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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(C1CO1)C1=CC=NS1 | NC(c1ccns1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CO2)sn1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 51.44 |
NC1=C2CC(=O)NC2=NS1 | Nc1snc2c1CC(=O)N2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2csnc2N1 | 155.182 | 38.8601 | 0.2199 | 4 | 2 | 15 | 68.01 |
NCS(=O)(=O)N=CN1CC1 | NCS(=O)(=O)N=CN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.202 | 38.0392 | -1.4237 | 3 | 1 | 19 | 75.53 |
C=C1C2C3NC1S(=O)(=O)C23 | C=C1C2C3NC1S(=O)(=O)C32 | false | CC1C2C3CC1C(C)(C)C32 | C=C1C2C3NC1S(=O)(=O)C32 | 157.194 | 36.0495 | -0.7327 | 3 | 1 | 17 | 46.17 |
CS(=O)(=O)C1CN(C1)N=C | C=NN1CC(S(C)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 162.214 | 39.7538 | -0.6692 | 4 | 0 | 20 | 49.74 |
CC(=O)CC(=O)S(C)(=O)=O | CC(=O)CC(=O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 164.182 | 35.1488 | -0.4633 | 4 | 0 | 18 | 68.28 | |
CC(CC=NN)S(O)(=O)=O | CC(CC=NN)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.202 | 38.307 | -0.4027 | 4 | 2 | 20 | 92.75 | |
CN(C)C1=CNC(N)=C1Cl | CN(C)c1c[nH]c(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.62 | 44.5421 | 1.3163 | 2 | 2 | 20 | 45.05 |
OCC=COS(=O)(=O)C=C | C=CS(=O)(=O)OC=CCO | false | CCCCCC(C)(C)CC | 164.182 | 36.4276 | -0.0177 | 4 | 1 | 18 | 63.6 | |
COC1CC1OS(C)(=O)=O | COC1CC1OS(C)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
CC1(CNC(=S)N1)C1CN1 | CC1(C2CN2)CNC(=S)N1 | false | CC1CCC(C)(C2CC2)C1 | S=C1NCC(C2CN2)N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 46 |
C1C2CN3SC=NC3=NC12 | C1=NC2=NC3CC3CN2S1 | false | C1CC2CC3CC3CC2C1 | C1=NC2=NC3CC3CN2S1 | 153.21 | 42.119 | 0.7366 | 4 | 0 | 17 | 27.96 |
CC1(CNC1)ONC(N)=S | CC1(ONC(N)=S)CNC1 | false | CC(C)CCC1(C)CCC1 | C1CNC1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
NC1C=CS(=O)(=O)NN=C1 | NC1C=CS(=O)(=O)NN=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCC=NN1 | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
O=C1NSC(CCC#C)=N1 | C#CCCc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
CC(C)(C)ONS(C)(=O)=O | CC(C)(C)ONS(C)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 167.23 | 38.8175 | 0.2657 | 3 | 1 | 23 | 55.4 | |
CC=C1C(C)CCS1(=O)=O | CC=C1C(C)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCCS1(=O)=O | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CC1=C(N)C(C#N)=C(N)S1 | Cc1sc(N)c(C#N)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 153.21 | 42.5958 | 1.0926 | 4 | 2 | 17 | 75.83 |
O=C1OC=C(S1)C1CCC1 | O=c1occ(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1occ(C2CCC2)s1 | 156.206 | 39.447 | 1.9688 | 3 | 0 | 18 | 30.21 |
NN1C=C(Cl)C2=C1ON=C2 | Nn1cc(Cl)c2cnoc21 | false | CC1CC(C)C2CCCC12 | c1cc2cnoc2[nH]1 | 157.56 | 37.1594 | 0.9965 | 4 | 1 | 14 | 56.98 |
ON1C=C(Cl)C2=C1CCO2 | On1cc(Cl)c2c1CCO2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CCO2 | 159.572 | 35.8255 | 1.3137 | 3 | 1 | 16 | 34.39 |
CN(O)C(=S)N(C)CCN | CN(O)C(=S)N(C)CCN | true | CCCC(C)C(C)C(C)C | 163.246 | 43.8319 | -0.5172 | 3 | 2 | 23 | 52.73 | |
CC=CN(C)S(=O)(=O)CN | CC=CN(C)S(=O)(=O)CN | true | CCCC(C)C(C)(C)CC | 164.23 | 40.5512 | -0.3022 | 3 | 1 | 22 | 63.4 | |
CC1NC1C1=CNC=C1Cl | CC1NC1c1c[nH]cc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CN2)c[nH]1 | 156.616 | 41.1414 | 1.7009 | 1 | 2 | 19 | 37.73 |
CC(=O)C1=C2OCC2=CS1 | CC(=O)c1scc2c1OC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 154.19 | 38.6555 | 1.8431 | 3 | 0 | 16 | 26.3 |
CNCC1=C(N)C=C(C)S1 | CNCc1sc(C)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.254 | 46.2321 | 1.35812 | 3 | 2 | 22 | 38.05 |
CC(C)OC1=NSC=C1C | Cc1csnc1OC(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.238 | 42.615 | 2.23872 | 3 | 0 | 21 | 22.12 |
COC1=C(SC=C1)C(C)=C | C=C(C)c1sccc1OC | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
CC1=C(N=CS1(=O)=O)C#N | CC1=C(C#N)N=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CN=C1 | 156.166 | 35.7248 | 0.19818 | 4 | 0 | 14 | 70.29 |
CC1=NN=C(S1)C(=C)CN | C=C(CN)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 155.226 | 42.7344 | 0.81842 | 4 | 1 | 19 | 51.8 |
C=CC1=NSC(NC=O)=C1 | C=Cc1cc(NC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 41.8917 | 1.3544 | 3 | 1 | 16 | 41.99 |
O=C1NSC2=NCCCN12 | O=C1NSC2=NCCCN12 | true | CC1CCC2CCCCC12 | O=C1NSC2=NCCCN12 | 157.198 | 39.7477 | 0.4195 | 3 | 1 | 17 | 44.7 |
NC(C1CCN1)S(O)(=O)=O | NC(C1CCN1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1CNC1 | 166.202 | 35.9317 | -1.4791 | 4 | 3 | 20 | 92.42 |
NC1C(ONS1(=O)=O)C#C | C#CC1ONS(=O)(=O)C1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCON1 | 162.17 | 33.7369 | -1.8624 | 4 | 2 | 16 | 81.42 |
CC12CC1C(=O)S(=O)(=O)N2 | CC12CC1C(=O)S(=O)(=O)N2 | true | CC1C2CC2(C)CC1(C)C | O=C1C2CC2NS1(=O)=O | 161.182 | 33.5745 | -0.7754 | 3 | 1 | 17 | 63.24 |
CC1=NSC2=C1C1CC1C2 | Cc1nsc2c1C1CC1C2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1C1CC1C2 | 151.234 | 41.403 | 2.11112 | 2 | 0 | 19 | 12.89 |
CC1=CC=C(N)N1C(N)=S | Cc1ccc(N)n1C(N)=S | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 155.226 | 45.7648 | 0.47042 | 3 | 2 | 19 | 56.97 |
O=S1(=O)CCC2(CN2)CN1 | O=S1(=O)CCC2(CN2)CN1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)CCC2(CN2)CN1 | 162.214 | 37.1402 | -1.3485 | 3 | 2 | 20 | 68.11 |
CCS(=O)(=O)C(C)(C)C#N | CCS(=O)(=O)C(C)(C)C#N | true | CCC(C)(C)C(C)(C)CC | 161.226 | 39.1528 | 0.72328 | 3 | 0 | 21 | 57.93 | |
CC1CC(O)(C=O)S1(=O)=O | CC1CC(O)(C=O)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 164.182 | 34.0126 | -0.9191 | 4 | 1 | 18 | 71.44 |
CCC(=NO)C1=CC=CS1 | CCC(=NO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 155.222 | 42.9335 | 2.3364 | 3 | 1 | 19 | 32.59 |
CON=C1C=CNS1(=O)=O | CON=C1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1C=CNS1(=O)=O | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
O=S1(=O)CC=CCC2NC12 | O=S1(=O)CC=CCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CC=CCC2NC21 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
NCC=CNS(=O)(=O)C#C | C#CS(=O)(=O)NC=CCN | false | CCCCCC(C)(C)CC | 160.198 | 39.0829 | -1.0311 | 3 | 2 | 18 | 72.19 | |
NS(=O)(=O)NC(C=C)C=O | C=CC(C=O)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 36.2919 | -1.467 | 3 | 2 | 18 | 89.26 | |
NC1=C(CO)C(CO)=CS1 | Nc1scc(CO)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 159.21 | 40.577 | 0.3149 | 4 | 3 | 19 | 66.48 |
CN(NC(C)=O)S(C)(=O)=O | CC(=O)NN(C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 166.202 | 36.4235 | -1.0711 | 3 | 1 | 20 | 66.48 | |
CCC=CC1=C(O)SN=C1 | CCC=Cc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
CC1C2CC1S(=O)(=O)OC2 | CC1C2COS(=O)(=O)C1C2 | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)OCC2CC1C2 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC(=O)C=CNS(C)(=O)=O | CC(=O)C=CNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CNC1=CC(Cl)=C(O)N1C | CNc1cc(Cl)c(O)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.6345 | 1.4258 | 3 | 2 | 19 | 37.19 |
CN1CC2CC1CS2(=O)=O | CN1CC2CC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=S1(=O)CC2CC1CN2 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.38 |
C=CC1CNC=CS1(=O)=O | C=CC1CNC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
N=CN1CC2CN2S1(=O)=O | N=CN1CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2CN21 | 161.186 | 34.9035 | -1.16193 | 3 | 1 | 17 | 64.24 |
CC#CC1=CN=C(S1)C#C | C#Cc1ncc(C#CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 147.202 | 42.601 | 1.4958 | 2 | 0 | 15 | 12.89 |
CC1C(C)C1(C)S(C)(=O)=O | CC1C(C)C1(C)S(C)(=O)=O | true | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 162.254 | 41.5768 | 1.0755 | 2 | 0 | 24 | 34.14 |
O=CC1=CC2=NSC=C2O1 | O=Cc1cc2nscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2nscc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
OC1CC11N=CNS1(=O)=O | O=S1(=O)NC=NC12CC2O | false | CC1CC12CCCC2(C)C | O=S1(=O)NC=NC12CC2 | 162.17 | 33.9023 | -1.5914 | 4 | 2 | 16 | 78.76 |
O=CC1=NSC2=C1SC=C2 | O=Cc1nsc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
CC1N=C2SN=CN2C1=C | C=C1C(C)N=C2SN=CN12 | false | CC1CC2CCCC2C1C | C=C1CN=C2SN=CN12 | 153.21 | 43.959 | 1.2503 | 4 | 0 | 17 | 27.96 |
CC1CCN1C1=NSN=C1 | CC1CCN1c1cnsn1 | false | CC1CCC1C1CCCC1 | c1nsnc1N1CCC1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 29.02 |
S=C1NCCN2CC=CN12 | S=C1NCCN2CC=CN12 | true | CC1CCCC2CCCC12 | S=C1NCCN2CC=CN12 | 155.226 | 43.1527 | -0.0792 | 2 | 1 | 19 | 18.51 |
O=C1C2CC2OCS1(=O)=O | O=C1C2CC2OCS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=C1C2CC2OCS1(=O)=O | 162.166 | 31.7738 | -0.696 | 4 | 0 | 16 | 60.44 |
CC1CC1C1=CSC(O)=C1 | CC1CC1c1csc(O)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)cs1 | 154.234 | 42.5058 | 2.5771 | 2 | 1 | 20 | 20.23 |
CC(CCO)S(=O)(=O)C=O | CC(CCO)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 166.198 | 36.8351 | -0.6377 | 4 | 1 | 20 | 71.44 | |
CCS(=O)(=O)CN(O)C=N | CCS(=O)(=O)CN(O)C=N | true | CCC(C)CC(C)(C)CC | 166.202 | 36.737 | -0.32313 | 4 | 2 | 20 | 81.46 | |
CC(C#C)N(N)C(=S)NO | C#CC(C)N(N)C(=S)NO | false | CCC(C)C(C)C(C)CC | 159.214 | 41.8416 | -0.5525 | 3 | 3 | 19 | 61.52 | |
C=CN1SC(C=C)=CC1=N | C=Cc1cc(=N)n(C=C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 152.222 | 44.6417 | 1.77257 | 3 | 1 | 18 | 28.78 |
CCC1CC1S(=O)(=O)NC | CCC1CC1S(=O)(=O)NC | true | CCC1CC1C(C)(C)CC | C1CC1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
COCC1=C(N)SC=C1Cl | COCc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 177.656 | 44.4544 | 2.1301 | 3 | 1 | 18 | 35.25 |
C=CC(=C)N1N=CSC1=O | C=CC(=C)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 154.194 | 41.901 | 0.9615 | 4 | 0 | 16 | 34.89 |
CC=NOCC1=NN=CS1 | CC=NOCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 157.198 | 38.864 | 1.0604 | 5 | 0 | 17 | 47.37 |
NC1=CC2=C(S1)C(=O)C=N2 | Nc1cc2c(s1)C(=O)C=N2 | false | CC1CC2CCC(C)C2C1 | O=C1C=Nc2ccsc21 | 152.178 | 41.2139 | 1.2289 | 4 | 1 | 14 | 55.45 |
CS(=O)(=O)C1C(O)C1C=O | CS(=O)(=O)C1C(O)C1C=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 164.182 | 34.1926 | -1.4108 | 4 | 1 | 18 | 71.44 |
CC1CN1N1C=CSC1=O | CC1CN1n1ccsc1=O | false | CC1CCCC1C1CC1C | O=c1sccn1N1CC1 | 156.21 | 41.125 | 0.2499 | 4 | 0 | 18 | 25.01 |
NS(=O)(=O)CCC#CC=C | C=CC#CCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 159.21 | 40.5642 | -0.1456 | 2 | 1 | 19 | 60.16 | |
NC1=CC(=O)N(S1)N1CC1 | Nc1cc(=O)n(N2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1ccsn1N1CC1 | 157.198 | 40.9424 | -0.5564 | 5 | 1 | 17 | 51.03 |
C=CC1(CNS1(=O)=O)C#C | C#CC1(C=C)CNS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 157.194 | 38.6835 | -0.5226 | 2 | 1 | 17 | 46.17 |
OC1COC2(CC2)S1(=O)=O | O=S1(=O)C(O)COC12CC2 | false | CC1CCC2(CC2)C1(C)C | O=S1(=O)CCOC12CC2 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
CC1C=CN2SC=NC2=N1 | CC1C=CN2SC=NC2=N1 | true | CC1CCC2CCCC2C1 | C1=CN2SC=NC2=NC1 | 153.21 | 43.959 | 1.2503 | 4 | 0 | 17 | 27.96 |
OCC#CC1=COC=C1Cl | OCC#Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.568 | 37.6818 | 1.2768 | 2 | 1 | 15 | 33.37 |
CC1=C(CC#C)NSC1=N | C#CCc1[nH]sc(=N)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 152.222 | 41.7984 | 1.03979 | 2 | 2 | 18 | 39.64 |
CCC1=CC(Cl)=C(NC)N1 | CCc1cc(Cl)c(NC)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 158.632 | 44.7274 | 2.2722 | 1 | 2 | 21 | 27.82 |
COC1=CC=C(S1)[N+]([O-])=O | COc1ccc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 159.166 | 37.5254 | 1.6649 | 4 | 0 | 15 | 52.37 |
OC1=CC(O)=C2C=CSN12 | Oc1cc(O)n2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2ccsn2c1 | 155.178 | 38.6036 | 1.412 | 4 | 2 | 15 | 44.87 |
CCN(C=N)C(=S)N(C)O | CCN(C=N)C(=S)N(C)O | true | CCC(CC)C(C)C(C)C | 161.23 | 43.3112 | 0.52127 | 3 | 2 | 21 | 50.56 | |
CN(N1CC(=O)C1)C(N)=S | CN(C(N)=S)N1CC(=O)C1 | false | CC1CC(C(C)C(C)C)C1 | O=C1CNC1 | 159.214 | 41.1284 | -1.0385 | 3 | 1 | 19 | 49.57 |
CC(C=C)C1=NSN=C1C | C=CC(C)c1nsnc1C | false | CCC(C)C1CCCC1C | c1cnsn1 | 154.238 | 43.258 | 2.13602 | 3 | 0 | 20 | 25.78 |
OCC1CN1C(=S)NC=C | C=CNC(=S)N1CC1CO | false | CCCC(C)C1CC1CC | C1CN1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.27 |
CNC1=C(CC=O)C=CS1 | CNc1sccc1CC=O | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 43.6337 | 1.5312 | 3 | 1 | 19 | 29.1 |
CC1=NC2=C(Cl)C=CN2O1 | Cc1nc2c(Cl)ccn2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncon2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
OC1CC2COC2S1(=O)=O | O=S1(=O)C(O)CC2COC21 | false | CC1CC2CCC2C1(C)C | O=S1(=O)CCC2COC21 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CC1=CCS(=O)(=O)C=CC1 | CC1=CCS(=O)(=O)C=CC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCC=CC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CCOC1=C(CO)C=NS1 | CCOc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.2058 | 1.0341 | 4 | 1 | 19 | 42.35 |
C=NN=C1NCCS1(=O)=O | C=NN=C1NCCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1NCCS1(=O)=O | 161.186 | 38.7735 | -1.024 | 4 | 1 | 17 | 70.89 |
CN(C)C1=C(C=C)C=CS1 | C=Cc1ccsc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.25 | 48.737 | 2.4571 | 2 | 0 | 21 | 3.24 |
CNN=C1OC(=NS1)C#C | C#Cc1nsc(=NNC)o1 | false | CCCC1CCC(CC)C1 | N=c1ocns1 | 155.182 | 36.9377 | -0.2475 | 5 | 1 | 15 | 50.42 |
CCC1=CC(=NC)N(N)S1 | CCc1cc(=NC)n(N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 157.242 | 43.3244 | 0.3563 | 4 | 1 | 21 | 43.31 |
O=C1NC=C2CS(=O)(=O)N12 | O=c1[nH]cc2n1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=c1[nH]cc2n1S(=O)(=O)C2 | 160.154 | 33.0745 | -1.1321 | 4 | 1 | 14 | 71.93 |
CC1C2CNC(C2)S1(=O)=O | CC1C2CNC(C2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2CNC1C2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
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