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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CONC(N)=S)C#C | C#CC(C)CONC(N)=S | false | CCC(C)CCCC(C)C | 158.226 | 43.8701 | 0.0205 | 2 | 2 | 20 | 47.28 | |
CC(O)C(C=C)S(C)(=O)=O | C=CC(C(C)O)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.226 | 40.5096 | -0.0336 | 3 | 1 | 22 | 54.37 | |
O=S1(=O)C=CN2C(C#C)C12 | C#CC1C2N1C=CS2(=O)=O | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CN2CC21 | 155.178 | 36.3078 | -0.4705 | 3 | 0 | 15 | 37.15 |
CC(NC(N)=S)C(C)C#C | C#CC(C)C(C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 156.254 | 47.3801 | 0.4774 | 1 | 2 | 22 | 38.05 | |
CC#CCN1SN=NC1=O | CC#CCn1snnc1=O | false | CCCCC1CCCC1C | O=c1nns[nH]1 | 155.182 | 37.619 | -0.2769 | 5 | 0 | 15 | 47.78 |
CC1C2NC(C1O)S2(=O)=O | CC1C(O)C2NC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 163.198 | 34.8023 | -1.3328 | 4 | 2 | 19 | 66.4 |
CC1=NSC=C1C(N)CO | Cc1nscc1C(N)CO | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 40.8652 | 0.44362 | 4 | 2 | 20 | 59.14 |
NC(=N)C1=C(O)SC(N)=C1 | N=C(N)c1cc(N)sc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.198 | 41.4123 | 0.31997 | 4 | 4 | 17 | 96.12 |
CC12CN(C1)CS(=O)(=O)O2 | CC12CN(C1)CS(=O)(=O)O2 | true | CC1(C)CC2CC(C)(C2)C1 | O=S1(=O)CN2CC(C2)O1 | 163.198 | 34.8498 | -0.6218 | 4 | 0 | 19 | 46.61 |
COC1CC1S(=O)(=O)C#C | C#CS(=O)(=O)C1CC1OC | false | CCC1CC1C(C)(C)CC | C1CC1 | 160.194 | 36.9548 | -0.2208 | 3 | 0 | 18 | 43.37 |
CN1C=CC(=NN)S1(=O)=O | CN1C=CC(=NN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | N=C1C=CNS1(=O)=O | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CN(C)C1=C(SN=C1)C#C | C#Cc1sncc1N(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 152.222 | 44.376 | 1.1904 | 3 | 0 | 18 | 16.13 |
CC(=C)CN=C1NN=CS1 | C=C(C)CN=c1[nH]ncs1 | false | CC(C)CCC1CCCC1 | N=c1[nH]ncs1 | 155.226 | 41.7087 | 0.948 | 3 | 1 | 19 | 41.04 |
CN1C=C(C)SC1=NC=N | Cc1cn(C)c(=NC=N)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 155.226 | 42.3737 | 0.90279 | 3 | 1 | 19 | 41.14 |
CC1C(O)CC2=C1N=NS2 | CC1c2nnsc2CC1O | false | CC1CC2CCCC2C1C | C1Cc2nnsc2C1 | 156.21 | 38.0348 | 0.5586 | 4 | 1 | 18 | 46.01 |
COC(C)C1=NNC(=N)S1 | COC(C)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 159.214 | 37.7434 | 0.65807 | 4 | 2 | 19 | 61.76 |
NC1=C(OCC=C)SN=C1 | C=CCOc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 42.2184 | 1.2901 | 4 | 1 | 18 | 48.14 |
C1CC2N(C1)C1=CSC=C21 | c1scc2c1C1CCCN21 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1C1CCCN21 | 151.234 | 43.64 | 2.403 | 2 | 0 | 19 | 3.24 |
CC(C#C)C1=C(Cl)C=NS1 | C#CC(C)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 171.652 | 44.372 | 2.5332 | 2 | 0 | 16 | 12.89 |
CNC(C(C)N)S(N)(=O)=O | CNC(C(C)N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 167.234 | 39.6043 | -1.8324 | 4 | 3 | 23 | 98.21 | |
CNC1=CC2=CSC=C2N1 | CNc1cc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2[nH]1 | 152.222 | 45.7224 | 2.2711 | 2 | 2 | 18 | 27.82 |
CNC1(C)CS(=O)(=O)C1C | CNC1(C)CS(=O)(=O)C1C | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
CS(=O)(=O)C1CN1CC#C | C#CCN1CC1S(C)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CN1 | 159.21 | 39.0378 | -0.6941 | 3 | 0 | 19 | 37.15 |
CN1NCC(=O)CS1(=O)=O | CN1NCC(=O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CNNS(=O)(=O)C1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.48 |
CC(C)=NN1SC(=O)C=C1 | CC(C)=Nn1ccc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 156.21 | 42.76 | 1.1537 | 4 | 0 | 18 | 34.36 |
COC1(CC1C)S(C)(=O)=O | COC1(S(C)(=O)=O)CC1C | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 43.37 |
CC1CCS(=O)(=O)C(C)O1 | CC1CCS(=O)(=O)C(C)O1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCOC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
CCC(C)(O)S(=O)(=O)CC | CCC(C)(O)S(=O)(=O)CC | true | CCC(C)(C)C(C)(C)CC | 166.242 | 40.3756 | 0.5396 | 3 | 1 | 24 | 54.37 | |
CCN1CC1S(=O)(=O)NN | CCN1CC1S(=O)(=O)NN | true | CCC1CC1C(C)(C)CC | C1CN1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 75.2 |
O=CCS(=O)(=O)OCC#C | C#CCOS(=O)(=O)CC=O | false | CCCCC(C)(C)CCC | 162.166 | 34.6358 | -0.8351 | 4 | 0 | 16 | 60.44 | |
C=COC1CNS(=O)(=O)C1 | C=COC1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
O=C1C2OC1C1=CSC=C21 | O=C1C2OC1c1cscc12 | false | CC1C2CC1C1CCCC21 | O=C1C2OC1c1cscc12 | 152.174 | 35.893 | 1.4432 | 3 | 0 | 14 | 26.3 |
CC1=NSC2=C1OCCO2 | Cc1nsc2c1OCCO2 | false | CC1CCC2CCCCC12 | c1nsc2c1OCCO2 | 157.194 | 37.841 | 1.22272 | 4 | 0 | 17 | 31.35 |
C1CC=CC2=NSN=C2C1 | C1=Cc2nsnc2CCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2nsnc2CCC1 | 152.222 | 41.881 | 1.8876 | 3 | 0 | 18 | 25.78 |
OC1CC(C1)C1=CN=CS1 | OC1CC(c2cncs2)C1 | false | CC1CC(C2CCCC2)C1 | c1ncc(C2CCC2)s1 | 155.222 | 40.0958 | 1.3814 | 3 | 1 | 19 | 33.12 |
CNC1=C(N)C(N)=C(O)S1 | CNc1sc(O)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.214 | 44.3553 | 0.6598 | 5 | 4 | 19 | 84.3 |
C=C1C2(CC2)OCS1(=O)=O | C=C1C2(CC2)OCS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | C=C1C2(CC2)OCS1(=O)=O | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
O=S1(=O)C=CC2CCOC12 | O=S1(=O)C=CC2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2CCOC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
C=CCC1=NOS(=O)(=O)C1 | C=CCC1=NOS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=NO1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
NC1=C(SC(O)=C1Cl)C=C | C=Cc1sc(O)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 175.64 | 45.4972 | 2.3323 | 3 | 2 | 16 | 46.25 |
CC1C(C#C)N(O)S1(=O)=O | C#CC1C(C)S(=O)(=O)N1O | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 161.182 | 34.6283 | -0.5887 | 3 | 1 | 17 | 57.61 |
NC1C=NN2C1CS2(=O)=O | NC1C=NN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CC=NN21 | 161.186 | 35.8812 | -1.6729 | 4 | 1 | 17 | 75.76 |
NC1=CSC2=C1NCCC2 | Nc1csc2c1NCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCCN2 | 154.238 | 45.5421 | 1.6884 | 3 | 2 | 20 | 38.05 |
C=C1NS(=O)(=O)OCC=C1 | C=C1C=CCOS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | C=C1C=CCOS(=O)(=O)N1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
NN1C(CS1(=O)=O)C1CC1 | NN1C(C2CC2)CS1(=O)=O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CC2)N1 | 162.214 | 36.3252 | -0.7159 | 3 | 1 | 20 | 63.4 |
COC1=NSC=C1N1CC1 | COc1nscc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1N1CC1 | 156.21 | 40.879 | 0.9717 | 4 | 0 | 18 | 25.13 |
CC(C)C(N)C1=CSC=C1 | CC(C)C(N)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.0854 | 2.4039 | 2 | 1 | 23 | 26.02 |
ON=CC=CC1=CN=CS1 | ON=CC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.194 | 41.4265 | 1.6163 | 4 | 1 | 16 | 45.48 |
NN1C(=N)CC2=C1C=CS2 | N=C1Cc2sccc2N1N | false | CC1CC2CCCC2C1C | N=C1Cc2sccc2N1 | 153.21 | 42.4161 | 0.96157 | 3 | 2 | 17 | 53.11 |
NC1=NC2=C(NC(=O)C2)S1 | Nc1nc2c(s1)NC(=O)C2 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2ncsc2N1 | 155.182 | 38.8601 | 0.2199 | 4 | 2 | 15 | 68.01 |
CS(=O)(=O)CC1CC(O)C1 | CS(=O)(=O)CC1CC(O)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
CC=COC1=NSC(N)=C1 | CC=COc1cc(N)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
O=C1NC=C(CC2CO2)S1 | O=c1[nH]cc(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]cc(CC2CO2)s1 | 157.194 | 38.3837 | 0.3777 | 3 | 1 | 17 | 45.39 |
CC#CC1CS(=O)(=O)C1C | CC#CC1CS(=O)(=O)C1C | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
O=S1(=O)CC(C1)NCC#C | C#CCNC1CS(=O)(=O)C1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 159.21 | 39.2775 | -0.9938 | 3 | 1 | 19 | 46.17 |
CCC1(C)CC1NC(N)=S | CCC1(C)CC1NC(N)=S | true | CCC1(C)CC1CC(C)C | C1CC1 | 158.27 | 46.7241 | 1.0082 | 1 | 2 | 24 | 38.05 |
NC(CC=C)C1=CN=CS1 | C=CCC(N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
NN1C(C=C)C(O)S1(=O)=O | C=CC1C(O)S(=O)(=O)N1N | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 164.186 | 34.938 | -1.6215 | 4 | 2 | 18 | 83.63 |
CC1N(CS1(=O)=O)C=NO | CC1N(C=NO)CS1(=O)=O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CNC1 | 164.186 | 35.3663 | -0.5622 | 4 | 1 | 18 | 69.97 |
NC1=C2CCCNC2=CS1 | Nc1scc2c1CCCN2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCN2 | 154.238 | 45.5421 | 1.6884 | 3 | 2 | 20 | 38.05 |
CC1=NSC(C#C)=C1C#N | C#Cc1snc(C)c1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 148.19 | 39.501 | 1.3045 | 3 | 0 | 14 | 36.68 |
C=CS(=O)(=O)NC=CC#C | C#CC=CNS(=O)(=O)C=C | false | CCCCCC(C)(C)CC | 157.194 | 40.2255 | 0.1962 | 2 | 1 | 17 | 46.17 | |
OCCC1CCS(=O)(=O)O1 | O=S1(=O)CCC(CCO)O1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
CC1=C(SC=N1)C#CC#C | C#CC#Cc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 147.202 | 42.562 | 1.43622 | 2 | 0 | 15 | 12.89 |
CC(=C)C(C#C)S(O)(=O)=O | C#CC(C(=C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 160.194 | 38.9836 | 0.4521 | 2 | 1 | 18 | 54.37 | |
CN1CC(CO)N(N)C1=S | CN1CC(CO)N(N)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 161.23 | 42.1282 | -1.2467 | 3 | 2 | 21 | 52.73 |
CCN(O)C(=S)NN=CC | CC=NNC(=S)N(O)CC | false | CCCCC(C)C(C)CC | 161.23 | 44.0662 | 0.5777 | 3 | 2 | 21 | 47.86 | |
C1CC2C1N=C1SN=CN21 | C1=NSC2=NC3CCC3N12 | false | C1CC2CC3CCC3C2C1 | C1=NSC2=NC3CCC3N12 | 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
CC(=CC#C)C1=NN=CS1 | C#CC=C(C)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
NC1C(=C)NS(=O)(=O)C1=C | C=C1NS(=O)(=O)C(=C)C1N | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=C)S(=O)(=O)N1 | 160.198 | 38.3109 | -0.7259 | 3 | 2 | 18 | 72.19 |
CS(=O)(=O)C(=C)CCC=C | C=CCCC(=C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
NC(=S)NCCC1CC1O | NC(=S)NCCC1CC1O | true | CC(C)CCCC1CC1C | C1CC1 | 160.242 | 43.5189 | -0.4095 | 2 | 3 | 22 | 58.28 |
CCN=C1OC=CC(Cl)=C1 | CCN=c1cc(Cl)cco1 | false | CCCC1CCCC(C)C1 | N=c1cccco1 | 157.6 | 39.822 | 1.8536 | 2 | 0 | 18 | 25.5 |
CC(O)C=CC1=CSC=N1 | CC(O)C=Cc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.222 | 42.8288 | 1.5371 | 3 | 1 | 19 | 33.12 |
CCC1=C2C=CSC2=CO1 | CCc1occ2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cocc2s1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
CCC(N)C1=C(O)N=CS1 | CCC(N)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 158.226 | 40.9982 | 1.2585 | 4 | 2 | 20 | 59.14 |
CC1NS(=O)(=O)CC2OC12 | CC1NS(=O)(=O)CC2OC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)CC2OC2CN1 | 163.198 | 35.0455 | -0.9247 | 3 | 1 | 19 | 58.7 |
CC1C2N1NS(=O)(=O)C2=O | CC1C2C(=O)S(=O)(=O)NN12 | false | CC1C2CC(C)(C)C(C)C12 | O=C1C2CN2NS1(=O)=O | 162.17 | 32.1515 | -1.5663 | 4 | 1 | 16 | 66.25 |
CCNC(=O)NC(=S)NC | CCNC(=O)NC(=S)NC | true | CCCC(C)CC(C)CC | 161.23 | 43.8661 | -0.1902 | 2 | 3 | 21 | 53.16 | |
CC1C2CNS(=O)(=O)C1N2 | CC1C2CNS(=O)(=O)C1N2 | true | CC1C2CCC(C)(C)C1C2 | O=S1(=O)NCC2CC1N2 | 162.214 | 36.7982 | -1.1466 | 3 | 2 | 20 | 58.2 |
CNC1=C(N)SN=C1OC | CNc1c(OC)nsc1N | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.214 | 42.6251 | 0.7756 | 5 | 2 | 19 | 60.17 |
CNC(=S)NCC(C)C#C | C#CC(C)CNC(=S)NC | false | CCC(C)CCC(C)CC | 156.254 | 47.6574 | 0.3496 | 1 | 2 | 22 | 24.06 | |
CC=C(CCN)S(O)(=O)=O | CC=C(CCN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 165.214 | 38.977 | 0.1268 | 3 | 2 | 21 | 80.39 | |
N=CN1CS(=O)(=O)C1C=O | N=CN1CS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 162.17 | 34.2615 | -1.19363 | 4 | 1 | 16 | 78.3 |
CN1C=C(O)C2=C1SC=N2 | Cn1cc(O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | c1cc2ncsc2[nH]1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
N=C1CN(C2CC2)C(=S)N1 | N=C1CN(C2CC2)C(=S)N1 | true | CC1CC(C)C(C2CC2)C1 | N=C1CN(C2CC2)C(=S)N1 | 155.226 | 43.1884 | 0.31617 | 2 | 2 | 19 | 39.12 |
OC1=C(C#C)C(C=C)=CS1 | C#Cc1c(C=C)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.202 | 44.0098 | 2.078 | 2 | 1 | 16 | 20.23 |
OC1CC1(O)S(=O)(=O)C#C | C#CS(=O)(=O)C1(O)CC1O | false | CCC(C)(C)C1(C)CC1C | C1CC1 | 162.166 | 33.3264 | -1.5549 | 4 | 2 | 16 | 74.6 |
CC1C=C(C)C2=CSN=C12 | CC1=CC(C)c2nscc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2csnc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
COC1=C(C)S(=O)(=O)C=C1 | COC1=C(C)S(=O)(=O)C=C1 | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1=NSC(NCC#N)=N1 | Cc1nsc(NCC#N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 154.198 | 38.7487 | 0.782 | 5 | 1 | 16 | 61.6 |
CC1=CC2=C(N)SC=C2C1 | CC1=Cc2c(csc2N)C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cscc2C1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CC1(CCNC1)S(C)(=O)=O | CC1(S(C)(=O)=O)CCNC1 | false | CC(C)(C)C1(C)CCCC1 | C1CCNC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
OCC1=CN=C2SC=NN12 | OCc1cnc2scnn12 | false | CCC1CCC2CCCC12 | c1cn2ncsc2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CC1=C2C(=N)N=CC2=NS1 | Cc1snc2c1C(=N)N=C2 | false | CC1CCC2CCC(C)C12 | N=C1N=Cc2nscc21 | 151.194 | 41.2737 | 1.20939 | 3 | 1 | 15 | 49.1 |
C1C2NCC3=CSN=C3C12 | c1snc2c1CNC1CC21 | false | C1CC2CCC3CC3C2C1 | c1snc2c1CNC1CC21 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 24.92 |
C=NN1SC=C(C#N)C1=N | C=Nn1scc(C#N)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 152.182 | 37.8257 | 0.36445 | 5 | 1 | 14 | 64.93 |
ClC1=CN=CC(CC#N)=C1 | N#CCc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 152.584 | 38.564 | 1.80108 | 2 | 0 | 15 | 36.68 |
CC1NNC(=S)NC1C=C | C=CC1NC(=S)NNC1C | false | CCC1CC(C)CCC1C | S=C1NCCNN1 | 157.242 | 45.4521 | -0.0882 | 2 | 3 | 21 | 36.09 |
NS(=O)(=O)C1=NCCCN1 | NS(=O)(=O)C1=NCCCN1 | true | CC(C)(C)C1CCCCC1 | C1=NCCCN1 | 163.202 | 38.0289 | -1.3758 | 4 | 2 | 19 | 84.55 |
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