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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1CN2C(=O)SC=C2N1 | N=C1Cn2c(csc2=O)N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cn2c(csc2=O)N1 | 155.182 | 39.9284 | 0.31257 | 4 | 2 | 15 | 57.88 |
ClC1=CN2CC3CC3C2=C1 | Clc1cc2n(c1)CC1CC21 | false | CC1CC2CC3CC3C2C1 | c1cc2n(c1)CC1CC21 | 153.612 | 40.29 | 2.2586 | 1 | 0 | 18 | 4.93 |
CCS(=O)(=O)C1OCC=C1 | CCS(=O)(=O)C1C=CCO1 | false | CCC(C)(C)C1CCCC1 | C1=CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
S=C1NN=COC2CC2N1 | S=C1NN=COC2CC2N1 | true | CC1CCCCC2CC2C1 | S=C1NN=COC2CC2N1 | 157.198 | 40.6394 | -0.4351 | 3 | 2 | 17 | 45.65 |
OC1=CC(C=O)=C(S1)C#C | C#Cc1sc(O)cc1C=O | false | CCC1CC(C)CC1CC | c1ccsc1 | 152.174 | 39.3063 | 1.2475 | 3 | 1 | 14 | 37.3 |
CCC(O)C1=CSNC1=O | CCC(O)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 159.21 | 40.1905 | 0.8798 | 3 | 2 | 19 | 53.09 |
N=CNC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)NC=N | false | CCCC(C)C(C)(C)CC | 160.154 | 35.0682 | -0.69143 | 4 | 2 | 14 | 87.09 | |
OC1=CSN=C1C#CC=O | O=CC#Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 153.162 | 36.7208 | 0.3991 | 4 | 1 | 13 | 50.19 |
CCN=CNC(=S)N(C)O | CCN=CNC(=S)N(C)O | true | CCCCCC(C)C(C)C | 161.23 | 44.3162 | 0.2301 | 3 | 2 | 21 | 47.86 | |
CC12CC1OS(=O)(=O)CO2 | CC12CC1OS(=O)(=O)CO2 | true | CC1(C)CCC2(C)CC2C1 | O=S1(=O)COC2CC2O1 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
NC1=C2SC=NC2=CN1O | Nc1c2scnc2cn1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]cc2s1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
C=CN1SC=C(C=C)C1=N | C=Cc1csn(C=C)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 152.222 | 44.6417 | 1.77257 | 3 | 1 | 18 | 28.78 |
CNS(=O)(=O)CC(O)C=C | C=CC(O)CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 165.214 | 39.0503 | -0.9175 | 3 | 2 | 21 | 66.4 | |
CC1=C(Cl)C(=CS1)[N+]([O-])=O | Cc1scc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 177.612 | 40.7204 | 2.61812 | 3 | 0 | 14 | 43.14 |
C1NC2=CSN=C2OC=C1 | C1=COc2nscc2NC1 | false | C1CCC2CCCC2CC1 | C1=COc2nscc2NC1 | 154.194 | 40.3717 | 1.4611 | 4 | 1 | 16 | 34.15 |
CS(=O)(=O)C(=C)CC(N)=N | C=C(CC(=N)N)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 162.214 | 40.5149 | -0.12923 | 3 | 2 | 20 | 84.01 | |
CC(CN)N1C=CSC1=O | CC(CN)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 158.226 | 42.3444 | 0.4295 | 4 | 1 | 20 | 48.02 |
O=CN1CC2=C(O1)SC=C2 | O=CN1Cc2ccsc2O1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)ONC2 | 155.178 | 36.554 | 1.0139 | 3 | 0 | 15 | 29.54 |
CN1C(=O)SC(O)=C1C=C | C=Cc1c(O)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.194 | 41.3158 | 0.7954 | 4 | 1 | 17 | 42.23 |
CC(NC(=S)N1CC1)=NO | CC(=NO)NC(=S)N1CC1 | false | CCC(C)CC(C)C1CC1 | C1CN1 | 159.214 | 42.2022 | -0.0159 | 3 | 2 | 19 | 47.63 |
CNS(=O)(=O)C1(N)COC1 | CNS(=O)(=O)C1(N)COC1 | true | CCC(C)(C)C1(C)CCC1 | C1COC1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 81.42 |
NCC#CCC1=NC=CS1 | NCC#CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 42.6484 | 0.6477 | 3 | 1 | 18 | 38.91 |
CNC1=C(Cl)C(C=C)=CS1 | C=Cc1csc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 173.668 | 48.9667 | 3.0862 | 2 | 1 | 18 | 12.03 |
CNC1CNC(=S)NC=C1 | CNC1C=CNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 157.242 | 45.7241 | -0.4342 | 2 | 3 | 21 | 36.09 |
CC1=CC2=NSC=C2CO1 | CC1=Cc2nscc2CO1 | false | CC1CCC2CCCC2C1 | C1=Cc2nscc2CO1 | 153.206 | 40.554 | 2.0341 | 3 | 0 | 17 | 22.12 |
OCC1=CSN=C1C1CN1 | OCc1csnc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)ns1 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 55.06 |
NC1CC1CCS(N)(=O)=O | NC1CC1CCS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 164.23 | 38.6736 | -0.9878 | 3 | 2 | 22 | 86.18 |
ClC1=CSN(CC=C)C1=N | C=CCn1scc(Cl)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 174.656 | 43.3707 | 1.86847 | 3 | 1 | 17 | 28.78 |
OC1C=COC2=C1SC=N2 | OC1C=COc2ncsc21 | false | CC1CCCC2CCCC12 | C1=COc2ncsc2C1 | 155.178 | 36.8418 | 1.0826 | 4 | 1 | 15 | 42.35 |
NC1CCCCOS1(=O)=O | NC1CCCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCCCO1 | 165.214 | 36.6982 | -0.1985 | 4 | 1 | 21 | 69.39 |
CC1NC2=NSC=C2C=C1 | CC1C=Cc2csnc2N1 | false | CC1CCC2CCCC2C1 | C1=Cc2csnc2NC1 | 152.222 | 44.2327 | 1.9703 | 3 | 1 | 18 | 24.92 |
CCC(C)CS(=O)(=O)CC | CCC(C)CS(=O)(=O)CC | true | CCC(C)CC(C)(C)CC | 164.27 | 43.7828 | 1.4672 | 2 | 0 | 26 | 34.14 | |
ClC1=C2CC(C=O)N2N=C1 | O=CC1Cc2c(Cl)cnn21 | false | CCC1CC2C(C)CCC12 | c1cc2n(n1)CC2 | 156.572 | 36.042 | 0.8326 | 3 | 0 | 15 | 34.89 |
OC(C1CN1)C1=CN=NS1 | OC(c1cnns1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nnsc1CC1CN1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 67.95 |
NC1=C(SN=N1)C#CC=C | C=CC#Cc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 151.194 | 41.3964 | 0.6578 | 4 | 1 | 15 | 51.8 |
OCCC1=NN=C(S1)C#C | C#Cc1nnc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 154.194 | 38.6338 | 0.0542 | 4 | 1 | 16 | 46.01 |
CC1C(=O)NC=NS1(=O)=O | CC1C(=O)NC=NS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1CS(=O)(=O)N=CN1 | 162.17 | 35.0165 | -1.1372 | 3 | 1 | 16 | 75.6 |
O=S1(=O)CCC=CCON1 | O=S1(=O)CCC=CCON1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCC=CCON1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CN(O)C(=S)NC(C)(C)C | CN(O)C(=S)NC(C)(C)C | true | CC(C)C(C)CC(C)(C)C | 162.258 | 45.0362 | 0.9804 | 2 | 2 | 24 | 35.5 | |
CC(C#N)N1N=CSC1=N | CC(C#N)n1ncsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ncs1 | 154.198 | 36.2827 | 0.50865 | 5 | 1 | 16 | 65.46 |
S=C1NC(CC2CN12)C#C | C#CC1CC2CN2C(=S)N1 | false | CCC1CC(C)C2CC2C1 | S=C1NCCC2CN12 | 152.222 | 43.4657 | -0.0494 | 1 | 1 | 18 | 15.04 |
NC1CC1N1SN=CC1=O | NC1CC1n1sncc1=O | false | CC1CCCC1C1CC1C | O=c1cnsn1C1CC1 | 157.198 | 38.0034 | -0.4231 | 5 | 1 | 17 | 60.91 |
CN1OCCC(=C)S1(=O)=O | C=C1CCON(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CCONS1(=O)=O | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CNS(=O)(=O)CC(N)C=C | C=CC(N)CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 164.23 | 41.0189 | -0.9511 | 3 | 2 | 22 | 72.19 | |
CS(=O)(=O)C(=C)C1CC1O | C=C(C1CC1O)S(C)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
CN1C(=C)NC(=O)NC1=S | C=C1NC(=O)NC(=S)N1C | false | CC1CC(C)C(C)C(C)C1 | C=C1NC(=O)NC(=S)N1 | 157.198 | 41.1684 | -0.0129 | 2 | 2 | 17 | 44.37 |
ON=C1C=CS(=O)(=O)C=C1 | O=S1(=O)C=CC(=NO)C=C1 | false | CCC1CCC(C)(C)CC1 | N=C1C=CS(=O)(=O)C=C1 | 159.166 | 36.4213 | 0.2724 | 4 | 1 | 15 | 66.73 |
CC1=CC2=C(C1)NSC2=N | CC1=Cc2c([nH]sc2=N)C1 | false | CC1CC2CCC(C)C2C1 | N=c1s[nH]c2c1C=CC2 | 152.222 | 41.8794 | 1.51507 | 2 | 2 | 18 | 39.64 |
CC(C)C(=O)C1=NN=NS1 | CC(C)C(=O)c1nnns1 | false | CC(C)C(C)C1CCCC1 | c1nnns1 | 157.198 | 36.8725 | 0.7718 | 5 | 0 | 17 | 55.74 |
CS(=O)(=O)C12CC1C=CO2 | CS(=O)(=O)C12CC1C=CO2 | true | CC(C)(C)C12CCCC1C2 | C1=CC2CC2O1 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CCC(=O)CC1=CSC=C1 | CCC(=O)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 43.321 | 2.2697 | 2 | 0 | 20 | 17.07 |
NN=CC1=C(C=NS1)C#C | C#Cc1cnsc1C=NN | false | CCCC1CCCC1CC | c1cnsc1 | 151.194 | 41.8304 | 0.417 | 4 | 1 | 15 | 51.27 |
CC1=CC=NC2=C1SC=C2 | Cc1ccnc2ccsc12 | false | CC1CCCC2CCCC12 | c1cnc2ccsc2c1 | 149.218 | 44.357 | 2.60472 | 2 | 0 | 17 | 12.89 |
CC1=C(N)SC=C1C1CO1 | Cc1c(C2CO2)csc1N | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)cs1 | 155.222 | 42.1614 | 1.71002 | 3 | 1 | 19 | 38.55 |
OC1=C2NCCNC2=CS1 | Oc1scc2c1NCCN2 | false | CC1CCC2CCCCC12 | c1scc2c1NCCN2 | 156.21 | 42.9632 | 1.2911 | 4 | 3 | 18 | 44.29 |
S=C1NC=CCN1N1CC1 | S=C1NC=CCN1N1CC1 | true | CC1CCCCC1C1CC1 | S=C1NC=CCN1N1CC1 | 155.226 | 43.1527 | -0.0792 | 2 | 1 | 19 | 18.28 |
CCC(=O)C1CN1C(N)=S | CCC(=O)C1CN1C(N)=S | true | CCC(C)C1CC1C(C)C | C1CN1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.1 |
CC1CNNC(=S)NC1=O | CC1CNNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | O=C1CCNNC(=S)N1 | 159.214 | 41.0431 | -0.8686 | 3 | 3 | 19 | 53.16 |
CCNN=CCS(C)(=O)=O | CCNN=CCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 164.23 | 41.8795 | -0.3737 | 4 | 1 | 22 | 58.53 | |
O=S1(=O)OCC2(CN12)C#C | C#CC12COS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2CN21 | 159.166 | 33.1418 | -1.051 | 3 | 0 | 15 | 46.38 |
NC1(CS(N)(=O)=O)CNC1 | NC1(CS(N)(=O)=O)CNC1 | true | CC(C)(C)CC1(C)CCC1 | C1CNC1 | 165.218 | 37.7623 | -2.4244 | 4 | 3 | 21 | 98.21 |
CCC1=C(OC=C1Cl)C#C | C#Cc1occ(Cl)c1CC | false | CCC1CCC(C)C1CC | c1ccoc1 | 154.596 | 41.031 | 2.4767 | 1 | 0 | 17 | 13.14 |
NC1CC1C#CS(N)(=O)=O | NC1CC1C#CS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 160.198 | 36.9656 | -1.417 | 3 | 2 | 18 | 86.18 |
CC1=NSC2=C1COCO2 | Cc1nsc2c1COCO2 | false | CC1CCC2CCCCC12 | c1nsc2c1COCO2 | 157.194 | 37.135 | 1.31802 | 4 | 0 | 17 | 31.35 |
NS(=O)(=O)CC1COC=C1 | NS(=O)(=O)CC1C=COC1 | false | CC(C)(C)CC1CCCC1 | C1=COCC1 | 163.198 | 36.5562 | -0.565 | 3 | 1 | 19 | 69.39 |
O=C1C2NC2C2=C1SC=C2 | O=C1c2sccc2C2NC12 | false | CC1C2CCCC2C2CC12 | O=C1c2sccc2C2NC12 | 151.19 | 38.3142 | 0.9573 | 3 | 1 | 15 | 39.01 |
CC#CCNS(=O)(=O)CO | CC#CCNS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 163.198 | 37.4583 | -1.1211 | 3 | 2 | 19 | 66.4 | |
COCCC1=NSC(N)=N1 | COCCc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 159.214 | 39.9014 | 0.3092 | 5 | 1 | 19 | 61.03 |
CC1=C(O)N=C2C=CSN12 | Cc1c(O)nc2ccsn12 | false | CC1CC2CCCC2C1C | c1cn2sccc2n1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
CCC1=CN=C2N=CSN12 | CCc1cnc2ncsn12 | false | CCC1CCC2CCCC12 | c1cn2scnc2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
C=CC12CN1C(=S)NC2=C | C=CC12CN1C(=S)NC2=C | true | CCC12CC1C(C)CC2C | C=C1NC(=S)N2CC12 | 152.222 | 44.5077 | 0.6286 | 1 | 1 | 18 | 15.04 |
CC(C1CNC1)S(N)(=O)=O | CC(C1CNC1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
COCC1=NC=C(CN)S1 | COCc1ncc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 40.7184 | 0.7482 | 4 | 1 | 20 | 48.14 |
CC1=NC(=O)NC(C)=C1Cl | Cc1nc(=O)[nH]c(C)c1Cl | false | CC1CC(C)C(C)C(C)C1 | O=c1nccc[nH]1 | 158.588 | 39.3417 | 1.04014 | 2 | 1 | 17 | 45.75 |
NC1=NC(N)=C(CCO)S1 | Nc1nc(N)c(CCO)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 159.214 | 41.7286 | -0.1577 | 5 | 3 | 19 | 85.16 |
CCNN=CS(=O)(=O)C#N | CCNN=CS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 161.186 | 36.7015 | -0.56492 | 5 | 1 | 17 | 82.32 | |
CCN(N=CC=C)C(N)=S | C=CC=NN(CC)C(N)=S | false | CCCCC(CC)C(C)C | 157.242 | 47.8544 | 0.7237 | 2 | 1 | 21 | 41.62 | |
CC(CC#C)=NNC(N)=S | C#CCC(C)=NNC(N)=S | false | CCCC(C)CCC(C)C | 155.226 | 46.4801 | 0.2188 | 2 | 2 | 19 | 50.41 | |
CC1=C(Cl)C(C)=C(CO)S1 | Cc1sc(CO)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 176.668 | 44.7258 | 2.51064 | 2 | 1 | 19 | 20.23 |
CCS(=O)(=O)N=CN(C)O | CCS(=O)(=O)N=CN(C)O | true | CCC(C)(C)CCC(C)C | 166.202 | 37.5023 | -0.3146 | 3 | 1 | 20 | 69.97 | |
OC1=C(CCC#C)C=NS1 | C#CCCc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 40.9328 | 1.4145 | 3 | 1 | 17 | 33.12 |
CCN1C(CNC1=S)C#C | C#CC1CNC(=S)N1CC | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.27 |
CC(C)(C)C(=N)NC(N)=S | CC(C)(C)C(=N)NC(N)=S | true | CC(C)CC(C)C(C)(C)C | 159.258 | 47.1028 | 0.84297 | 2 | 3 | 23 | 61.9 | |
CC1NC(=S)N(O)C11CC1 | CC1NC(=S)N(O)C12CC2 | false | CC1CC(C)C2(CC2)C1C | S=C1NCC2(CC2)N1 | 158.226 | 40.7862 | 0.4868 | 2 | 2 | 20 | 35.5 |
CNCC1=C(O)C(Cl)=CN1 | CNCc1[nH]cc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.2312 | 1.0931 | 2 | 3 | 19 | 48.05 |
CN1N2CCC2=C(Cl)C1=N | Cn1c(=N)c(Cl)c2n1CC2 | false | CC1C(C)C2CCC2C1C | N=c1cc2n([nH]1)CC2 | 157.604 | 37.9717 | 0.51557 | 3 | 1 | 18 | 33.71 |
CC1OCC2=C1SC(C)=N2 | Cc1nc2c(s1)C(C)OC2 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)COC2 | 155.222 | 40.055 | 2.04272 | 3 | 0 | 19 | 22.12 |
CC1CS(=O)(=O)CNN=C1 | CC1C=NNCS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCC=NNC1 | 162.214 | 39.4455 | -0.4162 | 4 | 1 | 20 | 58.53 |
O=C1NN2C=CCN=C2S1 | O=C1NN2C=CCN=C2S1 | true | CC1CC2CCCCC2C1 | O=C1NN2C=CCN=C2S1 | 155.182 | 39.4037 | 0.5431 | 4 | 1 | 15 | 44.7 |
CC1(C)C2CN1CS2(=O)=O | CC1(C)C2CN1CS2(=O)=O | true | CC1(C)CC2CC1C2(C)C | O=S1(=O)CN2CC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
O=S1(=O)NCC2C=NNC12 | O=S1(=O)NCC2C=NNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2C=NNC21 | 161.186 | 35.8282 | -1.5493 | 4 | 2 | 17 | 70.56 |
CC(=O)NC(=C)S(N)(=O)=O | C=C(NC(C)=O)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.186 | 36.0639 | -1.1178 | 3 | 2 | 18 | 89.26 | |
CC1=NCC2=CC(=O)SN12 | CC1=NCc2cc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)C=NC2 | 154.194 | 40.79 | 0.6899 | 4 | 0 | 16 | 34.36 |
CCN(C)C(=S)NCCN | CCN(C)C(=S)NCCN | true | CCCCC(C)C(C)CC | 161.274 | 47.9591 | -0.2287 | 2 | 2 | 25 | 41.29 | |
CC1CNS(=O)(=O)C1(C)C | CC1CNS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
ClC1=COC2=C1NNC=C2 | Clc1coc2c1NNC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2occc2NN1 | 156.572 | 39.5104 | 1.8338 | 3 | 2 | 15 | 37.2 |
CC=CC1=CC(Cl)=CC=N1 | CC=Cc1cc(Cl)ccn1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 153.612 | 43.955 | 2.7681 | 1 | 0 | 18 | 12.89 |
CC1=CC=C(C#N)C(Cl)=C1 | Cc1ccc(C#N)c(Cl)c1 | false | CCC1CCC(C)CC1C | c1ccccc1 | 151.596 | 40.904 | 2.5201 | 1 | 0 | 16 | 23.79 |
CC1=NNS(=O)(=O)C1C=C | C=CC1C(C)=NNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CC=NN1 | 160.198 | 39.1495 | -0.1501 | 3 | 1 | 18 | 58.53 |
CC(N)CC1=CC(Cl)=CO1 | CC(N)Cc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 159.616 | 41.0714 | 1.8227 | 2 | 1 | 20 | 39.16 |
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