text
stringlengths 1
2.03k
| formula
stringlengths 1
25
⌀ | NumHDonors
int64 0
131
⌀ | NumHAcceptors
int64 0
276
⌀ | MolLogP
float64 -98.2
181
⌀ | NumHeteroatoms
int64 0
384
⌀ | RingCount
int64 0
85
⌀ | NumRotatableBonds
int64 0
294
⌀ | NumAromaticBonds
int64 0
432
⌀ | NumAcidGroups
int64 0
48
⌀ | NumBasicGroups
int64 0
56
⌀ | Apol
float64 0.2
1.48k
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)(C)OC(=O)NCC(C)(C)C(=O)N[C@@H]1CCc2c(sc(n2)NC(=O)[C@H]3CCNC(=O)C3)C1 | C23H35N5O5S | 4 | 7 | 2.1322 | 11 | 3 | 6 | 5 | 0 | 0 | 76.227755 |
CC(C)(C)OC(=O)NCC(C)(C)C(=O)N[C@@H]1CCc2c(sc(n2)NC(=O)[C@@H]3CCNC(=O)C3)C1 | C23H35N5O5S | 4 | 7 | 2.1322 | 11 | 3 | 6 | 5 | 0 | 0 | 76.227755 |
Cc1ccc(=O)n(n1)C(C)(C)C(=O)N2CCC(CC2)[C@@H]3CCCCN3C(=O)c4cc(=O)cco4 | C25H32N4O5 | 0 | 7 | 2.17352 | 9 | 4 | 4 | 12 | 0 | 0 | 73.747376 |
Cc1ccc(=O)n(n1)C(C)(C)C(=O)N2CCC(CC2)[C@H]3CCCCN3C(=O)c4cc(=O)cco4 | C25H32N4O5 | 0 | 7 | 2.17352 | 9 | 4 | 4 | 12 | 0 | 0 | 73.747376 |
c1cc(nc(c1)N2CCOCC2)C(=O)N3CCC(CC3)[C@H]4CCCCN4C(=O)c5cc(=O)cco5 | C26H32N4O5 | 0 | 7 | 2.4185 | 9 | 5 | 4 | 12 | 0 | 0 | 75.507376 |
c1cc(nc(c1)N2CCOCC2)C(=O)N3CCC(CC3)[C@@H]4CCCCN4C(=O)c5cc(=O)cco5 | C26H32N4O5 | 0 | 7 | 2.4185 | 9 | 5 | 4 | 12 | 0 | 0 | 75.507376 |
c1ccc2c(c1)CC(C2)CC(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C24H28N4O3S | 3 | 5 | 2.3864 | 8 | 5 | 5 | 11 | 0 | 0 | 70.616204 |
c1ccc2c(c1)CC(C2)CC(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C24H28N4O3S | 3 | 5 | 2.3864 | 8 | 5 | 5 | 11 | 0 | 0 | 70.616204 |
c1ccc2c(c1)CC(C2)CC(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C24H28N4O3S | 3 | 5 | 2.3864 | 8 | 5 | 5 | 11 | 0 | 0 | 70.616204 |
c1ccc2c(c1)CC(C2)CC(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C24H28N4O3S | 3 | 5 | 2.3864 | 8 | 5 | 5 | 11 | 0 | 0 | 70.616204 |
COC(=O)CCCCCC(=O)Nc1nc2c(s1)C[C@H](CC2)NC(=O)C[NH+]3CCSCC3 | C21H33N4O4S2+ | 3 | 7 | 0.8103 | 10 | 3 | 10 | 5 | 0 | 1 | 72.372169 |
COC(=O)CCCCCC(=O)Nc1nc2c(s1)C[C@@H](CC2)NC(=O)C[NH+]3CCSCC3 | C21H33N4O4S2+ | 3 | 7 | 0.8103 | 10 | 3 | 10 | 5 | 0 | 1 | 72.372169 |
CC[C@@H](C(=O)N[C@@H]1CCc2c(sc(n2)NC(=O)CCCCCC(=O)OC)C1)NC(=O)C | C21H32N4O5S | 3 | 7 | 2.0933 | 10 | 2 | 11 | 5 | 0 | 0 | 69.607376 |
CC[C@@H](C(=O)N[C@H]1CCc2c(sc(n2)NC(=O)CCCCCC(=O)OC)C1)NC(=O)C | C21H32N4O5S | 3 | 7 | 2.0933 | 10 | 2 | 11 | 5 | 0 | 0 | 69.607376 |
CC[C@H](C(=O)N[C@@H]1CCc2c(sc(n2)NC(=O)CCCCCC(=O)OC)C1)NC(=O)C | C21H32N4O5S | 3 | 7 | 2.0933 | 10 | 2 | 11 | 5 | 0 | 0 | 69.607376 |
CC[C@H](C(=O)N[C@H]1CCc2c(sc(n2)NC(=O)CCCCCC(=O)OC)C1)NC(=O)C | C21H32N4O5S | 3 | 7 | 2.0933 | 10 | 2 | 11 | 5 | 0 | 0 | 69.607376 |
c1cc(oc1)CNC(=O)/C=C/C(=O)N2CCC(CC2)[C@@H]3CCCCN3C(=O)c4cc(=O)cco4 | C25H29N3O6 | 1 | 6 | 2.3387 | 9 | 4 | 6 | 11 | 0 | 0 | 71.448997 |