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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NCC2C1CC1=C2C(C)=CS1
|
Cc1csc2c1C1CNC(C)C1C2
| false |
CC1CCC2C1CC1CCC(C)C12
|
c1cc2c(s1)CC1CNCC21
| 193.315 | 56.4557 | 2.30412 | 2 | 1 | 28 | 12.03 |
NCC(C=C)N(C=C)C(=S)NC=C
|
C=CNC(=S)N(C=C)C(C=C)CN
| false |
CCCC(C)C(CC)C(CC)CC
| 197.307 | 61.0061 | 0.9632 | 2 | 2 | 28 | 41.29 |
|
CC1=C(OCC2OCC2O)SN=C1
|
Cc1cnsc1OCC1OCC1O
| false |
CC1CCCC1CCC1CCC1C
|
c1cc(OCC2CCO2)sn1
| 201.247 | 48.0928 | 0.59002 | 5 | 1 | 24 | 51.58 |
NCC1CC2=C(SN=C2)C1CCO
|
NCC1Cc2cnsc2C1CCO
| false |
CCCC1C(CC)CC2CCCC21
|
c1nsc2c1CCC2
| 198.291 | 52.8062 | 0.7401 | 4 | 2 | 27 | 59.14 |
O=C1C2C(C3CN3)N2C(=O)S1(=O)=O
|
O=C1C2C(C3CN3)N2C(=O)S1(=O)=O
| true |
CC1C2C(C3CC3)C2C(C)C1(C)C
|
O=C1C2C(C3CN3)N2C(=O)S1(=O)=O
| 202.191 | 40.5285 | -1.914 | 5 | 1 | 19 | 93.23 |
CNN(CC1=NSC(C)=C1Cl)C=O
|
CNN(C=O)Cc1nsc(C)c1Cl
| false |
CCC(CC)CC1CCC(C)C1C
|
c1cnsc1
| 219.697 | 52.5277 | 1.19772 | 4 | 1 | 23 | 45.23 |
CC(C=CS(=O)(=O)COC=C)C#N
|
C=COCS(=O)(=O)C=CC(C)C#N
| false |
CCCCC(C)(C)CCC(C)CC
| 201.247 | 48.9858 | 1.19218 | 4 | 0 | 24 | 67.16 |
|
O=CC=C1N=CC2=C1C(C=O)=CS2
|
O=CC=C1N=Cc2scc(C=O)c21
| false |
CCCC1CCC2CCC(CC)C12
|
C=C1N=Cc2sccc21
| 191.211 | 51.3415 | 1.5329 | 4 | 0 | 18 | 46.5 |
C(CC1CC1)C=CCC1=CSN=C1
|
C(=CCc1cnsc1)CCC1CC1
| false |
C(CCC1CCCC1)CCC1CC1
|
C(=CCc1cnsc1)CCC1CC1
| 193.315 | 56.916 | 3.432 | 2 | 0 | 28 | 12.89 |
O=CS(=O)(=O)C1OC=NNC2CC12
|
O=CS(=O)(=O)C1OC=NNC2CC21
| false |
CCC(C)(C)C1CCCCC2CC21
|
C1=NNC2CC2CO1
| 204.207 | 44.066 | -1.1309 | 6 | 1 | 21 | 84.83 |
CC1(C)C2C1S(=O)(=O)N(N)C2=NO
|
CC1(C)C2C(=NO)N(N)S(=O)(=O)C21
| false |
CCC1C(C)C(C)(C)C2C1C2(C)C
|
N=C1NS(=O)(=O)C2CC12
| 205.239 | 45.2267 | -0.6822 | 5 | 2 | 24 | 95.99 |
OCC1=C(NC=C1Cl)C1=CC=CN1
|
OCc1c(Cl)c[nH]c1-c1ccc[nH]1
| false |
CCC1C(C)CCC1C1CCCC1
|
c1c[nH]c(-c2ccc[nH]2)c1
| 196.637 | 51.5122 | 2.1555 | 1 | 3 | 22 | 51.81 |
CC=CC(C=O)C1=CCCS1(=O)=O
|
CC=CC(C=O)C1=CCCS1(=O)=O
| true |
CCCC(CC)C1CCCC1(C)C
|
O=S1(=O)C=CCC1
| 200.259 | 50.8548 | 1.08 | 3 | 0 | 25 | 51.21 |
CN1CCC2C3OS(=O)(=O)C(C1)C23
|
CN1CCC2C3OS(=O)(=O)C(C1)C23
| true |
CC1CCC2C3CC(C)(C)C(C1)C23
|
O=S1(=O)OC2C3CCNCC1C32
| 203.263 | 46.6748 | -0.3349 | 4 | 0 | 26 | 46.61 |
CC1=C(O)C=C(S1)N(CCO)C=N
|
Cc1sc(N(C=N)CCO)cc1O
| false |
CCCC(CC)C1CC(C)C(C)C1
|
c1ccsc1
| 200.263 | 53.9363 | 1.16789 | 4 | 3 | 25 | 67.55 |
CC(C)C(CC=C(C)C)NC(N)=S
|
CC(C)=CCC(NC(N)=S)C(C)C
| false |
CC(C)CCC(CC(C)C)C(C)C
| 200.351 | 62.5951 | 2.2005 | 1 | 2 | 33 | 38.05 |
|
CC1=NOC2C1S(=O)(=O)ON=C2C
|
CC1=NOS(=O)(=O)C2C(C)=NOC12
| false |
CC1CCC(C)(C)C2C(C)CCC12
|
O=S1(=O)ON=CC2ON=CC21
| 204.207 | 44.8838 | -0.1344 | 6 | 0 | 21 | 77.32 |
C=CC1NC(=S)N2CC=CC12C=C
|
C=CC1NC(=S)N2CC=CC12C=C
| true |
CCC1CC(C)C2CCCC12CC
|
S=C1NCC2C=CCN12
| 192.287 | 58.4927 | 1.2257 | 1 | 1 | 25 | 15.27 |
CN1OC2=C(N(C=C)C=C2Cl)C1=N
|
C=Cn1cc(Cl)c2on(C)c(=N)c21
| false |
CCC1CC(C)C2CC(C)C(C)C12
|
N=c1[nH]oc2cc[nH]c12
| 197.625 | 50.4267 | 1.80617 | 4 | 1 | 21 | 46.85 |
C=CCC1=C(C=NS1)C1COC1=O
|
C=CCc1sncc1C1COC1=O
| false |
CCCC1CCCC1C1CCC1C
|
O=C1OCC1c1cnsc1
| 195.243 | 49.715 | 1.512 | 4 | 0 | 22 | 39.19 |
CC=C1CC(=C)CS(=O)(=O)C(C)=C1
|
C=C1CC(=CC)C=C(C)S(=O)(=O)C1
| false |
CCC1CC(C)CC(C)(C)C(C)C1
|
C=C1C=CS(=O)(=O)CC(=C)C1
| 198.287 | 55.0578 | 2.2112 | 2 | 0 | 27 | 34.14 |
CC1C2CC(C3OC1S3(=O)=O)C2=O
|
CC1C2CC(C2=O)C2OC1S2(=O)=O
| false |
CC1C2CC1C1CC(C2C)C1(C)C
|
O=C1C2CC1C1OC(C2)S1(=O)=O
| 202.231 | 43.3488 | -0.0615 | 4 | 0 | 23 | 60.44 |
CC1N2CC(C1=O)C1=C2SNC1=O
|
CC1C(=O)C2CN1c1s[nH]c(=O)c12
| false |
CC1CCC2C3CC(C(C)C3C)C12
|
O=C1CN2CC1c1c2s[nH]c1=O
| 196.231 | 49.4957 | 0.3112 | 4 | 1 | 21 | 53.17 |
NCCC1COS(=O)(=O)CC11CO1
|
NCCC1COS(=O)(=O)CC12CO2
| false |
CCCC1CCC(C)(C)CC12CC2
|
O=S1(=O)CC2(CCO1)CO2
| 207.251 | 45.5832 | -0.9196 | 5 | 1 | 26 | 81.92 |
CC1(C)C(CC=C)NNC(=S)N1N
|
C=CCC1NNC(=S)N(N)C1(C)C
| false |
CCCC1CCC(C)C(C)C1(C)C
|
S=C1NCCNN1
| 200.311 | 57.5768 | 0.2781 | 3 | 3 | 29 | 53.32 |
CC(O)C(C)C(N)C1=C(N)N=NS1
|
CC(O)C(C)C(N)c1snnc1N
| false |
CC(C)C(C)C(C)C1CCCC1C
|
c1csnn1
| 202.283 | 52.0946 | 0.137 | 6 | 3 | 27 | 98.05 |
CC1(OCS1(=O)=O)C=CC=CC#C
|
C#CC=CC=CC1(C)OCS1(=O)=O
| false |
CCCCCCC1(C)CCC1(C)C
|
O=S1(=O)COC1
| 198.243 | 50.3898 | 0.8507 | 3 | 0 | 23 | 43.37 |
O=CC12CC1S(=O)(=O)C1NCC=C21
|
O=CC12CC1S(=O)(=O)C1NCC=C12
| false |
CCC12CC1C(C)(C)C1CCCC12
|
O=S1(=O)C2NCC=C2C2CC21
| 199.231 | 45.6955 | -0.7719 | 4 | 1 | 22 | 63.24 |
CN=C1N2N=CC=C2OC(C)=C1Cl
|
CN=c1c(Cl)c(C)oc2ccnn12
| false |
CCC1C(C)C(C)CC2CCCC21
|
N=c1ccoc2ccnn12
| 197.625 | 48.692 | 1.41962 | 4 | 0 | 21 | 42.8 |
NC1C=NOC1C1=C(C=NS1)C#C
|
C#Cc1cnsc1C1ON=CC1N
| false |
CCC1CCCC1C1CCCC1C
|
C1=NOC(c2ccns2)C1
| 193.231 | 50.3424 | 0.5088 | 5 | 1 | 20 | 60.5 |
CNN=CNCC1=CN=C(S1)C=C
|
C=Cc1ncc(CNC=NNC)s1
| false |
CCCCCCC1CCC(CC)C1
|
c1cscn1
| 196.279 | 56.5964 | 1.0384 | 4 | 2 | 25 | 49.31 |
CCC(O)C(O)=C(O)C1=CSC=C1
|
CCC(O)C(O)=C(O)c1ccsc1
| false |
CCC(C)C(C)C(C)C1CCCC1
|
c1ccsc1
| 200.259 | 52.7944 | 2.3036 | 4 | 3 | 25 | 60.69 |
OC1(CC1ON=C)C1=C(Cl)C=CN1
|
C=NOC1CC1(O)c1[nH]ccc1Cl
| false |
CCCC1CC1(C)C1CCCC1C
|
c1c[nH]c(C2CC2)c1
| 200.625 | 48.7385 | 1.2602 | 3 | 2 | 22 | 57.61 |
CC1=CC(OCCC1)S(=O)(=O)NN
|
CC1=CC(S(=O)(=O)NN)OCCC1
| false |
CCC(C)(C)C1CCCCC(C)C1
|
C1=CCOCCC1
| 206.267 | 48.9739 | -0.1377 | 4 | 2 | 27 | 81.42 |
CNCC1OC1CCC1=CSC=C1
|
CNCC1OC1CCc1ccsc1
| false |
CCCC1CC1CCC1CCCC1
|
c1cc(CCC2CO2)cs1
| 197.303 | 55.2277 | 1.6675 | 3 | 1 | 28 | 24.56 |
NC1=CC(=O)C(=C)C2NC2S1(=O)=O
|
C=C1C(=O)C=C(N)S(=O)(=O)C2NC12
| false |
CC1CC(C)C(C)(C)C2CC2C1C
|
C=C1C(=O)C=CS(=O)(=O)C2NC12
| 200.219 | 46.0489 | -1.3619 | 5 | 2 | 21 | 99.17 |
CC1CN2N(O1)C(=O)C=C(Cl)C2=N
|
CC1Cn2c(=N)c(Cl)cc(=O)n2O1
| false |
CC1CC2C(C)CC(C)C(C)C2C1
|
N=c1ccc(=O)n2n1CCO2
| 201.613 | 45.5987 | -0.38663 | 5 | 1 | 21 | 60.01 |
NCC12CC(N1)C1=C(C=CS1)C2O
|
NCC12CC(N1)c1sccc1C2O
| false |
CCC12CC(C1)C1CCCC1C2C
|
c1cc2c(s1)C1CC(C2)N1
| 196.275 | 51.5579 | 0.527 | 4 | 3 | 25 | 58.28 |
O=S1(=O)C2OC1(CC#C)C1NCC21
|
C#CCC12OC(C3CNC31)S2(=O)=O
| false |
CCCC12CC(C3CCC31)C2(C)C
|
O=S1(=O)C2OC1C1NCC12
| 199.231 | 45.2545 | -0.9213 | 4 | 1 | 22 | 55.4 |
CCC#CC1=C(C)SN(C=C)C1=O
|
C=Cn1sc(C)c(C#CCC)c1=O
| false |
CCCCC1C(C)CC(CC)C1C
|
O=c1ccs[nH]1
| 193.271 | 56.872 | 2.08022 | 3 | 0 | 24 | 22 |
ClC1=COC2=NOC3CC(C3)C2=C1
|
ClC1=COC2=NOC3CC(C3)C2=C1
| true |
CC1CCC2CCC3CC(C3)C2C1
|
C1=COC2=NOC3CC(C3)C2=C1
| 197.621 | 48.136 | 2.1455 | 3 | 0 | 21 | 30.82 |
CC1OCC2OCC1N(N)S2(=O)=O
|
CC1OCC2OCC1N(N)S2(=O)=O
| true |
CC1CCC2CCC1C(C)C2(C)C
|
O=S1(=O)NC2COCC1OC2
| 208.239 | 43.8882 | -1.3645 | 5 | 1 | 25 | 81.86 |
CC12C=CS(=O)(=O)OC1C(N)C2N
|
CC12C=CS(=O)(=O)OC1C(N)C2N
| true |
CC1C(C)C2(C)CCC(C)(C)CC12
|
O=S1(=O)C=CC2CCC2O1
| 204.251 | 46.9906 | -1.0968 | 5 | 2 | 25 | 95.41 |
CCN(C)CCC(=C)C1=CN=NS1
|
C=C(CCN(C)CC)c1cnns1
| false |
CCC(C)CCC(C)C1CCCC1
|
c1csnn1
| 197.307 | 56.731 | 1.8931 | 4 | 0 | 28 | 29.02 |
O=CC1=C(C=C(CC2CC2)S1)C#N
|
N#Cc1cc(CC2CC2)sc1C=O
| false |
CCC1CC(CC2CC2)CC1CC
|
c1csc(CC2CC2)c1
| 191.255 | 50.8495 | 2.38478 | 3 | 0 | 22 | 40.86 |
OCC1CN2C(=O)SC(C#N)=C2C1
|
N#Cc1sc(=O)n2c1CC(CO)C2
| false |
CCC1CC2C(C)CC(CC)C2C1
|
O=c1scc2n1CCC2
| 196.231 | 47.5738 | -0.05392 | 5 | 1 | 21 | 66.02 |
CC1NC2C3OC(C13)C1=CSN=C21
|
CC1NC2c3nscc3C3OC2C13
| false |
CC1CC2C3CCCC3C3CC2C13
|
c1snc2c1C1OC3C2NCC13
| 194.259 | 48.5567 | 1.2456 | 4 | 1 | 23 | 34.15 |
CC12CC3OC(C1=NO)S(=O)(=O)C23
|
CC12CC3OC(C1=NO)S(=O)(=O)C32
| false |
CCC1C2CC3CC1(C)C3C2(C)C
|
N=C1C2CC3OC1S(=O)(=O)C32
| 203.219 | 43.3143 | -0.2515 | 5 | 1 | 22 | 75.96 |
CC(CC(C)S(N)(=O)=O)NC(N)=N
|
CC(CC(C)S(N)(=O)=O)NC(=N)N
| false |
CC(C)CC(C)CC(C)C(C)(C)C
| 208.287 | 51.698 | -1.07493 | 3 | 4 | 29 | 122.06 |
|
CCCC1(C)N(N)C(=S)NC=C1C
|
CCCC1(C)C(C)=CNC(=S)N1N
| false |
CCCC1(C)C(C)CCC(C)C1C
|
S=C1NC=CCN1
| 199.323 | 58.8301 | 1.5128 | 2 | 2 | 30 | 41.29 |
NC(CCO)C1COC2=CSN=C12
|
NC(CCO)C1COc2csnc21
| false |
CCCC(C)C1CCC2CCCC21
|
c1snc2c1OCC2
| 200.263 | 50.0282 | 0.3288 | 5 | 2 | 25 | 68.37 |
CCC1(O)CN(C1)N=C1OC=NS1
|
CCC1(O)CN(N=c2ocns2)C1
| false |
CCC1(C)CC(CC2CCCC2)C1
|
c1nsc(=NN2CCC2)o1
| 201.251 | 46.7568 | 0.0085 | 6 | 1 | 24 | 61.86 |
CN(C)C(CO)C=CC1=NSC=C1
|
CN(C)C(C=Cc1ccsn1)CO
| false |
CCC(CCC1CCCC1)C(C)C
|
c1cnsc1
| 198.291 | 55.7088 | 1.0788 | 4 | 1 | 27 | 36.36 |
C#CC1=CC2=C(O1)C1=C(N2)SC=N1
|
C#Cc1cc2[nH]c3scnc3c2o1
| false |
CCC1CC2CC3CCCC3C2C1
|
c1cc2[nH]c3scnc3c2o1
| 188.211 | 51.6777 | 2.3519 | 3 | 1 | 17 | 41.82 |
O=CNOC1CC2CS(=O)(=O)CC12
|
O=CNOC1CC2CS(=O)(=O)CC21
| false |
CCCCC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2CCC2C1
| 205.235 | 44.3235 | -0.9029 | 4 | 1 | 24 | 72.47 |
CC1C(N)C(CN)S(=O)(=O)N1C=N
|
CC1C(N)C(CN)S(=O)(=O)N1C=N
| true |
CCC1C(C)C(C)C(CC)C1(C)C
|
O=S1(=O)CCCN1
| 206.271 | 49.8223 | -1.71803 | 5 | 3 | 27 | 113.27 |
O=C1CS(=O)(=O)N2CC2(CN1)C#N
|
N#CC12CNC(=O)CS(=O)(=O)N1C2
| false |
CCC12CCC(C)CC(C)(C)C1C2
|
O=C1CS(=O)(=O)N2CC2CN1
| 201.207 | 41.8465 | -1.97602 | 4 | 1 | 20 | 90.04 |
CCC1(N)CC2=C(OC1=C)SC=C2
|
C=C1Oc2sccc2CC1(N)CC
| false |
CCC1(C)CC2CCCC2CC1C
|
C=C1CCc2ccsc2O1
| 195.287 | 55.0004 | 2.3042 | 3 | 1 | 26 | 35.25 |
CC(C=C)C(N)CC(=C)NC(N)=S
|
C=CC(C)C(N)CC(=C)NC(N)=S
| false |
CCC(C)C(C)CC(C)CC(C)C
| 199.323 | 61.0145 | 0.8728 | 2 | 3 | 30 | 64.07 |
|
COCC(C)(C)C1OC1S(C)(=O)=O
|
COCC(C)(C)C1OC1S(C)(=O)=O
| true |
CCCC(C)(C)C1CC1C(C)(C)C
|
C1CO1
| 208.279 | 49.1618 | 0.4285 | 4 | 0 | 29 | 55.9 |
NCC(=O)OC1=C(CC=C)C=CS1
|
C=CCc1ccsc1OC(=O)CN
| false |
CCCC1CCCC1CC(C)CC
|
c1ccsc1
| 197.259 | 52.9094 | 1.3407 | 4 | 1 | 24 | 52.32 |
CC=C(C1COCO1)S(=O)(=O)C#N
|
CC=C(C1COCO1)S(=O)(=O)C#N
| true |
CCC(C1CCCC1)C(C)(C)CC
|
C1COCO1
| 203.219 | 43.9818 | 0.15898 | 5 | 0 | 22 | 76.39 |
OC1C2C3CC(=O)C(CN23)S1(=O)=O
|
O=C1CC2C3C(O)S(=O)(=O)C1CN23
| false |
CC1CC2C3CC1C(C)(C)C(C)C23
|
O=C1CC2C3CS(=O)(=O)C1CN23
| 203.219 | 42.6206 | -1.8726 | 5 | 1 | 22 | 74.45 |
O=CCNC1=NC(CNC=O)=CS1
|
O=CCNc1nc(CNC=O)cs1
| false |
CCCCC1CCC(CCCC)C1
|
c1cscn1
| 199.235 | 49.5714 | -0.0001 | 5 | 2 | 22 | 71.09 |
CCCNC(C1CN1)S(=O)(=O)CC
|
CCCNC(C1CN1)S(=O)(=O)CC
| true |
CCCCC(C1CC1)C(C)(C)CC
|
C1CN1
| 206.311 | 53.3332 | -0.2814 | 4 | 2 | 31 | 68.11 |
CC1CN(C1)C(C(C)=C)S(N)(=O)=O
|
C=C(C)C(N1CC(C)C1)S(N)(=O)=O
| false |
CC1CC(C(C(C)C)C(C)(C)C)C1
|
C1CNC1
| 204.295 | 52.4462 | 0.1288 | 3 | 1 | 29 | 63.4 |
CC1=CSC2=C1C(COC2=C)=CO
|
C=C1OCC(=CO)c2c(C)csc21
| false |
CCC1CCC(C)C2CCC(C)C12
|
C=C1COC(=C)c2sccc21
| 194.255 | 54.6478 | 2.95632 | 3 | 1 | 23 | 29.46 |
ClC1=C(ON=C1)C12CC3C(C1)C3N2
|
Clc1cnoc1C12CC3C(C1)C3N2
| false |
CC1CCCC1C12CC3C(C1)C3C2
|
c1cc(C23CC4C(C2)C4N3)on1
| 196.637 | 46.3287 | 1.5349 | 3 | 1 | 22 | 38.06 |
O=S1(=O)OC2=C1NOC2=NC1CC1
|
O=S1(=O)Oc2c1[nH]oc2=NC1CC1
| false |
CC1(C)CC2C(CC3CC3)CCC21
|
O=S1(=O)Oc2c1[nH]oc2=NC1CC1
| 202.191 | 39.4575 | -0.2481 | 5 | 1 | 19 | 84.66 |
COCCOC1=NS(=O)(=O)C=C1C
|
COCCOC1=NS(=O)(=O)C=C1C
| true |
CCCCCC1CC(C)(C)CC1C
|
O=S1(=O)C=CC=N1
| 205.235 | 47.9398 | 0.2951 | 4 | 0 | 24 | 64.96 |
C1CC2=CC(=CS2)C=CC#CCN1
|
C1#CCNCCc2cc(cs2)C=C1
| false |
C1CCCCC2CCC(CCC1)C2
|
C1#CCNCCc2cc(cs2)C=C1
| 189.283 | 57.7027 | 1.9104 | 2 | 1 | 24 | 12.03 |
OC1C2C(=O)CS(=O)(=O)NC12C=C
|
C=CC12NS(=O)(=O)CC(=O)C1C2O
| false |
CCC12CC(C)(C)CC(C)C1C2C
|
O=C1CS(=O)(=O)NC2CC12
| 203.219 | 44.3543 | -1.596 | 4 | 2 | 22 | 83.47 |
NCC1(CNS1(=O)=O)C(=C)OC=O
|
C=C(OC=O)C1(CN)CNS1(=O)=O
| false |
CCCC(C)C1(CC)CCC1(C)C
|
O=S1(=O)CCN1
| 206.223 | 44.9969 | -1.6964 | 5 | 2 | 23 | 98.49 |
CC1C2CCCCON2C(=S)N1N
|
CC1C2CCCCON2C(=S)N1N
| true |
CC1C(C)C2CCCCCC2C1C
|
S=C1NCC2CCCCON12
| 201.295 | 53.5164 | 0.6352 | 3 | 1 | 28 | 41.73 |
CCC1=C(OC(C)C)C(C)=C(C)S1
|
CCc1sc(C)c(C)c1OC(C)C
| false |
CCC1CC(C)C(C)C1CC(C)C
|
c1ccsc1
| 198.331 | 58.935 | 3.71454 | 2 | 0 | 31 | 9.23 |
CC1(CNS(N)(=O)=O)CNN=CC1
|
CC1(CNS(N)(=O)=O)CC=NNC1
| false |
CC(C)(C)CCC1(C)CCCCC1
|
C1=NNCCC1
| 206.271 | 50.3286 | -1.2351 | 4 | 3 | 27 | 96.58 |
CC1OCC2NC2C1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1C(C)OCC2NC21
| false |
CCC(C)(C)C1C(C)CCC2CC21
|
C1CC2NC2CO1
| 201.247 | 47.6665 | -0.8804 | 4 | 1 | 24 | 65.31 |
O=CCC=C1OC2=C(C=NS2)C=C1
|
O=CCC=C1C=Cc2cnsc2O1
| false |
CCCCC1CCC2CCCC2C1
|
C=C1C=Cc2cnsc2O1
| 193.227 | 50.54 | 2.0216 | 4 | 0 | 20 | 39.19 |
COC1=C(CN(C)C=NO)C=NS1
|
COc1sncc1CN(C)C=NO
| false |
CCCC(C)CC1CCCC1CC
|
c1cnsc1
| 201.251 | 50.4115 | 1.001 | 5 | 1 | 24 | 57.95 |
COC1COC(CO)S(=O)(=O)C=C1
|
COC1C=CS(=O)(=O)C(CO)OC1
| false |
CCC1CCC(CC)C(C)(C)CC1
|
O=S1(=O)C=CCCOC1
| 208.235 | 45.6826 | -0.7215 | 5 | 1 | 25 | 72.83 |
CCC1(CNC(=S)N1)C1NC1CN
|
CCC1(C2NC2CN)CNC(=S)N1
| false |
CCC1CC1C1(CC)CCC(C)C1
|
S=C1NCC(C2CN2)N1
| 200.311 | 56.5245 | -1.088 | 3 | 4 | 29 | 72.02 |
NCC1ONC2=C(SC(N)=C2)C1=C
|
C=C1c2sc(N)cc2NOC1CN
| false |
CCC1CCC2CC(C)CC2C1C
|
C=C1CONc2ccsc21
| 197.263 | 55.3155 | 1.0279 | 5 | 3 | 24 | 73.3 |
CN(C=CC1CNS1(=O)=O)C(C)=O
|
CC(=O)N(C)C=CC1CNS1(=O)=O
| false |
CC(C)C(C)CCC1CCC1(C)C
|
O=S1(=O)CCN1
| 204.251 | 48.2945 | -0.72 | 3 | 1 | 25 | 66.48 |
O=C1NCC1(C#N)S(=O)(=O)C1CN1
|
N#CC1(S(=O)(=O)C2CN2)CNC1=O
| false |
CCC1(C(C)(C)C2CC2)CCC1C
|
O=C1NCC1S(=O)(=O)C1CN1
| 201.207 | 42.0642 | -2.27732 | 5 | 2 | 20 | 108.97 |
CNCC(=COC)S(=O)(=O)N(C)N
|
CNCC(=COC)S(=O)(=O)N(C)N
| true |
CCCC(CCC)C(C)(C)C(C)C
| 209.271 | 49.8889 | -1.1711 | 5 | 2 | 28 | 84.66 |
|
NC1=C2OC3ONC(=O)C3C2=CS1
|
Nc1scc2c1OC1ONC(=O)C21
| false |
CC1CCC2C1CC1CCC(C)C12
|
O=C1NOC2Oc3cscc3C12
| 198.203 | 45.1161 | 0.1938 | 5 | 2 | 19 | 73.58 |
CC1(C(N)C1N)N1C(=O)SC=C1O
|
CC1(n2c(O)csc2=O)C(N)C1N
| false |
CC1CCC(C)C1C1(C)C(C)C1C
|
O=c1sccn1C1CC1
| 201.251 | 49.8426 | -1.0012 | 6 | 3 | 24 | 94.27 |
NC1COC(C1)C1=C(Cl)C(Cl)=CN1
|
NC1COC(c2[nH]cc(Cl)c2Cl)C1
| false |
CC1CCC(C2CCC(C)C2C)C1
|
c1c[nH]c(C2CCCO2)c1
| 221.087 | 52.0981 | 2.1102 | 2 | 2 | 23 | 51.04 |
C=C1C=CCC2CN2S(=O)(=O)C#C1
|
C=C1C#CS(=O)(=O)N2CC2CC=C1
| false |
CC1CCCC2CC2C(C)(C)CC1
|
C=C1C#CS(=O)(=O)N2CC2CC=C1
| 195.243 | 50.0868 | 0.4774 | 2 | 0 | 22 | 37.15 |
CC1OC(C=C)=CC1C1=NSN=N1
|
C=CC1=CC(c2nnsn2)C(C)O1
| false |
CCC1CC(C)C(C2CCCC2)C1
|
C1=CC(c2nnsn2)CO1
| 195.247 | 49.272 | 1.5053 | 5 | 0 | 22 | 47.9 |
CN=C1N=C(N)C2C1C2S(N)(=O)=O
|
CN=C1N=C(N)C2C1C2S(N)(=O)=O
| true |
CCC1CC(C)C2C1C2C(C)(C)C
|
N=C1N=CC2CC12
| 202.239 | 48.8566 | -1.7114 | 4 | 2 | 23 | 110.9 |
CNCC1OCS(=O)(=O)CC1=NO
|
CNCC1OCS(=O)(=O)CC1=NO
| true |
CCCC1CCC(C)(C)CC1CC
|
N=C1COCS(=O)(=O)C1
| 208.239 | 46.675 | -1.1929 | 6 | 2 | 25 | 87.99 |
CCC=NN1SN=C2C=CCN=C12
|
CCC=NN1SN=C2C=CCN=C21
| false |
CCCCC1CCC2CCCCC12
|
C1=CC2=NSNC2=NC1
| 194.263 | 57.09 | 1.6703 | 5 | 0 | 23 | 40.32 |
C=C1OS(=O)(=O)C2=C1OCC(=N)N2
|
C=C1OS(=O)(=O)C2=C1OCC(=N)N2
| true |
CC1CCC2C(C)CC(C)(C)C2C1
|
C=C1OS(=O)(=O)C2=C1OCC(=N)N2
| 202.191 | 42.9852 | -0.37373 | 5 | 2 | 19 | 88.48 |
CC1=CS(=O)(=O)OC1C1(CO)CO1
|
CC1=CS(=O)(=O)OC1C1(CO)CO1
| true |
CCC1(C2CC(C)(C)CC2C)CC1
|
O=S1(=O)C=CC(C2CO2)O1
| 206.219 | 43.3186 | -0.6199 | 5 | 1 | 23 | 76.13 |
O=CC1=C2OC=CCC#CC(S2)=C1
|
O=Cc1cc2sc1OC=CCC#C2
| false |
CCC1CC2CCCCCCC1C2
|
C1#Cc2ccc(s2)OC=CC1
| 190.223 | 50.9695 | 2.2083 | 3 | 0 | 19 | 26.3 |
OC1=C(CC=CC2CCN2)SN=C1
|
Oc1cnsc1CC=CC1CCN1
| false |
CC1CCCC1CCCC1CCC1
|
C(=CC1CCN1)Cc1ccns1
| 196.275 | 53.0305 | 1.3093 | 4 | 2 | 25 | 45.15 |
CC1OC2CN3C(=O)SC=C3C12O
|
CC1OC2Cn3c(csc3=O)C12O
| false |
CC1CCC2C1CC1CC(C)C12C
|
O=c1scc2n1CC1OCC21
| 199.231 | 46.8108 | -0.1017 | 5 | 1 | 22 | 51.46 |
OC12CNC(CC1N1CC1)S2(=O)=O
|
O=S1(=O)C2CC(N3CC3)C1(O)CN2
| false |
CC1(C)C2CCC1(C)C(C1CC1)C2
|
O=S1(=O)C2CC(N3CC3)C1CN2
| 204.251 | 45.6383 | -1.893 | 5 | 2 | 25 | 69.41 |
CC1=CC2=C(S1)C=CCC=CC#C2
|
Cc1cc2c(s1)C=CCC=CC#C2
| false |
CC1CC2CCCCCCCC2C1
|
C1#Cc2ccsc2C=CCC=C1
| 186.279 | 58.725 | 3.38112 | 1 | 0 | 23 | 0 |
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