smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(c1cn2ncccc2n1)N1CC2(CCCN2C(=O)C[C@@H]2COc3ccccc3O2)C1 | 1,841,548,648 | [O][=C][Branch1][=C][C][=C][N][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Branch1] |
COCCCNC(=O)C1CCN(C(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)CC1 | 549,939,491 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
CCCN[C@H](CSC)c1c(F)cnn1C | 1,931,367,419 | [C][C][C][N][C@H1][Branch1][Ring2][C][S][C][C][=C][Branch1][C][F][C][=N][N][Ring1][=Branch1][C] |
Cc1nc([C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)nc(O)c1CN | 2,016,397,336 | [C][C][=N][C][Branch1][=C][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring1][=C][C][N] |
Cc1cc(NC(=O)[C@@H](C)OC(=O)/C(C#N)=C\C2CC2)ccc1Br | 786,680,566 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][Br] |
CCCC[C@@H](CC)CC(=O)N1C[C@@H]2C[C@H]1CN2CCc1cnn(C)c1 | 1,443,665,337 | [C][C][C][C][C@@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CCn1nc(Br)cc1N(C)C[C@@H](O)c1cccc(O)c1 | 2,235,146,764 | [C][C][N][N][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
CSCc1c(C(=O)OCc2nc(C)sc2C)oc2ccccc12 | 1,458,010,834 | [C][S][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] |
CCCC1(C(=O)N[C@H](CCN(C)C(=O)c2ncc[nH]2)C(C)C)CC1 | 1,404,575,966 | [C][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1] |
COc1nccnc1[C@@]1(N)C[C@H](OC)C1(C)C | 1,950,393,409 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C@@][Branch1][C][N][C][C@H1][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C] |
CCc1ncnc(OCC[C@@H](N)C2CC2)c1F | 2,007,513,862 | [C][C][C][=N][C][=N][C][Branch1][=N][O][C][C][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1][=C][Ring1][=C][F] |
Cc1ccc(CNC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)c(O[C@H]2CCOC2)c1 | 468,417,575 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C][C][C@H1][Ring1][Branch2][O][Ring1][Branch1][C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][=C] |
CCOC(=O)N[C@@H]1CCCN(c2nnc(Cc3ccccn3)n2C[C@@]2(OC)CCOC2)C1 | 1,516,069,495 | [C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][N][C][C@@][Branch1][Ring1][O][C][C][C][O][C][Ring1][#Branch1][C][Ring2][Ring1][#Branch2] |
Cc1cc(=N)[nH]cc1CN1C[C@H](C)[C@@H](CCNC(=O)OC(C)(C)C)C1 | 2,046,520,182 | [C][C][=C][C][=Branch1][C][=N][NH1][C][=C][Ring1][#Branch1][C][N][C][C@H1][Branch1][C][C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H]1CC[C@@H](C(=O)O)C1 | 2,010,856,875 | [C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2] |
Cc1cc(-c2ccnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)c(C)s1 | 587,660,909 | [C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][=N][C][Branch2][Ring1][=N][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][=N][Ring2][Ring1][Branch2][=C][Branch1][C][C][S][Ring2][Ring1][=C] |
COC(C)(C)c1noc(C(C)(C)C(C)=O)n1 | 697,765,373 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][=O][=N][Ring1][O] |
COc1ncsc1[C@@H](O)C1CC2(CCN2C(=O)OC(C)(C)C)C1 | 1,976,888,096 | [C][O][C][N][=C][S][C][=Ring1][Branch1][C@@H1][Branch1][C][O][C][C][C][Branch2][Ring1][Ring1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
O=C(Cc1ccccc1F)Nc1nc(N2CCC(O)CC2)nn1-c1cccc(Cl)c1 | 1,870,059,538 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][N][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
Cc1nn(C)c([C@H](CN)N2CC[C@@H](C(C)(C)C)C2)c1Br | 2,192,350,310 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][Ring1][C][N][N][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C][Br] |
CN(Cc1cccnc1)C[C@@H](N)C[C@@H]1CCCO1 | 1,926,608,464 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CC1CCC(NC(=O)N[C@@H]2[C@@H]3CCO[C@H]32)CC1 | 2,007,645,589 | [C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][O][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][Ring1][S] |
Cc1cc(Br)c(C(=O)N2CCN(CC(=O)NC3CCC(C)CC3)CC2)s1 | 1,626,971,145 | [C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P][S][Ring2][Ring1][=Branch2] |
CC[C@@H](C(=O)N[C@H](CO)c1ccc(F)cc1F)c1c(C)noc1C | 620,585,468 | [C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] |
O=C(O)C12COC(CN3CCC[C@@H]4C[C@@H]43)(C1)C2 | 1,905,694,182 | [O][=C][Branch1][C][O][C][C][O][C][Branch1][=N][C][N][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][Branch1][Ring2][C][Ring1][=N][C][Ring1][=C] |
CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N(C)Cc1nnc(O)o1 | 1,472,580,010 | [C][S][C][C][C@H1][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][C][O][O][Ring1][=Branch1] |
N[C@H]1CNC[C@@H](c2cccc3cc[nH]c23)C1 | 757,217,813 | [N][C@H1][C][N][C][C@@H1][Branch1][=C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] |
C[C@H](CNCCC(C)(C)C)CNC(=O)c1cccc(-c2nc[nH]n2)c1 | 1,698,762,987 | [C][C@H1][Branch1][=N][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O] |
Cc1cc(CC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)[C@@H](N)Cc3cscn3)C2)no1 | 1,777,968,419 | [C][C][=C][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring2][Ring1][=Branch1][=N][O][Ring2][Ring1][=C] |
CCCC[C@@H](C)C(=O)N(CCOC)C1CNC1 | 1,997,627,416 | [C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][N][C][Ring1][Ring2] |
Cc1ccnc([C@H](O)[C@H]2[C@H]3COC[C@H]32)c1F | 1,989,080,224 | [C][C][=C][C][=N][C][Branch1][#C][C@H1][Branch1][C][O][C@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][=C][Ring1][=C][F] |
CCN(CCNCCC[C@H]1CCOC1)C(=O)c1cc(Cl)c[nH]1 | 1,716,205,515 | [C][C][N][Branch1][=C][C][C][N][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] |
C[C@@H]1C[C@H](Nc2ncc(Cl)c(=N)[nH]2)CCN1 | 2,211,129,926 | [C][C@@H1][C][C@H1][Branch1][S][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][C][=N][NH1][Ring1][Branch2][C][C][N][Ring1][#C] |
CC(C)(C)n1ncnc1Cn1c(C2CCCC2)nnc1N1CCO[C@H](C(F)(F)F)C1 | 1,597,409,599 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] |
CC(C)OCCC[C@]1(O)CCC2(CNC2)C1 | 1,901,456,415 | [C][C][Branch1][C][C][O][C][C][C][C@][Branch1][C][O][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][=Branch2] |
C[C@H]1CN(C(=O)Nc2ccc(F)cn2)C[C@@H](C)N1CC(F)(F)F | 930,778,163 | [C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C@@H1][Branch1][C][C][N][Ring1][P][C][C][Branch1][C][F][Branch1][C][F][F] |
COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1ccc(OC(F)F)cn1 | 452,908,621 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
CO[C@H]1C[C@@H](CNC(=O)N[C@@H](CO)c2ccc(Br)cc2C(F)(F)F)C1 | 1,313,105,119 | [C][O][C@H1][C][C@@H1][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][#Branch1] |
C=C(C)CCN1C[C@@H](NC(=O)c2cn([C@H]3CCOC3)nn2)[C@H](OC)C1 | 1,082,310,112 | [C][=C][Branch1][C][C][C][C][N][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][=N][Ring1][#Branch2][C@H1][Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2] |
C=CCCN1CCC2(C1)CN(C(=O)c1cnc3cccnn13)C2 | 1,073,039,486 | [C][=C][C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S] |
Cc1cc(NN)nc(O[C@@H]2CCC[C@@H]3C[C@@H]32)n1 | 2,026,057,667 | [C][C][=C][C][Branch1][Ring1][N][N][=N][C][Branch1][=N][O][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][=N][Ring1][S] |
CC[C@H](N)[C@H](c1ccccc1Br)N1C[C@@H](C)C[C@H](O)C1 | 401,775,077 | [C][C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2] |
CC[C@@H](CN)NC1CCC(C)(F)CC1 | 1,957,195,686 | [C][C][C@@H1][Branch1][Ring1][C][N][N][C][C][C][C][Branch1][C][C][Branch1][C][F][C][C][Ring1][Branch2] |
CCN(C(=O)[C@@H]1CS(=O)(=O)CN1C(C)=O)c1ncccn1 | 1,848,969,069 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1] |
COC[C@@H](NC(=O)OC(C)(C)C)C(=O)c1ccnc(C(C)(F)F)c1 | 2,214,059,807 | [C][O][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][=C][Ring1][#Branch2] |
CC(=O)NCCN(C)C[C@@H]1C[C@@H]1C1CCCC1 | 2,022,456,078 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
CN1CCc2cc([C@H](O)[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C)ccc21 | 2,106,795,416 | [C][N][C][C][C][=C][C][Branch2][Ring1][#C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2] |
Cc1ccc(C)c(NC[C@@H](O)CCC(=O)O)c1 | 259,095,629 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][N][C][C@@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][O][=C][Ring1][S] |
C[C@@H]1CN(Cc2cnnn2-c2ccccc2)C[C@@H](CC(F)(F)F)O1 | 662,239,408 | [C][C@@H1][C][N][Branch1][P][C][C][=C][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][#Branch1] |
O=C(N[C@H]1[C@H]2COCC[C@H]21)c1ccco1 | 1,930,460,222 | [O][=C][Branch1][=N][N][C@H1][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] |
CCCN[C@@H]1C[C@H]([C@@]2(C)C[C@H]2C)Oc2ccc(Br)cc21 | 714,632,318 | [C][C][C][N][C@@H1][C][C@H1][Branch1][#Branch2][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][S] |
Cc1cc(S(=O)(=O)N2CCc3ccccc3[C@H]2CN)sc1C | 564,968,611 | [C][C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][N][S][C][=Ring2][Ring1][Ring2][C] |
O=C(NCCNC(=O)c1ccccc1-c1ccccc1)c1cnco1 | 1,720,183,414 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][O][Ring1][Branch1] |
C[C@@H](CNC(=O)NC/C=C/C(=O)O)C1CCC1 | 692,149,386 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][N][C][/C][=C][/C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring2] |
C[C@H]1COC[C@@H]1Nc1ccc(F)cc1C(=O)O | 699,527,099 | [C][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CCC[C@H]1NCC(=O)N1C[C@H]1CCCCS1 | 130,230,263 | [C][C][C][C@H1][N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C@H1][C][C][C][C][S][Ring1][=Branch1] |
Cc1ccc(NC(=O)CN(C)CCCNC(=O)[C@@H](C)C2CC2)cc1F | 1,316,819,126 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][F] |
COCC1(C(=O)NC/C=C/CN[C@@H](C)c2nc3ccccc3o2)CC1 | 1,568,886,203 | [C][O][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1] |
COc1ccc(CCC(=O)Nc2ccccc2N[C@H](C)c2ccccc2)c(OC)c1OC | 550,102,658 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] |
CC(C)(C)OC(=O)N1CC[C@](N[C@@H]2CCN(Cc3ccccc3)C2)(C(=O)O)C12CCC2 | 2,306,663,721 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring2][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring2] |
COC(OC)[C@H](C)NC[C@H]1CCN(C2CC2)C1 | 79,616,681 | [C][O][C][Branch1][Ring1][O][C][C@H1][Branch1][C][C][N][C][C@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CCNc1ncnc(NC2CNC2)c1C(C)C | 2,005,718,430 | [C][C][N][C][=N][C][=N][C][Branch1][Branch2][N][C][C][N][C][Ring1][Ring2][=C][Ring1][O][C][Branch1][C][C][C] |
CCO[C@@H]1C[C@@H](O)C12CCN(Cc1ccc(N3CCN(C)CC3)c(F)c1)CC2 | 1,254,019,090 | [C][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][C][C][Ring2][Ring1][Branch1] |
CC[C@H](Cn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N(CC)CC(C)C)OC | 1,744,150,231 | [C][C][C@H1][Branch2][Ring2][=N][C][N][C][Branch2][Ring1][=Branch1][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring2][Ring1][C][N][Branch1][Ring1][C][C][C][C][Branch1][C][C][C][O][C] |
C[C@@H](CBr)COC(=O)COCc1nncn1C | 815,290,024 | [C][C@@H1][Branch1][Ring1][C][Br][C][O][C][=Branch1][C][=O][C][O][C][C][=N][N][=C][N][Ring1][Branch1][C] |
Cc1cncc([C@H](N)[C@]2(O)C[C@@H](CNC(=O)OC(C)(C)C)C2(C)C)c1 | 2,053,042,547 | [C][C][=C][N][=C][C][Branch2][Ring2][Ring1][C@H1][Branch1][C][N][C@][Branch1][C][O][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] |
CN(NC(=O)c1ccc(Br)cn1)C(N)=O | 181,076,647 | [C][N][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Branch1][C][N][=O] |
COCC[C@](C)(O)CN[C@H]1C=CCCC1 | 230,249,634 | [C][O][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C@H1][C][=C][C][C][C][Ring1][=Branch1] |
CC(=O)Nc1c(C)ccc(NC(=O)NCc2ccc(C)cc2O[C@@H](C)CC(C)C)c1C | 675,161,024 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][C] |
CC(=O)c1cc(Br)ccc1OC(=O)Cc1ccnn1C | 774,078,506 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=N][N][Ring1][Branch1][C] |
CN(Cc1nc[nH]n1)[C@@H]1CCC12CCCC2 | 1,990,913,088 | [C][N][Branch1][=Branch2][C][C][N][=C][NH1][N][=Ring1][Branch1][C@@H1][C][C][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1] |
C[C@@H](C#N)C(=O)N1C[C@H](CNCc2cnon2)C2(CCOCC2)C1 | 1,075,428,668 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][C][N][C][C][C][=N][O][N][=Ring1][Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][C] |
CC(=O)Nc1cccc(CC(=O)NC[C@@H]2CCN(CC=C(C)C)C2)c1 | 1,691,166,547 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] |
CCN=c1nc(N(C)[C@@H](C)c2nscc2Br)s[nH]1 | 2,066,513,603 | [C][C][N][=C][N][=C][Branch1][P][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=N][S][C][=C][Ring1][Branch1][Br][S][NH1][Ring1][#C] |
COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OC | 559,344,329 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][O][O][C] |
CCOCCNC[C@H]1CN(C(=O)Cc2ccc(C)c(C)c2)C[C@@H]1C | 1,569,853,357 | [C][C][O][C][C][N][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C@@H1][Ring1][S][C] |
CC[C@H](C)CN(CCCNC(=O)[C@H]1CCn2cc(C)nc2C1)C1CC1 | 1,479,870,483 | [C][C][C@H1][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
Cc1ncc2n1CC[C@H](C(=O)N1C[C@H](C)O[C@@H](c3ccccc3)C1)C2 | 290,187,114 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch1] |
CCN(OC)C(=O)c1oc(C(=O)O)cc1C | 1,937,123,719 | [C][C][N][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Ring1][Branch2][C] |
CCn1cc(N=c2scc(-c3cnnn3C)n2[C@H]2CCCc3nc(C)sc32)cn1 | 803,190,425 | [C][C][N][C][=C][Branch2][Ring2][Ring1][N][=C][S][C][=C][Branch1][=Branch2][C][=C][N][=N][N][Ring1][Branch1][C][N][Ring1][O][C@H1][C][C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][O] |
Cc1cc(Br)cn2cc(CNC(=O)c3c[nH]c4c(F)cc(F)cc4c3=O)nc12 | 1,567,408,140 | [C][C][=C][C][Branch1][C][Br][=C][N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][Ring1][N][=O][N][=C][Ring2][Ring1][O][Ring2][Ring1][=Branch1] |
CC[C@@H]1[C@H](C)[C@@H]1[C@@H](N)[C@@H](O)c1cnn(C)c1 | 1,938,073,544 | [C][C][C@@H1][C@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CO[C@H](C)c1noc([C@H]2CCOCC[C@H]2O)n1 | 2,001,016,612 | [C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch1][O][C@H1][C][C][O][C][C][C@H1][Ring1][#Branch1][O][=N][Ring1][=N] |
N[C@@H](Cc1cccnc1)C(=O)N1CC[C@H](CNC(=O)c2csnn2)[C@@H]1c1cccnc1 | 1,803,749,198 | [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1nc(N[C@@H]2C[C@H](C)N(C(=O)Cn3nccn3)C2)ccc1C#N | 1,069,155,635 | [C][C][=N][C][Branch2][Ring1][#Branch2][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][N][=C][C][=N][Ring1][Branch1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][C][#N] |
Oc1ccc(-c2nc3cccnc3s2)nn1 | 1,922,122,202 | [O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=N][Ring1][#C] |
CCS(=O)(=O)CCN(C)c1nnc(Cc2ccncc2)n1Cc1cccc(CO)c1 | 1,516,799,425 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2] |
CC[C@]1(Nc2nccc(OC)n2)CCCNC1 | 1,940,890,327 | [C][C][C@][Branch1][=C][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][C][N][C][Ring1][#C] |
CC1(C)CN(C[C@H]2CNCC23CC3)CCS1 | 715,892,252 | [C][C][Branch1][C][C][C][N][Branch1][=N][C][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][C][S][Ring1][#C] |
O=C(O)[C@]1(OC2CCC2)CC[C@H]2NCC[C@@H]2C1 | 1,941,368,609 | [O][=C][Branch1][C][O][C@][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][C][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][C][Ring1][=C] |
CCOC1CC(O)(CNC(=O)CNc2ccc(C#N)cc2)C1 | 444,622,379 | [C][C][O][C][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1] |
Cc1cnc([C@H](F)[C@@H]2CC3(CC3)CN2)n1C | 1,903,241,830 | [C][C][=C][N][=C][Branch2][Ring1][C][C@H1][Branch1][C][F][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1][N][Ring1][=C][C] |
COC[C@@H]1CC[C@@H](CNCCc2ccnnc2)C1 | 2,061,359,334 | [C][O][C][C@@H1][C][C][C@@H1][Branch1][=N][C][N][C][C][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][#C] |
CN[C@H](Cc1cc(F)cc(OC)c1)c1ncncc1Br | 2,234,364,222 | [C][N][C@H1][Branch1][P][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][Br] |
CCn1cc(CCN2C[C@@H](NC(=O)C(C)(C)C(C)C)C(C)(C)C2)cn1 | 1,448,397,824 | [C][C][N][C][=C][Branch2][Ring2][Ring2][C][C][N][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] |
CNC[C@H](N[C@@H]1[C@@H]2[C@H]3C[C@@H]4[C@@H]([C@H]32)[C@@H]41)C(C)(C)C | 2,026,825,168 | [C][N][C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][C@@H1][C@H1][C][C@@H1][C@@H1][Branch1][=Branch1][C@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Ring1][Ring2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1OCC[C@@H]1N(C)C[C@H](O)c1ccccc1 | 161,065,763 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
NC(=O)C(=O)N[C@H](CCCNCCC1CCCCC1)c1ccccc1 | 1,571,347,532 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nsc(N2CCN(C(=O)C(=O)N3CC[C@@H]3C)CC2)c1C#N | 1,335,656,881 | [C][C][=N][S][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][C][C][Ring1][#C][=C][Ring2][Ring1][Ring2][C][#N] |
Cc1conc1CN1CC[C@H]1CNC(=O)CC1(c2ccccc2)CC1 | 1,392,836,593 | [C][C][=C][O][N][=C][Ring1][Branch1][C][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] |