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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CON1N=CC2=CSC=C12 | COn1ncc2cscc21 | false | CCC1CCC2CCCC12 | c1n[nH]c2cscc12 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
CC1=C(Cl)C(OC=C)=CO1 | C=COc1coc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.584 | 39.28 | 2.76372 | 2 | 0 | 17 | 22.37 |
CN1N2C=CSC2=CC1=N | Cn1c(=N)cc2sccn21 | false | CC1CC2CCCC2C1C | N=c1cc2sccn2[nH]1 | 153.21 | 40.0997 | 0.81877 | 4 | 1 | 17 | 33.19 |
C1CCC2=C(CC1)N=NS2 | C1CCc2nnsc2CC1 | false | C1CCC2CCCC2CC1 | C1CCc2nnsc2CC1 | 154.238 | 41.168 | 1.807 | 3 | 0 | 20 | 25.78 |
C=C1CC2=C(SC=N2)C=C1 | C=C1C=Cc2scnc2C1 | false | CC1CCC2CCCC2C1 | C=C1C=Cc2scnc2C1 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
OCC1=NC=C(S1)C1CN1 | OCc1ncc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CN2)s1 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 55.06 |
CCNS(=O)(=O)C(=O)C=C | C=CC(=O)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
NCC(=C)C1=CNSC1=N | C=C(CN)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 155.226 | 42.6128 | 0.52757 | 3 | 3 | 19 | 65.66 |
C#CC1=CC2=NSN=C2C1 | C#CC1=Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nsnc2C1 | 148.19 | 40.423 | 1.1108 | 3 | 0 | 14 | 25.78 |
OCC1CC2=C(O1)SN=C2 | OCC1Cc2cnsc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCO2 | 157.194 | 37.3198 | 0.4389 | 4 | 1 | 17 | 42.35 |
O=CS(=O)(=O)N1C=CC=N1 | O=CS(=O)(=O)n1cccn1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 160.154 | 33.2953 | -0.7488 | 5 | 0 | 14 | 69.03 |
NC1=CC=CC(CO)=C1Cl | Nc1cccc(CO)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 157.6 | 41.7872 | 1.4145 | 2 | 2 | 18 | 46.25 |
CCC1=C(C=O)C(N)=CS1 | CCc1scc(N)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 43.4969 | 1.7052 | 3 | 1 | 19 | 43.09 |
CNCCC1=C(C)SN=C1 | CNCCc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 44.4817 | 1.21342 | 3 | 1 | 22 | 24.92 |
OC1C2CC1NC(=S)NC2 | OC1C2CNC(=S)NC1C2 | false | CC1CCC2CC(C1)C2C | S=C1NCC2CC(C2)N1 | 158.226 | 41.6382 | -0.7865 | 2 | 3 | 20 | 44.29 |
O=C1NC=C2NC(=S)NC12 | O=C1NC=C2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | O=C1NC=C2NC(=S)NC12 | 155.182 | 38.8831 | -1.1961 | 2 | 3 | 15 | 53.16 |
CC1=CC(Cl)=CC=C1CN | Cc1cc(Cl)ccc1CN | false | CCC1CCC(C)CC1C | c1ccccc1 | 155.628 | 44.0804 | 2.10712 | 1 | 1 | 20 | 26.02 |
CCC1=CSC(CC)=C1O | CCc1csc(CC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.25 | 44.7398 | 2.5785 | 2 | 1 | 22 | 20.23 |
CN(C)CC=CS(O)(=O)=O | CN(C)CC=CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 165.214 | 39.2426 | -0.0505 | 3 | 1 | 21 | 57.61 | |
CC1=NSC=C1OCC#N | Cc1nscc1OCC#N | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 37.959 | 1.3539 | 4 | 0 | 16 | 45.91 |
CN(C)C(=S)NC(C)(C)C | CN(C)C(=S)NC(C)(C)C | true | CC(C)C(C)CC(C)(C)C | 160.286 | 49.1737 | 1.221 | 1 | 1 | 26 | 15.27 | |
CNNC(=N)C1=CSC=C1 | CNNC(=N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.226 | 43.3431 | 0.79747 | 3 | 3 | 19 | 47.91 |
CC1=NSC(C)=C1C(N)=N | Cc1nsc(C)c1C(=N)N | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 155.226 | 42.6041 | 1.04401 | 3 | 2 | 19 | 62.76 |
NC1C2OC3=C(SN=N3)C12 | NC1C2Oc3nnsc3C12 | false | CC1C2CC3CCCC3C12 | C1C2Oc3nnsc3C12 | 155.182 | 35.0414 | -0.2764 | 5 | 1 | 15 | 61.03 |
CC12CC(O)(C=C1)S2(=O)=O | CC12C=CC(O)(C1)S2(=O)=O | false | CC12CCC(C)(C1)C2(C)C | O=S1(=O)C2C=CC1C2 | 160.194 | 36.0316 | -0.178 | 3 | 1 | 18 | 54.37 |
CCCC1(CN1)S(O)(=O)=O | CCCC1(S(=O)(=O)O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 165.214 | 37.1903 | -0.0262 | 3 | 2 | 21 | 76.31 |
C=CC1=C(NSC1=N)C=O | C=Cc1c(C=O)[nH]sc1=N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 154.194 | 40.0029 | 1.01117 | 3 | 2 | 16 | 56.71 |
COC=CC1=CN=C(N)S1 | COC=Cc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 42.5694 | 1.3424 | 4 | 1 | 18 | 48.14 |
CC1=NC=CC(Cl)=C1C#N | Cc1nccc(Cl)c1C#N | false | CCC1C(C)CCCC1C | c1ccncc1 | 152.584 | 38.699 | 1.9151 | 2 | 0 | 15 | 36.68 |
CC(C)OC1=CSN=C1N | CC(C)Oc1csnc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 158.226 | 42.2904 | 1.5125 | 4 | 1 | 20 | 48.14 |
ClC1=CC2=CSC=C2N=C1 | Clc1cnc2cscc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2cscc2c1 | 169.636 | 44.63 | 2.9497 | 2 | 0 | 14 | 12.89 |
CN1SC(=O)C(=C1)C1CN1 | Cn1cc(C2CN2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1s[nH]cc1C1CN1 | 156.21 | 40.3037 | 0.0911 | 4 | 1 | 18 | 43.94 |
O=S1(=O)OC2C3OCC1C23 | O=S1(=O)OC2C3OCC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)OC2C3OCC1C32 | 162.166 | 30.8108 | -0.8878 | 4 | 0 | 16 | 52.6 |
C=CS(=O)(=O)C1NC1C=O | C=CS(=O)(=O)C1NC1C=O | true | CCC1CC1C(C)(C)CC | C1CN1 | 161.182 | 35.8925 | -0.9585 | 4 | 1 | 17 | 73.15 |
COC(CN)CS(N)(=O)=O | COC(CN)CS(N)(=O)=O | true | CCC(CC)CC(C)(C)C | 168.218 | 37.8256 | -1.7514 | 4 | 2 | 22 | 95.41 | |
C1CC2=C(SC=N2)C=NN1 | C1=NNCCc2ncsc21 | false | C1CCC2CCCC2CC1 | C1=NNCCc2ncsc21 | 153.21 | 41.4147 | 0.6227 | 4 | 1 | 17 | 37.28 |
CCONC(=S)NCC#C | C#CCNC(=S)NOCC | false | CCCCC(C)CCCC | 158.226 | 44.1954 | 0.0352 | 2 | 2 | 20 | 33.29 | |
CN=C1N=C(C)SN1C=O | CN=c1nc(C)sn1C=O | false | CCC1CC(C)CC1CC | N=c1ncs[nH]1 | 157.198 | 38.4765 | -0.17818 | 5 | 0 | 17 | 47.25 |
O=S1(=O)C=CC2=CON=C12 | O=S1(=O)C=Cc2conc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2conc21 | 157.15 | 32.7228 | 0.4326 | 4 | 0 | 13 | 60.17 |
ClC1=CC=CC(C#N)=C1Cl | N#Cc1cccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 172.014 | 41.177 | 2.86508 | 1 | 0 | 13 | 23.79 |
CC(O)=C(C)C1=CSN=C1 | CC(O)=C(C)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.222 | 43.0108 | 2.452 | 3 | 1 | 19 | 33.12 |
CN=CNC(=S)NC1CC1 | CN=CNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 157.242 | 46.3074 | 0.271 | 2 | 2 | 21 | 36.42 |
CC=NN1C=C(C)SC1=N | CC=Nn1cc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 155.226 | 42.4647 | 1.19129 | 4 | 1 | 19 | 41.14 |
CC1=CC(=C)N(O)C(=S)N1 | C=C1C=C(C)NC(=S)N1O | false | CC1CC(C)C(C)C(C)C1 | C=C1C=CNC(=S)N1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
COC(C)C1=CSC=C1O | COC(C)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.222 | 41.4078 | 2.1611 | 3 | 1 | 20 | 29.46 |
N=C1NC(=S)N2C=CCC12 | N=C1NC(=S)N2C=CCC12 | true | CC1CC(C)C2CCCC12 | N=C1NC(=S)N2C=CCC12 | 153.21 | 42.8444 | 0.43977 | 2 | 2 | 17 | 39.12 |
CC=C1CC(N)S(=O)(=O)O1 | CC=C1CC(N)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 163.198 | 36.3542 | -0.0749 | 4 | 1 | 19 | 69.39 |
CC1=C(CN)SC(C=C)=N1 | C=Cc1nc(C)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.238 | 44.8334 | 1.55322 | 3 | 1 | 20 | 38.91 |
CC1=C2C3CN3NC2=NS1 | Cc1snc2c1C1CN1N2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1CN1N2 | 153.21 | 39.9207 | 1.14872 | 4 | 1 | 17 | 27.93 |
CC(CC#C)N(N)C(N)=S | C#CCC(C)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 157.242 | 45.7238 | -0.1825 | 2 | 2 | 21 | 55.28 | |
CC(C)=CC1=NSNC1=O | CC(C)=Cc1ns[nH]c1=O | false | CC(C)CC1CCCC1C | O=c1cns[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CC=COC1=CNC(=O)S1 | CC=COc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
OC1(CCC1)C1=NC=NS1 | OC1(c2ncns2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nsc(C2CCC2)n1 | 156.21 | 37.6568 | 0.9096 | 4 | 1 | 18 | 46.01 |
CC1CC1CC1=CN=CS1 | CC1CC1Cc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(CC2CC2)s1 | 153.25 | 43.089 | 2.3416 | 2 | 0 | 21 | 12.89 |
C#CC1=CSC2=C1ON=N2 | C#Cc1csc2nnoc12 | false | CCC1CCC2CCCC12 | c1cc2onnc2s1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
C=CS(=O)(=O)C=CCC#N | C=CS(=O)(=O)C=CCC#N | true | CCCCCC(C)(C)CC | 157.194 | 38.4868 | 0.97208 | 3 | 0 | 17 | 57.93 | |
CNC(=S)N1CCOC=C1 | CNC(=S)N1C=COCC1 | false | CCC(C)C1CCCCC1 | C1=COCCN1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CC1(C)CN2N=CC(Cl)=C12 | CC1(C)Cn2ncc(Cl)c21 | false | CC1CCC2CC(C)(C)C12 | c1cc2n(n1)CC2 | 156.616 | 40.263 | 1.8277 | 2 | 0 | 19 | 17.82 |
CC1=NSC(=N1)C1CC1O | Cc1nsc(C2CC2O)n1 | false | CC1CCC(C2CC2C)C1 | c1nsc(C2CC2)n1 | 156.21 | 38.0108 | 0.69472 | 4 | 1 | 18 | 46.01 |
C1CN1N=CC1=CC=CS1 | C(=NN1CC1)c1cccs1 | false | C1CCC(CCC2CC2)C1 | C(=NN1CC1)c1cccs1 | 152.222 | 43.486 | 1.3976 | 3 | 0 | 18 | 15.37 |
C=COC1=C(C=NS1)C#C | C#Cc1cnsc1OC=C | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 40.874 | 1.6467 | 3 | 0 | 15 | 22.12 |
OC(CC=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)CC=O | false | CCCC(C)C(C)(C)CC | 162.166 | 34.4406 | -1.1007 | 4 | 1 | 16 | 71.44 | |
O=C1CS(=O)(=O)C2(CC2)O1 | O=C1CS(=O)(=O)C2(CC2)O1 | true | CC1CC(C)(C)C2(CC2)C1 | O=C1CS(=O)(=O)C2(CC2)O1 | 162.166 | 31.8438 | -0.5519 | 4 | 0 | 16 | 60.44 |
ON1C=NN2C=C(Cl)C=C12 | On1cnn2cc(Cl)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]cnn2c1 | 157.56 | 35.3765 | 1.0265 | 4 | 1 | 14 | 42.46 |
NC1=C(CC#C)NSC1=O | C#CCc1[nH]sc(=O)c1N | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 154.194 | 41.8891 | 0.1943 | 3 | 2 | 16 | 58.88 |
CC1(CO)C=CNS1(=O)=O | CC1(CO)C=CNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CNCC(C)S(=O)(=O)C#N | CNCC(C)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 162.214 | 37.9215 | -0.50982 | 4 | 1 | 20 | 69.96 | |
CN1OCC2(C)CN2C1=S | CN1OCC2(C)CN2C1=S | true | CC1CCC2(C)CC2C1C | S=C1NOCC2CN12 | 158.226 | 41.424 | 0.2226 | 2 | 0 | 20 | 15.48 |
N=CNC1=CSC=C1C#C | C#Cc1cscc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 150.206 | 44.6604 | 1.74837 | 2 | 2 | 16 | 35.88 |
NNC(=O)NC1=CSC=C1 | NNC(=O)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.198 | 40.6608 | 0.7433 | 3 | 3 | 17 | 67.15 |
CCC(=CNC)S(C)(=O)=O | CCC(=CNC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.242 | 42.2775 | 0.5018 | 3 | 1 | 23 | 46.17 | |
CNCC1=CC(Cl)=CN1O | CNCc1cc(Cl)cn1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 39.3902 | 1.0982 | 3 | 2 | 19 | 37.19 |
ON=C1C2CC2CS1(=O)=O | O=S1(=O)CC2CC2C1=NO | false | CCC1C2CC2CC1(C)C | N=C1C2CC2CS1(=O)=O | 161.182 | 34.6053 | -0.1614 | 4 | 1 | 17 | 66.73 |
CC1CC2=C(O1)C(Cl)=CN2 | CC1Cc2[nH]cc(Cl)c2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2c([nH]1)CCO2 | 157.6 | 39.5967 | 1.9915 | 1 | 1 | 18 | 25.02 |
O=S(=O)(C#N)C1CC=NN1 | N#CS(=O)(=O)C1CC=NN1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 159.17 | 34.5655 | -0.81252 | 5 | 1 | 15 | 82.32 |
CNNS(=O)(=O)C=CCN | CNNS(=O)(=O)C=CCN | true | CCCCC(C)(C)CCC | 165.218 | 39.3096 | -1.4874 | 4 | 3 | 21 | 84.22 | |
ONS(=O)(=O)N1CCC=C1 | O=S(=O)(NO)N1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 164.186 | 34.305 | -0.5706 | 3 | 2 | 18 | 69.64 |
OC1=C(N=NS1)C#CC=C | C=CC#Cc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 152.178 | 38.6488 | 0.7812 | 4 | 1 | 14 | 46.01 |
OCC1C=CCCS1(=O)=O | O=S1(=O)CCC=CC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
CC1=C(N=CS1)C(O)CO | Cc1scnc1C(O)CO | false | CCC(C)C1CCCC1C | c1cscn1 | 159.21 | 38.8966 | 0.47722 | 4 | 2 | 19 | 53.35 |
C=CN1SC2=NC=NC2=C1 | C=Cn1cc2ncnc-2s1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]sc-2n1 | 151.194 | 40.908 | 1.5449 | 4 | 0 | 15 | 30.71 |
CC1=NSC2=C1OC=C2O | Cc1nsc2c(O)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
S=C1NCC2(CC#N)CN12 | N#CCC12CNC(=S)N1C2 | false | CCCC12CCC(C)C1C2 | S=C1NCC2CN12 | 153.21 | 40.2677 | -0.15742 | 2 | 1 | 17 | 38.83 |
S=C1NCCNCC=CN1 | S=C1NC=CCNCCN1 | false | CC1CCCCCCCC1 | S=C1NC=CCNCCN1 | 157.242 | 45.7461 | -0.4326 | 2 | 3 | 21 | 36.09 |
CC1=NN=C(S1)C(=C)C#N | C=C(C#N)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 151.194 | 39.293 | 1.3833 | 4 | 0 | 15 | 49.57 |
NC1=C2OC=C(Cl)C2=CN1 | Nc1[nH]cc2c(Cl)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2c[nH]cc2o1 | 156.572 | 39.9871 | 1.9965 | 2 | 2 | 15 | 54.95 |
CC1C2NC3=C(SN=N3)C12 | CC1C2Nc3nnsc3C12 | false | CC1C2CC3CCCC3C12 | C1C2Nc3nnsc3C12 | 153.21 | 39.2247 | 1.0655 | 4 | 1 | 17 | 37.81 |
CN(C)S(=O)(=O)C=CC=C | C=CC=CS(=O)(=O)N(C)C | false | CCCCC(C)(C)C(C)C | 161.226 | 41.9438 | 0.5775 | 2 | 0 | 21 | 37.38 | |
COCC1=C(C)C(N)=CS1 | COCc1scc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.1814 | 1.78512 | 3 | 1 | 21 | 35.25 |
ClC1=CC=NC2=C1C=CO2 | Clc1ccnc2occc12 | false | CC1CCCC2CCCC12 | c1cnc2occc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
CNC(C=CC)S(N)(=O)=O | CC=CC(NC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
CCC=CCS(=O)(=O)C#C | C#CS(=O)(=O)CC=CCC | false | CCCCCC(C)(C)CC | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
COC(=NN)C1=CSN=C1 | COC(=NN)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.198 | 39.8474 | 0.4098 | 5 | 1 | 17 | 60.5 |
CC1C2CCCC2S1(=O)=O | CC1C2CCCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CCCC21 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
CC1=C(O)SC(CCO)=C1 | Cc1cc(CCO)sc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.222 | 41.5106 | 1.29692 | 3 | 2 | 20 | 40.46 |
NCC1=NOS(=O)(=O)C1=C | C=C1C(CN)=NOS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=NOS1(=O)=O | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
CNC=C(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)=CNC | false | CCCC(C)C(C)(C)CC | 159.21 | 40.5695 | 0.0726 | 3 | 1 | 19 | 46.17 | |
ONC(=S)N1C=CCC=N1 | ONC(=S)N1C=CCC=N1 | true | CCC(C)C1CCCCC1 | C1=CNN=CC1 | 157.198 | 41.6082 | 0.4553 | 3 | 2 | 17 | 47.86 |
CC(C1CO1)C1=NSC=N1 | CC(c1ncsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CO2)ns1 | 156.21 | 38.064 | 1.0404 | 4 | 0 | 18 | 38.31 |
CC1=C(SC=C1)C1CCO1 | Cc1ccsc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1csc(C2CCO2)c1 | 154.234 | 42.366 | 2.51792 | 2 | 0 | 20 | 9.23 |
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