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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1(CC1C=C)C1=NNC(=N)S1
|
C=CC1CC1(OC)c1n[nH]c(=N)s1
| false
|
CCC1CC1(CC)C1CCC(C)C1
|
N=c1[nH]nc(C2CC2)s1
| 197.263
| 49.3104
| 0.99827
| 4
| 2
| 24
| 61.76
|
CC1CC(C)(CN2CCNC2=S)N1
|
CC1CC(C)(CN2CCNC2=S)N1
| true
|
CC1CC(C)(CC2CCCC2C)C1
|
S=C1NCCN1CC1CCN1
| 199.323
| 57.7934
| 0.317
| 2
| 2
| 30
| 27.3
|
CC=C1C(C=CS(=O)(=O)N1N)C#C
|
C#CC1C=CS(=O)(=O)N(N)C1=CC
| false
|
CCC1CCC(C)(C)C(C)C1CC
|
C=C1CC=CS(=O)(=O)N1
| 198.247
| 50.1662
| 0.1724
| 3
| 1
| 23
| 63.4
|
OCC(=C)NS(=O)(=O)C1=NC=CO1
|
C=C(CO)NS(=O)(=O)c1ncco1
| false
|
CCC(C)CC(C)(C)C1CCCC1
|
c1cocn1
| 204.207
| 43.0503
| -0.5411
| 5
| 2
| 21
| 92.43
|
NN=C1SN(O)C(C=CC2CN2)=C1
|
NN=c1cc(C=CC2CN2)n(O)s1
| false
|
CCC1CC(C)C(CCC2CC2)C1
|
N=c1cc(C=CC2CN2)[nH]s1
| 198.251
| 50.0686
| -0.4537
| 6
| 3
| 23
| 85.48
|
CCN(CC#N)C(=S)NNCC=C
|
C=CCNNC(=S)N(CC)CC#N
| false
|
CCCCCC(C)C(CC)CCC
| 198.295
| 56.7934
| 0.39698
| 3
| 2
| 27
| 51.09
|
|
COC1=NN(C=C1Cl)C(CO)C#C
|
C#CC(CO)n1cc(Cl)c(OC)n1
| false
|
CCC1CC(C(CC)CC)CC1C
|
c1cn[nH]c1
| 200.625
| 48.7448
| 0.7117
| 4
| 1
| 22
| 47.28
|
O=S1(=O)CCON=C(C=C1)C1CN1
|
O=S1(=O)C=CC(C2CN2)=NOCC1
| false
|
CC1(C)CCCCC(C2CC2)CC1
|
O=S1(=O)C=CC(C2CN2)=NOCC1
| 202.235
| 48.1045
| -0.7271
| 5
| 1
| 23
| 77.67
|
CC1=CC2=C(C1)C1=C(O2)SN=C1C
|
CC1=Cc2oc3snc(C)c3c2C1
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
C1=Cc2oc3sncc3c2C1
| 191.255
| 53.978
| 3.15712
| 3
| 0
| 22
| 26.03
|
OCC(=C)C1=CN2OC=CC2=C1Cl
|
C=C(CO)c1cn2occc2c1Cl
| false
|
CCC(C)C1CC2CCCC2C1C
|
c1cc2ccon2c1
| 197.621
| 50.7928
| 2.1912
| 3
| 1
| 21
| 37.78
|
CC1=NCC(OC2CC2)S(=O)(=O)N1
|
CC1=NCC(OC2CC2)S(=O)(=O)N1
| true
|
CC1CCC(CC2CC2)C(C)(C)C1
|
O=S1(=O)NC=NCC1OC1CC1
| 204.251
| 47.9265
| -0.1571
| 4
| 1
| 25
| 67.76
|
NNS(=O)(=O)C(C=C)C#CC1CN1
|
C=CC(C#CC1CN1)S(=O)(=O)NN
| false
|
CCC(CCC1CC1)C(C)(C)CC
|
C1CN1
| 201.251
| 49.7946
| -1.6907
| 4
| 3
| 24
| 94.13
|
CC(=N)N1C(=S)NC2=CC(N)C=C12
|
CC(=N)n1c(=S)[nH]c2c1=CC(N)C=2
| false
|
CC1CC2CC(C)C(C(C)C)C2C1
|
S=c1[nH]c2c([nH]1)=CCC=2
| 194.263
| 54.5708
| -0.70714
| 4
| 3
| 23
| 70.59
|
CN(CCCC=C)N=C1SNC=C1
|
C=CCCCN(C)N=c1cc[nH]s1
| false
|
CCCCCC(C)CC1CCCC1
|
N=c1cc[nH]s1
| 197.307
| 56.2937
| 1.7899
| 3
| 1
| 28
| 31.39
|
CCC1CNN(C1)S(=O)(=O)C1CN1
|
CCC1CNN(S(=O)(=O)C2CN2)C1
| false
|
CCC1CCC(C(C)(C)C2CC2)C1
|
O=S(=O)(C1CN1)N1CCCN1
| 205.283
| 49.2002
| -0.9081
| 4
| 2
| 28
| 71.35
|
N=C1CC2=C3OCCN3SC2=NN1
|
N=C1CC2=C3OCCN3SC2=NN1
| true
|
CC1CCC2CC3CCCC3C2C1
|
N=C1CC2=C3OCCN3SC2=NN1
| 196.235
| 50.1894
| 0.47607
| 5
| 2
| 21
| 60.71
|
COCC1C(O)CNC(=S)NC1=O
|
COCC1C(=O)NC(=S)NCC1O
| false
|
CCCC1C(C)CCC(C)CC1C
|
O=C1CCCNC(=S)N1
| 204.251
| 50.1162
| -1.3858
| 4
| 3
| 25
| 70.59
|
CC1OC(=C)C2(CCCN2)S1(=O)=O
|
C=C1OC(C)S(=O)(=O)C12CCCN2
| false
|
CC1CC(C)C2(CCCC2)C1(C)C
|
C=C1OCS(=O)(=O)C12CCCN2
| 203.263
| 48.5745
| 0.3708
| 4
| 1
| 26
| 55.4
|
ON=C1C=NC=NC(C2CO2)=C1Cl
|
ON=c1cncnc(C2CO2)c1Cl
| false
|
CCC1CCCCC(C2CC2)C1C
|
N=c1cncnc(C2CO2)c1
| 199.597
| 43.0845
| 0.4912
| 5
| 1
| 19
| 70.9
|
CC=C1OC2C(=O)OCC1S2(=O)=O
|
CC=C1OC2C(=O)OCC1S2(=O)=O
| true
|
CCC1CC2C(C)CCC1C2(C)C
|
C=C1OC2C(=O)OCC1S2(=O)=O
| 204.203
| 42.2968
| -0.4133
| 5
| 0
| 21
| 69.67
|
CCC1=C(C)CNC(=O)NC(=S)N1
|
CCC1=C(C)CNC(=O)NC(=S)N1
| true
|
CCC1CC(C)CC(C)CCC1C
|
O=C1NCC=CNC(=S)N1
| 199.279
| 55.2591
| 0.8577
| 2
| 3
| 26
| 53.16
|
CN(C1CCC1(N)CC#C)C(N)=S
|
C#CCC1(N)CCC1N(C)C(N)=S
| false
|
CCCC1(C)CCC1C(C)C(C)C
|
C1CCC1
| 197.307
| 57.9388
| 0.045
| 2
| 2
| 28
| 55.28
|
CC1=C2C(C=C(C)C(N)=C2N)=NS1
|
Cc1cc2nsc(C)c2c(N)c1N
| false
|
CC1CC2CCC(C)C2C(C)C1C
|
c1ccc2nscc2c1
| 193.275
| 57.9188
| 2.07754
| 4
| 2
| 24
| 64.93
|
CCCC#CC(=C)C=CS(N)(=O)=O
|
C=C(C#CCCC)C=CS(N)(=O)=O
| false
|
CCCCCC(C)CCC(C)(C)C
| 199.275
| 54.0712
| 1.1483
| 2
| 1
| 26
| 60.16
|
|
CC1C2C3CC4(CNC(=S)N24)C1N3
|
CC1C2C3CC4(CNC(=S)N24)C1N3
| true
|
CC1CCC23CC4CC2C(C)C4C13
|
S=C1NCC23CC4NC2CC4N13
| 195.291
| 53.4514
| -0.3223
| 2
| 2
| 26
| 27.3
|
OC1=C2OC=NN=CC#CC1=NS2
|
Oc1c2nsc1OC=NN=CC#C2
| false
|
CC1C2CCCCCCCC1CC2
|
C1#Cc2cc(sn2)OC=NN=C1
| 193.187
| 48.2688
| 0.6067
| 6
| 1
| 16
| 67.07
|
CN1N=CC2CC3=C(SC(N)=C3)C12
|
CN1N=CC2Cc3cc(N)sc3C21
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
C1=NNC2c3sccc3CC12
| 193.275
| 54.9214
| 1.4749
| 4
| 1
| 24
| 41.62
|
C=C1C2NC2C2CC1S(=O)(=O)C2=O
|
C=C1C2NC2C2CC1S(=O)(=O)C2=O
| true
|
CC1C2CC2C2CC1C(C)(C)C2C
|
C=C1C2NC2C2CC1S(=O)(=O)C2=O
| 199.231
| 45.6735
| -0.7735
| 4
| 1
| 22
| 73.15
|
CC=CCC(CS(O)(=O)=O)ON=C
|
C=NOC(CC=CC)CS(=O)(=O)O
| false
|
CCCCC(CCC)CC(C)(C)C
| 207.251
| 50.2686
| 0.8412
| 4
| 1
| 26
| 75.96
|
|
CC1C2=C(N=CS2)C(=C)NC1=NO
|
C=C1NC(=NO)C(C)c2scnc21
| false
|
CCC1CC(C)C2CCCC2C1C
|
C=C1NC(=N)Cc2scnc21
| 195.247
| 51.9202
| 1.6082
| 4
| 2
| 22
| 57.51
|
CS(=O)(=O)C=CCOC=CCCO
|
CS(=O)(=O)C=CCOC=CCCO
| true
|
CCCCCCCCCC(C)(C)C
| 206.263
| 50.7786
| 0.4574
| 4
| 1
| 27
| 63.6
|
|
CC1=CSC(CC#N)=C1C(=O)C#N
|
Cc1csc(CC#N)c1C(=O)C#N
| false
|
CCCC1CCC(C)C1C(C)CC
|
c1ccsc1
| 190.227
| 48.3165
| 1.82888
| 4
| 0
| 19
| 64.65
|
CC1CS(=O)(=O)C#CCCOCO1
|
CC1CS(=O)(=O)C#CCCOCO1
| true
|
CC1CCCCCCCC(C)(C)C1
|
O=S1(=O)C#CCCOCOCC1
| 204.247
| 47.5458
| 0.145
| 4
| 0
| 25
| 52.6
|
OC1C2=CSN=C2CC1(C=O)C=O
|
O=CC1(C=O)Cc2nscc2C1O
| false
|
CCC1(CC)CC2CCCC2C1C
|
c1snc2c1CCC2
| 197.215
| 45.3388
| 0.1168
| 5
| 1
| 20
| 67.26
|
CCON1C=NCC2=NSC(C)=C12
|
CCON1C=NCc2nsc(C)c21
| false
|
CCCC1CCCC2CCC(C)C12
|
C1=NCc2nscc2N1
| 197.263
| 53.152
| 1.75132
| 5
| 0
| 24
| 37.72
|
CC1(CNC(=O)C1)S(=O)(=O)C=CN
|
CC1(S(=O)(=O)C=CN)CNC(=O)C1
| false
|
CCCC(C)(C)C1(C)CCC(C)C1
|
O=C1CCCN1
| 204.251
| 48.2789
| -0.8903
| 4
| 2
| 25
| 89.26
|
CC1=NC(=CS1)C1=NC(CN)=NO1
|
Cc1nc(-c2nc(CN)no2)cs1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
c1noc(-c2cscn2)n1
| 196.235
| 48.0344
| 0.96022
| 6
| 1
| 21
| 77.83
|
CC(O)C1=CCC2=C(SC=C2)C1O
|
CC(O)C1=CCc2ccsc2C1O
| false
|
CC(C)C1CCC2CCCC2C1C
|
C1=CCc2sccc2C1
| 196.271
| 52.7466
| 1.6448
| 3
| 2
| 25
| 40.46
|
O=S1(=O)C=CC2C1NN=C2C1CO1
|
O=S1(=O)C=CC2C(C3CO3)=NNC21
| false
|
CC1(C)CCC2C(C3CC3)CCC21
|
O=S1(=O)C=CC2C(C3CO3)=NNC21
| 200.219
| 45.6485
| -0.7712
| 5
| 1
| 21
| 71.06
|
NC1CC2CC2C11C=COS1(=O)=O
|
NC1CC2CC2C12C=COS2(=O)=O
| false
|
CC1CC2CC2C12CCCC2(C)C
|
O=S1(=O)OC=CC12CCC1CC12
| 201.247
| 46.0652
| -0.034
| 4
| 1
| 24
| 69.39
|
CC=C1C=CC23CN2C(=S)NC13C
|
CC=C1C=CC23CN2C(=S)NC13C
| true
|
CCC1CCC23CC2C(C)CC13C
|
C=C1C=CC23CN2C(=S)NC13
| 192.287
| 56.4727
| 1.2037
| 1
| 1
| 25
| 15.04
|
CCC1C(C)C1N1SC(=O)N=C1N
|
CCC1C(C)C1n1sc(=O)nc1N
| false
|
CCC1C(C)C1C1CC(C)CC1C
|
O=c1ncn(C2CC2)s1
| 199.279
| 52.7684
| 1.104
| 5
| 1
| 26
| 60.91
|
CCN(NC1=C(C)C(=O)SN1)C=N
|
CCN(C=N)Nc1[nH]sc(=O)c1C
| false
|
CCC(CC)CC1CCC(C)C1C
|
O=c1cc[nH]s1
| 200.267
| 54.4631
| 1.00069
| 4
| 3
| 25
| 71.98
|
CNC12C(NCS1(=O)=O)C=CC2=O
|
CNC12C(=O)C=CC1NCS2(=O)=O
| false
|
CCC12C(C)CCC1CCC2(C)C
|
O=C1C=CC2NCS(=O)(=O)C12
| 202.235
| 46.6482
| -1.6149
| 5
| 2
| 23
| 75.27
|
NCC#CC(O)C(O)C1=NSC=C1
|
NCC#CC(O)C(O)c1ccsn1
| false
|
CCCCC(C)C(C)C1CCCC1
|
c1cnsc1
| 198.247
| 49.911
| -0.5005
| 5
| 3
| 23
| 79.37
|
CC1=CC2=C(CCOC=C1)C=CS2
|
CC1=Cc2sccc2CCOC=C1
| false
|
CC1CCCCCC2CCCC2C1
|
C1=COCCc2ccsc2C=C1
| 192.283
| 56.766
| 3.2378
| 2
| 0
| 25
| 9.23
|
COC(C)C1=C2C(O)C(O)C2=NS1
|
COC(C)c1snc2c1C(O)C2O
| false
|
CCC(C)C1CCC2C(C)C(C)C12
|
c1snc2c1CC2
| 201.247
| 47.4576
| 0.9309
| 5
| 2
| 24
| 62.58
|
O=S1(=O)NCC2OCCN3CCC123
|
O=S1(=O)NCC2OCCN3CCC231
| false
|
CC1(C)CCC2CCCC3CCC231
|
O=S1(=O)NCC2OCCN3CCC231
| 204.251
| 45.5835
| -1.2798
| 4
| 1
| 25
| 58.64
|
CC1CC23CC2C2=C(N=NS2)C3=C1
|
CC1C=C2c3nnsc3C3CC23C1
| false
|
CC1CC2C3CCCC3C3CC23C1
|
C1=C2c3nnsc3C3CC23CC1
| 190.271
| 51.458
| 2.4486
| 3
| 0
| 23
| 25.78
|
CN1NC(=N)CC(CCO)NC1=S
|
CN1NC(=N)CC(CCO)NC1=S
| true
|
CCCC1CC(C)CC(C)C(C)C1
|
N=C1CCNC(=S)NN1
| 202.283
| 54.4669
| -0.57073
| 3
| 4
| 27
| 71.38
|
NCCC1=CSC(=C1)N1CCC1=O
|
NCCc1csc(N2CCC2=O)c1
| false
|
CCCC1CCC(C2CCC2C)C1
|
O=C1CCN1c1cccs1
| 196.275
| 54.0474
| 0.986
| 3
| 1
| 25
| 46.33
|
NC1COC1CCC=CNC(N)=S
|
NC(=S)NC=CCCC1OCC1N
| false
|
CC(C)CCCCCC1CCC1C
|
C1COC1
| 201.295
| 56.0105
| -0.1604
| 3
| 3
| 28
| 73.3
|
ON1C2C(CC(=N)NC1=S)C2C#C
|
C#CC1C2CC(=N)NC(=S)N(O)C12
| false
|
CCC1C2CC(C)CC(C)C(C)C12
|
N=C1CC2CC2NC(=S)N1
| 195.247
| 51.3039
| 0.18087
| 3
| 3
| 22
| 59.35
|
CCCC1=NC2=C(OC(CO)O2)S1
|
CCCc1nc2c(s1)OC(CO)O2
| false
|
CCCC1CC2CC(CC)CC2C1
|
c1nc2c(s1)OCO2
| 201.247
| 48.2388
| 1.1852
| 5
| 1
| 24
| 51.58
|
NC1CC1(N)C#CC1=NSC(=O)S1
|
NC1CC1(N)C#Cc1nsc(=O)s1
| false
|
CC1CCC(CCC2(C)CC2C)C1
|
O=c1snc(C#CC2CC2)s1
| 213.287
| 52.6498
| -0.6552
| 6
| 2
| 20
| 82
|
CC=C(CO)CN1NSC(=O)C1=O
|
CC=C(CO)Cn1[nH]sc(=O)c1=O
| false
|
CCC(CC)CC1CCC(C)C1C
|
O=c1[nH][nH]sc1=O
| 202.235
| 50.0425
| -0.4633
| 5
| 2
| 23
| 75.09
|
CC1CC2C(=C)C=CC2=CS1(=O)=O
|
C=C1C=CC2=CS(=O)(=O)C(C)CC12
| false
|
CC1CCC2CC(C)(C)C(C)CC12
|
C=C1C=CC2=CS(=O)(=O)CCC12
| 196.271
| 52.8518
| 1.8195
| 2
| 0
| 25
| 34.14
|
O=S1(=O)CC2C3C2C2(CC2)CN3C1
|
O=S1(=O)CC2C3C2C2(CC2)CN3C1
| true
|
CC1(C)CC2CC3(CC3)C3C(C1)C23
|
O=S1(=O)CC2C3C2C2(CC2)CN3C1
| 199.275
| 47.7948
| 0.0827
| 3
| 0
| 26
| 37.38
|
C=NN1C(=C)CC2=C(N=CS2)C1=N
|
C=NN1C(=C)Cc2scnc2C1=N
| false
|
CCC1C(C)CC2CCCC2C1C
|
C=C1Cc2scnc2C(=N)N1
| 192.247
| 53.1747
| 1.45587
| 4
| 1
| 21
| 52.34
|
CC1=CSC=C1OCC1NC1CO
|
Cc1cscc1OCC1NC1CO
| false
|
CCC1CC1CCC1CCCC1C
|
c1cc(OCC2CN2)cs1
| 199.275
| 52.3485
| 0.76802
| 4
| 2
| 26
| 51.4
|
CNC1=NC2=C(CON=CN2C)S1
|
CNc1nc2c(s1)CON=CN2C
| false
|
CCC1CC2CCCCC(C)C2C1
|
C1=NOCc2scnc2N1
| 198.251
| 53.3447
| 1.0945
| 6
| 1
| 23
| 49.75
|
CS(=O)(=O)N1CC2CC2C=C1C=O
|
CS(=O)(=O)N1CC2CC2C=C1C=O
| true
|
CCC1CC2CC2CC1C(C)(C)C
|
C1=CC2CC2CN1
| 201.247
| 47.2938
| -0.0195
| 3
| 0
| 24
| 54.45
|
CC(=C)N1C2=C(OCC1=O)SC=C2
|
C=C(C)N1C(=O)COc2sccc21
| false
|
CC(C)C1C(C)CCC2CCCC21
|
O=C1COc2sccc2N1
| 195.243
| 52.114
| 2.0071
| 3
| 0
| 22
| 29.54
|
CC1=C2N(OC3CCC23N)C(=N)S1
|
Cc1sc(=N)n2c1C1(N)CCC1O2
| false
|
CC1CC(C)C2C1CC1CCC12C
|
N=c1scc2n1OC1CCC21
| 197.263
| 48.3681
| 0.09609
| 5
| 2
| 24
| 64.03
|
C=CC1C(=O)C2(CO2)CNS1(=O)=O
|
C=CC1C(=O)C2(CNS1(=O)=O)CO2
| false
|
CCC1C(C)C2(CCC1(C)C)CC2
|
O=C1CS(=O)(=O)NCC12CO2
| 203.219
| 44.5975
| -1.1879
| 4
| 1
| 22
| 75.77
|
CN1OC2CC(C2)(N=C1)S(C)(=O)=O
|
CN1C=NC2(S(C)(=O)=O)CC(C2)O1
| false
|
CC1CCC2(C(C)(C)C)CC(C1)C2
|
C1=NC2CC(C2)ON1
| 204.251
| 47.9368
| -0.205
| 5
| 0
| 25
| 58.97
|
CC=C(CN)C12CC1N(O)C(=S)N2
|
CC=C(CN)C12CC1N(O)C(=S)N2
| true
|
CCC(CC)C12CC(C)C(C)C1C2
|
S=C1NC2CC2N1
| 199.279
| 53.3066
| -0.0182
| 3
| 3
| 26
| 61.52
|
OC1=CC=C(S1)C1CC=NN=CC1
|
Oc1ccc(C2CC=NN=CC2)s1
| false
|
CC1CCC(C2CCCCCC2)C1
|
C1=NN=CCC(c2cccs2)C1
| 194.259
| 54.9428
| 2.3877
| 4
| 1
| 23
| 44.95
|
OC1=CN2C(CC=O)CNC2=C1Cl
|
O=CCC1CNc2c(Cl)c(O)cn21
| false
|
CCCC1CCC2C(C)C(C)CC12
|
c1cc2n(c1)CCN2
| 200.625
| 49.3145
| 1.4027
| 4
| 2
| 22
| 54.26
|
CN(C(=S)NCC(C)=C)S(N)(=O)=O
|
C=C(C)CNC(=S)N(C)S(N)(=O)=O
| false
|
CC(C)CCC(C)C(C)C(C)(C)C
| 223.323
| 56.2849
| -0.4277
| 3
| 2
| 26
| 75.43
|
|
CCCN=C1SC=C2C(CC)CN12
|
CCCN=c1scc2n1CC2CC
| false
|
CCCCC1CCC2C(CC)CC12
|
N=c1scc2n1CC2
| 196.319
| 56.062
| 2.3675
| 3
| 0
| 29
| 17.29
|
COC1=CC2CC1(C)S(=O)(=O)CC2
|
COC1=CC2CCS(=O)(=O)C1(C)C2
| false
|
CCC1CC2CCC(C)(C)C1(C)C2
|
O=S1(=O)CCC2C=CC1C2
| 202.275
| 50.0078
| 1.1138
| 3
| 0
| 27
| 43.37
|
NC1=C(OC2=C1ON=C2)S(N)(=O)=O
|
Nc1c(S(N)(=O)=O)oc2cnoc12
| false
|
CC1C2CCCC2CC1C(C)(C)C
|
c1cc2oncc2o1
| 203.179
| 42.0606
| -0.3496
| 6
| 2
| 18
| 125.35
|
CCC(CONC(=S)N1CC1)NC
|
CCC(CONC(=S)N1CC1)NC
| true
|
CCC(CC)CCCC(C)C1CC1
|
C1CN1
| 203.311
| 56.3974
| 0.1061
| 3
| 2
| 30
| 36.3
|
CNC1=NC=CC(Cl)=C1C=CCO
|
CNc1nccc(Cl)c1C=CCO
| false
|
CCCCC1C(C)CCCC1CC
|
c1ccncc1
| 198.653
| 54.9135
| 1.7822
| 3
| 2
| 24
| 45.15
|
CC(N)C(CON=C)CS(N)(=O)=O
|
C=NOCC(CS(N)(=O)=O)C(C)N
| false
|
CCCCC(CC(C)(C)C)C(C)C
| 209.271
| 50.6146
| -1.1295
| 5
| 2
| 28
| 107.77
|
|
CCC1CN1C(=O)C=CNC(N)=S
|
CCC1CN1C(=O)C=CNC(N)=S
| true
|
CCC1CC1C(C)CCCC(C)C
|
C1CN1
| 199.279
| 54.8531
| -0.0459
| 2
| 2
| 26
| 58.13
|
CC1=NC2=C(S1)N1CC(CO)C2C1
|
Cc1nc2c(s1)N1CC(CO)C2C1
| false
|
CCC1CC2CC1C1CC(C)CC21
|
c1nc2c(s1)N1CCC2C1
| 196.275
| 52.3808
| 0.97722
| 4
| 1
| 25
| 36.36
|
CN(C)C(=S)NCC#CC1CCO1
|
CN(C)C(=S)NCC#CC1CCO1
| true
|
CC(C)C(C)CCCCC1CCC1
|
C1COC1
| 198.291
| 56.4207
| 0.2148
| 2
| 1
| 27
| 24.5
|
CCC=CS(=O)(=O)C1=CC(=N)N=C1
|
CCC=CS(=O)(=O)C1=CC(=N)N=C1
| true
|
CCCCC(C)(C)C1CCC(C)C1
|
N=C1C=CC=N1
| 198.247
| 52.6525
| 1.27047
| 3
| 1
| 23
| 70.35
|
CC1CC(=CN1)S(=O)(=O)NN=CN
|
CC1CC(S(=O)(=O)NN=CN)=CN1
| false
|
CCCCC(C)(C)C1CCC(C)C1
|
C1=CNCC1
| 204.255
| 50.0326
| -0.969
| 4
| 3
| 25
| 96.58
|
CC1=NSN=C1C1OC2CC1C=C2
|
Cc1nsnc1C1OC2C=CC1C2
| false
|
CC1CCCC1C1CC2CCC1C2
|
C1=CC2CC1OC2c1cnsn1
| 194.259
| 49.507
| 1.86252
| 4
| 0
| 23
| 35.01
|
CS(=O)(=O)C1OCC1(C#N)C1CO1
|
CS(=O)(=O)C1OCC1(C#N)C1CO1
| true
|
CCC1(C2CC2)CCC1C(C)(C)C
|
C1OCC1C1CO1
| 203.219
| 42.3698
| -0.70392
| 5
| 0
| 22
| 79.69
|
CC1=C(OCCC2CN12)S(C)(=O)=O
|
CC1=C(S(C)(=O)=O)OCCC2CN12
| false
|
CC1C2CC2CCCC1C(C)(C)C
|
C1=CN2CC2CCO1
| 203.263
| 48.6068
| 0.3245
| 4
| 0
| 26
| 46.38
|
CCCC1(CN(C1)C(=S)NO)C=C
|
C=CC1(CCC)CN(C(=S)NO)C1
| false
|
CCCC1(CC)CC(C(C)CC)C1
|
C1CNC1
| 200.307
| 56.6312
| 1.5382
| 2
| 2
| 29
| 35.5
|
CN(C1CC1)N1SC=C(C)C1=NN
|
Cc1csn(N(C)C2CC2)c1=NN
| false
|
CCC1C(C)CCC1C(C)C1CC1
|
N=c1ccsn1NC1CC1
| 198.295
| 53.9594
| 0.36262
| 5
| 1
| 27
| 46.55
|
ON(C(=S)NN=C)C(C=C)=CC=O
|
C=CC(=CC=O)N(O)C(=S)NN=C
| false
|
CCCC(C)C(C)C(CC)CCC
| 199.235
| 53.2522
| 0.4365
| 4
| 2
| 22
| 64.93
|
|
OC1=CC2=C(S1)C(C=O)C(C=C)=C2
|
C=CC1=Cc2cc(O)sc2C1C=O
| false
|
CCC1CC2CC(C)CC2C1CC
|
C1=Cc2ccsc2C1
| 192.239
| 52.9628
| 2.3192
| 3
| 1
| 21
| 37.3
|
CC(=C)C#CC(=C)C1=NSC(=O)O1
|
C=C(C)C#CC(=C)c1nsc(=O)o1
| false
|
CC(C)CCC(C)C1CCC(C)C1
|
O=c1ocns1
| 193.227
| 52.274
| 1.689
| 4
| 0
| 20
| 43.1
|
CC1CC=CC2COS(=O)(=O)C1O2
|
CC1CC=CC2COS(=O)(=O)C1O2
| true
|
CC1CCCC2CCC(C)(C)C1C2
|
O=S1(=O)OCC2C=CCCC1O2
| 204.247
| 46.4538
| 0.6537
| 4
| 0
| 25
| 52.6
|
N#CC1=CCNCC2=CN=C(O1)S2
|
N#CC1=CCNCc2cnc(s2)O1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1=COc2ncc(s2)CNC1
| 193.231
| 48.1447
| 1.03258
| 5
| 1
| 20
| 57.94
|
CC1C(C#N)C2(C)CC2(O)S1(=O)=O
|
CC1C(C#N)C2(C)CC2(O)S1(=O)=O
| true
|
CCC1C(C)C(C)(C)C2(C)CC12C
|
O=S1(=O)CCC2CC21
| 201.247
| 45.1586
| 0.04168
| 4
| 1
| 24
| 78.16
|
OC1=CC(=CS1)C(=C)C1NC1C#C
|
C#CC1NC1C(=C)c1csc(O)c1
| false
|
CCC1CC1C(C)C1CCC(C)C1
|
C=C(c1ccsc1)C1CN1
| 191.255
| 54.5625
| 1.4405
| 3
| 2
| 22
| 42.17
|
C=CC1=CC2=C(S1)C=CC1NC1C2
|
C=Cc1cc2c(s1)C=CC1NC1C2
| false
|
CCC1CC2CCC3CC3CC2C1
|
C1=CC2NC2Cc2ccsc21
| 189.283
| 57.8597
| 2.3008
| 2
| 1
| 24
| 21.94
|
OCCNC(CCO)C1=CSC=C1
|
OCCNC(CCO)c1ccsc1
| false
|
CCCCC(CCC)C1CCCC1
|
c1ccsc1
| 201.291
| 53.8513
| 0.7535
| 4
| 3
| 28
| 52.49
|
CC1(C)CC11CN=C2NC(=S)NC12
|
CC1(C)CC12CN=C1NC(=S)NC12
| false
|
CC1CC2CCC3(CC3(C)C)C2C1
|
S=C1NC2=NCC3(CC3)C2N1
| 195.291
| 55.7904
| 0.6611
| 2
| 2
| 26
| 36.42
|
CON1C(SC=C1C1(O)CC1)=NO
|
COn1c(C2(O)CC2)csc1=NO
| false
|
CCC1CCC(C2(C)CC2)C1CC
|
N=c1[nH]c(C2CC2)cs1
| 202.235
| 45.2933
| -0.1207
| 6
| 2
| 23
| 66.98
|
CNC(=S)NC1=COS(=O)(=O)CC1
|
CNC(=S)NC1=COS(=O)(=O)CC1
| true
|
CCC(C)CC1CCC(C)(C)CC1
|
O=S1(=O)CCC=CO1
| 222.291
| 52.3652
| -0.3282
| 4
| 2
| 23
| 67.43
|
CC1(C)CC(CC1O)C1=CC=CS1
|
CC1(C)CC(c2cccs2)CC1O
| false
|
CC1CC(C2CCCC2)CC1(C)C
|
c1csc(C2CCCC2)c1
| 196.315
| 56.0818
| 3.0126
| 2
| 1
| 29
| 20.23
|
CC=C1CNN2C1(CS2(=O)=O)C#C
|
C#CC12CS(=O)(=O)N1NCC2=CC
| false
|
CCC1CCC2C(C)(C)CC12CC
|
C=C1CNN2C1CS2(=O)=O
| 198.247
| 48.9495
| -0.5317
| 3
| 1
| 23
| 49.41
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.