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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)OC=CC1=CSC(C)=C1O
|
C=C(C)OC=Cc1csc(C)c1O
| false |
CC(C)CCCC1CCC(C)C1C
|
c1ccsc1
| 196.271 | 55.6538 | 3.28302 | 3 | 1 | 25 | 29.46 |
CC(CC1=C(N)C(CO)=NS1)C#C
|
C#CC(C)Cc1snc(CO)c1N
| false |
CCC(C)CC1CCC(CC)C1C
|
c1cnsc1
| 196.275 | 54.1502 | 1.0294 | 4 | 2 | 25 | 59.14 |
CC1C=CC(=O)N1NC(=S)N1CC1
|
CC1C=CC(=O)N1NC(=S)N1CC1
| true |
CC(CC1C(C)CCC1C)C1CC1
|
O=C1C=CCN1NC(=S)N1CC1
| 197.263 | 52.7547 | -0.1216 | 2 | 1 | 24 | 35.35 |
CC1C=CS(=O)(=O)C2OCC3CC123
|
CC1C=CS(=O)(=O)C2OCC3CC132
| false |
CC1CCC(C)(C)C2CCC3CC132
|
O=S1(=O)C=CCC23CC2COC31
| 200.259 | 47.5038 | 0.9272 | 3 | 0 | 25 | 43.37 |
CCOCC(C)(CN)C1=CC=CS1
|
CCOCC(C)(CN)c1cccs1
| false |
CCCCC(C)(CC)C1CCCC1
|
c1ccsc1
| 199.319 | 57.2184 | 2.001 | 3 | 1 | 30 | 35.25 |
CC1OC(=C)C=C1N(N=C)C(N)=S
|
C=NN(C(N)=S)C1=CC(=C)OC1C
| false |
CCC(C(C)C)C1CC(C)CC1C
|
C=C1C=CCO1
| 197.263 | 55.9434 | 0.9639 | 3 | 1 | 24 | 50.85 |
NN1C(COC=NOS1(=O)=O)C=C
|
C=CC1COC=NOS(=O)(=O)N1N
| false |
CCC1CCCCCC(C)(C)C1C
|
O=S1(=O)NCCOC=NO1
| 207.211 | 44.4602 | -1.0484 | 6 | 1 | 22 | 94.22 |
CC1=C(Cl)C(=NN)C(Cl)=C(C)N1N
|
Cc1c(Cl)c(=NN)c(Cl)c(C)n1N
| false |
CCC1C(C)C(C)C(C)C(C)C1C
|
N=c1cc[nH]cc1
| 221.091 | 53.8268 | 0.89994 | 4 | 2 | 23 | 69.33 |
CCC1C2CC1(C#C)S(=O)(=O)CO2
|
C#CC12CC(OCS1(=O)=O)C2CC
| false |
CCC1C2CCC(C)(C)C1(CC)C2
|
O=S1(=O)COC2CC1C2
| 200.259 | 48.6218 | 0.5594 | 3 | 0 | 25 | 43.37 |
O=S1(=O)C2NC3CC4OC4C1CC23
|
O=S1(=O)C2CC3C(CC4OC42)NC31
| false |
CC1(C)C2CC3CC4CC4C1CC32
|
O=S1(=O)C2CC3C(CC4OC42)NC31
| 201.247 | 44.8045 | -0.7413 | 4 | 1 | 24 | 58.7 |
O=S1(=O)C2CC1OCC1(CC1)CC2
|
O=S1(=O)C2CCC3(CC3)COC1C2
| false |
CC1(C)C2CCC3(CCC1C2)CC3
|
O=S1(=O)C2CCC3(CC3)COC1C2
| 202.275 | 47.9658 | 1.0902 | 3 | 0 | 27 | 43.37 |
CC(C)(O)C1C2N1S(=O)(=O)NC2=C
|
C=C1NS(=O)(=O)N2C1C2C(C)(C)O
| false |
CC1CC(C)(C)C2C1C2C(C)(C)C
|
C=C1NS(=O)(=O)N2CC12
| 204.251 | 46.9083 | -0.8282 | 3 | 2 | 25 | 69.41 |
CC1(C)CCC2C(CO)S(=O)(=O)N12
|
CC1(C)CCC2C(CO)S(=O)(=O)N21
| false |
CCC1C2CCC(C)(C)C2C1(C)C
|
O=S1(=O)CC2CCCN21
| 205.279 | 48.7336 | -0.0663 | 3 | 1 | 28 | 57.61 |
CC1=NN=CC2=NN(OC1)C=C2Cl
|
CC1=NN=Cc2nn(cc2Cl)OC1
| false |
CC1CCCC2CC(CC1)CC2C
|
C1=NN=Cc2ccn(n2)OC1
| 198.613 | 49.387 | 0.7735 | 5 | 0 | 20 | 51.77 |
CC(=O)C(CC1=NSC=C1)C1CO1
|
CC(=O)C(Cc1ccsn1)C1CO1
| false |
CC(C)C(CC1CCCC1)C1CC1
|
c1cc(CCC2CO2)ns1
| 197.259 | 49.729 | 1.2896 | 4 | 0 | 24 | 42.49 |
C=CS(=O)(=O)CC1CCOC(=O)N1
|
C=CS(=O)(=O)CC1CCOC(=O)N1
| true |
CCC(C)(C)CC1CCCC(C)C1
|
O=C1NCCCO1
| 205.235 | 46.8725 | 0.0432 | 4 | 1 | 24 | 72.47 |
CCNC1=C(C=CN1)C1=CN=CS1
|
CCNc1[nH]ccc1-c1cncs1
| false |
CCCC1CCCC1C1CCCC1
|
c1cc(-c2cncs2)c[nH]1
| 193.275 | 56.0644 | 2.57 | 3 | 2 | 24 | 40.71 |
CCC=C1C=CS(=O)(=O)C11CNC1
|
CCC=C1C=CS(=O)(=O)C12CNC2
| false |
CCCC1CCC(C)(C)C12CCC2
|
C=C1C=CS(=O)(=O)C12CNC2
| 199.275 | 52.0345 | 0.6069 | 3 | 1 | 26 | 46.17 |
CC1(CC1C(N)=N)OS(=O)(=O)NO
|
CC1(OS(=O)(=O)NO)CC1C(=N)N
| false |
CCC(C)(C)CC1(C)CC1C(C)C
|
C1CC1
| 209.227 | 43.3531 | -1.05883 | 5 | 4 | 24 | 125.5 |
CC(C=C)C1=CC(C)NS(=O)(=O)C1
|
C=CC(C)C1=CC(C)NS(=O)(=O)C1
| false |
CCC(C)C1CC(C)CC(C)(C)C1
|
O=S1(=O)CC=CCN1
| 201.291 | 53.8285 | 1.0564 | 2 | 1 | 28 | 46.17 |
CC1=C(SC=C1N)C(CCO)C#N
|
Cc1c(N)csc1C(C#N)CCO
| false |
CCCC(CC)C1CCC(C)C1C
|
c1ccsc1
| 196.275 | 53.5252 | 1.6283 | 4 | 2 | 25 | 70.04 |
CC1C=CC2=CN=C(S2)C#CC1=C
|
C=C1C#Cc2ncc(s2)C=CC1C
| false |
CC1CCC2CCC(CCC1C)C2
|
C=C1C#Cc2ncc(s2)C=CC1
| 187.267 | 56.33 | 2.7137 | 2 | 0 | 22 | 12.89 |
NN=CC1CN2C=CC(Cl)=C2CO1
|
NN=CC1Cn2ccc(Cl)c2CO1
| false |
CCCC1CCC2C(C)CCC2C1
|
c1cc2n(c1)CCOC2
| 199.641 | 50.6984 | 0.9848 | 4 | 1 | 23 | 52.54 |
C=CC1C2C(CC2=O)S(=O)(=O)C1=C
|
C=CC1C(=C)S(=O)(=O)C2CC(=O)C12
| false |
CCC1C2C(C)CC2C(C)(C)C1C
|
C=C1CC2C(=O)CC2S1(=O)=O
| 198.243 | 48.6488 | 0.6883 | 3 | 0 | 23 | 51.21 |
CC1=NOCC2OS(=O)(=O)C(N)C12
|
CC1=NOCC2OS(=O)(=O)C(N)C12
| true |
CC1CCCC2CC(C)(C)C(C)C12
|
O=S1(=O)CC2C=NOCC2O1
| 206.223 | 44.3192 | -0.9779 | 6 | 1 | 23 | 90.98 |
CC(C)(NN=C)C1=C(CO)SN=C1
|
C=NNC(C)(C)c1cnsc1CO
| false |
CCCC(C)(C)C1CCCC1CC
|
c1cnsc1
| 199.279 | 53.7475 | 1.0757 | 5 | 2 | 26 | 57.51 |
CCN1C(=O)C(=C)C=C1S(C)(=O)=O
|
C=C1C=C(S(C)(=O)=O)N(CC)C1=O
| false |
CCC1C(C)C(C)CC1C(C)(C)C
|
C=C1C=CNC1=O
| 201.247 | 49.4538 | 0.2907 | 3 | 0 | 24 | 54.45 |
C1NC11CNC2C1=CC1=C2SC=N1
|
C1=C2C(NCC23CN3)c2scnc21
| false |
C1CC2CC3C(CCC34CC4)C2C1
|
C1=C2C(NCC23CN3)c2scnc21
| 191.259 | 51.5684 | 0.5264 | 4 | 2 | 22 | 46.86 |
CC1N(NC2(CC12C)C#N)C(N)=S
|
CC1N(C(N)=S)NC2(C#N)CC12C
| false |
CCC12CC(C(C)C)C(C)C1(C)C2
|
C1NNC2CC12
| 196.279 | 52.2901 | 0.11108 | 3 | 2 | 25 | 65.08 |
ClC1=C(OC=O)OC(C=C)=C1C=C
|
C=Cc1oc(OC=O)c(Cl)c1C=C
| false |
CCCC1CC(CC)C(CC)C1C
|
c1ccoc1
| 198.605 | 50.592 | 2.7542 | 3 | 0 | 20 | 39.44 |
CC1CCN(C=O)C(=S)NN=C1C
|
CC1=NNC(=S)N(C=O)CCC1C
| false |
CCC1CCC(C)C(C)CCC1C
|
S=C1NCCCC=NN1
| 199.279 | 55.3937 | 0.735 | 3 | 1 | 26 | 44.7 |
C=CC1CC(=C)C=C1C1=CSN=C1
|
C=CC1CC(=C)C=C1c1cnsc1
| false |
CCC1CC(C)CC1C1CCCC1
|
C=C1C=C(c2cnsc2)CC1
| 189.283 | 57.535 | 3.2886 | 2 | 0 | 24 | 12.89 |
C1ON=CC1C1CN=C2SC=NN12
|
C1=NOCC1C1CN=C2SC=NN21
| false |
C1CCC(C2CCC3CCCC32)C1
|
C1=NOCC1C1CN=C2SC=NN21
| 196.235 | 51.946 | 0.3489 | 6 | 0 | 21 | 49.55 |
CC1CC11CC(C(=O)O1)S(O)(=O)=O
|
CC1CC12CC(S(=O)(=O)O)C(=O)O2
| false |
CC1CC2(CC1C(C)(C)C)CC2C
|
O=C1CCC2(CC2)O1
| 206.219 | 42.5576 | -0.0317 | 4 | 1 | 23 | 80.67 |
COCC1=NC(=NN)N(C)C=C1Cl
|
COCc1nc(=NN)n(C)cc1Cl
| false |
CCCC1CC(CC)C(C)CC1C
|
N=c1nccc[nH]1
| 202.645 | 48.6814 | -0.0057 | 5 | 1 | 24 | 65.43 |
CC(=O)N1N=C(CO)C(Cl)=C1C#C
|
C#Cc1c(Cl)c(CO)nn1C(C)=O
| false |
CCC1CC(C(C)C)C(CC)C1C
|
c1cn[nH]c1
| 198.609 | 47.3953 | 0.6702 | 4 | 1 | 20 | 55.12 |
O=CCCC1=CC2=C(S1)C1OC1C2
|
O=CCCc1cc2c(s1)C1OC1C2
| false |
CCCCC1CC2CC3CC3C2C1
|
c1cc2c(s1)C1OC1C2
| 194.255 | 50.022 | 1.8756 | 3 | 0 | 23 | 29.6 |
CC1=CN(C(=S)NC1=C)S(C)(=O)=O
|
C=C1NC(=S)N(S(C)(=O)=O)C=C1C
| false |
CC1CC(C)C(C(C)(C)C)CC1C
|
C=C1C=CNC(=S)N1
| 218.303 | 55.3135 | 0.5536 | 3 | 1 | 23 | 49.41 |
CC=C1NC(=S)NC2=C1C(N)=NO2
|
CC=C1NC(=S)Nc2onc(N)c21
| false |
CCC1CC(C)CC2CCC(C)C12
|
C=C1NC(=S)Nc2oncc21
| 196.235 | 53.9228 | 0.9176 | 4 | 3 | 21 | 76.11 |
O=C1CCC(C1)NNS(=O)(=O)C#N
|
N#CS(=O)(=O)NNC1CCC(=O)C1
| false |
CCC(C)(C)CCC1CCC(C)C1
|
O=C1CCCC1
| 203.223 | 43.4502 | -0.98692 | 5 | 2 | 22 | 99.06 |
CC(=C)CC1=CC(N)=C(C)C=C1Cl
|
C=C(C)Cc1cc(N)c(C)cc1Cl
| false |
CC(C)CC1CC(C)C(C)CC1C
|
c1ccccc1
| 195.693 | 59.1194 | 3.34922 | 1 | 1 | 27 | 26.02 |
C=C1CC2=C(O1)C(=NS2(=O)=O)C#N
|
C=C1CC2=C(O1)C(C#N)=NS2(=O)=O
| false |
CCC1CC(C)(C)C2CC(C)CC12
|
C=C1CC2=C(C=NS2(=O)=O)O1
| 196.187 | 43.8358 | 0.43998 | 4 | 0 | 17 | 79.52 |
CC1=COC(=O)C11NC(=S)NC1=N
|
CC1=COC(=O)C12NC(=S)NC2=N
| false |
CC1CC(C)C2(C1)C(C)CCC2C
|
N=C1NC(=S)NC12C=COC2=O
| 197.219 | 49.1761 | -0.35923 | 4 | 3 | 20 | 74.21 |
COC1=C2C(CC=C2NC=N)=CS1
|
COc1scc2c1C(NC=N)=CC2
| false |
CCCC1CCC2CCC(CC)C12
|
C1=Cc2cscc2C1
| 194.259 | 54.4714 | 1.85037 | 3 | 2 | 23 | 45.11 |
O=S1(=O)NC2C3OC3C=C2C2CC12
|
O=S1(=O)NC2C(=CC3OC32)C2CC21
| false |
CC1(C)CC2C3CC3CC2C2CC21
|
O=S1(=O)NC2C(=CC3OC32)C2CC21
| 199.231 | 44.4825 | -0.6161 | 3 | 1 | 22 | 58.7 |
CC1(COC(O1)C1=CSC=N1)C#C
|
C#CC1(C)COC(c2cscn2)O1
| false |
CCC1(C)CCC(C2CCCC2)C1
|
c1nc(C2OCCO2)cs1
| 195.243 | 49.13 | 1.5804 | 4 | 0 | 22 | 31.35 |
CC(=C)C1=CC(Cl)=C(C)C(=N1)C#C
|
C#Cc1nc(C(=C)C)cc(Cl)c1C
| false |
CCC1CC(C(C)C)CC(C)C1C
|
c1ccncc1
| 191.661 | 56.627 | 3.05782 | 1 | 0 | 23 | 12.89 |
CN1C=C(OC2=CN=CS2)OC1=O
|
Cn1cc(Oc2cncs2)oc1=O
| false |
CC1CC(CC2CCCC2)CC1C
|
O=c1[nH]cc(Oc2cncs2)o1
| 198.203 | 46.137 | 1.2271 | 6 | 0 | 19 | 57.26 |
CCCC1OC1CN=C1SNC=N1
|
CCCC1OC1CN=c1nc[nH]s1
| false |
CCCC1CC1CCC1CCCC1
|
c1nc(=NCC2CO2)s[nH]1
| 199.279 | 50.4637 | 0.9394 | 4 | 1 | 26 | 53.57 |
CCC1=CN(N2CCC2)C(N)=C1Cl
|
CCc1cn(N2CCC2)c(N)c1Cl
| false |
CCC1CC(C2CCC2)C(C)C1C
|
c1ccn(N2CCC2)c1
| 199.685 | 55.8004 | 1.6278 | 3 | 1 | 27 | 34.19 |
CC1C2CCN2C2=C(C=NS2)N1C
|
CC1C2CCN2c2sncc2N1C
| false |
CC1C(C)C2CCC2C2CCCC12
|
c1nsc2c1NCC1CCN21
| 195.291 | 55.73 | 1.5601 | 4 | 0 | 26 | 19.37 |
OCC1=C(Cl)C=C2OCOC(=N)N12
|
N=C1OCOc2cc(Cl)c(CO)n21
| false |
CCC1C(C)CC2CCCC(C)C21
|
N=C1OCOc2cccn21
| 202.597 | 45.0695 | 0.78317 | 5 | 2 | 20 | 67.47 |
CC(=NN)C1=CSC=C1C=CNN
|
CC(=NN)c1cscc1C=CNN
| false |
CCCCC1CCCC1C(C)CC
|
c1ccsc1
| 196.279 | 57.0745 | 0.8648 | 5 | 3 | 25 | 76.43 |
CC(C)C(=N)NC1CCS(=O)(=O)C1
|
CC(C)C(=N)NC1CCS(=O)(=O)C1
| true |
CC(C)C(C)CC1CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 204.295 | 52.7592 | 0.39637 | 3 | 2 | 29 | 70.02 |
CCC1=COC2=CC=C(Cl)C(C)=C12
|
CCc1coc2ccc(Cl)c(C)c12
| false |
CCC1CCC2CCC(C)C(C)C12
|
c1ccc2occc2c1
| 194.661 | 55.339 | 3.95702 | 1 | 0 | 24 | 13.14 |
OC(CC=C)C1=C(Cl)C=CN1C=O
|
C=CCC(O)c1c(Cl)ccn1C=O
| false |
CCCC(C)C1C(C)CCC1CC
|
c1cc[nH]c1
| 199.637 | 51.3643 | 1.7893 | 3 | 1 | 23 | 42.23 |
C=NNC1(CCOS1(=O)=O)C1CC1
|
C=NNC1(C2CC2)CCOS1(=O)=O
| false |
CCCC1(C2CC2)CCCC1(C)C
|
O=S1(=O)OCCC1C1CC1
| 204.251 | 47.6285 | 0.048 | 5 | 1 | 25 | 67.76 |
COCC=CN(C(N)=S)C(=N)C#N
|
COCC=CN(C(=N)C#N)C(N)=S
| false |
CCCCCC(C(C)C)C(C)CC
| 198.251 | 52.9801 | 0.19295 | 4 | 2 | 23 | 86.13 |
|
CN1C(=N)C=C2C(OS2(=O)=O)=C1N
|
Cn1c(N)c2c(cc1=N)S(=O)(=O)O2
| false |
CC1CC2C(CC2(C)C)C(C)C1C
|
N=c1cc2c(c[nH]1)OS2(=O)=O
| 201.207 | 43.4939 | -0.83213 | 6 | 2 | 20 | 98.17 |
CC1N2CC2(CS(N)(=O)=O)C=C1C
|
CC1=CC2(CS(N)(=O)=O)CN2C1C
| false |
CC1CC2(CC(C)(C)C)CC2C1C
|
C1=CC2CN2C1
| 202.279 | 50.6302 | -0.3223 | 3 | 1 | 27 | 63.17 |
NN=C(CO)CCC1CS(=O)(=O)N1
|
NN=C(CO)CCC1CS(=O)(=O)N1
| true |
CCC(CC)CCC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 207.255 | 48.6527 | -1.6248 | 5 | 3 | 26 | 104.78 |
CCC1NC(C(C)S(N)(=O)=O)C1N
|
CCC1NC(C(C)S(N)(=O)=O)C1N
| true |
CCC1CC(C(C)C(C)(C)C)C1C
|
C1CNC1
| 207.299 | 51.5473 | -1.2589 | 4 | 3 | 30 | 98.21 |
CC1=C(C)C(Cl)=C(NC=N)NC1=O
|
Cc1c(Cl)c(NC=N)[nH]c(=O)c1C
| false |
CCCC1CC(C)C(C)C(C)C1C
|
O=c1cccc[nH]1
| 199.641 | 53.9531 | 1.66411 | 2 | 3 | 23 | 68.74 |
CC1NC11CNC(=S)N2CC(N)C12
|
CC1NC12CNC(=S)N1CC(N)C12
| false |
CC1CCC2(CC2C)C2C(C)CC12
|
S=C1NCC2(CN2)C2CCN12
| 198.295 | 54.3988 | -1.3835 | 3 | 3 | 27 | 63.23 |
C1C2C3=CC1(CNC3)C1=C2SC=N1
|
C1=C2CNCC13CC2c1scnc13
| false |
C1CC2C3CC4(CCCC3C4)C2C1
|
C1=C2CNCC13CC2c1scnc13
| 190.271 | 52.1027 | 1.4114 | 3 | 1 | 23 | 24.92 |
O=CS(=O)(=O)C1=C2C=CCN2C=C1
|
O=CS(=O)(=O)c1ccn2c1C=CC2
| false |
CCC(C)(C)C1CCC2CCCC21
|
C1=Cc2cccn2C1
| 197.215 | 47.4023 | 0.4788 | 4 | 0 | 20 | 56.14 |
CC(=O)NC1=CSC(N)=C1CC=C
|
C=CCc1c(NC(C)=O)csc1N
| false |
CCCC1C(C)CCC1CC(C)C
|
c1ccsc1
| 196.275 | 56.9361 | 2.0172 | 3 | 2 | 25 | 55.12 |
CN(C(=N)S(C)(=O)=O)C1=CNC=N1
|
CN(C(=N)S(C)(=O)=O)c1c[nH]cn1
| false |
CC(C1CCCC1)C(C)C(C)(C)C
|
c1c[nH]cn1
| 202.239 | 49.5612 | -0.17473 | 4 | 2 | 23 | 89.91 |
CCON=C(N)S(=O)(=O)CC(C)O
|
CCON=C(N)S(=O)(=O)CC(C)O
| true |
CCCCC(C)C(C)(C)CC(C)C
| 210.255 | 48.716 | -0.9518 | 5 | 2 | 27 | 101.98 |
|
NC1CN(C=N)C1C1CNS1(=O)=O
|
N=CN1CC(N)C1C1CNS1(=O)=O
| false |
CCC1CC(C)C1C1CCC1(C)C
|
O=S1(=O)NCC1C1CCN1
| 204.255 | 47.9636 | -2.09343 | 4 | 3 | 25 | 99.28 |
CC1C2=C(NC11CCC1=O)N=NS2
|
CC1c2snnc2NC12CCC2=O
| false |
CC1CCC12CC1CCCC1C2C
|
O=C1CCC12Cc1snnc1N2
| 195.247 | 48.9187 | 1.1688 | 5 | 1 | 22 | 54.88 |
CCCNN=C1SC=C(CC)N1C
|
CCCNN=c1scc(CC)n1C
| false |
CCCCCC1CCC(CC)C1C
|
N=c1[nH]ccs1
| 199.323 | 56.5247 | 1.4643 | 4 | 1 | 30 | 29.32 |
CC1C(CN=C(N)CO)CS1(=O)=O
|
CC1C(CN=C(N)CO)CS1(=O)=O
| true |
CCC(C)CCC1CC(C)(C)C1C
|
O=S1(=O)CCC1
| 206.267 | 50.314 | -1.231 | 4 | 2 | 27 | 92.75 |
CC1=CC2(C)C3NC2S(=O)(=O)C3C1
|
CC1=CC2(C)C3NC2S(=O)(=O)C3C1
| true |
CC1CC2C3CC(C2(C)C)C3(C)C1
|
O=S1(=O)C2CC=CC3C2NC31
| 199.275 | 49.9005 | 0.4376 | 3 | 1 | 26 | 46.17 |
ON=CCC(C#C)N1SN=CC1=O
|
C#CC(CC=NO)n1sncc1=O
| false |
CCCCC(CC)C1CCCC1C
|
O=c1cns[nH]1
| 197.219 | 49.1395 | 0.3292 | 6 | 1 | 20 | 67.48 |
CNS(=O)(=O)C1CCC1NC(C)=O
|
CNS(=O)(=O)C1CCC1NC(C)=O
| true |
CCC(C)(C)C1CCC1CC(C)C
|
C1CCC1
| 206.267 | 48.6062 | -0.7973 | 3 | 2 | 27 | 75.27 |
COC1C2OS(=O)(=O)C(C)=C(C)C12
|
COC1C2OS(=O)(=O)C(C)=C(C)C12
| true |
CCC1C2CC(C)(C)C(C)C(C)C12
|
O=S1(=O)C=CC2CC2O1
| 204.247 | 46.4538 | 0.6537 | 4 | 0 | 25 | 52.6 |
CCC1(CN)OC2=C(O1)C(Cl)=CN2
|
CCC1(CN)Oc2[nH]cc(Cl)c2O1
| false |
CCC1(CC)CC2CCC(C)C2C1
|
c1cc2c([nH]1)OCO2
| 202.641 | 49.1351 | 1.5043 | 3 | 2 | 24 | 60.27 |
CC1CC(O)S(=O)(=O)N2C1C2(C)C
|
CC1CC(O)S(=O)(=O)N2C1C2(C)C
| true |
CC1CC(C)C(C)(C)C2C1C2(C)C
|
O=S1(=O)CCCC2CN21
| 205.279 | 48.4136 | 0.1372 | 3 | 1 | 28 | 57.38 |
CC(C(O)=O)=C1CCC2=C1SN=C2
|
CC(C(=O)O)=C1CCc2cnsc21
| false |
CC(C)C(C)C1CCC2CCCC21
|
C=C1CCc2cnsc21
| 195.243 | 50.6648 | 1.9474 | 3 | 1 | 22 | 50.19 |
O=S1(=O)C=NN=CC23CN2C=NC13
|
O=S1(=O)C=NN=CC23CN2C=NC31
| false |
CC1(C)CCCCC23CC2CCC13
|
O=S1(=O)C=NN=CC23CN2C=NC31
| 198.207 | 47.6208 | -1.1487 | 6 | 0 | 19 | 74.23 |
CCC1=CC(OCCNC=O)=NS1
|
CCc1cc(OCCNC=O)ns1
| false |
CCCCCCC1CCC(CC)C1
|
c1cnsc1
| 200.263 | 51.0537 | 0.8303 | 4 | 1 | 25 | 51.22 |
COCC=C1C(=O)N=C2SNN=C12
|
COCC=C1C(=O)N=C2SNN=C12
| true |
CCCCC1C(C)CC2CCCC21
|
C=C1C(=O)N=C2SNN=C12
| 197.219 | 50.5627 | 0.1053 | 5 | 1 | 20 | 63.05 |
CN1C2C1C1(CO1)C1=C(O)SC=C21
|
CN1C2c3csc(O)c3C3(CO3)C21
| false |
CC1CCC2C3C(C)C3C3(CC3)C12
|
c1scc2c1C1NC1C21CO1
| 195.243 | 47.9058 | 1.0479 | 4 | 1 | 22 | 35.77 |
CC12C3COC(C13)C1N2CS1(=O)=O
|
CC12C3COC(C31)C1N2CS1(=O)=O
| false |
CC1(C)CC2C1C1CCC3C1C23C
|
O=S1(=O)CN2C3C4COC(C43)C21
| 201.247 | 44.5388 | -0.5825 | 4 | 0 | 24 | 46.61 |
CC(=N)N1CCC2=C(CC1)C=CS2
|
CC(=N)N1CCc2ccsc2CC1
| false |
CC(C)C1CCC2CCCC2CC1
|
c1cc2c(s1)CCNCC2
| 194.303 | 56.7007 | 2.14587 | 2 | 1 | 27 | 27.09 |
ON=C1SN2C(=C1)C1NC1CC2=N
|
N=C1CC2NC2c2cc(=NO)sn21
| false |
CCC1CC2C(C)CC3CC3C2C1
|
N=C1CC2NC2c2cc(=N)sn21
| 196.235 | 47.0649 | 0.08147 | 6 | 3 | 21 | 83.31 |
CC(=O)CC1CN2C=C(Cl)C=C2N1
|
CC(=O)CC1Cn2cc(Cl)cc2N1
| false |
CC(C)CC1CC2CC(C)CC2C1
|
c1cc2n(c1)CCN2
| 198.653 | 52.1507 | 1.9147 | 3 | 1 | 24 | 34.03 |
ON=C1COC2=C1S(=O)(=O)NC2=N
|
N=C1NS(=O)(=O)C2=C1OCC2=NO
| false |
CCC1CCC2C(C)CC(C)(C)C12
|
N=C1COC2=C1S(=O)(=O)NC2=N
| 203.179 | 41.9817 | -1.03133 | 6 | 3 | 18 | 111.84 |
OC1=C2CC3C=COC=C3C2=CS1
|
Oc1scc2c1CC1C=COC=C21
| false |
CC1CCC2C1CC1CCCCC12
|
C1=CC2Cc3cscc3C2=CO1
| 192.239 | 51.3798 | 2.5108 | 3 | 1 | 21 | 29.46 |
CC1CC2=C(C(CO2)C#N)S1(=O)=O
|
CC1CC2=C(C(C#N)CO2)S1(=O)=O
| false |
CCC1CCC2CC(C)C(C)(C)C12
|
O=S1(=O)CCC2=C1CCO2
| 199.231 | 45.0798 | 0.57498 | 4 | 0 | 22 | 67.16 |
CC(CO)C1=C(C=NN)C(O)=CS1
|
CC(CO)c1scc(O)c1C=NN
| false |
CCCC1C(C)CCC1C(C)CC
|
c1ccsc1
| 200.263 | 53.266 | 0.8421 | 5 | 3 | 25 | 78.84 |
CC=C1OC2=NSC(CCC=C1)=N2
|
CC=C1C=CCCc2nc(ns2)O1
| false |
CCC1CCCCC2CCC(C1)C2
|
C=C1C=CCCc2nc(ns2)O1
| 194.259 | 51.755 | 2.3231 | 4 | 0 | 23 | 35.01 |
COC(CO)CC(C)C1=NN=NS1
|
COC(CO)CC(C)c1nnns1
| false |
CCC(CC)CC(C)C1CCCC1
|
c1nnns1
| 203.267 | 48.6188 | 0.434 | 6 | 1 | 26 | 68.13 |
NC(=S)N1C=CC(CNCC=C)=C1
|
C=CCNCc1ccn(C(N)=S)c1
| false |
CCCCCC1CCC(C(C)C)C1
|
c1cc[nH]c1
| 195.291 | 58.5191 | 0.8554 | 3 | 2 | 26 | 42.98 |
C#CC1=NSC2=C1CC=COCO2
|
C#Cc1nsc2c1CC=COCO2
| false |
CCC1CCC2CCCCCCC12
|
C1=COCOc2sncc2C1
| 193.227 | 49.473 | 1.5471 | 4 | 0 | 20 | 31.35 |
CC1NNC(=O)ON2C=CC(Cl)=C12
|
CC1NNC(=O)On2ccc(Cl)c21
| false |
CC1CCC(C)C2C(C)CCC2C1
|
O=C1NNCc2cccn2O1
| 201.613 | 46.1044 | 0.8589 | 4 | 2 | 21 | 55.29 |
CN1C(C2CO2)C(NC(N)=S)C1=O
|
CN1C(=O)C(NC(N)=S)C1C1CO1
| false |
CC(C)CC1C(C)C(C)C1C1CC1
|
O=C1CC(C2CO2)N1
| 201.251 | 50.0071 | -1.5724 | 3 | 2 | 24 | 70.89 |
S=C1NC2=NC=COC=CN=C2N1
|
S=c1[nH]c2nccoccnc2[nH]1
| false |
CC1CC2CCCCCCCC2C1
|
S=c1[nH]c2nccoccnc2[nH]1
| 194.219 | 48.9674 | 1.73289 | 4 | 2 | 19 | 70.5 |
O=C1C2OCC3CC2S(=O)(=O)C1C3
|
O=C1C2OCC3CC1S(=O)(=O)C2C3
| false |
CC1C2CCC3CC1C(C)(C)C2C3
|
O=C1C2OCC3CC1S(=O)(=O)C2C3
| 202.231 | 43.9668 | -0.4701 | 4 | 0 | 23 | 60.44 |
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