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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1CN(C=O)C(=S)N1 | NCC1CN(C=O)C(=S)N1 | true | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 58.36 |
O=CC1NC1S(=O)(=O)C#C | C#CS(=O)(=O)C1NC1C=O | false | CCC1CC1C(C)(C)CC | C1CN1 | 159.166 | 34.5285 | -1.5113 | 4 | 1 | 15 | 73.15 |
CCN1NCC(O)S1(=O)=O | CCN1NCC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.3093 | -1.5253 | 4 | 2 | 20 | 69.64 |
CC1=NN=C(S1)C1(O)CC1 | Cc1nnc(C2(O)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1nnc(C2CC2)s1 | 156.21 | 37.7768 | 0.82792 | 4 | 1 | 18 | 46.01 |
C=CC=CS(=O)(=O)NC=N | C=CC=CS(=O)(=O)NC=N | true | CCCCC(C)(C)CCC | 160.198 | 40.1762 | 0.21257 | 3 | 2 | 18 | 70.02 | |
N=C1NCC2=CC(=O)SN12 | N=C1NCc2cc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | N=C1NCc2cc(=O)sn21 | 155.182 | 38.5434 | -0.20413 | 4 | 2 | 15 | 57.88 |
CC1=CC2=C(S1)N=C(N)S2 | Cc1cc2sc(N)nc2s1 | false | CC1CC2CC(C)CC2C1 | c1nc2sccc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CC1OS(=O)(=O)CC2CC12 | CC1OS(=O)(=O)CC2CC21 | false | CC1CC(C)(C)CC2CC12 | O=S1(=O)CC2CC2CO1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC1CCN2N=CC(Cl)=C12 | CC1CCn2ncc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(n1)CCC2 | 156.616 | 40.269 | 2.0437 | 2 | 0 | 19 | 17.82 |
C=NNC1CCNS1(=O)=O | C=NNC1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
CS(=O)(=O)C=CC(=O)C=O | CS(=O)(=O)C=CC(=O)C=O | true | CCC(C)CCC(C)(C)C | 162.166 | 35.0548 | -0.6873 | 4 | 0 | 16 | 68.28 | |
C#CC1CN=C2SC=NN12 | C#CC1CN=C2SC=NN21 | false | CCC1CCC2CCCC12 | C1=NN2CCN=C2S1 | 151.194 | 42.845 | 0.3499 | 4 | 0 | 15 | 27.96 |
CC1=CCNC(=S)NOC1 | CC1=CCNC(=S)NOC1 | true | CC1CCCC(C)CCC1 | S=C1NCC=CCON1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
O=CCCC1=CSC(=O)N1 | O=CCCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
ClC1=C(OC(C=C)=C1)C#N | C=Cc1cc(Cl)c(C#N)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 153.568 | 38.524 | 2.44768 | 2 | 0 | 14 | 36.93 |
CNS(=O)(=O)NCCCO | CNS(=O)(=O)NCCCO | true | CCCCCC(C)(C)CC | 168.218 | 37.685 | -1.5774 | 3 | 3 | 22 | 78.43 | |
COC1=CSC(NC=N)=C1 | COc1csc(NC=N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 43.2774 | 1.77567 | 3 | 2 | 18 | 45.11 |
CC1C2NNC(=S)NC12C | CC1C2NNC(=S)NC12C | true | CC1CCC2C(C)C2(C)C1 | S=C1NNC2CC2N1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
CC(C=C)C1=C(C)C=NS1 | C=CC(C)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.25 | 45.463 | 2.74102 | 2 | 0 | 21 | 12.89 |
O=S1(=O)NC2CC2C2CN12 | O=S1(=O)NC2CC2C2CN21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)NC2CC2C2CN21 | 160.198 | 34.4445 | -1.0929 | 2 | 1 | 18 | 49.18 |
COC(C)CC1=CN=NS1 | COC(C)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 158.226 | 40.084 | 1.1155 | 4 | 0 | 20 | 35.01 |
NC1=CSC2=C1NC=C2O | Nc1csc2c(O)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
NC(=S)N1OCC2CCC12 | NC(=S)N1OCC2CCC21 | false | CC(C)C1CCC2CCC21 | C1CC2NOCC12 | 158.226 | 41.0884 | 0.2558 | 2 | 1 | 20 | 38.49 |
NN1CCCC(O)S1(=O)=O | NN1CCCC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCCCN1 | 166.202 | 35.054 | -1.3959 | 4 | 2 | 20 | 83.63 |
CC(C)N1C=C(O)C(Cl)=C1 | CC(C)n1cc(O)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 159.616 | 41.4918 | 2.428 | 2 | 1 | 20 | 25.16 |
S=C1NCC2(CN2)CON1 | S=C1NCC2(CN2)CON1 | true | CC1CCCC2(CC1)CC2 | S=C1NCC2(CN2)CON1 | 159.214 | 40.4221 | -1.2623 | 3 | 3 | 19 | 55.23 |
ON1C(=N)SN=C1C1CC1 | N=c1snc(C2CC2)n1O | false | CC1CCC(C2CC2)C1C | N=c1[nH]c(C2CC2)ns1 | 157.198 | 35.1182 | 0.53877 | 5 | 2 | 17 | 61.9 |
CN=C1CCNS(=O)(=O)N1 | CN=C1CCNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | N=C1CCNS(=O)(=O)N1 | 163.202 | 38.0342 | -1.1576 | 3 | 2 | 19 | 70.56 |
CC1NC2C1C=CS2(=O)=O | CC1NC2C1C=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)C=CC2CNC21 | 159.21 | 37.9355 | -0.1375 | 3 | 1 | 19 | 46.17 |
CC(N)(C#C)C1=CN=CS1 | C#CC(C)(N)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 152.222 | 42.4864 | 0.9502 | 3 | 1 | 18 | 38.91 |
COCC#CC1=NN=CS1 | COCC#Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 154.194 | 38.663 | 0.536 | 4 | 0 | 16 | 35.01 |
CC(CC#C)S(=O)(=O)C#C | C#CCC(C)S(=O)(=O)C#C | false | CCCC(C)C(C)(C)CC | 156.206 | 40.6648 | 0.4037 | 2 | 0 | 18 | 34.14 | |
CC(=C)CNCS(C)(=O)=O | C=C(C)CNCS(C)(=O)=O | false | CC(C)CCCC(C)(C)C | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CN(C1CC1(C)C)C(N)=S | CN(C(N)=S)C1CC1(C)C | false | CC(C)C(C)C1CC1(C)C | C1CC1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.26 |
CNC1=C(SC=C1)C(N)=N | CNc1ccsc1C(=N)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.226 | 44.8818 | 1.07387 | 3 | 3 | 19 | 61.9 |
CC(C)(C)C1COS1(=O)=O | CC(C)(C)C1COS1(=O)=O | true | CC(C)(C)C1CCC1(C)C | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CNC(=O)NS(=O)(=O)C=C | C=CS(=O)(=O)NC(=O)NC | false | CCC(C)CC(C)(C)CC | 164.186 | 36.7082 | -0.6113 | 3 | 2 | 18 | 75.27 | |
ON1C(C=C)=CCS1(=O)=O | C=CC1=CCS(=O)(=O)N1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
C#CC1=CSC(CC#N)=N1 | C#Cc1csc(CC#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
CC1=NNC2=C(N1)SC=C2 | CC1=NNc2ccsc2N1 | false | CC1CCC2CCCC2C1 | C1=NNc2ccsc2N1 | 153.21 | 44.6734 | 1.9189 | 4 | 2 | 17 | 36.42 |
CC(C#CC#C)S(O)(=O)=O | C#CC#CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 158.178 | 37.6196 | -0.1007 | 2 | 1 | 16 | 54.37 | |
CC1=COC2=C1SC=C2O | Cc1coc2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
OS(=O)(=O)CC1CC1C#N | N#CC1CC1CS(=O)(=O)O | false | CCC1CC1CC(C)(C)C | C1CC1 | 161.182 | 33.6256 | 0.03388 | 3 | 1 | 17 | 78.16 |
O=S1(=O)N=CC2=C1CCC2 | O=S1(=O)N=CC2=C1CCC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)N=CC2=C1CCC2 | 157.194 | 38.2888 | 0.8386 | 2 | 0 | 17 | 46.5 |
COC(C=C)C1=NN=CS1 | C=CC(OC)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 156.21 | 39.856 | 1.4116 | 4 | 0 | 18 | 35.01 |
O=S1(=O)CC(CN1)C1CO1 | O=S1(=O)CC(C2CO2)CN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CO2)CN1 | 163.198 | 35.0195 | -1.0656 | 3 | 1 | 19 | 58.7 |
CC(O)CN1C=NSC1=N | CC(O)Cn1cnsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]cns1 | 159.214 | 37.6395 | -0.19513 | 5 | 2 | 19 | 61.9 |
CC1NC1C1=C(C)SN=C1 | Cc1sncc1C1NC1C | false | CC1CCCC1C1CC1C | c1nscc1C1CN1 | 154.238 | 42.1897 | 1.48432 | 3 | 1 | 20 | 34.83 |
NC1=C2CON=CC2=CS1 | Nc1scc2c1CON=C2 | false | CC1CCC2CCCCC12 | C1=NOCc2cscc21 | 154.194 | 41.1144 | 1.1944 | 4 | 1 | 16 | 47.61 |
CCC1=CC(=CS1)C(C)C | CCc1cc(C(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 154.278 | 47.786 | 3.4339 | 1 | 0 | 24 | 0 |
CC1N=CN=CNS1(=O)=O | CC1N=CN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CN=CN=CN1 | 161.186 | 38.5015 | -0.678 | 4 | 1 | 17 | 70.89 |
NC1=NN=C(OC2CC2)S1 | Nc1nnc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1nnc(OC2CC2)s1 | 157.198 | 37.9714 | 0.6615 | 5 | 1 | 17 | 61.03 |
CON1C(CNC1=S)C=C | C=CC1CNC(=S)N1OC | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 158.226 | 43.4337 | 0.2925 | 2 | 1 | 20 | 24.5 |
CC(CN)C1=CSC(C)=N1 | Cc1nc(C(C)CN)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.254 | 44.3204 | 1.51372 | 3 | 1 | 22 | 38.91 |
OC=C(C#C)C1=CC=CS1 | C#CC(=CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 150.202 | 43.7578 | 2.2802 | 2 | 1 | 16 | 20.23 |
CCCCNC1=CSC=C1 | CCCCNc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.266 | 47.7167 | 2.9601 | 2 | 1 | 23 | 12.03 |
CC1=C(O)C=CC(Cl)=C1O | Cc1c(O)ccc(Cl)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 158.584 | 39.5186 | 2.05962 | 2 | 2 | 17 | 40.46 |
OCC1=NNC2=CSN=C12 | OCc1n[nH]c2csnc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2csnc12 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
CC=CC1=C2OCC2=NS1 | CC=Cc1snc2c1OC2 | false | CCCC1CCC2CCC12 | c1snc2c1OC2 | 153.206 | 41.154 | 2.0686 | 3 | 0 | 17 | 22.12 |
O=S1(=O)NN=C2OC=CC12 | O=S1(=O)NN=C2OC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2OC=CC21 | 160.154 | 33.5035 | -0.8546 | 4 | 1 | 14 | 67.76 |
CC12CCC(C=C1)S2(=O)=O | CC12C=CC(CC1)S2(=O)=O | false | CC12CCC(CC1)C2(C)C | O=S1(=O)C2C=CC1CC2 | 158.222 | 39.4868 | 0.8921 | 2 | 0 | 20 | 34.14 |
ClC1=CC=NN2CCN=C12 | ClC1=CC=NN2CCN=C12 | true | CC1CCCC2CCCC12 | C1=CC2=NCCN2N=C1 | 155.588 | 41.436 | 0.8226 | 3 | 0 | 16 | 27.96 |
OC(=O)CC1CCS1(=O)=O | O=C(O)CC1CCS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 164.182 | 34.4446 | -0.3518 | 3 | 1 | 18 | 71.44 |
OCC1=CSC(O)=C1C=C | C=Cc1c(CO)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.206 | 41.9976 | 1.589 | 3 | 2 | 18 | 40.46 |
CNC1=NOC2=C1SC=C2 | CNc1noc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2oncc2s1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CCOC1(C)CNS1(=O)=O | CCOC1(C)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 36.9535 | -0.3279 | 3 | 1 | 21 | 55.4 |
CCC1(CC)OCS1(=O)=O | CCC1(CC)OCS1(=O)=O | true | CCC1(CC)CCC1(C)C | O=S1(=O)COC1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CC1=C(SN=C1NO)C=C | C=Cc1snc(NO)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 156.21 | 42.3512 | 1.89562 | 4 | 2 | 18 | 45.15 |
CCC(=O)OC1=NC=CS1 | CCC(=O)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.194 | 38.04 | 1.4585 | 4 | 0 | 17 | 39.19 |
CC=C(C#C)C1=NN=NS1 | C#CC(=CC)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 151.194 | 40.188 | 0.9696 | 4 | 0 | 15 | 38.67 |
CC1CC2CC1N2C(N)=S | CC1CC2CC1N2C(N)=S | true | CC(C)C1C2CC(C)C1C2 | C1CC2CC1N2 | 156.254 | 44.5984 | 0.7127 | 1 | 1 | 22 | 29.26 |
CC1=C(N=CS1)N1CCC1 | Cc1scnc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1nc(N2CCC2)cs1 | 154.238 | 43.681 | 1.66162 | 3 | 0 | 20 | 16.13 |
COCC1=NSN=C1CN | COCc1nsnc1CN | false | CCCC1CCCC1CC | c1cnsn1 | 159.214 | 38.5134 | 0.1432 | 5 | 1 | 19 | 61.03 |
CC=CC1=C(C)C(O)=CS1 | CC=Cc1scc(O)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
O=C1CNC1C1=CN=CS1 | O=C1CNC1c1cncs1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1cncs1 | 154.194 | 37.8647 | 0.3565 | 4 | 1 | 16 | 41.99 |
CC1COS(=O)(=O)C1CN | CC1COS(=O)(=O)C1CN | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.8782 | -0.6902 | 4 | 1 | 21 | 69.39 |
CCC1OC1C1=CSC=N1 | CCC1OC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CO2)cs1 | 155.222 | 40.019 | 1.993 | 3 | 0 | 19 | 25.42 |
COC1CC2=C(O1)SN=C2 | COC1Cc2cnsc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCO2 | 157.194 | 37.243 | 1.0505 | 4 | 0 | 17 | 31.35 |
CC#CCOC1=NN=CS1 | CC#CCOc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 154.194 | 38.854 | 0.9402 | 4 | 0 | 16 | 35.01 |
CCOC(C)S(=O)(=O)NN | CCOC(C)S(=O)(=O)NN | true | CCCC(C)C(C)(C)CC | 168.218 | 37.3309 | -0.838 | 4 | 2 | 22 | 81.42 | |
CC1=C(N)SC2=C1COC2 | Cc1c(N)sc2c1COC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)COC2 | 155.222 | 41.9614 | 1.66892 | 3 | 1 | 19 | 35.25 |
O=S1(=O)CC2CCC3C1N23 | O=S1(=O)CC2CCC3C1N23 | true | CC1(C)CC2CCC3C2C31 | O=S1(=O)CC2CCC3C1N23 | 159.21 | 36.2238 | -0.4125 | 3 | 0 | 19 | 37.15 |
CC1NC(=S)NOCC1=C | C=C1CONC(=S)NC1C | false | CC1CCCC(C)C(C)C1 | C=C1CNC(=S)NOC1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
OC1=C(CC2CC2)SC=N1 | Oc1ncsc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1ncc(CC2CC2)s1 | 155.222 | 40.2068 | 1.8012 | 3 | 1 | 19 | 33.12 |
CN1SC(=O)C2=C1C=NN2 | Cn1sc(=O)c2[nH]ncc21 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2cn[nH]c12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CNC(=NC)C1=CC=NS1 | CN=C(NC)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.226 | 43.6347 | 0.7389 | 3 | 1 | 19 | 37.28 |
CCNCC1=CC(Cl)=CN1 | CCNCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.632 | 43.1834 | 1.7776 | 1 | 2 | 21 | 27.82 |
C=C1NCC2=C1C(=O)SN2 | C=C1NCc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | C=C1NCc2[nH]sc(=O)c21 | 154.194 | 40.8134 | 0.5103 | 3 | 2 | 16 | 44.89 |
N#CC1CCC2=C1N=NS2 | N#CC1CCc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 151.194 | 36.584 | 1.09148 | 4 | 0 | 15 | 49.57 |
CN1N=CC2OC2S1(=O)=O | CN1N=CC2OC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NN=CC2OC21 | 162.17 | 33.8358 | -1.0277 | 4 | 0 | 16 | 62.27 |
CC12OC1CS(=O)(=O)C2O | CC12OC1CS(=O)(=O)C2O | true | CC1C(C)(C)CC2CC21C | O=S1(=O)CC2OC2C1 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 66.9 |
C=NNCS(=O)(=O)C1CN1 | C=NNCS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.202 | 38.2622 | -1.5068 | 5 | 2 | 19 | 80.47 |
CCC1CCC2=C1SC=N2 | CCC1CCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
CC1N(C)C(=S)NC11CC1 | CC1N(C)C(=S)NC12CC2 | false | CC1CC2(CC2)C(C)C1C | S=C1NCC2(CC2)N1 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CC1CN(N(C)C)C(=S)N1 | CC1CN(N(C)C)C(=S)N1 | true | CC1CC(C)C(C(C)C)C1 | S=C1NCCN1 | 159.258 | 45.5887 | 0.0416 | 2 | 1 | 23 | 18.51 |
CC1=NNCCNS1(=O)=O | CC1=NNCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=NNCCN1 | 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
CC12CN1S(=O)(=O)C=CC2 | CC12CC=CS(=O)(=O)N1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)C=CCC2CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.15 |
ClC1=CN2CC(=N)NC2=C1 | N=C1Cn2cc(Cl)cc2N1 | false | CC1CC2CC(C)CC2C1 | N=C1Cn2cccc2N1 | 155.588 | 40.7914 | 1.54427 | 2 | 2 | 16 | 40.81 |
NC1=C(N=C(S1)C=C)C#N | C=Cc1nc(C#N)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.194 | 41.3324 | 1.23998 | 4 | 1 | 15 | 62.7 |
COC=CNC(=S)NN=C | C=NNC(=S)NC=COC | false | CCCCCC(C)CCC | 159.214 | 44.5674 | 0.1837 | 3 | 2 | 19 | 45.65 |
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