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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C23CCC(CC2CS1(=O)=O)N3
|
O=S1(=O)CC2CC3CCC2(N3)C1O
| false |
CC1C(C)(C)CC2CC3CCC21C3
|
O=S1(=O)CC2CC3CCC2(C1)N3
| 203.263 | 46.7893 | -0.7561 | 4 | 2 | 26 | 66.4 |
CCS(=O)(=O)NN=CC=C(C)NC
|
CCS(=O)(=O)NN=CC=C(C)NC
| true |
CCC(C)CCCCC(C)(C)CC
| 205.283 | 53.9052 | 0.0347 | 4 | 2 | 28 | 70.56 |
|
CC12NC(=O)OC3C1NC3S2(=O)=O
|
CC12NC(=O)OC3C1NC3S2(=O)=O
| true |
CC1CC2C3CC2C(C)(C1)C3(C)C
|
O=C1NC2C3NC(C3O1)S2(=O)=O
| 204.207 | 41.4412 | -1.4627 | 5 | 2 | 21 | 84.5 |
CNN1C(SC(C#C)=C1O)=NOC
|
C#Cc1sc(=NOC)n(NC)c1O
| false |
CCCC1CC(CC)C(C)C1CC
|
N=c1[nH]ccs1
| 199.235 | 49.7655 | -0.1281 | 6 | 2 | 22 | 58.78 |
NC1=CS(=O)(=O)C2COC3CC23C1
|
NC1=CS(=O)(=O)C2COC3CC32C1
| false |
CC1CC(C)(C)C2CCC3CC32C1
|
O=S1(=O)C=CCC23CC2OCC31
| 201.247 | 46.3852 | -0.2375 | 4 | 1 | 24 | 69.39 |
C=CS(=O)(=O)C1(COC1)OCC#N
|
C=CS(=O)(=O)C1(OCC#N)COC1
| false |
CCCCC1(C(C)(C)CC)CCC1
|
C1COC1
| 203.219 | 44.2318 | -0.18862 | 5 | 0 | 22 | 76.39 |
NC(=S)N1CCN(CCC1=O)N=C
|
C=NN1CCC(=O)N(C(N)=S)CC1
| false |
CCC1CCC(C)C(C(C)C)CC1
|
O=C1CCNCCN1
| 200.267 | 54.2374 | -0.6201 | 4 | 1 | 25 | 61.93 |
CC(=C)C=C(C)NS(=O)(=O)C=NO
|
C=C(C)C=C(C)NS(=O)(=O)C=NO
| false |
CCCC(C)(C)CC(C)CC(C)C
| 204.251 | 50.905 | 0.8032 | 4 | 2 | 25 | 78.76 |
|
OCC1=C(O)SC(=C1)N=CN1CC1
|
OCc1cc(N=CN2CC2)sc1O
| false |
CCC1CC(CCC2CC2)CC1C
|
C(=Nc1cccs1)N1CC1
| 198.247 | 51.6316 | 0.9214 | 4 | 2 | 23 | 55.83 |
C#CC1C#CCNN=C2SC=C1S2
|
C#CC1C#CCNN=C2SC=C1S2
| true |
CCC1CCCCCC2CCC1C2
|
C1#CCC2=CSC(=NNC1)S2
| 206.295 | 58.8017 | 1.4348 | 4 | 1 | 19 | 24.39 |
CC=C1CC=CCOC2=NSC=C12
|
CC=C1CC=CCOc2nscc21
| false |
CCC1CCCCCC2CCCC12
|
C=C1CC=CCOc2nscc21
| 193.271 | 55.017 | 2.8851 | 3 | 0 | 24 | 22.12 |
CC12CC(OC1S(=O)(=O)O2)C1CN1
|
CC12CC(C3CN3)OC1S(=O)(=O)O2
| false |
CC1(C)CC2(C)CC(C3CC3)CC12
|
O=S1(=O)OC2CC(C3CN3)OC21
| 205.235 | 43.4785 | -0.8081 | 5 | 1 | 24 | 74.54 |
COC1=C2C=CSN2C(C#C)=C1O
|
C#Cc1c(O)c(OC)c2ccsn12
| false |
CCC1C(C)C(CC)C2CCCC12
|
c1cc2ccsn2c1
| 193.227 | 51.4258 | 1.6963 | 4 | 1 | 20 | 33.87 |
CNN1CC2CC(OS1(=O)=O)C2C
|
CNN1CC2CC(OS1(=O)=O)C2C
| true |
CCC1CC2CC(CC1(C)C)C2C
|
O=S1(=O)NCC2CC(C2)O1
| 206.267 | 46.8295 | -0.2776 | 4 | 1 | 27 | 58.64 |
S=C1NOCC2CC3CCC3NN12
|
S=C1NOCC2CC3CCC3NN12
| true |
CC1CCCC2CC3CCC3CC12
|
S=C1NOCC2CC3CCC3NN12
| 199.279 | 51.5774 | 0.1636 | 3 | 2 | 26 | 36.53 |
NCCN(C=N)C1=CC=NC=C1Cl
|
N=CN(CCN)c1ccncc1Cl
| false |
CCCC(CC)C1CCCCC1C
|
c1ccncc1
| 198.657 | 54.4311 | 1.10717 | 3 | 2 | 24 | 66 |
O=CN(CC1CCC1)C1=CN=NS1
|
O=CN(CC1CCC1)c1cnns1
| false |
CCC(CC1CCC1)C1CCCC1
|
c1nnsc1NCC1CCC1
| 197.263 | 50.66 | 1.301 | 4 | 0 | 24 | 46.09 |
CCCC(C=C)N(C)C1=CSN=N1
|
C=CC(CCC)N(C)c1csnn1
| false |
CCCC(CC)C(C)C1CCCC1
|
c1csnn1
| 197.307 | 57.205 | 2.329 | 4 | 0 | 28 | 29.02 |
CN1SC(N)=C(N2CC=CC2)C1=O
|
Cn1sc(N)c(N2CC=CC2)c1=O
| false |
CC1CC(C)C(C2CCCC2)C1C
|
O=c1[nH]scc1N1CC=CC1
| 197.263 | 55.3254 | 0.4052 | 5 | 1 | 24 | 51.26 |
CC(N1CCC1)C1=NC(O)=C(C)S1
|
Cc1sc(C(C)N2CCC2)nc1O
| false |
CC1CC(C(C)C2CCC2)CC1C
|
c1csc(CN2CCC2)n1
| 198.291 | 53.1208 | 1.92382 | 4 | 1 | 27 | 36.36 |
CC1(CCO1)C(=O)C1=NNSC1=O
|
CC1(C(=O)c2n[nH]sc2=O)CCO1
| false |
CC1CCCC1C(C)C1(C)CCC1
|
O=C(c1n[nH]sc1=O)C1CCO1
| 200.219 | 46.0392 | 0.1931 | 5 | 1 | 21 | 72.05 |
NCCCC12CN1C(=N)NS2(=O)=O
|
N=C1NS(=O)(=O)C2(CCCN)CN12
| false |
CCCCC12CC1C(C)CC2(C)C
|
N=C1NS(=O)(=O)C2CN12
| 204.255 | 47.5076 | -1.39503 | 4 | 3 | 25 | 99.05 |
CN=C1N(NC(N)=S)C=CC11CC1
|
CN=C1N(NC(N)=S)C=CC12CC2
| false |
CCC1C(CC(C)C)CCC12CC2
|
N=C1NC=CC12CC2
| 196.279 | 55.9261 | 0.3724 | 2 | 2 | 25 | 53.65 |
CC(NC1C(N)C1C=C)S(O)(=O)=O
|
C=CC1C(N)C1NC(C)S(=O)(=O)O
| false |
CCC1C(C)C1CC(C)C(C)(C)C
|
C1CC1
| 206.267 | 49.5967 | -0.6785 | 4 | 3 | 27 | 92.42 |
CC=C1C2(C)C3OCC(C23)S1(=O)=O
|
CC=C1C2(C)C3OCC(C32)S1(=O)=O
| false |
CCC1C(C)(C)C2CCC3C2C31C
|
C=C1C2C3OCC(C32)S1(=O)=O
| 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
OC=C1CNNC2=C(SC=C12)C=C
|
C=Cc1scc2c1NNCC2=CO
| false |
CCC1CCC2C(CC)CCCC12
|
C=C1CNNc2cscc21
| 194.259 | 56.6412 | 2.2201 | 4 | 3 | 23 | 44.29 |
CCC1=NN=CCC2=CC=C(C1)S2
|
CCC1=NN=CCc2ccc(s2)C1
| false |
CCC1CCCCC2CCC(C1)C2
|
C1=NN=CCc2ccc(s2)C1
| 192.287 | 57.945 | 2.6835 | 3 | 0 | 25 | 24.72 |
C=CC1=CC=C(NC2=NNC=C2)S1
|
C=Cc1ccc(Nc2cc[nH]n2)s1
| false |
CCC1CCC(CC2CCCC2)C1
|
c1csc(Nc2cc[nH]n2)c1
| 191.259 | 56.2804 | 2.8578 | 3 | 2 | 22 | 40.71 |
O1C2=NC=CN2C=CC2=CSN=C12
|
C1=Cn2ccnc2Oc2nscc21
| false |
C1CC2CCC3CCCC3CC2C1
|
C1=Cn2ccnc2Oc2nscc21
| 191.215 | 49.639 | 2.0732 | 5 | 0 | 18 | 39.94 |
CC1(C=CCNC(=S)NC=N1)C#C
|
C#CC1(C)C=CCNC(=S)NC=N1
| false |
CCC1(C)CCCCC(C)CCC1
|
S=C1NC=NCC=CCN1
| 193.275 | 58.6064 | 0.4405 | 2 | 2 | 24 | 36.42 |
CCC(N)C(C)CC=CS(O)(=O)=O
|
CCC(N)C(C)CC=CS(=O)(=O)O
| false |
CCC(C)C(C)CCCC(C)(C)C
| 207.295 | 52.736 | 1.1514 | 3 | 2 | 30 | 80.39 |
|
CC(C)(CCN)CN1SN=CC1=O
|
CC(C)(CCN)Cn1sncc1=O
| false |
CCCC(C)(C)CC1CCCC1C
|
O=c1cns[nH]1
| 201.295 | 53.8264 | 0.6798 | 5 | 1 | 28 | 60.91 |
CC1=C(C(O)=O)C2=C(OC(N)=N2)S1
|
Cc1sc2oc(N)nc2c1C(=O)O
| false |
CC1CC2CC(C)C(C(C)C)C2C1
|
c1nc2ccsc2o1
| 198.203 | 47.9947 | 1.47812 | 5 | 2 | 19 | 89.35 |
OC12CCC(C1)C(CS2(=O)=O)C=C
|
C=CC1CS(=O)(=O)C2(O)CCC1C2
| false |
CCC1CC(C)(C)C2(C)CCC1C2
|
O=S1(=O)CCC2CCC1C2
| 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
CC1C2OC(CC3=C2SC=N3)C1=O
|
CC1C(=O)C2Cc3ncsc3C1O2
| false |
CC1C2CC3CCCC3C(C2)C1C
|
O=C1CC2OC1Cc1ncsc12
| 195.243 | 47.603 | 1.3443 | 4 | 0 | 22 | 39.19 |
CC1(N)CCC1C1=C(N)NSC1=O
|
CC1(N)CCC1c1c(N)[nH]sc1=O
| false |
CC1CCC(C)C1C1CCC1(C)C
|
O=c1s[nH]cc1C1CCC1
| 199.279 | 53.9195 | 0.6134 | 4 | 3 | 26 | 84.9 |
C=CC1OCOC2=C1N=CS2(=O)=O
|
C=CC1OCOC2=C1N=CS2(=O)=O
| true |
CCC1CCCC2C1CCC2(C)C
|
O=S1(=O)C=NC2=C1OCOC2
| 201.203 | 45.4598 | 0.1711 | 5 | 0 | 20 | 64.96 |
NC(=O)NC1=C2CC(=O)C2=C(N)S1
|
NC(=O)Nc1sc(N)c2c1CC2=O
| false |
CC(C)CC1CC(C)C2C(C)CC12
|
O=C1Cc2cscc21
| 197.219 | 49.972 | 0.5597 | 4 | 3 | 20 | 98.21 |
OCC1NCC2=C(OC(=O)S2)C1=C
|
C=C1c2oc(=O)sc2CNC1CO
| false |
CCC1CCC2CC(C)CC2C1C
|
C=C1CNCc2sc(=O)oc21
| 199.231 | 49.6025 | 0.1786 | 5 | 2 | 22 | 62.47 |
OS(=O)(=O)C1NCC=C2CC=CC12
|
O=S(=O)(O)C1NCC=C2CC=CC21
| false |
CC(C)(C)C1CCCC2CCCC21
|
C1=CC2CNCC=C2C1
| 201.247 | 48.6693 | 0.306 | 3 | 2 | 24 | 66.4 |
CC1=C(SC2=C1C=CS2)C(O)C#N
|
Cc1c(C(O)C#N)sc2sccc12
| false |
CCC(C)C1CC2CCCC2C1C
|
c1cc2ccsc2s1
| 209.295 | 55.0118 | 2.8282 | 4 | 1 | 20 | 44.02 |
CC=CC1CNC1(C)C1=NSC=N1
|
CC=CC1CNC1(C)c1ncsn1
| false |
CCCC1CCC1(C)C1CCCC1
|
c1nc(C2CCN2)ns1
| 195.291 | 53.5677 | 1.5488 | 4 | 1 | 26 | 37.81 |
CNCC(C)=CN(N1CC1)C(N)=S
|
CNCC(C)=CN(C(N)=S)N1CC1
| false |
CCCC(C)CC(C(C)C)C1CC1
|
C1CN1
| 200.311 | 57.8811 | -0.1142 | 3 | 2 | 29 | 44.3 |
CC#CC12OCOC1=NNS2(=O)=O
|
CC#CC12OCOC1=NNS2(=O)=O
| true |
CCCC12CCCC1CCC2(C)C
|
O=S1(=O)NN=C2OCOC21
| 202.191 | 42.7085 | -1.0432 | 5 | 1 | 19 | 76.99 |
CS(=O)(=O)N1CC(CCC=C1)C#C
|
C#CC1CCC=CN(S(C)(=O)=O)C1
| false |
CCC1CCCCC(C(C)(C)C)C1
|
C1=CNCCCC1
| 199.275 | 52.2468 | 0.8049 | 2 | 0 | 26 | 37.38 |
CC1(C)C=NN=C1C1=CSC(=O)O1
|
CC1(C)C=NN=C1c1csc(=O)o1
| false |
CC1CCC(C2CCCC2(C)C)C1
|
O=c1oc(C2=NN=CC2)cs1
| 196.231 | 51.665 | 1.516 | 5 | 0 | 21 | 54.93 |
CN(C1(C)CC1(C)C)S(=O)(=O)CO
|
CN(C1(C)CC1(C)C)S(=O)(=O)CO
| true |
CCC(C)(C)C(C)C1(C)CC1(C)C
|
C1CC1
| 207.295 | 50.5716 | 0.3864 | 3 | 1 | 30 | 57.61 |
CC#CC1OC2OC(C=C2)S1(=O)=O
|
CC#CC1OC2C=CC(O2)S1(=O)=O
| false |
CCCC1CC2CCC(C2)C1(C)C
|
O=S1(=O)COC2C=CC1O2
| 200.215 | 45.0438 | 0.0194 | 4 | 0 | 21 | 52.6 |
O=C1NN=C(CN=CNC2CC2)S1
|
O=c1[nH]nc(CN=CNC2CC2)s1
| false |
CC1CCC(CCCCC2CC2)C1
|
O=c1[nH]nc(CN=CNC2CC2)s1
| 198.251 | 51.0884 | 0.1117 | 4 | 2 | 23 | 70.14 |
CN(C1COC1)C1=NC=C(Cl)C=N1
|
CN(c1ncc(Cl)cn1)C1COC1
| false |
CC1CCC(C(C)C2CCC2)CC1
|
c1cnc(NC2COC2)nc1
| 199.641 | 50.052 | 0.965 | 4 | 0 | 23 | 38.25 |
O=CC1OC(=O)C1CC1=NSC=C1
|
O=CC1OC(=O)C1Cc1ccsn1
| false |
CCC1CC(C)C1CC1CCCC1
|
O=C1OCC1Cc1ccsn1
| 197.215 | 45.252 | 0.4261 | 5 | 0 | 20 | 56.26 |
O=C1C=C2CS(=O)(=O)CC2N2CC12
|
O=C1C=C2CS(=O)(=O)CC2N2CC12
| true |
CC1CC2CC(C)(C)CC2C2CC12
|
O=C1C=C2CS(=O)(=O)CC2N2CC12
| 199.231 | 46.0258 | -1.0233 | 4 | 0 | 22 | 54.22 |
CCC1=C(C=O)C2=C(NSC2=O)S1
|
CCc1sc2[nH]sc(=O)c2c1C=O
| false |
CCC1CC2CCC(C)C2C1CC
|
O=c1s[nH]c2sccc12
| 213.283 | 55.0882 | 2.026 | 4 | 1 | 20 | 49.93 |
ClC1=CC=CC(=O)C(Cl)=C1N1CC1
|
O=c1cccc(Cl)c(N2CC2)c1Cl
| false |
CC1CCCC(C)C(C2CC2)C1C
|
O=c1ccccc(N2CC2)c1
| 216.067 | 54.945 | 2.1736 | 2 | 0 | 20 | 20.08 |
OS(=O)(=O)C1=C2CC=CC=C2CC1
|
O=S(=O)(O)C1=C2CC=CC=C2CC1
| false |
CC(C)(C)C1CCC2CCCCC21
|
C1=CCC2=CCCC2=C1
| 198.243 | 49.6486 | 1.8084 | 2 | 1 | 23 | 54.37 |
CC(CN)CC1=C(Cl)C(Cl)=C(C)S1
|
Cc1sc(CC(C)CN)c(Cl)c1Cl
| false |
CCC(C)CC1CC(C)C(C)C1C
|
c1ccsc1
| 238.183 | 60.9984 | 3.50062 | 2 | 1 | 26 | 26.02 |
ON=C1NCS(=O)(=O)C2CCC1N2
|
O=S1(=O)CNC(=NO)C2CCC1N2
| false |
CCC1CCC(C)(C)C2CCC1C2
|
N=C1NCS(=O)(=O)C2CCC1N2
| 205.239 | 46.0897 | -1.1723 | 5 | 3 | 24 | 90.79 |
CC(=O)C1CNC=C1S(=O)(=O)NO
|
CC(=O)C1CNC=C1S(=O)(=O)NO
| true |
CCC(C)(C)C1CCCC1C(C)C
|
C1=CNCC1
| 206.223 | 44.0987 | -1.0552 | 5 | 3 | 23 | 95.5 |
O=C(CNS(=O)(=O)C#N)NN1CC1
|
N#CS(=O)(=O)NCC(=O)NN1CC1
| false |
CCC(C)(C)CCC(C)CC1CC1
|
C1CN1
| 204.211 | 42.2512 | -2.26632 | 5 | 2 | 21 | 102.07 |
NS(=O)(=O)NCC(C=C)=CC1CC1
|
C=CC(=CC1CC1)CNS(N)(=O)=O
| false |
CCC(CCC(C)(C)C)CC1CC1
|
C1CC1
| 202.279 | 52.1139 | 0.3019 | 2 | 2 | 27 | 72.19 |
N=C1NCC2(CC#N)NC2S1(=O)=O
|
N#CCC12CNC(=N)S(=O)(=O)C1N2
| false |
CCCC12CCC(C)C(C)(C)C1C2
|
N=C1NCC2NC2S1(=O)=O
| 200.223 | 44.5339 | -1.47905 | 5 | 3 | 21 | 115.75 |
CC1=NN(CCOS(N)(=O)=O)CC1
|
CC1=NN(CCOS(N)(=O)=O)CC1
| true |
CC1CCC(CCCC(C)(C)C)C1
|
C1=NNCC1
| 207.255 | 48.3582 | -0.7119 | 5 | 1 | 26 | 84.99 |
CCNCC1=NC(CN)=CC=C1Cl
|
CCNCc1nc(CN)ccc1Cl
| false |
CCCCC1CC(CC)CCC1C
|
c1ccncc1
| 199.685 | 54.5191 | 1.3032 | 3 | 2 | 27 | 50.94 |
OCS(=O)(=O)OC(=C)CCN1CC1
|
C=C(CCN1CC1)OS(=O)(=O)CO
| false |
CCC(C)(C)CC(C)CCC1CC1
|
C1CN1
| 207.251 | 47.2876 | -0.498 | 5 | 1 | 26 | 66.61 |
NC1CC2=C(C1)C(=NO)N(S2)C=N
|
N=Cn1sc2c(c1=NO)CC(N)C2
| false |
CCC1CC2CC(C)CC2C1CC
|
N=c1[nH]sc2c1CCC2
| 198.251 | 49.2236 | -0.27943 | 6 | 3 | 23 | 87.39 |
CN1OC(=NN(C)C1=S)C#CC=C
|
C=CC#CC1=NN(C)C(=S)N(C)O1
| false |
CCCCC1CC(C)C(C)C(C)C1
|
S=C1NN=CON1
| 195.247 | 54.617 | 0.583 | 3 | 0 | 22 | 28.07 |
CNS(=O)(=O)CC(C1CC1)C1CC1
|
CNS(=O)(=O)CC(C1CC1)C1CC1
| true |
CCC(C)(C)CC(C1CC1)C1CC1
|
C1CC1CC1CC1
| 203.307 | 51.7845 | 0.9718 | 2 | 1 | 30 | 46.17 |
CC1=C(OC2COCCO2)SN=C1
|
Cc1cnsc1OC1COCCO1
| false |
CC1CCCC1CC1CCCCC1
|
c1cc(OC2COCCO2)sn1
| 201.247 | 48.038 | 1.20322 | 5 | 0 | 24 | 40.58 |
CCC1=C(N)N2C=C(Cl)C(Cl)=C2N1
|
CCc1[nH]c2c(Cl)c(Cl)cn2c1N
| false |
CCC1CC2C(C)C(C)CC2C1C
|
c1cc2[nH]ccn2c1
| 218.087 | 55.5581 | 2.7188 | 2 | 2 | 22 | 46.22 |
NC1=CC2=C(C=C(O)S2)N1OC=C
|
C=COn1c(N)cc2sc(O)cc21
| false |
CCCC1C(C)CC2CC(C)CC21
|
c1cc2sccc2[nH]1
| 196.231 | 52.6692 | 1.5627 | 5 | 2 | 21 | 60.41 |
CC(=O)CC(CC=C)S(=O)(=O)C=O
|
C=CCC(CC(C)=O)S(=O)(=O)C=O
| false |
CCCC(CC(C)C)C(C)(C)CC
| 204.247 | 49.5703 | 0.5152 | 4 | 0 | 25 | 68.28 |
|
CN=CN(N(C)C)S(=O)(=O)CCO
|
CN=CN(N(C)C)S(=O)(=O)CCO
| true |
CCCC(C(C)C)C(C)(C)CCC
| 209.271 | 50.8146 | -1.2548 | 5 | 1 | 28 | 73.21 |
|
CC1OCC2OC(C12C)S(C)(=O)=O
|
CC1OCC2OC(S(C)(=O)=O)C12C
| false |
CC1CCC2CC(C(C)(C)C)C12C
|
C1OCC2OCC12
| 206.263 | 47.0258 | 0.1809 | 4 | 0 | 27 | 52.6 |
CCC1COC(C2CO2)S(=O)(=O)C1
|
CCC1COC(C2CO2)S(=O)(=O)C1
| true |
CCC1CCC(C2CC2)C(C)(C)C1
|
O=S1(=O)CCCOC1C1CO1
| 206.263 | 47.0478 | 0.1825 | 4 | 0 | 27 | 55.9 |
C=C1CCC(C2OCC=C2)S1(=O)=O
|
C=C1CCC(C2C=CCO2)S1(=O)=O
| false |
CC1CCC(C2CCCC2)C1(C)C
|
C=C1CCC(C2C=CCO2)S1(=O)=O
| 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
CC1(C)N=CNC2=C1SC(O2)=NO
|
CC1(C)N=CNc2oc(=NO)sc21
| false |
CCC1CC2CCCC(C)(C)C2C1
|
N=c1oc2c(s1)CN=CN2
| 199.235 | 49.0752 | 1.3199 | 6 | 2 | 22 | 70.12 |
CC1C(O)C(N)C1NC1=NSC=C1
|
CC1C(O)C(N)C1Nc1ccsn1
| false |
CC1C(C)C(CC2CCCC2)C1C
|
c1cc(NC2CCC2)ns1
| 199.279 | 52.6709 | 0.2615 | 5 | 3 | 26 | 71.17 |
CCCOC(CN)=CS(=O)(=O)NC
|
CCCOC(=CS(=O)(=O)NC)CN
| false |
CCCCC(CC)CC(C)(C)CC
| 208.283 | 51.3599 | -0.2377 | 4 | 2 | 29 | 81.42 |
|
OC1C2CN2C2CC(=C)S(=O)(=O)C12
|
C=C1CC2C(C(O)C3CN32)S1(=O)=O
| false |
CC1C2CC2C2CC(C)C(C)(C)C12
|
C=C1CC2C(CC3CN32)S1(=O)=O
| 201.247 | 46.7536 | -0.8855 | 4 | 1 | 24 | 57.38 |
CC1C2CNS(=O)(=O)NCC2N1C
|
CC1C2CNS(=O)(=O)NCC2N1C
| true |
CC1C(C)C2CCC(C)(C)CCC12
|
O=S1(=O)NCC2CNC2CN1
| 205.283 | 49.4282 | -1.2573 | 3 | 2 | 28 | 61.44 |
COC(=O)C(=CN)C=CS(N)(=O)=O
|
COC(=O)C(C=CS(N)(=O)=O)=CN
| false |
CCC(C)C(CC)CCC(C)(C)C
| 206.223 | 46.5336 | -1.1958 | 5 | 2 | 23 | 112.48 |
|
NN1C(=CC(Cl)=C1N)C1OC1C#C
|
C#CC1OC1c1cc(Cl)c(N)n1N
| false |
CCC1CC1C1CC(C)C(C)C1C
|
c1c[nH]c(C2CO2)c1
| 197.625 | 50.4518 | 0.5106 | 4 | 2 | 21 | 69.5 |
NC1=C(C=CS1)C(=C)C1NCC=C1
|
C=C(c1ccsc1N)C1C=CCN1
| false |
CC1CCCC1C(C)C1CCCC1
|
C=C(c1ccsc1)C1C=CCN1
| 192.287 | 58.6961 | 1.8715 | 3 | 2 | 25 | 38.05 |
OC1=C(NCC#C)SC2=C1C=NS2
|
C#CCNc1sc2sncc2c1O
| false |
CCCCC1CC2CCCC2C1C
|
c1cc2cnsc2s1
| 210.283 | 56.4845 | 2.1085 | 5 | 2 | 19 | 45.15 |
CC1N=CN2C3CS(=O)(=O)OCC123
|
CC1N=CN2C3CS(=O)(=O)OCC132
| false |
CC1CCC2C3CC(C)(C)CCC123
|
O=S1(=O)CC2N3C=NCC23CO1
| 202.235 | 46.0508 | -0.8002 | 5 | 0 | 23 | 58.74 |
NN1N=C2CCNCCOC1=C2Cl
|
Nn1nc2c(Cl)c1OCCNCC2
| false |
CC1CC2CCCCCCC1C2C
|
c1c2n[nH]c1OCCNCC2
| 202.645 | 49.4561 | -0.2252 | 5 | 2 | 24 | 65.1 |
CC1=C2C(O)C=CS(=O)(=O)N2N=C1
|
Cc1cnn2c1C(O)C=CS2(=O)=O
| false |
CC1CCC2C1C(C)CCC2(C)C
|
O=S1(=O)C=CCc2ccnn21
| 200.219 | 45.3816 | -0.06988 | 5 | 1 | 21 | 72.19 |
NC(NC1=CSC(CO)=C1)=CC=O
|
NC(=CC=O)Nc1csc(CO)c1
| false |
CCCC(C)CC1CCC(CC)C1
|
c1ccsc1
| 198.247 | 52.1989 | 0.6513 | 5 | 3 | 23 | 75.35 |
O=C1C2CC(C3OC2C=C3)S1(=O)=O
|
O=C1C2CC(C3C=CC2O3)S1(=O)=O
| false |
CC1C2CC(C3CCC2C3)C1(C)C
|
O=C1C2CC(C3C=CC2O3)S1(=O)=O
| 200.215 | 43.6228 | -0.3465 | 4 | 0 | 21 | 60.44 |
CC12C(NC1=O)C1=C(SN=C1)C2=C
|
C=C1c2sncc2C2NC(=O)C12C
| false |
CC1CC2C3CCCC3C(C)C12C
|
C=C1c2sncc2C2NC(=O)C12
| 192.243 | 50.1387 | 1.3471 | 3 | 1 | 21 | 41.99 |
CC=CC(=N)N1OC=C(Cl)C1=NO
|
CC=CC(=N)n1occ(Cl)c1=NO
| false |
CCCC(C)C1CCC(C)C1CC
|
N=c1cco[nH]1
| 201.613 | 46.9962 | 1.42587 | 5 | 2 | 21 | 74.51 |
C=C1OCC(=O)C1N1CCS1(=O)=O
|
C=C1OCC(=O)C1N1CCS1(=O)=O
| true |
CC1CCC(C)C1C1CCC1(C)C
|
C=C1OCC(=O)C1N1CCS1(=O)=O
| 203.219 | 44.3798 | -0.8866 | 4 | 0 | 22 | 63.68 |
CNCC1=C(Cl)C(C(C)N)=C(O)N1
|
CNCc1[nH]c(O)c(C(C)N)c1Cl
| false |
CCCC1CC(C)C(C(C)C)C1C
|
c1cc[nH]c1
| 203.673 | 52.8336 | 1.1128 | 3 | 4 | 27 | 74.07 |
CCC(C(C)O)C1=NSC=C1NC
|
CCC(c1nscc1NC)C(C)O
| false |
CCC1CCCC1C(CC)C(C)C
|
c1cnsc1
| 200.307 | 56.3735 | 2.0592 | 4 | 2 | 29 | 45.15 |
CC(=N)N(C(N)=O)C1=C(C)C=CS1
|
CC(=N)N(C(N)=O)c1sccc1C
| false |
CC(C)C(C(C)C)C1CCCC1C
|
c1ccsc1
| 197.263 | 54.5191 | 1.93879 | 3 | 2 | 24 | 70.18 |
ClC1=C2C=CNC(=O)N2C=CC1=O
|
O=c1ccn2c(=O)[nH]ccc2c1Cl
| false |
CC1CCC2C(C)CCCC2C1C
|
O=c1ccn2c(=O)[nH]ccc2c1
| 196.593 | 49.2977 | 0.6412 | 3 | 1 | 18 | 54.34 |
O=C1CN=CNCS(=O)(=O)N2CC12
|
O=C1CN=CNCS(=O)(=O)N2CC12
| true |
CC1CCCCCC(C)(C)C2CC12
|
O=C1CN=CNCS(=O)(=O)N2CC12
| 203.223 | 45.7825 | -1.8415 | 5 | 1 | 22 | 78.61 |
CNC1CNN=C2SC=C(NC1)S2
|
CNC1CNN=C2SC=C(NC1)S2
| true |
CCC1CCCC2CCC(CC1)C2
|
C1=C2NCCCNN=C(S1)S2
| 216.335 | 59.5531 | 0.3171 | 6 | 3 | 25 | 48.45 |
NC1CC(C=NO)N(C=C1)C(N)=S
|
NC(=S)N1C=CC(N)CC1C=NO
| false |
CCCC1CC(C)CCC1C(C)C
|
C1=CNCCC1
| 200.267 | 54.4233 | -0.3947 | 4 | 3 | 25 | 87.87 |
CC12OC1C(O)CNC=CS2(=O)=O
|
CC12OC1C(O)CNC=CS2(=O)=O
| true |
CC1CCCCC(C)(C)C2(C)CC12
|
O=S1(=O)C=CNCCC2OC21
| 205.235 | 45.3473 | -1.0485 | 5 | 2 | 24 | 78.93 |
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