smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCCCOCC(=O)N1C[C@H](N=c2cc[nH]cc2C#N)C[C@@H]1C | 1,123,147,515 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C][C@@H1][Ring1][=C][C] |
CCCNc1cc(C(F)F)nc2cc(F)c(Br)cc12 | 130,937,235 | [C][C][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][#C][Ring1][Branch2] |
CC12CC(C1)[C@H](C[C@](C)(O)c1ccncn1)CO2 | 2,316,117,248 | [C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@H1][Branch1][P][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][O][Ring1][P] |
CCS(=O)(=O)CCCNC(=O)c1cccnc1Oc1ccc(F)cc1Br | 1,536,218,905 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] |
C[C@H](C(=O)NCC[C@@H]1CCN(Cc2ccon2)C1)c1cccs1 | 1,443,248,465 | [C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] |
O=C(CCN1CCCC1)N1CCO[C@@]2(CCN(C(=O)c3cc(-c4cccnc4)[nH]n3)C2)C1 | 1,779,612,317 | [O][=C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][N][C][C][O][C@@][Branch2][Ring1][S][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CCOC(=O)C1=C(COc2ccc(S(=O)(=O)N3CCCCC3)cc2)NC(=O)N[C@@H]1C | 743,545,030 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][N][C@@H1][Ring2][Ring1][Branch2][C] |
C[C@@H]1O[C@H](C)[C@H](CN(C)C[C@H]2C[C@@H](N)C2)[C@H]1C | 701,270,108 | [C][C@@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][S][C][N][Branch1][C][C][C][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][C@H1][Ring1][#C][C] |
NC(=O)[C@H]1CCN(S(=O)(=O)c2ccc(Br)c(Cl)c2)c2ccccc21 | 533,895,659 | [N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] |
Cn1ccnc1[C@@H](NC(=O)N1CCC(CC(=O)N2CCCC2)CC1)c1ccc(F)c(F)c1 | 1,471,553,949 | [C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
C[C@@H]1CCC=C[C@H]1NC(=O)[C@H]1C[C@H](C(=O)O)C1 | 2,300,434,559 | [C][C@@H1][C][C][C][=C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] |
CCCn1ncnc1C[C@H](O)COC(C)C | 160,809,328 | [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][C] |
C[C@H](F)CCNC(=O)C[C@H](N)C1CCCC1 | 718,626,768 | [C][C@H1][Branch1][C][F][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][C][C][C][C][Ring1][Branch1] |
C[C@@H]1[C@H](C[C@@H](N)[C@@H](NC(=O)OC(C)(C)C)c2cnn(C)c2)C1(F)F | 1,946,469,296 | [C][C@@H1][C@H1][Branch2][Ring1][P][C][C@@H1][Branch1][C][N][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Branch1][Branch1][C][F][F] |
C=C/C(C)=C\CC(=O)NC1(CNC(=O)[C@@H]2CC[C@H](OC)C2)CCCC1 | 1,297,531,757 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][S] |
CSc1c(Br)c(OC(F)F)cc2sccc12 | 396,246,435 | [C][S][C][=C][Branch1][C][Br][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][S][C][=C][C][Ring1][=C][=Ring1][Branch1] |
COC[C@H](C)CN[C@@H]1C[C@@H]2C[C@H]1[C@H]1C[C@H]21 | 1,961,843,152 | [C][O][C][C@H1][Branch1][C][C][C][N][C@@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1] |
CN(CC1(CO)CC1)c1cc(Br)nc(C(C)(C)C)n1 | 1,915,528,213 | [C][N][Branch1][O][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][=C][C][Branch1][C][Br][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][O] |
CCCNC[C@@H]1CC[C@@H]1N1CC(C)(OC)C1 | 382,928,185 | [C][C][C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1] |
C[C@H](NC(=O)[C@@]12C[C@@H](N)[C@@H]1C2)[C@@H]1C[C@H]2CC[C@H]1C2 | 2,308,811,017 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@][C][C@@H1][Branch1][C][N][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CN[C@H](C(=O)O)[C@@H](C)Sc1nc(C)cs1 | 698,510,200 | [C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] |
C[C@@H](O)c1ccc(CNC(=O)C(=O)NCc2cccc(NC(=O)[C@H]3CCCO3)c2)cc1 | 793,640,236 | [C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][N] |
Cc1nocc1CCc1ccc(C=O)n1C | 75,143,498 | [C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][N][Ring1][#Branch1][C] |
CN1CCCc2cc(NC(=O)NNc3ncc(F)cc3F)ccc21 | 296,564,442 | [C][N][C][C][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] |
CCN[C@H](c1cc(F)c(Cl)c(Cl)c1)c1cscc1OC | 2,380,489,584 | [C][C][N][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][O][C] |
CN(C(=O)[C@@H](O)CCN)[C@@H]1CCCC(C)(C)C1 | 2,012,309,443 | [C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][N][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
Cc1cc(CO)cc(C)c1CNC(=O)[C@H](O)[C@@H](C)c1ccccc1F | 928,467,506 | [C][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
C#CCNC(=O)CN1CC[C@H](N(CC)C(=O)c2cnn(CCF)c2)C1 | 1,753,460,702 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring2][C][C][F][C][=Ring1][Branch2][C][Ring2][Ring1][C] |
C[C@H](CCC1CC1)NCCSCCO | 1,907,332,268 | [C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][C][S][C][C][O] |
N[C@@H](C1CC(C2CC2)C1)[C@H](O)c1cncnc1 | 2,008,616,806 | [N][C@@H1][Branch1][=C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C@H1][Branch1][C][O][C][=C][N][=C][N][=C][Ring1][=Branch1] |
C[C@H](C(=O)N1CC[C@@H](CNC(=O)c2ccc(CC#N)cc2)[C@H]1c1cccnc1)N1CCN(C)CC1 | 1,811,365,400 | [C][C@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1nccn1CCN(C)C(=O)c1occc1N | 2,041,874,600 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N] |
C#CCCN1C[C@@H]2CCN(C(=O)c3cn(C[C@@H]4CCOC4)nn3)[C@@H]2C1 | 1,076,412,143 | [C][#C][C][C][N][C][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][N][=N][Ring1][O][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] |
Cc1ccc(CN(CCc2ccccc2)C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)s1 | 27,095,264 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][S][Ring2][Ring1][#C] |
Cc1ccc(N2C(=O)CC[C@@H](C(=O)NCCN=S(C)(C)=O)[C@H]2c2cccs2)cc1 | 1,652,323,177 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][N][=S][Branch1][C][C][Branch1][C][C][=O][C@H1][Ring1][P][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][N] |
CC(C)(C)OC(=O)CC[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@@H](OC(C)(C)C)[C@H]2n2cccn2)CO1 | 1,128,983,850 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C@@H1][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=Branch2][N][C][=C][C][=N][Ring1][Branch1][C][O][Ring2][Ring1][=Branch1] |
CC(C)c1nc(O)cc(O[C@]23CNCC[C@@H]2C3)n1 | 2,051,481,299 | [C][C][Branch1][C][C][C][=N][C][Branch1][C][O][=C][C][Branch1][=N][O][C@][C][N][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][=N][Ring1][#C] |
CC(C)(C)OC(=O)N1CCC2(CC1)CC(N[C@@H](CCO)C(F)F)C2 | 1,918,529,341 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][O][C][Branch1][C][F][F][C][Ring1][=C] |
CC1(C)CO[C@H]2CN(Cc3ccccc3)C[C@@H]2N1 | 76,691,149 | [C][C][Branch1][C][C][C][O][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][N][Ring1][P] |
COC[C@](O)(C(=O)[C@H]1CCC1(C)C)C1CC1 | 1,938,114,519 | [C][O][C][C@][Branch1][C][O][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
C=C/C=C/CC(=O)NCC(=O)N(CC)OCC | 1,645,497,435 | [C][=C][/C][=C][/C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][O][C][C] |
O=C(Nc1ccc(I)c(Cl)c1)c1ccn(CCn2cccn2)n1 | 1,134,656,633 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][=C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][=Ring1][N] |
Cc1ccc([C@H](O)CN2CCC[C@@H](O)[C@@H]2C)cc1 | 2,026,947,000 | [C][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][N][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][C][=C][Ring1][P] |
CCN(CCCNC(=O)[C@H]1C[C@@]1(C)C(C)C)C(=O)Cc1cc(C)on1 | 1,577,653,835 | [C][C][N][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] |
CC[C@](C)(O)[C@@H](N)C[C@@H]1C[C@@H]2CC[C@H]1O2 | 1,960,816,600 | [C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
C=CCCOCC(=O)NCCN(CCO)C(=O)[C@H]1CCO[C@@H](C)C1 | 1,058,565,848 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
CC[C@H](F)CN1CC([C@@H](C)NC(=O)Cn2c(C)nc3ccccc32)C1 | 1,506,615,713 | [C][C][C@H1][Branch1][C][F][C][N][C][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
COc1cc(N(C2CC2)C2CCN(C(=O)c3c(C)oc(=O)c4ccccc34)CC2)ncn1 | 1,890,847,653 | [C][O][C][=C][C][Branch2][Ring2][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][=N][C][=N][Ring2][Ring1][=C] |
COC1(CN[C@@H]2C[C@@H]3CC=CC[C@@H]3C2)CN(C(=O)OC(C)(C)C)C1 | 1,997,781,472 | [C][O][C][Branch1][S][C][N][C@@H1][C][C@@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1] |
Cc1nc(CC(=O)N[C@H]2C[C@H](CNCCc3ccccc3)C2)cs1 | 1,330,693,298 | [C][C][=N][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][S][Ring2][Ring1][#Branch1] |
N[C@@H]1COC[C@H]1Oc1ccc(Cl)c(F)c1 | 1,929,013,774 | [N][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] |
N#CC1(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)CCCCC1 | 302,758,356 | [N][#C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][#Branch1] |
CCN(C)c1nnc(C2CCN(C(=O)OC(C)(C)C)CC2)n1CCS(=O)(=O)N(C)C | 1,501,469,098 | [C][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][Ring2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] |
O=C(CC1CCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3nn[nH]c3c1)CCO2 | 1,839,628,426 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C] |
CC[C@H](CN(C)C[C@@H](N)C(C)C)OC | 1,887,655,800 | [C][C][C@H1][Branch1][S][C][N][Branch1][C][C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C][O][C] |
CCOCC(=O)NC[C@@H]1CCCCCN1C(=O)[C@@H]1C[C@H]1C(C)(C)C | 1,443,132,627 | [C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccc(CCc2nnc(N3CC[C@@H](C(N)=O)C3)n2CC2(N(C)C)CCC2)cc1 | 1,697,402,016 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][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][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
COC1CCC(N(C)C(=O)c2cc(-c3ccncc3)nn2C)CC1 | 906,711,994 | [C][O][C][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][C][Ring2][Ring1][=Branch1] |
C=C(C)CNC(=S)N1CC[C@@H](N2CCN(C)CC2)[C@@H](C)C1 | 763,300,965 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=S][N][C][C][C@@H1][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Ring1][=C] |
CNC[C@@]1(C[C@@H](O)CO)CCC[C@@H](C)C1 | 1,960,810,805 | [C][N][C][C@@][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][C][C][C@@H1][Branch1][C][C][C][Ring1][N] |
O=C(Nc1ccc2[nH]nc(NC(=O)c3cc[nH]c3C3CCC3)c2c1)c1cc[nH]c1C1CCC1 | 486,905,054 | [O][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][P][=C][Ring2][Ring1][Branch1][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
CN[C@@H](c1cnccn1)[C@@H](O)CC(C)C | 1,929,366,041 | [C][N][C@@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][Branch1][C][C][C] |
COc1ccccc1CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cn4ncccc4n3)C2)C1 | 1,777,954,942 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1] |
CN(CCn1cccc1)CCC(C)(C)CN | 1,981,109,164 | [C][N][Branch1][#Branch2][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N] |
Nc1ccsc1C(=O)N1CCSCC1 | 40,301,908 | [N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1] |
Cc1cccc(Cl)c1NC(=O)CNCC[C@H](C)NC(=O)C(C)C | 1,732,673,755 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] |
CC[C@H](CNC(=O)c1cc(C2CC2)[nH]n1)NCC#CCOC | 1,753,487,709 | [C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][N][C][C][#C][C][O][C] |
COC[C@@]1(C)COCCN1[C@@H](CN)C(C)(C)C | 2,002,849,536 | [C][O][C][C@@][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CCN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CCO1 | 928,537,769 | [C][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C][C][C][O][Ring2][Ring1][#Branch1] |
CN(C[C@H](O)CNC(=O)CC(C)(C)C)C(=O)CCCCC(C)(C)C | 1,511,546,379 | [C][N][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
O=C(COC(=O)[C@H]1C[C@H]1c1cc(F)ccc1F)NCc1ccc(C(=O)N2CCCC2)cc1 | 745,234,534 | [O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] |
C[C@H]1CCN(c2nccc(C(=O)O)c2N)[C@H]1C | 380,745,324 | [C][C@H1][C][C][N][Branch1][P][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N][C@H1][Ring1][#C][C] |
CO[C@H](C)[C@@H](C)NC(=O)[C@](C)(N)C1CCCC1 | 2,024,560,617 | [C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][C][C][C][C][Ring1][Branch1] |
CCc1ccoc1C(=O)N(CCCNC(=O)c1ccn(C)c1)C(C)C | 1,721,259,621 | [C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][C] |
O=C(O)C1(N2CCCC3(CC3)S2(=O)=O)CS(=O)(=O)C1 | 2,345,876,528 | [O][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][S][Ring1][Branch2][=Branch1][C][=O][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][S] |
C=CCCCNC[C@@H]1CN(C(=O)Cn2ccc(C)n2)C[C@H]1C | 1,106,676,492 | [C][=C][C][C][C][N][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][C@H1][Ring1][=C][C] |
CC(C)NCC1(Cc2cncnc2)CCOCC1 | 2,058,406,746 | [C][C][Branch1][C][C][N][C][C][Branch1][#Branch2][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][=N] |
CC(C)(CO)N[C@H]1CCOC2(CCOCC2)C1 | 94,367,537 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
CC[C@@H](CNC(=O)[C@@H](CC)CC1CCCC1)NC(=O)c1cocn1 | 1,399,101,368 | [C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1] |
COC[C@@H]1C[C@@H]1N[C@H]1CCOCC12CCC2 | 1,895,276,326 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][N][C@H1][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
O=C(N=c1cc[nH]cc1-c1ccccc1)c1cnc2nccnc2c1 | 1,536,393,041 | [O][=C][Branch2][Ring1][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
O=C(c1nccc2ccsc12)N1CCC(N2CCCCC2=O)CC1 | 626,140,478 | [O][=C][Branch1][=C][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][=N] |
O=C(N[C@H](CF)c1ccc(F)cc1)C(=O)N(CC1CC1)CC1CC1 | 1,330,453,438 | [O][=C][Branch2][Ring1][C][N][C@H1][Branch1][Ring1][C][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1] |
CN(C)[C@@H]1CC[C@@H]2[C@@H](C1)OCCN2C(=O)[C@H]1Cc2ccc(Cl)cc21 | 632,025,184 | [C][N][Branch1][C][C][C@@H1][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=Branch2] |
COc1ccc(CCN2[C@@H](C)CC[C@H]2C(=O)O)c(Br)c1 | 2,364,926,053 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
COc1cc(OC)cc(C(=O)NCCn2cc(C#N)c(O)nc2=O)c1 | 1,364,108,262 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][O][=N][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][#Branch1] |
COCC(COC)C[C@@H](O)[C@@H]1CCCSC1 | 1,992,695,757 | [C][O][C][C][Branch1][Ring2][C][O][C][C][C@@H1][Branch1][C][O][C@@H1][C][C][C][S][C][Ring1][=Branch1] |
CC[C@H](C)N(CC(=O)NC[C@]1(C)CCC[C@@H]1O)C(=O)OC(C)(C)C | 2,249,883,248 | [C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)N1CCC[C@H](NS(=O)(=O)C[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)C1 | 1,662,910,861 | [C][C][Branch1][C][C][N][C][C][C][C@H1][Branch2][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][O] |
CC[C@H](F)CN1CC(CNC(=O)Cc2csc(C(C)(C)C)n2)C1 | 1,419,035,218 | [C][C][C@H1][Branch1][C][F][C][N][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][Ring2][Ring1][C] |
FC[C@@H]1CCCN([C@H]2CO[C@]3(CCNC3)C2)C1 | 2,023,474,798 | [F][C][C@@H1][C][C][C][N][Branch1][S][C@H1][C][O][C@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][#C] |
CC1(C)CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C[C@@H](N)c4cccnc4)C3)C2)C1 | 1,840,223,980 | [C][C][Branch1][C][C][C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=C] |
N#Cc1ccc(C(=O)NCC2(NC(=O)CC3CC3)CCCC2)[nH]1 | 1,388,197,282 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N][NH1][Ring2][Ring1][Branch1] |
CCCn1c(Cc2ccccc2OC)nnc1N1CCO[C@H](CNC(=O)OC(C)(C)C)C1 | 1,766,058,642 | [C][C][C][N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][=C][Ring1][=C][N][C][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
C[C@H]1C[C@H](N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)C[C@@H](C)N1C | 2,166,900,016 | [C][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][C][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring1][O][C][C@@H1][Branch1][C][C][N][Ring2][Ring1][C][C] |
COC(C)(C)CCNCC12CC(CCN1)C2 | 1,902,077,323 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C][C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@H](NCc1cncs1)[C@H]1CCCN(C)C1 | 164,655,255 | [C][C@H1][Branch1][#Branch2][N][C][C][=C][N][=C][S][Ring1][Branch1][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] |
CC(C)[C@]1(C)C[C@H]1NC[C@]12C[C@](N)(C1)[C@H](C)O2 | 2,247,298,908 | [C][C][Branch1][C][C][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][N][C][C@][C][C@][Branch1][C][N][Branch1][Ring2][C][Ring1][Branch1][C@H1][Branch1][C][C][O][Ring1][Branch2] |
CN1Cc2ccccc2C[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnccc1F | 1,795,987,886 | [C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][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][N][=C][C][=C][Ring1][=Branch1][F] |
COC[C@H]1C[C@@H](NCc2cccc(N)c2F)C1 | 714,264,405 | [C][O][C][C@H1][C][C@@H1][Branch1][#C][N][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][F][C][Ring1][=C] |