smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2cc(C)c3cc(NC(=S)NCCC[N@H+]4CCc5ccccc5C4)ccc3n2)CC1 ZINC000004791478 552484687 /nfs/dbraw/zinc/48/46/87/552484687.db2.gz YDPZMUWTVKPGBB-UHFFFAOYSA-N 1 3 502.732 4.420 50 0 KIAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)NCCC[N@@H+]4CCc5ccccc5C4)ccc3n2)CC1 ZINC000004791478 552484684 /nfs/dbraw/zinc/48/46/84/552484684.db2.gz YDPZMUWTVKPGBB-UHFFFAOYSA-N 1 3 502.732 4.420 50 0 KIAAHO CN(C)C[C@H](O)COc1c(Cl)cc(Cc2cc(Cl)c(OC[C@@H](O)C[NH+](C)C)c(Cl)c2)cc1Cl ZINC000006878681 552975923 /nfs/dbraw/zinc/97/59/23/552975923.db2.gz UJXRCVVXSDJMBG-IRXDYDNUSA-N 1 3 540.315 4.494 50 0 KIAAHO CN(C)C[C@@H](O)COc1c(Cl)cc(Cc2cc(Cl)c(OC[C@H](O)C[NH+](C)C)c(Cl)c2)cc1Cl ZINC000006878684 552975911 /nfs/dbraw/zinc/97/59/11/552975911.db2.gz UJXRCVVXSDJMBG-IAGOWNOFSA-N 1 3 540.315 4.494 50 0 KIAAHO C[N@@H+](CCCNCc1cccn1-c1nnc(N2CCN(Cc3ccccc3)CC2)s1)C1CCCCC1 ZINC000009265754 553229870 /nfs/dbraw/zinc/22/98/70/553229870.db2.gz SZHYMLFZFHJZIG-UHFFFAOYSA-N 1 3 507.752 4.395 50 0 KIAAHO C[N@H+](CCCNCc1cccn1-c1nnc(N2CCN(Cc3ccccc3)CC2)s1)C1CCCCC1 ZINC000009265754 553229869 /nfs/dbraw/zinc/22/98/69/553229869.db2.gz SZHYMLFZFHJZIG-UHFFFAOYSA-N 1 3 507.752 4.395 50 0 KIAAHO COc1ccc(CC[NH2+]Cc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)c(OC)c1 ZINC000009265776 553229832 /nfs/dbraw/zinc/22/98/32/553229832.db2.gz TZBVBTMTQXBBBK-UHFFFAOYSA-N 1 3 510.708 4.133 50 0 KIAAHO O=C1C[C@H](NC2CCCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CCCCCCC3)C2=O)cc1 ZINC000014257444 553506683 /nfs/dbraw/zinc/50/66/83/553506683.db2.gz QRLQFLACYYHCHT-UIOOFZCWSA-N 1 3 522.690 4.355 50 0 KIAAHO C[N@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 ZINC000014532941 553517571 /nfs/dbraw/zinc/51/75/71/553517571.db2.gz ZXVUCIVYXJUCPC-WMTXJRDZSA-N 1 3 504.597 4.218 50 0 KIAAHO C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 ZINC000014532941 553517569 /nfs/dbraw/zinc/51/75/69/553517569.db2.gz ZXVUCIVYXJUCPC-WMTXJRDZSA-N 1 3 504.597 4.218 50 0 KIAAHO C[N@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 ZINC000014532942 553517640 /nfs/dbraw/zinc/51/76/40/553517640.db2.gz ZXVUCIVYXJUCPC-ZDXQCDESSA-N 1 3 504.597 4.218 50 0 KIAAHO C[N@@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 ZINC000014532942 553517637 /nfs/dbraw/zinc/51/76/37/553517637.db2.gz ZXVUCIVYXJUCPC-ZDXQCDESSA-N 1 3 504.597 4.218 50 0 KIAAHO CN(C)[C@@H]1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+](Cc3ccc4ccccc4c3)C2)C1 ZINC000014745273 553520005 /nfs/dbraw/zinc/52/00/05/553520005.db2.gz FBWDIRMFQWLKLS-CERRFVOPSA-N 1 3 502.634 4.218 50 0 KIAAHO CN(C)[C@@H]1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+](Cc3ccc4ccccc4c3)C2)C1 ZINC000014745273 553520004 /nfs/dbraw/zinc/52/00/04/553520004.db2.gz FBWDIRMFQWLKLS-CERRFVOPSA-N 1 3 502.634 4.218 50 0 KIAAHO CN(C)[C@H]1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+](Cc3ccc4ccccc4c3)C2)C1 ZINC000014745274 553520106 /nfs/dbraw/zinc/52/01/06/553520106.db2.gz FBWDIRMFQWLKLS-QQNWGBJXSA-N 1 3 502.634 4.218 50 0 KIAAHO CN(C)[C@H]1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+](Cc3ccc4ccccc4c3)C2)C1 ZINC000014745274 553520104 /nfs/dbraw/zinc/52/01/04/553520104.db2.gz FBWDIRMFQWLKLS-QQNWGBJXSA-N 1 3 502.634 4.218 50 0 KIAAHO COc1ccc(CC[NH2+]Cc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)cc1OC ZINC000020576567 553676199 /nfs/dbraw/zinc/67/61/99/553676199.db2.gz VNQZRSKTTOTWSQ-UHFFFAOYSA-N 1 3 510.708 4.133 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@@H]12 ZINC000035908061 554092313 /nfs/dbraw/zinc/09/23/13/554092313.db2.gz MSLQZAASJKLDBH-BDYUSTAISA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000035908061 554092310 /nfs/dbraw/zinc/09/23/10/554092310.db2.gz MSLQZAASJKLDBH-BDYUSTAISA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(NCC[NH+]1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000035908109 554092224 /nfs/dbraw/zinc/09/22/24/554092224.db2.gz FCDOLTPCNOPQPX-BDYUSTAISA-N 1 3 530.635 4.049 50 0 KIAAHO COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1n2C[C@@H](O)C[NH2+]CCOc1ccccc1OC ZINC000067664987 554533350 /nfs/dbraw/zinc/53/33/50/554533350.db2.gz BUCQRVKKTLMWQH-RRPNLBNLSA-N 1 3 629.754 4.250 50 0 in-vitro KIAAHO COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1n2C[C@H](O)C[NH2+]CCOc1ccccc1OC ZINC000067664990 554533281 /nfs/dbraw/zinc/53/32/81/554533281.db2.gz BUCQRVKKTLMWQH-KAYWLYCHSA-N 1 3 629.754 4.250 50 0 in-vitro KIAAHO COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1n2C[C@@H](O)C[NH2+]CCOc1ccccc1OC ZINC000067664992 554533267 /nfs/dbraw/zinc/53/32/67/554533267.db2.gz BUCQRVKKTLMWQH-SVBPBHIXSA-N 1 3 629.754 4.250 50 0 in-vitro KIAAHO COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1n2C[C@H](O)C[NH2+]CCOc1ccccc1OC ZINC000067664994 554533310 /nfs/dbraw/zinc/53/33/10/554533310.db2.gz BUCQRVKKTLMWQH-SXOMAYOGSA-N 1 3 629.754 4.250 50 0 in-vitro KIAAHO CCCN(CCC)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[NH+](CCC)CCC)cc2)cc1 ZINC000101413374 554764431 /nfs/dbraw/zinc/76/44/31/554764431.db2.gz KWWXKVKYABLEJV-CLJLJLNGSA-N 1 3 564.789 4.243 50 0 KIAAHO CCCN(CCC)C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+](CCC)CCC)cc2)cc1 ZINC000101413375 554764392 /nfs/dbraw/zinc/76/43/92/554764392.db2.gz KWWXKVKYABLEJV-UIOOFZCWSA-N 1 3 564.789 4.243 50 0 KIAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102526335 554952137 /nfs/dbraw/zinc/95/21/37/554952137.db2.gz XWNSORQMHNPJCF-HNPKZYAISA-N 1 3 535.729 4.310 50 0 KIAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102526335 554952135 /nfs/dbraw/zinc/95/21/35/554952135.db2.gz XWNSORQMHNPJCF-HNPKZYAISA-N 1 3 535.729 4.310 50 0 KIAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102526339 554952235 /nfs/dbraw/zinc/95/22/35/554952235.db2.gz XWNSORQMHNPJCF-VCTRFXNDSA-N 1 3 535.729 4.310 50 0 KIAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102526339 554952234 /nfs/dbraw/zinc/95/22/34/554952234.db2.gz XWNSORQMHNPJCF-VCTRFXNDSA-N 1 3 535.729 4.310 50 0 KIAAHO CNCNC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)NC[NH2+]C)cc3)c(F)c2F)cc1 ZINC000102926064 555150415 /nfs/dbraw/zinc/15/04/15/555150415.db2.gz WUHLWWVTDMCNFY-UHFFFAOYSA-N 1 3 536.486 4.424 50 0 KIAAHO O=C1C[C@@H](NC2CCCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCCCCCC3)C2=O)cc1 ZINC000103128922 555297236 /nfs/dbraw/zinc/29/72/36/555297236.db2.gz QRLQFLACYYHCHT-CLJLJLNGSA-N 1 3 522.690 4.355 50 0 KIAAHO O=C(NCC[NH+]1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104920785 571388042 /nfs/dbraw/zinc/38/80/42/571388042.db2.gz FCDOLTPCNOPQPX-XNMGPUDCSA-N 1 3 530.635 4.049 50 0 KIAAHO O=C(NCC[NH+]1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104920788 571387986 /nfs/dbraw/zinc/38/79/86/571387986.db2.gz FCDOLTPCNOPQPX-AHKZPQOWSA-N 1 3 530.635 4.049 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@H]12 ZINC000104920874 571387965 /nfs/dbraw/zinc/38/79/65/571387965.db2.gz MSLQZAASJKLDBH-XNMGPUDCSA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104920874 571387964 /nfs/dbraw/zinc/38/79/64/571387964.db2.gz MSLQZAASJKLDBH-XNMGPUDCSA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@H]12 ZINC000104920877 571387938 /nfs/dbraw/zinc/38/79/38/571387938.db2.gz MSLQZAASJKLDBH-AHKZPQOWSA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104920877 571387937 /nfs/dbraw/zinc/38/79/37/571387937.db2.gz MSLQZAASJKLDBH-AHKZPQOWSA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(NCC[NH+]1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000169677278 571554875 /nfs/dbraw/zinc/55/48/75/571554875.db2.gz FCDOLTPCNOPQPX-VPUSJEBWSA-N 1 3 530.635 4.049 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CCc3ccccc3)C[C@@H]12 ZINC000169677726 571555370 /nfs/dbraw/zinc/55/53/70/571555370.db2.gz MSLQZAASJKLDBH-VPUSJEBWSA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(NCCN1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000169677726 571555369 /nfs/dbraw/zinc/55/53/69/571555369.db2.gz MSLQZAASJKLDBH-VPUSJEBWSA-N 1 3 514.636 4.213 50 0 KIAAHO O=C(CC[NH2+]CCc1ccc(Cl)c(Cl)c1)N(CCNC[C@H](O)c1cccc2c1OCC(=O)N2)C1CCCCC1 ZINC000230499113 572187054 /nfs/dbraw/zinc/18/70/54/572187054.db2.gz WVRBXBROEPXZHF-SANMLTNESA-N 1 3 577.553 4.331 50 0 in-vitro KIAAHO