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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C(SC=N1)C1CCN1 | Nc1ncsc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1ncc(C2CCN2)s1 | 155.226 | 41.8871 | 0.7597 | 4 | 2 | 19 | 50.94 |
CS(=O)(=O)C1=COC(N)=C1 | CS(=O)(=O)c1coc(N)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 161.182 | 36.2302 | 0.2653 | 4 | 1 | 17 | 73.3 |
COCS(=O)(=O)C=COC | COC=CS(=O)(=O)COC | false | CCCCC(C)(C)CCC | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
CC1C(C)N1NC(=S)NO | CC1C(C)N1NC(=S)NO | true | CCC(C)CC1C(C)C1C | C1CN1 | 161.23 | 41.4189 | -0.1527 | 3 | 3 | 21 | 47.3 |
CCCCC1=CC(Cl)=CN1 | CCCCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 157.644 | 44.4147 | 3.0107 | 0 | 1 | 22 | 15.79 |
NC1=C2C(Cl)=COC2=CS1 | Nc1scc2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2o1 | 173.624 | 43.5134 | 2.7299 | 3 | 1 | 14 | 39.16 |
CS(=O)(=O)C(=O)CC(N)=N | CS(=O)(=O)C(=O)CC(=N)N | false | CC(C)CC(C)C(C)(C)C | 164.186 | 36.3819 | -1.11633 | 4 | 2 | 18 | 101.08 | |
CC(C)(C)C1=C(O)C=CS1 | CC(C)(C)c1sccc1O | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 156.25 | 44.6838 | 2.7512 | 2 | 1 | 22 | 20.23 |
CC1=CC2=C(S1)C(O)=CO2 | Cc1cc2occ(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
CC(=C)C1=C(O)OC=C1Cl | C=C(C)c1c(Cl)coc1O | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 158.584 | 40.0908 | 2.6717 | 2 | 1 | 17 | 33.37 |
CC1=CC(=O)SN1C=NN | Cc1cc(=O)sn1C=NN | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.198 | 41.3934 | -0.03168 | 5 | 1 | 17 | 60.38 |
S=C1NC2C=CC(N1)C=C2 | S=C1NC2C=CC(C=C2)N1 | false | CC1CC2CCC(CC2)C1 | S=C1NC2C=CC(C=C2)N1 | 152.222 | 44.7254 | 0.3273 | 1 | 2 | 18 | 24.06 |
CCC1=C(SN=C1)C#CC | CC#Cc1sncc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
NCC1=CNS(=O)(=O)C1O | NCC1=CNS(=O)(=O)C1O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 164.186 | 35.1997 | -1.9196 | 4 | 3 | 18 | 92.42 |
COC1=CC=C(S1)C(C)N | COc1ccc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 43.4734 | 1.7764 | 3 | 1 | 21 | 35.25 |
C1NCC(=C1)C1=CC=CS1 | C1=C(c2cccs2)CNC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cccs2)CNC1 | 151.234 | 45.1657 | 1.7347 | 2 | 1 | 19 | 12.03 |
CCC=NN1N=CSC1=O | CCC=Nn1ncsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ncs1 | 157.198 | 40.555 | 0.5487 | 5 | 0 | 17 | 47.25 |
C1C2CC3=CSC=C3CC12 | c1scc2c1CC1CC1C2 | false | C1CC2CC3CC3CC2C1 | c1scc2c1CC1CC1C2 | 150.246 | 43.324 | 2.4828 | 1 | 0 | 20 | 0 |
COC(CO)C1=NC=CS1 | COC(CO)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 159.21 | 38.9498 | 0.8229 | 4 | 1 | 19 | 42.35 |
CCNCS(=O)(=O)N(C)O | CCNCS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 168.218 | 37.013 | -0.7958 | 4 | 2 | 22 | 69.64 | |
CN(C)S(=O)(=O)CCCN | CN(C)S(=O)(=O)CCCN | true | CCCCC(C)(C)C(C)C | 166.246 | 41.1452 | -0.7734 | 3 | 1 | 24 | 63.4 | |
OS(=O)(=O)C1(CC#N)CC1 | N#CCC1(S(=O)(=O)O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 161.182 | 33.7436 | 0.32048 | 3 | 1 | 17 | 78.16 |
NN=C1SN(C=C)C=C1O | C=Cn1cc(O)c(=NN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 157.198 | 40.1112 | 0.1301 | 5 | 2 | 17 | 63.54 |
CC1=CC(C)(O)S(=O)(=O)O1 | CC1=CC(C)(O)S(=O)(=O)O1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CC=CO1 | 164.182 | 34.3856 | -0.0413 | 4 | 1 | 18 | 63.6 |
CCC1=C(Cl)C(CO)=CO1 | CCc1occ(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 160.6 | 39.0188 | 1.9877 | 2 | 1 | 19 | 33.37 |
CC=CC=CS(=O)(=O)CO | CC=CC=CS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 162.21 | 39.9596 | 0.4408 | 3 | 1 | 20 | 54.37 | |
NCC1=C(SC=N1)C1CN1 | NCc1ncsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CN2)s1 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 60.85 |
CC1=CSC=C1C(=N)NN | Cc1cscc1C(=N)NN | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.226 | 43.2078 | 0.84519 | 3 | 3 | 19 | 61.9 |
CCC1CCOS(=O)(=O)C1 | CCC1CCOS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
NC1=NCS(=O)(=O)C1CO | NC1=NCS(=O)(=O)C1CO | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=NC1 | 164.186 | 36.283 | -1.9096 | 5 | 2 | 18 | 92.75 |
ClC1=CN(CC2CO2)N=C1 | Clc1cnn(CC2CO2)c1 | false | CC1CCC(CC2CC2)C1 | c1cnn(CC2CO2)c1 | 158.588 | 36.977 | 0.9353 | 3 | 0 | 17 | 30.35 |
CC1CC1C1=CSN=C1C | Cc1nscc1C1CC1C | false | CC1CCCC1C1CC1C | c1nscc1C1CC1 | 153.25 | 43.373 | 2.57492 | 2 | 0 | 21 | 12.89 |
CON=C1SNC(CN)=C1 | CON=c1cc(CN)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.1331 | -0.003 | 4 | 2 | 19 | 63.4 |
NC1=NSC(OCC#C)=N1 | C#CCOc1nc(N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 155.182 | 38.6494 | 0.1323 | 5 | 1 | 15 | 61.03 |
CC(C#CC=O)S(C)(=O)=O | CC(C#CC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 160.194 | 38.1458 | -0.3782 | 3 | 0 | 18 | 51.21 | |
NCCNC1=CNSC1=O | NCCNc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 159.214 | 42.4838 | -0.193 | 4 | 3 | 19 | 70.91 |
CCOC(C)CS(N)(=O)=O | CCOC(C)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 167.23 | 39.0622 | -0.3001 | 3 | 1 | 23 | 69.39 | |
CNN1CC(C#N)S1(=O)=O | CNN1CC(C#N)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 161.186 | 34.0865 | -1.34162 | 4 | 1 | 17 | 73.2 |
NC1=NC(=CS1)C#CC#N | N#CC#Cc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 149.178 | 39.0174 | 0.60038 | 4 | 1 | 13 | 62.7 |
CC1=C(C=O)S(=O)(=O)C=N1 | CC1=C(C=O)S(=O)(=O)C=N1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
CS(=O)(=O)N1C2CNCC12 | CS(=O)(=O)N1C2CNCC21 | false | CC(C)(C)C1C2CCCC21 | C1NCC2NC12 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.18 |
C(CC1=CSC=C1)C1CN1 | c1cc(CCC2CN2)cs1 | false | C1CCC(CCC2CC2)C1 | c1cc(CCC2CN2)cs1 | 153.25 | 44.4307 | 1.6525 | 2 | 1 | 21 | 21.94 |
C#CC1=C2SC=NN2C=N1 | C#Cc1ncn2ncsc12 | false | CCC1CCC2CCCC12 | c1nn2cncc2s1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
CN(N=C)S(=O)(=O)C1CO1 | C=NN(C)S(=O)(=O)C1CO1 | false | CCC(C)C(C)(C)C1CC1 | C1CO1 | 164.186 | 35.9718 | -0.7801 | 4 | 0 | 18 | 62.27 |
CC1=C(N)SC=C1CC=O | Cc1c(CC=O)csc1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 43.2364 | 1.38012 | 3 | 1 | 19 | 43.09 |
O=S1(=O)C=C2C=NOC2=N1 | O=S1(=O)C=c2cnoc2=N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=c2cnoc2=N1 | 158.138 | 30.6688 | -1.6244 | 4 | 0 | 12 | 72.53 |
NC1=C(SC=N1)C#CC=C | C=CC#Cc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 150.206 | 43.6014 | 1.2628 | 3 | 1 | 16 | 38.91 |
NCC(=C)C1=NNSC1=O | C=C(CN)c1n[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cn[nH]s1 | 157.198 | 40.8231 | -0.1967 | 4 | 2 | 17 | 71.77 |
OC1CC1C1CNS1(=O)=O | O=S1(=O)NCC1C1CC1O | false | CC1CC1C1CCC1(C)C | O=S1(=O)NCC1C1CC1 | 163.198 | 34.8243 | -1.3312 | 3 | 2 | 19 | 66.4 |
CC(O)C1(C)NCS1(=O)=O | CC(O)C1(C)NCS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)CNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
CN1C2C(N)C2NS1(=O)=O | CN1C2C(N)C2NS1(=O)=O | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)NC2CC2N1 | 163.202 | 35.3699 | -2.1557 | 3 | 2 | 19 | 75.43 |
S=C1NC2(CCC2)C2CN12 | S=C1NC2(CCC2)C2CN12 | true | CC1CC2(CCC2)C2CC12 | S=C1NC2(CCC2)C2CN12 | 154.238 | 42.8097 | 0.4814 | 1 | 1 | 20 | 15.04 |
NCCC1(CO1)S(N)(=O)=O | NCCC1(S(N)(=O)=O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 166.202 | 35.4616 | -1.6498 | 4 | 2 | 20 | 98.71 |
NC1=C(Cl)C2=C(O1)C=CS2 | Nc1oc2ccsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccc2o1 | 173.624 | 43.5134 | 2.7299 | 3 | 1 | 14 | 39.16 |
NC1(C=CC=C1)S(O)(=O)=O | NC1(S(=O)(=O)O)C=CC=C1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCC=C1 | 161.182 | 36.747 | -0.3448 | 3 | 2 | 17 | 80.39 |
CC1(C)C(O)C2=CSN=C12 | CC1(C)c2nscc2C1O | false | CC1C2CCCC2C1(C)C | c1snc2c1CC2 | 155.222 | 40.0998 | 1.4677 | 3 | 1 | 19 | 33.12 |
O=CC1=C(SC=N1)C1CC1 | O=Cc1ncsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CC2)s1 | 153.206 | 39.4765 | 1.833 | 3 | 0 | 17 | 29.96 |
CCNC(=S)N(C)OCC | CCNC(=S)N(C)OCC | true | CCCC(C)C(C)CCC | 162.258 | 45.6637 | 0.7641 | 2 | 1 | 24 | 24.5 | |
CCC=CNS(=O)(=O)C#N | CCC=CNS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 160.198 | 37.0995 | 0.31058 | 3 | 1 | 18 | 69.96 | |
C=C1CC=C2CNC(=S)N12 | C=C1CC=C2CNC(=S)N12 | true | CC1CCC2CCC(C)C12 | C=C1CC=C2CNC(=S)N12 | 152.222 | 44.2797 | 0.9778 | 1 | 1 | 18 | 15.27 |
COC1=NC2=C(CNC2)S1 | COc1nc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 156.21 | 39.2097 | 0.7549 | 4 | 1 | 18 | 34.15 |
CC1C=CC(CO)S1(=O)=O | CC1C=CC(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 162.21 | 38.3956 | -0.2796 | 3 | 1 | 20 | 54.37 |
C=C1N(NCS1(=O)=O)C=O | C=C1N(C=O)NCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1NNCS1(=O)=O | 162.17 | 33.9655 | -1.1935 | 4 | 1 | 16 | 66.48 |
COC(=C)S(=O)(=O)OC=C | C=COS(=O)(=O)C(=C)OC | false | CCCC(C)(C)C(C)CC | 164.182 | 36.3508 | 0.5939 | 4 | 0 | 18 | 52.6 | |
CC#CC1=COC(O)=C1Cl | CC#Cc1coc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 156.568 | 37.9348 | 2.01 | 2 | 1 | 15 | 33.37 |
CC1=CC(=CS1)C(N)C#C | C#CC(N)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 44.8174 | 1.68952 | 2 | 1 | 19 | 26.02 |
C=C1CC(C=O)S(=O)(=O)N1 | C=C1CC(C=O)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)N1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
C=C1OC2=CSN=C2N=C1 | C=C1C=Nc2nscc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Nc2nscc2O1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
CCC#CC1=NSC(=O)S1 | CCC#Cc1nsc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1scns1 | 171.246 | 43.43 | 1.3263 | 4 | 0 | 15 | 29.96 |
CC1ONC(=S)NC(C)=C1 | CC1=CC(C)ONC(=S)N1 | false | CC1CCC(C)CC(C)C1 | S=C1NC=CCON1 | 158.226 | 43.1734 | 0.688 | 2 | 2 | 20 | 33.29 |
CC12CC(C=CO1)S2(=O)=O | CC12CC(C=CO1)S2(=O)=O | true | CC12CCCC(C1)C2(C)C | O=S1(=O)C2C=COC1C2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
NCC1=NSC=C1CC=C | C=CCc1csnc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 43.9064 | 1.3303 | 3 | 1 | 20 | 38.91 |
O=C(NC1=CN=CS1)C#C | C#CC(=O)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.178 | 39.5767 | 0.7148 | 3 | 1 | 14 | 41.99 |
CC(CS(O)(=O)=O)=CC#N | CC(=CC#N)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 161.182 | 35.7856 | 0.34408 | 3 | 1 | 17 | 78.16 | |
CC1C=C(C)S(=O)(=O)C1C | CC1=CC(C)C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CCC1 | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
CCNC1=NSC(N)=C1C | CCNc1nsc(N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.242 | 45.4271 | 1.46552 | 4 | 2 | 21 | 50.94 |
NC1C2CC3=C(SC=C3)C12 | NC1C2Cc3ccsc3C12 | false | CC1C2CC3CCCC3C12 | c1cc2c(s1)C1CC1C2 | 151.234 | 42.2294 | 1.3449 | 2 | 1 | 19 | 26.02 |
C=CCOC1=CSNC1=O | C=CCOc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.194 | 40.6317 | 1.0012 | 3 | 1 | 17 | 42.09 |
CN=C(C)NNS(C)(=O)=O | CN=C(C)NNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 40.1482 | -0.9116 | 3 | 2 | 21 | 70.56 | |
NC1=COC(=C1)S(N)(=O)=O | Nc1coc(S(N)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 162.17 | 34.4936 | -0.4908 | 4 | 2 | 16 | 99.32 |
NC1=C(SC=C1)C(O)C#N | N#CC(O)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.194 | 39.3042 | 0.88728 | 4 | 2 | 16 | 70.04 |
O=S1(=O)CC2C=COCC12 | O=S1(=O)CC2C=COCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2C=COCC21 | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 43.37 |
CC1=C(Cl)C=CN1C=NO | Cc1c(Cl)ccn1C=NO | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 39.8555 | 1.71552 | 3 | 1 | 17 | 37.52 |
N=C1NC2=C(S1)C(=O)NC2 | N=c1[nH]c2c(s1)C(=O)NC2 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)C(=O)NC2 | 155.182 | 35.6946 | -0.20093 | 3 | 3 | 15 | 68.74 |
OCC#CCC1=NC=CS1 | OCC#CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.6798 | 0.6813 | 3 | 1 | 17 | 33.12 |
CNC1=C(Cl)C(O)=C(C)N1 | CNc1[nH]c(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.7512 | 1.72382 | 2 | 3 | 19 | 48.05 |
CC1=CSC(NCC=O)=N1 | Cc1csc(NCC=O)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.4047 | 1.06232 | 4 | 1 | 18 | 41.99 |
CS(=O)(=O)C1C2CN1CC2 | CS(=O)(=O)C1C2CCN1C2 | false | CC(C)(C)C1C2CCC1C2 | C1CN2CC1C2 | 161.226 | 38.3118 | -0.3074 | 3 | 0 | 21 | 37.38 |
CC(N)C1=C(O)SC(N)=C1 | CC(N)c1cc(N)sc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.226 | 42.9986 | 1.0556 | 4 | 3 | 20 | 72.27 |
CNC1=C(O)SC(CN)=N1 | CNc1nc(CN)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 41.2169 | 0.3491 | 5 | 3 | 19 | 71.17 |
CC1(C)CC2=C(O)SN=C12 | CC1(C)Cc2c1nsc2O | false | CC1CCC2C1CC2(C)C | c1snc2c1CC2 | 155.222 | 40.5088 | 1.6824 | 3 | 1 | 19 | 33.12 |
NC(=S)N(C=C)C(=N)C=C | C=CC(=N)N(C=C)C(N)=S | false | CCC(C)C(CC)C(C)C | 155.226 | 46.7451 | 0.83877 | 2 | 2 | 19 | 53.11 | |
NCC(C=C)C1=NSN=C1 | C=CC(CN)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 155.226 | 41.9014 | 0.7664 | 4 | 1 | 19 | 51.8 |
NC(=S)NC(=C)C1CCN1 | C=C(NC(N)=S)C1CCN1 | false | CC(C)CC(C)C1CCC1 | C1CNC1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
ClC1=C2OC(C3NC23)=C1Cl | Clc1c2oc(c1Cl)C1NC21 | false | CC1C(C)C2CC1C1CC21 | c1cc2oc1C1NC21 | 176.002 | 37.3457 | 2.2854 | 2 | 1 | 13 | 35.08 |
CNS(=O)(=O)C#CC=NN | CNS(=O)(=O)C#CC=NN | true | CCCCCC(C)(C)CC | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 | |
CC12COC1CS(=O)(=O)N2 | CC12COC1CS(=O)(=O)N2 | true | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2OCC2N1 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 55.4 |
COC1=C(C)N(C)SC1=O | COc1c(C)n(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 159.21 | 40.849 | 0.76382 | 4 | 0 | 19 | 31.23 |
CN1C2CC2CNNC1=S | CN1C(=S)NNCC2CC21 | false | CC1CCCC2CC2C1C | S=C1NNCC2CC2N1 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CC1C(=C)CC2=NSC=C12 | C=C1Cc2nscc2C1C | false | CC1CC2CCCC2C1C | C=C1Cc2csnc2C1 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
Subsets and Splits
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