smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC[C@@H](CNC(=O)OC(C)(C)C)[C@@H](NC)c1cnn2cccnc12 | 2,221,426,213 | [C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][N][C][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] |
CN1C[C@](O)(CC[C@H]2CCOC2)CC1(C)C | 1,991,137,538 | [C][N][C][C@][Branch1][C][O][Branch1][#Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=N][Branch1][C][C][C] |
CC(C)CCCCNC(=O)Cc1csc(S[C@H](C)C(N)=O)n1 | 1,522,910,958 | [C][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][S][C@H1][Branch1][C][C][C][Branch1][C][N][=O][=N][Ring1][O] |
O=C(NCCn1cccc1)N[C@H]1C[C@@H]1c1ccccc1OC(F)F | 437,782,937 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] |
C[C@H](Cc1ccccn1)NC(=O)[C@@H]1C[C@@H]1[C@@H](C)N | 2,054,531,024 | [C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][C][C][N] |
COc1c(C(=O)NC[C@@H](C)NC(=O)c2cnn[nH]2)cnn1C | 1,416,831,860 | [C][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][=N][N][Ring2][Ring1][Ring1][C] |
N[C@H](CC[C@@H]1CCCO1)c1ccn2nccc2n1 | 2,263,857,147 | [N][C@H1][Branch1][#Branch2][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
COC(=O)CC[S@@](=O)c1ccccc1OC | 41,031,119 | [C][O][C][=Branch1][C][=O][C][C][S@@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
CCO[C@@H](C)C(=O)N1CC[C@H](CNCc2cccc(C(F)F)c2)C1 | 1,371,574,147 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][Ring1][P] |
C[C@@H]1C[C@H]1Oc1ccncc1C(N)=S | 1,932,195,563 | [C][C@@H1][C][C@H1][Ring1][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][N][=S] |
CCCN(C)CC(=O)NC[C@H](NC(=O)C=C1CCC1)C1CCCCC1 | 1,759,473,804 | [C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@H](OC(=O)[C@H](C)N1C(=O)NC2(CCCC2)C1=O)C(=O)NC[C@H]1COc2ccccc2O1 | 726,649,312 | [C][C@H1][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
CC[C@]1(C)C[C@@H]1C(=O)N(C)CCCNC(=O)c1cncc2[nH]ccc12 | 1,743,597,326 | [C][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] |
Cc1nc(N)cc(N[C@@H]2CO[C@@H](C)[C@@H]2C)n1 | 405,582,762 | [C][C][=N][C][Branch1][C][N][=C][C][Branch1][=N][N][C@@H1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=N][Ring1][#C] |
C[C@@H]1SCC[C@]1(CN)N1CCC[C@]1(C)CNC(=O)OC(C)(C)C | 1,990,565,985 | [C][C@@H1][S][C][C][C@][Ring1][Branch1][Branch1][Ring1][C][N][N][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CN(Cc2nccn2C2CC2)CCC1=O | 1,943,968,133 | [C][C@@H1][C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#C][=O] |
CN=c1ccnc(NC[C@H]2C[C@@H]3CCC[C@@H]3N2C(=O)OC(C)(C)C)[nH]1 | 2,313,551,633 | [C][N][=C][C][=C][N][=C][Branch2][Ring1][N][N][C][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][NH1][Ring2][Ring1][#Branch1] |
C[C@]12CO[C@](CN3CCC(C(=O)O)CC3)(C1)C2 | 2,018,480,558 | [C][C@][C][O][C@][Branch1][P][C][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][Branch1][Ring2][C][Ring1][#C][C][Ring1][S] |
Cc1ccoc1CC(=O)NC[C@@H](C)CNCc1cn(C(C)C)nc1C | 1,374,074,728 | [C][C][C][=C][O][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C] |
CC1CC(C(=O)N2CC[C@](C)(CNC(=O)C3CC4(CCC4)C3)C2)C1 | 1,536,986,925 | [C][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][P][C][Ring2][Ring1][#Branch1] |
COC(=O)[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(Cl)c3)C2=O)[C@@H]1C | 787,508,251 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O][C@@H1][Ring2][Ring1][Branch2][C] |
CNC(=O)NC=Cc1ccc(OC)cc1 | 2,325,907,102 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CCCN[C@H](C[C@H](C)COCc1ccccc1)[C@@]1(C)CC1(F)F | 1,938,879,411 | [C][C][C][N][C@H1][Branch1][P][C][C@H1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
CCOC(=O)c1sc([C@H](C)NC(=O)N[C@@H]2CCN(c3ccc(C)cc3)C2=O)nc1C | 756,979,001 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=O][=N][C][=Ring2][Ring1][Branch2][C] |
C[C@@H](C(=O)N1C[C@H]2CC[C@H]1CN2)C(C)(F)F | 320,183,352 | [C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][F][F] |
CC(C)CCC(=O)N[C@H](C)[C@@H](C)NC(=O)c1ccnn1CC(C)C | 1,382,722,582 | [C][C][Branch1][C][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][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H]1COCCN1[C@@H]1CC[C@H](CN)C1 | 724,070,680 | [C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C@@H1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1] |
Cc1cc(N)c(N2CCC[C@@H]2C(=O)NC(C)C)cc1Br | 2,169,606,905 | [C][C][=C][C][Branch1][C][N][=C][Branch2][Ring1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][Br] |
NC[C@@H]1CCO[C@@H]1[C@H](O)CCCC1CCC1 | 715,406,466 | [N][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][Ring1][Ring2] |
CC(C)N1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(N(C)C)CCOCC2)CC1 | 1,692,490,639 | [C][C][Branch1][C][C][N][C][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][N] |
CN([C@H]1CC[C@@]12CCCO2)[C@@H]1CCC[C@@H]1N | 1,976,837,850 | [C][N][Branch1][=N][C@H1][C][C][C@@][Ring1][Ring2][C][C][C][O][Ring1][Branch1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N] |
N#CC1(C(=O)NCCCCN2CCN(CCO)CC2)CCCCC1 | 432,543,005 | [N][#C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][=Branch1] |
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2cncn2c1)n1cccc1C=O | 1,797,526,665 | [C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=O] |
C[C@@H]1OCC[C@@H]1CC[C@H](O)[C@@H]1C[C@H]2C[C@H]2CO1 | 2,019,600,102 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][#Branch1] |
CCCC(=O)N[C@@H](C)C1CCN(C(=O)c2ncccc2OCC)CC1 | 1,428,437,360 | [C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][P] |
Cn1nc(C(=O)N2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)c(=O)c2ccccc21 | 433,578,922 | [C][N][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C] |
Cc1cnc(S[C@H](C)C[C@@](C)(N)C(=O)O)[nH]1 | 1,939,204,414 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][S][C@H1][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][#C] |
COC[C@]1(OC(=O)OC2CCCC2)CCNC1 | 1,946,457,377 | [C][O][C][C@][Branch1][=C][O][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][C][N][C][Ring1][=C] |
CC(C)n1ccc(N2CCO[C@H](CCO)C2)n1 | 2,247,040,228 | [C][C][Branch1][C][C][N][C][=C][C][Branch1][=C][N][C][C][O][C@H1][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=N][Ring1][=C] |
CC(=O)NCC(=O)N[C@]12CCC[C@@H]1N(Cc1n[nH]c(C)n1)CC2 | 1,423,356,479 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][N][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] |
CNc1nc(NCc2ccoc2)c2[nH]cnc2n1 | 165,266,674 | [C][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][S] |
CC#CCN[C@@H]1CCCN(C(=O)c2cn(CCC)nc2C)C1 | 1,210,295,021 | [C][C][#C][C][N][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][Branch1][Ring2][C][C][C][N][=C][Ring1][Branch2][C][C][Ring1][P] |
CNC/C=C\c1ccc2c(c1)ncn2C | 308,775,220 | [C][N][C][/C][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C] |
CC(C)(CNCc1ccccc1B(O)O)C1(O)CCOCC1 | 585,048,546 | [C][C][Branch1][C][C][Branch1][P][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
O=S(=O)(NC[C@H]1C[C@H]2CC[C@H]1NC2)N1CCC[C@H]1CO | 2,182,506,410 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][O] |
C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](CC)C1 | 1,705,695,128 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C][Branch1][=C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2] |
COCCn1ncc(Br)c1C1(N)CCC2(CC1)C[C@@H]2NC(=O)OC(C)(C)C | 2,154,644,672 | [C][O][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(=O)NCC(C)(C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](O)c3ccco3)CC2)CC1 | 1,833,543,596 | [C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
C[C@H]1C[C@@](O)([C@@H](N)Cc2cccc(Br)c2)C[C@@H](C)O1 | 2,091,336,322 | [C][C@H1][C][C@@][Branch1][C][O][Branch1][P][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][C] |
CN[C@@H](c1nc(Br)cn1C)C1(O)CC2(CCCCC2)C1 | 2,160,826,017 | [C][N][C@@H1][Branch1][N][C][=N][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][Branch1][C][O][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] |
COc1nccc(C)c1CN[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]12 | 2,063,416,640 | [C][O][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][=C][Ring1][Ring1] |
O=C(Nc1cccc(-c2noc(C3CC3)n2)c1)N1CCSC[C@H]1c1ccc(Cl)cc1 | 434,068,037 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring1][=C][N][C][C][S][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
Cc1ncc(CNC2=NCCS2)s1 | 49,534,268 | [C][C][=N][C][=C][Branch1][#Branch2][C][N][C][=N][C][C][S][Ring1][Branch1][S][Ring1][N] |
CO[C@@H](C)C(=O)NC[C@H]1CCN1C(=O)COCCN(C)C | 1,721,997,572 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][C][N][Branch1][C][C][C] |
O=C(NC[C@H]1C=CCC1)N[C@@H](CCF)C(=O)O | 905,560,583 | [O][=C][Branch1][#Branch2][N][C][C@H1][C][=C][C][C][Ring1][Branch1][N][C@@H1][Branch1][Ring2][C][C][F][C][=Branch1][C][=O][O] |
C[C@H]1CNCC[C@H](NCc2ccccn2)C1 | 1,976,427,909 | [C][C@H1][C][N][C][C][C@H1][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C] |
Cc1nnsc1C(=O)N(C)CC[C@@H](NCCC(C)C)C(C)C | 1,381,694,701 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][Branch1][=Branch2][N][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
C[C@@]1(CN)CCC[C@@]1(Oc1cc(F)cc(Br)c1)C(=O)O | 2,286,915,413 | [C][C@@][Branch1][Ring1][C][N][C][C][C][C@@][Ring1][#Branch1][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][O] |
O[C@@H]1C[C@H]2C[C@H]1C[C@@H]2NCC1C[C@@H]2C[C@H]2C1 | 1,971,851,875 | [O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(F)(F)C1(C(=O)N2CC[C@@](C)(NC(=O)C[C@H]3C=CCC3)C2)CC1 | 1,506,391,582 | [C][C][Branch1][C][F][Branch1][C][F][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][Ring1][#C][C][C][Ring2][Ring1][Ring2] |
O=C(C=Cc1ccc(-c2ccccc2)o1)NC1C2CC3CC(C2)CC1C3 | 2,313,764,208 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1] |
CC(C)c1cc(C(=O)N2CCC[C@H]2CNC(=O)C[C@@H](C)C2CC2)n[nH]1 | 1,455,729,999 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][=N][NH1][Ring2][Ring1][=Branch1] |
CCC(CC)[C@@H]1C[C@@H](NC(=O)N[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)CCO1 | 488,384,473 | [C][C][C][Branch1][Ring1][C][C][C@@H1][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][C][O][Ring2][Ring1][O] |
CC(C)(C)N1CC[C@](O)([C@@H](N)c2cscc2Br)C1 | 2,041,952,785 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@][Branch1][C][O][Branch1][=N][C@@H1][Branch1][C][N][C][=C][S][C][=C][Ring1][Branch1][Br][C][Ring1][=C] |
Cc1cc(CN(C)S(=O)(=O)C(C)(C)C)n[nH]1 | 1,980,594,857 | [C][C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][#C] |
CC(C)[C@@H]1CCC[C@@H]1CNCCOCC(N)=O | 2,217,438,305 | [C][C][Branch1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C][C][Branch1][C][N][=O] |
Cc1cccc([C@@H](O)[C@]2(C)CCNC2)n1 | 1,962,250,171 | [C][C][=C][C][=C][C][Branch1][#C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=N][Ring1][=C] |
Cn1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc3c(s2)CCCC3)n1 | 1,797,384,462 | [C][N][C][=C][C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=N] |
COC[C@](C)(O)[C@@]1(CN)CCCC[C@H]1C | 384,947,712 | [C][O][C][C@][Branch1][C][C][Branch1][C][O][C@@][Branch1][Ring1][C][N][C][C][C][C][C@H1][Ring1][Branch2][C] |
Cc1cc(C)nc(NNC(=O)[C@@H]2[C@@H]3Cc4cc(Cl)ccc4[C@H]32)n1 | 858,265,197 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][N][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][#Branch2][Ring1][O][=N][Ring2][Ring1][=Branch1] |
CC[C@H](CNC(=O)[C@]1(C)CC=CCC1)NC(=O)c1cccn1CC | 1,759,320,703 | [C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C] |
CCCOc1cnc(-c2cccc(N)n2)nc1 | 2,001,161,944 | [C][C][C][O][C][=C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][N][=C][Ring1][=N] |
C[C@@H](C1CCOCC1)N(C)c1nc(=N)[nH]s1 | 1,985,814,621 | [C][C@@H1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=Branch1][C][=N][NH1][S][Ring1][=Branch1] |
O=C(NC[C@@H]1CCCN1)Nc1ccc(OCc2cccnc2)cc1 | 841,106,781 | [O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][N][Ring1][Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
N[C@H](c1cc(Cl)cc(Br)c1)[C@@H]1C[C@@H]1c1ccccc1 | 236,291,832 | [N][C@H1][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1CNCC[C@@H]1CCO[C@@H]1CC[C@H]1O | 1,961,671,030 | [C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][C][O][C@@H1][C][C][C@H1][Ring1][Ring2][O] |
Cc1cnn(-c2cc(C(=O)N[C@H](C)C(F)(F)F)c(N)cc2F)c1 | 1,162,560,913 | [C][C][C][=N][N][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][=C][Ring1][S][F][C][=Ring2][Ring1][=Branch1] |
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCNc3ccc(C)cc3C)C2)C1 | 1,779,118,627 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
C[C@@H]1OC[C@]2(CC[C@H](CNC(=O)NC3(C)CCN(C(=O)OC(C)(C)C)CC3)O2)[C@@H]1C | 1,313,310,484 | [C][C@@H1][O][C][C@][Branch2][Ring2][N][C][C][C@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][O][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C] |
C/C=C(\C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)CNC(=O)OC(C)(C)C)CCO2 | 1,830,747,501 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring2][Ring1][Ring2] |
Cc1cccc(NC(=O)C(=O)N2CC[C@](F)(C#N)C2)c1-c1nn[nH]n1 | 1,609,432,931 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][F][Branch1][Ring1][C][#N][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C][N][=N][NH1][N][=Ring1][Branch1] |
c1cc2c(cn1)CN(C[C@@H]1[C@@H]3CC[C@H]1NC3)CC2 | 2,308,957,613 | [C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][N][Branch1][=N][C][C@@H1][C@@H1][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=Branch1][C][C][Ring1][S] |
CC[C@H](COC)[S@](=O)[C@@H](C)CC(=O)O | 2,210,055,369 | [C][C][C@H1][Branch1][Ring2][C][O][C][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][O] |
C[C@]1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)c2cn4ccsc4n2)C3)CCCN1 | 1,780,672,671 | [C][C@][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][Ring2][Ring1][Ring2][C][C][C][N][Ring2][Ring1][=N] |
CC(C)C[C@@]1(CO)CCCN1C(=O)C(=O)Nc1ccccc1C(=O)N1CCCN(C)CC1 | 475,418,094 | [C][C][Branch1][C][C][C][C@@][Branch1][Ring1][C][O][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2] |
Cc1cnc(CNCCCC(C)(C)O)n1C | 1,938,081,139 | [C][C][=C][N][=C][Branch1][=C][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][N][Ring1][=C][C] |
CNS(=O)(=O)CCn1c([C@@H]2COc3ccccc3O2)nnc1N1CCCC[C@H](C)C1 | 1,711,423,024 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][#C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
COCC#CCN[C@@H]1CCN(C(=O)[C@@H](C)n2nnnc2C(C)(C)C)C1 | 1,183,140,920 | [C][O][C][C][#C][C][N][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
COC(=O)[C@@H]1[C@@H](O)CCCN1S(=O)(=O)CCCCCl | 370,019,581 | [C][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][O][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Cl] |
Cc1ccc(CN[C@H](C)c2cncn2C)nn1 | 1,950,001,155 | [C][C][=C][C][=C][Branch1][#C][C][N][C@H1][Branch1][C][C][C][=C][N][=C][N][Ring1][Branch1][C][N][=N][Ring1][S] |
C[C@@H](C(=O)N(C)CCNC(=O)CCc1ccon1)[C@@H](C)C(C)(C)C | 1,455,342,186 | [C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][O][N][=Ring1][Branch1][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
CC(=O)C[C@@H]1CCCCN1Cc1nn(C)c(C)c1Br | 2,093,851,287 | [C][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Br] |
CC(C)(O)[C@H](Oc1ccccc1)C(=O)Nc1ccc(O)c(F)c1F | 1,449,447,547 | [C][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][F] |
COCCOc1c(Cl)cc(S(=O)(=O)N2CCC(C)(C)C[C@@H]2C(=O)O)cc1Cl | 576,502,982 | [C][O][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1][Cl] |
C[C@@H]1CN(c2ccnc3cc(C(F)(F)F)ccc23)C[C@H]1C(N)=O | 284,505,535 | [C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Ring1][C][Branch1][C][N][=O] |
O[C@@H](C1CC1)[C@H](O)Cc1ccncc1Cl | 236,551,882 | [O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl] |
CCC[C@@H](NC(=O)Nc1cnc(N(C)C)nc1)[C@H](O)c1ccccc1 | 791,844,509 | [C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)n1nccc1[C@@]1(O)CCN2CCCC[C@@H]21 | 302,309,956 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C@@][Branch1][C][O][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2] |
Cc1nscc1C(=O)N(CCCNC(=O)[C@H]1C[C@H]1C(C)C)C1CC1 | 1,352,603,793 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
Cc1cncc(C(=O)c2snc(C)c2N)n1 | 1,985,850,725 | [C][C][=C][N][=C][C][Branch1][S][C][=Branch1][C][=O][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][=N][Ring1][#C] |