smiles
stringlengths 1
97
| selfies
stringlengths 3
508
| target
float64 -4.23
2.15
|
|---|---|---|
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C | [C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][N][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | -0.625688 |
CCCC1CCCC1 | [C][C][C][C][C][C][C][C][Ring1][Branch1] | -0.906325 |
C1CCCC1 | [C][C][C][C][C][Ring1][Branch1] | 0.109776 |
CCCCCC1CCCC1 | [C][C][C][C][C][C][C][C][C][C][Ring1][Branch1] | -1.554694 |
CC1CCCC1 | [C][C][C][C][C][C][Ring1][Branch1] | -0.20957 |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | -1.680497 |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | -1.680497 |
O=C1NC(=O)c2ccccc21 | [O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0.124291 |
CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | -0.233763 |
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | -0.886971 |
O=C(Nc1ccccc1)c1ccccc1I | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I] | -0.649881 |
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][O] | -0.446661 |
O=C(Nc1ccccc1)c1ccccc1O | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | -0.349889 |
CCN1c2cc(Cl)ccc2NC(=O)c2cccnc21 | [C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P] | -1.206317 |
CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21 | [C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | -1.106158 |
CCN1c2ccccc2N(C)C(=O)c2cccnc21 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P] | -0.221183 |
CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21 | [C][C][N][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | -0.969711 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O] | 0.714597 |
Cn1cnc2c1c(=O)[nH]c(=O)n2C | [C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | 0.166387 |
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][N][Branch1][C][C][C][Ring1][S][=O] | 1.304904 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O] | 0.9633 |
OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | [O][C][C][=C][C][C][Ring1][Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl] | -1.254703 |
ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][=C][C][Ring1][Branch1][C][Ring1][O][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][Cl] | -1.341797 |
ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][=C][C][Ring1][=Branch1][C][Ring1][N][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][Cl] | -1.669369 |
Cc1c[nH]c(=O)nc1N | [C][C][=C][NH1][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N] | 0.681695 |
Nc1cc[nH]c(=O)n1 | [N][C][C][=C][NH1][C][=Branch1][C][=O][N][=Ring1][#Branch1] | 0.828304 |
Nc1nc(=O)[nH]cc1F | [N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][F] | 0.91685 |
Cc1c(N)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C] | 1.085232 |
Cc1cc(=O)n(-c2ccccc2)n1C | [C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C] | 1.733118 |
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C] | 1.211035 |
O=[N+]([O-])c1ccc(C=NO)o1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][C][=N][O][O][Ring1][Branch2] | 0.327511 |
O=Cc1ccco1 | [O][=C][C][=C][C][=C][O][Ring1][Branch1] | 1.338774 |
c1ccoc1 | [C][C][=C][O][C][=Ring1][Branch1] | 0.990396 |
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | [C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | -0.456338 |
CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | [C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | -0.195055 |
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O | [C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | -0.417629 |
C1CCOC1 | [C][C][C][O][C][Ring1][Branch1] | 1.62425 |
CC1CCCO1 | [C][C][C][C][C][O][Ring1][Branch1] | 1.440384 |
OCC1OC(O)(CO)C(O)C1O | [O][C][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O] | 1.696828 |
CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C | [C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C] | -0.267633 |
CNC(=O)Oc1cccc2c1OC(C)(C)C2 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] | 0.032358 |
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C] | -0.891809 |
OC1CCCCCCC1 | [O][C][C][C][C][C][C][C][C][Ring1][Branch2] | 0.762983 |
C1CCCCCCC1 | [C][C][C][C][C][C][C][C][Ring1][Branch2] | -0.620849 |
CN(C)C(=O)NC1CCCCCCC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2] | 0.313963 |
Cc1ccc2c(ccc3ccccc32)c1 | [C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][=C] | -1.438568 |
c1ccc2c(c1)ccc1ccccc12 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | -1.157931 |
Cc1cccc2c1ccc1ccccc12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | -1.443407 |
c1ccc(CCc2ccccc2)cc1 | [C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | -0.848262 |
CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1 | [C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | -0.756329 |
OC(c1ccccc1)C(O)c1ccccc1 | [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.453314 |
CC1=CC(=O)CC(C)(C)C1 | [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | 0.87427 |
C=C(C)C1CC=C(C)C(=O)C1 | [C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] | 0.390413 |
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | 0.975881 |
C=C(C)C1CC=C(C)CC1 | [C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1] | -0.674074 |
C1=CCCCC1 | [C][=C][C][C][C][C][Ring1][=Branch1] | 0.133968 |
CC1=CCCCC1 | [C][C][=C][C][C][C][C][Ring1][=Branch1] | -0.195055 |
OC1COC(O)C(O)C1O | [O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | 1.575864 |
OCC1OC(O)C(O)C(O)C1O | [O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O] | 1.745214 |
C1CCOCC1 | [C][C][C][O][C][C][Ring1][=Branch1] | 1.372644 |
C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | [C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O] | 0.240901 |
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O] | 0.263642 |
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O] | 0.263642 |
Nc1cnn(-c2ccccc2)c(=O)c1Br | [N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Br] | -0.125863 |
CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl | [C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Cl] | -0.570528 |
Nc1cnn(-c2ccccc2)c(=O)c1Cl | [N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl] | -0.005383 |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | [C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O] | -1.046644 |
C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C | [C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring1][C] | -0.693428 |
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | [C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O] | -1.010355 |
c1ccc2scnc2c1 | [C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.661373 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | [C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N] | -0.456338 |
Sc1nc2ccccc2s1 | [S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | -0.151507 |
COc1ccc2ccc(=O)oc2c1CC=C(C)C | [C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][=C][Branch1][C][C][C] | -0.700202 |
CCOP(=S)(OCC)Oc1ccc2oc(=O)c(Cl)c(C)c2c1 | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N] | -1.216962 |
CCN1C(=O)c2ccccc2Oc2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | -0.393436 |
Cc1ccc2c(c1)C(=O)N(C)c1cc(N)ccc1O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#C] | -0.513433 |
c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2 | [C][=C][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][C] | -2.411122 |
Cc1ccc2c(ccc3c4c5c(cccc5cc32)CC4)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] | -2.444992 |
Cc1ncc([N+](=O)[O-])n1CCO | [C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O] | 0.796853 |
Cc1ncc([N+](=O)[O-])n1CCO | [C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O] | 0.777499 |
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O] | 0.114614 |
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][S][Ring1][N][=Branch1][C][=O][=O] | 0.090421 |
CC1=CC(=O)c2ccccc2C1=O | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | -0.078929 |
O=C(CC(Cl)Cl)NC1=C(Cl)C(=O)c2ccccc2C1=O | [O][=C][Branch1][#Branch1][C][C][Branch1][C][Cl][Cl][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | -1.046644 |
CCCCc1c(C)nc(NCC)[nH]c1=O | [C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][NH1][C][Ring1][#Branch2][=O] | -0.077961 |
O=c1ccnc(S)[nH]1 | [O][=C][C][=C][N][=C][Branch1][C][S][NH1][Ring1][#Branch1] | 0.287351 |
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | -0.496498 |
CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O | [C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | -1.438085 |
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O | [C][C][O][C][Branch2][#Branch1][#Branch1][O][C][C][Branch1][C][O][C][C][Branch2][=Branch1][=Branch1][O][C][C][Branch1][C][O][C][C][Branch2][Branch1][Branch1][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C][Ring2][Ring2][Ring1][C][O][C][Ring2][Ring2][N][C][C][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O] | -0.587463 |
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O | [C][C][O][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][C][O][C][C][Branch2][=Branch1][Ring1][O][C][C][Branch1][C][O][C][C][Branch2][Branch1][C][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][C][C][C][C][C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C][Ring2][Ring2][C][C][O][C][Ring2][Ring2][O][C][C][C][Branch1][C][O][C][Ring2][Branch1][Ring2][O] | -1.173898 |
Cc1c[nH]c2ccccc12 | [C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | 0.216224 |
c1ccc2[nH]ccc2c1 | [C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.651696 |
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21 | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -1.144867 |
O=c1[nH]c2cc(Cl)ccc2o1 | [O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | 0.017359 |
NC(=O)NC1NC(=O)NC1=O | [N][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O] | 0.612987 |
O=C1CNC(=O)N1 | [O][=C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1] | 1.193616 |
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | [C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O] | -0.117637 |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][=Branch1][C][=O][C][C][Ring1][P][Ring2][Ring1][Branch1][C] | -0.649881 |
c1ccc2nc3ccccc3cc2c1 | [C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C] | -0.388598 |
Nc1cccc2nc3ccccc3cc12 | [N][C][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][Ring1][#Branch2] | -0.654719 |