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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC(C)S(=O)(=O)C=O | CC#CC(C)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 160.194 | 38.5823 | 0.0032 | 3 | 0 | 18 | 51.21 | |
O=CCN1CCCNC1=S | O=CCN1CCCNC1=S | true | CCCC1CCCCC1C | S=C1NCCCN1 | 158.226 | 42.8547 | -0.2345 | 2 | 1 | 20 | 32.34 |
CC12OC3CC1C2S3(=O)=O | CC12OC3CC1C2S3(=O)=O | true | CC1(C)C2CC3C1C3(C)C2 | O=S1(=O)C2CC3C(O2)C31 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 43.37 |
CN1CC2=NC=CN2C1=S | CN1Cc2nccn2C1=S | false | CC1CC2CCCC2C1C | S=C1NCc2nccn21 | 153.21 | 41.69 | 0.4615 | 3 | 0 | 17 | 21.06 |
ON=C1NC=C2SC=CN12 | ON=c1[nH]cc2sccn12 | false | CCC1CCC2CCCC12 | N=c1[nH]cc2sccn12 | 155.182 | 36.9742 | 0.6188 | 4 | 2 | 15 | 52.79 |
CC1CCN(N)S(=O)(=O)C1 | CC1CCN(N)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCN1 | 164.23 | 38.4612 | -0.4683 | 3 | 1 | 22 | 63.4 |
CN(C(N)=S)C1(CO)CC1 | CN(C(N)=S)C1(CO)CC1 | true | CCC1(C(C)C(C)C)CC1 | C1CC1 | 160.242 | 43.5992 | -0.3133 | 2 | 2 | 22 | 49.49 |
NS(=O)(=O)C1=COC=CC1 | NS(=O)(=O)C1=COC=CC1 | true | CC(C)(C)C1CCCCC1 | C1=COC=CC1 | 161.182 | 36.0322 | 0.0503 | 3 | 1 | 17 | 69.39 |
CC(C1CN1)C1=NSC=N1 | CC(c1ncsn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CN2)ns1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 47.72 |
OCC(C=C)C1=NN=CS1 | C=CC(CO)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 156.21 | 39.9328 | 0.8 | 4 | 1 | 18 | 46.01 |
NC1=C(CC#N)SC=C1Cl | N#CCc1scc(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 172.64 | 43.0584 | 2.04978 | 3 | 1 | 15 | 49.81 |
CC1(CNS1(=O)=O)N=CN | CC1(N=CN)CNS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 38.0069 | -1.3774 | 3 | 2 | 19 | 84.55 |
C(C1COC1)C1=NC=NS1 | c1nsc(CC2COC2)n1 | false | C1CCC(CC2CCC2)C1 | c1nsc(CC2COC2)n1 | 156.21 | 37.922 | 0.727 | 4 | 0 | 18 | 35.01 |
ON1C=NC2(CC2)S1(=O)=O | O=S1(=O)N(O)C=NC12CC2 | false | CC1CCC2(CC2)C1(C)C | O=S1(=O)NC=NC12CC2 | 162.17 | 33.0023 | -0.4606 | 4 | 1 | 16 | 69.97 |
CCOC1=CN=CC=C1Cl | CCOc1cnccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.6 | 40.416 | 2.1337 | 2 | 0 | 18 | 22.12 |
CN1SC=NC1=NC(C)=O | CC(=O)N=c1ncsn1C | false | CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 157.198 | 37.329 | -0.0712 | 4 | 0 | 17 | 47.25 |
CC1C(C)N(C1C)C(N)=S | CC1C(C)N(C(N)=S)C1C | false | CC(C)C1C(C)C(C)C1C | C1CNC1 | 158.27 | 46.7124 | 0.9587 | 1 | 1 | 24 | 29.26 |
CC1CC(C)NS(=O)(=O)N1 | CC1CC(C)NS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)NCCCN1 | 164.23 | 38.7322 | -0.4089 | 2 | 2 | 22 | 58.2 |
C=C1CNNC(=O)S1(=O)=O | C=C1CNNC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1CNNC(=O)S1(=O)=O | 162.17 | 34.5942 | -0.8573 | 4 | 2 | 16 | 75.27 |
CC1=C(NC=O)OC=C1Cl | Cc1c(Cl)coc1NC=O | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.572 | 38.1417 | 1.80972 | 2 | 1 | 16 | 42.24 |
CN1SC(CC=O)=CC1=N | Cn1sc(CC=O)cc1=N | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 156.21 | 38.9127 | 0.30747 | 4 | 1 | 18 | 45.85 |
OC1=CC(Cl)=C(O1)C1CN1 | Oc1cc(Cl)c(C2CN2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(C2CN2)c1 | 159.572 | 36.1265 | 1.2829 | 3 | 2 | 16 | 55.31 |
CCC(=C)C(O)S(N)(=O)=O | C=C(CC)C(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.545 | -0.4405 | 3 | 2 | 21 | 80.39 | |
CC1=C(N)SC(N1)=NC=O | Cc1[nH]c(=NC=O)sc1N | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.4461 | 0.02392 | 3 | 2 | 17 | 71.24 |
CC(CC#C)OS(C)(=O)=O | C#CCC(C)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.21 | 38.8408 | 0.3744 | 3 | 0 | 20 | 43.37 | |
CNCC1CNC(=S)N1O | CNCC1CNC(=S)N1O | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 161.23 | 41.9409 | -0.8463 | 3 | 3 | 21 | 47.53 |
ClC1=CN=CN=C1N1CC1 | Clc1cncnc1N1CC1 | false | CC1CCCCC1C1CC1 | c1cc(N2CC2)ncn1 | 155.588 | 39.255 | 0.95 | 3 | 0 | 16 | 28.79 |
CN(C1CC1)S(=O)(=O)CO | CN(C1CC1)S(=O)(=O)CO | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 165.214 | 36.7906 | -0.6398 | 3 | 1 | 21 | 57.61 |
NC(=N)C1=C(O)C=C(N)S1 | N=C(N)c1sc(N)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.198 | 41.4123 | 0.31997 | 4 | 4 | 17 | 96.12 |
NC1=C(SN=C1C#N)C=C | C=Cc1snc(C#N)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 151.194 | 41.3324 | 1.23998 | 4 | 1 | 15 | 62.7 |
CNC1=CC=C(Cl)C=C1O | CNc1ccc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccccc1 | 157.6 | 42.6635 | 2.0873 | 2 | 2 | 18 | 32.26 |
O=S1(=O)CC2NC3CC3C12 | O=S1(=O)CC2NC3CC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)CC2NC3CC3C21 | 159.21 | 36.3935 | -0.8563 | 3 | 1 | 19 | 46.17 |
CC(C#N)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)C#N | false | CCCC(C)(C)C(C)CC | 157.194 | 37.6948 | -0.05352 | 3 | 0 | 17 | 57.93 | |
CCC=CS(=O)(=O)C1CC1 | CCC=CS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
NC(=N)S(=O)(=O)C1CCC1 | N=C(N)S(=O)(=O)C1CCC1 | false | CC(C)C(C)(C)C1CCC1 | C1CCC1 | 162.214 | 38.4729 | -0.15283 | 3 | 2 | 20 | 84.01 |
CCC1=C(Cl)C(O)=C(C)S1 | CCc1sc(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 176.668 | 45.1088 | 2.97792 | 2 | 1 | 19 | 20.23 |
NCC1=C(O)SC=C1C=C | C=Cc1csc(O)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 43.9662 | 1.5554 | 3 | 2 | 19 | 46.25 |
CC12CNC(=S)N1C2C=C | C=CC1N2C(=S)NCC12C | false | CCC1C2C(C)CCC12C | S=C1NCC2CN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
CC1CC2CS(=O)(=O)C2N1 | CC1CC2CS(=O)(=O)C2N1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)CC2CCNC21 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
O=S1(=O)CC2(CCC2)ON1 | O=S1(=O)CC2(CCC2)ON1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CC2(CCC2)ON1 | 163.198 | 34.5895 | -0.2263 | 3 | 1 | 19 | 55.4 |
CC(C)S(=O)(=O)NN1CC1 | CC(C)S(=O)(=O)NN1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.18 |
C=C1CS(=O)(=O)NCC1=O | C=C1CS(=O)(=O)NCC1=O | true | CC1CCC(C)(C)CC1C | C=C1CS(=O)(=O)NCC1=O | 161.182 | 35.9365 | -0.9553 | 3 | 1 | 17 | 63.24 |
CC1(C)C2N1C(=S)NC2=N | CC1(C)C2C(=N)NC(=S)N21 | false | CC1CC(C)C2C1C2(C)C | N=C1NC(=S)N2CC12 | 155.226 | 43.1664 | 0.31457 | 2 | 2 | 19 | 38.89 |
CC=C(C1CO1)S(O)(=O)=O | CC=C(C1CO1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CO1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 66.9 |
COC1CN(C=C)S1(=O)=O | C=CN1CC(OC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 163.198 | 36.6198 | -0.2522 | 3 | 0 | 19 | 46.61 |
CCC1=CC(=NS1)C(C)=C | C=C(C)c1cc(CC)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
N=C1NSC(CC2CO2)=N1 | N=c1nc(CC2CO2)s[nH]1 | false | CC1CCC(CC2CC2)C1 | N=c1nc(CC2CO2)s[nH]1 | 157.198 | 35.7634 | -0.10803 | 4 | 2 | 17 | 65.06 |
OCC(=C)N1SC=CC1=N | C=C(CO)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 156.21 | 40.5795 | 0.49207 | 4 | 2 | 18 | 49.01 |
CCN1C(C)CCNC1=S | CCN1C(=S)NCCC1C | false | CCC1C(C)CCCC1C | S=C1NCCCN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
CC1=CC(=O)C=CC=C1Cl | Cc1cc(=O)cccc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccccc1 | 154.596 | 42.459 | 2.00862 | 1 | 0 | 17 | 17.07 |
CCC(C)CNS(N)(=O)=O | CCC(C)CNS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.246 | 40.5649 | -0.1744 | 2 | 2 | 24 | 72.19 | |
CCC1C2COS(=O)(=O)N12 | CCC1C2COS(=O)(=O)N12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CN21 | 163.198 | 34.5778 | -0.2758 | 3 | 0 | 19 | 46.38 |
OC1=CN=CC2=C1C=CS2 | Oc1cncc2sccc12 | false | CC1CCCC2CCCC12 | c1cc2ccsc2cn1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CN1OC2=C(C=CS2)N=C1 | CN1C=Nc2ccsc2O1 | false | CC1CCC2CCCC2C1 | C1=Nc2ccsc2ON1 | 154.194 | 40.862 | 1.6471 | 4 | 0 | 16 | 24.83 |
CC1=NC2=C(C=NS2)C1=O | CC1=Nc2sncc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Nc2sncc21 | 152.178 | 39.2135 | 1.4318 | 4 | 0 | 14 | 42.32 |
CCC1CCC1S(N)(=O)=O | CCC1CCC1S(N)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CCC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CC1=CC(=N)N2SC=CN12 | Cc1cc(=N)n2sccn12 | false | CC1CC(C)C2CCCC12 | N=c1ccn2ccsn12 | 153.21 | 39.3147 | 0.88819 | 4 | 1 | 17 | 32.67 |
CC1NC1C1=C(O)SC=N1 | CC1NC1c1ncsc1O | false | CC1CCCC1C1CC1C | c1nc(C2CN2)cs1 | 156.21 | 39.1175 | 0.8815 | 4 | 2 | 18 | 55.06 |
N=C1SC=C2COCCN12 | N=c1scc2n1CCOC2 | false | CC1CCC2CCCCC12 | N=c1scc2n1CCOC2 | 156.21 | 37.8197 | 0.55927 | 4 | 1 | 18 | 38.01 |
ON=C1SC=CN1CC#C | C#CCn1ccsc1=NO | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 154.194 | 38.4915 | 0.4727 | 4 | 1 | 16 | 37.52 |
CC1CC2=C(SN=N2)C=C1 | CC1C=Cc2snnc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2snnc2CC1 | 152.222 | 41.811 | 1.7435 | 3 | 0 | 18 | 25.78 |
CC1=C2C=CSN2C(=N)O1 | Cc1oc(=N)n2sccc12 | false | CC1CC(C)C2CCCC12 | N=c1occ2ccsn12 | 154.194 | 38.1317 | 1.38169 | 4 | 1 | 16 | 41.4 |
S1N=CC=C1N1C=CC=C1 | c1ccn(-c2ccns2)c1 | false | C1CCC(C2CCCC2)C1 | c1ccn(-c2ccns2)c1 | 150.206 | 41.441 | 1.9338 | 3 | 0 | 16 | 17.82 |
CCC(C)S(=O)(=O)C(C)O | CCC(C)S(=O)(=O)C(C)O | true | CCC(C)C(C)(C)C(C)C | 166.242 | 40.3536 | 0.538 | 3 | 1 | 24 | 54.37 | |
C=C1OS(=O)(=O)C=NC1=N | C=C1OS(=O)(=O)C=NC1=N | true | CC1CCC(C)(C)CC1C | C=C1OS(=O)(=O)C=NC1=N | 160.154 | 35.3635 | -0.13433 | 4 | 1 | 14 | 79.58 |
CC1=C(CO)C(C)=C(O)S1 | Cc1sc(O)c(C)c1CO | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.222 | 41.3806 | 1.56284 | 3 | 2 | 20 | 40.46 |
NC(=N)S(=O)(=O)C#CCO | N=C(N)S(=O)(=O)C#CCO | false | CCCCC(C)(C)C(C)C | 162.17 | 35.6957 | -1.75213 | 4 | 3 | 16 | 104.24 | |
O=S1(=O)C=NC2=CN=CN12 | O=S1(=O)C=Nc2cncn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2cncn21 | 157.154 | 34.6968 | -0.2656 | 5 | 0 | 13 | 64.32 |
OC1CNC(=S)N(C1)C=N | N=CN1CC(O)CNC1=S | false | CCC1CC(C)CCC1C | S=C1NCCCN1 | 159.214 | 42.0972 | -0.85553 | 3 | 3 | 19 | 59.35 |
CC(N1CC1)C1=CN=NS1 | CC(c1cnns1)N1CC1 | false | CC(C1CCCC1)C1CC1 | c1nnsc1CN1CC1 | 155.226 | 39.897 | 0.9147 | 4 | 0 | 19 | 28.79 |
CNC1CC=CNS1(=O)=O | CNC1CC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=CN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
NC(=S)N1C=COC2CC12 | NC(=S)N1C=COC2CC21 | false | CC(C)C1CCCC2CC21 | C1=COC2CC2N1 | 156.21 | 41.0424 | 0.1743 | 2 | 1 | 18 | 38.49 |
COC1=NC=C(S1)C=CC | CC=Cc1cnc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
NC(=O)C1=C(N)C=C(N)S1 | NC(=O)c1sc(N)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.198 | 41.6617 | 0.0114 | 4 | 3 | 17 | 95.13 |
C1NC1C=CC1=CSC=N1 | C(=CC1CN1)c1cscn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CN1)c1cscn1 | 152.222 | 42.9387 | 1.1281 | 3 | 1 | 18 | 34.83 |
CCC1=CS(=O)(=O)N2CC12 | CCC1=CS(=O)(=O)N2CC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.15 |
C=CS(=O)(=O)OC=CC=O | C=CS(=O)(=O)OC=CC=O | true | CCCCCC(C)(C)CC | 162.166 | 35.4058 | 0.1889 | 4 | 0 | 16 | 60.44 | |
NCC1OC2=C(O1)C=CS2 | NCC1Oc2ccsc2O1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)OCO2 | 157.194 | 38.4174 | 0.8041 | 4 | 1 | 17 | 44.48 |
ONC(=S)N1CC(=C)C=N1 | C=C1C=NN(C(=S)NO)C1 | false | CCC(C)C1CCC(C)C1 | C=C1C=NNC1 | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
NC(=S)N1CCC(=N1)C#N | N#CC1=NN(C(N)=S)CC1 | false | CCC1CCC(C(C)C)C1 | C1=NNCC1 | 154.198 | 41.1564 | -0.18472 | 3 | 1 | 16 | 65.41 |
NC1=C2C=CN=NC2=CS1 | Nc1scc2nnccc12 | false | CC1CCC2CCCCC12 | c1cc2cscc2nn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
NC=C1OCCCS1(=O)=O | NC=C1OCCCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1OCCCS1(=O)=O | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CC(NC(N)=S)=NCC=C | C=CCN=C(C)NC(N)=S | false | CCCCC(C)CC(C)C | 157.242 | 48.0941 | 0.424 | 2 | 2 | 21 | 50.41 | |
CN(C)C(=N)CS(N)(=O)=O | CN(C)C(=N)CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 165.218 | 39.3879 | -1.18623 | 3 | 2 | 21 | 87.25 | |
CC1=NSC(C(N)=N)=C1O | Cc1nsc(C(=N)N)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.198 | 39.5319 | 0.44119 | 4 | 3 | 17 | 82.99 |
CC1=C2SC=C(N)C2=CS1 | Cc1scc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2s1 | 169.274 | 48.8514 | 2.85342 | 3 | 1 | 17 | 26.02 |
CC1N=C(C)NOS1(=O)=O | CC1=NC(C)S(=O)(=O)ON1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CN=CNO1 | 164.186 | 35.7115 | -0.3846 | 5 | 1 | 18 | 67.76 |
NCC(=C)C1=CSC=C1N | C=C(CN)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.238 | 46.8198 | 1.3022 | 3 | 2 | 20 | 52.04 |
O=C1C2CC2C2=CSC=C12 | O=C1c2cscc2C2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2cscc2C2CC12 | 150.202 | 39.4975 | 2.0479 | 2 | 0 | 16 | 17.07 |
CC1=CCNC2=C1N=CS2 | CC1=CCNc2scnc21 | false | CC1CCCC2CCCC12 | C1=Cc2ncsc2NC1 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
S=C1NCCC2OC2CN1 | S=C1NCCC2OC2CN1 | true | CC1CCCC2CC2CC1 | S=C1NCCC2OC2CN1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 36.59 |
COC12CC(OC1)S2(=O)=O | COC12COC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2COC1C2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
O=S1(=O)CCN2C=NC=C12 | O=S1(=O)CCn2cncc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCn2cncc21 | 158.182 | 34.2798 | -0.3296 | 4 | 0 | 16 | 51.96 |
O=S1(=O)CNCCC11CC1 | O=S1(=O)CNCCC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CNCCC12CC2 | 161.226 | 38.3715 | -0.1154 | 3 | 1 | 21 | 46.17 |
CC1(C)CC2=CSC(=N)N12 | CC1(C)Cc2csc(=N)n21 | false | CC1CCC2CC(C)(C)C12 | N=c1scc2n1CC2 | 154.238 | 41.1897 | 1.32027 | 3 | 1 | 20 | 28.78 |
O=S1(=O)C2CC3CC3C1N2 | O=S1(=O)C2CC3CC3C1N2 | true | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CC3CC3C1N2 | 159.21 | 35.8455 | -0.3036 | 3 | 1 | 19 | 46.17 |
CC1(C)CC(C1)S(N)(=O)=O | CC1(C)CC(S(N)(=O)=O)C1 | false | CC1(C)CC(C(C)(C)C)C1 | C1CCC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CC(O)C(=C)C1=NC=NS1 | C=C(c1ncns1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 156.21 | 40.6238 | 0.9321 | 4 | 1 | 18 | 46.01 |
NC1=CSC2=C1N1CC1C2 | Nc1csc2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1CN21 | 152.222 | 43.5694 | 1.075 | 3 | 1 | 18 | 29.03 |
CON1C=C(C)C(Cl)=C1C | COn1cc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.42 | 1.81674 | 2 | 0 | 20 | 14.16 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.