smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCCOc1nc(C)ccc1C(=O)NC[C@H]1COC2(CCCC2)O1 | 790,844,392 | [C][C][C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][=Branch2] |
CCCn1cncc1[C@@H](OCC)C(=O)O | 160,591,709 | [C][C][C][N][C][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][O] |
Cc1csc([C@H]2CCCN(C(=O)NC[C@@H](C)N(C)C3CC3)C2)n1 | 173,492,585 | [C][C][=C][S][C][Branch2][Ring1][#C][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][P][=N][Ring2][Ring1][=Branch1] |
Cc1cnc(N(C)C[C@@H]2CC[C@@H]2C)c(C(=N)N)n1 | 2,220,528,341 | [C][C][=C][N][=C][Branch1][=N][N][Branch1][C][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=N][Ring1][P] |
CC1(C)OC[C@H](c2cnc(C3CC3)nc2)[C@H]1N | 2,216,014,427 | [C][C][Branch1][C][C][O][C][C@H1][Branch1][S][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][C@H1][Ring1][#C][N] |
CC[C@@H](C)CNC(=O)NC[C@]1(F)C[C@H](N)C1 | 1,978,807,055 | [C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@][Branch1][C][F][C][C@H1][Branch1][C][N][C][Ring1][=Branch1] |
C=CCCC(=O)N[C@@H]1CN(C[C@H](O)C2CCCCC2)C[C@@H]1O | 1,219,344,733 | [C][=C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=C][O] |
COc1cc([C@@H](N)c2cc3cccc(Cl)c3o2)sc1Cl | 2,365,899,251 | [C][O][C][C][=C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2][S][C][=Ring1][P][Cl] |
CCOC(=O)[C@@]1(C(C)C)CCN(C(=O)C(=O)N[C@H](C)c2ccc(-n3ccnn3)cc2)C1 | 576,812,677 | [C][C][O][C][=Branch1][C][=O][C@@][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][#Branch2] |
COC1(CN(C)CC2CC(CO)C2)CCC1 | 1,900,540,706 | [C][O][C][Branch1][P][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1][C][C][C][Ring1][=C] |
CC1(C)CN(C(=O)[C@H]2C[C@@H](F)C2)C[C@@H]1CO | 1,904,933,351 | [C][C][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C][C@@H1][Ring1][=N][C][O] |
COc1ccncc1COC[C@H]1CNC[C@@H]1F | 2,008,031,360 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][O][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][F] |
CNCC[C@](C)(NCC1CCCCC1)C(=O)O | 2,304,563,366 | [C][N][C][C][C@][Branch1][C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CC[C@H](C(=O)N1C[C@@](C)(CO)CC1(C)C)N(C)C(=O)OC(C)(C)C | 2,022,109,165 | [C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN[C@@H](c1ccnnc1)[C@]1(O)CCC2(CC2)C1 | 2,022,100,976 | [C][N][C@@H1][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CN=c1cc(N[C@H](C)CSC(C)C)cn[nH]1 | 1,987,551,076 | [C][N][=C][C][=C][Branch1][=N][N][C@H1][Branch1][C][C][C][S][C][Branch1][C][C][C][C][=N][NH1][Ring1][=C] |
C[C@H](CNC(=O)[C@@H]1CC(=O)N(C(C)(C)C)[C@@H]1c1cnn(C)c1)COCc1ccccc1 | 479,803,835 | [C][C@H1][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ccc(CN(C)[C@H](C)CN)nc1C | 711,163,670 | [C][C][=C][C][=C][Branch1][N][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][N][=C][Ring1][=N][C] |
CCCN[C@H](c1ccc(OC)cc1Br)[C@H]1[C@@H](CC)[C@H]1C | 2,164,263,176 | [C][C][C][N][C@H1][Branch1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Br][C@H1][C@@H1][Branch1][Ring1][C][C][C@H1][Ring1][Branch1][C] |
O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1 | 33,312,936 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
O=Cc1c(Br)cccc1OC[C@@H]1C[C@@H]1C1CCCCC1 | 2,200,455,356 | [O][=C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1] |
C[S@](=O)C1(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)CCC1 | 437,637,838 | [C][S@][=Branch1][C][=O][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch2] |
CC(C)c1cnn(C)c1[C@@H](O)[C@@H]1[C@H]2COC[C@H]21 | 1,945,575,883 | [C][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
O=C(NCCCOC[C@@H]1CCCO1)C(=O)N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O | 580,856,073 | [O][=C][Branch1][=C][N][C][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O] |
C[C@@H]1CC(C)(C)C[C@]1(O)c1cncc2ncnn12 | 719,276,901 | [C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][Branch1][C][O][C][=C][N][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
Cc1nc(COc2cccc(C(=O)N3CCN(S(=O)(=O)Cc4ccon4)CC3)c2)no1 | 535,385,077 | [C][C][=N][C][Branch2][Ring2][N][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][=N][O][Ring2][Ring1][=C] |
Cc1nsc(NCCN(C)C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1C#N | 1,101,966,094 | [C][C][=N][S][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C][#N] |
CCC[C@@](CC)(OCC1CN(C)C1)C(=O)O | 1,899,503,318 | [C][C][C][C@@][Branch1][Ring1][C][C][Branch1][N][O][C][C][C][N][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
COC1(C[C@H](C)NC[C@H](O)C(C)C)CCC1 | 336,727,186 | [C][O][C][Branch1][P][C][C@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][C][C][C][Ring1][=C] |
C=CC(C)(C)C(=O)N1CCC[C@@H]1CN(C)C(=O)[C@@H]1CCCO1 | 1,002,769,348 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1] |
CC(C)NC(=O)[C@H](CN)Cc1ccccc1F | 50,304,266 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCn1nc(CN[C@H]2CCCOCC2)cc1C | 2,013,190,662 | [C][C][N][N][=C][Branch1][N][C][N][C@H1][C][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C] |
O=C(CCCC(F)F)Cc1ccc(Cl)c(Br)c1 | 2,216,413,746 | [O][=C][Branch1][=Branch2][C][C][C][C][Branch1][C][F][F][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] |
CCN[C@H](Cc1ccc(F)cc1Br)[C@@H]1CC[C@@H]2C[C@H]2C1 | 403,342,542 | [C][C][N][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
C[C@@H]1OCCN(C(=O)N[C@H](Cc2nccn2C)c2ccccc2)[C@@H]1C | 675,997,954 | [C][C@@H1][O][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][#Branch1][C] |
N[C@H]1C[C@@](F)(CNC(=O)[C@H]2CCC[C@H](F)C2)C1 | 1,974,022,891 | [N][C@H1][C][C@@][Branch1][C][F][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][S] |
Cc1ncc(CCN[C@H]2CC[C@H]3CC[C@H]2O3)o1 | 1,948,609,403 | [C][C][=N][C][=C][Branch1][S][C][C][N][C@H1][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][Ring1][Branch1][O][Ring1][S] |
CCN[C@@H](Cc1ccccc1)c1ccc(Br)c(F)c1F | 701,610,687 | [C][C][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][F] |
C[C@@H](NC(=O)NCc1ccnc(Oc2ccccc2)c1)c1nc(-c2ccccc2)cs1 | 593,345,724 | [C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] |
O=C1[C@H]2C[C@@H]([C@@H]3C[C@@H]23)N1CCCc1ccncc1 | 2,259,503,808 | [O][=C][C@H1][C][C@@H1][Branch1][Branch2][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][N][Ring1][Branch2][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CN1CCC(N2CC[C@H](NC(=O)[C@H]3CCCN(C(=O)CCOc4ccccc4)C3)C2)CC1 | 602,201,186 | [C][N][C][C][C][Branch2][Ring2][#Branch2][N][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C] |
C[C@H]1CCC[C@@H]1N(C)C(=O)[C@@H](F)[C@H](C)CN | 1,977,404,560 | [C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C@H1][Branch1][C][C][C][N] |
Cc1nnccc1CN(C)C[C@@]1(C)CCCCN1 | 2,261,292,172 | [C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C@@][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1] |
CCN(CC)CCCCN1C(=O)C(NCCCN(C)C)=C(c2c(C)cc(C)cc2C)C1=O | 1,873,118,639 | [C][C][N][Branch1][Ring1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][N][Branch1][C][C][C][=C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][=O] |
CCN(C)C(=O)c1cc(Br)cc(Br)c1N | 1,629,131,303 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N] |
CNC[C@]1(CCOCC(F)(F)F)CCCN1C(=O)OC(C)(C)C | 316,741,712 | [C][N][C][C@][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
N[C@@H](CCOCc1nncs1)C(F)F | 1,886,850,937 | [N][C@@H1][Branch1][N][C][C][O][C][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][C][F][F] |
C[C@H](Cc1ccco1)N1CCO[C@H](CCN)C1 | 2,007,152,727 | [C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C@H1][Branch1][Ring2][C][C][N][C][Ring1][=Branch2] |
F[C@]1(CN2CCC3(CC2)CSC3)CCOC1 | 2,212,149,594 | [F][C@][Branch1][P][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][S][C][Ring1][=Branch1][C][C][O][C][Ring1][#C] |
O=C(CO[C@@H]1CCOC1)NCCN(C1CC1)[C@@H]1CCNC1=O | 1,493,370,710 | [O][=C][Branch1][#Branch2][C][O][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][N][C][Ring1][Branch1][=O] |
C#CCNC(=O)CSc1nnc(-c2ccc(C)cc2)n1C | 9,964,128 | [C][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][N][C] |
O=C(c1cc(-c2ccc(F)cc2)on1)N1CC[C@H]2CC[C@@H](C1)[S@]2=O | 530,066,931 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][S@][Ring1][=Branch1][=O] |
CC(C)(C)OC(=O)N[C@H]1C[C@@H](NC(=O)C2CCN(C(=O)/C=C\c3ccccc3)CC2)C1 | 1,305,561,438 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][#Branch1] |
CN(CC[C@@](C)(N)C(=O)O)CC1(F)CCC1 | 1,983,896,846 | [C][N][Branch1][#C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][C][C][C][Ring1][Branch1] |
CC(C)c1nc(CN(C)[C@@H]2CCN(C(=O)C(=O)Nc3c[nH]nc3-c3nccs3)C2)no1 | 447,047,981 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring2][Branch2][C][N][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][N] |
COc1ccc(C(=O)Nc2ccc(C3(NC(=O)[C@@H]4CC=C(C)CC4)CCC3)cc2)cc1OC | 1,790,276,126 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][O][C] |
O=C(O)CCc1nc2c(Cl)cccn2n1 | 213,657,423 | [O][=C][Branch1][C][O][C][C][C][N][=C][C][Branch1][C][Cl][=C][C][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] |
CN([C@@H]1CCCNCC1)[C@@H]1C[C@@H]2OCCC[C@@H]21 | 1,942,180,896 | [C][N][Branch1][#Branch2][C@@H1][C][C][C][N][C][C][Ring1][#Branch1][C@@H1][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2] |
CO[C@@H](C)C(=O)N[C@@H](C)C1CN(C(=O)C(C)(C)C2CCCCC2)C1 | 1,424,473,606 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] |
COC(=O)c1cc(S(=O)(=O)N2CC[C@@H]3CN(C(=O)C(F)(F)F)C[C@H]3C2)cs1 | 1,622,134,996 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][Ring1][O][C][Ring1][#C][=C][S][Ring2][Ring1][#Branch1] |
C[C@@H](CC(F)F)NC[C@@H](N)C1(C)CC1 | 1,930,440,551 | [C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][N][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC(C)[C@@H](C)C(=O)N(C)C1CC(NCc2ccc3nonc3c2)C1 | 1,369,580,852 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][S][N][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][#C] |
COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)C(=O)N1CCCC2(CCOCC2)C1 | 427,625,004 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
O=C(Cc1cccc([N+](=O)[O-])c1)NC[C@@H]1CCN(C(=O)[C@@H]2CCCS2(=O)=O)[C@@H]1c1cccnc1 | 1,802,381,162 | [O][=C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C#CCCN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)[C@H]1COc2ccccc2C1 | 1,095,721,050 | [C][#C][C][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1cncc(C(=O)NC[C@@H](NC(=O)/C=C/c2ccco2)C(C)C)c1 | 1,721,662,145 | [C][C][=C][N][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] |
Cc1cnc([C@@H](C)NCc2cn[nH]c2)o1 | 380,228,562 | [C][C][=C][N][=C][Branch1][=C][C@@H1][Branch1][C][C][N][C][C][C][=N][NH1][C][=Ring1][Branch1][O][Ring1][=C] |
COc1cc(Cn2c(CC(C)C)nnc2N2CCO[C@@H](C(C)(C)C)C2)ccc1OCCO | 1,711,668,335 | [C][O][C][=C][C][Branch2][Ring2][Ring1][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][O] |
CC[C@@H](OC)C(=O)NCCC1CCN(Cc2cc(C3CC3)no2)CC1 | 1,401,071,551 | [C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][#C] |
Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)nn1C | 439,499,615 | [C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][=N][C] |
CN[C@H](C[C@H](C)OC)c1cnccc1N | 128,664,441 | [C][N][C@H1][Branch1][Branch2][C][C@H1][Branch1][C][C][O][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N] |
Cc1cc[nH]c1C(=O)N1CCC[C@H](N(C)C(=O)CCCOC(C)C)C1 | 1,720,989,828 | [C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][O][C][Branch1][C][C][C][C][Ring1][P] |
CCO[C@@H](C)C(=O)N(C)Cc1ccc(C)o1 | 79,003,960 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
COc1cnc(NC[C@H](O)CC(C)(C)C)nc1 | 226,130,405 | [C][O][C][=C][N][=C][Branch1][S][N][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#C] |
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)C(=O)CCC2 | 1,866,057,901 | [O][=C][Branch2][Ring1][N][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2] |
CC1(C)CO[C@@H](CC(=O)NC[C@@]2(C)CCN(C(=O)C(C)(C)C)C2)C1 | 1,459,531,570 | [C][C][Branch1][C][C][C][O][C@@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring2][Ring1][#Branch1] |
CCc1ncc(CN[C@@H](C)Cc2cnn(C)c2)[nH]1 | 1,971,282,506 | [C][C][C][=N][C][=C][Branch2][Ring1][C][C][N][C@@H1][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][NH1][Ring1][S] |
Cc1nc(C(C)C)oc1C(=O)NCCCNC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 | 1,350,107,349 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
CC(C)c1nsc(CN2CC[C@H](CNC(=O)CCC3CC3)C2)n1 | 1,404,037,326 | [C][C][Branch1][C][C][C][=N][S][C][Branch2][Ring1][Branch2][C][N][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=C][=N][Ring2][Ring1][Ring2] |
Cc1cc(I)cc(N[C@H](C)C2(C)CCCC2)c1 | 2,014,334,065 | [C][C][=C][C][Branch1][C][I][=C][C][Branch1][S][N][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] |
O=C(N[C@H]1CCC[C@@H](NCCOCC(F)F)C1)c1cccc(F)c1 | 1,714,391,466 | [O][=C][Branch2][Ring1][=Branch1][N][C@H1][C][C][C][C@@H1][Branch1][O][N][C][C][O][C][C][Branch1][C][F][F][C][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CC=CCC(=O)[C@@]1(O)CC[C@@H]1SC | 1,893,802,053 | [C][C][=C][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@@H1][Ring1][Branch1][S][C] |
CCN(C(=O)c1ccns1)[C@H](C)CNC(=O)C(C)(C)C(C)(F)F | 1,488,935,964 | [C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
CC[C@]1(C)NCC[C@@H]1N1CCO[C@H](C)CC1 | 1,900,176,316 | [C][C][C@][Branch1][C][C][N][C][C][C@@H1][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][C][C][C][C][Ring1][Branch2] |
COc1ccnc(CNC[C@@H](C)NC(=O)[C@@H]2CN(C)C(=O)N2)c1 | 1,401,639,834 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] |
CC(=O)c1c[nH]c(C(=O)N2CCc3nc[nH]c3[C@@H]2c2cccs2)c1 | 1,852,923,406 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch1] |
C[C@H]1CN(C(=O)CNO)CCc2ccccc21 | 1,999,823,093 | [C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] |
CC(C)(C)NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O | 69,452,528 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][N][C][Ring1][S][=O] |
Cc1cc(CN[C@H]2C[C@@H](CNC(=O)[C@@]3(C)C[C@H]4CC[C@H]3O4)C2)cs1 | 1,388,679,497 | [C][C][=C][C][Branch2][Ring1][S][C][N][C@H1][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][Ring1][Branch1][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1] |
Cc1cc(C(=O)N2CCS[C@@]23CCc2ccccc2C3)nn1C | 1,851,578,813 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][S][C@@][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][N][Ring2][Ring1][Branch1][C] |
CN(C(=O)CON)[C@@H]1CCC[C@@H]2CCCC[C@H]21 | 2,022,994,869 | [C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][N][C@@H1][C][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2] |
C[C@@H](O)CN[C@H](CO)CNC(=O)Cn1c(=O)oc2ccccc21 | 1,425,838,096 | [C][C@@H1][Branch1][C][O][C][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CNC(=O)CC(=O)N[C@H](C)CNC(=O)[C@@H]1C[C@H]1c1ccncc1 | 1,295,507,867 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C[C@@H]1C[C@@H](C(=O)NC[C@H](F)C2CCCCC2)N1 | 2,216,374,648 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][S] |
C[C@@H]1CN(Cn2nc(-c3cccs3)n(CCC(N)=O)c2=S)CCN1CC(C)(C)O | 780,503,090 | [C][C@@H1][C][N][Branch2][Ring1][N][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring1][#C][=S][C][C][N][Ring2][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O] |
COCCN(CCNC(=O)[C@@H]1CC2CCC1CC2)CC1CC(C)C1 | 1,403,981,931 | [C][O][C][C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch1] |
CCCN(C(=O)C=C1CCC1)[C@@H]1CCN(Cc2nnc(CC)o2)C1 | 1,567,680,841 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C@@H1][C][C][N][Branch1][=N][C][C][=N][N][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1][C][Ring1][=N] |
Cc1cc(Cl)ccc1C(=O)N1CC2(CCCN2C(=O)[C@@H]2CCC[C@H]3CCCC[C@@H]32)C1 | 1,843,933,738 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
COC[C@@H](N=c1cc[nH]cc1CO)C(C)C | 1,975,618,279 | [C][O][C][C@@H1][Branch1][N][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][O][C][Branch1][C][C][C] |
CC(C)c1nccn1Cc1cccc(NC(=O)C(=O)N2CCN(C(C)(C)C(N)=O)CC2)c1 | 536,989,133 | [C][C][Branch1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] |