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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCCC1=NSC2=C1C(C)NC2
|
CNCCc1nsc2c1C(C)NC2
| false |
CCCCC1CCC2CCC(C)C12
|
c1nsc2c1CNC2
| 197.307 | 54.9994 | 1.0692 | 4 | 2 | 28 | 36.95 |
CC(CCC#N)C1CCNS1(=O)=O
|
CC(CCC#N)C1CCNS1(=O)=O
| true |
CCCCC(C)C1CCCC1(C)C
|
O=S1(=O)CCCN1
| 202.279 | 49.3385 | 0.61798 | 3 | 1 | 27 | 69.96 |
CC1C2N1C1CC2(CC=O)S1(=O)=O
|
CC1C2N1C1CC2(CC=O)S1(=O)=O
| true |
CCCC12CC(C3C(C)C31)C2(C)C
|
O=S1(=O)C2CC1N1CC21
| 201.247 | 45.8258 | -0.4549 | 4 | 0 | 24 | 54.22 |
CCC1=NSC2=C1CCC21CNC1
|
CCc1nsc2c1CCC21CNC1
| false |
CCC1CCC2C1CCC21CCC1
|
c1nsc2c1CCC21CNC1
| 194.303 | 54.3607 | 1.4927 | 3 | 1 | 27 | 24.92 |
CC(=C)C(CO)NC(=S)N(N)C=O
|
C=C(C)C(CO)NC(=S)N(N)C=O
| false |
CCC(C)C(C)CC(CC)C(C)C
| 203.267 | 53.5119 | -0.87 | 4 | 3 | 26 | 78.59 |
|
CNC1CC(C=O)C(C)S(=O)(=O)C1
|
CNC1CC(C=O)C(C)S(=O)(=O)C1
| true |
CCC1CC(CC)C(C)C(C)(C)C1
|
O=S1(=O)CCCCC1
| 205.279 | 50.2675 | -0.4035 | 4 | 1 | 28 | 63.24 |
S=C1NNC2CC2ON1CC1CC1
|
S=C1NNC2CC2ON1CC1CC1
| true |
CC1CCC2CC2CC1CC1CC1
|
S=C1NNC2CC2ON1CC1CC1
| 199.279 | 51.5774 | 0.1636 | 3 | 2 | 26 | 36.53 |
NC1=NN2C=C(Cl)C(C=C)=C2C=N1
|
C=Cc1c(Cl)cn2nc(N)ncc12
| false |
CCC1C(C)CC2CC(C)CCC21
|
c1cc2cncnn2c1
| 194.625 | 52.5004 | 1.6079 | 4 | 1 | 20 | 56.21 |
CC(C)=C1CNC(N)=C1S(N)(=O)=O
|
CC(C)=C1CNC(N)=C1S(N)(=O)=O
| true |
CC(C)C1CCC(C)C1C(C)(C)C
|
C=C1C=CNC1
| 203.267 | 50.6973 | -0.6577 | 4 | 3 | 26 | 98.21 |
NCC=C(CO)OS(=O)(=O)C=CN
|
NC=CS(=O)(=O)OC(=CCN)CO
| false |
CCCC(CC)CC(C)(C)CCC
| 208.239 | 47.5554 | -1.4024 | 6 | 3 | 25 | 115.64 |
|
CC1CCC(C1)=CC=CS(N)(=O)=O
|
CC1CCC(=CC=CS(N)(=O)=O)C1
| false |
CC1CCC(CCCC(C)(C)C)C1
|
C=C1CCCC1
| 201.291 | 53.3452 | 1.535 | 2 | 1 | 28 | 60.16 |
CC=CC(=CO)C1=C(Cl)C(O)=CO1
|
CC=CC(=CO)c1occ(O)c1Cl
| false |
CCCC(CC)C1CCC(C)C1C
|
c1ccoc1
| 200.621 | 50.8026 | 3.1136 | 3 | 2 | 22 | 53.6 |
CC#CC(=C)C1(CC1)NS(C)(=O)=O
|
C=C(C#CC)C1(NS(C)(=O)=O)CC1
| false |
CCCC(C)C1(CC(C)(C)C)CC1
|
C1CC1
| 199.275 | 52.5345 | 0.6477 | 2 | 1 | 26 | 46.17 |
CNCC=C(C)C=CS(=O)(=O)NN
|
CNCC=C(C)C=CS(=O)(=O)NN
| true |
CCCCC(C)CCC(C)(C)CC
| 205.283 | 53.0666 | -0.5411 | 4 | 3 | 28 | 84.22 |
|
NS(=O)(=O)CC1CCC(=C)CC1=O
|
C=C1CCC(CS(N)(=O)=O)C(=O)C1
| false |
CC1CCC(CC(C)(C)C)C(C)C1
|
C=C1CCCC(=O)C1
| 203.263 | 49.4622 | 0.2003 | 3 | 1 | 26 | 77.23 |
CC=COC(C=CCO)S(O)(=O)=O
|
CC=COC(C=CCO)S(=O)(=O)O
| false |
CCCCC(CCCC)C(C)(C)C
| 208.235 | 47.4614 | 0.299 | 4 | 2 | 25 | 83.83 |
|
OC1CNC2(CN3SC(=O)N=C23)C1
|
O=c1nc2n(s1)CC21CC(O)CN1
| false |
CC1CC2CC3(CCC(C)C3)C2C1
|
O=c1nc2n(s1)CC21CCCN1
| 199.235 | 46.6785 | -1.1321 | 6 | 2 | 22 | 67.15 |
CCN(C)C(=N)C1=C(OC)SN=N1
|
CCN(C)C(=N)c1nnsc1OC
| false |
CCC(C)C(C)C1CCCC1CC
|
c1csnn1
| 200.267 | 51.5937 | 0.82377 | 5 | 1 | 25 | 62.1 |
CC(=CC1=NNC(=N)S1)C(C)(C)N
|
CC(=Cc1n[nH]c(=N)s1)C(C)(C)N
| false |
CC1CCC(CC(C)C(C)(C)C)C1
|
N=c1[nH]ncs1
| 198.295 | 54.2368 | 1.09127 | 4 | 3 | 27 | 78.55 |
CCONC(=O)C(C)S(=O)(=O)CC
|
CCONC(=O)C(C)S(=O)(=O)CC
| true |
CCCCC(C)C(C)C(C)(C)CC
| 209.267 | 48.6915 | -0.1227 | 4 | 1 | 28 | 72.47 |
|
CCC1=CS(=O)(=O)C(=C)C1=CC=O
|
C=C1C(=CC=O)C(CC)=CS1(=O)=O
| false |
CCCC1C(CC)CC(C)(C)C1C
|
C=C1C=CS(=O)(=O)C1=C
| 198.243 | 50.5808 | 1.3477 | 3 | 0 | 23 | 51.21 |
CC1=C2NC3=C(N)SC=C3C2=CO1
|
Cc1occ2c1[nH]c1c(N)scc12
| false |
CC1CCC2C1CC1C(C)CCC12
|
c1occ2c1[nH]c1cscc12
| 192.243 | 55.0971 | 2.86622 | 3 | 2 | 21 | 54.95 |
CCN1C(C)C11CNS(=O)(=O)C1O
|
CCN1C(C)C12CNS(=O)(=O)C2O
| false |
CCC1C(C)C12CCC(C)(C)C2C
|
O=S1(=O)CC2(CN2)CN1
| 206.267 | 47.5023 | -1.2994 | 4 | 2 | 27 | 69.41 |
C=C1OCC2NC3CS(=O)(=O)OC123
|
C=C1OCC2NC3CS(=O)(=O)OC123
| true |
CC1CCC2CC3CC(C)(C)CC123
|
C=C1OCC2NC3CS(=O)(=O)OC123
| 203.219 | 43.4065 | -1.0305 | 5 | 1 | 22 | 64.63 |
CC1NC2CC=CS(=O)(=O)C12C=C
|
C=CC12C(C)NC1CC=CS2(=O)=O
| false |
CCC12C(C)CC1CCCC2(C)C
|
O=S1(=O)C=CCC2NCC21
| 199.275 | 51.9905 | 0.6037 | 3 | 1 | 26 | 46.17 |
CCC(=C)C1=C2N(N)C=NC2=NS1
|
C=C(CC)c1snc2ncn(N)c12
| false |
CCC(C)C1CCC2CCC(C)C21
|
c1nc2nscc2[nH]1
| 194.263 | 54.8804 | 1.6298 | 5 | 1 | 23 | 56.73 |
CNC1=C(O)SC(=C1)C(=O)NC=N
|
CNc1cc(C(=O)NC=N)sc1O
| false |
CCCC(C)C1CC(C)C(CC)C1
|
c1ccsc1
| 199.235 | 51.7804 | 0.83227 | 5 | 4 | 22 | 85.21 |
CNC(CC(N)=O)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(CC(N)=O)NC
| false |
CCCC(C)(C)C(CC)CC(C)C
| 204.251 | 49.2789 | -1.5447 | 4 | 2 | 25 | 89.26 |
|
CCN(C)C1=C(CC)SN=C1C=C
|
C=Cc1nsc(CC)c1N(C)CC
| false |
CCC(C)C1C(CC)CCC1CC
|
c1cnsc1
| 196.319 | 60.527 | 2.8046 | 3 | 0 | 29 | 16.13 |
S=C1NC2=NC=COCC2C2CN12
|
S=C1NC2=NC=COCC2C2CN12
| true |
CC1CC2CCCCCC2C2CC12
|
S=C1NC2=NC=COCC2C2CN12
| 195.247 | 52.2447 | 0.0748 | 3 | 1 | 22 | 36.63 |
CC1=C(C)C(N)C2(CC12)S(N)(=O)=O
|
CC1=C(C)C2CC2(S(N)(=O)=O)C1N
| false |
CC1C(C)C2CC2(C(C)(C)C)C1C
|
C1=CC2CC2C1
| 202.279 | 50.2946 | -0.2891 | 3 | 2 | 27 | 86.18 |
CC1(CC=NNC(=S)N1)C=CC=C
|
C=CC=CC1(C)CC=NNC(=S)N1
| false |
CCCCC1(C)CCCCC(C)C1
|
S=C1NCCC=NN1
| 195.291 | 59.7204 | 1.3409 | 2 | 2 | 26 | 36.42 |
CC=CC1=C2NCC2=C(CCN)S1
|
CC=Cc1sc(CCN)c2c1NC2
| false |
CCCC1CC(CCC)C2CCC12
|
c1scc2c1CN2
| 194.303 | 59.1121 | 2.2079 | 3 | 2 | 27 | 38.05 |
CC(C=O)C(=O)C1(CC1)S(N)(=O)=O
|
CC(C=O)C(=O)C1(S(N)(=O)=O)CC1
| false |
CCC(C)C(C)C1(C(C)(C)C)CC1
|
C1CC1
| 205.235 | 45.3072 | -0.7884 | 4 | 1 | 24 | 94.3 |
NCCC#CC1CN(C=N)S1(=O)=O
|
N=CN1CC(C#CCCN)S1(=O)=O
| false |
CCCCCC1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 201.251 | 49.6449 | -1.04033 | 4 | 2 | 24 | 87.25 |
O=S(=O)(CC1CO1)C1=COCCC1
|
O=S(=O)(CC1CO1)C1=COCCC1
| true |
CC(C)(CC1CC1)C1CCCCC1
|
O=S(=O)(CC1CO1)C1=COCCC1
| 204.247 | 46.7958 | 0.4518 | 4 | 0 | 25 | 55.9 |
ClC1=C2SC=CN2C2=C1C=CCN2
|
Clc1c2c(n3ccsc13)NCC=C2
| false |
CC1C2CCCCC2C2CCCC12
|
C1=Cc2cc3sccn3c2NC1
| 210.689 | 57.8077 | 3.0929 | 3 | 1 | 20 | 16.44 |
CC=C(CO)S(=O)(=O)OC1CC1O
|
CC=C(CO)S(=O)(=O)OC1CC1O
| true |
CCC(CC)C(C)(C)CC1CC1C
|
C1CC1
| 208.235 | 45.2594 | -0.6379 | 5 | 2 | 25 | 83.83 |
CCC1C(O)C2=C(Cl)C=CC1=C2O
|
CCC1c2ccc(Cl)c(c2O)C1O
| false |
CCC1C(C)C2C(C)CCC1C2C
|
c1cc2cc(c1)CC2
| 198.649 | 51.1086 | 2.5862 | 2 | 2 | 24 | 40.46 |
CN1C2C(=C)OC=C2NC(=S)N1C
|
C=C1OC=C2NC(=S)N(C)N(C)C12
| false |
CC1CC2CCC(C)C2C(C)C1C
|
C=C1OC=C2NC(=S)NNC12
| 197.263 | 53.3557 | 0.407 | 3 | 1 | 24 | 27.74 |
C#CC=C1COC(=C1)C1=NSN=N1
|
C#CC=C1C=C(c2nnsn2)OC1
| false |
CCCC1CCC(C2CCCC2)C1
|
C=C1C=C(c2nnsn2)OC1
| 191.215 | 48.549 | 0.8638 | 5 | 0 | 18 | 47.9 |
ClC1=C(CC=C)N(OCC#N)C=C1
|
C=CCc1c(Cl)ccn1OCC#N
| false |
CCCCC1CCC(C)C1CCC
|
c1cc[nH]c1
| 196.637 | 50.403 | 1.82218 | 3 | 0 | 22 | 37.95 |
CC(C)(CN)CC1=C(Cl)C=C(O)N1
|
CC(C)(CN)Cc1[nH]c(O)cc1Cl
| false |
CCC(C)(C)CC1CC(C)CC1C
|
c1cc[nH]c1
| 202.685 | 54.0069 | 1.9011 | 2 | 3 | 28 | 62.04 |
O=CC(=O)CN=C1SNC2=C1OC2
|
O=CC(=O)CN=c1s[nH]c2c1OC2
| false |
CCC(C)CCC1CCC2CCC12
|
N=c1s[nH]c2c1OC2
| 198.203 | 44.5027 | -0.3627 | 5 | 1 | 19 | 71.52 |
CC1CCN(C)C(=S)NC(=C)OC1
|
C=C1NC(=S)N(C)CCC(C)CO1
| false |
CC1CCC(C)CC(C)C(C)CC1
|
C=C1NC(=S)NCCCCO1
| 200.307 | 57.2367 | 1.3203 | 2 | 1 | 29 | 24.5 |
CCCC1=C2CCON=CC2=NS1
|
CCCc1snc2c1CCON=C2
| false |
CCCC1CCC2CCCCCC12
|
C1=NOCCc2csnc21
| 196.275 | 53.359 | 2.0022 | 4 | 0 | 25 | 34.48 |
CC(C)C=CCCC1=CC=C(C)S1
|
Cc1ccc(CCC=CC(C)C)s1
| false |
CC(C)CCCCC1CCC(C)C1
|
c1ccsc1
| 194.343 | 61.355 | 4.20132 | 1 | 0 | 31 | 0 |
CC1CC(CS1(=O)=O)C(=O)C1CC1
|
CC1CC(C(=O)C2CC2)CS1(=O)=O
| false |
CC(C1CC1)C1CC(C)C(C)(C)C1
|
O=C(C1CC1)C1CCS(=O)(=O)C1
| 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
CC12OCC3C(NS1(=O)=O)C(O)C23
|
CC12OCC3C(NS1(=O)=O)C(O)C32
| false |
CC1C2CC(C)(C)C3(C)CCC2C13
|
O=S1(=O)NC2CC3C2COC31
| 205.235 | 43.1873 | -1.3587 | 4 | 2 | 24 | 75.63 |
CC12OC1C1=C(C(=N)SN1)C2(C)O
|
CC1(O)c2c([nH]sc2=N)C2OC21C
| false |
CC1CCC2C1C(C)(C)C1(C)CC21
|
N=c1s[nH]c2c1CC1OC21
| 198.247 | 46.3262 | 0.60677 | 4 | 3 | 23 | 72.4 |
CS(=O)(=O)N1CC=CC2(CC2O)N1
|
CS(=O)(=O)N1CC=CC2(CC2O)N1
| true |
CC1CC12CCCC(C(C)(C)C)C2
|
C1=CC2(CC2)NNC1
| 204.251 | 47.1803 | -1.1742 | 4 | 2 | 25 | 69.64 |
CON=CC=CC1=C(C)SC=C1O
|
CON=CC=Cc1c(O)csc1C
| false |
CCCCCCC1C(C)CCC1C
|
c1ccsc1
| 197.259 | 55.2558 | 2.40752 | 4 | 1 | 24 | 41.82 |
C=CC(CNN1C=NSC1=N)C#N
|
C=CC(C#N)CNn1cnsc1=N
| false |
CCC(CC)CCC1CCCC1C
|
N=c1[nH]cns1
| 195.251 | 49.4864 | 0.29335 | 6 | 2 | 22 | 77.49 |
C1C2CC3=C(C12)C1=C(CO3)C=CS1
|
c1cc2c(s1)C1=C(CC3CC13)OC2
| false |
C1CC2CCC3CC4CC4C3C2C1
|
c1cc2c(s1)C1=C(CC3CC13)OC2
| 190.267 | 52.242 | 3.0292 | 2 | 0 | 23 | 9.23 |
CNCC(C=C)=NOS(=O)(=O)CN
|
C=CC(CNC)=NOS(=O)(=O)CN
| false |
CCCC(CC)CCC(C)(C)CC
| 207.255 | 50.6179 | -0.9896 | 6 | 2 | 26 | 93.78 |
|
CCC1=C2N(C)NC(=O)OC2=NS1
|
CCc1snc2c1N(C)NC(=O)O2
| false |
CCC1CCC2CC(C)CC(C)C12
|
O=C1NNc2csnc2O1
| 199.235 | 49.0547 | 1.1587 | 5 | 1 | 22 | 54.46 |
NN=C1CC(C=C1)C1=NNC(=O)S1
|
NN=C1C=CC(c2n[nH]c(=O)s2)C1
| false |
CCC1CCC(C2CCC(C)C2)C1
|
N=C1C=CC(c2n[nH]c(=O)s2)C1
| 196.235 | 50.8551 | 0.1896 | 5 | 2 | 21 | 84.13 |
CC=C(NC(=S)NN=C)C#CC=O
|
C=NNC(=S)NC(C#CC=O)=CC
| false |
CCCCC(CC)CC(C)CCC
| 195.247 | 56.0154 | 0.1722 | 3 | 2 | 22 | 53.49 |
|
NS(=O)(=O)C1=NOC(=O)C11CCN1
|
NS(=O)(=O)C1=NOC(=O)C12CCN2
| false |
CC1CCC(C(C)(C)C)C12CCC2
|
O=C1ON=CC12CCN2
| 205.195 | 41.9849 | -2.1227 | 6 | 2 | 20 | 110.85 |
CC=C(C(C)C=O)C1=NOC=C1Cl
|
CC=C(c1nocc1Cl)C(C)C=O
| false |
CCC(C)C(CC)C1CCCC1C
|
c1cnoc1
| 199.637 | 50.392 | 2.5663 | 3 | 0 | 23 | 43.1 |
CC1CC2(O)C(OC=C)C2S1(=O)=O
|
C=COC1C2C1(O)CC(C)S2(=O)=O
| false |
CCCC1C2C(C)(C)C(C)CC12C
|
O=S1(=O)CCC2CC21
| 204.247 | 46.8066 | -0.1646 | 4 | 1 | 25 | 63.6 |
CC1C2C(C(C)=O)S(=O)(=O)C1C2=O
|
CC(=O)C1C2C(=O)C(C2C)S1(=O)=O
| false |
CC(C)C1C2C(C)C(C2C)C1(C)C
|
O=C1C2CC1S(=O)(=O)C2
| 202.231 | 44.8378 | -0.424 | 4 | 0 | 23 | 68.28 |
CC1ON(C(CN)C=C1)S(C)(=O)=O
|
CC1C=CC(CN)N(S(C)(=O)=O)O1
| false |
CCC1CCC(C)CC1C(C)(C)C
|
C1=CCONC1
| 206.267 | 49.2122 | -0.5348 | 4 | 1 | 27 | 72.63 |
COCC1C2CN1C1=CSC(C)=C21
|
COCC1C2CN1c1csc(C)c12
| false |
CCCC1C2CC1C1C(C)CCC21
|
c1scc2c1C1CN2C1
| 195.287 | 54.807 | 1.98872 | 3 | 0 | 26 | 12.47 |
OCC1NCC1(C#N)C1=NN=CS1
|
N#CC1(c2nncs2)CNC1CO
| false |
CCC1CCC1(CC)C1CCCC1
|
c1nnc(C2CNC2)s1
| 196.235 | 46.0765 | -0.73642 | 6 | 2 | 21 | 81.83 |
ClC1=CNC2=CC1=NCCCC#C2
|
ClC1=CNC2=CC1=NCCCC#C2
| true |
CC1CCC2CCCCCCC1C2
|
C1#CC2=CC(=NCCC1)C=CN2
| 192.649 | 54.4667 | 1.7919 | 2 | 1 | 22 | 24.39 |
CC1C(CC=C)C(O)(C=C)S1(=O)=O
|
C=CCC1C(C)S(=O)(=O)C1(O)C=C
| false |
CCCC1C(C)C(C)(C)C1(C)CC
|
O=S1(=O)CCC1
| 202.275 | 51.8326 | 0.8702 | 3 | 1 | 27 | 54.37 |
NCC(ON=C)OC1=CC=C(O)S1
|
C=NOC(CN)Oc1ccc(O)s1
| false |
CCCC(CC)CC1CCC(C)C1
|
c1ccsc1
| 202.235 | 50.0882 | 0.7495 | 6 | 2 | 23 | 77.07 |
NN=C(C(N)=O)C(=C)C1=NC=CS1
|
C=C(C(=NN)C(N)=O)c1nccs1
| false |
CCC(C(C)C)C(C)C1CCCC1
|
c1cscn1
| 196.235 | 51.9648 | -0.0437 | 5 | 2 | 21 | 94.36 |
CC(O)CCC1=NC(=CS1)C(C)O
|
CC(O)CCc1nc(C(C)O)cs1
| false |
CC(C)CCC1CCC(C(C)C)C1
|
c1cscn1
| 201.291 | 52.7496 | 1.5098 | 4 | 2 | 28 | 53.35 |
CCC(=O)CC1=NC=C(Cl)C=C1Cl
|
CCC(=O)Cc1ncc(Cl)cc1Cl
| false |
CCC(C)CC1CCC(C)CC1C
|
c1ccncc1
| 218.083 | 53.259 | 2.91 | 2 | 0 | 22 | 29.96 |
CCON(C=C)C(=S)NNC(C)C
|
C=CN(OCC)C(=S)NNC(C)C
| false |
CCCC(CC)C(C)CCC(C)C
| 203.311 | 57.6674 | 1.1709 | 3 | 2 | 30 | 36.53 |
|
CN1C2CC3C4C=C(NC1=S)C2C34
|
CN1C(=S)NC2=CC3C4CC1C2C34
| false |
CC1CC2CC3C4CC(C1C)C2C34
|
S=C1NC2=CC3C4CC(N1)C2C34
| 192.287 | 53.9447 | 0.9545 | 1 | 1 | 25 | 15.27 |
N=C1N(CC=O)NS(=O)(=O)C11CO1
|
N=C1N(CC=O)NS(=O)(=O)C12CO2
| false |
CCCC1CC(C)(C)C2(CC2)C1C
|
N=C1NNS(=O)(=O)C12CO2
| 205.195 | 41.2352 | -1.96093 | 5 | 2 | 20 | 102.86 |
C=C(C1CCC2NC12)C1=CSC=C1
|
C=C(c1ccsc1)C1CCC2NC21
| false |
CC(C1CCCC1)C1CCC2CC21
|
C=C(c1ccsc1)C1CCC2NC21
| 191.299 | 56.7887 | 2.5117 | 2 | 1 | 26 | 21.94 |
CCC(N)C1=NC(CNC=N)=CS1
|
CCC(N)c1nc(CNC=N)cs1
| false |
CCCCC1CCC(C(C)CC)C1
|
c1cscn1
| 198.295 | 54.9568 | 1.24957 | 4 | 3 | 27 | 74.79 |
CC12NC1C1C3C1S(=O)(=O)CC23O
|
CC12NC1C1C3C1S(=O)(=O)CC32O
| false |
CC1(C)CC2(C)C3C(C31)C1CC12C
|
O=S1(=O)CC2C3NC3C3C2C31
| 201.247 | 44.8333 | -1.4954 | 4 | 2 | 24 | 76.31 |
CCC1=CNC(=S)NC2C(N)CC12
|
CCC1=CNC(=S)NC2C(N)CC12
| true |
CCC1CCC(C)CC2C(C)CC12
|
S=C1NC=CC2CCC2N1
| 197.307 | 57.1138 | 0.4738 | 2 | 3 | 28 | 50.08 |
CC1OC(C=O)C1C1=CNC(=O)S1
|
CC1OC(C=O)C1c1c[nH]c(=O)s1
| false |
CCC1CC(C)C1C1CCC(C)C1
|
O=c1[nH]cc(C2COC2)s1
| 199.231 | 48.0797 | 0.5062 | 4 | 1 | 22 | 59.16 |
ClC1=CN(C=NC1=O)C(C=O)C#N
|
N#CC(C=O)n1cnc(=O)c(Cl)c1
| false |
CCC(CC)C1CCC(C)C(C)C1
|
O=c1cc[nH]cn1
| 197.581 | 44.221 | 0.16028 | 5 | 0 | 17 | 75.75 |
NC1=NC=C(S1)N1CC=CS1(=O)=O
|
Nc1ncc(N2CC=CS2(=O)=O)s1
| false |
CC1CCC(C2CCCC2(C)C)C1
|
O=S1(=O)C=CCN1c1cncs1
| 217.275 | 51.9322 | 0.3888 | 5 | 1 | 20 | 76.29 |
CC(=COCCCO)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C)=COCCCO
| false |
CCCCCCC(C)C(C)(C)CC
| 204.247 | 49.1646 | 0.2522 | 4 | 1 | 25 | 63.6 |
|
CC1CNC(=S)N(C1)N=COC=O
|
CC1CNC(=S)N(N=COC=O)C1
| false |
CCCCCC1CC(C)CCC1C
|
S=C1NCCCN1
| 201.251 | 52.1117 | -0.0711 | 4 | 1 | 24 | 53.93 |
CNC(=S)NC1=NC(=C)C(O)CC1
|
C=C1N=C(NC(=S)NC)CCC1O
| false |
CCC(C)CC1CCC(C)C(C)C1
|
C=C1CCCC=N1
| 199.279 | 56.6092 | 0.1472 | 3 | 3 | 26 | 56.65 |
NN1C=NC(O)=C1OS(=O)(=O)C#C
|
C#CS(=O)(=O)Oc1c(O)ncn1N
| false |
CCC(C)(C)CC1C(C)CCC1C
|
c1c[nH]cn1
| 203.179 | 42.423 | -1.3982 | 7 | 2 | 18 | 107.44 |
CC1(CO)CC2=CSC=C2N=CN1
|
CC1(CO)Cc2cscc2N=CN1
| false |
CCC1(C)CCCC2CCCC2C1
|
C1=Nc2cscc2CCN1
| 196.275 | 54.8015 | 1.3046 | 4 | 2 | 25 | 44.62 |
NC1CCOC1=CS(=O)(=O)OC=C
|
C=COS(=O)(=O)C=C1OCCC1N
| false |
CCCC(C)(C)CC1CCCC1C
|
C=C1CCCO1
| 205.235 | 46.8292 | 0.0653 | 5 | 1 | 24 | 78.62 |
C=C1C2CC(C2)N2N1C(=N)SC2=O
|
C=C1C2CC(C2)n2c(=O)sc(=N)n21
| false |
CC1CC(C)C2C(C)C3CC(C3)C12
|
C=C1C2CC(C2)n2c(=O)sc(=N)n21
| 195.247 | 49.5147 | 0.62617 | 5 | 1 | 22 | 50.78 |
C=C1CNC2CCNC(C1)S2(=O)=O
|
C=C1CNC2CCNC(C1)S2(=O)=O
| true |
CC1CCC2CCCC(C1)C2(C)C
|
C=C1CNC2CCNC(C1)S2(=O)=O
| 202.279 | 50.8752 | -0.4038 | 4 | 2 | 27 | 58.2 |
CC1=C(O)N(C=CC=NO)C(=O)S1
|
Cc1sc(=O)n(C=CC=NO)c1O
| false |
CCCCCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 200.219 | 50.5893 | 0.85452 | 6 | 2 | 21 | 74.82 |
CC1(CNC(=S)N1CC=NO)C#C
|
C#CC1(C)CNC(=S)N1CC=NO
| false |
CCCCC1C(C)CCC1(C)CC
|
S=C1NCCN1
| 197.263 | 54.8232 | 0.0284 | 3 | 2 | 24 | 47.86 |
CC1C2NC2C2CC2S(=O)(=O)N1O
|
CC1C2NC2C2CC2S(=O)(=O)N1O
| true |
CC1C2CC2C2CC2C(C)(C)C1C
|
O=S1(=O)NCC2NC2C2CC21
| 204.251 | 44.614 | -0.8616 | 4 | 2 | 25 | 79.55 |
CC=CC1=C(NC=N)N(N)SC1=O
|
CC=Cc1c(NC=N)n(N)sc1=O
| false |
CCCC1C(C)CC(C)C1CCC
|
O=c1cc[nH]s1
| 198.251 | 55.8438 | 0.67567 | 5 | 3 | 23 | 83.9 |
CC1C2C1C(=O)NOC1=C2SN=C1
|
CC1C2C(=O)NOc3cnsc3C12
| false |
CC1CCC2CCCC2C2C(C)C12
|
O=C1NOc2cnsc2C2CC12
| 196.231 | 46.2797 | 0.9162 | 4 | 1 | 21 | 51.22 |
CCC=CC(N)COC1=NSC=N1
|
CCC=CC(N)COc1ncsn1
| false |
CCCCC(C)CCC1CCCC1
|
c1ncsn1
| 199.279 | 52.8104 | 1.2104 | 5 | 1 | 26 | 61.03 |
CC(N)(C=CNC(N)=S)C#CCN
|
CC(N)(C#CCN)C=CNC(N)=S
| false |
CCCCC(C)(C)CCCC(C)C
| 198.295 | 58.4839 | -0.9872 | 3 | 4 | 27 | 90.09 |
|
O=C1NC2=CSC=C2N=C1C1CO1
|
O=c1[nH]c2cscc2nc1C1CO1
| false |
CC1CC2CCCC2CC1C1CC1
|
O=c1[nH]c2cscc2nc1C1CO1
| 194.215 | 48.9337 | 1.0559 | 4 | 1 | 19 | 58.28 |
O=CNCC1=NSC2=C1CC1OC21
|
O=CNCc1nsc2c1CC1OC21
| false |
CCCCC1CCC2C1CC1CC12
|
c1nsc2c1CC1OC21
| 196.231 | 46.3357 | 0.3851 | 4 | 1 | 21 | 54.52 |
CNCC1(CC1)C1CCNS1(=O)=O
|
CNCC1(C2CCNS2(=O)=O)CC1
| false |
CCCC1(C2CCCC2(C)C)CC1
|
O=S1(=O)NCCC1C1CC1
| 204.295 | 50.9212 | -0.3223 | 3 | 2 | 29 | 58.2 |
O=C1N=C2N=CSN2CC2COC12
|
O=C1N=C2N=CSN2CC2COC12
| true |
CC1CC2CCCC2CC2CCC12
|
O=C1N=C2N=CSN2CC2COC12
| 197.219 | 48.461 | -0.1103 | 5 | 0 | 20 | 54.26 |
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