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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=O)OC2=CSC=C12 | Cn1c(=O)oc2cscc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2cscc2o1 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
CC(C)(CN)C1=CSC=N1 | CC(C)(CN)c1cscn1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 156.254 | 44.1944 | 1.3794 | 3 | 1 | 22 | 38.91 |
C=C1C2CC2C2=C1SC=N2 | C=C1c2scnc2C2CC12 | false | CC1C2CCCC2C2CC12 | C=C1c2scnc2C2CC12 | 149.218 | 41.996 | 2.2734 | 2 | 0 | 17 | 12.89 |
OCC1=NC=CNC(=S)N1 | OCC1=NC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CN=CN1 | 157.198 | 42.5302 | -0.6739 | 3 | 3 | 17 | 56.65 |
CC1(C)C2NC2CS1(=O)=O | CC1(C)C2NC2CS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2NC2C1 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 56.08 |
NC1COC(=C1)S(N)(=O)=O | NC1C=C(S(N)(=O)=O)OC1 | false | CC1CCC(C(C)(C)C)C1 | C1=COCC1 | 164.186 | 35.1176 | -1.5262 | 4 | 2 | 18 | 95.41 |
ON1SC(=O)C(CC=C)=C1 | C=CCc1cn(O)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.194 | 39.6645 | 0.8756 | 4 | 1 | 17 | 42.23 |
CC1=CC=C(Cl)C=C1C=C | C=Cc1cc(Cl)ccc1C | false | CCC1CC(C)CCC1C | c1ccccc1 | 152.624 | 46.28 | 3.29142 | 0 | 0 | 19 | 0 |
CC(N)C1=C(C)SC(O)=C1 | Cc1sc(O)cc1C(C)N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.238 | 43.3232 | 1.78182 | 3 | 2 | 21 | 46.25 |
CC1(CN)NS(=O)(=O)C1O | CC1(CN)NS(=O)(=O)C1O | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CC(C(C)=C)C1=CSN=C1 | C=C(C)C(C)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 153.25 | 45.343 | 2.8227 | 2 | 0 | 21 | 12.89 |
CC(N)C(=C)C1=NSC=N1 | C=C(c1ncsn1)C(C)N | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 155.226 | 42.5924 | 0.8985 | 4 | 1 | 19 | 51.8 |
COC=C1COS(=O)(=O)C1 | COC=C1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | C=C1COS(=O)(=O)C1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
NC1=C(N)C(=CS1)[N+]([O-])=O | Nc1scc([N+](=O)[O-])c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 159.17 | 39.7982 | 0.8207 | 5 | 2 | 15 | 95.18 |
CNC1=NC=C(S1)C(C)O | CNc1ncc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 42.2945 | 1.2381 | 4 | 2 | 20 | 45.15 |
CN1C=NC2=C1N=C(C)S2 | Cc1nc2c(ncn2C)s1 | false | CC1CC2CCC(C)C2C1 | c1nc2scnc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
COCCC1=NSC(C)=N1 | COCCc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 158.226 | 40.226 | 1.03542 | 4 | 0 | 20 | 35.01 |
CC1CN(O)S(=O)(=O)N1C | CC1CN(O)S(=O)(=O)N1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)NCCN1 | 166.202 | 34.6373 | -0.7437 | 3 | 1 | 20 | 60.85 |
CC1=CSC(CN)=C1C#C | C#Cc1c(C)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 44.8824 | 1.49652 | 2 | 1 | 19 | 26.02 |
CC1CN2SC(=O)C=C2C1 | CC1Cc2cc(=O)sn2C1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2n(s1)CCC2 | 155.222 | 41.447 | 1.102 | 3 | 0 | 19 | 22 |
CC1CN2C1CONC2=S | CC1CN2C(=S)NOCC12 | false | CC1CC2C(C)CCCC12 | S=C1NOCC2CCN12 | 158.226 | 41.3437 | 0.1264 | 2 | 1 | 20 | 24.5 |
CCC1=NC(O)=C(CO)S1 | CCc1nc(O)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.21 | 39.0796 | 0.9034 | 4 | 2 | 19 | 53.35 |
NC1=CC2=C(OC(=C)C2)S1 | C=C1Cc2cc(N)sc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2ccsc2O1 | 153.206 | 42.2034 | 1.7789 | 3 | 1 | 17 | 35.25 |
CC(C)CCOS(N)(=O)=O | CC(C)CCOS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 167.23 | 38.5142 | 0.2526 | 3 | 1 | 23 | 69.39 | |
O=C1SN2CCC=CC2=C1 | O=c1cc2n(s1)CCC=C2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)CCC=C2 | 153.206 | 42.23 | 1.3267 | 3 | 0 | 17 | 22 |
NCCCC1=NSC(=O)N1 | NCCCc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 159.214 | 40.1101 | -0.2773 | 4 | 2 | 19 | 71.77 |
CC(N)CCNC(=S)NO | CC(N)CCNC(=S)NO | true | CCC(C)CCCC(C)C | 163.246 | 43.7893 | -0.423 | 3 | 4 | 23 | 70.31 | |
CNCC1=C(O)SC(N)=C1 | CNCc1cc(N)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.226 | 43.1599 | 0.7553 | 4 | 3 | 20 | 58.28 |
CCC1(CNS1(=O)=O)OC | CCC1(OC)CNS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 36.9535 | -0.3279 | 3 | 1 | 21 | 55.4 |
CN(C)C1=NSC(CN)=C1 | CN(C)c1cc(CN)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.242 | 44.3324 | 0.6678 | 4 | 1 | 21 | 42.15 |
CC1=C(C)C(CC#N)=CS1 | Cc1scc(CC#N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 151.234 | 43.11 | 2.43102 | 2 | 0 | 19 | 23.79 |
CNS(=O)(=O)C(O)CCN | CNS(=O)(=O)C(O)CCN | true | CCCC(C)C(C)(C)CC | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
CN(N=CC=C)S(N)(=O)=O | C=CC=NN(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.202 | 39.5592 | -0.7065 | 3 | 1 | 19 | 75.76 | |
CCN(CCC#N)C(N)=S | CCN(CCC#N)C(N)=S | true | CCCCC(CC)C(C)C | 157.242 | 44.2624 | 0.46558 | 2 | 1 | 21 | 53.05 | |
CCC1NS(=O)(=O)NC1=N | CCC1NS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1CNS(=O)(=O)N1 | 163.202 | 36.9969 | -0.82013 | 3 | 3 | 19 | 82.05 |
CC1OC1CCS(N)(=O)=O | CC1OC1CCS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CO1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 72.69 |
CNN1SC=C(NC)C1=O | CNc1csn(NC)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 159.214 | 43.4104 | 0.1248 | 5 | 2 | 19 | 46.06 |
CS(=O)(=O)OCC1COC1 | CS(=O)(=O)OCC1COC1 | true | CC(C)(C)CCC1CCC1 | C1COC1 | 166.198 | 35.1048 | -0.391 | 4 | 0 | 20 | 52.6 |
CS(=O)(=O)N1CCC(=O)N1 | CS(=O)(=O)N1CCC(=O)N1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CCNN1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
CC1C(C)(N)COS1(=O)=O | CC1C(C)(N)COS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
ON=CNCS(=O)(=O)C=C | C=CS(=O)(=O)CNC=NO | false | CCCCCC(C)(C)CC | 164.186 | 37.398 | -0.4907 | 4 | 2 | 18 | 78.76 | |
CNC1=C(O)C=CC=C1Cl | CNc1c(O)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 157.6 | 42.6635 | 2.0873 | 2 | 2 | 18 | 32.26 |
CC1(CCN)CNC(=S)N1 | CC1(CCN)CNC(=S)N1 | true | CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
O=S1(=O)CCC1CCC#C | C#CCCC1CCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 158.222 | 40.2588 | 0.5869 | 2 | 0 | 20 | 34.14 |
CC(C)C1NC2=CSC=C12 | CC(C)C1Nc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 153.25 | 45.5207 | 2.8707 | 2 | 1 | 21 | 12.03 |
CCN(C)C(=S)N(C)N=C | C=NN(C)C(=S)N(C)CC | false | CCC(C)C(C)C(C)CC | 159.258 | 48.214 | 0.7704 | 2 | 0 | 23 | 18.84 | |
O=C1CCS(=O)(=O)N2CC12 | O=C1CCS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=C1CCS(=O)(=O)N2CC12 | 161.182 | 33.9048 | -1.0268 | 3 | 0 | 17 | 54.22 |
CN(C(N)=S)C1(C)CC1O | CN(C(N)=S)C1(C)CC1O | true | CC(C)C(C)C1(C)CC1C | C1CC1 | 160.242 | 43.5772 | -0.3149 | 2 | 2 | 22 | 49.49 |
NN1C=C(Cl)C=C1C1CO1 | Nn1cc(Cl)cc1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 158.588 | 38.2854 | 0.9266 | 3 | 1 | 17 | 43.48 |
COCCOC1=CSC=N1 | COCCOc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 159.21 | 39.485 | 1.1683 | 4 | 0 | 19 | 31.35 |
O=S1(=O)NC2C3C=CC2C13 | O=S1(=O)NC2C3C=CC2C31 | false | CC1(C)CC2C3CCC2C31 | O=S1(=O)NC2C3C=CC2C31 | 157.194 | 35.7515 | -0.5276 | 2 | 1 | 17 | 46.17 |
CC(C)(C#N)C1=NSN=C1 | CC(C)(C#N)c1cnsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsn1 | 153.21 | 38.548 | 1.33928 | 4 | 0 | 17 | 49.57 |
CN1CS(=O)(=O)OC(C)=N1 | CC1=NN(C)CS(=O)(=O)O1 | false | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CNN=CO1 | 164.186 | 35.7438 | -0.4309 | 5 | 0 | 18 | 58.97 |
CC1(O)C=CC2=C1C=CS2 | CC1(O)C=Cc2sccc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2sccc2C1 | 152.218 | 42.9238 | 1.9824 | 2 | 1 | 18 | 20.23 |
NCCC1=C(C=C)N=NS1 | C=Cc1nnsc1CCN | false | CCCC1CCCC1CC | c1csnn1 | 155.226 | 42.7584 | 0.6823 | 4 | 1 | 19 | 51.8 |
CC1=C2C=CN(N)C2=NS1 | Cc1snc2c1ccn2N | false | CC1CCC2C(C)CCC12 | c1cc2csnc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
ON=C1CCC2=C1C=NS2 | ON=C1CCc2sncc21 | false | CCC1CCC2CCCC12 | N=C1CCc2sncc21 | 154.194 | 38.7585 | 1.2676 | 4 | 1 | 16 | 45.48 |
CCCC1=CN(O)SC1=O | CCCc1cn(O)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 159.21 | 39.7585 | 1.0996 | 4 | 1 | 19 | 42.23 |
CC#CC(N)C1=NSN=C1 | CC#CC(N)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 153.21 | 40.2874 | 0.5612 | 4 | 1 | 17 | 51.8 |
NC1(C=COS1(=O)=O)C#C | C#CC1(N)C=COS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 159.166 | 34.8962 | -0.8517 | 4 | 1 | 15 | 69.39 |
CCC1OS(=O)(=O)C2NC12 | CCC1OS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)OCC2NC21 | 163.198 | 34.7955 | -0.5771 | 4 | 1 | 19 | 65.31 |
CC(C#C)C(=O)S(N)(=O)=O | C#CC(C)C(=O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.182 | 36.1112 | -0.9292 | 3 | 1 | 17 | 77.23 | |
C=CC1=CS(=O)(=O)C2CN12 | C=CC1=CS(=O)(=O)C2CN12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CN2CC21 | 157.194 | 37.6938 | 0.0839 | 3 | 0 | 17 | 37.15 |
C=CC1C=COCS1(=O)=O | C=CC1C=COCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=COC1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
CC(O)=C1NC=CS1(=O)=O | CC(O)=C1NC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1NC=CS1(=O)=O | 161.182 | 36.5243 | 0.2226 | 4 | 2 | 17 | 66.4 |
O=CCC#CS(=O)(=O)C=O | O=CCC#CS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 160.15 | 34.1273 | -0.8587 | 4 | 0 | 14 | 68.28 | |
CCOC1CC2=CSN=C12 | CCOC1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
CCC1=C(SC=C1)C1CN1 | CCc1ccsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1csc(C2CN2)c1 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 21.94 |
C=CCC1=CSC(C=C)=C1 | C=CCc1csc(C=C)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.246 | 48.311 | 3.1196 | 1 | 0 | 20 | 0 |
O=C1SN=C2N3CC(C3)N12 | O=c1snc2n1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | O=c1snc2n1C1CN2C1 | 155.182 | 37.624 | -0.3205 | 5 | 0 | 15 | 38.13 |
C=C1NC(=S)NC=C1N=O | C=C1NC(=S)NC=C1N=O | true | CCC1CCC(C)CC1C | C=C1C=CNC(=S)N1 | 155.182 | 41.8874 | 0.5856 | 3 | 2 | 15 | 53.49 |
NN1N=CC(Cl)=C1C1CO1 | Nn1ncc(Cl)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CO2)[nH]n1 | 159.576 | 36.0804 | 0.3216 | 4 | 1 | 16 | 56.37 |
CN1CC2=C(SC=C12)C#N | CN1Cc2c1csc2C#N | false | CCC1CCC2C(C)CC12 | c1scc2c1CN2 | 150.206 | 41.141 | 1.56958 | 3 | 0 | 16 | 27.03 |
CC1N(C(C)C1=O)C(N)=S | CC1C(=O)C(C)N1C(N)=S | false | CC(C)C1C(C)C(C)C1C | O=C1CNC1 | 158.226 | 42.5554 | -0.1083 | 2 | 1 | 20 | 46.33 |
CN(C)C(=O)C1=CSN=N1 | CN(C)C(=O)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 157.198 | 37.9265 | 0.2399 | 4 | 0 | 17 | 46.09 |
NN1C=C(SC1=O)N1CC1 | Nn1cc(N2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1[nH]cc(N2CC2)s1 | 157.198 | 40.9424 | -0.5564 | 5 | 1 | 17 | 51.03 |
C=NN1CC(NC1=S)C=O | C=NN1CC(C=O)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 157.198 | 41.8407 | -0.6404 | 3 | 1 | 17 | 44.7 |
CC1C(N1C)C1=NSC=N1 | CC1C(c2ncsn2)N1C | false | CC1C(C)C1C1CCCC1 | c1nc(C2CN2)ns1 | 155.226 | 39.875 | 0.9131 | 4 | 0 | 19 | 28.79 |
CCC1OS(=O)(=O)C1CN | CCC1OS(=O)(=O)C1CN | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CN1SC(N)=C(C#C)C1=N | C#Cc1c(N)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 153.21 | 41.4921 | 0.12957 | 4 | 2 | 17 | 54.8 |
CNC(CO)C1=NSC=N1 | CNC(CO)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 159.214 | 38.7955 | -0.2091 | 5 | 2 | 19 | 58.04 |
CCCC1=C(Cl)C(=O)NS1 | CCCc1s[nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 177.656 | 43.9447 | 2.0423 | 2 | 1 | 18 | 32.86 |
O=C1OC2=C(CCNC2)S1 | O=c1oc2c(s1)CCNC2 | false | CC1CC2CCCCC2C1 | O=c1oc2c(s1)CCNC2 | 157.194 | 38.2657 | 0.347 | 4 | 1 | 17 | 42.24 |
OCCC1=CCCS1(=O)=O | O=S1(=O)CCC=C1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1896 | 0.0712 | 3 | 1 | 20 | 54.37 |
CC1C(=O)N=CNS1(=O)=O | CC1C(=O)N=CNS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1CS(=O)(=O)NC=N1 | 162.17 | 35.0165 | -1.1372 | 3 | 1 | 16 | 75.6 |
NC1=C(N=CS1)C#CC=C | C=CC#Cc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 150.206 | 43.6014 | 1.2628 | 3 | 1 | 16 | 38.91 |
CC(C)(C(N)=N)S(C)(=O)=O | CC(C)(C(=N)N)S(C)(=O)=O | false | CC(C)C(C)(C)C(C)(C)C | 164.23 | 40.8369 | -0.25443 | 3 | 2 | 22 | 84.01 | |
C=C1COC2(CC2)S1(=O)=O | C=C1COC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | C=C1COC2(CC2)S1(=O)=O | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
CS(=O)(=O)C12CC1OCC2 | CS(=O)(=O)C12CCOC1C2 | false | CC(C)(C)C12CCCC1C2 | C1CC2CC2O1 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
C#CC1CCC2=CSC=C12 | C#CC1CCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCC2 | 148.23 | 44.214 | 2.4111 | 1 | 0 | 18 | 0 |
C=C1CCCC2=C1C=CS2 | C=C1CCCc2sccc21 | false | CC1CCCC2CCCC12 | C=C1CCCc2sccc21 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
N#CC1=C(N=NS1)C1CC1 | N#Cc1snnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CC1 | 151.194 | 36.599 | 1.28718 | 4 | 0 | 15 | 49.57 |
CNC1=CNC2=C1N=CS2 | CNc1c[nH]c2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsc2[nH]1 | 153.21 | 43.5174 | 1.6661 | 3 | 2 | 17 | 40.71 |
CNC1=CC(Cl)=CC=C1Cl | CNc1cc(Cl)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 176.046 | 46.0087 | 3.0351 | 1 | 1 | 17 | 12.03 |
COC1=CC2=NCCN2S1 | COC1=CC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 156.21 | 41.691 | 0.8501 | 4 | 0 | 18 | 24.83 |
CC1=NN(C=C)C(C)=C1Cl | C=Cn1nc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 156.616 | 43.098 | 2.25384 | 2 | 0 | 19 | 17.82 |
OS(=O)(=O)C(OC=C)C=C | C=COC(C=C)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.182 | 36.8156 | 0.5464 | 3 | 1 | 18 | 63.6 | |
OC1C2NC2C2=NSC=C12 | OC1c2csnc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1CC1NC21 | 154.194 | 36.7385 | 0.203 | 4 | 2 | 16 | 55.06 |
C1C2CN1C1=C(O2)N=CS1 | c1nc2c(s1)N1CC(C1)O2 | false | C1CC2CC3CC(C3)C2C1 | c1nc2c(s1)N1CC(C1)O2 | 154.194 | 38.743 | 0.7241 | 4 | 0 | 16 | 25.36 |
CC1CNC(=S)N(O)C1C | CC1CNC(=S)N(O)C1C | true | CC1CCC(C)C(C)C1C | S=C1NCCCN1 | 160.242 | 42.8522 | 0.5903 | 2 | 2 | 22 | 35.5 |
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