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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CCNCS(=O)(=O)C1 | C=C1CCNCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CCNCS(=O)(=O)C1 | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
CC1(CC1)N1N=NSC1=O | CC1(n2nnsc2=O)CC1 | false | CC1CCCC1C1(C)CC1 | O=c1snnn1C1CC1 | 157.198 | 37.051 | 0.2088 | 5 | 0 | 17 | 47.78 |
CCC(O)C1=CSN=C1N | CCC(O)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.7772 | 1.1687 | 4 | 2 | 20 | 59.14 |
CCC1=CSC(N)=C1C#C | C#Cc1c(CC)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 46.0444 | 1.874 | 2 | 1 | 19 | 26.02 |
O=S1(=O)OC2CNC1C=C2 | O=S1(=O)OC2C=CC1NC2 | false | CC1(C)CC2CCC1CC2 | O=S1(=O)OC2C=CC1NC2 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 55.4 |
CCON1CCCNC1=S | CCON1CCCNC1=S | true | CCCC1CCCCC1C | S=C1NCCCN1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
C=CC1=C(NC(=O)S1)C#C | C#Cc1[nH]c(=O)sc1C=C | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 151.19 | 42.9657 | 1.0607 | 2 | 1 | 15 | 32.86 |
CC1OC1(C)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)OC1C | false | CCC(C)(C)C1(C)CC1C | C1CO1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 46.67 |
N=CNC1C=CCS1(=O)=O | N=CNC1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 160.198 | 38.6342 | -0.50623 | 3 | 2 | 18 | 70.02 |
CCCS(=O)(=O)CN1CC1 | CCCS(=O)(=O)CN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 163.242 | 40.5178 | 0.0843 | 3 | 0 | 23 | 37.15 |
CCN1C(=O)SC=C1C=C | C=Cc1csc(=O)n1CC | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 155.222 | 44.344 | 1.5727 | 3 | 0 | 19 | 22 |
ON1C=CCC=NNC1=S | ON1C=CCC=NNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCC=NN1 | 157.198 | 41.6082 | 0.4553 | 3 | 2 | 17 | 47.86 |
CNC(=S)N(O)CC1CC1 | CNC(=S)N(O)CC1CC1 | true | CCC(C)C(C)CC1CC1 | C1CC1 | 160.242 | 42.8742 | 0.5919 | 2 | 2 | 22 | 35.5 |
C=CS(=O)(=O)C1=CC=CO1 | C=CS(=O)(=O)c1ccco1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 158.178 | 36.0908 | 1.1968 | 3 | 0 | 16 | 47.28 |
CC1OC(C)(C#C)S1(=O)=O | C#CC1(C)OC(C)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)COC1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 43.37 |
ClC1=CN(C=N)N=C1C=C | C=Cc1nn(C=N)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 155.588 | 41.5097 | 1.63467 | 3 | 1 | 16 | 41.67 |
N#CC1CN=C2SC=CN12 | N#CC1CN=C2SC=CN21 | false | CCC1CCC2CCCC12 | C1=CN2CCN=C2S1 | 151.194 | 40.273 | 0.76818 | 4 | 0 | 15 | 39.39 |
OS(=O)(=O)CC1=NNC=C1 | O=S(=O)(O)Cc1cc[nH]n1 | false | CC(C)(C)CC1CCCC1 | c1cn[nH]c1 | 162.17 | 33.8403 | -0.2025 | 3 | 2 | 16 | 83.05 |
COC=NNCS(C)(=O)=O | COC=NNCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 38.3475 | -0.8322 | 5 | 1 | 20 | 67.76 | |
CN1C(N)=CC2=C1C=NS2 | Cn1c(N)cc2sncc21 | false | CC1CC2CCCC2C1C | c1cc2sncc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
ONC(=S)N1CC1C1CN1 | ONC(=S)N1CC1C1CN1 | true | CCC(C)C1CC1C1CC1 | C1NC1C1CN1 | 159.214 | 39.8049 | -1.0939 | 3 | 3 | 19 | 57.21 |
OC1=CN2CCNN=C2S1 | OC1=CN2CCNN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2CCNN=C2S1 | 157.198 | 40.4465 | 0.2663 | 5 | 2 | 17 | 47.86 |
CNC1CNC(=O)S1(=O)=O | CNC1CNC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1NCCS1(=O)=O | 164.186 | 35.1662 | -1.3301 | 4 | 2 | 18 | 75.27 |
CCN1C(=N)SN=C1CO | CCn1c(CO)nsc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 159.214 | 37.5555 | -0.06373 | 5 | 2 | 19 | 61.9 |
CC1OC(C1N)S(N)(=O)=O | CC1OC(S(N)(=O)=O)C1N | false | CC1CC(C(C)(C)C)C1C | C1COC1 | 166.202 | 35.4176 | -1.653 | 4 | 2 | 20 | 95.41 |
CC1N=C2SNC=C2C1C | CC1N=C2SNC=C2C1C | true | CC1CC2CCCC2C1C | C1=C2CCN=C2SN1 | 154.238 | 44.8707 | 1.5584 | 3 | 1 | 20 | 24.39 |
COC1=C2OCC2=C(C)S1 | COc1sc(C)c2c1OC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 156.206 | 39.94 | 1.95752 | 3 | 0 | 18 | 18.46 |
C1CC2=NSC=C2C=NN1 | C1=NNCCc2nscc21 | false | C1CCC2CCCC2CC1 | C1=NNCCc2nscc21 | 153.21 | 41.4147 | 0.6227 | 4 | 1 | 17 | 37.28 |
CC1=COCOCS1(=O)=O | CC1=COCOCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=COCOC1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
C=CC1=C(SC(=O)N1)N=N | C=Cc1[nH]c(=O)sc1N=N | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 155.182 | 39.8384 | 1.74187 | 4 | 2 | 15 | 69.07 |
NS(=O)(=O)C1C2CCOC12 | NS(=O)(=O)C1C2CCOC21 | false | CC(C)(C)C1C2CCCC21 | C1CC2CC2O1 | 163.198 | 34.7422 | -0.9378 | 3 | 1 | 19 | 69.39 |
O=CC1CC2=NSN=C2C1 | O=CC1Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | C1Cc2nsnc2C1 | 154.194 | 36.871 | 0.4518 | 4 | 0 | 16 | 42.85 |
CC1=CC(C#C)=C(S1)C=O | C#Cc1cc(C)sc1C=O | false | CCC1CC(C)CC1CC | c1ccsc1 | 150.202 | 42.3785 | 1.85032 | 2 | 0 | 16 | 17.07 |
NCC#CC=CS(N)(=O)=O | NCC#CC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 160.198 | 39.0776 | -1.2493 | 3 | 2 | 18 | 86.18 | |
O=S1(=O)C=COCC1C#N | N#CC1COC=CS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=COCC1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
CNN=CC1=C(N)SC=C1 | CNN=Cc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.226 | 45.3851 | 0.8836 | 4 | 2 | 19 | 50.41 |
NC(=N)CC1=CSC=C1Cl | N=C(N)Cc1cscc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 174.656 | 44.9471 | 1.87997 | 2 | 2 | 17 | 49.87 |
O=CCC1CNS(=O)(=O)N1 | O=CCC1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 164.186 | 34.5272 | -1.6184 | 3 | 2 | 18 | 75.27 |
CN=C1C=CS(=O)(=O)C=N1 | CN=C1C=CS(=O)(=O)C=N1 | true | CCC1CCC(C)(C)CC1 | N=C1C=CS(=O)(=O)C=N1 | 158.182 | 39.9108 | -0.0149 | 3 | 0 | 16 | 58.86 |
NCCC1=C(O)C(=N)SN1 | N=c1s[nH]c(CCN)c1O | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 159.214 | 38.9476 | -0.23753 | 4 | 4 | 19 | 85.89 |
CC#CCC1=CC=C(C)S1 | CC#CCc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.246 | 46.21 | 2.62232 | 1 | 0 | 20 | 0 |
C=COC(=C)C1=NSN=C1 | C=COC(=C)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 154.194 | 40.225 | 1.6689 | 4 | 0 | 16 | 35.01 |
CC1=CN2NC(=O)SC2=C1 | Cc1cc2sc(=O)[nH]n2c1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]n2cccc2s1 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
CC1=C(Cl)C(Cl)=C(N1)C#C | C#Cc1[nH]c(C)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 174.03 | 43.4847 | 2.61122 | 0 | 1 | 15 | 15.79 |
CC1(N)C=CN(O)S1(=O)=O | CC1(N)C=CN(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=CN1 | 164.186 | 34.2777 | -0.7904 | 4 | 2 | 18 | 83.63 |
CS(=O)(=O)CNCC(N)=N | CS(=O)(=O)CNCC(=N)N | false | CC(C)CCCC(C)(C)C | 165.218 | 39.6276 | -1.48593 | 4 | 3 | 21 | 96.04 | |
CC1NNC(=S)N(C)C1C | CC1NNC(=S)N(C)C1C | true | CC1CCC(C)C(C)C1C | S=C1NCCNN1 | 159.258 | 45.5564 | 0.0879 | 2 | 2 | 23 | 27.3 |
CC1=C2N(CC2=NS1)C=N | Cc1snc2c1N(C=N)C2 | false | CCC1CC2CCC(C)C12 | c1snc2c1NC2 | 153.21 | 41.8177 | 1.37859 | 3 | 1 | 17 | 39.98 |
CC12CCS(=O)(=O)C1C2O | CC12CCS(=O)(=O)C1C2O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)CCC2CC21 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CC(=O)CC(=C)S(N)(=O)=O | C=C(CC(C)=O)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 | |
ClC1=CN=C(CC#N)N=C1 | N#CCc1ncc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1cncnc1 | 153.572 | 36.359 | 1.19608 | 3 | 0 | 14 | 49.57 |
CCC1=C(OC)SC(N)=C1 | CCc1cc(N)sc1OC | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 44.6614 | 1.9013 | 3 | 1 | 21 | 35.25 |
CC(N)C1=C2OCC2=NS1 | CC(N)c1snc2c1OC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1OC2 | 156.21 | 39.0484 | 1.0552 | 4 | 1 | 18 | 48.14 |
CC=C1CS(=O)(=O)NC1=O | CC=C1CS(=O)(=O)NC1=O | true | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=O | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
OC(C1CN1)C1=CSN=N1 | OC(c1csnn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1snnc1CC1CN1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 67.95 |
OCC1=C2COCC2=NS1 | OCc1snc2c1COC2 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 157.194 | 36.5298 | 0.6656 | 4 | 1 | 17 | 42.35 |
N=C(NC=O)C1=CSC=N1 | N=C(NC=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.182 | 38.1424 | 0.21447 | 4 | 2 | 15 | 65.84 |
ClC1=CN(CC=C)C=C1Cl | C=CCn1cc(Cl)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 176.046 | 44.649 | 2.9809 | 1 | 0 | 17 | 4.93 |
CCS(=O)(=O)NC(=N)CN | CCS(=O)(=O)NC(=N)CN | true | CCC(C)CC(C)(C)CC | 165.218 | 39.3776 | -1.13833 | 4 | 3 | 21 | 96.04 | |
CCC1=C(SC(=O)O1)C#C | C#Cc1sc(=O)oc1CC | false | CCC1CC(C)CC1CC | O=c1occs1 | 154.19 | 40.168 | 1.245 | 3 | 0 | 16 | 30.21 |
NNC(=N)C1=CSC=C1O | N=C(NN)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 40.1356 | 0.24237 | 4 | 4 | 17 | 82.13 |
CNC1=C(SC=C1)C(C)=C | C=C(C)c1sccc1NC | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
NC1(CNS(=O)(=O)C1)C#C | C#CC1(N)CNS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 160.198 | 37.5409 | -1.7499 | 3 | 2 | 18 | 72.19 |
CN1CC2OCC2NC1=S | CN1CC2OCC2NC1=S | true | CC1CC2CCC2CC1C | S=C1NCC2OCC2N1 | 158.226 | 41.8917 | -0.4263 | 2 | 1 | 20 | 24.5 |
OCC1=CSC(=N1)C1CC1 | OCc1csc(C2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 155.222 | 40.0118 | 1.5128 | 3 | 1 | 19 | 33.12 |
O=C1NC2=C(S1)C1CN1C2 | O=c1[nH]c2c(s1)C1CN1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1CN1C2 | 154.194 | 38.0907 | 0.3067 | 3 | 1 | 16 | 35.87 |
NC(=S)NC=C1CC=CC1 | NC(=S)NC=C1CC=CC1 | true | CC(C)CCC1CCCC1 | C=C1CC=CC1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
CC(NC=N)C1=CC=CS1 | CC(NC=N)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.238 | 44.6534 | 2.00577 | 2 | 2 | 20 | 35.88 |
CC1(O)CCC2=C1C=CS2 | CC1(O)CCc2sccc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)CCC2 | 154.234 | 42.2108 | 1.9018 | 2 | 1 | 20 | 20.23 |
CN1N(CCC1=O)C(N)=S | CN1C(=O)CCN1C(N)=S | false | CC(C)C1CCC(C)C1C | O=C1CCNN1 | 159.214 | 40.8784 | -0.6909 | 2 | 1 | 19 | 49.57 |
N=C1CCC(=O)S(=O)(=O)N1 | N=C1CCC(=O)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | N=C1CCC(=O)S(=O)(=O)N1 | 162.17 | 34.0232 | -0.79653 | 4 | 2 | 16 | 87.09 |
OC1=CSC2=C1C=CCO2 | Oc1csc2c1C=CCO2 | false | CC1CCC2CCCCC12 | C1=Cc2ccsc2OC1 | 154.19 | 40.5128 | 1.8593 | 3 | 1 | 16 | 29.46 |
CC1OC2=C(C=CS2)C1N | CC1Oc2sccc2C1N | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 155.222 | 41.3374 | 1.5288 | 3 | 1 | 19 | 35.25 |
C=C1CNCC=CS1(=O)=O | C=C1CNCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CNCC=CS1(=O)=O | 159.21 | 40.0695 | 0.0318 | 3 | 1 | 19 | 46.17 |
CN1C=C(Cl)C(=N)N1C=O | Cn1cc(Cl)c(=N)n1C=O | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 159.576 | 36.4162 | -0.00223 | 4 | 1 | 16 | 50.78 |
CC1=C2SC=C(O)N2C=N1 | Cc1ncn2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cn2cncc2s1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
C1CN1C1CC2=NSC=C12 | c1snc2c1C(N1CC1)C2 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1C(N1CC1)C2 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 15.9 |
CC1(CNC1)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)CNC1 | false | CCC(C)(C)C1(C)CCC1 | C1CNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CCCC1=C(C)N=C(C)S1 | CCCc1sc(C)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 155.266 | 45.583 | 2.71244 | 2 | 0 | 23 | 12.89 |
CC=CC1CC=CS1(=O)=O | CC=CC1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
OC12CC1S(=O)(=O)CC2=O | O=C1CS(=O)(=O)C2CC12O | false | CC1CC(C)(C)C2CC12C | O=C1CS(=O)(=O)C2CC12 | 162.166 | 32.1486 | -1.5127 | 4 | 1 | 16 | 71.44 |
CN=C1C=CS(=O)(=O)N1N | CN=C1C=CS(=O)(=O)N1N | true | CCC1CCC(C)(C)C1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
C=C1COS(=O)(=O)OC=C1 | C=C1C=COS(=O)(=O)OC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=COS(=O)(=O)OC1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CC1OCC(O)CS1(=O)=O | CC1OCC(O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCOC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
ClC1=CNC=C1C(=O)C#N | N#CC(=O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 154.556 | 35.7462 | 1.37438 | 2 | 1 | 13 | 56.65 |
NC(=O)C1=C(C=C)N=CS1 | C=Cc1ncsc1C(N)=O | false | CCC1CCCC1C(C)C | c1cscn1 | 154.194 | 40.7229 | 0.885 | 3 | 1 | 16 | 55.98 |
C1C2CN1CC1=C2SC=N1 | c1nc2c(s1)C1CN(C2)C1 | false | C1CC2CC3CC(C3)C2C1 | c1nc2c(s1)C1CN(C2)C1 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 16.13 |
CC1OC(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C(C)O1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)CO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
C=C(CC#N)C1=CN=CS1 | C=C(CC#N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
C(OC1=CN=CS1)C1CO1 | c1ncc(OCC2CO2)s1 | false | C1CCC(CCC2CC2)C1 | c1ncc(OCC2CO2)s1 | 157.194 | 37.349 | 0.9207 | 4 | 0 | 17 | 34.65 |
N=C1SNC2=C1CCNC2 | N=c1s[nH]c2c1CCNC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1CCNC2 | 155.226 | 39.9351 | 0.20137 | 3 | 3 | 19 | 51.67 |
CC(=CC#N)C1=CSN=N1 | CC(=CC#N)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
CC=CN(C)C(=S)NC=C | C=CNC(=S)N(C)C=CC | false | CCCC(C)C(C)CCC | 156.254 | 48.5077 | 1.4698 | 1 | 1 | 22 | 15.27 | |
CCC(O)C1=CSC(O)=C1 | CCC(O)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 158.222 | 41.2346 | 1.8971 | 3 | 2 | 20 | 40.46 |
C=C1NC(=O)C2=NSN=C12 | C=C1NC(=O)c2nsnc21 | false | CC1CC(C)C2CCCC12 | C=C1NC(=O)c2nsnc21 | 153.166 | 36.4092 | 0.2522 | 4 | 1 | 13 | 54.88 |
CC1C2OC2CN1C(N)=S | CC1C2OC2CN1C(N)=S | true | CC(C)C1CC2CC2C1C | C1NCC2OC12 | 158.226 | 41.6144 | -0.2985 | 2 | 1 | 20 | 41.79 |
CC#CCS(=O)(=O)C=CN | CC#CCS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 159.21 | 40.5642 | -0.1456 | 3 | 1 | 19 | 60.16 | |
CC(=C)C1=C(O)C(N)=CS1 | C=C(C)c1scc(N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
CC(C)=CS(=O)(=O)CC=O | CC(C)=CS(=O)(=O)CC=O | true | CCCC(C)(C)CC(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
C1CN2N=C3SNC=C3C12 | C1=C2C(=NN3CCC23)SN1 | false | C1CC2CC3CCC3C2C1 | C1=C2C(=NN3CCC23)SN1 | 153.21 | 41.3557 | 0.5231 | 4 | 1 | 17 | 27.63 |
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