smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COC(=O)c1ccc([C@H](OC)C(C)(C)O)cc1 | 1,951,705,356 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][=N] |
CC(C)n1ccc(C[C@H]2CC=C[C@H]2O)n1 | 1,974,687,277 | [C][C][Branch1][C][C][N][C][=C][C][Branch1][#Branch2][C][C@H1][C][C][=C][C@H1][Ring1][Branch1][O][=N][Ring1][N] |
CC(C)Sc1ccccc1C(=O)NCC1(NC(=O)c2ccccc2SC(C)C)CC1 | 446,601,983 | [C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][C][C][C][C][Ring1][S] |
CCC[C@@H]1C[C@H]1C(=O)NC[C@@H](CC)NC(=O)c1sccc1F | 1,409,407,648 | [C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][F] |
CCN1CC[C@@](NC2(C)CCC2)(C(=O)O)C1 | 1,903,976,769 | [C][C][N][C][C][C@@][Branch1][O][N][C][Branch1][C][C][C][C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=C] |
CCOC(=O)NCc1ccc(S(=O)(=O)NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)cc1 | 916,768,304 | [C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][Branch2] |
CN[C@H](C)C(C)(C)CN(C)C(C)(C)COC | 381,692,453 | [C][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C] |
Cc1cnc(Cl)c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@H](C)N4C[C@H]5C[C@@H]5C4)C[C@@H]32)c1 | 1,786,256,803 | [C][C][=C][N][=C][Branch1][C][Cl][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C] |
CCOC1CC2(C1)C[C@H]2C(=O)NC[C@@H](O)CS(C)(=O)=O | 1,420,355,498 | [C][C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
C#CCN(CC(=O)O)Cc1nc(O)c2ccc(Cl)cc2n1 | 1,588,425,544 | [C][#C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][O][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][N] |
O=c1cc(I)cnn1CC1(CO)COC1 | 307,216,332 | [O][=C][C][=C][Branch1][C][I][C][=N][N][Ring1][#Branch1][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1] |
CCc1ccc([C@H](O)CNC(=O)N[C@@H]2CCc3cc(Br)ccc3NC2=O)cc1 | 1,254,603,127 | [C][C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch2] |
Cc1ccc(OCCNC(=O)C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c(C)c1 | 559,462,360 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][=N] |
C#CCN1CC2(C1)CN(C(=O)c1sccc1-n1ccnn1)CCO2 | 1,053,301,773 | [C][#C][C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=C][N][=N][Ring1][Branch1][C][C][O][Ring2][Ring1][Ring1] |
C[C@@H]1[C@@H](NC(=O)CCC(F)(F)F)CCN1C(=O)/C=C/c1ccco1 | 1,718,648,238 | [C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1] |
C[C@@H](CC1CCC1)Nc1cnc(CO)cn1 | 894,982,333 | [C][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][=C][N][=C][Branch1][Ring1][C][O][C][=N][Ring1][Branch2] |
CC[C@@H](CN)[C@@H](O)C(=O)C[C@H]1C[C@](C)(F)C1 | 1,992,319,191 | [C][C][C@@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C@H1][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1] |
C[C@](OCCCN)(c1ccnn1Cc1ccccc1)[C@@H]1CCCOC1 | 2,262,388,659 | [C][C@][Branch1][=Branch1][O][C][C][C][N][Branch1][P][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
CNC(=O)[C@H](C)N1CC[C@@H]1CNC(=O)COCc1cc(C)on1 | 1,423,119,376 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] |
CN(C)C(=O)OCCNCC[C@H]1CCCCO1 | 689,079,715 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
Cc1ccc(C(=O)N[C@H]2C[C@@H](NCCNS(C)(=O)=O)C2)o1 | 1,490,991,131 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=N][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][N][O][Ring2][Ring1][Ring2] |
Nc1cc2ccccc2c(N2CCOCCN2)n1 | 2,223,341,266 | [N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][O][C][C][N][Ring1][#Branch1][=N][Ring1][P] |
CCCCc1ccc(C(=O)NC[C@H]2CN(CC#N)CCO2)cc1 | 1,035,436,096 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Ring2][C][C][#N][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] |
Cc1cc(C(=O)N[C@H](C)CNC(=O)C2(C(F)F)CCC2)oc1C | 1,373,038,903 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1][O][C][=Ring2][Ring1][Branch1][C] |
CC[C@@H](CSC)NC(=O)C(=O)Nc1cccc(-c2ncc(C)o2)c1 | 368,588,472 | [C][C][C@@H1][Branch1][Ring2][C][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N] |
O=C(CN1CCOC1=O)NC[C@@H]1CCN(C(=O)c2ccc(F)cn2)[C@@H]1c1cccnc1 | 1,803,336,995 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@H]1Nc2cccc3c2N(CCO3)C1=O | 77,254,214 | [C][C][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=N][=O] |
CCOC(=O)[C@@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C1 | 921,729,793 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][S] |
CC(C)[C@@H](C)CNC(=O)[C@@H](F)CCN | 1,955,249,165 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][C][N] |
O=C(Nc1cc(C(=O)N(Cc2ccccc2F)C2CC2)ccc1Cl)c1cccs1 | 18,213,835 | [O][=C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][Cl][C][=C][C][=C][S][Ring1][Branch1] |
CSc1cc(N2CC(NS(N)(=O)=O)C2)nc(SC)n1 | 1,364,232,622 | [C][S][C][=C][C][Branch2][Ring1][C][N][C][C][Branch1][#Branch2][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][=Branch2][=N][C][Branch1][Ring1][S][C][=N][Ring1][P] |
COCC1CC(S[C@@H]2CC[C@@H]2O)C1 | 2,209,350,742 | [C][O][C][C][C][C][Branch1][=Branch2][S][C@@H1][C][C][C@@H1][Ring1][Ring2][O][C][Ring1][#Branch2] |
C[C@@H](CCCNCc1cc(O)ccc1Cl)NC(=O)c1ncccn1 | 1,485,741,353 | [C][C@@H1][Branch2][Ring1][C][C][C][C][N][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1] |
C=CCn1cc(C(=O)NC[C@@H]2CCN2[C@H](C)c2nncn2C)nn1 | 1,038,792,462 | [C][=C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][N][=N][Ring2][Ring1][Branch1] |
CC1CC(CCNC[C@H]2CO[C@@H](C)CN2)C1 | 1,979,194,112 | [C][C][C][C][Branch1][S][C][C][N][C][C@H1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][Ring1][#C] |
C[C@H]1[N]SC(c2ccc(O)c(F)c2)=N1 | 725,635,765 | [C][C@H1][NH0][S][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][=N] |
C[C@H](CCc1ccc(O)cc1)N(C)c1nnc(-c2ccccn2)n1CC1([S@@](C)=O)CC1 | 1,303,658,531 | [C][C@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NCc1nc2c(s1)CCN(C(=O)c1ccc3oc(O)nc3c1)C2 | 1,589,687,605 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][C][O][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
COCCNC[C@@H](CC(C)C)NC(=O)c1ccc2ncsc2c1 | 1,667,119,067 | [C][O][C][C][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] |
CC(C)(C)OC(=O)NC[C@@H]1CCN(C2(CN)CC3(CCCC3)C2)C1 | 2,018,822,296 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][Ring1][#C] |
Cc1ccc(NC(=O)N2CC3(CC(O)C3)C2)cc1 | 1,202,421,083 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][C][Branch1][C][O][C][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring1][P] |
CCc1ccccc1[C@H](NC)[C@H](CNC(=O)OC(C)(C)C)CC(C)C | 406,188,804 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][N][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C] |
CCn1nnc(Br)c1[C@H](OCC(=O)O)[C@H]1CC[C@@H](C)C1 | 2,290,984,496 | [C][C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
O=C(O)C12CC(C[C@]3(F)CCOC3)(CO1)C2 | 2,212,323,994 | [O][=C][Branch1][C][O][C][C][C][Branch1][N][C][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][Branch1][Branch1][C][O][Ring1][N][C][Ring1][=N] |
CN(CCNC[C@@H]1CCCOC1)C(=O)CCc1ccc2[nH]ccc2c1 | 1,267,403,321 | [C][N][Branch1][=N][C][C][N][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] |
O=C1CCCC[C@H](C(=O)N[C@H]2CCCCN(C(=O)C#CC3CC3)C2)N1 | 943,528,164 | [O][=C][C][C][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][=C][N][Ring2][Ring1][Branch2] |
Cc1cc(NC(=O)C(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)C3)CC2)ccc1N(C)C | 731,287,138 | [C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][P][=C][C][=C][Ring2][Ring1][N][N][Branch1][C][C][C] |
C[C@@H]1CCN(C(=O)CCc2cnc[nH]2)[C@H](CNC(=O)CC(C)(C)C)C1 | 1,406,669,479 | [C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
CN[C@H](c1cc(F)c(Br)cc1F)[C@H]1C[C@@H]2CCC[C@@H]2C1 | 2,183,413,545 | [C][N][C@H1][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
Cn1cnc(NCC[C@H]2CCCNC2)c1 | 1,928,125,450 | [C][N][C][=N][C][Branch1][N][N][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=C][Ring1][=C] |
C#CCC[C@@H](O)CNC(=S)Nc1ccc2c(c1)OCCO2 | 798,386,427 | [C][#C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CCn1cc(N)c(C(=O)N(C)[C@H](C)C2CC2)n1 | 87,875,002 | [C][C][N][C][=C][Branch1][C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][=N][Ring1][#C] |
CC[C@@](C)(CO)CN[C@@H](C)[C@H](C)OC | 1,955,633,817 | [C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C] |
Cc1sc(C(=O)c2ccc(F)c(C)c2F)c(Br)c1C | 2,231,079,648 | [C][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][F][=C][Branch1][C][Br][C][=Ring1][P][C] |
COCC1(CCNC(=O)NCc2noc3cc(F)ccc23)CCC1 | 868,649,384 | [C][O][C][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1] |
Nc1ccccc1CNC(=O)CN1CCCCC1 | 2,033,793,326 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1] |
Cc1conc1C(=O)NC[C@](C)(NC(=O)C1CCC=CCC1)C1CC1 | 1,356,956,497 | [C][C][=C][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C5=CC[C@]43C)[C@@H]2C1 | 100,777,728 | [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][N][=C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][R... |
CC[C@H](CNC(=O)c1cnoc1-c1ccco1)NCc1ocnc1C | 1,665,809,248 | [C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][=N][C][=Ring1][Branch1][C] |
CO[C@H](C)CC(=O)N(C)C[C@@H](C)NC(=O)c1ccc2c(c1)CCCC2 | 1,510,486,145 | [C][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] |
C[C@@H](C#N)C(=O)N1CC[C@H](N(C)Cc2cc(C3CC3)no2)C1 | 971,212,218 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][S] |
COc1cc(C(=O)N2CC(O)(c3ccc(F)cc3)C2)ccc1Cl | 369,391,653 | [C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][Cl] |
CC(C)(C)OC(=O)N1CCC[C@H](CNC2CC([C@H]3CCNC3)C2)C1 | 2,246,931,111 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][C][N][C][C][C][Branch1][Branch2][C@H1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][P] |
Cc1nn(C)c(C)c1N[C@H](C)[C@H]1CCC[C@@H]1O | 2,214,103,195 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C@H1][Branch1][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O] |
CCc1cnc(CC(=O)N2CCCC[C@H]2CCNC[C@H](C)CC)[nH]1 | 1,496,398,172 | [C][C][C][=C][N][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][C@H1][Branch1][C][C][C][C][NH1][Ring2][Ring1][=Branch1] |
CN[C@H](c1ncc(C)cc1C)[C@@H](O)C1(N(C)C(=O)OC(C)(C)C)CC1 | 2,045,598,035 | [C][N][C@H1][Branch1][=N][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] |
CCN1CCOC[C@@H]1C(=O)NCC1(Nc2ccc(C#N)nn2)CC1 | 1,110,276,122 | [C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][C][Ring1][N] |
CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(C(=O)N1CCc3nccnc3C1)CCO2 | 1,683,760,069 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring2] |
COc1cc(N2CCN(c3nnc(CC(C)C)n3CCN3CC=CCC3)CC2)ccc1F | 1,315,342,526 | [C][O][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][N][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=N][F] |
COC(=O)[C@@H]1CCN(c2nnc(-c3ccc(Cl)cc3OC)n2CCS(C)(=O)=O)C1 | 1,618,869,149 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][N][Ring1][=C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][=Branch2] |
C#CCOCCC(=O)N1CC[C@H]2[C@@H]1CCCN2C(=O)[C@H]1C[C@@H]1C | 1,056,502,444 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C] |
CCc1c[nH][nH]c1=NC(=O)c1ccccc1C=O | 2,029,161,726 | [C][C][C][=C][NH1][NH1][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O] |
CNC[C@H](F)c1cc(Cl)cnc1OC | 2,241,986,002 | [C][N][C][C@H1][Branch1][C][F][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][O][C] |
COC[C@H](NC(=O)C(=O)Nc1ccc(N2CCN(C)CC2)c(Br)c1)C1CC1 | 787,888,918 | [C][O][C][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][Br][=C][Ring1][=C][C][C][C][Ring1][Ring1] |
CN(Cc1ccc(O)cc1)C[C@@H]1COCCC1=O | 2,035,384,534 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@@H1][C][O][C][C][C][Ring1][=Branch1][=O] |
COCC(C)(C)CN[C@@H]1CCN(C)CC1(C)C | 1,999,368,209 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C@@H1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C] |
C[C@@H]1[C@H](C(=O)O)CCCN1CCC(C)(C)N | 1,897,039,070 | [C][C@@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Ring1][=Branch2][C][C][C][Branch1][C][C][Branch1][C][C][N] |
Cc1ccc(CCNc2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccco3)n2)cc1 | 82,166,398 | [C][C][=C][C][=C][Branch2][Ring2][=N][C][C][N][C][=N][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring1][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S] |
CC(=O)N(C)CC(=O)N[C@H](C)[C@H](C)NC(=O)c1cc(C)ncn1 | 1,508,499,137 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1] |
CC[C@@H](C)OCC(=O)NC[C@H](C)Nc1ccc(C#N)c(C)n1 | 1,097,760,301 | [C][C][C@@H1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=N][Ring1][=Branch2] |
C[C@@H]1CCc2nc(-c3nccn3C)nc(O)c2C1 | 2,083,061,082 | [C][C@@H1][C][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][Branch1][C][O][=C][Ring1][=N][C][Ring1][P] |
CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cs2)cc1 | 23,755,476 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=N][C][Branch2][Ring2][C][C][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C][=C][S][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
O=C(Nc1ccc2cnccc2c1)N1CCOC[C@@H]1[C@@H]1CCCO1 | 333,746,915 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
CC(C)CCON[C@@H]1C[C@H](O)C1(C)C | 1,930,154,512 | [C][C][Branch1][C][C][C][C][O][N][C@@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][Branch1][C][C][C] |
CN(C(=O)c1cc(Br)c(Cl)s1)C1CCNCC1 | 1,968,854,047 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][S][Ring1][#Branch1][C][C][C][N][C][C][Ring1][=Branch1] |
CN1CCC[C@@H](N[C@@H]2CC[C@H]3CCN(C(=O)OC(C)(C)C)[C@H]2C3)C1 | 721,796,039 | [C][N][C][C][C][C@@H1][Branch2][Ring1][=C][N][C@@H1][C][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][#C][C][Ring1][=N][C][Ring2][Ring1][#Branch1] |
CN=c1cc(C(=O)N[C@H]2C[C@H]3CC[C@H](C3)C2)c(Br)c[nH]1 | 2,361,255,639 | [C][N][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][C][Branch1][C][Br][=C][NH1][Ring2][Ring1][C] |
COCC(C)(C)[C@H](O)C(=O)c1cncc(C)n1 | 2,011,512,920 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=N][Ring1][#Branch1] |
COC[C@H]1C[C@H]1CSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O | 1,990,696,033 | [C][O][C][C@H1][C][C@H1][Ring1][Ring1][C][S][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C | 36,006,112 | [C][C][N][C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Bra... |
Cc1ccc(S(=O)(=O)NCCN2CCN(C(=O)CSC(F)(F)F)CC2)cc1 | 731,878,942 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2] |
N[C@]12CC[C@H]1CN([C@@H]1CCCCC[C@H]1O)C2 | 1,894,527,817 | [N][C@][C][C][C@H1][Ring1][Ring2][C][N][Branch1][O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][O][C][Ring1][#C] |
CC1=CCCC[C@H]1NCc1noc(C)n1 | 1,974,683,743 | [C][C][=C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] |
C[C@H](c1cn(C)nn1)N1[C@H](CN)C[C@H]2CCC[C@@H]21 | 2,046,282,340 | [C][C@H1][Branch1][O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][N][C@H1][Branch1][Ring1][C][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch2] |
N#Cc1ccc(N2CCC[C@@]3(CCN(C(=O)C4CC4)C3)C2)nn1 | 1,064,550,816 | [N][#C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][C@@][Branch2][Ring1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1] |
COc1cc(Br)cc(C)c1NC(=O)[C@@H](N)CC(F)F | 388,547,891 | [C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][F][F] |
COc1cncc(CN2C[C@@H](C)[C@H](CNC(=O)CSCC#N)C2)n1 | 1,101,736,028 | [C][O][C][=C][N][=C][C][Branch2][Ring1][=Branch2][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][S][C][C][#N][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] |
CN(C)CCC(=O)NC[C@@H]1CCCN1C[C@H](O)Cn1cccn1 | 1,442,795,694 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1] |
CC(C)(C)OC(=O)c1cccc(C(=O)NCc2noc(C3CC3)n2)c1 | 354,946,173 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring2][Ring1][C] |
CC(C)NCCCN(C)C(=O)[C@@H]1CCO[C@@H]1C | 1,276,297,266 | [C][C][Branch1][C][C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C] |