smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H](NC(=O)C1(C(=O)O)CC1)c1ccco1 | 50,290,935 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
COc1c(C(=O)[C@H]2CC[C@H](F)C2)cnn1C | 1,980,375,027 | [C][O][C][=C][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][C][=N][N][Ring1][=N][C] |
COC(=O)c1ccc(OC)cc1S(=O)(=O)N1CCN(C(=O)c2ccc(C)cc2)CC1 | 1,659,538,000 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
CNC(=O)[C@H]1CN(c2nnc(-c3cccc(Cl)c3)n2CCCN2CCOCC2)CCO1 | 1,729,680,237 | [C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][O] |
CCn1nnnc1C=C1CC[C@@H]2CCCN[C@@H]2C1 | 2,048,082,870 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1ncoc1CN1CC=C(CNC(=O)C2(C(C)(F)F)CC2)CC1 | 1,571,695,308 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1][C][C][Ring1][P] |
CC(C)=CCCC(=O)N1CCC([C@@H]2CCCCN2C(=O)Cc2c[nH]c3ccc(C)cc23)CC1 | 1,825,099,156 | [C][C][Branch1][C][C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2] |
CC(C)(C)OC(=O)NCC(=O)N1CC[C@@]2(CN(C(=O)C#Cc3ccc(Cl)cc3)CCO2)C1 | 1,783,394,584 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring1][P][C][Ring2][Ring1][Branch1] |
N#Cc1cnccc1N1C[C@@H]2C(NC(=O)c3cc(C(N)=O)ccn3)[C@H]2C1 | 1,056,249,312 | [N][#C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
CC(C)=CC(=O)NC1(CNC(=O)[C@@]2(C)CCO[C@@H]2C)CCCCC1 | 1,280,577,563 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][Ring1][P] |
COCc1ccccc1C(=O)c1cc(N)n(C)n1 | 2,071,348,625 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][C][C][N][=Ring1][#Branch1] |
CC[C@@H]1NCC[C@@H]1C(=O)Nc1nccnc1C | 2,013,680,852 | [C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C] |
CCCNC(=O)[C@@H]1CN(C(=O)C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)c2ccccc2O1 | 532,836,109 | [C][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch2] |
CCCNC(=O)[C@H]1CCCN1S(=O)(=O)CCC(=O)OC | 2,183,508,746 | [C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C] |
NN[C@@H](CCCOC(F)(F)F)[C@@H]1CCCO1 | 713,432,287 | [N][N][C@@H1][Branch1][=N][C][C][C][O][C][Branch1][C][F][Branch1][C][F][F][C@@H1][C][C][C][O][Ring1][Branch1] |
COC(=O)c1csc(=NCC2[C@H]3CC[C@H]23)[nH]1 | 1,976,608,066 | [C][O][C][=Branch1][C][=O][C][=C][S][C][=Branch1][N][=N][C][C][C@H1][C][C][C@H1][Ring1][Branch1][Ring1][Ring2][NH1][Ring1][N] |
C[C@H](CN[C@@H]1CCN[C@H]2CC[C@@H]21)OC(C)(C)C | 2,017,258,608 | [C][C@H1][Branch1][#C][C][N][C@@H1][C][C][N][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][Branch2][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN(CC)CCN(C)C[C@H]1CC[C@H](C)CN1 | 1,998,566,281 | [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch1][C][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][N][Ring1][#Branch1] |
CC[C@@H]1NC[C@@H]1N[C@H]1CN(CC)CC1(C)C | 1,991,552,660 | [C][C][C@@H1][N][C][C@@H1][Ring1][Ring2][N][C@H1][C][N][Branch1][Ring1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C] |
CC[C@]1(CO)C[C@@H]1CN(C)CC[C@@H]1CCCO1 | 2,026,802,235 | [C][C][C@][Branch1][Ring1][C][O][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CC[C@]1(C)CC[C@@H](CNC(=O)[C@H](C)CN)O1 | 1,939,065,971 | [C][C][C@][Branch1][C][C][C][C][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][O][Ring1][=C] |
COC(OC)[C@H](C)N1CCC[C@H](C)[C@@H]1CCO | 698,584,783 | [C][O][C][Branch1][Ring1][O][C][C@H1][Branch1][C][C][N][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][O] |
COC(OC)[C@@H](C)OC[C@@H]1CC12CCOCC2 | 2,021,274,966 | [C][O][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][O][C][C@@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1] |
CC(C)OCCNC(=O)N[C@@]1(C(=O)O)CCS(=O)(=O)C1 | 2,172,194,572 | [C][C][Branch1][C][C][O][C][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch2] |
CC[C@@H]1CCN(C[C@H](O)c2cccc(CN)c2)C1 | 402,594,065 | [C][C][C@@H1][C][C][N][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][C][Ring1][S] |
CCSCC[C@H](C)N(C)C(=O)[C@]1(C)Oc2ccccc2NC1=O | 1,435,281,674 | [C][C][S][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O] |
C[C@H](CNC(=O)[C@@]1(C)CCNC1=O)N(C)C(=O)c1cnco1 | 1,486,998,237 | [C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1] |
CC(C)C[C@@H]1CC[C@@H]1NC[C@@H]1CNC[C@H](O)C1 | 1,998,733,686 | [C][C][Branch1][C][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][C@@H1][C][N][C][C@H1][Branch1][C][O][C][Ring1][#Branch1] |
CCOC(=O)CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CO1 | 2,065,406,812 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#C] |
C[C@@H]1[C@H](C[C@@H](N)C[C@H]2COCCO2)C1(F)F | 1,916,607,391 | [C][C@@H1][C@H1][Branch1][#C][C][C@@H1][Branch1][C][N][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][Ring1][=N][Branch1][C][F][F] |
Cn1ncnc1C[C@]1(N)CCc2cc(F)ccc21 | 162,784,864 | [C][N][N][=C][N][=C][Ring1][Branch1][C][C@][Branch1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O] |
C[C@@H](NC(=O)Nc1cnn(CC(=O)N2CCOCC2)c1)c1ccc(-n2cccn2)c(F)c1 | 1,562,428,072 | [C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] |
Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)[C@H](C[C@H]1COCCO1)C(F)(F)F | 1,290,995,011 | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCC(CC)[C@H](C)C(=O)N[C@@H]1CCN(C(=O)Cc2ccncc2C)C1 | 1,385,155,489 | [C][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
C[C@@H]1C[C@@H]1[C@](C)(CN)N1C[C@@]2(C)C[C@H]1CO2 | 1,936,104,396 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C@@][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][O][Ring1][=Branch1] |
COc1ccc(OCC(=O)OCC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1 | 826,883,548 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=C] |
CC#CCN(C)C[C@@H]1CCCN1C(=O)c1c(C)nn(C)c1Cl | 1,755,197,113 | [C][C][#C][C][N][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl] |
CCC[C@H](C(=O)NC1(c2ccc(NC(=O)[C@H]3CCCSC3)cc2)CCC1)n1cccc1 | 1,792,283,877 | [C][C][C][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][S][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C][Ring2][Ring1][Ring1][N][C][=C][C][=C][Ring1][Branch1] |
CCC(=O)NCc1ccccc1CN(C)[C@H](C)C(=O)NC(C)(C)CC | 1,484,553,315 | [C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C] |
C[C@H](NC(=O)c1ccc(CO)nc1)c1nc2ccccc2n1C(F)F | 1,587,707,034 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][N][=C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F] |
C[C@@H]1C[C@H](N(C)CC[C@H]2CCCO2)CN1 | 1,933,995,137 | [C][C@@H1][C][C@H1][Branch1][=C][N][Branch1][C][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][N][Ring1][=C] |
Cn1ccnc1CCC(=O)Cc1ccccn1 | 123,221,397 | [C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
COc1cc(CNCC[C@H](C)CCO)ccn1 | 2,001,619,636 | [C][O][C][=C][C][Branch1][N][C][N][C][C][C@H1][Branch1][C][C][C][C][O][=C][C][=N][Ring1][#C] |
C[C@@H](C(=O)N(C)C1CCN(CCC(F)(F)F)CC1)N1CCN(c2ccc(F)cc2)CC1 | 1,629,798,164 | [C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] |
Clc1nc(CN(Cc2cccs2)C2CC2)nc2sccc12 | 50,840,231 | [Cl][C][=N][C][Branch2][Ring1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][C][S][C][=C][C][Ring2][Ring1][Ring2][=Ring1][Branch1] |
CCc1ccc([C@@H](C)C(=O)N(C)CCNCc2noc(CC)n2)cc1 | 1,567,577,166 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][=N][O][C][Branch1][Ring1][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] |
COc1ccc(-c2cn(C)nc2CCN)cc1C | 213,278,684 | [C][O][C][=C][C][=C][Branch1][=C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][N][C][=C][Ring1][#C][C] |
CC(=O)NCCC(=O)NC[C@@H]1CCN(C(=O)[C@H](C)Nc2cccnc2)[C@H]1c1cccnc1 | 1,812,658,391 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@H](CCN1CCN(C)CC1)NC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 | 578,406,672 | [C][C@@H1][Branch1][=C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
Cc1nn(C)cc1CC(=O)N1C[C@H](NCCCC2CCC2)C(C)(C)C1 | 1,677,004,535 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C] |
CCn1c(O)nnc1C1CCN(c2nc3cccc(C)c3o2)CC1 | 1,330,592,153 | [C][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][Ring1][S] |
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CS[C@H]1COC(C)(C)C1 | 1,641,307,999 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
CC(C)C(=O)N(C)CC(=O)N[C@@H]1CCCN(c2cnc(C#N)cn2)C1 | 1,096,242,160 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][=C] |
C[C@H](NCCc1cccnn1)C1CSC1 | 1,928,587,743 | [C][C@H1][Branch1][N][N][C][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][S][C][Ring1][Ring2] |
O=C1OCCN1CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)Cc1[nH]nc2c(Cl)cccc12 | 1,847,692,384 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][NH1][N][=C][C][Branch1][C][Cl][=C][C][=C][C][=Ring1][#Branch2][Ring1][#Branch1] |
Cc1ccc2c(C3=CCN(C(=O)Nc4cccc(Cl)c4-n4cccn4)CC3)c[nH]c2c1 | 510,460,346 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][=C][NH1][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] |
CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NC[C@H]2NCC2(C)C)C1(C)C | 1,899,588,918 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Branch1][=N][N][C][C@H1][N][C][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][N][Branch1][C][C][C] |
C[C@@]1(COCCn2cccn2)CCCNC1 | 1,975,530,418 | [C][C@@][Branch1][N][C][O][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][N][C][Ring1][#C] |
N[C@H](C[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)[C@]1(O)COC2CC1C2 | 2,071,096,416 | [N][C@H1][Branch1][#C][C][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C@][Branch1][C][O][C][O][C][C][C][Ring1][#Branch1][C][Ring1][Ring2] |
O=C(NC[C@@H](O)COc1ccc(I)cc1)c1cnc2[nH]cnc2c1 | 611,202,886 | [O][=C][Branch2][Ring1][Ring2][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][N][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] |
COC[C@@H]1C[C@@H]1CSC(C)(C)CO | 1,882,977,694 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][S][C][Branch1][C][C][Branch1][C][C][C][O] |
Cc1cncc(NC[C@H]2CCCC[C@H]2O)n1 | 302,229,427 | [C][C][=C][N][=C][C][Branch1][N][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][=N][Ring1][#C] |
CCc1onc(C)c1CNC[C@@]1(C)CCN(C(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)C1 | 1,380,411,755 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C@@][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][=C] |
N[C@H]1CCCCC[C@H]1c1nc(-c2cc[nH]n2)no1 | 2,036,554,702 | [N][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=N][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=N][O][Ring1][#Branch2] |
CN[C@@H]([C@H]1CCN(C(=O)OC(C)(C)C)C1)[C@H](C)C[C@H]1CCOC1 | 1,905,243,287 | [C][N][C@@H1][Branch2][Ring1][#Branch1][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C@H1][Branch1][C][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
C=CC[C@@H](C(=C)C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc4cc(C)ccn4c3=O)C[C@@H]21 | 1,788,524,988 | [C][=C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O][C][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] |
COCCn1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccc1=O | 614,320,471 | [C][O][C][C][N][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][Ring1][N][C][C][=C][C][Ring2][Ring1][#Branch2][=O] |
CC1CC(C(=O)N[C@@H](C)CCCNC(=O)c2cc(C3CC3)no2)C1 | 1,679,253,125 | [C][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring2][Ring1][#Branch1] |
C[C@@H]1C(=O)CCCN1C(=O)NCc1nnc2c(=O)n(C)ccn12 | 1,365,248,823 | [C][C@@H1][C][=Branch1][C][=O][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][Ring1][O][Ring1][Branch2] |
CO[C@H](CN(C)C1CCSCC1)C1CNC1 | 1,981,331,663 | [C][O][C@H1][Branch1][=C][C][N][Branch1][C][C][C][C][C][S][C][C][Ring1][=Branch1][C][C][N][C][Ring1][Ring2] |
CCOC(=O)C=CC[S@](=O)c1cc(I)ccc1Br | 2,316,460,352 | [C][C][O][C][=Branch1][C][=O][C][=C][C][S@][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][Br] |
CCCC[C@H](C)Nc1ncnc(=NC)[nH]1 | 1,931,352,668 | [C][C][C][C][C@H1][Branch1][C][C][N][C][=N][C][=N][C][=Branch1][Ring1][=N][C][NH1][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccnnc2)C12CCCC2 | 844,129,007 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][Ring1][Branch1] |
NNc1cncc(N2CCC[C@H]2C2CC2)n1 | 706,633,347 | [N][N][C][=C][N][=C][C][Branch1][=N][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=C] |
COc1cc(C)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(O)ncn2)cc1OC | 1,793,495,501 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][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][Branch1][C][O][=N][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][N][O][C] |
Cc1ccc2c(c1)C(=O)O[C@](C)(C(=O)N(C)[C@H](CNC(=O)OC(C)(C)C)C(F)(F)F)C2 | 1,280,455,699 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][O] |
Cc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](C)N(C4CC4)C3)cc2)nn1 | 648,818,173 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2] |
O=C1CCCN1[C@H]1CCN(C[C@@H]2C[C@H]2C2CC2)C1 | 2,311,480,466 | [O][=C][C][C][C][N][Ring1][Branch1][C@H1][C][C][N][Branch1][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][N] |
Cc1cc(NN)nc(-c2ccc3c(c2)OCC3)n1 | 2,032,306,741 | [C][C][=C][C][Branch1][Ring1][N][N][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][=N][Ring1][P] |
CCOCCCN[C@H]1CN(C(=O)c2cc3c(C)cccn3c2)C[C@@H]1C | 1,700,276,306 | [C][C][O][C][C][C][N][C@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C@@H1][Ring1][P][C] |
COC(=O)c1cccn(CC(=O)N[C@H](C(=O)OC)c2ccc(C(F)(F)F)cc2)c1=O | 1,539,277,505 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch2][=O] |
CC1CC(N)(CN(C)Cc2nccs2)C1 | 1,930,700,706 | [C][C][C][C][Branch1][C][N][Branch1][=C][C][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C] |
N=c1[nH][nH]cc1-c1nc([C@H]2C[C@@H]3C[C@@H]3C2)no1 | 2,022,202,658 | [N][=C][NH1][NH1][C][=C][Ring1][Branch1][C][=N][C][Branch1][O][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=N][O][Ring1][O] |
CC(C)C[C@H](C)C(=O)N(C)C[C@@H]1CCCN(C(=O)Cc2ccon2)C1 | 1,385,807,355 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=C] |
O=C(N[C@H](CO)c1ccsc1)c1ccnnc1 | 354,276,136 | [O][=C][Branch1][=C][N][C@H1][Branch1][Ring1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=N][N][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)[C@H]2C1 | 95,635,278 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][C][O][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
CC[C@H]1C[C@H]1Nc1cc2c(cc1N)oc(=O)n2C | 322,825,707 | [C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][=Branch1][C][=O][N][Ring1][=Branch2][C] |
CN1CCCc2cc([C@@H](O)[C@@H]3[C@H]4C[C@H](NC(=O)OC(C)(C)C)C[C@H]43)ccc21 | 2,169,184,466 | [C][N][C][C][C][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2] |
COc1cc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)ncn1 | 1,605,196,689 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][=N][C][=N][Ring2][Ring1][Branch1] |
C[C@@]12CCN(C(=O)c3ccccc3OCc3ccccc3Br)C[C@H]1C2(F)F | 560,697,738 | [C][C@@][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C@H1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][Branch2][Branch1][C][F][F] |
Cn1nccc1C(=O)N(CCO)CCNc1cccc(F)c1C#N | 1,111,432,526 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N] |
CC(=O)c1cc(S(=O)(=O)NNC(=O)[C@@H]2COCCO2)ccc1Br | 775,676,046 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Br] |
Nc1c(Oc2cccc3cccnc23)ncnc1N1CCSCC1 | 96,292,503 | [N][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][N][=C][Ring1][P][N][C][C][S][C][C][Ring1][=Branch1] |
CN(c1ncccc1C(=O)O)[C@@H]1CCCCNC1 | 2,050,029,617 | [C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][N][C][Ring1][#Branch1] |
CC/C(C)=C/C(=O)N1CCC[C@@](CO)(NCCc2ccc(C)cc2)C1 | 1,484,838,339 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CCC[C@H](COC)N(C)[C@H]1CC[C@H](CN)C1 | 1,979,244,292 | [C][C][C][C@H1][Branch1][Ring2][C][O][C][N][Branch1][C][C][C@H1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1] |
O=C(CSCc1csc(COc2ccc(F)cc2)n1)N[C@H]1CCCc2ccccc21 | 604,057,358 | [O][=C][Branch2][Ring1][#Branch2][C][S][C][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
C#CCN1CCC[C@H]1C(=O)NCCCOCc1ccccc1 | 1,119,587,885 | [C][#C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCc1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(c3nc(C)cs3)CC2)c1 | 489,110,235 | [C][O][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=Branch2] |
CN(CCCNC(=O)[C@@H]1CNC(=O)N1)CCc1ccnn1C | 1,731,263,036 | [C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=N][N][Ring1][Branch1][C] |