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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(C1=CNC(O)=C1)C1=NSC=C1
|
NC(c1c[nH]c(O)c1)c1ccsn1
| false |
CC1CCC(C(C)C2CCCC2)C1
|
c1cc(Cc2ccsn2)c[nH]1
| 195.247 | 50.6019 | 1.2249 | 4 | 3 | 22 | 74.93 |
CC(OCCO)C1=C(N)SC(N)=N1
|
CC(OCCO)c1nc(N)sc1N
| false |
CCCCC(C)C1CC(C)CC1C
|
c1cscn1
| 203.267 | 52.3916 | 0.3774 | 6 | 3 | 26 | 94.39 |
CC12CC(=NN)S(=O)(=O)NC1CN2
|
CC12CC(=NN)S(=O)(=O)NC1CN2
| true |
CCC1CC2(C)CCC2CC1(C)C
|
N=C1CC2NCC2NS1(=O)=O
| 204.255 | 48.4906 | -1.6878 | 5 | 3 | 25 | 96.58 |
CCC(O)C=CC1=C(OC)SN=C1
|
CCC(O)C=Cc1cnsc1OC
| false |
CCC(C)CCC1CCCC1CC
|
c1cnsc1
| 199.275 | 53.9978 | 1.9358 | 4 | 1 | 26 | 42.35 |
O=S1(=O)CC23CC(C4NC24)N2C3C12
|
O=S1(=O)CC23CC(C4NC42)N2C3C21
| false |
CC1(C)CC23CC(C4CC42)C2C1C23
|
O=S1(=O)CC23CC(C4NC42)N2C3C21
| 198.247 | 44.7515 | -1.4622 | 4 | 1 | 23 | 59.09 |
CC1=CNC=C1C1ONC(=S)NO1
|
Cc1c[nH]cc1C1ONC(=S)NO1
| false |
CC1CCC(C2CCCC2C)CC1
|
S=C1NOC(c2cc[nH]c2)ON1
| 199.235 | 49.3101 | 0.66262 | 3 | 3 | 22 | 58.31 |
C=C1CC2CC(=C)C=CN2C(=S)N1
|
C=C1C=CN2C(=S)NC(=C)CC2C1
| false |
CC1CCC2C(C)CC(C)CC2C1
|
C=C1C=CN2C(=S)NC(=C)CC2C1
| 192.287 | 58.0147 | 1.9225 | 1 | 1 | 25 | 15.27 |
NCCOC1=CN=C(S1)C=CC#C
|
C#CC=Cc1ncc(OCCN)s1
| false |
CCCCC1CCC(CCCC)C1
|
c1cscn1
| 194.259 | 54.5304 | 1.127 | 4 | 1 | 23 | 48.14 |
CC1OC=CC11COS(=O)(=O)CO1
|
CC1OC=CC12COS(=O)(=O)CO2
| false |
CC1CCCC12CCC(C)(C)CC2
|
O=S1(=O)COC2(C=COC2)CO1
| 206.219 | 43.2418 | -0.0083 | 5 | 0 | 23 | 61.83 |
CNCC1=COC(S1)=NN=COC
|
CNCc1coc(=NN=COC)s1
| false |
CCCCCC1CCC(CCC)C1
|
N=c1occs1
| 201.251 | 50.4127 | 0.5509 | 6 | 1 | 24 | 59.12 |
CON=CC=C1CNS(=O)(=O)C1C
|
CON=CC=C1CNS(=O)(=O)C1C
| true |
CCCCCC1CCC(C)(C)C1C
|
C=C1CNS(=O)(=O)C1
| 204.251 | 49.9685 | -0.1335 | 4 | 1 | 25 | 67.76 |
CS(=O)(=O)C1=C(C#N)C(=O)C=CN1
|
CS(=O)(=O)c1[nH]ccc(=O)c1C#N
| false |
CCC1C(C)CCCC1C(C)(C)C
|
O=c1cc[nH]cc1
| 198.203 | 44.8875 | -0.34992 | 4 | 1 | 19 | 90.79 |
CC1CN2CC1C=CC1=C2N=CS1
|
CC1CN2CC1C=Cc1scnc12
| false |
CC1CC2CC1CCC1CCCC12
|
C1=CC2CCN(C2)c2ncsc21
| 192.287 | 56.015 | 2.2422 | 3 | 0 | 25 | 16.13 |
C=NN1C(=S)NCCC1=COC=O
|
C=NN1C(=S)NCCC1=COC=O
| true |
CCCCC1CCCC(C)C1CC
|
C=C1CCNC(=S)N1
| 199.235 | 51.8377 | 0.1966 | 4 | 1 | 22 | 53.93 |
CC(N1CC(=O)NC1=S)C1(C)CO1
|
CC(N1CC(=O)NC1=S)C1(C)CO1
| true |
CC1CC(C)C(C(C)C2(C)CC2)C1
|
O=C1CN(CC2CO2)C(=S)N1
| 200.263 | 51.2657 | -0.1195 | 3 | 1 | 25 | 44.87 |
CCC1=NSC2=NN=CC(C)CN12
|
CCC1=NSC2=NN=CC(C)CN12
| true |
CCC1CCC2CCCC(C)CC12
|
C1=NN=C2SN=CN2CC1
| 196.279 | 57.114 | 1.7502 | 5 | 0 | 25 | 40.32 |
NC(=S)NCC(O)CNCCC#C
|
C#CCCNCC(O)CNC(N)=S
| false |
CCCCCCC(C)CCC(C)C
| 201.295 | 57.1146 | -1.2066 | 3 | 4 | 28 | 70.31 |
|
COC(CC=O)C1=NS(=O)(=O)C=N1
|
COC(CC=O)C1=NS(=O)(=O)C=N1
| true |
CCCC(CC)C1CCC(C)(C)C1
|
O=S1(=O)C=NC=N1
| 204.207 | 46.3248 | -0.6394 | 5 | 0 | 21 | 85.16 |
CCCCON1SC(=O)C=C1NC
|
CCCCOn1sc(=O)cc1NC
| false |
CCCCCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 202.279 | 54.4807 | 1.1802 | 5 | 1 | 27 | 43.26 |
CC=C(CC1CS(=O)(=O)C1)C1CC1
|
CC=C(CC1CS(=O)(=O)C1)C1CC1
| true |
CCC(CC1CC(C)(C)C1)C1CC1
|
C=C(CC1CS(=O)(=O)C1)C1CC1
| 200.303 | 53.2418 | 1.7774 | 2 | 0 | 29 | 34.14 |
CN(OC1OC=CC1C=C)C(N)=S
|
C=CC1C=COC1ON(C)C(N)=S
| false |
CCC1CCCC1CC(C)C(C)C
|
C1=COCC1
| 200.263 | 53.3334 | 0.7656 | 3 | 1 | 25 | 47.72 |
C=C1C2NS(=O)(=O)OC2C(=C)C1=O
|
C=C1C(=O)C(=C)C2OS(=O)(=O)NC12
| false |
CC1C(C)C2CC(C)(C)CC2C1C
|
C=C1C(=O)C(=C)C2OS(=O)(=O)NC12
| 201.203 | 44.0035 | -0.7167 | 4 | 1 | 20 | 72.47 |
CC1=NCC(=C)N1C1=CSC(N)=N1
|
C=C1CN=C(C)N1c1csc(N)n1
| false |
CC1CCC(C2C(C)CCC2C)C1
|
C=C1CN=CN1c1cscn1
| 194.263 | 56.1214 | 1.4774 | 5 | 1 | 23 | 54.51 |
OC1C(=C)OCS(=O)(=O)C1(O)C#C
|
C#CC1(O)C(O)C(=C)OCS1(=O)=O
| false |
CCC1(C)C(C)C(C)CCC1(C)C
|
C=C1CCS(=O)(=O)CO1
| 204.203 | 43.8014 | -1.4147 | 5 | 2 | 21 | 83.83 |
NCC1NC2C1C=CC1=CSC=C21
|
NCC1NC2c3cscc3C=CC12
| false |
CCC1CC2C3CCCC3CCC12
|
C1=CC2CNC2c2cscc21
| 192.287 | 55.5621 | 1.3627 | 3 | 2 | 25 | 38.05 |
NC1COC2C(O)C1C1=CSN=C21
|
NC1COC2c3nscc3C1C2O
| false |
CC1CCC2C(C)C1C1CCCC21
|
c1snc2c1C1CCOC2C1
| 198.247 | 47.5302 | -0.0002 | 5 | 2 | 23 | 68.37 |
ON=C(C#C)C1=C2N=CN=C2SN1
|
C#CC(=NO)c1[nH]sc2ncnc1-2
| false |
CCC(CC)C1CCC2CCCC21
|
c1nc2c[nH]sc-2n1
| 192.203 | 48.0382 | 0.7825 | 5 | 2 | 17 | 74.16 |
CCC(C(C)OC)C(O)S(C)(=O)=O
|
CCC(C(C)OC)C(O)S(C)(=O)=O
| true |
CCC(C)C(CC)C(C)C(C)(C)C
| 210.295 | 51.1026 | 0.4105 | 4 | 1 | 31 | 63.6 |
|
CC(N)(C(O)C1=CN=CS1)C(N)=O
|
CC(N)(C(N)=O)C(O)c1cncs1
| false |
CC(C)C(C)(C)C(C)C1CCCC1
|
c1cscn1
| 201.251 | 48.8606 | -0.6208 | 5 | 3 | 24 | 102.23 |
CNC(C)(C#C)C1=NSC(OC)=C1
|
C#CC(C)(NC)c1cc(OC)sn1
| false |
CCC1CCC(C(C)(CC)CC)C1
|
c1cnsc1
| 196.275 | 53.9107 | 1.2195 | 4 | 1 | 25 | 34.15 |
OC1C2NS(=O)(=O)C1NC2CC=O
|
O=CCC1NC2C(O)C1NS2(=O)=O
| false |
CCCC1CC2C(C)C1CC2(C)C
|
O=S1(=O)NC2CNC1C2
| 206.223 | 43.243 | -2.4642 | 5 | 3 | 23 | 95.5 |
CCNC1=CSC=C1C1=COC=C1
|
CCNc1cscc1-c1ccoc1
| false |
CCCC1CCCC1C1CCCC1
|
c1cc(-c2ccsc2)co1
| 193.271 | 56.1847 | 3.4399 | 3 | 1 | 24 | 25.17 |
O=S1(=O)CCCC2=C(CNC12)C#C
|
C#CC1=C2CCCS(=O)(=O)C2NC1
| false |
CCC1CCC2C1CCCC2(C)C
|
O=S1(=O)CCCC2=CCNC21
| 197.259 | 50.6705 | 0.0541 | 3 | 1 | 24 | 46.17 |
CCC1OCC1(CC)C1=NSC=C1
|
CCC1OCC1(CC)c1ccsn1
| false |
CCC1CCC1(CC)C1CCCC1
|
c1cc(C2COC2)ns1
| 197.303 | 54.114 | 2.5997 | 3 | 0 | 28 | 22.12 |
ClC1=CC2=NC(CC=C)CN2C=C1
|
C=CCC1CN2C=CC(Cl)=CC2=N1
| false |
CCCC1CC2CCC(C)CC2C1
|
C1=CC2=NCCN2C=C1
| 194.665 | 55.819 | 2.2952 | 2 | 0 | 24 | 15.6 |
CN1C2C3CC3C3C2C3N(N)C1=S
|
CN1C(=S)N(N)C2C3C4CC4C1C32
| false |
CC1C(C)C2C3CC3C3C(C1C)C23
|
S=C1NC2C3CC3C3C(N1)C23
| 195.291 | 52.5404 | 0.0253 | 2 | 1 | 26 | 32.5 |
OCCC1CNS(=O)(=O)C(=C)C1=O
|
C=C1C(=O)C(CCO)CNS1(=O)=O
| false |
CCCC1CCC(C)(C)C(C)C1C
|
C=C1C(=O)CCNS1(=O)=O
| 205.235 | 46.2623 | -0.9992 | 4 | 2 | 24 | 83.47 |
COC1(C=NN=C1N)S(=O)(=O)C=C
|
C=CS(=O)(=O)C1(OC)C=NN=C1N
| false |
CCC(C)(C)C1(CC)CCCC1C
|
C1=NN=CC1
| 203.223 | 48.9712 | -0.756 | 6 | 1 | 22 | 94.11 |
CON=C1C2CNC1S(=O)(=O)C2O
|
CON=C1C2CNC1S(=O)(=O)C2O
| true |
CCCC1C2CCC1C(C)(C)C2C
|
N=C1C2CNC1S(=O)(=O)C2
| 206.223 | 44.6513 | -1.7189 | 6 | 2 | 23 | 87.99 |
COCCC1=C(O)SC(CC=O)=C1
|
COCCc1cc(CC=O)sc1O
| false |
CCCCC1CC(CCC)CC1C
|
c1ccsc1
| 200.259 | 51.3318 | 1.384 | 4 | 1 | 25 | 46.53 |
CC1NC(=S)N(C)NC(=O)C2CC12
|
CC1NC(=S)N(C)NC(=O)C2CC12
| true |
CC1CC(C)C2CC2C(C)CC1C
|
O=C1NNC(=S)NCC2CC12
| 199.279 | 52.6984 | -0.1379 | 2 | 2 | 26 | 44.37 |
CC1(C)OCCC2=C(O1)SNC2=O
|
CC1(C)OCCc2c(s[nH]c2=O)O1
| false |
CC1CCC2CC(C)(C)CCCC12
|
O=c1[nH]sc2c1CCOCO2
| 201.247 | 49.3027 | 1.124 | 4 | 1 | 24 | 51.32 |
CCNC1=C(CC2CN2)N=C(C)S1
|
CCNc1sc(C)nc1CC1CN1
| false |
CCCC1CC(C)CC1CC1CC1
|
c1nc(CC2CN2)cs1
| 197.307 | 56.5094 | 1.39762 | 4 | 2 | 28 | 46.86 |
CNC(=S)NCCN(C)C1(C)CC1
|
CNC(=S)NCCN(C)C1(C)CC1
| true |
CCC(C)CCCC(C)C1(C)CC1
|
C1CC1
| 201.339 | 59.9294 | 0.5646 | 2 | 2 | 32 | 27.3 |
COC1=CS(=O)(=O)NC=NC(C)=C1
|
COC1=CS(=O)(=O)NC=NC(C)=C1
| true |
CCC1CC(C)CCCC(C)(C)C1
|
O=S1(=O)C=CC=CN=CN1
| 202.235 | 49.3965 | 0.3393 | 4 | 1 | 23 | 67.76 |
C=CC1OC2CNS(=O)(=O)C22NC12
|
C=CC1OC2CNS(=O)(=O)C23NC13
| false |
CCC1CC2CCC(C)(C)C23CC13
|
O=S1(=O)NCC2OCC3NC321
| 202.235 | 45.4352 | -1.4591 | 4 | 2 | 23 | 77.34 |
CS(=O)(=O)NC(=C)C=NOCC#N
|
C=C(C=NOCC#N)NS(C)(=O)=O
| false |
CCCCCCC(C)CC(C)(C)C
| 203.223 | 47.1765 | -0.42472 | 5 | 1 | 22 | 91.55 |
|
CCC1=NSC(C=COCOC)=N1
|
CCc1nsc(C=COCOC)n1
| false |
CCCCCCC1CCC(CC)C1
|
c1ncsn1
| 200.263 | 51.282 | 1.6917 | 5 | 0 | 25 | 44.24 |
CCNN=C1COS(=O)(=O)C1OC
|
CCNN=C1COS(=O)(=O)C1OC
| true |
CCCCC1CCC(C)(C)C1CC
|
N=C1COS(=O)(=O)C1
| 208.239 | 46.7805 | -0.7156 | 6 | 1 | 25 | 76.99 |
OCC1=COC(=C)S(=O)(=O)OCC1
|
C=C1OC=C(CO)CCOS1(=O)=O
| false |
CCC1CCCC(C)(C)C(C)CC1
|
C=C1OC=CCCOS1(=O)=O
| 206.219 | 44.8826 | 0.1005 | 5 | 1 | 23 | 72.83 |
N=CNC1=CSC2=C1CNC=NO2
|
N=CNc1csc2c1CNC=NO2
| false |
CCCC1CCC2CCCCCC12
|
C1=NOc2sccc2CN1
| 196.235 | 52.6851 | 1.19237 | 5 | 3 | 21 | 69.5 |
CC1CCN(C)C1C1=C(O)SC=C1
|
CC1CCN(C)C1c1ccsc1O
| false |
CC1CCCC1C1C(C)CCC1C
|
c1cc(C2CCCN2)cs1
| 197.303 | 55.1358 | 2.4664 | 3 | 1 | 28 | 23.47 |
CNC1(C)C2CC3=C(SC=N3)C1O2
|
CNC1(C)C2Cc3ncsc3C1O2
| false |
CCC1(C)C2CC3CCCC3C1C2
|
c1nc2c(s1)C1CC(C2)O1
| 196.275 | 50.8967 | 1.1172 | 4 | 1 | 25 | 34.15 |
COC1=C(C(=C)C#C)S(=O)(=O)N=C1
|
C#CC(=C)C1=C(OC)C=NS1(=O)=O
| false |
CCC(C)C1C(CC)CCC1(C)C
|
O=S1(=O)C=CC=N1
| 197.215 | 49.4198 | 0.448 | 3 | 0 | 20 | 55.73 |
CC1C2C(OC(=N)N12)C1=NSC=C1
|
CC1C2C(c3ccsn3)OC(=N)N12
| false |
CC1CC(C2CCCC2)C2C(C)C12
|
N=C1OC(c2ccsn2)C2CN12
| 195.247 | 48.7557 | 1.22187 | 4 | 1 | 22 | 48.98 |
CCC(=NC)N(NS(C)(=O)=O)C=C
|
C=CN(NS(C)(=O)=O)C(CC)=NC
| false |
CCC(CC)C(CC)CC(C)(C)C
| 205.283 | 53.6655 | 0.3344 | 3 | 1 | 28 | 61.77 |
|
CC1=CC(N)C(O1)C1=CC(C)=CS1
|
CC1=CC(N)C(c2cc(C)cs2)O1
| false |
CC1CCC(C2CC(C)CC2C)C1
|
C1=COC(c2cccs2)C1
| 195.287 | 54.6144 | 2.35892 | 3 | 1 | 26 | 35.25 |
OC1=CC2=C(CNC=CC(=O)C2)S1
|
O=C1C=CNCc2sc(O)cc2C1
| false |
CC1CCCCC2CC(C)CC2C1
|
O=C1C=CNCc2sccc2C1
| 195.243 | 50.6745 | 1.1822 | 4 | 2 | 22 | 49.33 |
CNC(CC=C)C1=C(O)C(Cl)=CN1
|
C=CCC(NC)c1[nH]cc(Cl)c1O
| false |
CCCC(CC)C1CCC(C)C1C
|
c1cc[nH]c1
| 200.669 | 54.0822 | 2.2103 | 2 | 3 | 26 | 48.05 |
CN(C)C1=NC=CC2=C1C=C(N)S2
|
CN(C)c1nccc2sc(N)cc12
| false |
CC1CC2CCCC(C(C)C)C2C1
|
c1cc2sccc2cn1
| 193.275 | 58.3594 | 1.9445 | 4 | 1 | 24 | 42.15 |
CC1=CC(CC1)OS(=O)(=O)C(N)=N
|
CC1=CC(OS(=O)(=O)C(=N)N)CC1
| false |
CC1CCC(CC(C)(C)C(C)C)C1
|
C1=CCCC1
| 204.251 | 48.6979 | 0.33497 | 4 | 2 | 25 | 93.24 |
CN=C1SC(O)=C2C(CN12)NN=C
|
C=NNC1Cn2c1c(O)sc2=NC
| false |
CCCC1CC2C(CC)CC(C)C12
|
N=c1scc2n1CC2
| 198.251 | 50.8865 | 0.0456 | 6 | 2 | 23 | 61.91 |
CC12C=CC3CC1C(CN3)S2(=O)=O
|
CC12C=CC3CC1C(CN3)S2(=O)=O
| true |
CC1(C)C2CCC3CCC1(C)C2C3
|
O=S1(=O)C2C=CC3CC2C1CN3
| 199.275 | 50.1505 | 0.09 | 3 | 1 | 26 | 46.17 |
CC1=COS(=O)(=O)CC(=C)C1C=C
|
C=CC1C(=C)CS(=O)(=O)OC=C1C
| false |
CCC1C(C)CCC(C)(C)CC1C
|
C=C1CC=COS(=O)(=O)C1
| 200.259 | 51.4558 | 1.6086 | 3 | 0 | 25 | 43.37 |
OC1C2CC1(CCCO2)S(O)(=O)=O
|
O=S(=O)(O)C12CCCOC(C1)C2O
| false |
CC1C2CCCCC1(C(C)(C)C)C2
|
C1COC2CC(C1)C2
| 208.235 | 43.8774 | -0.4434 | 4 | 2 | 25 | 83.83 |
NC1C(NS(N)(=O)=O)C1C#CC=C
|
C=CC#CC1C(N)C1NS(N)(=O)=O
| false |
CCCCC1C(C)C1CC(C)(C)C
|
C1CC1
| 201.251 | 49.4693 | -1.7054 | 3 | 3 | 24 | 98.21 |
CC12CC(C1)NS(=O)(=O)OC=NN2
|
CC12CC(C1)NS(=O)(=O)OC=NN2
| true |
CC1(C)CCCCC2(C)CC(C1)C2
|
O=S1(=O)NC2CC(C2)NN=CO1
| 205.239 | 46.1952 | -0.695 | 5 | 2 | 24 | 79.79 |
CC1(CNC1C=C)OC1=CN=CS1
|
C=CC1NCC1(C)Oc1cncs1
| false |
CCC1CCC1(C)CC1CCCC1
|
c1ncc(OC2CNC2)s1
| 196.275 | 53.1347 | 1.4384 | 4 | 1 | 25 | 34.15 |
CNC(=N)C1C(CO)C2=NSN=C12
|
CNC(=N)C1c2nsnc2C1CO
| false |
CCC(C)C1C(CC)C2CCCC21
|
C1Cc2nsnc21
| 198.251 | 49.2632 | -0.09213 | 5 | 3 | 23 | 81.89 |
ON=CC(=C)CC1NC2=CSC=C12
|
C=C(C=NO)CC1Nc2cscc21
| false |
CCCC(C)CC1CC2CCCC21
|
c1scc2c1CN2
| 194.259 | 54.7182 | 2.621 | 4 | 2 | 23 | 44.62 |
CC#CC(CCO)CCS(N)(=O)=O
|
CC#CC(CCO)CCS(N)(=O)=O
| true |
CCCC(CCC)CCC(C)(C)C
| 205.279 | 51.234 | -0.3131 | 3 | 2 | 28 | 80.39 |
|
N=CN(C(=O)C1CC1)C1=CSN=N1
|
N=CN(C(=O)C1CC1)c1csnn1
| false |
CCC(C1CCCC1)C(C)C1CC1
|
O=C(Nc1csnn1)C1CC1
| 196.235 | 48.9027 | 0.88817 | 5 | 1 | 21 | 69.94 |
CNN=CN1C=C(C#N)C(Cl)=C1O
|
CNN=Cn1cc(C#N)c(Cl)c1O
| false |
CCCCC1CC(CC)C(C)C1C
|
c1cc[nH]c1
| 198.613 | 48.7715 | 0.72958 | 5 | 2 | 20 | 73.34 |
S=C1NCC23C=CC(CN12)NN=C3
|
S=C1NCC23C=CC(CN12)NN=C3
| true |
CC1CCC23CCCC(CC2)CC13
|
S=C1NCC23C=CC(CN12)NN=C3
| 194.263 | 54.5934 | -0.5573 | 3 | 2 | 23 | 39.66 |
CC(C)C1N=C2SC(=O)SN2C1=C
|
C=C1C(C(C)C)N=C2SC(=O)SN12
| false |
CC1CC2CC(C(C)C)C(C)C2C1
|
C=C1CN=C2SC(=O)SN12
| 214.315 | 57.618 | 2.7113 | 5 | 0 | 23 | 32.67 |
NN1C(CO)C(CON=C)S1(=O)=O
|
C=NOCC1C(CO)N(N)S1(=O)=O
| false |
CCCCC1C(CC)C(C)C1(C)C
|
O=S1(=O)CCN1
| 209.227 | 45.109 | -2.1328 | 6 | 2 | 24 | 105.22 |
O=C1SC=C2C(CCN12)NCC#C
|
C#CCNC1CCn2c1csc2=O
| false |
CCCCC1CCC2C(C)CCC12
|
O=c1scc2n1CCC2
| 194.259 | 52.7727 | 0.5774 | 4 | 1 | 23 | 34.03 |
CC12C3CC1S(=O)(=O)C1NC2CC31
|
CC12C3CC4C1CC2S(=O)(=O)C4N3
| false |
CC1(C)C2CC3CC2C2CC1C32C
|
O=S1(=O)C2CC3C4CC(NC41)C32
| 199.275 | 47.7405 | 0.1274 | 3 | 1 | 26 | 46.17 |
C=NN1C2C1C(=C)N1C2CS1(=O)=O
|
C=NN1C2C(=C)N3C(CS3(=O)=O)C21
| false |
CCC1C2C(C)C3C(CC3(C)C)C12
|
C=C1C2NC2C2CS(=O)(=O)N12
| 199.235 | 47.5178 | -0.8039 | 4 | 0 | 22 | 52.75 |
CC1C2(CCNCC2)ONS1(=O)=O
|
CC1C2(CCNCC2)ONS1(=O)=O
| true |
CC1C(C)(C)CCC12CCCCC2
|
O=S1(=O)CC2(CCNCC2)ON1
| 206.267 | 47.4372 | -0.6383 | 4 | 2 | 27 | 67.43 |
CCC1(O)C=C(C)OS(=O)(=O)C1C
|
CCC1(O)C=C(C)OS(=O)(=O)C1C
| true |
CCC1(C)CC(C)CC(C)(C)C1C
|
O=S1(=O)CCC=CO1
| 206.263 | 48.4646 | 0.7798 | 4 | 1 | 27 | 63.6 |
CCC1=CN(C(CN)C1N)C(N)=S
|
CCC1=CN(C(N)=S)C(CN)C1N
| false |
CCC1CC(C(C)C)C(CC)C1C
|
C1=CNCC1
| 200.311 | 57.8162 | -0.5059 | 3 | 3 | 29 | 81.3 |
NS(=O)(=O)C(O)C12CC(O)(C1)CC2
|
NS(=O)(=O)C(O)C12CCC(O)(C1)C2
| false |
CC(C(C)(C)C)C12CCC(C)(C1)C2
|
C1CC2CC1C2
| 207.251 | 44.9648 | -1.1016 | 4 | 3 | 26 | 100.62 |
CCC(=O)N1OC2(CC2)ONC1=S
|
CCC(=O)N1OC2(CC2)ONC1=S
| true |
CCC(C)C1CC2(CCC1C)CC2
|
S=C1NOC2(CC2)ON1
| 202.235 | 47.0057 | 0.4664 | 4 | 1 | 23 | 50.8 |
CC=CCNCCOC1=CSC=N1
|
CC=CCNCCOc1cscn1
| false |
CCCCCCCCC1CCCC1
|
c1cscn1
| 198.291 | 55.2927 | 1.6876 | 4 | 1 | 27 | 34.15 |
O1C=CC2=C(N=C1)N1N=NSC1=C2
|
C1=Cc2cc3snnn3c2N=CO1
| false |
C1CCC2CC3CCCC3C2CC1
|
C1=Cc2cc3snnn3c2N=CO1
| 192.203 | 49.135 | 1.4515 | 6 | 0 | 17 | 51.78 |
CC1(C)OC(=O)NC1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1NC(=O)OC1(C)C
| false |
CCC(C)(C)C1CC(C)CC1(C)C
|
O=C1NCCO1
| 203.219 | 45.2365 | -0.1636 | 4 | 1 | 22 | 72.47 |
NC1C2CC1C1(CNS(=O)(=O)N1)C2
|
NC1C2CC1C1(CNS(=O)(=O)N1)C2
| true |
CC1C2CC1C1(CCC(C)(C)C1)C2
|
O=S1(=O)NCC2(CC3CC2C3)N1
| 203.267 | 46.9786 | -1.4701 | 3 | 3 | 26 | 84.22 |
OC1=C(N=CS1)C1COCC(=O)N1
|
O=C1COCC(c2ncsc2O)N1
| false |
CC1CCCC(C2CCCC2C)C1
|
O=C1COCC(c2cscn2)N1
| 200.219 | 45.4815 | 0.0362 | 5 | 2 | 21 | 71.45 |
CC1(C)NC2=C(C=C(O)S2)C1=NN
|
CC1(C)Nc2sc(O)cc2C1=NN
| false |
CCC1C2CC(C)CC2CC1(C)C
|
N=C1CNc2sccc21
| 197.263 | 54.4099 | 1.3206 | 5 | 3 | 24 | 70.64 |
ON1C=CN(O)S(=O)(=O)CCN=C1
|
O=S1(=O)CCN=CN(O)C=CN1O
| false |
CC1CCCCC(C)(C)C(C)CC1
|
O=S1(=O)CCN=CNC=CN1
| 207.211 | 43.5368 | -0.7883 | 6 | 2 | 22 | 93.44 |
OC1=C(SC=C1)C1CNC(=O)NO1
|
O=C1NCC(c2sccc2O)ON1
| false |
CC1CCC(C2CCCC2C)CC1
|
O=C1NCC(c2cccs2)ON1
| 200.219 | 46.3442 | 0.7392 | 4 | 3 | 21 | 70.59 |
CC1=CNC(=C1)C#CC1=CN=CS1
|
Cc1c[nH]c(C#Cc2cncs2)c1
| false |
CC1CCC(CCC2CCCC2)C1
|
C(#Cc1cncs1)c1ccc[nH]1
| 188.255 | 53.6237 | 2.17942 | 2 | 1 | 21 | 28.68 |
CC1=NSC(N2CCC2CO)=C1Cl
|
Cc1nsc(N2CCC2CO)c1Cl
| false |
CCC1CCC1C1CCC(C)C1C
|
c1cc(N2CCC2)sn1
| 218.709 | 54.6978 | 1.67592 | 4 | 1 | 24 | 36.36 |
CN1N(CCNC1=S)C1C(O)C1O
|
CN1C(=S)NCCN1C1C(O)C1O
| false |
CC1CCCC(C2C(C)C2C)C1C
|
S=C1NCCN(C2CC2)N1
| 203.267 | 50.8713 | -1.8727 | 4 | 3 | 26 | 58.97 |
CC1=COC2=C(N)C(Cl)=CC(=N)N12
|
Cc1coc2c(N)c(Cl)cc(=N)n12
| false |
CC1CC(C)C2C(C)CCC2C1C
|
N=c1cccc2occn12
| 197.625 | 49.6771 | 1.55579 | 4 | 2 | 21 | 67.42 |
CC1N(C=N)S(=O)(=O)N2CC12C=C
|
C=CC12CN1S(=O)(=O)N(C=N)C2C
| false |
CCC1C(C)C2(CC)CC2C1(C)C
|
O=S1(=O)NCC2CN21
| 201.251 | 48.6385 | -0.21723 | 3 | 1 | 24 | 64.24 |
NS(=O)(=O)C=C(CC#C)C(=O)C=C
|
C#CCC(=CS(N)(=O)=O)C(=O)C=C
| false |
CCCC(CC(C)(C)C)C(C)CC
| 199.231 | 49.8442 | -0.0628 | 3 | 1 | 22 | 77.23 |
|
CC(C)C1C=C(C)C(=N)NS1(=O)=O
|
CC1=CC(C(C)C)S(=O)(=O)NC1=N
| false |
CC(C)C1CC(C)C(C)CC1(C)C
|
N=C1C=CCS(=O)(=O)N1
| 202.279 | 52.1652 | 0.86757 | 3 | 2 | 27 | 70.02 |
OCC(=C)C1=CC(Cl)=C(Cl)C(Cl)=C1
|
C=C(CO)c1cc(Cl)c(Cl)c(Cl)c1
| false |
CCC(C)C1CC(C)C(C)C(C)C1
|
c1ccccc1
| 237.513 | 57.5918 | 3.6523 | 1 | 1 | 20 | 20.23 |