smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(=O)C[N@H+]2CCCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)CC1 ZINC000460358982 1075842454 /nfs/dbraw/zinc/84/24/54/1075842454.db2.gz YQANPYGYCQOIHN-UHFFFAOYSA-N 2 2 401.471 0.757 20 5 HCBDLP C[NH+]1CCN(C(=O)C[N@@H+]2CCCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)CC1 ZINC000460358982 1075842453 /nfs/dbraw/zinc/84/24/53/1075842453.db2.gz YQANPYGYCQOIHN-UHFFFAOYSA-N 2 2 401.471 0.757 20 5 HCBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000498410382 1078573299 /nfs/dbraw/zinc/57/32/99/1078573299.db2.gz AEOIWMWMMCGTHP-UHFFFAOYSA-N 2 2 419.482 0.805 20 5 HCBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000498410382 1078573293 /nfs/dbraw/zinc/57/32/93/1078573293.db2.gz AEOIWMWMMCGTHP-UHFFFAOYSA-N 2 2 419.482 0.805 20 5 HCBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000498414914 1078583738 /nfs/dbraw/zinc/58/37/38/1078583738.db2.gz NLECFDAGHKMIKK-UHFFFAOYSA-N 2 2 420.514 0.878 20 5 HCBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000498414914 1078583730 /nfs/dbraw/zinc/58/37/30/1078583730.db2.gz NLECFDAGHKMIKK-UHFFFAOYSA-N 2 2 420.514 0.878 20 5 HCBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000498426577 1078590551 /nfs/dbraw/zinc/59/05/51/1078590551.db2.gz WSNNCNPEDPPDOE-UHFFFAOYSA-N 2 2 417.466 0.675 20 5 HCBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000498426577 1078590542 /nfs/dbraw/zinc/59/05/42/1078590542.db2.gz WSNNCNPEDPPDOE-UHFFFAOYSA-N 2 2 417.466 0.675 20 5 HCBDLP COc1ccc(C(=O)NCC(=O)N(C)CC[N@@H+](C)C2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000543010914 1080813787 /nfs/dbraw/zinc/81/37/87/1080813787.db2.gz ABRVXPKRFLNSFG-UHFFFAOYSA-N 2 2 421.498 0.818 20 5 HCBDLP COc1ccc(C(=O)NCC(=O)N(C)CC[N@H+](C)C2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000543010914 1080813780 /nfs/dbraw/zinc/81/37/80/1080813780.db2.gz ABRVXPKRFLNSFG-UHFFFAOYSA-N 2 2 421.498 0.818 20 5 HCBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000603475102 1073525686 /nfs/dbraw/zinc/52/56/86/1073525686.db2.gz CIFUHQWBZSBEFU-UHFFFAOYSA-N 2 2 415.516 0.569 20 5 HCBDLP C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000609571485 1078478385 /nfs/dbraw/zinc/47/83/85/1078478385.db2.gz APGOYTNATMLXRG-GDBMZVCRSA-N 2 2 403.483 0.998 20 5 HCBDLP C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000609571485 1078478382 /nfs/dbraw/zinc/47/83/82/1078478382.db2.gz APGOYTNATMLXRG-GDBMZVCRSA-N 2 2 403.483 0.998 20 5 HCBDLP C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000609571489 1078478500 /nfs/dbraw/zinc/47/85/00/1078478500.db2.gz APGOYTNATMLXRG-HOCLYGCPSA-N 2 2 403.483 0.998 20 5 HCBDLP C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000609571489 1078478498 /nfs/dbraw/zinc/47/84/98/1078478498.db2.gz APGOYTNATMLXRG-HOCLYGCPSA-N 2 2 403.483 0.998 20 5 HCBDLP C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000609571490 1078478541 /nfs/dbraw/zinc/47/85/41/1078478541.db2.gz APGOYTNATMLXRG-ZBFHGGJFSA-N 2 2 403.483 0.998 20 5 HCBDLP C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000609571490 1078478536 /nfs/dbraw/zinc/47/85/36/1078478536.db2.gz APGOYTNATMLXRG-ZBFHGGJFSA-N 2 2 403.483 0.998 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)CNC(=O)NCc3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609571831 1078479251 /nfs/dbraw/zinc/47/92/51/1078479251.db2.gz MDCHAKVRLIZHHV-INIZCTEOSA-N 2 2 418.498 0.679 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)CNC(=O)NCc3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609571831 1078479246 /nfs/dbraw/zinc/47/92/46/1078479246.db2.gz MDCHAKVRLIZHHV-INIZCTEOSA-N 2 2 418.498 0.679 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)CNC(=O)NCc3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609571832 1078479424 /nfs/dbraw/zinc/47/94/24/1078479424.db2.gz MDCHAKVRLIZHHV-MRXNPFEDSA-N 2 2 418.498 0.679 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)CNC(=O)NCc3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609571832 1078479416 /nfs/dbraw/zinc/47/94/16/1078479416.db2.gz MDCHAKVRLIZHHV-MRXNPFEDSA-N 2 2 418.498 0.679 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609572261 1078479091 /nfs/dbraw/zinc/47/90/91/1078479091.db2.gz WJUNHDNDYBEVIR-INIZCTEOSA-N 2 2 403.483 0.999 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609572261 1078479086 /nfs/dbraw/zinc/47/90/86/1078479086.db2.gz WJUNHDNDYBEVIR-INIZCTEOSA-N 2 2 403.483 0.999 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609572262 1078479163 /nfs/dbraw/zinc/47/91/63/1078479163.db2.gz WJUNHDNDYBEVIR-MRXNPFEDSA-N 2 2 403.483 0.999 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000609572262 1078479157 /nfs/dbraw/zinc/47/91/57/1078479157.db2.gz WJUNHDNDYBEVIR-MRXNPFEDSA-N 2 2 403.483 0.999 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)C2)CC1 ZINC000609572273 1078479206 /nfs/dbraw/zinc/47/92/06/1078479206.db2.gz XKVDMHQDBLQVNX-AWEZNQCLSA-N 2 2 417.466 0.605 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)C2)CC1 ZINC000609572273 1078479203 /nfs/dbraw/zinc/47/92/03/1078479203.db2.gz XKVDMHQDBLQVNX-AWEZNQCLSA-N 2 2 417.466 0.605 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)C2)CC1 ZINC000609572276 1078479137 /nfs/dbraw/zinc/47/91/37/1078479137.db2.gz XKVDMHQDBLQVNX-CQSZACIVSA-N 2 2 417.466 0.605 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)C2)CC1 ZINC000609572276 1078479136 /nfs/dbraw/zinc/47/91/36/1078479136.db2.gz XKVDMHQDBLQVNX-CQSZACIVSA-N 2 2 417.466 0.605 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C2)CC1 ZINC000609572283 1078479331 /nfs/dbraw/zinc/47/93/31/1078479331.db2.gz XOYRNQNKZJZEMN-CYBMUJFWSA-N 2 2 415.450 0.476 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C2)CC1 ZINC000609572283 1078479323 /nfs/dbraw/zinc/47/93/23/1078479323.db2.gz XOYRNQNKZJZEMN-CYBMUJFWSA-N 2 2 415.450 0.476 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C2)CC1 ZINC000609572287 1078479382 /nfs/dbraw/zinc/47/93/82/1078479382.db2.gz XOYRNQNKZJZEMN-ZDUSSCGKSA-N 2 2 415.450 0.476 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C2)CC1 ZINC000609572287 1078479373 /nfs/dbraw/zinc/47/93/73/1078479373.db2.gz XOYRNQNKZJZEMN-ZDUSSCGKSA-N 2 2 415.450 0.476 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000609642699 1078499446 /nfs/dbraw/zinc/49/94/46/1078499446.db2.gz TXDYORQFVUWMSW-INIZCTEOSA-N 2 2 417.514 0.990 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000609642699 1078499431 /nfs/dbraw/zinc/49/94/31/1078499431.db2.gz TXDYORQFVUWMSW-INIZCTEOSA-N 2 2 417.514 0.990 20 5 HCBDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000609642703 1078499894 /nfs/dbraw/zinc/49/98/94/1078499894.db2.gz TXDYORQFVUWMSW-MRXNPFEDSA-N 2 2 417.514 0.990 20 5 HCBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000609642703 1078499886 /nfs/dbraw/zinc/49/98/86/1078499886.db2.gz TXDYORQFVUWMSW-MRXNPFEDSA-N 2 2 417.514 0.990 20 5 HCBDLP COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000615310964 1078653610 /nfs/dbraw/zinc/65/36/10/1078653610.db2.gz CVHKENPDDSQBOZ-CYBMUJFWSA-N 2 2 405.455 0.827 20 5 HCBDLP COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000615310964 1078653604 /nfs/dbraw/zinc/65/36/04/1078653604.db2.gz CVHKENPDDSQBOZ-CYBMUJFWSA-N 2 2 405.455 0.827 20 5 HCBDLP COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000615310965 1078653768 /nfs/dbraw/zinc/65/37/68/1078653768.db2.gz CVHKENPDDSQBOZ-ZDUSSCGKSA-N 2 2 405.455 0.827 20 5 HCBDLP COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000615310965 1078653762 /nfs/dbraw/zinc/65/37/62/1078653762.db2.gz CVHKENPDDSQBOZ-ZDUSSCGKSA-N 2 2 405.455 0.827 20 5 HCBDLP COc1ccc(NC(=O)C(=O)N[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)cc1[N+](=O)[O-] ZINC000615311632 1078653189 /nfs/dbraw/zinc/65/31/89/1078653189.db2.gz RSMBNRGQVWFRGV-AWEZNQCLSA-N 2 2 405.455 0.827 20 5 HCBDLP COc1ccc(NC(=O)C(=O)N[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)cc1[N+](=O)[O-] ZINC000615311632 1078653186 /nfs/dbraw/zinc/65/31/86/1078653186.db2.gz RSMBNRGQVWFRGV-AWEZNQCLSA-N 2 2 405.455 0.827 20 5 HCBDLP COc1ccc(NC(=O)C(=O)N[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)cc1[N+](=O)[O-] ZINC000615311634 1078653092 /nfs/dbraw/zinc/65/30/92/1078653092.db2.gz RSMBNRGQVWFRGV-CQSZACIVSA-N 2 2 405.455 0.827 20 5 HCBDLP COc1ccc(NC(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)cc1[N+](=O)[O-] ZINC000615311634 1078653089 /nfs/dbraw/zinc/65/30/89/1078653089.db2.gz RSMBNRGQVWFRGV-CQSZACIVSA-N 2 2 405.455 0.827 20 5 HCBDLP COCC[NH+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000619568903 1078914278 /nfs/dbraw/zinc/91/42/78/1078914278.db2.gz VIZULFJATOCVOY-UHFFFAOYSA-N 2 2 415.516 0.203 20 5 HCBDLP COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001164703440 719880440 /nfs/dbraw/zinc/88/04/40/719880440.db2.gz SJCCLLVJRLZICJ-AUUYWEPGSA-N 2 2 420.470 0.304 20 5 HCBDLP COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001164703442 719880678 /nfs/dbraw/zinc/88/06/78/719880678.db2.gz SJCCLLVJRLZICJ-IFXJQAMLSA-N 2 2 420.470 0.304 20 5 HCBDLP COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001164703447 719880411 /nfs/dbraw/zinc/88/04/11/719880411.db2.gz SJCCLLVJRLZICJ-KUHUBIRLSA-N 2 2 420.470 0.304 20 5 HCBDLP COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001164703453 719880464 /nfs/dbraw/zinc/88/04/64/719880464.db2.gz SJCCLLVJRLZICJ-LIRRHRJNSA-N 2 2 420.470 0.304 20 5 HCBDLP CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001165011821 721722443 /nfs/dbraw/zinc/72/24/43/721722443.db2.gz VWFGMTVZUMMWQT-UHFFFAOYSA-N 2 2 401.475 0.914 20 5 HCBDLP CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001165011821 721722442 /nfs/dbraw/zinc/72/24/42/721722442.db2.gz VWFGMTVZUMMWQT-UHFFFAOYSA-N 2 2 401.475 0.914 20 5 HCBDLP