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(Cl)C(=N)N(O1)N=C
|
C=Nn1oc(C)c(Cl)c1=N
| false |
CCC1CC(C)C(C)C1C
|
N=c1cco[nH]1
| 159.576 | 37.2467 | 0.98609 | 4 | 1 | 16 | 54.28 |
CN=C1SC=C2C=NON12
|
CN=c1scc2cnon12
| false |
CCC1CCC2CCCC12
|
N=c1scc2cnon12
| 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
N=C1NCCC2=CSN=C12
|
N=C1NCCc2csnc21
| false |
CC1CCCC2CCCC12
|
N=C1NCCc2csnc21
| 153.21 | 40.6494 | 0.61417 | 3 | 2 | 17 | 48.77 |
CC1=NSC(CO)=C1CN
|
Cc1nsc(CO)c1CN
| false |
CCC1CCC(C)C1CC
|
c1cnsc1
| 158.226 | 40.6652 | 0.40252 | 4 | 2 | 20 | 59.14 |
N=CNC1=CC(C=O)=NS1
|
N=CNc1cc(C=O)ns1
| false |
CCCC1CCC(CC)C1
|
c1cnsc1
| 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
OCC1=NNS(=O)(=O)C1=C
|
C=C1C(CO)=NNS1(=O)=O
| false |
CCC1CCC(C)(C)C1C
|
C=C1C=NNS1(=O)=O
| 162.17 | 35.7163 | -1.2186 | 4 | 2 | 16 | 78.76 |
CC1=C(C)N(N=C)C(=O)S1
|
C=Nn1c(C)c(C)sc1=O
| false |
CCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 156.21 | 43 | 0.99034 | 4 | 0 | 18 | 34.36 |
CN1C=C(C)OCS1(=O)=O
|
CC1=CN(C)S(=O)(=O)CO1
| false |
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)COC=CN1
| 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
C=CC1OS(=O)(=O)NC=C1
|
C=CC1C=CNS(=O)(=O)O1
| false |
CCC1CCCC(C)(C)C1
|
O=S1(=O)NC=CCO1
| 161.182 | 36.2655 | -0.0807 | 3 | 1 | 17 | 55.4 |
O=S1(=O)CC2C3NC3CC12
|
O=S1(=O)CC2C3NC3CC21
| false |
CC1(C)CC2C3CC3CC21
|
O=S1(=O)CC2C3NC3CC21
| 159.21 | 36.3935 | -0.8563 | 3 | 1 | 19 | 56.08 |
CC1=NSC2=C1COC=C2
|
Cc1nsc2c1COC=C2
| false |
CC1CCC2CCCCC12
|
C1=Cc2sncc2CO1
| 153.206 | 40.674 | 1.95242 | 3 | 0 | 17 | 22.12 |
CC1COCS(=O)(=O)CN1
|
CC1COCS(=O)(=O)CN1
| true |
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNCCOC1
| 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
CON=C(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)=NOC
| false |
CCCC(C)C(C)(C)CC
| 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 |
|
C=CC1=NSC(=C1)C1CN1
|
C=Cc1cc(C2CN2)sn1
| false |
CCC1CCC(C2CC2)C1
|
c1cc(C2CN2)sn1
| 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 34.83 |
CC1=CNC(C(N)=O)=C1Cl
|
Cc1c[nH]c(C(N)=O)c1Cl
| false |
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 158.588 | 39.0576 | 1.07542 | 1 | 2 | 17 | 58.88 |
C=CC=C1CNS(=O)(=O)N1
|
C=CC=C1CNS(=O)(=O)N1
| true |
CCCC1CCC(C)(C)C1
|
C=C1CNS(=O)(=O)N1
| 160.198 | 38.3382 | -0.5061 | 2 | 2 | 18 | 58.2 |
OCC1CNNC(=S)NC1
|
OCC1CNNC(=S)NC1
| true |
CCC1CCCC(C)CC1
|
S=C1NCCCNN1
| 161.23 | 42.3149 | -1.4228 | 3 | 4 | 21 | 56.32 |
O=S1(=O)CC2CC(CN2)N1
|
O=S1(=O)CC2CC(CN2)N1
| true |
CC1(C)CC2CCC(C2)C1
|
O=S1(=O)CC2CC(CN2)N1
| 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
NC=C(C#N)C1=NN=CS1
|
N#CC(=CN)c1nncs1
| false |
CCC(CC)C1CCCC1
|
c1nncs1
| 152.182 | 37.6864 | 0.36128 | 5 | 1 | 14 | 75.59 |
NC1=C(NC(=S)NC1)C=O
|
NC1=C(C=O)NC(=S)NC1
| false |
CCC1CC(C)CCC1C
|
S=C1NC=CCN1
| 157.198 | 41.0138 | -1.1667 | 3 | 3 | 17 | 67.15 |
NC(=O)C1CNCS1(=O)=O
|
NC(=O)C1CNCS1(=O)=O
| true |
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCNC1
| 164.186 | 34.7719 | -2.1842 | 4 | 2 | 18 | 89.26 |
NC1=C2OCOCC2=CS1
|
Nc1scc2c1OCOC2
| false |
CC1CCC2CCCCC12
|
c1scc2c1COCO2
| 157.194 | 39.0154 | 1.1968 | 4 | 1 | 17 | 44.48 |
N=C(C#N)N1C=CSC1=N
|
N#CC(=N)n1ccsc1=N
| false |
CCC(C)C1CCCC1C
|
N=c1[nH]ccs1
| 152.182 | 36.9014 | 0.37802 | 5 | 2 | 14 | 76.42 |
CC1CN1NC1=NSC=C1
|
CC1CN1Nc1ccsn1
| false |
CC1CC1CC1CCCC1
|
c1cc(NN2CC2)ns1
| 155.226 | 41.9047 | 1.1741 | 4 | 1 | 19 | 27.93 |
C1C2CC3=C(CN12)SN=C3
|
c1nsc2c1CC1CN1C2
| false |
C1CC2CC3CC3CC2C1
|
c1nsc2c1CC1CN1C2
| 152.222 | 40.016 | 0.8834 | 3 | 0 | 18 | 15.9 |
CNC1=C(Cl)C(O)=C(C)O1
|
CNc1oc(C)c(O)c1Cl
| false |
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 161.588 | 39.6665 | 1.98872 | 3 | 2 | 18 | 45.4 |
OCC=NN1C=CSC1=N
|
N=c1sccn1N=CCO
| false |
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 157.198 | 39.1395 | -0.14473 | 5 | 2 | 17 | 61.37 |
CN(C=O)C1=C(C)N=CS1
|
Cc1ncsc1N(C)C=O
| false |
CCC(C)C1CCCC1C
|
c1cscn1
| 156.21 | 41.318 | 1.04412 | 3 | 0 | 18 | 33.2 |
C1CC11CCC2=CSN=C12
|
c1snc2c1CCC21CC1
| false |
C1CC2CCC3(CC3)C2C1
|
c1snc2c1CCC21CC1
| 151.234 | 41.347 | 2.1209 | 2 | 0 | 19 | 12.89 |
O=S1(=O)COCC(C1)C#N
|
N#CC1COCS(=O)(=O)C1
| false |
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCCOC1
| 161.182 | 33.7088 | -0.47132 | 4 | 0 | 17 | 67.16 |
O=S1(=O)CC2OCC=CC12
|
O=S1(=O)CC2OCC=CC21
| false |
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2OCC=CC21
| 160.194 | 36.4548 | -0.2616 | 3 | 0 | 18 | 43.37 |
NN=CC1=C(C=CS1)C#C
|
C#Cc1ccsc1C=NN
| false |
CCCC1CCCC1CC
|
c1ccsc1
| 150.206 | 44.0354 | 1.022 | 3 | 1 | 16 | 38.38 |
CC(CONC(N)=S)C=C
|
C=CC(C)CONC(N)=S
| false |
CCC(C)CCCC(C)C
| 160.242 | 45.2341 | 0.5733 | 2 | 2 | 22 | 47.28 |
|
CC1ONC(=S)N(N)C1C
|
CC1ONC(=S)N(N)C1C
| true |
CC1CCC(C)C(C)C1C
|
S=C1NCCON1
| 161.23 | 41.7691 | -0.2412 | 3 | 2 | 21 | 50.52 |
CC1C2CN2NC(=S)N1O
|
CC1C2CN2NC(=S)N1O
| true |
CC1CC2CC2C(C)C1C
|
S=C1NCC2CN2N1
| 159.214 | 39.3152 | -0.4466 | 3 | 2 | 19 | 38.51 |
CC(CNC(N)=S)=CCN
|
CC(=CCN)CNC(N)=S
| false |
CCCC(C)CCC(C)C
| 159.258 | 47.5995 | -0.2754 | 2 | 3 | 23 | 64.07 |
|
O=S1(=O)CC2OC=COC12
|
O=S1(=O)CC2OC=COC21
| false |
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2OC=COC21
| 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
COC1(CS(=O)(=O)C1)C=C
|
C=CC1(OC)CS(=O)(=O)C1
| false |
CCC1(CC)CC(C)(C)C1
|
O=S1(=O)CCC1
| 162.21 | 38.5908 | -0.014 | 3 | 0 | 20 | 43.37 |
CC(C#C)C1=C(C)N=CS1
|
C#CC(C)c1scnc1C
| false |
CCC(C)C1CCCC1C
|
c1cscn1
| 151.234 | 44.099 | 2.18822 | 2 | 0 | 19 | 12.89 |
CC1OS(=O)(=O)C(=C)C1N
|
C=C1C(N)C(C)OS1(=O)=O
| false |
CC1CC(C)(C)C(C)C1C
|
C=C1CCOS1(=O)=O
| 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
CC1=CC=C(S1)C1COC1
|
Cc1ccc(C2COC2)s1
| false |
CC1CCC(C2CCC2)C1
|
c1csc(C2COC2)c1
| 154.234 | 42.616 | 2.17032 | 2 | 0 | 20 | 9.23 |
CCC1=C(N)C(O)=C(C)S1
|
CCc1sc(C)c(O)c1N
| false |
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 157.238 | 44.5112 | 1.90672 | 3 | 2 | 21 | 46.25 |
CC(C)=CN1C=C(Cl)C=N1
|
CC(C)=Cn1cc(Cl)cn1
| false |
CC(C)CC1CCC(C)C1
|
c1cn[nH]c1
| 156.616 | 42.858 | 2.4172 | 2 | 0 | 19 | 17.82 |
CC1CCCC=CS1(=O)=O
|
CC1CCCC=CS1(=O)=O
| true |
CC1CCCCCC1(C)C
|
O=S1(=O)C=CCCCC1
| 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
NCC1CN=C2SNC=C12
|
NCC1CN=C2SNC=C21
| false |
CCC1CCC2CCCC12
|
C1=C2CCN=C2SN1
| 155.226 | 43.6561 | 0.1087 | 4 | 2 | 19 | 50.41 |
COC1=CC(=NC)N(C)S1
|
CN=c1cc(OC)sn1C
| false |
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 158.226 | 41.329 | 0.6257 | 4 | 0 | 20 | 26.52 |
C#CC#CCC1=NN=CS1
|
C#CC#CCc1nncs1
| false |
CCCCCC1CCCC1
|
c1nncs1
| 148.19 | 40.222 | 0.7172 | 3 | 0 | 14 | 25.78 |
CC1=C(N)C(Cl)=C(S1)C=C
|
C=Cc1sc(C)c(N)c1Cl
| false |
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 173.668 | 48.5694 | 2.93512 | 2 | 1 | 18 | 26.02 |
CC1CS(=O)(=O)C2CCC12
|
CC1CS(=O)(=O)C2CCC12
| true |
CC1CC(C)(C)C2CCC12
|
O=S1(=O)CCC2CCC21
| 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
O=S1(=O)C2CNC1C=CC2
|
O=S1(=O)C2CC=CC1NC2
| false |
CC1(C)C2CCCC1CC2
|
O=S1(=O)C2CC=CC1NC2
| 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CC1=C(Cl)C(=O)N=CC=N1
|
Cc1nccnc(=O)c1Cl
| false |
CC1CCCCC(C)C1C
|
O=c1ccnccn1
| 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
NC(=S)NC(=C)C#CC#C
|
C#CC#CC(=C)NC(N)=S
| false |
CCCCC(C)CC(C)C
| 150.206 | 45.6701 | -0.0301 | 1 | 2 | 16 | 38.05 |
|
NC1=CC2=C(O1)C(=N)SN2
|
N=c1s[nH]c2cc(N)oc12
| false |
CC1CC2CCC(C)C2C1
|
N=c1s[nH]c2ccoc12
| 155.182 | 38.7088 | 0.88407 | 4 | 3 | 15 | 78.8 |
CC(C)=CCC1=NC=CS1
|
CC(C)=CCc1nccs1
| false |
CC(C)CCC1CCCC1
|
c1cscn1
| 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
OC1C(=C)CC2=C1N=NS2
|
C=C1Cc2snnc2C1O
| false |
CC1CC2CCCC2C1C
|
C=C1Cc2nnsc2C1
| 154.194 | 37.7128 | 0.6838 | 4 | 1 | 16 | 46.01 |
CC1CC2OC2S(=O)(=O)C1
|
CC1CC2OC2S(=O)(=O)C1
| true |
CC1CC2CC2C(C)(C)C1
|
O=S1(=O)CCCC2OC21
| 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 46.67 |
CC1=CC2NC2S(=O)(=O)O1
|
CC1=CC2NC2S(=O)(=O)O1
| true |
CC1CC2CC2C(C)(C)C1
|
O=S1(=O)OC=CC2NC21
| 161.182 | 34.4735 | -0.4519 | 4 | 1 | 17 | 65.31 |
COC(=C)CC1=NC=NS1
|
C=C(Cc1ncns1)OC
| false |
CCC(C)CC1CCCC1
|
c1ncsn1
| 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
CC(C=C)N(C)NC(N)=S
|
C=CC(C)N(C)NC(N)=S
| false |
CCC(C)C(C)CC(C)C
| 159.258 | 47.3431 | 0.2409 | 2 | 2 | 23 | 41.29 |
|
CNCC1COS(=O)(=O)N1
|
CNCC1COS(=O)(=O)N1
| true |
CCCC1CCC(C)(C)C1
|
O=S1(=O)NCCO1
| 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
OC1=CC(CC#C)=C(O)S1
|
C#CCc1cc(O)sc1O
| false |
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.19 | 40.1856 | 1.335 | 3 | 2 | 16 | 40.46 |
CNC(CS(O)(=O)=O)C=C
|
C=CC(CS(=O)(=O)O)NC
| false |
CCC(CC)CC(C)(C)C
| 165.214 | 39.4603 | -0.3518 | 3 | 2 | 21 | 66.4 |
|
C=CC1CC2=NSC=C2O1
|
C=CC1Cc2nscc2O1
| false |
CCC1CC2CCCC2C1
|
c1snc2c1OCC2
| 153.206 | 40.431 | 1.6326 | 3 | 0 | 17 | 22.12 |
CCC(=N)NOS(C)(=O)=O
|
CCC(=N)NOS(C)(=O)=O
| true |
CCC(C)CCC(C)(C)C
| 166.202 | 37.0822 | -0.14553 | 4 | 2 | 20 | 79.25 |
|
CC1OC2=C(CN)SN=C12
|
CC1Oc2c1nsc2CN
| false |
CCC1CCC2C(C)CC12
|
c1snc2c1OC2
| 156.21 | 39.0484 | 1.0552 | 4 | 1 | 18 | 48.14 |
COC1=NC(=CS1)N1CC1
|
COc1nc(N2CC2)cs1
| false |
CCC1CCC(C2CC2)C1
|
c1nc(N2CC2)cs1
| 156.21 | 40.879 | 0.9717 | 4 | 0 | 18 | 25.13 |
O=S1(=O)OCCC2CCC12
|
O=S1(=O)OCCC2CCC21
| false |
CC1(C)CCCC2CCC21
|
O=S1(=O)OCCC2CCC21
| 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CCS(=O)(=O)COC(C)C
|
CCS(=O)(=O)COC(C)C
| true |
CCC(C)(C)CCC(C)C
| 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 |
|
ClC1=COC2=C1CC1NC21
|
Clc1coc2c1CC1NC21
| false |
CC1CCC2C1CC1CC12
|
c1cc2c(o1)C1NC1C2
| 155.584 | 37.0867 | 1.502 | 2 | 1 | 16 | 35.08 |
O=S1(=O)OC2CC1CC=C2
|
O=S1(=O)OC2C=CCC1C2
| false |
CC1(C)CC2CCCC1C2
|
O=S1(=O)OC2C=CCC1C2
| 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
C1C=NNC1C1=CC=NS1
|
C1=NNC(c2ccns2)C1
| false |
C1CCC(C2CCCC2)C1
|
C1=NNC(c2ccns2)C1
| 153.21 | 41.0997 | 1.1633 | 4 | 1 | 17 | 37.28 |
ON=CNS(=O)(=O)CC=C
|
C=CCS(=O)(=O)NC=NO
| false |
CCCCC(C)(C)CCC
| 164.186 | 37.398 | -0.4907 | 4 | 2 | 18 | 78.76 |
|
O=S1(=O)NC2(CC1C2)C#N
|
N#CC12CC(C1)S(=O)(=O)N2
| false |
CCC12CC(C1)C(C)(C)C2
|
O=S1(=O)NC2CC1C2
| 158.182 | 33.4215 | -0.65582 | 3 | 1 | 16 | 69.96 |
CCNC1=CC=C(S1)C=C
|
C=Cc1ccc(NCC)s1
| false |
CCCC1CCC(CC)C1
|
c1ccsc1
| 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
OS(=O)(=O)C1C=CCC=C1
|
O=S(=O)(O)C1C=CCC=C1
| false |
CC(C)(C)C1CCCCC1
|
C1=CCC=CC1
| 160.194 | 38.2336 | 0.7589 | 2 | 1 | 18 | 54.37 |
CCOCS(=O)(=O)C(C)=O
|
CCOCS(=O)(=O)C(C)=O
| true |
CCCCC(C)(C)C(C)C
| 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 |
|
C=CC1CC1C1=CC=NS1
|
C=CC1CC1c1ccns1
| false |
CCC1CC1C1CCCC1
|
c1cc(C2CC2)sn1
| 151.234 | 43.159 | 2.4326 | 2 | 0 | 19 | 12.89 |
OCCC1=CC(CO)=CS1
|
OCCc1cc(CO)cs1
| false |
CCCC1CCC(CC)C1
|
c1ccsc1
| 158.222 | 41.0316 | 0.7752 | 3 | 2 | 20 | 40.46 |
CS(=O)(=O)CC(N)=CC=O
|
CS(=O)(=O)CC(N)=CC=O
| true |
CCCC(C)CC(C)(C)C
| 163.198 | 38.0452 | -0.9275 | 4 | 1 | 19 | 77.23 |
|
CNC(C)(C)S(=O)(=O)NO
|
CNC(C)(C)S(=O)(=O)NO
| true |
CCC(C)(C)C(C)(C)CC
| 168.218 | 36.9807 | -0.7495 | 4 | 3 | 22 | 78.43 |
|
OC1(CC1C=C)S(O)(=O)=O
|
C=CC1CC1(O)S(=O)(=O)O
| false |
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 164.182 | 34.8024 | -0.2313 | 3 | 2 | 18 | 74.6 |
CC(O)C1=NSC(=N)N1C
|
CC(O)c1nsc(=N)n1C
| false |
CC(C)C1CCC(C)C1C
|
N=c1[nH]cns1
| 159.214 | 37.5735 | 0.01437 | 5 | 2 | 19 | 61.9 |
C=CC(=O)NC1=CN=NS1
|
C=CC(=O)Nc1cnns1
| false |
CCC(C)CC1CCCC1
|
c1csnn1
| 155.182 | 38.7357 | 0.6626 | 4 | 1 | 15 | 54.88 |
S=C1NN=CC=C(N1)C#N
|
N#CC1=CC=NNC(=S)N1
| false |
CCC1CCCCC(C)C1
|
S=C1NC=CC=NN1
| 152.182 | 41.0574 | -0.14262 | 3 | 2 | 14 | 60.21 |
O=CCN1CS(=O)(=O)N=C1
|
O=CCN1C=NS(=O)(=O)C1
| false |
CCCC1CCC(C)(C)C1
|
O=S1(=O)CNC=N1
| 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
NC(=S)NNCC1COC1
|
NC(=S)NNCC1COC1
| true |
CC(C)CCCC1CCC1
|
C1COC1
| 161.23 | 42.2328 | -1.0294 | 3 | 3 | 21 | 59.31 |
CC#CCOC1=NSN=N1
|
CC#CCOc1nnsn1
| false |
CCCCCC1CCCC1
|
c1nnsn1
| 155.182 | 36.649 | 0.3352 | 5 | 0 | 15 | 47.9 |
S=C1NOCCN1N1CC1
|
S=C1NOCCN1N1CC1
| true |
CC1CCCCC1C1CC1
|
S=C1NOCCN1N1CC1
| 159.214 | 39.9647 | -0.6613 | 3 | 1 | 19 | 27.51 |
CCC1=C2SN=CN2C=C1
|
CCc1ccn2cnsc12
| false |
CCC1CCC2CCCC12
|
c1cc2sncn2c1
| 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
OC1=C(Cl)C=CC=CC1=O
|
O=c1ccccc(Cl)c1O
| false |
CC1CCCCC(C)C1C
|
O=c1cccccc1
| 156.568 | 39.3868 | 1.4058 | 2 | 1 | 15 | 37.3 |
NN1CC(=C)N(C=O)C1=S
|
C=C1CN(N)C(=S)N1C=O
| false |
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 157.198 | 40.5344 | -0.5673 | 3 | 1 | 17 | 49.57 |
CC(=CCC=O)S(N)(=O)=O
|
CC(=CCC=O)S(N)(=O)=O
| true |
CCCCC(C)C(C)(C)C
| 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 |
|
N=C1SNC=C1CC1CO1
|
N=c1s[nH]cc1CC1CO1
| false |
CC1CCCC1CC1CC1
|
N=c1s[nH]cc1CC1CO1
| 156.21 | 37.9684 | 0.49697 | 3 | 2 | 18 | 52.17 |
NC(C1CO1)C1=NSN=C1
|
NC(c1cnsn1)C1CO1
| false |
CC(C1CCCC1)C1CC1
|
c1nsnc1CC1CO1
| 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 64.33 |
OCS(=O)(=O)CC#CC#C
|
C#CC#CCS(=O)(=O)CO
| false |
CCCCCC(C)(C)CC
| 158.178 | 37.4816 | -1.0124 | 3 | 1 | 16 | 54.37 |
|
CCC(=N)N(C)S(N)(=O)=O
|
CCC(=N)N(C)S(N)(=O)=O
| true |
CCC(C)C(C)C(C)(C)C
| 165.218 | 38.8879 | -0.49103 | 3 | 2 | 21 | 87.25 |
|
COCC(C#N)S(C)(=O)=O
|
COCC(C#N)S(C)(=O)=O
| true |
CCCC(CC)C(C)(C)C
| 163.198 | 36.1208 | -0.43042 | 4 | 0 | 19 | 67.16 |
|
CC1C2C=NN(C12)C(N)=S
|
CC1C2C=NN(C(N)=S)C12
| false |
CC(C)C1CCC2C(C)C12
|
C1=NNC2CC12
| 155.226 | 43.5584 | 0.1659 | 2 | 1 | 19 | 41.62 |
OS(=O)(=O)CC(C=C)C#N
|
C=CC(C#N)CS(=O)(=O)O
| false |
CCC(CC)CC(C)(C)C
| 161.182 | 35.7156 | 0.19998 | 3 | 1 | 17 | 78.16 |
|
CC(=C)S(=O)(=O)COC=C
|
C=COCS(=O)(=O)C(=C)C
| false |
CCCCC(C)(C)C(C)C
| 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.