SMILES
stringlengths 18
92
| Deep SMILES
stringlengths 17
96
| SELFIES
stringlengths 64
292
| SAFE
stringlengths 22
109
| Albuterol_Similarity
float64 0.08
0.64
| Amlodipine_MPO
float64 0
0.57
| Celecoxib_Rediscovery
float64 0
0.41
| Deco Hop
float64 0.25
0.62
| DRD2
float64 0
1
| Fexofenadine_MPO
float64 0
0.7
| GSK3B
float64 0
0.84
| Isomers_C7H8N2O2
float64 0
0.74
| Isomers_C9H10N2O2PF2Cl
float64 0
0.87
| JNK3
float64 0
0.43
| Median 1
float64 0
0.23
| Median 2
float64 0.01
0.21
| Mestranol_Similarity
float64 0.02
0.51
| Osimertinib_MPO
float64 0
0.8
| Perindopril_MPO
float64 0
0.48
| Ranolazine_MPO
float64 0
0.15
| Scaffold Hop
float64 0.33
0.52
| Sitagliptin_MPO
float64 0
0.44
| Thiothixene_Rediscovery
float64 0.01
0.4
| Troglitazone_Rediscovery
float64 0.02
0.28
| Valsartan_SMARTS
float64 0
0
| Zaleplon_MPO
float64 0
0.54
| docking_parp1
float64 -11.6
10k
| docking_fa7
float64 -9.7
10k
| docking_5ht1b
float64 -11.7
10k
| docking_jak2
float64 -11.1
10k
| docking_braf
float64 -11.2
10k
| QED
float64 0.11
0.95
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCOc1ccccc1CNCCN1CCO[C@H](CC)C1
|
C=CCOcccccc6CNCCNCCO[C@H]CC))C6
|
[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2]
|
c13ccccc18.N16CCO[C@H]7C1.C=CC2.C5C6.O23.C48.N45.C7C
| 0.337165 | 0.149564 | 0.08 | 0.513916 | 0.010562 | 0.003196 | 0.02 | 0 | 0 | 0 | 0.062598 | 0.111715 | 0.260417 | 0.002381 | 0.114906 | 0.01687 | 0.354362 | 0 | 0.18254 | 0.12782 | 0 | 0.000259 | -6.5 | -6 | -7.3 | -6.7 | -7.3 | 0.561152 |
Cc1cc(NC(=O)[C@@H]2CCN(C(=O)c3ccccc3)C2)ccc1F
|
CcccNC=O)[C@@H]CCNC=O)cccccc6)))))))C5)))))))ccc6F
|
[C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][F]
|
Cc1cc6ccc1F.[C@@H]17CCN5C1.c18ccccc1.C47=O.C58=O.N46
| 0.269504 | 0.434194 | 0.198276 | 0.532175 | 0.000008 | 0.040069 | 0.02 | 0 | 0 | 0 | 0.076985 | 0.129127 | 0.195719 | 0.016717 | 0.334664 | 0.065886 | 0.381953 | 0.000046 | 0.224 | 0.140741 | 0 | 0.320784 | -9.3 | -7.6 | -10.1 | -8.6 | -9.5 | 0.941235 |
CN1CC[C@H](C(=O)NC[C@@H]2CCN2C(=O)CC(N)=O)C1=O
|
CNCC[C@H]C=O)NC[C@@H]CCN4C=O)CCN)=O)))))))))))C5=O
|
[C][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring1][=O]
|
CN1CC[C@H]6C1=O.C4(=O)CC(N)=O.[C@@H]17CCN14.C36=O.N35.C57
| 0.113475 | 0.115376 | 0.04918 | 0.507992 | 0.00106 | 0.504167 | 0.03 | 0 | 0.000014 | 0 | 0.10949 | 0.097969 | 0.162926 | 0.609418 | 0.008344 | 0.000027 | 0.345411 | 0 | 0.11811 | 0.075188 | 0 | 0.020252 | -7.1 | -6.6 | -7.6 | -7.4 | -7.5 | 0.574425 |
CCN(C(=O)c1cc(C)ncn1)C1CN(C(=O)C2(C(N)=O)CC2)C1
|
CCNC=O)cccC)ncn6)))))))CCNC=O)CCN)=O))CC3))))C4
|
[C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][Ring1][N]
|
c17cc(C)ncn1.C16CN4C1.C189CC1.N356.C37=O.C48=O.C9(N)=O.CC5
| 0.180556 | 0.370266 | 0.097561 | 0.520838 | 0.000736 | 0.546973 | 0.07 | 0 | 0 | 0.01 | 0.091154 | 0.091375 | 0.197753 | 0.68372 | 0.148886 | 0.000838 | 0.364821 | 0 | 0.120301 | 0.111111 | 0 | 0.073565 | -7.8 | -5.8 | -7.8 | -6.9 | -6.3 | 0.746571 |
CN(CCO)C[C@@H]1CCN(C(=O)CN2CCN(C)C(=O)C2)C1
|
CNCCO)))C[C@@H]CCNC=O)CNCCNC)C=O)C6))))))))C5
|
[C][N][Branch1][Ring2][C][C][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][S]
|
N16CCN(C)C(=O)C1.[C@@H]17CCN3C1.C3(=O)C6.CN45.C4CO.C57
| 0.138889 | 0.11353 | 0.03937 | 0.507583 | 0.014081 | 0.221481 | 0.01 | 0 | 0 | 0 | 0.110432 | 0.101587 | 0.165854 | 0.162127 | 0.007278 | 0.000065 | 0.344792 | 0 | 0.168 | 0.088889 | 0 | 0.000097 | -7 | -6.9 | -4.9 | -6.6 | -6.1 | 0.648773 |
Cc1cnc(F)cc1-c1ccc2c(c1)SCC(=O)N2
|
CccncF)cc6-cccccc6)SCC=O)N6
|
[C][C][=C][N][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Ring1][Branch2]
|
c13ccc2c(c1)SCC(=O)N2.Cc1cnc(F)cc13
| 0.20155 | 0.386164 | 0.201923 | 0.536715 | 0.00042 | 0.011334 | 0.21 | 0.000133 | 0.133237 | 0.04 | 0.039784 | 0.123466 | 0.121212 | 0.006087 | 0.156813 | 0.047881 | 0.388814 | 0.000002 | 0.168067 | 0.176471 | 0 | 0.004116 | -8.7 | -6.8 | -9 | -9.2 | -9.1 | 0.81168 |
CNC(=O)CN1CC[C@@H](NC(=O)Cn2c(C)cc(C)nc2=O)C1
|
CNC=O)CNCC[C@@H]NC=O)CncC)ccC)nc6=O))))))))))C5
|
[C][N][C][=Branch1][C][=O][C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=O][C][Ring2][Ring1][C]
|
n17c(C)cc(C)nc1=O.N15CC[C@@H]6C1.C3(=O)C5.C4(=O)C7.CN3.N46
| 0.166667 | 0.136766 | 0.089431 | 0.525756 | 0.007027 | 0.524807 | 0.03 | 0 | 0 | 0 | 0.113726 | 0.105928 | 0.158879 | 0.696549 | 0.149532 | 0.000148 | 0.372254 | 0 | 0.147287 | 0.128788 | 0 | 0.014229 | -7.7 | -7 | -5.4 | -7.5 | -7.3 | 0.709822 |
N#Cc1cccnc1N1CCCC[C@H](NC(=O)[C@@]23CCCC[C@@H]2C3)C1
|
N#Cccccnc6NCCCC[C@H]NC=O)[C@@]CCCC[C@@H]6C7)))))))))C7
|
[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][P]
|
N#Cc1cccnc15.N15CCCC[C@H]6C1.[C@@]127CCCC[C@@H]1C2.C47=O.N46
| 0.20915 | 0.103489 | 0.066667 | 0.514242 | 0.004399 | 0.288193 | 0.06 | 0 | 0 | 0 | 0.089494 | 0.072921 | 0.225108 | 0.127998 | 0.139045 | 0.071194 | 0.354854 | 0.00057 | 0.097222 | 0.081633 | 0 | 0.001769 | -8.3 | -7.4 | -9 | -7 | -7.9 | 0.919668 |
CO[C@H]1C[C@H](c2n[nH]c(C)n2)N(C(=O)C2CCC(C3CC3)CC2)C1
|
CO[C@H]C[C@H]cn[nH]cC)n5)))))NC=O)CCCCCCC3)))CC6)))))))C5
|
[C][O][C@H1][C][C@H1][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1]
|
C16CCC(C2CC2)CC1.[C@H]15C[C@H]7N4C1.c17n[nH]c(C)n1.C46=O.CO5
| 0.115385 | 0.110502 | 0.05303 | 0.511029 | 0.00953 | 0.28834 | 0.13 | 0 | 0 | 0.05 | 0.114374 | 0.074329 | 0.230303 | 0.15942 | 0.146383 | 0.045464 | 0.35 | 0.002011 | 0.06993 | 0.076923 | 0 | 0.000134 | -8 | -6.6 | -7.4 | -9.1 | -7.5 | 0.919873 |
O=C(C[C@@H]1C=CCCC1)N[C@H]1CCCN(C(=O)CC2CCC2)CC1
|
O=CC[C@@H]C=CCCC6)))))))N[C@H]CCCNC=O)CCCCC4))))))CC7
|
[O][=C][Branch1][#Branch2][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][=C]
|
[C@H]15CCCN4CC1.[C@@H]16C=CCCC1.O=C3C6.C4(=O)C7.C17CCC1.N35
| 0.087227 | 0.28545 | 0.037037 | 0.506383 | 0.005041 | 0.036558 | 0 | 0 | 0 | 0 | 0.076139 | 0.061136 | 0.160606 | 0.011719 | 0.007908 | 0.067109 | 0.342979 | 0 | 0.092199 | 0.061644 | 0 | 0 | -8.3 | -6.5 | -8.8 | -8 | -8.9 | 0.784335 |
CN(C(=O)[C@H]1COC(=O)N1)C1CN(CC(=O)NC2CC2)C1
|
CNC=O)[C@H]COC=O)N5))))))CCNCC=O)NCCC3))))))C4
|
[C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][O]
|
[C@H]18COC(=O)N1.C16CN5C1.C5C4=O.CN36.C38=O.C17CC1.N47
| 0.113475 | 0.29905 | 0.04065 | 0.508125 | 0.002889 | 0.473898 | 0.01 | 0 | 0.000014 | 0 | 0.116883 | 0.080551 | 0.146667 | 0.586155 | 0.008114 | 0.000079 | 0.345611 | 0 | 0.100775 | 0.083333 | 0 | 0.021745 | -7.3 | -6.5 | -7.4 | -7.3 | -6.7 | 0.645283 |
C[C@@H](CC(=O)O)N(C)C(=O)[C@@H]1CCCCS1(=O)=O
|
C[C@@H]CC=O)O)))NC)C=O)[C@@H]CCCCS6=O)=O
|
[C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O]
|
[C@@H]14CCCCS1(=O)=O.C[C@H]3CC(=O)O.N23C.C24=O
| 0.144578 | 0.005425 | 0.026087 | 0.25905 | 0.000288 | 0.467711 | 0 | 0 | 0.00038 | 0.01 | 0.133511 | 0.052455 | 0.139194 | 0.55965 | 0.009012 | 0.001941 | 0.347009 | 0.000002 | 0.090909 | 0.072581 | 0 | 0.003683 | -6.1 | -5.5 | -6.8 | -6.3 | -6.2 | 0.796311 |
CCN(CCNC(=O)c1cnc(O)n1C)Cc1cc(F)ccc1C
|
CCNCCNC=O)ccncO)n5C))))))))))CcccF)ccc6C
|
[C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C]
|
c18cc(F)ccc1C.c17cnc(O)n1C.N346.C4C5.C27=O.CC3.N25.C68
| 0.329588 | 0.161057 | 0.151261 | 0.550175 | 0.019485 | 0.287335 | 0.01 | 0 | 0 | 0.05 | 0.049417 | 0.107827 | 0.210363 | 0.225229 | 0.323788 | 0.021293 | 0.409153 | 0.07435 | 0.161538 | 0.151515 | 0 | 0.039864 | -8 | -7.1 | -7.6 | -8.7 | -7.4 | 0.810321 |
C/C=C(/C)C(=O)N1CCC[C@H](N(C)Cc2ccc(C)nc2C)C1
|
C/C=C/C)C=O)NCCC[C@H]NC)CccccC)nc6C)))))))))C6
|
[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][P]
|
c17ccc(C)nc1C.N13CCC[C@H]5C1.C=6(C)C3=O.N45C.CC=6.C47
| 0.266667 | 0.136766 | 0.098361 | 0.523449 | 0.002795 | 0.004862 | 0.02 | 0 | 0 | 0.02 | 0.10777 | 0.099403 | 0.283128 | 0.002547 | 0.135464 | 0.03511 | 0.368767 | 0 | 0.165354 | 0.137405 | 0 | 0.000061 | -8.7 | -6.3 | -6.5 | -7.9 | -7.6 | 0.801231 |
CN(C(=O)C(N)=O)[C@H]1CCN(C(=O)[C@@H]2COC(=O)N2)C1
|
CNC=O)CN)=O)))[C@H]CCNC=O)[C@@H]COC=O)N5))))))C5
|
[C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N]
|
[C@H]15CCN4C1.[C@@H]16COC(=O)N1.C3(=O)C(N)=O.CN35.C46=O
| 0.117216 | 0.111381 | 0.05042 | 0.508089 | 0.000762 | 0.461942 | 0.03 | 0 | 0.007061 | 0.01 | 0.105839 | 0.082522 | 0.164524 | 0.623067 | 0.007512 | 0.000011 | 0.345557 | 0 | 0.094488 | 0.076923 | 0 | 0.004301 | -7.6 | -6.5 | -5.6 | -7.4 | -7.3 | 0.549178 |
CN(CC(=O)O[C@H](c1ccccc1)c1ccnn1C)S(C)(=O)=O
|
CNCC=O)O[C@H]cccccc6))))))cccnn5C))))))))))SC)=O)=O
|
[C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][N][Ring1][Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O]
|
c17ccccc1.c16ccnn1C.C4C2=O.S5(C)(=O)=O.CN45.[C@H]367.O23
| 0.30303 | 0.15454 | 0.175439 | 0.523984 | 0.000017 | 0.480526 | 0.03 | 0 | 0.00001 | 0.01 | 0.051111 | 0.12988 | 0.134503 | 0.485605 | 0.313625 | 0.005711 | 0.369576 | 0.005708 | 0.243697 | 0.120301 | 0 | 0.142892 | -7.1 | -5.8 | -7.4 | -7.2 | -8.3 | 0.733014 |
C[C@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@H]1O
|
C[C@H]CNC=O)CccF)cccc6Cl)))))))))C[C@@H]5O
|
[C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C@@H1][Ring1][S][O]
|
c14c(F)cccc1Cl.C[C@H]1CN3C[C@@H]1O.C3(=O)C4
| 0.36036 | 0.155021 | 0.111111 | 0.508285 | 0.000898 | 0.008462 | 0 | 0.000001 | 0.036425 | 0 | 0.104257 | 0.095958 | 0.211335 | 0.007228 | 0.116866 | 0.009932 | 0.345853 | 0.000179 | 0.12605 | 0.125 | 0 | 0.020117 | -7.2 | -6.3 | -7.6 | -7.8 | -8 | 0.891979 |
CNS(=O)(=O)[C@@H]1CCN(Cc2cccc(S(N)(=O)=O)c2)C1
|
CNS=O)=O)[C@@H]CCNCcccccSN)=O)=O))c6)))))))C5
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Ring1][S]
|
c15cccc(S(N)(=O)=O)c1.S4(=O)(=O)[C@@H]1CCN3C1.CN4.C35
| 0.325203 | 0.13061 | 0.196262 | 0.518088 | 0.000934 | 0.502483 | 0.01 | 0 | 0.000129 | 0 | 0.087706 | 0.122838 | 0.156863 | 0.708422 | 0.118322 | 0.000484 | 0.360667 | 0 | 0.20339 | 0.125984 | 0 | 0.021389 | -7.9 | -6.5 | -7.8 | -7.7 | -7.6 | 0.751756 |
CCN(c1cc(C)ncn1)[C@H](C)CNC(=O)[C@@H]1CCc2nc[nH]c2C1
|
CCNcccC)ncn6))))))[C@H]C)CNC=O)[C@@H]CCcnc[nH]c5C9
|
[C][C][N][Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2]
|
[C@@H]18CCc2nc[nH]c2C1.c17cc(C)ncn1.[C@@H]5(C)C6.N457.C38=O.CC4.N36
| 0.213333 | 0.38378 | 0.092308 | 0.546892 | 0.008444 | 0.529494 | 0.15 | 0 | 0 | 0.02 | 0.117187 | 0.099893 | 0.21286 | 0.544561 | 0.368782 | 0.017106 | 0.404193 | 0.007742 | 0.130435 | 0.137681 | 0 | 0.001196 | -8 | -6.8 | -8.5 | -8.1 | -7.9 | 0.83335 |
C[C@H]1C[C@H](C(=O)NCC2(O)CN(C(=O)Cn3cccn3)C2)CO1
|
C[C@H]C[C@H]C=O)NCCO)CNC=O)Cncccn5)))))))C4)))))))CO5
|
[C][C@H1][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=N][C][O][Ring2][Ring1][=Branch1]
|
C[C@H]1C[C@H]7CO1.C19(O)CN5C1.n18cccn1.C5(=O)C8.C47=O.N46.C69
| 0.196491 | 0.332018 | 0.062992 | 0.517691 | 0.001356 | 0.50376 | 0 | 0 | 0 | 0.05 | 0.093386 | 0.08572 | 0.190016 | 0.674421 | 0.148886 | 0.000197 | 0.360067 | 0 | 0.11194 | 0.102941 | 0 | 0.027479 | -7.8 | -5.7 | -7.4 | -6.6 | -7.5 | 0.724555 |
Cc1nccc(N2CCN(C[C@@H](C)O)C[C@@H]2C)n1
|
CcncccNCCNC[C@@H]C)O)))C[C@@H]6C)))))))n6
|
[C][C][=N][C][=C][C][Branch2][Ring1][C][N][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch2][C][=N][Ring1][P]
|
N14CCN3C[C@@H]1C.Cc1nccc4n1.C3[C@@H](C)O
| 0.270042 | 0.113285 | 0.080357 | 0.517445 | 0.018728 | 0.047516 | 0.03 | 0 | 0.000002 | 0.03 | 0.135007 | 0.095875 | 0.2158 | 0.043208 | 0.122063 | 0.002316 | 0.359694 | 0.000019 | 0.153846 | 0.114754 | 0 | 0.015756 | -6.7 | -5.5 | -6.5 | -7.3 | -6.7 | 0.854567 |
Cc1ccc(C(=O)N[C@H]2CCCN(c3ccc(C#N)nn3)[C@H]2C)c(C)c1
|
CccccC=O)N[C@H]CCCNccccC#N))nn6))))))[C@H]6C)))))))))cC)c6
|
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C@H1][Ring1][=C][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2]
|
Cc1ccc7c(C)c1.[C@H]16CCCN5[C@H]1C.c15ccc(C#N)nn1.C47=O.N46
| 0.28866 | 0.380839 | 0.180328 | 0.540843 | 0.001638 | 0.514774 | 0.05 | 0 | 0 | 0.02 | 0.108696 | 0.125329 | 0.255628 | 0.334116 | 0.340997 | 0.065911 | 0.395052 | 0.008954 | 0.179104 | 0.160584 | 0 | 0.026511 | -9.8 | -6.5 | -6.1 | -7.5 | -7.8 | 0.921245 |
Cn1cc(C(=O)N2CC(NC(=O)[C@H]3CCNC(=O)C3)C2)n(C)c1=O
|
CnccC=O)NCCNC=O)[C@H]CCNC=O)C6))))))))C4)))))nC)c5=O
|
[C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O]
|
Cn1cc7n(C)c1=O.[C@H]18CCNC(=O)C1.N14CC6C1.C47=O.C58=O.N56
| 0.133333 | 0.330719 | 0.0625 | 0.519695 | 0.001157 | 0.494479 | 0.02 | 0 | 0 | 0 | 0.111033 | 0.11367 | 0.145833 | 0.674432 | 0.148248 | 0.000038 | 0.363095 | 0 | 0.111111 | 0.10219 | 0 | 0.031986 | -8.2 | -6.7 | -7.9 | -7.4 | -7.5 | 0.679086 |
CC(C)CN1CCC[C@@H]1C(=O)N(C)[C@H](C)CNC(=O)C1(C)CC1
|
CCC)CNCCC[C@@H]5C=O)NC)[C@H]C)CNC=O)CC)CC3
|
[C][C][Branch1][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2]
|
N14CCC[C@@H]17.CC(C)C4.[C@@H]5(C)C6.C18(C)CC1.C27=O.N25C.C38=O.N36
| 0.138889 | 0.11353 | 0.03125 | 0.507496 | 0.003583 | 0.05023 | 0.02 | 0 | 0 | 0 | 0.146361 | 0.060475 | 0.17244 | 0.034515 | 0.008853 | 0.012774 | 0.34466 | 0.000008 | 0.114504 | 0.105263 | 0 | 0 | -7.1 | -5.3 | -7.2 | -7.3 | -6.5 | 0.77805 |
CCCN(C)CCC(=O)N[C@@H]1CN(C(=O)[C@H]2CC2(F)F)C[C@H]1OC
|
CCCNC)CCC=O)N[C@@H]CNC=O)[C@H]CC3F)F)))))C[C@H]5OC
|
[C][C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C@H1][Ring1][N][O][C]
|
[C@@H]18CN4C[C@H]15.C7CC3=O.[C@H]19CC1(F)F.CCC6.N67C.C49=O.N38.O5C
| 0.105611 | 0.136213 | 0.046512 | 0.510354 | 0.006006 | 0.132098 | 0.04 | 0 | 0 | 0.07 | 0.107143 | 0.065645 | 0.205837 | 0.105704 | 0.0083 | 0.003052 | 0.348979 | 0.000031 | 0.095588 | 0.086957 | 0 | 0.000321 | -6.6 | -5.5 | -6.4 | -6.3 | -7 | 0.702709 |
O=[N+]([O-])c1ccc(NC[C@@H]2CCCS2)c2ncccc12
|
O=[N+][O-])ccccNC[C@@H]CCCS5)))))))cncccc%106
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][S][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][P][Ring1][=Branch1]
|
O=[N+]([O-])c1ccc4c2ncccc12.[C@@H]15CCCS1.N34.C35
| 0.245211 | 0.340151 | 0.121739 | 0.526255 | 0.001207 | 0.272245 | 0.06 | 0 | 0.010436 | 0.08 | 0.073044 | 0.107148 | 0.167521 | 0.097263 | 0.273861 | 0.108305 | 0.373007 | 0.000269 | 0.153226 | 0.133858 | 0 | 0.061927 | -8.2 | -6.6 | -7.5 | -7.5 | -7.7 | 0.689374 |
CC(C)NC(=O)CN[C@@H](CNC(=O)c1ccoc1Cl)C(C)C
|
CCC)NC=O)CN[C@@H]CNC=O)cccoc5Cl)))))))))CC)C
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][Cl][C][Branch1][C][C][C]
|
[C@H]6(C7)C(C)C.c18ccoc1Cl.C2(=O)C5.CC4C.C38=O.N24.N56.N37
| 0.298039 | 0.007153 | 0.065574 | 0.517172 | 0.004588 | 0.40572 | 0.01 | 0 | 0 | 0 | 0.066392 | 0.063255 | 0.149206 | 0.450533 | 0.132862 | 0.018027 | 0.359282 | 0.045205 | 0.090909 | 0.10687 | 0 | 0.008419 | -6.9 | -6.4 | -7.9 | -7 | -7.2 | 0.678842 |
C#CCNC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1(C)C
|
C#CCNC=O)CCNCCNC=O)OCC)C)C))))CC6C)C
|
[C][#C][C][N][C][=Branch1][C][=O][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][Branch1][C][C][C]
|
N17CCN4CC1(C)C.C3(=O)CC7.C5(C)(C)C.C#CC6.C24=O.N36.O25
| 0.138889 | 0.005907 | 0.03937 | 0.50882 | 0.002771 | 0.120886 | 0.01 | 0 | 0 | 0.01 | 0.094491 | 0.067612 | 0.162373 | 0.100605 | 0.007278 | 0.008723 | 0.346661 | 0.000427 | 0.114504 | 0.097015 | 0 | 0.000033 | -7.3 | -6.1 | -5 | -6.7 | -6.5 | 0.795764 |
CN1CCO[C@@H](C(=O)N2C[C@H]3CN(C/C(Cl)=C/Cl)C[C@H]3C2)C1
|
CNCCO[C@@H]C=O)NC[C@H]CNC/CCl)=C/Cl))))C[C@H]5C8)))))))))C6
|
[C][N][C][C][O][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][/C][Branch1][C][Cl][=C][/Cl][C][C@H1][Ring1][#Branch2][C][Ring1][=N][C][Ring2][Ring1][Branch1]
|
N14C[C@@H]2CN5C[C@@H]2C1.CN1CCO[C@@H]6C1.C5/C(Cl)=C/Cl.C46=O
| 0.093333 | 0.247121 | 0.023077 | 0.505688 | 0.016461 | 0.003891 | 0.01 | 0 | 0 | 0.01 | 0.076696 | 0.067562 | 0.205638 | 0.003801 | 0.006773 | 0.002404 | 0.341929 | 0.000001 | 0.105263 | 0.049645 | 0 | 0.013541 | -7.5 | -6.9 | -7.2 | -7 | -7.2 | 0.763353 |
COC[C@@H](OC)C(=O)NC[C@H](O)CNC(=O)c1cccn1C
|
COC[C@@H]OC))C=O)NC[C@H]O)CNC=O)ccccn5C
|
[C][O][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C]
|
C4[C@@H]5C2=O.c18cccn1C.C6[C@H](O)C7.C38=O.CO4.O5C.N26.N37
| 0.222222 | 0.007793 | 0.07377 | 0.521731 | 0.001358 | 0.486747 | 0.01 | 0 | 0 | 0 | 0.059524 | 0.07781 | 0.197655 | 0.719853 | 0.146826 | 0.000168 | 0.366171 | 0 | 0.115385 | 0.106061 | 0 | 0.008423 | -6.1 | -5.6 | -6.1 | -6.2 | -6.4 | 0.536684 |
CN1CC(=O)Nc2cnc(N3CC(=O)N(C4CC4)C(=O)C3)nc21
|
CNCC=O)NccncNCC=O)NCCC3)))C=O)C6))))))nc6%10
|
[C][N][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][O][N][=C][Ring1][P][Ring2][Ring1][=Branch1]
|
CN1CC(=O)Nc2cnc5nc21.N15CC(=O)N6C(=O)C1.C16CC1
| 0.14966 | 0.117239 | 0.097561 | 0.518401 | 0.002097 | 0.494479 | 0.13 | 0 | 0.000553 | 0.02 | 0.093386 | 0.13944 | 0.132743 | 0.727823 | 0.120087 | 0.000306 | 0.36114 | 0 | 0.128788 | 0.12782 | 0 | 0.052638 | -8.4 | -6.6 | -7.2 | -8.6 | -8.6 | 0.713344 |
C[C@H](O)CNC[C@]1(C)CCN(C(=O)c2c[nH]c(C(N)=O)c2)C1
|
C[C@H]O)CNC[C@]C)CCNC=O)cc[nH]cCN)=O))c5))))))C5
|
[C][C@H1][Branch1][C][O][C][N][C][C@][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][Ring1][S]
|
[C@@]18(C)CCN3C1.c17c[nH]c6c1.C[C@H](O)C4.C37=O.C6(N)=O.N45.C58
| 0.313725 | 0.133774 | 0.082645 | 0.521589 | 0.004273 | 0.545178 | 0.06 | 0 | 0 | 0.02 | 0.111812 | 0.087447 | 0.212801 | 0.645497 | 0.146826 | 0.001223 | 0.365957 | 0 | 0.124031 | 0.131783 | 0 | 0.008365 | -7.8 | -7.3 | -7.9 | -7.8 | -7.1 | 0.589464 |
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)[C@H]2COC(=O)N2)CC1
|
C[C@@H]C=O)NCCC3)))))NCCNC=O)[C@H]COC=O)N5))))))CC6
|
[C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C]
|
N15CCN4CC1.[C@H]17COC(=O)N1.C[C@H]5C3=O.C16CC1.C47=O.N36
| 0.108844 | 0.279508 | 0.03937 | 0.508216 | 0.002992 | 0.484627 | 0.07 | 0 | 0 | 0.01 | 0.117851 | 0.094491 | 0.171521 | 0.58207 | 0.007967 | 0.000178 | 0.345748 | 0 | 0.106061 | 0.072993 | 0 | 0.012774 | -7.8 | -7 | -7.7 | -7.9 | -7 | 0.68817 |
CCC[C@@H](C)C(=O)N1CCC2(CC1)CN(C(=O)C1(C)CCCC1)C2
|
CCC[C@@H]C)C=O)NCCCCC6))CNC=O)CC)CCCC5))))))C4
|
[C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C]
|
N13CCC2(CC1)CN4C2.CCC[C@@H](C)C3=O.C15(C)CCCC1.C45=O
| 0.132013 | 0.30266 | 0.030075 | 0.504896 | 0.011682 | 0.009073 | 0 | 0 | 0 | 0 | 0.109734 | 0.065339 | 0.180015 | 0.003256 | 0.008864 | 0.048743 | 0.340731 | 0 | 0.110294 | 0.085714 | 0 | 0 | -7.6 | -6.5 | -8.2 | -6.5 | -7.7 | 0.789862 |
Cc1cncc(C)c1C(=O)N[C@@H]1CCN(CC(N)=O)[C@H](C)C1
|
CccnccC)c6C=O)N[C@@H]CCNCCN)=O)))[C@H]C)C6
|
[C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@H1][Branch1][C][C][C][Ring1][O]
|
Cc1cncc(C)c15.[C@@H]14CCN3[C@H](C)C1.C3C(N)=O.C25=O.N24
| 0.222222 | 0.143076 | 0.10084 | 0.524893 | 0.035436 | 0.533392 | 0.09 | 0 | 0 | 0.02 | 0.133609 | 0.091017 | 0.206897 | 0.594058 | 0.151521 | 0.004995 | 0.37095 | 0.000257 | 0.124031 | 0.123077 | 0 | 0.013599 | -8.1 | -6.1 | -7.9 | -8.1 | -7.3 | 0.859601 |
CCc1ccc(F)cc1C(=O)N1C[C@H]2CN(CC3CC3)C[C@@]2(C)C1
|
CCccccF)cc6C=O)NC[C@H]CNCCCC3))))C[C@@]5C)C8
|
[C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@@][Ring1][=Branch2][Branch1][C][C][C][Ring1][=N]
|
N14C[C@H]2CN5C[C@@]2(C)C1.c18ccc(F)cc16.C46=O.C17CC1.CC8.C57
| 0.307692 | 0.134595 | 0.104 | 0.519796 | 0.821078 | 0.000405 | 0.01 | 0 | 0 | 0.01 | 0.121566 | 0.110782 | 0.333333 | 0.000248 | 0.142479 | 0.02645 | 0.363248 | 0 | 0.160305 | 0.133333 | 0 | 0.000639 | -8.7 | -6.7 | -6 | -8.5 | -7.7 | 0.846356 |
Cc1nc(CN2C[C@H]3C[C@H]2[C@H]3NC(=O)c2csnc2C)c(C)o1
|
CcncCNC[C@H]C[C@H]5[C@H]4NC=O)ccsnc5C)))))))))))))))cC)o5
|
[C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1]
|
Cc1nc8c(C)o1.N15C[C@H]2C[C@H]1[C@H]26.c17csnc1C.C47=O.C58.N46
| 0.243728 | 0.006295 | 0.088 | 0.52979 | 0.017206 | 0.261363 | 0.01 | 0 | 0.000001 | 0.01 | 0.099245 | 0.090196 | 0.169361 | 0.227533 | 0.377964 | 0.023632 | 0.378349 | 0.189691 | 0.111111 | 0.143939 | 0 | 0.132862 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.927787 |
CCCCN(C)C(=O)CS[C@@H]1CCC[C@H](OC)C1
|
CCCCNC)C=O)CS[C@@H]CCC[C@H]OC))C6
|
[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C@@H1][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2]
|
[C@@H]16CCC[C@H]3C1.CCCC4.C2(=O)C5.N24C.S56.O3C
| 0.139535 | 0.006447 | 0.016807 | 0.503497 | 0.000972 | 0.00106 | 0.01 | 0 | 0 | 0 | 0.144216 | 0.06055 | 0.204831 | 0.000779 | 0.008634 | 0.019297 | 0.338617 | 0 | 0.097561 | 0.079365 | 0 | 0.000354 | -5.7 | -5.3 | -6.4 | -6.2 | -6.1 | 0.714071 |
Cc1cc(CN2CC[C@@H](NC(=O)c3cnon3)[C@@H](C)C2)cs1
|
CcccCNCC[C@@H]NC=O)ccnon5)))))))[C@@H]C)C6)))))))cs5
|
[C][C][=C][C][Branch2][Ring1][O][C][N][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C@@H1][Branch1][C][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1]
|
N15CC[C@@H]6[C@@H](C)C1.Cc1cc8cs1.c17cnon1.C47=O.C58.N46
| 0.231884 | 0.333333 | 0.098361 | 0.526901 | 0.009815 | 0.280594 | 0.01 | 0 | 0.000003 | 0 | 0.108434 | 0.098668 | 0.230118 | 0.222646 | 0.341565 | 0.025221 | 0.373984 | 0.171896 | 0.138462 | 0.128788 | 0 | 0.10533 | -8.1 | -6.8 | -8.2 | -8.1 | -6.7 | 0.933681 |
O=C(O)c1nccc(N2CCCC[C@H]2C(=O)NCC(F)F)n1
|
O=CO)cncccNCCCC[C@H]6C=O)NCCF)F)))))))))))n6
|
[O][=C][Branch1][C][O][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][=N][Ring2][Ring1][Ring1]
|
c17nccc5n1.N15CCCC[C@H]16.C4C(F)F.O=C7O.C36=O.N34
| 0.170213 | 0.118638 | 0.090909 | 0.520886 | 0.001302 | 0.565007 | 0.02 | 0 | 0.00378 | 0.02 | 0.084337 | 0.082322 | 0.185008 | 0.685033 | 0.164521 | 0.006099 | 0.364894 | 0.001441 | 0.106061 | 0.088889 | 0 | 0.046736 | -7.6 | -6.8 | -8.4 | -7.5 | -7.1 | 0.83875 |
O=C(O)c1cccc(-c2nc(Cn3ccnc3)cs2)c1
|
O=CO)ccccc-cncCnccnc5))))))cs5)))))c6
|
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][S][Ring1][O][=C][Ring1][P]
|
c14cccc7c1.c17nc6cs1.n15ccnc1.O=C4O.C56
| 0.143369 | 0.353553 | 0.172727 | 0.545851 | 0.001681 | 0.244066 | 0.03 | 0.000075 | 0.099013 | 0.01 | 0.016541 | 0.097889 | 0.091728 | 0.143847 | 0.08812 | 0.045571 | 0.402619 | 0.013647 | 0.153226 | 0.107692 | 0 | 0.007025 | -8 | -6.9 | -8.4 | -7.9 | -8.3 | 0.799997 |
Cc1ncc(CC(=O)N2CC[C@H](NC(=O)c3[nH]ccc3C)[C@@H](C)C2)o1
|
CcnccCC=O)NCC[C@H]NC=O)c[nH]ccc5C))))))))[C@@H]C)C6))))))))o5
|
[C][C][=N][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C@@H1][Branch1][C][C][C][Ring1][S][O][Ring2][Ring1][Branch2]
|
N14CC[C@H]6[C@@H](C)C1.Cc1ncc8o1.c17[nH]ccc1C.C8C4=O.C57=O.N56
| 0.247423 | 0.408248 | 0.110236 | 0.523569 | 0.004265 | 0.553486 | 0.07 | 0 | 0 | 0.06 | 0.11236 | 0.112855 | 0.234935 | 0.576997 | 0.382546 | 0.023215 | 0.368948 | 0.015355 | 0.139706 | 0.155556 | 0 | 0.01309 | -9.4 | -8 | -8.6 | -7.6 | -8.1 | 0.88508 |
c1cncc(OC[C@@H]2CC[C@@H]3[C@@H](CCN3Cc3cnc[nH]3)O2)c1
|
ccnccOC[C@@H]CC[C@@H][C@@H]CCN5Cccnc[nH]5)))))))))O6))))))))c6
|
[C][=C][N][=C][C][Branch2][Ring1][#Branch2][O][C][C@@H1][C][C][C@@H1][C@@H1][Branch1][=C][C][C][N][Ring1][Branch1][C][C][=C][N][=C][NH1][Ring1][Branch1][O][Ring1][#C][=C][Ring2][Ring1][#Branch1]
|
[C@@H]17CC[C@@H]2[C@@H](CCN26)O1.c1cncc5c1.c18cnc[nH]1.O45.C47.C68
| 0.20202 | 0.115014 | 0.085271 | 0.519229 | 0.141153 | 0.178442 | 0.13 | 0 | 0 | 0.01 | 0.076139 | 0.101895 | 0.281595 | 0.121358 | 0.333333 | 0.021102 | 0.36239 | 0.053727 | 0.132353 | 0.123188 | 0 | 0.06727 | -8.3 | -7 | -8 | -7.7 | -7.3 | 0.914419 |
Cn1cc(C(=O)N[C@H]2[C@H]3C[C@H]2N(C(=O)Cc2ccc[nH]2)C3)n(C)c1=O
|
CnccC=O)N[C@H][C@H]C[C@H]4NC=O)Ccccc[nH]5)))))))C5))))))))nC)c5=O
|
[C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O]
|
Cn1cc7n(C)c1=O.[C@H]16[C@H]2C[C@H]1N5C2.c18ccc[nH]1.C5(=O)C8.C47=O.N46
| 0.2 | 0.007268 | 0.093023 | 0.522053 | 0.004648 | 0.546022 | 0.05 | 0 | 0 | 0 | 0.087912 | 0.121784 | 0.19256 | 0.654427 | 0.406558 | 0.000701 | 0.366658 | 0 | 0.139706 | 0.130435 | 0 | 0.07686 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.792902 |
C=C[C@](C)(O)CC(=O)N[C@H](C)CCCCNCc1ccc(C)c(C)c1
|
C=C[C@]C)O)CC=O)N[C@H]C)CCCCNCccccC)cC)c6
|
[C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2]
|
C=C[C@](C)(O)CC2=O.c16ccc(C)c(C)c1.[C@@H]3(C)CCCC4.N23.N45.C56
| 0.418605 | 0.007112 | 0.103175 | 0.521695 | 0.003674 | 0.151849 | 0 | 0 | 0 | 0 | 0.059861 | 0.075137 | 0.276094 | 0.051871 | 0.123116 | 0.095556 | 0.366116 | 0 | 0.116788 | 0.149254 | 0 | 0 | -7.8 | -5.3 | -7.6 | -7.3 | -7.2 | 0.425043 |
CCCNC(=O)c1cccc(CNC(=O)c2cnco2)c1
|
CCCNC=O)cccccCNC=O)ccnco5))))))))c6
|
[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][=C][Ring1][#C]
|
c18cccc9c1.c17cnco1.CCC5.C38=O.C47=O.N35.C69.N46
| 0.313725 | 0.156526 | 0.13913 | 0.532944 | 0.000491 | 0.510705 | 0.01 | 0 | 0.000451 | 0 | 0.01991 | 0.103207 | 0.156667 | 0.502361 | 0.331918 | 0.018944 | 0.383116 | 0.172397 | 0.141732 | 0.123077 | 0 | 0.176516 | -7.6 | -6.9 | -8.5 | -7.4 | -8.7 | 0.847314 |
Cc1cc(CN2CCC[C@@H](NC(=O)[C@H]3COCCN3C)C2)on1
|
CcccCNCCC[C@@H]NC=O)[C@H]COCCN6C)))))))))C6)))))))on5
|
[C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][Ring1][S][O][N][=Ring2][Ring1][=Branch1]
|
N15CCC[C@@H]6C1.[C@H]17COCCN1C.Cc1cc8on1.C47=O.C58.N46
| 0.176871 | 0.288675 | 0.070313 | 0.519096 | 0.02442 | 0.285034 | 0.01 | 0 | 0 | 0.01 | 0.098097 | 0.095342 | 0.187793 | 0.245991 | 0.143076 | 0.002323 | 0.362189 | 0.000005 | 0.135338 | 0.085714 | 0 | 0.001434 | -7.5 | -6.3 | -7.5 | -7.6 | -7.8 | 0.864873 |
CCC[C@H](C)CCCC(=O)NCCNCCCOC(C)C
|
CCC[C@H]C)CCCC=O)NCCNCCCOCC)C
|
[C][C][C][C@H1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][O][C][Branch1][C][C][C]
|
CCC[C@H](C)CCCC1=O.C6CC2.C4C5.C3(C)C.N14.N56.O23
| 0.192593 | 0.00004 | 0.015748 | 0.511582 | 0.001705 | 0.03381 | 0 | 0 | 0 | 0 | 0.059748 | 0.026427 | 0.186301 | 0.016264 | 0.007376 | 0.04887 | 0.350835 | 0 | 0.043796 | 0.058824 | 0 | 0 | -5.2 | -4.1 | -4.9 | -5.7 | -5.7 | 0.484646 |
COCCO[C@@H]1COCC[C@@H]1N[C@@H](C)C1(Br)CC1
|
COCCO[C@@H]COCC[C@@H]6N[C@@H]C)CBr)CC3
|
[C][O][C][C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][Branch1][C][Br][C][C][Ring1][Ring2]
|
[C@@H]14COCC[C@@H]16.C17(Br)CC1.C2C3.[C@@H]57C.CO2.O34.N56
| 0.156863 | 0.101598 | 0.008333 | 0.505078 | 0.004636 | 0.005875 | 0.03 | 0 | 0 | 0 | 0.136505 | 0.047816 | 0.22029 | 0.006168 | 0.00715 | 0.006296 | 0.341006 | 0.000033 | 0.062992 | 0.088 | 0 | 0.001796 | -5.5 | -5.1 | -6 | -5.7 | -5.4 | 0.572193 |
CCCC(=O)N[C@@H](C)[C@@H]1CCCN(c2ccnc(C(C)(C)C)n2)C1
|
CCCC=O)N[C@@H]C)[C@@H]CCCNcccncCC)C)C))n6))))))C6
|
[C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][Ring1][S]
|
[C@@H]17CCCN5C1.c15ccnc6n1.CCCC3=O.C6(C)(C)C.[C@@H]47C.N34
| 0.208333 | 0.125935 | 0.07874 | 0.517792 | 0.010576 | 0.102558 | 0.02 | 0 | 0 | 0.08 | 0.117647 | 0.094145 | 0.231481 | 0.040718 | 0.156526 | 0.074906 | 0.360218 | 0 | 0.126866 | 0.109489 | 0 | 0 | -7.8 | -6.3 | -8 | -7.9 | -7.9 | 0.898673 |
C=C(C)CN1CC[C@@H](NC(=O)C(C)(C)CS(C)(=O)=O)[C@@H](O)C1
|
C=CC)CNCC[C@@H]NC=O)CC)C)CSC)=O)=O))))))[C@@H]O)C6
|
[C][=C][Branch1][C][C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Branch1][C][O][C][Ring2][Ring1][C]
|
C2(=O)C(C)(C)CS(C)(=O)=O.N13CC[C@@H]4[C@@H](O)C1.C=C(C)C3.N24
| 0.177778 | 0.005477 | 0.066667 | 0.260208 | 0.003175 | 0.489992 | 0.02 | 0 | 0 | 0.03 | 0.137674 | 0.074519 | 0.169872 | 0.520351 | 0.007882 | 0.001759 | 0.348759 | 0 | 0.126984 | 0.091603 | 0 | 0.000079 | -6.9 | -5.5 | -6.5 | -6.3 | -6.5 | 0.67798 |
CNC(=O)CNCCCNC(=O)COCCCOC
|
CNC=O)CNCCCNC=O)COCCCOC
|
[C][N][C][=Branch1][C][=O][C][N][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][O][C]
|
C1(=O)C6.C7CC8.C2(=O)C3.C4CC5.CN1.N67.N28.O34.O5C
| 0.151515 | 0.000048 | 0.024793 | 0.507471 | 0.002485 | 0.416267 | 0 | 0 | 0 | 0 | 0.030812 | 0.0284 | 0.146479 | 0.548914 | 0.006268 | 0.000158 | 0.344623 | 0 | 0.045455 | 0.05303 | 0 | 0.000596 | -4.9 | -4.8 | -4.9 | -5 | -5.6 | 0.392729 |
C[C@H](NC(=O)[C@@H]1CCCC[C@]1(C)N)c1nnc2n1CCC2
|
C[C@H]NC=O)[C@@H]CCCC[C@]6C)N)))))))))cnncn5CCC5
|
[C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1]
|
[C@@H]15CCCC[C@]1(C)N.c16nnc2n1CCC2.C[C@H]46.C35=O.N34
| 0.190476 | 0.266207 | 0.056911 | 0.527842 | 0.004095 | 0.466124 | 0 | 0 | 0 | 0 | 0.134119 | 0.061458 | 0.189055 | 0.504106 | 0.152202 | 0.009642 | 0.375406 | 0.005591 | 0.082707 | 0.090226 | 0 | 0.003091 | -8.2 | -7.6 | -7.8 | -7.7 | -7.1 | 0.878894 |
C[C@H]1[C@H](C(=O)NCCCc2ccccc2)CCN1C(=O)OC(C)(C)C
|
C[C@H][C@H]C=O)NCCCcccccc6)))))))))))CCN5C=O)OCC)C)C
|
[C][C@H1][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H]1[C@H]8CCN15.c19ccccc1.C7CC9.C6(C)(C)C.C48=O.C35=O.N47.O36
| 0.301075 | 0.167218 | 0.102362 | 0.509877 | 0.00076 | 0.109335 | 0 | 0 | 0 | 0 | 0.101124 | 0.116117 | 0.221198 | 0.0411 | 0.150186 | 0.081253 | 0.348259 | 0.000001 | 0.175573 | 0.148148 | 0 | 0.000006 | -8.9 | -6.5 | -8.4 | -7.9 | -8.4 | 0.831646 |
COCC(=O)N(C)CC(=O)N(C)[C@@H](C)CNC(=O)c1occc1C
|
COCC=O)NC)CC=O)NC)[C@@H]C)CNC=O)coccc5C
|
[C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C]
|
c19occc1C.C5C2=O.C6C3=O.[C@H]7(C)C8.N26C.N37C.C49=O.CO5.N48
| 0.229391 | 0.007446 | 0.071429 | 0.519635 | 0.000472 | 0.492319 | 0.02 | 0 | 0 | 0.02 | 0.056818 | 0.067991 | 0.170472 | 0.639635 | 0.148886 | 0.002201 | 0.363004 | 0.000001 | 0.11194 | 0.119403 | 0 | 0.002385 | -7.6 | -6.2 | -5.3 | -7 | -6.8 | 0.733854 |
COC(=O)[C@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ccc(C)nc1
|
COC=O)[C@H][C@H]O)CCCN6C=O)C=O)NccccC)nc6
|
[C][O][C][=Branch1][C][=O][C@H1][C@H1][Branch1][C][O][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1]
|
[C@H]16[C@H](O)CCCN13.c15ccc(C)nc1.C3(=O)C4=O.C26=O.CO2.N45
| 0.231884 | 0.150186 | 0.107438 | 0.51807 | 0.000066 | 0.548838 | 0.02 | 0 | 0.000007 | 0 | 0.121349 | 0.101666 | 0.226415 | 0.723315 | 0.163045 | 0.001104 | 0.360639 | 0 | 0.121212 | 0.128788 | 0 | 0.087558 | -7.9 | -6.3 | -7.6 | -7.2 | -7.6 | 0.579248 |
CCC(C)(C)C(=O)N[C@@H]1CN(C[C@H](O)COC)C[C@H]1O
|
CCCC)C)C=O)N[C@@H]CNC[C@H]O)COC)))))C[C@H]5O
|
[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=Branch2][C][C@H1][Branch1][C][O][C][O][C][C][C@H1][Ring1][O][O]
|
CCC(C)(C)C2=O.[C@@H]15CN4C[C@H]1O.C4[C@H](O)C3.N25.O3C
| 0.222222 | 0.006105 | 0.033333 | 0.506958 | 0.004776 | 0.460412 | 0 | 0 | 0 | 0 | 0.12025 | 0.057467 | 0.193492 | 0.436517 | 0.007791 | 0.000592 | 0.343847 | 0 | 0.078125 | 0.094488 | 0 | 0.000077 | -6.7 | -5 | -6.4 | -6.2 | -6.6 | 0.593251 |
CCOC(=O)NCC(=O)NCCOc1ccc(F)c(F)c1
|
CCOC=O)NCC=O)NCCOccccF)cF)c6
|
[C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
|
c17ccc(F)c(F)c1.C8C4=O.C23=O.C9C6.CC5.O25.N38.N49.O67
| 0.263566 | 0.008945 | 0.121739 | 0.522059 | 0.000663 | 0.336671 | 0.01 | 0 | 0.005586 | 0 | 0.020378 | 0.089616 | 0.191489 | 0.347937 | 0.138429 | 0.008224 | 0.366667 | 0.031454 | 0.108527 | 0.133858 | 0 | 0.037364 | -6.8 | -5.9 | -6.6 | -6.5 | -6.9 | 0.74222 |
CNC(=O)CC(=O)N[C@@H]1CN(CC(=O)NC)C[C@H]1OC
|
CNC=O)CC=O)N[C@@H]CNCC=O)NC))))C[C@H]5OC
|
[C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][#Branch2][O][C]
|
[C@@H]17CN6C[C@H]15.C2(=O)CC3=O.C6C4=O.CN2.N37.N4C.O5C
| 0.101449 | 0.006336 | 0.033058 | 0.509211 | 0.007259 | 0.432879 | 0.01 | 0 | 0.000001 | 0.02 | 0.092105 | 0.05867 | 0.169697 | 0.652359 | 0.00823 | 0.000011 | 0.347252 | 0 | 0.085938 | 0.085271 | 0 | 0.004754 | -6.7 | -5.7 | -6.2 | -6.7 | -6.1 | 0.476229 |
CCc1oc(C(=O)N[C@@H]2C[C@H]2CC(C)C)cc1C(=O)OC
|
CCcocC=O)N[C@@H]C[C@H]3CCC)C))))))))cc5C=O)OC
|
[C][C][C][O][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][Branch1][C][C][C][=C][C][=Ring1][#C][C][=Branch1][C][=O][O][C]
|
c18oc6cc17.[C@@H]15C[C@H]19.C9C(C)C.C46=O.C37=O.CC8.N45.O3C
| 0.248062 | 0.163045 | 0.066667 | 0.515056 | 0.001085 | 0.225314 | 0.01 | 0 | 0 | 0 | 0.107976 | 0.082972 | 0.221071 | 0.131181 | 0.15831 | 0.054869 | 0.356085 | 0.006889 | 0.100775 | 0.125984 | 0 | 0.020852 | -7.4 | -6.3 | -5.4 | -7.1 | -7.1 | 0.818854 |
COC[C@@]1(CO)CCN(Cc2cc(F)cc(Cl)c2)C1
|
COC[C@@]CO))CCNCcccF)ccCl)c6)))))))C5
|
[C][O][C][C@@][Branch1][Ring1][C][O][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S]
|
c17cc(F)cc(Cl)c1.[C@]156CCN4C1.CO3.C35.C6O.C47
| 0.320675 | 0.127803 | 0.087719 | 0.513098 | 0.009149 | 0.002232 | 0.01 | 0 | 0.000166 | 0.02 | 0.07785 | 0.087895 | 0.217913 | 0.00191 | 0.108956 | 0.01299 | 0.353126 | 0.000008 | 0.131148 | 0.139344 | 0 | 0.052221 | -6.9 | -5.4 | -6.9 | -7.1 | -7.3 | 0.902007 |
CCOCC(C)(C)CNC(=O)NCC1(CCOC)CCC1
|
CCOCCC)C)CNC=O)NCCCCOC))))CCC4
|
[C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][O][C][C][C][C][Ring1][Branch2]
|
C5C(C)(C)C7.C19%10CCC1.C23=O.C%10C6.CC4.O45.N27.N38.C89.O6C
| 0.144928 | 0.006982 | 0.024 | 0.509474 | 0.003041 | 0.091379 | 0 | 0 | 0 | 0 | 0.093628 | 0.049076 | 0.147034 | 0.059495 | 0.007168 | 0.032857 | 0.34765 | 0.000043 | 0.067669 | 0.091603 | 0 | 0 | -5.9 | -4.8 | -5 | -5.6 | -6.4 | 0.651664 |
CCCCC(=O)N1CCO[C@H](CNC(=O)CCC(C)(F)F)C1
|
CCCCC=O)NCCO[C@H]CNC=O)CCCC)F)F)))))))C6
|
[C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][F][F][C][Ring1][S]
|
C3(=O)CCC(C)(F)F.N12CCO[C@H]5C1.CCCCC2=O.C45.N34
| 0.125 | 0.006179 | 0.07377 | 0.510937 | 0.001212 | 0.09627 | 0 | 0 | 0 | 0.01 | 0.078556 | 0.064327 | 0.167076 | 0.064831 | 0.007544 | 0.016702 | 0.34986 | 0.005324 | 0.08209 | 0.073529 | 0 | 0.001004 | -7 | -5.8 | -7.1 | -6.7 | -6.9 | 0.743584 |
CN1CCN(C(=O)CN2CCOC2=O)[C@H](CN)C1
|
CNCCNC=O)CNCCOC5=O))))))))[C@H]CN))C6
|
[C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][Ring1][Branch1][=O][C@H1][Branch1][Ring1][C][N][C][Ring1][P]
|
CN1CCN3[C@H]5C1.N14CCOC1=O.C3(=O)C4.C5N
| 0.139535 | 0.113285 | 0.052174 | 0.508661 | 0.002715 | 0.377736 | 0.05 | 0 | 0.000114 | 0 | 0.087254 | 0.107266 | 0.172285 | 0.380895 | 0.006625 | 0.000071 | 0.346421 | 0 | 0.153846 | 0.088 | 0 | 0.00535 | -6.3 | -5.3 | -4.3 | -6.2 | -5.4 | 0.667412 |
C[C@@H]1C[C@@H](NC(=O)NCc2ccc(C(=O)O)c(C3CC3)n2)CO1
|
C[C@@H]C[C@@H]NC=O)NCccccC=O)O))cCCC3)))n6))))))))))CO5
|
[C][C@@H1][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][N][C][O][Ring2][Ring1][=Branch1]
|
c19ccc8c%10n1.C[C@@H]1C[C@@H]7CO1.C45=O.C8(=O)O.C1%10CC1.N47.N56.C69
| 0.212766 | 0.357771 | 0.08871 | 0.521286 | 0.003583 | 0.558415 | 0.02 | 0 | 0 | 0 | 0.118082 | 0.095061 | 0.208333 | 0.650237 | 0.157893 | 0.017536 | 0.365499 | 0.005927 | 0.11194 | 0.119403 | 0 | 0.070171 | -8.1 | -6.8 | -8.1 | -8.2 | -8.1 | 0.765692 |
CCCS(=O)(=O)CCN1CCCCc2ccc(OC)cc21
|
CCCS=O)=O)CCNCCCCccccOC))cc6%11
|
[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][=N]
|
N14CCCCc2ccc3cc21.CCCS(=O)(=O)CC4.O3C
| 0.298039 | 0.148248 | 0.140351 | 0.261698 | 0.001185 | 0.02465 | 0.02 | 0 | 0 | 0 | 0.072153 | 0.129099 | 0.32159 | 0.014771 | 0.142689 | 0.030678 | 0.35101 | 0.000083 | 0.210084 | 0.16 | 0 | 0.005494 | -7.1 | -5.4 | -7.7 | -7.2 | -7.1 | 0.81014 |
CN(CCN(C)C(=O)Cn1cccn1)C(=O)CN1CCOCC1=O
|
CNCCNC)C=O)Cncccn5))))))))))C=O)CNCCOCC6=O
|
[C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=O]
|
N17CCOCC1=O.n16cccn1.C2(=O)C6.C3(=O)C7.CN34.C4C5.N25C
| 0.175084 | 0.134595 | 0.069767 | 0.516072 | 0.001439 | 0.517348 | 0.07 | 0 | 0 | 0 | 0.070675 | 0.101065 | 0.157218 | 0.554192 | 0.133225 | 0.000103 | 0.35762 | 0 | 0.151515 | 0.100719 | 0 | 0.01179 | -6.8 | -5.8 | -7.1 | -6.4 | -7 | 0.614398 |
CCc1ccc(CNCC[C@@H]2CN(C(=O)C3CC3)C[C@H]2C)cc1
|
CCccccCNCC[C@@H]CNC=O)CCC3))))C[C@H]5C))))))))))cc6
|
[C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C@@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@H1][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1]
|
c19ccc%10cc1.[C@@H]18CN4C[C@H]1C.C6C8.C47=O.C17CC1.CC9.C5%10.N56
| 0.372093 | 0.393029 | 0.105691 | 0.513065 | 0.006841 | 0.002333 | 0.04 | 0 | 0 | 0.01 | 0.118459 | 0.106593 | 0.279793 | 0.001169 | 0.152754 | 0.032462 | 0.353076 | 0 | 0.153846 | 0.161538 | 0 | 0.000012 | -7.3 | -6.1 | -8.2 | -7.4 | -8.5 | 0.783748 |
Cc1cnc(CN2CCC[C@]2(CO)Cc2ccccc2)s1
|
CccncCNCCC[C@]5CO))Ccccccc6)))))))))))))s5
|
[C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][C@][Ring1][Branch1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2]
|
N13CCC[C@]145.Cc1cnc6s1.c17ccccc1.C36.C4O.C57
| 0.329412 | 0.387298 | 0.128205 | 0.514955 | 0.035354 | 0.005081 | 0.05 | 0 | 0 | 0.03 | 0.070435 | 0.112956 | 0.212658 | 0.002813 | 0.286299 | 0.029427 | 0.355932 | 0.000001 | 0.196721 | 0.15748 | 0 | 0.082424 | -7.4 | -6 | -7.9 | -7.1 | -7.8 | 0.922105 |
COC1CCN(CCNc2cc(C)nc(C3CC3)n2)CC1
|
COCCCNCCNcccC)ncCCC3)))n6)))))))))CC6
|
[C][O][C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1]
|
c17cc(C)nc8n1.C14CCN5CC1.C5C6.C18CC1.CO4.N67
| 0.205128 | 0.309839 | 0.07377 | 0.524077 | 0.151851 | 0.038573 | 0.02 | 0 | 0 | 0.01 | 0.105409 | 0.091135 | 0.2038 | 0.026285 | 0.13722 | 0.018926 | 0.369716 | 0.00072 | 0.150794 | 0.097744 | 0 | 0.001991 | -7.4 | -6.7 | -7.3 | -7.3 | -7.4 | 0.870061 |
Cc1ncc(C(=O)N[C@H]2CCC[C@@H]2CNC(=O)c2nnn(C)n2)n1C
|
CcnccC=O)N[C@H]CCC[C@@H]5CNC=O)cnnnC)n5)))))))))))))))n5C
|
[C][C][=N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C]
|
Cc1ncc7n1C.[C@H]16CCC[C@@H]19.c18nnn(C)n1.C37=O.C48=O.N36.C59.N45
| 0.141026 | 0.349482 | 0.084615 | 0.52833 | 0.003792 | 0.468165 | 0.03 | 0 | 0 | 0.05 | 0.11236 | 0.095959 | 0.158046 | 0.676731 | 0.406558 | 0.000612 | 0.376143 | 0 | 0.115108 | 0.098592 | 0 | 0.008315 | -8.2 | -7.6 | -8.6 | -8.2 | -8.4 | 0.75873 |
CCc1cc(C)c(C(=O)N[C@@H]2[C@H]3C[C@H]2N(CC2=CCCCC2)C3)o1
|
CCcccC)cC=O)N[C@@H][C@H]C[C@H]4NCC=CCCCC6)))))))C5))))))))o5
|
[C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][=Branch1]
|
c18cc(C)c7o1.[C@@H]16[C@H]2C[C@H]1N5C2.C5C1=CCCCC1.C47=O.CC8.N46
| 0.186667 | 0.006426 | 0.085271 | 0.51208 | 0.0332 | 0.021599 | 0 | 0 | 0 | 0 | 0.094809 | 0.093761 | 0.241002 | 0.007684 | 0.163108 | 0.065906 | 0.351588 | 0 | 0.124088 | 0.123188 | 0 | 0.000167 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.842143 |
CCCN(CC1CC1)C(=O)Nc1cc(C)cnc1OC
|
CCCNCCCC3))))C=O)NcccC)cnc6OC
|
[C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][O][C]
|
c17cc(C)cnc14.CCC5.N256.C18CC1.C23=O.C68.N37.O4C
| 0.235294 | 0.150849 | 0.095652 | 0.514447 | 0.00402 | 0.066749 | 0.03 | 0 | 0 | 0 | 0.11239 | 0.088158 | 0.235925 | 0.032121 | 0.150186 | 0.059281 | 0.355164 | 0.000251 | 0.12 | 0.128 | 0 | 0.028703 | -6.8 | -5.9 | -6.8 | -6.5 | -6.4 | 0.86914 |
Cc1nc(C)c(CN[C@@H]2CCN(C(=O)c3ncn(C)n3)[C@H]2C)o1
|
CcncC)cCN[C@@H]CCNC=O)cncnC)n5))))))[C@H]5C))))))))o5
|
[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][Ring1][=N][C][O][Ring2][Ring1][=Branch1]
|
Cc1nc(C)c8o1.[C@@H]16CCN4[C@H]1C.c17ncn(C)n1.C47=O.C58.N56
| 0.263736 | 0.332018 | 0.08871 | 0.532656 | 0.005405 | 0.435277 | 0.01 | 0 | 0 | 0.04 | 0.107143 | 0.103189 | 0.170147 | 0.595887 | 0.340151 | 0.00473 | 0.38268 | 0.000665 | 0.120301 | 0.12782 | 0 | 0.024378 | -7.9 | -7.1 | -7.8 | -7.7 | -7.8 | 0.897286 |
C[C@@H]1C[C@@H](CNc2ccc(C3(C#N)CCOCC3)cn2)CN1
|
C[C@@H]C[C@@H]CNccccCC#N))CCOCC6))))))cn6))))))))CN5
|
[C][C@@H1][C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][C][Branch1][Ring1][C][#N][C][C][O][C][C][Ring1][Branch2][C][=N][Ring1][=C][C][N][Ring2][Ring1][Branch1]
|
C17(C#N)CCOCC1.c15ccc7cn1.C[C@@H]1C[C@@H]6CN1.C46.N45
| 0.299625 | 0.290887 | 0.071429 | 0.529092 | 0.01485 | 0.264026 | 0.1 | 0 | 0 | 0.05 | 0.094118 | 0.086213 | 0.245524 | 0.190001 | 0.10957 | 0.021908 | 0.377294 | 0.05832 | 0.095588 | 0.119403 | 0 | 0.016965 | -7.4 | -7.2 | -8.2 | -7.9 | -8.7 | 0.890515 |
CCO[C@H](CN1C[C@@H]2CCN(C(=O)CC(C)C)[C@@H]2C1)C1CC1
|
CCO[C@H]CNC[C@@H]CCNC=O)CCC)C))))[C@@H]5C8)))))))))CCC3
|
[C][C][O][C@H1][Branch2][Ring1][#Branch2][C][N][C][C@@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@@H1][Ring1][O][C][Ring1][=C][C][C][C][Ring1][Ring1]
|
N16C[C@@H]2CCN3[C@@H]2C1.C3(=O)CC(C)C.[C@H]57C6.C17CC1.CC4.O45
| 0.138889 | 0.32249 | 0.023256 | 0.503374 | 0.008612 | 0.002139 | 0 | 0 | 0 | 0.02 | 0.143066 | 0.071093 | 0.202119 | 0.00171 | 0.009504 | 0.012636 | 0.338432 | 0 | 0.106061 | 0.072993 | 0 | 0 | -6.9 | -5.6 | -6.9 | -6.7 | -6.3 | 0.723766 |
Cn1nnnc1CNCCNC(=O)[C@@H]1CCc2nncn2C1
|
Cnnnnc5CNCCNC=O)[C@@H]CCcnncn5C9
|
[C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2]
|
[C@@H]17CCc2nncn2C1.Cn1nnnc18.C5C6.C37=O.C48.N45.N36
| 0.180556 | 0.290887 | 0.054688 | 0.5436 | 0.009125 | 0.436318 | 0 | 0 | 0.000005 | 0.01 | 0.080566 | 0.079571 | 0.12945 | 0.658787 | 0.340151 | 0.000041 | 0.399217 | 0 | 0.095588 | 0.079137 | 0 | 0.003392 | -8.3 | -6.9 | -8.6 | -8.1 | -7.9 | 0.609236 |
Cc1cccc([C@@H](C)N[C@H](CNC(=O)CCc2nc[nH]n2)C2CC2)c1
|
Cccccc[C@@H]C)N[C@H]CNC=O)CCcnc[nH]n5))))))))))CCC3))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2]
|
Cc1cccc9c1.C3(=O)CC7.c17nc[nH]n1.[C@H]58C6.[C@H]49C.C18CC1.N45.N36
| 0.329749 | 0.406638 | 0.126984 | 0.529578 | 0.011105 | 0.53208 | 0.03 | 0 | 0 | 0.02 | 0.092737 | 0.107714 | 0.24159 | 0.402234 | 0.381 | 0.039455 | 0.378028 | 0.00714 | 0.138686 | 0.137681 | 0 | 0.000508 | -8.6 | -6.6 | -8 | -7.6 | -8.2 | 0.653423 |
CN(C)S(=O)(=O)CCC(=O)N1C[C@@H](CO)[C@@H](CO)C1
|
CNC)S=O)=O)CCC=O)NC[C@@H]CO))[C@@H]CO))C5
|
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2]
|
S3(=O)(=O)CCC2=O.N12C[C@@H]4[C@@H]5C1.CN3C.C4O.C5O
| 0.211382 | 0.00564 | 0.061404 | 0.506718 | 0.000798 | 0.487166 | 0.01 | 0 | 0.000002 | 0.01 | 0.089392 | 0.066561 | 0.136483 | 0.592065 | 0.00715 | 0.000045 | 0.343486 | 0 | 0.134454 | 0.079365 | 0 | 0.001937 | -6.2 | -5.4 | -6 | -5.9 | -6.5 | 0.610046 |
Cc1conc1C(=O)N1CC[C@@]2(C1)CN(C1COC1)C(=O)CO2
|
Ccconc5C=O)NCC[C@@]C5)CNCCOC4))))C=O)CO6
|
[C][C][=C][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=Branch1][C][=O][C][O][Ring1][N]
|
N13CC[C@@]2(C1)CN5C(=O)CO2.Cc1conc14.C15COC1.C34=O
| 0.178694 | 0.106602 | 0.079365 | 0.519103 | 0.000985 | 0.521673 | 0.01 | 0 | 0.000007 | 0 | 0.081781 | 0.093983 | 0.203233 | 0.511185 | 0.114442 | 0.001029 | 0.3622 | 0 | 0.102941 | 0.110294 | 0 | 0.066873 | -8.4 | -6.6 | -7.9 | -7.3 | -6.9 | 0.751454 |
Cc1[nH]ccc1C(=O)N1CCOC[C@@H]1CNC(=O)/C=C\C(C)(C)C
|
Cc[nH]ccc5C=O)NCCOC[C@@H]6CNC=O)/C=C\CC)C)C
|
[C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C]
|
N12CCOC[C@@H]17.Cc1[nH]ccc15.C=6C(C)(C)C.C3(=O)C=6.C25=O.C47.N34
| 0.224561 | 0.1396 | 0.087302 | 0.516184 | 0.001859 | 0.367598 | 0.05 | 0 | 0 | 0.03 | 0.091239 | 0.093098 | 0.20653 | 0.26644 | 0.133774 | 0.021271 | 0.357788 | 0.010328 | 0.126866 | 0.134328 | 0 | 0.000555 | -7.6 | -6.1 | -8 | -7.3 | -6.6 | 0.826377 |
CCc1noc([C@H]2CCCN(Cc3sccc3OC)C2)n1
|
CCcnoc[C@H]CCCNCcsccc5OC))))))))C6))))))n5
|
[C][C][C][=N][O][C][Branch2][Ring1][Branch1][C@H1][C][C][C][N][Branch1][O][C][C][S][C][=C][C][=Ring1][Branch1][O][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1]
|
[C@H]18CCCN5C1.c16noc8n1.c17sccc14.CC6.C57.O4C
| 0.21978 | 0.349215 | 0.081967 | 0.534686 | 0.224951 | 0.043652 | 0.02 | 0 | 0.000001 | 0.01 | 0.090709 | 0.105257 | 0.238961 | 0.022683 | 0.344447 | 0.05185 | 0.385748 | 0.000174 | 0.149606 | 0.130769 | 0 | 0.070494 | -7.4 | -7 | -7.5 | -7.2 | -7.5 | 0.849398 |
CC#CCN1C[C@@H]2C(CNC(=O)C34CCC(CC3)C4)[C@H]2C1
|
CC#CCNC[C@@H]CCNC=O)CCCCCC6))C5))))))))[C@H]3C6
|
[C][C][#C][C][N][C][C@@H1][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C@H1][Ring1][=C][C][Ring1][P]
|
N16C[C@@H]2C9[C@H]2C1.C128CCC(CC1)C2.CC#CC6.C58=O.C79.N57
| 0.108844 | 0.085039 | 0.023256 | 0.505237 | 0.017164 | 0.001912 | 0.02 | 0 | 0 | 0 | 0.111111 | 0.048077 | 0.209424 | 0.001827 | 0.007278 | 0.006078 | 0.341246 | 0.000001 | 0.073529 | 0.065217 | 0 | 0.002319 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.800471 |
O=S(=O)(N[C@H]1CCc2ccccc2OC1)c1coc2ccccc12
|
O=S=O)N[C@H]CCcccccc6OC%11))))))))))))ccocccccc96
|
[O][=S][=Branch1][C][=O][Branch1][P][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
|
O=S3(=O)c1coc2ccccc12.[C@H]14CCc2ccccc2OC1.N34
| 0.231293 | 0.137419 | 0.194915 | 0.522232 | 0.000948 | 0.260959 | 0.04 | 0 | 0.000007 | 0.02 | 0.063617 | 0.136732 | 0.185022 | 0.133493 | 0.090225 | 0.077158 | 0.366928 | 0.003681 | 0.220472 | 0.147059 | 0 | 0.24202 | -9.6 | -8 | -9.7 | -9.4 | -8.1 | 0.793313 |
C[C@@H]1NC(=O)[C@H](CCC(=O)NC23CC(C(=O)N(C)C)(C2)C3)NC1=O
|
C[C@@H]NC=O)[C@H]CCC=O)NCCCC=O)NC)C)))C4)C4))))))))NC6=O
|
[C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][Ring2][Ring1][=Branch1][=O]
|
C[C@@H]1NC(=O)[C@H]8NC1=O.C126CC7(C1)C2.C8CC4=O.C57=O.N5(C)C.N46
| 0.136054 | 0.127437 | 0.03876 | 0.508923 | 0.002413 | 0.50701 | 0.03 | 0 | 0 | 0.02 | 0.127535 | 0.079797 | 0.133929 | 0.603272 | 0.007215 | 0.000154 | 0.346817 | 0 | 0.112782 | 0.128788 | 0 | 0.006387 | -8.3 | -7.5 | -8 | -8 | -8.7 | 0.591968 |
C=C[C@](C)(O)CC(=O)N1CC[C@@H](CCN=c2cc[nH]cc2C#N)C1
|
C=C[C@]C)O)CC=O)NCC[C@@H]CCN=ccc[nH]cc6C#N)))))))))))C5
|
[C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C][Ring1][S]
|
C4CN=c1cc[nH]cc1C#N.C=C[C@](C)(O)CC3=O.N13CC[C@@H]4C1
| 0.238596 | 0.125446 | 0.078125 | 0.516069 | 0.006999 | 0.583415 | 0.12 | 0 | 0 | 0.02 | 0.084559 | 0.08547 | 0.254279 | 0.60903 | 0.123611 | 0.011962 | 0.357615 | 0.004133 | 0.117647 | 0.108696 | 0 | 0.016816 | -7.9 | -6.6 | -7.7 | -7.3 | -8.1 | 0.772151 |
Cn1nccc1N1CCC[C@H](NCc2c(F)ccc(O)c2F)C1
|
Cnnccc5NCCC[C@H]NCccF)cccO)c6F)))))))))C6
|
[C][N][N][=C][C][=C][Ring1][Branch1][N][C][C][C][C@H1][Branch2][Ring1][C][N][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][F][C][Ring1][P]
|
c16c(F)ccc(O)c1F.N14CCC[C@H]5C1.Cn1nccc14.N35.C36
| 0.35249 | 0.330719 | 0.142857 | 0.539651 | 0.045092 | 0.060131 | 0.12 | 0 | 0.000001 | 0 | 0.08046 | 0.121252 | 0.226415 | 0.0387 | 0.311086 | 0.019909 | 0.393251 | 0.016634 | 0.171875 | 0.143939 | 0 | 0.140287 | -9.2 | -7.3 | -8.6 | -7.8 | -7.9 | 0.9057 |
CN(C)C(=O)c1cccc(CNC(=O)[C@@H]2CCCC(C)(C)C2)c1
|
CNC)C=O)cccccCNC=O)[C@@H]CCCCC)C)C6)))))))))c6
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C]
|
[C@@H]16CCCC(C)(C)C1.c17cccc8c1.CN3C.C37=O.C46=O.C58.N45
| 0.360784 | 0.150186 | 0.098361 | 0.515776 | 0.000388 | 0.038223 | 0 | 0 | 0 | 0 | 0.130744 | 0.104491 | 0.251019 | 0.015258 | 0.144915 | 0.059944 | 0.357173 | 0.000001 | 0.184 | 0.173228 | 0 | 0.00026 | -8.2 | -7.3 | -9 | -8.7 | -9.1 | 0.926968 |
Cc1cc(C(=O)N(C)C[C@H]2CCN2C/C=C\c2ccccc2)ns1
|
CcccC=O)NC)C[C@H]CCN4C/C=C\cccccc6))))))))))))))))ns5
|
[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring2][Ring1][#Branch1]
|
C=7c1ccccc1.Cc1cc6ns1.[C@H]18CCN15.C36=O.N34C.C5C=7.C48
| 0.283688 | 0.421212 | 0.138211 | 0.518885 | 0.018734 | 0.005234 | 0 | 0 | 0 | 0.02 | 0.076139 | 0.116519 | 0.234538 | 0.002511 | 0.306186 | 0.042016 | 0.361871 | 0 | 0.232 | 0.139706 | 0 | 0.044435 | -8.1 | -6.4 | -7.9 | -8.1 | -8.1 | 0.808684 |
O=C(O)[C@H]1[C@@H]2CN(C(=O)NC3CCOCC3)C[C@@H]21
|
O=CO)[C@H][C@@H]CNC=O)NCCCOCC6))))))))C[C@@H]56
|
[O][=C][Branch1][C][O][C@H1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][#C]
|
[C@@H]17[C@H]2CN4C[C@@H]12.C16CCOCC1.O=C7O.C45=O.N56
| 0.104869 | 0.240523 | 0.02521 | 0.505174 | 0.001988 | 0.398232 | 0.01 | 0 | 0.001576 | 0.02 | 0.10138 | 0.048113 | 0.135904 | 0.358502 | 0.008352 | 0.001414 | 0.341152 | 0.000002 | 0.054264 | 0.053846 | 0 | 0.008839 | -7 | -7 | -7.2 | -7.4 | -8 | 0.734268 |
CCOC(=O)[C@H]1CCCN(C(=O)C(=O)N(CC)CCO)C1
|
CCOC=O)[C@H]CCCNC=O)C=O)NCC))CCO))))))C6
|
[C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][O][C][Ring1][S]
|
[C@H]18CCCN3C1.C3(=O)C4=O.C28=O.N467.C7CO.CC5.O25.C6C
| 0.161172 | 0.007215 | 0.032258 | 0.508028 | 0.000514 | 0.489977 | 0 | 0 | 0 | 0 | 0.102564 | 0.07144 | 0.179551 | 0.486993 | 0.009913 | 0.000712 | 0.345465 | 0 | 0.100775 | 0.083333 | 0 | 0.003669 | -6.9 | -5.6 | -6 | -6.6 | -6.2 | 0.552725 |
CC[C@H]1[C@H](C)CCN1C(=O)c1ccc2nc(S)oc2c1
|
CC[C@H][C@H]C)CCN5C=O)ccccncS)oc5c9
|
[C][C][C@H1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][S][O][C][Ring1][=Branch1][=C][Ring1][#Branch2]
|
c14ccc2nc(S)oc2c1.[C@H]15[C@H](C)CCN13.C34=O.CC5
| 0.371308 | 0.382821 | 0.123894 | 0.518679 | 0.000292 | 0.022387 | 0 | 0 | 0.0002 | 0.04 | 0.103896 | 0.118913 | 0.240143 | 0.009683 | 0.337691 | 0.056987 | 0.361559 | 0.000006 | 0.146341 | 0.136 | 0 | 0.156803 | -7.3 | -6.4 | -8.2 | -7.9 | -8.4 | 0.86251 |
CCN(CC)C(=O)[C@H](C)NC[C@@H](C)N(C)C(=O)c1cnnn1C
|
CCNCC))C=O)[C@H]C)NC[C@@H]C)NC)C=O)ccnnn5C
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C]
|
c19cnnn1C.C2(=O)[C@@H]6C.C7[C@H]8C.N245.N38C.C39=O.CC4.C5C.N67
| 0.21978 | 0.006396 | 0.056 | 0.519687 | 0.001796 | 0.418058 | 0.08 | 0 | 0 | 0.03 | 0.06482 | 0.065465 | 0.122846 | 0.46225 | 0.155457 | 0.001471 | 0.363082 | 0 | 0.097744 | 0.072993 | 0 | 0.000071 | -6.6 | -5.7 | -6.9 | -6.9 | -6.1 | 0.734344 |
C[C@@H](CCNC(=O)C(C)(C)N1CCOCC1)NCc1cscn1
|
C[C@@H]CCNC=O)CC)C)NCCOCC6)))))))))))NCccscn5
|
[C][C@@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][S][C][=N][Ring1][Branch1]
|
C2(=O)C5(C)C.N15CCOCC1.C[C@H]3CC4.c17cscn1.N24.N36.C67
| 0.26087 | 0.11177 | 0.0625 | 0.520565 | 0.006019 | 0.201791 | 0.01 | 0 | 0 | 0.01 | 0.093023 | 0.075378 | 0.186795 | 0.17759 | 0.143681 | 0.007545 | 0.36441 | 0.000656 | 0.12782 | 0.094203 | 0 | 0.000131 | -7 | -6.4 | -5.6 | -6.3 | -6.4 | 0.745247 |
Cn1cncc1CC(=O)NCC1(NC(=O)C[C@@H]2CCOC2)CCCC1
|
Cncncc5CC=O)NCCNC=O)C[C@@H]CCOC5))))))))CCCC5
|
[C][N][C][=N][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][C][Ring1][=C]
|
Cn1cncc17.C168CCCC1.[C@@H]19CCOC1.C7C3=O.C4(=O)C9.N35.C58.N46
| 0.124611 | 0.322031 | 0.059259 | 0.523499 | 0.00189 | 0.544036 | 0.07 | 0 | 0 | 0.02 | 0.083309 | 0.077748 | 0.188816 | 0.519805 | 0.152628 | 0.006357 | 0.368843 | 0.000113 | 0.097902 | 0.097222 | 0 | 0.000099 | -7.6 | -6.5 | -6 | -7.5 | -7.6 | 0.767738 |
O=C(/C=C\C1CCOCC1)Nc1ccc2nc(S)oc2c1
|
O=C/C=C\CCCOCC6))))))))NccccncS)oc5c9
|
[O][=C][Branch1][O][/C][=C][\C][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Branch1][C][S][O][C][Ring1][=Branch1][=C][Ring1][#Branch2]
|
c14ccc2nc(S)oc2c1.C=5C1CCOCC1.O=C3C=5.N34
| 0.272727 | 0.32249 | 0.1 | 0.543058 | 0.000217 | 0.189573 | 0.03 | 0 | 0.001503 | 0.02 | 0.077615 | 0.098272 | 0.138614 | 0.093469 | 0.301511 | 0.065531 | 0.398398 | 0.004189 | 0.123077 | 0.105263 | 0 | 0.111948 | -7.5 | -6.4 | -7.9 | -7.5 | -8.2 | 0.675558 |
CCc1ccnc(C(=O)NC2CC(CNC(=O)[C@H]3C[C@H]3C(N)=O)C2)c1
|
CCcccncC=O)NCCCCNC=O)[C@H]C[C@H]3CN)=O))))))))C4))))))c6
|
[C][C][C][=C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][=C][=C][Ring2][Ring1][#Branch1]
|
c1%12ccnc8c1.C17CC%11C1.[C@H]19C[C@H]1%10.C48=O.C59=O.C%10(N)=O.CC%12.N47.C6%11.N56
| 0.217687 | 0.375 | 0.09375 | 0.514871 | 0.00101 | 0.55506 | 0.05 | 0 | 0 | 0.02 | 0.08269 | 0.091035 | 0.202966 | 0.693394 | 0.15454 | 0.002692 | 0.355805 | 0 | 0.107914 | 0.107143 | 0 | 0.012721 | -8.9 | -6.2 | -8.2 | -7.9 | -8.5 | 0.663612 |
C=CCOCCN[C@@H]1CN(C(=O)C(C)(C)c2cccnc2)C[C@H]1C
|
C=CCOCCN[C@@H]CNC=O)CC)C)ccccnc6))))))))C[C@H]5C
|
[C][=C][C][O][C][C][N][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring1][S][C]
|
[C@@H]17CN3C[C@H]1C.C3(=O)C8(C)C.c18cccnc1.C=CC4.C5C6.O45.N67
| 0.325926 | 0.147744 | 0.086614 | 0.510881 | 0.006987 | 0.072341 | 0.05 | 0 | 0 | 0.01 | 0.090909 | 0.085946 | 0.218069 | 0.046968 | 0.133225 | 0.017045 | 0.349775 | 0.000238 | 0.125926 | 0.116788 | 0 | 0.000047 | -7.5 | -5.6 | -7.3 | -6.4 | -6.9 | 0.584666 |
COc1ccc(C)nc1NC(=O)N1C[C@@H](C2CC2)[C@H]1C1CC1
|
COccccC)nc6NC=O)NC[C@@H]CCC3)))[C@H]4CCC3
|
[C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][#Branch1][C][C][C][Ring1][Ring1]
|
c15ccc(C)nc16.N14C[C@@H](C2CC2)[C@H]17.C34=O.C17CC1.CO5.N36
| 0.202899 | 0.133225 | 0.1 | 0.515467 | 0.003149 | 0.066188 | 0.04 | 0 | 0 | 0.01 | 0.117851 | 0.102186 | 0.258706 | 0.031787 | 0.150849 | 0.058143 | 0.356706 | 0.000259 | 0.114504 | 0.113636 | 0 | 0.039175 | -7.8 | -6.4 | -5.6 | -6.7 | -7.4 | 0.929661 |
CN(C)C1(C(=O)N2[C@H]3COC[C@H]2CN(Cc2cn[nH]c2)C3)CC1
|
CNC)CC=O)N[C@H]COC[C@H]6CNCccn[nH]c5))))))C8))))))))))CC3
|
[C][N][Branch1][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][O][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2]
|
N14[C@H]2COC[C@H]1CN6C2.c18cn[nH]c1.C157CC1.CN5C.C47=O.C68
| 0.148148 | 0.106602 | 0.054264 | 0.520605 | 0.021576 | 0.173033 | 0.1 | 0 | 0 | 0.05 | 0.09787 | 0.082107 | 0.189602 | 0.142061 | 0.129526 | 0.000858 | 0.36447 | 0 | 0.12782 | 0.110294 | 0 | 0.003844 | -7.4 | -6.1 | -4.8 | -6.9 | -6.4 | 0.840605 |
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