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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(C#C)C1=NSC=C1N | C#CC(N)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.21 | 42.2878 | 0.3583 | 4 | 2 | 17 | 64.93 |
NN1C=NC2CC2S1(=O)=O | NN1C=NC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NC=NC2CC21 | 161.186 | 35.6312 | -1.3253 | 4 | 1 | 17 | 75.76 |
NC(=S)NN1CC=CC1=O | NC(=S)NN1CC=CC1=O | true | CC(C)CC1CCCC1C | O=C1C=CCN1 | 157.198 | 40.7741 | -0.867 | 2 | 2 | 17 | 58.36 |
CC1=NN2C=CSC2=C1N | Cc1nn2ccsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sccn2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
NS(=O)(=O)C=CC#CC=O | NS(=O)(=O)C=CC#CC=O | true | CCCCCCC(C)(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
CNC1=CN(C=N)C(=O)S1 | CNc1cn(C=N)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 157.198 | 42.3074 | 0.40667 | 5 | 2 | 17 | 57.88 |
CC1NC(=S)NOC1CN | CC1NC(=S)NOC1CN | true | CCC1CCC(C)CC1C | S=C1NCCON1 | 161.23 | 42.2588 | -0.8885 | 3 | 3 | 21 | 59.31 |
CC1(N)CNC2=CSC=C12 | CC1(N)CNc2cscc21 | false | CC1(C)CCC2CCCC21 | c1scc2c1CCN2 | 154.238 | 44.3481 | 1.3475 | 3 | 2 | 20 | 38.05 |
CC1=CC(Cl)=C2CNC2=N1 | Cc1cc(Cl)c2c(n1)NC2 | false | CC1CC(C)C2CCC2C1 | c1cnc2c(c1)CN2 | 154.6 | 41.3107 | 1.96892 | 2 | 1 | 17 | 24.92 |
NCC1=CC2=C(S1)N=CO2 | NCc1cc2ocnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CNS(=O)(=O)CC1CC1N | CNS(=O)(=O)CC1CC1N | true | CCC(C)(C)CC1CC1C | C1CC1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
CCC(C=O)C1=NC=NS1 | CCC(C=O)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 156.21 | 39.005 | 1.2306 | 4 | 0 | 18 | 42.85 |
C=C1C=CC2NC1S2(=O)=O | C=C1C=CC2NC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | C=C1C=CC2NC1S2(=O)=O | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 46.17 |
CNC(=S)N(C)CCCO | CNC(=S)N(C)CCCO | true | CCCCC(C)C(C)CC | 162.258 | 45.9905 | -0.1951 | 2 | 2 | 24 | 35.5 | |
O=S(=O)(C1CO1)C1COC1 | O=S(=O)(C1COC1)C1CO1 | false | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1COC1)C1CO1 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 55.9 |
CC1CC1C1=C(O)SC=N1 | CC1CC1c1ncsc1O | false | CC1CCCC1C1CC1C | c1nc(C2CC2)cs1 | 155.222 | 40.3008 | 1.9721 | 3 | 1 | 19 | 33.12 |
CNN=C1SN(C)C(O)=C1 | CNN=c1cc(O)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1cc[nH]s1 | 159.214 | 39.5775 | -0.1727 | 5 | 2 | 19 | 49.55 |
CC1=C2C(CC2=NS1)C=O | Cc1snc2c1C(C=O)C2 | false | CCC1CC2CCC(C)C12 | c1snc2c1CC2 | 153.206 | 39.36 | 1.29012 | 3 | 0 | 17 | 29.96 |
CC(O)C1=C(N)C(Cl)=CO1 | CC(O)c1occ(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 161.588 | 38.7642 | 1.5685 | 3 | 2 | 18 | 59.39 |
CNC(=S)N(N)C=COC | CNC(=S)N(N)C=COC | true | CCCCC(C)C(C)CC | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
CC1C2OCC1(C)S2(=O)=O | CC1C2OCC1(C)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2COC1C2 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
C1COC(C1)C1=NSC=N1 | c1nc(C2CCCO2)ns1 | false | C1CCC(C2CCCC2)C1 | c1nc(C2CCCO2)ns1 | 156.21 | 37.836 | 1.3896 | 4 | 0 | 18 | 35.01 |
NN1C=C(Cl)C=C(N)C1=O | Nc1cc(Cl)cn(N)c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 159.576 | 40.2748 | -0.2023 | 4 | 2 | 16 | 74.04 |
OC=CC1=C(SC=C1)C=C | C=Cc1sccc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 46.0728 | 2.9198 | 2 | 1 | 18 | 20.23 |
C(NC1CC1)C1=CSC=N1 | c1nc(CNC2CC2)cs1 | false | C1CCC(CCC2CC2)C1 | c1nc(CNC2CC2)cs1 | 154.238 | 41.9757 | 1.3951 | 3 | 1 | 20 | 24.92 |
CCC=CC1=NC(C)=CS1 | CCC=Cc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
NC(=N)C1=NC=CS1(=O)=O | N=C(N)C1=NC=CS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.17 | 37.4089 | -0.77953 | 4 | 2 | 15 | 96.37 |
OC1=C(Cl)C=CN1N1CC1 | Oc1c(Cl)ccn1N1CC1 | false | CC1CCC(C2CC2)C1C | c1ccn(N2CC2)c1 | 158.588 | 39.0578 | 0.7987 | 3 | 1 | 17 | 28.17 |
CN1CC1S(=O)(=O)CC#C | C#CCS(=O)(=O)C1CN1C | false | CCCC(C)(C)C1CC1C | C1CN1 | 159.21 | 39.0378 | -0.6941 | 3 | 0 | 19 | 37.15 |
COCC1CN1S(N)(=O)=O | COCC1CN1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 166.202 | 35.4772 | -1.4795 | 3 | 1 | 20 | 72.4 |
ClC1=CN=C2C=CCC2=C1 | Clc1cnc2c(c1)CC=C2 | false | CC1CCC2CCCC2C1 | C1=Cc2ncccc2C1 | 151.596 | 41.985 | 2.3043 | 1 | 0 | 16 | 12.89 |
C=C1NS(=O)(=O)N=CC1=C | C=C1C=NS(=O)(=O)NC1=C | false | CC1CCC(C)(C)CC1C | C=C1C=NS(=O)(=O)NC1=C | 158.182 | 38.8275 | -0.0249 | 2 | 1 | 16 | 58.53 |
O=S1(=O)CCC1CCC#N | N#CCCC1CCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 159.21 | 37.0388 | 0.47728 | 3 | 0 | 19 | 57.93 |
C=NN=C1C=CCS1(=O)=O | C=NN=C1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1C=CCS1(=O)=O | 158.182 | 39.9108 | -0.0149 | 4 | 0 | 16 | 58.86 |
O=S1(=O)OC=CC2CC1C2 | O=S1(=O)OC=CC2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)OC=CC2CC1C2 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
NN(C(N)=S)C1=CCOC1 | NC(=S)N(N)C1=CCOC1 | false | CC(C)C(C)C1CCCC1 | C1=CCOC1 | 159.214 | 41.7138 | -0.6802 | 3 | 2 | 19 | 64.51 |
CC(C)=CC1=NSC(=O)N1 | CC(C)=Cc1nsc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]cns1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
ON1CCCN(N=C)C1=S | C=NN1CCCN(O)C1=S | false | CCC1CCCC(C)C1C | S=C1NCCCN1 | 159.214 | 41.9625 | 0.2838 | 3 | 1 | 19 | 39.07 |
CN(C=O)C1=CNC=C1Cl | CN(C=O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 158.588 | 40.2697 | 1.2607 | 1 | 1 | 17 | 36.1 |
C=C1CS(=O)(=O)NN2CC12 | C=C1CS(=O)(=O)NN2CC12 | true | CC1CC(C)(C)CC2CC12 | C=C1CS(=O)(=O)NN2CC12 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
NC(=S)N1CC1C#CC#N | N#CC#CC1CN1C(N)=S | false | CCCCC1CC1C(C)C | C1CN1 | 151.194 | 40.6684 | -0.55882 | 2 | 1 | 15 | 52.82 |
COC1=CC(=N)NS1(=O)=O | COC1=CC(=N)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1C=CS(=O)(=O)N1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
O=CC1OC1S(=O)(=O)C#C | C#CS(=O)(=O)C1OC1C=O | false | CCC1CC1C(C)(C)CC | C1CO1 | 160.15 | 32.4778 | -1.0843 | 4 | 0 | 14 | 63.74 |
C=NNC1=NSC=C1C#C | C#Cc1csnc1NN=C | false | CCCC1CCCC1CC | c1cnsc1 | 151.194 | 43.2207 | 1.1519 | 4 | 1 | 15 | 37.28 |
CNC(C)C1=CC(=O)SN1 | CNC(C)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 158.226 | 42.4144 | 0.7168 | 3 | 2 | 20 | 44.89 |
CC#CC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)C#CC | false | CCCC(C)C(C)(C)CC | 156.162 | 36.2098 | -0.4582 | 3 | 0 | 14 | 51.21 | |
O=S1(=O)CN2C3CC2C1C3 | O=S1(=O)CN2C3CC2C1C3 | true | CC1(C)CC2C3CC2C1C3 | O=S1(=O)CN2C3CC2C1C3 | 159.21 | 36.2238 | -0.4125 | 3 | 0 | 19 | 37.38 |
C=C1CNC2=C(C1)N=CS2 | C=C1CNc2scnc2C1 | false | CC1CCC2CCCC2C1 | C=C1CNc2scnc2C1 | 152.222 | 43.4477 | 1.6673 | 3 | 1 | 18 | 24.92 |
N=CNCCS(=O)(=O)C#N | N#CS(=O)(=O)CCNC=N | false | CCCCCC(C)(C)CC | 161.186 | 36.1862 | -0.92105 | 4 | 2 | 17 | 93.81 | |
NC(=N)C#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CC(=N)N | false | CCC(C)(C)CCC(C)C | 158.182 | 38.8069 | -0.55843 | 3 | 2 | 16 | 84.01 | |
CCCON=CS(C)(=O)=O | CCCON=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.214 | 39.5788 | 0.4009 | 4 | 0 | 21 | 55.73 | |
CC(C)(CO)C1=NN=NS1 | CC(C)(CO)c1nnns1 | false | CCC(C)(C)C1CCCC1 | c1nnns1 | 159.214 | 37.8158 | 0.203 | 5 | 1 | 19 | 58.9 |
CC1C(N)C1OS(C)(=O)=O | CC1C(N)C1OS(C)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 165.214 | 36.8562 | -0.6918 | 4 | 1 | 21 | 69.39 |
CN1C(=N)C(N)=CS1(=O)=O | CN1C(=N)C(N)=CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 36.6799 | -0.96103 | 4 | 2 | 17 | 87.25 |
C1CC2C1CC1=C2SC=N1 | c1nc2c(s1)C1CCC1C2 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)C1CCC1C2 | 151.234 | 41.283 | 2.1928 | 2 | 0 | 19 | 12.89 |
NC(=S)N1CC1C1CC1O | NC(=S)N1CC1C1CC1O | true | CC(C)C1CC1C1CC1C | C1CC1C1CN1 | 158.226 | 41.3932 | -0.705 | 2 | 2 | 20 | 49.26 |
O=S1(=O)CC2(CO2)CCO1 | O=S1(=O)CC2(CCO1)CO2 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CC2(CCO1)CO2 | 164.182 | 33.0388 | -0.4945 | 4 | 0 | 18 | 55.9 |
CC(N)COC1=NC=CS1 | CC(N)COc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 158.226 | 41.2584 | 0.8691 | 4 | 1 | 20 | 48.14 |
C=NN=C1OC(=CS1)C#C | C#Cc1csc(=NN=C)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 152.178 | 39.632 | 0.8387 | 4 | 0 | 14 | 37.86 |
CC1=C(OCC#C)N=CS1 | C#CCOc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 41.179 | 1.46352 | 3 | 0 | 17 | 22.12 |
COC1=CC(=CS1)C(N)=O | COc1cc(C(N)=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 39.3889 | 0.8556 | 3 | 1 | 17 | 52.32 |
CCCCOC1=CSN=C1 | CCCCOc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.238 | 42.517 | 2.322 | 3 | 0 | 21 | 22.12 |
CN(C)C1=NC(=O)N(C)S1 | CN(C)c1nc(=O)n(C)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1ncs[nH]1 | 159.214 | 41.682 | -0.0922 | 5 | 0 | 19 | 38.13 |
C1NC2C1CC1=C2SN=C1 | c1nsc2c1CC1CNC21 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1CC1CNC21 | 152.222 | 40.0517 | 0.9597 | 3 | 1 | 18 | 24.92 |
CCN=C1SN(C)C(C)=N1 | CCN=c1nc(C)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1nc[nH]s1 | 157.242 | 41.926 | 0.71062 | 4 | 0 | 21 | 30.18 |
CC12CCN1C=CS2(=O)=O | CC12CCN1C=CS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)C=CN2CCC21 | 159.21 | 37.7878 | 0.3079 | 3 | 0 | 19 | 37.38 |
ON=CC=CC1=NSC=N1 | ON=CC=Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.182 | 39.2215 | 1.0113 | 5 | 1 | 15 | 58.37 |
CNC(=S)N1C=CC=C1O | CNC(=S)n1cccc1O | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 156.21 | 43.1525 | 0.5461 | 3 | 2 | 18 | 37.19 |
CC(C)C1=CC(=O)SN1N | CC(C)c1cc(=O)sn1N | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 158.226 | 42.8184 | 0.747 | 4 | 1 | 20 | 48.02 |
O1C=CC=NC2=C1SN=C2 | C1=COc2sncc2N=C1 | false | C1CCC2CCCC2CC1 | C1=COc2sncc2N=C1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
CNC(C)C(O)S(N)(=O)=O | CNC(C)C(O)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.218 | 37.6357 | -1.7988 | 4 | 3 | 22 | 92.42 | |
CCC1=CC2=NSC=C2N1 | CCc1cc2nscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2nscc2[nH]1 | 152.222 | 43.3487 | 2.1868 | 2 | 1 | 18 | 28.68 |
CC(=C)CC1=CNC(=O)S1 | C=C(C)Cc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 43.4577 | 1.555 | 2 | 1 | 19 | 32.86 |
OS(=O)(=O)CCC1CCC1 | O=S(=O)(O)CCC1CCC1 | false | CC(C)(C)CCC1CCC1 | C1CCC1 | 164.226 | 38.3736 | 1.0644 | 2 | 1 | 22 | 54.37 |
OC1CC1C1=CNC(=O)S1 | O=c1[nH]cc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]cc(C2CC2)s1 | 157.194 | 38.3045 | 0.2846 | 3 | 2 | 17 | 53.09 |
O=CC1=C2N=CSC2=CS1 | O=Cc1scc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
NC1=CNC(NC=O)=C1Cl | Nc1c[nH]c(NC=O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 39.9018 | 0.8186 | 2 | 3 | 16 | 70.91 |
COC1=CSC2=C1COC2 | COc1csc2c1COC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 156.206 | 39.364 | 1.7869 | 3 | 0 | 18 | 18.46 |
OC1(CCC1)C1=CSC=C1 | OC1(c2ccsc2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CCC2)cs1 | 154.234 | 42.0668 | 2.1196 | 2 | 1 | 20 | 20.23 |
OC1=CC=C(S1)C#CC=O | O=CC#Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.174 | 38.9258 | 1.0041 | 3 | 1 | 14 | 37.3 |
CCN(C=N)C1=NSC=C1 | CCN(C=N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
S=C1NNC2(CC2)C=CN1 | S=C1NC=CC2(CC2)NN1 | false | CC1CCCC2(CC1)CC2 | S=C1NC=CC2(CC2)NN1 | 155.226 | 43.1101 | 0.015 | 2 | 3 | 19 | 36.09 |
CC1C(O)CC1NC(N)=S | CC1C(O)CC1NC(N)=S | true | CC(C)CC1CC(C)C1C | C1CCC1 | 160.242 | 43.4969 | -0.4111 | 2 | 3 | 22 | 58.28 |
CC(N1CC1C)S(C)(=O)=O | CC1CN1C(C)S(C)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CN1 | 163.242 | 40.4738 | 0.0811 | 3 | 0 | 23 | 37.15 |
O=C1SNC2=C1C=CC2=O | O=C1C=Cc2c1[nH]sc2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2c1[nH]sc2=O | 153.162 | 38.3042 | 0.6459 | 3 | 1 | 13 | 49.93 |
CC1=C(SC(=O)O1)C1CC1 | Cc1oc(=O)sc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1occ(C2CC2)s1 | 156.206 | 39.567 | 1.88712 | 3 | 0 | 18 | 30.21 |
CNCC(=C)S(=O)(=O)OC | C=C(CNC)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 | |
CCN1SC(=NOC)N=C1 | CCn1cnc(=NOC)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 159.214 | 38.35 | 0.4266 | 5 | 0 | 19 | 39.41 |
CC1N=C(CO)NS1(=O)=O | CC1N=C(CO)NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CN=CN1 | 164.186 | 36.0383 | -1.3438 | 4 | 2 | 18 | 78.76 |
COS(=O)(=O)NN=CC=C | C=CC=NNS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 164.186 | 37.7535 | -0.361 | 4 | 1 | 18 | 67.76 | |
CC1NC2=CSC=C2C1=O | CC1Nc2cscc2C1=O | false | CC1CC2CCCC2C1C | O=C1CNc2cscc21 | 153.206 | 41.7342 | 1.7448 | 3 | 1 | 17 | 29.1 |
CCOCC1=NOC=C1Cl | CCOCc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 161.588 | 36.843 | 1.8645 | 3 | 0 | 18 | 35.26 |
CCC1=C(CC=O)SN=C1 | CCc1cnsc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 41.26 | 1.4469 | 3 | 0 | 19 | 29.96 |
COC(=C)NS(=O)(=O)C=C | C=CS(=O)(=O)NC(=C)OC | false | CCC(C)CC(C)(C)CC | 163.198 | 38.4015 | 0.1669 | 3 | 1 | 19 | 55.4 | |
CC1=C(Cl)C=CC(=N)C=C1 | Cc1ccc(=N)ccc1Cl | false | CC1CCC(C)C(C)CC1 | N=c1cccccc1 | 153.612 | 42.0437 | 2.12789 | 1 | 1 | 18 | 23.85 |
COC(=CC)C1=CC=NS1 | CC=C(OC)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
CN=C1SN(C)C(C=C)=N1 | C=Cc1nc(=NC)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 155.226 | 42.663 | 0.6551 | 4 | 0 | 19 | 30.18 |
COC(C)C1=CSC(=O)N1 | COC(C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.3637 | 1.1438 | 3 | 1 | 19 | 42.09 |
CCC(C)NS(=O)(=O)CC | CCC(C)NS(=O)(=O)CC | true | CCC(C)CC(C)(C)CC | 165.258 | 42.3495 | 0.7242 | 2 | 1 | 25 | 46.17 | |
CC1=C(C)C(C=NO)=NS1 | Cc1snc(C=NO)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 40.9685 | 1.56804 | 4 | 1 | 18 | 45.48 |
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