smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(N[C@@H]1CCNC12CC2)[C@H]1C[C@@H]1C1CCCC1 | 1,974,270,903 | [O][=C][Branch1][=N][N][C@@H1][C][C][N][C][Ring1][Branch1][C][C][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
CC1(C)COC[C@@H]1C[C@]1(O)CCN[C@@H]2CC[C@@H]21 | 2,301,166,371 | [C][C][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch1][C][C@][Branch1][C][O][C][C][N][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][=Branch2] |
CCN(C)CCCOC1(CNC)CCN(Cc2ccccc2)CC1 | 2,249,686,672 | [C][C][N][Branch1][C][C][C][C][C][O][C][Branch1][Ring2][C][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] |
CC/C(C)=C\C(=O)N[C@@H]1CCC[C@@H]2CN(C(=O)C(C)(F)F)C[C@@H]21 | 1,738,984,013 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C][C@@H1][Ring1][O][Ring1][#C] |
C[C@H](NC(=O)Nc1ccccc1Oc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1 | 523,372,747 | [C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] |
N[C@@H]1CCc2nc(N3CCCCO3)ccc21 | 2,244,254,352 | [N][C@@H1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][N][Ring1][#C] |
Cc1cccc(CC(=O)N2CCO[C@@H]([C@@H](C)NCCC(C)C)C2)c1 | 1,425,374,086 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=N][C@@H1][Branch1][C][C][N][C][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] |
Cc1cn(-c2nccc(N(C)C)c2CCN)cn1 | 2,325,299,897 | [C][C][=C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][N][C][=N][Ring1][P] |
CCCSCC(=O)N1CCC[C@H](NC(=O)[C@@H](C)c2ccco2)C1 | 1,284,858,148 | [C][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S] |
Cc1ccc([C@@H](NN)[C@@H]2CCCC23CC3)nn1 | 2,007,105,744 | [C][C][=C][C][=C][Branch1][P][C@@H1][Branch1][Ring1][N][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][N][=N][Ring1][S] |
CNC(=O)CC(=O)N[C@H]1C[C@@H](CNC(=O)[C@]2(F)CCOC2)C1 | 1,702,508,206 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][Ring1][=C] |
CC1(C)CCN1CCS(=O)(=O)C(C)(C)C | 1,962,680,817 | [C][C][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](CNCc1cn(C)nn1)CNC(=O)C[C@H](C)NC(N)=O | 1,391,888,000 | [C][C@@H1][Branch1][=C][C][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O] |
Cc1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2N)cc1C | 40,703,070 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=N][C][=N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][Ring1][#C][N][C][=C][Ring2][Ring1][#Branch1][C] |
Cn1cc(I)c(COc2cncc(Cl)c2)n1 | 1,902,295,873 | [C][N][C][=C][Branch1][C][I][C][Branch1][=C][C][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][#C] |
CCN(C[C@H](C)N)[C@@H]1CO[C@@H](C(C)(C)C)C1 | 1,986,864,674 | [C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][C@@H1][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CO[C@H](Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN(CC(=O)N(C)C)CC1)C(C)(C)C | 1,711,581,040 | [C][O][C@H1][Branch2][Ring2][=N][C][N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][N][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C] |
Cc1n[nH]c(C)c1NC(=O)[C@@H]1NCC[C@H]1C1CC1 | 2,038,653,010 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][N][C][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCc1ccccc1[C@@H](CNC(=O)C(C)(F)F)NC[C@H]1CCOC1 | 1,501,016,184 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][N][C][C@H1][C][C][O][C][Ring1][Branch1] |
CS(=O)(=O)Nc1cccc2c1CCN(C(=O)c1ccn(-c3cccc(Cl)c3)n1)C2 | 493,345,623 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][N][C][Ring2][Ring1][Ring2] |
CCCN[C@H](C)[C@]1(O)CCCN(CCC)C1 | 1,976,085,344 | [C][C][C][N][C@H1][Branch1][C][C][C@][Branch1][C][O][C][C][C][N][Branch1][Ring2][C][C][C][C][Ring1][#Branch2] |
COCCO[C@@H](C)c1nnc(N2CCC(C(C)C)CC2)n1Cc1ncnn1C(C)(C)C | 1,316,173,510 | [C][O][C][C][O][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCN[C@H](C)CC(=O)N1CCc2cccnc2C1 | 2,261,404,508 | [C][C][N][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1cscc1C(=O)N[C@@H](C)CCNCc1ccc2nonc2c1 | 1,716,129,943 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CC[C@@H]1CCN[C@H]([C@H]2COCC(C)(C)[C@@H]2O)C1 | 1,944,259,734 | [C][C][C@@H1][C][C][N][C@H1][Branch1][S][C@H1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][O][C][Ring1][#C] |
Cc1ocnc1C(=O)NCCCN(C(=O)[C@]12CCCC[C@@H]1C2)C1CC1 | 1,720,646,127 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
O=C(NC[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H]3CCC(=O)N3C2)[C@H]1c1cccnc1)c1cnco1 | 1,803,869,619 | [O][=C][Branch2][Ring2][=Branch2][N][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#Branch2][C@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][N][=C][O][Ring1][Branch1] |
Cc1cc(Br)ccc1Nc1cc(Cl)nnc1Cl | 149,321,826 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][C][Cl][=N][N][=C][Ring1][#Branch1][Cl] |
O=C(Cc1nc(C2CC2)cs1)NC1(C(=O)NCC2CC2)CCCC1 | 1,362,179,099 | [O][=C][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N] |
Cc1nc([C@H](N)[C@@]2(O)[C@H]3[C@H]4C[C@@H]2C[C@H]43)n(C)c1C | 2,085,106,727 | [C][C][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][N][C@@][Branch1][C][O][C@H1][C@H1][C][C@@H1][Ring1][=Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][N][Branch1][C][C][C][=Ring1][S][C] |
COCCNC[C@H](C)N(C)CC(F)(F)F | 53,492,540 | [C][O][C][C][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CCC(C)(C)[C@H](NC)[C@]1(O)C[C@@H]2OCCC[C@@H]21 | 1,943,405,424 | [C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][Ring1][N][C][C@][Branch1][C][O][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2] |
C[C@@H]1CC(C[C@H](O)[C@@]2(N)CCN(Cc3ccccc3)C2)C[C@@H](C)O1 | 724,386,699 | [C][C@@H1][C][C][Branch2][Ring1][O][C][C@H1][Branch1][C][O][C@@][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
CCc1cc(C(=O)NC[C@@H](O)COc2ccc(I)cc2)oc1CC | 487,597,296 | [C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][O][C][=Ring2][Ring1][Ring2][C][C] |
N#CCCC(=O)NC[C@@H]1CCN(C(=O)c2ccc(N3C(=O)C=CC3=O)cc2)[C@H]1c1cccnc1 | 1,806,867,577 | [N][#C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CN(CCN(C)C1COC1)C[C@@H]1CCC1(C)C | 2,247,415,945 | [C][N][Branch1][=N][C][C][N][Branch1][C][C][C][C][O][C][Ring1][Ring2][C][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
CCN(CCCNC(=O)C1CC1)C(=O)c1cnoc1-c1ccccc1 | 1,283,685,128 | [C][C][N][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ccc(N=c2nc(N3C[C@H](C)O[C@H](C)C3)[nH]c(N3C[C@H](C)O[C@H](C)C3)n2)cc1Cl | 1,871,732,634 | [C][C][=C][C][=C][Branch2][Ring2][O][N][=C][N][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][NH1][C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][Cl] |
C[C@@H](CCC[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C | 2,009,916,096 | [C][C@@H1][Branch2][Ring1][=Branch2][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cn1cnc(N(C[C@H]2CCCCN2)C2CC2)c1 | 1,999,212,550 | [C][N][C][=N][C][Branch2][Ring1][C][N][Branch1][#Branch2][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][S] |
Cn1ccnc1C(=O)N1CCCC12CN(C(=O)CC1(C)CN(C(=O)OC(C)(C)C)C1)C2 | 1,842,513,933 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring2][Ring1][Ring1] |
C[C@](CN)(Cc1ccncc1)N1CCCCC1 | 2,024,209,278 | [C][C@][Branch1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
CCc1ocnc1C(=O)N1CC[C@@](C)(NC(=O)C(C)=C2CCCC2)C1 | 1,299,526,645 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][C][Ring1][Branch1][C][Ring1][S] |
C[C@@H](C(=N)NO)N(C)[C@@H]1C[C@H]2CC[C@H](C2)C1 | 1,899,916,945 | [C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=N][N][O][N][Branch1][C][C][C@@H1][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2] |
CCCN[C@H](COCCNC(=O)OC(C)(C)C)c1cnccc1C | 406,262,507 | [C][C][C][N][C@H1][Branch2][Ring1][Ring1][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C] |
CC[C@H]1CC[C@@](NCCCn2cc(Br)cn2)(C(=O)O)C1 | 2,373,641,837 | [C][C][C@H1][C][C][C@@][Branch1][#C][N][C][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][C] |
O=C1C[C@@H]2CCC[C@@H]2[C@@H]1CN1CC(F)(CO)C1 | 2,005,096,075 | [O][=C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][Ring1][Branch2][C][N][C][C][Branch1][C][F][Branch1][Ring1][C][O][C][Ring1][#Branch1] |
Cc1nc(N(C)[C@H](C)CCO)cs1 | 2,209,177,285 | [C][C][=N][C][Branch1][N][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][O][=C][S][Ring1][N] |
CCN1CCCN=C1N1CCC(N(C)C)CC1 | 2,307,384,401 | [C][C][N][C][C][C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch2] |
Cc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)Nc3c(F)cccc3F)c(F)c2)cc1C | 730,630,079 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C] |
Cc1c(NC(=O)C[C@@H](C)C(F)(F)F)cccc1N1C(=O)CNC1=O | 626,785,990 | [C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O] |
Cc1cc(C)cc([C@@](C)(O)[C@H](N)c2cc(Br)nn2C)c1 | 2,148,503,659 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] |
Cc1ccc(NC(=O)N2CCN(CC(=O)N(C)C3CCCCC3)CC2)cc1-n1cnnn1 | 491,878,285 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][N][C][=N][N][=N][Ring1][Branch1] |
Cc1ccccc1C[C@H](O)[C@H](N)[C@H]1CCOC1 | 1,944,345,656 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][C][C][O][C][Ring1][Branch1] |
CC[C@H]1OCC[C@@H]1CNC(=O)c1cccc(O)c1 | 234,149,612 | [C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
CO[C@H](CO)c1ccc(O)c(Cl)c1 | 1,951,472,339 | [C][O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CSC1(CNCc2n[nH]cc2C(=O)O)CC1 | 1,979,313,734 | [C][S][C][Branch1][S][C][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=C] |
CCO[C@@](C)(CC)c1nc(N)nc(C2CC2)n1 | 227,837,465 | [C][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2] |
CCCN[C@@H](c1ccc(OC)cc1Br)[C@@H]1C[C@@H]2C[C@@H]2C1 | 695,900,932 | [C][C][C][N][C@@H1][Branch1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Br][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
COC(=O)[C@@H](N)CCSc1ncccc1C | 692,549,519 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C] |
COc1cc([C@H](O)CN2CCCC2)cnc1C | 2,251,623,582 | [C][O][C][=C][C][Branch1][=N][C@H1][Branch1][C][O][C][N][C][C][C][C][Ring1][Branch1][=C][N][=C][Ring1][=C][C] |
C[C@H](C#N)CN(C)C(=O)C(=O)N1CCc2ccc(F)cc2C1 | 297,721,456 | [C][C@H1][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] |
CC(C)(C)OC(=O)N[C@H](O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(Cl)ccn1 | 1,798,734,525 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] |
CCCNC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CCC2)C[C@@H](C)C1 | 1,547,241,707 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C@@H1][Branch1][C][C][C][Ring1][N] |
CO[C@@H](Cn1c(Cc2c(F)cccc2F)nnc1N1CCN(C(C)(C)C)CC1)C1CC1 | 1,697,170,460 | [C][O][C@@H1][Branch2][Ring2][#Branch2][C][N][C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][N][=C][Ring1][=C][N][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
O=C(O)C[C@H]1CCCN(CCOC2CCC2)C1 | 689,007,814 | [O][=C][Branch1][C][O][C][C@H1][C][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring2][C][Ring1][=N] |
Fc1cccc(COCCCO[C@@H]2CCNC2)c1Br | 2,142,091,254 | [F][C][=C][C][=C][C][Branch1][=C][C][O][C][C][C][O][C@@H1][C][C][N][C][Ring1][Branch1][=C][Ring1][P][Br] |
C[C@@]1(CNC(=O)N2CCCC(=O)C2)C=CCC1 | 2,249,121,953 | [C][C@@][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][C][Ring1][S] |
Cc1cc(=N)c(CN2C[C@H]3C[C@H]2[C@H]2C[C@@H]32)c[nH]1 | 2,300,561,632 | [C][C][=C][C][=Branch1][C][=N][C][Branch1][S][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][=C][NH1][Ring1][S] |
CCc1nccnc1C(=O)C[C@H]1N[C@H]2CC[C@H]1C2 | 2,221,105,397 | [C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
C[C@@H](Oc1ccccc1)c1ccnc(NC(=O)[C@H]2CCCOC2)n1 | 1,852,883,687 | [C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][Ring1][#C] |
COC1CC([C@H](N)[C@H]2CCC[C@H]2F)C1 | 1,957,403,257 | [C][O][C][C][C][Branch1][=N][C@H1][Branch1][C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][F][C][Ring1][N] |
CC[C@H](C)C(=O)COc1ccc(Cl)c(Cl)c1Br | 2,025,747,093 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Br] |
CC[C@H](C[C@@H](NC)c1ncnn1C(C)C)NC(=O)OC(C)(C)C | 407,140,342 | [C][C][C@H1][Branch2][Ring1][Ring1][C][C@@H1][Branch1][Ring1][N][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCN(CC(F)F)CC1 | 148,357,577 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] |
O=C1CCCN1C[C@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 | 1,123,909,699 | [O][=C][C][C][C][N][Ring1][Branch1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][S] |
Cc1coc(NCC(C)(C)N2CCNCC2)c1 | 2,018,702,720 | [C][C][=C][O][C][Branch2][Ring1][C][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][S] |
Cc1nn(C)c(Br)c1C(=O)N[C@@H](C)[C@H](Cl)C(C)C | 2,065,883,498 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][Cl][C][Branch1][C][C][C] |
CN(C(=O)NCCCSc1ccc(F)cc1)[C@@H](c1ccc(Cl)cc1)c1cnccn1 | 428,930,553 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] |
CC1(C)OC[C@@H](C[C@@H]2CC2(F)F)[C@@H]1O | 1,877,511,281 | [C][C][Branch1][C][C][O][C][C@@H1][Branch1][O][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C@@H1][Ring1][N][O] |
CCOC(=O)c1cc(-c2cc(F)ccc2N)[nH]n1 | 1,951,545,224 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][NH1][N][=Ring1][=N] |
COC(=O)[C@H](C)CN(Cc1ccccc1)CN1C(=O)CCC1(C)C | 808,159,232 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
CCc1ccccc1CNCC[C@H](C)NC(=O)c1coc(OC)n1 | 1,497,238,388 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][Ring1][O][C][=N][Ring1][#Branch1] |
CC[C@@](C)(C(=O)O)N1CCC(C)(N(C)C)CC1 | 2,305,080,310 | [C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][#Branch2] |
CC[C@@H](CC(F)(F)F)C(=O)N[C@H](C)CCNC(=O)c1[nH]ccc1C | 1,431,003,929 | [C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C] |
CC(C)[C@H]1C[C@H]1NC(=O)c1ccc(F)nc1 | 1,936,323,287 | [C][C][Branch1][C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] |
Cc1cc(C(=O)NC2CCN(C3CCN(C(=O)c4cnn5c4CCC5)CC3)CC2)on1 | 1,834,209,671 | [C][C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][O][N][=Ring2][Ring1][=C] |
CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N[C@H](C(C)C)C(F)(F)F | 1,992,032,823 | [C][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CN(C)CC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1 | 897,966,535 | [C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
Cc1ccc(CNCc2cccc(NC(=O)c3ccccc3Cl)c2)c(N2CCCC2)n1 | 679,721,630 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][=C] |
CC[C@H](C)[C@H](NC)[C@@]1(O)CCOCC[C@@H]1C | 1,978,951,681 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][N][C][C@@][Branch1][C][O][C][C][O][C][C][C@@H1][Ring1][Branch2][C] |
CCC(=O)N[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2C[C@](C)(O)c2ccco2)C1 | 1,545,173,484 | [C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][O][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][#Branch2] |
CC1=CC[C@@](C)(C(=O)N[C@H](C)CNCc2ncc(Cl)n2C)CC1 | 1,275,030,019 | [C][C][=C][C][C@@][Branch1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch1] |
CN(C(=O)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O)c1ccccc1 | 768,749,456 | [C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch2][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=N][C][Ring2][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccncc1S(=O)(=O)N1CCOC[C@@H]1CCO | 694,911,819 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][O] |
COC(=O)c1cc(NC(=O)c2nn(C)c(C)c2Cl)ccc1F | 1,411,247,027 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][F] |
COC[C@H](C)[C@H](C)NC[C@@H]1CC(C)(C)CN1 | 1,938,239,471 | [C][O][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch1] |
Cc1ccc(C)c(OCc2nnc(N(C)CC3COC(C)(C)OC3)n2C[C@H]2CCCO2)c1 | 1,289,495,872 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch2][O][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][N][Ring1][S][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#C] |
C[C@@H](CNC(C)(C)C)[S@@](=O)C1CC1 | 1,882,037,468 | [C][C@@H1][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][S@@][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
Cc1ncc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C4CC4)on2)CCO3)cn1 | 1,830,195,570 | [C][C][=N][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][C][C][O][Ring1][P][C][=N][Ring2][Ring1][=C] |