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)C2CC2)C(=O)Nc3c(cccc3F)OC4COC4
|
C19H18FNO3
| 1
| 3
| 3.733
| 5
| 4
| 5
| 12
| 0
| 0
| 49.505274
|
CC(C)(C)OC(=O)N1CC[C@@](C1)(C[NH+]2CCC[C@H](C2)Cc3ccccc3)O
|
C22H35N2O3+
| 2
| 3
| 1.8959
| 5
| 3
| 4
| 6
| 0
| 1
| 66.663755
|
Cc1ccc(cc1NC(=O)Nc2c(nc(cn2)C)Br)F
|
C13H12BrFN4O
| 2
| 3
| 3.63904
| 7
| 2
| 2
| 12
| 0
| 0
| 39.690516
|
COCC[NH+]1CC[C@H]2CC[C@@H](C1)N2C(=O)c3c(nco3)C4CC4
|
C17H26N3O3+
| 1
| 4
| 0.4602
| 6
| 4
| 5
| 5
| 0
| 1
| 52.962618
|
C[C@H](C#N)C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c3cn(cn3)C
|
C17H23N5O2
| 1
| 5
| 1.07918
| 7
| 3
| 4
| 5
| 0
| 0
| 52.360239
|
CCOCc1nnc(n1CCc2ccc(s2)Cl)N3CCN4[C@H](C3)CCC4=O
|
C18H24ClN5O2S
| 0
| 7
| 2.5832
| 9
| 4
| 7
| 10
| 0
| 0
| 59.867032
|
CCc1cccc(c1)S(=O)(=O)NC(C)(C)C(=O)NCC2CCCCC2
|
C19H30N2O3S
| 2
| 3
| 3.0024
| 6
| 2
| 7
| 6
| 0
| 0
| 60.94979
|
C[C@@H](CN(C)c1nnc(n1C[C@@]2(CC[NH+](C2)C)O)COc3ccc(cc3)Cl)c4nccs4
|
C22H30ClN6O2S+
| 2
| 8
| 1.8564
| 10
| 4
| 9
| 16
| 0
| 1
| 72.00779
|
CN(CCNC(=O)Nc1ccnc(n1)Cc2ccccc2)S(=O)(=O)c3cccs3
|
C19H21N5O3S2
| 2
| 6
| 2.5711
| 10
| 3
| 8
| 17
| 0
| 0
| 61.148653
|
CNS(=O)(=O)Cc1ccc(cc1)CNC(=O)[C@@H]2CCC[C@H]3[C@H]2CCCC3
|
C20H30N2O3S
| 2
| 3
| 2.9585
| 6
| 3
| 6
| 6
| 0
| 0
| 62.70979
|
CC(C)(C)OC(=O)Nc1cc(c(cc1Nc2ccc(cc2O)F)F)F
|
C17H17F3N2O3
| 3
| 4
| 4.9001
| 8
| 2
| 3
| 12
| 0
| 0
| 47.532481
|
c1ccc(cc1)c2cncnc2c3cc(cc(c3F)C(F)(F)F)Cl
|
C17H9ClF4N2
| 0
| 2
| 5.6219
| 7
| 3
| 2
| 18
| 0
| 0
| 42.529137
|
CCn1ccc(n1)C(=O)N2CCC[C@H](C2)Nc3nccc(n3)OC
|
C16H22N6O2
| 1
| 7
| 1.4183
| 8
| 3
| 5
| 11
| 0
| 0
| 51.033446
|
CC(C)(C)[C@@H](CC1CCCCC1)NC(=O)NCCCn2ccnc2
|
C19H34N4O
| 2
| 3
| 3.9575
| 5
| 2
| 7
| 5
| 0
| 0
| 61.312962
|
Cc1nc(n(n1)CC[NH2+]CC2(CC2)CCNC(=O)C[C@@H]3C[C@H]3C)C
|
C18H32N5O+
| 2
| 4
| 0.79094
| 6
| 3
| 10
| 5
| 0
| 1
| 59.319376
|
CCOCc1nnc(n1C[C@]2(CCOC2)OC)N(C[C@@H]3CCOC3)C4CC4
|
C19H32N4O4
| 0
| 8
| 1.6254
| 8
| 4
| 10
| 5
| 0
| 0
| 62.385376
|
Cc1c2c(oc(c2)C(=O)N[C@H]3C[C@H](C3)[NH2+]Cc4nnn(c4)C)ccc1
|
C18H22N5O2+
| 2
| 5
| 0.89412
| 7
| 4
| 5
| 15
| 0
| 1
| 53.453446
|
CCC[C@H](C(=O)N1Cc2nccn2C[C@@H](C1)C[NH+](C)C)NC(=O)C
|
C17H30N5O2+
| 2
| 4
| -0.7092
| 7
| 2
| 6
| 5
| 0
| 1
| 57.02779
|
Cc1cc(cc(c1)NC(=O)C(=O)NCCC(=O)N2CC[NH+](CC2)C)C
|
C18H27N4O3+
| 3
| 3
| -0.89486
| 7
| 2
| 4
| 6
| 0
| 1
| 56.489411
|
CC(C)(C)OCCCn1cc(nn1)COc2cccc(c2)c3n[n-]nn3
|
C17H22N7O2-
| 0
| 8
| 1.8715
| 9
| 3
| 8
| 16
| 3
| 0
| 53.893446
|
c1cc2c(c(c1)NC(=O)N3Cc4ccnn4C[C@H](C3)C(=O)N5CCCC5)nsn2
|
C19H21N7O2S
| 1
| 7
| 2.1741
| 10
| 5
| 2
| 15
| 0
| 0
| 59.646653
|
CC(C)Oc1ccncc1COC(=O)c2cn(c3c2cccc3)C
|
C19H20N2O3
| 0
| 5
| 3.7175
| 5
| 3
| 5
| 16
| 0
| 0
| 51.38186
|
CCc1cc(c(nc1NC(=O)C2CCC3(CC2)CC3)C)Br
|
C17H23BrN2O
| 1
| 2
| 4.62382
| 4
| 3
| 3
| 6
| 0
| 0
| 51.308239
|
C[C@@H]1CN(CC[C@H]1NC(=O)c2cncs2)C(=O)C3CCC=CCC3
|
C18H25N3O2S
| 1
| 4
| 2.8563
| 6
| 3
| 3
| 5
| 0
| 0
| 56.153825
|
CC1(C[C@@H]2C[C@H]2C1)C(=O)N3C[C@H]4CN(C[C@H]4C3)CC#N
|
C16H23N3O
| 0
| 3
| 1.33638
| 4
| 4
| 2
| 0
| 0
| 1
| 47.598239
|
C/C(=C\OC)/C(=O)N1CCC(CC1)OC2CCN(CC2)C(=O)Cc3ccc(cc3OC)Cl
|
C24H33ClN2O5
| 0
| 5
| 3.4399
| 8
| 3
| 7
| 6
| 0
| 0
| 72.634169
|
Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H](C2)C(=O)N[C@H](C)c3csnn3
|
C17H22N4O3S2
| 1
| 6
| 2.12462
| 9
| 3
| 5
| 11
| 0
| 0
| 57.195446
|
c1cc(nc(c1c2n[n-]nn2)N3CC[NH+](CC3)C4CCOCC4)C(F)(F)F
|
C16H20F3N7O
| 1
| 6
| -0.2065
| 11
| 4
| 3
| 11
| 3
| 1
| 51.66886
|
C1C[C@@]2([C@H](C1)C2)C(=O)N[C@H]3C[C@@H](C3)[NH2+]CC4CC5(C4)CCC5
|
C19H31N2O+
| 2
| 1
| 1.9675
| 3
| 5
| 5
| 0
| 0
| 1
| 57.112583
|
C[C@@H]1CN(C[C@H]1C[NH2+]CC(=O)N(C)C2CCCCC2)C(=O)c3cn[nH]n3
|
C18H31N6O2+
| 2
| 4
| -0.1327
| 8
| 3
| 6
| 5
| 0
| 1
| 60.554583
|
C[C@@]12C[NH+](C[C@@H]1CN(C2)C(=O)[C@H]3CCCc4c3n[nH]n4)CC(=O)NCC#N
|
C18H26N7O2+
| 3
| 5
| -1.77242
| 9
| 4
| 4
| 5
| 0
| 1
| 58.320618
|
C[C@@H](CCOc1ccccc1)C(=O)NCC2(CCC2)c3cccc(c3)Cl
|
C22H26ClNO2
| 1
| 2
| 4.9831
| 4
| 3
| 8
| 12
| 0
| 0
| 60.940618
|
C[C@@H](C[NH+](C)[C@H](C)C(=O)N1CCc2c1cccc2)NC(=O)C=C(C)C
|
C20H30N3O2+
| 2
| 2
| 0.9498
| 5
| 2
| 6
| 6
| 0
| 1
| 60.10779
|
CCn1cc(cn1)C(=O)N2C[C@H]([C@@H](C2)Nc3cnc4ccc(cc4n3)F)C
|
C19H21FN6O
| 1
| 6
| 2.5579
| 8
| 4
| 4
| 16
| 0
| 0
| 55.401653
|
CCOc1ccc(cc1)O[C@@H](C)c2nnc(n2Cc3c(nns3)C)N4CCOC(C4)(C)C
|
C22H30N6O3S
| 0
| 10
| 3.64022
| 10
| 4
| 8
| 16
| 0
| 0
| 70.62979
|
c1cn(nc1NCC(=O)NC(=O)NCC(F)(F)F)CCC(F)(F)F
|
C11H13F6N5O2
| 3
| 5
| 1.6355
| 13
| 1
| 6
| 5
| 0
| 0
| 38.474309
|
COC1(CCCC1)C[NH2+]C2CC[NH+](CC2)CC3CC3
|
C16H32N2O+2
| 2
| 1
| -0.0337
| 3
| 3
| 6
| 0
| 0
| 2
| 52.499376
|
C[C@@H](CCNC(=O)c1cc2c(cn1)OCCO2)NC(=O)C3CC3
|
C16H21N3O4
| 2
| 5
| 0.8874
| 7
| 3
| 6
| 6
| 0
| 0
| 48.670653
|
Cc1ccccc1CNC(=O)C[NH+]2C[C@H]([C@H](C2)O)NC(=O)[C@]34C[C@H]3COC4
|
C20H28N3O4+
| 4
| 4
| -1.60808
| 7
| 4
| 6
| 6
| 0
| 1
| 60.378204
|
C[C@@H](C1CC[NH+](CC1)CCc2ccccc2C(=O)[O-])NC(=O)OC(C)(C)C
|
C21H32N2O4
| 2
| 4
| 0.8007
| 6
| 2
| 6
| 6
| 1
| 1
| 63.705376
|
CC[C@H](c1ccc(c(c1)OC)OC)NC(=O)c2c(cn(n2)c3ccc(cc3)C(C)C)O
|
C24H29N3O4
| 2
| 6
| 4.5996
| 7
| 3
| 8
| 17
| 0
| 0
| 68.084997
|
Cc1ccc(cn1)CCNC(=O)C(=O)NCC[C@@H]2CCCC[C@@H]2C
|
C19H29N3O2
| 2
| 3
| 2.38132
| 5
| 2
| 6
| 6
| 0
| 0
| 57.680997
|
CCc1ccc(cc1)C[NH2+]C[C@H](C)NC(=O)c2c(nsc2C)C
|
C18H26N3OS+
| 2
| 3
| 2.20424
| 5
| 2
| 7
| 11
| 0
| 1
| 56.018618
|
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N[C@@H](c3ccc(cc3)Cl)C4CC4
|
C22H26ClN3O3S
| 1
| 3
| 3.81562
| 8
| 4
| 5
| 12
| 0
| 0
| 66.842618
|
CC(=C1CCCC1)C(=O)N2CC3(C2)CC[NH+](C3)CCOCC4CC4
|
C20H33N2O2+
| 1
| 2
| 1.4207
| 4
| 4
| 6
| 0
| 0
| 1
| 61.008169
|
Cc1ccccc1C2(CCC2)NC(=O)NC3CC(C3)COC
|
C18H26N2O2
| 2
| 2
| 3.09842
| 4
| 3
| 5
| 6
| 0
| 0
| 52.820618
|
CCOc1cc(ccc1OC(F)F)CN(C)C(=O)C(=O)Nc2ccc(cc2)N3CCC(CC3)C
|
C25H31F2N3O4
| 1
| 5
| 4.5201
| 9
| 3
| 8
| 12
| 0
| 0
| 72.292583
|
Cc1cc(cc(c1O)C)CCNC(=O)C(=O)Nc2cnn(c2)CC[NH+]3CCOCC3
|
C21H30N5O4+
| 4
| 6
| -0.58196
| 9
| 3
| 7
| 11
| 0
| 1
| 65.67179
|
c1ccc(c(c1)C(F)(F)F)NC(=S)NCCN2CCC(C2)(F)F
|
C14H16F5N3S
| 2
| 2
| 3.3328
| 9
| 2
| 4
| 6
| 0
| 1
| 44.293688
|
Cc1c(c(nc2c1c(=O)[nH]n2C)C)CC(=O)N3C[C@@H]4CCC[C@@]4(C3)CNC(=O)OC(C)(C)C
|
C24H35N5O4
| 2
| 6
| 2.57434
| 9
| 4
| 4
| 10
| 0
| 0
| 74.285755
|
c1cc2nncn2cc1C(=O)N3CCCC[C@@H]3c4cc(n[nH]4)NC(=O)c5c[nH+]c6n5cc(cc6)F
|
C23H21FN9O2+
| 2
| 7
| 2.278
| 12
| 6
| 4
| 25
| 0
| 1
| 66.543653
|
CC(C)CCC(=O)NCCN(Cc1ccccc1)C(=O)c2cc[nH]c2
|
C20H27N3O2
| 2
| 2
| 3.2095
| 5
| 2
| 9
| 11
| 0
| 0
| 58.107411
|
C[C@@H](CC(=O)NCCCN(c1cccc(n1)F)C2CC2)[C@@H]3CCCO3
|
C19H28FN3O2
| 1
| 4
| 2.901
| 6
| 3
| 9
| 6
| 0
| 0
| 57.571204
|
CN(CCC[NH3+])C(=O)c1c(ncnc1OC)OC
|
C11H19N4O3+
| 1
| 5
| -0.8022
| 7
| 1
| 6
| 6
| 0
| 1
| 38.835067
|