smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCCCOc1ccccc1NC(=O)NC[C@@]1(CCO)CCOC1 | 137,174,516 | [C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@][Branch1][Ring2][C][C][O][C][C][O][C][Ring1][Branch2] |
CCN(CC)CC(=O)NC[C@H](NC(=O)c1ccc(C)c(C)c1)C(C)C | 1,532,744,278 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C] |
O=C(CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1Br | 409,328,025 | [O][=C][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][=C][=C][\C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CCOC(=O)[C@]1(C[C@@H]2CC[C@H]3C[C@H]32)C=CCN1 | 2,215,675,004 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][N][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][=C][C][N][Ring1][N] |
O=C(N[C@@H](CCO)C1CCCC1)c1ncccc1NCC1CCC1 | 1,456,309,570 | [O][=C][Branch1][#C][N][C@@H1][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Ring2] |
C[C@@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1cccc(C#N)c1 | 7,681,729 | [C][C@@H1][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] |
CC[C@@H](NC(C)=O)C(=O)N1CCC(N2CCC(NC(=O)Cc3ccccc3)CC2)CC1 | 1,834,484,546 | [C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
CO[C@@H](CN[C@H]1C[C@H](CNC(=O)c2[nH]ccc2C)C1)c1ccccc1 | 1,368,554,773 | [C][O][C@@H1][Branch2][Ring1][=Branch2][C][N][C@H1][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1C[C@@H](CC(=O)NCCc2ccco2)CN1 | 2,249,234,796 | [C][C@@H1][C][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][N][Ring1][S] |
CC[C@@H]1CC[C@H](C(=O)NCCCN(C)c2cnc(C#N)cn2)O1 | 1,095,657,067 | [C][C][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][O][Ring2][Ring1][Branch1] |
CC1(C)OC[C@@H](NS(=O)(=O)c2cc(C(=O)O)co2)[C@@H]1O | 2,199,439,278 | [C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][O][Ring1][Branch2][C@@H1][Ring2][Ring1][C][O] |
C[C@@H](NCCCOC(=O)N(C)C)c1ccnn1Cc1ccccc1 | 2,024,697,641 | [C][C@@H1][Branch1][#C][N][C][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1csc(C[C@@H](O)[C@H](O)C(C)(C)C)n1 | 235,790,605 | [C][C][=C][S][C][Branch2][Ring1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C] |
CCNCCCNC[C@H]1C[C@@H]1C1CCOCC1 | 2,022,382,584 | [C][C][N][C][C][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1] |
CSc1cc(Cn2c(Nc3cnn([C@@H]4CC4(F)F)c3)nnc2C(=O)NC(C)C)ccn1 | 1,771,423,122 | [C][S][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][N][C][C][=N][N][Branch1][#Branch2][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Ring1][#Branch2][=N][N][=C][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][=N] |
CC(=O)NCc1ccc(CNC(=O)N(C)OCc2ccccc2)cc1 | 854,278,111 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] |
Cc1oc(C2CC2)nc1C(=O)OCc1cn(C)nc1Br | 869,516,492 | [C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br] |
C[C@H](CCCN)C(=O)Cc1cc(Cl)n(C)n1 | 706,158,033 | [C][C@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][Cl][N][Branch1][C][C][N][=Ring1][#Branch1] |
CCS(=O)(=O)NCCn1c(-c2ccccc2C)nnc1N1CCO[C@H]([C@@H]2CCCO2)C1 | 1,503,283,244 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N][C][C][O][C@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O] |
Cc1cc(C(=O)N2CCC(N3CCC(NC(=O)c4cc[n+]([O-])cc4)CC3)CC2)ccc1O | 1,836,052,706 | [C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=C][O] |
O=C(NC1CN(CCCCC(F)(F)F)C1)c1cc(C2CC2)on1 | 1,481,575,347 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] |
CC(C)Cn1cc(NC2CC(C)(N)C2)cn1 | 1,977,621,999 | [C][C][Branch1][C][C][C][N][C][=C][Branch1][=C][N][C][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][=Branch1][C][=N][Ring1][N] |
Oc1ccc(C(F)(F)F)cc1Cn1ncc(C2CCCCC2)c1I | 2,070,301,778 | [O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][N][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][O][I] |
CC[C@H](C)[C@H](NC)C(=O)N[C@H]1CSC[C@H]1C | 1,982,413,115 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][N][C][C][=Branch1][C][=O][N][C@H1][C][S][C][C@H1][Ring1][Branch1][C] |
CC(C)C(=O)N[C@H]1CCCN(c2nnc(C(C)(C)C)n2Cc2ccc([C@H](C)O)cc2)C1 | 1,750,548,236 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch2] |
FC(F)[C@H]1CCN(C[C@H]2CNC23CCC3)C1 | 1,901,222,536 | [F][C][Branch1][C][F][C@H1][C][C][N][Branch1][=N][C][C@H1][C][N][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][Ring1][=N] |
O=C(NC1CC2(CCC2)C1)[C@@H]1[C@@H]2CCCN[C@H]21 | 1,945,787,184 | [O][=C][Branch1][#C][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C@@H1][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
C1C[C@@H]2[C@H](CN1)[C@@H]2COC[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,897,881,433 | [C][C][C@@H1][C@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C@@H1][Ring1][Branch1][C][O][C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@@H]1CCCN(C(=O)c2cccnn2)[C@H]1CNCC=C(Cl)Cl | 1,319,861,365 | [C][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C@H1][Ring1][=C][C][N][C][C][=C][Branch1][C][Cl][Cl] |
O[C@@H](C1=CCCO1)[C@H]1CC(F)(F)CCN1 | 1,933,562,105 | [O][C@@H1][Branch1][Branch2][C][=C][C][C][O][Ring1][Branch1][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][C][N][Ring1][Branch2] |
COc1cccc([C@H](CN)N2C[C@H]3CC[C@H]2[C@@H]3NC(=O)OC(C)(C)C)c1Br | 2,195,118,829 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C@H1][Branch1][Ring1][C][N][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][Br] |
C[C@@H](C(=O)N1CCC[C@H](CN(C)C(=O)Cc2cnoc2)C1)C(C)(C)C | 1,430,045,039 | [C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=N][O][C][=Ring1][Branch1][C][Ring1][P][C][Branch1][C][C][Branch1][C][C][C] |
CC(=O)N[C@@H](CC(=O)N[C@H]1C[C@@H](NCC2CCCC2)C1)C(N)=O | 1,436,972,524 | [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][Branch1][C][N][=O] |
COCCC1(C(=O)NC2(CNC(=O)c3nnn(C)n3)CC2)CC1 | 1,506,175,407 | [C][O][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
C=CCCN1C[C@H]2[C@H](NC(=O)c3cnccc3N(C)C)[C@H]2C1 | 962,310,818 | [C][=C][C][C][N][C][C@H1][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
CCOCC(C)(C)CNC(=O)[C@@H]1CCCn2cc(C(F)(F)F)nc21 | 627,326,240 | [C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=Branch2][Ring1][=N] |
Cc1noc([C@@H]2CCCN2/C(O)=N/[C@@H]2CCO[C@H]2C2CC2)n1 | 329,202,633 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][/C][Branch1][C][O][=N][/C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] |
COC[C@@H]1C[C@@H]1C[C@H](O)[C@@H]1C2C[C@@H]3C1[C@@H]3C2 | 1,988,955,970 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@H1][Branch1][C][O][C@@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CCc1cn[nH]c(=N[C@@H](CC(=O)O)C2CC2)c1 | 2,250,837,243 | [C][C][C][C][=N][NH1][C][=Branch1][S][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][=Ring1][#C] |
COCC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2Br)CC1 | 479,035,961 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][C][Ring2][Ring1][Ring2] |
Cc1csc2c1[C@H](N)C[S@](=O)C2 | 75,126,680 | [C][C][=C][S][C][=C][Ring1][Branch1][C@H1][Branch1][C][N][C][S@][=Branch1][C][=O][C][Ring1][Branch2] |
C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)N(C)Cc1ccccc1 | 17,829,023 | [C][C@H1][Branch2][Ring1][O][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(C[C@@H](c1ccccc1)c1ccc(F)c(F)c1)NCC(=O)N1CCCC[C@@H]1CCO | 1,868,950,453 | [O][=C][Branch2][Ring1][O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][O] |
CC[C@H](Oc1ccc(Cl)cc1C)C(=O)N1CCN(CCOc2ccc(C)nn2)CC1 | 1,852,792,822 | [C][C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][S] |
CCn1cncc1-c1nc(=N)[nH]c2c1CCCC2 | 2,040,508,046 | [C][C][N][C][=N][C][=C][Ring1][Branch1][C][=N][C][=Branch1][C][=N][NH1][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1] |
C[C@@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)c1ccccc1)c1noc(-c2ccccc2)n1 | 490,588,816 | [C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] |
CCCCC(=O)N[C@@H](CNC(=O)[C@@H]1CCc2ccccc2O1)C1CC1 | 1,493,647,914 | [C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
CC(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4c(F)cc(F)cc4[nH]3)C[C@@H]21 | 1,790,866,983 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
CCn1ncc(C(=O)N2CCCCC[C@H]2C[C@@H](C)Br)n1 | 2,172,447,002 | [C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][C][Br][=N][Ring2][Ring1][C] |
CCN(CC)[C@@H]1CC[C@@H](C)[C@](N)(C(=O)O)C1 | 1,982,769,711 | [C][C][N][Branch1][Ring1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O] |
COCCCNC(=O)[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 | 1,861,672,315 | [C][O][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(CCl)CS(=O)(=O)N1CCC[C@@H]1C(N)=O | 867,356,218 | [C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][N][=O] |
CC(C)[C@@H](CN)CC(=O)N[C@@H]1CN(Cc2ccccc2)CC1(C)C | 720,786,335 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][Branch1][C][C][C] |
CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](O)(C(=O)Cc2cccc(F)c2Br)C1 | 2,370,499,832 | [C][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@][Branch1][C][O][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][=Branch2] |
CC[C@H]1[C@H](O)CCN1C[C@H]1CC2(CCC2)CN1 | 2,251,077,020 | [C][C][C@H1][C@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][N][Ring1][Branch2] |
COc1ccc(C(=O)N2CCC[C@@H]2C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1 | 798,786,345 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=N] |
O=C(O)C[C@H]1CCCN([C@@H]2CC[C@@H]3C[C@H]32)C1 | 1,993,352,593 | [O][=C][Branch1][C][O][C][C@H1][C][C][C][N][Branch1][O][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][Ring1][N] |
COC(=O)[C@@]1([C@@]2(O)C=CCCC2)CCCN(C(=O)OC(C)(C)C)C1 | 2,000,722,160 | [C][O][C][=Branch1][C][=O][C@@][Branch1][N][C@@][Branch1][C][O][C][=C][C][C][C][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] |
COCCn1ccc(NC(=O)N[C@H](C(F)F)C2CCCCC2)n1 | 621,510,865 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] |
COc1ccc2c(CC(=O)O[C@@H](C)c3nncn3C)coc2c1C | 869,575,603 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][C] |
CN(C)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1F | 507,570,664 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][F] |
CC(C)(C)OC(=O)N1CC(OCCCOc2cc(F)ccc2N)C1 | 2,026,039,039 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][O][C][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][Ring1][P] |
COC(=O)c1cc(S(=O)(=O)N2CCn3cnnc3[C@H]2C)c(F)cc1Br | 790,916,913 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][Br] |
C/C(=C/C(=O)NC1(CCO)CN(Cc2ccc(Cl)cc2)C1)C1CC1 | 1,700,504,073 | [C][/C][=Branch2][Ring1][S][=C][/C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring1][Ring1] |
CC(C)[C@H]1CCN(C(=O)N[C@H]2C[C@H](NC(=O)OC(C)(C)C)C2)C1 | 1,434,840,218 | [C][C][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring2][Ring1][Ring2] |
CCCN[C@H](CCC[C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C)CC1CC1 | 2,298,867,295 | [C][C][C][N][C@H1][Branch2][Ring1][=Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
N[C@H](C[C@H](O)C1=CCOCC1)c1ccccc1 | 1,941,860,145 | [N][C@H1][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1OCC[C@H]1N(C)C[C@H](N)C(C)(C)C | 134,663,285 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C] |
CCC[C@@](N)(Cc1cnsn1)C1CC1 | 705,381,301 | [C][C][C][C@@][Branch1][C][N][Branch1][=Branch2][C][C][C][=N][S][N][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@@H](C#N)C(=O)NCC1(NC(=O)C[C@@H]2CCCC(=O)N2)CCCC1 | 1,409,470,878 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][S] |
CC(=O)N1CSC[C@H]1C(=O)N1CCN(CCO)[C@H](C)C1 | 408,377,658 | [C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch2] |
CC(C)(C)OC(=O)NC1(CNC(=O)N2CCC[C@@H](Cn3ccnn3)C2)CCCCCC1 | 752,646,086 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][N][C][C][C][C][C][C][Ring2][Ring1][#Branch1] |
COCCCC(=O)N1CC[C@H](C)[C@H](CNC(=O)CCC2(C)CC2)C1 | 1,735,542,383 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][P] |
CCCCNC(=O)OC[C@@H]1CCCCN1C(=O)NCC[C@@H](C)F | 497,235,406 | [C][C][C][C][N][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][F] |
CC(C)n1c(Sc2ccc3c(c2)S(=O)(=O)N=C3Cl)nnc1C1CCNCC1 | 1,612,003,979 | [C][C][Branch1][C][C][N][C][Branch2][Ring1][Branch2][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][Branch2][Cl][=N][N][=C][Ring2][Ring1][C][C][C][C][N][C][C][Ring1][=Branch1] |
CN(C)c1cccc(CN[C@H](CNC(=O)C2(C)CCC2)C2CC2)c1 | 1,370,217,217 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] |
CCNC(=N)N(C)[C@H]1COC2(CCCCC2)C1 | 2,009,137,280 | [C][C][N][C][=Branch1][C][=N][N][Branch1][C][C][C@H1][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] |
COCCn1ncc2ccc(NC(=O)C(=O)N3CCN([C@@H](C)c4nccs4)CC3)cc21 | 681,054,254 | [C][O][C][C][N][N][=C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O] |
C[C@@H]1C(CN(C)C(=O)N[C@H](C(=O)O)[C@@H](C)OCc2ccccc2)[C@H]1C | 2,043,303,701 | [C][C@@H1][C][Branch2][Ring1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch1][C] |
O[C@H](CC[C@@]12CCOC[C@H]1C2)C(F)F | 1,891,663,102 | [O][C@H1][Branch1][=C][C][C][C@@][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Branch1][C][F][F] |
CNC(=O)c1cccc(C(=O)N2CCN([C@@H]3CCCN(Cc4ccccc4)C3=O)CC2)n1 | 1,329,126,110 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][N] |
CC(C)n1cncc1N1C[C@@H](F)C[C@@H](O)C1 | 2,210,852,469 | [C][C][Branch1][C][C][N][C][=N][C][=C][Ring1][Branch1][N][C][C@@H1][Branch1][C][F][C][C@@H1][Branch1][C][O][C][Ring1][Branch2] |
CC/C=C(/C)C(=O)N[C@@H](C)CNC(=O)Cc1ccc(Cl)s1 | 1,295,492,189 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
Cc1csc([C@@H](NC(=O)N2C[C@@H]3CCC[C@H](C2)N3)C(F)(F)F)n1 | 572,009,756 | [C][C][=C][S][C][Branch2][Ring1][P][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch1] |
C[C@@H]1COCC[C@H]1c1nc(Cc2ccc(Br)nc2)no1 | 924,235,479 | [C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][=N][O][Ring1][=N] |
CC1(C)C[C@@H]1CCO[C@@H]1COC[C@@H]1CN | 1,921,574,527 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C][O][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][N] |
C#CCO[C@H](C)C(=O)N1CCC(N(CCCO)CC2CC2)CC1 | 1,754,548,162 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][Branch1][Branch1][C][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][#C] |
CN1C(=N)NCC12CCC(C(F)F)CC2 | 1,930,171,007 | [C][N][C][=Branch1][C][=N][N][C][C][Ring1][=Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch2] |
COc1cc(C(=O)Nc2c(C)cccc2O)ccc1OCc1ccc(Br)s1 | 490,636,337 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][=C][C][=C][Ring1][P][O][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] |
CCCc1nc(C)c(Cn2c([C@@H]3CCOC3)nnc2N(C)[C@@H](C)CS(C)(=O)=O)o1 | 1,765,620,000 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring2][Ring1][#Branch2] |
Cn1ncc(NC(=O)OC(C)(C)C)c1CCC(=O)N1C[C@@H](C(F)(F)F)OC(C)(C)C1 | 1,556,831,681 | [C][N][N][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][N] |
CCn1cc(C=NNC(=O)Cc2cc[nH]n2)c(C)n1 | 901,248,488 | [C][C][N][C][=C][Branch1][S][C][=N][N][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1][C][Branch1][C][C][=N][Ring1][P] |
C[C@H](NC(=O)C1(CCF)CC1)C1CN(Cc2ccnc(Cl)c2)C1 | 1,734,118,737 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N] |
C[C@H](CC(=O)N[C@@H](CNC(=O)Cc1ccco1)C(C)(C)C)C1CC1 | 1,383,248,501 | [C][C@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
C=C(C)C(C)(C)C(=O)N1CC[C@@H](N[C@@H](C)c2n[nH]c(C)n2)C1 | 969,569,862 | [C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][N][C@@H1][Branch1][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][=C] |
CC(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)c2ccc(C(N)=O)cc2)n[nH]1 | 1,823,120,763 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][NH1][Ring1][P] |
Cc1nc(N)sc1C(=O)NN1CCCCC1 | 147,360,608 | [C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1] |
Cc1cccnc1C(=O)N1CC[C@@H](CNC(=O)Cn2ccncc2=O)[C@@H]1c1cccnc1 | 1,812,341,018 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][C][Ring1][=Branch1][=O][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COc1cc(N)cc(O[C@H](C)[C@@H]2CCN2)c1 | 1,992,512,556 | [C][O][C][=C][C][Branch1][C][N][=C][C][Branch1][N][O][C@H1][Branch1][C][C][C@@H1][C][C][N][Ring1][Ring2][=C][Ring1][=C] |
C[C@H](NC1CN([C@H](C)C(=O)O)C1)C1CC=CC1 | 2,016,343,208 | [C][C@H1][Branch2][Ring1][Ring1][N][C][C][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][C][C][=C][C][Ring1][Branch1] |