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(NN)=CC1=CC=CS1 | CC(=Cc1cccs1)NN | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.238 | 45.2931 | 1.5722 | 3 | 2 | 20 | 38.05 |
CCC(CCO)S(O)(=O)=O | CCC(CCO)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 168.214 | 37.3304 | 0.0352 | 3 | 2 | 22 | 74.6 | |
O=CCOCC1=CSC=N1 | O=CCOCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.194 | 37.834 | 0.8586 | 4 | 0 | 17 | 39.19 |
CCN=C1SC(O)=CN1C | CCN=c1sc(O)cn1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 158.226 | 41.0588 | 0.7128 | 4 | 1 | 20 | 37.52 |
CCC1=NSC=C1C=NO | CCc1nscc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
CC1NS(=O)(=O)C(=C)C1N | C=C1C(N)C(C)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CCNS1(=O)=O | 162.214 | 38.6329 | -0.8511 | 3 | 2 | 20 | 72.19 |
CC(=CS(C)(=O)=O)C1CN1 | CC(=CS(C)(=O)=O)C1CN1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
COCC1=CC(Cl)=C(N)O1 | COCc1cc(Cl)c(N)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 161.588 | 38.8434 | 1.6616 | 3 | 1 | 18 | 48.39 |
CC1=C(SC=C1)N=CNN | Cc1ccsc1N=CNN | false | CCCCC1CCCC1C | c1ccsc1 | 155.226 | 44.5311 | 1.17962 | 3 | 2 | 19 | 50.41 |
CN(C=N)C1=CNC(=O)S1 | CN(C=N)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 42.1264 | 0.47967 | 3 | 2 | 17 | 59.95 |
NC1CC1CC1=NSC=N1 | NC1CC1Cc1ncsn1 | false | CC1CC1CC1CCCC1 | c1nc(CC2CC2)ns1 | 155.226 | 39.6954 | 0.4278 | 4 | 1 | 19 | 51.8 |
CCC1=NN2SC=CC2=N1 | CCc1nc2ccsn2n1 | false | CCC1CC2CCCC2C1 | c1nc2ccsn2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CN1CC2=C(SC=C2)C=N1 | CN1Cc2ccsc2C=N1 | false | CC1CCC2CCCC2C1 | C1=NNCc2ccsc21 | 152.222 | 43.38 | 1.5274 | 3 | 0 | 18 | 15.6 |
CC(C)CC(=C)S(C)(=O)=O | C=C(CC(C)C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 | |
COCCNC(=S)N(C)C | COCCNC(=S)N(C)C | true | CCCCCC(C)C(C)C | 162.258 | 46.1637 | 0.0689 | 2 | 1 | 24 | 24.5 | |
C=CC1=CC2NC2S1(=O)=O | C=CC1=CC2NC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2NC21 | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 56.08 |
CC1(C)CC2=CSC=C2O1 | CC1(C)Cc2cscc2O1 | false | CC1(C)CC2CCCC2C1 | c1scc2c1CCO2 | 154.234 | 42.73 | 2.4616 | 2 | 0 | 20 | 9.23 |
N=C1N2CC2CNS1(=O)=O | N=C1N2CC2CNS1(=O)=O | true | CC1C2CC2CCC1(C)C | N=C1N2CC2CNS1(=O)=O | 161.186 | 35.1432 | -1.46163 | 3 | 2 | 17 | 73.03 |
CNC1=C(Cl)C=C(CN)S1 | CNc1sc(CN)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 176.672 | 46.7671 | 1.9019 | 3 | 2 | 19 | 38.05 |
CNCCCS(=O)(=O)NN | CNCCCS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 167.234 | 39.6536 | -1.611 | 4 | 3 | 23 | 84.22 | |
CCCOCC1=CSC=C1 | CCCOCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.25 | 44.266 | 2.6747 | 2 | 0 | 22 | 9.23 |
CCC(=N)N(C)S(C)(=O)=O | CCC(=N)N(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.23 | 40.6245 | 0.26507 | 3 | 1 | 22 | 61.23 | |
CON=C1SC(N)=CN1C | CON=c1sc(N)cn1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 40.2744 | 0.1309 | 5 | 1 | 19 | 52.54 |
CCNC1=NSC(C)=C1N | CCNc1nsc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.242 | 45.4271 | 1.46552 | 4 | 2 | 21 | 50.94 |
NC(=S)NC1=CCNCC1 | NC(=S)NC1=CCNCC1 | true | CC(C)CC1CCCCC1 | C1=CCNCC1 | 157.242 | 45.4908 | -0.3032 | 2 | 3 | 21 | 50.08 |
O=S(=O)(C#N)C(C#C)C#N | C#CC(C#N)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 154.15 | 32.7668 | -0.59234 | 4 | 0 | 12 | 81.72 | |
NS(=O)(=O)C1OCC1C#C | C#CC1COC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1COC1 | 161.182 | 35.1702 | -1.1194 | 3 | 1 | 17 | 69.39 |
C=C1NC(=S)N(C=N)C1=O | C=C1NC(=S)N(C=N)C1=O | true | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=O | 155.182 | 40.5034 | -0.17613 | 3 | 2 | 15 | 56.19 |
CC(C)NC1=CSC=C1N | CC(C)Nc1cscc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.254 | 47.4901 | 2.1506 | 3 | 2 | 22 | 38.05 |
ClC1=C(ON=CC1=O)C#C | C#Cc1oncc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cconc1 | 155.54 | 35.718 | 0.6695 | 3 | 0 | 12 | 43.1 |
ClC1=CN=NC2=C1C=CC2 | Clc1cnnc2c1C=CC2 | false | CC1CCCC2CCCC12 | C1=Cc2ccnnc2C1 | 152.584 | 39.78 | 1.6993 | 2 | 0 | 15 | 25.78 |
COC(=C)N1SC(=N)N=C1 | C=C(OC)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 38.2977 | 0.49867 | 5 | 1 | 17 | 50.9 |
ON1C(=N)C2CC2S1(=O)=O | N=C1C2CC2S(=O)(=O)N1O | false | CC1C2CC2C(C)(C)C1C | N=C1NS(=O)(=O)C2CC12 | 162.17 | 32.167 | -0.61323 | 4 | 2 | 16 | 81.46 |
CCNS(=O)(=O)C1COC1 | CCNS(=O)(=O)C1COC1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 55.4 |
COC1=C(N=CS1)C(C)=C | C=C(C)c1ncsc1OC | false | CCC1CCCC1C(C)C | c1cscn1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
N=C1OC2=C(SN=C2)C=N1 | N=c1ncc2sncc2o1 | false | CC1CCC2CCCC2C1 | N=c1ncc2sncc2o1 | 153.166 | 35.5357 | 0.76377 | 5 | 1 | 13 | 62.77 |
CCC=CC=CS(N)(=O)=O | CCC=CC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 | |
CC(C)=CNC(=S)NN=C | C=NNC(=S)NC=C(C)C | false | CCCC(C)CCC(C)C | 157.242 | 47.8494 | 0.9898 | 2 | 2 | 21 | 36.42 | |
CCC1NCCNS1(=O)=O | CCC1NCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNCCN1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
NC1(COC1)C1=CSC=N1 | NC1(c2cscn2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2COC2)cs1 | 156.21 | 38.7984 | 0.3273 | 4 | 1 | 18 | 48.14 |
CC1=NC(=CS1)C(=C)C=O | C=C(C=O)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
O=S1(=O)OCC2CC1C=C2 | O=S1(=O)OCC2C=CC1C2 | false | CC1(C)CCC2CCC1C2 | O=S1(=O)OCC2C=CC1C2 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC1CC(C)S(=O)(=O)NN1 | CC1CC(C)S(=O)(=O)NN1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCNN1 | 164.23 | 38.7322 | -0.4089 | 3 | 2 | 22 | 58.2 |
C=CC1CS(=O)(=O)NC1=N | C=CC1CS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1CCS(=O)(=O)N1 | 160.198 | 38.3362 | -0.30113 | 3 | 2 | 18 | 70.02 |
CC(=C)C1=C(C)SC(=O)S1 | C=C(C)c1sc(=O)sc1C | false | CC1CC(C)C(C(C)C)C1 | O=c1sccs1 | 172.274 | 47.911 | 2.51132 | 3 | 0 | 18 | 17.07 |
CN1CCC(NC1=S)C#C | C#CC1CCN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCCN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.27 |
CNC1=CSC(CC#N)=C1 | CNc1csc(CC#N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.222 | 43.1827 | 1.85588 | 3 | 1 | 18 | 35.82 |
CONC(=S)NN=C(C)C | CONC(=S)NN=C(C)C | true | CCCC(C)CCC(C)C | 161.23 | 44.6614 | 0.4077 | 3 | 2 | 21 | 45.65 | |
CC1=CC(Cl)=C(Cl)C(Cl)=C1 | Cc1cc(Cl)c(Cl)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 195.476 | 46.209 | 3.95522 | 0 | 0 | 15 | 0 |
O=CC1COC2=C1C=NS2 | O=CC1COc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCO2 | 155.178 | 36.414 | 0.818 | 4 | 0 | 15 | 39.19 |
NNC=CC1=CSNC1=O | NNC=Cc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.198 | 41.2968 | -0.1296 | 4 | 3 | 17 | 70.91 |
CS(=O)(=O)NC=CC1CN1 | CS(=O)(=O)NC=CC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 162.214 | 38.9102 | -0.9789 | 3 | 2 | 20 | 68.11 |
CCCNS(=O)(=O)ON=C | C=NOS(=O)(=O)NCCC | false | CCCCC(C)(C)CCC | 166.202 | 37.8475 | -0.137 | 4 | 1 | 20 | 67.76 | |
NC1=C(SC=C1)C(O)C#C | C#CC(O)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.206 | 42.5242 | 0.9969 | 3 | 2 | 17 | 46.25 |
ClC1=CN=C(OC=C)N=C1 | C=COc1ncc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1cncnc1 | 156.572 | 37.867 | 1.6523 | 3 | 0 | 15 | 35.01 |
CCOS(=O)(=O)OC1CC1 | CCOS(=O)(=O)OC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 166.198 | 34.6528 | 0.4467 | 4 | 0 | 20 | 52.6 |
O=C1CN(C1)C1=CC=NS1 | O=C1CN(c2ccns2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CN(c2ccns2)C1 | 154.194 | 39.334 | 0.5322 | 4 | 0 | 16 | 33.2 |
CC(=C)C(N)C1=NSC=N1 | C=C(C)C(N)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
CC(=C)S(=O)(=O)NCC=O | C=C(C)S(=O)(=O)NCC=O | false | CCCCC(C)(C)C(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
NS(=O)(=O)NCC=CC#C | C#CC=CCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 160.198 | 39.0829 | -1.0311 | 2 | 2 | 18 | 72.19 | |
CCC1(C)C2NC(=S)NC12 | CCC1(C)C2NC(=S)NC21 | false | CCC1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
CS(=O)(=O)CC1(CN1)C#N | CS(=O)(=O)CC1(C#N)CN1 | false | CCC1(CC(C)(C)C)CC1 | C1CN1 | 160.198 | 36.0575 | -1.10342 | 4 | 1 | 18 | 79.87 |
N=CN1CC1C1=CSN=C1 | N=CN1CC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CN1 | 153.21 | 40.3447 | 1.10687 | 3 | 1 | 17 | 39.75 |
CC1=CC(=O)C(=C)S1(=O)=O | C=C1C(=O)C=C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C(=O)C=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
COC(=C)CS(=O)(=O)C#N | C=C(CS(=O)(=O)C#N)OC | false | CCC(C)CC(C)(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CCCC(C)=CNC(N)=S | CCCC(C)=CNC(N)=S | true | CCCC(C)CCC(C)C | 158.27 | 48.5861 | 1.5235 | 1 | 2 | 24 | 38.05 | |
CNC1=C2C(O)CC2=CS1 | CNc1scc2c1C(O)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 155.222 | 42.5295 | 1.3793 | 3 | 2 | 19 | 32.26 |
C=CNC(=S)N1NCC=C1 | C=CNC(=S)N1C=CCN1 | false | CCCC(C)C1CCCC1 | C1=CNNC1 | 155.226 | 44.9124 | 0.3383 | 2 | 2 | 19 | 27.3 |
CN1C(C=O)C2=NSN=C12 | CN1c2nsnc2C1C=O | false | CCC1C(C)C2CCCC12 | C1Nc2nsnc21 | 155.182 | 37.117 | 0.2279 | 5 | 0 | 15 | 46.09 |
CC(NC(=S)N(C)O)C#C | C#CC(C)NC(=S)N(C)O | false | CCC(C)CC(C)C(C)C | 158.226 | 43.5782 | 0.2036 | 2 | 2 | 20 | 35.5 | |
NC1=C(N)C2=CSC=C2O1 | Nc1oc2cscc2c1N | false | CC1CC2CCCC2C1C | c1cc2cscc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
CC1NC11CONS1(=O)=O | CC1NC12CONS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NOCC12CN2 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 77.34 |
CS(=O)(=O)C(CCO)C=C | C=CC(CCO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 | |
NCC1NC(=S)NCC1=C | C=C1CNC(=S)NC1CN | false | CCC1CC(C)CCC1C | C=C1CNC(=S)NC1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
CN1C=CC2=C1SC(=O)N2 | Cn1ccc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cc[nH]c2s1 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CNC=C1OC=NS1(=O)=O | CNC=C1OC=NS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1OC=NS1(=O)=O | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
NC1=C(Cl)C2=C(N1)SN=C2 | Nc1[nH]c2sncc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2cnsc2[nH]1 | 173.628 | 43.3931 | 1.86 | 3 | 2 | 14 | 54.7 |
N#CC1=CSC2=C1CCN2 | N#Cc1csc2c1CCN2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 150.206 | 41.2277 | 1.58778 | 3 | 1 | 16 | 35.82 |
CNC1CNS(=O)(=O)C1C | CNC1CNS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 58.2 |
NCC1=CNC(=O)C=C1Cl | NCc1c[nH]c(=O)cc1Cl | false | CCC1CCC(C)CC1C | O=c1cccc[nH]1 | 158.588 | 39.9641 | 0.487 | 2 | 2 | 17 | 58.88 |
COC1=NC(C)=C(CN)S1 | COc1nc(C)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 41.2944 | 0.91882 | 4 | 1 | 20 | 48.14 |
NC1=C(C#N)C(C=C)=CS1 | C=Cc1csc(N)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.206 | 43.5374 | 1.84498 | 3 | 1 | 16 | 49.81 |
C#CC1=CSN2N=CN=C12 | C#Cc1csn2ncnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsn2n1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
CC1C2NS(=O)(=O)CC12N | CC1C2NS(=O)(=O)CC12N | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CC2N1 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CC1=CCC2=CSN=C2C1 | CC1=CCc2csnc2C1 | false | CC1CCC2CCCC2C1 | C1=CCc2nscc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
CCN1CC1CS(N)(=O)=O | CCN1CC1CS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.17 |
CCN1N=CON(C)C1=S | CCN1N=CON(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NN=CON1 | 159.214 | 42.318 | 0.4135 | 3 | 0 | 19 | 28.07 |
CCNCCC1=CC=CS1 | CCNCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.266 | 46.5667 | 1.9001 | 2 | 1 | 23 | 12.03 |
CCC(C)OC1=NSN=C1 | CCC(C)Oc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 158.226 | 40.29 | 1.7154 | 4 | 0 | 20 | 35.01 |
CC1=C2OC=CC2=C(O)S1 | Cc1sc(O)c2ccoc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
CNS(=O)(=O)C1CC=CC1 | CNS(=O)(=O)C1CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
C=CC(=C)S(=O)(=O)ON=C | C=CC(=C)S(=O)(=O)ON=C | true | CCCC(C)(C)C(C)CC | 161.182 | 38.8908 | 0.6481 | 4 | 0 | 17 | 55.73 | |
O=CN1CCCNC(=S)N1 | O=CN1CCCNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCCNN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
N#CC1=CSN=C1C1CO1 | N#Cc1csnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)ns1 | 152.178 | 35.522 | 1.08608 | 4 | 0 | 14 | 49.21 |
CN(C)C1=NSN=C1C=O | CN(C)c1nsnc1C=O | false | CCC1CCCC1C(C)C | c1cnsn1 | 157.198 | 39.6235 | 0.4166 | 5 | 0 | 17 | 46.09 |
CCCON(C)C(=S)NN | CCCON(C)C(=S)NN | true | CCCCC(C)C(C)CC | 163.246 | 43.9271 | 0.008 | 3 | 2 | 23 | 50.52 | |
NCC=CCC1=NSC=C1 | NCC=CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.238 | 44.0124 | 1.2005 | 3 | 1 | 20 | 38.91 |
CNC1=NCS(=O)(=O)N1C | CNC1=NCS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CN=CN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
CCS(=O)(=O)C(C)=CC=O | CCS(=O)(=O)C(C)=CC=O | true | CCCC(C)C(C)(C)CC | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CNS(=O)(=O)C(N)CCN | CNS(=O)(=O)C(N)CCN | true | CCCC(C)C(C)(C)CC | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 |
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