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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=CN(C=O)C=C1Cl | COc1cn(C=O)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 159.572 | 38.1425 | 1.1884 | 3 | 0 | 16 | 31.23 |
C1CN2C1CC1=C2N=CS1 | c1nc2c(s1)CC1CCN21 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)CC1CCN21 | 152.222 | 41.569 | 1.2779 | 3 | 0 | 18 | 16.13 |
CCN=C1SN=CN1OC | CCN=c1sncn1OC | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 159.214 | 38.712 | -0.0764 | 5 | 0 | 19 | 39.41 |
C1NC2=C3C=CSN3N=C12 | c1cc2c3c(nn2s1)CN3 | false | C1CC2CC3CCC3C2C1 | c1cc2c3c(nn2s1)CN3 | 151.194 | 40.3957 | 1.3213 | 4 | 1 | 15 | 29.33 |
C(N1CCC1)C1=NC=CS1 | c1csc(CN2CCC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(CN2CCC2)n1 | 154.238 | 42.008 | 1.3488 | 3 | 0 | 20 | 16.13 |
OS(=O)(=O)CC1CN=CN1 | O=S(=O)(O)CC1CN=CN1 | false | CC(C)(C)CC1CCCC1 | C1=NCCN1 | 164.186 | 36.6983 | -1.1257 | 4 | 2 | 18 | 78.76 |
C=CC1CCCCS1(=O)=O | C=CC1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CC1CS(=O)(=O)OC=NN1 | CC1CS(=O)(=O)OC=NN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCNN=CO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
CC1CN(C)CS(=O)(=O)N1 | CC1CN(C)CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CNCCN1 | 164.23 | 39.0145 | -0.8028 | 3 | 1 | 22 | 49.41 |
NC1CCC2=C1C=C(O)S2 | NC1CCc2sc(O)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 155.222 | 41.2332 | 1.3997 | 3 | 2 | 19 | 46.25 |
CNC1=CC=C(S1)C1CN1 | CNc1ccc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 154.238 | 44.6094 | 1.4341 | 3 | 2 | 20 | 33.97 |
CNC(=S)NC1CC1C=C | C=CC1CC1NC(=S)NC | false | CCC(C)CC1CC1CC | C1CC1 | 156.254 | 46.8854 | 0.6548 | 1 | 2 | 22 | 24.06 |
OC1=CSN=C1CC1CC1 | Oc1csnc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)ns1 | 155.222 | 40.2068 | 1.8012 | 3 | 1 | 19 | 33.12 |
NC1=C(NC2CC2)N=CS1 | Nc1scnc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1nc(NC2CC2)cs1 | 155.226 | 43.1711 | 1.2996 | 4 | 2 | 19 | 50.94 |
COS(=O)(=O)C#CC1CC1 | COS(=O)(=O)C#CC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 160.194 | 36.4288 | 0.3335 | 3 | 0 | 18 | 43.37 |
CC(C)C1=C(O)C(C)=NS1 | Cc1nsc(C(C)C)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.238 | 42.6048 | 2.28052 | 3 | 1 | 21 | 33.12 |
CCCNC1=C(Cl)C=CN1 | CCCNc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 158.632 | 44.5834 | 2.49 | 1 | 2 | 21 | 27.82 |
CC#CC1=C(Cl)C(C)=CS1 | CC#Cc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 170.664 | 46.618 | 3.08132 | 1 | 0 | 17 | 0 |
OC1=C(O)C2=CSC=C2N1 | Oc1[nH]c2cscc2c1O | false | CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 155.178 | 39.5053 | 1.6406 | 3 | 3 | 15 | 56.25 |
OC1CS(=O)(=O)C(O)C=C1 | O=S1(=O)CC(O)C=CC1O | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=CCC1 | 164.182 | 34.9404 | -1.3497 | 4 | 2 | 18 | 74.6 |
CCN(NC)C(=S)N1CC1 | CCN(NC)C(=S)N1CC1 | true | CCC(CC)C(C)C1CC1 | C1CN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.28 |
O=C1OC(C=CC#C)=NS1 | C#CC=Cc1nsc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1ocns1 | 153.162 | 38.517 | 0.7427 | 4 | 0 | 13 | 43.1 |
O=C1C=CSN1C=CC#N | N#CC=Cn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 152.178 | 39.522 | 0.90408 | 4 | 0 | 14 | 45.79 |
NCC1=CSC(=C1)C(O)=O | NCc1csc(C(=O)O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 39.1697 | 0.905 | 3 | 2 | 17 | 63.32 |
COCC1CN(N)C(=S)N1 | COCC1CN(N)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
CN1C(=N)OC2=C1SC=N2 | Cn1c(=N)oc2ncsc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2scnc2o1 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
CC(=C)C1=NNC(=S)NO1 | C=C(C)C1=NNC(=S)NO1 | false | CC1CCC(C(C)C)CC1 | S=C1NN=CON1 | 157.198 | 42.2034 | 0.2853 | 3 | 2 | 17 | 45.65 |
CC=CC(C)(C)NC(N)=S | CC=CC(C)(C)NC(N)=S | true | CCCC(C)(C)CC(C)C | 158.27 | 48.8141 | 1.1743 | 1 | 2 | 24 | 38.05 | |
NC(=S)NCC#CC1CO1 | NC(=S)NCC#CC1CO1 | true | CC(C)CCCCC1CC1 | C1CO1 | 156.21 | 42.3041 | -0.7782 | 2 | 2 | 18 | 50.58 |
C=NN1CCN(C=O)C1=S | C=NN1CCN(C=O)C1=S | true | CCC1CCC(CC)C1C | S=C1NCCN1 | 157.198 | 41.623 | -0.3391 | 3 | 0 | 17 | 35.91 |
CCNCC1=NOC=C1Cl | CCNCc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 160.604 | 38.8937 | 1.4375 | 3 | 1 | 19 | 38.06 |
C#CC1OC1C1=NN=CS1 | C#CC1OC1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(C2CO2)s1 | 152.178 | 36.356 | 0.6112 | 4 | 0 | 14 | 38.31 |
N=CNC1=NC(=CS1)C#N | N#Cc1csc(NC=N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.182 | 39.2354 | 1.03375 | 4 | 2 | 14 | 72.56 |
C=COC1=NSC(C=C)=N1 | C=COc1nsc(C=C)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 40.825 | 1.7034 | 4 | 0 | 16 | 35.01 |
CC(=C)C1=NC(CO)=NS1 | C=C(C)c1nc(CO)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 156.21 | 40.5398 | 1.0635 | 4 | 1 | 18 | 46.01 |
CC1CCN(C)NS1(=O)=O | CC1CCN(C)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CCC1=C(C)SC(NC)=C1 | CCc1cc(NC)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.266 | 47.9807 | 2.66062 | 2 | 1 | 23 | 12.03 |
OS(=O)(=O)C(C=C)=CC=O | C=CC(=CC=O)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 | |
CC1CC1(C)ONC(N)=S | CC1CC1(C)ONC(N)=S | true | CC(C)CCC1(C)CC1C | C1CC1 | 160.242 | 43.1921 | 0.5497 | 2 | 2 | 22 | 47.28 |
CC1C(=O)OC2=CSN=C12 | CC1C(=O)Oc2csnc21 | false | CC1CC2CCCC2C1C | O=C1Cc2nscc2O1 | 155.178 | 36.164 | 1.1656 | 4 | 0 | 15 | 39.19 |
CNCS(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)CNC | false | CCCC(C)(C)CC(C)C | 164.23 | 40.7962 | -0.3837 | 3 | 2 | 22 | 58.2 | |
CC12CCC1S(=O)(=O)CC2 | CC12CCC1S(=O)(=O)CC2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)CCC2CCC21 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
NC1=CNC(S1)=NCC=O | Nc1c[nH]c(=NCC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.5761 | -0.242 | 4 | 2 | 17 | 71.24 |
CC(=C)C1=CC(N)=C(O)S1 | C=C(C)c1cc(N)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
CCCC1=C(C=O)N=CS1 | CCCc1scnc1C=O | false | CCCC1CCCC1CC | c1cscn1 | 155.222 | 41.4965 | 1.9081 | 3 | 0 | 19 | 29.96 |
CC(C)=CC1=C(O)SC=N1 | CC(C)=Cc1ncsc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
CC1=CC=CC(Cl)=C1NO | Cc1cccc(Cl)c1NO | false | CCC1C(C)CCCC1C | c1ccccc1 | 157.6 | 41.5982 | 2.44952 | 2 | 2 | 18 | 32.26 |
CC1=NC(=C)CS(=O)(=O)N1 | C=C1CS(=O)(=O)NC(C)=N1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CS(=O)(=O)NC=N1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC1CCN1S(=O)(=O)CN | CC1CCN1S(=O)(=O)CN | true | CCC(C)(C)C1CCC1C | C1CNC1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.4 |
CC1CN1NC(=S)NC=O | CC1CN1NC(=S)NC=O | true | CCCC(C)CC1CC1C | C1CN1 | 159.214 | 41.1014 | -0.774 | 3 | 2 | 19 | 44.14 |
O=S1(=O)CC2=C(COC2)N1 | O=S1(=O)CC2=C(COC2)N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(COC2)N1 | 161.182 | 34.7675 | -0.7963 | 3 | 1 | 17 | 55.4 |
O=S1(=O)OCC2=C1NC=C2 | O=S1(=O)OCc2cc[nH]c21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCc2cc[nH]c21 | 159.166 | 32.7675 | 0.2336 | 3 | 1 | 15 | 59.16 |
O=C1C=CC2(CO2)S1(=O)=O | O=C1C=CC2(CO2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=C1C=CC2(CO2)S1(=O)=O | 160.15 | 31.7498 | -0.7759 | 4 | 0 | 14 | 63.74 |
C=C1CCC2=C1SC(=O)N2 | C=C1CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2[nH]c(=O)sc21 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
NS(=O)(=O)C1CC2CN1C2 | NS(=O)(=O)C1CC2CN1C2 | true | CC(C)(C)C1CC2CC1C2 | C1CN2CC1C2 | 162.214 | 36.5752 | -1.0635 | 3 | 1 | 20 | 63.4 |
ClC1=CN(N=C1)C(=N)C=C | C=CC(=N)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 155.588 | 40.5587 | 1.54787 | 3 | 1 | 16 | 41.67 |
CC(C)=C1CN(O)C(=S)N1 | CC(C)=C1CN(O)C(=S)N1 | true | CC(C)C1CC(C)C(C)C1 | C=C1CNC(=S)N1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
NC1=C(CC2CN2)SC=N1 | Nc1ncsc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1ncc(CC2CN2)s1 | 155.226 | 42.0211 | 0.2396 | 4 | 2 | 19 | 60.85 |
OCC1=CN=C(S1)C1CC1 | OCc1cnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 155.222 | 40.0118 | 1.5128 | 3 | 1 | 19 | 33.12 |
CC(C)CNC1=CSN=C1 | CC(C)CNc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 156.254 | 45.4417 | 2.211 | 3 | 1 | 22 | 24.92 |
CC=CC(NC(N)=S)=CC | CC=CC(=CC)NC(N)=S | false | CCCC(CC)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
CN(C)N1C=C(Cl)C=C1N | CN(C)n1cc(Cl)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.62 | 43.9194 | 0.9213 | 3 | 1 | 20 | 34.19 |
NN=C(CC=C)S(N)(=O)=O | C=CCC(=NN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.202 | 39.5436 | -0.8768 | 4 | 2 | 19 | 98.54 | |
CN1C=C(Cl)C(CC=O)=N1 | Cn1cc(Cl)c(CC=O)n1 | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 158.588 | 37.986 | 0.8149 | 3 | 0 | 17 | 34.89 |
ClC1=CSC=C1C=CC=O | O=CC=Cc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 172.636 | 44.427 | 2.6136 | 2 | 0 | 15 | 17.07 |
CC1CC=C(C)S(=O)(=O)N1 | CC1=CCC(C)NS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CCCN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CNC1=CN2C=CSC2=C1 | CNc1cc2sccn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2c1 | 152.222 | 44.8207 | 2.0425 | 3 | 1 | 18 | 16.44 |
CC(C)C#CS(=O)(=O)CO | CC(C)C#CS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 162.21 | 38.6196 | -0.0321 | 3 | 1 | 20 | 54.37 | |
O=S1(=O)CC2C=CCC2N1 | O=S1(=O)CC2C=CCC2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2C=CCC2N1 | 159.21 | 37.9575 | -0.1359 | 2 | 1 | 19 | 46.17 |
NC(=S)N1CC2CC=CC12 | NC(=S)N1CC2CC=CC21 | false | CC(C)C1CC2CCCC21 | C1=CC2NCC2C1 | 154.238 | 44.5264 | 0.4903 | 1 | 1 | 20 | 29.26 |
OC1CC2=NSC=C2C1=C | C=C1c2csnc2CC1O | false | CC1CC2CCCC2C1C | C=C1CCc2nscc21 | 153.206 | 40.8588 | 1.0733 | 3 | 1 | 17 | 33.12 |
O=S1(=O)NCC(C=C1)C#C | C#CC1C=CS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCCN1 | 157.194 | 38.3855 | -0.3175 | 2 | 1 | 17 | 46.17 |
CC1=C(C)C2=NSC=C2C1 | CC1=C(C)c2nscc2C1 | false | CC1CC2CCCC2C1C | C1=Cc2nscc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
C=CC1=CSC(NC=N)=N1 | C=Cc1csc(NC=N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
CC1(CC(O)S1(=O)=O)C#C | C#CC1(C)CC(O)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 160.194 | 36.7816 | -0.4848 | 3 | 1 | 18 | 54.37 |
NS(=O)(=O)N(C=O)C1CC1 | NS(=O)(=O)N(C=O)C1CC1 | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 164.186 | 34.0322 | -1.1893 | 3 | 1 | 18 | 80.47 |
CC1NS(=O)(=O)COC1=C | C=C1OCS(=O)(=O)NC1C | false | CC1CCC(C)(C)CC1C | C=C1CNS(=O)(=O)CO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
C1OC11CC2=NSN=C2C1 | C1OC12Cc1nsnc1C2 | false | C1CC2CC3(CC3)CC2C1 | C1OC12Cc1nsnc1C2 | 154.194 | 36 | 0.4057 | 4 | 0 | 16 | 38.31 |
CC1=CC2=C(CC(=N)N2)S1 | Cc1cc2c(s1)CC(=N)N2 | false | CC1CC2CC(C)CC2C1 | N=C1Cc2sccc2N1 | 152.222 | 44.1094 | 2.00179 | 2 | 2 | 18 | 35.88 |
CN1N=CC(Cl)=C1N1CC1 | Cn1ncc(Cl)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)[nH]n1 | 157.604 | 40.431 | 0.8935 | 3 | 0 | 18 | 20.83 |
C=C1CC2=C(SC=C2)C1=O | C=C1Cc2ccsc2C1=O | false | CC1CC2CCCC2C1C | C=C1Cc2ccsc2C1=O | 150.202 | 41.4935 | 2.0431 | 2 | 0 | 16 | 17.07 |
CC1=CC=C(S1)C(O)C=C | C=CC(O)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 44.2128 | 2.27592 | 2 | 1 | 20 | 20.23 |
CC1=NSC(CCO)=C1Cl | Cc1nsc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 177.656 | 42.6508 | 1.63972 | 3 | 1 | 18 | 33.12 |
C=C1CNN=CS(=O)(=O)O1 | C=C1CNN=CS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | C=C1CNN=CS(=O)(=O)O1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CCC(N)C(O)S(N)(=O)=O | CCC(N)C(O)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.218 | 37.3804 | -1.6694 | 4 | 3 | 22 | 106.41 | |
CN1N=CC(C)(C)NC1=S | CN1N=CC(C)(C)NC1=S | true | CC1CCC(C)(C)CC1C | S=C1NCC=NN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
CNC1=C(C=C(C)S1)C#N | CNc1sc(C)cc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 152.222 | 43.3177 | 1.9699 | 3 | 1 | 18 | 35.82 |
CCC1=NC2=C(O1)C=NS2 | CCc1nc2sncc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sncc2o1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
CN1C(=O)SC2=C1NC=C2 | Cn1c(=O)sc2cc[nH]c21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2[nH]ccc2s1 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CC(C)NCC1=CN=NS1 | CC(C)NCc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 157.242 | 41.8847 | 1.0361 | 4 | 1 | 21 | 37.81 |
CC1=CC(C)=C(C)C(Cl)=C1 | Cc1cc(C)c(C)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 154.64 | 45.663 | 3.26526 | 0 | 0 | 21 | 0 |
CC(CO)C1=CC(Cl)=CS1 | CC(CO)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 176.668 | 44.8298 | 2.4973 | 2 | 1 | 19 | 20.23 |
CC(O)C#CC1=CN=NS1 | CC(O)C#Cc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 154.194 | 38.4678 | 0.2704 | 4 | 1 | 16 | 46.01 |
C1CC2=C(OC=C1)N=CS2 | C1=COc2ncsc2CC1 | false | C1CCC2CCCC2CC1 | C1=COc2ncsc2CC1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
CC1CCNN(C)C(=S)N1 | CC1CCNN(C)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
C1CC(C1)OC1=CSN=N1 | c1snnc1OC1CCC1 | false | C1CCC(CC2CCC2)C1 | c1snnc1OC1CCC1 | 156.21 | 38.176 | 1.4694 | 4 | 0 | 18 | 35.01 |
NN(C(=C)C#C)S(N)(=O)=O | C#CC(=C)N(N)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.186 | 37.1066 | -1.4875 | 3 | 2 | 17 | 89.42 | |
CC12NC1S(=O)(=O)OC=C2 | CC12C=COS(=O)(=O)C1N2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)OC=CC2NC21 | 161.182 | 34.4735 | -0.4519 | 4 | 1 | 17 | 65.31 |
O=S1(=O)CC2=C(N1)N=CO2 | O=S1(=O)Cc2ocnc2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2ocnc2N1 | 160.154 | 32.7495 | -0.0701 | 4 | 1 | 14 | 72.2 |
C1NC2=C(CC=C1)C=CS2 | C1=CCc2ccsc2NC1 | false | C1CCC2CCCC2CC1 | C1=CCc2ccsc2NC1 | 151.234 | 45.6527 | 2.2723 | 2 | 1 | 19 | 12.03 |
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