text
large_string | formula
large_string | NumHDonors
int64 | NumHAcceptors
int64 | MolLogP
float64 | NumHeteroatoms
int64 | RingCount
int64 | NumRotatableBonds
int64 | NumAromaticBonds
int64 | NumAcidGroups
int64 | NumBasicGroups
int64 | Apol
float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|
c1ccc(c(c1)OC(F)F)S(=O)(=O)N2CCC[C@H](C2)CNS(=O)(=O)N
|
C13H19F2N3O5S2
| 2
| 5
| 0.4818
| 12
| 2
| 7
| 6
| 0
| 0
| 49.773067
|
CCCN(CCC)c1nnc(n1Cc2cccc3c2OCO3)c4cccn4C
|
C21H27N5O2
| 0
| 7
| 3.687
| 7
| 4
| 8
| 16
| 0
| 0
| 62.067411
|
Cc1nc(cc(n1)Cl)N(C)CCN(C)C(=O)/C=C\C(C)(C)C
|
C16H25ClN4O
| 0
| 4
| 2.93532
| 6
| 1
| 5
| 6
| 0
| 0
| 52.211825
|
C[C@@H]1[C@@H](NC(=O)O1)C(=O)OCc2ccc(cc2N(=O)=O)c3n[n-]nn3
|
C13H11N6O6-
| 1
| 9
| -0.0559
| 12
| 3
| 5
| 11
| 3
| 0
| 41.626723
|
CCCC[C@H](C)C(=O)N1CC2(C1)CCN(C2)C(=O)[C@@]3(CCOC3)F
|
C18H29FN2O3
| 0
| 3
| 2.0022
| 6
| 3
| 5
| 0
| 0
| 0
| 56.179997
|
CCc1nc(cc(n1)N[C@H](C)CN(C)C(=O)CCn2ccnn2)c3n[n-]nn3
|
C16H22N11O-
| 1
| 10
| -0.2112
| 12
| 3
| 9
| 16
| 3
| 0
| 55.731446
|
c1cc2nc(=O)cc(n2nc1)C(=O)N3CCO[C@@]4(C3)CCN(C4)C(=O)[C@H]5C[C@H]5c6ccc(cc6)Cl
|
C25H24ClN5O4
| 0
| 7
| 1.9901
| 10
| 6
| 3
| 17
| 0
| 0
| 70.891032
|
CC(C)NC(=O)c1nnc(n1CCc2cccnc2)N3CCOC4(C3)CCC4
|
C20H28N6O2
| 1
| 7
| 1.8133
| 8
| 4
| 6
| 11
| 0
| 0
| 62.074204
|
Cc1cnn(c1C(=O)N2CCC[C@@H]3[C@H]2CCN3C(=O)C(=O)N)C
|
C15H21N5O3
| 1
| 5
| -0.58068
| 8
| 3
| 1
| 5
| 0
| 0
| 48.308653
|
C[NH+](C)CCCC(=O)N1C[C@@H]2CCN([C@@H]2C1)C(=O)CCn3cnnn3
|
C16H28N7O2+
| 1
| 6
| -1.9528
| 9
| 3
| 7
| 5
| 2
| 1
| 56.134204
|
CC(C)Oc1cccc(c1)C[NH2+]CCNC(=O)[C@H]2COCC[NH+]2C
|
C18H31N3O3+2
| 3
| 3
| -1.4331
| 6
| 2
| 8
| 6
| 0
| 2
| 58.056583
|
CC(=O)Nc1cc(ccc1F)C(=O)N2CCO[C@H](C2)COC
|
C15H19FN2O4
| 1
| 4
| 1.2715
| 7
| 2
| 4
| 6
| 0
| 0
| 45.034067
|
CCN([C@H]1CCN(C1)c2ccc(cn2)C#N)C(=O)[C@H](C)CSC
|
C17H24N4OS
| 0
| 5
| 2.37958
| 6
| 2
| 6
| 6
| 0
| 0
| 54.025032
|
CC[C@H](C(=O)[O-])NC(=O)C1CCN(CC1)c2ccc3cccc(c3n2)O
|
C19H22N3O4-
| 2
| 6
| 0.8015
| 7
| 3
| 5
| 11
| 1
| 0
| 54.617446
|
Cc1c(cn[nH]1)C(=O)N2CC[C@@H]([C@@H](C2)NC(=O)Cn3ccnc3C)C
|
C17H24N6O2
| 2
| 5
| 0.89004
| 8
| 3
| 4
| 10
| 0
| 0
| 54.127032
|
CCOC(=O)Cc1cccc(c1)S(=O)(=O)NC[C@H](c2ccccc2Cl)[NH+](C)C
|
C20H26ClN2O4S+
| 2
| 4
| 1.6097
| 8
| 2
| 9
| 12
| 0
| 1
| 63.024618
|
CN(Cc1nccs1)C(=O)CCSCc2ccccn2
|
C14H17N3OS2
| 0
| 5
| 2.82
| 6
| 2
| 7
| 11
| 0
| 0
| 45.877481
|
Cc1c(csc1)C(=O)N[C@H]2C[C@@H](C2)NC(=O)c3ccn(=O)cc3
|
C16H17N3O3S
| 2
| 4
| 1.38072
| 7
| 3
| 4
| 11
| 0
| 0
| 48.101481
|
C[C@H](Cc1ccc(c(c1)Br)F)C(=O)O[C@H]2CCCN(C2=O)C
|
C16H19BrFNO3
| 0
| 3
| 2.9308
| 6
| 2
| 4
| 6
| 0
| 0
| 47.942067
|
CCCc1c(cnn1c2ccc(cc2)C)NC(=O)C(=O)NCCNC(=O)C
|
C19H25N5O3
| 3
| 5
| 1.32402
| 8
| 2
| 7
| 11
| 0
| 0
| 58.015825
|
CCN(c1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)C(C)C
|
C20H25N3O3S
| 2
| 4
| 3.008
| 7
| 3
| 6
| 12
| 0
| 0
| 60.475825
|
CC(=O)N[C@@H]1CC12CCN(CC2)C(=O)c3cccc4c3nsn4
|
C16H18N4O2S
| 1
| 5
| 1.8221
| 7
| 4
| 2
| 10
| 0
| 0
| 49.066274
|
c1cc(cc(c1)C(F)(F)F)c2c(nco2)C(=O)NCCCOCC(F)(F)F
|
C16H14F6N2O3
| 1
| 4
| 4.0592
| 11
| 2
| 7
| 11
| 0
| 0
| 45.443102
|
c1cc(cc(c1)Cl)[C@H]2CCC[C@H](C2)NC(=O)c3cncnc3
|
C17H18ClN3O
| 1
| 3
| 3.5862
| 5
| 3
| 3
| 12
| 0
| 0
| 48.204274
|
CC1CC[NH+](CC1)C2CCC(CC2)NC(=O)NC[C@@H]3C[NH+]4CCC[C@@H]4CO3
|
C21H40N4O2+2
| 4
| 2
| -0.6423
| 6
| 4
| 4
| 0
| 0
| 2
| 69.63572
|
CCOc1ccccc1NC(=O)Nc2cnn(c2C)CC(C)C
|
C17H24N4O2
| 2
| 4
| 3.89022
| 6
| 2
| 6
| 11
| 0
| 0
| 51.927032
|
CCN(CC)S(=O)(=O)c1cc(ccc1OC)C(=O)[C@@H](C#N)c2ccncn2
|
C18H20N4O4S
| 0
| 7
| 2.00578
| 9
| 2
| 8
| 12
| 0
| 0
| 55.52386
|
Cc1cc(c(c(c1)OCCC(=O)O[C@@H](C)C(=O)NC2CCCC2)C)C
|
C20H29NO4
| 1
| 4
| 3.37126
| 5
| 2
| 7
| 6
| 0
| 0
| 58.844997
|
CC1(CCc2ccccc2[C@@H](C1)NC(=O)C(=O)Nc3ccc(c(c3)F)F)C
|
C21H22F2N2O2
| 2
| 2
| 4.1233
| 6
| 3
| 2
| 12
| 0
| 0
| 56.547446
|
Cc1cnc(nc1c2ccccc2F)N3CCC(CC3)N(C(C)C)C(=O)C
|
C21H27FN4O
| 0
| 4
| 3.81682
| 6
| 3
| 4
| 12
| 0
| 0
| 60.722411
|
Cc1cc(cc(c1)Oc2ccc(cc2)NC(=O)C(=O)NCCCC(F)(F)F)C
|
C20H21F3N2O3
| 2
| 3
| 4.49294
| 8
| 2
| 6
| 12
| 0
| 0
| 55.479653
|
CC(C)(C)n1cc(cn1)CNc2ccc(cc2)Oc3cccnc3
|
C19H22N4O
| 1
| 5
| 4.4375
| 5
| 3
| 5
| 17
| 0
| 0
| 53.311446
|
CC[C@H](C[NH2+][C@H](C)c1ccc(cc1)SCC)F
|
C14H23FNS+
| 1
| 1
| 3.1711
| 3
| 1
| 7
| 6
| 0
| 1
| 44.533239
|
Cc1cccc(c1OC[C@H](C)NC(=O)C(=O)N2CCC(CC2)c3nnc4n3CCCC4)C
|
C24H33N5O3
| 1
| 6
| 2.52094
| 8
| 4
| 5
| 11
| 0
| 0
| 72.150169
|
CC[C@H](C)c1nnc(n1C[C@]2(CCCS2)C)N3CCO[C@H](C3)C(F)(F)F
|
C17H27F3N4OS
| 0
| 6
| 3.8448
| 9
| 3
| 5
| 5
| 0
| 0
| 57.696411
|
Cc1cncn1CC(=O)N[C@H]2CCN([C@@H]2C)C(=O)c3ccn[nH]3
|
C15H20N6O2
| 2
| 5
| 0.33402
| 8
| 3
| 4
| 10
| 0
| 0
| 47.93986
|
CC[C@@H](C(=O)N[C@H]1CC2(CN(C2)C(=O)COC)OC1)[NH+](C)C
|
C15H28N3O4+
| 2
| 4
| -1.958
| 7
| 2
| 6
| 0
| 0
| 1
| 51.578204
|
Cn1ncc(n1)C(=O)N(C)[C@H](CNC(=O)c2ccccn2)C3CC3
|
C16H20N6O2
| 1
| 6
| 0.4907
| 8
| 3
| 6
| 11
| 0
| 0
| 49.69986
|
Cc1cocc1C(=O)NCC[C@H](C)NC(=O)c2ccnc3c2n[nH]n3
|
C16H18N6O3
| 3
| 6
| 1.19272
| 9
| 3
| 6
| 15
| 0
| 0
| 49.168274
|
Cn1cnc(n1)C(=O)N2CCO[C@]3(C2)CCN(C3)C(=O)c4cc5cn[nH]c5nc4
|
C18H20N8O3
| 1
| 8
| -0.1563
| 11
| 5
| 2
| 15
| 0
| 0
| 56.22186
|
Cc1c(cnn1C)C(=O)N2C[C@@H]3[C@H]2CN(CC3)C(=O)[C@@H]4CC5CCC4CC5
|
C21H30N4O2
| 0
| 4
| 2.22772
| 6
| 6
| 2
| 5
| 0
| 0
| 62.96779
|
C[C@@H]1C[C@]1(C)C(=O)N2CC[C@H]([C@@H]2c3cccnc3)CNC(=O)c4ccc(nc4)c5ccccc5
|
C28H30N4O2
| 1
| 4
| 4.5093
| 6
| 5
| 6
| 18
| 0
| 0
| 75.28779
|
Cc1c2cc(ccc2oc1Cn3c(nnc3N4C[C@H](S[C@H](C4)C)C)C)F
|
C19H23FN4OS
| 0
| 6
| 4.15874
| 7
| 4
| 3
| 15
| 0
| 0
| 57.435239
|
C[C@H](C(=O)N1CC2([C@@H]1C3CCN(CC3)C(=O)C)CCC2)SC
|
C17H28N2O2S
| 0
| 3
| 2.3775
| 5
| 3
| 3
| 0
| 0
| 0
| 55.294204
|
CCOCCOc1ccc(cc1NC(=O)N2CC[C@@H](C[C@H]2C)OC)Cl
|
C18H27ClN2O4
| 1
| 4
| 3.7865
| 7
| 2
| 7
| 6
| 0
| 0
| 57.271411
|
CC[C@H](C)CC(=O)N(C)CCC[NH+](C)[C@H]1CCN(C1=O)C(C)C
|
C18H36N3O2+
| 1
| 2
| 0.7951
| 5
| 1
| 9
| 0
| 0
| 1
| 60.588548
|
Cc1cc(c2c(c1)sc(n2)NC(=O)c3cnn4c3nccc4)C
|
C16H13N5OS
| 1
| 6
| 3.20814
| 7
| 4
| 2
| 20
| 0
| 0
| 46.030309
|
C[NH+]1CCC(CC1)n2ccc(n2)NC(=O)NCc3ccnc(c3)OCc4ccccc4
|
C23H29N6O2+
| 3
| 5
| 2.0284
| 8
| 4
| 7
| 17
| 0
| 1
| 68.020997
|
CCC1(CC1)C(=O)NC[C@@H]2C[C@@H](CCN2C(=O)c3ccsn3)C
|
C17H25N3O2S
| 1
| 4
| 2.6902
| 6
| 3
| 5
| 5
| 0
| 0
| 54.393825
|
Cc1cc(no1)COCC(=O)N2CC[C@H]([C@H](C2)C)C[NH2+]CCCC=C
|
C19H32N3O3+
| 1
| 4
| 1.51382
| 6
| 2
| 10
| 5
| 0
| 1
| 60.483376
|
C[C@H]1C[C@@H]1C(=O)N2CC[C@H]3[C@@H]2C[NH+](CC3)C
|
C13H23N2O+
| 1
| 1
| -0.2221
| 3
| 3
| 1
| 0
| 0
| 1
| 41.218239
|
C[C@@H]1CCCC[NH+]1Cc2ccc(cc2)CNC(=O)N3CCOC[C@@H]3C4CCC4
|
C23H36N3O2+
| 2
| 2
| 2.3544
| 5
| 4
| 5
| 6
| 0
| 1
| 69.388548
|
C[C@H]1CC(CC[C@@H]1NC(=O)N2CCN(C[C@H]2C(C)C)C(=O)OC(C)(C)C)(C)C
|
C22H41N3O3
| 1
| 3
| 4.4881
| 6
| 2
| 2
| 0
| 0
| 0
| 71.764513
|
C[C@@H](C(=O)Nc1c(c2c(s1)CCC2)C#N)N3CC[NH+]4CCC[C@H]4C3
|
C18H25N4OS+
| 2
| 4
| 0.79838
| 6
| 4
| 3
| 5
| 0
| 2
| 56.451825
|
COCCC1(CCS(=O)(=O)CC1)NC(c2cc(c(nc2)Cl)C#N)(F)F
|
C15H18ClF2N3O3S
| 1
| 6
| 2.22948
| 10
| 2
| 6
| 6
| 0
| 1
| 50.302274
|
COCC#CCn1cnc(cc1=O)C2CCC2
|
C13H16N2O2
| 0
| 4
| 1.1606
| 4
| 2
| 3
| 6
| 0
| 0
| 37.352688
|
Cc1cnn(c1C(=O)N2CCNC(=O)[C@@H]2c3c(nc4n3cccc4)C)C
|
C18H20N6O2
| 1
| 6
| 0.99794
| 8
| 4
| 2
| 15
| 0
| 0
| 53.21986
|
CCOC(=O)[C@H](c1ccc(c(c1)F)OC)NC(=O)CCC(C)(C)NC(=O)OC(C)(C)C
|
C22H33FN2O6
| 2
| 6
| 3.6382
| 9
| 1
| 9
| 6
| 0
| 0
| 68.293169
|
Cc1cc(ccc1N(=O)=O)C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C2)C(=O)N
|
C17H21N3O6
| 1
| 6
| 1.17242
| 9
| 2
| 5
| 6
| 0
| 0
| 52.034653
|
CN(C)C(=O)c1ccc(nc1)N2CCN(CC2)c3nnc(s3)C(F)(F)F
|
C15H17F3N6OS
| 0
| 7
| 1.9803
| 11
| 3
| 3
| 11
| 0
| 0
| 49.708481
|
Cc1ccc(cc1)[C@H](CNC(=O)c2cccc3c2CCCN3)[NH+](C)C
|
C21H28N3O+
| 3
| 2
| 1.96872
| 4
| 3
| 5
| 12
| 0
| 1
| 59.732204
|
CN1[C@@H]([C@H](CC1=O)NS(=O)(=O)c2ccc(nc2)OCC(F)(F)F)c3ccc(c(c3)F)F
|
C18H16F5N3O4S
| 1
| 5
| 2.5512
| 13
| 3
| 6
| 12
| 0
| 0
| 54.541688
|
CC(C)(Cn1c(nnc1N2CCC3(C2)CCOCC3)C(=O)Nc4ccccn4)SC
|
C21H30N6O2S
| 1
| 8
| 3.0739
| 9
| 4
| 6
| 11
| 0
| 0
| 68.06779
|
C[C@H](C=C)NC(=O)c1cc(c(s1)Br)S(=O)(=O)N
|
C9H11BrN2O3S2
| 2
| 4
| 1.4623
| 8
| 1
| 4
| 5
| 0
| 0
| 36.630723
|
Cn1c(cc(n1)NC(=O)c2cc(n[nH]2)[C@H]3CCC[NH+]3C)C4CC4
|
C16H23N6O+
| 3
| 4
| 0.6225
| 7
| 4
| 4
| 10
| 0
| 1
| 50.898239
|
CCOC(C)(C)Cn1c(nnc1N2CC(OC(C2)(C)C)(C)C)[C@@H]3CN(CCO3)S(=O)(=O)C
|
C21H39N5O5S
| 0
| 9
| 1.8199
| 11
| 3
| 7
| 5
| 0
| 0
| 75.374927
|
Cc1cc(c(nc1)C(=O)Nc2cc(ccc2N3CCCC3)Br)C
|
C18H20BrN3O
| 1
| 3
| 4.31344
| 5
| 3
| 3
| 12
| 0
| 0
| 52.16786
|
COc1cc(ncn1)N2CCC(CC2)C(=O)N3CCO[C@@]4(C3)CCN(C4)C(=O)C[C@H]5C[C@@H]6CC[C@H]5C6
|
C27H39N5O4
| 0
| 7
| 2.3578
| 9
| 6
| 5
| 6
| 0
| 0
| 82.232927
|
C[C@H](C(C)C)NC(=O)C[NH2+]CCCNC(=O)Cc1cscn1
|
C15H27N4O2S+
| 3
| 4
| -0.084
| 7
| 1
| 10
| 5
| 0
| 1
| 53.307411
|
c1ccc(cc1)[C@@H](C(F)(F)F)NC(=O)NCCCC[NH3+]
|
C13H19F3N3O+
| 3
| 1
| 1.6113
| 7
| 1
| 6
| 6
| 0
| 1
| 41.322067
|
CC(C)[C@@H](C[NH+](C)Cc1ccc(cc1OC)OC)c2ccccc2
|
C21H30NO2+
| 1
| 2
| 3.1583
| 3
| 2
| 8
| 12
| 0
| 1
| 59.66779
|
CC(=C)C[NH+](C)[C@H]1CCN(C1)C(=O)[C@H]2CCc3c([nH]cn3)C2
|
C17H27N4O+
| 2
| 2
| 0.2063
| 5
| 3
| 4
| 5
| 0
| 1
| 53.125411
|
Cc1ccc(c(c1Cl)Cl)c2nnc(o2)[C@H]3CCO[C@@H]3C
|
C14H14Cl2N2O2
| 0
| 4
| 4.24422
| 6
| 3
| 2
| 11
| 0
| 0
| 42.139102
|
C[C@@H](c1nc(cs1)CN(c2ccc(cc2)Br)C3CC3)OC
|
C16H19BrN2OS
| 0
| 4
| 4.782
| 5
| 3
| 6
| 11
| 0
| 0
| 49.781067
|
Cc1cc(n2c3ccccc3nc2c1C#N)N4CCOC[C@@H]4C[C@@H](C)O
|
C20H22N4O2
| 1
| 6
| 2.6437
| 6
| 4
| 3
| 15
| 0
| 0
| 55.873446
|
Cc1ccc(cc1OC)C(=O)N[C@@]2(CCN(C2)C(=O)[C@@H](C)C#N)C
|
C18H23N3O3
| 1
| 4
| 1.8841
| 6
| 2
| 4
| 6
| 0
| 0
| 52.722239
|
CC1(CCC[C@H]1C(=O)NC2CN(C2)C(=O)CCC[NH+]3CCCCC3)C
|
C20H36N3O2+
| 2
| 2
| 0.9887
| 5
| 3
| 6
| 0
| 0
| 1
| 64.108548
|
CC(C)CO[C@H]1CCN(C1)C(=O)[C@@H](c2ccccc2)Oc3ccc(c(c3)F)F
|
C22H25F2NO3
| 0
| 3
| 4.3584
| 6
| 3
| 7
| 12
| 0
| 0
| 60.009825
|
CC[NH+](CC)CCCC1CCN(CC1)C(=O)[C@@]2(Cc3ccccc3C(=O)O2)C
|
C23H35N2O3+
| 1
| 3
| 2.1017
| 5
| 3
| 7
| 6
| 0
| 1
| 68.423755
|
C[C@H](C(=O)NCCN(C)C(=O)c1ccccc1O)[NH+]2CCCCCC2
|
C19H30N3O3+
| 3
| 3
| 0.4278
| 6
| 2
| 6
| 6
| 0
| 1
| 59.14979
|
CC[C@@H](C(=O)NC[C@@H]1CCCCN1C(=O)c2ccc[nH]2)OCC
|
C17H27N3O3
| 2
| 3
| 1.9407
| 6
| 2
| 7
| 5
| 0
| 0
| 53.629411
|
C1CCN([C@@H](C1)[C@@H]2CCC[NH2+]C2)C(=O)NCCOCC(F)(F)F
|
C15H27F3N3O2+
| 2
| 2
| 1.1028
| 8
| 2
| 5
| 0
| 0
| 1
| 50.978411
|
c1ccc(cc1)OCCC(=O)Nc2ccc(cc2)C3(CCC3)NC(=O)c4cccc5c4ccnc5
|
C29H27N3O3
| 2
| 4
| 5.4516
| 6
| 5
| 8
| 23
| 0
| 0
| 74.749411
|
C[C@](CNC(=O)C1CCC1)(C2CC2)NC(=O)c3cnn4c3nccc4
|
C18H23N5O2
| 2
| 5
| 1.5441
| 7
| 4
| 6
| 10
| 0
| 0
| 54.120239
|
C[C@@H]1C[NH+](CC[C@@]1(C(F)(F)F)O)Cc2c(nc3n2ccs3)C(F)(F)F
|
C14H16F6N3OS+
| 2
| 4
| 2.1327
| 11
| 3
| 2
| 9
| 0
| 1
| 45.652688
|
C[C@@](Cc1ccccc1OC)(CO)NC(=O)c2ccc3c(c2)CCO3
|
C20H23NO4
| 2
| 4
| 2.3536
| 5
| 3
| 6
| 12
| 0
| 0
| 54.844239
|
c1cc(c(nc1)N2CCC[C@@H](C2)CCNC(=O)Cn3cncn3)C#N
|
C17H21N7O
| 1
| 7
| 0.96768
| 8
| 3
| 6
| 11
| 0
| 0
| 52.424653
|
Cc1cc(cc(c1C[NH+]2Cc3c(n(cn3)C)[C@@H](C2)COCC[NH+]4CCOCC4)O)OC
|
C23H36N4O4+2
| 3
| 6
| -0.94328
| 8
| 4
| 8
| 11
| 0
| 2
| 72.092548
|
CC(C)(C)OC(=O)N1CCc2ccc(cc2C1)NC(=O)NCC3(CCCCCC3)O
|
C23H35N3O4
| 3
| 4
| 4.1866
| 7
| 3
| 3
| 6
| 0
| 0
| 70.325755
|
c1cc(ncc1C#N)CNC(=O)c2c[nH]cc2c3cc4c(c(c3)Br)OCCO4
|
C20H15BrN4O3
| 2
| 5
| 3.41208
| 8
| 4
| 4
| 17
| 0
| 0
| 55.057895
|
C[C@]1(CCOC1)C(=O)N2CC[C@H](C2)N(C)c3cnc(cn3)F
|
C15H21FN4O2
| 0
| 5
| 1.0794
| 7
| 3
| 3
| 6
| 0
| 0
| 46.963653
|
COC[C@@]1(CCN(C1)C(=O)NCc2ccc(cc2)S(=O)(=O)N3CCOCC3)CO
|
C19H29N3O6S
| 2
| 6
| 0.2479
| 10
| 3
| 7
| 6
| 0
| 0
| 63.788997
|
CC(C)(C)OC(=O)N1CCC(CC1)CNC(=O)Nc2nnc(s2)c3ccccc3OC
|
C21H29N5O4S
| 2
| 7
| 3.9823
| 10
| 3
| 5
| 11
| 0
| 0
| 67.904997
|
Cc1cc(n[nH]1)C(=O)NC2[C@H]3[C@H]2CN(C3)C(=O)c4c(ncn4C)C
|
C16H20N6O2
| 2
| 5
| 0.26044
| 8
| 4
| 3
| 10
| 0
| 0
| 49.69986
|
C[C@@H]1CC[NH+](C[C@@H]1NC(=O)c2ccn(c2)C)CC(=O)N(C)C3CC3
|
C18H29N4O2+
| 2
| 3
| -0.331
| 6
| 3
| 5
| 5
| 0
| 1
| 57.020997
|
CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(=O)NC3CCCCC3
|
C20H24N2O5
| 2
| 5
| 2.8927
| 7
| 3
| 5
| 11
| 0
| 0
| 57.413032
|
C[C@H](c1ccc(c(c1)F)OC)[NH2+]C[C@@H](c2ccc(cc2)OC(C)C)O
|
C20H27FNO3+
| 2
| 3
| 2.9795
| 5
| 2
| 8
| 12
| 0
| 1
| 57.266411
|
Cc1ccc(nn1)N2CCOC[C@]3(C2)CCC[NH+](C3)Cc4c(cc([nH]4)c5ccc[nH]5)OC
|
C24H33N6O2+
| 3
| 5
| 1.81872
| 8
| 5
| 5
| 16
| 0
| 1
| 72.448169
|
CCCc1c(cco1)C(=O)NOC2CC[NH+](CC2)C
|
C14H23N2O3+
| 2
| 3
| 0.5706
| 5
| 2
| 5
| 5
| 0
| 1
| 44.582239
|
c1ccc2c(c1)CC[C@@H](O2)C(=O)N3CC[C@H]4CO[C@H]([C@H]4C3)CNC(=O)c5cc6cn[nH]c6cn5
|
C25H27N5O4
| 2
| 6
| 1.945
| 9
| 6
| 4
| 16
| 0
| 0
| 70.711411
|