smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ccc(C(=O)NCCNC(=O)N2CCN(c3nccc4sccc34)CC2)cc1F | 561,710,159 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=N][F] |
Cc1sc2nc(CS[C@@H](C)C(=O)N3CCC[C@H](c4ccccc4)C3)nc(O)c2c1C | 554,412,837 | [C][C][S][C][=N][C][Branch2][Ring1][=N][C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][C][Branch1][C][O][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C] |
C[C@H](COC[C@H](O)[C@H]1C[C@@]1(C)C(F)(F)F)NC(=O)OC(C)(C)C | 1,992,661,972 | [C][C@H1][Branch2][Ring1][Branch2][C][O][C][C@H1][Branch1][C][O][C@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1C[C@H](SC2=NCCS2)CN1 | 1,880,577,507 | [C][C@H1][C][C@H1][Branch1][=Branch2][S][C][=N][C][C][S][Ring1][Branch1][C][N][Ring1][O] |
CN1CCN(S(=O)(=O)NCC(F)(F)F)[C@@H](CCN)C1 | 2,138,093,281 | [C][N][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][Ring2][C][C][N][C][Ring2][Ring1][C] |
COCCN(C(=O)COc1ccsc1Cl)c1c(O)nc(=O)n(CC(C)C)c1N | 576,850,445 | [C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][=C][S][C][=Ring1][Branch1][Cl][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][N][N] |
CN(C)CCN(C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)C1CCCC1 | 468,028,456 | [C][N][Branch1][C][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][Ring2][Ring1][C][C][C][C][C][C][Ring1][Branch1] |
Cn1cnc(C(=O)N2CCC[C@@H](CNc3ncccc3C#N)C2)c1 | 1,060,017,778 | [C][N][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][S][=C][Ring2][Ring1][#Branch1] |
COCc1ccnc(C(=O)c2cnc(C)n2C)c1 | 2,078,699,734 | [C][O][C][C][=C][C][=N][C][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][Ring1][#C] |
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 | 6,054,243 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |
COc1cccc([C@@H](O)CN(CCNC(=O)CC(C)(C)C)C2CC2)c1 | 1,399,992,596 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
COCC1(C[C@H](N)[C@H](NC(=O)OC(C)(C)C)[C@H]2CCCO2)CCC1 | 2,004,967,170 | [C][O][C][C][Branch2][Ring1][=C][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@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring2][Ring1][Branch1] |
C[C@H](CN(C)C(=O)c1onc2c1CCCC2)NC(=O)CCC1(C)CC1 | 1,405,071,264 | [C][C@H1][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CS[C@@H](C)Cn1c(CSc2ccc(C)cc2)nnc1N1CCN2C(=O)CC[C@H]2C1 | 1,620,204,680 | [C][S][C@@H1][Branch1][C][C][C][N][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
CC[C@@H](NC1(CNC(=O)C2CCOCC2)CC1)c1ccc(F)cc1 | 1,406,908,785 | [C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CO[C@H]1CNC[C@H]1Nc1cccc(F)c1Cl | 1,984,336,758 | [C][O][C@H1][C][N][C][C@H1][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl] |
O=C(O)[C@H]1C[C@H]1c1csc(N2CC=C(Br)CC2)n1 | 2,073,591,224 | [O][=C][Branch1][C][O][C@H1][C][C@H1][Ring1][Ring1][C][=C][S][C][Branch1][N][N][C][C][=C][Branch1][C][Br][C][C][Ring1][#Branch1][=N][Ring1][N] |
CCc1noc(C)c1Cn1c(C(=O)NC(C)C)nnc1N1CC[C@@H](CN2CCOCC2)C1 | 1,764,974,219 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][O][N][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] |
CCn1nc(Br)nc1[C@H](O)[C@]1(C)C[C@H]1C(F)(F)F | 2,328,360,466 | [C][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F] |
Cc1noc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)C3)n1 | 1,795,817,213 | [C][C][=N][O][C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=C] |
CCc1ccc(OC)c(N(C)C[C@@H](O)CN)c1 | 258,790,156 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][N][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][=C][Ring1][#C] |
CSC1CC(N(C)C[C@@H]2C[C@H]2C(=O)O)C1 | 1,927,913,850 | [C][S][C][C][C][Branch1][S][N][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring1][=N] |
CC(C)N(CCCNC(=O)[C@@H]1C[C@@H]1C)C(=O)c1onc2c1CCCC2 | 1,737,903,729 | [C][C][Branch1][C][C][N][Branch1][#C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
CC(=CCN)C(=O)NCC1CC(C2CCC2)C1 | 1,972,846,415 | [C][C][=Branch1][Ring2][=C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
CC(C)CNCCCN(C)C1CCN(C)CC1 | 52,419,812 | [C][C][Branch1][C][C][C][N][C][C][C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
C[C@H]1CN(Cc2ccc(C(=O)Nc3cccn(CCS(C)(=O)=O)c3=O)cc2)C[C@@H](C)O1 | 760,772,925 | [C][C@H1][C][N][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
CCCCC/C=C\[C@@H]1OC(=O)N[C@H]1CO | 308,692,673 | [C][C][C][C][C][/C][=C][\C@@H1][O][C][=Branch1][C][=O][N][C@H1][Ring1][=Branch1][C][O] |
CC[C@H](CO)N[C@](CC)(CC1CC1)C(=O)O | 1,904,249,952 | [C][C][C@H1][Branch1][Ring1][C][O][N][C@][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O] |
CCCC1(C[C@H](N)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)CCC1 | 2,015,643,534 | [C][C][C][C][Branch2][Ring1][=C][C][C@H1][Branch1][C][N][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][C][C][C][Ring2][Ring1][Branch1] |
CCC(C)(C)C[S@@](=N)(=O)CC(=O)N(C)C | 1,917,988,975 | [C][C][C][Branch1][C][C][Branch1][C][C][C][S@@][=Branch1][C][=N][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
CC(C)(C)OC(=O)N1C[C@H](CNC[C@@H]2CC[C@@H](O)C2)CC1(C)C | 1,989,949,978 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=C][C][N][C][C@@H1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][C][Ring1][=C][Branch1][C][C][C] |
Cc1sccc1C(=O)NCCCNc1cncc(C#N)n1 | 1,094,399,233 | [C][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
COCC1(CNC(=O)c2cc(-n3cccc3)ccn2)CCN(C(=O)OC(C)(C)C)CC1 | 805,212,183 | [C][O][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=N][Ring1][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][N] |
CCCN[C@H](c1c(Br)ncn1C)[C@]1(O)CC[C@H]2CC[C@@H]21 | 2,362,409,224 | [C][C][C][N][C@H1][Branch1][N][C][=C][Branch1][C][Br][N][=C][N][Ring1][=Branch1][C][C@][Branch1][C][O][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][Branch2] |
CCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]3C2)cc1CBr | 2,123,269,638 | [C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Br] |
CC(C)(C)OC(=O)CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(=O)c3ccco3)[C@H]2C1 | 1,785,137,131 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring2] |
Cn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3cc(F)ccc3F)CC2)n(C)c1=O | 532,920,673 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][N][=C][N][Ring1][Branch1][C][C][N][C][C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=N][=O] |
CCN(CC)S(=O)(=O)NC(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nn1 | 1,318,521,281 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][N][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][=N][Ring2][Ring1][C] |
NC[C@]1([C@]2(O)C[C@@H]3C[C@@H]3C2)C[C@H]2CC[C@H]1O2 | 1,938,670,065 | [N][C][C@][Branch1][=C][C@][Branch1][C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C@H1][C][C][C@H1][Ring1][=N][O][Ring1][Branch1] |
CC[C@H]1CC[C@@H](CN2CC3(CN(C)C3)C2)O1 | 1,993,523,928 | [C][C][C@H1][C][C][C@@H1][Branch2][Ring1][C][C][N][C][C][Branch1][=Branch2][C][N][Branch1][C][C][C][Ring1][Branch1][C][Ring1][Branch2][O][Ring1][=C] |
C[C@@H]1CCO[C@H]1Cc1noc(CNC2CC2)n1 | 1,918,117,466 | [C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][=N][O][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2] |
O=C(Nc1ncn(Cc2cccc(Br)c2)n1)C(=O)N[C@@H]1CCO[C@@H]1C1CC1 | 536,345,952 | [O][=C][Branch2][Ring1][#Branch1][N][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
Cc1cncc([C@H]2OCCC[C@H]2C(=O)O)c1 | 2,246,319,048 | [C][C][=C][N][=C][C][Branch1][=C][C@H1][O][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C] |
COc1ccc(Oc2ccc(NC(=O)C(=O)NCC(C)(C)NS(C)(=O)=O)cn2)cc1 | 608,519,350 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N] |
COCc1nc(C(=O)NNc2cc(C)ccn2)no1 | 775,396,555 | [C][O][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=N][O][Ring1][S] |
CN(C)C(=O)N1CCC[C@@H]([C@@H]2CCCOC2)C1 | 2,004,390,958 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][N] |
Cc1nc(C(=O)N2CCCN(C(=O)CC3=CCCCC3)CC2)c(C)o1 | 940,503,967 | [C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
COc1ccnc(C2(F)CC(CCN)C2)n1 | 1,983,331,455 | [C][O][C][=C][C][=N][C][Branch1][#C][C][Branch1][C][F][C][C][Branch1][Ring2][C][C][N][C][Ring1][Branch2][=N][Ring1][=C] |
C[C@H]1CN(C(=O)N[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)C[C@@]2(CCCOC2)O1 | 554,333,849 | [C][C@H1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][C][C@@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][O][Ring2][Ring1][N] |
O=C(OC[C@H]1CC2(CCOCC2)CO1)[C@@H]1CCN(c2ccccc2)C1 | 869,528,535 | [O][=C][Branch2][Ring1][Ring1][O][C][C@H1][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
O=C(COC(=O)c1[nH]c2ccc(F)cc2c1Cl)Nc1cc(-n2cnnn2)ccc1Cl | 761,096,549 | [O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] |
C[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CN1[C@](C)(CN)C(C)(F)F | 2,018,915,104 | [C][C@@H1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][N][Ring1][#C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][F][F] |
Cc1nc(C(=O)NCC[C@@H](C)NC(=O)C2(CF)CCC2)sc1C | 1,387,473,503 | [C][C][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][S][C][=Ring2][Ring1][Branch1][C] |
C[C@H](OC(=O)c1ccccc1C(=O)c1ccccc1)c1nnc(-c2cccc(Cl)c2)o1 | 745,884,791 | [C][C@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N] |
Cc1ncccc1CCC(=O)N1CCO[C@]2(COCCN(C(=O)C3CCOCC3)C2)C1 | 1,832,632,686 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][#Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
Cc1cc(Br)cc2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 | 613,257,440 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][Ring1][=C] |
CC[C@@H](C(=N)N)N(C)Cc1cncc(OC)c1 | 700,085,990 | [C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][N][N][Branch1][C][C][C][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
CCN1CCC[C@H](N(CC2CC2)C2CC2)C1=O | 1,995,913,751 | [C][C][N][C][C][C][C@H1][Branch1][#C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][=C][=O] |
O=C(N[C@@H](CNC(=O)[C@@H]1CCS(=O)(=O)N1)C1CC1)C1CC1 | 1,454,151,650 | [O][=C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C#CCC1(C(=O)NCC2(O)CN(C(=O)[C@H]3CCOC3)C2)CCCCC1 | 1,043,559,265 | [C][#C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][N][C][C][C][C][C][Ring2][Ring1][=Branch1] |
C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCC(C)(C)C2)C1=O)C(=O)N1Cc2ccccc2C1 | 477,530,376 | [C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring1][=N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
Cc1cc(C)nc(-n2nc(C(=O)N3C[C@@H](C)CC[C@@H]3C)cc2C)n1 | 535,722,653 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] |
CNC[C@H](O[C@H]1CO[C@H](C)C1)C(C)(C)C | 1,961,629,432 | [C][N][C][C@H1][Branch1][N][O][C@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CN(C)c1ncccc1CNC(=O)C(=O)NCCNC(=O)c1ccc(Br)cc1 | 551,053,722 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
CCNC(=O)c1cccc(NC(=O)NCc2c(C)noc2CC)c1 | 927,829,894 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] |
C[C@H](N[C@@H]1CCCc2cnccc21)c1nn[nH]n1 | 2,027,060,792 | [C][C@H1][Branch1][S][N][C@@H1][C][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][N][=N][NH1][N][=Ring1][Branch1] |
CC[C@H](CCCN)NC(=O)[C@@]12CCC[C@@H]1C2 | 1,939,124,637 | [C][C][C@H1][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
Cc1sc(Br)cc1C(=O)Nc1cccc2ccncc12 | 1,963,004,313 | [C][C][S][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=N][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
C[C@@H]1CCC[C@@](CN)(N2CC(n3cc(Br)cn3)C2)[C@@H]1C | 2,361,662,655 | [C][C@@H1][C][C][C][C@@][Branch1][Ring1][C][N][Branch2][Ring1][Ring1][N][C][C][Branch1][O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][C] |
CCc1noc(C)c1NC(=O)[C@@H]1CCCN1C | 334,872,518 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CCC[C@H](N)[C@@H](CO)N1CCC(C)(C)CC1 | 164,113,702 | [C][C][C][C@H1][Branch1][C][N][C@@H1][Branch1][Ring1][C][O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
C[C@@H](CNCC[C@@H](N)C(F)F)C1CCC1 | 724,725,662 | [C][C@@H1][Branch1][=C][C][N][C][C][C@@H1][Branch1][C][N][C][Branch1][C][F][F][C][C][C][C][Ring1][Ring2] |
CCc1nnc(N(Cc2ccccc2)[C@H]2CCOC2)c(CN)c1CC | 1,915,477,942 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][C][Branch1][Ring1][C][N][=C][Ring2][Ring1][Branch1][C][C] |
C[C@H](C#N)C(=O)N1CCN(C(=O)Cc2cccc(F)c2F)CC1 | 1,012,333,221 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][Ring1][P] |
CCOCC(=O)O[C@@H](C)[C@H](CC)C(=O)OCC | 191,530,133 | [C][C][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][C] |
CN(C)S(=O)(=O)[C@H]1CCN(c2nnccc2C(N)=S)C1 | 2,279,226,060 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=S][C][Ring1][=C] |
C[C@@]1(C(=O)Nc2cnn(Cc3ccncc3)c2)CC1(Cl)Cl | 195,474,818 | [C][C@@][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][Ring2][Ring1][C][Branch1][C][Cl][Cl] |
Cc1ccc(O[C@@H]2CCN(C(=O)c3cccc4c3CCCC4)C2)nn1 | 1,890,016,856 | [C][C][=C][C][=C][Branch2][Ring1][=C][O][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][P][N][=N][Ring2][Ring1][Branch2] |
CC(C)(C)OC(=O)NC[C@@H](Oc1ccc2ccccc2n1)C(=O)O | 714,961,243 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][O] |
CC(C)(C)OC(=O)N1CCOC[C@H]1c1noc([C@H]2c3ccccc3C(=O)OC2(C)C)n1 | 904,701,837 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][=Branch1][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O][Branch1][C][C][C][=N][Ring2][Ring1][C] |
O=C(NCC1(CF)CCOCC1)N1CCCc2sccc2C1 | 653,105,925 | [O][=C][Branch1][#C][N][C][C][Branch1][Ring1][C][F][C][C][O][C][C][Ring1][Branch2][N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][#Branch2] |
C[C@H](CN(C)C(=O)[C@H]1CCNC(=O)C1)NC(=O)CN1CCCC1 | 1,370,483,457 | [C][C@H1][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1] |
CCOc1cc(C(=O)N(C)[C@@H](C)CNCCc2ccc(C)cc2)on1 | 1,666,952,861 | [C][C][O][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][N][=Ring2][Ring1][=Branch1] |
CSCCCCN=c1[nH]c(C(=O)O)c(C)o1 | 1,979,379,901 | [C][S][C][C][C][C][N][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][O][Ring1][=Branch2] |
C[C@@H]1CCOC[C@@H]1N[C@H](CO)CC(C)(F)F | 1,980,632,017 | [C][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][N][C@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][F][F] |
C=CCCN1C[C@H](O)[C@@H](N(C)C(=O)[C@@H]2CN(C(C)C)CCO2)C1 | 1,047,499,250 | [C][=C][C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
COC[C@H](C[C@]1(N)C[C@@H]2COC[C@@H]21)C(C)C | 1,935,602,528 | [C][O][C][C@H1][Branch1][S][C][C@][Branch1][C][N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][Branch1][C][C][C] |
Cc1nn(C)c([C@@H](OCC(=O)O)c2cccs2)c1Br | 2,275,630,118 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][C][C@@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P][Br] |
C=CCN(CC(=O)N(C)C)[C@H](Cc1ccccc1)C(=O)OCC | 351,651,244 | [C][=C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C] |
C1CC[C@@H](c2nc3c([nH]2)NCCC3)NC1 | 76,132,806 | [C][C][C][C@@H1][Branch1][S][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][N][C][C][C][Ring1][#Branch1][N][C][Ring1][#C] |
COc1cc(OC)cc(N2CCCN(CCc3ccccn3)CC2)c1 | 268,314,525 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] |
Cc1cccc2nnc([C@@H](CN)[C@@H]3CCOC3)n12 | 2,032,761,886 | [C][C][=C][C][=C][C][=N][N][=C][Branch1][=N][C@@H1][Branch1][Ring1][C][N][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][P][Ring1][=N] |
CN(C)c1ccc([C@@H](CO)[C@@H]2CCNC2)cc1 | 211,301,902 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][Ring1][C][O][C@@H1][C][C][N][C][Ring1][Branch1][C][=C][Ring1][=C] |
C=CCC[C@H](C)N1C[C@@H](C)[C@H](CNC(=O)CNC(=O)CC)C1 | 1,101,820,806 | [C][=C][C][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][S] |
Cc1ncc(C)c(NCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)n1 | 656,111,603 | [C][C][=N][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][#C][=N][Ring2][Ring1][Branch2] |
CCc1ccc(C(=O)N2CC[C@@H](NC(=O)C3(CF)CC3)[C@@H]2C)s1 | 1,428,036,103 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1][C@@H1][Ring1][=N][C][S][Ring2][Ring1][Branch1] |
CSc1ccc([C@H](N)Cc2ccc(F)cc2Br)s1 | 2,032,355,220 | [C][S][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][S][Ring1][S] |
CCCC(O)(CCC)Cn1c(C)nnc1N1CCOC(C)(C)[C@@H]1C | 1,434,657,026 | [C][C][C][C][Branch1][C][O][Branch1][Ring2][C][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C] |
CCS(=O)(=O)CCN(C)c1nnc(-c2ccccc2)n1C[C@H]1CCCS(=O)(=O)C1 | 1,766,671,794 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2] |
COc1cc(F)c(F)cc1C(=O)[C@@H]1NC[C@@H]1C | 2,252,667,610 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][N][C][C@@H1][Ring1][Ring2][C] |