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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCCC=CC1=NC=CS1 | OCCC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
C(C1COC1)C1=NC=CS1 | c1csc(CC2COC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2COC2)n1 | 155.222 | 40.127 | 1.332 | 3 | 0 | 19 | 22.12 |
OC1CC(CS1(=O)=O)C=C | C=CC1CC(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
CS(=O)(=O)N1CCC=CC1 | CS(=O)(=O)N1CC=CCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCNCC1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.38 |
CN1N=CC(Cl)=C1CC#N | Cn1ncc(Cl)c1CC#N | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 155.588 | 37.535 | 1.13958 | 3 | 0 | 16 | 41.61 |
OCCC1=NSC(=C1)C#C | C#Cc1cc(CCO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
C=C1CC(=C)C2=C1SN=N2 | C=C1CC(=C)c2snnc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=C)c2snnc21 | 150.206 | 42.594 | 1.9682 | 3 | 0 | 16 | 25.78 |
OCC=CN1SN=CC1=N | N=c1cnsn1C=CCO | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 157.198 | 38.3745 | -0.11293 | 5 | 2 | 17 | 61.9 |
CC1=C(Cl)C(Cl)=C(O1)C=C | C=Cc1oc(C)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 177.03 | 43.556 | 3.53782 | 1 | 0 | 16 | 13.14 |
O=S1(=O)CN2CCCCC12 | O=S1(=O)CN2CCCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CN2CCCCC21 | 161.226 | 38.1318 | 0.1843 | 3 | 0 | 21 | 37.38 |
COC1=C(SN=C1C)C#C | C#Cc1snc(C)c1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.206 | 41.338 | 1.44142 | 3 | 0 | 17 | 22.12 |
CN(C=C)C(=S)NNC=O | C=CN(C)C(=S)NNC=O | false | CCCCC(C)C(C)CC | 159.214 | 42.8934 | -0.4028 | 2 | 2 | 19 | 44.37 |
|
S=C1NCCN(CC#C)N1 | C#CCN1CCNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NCCNN1 | 155.226 | 44.1424 | -0.6857 | 2 | 2 | 19 | 27.3 |
CS(=O)(=O)COC1CC1O | CS(=O)(=O)COC1CC1O | true | CC1CC1CCC(C)(C)C | C1CC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
CC=CS(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 162.214 | 39.9572 | 0.169 | 3 | 1 | 20 | 63.4 |
|
CC1=C(Cl)C(=NO1)C1CN1 | Cc1onc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)no1 | 158.588 | 36.9937 | 1.28072 | 3 | 1 | 17 | 47.97 |
NCC=CN1C=CC(Cl)=C1 | NCC=Cn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.8264 | 1.5709 | 2 | 1 | 19 | 30.95 |
OCC1=CCOCS1(=O)=O | O=S1(=O)COCC=C1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCOC1 | 164.182 | 34.9076 | -0.7349 | 4 | 1 | 18 | 63.6 |
CCC(O)C(C)S(O)(=O)=O | CCC(O)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 168.214 | 37.3084 | 0.0336 | 3 | 2 | 22 | 74.6 |
|
C=CC1=C(SC(=O)N1)C=C | C=Cc1[nH]c(=O)sc1C=C | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 153.206 | 45.1217 | 1.7224 | 2 | 1 | 17 | 32.86 |
CC1OC2CS(=O)(=O)CC12 | CC1OC2CS(=O)(=O)CC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2COC2C1 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
CC1CCN1C1=NC=CS1 | CC1CCN1c1nccs1 | false | CC1CCC1C1CCCC1 | c1csc(N2CCC2)n1 | 154.238 | 43.539 | 1.7417 | 3 | 0 | 20 | 16.13 |
CN1C(=C)CNCS1(=O)=O | C=C1CNCS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1CNCS(=O)(=O)N1 | 162.214 | 38.6925 | -0.6776 | 3 | 1 | 20 | 49.41 |
NS(=O)(=O)C1=CN(O)C=C1 | NS(=O)(=O)c1ccn(O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 162.17 | 32.9897 | -0.6272 | 4 | 2 | 16 | 85.32 |
CCC1=NSN=C1CC#N | CCc1nsnc1CC#N | false | CCCC1CCCC1CC | c1cnsn1 | 153.21 | 38.604 | 1.16658 | 4 | 0 | 17 | 49.57 |
CCCC1=C(Cl)C=NN1C | CCCc1c(Cl)cnn1C | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 158.632 | 42.213 | 2.026 | 2 | 0 | 21 | 17.82 |
CS(=O)(=O)C#CC1CCO1 | CS(=O)(=O)C#CC1CCO1 | true | CC(C)(C)CCC1CCC1 | C1COC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
CNS(=O)(=O)CN(C)N=C | C=NN(C)CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 165.218 | 40.1585 | -0.9595 | 4 | 1 | 21 | 61.77 |
|
CN(N)S(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)N(C)N | false | CCCCC(C)(C)C(C)C | 160.198 | 38.8432 | -0.7314 | 3 | 1 | 18 | 63.4 |
|
CN1CC1C1=CSNC1=O | CN1CC1c1cs[nH]c1=O | false | CC1CCCC1C1CC1C | O=c1[nH]scc1C1CN1 | 156.21 | 40.3107 | 0.4229 | 3 | 1 | 18 | 35.87 |
CC(O)C(N)=CS(N)(=O)=O | CC(O)C(N)=CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.202 | 37.0584 | -1.5442 | 4 | 3 | 20 | 106.41 |
|
CCC(C=O)C1=CN=CS1 | CCC(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 41.21 | 1.8356 | 3 | 0 | 19 | 29.96 |
CC1=C(O)C(C#N)=C(C)S1 | Cc1sc(C)c(C#N)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 153.206 | 40.1728 | 1.94222 | 3 | 1 | 17 | 44.02 |
N=C1NCC2=CSC=C2O1 | N=C1NCc2cscc2O1 | false | CC1CCC2CCCC2C1 | N=C1NCc2cscc2O1 | 154.194 | 39.5134 | 1.16487 | 3 | 2 | 16 | 45.11 |
CC=C(C=O)C1=CSC=N1 | CC=C(C=O)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
CC1CCNNS(=O)(=O)N1 | CC1CCNNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NCCCNN1 | 165.218 | 37.2729 | -1.2928 | 3 | 3 | 21 | 70.23 |
C=CC1=CC(CC#C)=CS1 | C#CCc1csc(C=C)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 148.23 | 46.947 | 2.5668 | 1 | 0 | 18 | 0 |
CCNC1=NN(C)C(=O)S1 | CCNc1nn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 159.214 | 41.5187 | 0.2736 | 5 | 1 | 19 | 46.92 |
O=C1SC=C2COC=CN12 | O=c1scc2n1C=COC2 | false | CC1CCC2CCCCC12 | O=c1scc2n1C=COC2 | 155.178 | 38.698 | 0.8682 | 4 | 0 | 15 | 31.23 |
CNCC1=CC(=N)N(C)S1 | CNCc1cc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 157.242 | 41.9084 | 0.28547 | 4 | 2 | 21 | 40.81 |
CN1C(=N)SC(C#N)=C1N | Cn1c(N)c(C#N)sc1=N | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 154.198 | 38.2721 | 0.01995 | 5 | 2 | 16 | 78.59 |
CCC1=CSN(NC)C1=N | CCc1csn(NC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 157.242 | 42.8264 | 0.76477 | 4 | 2 | 21 | 40.81 |
O=S1(=O)CC2CCC1CC2 | O=S1(=O)CC2CCC1CC2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)CC2CCC1CC2 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
C=CC1=C2SC=CC2=NS1 | C=Cc1snc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2nscc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
CC(C=C)(C=O)S(N)(=O)=O | C=CC(C)(C=O)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 163.198 | 37.7732 | -0.5815 | 3 | 1 | 19 | 77.23 |
|
OC1CN2C1=CC(Cl)=C2O | Oc1c(Cl)cc2n1CC2O | false | CC1CC2C(C)CC2C1C | c1cc2n(c1)CC2 | 159.572 | 36.0666 | 0.8941 | 3 | 2 | 16 | 45.39 |
CS(=O)(=O)C=C(N)C1CC1 | CS(=O)(=O)C=C(N)C1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CC1 | 161.226 | 39.8382 | 0.2411 | 3 | 1 | 21 | 60.16 |
C=C1C2OCC2NS1(=O)=O | C=C1C2OCC2NS1(=O)=O | true | CC1C2CCC2CC1(C)C | C=C1C2OCC2NS1(=O)=O | 161.182 | 34.7235 | -0.7995 | 3 | 1 | 17 | 55.4 |
CCN=C1NC(O)=C(C)S1 | CCN=c1[nH]c(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 158.226 | 41.1755 | 1.01082 | 3 | 2 | 20 | 48.38 |
CON=C1SNN=C1C=C | C=Cc1n[nH]sc1=NOC | false | CCCC1CCCC1CC | N=c1cn[nH]s1 | 157.198 | 39.1277 | 0.5763 | 4 | 1 | 17 | 50.27 |
CC1=C2C=C(O)N=C2SN1 | Cc1[nH]sc2nc(O)cc1-2 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]sc-2n1 | 154.194 | 39.4885 | 1.59002 | 3 | 2 | 16 | 48.91 |
C=CCC1CNS(=O)(=O)O1 | C=CCC1CNS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CCC(C)C1=NC(O)=CS1 | CCC(C)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.238 | 42.4848 | 2.3622 | 3 | 1 | 21 | 33.12 |
CC1=NSC(=N1)C1CC1N | Cc1nsc(C2CC2N)n1 | false | CC1CCC(C2CC2C)C1 | c1nsc(C2CC2)n1 | 155.226 | 39.9794 | 0.66112 | 4 | 1 | 19 | 51.8 |
ClC1=C2C3CC3ON2N=C1 | Clc1cnn2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1cc2n(n1)OC1CC21 | 156.572 | 34.963 | 0.8346 | 3 | 0 | 15 | 27.05 |
CC1C=CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)C=CC1C | false | CC1CCC(C)(C)CC1C | C=C1CC=CS(=O)(=O)C1 | 158.222 | 41.2308 | 1.1208 | 2 | 0 | 20 | 34.14 |
CCOC1=C(N)N=C(C)S1 | CCOc1sc(C)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 158.226 | 42.4324 | 1.43242 | 4 | 1 | 20 | 48.14 |
NCC(=C)C1=CC=C(O)S1 | C=C(CN)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 44.0722 | 1.4256 | 3 | 2 | 19 | 46.25 |
CC1CNC(=S)NN=CO1 | CC1CNC(=S)NN=CO1 | true | CC1CCCCC(C)CC1 | S=C1NCCOC=NN1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
C=CCC1=CSC=C1C#C | C#Cc1cscc1CC=C | false | CCCC1CCCC1CC | c1ccsc1 | 148.23 | 46.155 | 2.4579 | 1 | 0 | 18 | 0 |
O=S(=O)(CC#CC#C)C#C | C#CC#CCS(=O)(=O)C#C | false | CCCCCC(C)(C)CC | 152.174 | 39.2288 | -0.3715 | 2 | 0 | 14 | 34.14 |
|
ON1CC=CC=CNC1=S | ON1CC=CC=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=CC=CCN1 | 156.21 | 42.5062 | 0.6356 | 2 | 2 | 18 | 35.5 |
NC1=NC(=CS1)C#CC=O | Nc1nc(C#CC=O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.178 | 39.4684 | 0.2757 | 4 | 1 | 14 | 55.98 |
C=C1COCC=CS1(=O)=O | C=C1COCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1COCC=CS1(=O)=O | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CNC1=CC(Cl)=CC=C1N | CNc1cc(Cl)ccc1N | false | CCC1CC(C)CCC1C | c1ccccc1 | 156.616 | 45.4111 | 1.9639 | 2 | 2 | 19 | 38.05 |
CN1CC(N)(C=C)S1(=O)=O | C=CC1(N)CN(C)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.4 |
CC1=NN(C=CC1)C(N)=S | CC1=NN(C(N)=S)C=CC1 | false | CC1CCCC(C(C)C)C1 | C1=CNN=CC1 | 155.226 | 45.4904 | 0.8253 | 2 | 1 | 19 | 41.62 |
CC(C)(N)C1=C(O)N=CS1 | CC(C)(N)c1scnc1O | false | CC1CCCC1C(C)(C)C | c1cscn1 | 158.226 | 40.9922 | 1.0425 | 4 | 2 | 20 | 59.14 |
CCS(=O)(=O)C(=N)NOC | CCS(=O)(=O)C(=N)NOC | true | CCCC(C)C(C)(C)CC | 166.202 | 37.3322 | -0.49313 | 4 | 2 | 20 | 79.25 |
|
CN1SC(=O)C2=NCCN12 | CN1SC(=O)C2=NCCN21 | false | CC1CC(C)C2CCCC12 | O=C1SNN2CCN=C12 | 157.198 | 39.369 | -0.2643 | 5 | 0 | 17 | 35.91 |
CC1=C(C=C)S(=O)(=O)NC1 | C=CC1=C(C)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
NC1(CNNS1(=O)=O)C#C | C#CC1(N)CNNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCNN1 | 161.186 | 35.8096 | -2.2878 | 4 | 3 | 17 | 84.22 |
OC1=C2OC(C3CC23)=C1Cl | Oc1c2oc(c1Cl)C1CC21 | false | CC1C(C)C2CC1C1CC21 | c1cc2oc1C1CC21 | 156.568 | 35.4818 | 2.2231 | 2 | 1 | 15 | 33.37 |
CC1CN(C=C)C(=S)NO1 | C=CN1CC(C)ONC1=S | false | CCC1CC(C)CCC1C | S=C1NCCON1 | 158.226 | 43.1837 | 0.6401 | 2 | 1 | 20 | 24.5 |
O=C1CNNS(=O)(=O)C=C1 | O=C1C=CS(=O)(=O)NNC1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CS(=O)(=O)NNC1 | 162.17 | 34.2052 | -1.4932 | 4 | 2 | 16 | 75.27 |
CNC1=C(C)SC(CN)=C1 | CNc1cc(CN)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.254 | 46.4941 | 1.55692 | 3 | 2 | 22 | 38.05 |
CCNC(=S)NN1CCC1 | CCNC(=S)NN1CCC1 | true | CCCC(C)CC1CCC1 | C1CNC1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.3 |
CCCNS(=O)(=O)N1CC1 | CCCNS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.23 | 38.7865 | -0.4536 | 2 | 1 | 22 | 49.18 |
CCC1=CN(SC1=O)C=C | C=Cn1cc(CC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 155.222 | 44.344 | 1.5727 | 3 | 0 | 19 | 22 |
NCC=CC1=C(Cl)C=CN1 | NCC=Cc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 156.616 | 43.8911 | 1.64 | 1 | 2 | 19 | 41.81 |
CC(=N)N1CC1S(C)(=O)=O | CC(=N)N1CC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 162.214 | 38.7385 | -0.33013 | 3 | 1 | 20 | 61 |
CC=C(N=CN)S(O)(=O)=O | CC=C(N=CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.186 | 37.985 | -0.2775 | 3 | 2 | 18 | 92.75 |
|
O=S1(=O)C=C(C#N)C2OC12 | N#CC1=CS(=O)(=O)C2OC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2OC21 | 157.15 | 31.2768 | -0.45282 | 4 | 0 | 13 | 70.46 |
CNS(=O)(=O)CC(C)C#C | C#CC(C)CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 161.226 | 40.8435 | -0.1951 | 2 | 1 | 21 | 46.17 |
|
CNC(=S)N(O)CC(C)N | CNC(=S)N(O)CC(C)N | true | CCC(C)C(C)CC(C)C | 163.246 | 43.7996 | -0.4709 | 3 | 3 | 23 | 61.52 |
|
S=C1NNC2CC(N1)C=C2 | S=C1NNC2C=CC(C2)N1 | false | CC1CCC2CCC(C1)C2 | S=C1NNC2C=CC(C2)N1 | 155.226 | 43.3381 | -0.3342 | 2 | 3 | 19 | 36.09 |
O=CN1CCCCS1(=O)=O | O=CN1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 163.198 | 35.7908 | -0.4316 | 3 | 0 | 19 | 54.45 |
COC1=C(OC=C)C=NS1 | C=COc1cnsc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 39.491 | 1.674 | 4 | 0 | 17 | 31.35 |
CC=CC1=NSC(C=C)=N1 | C=Cc1nc(C=CC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 152.222 | 44.708 | 2.2142 | 3 | 0 | 18 | 25.78 |
O=S1(=O)COC11C=CC=C1 | O=S1(=O)COC12C=CC=C2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)COC12C=CC=C2 | 158.178 | 35.8828 | 0.2112 | 3 | 0 | 16 | 43.37 |
C=C1CC2CN2S(=O)(=O)C1 | C=C1CC2CN2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | C=C1CC2CN2S(=O)(=O)C1 | 159.21 | 38.0378 | -0.0397 | 2 | 0 | 19 | 37.15 |
N=C1NC2=C(SC=C2)C1=N | N=C1Nc2ccsc2C1=N | false | CC1CC2CCCC2C1C | N=C1Nc2ccsc2C1=N | 151.194 | 42.4971 | 1.51874 | 3 | 3 | 15 | 59.73 |
CCN=C1C=C(C)SN1N | CCN=c1cc(C)sn1N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.242 | 43.3004 | 0.49242 | 4 | 1 | 21 | 43.31 |
CC=C1CC=C(C)S1(=O)=O | CC=C1CC=C(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CC=CS1(=O)=O | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CN1CC(=NNC1=S)C#N | CN1CC(C#N)=NNC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 154.198 | 41.4117 | -0.31412 | 3 | 1 | 16 | 51.42 |
OCC1NC2CC2S1(=O)=O | O=S1(=O)C(CO)NC2CC21 | false | CCC1CC2CC2C1(C)C | O=S1(=O)CNC2CC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CC1=CCC=CCS1(=O)=O | CC1=CCC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCC=CC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC1CS(=O)(=O)C(=O)C1O | CC1CS(=O)(=O)C(=O)C1O | true | CC1CC(C)(C)C(C)C1C | O=C1CCCS1(=O)=O | 164.182 | 33.9646 | -1.0616 | 4 | 1 | 18 | 71.44 |
ON=C1SC=CN1CC=C | C=CCn1ccsc1=NO | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 156.21 | 39.8555 | 1.0255 | 4 | 1 | 18 | 37.52 |
CC1(O)C(CS1(=O)=O)C#N | CC1(O)C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 161.182 | 33.5136 | -0.73692 | 4 | 1 | 17 | 78.16 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.