smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cnccc1N1C[C@@H]2C[C@]2(CO)C1 | 795,164,373 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C@][Ring1][Ring1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
CNC(=O)NNC(=O)[C@@H]1Cc2cc(Br)ccc2O1 | 792,084,039 | [C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] |
CC[C@@H]1CC[C@H](N(C)C[C@@]2(C)COCCN2)C1 | 2,025,618,389 | [C][C][C@@H1][C][C][C@H1][Branch1][P][N][Branch1][C][C][C][C@@][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][Ring1][#C] |
C[C@H]1[C@@H](NCC(C)(C)CN(C)C)CCN1C | 1,924,443,111 | [C][C@H1][C@@H1][Branch1][S][N][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][N][Ring1][=C][C] |
COC[C@@H]1C[C@H]1CNC[C@H](O)c1cccc(C)c1 | 2,069,650,919 | [C][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CC[C@H](NC(=O)C(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1)c1c(C)nn(C)c1C | 550,522,006 | [C][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
C=C[C@@H](CC)CC(=O)N1CC(O)(CNC(=O)[C@@H]2CC=CCC2)C1 | 1,041,429,252 | [C][=C][C@@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][#C] |
C[C@@H](NC(=O)N1CCn2c(nnc2C2CCCC2)C1)c1ccccc1Oc1ccccc1 | 491,049,877 | [C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=N][=N][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H]1CCCCN1C(=O)CN[C@@H](CO)CNC(=O)c1cocn1 | 1,507,177,164 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1] |
CC(C)c1nsc([C@@H](O)C[C@H]2CCCN2)n1 | 1,978,095,266 | [C][C][Branch1][C][C][C][=N][S][C][Branch1][=N][C@@H1][Branch1][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][=N][Ring1][=N] |
C[C@@H]1CC[C@H](C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)[C@H]2CC(=O)N(Cc3cccs3)C2)O1 | 1,848,144,708 | [C][C@@H1][C][C][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][O][Ring2][Ring1][=N] |
CSC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)c1c(C(C)C)cnn1C | 1,975,696,508 | [C][S][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][N][Ring1][Branch2][C] |
NCCC1CC(Oc2nccn3ccnc23)C1 | 2,212,962,884 | [N][C][C][C][C][C][Branch1][#C][O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][=C] |
CCCCCN[C@H]1CCN(C(=O)CNC(=O)c2ccccc2)[C@@H](C)C1 | 1,733,335,616 | [C][C][C][C][C][N][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
O=C([C@H]1CCCSC1)N1[C@H]2CC[C@@H]1CNC2 | 1,936,855,578 | [O][=C][Branch1][=Branch2][C@H1][C][C][C][S][C][Ring1][=Branch1][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][C][Ring1][#Branch1] |
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(F)ccc4F)C3)C2)ccn1 | 1,837,979,040 | [C][O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P][C][Ring2][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][=C] |
C[C@@H](C(=O)N[C@H]1C[C@@H](NC(=O)C(F)=C2CCCC2)C1)C(F)(F)F | 1,295,192,198 | [C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nc([C@H](O)[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]32)nn1C | 1,917,526,173 | [C][C][=N][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][=N][N][Ring1][#C][C] |
COc1cccc(CN(C)CCN(C)C(=O)[C@@H]2C[C@@]2(C)C(C)C)n1 | 1,422,215,510 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] |
CN[C@H](CC[C@@H]1OCC[C@H]1C)c1ccc(Br)cc1Cl | 2,101,103,027 | [C][N][C@H1][Branch1][O][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] |
Cc1nn(C)cc1CN(C)C[C@H](C)[C@H](C)CO | 2,026,617,592 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][O] |
C[C@@H]1CCN[C@H]1CSC[C@@H]1CCOC1 | 1,888,434,295 | [C][C@@H1][C][C][N][C@H1][Ring1][Branch1][C][S][C][C@@H1][C][C][O][C][Ring1][Branch1] |
Cc1nc([C@H](O)[C@@]2(N)CCC[C@@H]3C[C@@H]32)cn1C | 1,949,672,921 | [C][C][=N][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@@][Branch1][C][N][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][Branch2][=C][N][Ring1][#C][C] |
CCC(C)(C)C(=O)NCc1nc(O)cc(CNCC2CCCC2)n1 | 1,368,681,431 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][O][=C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#C] |
FC(F)Oc1ccc(Br)c(CNC2CCCCCC2)c1 | 1,473,918,560 | [F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][N][C][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S] |
CCN1CCN(C[C@H](C)CNS(=O)(=O)c2nc(C)c(Br)s2)CC1 | 540,039,999 | [C][C][N][C][C][N][Branch2][Ring1][N][C][C@H1][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] |
C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(F)c1)c1nccc(N)n1 | 1,417,878,999 | [C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][C][=N][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1] |
CC(C)(C)CCCN1[C@H]2CCC[C@H]1CN(C(=O)Cn1cccn1)C2 | 1,375,604,492 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][S] |
O=C(NCCc1c[nH]c2ccccc12)c1cccc2ncnc(O)c12 | 1,618,276,450 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][O][Ring1][#Branch1] |
NC[C@](O)(CN1C[C@H]2C[C@H]2C1)C1CCCCC1 | 2,026,589,167 | [N][C][C@][Branch1][C][O][Branch1][N][C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
Cn1cc([C@@H](O)CC2CC(N)C2)c(C(F)F)n1 | 2,307,478,791 | [C][N][C][=C][Branch1][#C][C@@H1][Branch1][C][O][C][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][S] |
CCCCCC(=O)N[C@@H](C)[C@@H](C)NC(=O)c1cccc(N(C)C)c1 | 1,486,652,524 | [C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] |
C[C@H]1CCNC[C@@H]1COCc1cnns1 | 1,908,127,668 | [C][C@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C][O][C][C][=C][N][=N][S][Ring1][Branch1] |
Cc1nnsc1[C@@H](C)NC[C@H]1CC=CCN1 | 1,980,909,255 | [C][C][N][=N][S][C][=Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C@H1][C][C][=C][C][N][Ring1][=Branch1] |
Cc1ocnc1C(=O)NCC1(NC(=O)C2[C@@H]3CCCC[C@@H]23)CCCC1 | 1,388,226,221 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][C][C][C][Ring1][#C] |
CCNC[C@](C)(CC)OC1(C2CC2)COC1 | 2,244,994,936 | [C][C][N][C][C@][Branch1][C][C][Branch1][Ring1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][O][C][Ring1][#Branch1] |
Cc1nc(N2CCOCC2)ccc1NC(=O)C(=O)N[C@H](CC(=O)N(C)C)c1ccccc1 | 431,997,755 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C#CCN1CCC[C@H]1C(=O)NC[C@@H](CO)NCc1cc(C)cc(C)c1 | 1,755,630,648 | [C][#C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] |
CCO[C@@]1(C)C[C@H]1N=c1[nH]ccnc1C | 528,158,164 | [C][C][O][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][N][=C][NH1][C][=C][N][=C][Ring1][=Branch1][C] |
C[C@H]1CCNCC[C@H]1Nc1cncc(F)n1 | 1,991,586,609 | [C][C@H1][C][C][N][C][C][C@H1][Ring1][#Branch1][N][C][=C][N][=C][C][Branch1][C][F][=N][Ring1][#Branch1] |
CN[C@@H](c1ccnn1Cc1ccccc1)[C@H](O)[C@]12C[C@H](CCN1C(=O)OC(C)(C)C)C2 | 2,306,784,101 | [C][N][C@@H1][Branch1][P][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@][C][C@H1][Branch2][Ring1][Ring1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CCN(Cc1cnn(C)c1)[C@@H]1CC[C@@H]1C(=O)O | 2,003,789,239 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
C[C@H]1CC[C@H](NC(=O)c2ccc(C#N)[nH]2)CN1C(=O)c1cnn[nH]1 | 1,018,088,649 | [C][C@H1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1] |
Cc1nc(CN[C@H](C)c2cc([N+](=O)[O-])ccc2O)sc1Br | 834,856,604 | [C][C][N][=C][Branch2][Ring1][#Branch1][C][N][C@H1][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][S][C][=Ring2][Ring1][Ring1][Br] |
CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C[C@H](O)CCC2CCCC2)C1 | 1,940,782,931 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Branch1][#C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] |
CC(C)(C)OC(=O)Nc1cccc([C@@](C)(N)CC(C)(C)C(F)F)c1 | 1,949,076,991 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C@@][Branch1][C][C][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][=C][Ring1][S] |
O=C(CN1CCCC1=O)NC[C@H]1CCN(C(=O)CCN2CCCCC2)[C@@H]1c1cccnc1 | 1,806,920,632 | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCNC(=O)CN1CCCN(C(=O)[C@@H](NC(=O)c2ccccc2OCC)C(C)C)CC1 | 620,199,421 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2] |
COC[C@](C)(CN[C@H]1CCC2(CC2)C1)OC | 1,992,182,816 | [C][O][C][C@][Branch1][C][C][Branch1][S][C][N][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1][O][C] |
COC[C@](C)(N)CC(=O)CC[C@@H]1CC[C@@H]1OC | 2,013,908,082 | [C][O][C][C@][Branch1][C][C][Branch1][C][N][C][C][=Branch1][C][=O][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][O][C] |
COC1([C@H](O)Cc2csnc2C)CC1 | 2,241,350,940 | [C][O][C][Branch1][=C][C@H1][Branch1][C][O][C][C][=C][S][N][=C][Ring1][Branch1][C][C][C][Ring1][N] |
COC[C@@H](OC)[C@H](N)c1sccc1OC | 1,930,548,412 | [C][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][N][C][S][C][=C][C][=Ring1][Branch1][O][C] |
CN(C(=O)n1cc[n+](C)c1)[C@@H]1CC[C@H]2C[C@H]21 | 1,979,019,242 | [C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
C[C@@H]1CC[C@@H]1O | 59,457,223 | [C][C@@H1][C][C][C@@H1][Ring1][Ring2][O] |
CCc1cc(=NCC(C)(C)NC)cc[nH]1 | 698,244,076 | [C][C][C][=C][C][=Branch1][N][=N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][NH1][Ring1][=N] |
COCC1(C[C@]2(O)CCN(C(=O)OC(C)(C)C)[C@H]3C[C@@H]32)CCC1 | 1,991,137,449 | [C][O][C][C][Branch2][Ring1][#C][C][C@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][#C][C][C][C][Ring2][Ring1][Ring2] |
N#Cc1cnn(-c2cccc(C#N)c2[N+](=O)[O-])c1 | 381,391,731 | [N][#C][C][C][=N][N][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][=Ring1][S] |
CC1(C)C[C@H]([C@@H](NN)c2ccns2)CCO1 | 1,977,282,761 | [C][C][Branch1][C][C][C][C@H1][Branch1][=N][C@@H1][Branch1][Ring1][N][N][C][=C][C][=N][S][Ring1][Branch1][C][C][O][Ring1][#C] |
Cc1ncsc1CN1CC[C@H](C)S1(=O)=O | 1,962,666,546 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][C@H1][Branch1][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] |
CCN(CC(=O)NC1(C#N)CCC1)C[C@H](O)c1ccc(C)cc1 | 784,340,188 | [C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CC(C)(O)[C@@H]1CCN(c2nccs2)C1 | 721,802,908 | [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2] |
COc1cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)ccc1OCc1ccc(C)cc1 | 408,565,538 | [C][O][C][=C][C][Branch2][Ring2][Ring1][C@@H1][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CC[C@H](C)[C@H](Cn1c(Cc2ccc(Cl)cc2)nnc1N1CC[C@](C)(C(N)=O)C1)OC | 1,545,295,920 | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Branch2][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=N][N][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][O][C] |
Cc1c(-c2cccs2)nc(CCN)n1C | 221,579,390 | [C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Branch1][Ring2][C][C][N][N][Ring1][=N][C] |
CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@@H](N)c1ccn2nncc2c1 | 2,066,155,599 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][N][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CCCCCCCN(C)[C@@H]1CCN(C(=O)[C@@H]2CN(C)C(=O)N2)C1 | 1,191,720,569 | [C][C][C][C][C][C][C][N][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][=C] |
O=C(CC[C@H]1CCCO1)N[C@@H]1CCCCCN(C(=O)C=C2CCC2)C1 | 1,740,049,937 | [O][=C][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C@@H1][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][Ring1][#C] |
C[C@@H](NC[C@@]1(C)CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1ccccc1 | 2,078,836,618 | [C][C@@H1][Branch2][Ring2][C][N][C][C@@][Branch1][C][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][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCC(OCC2CCCC2)CC1 | 434,370,400 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] |
CC(C)[S@](=O)NCCCn1cc(Cl)cn1 | 687,787,506 | [C][C][Branch1][C][C][S@][=Branch1][C][=O][N][C][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] |
CS(=O)(=O)c1cc(C(=O)N2CCO[C@H](c3ccccc3)CC2)ccc1Br | 1,289,798,990 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][Br] |
Cn1ccnc1[C@@H]1CCN(c2cc(Br)ccc2CN)C1 | 2,171,705,824 | [C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][C][C][N][Branch1][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][N][C][Ring1][=C] |
CCCOCC(=O)N(CC1CC1)C1CCN(C(=O)[C@H](C)CC)CC1 | 1,536,175,578 | [C][C][C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][Ring1][N] |
CS[C@@H]1CC[C@@H]1NC(=O)[C@@H](C(C)C)[C@@H](C)N | 702,341,976 | [C][S][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N] |
Cc1cc(C)n(CCCN(C)Cc2cn(C)nc2Br)n1 | 2,173,258,977 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br][N][=Ring2][Ring1][Ring1] |
C[C@@H]1OCCO[C@@H]1C(=O)N[C@H](C)CN(C)C(=O)CC(C)(C)O | 1,381,960,595 | [C][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O] |
CN(Cc1cccc(C(N)=O)c1)C(=O)NC[C@@H]1C[C@H]1c1ccccc1 | 836,486,405 | [C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2ccoc2C)CCO3)ccc1[N+](=O)[O-] | 1,834,147,002 | [C][O][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][O][Ring1][#C][=C][C][=C][Ring2][Ring1][N][N+1][=Branch1][C][=O][O-1] |
C[C@]12CCCC[C@H]1CN2CCn1cncc1CO | 2,086,893,498 | [C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][Branch2][C][C][N][C][=N][C][=C][Ring1][Branch1][C][O] |
Cc1nc2n(n1)C[C@@H](NC(=O)C(=O)Nc1ccc(N3C[C@H](C)O[C@H](C)C3)c(F)c1)CC2 | 727,231,798 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][C][C][Ring2][Ring1][N] |
COCc1sncc1[C@H](O)[C@H](N)C(C)(C)F | 1,982,086,400 | [C][O][C][C][S][N][=C][C][=Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][F] |
C[C@@H]1CCN[C@H](CN(C)CC[C@@H]2CCCO2)C1 | 1,951,080,975 | [C][C@@H1][C][C][N][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][S] |
CC(C)C(C(=O)N1C[C@@H](F)[C@H](CN)C1)C(C)C | 1,907,660,171 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][F][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch2][C][Branch1][C][C][C] |
CCC[C@@H](C)C(=O)N1CCCO[C@H](CNC(=O)CCCC(C)C)C1 | 1,512,350,128 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][P] |
CCOCCN1C(=O)[C@](C)(CC)N[C@H]1C(C)C | 137,822,085 | [C][C][O][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring1][C][C][N][C@H1][Ring1][=Branch2][C][Branch1][C][C][C] |
C[C@@H]1CN([C@@H](CN)[C@@H]2CC23CCC3)CCO1 | 1,902,207,599 | [C][C@@H1][C][N][Branch1][S][C@@H1][Branch1][Ring1][C][N][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][C][O][Ring1][#C] |
CC(C)CC1(C(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)C(C)(F)F)CCCC1 | 1,389,542,659 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C][C][C][C][Ring2][Ring1][Ring2] |
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/C1=C[C@H]([C@H](C[C@H]2C(=C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C2=CCOC2=O)OC1=O | 1,875,251,961 | [C][=C][C][C][C@H1][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][/C][=C][/C][=C][C@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][=C][C][C@H1][C][=Branch1][C][=C][C][C][C@H1][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O... |
O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 | 606,341,935 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C] |
CO[C@@H]1CCC[C@@H]1n1cnc(Cl)c1CO | 1,962,503,132 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=N][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][O] |
NC[C@@H]([C@@H]1[C@H]2CCC[C@H]21)N1CC2(CC2)C1 | 1,960,600,428 | [N][C][C@@H1][Branch1][O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
COc1csc(OC2(CCN)CCC2)n1 | 1,908,998,443 | [C][O][C][=C][S][C][Branch1][=N][O][C][Branch1][Ring2][C][C][N][C][C][C][Ring1][#Branch1][=N][Ring1][=N] |
CC[C@]1(C)C[C@@](COC(C)C)(OCCN)CO1 | 2,252,295,594 | [C][C][C@][Branch1][C][C][C][C@@][Branch1][Branch2][C][O][C][Branch1][C][C][C][Branch1][Branch1][O][C][C][N][C][O][Ring1][#C] |
C[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1[C@@H](CN)c1c(F)ccc(Br)c1F | 2,239,696,220 | [C][C@@H1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][C][N][Ring1][=N][C@@H1][Branch1][Ring1][C][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F] |
CC(C)(C)C(=O)N1CCC[C@H]1C(=O)NNc1ccc(Br)c(F)c1 | 771,681,801 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2] |
C[C@H](CC(=O)N(C)C[C@H]1CCCCN1C(=O)c1cocn1)C1CC1 | 1,452,528,874 | [C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCCC(C)(C)C(=O)N1CCC[C@H](NC(=O)[C@@H](OC)C2CCC2)C1 | 1,432,145,384 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][O][C][C][C][C][C][Ring1][Ring2][C][Ring1][S] |
C[C@H](CNC(=O)N[C@H]1CCOC1(C)C)Oc1ccccc1Cl | 454,565,442 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1 | 23,390,395 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][Branch1] |
Cc1ccn(CN2CC[C@H](C3CCN(C)CC3)C2)c(=O)c1C#N | 758,245,337 | [C][C][C][=C][N][Branch2][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][#N] |