smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN(C)C1(C(=O)N[C@@H](CO)CNC(=O)c2ccc[nH]2)CCC1 | 1,370,639,200 | [C][N][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
COC(=O)c1cc(S(=O)(=O)NCc2ccc(OC)c(S(N)(=O)=O)c2)c(F)cc1C | 815,046,713 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][C] |
Cc1ncc(C(=O)NCCCC[C@H](C)NC(=O)[C@@H]2C[C@H]2C2CCC2)[nH]1 | 1,682,050,360 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][NH1][Ring2][Ring1][Branch2] |
CCc1csc([C@H]2CCCN(c3nnc(-c4ccc(C)o4)n3CCC(=O)NC)C2)n1 | 1,305,999,480 | [C][C][C][=C][S][C][Branch2][Ring2][Branch2][C@H1][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][N] |
CC(=O)N(C)c1ccc(NC(=O)c2ccc3c(n2)CN(C(=O)OC(C)(C)C)CC3)cn1 | 1,643,195,719 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][=N][Ring2][Ring1][#Branch2] |
O=C(C1CC1)N1CCCC[C@@H]1[C@@H]1CCCN1CCOCC(F)F | 1,480,368,722 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][O][C][C][Branch1][C][F][F] |
COc1ccc(C[C@](C)(CO)NC(=O)N[C@@H](C)[C@H](OC)c2ccccc2F)cc1OC | 1,679,447,155 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][O][O][C] |
c1ccc(CN2CCO[C@H]3CN(CCCOCC4CCC4)C[C@H]32)cc1 | 2,065,072,546 | [C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C][O][C@H1][C][N][Branch1][N][C][C][C][O][C][C][C][C][C][Ring1][Ring2][C][C@H1][Ring1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] |
CCn1nc(C)c(C(=O)NC[C@H](C)CNc2ccc(C#N)nn2)n1 | 1,104,008,017 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] |
CCN(CCNC(=O)[C@]1(C)C=CCC1)C(=O)Cc1sc(C)nc1C | 1,296,354,254 | [C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] |
CC1(C)[C@@H]2[C@H](CCN2c2ccc(CN)cn2)[C@H]1O | 2,057,972,410 | [C][C][Branch1][C][C][C@@H1][C@H1][Branch2][Ring1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][N][C][=N][Ring1][Branch2][C@H1][Ring1][S][O] |
Cc1c(Cl)c(C(=O)N[C@H](C)CN(C)Cc2ccsc2)nn1C | 1,406,684,220 | [C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][=N][N][Ring2][Ring1][Ring2][C] |
c1cc([C@@H]2CO[C@H]([C@H]3CCNC3)N2)cs1 | 1,962,625,795 | [C][=C][C][Branch1][P][C@@H1][C][O][C@H1][Branch1][Branch2][C@H1][C][C][N][C][Ring1][Branch1][N][Ring1][#Branch2][=C][S][Ring1][#C] |
Cc1nc2ncccn2c1C(=O)N1CC[C@]2(CN(C(=O)Cc3ccc(F)cc3)CCO2)C1 | 1,777,898,204 | [C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][Ring2] |
FC1CC(CO[C@@H]2C[C@@H]3NCCO[C@@H]3C2)C1 | 1,986,804,697 | [F][C][C][C][Branch1][S][C][O][C@@H1][C][C@@H1][N][C][C][O][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C] |
CCN(CC(F)F)C[C@@H]1CCC[C@H]1NC | 386,709,107 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C] |
C[C@@H]1C[C@H]([C@H](N)c2ncns2)[C@@H](C)O1 | 1,955,980,529 | [C][C@@H1][C][C@H1][Branch1][N][C@H1][Branch1][C][N][C][=N][C][=N][S][Ring1][Branch1][C@@H1][Branch1][C][C][O][Ring1][=N] |
CCCc1ccc(C(=O)N2CC[C@@H]2CNC(=O)[C@H](F)C(C)C)cc1 | 1,389,732,140 | [C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] |
NCc1cn(-c2cc(F)c(F)cc2Cl)nn1 | 1,980,288,912 | [N][C][C][=C][N][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][=N][Ring1][=C] |
CC1(CN=c2cc[nH]cc2C(=O)O)CCN(Cc2ccccc2)CC1 | 2,038,457,856 | [C][C][Branch1][S][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
Cc1ccccc1[C@H](CO)NC[C@@H](O)C1CC1 | 838,927,507 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][N][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1] |
CN(CCOC1CCNCC1)CC1(C)CC1 | 710,575,779 | [C][N][Branch1][N][C][C][O][C][C][C][N][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
C[C@@H](C(=O)OC(C)(C)C)N1CC[C@@]2(CCO2)C1 | 1,947,803,475 | [C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C@@][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Ring1][Branch2] |
CN[C@@H]1CCC[C@@H](N2CC[C@H]2CF)C1 | 1,886,117,880 | [C][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][N][C][C][C@H1][Ring1][Ring2][C][F][C][Ring1][N] |
N#CCN[C@@H]1CC[C@H]2CN(C(=O)C3(C(F)(F)F)CC3)C[C@@H]21 | 1,026,363,418 | [N][#C][C][N][C@@H1][C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][C][C@@H1][Ring1][=C][Ring1][P] |
CC(C)N(CC(F)F)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 | 533,184,311 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
CO[C@@H]1CCC[C@@H]1N[C@H]1C[C@@H](CF)C1 | 1,955,908,550 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C@H1][C][C@@H1][Branch1][Ring1][C][F][C][Ring1][=Branch1] |
CCn1ncc(C(=O)Nc2cc(Br)cc(I)c2C)n1 | 1,595,949,804 | [C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][I][=C][Ring1][Branch2][C][=N][Ring1][P] |
N[C@@H](Cc1cccnc1)c1ncc2ccccn12 | 2,327,555,599 | [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
CN(C)CCCCN(C)Cc1cnsn1 | 1,960,515,595 | [C][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C][C][=N][S][N][=Ring1][Branch1] |
NC[C@@H](CNC[C@@H]1[C@@H]2COC[C@@H]21)C1CCCC1 | 2,006,237,879 | [N][C][C@@H1][Branch1][=C][C][N][C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
Cc1ccc(-c2nnc(N3CC[C@@H](C(N)=O)C3)n2Cc2cscc2C(F)(F)F)o1 | 1,724,303,787 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][N][=C][Branch1][#C][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][N][Ring1][=N][C][C][=C][S][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][N] |
NC[C@@H]1CC[C@H](CNC2CC3(CCC3)C2)O1 | 700,074,024 | [N][C][C@@H1][C][C][C@H1][Branch1][S][C][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][O][Ring1][=C] |
C=CC(C)(C)CC(=O)NC[C@H]1CN(C(=O)C#CC2CC2)CCO1 | 1,065,137,285 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C][O][Ring1][=N] |
Cc1ccc(Cl)c(NC(=O)N[C@@H](CO)[C@@H]2CCCOC2)c1C | 417,056,386 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][C][C][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] |
C[C@H](CNC(=O)c1cc(F)cc(F)c1)N(C)Cc1cncs1 | 1,425,081,292 | [C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][C][C][=C][N][=C][S][Ring1][Branch1] |
COCc1ccsc1C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1 | 182,341,418 | [C][O][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N] |
CC[C@H]1CCCCN1[C@H]1CCN(C(=O)C2CN(c3nc4c(F)cccc4s3)C2)C1=O | 1,854,939,130 | [C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C@H1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][N][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring1][=C][C][Ring2][Ring1][Branch1][=O] |
CC[C@@H]1CCNC[C@@]1(O)c1ncn2ccccc12 | 2,254,624,814 | [C][C][C@@H1][C][C][N][C][C@@][Ring1][=Branch1][Branch1][C][O][C][N][=C][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CCCNCc1cc(F)ccc1-n1cncn1 | 37,236,830 | [C][C][C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1] |
Cc1cccnc1CN1CC[C@@H]2CCCN[C@H]2C1 | 2,314,682,125 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][C][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
C[C@H](c1cnn(C)c1)N1C[C@@H]2CNC[C@H]2[C@H]1C | 252,558,978 | [C][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C@H1][Ring1][Branch2][C] |
O=C(NCCC[C@@H]1CCCN1Cc1ccsc1)C1=CCOCC1 | 1,492,147,332 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][O][C][C][Ring1][=Branch1] |
CCN(CCNc1ncccc1C#N)C(=O)[C@H]1CCOC[C@H]1C | 1,106,945,314 | [C][C][N][Branch1][=C][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C@H1][C][C][O][C][C@H1][Ring1][=Branch1][C] |
O=C(Nc1cccc(F)c1)c1c[nH]c2cc3c(cc2c1=O)OCCO3 | 1,866,068,080 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][NH1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][C][O][Ring1][#Branch2] |
CCc1cnn(C)c1[C@H](O)[C@@]12CN(C(=O)OC(C)(C)C)C[C@@]1(C)C2 | 2,001,064,053 | [C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][C][O][C@@][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@][Ring1][N][Branch1][C][C][C][Ring1][=C] |
CCOCC(=O)NC1(CNC(=O)C[C@@H](C)NC(N)=O)CC1 | 1,433,885,259 | [C][C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][C][Ring1][=C] |
C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(OCC(=O)O)C1=COCCC1 | 2,251,885,786 | [C][C@@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][N][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][O][C][C][C][Ring1][=Branch1] |
CC(C)C[C@](C)(O)CNC(=O)[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C | 2,010,319,734 | [C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(C(=O)N2C[C@@H](C)[C@H](CNC(=O)[C@@H](C)C(C)(C)C)C2)cn1 | 1,490,326,608 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][C][=N][Ring2][Ring1][Branch2] |
CCN(CC1CC1)[C@@H]1CC[C@](N)(CO)[C@@H]1C | 1,984,387,792 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@@H1][C][C][C@][Branch1][C][N][Branch1][Ring1][C][O][C@@H1][Ring1][Branch2][C] |
CCN(CCCNC(=O)C(C)(F)F)C(=O)CO[C@@H]1CCC[C@@H](C)C1 | 1,703,679,965 | [C][C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][O][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
CO[C@@H]1CCC[C@@H](C(=O)C2(O)CC(C)(N)C2)C1 | 1,947,401,393 | [C][O][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][#Branch1][C][Ring1][#C] |
COCC[C@@H]1CNc2c(Cl)ncnc2N1 | 1,958,206,318 | [C][O][C][C][C@@H1][C][N][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][#Branch1][N][Ring1][O] |
COc1ccc(C(=O)N2CC[C@H](N3CCS[C@@H](c4ccccc4F)CC3)C2=O)cn1 | 1,856,971,136 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][C][S][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][N] |
Cc1nnc(N2CC[C@H](C(=O)NCC(F)(F)F)C2)n1C[C@@H]1CCN(CC(F)(F)F)C1 | 1,751,896,835 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][N][Ring2][Ring1][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] |
CCC[C@](O)(CN)c1nccc(Cl)c1F | 1,933,527,843 | [C][C][C][C@][Branch1][C][O][Branch1][Ring1][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
Cc1nc(CCC(=O)N[C@@H](C)CCCNC(=O)c2ccco2)cs1 | 1,679,499,407 | [C][C][=N][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring2][Ring1][#Branch1] |
COC(=O)[C@H]1CN(Cc2c(Cl)cccc2Cl)C2CCN1CC2 | 1,614,683,931 | [C][O][C][=Branch1][C][=O][C@H1][C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][N][Ring1][S][C][C][Ring1][=Branch1] |
O=C(CC1C[C@@H]2CC[C@H]2C1)[C@@H](O)c1ncccn1 | 2,068,711,526 | [O][=C][Branch1][=N][C][C][C][C@@H1][C][C][C@H1][Ring1][Ring2][C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][=N][C][=C][C][=N][Ring1][=Branch1] |
C[C@H](CN)SC[C@H]1CC[C@H](O)CC1 | 1,892,859,925 | [C][C@H1][Branch1][Ring1][C][N][S][C][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1] |
CC/C=C(\C)C(=O)N(CCC)CCNC(=O)Cc1csc(C)n1 | 1,356,540,235 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] |
C=C[C@@](C)(O)CC(=O)N1CCOC2(C1)CN(C(=O)[C@@H]1C[C@H]1CC)C2 | 1,068,389,876 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N] |
CCCCN(C)C[C@@H]1CCN(C(=O)c2cccc3oc(O)nc23)C1 | 1,437,976,367 | [C][C][C][C][N][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][O][C][Branch1][C][O][=N][C][Ring1][#Branch2][=Ring1][=Branch1][C][Ring1][P] |
CC(=O)N1CCC[C@H](C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)C1 | 1,361,437,066 | [C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][C][#N][C][Ring2][Ring1][=Branch1] |
COC(OC)[C@](C)(N)C1=CCCCO1 | 1,933,709,992 | [C][O][C][Branch1][Ring1][O][C][C@][Branch1][C][C][Branch1][C][N][C][=C][C][C][C][O][Ring1][=Branch1] |
CN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2ccc(=O)oc2c1 | 753,169,099 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] |
Fc1ccc2c(c1)CCN([C@@H]1C[C@H]3NCC[C@@H]31)C2 | 2,051,565,856 | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][N][C@@H1][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][Ring1][=C] |
C[C@H]1COC(C)(C)CN1C[C@@H]1C[C@@H](F)CN1 | 2,243,712,840 | [C][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1] |
CN[C@@H](c1cccc(OC)n1)c1c(C)nsc1Br | 2,049,761,150 | [C][N][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][Br] |
CC(C)Cc1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1CC1(C)CCC1 | 1,741,481,827 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][Ring2][Ring1][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
CC(C)COCCN1CC[C@@](C)(NC(=O)c2cc3n(c2)CCCC3)C1 | 1,569,656,750 | [C][C][Branch1][C][C][C][O][C][C][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C] |
C=CCNC(=O)CN[C@@H]1CCCN(C(=O)c2ccc3cccnn23)C1 | 1,210,001,525 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][P] |
CN(C)C[C@H](NN)c1cccc(C2CC2)c1 | 1,936,377,848 | [C][N][Branch1][C][C][C][C@H1][Branch1][Ring1][N][N][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2] |
C[C@H]1[C@@H](NCC(=O)Nc2cnccn2)CCN1C(=O)CSCC#N | 1,178,148,183 | [C][C@H1][C@@H1][Branch1][S][N][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][N][Ring1][S][C][=Branch1][C][=O][C][S][C][C][#N] |
CCC[C@@H](CC)C(=O)N[C@H]1CN(Cc2cn(C)nc2C)CC1(C)C | 1,381,869,427 | [C][C][C][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][Ring1][=N][Branch1][C][C][C] |
CON(C)S(=O)(=O)c1cc(NC(=O)c2cnc(-c3cccnc3)s2)ccc1Cl | 1,126,536,567 | [C][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][Cl] |
Cc1csc(=O)n1CCC(=O)N[C@@H]1CCN([C@H](C(=O)OC(C)(C)C)C(C)C)C1=O | 468,303,276 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][S][=O] |
CCOCn1nc(C)c(C[C@H](C)C(=O)N2CC[C@H](C)[C@H](F)C2)c1C | 632,324,808 | [C][C][O][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][F][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C] |
C[C@@H](c1nc(Cc2ccc(Oc3ncccn3)cc2)no1)c1ccccc1C(F)(F)F | 680,735,616 | [C][C@@H1][Branch2][Ring1][S][C][=N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=N][O][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
c1ccc2c(c1)CCSC[C@H]2N[C@@H]1CNCC2(CCOCC2)C1 | 925,798,119 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][S][C][C@H1][Ring1][Branch2][N][C@@H1][C][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCC1(n2cc(Br)cn2)CC1 | 1,133,516,772 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][C][Branch1][O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][Ring1][=Branch2] |
COc1ccccc1[C@H]1COCCN1C(C)=O | 616,639,057 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][O][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O] |
CC[C@H](C)C(=O)N1CCC([C@H](C)NC(=O)Cc2ccc(C)o2)CC1 | 1,371,159,612 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
Cc1ccc(F)c(CN2CCC[C@@H](NC(=O)CC(C)(C)O)[C@H]2C)c1 | 1,486,174,119 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] |
COC1(CNCc2oncc2C(=O)O)CCC1 | 304,647,397 | [C][O][C][Branch1][S][C][N][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#C] |
CC(C)(C)OC(=O)N1CC(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2ccccn2)C1 | 1,794,651,601 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
CN(CCN(C)C(=O)c1cnn(C(C)(C)C)c1)C(=O)C[C@H]1C=CCC1 | 1,582,934,938 | [C][N][Branch2][Ring1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1] |
C[C@H](C(=O)NC1(C#N)CCC1)N1CCC([C@@H](O)C(=O)NC2CC2)CC1 | 530,340,171 | [C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][#C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
N[C@@H]1COCC[C@H]1Nc1ccnn1C1CCC1 | 1,999,061,158 | [N][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
C=CCCC(=O)N1CC[C@H](NC(=O)c2nc[nH]n2)C(C)(C)C1 | 1,073,451,361 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] |
CCC1(NCc2cncc(C)c2)CCN(C(=O)c2n[nH]cc2C)CC1 | 1,368,595,302 | [C][C][C][Branch1][=C][N][C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1] |
N=C(NO)c1ccccc1NS(=O)(=O)N1CC[C@H](O)C1 | 1,914,176,241 | [N][=C][Branch1][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1] |
C[C@@H]1CC(=O)[C@@H](CN2CC[C@@H](O)[C@@H]2C)[C@@H](C)C1 | 2,251,065,563 | [C][C@@H1][C][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][N][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][Ring1][S] |
C[C@@H](O)[C@H](O)CNC(=O)CCn1nc(O)c2ccccc2c1=O | 1,470,645,709 | [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] |
CNCCCCS(=O)(=O)N(C)[C@H]1CCN(CCOC)C1 | 2,160,076,090 | [C][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][Branch1][C][C][O][C][C][Ring1][=Branch2] |
C[C@H](CNC(=O)c1cccnn1)N(C)C(=O)[C@H]1COCCO1 | 1,411,657,686 | [C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][O][C][C][O][Ring1][=Branch1] |
O=C(COc1ccccc1Br)N[C@@H]1C[C@H]2[C@@H](C1)C2(F)F | 1,773,482,857 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CCCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCO[C@H](c2ccccc2F)C1 | 1,515,104,447 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] |
CC(C)N(Cc1ccccc1)C(=O)C[S@@](=O)C(c1ccc(F)cc1)c1ccc(F)cc1 | 501,206,177 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S@@][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |