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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C[C@H](O)C(F)(F)F)[C@H]1CCN(c2c(F)cccc2F)C1=O
|
CNC[C@H]O)CF)F)F))))[C@H]CCNccF)cccc6F)))))))C5=O
|
[C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O]
|
c15c(F)cccc1F.C3[C@H](O)C(F)(F)F.[C@H]14CCN5C1=O.CN34
| 0.291188 | 0.123611 | 0.168142 | 0.517365 | 0.005078 | 0.015286 | 0.05 | 0 | 0.003336 | 0.01 | 0.090709 | 0.103827 | 0.213953 | 0.011882 | 0.105324 | 0.001667 | 0.359574 | 0.001249 | 0.149606 | 0.130769 | 0 | 0.076044 | -7.4 | -6.8 | -8.1 | -7.6 | -7.7 | 0.853465 |
Cc1cccc(-c2ccc(CNS(=O)(=O)[C@@H]3CCOC3)cc2)c1
|
Cccccc-ccccCNS=O)=O)[C@@H]CCOC5))))))))cc6))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][=Branch1]
|
S5(=O)(=O)[C@@H]1CCOC1.Cc1cccc7c1.c17ccc6cc1.C46.N45
| 0.275362 | 0.367315 | 0.280374 | 0.519452 | 0.000179 | 0.083626 | 0.06 | 0 | 0 | 0.04 | 0.078735 | 0.131193 | 0.149533 | 0.040175 | 0.280607 | 0.04819 | 0.362728 | 0.001193 | 0.217742 | 0.1875 | 0 | 0.133634 | -9.2 | -6.9 | -9.1 | -9.1 | -9.9 | 0.916434 |
CCN(CC)CCC[C@H](C)N(C(C)C)[C@@H]1CCCNC1
|
CCNCC))CCC[C@H]C)NCC)C))[C@@H]CCCNC6
|
[C][C][N][Branch1][Ring1][C][C][C][C][C][C@H1][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1]
|
C4CC[C@@H]5C.[C@@H]17CCCNC1.N234.N567.C6(C)C.CC2.C3C
| 0.199234 | 0.005244 | 0.008 | 0.505118 | 0.020768 | 0.000089 | 0.08 | 0 | 0 | 0.03 | 0.125943 | 0.054885 | 0.130653 | 0.000091 | 0.007718 | 0.011621 | 0.341067 | 0 | 0.076923 | 0.076336 | 0 | 0 | -5.9 | -5.3 | -6.2 | -6.1 | -5 | 0.701702 |
CCn1nc(C)c(NC(=O)[C@@H]2CCO[C@@H]2C(C)C)c1C
|
CCnncC)cNC=O)[C@@H]CCO[C@@H]5CC)C)))))))))c5C
|
[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][P][C]
|
n16nc(C)c4c1C.[C@@H]15CCO[C@@H]17.C35=O.C7(C)C.CC6.N34
| 0.20155 | 0.122106 | 0.077586 | 0.517111 | 0.001095 | 0.060917 | 0 | 0 | 0 | 0 | 0.143373 | 0.078325 | 0.17138 | 0.046594 | 0.145955 | 0.029076 | 0.35919 | 0.002286 | 0.085938 | 0.12 | 0 | 0.005022 | -7 | -6.3 | -7.2 | -7 | -7 | 0.92107 |
C=CCN1CC[C@H]2CCN(C(=O)c3[nH]nnc3-c3ccccc3)C[C@@H]21
|
C=CCNCC[C@H]CCNC=O)c[nH]nnc5-cccccc6))))))))))))C[C@@H]69
|
[C][=C][C][N][C][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1]
|
N15CC[C@H]2CCN4C[C@@H]21.c16[nH]nnc17.c17ccccc1.C=CC5.C46=O
| 0.20915 | 0.140103 | 0.107692 | 0.518322 | 0.070962 | 0.226683 | 0.08 | 0 | 0 | 0.04 | 0.073684 | 0.12011 | 0.186441 | 0.137446 | 0.353553 | 0.029022 | 0.36102 | 0.029882 | 0.18797 | 0.104167 | 0 | 0.028725 | -9.1 | -7.2 | -6.2 | -8.5 | -8.2 | 0.868825 |
CCC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(F)c[nH]1
|
CCC=O)N[C@H]C[C@H]CC[C@@H]C7)N5C=O)cccF)c[nH]5
|
[C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1]
|
[C@H]15C[C@H]2CC[C@@H](C1)N24.c16cc(F)c[nH]1.CCC3=O.C46=O.N35
| 0.190476 | 0.352089 | 0.083333 | 0.514678 | 0.013506 | 0.192908 | 0.01 | 0 | 0.000007 | 0.02 | 0.113228 | 0.091944 | 0.222793 | 0.13095 | 0.166037 | 0.01864 | 0.355514 | 0.109715 | 0.107692 | 0.090226 | 0 | 0.093781 | -7.3 | -7 | -7.9 | -8 | -7.5 | 0.892462 |
COC1(C(=O)NCCOc2ccc(C)cc2)CCCCC1
|
COCC=O)NCCOccccC)cc6)))))))))))CCCCC6
|
[C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][Ring1]
|
C148CCCCC1.c16ccc(C)cc1.C38=O.C7C5.CO4.N37.O56
| 0.275862 | 0.152099 | 0.149123 | 0.511605 | 0.000017 | 0.028178 | 0 | 0 | 0 | 0.01 | 0.081832 | 0.097518 | 0.269542 | 0.015318 | 0.13722 | 0.03776 | 0.350869 | 0.00005 | 0.150794 | 0.216667 | 0 | 0.007022 | -7.5 | -6.1 | -7.7 | -7.2 | -7.8 | 0.819881 |
CC(C)c1occc1C(=O)NCC[C@H](C)N[C@H](C)c1ncccn1
|
CCC)coccc5C=O)NCC[C@H]C)N[C@H]C)cncccn6
|
[C][C][Branch1][C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1]
|
c17occc16.c18ncccn1.C3C[C@@H]4C.CC7C.C26=O.[C@H]58C.N23.N45
| 0.307692 | 0.134595 | 0.095238 | 0.52837 | 0.015706 | 0.433423 | 0.01 | 0 | 0 | 0.01 | 0.060523 | 0.079902 | 0.194053 | 0.263068 | 0.336011 | 0.079837 | 0.376204 | 0.000767 | 0.117647 | 0.116788 | 0 | 0.00242 | -7 | -6.8 | -7.7 | -6.9 | -7 | 0.777412 |
CCOCC(=O)N1CCOC[C@H]1CNC(=O)Cn1ncnn1
|
CCOCC=O)NCCOC[C@H]6CNC=O)Cnncnn5
|
[C][C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1]
|
N12CCOC[C@H]18.n17ncnn1.C5C2=O.C3(=O)C7.CC4.O45.C68.N36
| 0.121212 | 0.136766 | 0.046875 | 0.53105 | 0.001952 | 0.47077 | 0.02 | 0 | 0.000006 | 0.01 | 0.063322 | 0.079727 | 0.141509 | 0.65117 | 0.149532 | 0.000028 | 0.380253 | 0 | 0.088235 | 0.07971 | 0 | 0.008698 | -6.5 | -6.2 | -7 | -6.6 | -6.5 | 0.622762 |
COC(=O)C1=NOC2(CCN(Cc3nc(C)cs3)CC2)C1
|
COC=O)C=NOCCCNCcncC)cs5))))))CC6)))))C5
|
[C][O][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][=N][C][Ring1][P]
|
C4(=O)C1=NOC2(CCN5CC2)C1.c16nc(C)cs1.CO4.C56
| 0.188406 | 0.363636 | 0.07377 | 0.521185 | 0.013288 | 0.160961 | 0.02 | 0 | 0.000057 | 0.01 | 0.081832 | 0.085046 | 0.175527 | 0.129082 | 0.122106 | 0.014644 | 0.365346 | 0.067412 | 0.132813 | 0.123077 | 0 | 0.075074 | -7 | -6.7 | -7.7 | -6.9 | -7.3 | 0.795797 |
CCN1C[C@@H](O)[C@H](NC(=O)c2cn(C)c(=O)n(C)c2=O)C1
|
CCNC[C@@H]O)[C@H]NC=O)ccnC)c=O)nC)c6=O)))))))))C5
|
[C][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring1]
|
c16cn(C)c(=O)n(C)c1=O.N14C[C@@H]5[C@H](O)C1.C36=O.CC4.N35
| 0.232558 | 0.126182 | 0.067227 | 0.522125 | 0.014753 | 0.516715 | 0 | 0 | 0.000014 | 0.01 | 0.125656 | 0.110423 | 0.178218 | 0.691525 | 0.144622 | 0.000019 | 0.366767 | 0 | 0.128 | 0.126984 | 0 | 0.027236 | -7.3 | -7.1 | -7 | -7.9 | -7.1 | 0.6646 |
O=C([C@@H]1CC(=O)N(c2cn[nH]c2)C1)N1C[C@H]2CCC[C@@H](C2)C1
|
O=C[C@@H]CC=O)Nccn[nH]c5)))))C5)))))NC[C@H]CCC[C@@H]C6)C8
|
[O][=C][Branch2][Ring1][Ring2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2]
|
N13C[C@H]2CCC[C@@H](C2)C1.[C@@H]14CC(=O)N5C1.c15cn[nH]c1.O=C34
| 0.14966 | 0.101641 | 0.071429 | 0.509886 | 0.00687 | 0.27386 | 0.03 | 0 | 0 | 0.04 | 0.107143 | 0.090232 | 0.180523 | 0.187584 | 0.139633 | 0.010224 | 0.348273 | 0.032826 | 0.087591 | 0.079137 | 0 | 0.045015 | -9.2 | -8 | -8.8 | -9.1 | -8.5 | 0.897818 |
O=C(NCc1cocn1)NC[C@H](O)c1ccc(Cl)c(F)c1
|
O=CNCccocn5)))))))NC[C@H]O)ccccCl)cF)c6
|
[O][=C][Branch1][#Branch2][N][C][C][=C][O][C][=N][Ring1][Branch1][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2]
|
c17ccc(Cl)c(F)c1.c16cocn1.C5[C@@H]7O.O=C23.N24.C46.N35
| 0.298039 | 0.143681 | 0.130435 | 0.542561 | 0.001686 | 0.482105 | 0.02 | 0.000007 | 0.075916 | 0.04 | 0.023256 | 0.081877 | 0.151134 | 0.504885 | 0.256074 | 0.027288 | 0.397647 | 0.11348 | 0.116279 | 0.115385 | 0 | 0.01578 | -7.6 | -7.1 | -8.1 | -7.8 | -8.4 | 0.787616 |
CCOC[C@H](O)CN1CCC[C@@H]1C(=O)NCC(=O)OC
|
CCOC[C@H]O)CNCCC[C@@H]5C=O)NCC=O)OC
|
[C][C][O][C][C@H1][Branch1][C][O][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C]
|
N16CCC[C@@H]18.C5[C@H](O)C6.C7C2=O.C38=O.CC4.O45.N37.O2C
| 0.148148 | 0.00774 | 0.032787 | 0.507616 | 0.002422 | 0.503519 | 0.01 | 0 | 0 | 0 | 0.11239 | 0.065014 | 0.215633 | 0.55327 | 0.009112 | 0.000294 | 0.344842 | 0 | 0.085271 | 0.084615 | 0 | 0.002066 | -5.8 | -4.7 | -5.9 | -5.9 | -6.1 | 0.564999 |
C=CCN(CC=C)C(=O)CN[C@H]1CCN(C(=O)[C@@H](C)OC)[C@H]1C
|
C=CCNCC=C)))C=O)CN[C@H]CCNC=O)[C@@H]C)OC))))[C@H]5C
|
[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C@H1][Ring1][O][C]
|
[C@H]18CCN3[C@H]1C.C3(=O)[C@H]4C.C2(=O)C7.C=CC5.N256.C6C=C.N78.O4C
| 0.168421 | 0.00637 | 0.031008 | 0.505447 | 0.002055 | 0.13169 | 0.01 | 0 | 0 | 0.02 | 0.115122 | 0.057779 | 0.17094 | 0.101536 | 0.008375 | 0.003516 | 0.341564 | 0.000013 | 0.097015 | 0.080292 | 0 | 0.000033 | -6.5 | -4.9 | -6.7 | -6.4 | -6.5 | 0.637745 |
Cc1nc(=NC(=O)c2cnc3n2[C@H](C)CCC3)o[nH]1
|
Ccnc=NC=O)ccncn5[C@H]C)CCC6)))))))))))o[nH]5
|
[C][C][=N][C][=Branch2][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][C][C][Ring1][#Branch1][O][NH1][Ring2][Ring1][C]
|
c14cnc2n1[C@H](C)CCC2.Cc1nc(=NC4=O)o[nH]1
| 0.219608 | 0.331918 | 0.086957 | 0.537707 | 0.006166 | 0.439607 | 0.1 | 0.000001 | 0.02175 | 0.02 | 0.113899 | 0.090709 | 0.156028 | 0.583532 | 0.325875 | 0.007499 | 0.390313 | 0.007985 | 0.094488 | 0.12 | 0 | 0.011907 | -7.2 | -7 | -7.9 | -7.5 | -7.1 | 0.83334 |
CN1C[C@@H](C(=O)N(CCO)CCNC(=O)c2ncccn2)CC1=O
|
CNC[C@@H]C=O)NCCO)))CCNC=O)cncccn6))))))))))))CC5=O
|
[C][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=O]
|
CN1C[C@@H]9CC1=O.c18ncccn1.C39=O.N356.C5CO.C6C7.C48=O.N47
| 0.206186 | 0.139045 | 0.078125 | 0.51555 | 0.001537 | 0.57502 | 0.04 | 0 | 0 | 0.02 | 0.070675 | 0.105982 | 0.182772 | 0.695789 | 0.137891 | 0.00008 | 0.35683 | 0 | 0.117647 | 0.108696 | 0 | 0.042602 | -7.4 | -6.7 | -7.4 | -7.1 | -7.3 | 0.626833 |
O=C(Nc1ccccc1-c1nn[nH]n1)c1nc2ccccc2o1
|
O=CNcccccc6-cnn[nH]n5))))))))))))cncccccc6o9
|
[O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
|
c15nc2ccccc2o1.c14ccccc16.c16nn[nH]n1.O=C35.N34
| 0.12945 | 0.147152 | 0.168067 | 0.564503 | 0.000228 | 0.463684 | 0.06 | 0.000002 | 0.015184 | 0.02 | 0 | 0.113213 | 0.041408 | 0.637996 | 0.003153 | 0.032243 | 0.430804 | 0.000563 | 0.186047 | 0.124088 | 0 | 0.00481 | -9.4 | -8.2 | -7 | -8.7 | -9.7 | 0.600516 |
CCc1nnc(CNC[C@@H]2CCCCN2C(=O)c2ccn(C)n2)n1C
|
CCcnncCNC[C@@H]CCCCN6C=O)cccnC)n5)))))))))))))))n5C
|
[C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C]
|
c18nnc9n1C.[C@@H]17CCCCN13.c16ccn(C)n1.C36=O.CC8.C49.N45.C57
| 0.228956 | 0.360237 | 0.083969 | 0.5327 | 0.004694 | 0.476829 | 0.03 | 0 | 0 | 0 | 0.098295 | 0.112456 | 0.208517 | 0.427586 | 0.416598 | 0.005813 | 0.382747 | 0.000187 | 0.147059 | 0.105634 | 0 | 0.00019 | -7.9 | -7.3 | -7.7 | -7.4 | -7.2 | 0.841076 |
COC(=O)N1CC(NC(=O)NCC(=O)N(C)C)C1
|
COC=O)NCCNC=O)NCC=O)NC)C)))))))C4
|
[C][O][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=C]
|
N13CC8C1.C7C6=O.C23=O.C45=O.N6(C)C.CO2.N48.N57
| 0.144578 | 0.006534 | 0.035088 | 0.503577 | 0.000733 | 0.412956 | 0.01 | 0 | 0.002023 | 0.01 | 0.09325 | 0.055188 | 0.10989 | 0.56041 | 0.008024 | 0.000135 | 0.338739 | 0 | 0.1 | 0.081301 | 0 | 0.002619 | -6.5 | -6.6 | -6.1 | -6.2 | -6.3 | 0.666687 |
CN(C(=O)c1cncnc1)C1CC(NC(=O)Cn2ncnn2)C1
|
CNC=O)ccncnc6)))))))CCCNC=O)Cnncnn5))))))))C4
|
[C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][=N]
|
c17cncnc1.C15CC6C1.n18ncnn1.C4(=O)C8.CN35.C37=O.N46
| 0.194444 | 0.330719 | 0.079365 | 0.530691 | 0.001836 | 0.479398 | 0.12 | 0 | 0.000296 | 0.06 | 0.068182 | 0.07263 | 0.147105 | 0.690457 | 0.352089 | 0.000151 | 0.37971 | 0 | 0.102941 | 0.086331 | 0 | 0.016054 | -7.7 | -6.9 | -7.7 | -7.2 | -7.7 | 0.741944 |
C[C@@H]1CC[C@H](C(=O)N2CCO[C@H](CNCc3nc(=O)n(C)[nH]3)C2)O1
|
C[C@@H]CC[C@H]C=O)NCCO[C@H]CNCcnc=O)nC)[nH]5))))))))C6)))))))O5
|
[C][C@@H1][C][C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][P][C][N][C][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][S][O][Ring2][Ring1][#Branch1]
|
N14CCO[C@H]8C1.c19nc(=O)n(C)[nH]1.C[C@@H]1CC[C@H]7O1.C47=O.C58.N56.C69
| 0.173333 | 0.300376 | 0.05303 | 0.528553 | 0.002663 | 0.501046 | 0.05 | 0 | 0 | 0.01 | 0.121252 | 0.103883 | 0.194896 | 0.65435 | 0.150816 | 0.000202 | 0.37648 | 0 | 0.116788 | 0.1 | 0 | 0.001573 | -8.2 | -7.3 | -8 | -7.8 | -7.3 | 0.712993 |
C#CCO[C@H](C)C(=O)N1CC[C@](O)(CNC(=O)[C@H]2[C@@H]3COC[C@@H]32)C1
|
C#CCO[C@H]C)C=O)NCC[C@]O)CNC=O)[C@H][C@@H]COC[C@@H]56)))))))))C5
|
[C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][S]
|
N14CC[C@@]%10(O)C1.[C@@H]19[C@H]2COC[C@@H]12.[C@@H]7(C)C4=O.C#CC6.C59=O.O67.C8%10.N58
| 0.130719 | 0.287588 | 0.029851 | 0.509469 | 0.002205 | 0.476692 | 0.01 | 0 | 0 | 0.01 | 0.102815 | 0.059536 | 0.169312 | 0.510604 | 0.008404 | 0.000189 | 0.347642 | 0 | 0.078014 | 0.092857 | 0 | 0.005496 | -7.5 | -6 | -7.2 | -6.8 | -7.5 | 0.607457 |
Cc1cnc2nc(-c3ccc4c(c3)CCC4=O)[nH]cc1-2
|
Cccncnc-cccccc6)CCC5=O)))))))))[nH]cc9-6
|
[C][C][=C][N][=C][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=O][NH1][C][=C][Ring2][Ring1][Ring1][Ring1][S]
|
Cc1cnc2nc5[nH]cc1-2.c15ccc2c(c1)CCC2=O
| 0.245211 | 0.134894 | 0.183486 | 0.562389 | 0.005727 | 0.102037 | 0.33 | 0 | 0.00921 | 0.07 | 0.051434 | 0.142566 | 0.1489 | 0.050196 | 0.065808 | 0.052296 | 0.427609 | 0.001647 | 0.162602 | 0.180328 | 0 | 0.053961 | -9.1 | -7 | -9.5 | -9.4 | -10 | 0.733818 |
CC[C@@H](C)[C@H](NS(C)(=O)=O)C(=O)NCC(N)=O
|
CC[C@@H]C)[C@H]NSC)=O)=O)))C=O)NCCN)=O
|
[C][C][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O]
|
CC[C@@H](C)[C@H]2C1=O.S4(C)(=O)=O.C3C(N)=O.N24.N13
| 0.17094 | 0.000043 | 0.065421 | 0.504875 | 0.00092 | 0.304071 | 0.006667 | 0 | 0.000898 | 0.02 | 0.066256 | 0.039093 | 0.088643 | 0.625086 | 0.007668 | 0.000067 | 0.3407 | 0 | 0.084746 | 0.057377 | 0 | 0.00087 | -6 | -5.5 | -6.1 | -5.8 | -5.6 | 0.521612 |
C[C@@H](NC(=O)N1CCC(OC2CCCC2)CC1)C1CCC1
|
C[C@@H]NC=O)NCCCOCCCCC5))))))CC6))))))))CCCC4
|
[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][C][C][C][C][Ring1][Ring2]
|
N14CCC5CC1.C16CCCC1.C18CCC1.C[C@@H]78.C34=O.N37.O56
| 0.109966 | 0.214013 | 0.023438 | 0.504406 | 0.004372 | 0.009716 | 0 | 0 | 0 | 0 | 0.109721 | 0.051111 | 0.181662 | 0.004289 | 0.008452 | 0.043079 | 0.339992 | 0 | 0.066176 | 0.042857 | 0 | 0.00001 | -7.8 | -5.7 | -7.9 | -7.6 | -7.8 | 0.864024 |
O=C(OCc1ccc(OCc2cccnc2)cc1)C1(O)CCC1
|
O=COCccccOCccccnc6))))))))cc6))))))))CO)CCC4
|
[O][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][O][C][C][C][Ring1][Branch1]
|
c18ccc6cc1.c19cccnc1.C17(O)CCC1.O=C37.O34.C48.O56.C59
| 0.311111 | 0.391441 | 0.151261 | 0.521986 | 0.000138 | 0.283373 | 0.02 | 0 | 0.000001 | 0.02 | 0.059131 | 0.103304 | 0.221662 | 0.159169 | 0.309839 | 0.047322 | 0.366557 | 0.03587 | 0.161538 | 0.225806 | 0 | 0.225265 | -7.3 | -7.1 | -5.8 | -7.7 | -8.7 | 0.830313 |
CCO[C@H]1C[C@H](NC(=O)C(=O)NCC(=O)N(C)C)C12CCCCC2
|
CCO[C@H]C[C@H]NC=O)C=O)NCC=O)NC)C))))))))C4CCCCC6
|
[C][C][O][C@H1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][S][C][C][C][C][C][Ring1][=Branch1]
|
[C@H]17C[C@H]9C12CCCCC2.C3(=O)C4=O.C8C5=O.N5(C)C.CC6.O67.N39.N48
| 0.132013 | 0.125935 | 0.022388 | 0.510301 | 0.001064 | 0.526088 | 0.01 | 0 | 0 | 0 | 0.110959 | 0.060692 | 0.239316 | 0.505906 | 0.009283 | 0.002867 | 0.3489 | 0.000001 | 0.10219 | 0.093525 | 0 | 0.000021 | -7.6 | -6.7 | -7.7 | -7.6 | -6.8 | 0.711435 |
CN(Cc1cc(Cl)nc(C(F)(F)F)c1)[C@]1(C)CCCNC1
|
CNCcccCl)ncCF)F)F))c6)))))))[C@]C)CCCNC6
|
[C][N][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C@][Branch1][C][C][C][C][C][N][C][Ring1][#Branch1]
|
c15cc4nc(Cl)c1.[C@@]13(C)CCCNC1.C4(F)(F)F.CN23.C25
| 0.305221 | 0.110014 | 0.163636 | 0.521672 | 0.017966 | 0.000851 | 0.08 | 0 | 0.000061 | 0.01 | 0.084941 | 0.079203 | 0.177778 | 0.000535 | 0.094986 | 0.017883 | 0.366082 | 0 | 0.11811 | 0.117188 | 0 | 0.059706 | -8.1 | -6.5 | -8.3 | -8.2 | -8.5 | 0.865611 |
Cc1cc(NC[C@H]2CCCN2C(=O)CCCC(C)C)ncn1
|
CcccNC[C@H]CCCN5C=O)CCCCC)C)))))))))))))ncn6
|
[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][=N][C][=N][Ring2][Ring1][Branch1]
|
C3(=O)CCCC(C)C.Cc1cc5ncn1.[C@H]16CCCN13.N45.C46
| 0.234432 | 0.132682 | 0.081301 | 0.525987 | 0.003301 | 0.105602 | 0.09 | 0 | 0 | 0.02 | 0.130289 | 0.086534 | 0.246154 | 0.044447 | 0.154768 | 0.059787 | 0.372603 | 0.000056 | 0.122137 | 0.104478 | 0 | 0.000232 | -7.3 | -6 | -7.5 | -7.1 | -7.4 | 0.84101 |
CC[C@@H](C)CN1C[C@@H]2[C@@H](CNC(=O)c3ncccc3O)[C@@H]2C1
|
CC[C@@H]C)CNC[C@@H][C@@H]CNC=O)cncccc6O))))))))))[C@@H]3C6
|
[C][C][C@@H1][Branch1][C][C][C][N][C][C@@H1][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][=C][C][Ring1][P]
|
N15C[C@@H]2[C@@H]8[C@@H]2C1.c17ncccc1O.CC[C@@H](C)C5.C47=O.C68.N46
| 0.306513 | 0.373288 | 0.081301 | 0.51824 | 0.025373 | 0.211438 | 0.01 | 0 | 0 | 0 | 0.10143 | 0.089434 | 0.194794 | 0.147525 | 0.150186 | 0.015302 | 0.360896 | 0.016427 | 0.122137 | 0.121212 | 0 | 0.008647 | -7.4 | -7.1 | -5.9 | -7 | -8.2 | 0.83998 |
C[C@@H]1CCN2C(=O)N([C@@H](C)c3ncnn3C)C(=O)[C@H]2C1
|
C[C@@H]CCNC=O)N[C@@H]C)cncnn5C)))))))C=O)[C@H]5C9
|
[C][C@@H1][C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C@@H1][Branch1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C@H1][Ring1][#C][C][Ring2][Ring1][Ring1]
|
C[C@@H]1CCN2C(=O)N4C(=O)[C@H]2C1.c15ncnn1C.[C@@H]45C
| 0.164794 | 0.286299 | 0.076923 | 0.512823 | 0.001772 | 0.267701 | 0.02 | 0 | 0.000096 | 0 | 0.180991 | 0.124846 | 0.167521 | 0.233083 | 0.135235 | 0.004919 | 0.352711 | 0.004765 | 0.129032 | 0.110236 | 0 | 0.035133 | -7.5 | -5.5 | -7.8 | -7.3 | -6.8 | 0.7542 |
Cc1c(C(=O)NC[C@H](C)NC(=O)c2cnn(C)c2N)nnn1C
|
CccC=O)NC[C@H]C)NC=O)ccnnC)c5N))))))))))))nnn5C
|
[C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][=N][N][Ring2][Ring1][Branch1][C]
|
Cc1c7nnn1C.c18cnn(C)c1N.C5[C@@H]6C.C37=O.C48=O.N35.N46
| 0.217391 | 0.137325 | 0.099174 | 0.538271 | 0.003604 | 0.380313 | 0.04 | 0 | 0.000001 | 0 | 0.05814 | 0.084549 | 0.097996 | 0.669615 | 0.342997 | 0.000171 | 0.391166 | 0 | 0.105263 | 0.096296 | 0 | 0.010906 | -7.5 | -7.5 | -7.8 | -7.7 | -7.7 | 0.646163 |
Cc1c[nH]c(C(=O)N(C)[C@@H](C)CNC(=O)Cn2ncnn2)n1
|
Ccc[nH]cC=O)NC)[C@@H]C)CNC=O)Cnncnn5))))))))))))n5
|
[C][C][=C][NH1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][=N][Ring2][Ring1][Branch1]
|
Cc1c[nH]c7n1.n18ncnn1.[C@H]5(C)C6.C4(=O)C8.C37=O.N35C.N46
| 0.18638 | 0.137891 | 0.081967 | 0.543283 | 0.001165 | 0.410169 | 0.13 | 0 | 0.000054 | 0.05 | 0.058824 | 0.069167 | 0.119216 | 0.662215 | 0.358057 | 0.000179 | 0.398738 | 0 | 0.106061 | 0.097015 | 0 | 0.008538 | -6.9 | -6 | -7.3 | -6.3 | -6.8 | 0.704332 |
Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C(=O)N[C@H](C)CCN(C)C
|
Ccccco5)CCC)C)C[C@H]6NC=O)C=O)N[C@H]C)CCNC)C
|
[C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][C][C][C]
|
Cc1cc2c(o1)CC(C)(C)C[C@H]2N3.C3(=O)C4=O.[C@@H]5(C)CC6.N6(C)C.N45
| 0.222222 | 0.139045 | 0.069767 | 0.529378 | 0.009237 | 0.331969 | 0.01 | 0 | 0 | 0 | 0.108465 | 0.07392 | 0.172414 | 0.263971 | 0.142479 | 0.029222 | 0.377727 | 0.000526 | 0.125926 | 0.141791 | 0 | 0.000001 | -7.4 | -6.2 | -7.8 | -7.5 | -8 | 0.799178 |
Cc1nc(CN2CCN(C(=O)[C@@H]3[C@H](C)[C@H]3C3CC3)CC2)cs1
|
CcncCNCCNC=O)[C@@H][C@H]C)[C@H]3CCC3)))))))CC6)))))))cs5
|
[C][C][=N][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1]
|
N15CCN4CC1.[C@@H]16[C@H](C)[C@H]1C1CC1.Cc1nc7cs1.C46=O.C57
| 0.200717 | 0.107844 | 0.064 | 0.517177 | 0.022297 | 0.004396 | 0.02 | 0 | 0 | 0.01 | 0.122847 | 0.088048 | 0.187654 | 0.003374 | 0.145544 | 0.014811 | 0.359289 | 0.000007 | 0.166667 | 0.088235 | 0 | 0.006233 | -7.9 | -6.6 | -7.7 | -8.2 | -7.4 | 0.854847 |
CC(C)OCCOC(=O)c1cc(F)c(N)cc1F
|
CCC)OCCOC=O)cccF)cN)cc6F
|
[C][C][Branch1][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][=C][Ring1][Branch2][F]
|
c16cc(F)c(N)cc1F.CC3C.C4C5.C26=O.O34.O25
| 0.32 | 0.007754 | 0.11215 | 0.53163 | 0.001213 | 0.112409 | 0.07 | 0.000004 | 0.052998 | 0.04 | 0.061686 | 0.067604 | 0.152275 | 0.089891 | 0.117406 | 0.019829 | 0.38113 | 0.034635 | 0.099174 | 0.098361 | 0 | 0.008914 | -6.7 | -6.5 | -5 | -6.6 | -7.5 | 0.499629 |
Cc1nc(-c2cccc(CC(=O)O)c2)cnc1C#N
|
Ccnc-cccccCC=O)O)))c6))))))cnc6C#N
|
[C][C][=N][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][=C][N][=C][Ring1][S][C][#N]
|
Cc1nc4cnc1C#N.c14cccc3c1.C3C(=O)O
| 0.222222 | 0.14748 | 0.169811 | 0.525995 | 0.000696 | 0.511295 | 0.05 | 0.000133 | 0.110457 | 0.07 | 0.030812 | 0.102761 | 0.145004 | 0.519642 | 0.2446 | 0.023108 | 0.372615 | 0.05884 | 0.140496 | 0.139344 | 0 | 0.006093 | -8.1 | -6.6 | -8.3 | -8 | -8.5 | 0.902852 |
O=C(NC1CCNCC1)N1CCN(c2ccccc2O)CC1
|
O=CNCCCNCC6)))))))NCCNcccccc6O)))))))CC6
|
[O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N]
|
N14CCN5CC1.c15ccccc1O.C16CCNCC1.O=C34.N36
| 0.356589 | 0.370266 | 0.08 | 0.516887 | 0.019677 | 0.272187 | 0.04 | 0 | 0 | 0.01 | 0.081395 | 0.113677 | 0.171938 | 0.200179 | 0.125134 | 0.005627 | 0.358852 | 0.001442 | 0.18254 | 0.111111 | 0 | 0.012819 | -8.5 | -6.1 | -8.1 | -7.5 | -8.1 | 0.761679 |
O=C1CC[C@@H](C(=O)N[C@@H]2CCN(C[C@@H](O)Cn3cccn3)C2)N1
|
O=CCC[C@@H]C=O)N[C@@H]CCNC[C@@H]O)Cncccn5))))))))C5)))))))N5
|
[O][=C][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=C][N][Ring2][Ring1][=Branch1]
|
O=C1CC[C@@H]7N1.[C@@H]16CCN5C1.C5[C@@H](O)C8.n18cccn1.C47=O.N46
| 0.176871 | 0.316228 | 0.062016 | 0.515506 | 0.025646 | 0.568463 | 0.03 | 0 | 0 | 0 | 0.098097 | 0.09588 | 0.171838 | 0.689031 | 0.147619 | 0.000122 | 0.356765 | 0 | 0.126866 | 0.109489 | 0 | 0.014047 | -7.5 | -6.7 | -7.9 | -7.1 | -7.2 | 0.60558 |
COC(=O)[C@@H]1CN(C(=O)C[C@@H]2CCCC(=O)N2)C[C@H](C)O1
|
COC=O)[C@@H]CNC=O)C[C@@H]CCCC=O)N6))))))))C[C@H]C)O6
|
[C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C@H1][Branch1][C][C][O][Ring1][P]
|
[C@@H]15CN4C[C@H](C)O1.[C@@H]16CCCC(=O)N1.C4(=O)C6.C35=O.CO3
| 0.112281 | 0.130065 | 0.040323 | 0.509686 | 0.000701 | 0.457179 | 0.02 | 0 | 0 | 0 | 0.12987 | 0.082144 | 0.213198 | 0.465986 | 0.008305 | 0.001003 | 0.347969 | 0 | 0.083333 | 0.107692 | 0 | 0.012491 | -7.6 | -6.3 | -5 | -7.5 | -7 | 0.731528 |
CCCCCC(=O)N1CC[C@@H]2C[C@]21C(=O)NCCn1ccnn1
|
CCCCCC=O)NCC[C@@H]C[C@]36C=O)NCCnccnn5
|
[C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=N][Ring1][Branch1]
|
CCCCCC3=O.N13CC[C@@H]2C[C@]216.n17ccnn1.C46=O.C5C7.N45
| 0.132013 | 0.342327 | 0.053846 | 0.525431 | 0.002021 | 0.449186 | 0.03 | 0 | 0 | 0 | 0.083995 | 0.078394 | 0.188235 | 0.400607 | 0.147619 | 0.006074 | 0.371763 | 0.00125 | 0.10219 | 0.078014 | 0 | 0.003663 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.724001 |
Cn1cc([C@@H]2OCCC[C@@H]2C(=O)NCC[C@H]2CCOC2)cn1
|
Cncc[C@@H]OCCC[C@@H]6C=O)NCC[C@H]CCOC5)))))))))))))))cn5
|
[C][N][C][=C][Branch2][Ring1][#Branch1][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1]
|
[C@@H]17OCCC[C@@H]15.Cn1cc7cn1.[C@H]16CCOC1.C35=O.C4C6.N34
| 0.14966 | 0.276289 | 0.054688 | 0.520709 | 0.006231 | 0.198705 | 0.03 | 0 | 0 | 0.02 | 0.100419 | 0.08165 | 0.243943 | 0.149335 | 0.148886 | 0.010178 | 0.364628 | 0.006965 | 0.095588 | 0.079137 | 0 | 0.005049 | -7.6 | -6.4 | -7.3 | -7 | -7.3 | 0.893557 |
CC[C@@H](CNC(=O)C(C)(F)F)NC(=O)[C@@H](C)c1ccc(Cl)cc1
|
CC[C@@H]CNC=O)CC)F)F)))))NC=O)[C@@H]C)ccccCl)cc6
|
[C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
c16ccc(Cl)cc1.C2(=O)C(C)(F)F.CC[C@H]4C5.C3(=O)[C@H]6C.N25.N34
| 0.329412 | 0.007976 | 0.157895 | 0.515628 | 0.001278 | 0.09995 | 0 | 0 | 0 | 0.02 | 0.058824 | 0.082144 | 0.202692 | 0.044365 | 0.136627 | 0.058263 | 0.356948 | 0.000916 | 0.131783 | 0.130769 | 0 | 0.09288 | -7.5 | -6.8 | -7.7 | -7.9 | -8.2 | 0.796648 |
CCOc1nc2ccc(C(=O)NC[C@@H](CO)[C@@H]3CCOC3)cc2[nH]1
|
CCOcnccccC=O)NC[C@@H]CO))[C@@H]CCOC5)))))))))cc6[nH]9
|
[C][C][O][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1]
|
c16nc2ccc8cc2[nH]1.C7[C@H]9CO.[C@@H]19CCOC1.C48=O.CC5.O56.N47
| 0.301075 | 0.409878 | 0.102362 | 0.535053 | 0.001804 | 0.58823 | 0.04 | 0 | 0 | 0.01 | 0.088889 | 0.133173 | 0.253365 | 0.701597 | 0.384111 | 0.012311 | 0.386302 | 0.002449 | 0.124088 | 0.156716 | 0 | 0.026931 | -7.6 | -6.8 | -8.4 | -7.2 | -8.6 | 0.710351 |
Cc1cc(C)cc([C@@H](C)NC(=O)C(=O)Nc2ccc(F)cn2)c1
|
CcccC)cc[C@@H]C)NC=O)C=O)NccccF)cn6)))))))))))c6
|
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1]
|
Cc1cc7cc(C)c1.c16ccc(F)cn1.C3(=O)C4=O.[C@H]57C.N35.N46
| 0.284644 | 0.15454 | 0.185841 | 0.534333 | 0.000196 | 0.253748 | 0 | 0 | 0.000012 | 0.05 | 0.057471 | 0.098844 | 0.084982 | 0.18262 | 0.313625 | 0.049817 | 0.385214 | 0.081229 | 0.147287 | 0.137405 | 0 | 0.354801 | -9.1 | -7.6 | -9.5 | -8.7 | -9.2 | 0.855478 |
CC(C)n1cnc(C(=O)N2CC[C@H]([C@@H](C)NCC3CCC3)C2)c1
|
CCC)ncncC=O)NCC[C@H][C@@H]C)NCCCCC4)))))))C5))))))c5
|
[C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][C@@H1][Branch1][C][C][N][C][C][C][C][C][Ring1][Ring2][C][Ring1][=N][=C][Ring2][Ring1][Ring2]
|
n18cnc7c1.N14CC[C@H]9C1.C1%10CCC1.CC8C.C47=O.[C@H]59C.N56.C6%10
| 0.229391 | 0.290887 | 0.054688 | 0.515695 | 0.006575 | 0.039115 | 0.01 | 0 | 0 | 0 | 0.139923 | 0.07873 | 0.216303 | 0.020266 | 0.162322 | 0.032637 | 0.357051 | 0.000012 | 0.11194 | 0.079137 | 0 | 0.00001 | -7.5 | -6.1 | -7.7 | -7 | -6.9 | 0.877185 |
COCc1nocc1C(=O)N1CC[C@H](N(C)Cc2ccn(C)n2)C1
|
COCcnocc5C=O)NCC[C@H]NC)CcccnC)n5)))))))C5
|
[C][O][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][N][Branch1][C][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=C]
|
c18nocc17.N13CC[C@H]6C1.c19ccn(C)n1.C37=O.N56C.CO4.C48.C59
| 0.219931 | 0.388322 | 0.094488 | 0.530524 | 0.00349 | 0.390602 | 0.02 | 0 | 0 | 0.01 | 0.101646 | 0.117141 | 0.252167 | 0.376388 | 0.347804 | 0.005628 | 0.379459 | 0.001615 | 0.167939 | 0.132353 | 0 | 0.020037 | -7.1 | -6 | -7.1 | -7 | -6.8 | 0.781682 |
CC[C@@H](CO)NC(=O)CN1C(=O)NC2(CCCC2)C1=O
|
CC[C@@H]CO))NC=O)CNC=O)NCCCCC5))))C5=O
|
[C][C][C@@H1][Branch1][Ring1][C][O][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]
|
N15C(=O)NC2(CCCC2)C1=O.CC[C@H]4CO.C3(=O)C5.N34
| 0.148148 | 0.116334 | 0.05 | 0.507685 | 0.000445 | 0.485183 | 0 | 0 | 0.000004 | 0 | 0.096077 | 0.087357 | 0.152284 | 0.610326 | 0.007956 | 0.000815 | 0.344946 | 0 | 0.09375 | 0.119048 | 0 | 0.017316 | -6.7 | -6 | -7 | -6.7 | -6 | 0.605239 |
CC(=O)N[C@@H]1CC(=O)N(C2CN(C(=O)C[C@@H]3CCN(C)C3=O)C2)C1
|
CC=O)N[C@@H]CC=O)NCCNC=O)C[C@@H]CCNC)C5=O))))))))C4))))C5
|
[C][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][=C][C][Ring2][Ring1][Ring2]
|
[C@@H]16CC(=O)N8C1.[C@@H]17CCN(C)C1=O.C18CN5C1.C5(=O)C7.CC4=O.N46
| 0.118812 | 0.303822 | 0.046154 | 0.506917 | 0.001655 | 0.502853 | 0.03 | 0 | 0 | 0 | 0.118459 | 0.107218 | 0.145509 | 0.531035 | 0.007827 | 0.000141 | 0.343786 | 0 | 0.111111 | 0.086331 | 0 | 0.006705 | -7.6 | -6.4 | -8.4 | -7.8 | -7.8 | 0.698428 |
C[C@@H]1CCCC[C@@H]1CC(=O)N[C@H](CO)C[C@H]1CCCO1
|
C[C@@H]CCCC[C@@H]6CC=O)N[C@H]CO))C[C@H]CCCO5
|
[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C@H1][C][C][C][O][Ring1][Branch1]
|
C[C@@H]1CCCC[C@@H]15.[C@H]3(C4)CO.[C@H]14CCCO1.C5C2=O.N23
| 0.144928 | 0.092697 | 0.015873 | 0.50567 | 0.001243 | 0.097196 | 0.01 | 0 | 0 | 0 | 0.11987 | 0.048908 | 0.241441 | 0.05861 | 0.008799 | 0.023573 | 0.341902 | 0.000624 | 0.059701 | 0.067164 | 0 | 0.000034 | -6.7 | -5.7 | -7.3 | -6.9 | -7.2 | 0.785803 |
CSc1cncc(NCc2nnn(C(C)(C)C)n2)c1
|
CSccnccNCcnnnCC)C)C))n5)))))))c6
|
[C][S][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][N][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][=C][Ring1][P]
|
c17cncc4c1.c16nnn5n1.C5(C)(C)C.CS7.N34.C36
| 0.279835 | 0.106198 | 0.107143 | 0.543017 | 0.004368 | 0.173281 | 0.05 | 0 | 0.000431 | 0.02 | 0.04413 | 0.072951 | 0.095973 | 0.172979 | 0.225494 | 0.020644 | 0.398337 | 0.127937 | 0.095238 | 0.085938 | 0 | 0.012872 | -7.3 | -6.7 | -6.6 | -6.4 | -7.1 | 0.864344 |
CN(CCNC(=O)[C@@H]1CCCc2cccnc21)C(=O)c1ccn(C)n1
|
CNCCNC=O)[C@@H]CCCccccnc6%10))))))))))))))C=O)cccnC)n5
|
[C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1]
|
C3(=O)[C@@H]1CCCc2cccnc21.c17ccn(C)n1.CN45.C5C6.C47=O.N36
| 0.261168 | 0.406638 | 0.126984 | 0.536881 | 0.003218 | 0.497795 | 0.07 | 0 | 0 | 0.05 | 0.08628 | 0.115892 | 0.226757 | 0.451249 | 0.381 | 0.008204 | 0.389065 | 0.006447 | 0.181818 | 0.137681 | 0 | 0.031479 | -8.3 | -7.3 | -8.5 | -9 | -8.5 | 0.8838 |
Cc1ncsc1CN(C)C(=O)CNC(=O)c1ccco1
|
Ccncsc5CNC)C=O)CNC=O)cccco5
|
[C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]
|
Cc1ncsc17.c16ccco1.C2(=O)C5.N24C.C36=O.C47.N35
| 0.289157 | 0.154768 | 0.114035 | 0.52902 | 0.000769 | 0.314967 | 0 | 0 | 0.017206 | 0.03 | 0.034496 | 0.081029 | 0.12827 | 0.333334 | 0.307941 | 0.010647 | 0.377185 | 0.072958 | 0.146341 | 0.136 | 0 | 0.034315 | -7.1 | -6.2 | -6.8 | -6.6 | -6.6 | 0.904642 |
O=C1CC[C@H](N2CC[C@@H]3CN(C(=O)Cn4ccnc4)C[C@@H]3C2)C(=O)N1
|
O=CCC[C@H]NCC[C@@H]CNC=O)Cnccnc5)))))))C[C@@H]5C9)))))))))C=O)N6
|
[O][=C][C][C][C@H1][Branch2][Ring1][N][N][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@H1][Ring1][=N][C][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2]
|
N16CC[C@@H]2CN5C[C@@H]2C1.O=C1CC[C@H]6C(=O)N1.n17ccnc1.C5(=O)C7
| 0.124611 | 0.113739 | 0.067164 | 0.51654 | 0.007774 | 0.571567 | 0.05 | 0 | 0 | 0.02 | 0.086022 | 0.103119 | 0.186725 | 0.574342 | 0.1396 | 0.000549 | 0.358327 | 0 | 0.105634 | 0.120567 | 0 | 0.0177 | -8.4 | -8.2 | -8.4 | -7.2 | -8 | 0.744286 |
COc1cc(C(=O)NCCCS(C)(=O)=O)ncn1
|
COcccC=O)NCCCSC)=O)=O)))))))ncn6
|
[C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=N][Ring1][S]
|
c13cc5ncn1.C4CCS(C)(=O)=O.C25=O.CO3.N24
| 0.213992 | 0.006733 | 0.111111 | 0.272624 | 0.000522 | 0.42924 | 0.01 | 0.000014 | 0.056416 | 0 | 0.037716 | 0.077803 | 0.182336 | 0.683142 | 0.122626 | 0.000667 | 0.367521 | 0 | 0.116667 | 0.08871 | 0 | 0.001963 | -5.9 | -6.3 | -6.4 | -6.1 | -6.2 | 0.711299 |
COc1cc(/C=C\C(=O)N2CC(CF)C2)ccc1OCC(C)C
|
COccc/C=C\C=O)NCCCF))C4)))))))ccc6OCCC)C
|
[C][O][C][=C][C][Branch1][P][/C][=C][\C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][Branch1][C][C][C]
|
c15cc(C=7)ccc16.N13CC8C1.C=7C3=O.C4C(C)C.CO5.C8F.O46
| 0.30303 | 0.150186 | 0.107438 | 0.518662 | 0.000598 | 0.007464 | 0 | 0 | 0 | 0.01 | 0.101622 | 0.106549 | 0.234905 | 0.0037 | 0.13061 | 0.045974 | 0.361534 | 0 | 0.147287 | 0.146154 | 0 | 0.015407 | -6.9 | -6.2 | -7.3 | -7.3 | -7.1 | 0.724167 |
COCCC(=O)NC[C@H]1COCCN1Cc1nc(O)n[nH]1
|
COCCC=O)NC[C@H]COCCN6CcncO)n[nH]5
|
[C][O][C][C][C][=Branch1][C][=O][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1]
|
[C@H]16COCCN15.c17nc(O)n[nH]1.C3CC2=O.CO3.N24.C46.C57
| 0.156028 | 0.128995 | 0.048 | 0.530397 | 0.006636 | 0.488632 | 0.06 | 0 | 0.000003 | 0.05 | 0.078556 | 0.079046 | 0.185654 | 0.704512 | 0.132289 | 0.000158 | 0.379266 | 0 | 0.08209 | 0.106061 | 0 | 0.007569 | -6.5 | -6.2 | -7.4 | -7 | -5.7 | 0.583306 |
CC[C@H](C)CCC(=O)NCCNCc1cccc2nsnc12
|
CC[C@H]C)CCC=O)NCCNCcccccnsnc95
|
[C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1]
|
c17cccc2nsnc12.CC[C@H](C)CCC3=O.C4C5.N34.N56.C67
| 0.360784 | 0.145777 | 0.089431 | 0.540984 | 0.012347 | 0.212727 | 0 | 0 | 0 | 0 | 0.045455 | 0.078833 | 0.207254 | 0.129503 | 0.327777 | 0.050213 | 0.395264 | 0.008768 | 0.112782 | 0.103704 | 0 | 0.015208 | -7.1 | -5.6 | -5.5 | -6.9 | -7 | 0.697244 |
CC(C)N1CC[C@H](NCCNC(=O)C(=O)N2CC[C@H](C)C2)C1=O
|
CCC)NCC[C@H]NCCNC=O)C=O)NCC[C@H]C)C5)))))))))))C5=O
|
[C][C][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O]
|
N18CC[C@H]7C1=O.N14CC[C@H](C)C1.C3(=O)C4=O.CC8C.C5C6.N57.N36
| 0.182456 | 0.1177 | 0.03876 | 0.506592 | 0.001933 | 0.436566 | 0 | 0 | 0 | 0 | 0.16265 | 0.088679 | 0.150943 | 0.404583 | 0.008772 | 0.000579 | 0.343294 | 0 | 0.121212 | 0.087591 | 0 | 0.000101 | -7.5 | -6.4 | -7.4 | -7.6 | -7.1 | 0.531064 |
C/C=C(/C)C(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
|
C/C=C/C)C=O)NS=O)=O)ccccSC)=O)=O))cc6
|
[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
|
S3(=O)(=O)c1ccc(S(C)(=O)=O)cc1.C=4(C)C2=O.CC=4.N23
| 0.391111 | 0.006892 | 0.182692 | 0.261262 | 0.000235 | 0.440156 | 0 | 0 | 0.016163 | 0 | 0.050303 | 0.097745 | 0.081103 | 0.692896 | 0.109438 | 0.004849 | 0.350352 | 0.000233 | 0.181034 | 0.121951 | 0 | 0.009019 | -7.4 | -6 | -7.6 | -7.1 | -8.3 | 0.830726 |
Cc1ccc(S(=O)(=O)NCCN[C@@H]2CCCCC2(C)C)cc1
|
CccccS=O)=O)NCCN[C@@H]CCCCC6C)C))))))))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1]
|
Cc1ccc(S5(=O)=O)cc1.[C@@H]16CCCCC1(C)C.C3C4.N35.N46
| 0.390244 | 0.137891 | 0.222222 | 0.512894 | 0.001487 | 0.103434 | 0.02 | 0 | 0 | 0.02 | 0.134059 | 0.118408 | 0.216126 | 0.050876 | 0.141443 | 0.046677 | 0.352817 | 0.000169 | 0.216667 | 0.195122 | 0 | 0.000226 | -7.8 | -6.1 | -8.2 | -7.8 | -7.8 | 0.791201 |
CC[C@@H](C)CCNC(=O)Nc1cccc(C(=O)NC)c1
|
CC[C@@H]C)CCNC=O)NcccccC=O)NC)))c6
|
[C][C][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2]
|
c16cccc7c1.CC[C@@H](C)CC5.C23=O.C47=O.N25.N36.N4C
| 0.333333 | 0.008191 | 0.105263 | 0.521139 | 0.000871 | 0.2891 | 0.03 | 0 | 0 | 0 | 0.063291 | 0.090097 | 0.180851 | 0.168359 | 0.145284 | 0.046929 | 0.365276 | 0.026689 | 0.138211 | 0.119048 | 0 | 0.029679 | -7.3 | -6.2 | -7.9 | -7.3 | -7.3 | 0.747709 |
CC(C)(C)C(=O)NCCC1(CNCc2nc(O)n[nH]2)CC1
|
CCC)C)C=O)NCCCCNCcncO)n[nH]5))))))))CC3
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][C][Ring1][N]
|
CC(C)(C)C3=O.c17nc(O)n[nH]1.C189CC1.C4C8.N34.C59.N56.C67
| 0.266667 | 0.120583 | 0.04918 | 0.526528 | 0.004082 | 0.498571 | 0.12 | 0 | 0 | 0 | 0.093628 | 0.060637 | 0.126984 | 0.648904 | 0.123688 | 0.005615 | 0.37342 | 0.00004 | 0.075758 | 0.117188 | 0 | 0.00209 | -7.2 | -6.6 | -5.6 | -7.6 | -7.5 | 0.599111 |
CNC(=O)NCC(=O)N1CC(NC(=O)CCc2cnccn2)C1
|
CNC=O)NCC=O)NCCNC=O)CCccnccn6))))))))))C4
|
[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][#C]
|
c19cnccn1.N15CC8C1.C6(=O)CC9.C7C5=O.C34=O.CN3.N47.N68
| 0.14966 | 0.12693 | 0.071429 | 0.51589 | 0.003971 | 0.507074 | 0.06 | 0 | 0.000002 | 0 | 0.055674 | 0.07726 | 0.147791 | 0.69167 | 0.144294 | 0.000107 | 0.357345 | 0 | 0.087591 | 0.086957 | 0 | 0.038232 | -7.5 | -6.1 | -7.9 | -7.1 | -7.6 | 0.600085 |
COC(=O)c1cn(C)nc1NC(=O)NCC1(C#N)CCOCC1
|
COC=O)ccnC)nc5NC=O)NCCC#N))CCOCC6
|
[C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][#N][C][C][O][C][C][Ring1][Branch2]
|
C18(C#N)CCOCC1.c17cn(C)nc16.C27=O.C34=O.CO2.N36.N45.C58
| 0.14966 | 0.136213 | 0.071429 | 0.548481 | 0.002192 | 0.47076 | 0.01 | 0 | 0.000012 | 0 | 0.078023 | 0.081384 | 0.173516 | 0.68372 | 0.134894 | 0.00402 | 0.406593 | 0 | 0.103704 | 0.102941 | 0 | 0.05418 | -7.5 | -6.9 | -7.3 | -7.4 | -7.2 | 0.786 |
CNS(=O)(=O)CC(=O)NCC[C@H](C)NC(=O)COC
|
CNS=O)=O)CC=O)NCC[C@H]C)NC=O)COC
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C]
|
S6(=O)(=O)CC1=O.C4C[C@@H]5C.C2(=O)C3.CN6.N14.N25.O3C
| 0.122605 | 0.000045 | 0.052174 | 0.507992 | 0.001281 | 0.385744 | 0.01 | 0 | 0.000013 | 0.01 | 0.06003 | 0.038086 | 0.105541 | 0.637765 | 0.007657 | 0.000032 | 0.345411 | 0 | 0.08 | 0.0625 | 0 | 0.001157 | -5.7 | -4.7 | -5.7 | -5.1 | -6 | 0.46396 |
CC1(C)[C@H](O)C[C@H]1NC(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1=O
|
CCC)[C@H]O)C[C@H]4NC=O)N[C@@H]CCNccccF)cc6))))))C5=O
|
[C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O]
|
CC1(C)[C@H]5C[C@H]1O.[C@@H]16CCN7C1=O.c17ccc(F)cc1.C34=O.N35.N46
| 0.329588 | 0.354943 | 0.161017 | 0.515083 | 0.008213 | 0.523702 | 0.03 | 0 | 0 | 0 | 0.151397 | 0.115728 | 0.201835 | 0.434065 | 0.138465 | 0.013261 | 0.356125 | 0.037413 | 0.152672 | 0.169231 | 0 | 0.060891 | -9 | -7.2 | -9.2 | -8.6 | -8.4 | 0.780664 |
COCCN(CCNC(=O)C[C@H]1C=CCC1)C(=O)OC(C)(C)C
|
COCCNCCNC=O)C[C@H]C=CCC5))))))))))C=O)OCC)C)C
|
[C][O][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
|
[C@H]1%10C=CCC1.C3(=O)C%10.C6(C)(C)C.C5C7.N478.C8C9.C24=O.CO5.N39.O26
| 0.136054 | 0.007477 | 0.046875 | 0.507229 | 0.000801 | 0.224196 | 0 | 0 | 0 | 0 | 0.088561 | 0.059792 | 0.18239 | 0.139028 | 0.007215 | 0.032386 | 0.344258 | 0.00076 | 0.088235 | 0.103704 | 0 | 0.000006 | -6.2 | -5.5 | -6.6 | -6.4 | -6.3 | 0.695292 |
COCC1CN(C(=O)N[C@H](C)CS(C)(=O)=O)C1
|
COCCCNC=O)N[C@H]C)CSC)=O)=O))))))C4
|
[C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C]
|
[C@@H]5(C)CS(C)(=O)=O.C16CN2C1.C23=O.CO4.C46.N35
| 0.15 | 0.006077 | 0.064815 | 0.25859 | 0.000345 | 0.278802 | 0.02 | 0 | 0.000203 | 0 | 0.114252 | 0.066979 | 0.097378 | 0.308507 | 0.00789 | 0.000652 | 0.346314 | 0 | 0.112069 | 0.092437 | 0 | 0.001856 | -6.1 | -5.6 | -5.6 | -5.7 | -6.4 | 0.739966 |
O=C(CN1CCCC1)N[C@@H]1C[C@@H](NC(=O)c2ccoc2)C12CCC2
|
O=CCNCCCC5))))))N[C@@H]C[C@@H]NC=O)cccoc5)))))))C4CCC4
|
[O][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][C@@H1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][N][C][C][C][Ring1][Ring2]
|
[C@@H]16C[C@@H]7C12CCC2.N15CCCC1.c18ccoc1.O=C3C5.C48=O.N36.N47
| 0.171617 | 0.115014 | 0.060606 | 0.515498 | 0.22355 | 0.387507 | 0.01 | 0 | 0 | 0 | 0.076139 | 0.079845 | 0.211982 | 0.301639 | 0.145777 | 0.013601 | 0.356752 | 0.0157 | 0.115942 | 0.099291 | 0 | 0.004706 | -8.4 | -7.2 | -8.1 | -7.4 | -7.9 | 0.858041 |
COC(=O)c1sc(C)cc1OCC(=O)NCc1ccc(C)cc1
|
COC=O)cscC)cc5OCC=O)NCccccC)cc6
|
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
|
c17sc(C)cc15.c18ccc(C)cc1.C4C3=O.C27=O.CO2.O45.N36.C68
| 0.281481 | 0.187196 | 0.205357 | 0.528281 | 0.000043 | 0.172044 | 0.01 | 0 | 0.000002 | 0 | 0.043519 | 0.113366 | 0.174188 | 0.102572 | 0.326431 | 0.055453 | 0.376068 | 0.00923 | 0.18254 | 0.229508 | 0 | 0.19008 | -8.2 | -6.3 | -5.8 | -7.4 | -8.2 | 0.825753 |
CC[C@@H]1C(=O)NCCCN1C(=O)Cc1ccc(Cl)cc1
|
CC[C@@H]C=O)NCCCN7C=O)CccccCl)cc6
|
[C][C][C@@H1][C][=Branch1][C][=O][N][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
[C@@H]13C(=O)NCCCN12.c14ccc(Cl)cc1.C2(=O)C4.CC3
| 0.308943 | 0.159296 | 0.133929 | 0.504916 | 0.001356 | 0.036718 | 0 | 0 | 0.000051 | 0.01 | 0.080582 | 0.13126 | 0.240143 | 0.024912 | 0.129488 | 0.015389 | 0.340761 | 0.004293 | 0.175 | 0.213675 | 0 | 0.134581 | -7.8 | -5.8 | -8.1 | -8 | -8.2 | 0.926949 |
Cc1cccc(OC[C@H](O)COC2CCOCC2)c1
|
CcccccOC[C@H]O)COCCCOCC6)))))))))))c6
|
[C][C][=C][C][=C][C][Branch1][P][O][C][C@H1][Branch1][C][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C]
|
Cc1cccc6c1.C15CCOCC1.C3[C@H](O)C4.O36.O45
| 0.333333 | 0.136627 | 0.105263 | 0.511997 | 0.000265 | 0.031088 | 0.01 | 0 | 0 | 0.02 | 0.104447 | 0.100262 | 0.272904 | 0.021261 | 0.124778 | 0.013895 | 0.351462 | 0.001019 | 0.138211 | 0.165289 | 0 | 0.023425 | -7 | -5.7 | -7 | -6.8 | -7.9 | 0.854431 |
CN1CC[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)[C@H]1c1ccccc1
|
CNCC[C@H]C=O)N[C@@H]C[C@H]CC[C@H]6C5)))))))))[C@H]5cccccc6
|
[C][N][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CN1CC[C@H]6[C@H]17.[C@@H]15C[C@H]2CC[C@H]1C2.c17ccccc1.C46=O.N45
| 0.263736 | 0.131617 | 0.08871 | 0.508572 | 0.024948 | 0.002461 | 0 | 0 | 0 | 0 | 0.106487 | 0.105363 | 0.267335 | 0.001459 | 0.144294 | 0.026158 | 0.346286 | 0 | 0.164063 | 0.086957 | 0 | 0.002981 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.9302 |
CC[C@@H]1C[C@H]1C(=O)N1CCCCC[C@@H](NCc2ccn(C)c(=O)c2)C1
|
CC[C@@H]C[C@H]3C=O)NCCCCC[C@@H]NCcccnC)c=O)c6))))))))C8
|
[C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][P][N][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring2][Ring1][C]
|
N13CCCCC[C@@H]5C1.c18ccn(C)c(=O)c1.[C@@H]17C[C@H]16.C36=O.CC7.N45.C48
| 0.244898 | 0.348155 | 0.083969 | 0.515044 | 0.002451 | 0.076072 | 0.03 | 0 | 0 | 0.02 | 0.111111 | 0.116136 | 0.259427 | 0.040481 | 0.165909 | 0.026342 | 0.356066 | 0.00003 | 0.155556 | 0.121429 | 0 | 0.000001 | -9 | -6.8 | -8.8 | -8.3 | -8.2 | 0.890777 |
Cc1ccc(C(=O)NC[C@@H]2COCCN2C(=O)C(N)=O)cn1
|
CccccC=O)NC[C@@H]COCCN6C=O)CN)=O))))))))))))cn6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][Branch1]
|
Cc1ccc6cn1.[C@@H]17COCCN14.C4(=O)C(N)=O.C36=O.N35.C57
| 0.237037 | 0.142479 | 0.118644 | 0.530297 | 0.000145 | 0.540093 | 0.05 | 0 | 0.000114 | 0.02 | 0.070435 | 0.099829 | 0.186345 | 0.703232 | 0.141443 | 0.000157 | 0.379115 | 0 | 0.123077 | 0.122137 | 0 | 0.079943 | -8.1 | -7.2 | -9 | -7.8 | -7.7 | 0.683093 |
CC(C)CN1CC[C@]2(CCN(C(=O)c3nccn3CC3CC3)C2)C1=O
|
CCC)CNCC[C@]CCNC=O)cnccn5CCCC3))))))))))C5))))C5=O
|
[C][C][Branch1][C][C][C][N][C][C][C@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][S][C][Ring2][Ring1][Ring2][=O]
|
N17CC[C@]2(CCN4C2)C1=O.c15nccn16.CC(C)C7.C45=O.C18CC1.C68
| 0.15534 | 0.114584 | 0.068182 | 0.512935 | 0.011798 | 0.110001 | 0.02 | 0 | 0 | 0.03 | 0.131306 | 0.093956 | 0.208696 | 0.066211 | 0.145179 | 0.01864 | 0.35288 | 0.000885 | 0.131387 | 0.114286 | 0 | 0.000126 | -8 | -6.5 | -8.2 | -7.6 | -7.2 | 0.82095 |
CCN(CCNC(=O)c1cccc(C(N)=O)c1)C(=O)c1cccn1C
|
CCNCCNC=O)cccccCN)=O))c6))))))))))C=O)ccccn5C
|
[C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C]
|
c18cccc9c1.c17cccn1C.N345.C5C6.C28=O.C9(N)=O.C37=O.CC4.N26
| 0.301075 | 0.163167 | 0.157025 | 0.531063 | 0.000185 | 0.569313 | 0.01 | 0 | 0 | 0 | 0.029775 | 0.116786 | 0.165217 | 0.744175 | 0.371768 | 0.00741 | 0.380273 | 0.00063 | 0.193798 | 0.115108 | 0 | 0.077149 | -8.6 | -7.3 | -8.8 | -8 | -8.1 | 0.785786 |
CC(C)n1cc(CN2C[C@H](O)[C@H](NC(=O)[C@H]3C[C@H]3C(N)=O)C2)nn1
|
CCC)nccCNC[C@H]O)[C@H]NC=O)[C@H]C[C@H]3CN)=O)))))))C5))))))nn5
|
[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=N][C][N][C][C@H1][Branch1][C][O][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1]
|
N15C[C@@H]6[C@@H](O)C1.n19cc%10nn1.[C@H]17C[C@H]18.CC9C.C47=O.C8(N)=O.C5%10.N46
| 0.176871 | 0.316228 | 0.062016 | 0.515577 | 0.002077 | 0.506212 | 0.04 | 0 | 0 | 0.01 | 0.131306 | 0.072412 | 0.156156 | 0.673274 | 0.156526 | 0.000096 | 0.356872 | 0 | 0.094203 | 0.078014 | 0 | 0.003859 | -7.7 | -6.7 | -7.2 | -6.8 | -7.8 | 0.588963 |
C[C@H]1CC[C@H](C(=O)N(C)CCNC(=O)c2cnc3[nH]nnc3c2)C1
|
C[C@H]CC[C@H]C=O)NC)CCNC=O)ccnc[nH]nnc5c9)))))))))))))))C5
|
[C][C@H1][C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1]
|
c19cnc2[nH]nnc2c1.C[C@H]1CC[C@H]8C1.C48=O.N46C.C6C7.C59=O.N57
| 0.219931 | 0.364434 | 0.077519 | 0.540107 | 0.002263 | 0.547187 | 0.06 | 0 | 0 | 0.01 | 0.131342 | 0.090533 | 0.188272 | 0.686883 | 0.397911 | 0.006735 | 0.393939 | 0.000117 | 0.125 | 0.107914 | 0 | 0.032625 | -8.9 | -8.2 | -9.8 | -8.1 | -8.2 | 0.85019 |
CCCC(=O)N1CCO[C@@H](CNCc2ccnn2C)C1
|
CCCC=O)NCCO[C@@H]CNCcccnn5C)))))))))C6
|
[C][C][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][#C]
|
N13CCO[C@@H]6C1.c17ccnn1C.CCCC3=O.C46.N45.C57
| 0.229885 | 0.13061 | 0.066667 | 0.522315 | 0.00268 | 0.110087 | 0.04 | 0 | 0 | 0.02 | 0.087706 | 0.103608 | 0.21982 | 0.085982 | 0.139045 | 0.002357 | 0.367054 | 0.000013 | 0.126984 | 0.1 | 0 | 0.007868 | -6.5 | -6.1 | -6.9 | -7.2 | -6.8 | 0.825948 |
CCOC(=O)N1CCN(C(=O)C(=O)N2CC[C@H](N)C2)CC1
|
CCOC=O)NCCNC=O)C=O)NCC[C@H]N)C5)))))))CC6
|
[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C][C][Ring1][S]
|
N14CCN5CC1.N16CC[C@H](N)C1.C5(=O)C6=O.C34=O.CC7.O37
| 0.12766 | 0.130065 | 0.040323 | 0.508216 | 0.002284 | 0.465813 | 0.08 | 0 | 0 | 0.01 | 0.080508 | 0.078316 | 0.109237 | 0.597376 | 0.008757 | 0.000149 | 0.345748 | 0 | 0.108527 | 0.058824 | 0 | 0.008619 | -7.2 | -6.4 | -6.6 | -6.6 | -6.6 | 0.616472 |
C[C@H]1CC[C@@H]1NC(=O)CCc1ccc(C(=O)O)cc1
|
C[C@H]CC[C@@H]4NC=O)CCccccC=O)O))cc6
|
[C][C@H1][C][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
|
c15ccc4cc1.C[C@H]1CC[C@@H]13.C2(=O)CC5.C4(=O)O.N23
| 0.320675 | 0.14748 | 0.117117 | 0.511645 | 0.001432 | 0.223666 | 0 | 0 | 0.000061 | 0.01 | 0.10727 | 0.101086 | 0.210923 | 0.137276 | 0.151596 | 0.028937 | 0.350929 | 0.084502 | 0.140496 | 0.188034 | 0 | 0.093934 | -8.1 | -6.8 | -8.1 | -7.5 | -8.5 | 0.853806 |
COCCN(C)C[C@H](O)CN(C)[C@@H]1CCS(=O)(=O)C1
|
COCCNC)C[C@H]O)CNC)[C@@H]CCS=O)=O)C5
|
[C][O][C][C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
|
[C@@H]16CCS(=O)(=O)C1.C4[C@H](O)C5.C2C3.N34C.N56C.CO2
| 0.137931 | 0.006158 | 0.02521 | 0.259631 | 0.006028 | 0.230031 | 0 | 0 | 0 | 0.03 | 0.134568 | 0.056056 | 0.138667 | 0.220237 | 0.007116 | 0.000181 | 0.347887 | 0 | 0.105691 | 0.096 | 0 | 0.000203 | -5.9 | -4.7 | -5.6 | -5.6 | -5.1 | 0.622001 |
CCCC[C@H](CC)C(=O)N1CC[C@@H]1CNC(=O)c1c(CC)noc1C
|
CCCC[C@H]CC))C=O)NCC[C@@H]4CNC=O)ccCC))noc5C
|
[C][C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C]
|
CCCC[C@H](CC)C2=O.c15c7noc1C.N12CC[C@@H]16.C35=O.C46.N34.C7C
| 0.217687 | 0.142292 | 0.068702 | 0.52139 | 0.004874 | 0.373371 | 0.01 | 0 | 0 | 0.02 | 0.094809 | 0.084921 | 0.180102 | 0.175454 | 0.167333 | 0.085022 | 0.365657 | 0.000015 | 0.1 | 0.115108 | 0 | 0.000001 | -7.4 | -5.9 | -7.8 | -7.3 | -7.6 | 0.743179 |
CCOC(=O)COC(=O)C(C)(C)c1ccc(Cl)cc1
|
CCOC=O)COC=O)CC)C)ccccCl)cc6
|
[C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
c16ccc(Cl)cc1.C3(=O)C6(C)C.C2(=O)C5.CC4.O24.O35
| 0.373333 | 0.00947 | 0.12963 | 0.504351 | 0.000091 | 0.05367 | 0.02 | 0 | 0.001227 | 0 | 0.050965 | 0.094089 | 0.149333 | 0.028411 | 0.142926 | 0.034571 | 0.339908 | 0.001471 | 0.142857 | 0.151261 | 0 | 0.043771 | -6.6 | -5.7 | -5.5 | -6.9 | -8.2 | 0.78029 |
CCOc1cc(C(=O)N[C@H]2CN(C(C)C)CC[C@@H]2C)ccc1C
|
CCOcccC=O)N[C@H]CNCC)C))CC[C@@H]6C)))))))))ccc6C
|
[C][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][Ring1][C]
|
c15cc8ccc1C.[C@H]17CN6CC[C@@H]1C.C38=O.C6(C)C.CC4.O45.N37
| 0.341085 | 0.150186 | 0.107438 | 0.519898 | 0.066945 | 0.011071 | 0.03 | 0 | 0 | 0.01 | 0.141661 | 0.127546 | 0.313333 | 0.005352 | 0.154088 | 0.047267 | 0.363401 | 0 | 0.147287 | 0.155039 | 0 | 0.000013 | -8 | -6.6 | -8.1 | -8.1 | -8 | 0.905973 |
CC1(C)CN(C(=O)[C@H]2CC23CCCC3)C[C@H]1NCc1ccon1
|
CCC)CNC=O)[C@H]CC3CCCC5))))))))C[C@H]5NCcccon5
|
[C][C][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][C][C@H1][Ring1][#C][N][C][C][C][=C][O][N][=Ring1][Branch1]
|
CC1(C)CN4C[C@H]16.[C@H]17CC12CCCC2.c18ccon1.C47=O.N56.C58
| 0.241135 | 0.106198 | 0.062016 | 0.514325 | 0.010554 | 0.103919 | 0.05 | 0 | 0 | 0.01 | 0.112298 | 0.074744 | 0.248588 | 0.055748 | 0.138465 | 0.035629 | 0.35498 | 0.000859 | 0.094203 | 0.109489 | 0 | 0.000739 | -8.6 | -7.5 | -8.3 | -8.5 | -7.6 | 0.927109 |
CCN(c1ncc(F)cc1C(=O)OC)[C@@H](C)Cc1ccc(OC)cc1
|
CCNcnccF)cc6C=O)OC)))))))))[C@@H]C)CccccOC))cc6
|
[C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
|
c16ncc(F)cc17.c18ccc3cc1.[C@H]5(C)C8.N456.C27=O.CC4.O2C.O3C
| 0.301075 | 0.171239 | 0.166667 | 0.537235 | 0.001814 | 0.047274 | 0.04 | 0 | 0 | 0.02 | 0.053763 | 0.110782 | 0.252413 | 0.019317 | 0.306186 | 0.084467 | 0.3896 | 0.000004 | 0.175573 | 0.210938 | 0 | 0.040722 | -8 | -6 | -7.6 | -6.9 | -6.3 | 0.718665 |
C[C@@H](NC1CC1)C(=O)N1CCO[C@H](CC(=O)O)C1
|
C[C@@H]NCCC3))))C=O)NCCO[C@H]CC=O)O)))C6
|
[C][C@@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2]
|
N12CCO[C@H]5C1.C[C@@H]3C2=O.C5C(=O)O.C14CC1.N34
| 0.15873 | 0.102031 | 0.034483 | 0.50504 | 0.002001 | 0.400528 | 0.01 | 0 | 0.000089 | 0 | 0.127227 | 0.061733 | 0.172285 | 0.359813 | 0.009396 | 0.000845 | 0.340949 | 0 | 0.080645 | 0.071429 | 0 | 0.009026 | -6.5 | -5.8 | -6.5 | -6.5 | -6.7 | 0.713688 |
C[C@@H](C#N)C(=O)N(CCO)CCNC(=O)c1cc(C(N)=O)cn1C
|
C[C@@H]C#N))C=O)NCCO)))CCNC=O)cccCN)=O))cn5C
|
[C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C]
|
c17cc8cn1C.C[C@@H](C#N)C2=O.N245.C4CO.C5C6.C37=O.C8(N)=O.N36
| 0.229391 | 0.006782 | 0.08 | 0.529193 | 0.00043 | 0.52589 | 0.06 | 0 | 0 | 0.08 | 0.050533 | 0.069786 | 0.18018 | 0.6756 | 0.148886 | 0.000155 | 0.377447 | 0 | 0.103704 | 0.079137 | 0 | 0.041694 | -7.6 | -7 | -7.6 | -6.9 | -7 | 0.548895 |
C=C[C@@H](CO)NC(=O)Cc1cccc(OCC(F)(F)F)c1
|
C=C[C@@H]CO))NC=O)CcccccOCCF)F)F))))c6
|
[C][=C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N]
|
c16cccc4c1.C=C[C@H]5CO.C3C(F)(F)F.C2(=O)C6.N25.O34
| 0.325203 | 0.006744 | 0.153153 | 0.514045 | 0.001122 | 0.10078 | 0.01 | 0 | 0.003388 | 0.07 | 0.02381 | 0.073648 | 0.191945 | 0.077577 | 0.107094 | 0.009675 | 0.354557 | 0.04907 | 0.109375 | 0.125984 | 0 | 0.065064 | -7 | -6.5 | -7.5 | -7.2 | -7.6 | 0.755664 |
Cc1ccc(C#N)cc1S(=O)(=O)NCC(C)(C)C[C@H](C)O
|
CccccC#N))cc6S=O)=O)NCCC)C)C[C@H]C)O
|
[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O]
|
Cc1ccc(C#N)cc1S3(=O)=O.C2C(C)(C)C[C@H](C)O.N23
| 0.444444 | 0.006802 | 0.155963 | 0.525348 | 0.00059 | 0.467168 | 0.03 | 0 | 0 | 0.01 | 0.069775 | 0.095637 | 0.209283 | 0.544842 | 0.113777 | 0.023027 | 0.371637 | 0.047385 | 0.157025 | 0.146341 | 0 | 0.045015 | -7.3 | -5.9 | -7.5 | -7.4 | -7.1 | 0.839908 |
N#CCNC(=O)CNS(=O)(=O)C[C@@H]1CCCCO1
|
N#CCNC=O)CNS=O)=O)C[C@@H]CCCCO6
|
[N][#C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1]
|
[C@@H]16CCCCO1.S5(=O)(=O)C6.C2(=O)C4.N#CC3.N23.N45
| 0.106061 | 0.004749 | 0.043103 | 0.510565 | 0.000734 | 0.393141 | 0 | 0 | 0.008128 | 0 | 0.074522 | 0.058525 | 0.089366 | 0.627566 | 0.007657 | 0.000233 | 0.349298 | 0 | 0.08871 | 0.0625 | 0 | 0.002316 | -6.1 | -5.9 | -6.3 | -5.8 | -6.6 | 0.611569 |
CN(CCNC(=O)/C=C/C(C)(C)C)c1ccc(-c2nn[nH]n2)nn1
|
CNCCNC=O)/C=C/CC)C)C))))))))cccc-cnn[nH]n5)))))nn6
|
[C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][N][=N][Ring1][O]
|
c16ccc8nn1.C=7C(C)(C)C.c18nn[nH]n1.C3(=O)C=7.CN46.C4C5.N35
| 0.238596 | 0.130065 | 0.086614 | 0.54544 | 0.003923 | 0.47126 | 0.04 | 0 | 0 | 0.01 | 0.0421 | 0.07264 | 0.137931 | 0.71813 | 0.264135 | 0.004518 | 0.401999 | 0.000002 | 0.117647 | 0.108696 | 0 | 0.009533 | -7.8 | -7.2 | -7.6 | -7.1 | -8.8 | 0.753608 |
CCN(C)C(=O)[C@H](C)NC(=O)Cc1cccc(OCC#N)c1
|
CCNC)C=O)[C@H]C)NC=O)CcccccOCC#N))))c6
|
[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2]
|
c18cccc5c1.C2(=O)[C@@H]7C.C3(=O)C8.N26C.C4C#N.CC6.N37.O45
| 0.333333 | 0.008227 | 0.10084 | 0.514046 | 0.000204 | 0.473554 | 0.03 | 0 | 0 | 0 | 0.059524 | 0.09245 | 0.198511 | 0.493667 | 0.146826 | 0.007905 | 0.354559 | 0.011663 | 0.150794 | 0.149606 | 0 | 0.123102 | -7.1 | -6.4 | -5.3 | -6.8 | -7.4 | 0.81787 |
CC[C@H](CC(F)(F)F)NC(=O)C(=O)N1C[C@@H](C)[C@H]1c1ccccc1
|
CC[C@H]CCF)F)F)))NC=O)C=O)NC[C@@H]C)[C@H]4cccccc6
|
[C][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CC[C@@H]4CC(F)(F)F.N13C[C@@H](C)[C@H]15.c15ccccc1.C2(=O)C3=O.N24
| 0.296296 | 0.161732 | 0.162393 | 0.509817 | 0.001721 | 0.035528 | 0.01 | 0 | 0 | 0.02 | 0.074067 | 0.101029 | 0.186253 | 0.017001 | 0.139045 | 0.03105 | 0.348167 | 0.000179 | 0.153846 | 0.110294 | 0 | 0.111126 | -7.4 | -5.8 | -7.8 | -6.6 | -7.6 | 0.855239 |
CC[C@@H]1CCCC[C@H]1C(=O)NC[C@H]1CCN(CC(F)(F)F)C1
|
CC[C@@H]CCCC[C@H]6C=O)NC[C@H]CCNCCF)F)F)))C5
|
[C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2]
|
[C@@H]16CCCC[C@H]15.[C@H]17CCN4C1.C4C(F)(F)F.C25=O.CC6.N23.C37
| 0.108844 | 0.09717 | 0.081967 | 0.50687 | 0.019016 | 0.001951 | 0 | 0 | 0 | 0 | 0.096803 | 0.055045 | 0.190947 | 0.001098 | 0.008634 | 0.019252 | 0.343714 | 0 | 0.081481 | 0.05 | 0 | 0.000424 | -7.8 | -6.2 | -8 | -7.5 | -7.8 | 0.843521 |
CC(C)CC(=O)N[C@H]1CCN(CC(=O)N(C)c2ccccc2)C[C@@H]1O
|
CCC)CC=O)N[C@H]CCNCC=O)NC)cccccc6)))))))))C[C@@H]6O
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][P][O]
|
[C@H]17CCN5C[C@@H]1O.CC(C)CC3=O.c16ccccc1.C5C4=O.N46C.N37
| 0.336996 | 0.15908 | 0.09375 | 0.513235 | 0.005945 | 0.391235 | 0.01 | 0 | 0 | 0.03 | 0.143306 | 0.110176 | 0.229885 | 0.286029 | 0.158846 | 0.009752 | 0.353333 | 0.000363 | 0.212598 | 0.131387 | 0 | 0.000035 | -8.3 | -6.8 | -8.5 | -7.3 | -7.6 | 0.812243 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.