smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC1C1=C(C)SC=C1 | Cc1sccc1C1CC1C | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 152.262 | 45.578 | 3.17992 | 1 | 0 | 22 | 0 |
NS(=O)(=O)CN(C=C)C=O | C=CN(C=O)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 36.0742 | -1.1657 | 3 | 1 | 18 | 80.47 | |
ClC1=CSC(C=CC#N)=C1 | N#CC=Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 169.636 | 43.976 | 2.93828 | 2 | 0 | 14 | 23.79 |
CC1CC2=CSC(C)=C2C1 | Cc1scc2c1CC(C)C2 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCC2 | 152.262 | 45.628 | 2.79122 | 1 | 0 | 22 | 0 |
CN1SC(NC=O)=CC1=N | Cn1sc(NC=O)cc1=N | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 157.198 | 38.8314 | 0.13437 | 4 | 2 | 17 | 57.88 |
O=CN1CC2=C(N1)C=CS2 | O=CN1Cc2sccc2N1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNN2 | 154.194 | 39.5487 | 1.047 | 3 | 1 | 16 | 32.34 |
O=S1(=O)CCOC(=C1)C#C | C#CC1=CS(=O)(=O)CCO1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=COCC1 | 158.178 | 36.6548 | -0.094 | 3 | 0 | 16 | 43.37 |
CN(C)C1=C(N)SC=C1N | CN(C)c1c(N)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.242 | 47.4708 | 0.9785 | 4 | 2 | 21 | 55.28 |
ClC1=C(CC2CO2)OC=C1 | Clc1ccoc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1coc(CC2CO2)c1 | 158.584 | 37.162 | 1.8743 | 2 | 0 | 17 | 25.67 |
CC1=CSC(C#N)=C1CO | Cc1csc(C#N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 39.6938 | 1.4205 | 3 | 1 | 17 | 44.02 |
CC1C(CN1C(N)=S)C=C | C=CC1CN(C(N)=S)C1C | false | CCC1CC(C(C)C)C1C | C1CNC1 | 156.254 | 46.6404 | 0.7363 | 1 | 1 | 22 | 29.26 |
S=C1NOCC2(CN12)C#C | C#CC12CONC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NOCC2CN12 | 154.194 | 39.9557 | -0.5063 | 2 | 1 | 16 | 24.27 |
O=S1(=O)CCC(CC#C)N1 | C#CCC1CCS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 159.21 | 38.7775 | -0.2986 | 2 | 1 | 19 | 46.17 |
CN1CCC(C1)NC(N)=S | CN1CCC(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1CCNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
NC1=C(C=CS1)C1COC1 | Nc1sccc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)cs1 | 155.222 | 42.2914 | 1.4441 | 3 | 1 | 19 | 35.25 |
NC1=CSC2=C1OCOC2 | Nc1csc2c1OCOC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)COCO2 | 157.194 | 39.0154 | 1.1968 | 4 | 1 | 17 | 44.48 |
O=S1(=O)CC2COCCC12 | O=S1(=O)CC2COCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2COCCC21 | 162.21 | 36.5008 | -0.1801 | 3 | 0 | 20 | 43.37 |
ClC1=CSC(C#C)=C1C=C | C#Cc1scc(Cl)c1C=C | false | CCC1CCC(C)C1CC | c1ccsc1 | 168.648 | 47.355 | 3.0258 | 1 | 0 | 15 | 0 |
O=S1(=O)NC2C3CC1OC23 | O=S1(=O)NC2C3CC1OC32 | false | CC1(C)CC2C3CC1CC32 | O=S1(=O)NC2C3CC1OC32 | 161.182 | 32.6115 | -0.9672 | 3 | 1 | 17 | 55.4 |
CC1=CN=C(S1)C(=C)CO | C=C(CO)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
CC(C)C(N)C1=CSN=C1 | CC(C)C(N)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.254 | 43.8804 | 1.7989 | 3 | 1 | 22 | 38.91 |
CN1SC2=C(OC=C2)C1=O | Cn1sc2ccoc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]sc2ccoc12 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
NS(=O)(=O)C=CCC1CO1 | NS(=O)(=O)C=CCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 72.69 |
CC1(C)C(OS1(=O)=O)C#C | C#CC1OS(=O)(=O)C1(C)C | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCO1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 43.37 |
CCC1=C(SC(C)=N1)C#C | C#Cc1sc(C)nc1CC | false | CCC1CC(C)CC1CC | c1cscn1 | 151.234 | 44.164 | 1.99522 | 2 | 0 | 19 | 12.89 |
CC=CC1=C(O)C(=O)NS1 | CC=Cc1s[nH]c(=O)c1O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
CC(CO)C1=C(C)C=CS1 | Cc1ccsc1C(C)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.25 | 44.5568 | 2.15232 | 2 | 1 | 22 | 20.23 |
N=C1SC=NN1C=CC#N | N#CC=Cn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 152.182 | 36.9017 | 0.41835 | 5 | 1 | 14 | 65.46 |
CN(CC(O)C#C)C(N)=S | C#CC(O)CN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 158.226 | 44.2552 | -0.8441 | 2 | 2 | 20 | 49.49 | |
CC1=C(Cl)C=CN(N)C1=N | Cc1c(Cl)ccn(N)c1=N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 157.604 | 40.1841 | 0.64319 | 3 | 2 | 18 | 54.8 |
CC(=O)OCC1=CSC=C1 | CC(=O)OCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.206 | 39.789 | 1.8112 | 3 | 0 | 18 | 26.3 |
CC1=CC2=C(S1)C=CC2N | Cc1cc2c(s1)C=CC2N | false | CC1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 151.234 | 45.0184 | 2.08312 | 2 | 1 | 19 | 26.02 |
O=S1(=O)CC(CC#N)=CN1 | N#CCC1=CNS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 158.182 | 35.2355 | -0.28302 | 3 | 1 | 16 | 69.96 |
C1C2ON=C3C=NSN3C12 | C1=NSN2C1=NOC1CC12 | false | C1CC2CCC3CC3C2C1 | C1=NSN2C1=NOC1CC12 | 155.182 | 38.635 | 0.4206 | 5 | 0 | 15 | 37.19 |
CC(=C)OC1=NC(C)=NS1 | C=C(C)Oc1nc(C)ns1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 156.21 | 40.088 | 1.75892 | 4 | 0 | 18 | 35.01 |
C=C1OCC=CCS1(=O)=O | C=C1OCC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OCC=CCS1(=O)=O | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CNC(=S)N1CCOC=N1 | CNC(=S)N1CCOC=N1 | true | CCC(C)C1CCCCC1 | C1=NNCCO1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
CC1=CC2=NNC(=S)N2O1 | Cc1cc2n[nH]c(=S)n2o1 | false | CC1CC2CCC(C)C2C1 | S=c1[nH]nc2ccon12 | 155.182 | 37.3797 | 1.29331 | 4 | 1 | 15 | 46.23 |
CC=CS(=O)(=O)CCCO | CC=CS(=O)(=O)CCCO | true | CCCCC(C)(C)CCC | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
CNC1=CSN=C1CCN | CNc1csnc1CCN | false | CCCC1CCCC1CC | c1cnsc1 | 157.242 | 44.4191 | 0.686 | 4 | 2 | 21 | 50.94 |
CON=C(C)C1=NN=CS1 | CON=C(C)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 157.198 | 39.129 | 0.9085 | 5 | 0 | 17 | 47.37 |
CNN(C(N)=S)C(=C)C#N | C=C(C#N)N(NC)C(N)=S | false | CCC(C)C(CC)C(C)C | 156.214 | 42.4371 | -0.29632 | 3 | 2 | 18 | 65.08 | |
CCC1OC1C1=CN=CS1 | CCC1OC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CO2)s1 | 155.222 | 40.019 | 1.993 | 3 | 0 | 19 | 25.42 |
CC1=CN(N)C(=O)C=C1Cl | Cc1cn(N)c(=O)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1cccc[nH]1 | 158.588 | 40.5994 | 0.52392 | 3 | 1 | 17 | 48.02 |
O=S1(=O)OC2CCCC2O1 | O=S1(=O)OC2CCCC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)OC2CCCC2O1 | 164.182 | 32.5168 | 0.1991 | 4 | 0 | 18 | 52.6 |
CC1CNS(=O)(=O)C1(C)N | CC1CNS(=O)(=O)C1(C)N | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.6789 | -0.7696 | 3 | 2 | 22 | 72.19 |
CNC1=NSC(N)=C1C=C | C=Cc1c(NC)nsc1N | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.226 | 46.1641 | 1.41 | 4 | 2 | 19 | 50.94 |
COC1=CSN=C1C=NN | COc1csnc1C=NN | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
CC(CN)OCS(N)(=O)=O | CC(CN)OCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 168.218 | 37.5756 | -1.4038 | 4 | 2 | 22 | 95.41 | |
COC1=NS(=O)(=O)C2CN12 | COC1=NS(=O)(=O)C2CN12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)N=CN2CC21 | 162.17 | 33.8578 | -1.0261 | 4 | 0 | 16 | 58.74 |
CN=C(NC=C)S(O)(=O)=O | C=CNC(=NC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.186 | 38.2403 | -0.4069 | 3 | 2 | 18 | 78.76 | |
CC1=C(C(Cl)=CN1)[N+]([O-])=O | Cc1[nH]cc(Cl)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 160.56 | 37.1941 | 1.88472 | 2 | 1 | 15 | 58.93 |
NC(=S)NC1=CC=CC1=C | C=C1C=CC=C1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1C=CC=C1 | 152.222 | 46.2841 | 0.8295 | 1 | 2 | 18 | 38.05 |
CC(CC#C)ONC(N)=S | C#CCC(C)ONC(N)=S | false | CCCC(C)CCC(C)C | 158.226 | 43.9181 | 0.163 | 2 | 2 | 20 | 47.28 | |
NN=C1CS(=O)(=O)N2CC12 | NN=C1CS(=O)(=O)N2CC12 | true | CCC1CC(C)(C)C2CC12 | N=C1CS(=O)(=O)N2CC12 | 161.186 | 35.9032 | -1.6713 | 4 | 1 | 17 | 75.53 |
ONC(=S)NCCCC=C | C=CCCCNC(=S)NO | false | CCCCCCC(C)CC | 160.242 | 44.9539 | 0.8059 | 2 | 3 | 22 | 44.29 | |
CNCC(C)S(=O)(=O)OC | CNCC(C)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 167.23 | 39.3175 | -0.4295 | 4 | 1 | 23 | 55.4 | |
CC1=NSC(C=C)=C1C=C | C=Cc1snc(C)c1C=C | false | CCC1CCC(C)C1CC | c1cnsc1 | 151.234 | 47.033 | 2.73752 | 2 | 0 | 19 | 12.89 |
CC(C)C1=C(C)C(Cl)=CN1 | Cc1c(Cl)c[nH]c1C(C)C | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 157.644 | 44.6287 | 3.09992 | 0 | 1 | 22 | 15.79 |
CN1C=NC=C1S(N)(=O)=O | Cn1cncc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 161.186 | 34.5812 | -0.9325 | 4 | 1 | 17 | 77.98 |
CNN=C1OC(N)=C(C)S1 | CNN=c1oc(N)c(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1occs1 | 159.214 | 40.3571 | 0.26682 | 5 | 2 | 19 | 63.55 |
CC=C(C)C1=NSN=C1N | CC=C(C)c1nsnc1N | false | CCC(C)C1CCCC1C | c1cnsn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
COS(=O)(=O)OC=C(C)C | COS(=O)(=O)OC=C(C)C | true | CCC(C)(C)CCC(C)C | 166.198 | 36.4448 | 0.8179 | 4 | 0 | 20 | 52.6 | |
C#CC1=CCC2=C1SN=N2 | C#CC1=CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 148.19 | 40.423 | 1.1108 | 3 | 0 | 14 | 25.78 |
CC1CC2=CSC=C2C1C | CC1Cc2cscc2C1C | false | CC1CC2CCCC2C1C | c1scc2c1CCC2 | 152.262 | 45.602 | 3.0438 | 1 | 0 | 22 | 0 |
CC(=COC=O)S(C)(=O)=O | CC(=COC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CC1=CC2=C(S1)C(C)=CO2 | Cc1cc2occ(C)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
CNC1=C(C#N)C(Cl)=CN1 | CNc1[nH]cc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 155.588 | 40.0644 | 1.58148 | 2 | 2 | 16 | 51.61 |
CC(=O)N1C(=N)CNC1=S | CC(=O)N1C(=N)CNC1=S | true | CC(C)C1C(C)CCC1C | N=C1CNC(=S)N1 | 157.198 | 40.8474 | -0.29973 | 3 | 2 | 17 | 56.19 |
NC1CC2NC(=S)NCC12 | NC1CC2NC(=S)NCC12 | true | CC1CCC2C(C)CC2C1 | S=C1NCC2CCC2N1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 50.08 |
NC1C2CNS(=O)(=O)C1O2 | NC1C2CNS(=O)(=O)C1O2 | true | CC1C2CCC(C)(C)C1C2 | O=S1(=O)NCC2CC1O2 | 164.186 | 33.5589 | -2.0284 | 4 | 2 | 18 | 81.42 |
O=CN1SC2=NC=NC2=C1 | O=Cn1cc2ncnc-2s1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]sc-2n1 | 153.166 | 36.6695 | 0.4827 | 5 | 0 | 13 | 47.78 |
C=CC1CC=CS(=O)(=O)O1 | C=CC1CC=CS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CCC#CC1=CC=C(O)S1 | CCC#Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.1528 | 2.2152 | 2 | 1 | 18 | 20.23 |
CC1CN(C(C)=C)C(=S)N1 | C=C(C)N1CC(C)NC1=S | false | CC1CC(C)C(C(C)C)C1 | S=C1NCCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
C=C1CCONC(=S)NC1 | C=C1CCONC(=S)NC1 | true | CC1CCCCC(C)CC1 | C=C1CCONC(=S)NC1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
OC1=CC2=C(CC1)SC=C2 | OC1=Cc2ccsc2CC1 | false | CC1CCC2CCCC2C1 | C1=Cc2ccsc2CC1 | 152.218 | 43.2458 | 2.5932 | 2 | 1 | 18 | 20.23 |
CC(C=O)C1=CC(N)=CS1 | CC(C=O)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 43.2104 | 1.6327 | 3 | 1 | 19 | 43.09 |
O=CCC1=CC(=NS1)C#C | C#Cc1cc(CC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.19 | 39.817 | 0.8658 | 3 | 0 | 15 | 29.96 |
ClC1=CSN=C1C=CC#N | N#CC=Cc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 170.624 | 41.771 | 2.33328 | 3 | 0 | 13 | 36.68 |
CS(=O)(=O)C1CC1NN=C | C=NNC1CC1S(C)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CC1 | 162.214 | 39.7215 | -0.6229 | 4 | 1 | 20 | 58.53 |
CC=CN(O)C(=S)NC=C | C=CNC(=S)N(O)C=CC | false | CCCC(C)C(C)CCC | 158.226 | 44.3702 | 1.2292 | 2 | 2 | 20 | 35.5 | |
C=C1COC2=NC(=N)SN12 | C=C1COc2nc(=N)sn21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2nc(=N)sn21 | 155.182 | 36.7837 | 0.28717 | 5 | 1 | 15 | 50.9 |
CN1C(C=C)=CC(Cl)=C1O | C=Cc1cc(Cl)c(O)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 42.1788 | 2.0271 | 2 | 1 | 18 | 25.16 |
CC1=CSC2=C1N1CC2C1 | Cc1csc2c1N1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c(s1)C1CN2C1 | 151.234 | 44.01 | 1.97372 | 2 | 0 | 19 | 3.24 |
O=C1OC2CC1S(=O)(=O)C2 | O=C1OC2CC1S(=O)(=O)C2 | true | CC1CC2CC1C(C)(C)C2 | O=C1OC2CC1S(=O)(=O)C2 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CC1=NN=CC2=CSC=C12 | Cc1nncc2cscc12 | false | CC1CCCC2CCCC12 | c1nncc2cscc12 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
NC1=NN2C(=O)CC2=C1Cl | Nc1nn2c(c1Cl)CC2=O | false | CC1CC2C(C)CC2C1C | O=C1Cc2ccnn21 | 157.56 | 35.9799 | 0.315 | 4 | 1 | 14 | 60.91 |
COC1=CC2=C(SC=C2)S1 | COc1cc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2s1 | 170.258 | 46.254 | 2.9714 | 3 | 0 | 16 | 9.23 |
CN=CNC1=CC(=O)NS1 | CN=CNc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 157.198 | 42.9784 | 0.5064 | 3 | 2 | 17 | 57.25 |
CC1=C(O)SC(=C1)C1CO1 | Cc1cc(C2CO2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)c1 | 156.206 | 39.4138 | 1.83342 | 3 | 1 | 18 | 32.76 |
OCCS(=O)(=O)C1(O)CC1 | O=S(=O)(CCO)C1(O)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 166.198 | 35.0564 | -1.1241 | 4 | 2 | 20 | 74.6 |
CCC1=C(CC)C(Cl)=CO1 | CCc1occ(Cl)c1CC | false | CCC1CCC(C)C1CC | c1ccoc1 | 158.628 | 42.474 | 3.0578 | 1 | 0 | 21 | 13.14 |
CC1CC2=C(N1)NC(=O)S2 | CC1Cc2sc(=O)[nH]c2N1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)CCN2 | 156.21 | 41.7284 | 0.7929 | 3 | 2 | 18 | 44.89 |
CC1=C(OC=N1)S(C)(=O)=O | Cc1ncoc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cocn1 | 161.182 | 34.3498 | 0.38652 | 4 | 0 | 17 | 60.17 |
OS(=O)(=O)C1=CC(=C)CO1 | C=C1C=C(S(=O)(=O)O)OC1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=COC1 | 162.166 | 34.7236 | 0.302 | 3 | 1 | 16 | 63.6 |
COC1=C(C)N(C)C(=O)S1 | COc1sc(=O)n(C)c1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 159.21 | 40.849 | 0.76382 | 4 | 0 | 19 | 31.23 |
OC12CC1S(=O)(=O)CCC2 | O=S1(=O)CCCC2(O)CC21 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)CCCC2CC21 | 162.21 | 36.3756 | -0.3016 | 3 | 1 | 20 | 54.37 |
C1NC2=C(N=CS2)C2NC12 | c1nc2c(s1)NCC1NC21 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)NCC1NC21 | 153.21 | 40.2684 | 0.5815 | 4 | 2 | 17 | 46.86 |
CCCN1OC=NNC1=S | CCCN1OC=NNC1=S | true | CCCC1CCCCC1C | S=C1NN=CON1 | 159.214 | 42.3077 | 0.4614 | 3 | 1 | 19 | 36.86 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.