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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CNN=C1C1COC1 | Clc1c[nH]nc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)n[nH]1 | 158.588 | 37.1577 | 1.1769 | 2 | 1 | 17 | 37.91 |
COC(C)S(=O)(=O)CC#N | COC(C)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 163.198 | 35.8708 | -0.08282 | 4 | 0 | 19 | 67.16 | |
CC1=C(Cl)C(CC=C)=NN1 | C=CCc1n[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 156.616 | 42.2357 | 2.10002 | 1 | 1 | 19 | 28.68 |
CCC1=NC(C)=C(S1)C=O | CCc1nc(C)c(C=O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 41.6165 | 1.82642 | 3 | 0 | 19 | 29.96 |
NN(C=C)S(=O)(=O)CC=C | C=CCS(=O)(=O)N(N)C=C | false | CCCC(C)(C)C(C)CC | 162.214 | 40.2072 | -0.1786 | 3 | 1 | 20 | 63.4 | |
CC(N)C1=C2CNC2=NS1 | CC(N)c1snc2c1CN2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CN2 | 155.226 | 42.0431 | 1.0883 | 4 | 2 | 19 | 50.94 |
CC1=C(C#N)C(=NS1)C#C | C#Cc1nsc(C)c1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 148.19 | 39.501 | 1.3045 | 3 | 0 | 14 | 36.68 |
CNC1=C(Cl)C(C)=C(N)N1 | CNc1[nH]c(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 44.4988 | 1.60042 | 2 | 3 | 20 | 53.84 |
CC1(CCO1)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)CCO1 | false | CCC(C)(C)C1(C)CCC1 | C1COC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CCCC(CO)S(N)(=O)=O | CCCC(CO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.23 | 38.889 | -0.5641 | 3 | 2 | 23 | 80.39 | |
O=S(=O)(C=NN1CC1)C#N | N#CS(=O)(=O)C=NN1CC1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 159.17 | 34.5978 | -0.85882 | 5 | 0 | 15 | 73.3 |
C=CN1SC(=CC1=N)C#N | C=Cn1sc(C#N)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 151.194 | 39.2657 | 1.00125 | 4 | 1 | 15 | 52.57 |
NN=C1SN(C=C)C(O)=C1 | C=Cn1sc(=NN)cc1O | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 157.198 | 40.1112 | 0.1301 | 5 | 2 | 17 | 63.54 |
CC1(CO1)C1=CNC(=O)S1 | CC1(c2c[nH]c(=O)s2)CO1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]cc(C2CO2)s1 | 157.194 | 38.2437 | 0.6818 | 3 | 1 | 17 | 45.39 |
COC(=C)C(O)S(C)(=O)=O | C=C(OC)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 36.9996 | -0.4905 | 4 | 1 | 20 | 63.6 | |
OC(C1CO1)C1=CN=CS1 | OC(c1cncs1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1ncc(CC2CO2)s1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 45.65 |
C1C2CC3=C(N=CS3)C1N2 | c1nc2c(s1)CC1CC2N1 | false | C1CC2CC3CC(C3)C2C1 | c1nc2c(s1)CC1CC2N1 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 24.92 |
ClC1=CN=C2OC(=O)C2=C1 | O=C1Oc2ncc(Cl)cc21 | false | CC1CCC2CC(C)C2C1 | O=C1Oc2ncccc21 | 155.54 | 34.2055 | 1.2676 | 3 | 0 | 12 | 39.19 |
NC1=NC=C(C=C)C=C1Cl | C=Cc1cnc(N)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 154.6 | 43.7504 | 1.9602 | 2 | 1 | 17 | 38.91 |
C#CC1=CC2=C(N1)N=CS2 | C#Cc1cc2scnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
CNN=CS(=O)(=O)N1CC1 | CNN=CS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.54 |
NN(C(=C)C#C)C(=S)NO | C#CC(=C)N(N)C(=S)NO | false | CCC(C)C(C)C(C)CC | 157.198 | 41.5196 | -0.4273 | 3 | 3 | 17 | 61.52 | |
NCCNCC1=CN=CS1 | NCCNCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.242 | 42.8751 | 0.1914 | 4 | 2 | 21 | 50.94 |
CNCC1=CSC(=N1)C#N | CNCc1csc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 39.5927 | 0.73418 | 4 | 1 | 17 | 48.71 |
NC1=C2CC3CN3C2=CS1 | Nc1scc2c1CC1CN21 | false | CC1CCC2C1CC1CC12 | c1scc2c1CC1CN21 | 152.222 | 43.5694 | 1.075 | 3 | 1 | 18 | 29.03 |
CCC1C2CN2NS1(=O)=O | CCC1C2CN2NS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2N1 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.18 |
C=CC1CC2=C(C1)N=NS2 | C=CC1Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C1Cc2nnsc2C1 | 152.222 | 41.004 | 1.4389 | 3 | 0 | 18 | 25.78 |
CC1CC1C1=CNSC1=O | CC1CC1c1c[nH]sc1=O | false | CC1CCCC1C1CC1C | O=c1s[nH]cc1C1CC1 | 155.222 | 41.4617 | 1.5598 | 2 | 1 | 19 | 32.86 |
S=C1NC2CC2N1C1CC1 | S=C1NC2CC2N1C1CC1 | true | CC1CC2CC2C1C1CC1 | S=C1NC2CC2N1C1CC1 | 154.238 | 42.7877 | 0.4798 | 1 | 1 | 20 | 15.27 |
ClC1=C(SC=C1C#C)C#N | C#Cc1csc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 167.62 | 41.979 | 2.25448 | 2 | 0 | 12 | 23.79 |
CNC(C)S(=O)(=O)NC=O | CNC(C)S(=O)(=O)NC=O | true | CCCC(C)(C)C(C)CC | 166.202 | 36.6412 | -1.3724 | 4 | 2 | 20 | 75.27 | |
ClC1=CN(C=O)C=NC1=N | N=c1ncn(C=O)cc1Cl | false | CCC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 157.56 | 35.2402 | 0.05427 | 4 | 1 | 14 | 58.74 |
CC=C(CO)C1=CC=NS1 | CC=C(CO)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
OCC1=CC2=C(O1)SC=N2 | OCc1cc2ncsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CCCC1=C(Cl)C=C(O)S1 | CCCc1sc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 176.668 | 44.9888 | 3.0596 | 2 | 1 | 19 | 20.23 |
CCC1(C)NN=CS1(=O)=O | CCC1(C)NN=CS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)C=NNC1 | 162.214 | 39.2435 | 0.0739 | 4 | 1 | 20 | 58.53 |
CCCC1=C(CO)SN=N1 | CCCc1nnsc1CO | false | CCCC1CCCC1CC | c1csnn1 | 158.226 | 39.8268 | 0.9829 | 4 | 1 | 20 | 46.01 |
O=C1CC2CC2S(=O)(=O)N1 | O=C1CC2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=C1CC2CC2S(=O)(=O)N1 | 161.182 | 33.5745 | -0.7754 | 3 | 1 | 17 | 63.24 |
CC(C=O)C1=CSC=C1O | CC(C=O)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 40.4628 | 1.7561 | 3 | 1 | 18 | 37.3 |
CNCCC(=C)S(C)(=O)=O | C=C(CCNC)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CC(C)C=CC1=NC=NS1 | CC(C)C=Cc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 154.238 | 43.781 | 2.2073 | 3 | 0 | 20 | 25.78 |
NC(=S)NCC1=CC=CC1 | NC(=S)NCC1=CC=CC1 | true | CC(C)CCC1CCCC1 | C1=CCC=C1 | 154.238 | 46.6281 | 0.7059 | 1 | 2 | 20 | 38.05 |
CN(C)C(C#N)S(N)(=O)=O | CN(C)C(C#N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 163.202 | 36.1952 | -1.31382 | 4 | 1 | 19 | 87.19 | |
CC(O)C1=NN=CS1(=O)=O | CC(O)C1=NN=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=NN=C1 | 162.17 | 36.5276 | -0.8626 | 5 | 1 | 16 | 79.09 |
CN=C1SC=C(O)N1C=N | CN=c1scc(O)n1C=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 157.198 | 39.6425 | 0.24087 | 5 | 2 | 17 | 61.37 |
CC(NC1=NSN=C1)C=O | CC(C=O)Nc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 157.198 | 39.0577 | 0.5374 | 5 | 1 | 17 | 54.88 |
C=NN=COC1=CN=CS1 | C=NN=COc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.182 | 40.783 | 1.1658 | 5 | 0 | 15 | 46.84 |
CCNCCS(=O)(=O)NO | CCNCCS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 168.218 | 37.2527 | -1.0955 | 4 | 3 | 22 | 78.43 | |
CC1=CCOC2=C1SN=N2 | CC1=CCOc2nnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2snnc2OC1 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
CC(C)OC1=C(N)N=CS1 | CC(C)Oc1scnc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 158.226 | 42.2904 | 1.5125 | 4 | 1 | 20 | 48.14 |
CCC(O)C1=NNC(=N)S1 | CCC(O)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 159.214 | 37.5702 | 0.39407 | 4 | 3 | 19 | 72.76 |
NC(=S)N(O)C(C=C)C#C | C#CC(C=C)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 156.21 | 43.2289 | 0.109 | 2 | 2 | 18 | 49.49 | |
O=NC1=CC2=CNSC2=N1 | O=Nc1cc2c[nH]sc-2n1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]sc-2n1 | 153.166 | 38.5417 | 1.9739 | 4 | 1 | 13 | 58.11 |
C=CCC1=NSC=C1C#N | C=CCc1nscc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 40.73 | 1.74328 | 3 | 0 | 16 | 36.68 |
NN(C=O)C1=C(Cl)C=CN1 | NN(C=O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 159.576 | 38.5331 | 0.5046 | 2 | 2 | 16 | 62.12 |
CC1(C)CN2SN=CC2=N1 | CC1(C)CN2SN=CC2=N1 | true | CC1(C)CC2CCCC2C1 | C1=NSN2CCN=C12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
CN1C(=O)C2=C(N)SC=C12 | CN1C(=O)c2c1csc2N | false | CC1CCC2C(C)C(C)C12 | O=C1Nc2cscc21 | 154.194 | 41.4649 | 0.9203 | 3 | 1 | 16 | 46.33 |
CN1C(O)=CC2=CSC=C12 | Cn1c(O)cc2cscc21 | false | CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 153.206 | 42.4608 | 1.9454 | 3 | 1 | 17 | 25.16 |
OCC1=NSC(=N1)N1CC1 | OCc1nsc(N2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(N2CC2)n1 | 157.198 | 38.0448 | -0.1496 | 5 | 1 | 17 | 49.02 |
C#CC1=CC2=NSC=C2N1 | C#Cc1cc2nscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2nscc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
NC1=C(Cl)C(=CO1)C1CO1 | Nc1occ(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)co1 | 159.572 | 36.8234 | 1.5865 | 3 | 1 | 16 | 51.69 |
CC(C(=O)C#N)S(C)(=O)=O | CC(C(=O)C#N)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 161.182 | 34.9258 | -0.48782 | 4 | 0 | 17 | 75 | |
CCCS(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)CCC | false | CCCC(C)(C)C(C)CC | 164.23 | 41.3898 | 0.2736 | 3 | 0 | 22 | 49.74 | |
C1OC2=C(OC=C1)SN=C2 | C1=COc2sncc2OC1 | false | C1CCC2CCCC2CC1 | C1=COc2sncc2OC1 | 155.178 | 37.377 | 1.428 | 4 | 0 | 15 | 31.35 |
NC(=S)N1N=CCC1C#N | N#CC1CC=NN1C(N)=S | false | CCC1CCCC1C(C)C | C1=NNCC1 | 154.198 | 41.1344 | -0.18632 | 3 | 1 | 16 | 65.41 |
O=CC(C=O)C1=CC=CS1 | O=CC(C=O)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.19 | 39.188 | 1.2295 | 3 | 0 | 16 | 34.14 |
N=CN=C1NS(=O)(=O)C=C1 | N=CN=C1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 159.17 | 37.4142 | -0.56133 | 3 | 2 | 15 | 82.38 |
C=CN1CCN=CNC1=S | C=CN1CCN=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=NCCN1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
CCC(C#C)N(O)C(N)=S | C#CC(CC)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 158.226 | 43.3229 | 0.333 | 2 | 2 | 20 | 49.49 | |
CN1C(=S)NN2C=CC=C12 | Cn1c(=S)[nH]n2cccc12 | false | CC1CC2CCCC2C1C | S=c1[nH]c2cccn2[nH]1 | 153.21 | 41.5527 | 1.33539 | 3 | 1 | 17 | 25.13 |
CN1CCC2=C(O)SC=C12 | CN1CCc2c1csc2O | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 155.222 | 42.9578 | 1.446 | 3 | 1 | 19 | 23.47 |
CC(=C)C1=C(O)SNC1=O | C=C(C)c1c(O)s[nH]c1=O | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
NS(=O)(=O)N1CCC1C=C | C=CC1CCN1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 162.214 | 38.4152 | -0.5498 | 2 | 1 | 20 | 63.4 |
OCC(=O)NC1=CSC=C1 | O=C(CO)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.194 | 40.0345 | 0.6789 | 3 | 2 | 17 | 49.33 |
CCC(=NC)N(C)C(N)=S | CCC(=NC)N(C)C(N)=S | true | CCC(CC)C(C)C(C)C | 159.258 | 48.1984 | 0.6001 | 2 | 1 | 23 | 41.62 | |
OC1C(C#C)C2=CSC=C12 | C#CC1c2cscc2C1O | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 150.202 | 40.8528 | 1.5119 | 2 | 1 | 16 | 20.23 |
CCN(C1COC1)C(N)=S | CCN(C(N)=S)C1COC1 | false | CCC(C(C)C)C1CCC1 | C1COC1 | 160.242 | 43.7724 | -0.0493 | 2 | 1 | 22 | 38.49 |
NNC(=S)N1CCC1C=C | C=CC1CCN1C(=S)NN | false | CCC(C)C1CCC1CC | C1CNC1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.29 |
NCC1=C2N=COC2=CS1 | NCc1scc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
NC1=CC=C2SC(O)=CN12 | Nc1ccc2sc(O)cn12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
OC1=C2CN(C=N)C2=NS1 | N=CN1Cc2c1nsc2O | false | CCC1CC2C(C)CCC12 | c1snc2c1CN2 | 155.182 | 38.7455 | 0.77577 | 4 | 2 | 15 | 60.21 |
ClC1=C2N=CN=C2OC=C1 | Clc1ccoc2ncnc1-2 | false | CC1CCCC2CCCC12 | c1coc2ncnc-2c1 | 154.556 | 35.93 | 1.8278 | 3 | 0 | 13 | 38.92 |
CC1=C(Cl)C(C=O)=CN1O | Cc1c(Cl)c(C=O)cn1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.572 | 36.751 | 1.49972 | 3 | 1 | 16 | 42.23 |
CC(C)(C)C1CCS1(=O)=O | CC(C)(C)C1CCS1(=O)=O | true | CC(C)(C)C1CCC1(C)C | O=S1(=O)CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CN1N=CC2=C(C)SN=C12 | Cc1snc2c1cnn2C | false | CC1CCC2C(C)CCC12 | c1n[nH]c2nscc12 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
C=CCC#CC1=NN=NS1 | C=CCC#Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 151.194 | 39.396 | 0.8607 | 4 | 0 | 15 | 38.67 |
CC1N2CC1(C)S(=O)(=O)C2 | CC1N2CC1(C)S(=O)(=O)C2 | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)CN2CC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
CN(NC=O)C1=NC=CS1 | CN(NC=O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 39.7167 | 0.2403 | 4 | 1 | 17 | 45.23 |
NS(=O)(=O)C1=CNC(=O)C1 | NS(=O)(=O)C1=CNC(=O)C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CC=CN1 | 162.17 | 33.9499 | -1.3638 | 3 | 2 | 16 | 89.26 |
C=CCC1=NC(=CS1)C#C | C#Cc1csc(CC=C)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 149.218 | 43.95 | 1.8529 | 2 | 0 | 17 | 12.89 |
OS(=O)(=O)C=C1CCCC1 | O=S(=O)(O)C=C1CCCC1 | false | CC(C)(C)CC1CCCC1 | C=C1CCCC1 | 162.21 | 38.0996 | 1.3321 | 2 | 1 | 20 | 54.37 |
CC12CC(C)(C1)S(=O)(=O)O2 | CC12CC(C)(C1)S(=O)(=O)O2 | true | CC12CC(C)(C)C(C)(C1)C2 | O=S1(=O)OC2CC1C2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CC1(CN1S(N)(=O)=O)C#C | C#CC1(C)CN1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 160.198 | 37.0512 | -1.1026 | 2 | 1 | 18 | 63.17 |
C=C1COS(=O)(=O)C=CC1 | C=C1CC=CS(=O)(=O)OC1 | false | CC1CCCC(C)(C)CC1 | C=C1CC=CS(=O)(=O)OC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC(=C)C=CN(N)C(N)=S | C=C(C)C=CN(N)C(N)=S | false | CC(C)CCC(C)C(C)C | 157.242 | 46.7658 | 0.4955 | 2 | 2 | 21 | 55.28 | |
COC(=C)C1=CSC(=O)N1 | C=C(OC)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.9827 | 1.0535 | 3 | 1 | 17 | 42.09 |
OC1CCNC2=C1SN=N2 | OC1CCNc2nnsc21 | false | CC1CCCC2CCCC12 | C1CNc2nnsc2C1 | 157.198 | 37.9755 | 0.3871 | 5 | 2 | 17 | 58.04 |
CC1=CSC=C1CNC=N | Cc1cscc1CNC=N | false | CCCCC1CCCC1C | c1ccsc1 | 154.238 | 44.6794 | 1.75319 | 2 | 2 | 20 | 35.88 |
CC1=NC2=C(CC=CO2)S1 | Cc1nc2c(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | C1=COc2ncsc2C1 | 153.206 | 40.323 | 1.90012 | 3 | 0 | 17 | 22.12 |
CC(C#N)C1=CSC(N)=N1 | CC(C#N)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.21 | 40.5544 | 1.35238 | 4 | 1 | 17 | 62.7 |
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