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=C1CC2=C(CO1)SC=N2 | C=C1Cc2ncsc2CO1 | false | CC1CCC2CCCC2C1 | C=C1Cc2ncsc2CO1 | 153.206 | 39.747 | 1.7295 | 3 | 0 | 17 | 22.12 |
CC1OC1CC1=NSC=C1 | CC1OC1Cc1ccsn1 | false | CC1CC1CC1CCCC1 | c1cc(CC2CO2)ns1 | 155.222 | 40.153 | 1.4729 | 3 | 0 | 19 | 25.42 |
CC(C#N)C1=CC=C(O)S1 | CC(C#N)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.206 | 40.0118 | 2.08078 | 3 | 1 | 17 | 44.02 |
C=CC=NN=C1OC=CS1 | C=CC=NN=c1occs1 | false | CCCCCC1CCCC1 | N=c1occs1 | 154.194 | 40.837 | 1.4136 | 4 | 0 | 16 | 37.86 |
CC1CCC1OS(C)(=O)=O | CC1CCC1OS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CCC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
C=NN=CS(=O)(=O)CC#C | C#CCS(=O)(=O)C=NN=C | false | CCCCC(C)(C)CCC | 158.182 | 40.6608 | -0.3217 | 4 | 0 | 16 | 58.86 | |
C=NNCS(=O)(=O)N1CC1 | C=NNCS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.54 |
NC(=N)C=CC1=NC=CS1 | N=C(N)C=Cc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
O=S1(=O)CNCCCNN1 | O=S1(=O)CNCCCNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CNCCCNN1 | 165.218 | 37.5449 | -1.6388 | 4 | 3 | 21 | 70.23 |
C#CCCCC1=NSN=C1 | C#CCCCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 152.222 | 41.68 | 1.494 | 3 | 0 | 18 | 25.78 |
NC(=N)CC1NCS1(=O)=O | N=C(N)CC1NCS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CNC1 | 163.202 | 37.2416 | -1.38593 | 4 | 3 | 19 | 96.04 |
CCN(C(C)=C)C(=S)NN | C=C(C)N(CC)C(=S)NN | false | CCC(C)C(CC)C(C)C | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 | |
CC1CCOC2=C1N=CS2 | CC1CCOc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)OCCC2 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
CNNS(=O)(=O)C(=C)C=O | C=C(C=O)S(=O)(=O)NNC | false | CCCC(C)(C)C(C)CC | 164.186 | 36.3192 | -1.2472 | 4 | 2 | 18 | 75.27 | |
CC1=C(C)C=CNC(=S)N1 | CC1=C(C)NC(=S)NC=C1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CC=CN1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
CC1NN=CC2=NSC=C12 | CC1NN=Cc2nscc21 | false | CC1CCCC2CCCC12 | C1=NNCc2csnc21 | 153.21 | 41.2587 | 1.1412 | 4 | 1 | 17 | 37.28 |
COC1CC1(C)S(O)(=O)=O | COC1CC1(C)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 63.6 |
CNC(=O)CCNC(N)=S | CNC(=O)CCNC(N)=S | true | CCC(C)CCCC(C)C | 161.23 | 43.4718 | -1.0443 | 2 | 3 | 21 | 67.15 | |
C=CC1=NC2=CSC=C2N1 | C=Cc1nc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
C1C2OCC3=C(SN=C3)C12 | c1nsc2c1COC1CC21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1COC1CC21 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 22.12 |
OS(=O)(=O)C1=CC2NC2C1 | O=S(=O)(O)C1=CC2NC2C1 | false | CC(C)(C)C1CC2CC2C1 | C1=CC2NC2C1 | 161.182 | 34.9603 | -0.4978 | 3 | 2 | 17 | 76.31 |
CCC(CS(N)(=O)=O)C=O | CCC(C=O)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.214 | 37.8192 | -0.5 | 3 | 1 | 21 | 77.23 | |
OC1=C(Cl)C2=C(NC=C2)S1 | Oc1sc2[nH]ccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 173.624 | 42.8505 | 2.5884 | 2 | 2 | 14 | 36.02 |
CON=C1SN(N)C=C1C | CON=c1sn(N)cc1C | false | CCCC1CC(C)CC1C | N=c1cc[nH]s1 | 159.214 | 39.7684 | 0.03392 | 5 | 1 | 19 | 52.54 |
CC=CC(N)C1=CC=NS1 | CC=CC(N)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
ClC1=C2NC3CC3N2N=C1 | Clc1cnn2c1NC1CC12 | false | CC1CCC2C1CC1CC12 | c1cc2n(n1)C1CC1N2 | 155.588 | 38.3017 | 1.2754 | 3 | 1 | 16 | 29.85 |
C=C1CS(=O)(=O)C2NCC12 | C=C1CS(=O)(=O)C2NCC12 | true | CC1CC(C)(C)C2CCC12 | C=C1CS(=O)(=O)C2NCC12 | 159.21 | 38.2075 | -0.4835 | 3 | 1 | 19 | 46.17 |
CC1NC(=S)NCC1C=O | CC1NC(=S)NCC1C=O | true | CCC1CCC(C)CC1C | S=C1NCCCN1 | 158.226 | 42.7524 | -0.3323 | 2 | 2 | 20 | 41.13 |
CC1=C2N=CN=C2SN1O | Cc1c2ncnc-2sn1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]sc-2n1 | 155.182 | 36.4425 | 0.99012 | 5 | 1 | 15 | 50.94 |
CC(CC=O)C1=CSC=C1 | CC(CC=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.234 | 43.415 | 2.4406 | 2 | 0 | 20 | 17.07 |
ON1C=C(Cl)C=C1C1CC1 | On1cc(Cl)cc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CC2)c1 | 157.6 | 38.6015 | 2.2562 | 2 | 1 | 18 | 25.16 |
C=CC1=NNS(=O)(=O)C1=O | C=CC1=NNS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1C=NNS1(=O)=O | 160.154 | 34.6945 | -1.012 | 4 | 1 | 14 | 75.6 |
C1C=CC=C1C1=NSN=N1 | C1=CCC(c2nnsn2)=C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2nnsn2)=C1 | 151.194 | 39.438 | 1.2764 | 4 | 0 | 15 | 38.67 |
CCN1SC(=O)C(C=C)=C1 | C=Cc1cn(CC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 155.222 | 44.344 | 1.5727 | 3 | 0 | 19 | 22 |
OC1CNCS(=O)(=O)C1=C | C=C1C(O)CNCS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCNCS1(=O)=O | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
CN(N)C(=O)C1=CSC=N1 | CN(N)C(=O)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 38.3949 | 0.0888 | 4 | 1 | 17 | 59.22 |
ClC1=CC=CN(C=C)C1=N | C=Cn1cccc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cccc[nH]1 | 154.6 | 41.6837 | 1.72147 | 2 | 1 | 17 | 28.78 |
CC12NC(CS1(=O)=O)C2=O | CC12NC(CS1(=O)=O)C2=O | true | CC1C2CC(C)(C)C1(C)C2 | O=C1C2CS(=O)(=O)C1N2 | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
CCN1CC1CS(C)(=O)=O | CCN1CC1CS(C)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CN1 | 163.242 | 40.7458 | -0.2649 | 3 | 0 | 23 | 37.15 |
CC(N)(CN)C1=CC=CS1 | CC(N)(CN)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 156.254 | 44.9128 | 0.8807 | 3 | 2 | 22 | 52.04 |
C=C1C=CC2CC2S1(=O)=O | C=C1C=CC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | C=C1C=CC2CC2S1(=O)=O | 156.206 | 39.0948 | 0.8732 | 2 | 0 | 18 | 34.14 |
NS(=O)(=O)C1CCC(=N)N1 | N=C1CCC(S(N)(=O)=O)N1 | false | CC1CCC(C(C)(C)C)C1 | N=C1CCCN1 | 163.202 | 36.9916 | -1.03833 | 3 | 3 | 19 | 96.04 |
ON=CC1=CN=CC(Cl)=C1 | ON=Cc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 156.572 | 38.6275 | 1.5431 | 3 | 1 | 15 | 45.48 |
COC1C=CC2=NSN=C12 | COC1C=Cc2nsnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nsnc2C1 | 154.194 | 38.693 | 1.2524 | 4 | 0 | 16 | 35.01 |
CC1=NC(CC=NO)=CS1 | Cc1nc(CC=NO)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 40.8335 | 1.45402 | 4 | 1 | 18 | 45.48 |
CC=C1C(=N)N=CS1(=O)=O | CC=C1C(=N)N=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C(=N)N=CS1(=O)=O | 158.182 | 38.8955 | 0.32417 | 3 | 1 | 16 | 70.35 |
O=C1CC2=C(CN1)SN=C2 | O=C1Cc2cnsc2CN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2cnsc2CN1 | 154.194 | 37.6647 | 0.3154 | 3 | 1 | 16 | 41.99 |
CNCCC1=CNSC1=O | CNCCc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 158.226 | 42.5704 | 0.1983 | 3 | 2 | 20 | 44.89 |
O=CC#CC1CS(=O)(=O)C1 | O=CC#CC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 158.178 | 35.9838 | -0.7667 | 3 | 0 | 16 | 51.21 |
OC1C=CC(=N)NS1(=O)=O | N=C1C=CC(O)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | N=C1C=CCS(=O)(=O)N1 | 162.17 | 34.929 | -1.22873 | 4 | 3 | 16 | 90.25 |
CC1CN1C(=N)S(N)(=O)=O | CC1CN1C(=N)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CN1 | 163.202 | 37.0019 | -1.08623 | 3 | 2 | 19 | 87.02 |
CN(C)C1=CSC=C1C#C | C#Cc1cscc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.234 | 46.581 | 1.7954 | 2 | 0 | 19 | 3.24 |
CS(=O)(=O)OC1CC1CN | CS(=O)(=O)OC1CC1CN | true | CCC1CC1CC(C)(C)C | C1CC1 | 165.214 | 36.8782 | -0.6902 | 4 | 1 | 21 | 69.39 |
CC1=C(SN=N1)C1CCO1 | Cc1nnsc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1nnsc1C1CCO1 | 156.21 | 37.956 | 1.30792 | 4 | 0 | 18 | 35.01 |
CC(CN1CC1)NC(N)=S | CC(CN1CC1)NC(N)=S | true | CC(C)CC(C)CC1CC1 | C1CN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.06 |
NC1C2CN2C2=C1C=NS2 | NC1c2cnsc2N2CC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CC1CN21 | 153.21 | 40.1764 | 0.3451 | 4 | 1 | 17 | 41.92 |
OC(=O)C#CC1=CSC=C1 | O=C(O)C#Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 152.174 | 38.8328 | 1.1842 | 2 | 1 | 14 | 37.3 |
CC1C2NC2S(=O)(=O)C1C | CC1C2NC2S(=O)(=O)C1C | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2NC21 | 161.226 | 38.2575 | -0.2627 | 3 | 1 | 21 | 56.08 |
OCC1=CC2=C(NN=N2)S1 | OCc1cc2nn[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2nn[nH]c2s1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
CC(CO)C1=CSN=C1N | CC(CO)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 42.0272 | 0.8211 | 4 | 2 | 20 | 59.14 |
CC(N)=CS(=O)(=O)C1CO1 | CC(N)=CS(=O)(=O)C1CO1 | true | CC(C)CC(C)(C)C1CC1 | C1CO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 72.69 |
CCC1NC(=S)N(N)C=C1 | CCC1C=CN(N)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
CCCC1=C(C=C)C=CS1 | C=Cc1ccsc1CCC | false | CCCC1CCCC1CC | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
NCC1=C2CNC2=C(N)S1 | NCc1sc(N)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 155.226 | 43.9495 | 0.7145 | 4 | 3 | 19 | 64.07 |
ON1SN=C2CCCN=C12 | ON1SN=C2CCCN=C21 | false | CC1CCC2CCCCC12 | C1CN=C2NSN=C2C1 | 157.198 | 40.1875 | 0.8877 | 5 | 1 | 17 | 48.19 |
CC1=CC(Cl)=CC=C1NN | Cc1cc(Cl)ccc1NN | false | CCC1CCC(C)CC1C | c1ccccc1 | 156.616 | 43.9991 | 1.93402 | 2 | 2 | 19 | 38.05 |
CC1=C2NC(=N)OC2=NS1 | Cc1snc2oc(=N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2csnc2o1 | 155.182 | 36.8284 | 1.00529 | 4 | 2 | 15 | 65.67 |
CC1CNC2=C(N1)C=CS2 | CC1CNc2sccc2N1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)NCCN2 | 154.238 | 45.8934 | 1.974 | 3 | 2 | 20 | 24.06 |
C1C2CC1C1=C(O2)SC=N1 | c1nc2c(s1)OC1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nc2c(s1)OC1CC2C1 | 153.206 | 38.505 | 1.7815 | 3 | 0 | 17 | 22.12 |
CCC1=C(Cl)C(N)=C(C)N1 | CCc1[nH]c(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.3301 | 2.12112 | 1 | 2 | 21 | 41.81 |
CC1=CC2=CSN=C2N=N1 | Cc1cc2csnc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2csnc2nn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
O=CN1CCC2=C1C=NS2 | O=CN1CCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1NCC2 | 154.194 | 39.228 | 0.662 | 3 | 0 | 16 | 33.2 |
CCCC(=C)N(C)C(N)=S | C=C(CCC)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 158.27 | 48.5964 | 1.4756 | 1 | 1 | 24 | 29.26 | |
CC(C)C(C)C1=CSC=C1 | CC(C)C(C)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 154.278 | 47.572 | 3.5076 | 1 | 0 | 24 | 0 |
CCC1=C(Cl)C(=O)N(N)N1 | CCc1[nH]n(N)c(=O)c1Cl | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 39.5911 | 0.106 | 3 | 2 | 18 | 63.81 |
CC1=C(NC=O)C=C(O)S1 | Cc1sc(O)cc1NC=O | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.194 | 40.4075 | 1.33042 | 3 | 2 | 17 | 49.33 |
O=S(=O)(C#N)C1=CC=CC1 | N#CS(=O)(=O)C1=CC=CC1 | false | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
CCOC1=C(C)SN=C1C | CCOc1c(C)nsc1C | false | CCCC1C(C)CCC1C | c1cnsc1 | 157.238 | 42.757 | 2.15864 | 3 | 0 | 21 | 22.12 |
O=CC1=CSC2=C1SC=N2 | O=Cc1csc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2sccc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
ON(C1CC1)C(=S)NN=C | C=NNC(=S)N(O)C1CC1 | false | CCCC(C)C(C)C1CC1 | C1CC1 | 159.214 | 41.9302 | 0.3301 | 3 | 2 | 19 | 47.86 |
CC#CC1NC1S(N)(=O)=O | CC#CC1NC1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 82.1 |
CC1CC11NC(=S)NC1=N | CC1CC12NC(=S)NC2=N | false | CC1CC(C)C2(C1)CC2C | N=C1NC(=S)NC12CC2 | 155.226 | 43.1081 | 0.21997 | 2 | 3 | 19 | 47.91 |
COC1CN(C1)S(C)(=O)=O | COC1CN(S(C)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 165.214 | 37.2138 | -0.7234 | 3 | 0 | 21 | 46.61 |
CC1OCC2CC2S1(=O)=O | CC1OCC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)COCC2CC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CC1C(C=O)=CCS1(=O)=O | CC1C(C=O)=CCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
NS(=O)(=O)COCC1CN1 | NS(=O)(=O)COCC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 91.33 |
CN=CNS(=O)(=O)N(C)C | CN=CNS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 165.218 | 40.1585 | -0.9595 | 3 | 1 | 21 | 61.77 | |
CC1=C(OC=C1)S(O)(=O)=O | Cc1ccoc1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 162.166 | 33.2596 | 0.83472 | 3 | 1 | 16 | 67.51 |
COC1=C(SC(=N)N1)C=C | C=Cc1sc(=N)[nH]c1OC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 156.21 | 41.1674 | 1.20727 | 3 | 2 | 18 | 48.87 |
NC1=NC2=C(NCCC2)S1 | Nc1nc2c(s1)NCCC2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)NCCC2 | 155.226 | 43.3371 | 1.0834 | 4 | 2 | 19 | 50.94 |
ClC1=CN(C=N)C(=O)C=C1 | N=Cn1cc(Cl)ccc1=O | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 156.572 | 39.8937 | 0.95687 | 3 | 1 | 15 | 45.85 |
CC(=O)C1=CNS(=O)(=O)C1 | CC(=O)C1=CNS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CCC=C1CCOS1(=O)=O | CCC=C1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CCOS1(=O)=O | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
C1CNC(C1)C1=NN=CS1 | c1nnc(C2CCCN2)s1 | false | C1CCC(C2CCCC2)C1 | c1nnc(C2CCCN2)s1 | 155.226 | 39.8867 | 0.9626 | 4 | 1 | 19 | 37.81 |
CC(=C)S(=O)(=O)C(C)(C)O | C=C(C)S(=O)(=O)C(C)(C)O | false | CC(C)C(C)(C)C(C)(C)C | 164.226 | 40.0316 | 0.6632 | 3 | 1 | 22 | 54.37 | |
CC1=C2C(NN=C2N)=CS1 | Cc1scc2[nH]nc(N)c12 | false | CC1CCC2CCC(C)C12 | c1n[nH]c2cscc12 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
NN1C(=O)SC2=C1NCC2 | Nn1c2c(sc1=O)CCN2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)CCN2 | 157.198 | 40.9231 | -0.4084 | 5 | 2 | 17 | 60.05 |
NN1C=C(Cl)C(O)=CC1=N | N=c1cc(O)c(Cl)cn1N | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 159.576 | 37.1119 | 0.04037 | 4 | 3 | 16 | 75.03 |
C=C(CC#C)C1=CSN=N1 | C#CCC(=C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
CC1=CC2=CC(Cl)=CN2N1 | Cc1cc2cc(Cl)cn2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2cc[nH]n2c1 | 154.6 | 41.4947 | 2.22922 | 1 | 1 | 17 | 20.2 |
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