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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)S(=O)(=O)CNC | CCC(C)S(=O)(=O)CNC | true | CCCC(C)(C)C(C)CC | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 | |
O=S(=O)(CC1CN1)C1CO1 | O=S(=O)(CC1CN1)C1CO1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(CC1CN1)C1CO1 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 68.61 |
CC(C)NC1=NN=C(C)S1 | Cc1nnc(NC(C)C)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 157.242 | 43.4047 | 1.66682 | 4 | 1 | 21 | 37.81 |
CC(O)S(=O)(=O)NCC#C | C#CCNS(=O)(=O)C(C)O | false | CCCCC(C)(C)C(C)C | 163.198 | 37.4363 | -1.1227 | 3 | 2 | 19 | 66.4 | |
NN1C=C2SC=CN2C1=O | Nn1cc2sccn2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]cc2sccn12 | 155.182 | 39.6844 | -0.1237 | 5 | 1 | 15 | 52.43 |
CNC1=C(N)SC(=N1)C#C | C#Cc1nc(NC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.21 | 44.0081 | 0.7483 | 4 | 2 | 17 | 50.94 |
CC(=O)NNCS(C)(=O)=O | CC(=O)NNCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.202 | 36.6632 | -1.3708 | 4 | 2 | 20 | 75.27 | |
NC1=COC2=C1C(Cl)=CO2 | Nc1coc2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccoc2o1 | 157.556 | 37.9024 | 2.2614 | 3 | 1 | 14 | 52.3 |
OC1=CSN2C=C(Cl)C=C12 | Oc1csn2cc(Cl)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 173.624 | 41.9488 | 2.3598 | 3 | 1 | 14 | 24.64 |
C=C1CCC2=C(O1)SN=N2 | C=C1CCc2nnsc2O1 | false | CC1CCC2CCCC2C1 | C=C1CCc2nnsc2O1 | 154.194 | 37.998 | 1.3768 | 4 | 0 | 16 | 35.01 |
CC1=CSC(OC=NN)=N1 | Cc1csc(OC=NN)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 40.1584 | 0.73232 | 5 | 1 | 17 | 60.5 |
C=CC(=N)NC(=S)NC=O | C=CC(=N)NC(=S)NC=O | true | CCCC(C)CC(C)CC | 157.198 | 42.8571 | -0.22983 | 3 | 3 | 17 | 64.98 | |
CNC1=CC(=NC)N(C)S1 | CN=c1cc(NC)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 157.242 | 44.3237 | 0.6588 | 4 | 1 | 21 | 29.32 |
N=CN1NCS(=O)(=O)C=C1 | N=CN1C=CS(=O)(=O)CN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CNNC1 | 161.186 | 36.6852 | -0.74283 | 4 | 2 | 17 | 73.26 |
CN(CC#C)C1=NC=CS1 | C#CCN(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 152.222 | 44.217 | 1.2125 | 3 | 0 | 18 | 16.13 |
NCC1=CC2=C(COC2)S1 | NCc1cc2c(s1)COC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)COC2 | 155.222 | 40.7034 | 1.237 | 3 | 1 | 19 | 35.25 |
CC(=C)C(=C)NC(=S)NN | C=C(C)C(=C)NC(=S)NN | false | CCC(C)CC(C)C(C)C | 157.242 | 47.0108 | 0.414 | 2 | 3 | 21 | 50.08 | |
CCC1CC1C1=NC=CS1 | CCC1CC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)n1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
NCC1=COC2=C1N=CS2 | NCc1coc2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CCC1CC(C)OS1(=O)=O | CCC1CC(C)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCO1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
NC1CN2C1CCS2(=O)=O | NC1CN2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)CCC2CCN21 | 162.214 | 36.8732 | -1.2686 | 3 | 1 | 20 | 63.4 |
COC1=CS(=O)(=O)CCC1 | COC1=CS(=O)(=O)CCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
NC1=CSC(O)=C1C1CC1 | Nc1csc(O)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)cs1 | 155.222 | 42.3712 | 1.9133 | 3 | 2 | 19 | 46.25 |
O=CC1=CC2=C(CCO2)S1 | O=Cc1cc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCO2 | 154.19 | 38.9055 | 1.4955 | 3 | 0 | 16 | 26.3 |
ON=CCC1NCS1(=O)=O | O=S1(=O)CNC1CC=NO | false | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 164.186 | 35.606 | -0.8619 | 5 | 2 | 18 | 78.76 |
NS(=O)(=O)NC=CCC#N | N#CCC=CNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.186 | 35.6129 | -0.79312 | 3 | 2 | 17 | 95.98 | |
O=C1NN=C(CC2CN2)S1 | O=c1[nH]nc(CC2CN2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]nc(CC2CN2)s1 | 157.198 | 38.2294 | -0.6543 | 4 | 2 | 17 | 67.69 |
CCC1NN(C=C1)C(N)=S | CCC1C=CN(C(N)=S)N1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
C#CC1=C(SN=C1)C1CC1 | C#Cc1cnsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)sn1 | 149.218 | 42.024 | 2.0018 | 2 | 0 | 17 | 12.89 |
C=CCNC1COS1(=O)=O | C=CCNC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
ClC1=C(CC2CO2)SN=C1 | Clc1cnsc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)sn1 | 175.64 | 40.568 | 1.7378 | 3 | 0 | 16 | 25.42 |
C#CCON=C1NN=CS1 | C#CCON=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 155.182 | 36.8127 | -0.0633 | 4 | 1 | 15 | 50.27 |
CN1C2CC2(C)NNC1=S | CN1C(=S)NNC2(C)CC12 | false | CC1CCC2(C)CC2C1C | S=C1NNC2CC2N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CN(CCO)CS(N)(=O)=O | CN(CCO)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 168.218 | 37.69 | -1.8435 | 4 | 2 | 22 | 83.63 | |
OC1CCC2=C1SC(O)=C2 | Oc1cc2c(s1)C(O)CC2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 156.206 | 39.2646 | 1.4333 | 3 | 2 | 18 | 40.46 |
CCC1OC2=C(O1)N=CS2 | CCC1Oc2ncsc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCO2 | 157.194 | 37.449 | 1.6504 | 4 | 0 | 17 | 31.35 |
CCCS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)CCC | false | CCCC(C)(C)C(C)CC | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
OCC=NNS(=O)(=O)C=C | C=CS(=O)(=O)NN=CCO | false | CCCCCC(C)(C)CC | 164.186 | 37.8303 | -0.9726 | 4 | 2 | 18 | 78.76 | |
CC(=NN)C1=NC=C(O)S1 | CC(=NN)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 40.1772 | 0.5314 | 5 | 2 | 17 | 71.5 |
CC1CNC(=S)NCC1C | CC1CNC(=S)NCC1C | true | CC1CCC(C)C(C)CC1 | S=C1NCCCCN1 | 158.27 | 46.9314 | 0.7363 | 1 | 2 | 24 | 24.06 |
NC(=S)N1NC(C=O)C=C1 | NC(=S)N1C=CC(C=O)N1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 157.198 | 40.7521 | -0.8686 | 3 | 2 | 17 | 58.36 |
C=CC(C#N)C1=CC=NS1 | C=CC(C#N)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 150.206 | 40.665 | 1.93628 | 3 | 0 | 16 | 36.68 |
NC1=CSC(=C1Cl)[N+]([O-])=O | Nc1csc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 178.6 | 40.3958 | 1.8919 | 4 | 1 | 13 | 69.16 |
O=S1(=O)OC2=CC=CC=C12 | O=S1(=O)Oc2ccccc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Oc2ccccc21 | 156.162 | 34.2558 | 0.7677 | 3 | 0 | 14 | 43.37 |
CC=CC(C)=CNC(N)=S | CC=CC(C)=CNC(N)=S | true | CCCC(C)CCC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
N=C1CC2CS(=O)(=O)N2N1 | N=C1CC2CS(=O)(=O)N2N1 | true | CC1CC2CC(C)(C)C2C1 | N=C1CC2CS(=O)(=O)N2N1 | 161.186 | 34.8932 | -1.11403 | 3 | 2 | 17 | 73.26 |
O=S1(=O)CC(N1)(C#C)C#C | C#CC1(C#C)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 155.178 | 37.3195 | -1.0754 | 2 | 1 | 15 | 46.17 |
OC1=CC(CON=C)=CS1 | C=NOCc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.3218 | 1.5859 | 4 | 1 | 17 | 41.82 |
ClC1=CC=C(CC=C)C=C1 | C=CCc1ccc(Cl)cc1 | false | CCCC1CCC(C)CC1 | c1ccccc1 | 152.624 | 45.353 | 3.0685 | 0 | 0 | 19 | 0 |
CCOS(=O)(=O)NC(C)C | CCOS(=O)(=O)NC(C)C | true | CCCC(C)(C)CC(C)C | 167.23 | 38.8175 | 0.2657 | 3 | 1 | 23 | 55.4 | |
CC1CC2OS(=O)(=O)CC12 | CC1CC2OS(=O)(=O)CC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2CCC2O1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC(C)N1CS(=O)(=O)C1C | CC(C)N1CS(=O)(=O)C1C | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CNC1 | 163.242 | 40.2238 | 0.4287 | 3 | 0 | 23 | 37.38 |
OCS(=O)(=O)CC(O)C=C | C=CC(O)CS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 166.198 | 37.0764 | -1.1021 | 4 | 2 | 20 | 74.6 | |
CC1=C(C)C(=NS1)C(N)=O | Cc1snc(C(N)=O)c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 156.21 | 40.1059 | 0.85884 | 3 | 1 | 18 | 55.98 |
CN(C(C)=O)C1=CC=CS1 | CC(=O)N(C)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.222 | 43.403 | 1.7308 | 2 | 0 | 19 | 20.31 |
CN1C2C=COC2S1(=O)=O | CN1C2C=COC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2C=COC21 | 161.182 | 34.4838 | -0.4998 | 3 | 0 | 17 | 46.61 |
CC(=CNN=C)S(N)(=O)=O | C=NNC=C(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.202 | 39.5489 | -0.6586 | 4 | 2 | 19 | 84.55 | |
ON=CCCC1=CN=CS1 | ON=CCCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 40.7135 | 1.5357 | 4 | 1 | 18 | 45.48 |
CCC1=NC(NS1)=NOC | CCc1nc(=NOC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 159.214 | 38.4147 | 0.4957 | 4 | 1 | 19 | 50.27 |
O=S1(=O)NNCC2COC12 | O=S1(=O)NNCC2COC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NNCC2COC21 | 164.186 | 33.2882 | -1.6035 | 4 | 2 | 18 | 67.43 |
CN(N)C(=S)NC1COC1 | CN(N)C(=S)NC1COC1 | true | CC(C)C(C)CC1CCC1 | C1COC1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
CN1CC2=C(C1)N=C(N)S2 | CN1Cc2nc(N)sc2C1 | false | CC1CC2CC(C)CC2C1 | c1nc2c(s1)CNC2 | 155.226 | 41.6974 | 0.6707 | 4 | 1 | 19 | 42.15 |
COS(=O)(=O)C1(N)CC1N | COS(=O)(=O)C1(N)CC1N | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 166.202 | 35.4396 | -1.6514 | 5 | 2 | 20 | 95.41 |
CC1=NSC(CNC=N)=C1 | Cc1cc(CNC=N)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.226 | 42.4744 | 1.14819 | 3 | 2 | 19 | 48.77 |
N=CNS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)NC=N | false | CCCCC(C)(C)CCC | 158.182 | 38.8122 | -0.34023 | 3 | 2 | 16 | 70.02 | |
CC#CC1=NS(=O)(=O)C=N1 | CC#CC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 156.166 | 38.2968 | -0.2201 | 3 | 0 | 14 | 58.86 |
CC1CS(=O)(=O)C2CC2O1 | CC1CS(=O)(=O)C2CC2O1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CCOC2CC21 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 43.37 |
C=C1C=NN2C1CS2(=O)=O | C=C1C=NN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1C=NN2C1CS2(=O)=O | 158.182 | 37.0458 | -0.444 | 3 | 0 | 16 | 49.74 |
NC1=CSC2=C1C(N)=NO2 | Nc1csc2onc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnoc2s1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
O1C=NC2=C(SC=N2)C=N1 | C1=NOC=Nc2ncsc21 | false | C1CCC2CCCC2CC1 | C1=NOC=Nc2ncsc21 | 153.166 | 38.945 | 1.167 | 5 | 0 | 13 | 46.84 |
CC1C2NS(=O)(=O)C1C2C | CC1C2NS(=O)(=O)C1C2C | true | CC1C2CC(C)(C)C1C2C | O=S1(=O)NC2CC1C2 | 161.226 | 37.9595 | -0.0576 | 2 | 1 | 21 | 46.17 |
CC1CN2C(O)=CSC2=N1 | CC1CN2C(O)=CSC2=N1 | true | CC1CC2CCC(C)C2C1 | C1=CN2CCN=C2S1 | 156.21 | 41.9058 | 1.1502 | 4 | 1 | 18 | 35.83 |
NC1=C(O)C2=C(N1)N=CS2 | Nc1[nH]c2ncsc2c1O | false | CC1CC2CCCC2C1C | c1cc2scnc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CNCC(=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(=C)CNC | false | CCCC(C)C(C)(C)CC | 161.226 | 42.1835 | 0.2778 | 3 | 1 | 21 | 46.17 | |
NC1=C(SC=N1)C(=C)C=C | C=CC(=C)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
CC1=CC2OC2S(=O)(=O)N1 | CC1=CC2OC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)NC=CC2OC21 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 58.7 |
CC1=C(C=CS1)C(C)(C)N | Cc1sccc1C(C)(C)N | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 155.266 | 46.2694 | 2.25032 | 2 | 1 | 23 | 26.02 |
CCC(O)C1=CSC(=N)N1 | CCC(O)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 39.7752 | 0.99907 | 3 | 3 | 20 | 59.87 |
O=S1(=O)NCCC1CC#N | N#CCC1CCNS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 160.198 | 35.5575 | -0.40822 | 3 | 1 | 18 | 69.96 |
C=CC1C(=O)C=CS1(=O)=O | C=CC1C(=O)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1C=CS(=O)(=O)C1 | 158.178 | 37.0518 | 0.0522 | 3 | 0 | 16 | 51.21 |
CC(=C)NS(=O)(=O)NC=C | C=CNS(=O)(=O)NC(=C)C | false | CCCC(C)(C)CC(C)C | 162.214 | 40.2022 | 0.0875 | 2 | 2 | 20 | 58.2 | |
CN=C1SNC(CC#N)=C1 | CN=c1cc(CC#N)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 153.21 | 39.4737 | 0.67278 | 3 | 1 | 17 | 51.94 |
CC1=CC(C=C)=C(Cl)C=N1 | C=Cc1cc(C)ncc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CC1=NC2=C(NC(=O)N2)S1 | Cc1nc2[nH]c(=O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ncsc2[nH]1 | 155.182 | 39.3284 | 0.62112 | 3 | 2 | 15 | 61.54 |
C=C1CS(=O)(=O)OC=CO1 | C=C1CS(=O)(=O)OC=CO1 | true | CC1CCCCC(C)(C)C1 | C=C1CS(=O)(=O)OC=CO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
OC1CCN(C=N)S1(=O)=O | N=CN1CCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 164.186 | 35.0333 | -1.05263 | 4 | 2 | 18 | 81.46 |
CCOS(=O)(=O)NCCN | CCOS(=O)(=O)NCCN | true | CCCCC(C)(C)CCC | 168.218 | 37.6029 | -1.184 | 4 | 2 | 22 | 81.42 | |
NC1=C2CN=CN2C(=O)S1 | Nc1sc(=O)n2c1CN=C2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1C=NC2 | 155.182 | 40.5854 | -0.118 | 5 | 1 | 15 | 60.38 |
ClC1=C2CNC1=CC=C2Cl | Clc1ccc2c(Cl)c1CN2 | false | CC1CCC2CCC1C2C | c1cc2cc(c1)NC2 | 174.03 | 43.7887 | 2.9189 | 1 | 1 | 15 | 12.03 |
C=CC1=CS(=O)(=O)CCN1 | C=CC1=CS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 159.21 | 40.0695 | 0.0318 | 3 | 1 | 19 | 46.17 |
CC1=C(C=C)C(NN)=NS1 | C=Cc1c(NN)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.226 | 44.7521 | 1.38012 | 4 | 2 | 19 | 50.94 |
CC1OC2C1COS2(=O)=O | CC1OC2C1COS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)OCC2COC21 | 164.182 | 32.6968 | -0.2926 | 4 | 0 | 18 | 52.6 |
C1CC=C(C1)C1=NSC=N1 | C1=C(c2ncsn2)CCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ncsn2)CCC1 | 152.222 | 41.737 | 2.1054 | 3 | 0 | 18 | 25.78 |
C=CC1=CC2=C(S1)N=NO2 | C=Cc1cc2onnc2s1 | false | CCC1CC2CCCC2C1 | c1cc2onnc2s1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CCC1CC1S(=O)(=O)NO | CCC1CC1S(=O)(=O)NO | true | CCC1CC1C(C)(C)CC | C1CC1 | 165.214 | 36.028 | 0.0935 | 3 | 2 | 21 | 66.4 |
CCNS(=O)(=O)N(C)NC | CCNS(=O)(=O)N(C)NC | true | CCCC(C)(C)C(C)CC | 167.234 | 39.4192 | -1.0931 | 3 | 2 | 23 | 61.44 | |
NC1C2OC2C2=C1C=CS2 | NC1c2ccsc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)C1OC1C2 | 153.206 | 38.8614 | 1.2014 | 3 | 1 | 17 | 38.55 |
CC1=CC2=C(N1)SC(=N)N2 | Cc1cc2[nH]c(=N)sc2[nH]1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2cc[nH]c2s1 | 153.21 | 41.1181 | 1.34539 | 2 | 3 | 17 | 55.43 |
NC1=CN=C2C=C(O)SN12 | Nc1cnc2cc(O)sn12 | false | CC1CC2CCC(C)C2C1 | c1cn2sccc2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
CC1=CNC(CC#C)=C1Cl | C#CCc1[nH]cc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 153.612 | 43.0767 | 2.15222 | 0 | 1 | 18 | 15.79 |
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