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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC#CC1NC(=S)N2C=CCC12
|
C=CC#CC1NC(=S)N2C=CCC12
| true |
CCCCC1CC(C)C2CCCC12
|
S=C1NCC2CC=CN12
| 190.271 | 56.8787 | 1.0205 | 1 | 1 | 23 | 15.27 |
NS(=O)(=O)C1CC2(CC2)CC1C#C
|
C#CC1CC2(CC2)CC1S(N)(=O)=O
| false |
CCC1CC2(CC2)CC1C(C)(C)C
|
C1CCC2(C1)CC2
| 199.275 | 50.1192 | 0.4669 | 2 | 1 | 26 | 60.16 |
CC(CC(N)C=C)=CC1=CN=CS1
|
C=CC(N)CC(C)=Cc1cncs1
| false |
CCC(C)CC(C)CC1CCCC1
|
c1cscn1
| 194.303 | 58.5544 | 2.4498 | 3 | 1 | 27 | 38.91 |
C=NNCC1=NOCC2=C1SC=C2
|
C=NNCC1=NOCc2ccsc21
| false |
CCCCC1CCCC2CCCC12
|
C1=NOCc2ccsc21
| 195.247 | 53.1967 | 1.1876 | 5 | 1 | 22 | 45.98 |
COC(C)C(CN)C1=C(Cl)C=CO1
|
COC(C)C(CN)c1occc1Cl
| false |
CCC(C)C(CC)C1CCCC1C
|
c1ccoc1
| 203.669 | 51.9844 | 2.0102 | 3 | 1 | 27 | 48.39 |
NC(=N)C1=CC=C(CC#C)C=C1Cl
|
C#CCc1ccc(C(=N)N)c(Cl)c1
| false |
CCCC1CCC(C(C)C)C(C)C1
|
c1ccccc1
| 192.649 | 55.0051 | 1.79977 | 1 | 2 | 22 | 49.87 |
ON=C(N=C1NC=C(S1)C#C)C#N
|
C#Cc1c[nH]c(=NC(C#N)=NO)s1
| false |
CCC(CC)CC1CCC(CC)C1
|
N=c1[nH]ccs1
| 192.203 | 47.0022 | 0.26948 | 4 | 2 | 17 | 84.53 |
CC12COS(=O)(=O)C(N)(C1)C=NN2
|
CC12COS(=O)(=O)C(N)(C=NN1)C2
| false |
CC12CCCC(C)(C1)C(C)(C)CC2
|
O=S1(=O)OCC2CC1C=NN2
| 205.239 | 46.4399 | -1.2608 | 6 | 2 | 24 | 93.78 |
COCC(COC)CC1=CSC=N1
|
COCC(COC)Cc1cscn1
| false |
CCCC(CCC)CC1CCCC1
|
c1cscn1
| 201.291 | 53.06 | 1.5946 | 4 | 0 | 28 | 31.35 |
CC1=C2NC3=C(SN=C3)C2=C(N)N1
|
Cc1[nH]c(N)c2c1[nH]c1cnsc12
| false |
CC1CC(C)C2C1CC1CCCC12
|
c1[nH]cc2c1[nH]c1cnsc12
| 192.247 | 54.9768 | 1.99632 | 3 | 3 | 21 | 70.49 |
CC1=CC(Cl)=C2N(N)C(=O)NC2=C1
|
Cc1cc(Cl)c2c(c1)[nH]c(=O)n2N
| false |
CC1CC(C)C2C(C1)CC(C)C2C
|
O=c1[nH]c2ccccc2[nH]1
| 197.625 | 52.4561 | 1.00522 | 3 | 2 | 21 | 63.81 |
CC1(N)C(N)CC1(N)C1=NC=CS1
|
CC1(N)C(N)CC1(N)c1nccs1
| false |
CC1CC(C)(C2CCCC2)C1(C)C
|
c1csc(C2CCC2)n1
| 198.295 | 53.1642 | -0.2545 | 5 | 3 | 27 | 90.95 |
CC1OC1C=C1C=NC2=C1N=NS2
|
CC1OC1C=C1C=Nc2snnc21
| false |
CC1CC1CC1CCC2CCCC21
|
C1=Nc2snnc2C1=CC1CO1
| 193.231 | 50.373 | 1.4247 | 5 | 0 | 20 | 50.67 |
COC(C)C(C#C)C1=NSC=C1C
|
C#CC(c1nscc1C)C(C)OC
| false |
CCC(C)C(CC)C1CCCC1C
|
c1cnsc1
| 195.287 | 54.896 | 2.20322 | 3 | 0 | 26 | 22.12 |
O=C1SC=C2CC3=NOCCC3N12
|
O=c1scc2n1C1CCON=C1C2
| false |
CC1CCC2CC3CCCCC3C12
|
O=c1scc2n1C1CCON=C1C2
| 196.231 | 49.324 | 0.7833 | 5 | 0 | 21 | 43.59 |
CN1C(=O)SN=C1OC=CC(C)=O
|
CC(=O)C=COc1nsc(=O)n1C
| false |
CC(C)CCCC1CCC(C)C1C
|
O=c1[nH]cns1
| 200.219 | 47.804 | 0.3233 | 6 | 0 | 21 | 61.19 |
CCC12CCNC3C(O1)S(=O)(=O)C23
|
CCC12CCNC3C(O1)S(=O)(=O)C32
| false |
CCC12CCCC3C(C1)C(C)(C)C32
|
O=S1(=O)C2OC3CCNC2C31
| 203.263 | 47.0105 | -0.3496 | 4 | 1 | 26 | 55.4 |
CC1CCC1CN(O)C(=S)N1CC1
|
CC1CCC1CN(O)C(=S)N1CC1
| true |
CC1CCC1CC(C)C(C)C1CC1
|
S=C(NCC1CCC1)N1CC1
| 200.307 | 54.5515 | 1.3242 | 2 | 1 | 29 | 26.48 |
CC(=O)COCC1=CSC(C=C)=N1
|
C=Cc1nc(COCC(C)=O)cs1
| false |
CCC1CCC(CCCC(C)C)C1
|
c1cscn1
| 197.259 | 52.542 | 1.8917 | 4 | 0 | 24 | 39.19 |
ON=CCCCC1=C(Cl)C(=O)ON1
|
O=c1o[nH]c(CCCC=NO)c1Cl
| false |
CCCCCCC1CCC(C)C1C
|
O=c1cc[nH]o1
| 204.613 | 47.5552 | 1.404 | 4 | 2 | 22 | 78.59 |
C1CC2=C(N1)C(=NN2)C1=CC=NS1
|
c1cc(-c2n[nH]c3c2NCC3)sn1
| false |
C1CCC(C2CCC3CCCC32)C1
|
c1cc(-c2n[nH]c3c2NCC3)sn1
| 192.247 | 51.8894 | 1.5012 | 4 | 2 | 21 | 53.6 |
CNC(=O)N1C2CC3=NSC=C3C12
|
CNC(=O)N1C2Cc3nscc3C21
| false |
CCC(C)C1C2CC3CCCC3C21
|
c1snc2c1C1NC1C2
| 195.247 | 48.6417 | 0.7639 | 3 | 1 | 22 | 45 |
CN1OC(CN)=CC1=NS(C)(=O)=O
|
Cn1oc(CN)cc1=NS(C)(=O)=O
| false |
CCC1CC(C)C(CC(C)(C)C)C1
|
N=c1cco[nH]1
| 205.239 | 45.9772 | -1.0629 | 5 | 1 | 24 | 90.59 |
ClC1=CSC2=C1C1C3CC(O2)C1N3
|
Clc1csc2c1C1C3CC(O2)C1N3
| false |
CC1CCC2CC3CC4CC3C4C12
|
c1cc2c(s1)OC1CC3NC1C23
| 213.689 | 51.8147 | 1.9902 | 3 | 1 | 21 | 21.26 |
CCC1(C#N)C2OC2C=CS1(=O)=O
|
CCC1(C#N)C2OC2C=CS1(=O)=O
| true |
CCC1(CC)C2CC2CCC1(C)C
|
O=S1(=O)C=CC2OC2C1
| 199.231 | 45.3558 | 0.36828 | 4 | 0 | 22 | 70.46 |
OC1=CSC(N2CC2)=C1CNN=C
|
C=NNCc1c(O)csc1N1CC1
| false |
CCCCC1C(C)CCC1C1CC1
|
c1csc(N2CC2)c1
| 197.263 | 54.5855 | 0.9789 | 5 | 2 | 24 | 47.63 |
CC(=CCCNN=C)C1=CN=CS1
|
C=NNCCC=C(C)c1cncs1
| false |
CCCCCCC(C)C1CCCC1
|
c1cscn1
| 195.291 | 57.9337 | 2.1417 | 4 | 1 | 26 | 37.28 |
CNC1C2CC1OC1=NSC=C1O2
|
CNC1C2CC1Oc1nscc1O2
| false |
CCC1C2CC3CCCC3CC1C2
|
c1snc2c1OC1CC(C1)O2
| 198.247 | 48.4107 | 0.6432 | 5 | 1 | 23 | 43.38 |
CC1(C)NC11C(O)S(=O)(=O)OC1=C
|
C=C1OS(=O)(=O)C(O)C12NC2(C)C
| false |
CC1CC(C)(C)C(C)C12CC2(C)C
|
C=C1OS(=O)(=O)CC12CN2
| 205.235 | 45.0973 | -0.7009 | 5 | 2 | 24 | 85.54 |
C=CC(=C)C1NS(=O)(=O)CC1C#N
|
C=CC(=C)C1NS(=O)(=O)CC1C#N
| true |
CCC(C)C1CC(C)(C)CC1CC
|
O=S1(=O)CCCN1
| 198.247 | 49.1505 | 0.16998 | 3 | 1 | 23 | 69.96 |
OC1=C2CCC(C3=NN=NN23)=C1Cl
|
Oc1c(Cl)c2c3nnnn3c1CC2
| false |
CC1C(C)C2CCC1C1CCCC21
|
c1cc2n3nnnc3c1CC2
| 196.597 | 44.8648 | 0.5819 | 5 | 1 | 18 | 63.31 |
O=CC1COC2=C(N=NS2)C1C#C
|
C#CC1c2nnsc2OCC1C=O
| false |
CCC1CCC2CCCC2C1CC
|
C1COc2snnc2C1
| 194.215 | 46.532 | 0.4624 | 5 | 0 | 19 | 52.08 |
CC(=C)C12NN=CC1OCS2(=O)=O
|
C=C(C)C12NN=CC1OCS2(=O)=O
| false |
CC(C)C12CCCC1CCC2(C)C
|
O=S1(=O)COC2C=NNC21
| 202.235 | 47.8325 | -0.3811 | 5 | 1 | 23 | 67.76 |
CNC12C(O)C1CNC2S(C)(=O)=O
|
CNC12C(O)C1CNC2S(C)(=O)=O
| true |
CCC12C(C)C1CCC2C(C)(C)C
|
C1NCC2CC12
| 206.267 | 47.922 | -2.0908 | 5 | 3 | 27 | 78.43 |
CCCNC(=N)NC1=C(O)C=CS1
|
CCCNC(=N)Nc1sccc1O
| false |
CCCCC(C)CC1CCCC1C
|
c1ccsc1
| 199.279 | 55.6269 | 1.79997 | 3 | 4 | 26 | 68.14 |
ON=C1CCC2=C(NSC2=N)C1O
|
N=c1s[nH]c2c1CCC(=NO)C2O
| false |
CCC1CCC2C(C)CCC2C1C
|
N=C1CCc2c([nH]sc2=N)C1
| 199.235 | 47.0267 | 0.36547 | 5 | 4 | 22 | 92.46 |
CC(C)(CC1=CC=CS1)NCC=C
|
C=CCNC(C)(C)Cc1cccs1
| false |
CCCCC(C)(C)CC1CCCC1
|
c1ccsc1
| 195.331 | 60.3017 | 2.8448 | 2 | 1 | 30 | 12.03 |
NN=CC1=C(N)C2CN2S(=O)(=O)C1
|
NN=CC1=C(N)C2CN2S(=O)(=O)C1
| true |
CCCC1CC(C)(C)C2CC2C1C
|
O=S1(=O)CC=CC2CN21
| 202.239 | 48.1736 | -1.8287 | 5 | 2 | 23 | 101.55 |
CCC1C2(O)CC2C(CO)S1(=O)=O
|
CCC1C2(O)CC2C(CO)S1(=O)=O
| true |
CCC1C2CC2(C)C(CC)C1(C)C
|
O=S1(=O)CC2CC2C1
| 206.263 | 46.9294 | -0.6947 | 4 | 2 | 27 | 74.6 |
CC(C)(CC1=C2COC2=CS1)C#C
|
C#CC(C)(C)Cc1scc2c1CO2
| false |
CCC(C)(C)CC1CCC2CCC21
|
c1scc2c1CO2
| 192.283 | 54.969 | 2.8424 | 2 | 0 | 25 | 9.23 |
NC(=O)CC1=CC(Cl)=C(N1)N1CC1
|
NC(=O)Cc1cc(Cl)c(N2CC2)[nH]1
| false |
CC(C)CC1CC(C)C(C2CC2)C1
|
c1c[nH]c(N2CC2)c1
| 199.641 | 50.9141 | 0.5159 | 2 | 2 | 23 | 61.89 |
NS(=O)(=O)C=CC(NCC#N)=NO
|
N#CCNC(C=CS(N)(=O)=O)=NO
| false |
CCCCC(CC)CCC(C)(C)C
| 204.211 | 45.0844 | -1.31052 | 5 | 3 | 21 | 128.57 |
|
CCS(=O)(=O)C1NC2CC1(O)C=C2
|
CCS(=O)(=O)C1NC2C=CC1(O)C2
| false |
CCC(C)(C)C1CC2CCC1(C)C2
|
C1=CC2CC1CN2
| 203.263 | 48.8793 | -0.59 | 4 | 2 | 26 | 66.4 |
CC1(CCN2C(=N)SC=C2O)CN1
|
CC1(CCn2c(O)csc2=N)CN1
| false |
CC1CCC(C)C1CCC1(C)CC1
|
N=c1sccn1CCC1CN1
| 199.279 | 50.8532 | 0.48667 | 5 | 3 | 26 | 70.95 |
CN1SC(=O)C2=C1CC1=COC=C21
|
Cn1sc(=O)c2c1Cc1cocc1-2
| false |
CC1CC(C)C2C1CC1CCCC12
|
O=c1s[nH]c2c1-c1cocc1C2
| 193.227 | 50.068 | 1.611 | 4 | 0 | 20 | 35.14 |
CCC(=C)N1CS(=O)(=O)N=C1C=O
|
C=C(CC)N1CS(=O)(=O)N=C1C=O
| false |
CCC(C)C1CC(C)(C)CC1CC
|
O=S1(=O)CNC=N1
| 202.235 | 48.5558 | 0.1104 | 4 | 0 | 23 | 66.81 |
CNC1CC1OS(=O)(=O)NC(C)C
|
CNC1CC1OS(=O)(=O)NC(C)C
| true |
CCC1CC1CC(C)(C)CC(C)C
|
C1CC1
| 208.283 | 49.5292 | -0.3939 | 4 | 2 | 29 | 67.43 |
CCCC(OC1=CSC=C1)C=NO
|
CCCC(C=NO)Oc1ccsc1
| false |
CCCC(CCC)CC1CCCC1
|
c1ccsc1
| 199.275 | 53.9215 | 2.7556 | 4 | 1 | 26 | 41.82 |
OCC(=C)C12NC1C(=C)OS2(=O)=O
|
C=C1OS(=O)(=O)C2(C(=C)CO)NC12
| false |
CCC(C)C12CC1C(C)CC2(C)C
|
C=C1OS(=O)(=O)C2NC12
| 203.219 | 45.0253 | -0.9233 | 5 | 2 | 22 | 85.54 |
CC12CC3(C)NN=CC1C3S2(=O)=O
|
CC12CC3(C)C(C=NN1)C2S3(=O)=O
| false |
CC12CCCC3C1C(C)(C)C3(C)C2
|
O=S1(=O)C2CC3NN=CC2C31
| 200.263 | 49.2525 | -0.0903 | 4 | 1 | 25 | 58.53 |
NC(=S)NNC1CC(=O)CC2OC12
|
NC(=S)NNC1CC(=O)CC2OC12
| true |
CC(C)CCC1CC(C)CC2CC12
|
O=C1CCC2OC2C1
| 201.251 | 49.7468 | -1.1769 | 4 | 3 | 24 | 79.68 |
COC(=O)C1=CC(Cl)=C(N)C=C1Cl
|
COC(=O)c1cc(Cl)c(N)cc1Cl
| false |
CCC(C)C1CC(C)C(C)CC1C
|
c1ccccc1
| 220.055 | 52.2139 | 2.3622 | 3 | 1 | 20 | 52.32 |
NC1=CC(SN1)=NNC1CC1C=C
|
C=CC1CC1NN=c1cc(N)[nH]s1
| false |
CCC1CC1CCC1CCC(C)C1
|
c1cc(=NNC2CC2)s[nH]1
| 196.279 | 53.8728 | 0.6382 | 4 | 3 | 25 | 66.2 |
NC(=S)NC1CC(=O)OC1CCO
|
NC(=S)NC1CC(=O)OC1CCO
| true |
CCCC1CC(C)CC1CC(C)C
|
O=C1CCCO1
| 204.251 | 49.9089 | -1.1139 | 4 | 3 | 25 | 84.58 |
OCC12CCN(C1)C1=CSN=C1N2
|
OCC12CCN(C1)c1csnc1N2
| false |
CCC12CCC(C1)C1CCCC1C2
|
c1snc2c1N1CCC(C1)N2
| 197.263 | 52.3835 | 0.5098 | 5 | 2 | 24 | 48.39 |
CC1CC(O)(CO1)C1=NSC(N)=N1
|
CC1CC(O)(c2nsc(N)n2)CO1
| false |
CC1CCC(C2(C)CCC(C)C2)C1
|
c1nc(C2CCOC2)ns1
| 201.251 | 48.2492 | 0.1167 | 6 | 2 | 24 | 81.26 |
CNCC1=C2NCCN(C)C2=NS1
|
CNCc1snc2c1NCCN2C
| false |
CCCC1CCC2C(C)CCCC12
|
c1snc2c1NCCN2
| 198.295 | 56.6374 | 0.7242 | 5 | 2 | 27 | 40.19 |
NC1CCCN(C=O)C1S(O)(=O)=O
|
NC1CCCN(C=O)C1S(=O)(=O)O
| false |
CCC1CCCC(C)C1C(C)(C)C
|
C1CCNCC1
| 208.239 | 45.316 | -1.2202 | 4 | 2 | 25 | 100.7 |
COC12CC(OC1)C2(O)S(C)(=O)=O
|
COC12COC(C1)C2(O)S(C)(=O)=O
| false |
CCC12CCC(C1)C2(C)C(C)(C)C
|
C1OC2CC1C2
| 208.235 | 43.8906 | -1.0927 | 5 | 1 | 25 | 72.83 |
NC=C1C(=O)C(C#C)C2=C1C=CS2
|
C#CC1C(=O)C(=CN)c2ccsc21
| false |
CCC1C(C)C(CC)C2CCCC12
|
C=C1C(=O)Cc2sccc21
| 189.239 | 53.0644 | 1.3472 | 3 | 1 | 20 | 43.09 |
CC1=NC(=CS1)C1OC(=O)C1C#N
|
Cc1nc(C2OC(=O)C2C#N)cs1
| false |
CCC1C(C)CC1C1CCC(C)C1
|
O=C1CC(c2cscn2)O1
| 194.215 | 44.787 | 1.1892 | 5 | 0 | 19 | 62.98 |
CCC1CN(NC2=CSN=C12)C=O
|
CCC1CN(C=O)Nc2csnc21
| false |
CCC1CC(CC)C2CCCC2C1
|
c1snc2c1NNCC2
| 197.263 | 51.5387 | 1.4356 | 4 | 1 | 24 | 45.23 |
CCC(CO)C1=C(CC=C)C=CS1
|
C=CCc1ccsc1C(CC)CO
| false |
CCCC1CCCC1C(CC)CC
|
c1ccsc1
| 196.315 | 58.3378 | 2.9625 | 2 | 1 | 29 | 20.23 |
NC1C(=O)NC2=CNC(=O)C(Cl)=C12
|
NC1C(=O)Nc2c[nH]c(=O)c(Cl)c21
| false |
CC1CCC2CC(C)C(C)C2C1C
|
O=C1Cc2cc(=O)[nH]cc2N1
| 199.597 | 47.6308 | -0.0198 | 3 | 3 | 19 | 87.98 |
CN1CCN(OC2OCC=C2)C1=S
|
CN1CCN(OC2C=CCO2)C1=S
| false |
CC1CCC(CC2CCCC2)C1C
|
S=C1NCCN1OC1C=CCO1
| 200.263 | 51.899 | 0.3628 | 3 | 0 | 25 | 24.94 |
CS(=O)(=O)CC1CC11COC(=O)C1
|
CS(=O)(=O)CC1CC12COC(=O)C2
| false |
CC1CCC2(C1)CC2CC(C)(C)C
|
O=C1CC2(CC2)CO1
| 204.247 | 45.8268 | -0.0158 | 4 | 0 | 25 | 60.44 |
NC1COC2C=NN3C(=S)NCC123
|
NC1COC2C=NN3C(=S)NCC123
| true |
CC1CCC23C(C)CCC2CCC13
|
S=C1NCC23CCOC2C=NN13
| 198.251 | 51.3781 | -1.3592 | 4 | 2 | 23 | 62.88 |
CC(N)C1=C(Cl)C=CC=C1C1CN1
|
CC(N)c1c(Cl)cccc1C1CN1
| false |
CC(C)C1C(C)CCCC1C1CC1
|
c1ccc(C2CN2)cc1
| 196.681 | 54.7981 | 2.004 | 2 | 2 | 26 | 47.96 |
OC1=CN=C(S1)C1C2CN3CC3C12
|
Oc1cnc(C2C3CN4CC4C32)s1
| false |
CC1CCC(C2C3CC4CC4C32)C1
|
c1csc(C2C3CN4CC4C32)n1
| 194.259 | 48.8608 | 0.8761 | 4 | 1 | 23 | 36.13 |
S=C1NCC2C(OC=NN12)C1CN1
|
S=C1NCC2C(C3CN3)OC=NN12
| false |
CC1CCC2C1CCCC2C1CC1
|
S=C1NCC2C(C3CN3)OC=NN12
| 198.251 | 51.3834 | -1.141 | 4 | 2 | 23 | 58.8 |
ClC1=CN2C=C(CC2=C1C=O)C=O
|
O=CC1=Cn2cc(Cl)c(C=O)c2C1
| false |
CCC1CC2CC(C)C(CC)C2C1
|
C1=Cn2cccc2C1
| 195.605 | 48.8705 | 1.5499 | 3 | 0 | 19 | 39.07 |
O=S1(=O)CC2(CC2C2CC2)ON=C1
|
O=S1(=O)C=NOC2(CC2C2CC2)C1
| false |
CC1(C)CCCC2(CC2C2CC2)C1
|
O=S1(=O)C=NOC2(CC2C2CC2)C1
| 201.247 | 46.9258 | 0.5434 | 4 | 0 | 24 | 55.73 |
CC1C=CC(O)C2=CSC(C#N)=C12
|
CC1C=CC(O)c2csc(C#N)c21
| false |
CCC1CCC2C(C)CCC(C)C12
|
C1=CCc2cscc2C1
| 191.255 | 51.5488 | 2.32648 | 3 | 1 | 22 | 44.02 |
CC1OC1C#CCN1N=NSC1=O
|
CC1OC1C#CCn1nnsc1=O
| false |
CC1CCCC1CCCC1CC1C
|
O=c1snnn1CC#CC1CO1
| 197.219 | 46.28 | -0.5095 | 6 | 0 | 20 | 60.31 |
CCC1=C(SC=C1)C(C)C(C)=NO
|
CCc1ccsc1C(C)C(C)=NO
| false |
CCC(C)C(C)C1CCCC1CC
|
c1ccsc1
| 197.303 | 57.0075 | 3.2641 | 3 | 1 | 28 | 32.59 |
OC12CC(=O)C1OC1=NSC=C1C2
|
O=C1CC2(O)Cc3csnc3OC12
| false |
CC1CC2(C)CC3CCCC3CC12
|
O=C1CC2Cc3csnc3OC12
| 197.215 | 44.8078 | 0.1505 | 5 | 1 | 20 | 59.42 |
ON=C1OC=C(OCC=CC=C)S1
|
C=CC=CCOc1coc(=NO)s1
| false |
CCCCCCC1CCC(CC)C1
|
N=c1occs1
| 199.231 | 48.7665 | 1.752 | 5 | 1 | 22 | 54.96 |
OS(=O)(=O)C1C=CCC2NCCC12
|
O=S(=O)(O)C1C=CCC2NCCC21
| false |
CC(C)(C)C1CCCC2CCCC21
|
C1=CCC2NCCC2C1
| 203.263 | 48.9913 | 0.1808 | 3 | 2 | 26 | 66.4 |
CC1NC2CC3CN3C(=S)NNC12
|
CC1NC2CC3CN3C(=S)NNC12
| true |
CC1CC2CC3CC3C(C)CCC12
|
S=C1NNC2CNC2CC2CN12
| 198.295 | 54.1541 | -0.8177 | 3 | 3 | 27 | 39.1 |
O=S1(=O)N2C=CC1=CC=COC=N2
|
O=S1(=O)C2=CC=COC=NN1C=C2
| false |
CC1(C)C2CCCCCCC1CC2
|
O=S1(=O)C2=CC=COC=NN1C=C2
| 198.203 | 46.6988 | 0.5166 | 4 | 0 | 19 | 58.97 |
CC1OCC(C)(O1)C1=NSNC1=O
|
CC1OCC(C)(c2ns[nH]c2=O)O1
| false |
CC1CCC(C)(C2CCCC2C)C1
|
O=c1[nH]snc1C1COCO1
| 202.235 | 46.5857 | 0.4394 | 5 | 1 | 23 | 64.21 |
CC1OC=C2NC(=S)N(C12)C(C)=C
|
C=C(C)N1C(=S)NC2=COC(C)C21
| false |
CC(C)C1C(C)CC2CCC(C)C21
|
S=C1NC2=COCC2N1
| 196.275 | 54.8047 | 1.3388 | 2 | 1 | 25 | 24.5 |
CCC(CO)S(=O)(=O)N=CN(C)C
|
CCC(CO)S(=O)(=O)N=CN(C)C
| true |
CCC(CC)C(C)(C)CCC(C)C
| 208.283 | 52.2636 | -0.323 | 3 | 1 | 29 | 69.97 |
|
ON=CCC1=C(SC=N1)C(=O)C#C
|
C#CC(=O)c1scnc1CC=NO
| false |
CCCCC1CCCC1C(C)CC
|
c1cscn1
| 194.215 | 49.26 | 0.9615 | 5 | 1 | 19 | 62.55 |
CC1C(C)(CC(C)=O)C(O)S1(=O)=O
|
CC(=O)CC1(C)C(C)S(=O)(=O)C1O
| false |
CC(C)CC1(C)C(C)C(C)(C)C1C
|
O=S1(=O)CCC1
| 206.263 | 47.7936 | 0.1071 | 4 | 1 | 27 | 71.44 |
CC12CC(N1)C(CO)C2S(C)(=O)=O
|
CC12CC(N1)C(CO)C2S(C)(=O)=O
| true |
CCC1C2CC(C)(C2)C1C(C)(C)C
|
C1CC2CC1N2
| 205.279 | 49.1533 | -0.8577 | 4 | 2 | 28 | 66.4 |
CC1(N)CC(C1)OCC1=NSC=C1
|
CC1(N)CC(OCc2ccsn2)C1
| false |
CC1(C)CC(CCC2CCCC2)C1
|
c1cc(COC2CCC2)ns1
| 198.291 | 52.5174 | 1.5395 | 4 | 1 | 27 | 48.14 |
O=S1(=O)OC2CC2C(O1)C#CC#C
|
C#CC#CC1OS(=O)(=O)OC2CC12
| false |
CCCCC1CC(C)(C)CC2CC12
|
O=S1(=O)OCC2CC2O1
| 198.199 | 43.3818 | -0.3283 | 4 | 0 | 19 | 52.6 |
OC1=COC2=C1SC(C#C)=C2C=O
|
C#Cc1sc2c(O)coc2c1C=O
| false |
CCC1CC2C(C)CCC2C1CC
|
c1cc2sccc2o1
| 192.195 | 49.0783 | 1.9937 | 4 | 1 | 17 | 50.44 |
COC1=C2C(O)C=NOCC2=NS1
|
COc1snc2c1C(O)C=NOC2
| false |
CCC1CCC2CCCCC(C)C12
|
C1=NOCc2nscc2C1
| 200.219 | 46.9068 | 0.7011 | 6 | 1 | 21 | 63.94 |
CC(=O)C(=C)N1C=C2C=NSC2=N1
|
C=C(C(C)=O)n1cc2cnsc2n1
| false |
CC(C)C(C)C1CC2CCCC2C1
|
c1nsc2n[nH]cc12
| 193.231 | 51.416 | 1.5525 | 5 | 0 | 20 | 47.78 |
C1CC2C=C(N=C2N1)C1=NC=NS1
|
C1=C(c2ncns2)N=C2NCCC12
| false |
C1CCC(C2CC3CCCC3C2)C1
|
C1=C(c2ncns2)N=C2NCCC12
| 192.247 | 51.4307 | 0.9006 | 5 | 1 | 21 | 50.17 |
CC1C2N1C1(C)CC2(C)CS1(=O)=O
|
CC1C2N1C1(C)CC2(C)CS1(=O)=O
| true |
CC1C2C1C1(C)CC2(C)CC1(C)C
|
O=S1(=O)CC2CC1N1CC21
| 201.291 | 50.0048 | 0.6137 | 3 | 0 | 28 | 37.15 |
CN(O)C=NC1CC1C1=NC=NS1
|
CN(O)C=NC1CC1c1ncns1
| false |
CC(C)CCC1CC1C1CCCC1
|
c1nsc(C2CC2)n1
| 198.251 | 49.0965 | 0.7433 | 5 | 1 | 23 | 61.61 |
CC1NC1C1=C(CC#N)SC(C)=N1
|
Cc1nc(C2NC2C)c(CC#N)s1
| false |
CCCC1CC(C)CC1C1CC1C
|
c1nc(C2CN2)cs1
| 193.275 | 51.5067 | 1.5504 | 4 | 1 | 24 | 58.62 |
O=S1(=O)C2OC34CC(C=NO3)C2C14
|
O=S1(=O)C2OC34CC(C=NO3)C2C41
| false |
CC1(C)C2CC34CCCC(C3)C2C41
|
O=S1(=O)C2OC34CC(C=NO3)C2C41
| 201.203 | 41.4858 | -0.5119 | 5 | 0 | 20 | 64.96 |
O=C1N=CSN1CC12CC1C=CC2
|
O=c1ncsn1CC12CC=CC1C2
| false |
CC1CCCC1CC12CCCC1C2
|
O=c1ncsn1CC12CC=CC1C2
| 194.259 | 50.671 | 1.271 | 4 | 0 | 23 | 34.89 |
NNC1=NCC(=C)C(O)S(=O)(=O)O1
|
C=C1CN=C(NN)OS(=O)(=O)C1O
| false |
CCC1CCC(C)C(C)C(C)(C)C1
|
C=C1CN=COS(=O)(=O)C1
| 207.211 | 44.7767 | -1.9597 | 7 | 3 | 22 | 114.01 |
CC1CCN1NS(=O)(=O)NN1CC1
|
CC1CCN1NS(=O)(=O)NN1CC1
| true |
CC1CCC1CC(C)(C)CC1CC1
|
O=S(=O)(NN1CCC1)NN1CC1
| 206.271 | 47.5492 | -1.3498 | 4 | 2 | 27 | 64.45 |
CCN1CC(=CC1=N)C1=CSN=N1
|
CCN1CC(c2csnn2)=CC1=N
| false |
CCC1CC(C2CCCC2)CC1C
|
N=C1C=C(c2csnn2)CN1
| 194.263 | 52.8597 | 1.23427 | 4 | 1 | 23 | 52.87 |