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#CC[NH2+][C@H]1C[C@@H](C1)NC(=O)[C@H]2[C@H](CC2)C(=O)N
|
C13H20N3O2+
| 3
| 2
| -1.6583
| 5
| 2
| 5
| 0
| 0
| 1
| 41.11986
|
CC(C)(CC(=O)N[C@H](CC(=O)[O-])c1ccc(cc1)SC)c2ccccc2
|
C21H24NO3S-
| 1
| 4
| 3.0737
| 5
| 2
| 8
| 12
| 1
| 0
| 59.369032
|
Cc1ccc(cc1F)CNC(=O)C[NH2+]CCNC(=O)c2cocn2
|
C16H20FN4O3+
| 3
| 4
| -0.26828
| 8
| 2
| 8
| 11
| 0
| 1
| 48.85886
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(COC(=O)[C@@H](N)Cc3ccccc3)nn1)CC2
|
C32H34N4O7
| 1
| 11
| 3.4885
| 11
| 5
| 10
| 24
| 0
| 1
| 89.004962
|
CCC(=O)N1CC[C@](C1)(C)NC(=O)c2cc(=O)[nH]c(n2)C3CC3
|
C16H22N4O3
| 2
| 4
| 0.7781
| 7
| 3
| 4
| 6
| 0
| 0
| 49.635446
|
CCc1c(c(n(n1)C)CC)CNC(=O)C(=O)NC[C@@H]2CC[C@@H](O2)C(=O)N(C)C
|
C19H31N5O4
| 2
| 6
| -0.0869
| 9
| 2
| 7
| 5
| 0
| 0
| 62.818583
|
Cc1cc(sc1Br)C(=O)O[C@@H](C)c2ccccc2
|
C14H13BrO2S
| 0
| 3
| 4.73702
| 4
| 2
| 3
| 11
| 0
| 0
| 40.862309
|
Cn1cc(c2c1nccc2)C(=O)N3CCCC[C@@H]3C4CCN(CC4)C(=O)c5ccc(cc5)C(=O)N
|
C27H31N5O3
| 1
| 5
| 3.2193
| 8
| 5
| 4
| 16
| 0
| 0
| 76.096583
|
CC(C)(C)OC(=O)NC[C@@H]1CN(CC[C@@H]1C(F)(F)F)c2cc[nH+]cc2F
|
C17H24F4N3O2+
| 1
| 3
| 3.1693
| 9
| 2
| 3
| 6
| 0
| 1
| 53.055032
|
CNS(=O)(=O)c1ccc(cn1)C(=O)N[C@@H](C[C@H]2CCCO2)CO
|
C14H21N3O5S
| 3
| 6
| -0.3505
| 9
| 2
| 7
| 6
| 0
| 0
| 48.852653
|
COc1ccc(cc1)OCCSc2nc(ns2)C3CC3
|
C14H16N2O2S2
| 0
| 6
| 3.5952
| 6
| 3
| 7
| 11
| 0
| 0
| 44.912688
|
CN(CCOc1ccc(cc1)Cl)C(=O)[C@H]2CCCN2C(=O)OCC(F)(F)F
|
C17H20ClF3N2O4
| 0
| 4
| 3.3405
| 10
| 2
| 6
| 6
| 0
| 0
| 52.51486
|
c1ccc(cc1)c2cc([nH]n2)C(=O)N3CCCC[C@H]3c4cc(n[nH]4)NC(=O)CC[C@H]5CCOC5
|
C25H30N6O3
| 3
| 5
| 3.9224
| 9
| 5
| 7
| 16
| 0
| 0
| 73.00979
|
C[C@@H](CNC(=O)CNC(=O)Cc1cccc2c1cccc2)Oc3ccccc3
|
C23H24N2O3
| 2
| 3
| 3.0822
| 5
| 3
| 8
| 17
| 0
| 0
| 61.089032
|
C[C@H]1CN(CC[NH+]1CCOC)C(=O)c2cccc3c2OCO3
|
C16H23N2O4+
| 1
| 4
| -0.2091
| 6
| 3
| 4
| 6
| 0
| 1
| 48.904239
|
C[NH2+][C@@H]1CCN(C1)C(=O)[C@@H]2[C@@H]3[C@@H]2C(=O)CC3
|
C12H19N2O2+
| 1
| 2
| -0.9944
| 4
| 3
| 2
| 0
| 0
| 1
| 37.593067
|
CCCn1c(ccn1)NC(=O)C(=O)N[C@H]2CC(=O)N([C@@H]2c3ccc(c(c3)F)Cl)C(C)C
|
C21H25ClFN5O3
| 2
| 5
| 2.8909
| 10
| 3
| 6
| 11
| 0
| 0
| 64.272825
|
CC[C@H]1C[C@@H](C[C@H]([NH2+]1)CC)[NH+]2CCN(CC2)c3ccccc3C(=O)OC
|
C21H35N3O2+2
| 2
| 3
| 0.4611
| 5
| 3
| 5
| 6
| 0
| 2
| 65.201755
|
CN(CCNC(=O)c1cn[nH]n1)C(=O)c2cc(on2)COC
|
C12H16N6O4
| 2
| 7
| -0.5589
| 10
| 2
| 7
| 10
| 0
| 0
| 41.596688
|
Cc1ccc(cc1)[C@H](C[NH2+]Cc2c(cccc2F)F)N3CCCC3
|
C20H25F2N2+
| 1
| 1
| 3.17372
| 4
| 3
| 6
| 12
| 0
| 2
| 55.183825
|
CC(C)(CC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)c3ccc(nc3F)Br)O
|
C18H23BrFN3O3
| 2
| 4
| 2.396
| 8
| 3
| 4
| 6
| 0
| 0
| 56.329239
|
c1cc(ccc1CNC(=O)c2cnn(c2)CC3CC3)COCC(F)(F)F
|
C18H20F3N3O2
| 1
| 4
| 3.302
| 8
| 3
| 8
| 11
| 0
| 0
| 51.59086
|
CN1[C@@H]([C@H](CCC1=O)COC(=O)CN(C)S(=O)(=O)C)c2ccc(cc2)C(F)(F)F
|
C18H23F3N2O5S
| 0
| 5
| 2.0495
| 11
| 2
| 6
| 6
| 0
| 0
| 57.797239
|
Cc1ccc(cc1N(=O)=O)C(=O)O[C@@H](C)c2nc3ccccc3o2
|
C17H14N2O5
| 0
| 6
| 3.96242
| 7
| 3
| 4
| 16
| 0
| 0
| 45.465102
|
c1ccc(cc1)C[NH+]2CCC[C@@H]2CNC(=O)[C@H](c3ccccc3)Oc4ccccc4
|
C26H29N2O2+
| 2
| 2
| 3.1704
| 4
| 4
| 8
| 18
| 0
| 1
| 68.900997
|
Cc1c(sc(n1)c2ccc(cc2)Cl)[C@@H](C)NC(=O)N(C)[C@@H](C)c3ccccn3
|
C21H23ClN4OS
| 1
| 4
| 5.63052
| 7
| 3
| 5
| 17
| 0
| 0
| 62.578239
|
C[C@@]1(CCN(C1)C(=O)c2cccnc2Br)C(=O)N
|
C12H14BrN3O2
| 1
| 3
| 1.1816
| 6
| 2
| 2
| 6
| 0
| 0
| 38.409102
|
Cc1ccccc1CC[NH+](C)CN2C[C@H](CC2=O)CNC(=O)OC(C)(C)C
|
C21H34N3O3+
| 2
| 3
| 1.38292
| 6
| 2
| 7
| 6
| 0
| 1
| 65.336962
|
Cn1cc(nn1)C(=O)NCc2ccc(cc2F)CNC(=O)C3CCC3
|
C17H20FN5O2
| 2
| 5
| 1.3005
| 8
| 3
| 6
| 11
| 0
| 0
| 50.91686
|
CCOc1cccc2c1c(c[nH]2)CC(=O)Nc3cccc(c3)CS(=O)(=O)C(C)(C)C
|
C23H28N2O4S
| 2
| 4
| 4.4611
| 7
| 3
| 7
| 16
| 0
| 0
| 67.458204
|
CCCCOCCNC(=O)c1cn(nc1c2ccccc2)CC
|
C18H25N3O2
| 1
| 4
| 3.1165
| 5
| 2
| 9
| 11
| 0
| 0
| 53.253825
|
Cc1c(cc(o1)[C@@H](C)[NH+]2CCN(CC2)c3cc(ccn3)C#N)C(=O)OC
|
C19H23N4O3+
| 1
| 6
| 1.1074
| 7
| 3
| 4
| 11
| 0
| 1
| 55.582239
|
CCCC[NH+]1CCC(=CC1)CCNC(=O)c2c(cc[nH]2)C
|
C17H28N3O+
| 3
| 1
| 1.45812
| 4
| 2
| 7
| 5
| 0
| 1
| 52.692204
|
C[C@@H](c1nncn1C)[NH+]2CCC[C@@H](C2)NC(=O)c3cc(n(n3)C)OC
|
C16H26N7O2+
| 2
| 7
| -0.9045
| 9
| 3
| 5
| 10
| 0
| 1
| 54.800618
|
c1ccc(cc1)CC(=O)NCC(=O)NCCCN2CCCCCC2=O
|
C19H27N3O3
| 2
| 3
| 1.2542
| 6
| 2
| 8
| 6
| 0
| 0
| 57.149411
|
C[NH2+]CCN(C)Cc1cncn1C
|
C9H19N4+
| 1
| 3
| -0.9549
| 4
| 1
| 5
| 5
| 0
| 2
| 32.909067
|
CC[C@H](C)c1nnc(n1CC[C@H]2CCCCO2)N3CCC(CC3)(c4ccccc4)C(=O)N
|
C25H37N5O2
| 1
| 6
| 3.7743
| 7
| 4
| 8
| 11
| 0
| 0
| 75.775341
|
C[C@H](Cc1ccc(cc1)C(C)C)NC(=O)N[C@@H]2CCC(=O)N[C@H]2C3CC3
|
C21H31N3O2
| 3
| 2
| 3.0974
| 5
| 3
| 6
| 6
| 0
| 0
| 62.534583
|
Cn1cc(cn1)C[NH+]2C[C@H]([C@@H](C2)OC)NC(=O)c3ccncc3Cl
|
C16H21ClN5O2+
| 2
| 5
| -0.3194
| 8
| 3
| 5
| 11
| 0
| 1
| 51.446653
|
Cc1c(ccc(n1)NC[C@H](CN(C)C(=O)c2cc(cnc2)F)O)c3n[n-]nn3
|
C17H18FN8O2-
| 2
| 8
| 0.27832
| 11
| 3
| 7
| 17
| 3
| 0
| 52.883274
|
CC(C)[C@@H](C(=O)N1CC[C@H]([C@@H]1Cc2ccccc2)O)O
|
C16H23NO3
| 2
| 3
| 1.2078
| 4
| 2
| 4
| 6
| 0
| 0
| 47.002239
|
CN(C[C@H](CO)O)C(=O)Cn1c2ccccc2nc1CSC
|
C15H21N3O3S
| 2
| 6
| 0.7109
| 7
| 2
| 7
| 10
| 0
| 0
| 49.008653
|
COC(=O)CC[C@H]1CCCN(C1)C(=O)NCc2ccc(cc2)N3CCCCC3=O
|
C22H31N3O4
| 1
| 4
| 3.0783
| 7
| 3
| 6
| 6
| 0
| 0
| 65.898583
|
Cc1ccc(cc1N2CCOC2=O)NC(=O)Nc3ccc(cc3CS(=O)(=O)C)F
|
C19H20FN3O5S
| 2
| 5
| 3.27932
| 10
| 3
| 5
| 12
| 0
| 0
| 57.54286
|
Cc1ncc(s1)C(=O)NC[C@H]2CC[C@H](C2)NC(=O)c3cncnc3
|
C16H19N5O2S
| 2
| 6
| 1.57002
| 8
| 3
| 5
| 11
| 0
| 0
| 50.833067
|
c1c(cnc(c1S(=O)(=O)NCCN2C[C@H](CC2=O)C(=O)[O-])Cl)Br
|
C12H12BrClN3O5S-
| 1
| 6
| -0.6258
| 11
| 2
| 6
| 6
| 1
| 0
| 44.561516
|
c1ccc(cc1)NC(=O)COc2cccc(c2)NC(=O)N[C@H](CCF)CO
|
C19H22FN3O4
| 4
| 4
| 2.5461
| 8
| 2
| 9
| 12
| 0
| 0
| 55.174446
|
CC1(CCN(CC1)C(=O)Cc2ccco2)NC(=O)C=C3CCCCC3
|
C20H28N2O3
| 1
| 3
| 3.2099
| 5
| 3
| 4
| 5
| 0
| 0
| 58.476204
|
C=CC[NH+]1C[C@H]([C@@H](C1)O)NC(=O)Cn2cnc(n2)C(=O)N
|
C12H19N6O3+
| 4
| 6
| -3.6928
| 9
| 2
| 6
| 5
| 0
| 1
| 42.795067
|
CC#CC[C@@H](c1ccccc1)C(=O)N2CC[C@]3(C2)CN(CCO3)C(=O)CNC(=O)N(C)C
|
C24H32N4O4
| 1
| 4
| 1.2847
| 8
| 3
| 5
| 6
| 0
| 0
| 71.185376
|
CCOc1ccc(cc1)c2nc(on2)COC(=O)[C@H]3COc4c3cc(c(c4)C)C
|
C22H22N2O5
| 0
| 7
| 3.97154
| 7
| 4
| 6
| 17
| 0
| 0
| 59.599446
|
C[C@H](c1cccs1)NC(=O)C[NH2+]CCNC(=O)c2cc(=O)[nH]nc2
|
C15H20N5O3S+
| 4
| 5
| -0.998
| 9
| 2
| 8
| 11
| 0
| 1
| 50.54186
|
CC(C)CN(Cc1ccccn1)C(=O)[C@H](CCS(=O)(=O)C)NC(=O)OC(C)(C)C
|
C20H33N3O5S
| 1
| 6
| 2.3942
| 9
| 1
| 9
| 6
| 0
| 0
| 67.414169
|
Cc1c(scn1)C(=O)NC[C@H](C)C[NH2+]Cc2cccc(c2)C(=O)N
|
C17H23N4O2S+
| 3
| 4
| 0.67992
| 7
| 2
| 8
| 11
| 0
| 1
| 54.160239
|
C[C@@H]1C[C@@H](CN1S(=O)(=O)c2cc(ccc2N(=O)=O)Cl)C[NH3+]
|
C12H17ClN3O4S+
| 1
| 4
| 0.8892
| 9
| 2
| 4
| 6
| 0
| 1
| 44.043481
|
Cn1c(cc(n1)c2ccco2)NS(=O)(=O)c3ccc(s3)Br
|
C12H10BrN3O3S2
| 1
| 6
| 3.3049
| 9
| 3
| 4
| 15
| 0
| 0
| 42.34393
|
COC1(CCC1)CNC(=O)N2CCCC[C@H]2C3CCC3
|
C16H28N2O2
| 1
| 2
| 2.9197
| 4
| 3
| 4
| 0
| 0
| 0
| 50.634204
|
C1COCCC1C(=O)N2CC[NH2+]C[C@H]2CO
|
C11H21N2O3+
| 2
| 3
| -1.8205
| 5
| 2
| 2
| 0
| 0
| 1
| 37.968653
|
CCc1cccc(c1)n\2c(=O)/c(=C\c3ccc(c(c3)C)OC)/s/c2=C(/C#N)\C(=O)NCCCOC
|
C27H29N3O4S
| 1
| 7
| 2.4342
| 8
| 3
| 9
| 17
| 0
| 0
| 76.264997
|
C[C@@H]1C[C@@H](N(C1)S(=O)(=O)Cc2cccc(c2)C#N)c3ccccc3
|
C19H20N2O2S
| 0
| 3
| 3.47118
| 5
| 3
| 4
| 12
| 0
| 0
| 53.47986
|
c1nnn(n1)CC(=O)NCCN2CC[NH+](CC2)CC=C(Cl)Cl
|
C12H20Cl2N7O+
| 2
| 6
| -1.6912
| 10
| 2
| 7
| 5
| 2
| 2
| 47.31786
|
CC[C@@H](c1ccc(cc1)Cl)NC(=O)NC[C@@](C)(c2ccccc2Cl)O
|
C19H22Cl2N2O2
| 3
| 2
| 4.6514
| 6
| 2
| 6
| 12
| 0
| 0
| 56.273446
|
C[C@H]1CN(c2ccccc2O1)C(=O)Cn3c(=O)ccc(n3)c4ccccc4
|
C21H19N3O3
| 0
| 5
| 2.7244
| 6
| 4
| 3
| 18
| 0
| 0
| 55.335067
|
Cc1cccc(c1)CC(=O)N2CC(C2)[C@@H](C)NC(=O)C3CC(C3)C
|
C20H28N2O2
| 1
| 2
| 2.54672
| 4
| 3
| 5
| 6
| 0
| 0
| 57.674204
|
c1ccc(cc1)CCCC(=O)N[C@H]2CCCN(C2)C(=S)NCC3CC3
|
C20H29N3OS
| 2
| 2
| 2.8744
| 5
| 3
| 7
| 6
| 0
| 0
| 61.538997
|
Cc1cccc(n1)CCC[NH2+][C@H](C)c2ccc(cc2O)Br
|
C17H22BrN2O+
| 2
| 2
| 3.11532
| 4
| 2
| 6
| 12
| 0
| 1
| 50.641446
|
Cc1ccsc1C(=O)N(C)CCCCCC[NH3+]
|
C13H23N2OS+
| 1
| 2
| 1.93082
| 4
| 1
| 7
| 5
| 0
| 1
| 44.118239
|
Cn1ccnc1[C@@H](c2ccccc2F)[NH2+]Cc3cc4cc(cnc4o3)Cl
|
C19H17ClFN4O+
| 1
| 4
| 3.2068
| 7
| 4
| 5
| 21
| 0
| 1
| 52.714481
|
Cc1ccccc1c2nnc(n2C[C@]3(CCCS3)C)N4CCN(CC4)C(=O)OCC(C)C
|
C24H35N5O2S
| 0
| 7
| 4.45382
| 8
| 4
| 6
| 11
| 0
| 0
| 75.581755
|
CCOc1cnc(o1)c2nnc(n2C)N(C)CCOc3ccccc3F
|
C17H20FN5O3
| 0
| 8
| 2.5231
| 9
| 3
| 8
| 16
| 0
| 0
| 51.71886
|
CCCC(=O)Nc1cccc(c1)NC(=O)C(=O)NCCNc2cnccn2
|
C18H22N6O3
| 4
| 6
| 1.382
| 9
| 2
| 8
| 12
| 0
| 0
| 55.355446
|
CCCC(=O)N1CCC2(C1)CCN(CC2)C(=O)CCc3nc(no3)C
|
C18H28N4O3
| 0
| 5
| 1.95182
| 7
| 3
| 5
| 5
| 0
| 0
| 57.156204
|
Cc1c(cncc1Br)N[C@@H](C)c2ccn(n2)C
|
C12H15BrN4
| 1
| 4
| 3.05912
| 5
| 2
| 3
| 11
| 0
| 0
| 38.571895
|
C[C@@H](C(=O)NCC1CC[NH+](CC1)CC2CC(C2)(C)C)NC(=O)C
|
C18H34N3O2+
| 3
| 2
| 0.3583
| 5
| 2
| 6
| 0
| 0
| 1
| 59.254962
|
Cn1cc(cn1)c2nnc(o2)c3ccc(c(c3F)Cl)F
|
C12H7ClF2N4O
| 0
| 5
| 3.0687
| 8
| 3
| 2
| 16
| 0
| 0
| 34.283551
|
CN(Cc1ccccc1)C(=O)C[NH+]2CCN3[C@@H](C2)C(=O)NC3=O
|
C16H21N4O3+
| 2
| 3
| -1.5361
| 7
| 3
| 4
| 6
| 0
| 1
| 48.968653
|
C[C@H](c1cccc(c1)c2n[n-]nn2)[NH+]3CCC(CC3)c4ccc(cn4)C#N
|
C20H21N7
| 1
| 5
| 1.28598
| 7
| 4
| 4
| 17
| 3
| 1
| 56.902653
|
CCCN1C[C@@H](CC1=O)C(=O)NC2C[NH+](C2)C/C(=C\Cl)/Cl
|
C14H22Cl2N3O2+
| 2
| 2
| -0.0528
| 7
| 2
| 6
| 0
| 0
| 1
| 48.573446
|
CCCc1cc(no1)C(=O)NC[C@H](CNC(=O)C(C)(F)F)O
|
C13H19F2N3O4
| 3
| 5
| 0.4892
| 9
| 1
| 8
| 5
| 0
| 0
| 43.171067
|
CC[C@@H](c1ccccc1OCC)NC(=O)N2C[C@@H](C[C@@H]2COC)O
|
C18H28N2O4
| 2
| 4
| 2.3276
| 6
| 2
| 7
| 6
| 0
| 0
| 55.758204
|
CC(=C)[C@H]1[C@H](CCO1)C(=O)NCCC[NH2+]CC(=O)NC(=O)NC(C)(C)C
|
C18H33N4O4+
| 4
| 4
| -0.3384
| 8
| 1
| 8
| 0
| 0
| 1
| 61.292169
|
Cc1[nH+]c(cn1C)S(=O)(=O)NCCC(=O)N2CCN(CC2)C(=O)c3ccco3
|
C17H24N5O5S+
| 1
| 6
| -0.60638
| 11
| 3
| 6
| 10
| 0
| 1
| 58.333032
|
COc1ccc(c(c1)Br)C[NH2+][C@H]([C@H](Cc2ccccc2)O)C(=O)[O-]
|
C18H20BrNO4
| 2
| 4
| 0.2432
| 6
| 2
| 8
| 12
| 1
| 1
| 52.37386
|
CC[C@H](C(=O)OC)[NH+]1CCN(CC1)C(=O)[C@H]2CC(=O)N(C2)C3CCC(CC3)C
|
C21H36N3O4+
| 1
| 4
| 0.0923
| 7
| 3
| 5
| 0
| 0
| 1
| 67.472548
|
COCC[C@@H]([NH2+][C@H]1C[C@H](C1)CNC(=O)c2[nH]ncc2)c3ccccc3
|
C19H27N4O2+
| 3
| 3
| 1.2593
| 6
| 3
| 9
| 11
| 0
| 1
| 57.447411
|
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C(=O)NCc3cccc(c3)OC(C)C
|
C21H30N2O3
| 1
| 3
| 3.2696
| 5
| 3
| 4
| 6
| 0
| 0
| 61.56979
|
Cc1c(cccc1NC(=O)C(=O)NCCNc2ccc(cn2)C#N)C(=O)N3CCCC3
|
C22H24N6O3
| 3
| 6
| 1.6645
| 9
| 3
| 6
| 12
| 0
| 0
| 63.729032
|
C[C@H](CNC(=O)c1ccc(cc1)C=C)[NH+](C)Cc2nncn2C
|
C17H24N5O+
| 2
| 4
| 0.2913
| 6
| 2
| 7
| 11
| 0
| 1
| 52.225032
|
c1cc(oc1)[C@@H]2C[C@H]2C(=O)N[C@@H]3CN(C[C@@H]3O)c4cc(c(=O)[nH]n4)Cl
|
C16H17ClN4O4
| 3
| 6
| 0.4857
| 9
| 4
| 4
| 11
| 0
| 0
| 49.283481
|
C[C@H](C(=O)Nc1cc(ccc1F)F)OC(=O)c2ccccc2C[NH+]3CCOCC3
|
C21H23F2N2O4+
| 2
| 4
| 1.5639
| 8
| 3
| 6
| 12
| 0
| 1
| 58.818239
|
Cc1cc(ccc1NC(=O)CCc2ccc(cc2)S(=O)(=O)N3CCOCC3)F
|
C20H23FN2O4S
| 1
| 4
| 2.72632
| 8
| 3
| 6
| 12
| 0
| 0
| 59.401239
|
COC(=O)c1ccc(c(c1)Br)OS(=O)(=O)c2cccc3c2OCO3
|
C15H11BrO7S
| 0
| 7
| 2.7321
| 9
| 3
| 4
| 12
| 0
| 0
| 45.298723
|
CC(C)CC(=O)N1CCOC[C@H]1CNC(=O)C2(CC(C2)(F)F)C
|
C16H26F2N2O3
| 1
| 3
| 1.8115
| 7
| 2
| 5
| 0
| 0
| 0
| 51.216618
|
C[C@@H]1CN(C[C@H]1CNC(=O)C2CCC2)C(=O)c3cnn4c3cncc4
|
C18H23N5O2
| 1
| 5
| 1.3537
| 7
| 4
| 4
| 10
| 0
| 0
| 54.120239
|
CC[C@H]1CC[C@@H](N1C(=O)C(=O)Nc2cnn(c2C)c3cccc(c3)C)C
|
C20H26N4O2
| 1
| 4
| 3.21714
| 6
| 3
| 3
| 11
| 0
| 0
| 58.540618
|
C[C@@H]1CN(C[C@@H](O1)COC)c2nnc(n2CC(C)(C)C(=O)NC)[C@H](C)Oc3ccc(cc3)F
|
C23H34FN5O4
| 1
| 8
| 2.5695
| 10
| 3
| 9
| 11
| 0
| 0
| 72.415962
|
C[C@@H](c1ccc(cc1)OC)OC(=O)COc2cccc(c2)C#N
|
C18H17NO4
| 0
| 5
| 3.25008
| 5
| 2
| 6
| 12
| 0
| 0
| 47.323481
|
C1CCO[C@@H](C1)Cn2c(nnc2N3CCC(CC3)OC4CCCC4)[C@H]5CCOC5
|
C22H36N4O3
| 0
| 7
| 3.2791
| 7
| 5
| 6
| 5
| 0
| 0
| 69.530548
|
c1cc(cc2c1cco2)C(=O)N3CCCC[C@@H]3c4cc(n[nH]4)NC(=O)C[C@H]5C[C@@H]6CC[C@H]5C6
|
C26H30N4O3
| 2
| 4
| 5.2881
| 7
| 6
| 5
| 15
| 0
| 0
| 72.56979
|
CC(C)(C)NS(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc(cn2)N(C)C
|
C18H24N4O3S
| 2
| 5
| 2.4767
| 8
| 2
| 5
| 12
| 0
| 0
| 57.389032
|