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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(CC#N)NS1(=O)=O | CC1C(CC#N)NS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 160.198 | 35.5355 | -0.40982 | 3 | 1 | 18 | 69.96 |
OC1CN2CC2S(=O)(=O)C1 | O=S1(=O)CC(O)CN2CC21 | false | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CCCN2CC21 | 163.198 | 35.1546 | -1.5826 | 4 | 1 | 19 | 57.38 |
CNC1=C(N)SC(C=C)=C1 | C=Cc1cc(NC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.238 | 48.3691 | 2.015 | 3 | 2 | 20 | 38.05 |
CN(C)C1=C(N)C=C(O)S1 | CN(C)c1sc(O)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.226 | 44.7232 | 1.1019 | 4 | 2 | 20 | 49.49 |
OC1=CC=C2SC(=N)NN12 | N=c1[nH]n2c(O)ccc2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]n2cccc2s1 | 155.182 | 37.1442 | 0.51397 | 4 | 3 | 15 | 64.28 |
CCC1C=CS(=O)(=O)N1C | CCC1C=CS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CCN=C(NC(N)=S)C#N | CCN=C(C#N)NC(N)=S | false | CCCC(CC)CC(C)C | 156.214 | 43.5101 | -0.23842 | 3 | 2 | 18 | 74.2 | |
NS(=O)(=O)C1=CC=CC1=C | C=C1C=CC=C1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1C=CC=C1 | 157.194 | 39.4702 | 0.2848 | 2 | 1 | 17 | 60.16 |
CC(=O)C(C)=CS(O)(=O)=O | CC(=O)C(C)=CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 164.182 | 35.9866 | 0.367 | 3 | 1 | 18 | 71.44 | |
CC1=C2CCC(O)C2=NS1 | Cc1snc2c1CCC2O | false | CC1CCC2C(C)CCC12 | c1snc2c1CCC2 | 155.222 | 40.1318 | 1.43112 | 3 | 1 | 19 | 33.12 |
CC1(CCO)CCS1(=O)=O | CC1(CCO)CCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
NC1=C(Cl)C(C=NO)=CN1 | Nc1[nH]cc(C=NO)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 39.5956 | 1.0584 | 3 | 3 | 16 | 74.4 |
ClC1=C2NC(=N)SN2C=C1 | N=c1[nH]c2c(Cl)ccn2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cccn2s1 | 173.628 | 40.4894 | 1.46177 | 3 | 2 | 14 | 44.05 |
CC#CCS(=O)(=O)C(N)=O | CC#CCS(=O)(=O)C(N)=O | true | CCCCC(C)(C)C(C)C | 161.182 | 36.8202 | -0.4968 | 3 | 1 | 17 | 77.23 | |
CC#CCC1=C(C)SC=C1 | CC#CCc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 150.246 | 46.21 | 2.62232 | 1 | 0 | 20 | 0 |
C=CC1C2C=CC1S2(=O)=O | C=CC1C2C=CC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1C2 | 156.206 | 39.3228 | 0.524 | 2 | 0 | 18 | 34.14 |
CC=CC1=CC(=O)N(N)S1 | CC=Cc1cc(=O)n(N)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 156.21 | 43.4374 | 0.6567 | 4 | 1 | 18 | 48.02 |
CN1CC2=C(C=NS2)C=N1 | CN1Cc2sncc2C=N1 | false | CC1CCC2CCCC2C1 | C1=NNCc2sncc21 | 153.21 | 41.175 | 0.9224 | 4 | 0 | 17 | 28.49 |
CC(C#C)C1=NC=C(O)S1 | C#CC(C)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.206 | 41.0268 | 1.5854 | 3 | 1 | 17 | 33.12 |
S=C1NOC2CC2C2CN12 | S=C1NOC2CC2C2CN12 | true | CC1CCC2CC2C2CC12 | S=C1NOC2CC2C2CN12 | 156.21 | 39.2077 | -0.1212 | 2 | 1 | 18 | 24.27 |
CC1=C(CS(=O)(=O)C1)C#N | CC1=C(C#N)CS(=O)(=O)C1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CC1 | 157.194 | 36.9668 | 0.25488 | 3 | 0 | 17 | 57.93 |
CC(=N)NC1CNS1(=O)=O | CC(=N)NC1CNS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.2469 | -1.16773 | 3 | 3 | 19 | 82.05 |
CC1OCC2=CSC(O)=C12 | CC1OCc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1COC2 | 156.206 | 39.1878 | 2.0449 | 3 | 1 | 18 | 29.46 |
CC(=O)C1=C(SN=C1)C=O | CC(=O)c1cnsc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.178 | 37.506 | 1.1582 | 4 | 0 | 15 | 47.03 |
CC1=C2N=CON2C=C1Cl | Cc1c(Cl)cn2ocnc12 | false | CC1CC2CCCC2C1C | c1cc2ncon2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
CC1CCNC(=S)N(C)C1 | CC1CCNC(=S)N(C)C1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCCN1 | 158.27 | 47.0117 | 0.8325 | 1 | 1 | 24 | 15.27 |
CC1=CN(O)C2=CSC=C12 | Cc1cn(O)c2cscc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2[nH]1 | 153.206 | 41.7365 | 2.24852 | 3 | 1 | 17 | 25.16 |
CC1OS(=O)(=O)C1(C)CO | CC1OS(=O)(=O)C1(C)CO | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CC1=C(SC=N1)C=CC=O | Cc1ncsc1C=CC=O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
NC1=CSN=C1C(=O)C#C | C#CC(=O)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.178 | 39.6899 | 0.5412 | 4 | 1 | 14 | 55.98 |
CNC1=NC(C)=C(NC)S1 | CNc1nc(C)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.242 | 45.9444 | 1.53492 | 4 | 2 | 21 | 36.95 |
CC1=CC(C#C)=C(Cl)C=N1 | C#Cc1cc(C)ncc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
CC1(CO1)C1=CSC(=N)N1 | CC1(c2csc(=N)[nH]2)CO1 | false | CC1CCC(C2(C)CC2)C1 | N=c1[nH]c(C2CO2)cs1 | 156.21 | 37.8284 | 0.80107 | 3 | 2 | 18 | 52.17 |
CCNS(=O)(=O)C(N)CO | CCNS(=O)(=O)C(N)CO | true | CCCC(C)(C)C(C)CC | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
C(NC1=NC=CS1)C1CN1 | c1csc(NCC2CN2)n1 | false | C1CCC(CCC2CC2)C1 | c1csc(NCC2CN2)n1 | 155.226 | 42.3944 | 0.5268 | 4 | 2 | 19 | 46.86 |
COC=CCC1=CSN=N1 | COC=CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
NC1=CC2=C(S1)N1CC2C1 | Nc1cc2c(s1)N1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | c1cc2c(s1)N1CC2C1 | 152.222 | 43.6854 | 1.2475 | 3 | 1 | 18 | 29.26 |
CC(C=O)C1=CNC(=O)S1 | CC(C=O)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.4187 | 0.7388 | 3 | 1 | 17 | 49.93 |
C1CNC(C1)C1=NSN=C1 | c1nsnc1C1CCCN1 | false | C1CCC(C2CCCC2)C1 | c1nsnc1C1CCCN1 | 155.226 | 39.8867 | 0.9626 | 4 | 1 | 19 | 37.81 |
CNC(C)C(O)S(C)(=O)=O | CNC(C)C(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 167.23 | 39.3723 | -1.0427 | 4 | 2 | 23 | 66.4 | |
CCC#CC1=NNC(=O)S1 | CCC#Cc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 154.194 | 39.9037 | 0.5929 | 3 | 1 | 16 | 45.75 |
COCC1=C2OCC2=CS1 | COCc1scc2c1OC2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 156.206 | 39.364 | 1.7869 | 3 | 0 | 18 | 18.46 |
NC(=S)NC(=C)C=CC#N | C=C(C=CC#N)NC(N)=S | false | CCCCC(C)CC(C)C | 153.21 | 43.8141 | 0.41308 | 2 | 2 | 17 | 61.84 | |
CC=CN1N=CCS1(=O)=O | CC=CN1N=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CC1N(C=N)C2=CSC=C12 | CC1c2cscc2N1C=N | false | CCC1C(C)C2CCCC12 | c1scc2c1CN2 | 152.222 | 43.9967 | 2.23617 | 2 | 1 | 18 | 27.09 |
CC12CC(CO1)CS2(=O)=O | CC12CC(CO1)CS2(=O)=O | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CC2COC1C2 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
N#CC1=CSC2=C1C=NO2 | N#Cc1csc2oncc12 | false | CCC1CCC2CCCC12 | c1cc2cnoc2s1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
OC1=CC2=C(S1)C=CCC2 | Oc1cc2c(s1)C=CCC2 | false | CC1CC2CCCCC2C1 | C1=Cc2sccc2CC1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CC1=C2C=CC(=C)C2=CS1 | C=C1C=Cc2c1csc2C | false | CC1CCC2C(C)CCC12 | C=C1C=Cc2cscc21 | 148.23 | 47.124 | 3.09652 | 1 | 0 | 18 | 0 |
C=C1C2NC2CNS1(=O)=O | C=C1C2NC2CNS1(=O)=O | true | CC1C2CC2CCC1(C)C | C=C1C2NC2CNS1(=O)=O | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 68.11 |
NC(=S)NN1CC(C1)C=O | NC(=S)NN1CC(C=O)C1 | false | CCC1CC(CC(C)C)C1 | C1CNC1 | 159.214 | 41.0481 | -1.1347 | 3 | 2 | 19 | 58.36 |
CC1=C(Cl)C=CN1CC=C | C=CCn1ccc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.628 | 44.376 | 2.63592 | 1 | 0 | 20 | 4.93 |
CS(=O)(=O)OC1CCCC1 | CS(=O)(=O)OC1CCCC1 | true | CC(C)(C)CC1CCCC1 | C1CCCC1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CC12CN1N(C=C2)C(N)=S | CC12C=CN(C(N)=S)N1C2 | false | CC(C)C1CCC2(C)CC12 | C1=CC2CN2N1 | 155.226 | 42.8754 | 0.0486 | 2 | 1 | 19 | 32.27 |
NNC(=O)CC1=NC=CS1 | NNC(=O)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 38.1481 | -0.3245 | 4 | 2 | 17 | 68.01 |
CCCC(O)C1=NC=NS1 | CCCC(O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 158.226 | 39.7768 | 1.3716 | 4 | 1 | 20 | 46.01 |
CC(OC1=CSN=C1)C#C | C#CC(C)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.206 | 41.037 | 1.5436 | 3 | 0 | 17 | 22.12 |
C=CCC(=C)C1=CSC=N1 | C=CCC(=C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CCS(=O)(=O)N(NC)C=N | CCS(=O)(=O)N(C=N)NC | false | CCC(CC)C(C)(C)CC | 165.218 | 39.1432 | -0.62043 | 4 | 2 | 21 | 73.26 | |
CC(NS(=O)(=O)C#N)C=C | C=CC(C)NS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 160.198 | 37.3275 | -0.03862 | 3 | 1 | 18 | 69.96 | |
C=CC1=CCC(=O)S1(=O)=O | C=CC1=CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CC=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CC(=CS(N)(=O)=O)C1CC1 | CC(=CS(N)(=O)=O)C1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CC1 | 161.226 | 39.5882 | 0.5887 | 2 | 1 | 21 | 60.16 |
NC(C=CNC(N)=S)C#C | C#CC(N)C=CNC(N)=S | false | CCC(C)CCCC(C)C | 155.226 | 45.8695 | -0.7062 | 2 | 3 | 19 | 64.07 | |
ClC1=C2C=CCNN2N=C1 | Clc1cnn2c1C=CCN2 | false | CC1CCC2CCCCC12 | C1=Cc2ccnn2NC1 | 155.588 | 40.4987 | 1.1068 | 3 | 1 | 16 | 29.85 |
C1OC1C=CC1=CSC=N1 | C(=CC1CO1)c1cscn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CO1)c1cscn1 | 153.206 | 40.888 | 1.5551 | 3 | 0 | 17 | 25.42 |
OS(=O)(=O)C1OC=CC=C1 | O=S(=O)(O)C1C=CC=CO1 | false | CC(C)(C)C1CCCCC1 | C1=CCOC=C1 | 162.166 | 34.7016 | 0.3004 | 3 | 1 | 16 | 63.6 |
C#CCCOC1=CSC=N1 | C#CCCOc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 41.059 | 1.5452 | 3 | 0 | 17 | 22.12 |
CN1C(=C)CN(C=C)C1=S | C=CN1CC(=C)N(C)C1=S | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 154.238 | 46.404 | 1.1759 | 1 | 0 | 20 | 6.48 |
COC1=CN2C=CSC2=C1 | COc1cc2sccn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2c1 | 153.206 | 41.826 | 2.0094 | 3 | 0 | 17 | 13.64 |
CCCCC1=CSC=C1N | CCCCc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.266 | 47.3434 | 2.6729 | 2 | 1 | 23 | 26.02 |
O=S1(=O)C=NN2C=NC=C12 | O=S1(=O)C=Nn2cncc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nn2cncc21 | 157.154 | 33.3028 | -0.5382 | 5 | 0 | 13 | 64.32 |
ON=C1CCS(=O)(=O)NC1 | O=S1(=O)CCC(=NO)CN1 | false | CCC1CCC(C)(C)CC1 | N=C1CCS(=O)(=O)NC1 | 164.186 | 35.628 | -0.8603 | 4 | 2 | 18 | 78.76 |
N=C1NC=C(C#C)S1(=O)=O | C#CC1=CNC(=N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | N=C1NC=CS1(=O)=O | 156.166 | 36.6982 | -0.58623 | 3 | 2 | 14 | 70.02 |
C1CC11CNC2=NSN=C12 | C1CC12CNc1nsnc12 | false | C1CC2CCC3(CC3)C2C1 | C1CC12CNc1nsnc12 | 153.21 | 39.3107 | 0.9952 | 4 | 1 | 17 | 37.81 |
CCC1=CSN(O)C1=NN | CCc1csn(O)c1=NN | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 159.214 | 38.6219 | 0.1237 | 5 | 2 | 19 | 63.54 |
C=CC(C=O)C1=CN=NS1 | C=CC(C=O)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.194 | 38.911 | 1.0066 | 4 | 0 | 16 | 42.85 |
OC(CC=C)C1=NN=CS1 | C=CCC(O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
OCC1=CSC2=C1CC=C2 | OCc1csc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 152.218 | 42.9798 | 1.8097 | 2 | 1 | 18 | 20.23 |
CC1(CCS(=O)(=O)C1)C=C | C=CC1(C)CCS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CC1CN2N=CC(Cl)=C2C1 | CC1Cc2c(Cl)cnn2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2n(n1)CCC2 | 156.616 | 40.105 | 1.7287 | 2 | 0 | 19 | 17.82 |
O=C1NN=C(S1)C#CC#C | C#CC#Cc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 150.162 | 38.4457 | -0.1839 | 3 | 1 | 12 | 45.75 |
NC1CC(=C)C2=C1C=CS2 | C=C1CC(N)c2ccsc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2ccsc21 | 151.234 | 44.8984 | 2.1648 | 2 | 1 | 19 | 26.02 |
ON1SC2=NNCCC2=C1 | ON1C=C2CCNN=C2S1 | false | CC1CC2CCCCC2C1 | C1=C2CCNN=C2SN1 | 157.198 | 39.3542 | 0.5301 | 5 | 2 | 17 | 47.86 |
NC(=S)NC1C2CCCC12 | NC(=S)NC1C2CCCC21 | false | CC(C)CC1C2CCCC21 | C1CC2CC2C1 | 156.254 | 44.5401 | 0.6181 | 1 | 2 | 22 | 38.05 |
CC1CC2=C(N1)N=C(C)S2 | Cc1nc2c(s1)CC(C)N2 | false | CC1CC2CC(C)CC2C1 | c1nc2c(s1)CCN2 | 154.238 | 43.6397 | 1.80802 | 3 | 1 | 20 | 24.92 |
O=S1(=O)CCNC2COC12 | O=S1(=O)CCNC2COC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCNC2COC21 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 55.4 |
CC(C)(NN=C)S(O)(=O)=O | C=NNC(C)(C)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 166.202 | 38.3123 | -0.1845 | 4 | 2 | 20 | 78.76 | |
CCC1OC1C1=NSC=C1 | CCC1OC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)ns1 | 155.222 | 40.019 | 1.993 | 3 | 0 | 19 | 25.42 |
C=C1CCS(=O)(=O)NN=C1 | C=C1C=NNS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=NNS(=O)(=O)CC1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CN1CC(O)C=CNC1=S | CN1CC(O)C=CNC1=S | true | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
N=C1NS(=O)(=O)CC11CN1 | N=C1NS(=O)(=O)CC12CN2 | false | CC1CC(C)(C)CC12CC2 | N=C1NS(=O)(=O)CC12CN2 | 161.186 | 35.3829 | -1.76133 | 4 | 3 | 17 | 91.96 |
CC1CC2OC2CS1(=O)=O | CC1CC2OC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)CCC2OC2C1 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 46.67 |
O1C2C=CC3=C(SC=N3)C12 | C1=CC2OC2c2scnc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2OC2c2scnc21 | 151.19 | 38.762 | 1.6098 | 3 | 0 | 15 | 25.42 |
CC(=CN)S(=O)(=O)NC=O | CC(=CN)S(=O)(=O)NC=O | true | CCCC(C)(C)C(C)CC | 164.186 | 36.0639 | -1.1178 | 4 | 2 | 18 | 89.26 | |
NC(CO)C1=C(N)N=CS1 | Nc1ncsc1C(N)CO | false | CCC(C)C1CCCC1C | c1cscn1 | 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
CON=CS(=O)(=O)C1CC1 | CON=CS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
CN1C(=O)C2=C(C)SN=C12 | Cc1snc2c1C(=O)N2C | false | CC1CCC2C(C)C(C)C12 | O=C1Nc2nscc21 | 154.194 | 39.5845 | 1.04152 | 3 | 0 | 16 | 33.2 |
CCNC(=S)NCC(C)N | CCNC(=S)NCC(C)N | true | CCCC(C)CCC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CCNCCC1=NSN=C1 | CCNCCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 157.242 | 42.1567 | 0.6901 | 4 | 1 | 21 | 37.81 |
CS(=O)(=O)C1COCCO1 | CS(=O)(=O)C1COCCO1 | true | CC(C)(C)C1CCCCC1 | C1COCCO1 | 166.198 | 35.4028 | -0.5961 | 4 | 0 | 20 | 52.6 |
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