zincid
stringlengths
8
16
smiles
stringlengths
9
107
dockscore
float64
-118.83
39.4
id
stringlengths
12
12
scaffold
stringlengths
5
102
mwt
float64
249
349
clogp
float64
-5.12
4.16
tpsa
float64
0
234
ZINC000452352980
Cc1ccc(C)c2c(C)c(C(=O)NC[C@H]3CCCN3CCCO)oc12
-20.15
SCB-75049105
O=C(NC[C@H]1CCCN1)c1cc2ccccc2o1
344.209993
2.93466
65.71
ZINC000132000999
CN(C)[C@@H](CNC[C@@H]1CCCNC1)c1ccccc1
-9.87
SCB-30066287
c1ccc(CCNC[C@@H]2CCCNC2)cc1
261.220498
1.8785
27.3
ZINC000428486932
CC(C)CN1CCN(Cc2ccc3c(c2)ncn3C)[C@H](C)C1=O
-44.41
SCB-54330876
O=C1CN(Cc2ccc3[nH]cnc3c2)CCN1
314.210661
2.262
41.37
ZINC000428486933
CCc1ncc(CN2CCC(Cn3cncn3)CC2)s1
-36.11
SCB-50804982
c1ncn(CC2CCN(Cc3cncs3)CC2)n1
291.151767
2.2092
46.84
ZINC000428486931
CC(C)CN1CCN(Cc2ccc3c(c2)ncn3C)[C@@H](C)C1=O
-30.24
SCB-45011269
O=C1CN(Cc2ccc3[nH]cnc3c2)CCN1
314.210661
2.262
41.37
ZINC000452352988
COC(=O)c1cccc(C(=O)NC[C@H]2CCCN2CCCO)c1
-20.42
SCB-82127785
O=C(NC[C@H]1CCCN1)c1ccccc1
320.173607
1.0498
78.87
ZINC000428486937
CNC(=O)[C@@H](NC(=O)N[C@@H]1CCCC[C@H]1c1ccccc1)C(C)C
-30.78
SCB-10324316
c1ccc(C2CCCCC2)cc1
331.225977
2.7826
70.23
ZINC000360144772
CC(C)SCCNC(=O)[C@@H]1OCC[C@@H]1C(C)C
-26.74
SCB-70813408
C1CCOC1
259.1606
2.3053
38.33
ZINC000364281689
CC1(C)CCC[C@H]1C(=O)N[C@H]1CCN(C(=O)c2cccnc2)C1
-42.34
SCB-61719036
O=C(N[C@H]1CCN(C(=O)c2cccnc2)C1)C1CCCC1
315.194677
2.2386
62.3
ZINC000360144770
CC(C)SCCNC(=O)[C@@H]1OCC[C@H]1C(C)C
-43.75
SCB-48809924
C1CCOC1
259.1606
2.3053
38.33
ZINC000360144771
CC(C)SCCNC(=O)[C@H]1OCC[C@H]1C(C)C
-23
SCB-77811893
C1CCOC1
259.1606
2.3053
38.33
ZINC000179743429
CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)N[C@H](CO)CC(C)C
-34.7
SCB-10187729
C1CSCN1
328.182064
1.7674
69.64
ZINC000360144777
CO[C@H](C)CCC(=O)NCCCN1CCCCC1=O
-26.47
SCB-16029830
O=C1CCCCN1
270.194343
1.3203
58.64
ZINC000360144774
COCCN(CC(=O)OC)C(=O)CC[C@@H](C)OC
-20.78
SCB-65649775
null
261.157623
0.4495
65.07
ZINC000360144775
CCOC1CC(CCNC(=O)C(=O)NC[C@@]2(C)CCCS2)C1
-29.97
SCB-93362043
O=C(NCCC1CCC1)C(=O)NCC1CCCS1
328.182064
1.7097
67.43
ZINC000560624201
Cc1nnc(CNC(=O)c2cc[nH]c2C2CC2)s1
-40.73
SCB-39298401
O=C(NCc1nncs1)c1cc[nH]c1C1CC1
262.088832
1.98202
70.67
ZINC000560624200
CC(C)c1noc(CCC(=O)N2[C@H]3CC[C@@H]2CN(C)CC3)n1
-33.24
SCB-17423042
O=C(CCc1ncno1)N1[C@@H]2CCNC[C@H]1CC2
306.205576
1.8207
62.47
ZINC000505344002
CCc1[nH]ccc1C(=O)N1CCN(C(=O)N(CC)CC)CC1
-35.44
SCB-11099488
O=C(c1cc[nH]c1)N1CCNCC1
306.205576
1.7967
59.65
ZINC000179743423
O=C(CN[C@H](CCCO)c1ccccc1)NCc1cccs1
-31.47
SCB-98969045
O=C(CNCc1ccccc1)NCc1cccs1
318.140199
2.4677
61.36
ZINC000364281687
CC1(C)CCC[C@H]1C(=O)N[C@@H]1CCN(C(=O)c2cccnc2)C1
-43.8
SCB-18572828
O=C(N[C@@H]1CCN(C(=O)c2cccnc2)C1)C1CCCC1
315.194677
2.2386
62.3
ZINC000471760709
CCn1cnnc1-c1ccccc1NC(=O)c1csc(O)n1
-35.41
SCB-13601931
O=C(Nc1ccccc1-c1nnc[nH]1)c1cscn1
315.078996
2.3794
92.93
ZINC000237692548
O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)[C@H]1CCNC1
-26.35
SCB-95804166
O=C(Nc1nc2ccccc2s1)[C@H]1CCNC1
345.075882
2.7854
63.25
ZINC000332881525
C[C@H]1CCCC[C@H]1OCCNC(=O)CN1CCOCC2(CCC2)C1
-17.57
SCB-65867034
O=C(CN1CCOCC2(CCC2)C1)NCCOC1CCCCC1
338.256943
2.2004
50.8
ZINC000331202348
Cc1nc(C(=O)N(C)C)ccc1C(=O)N1CC[C@@H](C)C[C@@H]1C(=N)O
-27.34
SCB-69196855
O=C(c1cccnc1)N1CCCCC1
332.184841
1.86779
97.59
ZINC000012787754
N#Cc1ccccc1S(=O)(=O)Nc1c(F)cccc1F
-42.38
SCB-11066122
O=S(=O)(Nc1ccccc1)c1ccccc1
294.027455
2.63728
69.96
ZINC000012787753
C[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(F)cc1F
-37.13
SCB-35089421
O=C(CNCc1ccccc1)N1CCC(c2ccccc2)=N1
343.149619
3.252
44.7
ZINC000329049434
Clc1cccc(-c2nnc(CN3CCOC[C@H]3[C@@H]3CCCO3)o2)c1
-32.21
SCB-41143161
c1ccc(-c2nnc(CN3CCOC[C@H]3[C@@H]3CCCO3)o2)cc1
349.119319
2.7698
60.62
ZINC000329049435
Clc1cccc(-c2nnc(CN3CCOC[C@@H]3[C@H]3CCCO3)o2)c1
-26.1
SCB-10423508
c1ccc(-c2nnc(CN3CCOC[C@@H]3[C@H]3CCCO3)o2)cc1
349.119319
2.7698
60.62
ZINC000329049436
Clc1cccc(-c2nnc(CN3CCOC[C@H]3[C@H]3CCCO3)o2)c1
-27.87
SCB-10804057
c1ccc(-c2nnc(CN3CCOC[C@H]3[C@H]3CCCO3)o2)cc1
349.119319
2.7698
60.62
ZINC000329049437
Cc1nc(C)n(C2CN(C(=O)C3CCN(CC(F)F)CC3)C2)n1
-29.33
SCB-25788996
O=C(C1CCNCC1)N1CC(n2cncn2)C1
327.187067
1.25534
54.26
ZINC000329049431
CCSc1nccnc1C(=O)N1CCC[C@@H](c2nc(O)n[nH]2)C1
-59.78
SCB-36593301
O=C(c1cnccn1)N1CCC[C@@H](c2ncn[nH]2)C1
334.121195
1.4321
107.89
ZINC000329049432
CCSc1nccnc1C(=O)N1CCC[C@H](c2nc(O)n[nH]2)C1
-56.84
SCB-35003501
O=C(c1cnccn1)N1CCC[C@H](c2ncn[nH]2)C1
334.121195
1.4321
107.89
ZINC000329049433
Clc1cccc(-c2nnc(CN3CCOC[C@@H]3[C@@H]3CCCO3)o2)c1
-30.46
SCB-44800038
c1ccc(-c2nnc(CN3CCOC[C@@H]3[C@@H]3CCCO3)o2)cc1
349.119319
2.7698
60.62
ZINC000419137225
COC1CCC(CCNC(=O)C(=O)N2C[C@@H](C)[C@H](N)C2)CC1
-24.02
SCB-62548851
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
311.220892
0.5035
84.66
ZINC000419137224
COC1CCC(CCNC(=O)C(=O)N2C[C@H](C)[C@@H](N)C2)CC1
-23.22
SCB-35929639
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
311.220892
0.5035
84.66
ZINC000419137227
COC1CCC(CCNC(=O)C(=O)N2C[C@@H](C)[C@@H](N)C2)CC1
-23.21
SCB-87292807
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
311.220892
0.5035
84.66
ZINC000419137226
COC1CCC(CCNC(=O)C(=O)N2C[C@@H](N)[C@@H](C)C2)CC1
-26.17
SCB-43103413
O=C(NCCC1CCCCC1)C(=O)N1CCCC1
311.220892
0.5035
84.66
ZINC000419137221
CC(C)=CCNC(=O)C(=O)N[C@@H]1CCC[C@H](N)C1
-9.84
SCB-44397593
C1CCCCC1
253.179027
0.4549
84.22
ZINC000419137220
CC(C)=CCNC(=O)C(=O)N[C@H]1CCC[C@H](N)C1
-10.02
SCB-10455953
C1CCCCC1
253.179027
0.4549
84.22
ZINC000350092802
CCCC1(C(=O)NCc2nccn2CC(C)C)CC1
-32.28
SCB-72847884
O=C(NCc1ncc[nH]1)C1CC1
263.199762
2.7356
46.92
ZINC000350092805
Cc1ccccc1O[C@H](C)CNC(=O)[C@H]1CCCN1C(=O)NC(C)C
-23.89
SCB-26816531
O=C(NCCOc1ccccc1)[C@H]1CCCN1
347.220892
2.46092
70.67
ZINC000337769124
COc1ccsc1[C@@H](C)NCc1ccccc1Cn1cncn1
-20.55
SCB-61187120
c1csc(CNCc2ccccc2Cn2cncn2)c1
328.135782
3.2473
51.97
ZINC000337769125
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@@H]1c1ccsc1
-35.37
SCB-67932429
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@@H]1c1ccsc1
301.080635
2.3938
46.61
ZINC000337769126
COC(C)(C)C[C@H](C)NC(=O)N[C@@H](C)C(=O)NCCF
-21.51
SCB-36493928
null
291.19582
0.9634
79.46
ZINC000337769127
COc1cccc2c1OCC(C(=O)N[C@H]1CCC(=O)N[C@H]1C)=C2
-22.58
SCB-12708320
O=C1CC[C@H](NC(=O)C2=Cc3ccccc3OC2)CN1
316.142307
1.2543
76.66
ZINC000337769120
Cn1c(C2CC2)nnc1N1CCC[C@H](C(=O)OC(C)(C)C)C1
-32.18
SCB-48153815
C1CCN(c2nnc(C3CC3)[nH]2)CC1
306.205576
2.2506
60.25
ZINC000337769121
C=CCn1c(COCC)nnc1N1CCN(C(=O)C(C)C)CC1
-36.17
SCB-99153028
c1nnc(N2CCNCC2)[nH]1
321.216475
1.3052
63.49
ZINC000337769122
O=S(=O)(C[C@H]1CCCO1)N1CCC[C@H]1c1ccsc1
-30.15
SCB-72795802
O=S(=O)(C[C@H]1CCCO1)N1CCC[C@H]1c1ccsc1
301.080635
2.3938
46.61
ZINC000487081247
CCCN(CCC)S(=O)(=O)N1CCN(c2nnc(C)s2)CC1
-38.41
SCB-17213406
c1nnc(N2CCNCC2)s1
347.144967
1.33532
69.64
ZINC000568794423
Cc1nc(C)c(CNC(=O)[C@H]2CSCN2C(=O)c2ccccc2)o1
-35.61
SCB-10455157
O=C(NCc1cnco1)[C@H]1CSCN1C(=O)c1ccccc1
345.114712
2.12294
75.44
ZINC000337769128
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@H]1c1ccsc1
-29.66
SCB-10313509
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@H]1c1ccsc1
301.080635
2.3938
46.61
ZINC000337769129
COc1ccsc1[C@H](C)NCc1ccccc1Cn1cncn1
-16.51
SCB-38020861
c1csc(CNCc2ccccc2Cn2cncn2)c1
328.135782
3.2473
51.97
ZINC000342745417
Cc1ccc(C(=O)C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)cc1
-33.61
SCB-46508403
O=C(N[C@@H]1CCCN(c2ccccc2)C1)C(=O)c1ccccc1
340.158706
3.10202
49.41
ZINC000334858089
COC1CCN(C(=O)N[C@@H]2COc3ccc(F)cc32)CC1
-39.42
SCB-84613305
O=C(N[C@@H]1COc2ccccc21)N1CCCCC1
294.137971
2.0796
50.8
ZINC000334858088
CC(=O)NCC(=O)N1CCOC[C@H]1c1ccccc1
-31.35
SCB-10324432
c1ccc([C@@H]2COCCN2)cc1
262.131742
0.7226
58.64
ZINC000334858081
C[C@@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@H]1O
-29.58
SCB-83168845
O=C(NCCc1ccccc1)N1CCCCC1
287.163377
1.51308
76.36
ZINC000334858080
C[C@@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@@H]1O
-31.02
SCB-48078615
O=C(NCCc1ccccc1)N1CCCCC1
287.163377
1.51308
76.36
ZINC000334858083
C[C@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@@H]1O
-28.01
SCB-96356777
O=C(NCCc1ccccc1)N1CCCCC1
287.163377
1.51308
76.36
ZINC000334858082
C[C@H]1CCN(C(=O)NCCc2cccc(C#N)c2)C[C@H]1O
-31.18
SCB-10788813
O=C(NCCc1ccccc1)N1CCCCC1
287.163377
1.51308
76.36
ZINC000334858085
O=C(Cn1ncc2ccccc21)N[C@@H]1C=CCCC1
-35.08
SCB-18843074
O=C(Cn1ncc2ccccc21)N[C@@H]1C=CCCC1
255.137162
2.2612
46.92
ZINC000334858087
CC(=O)NCC(=O)N1CCOC[C@@H]1c1ccccc1
-27.29
SCB-10640204
c1ccc([C@H]2COCCN2)cc1
262.131742
0.7226
58.64
ZINC000334858086
O=C(Cn1ncc2ccccc21)N[C@H]1C=CCCC1
-33.91
SCB-80258290
O=C(Cn1ncc2ccccc21)N[C@H]1C=CCCC1
255.137162
2.2612
46.92
ZINC000170726608
CC(=O)N[C@H](C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
-36.81
SCB-40149220
c1ccc(-c2ncon2)cc1
342.093975
2.2185
97.12
ZINC000103116727
CN(C)Cc1ccc(C(=O)N(C)CCN2CCCC2)cc1
-5.51
SCB-31399816
O=C(NCCN1CCCC1)c1ccccc1
289.215412
1.916
26.79
ZINC000170726604
CC(=O)N[C@@H](C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1
-40.85
SCB-31631455
c1ccc(-c2ncon2)cc1
342.093975
2.2185
97.12
ZINC000280967009
O=C(NC[C@H]1CCCN1C1CCCCC1)c1cccc[n+]1[O-]
-6.1
SCB-35250158
O=C(NC[C@H]1CCCN1C1CCCCC1)c1cccc[nH+]1
303.194677
1.8469
59.28
ZINC000487326945
CCOc1ccc(CN=c2ccn(Cc3ccncc3)[nH]2)cc1F
-36.3
SCB-84792216
c1ccc(CN=c2ccn(Cc3ccncc3)[nH]2)cc1
326.154289
2.8982
55.2
ZINC000175452805
COc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)C1CC1
-24.35
SCB-95374948
O=C(CCNS(=O)(=O)C1CC1)Nc1ccccc1
332.059756
1.759
84.5
ZINC000581532688
CC1CCC(N2C[C@@H](C(=O)NCc3cnc(C4CC4)o3)CC2=O)CC1
-31.46
SCB-74671463
O=C(NCc1cnc(C2CC2)o1)[C@H]1CC(=O)N(C2CCCCC2)C1
345.205242
2.5954
75.44
ZINC000581532689
CC1CCC(N2C[C@H](C(=O)NCc3cnc(C4CC4)o3)CC2=O)CC1
-42.98
SCB-73040698
O=C(NCc1cnc(C2CC2)o1)[C@@H]1CC(=O)N(C2CCCCC2)C1
345.205242
2.5954
75.44
ZINC000175452809
Cc1nnc(CC(=O)N2CCS[C@@H]3CCCC[C@H]32)o1
-34.06
SCB-10048255
O=C(Cc1nnco1)N1CCS[C@@H]2CCCC[C@H]21
281.119798
1.80712
59.23
ZINC000342089778
C[C@@H]1CCC[C@@H]1C(=O)NCCCN(C)Cc1ccccc1
-20.95
SCB-58736984
O=C(NCCCNCc1ccccc1)C1CCCC1
288.220164
3.0609
32.34
ZINC000352715182
CCOC(=O)C1(C(=O)NCCOc2ccc3c(c2)OCO3)CCC1
-45.61
SCB-66025017
O=C(NCCOc1ccc2c(c1)OCO2)C1CCC1
335.136887
1.6437
83.09
ZINC000352715183
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21
-11.39
SCB-29226507
c1ccc([C@H]2CN[C@@H]3CCOC[C@@H]23)cc1
316.215078
2.3577
32.78
ZINC000352715180
CO[C@@H]1CCOc2c(NCC3(C)COC3)cccc21
-31.74
SCB-23925234
c1cc2c(c(NCC3COC3)c1)OCCC2
263.152144
2.605
39.72
ZINC000352715181
CO[C@H]1CCOc2c(NCC3(C)COC3)cccc21
-22.2
SCB-10237299
c1cc2c(c(NCC3COC3)c1)OCCC2
263.152144
2.605
39.72
ZINC000352715186
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H]2COCC[C@@H]21
-13.65
SCB-11118637
c1ccc([C@H]2CN[C@H]3CCOC[C@H]32)cc1
316.215078
2.3577
32.78
ZINC000283801859
COc1cccc([C@@H]2C[C@H](O)CN2C(=O)N[C@@H]2CCO[C@@H](C)C2)c1
-25.36
SCB-71735457
O=C(NC1CCOCC1)N1CCC[C@H]1c1ccccc1
334.189257
2.08
71.03
ZINC000352715184
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@H]2COCC[C@@H]21
-13.3
SCB-18397856
c1ccc([C@H]2CN[C@H]3CCOC[C@@H]32)cc1
316.215078
2.3577
32.78
ZINC000352715185
CC(C)N(C)C(=O)CN1C[C@H](c2ccccc2)[C@H]2COCC[C@H]21
-12.92
SCB-17822221
c1ccc([C@H]2CN[C@@H]3CCOC[C@H]23)cc1
316.215078
2.3577
32.78
ZINC000352715188
Cc1nccc(CN2C[C@H](c3ccccc3)[C@@H]3COCC[C@H]32)n1
-14.31
SCB-59865445
c1ccc([C@H]2CN(Cc3ccncn3)[C@@H]3CCOC[C@@H]23)cc1
309.184112
2.78952
38.25
ZINC000352715189
Cc1nccc(CN2C[C@H](c3ccccc3)[C@H]3COCC[C@H]32)n1
-17.48
SCB-70624783
c1ccc([C@H]2CN(Cc3ccncn3)[C@@H]3CCOC[C@H]23)cc1
309.184112
2.78952
38.25
ZINC000456775021
COCC(=O)N(C)CC(=O)Nc1ccc(CCC(C)C)cn1
-29.84
SCB-60038731
c1ccncc1
307.189592
1.7135
71.53
ZINC000456775025
COC[C@@]1(CO)CCN(C(=O)[C@@H](C)OCCc2ccccc2)C1
-29.58
SCB-49997870
O=C(COCCc1ccccc1)N1CCCC1
321.194008
1.4916
59
ZINC000456775026
COC[C@@]1(CO)CCN(C(=O)[C@H](C)OCCc2ccccc2)C1
-30.55
SCB-77643781
O=C(COCCc1ccccc1)N1CCCC1
321.194008
1.4916
59
ZINC000156357206
C#CCOc1ccc([C@H](C)NCCCn2nc(C)cc2C)cc1
-16.11
SCB-45927424
c1ccc(CNCCCn2cccn2)cc1
311.199762
3.25284
39.08
ZINC000156357209
O=C(Nc1ccnn1C[C@H]1CCOC1)[C@H]1CCCNC1
-25.37
SCB-23460037
O=C(Nc1ccnn1C[C@H]1CCOC1)[C@H]1CCCNC1
278.174276
0.8577
68.18
ZINC000456775029
COC[C@@]1(CO)CCN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])C1
-43.96
SCB-61114470
O=C(CNc1ccccc1)N1CCCC1
337.163771
0.8884
96.15
ZINC000574327099
O=C(O)c1ccc(C(=O)N2CC[C@@H]3OCC[C@@H]3C2)cn1
-65.21
SCB-48179647
O=C(c1cccnc1)N1CC[C@@H]2OCC[C@@H]2C1
276.111007
1.0308
79.73
ZINC000574327098
COCC[C@H](COC)NC(=O)Cc1nnc(O)c2ccccc12
-25.05
SCB-46670399
c1ccc2cnncc2c1
319.153206
1.0456
93.57
ZINC000342089776
C[C@H]1CCC[C@@H]1C(=O)NCCCN(C)Cc1ccccc1
-19.71
SCB-32903202
O=C(NCCCNCc1ccccc1)C1CCCC1
288.220164
3.0609
32.34
ZINC000574327091
N#Cc1cccc(S(=O)(=O)NCC(=O)N[C@H]2CC[C@@H](F)C2)c1
-39.9
SCB-90310320
O=C(CNS(=O)(=O)c1ccccc1)NC1CCCC1
325.089641
0.84338
99.06
ZINC000574327090
COCCN(C[C@@H]1CC=CCC1)c1nc(C(=O)O)co1
-62.9
SCB-61229649
C1=CC[C@@H](CNc2ncco2)CC1
280.142307
2.1819
75.8
ZINC000574327095
COCCN(C[C@H]1CC=CCC1)c1nc(C(=O)O)co1
-61.61
SCB-80833261
C1=CC[C@H](CNc2ncco2)CC1
280.142307
2.1819
75.8
ZINC000267853074
Cc1cccc(OC[C@@H](O)CNC(=O)NCC2(C)CCOCC2)c1
-30.11
SCB-10307590
O=C(NCCCOc1ccccc1)NCC1CCOCC1
336.204907
1.85062
79.82
ZINC000267853076
Cc1cccc(OC[C@H](O)CNC(=O)NCC2(C)CCOCC2)c1
-36.53
SCB-24723952
O=C(NCCCOc1ccccc1)NCC1CCOCC1
336.204907
1.85062
79.82
ZINC000372587052
Cc1ccc(CNC[C@@H]2CCCn3ccnc32)cc1
-16.49
SCB-83407903
c1ccc(CNC[C@@H]2CCCn3ccnc32)cc1
255.173548
2.85872
29.85
ZINC000348239339
COc1ncc(NC(=O)N(C)[C@@H](C)c2cnn(C)c2)cc1C(N)=O
-39.17
SCB-82225141
O=C(NCc1cn[nH]c1)Nc1cccnc1
332.159689
1.1475
115.37
ZINC000348239338
COc1ncc(NC(=O)N(C)[C@H](C)c2cnn(C)c2)cc1C(N)=O
-31.09
SCB-51229373
O=C(NCc1cn[nH]c1)Nc1cccnc1
332.159689
1.1475
115.37
ZINC000267853073
O=[N+]([O-])c1cc2c(c(CN(CCO)CCO)c1)OCOC2
-31.71
SCB-45452764
c1ccc2c(c1)COCO2
298.116486
0.2479
105.3