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=CN(C)C(=S)N1CC1 | CN=CN(C)C(=S)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 157.242 | 46.35 | 0.1768 | 2 | 0 | 21 | 18.61 |
CC1=C2N(OC=C2Cl)C=N1 | Cc1ncn2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cncn2o1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
O=C1NSC(=N1)C1CCC1 | O=c1nc(C2CCC2)s[nH]1 | false | CC1CCC(C2CCC2)C1 | O=c1nc(C2CCC2)s[nH]1 | 156.21 | 39.3267 | 1.0989 | 3 | 1 | 18 | 45.75 |
CC1OC2=C(CO)SN=C12 | CC1Oc2c1nsc2CO | false | CCC1CCC2C(C)CC12 | c1snc2c1OC2 | 157.194 | 37.0798 | 1.0888 | 4 | 1 | 17 | 42.35 |
CCNC1=C(SN=N1)C=C | C=Cc1snnc1NCC | false | CCCC1CCCC1CC | c1csnn1 | 155.226 | 44.1637 | 1.6129 | 4 | 1 | 19 | 37.81 |
N#CC1=CC=C2SC=NN12 | N#Cc1ccc2scnn12 | false | CCC1CCC2CCCC12 | c1cc2scnn2c1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
CC(N)C1NC2=CSC=C12 | CC(N)C1Nc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 154.238 | 44.3321 | 1.5619 | 3 | 2 | 20 | 38.05 |
O=S1(=O)CC2C=CCC2=C1 | O=S1(=O)C=C2CC=CC2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CC=CC2C1 | 156.206 | 39.1168 | 0.8748 | 2 | 0 | 18 | 34.14 |
CCOCOC1=CC=NS1 | CCOCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 39.235 | 1.5159 | 4 | 0 | 19 | 31.35 |
CC(N)C(C)C1=NSC=N1 | CC(N)C(C)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 157.242 | 41.9734 | 0.9888 | 4 | 1 | 21 | 51.8 |
NS(=O)(=O)C#CC(=O)C#C | C#CC(=O)C#CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 157.15 | 34.7232 | -1.5619 | 3 | 1 | 13 | 77.23 | |
ClC1=C(ON=C1)C1CNC1 | Clc1cnoc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CNC2)on1 | 158.588 | 37.1237 | 1.0148 | 3 | 1 | 17 | 38.06 |
CC1=CSN2C(=O)NN=C12 | Cc1csn2c(=O)[nH]nc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]nc2ccsn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CN=C1NC=C(S1)C(N)=O | CN=c1[nH]cc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 157.198 | 38.6746 | -0.2944 | 3 | 2 | 17 | 71.24 |
CC1=C(C)C2=CSN=C2O1 | Cc1oc2nscc2c1C | false | CC1CC2CCCC2C1C | c1cc2csnc2o1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
NCCC1OC2=CSC=C12 | NCCC1Oc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CO2 | 155.222 | 41.3594 | 1.5304 | 3 | 1 | 19 | 35.25 |
NC(=S)N1CC2(CO2)C=C1 | NC(=S)N1C=CC2(CO2)C1 | false | CC(C)C1CCC2(CC2)C1 | C1=CC2(CN1)CO2 | 156.21 | 41.3144 | -0.1717 | 2 | 1 | 18 | 41.79 |
CN1NCC(CO)NC1=S | CN1NCC(CO)NC1=S | true | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 161.23 | 42.3732 | -1.3282 | 3 | 3 | 21 | 47.53 |
ON=CC1=NSC=C1C#C | C#Cc1csnc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 39.4295 | 0.9325 | 4 | 1 | 14 | 45.48 |
CN1OCC=CN(N)C1=S | CN1OCC=CN(N)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CCON1 | 159.214 | 41.4794 | -0.1623 | 3 | 1 | 19 | 41.73 |
COCC1=CN=C(S1)C#N | COCc1cnc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 37.542 | 1.16118 | 4 | 0 | 16 | 45.91 |
CC1(N)CONS(=O)(=O)C1 | CC1(N)CONS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCON1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CN1CCCCCNC1=S | CN1CCCCCNC1=S | true | CC1CCCCCCC1C | S=C1NCCCCCN1 | 158.27 | 47.0817 | 0.9766 | 1 | 1 | 24 | 15.27 |
O=S1(=O)OC2CC1(C2)C#C | C#CC12CC(C1)OS2(=O)=O | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)OC2CC1C2 | 158.178 | 34.5908 | -0.1192 | 3 | 0 | 16 | 43.37 |
O=S1(=O)C2CC1(CN2)C#C | C#CC12CNC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CNC1C2 | 157.194 | 36.8915 | -0.8938 | 3 | 1 | 17 | 46.17 |
COS(=O)(=O)CC(N)C#C | C#CC(N)CS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 163.198 | 37.6042 | -1.0769 | 4 | 1 | 19 | 69.39 | |
CCC1=C(OC)C(Cl)=CN1 | CCc1[nH]cc(Cl)c1OC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.616 | 41.7327 | 2.2391 | 1 | 1 | 20 | 25.02 |
NN=CCC1=CC(Cl)=CS1 | NN=CCc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 174.656 | 45.7124 | 1.8885 | 3 | 1 | 17 | 38.38 |
CNC(=S)N1CCCCO1 | CNC(=S)N1CCCCO1 | true | CCC(C)C1CCCCC1 | C1CCONC1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
CC(C=C)C1=CC(=O)NS1 | C=CC(C)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 155.222 | 43.5517 | 1.7259 | 2 | 1 | 19 | 32.86 |
O1C=C(C=N1)C1=NSC=N1 | c1nc(-c2cnoc2)ns1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2cnoc2)ns1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
C=CC1=CCNC(=S)NC1 | C=CC1=CCNC(=S)NC1 | true | CCC1CCCC(C)CC1 | S=C1NCC=CCN1 | 154.238 | 46.8834 | 0.5765 | 1 | 2 | 20 | 24.06 |
CC1(CCO1)C1=NC=CS1 | CC1(c2nccs2)CCO1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2CCO2)n1 | 155.222 | 40.035 | 1.7786 | 3 | 0 | 19 | 22.12 |
CC1N(C)CCCS1(=O)=O | CC1N(C)CCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
O=S1(=O)CCC(C=C1)C#N | N#CC1C=CS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCCC1 | 157.194 | 36.6468 | 0.45838 | 3 | 0 | 17 | 57.93 |
CC(C)CC1=CNSC1=O | CC(C)Cc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 157.238 | 43.4817 | 1.6349 | 2 | 1 | 21 | 32.86 |
C=COC=CC1=NN=NS1 | C=COC=Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 155.182 | 38.02 | 1.0639 | 5 | 0 | 15 | 47.9 |
CC(CCS(O)(=O)=O)C#N | CC(C#N)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 163.198 | 35.8096 | 0.42398 | 3 | 1 | 19 | 78.16 | |
CN1NCCC(O)S1(=O)=O | CN1NCCC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCCNN1 | 166.202 | 35.3093 | -1.5253 | 4 | 2 | 20 | 69.64 |
C=C1NC(=S)NC(=C)C1=C | C=C1NC(=S)NC(=C)C1=C | true | CC1CC(C)C(C)C(C)C1 | C=C1NC(=S)NC(=C)C1=C | 152.222 | 46.2894 | 1.0477 | 1 | 2 | 18 | 24.06 |
CCS(=O)(=O)NCCNC | CCS(=O)(=O)NCCNC | true | CCCCCC(C)(C)CC | 166.246 | 41.3902 | -0.8549 | 3 | 2 | 24 | 58.2 | |
NC=C1C2CC(O2)S1(=O)=O | NC=C1C2CC(O2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | C=C1C2CC(O2)S1(=O)=O | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 69.39 |
CS(=O)(=O)NCCC1CC1 | CS(=O)(=O)NCCC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 163.242 | 40.1875 | 0.3357 | 2 | 1 | 23 | 46.17 |
NC(=O)S(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)C(N)=O | false | CCC(C)C(C)(C)C(C)C | 161.182 | 37.8402 | 0.1796 | 3 | 1 | 17 | 77.23 | |
CC1N(N)S(=O)(=O)CC1=C | C=C1CS(=O)(=O)N(N)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CNS(=O)(=O)C1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
CC(CO)OCS(C)(=O)=O | CC(CO)OCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 168.214 | 37.3436 | -0.6141 | 4 | 1 | 22 | 63.6 | |
OC12CC1CNS(=O)(=O)C2 | O=S1(=O)CC2(O)CC2CN1 | false | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CC2CC2CN1 | 163.198 | 34.8463 | -1.3296 | 3 | 2 | 19 | 66.4 |
C=CCN1SC(=N)NC1=O | C=CCn1sc(=N)[nH]c1=O | false | CCCC1CC(C)CC1C | N=c1[nH]c(=O)[nH]s1 | 157.198 | 38.9814 | -0.09663 | 4 | 2 | 17 | 61.64 |
C=C(CS(=O)(=O)C=O)C#N | C=C(C#N)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 159.166 | 35.2903 | -0.32882 | 4 | 0 | 15 | 75 | |
NC=C1C(=C)COS1(=O)=O | C=C1COS(=O)(=O)C1=CN | false | CCC1C(C)CCC1(C)C | C=C1COS(=O)(=O)C1=C | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
CC(C)N=C(N)S(N)(=O)=O | CC(C)N=C(N)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.218 | 39.8656 | -1.002 | 3 | 2 | 21 | 98.54 | |
NC(=S)NN=CC=CC#C | C#CC=CC=NNC(N)=S | false | CCCCCCCC(C)C | 153.21 | 46.3861 | -0.0052 | 2 | 2 | 17 | 50.41 | |
NCC1=C(C=C(O)S1)C#C | C#Cc1cc(O)sc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.206 | 41.8102 | 0.8937 | 3 | 2 | 17 | 46.25 |
CC1=CCN(C1)S(N)(=O)=O | CC1=CCN(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 162.214 | 38.4372 | -0.5482 | 2 | 1 | 20 | 63.4 |
CCC1=C2OC=CC2=CS1 | CCc1scc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
CC#CCN1C=NSC1=O | CC#CCn1cnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]cns1 | 154.194 | 39.824 | 0.3281 | 4 | 0 | 16 | 34.89 |
CC1=CN(O)C(S1)=NN=C | C=NN=c1sc(C)cn1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.198 | 39.3425 | 0.61162 | 5 | 1 | 17 | 49.88 |
CC(=C)C1=NC=C(S1)C=C | C=Cc1cnc(C(=C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 151.234 | 46.913 | 2.8192 | 2 | 0 | 19 | 12.89 |
CC1=C(Cl)C2=C(CCO2)O1 | Cc1oc2c(c1Cl)OCC2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)CCO2 | 158.584 | 37.654 | 2.17632 | 2 | 0 | 17 | 22.37 |
NC1=C(O)C=C(CCO)S1 | Nc1sc(CCO)cc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 159.21 | 41.186 | 0.5707 | 4 | 3 | 19 | 66.48 |
CC(C#N)S(=O)(=O)C1CO1 | CC(C#N)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 161.182 | 33.7348 | -0.33042 | 4 | 0 | 17 | 70.46 |
NN1C=CC=C(Cl)C1=NO | Nn1cccc(Cl)c1=NO | false | CCC1C(C)CCCC1C | N=c1cccc[nH]1 | 159.576 | 36.9419 | 0.1452 | 4 | 2 | 16 | 63.54 |
CNC(=S)NC1(C)CNC1 | CNC(=S)NC1(C)CNC1 | true | CCC(C)CC1(C)CCC1 | C1CNC1 | 159.258 | 46.0681 | -0.5578 | 2 | 3 | 23 | 36.09 |
CNC(=S)N1CC(N)C1C | CNC(=S)N1CC(N)C1C | true | CCC(C)C1CC(C)C1C | C1CNC1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.29 |
C=CNC(=S)NC=CC=O | C=CNC(=S)NC=CC=O | true | CCCCCC(C)CCC | 156.21 | 44.2704 | 0.3066 | 2 | 2 | 18 | 41.13 | |
CC(=NN)C1=CC(Cl)=CO1 | CC(=NN)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 158.588 | 40.1164 | 1.6157 | 3 | 1 | 17 | 51.52 |
CC=CCN1CCNC1=S | CC=CCN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
CNN(C=O)C1=CN=CS1 | CNN(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 39.7167 | 0.2403 | 4 | 1 | 17 | 45.23 |
CC12CN1NS(=O)(=O)C2=C | C=C1C2(C)CN2NS1(=O)=O | false | CC1C(C)(C)CC2CC21C | C=C1C2CN2NS1(=O)=O | 160.198 | 36.3065 | -0.5776 | 3 | 1 | 18 | 49.18 |
C=NN=C1OC=CS1(=O)=O | C=NN=C1OC=CS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1OC=CS1(=O)=O | 160.154 | 36.1288 | -0.1258 | 5 | 0 | 14 | 68.09 |
O=S1(=O)OCC11C=NN=C1 | O=S1(=O)OCC12C=NN=C2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12C=NN=C2 | 160.154 | 34.5868 | -0.8446 | 5 | 0 | 14 | 68.09 |
CC1=CC2NC(=S)NC2C1 | CC1=CC2NC(=S)NC2C1 | true | CC1CC2CC(C)CC2C1 | S=C1NC2C=CCC2N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
CNS(=O)(=O)C1(O)CC1C | CNS(=O)(=O)C1(O)CC1C | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 165.214 | 36.7103 | -0.736 | 3 | 2 | 21 | 66.4 |
CNC1C=CC2=C1SC=N2 | CNC1C=Cc2ncsc21 | false | CCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 24.92 |
CNC1=NSC=C1C(C)C | CNc1nscc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 45.7497 | 2.3082 | 3 | 1 | 22 | 24.92 |
O=C(C1CN1)C1=NSC=N1 | O=C(c1ncsn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | O=C(c1ncsn1)C1CN1 | 155.182 | 36.0302 | -0.3074 | 5 | 1 | 15 | 64.79 |
O=C1C2OC2C2=C1C=CS2 | O=C1c2ccsc2C2OC12 | false | CC1C2CCCC2C2CC12 | O=C1c2ccsc2C2OC12 | 152.174 | 36.2635 | 1.3843 | 3 | 0 | 14 | 29.6 |
COC1=CCS(=O)(=O)NC1 | COC1=CCS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=CCN1 | 163.198 | 36.8815 | -0.5503 | 3 | 1 | 19 | 55.4 |
CC(C=O)C1CN1C(N)=S | CC(C=O)C1CN1C(N)=S | true | CCC(C)C1CC1C(C)C | C1CN1 | 158.226 | 42.5074 | -0.2508 | 2 | 1 | 20 | 46.1 |
CN(C)S(=O)(=O)C=CCO | CN(C)S(=O)(=O)C=CCO | true | CCCCC(C)(C)C(C)C | 165.214 | 38.8326 | -0.6162 | 3 | 1 | 21 | 57.61 | |
CC=CC1OCCS1(=O)=O | CC=CC1OCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CCC(N)C1=NOC=C1Cl | CCC(N)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 160.604 | 38.7324 | 1.7378 | 3 | 1 | 19 | 52.05 |
CC(C)NC(=S)NC(C)=C | C=C(C)NC(=S)NC(C)C | false | CC(C)CC(C)CC(C)C | 158.27 | 48.8194 | 1.3925 | 1 | 2 | 24 | 24.06 | |
CCS(=O)(=O)C1CC=CC1 | CCS(=O)(=O)C1CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CCC(O)CC1=CSN=N1 | CCC(O)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
CC=NNCC1=CSC=C1 | CC=NNCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.238 | 45.3247 | 1.8434 | 3 | 1 | 20 | 24.39 |
CNN1C=CC2CN2C1=S | CNN1C=CC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NC=CC2CN12 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
COCCC1=C(C)SC=C1 | COCCc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.636 | 2.24542 | 2 | 0 | 22 | 9.23 |
CC1=C(NC=C1)S(N)(=O)=O | Cc1cc[nH]c1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 160.198 | 36.9029 | -0.02948 | 2 | 2 | 18 | 75.95 |
CNS(=O)(=O)C1CC1CN | CNS(=O)(=O)C1CC1CN | true | CCC1CC1C(C)(C)CC | C1CC1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
C=CN=C1NS(=O)(=O)C=C1 | C=CN=C1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 158.182 | 38.8275 | -0.0249 | 3 | 1 | 16 | 58.53 |
CC1=NC2=C(C)SN=C2N1 | Cc1nc2c(C)snc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2csnc2[nH]1 | 153.21 | 41.2397 | 1.63624 | 3 | 1 | 17 | 41.57 |
ClC1=COC(=C1)C#CC#N | N#CC#Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 151.552 | 36.209 | 1.80808 | 2 | 0 | 12 | 36.93 |
CC=C1CN(C=C1)C(N)=S | CC=C1C=CN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C=C1C=CNC1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CC1=CN(NC=N)C(=O)S1 | Cc1cn(NC=N)c(=O)s1 | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.198 | 41.4604 | 0.36879 | 4 | 2 | 17 | 57.88 |
C=COC1=CC(=CS1)C#N | C=COc1cc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 39.859 | 2.14208 | 3 | 0 | 15 | 33.02 |
CC=C(C)CC1=CC=NS1 | CC=C(C)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
O=S1(=O)CCCCN2CC12 | O=S1(=O)CCCCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCCCN2CC21 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.15 |
CCS(=O)(=O)NC1CCC1 | CCS(=O)(=O)NC1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CCC1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
O=C1CNS(=O)(=O)C11CN1 | O=C1CNS(=O)(=O)C12CN2 | false | CC1CCC(C)(C)C12CC2 | O=C1CNS(=O)(=O)C12CN2 | 162.17 | 32.6632 | -2.212 | 4 | 2 | 16 | 85.18 |
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