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@@H](CC(=O)N)NC(=O)NC[C@@H]1CCC(c2c1cccc2)(C)C
|
C18H27N3O2
| 3
| 2
| 2.4047
| 5
| 2
| 5
| 6
| 0
| 0
| 54.587411
|
CC(C)(C)[C@@H](C(=O)Nc1cc(ccc1O)Cl)NC(=O)OC(C)(C)C
|
C17H25ClN2O4
| 3
| 4
| 3.9235
| 7
| 1
| 3
| 6
| 0
| 0
| 54.177825
|
CC[C@@H](C)[C@@H](CNC(=O)[C@H]1C[C@@H](C[C@H]1C(=O)NC[C@H]([C@@H](C)CC)O)C)O
|
C20H38N2O4
| 4
| 4
| 1.6951
| 6
| 1
| 10
| 0
| 0
| 0
| 65.946134
|
Cn1c(=O)[nH]c(n1)C[NH+]2CC[C@](C2)(CO)F
|
C9H16FN4O2+
| 3
| 4
| -2.4024
| 7
| 2
| 3
| 5
| 0
| 1
| 33.069688
|
C[C@@H]1CCC[C@]1(Cn2c(nnc2N(C)C3CCC(CC3)NC(=O)C)CN4CCCC4=O)O
|
C23H38N6O3
| 2
| 7
| 1.8351
| 9
| 4
| 7
| 5
| 0
| 0
| 74.824134
|
CC(C)(C)NC(=O)NC(=O)CNc1cc(c(cc1I)F)F
|
C13H16F2IN3O2
| 3
| 3
| 2.6056
| 8
| 1
| 3
| 6
| 0
| 0
| 44.916688
|
COc1cccc(c1F)NCc2cccc(c2)OC(F)(F)F
|
C15H13F4NO2
| 1
| 3
| 4.345
| 7
| 2
| 5
| 12
| 0
| 0
| 40.000309
|
Cc1c(c(nc(n1)C)N[C@H](C)C[C@H](C)NC(=O)c2c[nH]nc2)F
|
C15H21FN6O
| 3
| 5
| 1.96464
| 8
| 2
| 6
| 11
| 0
| 0
| 48.361653
|
Cc1c(c(n(n1)C)C)CC(=O)N\2CCCS/C2=[NH+]\c3ccccc3C(C)C
|
C21H29N4OS+
| 1
| 4
| 2.43664
| 6
| 3
| 4
| 11
| 0
| 2
| 64.398997
|
C[C@@H]1CCC[C@H](N1C(=O)COc2ccc(cc2)C(=O)NC3(CC3)C(C)C)C
|
C22H32N2O3
| 1
| 3
| 3.7733
| 5
| 3
| 6
| 6
| 0
| 0
| 64.663376
|
CCC[C@H](C[NH2+]CC1CCC(CC1)C(F)(F)F)O
|
C13H25F3NO+
| 2
| 1
| 2.0795
| 5
| 1
| 6
| 0
| 0
| 1
| 43.122825
|
Cc1ccc(c(n1)C)C(=O)NC[C@H]2C[C@@H](N(C2)C(=O)C)C
|
C16H23N3O2
| 1
| 3
| 1.68514
| 5
| 2
| 3
| 6
| 0
| 0
| 48.400239
|
CCCCC[C@H](CC)C(=O)N1CCCOC[C@H]1C
|
C15H29NO2
| 0
| 2
| 3.2303
| 3
| 1
| 6
| 0
| 0
| 0
| 48.440997
|
CC(C)[C@H](C(=O)N1CC[NH+](CC1)Cc2ccc(cc2)Cl)Oc3cccc(c3)Cl
|
C22H27Cl2N2O2+
| 1
| 2
| 3.3241
| 6
| 3
| 6
| 12
| 0
| 1
| 64.887411
|
Cn1cc(cc1C(=O)[O-])NC(=O)CC2(CC2)C(F)(F)F
|
C12H12F3N2O3-
| 1
| 4
| 1.0597
| 8
| 2
| 4
| 5
| 1
| 0
| 35.398516
|
COCC1(CCOCC1)C(=O)Nc2nc3cc(ccn3n2)Cl
|
C14H17ClN4O3
| 1
| 6
| 1.7644
| 8
| 3
| 4
| 10
| 0
| 0
| 44.961481
|
Cc1c(c(on1)C)COC(=O)CCc2ccc(o2)c3ccccc3
|
C19H19NO4
| 0
| 5
| 4.22744
| 5
| 3
| 6
| 16
| 0
| 0
| 50.417067
|
c1cnn(c1)c2ccc(cc2)C[NH2+]CCNC(=O)[C@@H]3CCC(=O)NC3
|
C18H24N5O2+
| 3
| 4
| -0.4219
| 7
| 3
| 7
| 11
| 0
| 1
| 54.787032
|
Cc1cnc(o1)C[NH2+][C@H](C)C[C@@H](C)NC(=O)c2cccc(c2)F
|
C17H23FN3O2+
| 2
| 3
| 1.78262
| 6
| 2
| 7
| 11
| 0
| 1
| 50.717239
|
CN(C1CC(C1)NC(=O)[C@H]2[C@H]3CCOC[C@H]3CO2)C(=O)Cn4cnnn4
|
C16H24N6O4
| 1
| 8
| -1.1698
| 10
| 4
| 5
| 5
| 2
| 0
| 53.971032
|
C[C@@H](CCNC(=O)c1cc2ccccc2n1C)[NH2+][C@H](C)C(=O)N
|
C17H25N4O2+
| 3
| 3
| 0.1239
| 6
| 2
| 7
| 10
| 0
| 1
| 52.593825
|
C[C@H]1C[C@@]1(C)C(=O)N2CC3(C2)CCCN3C(=O)c4ccc(c(c4)F)N5CCCC5
|
C23H30FN3O2
| 0
| 3
| 3.289
| 6
| 5
| 3
| 6
| 0
| 0
| 65.94479
|
CCO[C@@H]1C[C@@H]([C@@]12CCCO2)[NH2+]C3CCC(CC3)CS(=O)(=O)C
|
C17H32NO4S+
| 1
| 4
| 0.8798
| 6
| 3
| 6
| 0
| 0
| 1
| 58.465376
|
c1cc(cnc1)c2nc(cs2)CC(=O)Nc3ccc4c(c3)ccc(=O)o4
|
C19H13N3O3S
| 1
| 6
| 3.4927
| 7
| 4
| 4
| 22
| 0
| 0
| 50.714309
|
CC(C)(CNC(=O)N[C@@H](c1ccccc1)c2cnn(c2)C)c3ccccc3OC
|
C23H28N4O2
| 2
| 4
| 3.7951
| 6
| 3
| 7
| 17
| 0
| 0
| 65.154204
|
C[C@H](CN(C)C(=O)c1ccc(cn1)C(C)C)[NH2+]Cc2nccs2
|
C17H25N4OS+
| 1
| 4
| 1.8856
| 6
| 2
| 7
| 11
| 0
| 1
| 54.691825
|
CO[C@@H]1CN(C[C@H]1NC(=O)[C@H]2CCCC(=O)N2)C(=O)/C=C\c3ccc[nH]3
|
C18H24N4O4
| 3
| 4
| 0.0386
| 8
| 3
| 5
| 5
| 0
| 0
| 55.291032
|
CC(C)CN(C1CC1)C(=O)C[NH+]2CCC[C@H](C2)c3ncccn3
|
C18H29N4O+
| 1
| 3
| 0.8859
| 5
| 3
| 6
| 6
| 0
| 1
| 56.218997
|
COC(=O)c1cc(cc(c1F)S(=O)(=O)N2C[C@H]3CN(C[C@@H]3C2)c4ccccc4)F
|
C20H20F2N2O4S
| 0
| 5
| 2.5083
| 9
| 4
| 4
| 12
| 0
| 0
| 57.95786
|
C[NH+](C)[C@H](CNC(=O)N1CC[C@](C1)(CO)F)C2CCCCC2
|
C16H31FN3O2+
| 3
| 2
| 0.1957
| 6
| 2
| 5
| 0
| 0
| 1
| 54.291583
|
c1c(cncc1O)C(=O)N2CCCC[C@@H]2C3CCN(CC3)C(=O)CCC(=O)N4CCCC4
|
C24H34N4O4
| 1
| 5
| 2.4231
| 8
| 4
| 5
| 6
| 0
| 0
| 72.518962
|
Cc1c(ccs1)C(=O)N[C@H](C)CCCC[NH2+][C@@H](C)C(=O)N
|
C15H26N3O2S+
| 3
| 3
| 0.78232
| 6
| 1
| 9
| 5
| 0
| 1
| 51.540618
|
Cc1c(cnn1C)C(=O)N2CC[C@H](C2)[NH2+]Cc3ccc(cn3)F
|
C16H21FN5O+
| 1
| 4
| 0.24072
| 7
| 3
| 4
| 11
| 0
| 1
| 49.021653
|
CC(C)(C(=O)N(C)C)NC(=O)Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)C
|
C18H23N3O4S2
| 1
| 6
| 1.7391
| 9
| 2
| 6
| 11
| 0
| 0
| 59.324239
|
C[C@@H](CC(C)(C)CC[NH3+])CNC(=O)[C@@H]1CC(CC[NH+]1[C@H](C)c2ccccc2)(F)F
|
C23H39F2N3O+2
| 3
| 1
| 2.2308
| 6
| 2
| 9
| 6
| 0
| 2
| 71.700927
|
Cn1cccc1C(=O)N[C@@H]2CN([C@H]3[C@@H]2COC3)C(=S)Nc4ccc(c(c4)C(F)(F)F)F
|
C20H20F4N4O2S
| 2
| 4
| 3.009
| 11
| 4
| 3
| 11
| 0
| 0
| 59.66786
|
c1c(cncc1F)CCC(=O)N2C[C@@H]3[C@H]2CN(CC3)C(=O)[C@H]4CCC=CC4
|
C21H26FN3O2
| 0
| 3
| 2.5689
| 6
| 4
| 4
| 6
| 0
| 0
| 59.757618
|
c1ccc(cc1)c2c[nH]cc2C(=O)N3CCC(CC3)C(=O)Nc4ccc(cn4)Br
|
C22H21BrN4O2
| 2
| 3
| 4.3301
| 7
| 4
| 4
| 17
| 0
| 0
| 61.776653
|
Cc1nnc(s1)NC(=O)N2CCCC[C@@H]2c3[nH]c(c[nH+]3)c4cccc(c4)F
|
C18H20FN6OS+
| 2
| 4
| 3.55392
| 9
| 4
| 3
| 16
| 0
| 1
| 55.87486
|
CCN(CC(=O)Nc1cccc(c1)OC)C(=O)[C@@H](C)c2cccc(c2)OC
|
C21H26N2O4
| 1
| 4
| 3.2945
| 6
| 2
| 8
| 12
| 0
| 0
| 59.704618
|
CC(C)C[C@@H]1COCCN1C(=O)c2cccc(c2)C(=O)Nc3ccccc3
|
C22H26N2O3
| 1
| 3
| 3.826
| 5
| 3
| 5
| 12
| 0
| 0
| 60.662618
|
CN1CCC[C@H](C1=O)[NH2+]CC2CC(C2)NC(=O)CC3CCCCC3
|
C19H34N3O2+
| 2
| 2
| 1.0358
| 5
| 3
| 6
| 0
| 0
| 1
| 61.014962
|
CCOc1ccc(nn1)C(=O)N[C@@H]2[C@@H]3CN(C[C@H]2COC3)C(=O)c4ccc(cc4)C#N
|
C22H23N5O4
| 1
| 7
| 1.26398
| 9
| 4
| 5
| 12
| 0
| 0
| 62.764239
|
C[C@H](c1ccc(cc1Cl)Cl)[NH+](C)Cc2cc(=O)c(co2)[O-]
|
C15H15Cl2NO3
| 1
| 3
| 1.7961
| 6
| 2
| 4
| 12
| 1
| 1
| 44.267895
|
C[C@@H](c1[nH]ccn1)[NH2+][C@@H]2CC[NH+](CC2(C)C)Cc3ccccc3
|
C19H30N4+2
| 3
| 1
| 0.9177
| 4
| 3
| 5
| 11
| 0
| 2
| 57.84379
|
COc1ccc(c(c1)CNC(=O)c2c(ccs2)OC(F)F)OC
|
C15H15F2NO4S
| 1
| 5
| 3.2967
| 8
| 2
| 7
| 11
| 0
| 0
| 44.723895
|
CCOC(=O)c1c2c(sc1NC(=O)CNc3ccccc3C(=O)N4CCCC4)C[C@@H](CC2)C
|
C25H31N3O4S
| 2
| 6
| 4.3362
| 8
| 4
| 7
| 11
| 0
| 0
| 74.078583
|
Cc1cc(ccc1F)NC(=O)NC[C@H](c2cccc(c2OC)OC)c3c[nH]c4c3cccc4
|
C26H26FN3O3
| 3
| 3
| 5.58622
| 7
| 4
| 7
| 22
| 0
| 0
| 69.359618
|
CC[C@H](CC(F)(F)F)NC(=O)c1cccnc1S[C@@H](C)C(=O)N2CCCC2
|
C18H24F3N3O2S
| 1
| 4
| 3.6454
| 9
| 2
| 7
| 6
| 0
| 0
| 57.158032
|
C[C@H](C(=O)N1CCCC12CN(C2)C(=O)[C@H](CNC(=O)OC(C)(C)C)O)OCC=C
|
C20H33N3O6
| 2
| 6
| 0.6665
| 9
| 2
| 7
| 0
| 0
| 0
| 65.316169
|
CCCC(=O)NC[C@@H]1CCCN(C1)c2nnc(n2C[C@]3(CCO[C@H]3C)O)COc4cc(ccc4C)C
|
C27H41N5O4
| 2
| 8
| 3.14654
| 9
| 4
| 10
| 11
| 0
| 0
| 83.566513
|
CC(C)(C(=O)N1CC[C@]2(C1)CN(CCO2)C(=O)C(=O)c3ccco3)NC(=O)c4ccc(s4)Cl
|
C22H24ClN3O6S
| 1
| 7
| 2.2157
| 11
| 4
| 5
| 10
| 0
| 0
| 67.915032
|
CC(C)(C)OC1CC(C1)CCNC(=O)Nc2ccccc2OCC(F)F
|
C19H28F2N2O3
| 2
| 3
| 4.4358
| 7
| 2
| 8
| 6
| 0
| 0
| 57.830204
|
CC[C@@H](Cc1ccccc1Br)C(=O)N(C)CC[NH+]2CCCC2
|
C18H28BrN2O+
| 1
| 1
| 2.1549
| 4
| 2
| 7
| 6
| 0
| 1
| 56.402204
|
CCC(=O)N1C[C@H]([C@@H](C1)[NH2+]CCN2C(=O)C(NC2=O)(C)C)C
|
C15H27N4O3+
| 2
| 3
| -0.8629
| 7
| 2
| 5
| 0
| 0
| 1
| 51.209411
|
Cc1cc(ccc1c2cccc(c2)S(=O)(=O)NC(C)(C)C)COC
|
C19H25NO3S
| 1
| 3
| 3.88522
| 5
| 2
| 5
| 12
| 0
| 0
| 56.515825
|
CC[C@H](C)[C@@H](C(=O)NCC[NH+](C)[C@H](C)CC)NS(=O)(=O)C
|
C14H32N3O3S+
| 3
| 3
| -0.6203
| 7
| 0
| 10
| 0
| 0
| 1
| 54.583376
|
Cn1c(c(cn1)C(=O)Nc2cc3c(nc2)CCCC3)Cl
|
C14H15ClN4O
| 1
| 4
| 2.5996
| 6
| 3
| 2
| 11
| 0
| 0
| 42.023895
|
Cc1cc(n(n1)c2ccccc2C(=O)N3CCC4(CC3)CC(=O)N(C4)C(C)C)C
|
C23H30N4O2
| 0
| 4
| 3.35224
| 6
| 4
| 3
| 11
| 0
| 0
| 66.48779
|
Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)NCc3cc(c(c(c3)Br)OC)OC
|
C21H25BrN2O5S
| 1
| 5
| 3.24422
| 9
| 3
| 7
| 12
| 0
| 0
| 65.789825
|
COc1cc(c(cc1NCc2cccc(c2)F)Cl)OC
|
C15H15ClFNO2
| 1
| 3
| 4.1084
| 5
| 2
| 5
| 12
| 0
| 0
| 41.842895
|
Cn1ccc(c1)C(=O)N2CC[C@H]3CO[C@H]([C@H]3C2)CNC(=O)c4c(c5c([nH]4)cco5)c6ccccc6
|
C27H28N4O4
| 2
| 5
| 3.6735
| 8
| 6
| 5
| 20
| 0
| 0
| 73.798204
|
Cc1cc(ncc1C(=O)N(C)[C@@H](COC(C)C)C(=O)OC)F
|
C15H21FN2O4
| 0
| 5
| 1.56772
| 7
| 1
| 6
| 6
| 0
| 0
| 46.367653
|
CCN(CC)C(=O)[C@H](C)[NH+]1C[C@H]([C@@H](C1)CNC(=O)CCc2cn[nH]n2)C
|
C18H33N6O2+
| 3
| 4
| -0.7388
| 8
| 2
| 9
| 5
| 0
| 1
| 61.888169
|
c1ccc(cc1)C(=O)NC(=O)N2CCC23C[NH+](C3)Cc4cccc(n4)N
|
C19H22N5O2+
| 3
| 4
| 0.0568
| 7
| 4
| 3
| 12
| 0
| 1
| 55.213446
|
CCOC(=O)c1c2c(sc1NC(=O)[C@@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCC2
|
C23H29NO11S
| 1
| 12
| 1.7102
| 13
| 2
| 11
| 5
| 0
| 0
| 72.638997
|
C[C@H](c1ccc(c(c1)Cl)OC)OC(=O)c2cc(nn2C)C(C)C
|
C17H21ClN2O3
| 0
| 5
| 4.1235
| 6
| 2
| 5
| 11
| 0
| 0
| 50.708653
|
CCn1c(c(c(n1)C)S(=O)(=O)Nc2ccccc2Oc3ccc(cc3)OCC)C
|
C21H25N3O4S
| 1
| 6
| 4.51164
| 8
| 3
| 8
| 17
| 0
| 0
| 63.037825
|
CC(=O)NCCCc1ccc(cc1)c2csc(n2)NC(=O)CCC(=O)c3ccc4c(c3)CCC4
|
C27H29N3O3S
| 2
| 5
| 4.9691
| 7
| 4
| 10
| 17
| 0
| 0
| 75.462997
|
C[C@@H](CNc1cc(ncn1)F)N(C)C(=O)c2ccc(cc2F)Cl
|
C15H15ClF2N4O
| 1
| 4
| 2.9808
| 8
| 2
| 5
| 12
| 0
| 0
| 44.897895
|
Cc1c[nH+]c([nH]1)C(=O)NC[C@]2(CCCN(C2)c3ncccn3)C
|
C16H23N6O+
| 2
| 4
| 0.96372
| 7
| 3
| 4
| 11
| 0
| 1
| 50.898239
|
CCc1c/c(=N/Cc2ccc(cc2)C3OCCO3)/nc([nH]1)c4ccc(cc4)N(=O)=O
|
C22H22N4O4
| 1
| 6
| 3.6936
| 8
| 4
| 6
| 18
| 0
| 0
| 60.997446
|
Cc1c(noc1C(=O)N[C@H](C)C2C[NH+](C2)Cc3ccccc3F)C
|
C18H23FN3O2+
| 2
| 3
| 1.26374
| 6
| 3
| 5
| 11
| 0
| 1
| 52.477239
|
Cc1cc(ccc1OC(C)C)S(=O)(=O)N2CC[C@H](C2)C[NH+](C)C
|
C17H29N2O3S+
| 1
| 3
| 0.93732
| 6
| 2
| 6
| 6
| 0
| 1
| 56.762997
|
Cc1cc(cc(c1)SC)C[NH+]2CCC3(CC2)CN(C(=O)[C@H]3COC)CCOC
|
C22H35N2O3S+
| 1
| 4
| 1.63322
| 6
| 3
| 8
| 6
| 0
| 1
| 69.563755
|
C[C@@H](CN(C)C(=O)c1cc(oc1)C(=O)N)NC(=O)[C@@H](C)c2ccco2
|
C17H21N3O5
| 2
| 5
| 1.3519
| 8
| 2
| 7
| 10
| 0
| 0
| 51.232653
|
C[C@H](CN(C)C(=O)c1ccc(cc1)C#C)[NH2+]Cc2cc(ccc2c3n[n-]nn3)F
|
C21H21FN6O
| 1
| 4
| 0.8403
| 8
| 3
| 7
| 17
| 3
| 1
| 58.921653
|
Cc1c([nH]nc1)C(=O)N[C@H]2C[C@@H](C2)C[NH2+]Cc3onc(n3)CCOC
|
C16H25N6O3+
| 3
| 6
| -0.43798
| 9
| 3
| 9
| 10
| 0
| 1
| 53.835825
|
Cc1c(oc(n1)C(C)C)CN2CC[NH+](CC2)Cc3[nH]ccn3
|
C16H26N5O+
| 2
| 4
| 0.73022
| 6
| 3
| 5
| 10
| 0
| 2
| 51.798618
|
C[C@@H]1C[C@H](CN1C(=O)c2cnc[nH]c2=O)[NH2+]Cc3ccccn3
|
C16H20N5O2+
| 2
| 4
| -0.4685
| 7
| 3
| 4
| 12
| 0
| 1
| 48.59986
|
CC(=O)N1CCN(CC1)c2ccc(cc2N(=O)=O)c3nc(no3)CCNC(=O)OC(C)(C)C
|
C21H28N6O6
| 1
| 9
| 2.3805
| 12
| 3
| 6
| 11
| 0
| 0
| 67.042204
|
CC[C@@H](C)NC(=O)c1cccc(c1)Cn2c(nnc2N3CCO[C@](C3)(C)CC)Cc4cccnc4
|
C27H36N6O2
| 1
| 7
| 3.8458
| 8
| 4
| 9
| 17
| 0
| 0
| 79.728548
|
C[C@@H]1CN(C[C@@H]1C)c2nnc(n2C[C@@H](C)OC)COc3ccccc3F
|
C19H27FN4O2
| 0
| 6
| 3.1233
| 7
| 3
| 7
| 11
| 0
| 0
| 58.004411
|
c1ccc2c(c1)C=C(CO2)C(=O)Nc3ccnn3c4ccc(cc4)c5n[n-]nn5
|
C20H14N7O2-
| 1
| 7
| 2.096
| 9
| 5
| 4
| 22
| 3
| 0
| 53.839102
|
CCC(=O)NC[C@@H]1CCN(C1)C(=O)CCc2c(noc2Cl)C
|
C15H22ClN3O3
| 1
| 4
| 1.94372
| 7
| 2
| 6
| 5
| 0
| 0
| 48.955446
|
CC[C@H](C)n1c(cc(n1)NC(=O)NCCC2CC[NH+](CC2)C)C
|
C17H32N5O+
| 3
| 3
| 1.59882
| 6
| 2
| 6
| 5
| 0
| 1
| 57.559376
|
c1ccnc(c1)C(=O)NC[C@H]2CC[NH+](C2)C[C@@H](CC(F)(F)F)O
|
C15H21F3N3O2+
| 3
| 3
| 0.0295
| 8
| 2
| 6
| 6
| 0
| 1
| 46.977653
|
C[C@@H]1C[NH+](C[C@H](O1)CO)[C@H](C)C(=O)Nc2ccc3c(c2)OC4(O3)CCCCC4
|
C21H31N2O5+
| 3
| 5
| 1.1097
| 7
| 4
| 4
| 6
| 0
| 1
| 63.840583
|
CC[C@@H](C)C[C@H](C(=O)[O-])NC(=O)c1cc(ccc1C(F)(F)F)N(=O)=O
|
C15H16F3N2O5-
| 1
| 5
| 1.8981
| 10
| 1
| 7
| 6
| 1
| 0
| 44.949688
|
c1ccc(cc1)n2c(cc(n2)C(=O)Nc3nc(cs3)CCO)C(=O)N
|
C16H15N5O3S
| 3
| 7
| 1.2148
| 9
| 3
| 6
| 16
| 0
| 0
| 48.967895
|
CCN(Cc1ccc(cc1)C(F)(F)F)C(=O)c2c3cc(ccc3[nH]n2)Cl
|
C18H15ClF3N3O
| 1
| 2
| 4.8974
| 8
| 3
| 4
| 16
| 0
| 0
| 49.634895
|
CC#CCCCC(=O)O[C@@H]1CCN(C[C@H]1[C@H]2CCOC2)C(=O)OC(C)(C)C
|
C21H33NO5
| 0
| 5
| 3.3853
| 6
| 2
| 5
| 0
| 0
| 0
| 64.074169
|
CC(C)c1ccc(nc1)C(=O)N[C@@H](c2ccc(cc2)F)C(C)C
|
C19H23FN2O
| 1
| 2
| 4.4712
| 4
| 2
| 5
| 12
| 0
| 0
| 52.335239
|
COc1cc(cc(c1)OC)C[C@H](CNC(=O)c2ccc(c(c2)Br)F)CO
|
C19H21BrFNO4
| 2
| 4
| 3.1864
| 7
| 2
| 8
| 12
| 0
| 0
| 55.357653
|
Cc1cc(c(c(c1)OC)S(=O)(=O)Nc2ccc(cc2C)Oc3ncccn3)C
|
C20H21N3O4S
| 1
| 6
| 4.00356
| 8
| 3
| 6
| 18
| 0
| 0
| 58.610653
|
Cc1c(c(on1)C(C)C)C(=O)Nc2ccc3c(c2)c(c[nH]3)C(=O)OC
|
C18H19N3O4
| 2
| 5
| 3.62662
| 7
| 3
| 4
| 15
| 0
| 0
| 50.857067
|
O=C1OCC2=C1C(OC)=C(C(OC)=C2C)CC=C(C)CCC(=O)NC(C(=O)OC)C(C)C
|
C24H33NO7
| 1
| 7
| 3.26542
| 8
| 2
| 10
| 6
| 0
| 0
| 70.958169
|
Cc1cc(cnc1)/C=C/C(=O)N2CCN(C[C@@H]2C)c3ccc(cc3)C(=O)[O-]
|
C21H22N3O3-
| 0
| 5
| 1.50402
| 6
| 3
| 4
| 12
| 1
| 0
| 57.335446
|
c1cc(ccc1SCc2nnc(s2)NC(=O)C3CCCCC3)Cl
|
C16H18ClN3OS2
| 1
| 5
| 5.0026
| 7
| 3
| 5
| 11
| 0
| 0
| 52.244274
|
COc1cc(cc(n1)Cl)C(=O)N2[C@@H]3CC[C@H]2C[C@H](C3)NC(=O)[C@H]4C[C@@H]4c5ccccc5
|
C24H26ClN3O3
| 1
| 4
| 3.7991
| 7
| 5
| 5
| 12
| 0
| 0
| 67.462618
|