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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1cc(S(=O)(=O)NC[C@H]2Cc3ccccc32)ccc1F
|
CcccS=O)=O)NC[C@H]Ccccccc68)))))))))))ccc6F
|
[C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][F]
|
Cc1cc(S5(=O)=O)ccc1F.C4[C@H]1Cc2ccccc21.N45
| 0.27907 | 0.451154 | 0.262136 | 0.529662 | 0.004988 | 0.021652 | 0.01 | 0 | 0.000805 | 0 | 0.050818 | 0.147056 | 0.195286 | 0.013268 | 0.238559 | 0.033929 | 0.378157 | 0.000449 | 0.274336 | 0.16 | 0 | 0.178293 | -7.4 | -6.1 | -8.8 | -8.1 | -8.5 | 0.943863 |
CCCN(C)[C@@H]1CCCN(C(=O)c2oc(CC(C)C)nc2C)C1
|
CCCNC)[C@@H]CCCNC=O)cocCCC)C)))nc5C)))))))C6
|
[C][C][C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=Branch2][C][C][Ring2][Ring1][C]
|
[C@@H]15CCCN3C1.c16oc7nc1C.C7C(C)C.CCC4.N45C.C36=O
| 0.231884 | 0.127437 | 0.063492 | 0.519122 | 0.013512 | 0.034248 | 0.01 | 0 | 0 | 0 | 0.128691 | 0.087362 | 0.203443 | 0.015819 | 0.15859 | 0.051247 | 0.362229 | 0 | 0.129771 | 0.11194 | 0 | 0.000002 | -7.6 | -6.2 | -5.7 | -7.1 | -7.3 | 0.807533 |
O=C(CCn1ccnn1)NC[C@H]1C[C@@H](NCCO)C1
|
O=CCCnccnn5)))))))NC[C@H]C[C@@H]NCCO))))C4
|
[O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][C@H1][C][C@@H1][Branch1][Branch1][N][C][C][O][C][Ring1][Branch2]
|
O=C2CC6.n16ccnn1.[C@H]17C[C@@H]5C1.C4CO.N23.C37.N45
| 0.219608 | 0.105758 | 0.041667 | 0.523414 | 0.007196 | 0.474675 | 0.01 | 0 | 0.000008 | 0 | 0.062813 | 0.055344 | 0.138813 | 0.619884 | 0.13065 | 0.000254 | 0.368714 | 0 | 0.069231 | 0.068702 | 0 | 0.009496 | -6.5 | -5.4 | -6.5 | -6 | -6.7 | 0.57015 |
COCn1ncc(C)c1CN1CC[C@H](c2ccccc2)[C@H](C)C1
|
COCnnccC)c5CNCC[C@H]cccccc6))))))[C@H]C)C6
|
[C][O][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=N]
|
N13CC[C@H]6[C@H](C)C1.n14ncc(C)c15.c16ccccc1.COC4.C35
| 0.29304 | 0.426401 | 0.122951 | 0.517627 | 0.080852 | 0.001579 | 0.03 | 0 | 0 | 0.01 | 0.110959 | 0.130931 | 0.337596 | 0.000827 | 0.323788 | 0.035338 | 0.35997 | 0 | 0.217742 | 0.142857 | 0 | 0.000959 | -7.8 | -6.7 | -5.9 | -8.5 | -7.8 | 0.847096 |
O=c1cc(-c2cc3ccc(O)cc3oc2=O)c2ccc(O)c(O)c2o1
|
O=ccc-ccccccO)cc6oc%10=O)))))))))))ccccO)cO)c6o%10
|
[O][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
|
O=c1cc4c2ccc(O)c(O)c2o1.c14cc2ccc(O)cc2oc1=O
| 0.2 | 0.119356 | 0.165289 | 0.551629 | 0.004539 | 0.532648 | 0.08 | 0 | 0.000261 | 0.05 | 0.017857 | 0.125515 | 0.053435 | 0.53031 | 0.0027 | 0.050145 | 0.41135 | 0.000001 | 0.165414 | 0.2 | 0 | 0.003629 | -10.3 | -9 | -9.9 | -11.1 | -8.9 | 0.360193 |
CNS(=O)(=O)NCC(=O)N1C[C@@H](NCCF)[C@@H](n2ccnn2)C1
|
CNS=O)=O)NCC=O)NC[C@@H]NCCF))))[C@@H]nccnn5)))))C5
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch1][N][C][C][F][C@@H1][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][=C]
|
N13C[C@@H]6[C@@H]7C1.CNS(=O)(=O)N4.n17ccnn1.C4C3=O.C5CF.N56
| 0.164948 | 0.107011 | 0.08871 | 0.519425 | 0.004058 | 0.444436 | 0.06 | 0 | 0.000004 | 0.02 | 0.056818 | 0.080181 | 0.126844 | 0.667294 | 0.134894 | 0.000011 | 0.362687 | 0 | 0.103704 | 0.071429 | 0 | 0.003226 | -6.8 | -6.3 | -6.8 | -6.6 | -6.3 | 0.482858 |
CCc1nc(CN2C[C@@H](c3ccc(C)cc3)C[C@@H]2C)n[nH]1
|
CCcncCNC[C@@H]ccccC)cc6))))))C[C@@H]5C)))))))n[nH]5
|
[C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][N][C][=N][NH1][Ring2][Ring1][Ring1]
|
N14C[C@@H]7C[C@@H]1C.c17ccc(C)cc1.c15nc6n[nH]1.CC5.C46
| 0.333333 | 0.401269 | 0.18018 | 0.520563 | 0.174723 | 0.018003 | 0.04 | 0 | 0 | 0 | 0.097998 | 0.130669 | 0.27451 | 0.009235 | 0.317554 | 0.039762 | 0.364407 | 0.000013 | 0.16 | 0.177419 | 0 | 0.018477 | -8.7 | -6.9 | -6.2 | -8.6 | -8.6 | 0.938228 |
CCOCC(=O)N1C[C@H](NC(=O)c2cn(C)cn2)C[C@@H]1C
|
CCOCC=O)NC[C@H]NC=O)ccnC)cn5)))))))C[C@@H]5C
|
[C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=C][C]
|
N13C[C@H]7C[C@@H]1C.c18cn(C)cn1.C6C3=O.C48=O.CC5.O56.N47
| 0.175824 | 0.148886 | 0.066116 | 0.522066 | 0.001497 | 0.362315 | 0.03 | 0 | 0 | 0 | 0.108095 | 0.094111 | 0.193384 | 0.34571 | 0.16222 | 0.001673 | 0.366678 | 0.000003 | 0.117188 | 0.107692 | 0 | 0.024288 | -7.1 | -6.1 | -6.6 | -6.4 | -6 | 0.840015 |
CN(C)CCCC(=O)NC1(C)CCN(Cc2ccn(C)c(=O)c2)CC1
|
CNC)CCCC=O)NCC)CCNCcccnC)c=O)c6)))))))CC6
|
[C][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][S][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][Ring1][S]
|
C15(C)CCN6CC1.c17ccn(C)c(=O)c1.C4CCC3=O.CN4C.N35.C67
| 0.217687 | 0.133547 | 0.085271 | 0.528768 | 0.051978 | 0.099856 | 0.03 | 0 | 0 | 0 | 0.095394 | 0.120493 | 0.266667 | 0.076598 | 0.132146 | 0.006275 | 0.376805 | 0.000005 | 0.212598 | 0.156716 | 0 | 0 | -7.8 | -6.4 | -7.3 | -7.1 | -7 | 0.804379 |
CC(C)[C@@H](O)C(=O)NC1(CNC(=O)C2(C(C)(F)F)CC2)CC1
|
CCC)[C@@H]O)C=O)NCCNC=O)CCC)F)F))CC3))))))CC3
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1][C][C][Ring1][=C]
|
CC(C)[C@@H](O)C3=O.C158CC1.C179CC1.C9(C)(F)F.C47=O.N35.C68.N46
| 0.179775 | 0.104895 | 0.067227 | 0.51032 | 0.001451 | 0.364964 | 0.02 | 0 | 0 | 0 | 0.133333 | 0.046107 | 0.13986 | 0.333487 | 0.007682 | 0.006969 | 0.348928 | 0.010227 | 0.076336 | 0.083969 | 0 | 0.005863 | -7 | -5.8 | -6.7 | -6.9 | -8 | 0.659956 |
CC[C@H](C)C(=O)N1CC[C@H](CNC(=O)c2ccc3nncn3c2)C1
|
CC[C@H]C)C=O)NCC[C@H]CNC=O)ccccnncn5c9))))))))))))C5
|
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][C]
|
c17ccc2nncn2c1.CC[C@H](C)C4=O.N14CC[C@H]8C1.C57=O.C68.N56
| 0.269504 | 0.4 | 0.103175 | 0.532814 | 0.002735 | 0.481069 | 0 | 0 | 0 | 0.02 | 0.102273 | 0.107739 | 0.194444 | 0.401949 | 0.42186 | 0.0114 | 0.382918 | 0.019466 | 0.150376 | 0.124088 | 0 | 0.027952 | -8.8 | -7.7 | -8.4 | -8 | -8.9 | 0.897946 |
O=S(=O)(c1c[nH]cn1)N1CC=C(c2ccc(Cl)cc2)CC1
|
O=S=O)cc[nH]cn5)))))NCC=CccccCl)cc6))))))CC6
|
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
|
N13CC=C(c2ccc(Cl)cc2)CC1.O=S3(=O)c1c[nH]cn1
| 0.275862 | 0.350643 | 0.235849 | 0.514477 | 0.001847 | 0.205918 | 0.12 | 0 | 0.019497 | 0.04 | 0.045568 | 0.13929 | 0.136253 | 0.122667 | 0.219089 | 0.035773 | 0.35521 | 0.055348 | 0.208333 | 0.140625 | 0 | 0.049316 | -8.5 | -6.4 | -8.3 | -8 | -9 | 0.943588 |
C=CCCCN1CC[C@H](NC(=O)c2c(C)nn(C)c2OC)[C@H](O)C1
|
C=CCCCNCC[C@H]NC=O)ccC)nnC)c5OC)))))))))[C@H]O)C6
|
[C][=C][C][C][C][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1]
|
N15CC[C@H]6[C@H](O)C1.c17c(C)nn(C)c14.C=CCCC5.C37=O.N36.O4C
| 0.176871 | 0.130576 | 0.070313 | 0.526946 | 0.059918 | 0.464149 | 0.02 | 0 | 0 | 0.03 | 0.130419 | 0.093885 | 0.210363 | 0.414722 | 0.147619 | 0.005846 | 0.374052 | 0.000107 | 0.152672 | 0.109489 | 0 | 0.000117 | -7.3 | -5.6 | -7 | -7 | -7 | 0.570434 |
CCn1ncc(C(=O)NC2CN(Cc3cc(=O)n4nccc4[nH]3)C2)n1
|
CCnnccC=O)NCCNCccc=O)nnccc5[nH]9))))))))))C4))))))n5
|
[C][C][N][N][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][NH1][Ring1][#Branch2][C][Ring1][#C][=N][Ring2][Ring1][#Branch1]
|
c1%10cc(=O)n2nccc2[nH]1.n19ncc8n1.C17CN6C1.C58=O.CC9.N57.C6%10
| 0.213333 | 0.141185 | 0.126984 | 0.540384 | 0.006158 | 0.50463 | 0.11 | 0 | 0.000003 | 0 | 0.056002 | 0.130906 | 0.144224 | 0.705893 | 0.116784 | 0.00033 | 0.394358 | 0 | 0.147059 | 0.137681 | 0 | 0.052552 | -8.8 | -7.4 | -8.1 | -7.4 | -8.3 | 0.630601 |
CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)C[C@@H]1NC(=O)NC1=O
|
CO[C@@H]CNCC#N)))C[C@H]5NC=O)C[C@@H]NC=O)NC5=O
|
[C][O][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O]
|
[C@@H]13CN4C[C@H]15.[C@@H]16NC(=O)NC1=O.C2(=O)C6.C4C#N.CO3.N25
| 0.097222 | 0.125134 | 0.04878 | 0.510618 | 0.007606 | 0.439599 | 0.06 | 0 | 0.001227 | 0.01 | 0.080508 | 0.080067 | 0.157635 | 0.647758 | 0.006892 | 0.000019 | 0.349378 | 0 | 0.083333 | 0.125 | 0 | 0.016199 | -6.8 | -6.7 | -7.3 | -7.3 | -6.4 | 0.395056 |
CC(C)[C@@H](C)C(=O)N[C@H](C)C1CCN(C(=O)c2ccco2)CC1
|
CCC)[C@@H]C)C=O)N[C@H]C)CCCNC=O)cccco5))))))CC6
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N]
|
CC(C)[C@@H](C)C3=O.C17CCN4CC1.c16ccco1.[C@H]57C.C46=O.N35
| 0.231884 | 0.132146 | 0.072 | 0.50827 | 0.003901 | 0.152656 | 0.01 | 0 | 0 | 0 | 0.13525 | 0.096374 | 0.191388 | 0.074533 | 0.15859 | 0.055316 | 0.34583 | 0.000156 | 0.138462 | 0.11194 | 0 | 0.000187 | -8 | -6.8 | -8.5 | -7.2 | -8.1 | 0.907084 |
OCC[C@@H]1CN(Cc2ccccc2O)CCN1C1CCCCC1
|
OCC[C@@H]CNCcccccc6O))))))))CCN6CCCCCC6
|
[O][C][C][C@@H1][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1]
|
[C@@H]15CN3CCN14.c16ccccc1O.C14CCCCC1.OCC5.C36
| 0.383142 | 0.353553 | 0.069767 | 0.512424 | 0.027848 | 0.030741 | 0 | 0 | 0 | 0 | 0.07785 | 0.104198 | 0.267958 | 0.014669 | 0.142479 | 0.029876 | 0.352108 | 0.000006 | 0.1875 | 0.108696 | 0 | 0.00001 | -7.9 | -7.1 | -8.2 | -7.6 | -7.3 | 0.875927 |
CN(C)CCn1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)n1
|
CNC)CCncccNC=O)CNC=O)NCCCCC5))))C5=O)))))))))n5
|
[C][N][Branch1][C][C][C][C][N][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring2]
|
N18C(=O)NC2(CCCC2)C1=O.n17ccc6n1.C4(=O)C8.CN5C.C5C7.N46
| 0.141026 | 0.349482 | 0.093023 | 0.532207 | 0.001195 | 0.535798 | 0.03 | 0 | 0 | 0 | 0.077308 | 0.113164 | 0.149748 | 0.714195 | 0.140731 | 0.002105 | 0.382002 | 0 | 0.165414 | 0.138686 | 0 | 0.005302 | -7.7 | -6.5 | -8.5 | -7.7 | -7.7 | 0.717996 |
O=C(NC[C@H]1COCCN1CCCO)[C@H]1COCCO1
|
O=CNC[C@H]COCCN6CCCO))))))))))))[C@H]COCCO6
|
[O][=C][Branch1][#C][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][C][O][C@H1][C][O][C][C][O][Ring1][=Branch1]
|
[C@H]16COCCN14.[C@H]15COCCO1.C4CCO.O=C25.N23.C36
| 0.12766 | 0.092331 | 0.015748 | 0.508827 | 0.004972 | 0.426143 | 0.01 | 0 | 0 | 0 | 0.067206 | 0.054058 | 0.184991 | 0.403589 | 0.006892 | 0.000086 | 0.346672 | 0 | 0.075188 | 0.058824 | 0 | 0.001591 | -6.3 | -5.2 | -5.8 | -5.9 | -6.5 | 0.625731 |
CN(CC(C)(CO)CO)C(=O)[C@H]1CC(C(=O)O)=NO1
|
CNCCC)CO))CO))))C=O)[C@H]CCC=O)O))=NO5
|
[C][N][Branch1][N][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][O][Ring1][Branch2]
|
[C@H]14CC(C(=O)O)=NO1.C3C(C)(CO)CO.CN23.C24=O
| 0.211382 | 0.006185 | 0.052174 | 0.510444 | 0.001471 | 0.462821 | 0.03 | 0 | 0.000756 | 0 | 0.08105 | 0.055556 | 0.152078 | 0.606033 | 0.00689 | 0.000091 | 0.349115 | 0 | 0.08 | 0.088 | 0 | 0.003954 | -6.3 | -5.7 | -6.2 | -5.8 | -5.3 | 0.551496 |
NC(=O)c1ccc(C(=O)N2CCCO[C@@H](CNCCO)C2)cn1
|
NC=O)ccccC=O)NCCCO[C@@H]CNCCO)))))C7))))))))cn6
|
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C@@H1][Branch1][=Branch1][C][N][C][C][O][C][Ring1][N][C][=N][Ring2][Ring1][Ring2]
|
N13CCCO[C@@H]8C1.c16ccc7cn1.NC6=O.C37=O.C5CO.C48.N45
| 0.314607 | 0.140162 | 0.096774 | 0.519845 | 0.000846 | 0.602049 | 0.05 | 0 | 0 | 0.04 | 0.061891 | 0.096468 | 0.227564 | 0.698227 | 0.143681 | 0.000226 | 0.363321 | 0 | 0.12782 | 0.118519 | 0 | 0.029646 | -8 | -7.2 | -6.7 | -7.3 | -7.6 | 0.577911 |
CC1=CC[C@@H](C(=O)N2CCC[C@@]23CCN(C2CCCC2)C3=O)CC1
|
CC=CC[C@@H]C=O)NCCC[C@@]5CCNCCCCC5)))))C5=O)))))))))))CC6
|
[C][C][=C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][#Branch1]
|
N14CCC[C@@]12CCN6C2=O.CC1=CC[C@@H]5CC1.C16CCCC1.C45=O
| 0.100629 | 0.099755 | 0.060606 | 0.50234 | 0.006876 | 0.009851 | 0.01 | 0 | 0 | 0.04 | 0.106013 | 0.078975 | 0.239394 | 0.003688 | 0.007258 | 0.044785 | 0.336869 | 0 | 0.1 | 0.099291 | 0 | 0.000006 | -9.4 | -6.7 | -8.9 | -8.1 | -8 | 0.729208 |
CC(C(=O)N1CC[C@@H](NCc2cnc(C)o2)C1)=C1CCCC1
|
CCC=O)NCC[C@@H]NCccncC)o5)))))))C5))))))=CCCCC5
|
[C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][N][C][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=N][=C][C][C][C][C][Ring1][Branch1]
|
N13CC[C@@H]5C1.c17cnc(C)o1.CC=6C3=O.C1=6CCCC1.N45.C47
| 0.231884 | 0.319941 | 0.072 | 0.525743 | 0.006286 | 0.098386 | 0.03 | 0 | 0 | 0.03 | 0.094498 | 0.076014 | 0.169106 | 0.054964 | 0.144915 | 0.035818 | 0.372234 | 0.002728 | 0.104478 | 0.103704 | 0 | 0.007753 | -8.5 | -6.8 | -5.9 | -8.4 | -7.7 | 0.868576 |
O=C(CNC(=O)c1cc(C(F)(F)F)ccn1)OCC1CC1
|
O=CCNC=O)cccCF)F)F))ccn6)))))))))OCCCC3
|
[O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][O][C][C][C][C][Ring1][Ring1]
|
c16cc8ccn1.O=C2C5.C8(F)(F)F.C36=O.C17CC1.N35.O24.C47
| 0.229885 | 0.140229 | 0.163636 | 0.520346 | 0.000411 | 0.233107 | 0.01 | 0.000007 | 0.075916 | 0.01 | 0.068041 | 0.079623 | 0.142266 | 0.18245 | 0.139045 | 0.011116 | 0.364078 | 0.11729 | 0.100775 | 0.108527 | 0 | 0.013638 | -7.4 | -7.2 | -7.3 | -7 | -7.4 | 0.84194 |
C[C@H](CC(=O)N1CCC[C@H]1[C@@H]1CCCOC1)c1cnn(C)c1
|
C[C@H]CC=O)NCCC[C@H]5[C@@H]CCCOC6)))))))))))))ccnnC)c5
|
[C][C@H1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
|
C[C@@H]3CC2=O.N12CCC[C@H]14.[C@@H]14CCCOC1.c13cnn(C)c1
| 0.166667 | 0.27735 | 0.055118 | 0.514795 | 0.010985 | 0.027904 | 0.04 | 0 | 0 | 0.01 | 0.121349 | 0.085525 | 0.270042 | 0.016558 | 0.171836 | 0.021469 | 0.35569 | 0.000121 | 0.112782 | 0.07971 | 0 | 0.000833 | -7.8 | -6.8 | -5.6 | -7.6 | -8.1 | 0.85755 |
Cc1sccc1C(=O)N(C)C1CN(Cc2csc(C3CC3)n2)C1
|
Ccsccc5C=O)NC)CCNCccscCCC3)))n5))))))C4
|
[C][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][S][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][=N]
|
Cc1sccc17.c18csc9n1.C16CN5C1.C47=O.N46C.C19CC1.C58
| 0.263736 | 0.131617 | 0.106557 | 0.52698 | 0.024071 | 0.004608 | 0.03 | 0 | 0 | 0.01 | 0.107143 | 0.100494 | 0.22549 | 0.002372 | 0.353553 | 0.041645 | 0.374103 | 0 | 0.164063 | 0.12782 | 0 | 0.121828 | -7.2 | -5.9 | -7 | -7.2 | -6.9 | 0.832164 |
CCN1CCCC[C@@H]1C(=O)NC1CN(Cc2ccnc(Cl)c2)C1
|
CCNCCCC[C@@H]6C=O)NCCNCcccncCl)c6)))))))C4
|
[C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N]
|
N14CCCC[C@@H]17.c18ccnc(Cl)c1.C16CN5C1.C37=O.CC4.N36.C58
| 0.22695 | 0.356348 | 0.088 | 0.520224 | 0.339679 | 0.032207 | 0.05 | 0 | 0 | 0 | 0.086514 | 0.101639 | 0.196933 | 0.023029 | 0.157205 | 0.013194 | 0.363894 | 0.000638 | 0.145038 | 0.10219 | 0 | 0.006561 | -7.7 | -6.3 | -5.8 | -6.6 | -6.9 | 0.834458 |
Cc1ccc(OCCN(C)C(=O)OC2CCOCC2)cc1
|
CccccOCCNC)C=O)OCCCOCC6))))))))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
Cc1ccc7cc1.C16CCOCC1.C5C8.N48C.C34=O.O57.O36
| 0.294574 | 0.152099 | 0.149123 | 0.513134 | 0.000111 | 0.029381 | 0 | 0 | 0 | 0 | 0.105409 | 0.103819 | 0.247978 | 0.01727 | 0.132289 | 0.029838 | 0.35318 | 0.000308 | 0.169355 | 0.216667 | 0 | 0.024188 | -7.8 | -6.3 | -7.5 | -7.2 | -7.6 | 0.837062 |
O=C(CNC(=O)[C@@H]1C[C@H]2CNC[C@H]2N1)Cc1ccccc1
|
O=CCNC=O)[C@@H]C[C@H]CNC[C@H]5N8)))))))))))Ccccccc6
|
[O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][N][C][C@H1][Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[C@@H]15C[C@H]2CNC[C@H]2N1.c16ccccc1.O=C(C4)C6.C35=O.N34
| 0.329412 | 0.423659 | 0.081967 | 0.511695 | 0.017675 | 0.298314 | 0.01 | 0 | 0 | 0.02 | 0.077615 | 0.097327 | 0.153333 | 0.237314 | 0.141443 | 0.000879 | 0.351005 | 0 | 0.149606 | 0.122137 | 0 | 0.09597 | -8.4 | -7.2 | -8.3 | -8 | -8.8 | 0.705134 |
Cc1nn2cccnc2c1C(=O)NCCN1CCOCC1(C)C
|
Ccnncccnc6c9C=O)NCCNCCOCC6C)C
|
[C][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C]
|
Cc1nn2cccnc2c16.N15CCOCC1(C)C.C36=O.C4C5.N34
| 0.243728 | 0.356348 | 0.096774 | 0.532265 | 0.00974 | 0.315401 | 0.06 | 0 | 0 | 0.03 | 0.095059 | 0.100274 | 0.170084 | 0.273864 | 0.325102 | 0.005048 | 0.382089 | 0.001352 | 0.153846 | 0.135338 | 0 | 0.02692 | -8.3 | -7.7 | -8 | -7.9 | -7.6 | 0.906146 |
C[C@@H]1CC[C@H](OC(=O)Cc2cnn(-c3ccccc3)n2)[C@H](C)C1
|
C[C@@H]CC[C@H]OC=O)Cccnn-cccccc6))))))n5))))))))[C@H]C)C6
|
[C][C@@H1][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1]
|
C[C@@H]1CC[C@H]5[C@H](C)C1.c16cnn7n1.c17ccccc1.C4(=O)C6.O45
| 0.258065 | 0.403239 | 0.132231 | 0.517391 | 0.000444 | 0.091492 | 0.04 | 0 | 0 | 0.01 | 0.140079 | 0.117187 | 0.208835 | 0.040253 | 0.376386 | 0.062774 | 0.359613 | 0.000169 | 0.170543 | 0.117647 | 0 | 0.051682 | -8.2 | -7.1 | -9 | -8 | -8.3 | 0.813539 |
N#CCN(CCC(=O)O)S(=O)(=O)c1cnc(N)nc1
|
N#CCNCCC=O)O))))S=O)=O)ccncN)nc6
|
[N][#C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1]
|
S4(=O)(=O)c1cnc(N)nc1.C3CC(=O)O.N#CC2.N234
| 0.190476 | 0.005891 | 0.109091 | 0.524809 | 0.000593 | 0.419885 | 0.06 | 0.003607 | 0.24892 | 0.04 | 0.018016 | 0.060867 | 0.109966 | 0.691771 | 0.109925 | 0.000185 | 0.370823 | 0 | 0.114754 | 0.070313 | 0 | 0.000066 | -5.7 | -5.9 | -6.2 | -6.4 | -5.9 | 0.634562 |
CC1(O)CN(C(=O)[C@@]23CCC(=O)N2CCS3)C1
|
CCO)CNC=O)[C@@]CCC=O)N5CCS8)))))))))C4
|
[C][C][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][S][Ring1][=Branch2][C][Ring1][S]
|
[C@@]125CCC(=O)N1CCS2.CC1(O)CN4C1.C45=O
| 0.164609 | 0.226455 | 0.044643 | 0.505595 | 0.000868 | 0.11465 | 0.01 | 0.000002 | 0.030197 | 0.01 | 0.110801 | 0.07295 | 0.150289 | 0.089867 | 0.006192 | 0.000456 | 0.341787 | 0 | 0.10084 | 0.109244 | 0 | 0.003768 | -6.5 | -5.2 | -6.7 | -6.2 | -6.1 | 0.696147 |
Cc1cccc(C(=O)NC[C@H]2CN(Cc3nonc3C)CCCO2)c1
|
CcccccC=O)NC[C@H]CNCcnonc5C)))))))CCCO7))))))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch2][C][C][=N][O][N][=C][Ring1][Branch1][C][C][C][C][O][Ring1][=C][=C][Ring2][Ring1][Branch2]
|
[C@H]18CN6CCCO1.Cc1cccc7c1.c19nonc1C.C47=O.N45.C58.C69
| 0.274914 | 0.39375 | 0.134921 | 0.533786 | 0.009607 | 0.523305 | 0.01 | 0 | 0 | 0 | 0.073708 | 0.124377 | 0.234763 | 0.439514 | 0.342327 | 0.020436 | 0.384387 | 0.032005 | 0.180451 | 0.153285 | 0 | 0.014597 | -9.2 | -7.1 | -9.2 | -8.8 | -8.4 | 0.88928 |
C[C@@H](CNCCO)NC(=O)CN1CCNC(=O)C1
|
C[C@@H]CNCCO)))))NC=O)CNCCNC=O)C6
|
[C][C@@H1][Branch1][=Branch1][C][N][C][C][O][N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1]
|
N16CCNC(=O)C1.C[C@H]3C4.C2(=O)C6.C5CO.N45.N23
| 0.211382 | 0.00564 | 0.043103 | 0.50728 | 0.006552 | 0.469387 | 0.01 | 0 | 0.000003 | 0.01 | 0.097222 | 0.07684 | 0.113242 | 0.616291 | 0.00715 | 0.000007 | 0.344334 | 0 | 0.097561 | 0.088 | 0 | 0.002657 | -5.8 | -5.5 | -6.1 | -5.7 | -6 | 0.378975 |
CNC(=O)NCC(=O)N1CC[C@H]([C@@H](C)NCc2nc(=O)n(C)[nH]2)C1
|
CNC=O)NCC=O)NCC[C@H][C@@H]C)NCcnc=O)nC)[nH]5))))))))C5
|
[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][S]
|
c19nc(=O)n(C)[nH]1.N15CC[C@H]%10C1.C6C5=O.C34=O.[C@H]7%10C.CN3.N46.N78.C89
| 0.161616 | 0.125935 | 0.053846 | 0.522251 | 0.00359 | 0.487643 | 0.06 | 0 | 0 | 0.02 | 0.124122 | 0.097704 | 0.175926 | 0.65655 | 0.156526 | 0.000054 | 0.366957 | 0 | 0.118519 | 0.101449 | 0 | 0.000645 | -8 | -7.2 | -8.8 | -7.7 | -8 | 0.495003 |
CC(=O)NC1CCC(N(C)C(=S)NCC(N)=O)CC1
|
CC=O)NCCCCNC)C=S)NCCN)=O))))))CC6
|
[C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=S][N][C][C][Branch1][C][N][=O][C][C][Ring1][#C]
|
C14CCC5CC1.N5(C)C(=S)N3.C3C(N)=O.CC2=O.N24
| 0.121212 | 0.005616 | 0.033898 | 0.511061 | 0.000937 | 0.452703 | 0.05 | 0 | 0.000002 | 0 | 0.118678 | 0.0519 | 0.151351 | 0.505984 | 0.007866 | 0.000758 | 0.350048 | 0 | 0.088 | 0.062016 | 0 | 0.006401 | -6.5 | -5.3 | -7.2 | -6.9 | -6.8 | 0.619075 |
C[C@@H](C(=O)N(CCO)CCNC(=O)c1cnn[nH]1)n1cccn1
|
C[C@@H]C=O)NCCO)))CCNC=O)ccnn[nH]5)))))))))))ncccn5
|
[C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1]
|
C[C@H]8C2=O.c17cnn[nH]1.n18cccn1.N245.C4CO.C5C6.C37=O.N36
| 0.22695 | 0.140162 | 0.079365 | 0.529582 | 0.004783 | 0.516215 | 0.18 | 0 | 0.000009 | 0.05 | 0.038278 | 0.069522 | 0.168582 | 0.674432 | 0.352089 | 0.000139 | 0.378035 | 0 | 0.094891 | 0.086331 | 0 | 0.022901 | -6.9 | -6.6 | -7.1 | -6.8 | -6.2 | 0.560706 |
CO[C@H](C)C(=N)NOCc1nc(-c2ccccc2C)no1
|
CO[C@H]C)C=N)NOCcnc-cccccc6C)))))))no5
|
[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=N][N][O][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring1][N]
|
[C@@H]3(C)C(=N)NO4.c16ccccc1C.c15nc6no1.CO3.C45
| 0.298039 | 0.170295 | 0.111111 | 0.539451 | 0.000088 | 0.453275 | 0.09 | 0 | 0.000203 | 0.02 | 0.053559 | 0.100419 | 0.125103 | 0.601356 | 0.272727 | 0.027399 | 0.392947 | 0.071783 | 0.16129 | 0.132813 | 0 | 0.093499 | -7.9 | -6.4 | -8.7 | -7.6 | -7.9 | 0.48042 |
CC(C)[C@@H]1CCCN(C(=O)Nc2cnnn2C)C1
|
CCC)[C@@H]CCCNC=O)Nccnnn5C))))))))C6
|
[C][C][Branch1][C][C][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][N][=N][N][Ring1][Branch1][C][C][Ring1][#C]
|
[C@@H]16CCCN3C1.c15cnnn1C.CC6C.C34=O.N45
| 0.174603 | 0.101598 | 0.052174 | 0.510164 | 0.001293 | 0.137187 | 0 | 0 | 0.000011 | 0 | 0.161112 | 0.086007 | 0.180791 | 0.115016 | 0.148735 | 0.012428 | 0.348692 | 0.03312 | 0.115702 | 0.070866 | 0 | 0.009342 | -7.6 | -6.8 | -8 | -7.5 | -8.2 | 0.870059 |
CCC(=O)NCC(=O)N1CC[C@H](NC(=O)c2cc(C)sn2)[C@H]1C
|
CCC=O)NCC=O)NCC[C@H]NC=O)cccC)sn5)))))))[C@H]5C
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][N][=Ring1][=Branch1][C@H1][Ring1][=C][C]
|
N14CC[C@H]7[C@H]1C.c18cc(C)sn1.CCC3=O.C6C4=O.C58=O.N36.N57
| 0.215054 | 0.136766 | 0.080645 | 0.518527 | 0.00063 | 0.489705 | 0 | 0 | 0 | 0 | 0.108434 | 0.084467 | 0.179245 | 0.617015 | 0.163045 | 0.004367 | 0.36133 | 0.000189 | 0.121212 | 0.11194 | 0 | 0.032065 | -7.9 | -5.9 | -7.4 | -7 | -7 | 0.82652 |
CS(=O)(=O)[C@@H]1CSCCN1C(=O)[C@@H]1CCS(=O)(=O)N1
|
CS=O)=O)[C@@H]CSCCN6C=O)[C@@H]CCS=O)=O)N5
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1]
|
CS(=O)(=O)[C@@H]1CSCCN12.[C@@H]13CCS(=O)(=O)N1.C23=O
| 0.121212 | 0.088483 | 0.06087 | 0.256094 | 0.000816 | 0.378365 | 0.1 | 0.000001 | 0.015184 | 0.04 | 0.09589 | 0.073492 | 0.091603 | 0.615891 | 0.006858 | 0.000083 | 0.342541 | 0 | 0.105691 | 0.062016 | 0 | 0.000526 | -6.7 | -5.1 | -6.3 | -6.5 | -5.8 | 0.670729 |
CCC(=O)NCC(=O)NC1CCN(C(=O)CNC(C)=O)CC1
|
CCC=O)NCC=O)NCCCNC=O)CNCC)=O)))))CC6
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][C][Ring1][=N]
|
C18CCN4CC1.CCC2=O.C6C3=O.C4(=O)C7.C5(C)=O.N26.N38.N57
| 0.125 | 0.00593 | 0.031496 | 0.508214 | 0.001804 | 0.513164 | 0 | 0 | 0 | 0 | 0.098765 | 0.065782 | 0.159204 | 0.606306 | 0.008674 | 0.00013 | 0.345745 | 0 | 0.098485 | 0.065693 | 0 | 0.003924 | -7.4 | -6.2 | -7.3 | -7 | -7 | 0.569709 |
Cc1ccc2ncc(C(=O)NCCCCn3ccnc3C)c(=O)n2c1
|
CccccnccC=O)NCCCCnccnc5C))))))))))))c=O)n6c%10
|
[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2]
|
Cc1ccc2ncc6c(=O)n2c1.n17ccnc1C.C5CCC7.C46=O.N45
| 0.244898 | 0.417855 | 0.173554 | 0.555608 | 0.006605 | 0.501004 | 0.03 | 0 | 0 | 0.02 | 0.032774 | 0.112645 | 0.187029 | 0.440203 | 0.106602 | 0.018845 | 0.417363 | 0.110119 | 0.164179 | 0.145985 | 0 | 0.121502 | -8.8 | -6.9 | -8.9 | -8.1 | -8.3 | 0.693439 |
Cc1cc(=O)c(C(=O)N2CCCN(CCc3ccns3)CC2)c[nH]1
|
Cccc=O)cC=O)NCCCNCCcccns5)))))))CC7))))))))c[nH]6
|
[C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=N][S][Ring1][Branch1][C][C][Ring1][=C][=C][NH1][Ring2][Ring1][#Branch1]
|
Cc1cc(=O)c6c[nH]1.N14CCCN5CC1.c17ccns1.C46=O.C5C7
| 0.233677 | 0.375 | 0.129032 | 0.527176 | 0.342901 | 0.3017 | 0.07 | 0 | 0 | 0.01 | 0.057213 | 0.135234 | 0.200154 | 0.216915 | 0.333333 | 0.013348 | 0.374399 | 0.036225 | 0.241935 | 0.148148 | 0 | 0.064306 | -8.8 | -6.6 | -8.2 | -7.5 | -7.4 | 0.911499 |
c1cc(NCC2CCCCC2)n(C[C@H]2CCOC2)n1
|
cccNCCCCCCC6))))))))nC[C@H]CCOC5))))))n5
|
[C][C][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][N][=Ring2][Ring1][Ring1]
|
c1cc4n5n1.C16CCCCC1.[C@H]17CCOC1.N34.C36.C57
| 0.194757 | 0.234772 | 0.04918 | 0.510016 | 0.00693 | 0.006695 | 0.06 | 0 | 0 | 0 | 0.08152 | 0.066606 | 0.177055 | 0.003972 | 0.143969 | 0.027003 | 0.348468 | 0.000003 | 0.083969 | 0.075188 | 0 | 0.004394 | -7 | -6 | -6.9 | -7.5 | -8.3 | 0.887505 |
O=C(NC1CN(C(=O)Cn2cnnn2)C1)c1ccsn1
|
O=CNCCNC=O)Cncnnn5)))))))C4)))))cccsn5
|
[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][N][C][C][=C][S][N][=Ring1][Branch1]
|
C15CN4C1.n17cnnn1.c16ccsn1.C4(=O)C7.O=C36.N35
| 0.212121 | 0.327777 | 0.07563 | 0.52816 | 0.001042 | 0.442375 | 0.01 | 0.000371 | 0.099013 | 0 | 0.047235 | 0.076696 | 0.108017 | 0.684069 | 0.321634 | 0.000118 | 0.375887 | 0 | 0.100775 | 0.091603 | 0 | 0.000122 | -7.6 | -6.4 | -7.2 | -7.2 | -6.9 | 0.756376 |
COCCCNC(=O)CN(C)[C@H]1CCN(C(=O)C(C)(C)C(F)F)C1
|
COCCCNC=O)CNC)[C@H]CCNC=O)CC)C)CF)F))))C5
|
[C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][C][Ring1][=N]
|
C3(=O)C(C)(C)C(F)F.[C@H]17CCN3C1.C4CC5.C2(=O)C6.N67C.CO4.N25
| 0.12 | 0.006782 | 0.054688 | 0.511562 | 0.004217 | 0.131862 | 0 | 0 | 0 | 0 | 0.107143 | 0.061372 | 0.167428 | 0.107123 | 0.007861 | 0.004632 | 0.350805 | 0.00005 | 0.103704 | 0.086957 | 0 | 0.000019 | -6.6 | -5.1 | -6.9 | -6 | -7 | 0.630158 |
COc1ccc2c(c1)C[C@H](c1nc(-c3ccc(O)cc3F)no1)CO2
|
COcccccc6)C[C@H]cnc-ccccO)cc6F)))))))no5)))))CO6
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F][=N][O][Ring1][=N][C][O][Ring2][Ring1][Ring2]
|
c14ccc2c(c1)C[C@H]5CO2.c16ccc(O)cc1F.c15nc6no1.CO4
| 0.242424 | 0.127597 | 0.162602 | 0.567402 | 0.004145 | 0.4183 | 0.11 | 0 | 0.000061 | 0.01 | 0.057354 | 0.141572 | 0.214864 | 0.212001 | 0.076988 | 0.116639 | 0.435185 | 0.001572 | 0.154412 | 0.19697 | 0 | 0.232963 | -9.5 | -7.3 | -9.8 | -9.6 | -9.4 | 0.786757 |
C=C(C)CCN1CCC[C@@H]([C@H](C)NC(=O)c2ccn(C)n2)C1
|
C=CC)CCNCCC[C@@H][C@H]C)NC=O)cccnC)n5))))))))C6
|
[C][=C][Branch1][C][C][C][C][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][P]
|
N14CCC[C@@H]7C1.c16ccn(C)n1.C=C(C)CC4.[C@@H]57C.C36=O.N35
| 0.18638 | 0.123611 | 0.073171 | 0.52052 | 0.090629 | 0.039236 | 0.02 | 0 | 0 | 0.03 | 0.125 | 0.094576 | 0.231738 | 0.025605 | 0.155457 | 0.020428 | 0.364341 | 0.000199 | 0.15873 | 0.097015 | 0 | 0.000215 | -7.5 | -6.8 | -5.5 | -7.4 | -8.4 | 0.819919 |
CCCN1CCC[C@H]1C(=O)NC[C@H]1CCN1Cc1nc(O)n[nH]1
|
CCCNCCC[C@H]5C=O)NC[C@H]CCN4CcncO)n[nH]5
|
[C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1]
|
N13CCC[C@H]16.c18nc(O)n[nH]1.[C@H]17CCN15.CCC3.C26=O.N24.C47.C58
| 0.161616 | 0.316228 | 0.045802 | 0.520947 | 0.163105 | 0.52726 | 0.05 | 0 | 0 | 0.03 | 0.098097 | 0.08995 | 0.176101 | 0.65094 | 0.165241 | 0.001543 | 0.364986 | 0 | 0.110294 | 0.085714 | 0 | 0.000679 | -7.3 | -7.3 | -7.8 | -7.1 | -7 | 0.657436 |
CC(=O)N1CC[C@@H](NC(=O)C2(C(F)(F)F)CC2)C(C)(C)C1
|
CC=O)NCC[C@@H]NC=O)CCF)F)F))CC3)))))CC)C)C6
|
[C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C]
|
N13CC[C@@H]5C(C)(C)C1.C167CC1.C7(F)(F)F.CC3=O.C46=O.N45
| 0.149813 | 0.105758 | 0.096491 | 0.509025 | 0.002982 | 0.027658 | 0 | 0 | 0.000003 | 0 | 0.147114 | 0.057027 | 0.141365 | 0.021149 | 0.007512 | 0.009013 | 0.34697 | 0.004915 | 0.085938 | 0.085271 | 0 | 0.030234 | -7.8 | -6 | -7.4 | -6.7 | -6.8 | 0.849091 |
CS(=O)(=O)CC1(CN(CCCCO)C2CC2)CC1
|
CS=O)=O)CCCNCCCCO)))))CCC3)))))CC3
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#C][C][N][Branch1][=Branch1][C][C][C][C][O][C][C][C][Ring1][Ring1][C][C][Ring1][=N]
|
CS(=O)(=O)C6.C4CCCO.C167CC1.N345.C15CC1.C37
| 0.160643 | 0.096196 | 0.053097 | 0.255296 | 0.005956 | 0.085689 | 0.02 | 0 | 0 | 0 | 0.123876 | 0.060377 | 0.143251 | 0.065503 | 0.006688 | 0.004232 | 0.341336 | 0.000252 | 0.108333 | 0.089431 | 0 | 0.000956 | -5.3 | -4.5 | -5.4 | -5.4 | -5.5 | 0.639045 |
COc1ccc(C(=O)N[C@@H]2CCCN([C@@H]3CCNC3=O)C2)o1
|
COccccC=O)N[C@@H]CCCN[C@@H]CCNC5=O))))))C6))))))))o5
|
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N][O][Ring2][Ring1][Ring2]
|
[C@@H]16CCCN7C1.c15ccc8o1.[C@@H]17CCNC1=O.C48=O.CO5.N46
| 0.182456 | 0.359211 | 0.089431 | 0.517535 | 0.021048 | 0.540577 | 0.02 | 0 | 0.000001 | 0.02 | 0.101622 | 0.114344 | 0.276215 | 0.515897 | 0.144915 | 0.002706 | 0.359831 | 0.000025 | 0.121212 | 0.137405 | 0 | 0.050573 | -8.1 | -7.6 | -5.8 | -7.5 | -7.3 | 0.839532 |
CN(CC(=O)N1CC[C@]2(C1)OCc1ccccc12)CC(C)(C)C
|
CNCC=O)NCC[C@]C5)OCcccccc69))))))))))))))CCC)C)C
|
[C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C]
|
N13CC[C@]2(C1)OCc1ccccc12.C5C(C)(C)C.C4C3=O.CN45
| 0.337165 | 0.406558 | 0.097561 | 0.508036 | 0.034066 | 0.002482 | 0.03 | 0 | 0 | 0.01 | 0.091154 | 0.112359 | 0.24739 | 0.001812 | 0.120087 | 0.017976 | 0.345477 | 0 | 0.211382 | 0.153846 | 0 | 0.00025 | -7.9 | -7 | -8 | -7.1 | -7.8 | 0.859228 |
Cc1cccc(F)c1NNC(=O)[C@H](C)N1CCc2ccccc21
|
CcccccF)c6NNC=O)[C@H]C)NCCcccccc69
|
[C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
|
Cc1cccc(F)c1NNC(=O)[C@@H]3C.N13CCc2ccccc21
| 0.314607 | 0.416598 | 0.182609 | 0.521233 | 0.001545 | 0.016926 | 0.01 | 0 | 0 | 0 | 0.068182 | 0.118551 | 0.180428 | 0.009443 | 0.296648 | 0.04649 | 0.365419 | 0.000045 | 0.219512 | 0.152672 | 0 | 0.254446 | -8.6 | -8.1 | -9.4 | -8.6 | -8.2 | 0.852913 |
CCc1ccccc1CNC1CCN(C(=O)C2CC(C)C2)CC1
|
CCcccccc6CNCCCNC=O)CCCC)C4)))))CC6
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=N]
|
c17ccccc18.C15CCN3CC1.C16CC(C)C1.C36=O.CC7.C48.N45
| 0.35249 | 0.416598 | 0.088 | 0.514691 | 0.018689 | 0.002461 | 0.01 | 0 | 0 | 0 | 0.130359 | 0.116287 | 0.279625 | 0.001103 | 0.157205 | 0.039419 | 0.355533 | 0 | 0.190476 | 0.118519 | 0 | 0.000012 | -8.7 | -5.8 | -8.8 | -8 | -8.7 | 0.903475 |
COCC(=O)NCCC(=O)N1CC[C@H]1CNC(C)=O
|
COCC=O)NCCC=O)NCC[C@H]4CNCC)=O
|
[C][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][Branch1][C][C][=O]
|
C6CC3=O.N13CC[C@H]18.C5C2=O.C4(C)=O.CO5.N26.C78.N47
| 0.11985 | 0.006644 | 0.033613 | 0.509851 | 0.000806 | 0.458197 | 0 | 0 | 0.000011 | 0.01 | 0.086992 | 0.058168 | 0.177285 | 0.526597 | 0.008311 | 0.00016 | 0.348219 | 0 | 0.07874 | 0.078125 | 0 | 0.008494 | -6.1 | -5.3 | -6.7 | -6 | -6.8 | 0.613538 |
COC[C@@H](O)CN1CCCN(C(=O)c2cnn(C)n2)CC1
|
COC[C@@H]O)CNCCCNC=O)ccnnC)n5))))))CC7
|
[C][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][#C]
|
N15CCCN3CC1.c16cnn(C)n1.C4[C@@H](O)C5.C36=O.CO4
| 0.157706 | 0.109131 | 0.056911 | 0.5195 | 0.011664 | 0.499695 | 0.01 | 0 | 0 | 0 | 0.08642 | 0.090037 | 0.201709 | 0.495293 | 0.142689 | 0.000205 | 0.362799 | 0 | 0.16129 | 0.08209 | 0 | 0.006508 | -6.9 | -5.9 | -6.5 | -6.5 | -6.5 | 0.748083 |
COC(=O)Nc1cccc(NC(=O)COC2CCCC2)c1C
|
COC=O)NcccccNC=O)COCCCCC5)))))))))c6C
|
[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][S][C]
|
c18cccc9c1C.C17CCCC1.C5(=O)C6.C34=O.CO3.N48.N59.O67
| 0.251852 | 0.168059 | 0.099174 | 0.524598 | 0.000468 | 0.431883 | 0 | 0 | 0 | 0 | 0.102854 | 0.098668 | 0.208955 | 0.216726 | 0.163778 | 0.09239 | 0.370503 | 0.003214 | 0.139535 | 0.147287 | 0 | 0.048269 | -7.8 | -6.5 | -5.5 | -7.7 | -7.8 | 0.8762 |
CCC[C@H](C)C(=O)NCC1CN(C(=O)CO[C@@H]2CCOC2)C1
|
CCC[C@H]C)C=O)NCCCNC=O)CO[C@@H]CCOC5))))))))C4
|
[C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N]
|
CCC[C@H](C)C3=O.C18CN4C1.[C@@H]16CCOC1.C4(=O)C5.N37.C78.O56
| 0.123711 | 0.128469 | 0.03125 | 0.509298 | 0.00075 | 0.217908 | 0.01 | 0 | 0 | 0 | 0.110432 | 0.070186 | 0.160804 | 0.169376 | 0.009504 | 0.004025 | 0.347383 | 0.000044 | 0.081481 | 0.080882 | 0 | 0.000111 | -6.8 | -5.8 | -7 | -6.4 | -7.3 | 0.719825 |
CC(C)(C)CCC(=O)N1CCC[C@@H](O)[C@H]1C(=O)O
|
CCC)C)CCC=O)NCCC[C@@H]O)[C@H]6C=O)O
|
[C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
|
CC(C)(C)CCC2=O.N12CCC[C@@H](O)[C@H]13.C3(=O)O
| 0.2 | 0.005995 | 0.044248 | 0.50273 | 0.001092 | 0.402777 | 0.01 | 0 | 0 | 0 | 0.158703 | 0.065983 | 0.202483 | 0.321088 | 0.008768 | 0.008504 | 0.337458 | 0.008216 | 0.1 | 0.090164 | 0 | 0.004729 | -6.4 | -5.7 | -7.1 | -6.4 | -6.8 | 0.797305 |
CC(C)=CCN1C[C@@H](CNC(=O)COc2ccccc2C)[C@H](C)C1
|
CCC)=CCNC[C@@H]CNC=O)COcccccc6C))))))))))))[C@H]C)C5
|
[C][C][Branch1][C][C][=C][C][N][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1]
|
N16C[C@@H]9[C@H](C)C1.c15ccccc1C.C3(=O)C4.CC=8C.C=8C6.C79.N37.O45
| 0.307692 | 0.168617 | 0.095238 | 0.513087 | 0.003837 | 0.011924 | 0.03 | 0 | 0 | 0 | 0.090909 | 0.113496 | 0.296667 | 0.006268 | 0.137891 | 0.040215 | 0.35311 | 0 | 0.178295 | 0.159091 | 0 | 0.000009 | -7.9 | -6.6 | -6.7 | -7.7 | -7.8 | 0.7815 |
COc1cc2c(cc1OC)[C@@H](CN(C)[C@H]1C[C@H]3CC[C@@H](C1)N3C)C2
|
COcccccc6OC))))[C@@H]CNC)[C@H]C[C@H]CC[C@@H]C7)N5C))))))))))C4
|
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]
|
c14cc2c(cc15)[C@@H](C6)C2.[C@H]17C[C@H]2CC[C@@H](C1)N2C.N67C.CO4.O5C
| 0.236111 | 0.124962 | 0.069231 | 0.524099 | 0.481067 | 0.000502 | 0.05 | 0 | 0 | 0.02 | 0.127386 | 0.099936 | 0.346535 | 0.000403 | 0.137325 | 0.018662 | 0.36975 | 0 | 0.141791 | 0.107914 | 0 | 0.000007 | -7.9 | -7 | -7.9 | -7.4 | -7.5 | 0.828707 |
Cc1cccc(C(=O)NC[C@H]2CCCCN2C(=O)[C@@H]2CC=CCC2)c1
|
CcccccC=O)NC[C@H]CCCCN6C=O)[C@@H]CC=CCC6))))))))))))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
|
Cc1cccc7c1.[C@H]18CCCCN14.[C@@H]16CC=CCC1.C37=O.C46=O.N35.C58
| 0.274914 | 0.382301 | 0.134921 | 0.513749 | 0.002612 | 0.043633 | 0.05 | 0 | 0 | 0.03 | 0.086022 | 0.105971 | 0.236511 | 0.013045 | 0.156864 | 0.080568 | 0.354109 | 0 | 0.162963 | 0.112676 | 0 | 0.000122 | -9.8 | -7.9 | -9.4 | -9 | -9.3 | 0.853472 |
Cc1nocc1CNCC1CC(NC(=O)C2(c3ccccn3)CC2)C1
|
Ccnocc5CNCCCCNC=O)Ccccccn6))))))CC3)))))C4
|
[C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][S]
|
Cc1nocc1%10.c1%11ccccn1.C19CC7C1.C18%11CC1.C48=O.C5%10.N56.C69.N47
| 0.277778 | 0.141185 | 0.100775 | 0.527747 | 0.039431 | 0.504593 | 0.02 | 0 | 0 | 0.01 | 0.08628 | 0.102175 | 0.223798 | 0.394901 | 0.330719 | 0.029707 | 0.375262 | 0.044833 | 0.147059 | 0.137681 | 0 | 0.014863 | -8.6 | -7.5 | -8.4 | -8.3 | -8.8 | 0.806696 |
COC[C@@H](OC)C(=O)NCC(C)(C)N1CCOCC1
|
COC[C@@H]OC))C=O)NCCC)C)NCCOCC6
|
[C][O][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1]
|
C3[C@@H]4C2=O.N16CCOCC1.C5C6(C)C.CO3.O4C.N25
| 0.136364 | 0.005592 | 0.033613 | 0.508347 | 0.002646 | 0.096801 | 0.02 | 0 | 0 | 0.01 | 0.094595 | 0.062869 | 0.164433 | 0.092557 | 0.007083 | 0.000716 | 0.345946 | 0 | 0.104839 | 0.086614 | 0 | 0.000463 | -5.8 | -5.3 | -6.3 | -6 | -5.8 | 0.70091 |
CCC1(C(=O)NC[C@H]2CCN2C(=O)[C@@H]2C[C@H]2c2ccccc2C)CC1
|
CCCC=O)NC[C@H]CCN4C=O)[C@@H]C[C@H]3cccccc6C))))))))))))))))))CC3
|
[C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch1]
|
c1%10ccccc1C.[C@H]18CCN14.C169CC1.[C@@H]17C[C@H]1%10.C36=O.C47=O.CC9.N35.C58
| 0.280702 | 0.174501 | 0.101563 | 0.508717 | 0.006903 | 0.040144 | 0.06 | 0 | 0 | 0.02 | 0.118511 | 0.116124 | 0.267288 | 0.017078 | 0.162416 | 0.047262 | 0.346506 | 0.000004 | 0.183206 | 0.147059 | 0 | 0.000115 | -8.1 | -6 | -9 | -8.3 | -8.3 | 0.865314 |
C[C@H](CC(=N)O)NC(=O)N[C@H]1CCOC2(CCCC2)C1
|
C[C@H]CC=N)O)))NC=O)N[C@H]CCOCCCCC5))))C6
|
[C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2]
|
[C@H]16CCOC2(CCCC2)C1.C[C@@H]5CC(=N)O.C34=O.N35.N46
| 0.130435 | 0.08671 | 0.016 | 0.510326 | 0.002608 | 0.526451 | 0 | 0 | 0 | 0 | 0.118421 | 0.040233 | 0.184991 | 0.497139 | 0.007919 | 0.029412 | 0.348937 | 0.009074 | 0.052239 | 0.075758 | 0 | 0.001888 | -7.6 | -7.7 | -7.1 | -7 | -7.3 | 0.469811 |
CCc1cccc(C(=O)N(C)C2CN(C[C@H](C)CC)C2)n1
|
CCcccccC=O)NC)CCNC[C@H]C)CC))))C4))))))n6
|
[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1]
|
c17cccc6n1.C15CN4C1.C4[C@H](C)CC.C36=O.N35C.CC7
| 0.285714 | 0.149532 | 0.094017 | 0.509704 | 0.013913 | 0.004861 | 0 | 0 | 0 | 0 | 0.102564 | 0.10702 | 0.239226 | 0.003457 | 0.143969 | 0.017277 | 0.347998 | 0.000002 | 0.163934 | 0.134921 | 0 | 0.001222 | -6.8 | -6.1 | -7.2 | -7.2 | -6.8 | 0.806885 |
CC(C)N(C(=O)NCc1cnc(C2CC2)o1)C1CC1
|
CCC)NC=O)NCccncCCC3)))o5))))))))CCC3
|
[C][C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][C][Ring1][Ring1]
|
c18cnc9o1.CC5C.N357.C34=O.C19CC1.C17CC1.N46.C68
| 0.243902 | 0.289886 | 0.051282 | 0.513011 | 0.004347 | 0.086662 | 0.01 | 0 | 0.000005 | 0 | 0.147442 | 0.070273 | 0.176101 | 0.055236 | 0.147325 | 0.035318 | 0.352994 | 0.008196 | 0.096 | 0.086614 | 0 | 0.044949 | -6.7 | -6.4 | -7 | -6.5 | -7.5 | 0.888052 |
Cn1cc(CC(=O)N2CCN(Cc3ccccc3C3CC3)CC2)cn1
|
CnccCC=O)NCCNCcccccc6CCC3))))))))))CC6))))))))cn5
|
[C][N][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][C][=N][Ring2][Ring1][Branch2]
|
N14CCN5CC1.c17ccccc18.Cn1cc6cn1.C6C4=O.C18CC1.C57
| 0.258503 | 0.153114 | 0.117188 | 0.517825 | 0.479753 | 0.01275 | 0 | 0 | 0 | 0.01 | 0.080037 | 0.138786 | 0.22682 | 0.008525 | 0.342327 | 0.015034 | 0.360269 | 0.000021 | 0.266129 | 0.120567 | 0 | 0.001828 | -9.4 | -6.9 | -8.4 | -9.1 | -8.5 | 0.839072 |
CC[C@@H](O[C@H]1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)C(N)=O
|
CC[C@@H]O[C@H]CCNC=O)OCC)C)C))))CC)C)C6)))))))CN)=O
|
[C][C][C@@H1][Branch2][Ring1][#C][O][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][C][Branch1][C][N][=O]
|
[C@H]16CCN3C(C)(C)C1.CC[C@@H]4C(N)=O.C5(C)(C)C.C23=O.O46.O25
| 0.144928 | 0.006503 | 0.04918 | 0.506025 | 0.001153 | 0.372978 | 0.09 | 0 | 0 | 0.01 | 0.137674 | 0.063372 | 0.17992 | 0.31112 | 0.007647 | 0.037722 | 0.342438 | 0.00087 | 0.083969 | 0.1 | 0 | 0.000006 | -6.7 | -5.4 | -5.4 | -7.2 | -6.3 | 0.8638 |
C#CCCCCC(=O)N[C@H]1CCCN(C(=O)CCC2CC2)[C@H]1C
|
C#CCCCCC=O)N[C@H]CCCNC=O)CCCCC3))))))[C@H]6C
|
[C][#C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C@H1][Ring1][=N][C]
|
C#CCCCCC3=O.[C@H]15CCCN4[C@H]1C.C4(=O)CC6.C16CC1.N35
| 0.105611 | 0.112202 | 0.030534 | 0.503683 | 0.002968 | 0.033152 | 0.01 | 0 | 0 | 0.02 | 0.099029 | 0.057258 | 0.198241 | 0.01562 | 0.0083 | 0.037491 | 0.338899 | 0.000004 | 0.07971 | 0.056338 | 0 | 0.000008 | -6.8 | -5.6 | -7 | -6.2 | -7.6 | 0.552481 |
CCN(C(=O)[C@H]1CCNC1=O)C1CN(CCO)C1
|
CCNC=O)[C@H]CCNC5=O)))))))CCNCCO)))C4
|
[C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=O][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][#Branch1]
|
[C@H]16CCNC1=O.C15CN4C1.N235.C26=O.C4CO.CC3
| 0.15873 | 0.119356 | 0.043478 | 0.505868 | 0.001637 | 0.308251 | 0.06 | 0 | 0.000019 | 0.01 | 0.122094 | 0.085728 | 0.172285 | 0.254792 | 0.007694 | 0.000086 | 0.3422 | 0 | 0.116667 | 0.106557 | 0 | 0.010879 | -5.9 | -5.6 | -6.1 | -6 | -6.4 | 0.595678 |
C[C@H]1C[C@H]1c1nnc2ccc(N[C@@H]3CCC[C@H]3O)nn12
|
C[C@H]C[C@H]3cnnccccN[C@@H]CCC[C@H]5O)))))))nn96
|
[C][C@H1][C][C@H1][Ring1][Ring1][C][=N][N][=C][C][=C][C][Branch1][#Branch2][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][=N][N][Ring1][S][Ring1][=N]
|
c16nnc2ccc4nn12.[C@@H]15CCC[C@H]1O.C[C@H]1C[C@H]16.N45
| 0.285714 | 0.098712 | 0.094017 | 0.514962 | 0.014369 | 0.356711 | 0.08 | 0 | 0.000051 | 0.02 | 0.13126 | 0.089089 | 0.227556 | 0.291226 | 0.36434 | 0.012413 | 0.355942 | 0.131886 | 0.100775 | 0.091603 | 0 | 0.057396 | -8.1 | -6.8 | -8.3 | -7.4 | -8.7 | 0.887582 |
CCOC(=O)c1cnc(N2CN[C@H](N)[C@H]3NCN[C@H]32)cn1
|
CCOC=O)ccncNCN[C@H]N)[C@H]NCN[C@H]59)))))))))cn6
|
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][P][N][C][N][C@H1][Branch1][C][N][C@H1][N][C][N][C@H1][Ring1][Branch1][Ring1][#Branch2][C][=N][Ring1][S]
|
N16CN[C@H](N)[C@H]2NCN[C@H]21.c17cnc6cn1.C47=O.CC5.O45
| 0.205128 | 0.401269 | 0.07377 | 0.53316 | 0.010908 | 0.450556 | 0.14 | 0 | 0.000037 | 0.02 | 0.072289 | 0.080095 | 0.172471 | 0.688587 | 0.13722 | 0.000032 | 0.383442 | 0 | 0.074074 | 0.089552 | 0 | 0.011577 | -7.6 | -7.3 | -7.5 | -7.7 | -7.3 | 0.476282 |
C[C@H](C(=O)N[C@H]1CN(c2ccccc2)C1=O)C(C)(C)C
|
C[C@H]C=O)N[C@H]CNcccccc6))))))C4=O)))))))CC)C)C
|
[C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H](C3=O)C(C)(C)C.[C@H]14CN5C1=O.c15ccccc1.N34
| 0.358974 | 0.156156 | 0.136364 | 0.505355 | 0.000502 | 0.032021 | 0.01 | 0 | 0 | 0 | 0.099119 | 0.11643 | 0.14966 | 0.024544 | 0.125334 | 0.016752 | 0.341425 | 0.002445 | 0.168067 | 0.138211 | 0 | 0.067639 | -7.6 | -6.3 | -7.4 | -7.2 | -7 | 0.859047 |
NC(=O)CN1CCN(C(=O)c2ccccc2-n2cnnn2)CC1
|
NC=O)CNCCNC=O)cccccc6-ncnnn5))))))))))))CC6
|
[N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1]
|
N14CCN3CC1.c15ccccc16.n16cnnn1.NC(=O)C4.C35=O
| 0.258065 | 0.403239 | 0.113821 | 0.53048 | 0.001122 | 0.58007 | 0.03 | 0 | 0.000101 | 0.02 | 0.042563 | 0.125059 | 0.13154 | 0.733745 | 0.309839 | 0.00018 | 0.379392 | 0 | 0.237705 | 0.093525 | 0 | 0.049095 | -8.2 | -6.7 | -5.9 | -7.2 | -7.1 | 0.767066 |
CC(C)[C@@H](C(=O)N1CCC(CN(C)CC2CC2)CC1)c1cccnc1
|
CCC)[C@@H]C=O)NCCCCNC)CCCC3))))))CC6)))))))ccccnc6
|
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
CC(C)[C@H]8C3=O.N13CCC6CC1.c18cccnc1.N45C.C17CC1.C46.C57
| 0.247423 | 0.349482 | 0.076336 | 0.513921 | 0.388782 | 0.005221 | 0.02 | 0 | 0 | 0.01 | 0.130325 | 0.094313 | 0.233333 | 0.002181 | 0.158177 | 0.045678 | 0.354369 | 0 | 0.165414 | 0.106383 | 0 | 0 | -7.9 | -6.5 | -8.6 | -6.9 | -7.8 | 0.761195 |
CCOCC(=O)N[C@H]1CCCN(c2ncnc3c(F)cccc23)CC1
|
CCOCC=O)N[C@H]CCCNcncnccF)cccc%106))))))))))CC7
|
[C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring2][Ring1][C]
|
c17ncnc2c(F)cccc12.[C@H]18CCCN7CC1.C6C4=O.CC5.O56.N48
| 0.226667 | 0.416207 | 0.117188 | 0.529595 | 0.00193 | 0.255844 | 0.06 | 0 | 0 | 0.01 | 0.080037 | 0.125296 | 0.213333 | 0.163231 | 0.403239 | 0.037685 | 0.378055 | 0.04168 | 0.162963 | 0.128571 | 0 | 0.035457 | -8.6 | -6.6 | -8.6 | -7.9 | -7.9 | 0.899597 |
CN(C)C(=O)CCNC(=O)COc1cccc(-c2nn[nH]n2)c1
|
CNC)C=O)CCNC=O)COccccc-cnn[nH]n5)))))c6
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O]
|
c16cccc8c1.C3(=O)CC7.c18nn[nH]n1.C4(=O)C5.CN3C.N47.O56
| 0.26087 | 0.161732 | 0.123967 | 0.536957 | 0.000133 | 0.510978 | 0.11 | 0 | 0.000043 | 0.01 | 0.031083 | 0.10142 | 0.166667 | 0.742115 | 0.325102 | 0.001029 | 0.38918 | 0 | 0.153846 | 0.143939 | 0 | 0.076638 | -8.5 | -6.8 | -8.6 | -7.8 | -8.1 | 0.733222 |
CCC(=O)c1ccc(NC(=O)NC[C@H](O)c2ccccc2C)cc1
|
CCC=O)ccccNC=O)NC[C@H]O)cccccc6C))))))))))))cc6
|
[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2]
|
c17ccc6cc1.c18ccccc1C.CCC7=O.C5[C@@H]8O.C34=O.N36.N45
| 0.344569 | 0.172684 | 0.189655 | 0.525711 | 0.000518 | 0.466489 | 0 | 0 | 0 | 0 | 0.043478 | 0.107253 | 0.186916 | 0.197875 | 0.336011 | 0.117492 | 0.372185 | 0.000159 | 0.19685 | 0.150376 | 0 | 0.08482 | -9.4 | -7.1 | -8.9 | -7.7 | -8.2 | 0.711548 |
CO[C@]1(C)C[C@H](N(C)C(=O)NCC2CCN(C(C)=O)CC2)C1(C)C
|
CO[C@]C)C[C@H]NC)C=O)NCCCCNCC)=O))CC6))))))))))C4C)C
|
[C][O][C@][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C]
|
[C@@]16(C)C[C@H]8C1(C)C.C19CCN5CC1.N38C.C34=O.C5(C)=O.CO6.N47.C79
| 0.13468 | 0.117239 | 0.030534 | 0.51032 | 0.003013 | 0.13385 | 0.01 | 0 | 0 | 0.01 | 0.152216 | 0.066395 | 0.182648 | 0.085852 | 0.008082 | 0.020756 | 0.348928 | 0.000044 | 0.11194 | 0.094891 | 0 | 0 | -8.1 | -6.3 | -5.8 | -7.5 | -8 | 0.85299 |
O=C(c1cn[nH]c1)N1CCC[C@H](NCC[C@@H]2CCCCO2)C1
|
O=Cccn[nH]c5)))))NCCC[C@H]NCC[C@@H]CCCCO6)))))))))C6
|
[O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@H1][Branch1][N][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][#C]
|
N13CCC[C@H]5C1.[C@@H]17CCCCO1.c16cn[nH]c1.O=C36.C4C7.N45
| 0.194444 | 0.275241 | 0.046154 | 0.514449 | 0.007587 | 0.291926 | 0.06 | 0 | 0 | 0.05 | 0.08046 | 0.071611 | 0.210526 | 0.203471 | 0.148248 | 0.01321 | 0.355167 | 0.011189 | 0.086957 | 0.078571 | 0 | 0.001653 | -7.6 | -7 | -8.1 | -8.2 | -8.2 | 0.865998 |
Cc1cnccc1CNC(=O)C(=O)N[C@@H](C)CCC(C)(C)C
|
Cccnccc6CNC=O)C=O)N[C@@H]C)CCCC)C)C
|
[C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
|
[C@H]5(C)CCC(C)(C)C.Cc1cnccc16.C2(=O)C3=O.C46.N24.N35
| 0.27907 | 0.007381 | 0.101695 | 0.52594 | 0.001323 | 0.264686 | 0.08 | 0 | 0 | 0.03 | 0.060241 | 0.069974 | 0.171193 | 0.196334 | 0.13782 | 0.032361 | 0.372532 | 0.009069 | 0.099237 | 0.115385 | 0 | 0.00092 | -7.7 | -6.3 | -7.7 | -7.2 | -7.4 | 0.820263 |
CCc1nn(C)cc1C(=O)N1C[C@@H](CNCc2ncnn2C)[C@H](C)C1
|
CCcnnC)cc5C=O)NC[C@@H]CNCcncnn5C)))))))))[C@H]C)C5
|
[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C@H1][Branch1][C][C][C][Ring1][#C]
|
c17nn(C)cc16.N13C[C@@H]9[C@H](C)C1.c18ncnn1C.C36=O.CC7.C49.N45.C58
| 0.247423 | 0.349482 | 0.076336 | 0.529221 | 0.008547 | 0.433594 | 0.1 | 0 | 0 | 0.05 | 0.087912 | 0.106612 | 0.212734 | 0.423244 | 0.357771 | 0.003544 | 0.37749 | 0.000021 | 0.115108 | 0.106383 | 0 | 0.000197 | -8 | -6.9 | -5.9 | -7.6 | -7.4 | 0.829554 |
C=CCCC[C@H](C)NC(=O)NCC1(N(C)C)CCCCC1
|
C=CCCC[C@H]C)NC=O)NCCNC)C))CCCCC6
|
[C][=C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch2]
|
C=CCCC[C@@H]4C.C167CCCCC1.C23=O.N6(C)C.N24.N35.C57
| 0.112281 | 0.00518 | 0.015748 | 0.506002 | 0.003293 | 0.015145 | 0 | 0 | 0 | 0 | 0.108095 | 0.042623 | 0.153718 | 0.006905 | 0.007846 | 0.048591 | 0.342404 | 0 | 0.117188 | 0.074627 | 0 | 0 | -7.5 | -5.9 | -6.4 | -6.7 | -6.8 | 0.53291 |
CCO[C@@H](C)c1noc(CN(C)C(=O)NCC(C)(C)CCC#N)n1
|
CCO[C@@H]C)cnocCNC)C=O)NCCC)C)CCC#N))))))))))n5
|
[C][C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][#N][=N][Ring2][Ring1][Ring1]
|
C7C(C)(C)CCC#N.c18noc9n1.[C@@H]58C.N26C.C23=O.CC4.O45.C69.N37
| 0.178694 | 0.006295 | 0.046154 | 0.524632 | 0.003229 | 0.435221 | 0.02 | 0 | 0 | 0 | 0.05618 | 0.049289 | 0.158658 | 0.487958 | 0.129526 | 0.051836 | 0.370556 | 0.000104 | 0.071429 | 0.078571 | 0 | 0.000346 | -6.7 | -5.1 | -5.2 | -6.3 | -6.9 | 0.742524 |
Cc1ccc(C(=O)NC[C@H](NC(=O)[C@H]2CC2(C)C)C(C)C)cc1
|
CccccC=O)NC[C@H]NC=O)[C@H]CC3C)C))))))CC)C))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
|
Cc1ccc8cc1.C5[C@H]6C(C)C.[C@H]17CC1(C)C.C38=O.C47=O.N35.N46
| 0.349206 | 0.151454 | 0.157895 | 0.514782 | 0.001077 | 0.096305 | 0.02 | 0 | 0 | 0 | 0.110432 | 0.088764 | 0.208531 | 0.049007 | 0.136627 | 0.047561 | 0.35567 | 0.000086 | 0.131783 | 0.176 | 0 | 0.000236 | -7.7 | -6 | -6.9 | -7.8 | -8.2 | 0.847586 |
CC[C@H](C)[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)OC
|
CC[C@H]C)[C@@H]Scnnc-cccco5)))))n5C)))))))C=O)OC
|
[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C]
|
CC[C@H](C)[C@@H]4C3=O.c15nnc6n1C.c16ccco1.S45.O3C
| 0.263566 | 0.148886 | 0.09322 | 0.522475 | 0.000365 | 0.219418 | 0 | 0 | 0.000057 | 0 | 0.060976 | 0.094678 | 0.130781 | 0.164762 | 0.348911 | 0.045622 | 0.367296 | 0.029598 | 0.117188 | 0.116279 | 0 | 0.091237 | -6.5 | -6.3 | -6.8 | -6.6 | -6.4 | 0.603416 |
CC(C)OCc1ccc(C(=O)N2CC[C@@H](c3nn[nH]n3)C2)cc1
|
CCC)OCccccC=O)NCC[C@@H]cnn[nH]n5)))))C5))))))cc6
|
[C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
|
c18ccc7cc1.N14CC[C@@H]9C1.c19nn[nH]n1.CC5C.C47=O.O56.C68
| 0.311111 | 0.391441 | 0.122951 | 0.530927 | 0.002349 | 0.486919 | 0.04 | 0 | 0 | 0 | 0.110959 | 0.115464 | 0.206618 | 0.471373 | 0.350643 | 0.019139 | 0.380067 | 0.102162 | 0.152672 | 0.178295 | 0 | 0.086334 | -8.3 | -6.3 | -9.2 | -8.1 | -8.8 | 0.90854 |
CN1CCN(CC(=O)N[C@H]2CCN(Cc3cnon3)C2)CC1=O
|
CNCCNCC=O)N[C@H]CCNCccnon5))))))C5))))))))CC6=O
|
[C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][C][C][=N][O][N][=Ring1][Branch1][C][Ring1][O][C][C][Ring2][Ring1][Branch1][=O]
|
CN1CCN5CC1=O.[C@H]17CCN6C1.c18cnon1.C5C4=O.N47.C68
| 0.146667 | 0.288675 | 0.062016 | 0.518991 | 0.026716 | 0.520682 | 0.05 | 0 | 0 | 0 | 0.083995 | 0.113713 | 0.133024 | 0.666434 | 0.133774 | 0.000082 | 0.362032 | 0 | 0.152672 | 0.093525 | 0 | 0.012944 | -7.7 | -6.4 | -5.5 | -7.1 | -7 | 0.707303 |
COCCN(CCNC(=O)C1CCC1)C(=O)Cn1cc(C)cn1
|
COCCNCCNC=O)CCCC4))))))))C=O)CnccC)cn5
|
[C][O][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1]
|
n19cc(C)cn1.C18CCC1.C3(=O)C9.C4C5.N356.C6C7.C28=O.CO4.N27
| 0.14966 | 0.149564 | 0.08 | 0.518743 | 0.001313 | 0.398512 | 0 | 0 | 0 | 0.01 | 0.100419 | 0.075593 | 0.204886 | 0.342025 | 0.157893 | 0.003327 | 0.361656 | 0.00004 | 0.103704 | 0.102941 | 0 | 0.001576 | -6.8 | -5.8 | -7 | -6.6 | -7.1 | 0.721526 |
C[C@H](CNC(=O)c1cncs1)NCc1csc(C2CC2)n1
|
C[C@H]CNC=O)ccncs5))))))))NCccscCCC3)))n5
|
[C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2]
|
c18csc9n1.c17cncs1.C[C@@H]4C5.C37=O.C19CC1.N35.N46.C68
| 0.313725 | 0.323788 | 0.07377 | 0.53483 | 0.0178 | 0.188296 | 0.05 | 0 | 0.000203 | 0.01 | 0.091822 | 0.073823 | 0.187013 | 0.145603 | 0.345916 | 0.031406 | 0.385965 | 0.104898 | 0.098485 | 0.106061 | 0 | 0.083306 | -6.7 | -6 | -6.7 | -6.6 | -6.7 | 0.821208 |
O=C(c1cnon1)N1CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccco3)C2)C1
|
O=Cccnon5)))))NCCCCNC=O)[C@@H]C[C@H]3cccco5)))))))))C5))))C4
|
[O][=C][Branch1][Branch2][C][C][=N][O][N][=Ring1][Branch1][N][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][C]
|
N14CC2(CCN5C2)C1.c16cnon1.c18ccco1.[C@@H]17C[C@H]18.O=C46.C57=O
| 0.196078 | 0.006128 | 0.083333 | 0.521269 | 0.004166 | 0.595049 | 0.09 | 0 | 0.000003 | 0.02 | 0.073708 | 0.097688 | 0.192593 | 0.664133 | 0.342327 | 0.008881 | 0.365473 | 0.006945 | 0.121429 | 0.104895 | 0 | 0.202304 | -8.6 | -7.4 | -6.6 | -8 | -8.3 | 0.830397 |
O=C(NC1CN(C(=O)Cn2ncnn2)C1)[C@H]1CCCC12CC2
|
O=CNCCNC=O)Cnncnn5)))))))C4)))))[C@H]CCCC5CC3
|
[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][N][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1]
|
[C@H]16CCCC12CC2.C15CN4C1.n17ncnn1.C4(=O)C7.O=C36.N35
| 0.107744 | 0.096795 | 0.039063 | 0.519029 | 0.002328 | 0.495288 | 0.03 | 0 | 0.000003 | 0.04 | 0.082484 | 0.061543 | 0.13749 | 0.596433 | 0.145544 | 0.000573 | 0.362089 | 0 | 0.072993 | 0.064748 | 0 | 0.03177 | -8.1 | -7.3 | -8.6 | -8 | -8.2 | 0.815326 |
CC[C@@H](C)CCC(=O)N1CCC(NC(=O)COc2ccccc2)CC1
|
CC[C@@H]C)CCC=O)NCCCNC=O)COcccccc6))))))))))CC6
|
[C][C][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P]
|
CC[C@@H](C)CCC3=O.N13CCC7CC1.c16ccccc1.C4(=O)C5.N47.O56
| 0.244898 | 0.169829 | 0.092308 | 0.512179 | 0.00171 | 0.122032 | 0 | 0 | 0 | 0 | 0.104828 | 0.120832 | 0.238663 | 0.052013 | 0.170052 | 0.064059 | 0.351737 | 0.000008 | 0.19084 | 0.145985 | 0 | 0.000006 | -8 | -6.8 | -5.6 | -6.7 | -7.7 | 0.787095 |
COc1ccc(NC(=O)c2cccc3c2O[C@H](C)C3)cc1F
|
COccccNC=O)cccccc6O[C@H]C)C5)))))))))))cc6F
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F]
|
c17cccc2c1O[C@H](C)C2.c15ccc6cc1F.C47=O.CO5.N46
| 0.269663 | 0.42186 | 0.176991 | 0.55057 | 0.005534 | 0.027588 | 0.05 | 0 | 0.000213 | 0.01 | 0.069606 | 0.126776 | 0.153365 | 0.01193 | 0.269408 | 0.070189 | 0.409751 | 0.000008 | 0.176 | 0.174603 | 0 | 0.248091 | -8.2 | -7.7 | -8.7 | -8.5 | -8.7 | 0.944775 |
Cn1cnnc1CNC[C@H](O)CNC(=O)C[C@H]1CCC(=O)NC1
|
Cncnnc5CNC[C@H]O)CNC=O)C[C@H]CCC=O)NC6
|
[C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1]
|
[C@H]17CCC(=O)NC1.Cn1cnnc16.C4[C@H](O)C5.C2(=O)C7.C36.N34.N25
| 0.194444 | 0.121665 | 0.0625 | 0.527021 | 0.003452 | 0.497797 | 0.09 | 0 | 0 | 0.02 | 0.099245 | 0.090196 | 0.147436 | 0.666149 | 0.139045 | 0.000048 | 0.374166 | 0 | 0.094891 | 0.110294 | 0 | 0.002907 | -7 | -6.3 | -7.4 | -7.6 | -7.4 | 0.452131 |
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