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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C2C(N)=NSC2=CO1
|
Nc1nsc2coc(N)c12
| false |
CC1CCC2CCC(C)C12
|
c1nsc2cocc12
| 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CCC(=NOC)S(N)(=O)=O
|
CCC(=NOC)S(N)(=O)=O
| true |
CCCC(CC)C(C)(C)C
| 166.202 | 37.8422 | -0.3552 | 4 | 1 | 20 | 81.75 |
|
N=CNC1=CN=C(S1)C#N
|
N#Cc1ncc(NC=N)s1
| false |
CCCC1CCC(CC)C1
|
c1cscn1
| 152.182 | 39.2354 | 1.03375 | 4 | 2 | 14 | 72.56 |
OC1CC(=C)C2=C1SC=C2
|
C=C1CC(O)c2sccc21
| false |
CC1CC(C)C2CCCC12
|
C=C1CCc2sccc21
| 152.218 | 42.9298 | 2.1984 | 2 | 1 | 18 | 20.23 |
CC(=NN)C1=NC(O)=CS1
|
CC(=NN)c1nc(O)cs1
| false |
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.198 | 40.1772 | 0.5314 | 5 | 2 | 17 | 71.5 |
C=CNS(=O)(=O)OCC#C
|
C#CCOS(=O)(=O)NC=C
| false |
CCCCC(C)(C)CCC
| 161.182 | 37.0375 | -0.3859 | 3 | 1 | 17 | 55.4 |
|
O=C1C=C2NC(=S)NC2=C1
|
O=C1C=c2[nH]c(=S)[nH]c2=C1
| false |
CC1CC2CC(C)CC2C1
|
O=C1C=c2[nH]c(=S)[nH]c2=C1
| 152.178 | 39.1644 | -0.78401 | 2 | 2 | 14 | 48.65 |
CC1(O)CNC2=CSN=C12
|
CC1(O)CNc2csnc21
| false |
CC1(C)CCC2CCCC21
|
c1snc2c1NCC2
| 156.21 | 40.1745 | 0.7761 | 4 | 2 | 18 | 45.15 |
C=CCCC1CS(=O)(=O)C1
|
C=CCCC1CS(=O)(=O)C1
| true |
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCC1
| 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CC=C(CN)CS(O)(=O)=O
|
CC=C(CN)CS(=O)(=O)O
| false |
CCC(CC)CC(C)(C)C
| 165.214 | 39.227 | -0.2208 | 3 | 2 | 21 | 80.39 |
|
C1OC1C=CC1=CC=CS1
|
C(=CC1CO1)c1cccs1
| false |
C1CCC(CCC2CC2)C1
|
C(=CC1CO1)c1cccs1
| 152.218 | 43.093 | 2.1601 | 2 | 0 | 18 | 12.53 |
N=C1NC(=S)N2C(C#C)C12
|
C#CC1C2C(=N)NC(=S)N12
| false |
CCC1C2C(C)CC(C)C12
|
N=C1NC(=S)N2CC12
| 151.194 | 41.7084 | -0.46223 | 2 | 2 | 15 | 38.89 |
O=S1(=O)C2OC2C=C1C#N
|
N#CC1=CC2OC2S1(=O)=O
| false |
CCC1CC2CC2C1(C)C
|
O=S1(=O)C=CC2OC21
| 157.15 | 31.2768 | -0.45282 | 4 | 0 | 13 | 70.46 |
CC1=C(C)C2=C(OCC2)S1
|
Cc1sc2c(c1C)CCO2
| false |
CC1CC2CCCC2C1C
|
c1cc2c(s1)OCC2
| 154.234 | 42.992 | 2.29984 | 2 | 0 | 20 | 9.23 |
CC1OC(=O)C2=CSN=C12
|
CC1OC(=O)c2csnc21
| false |
CC1CC(C)C2CCCC12
|
O=C1OCc2nscc21
| 155.178 | 35.9445 | 1.3745 | 4 | 0 | 15 | 39.19 |
CC#CC(C)C1=CC=NS1
|
CC#CC(C)c1ccns1
| false |
CCCC(C)C1CCCC1
|
c1cnsc1
| 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
CN1C(C)=CC(Cl)=CC1=O
|
Cc1cc(Cl)cc(=O)n1C
| false |
CC1CC(C)C(C)C(C)C1
|
O=c1cccc[nH]1
| 157.6 | 41.43 | 1.34712 | 2 | 0 | 18 | 22 |
CC=C1CCC2=C1C=CS2
|
CC=C1CCc2sccc21
| false |
CCC1CCC2CCCC12
|
C=C1CCc2sccc21
| 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
COC1=NSC(CC=C)=N1
|
C=CCc1nc(OC)ns1
| false |
CCCC1CCC(CC)C1
|
c1ncsn1
| 156.21 | 40.362 | 1.2752 | 4 | 0 | 18 | 35.01 |
CN1C(C=C)C=CNC1=S
|
C=CC1C=CNC(=S)N1C
| false |
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 154.238 | 46.6217 | 0.8746 | 1 | 1 | 20 | 15.27 |
CN(C)C1=CSN(C)C1=N
|
CN(C)c1csn(C)c1=N
| false |
CC(C)C1CCC(C)C1C
|
N=c1ccs[nH]1
| 157.242 | 43.4717 | 0.63207 | 4 | 1 | 21 | 32.02 |
CC1(C)OCS(=O)(=O)C1=O
|
CC1(C)OCS(=O)(=O)C1=O
| true |
CC1C(C)(C)CCC1(C)C
|
O=C1COCS1(=O)=O
| 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CCC1=C(SC=C1)C1CO1
|
CCc1ccsc1C1CO1
| false |
CCC1CCCC1C1CC1
|
c1csc(C2CO2)c1
| 154.234 | 42.39 | 2.3818 | 2 | 0 | 20 | 12.53 |
CNCC(=C)C1=CC=NS1
|
C=C(CNC)c1ccns1
| false |
CCCC(C)C1CCCC1
|
c1cnsc1
| 154.238 | 45.0747 | 1.3757 | 3 | 1 | 20 | 24.92 |
C=COC=CC1=CC=NS1
|
C=COC=Cc1ccns1
| false |
CCCCCC1CCCC1
|
c1cnsc1
| 153.206 | 42.43 | 2.2739 | 3 | 0 | 17 | 22.12 |
CCNCCS(=O)(=O)OC
|
CCNCCS(=O)(=O)OC
| true |
CCCCCC(C)(C)CC
| 167.23 | 39.3395 | -0.4279 | 4 | 1 | 23 | 55.4 |
|
CC1=NCC(=O)NC(=S)N1
|
CC1=NCC(=O)NC(=S)N1
| true |
CC1CCC(C)CC(C)C1
|
O=C1CN=CNC(=S)N1
| 157.198 | 41.8524 | -0.5909 | 3 | 2 | 17 | 53.49 |
CC1=CN(O)C2=CSN=C12
|
Cc1cn(O)c2csnc12
| false |
CC1CC(C)C2CCCC12
|
c1cc2nscc2[nH]1
| 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC1NCC1C1=CSC=C1
|
CC1NCC1c1ccsc1
| false |
CC1CCC1C1CCCC1
|
c1cc(C2CNC2)cs1
| 153.25 | 44.5247 | 1.8234 | 2 | 1 | 21 | 12.03 |
O=S(=O)(CC1CO1)C1CC1
|
O=S(=O)(CC1CO1)C1CC1
| true |
CC(C)(CC1CC1)C1CC1
|
O=S(=O)(CC1CO1)C1CC1
| 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 46.67 |
NC=C(CC#C)S(O)(=O)=O
|
C#CCC(=CN)S(=O)(=O)O
| false |
CCCC(CC)C(C)(C)C
| 161.182 | 37.269 | -0.3024 | 3 | 2 | 17 | 80.39 |
|
CC1=C(Cl)C(=N)C=CN=C1
|
Cc1cnccc(=N)c1Cl
| false |
CC1CCCCC(C)C1C
|
N=c1cccncc1
| 154.6 | 39.8387 | 1.52289 | 2 | 1 | 17 | 36.74 |
ON=C1CN=C2C=CSN12
|
ON=C1CN=C2C=CSN21
| false |
CCC1CCC2CCCC12
|
N=C1CN=C2C=CSN12
| 155.182 | 40.0935 | 0.6637 | 4 | 1 | 15 | 48.19 |
CC1(N)CCC2=C1SC=C2
|
CC1(N)CCc2ccsc21
| false |
CC1(C)CCC2CCCC21
|
c1cc2c(s1)CCC2
| 153.25 | 44.1794 | 1.8682 | 2 | 1 | 21 | 26.02 |
CC=C(C)N(C=C)C(N)=S
|
C=CN(C(N)=S)C(C)=CC
| false |
CCC(C)C(CC)C(C)C
| 156.254 | 48.2524 | 1.5992 | 1 | 1 | 22 | 29.26 |
|
CC(=O)N1C=CC(Cl)=C1N
|
CC(=O)n1ccc(Cl)c1N
| false |
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 158.588 | 40.1549 | 1.3838 | 3 | 1 | 17 | 48.02 |
CC1=C(NC=O)C(C)=NS1
|
Cc1nsc(C)c1NC=O
| false |
CCCC1C(C)CCC1C
|
c1cnsc1
| 156.21 | 41.2747 | 1.32824 | 3 | 1 | 18 | 41.99 |
C1ON=C2SNC=C2C=C1
|
C1=CC2=CNSC2=NOC1
| false |
C1CCC2CCCC2CC1
|
C1=CC2=CNSC2=NOC1
| 154.194 | 41.3367 | 1.0216 | 4 | 1 | 16 | 33.62 |
NNC(=S)N1C2CC=CC12
|
NNC(=S)N1C2C=CCC21
| false |
CCC(C)C1C2CCCC21
|
C1=CC2NC2C1
| 155.226 | 43.0931 | -0.2527 | 2 | 2 | 19 | 41.06 |
CCC1=CN=C(S1)C(N)=N
|
CCc1cnc(C(=N)N)s1
| false |
CCC1CCC(C(C)C)C1
|
c1cscn1
| 155.226 | 42.5081 | 0.98957 | 3 | 2 | 19 | 62.76 |
O1N=CN=C1C1=NSC=C1
|
c1noc(-c2ccsn2)n1
| false |
C1CCC(C2CCCC2)C1
|
c1noc(-c2ccsn2)n1
| 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC(CCO)C1=CN=NS1
|
CC(CCO)c1cnns1
| false |
CCCC(C)C1CCCC1
|
c1csnn1
| 158.226 | 40.0268 | 1.024 | 4 | 1 | 20 | 46.01 |
OCC=CS(=O)(=O)CC#N
|
N#CCS(=O)(=O)C=CCO
| false |
CCCCC(C)(C)CCC
| 161.182 | 35.6256 | -0.56922 | 4 | 1 | 17 | 78.16 |
|
O=S1(=O)CCC2(CO2)C=C1
|
O=S1(=O)C=CC2(CC1)CO2
| false |
CC1(C)CCC2(CC1)CC2
|
O=S1(=O)C=CC2(CC1)CO2
| 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 46.67 |
CC1NC1S(=O)(=O)C(N)=O
|
CC1NC1S(=O)(=O)C(N)=O
| true |
CC1CC1C(C)(C)C(C)C
|
C1CN1
| 164.186 | 34.8889 | -1.2023 | 4 | 2 | 18 | 99.17 |
NS(=O)(=O)CC1=CC=NO1
|
NS(=O)(=O)Cc1ccno1
| false |
CC(C)(C)CC1CCCC1
|
c1cnoc1
| 162.17 | 33.3142 | -0.5369 | 4 | 1 | 16 | 86.19 |
NCCC1=C(CN)SC=C1
|
NCCc1ccsc1CN
| false |
CCCC1CCCC1CC
|
c1ccsc1
| 156.254 | 44.9688 | 0.708 | 3 | 2 | 22 | 52.04 |
NC(CO)C1=CSN=C1N
|
Nc1nscc1C(N)CO
| false |
CCC(C)C1CCCC1C
|
c1cnsc1
| 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
CC(C)=CS(=O)(=O)C(C)=O
|
CC(=O)S(=O)(=O)C=C(C)C
| false |
CC(C)CC(C)(C)C(C)C
| 162.21 | 39.0318 | 0.8714 | 3 | 0 | 20 | 51.21 |
|
C=CC1OC=CNS1(=O)=O
|
C=CC1OC=CNS1(=O)=O
| true |
CCC1CCCCC1(C)C
|
O=S1(=O)COC=CN1
| 161.182 | 36.2655 | -0.0807 | 3 | 1 | 17 | 55.4 |
CC1NC1C1=C(C)N=NS1
|
Cc1nnsc1C1NC1C
| false |
CC1CCCC1C1CC1C
|
c1nnsc1C1CN1
| 155.226 | 39.9847 | 0.87932 | 4 | 1 | 19 | 47.72 |
CC1CC1C1=NOC(=O)S1
|
CC1CC1c1noc(=O)s1
| false |
CC1CCC(C2CC2C)C1
|
O=c1onc(C2CC2)s1
| 157.194 | 37.172 | 1.2197 | 4 | 0 | 17 | 43.1 |
CC1=CC(OCC=O)=CS1
|
Cc1cc(OCC=O)cs1
| false |
CCCCC1CCC(C)C1
|
c1ccsc1
| 156.206 | 40.615 | 1.63422 | 3 | 0 | 18 | 26.3 |
C=C1CNC(C#C)S1(=O)=O
|
C#CC1NCC(=C)S1(=O)=O
| false |
CCC1CCC(C)C1(C)C
|
C=C1CNCS1(=O)=O
| 157.194 | 38.6835 | -0.5226 | 3 | 1 | 17 | 46.17 |
CNC(C#C)C1=CSC=N1
|
C#CC(NC)c1cscn1
| false |
CCC(CC)C1CCCC1
|
c1cscn1
| 152.222 | 42.7477 | 1.0368 | 3 | 1 | 18 | 24.92 |
CCN(C(C)=O)C(=S)NN
|
CCN(C(C)=O)C(=S)NN
| true |
CCC(C)C(CC)C(C)C
| 161.23 | 42.9821 | -0.397 | 3 | 2 | 21 | 58.36 |
|
S=C1NC=CC2CC=NN12
|
S=C1NC=CC2CC=NN12
| true |
CC1CCCC2CCCC12
|
S=C1NC=CC2CC=NN12
| 153.21 | 43.6097 | 0.4483 | 2 | 1 | 17 | 27.63 |
ON1CC=CC(=C)S1(=O)=O
|
C=C1C=CCN(O)S1(=O)=O
| false |
CC1CCCC(C)C1(C)C
|
C=C1C=CCNS1(=O)=O
| 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
NC(=S)N1C2CC1C1OC21
|
NC(=S)N1C2CC1C1OC12
| false |
CC(C)C1C2CC1C1CC12
|
C1C2NC1C1OC21
| 156.21 | 39.4784 | -0.5461 | 2 | 1 | 18 | 41.79 |
O=C1NC2=C(CCOC2)S1
|
O=c1[nH]c2c(s1)CCOC2
| false |
CC1CC2CCCCC2C1
|
O=c1[nH]c2c(s1)CCOC2
| 157.194 | 38.2997 | 0.5091 | 3 | 1 | 17 | 42.09 |
NC1=C(SC(CO)=C1)C=O
|
Nc1cc(CO)sc1C=O
| false |
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
NC(=S)N1NCC(=C1)C#C
|
C#CC1=CN(C(N)=S)NC1
| false |
CCC1CCC(C(C)C)C1
|
C1=CNNC1
| 153.21 | 43.5431 | -0.4327 | 2 | 2 | 17 | 41.29 |
O=C1CC2=NSC=C2CO1
|
O=C1Cc2nscc2CO1
| false |
CC1CCC2CCCC2C1
|
O=C1Cc2nscc2CO1
| 155.178 | 35.614 | 0.7424 | 4 | 0 | 15 | 39.19 |
ON=C1SC2=C(CCC2)S1
|
ON=c1sc2c(s1)CCC2
| false |
CCC1CC2CCCC2C1
|
N=c1sc2c(s1)CCC2
| 173.262 | 41.5705 | 1.5882 | 4 | 1 | 17 | 32.59 |
CC12OCC(C=C1)S2(=O)=O
|
CC12C=CC(CO1)S2(=O)=O
| false |
CC12CCC(CC1)C2(C)C
|
O=S1(=O)C2C=CC1OC2
| 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC1=C(C)C(C)=C(S1)C#C
|
C#Cc1sc(C)c(C)c1C
| false |
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 150.246 | 46.465 | 2.65466 | 1 | 0 | 20 | 0 |
O=S1(=O)CC2(CCC2)C=C1
|
O=S1(=O)C=CC2(CCC2)C1
| false |
CC1(C)CCC2(CCC2)C1
|
O=S1(=O)C=CC2(CCC2)C1
| 158.222 | 39.2108 | 1.0988 | 2 | 0 | 20 | 34.14 |
CCC1(N)CC1NC(N)=S
|
CCC1(N)CC1NC(N)=S
| true |
CCC1(C)CC1CC(C)C
|
C1CC1
| 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
NC1COC2=C1C(N)=NS2
|
Nc1nsc2c1C(N)CO2
| false |
CC1CCC2CCC(C)C12
|
c1nsc2c1CCO2
| 157.198 | 38.9498 | 0.1175 | 5 | 2 | 17 | 74.16 |
C=CC1CCNS(=O)(=O)N1
|
C=CC1CCNS(=O)(=O)N1
| true |
CCC1CCCC(C)(C)C1
|
O=S1(=O)NCCCN1
| 162.214 | 38.6602 | -0.6313 | 2 | 2 | 20 | 58.2 |
CC1OCC2=C1C(O)=CS2
|
CC1OCc2scc(O)c21
| false |
CC1CCC2CCC(C)C12
|
c1cc2c(s1)COC2
| 156.206 | 39.1878 | 2.0449 | 3 | 1 | 18 | 29.46 |
NC1=C2C(=O)C=NC2=NS1
|
Nc1snc2c1C(=O)C=N2
| false |
CC1CCC2CCC(C)C12
|
O=C1C=Nc2nscc21
| 153.166 | 39.0089 | 0.6239 | 5 | 1 | 13 | 68.34 |
O=S1(=O)CCOC=NN=C1
|
O=S1(=O)C=NN=COCC1
| false |
CC1(C)CCCCCCC1
|
O=S1(=O)C=NN=COCC1
| 162.17 | 36.7228 | -0.597 | 5 | 0 | 16 | 68.09 |
CC12CN1C(=S)NC2C=O
|
CC12CN1C(=S)NC2C=O
| true |
CCC1CC(C)C2CC12C
|
S=C1NCC2CN12
| 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
CON1C=CC(Cl)=C1CN
|
COn1ccc(Cl)c1CN
| false |
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 160.604 | 39.8374 | 0.6586 | 3 | 1 | 19 | 40.18 |
CC1C=NNC2=NSC=C12
|
CC1C=NNc2nscc21
| false |
CC1CCCC2CCCC12
|
C1=NNc2nscc2C1
| 153.21 | 42.6437 | 1.6579 | 4 | 1 | 17 | 37.28 |
CC1(CC1)C1=NSC(=O)S1
|
CC1(c2nsc(=O)s2)CC1
| false |
CC1CCC(C2(C)CC2)C1
|
O=c1snc(C2CC2)s1
| 173.262 | 42.847 | 1.6163 | 4 | 0 | 17 | 29.96 |
CC1=C(Cl)C2=C(S1)N=CS2
|
Cc1sc2ncsc2c1Cl
| false |
CC1CC2CCCC2C1C
|
c1nc2sccc2s1
| 189.692 | 47.244 | 3.31962 | 3 | 0 | 14 | 12.89 |
CC(C(N)=O)C1=CN=NS1
|
CC(C(N)=O)c1cnns1
| false |
CC(C)C(C)C1CCCC1
|
c1csnn1
| 157.198 | 37.5184 | 0.1269 | 4 | 1 | 17 | 68.87 |
CC=CCC(=C)NC(N)=S
|
C=C(CC=CC)NC(N)=S
| false |
CCCCC(C)CC(C)C
| 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 |
|
CC(C)N1CC(=N)NC1=S
|
CC(C)N1CC(=N)NC1=S
| true |
CC1CC(C)C(C(C)C)C1
|
N=C1CNC(=S)N1
| 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CS(=O)(=O)C1=CCN=CN1
|
CS(=O)(=O)C1=CCN=CN1
| true |
CC(C)(C)C1CCCCC1
|
C1=CNC=NC1
| 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
O=CC1=CSN2C=NN=C12
|
O=Cc1csn2cnnc12
| false |
CCC1CCC2CCCC12
|
c1cc2nncn2s1
| 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
C1CN(C=N1)C1=NC=CS1
|
C1=NCCN1c1nccs1
| false |
C1CCC(C2CCCC2)C1
|
C1=NCCN1c1nccs1
| 153.21 | 42.819 | 0.9914 | 4 | 0 | 17 | 28.49 |
NS(=O)(=O)CNN=CC#C
|
C#CC=NNCS(N)(=O)=O
| false |
CCCCCCC(C)(C)C
| 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 |
|
ON=CC1CCNC(=S)N1
|
ON=CC1CCNC(=S)N1
| true |
CCCC1CCCC(C)C1
|
S=C1NCCCN1
| 159.214 | 42.4199 | -0.3172 | 3 | 3 | 19 | 56.65 |
CC1(C)OC1CS(C)(=O)=O
|
CC1(C)OC1CS(C)(=O)=O
| true |
CC(C)(C)CC1CC1(C)C
|
C1CO1
| 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
NC1=CSC(CO)=C1C#C
|
C#Cc1c(N)csc1CO
| false |
CCC1CCC(C)C1CC
|
c1ccsc1
| 153.206 | 42.5892 | 0.8039 | 3 | 2 | 17 | 46.25 |
CC1=CSC(C=CCO)=C1
|
Cc1csc(C=CCO)c1
| false |
CCCCC1CCC(C)C1
|
c1ccsc1
| 154.234 | 45.1758 | 2.06202 | 2 | 1 | 20 | 20.23 |
CC1(C)COC2=NSC=C12
|
CC1(C)COc2nscc21
| false |
CC1(C)CCC2CCCC21
|
c1snc2c1CCO2
| 155.222 | 40.635 | 1.8131 | 3 | 0 | 19 | 22.12 |
NC(=O)CC1=CC(O)=CS1
|
NC(=O)Cc1cc(O)cs1
| false |
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.194 | 38.8822 | 0.4815 | 3 | 2 | 17 | 63.32 |
CCC(O)C1=NC(=N)NS1
|
CCC(O)c1nc(=N)[nH]s1
| false |
CCC(C)C1CCC(C)C1
|
N=c1ncs[nH]1
| 159.214 | 37.5702 | 0.39407 | 4 | 3 | 19 | 72.76 |
CC(C(C)=C)C1=NSC=N1
|
C=C(C)C(C)c1ncsn1
| false |
CC(C)C(C)C1CCCC1
|
c1ncsn1
| 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
O=S1(=O)OCC=CC=CO1
|
O=S1(=O)OC=CC=CCO1
| false |
CC1(C)CCCCCCC1
|
O=S1(=O)OC=CC=CCO1
| 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CC1NC2C1NNS2(=O)=O
|
CC1NC2C1NNS2(=O)=O
| true |
CC1CC2C1CCC2(C)C
|
O=S1(=O)NNC2CNC21
| 163.202 | 35.3649 | -1.8896 | 4 | 3 | 19 | 70.23 |
NC1=CC=C(Cl)C2=C1CC2
|
Nc1ccc(Cl)c2c1CC2
| false |
CC1CCC(C)C2CCC12
|
c1ccc2c(c1)CC2
| 153.612 | 43.2724 | 2.0208 | 1 | 1 | 18 | 26.02 |
CC(C)(C)S(=O)(=O)C1CN1
|
CC(C)(C)S(=O)(=O)C1CN1
| true |
CC(C)(C)C(C)(C)C1CC1
|
C1CN1
| 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 56.08 |
CC1=NN=C2CS(=O)(=O)N12
|
Cc1nnc2n1S(=O)(=O)C2
| false |
CC1CCC2CC(C)(C)C12
|
O=S1(=O)Cc2nncn21
| 159.17 | 32.7808 | -0.72198 | 5 | 0 | 15 | 64.85 |
ClC1=C2CS(=O)(=O)N2C=C1
|
O=S1(=O)Cc2c(Cl)ccn21
| false |
CC1CCC2C1CC2(C)C
|
O=S1(=O)Cc2cccn21
| 177.612 | 37.4638 | 0.833 | 3 | 0 | 14 | 39.07 |
CC1COC2=C(O1)SC=N2
|
CC1COc2ncsc2O1
| false |
CC1CCC2CCCC2C1
|
c1nc2c(s1)OCCO2
| 157.194 | 37.699 | 1.3028 | 4 | 0 | 17 | 31.35 |
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