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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCC1=CSN=C1N | CCCCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 45.1384 | 2.0679 | 3 | 1 | 22 | 38.91 |
NC1=CC2=C(O1)SC=C2O | Nc1cc2c(O)csc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
O=S1(=O)CC2COC1C=C2 | O=S1(=O)CC2C=CC1OC2 | false | CC1(C)CC2CCC1CC2 | O=S1(=O)CC2C=CC1OC2 | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 43.37 |
O=C1CC2CN2NC(=S)N1 | O=C1CC2CN2NC(=S)N1 | true | CC1CC(C)CC2CC2C1 | O=C1CC2CN2NC(=S)N1 | 157.198 | 38.9874 | -1.02 | 3 | 2 | 17 | 44.14 |
CC1(O)COCS(=O)(=O)C1 | CC1(O)COCS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCOC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
CC1=CC2=C(S1)C1CN2C1 | Cc1cc2c(s1)C1CN2C1 | false | CC1CC2C3CC(C3)C2C1 | c1cc2c(s1)C1CN2C1 | 151.234 | 44.01 | 1.97372 | 2 | 0 | 19 | 3.24 |
N=CN1OCC2=C1C=CS2 | N=CN1OCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CON2 | 154.194 | 40.3707 | 1.60677 | 3 | 1 | 16 | 36.32 |
NC1=CSC(C2CC2)=C1Cl | Nc1csc(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 173.668 | 45.7164 | 2.8611 | 2 | 1 | 18 | 26.02 |
COS(=O)(=O)N(C)C1CC1 | COS(=O)(=O)N(C)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CC12CCCN1C(=S)NC2 | CC12CCCN1C(=S)NC2 | true | CC1CCC2(C)CCCC12 | S=C1NCC2CCCN12 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.27 |
O=S1(=O)OCC2=C1N=CN2 | O=S1(=O)OCc2[nH]cnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCc2[nH]cnc21 | 160.154 | 30.5625 | -0.3714 | 4 | 1 | 14 | 72.05 |
OCCNCS(=O)(=O)C#C | C#CS(=O)(=O)CNCCO | false | CCCCCC(C)(C)CC | 163.198 | 37.7083 | -1.4687 | 4 | 2 | 19 | 66.4 | |
NC1=CSC2=C1C(=C)CC2 | C=C1CCc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2sccc21 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CCC(C)S(=O)(=O)C=CC | CC=CS(=O)(=O)C(C)CC | false | CCCC(C)(C)C(C)CC | 162.254 | 43.4868 | 1.7333 | 2 | 0 | 24 | 34.14 | |
CC1(CC=O)NCS1(=O)=O | CC1(CC=O)NCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CNC1 | 163.198 | 36.0085 | -0.7329 | 4 | 1 | 19 | 63.24 |
CCC1=NSC(=N1)C1CN1 | CCc1nsc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(C2CN2)n1 | 155.226 | 40.0307 | 0.7448 | 4 | 1 | 19 | 47.72 |
CC1(C)CNS(=O)(=O)N1O | CC1(C)CNS(=O)(=O)N1O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)NCCN1 | 166.202 | 34.627 | -0.6958 | 3 | 2 | 20 | 69.64 |
CC1=CSC(CCO)=C1Cl | Cc1csc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.668 | 44.8558 | 2.24472 | 2 | 1 | 19 | 20.23 |
NC1=C(Cl)C2=C(CC=C2)O1 | Nc1oc2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccoc2C1 | 155.584 | 40.8684 | 2.0845 | 2 | 1 | 16 | 39.16 |
CN=C1NC(=CS1)C1CC1 | CN=c1[nH]c(C2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | N=c1[nH]c(C2CC2)cs1 | 154.238 | 42.1317 | 1.4841 | 2 | 1 | 20 | 28.15 |
ClC1=CSC=C1CCC#C | C#CCCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 170.664 | 46.483 | 2.9673 | 1 | 0 | 17 | 0 |
NCC1=C(SN=N1)[N+]([O-])=O | NCc1nnsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 160.158 | 34.4548 | -0.095 | 6 | 1 | 14 | 94.94 |
CC1CCC2=C(N1)SC=N2 | CC1CCc2ncsc2N1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)NCCC2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
C=C(CC#N)C1=CC=CS1 | C=C(CC#N)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 149.218 | 43.583 | 2.67498 | 2 | 0 | 17 | 23.79 |
C1COC2=NSC=C2CO1 | c1snc2c1COCCO2 | false | C1CCC2CCCC2CC1 | c1snc2c1COCCO2 | 157.194 | 37.265 | 1.0521 | 4 | 0 | 17 | 31.35 |
CC1(COC1)NC(=S)NN | CC1(NC(=S)NN)COC1 | false | CCC(C)CC1(C)CCC1 | C1COC1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
OC1=C2NC(C=O)C2=CS1 | O=CC1Nc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 155.178 | 38.4115 | 1.1192 | 4 | 2 | 15 | 49.33 |
CN=CC1=CNSC1=NO | CN=Cc1c[nH]sc1=NO | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.198 | 39.5372 | 0.4148 | 4 | 2 | 17 | 60.74 |
OCCS(=O)(=O)CN1CC1 | O=S(=O)(CCO)CN1CC1 | false | CCCC(C)(C)CC1CC1 | C1CN1 | 165.214 | 37.3126 | -1.3334 | 4 | 1 | 21 | 57.38 |
NC1=CSC2=C1C=CCN2 | Nc1csc2c1C=CCN2 | false | CC1CCC2CCCCC12 | C1=Cc2ccsc2NC1 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
CCC=CS(=O)(=O)NC=N | CCC=CS(=O)(=O)NC=N | true | CCCCC(C)(C)CCC | 162.214 | 40.2702 | 0.43657 | 3 | 2 | 20 | 70.02 | |
CON=C(C)C1=CN=CS1 | CON=C(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 41.334 | 1.5135 | 4 | 0 | 18 | 34.48 |
CC1NCC2C1CS2(=O)=O | CC1NCC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CNCC21 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
C#CC1=CC2=C(S1)N=CS2 | C#Cc1cc2scnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2s1 | 165.242 | 45.432 | 2.3391 | 3 | 0 | 13 | 12.89 |
CC1=NC2=C(NC=C2O)S1 | Cc1nc2c(O)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
CC1COC=C1S(O)(=O)=O | CC1COC=C1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=COCC1 | 164.182 | 34.7476 | 0.3819 | 3 | 1 | 18 | 63.6 |
CN1CC=C(C1)NC(N)=S | CN1CC=C(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1=CCNC1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
CNS(=O)(=O)CNCCO | CNS(=O)(=O)CNCCO | true | CCCCCC(C)(C)CC | 168.218 | 37.935 | -1.925 | 4 | 3 | 22 | 78.43 | |
O=NC1=C2C=CNC2=NS1 | O=Nc1snc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2[nH]1 | 153.166 | 39.4257 | 2.0223 | 4 | 1 | 13 | 58.11 |
O=S1(=O)C2CN2C2CC1C2 | O=S1(=O)C2CC(C2)N2CC21 | false | CC1(C)C2CC(C2)C2CC21 | O=S1(=O)C2CC(C2)N2CC21 | 159.21 | 36.2238 | -0.4125 | 3 | 0 | 19 | 37.15 |
O=S1(=O)CCCC=CC=C1 | O=S1(=O)C=CC=CCCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=CCCC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC1=CC(O)=C(Cl)C=C1Cl | Cc1cc(O)c(Cl)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 177.03 | 42.8638 | 3.00742 | 1 | 1 | 16 | 20.23 |
CCC(O)C1COS1(=O)=O | CCC(O)C1COS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CNC(=S)NCC(O)C=C | C=CC(O)CNC(=S)NC | false | CCC(C)CCC(C)CC | 160.242 | 45.8642 | -0.3728 | 2 | 3 | 22 | 44.29 | |
OC1CC11CCNC(=S)N1 | OC1CC12CCNC(=S)N2 | false | CC1CCCC2(C1)CC2C | S=C1NCCC2(CC2)N1 | 158.226 | 41.7082 | -0.6424 | 2 | 3 | 20 | 44.29 |
NC(=S)N1CC1C(=C)C#N | C=C(C#N)C1CN1C(N)=S | false | CCC(C)C1CC1C(C)C | C1CN1 | 153.21 | 42.0324 | -0.00602 | 2 | 1 | 17 | 52.82 |
ClC1=CNN=C1CON=C | C=NOCc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 159.576 | 37.9357 | 1.1953 | 3 | 1 | 16 | 50.27 |
CNN(C)S(=O)(=O)C(C)C | CNN(C)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 166.246 | 40.8785 | -0.2092 | 3 | 1 | 24 | 49.41 | |
CC1=C2C(CC2(C)N)=CS1 | Cc1scc2c1C(C)(N)C2 | false | CC1CCC2CC(C)(C)C12 | c1scc2c1CC2 | 153.25 | 44.2994 | 1.78652 | 2 | 1 | 21 | 26.02 |
CCCC1=CSC(N)=C1O | CCCc1csc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.3912 | 1.9884 | 3 | 2 | 21 | 46.25 |
CC=CC1=C(CO)C=CS1 | CC=Cc1sccc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 44.9498 | 2.2735 | 2 | 1 | 20 | 20.23 |
ClC1=C(OC=NC1=O)C#C | C#Cc1ocnc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1ccocn1 | 155.54 | 35.718 | 0.6695 | 3 | 0 | 12 | 43.1 |
NC(=S)NOC(C#C)C#C | C#CC(C#C)ONC(N)=S | false | CCC(CC)CCC(C)C | 154.194 | 42.4601 | -0.6138 | 2 | 2 | 16 | 47.28 | |
S=C1NN=COCC2CN12 | S=C1NN=COCC2CN12 | true | CC1CCCCCC2CC12 | S=C1NN=COCC2CN12 | 157.198 | 40.6717 | -0.4814 | 3 | 1 | 17 | 36.63 |
CCC1=C(N)SC(OC)=C1 | CCc1cc(OC)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 44.6614 | 1.9013 | 3 | 1 | 21 | 35.25 |
CC1=CSC(N)=C1C(N)=O | Cc1csc(N)c1C(N)=O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.21 | 41.9863 | 0.73762 | 3 | 2 | 18 | 69.11 |
CN1CCNC(=S)N1C=O | CN1CCNC(=S)N1C=O | true | CCC1C(C)CCCC1C | S=C1NCCNN1 | 159.214 | 41.1337 | -0.8203 | 3 | 1 | 19 | 35.58 |
OC1CC1C1=C(O)SC=N1 | Oc1scnc1C1CC1O | false | CC1CCCC1C1CC1C | c1nc(C2CC2)cs1 | 157.194 | 37.1436 | 0.6969 | 4 | 2 | 17 | 53.35 |
CC1=CNS(=O)(=O)CNC1 | CC1=CNS(=O)(=O)CNC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCC=CN1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
CC(C)C1=NSN=C1NO | CC(C)c1nsnc1NO | false | CCC1CCCC1C(C)C | c1cnsn1 | 159.214 | 39.4072 | 1.4626 | 5 | 2 | 19 | 58.04 |
C1CC1C1=C2COC2=NS1 | C1Oc2nsc(C3CC3)c21 | false | C1CC1C1CCC2CCC21 | C1Oc2nsc(C3CC3)c21 | 153.206 | 38.421 | 1.9129 | 3 | 0 | 17 | 22.12 |
NCC1=C(N=CS1)[N+]([O-])=O | NCc1scnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cscn1 | 159.17 | 36.6598 | 0.51 | 5 | 1 | 15 | 82.05 |
CCC1=C(NC=N)SN=C1 | CCc1cnsc1NC=N | false | CCCC1CCCC1CC | c1cnsc1 | 155.226 | 43.8984 | 1.72447 | 3 | 2 | 19 | 48.77 |
CC1=CNC(=S)NC=CC1 | CC1=CNC(=S)NC=CC1 | true | CC1CCCCC(C)CC1 | S=C1NC=CCC=CN1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
C#CC1=CC=C(S1)C1CC1 | C#Cc1ccc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 148.23 | 44.229 | 2.6068 | 1 | 0 | 18 | 0 |
COC1=CN=C(S1)C(C)=O | COc1cnc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
CC(=C)C1=NC(O)=C(O)S1 | C=C(C)c1nc(O)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.194 | 40.1516 | 1.5874 | 4 | 2 | 17 | 53.35 |
NCC1C(O)C1NC(N)=S | NCC1C(O)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 161.23 | 42.2603 | -1.8624 | 3 | 4 | 21 | 84.3 |
C=COC1=CC(C=C)=NS1 | C=COc1cc(C=C)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 43.03 | 2.3084 | 3 | 0 | 17 | 22.12 |
NCCC1(N)COS1(=O)=O | NCCC1(N)COS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 166.202 | 35.4616 | -1.6498 | 5 | 2 | 20 | 95.41 |
NC1=NN2SC(O)=CC2=C1 | Nc1cc2cc(O)sn2n1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsn2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
CNC1=C(SC(N)=C1)C#N | CNc1cc(N)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
NC(C1CNC1)S(O)(=O)=O | NC(C1CNC1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1CNC1 | 166.202 | 35.8837 | -1.6216 | 4 | 3 | 20 | 92.42 |
NN=C1SNC=C1C1CC1 | NN=c1s[nH]cc1C1CC1 | false | CCC1CCCC1C1CC1 | N=c1s[nH]cc1C1CC1 | 155.226 | 40.3951 | 0.728 | 3 | 2 | 19 | 54.17 |
O=S1(=O)CN2C3CC3CC12 | O=S1(=O)CN2C3CC3CC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CN2C3CC3CC21 | 159.21 | 35.9258 | -0.2074 | 3 | 0 | 19 | 37.38 |
CC(NC(N)=S)C1CCN1 | CC(NC(N)=S)C1CCN1 | true | CC(C)CC(C)C1CCC1 | C1CNC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC1(CCCS1(=O)=O)C#N | CC1(C#N)CCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCC1 | 159.21 | 37.0388 | 0.47728 | 3 | 0 | 19 | 57.93 |
CCC1NC(=S)NC1CN | CCC1NC(=S)NC1CN | true | CCC1CC(C)CC1CC | S=C1NCCN1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CS(=O)(=O)C(=C)CCC#N | C=C(CCC#N)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CCS(=O)(=O)C(=O)C=CN | CCS(=O)(=O)C(=O)C=CN | true | CCCC(C)C(C)(C)CC | 163.198 | 37.7952 | -0.5799 | 4 | 1 | 19 | 77.23 | |
COC1=CS(=O)(=O)CNC1 | COC1=CS(=O)(=O)CNC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
CC(CO)S(=O)(=O)CCO | CC(CO)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 168.214 | 37.4204 | -1.2257 | 4 | 2 | 22 | 74.6 | |
CCNC1=C(O)SC(O)=C1 | CCNc1cc(O)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 159.21 | 41.8123 | 1.5911 | 4 | 3 | 19 | 52.49 |
ONC(=S)N(N=C)C1CC1 | C=NN(C(=S)NO)C1CC1 | false | CCC(C)C(CC)C1CC1 | C1CC1 | 159.214 | 41.9302 | 0.3301 | 3 | 2 | 19 | 47.86 |
CCC=NN=C1NC=CS1 | CCC=NN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 155.226 | 43.0157 | 1.3727 | 3 | 1 | 19 | 40.51 |
C=CC1C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1C=C | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 157.194 | 38.6615 | -0.5242 | 2 | 1 | 17 | 46.17 |
CC1=NSC(N2CC2)=C1N | Cc1nsc(N2CC2)c1N | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)sn1 | 155.226 | 43.4764 | 0.85372 | 4 | 1 | 19 | 41.92 |
CNC1C(O)CCS1(=O)=O | CNC1C(O)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
O=CC1CN1S(=O)(=O)C#C | C#CS(=O)(=O)N1CC1C=O | false | CCC1CC1C(C)(C)CC | C1CN1 | 159.166 | 34.3108 | -1.21 | 3 | 0 | 15 | 54.22 |
CCC1=COC(CN)=C1Cl | CCc1coc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 159.616 | 40.9874 | 1.9541 | 2 | 1 | 20 | 39.16 |
CC(=O)CNCS(N)(=O)=O | CC(=O)CNCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.202 | 36.6579 | -1.589 | 4 | 2 | 20 | 89.26 | |
O=S(=O)(CC#CC#C)C#N | C#CC#CCS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 153.162 | 36.0088 | -0.48112 | 3 | 0 | 13 | 57.93 | |
C=CC1=NOCCS1(=O)=O | C=CC1=NOCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=NOCC1 | 161.182 | 37.3708 | -0.0691 | 4 | 0 | 17 | 55.73 |
CC1=CC=C(S1)C#CC#C | C#CC#Cc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 146.214 | 44.767 | 2.04122 | 1 | 0 | 16 | 0 |
NC1=CS(=O)(=O)C=NC1=N | N=C1N=CS(=O)(=O)C=C1N | false | CC1CCC(C)(C)CC1C | N=C1C=CS(=O)(=O)C=N1 | 159.17 | 37.4089 | -0.77953 | 4 | 2 | 15 | 96.37 |
COC(=C)C(C)S(O)(=O)=O | C=C(OC)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
O=CC=CNC1=CSC=C1 | O=CC=CNc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.206 | 43.1457 | 1.8726 | 3 | 1 | 17 | 29.1 |
CC1=C(Cl)C(C#C)=C(C)N1 | C#Cc1c(C)[nH]c(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 153.612 | 43.2117 | 2.26624 | 0 | 1 | 18 | 15.79 |
O=S1(=O)NC2CCC2C=C1 | O=S1(=O)C=CC2CCC2N1 | false | CC1(C)CCC2CCC2C1 | O=S1(=O)C=CC2CCC2N1 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
CNC1=NSC(=C1)C#CC | CC#Cc1cc(NC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
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