smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
N=c1ccc(Cl)c(O[C@H]2CCC[C@H](N)C2)[nH]1 | 2,212,762,463 | [N][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][=N][O][C@H1][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1][NH1][Ring1][#C] |
Cc1cncn1CC(=O)N(C(C)C)C1CC1 | 528,403,510 | [C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CC(C)[C@@H](CCN(C)C(=O)CC(C)(C)C)NC(=O)C1=CCOCC1 | 1,424,393,292 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1] |
C=CCN1CC2(C[C@@H](NC(=O)[C@H]3CCCN3C(C)=O)c3nccn32)C1 | 1,092,414,269 | [C][=C][C][N][C][C][Branch2][Ring1][P][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][C][=N][C][=C][N][Ring1][Branch1][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] |
Cc1ccc(CN2CC(CCO)(NC(=O)[C@H]3CC34CCCC4)C2)cc1 | 1,441,080,761 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][Branch1][Ring2][C][C][O][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][C][Ring1][P][C][=C][Ring2][Ring1][Branch2] |
C=C1CC(C)(C(=O)N2CC[C@@H]3OCCN(CCCO)[C@@H]3C2)C1 | 1,074,333,864 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][O][C][C][N][Branch1][Branch1][C][C][C][O][C@@H1][Ring1][#Branch2][C][Ring1][=C][C][Ring2][Ring1][Branch1] |
CCCCC(=O)NC1(CCO)CN(C(=O)[C@H](C)NC(C)=O)C1 | 1,487,019,917 | [C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][C][=O][C][Ring1][#C] |
CC1CC(N)(C(=O)NC[C@@]23CC[C@H]2CCCN3Cc2ccccc2)C1 | 2,033,073,653 | [C][C][C][C][Branch1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@][C][C][C@H1][Ring1][Ring2][C][C][C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CN(C)c1ccc([C@H](CNC(=O)C2(c3ccc(F)cc3)CC2)c2c[nH]c3ccccc23)cc1 | 909,238,669 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
CNc1ccc(C(=O)NCc2csc(COC)n2)c(Cl)c1 | 1,413,019,426 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][Ring2][C][O][C][=N][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] |
COCC(C)(C)CC(=O)N[C@]1(C)CCN(CC(F)(F)C(F)F)C1 | 1,270,606,966 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Ring1][=N] |
CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C2(CCC2)C1 | 816,856,170 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][S] |
CCC1(CO)CCN(C(=O)NC[C@@]2(c3ccccc3)CCCO2)CC1 | 927,685,559 | [C][C][C][Branch1][Ring1][C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][O][C][C][Ring2][Ring1][#Branch1] |
O=C(Nc1cccc(COCc2ccco2)c1)N1Cc2cccc(Br)c2C1 | 681,174,567 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][O][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][#Branch2] |
O=C(NCc1nc(-c2ccccc2)no1)C(Cl)(Cl)Cl | 4,840,461 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] |
COC(=O)[C@H]1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2ccc(F)cn2)C3)CC1 | 1,793,607,763 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][P][C][C][Ring2][Ring1][O] |
O[C@@H]1CC[C@@H]1CN[C@@H]1CCCc2ncsc21 | 2,212,089,422 | [O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C@@H1][C][C][C][C][N][=C][S][C][=Ring1][Branch1][Ring1][=Branch2] |
C/C(=C\c1cccnc1)C(=O)NC1(c2ccc(NC(=O)c3ccc(F)s3)cc2)CCC1 | 1,786,980,610 | [C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C][Ring2][Ring1][Ring1] |
C[C@H](N)C(C)(C)CC(=O)c1cnc2n1CCC2 | 2,013,087,396 | [C][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] |
Cc1cncc(CNC[C@@H](C)CNC(=O)c2c[nH]cc2C2CC2)c1 | 1,421,749,180 | [C][C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
NC(=O)C(=O)N1CC[C@H](NC(=O)CCOc2ccccc2)C1 | 1,687,902,513 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
Cc1ccncc1C(=O)NC/C=C/CNCc1ccncc1Cl | 1,321,014,601 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl] |
CCN(C[C@@H]1C[C@H]1C1CCOCC1)C1COC1 | 1,910,867,553 | [C][C][N][Branch1][#C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C][C][O][C][Ring1][Ring2] |
CCCCCC(=O)NC[C@H]1CC[C@H](NC(=O)c2ccncc2F)C1 | 1,735,381,361 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][Ring1][#C] |
C#CC[C@H](CCOC)NC(=O)C(=O)N(C)CCCn1ccnc1C | 875,595,878 | [C][#C][C][C@H1][Branch1][Branch1][C][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C] |
CCOc1ccc([C@H](C)NC(=O)N[C@@H]2C[C@@H](OCC)[C@@H]2OC)cc1 | 681,509,936 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][Ring2][O][C][C][C@@H1][Ring1][#Branch1][O][C][C][=C][Ring2][Ring1][Branch1] |
COC[C@@H](CN1C[C@H]2CNC[C@H]1C2)C(C)C | 1,976,843,554 | [C][O][C][C@@H1][Branch1][=C][C][N][C][C@H1][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1][C][Branch1][C][C][C] |
CN(C(=O)[C@H]1C[C@@H]1C1CCCC1)C1CC(O)C1 | 651,726,501 | [C][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch1] |
CO[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)/C=C\C(C)(C)C)CC1)C1CC1 | 1,759,409,623 | [C][O][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][C][C][C][Ring1][Ring1] |
FC(F)(F)C(CNC1=NCCN1)C(F)(F)F | 1,986,267,598 | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][#Branch2][C][N][C][=N][C][C][N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CN1CCN(S(=O)(=O)c2ccc(N[C@@H](c3ccccc3)c3nccn3C)nc2)CC1 | 17,590,116 | [C][N][C][C][N][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N] |
CC(C)(C)OC(=O)NC[C@H]1CN(C(=O)c2cc(O)nc3c2CCCC3)C[C@H]1C(F)(F)F | 1,637,573,931 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F] |
C=C(CBr)COC(=O)[C@@]1(C)CC1(Br)Br | 849,967,731 | [C][=C][Branch1][Ring1][C][Br][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Br][Br] |
O/C(CCc1ccc2c(c1)OCCO2)=N/CC1(O)CCOCC1 | 330,118,976 | [O][/C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][/C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
C[C@H]1C([C@H](O)[C@H](N)c2cnc3n2CCCC3)[C@@H]1C | 2,310,878,585 | [C][C@H1][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][S][C] |
Cc1ccc2c(c1)CCCN2[C@H](C)C(N)=O | 7,214,323 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C@H1][Branch1][C][C][C][Branch1][C][N][=O] |
C[C@@H]1CC(C)(C)C[C@@]12CCNC[C@H]2c1ccccc1Br | 300,194,362 | [C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][#Branch1][C][C][N][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CCn1nnc(Br)c1[C@H](CCC1(F)CCC1)OCCN | 2,293,724,370 | [C][C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][N][C][C][C][Branch1][C][F][C][C][C][Ring1][Branch1][O][C][C][N] |
CS[C@@H]1CC[C@H](N(C)C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)C1 | 1,116,144,066 | [C][S][C@@H1][C][C][C@H1][Branch2][Ring2][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][O] |
CCO[C@H](C(=O)N1CCO[C@H](c2cnn(CC)c2)C1)c1ccccc1 | 191,786,859 | [C][C][O][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H](CNC(=O)C(C1CCC1)C1CCC1)N(C)C(=O)c1cncs1 | 1,486,974,291 | [C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][C][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1] |
Cn1nnc(Br)c1CNC(=O)C1(NC(=O)OC(C)(C)C)CCC(C)(C)CC1 | 2,202,403,937 | [C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
COC12CC([C@H](O)[C@H]3CC[C@@H]4C[C@H]3CO4)(C1)C2 | 2,304,466,946 | [C][O][C][C][C][Branch1][P][C@H1][Branch1][C][O][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
COc1cc(C#N)ccc1S(=O)(=O)N1CCSC[C@@H]1C | 185,677,017 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][C@@H1][Ring1][=Branch1][C] |
CN(C)CCOCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2c1cnc(C#N)cn1 | 1,092,994,163 | [C][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
C[C@H]1CCC2(CC2)N([C@@H]2CCOC2=O)C1 | 1,961,069,003 | [C][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][Branch1][=Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=O][C][Ring1][=C] |
CS[C@H](C)[C@H](N)C(=O)C[C@@H]1C[C@@H]1C | 1,878,160,237 | [C][S][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C@@H1][Ring1][Ring1][C] |
Cc1cc([C@@H](NN)[C@H]2CCOCC2(C)C)ccn1 | 2,069,412,146 | [C][C][=C][C][Branch2][Ring1][C][C@@H1][Branch1][Ring1][N][N][C@H1][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=N][Ring1][P] |
CCCc1ocnc1CNCC[C@H](C)O | 1,958,693,370 | [C][C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][C][C@H1][Branch1][C][C][O] |
CCC[C@@](C)(CC)C(=O)N[C@@H]1CCCN(Cc2cnnn2CC)C1 | 1,373,383,128 | [C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][O][C][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][=C] |
C#CCN(CC#CC)CC(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 | 490,853,836 | [C][#C][C][N][Branch1][Branch1][C][C][#C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] |
CNC[C@@H](C(C)C)N(C)C[C@H](C)OC | 308,543,220 | [C][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][C] |
CCCN(C(=O)COc1ccc(C)cc1OC)[C@@H](c1cccnc1)c1ccc(F)cc1F | 524,835,476 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
OCc1ccnc(NC[C@@H]2C[C@H]3CC[C@@H]2C3)n1 | 2,298,625,230 | [O][C][C][=C][C][=N][C][Branch1][=C][N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][=N][Ring1][#C] |
CO[C@@H]1CCC[C@]1(CN)N1CC2CC(C2)C1 | 1,978,287,578 | [C][O][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][Ring1][C][N][N][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Ring1][#Branch1] |
Cc1occc1C(=O)Nc1cc(NC(=O)c2ccc(Oc3ccccc3)nc2)ccc1F | 512,804,985 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][F] |
CO[C@@H]1CC[C@@H]1CC1(O)[C@@H](C)CNC[C@@H]1C | 2,211,368,756 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][Branch1][C][O][C@@H1][Branch1][C][C][C][N][C][C@@H1][Ring1][Branch2][C] |
C[C@@H]1CNCC[C@]1(O)c1ncn2ccccc12 | 2,247,187,810 | [C][C@@H1][C][N][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][N][=C][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(Cl)c(Cl)c1 | 13,489,821 | [O][=C][Branch2][Ring2][#Branch2][N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
Cc1cccc([C@H](O)[C@@H](N)[C@@H]2[C@@H](C)[C@H]2C)n1 | 1,938,281,453 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][=N][Ring1][#C] |
CN[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N1C[C@H]2OCC[C@@H]2C1 | 2,004,636,848 | [C][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
CCCN(C)CC(C)(C)NC(=O)Nc1ccccc1C[S@@](C)=O | 596,836,605 | [C][C][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S@@][Branch1][C][C][=O] |
Cc1cccc(C[C@@H](N)c2ncn(C)n2)c1 | 74,112,910 | [C][C][=C][C][=C][C][Branch1][S][C][C@@H1][Branch1][C][N][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][#C] |
Cc1nc(N2CC[C@H](CO)C(F)(F)C2)cn1C | 2,214,171,591 | [C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C@H1][Branch1][Ring1][C][O][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch2][=C][N][Ring1][#C][C] |
C[C@@H]1COC[C@H](C)[C@H]1NCC(C)(F)F | 926,486,331 | [C][C@@H1][C][O][C][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][N][C][C][Branch1][C][C][Branch1][C][F][F] |
Cc1cc(Br)c(S(=O)(=O)NCCC(=O)NC(N)=O)cc1Br | 480,852,460 | [C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring1][Br] |
C=C(C)CN1C[C@H](O)[C@H](NC(=O)C2(c3ccccc3)CCC2)C1 | 1,083,620,765 | [C][=C][Branch1][C][C][C][N][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
CC[C@@H]1C[C@H]1CO[C@@H]1CC[C@H](C)[C@](N)(CO)C1 | 1,910,857,978 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][O][C@@H1][C][C][C@H1][Branch1][C][C][C@][Branch1][C][N][Branch1][Ring1][C][O][C][Ring1][#Branch2] |
CC[C@H](C(=O)NC1CN(C(=O)c2c(C)ncnc2O)C1)N(C)C | 1,374,720,911 | [C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][O][C][Ring1][=C][N][Branch1][C][C][C] |
CCOC(=O)C1=C(CN2CC[C@H](N3CCCC3=O)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 | 761,114,326 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][O][N][C][=Branch1][C][=O][N][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CC(C)CN(CCC#N)Cc1cnc2ccc(-c3nn[nH]n3)cn12 | 824,255,745 | [C][C][Branch1][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][N][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][N][Ring1][=C][Ring1][O] |
Cc1cc(N(C)[C@H]2CCCNC2=O)ccc1N | 2,004,247,652 | [C][C][=C][C][Branch1][=C][N][Branch1][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][#C][N] |
CCc1cc(C)c(C(=O)NC[C@H](C2CC2)N(C)C(=O)C(C)(F)F)o1 | 1,383,577,286 | [C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][O][Ring2][Ring1][=Branch1] |
CN1C(=O)Cc2c(/C=C/CN)cccc21 | 258,052,727 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch1][/C][=C][/C][N][C][=C][C][=C][Ring1][#Branch2][Ring1][=C] |
CCCCN(C)CCn1c([C@@H]2CCCCO2)nnc1N1CCSC2(CCOCC2)C1 | 1,745,432,641 | [C][C][C][C][N][Branch1][C][C][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][S][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
CC[S@](=O)CCC(=O)N1CCCC[C@H]1C1CCN(C(=O)c2nccnc2OC)CC1 | 1,828,781,199 | [C][C][S@][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][Ring1][S] |
CCCN[C@H]([C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(C)(CC)CC | 701,646,372 | [C][C][C][N][C@H1][Branch2][Ring1][Branch2][C@H1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Branch1][C][C][Branch1][Ring1][C][C][C][C] |
CCCN(C(=O)c1cccs1)C1CCN(C(=O)c2csc3cc(C)ccc23)CC1 | 480,352,498 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
Cc1cc(C(N)=O)ccc1O[C@H]1CCC[C@H]1N | 383,148,106 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C][C@H1][Ring1][Branch1][N] |
COC[C@@H]1CCN1C(=O)Nc1nnc(-c2cc(F)ccc2C)s1 | 297,011,279 | [C][O][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][S][Ring1][=N] |
CCOC1(CN[C@]2(C)CCC[C@]2(C)O)CC1 | 1,979,435,297 | [C][C][O][C][Branch1][P][C][N][C@][Branch1][C][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][O][C][C][Ring1][=N] |
CC(C)(C)OC(=O)NC[C@@]1(CNCc2cccnc2O)CC12CCC2 | 1,966,052,597 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][=N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Ring1][=N][C][C][C][Ring1][Ring2] |
C/C=C/CNC(=O)C1=C(C)C(C)(C)OC1=O | 863,118,277 | [C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][=O] |
C#CCNC(=O)CC(=O)NC1[C@H]2CN(c3nc(C(C)C)ns3)C[C@H]12 | 1,093,266,751 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][S][Ring1][Branch2][C][C@H1][Ring1][=C][Ring1][=N] |
CCN(C(=O)Nc1cc(NC(=O)C(C)(C)C)ccc1C)[C@@H](C)Cc1ccc(OC)cc1 | 481,400,769 | [C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
C/C=C(\C)C(=O)N(CCN(C)[C@H](C)C(=O)NC1CCCC1)C(C)C | 1,284,530,879 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)NCC[C@H](NC(=O)CCN/C(O)=C1\N=CC=CC1=O)C(F)(F)F | 1,162,046,096 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][/C][Branch1][C][O][=C][\N][=C][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)=CCN[C@@H]1CN(C(=O)c2cccc3c2OCCCO3)C[C@@H]1C | 1,502,748,003 | [C][C][Branch1][C][C][=C][C][N][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][C][C] |
COc1cnc([C@H](N)CCOC2CC2)nc1 | 1,979,070,099 | [C][O][C][=C][N][=C][Branch1][=N][C@H1][Branch1][C][N][C][C][O][C][C][C][Ring1][Ring1][N][=C][Ring1][=C] |
OCCCNCCSC(F)(F)F | 123,330,489 | [O][C][C][C][N][C][C][S][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)(C)OC(=O)N1CC[C@](C)([C@H](O)[C@@H](N)CC[C@@H]2CC2(F)F)C1 | 2,022,143,507 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][P] |
Cc1ncnc([C@H](O)[C@H]2OCC[C@H]2C)c1C | 1,898,078,071 | [C][C][=N][C][=N][C][Branch1][=N][C@H1][Branch1][C][O][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=C][Ring1][=C][C] |
Cc1cc(Br)sc1[C@@H](O)[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F | 2,309,099,062 | [C][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CC[C@@H](C)N(C)C[C@@](N)(C(=O)O)C1(Cl)CC1 | 1,995,067,130 | [C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C@@][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][C][C][Ring1][Ring2] |
CC(C)(C)OC(=O)NC[C@H]1C[C@H]1CNCc1nccn1C(C)(C)C | 2,015,701,037 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)[C@H](C(=N)N)N(C)C[C@@H](C)C1CC1 | 1,960,019,998 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
CCN[C@@H](C)CCN(C)[C@@H](C)COC | 43,969,341 | [C][C][N][C@@H1][Branch1][C][C][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][O][C] |
CC(C)CCC(=O)N1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | 1,506,230,924 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] |
C[C@@]1(C(=O)N2CCC[C@@H]2c2cccnc2)CCN1 | 1,912,920,971 | [C][C@@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Ring1][P] |
C[C@@H]1CCOCCN1C(=O)C1CCN(c2nc3ccccc3o2)CC1 | 367,647,161 | [C][C@@H1][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] |