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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CN2C1C1CN1C2=S | CC1CN2C(=S)N3CC3C12 | false | CC1CC2C(C)C3CC3C12 | S=C1N2CCC2C2CN12 | 154.238 | 42.75 | 0.2894 | 1 | 0 | 20 | 6.25 |
ClC1=CSC=C1NCC=C | C=CCNc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 173.668 | 48.0157 | 2.9994 | 2 | 1 | 18 | 12.03 |
NN=CC1=CC(Cl)=CN1O | NN=Cc1cc(Cl)cn1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.576 | 38.4079 | 0.6714 | 4 | 2 | 16 | 63.54 |
CN1CC11CCS(=O)(=O)C1 | CN1CC12CCS(=O)(=O)C2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CCC2(CN2)C1 | 161.226 | 38.6318 | -0.5109 | 3 | 0 | 21 | 37.15 |
CC1=CSC(NCC#N)=C1 | Cc1csc(NCC#N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 43.1587 | 1.992 | 3 | 1 | 18 | 35.82 |
CC(C#C)C1=C(C)SC=N1 | C#CC(C)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 151.234 | 44.099 | 2.18822 | 2 | 0 | 19 | 12.89 |
COC(C1CC1)S(N)(=O)=O | COC(C1CC1)S(N)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 165.214 | 36.6282 | -0.3426 | 3 | 1 | 21 | 69.39 |
N=C1NCCC2=C1SN=C2 | N=C1NCCc2cnsc21 | false | CC1CCCC2CCCC12 | N=C1NCCc2cnsc21 | 153.21 | 40.6494 | 0.61417 | 3 | 2 | 17 | 48.77 |
O=S1(=O)C2OC1(C=C2)C#C | C#CC12C=CC(O1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1O2 | 156.162 | 34.4968 | -0.3432 | 3 | 0 | 14 | 43.37 |
CCS(=O)(=O)C(=O)C1CN1 | CCS(=O)(=O)C(=O)C1CN1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 73.15 |
NC(=S)N1CC2CC2N=C1 | NC(=S)N1C=NC2CC2C1 | false | CC(C)C1CCC2CC2C1 | C1=NC2CC2CN1 | 155.226 | 43.8784 | -0.0376 | 2 | 1 | 19 | 41.62 |
CN1C(C#N)C2=NSN=C12 | CN1c2nsnc2C1C#N | false | CCC1C(C)C2CCCC12 | C1Nc2nsnc21 | 152.182 | 36.666 | 0.55258 | 5 | 0 | 14 | 52.81 |
COC1=NC=C(CC#C)S1 | C#CCc1cnc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.203 | 1.3274 | 3 | 0 | 17 | 22.12 |
NC1CN(C1)C(=S)NC=O | NC1CN(C(=S)NC=O)C1 | false | CCCC(C)C1CC(C)C1 | C1CNC1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 58.36 |
O=S1(=O)NC2C3CC3OC12 | O=S1(=O)NC2C3CC3OC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)NC2C3CC3OC21 | 161.182 | 32.6115 | -0.9672 | 3 | 1 | 17 | 55.4 |
NC(CO)CC1=CN=CS1 | NC(CO)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 158.226 | 40.8792 | 0.0052 | 4 | 2 | 20 | 59.14 |
CC(C)C1NS(=O)(=O)C1C | CC(C)C1NS(=O)(=O)C1C | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.242 | 40.1435 | 0.3325 | 2 | 1 | 23 | 46.17 |
O=C1SNC=C1OC1CC1 | O=c1s[nH]cc1OC1CC1 | false | CC1CCCC1CC1CC1 | O=c1s[nH]cc1OC1CC1 | 157.194 | 38.5897 | 0.9776 | 3 | 1 | 17 | 42.09 |
CC(C)CN(C)NC(N)=S | CC(C)CN(C)NC(N)=S | true | CC(C)CC(C)CC(C)C | 161.274 | 47.3891 | 0.3224 | 2 | 2 | 25 | 41.29 | |
OC(C=CC=C)S(O)(=O)=O | C=CC=CC(O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.182 | 36.8924 | -0.0652 | 3 | 2 | 18 | 74.6 | |
NC1=NC(=NS1)C#CC=C | C=CC#Cc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 151.194 | 41.3964 | 0.6578 | 4 | 1 | 15 | 51.8 |
CC(N)=C(C)S(=O)(=O)C#N | CC(N)=C(C)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C(C)C | 160.198 | 37.0942 | 0.09238 | 4 | 1 | 18 | 83.95 | |
CCC(C=O)C1=CN=NS1 | CCC(C=O)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 156.21 | 39.005 | 1.2306 | 4 | 0 | 18 | 42.85 |
CC1C(O)C(C=O)S1(=O)=O | CC1C(O)C(C=O)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 164.182 | 34.2406 | -1.2683 | 4 | 1 | 18 | 71.44 |
C=CC(C=C)C1=CN=CS1 | C=CC(C=C)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 151.234 | 45.249 | 2.5987 | 2 | 0 | 19 | 12.89 |
CNC1=NSC(C=O)=C1C | CNc1nsc(C=O)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 156.21 | 41.7852 | 1.30572 | 4 | 1 | 18 | 41.99 |
C=COS(=O)(=O)C#CC=O | C=COS(=O)(=O)C#CC=O | true | CCCCC(C)(C)CCC | 160.15 | 34.0418 | -0.3639 | 4 | 0 | 14 | 60.44 | |
CC(N)=CS(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)C=C(C)N | false | CC(C)CC(C)(C)C(C)C | 163.198 | 37.5452 | -0.2323 | 4 | 1 | 19 | 77.23 | |
CC(C)(O)CCS(N)(=O)=O | CC(C)(O)CCS(N)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 167.23 | 38.889 | -0.5641 | 3 | 2 | 23 | 80.39 | |
CC1CS(=O)(=O)C2(C)CN12 | CC1CS(=O)(=O)C2(C)CN12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)CCN2CC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CC(O)C1=CC=C(S1)C#C | C#Cc1ccc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.218 | 42.8878 | 1.7827 | 2 | 1 | 18 | 20.23 |
C=CCC=CC1=NC=NS1 | C=CCC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CN(C=NC=N)S(C)(=O)=O | CN(C=NC=N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.202 | 39.8825 | -0.48683 | 3 | 1 | 19 | 73.59 | |
CC1CNC1S(=O)(=O)CO | CC1CNC1S(=O)(=O)CO | true | CCC(C)(C)C1CCC1C | C1CNC1 | 165.214 | 36.9603 | -1.0836 | 4 | 2 | 21 | 66.4 |
O=S(=O)(NN=CC#N)C#C | C#CS(=O)(=O)NN=CC#N | false | CCCCCC(C)(C)CC | 157.154 | 34.9935 | -0.99412 | 4 | 1 | 13 | 82.32 | |
CC1C2(CO2)CNS1(=O)=O | CC1C2(CNS1(=O)=O)CO2 | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CN1)CO2 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 58.7 |
C1COC2=CSC=C2OC1 | c1scc2c1OCCCO2 | false | C1CCC2CCCC2CC1 | c1scc2c1OCCCO2 | 156.206 | 39.926 | 1.9094 | 3 | 0 | 18 | 18.46 |
NCC(N)C1=C(O)SN=C1 | NCC(N)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 159.214 | 39.7616 | -0.1928 | 5 | 3 | 19 | 85.16 |
ClC1=CN2NCCCC2=C1 | Clc1cc2n(c1)NCCC2 | false | CC1CC2CCCCC2C1 | c1cc2n(c1)NCCC2 | 156.616 | 41.9907 | 1.6312 | 2 | 1 | 19 | 16.96 |
NC1COC2=C1SC(N)=N2 | Nc1nc2c(s1)C(N)CO2 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CCO2 | 157.198 | 38.9498 | 0.1175 | 5 | 2 | 17 | 74.16 |
COC12CC1C=CS2(=O)=O | COC12CC1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CC2CC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC1CC1C1=C(O)C=NS1 | CC1CC1c1sncc1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)sn1 | 155.222 | 40.3008 | 1.9721 | 3 | 1 | 19 | 33.12 |
CC(=C)CS(=O)(=O)C(N)=O | C=C(C)CS(=O)(=O)C(N)=O | false | CC(C)CC(C)(C)C(C)C | 163.198 | 38.1842 | 0.056 | 3 | 1 | 19 | 77.23 | |
O=C1SN2CC3NC3C2=C1 | O=c1cc2n(s1)CC1NC21 | false | CC1CC2CC3CC3C2C1 | O=c1cc2n(s1)CC1NC21 | 154.194 | 38.2437 | -0.0637 | 4 | 1 | 16 | 43.94 |
CCC=CN(N)S(C)(=O)=O | CCC=CN(N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 40.3012 | 0.0454 | 3 | 1 | 22 | 63.4 | |
NC1=CC(OCC#N)=CS1 | N#CCOc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.194 | 39.8394 | 1.23268 | 4 | 1 | 16 | 59.04 |
C1ON=CCC2=CSN=C12 | C1=NOCc2nscc2C1 | false | C1CCC2CCCC2CC1 | C1=NOCc2nscc2C1 | 154.194 | 39.099 | 1.2016 | 4 | 0 | 16 | 34.48 |
CNC1C2CC2CS1(=O)=O | CNC1C2CC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CC2C1 | 161.226 | 38.2315 | -0.4036 | 3 | 1 | 21 | 46.17 |
N#CC1=CSN=C1C1CC1 | N#Cc1csnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)ns1 | 150.206 | 38.804 | 1.89218 | 3 | 0 | 16 | 36.68 |
CN1NS(=O)(=O)C2(C)CC12 | CN1NS(=O)(=O)C2(C)CC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)NNC2CC21 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
NC1=CN=C2CCC2=C1Cl | Nc1cnc2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)CC2 | 154.6 | 41.0674 | 1.4158 | 2 | 1 | 17 | 38.91 |
NCC=CC1=COC(=O)S1 | NCC=Cc1coc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 157.194 | 40.9434 | 0.6732 | 4 | 1 | 17 | 56.23 |
CN1C=C(C)C(=C)S1(=O)=O | C=C1C(C)=CN(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C=CNS1(=O)=O | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
CN=C(NS(C)(=O)=O)C#N | CN=C(C#N)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.186 | 36.9515 | -0.91252 | 4 | 1 | 17 | 82.32 | |
CCCC1C=NOS1(=O)=O | CCCC1C=NOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NO1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
CC(NC(N)=S)C1(N)CC1 | CC(NC(N)=S)C1(N)CC1 | true | CC(C)CC(C)C1(C)CC1 | C1CC1 | 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
CC1=C(SC(=O)N1)C1CO1 | Cc1[nH]c(=O)sc1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]cc(C2CO2)s1 | 157.194 | 38.3697 | 0.81612 | 3 | 1 | 17 | 45.39 |
CNC1=C(C=C)C(Cl)=CN1 | C=Cc1c(Cl)c[nH]c1NC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 156.616 | 45.4404 | 2.3528 | 1 | 2 | 19 | 27.82 |
S=C1NCC23CC=CC2N13 | S=C1NCC23CC=CC2N13 | true | CC1CCC23CCCC2C13 | S=C1NCC23CC=CC2N13 | 152.222 | 42.7157 | 0.2574 | 1 | 1 | 18 | 15.04 |
CCC(=O)S(=O)(=O)CCO | CCC(=O)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 166.198 | 36.1706 | -0.6699 | 4 | 1 | 20 | 71.44 | |
CNNS(=O)(=O)CC(C)=C | C=C(C)CS(=O)(=O)NNC | false | CCCC(C)(C)CC(C)C | 164.23 | 40.7962 | -0.3837 | 3 | 2 | 22 | 58.2 | |
CCN1N=CS(=O)(=O)C1=N | CCN1N=CS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NN=CS1(=O)=O | 161.186 | 37.5185 | -0.38523 | 4 | 1 | 17 | 73.59 |
OCC1=NC=C(S1)C1CC1 | OCc1ncc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CC2)s1 | 155.222 | 40.0118 | 1.5128 | 3 | 1 | 19 | 33.12 |
O=C1NCS(=O)(=O)C=CN1 | O=C1NC=CS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=C1NC=CS(=O)(=O)CN1 | 162.17 | 34.5942 | -0.8573 | 3 | 2 | 16 | 75.27 |
CC1=C2C(CC2=CS1)C=C | C=CC1Cc2csc(C)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 150.246 | 45.698 | 2.88222 | 1 | 0 | 20 | 0 |
CC1=C(OCC1)S(N)(=O)=O | CC1=C(S(N)(=O)=O)OCC1 | false | CC1CCCC1C(C)(C)C | C1=COCC1 | 163.198 | 36.3762 | -0.0733 | 3 | 1 | 19 | 69.39 |
O=S1(=O)COC(CC#C)C1 | C#CCC1CS(=O)(=O)CO1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
CNN=CS(=O)(=O)C1CO1 | CNN=CS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 71.06 |
[O-][N+](=O)C1=C2CCC2=NS1 | O=[N+]([O-])c1snc2c1CC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CC2 | 156.166 | 36.1764 | 1.1499 | 4 | 0 | 14 | 56.03 |
CC1NC2CCS(=O)(=O)C12 | CC1NC2CCS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)CCC2NCC21 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 46.17 |
CN(O)C(=N)S(=O)(=O)C=C | C=CS(=O)(=O)C(=N)N(C)O | false | CCC(C)(C)C(C)C(C)C | 164.186 | 36.393 | -0.19953 | 4 | 2 | 18 | 81.46 | |
CC=CN1CS(=O)(=O)N=C1 | CC=CN1C=NS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CN=C1SC(=CN1O)C#C | C#Cc1cn(O)c(=NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.194 | 38.9155 | 0.2987 | 4 | 1 | 16 | 37.52 |
O=C1SC(C#C)=C(S1)C#C | C#Cc1sc(=O)sc1C#C | false | CCC1CC(C)CC1CC | O=c1sccs1 | 166.226 | 44.336 | 1.1324 | 3 | 0 | 12 | 17.07 |
CC1CCCN(N)S1(=O)=O | CC1CCCN(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCCCN1 | 164.23 | 38.5092 | -0.3258 | 3 | 1 | 22 | 63.4 |
OC12CC1NC=CS2(=O)=O | O=S1(=O)C=CNC2CC21O | false | CC1(C)CCCC2CC21C | O=S1(=O)C=CNC2CC21 | 161.182 | 34.5503 | -1.0635 | 4 | 2 | 17 | 66.4 |
CCOC1=NSC(=N1)C#C | C#Cc1nc(OCC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 39.013 | 0.9181 | 4 | 0 | 16 | 35.01 |
COC1=C(C)C(C)=C(C)S1 | COc1sc(C)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 156.25 | 45.082 | 2.68196 | 2 | 0 | 22 | 9.23 |
CC(=C)C1=CSC(S1)=NO | C=C(C)c1csc(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1sccs1 | 173.262 | 44.2535 | 2.1326 | 4 | 1 | 17 | 32.59 |
CC(O)C1=CSC(N1)=NN | CC(O)c1csc(=NN)[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 159.214 | 39.0539 | -0.0961 | 4 | 3 | 19 | 74.4 |
CNC12CC(NC1)S2(=O)=O | CNC12CNC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CNC1C2 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
CC=CCC1=NC(C)=NS1 | CC=CCc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
CC#CC1CN(C)S1(=O)=O | CC#CC1CN(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 159.21 | 38.7878 | -0.3465 | 2 | 0 | 19 | 37.38 |
CC(=O)NC1=CSC(O)=C1 | CC(=O)Nc1csc(O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.2875 | 1.4121 | 3 | 2 | 17 | 49.33 |
CC1=CC2=C(OC1)SC=N2 | CC1=Cc2ncsc2OC1 | false | CC1CCC2CCCC2C1 | C1=Cc2ncsc2OC1 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
CCC1CNC(=S)NC1C | CCC1CNC(=S)NC1C | true | CCC1CCC(C)CC1C | S=C1NCCCN1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
CCN=C1NC(N)=C(O)S1 | CCN=c1[nH]c(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 40.8509 | 0.2846 | 4 | 3 | 19 | 74.4 |
O=S1(=O)NC2CC2NN=C1 | O=S1(=O)C=NNC2CC2N1 | false | CC1(C)CCCC2CC2C1 | O=S1(=O)C=NNC2CC2N1 | 161.186 | 35.8762 | -1.4068 | 4 | 2 | 17 | 70.56 |
C=CC12CC1C=CS2(=O)=O | C=CC12CC1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CC2CC21 | 156.206 | 39.0948 | 0.8732 | 2 | 0 | 18 | 34.14 |
OCC1CC=CS(=O)(=O)O1 | O=S1(=O)C=CCC(CO)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC1=CNC(=S)N(N)C=C1 | CC1=CNC(=S)N(N)C=C1 | true | CC1CCC(C)C(C)CC1 | S=C1NC=CC=CN1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
CC(=C)CN(N)S(N)(=O)=O | C=C(C)CN(N)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.218 | 38.8146 | -1.0583 | 3 | 2 | 21 | 89.42 | |
CC1N=CNC1S(N)(=O)=O | CC1N=CNC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NCCN1 | 163.202 | 37.9849 | -1.379 | 4 | 2 | 19 | 84.55 |
O=S1(=O)NC2CC1(C2)C#C | C#CC12CC(C1)NS2(=O)=O | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)NC2CC1C2 | 157.194 | 36.6415 | -0.5462 | 2 | 1 | 17 | 46.17 |
CC=CC1CN(N)S1(=O)=O | CC=CC1CN(N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
COS(=O)(=O)N1CCCN1 | COS(=O)(=O)N1CCCN1 | true | CCC(C)(C)C1CCCC1 | C1CNNC1 | 166.202 | 35.2545 | -0.9121 | 4 | 1 | 20 | 58.64 |
NC1=C2C(=C)C=CC2=CS1 | C=C1C=Cc2csc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2cscc21 | 149.218 | 46.7994 | 2.3703 | 2 | 1 | 17 | 26.02 |
CC1=CN2SC(=O)NC2=C1 | Cc1cc2[nH]c(=O)sn2c1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2cccn2s1 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
CNC1C(C)C2=NSC=C12 | CNC1c2csnc2C1C | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 154.238 | 42.3297 | 1.5207 | 3 | 1 | 20 | 24.92 |
NC1=C2CC(=O)CC2=CS1 | Nc1scc2c1CC(=O)C2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2C1 | 153.206 | 41.1464 | 0.998 | 3 | 1 | 17 | 43.09 |
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