smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(NC[C@@H]1CCN(C(=O)[C@@H]2CCc3ccoc3C2)[C@H]1c1cccnc1)[C@@H]1C[C@H](O)CN1 | 1,807,681,369 | [O][=C][Branch2][Ring2][=Branch1][N][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=Branch2][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1] |
CCC[C@](CO)(CN1CC[C@@H]2C[C@@H]21)NC(C)C | 2,026,453,657 | [C][C][C][C@][Branch1][Ring1][C][O][Branch1][N][C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][N][C][Branch1][C][C][C] |
COC[C@@H](C)N(C)C[C@H]1CCCCCN1 | 251,021,409 | [C][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1] |
CCCOc1ccc(CNC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c(C)c1 | 564,270,372 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][O] |
COc1ncc([C@@H](N)[C@@H]2CCC=CO2)cc1F | 2,213,429,500 | [C][O][C][=N][C][=C][Branch1][=N][C@@H1][Branch1][C][N][C@@H1][C][C][C][=C][O][Ring1][=Branch1][C][=C][Ring1][=C][F] |
CO[C@H](C)CNCC[C@H]1CCCC[C@@H]1O | 1,975,318,076 | [C][O][C@H1][Branch1][C][C][C][N][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O] |
C[C@H]1CCNC[C@H]1CN(C)Cc1ccnnc1 | 2,251,597,060 | [C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=N][N][=C][Ring1][=Branch1] |
C[C@H](C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C(C)(F)F)CC2)[C@@H]1SC(=N)NC1=O | 1,817,252,131 | [C][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][=C][C@@H1][S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O] |
C[C@H](Nc1ccc(N(C)C)cc1)C1CNC1 | 686,251,030 | [C][C@H1][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][N][C][Ring1][Ring2] |
COC(=O)c1cc(NCC(=O)Nc2cc(-n3nnnc3C)ccc2F)c(OC)c(OC)c1 | 471,652,966 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Ring1][N][F][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] |
CC(C)(C)OC(=O)COCCN1CCCCC1 | 1,964,103,470 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
C[C@H](NC(=O)CCn1cccc1)[C@@H](C)NCc1cc(F)cc(F)c1 | 1,368,899,145 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
C=CCN[C@@H]1CCN(C(=O)c2nccn3cc(C)nc23)C[C@@H]1C | 1,036,252,342 | [C][=C][C][N][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][Branch1][C][C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][C] |
C[C@@H]1SCC[C@H]1Nc1c(F)ccc(NC(=O)OC(C)(C)C)c1F | 1,939,589,140 | [C][C@@H1][S][C][C][C@H1][Ring1][Branch1][N][C][=C][Branch1][C][F][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][F] |
C/C=C(/C)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1[C@@H](O)CCN1Cc1ccccc1)CCO2 | 1,783,082,472 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][=Branch1] |
CC(=O)NC(C)(C)C(=O)NC[C@H]1CCN(C(=O)c2c(F)cncc2F)[C@@H]1c1cccnc1 | 1,803,593,110 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][F][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
N[C@H](CO)COCc1cc2ccccc2cn1 | 1,946,089,916 | [N][C@H1][Branch1][Ring1][C][O][C][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2] |
CCc1nc(CN2CCN(C(=O)CCCCNC(=O)OCc3ccccc3)CC2)cs1 | 1,464,445,507 | [C][C][C][=N][C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][=C][S][Ring2][Ring1][=N] |
CC[C@H](O)[C@H](C)N[C@@H]1CNCC[C@H]1CC | 1,959,789,194 | [C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C] |
CN[C@@H](CCC(F)(F)F)C12CC(NC(=O)OC(C)(C)C)(CO1)C2 | 2,243,090,638 | [C][N][C@@H1][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][Branch1][C][O][Ring1][=N][C][Ring1][=C] |
C[C@@H]1CN(c2ccnc(C(=O)N[C@@H]3CCCC3(F)F)c2)C[C@@H](C)O1 | 644,267,354 | [C][C@@H1][C][N][Branch2][Ring1][O][C][=C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][=C][Ring1][S][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
CCOc1ncnc(NCc2ccoc2)c1N | 125,931,301 | [C][C][O][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][=N][N] |
C[C@@H](O[C@@H]1CN[C@H](C(=O)O)C1)c1ccccc1 | 1,906,665,840 | [C][C@@H1][Branch1][S][O][C@@H1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCn1ccnc1C(=O)[C@@H](O)[C@@H]1CC12CC2 | 1,943,310,120 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
Cc1cc(C(=O)NC[C@@H]2COCCN2C(=O)OC(C)(C)C)cc(S(N)(=O)=O)c1C | 1,557,882,834 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C] |
C[C@H](N(C)Cc1cccn2nccc12)C(C)(C)N | 2,076,561,435 | [C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C][=C][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][N] |
C[C@H]1CC(F)(F)CN1C(=O)[C@]1(C)CCCCN1 | 1,967,362,695 | [C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1] |
CCn1cc(N2CC[C@H](O)[C@@H](F)C2)nc1C | 2,210,853,258 | [C][C][N][C][=C][Branch1][#C][N][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][F][C][Ring1][Branch2][N][=C][Ring1][=N][C] |
COc1ccnc(COC2CC(CN)C2)c1C | 2,217,308,203 | [C][O][C][=C][C][=N][C][Branch1][=N][C][O][C][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch1][=C][Ring1][=C][C] |
Cc1ccc(CC(=O)N2CCO[C@]3(CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C3)C2)o1 | 1,783,712,130 | [C][C][=C][C][=C][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][S][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=C] |
CN1C[C@H]2CN(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C[C@@H]2C1 | 1,890,645,247 | [C][N][C][C@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C@@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] |
CCNCCC(=O)Nc1c(C)ccnc1C | 304,606,858 | [C][C][N][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][C] |
CCc1ccccc1OCc1nnc(N2CCN(C)C(=O)[C@@H]2C)n1C[C@]1(O)CCN(C)C1 | 1,292,615,782 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][S][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C][N][Ring1][=C][C][C@][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1] |
C/C=C(\C)C(=O)N[C@H]1CCCN([C@H](C)C(=O)Nc2ccccc2F)C1 | 1,713,796,517 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][C] |
CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)NCc2ccc3c(c2)CCS3(=O)=O)c1 | 532,062,041 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2] |
CCOCCCn1nnc(C=O)c1C(F)F | 958,754,132 | [C][C][O][C][C][C][N][N][=N][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch1][C][Branch1][C][F][F] |
CN[C@H](c1ccc(OC)nn1)c1ncccc1C | 2,043,371,463 | [C][N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C] |
COc1cc(C(=O)NC[C@H](CO)N[C@@H](C)c2ncccn2)on1 | 1,441,699,229 | [C][O][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1][O][N][=Ring2][Ring1][Branch1] |
COc1ccc(CN2C(=NC(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC | 254,843,134 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][=N][=N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][O][C] |
Cc1occc1C(=O)NC[C@@]1(NC(=O)C(F)F)CCCC[C@H]1C | 1,375,393,980 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][C][C][C][C@H1][Ring1][N][C] |
CCc1nnc(CN(C)CCOCCN(C)C(=O)C(N)=O)o1 | 1,707,228,835 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][N][=O][O][Ring2][Ring1][Ring2] |
CO[C@@H]1CCC[C@@H]1C(=O)N[C@H]1C[C@@H](NC(=O)CNC(C)=O)C1 | 1,428,254,257 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][Ring1][N] |
CC[C@H](NCCC[C@H](C)O)[C@H](C)CN(C)C | 2,245,068,806 | [C][C][C@H1][Branch1][#Branch2][N][C][C][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C] |
CCCc1nc(CNC[C@H](C)NC(=O)[C@@]2(C)CCCOC2)cs1 | 1,374,954,816 | [C][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring2] |
CC1CCC(OCC(=O)NC/C=C/CNCc2ccns2)CC1 | 1,274,630,546 | [C][C][C][C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=C][C][=N][S][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] |
C[C@H](C[C@@H](O)[C@]1(CN)CCOC1)c1ccccc1 | 91,913,761 | [C][C@H1][Branch1][P][C][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][N][C][C][O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCC#CCN1CCO[C@@H](CNC(=O)CC2CC(F)(F)C2)C1 | 1,753,655,204 | [C][O][C][C][#C][C][N][C][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][Ring1][P] |
CCOC1(CNCc2ccc(=N)[nH]c2)CC1 | 1,979,433,334 | [C][C][O][C][Branch1][#C][C][N][C][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][C][C][Ring1][=N] |
CC(C)[C@H](N)CN(C)CC1CCN(C)CC1 | 63,125,108 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
C[C@@H]1[C@H](CN2C[C@H](CN)OC(C)(C)C2)C1(F)F | 1,946,467,382 | [C][C@@H1][C@H1][Branch2][Ring1][Ring2][C][N][C][C@H1][Branch1][Ring1][C][N][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][Ring1][=C][Branch1][C][F][F] |
C[C@H]([C@@H]1CCN1)N(C)[C@@H]1CC[C@@H]2C[C@H]2C1 | 1,957,505,547 | [C][C@H1][Branch1][#Branch1][C@@H1][C][C][N][Ring1][Ring2][N][Branch1][C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
O=C1COc2cccc(C(=O)NCc3cccc(C(F)F)c3)c2N1 | 1,459,005,767 | [O][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] |
COCCN1CC[C@H](N)[C@@]1(C)[C@H]1CCC1(C)C | 2,014,895,606 | [C][O][C][C][N][C][C][C@H1][Branch1][C][N][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
C[C@@H]1CN(C[C@]23COC[C@H](C2)C3)[C@H](C)C[C@H]1O | 2,215,196,416 | [C][C@@H1][C][N][Branch1][#C][C][C@][C][O][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][C@H1][Branch1][C][C][C][C@H1][Ring1][#C][O] |
C[C@@H]1CSC[C@H]1N[C@H](CO)CC(C)(F)F | 1,961,192,170 | [C][C@@H1][C][S][C][C@H1][Ring1][Branch1][N][C@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][F][F] |
COC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)N(CCCO)CC(C)(C)C)cc1 | 1,564,325,516 | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] |
COc1ccc(N[C@@]2(CO)CCN(C(=O)OC(C)(C)C)C2)c(C)c1 | 2,214,199,738 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C@@][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] |
O=C(Cn1ccc2ccccc21)NNC(=O)N[C@H]1CC[C@@H](c2cccc(F)c2)C1 | 792,918,179 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][N] |
Cc1cc(C(=O)c2cccn3ncnc23)cnn1 | 2,066,724,652 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][N][=N][Ring1][P] |
CCNCC1(O)C2CC3CC(C2)CC1C3 | 55,028,152 | [C][C][N][C][C][Branch1][C][O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][#Branch1] |
O=C(NNc1cnc2ccccc2n1)[C@@H](CCCO)c1ccccc1 | 1,633,682,335 | [O][=C][Branch1][P][N][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C@@H1][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN1C[C@@H](O)[C@H](Nc2cscc2C)C1 | 1,935,172,977 | [C][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][N][C][=C][S][C][=C][Ring1][Branch1][C][C][Ring1][=N] |
CSc1nc2ccc(NC(=O)[C@H]3CCCN(C(=O)Nc4ccccc4F)C3)cc2s1 | 917,909,469 | [C][S][C][=N][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N] |
CCNCc1ccc(OC2CCN(C)CC2)nc1 | 51,522,125 | [C][C][N][C][C][=C][C][=C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=C] |
CO[C@@H]1C[C@@H]1[C@@H](O)[C@@H]1CCOC2(CCC2)C1 | 689,882,269 | [C][O][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
COc1cc([C@H](N)C[C@H]2C[C@H]2OC)ncc1C | 2,216,076,815 | [C][O][C][=C][C][Branch1][=N][C@H1][Branch1][C][N][C][C@H1][C][C@H1][Ring1][Ring1][O][C][=N][C][=C][Ring1][=C][C] |
COC[C@H]1CCCN1C(=O)C[C@@H]1CCN[C@@H]1C | 1,996,868,076 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C] |
C[C@H](NC(=O)C[C@](C)(N)C(F)F)c1cnco1 | 2,004,594,854 | [C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F][C][=C][N][=C][O][Ring1][Branch1] |
CCCCC(=O)N1CC[C@H]1CNC(=O)C[C@@H]1OCCc2ccccc21 | 1,393,407,141 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1ccc(CO[C@@H](C)C(=O)NC[C@@H](C)NCc2ccccn2)cc1 | 1,437,193,255 | [C][C][=C][C][=C][Branch2][Ring1][O][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
C[C@@H](C(=O)NCCNC(=O)c1ccccc1C(F)(F)F)N(C(=O)OC(C)(C)C)C1CC1 | 1,290,994,946 | [C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CC(C)(C(N)=O)C(=O)NC[C@H]1CC[C@@H](NCc2cnon2)C1 | 1,691,232,072 | [C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][#Branch2][N][C][C][C][=N][O][N][=Ring1][Branch1][C][Ring1][N] |
O=C1CC2(CC2)[C@H](CNC[C@@H]2CCCCO2)O1 | 2,304,503,631 | [O][=C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C@H1][Branch1][N][C][N][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][O][Ring1][S] |
CNCCC[C@@H](C)NC(=O)N1CCCCCC1 | 2,002,717,453 | [C][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] |
O=C(N[C@@H]1c2ccccc2CC12CCOCC2)c1cc2ccccc2n1CC(F)(F)F | 461,031,539 | [O][=C][Branch2][Ring1][=Branch1][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][F][Branch1][C][F][F] |
CSC1([C@H]2NCC3(CCC3)CO2)CC1 | 725,656,942 | [C][S][C][Branch1][S][C@H1][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][=Branch2][C][C][Ring1][N] |
Cc1ccc(Br)cc1NCc1cncc2ccccc12 | 135,650,564 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cc1[nH]nc(C(=O)Nc2ccc(Br)c(C(=O)O)c2)c1C | 716,683,373 | [C][C][NH1][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Ring2][Ring1][C][C] |
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCC(=O)N2CCC(C)CC2)CC1 | 791,949,944 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
C[C@H](CCNCCN1CCNC1=O)NC(=O)Cn1cccn1 | 1,716,119,718 | [C][C@H1][Branch1][=C][C][C][N][C][C][N][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1] |
CCOC(=O)c1ccc(N2CC(NC(=O)C(=O)NCCCc3ccccc3F)C2)nc1 | 507,139,449 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][#Branch2] |
C[C@@H]1C[C@@H](NC(=O)c2ccc[nH]2)CN1C(=O)CC(C)(C)C(F)(F)F | 1,395,900,482 | [C][C@@H1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CCCCC(=O)NC/C=C/CNC(=O)c1cc2ncccc2s1 | 1,285,483,240 | [C][C][C][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
CC(C)NCc1cn(-c2cc(Br)c(F)cc2F)nn1 | 228,222,210 | [C][C][Branch1][C][C][N][C][C][=C][N][Branch1][S][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][N][=N][Ring1][=C] |
CC(C)Cc1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1CCN1CCC[C@H](C)C1 | 1,706,419,427 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H](NCCc1ccc(OCc2ccccc2)cc1)C1CC(F)(F)C1 | 1,968,893,377 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
COCCCOc1cccc(CNC(=O)NNc2cc(F)c(F)c(F)c2)c1 | 131,967,829 | [C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] |
Cc1cc(Br)sc1[C@H](CC1(C)CCC1)OCCCN | 2,277,280,112 | [C][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C@H1][Branch1][O][C][C][Branch1][C][C][C][C][C][Ring1][Branch1][O][C][C][C][N] |
CCCCN(C[C@@H]1C[C@H]1N)[C@H]1CCCOC1 | 1,897,231,934 | [C][C][C][C][N][Branch1][Branch2][C][C@@H1][C][C@H1][Ring1][Ring1][N][C@H1][C][C][C][O][C][Ring1][=Branch1] |
N[C@H](c1ccnn1C1CC1)[C@H]1CNCC12CCC2 | 2,075,903,252 | [N][C@H1][Branch1][=N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C@H1][C][N][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
C[C@@H](N)c1cnccc1SC[C@@H]1CCCN1 | 2,242,783,722 | [C][C@@H1][Branch1][C][N][C][=C][N][=C][C][=C][Ring1][=Branch1][S][C][C@@H1][C][C][C][N][Ring1][Branch1] |
COC(=O)[C@@H]1CCC[C@H](C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CCN(C)C)C3)C1 | 1,782,167,495 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][Ring1][P][C][Ring2][Ring1][O] |
C[C@@H](Sc1ccnc2cc(Cl)ccc12)c1nc(CCn2nnc3ccccc32)no1 | 460,723,601 | [C][C@@H1][Branch2][Ring1][Ring1][S][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=N][C][Branch1][S][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][O][Ring1][S] |
COCc1nc([C@H]2COCCN2C(=O)C(=O)Nc2cccc(CCN(C)C3CC3)c2)no1 | 442,476,294 | [C][O][C][C][=N][C][Branch2][Ring2][#Branch1][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Ring1][=N][=N][O][Ring2][Ring1][=N] |
Cc1nscc1[C@H](CO)NC[C@@H]1CCCO1 | 1,918,239,420 | [C][C][=N][S][C][=C][Ring1][Branch1][C@H1][Branch1][Ring1][C][O][N][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(C)[C@H](CC(N)=O)c2ccccc2)cc1 | 481,240,430 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] |
C=CCCC(=O)NCCN(CC(=O)N1CCCCCC1)C1CC1 | 1,753,152,442 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
N[C@@H]1C[C@H]2CC[C@@]1(CN1CCOC[C@@H](F)C1)C2 | 2,300,045,598 | [N][C@@H1][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][=C][C][N][C][C][O][C][C@@H1][Branch1][C][F][C][Ring1][Branch2][C][Ring1][=C] |
CC(C)CNC(=O)[C@H]1CSCN1C(=O)c1ccccc1C(F)F | 1,435,058,806 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F] |
CN(C)S(=O)(=O)n1ccnc1CNCC[C@@]1(O)CCOC1 | 1,118,311,199 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1] |