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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1C2COC=CCN2S1(=O)=O
|
CCC1C2COC=CCN2S1(=O)=O
| true |
CCC1C2CCCCCC2C1(C)C
|
O=S1(=O)CC2COC=CCN21
| 203.263 | 48.5848 | 0.3229 | 3 | 0 | 26 | 46.61 |
OC1=CN=C(NCC2(CN2)C=C)S1
|
C=CC1(CNc2ncc(O)s2)CN1
| false |
CCC1(CCC2CCC(C)C2)CC1
|
c1csc(NCC2CN2)n1
| 197.263 | 53.1992 | 0.7886 | 5 | 3 | 24 | 67.09 |
NC1=CC(Cl)=CC(=N)N=C1[N+]([O-])=O
|
N=c1cc(Cl)cc(N)c([N+](=O)[O-])n1
| false |
CC1CC(C)CC(C(C)C)C(C)C1
|
N=c1cccccn1
| 200.585 | 46.1685 | 0.70487 | 5 | 2 | 18 | 105.9 |
CN(C(N)=S)C1=CC(=CN)C(=O)O1
|
CN(C(N)=S)C1=CC(=CN)C(=O)O1
| true |
CCC1CC(C(C)C(C)C)CC1C
|
C=C1C=COC1=O
| 199.235 | 50.9938 | -0.5974 | 4 | 2 | 22 | 81.58 |
CC1CC2(C)CS(=O)(=O)N(C=O)C12
|
CC1CC2(C)CS(=O)(=O)N(C=O)C12
| true |
CCC1C2C(C)CC2(C)CC1(C)C
|
O=S1(=O)CC2CCC2N1
| 203.263 | 47.3658 | 0.2029 | 3 | 0 | 26 | 54.45 |
CCS(=O)(=O)C(=C)CC(=C)CC=C
|
C=CCC(=C)CC(=C)S(=O)(=O)CC
| false |
CCCC(C)CC(C)C(C)(C)CC
| 200.303 | 57.1718 | 2.4572 | 2 | 0 | 29 | 34.14 |
|
CC12OC1CS(=O)(=O)C21NCC1=O
|
CC12OC1CS(=O)(=O)C21NCC1=O
| true |
CC1CCC12C(C)(C)CC1CC12C
|
O=C1CNC12C1OC1CS2(=O)=O
| 203.219 | 42.8055 | -1.5591 | 5 | 1 | 22 | 75.77 |
CC1=CC2=C(S1)C=NC(ON2)=NO
|
Cc1cc2c(s1)C=NC(=NO)ON2
| false |
CCC1CCC2CC(C)CC2CC1
|
N=C1N=Cc2sccc2NO1
| 197.219 | 50.5792 | 1.57772 | 5 | 2 | 20 | 66.21 |
CCC1(CC1)N(N(C)C)C(=S)NC
|
CCC1(N(C(=S)NC)N(C)C)CC1
| false |
CCC(C)C(C(C)C)C1(CC)CC1
|
C1CC1
| 201.339 | 59.4397 | 1.2119 | 2 | 1 | 32 | 18.51 |
CC1CNC2CC(C2)S(=O)(=O)C1O
|
CC1CNC2CC(C2)S(=O)(=O)C1O
| true |
CC1CCC2CC(C2)C(C)(C)C1C
|
O=S1(=O)CCCNC2CC1C2
| 205.279 | 48.9033 | -0.5101 | 4 | 2 | 28 | 66.4 |
CC1(CCO1)C1=C(CN)SC(N)=N1
|
CC1(c2nc(N)sc2CN)CCO1
| false |
CCC1CC(C)CC1C1(C)CCC1
|
c1nc(C2CCO2)cs1
| 199.279 | 52.3388 | 0.8195 | 5 | 2 | 26 | 74.16 |
CC1=CC(=CS1)C(N)C(=C)C1CO1
|
C=C(C1CO1)C(N)c1csc(C)c1
| false |
CC1CCC(C(C)C(C)C2CC2)C1
|
C=C(Cc1ccsc1)C1CO1
| 195.287 | 54.8644 | 2.01132 | 3 | 1 | 26 | 38.55 |
OC1=CC2=C(NN3C=CC(=O)N23)S1
|
O=c1ccn2[nH]c3sc(O)cc3n12
| false |
CC1CC2CC3CCC(C)C3C2C1
|
O=c1ccn2[nH]c3sccc3n12
| 195.203 | 48.5145 | 0.6474 | 5 | 2 | 18 | 61.91 |
O=C1NOCC2CC1(C#C)S2(=O)=O
|
C#CC12CC(CONC1=O)S2(=O)=O
| false |
CCC12CC(CCCC1C)C2(C)C
|
O=C1NOCC2CC1S2(=O)=O
| 201.203 | 42.9835 | -1.3931 | 4 | 1 | 20 | 72.47 |
CC1=C(Cl)C=C(NO)C=C1CC=O
|
Cc1c(Cl)cc(NO)cc1CC=O
| false |
CCCC1CC(CC)CC(C)C1C
|
c1ccccc1
| 199.637 | 51.3662 | 2.19092 | 3 | 2 | 23 | 49.33 |
COC(C#C)C(=O)S(=O)(=O)C(C)=O
|
C#CC(OC)C(=O)S(=O)(=O)C(C)=O
| false |
CCC(CC)C(C)C(C)(C)C(C)C
| 204.203 | 44.2378 | -0.8775 | 5 | 0 | 21 | 77.51 |
|
ON=C1C2CC(N2)C11CS(=O)(=O)O1
|
O=S1(=O)CC2(O1)C(=NO)C1CC2N1
| false |
CCC1C2CC(C2)C12CC(C)(C)C2
|
N=C1C2CC(N2)C12CS(=O)(=O)O2
| 204.207 | 42.153 | -1.3405 | 6 | 2 | 21 | 87.99 |
CC(=CC1=CSC(=N1)C(N)=N)C#N
|
CC(C#N)=Cc1csc(C(=N)N)n1
| false |
CCC(C)CC1CCC(C(C)C)C1
|
c1cscn1
| 192.247 | 52.3941 | 1.35405 | 4 | 2 | 21 | 86.55 |
C=CC1CC2C1(CCS2(=O)=O)C#C
|
C#CC12CCS(=O)(=O)C1CC2C=C
| false |
CCC1CC2C(C)(C)CCC12CC
|
O=S1(=O)CCC2CCC21
| 196.271 | 51.7618 | 0.999 | 2 | 0 | 25 | 34.14 |
CC1CONC(=N)C2=C(C)SC=C12
|
Cc1scc2c1C(=N)NOCC2C
| false |
CC1CCCC(C)C2C(C)CCC12
|
N=C1NOCCc2cscc21
| 196.275 | 53.3874 | 2.02019 | 3 | 2 | 25 | 45.11 |
ClC1=CN=C2N=NC(=O)C=NC2=C1
|
O=c1cnc2cc(Cl)cnc2nn1
| false |
CC1CCC2CCC(C)CC2CC1
|
O=c1cnc2cccnc2nn1
| 194.581 | 46.408 | 0.4334 | 5 | 0 | 16 | 68.63 |
NC12C=CCC1(NC2=O)S(O)(=O)=O
|
NC12C=CCC1(S(=O)(=O)O)NC2=O
| false |
CC1CC2(C(C)(C)C)CCCC12C
|
O=C1NC2CC=CC12
| 204.207 | 43.0977 | -1.6423 | 4 | 3 | 21 | 109.49 |
ON=C1SNC2=C1C(=N)NC=CC2
|
N=C1NC=CCc2[nH]sc(=NO)c21
| false |
CCC1CCC2CCCCC(C)C12
|
N=C1NC=CCc2[nH]sc(=N)c21
| 196.235 | 48.8276 | 0.35087 | 4 | 4 | 21 | 84.26 |
CN1NCC2=CNOC3=C2C1=NS3
|
CN1NCC2=CNOc3snc1c32
| false |
CC1CCC2CCCC3CCC1C23
|
C1=C2CNNc3nsc(c32)ON1
| 196.235 | 50.2604 | 0.3354 | 6 | 2 | 21 | 49.42 |
CC1C(CC2=NC=CS2)N1CC#N
|
CC1C(Cc2nccs2)N1CC#N
| false |
CCCC1C(C)C1CC1CCCC1
|
c1csc(CC2CN2)n1
| 193.275 | 51.387 | 1.28188 | 4 | 0 | 24 | 39.69 |
CN1C2=CC(Cl)=C1C=CNNC=C2
|
Cn1c2cc(Cl)c1C=CNNC=C2
| false |
CC1CC2CCCCCCC1C2C
|
C1=Cc2ccc([nH]2)C=CNN1
| 195.653 | 54.7624 | 1.7277 | 3 | 2 | 23 | 28.99 |
COCCC(CO)CN(O)C(N)=S
|
COCCC(CO)CN(O)C(N)=S
| true |
CCCCC(CC)CC(C)C(C)C
| 208.283 | 52.3467 | -0.4338 | 4 | 3 | 29 | 78.95 |
|
N=CN1NCC2=C(OC=C1)C=NS2
|
N=CN1C=COc2cnsc2CN1
| false |
CCC1CCCC2CCCC2CC1
|
C1=COc2cnsc2CNN1
| 196.235 | 49.3444 | 0.92037 | 5 | 2 | 21 | 61.24 |
CCN(C1=CN=NS1)C1=NC=CO1
|
CCN(c1ncco1)c1cnns1
| false |
CCC(C1CCCC1)C1CCCC1
|
c1coc(Nc2cnns2)n1
| 196.235 | 49.092 | 1.6841 | 6 | 0 | 21 | 55.05 |
ON1SC2=C(C(NC2=O)C=C)C1=O
|
C=CC1NC(=O)c2sn(O)c(=O)c21
| false |
CCC1CC(C)C2CC(C)C(C)C12
|
O=C1NCc2c1s[nH]c2=O
| 198.203 | 46.1677 | 0.1176 | 5 | 2 | 19 | 71.33 |
CC(C)C1C=CC(C)=CNS1(=O)=O
|
CC1=CNS(=O)(=O)C(C(C)C)C=C1
| false |
CC1CCC(C(C)C)C(C)(C)CC1
|
O=S1(=O)CC=CC=CN1
| 201.291 | 53.5785 | 1.404 | 2 | 1 | 28 | 46.17 |
CC12COC1C1=C(NC2=N)C=CS1
|
CC12COC1c1sccc1NC2=N
| false |
CC1CC2CCCC2C2CCC12C
|
N=C1Nc2ccsc2C2OCC12
| 194.259 | 52.4684 | 2.22847 | 3 | 2 | 23 | 45.11 |
CN1CC2=C(CCOC2)S(=O)(=O)N1
|
CN1CC2=C(CCOC2)S(=O)(=O)N1
| true |
CC1CC2CCCCC2C(C)(C)C1
|
O=S1(=O)NNCC2=C1CCOC2
| 204.251 | 47.1475 | -0.5594 | 4 | 1 | 25 | 58.64 |
CC1(C)CCC(CO)C2=CSN=C12
|
CC1(C)CCC(CO)c2csnc21
| false |
CCC1CCC(C)(C)C2CCCC12
|
c1snc2c1CCCC2
| 197.303 | 54.2008 | 2.2904 | 3 | 1 | 28 | 33.12 |
CC1OC2C3=NSC=C3C(C)C12C
|
CC1OC2c3nscc3C(C)C12C
| false |
CC1CC2C3CCCC3C(C)C12C
|
c1snc2c1CC1COC21
| 195.287 | 51.924 | 2.7263 | 3 | 0 | 26 | 22.12 |
CN=C1SC(N)=C2CC(C)(C)ON12
|
CN=c1sc(N)c2n1OC(C)(C)C2
| false |
CCC1CC(C)C2CC(C)(C)CC12
|
N=c1scc2n1OCC2
| 199.279 | 52.5714 | 0.4256 | 5 | 1 | 26 | 52.54 |
NC1=C(Cl)C=C(O)C2=NOC(O)=C12
|
Nc1c(Cl)cc(O)c2noc(O)c12
| false |
CC1CC(C)C2CCC(C)C2C1C
|
c1ccc2nocc2c1
| 200.581 | 46.761 | 1.4746 | 5 | 3 | 18 | 92.51 |
NC1=NC(CCO)=C(Cl)C=C1C=C
|
C=Cc1cc(Cl)c(CCO)nc1N
| false |
CCCC1CC(C)C(CC)CC1C
|
c1ccncc1
| 198.653 | 54.5402 | 1.495 | 3 | 2 | 24 | 59.14 |
OC1(C#C)C(C#N)C(=C)CS1(=O)=O
|
C#CC1(O)C(C#N)C(=C)CS1(=O)=O
| false |
CCC1C(C)CC(C)(C)C1(C)CC
|
C=C1CCS(=O)(=O)C1
| 197.215 | 45.8126 | -0.56742 | 4 | 1 | 20 | 78.16 |
CONC(=S)N(CC#N)C=COC
|
COC=CN(CC#N)C(=S)NOC
| false |
CCCCC(CCC)C(C)CCC
| 201.251 | 51.2107 | 0.36548 | 4 | 1 | 24 | 57.52 |
|
CCC1C(O)CC(O)C2=C1SC=N2
|
CCC1c2scnc2C(O)CC1O
| false |
CCC1C(C)CC(C)C2CCCC12
|
c1nc2c(s1)CCCC2
| 199.275 | 50.7296 | 1.4347 | 4 | 2 | 26 | 53.35 |
CC(C)C=CC=CS(=O)(=O)C1CO1
|
CC(C)C=CC=CS(=O)(=O)C1CO1
| true |
CC(C)CCCCC(C)(C)C1CC1
|
C1CO1
| 202.275 | 51.7778 | 1.4834 | 3 | 0 | 27 | 46.67 |
CC1C=CC=CN(O)S(=O)(=O)N1N
|
CC1C=CC=CN(O)S(=O)(=O)N1N
| true |
CC1CCCCC(C)C(C)(C)C1C
|
O=S1(=O)NC=CC=CCN1
| 205.239 | 46.3137 | -0.4299 | 4 | 2 | 24 | 86.87 |
CC(OS(C)(=O)=O)C1NCCC=C1
|
CC(OS(C)(=O)=O)C1C=CCCN1
| false |
CC(CC(C)(C)C)C1CCCCC1
|
C1=CCNCC1
| 205.279 | 50.9385 | 0.2692 | 4 | 1 | 28 | 55.4 |
S=C1NCC2CC(C2)(C#N)C2CN12
|
N#CC12CC(CNC(=S)N3CC31)C2
| false |
CCC12CC(CCC(C)C3CC31)C2
|
S=C1NCC2CC(C2)C2CN12
| 193.275 | 51.8647 | 0.47868 | 2 | 1 | 24 | 38.83 |
CCN1CCC2(CC)CCN2C1=S
|
CCN1CCC2(CC)CCN2C1=S
| true |
CCC1CCC2(CC)CCC2C1C
|
S=C1NCCC2CCN12
| 198.335 | 58.807 | 1.8514 | 1 | 0 | 31 | 6.48 |
NS(=O)(=O)CC1CC(O1)C=CC#C
|
C#CC=CC1CC(CS(N)(=O)=O)O1
| false |
CCCCC1CC(CC(C)(C)C)C1
|
C1COC1
| 201.247 | 49.2252 | -0.3782 | 3 | 1 | 24 | 69.39 |
OC1=CSC2=C1NC1C=COC1O2
|
Oc1csc2c1NC1C=COC1O2
| false |
CC1CCC2CC3CCCC3CC12
|
C1=CC2Nc3ccsc3OC2O1
| 197.215 | 48.0355 | 1.4966 | 5 | 2 | 20 | 50.72 |
NS(=O)(=O)CC12CC(O)C1CCC2
|
NS(=O)(=O)CC12CCCC1C(O)C2
| false |
CC1CC2(CC(C)(C)C)CCCC12
|
C1CC2CCC2C1
| 205.279 | 48.372 | -0.174 | 3 | 2 | 28 | 80.39 |
CC1=C(SC=C1OC=O)C1CC1O
|
Cc1c(OC=O)csc1C1CC1O
| false |
CCCC1CCC(C2CC2C)C1C
|
c1csc(C2CC2)c1
| 198.243 | 49.1128 | 1.43992 | 4 | 1 | 23 | 46.53 |
OC1=C2C3C(COC2=CS1)C3C#N
|
N#CC1C2COc3csc(O)c3C12
| false |
CCC1C2CCC3CCC(C)C3C12
|
c1scc2c1OCC1CC21
| 193.227 | 46.8128 | 1.69928 | 4 | 1 | 20 | 53.25 |
CC(C)C#CC1=C(Cl)C=C(N)N1C
|
CC(C)C#Cc1c(Cl)cc(N)n1C
| false |
CC(C)CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 196.681 | 56.5514 | 2.2682 | 2 | 1 | 26 | 30.95 |
CC12NC(=S)NOCOC1CC2O
|
CC12NC(=S)NOCOC1CC2O
| true |
CC1CCCCC2CC(C)C2(C)C1
|
S=C1NOCOC2CCC2N1
| 204.251 | 48.7232 | -0.7383 | 4 | 3 | 25 | 62.75 |
CC1CC1NN=C1SC=C(O)N1N
|
CC1CC1NN=c1scc(O)n1N
| false |
CC1CC1CCC1CCC(C)C1C
|
c1csc(=NNC2CC2)[nH]1
| 200.267 | 50.3919 | -0.2173 | 6 | 3 | 25 | 75.57 |
CN=C1SN(N=N1)C(C)(C)C(C)C
|
CN=c1nnn(C(C)(C)C(C)C)s1
| false |
CCC1CCC(C(C)(C)C(C)C)C1
|
N=c1nn[nH]s1
| 200.311 | 53.546 | 1.2612 | 5 | 0 | 29 | 43.07 |
CC1CCCC1N1NC=C(Cl)C1=N
|
CC1CCCC1n1[nH]cc(Cl)c1=N
| false |
CC1CCC(C2CCCC2C)C1C
|
N=c1cc[nH]n1C1CCCC1
| 199.685 | 51.6994 | 2.31017 | 2 | 2 | 27 | 44.57 |
NC(=N)CCC1(CO)OCS1(=O)=O
|
N=C(N)CCC1(CO)OCS1(=O)=O
| false |
CCC1(CCC(C)C)CCC1(C)C
|
O=S1(=O)COC1
| 208.239 | 45.8367 | -1.20633 | 5 | 3 | 25 | 113.47 |
OCC1=CC(Cl)=C2C3OC3CNN12
|
OCc1cc(Cl)c2n1NCC1OC21
| false |
CCC1CC(C)C2C1CCC1CC12
|
c1cc2n(c1)NCC1OC21
| 200.625 | 47.2065 | 0.6308 | 4 | 2 | 22 | 49.72 |
O=C1NS(=O)(=O)CCC#CCC#C1
|
O=C1C#CCC#CCCS(=O)(=O)N1
| false |
CC1CCCCCCCC(C)(C)C1
|
O=C1C#CCC#CCCS(=O)(=O)N1
| 197.215 | 46.7155 | -0.767 | 3 | 1 | 20 | 63.24 |
CC1(CO)CC(CNNC(N)=S)C1
|
CC1(CO)CC(CNNC(N)=S)C1
| true |
CCC1(C)CC(CCCC(C)C)C1
|
C1CCC1
| 203.311 | 55.8406 | -0.2672 | 3 | 4 | 30 | 70.31 |
CCCCC1=CC(NCC#C)=NS1
|
C#CCNc1cc(CCCC)sn1
| false |
CCCCC1CCC(CCCC)C1
|
c1cnsc1
| 194.303 | 58.0487 | 2.5308 | 3 | 1 | 27 | 24.92 |
COC1C=C(NS1(=O)=O)N=CNO
|
COC1C=C(N=CNO)NS1(=O)=O
| false |
CCCCC1CC(CC)C(C)(C)C1
|
O=S1(=O)CC=CN1
| 207.211 | 44.3497 | -1.2596 | 5 | 3 | 22 | 100.02 |
COS(=O)(=O)C1(CN1C=N)C(N)=O
|
COS(=O)(=O)C1(C(N)=O)CN1C=N
| false |
CCC1CC1(C(C)C)C(C)(C)CC
|
C1CN1
| 207.211 | 43.3439 | -1.93313 | 5 | 2 | 22 | 113.32 |
CC1CN1C(C=NNC(N)=S)C#N
|
CC1CN1C(C#N)C=NNC(N)=S
| false |
CCC(CCCC(C)C)C1CC1C
|
C1CN1
| 197.267 | 53.9821 | -0.59832 | 4 | 2 | 24 | 77.21 |
CN1CCOC(C2=CSC=N2)C1=N
|
CN1CCOC(c2cscn2)C1=N
| false |
CC1CCCC(C2CCCC2)C1C
|
N=C1NCCOC1c1cscn1
| 197.263 | 51.1637 | 1.12347 | 4 | 1 | 24 | 49.21 |
CCN1CC2=C(Cl)C(OC)=NN=C12
|
CCN1Cc2c1nnc(OC)c2Cl
| false |
CCC1CCC2C(CC)CC2C1C
|
c1cc2c(nn1)NC2
| 199.641 | 50.318 | 1.4785 | 4 | 0 | 23 | 38.25 |
C=CC1CC(=O)C2=C1C(=CS2)C#N
|
C=CC1CC(=O)c2scc(C#N)c21
| false |
CCC1CCC2C(C)CC(CC)C12
|
O=C1CCc2ccsc21
| 189.239 | 50.9195 | 2.47578 | 3 | 0 | 20 | 40.86 |
NC1=C(COC1=CS(N)(=O)=O)C=O
|
NC1=C(C=O)COC1=CS(N)(=O)=O
| false |
CCC1CCC(CC(C)(C)C)C1C
|
C=C1C=CCO1
| 204.207 | 44.4196 | -1.4418 | 5 | 2 | 21 | 112.48 |
NC1CC2CCC1(CO)NS2(=O)=O
|
NC1CC2CCC1(CO)NS2(=O)=O
| true |
CCC12CCC(CC1C)C(C)(C)C2
|
O=S1(=O)NC2CCC1CC2
| 206.267 | 47.4867 | -1.4697 | 4 | 3 | 27 | 92.42 |
CCC1C2NC(=O)C=C2OS1(=O)=O
|
CCC1C2NC(=O)C=C2OS1(=O)=O
| true |
CCC1C2CC(C)CC2CC1(C)C
|
O=C1C=C2OS(=O)(=O)CC2N1
| 203.219 | 44.0975 | -0.4927 | 4 | 1 | 22 | 72.47 |
CCC1=CC(CS(N)(=O)=O)NC1C
|
CCC1=CC(CS(N)(=O)=O)NC1C
| true |
CCC1CC(CC(C)(C)C)CC1C
|
C1=CCNC1
| 204.295 | 52.7339 | -0.0284 | 3 | 2 | 29 | 72.19 |
CC(=C)N1C(=N)SC(N)=C1C(O)=O
|
C=C(C)n1c(C(=O)O)c(N)sc1=N
| false |
CC(C)C1C(C)CC(C)C1C(C)C
|
N=c1[nH]ccs1
| 199.235 | 50.5394 | 0.80007 | 5 | 3 | 22 | 92.1 |
NS(=O)(=O)C1C2NC3=C(SN=C3)C12
|
NS(=O)(=O)C1C2Nc3cnsc3C21
| false |
CC(C)(C)C1C2CC3CCCC3C21
|
c1nsc2c1NC1CC21
| 217.275 | 49.1609 | -0.3085 | 5 | 2 | 20 | 85.08 |
C=NN1CS(=O)(=O)OCCC2CC12
|
C=NN1CS(=O)(=O)OCCC2CC21
| false |
CCC1CC(C)(C)CCCC2CC21
|
O=S1(=O)CNC2CC2CCO1
| 204.251 | 47.6388 | 0.0001 | 5 | 0 | 25 | 58.97 |
O=C1CCC23CC(NC(=S)N2)C1C3
|
O=C1CCC23CC(NC(=S)N2)C1C3
| true |
CC1CC2CC3(CCC(C)C2C3)C1
|
O=C1CCC23CC(NC(=S)N2)C1C3
| 196.275 | 52.3534 | 0.3444 | 2 | 2 | 25 | 41.13 |
CCCCC1(CCN1C)S(C)(=O)=O
|
CCCCC1(S(C)(=O)=O)CCN1C
| false |
CCCCC1(C(C)(C)C)CCC1C
|
C1CNC1
| 205.323 | 54.3468 | 1.253 | 3 | 0 | 32 | 37.38 |
NC1C(OS(N)(=O)=O)C1C1CCC1
|
NC1C(OS(N)(=O)=O)C1C1CCC1
| true |
CC1C(CC(C)(C)C)C1C1CCC1
|
C1CC(C2CC2)C1
| 206.267 | 46.7866 | -0.6677 | 4 | 2 | 27 | 95.41 |
CC1=NC2=C(SC(N)=C2)C1=CC#N
|
CC1=Nc2cc(N)sc2C1=CC#N
| false |
CCCC1C(C)CC2CC(C)CC21
|
C=C1C=Nc2ccsc21
| 189.243 | 55.0904 | 2.34328 | 4 | 1 | 20 | 62.17 |
CC=CN(C=N)N1OC=C(Cl)C1=N
|
CC=CN(C=N)n1occ(Cl)c1=N
| false |
CCCC(CC)C1CCC(C)C1C
|
N=c1cco[nH]1
| 200.629 | 49.3774 | 1.29264 | 4 | 2 | 22 | 69.01 |
CN(OC1=C(O)N=CS1)C(=O)C#C
|
C#CC(=O)N(C)Oc1scnc1O
| false |
CCC(C)C(C)CC1CCCC1C
|
c1cscn1
| 198.203 | 46.0098 | 0.2341 | 5 | 1 | 19 | 62.66 |
COC1=CC(CN)=C(S1)C(C)=NO
|
COc1cc(CN)c(C(C)=NO)s1
| false |
CCC1CC(CC)C(C(C)CC)C1
|
c1ccsc1
| 200.263 | 52.7599 | 1.4136 | 5 | 2 | 25 | 67.84 |
CN1N=CC2C1C2(C)C1=CSN=N1
|
CN1N=CC2C1C2(C)c1csnn1
| false |
CC1CCC2C1C2(C)C1CCCC1
|
C1=NNC2C1C2c1csnn1
| 194.263 | 50.794 | 0.7254 | 5 | 0 | 23 | 41.38 |
COC=CC1=C2SC=CN2NC1=O
|
COC=Cc1c(=O)[nH]n2ccsc12
| false |
CCCCC1C(C)CC2CCCC21
|
O=c1cc2sccn2[nH]1
| 196.231 | 51.9377 | 1.3062 | 4 | 1 | 21 | 46.5 |
CNC(C)(C)S(=O)(=O)OC(C)CN
|
CNC(C)(C)S(=O)(=O)OC(C)CN
| true |
CCC(C)CC(C)(C)C(C)(C)CC
| 210.299 | 51.6599 | -0.3645 | 5 | 2 | 31 | 81.42 |
|
CN1C(C=CN1C(N)=S)C(O)CO
|
CN1C(C(O)CO)C=CN1C(N)=S
| false |
CCC(C)C1CCC(C(C)C)C1C
|
C1=CNNC1
| 203.267 | 52.408 | -1.3721 | 4 | 3 | 26 | 72.96 |
O=C1SN(N=CC2(CC2)C#N)N=C1
|
N#CC1(C=Nn2ncc(=O)s2)CC1
| false |
CCC1(CCC2CCC(C)C2)CC1
|
O=c1cnn(N=CC2CC2)s1
| 194.219 | 47.544 | 0.44248 | 6 | 0 | 19 | 71.04 |
COC1=CC2=C(CC=C(C)C2=C)S1
|
C=C1C(C)=CCc2sc(OC)cc21
| false |
CCC1CC2CCC(C)C(C)C2C1
|
C=C1C=CCc2sccc21
| 192.283 | 57.366 | 3.2723 | 2 | 0 | 25 | 9.23 |
CC1(ON=CCC2=CSN=C12)C#N
|
CC1(C#N)ON=CCc2csnc21
| false |
CCC1(C)CCCCC2CCCC21
|
C1=NOCc2nscc2C1
| 193.231 | 48.36 | 1.44038 | 5 | 0 | 20 | 58.27 |
CC1(OC=C)C2COCC2S1(=O)=O
|
C=COC1(C)C2COCC2S1(=O)=O
| false |
CCCC1(C)C2CCCC2C1(C)C
|
O=S1(=O)CC2COCC21
| 204.247 | 46.7038 | 0.3061 | 4 | 0 | 25 | 52.6 |
CC(C)C1(N)CN=C2N(O)SC=C12
|
CC(C)C1(N)CN=C2C1=CSN2O
| false |
CC1CCC2C1CCC2(C)C(C)C
|
C1=C2CCN=C2NS1
| 199.279 | 53.3579 | 0.9889 | 5 | 2 | 26 | 61.85 |
CC1NC1C1CC(=O)S(=O)(=O)N1O
|
CC1NC1C1CC(=O)S(=O)(=O)N1O
| true |
CC1CC1C1CC(C)C(C)(C)C1C
|
O=C1CC(C2CN2)NS1(=O)=O
| 206.223 | 42.343 | -1.3334 | 5 | 2 | 23 | 96.62 |
OC12C3CCC11CNC2C3S1(=O)=O
|
O=S1(=O)C2C3CCC14CNC2C34O
| false |
CC1(C)C2C3CCC14CCC2C34C
|
O=S1(=O)C2C3CCC14CNC2C34
| 201.247 | 44.9033 | -1.3513 | 4 | 2 | 24 | 66.4 |
CCC(C)CC1=NSN=C1CCO
|
CCC(C)Cc1nsnc1CCO
| false |
CCCC1CCCC1CC(C)CC
|
c1cnsn1
| 200.307 | 53.8578 | 1.6615 | 4 | 1 | 29 | 46.01 |
N#CC1=C(NC2=NSC=N2)SC=C1
|
N#Cc1ccsc1Nc1ncsn1
| false |
CCC1CCCC1CC1CCCC1
|
c1csc(Nc2ncsn2)c1
| 208.271 | 52.2257 | 2.21488 | 6 | 1 | 17 | 61.6 |
CC(CC1=C(C=NO)N=CS1)=NO
|
CC(Cc1scnc1C=NO)=NO
| false |
CCCC1CCCC1CC(C)CC
|
c1cscn1
| 199.235 | 50.094 | 1.3438 | 6 | 2 | 22 | 78.07 |
NN=C1NC(=S)NC2C1C2(O)C=C
|
C=CC1(O)C2NC(=S)NC(=NN)C21
| false |
CCC1CC(C)CC2C1C2(C)CC
|
N=C1NC(=S)NC2CC12
| 198.251 | 52.9166 | -1.3482 | 4 | 4 | 23 | 82.67 |
C=CC12CCC(CC=NO1)S2(=O)=O
|
C=CC12CCC(CC=NO1)S2(=O)=O
| true |
CCC12CCCCC(CC1)C2(C)C
|
O=S1(=O)C2CC=NOC1CC2
| 201.247 | 49.0638 | 0.852 | 4 | 0 | 24 | 55.73 |
NS(=O)(=O)NC12CC(C1)CNN=C2
|
NS(=O)(=O)NC12C=NNCC(C1)C2
| false |
CC(C)(C)CC12CCCCC(C1)C2
|
C1=NNCC2CC1C2
| 204.255 | 48.1926 | -1.4827 | 4 | 3 | 25 | 96.58 |
C(N1CC2CC1C=C2)C1=CC=CS1
|
C1=CC2CC1CN2Cc1cccs1
| false |
C1CCC(CC2CC3CCC2C3)C1
|
C1=CC2CC1CN2Cc1cccs1
| 191.299 | 55.764 | 2.5084 | 2 | 0 | 26 | 3.24 |
O=S1(=O)CC2(CCO2)CC=NN=C1
|
O=S1(=O)C=NN=CCC2(CCO2)C1
| false |
CC1(C)CCCCCC2(CCC2)C1
|
O=S1(=O)C=NN=CCC2(CCO2)C1
| 202.235 | 48.6878 | -0.0219 | 5 | 0 | 23 | 68.09 |