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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CC=CC(C#C)=C1Cl | C#Cc1cccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 171.026 | 44.397 | 2.9747 | 0 | 0 | 14 | 0 |
NCCOC1CNS1(=O)=O | NCCOC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 81.42 |
NC1=NC(O)=C(CC=C)S1 | C=CCc1sc(N)nc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 42.0922 | 1.1594 | 4 | 2 | 18 | 59.14 |
CN1CCC(C=O)S1(=O)=O | CN1CCC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
C=CN1N=CCNS1(=O)=O | C=CN1N=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCC=NN1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
NC1=NNC2=C1C(Cl)=CS2 | Nc1n[nH]c2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cn[nH]c2s1 | 173.628 | 43.3931 | 1.86 | 3 | 2 | 14 | 54.7 |
CC1N=C(N)COS1(=O)=O | CC1N=C(N)COS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CN=CCO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
CCC(=C)C1=C(Cl)C=NO1 | C=C(CC)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 157.6 | 40.838 | 2.7512 | 2 | 0 | 18 | 26.03 |
CC(C#N)C1=NC(O)=CS1 | CC(C#N)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.194 | 37.8068 | 1.47578 | 4 | 1 | 16 | 56.91 |
OCCC1NC(=S)N2CC12 | OCCC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.27 |
CC1=NC=C(NNC=O)S1 | Cc1ncc(NNC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 39.6734 | 0.52442 | 4 | 2 | 17 | 54.02 |
CN1C(C)=NC(=N)S1(=O)=O | CC1=NC(=N)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | N=C1N=CNS1(=O)=O | 161.186 | 37.5185 | -0.38523 | 3 | 1 | 17 | 73.59 |
CC12CC1C(=O)S(=O)(=O)C2 | CC12CC1C(=O)S(=O)(=O)C2 | true | CC1C2CC2(C)CC1(C)C | O=C1C2CC2CS1(=O)=O | 160.194 | 35.0078 | -0.0324 | 3 | 0 | 18 | 51.21 |
NCC#CCC1=CN=CS1 | NCC#CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 42.6484 | 0.6477 | 3 | 1 | 18 | 38.91 |
O=S1(=O)C=CC2=C1OC=N2 | O=S1(=O)C=Cc2ncoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2ncoc21 | 157.15 | 32.7228 | 0.4326 | 4 | 0 | 13 | 60.17 |
CCC(C=C)C1=CSC=C1 | C=CC(CC)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.262 | 47.548 | 3.4277 | 1 | 0 | 22 | 0 |
COCCCS(=O)(=O)CO | COCCCS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 168.214 | 37.3656 | -0.6125 | 4 | 1 | 22 | 63.6 | |
C=CS(=O)(=O)CC(=O)C=O | C=CS(=O)(=O)CC(=O)C=O | true | CCC(C)CC(C)(C)CC | 162.166 | 35.0548 | -0.6873 | 4 | 0 | 16 | 68.28 | |
CC1=C(C)C2=C(SN=C2)S1 | Cc1sc2sncc2c1C | false | CC1CC2CCCC2C1C | c1cc2cnsc2s1 | 169.274 | 46.971 | 2.97464 | 3 | 0 | 17 | 12.89 |
O=CN1CC1C1=NSN=C1 | O=CN1CC1c1cnsn1 | false | CCC1CC1C1CCCC1 | c1nsnc1C1CN1 | 155.182 | 35.42 | 0.0512 | 4 | 0 | 15 | 45.86 |
ClC1=CSC=C1C(=O)C=C | C=CC(=O)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 172.636 | 43.8565 | 2.7702 | 2 | 0 | 15 | 17.07 |
CC1(C)CC(N1)S(C)(=O)=O | CC1(C)CC(S(C)(=O)=O)N1 | false | CC1(C)CC(C(C)(C)C)C1 | C1CNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CCC1=NNS(=O)(=O)CO1 | CCC1=NNS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)COC=NN1 | 164.186 | 35.7335 | -0.383 | 4 | 1 | 18 | 67.76 |
CC1C2CC1C1=CSC=C21 | CC1C2CC1c1cscc12 | false | CC1C2CC1C1CCCC21 | c1scc2c1C1CC2C1 | 150.246 | 43.582 | 2.9687 | 1 | 0 | 20 | 0 |
CC1=C(OCC=C)N=NS1 | C=CCOc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 156.21 | 40.338 | 1.41132 | 4 | 0 | 18 | 35.01 |
NN1CC2=CCON2C1=S | NN1CC2=CCON2C1=S | true | CC1CC2CCCC2C1C | S=C1NCC2=CCON12 | 157.198 | 39.3654 | -0.4083 | 3 | 1 | 17 | 41.73 |
NN1C2CCC2NS1(=O)=O | NN1C2CCC2NS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)NC2CCC2N1 | 163.202 | 34.8919 | -1.4589 | 3 | 2 | 19 | 75.43 |
NCC1=CN2CCC2=C1Cl | NCc1cn2c(c1Cl)CC2 | false | CCC1CC2CCC2C1C | c1cc2n(c1)CC2 | 156.616 | 41.0374 | 1.1563 | 2 | 1 | 19 | 30.95 |
NCCC1=CC(Cl)=C(N)S1 | NCCc1cc(Cl)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 176.672 | 46.4998 | 1.4849 | 3 | 2 | 19 | 52.04 |
CN1CCCS(=O)(=O)N1C | CN1CCCS(=O)(=O)N1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCNN1 | 164.23 | 38.7968 | -0.5015 | 3 | 0 | 22 | 40.62 |
C=CC1NC(=S)NN2CC12 | C=CC1NC(=S)NN2CC12 | true | CCC1CC(C)CC2CC12 | S=C1NCC2CN2N1 | 155.226 | 43.3484 | -0.3821 | 2 | 2 | 19 | 27.07 |
CNCCC1=CNSC1=N | CNCCc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 157.242 | 42.1551 | 0.31757 | 3 | 3 | 21 | 51.67 |
CN(C)C1=CSC(N)=C1C | Cc1c(N(C)C)csc1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.254 | 47.7954 | 1.70472 | 3 | 1 | 22 | 29.26 |
CC1NC2CNC1S2(=O)=O | CC1NC2CNC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2CNC1CN2 | 162.214 | 37.0962 | -1.3517 | 4 | 2 | 20 | 58.2 |
C=C1CNS(=O)(=O)NC1=C | C=C1CNS(=O)(=O)NC1=C | true | CC1CCC(C)(C)CC1C | C=C1CNS(=O)(=O)NC1=C | 160.198 | 38.3382 | -0.5061 | 2 | 2 | 18 | 58.2 |
OCS(=O)(=O)C=COC=C | C=COC=CS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 164.182 | 36.4276 | -0.0177 | 4 | 1 | 18 | 63.6 | |
CC(=C)N1CC=CNC1=S | C=C(C)N1CC=CNC1=S | false | CC(C)C1CCCCC1C | S=C1NC=CCN1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
CC1=C(NCCO)SC=N1 | Cc1ncsc1NCCO | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 42.4265 | 0.85572 | 4 | 2 | 20 | 45.15 |
CC1=CCN2C1CS2(=O)=O | CC1=CCN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2C=CCN21 | 159.21 | 38.0378 | -0.0397 | 2 | 0 | 19 | 37.38 |
CNC1=CC(N)=CC=C1Cl | CNc1cc(N)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 156.616 | 45.4111 | 1.9639 | 2 | 2 | 19 | 38.05 |
CC1CN(CC1=O)C(N)=S | CC1CN(C(N)=S)CC1=O | false | CC(C)C1CC(C)C(C)C1 | O=C1CCNC1 | 158.226 | 42.5294 | -0.2492 | 2 | 1 | 20 | 46.33 |
CC=CC=CCS(N)(=O)=O | CC=CC=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.226 | 41.9282 | 0.4072 | 2 | 1 | 21 | 60.16 | |
OC1=C(N=CS1)C#CC=C | C=CC#Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 151.19 | 40.8538 | 1.3862 | 3 | 1 | 15 | 33.12 |
NC1(CC2=CSC=C12)C#C | C#CC1(N)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 149.218 | 42.7214 | 1.0914 | 2 | 1 | 17 | 26.02 |
S=C1NOCCN1C1CC1 | S=C1NOCCN1C1CC1 | true | CC1CCCCC1C1CC1 | S=C1NOCCN1C1CC1 | 158.226 | 41.4137 | 0.2705 | 2 | 1 | 20 | 24.5 |
ClC1=CNC2=C1ONC=C2 | Clc1c[nH]c2c1ONC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2[nH]ccc2ON1 | 156.572 | 38.6004 | 1.5358 | 2 | 2 | 15 | 37.05 |
CC1=C(CO)C(CO)=CS1 | Cc1scc(CO)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.222 | 40.9016 | 1.04112 | 3 | 2 | 20 | 40.46 |
C=CC=CCS(=O)(=O)C#N | C=CC=CCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
CC(CCN)C1=NSC=C1 | CC(CCN)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.2004 | 1.5954 | 3 | 1 | 22 | 38.91 |
CCN1N=C(SC1=N)C=O | CCn1nc(C=O)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 157.198 | 37.0202 | 0.25647 | 5 | 1 | 17 | 58.74 |
CCNCC1=CSC(C)=N1 | CCNCc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.254 | 44.2317 | 1.56102 | 3 | 1 | 22 | 24.92 |
ClC1=CNC(CCC#C)=C1 | C#CCCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 153.612 | 42.9567 | 2.2339 | 0 | 1 | 18 | 15.79 |
CC(=C)C1CC(O)S1(=O)=O | C=C(C)C1CC(O)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CCC(C)(C)C1=CN=NS1 | CCC(C)(C)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 156.254 | 43.226 | 2.2257 | 3 | 0 | 22 | 25.78 |
CC=CC1CNNC(=S)N1 | CC=CC1CNNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCNN1 | 157.242 | 45.4741 | -0.0866 | 2 | 3 | 21 | 36.09 |
C=CN1CC(=O)NS1(=O)=O | C=CN1CC(=O)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1CNS(=O)(=O)N1 | 162.17 | 33.9655 | -1.1935 | 3 | 1 | 16 | 66.48 |
CCC1=C(Cl)C(=O)N(C)S1 | CCc1sn(C)c(=O)c1Cl | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 177.656 | 43.948 | 1.6626 | 3 | 0 | 18 | 22 |
CN(C=CCCN)C(N)=S | CN(C=CCCN)C(N)=S | true | CCCCCC(C)C(C)C | 159.258 | 47.3598 | 0.0243 | 2 | 2 | 23 | 55.28 | |
CC1CC2=C(N1)C(N)=CS2 | CC1Cc2scc(N)c2N1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCN2 | 154.238 | 45.5201 | 1.6868 | 3 | 2 | 20 | 38.05 |
CC1CN(C)NC(=S)N1O | CC1CN(C)NC(=S)N1O | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCNN1 | 161.23 | 41.4512 | -0.199 | 3 | 2 | 21 | 38.74 |
CN1CC1C1=C(C)SN=N1 | Cc1snnc1C1CN1C | false | CC1CCCC1C1CC1C | c1snnc1C1CN1 | 155.226 | 40.017 | 0.83302 | 4 | 0 | 19 | 28.79 |
CON1C(C)=CCS1(=O)=O | CON1C(C)=CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
NC(C#C)C1=CC(Cl)=CO1 | C#CC(N)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 155.584 | 39.4794 | 1.566 | 2 | 1 | 16 | 39.16 |
CC=COS(=O)(=O)C(C)N | CC=COS(=O)(=O)C(C)N | true | CCCCC(C)(C)C(C)C | 165.214 | 38.4682 | 0.1711 | 4 | 1 | 21 | 69.39 | |
CC12OC=CC1NS2(=O)=O | CC12OC=CC1NS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)NC2C=COC21 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
NC1=CSC(=C1)C1CCN1 | Nc1csc(C2CCN2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCN2)c1 | 154.238 | 44.0921 | 1.3647 | 3 | 2 | 20 | 38.05 |
CNC1CN2CC2S1(=O)=O | CNC1CN2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCN2CC21 | 162.214 | 37.1285 | -1.398 | 4 | 1 | 20 | 49.18 |
COS(=O)(=O)C(C)=C(C)C | COS(=O)(=O)C(C)=C(C)C | true | CCC(C)(C)C(C)C(C)C | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 | |
CN1CC1C1=NSC(O)=C1 | CN1CC1c1cc(O)sn1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CN2)ns1 | 156.21 | 39.1498 | 0.8352 | 4 | 1 | 18 | 36.13 |
CNC(=S)N1OC=CC1=N | CNC(=S)n1occc1=N | false | CCC(C)C1CCCC1C | N=c1cco[nH]1 | 157.198 | 39.6084 | -0.08703 | 4 | 2 | 17 | 53.95 |
CC(=O)CC1=CSC(O)=C1 | CC(=O)Cc1csc(O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.3688 | 1.5852 | 3 | 1 | 18 | 37.3 |
O=CNS(=O)(=O)NC1CC1 | O=CNS(=O)(=O)NC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 164.186 | 34.2772 | -1.2708 | 3 | 2 | 18 | 75.27 |
NCC1(CN)CS(=O)(=O)O1 | NCC1(CN)CS(=O)(=O)O1 | true | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 166.202 | 35.7116 | -1.9974 | 5 | 2 | 20 | 95.41 |
CC1CN(C1)S(=O)(=O)C=O | CC1CN(S(=O)(=O)C=O)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 163.198 | 36.4073 | -0.5419 | 3 | 0 | 19 | 54.45 |
CC=CC1=C(CN)N=CS1 | CC=Cc1scnc1CN | false | CCCC1CCCC1CC | c1cscn1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
N=C1CC2CC2S(=O)(=O)N1 | N=C1CC2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | N=C1CC2CC2S(=O)(=O)N1 | 160.198 | 36.2942 | -0.32473 | 3 | 2 | 18 | 70.02 |
COS(=O)(=O)OC(C)C=C | C=CC(C)OS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 166.198 | 36.6728 | 0.4687 | 4 | 0 | 20 | 52.6 | |
OCC=CCC1=NN=CS1 | OCC=CCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 156.21 | 39.8388 | 0.6291 | 4 | 1 | 18 | 46.01 |
O=S1(=O)CN2CC2C11CO1 | O=S1(=O)CN2CC2C12CO2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)CN2CC2C12CO2 | 161.182 | 32.9638 | -1.217 | 4 | 0 | 17 | 49.68 |
CC=CS(=O)(=O)NCCN | CC=CS(=O)(=O)NCCN | true | CCCCC(C)(C)CCC | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
OCC1=C2OC=CC2=CS1 | OCc1scc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 154.19 | 40.0138 | 1.9866 | 3 | 1 | 16 | 33.37 |
CN=CNC1=NSC=C1C | CN=CNc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 44.8897 | 1.52152 | 3 | 1 | 19 | 37.28 |
O=C1CNS(=O)(=O)N2CC12 | O=C1CNS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=C1CNS(=O)(=O)N2CC12 | 162.17 | 32.4235 | -1.9123 | 3 | 1 | 16 | 66.25 |
O=C1CC2CC(O1)S2(=O)=O | O=C1CC2CC(O1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=C1CC2CC(O1)S2(=O)=O | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
NCC(=C)C1=CC(O)=CS1 | C=C(CN)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 44.0722 | 1.4256 | 3 | 2 | 19 | 46.25 |
CC(C)=C1C=COS1(=O)=O | CC(C)=C1C=COS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1C=COS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CC1CNC1CS(C)(=O)=O | CC1CNC1CS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 163.242 | 40.6655 | -0.3611 | 3 | 1 | 23 | 46.17 |
NC(=N)N1CC2=CSC=C12 | N=C(N)N1Cc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 153.21 | 42.4161 | 0.96157 | 2 | 2 | 17 | 53.11 |
NC1=CC=C(Cl)C(NO)=N1 | Nc1ccc(Cl)c(NO)n1 | false | CCC1CC(C)CCC1C | c1ccncc1 | 159.576 | 39.0686 | 1.1183 | 4 | 3 | 16 | 71.17 |
CNC1=C(N)SC(CO)=N1 | CNc1nc(CO)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 41.9959 | 0.2593 | 5 | 3 | 19 | 71.17 |
CC1=CS(=O)(=O)NC1CO | CC1=CS(=O)(=O)NC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CCC(=C)N(C=O)C(N)=S | C=C(CC)N(C=O)C(N)=S | false | CCC(C)C(CC)C(C)C | 158.226 | 44.1194 | 0.6121 | 2 | 1 | 20 | 46.33 | |
CCN=C1SC=CN1OC | CCN=c1sccn1OC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 158.226 | 40.917 | 0.5286 | 4 | 0 | 20 | 26.52 |
ClC1=C(CC2CC2)ON=C1 | Clc1cnoc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)on1 | 157.6 | 37.941 | 2.2805 | 2 | 0 | 18 | 26.03 |
CC(=O)CC1=CC(Cl)=CN1 | CC(=O)Cc1cc(Cl)c[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 40.1877 | 1.7996 | 1 | 1 | 18 | 32.86 |
CNS(=O)(=O)C=CC(C)N | CNS(=O)(=O)C=CC(C)N | true | CCC(C)(C)CCC(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
CC=C(C(N)=N)S(N)(=O)=O | CC=C(C(=N)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.202 | 38.7783 | -0.88533 | 3 | 3 | 19 | 110.03 | |
CS(=O)(=O)C1NCCC1=O | CS(=O)(=O)C1NCCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
OC12CC1C=COS2(=O)=O | O=S1(=O)OC=CC2CC21O | false | CC1(C)CCCC2CC21C | O=S1(=O)OC=CC2CC21 | 162.166 | 32.2016 | -0.4314 | 4 | 1 | 16 | 63.6 |
O=S1(=O)CC=C(N1)C1CN1 | O=S1(=O)CC=C(C2CN2)N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC=C(C2CN2)N1 | 160.198 | 36.7962 | -1.2249 | 3 | 2 | 18 | 68.11 |
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