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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|
C[NH+]1CCCn2c(cc(n2)C(=O)N3CCC(CC3)[C@H]4CCCCN4C(=O)c5ccc(=O)oc5)C1 | C25H34N5O4+ | 1 | 6 | 0.8018 | 9 | 5 | 3 | 11 | 0 | 1 | 75.378962 |
C[NH+]1CCCn2c(cc(n2)C(=O)N3CCC(CC3)[C@@H]4CCCCN4C(=O)c5ccc(=O)oc5)C1 | C25H34N5O4+ | 1 | 6 | 0.8018 | 9 | 5 | 3 | 11 | 0 | 1 | 75.378962 |
c1cc([nH]c1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)C(F)(F)F | C19H20F3N5O3S | 4 | 5 | 2.242 | 12 | 4 | 4 | 10 | 0 | 0 | 59.25286 |
c1cc([nH]c1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)C(F)(F)F | C19H20F3N5O3S | 4 | 5 | 2.242 | 12 | 4 | 4 | 10 | 0 | 0 | 59.25286 |
c1cc([nH]c1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)C(F)(F)F | C19H20F3N5O3S | 4 | 5 | 2.242 | 12 | 4 | 4 | 10 | 0 | 0 | 59.25286 |
c1cc([nH]c1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)C(F)(F)F | C19H20F3N5O3S | 4 | 5 | 2.242 | 12 | 4 | 4 | 10 | 0 | 0 | 59.25286 |
Cc1cc(c2cc(ccc2n1)O)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C24H25N5O4S | 4 | 7 | 2.45732 | 10 | 5 | 4 | 16 | 0 | 0 | 70.517825 |
Cc1cc(c2cc(ccc2n1)O)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C24H25N5O4S | 4 | 7 | 2.45732 | 10 | 5 | 4 | 16 | 0 | 0 | 70.517825 |
Cc1cc(c2cc(ccc2n1)O)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C24H25N5O4S | 4 | 7 | 2.45732 | 10 | 5 | 4 | 16 | 0 | 0 | 70.517825 |
Cc1cc(c2cc(ccc2n1)O)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C24H25N5O4S | 4 | 7 | 2.45732 | 10 | 5 | 4 | 16 | 0 | 0 | 70.517825 |
CC(C)(C)OC(=O)NCC[C@@H](C(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3ccc(=O)oc3)O | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)NCC[C@@H](C(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3ccc(=O)oc3)O | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)NCC[C@H](C(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3ccc(=O)oc3)O | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)NCC[C@H](C(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3ccc(=O)oc3)O | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)NCCOCC(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3ccc(=O)oc3 | C25H37N3O7 | 1 | 7 | 2.4144 | 10 | 3 | 7 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)NCCOCC(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3ccc(=O)oc3 | C25H37N3O7 | 1 | 7 | 2.4144 | 10 | 3 | 7 | 6 | 0 | 0 | 77.585341 |
c1cc(=O)occ1C(=O)N2CCCC[C@@H]2C3CCN(CC3)C(=O)c4cc5c(nc4)CC[NH2+]CC5 | C26H33N4O4+ | 1 | 5 | 1.2439 | 8 | 5 | 3 | 12 | 0 | 1 | 75.372169 |
c1cc(=O)occ1C(=O)N2CCCC[C@H]2C3CCN(CC3)C(=O)c4cc5c(nc4)CC[NH2+]CC5 | C26H33N4O4+ | 1 | 5 | 1.2439 | 8 | 5 | 3 | 12 | 0 | 1 | 75.372169 |
c1cc2nc(nn2cc1F)C(=O)N3CCC(CC3)[C@H]4CCCCN4C(=O)c5ccc(=O)oc5 | C23H24FN5O4 | 0 | 7 | 2.3687 | 10 | 5 | 3 | 16 | 0 | 0 | 65.748032 |
c1cc2nc(nn2cc1F)C(=O)N3CCC(CC3)[C@@H]4CCCCN4C(=O)c5ccc(=O)oc5 | C23H24FN5O4 | 0 | 7 | 2.3687 | 10 | 5 | 3 | 16 | 0 | 0 | 65.748032 |
c1cc(ncc1N2CCOCC2)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(ncc1N2CCOCC2)C(=O)N3CCC(CC3)[C@@H]4CCCCN4C(=O)c5cc(=O)cco5 | C26H32N4O5 | 0 | 7 | 2.4185 | 9 | 5 | 4 | 12 | 0 | 0 | 75.507376 |
C[C@@H](C(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3ccc(=O)oc3)NC(=O)c4ccccn4 | C25H30N4O5 | 1 | 6 | 2.0866 | 9 | 4 | 5 | 12 | 0 | 0 | 72.41379 |
C[C@@H](C(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3ccc(=O)oc3)NC(=O)c4ccccn4 | C25H30N4O5 | 1 | 6 | 2.0866 | 9 | 4 | 5 | 12 | 0 | 0 | 72.41379 |
c1cc(sc1)C(=O)NCC(=O)N2CCC(CC2)[C@H]3CCCCN3C(=O)c4cc(=O)cco4 | C23H27N3O5S | 1 | 6 | 2.3646 | 9 | 4 | 5 | 11 | 0 | 0 | 68.693411 |
c1cc(sc1)C(=O)NCC(=O)N2CCC(CC2)[C@@H]3CCCCN3C(=O)c4cc(=O)cco4 | C23H27N3O5S | 1 | 6 | 2.3646 | 9 | 4 | 5 | 11 | 0 | 0 | 68.693411 |
CS(=O)(=O)Cc1c(cccn1)C(=O)N2CCC(CC2)[C@@H]3CCCCN3C(=O)c4cc(=O)cco4 | C24H29N3O6S | 0 | 7 | 2.1265 | 10 | 4 | 5 | 12 | 0 | 0 | 72.588997 |
CS(=O)(=O)Cc1c(cccn1)C(=O)N2CCC(CC2)[C@H]3CCCCN3C(=O)c4cc(=O)cco4 | C24H29N3O6S | 0 | 7 | 2.1265 | 10 | 4 | 5 | 12 | 0 | 0 | 72.588997 |
c1cc([nH]c1)C(=O)NCCC(=O)N2CCC(CC2)[C@@H]3CCCCN3C(=O)c4cc(=O)cco4 | C24H30N4O5 | 2 | 5 | 2.0213 | 9 | 4 | 6 | 11 | 0 | 0 | 70.65379 |
c1cc([nH]c1)C(=O)NCCC(=O)N2CCC(CC2)[C@H]3CCCCN3C(=O)c4cc(=O)cco4 | C24H30N4O5 | 2 | 5 | 2.0213 | 9 | 4 | 6 | 11 | 0 | 0 | 70.65379 |
CC(C)(C)OC(=O)N[C@H](CC[NH3+])C(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3cc(=O)cco3 | C25H39N4O6+ | 2 | 6 | 1.3984 | 10 | 3 | 6 | 6 | 0 | 1 | 79.216927 |
CC(C)(C)OC(=O)N[C@H](CC[NH3+])C(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3cc(=O)cco3 | C25H39N4O6+ | 2 | 6 | 1.3984 | 10 | 3 | 6 | 6 | 0 | 1 | 79.216927 |
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3cc(=O)cco3 | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3cc(=O)cco3 | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3cc(=O)cco3 | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3cc(=O)cco3 | C25H37N3O7 | 2 | 7 | 2.1488 | 10 | 3 | 6 | 6 | 0 | 0 | 77.585341 |
C[C@H]([C@@H](C(=O)N1CCC(CC1)[C@@H]2CCCCN2C(=O)c3cc(=O)cco3)NC(=O)c4ccccc4)O | C27H33N3O6 | 2 | 6 | 2.0525 | 9 | 4 | 6 | 12 | 0 | 0 | 77.636169 |
C[C@H]([C@@H](C(=O)N1CCC(CC1)[C@H]2CCCCN2C(=O)c3cc(=O)cco3)NC(=O)c4ccccc4)O | C27H33N3O6 | 2 | 6 | 2.0525 | 9 | 4 | 6 | 12 | 0 | 0 | 77.636169 |
c1cc2c(ccnc2c(c1)O)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C23H23N5O4S | 4 | 7 | 2.1489 | 10 | 5 | 4 | 16 | 0 | 0 | 67.424239 |
c1cc2c(ccnc2c(c1)O)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C23H23N5O4S | 4 | 7 | 2.1489 | 10 | 5 | 4 | 16 | 0 | 0 | 67.424239 |
c1cc2c(ccnc2c(c1)O)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C23H23N5O4S | 4 | 7 | 2.1489 | 10 | 5 | 4 | 16 | 0 | 0 | 67.424239 |
c1cc2c(ccnc2c(c1)O)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C23H23N5O4S | 4 | 7 | 2.1489 | 10 | 5 | 4 | 16 | 0 | 0 | 67.424239 |
c1cc(ccc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)OC(F)F | C21H22F2N4O4S | 3 | 6 | 2.4965 | 11 | 4 | 6 | 11 | 0 | 0 | 63.251446 |
c1cc(ccc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)OC(F)F | C21H22F2N4O4S | 3 | 6 | 2.4965 | 11 | 4 | 6 | 11 | 0 | 0 | 63.251446 |
c1cc(ccc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)OC(F)F | C21H22F2N4O4S | 3 | 6 | 2.4965 | 11 | 4 | 6 | 11 | 0 | 0 | 63.251446 |
c1cc(ccc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)OC(F)F | C21H22F2N4O4S | 3 | 6 | 2.4965 | 11 | 4 | 6 | 11 | 0 | 0 | 63.251446 |
c1cc(ccc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)NC(=O)C5CC5 | C24H27N5O4S | 4 | 6 | 2.2436 | 10 | 5 | 6 | 11 | 0 | 0 | 71.851411 |
c1cc(ccc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)NC(=O)C5CC5 | C24H27N5O4S | 4 | 6 | 2.2436 | 10 | 5 | 6 | 11 | 0 | 0 | 71.851411 |
c1cc(ccc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)NC(=O)C5CC5 | C24H27N5O4S | 4 | 6 | 2.2436 | 10 | 5 | 6 | 11 | 0 | 0 | 71.851411 |
c1cc(ccc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)NC(=O)C5CC5 | C24H27N5O4S | 4 | 6 | 2.2436 | 10 | 5 | 6 | 11 | 0 | 0 | 71.851411 |
c1cc2c(cco2)c(c1C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3)O | C22H22N4O5S | 4 | 7 | 2.3469 | 10 | 5 | 4 | 15 | 0 | 0 | 64.699446 |
c1cc2c(cco2)c(c1C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3)O | C22H22N4O5S | 4 | 7 | 2.3469 | 10 | 5 | 4 | 15 | 0 | 0 | 64.699446 |
c1cc2c(cco2)c(c1C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3)O | C22H22N4O5S | 4 | 7 | 2.3469 | 10 | 5 | 4 | 15 | 0 | 0 | 64.699446 |
c1cc2c(cco2)c(c1C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3)O | C22H22N4O5S | 4 | 7 | 2.3469 | 10 | 5 | 4 | 15 | 0 | 0 | 64.699446 |
c1cc(ccc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)N5CCCOC5=O | C24H27N5O5S | 3 | 7 | 2.2418 | 11 | 5 | 5 | 11 | 0 | 0 | 72.653411 |
c1cc(ccc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)N5CCCOC5=O | C24H27N5O5S | 3 | 7 | 2.2418 | 11 | 5 | 5 | 11 | 0 | 0 | 72.653411 |
c1cc(ccc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)N5CCCOC5=O | C24H27N5O5S | 3 | 7 | 2.2418 | 11 | 5 | 5 | 11 | 0 | 0 | 72.653411 |
c1cc(ccc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)N5CCCOC5=O | C24H27N5O5S | 3 | 7 | 2.2418 | 11 | 5 | 5 | 11 | 0 | 0 | 72.653411 |
c1coc(cc1=O)C(=O)N2CCCC[C@H]2C3CCN(CC3)C(=O)C(C(C(=O)[O-])(F)F)(F)F | C20H21F4N2O6- | 0 | 6 | 0.8936 | 12 | 3 | 5 | 6 | 1 | 0 | 58.442653 |
c1coc(cc1=O)C(=O)N2CCCC[C@@H]2C3CCN(CC3)C(=O)C(C(C(=O)[O-])(F)F)(F)F | C20H21F4N2O6- | 0 | 6 | 0.8936 | 12 | 3 | 5 | 6 | 1 | 0 | 58.442653 |
COc1ccc(c(c1OC)C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)F | C22H25FN4O5S | 3 | 7 | 2.0514 | 11 | 4 | 6 | 11 | 0 | 0 | 67.256825 |
COc1ccc(c(c1OC)C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)F | C22H25FN4O5S | 3 | 7 | 2.0514 | 11 | 4 | 6 | 11 | 0 | 0 | 67.256825 |
COc1ccc(c(c1OC)C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)F | C22H25FN4O5S | 3 | 7 | 2.0514 | 11 | 4 | 6 | 11 | 0 | 0 | 67.256825 |
COc1ccc(c(c1OC)C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)F | C22H25FN4O5S | 3 | 7 | 2.0514 | 11 | 4 | 6 | 11 | 0 | 0 | 67.256825 |
COc1cc(c(c(c1F)OC)F)C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2 | C22H24F2N4O5S | 3 | 7 | 2.1905 | 12 | 4 | 6 | 11 | 0 | 0 | 67.147032 |
COc1cc(c(c(c1F)OC)F)C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2 | C22H24F2N4O5S | 3 | 7 | 2.1905 | 12 | 4 | 6 | 11 | 0 | 0 | 67.147032 |
COc1cc(c(c(c1F)OC)F)C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2 | C22H24F2N4O5S | 3 | 7 | 2.1905 | 12 | 4 | 6 | 11 | 0 | 0 | 67.147032 |
COc1cc(c(c(c1F)OC)F)C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2 | C22H24F2N4O5S | 3 | 7 | 2.1905 | 12 | 4 | 6 | 11 | 0 | 0 | 67.147032 |
COc1ccc(cc1CC(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)Cl | C22H25ClN4O4S | 3 | 6 | 2.486 | 10 | 4 | 6 | 11 | 0 | 0 | 68.077825 |
COc1ccc(cc1CC(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)Cl | C22H25ClN4O4S | 3 | 6 | 2.486 | 10 | 4 | 6 | 11 | 0 | 0 | 68.077825 |
COc1ccc(cc1CC(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)Cl | C22H25ClN4O4S | 3 | 6 | 2.486 | 10 | 4 | 6 | 11 | 0 | 0 | 68.077825 |
COc1ccc(cc1CC(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)Cl | C22H25ClN4O4S | 3 | 6 | 2.486 | 10 | 4 | 6 | 11 | 0 | 0 | 68.077825 |
CN(C)c1c(cc(cc1F)C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)F | C22H25F2N5O3S | 3 | 6 | 2.2393 | 11 | 4 | 5 | 11 | 0 | 0 | 67.309825 |
CN(C)c1c(cc(cc1F)C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)F | C22H25F2N5O3S | 3 | 6 | 2.2393 | 11 | 4 | 5 | 11 | 0 | 0 | 67.309825 |
CN(C)c1c(cc(cc1F)C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)F | C22H25F2N5O3S | 3 | 6 | 2.2393 | 11 | 4 | 5 | 11 | 0 | 0 | 67.309825 |
CN(C)c1c(cc(cc1F)C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)F | C22H25F2N5O3S | 3 | 6 | 2.2393 | 11 | 4 | 5 | 11 | 0 | 0 | 67.309825 |
c1cc2c(c(c1)Cl)n[nH]c2C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C21H21ClN6O3S | 4 | 6 | 2.4248 | 11 | 5 | 4 | 15 | 0 | 0 | 65.048653 |
c1cc2c(c(c1)Cl)n[nH]c2C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C21H21ClN6O3S | 4 | 6 | 2.4248 | 11 | 5 | 4 | 15 | 0 | 0 | 65.048653 |
c1cc2c(c(c1)Cl)n[nH]c2C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C21H21ClN6O3S | 4 | 6 | 2.4248 | 11 | 5 | 4 | 15 | 0 | 0 | 65.048653 |
c1cc2c(c(c1)Cl)n[nH]c2C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C21H21ClN6O3S | 4 | 6 | 2.4248 | 11 | 5 | 4 | 15 | 0 | 0 | 65.048653 |
c1cc(c(cc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)O)Br | C20H21BrN4O4S | 4 | 6 | 2.3632 | 10 | 4 | 4 | 11 | 0 | 0 | 62.760653 |
c1cc(c(cc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)O)Br | C20H21BrN4O4S | 4 | 6 | 2.3632 | 10 | 4 | 4 | 11 | 0 | 0 | 62.760653 |
c1cc(c(cc1C(=O)N[C@H]2CCc3c(sc(n3)NC(=O)[C@H]4CCNC(=O)C4)C2)O)Br | C20H21BrN4O4S | 4 | 6 | 2.3632 | 10 | 4 | 4 | 11 | 0 | 0 | 62.760653 |
c1cc(c(cc1C(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)[C@@H]4CCNC(=O)C4)C2)O)Br | C20H21BrN4O4S | 4 | 6 | 2.3632 | 10 | 4 | 4 | 11 | 0 | 0 | 62.760653 |
c1cc(ccc1c2ccn[nH]2)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 4 | 6 | 2.2852 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
c1cc(ccc1c2ccn[nH]2)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 4 | 6 | 2.2852 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
c1cc(ccc1c2ccn[nH]2)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 4 | 6 | 2.2852 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
c1cc(ccc1c2ccn[nH]2)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 4 | 6 | 2.2852 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
C[C@H](CC(=O)N[C@@H]1CCc2c(sc(n2)NC(=O)[C@@H]3CCNC(=O)C3)C1)Oc4ccccc4 | C23H28N4O4S | 3 | 6 | 2.4389 | 9 | 4 | 7 | 11 | 0 | 0 | 69.658204 |
C[C@H](CC(=O)N[C@H]1CCc2c(sc(n2)NC(=O)[C@@H]3CCNC(=O)C3)C1)Oc4ccccc4 | C23H28N4O4S | 3 | 6 | 2.4389 | 9 | 4 | 7 | 11 | 0 | 0 | 69.658204 |
C[C@H](CC(=O)N[C@@H]1CCc2c(sc(n2)NC(=O)[C@H]3CCNC(=O)C3)C1)Oc4ccccc4 | C23H28N4O4S | 3 | 6 | 2.4389 | 9 | 4 | 7 | 11 | 0 | 0 | 69.658204 |
C[C@H](CC(=O)N[C@H]1CCc2c(sc(n2)NC(=O)[C@H]3CCNC(=O)C3)C1)Oc4ccccc4 | C23H28N4O4S | 3 | 6 | 2.4389 | 9 | 4 | 7 | 11 | 0 | 0 | 69.658204 |
c1cnn(c1)c2ccc(cc2)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 3 | 7 | 2.0808 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
c1cnn(c1)c2ccc(cc2)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 3 | 7 | 2.0808 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
c1cnn(c1)c2ccc(cc2)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 3 | 7 | 2.0808 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
c1cnn(c1)c2ccc(cc2)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C23H24N6O3S | 3 | 7 | 2.0808 | 10 | 5 | 5 | 16 | 0 | 0 | 68.389032 |
Cc1cc(cc2c1[nH]nc2)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C22H24N6O3S | 4 | 6 | 2.07982 | 10 | 5 | 4 | 15 | 0 | 0 | 66.629032 |
Cc1cc(cc2c1[nH]nc2)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@@H]5CCNC(=O)C5)C3 | C22H24N6O3S | 4 | 6 | 2.07982 | 10 | 5 | 4 | 15 | 0 | 0 | 66.629032 |
Cc1cc(cc2c1[nH]nc2)C(=O)N[C@@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C22H24N6O3S | 4 | 6 | 2.07982 | 10 | 5 | 4 | 15 | 0 | 0 | 66.629032 |
Cc1cc(cc2c1[nH]nc2)C(=O)N[C@H]3CCc4c(sc(n4)NC(=O)[C@H]5CCNC(=O)C5)C3 | C22H24N6O3S | 4 | 6 | 2.07982 | 10 | 5 | 4 | 15 | 0 | 0 | 66.629032 |