smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(NCc1cc(F)c(Cl)cc1F)N1[C@H]2CC[C@H]1[C@H](CO)C2 | 291,281,956 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][N][C@H1][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
C[C@H]1CCC(C)(C)C[C@@H]1NC(=O)[C@H](N)CCO | 2,018,043,654 | [C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][O] |
C[C@@H](CC(=O)Nc1ccn(C)n1)[C@H]1CCCO1 | 665,590,729 | [C][C@@H1][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][C][C][C][O][Ring1][Branch1] |
CN(C(=O)CC[C@@]1(C)CCC(=O)N1)C1CN(CCC2CCCCC2)C1 | 1,439,759,629 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] |
C#CCN(c1nnc(-c2ccccn2)n1CCc1scnc1C)[C@H]1CCS(=O)(=O)C1 | 1,539,212,644 | [C][#C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
COc1ccc(OCc2nnc(N3CCOC4(CCC4)C3)n2CCCN(C)C(C)C)cc1 | 1,730,201,422 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][C][=N][N][=C][Branch1][S][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][N][Ring1][=C][C][C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=C] |
Cn1nnc(C(=O)NC[C@@]2(C)CCCN(c3ncccc3C#N)C2)n1 | 1,110,951,501 | [C][N][N][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][#C][=N][Ring2][Ring1][Branch2] |
CON(CCN[C@H]1CCO[C@@H](C(C)(C)C)C1)C(=O)OC(C)(C)C | 1,936,451,948 | [C][O][N][Branch2][Ring1][=Branch1][C][C][N][C@H1][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1CC2(CO1)CC(NC(=O)N(C)CCCC(=O)OC(C)(C)C)C2 | 1,650,532,310 | [C][C@H1][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
N[C@@H]1C[C@@]2(C(=O)c3c(F)c(F)c(Br)c(F)c3F)C[C@H]12 | 2,267,841,061 | [N][C@@H1][C][C@@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][C@H1][Ring2][Ring1][C][Ring1][S] |
O[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H]1C[C@H]2CC[C@H]1N2 | 1,949,275,931 | [O][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Ring1][Branch1] |
COc1cccc(NNC(=O)CNC(=O)c2ccncc2)n1 | 780,770,366 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] |
CCOC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)N2CCO[C@H](c3ccsc3)C2)cc1 | 467,567,154 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] |
CCC[C@@H](N[C@@H](C)c1cscc1Br)C(F)(F)F | 2,013,607,265 | [C][C][C][C@@H1][Branch1][=C][N][C@@H1][Branch1][C][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][Branch1][C][F][Branch1][C][F][F] |
CCc1nocc1C(=O)N(C)CCNC(=O)C1CCC(C2CC2)CC1 | 1,449,110,628 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2] |
C[C@H](OC(=O)[C@H]1CC12CC2)C(=O)NCCc1c[nH]c2ccccc12 | 817,234,228 | [C][C@H1][Branch1][#C][O][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
COc1ccc(C(=O)OCC(=O)[C@H]2Cc3ccccc32)nc1Cl | 795,595,471 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][N][=C][Ring2][Ring1][Ring2][Cl] |
C[C@@H](CCCNC(=O)C(F)F)NC(=O)c1c[nH]c2ccc(F)cc12 | 1,735,064,300 | [C][C@@H1][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1] |
COc1cccc(C2=C(O)C(=O)N(c3ccc(OCc4ccccc4)cc3)[C@H]2c2ccc(O)c(O)c2)c1 | 526,364,010 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring2]... |
C[C@H]1c2ccc(C(=O)Nc3cc(-c4nccn4C)[nH]n3)n2CCN1C(=O)OC(C)(C)C | 1,143,458,869 | [C][C@H1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][NH1][N][=Ring1][O][N][Ring2][Ring1][Ring1][C][C][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)c1cnc(NC[C@@H]2C[C@@H](OC)CN2C(=O)OC(C)(C)C)c(Br)c1 | 2,172,467,798 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][O][N][C][C@@H1][C][C@@H1][Branch1][Ring1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch1] |
Cc1cc([C@@H](N)[C@@H]2O[C@H]3CC[C@H]2C3)n(C)n1 | 1,905,132,869 | [C][C][C][=C][Branch1][S][C@@H1][Branch1][C][N][C@@H1][O][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][Branch1][C][C][N][=Ring1][#C] |
CC=C[C@H](N)[C@H]1OCC[C@@H]1C(F)(F)F | 2,210,078,774 | [C][C][=C][C@H1][Branch1][C][N][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CNc1cncc(N[C@H](C)c2cn(C)nn2)c1 | 720,610,139 | [C][N][C][=C][N][=C][C][Branch1][S][N][C@H1][Branch1][C][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][=C][Ring1][#C] |
CC1(C)CC[C@H](NC[C@H](N)Cc2cnc[nH]2)C1 | 1,941,126,181 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][#C][N][C][C@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Ring1][S] |
O=C(CCc1ccncn1)OC1CCC1 | 192,433,719 | [O][=C][Branch1][O][C][C][C][=C][C][=N][C][=N][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2] |
CCCCCC(=O)N1CCC[C@@H]([C@@H](C)NC(=O)Cn2nccc2C)C1 | 1,737,516,909 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Ring1][Branch1][C][C][Ring2][Ring1][C] |
CCOC[C@H](O)COCC(F)(F)C(F)F | 141,783,592 | [C][C][O][C][C@H1][Branch1][C][O][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F] |
O=C(/C=C/c1ccnc(Cl)c1)N[C@H]1CCN(CC(F)(F)F)C1 | 90,497,279 | [O][=C][Branch1][=C][/C][=C][/C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] |
CC1CCC(N[C@]2(C(=O)O)CCC[C@H]2N)CC1 | 2,305,650,515 | [C][C][C][C][C][Branch1][P][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Ring1][Branch2][N][C][C][Ring1][S] |
CC[C@@H](SC)C(=O)NC[C@H](NC(=O)c1[nH]ccc1C1CC1)C1CC1 | 1,427,897,628 | [C][C][C@@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1nc(C)c(NC(=O)C(=O)N2Cc3ccccc3C3(CC3)C2)s1 | 358,031,226 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][N][S][Ring2][Ring1][#Branch1] |
COC12CC(C(=O)[C@@H]3CCN[C@H]3C(C)C)(C1)C2 | 2,304,458,864 | [C][O][C][C][C][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C][N][C@H1][Ring1][Branch1][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
CC1(C)Cc2cccc(OCc3nc(CCN4C(=O)NC5(CCCCC5)C4=O)no3)c2O1 | 460,523,313 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring2][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][=N][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O][O][Ring2][Ring1][#C] |
COC(=O)c1ccc2c(c1)CCCNC2 | 115,696,824 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][C][Ring1][Branch2] |
C[C@H](NC(=O)[C@H]1CCC[C@@H]1CN)c1ccco1 | 89,450,737 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=C][C][=C][O][Ring1][Branch1] |
CCOc1cccc(C(=O)N2CCC(OC3CCN(C(=O)[C@@H]4CNC(=O)C4)CC3)CC2)c1 | 1,838,609,766 | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N] |
CCCOCc1occc1CNCCOC | 1,993,890,629 | [C][C][C][O][C][C][O][C][=C][C][=Ring1][Branch1][C][N][C][C][O][C] |
C=CCN1CC[C@@H](N[C@@H]2CCCN(C(=O)CN(CC)CC)C2)C1=O | 1,210,230,202 | [C][=C][C][N][C][C][C@@H1][Branch2][Ring1][Branch2][N][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring2][=O] |
CCCN(CC(F)(F)F)C1=NCCN1CC | 1,905,016,724 | [C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][C][N][Ring1][Branch1][C][C] |
Fc1cccc2c1N[C@]1(CC[C@H]3CNC[C@@H]31)O2 | 1,944,462,047 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@][Branch1][N][C][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][Branch2][O][Ring1][N] |
C#CCCN1CCC[C@H](NC(=O)c2cnn(C)c2OC)[C@@H]1C | 994,294,580 | [C][#C][C][C][N][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C][C@@H1][Ring1][P][C] |
CO[C@@]1(CO)CCCN(C(=O)c2cc(-c3ccccc3)oc2C)C1 | 628,062,288 | [C][O][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][Ring2][Ring1][=Branch1] |
CN[C@@H](c1cnc(Cl)n1C)[C@H]1C[C@@H]1C | 1,897,839,759 | [C][N][C@@H1][Branch1][N][C][=C][N][=C][Branch1][C][Cl][N][Ring1][=Branch1][C][C@H1][C][C@@H1][Ring1][Ring1][C] |
COCCCN(CCNC(=O)c1ccc(F)cc1Cl)C1CC1 | 1,567,454,009 | [C][O][C][C][C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1] |
CCCN(CC(C)(C)O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 | 535,113,569 | [C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] |
N[C@H](CC1CC1)[C@H](O)c1cnn(CC(F)F)c1 | 2,303,368,017 | [N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][Branch1][C][O][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2] |
CN[C@H](C)c1cccc(N2CC[C@@H]2CN(C)C)n1 | 2,042,679,765 | [C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=N][Ring1][=C] |
C[C@H]1CN(C(=O)C(=O)N2CCN(C3CC3)C(=O)C2)[C@@H](C)CN1 | 643,585,530 | [C][C@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2][C@@H1][Branch1][C][C][C][N][Ring2][Ring1][Branch1] |
CC(C)CNC(=O)[C@H](C)N[C@@H]1CCCC[C@@H]1N | 1,943,878,520 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N] |
CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCCc2cc(OC)c(OC)cc21 | 1,583,462,707 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][#C] |
CO[C@H](C)C(=O)N(Cc1ccccc1)[C@H]1CCCN(CCCF)C1 | 1,494,182,781 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][Branch1][C][C][C][F][C][Ring1][#Branch2] |
C1C[C@H]2C[C@H]1O[C@H]2CN[C@H]1CCN2CC[C@H]1C2 | 2,307,486,330 | [C][C][C@H1][C][C@H1][Ring1][Branch1][O][C@H1][Ring1][Branch1][C][N][C@H1][C][C][N][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
C[C@H](CNC(=O)CC[C@@H]1CC(C)(C)CO1)NC(=O)CCC1CCC1 | 1,392,272,529 | [C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring2] |
C[C@@H]([C@@H](C)C(=O)NCCN(C)C(=O)c1ccns1)C(C)(C)C | 1,429,358,328 | [C][C@@H1][Branch2][Ring1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
COCCCC(=O)N1CC(N(C)C(=O)[C@@H]2CCCNC2=O)C1 | 1,286,017,712 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][#C] |
C=CC[C@H]1CCCN(C(=O)c2ccc(=O)n(CCOC)c2)C1 | 617,786,025 | [C][=C][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][=Ring1][O][C][Ring2][Ring1][Ring1] |
COc1cccc(-c2nnc(N3CCOC(C)(C)[C@@H]3C)n2C[C@H]2CCOC[C@@H]2OC)c1 | 1,555,011,292 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][S][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C][N][Ring1][=C][C][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=N] |
COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)NC[C@H]2CC[C@@H](c3nc(C4CC4)no3)O2)C1 | 512,309,319 | [C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][O][Ring1][=N][C][Ring2][Ring1][Branch2] |
COc1cccc(-c2[nH]c(=O)ncc2C)c1OC | 234,981,163 | [C][O][C][=C][C][=C][C][Branch1][=N][C][NH1][C][=Branch1][C][=O][N][=C][C][=Ring1][#Branch1][C][=C][Ring1][=C][O][C] |
CC(C)(F)C(=O)N1CCOc2ncccc2C1 | 1,638,087,843 | [C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
O=C(COc1ccccc1)NC[C@@H]1CCN(C(=O)c2c[nH]c(=O)cn2)[C@@H]1c1cccnc1 | 1,806,471,281 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@H]1C[C@H]1C(=O)NCc1ccc(C2CNC2)cc1 | 2,084,819,215 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][=C][Ring1][#Branch2] |
NN[C@@H](CC1COC1)CC1CC2(CC2)C1 | 1,909,915,113 | [N][N][C@@H1][Branch1][Branch2][C][C][C][O][C][Ring1][Ring2][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@H]1CN(c2ncc(F)cn2)Cc2c[nH]nc21 | 585,134,990 | [C][C@H1][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][S] |
CCC(C)=CC[C@@H](O)C[C@@H]1CCS(=O)(=O)C1 | 1,900,882,407 | [C][C][C][Branch1][C][C][=C][C][C@@H1][Branch1][C][O][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)C23CC(C(=O)OC)(C2)C3)C1 | 1,846,113,530 | [C][=C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][=Branch2][C][Ring2][Ring1][Ring... |
CC(C)(C)C(=O)NCC(=O)OCCC(=O)Nc1nc2ccccc2n1-c1ccccc1F | 1,126,530,014 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
O[C@@H]1CN(CCOCCF)C2(CCCCC2)C1 | 2,217,461,003 | [O][C@@H1][C][N][Branch1][#Branch1][C][C][O][C][C][F][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S] |
C[C@]1(C(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)CC[C@@H](N)C1 | 1,915,983,774 | [C][C@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C@@H1][Branch1][C][N][C][Ring2][Ring1][#Branch1] |
CCC[C@@H](CN)[C@H](O)C1CCSCC1 | 1,933,570,160 | [C][C][C][C@@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][O][C][C][C][S][C][C][Ring1][=Branch1] |
CC(=O)N1[C@H](c2ccc(F)c(F)c2)CSc2nnc(C3CC3)n21 | 1,874,842,887 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][Ring2][Ring1][Ring2] |
CC[C@H](NC1C[C@@H]2CCC[C@H](C1)N2C(=O)C#CC1CC1)C(N)=O | 1,039,276,692 | [C][C][C@H1][Branch2][Ring1][N][N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Branch1][C][N][=O] |
C[C@@H](N[C@@H]1CCCN(C)CC1)C1(CO)CC1 | 696,045,669 | [C][C@@H1][Branch1][=C][N][C@@H1][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] |
Cc1cc(Br)cc(N)c1NC(=O)c1c(C)nn(C)c1C | 36,738,944 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][N][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
O=C(CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1)Nc1nncs1 | 509,669,711 | [O][=C][Branch2][Ring2][=Branch1][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][C][Ring2][Ring1][Ring2][N][C][=N][N][=C][S][Ring1][Branch1] |
C[C@H](NC[C@@H]1[C@H]2CCCN[C@@H]12)C(F)(F)F | 1,931,106,785 | [C][C@H1][Branch1][=C][N][C][C@@H1][C@H1][C][C][C][N][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
NCc1cnccc1OCCCc1ccccn1 | 2,085,684,936 | [N][C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCOCCC(=O)N(CC)C[C@@H](C)C(N)=S | 53,733,250 | [C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C@@H1][Branch1][C][C][C][Branch1][C][N][=S] |
C=CCCCN1C[C@H]2[C@@H](C1)OCCN2C(=O)CCc1ncc[nH]1 | 1,217,729,498 | [C][=C][C][C][C][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][C][=C][NH1][Ring1][Branch1] |
CC[C@H](N[C@@H]1C[C@H](C(C)C)N(Cc2ccccc2)C1)C1CCCC1 | 1,942,579,951 | [C][C][C@H1][Branch2][Ring1][O][N][C@@H1][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][C][C][C][Ring1][Branch1] |
CNC(=O)NC(=O)CN[C@@H](C)CN(C)C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,441,577,425 | [C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CCN1CCC[C@@H](N(C)C[C@@H](N)c2cccc(Br)c2)C1 | 2,158,731,861 | [C][C][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CCCc1cnc(NC(=O)NNC(=O)CN(C)C)s1 | 121,296,392 | [C][C][C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][S][Ring1][S] |
CCCN[C@@H](C)CN(C)C(=O)[C@H](C)OCC | 1,507,053,718 | [C][C][C][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C] |
Cn1cnnc1CN1CCN(C(=O)c2ccncc2)C(=O)C1 | 1,854,508,150 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C] |
C[C@H](CNC1CC1)CN1CCN(C(=O)OC(C)(C)C)CC(F)(F)C1 | 2,000,857,145 | [C][C@H1][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][S] |
C1C[C@H](N[C@@H]2CC[C@H]2C2CC2)C2(CC2)CN1 | 1,989,414,371 | [C][C][C@H1][Branch1][=N][N][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][S] |
CC(=O)[C@@]1(OCC(=O)O)CSCCC1(C)C | 2,245,574,755 | [C][C][=Branch1][C][=O][C@@][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][S][C][C][C][Ring1][O][Branch1][C][C][C] |
O=C(OCc1cnc(-c2ccccc2)s1)c1csc(COc2ccc(F)cc2)n1 | 900,524,330 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C] |
CO[C@@H](CN1CC(=O)C[C@@H]1C(C)C)C(C)C | 1,936,329,853 | [C][O][C@@H1][Branch1][P][C][N][C][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C] |
Cc1cc(OC[C@@H](C)[C@H]2CCCCN2)ncn1 | 700,305,411 | [C][C][=C][C][Branch1][#C][O][C][C@@H1][Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][=N][C][=N][Ring1][S] |
CCO[C@@H](CN(C)CCNC(=O)c1c(F)ccc(F)c1F)C1CC1 | 1,731,783,315 | [C][C][O][C@@H1][Branch2][Ring1][N][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][C][Ring1][Ring1] |
N=C(N)c1cccc(OCCOCCC2CC2)n1 | 2,064,304,258 | [N][=C][Branch1][C][N][C][=C][C][=C][C][Branch1][N][O][C][C][O][C][C][C][C][C][Ring1][Ring1][=N][Ring1][#C] |
COc1nccc(C(=O)N[C@H]2CCCN(C(=O)C#CC3CC3)C2)n1 | 950,761,854 | [C][O][C][=N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] |
COc1nc(C(=O)[C@@H]2[C@H](C)CCN2C(=O)OC(C)(C)C)cs1 | 1,930,755,407 | [C][O][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring2][Ring1][Ring2] |
CCN(C[C@H](N)Cc1cccnc1)[C@@H]1CCOC1 | 2,221,700,681 | [C][C][N][Branch1][#C][C][C@H1][Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][O][C][Ring1][Branch1] |
COc1cc(OC)cc(N2CC[C@H](NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)C2=O)c1 | 477,364,579 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][Branch2][N][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][#C] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cn3cc(C(F)(F)F)ccc3n1)C2)C(F)F | 1,795,165,331 | [O][=C][Branch2][Ring2][=C][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=N][Ring1][=N][C][Ring2][Ring1][#Branch1][C][Branch1][C][F][F] |
C[C@@H]1CC([C@@H](N)c2ncsn2)C[C@@H](C)O1 | 1,959,615,630 | [C][C@@H1][C][C][Branch1][N][C@@H1][Branch1][C][N][C][N][=C][S][N][=Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring1][=C] |