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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)NN=CC1CC#N | N#CCC1C=NNS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 159.17 | 34.5655 | -0.81252 | 4 | 1 | 15 | 82.32 |
CC1CNCC(=C)S1(=O)=O | C=C1CNCC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CNCCS1(=O)=O | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC1CC1S(=O)(=O)NC=C | C=CNS(=O)(=O)C1CC1C | false | CCCC(C)(C)C1CC1C | C1CC1 | 161.226 | 39.8215 | 0.4577 | 2 | 1 | 21 | 46.17 |
CCC1=NOS(=O)(=O)CC1 | CCC1=NOS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=NO1 | 163.198 | 37.2148 | 0.5025 | 4 | 0 | 19 | 55.73 |
COC1C=CN(N)S1(=O)=O | COC1C=CN(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 164.186 | 34.8832 | -1.0083 | 4 | 1 | 18 | 72.63 |
C=C1OC2=NSC=C2C=C1 | C=C1C=Cc2csnc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Cc2csnc2O1 | 151.19 | 40.916 | 2.0624 | 3 | 0 | 15 | 22.12 |
NC(=S)N1CCC2(CC2)C1 | NC(=S)N1CCC2(CC2)C1 | true | CC(C)C1CCC2(CC2)C1 | C1CC2(CC2)CN1 | 156.254 | 44.6424 | 0.7159 | 1 | 1 | 22 | 29.26 |
NC1CC2NS(=O)(=O)OC12 | NC1CC2NS(=O)(=O)OC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)NC2CCC2O1 | 164.186 | 33.3089 | -1.6808 | 4 | 2 | 18 | 81.42 |
CC(=C)C1CS(=O)(=O)C=C1 | C=C(C)C1C=CS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 158.222 | 41.2308 | 1.1208 | 2 | 0 | 20 | 34.14 |
CN1N=CCCOS1(=O)=O | CN1N=CCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NN=CCCO1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
CC1=CNC(=S)NC1C#C | C#CC1NC(=S)NC=C1C | false | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 152.222 | 45.2474 | 0.3697 | 1 | 2 | 18 | 24.06 |
ClC1=CN=CC(=C1)C1CO1 | Clc1cncc(C2CO2)c1 | false | CC1CCCC(C2CC2)C1 | c1cncc(C2CO2)c1 | 155.584 | 37.94 | 1.8063 | 2 | 0 | 16 | 25.42 |
S=C1NC2COC3CC23N1 | S=C1NC2COC3CC23N1 | true | CC1CC2CCC3CC23C1 | S=C1NC2COC3CC23N1 | 156.21 | 39.7454 | -0.626 | 2 | 2 | 18 | 33.29 |
C=CNC(=S)NC(=C)C=O | C=CNC(=S)NC(=C)C=O | true | CCCC(C)CC(C)CC | 156.21 | 44.2704 | 0.3066 | 2 | 2 | 18 | 41.13 | |
C#CC1=NSC2=C1N=CS2 | C#Cc1nsc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cnsc2s1 | 166.23 | 43.227 | 1.7341 | 4 | 0 | 12 | 25.78 |
O=CNC1=NN=C(S1)C#C | C#Cc1nnc(NC=O)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 153.166 | 37.5307 | 0.0877 | 4 | 1 | 13 | 54.88 |
CC(=O)S(=O)(=O)CC(N)=N | CC(=O)S(=O)(=O)CC(=N)N | false | CC(C)CC(C)(C)C(C)C | 164.186 | 36.3819 | -1.11633 | 4 | 2 | 18 | 101.08 | |
CC(CNS(C)(=O)=O)=NO | CC(CNS(C)(=O)=O)=NO | true | CCC(C)CCC(C)(C)C | 166.202 | 37.742 | -0.6143 | 4 | 2 | 20 | 78.76 | |
CS(=O)(=O)C(CO)=CC=O | CS(=O)(=O)C(=CC=O)CO | false | CCCC(CC)C(C)(C)C | 164.182 | 36.0766 | -0.8939 | 4 | 1 | 18 | 71.44 | |
CC1CN1C(=O)NC(N)=S | CC1CN1C(=O)NC(N)=S | true | CC(C)CC(C)C1CC1C | C1CN1 | 159.214 | 41.4851 | -0.3563 | 2 | 2 | 19 | 58.13 |
CNC(=S)N(N=C)C(C)=C | C=NN(C(=C)C)C(=S)NC | false | CCC(C)C(CC)C(C)C | 157.242 | 47.8597 | 0.9419 | 2 | 1 | 21 | 27.63 | |
NC1=CC2=C(S1)C(=O)N=C2 | Nc1cc2c(s1)C(=O)N=C2 | false | CC1CC2CCC(C)C2C1 | O=C1N=Cc2ccsc21 | 152.178 | 40.6559 | 0.903 | 3 | 1 | 14 | 55.45 |
S=C1NCCNN1CC#C | C#CCN1NCCNC1=S | false | CCCC1CCCCC1C | S=C1NCCNN1 | 155.226 | 44.1424 | -0.6857 | 2 | 2 | 19 | 27.3 |
C(OC1=CSN=C1)C1CO1 | c1nscc1OCC1CO1 | false | C1CCC(CCC2CC2)C1 | c1nscc1OCC1CO1 | 157.194 | 37.349 | 0.9207 | 4 | 0 | 17 | 34.65 |
CN(C)C1=CSN=C1C#N | CN(C)c1csnc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.21 | 41.156 | 1.08078 | 4 | 0 | 17 | 39.92 |
O=S1(=O)C=CC=C1CC#C | C#CCC1=CC=CS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 154.19 | 39.5928 | 0.8357 | 2 | 0 | 16 | 34.14 |
C=C1NS(=O)(=O)C(=C)CO1 | C=C1NS(=O)(=O)C(=C)CO1 | true | CC1CCC(C)C(C)(C)C1 | C=C1NS(=O)(=O)C(=C)CO1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CC1=NC(C=CC=O)=CS1 | Cc1nc(C=CC=O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
CC12CC(C1)C=CS2(=O)=O | CC12CC(C=CS1(=O)=O)C2 | false | CC1(C)CCC2CC1(C)C2 | O=S1(=O)C=CC2CC1C2 | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
ClC1=COC2=C1OC=CC2 | Clc1coc2c1OC=CC2 | false | CC1CCC2CCCCC12 | C1=COc2ccoc2C1 | 156.568 | 37.19 | 2.3816 | 2 | 0 | 15 | 22.37 |
OC1=CC(C=NN=C)=CS1 | C=NN=Cc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.194 | 43.1268 | 1.4882 | 4 | 1 | 16 | 44.95 |
CN1C(=S)NC(=C)C1(C)C | C=C1NC(=S)N(C)C1(C)C | false | CC1CC(C)C(C)(C)C1C | C=C1CNC(=S)N1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CC1CCN1C1=CC=CS1 | CC1CCN1c1cccs1 | false | CC1CCC1C1CCCC1 | c1csc(N2CCC2)c1 | 153.25 | 45.744 | 2.3467 | 2 | 0 | 21 | 3.24 |
OCC1CC(C=O)S1(=O)=O | O=CC1CC(CO)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 164.182 | 34.2626 | -1.2667 | 4 | 1 | 18 | 71.44 |
CC1=NSC2=C1CCOC2 | Cc1nsc2c1CCOC2 | false | CC1CCC2CCCCC12 | c1nsc2c1CCOC2 | 155.222 | 40.211 | 1.52422 | 3 | 0 | 19 | 22.12 |
CNC1=CC2=C(S1)C=CN2 | CNc1cc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 152.222 | 45.7224 | 2.2711 | 2 | 2 | 18 | 27.82 |
CC1CC(CS(O)(=O)=O)O1 | CC1CC(CS(=O)(=O)O)O1 | false | CC1CC(CC(C)(C)C)C1 | C1COC1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 63.6 |
C=CC=CNC(=S)N1CC1 | C=CC=CNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.04 |
CN=CN1CC1S(N)(=O)=O | CN=CN1CC1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 163.202 | 38.0172 | -1.4253 | 3 | 1 | 19 | 75.53 |
O=S1(=O)NCC2OC1C=C2 | O=S1(=O)NCC2C=CC1O2 | false | CC1(C)CCC2CCC1C2 | O=S1(=O)NCC2C=CC1O2 | 161.182 | 34.7235 | -0.7995 | 3 | 1 | 17 | 55.4 |
CCN(CC#C)S(N)(=O)=O | C#CCN(CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 39.1872 | -0.855 | 2 | 1 | 20 | 63.4 | |
CC1=NN(C=C1Cl)C(N)=S | Cc1nn(C(N)=S)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 175.644 | 44.1574 | 0.93662 | 3 | 1 | 16 | 43.84 |
O=CC1NS(=O)(=O)C1C#C | C#CC1C(C=O)NS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 159.166 | 34.5285 | -1.5113 | 3 | 1 | 15 | 63.24 |
CN1CC1(C)CS(C)(=O)=O | CN1CC1(C)CS(C)(=O)=O | true | CC1CC1(C)CC(C)(C)C | C1CN1 | 163.242 | 40.7458 | -0.2649 | 3 | 0 | 23 | 37.15 |
COC1=CSC(=NN)N1C | COc1csc(=NN)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 159.214 | 39.5924 | -0.1304 | 5 | 1 | 19 | 52.54 |
OC1=C2C3CN3NC2=NS1 | Oc1snc2c1C1CN1N2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1CN1N2 | 155.182 | 36.8485 | 0.5459 | 5 | 2 | 15 | 48.16 |
CC=C(C)OS(=O)(=O)CO | CC=C(C)OS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 166.198 | 36.5216 | 0.2063 | 4 | 1 | 20 | 63.6 | |
CCNS(=O)(=O)C=NOC | CCNS(=O)(=O)C=NOC | true | CCCCC(C)(C)CCC | 166.202 | 38.0975 | -0.4846 | 4 | 1 | 20 | 67.76 | |
O=CN=C1NSC(=N1)C#C | C#Cc1nc(=NC=O)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 153.166 | 36.0267 | -0.4904 | 3 | 1 | 13 | 58.11 |
C=CC1=CN2C=NSC2=N1 | C=Cc1cn2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2cnsc2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CC=COC(C)S(N)(=O)=O | CC=COC(C)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 38.4682 | 0.1711 | 3 | 1 | 21 | 69.39 | |
O=S1(=O)NCC2CC2CN1 | O=S1(=O)NCC2CC2CN1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)NCC2CC2CN1 | 162.214 | 36.5222 | -0.9399 | 2 | 2 | 20 | 58.2 |
CCOC(C)S(=O)(=O)NC | CCOC(C)S(=O)(=O)NC | true | CCCC(C)C(C)(C)CC | 167.23 | 39.0675 | -0.0819 | 3 | 1 | 23 | 55.4 | |
CCC1=CC(=N)N(S1)C=N | CCc1cc(=N)n(C=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 155.226 | 41.7234 | 1.04664 | 4 | 2 | 19 | 52.63 |
CN1C=CC2CC2S1(=O)=O | CN1C=CC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NC=CC2CC21 | 159.21 | 37.7178 | 0.1638 | 2 | 0 | 19 | 37.38 |
CC1=NSC2=C1C=NN2O | Cc1nsc2c1cnn2O | false | CC1CCC2C(C)CCC12 | c1n[nH]c2sncc12 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CC(=O)C1=C(SC=N1)C#C | C#Cc1scnc1C(C)=O | false | CCC1CCCC1C(C)C | c1cscn1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
OC12CC1C(=O)CS2(=O)=O | O=C1CS(=O)(=O)C2(O)CC12 | false | CC1CC(C)(C)C2(C)CC12 | O=C1CS(=O)(=O)C2CC12 | 162.166 | 31.8506 | -1.3076 | 4 | 1 | 16 | 71.44 |
COC1=C(C=C)C(=O)SN1 | C=Cc1c(OC)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 157.194 | 41.5827 | 1.088 | 3 | 1 | 17 | 42.09 |
CNC1CC1C1=CSC=N1 | CNC1CC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)cs1 | 154.238 | 42.3197 | 1.2184 | 3 | 1 | 20 | 24.92 |
COC1C2COS(=O)(=O)C12 | COC1C2COS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CC21 | 164.182 | 32.9468 | -0.6402 | 4 | 0 | 18 | 52.6 |
CC1=CC=COCS1(=O)=O | CC1=CC=COCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CC=COC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
O=S1(=O)CNCC(N1)C#C | C#CC1CNCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCN1 | 160.198 | 37.5462 | -1.5317 | 3 | 2 | 18 | 58.2 |
O=CC1=CCC2=C1C=CS2 | O=CC1=CCc2sccc21 | false | CCC1CCC2CCCC12 | C1=Cc2ccsc2C1 | 150.202 | 42.064 | 1.8865 | 2 | 0 | 16 | 17.07 |
CC(O)CN=C1NSC=N1 | CC(O)CN=c1ncs[nH]1 | false | CC(C)CCC1CCCC1 | N=c1ncs[nH]1 | 159.214 | 38.5755 | -0.2473 | 4 | 2 | 19 | 61.27 |
CC1(C)CC1CNC(N)=S | CC1(C)CC1CNC(N)=S | true | CC(C)CCC1CC1(C)C | C1CC1 | 158.27 | 46.6761 | 0.8657 | 1 | 2 | 24 | 38.05 |
CC1COCC2=C1C=NS2 | CC1COCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCOC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
O=CCC1=CSC(=N1)C#N | N#Cc1nc(CC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.178 | 36.597 | 0.75618 | 4 | 0 | 14 | 53.75 |
OC1=CN2NC=CC2=C1Cl | Oc1cn2[nH]ccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2cc[nH]n2c1 | 156.572 | 38.4225 | 1.6264 | 2 | 2 | 15 | 40.43 |
OC1=CN2SC=C(O)C2=C1 | Oc1cc2c(O)csn2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 155.178 | 38.6036 | 1.412 | 4 | 2 | 15 | 44.87 |
N=C1SNC2=C1CNCC2 | N=c1s[nH]c2c1CNCC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1CNCC2 | 155.226 | 39.9351 | 0.20137 | 3 | 3 | 19 | 51.67 |
CC1=NC(CO)=NC=C1Cl | Cc1nc(CO)ncc1Cl | false | CCC1CCC(C)C(C)C1 | c1cncnc1 | 158.588 | 37.7018 | 0.93072 | 3 | 1 | 17 | 46.01 |
CC(=O)C1NC2=NSN=C12 | CC(=O)C1Nc2nsnc21 | false | CC(C)C1CC2CCCC21 | C1Nc2nsnc21 | 155.182 | 36.9537 | 0.5937 | 5 | 1 | 15 | 54.88 |
CC12CC3C(O1)C3S2(=O)=O | CC12CC3C(O1)C3S2(=O)=O | true | CC12CC3C(C1)C3C2(C)C | O=S1(=O)C2CC3C(O2)C31 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 43.37 |
N#CC1CC2=C(O1)SN=C2 | N#CC1Cc2cnsc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCO2 | 152.178 | 35.847 | 0.97018 | 4 | 0 | 14 | 45.91 |
OCCNC1=CNC=C1Cl | OCCNc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 160.604 | 41.3782 | 1.0723 | 2 | 3 | 19 | 48.05 |
N#CC1OC1C1=CSC=N1 | N#CC1OC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CO2)cs1 | 152.178 | 35.341 | 1.10658 | 4 | 0 | 14 | 49.21 |
O=C1CCCNNS1(=O)=O | O=C1CCCNNS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCCNNS1(=O)=O | 164.186 | 34.2992 | -1.2692 | 4 | 2 | 18 | 75.27 |
ON=CC1=CC(C=C)=NS1 | C=Cc1cc(C=NO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 41.5855 | 1.5942 | 4 | 1 | 16 | 45.48 |
CN1C=C(Cl)C(C=O)=C1C | Cc1c(C=O)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.6 | 40.5475 | 1.79942 | 2 | 0 | 18 | 22 |
CC1=C(CO)NC(S1)=NN | Cc1sc(=NN)[nH]c1CO | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.0799 | -0.34868 | 4 | 3 | 19 | 74.4 |
CC(=C)N1C=C(Cl)C=C1C | C=C(C)n1cc(Cl)cc1C | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 155.628 | 45.183 | 2.94052 | 1 | 0 | 20 | 4.93 |
C#CC1=NC2=C(S1)C=CC2 | C#Cc1nc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | C1=Cc2scnc2C1 | 147.202 | 42.787 | 1.6937 | 2 | 0 | 15 | 12.89 |
CCOCC1=CSC=C1N | CCOCc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 44.0614 | 1.8668 | 3 | 1 | 21 | 35.25 |
CNC1=C2C=CSC2=CN1 | CNc1[nH]cc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 152.222 | 45.7224 | 2.2711 | 2 | 2 | 18 | 27.82 |
CNC1COC2=C1C=CS2 | CNC1COc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 155.222 | 41.6147 | 1.401 | 3 | 1 | 19 | 21.26 |
S=C1NCC(N1)=CC1CC1 | S=C1NCC(=CC2CC2)N1 | false | CC1CCC(CC2CC2)C1 | S=C1NCC(=CC2CC2)N1 | 154.238 | 44.5434 | 0.758 | 1 | 2 | 20 | 24.06 |
CON1CC2NC2S1(=O)=O | CON1CC2NC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2NC21 | 164.186 | 33.3465 | -1.5089 | 4 | 1 | 18 | 68.55 |
NC1=CN=CC(Cl)=CC1=O | Nc1cncc(Cl)cc1=O | false | CC1CCCC(C)C(C)C1 | O=c1cccncc1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
CCOC1CC1NC(N)=S | CCOC1CC1NC(N)=S | true | CCCC1CC1CC(C)C | C1CC1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 47.28 |
O=C1NC(NC2CC2)=CS1 | O=c1[nH]c(NC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(NC2CC2)cs1 | 156.21 | 41.5844 | 1.0107 | 3 | 2 | 18 | 44.89 |
O=S1(=O)CC=C(CN1)C#N | N#CC1=CCS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=CCN1 | 158.182 | 35.4855 | -0.63062 | 3 | 1 | 16 | 69.96 |
CC=C(C#C)S(=O)(=O)C=O | C#CC(=CC)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 158.178 | 38.2603 | 0.1284 | 3 | 0 | 16 | 51.21 | |
CC1=CC2=C(NC=NN2)S1 | Cc1cc2c(s1)NC=NN2 | false | CC1CC2CCCCC2C1 | C1=NNc2ccsc2N1 | 153.21 | 44.7934 | 1.83722 | 4 | 2 | 17 | 36.42 |
CC1(C)CNS(=O)(=O)C1=O | CC1(C)CNS(=O)(=O)C1=O | true | CC1C(C)(C)CCC1(C)C | O=C1CCNS1(=O)=O | 163.198 | 35.7105 | -0.5278 | 3 | 1 | 19 | 63.24 |
CCC(=O)CN(C)C(N)=S | CCC(=O)CN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 160.242 | 44.7134 | 0.1409 | 2 | 1 | 22 | 46.33 | |
O=S1(=O)C=CCC11CCC1 | O=S1(=O)C=CCC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=CCC12CCC2 | 158.222 | 39.2588 | 1.2413 | 2 | 0 | 20 | 34.14 |
O1C=CC(=C1)C1=CSN=N1 | c1cc(-c2csnn2)co1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2csnn2)co1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CCN1SC2=NOCC2=C1 | CCN1C=C2CON=C2S1 | false | CCC1CC2CCCC2C1 | C1=C2CON=C2SN1 | 156.21 | 41.441 | 1.1977 | 4 | 0 | 18 | 24.83 |
CC(=C(N)C#C)S(N)(=O)=O | C#CC(N)=C(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.198 | 38.8276 | -0.9017 | 3 | 2 | 18 | 86.18 |
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