smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCOC(=O)C1(C(=O)N2CC[C@@]3(CN(C(=O)c4cc(C)n(C(F)F)n4)CCO3)C2)CC1 | 1,782,916,499 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][S][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][=Branch2][C][C][O][Ring1][P][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2... |
CCOC1(CNC(C)(C)C)COCCOC1 | 315,883,121 | [C][C][O][C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][O][C][C][O][C][Ring1][=N] |
O=C(NCc1c(F)c(F)cc(F)c1F)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 | 674,519,534 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] |
COCCN1CCO[C@@](C)(C(F)(F)F)C1 | 879,501,711 | [C][O][C][C][N][C][C][O][C@@][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
CCCCN[C@H](C)CNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 | 1,567,064,446 | [C][C][C][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][NH1][C][=C][C][=Branch1][C][=O][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1] |
O=C(C=Cc1c(Cl)cccc1Cl)NCCCn1ccnn1 | 2,308,343,972 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][N][C][=C][N][=N][Ring1][Branch1] |
CCNC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ncc(CC)s2)CC1 | 1,767,225,352 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C][=N][C][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2] |
Cc1cc(N2[C@H]3CC[C@H]2[C@@H](CO)C3)nnc1C | 1,951,020,147 | [C][C][=C][C][Branch1][S][N][C@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][=N][N][=C][Ring1][#C][C] |
C[C@@H]1NCC[C@@]1(OCC(=O)O)[C@@H]1CCC[C@H]1C | 2,251,997,890 | [C][C@@H1][N][C][C][C@@][Ring1][Branch1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][C] |
CC[C@H]1CN[C@H](C)CN1C1(COC)CC1 | 829,298,066 | [C][C][C@H1][C][N][C@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1] |
CCCN(C(=O)CO[C@H](C)CC)[C@H]1CCN(C(=O)/C=C/C2CC2)C1 | 1,704,459,108 | [C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C@H1][Branch1][C][C][C][C][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][Ring1][N] |
CC(C)CC[C@H](CN)N1CC[C@H]([C@H](C)NC(=O)OC(C)(C)C)C1 | 1,990,511,600 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][Ring1][C][N][N][C][C][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CCCN(c1cc(CO)ncn1)C1CCN(Cc2ccccc2)CC1 | 2,027,091,794 | [C][C][C][N][Branch1][=N][C][=C][C][Branch1][Ring1][C][O][=N][C][=N][Ring1][Branch2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
C[C@@H]1CCCCCN1CCNCCN(C)C | 69,945,852 | [C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][C][N][C][C][N][Branch1][C][C][C] |
CC(C)(C)[C@](C)(O)CN[S@](=O)C1CCCC1 | 1,938,239,066 | [C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][S@][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] |
C1=C[C@H]2C[C@@H]1CCN2c1nncc2c1CCNC2 | 2,311,400,389 | [C][=C][C@H1][C][C@@H1][Ring1][Branch1][C][C][N][Ring1][=Branch1][C][=N][N][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1] |
O=C(NCC1(CCNC(=O)[C@H]2CC[C@H](F)C2)CC1)c1ccccc1 | 1,383,908,577 | [O][=C][Branch2][Ring1][N][N][C][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nc(CN(C)C(=O)CC2CC(C)C2)n[nH]1 | 1,927,013,506 | [C][C][=N][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][Ring1][Branch1][=N][NH1][Ring1][S] |
CCN1CC[C@@H](CNC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1 | 916,578,114 | [C][C][N][C][C][C@@H1][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][C][Ring2][Ring1][#Branch2] |
C[C@]1(O)CCC[C@H]1N1CCC2CC1(CN)C2 | 1,901,742,662 | [C][C@][Branch1][C][O][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
COCc1cccc(OCC2(CN3CC[C@@H](F)[C@H](N)C3)CCC2)c1 | 662,321,657 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][Branch1][S][C][N][C][C][C@@H1][Branch1][C][F][C@H1][Branch1][C][N][C][Ring1][Branch2][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1] |
COC(C)(C)C[C@@H](O)C=C1CCOCC1 | 1,911,267,174 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][C][O][C][C][Ring1][=Branch1] |
C[C@@H](NCC1(CO)CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1 | 2,067,987,759 | [C][C@@H1][Branch2][Ring1][=C][N][C][C][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CC[C@@H](CNC(=O)c1cc(Cl)ccc1F)NCc1ccn(C)n1 | 1,495,022,169 | [C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
COc1ccccc1N1CCC(NC(=O)C(=O)N(C)C2CCC(NC(C)=O)CC2)CC1 | 560,748,164 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1] |
C=C(Br)CN[C@@H]1CN(C(=O)[C@H]2CC2(F)F)C[C@H]1C | 1,082,502,319 | [C][=C][Branch1][C][Br][C][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C@H1][Ring1][N][C] |
Cc1nnc2ccc(C(=O)N[C@H]3CCN(c4ccnc(C#N)n4)C3)cn12 | 1,058,396,201 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N][=C][N][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1] |
COCCNC[C@@H]1CCCCN1C(=O)[C@@H]1CCS(=O)(=O)N1 | 1,265,691,229 | [C][O][C][C][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1] |
COc1ccnc([C@H](O)[C@@H]2C[C@@H]3C[C@@H]3CO2)c1 | 1,908,036,493 | [C][O][C][=C][C][=N][C][Branch1][S][C@H1][Branch1][C][O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][#Branch1][=C][Ring1][#C] |
O=C1CCC(=O)N(c2ccc(C(=O)NCC/C=C/c3ccc(Br)cc3)cc2)N1 | 1,587,014,405 | [O][=C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][O] |
COc1cc(Cl)ccc1C(=O)NNC(=O)C1(c2ccccc2OC)CCC1 | 1,322,223,435 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][N] |
CCN1CC[C@H](NC)[C@]12CC[C@H]1C[C@@H]1C2 | 1,917,667,928 | [C][C][N][C][C][C@H1][Branch1][Ring1][N][C][C@][Ring1][#Branch1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CC(C)C(=O)NCc1cc(C(F)F)no1 | 1,930,809,897 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][O][Ring1][Branch2] |
C[C@@H]1C[C@@](C[C@H]2CCCCO2)(C(=O)O)CO1 | 1,976,371,258 | [C][C@@H1][C][C@@][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][O][Ring1][#C] |
CCO[C@@H]1C[C@H]1C(=O)N(C)CCCNC(=O)Cn1cnnn1 | 1,523,346,688 | [C][C][O][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] |
CCCC[C@H](CC)C[C@@H](NC)[C@@H](O)c1c(Br)nnn1C | 2,148,594,285 | [C][C][C][C][C@H1][Branch1][Ring1][C][C][C][C@@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][Br][N][=N][N][Ring1][=Branch1][C] |
CSC1CCC(NC[C@H]2C[C@@H]2C(=O)O)CC1 | 1,936,078,333 | [C][S][C][C][C][C][Branch1][=N][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][Ring1][=C] |
Cn1ccc(=O)c(C(=O)N[C@](C)(CNCC(N)=O)C2CC2)c1 | 1,481,934,585 | [C][N][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch2][C][N][C][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] |
C=CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCOCC1(C)C)C1CC1 | 1,705,849,027 | [C][=C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
C[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)OCCN2CCNC2=O)C[C@@H](C)O1 | 808,528,111 | [C][C@@H1][C][N][Branch2][Ring1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][O][C][C][N][C][C][N][C][Ring1][Branch1][=O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
COCCOc1ccc(Br)cc1NC(=O)N1CCC[C@H](N2CCCC2=O)C1 | 539,791,484 | [C][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N] |
C[C@H](CNCC[C@H]1CCOC1)CNC(=O)c1ccc(Cl)cc1F | 1,714,409,396 | [C][C@H1][Branch1][N][C][N][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
N#Cc1ccc(C(=O)NNC(=O)c2cc3c(C4CC4)cccc3[nH]2)cc1 | 1,627,165,856 | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][C][=C][Ring2][Ring1][Branch2] |
C[C@@H](N)c1nnc(C2[C@H]3CCCC[C@@H]23)o1 | 164,631,639 | [C][C@@H1][Branch1][C][N][C][=N][N][=C][Branch1][N][C][C@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][O][Ring1][N] |
CCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(C(=O)Nc3nncs3)CC2)c1 | 918,640,361 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] |
Cc1nc(C2CN(C(=O)[C@@H]3[C@H]4CCC[C@H]43)C2)n[nH]1 | 1,645,135,222 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][N][=N][NH1][Ring1][P] |
COc1cccc([C@H](Cn2c(C)nnc2N(C)CC(=O)N2CCOCC2)N2CCCC2)c1 | 1,730,219,237 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][=N][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=C] |
CCCCNC[C@@H]1CN(C(=O)CN2C(=O)CNC2=O)CCO1 | 1,327,063,714 | [C][C][C][C][N][C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][C][O][Ring1][S] |
CN(C)CC(=O)N1CC[C@H](CNC(=O)[C@@H]2CC(c3ccccc3)=NN2)[C@H]1c1cccnc1 | 1,812,306,199 | [C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@@H1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
O[C@@]1(CNCc2ncccn2)CC2CCC1CC2 | 1,968,136,057 | [O][C@@][Branch1][N][C][N][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][#C][C][C][Ring1][=Branch1] |
CCc1nc(C(=O)N[C@H]2CCCN(CCCCCF)CC2)co1 | 1,502,119,667 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#Branch1][C][C][C][C][C][F][C][C][Ring1][=N][=C][O][Ring2][Ring1][Branch1] |
COC(=O)c1cccc(N[C@H]2C[C@@H](CO)C2)n1 | 866,004,926 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C@H1][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][=Branch1][=N][Ring1][=N] |
CN(C(=O)c1ccccc1NC(=O)c1ccn(-c2ccccc2Cl)n1)C1CCCCC1 | 64,933,615 | [C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)n1ncnc1C(=O)[C@@]1(C)CC[C@]1(C)N | 2,251,521,848 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C@][Ring1][Branch1][Branch1][C][C][N] |
CC[C@H](N)Cc1cc(OCC2=CCCCC2)ccc1Br | 2,281,203,762 | [C][C][C@H1][Branch1][C][N][C][C][=C][C][Branch1][O][O][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Br] |
CC(C)(C)C(=O)N1CCC(CNc2ccccc2-n2nccn2)CC1 | 902,152,519 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] |
CO[C@@H]1COCC[C@]1(N)[C@@H](C)C[C@H]1CCOC1 | 2,307,678,417 | [C][O][C@@H1][C][O][C][C][C@][Ring1][=Branch1][Branch1][C][N][C@@H1][Branch1][C][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
CO[C@@](C)(Cn1c(CSc2ccc(C)cc2)nnc1N1CCN(C(C)=O)CC1)C1CC1 | 1,697,102,926 | [C][O][C@@][Branch1][C][C][Branch2][Ring2][#Branch1][C][N][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
CC(C)(CN)CC(=O)c1ccc2nncn2c1 | 721,190,194 | [C][C][Branch1][C][C][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
COc1noc(C)c1CN[C@@H]1C[C@]12CC2(F)F | 2,004,618,225 | [C][O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C@@H1][C][C@][Ring1][Ring1][C][C][Ring1][Ring1][Branch1][C][F][F] |
CCCC[C@@H](C)[C@@H](N)c1nnn(C)c1C | 1,930,775,723 | [C][C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][N][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] |
COCC1=CCN(c2nnc(Cc3ccccc3F)n2CCOc2ncccc2F)CC1 | 1,712,222,169 | [C][O][C][C][=C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=N][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][=N] |
CCCNC[C@H](O)CCN1CC(C)(CC)C1 | 381,858,544 | [C][C][C][N][C][C@H1][Branch1][C][O][C][C][N][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][Ring1][#Branch1] |
C#CCN(C)CCCN[C@H](C)c1cccc(S(=O)(=O)NC)c1 | 295,086,009 | [C][#C][C][N][Branch1][C][C][C][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][O] |
CCSCCN(CC)CCCCO | 1,954,424,986 | [C][C][S][C][C][N][Branch1][Ring1][C][C][C][C][C][C][O] |
NS(=O)(=O)c1ccc(SCC(=O)NC[C@@H]2CCCCN2C(=O)C(F)(F)F)cc1 | 1,469,377,734 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch2] |
COC[C@@H](C)C[C@H](N)Cc1cccnc1 | 165,042,290 | [C][O][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@H]1CN(C(=O)c2cnsc2Br)[C@@H](CC)CO1 | 2,315,625,097 | [C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=N][S][C][=Ring1][Branch1][Br][C@@H1][Branch1][Ring1][C][C][C][O][Ring1][S] |
C[C@@H](CCN)C(=O)N(C)[C@@H]1CCCSCC1 | 692,327,036 | [C][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][S][C][C][Ring1][#Branch1] |
C[C@@H]1CC[C@H](CN)N(C[C@@H]2C3C[C@@H]4C2[C@@H]4C3)C1 | 2,016,464,525 | [C][C@@H1][C][C][C@H1][Branch1][Ring1][C][N][N][Branch1][#C][C][C@@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][S] |
Cc1occc1C(=O)N(CCN(C)C(=O)c1cncs1)C(C)C | 1,383,148,178 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C] |
CC(C)(C)OCCN1C[C@@H]2CC[C@H]2[C@H]1C(=O)O | 1,950,929,437 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][N][C][C@@H1][C][C][C@H1][Ring1][Ring2][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O] |
Cc1ccnc(C)c1COCC(F)(F)CN | 1,987,088,062 | [C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][C][N] |
CCc1cnnc([C@@]2(N)C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@]3(C)C2)c1 | 2,313,280,693 | [C][C][C][=C][N][=N][C][Branch2][Ring2][C][C@@][Branch1][C][N][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][N][Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] |
CN1CCO[C@@H](C(=O)CCC(F)(F)F)C1 | 85,792,724 | [C][N][C][C][O][C@@H1][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C] |
O=C(N[C@@H]1C[C@@H]2CCCC[C@H]21)[C@H]1[C@H]2CNC[C@H]21 | 1,940,667,863 | [O][=C][Branch1][=C][N][C@@H1][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch2][C@H1][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H](CNC(=O)OC(C)(C)C)[C@@H](F)C(=O)C[C@]12COC[C@H](C1)C2 | 2,211,519,310 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][C][C@][C][O][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CCCC(=O)Nc1cccc(NC(=O)C(=O)N2CCN(c3nccc(OC)n3)CC2)c1 | 490,083,524 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch2] |
C[C@H](NCCCNC(N)=O)[C@H]1C[C@H]2C=C[C@H]1C2 | 2,002,533,272 | [C][C@H1][Branch1][O][N][C][C][C][N][C][Branch1][C][N][=O][C@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCN[C@H](c1nncn1CC)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 | 2,215,076,764 | [C][C][N][C@H1][Branch1][#Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CS[C@@H]1CC[C@H]1N[C@H]1C[C@@H]2CC[C@H](C1)N2 | 1,958,510,029 | [C][S][C@@H1][C][C][C@H1][Ring1][Ring2][N][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1] |
CNS(=O)(=O)NCC(=O)NCc1ccc(O)c(OC)c1 | 568,144,051 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
COC(=O)c1ncsc1S(=O)(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H]1CN(C)CCO1 | 462,657,887 | [C][O][C][=Branch1][C][=O][C][N][=C][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1] |
CN(C(=O)N1CC(N)C1)[C@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 | 2,311,093,004 | [C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][C][Ring1][Branch1][C@H1][C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][Ring1][=Branch2] |
Cc1cc2occc2c(N[C@@H]2CNC(=O)C2)n1 | 2,248,538,609 | [C][C][=C][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][N][N][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=N][Ring1][S] |
CC[C@@H](Cn1c(CC2CC2)nnc1N1C[C@@H](OC)C(C)(C)C1)OC | 1,401,432,373 | [C][C][C@@H1][Branch2][Ring2][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=Branch2][N][C][C@@H1][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][O][C] |
CCN(CCCNC(=O)c1ccnn1C)C(=O)[C@@H]1CCNC1=O | 1,743,818,183 | [C][C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=O] |
C[C@]1(C[C@]2(N)CCc3ccccc32)COCCO1 | 2,053,866,545 | [C][C@][Branch2][Ring1][C][C][C@][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][O][C][C][O][Ring1][P] |
Cc1cocc1C(=O)NCc1ccc(CCNCc2ccon2)cc1 | 1,731,706,545 | [C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][C][N][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring1][#C] |
C[C@@H]1CCCC[C@@]12CN[C@@]1(CCNC13CC3)O2 | 2,023,270,450 | [C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][C][N][C@@][Branch1][O][C][C][N][C][Ring1][Branch1][C][C][Ring1][Ring1][O][Ring1][O] |
CN(C(=O)c1cc(F)cnc1N)C1CCCC1 | 234,276,199 | [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][Branch1] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3cn[nH]c3cn1)C2)c1ccn2ccnc2c1 | 1,797,446,082 | [O][=C][Branch2][Ring2][Ring2][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][C][=N][NH1][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CC(C)n1ncnc1[C@@](C)(O)CC1CC1 | 379,929,348 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][C][C][Ring1][Ring1] |
C=CCCCN(C)[C@@H]1CCN(C(=O)[C@@]2(C)CCNC(=O)C2)C1 | 1,190,901,079 | [C][=C][C][C][C][N][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][#C] |
Cc1noc(C)c1CC(=O)N1CCOC[C@]2(CN(C(=O)CCc3cccnc3)CCO2)C1 | 1,836,176,767 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1] |
O[C@H](C[C@@H]1[C@H]2CCCC[C@H]21)C1(F)CNC1 | 1,975,061,422 | [O][C@H1][Branch1][=N][C][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][Branch1][C][F][C][N][C][Ring1][Branch1] |
CC(C)C[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)NC(C)C)C1 | 1,509,245,262 | [C][C][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2] |
CCOCCS(=O)(=O)N1CC[C@H](C(=O)O)C[C@H]1C(N)=O | 547,919,022 | [C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch2][C][Branch1][C][N][=O] |
COCCC(=O)N1CCC[C@H]2[C@@H]1CCN2Cc1cc(F)ccc1C | 1,440,180,974 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C@@H1][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] |
O=C(O[C@H]1CCOC[C@@H]1F)c1ccc(F)nc1 | 2,020,496,288 | [O][=C][Branch1][O][O][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] |