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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)C1=CC(=NS1)C#C | C#Cc1cc(N(C)C)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 152.222 | 44.376 | 1.1904 | 3 | 0 | 18 | 16.13 |
OC1CCNS(=O)(=O)NC1 | O=S1(=O)NCCC(O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)NCCCCN1 | 166.202 | 35.549 | -1.825 | 3 | 3 | 20 | 78.43 |
O=CC1=C(SC=C1)C1CO1 | O=Cc1ccsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1csc(C2CO2)c1 | 154.19 | 38.3995 | 1.6319 | 3 | 0 | 16 | 29.6 |
ON1C=NCC2=CSC=C12 | ON1C=NCc2cscc21 | false | CC1CCCC2CCCC12 | C1=NCc2cscc2N1 | 154.194 | 40.7805 | 1.4856 | 4 | 1 | 16 | 35.83 |
CC1(N)CCC2=NSN=C12 | CC1(N)CCc2nsnc21 | false | CC1(C)CCC2CCCC21 | C1Cc2nsnc2C1 | 155.226 | 39.7694 | 0.6582 | 4 | 1 | 19 | 51.8 |
CC(CS(O)(=O)=O)OC=C | C=COC(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
CC1=CC(NS1(=O)=O)=CO | CC1=CC(=CO)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 161.182 | 36.5243 | 0.2226 | 3 | 2 | 17 | 66.4 |
CC1CC2CN(N)C(=S)N12 | CC1CC2CN(N)C(=S)N12 | true | CC1CC2CC(C)C2C1C | S=C1NCC2CCN12 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.5 |
CNC1=C2CN(C)C2=NS1 | CNc1snc2c1CN2C | false | CCC1CCC2C(C)CC12 | c1snc2c1CN2 | 155.226 | 43.7677 | 1.1346 | 4 | 1 | 19 | 28.16 |
NCCC=CCNC(N)=S | NCCC=CCNC(N)=S | true | CCCCCCCC(C)C | 159.258 | 47.5995 | -0.2754 | 2 | 3 | 23 | 64.07 | |
O=CC1OCC2=C1N=CS2 | O=CC1OCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)COC2 | 155.178 | 35.708 | 0.9133 | 4 | 0 | 15 | 39.19 |
CC1CS(=O)(=O)C(=N)NN1 | CC1CS(=O)(=O)C(=N)NN1 | true | CC1CCC(C)C(C)(C)C1 | N=C1NNCCS1(=O)=O | 163.202 | 37.2469 | -1.16773 | 4 | 3 | 19 | 82.05 |
CC1COC2=C1NC(=O)S2 | CC1COc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)OCC2 | 157.194 | 38.8497 | 0.9323 | 3 | 1 | 17 | 42.09 |
CC(C)C(N)=CS(O)(=O)=O | CC(C)C(N)=CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 165.214 | 38.657 | 0.3303 | 3 | 2 | 21 | 80.39 | |
CC12CC1OC1=CSN=C21 | CC12CC1Oc1csnc12 | false | CC12CC1CC1CCCC12 | c1snc2c1OC1CC21 | 153.206 | 38.499 | 1.5655 | 3 | 0 | 17 | 22.12 |
NN=CCCC1=CC=NS1 | NN=CCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.1144 | 1.0202 | 4 | 1 | 19 | 51.27 |
CC(C=C)C1NCS1(=O)=O | C=CC(C)C1NCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 161.226 | 40.0715 | 0.1101 | 3 | 1 | 21 | 46.17 |
C=C1COS(=O)(=O)C2NC12 | C=C1COS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | C=C1COS(=O)(=O)C2NC12 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 65.31 |
COC1=NSN=C1N1CC1 | COc1nsnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1N1CC1 | 157.198 | 38.674 | 0.3667 | 5 | 0 | 17 | 38.02 |
CC#CC(=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(=C)C#CC | false | CCCC(C)C(C)(C)CC | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 | |
CN=C1SC(C=C)=NN1O | C=Cc1nn(O)c(=NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 157.198 | 38.8665 | 0.3554 | 5 | 1 | 17 | 50.41 |
CCC1=NSC(=C1)C(C)C | CCc1cc(C(C)C)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.266 | 45.581 | 2.8289 | 2 | 0 | 23 | 12.89 |
NC1=CC=C(S1)C#CC#N | N#CC#Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 148.19 | 41.2224 | 1.20538 | 3 | 1 | 14 | 49.81 |
CS(=O)(=O)C1=CNC=C1O | CS(=O)(=O)c1c[nH]cc1O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 161.182 | 35.5673 | 0.1238 | 3 | 2 | 17 | 70.16 |
CCC1COC2=C1N=NS2 | CCC1COc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2O1 | 156.21 | 38.436 | 1.4241 | 4 | 0 | 18 | 35.01 |
CN1CC2C1CNS2(=O)=O | CN1CC2C1CNS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)NCC2NCC21 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.41 |
CCNC1=CS(=O)(=O)NC1 | CCNC1=CS(=O)(=O)NC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
CC1CON(C(N)=S)C1=N | CC1CON(C(N)=S)C1=N | true | CC(C)C1CCC(C)C1C | N=C1CCON1 | 159.214 | 41.4671 | 0.09057 | 3 | 2 | 19 | 62.34 |
OS(=O)(=O)C(=CC#C)C#C | C#CC=C(C#C)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 156.162 | 37.2976 | 0.0245 | 2 | 1 | 14 | 54.37 | |
COC1=C(Cl)C=NC(=N)N1 | COc1[nH]c(=N)ncc1Cl | false | CCC1CC(C)CCC1C | N=c1nccc[nH]1 | 159.576 | 36.0044 | 0.55117 | 3 | 2 | 16 | 61.76 |
CC1C2CC3=C(SC=C3)N12 | CC1C2Cc3ccsc3N12 | false | CC1C2CC3CCCC3C12 | c1cc2c(s1)N1CC1C2 | 151.234 | 43.752 | 1.8813 | 2 | 0 | 19 | 3.01 |
CCC(=O)C1=C(N)SC=C1 | CCC(=O)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.222 | 43.3529 | 1.923 | 3 | 1 | 19 | 43.09 |
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 | 162.214 | 39.3776 | -1.3761 | 3 | 2 | 20 | 86.18 | |
ON1C(CC#C)CS1(=O)=O | C#CCC1CS(=O)(=O)N1O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 161.182 | 34.6503 | -0.5871 | 3 | 1 | 17 | 57.61 |
CC1C(CO)CN1C(N)=S | CC1C(CO)CN1C(N)=S | true | CCC1CC(C(C)C)C1C | C1CNC1 | 160.242 | 43.5292 | -0.4574 | 2 | 2 | 22 | 49.49 |
NCC(=C)OC1=CSN=C1 | C=C(CN)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.21 | 40.9364 | 0.9943 | 4 | 1 | 18 | 48.14 |
CC1C(N1C)C1=CSN=N1 | CC1C(c2csnn2)N1C | false | CC1C(C)C1C1CCCC1 | c1snnc1C1CN1 | 155.226 | 39.875 | 0.9131 | 4 | 0 | 19 | 28.79 |
CNC1=CSC(=C1)[N+]([O-])=O | CNc1csc([N+](=O)[O-])c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 158.182 | 40.5201 | 1.698 | 4 | 1 | 16 | 55.17 |
S=C1NC2CC22CCNN12 | S=C1NC2CC23CCNN13 | false | CC1CC2CC23CCCC13 | S=C1NC2CC23CCNN13 | 155.226 | 41.3284 | -0.4041 | 2 | 2 | 19 | 27.3 |
CCOC1=NC(C)=C(N)S1 | CCOc1nc(C)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 158.226 | 42.4324 | 1.43242 | 4 | 1 | 20 | 48.14 |
CCC1(CC1)ONC(N)=S | CCC1(ONC(N)=S)CC1 | false | CCC1(CCC(C)C)CC1 | C1CC1 | 160.242 | 43.2621 | 0.6938 | 2 | 2 | 22 | 47.28 |
CC1=C(NCC#C)N=NS1 | C#CCNc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 153.21 | 41.9687 | 0.89162 | 4 | 1 | 17 | 37.81 |
NC(=S)N1NC2CC1C2=O | NC(=S)N1NC2CC1C2=O | true | CC(C)C1CC2CC1C2C | O=C1C2CC1NN2 | 157.198 | 38.9601 | -1.2398 | 3 | 2 | 17 | 58.36 |
COC1=C(SC(=N)N1)C#C | C#Cc1sc(=N)[nH]c1OC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 154.194 | 39.0114 | 0.54557 | 3 | 2 | 16 | 48.87 |
COCC1CN1NC(N)=S | COCC1CN1NC(N)=S | true | CCCC1CC1CC(C)C | C1CN1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.29 |
NC1=C(NC=N)OC=C1Cl | N=CNc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.576 | 40.5368 | 1.53417 | 3 | 3 | 16 | 75.04 |
O1C=CC2=CSN=C2C=C1 | C1=Cc2csnc2C=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2C=CO1 | 151.19 | 41.267 | 2.1147 | 3 | 0 | 15 | 22.12 |
C=C1NC(=S)NC=NC=C1 | C=C1C=CN=CNC(=S)N1 | false | CC1CCCCCC(C)C1 | C=C1C=CN=CNC(=S)N1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
CN1NCS(=O)(=O)CN=C1 | CN1C=NCS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CN=CNNC1 | 163.202 | 38.0445 | -1.2055 | 5 | 1 | 19 | 61.77 |
NCCC1=CSC(N)=C1O | NCCc1csc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.226 | 43.1546 | 0.5371 | 4 | 3 | 20 | 72.27 |
CC(=CC#N)C1=CSN=C1 | CC(=CC#N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
CC(=C)NS(=O)(=O)C(C)=C | C=C(C)NS(=O)(=O)C(=C)C | false | CC(C)CC(C)(C)C(C)C | 161.226 | 41.6835 | 0.973 | 2 | 1 | 21 | 46.17 | |
CC1C2CC(N)S(=O)(=O)N12 | CC1C2CC(N)S(=O)(=O)N12 | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)CCC2CN21 | 162.214 | 36.6012 | -0.9226 | 3 | 1 | 20 | 63.17 |
O=S1(=O)C2CC1OCCN2 | O=S1(=O)C2CC1OCCN2 | true | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CC1OCCN2 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CC12CS(=O)(=O)C(N1)C=C2 | CC12C=CC(N1)S(=O)(=O)C2 | false | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)CC2C=CC1N2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
NC1CC=C(C1)S(N)(=O)=O | NC1CC=C(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 162.214 | 38.3996 | -0.7201 | 3 | 2 | 20 | 86.18 |
NC1=C2C(O)=CSC2=CN1 | Nc1[nH]cc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]cc2s1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC=C(C)CC1=NN=CS1 | CC=C(C)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
CC1N2CC2(C)CS1(=O)=O | CC1N2CC2(C)CS1(=O)=O | true | CC1C2CC2(C)CC1(C)C | O=S1(=O)CC2CN2C1 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
COC1=C(C=CS1)C(N)=O | COc1sccc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 39.3889 | 0.8556 | 3 | 1 | 17 | 52.32 |
OCC#CC1=NC(=N)SN1 | N=c1nc(C#CCO)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 155.182 | 36.2832 | -0.70553 | 4 | 3 | 15 | 72.76 |
CNN1SC(=CC1=N)C#C | C#Cc1cc(=N)n(NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 153.21 | 41.3834 | 0.18367 | 4 | 2 | 17 | 40.81 |
N=C1CCNS(=O)(=O)CN1 | N=C1CCNS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | N=C1CCNS(=O)(=O)CN1 | 163.202 | 37.2689 | -1.16613 | 3 | 3 | 19 | 82.05 |
CNC1CC1C1=CC=NS1 | CNC1CC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)sn1 | 154.238 | 42.3197 | 1.2184 | 3 | 1 | 20 | 24.92 |
C=CC1=C2COCC2=NS1 | C=Cc1snc2c1COC2 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 153.206 | 40.698 | 1.8163 | 3 | 0 | 17 | 22.12 |
CNN1CCC(C)S1(=O)=O | CNN1CCC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CNC1C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C1NC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 162.214 | 38.8882 | -0.9805 | 3 | 2 | 20 | 58.2 |
NC1=CSC2=C1CC(=C)O2 | C=C1Cc2c(N)csc2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2ccsc2O1 | 153.206 | 42.2034 | 1.7789 | 3 | 1 | 17 | 35.25 |
CC1=NOC2=C(N)SN=C12 | Cc1noc2c(N)snc12 | false | CC1CCC2C(C)CCC12 | c1noc2csnc12 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
O=S1(=O)NNC2CNC1C2 | O=S1(=O)NNC2CNC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)NNC2CNC1C2 | 163.202 | 35.3869 | -1.888 | 4 | 3 | 19 | 70.23 |
COC(C#C)C1=CN=NS1 | C#CC(OC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.194 | 38.492 | 0.8588 | 4 | 0 | 16 | 35.01 |
CCC(=C)CNC(=S)NO | C=C(CC)CNC(=S)NO | false | CCC(C)CCC(C)CC | 160.242 | 44.9539 | 0.8059 | 2 | 3 | 22 | 44.29 | |
CNS(=O)(=O)C(C)(O)C#C | C#CC(C)(O)S(=O)(=O)NC | false | CCC(C)(C)C(C)(C)CC | 163.198 | 37.4363 | -1.1227 | 3 | 2 | 19 | 66.4 | |
CC1CNCC(=O)S1(=O)=O | CC1CNCC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=C1CNCCS1(=O)=O | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
ClC1=CNC(=O)N=C1C=C | C=Cc1nc(=O)[nH]cc1Cl | false | CCC1CC(C)CCC1C | O=c1nccc[nH]1 | 156.572 | 39.9587 | 1.0663 | 2 | 1 | 15 | 45.75 |
CC1=CCC(=O)NC(=S)N1 | CC1=CCC(=O)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1CC=CNC(=S)N1 | 156.21 | 42.2504 | 0.2846 | 2 | 2 | 18 | 41.13 |
CC1=C(O)N=C(S1)C1CN1 | Cc1sc(C2CN2)nc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CN2)n1 | 156.21 | 39.2595 | 0.80142 | 4 | 2 | 18 | 55.06 |
CC12CS(=O)(=O)CC1C2O | CC12CS(=O)(=O)CC1C2O | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CC2C1 | 162.21 | 36.2576 | -0.5882 | 3 | 1 | 20 | 54.37 |
NC1=NSN=C1C(=O)C=C | C=CC(=O)c1nsnc1N | false | CCC(C)C1CCCC1C | c1cnsn1 | 155.182 | 38.8489 | 0.489 | 5 | 1 | 15 | 68.87 |
O=C1SNC2=C1C=CCC2 | O=c1s[nH]c2c1C=CCC2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1C=CCC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
CC1C2OC3=NSN=C3C12 | CC1C2Oc3nsnc3C12 | false | CC1C2CC3CCCC3C12 | C1C2Oc3nsnc3C12 | 154.194 | 36.23 | 1.0324 | 4 | 0 | 16 | 35.01 |
NC(=S)NC(=CC#N)C#C | C#CC(=CC#N)NC(N)=S | false | CCCC(CC)CC(C)C | 151.194 | 42.4501 | -0.13972 | 2 | 2 | 15 | 61.84 | |
CC(C)C1(CC1)S(N)(=O)=O | CC(C)C1(S(N)(=O)=O)CC1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
C=C1CNNC(=N)S1(=O)=O | C=C1CNNC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1CNNC(=N)S1(=O)=O | 161.186 | 36.9249 | -1.04253 | 4 | 3 | 17 | 82.05 |
NC(=S)N1CC(=O)CC1=N | N=C1CC(=O)CN1C(N)=S | false | CC1CC(C)C(C(C)C)C1 | N=C1CC(=O)CN1 | 157.198 | 40.8421 | -0.51793 | 3 | 2 | 17 | 70.18 |
NN=CNOC1=CC=CS1 | NN=CNOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.198 | 40.7621 | 0.5335 | 4 | 2 | 17 | 59.64 |
OCC1=NNC(=S)NC=C1 | OCC1=NNC(=S)NC=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=NN1 | 157.198 | 42.5302 | -0.6739 | 3 | 3 | 17 | 56.65 |
NN1SC(=O)C(=N1)C1CC1 | Nn1nc(C2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1s[nH]nc1C1CC1 | 157.198 | 38.4994 | -0.104 | 5 | 1 | 17 | 60.91 |
NN1SC(=CC1=N)C1CC1 | N=c1cc(C2CC2)sn1N | false | CC1CC(C2CC2)CC1C | N=c1cc(C2CC2)s[nH]1 | 155.226 | 40.2891 | 0.62027 | 4 | 2 | 19 | 54.8 |
CC1=C(C#N)C(Cl)=C(N)O1 | Cc1oc(N)c(Cl)c1C#N | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 156.572 | 37.5824 | 1.6953 | 3 | 1 | 15 | 62.95 |
CNCCCC1=CSN=N1 | CNCCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.242 | 42.1567 | 0.6901 | 4 | 1 | 21 | 37.81 |
C1CC2=CC3=C(N=CS3)N12 | c1nc2c(cc3n2CC3)s1 | false | C1CC2CC3CCC3C2C1 | c1nc2c(cc3n2CC3)s1 | 150.206 | 41.314 | 1.6539 | 3 | 0 | 16 | 17.82 |
O=S1(=O)CC=CCC1C#N | N#CC1CC=CCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
OCCC1=CSC(=C1)C#C | C#Cc1cc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 43.0438 | 1.2642 | 2 | 1 | 18 | 20.23 |
CC1=C(O)SC(C=C)=C1Cl | C=Cc1sc(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 174.652 | 45.8218 | 3.05852 | 2 | 1 | 17 | 20.23 |
CN1CCOCS(=O)(=O)C1 | CN1CCOCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CNCCOC1 | 165.214 | 37.2358 | -0.7218 | 4 | 0 | 21 | 46.61 |
NC(=S)N1CC(O)CC=N1 | NC(=S)N1CC(O)CC=N1 | true | CC1CCCC(C(C)C)C1 | C1=NNCCC1 | 159.214 | 42.6072 | -0.7176 | 3 | 2 | 19 | 61.85 |
CC(C)(C)C1=NC(=O)NS1 | CC(C)(C)c1nc(=O)[nH]s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1ncs[nH]1 | 158.226 | 41.4347 | 1.1289 | 3 | 1 | 20 | 45.75 |
C=CC1NS(=O)(=O)NN=C1 | C=CC1C=NNS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)NCC=NN1 | 161.186 | 37.6682 | -1.0356 | 3 | 2 | 17 | 70.56 |
ClC1=CN(C=O)C=C1C#C | C#Cc1cn(C=O)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 153.568 | 39.5255 | 1.1611 | 2 | 0 | 14 | 22 |
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