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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C2=C(CC=CC1=N)C(Cl)=CS2
|
N=C1C=CCc2c(Cl)csc2N1N
| false |
CC1CCCC2C(C)CCC2C1C
|
N=C1C=CCc2ccsc2N1
| 213.693 | 56.5661 | 2.17117 | 3 | 2 | 21 | 53.11 |
CC(C#N)C(CCO)C1=CSN=C1
|
CC(C#N)C(CCO)c1cnsc1
| false |
CCCC(C(C)CC)C1CCCC1
|
c1cnsc1
| 196.275 | 51.3348 | 1.76878 | 4 | 1 | 25 | 56.91 |
CNCC1=NC(NC(C)C=C)=NS1
|
C=CC(C)Nc1nsc(CNC)n1
| false |
CCCC1CCC(CC(C)CC)C1
|
c1ncsn1
| 198.295 | 55.9544 | 1.2439 | 5 | 2 | 27 | 49.84 |
NC1=CC(Cl)=CC(=N1)C(CO)C=O
|
Nc1cc(Cl)cc(C(C=O)CO)n1
| false |
CCC(CC)C1CC(C)CC(C)C1
|
c1ccncc1
| 200.625 | 49.5502 | 0.592 | 4 | 2 | 22 | 76.21 |
CNCC(C#N)=C(N)C1=CC=CS1
|
CNCC(C#N)=C(N)c1cccs1
| false |
CCCC(CC)C(C)C1CCCC1
|
c1ccsc1
| 193.275 | 54.9661 | 1.16088 | 4 | 2 | 24 | 61.84 |
CC(C#N)=C(C)C1(C)CS(=O)(=O)C1
|
CC(C#N)=C(C)C1(C)CS(=O)(=O)C1
| true |
CCC(C)C(C)C1(C)CC(C)(C)C1
|
O=S1(=O)CCC1
| 199.275 | 50.7478 | 1.28108 | 3 | 0 | 26 | 57.93 |
COC1CNS(=O)(=O)C(CO)C1=C
|
C=C1C(OC)CNS(=O)(=O)C1CO
| false |
CCC1CCC(C)(C)C(CC)C1C
|
C=C1CCNS(=O)(=O)C1
| 207.251 | 47.7333 | -1.1485 | 4 | 2 | 26 | 75.63 |
CCC(=C)CNN=C1ONC(=O)S1
|
C=C(CC)CNN=c1o[nH]c(=O)s1
| false |
CCC(C)CCCC1CCC(C)C1
|
N=c1o[nH]c(=O)s1
| 201.251 | 50.2024 | 0.4009 | 5 | 2 | 24 | 70.39 |
ClC1=CSC(C=C)=C1C=NN1CC1
|
C=Cc1scc(Cl)c1C=NN1CC1
| false |
CCC1CCC(C)C1CCC1CC1
|
C(=NN1CC1)c1ccsc1
| 212.705 | 58.587 | 2.694 | 3 | 0 | 22 | 15.37 |
CN=C1N=C(N)C(C)=C1S(C)(=O)=O
|
CN=C1N=C(N)C(C)=C1S(C)(=O)=O
| true |
CCC1CC(C)C(C)C1C(C)(C)C
|
N=C1C=CC=N1
| 201.251 | 52.5252 | -0.2959 | 4 | 1 | 24 | 84.88 |
CC(N)CC#CC1=CSN(O)C1=N
|
CC(N)CC#Cc1csn(O)c1=N
| false |
CC(C)CCCC1CCC(C)C1C
|
N=c1ccs[nH]1
| 197.263 | 50.4926 | 0.35517 | 5 | 3 | 24 | 75.03 |
CC1NC(=O)C2C(C)S(=O)(=O)NC12
|
CC1NC(=O)C2C1NS(=O)(=O)C2C
| false |
CC1CC(C)C2C1CC(C)(C)C2C
|
O=C1NCC2NS(=O)(=O)CC12
| 204.251 | 46.4002 | -1.189 | 3 | 2 | 25 | 75.27 |
CC=C1C2=C(CCC2)C2=NSN=C12
|
CC=C1C2=C(CCC2)c2nsnc21
| false |
CCC1C2CCCC2C2CCCC12
|
C=C1C2=C(CCC2)c2nsnc21
| 190.271 | 54.331 | 2.8925 | 3 | 0 | 23 | 25.78 |
CN=C1SN=C2N1CC2(C)CC#N
|
CN=c1snc2n1CC2(C)CC#N
| false |
CCCC1(C)CC2C(CC)CCC21
|
N=c1snc2n1CC2
| 194.263 | 49.173 | 0.66008 | 5 | 0 | 23 | 53.97 |
C=CC12OC3CC3C1CCS2(=O)=O
|
C=CC12OC3CC3C1CCS2(=O)=O
| true |
CCC12CC3CC3C1CCC2(C)C
|
O=S1(=O)CCC2C3CC3OC21
| 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
NCC1=C(CON=CC=C)C=CS1
|
C=CC=NOCc1ccsc1CN
| false |
CCCCCCC1CCCC1CC
|
c1ccsc1
| 196.275 | 55.6884 | 1.8952 | 4 | 1 | 25 | 47.61 |
CCS(=O)(=O)C1=CC(=O)C(=O)C1=O
|
CCS(=O)(=O)c1cc(=O)c(=O)c1=O
| false |
CCC(C)(C)C1CC(C)C(C)C1C
|
O=c1ccc(=O)c1=O
| 202.187 | 45.3508 | -1.5636 | 5 | 0 | 19 | 85.35 |
CCC(C)S(=O)(=O)C1=C(N)COC1
|
CCC(C)S(=O)(=O)C1=C(N)COC1
| true |
CCC(C)C(C)(C)C1CCCC1C
|
C1=CCOC1
| 205.279 | 50.7052 | 0.4002 | 4 | 1 | 28 | 69.39 |
CCC1(CC=CS(=O)(=O)C1=O)C=O
|
CCC1(C=O)CC=CS(=O)(=O)C1=O
| false |
CCC1(CC)CCCC(C)(C)C1C
|
O=C1CCC=CS1(=O)=O
| 202.231 | 46.4718 | 0.4405 | 4 | 0 | 23 | 68.28 |
NCC12OS(=O)(=O)NC1C(N)C2O
|
NCC12OS(=O)(=O)NC1C(N)C2O
| true |
CCC12CC(C)(C)CC1C(C)C2C
|
O=S1(=O)NC2CCC2O1
| 209.227 | 42.6961 | -3.3811 | 6 | 4 | 24 | 127.67 |
CC1(C)CN1CC(=O)ONC(N)=S
|
CC1(C)CN1CC(=O)ONC(N)=S
| true |
CC(C)CCC(C)CC1CC1(C)C
|
C1CN1
| 203.267 | 51.6651 | -0.628 | 4 | 2 | 26 | 67.36 |
CC1CN2CCC(C2)(O1)S(C)(=O)=O
|
CC1CN2CCC(S(C)(=O)=O)(C2)O1
| false |
CC1CC2CCC(C(C)(C)C)(C1)C2
|
C1CN2CCC(C2)O1
| 205.279 | 49.1788 | -0.1483 | 4 | 0 | 28 | 46.61 |
CC1CCC11CNNC(=S)N(C)O1
|
CC1CCC12CNNC(=S)N(C)O2
| false |
CC1CCCC2(CCC2C)CC1C
|
S=C1NNCC2(CCC2)ON1
| 201.295 | 53.7134 | 0.4112 | 3 | 2 | 28 | 36.53 |
O=C1CCN(OCC2CO2)C(=S)N1
|
O=C1CCN(OCC2CO2)C(=S)N1
| true |
CC1CCC(CCC2CC2)C(C)C1
|
O=C1CCN(OCC2CO2)C(=S)N1
| 202.235 | 47.7557 | -0.5764 | 4 | 1 | 23 | 54.1 |
ClC1=C(CCC2=CC=NS2)SN=C1
|
Clc1cnsc1CCc1ccns1
| false |
CC1CCCC1CCC1CCCC1
|
c1cc(CCc2ccns2)sn1
| 230.745 | 56.646 | 3.0382 | 4 | 0 | 20 | 25.78 |
CS(=O)(=O)C(=C)C1CC(=C)C(=N)N1
|
C=C1CC(C(=C)S(C)(=O)=O)NC1=N
| false |
CC1CC(C(C)C(C)(C)C)CC1C
|
C=C1CCNC1=N
| 200.263 | 52.3912 | 0.44007 | 3 | 2 | 25 | 70.02 |
CC1C2N1C(=N)C1=C2SC=C1C#C
|
C#Cc1csc2c1C(=N)N1C(C)C21
| false |
CCC1CCC2C1C(C)C1C(C)C21
|
N=C1c2ccsc2C2CN12
| 188.255 | 53.1247 | 1.81357 | 2 | 1 | 21 | 26.86 |
O=CNC12CCC1NS(=O)(=O)C=C2
|
O=CNC12C=CS(=O)(=O)NC1CC2
| false |
CCCC12CCC1CC(C)(C)CC2
|
O=S1(=O)C=CC2CCC2N1
| 202.235 | 46.1482 | -0.9197 | 3 | 2 | 23 | 75.27 |
CC1C=CCOC(=CC=C)S1(=O)=O
|
C=CC=C1OCC=CC(C)S1(=O)=O
| false |
CCCC1CCCCC(C)C1(C)C
|
C=C1OCC=CCS1(=O)=O
| 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
NC(=S)N1C2CC2NC2CC12C=C
|
C=CC12CC1NC1CC1N2C(N)=S
| false |
CCC12CC1CC1CC1C2C(C)C
|
C1C2NC3CC3NC12
| 195.291 | 55.2861 | -0.0268 | 2 | 2 | 26 | 41.29 |
CC#CS(=O)(=O)OC1=C(O)C=NN1
|
CC#CS(=O)(=O)Oc1[nH]ncc1O
| false |
CCCC(C)(C)CC1CCCC1C
|
c1cn[nH]c1
| 202.191 | 43.2503 | -0.1953 | 5 | 2 | 19 | 92.28 |
O=S1(=O)CC2N3CCCOCC23C1
|
O=S1(=O)CC2N3CCCOCC23C1
| true |
CC1(C)CC2C3CCCCCC32C1
|
O=S1(=O)CC2N3CCCOCC23C1
| 203.263 | 47.3148 | -0.7419 | 4 | 0 | 26 | 46.38 |
CS(=O)(=O)C1=C(CCO)N(O)N=N1
|
CS(=O)(=O)c1nnn(O)c1CCO
| false |
CCCC1C(C)CCC1C(C)(C)C
|
c1c[nH]nn1
| 207.211 | 41.1061 | -1.5463 | 7 | 2 | 22 | 105.31 |
NC1=NC2=C(COC3=C2C=NO3)S1
|
Nc1nc2c(s1)COc1oncc1-2
| false |
CC1CC2CCC3CCCC3C2C1
|
c1nc2c(s1)COc1oncc1-2
| 195.203 | 46.3554 | 1.2727 | 6 | 1 | 18 | 74.17 |
CC(C)C(C)ON1N=CSC1=NO
|
CC(C)C(C)On1ncsc1=NO
| false |
CCC1CCCC1CC(C)C(C)C
|
N=c1[nH]ncs1
| 203.267 | 48.3335 | 0.7076 | 6 | 1 | 26 | 59.64 |
CC1C2NCC1(O)C1=C2SC(=O)N1
|
CC1C2NCC1(O)c1[nH]c(=O)sc12
| false |
CC1CC2C3CCC(C)(C3C)C2C1
|
O=c1[nH]c2c(s1)C1CC2CN1
| 198.247 | 48.7442 | -0.082 | 4 | 3 | 23 | 65.12 |
CC1N(N)C(=S)N(C)C(C)=C1C#C
|
C#CC1=C(C)N(C)C(=S)N(N)C1C
| false |
CCC1C(C)C(C)C(C)C(C)C1C
|
S=C1NC=CCN1
| 195.291 | 57.3824 | 0.6881 | 2 | 1 | 26 | 32.5 |
COC1CNC(=O)C=C(C)S1(=O)=O
|
COC1CNC(=O)C=C(C)S1(=O)=O
| true |
CCC1CCC(C)CC(C)C1(C)C
|
O=C1C=CS(=O)(=O)CCN1
| 205.235 | 46.4835 | -0.5927 | 4 | 1 | 24 | 72.47 |
CC(=O)CCN1CC1C1=NC=NS1
|
CC(=O)CCN1CC1c1ncns1
| false |
CC(C)CCC1CC1C1CCCC1
|
c1nsc(C2CN2)n1
| 197.263 | 49.521 | 0.8739 | 5 | 0 | 24 | 45.86 |
O=C1CC(CC2=COS(=O)(=O)C2)N1
|
O=C1CC(CC2=COS(=O)(=O)C2)N1
| true |
CC1CC(CC2CCC(C)(C)C2)C1
|
O=C1CC(CC2=COS(=O)(=O)C2)N1
| 203.219 | 44.1195 | -0.4911 | 4 | 1 | 22 | 72.47 |
CC1COC11C=NN=C(C)S1(=O)=O
|
CC1=NN=CC2(OCC2C)S1(=O)=O
| false |
CC1CCCC2(CCC2C)C1(C)C
|
O=S1(=O)C=NN=CC12CCO2
| 202.235 | 48.3678 | 0.1816 | 5 | 0 | 23 | 68.09 |
O=C1NC2=C(OCC=CC=CC2)S1
|
O=c1[nH]c2c(s1)OCC=CC=CC2
| false |
CC1CC2CCCCCCCC2C1
|
O=c1[nH]c2c(s1)OCC=CC=CC2
| 195.243 | 52.4187 | 1.4837 | 3 | 1 | 22 | 42.09 |
CC=CCC(C)N(O)S(=O)(=O)CN
|
CC=CCC(C)N(O)S(=O)(=O)CN
| true |
CCCCC(C)C(C)C(C)(C)CC
| 208.283 | 50.4927 | 0.2783 | 4 | 2 | 29 | 83.63 |
|
NNC(=S)N(O)C1=COC(C1)C#C
|
C#CC1CC(N(O)C(=S)NN)=CO1
| false |
CCC1CCC(C(C)C(C)CC)C1
|
C1=COCC1
| 199.235 | 49.9526 | -0.3107 | 4 | 3 | 22 | 70.75 |
S=C1NOC2C=CC3CC(N1)C2C3
|
S=C1NOC2C=CC3CC(N1)C2C3
| true |
CC1CCC2CCC3CC(C1)C2C3
|
S=C1NOC2C=CC3CC(N1)C2C3
| 196.275 | 52.8844 | 0.7289 | 2 | 2 | 25 | 33.29 |
CC(C#N)(C1CO1)C1=NC(=O)SN1
|
CC(C#N)(c1nc(=O)s[nH]1)C1CO1
| false |
CCC(C)(C1CC1)C1CCC(C)C1
|
O=c1nc(CC2CO2)[nH]s1
| 197.219 | 45.4397 | 0.01148 | 5 | 1 | 20 | 82.07 |
COC1(C)C2CC1(C)C(O)S2(=O)=O
|
COC1(C)C2CC1(C)C(O)S2(=O)=O
| true |
CCC1(C)C2CC1(C)C(C)C2(C)C
|
O=S1(=O)CC2CC1C2
| 206.263 | 46.8526 | -0.0831 | 4 | 1 | 27 | 63.6 |
OC1CCS(=O)(=O)C2CC1C=NO2
|
O=S1(=O)CCC(O)C2C=NOC1C2
| false |
CC1CCC(C)(C)C2CCCC1C2
|
O=S1(=O)CCCC2C=NOC1C2
| 205.235 | 45.8826 | -0.4858 | 5 | 1 | 24 | 75.96 |
CC(O)C(=C)C1=CC(=NO)N(O)S1
|
C=C(c1cc(=NO)n(O)s1)C(C)O
| false |
CCC1CC(C(C)C(C)C)CC1C
|
N=c1ccs[nH]1
| 202.235 | 47.5578 | 0.4708 | 6 | 3 | 23 | 77.98 |
CC(O)C12CCC1NC1=C2SC=C1
|
CC(O)C12CCC1Nc1ccsc12
| false |
CC(C)C12CCC1CC1CCCC12
|
c1cc2c(s1)C1CCC1N2
| 195.287 | 54.3225 | 1.9546 | 3 | 2 | 26 | 32.26 |
CC1=NN(CCC1)C1=CC(Cl)=CN1
|
CC1=NN(c2cc(Cl)c[nH]2)CCC1
| false |
CC1CCCC(C2CCC(C)C2)C1
|
C1=NN(c2ccc[nH]2)CCC1
| 197.669 | 55.4917 | 2.6442 | 2 | 1 | 25 | 31.39 |
CC12CC(N)CC1(NS2(=O)=O)C=C
|
C=CC12CC(N)CC1(C)S(=O)(=O)N2
| false |
CCC12CC(C)CC1(C)C(C)(C)C2
|
O=S1(=O)NC2CCCC21
| 202.279 | 50.5979 | -0.276 | 3 | 2 | 27 | 72.19 |
CC12NC3C1C(CC2=O)NS3(=O)=O
|
CC12NC3C1C(CC2=O)NS3(=O)=O
| true |
CC1CC2CC(C)(C)C3CC1(C)C23
|
O=C1CC2NS(=O)(=O)C3NC1C23
| 202.235 | 44.2862 | -1.435 | 4 | 2 | 23 | 75.27 |
COC(CC1=NN=C(C)S1)C=NO
|
COC(C=NO)Cc1nnc(C)s1
| false |
CCCC(CC)CC1CCC(C)C1
|
c1nncs1
| 201.251 | 49.4255 | 0.86402 | 6 | 1 | 24 | 67.6 |
CC1CCOS(=O)(=O)NC(C=O)=C1
|
CC1C=C(C=O)NS(=O)(=O)OCC1
| false |
CCC1CC(C)CCCC(C)(C)C1
|
O=S1(=O)NC=CCCCO1
| 205.235 | 45.9355 | -0.04 | 4 | 1 | 24 | 72.47 |
CC12C(N)C3CC3C1=NNS2(=O)=O
|
CC12C(=NNS1(=O)=O)C1CC1C2N
| false |
CC1C2CC2C2CCC(C)(C)C12C
|
O=S1(=O)NN=C2C3CC3CC21
| 201.251 | 47.4679 | -0.9889 | 4 | 2 | 24 | 84.55 |
CNS(=O)(=O)N1CC1(C)CC=CC
|
CC=CCC1(C)CN1S(=O)(=O)NC
| false |
CCCCC1(C)CC1C(C)(C)CC
|
C1CN1
| 204.295 | 52.5215 | 0.4911 | 2 | 1 | 29 | 49.18 |
O=CNCCC1CCS(=O)(=O)CN1
|
O=CNCCC1CCS(=O)(=O)CN1
| true |
CCCCCC1CCC(C)(C)CC1
|
O=S1(=O)CCCNC1
| 206.267 | 48.8782 | -1.1433 | 4 | 2 | 27 | 75.27 |
CC(C)N=C(NC(N)=S)OC(C)=O
|
CC(=O)OC(=NC(C)C)NC(N)=S
| false |
CC(C)CC(CC(C)C)CC(C)C
| 203.267 | 54.2581 | 0.1471 | 4 | 2 | 26 | 76.71 |
|
COC1=C2CNCCCOC2=CS1
|
COc1scc2c1CNCCCO2
| false |
CCC1CCC2CCCCCCC12
|
c1scc2c1CNCCCO2
| 199.275 | 52.6897 | 1.6288 | 4 | 1 | 26 | 30.49 |
NC(=N)C1(CCOS1(=O)=O)C(N)=O
|
N=C(N)C1(C(N)=O)CCOS1(=O)=O
| false |
CC(C)C1(C(C)C)CCCC1(C)C
|
O=S1(=O)CCCO1
| 207.211 | 43.3283 | -2.10343 | 5 | 3 | 22 | 136.33 |
CC(C=CCO)C(=O)CS(N)(=O)=O
|
CC(C=CCO)C(=O)CS(N)(=O)=O
| true |
CCCCC(C)C(C)CC(C)(C)C
| 207.251 | 48.371 | -0.9714 | 4 | 2 | 26 | 97.46 |
|
S=C1NCC(OCCC#C)C=CN1
|
C#CCCOC1C=CNC(=S)NC1
| false |
CCCCCC1CCCC(C)CC1
|
S=C1NC=CCCN1
| 196.275 | 56.0664 | 0.3863 | 2 | 2 | 25 | 33.29 |
CC1CC(CCS(=O)(=O)O1)C1CC1
|
CC1CC(C2CC2)CCS(=O)(=O)O1
| false |
CC1CC(C2CC2)CCC(C)(C)C1
|
O=S1(=O)CCC(C2CC2)CCO1
| 204.291 | 49.7818 | 1.5413 | 3 | 0 | 29 | 43.37 |
CCC1=NSN=C1C1NC1C1CN1
|
CCc1nsnc1C1NC1C1CN1
| false |
CCC1CCCC1C1CC1C1CC1
|
c1nsnc1C1NC1C1CN1
| 196.279 | 50.7424 | 0.0852 | 5 | 2 | 25 | 69.66 |
CC(=CC=CC1=NC(=N)SN1)C#C
|
C#CC(C)=CC=Cc1nc(=N)s[nH]1
| false |
CCC(C)CCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 191.259 | 53.9434 | 1.54337 | 3 | 2 | 22 | 52.53 |
C=C1OCC=CCC2NC(=S)NC12
|
C=C1OCC=CCC2NC(=S)NC12
| true |
CC1CC2CCCCCC(C)C2C1
|
C=C1OCC=CCC2NC(=S)NC12
| 196.275 | 55.2944 | 0.6915 | 2 | 2 | 25 | 33.29 |
CC1(C)OC1C=CCNNC(N)=S
|
CC1(C)OC1C=CCNNC(N)=S
| true |
CC(C)CCCCCC1CC1(C)C
|
C1CO1
| 201.295 | 56.0158 | 0.0578 | 3 | 3 | 28 | 62.61 |
CC1=C2C3C4C3S(=O)(=O)C2C4(C)O1
|
CC1=C2C3C4C3S(=O)(=O)C2C4(C)O1
| true |
CC1CC2(C)C3C4C1C2C(C)(C)C43
|
O=S1(=O)C2C3=COC2C2C3C21
| 198.243 | 45.6658 | 0.4745 | 3 | 0 | 23 | 43.37 |
NS(=O)(=O)CC1C2CCNC12C=O
|
NS(=O)(=O)CC1C2CCNC21C=O
| false |
CCC12CCCC1C2CC(C)(C)C
|
C1CC2CC2N1
| 204.251 | 46.3689 | -1.5481 | 4 | 2 | 25 | 89.26 |
COC1C=NNS(=O)(=O)C11CCO1
|
COC1C=NNS(=O)(=O)C12CCO2
| false |
CCC1CCCC(C)(C)C12CCC2
|
O=S1(=O)NN=CCC12CCO2
| 206.223 | 44.6445 | -0.9632 | 5 | 1 | 23 | 76.99 |
COC(C1CC1)C1=CC(Cl)=CN=N1
|
COC(c1cc(Cl)cnn1)C1CC1
| false |
CCC(C1CC1)C1CCCC(C)C1
|
c1cnnc(CC2CC2)c1
| 198.653 | 49.516 | 2.2275 | 3 | 0 | 24 | 35.01 |
CC(C=O)C1C2C=NNS(=O)(=O)C12
|
CC(C=O)C1C2C=NNS(=O)(=O)C21
| false |
CCC(C)C1C2CCCC(C)(C)C21
|
O=S1(=O)NN=CC2CC21
| 202.235 | 46.5435 | -0.6452 | 4 | 1 | 23 | 75.6 |
OCC=NN1CCC(NC1=S)C=C
|
C=CC1CCN(N=CCO)C(=S)N1
| false |
CCCCC1CCC(CC)CC1C
|
S=C1NCCCN1
| 199.279 | 56.6195 | 0.0993 | 3 | 2 | 26 | 47.86 |
OC1C(CN=CN2CC2)CS1(=O)=O
|
O=S1(=O)CC(CN=CN2CC2)C1O
| false |
CC1C(CCCC2CC2)CC1(C)C
|
O=S1(=O)CC(CN=CN2CC2)C1
| 204.251 | 48.2156 | -1.3067 | 4 | 1 | 25 | 69.74 |
CN(C(N)=O)C(=S)NC(C=C)C=O
|
C=CC(C=O)NC(=S)N(C)C(N)=O
| false |
CCC(CC)CC(C)C(C)C(C)C
| 201.251 | 53.1291 | -0.3751 | 3 | 2 | 24 | 75.43 |
|
CNCC(O)C1=CSC(CC#C)=N1
|
C#CCc1nc(C(O)CNC)cs1
| false |
CCCC1CCC(C(C)CCC)C1
|
c1cscn1
| 196.275 | 53.5375 | 0.5716 | 4 | 2 | 25 | 45.15 |
CCC1=C(C(O)C#N)C(SN1)=NC
|
CCc1[nH]sc(=NC)c1C(O)C#N
| false |
CCC(C)C1C(CC)CCC1CC
|
N=c1cc[nH]s1
| 197.263 | 50.1075 | 0.72608 | 4 | 2 | 24 | 72.17 |
CC(=O)C12CN1CS(=O)(=O)COC2
|
CC(=O)C12COCS(=O)(=O)CN1C2
| false |
CC(C)C12CCCC(C)(C)CC1C2
|
O=S1(=O)COCC2CN2C1
| 205.235 | 44.7238 | -1.0102 | 5 | 0 | 24 | 63.45 |
ON=C(C#C)C1C(CS1(=O)=O)C=C
|
C#CC(=NO)C1C(C=C)CS1(=O)=O
| false |
CCC(CC)C1C(CC)CC1(C)C
|
O=S1(=O)CCC1
| 199.231 | 49.3163 | 0.049 | 4 | 1 | 22 | 66.73 |
C1CC2=COC(=C2)C2=CC=C(N1)S2
|
c1oc2cc1CCNc1ccc-2s1
| false |
C1CC2CCC(C2)C2CCC(C1)C2
|
c1oc2cc1CCNc1ccc-2s1
| 191.255 | 54.2147 | 2.9761 | 3 | 1 | 22 | 25.17 |
C=CC1C2CNC(C12)C1=NN=NS1
|
C=CC1C2CNC(c3nnns3)C12
| false |
CCC1C2CCC(C3CCCC3)C12
|
C1NC(c2nnns2)C2CC12
| 194.263 | 49.1147 | 0.6256 | 5 | 1 | 23 | 50.7 |
OCC(=O)C=C1C2CC2OS1(=O)=O
|
O=C(C=C1C2CC2OS1(=O)=O)CO
| false |
CCC(C)CC1C2CC2CC1(C)C
|
C=C1C2CC2OS1(=O)=O
| 204.203 | 42.0756 | -0.8198 | 5 | 1 | 21 | 80.67 |
NCCC(CN)OS(=O)(=O)CC=C
|
C=CCS(=O)(=O)OC(CN)CCN
| false |
CCCC(CC)CC(C)(C)CCC
| 208.283 | 51.5826 | -0.8051 | 5 | 2 | 29 | 95.41 |
|
OC1C=CC2(CCC2)CNS1(=O)=O
|
O=S1(=O)NCC2(C=CC1O)CCC2
| false |
CC1CCC2(CCC2)CCC1(C)C
|
O=S1(=O)CC=CC2(CCC2)CN1
| 203.263 | 48.3533 | -0.0357 | 3 | 2 | 26 | 66.4 |
CC(N)CC1=NC(O)=C(CCO)S1
|
CC(N)Cc1nc(O)c(CCO)s1
| false |
CCCC1CC(CC(C)C)CC1C
|
c1cscn1
| 202.279 | 51.922 | 0.2732 | 5 | 3 | 27 | 79.37 |
COC(=C)C1=NC=C(Cl)C(CO)=N1
|
C=C(OC)c1ncc(Cl)c(CO)n1
| false |
CCC(C)C1CCC(C)C(CC)C1
|
c1cncnc1
| 200.625 | 49.0078 | 1.2394 | 4 | 1 | 22 | 55.24 |
CC1C2CC3OC(CC3O2)S1(=O)=O
|
CC1C2CC3OC(CC3O2)S1(=O)=O
| true |
CC1C2CC3CC(CC3C2)C1(C)C
|
O=S1(=O)CC2CC3OC1CC3O2
| 204.247 | 44.9378 | 0.0758 | 4 | 0 | 25 | 52.6 |
CC(=O)OC1=CCC2=C1SC=C2C
|
CC(=O)OC1=CCc2c(C)csc21
| false |
CC(C)CC1CCC2C(C)CCC12
|
C1=Cc2sccc2C1
| 194.255 | 52.503 | 2.51662 | 3 | 0 | 23 | 26.3 |
CC1NCS(=O)(=O)C11NCCC1=C
|
C=C1CCNC12C(C)NCS2(=O)=O
| false |
CC1CCCC12C(C)CCC2(C)C
|
C=C1CCNC12CNCS2(=O)=O
| 202.279 | 50.8752 | -0.4038 | 4 | 2 | 27 | 58.2 |
NCC1C(CO)CNC(=S)NC1=N
|
N=C1NC(=S)NCC(CO)C1CN
| false |
CCC1CCC(C)CC(C)C1CC
|
N=C1CCCNC(=S)N1
| 202.283 | 54.5833 | -1.37523 | 4 | 5 | 27 | 94.16 |
CONC(=S)N1C=NC(C)C1C#C
|
C#CC1C(C)N=CN1C(=S)NOC
| false |
CCCC(C)C1CCC(C)C1CC
|
C1=NCCN1
| 197.263 | 55.1567 | 0.1565 | 3 | 1 | 24 | 36.86 |
CNC(CN)(C1CN1C)S(N)(=O)=O
|
CNC(CN)(C1CN1C)S(N)(=O)=O
| true |
CCC(CC)(C1CC1C)C(C)(C)C
|
C1CN1
| 208.287 | 50.3703 | -2.5367 | 5 | 3 | 29 | 101.22 |
ClC1=CN2NCC3CC(CC1=N2)N3
|
Clc1cn2nc1CC1CC(CN2)N1
| false |
CC1CC2CCC3CC(C3)CC1C2
|
c1cn2nc1CC1CC(CN2)N1
| 198.657 | 50.4974 | 0.3666 | 4 | 2 | 24 | 41.88 |
CNN(C(C)=CC1CC1)S(N)(=O)=O
|
CNN(C(C)=CC1CC1)S(N)(=O)=O
| true |
CCC(C(C)CC1CC1)C(C)(C)C
|
C1CC1
| 205.283 | 50.4869 | -0.0599 | 3 | 2 | 28 | 75.43 |
CC1=C2C(CC(=C)C(=C)C2=C)=NS1
|
C=C1Cc2nsc(C)c2C(=C)C1=C
| false |
CC1CC2CCC(C)C2C(C)C1C
|
C=C1Cc2nscc2C(=C)C1=C
| 189.283 | 57.869 | 3.13322 | 2 | 0 | 24 | 12.89 |
C=C1CC2OCC1S(=O)(=O)NC2=C
|
C=C1NS(=O)(=O)C2COC1CC2=C
| false |
CC1CC(C)(C)C2CCC1CC2C
|
C=C1NS(=O)(=O)C2COC1CC2=C
| 201.247 | 48.4805 | 0.1468 | 3 | 1 | 24 | 55.4 |
CC1(CC1)C(=C)C(N)C1=CN=NS1
|
C=C(C(N)c1cnns1)C1(C)CC1
| false |
CC(C1CCCC1)C(C)C1(C)CC1
|
C=C(Cc1cnns1)C1CC1
| 195.291 | 53.3184 | 1.8942 | 4 | 1 | 26 | 51.8 |
C=C1NC(=S)NC=CC1C#CC=O
|
C=C1NC(=S)NC=CC1C#CC=O
| true |
CCCCC1CCCC(C)CC1C
|
C=C1CC=CNC(=S)N1
| 192.243 | 54.4794 | 0.31 | 2 | 2 | 21 | 41.13 |
OC(=O)C=C1OC(=C)S(=O)(=O)C1=C
|
C=C1OC(=CC(=O)O)C(=C)S1(=O)=O
| false |
CC(C)CC1CC(C)C(C)(C)C1C
|
C=C1OC(=C)S(=O)(=O)C1=C
| 202.187 | 44.0036 | 0.3848 | 4 | 1 | 19 | 80.67 |
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