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)OC2CC1CCC2 | O=S1(=O)OC2CCCC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)OC2CCCC1C2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CCNCC1NCS1(=O)=O | CCNCC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
CC12CC(NC(=S)N1)C2=O | CC12CC(NC(=S)N1)C2=O | true | CC1CC2CC(C)(C1)C2C | O=C1C2CC1NC(=S)N2 | 156.21 | 40.6864 | -0.4358 | 2 | 2 | 18 | 41.13 |
CNCC(=C)C1=NC=CS1 | C=C(CNC)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 45.0747 | 1.3757 | 3 | 1 | 20 | 24.92 |
NC(=S)NC(=NC=C)C#C | C#CC(=NC=C)NC(N)=S | false | CCCC(CC)CC(C)C | 153.21 | 46.3861 | -0.0052 | 2 | 2 | 17 | 50.41 | |
OC1=CN(C=C)C(O)=C1Cl | C=Cn1cc(O)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.572 | 39.1586 | 1.6532 | 3 | 2 | 16 | 45.39 |
O=CCC(=O)C1=CSN=C1 | O=CCC(=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.178 | 37.1255 | 0.9148 | 4 | 0 | 15 | 47.03 |
CC(O)C1=CN=C(S1)C#C | C#Cc1ncc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.206 | 40.6828 | 1.1777 | 3 | 1 | 17 | 33.12 |
CC(C1CCO1)S(N)(=O)=O | CC(C1CCO1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1COC1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 69.39 |
CC#CC1=C(O)C=C(C)S1 | CC#Cc1sc(C)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.218 | 43.2728 | 2.13352 | 2 | 1 | 18 | 20.23 |
CCCCN(N=C)C(N)=S | C=NN(CCCC)C(N)=S | false | CCCCC(CC)C(C)C | 159.258 | 47.9484 | 0.9477 | 2 | 1 | 23 | 41.62 | |
CC1=C(CN)NC(N)=C1Cl | Cc1c(CN)[nH]c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 42.8435 | 1.01742 | 2 | 3 | 20 | 67.83 |
NC1=NC=C(Cl)C(N)=C1O | Nc1ncc(Cl)c(N)c1O | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 159.576 | 39.7366 | 0.605 | 4 | 3 | 16 | 85.16 |
OC1=CSC2=C1CC1CC21 | Oc1csc2c1CC1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1CC1C2 | 152.218 | 40.5358 | 2.1133 | 2 | 1 | 18 | 20.23 |
CC1CCCC2=C1SC=N2 | CC1CCCc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCCC2 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
CC1=CC=C2SC(N)=NN12 | Cc1ccc2sc(N)nn12 | false | CC1CC2CCC(C)C2C1 | c1cc2scnn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC1=C(Cl)C(N)=COC1=O | Cc1c(Cl)c(N)coc1=O | false | CC1CCC(C)C(C)C1C | O=c1cccco1 | 159.572 | 39.1374 | 1.18382 | 3 | 1 | 16 | 56.23 |
O=CNS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)NC=O | false | CCCCC(C)(C)CCC | 157.15 | 34.7285 | -1.3437 | 3 | 1 | 13 | 63.24 | |
OC1C2CC1CS(=O)(=O)C2 | O=S1(=O)CC2CC(C1)C2O | false | CC1C2CC1CC(C)(C)C2 | O=S1(=O)CC2CC(C2)C1 | 162.21 | 36.2576 | -0.5882 | 3 | 1 | 20 | 54.37 |
O=CN1CC1C1=CSN=N1 | O=CN1CC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CN1 | 155.182 | 35.42 | 0.0512 | 4 | 0 | 15 | 45.86 |
OC(C#N)C1CS(=O)(=O)C1 | N#CC(O)C1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 161.182 | 33.7636 | -1.08452 | 4 | 1 | 17 | 78.16 |
CN=C1NSC(=O)N1C=C | C=Cn1c(=NC)[nH]sc1=O | false | CCC1CCC(C)C1CC | N=c1[nH]sc(=O)[nH]1 | 157.198 | 40.8037 | -0.1311 | 4 | 1 | 17 | 50.15 |
NC1=C(C(Cl)=CS1)[N+]([O-])=O | Nc1scc(Cl)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 178.6 | 40.3958 | 1.8919 | 4 | 1 | 13 | 69.16 |
CC1=CSC(CC=NN)=N1 | Cc1csc(CC=NN)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 43.2344 | 0.93852 | 4 | 1 | 19 | 51.27 |
CC1=NC(OCC#C)=NS1 | C#CCOc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 154.194 | 38.974 | 0.85852 | 4 | 0 | 16 | 35.01 |
C#CC(C#C)C1=NSC=C1 | C#CC(C#C)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 147.202 | 42.521 | 1.4931 | 2 | 0 | 15 | 12.89 |
CC1C(C)=C(C)OS1(=O)=O | CC1=C(C)C(C)S(=O)(=O)O1 | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)CC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
C=COCOC1=CN=CS1 | C=COCOc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.194 | 38.891 | 1.6395 | 4 | 0 | 17 | 31.35 |
CC(=C)N1OC=NNC1=S | C=C(C)N1OC=NNC1=S | false | CC(C)C1CCCCC1C | S=C1NN=CON1 | 157.198 | 41.9637 | 0.585 | 3 | 1 | 17 | 36.86 |
C=CS(=O)(=O)C(=O)C1CC1 | C=CS(=O)(=O)C(=O)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 160.194 | 36.8478 | 0.4813 | 3 | 0 | 18 | 51.21 |
NC1(COC1)C1=CSN=C1 | NC1(c2cnsc2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1COC1 | 156.21 | 38.7984 | 0.3273 | 4 | 1 | 18 | 48.14 |
CC1=NC=C(O1)S(N)(=O)=O | Cc1ncc(S(N)(=O)=O)o1 | false | CC1CCC(C(C)(C)C)C1 | c1cocn1 | 162.17 | 32.6132 | -0.36958 | 4 | 1 | 16 | 86.19 |
OC1CC11OC=CS1(=O)=O | O=S1(=O)C=COC12CC2O | false | CC1CC12CCCC2(C)C | O=S1(=O)C=COC12CC2 | 162.166 | 32.4996 | -0.6365 | 4 | 1 | 16 | 63.6 |
CC1CCS(=O)(=O)NC1C | CC1CCS(=O)(=O)NC1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCCN1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
CC1CNCC2=C1N=NS2 | CC1CNCc2snnc21 | false | CC1CCCC2CCCC12 | C1Cc2nnsc2CN1 | 155.226 | 40.0307 | 0.7448 | 4 | 1 | 19 | 37.81 |
NC(=N)CNS(=O)(=O)C=C | C=CS(=O)(=O)NCC(=N)N | false | CCC(C)(C)CCC(C)C | 163.202 | 39.0336 | -1.01473 | 3 | 3 | 19 | 96.04 | |
OCS(=O)(=O)CNC1CC1 | O=S(=O)(CO)CNC1CC1 | false | CCC(C)(C)CCC1CC1 | C1CC1 | 165.214 | 37.0303 | -0.9395 | 4 | 2 | 21 | 66.4 |
O=C1CN(C1)C1=CSC=C1 | O=C1CN(c2ccsc2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CN(c2ccsc2)C1 | 153.206 | 41.539 | 1.1372 | 3 | 0 | 17 | 20.31 |
OCC1=C(N=CS1)N1CC1 | OCc1scnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nc(N2CC2)cs1 | 156.21 | 40.2498 | 0.4554 | 4 | 1 | 18 | 36.13 |
CC1C2=NSN=C2C1(C)C | CC1c2nsnc2C1(C)C | false | CC1C2CCCC2C1(C)C | C1Cc2nsnc21 | 154.238 | 41.35 | 1.9328 | 3 | 0 | 20 | 25.78 |
CCNNS(=O)(=O)C=CC | CC=CS(=O)(=O)NNCC | false | CCCCC(C)(C)CCC | 164.23 | 40.5462 | -0.0361 | 3 | 2 | 22 | 58.2 | |
CN1CC=C(C#C)S1(=O)=O | C#CC1=CCN(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.38 |
CC1CC(C1C)S(N)(=O)=O | CC1CC(S(N)(=O)=O)C1C | false | CC1CC(C(C)(C)C)C1C | C1CCC1 | 163.242 | 39.8402 | 0.3194 | 2 | 1 | 23 | 60.16 |
NC1=CC=C(Cl)C(CO)=N1 | Nc1ccc(Cl)c(CO)n1 | false | CCC1CC(C)CCC1C | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
CCN1SC(=O)C(=N)N1C | CCn1sc(=O)c(=N)n1C | false | CCC1CC(C)C(C)C1C | N=c1[nH][nH]sc1=O | 159.214 | 39.0787 | -0.25233 | 5 | 1 | 19 | 50.78 |
CN(O)C1=NC=CS1(=O)=O | CN(O)C1=NC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 162.17 | 35.0443 | -0.437 | 5 | 1 | 16 | 69.97 |
OCC1NS(=O)(=O)CC=C1 | O=S1(=O)CC=CC(CO)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
CCC1=NSC(O)=C1OC | CCc1nsc(O)c1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.21 | 39.7088 | 1.4197 | 4 | 1 | 19 | 42.35 |
CCC1(CC1)NC(=S)NC | CCC1(NC(=S)NC)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 158.27 | 47.0494 | 1.0229 | 1 | 2 | 24 | 24.06 |
CN1CC(=N)N(C=O)C1=S | CN1CC(=N)N(C=O)C1=S | true | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 157.198 | 40.8577 | -0.34763 | 3 | 1 | 17 | 47.4 |
CN1C=NC(=O)C(Cl)=C1N | Cn1cnc(=O)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]cn1 | 159.576 | 38.9004 | 0.0159 | 4 | 1 | 16 | 60.91 |
C1CN2CC3=C(C=CS3)C12 | c1cc2c(s1)CN1CCC21 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)CN1CCC21 | 151.234 | 42.087 | 2.0085 | 2 | 0 | 19 | 3.24 |
N#CC1=CC2=CSC=C2O1 | N#Cc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 149.174 | 38.806 | 2.36598 | 3 | 0 | 13 | 36.93 |
CC(C)NS(=O)(=O)N(C)O | CC(C)NS(=O)(=O)N(C)O | true | CC(C)CC(C)(C)C(C)C | 168.218 | 36.741 | -0.4498 | 3 | 2 | 22 | 69.64 | |
C=C1CNC2CC1S2(=O)=O | C=C1CNC2CC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | C=C1CNC2CC1S2(=O)=O | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
C(C1CCN1)C1=CSC=C1 | c1cc(CC2CCN2)cs1 | false | C1CCC(CC2CCC2)C1 | c1cc(CC2CCN2)cs1 | 153.25 | 44.4307 | 1.6525 | 2 | 1 | 21 | 12.03 |
NC1=NSC2=C1C=CN2O | Nc1nsc2c1ccn2O | false | CC1CCC2C(C)CCC12 | c1cc2cnsc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
C=CC(=C)N1C=CSC1=N | C=CC(=C)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 152.222 | 43.6907 | 1.68577 | 3 | 1 | 18 | 28.78 |
C=C1NC(=S)N2CC12C#N | C=C1NC(=S)N2CC12C#N | true | CCC12CC1C(C)CC2C | C=C1NC(=S)N2CC12 | 151.194 | 39.9237 | -0.03382 | 2 | 1 | 15 | 38.83 |
CC(C)CCC1=NSN=N1 | CC(C)CCc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 157.242 | 40.863 | 1.5217 | 4 | 0 | 21 | 38.67 |
CN1C=CC(=O)CNC1=S | CN1C=CC(=O)CNC1=S | true | CC1CCC(C)C(C)CC1 | O=C1C=CNC(=S)NC1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
CC1=NSC=C1C1COC1 | Cc1nscc1C1COC1 | false | CC1CCCC1C1CCC1 | c1nscc1C1COC1 | 155.222 | 40.411 | 1.56532 | 3 | 0 | 19 | 22.12 |
S=C1NCC2(N1)C=CC=C2 | S=C1NCC2(C=CC=C2)N1 | false | CC1CCC2(CCCC2)C1 | S=C1NCC2(C=CC=C2)N1 | 152.222 | 44.7474 | 0.3289 | 1 | 2 | 18 | 24.06 |
CCN1C(=N)SC(N)=C1O | CCn1c(O)c(N)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.9149 | 0.33677 | 5 | 3 | 19 | 75.03 |
CC1=C2C=C(O)SN2C=N1 | Cc1ncn2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cncn2s1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
CC1CC2=C(N1)C(Cl)=CS2 | CC1Cc2scc(Cl)c2N1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCN2 | 173.668 | 46.1177 | 2.758 | 2 | 1 | 18 | 12.03 |
NC1CC11N=CNS1(=O)=O | NC1CC12N=CNS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NC=NC12CC2 | 161.186 | 35.8709 | -1.625 | 4 | 2 | 17 | 84.55 |
CCNS(=O)(=O)C#CCC | CCC#CS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 161.226 | 40.6635 | 0.2966 | 2 | 1 | 21 | 46.17 | |
O=C1NSN=C1CC1CN1 | O=c1[nH]snc1CC1CN1 | false | CC1CCCC1CC1CC1 | O=c1[nH]snc1CC1CN1 | 157.198 | 38.2294 | -0.6543 | 4 | 2 | 17 | 67.69 |
O=S1(=O)C2OC3CC2OC13 | O=S1(=O)C2OC3CC2OC31 | false | CC1(C)C2CC3CC2CC31 | O=S1(=O)C2OC3CC2OC31 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 52.6 |
O=S1(=O)C2NC1C1NCC21 | O=S1(=O)C2NC1C1NCC12 | false | CC1(C)C2CC1C1CCC12 | O=S1(=O)C2NC1C1NCC12 | 160.198 | 34.9122 | -1.7418 | 4 | 2 | 18 | 58.2 |
CNS(=O)(=O)NC=NC=C | C=CN=CNS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 163.202 | 39.8042 | -0.788 | 3 | 2 | 19 | 70.56 | |
OCC#CC1=CC(Cl)=CS1 | OCC#Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 172.636 | 43.2928 | 1.7453 | 2 | 1 | 15 | 20.23 |
OC1=C(CCC=O)SN=C1 | O=CCCc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 38.1638 | 0.9802 | 4 | 1 | 17 | 50.19 |
CC(C)S(=O)(=O)N(N)C=N | CC(C)S(=O)(=O)N(N)C=N | true | CCC(C)C(C)(C)C(C)C | 165.218 | 38.8659 | -0.49263 | 4 | 2 | 21 | 87.25 | |
NC1=C(CC#C)C=C(O)S1 | C#CCc1cc(O)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 153.206 | 42.9332 | 1.2116 | 3 | 2 | 17 | 46.25 |
C1ON2C=CSC2=NN=C1 | C1=CN2OCC=NN=C2S1 | false | C1CCC2CCCC2CC1 | C1=CN2OCC=NN=C2S1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CCOCCCS(N)(=O)=O | CCOCCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 167.23 | 39.0842 | -0.2985 | 3 | 1 | 23 | 69.39 | |
ClC1=CN=CN(C=C)C1=N | C=Cn1cncc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1ccnc[nH]1 | 155.588 | 39.4787 | 1.11647 | 3 | 1 | 16 | 41.67 |
CS(=O)(=O)C(=C)CC(O)=O | C=C(CC(=O)O)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.182 | 36.2366 | 0.0194 | 3 | 1 | 18 | 71.44 | |
NC(=S)NCCOCC#C | C#CCOCCNC(N)=S | false | CCCCCCCC(C)C | 158.226 | 44.4401 | -0.5306 | 2 | 2 | 20 | 47.28 | |
CCN1C=CC2=NSC=C12 | CCn1ccc2nscc21 | false | CCC1CCC2CCCC12 | c1cc2nscc2[nH]1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
CN1C=C(Cl)C=C1C=CO | Cn1cc(Cl)cc1C=CO | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.6 | 42.0858 | 2.2072 | 2 | 1 | 18 | 25.16 |
CC1=CN2C=C(N)SC2=C1 | Cc1cc2sc(N)cn2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
O=CC1=C(SN=N1)N1CC1 | O=Cc1nnsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1N1CC1 | 155.182 | 37.5095 | 0.1706 | 5 | 0 | 15 | 45.86 |
O=CC1C2CS(=O)(=O)NN12 | O=CC1C2CS(=O)(=O)NN12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CN2N1 | 162.17 | 32.4015 | -1.9139 | 4 | 1 | 16 | 66.25 |
NC1C2NCC2OS1(=O)=O | NC1C2NCC2OS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2NCC2O1 | 164.186 | 33.5589 | -2.0284 | 5 | 2 | 18 | 81.42 |
CCC=COC1=NSN=N1 | CCC=COc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 157.198 | 37.763 | 1.2356 | 5 | 0 | 17 | 47.9 |
O=S1(=O)C2C3C4C1C2CN34 | O=S1(=O)C2C3CN4C2C4C31 | false | CC1(C)C2C3CC4C2C4C31 | O=S1(=O)C2C3CN4C2C4C31 | 157.194 | 34.2678 | -1.1518 | 3 | 0 | 17 | 37.15 |
OC1CCNC2=CSN=C12 | OC1CCNc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1NCCC2 | 156.21 | 40.1805 | 0.9921 | 4 | 2 | 18 | 45.15 |
C1C=COC1C1=CSC=N1 | C1=COC(c2cscn2)C1 | false | C1CCC(C2CCCC2)C1 | C1=COC(c2cscn2)C1 | 153.206 | 39.697 | 2.1182 | 3 | 0 | 17 | 22.12 |
CNC1=CC(Cl)=CN1C=C | C=Cn1cc(Cl)cc1NC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 156.616 | 45.3757 | 2.2837 | 2 | 1 | 19 | 16.96 |
OCC1=C(SC=C1)C=CO | OC=Cc1sccc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 41.9046 | 1.7691 | 3 | 2 | 18 | 40.46 |
NC1=C(CC(O)=O)SC=C1 | Nc1ccsc1CC(=O)O | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.194 | 40.0712 | 0.9574 | 3 | 2 | 17 | 63.32 |
CC=CC1=CC(CO)=NS1 | CC=Cc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
NC1=CSC2=C1CCCN2 | Nc1csc2c1CCCN2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)NCCC2 | 154.238 | 45.5421 | 1.6884 | 3 | 2 | 20 | 38.05 |
ClC1=COC2=C1C1CC2O1 | Clc1coc2c1C1CC2O1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c(o1)C1CC2O1 | 156.568 | 34.902 | 2.4491 | 2 | 0 | 15 | 22.37 |
CCN1C=CC(C)NC1=S | CCN1C=CC(C)NC1=S | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CC=C(C)C#CS(N)(=O)=O | CC=C(C)C#CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
COC(=C)C1=CC(C)=NS1 | C=C(OC)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
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