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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)N1CS(=O)(=O)C1 | CCC(C)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 163.242 | 40.2458 | 0.4303 | 3 | 0 | 23 | 37.38 |
CS(=O)(=O)N1CC1CCO | CS(=O)(=O)N1CC1CCO | true | CCCC1CC1C(C)(C)C | C1CN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.38 |
C=C1C2COC1S(=O)(=O)N2 | C=C1C2COC1S(=O)(=O)N2 | true | CC1C2CCC1C(C)(C)C2 | C=C1C2COC1S(=O)(=O)N2 | 161.182 | 34.7235 | -0.7995 | 3 | 1 | 17 | 55.4 |
CNC(=O)NC(=S)N1CC1 | CNC(=O)NC(=S)N1CC1 | true | CCC(C)CC(C)C1CC1 | C1CN1 | 159.214 | 41.7624 | -0.4841 | 2 | 2 | 19 | 44.14 |
CC1CCCS(=O)(=O)C1C | CC1CCCS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
OCC1CS(=O)(=O)N1C=N | N=CN1C(CO)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 164.186 | 35.2833 | -1.40023 | 4 | 2 | 18 | 81.46 |
CC1NCC1C1=NC=NS1 | CC1NCC1c1ncns1 | false | CC1CCC1C1CCCC1 | c1nsc(C2CNC2)n1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 37.81 |
NC(=S)N1CC=CCC1=N | N=C1CC=CCN1C(N)=S | false | CC(C)C1CCCCC1C | N=C1CC=CCN1 | 155.226 | 44.9751 | 0.46917 | 2 | 2 | 19 | 53.11 |
CS(=O)(=O)C1CC2CC1O2 | CS(=O)(=O)C1CC2CC1O2 | true | CC(C)(C)C1CC2CC1C2 | C1CC2CC1O2 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 43.37 |
NCCCC=CNC(N)=S | NCCCC=CNC(N)=S | true | CCCCCCCC(C)C | 159.258 | 47.3495 | 0.0722 | 2 | 3 | 23 | 64.07 |
|
CNC1=CC(N)=C(S1)C#N | CNc1cc(N)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
O=S1(=O)CC2COC2C=C1 | O=S1(=O)C=CC2OCC2C1 | false | CC1(C)CCC2CCC2C1 | O=S1(=O)C=CC2OCC2C1 | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 43.37 |
OC1CC(=C)C2=C1SN=C2 | C=C1CC(O)c2sncc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2sncc21 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
CC1OCC=NNS1(=O)=O | CC1OCC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)COCC=NN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
C=CC12NC1COS2(=O)=O | C=CC12NC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2NC21 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 65.31 |
C=C(C=O)C1=CNSC1=O | C=C(C=O)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
CC(C)CCS(=O)(=O)C=C | C=CS(=O)(=O)CCC(C)C | false | CCC(C)(C)CCC(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 |
|
NC1=C(NC=C1Cl)[N+]([O-])=O | Nc1c(Cl)c[nH]c1[N+](=O)[O-] | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 161.548 | 36.8695 | 1.1585 | 3 | 2 | 14 | 84.95 |
CC1CNC2=C1SC(=N)N2 | CC1CNc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CCN2 | 155.226 | 41.4291 | 1.08467 | 3 | 3 | 19 | 51.67 |
CN1C=C(Cl)C=C1C(N)=N | Cn1cc(Cl)cc1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 157.604 | 41.4391 | 0.96257 | 2 | 2 | 18 | 54.8 |
O=C1CN2NC(=S)NCC12 | O=C1CN2NC(=S)NCC12 | true | CC1CCC2C(C)CC2C1 | O=C1CN2NC(=S)NCC12 | 157.198 | 39.2374 | -1.3676 | 3 | 2 | 17 | 44.37 |
C=NN=CCC1=CC=NS1 | C=NN=CCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 43.859 | 1.372 | 4 | 0 | 17 | 37.61 |
NNC(=O)C1=CC(N)=CS1 | NNC(=O)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 40.385 | -0.0662 | 4 | 3 | 17 | 81.14 |
CC=CNS(=O)(=O)N(C)N | CC=CNS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 165.218 | 38.8199 | -0.8401 | 3 | 2 | 21 | 75.43 |
|
C#CC=COC1=NC=NS1 | C#CC=COc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 152.178 | 38.51 | 1.0638 | 4 | 0 | 14 | 35.01 |
C=NN1C(=C)CONC1=S | C=NN1C(=C)CONC1=S | true | CCC1C(C)CCCC1C | C=C1CONC(=S)N1 | 157.198 | 42.2137 | 0.2374 | 3 | 1 | 17 | 36.86 |
NCCOC1=C(N)SC=N1 | NCCOc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 159.214 | 41.0758 | 0.0628 | 5 | 2 | 19 | 74.16 |
CC1=CCOS(=O)(=O)C=C1 | CC1=CCOS(=O)(=O)C=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CC=CCO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
NC1=C(Cl)C(=CS1)[N+]([O-])=O | Nc1scc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 178.6 | 40.3958 | 1.8919 | 4 | 1 | 13 | 69.16 |
CNC1C(C)=NOS1(=O)=O | CNC1C(C)=NOS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=NO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
CC(CC1=NN=CS1)C=O | CC(C=O)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 156.21 | 38.841 | 0.9156 | 4 | 0 | 18 | 42.85 |
NS(=O)(=O)C1=CC=NC1=N | N=C1N=CC=C1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | N=C1C=CC=N1 | 159.17 | 37.4089 | -0.77953 | 3 | 2 | 15 | 96.37 |
CCC1OCS(=O)(=O)C=C1 | CCC1C=CS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCOC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
COC(C(C)=C)S(N)(=O)=O | C=C(C)C(OC)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 165.214 | 38.7182 | -0.1765 | 3 | 1 | 21 | 69.39 |
|
NN1SC(CCO)=CC1=N | N=c1cc(CCO)sn1N | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 159.214 | 39.1039 | -0.72233 | 5 | 3 | 19 | 75.03 |
C1CC(=CO1)C1=CC=NS1 | C1=C(c2ccns2)CCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccns2)CCO1 | 153.206 | 40.66 | 1.9043 | 3 | 0 | 17 | 22.12 |
CCC1=C(NC(=N)S1)OC | CCc1sc(=N)[nH]c1OC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 158.226 | 40.4544 | 1.12667 | 3 | 2 | 20 | 48.87 |
CC1=C(C=CS1)N(N)C=N | Cc1sccc1N(N)C=N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.226 | 44.5061 | 1.34369 | 3 | 2 | 19 | 53.11 |
OCC1CC1C1=NN=NS1 | OCC1CC1c1nnns1 | false | CCC1CC1C1CCCC1 | C1CC1c1nnns1 | 157.198 | 35.6378 | 0.0289 | 5 | 1 | 17 | 58.9 |
CC1CC2=C(N)SC=C2N1 | CC1Cc2c(csc2N)N1 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCN2 | 154.238 | 45.5201 | 1.6868 | 3 | 2 | 20 | 38.05 |
CN1N=CC2(CC2)S1(=O)=O | CN1N=CC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NN=CC12CC2 | 160.198 | 37.1398 | -0.22 | 3 | 0 | 18 | 49.74 |
N=C1CN2CC2S(=O)(=O)N1 | N=C1CN2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | N=C1CN2CC2S(=O)(=O)N1 | 161.186 | 35.1432 | -1.46163 | 4 | 2 | 17 | 73.03 |
O=CC1CCC(=O)S1(=O)=O | O=CC1CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CCCS1(=O)=O | 162.166 | 33.0128 | -0.7109 | 4 | 0 | 16 | 68.28 |
CCC(C)C=CS(C)(=O)=O | CCC(C)C=CS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 |
|
CCC1=C(SC=C1O)C#C | C#Cc1scc(O)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 43.2968 | 1.9974 | 2 | 1 | 18 | 20.23 |
CC1(C)CNC2=CSC=C12 | CC1(C)CNc2cscc21 | false | CC1(C)CCC2CCCC21 | c1scc2c1CCN2 | 153.25 | 45.8347 | 2.4512 | 2 | 1 | 21 | 12.03 |
CC12CC(N1)C(O)S2(=O)=O | CC12CC(N1)C(O)S2(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 163.198 | 34.8723 | -1.1887 | 4 | 2 | 19 | 66.4 |
CN=C1SNC(=C1)C1CC1 | CN=c1cc(C2CC2)[nH]s1 | false | CCC1CCC(C2CC2)C1 | N=c1cc(C2CC2)[nH]s1 | 154.238 | 42.1317 | 1.4841 | 2 | 1 | 20 | 28.15 |
C=C(OC1=NC=CS1)C=O | C=C(C=O)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
O=CCC#CC1=NC=CS1 | O=CCC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.19 | 39.673 | 1.0836 | 3 | 0 | 15 | 29.96 |
C=CN1C(=N)SN=C1C=O | C=Cn1c(C=O)nsc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 155.182 | 37.7332 | 0.33707 | 5 | 1 | 15 | 58.74 |
CC1CC2=C(N1)C=C(N)S2 | CC1Cc2sc(N)cc2N1 | false | CC1CC2CC(C)CC2C1 | c1cc2c(s1)CCN2 | 154.238 | 45.5201 | 1.6868 | 3 | 2 | 20 | 38.05 |
CC1C2OCOC1S2(=O)=O | CC1C2OCOC1S2(=O)=O | true | CC1C2CCCC1C2(C)C | O=S1(=O)C2CC1OCO2 | 164.182 | 32.6968 | -0.2926 | 4 | 0 | 18 | 52.6 |
O=C1SN2NCCCC2=N1 | O=c1nc2n(s1)NCCC2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)NCCC2 | 157.198 | 38.9227 | -0.2055 | 5 | 1 | 17 | 46.92 |
CC1=C(N)NC(CO)=C1Cl | Cc1c(N)[nH]c(CO)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.8749 | 1.05102 | 2 | 3 | 19 | 62.04 |
CC(=C)CC(O)S(C)(=O)=O | C=C(C)CC(O)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 |
|
CN1C(=O)CC2=CSC=C12 | CN1C(=O)Cc2cscc21 | false | CC1CC2CCCC2C1C | O=C1Cc2cscc2N1 | 153.206 | 41.433 | 1.267 | 2 | 0 | 17 | 20.31 |
CNC(=O)C1CCS1(=O)=O | CNC(=O)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 163.198 | 36.2585 | -1.0805 | 3 | 1 | 19 | 63.24 |
O=S1(=O)C2CC1C=CC=C2 | O=S1(=O)C2C=CC=CC1C2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=CC=CC1C2 | 156.206 | 39.3928 | 0.6681 | 2 | 0 | 18 | 34.14 |
NCCC1=NC=C(CO)S1 | NCCc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
CN(C(N)=O)C(=S)NC=C | C=CNC(=S)N(C)C(N)=O | false | CCCC(C)C(C)C(C)C | 159.214 | 43.2771 | 0.0149 | 2 | 2 | 19 | 58.36 |
|
C=CC1OC2CC2S1(=O)=O | C=CC1OC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)COC2CC21 | 160.194 | 36.1828 | 0.0844 | 3 | 0 | 18 | 43.37 |
CC1CN2C1=CSC2=NN | CC1Cn2c1csc2=NN | false | CCC1CCC2C(C)CC12 | N=c1scc2n1CC2 | 155.226 | 40.4744 | 0.4411 | 4 | 1 | 19 | 43.31 |
CCNS(=O)(=O)CCNC | CCNS(=O)(=O)CCNC | true | CCCCC(C)(C)CCC | 166.246 | 41.3902 | -0.8549 | 3 | 2 | 24 | 58.2 |
|
CC1CONS(=O)(=O)C1C | CC1CONS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCON1 | 165.214 | 36.6335 | -0.1244 | 3 | 1 | 21 | 55.4 |
CN(C)C=NS(=O)(=O)C#N | CN(C)C=NS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 161.186 | 36.7118 | -0.61282 | 3 | 0 | 17 | 73.53 |
|
C=NNS(=O)(=O)NC1CC1 | C=NNS(=O)(=O)NC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 163.202 | 37.7622 | -0.8116 | 3 | 2 | 19 | 70.56 |
COC(=O)CCS(C)(=O)=O | COC(=O)CCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.198 | 36.3438 | -0.4059 | 4 | 0 | 20 | 60.44 |
|
O=C1NNC2CC2S1(=O)=O | O=C1NNC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1NNC2CC2S1(=O)=O | 162.17 | 32.7802 | -1.2301 | 4 | 2 | 16 | 75.27 |
CCON1N=CC(Cl)=C1C | CCOn1ncc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 160.604 | 39.095 | 1.29342 | 3 | 0 | 19 | 27.05 |
N=C1NC(=S)NOC1C#C | C#CC1ONC(=S)NC1=N | false | CCC1CCC(C)CC1C | N=C1CONC(=S)N1 | 155.182 | 40.3021 | -0.62523 | 3 | 3 | 15 | 57.14 |
CCC1(O)CNC(=S)NC1 | CCC1(O)CNC(=S)NC1 | true | CCC1(C)CCC(C)CC1 | S=C1NCCCN1 | 160.242 | 43.8442 | -0.3948 | 2 | 3 | 22 | 44.29 |
CCNC1=CC(C=C)=CS1 | C=Cc1csc(NCC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
CC1OCC2=C1C=C(C)S2 | Cc1cc2c(s1)COC2C | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)COC2 | 154.234 | 42.26 | 2.64772 | 2 | 0 | 20 | 9.23 |
CN1CC1C1=NC(=O)NS1 | CN1CC1c1nc(=O)[nH]s1 | false | CC1CCC(C2CC2C)C1 | O=c1nc(C2CN2)s[nH]1 | 157.198 | 38.1057 | -0.1821 | 4 | 1 | 17 | 48.76 |
NC(=O)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)C(N)=O | false | CCC(C)C(C)(C)C(C)C | 159.166 | 36.4762 | -0.3732 | 3 | 1 | 15 | 77.23 |
|
CCN1SN=C(C=C)C1=O | C=Cc1nsn(CC)c1=O | false | CCC1CCC(CC)C1C | O=c1cns[nH]1 | 156.21 | 42.139 | 0.9677 | 4 | 0 | 18 | 34.89 |
CC1C2CC1(O)S(=O)(=O)N2 | CC1C2CC1(O)S(=O)(=O)N2 | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)NC2CC1C2 | 163.198 | 34.5743 | -0.9836 | 3 | 2 | 19 | 66.4 |
CCCC(C)OS(C)(=O)=O | CCCC(C)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.242 | 40.2988 | 1.1512 | 3 | 0 | 24 | 43.37 |
|
CCOC1=C(N)C(Cl)=CO1 | CCOc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 39.2994 | 1.9139 | 3 | 1 | 18 | 48.39 |
CC(CS(N)(=O)=O)C1CO1 | CC(CS(N)(=O)=O)C1CO1 | true | CC(CC(C)(C)C)C1CC1 | C1CO1 | 165.214 | 36.8782 | -0.6902 | 3 | 1 | 21 | 72.69 |
OC1(CC1)S(=O)(=O)CC#C | C#CCS(=O)(=O)C1(O)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 160.194 | 36.8036 | -0.4832 | 3 | 1 | 18 | 54.37 |
NC1=NC=C(Cl)C(=O)C=C1 | Nc1ccc(=O)c(Cl)cn1 | false | CC1CCC(C)C(C)CC1 | O=c1cccncc1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
NN=CC1=CSC=C1CO | NN=Cc1cscc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 42.0232 | 0.533 | 4 | 2 | 18 | 58.61 |
NC1=NC(=CS1)C1CCC1 | Nc1nc(C2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2CCC2)cs1 | 154.238 | 43.1184 | 1.9928 | 3 | 1 | 20 | 38.91 |
CC1=C(CNC=O)SN=C1 | Cc1cnsc1CNC=O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 39.7547 | 0.69752 | 3 | 1 | 18 | 41.99 |
CCS(=O)(=O)C1CCCO1 | CCS(=O)(=O)C1CCCO1 | true | CCC(C)(C)C1CCCC1 | C1CCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CCC1=CN=C(S1)C(C)O | CCc1cnc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
N#CCC1=C2NCC2=CS1 | N#CCc1scc2c1NC2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 150.206 | 40.9627 | 1.73968 | 3 | 1 | 16 | 35.82 |
CC1=C(N)C(=O)SN1N=C | C=Nn1sc(=O)c(N)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 157.198 | 42.6754 | 0.26412 | 5 | 1 | 17 | 60.38 |
CCC1=CSN(N=C)C1=N | C=Nn1scc(CC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 155.226 | 42.4887 | 1.05517 | 4 | 1 | 19 | 41.14 |
CS(=O)(=O)C1=CNOC1=N | CS(=O)(=O)c1c[nH]oc1=N | false | CC1CCCC1C(C)(C)C | N=c1cc[nH]o1 | 162.17 | 32.0232 | -0.50933 | 4 | 2 | 16 | 86.92 |
S=C(NC1COC1)N1CC1 | S=C(NC1COC1)N1CC1 | true | CC(CC1CCC1)C1CC1 | S=C(NC1COC1)N1CC1 | 158.226 | 41.9137 | -0.4247 | 2 | 1 | 20 | 24.27 |
CC=C1C=CCCS1(=O)=O | CC=C1C=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=CCCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC1N=C(NS1(=O)=O)C#C | C#CC1=NC(C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CN=CN1 | 158.182 | 37.7855 | -0.7029 | 3 | 1 | 16 | 58.53 |
OC(C#C)S(=O)(=O)CC=O | C#CC(O)S(=O)(=O)CC=O | false | CCCC(C)(C)C(C)CC | 162.166 | 34.6906 | -1.4483 | 4 | 1 | 16 | 71.44 |
|
CCNC1=C(C)SC(C)=C1 | CCNc1cc(C)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.266 | 47.9567 | 2.79674 | 2 | 1 | 23 | 12.03 |
CC1=CC(Cl)=C(O)C=C1N | Cc1cc(Cl)c(O)cc1N | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
CC12CCC(NC1)S2(=O)=O | CC12CCC(NC1)S2(=O)=O | true | CC12CCC(CC1)C2(C)C | O=S1(=O)C2CCC1NC2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CC1(C)C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)C1(C)C | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.