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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C/C(=C/c1cccc(c1)Cl)/C(=O)N2CCC[C@](C2)(C)C#N
|
C17H19ClN2O
| 0
| 2
| 3.89558
| 4
| 2
| 2
| 6
| 0
| 0
| 47.771067
|
C[C@@H](CCc1ccc(cc1)OC)NC(=O)C(=O)Nc2ccc(c(c2)OC)C(=O)OC
|
C22H26N2O6
| 2
| 6
| 2.5664
| 8
| 2
| 8
| 12
| 0
| 0
| 63.068618
|
C[C@@H](CN(C)C(=O)CC1(CC1)C)NC(=O)c2c(ccs2)C3CC3
|
C18H26N2O2S
| 1
| 3
| 3.3924
| 5
| 3
| 7
| 5
| 0
| 0
| 55.720618
|
CCCOc1cccnc1C(=O)N2CC[C@@H]([C@H](C2)C[NH2+]CC#C)C
|
C19H28N3O2+
| 1
| 3
| 1.1652
| 5
| 2
| 7
| 6
| 0
| 1
| 57.014204
|
Cc1cc(cc(c1OC(F)F)C)C(=O)N2CC[NH+]([C@H]([C@H]2C)C)C
|
C17H25F2N2O2+
| 1
| 2
| 1.65234
| 6
| 2
| 3
| 6
| 0
| 1
| 51.507825
|
CN(CCc1cnccn1)c2nnc(n2CC(=C)Cl)c3cccc(c3)Cl
|
C18H18Cl2N6
| 0
| 6
| 3.8199
| 8
| 3
| 7
| 17
| 0
| 0
| 54.642274
|
C[C@@H](CS(=O)(=O)C)N(C)C(=O)NCCCF
|
C9H19FN2O3S
| 1
| 3
| 0.4205
| 7
| 0
| 6
| 0
| 0
| 0
| 36.572067
|
COC1(CCOCC1)CNC(=O)C(=O)N2CC[C@H](C2)NC(=O)N
|
C14H24N4O5
| 3
| 5
| -1.4326
| 9
| 2
| 4
| 0
| 0
| 0
| 49.053032
|
Cc1ccc(c(c1)C[NH2+]C[C@H](CN(C)C(=O)c2ccsn2)O)OC
|
C17H24N3O3S+
| 2
| 5
| 0.65662
| 7
| 2
| 8
| 11
| 0
| 1
| 54.529032
|
COc1cc(cc(c1)C(F)(F)F)C(=O)N2CC3(C2)CCCN3C(=O)/C=C/c4cccnc4
|
C23H22F3N3O3
| 0
| 4
| 3.6394
| 9
| 4
| 4
| 12
| 0
| 0
| 62.526446
|
CCn1cc(c(n1)C)C(=O)N2CCS(=O)(=O)[C@@H]3[C@@H]2CCCC3
|
C15H23N3O3S
| 0
| 5
| 1.39322
| 7
| 3
| 2
| 5
| 0
| 0
| 50.342239
|
Cc1c(ccc2c1OCCO2)C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CCN(C5)C(=O)OC(C)(C)C
|
C27H37N3O6
| 1
| 6
| 3.27502
| 9
| 5
| 3
| 6
| 0
| 0
| 80.303341
|
C[C@]1(CCOC1)c2nc(no2)c3cccc(c3)C4OCCO4
|
C16H18N2O4
| 0
| 6
| 2.46
| 6
| 4
| 3
| 11
| 0
| 0
| 45.570274
|
Cc1cc(ccc1NC(=O)[C@H]2C[C@@H]2c3ccc(c(c3)Cl)Cl)S(=O)(=O)CCO
|
C19H19Cl2NO4S
| 2
| 4
| 3.81002
| 8
| 3
| 6
| 12
| 0
| 0
| 57.677067
|
CCCc1c(cnn1C)C(=O)N2C[C@H]3CC[C@H]2[C@H](C3)C[NH2+]CCOC
|
C19H33N4O2+
| 1
| 4
| 0.8231
| 6
| 4
| 8
| 5
| 0
| 1
| 61.448169
|
CC(C)(C)OC(=O)NCC[C@H]1CCCN(C1)C(=O)Cc2ccccc2C#C
|
C22H30N2O3
| 1
| 3
| 3.3638
| 5
| 2
| 5
| 6
| 0
| 0
| 63.32979
|
CCOc1ccc(cc1)C(=O)NCC(=O)N(CC(C)C)C2CCCC2
|
C20H30N2O3
| 1
| 3
| 3.2423
| 5
| 2
| 8
| 6
| 0
| 0
| 59.80979
|
CC(=C)C[NH2+][C@@H]1CN(C[C@H]1c2cncn2C)C(=O)c3c[nH+]c4n3CCC4
|
C19H28N6O+2
| 1
| 4
| -0.2704
| 7
| 4
| 5
| 10
| 0
| 2
| 59.512204
|
C1CCC(C1)[C@@H](C[C@@H]2CCCN(C2)C(=O)C3=CCCC3)[NH2+]CCO
|
C20H35N2O2+
| 2
| 2
| 1.8399
| 4
| 3
| 7
| 0
| 0
| 1
| 62.341755
|
c1cc(cnc1)[C@H]2[C@@H](CCN2C(=O)c3ccc(cc3)C(F)(F)F)CNC(=O)c4ccc(cc4F)O
|
C25H21F4N3O3
| 2
| 4
| 4.5785
| 10
| 4
| 5
| 18
| 0
| 0
| 65.936653
|
CCC[NH+]1CC[C@@H](C1)C[NH2+]Cc2c(nco2)C
|
C13H25N3O+2
| 2
| 2
| -0.63878
| 4
| 2
| 6
| 5
| 0
| 2
| 43.651825
|
COc1ccc(cc1)C(=O)N2CC[C@H]([C@H]2c3cccnc3)CNC(=O)[C@H]4C[C@@H]4F
|
C22H24FN3O3
| 1
| 4
| 2.7678
| 7
| 4
| 6
| 12
| 0
| 0
| 60.986032
|
CC(=O)N(C)CCNC(=O)c1ccc(cc1)C(F)F
|
C13H16F2N2O2
| 1
| 2
| 1.8323
| 6
| 1
| 5
| 6
| 0
| 0
| 38.466688
|
Cc1ccc(cc1C)OCc2nnc(n2CC3(CCC3)O)N4CCC[C@@H](C4)C(=O)OC
|
C23H32N4O4
| 1
| 8
| 2.77834
| 8
| 4
| 7
| 11
| 0
| 0
| 69.425376
|
Cc1cnc(s1)[C@@H](C)NC(=O)Nc2cccc(c2)CC(=O)OC(C)(C)C
|
C19H25N3O3S
| 2
| 5
| 4.21842
| 7
| 2
| 5
| 11
| 0
| 0
| 58.715825
|
c1cc(ccc1[C@H]2CC[C@@H](C2)NC(=O)C(=O)NC3CC[NH+](CC3)Cc4ccncc4)F
|
C24H30FN4O2+
| 3
| 3
| 1.3367
| 7
| 4
| 5
| 12
| 0
| 1
| 68.80479
|
c1cnc(cc1C(=O)NCCC[NH2+]CC2CCCCC2)C(F)(F)F
|
C17H25F3N3O+
| 2
| 2
| 2.364
| 7
| 2
| 7
| 6
| 0
| 1
| 52.362825
|
CSc1cc(ccn1)CNC(=O)N2CCC[C@@H](C2)[C@@H]3CC[NH2+]C3
|
C17H27N4OS+
| 2
| 3
| 1.3084
| 6
| 3
| 4
| 6
| 0
| 1
| 56.025411
|
CC[C@H](c1cccc(c1C)F)Oc2c(=O)c3c(cc(cc3oc2c4c(cccc4O)O)O)[O-]
|
C25H20FO7-
| 3
| 7
| 4.62802
| 8
| 4
| 5
| 23
| 1
| 0
| 63.50686
|
c1cc2c(=O)cc(oc2c(c1)NC(=O)c3ccc(cn3)N4CCCCC4)c5n[n-]nn5
|
C21H18N7O3-
| 1
| 8
| 2.2398
| 10
| 5
| 4
| 22
| 3
| 0
| 59.068274
|
C[C@H](CCN1CCCc2c1cccc2C(=O)N)OCc3ccccc3
|
C21H26N2O2
| 1
| 3
| 3.5335
| 4
| 3
| 7
| 12
| 0
| 0
| 58.100618
|
C[C@]1(CCN(C[C@@H]1F)C(=O)c2ccc3cc[nH]c3n2)O
|
C14H16FN3O2
| 2
| 3
| 1.4979
| 6
| 3
| 1
| 10
| 0
| 0
| 40.769688
|
Cc1ccc(cc1)N(C)[C@H]2CCCN(C2)C(=O)c3ccc(c(c3O)O)C
|
C21H26N2O3
| 2
| 4
| 3.45564
| 5
| 3
| 3
| 12
| 0
| 0
| 58.902618
|
CCC1(CCN(CC1)C(=O)Nc2c(c(cs2)CC(C)C)C(=O)OC)O
|
C18H28N2O4S
| 2
| 5
| 3.502
| 7
| 2
| 5
| 5
| 0
| 0
| 58.658204
|
COc1ccc(cc1)CN2CC[C@@H](C2=O)NC(=O)[C@@H]3C[C@H]3c4ccccc4C(F)(F)F
|
C23H23F3N2O3
| 1
| 3
| 3.7348
| 8
| 4
| 6
| 12
| 0
| 0
| 62.093239
|
C/C(=N/OCC(=O)NCc1cc(cc(c1)F)F)/c2ccc(cc2)NC(=O)C
|
C19H19F2N3O3
| 2
| 4
| 2.9802
| 8
| 2
| 7
| 12
| 0
| 0
| 52.929067
|
COc1cccc(c1)[C@@H](C2CCN(CC2)C(=O)c3ccc(c(c3F)F)F)O
|
C20H20F3NO3
| 1
| 3
| 3.6983
| 7
| 3
| 4
| 12
| 0
| 0
| 53.71286
|
CCc1c(nnc(n1)N[C@@H](CNC(=O)c2cocc2C)C3CC3)CC
|
C18H25N5O2
| 2
| 6
| 2.51832
| 7
| 3
| 8
| 11
| 0
| 0
| 55.453825
|
CCN(Cc1ccc(c(c1)OC)OC)C(=O)CO/N=C\c2ccc(cc2)Cl
|
C20H23ClN2O4
| 0
| 5
| 3.7564
| 7
| 2
| 9
| 12
| 0
| 0
| 58.124239
|
c1cc(cnc1)OCC(=O)N2[C@@H]3CC[C@H]2C[C@H](C3)NC(=O)c4c(cncc4F)F
|
C20H20F2N4O3
| 1
| 5
| 2.0856
| 9
| 4
| 5
| 12
| 0
| 0
| 56.45586
|
C[C@@H](c1ccccn1)C(=O)N2CC[C@]3(C2)CN(CCO3)C(=O)c4c(cc(cn4)F)F
|
C21H22F2N4O3
| 0
| 5
| 2.002
| 9
| 4
| 3
| 12
| 0
| 0
| 59.549446
|
C[C@@H](CN1CCCC[C@](C1)(C[NH3+])O)C(F)(F)F
|
C11H22F3N2O+
| 2
| 2
| 0.6437
| 6
| 1
| 3
| 0
| 0
| 2
| 38.702446
|
Cc1ccncc1CC(=O)N[C@@]2(CC[NH+](C2)Cc3cnc(nc3)C)C
|
C19H26N5O+
| 2
| 4
| 0.39464
| 6
| 3
| 5
| 12
| 0
| 1
| 57.078618
|
C[C@H](c1ccc(c(c1)Cl)Cl)N(C)C(=O)NCC2(CCOCC2)[NH+](C)C
|
C18H28Cl2N3O2+
| 2
| 2
| 2.3895
| 7
| 2
| 5
| 6
| 0
| 1
| 59.614204
|
COc1ccc(c(c1)S(=O)(=O)N2CC[NH+]3C[C@@H](C[C@H]3C2)Oc4cncnc4)Cl
|
C18H22ClN4O4S+
| 1
| 6
| 0.2477
| 10
| 4
| 5
| 12
| 0
| 1
| 59.037446
|
CCC[C@@H]1C[C@H]1C(=O)NC[C@@H]2CN(CCCO2)C(=O)c3c(cco3)CC
|
C20H30N2O4
| 1
| 4
| 2.6255
| 6
| 3
| 7
| 5
| 0
| 0
| 60.61179
|
C=CCOC[C@H](C[NH+]1CCN(CC1)c2nnc(s2)C(F)(F)F)O
|
C13H20F3N4O2S+
| 2
| 6
| -0.1747
| 10
| 2
| 7
| 5
| 0
| 1
| 46.79086
|
CC[C@@H]1C[C@@H](CN1c2nnc(n2CC3(CC3)CC)Cc4ccccc4C)C
|
C23H34N4
| 0
| 4
| 4.99232
| 4
| 4
| 7
| 11
| 0
| 0
| 67.550962
|
CC(C)(C)c1c(cn(n1)c2ccccc2)C[NH2+]Cc3ccc(cc3)OC4CC[NH+](CC4)C
|
C27H38N4O+2
| 2
| 3
| 2.4893
| 5
| 4
| 7
| 17
| 0
| 2
| 78.060134
|
C[C@@H]1[C@H](CC[NH+]1Cc2ccn(n2)C)NC(=O)c3cnc(cn3)N(C)C
|
C17H26N7O+
| 2
| 6
| -0.7482
| 8
| 3
| 5
| 11
| 0
| 1
| 55.758618
|
CC(C)OCc1c(n(c(=O)n1C)CC2=CCCOC2)[O-]
|
C14H21N2O4-
| 0
| 6
| 0.5321
| 6
| 2
| 5
| 5
| 1
| 0
| 44.050653
|
Cc1c(sc(n1)NC(=O)Cc2cncn2Cc3ccccc3)Cc4c(cccc4F)F
|
C23H20F2N4OS
| 1
| 5
| 4.74652
| 8
| 4
| 7
| 22
| 0
| 0
| 63.03186
|
CC[C@@H]1C[C@H]1C(=O)N2C[C@@H]([C@H](C2)O)N(C)C(=O)C(=C3CCCC3)F
|
C18H27FN2O3
| 1
| 3
| 1.8602
| 6
| 3
| 4
| 0
| 0
| 0
| 54.846411
|
c1cc(c2c(c1)OCO2)C[NH2+][C@@H](Cc3ccn[nH]3)C(=O)[O-]
|
C14H15N3O4
| 2
| 5
| -1.437
| 7
| 3
| 6
| 11
| 1
| 1
| 41.149895
|
Cc1cc(n[nH]1)CC(=O)N2C[C@H]([C@H](C2)CNC(=O)CCC3CCC3)C
|
C19H30N4O2
| 2
| 3
| 2.05162
| 6
| 3
| 7
| 5
| 0
| 0
| 59.44779
|
CC[C@H]1CCCN(C1)c2nnc(n2CCc3cnn(c3)c4ccccc4)CC(C)C
|
C24H34N6
| 0
| 6
| 4.5314
| 6
| 4
| 8
| 16
| 0
| 0
| 71.510962
|
C[C@@]1(CCCCN(C1)S(=O)(=O)c2cc(ccc2OC)Br)O
|
C14H20BrNO4S
| 1
| 4
| 2.3833
| 7
| 2
| 3
| 6
| 0
| 0
| 48.23386
|
Cc1ccc(cc1C(=O)N2[C@@H]3CC[C@H]2C[C@H](C3)NC(=O)c4ccc(nc4F)F)F
|
C21H20F3N3O2
| 1
| 3
| 3.37292
| 8
| 4
| 3
| 12
| 0
| 0
| 56.87086
|
C[C@H](CC(=O)N(C)[C@@H](C)CNC(=O)C1CN(C1)C(=O)C)SC
|
C15H27N3O3S
| 1
| 4
| 0.5694
| 7
| 1
| 7
| 0
| 0
| 0
| 53.009411
|
c1c[nH]cc1C(=O)N2CCC[C@H](C2)Nc3cncc(n3)C#N
|
C15H16N6O
| 2
| 5
| 1.39308
| 7
| 3
| 3
| 11
| 0
| 0
| 44.470688
|
c1ccc(cc1)CC(=O)N2CC[C@]3([C@@H]2CCC3)NC(=O)C4CC=CC4
|
C21H26N2O2
| 1
| 2
| 2.8351
| 4
| 4
| 4
| 6
| 0
| 0
| 58.100618
|
CCOC(=O)[C@](C)(CNc1ccc(nn1)OCC(F)(F)F)O
|
C12H16F3N3O4
| 2
| 7
| 1.1437
| 10
| 1
| 7
| 6
| 0
| 0
| 39.967688
|
C[C@]1(CCC[C@H]1NC(=O)Nc2ccc(nc2)N3CCCCC3)CO
|
C18H28N4O2
| 3
| 4
| 2.7445
| 6
| 3
| 4
| 6
| 0
| 0
| 56.354204
|
c1cc2c(cc1Br)[C@H](CS2)NC(=O)c3cc(cnc3)F
|
C14H10BrFN2OS
| 1
| 3
| 3.56
| 6
| 3
| 2
| 12
| 0
| 0
| 40.81693
|
CCC(C)(C)NC(=O)[C@H](C)[NH2+][C@@H]1CN(C[C@H]1C)C(=O)C(=O)C(C)(C)C
|
C19H36N3O3+
| 2
| 3
| 0.7052
| 6
| 1
| 6
| 0
| 0
| 1
| 63.150548
|
Cc1cc(on1)C[NH+](C)[C@@H]2CCN(C2)C(=O)CS(=O)(=O)C(C)C
|
C15H26N3O4S+
| 1
| 5
| -0.57818
| 8
| 2
| 6
| 5
| 0
| 1
| 53.144618
|
C[C@H]1CN(C[C@H](O1)C2CC2)c3c4c(ncn3)n(nn4)C
|
C13H18N6O
| 0
| 7
| 0.762
| 7
| 4
| 2
| 10
| 0
| 0
| 42.284274
|
c1cc(cc(c1)OC2CCCC2)NC(=O)C(=O)N3CCC(CC3)(C#N)F
|
C19H22FN3O3
| 1
| 4
| 2.80078
| 7
| 3
| 3
| 6
| 0
| 0
| 54.372446
|
C1CN(CCC12C[C@@H]2NC(=O)C(F)F)C(=O)[C@H]3C[C@@H]3C(F)F
|
C14H18F4N2O2
| 1
| 2
| 1.65
| 8
| 3
| 4
| 0
| 0
| 0
| 42.674274
|
CC1(CCCC[C@H]1Nc2cncc(n2)n3cncn3)C
|
C14H20N6
| 1
| 6
| 2.438
| 6
| 3
| 3
| 11
| 0
| 0
| 44.57586
|
C[C@H]([C@@H]1CN(CCO1)C(=O)C)[NH2+]CC(=O)N(C)c2nccs2
|
C14H23N4O3S+
| 1
| 5
| -0.6949
| 8
| 2
| 5
| 5
| 0
| 1
| 49.682239
|
Cc1ccc(cn1)NC(=O)C(=O)N[C@H]2CCCc3c2[nH]nc3
|
C15H17N5O2
| 3
| 4
| 1.24542
| 7
| 3
| 2
| 11
| 0
| 0
| 44.839481
|
C[C@@H]1CN(CC2(O1)CCC2)c3nnnn3CC[C@H]4CCCCO4
|
C16H27N5O2
| 0
| 7
| 1.7801
| 7
| 4
| 4
| 5
| 2
| 0
| 53.267411
|
Cc1cc(cc(c1Br)Cl)C(=O)N2CC[C@H](C2)C3CCOCC3
|
C17H21BrClNO2
| 0
| 2
| 4.29962
| 5
| 3
| 2
| 6
| 0
| 0
| 51.856653
|
CC(C)(C#N)c1nc(no1)c2ccccc2OC(F)(F)F
|
C13H10F3N3O2
| 0
| 5
| 3.43638
| 8
| 2
| 3
| 11
| 0
| 0
| 36.12293
|
CCN([C@H](C)CS(=O)(=O)CC)C(=O)/C(=C(/C)\C1CC1)/F
|
C14H24FNO3S
| 0
| 3
| 2.3116
| 6
| 1
| 7
| 0
| 0
| 0
| 47.606032
|
C[C@H](c1cc(ccc1Cl)Cl)NC(=O)C(=O)Nc2ccccc2CSC
|
C18H18Cl2N2O2S
| 2
| 3
| 4.6723
| 7
| 2
| 5
| 12
| 0
| 0
| 54.746274
|
CC[C@@H]1CN(CC[C@@H]1[NH3+])C(=O)NCc2ccccc2OC3CCCC3
|
C20H32N3O2+
| 2
| 2
| 2.56
| 5
| 3
| 5
| 6
| 0
| 1
| 61.441376
|
CC(C)C#CC(=O)N1CCC[C@@H]2[C@H]1CCN2c3c4c(ncn3)CCC4
|
C20H26N4O
| 0
| 4
| 2.1944
| 5
| 4
| 1
| 6
| 0
| 0
| 57.738618
|
C[C@]1(N(CCS1)C(=O)CN(C)C(=O)C2CC2)Cc3ccccc3
|
C18H24N2O2S
| 0
| 3
| 2.3891
| 5
| 3
| 5
| 6
| 0
| 0
| 54.387032
|
CC[NH2+][C@H](C)C(=O)Nc1ccc(c(c1)F)OC2CCCC2
|
C16H24FN2O2+
| 2
| 2
| 2.0574
| 5
| 2
| 6
| 6
| 0
| 1
| 48.524032
|
CN(C)c1c(cc2c(n1)CC[NH+](CC2)Cc3cc(ccc3Cl)F)C(=O)OC
|
C20H24ClFN3O2+
| 1
| 4
| 1.9104
| 7
| 3
| 4
| 12
| 0
| 1
| 58.844032
|
CC(C)CNC(=O)C[C@H]1CC2(CC[NH+](CC2)CCC3CC3)Oc4c1cccc4
|
C24H37N2O2+
| 2
| 2
| 2.9326
| 4
| 4
| 7
| 6
| 0
| 1
| 70.715341
|
Cc1ccc(cn1)C(=O)NC2[C@@H]3[C@@H]2CN(C3)C(=O)Cc4cscn4
|
C17H18N4O2S
| 1
| 5
| 1.27582
| 7
| 4
| 4
| 11
| 0
| 0
| 50.826274
|
Cc1nnc(n1CC(=C)C)N2CCO[C@@]3(C2)CCO[C@H]3C
|
C15H24N4O2
| 0
| 6
| 1.54682
| 6
| 3
| 3
| 5
| 0
| 0
| 48.407032
|
Cc1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)Cl)F)C(=O)[O-])[O-]
|
C18H16ClFN2O7S2-2
| 0
| 7
| -0.08018
| 13
| 3
| 5
| 12
| 2
| 0
| 58.699688
|
CS(=O)(=O)NCCc1ccc(cc1)C(=O)Nc2[nH]nc(n2)SCCO
|
C14H19N5O4S2
| 4
| 7
| 0.2331
| 11
| 2
| 9
| 11
| 0
| 0
| 51.817067
|
C[C@@H]1C[NH+]=C(S1)N2CCN(CC2)C(=O)[C@H](CC3CCCCC3)NC(=O)OC(C)(C)C
|
C22H39N4O3S+
| 2
| 5
| 1.5662
| 8
| 3
| 4
| 0
| 0
| 2
| 74.430927
|
CC(C)C(=O)Nc1ccc(cc1)NC(=O)C(=O)N(C)CC(=O)Nc2cccc(c2)Cl
|
C21H23ClN4O4
| 3
| 4
| 2.9701
| 9
| 2
| 6
| 12
| 0
| 0
| 62.084239
|
Cc1cc(ccc1NC(=O)C)NC(=O)c2c(nc(s2)c3c(noc3C)C)C
|
C19H20N4O3S
| 2
| 6
| 4.24248
| 8
| 3
| 4
| 16
| 0
| 0
| 56.48186
|
Cc1cnoc1C(=O)NC[C@H]2[C@H]3CN(CC[C@H]3CO2)C(=O)CC[NH+]4CCCCC4
|
C21H33N4O4+
| 2
| 5
| 0.03522
| 8
| 4
| 6
| 5
| 0
| 1
| 66.572169
|
c1ccc(cc1)C[C@@H]2CCN(C2)C(=O)c3cc(cc4c3nccn4)F
|
C20H18FN3O
| 0
| 3
| 3.4737
| 5
| 4
| 3
| 17
| 0
| 0
| 51.861274
|
C[C@@H]1[C@H](CCN1c2ccnc(n2)C(=O)OC)NC(=O)c3ccnnc3
|
C16H18N6O3
| 1
| 8
| 0.4504
| 9
| 3
| 4
| 12
| 0
| 0
| 49.168274
|
CC[C@H](CNC(=O)CO[C@@H]1CCOC1)Nc2ccc(nn2)C
|
C15H24N4O3
| 2
| 6
| 0.89722
| 7
| 2
| 8
| 6
| 0
| 0
| 49.209032
|
CC[C@@H](C(=O)NCCCCCCNc1c2c(noc2ncn1)C)OC
|
C17H27N5O3
| 2
| 7
| 2.43972
| 8
| 2
| 11
| 10
| 0
| 0
| 55.829411
|
C[C@H]1CN(CC[C@@H]1NC(=O)CCC2CC2)C(=O)c3cc4c([nH]3)cco4
|
C19H25N3O3
| 2
| 3
| 2.9179
| 6
| 4
| 5
| 9
| 0
| 0
| 55.815825
|
C[C@H](C(=O)Nc1cccc(c1)S(=O)(=O)Nc2ccccc2)NC(=O)c3cccc(c3Cl)Cl
|
C22H19Cl2N3O4S
| 3
| 4
| 4.5512
| 10
| 3
| 7
| 18
| 0
| 0
| 65.157067
|
CCc1c(cnn1CC(C)C)NC(=O)c2ccn3cc([nH+]c3c2)C
|
C18H24N5O+
| 1
| 4
| 2.72902
| 6
| 3
| 5
| 15
| 0
| 1
| 53.985032
|
Cc1cnccc1c2cccc(c2)C(=O)N[C@H](C)CCCC(C)(C)O
|
C21H28N2O2
| 2
| 3
| 4.11652
| 4
| 2
| 7
| 12
| 0
| 0
| 59.434204
|
CCC[C@H](CC)C(=O)NC[C@]1(CCCN(C1)c2cc(ncn2)F)C
|
C18H29FN4O
| 1
| 4
| 3.1647
| 6
| 2
| 7
| 6
| 0
| 0
| 56.775997
|