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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)C(=O)NNS1(=O)=O | CC1(C)C(=O)NNS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1CS(=O)(=O)NN1 | 164.186 | 34.2772 | -1.2708 | 3 | 2 | 18 | 75.27 |
CS(=O)(=O)C(=C)OCCO | C=C(OCCO)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 |
|
CC(O)COS(=O)(=O)C=C | C=CS(=O)(=O)OCC(C)O | false | CCC(C)(C)CCC(C)C | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 |
|
CNCCC1=CSC=C1C | CNCCc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 155.266 | 46.6867 | 1.81842 | 2 | 1 | 23 | 12.03 |
NCC=CC1=NC(N)=CS1 | NCC=Cc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 44.6148 | 0.6972 | 4 | 2 | 19 | 64.93 |
CC1=C(COC=O)C=NS1 | Cc1sncc1COC=O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 37.704 | 1.12452 | 4 | 0 | 17 | 39.19 |
CS(=O)(=O)N(CCN)C=O | CS(=O)(=O)N(C=O)CCN | false | CCCC(CC)C(C)(C)C | 166.202 | 36.6682 | -1.6369 | 4 | 1 | 20 | 80.47 |
|
COC1=C(C)C(=CS1)C#C | C#Cc1csc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 152.218 | 43.543 | 2.04642 | 2 | 0 | 18 | 9.23 |
CCN1C=C(SC1=N)C=C | C=Cc1cn(CC)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.238 | 43.9287 | 1.69197 | 3 | 1 | 20 | 28.78 |
CCCCCC1=CSN=N1 | CCCCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.254 | 43.138 | 2.2708 | 3 | 0 | 22 | 25.78 |
CCN(C(N)=O)S(C)(=O)=O | CCN(C(N)=O)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.202 | 36.8072 | -0.6534 | 3 | 1 | 20 | 80.47 |
|
CNCC#CS(=O)(=O)NC | CNCC#CS(=O)(=O)NC | true | CCCCCC(C)(C)CC | 162.214 | 39.6822 | -1.2841 | 3 | 2 | 20 | 58.2 |
|
CC1=NN2C=COC2=C1Cl | Cc1nn2ccoc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2occn2n1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
CC1C(CCS1(=O)=O)=NO | CC1C(=NO)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | N=C1CCS(=O)(=O)C1 | 163.198 | 37.0873 | 0.0236 | 4 | 1 | 19 | 66.73 |
CCC1=CC(CN)=C(O)S1 | CCc1cc(CN)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 43.2532 | 1.4748 | 3 | 2 | 21 | 46.25 |
CC(O)(C=C)C1=CC=CS1 | C=CC(C)(O)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 154.234 | 44.0868 | 2.1416 | 2 | 1 | 20 | 20.23 |
CC1(CO)NC(=S)NC1=C | C=C1NC(=S)NC1(C)CO | false | CCC1(C)CC(C)CC1C | C=C1CNC(=S)N1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
CCC(=NN)C1=NSC=C1 | CCC(=NN)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.226 | 43.1294 | 1.2159 | 4 | 1 | 19 | 51.27 |
CNC1=NC2=C(O1)C=CS2 | CNc1nc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CCC#CC1=C(Cl)C=NS1 | CCC#Cc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 171.652 | 44.293 | 2.558 | 2 | 0 | 16 | 12.89 |
C=C1C=NC2=C1SC(=N)N2 | C=C1C=Nc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2[nH]c(=N)sc21 | 151.194 | 41.7104 | 1.28477 | 3 | 2 | 15 | 52 |
NC1=C(N)C(=NS1)[N+]([O-])=O | Nc1snc([N+](=O)[O-])c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 160.158 | 37.5932 | 0.2157 | 6 | 2 | 14 | 108.07 |
CC1CC(=O)NN1C(N)=S | CC1CC(=O)NN1C(N)=S | true | CC1CC(C)C(C(C)C)C1 | O=C1CCNN1 | 159.214 | 40.8461 | -0.6446 | 2 | 2 | 19 | 58.36 |
CC(CS(C)(=O)=O)C=NO | CC(C=NO)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 165.214 | 39.1533 | 0.1271 | 4 | 1 | 21 | 66.73 |
|
COCS(=O)(=O)C1(C)CO1 | COCS(=O)(=O)C1(C)CO1 | true | CCCC(C)(C)C1(C)CC1 | C1CO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 55.9 |
COC1=C(SC=N1)C1CO1 | COc1ncsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CO2)s1 | 157.194 | 37.359 | 1.223 | 4 | 0 | 17 | 34.65 |
NC1=C(O)C(=CS1)C1CO1 | Nc1scc(C2CO2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)cs1 | 157.194 | 39.0892 | 1.1072 | 4 | 2 | 17 | 58.78 |
CC1=CSC2=C1CC=CO2 | Cc1csc2c1CC=CO2 | false | CC1CCC2CCCCC12 | C1=COc2sccc2C1 | 152.218 | 42.528 | 2.50512 | 2 | 0 | 18 | 9.23 |
NCC#CC1=NOC=C1Cl | NCC#Cc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 156.572 | 37.4454 | 0.6382 | 3 | 1 | 15 | 52.05 |
CC(O)(C=C)C1=NN=NS1 | C=CC(C)(O)c1nnns1 | false | CCC(C)(C)C1CCCC1 | c1nnns1 | 157.198 | 37.4718 | 0.3266 | 5 | 1 | 17 | 58.9 |
O=C1CC2N1NCS2(=O)=O | O=C1CC2N1NCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2N1NCS2(=O)=O | 162.17 | 32.1735 | -1.5647 | 4 | 1 | 16 | 66.48 |
CCCCCS(=O)(=O)NN | CCCCCS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 166.246 | 40.6349 | -0.0303 | 3 | 2 | 24 | 72.19 |
|
COC1=NC(NC=N)=CS1 | COc1nc(NC=N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 41.0724 | 1.17067 | 4 | 2 | 17 | 58 |
ClC1=CSC=C1CN1CC1 | Clc1cscc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CN2CC2)cs1 | 173.668 | 44.606 | 2.2171 | 2 | 0 | 18 | 3.01 |
CC1CC(CO1)NC(N)=S | CC1CC(NC(N)=S)CO1 | false | CC(C)CC1CCC(C)C1 | C1CCOC1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 47.28 |
CC(C)C=CN(O)C(N)=S | CC(C)C=CN(O)C(N)=S | true | CC(C)CCC(C)C(C)C | 160.242 | 44.3889 | 1.0909 | 2 | 2 | 22 | 49.49 |
|
CC1=C2CCC(=O)C2=CS1 | Cc1scc2c1CCC2=O | false | CC1CCC2C(C)CCC12 | O=C1CCc2cscc21 | 152.218 | 41.7075 | 2.18542 | 2 | 0 | 18 | 17.07 |
CCC1=NC=C(CC#C)S1 | C#CCc1cnc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 44.029 | 1.8812 | 2 | 0 | 19 | 12.89 |
CC(C)C(=O)C1=NN=CS1 | CC(C)C(=O)c1nncs1 | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 156.21 | 39.0775 | 1.3768 | 4 | 0 | 18 | 42.85 |
CC1=C(Cl)C(=CO1)C1CN1 | Cc1occ(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)co1 | 157.6 | 39.1987 | 1.88572 | 2 | 1 | 18 | 35.08 |
CC1=CC(CO)=C(CN)S1 | Cc1cc(CO)c(CN)s1 | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 42.8702 | 1.00752 | 3 | 2 | 21 | 46.25 |
C=C(OC=O)C1=CSN=C1 | C=C(OC=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
O=CC1=C2C=CCC2=NS1 | O=Cc1snc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 151.19 | 40.2395 | 1.5249 | 3 | 0 | 15 | 29.96 |
CON1SN=C(C#C)C1=N | C#Cc1nsn(OC)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 155.182 | 36.3977 | -0.53623 | 5 | 1 | 15 | 50.9 |
ClC1=CN=CC2=C1NC2=O | O=C1Nc2c(Cl)cncc21 | false | CC1CC2C(C)CCCC12 | O=C1Nc2ccncc21 | 154.556 | 37.2002 | 1.3007 | 2 | 1 | 13 | 41.99 |
CCS(=O)(=O)N1CC(=O)C1 | CCS(=O)(=O)N1CC(=O)C1 | true | CCC(C)(C)C1CC(C)C1 | O=C1CNC1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.45 |
CCNCC1=CNSC1=O | CCNCc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 158.226 | 42.3204 | 0.5459 | 3 | 2 | 20 | 44.89 |
COC(C)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)OC | false | CCCC(C)(C)C(C)CC | 162.21 | 39.0908 | 0.0268 | 3 | 0 | 20 | 43.37 |
|
CC=C1CC(C)NC(=S)N1 | CC=C1CC(C)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | C=C1CCNC(=S)N1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
N=C1NC2=C(CCCC2)S1 | N=c1[nH]c2c(s1)CCCC2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)CCCC2 | 154.238 | 41.1664 | 1.43447 | 2 | 2 | 20 | 39.64 |
CCN(C)N=CS(N)(=O)=O | CCN(C)N=CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 39.9032 | -0.8301 | 4 | 1 | 21 | 75.76 |
|
CCC=COS(=O)(=O)OC | CCC=COS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 166.198 | 36.4448 | 0.8179 | 4 | 0 | 20 | 52.6 |
|
OC1=CC=C2OCC1=C2Cl | Oc1ccc2c(Cl)c1CO2 | false | CC1CCC2CCC1C2C | c1cc2cc(c1)OC2 | 156.568 | 37.4488 | 1.938 | 2 | 1 | 15 | 29.46 |
CC1=C(O)C(Cl)=CC(=N)O1 | Cc1oc(=N)cc(Cl)c1O | false | CC1CC(C)C(C)C(C)C1 | N=c1cccco1 | 159.572 | 35.9745 | 1.42649 | 3 | 2 | 16 | 57.22 |
CCC(C)(C)C1=NC=CS1 | CCC(C)(C)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 155.266 | 45.431 | 2.8307 | 2 | 0 | 23 | 12.89 |
CC1=NSC2=C1C(O)=CS2 | Cc1nsc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnsc2s1 | 171.246 | 43.8988 | 2.37182 | 4 | 1 | 15 | 33.12 |
NCC(O)C1=CNSC1=N | N=c1s[nH]cc1C(O)CN | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 159.214 | 38.5386 | -0.45223 | 4 | 4 | 19 | 85.89 |
S=C1NCC=CCC=CN1 | S=C1NC=CCC=CCN1 | false | CC1CCCCCCCC1 | S=C1NC=CCC=CCN1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
CCC1NC(=S)NC11CC1 | CCC1NC(=S)NC12CC2 | false | CCC1CC(C)CC12CC2 | S=C1NCC2(CC2)N1 | 156.254 | 44.9134 | 0.7753 | 1 | 2 | 22 | 24.06 |
OS(=O)(=O)C(=CC=O)C#C | C#CC(=CC=O)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 160.15 | 34.5286 | -0.4098 | 3 | 1 | 14 | 71.44 |
|
CC1=CC=C(CCCN)S1 | Cc1ccc(CCCN)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.4314 | 1.94782 | 2 | 1 | 23 | 26.02 |
C1C2CC3=NSC=C3C1O2 | c1snc2c1C1CC(C2)O1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1C1CC(C2)O1 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 22.12 |
C=CC1=CNC(=S)NN=C1 | C=CC1=CNC(=S)NN=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=NN1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
CC=CC1=C(C)SC=C1N | CC=Cc1c(N)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
COC(C=C)S(=O)(=O)C=O | C=CC(OC)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 164.182 | 36.6643 | -0.2501 | 4 | 0 | 18 | 60.44 |
|
CCCN(C=N)C(=S)NC | CCCN(C=N)C(=S)NC | true | CCCC(CC)C(C)CC | 159.258 | 47.4384 | 0.80977 | 2 | 2 | 23 | 39.12 |
|
CNC(C=C)C1=CSC=C1 | C=CC(NC)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 153.25 | 46.3167 | 2.1946 | 2 | 1 | 21 | 12.03 |
OCC#CC1=C(O)SN=C1 | OCC#Cc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.178 | 37.7426 | 0.1925 | 4 | 2 | 15 | 53.35 |
CC#CC#CC1=NC=NS1 | CC#CC#Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 148.19 | 40.237 | 0.9129 | 3 | 0 | 14 | 25.78 |
CCOC1=CSC(=C1)C#C | C#Cc1cc(OCC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 43.423 | 2.1281 | 2 | 0 | 18 | 9.23 |
NC(=S)NN=CC1COC1 | NC(=S)NN=CC1COC1 | true | CC(C)CCCC1CCC1 | C1COC1 | 159.214 | 42.7221 | -0.5482 | 3 | 2 | 19 | 59.64 |
CNC=CS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C=CNC | false | CCCCC(C)(C)C(C)C | 161.226 | 41.9335 | 0.6254 | 3 | 1 | 21 | 46.17 |
|
C1C2CNC3=CSN=C3N12 | c1snc2c1NCC1CN21 | false | C1CC2CCC3CC3C2C1 | c1snc2c1NCC1CN21 | 153.21 | 41.7377 | 0.7572 | 4 | 1 | 17 | 27.93 |
NC1C=CC=CNS1(=O)=O | NC1C=CC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CC=CN1 | 160.198 | 38.3109 | -0.7259 | 3 | 2 | 18 | 72.19 |
CNC1=CC2=CSC=C2O1 | CNc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 153.206 | 43.6377 | 2.536 | 3 | 1 | 17 | 25.17 |
CC=C1C=COCS1(=O)=O | CC=C1C=COCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=COCS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
COCC(C)(C)NC(N)=S | COCC(C)(C)NC(N)=S | true | CCCC(C)(C)CC(C)C | 162.258 | 45.8761 | 0.2446 | 2 | 2 | 24 | 47.28 |
|
OCCN1NC=C(Cl)C1=N | N=c1c(Cl)c[nH]n1CCO | false | CCCC1CCC(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.7332 | -0.05863 | 3 | 3 | 18 | 64.8 |
CN(C)C=NNS(C)(=O)=O | CN(C)C=NNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.218 | 40.1585 | -0.9595 | 3 | 1 | 21 | 61.77 |
|
OC1=C(CC#C)NC(=O)S1 | C#CCc1[nH]c(=O)sc1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.178 | 39.1415 | 0.3177 | 3 | 2 | 15 | 53.09 |
CC1CS(=O)(=O)N(C)C1C | CC1CS(=O)(=O)N(C)C1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 163.242 | 40.1758 | 0.2862 | 2 | 0 | 23 | 37.38 |
NC1=CSC(CC=NO)=N1 | Nc1csc(CC=NO)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 40.5089 | 0.7278 | 5 | 2 | 17 | 71.5 |
CNCS(=O)(=O)C=CCO | CNCS(=O)(=O)C=CCO | true | CCCCC(C)(C)CCC | 165.214 | 39.0723 | -0.9159 | 4 | 2 | 21 | 66.4 |
|
CC1=C(CC=NO)N=CS1 | Cc1scnc1CC=NO | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 40.8335 | 1.45402 | 4 | 1 | 18 | 45.48 |
CNC1=CSC=C1NC=O | CNc1cscc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 43.5524 | 1.3581 | 3 | 2 | 18 | 41.13 |
NCC1=CC(CO)=C(O)S1 | NCc1cc(CO)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 159.21 | 39.798 | 0.4047 | 4 | 3 | 19 | 66.48 |
O=S1(=O)CC2=NN=CC2O1 | O=S1(=O)CC2=NN=CC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=NN=CC2O1 | 160.154 | 34.5868 | -0.8446 | 5 | 0 | 14 | 68.09 |
O=S1(=O)CC2NC2C1C#N | N#CC1C2NC2CS1(=O)=O | false | CCC1C2CC2CC1(C)C | O=S1(=O)CC2NC2C1 | 158.182 | 33.8995 | -1.35262 | 4 | 1 | 16 | 79.87 |
CC1C=CCNN1C(N)=S | CC1C=CCNN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CCNNC1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.29 |
COC=C1CCCS1(=O)=O | COC=C1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CCCS1(=O)=O | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CC=NNC1=NSC(O)=C1 | CC=NNc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.198 | 41.5675 | 1.2663 | 5 | 2 | 17 | 57.51 |
CC1=NC2=C(S1)N=C(C)S2 | Cc1nc2sc(C)nc2s1 | false | CC1CC2CC(C)CC2C1 | c1nc2scnc2s1 | 170.262 | 44.766 | 2.36964 | 4 | 0 | 16 | 25.78 |
CN=C1C=CSN1CCO | CN=c1ccsn1CCO | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 158.226 | 40.8818 | 0.0724 | 4 | 1 | 20 | 37.52 |
CON=CC1=NC=C(C)S1 | CON=Cc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.454 | 1.43182 | 4 | 0 | 18 | 34.48 |
CNC1=CSC=C1C(N)=O | CNc1cscc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.21 | 42.3836 | 0.8887 | 3 | 2 | 18 | 55.12 |
COC1=CC=C(Cl)C=C1Cl | COc1ccc(Cl)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 177.03 | 43.014 | 3.002 | 1 | 0 | 16 | 9.23 |
CCCS(=O)(=O)OCC=O | CCCS(=O)(=O)OCC=O | true | CCCCC(C)(C)CCC | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 |
|
CC(C)C#CS(=O)(=O)NO | CC(C)C#CS(=O)(=O)NO | true | CCC(C)(C)CCC(C)C | 163.198 | 36.456 | -0.0881 | 3 | 2 | 19 | 66.4 |
|
COC1=CSC(CC=C)=N1 | C=CCc1nc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.567 | 1.8802 | 3 | 0 | 19 | 22.12 |
C=C1OS(=O)(=O)C2CC1C2 | C=C1OS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | C=C1OS(=O)(=O)C2CC1C2 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
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