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(C)C1OS(=O)(=O)C1O | CC(C)C1OS(=O)(=O)C1O | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCO1 | 166.198 | 34.6376 | -0.3106 | 4 | 1 | 20 | 63.6 |
CC1=C2C=CC(N)C2=CS1 | Cc1scc2c1C=CC2N | false | CC1CCC2C(C)CCC12 | C1=Cc2cscc2C1 | 151.234 | 45.0184 | 2.08312 | 2 | 1 | 19 | 26.02 |
CC1(C)N=CNNS1(=O)=O | CC1(C)N=CNNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CN=CNN1 | 163.202 | 37.7622 | -0.8116 | 4 | 2 | 19 | 70.56 |
CC(=C)C(=O)NS(C)(=O)=O | C=C(C)C(=O)NS(C)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 |
|
O=CC1=CSN2CCN=C12 | O=CC1=CSN2CCN=C12 | true | CCC1CCC2CCCC12 | C1=CC2=NCCN2S1 | 154.194 | 40.746 | 0.4451 | 4 | 0 | 16 | 32.67 |
NC1=NC2=C(NC=C2Cl)S1 | Nc1nc2c(Cl)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 173.628 | 43.3931 | 1.86 | 3 | 2 | 14 | 54.7 |
CNC(=S)N1CCC(C)C1 | CNC(=S)N1CCC(C)C1 | true | CCC(C)C1CCC(C)C1 | C1CCNC1 | 158.27 | 47.0117 | 0.8325 | 1 | 1 | 24 | 15.27 |
ON1CCNCCNC1=S | ON1CCNCCNC1=S | true | CC1CCCCCCC1C | S=C1NCCNCCN1 | 161.23 | 41.9629 | -0.8447 | 3 | 3 | 21 | 47.53 |
CC1COCC2=C1N=NS2 | CC1COCc2snnc21 | false | CC1CCCC2CCCC12 | C1Cc2nnsc2CO1 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 35.01 |
O=C1CC2NNC(=S)NC12 | O=C1CC2NNC(=S)NC12 | true | CC1CCC2CC(C)C2C1 | O=C1CC2NNC(=S)NC12 | 157.198 | 39.2051 | -1.3213 | 3 | 3 | 17 | 53.16 |
CON1C(=S)NC=CC1=C | C=C1C=CNC(=S)N1OC | false | CCC1C(C)CCCC1C | C=C1C=CNC(=S)N1 | 156.21 | 42.8617 | 0.7653 | 2 | 1 | 18 | 24.5 |
CCOC1=C(C)SC=C1C | CCOc1c(C)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.25 | 44.962 | 2.76364 | 2 | 0 | 22 | 9.23 |
CS(=O)(=O)C(O)C(=C)C#N | C=C(C#N)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.182 | 35.6036 | -0.57082 | 4 | 1 | 17 | 78.16 |
|
NCC1OCC2=NSN=C12 | NCC1OCc2nsnc21 | false | CCC1CCC2CCCC12 | C1OCc2nsnc21 | 157.198 | 36.4934 | 0.0681 | 5 | 1 | 17 | 61.03 |
CC1(C)C(=O)CNS1(=O)=O | CC1(C)C(=O)CNS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1CNS(=O)(=O)C1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CC1COS(=O)(=O)C1(C)O | CC1COS(=O)(=O)C1(C)O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCO1 | 166.198 | 34.6596 | -0.309 | 4 | 1 | 20 | 63.6 |
CN(C)C1=NC(C)=C(C)S1 | Cc1nc(N(C)C)sc1C | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 156.254 | 45.915 | 1.82594 | 3 | 0 | 22 | 16.13 |
CC1=C(NCCO)N=NS1 | Cc1snnc1NCCO | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 40.2215 | 0.25072 | 5 | 2 | 19 | 58.04 |
C=CC#CS(=O)(=O)CC#N | C=CC#CS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 |
|
CC1(O)CNC=CS1(=O)=O | CC1(O)CNC=CS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)C=CNCC1 | 163.198 | 36.6863 | -0.8159 | 4 | 2 | 19 | 66.4 |
O=CN=C1NC(=NS1)C#C | C#Cc1nsc(=NC=O)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]cns1 | 153.166 | 36.0267 | -0.4904 | 3 | 1 | 13 | 58.11 |
CC1=CS(=O)(=O)OCC1N | CC1=CS(=O)(=O)OCC1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC(NS(=O)(=O)CN)C#C | C#CC(C)NS(=O)(=O)CN | false | CCC(C)CC(C)(C)CC | 162.214 | 39.4049 | -1.1563 | 3 | 2 | 20 | 72.19 |
|
CC(C)C1=C(CN)SC=C1 | CC(C)c1ccsc1CN | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.266 | 46.2994 | 2.3302 | 2 | 1 | 23 | 26.02 |
CC1C=C(OS1(=O)=O)C=C | C=CC1=CC(C)S(=O)(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
OS(=O)(=O)C12CC(C1)OC2 | O=S(=O)(O)C12COC(C1)C2 | false | CC(C)(C)C12CCC(C1)C2 | C1OC2CC1C2 | 164.182 | 33.2536 | -0.1944 | 3 | 1 | 18 | 63.6 |
CC1(C)OCS(=O)(=O)C1=C | C=C1C(C)(C)OCS1(=O)=O | false | CC1C(C)(C)CCC1(C)C | C=C1COCS1(=O)=O | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1=COC2=C(C1)SN=N2 | CC1=COc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1=COc2nnsc2C1 | 154.194 | 37.998 | 1.3768 | 4 | 0 | 16 | 35.01 |
CNCC1=C(C=O)N=NS1 | CNCc1snnc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 157.198 | 38.0602 | 0.07 | 5 | 1 | 17 | 54.88 |
O=C1OC2=C(CNCC2)S1 | O=c1oc2c(s1)CNCC2 | false | CC1CC2CCCCC2C1 | O=c1oc2c(s1)CNCC2 | 157.194 | 38.2657 | 0.347 | 4 | 1 | 17 | 42.24 |
CCC(=O)N(C)S(C)(=O)=O | CCC(=O)N(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.214 | 37.9048 | -0.1856 | 3 | 0 | 21 | 54.45 |
|
CCC(C(C)N)S(O)(=O)=O | CCC(C(C)N)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 167.23 | 39.277 | 0 | 3 | 2 | 23 | 80.39 |
|
CS(=O)(=O)NN1CCN=C1 | CS(=O)(=O)NN1C=NCC1 | false | CC(C)(C)CC1CCCC1 | C1=NCCN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
CC1=NC=CC(=O)S1(=O)=O | CC1=NC=CC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=C1C=CN=CS1(=O)=O | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
NN1C=C(N)C2=CSC=C12 | Nc1cn(N)c2cscc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2[nH]1 | 153.21 | 44.3778 | 0.9988 | 4 | 2 | 17 | 56.97 |
CC1=CC(Cl)=C(C#C)N1O | C#Cc1c(Cl)cc(C)n1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.584 | 39.2985 | 1.66852 | 2 | 1 | 16 | 25.16 |
CCC1(C)CS(=O)(=O)CN1 | CCC1(C)CS(=O)(=O)CN1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCNC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
NC(=N)CN1SC=CC1=O | N=C(N)Cn1sccc1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 157.198 | 40.4931 | -0.15423 | 4 | 2 | 17 | 71.87 |
CN1NCCN(C=O)C1=S | CN1NCCN(C=O)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCNN1 | 159.214 | 41.1337 | -0.8203 | 3 | 1 | 19 | 35.58 |
C=CCC=CC1=CC=NS1 | C=CCC=Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
NC1=C2C(O)CN2C(=N)S1 | N=c1sc(N)c2n1CC2O | false | CC1CC(C)C2C(C)CC12 | N=c1scc2n1CC2 | 157.198 | 37.5359 | -0.34173 | 5 | 3 | 17 | 75.03 |
CN1NCC(C#N)S1(=O)=O | CN1NCC(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 161.186 | 34.0865 | -1.34162 | 4 | 1 | 17 | 73.2 |
CON1SC(C)=CC1=NN | COn1sc(C)cc1=NN | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 159.214 | 39.3004 | -0.30918 | 5 | 1 | 19 | 52.54 |
CCN1SC(C)=C(N)C1=O | CCn1sc(C)c(N)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.4024 | 0.82032 | 4 | 1 | 20 | 48.02 |
C=CC1CC(=C)CS1(=O)=O | C=CC1CC(=C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
NC1=CN(C2CC2)C(=O)S1 | Nc1cn(C2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1sccn1C1CC1 | 156.21 | 41.2624 | 0.8269 | 4 | 1 | 18 | 48.02 |
CNS(=O)(=O)C1(O)CC1N | CNS(=O)(=O)C1(O)CC1N | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
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 |
OS(=O)(=O)C1CCNN=C1 | O=S(=O)(O)C1C=NNCC1 | false | CC(C)(C)C1CCCCC1 | C1=NNCCC1 | 164.186 | 36.4483 | -0.7781 | 4 | 2 | 18 | 78.76 |
CC(C)=NN1C=CSC1=O | CC(C)=Nn1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 156.21 | 42.76 | 1.1537 | 4 | 0 | 18 | 34.36 |
NC1=C(NC(=N)S1)[N+]([O-])=O | N=c1[nH]c([N+](=O)[O-])c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 160.158 | 35.5912 | 0.04607 | 5 | 3 | 14 | 108.8 |
NC1=C(CCC=C)N=NS1 | C=CCCc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 155.226 | 42.8394 | 1.2389 | 4 | 1 | 19 | 51.8 |
OS(=O)(=O)C1=NN=CCC1 | O=S(=O)(O)C1=NN=CCC1 | false | CC(C)(C)C1CCCCC1 | C1=NN=CCC1 | 162.17 | 36.7096 | 0.0523 | 4 | 1 | 16 | 79.09 |
CCC(NC)S(=O)(=O)CC | CCC(NC)S(=O)(=O)CC | true | CCC(CC)C(C)(C)CC | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 |
|
C1NC2C1CC1=C2SN=N1 | C1NC2c3snnc3CC12 | false | C1CC2CC3CCC3C2C1 | C1NC2c3snnc3CC12 | 153.21 | 37.8467 | 0.3547 | 4 | 1 | 17 | 37.81 |
CN(C(N)=N)C1=CSC=C1 | CN(C(=N)N)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.226 | 44.6361 | 1.07777 | 2 | 2 | 19 | 53.11 |
CCN1N=CC=C(Cl)C1=N | CCn1nccc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cccn[nH]1 | 157.604 | 38.7657 | 1.03587 | 3 | 1 | 18 | 41.67 |
O=CCC1=CCNS1(=O)=O | O=CCC1=CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CCC1=CN(OC1)C(N)=S | CCC1=CN(C(N)=S)OC1 | false | CCC1CCC(C(C)C)C1 | C1=CNOC1 | 158.226 | 42.9504 | 0.7711 | 2 | 1 | 20 | 38.49 |
CS(=O)(=O)C1=CC=NN=C1 | CS(=O)(=O)c1ccnnc1 | false | CC(C)(C)C1CCCCC1 | c1ccnnc1 | 158.182 | 35.1418 | -0.1199 | 4 | 0 | 16 | 59.92 |
COCC1=CC(Cl)=C(C)O1 | COCc1cc(Cl)c(C)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 160.6 | 39.168 | 2.38782 | 2 | 0 | 19 | 22.37 |
C1CN1C1CC2=CSN=C12 | c1snc2c1CC2N1CC1 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1CC2N1CC1 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 15.9 |
CCCOC1=C(C)N=CS1 | CCCOc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 157.238 | 42.637 | 2.24032 | 3 | 0 | 21 | 22.12 |
OC1=CC=C(NC2CC2)S1 | Oc1ccc(NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(NC2CC2)c1 | 155.222 | 42.6285 | 2.028 | 3 | 2 | 19 | 32.26 |
CC1=CCON1S(C)(=O)=O | CC1=CCON1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNOC1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CC1(C)NN=C(N)S1(=O)=O | CC1(C)NN=C(N)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)C=NNC1 | 163.202 | 37.7569 | -1.0298 | 5 | 2 | 19 | 84.55 |
CON=CC1=C(C)SC=N1 | CON=Cc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 41.454 | 1.43182 | 4 | 0 | 18 | 34.48 |
CC1=CC2=C(SC=N2)N=N1 | Cc1cc2ncsc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2ncsc2nn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
N#CC1=NN2SC=CC2=C1 | N#Cc1cc2ccsn2n1 | false | CCC1CC2CCCC2C1 | c1cc2ccsn2n1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
ClC1=C(C=C)C=COC1=O | C=Cc1ccoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccco1 | 156.568 | 40.079 | 1.9362 | 2 | 0 | 15 | 30.21 |
O=CC1CCC2=C1N=NS2 | O=CC1CCc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 154.194 | 37.035 | 0.7668 | 4 | 0 | 16 | 42.85 |
CCOC1=C(C)C(C)=CS1 | CCOc1scc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.25 | 44.962 | 2.76364 | 2 | 0 | 22 | 9.23 |
CNC(C)C1CNC(=S)N1 | CNC(C)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 159.258 | 46.0461 | -0.5594 | 2 | 3 | 23 | 36.09 |
CC1C2CS(=O)(=O)C1C2O | CC1C2CS(=O)(=O)C1C2O | true | CC1C2CC(C)(C)C1C2C | O=S1(=O)CC2CC1C2 | 162.21 | 36.2356 | -0.5898 | 3 | 1 | 20 | 54.37 |
OCS(=O)(=O)C1=CNC=C1 | O=S(=O)(CO)c1cc[nH]c1 | false | CCC(C)(C)C1CCCC1 | c1cc[nH]c1 | 161.182 | 35.0643 | -0.2618 | 3 | 2 | 17 | 70.16 |
CCC=CC1=NSN=C1N | CCC=Cc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
CCC#CC=CS(N)(=O)=O | CCC#CC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 |
|
O=C1C2OC2C2=C1SN=C2 | O=C1c2sncc2C2OC12 | false | CC1C2CCCC2C2CC12 | O=C1c2sncc2C2OC12 | 153.162 | 34.0585 | 0.7793 | 4 | 0 | 13 | 42.49 |
CC1=CC=C(S1)C(=O)NN | Cc1ccc(C(=O)NN)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 40.7096 | 0.66002 | 3 | 2 | 18 | 55.12 |
[O-][N+](=O)C1=C(C=CS1)C#C | C#Cc1ccsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.162 | 38.9084 | 1.6376 | 3 | 0 | 13 | 43.14 |
C1OC2CC3=C(SC=C3)C12 | c1cc2c(s1)C1COC1C2 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)C1COC1C2 | 152.218 | 40.504 | 1.7866 | 2 | 0 | 18 | 9.23 |
CN(C)C1=C(CN)C=NS1 | CN(C)c1sncc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.242 | 44.3324 | 0.6678 | 4 | 1 | 21 | 42.15 |
CC=C(CO)NS(C)(=O)=O | CC=C(CO)NS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 165.214 | 38.8223 | -0.5683 | 3 | 2 | 21 | 66.4 |
|
CC(CN)NC(=S)N(C)C | CC(CN)NC(=S)N(C)C | true | CCC(C)CC(C)C(C)C | 161.274 | 47.9371 | -0.2303 | 2 | 2 | 25 | 41.29 |
|
ClC1=CN2CCNCC2=C1 | Clc1cc2n(c1)CCNC2 | false | CC1CC2CCCCC2C1 | c1cc2n(c1)CCNC2 | 156.616 | 41.1487 | 1.2447 | 2 | 1 | 19 | 16.96 |
CS(=O)(=O)C(=C)C(O)C=C | C=CC(O)C(=C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 40.1876 | 0.0916 | 3 | 1 | 20 | 54.37 |
|
CNC(=S)NN=CC#CC | CC#CC=NNC(=S)NC | false | CCCCCCC(C)CC | 155.226 | 46.7354 | 0.0894 | 2 | 2 | 19 | 36.42 |
|
C=CC1=CNSC1=NN=C | C=Cc1c[nH]sc1=NN=C | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 153.21 | 43.8727 | 1.2355 | 3 | 1 | 17 | 40.51 |
N=C1SN2C(=O)CCC2=N1 | N=c1nc2n(s1)C(=O)CC2 | false | CC1CC2CCC(C)C2C1 | N=c1nc2n(s1)C(=O)CC2 | 155.182 | 34.9062 | 0.01047 | 5 | 1 | 15 | 58.74 |
CCC=CC1=CSN=C1C | CCC=Cc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
NC1=C(SN=C1)C(=C)CO | C=C(CO)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 42.6462 | 0.7308 | 4 | 2 | 18 | 59.14 |
CCC12CN1C(=S)N(O)C2 | CCC12CN(O)C(=S)N1C2 | false | CCC12CC(C)C(C)C1C2 | S=C1NCC2CN12 | 158.226 | 40.8185 | 0.4405 | 2 | 1 | 20 | 26.48 |
CC(O)C=CC1=CSN=C1 | CC(O)C=Cc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.222 | 42.8288 | 1.5371 | 3 | 1 | 19 | 33.12 |
CCCON1C=CC(Cl)=C1 | CCCOn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 159.616 | 41.18 | 1.9801 | 2 | 0 | 20 | 14.16 |
COC1=C2C(O)CC2=NS1 | COc1snc2c1C(O)C2 | false | CCC1CCC2CC(C)C12 | c1snc2c1CC2 | 157.194 | 37.3298 | 0.7412 | 4 | 1 | 17 | 42.35 |
O=S1(=O)CCC2=C1CC=C2 | O=S1(=O)CCC2=C1CC=C2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=C1CC=C2 | 156.206 | 39.1868 | 1.0189 | 2 | 0 | 18 | 34.14 |
CC1=C(C#C)C(C=O)=NS1 | C#Cc1c(C=O)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 151.19 | 40.1735 | 1.24532 | 3 | 0 | 15 | 29.96 |
OCC1=CCCS(=O)(=O)C1 | O=S1(=O)CCC=C(CO)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCC1 | 162.21 | 38.4396 | -0.2764 | 3 | 1 | 20 | 54.37 |
C=C1C=COS(=O)(=O)C1=C | C=C1C=COS(=O)(=O)C1=C | true | CC1CCCC(C)(C)C1C | C=C1C=COS(=O)(=O)C1=C | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
N=C1NN=C(S1)C#CC#C | C#CC#Cc1n[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 149.178 | 38.0304 | -0.06463 | 3 | 2 | 13 | 52.53 |
Subsets and Splits