smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCn1cc(NC(=O)C(=O)NC[C@H](C2CC2)[NH+](C)C)cn1 ZINC000079111332 379488355 /nfs/dbraw/zinc/48/83/55/379488355.db2.gz IZHNUAZWAYERJU-CQSZACIVSA-N 1 3 336.440 -0.160 50 0 EBAAHO NCC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071736516 203105355 /nfs/dbraw/zinc/10/53/55/203105355.db2.gz BIMGZMMKELHVPS-CQSZACIVSA-N 1 3 338.452 -0.493 50 0 EBAAHO NCC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071736516 203105358 /nfs/dbraw/zinc/10/53/58/203105358.db2.gz BIMGZMMKELHVPS-CQSZACIVSA-N 1 3 338.452 -0.493 50 0 EBAAHO N[C@H](C(=O)NC[C@H](N1CC[NH2+]CC1)C(F)(F)F)C1CCOCC1 ZINC000262072316 154210599 /nfs/dbraw/zinc/21/05/99/154210599.db2.gz SMEFKANGEKWSMI-RYUDHWBXSA-N 1 3 338.374 -0.307 50 0 EBAAHO CN(C)C[C@@]1(O)CCN(C(=O)c2cn([C@H]3CC[C@@H]([NH3+])CC3)nn2)C1 ZINC000252497885 419860623 /nfs/dbraw/zinc/86/06/23/419860623.db2.gz GNGVYSBXLFVCSF-ZENOOKHLSA-N 1 3 336.440 -0.141 50 0 EBAAHO [NH3+]CCNC(=O)N[C@H]1C2CN3CC1(c1ccccc1)CN(C2)CC3 ZINC000426555401 650010074 /nfs/dbraw/zinc/01/00/74/650010074.db2.gz FVMVWHXEXOXNGH-HQVVEAJESA-N 1 3 329.448 -0.188 50 0 EBAAHO CN(C)CCNC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1CC[NH2+]C1)C2 ZINC000067954329 376252639 /nfs/dbraw/zinc/25/26/39/376252639.db2.gz HELIXPGWQWPUPS-LBPRGKRZSA-N 1 3 334.424 -0.874 50 0 EBAAHO COCC[N@@H+]1CC[C@H](C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)C1 ZINC000252508636 379133635 /nfs/dbraw/zinc/13/36/35/379133635.db2.gz XQCPOUUFWOPTBR-AWEZNQCLSA-N 1 3 348.451 -0.016 50 0 EBAAHO COCC[N@H+]1CC[C@H](C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)C1 ZINC000252508636 379133640 /nfs/dbraw/zinc/13/36/40/379133640.db2.gz XQCPOUUFWOPTBR-AWEZNQCLSA-N 1 3 348.451 -0.016 50 0 EBAAHO N[C@H](C(=O)NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F)C1CCOCC1 ZINC000262072311 154210375 /nfs/dbraw/zinc/21/03/75/154210375.db2.gz SMEFKANGEKWSMI-NEPJUHHUSA-N 1 3 338.374 -0.307 50 0 EBAAHO CN(C)CCNC(=O)c1cc2n(n1)CCCN(C(=O)[C@H]1C=CC[NH2+]1)C2 ZINC000065405317 376225210 /nfs/dbraw/zinc/22/52/10/376225210.db2.gz HTEZBNVGXGQRML-CQSZACIVSA-N 1 3 346.435 -0.565 50 0 EBAAHO Cc1nccn1CC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@@H+](C)CC2)C1 ZINC000091807048 376447073 /nfs/dbraw/zinc/44/70/73/376447073.db2.gz WXWILQGKCQKWNC-IAGOWNOFSA-N 1 3 349.479 -0.104 50 0 EBAAHO Cc1nccn1CC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@H+](C)CC2)C1 ZINC000091807048 376447081 /nfs/dbraw/zinc/44/70/81/376447081.db2.gz WXWILQGKCQKWNC-IAGOWNOFSA-N 1 3 349.479 -0.104 50 0 EBAAHO CS(=O)(=O)NCc1cc2n(n1)CCCN(C[C@H]1[C@@H]3C[NH2+]C[C@H]13)C2 ZINC000102665630 376543485 /nfs/dbraw/zinc/54/34/85/376543485.db2.gz RWFJQGHNBMOQJP-FICVDOATSA-N 1 3 339.465 -0.397 50 0 EBAAHO CN1CCCN(CC(=O)NCCC[N@@H+]2CCCC[C@@H]2CO)CC1 ZINC000670470874 546012301 /nfs/dbraw/zinc/01/23/01/546012301.db2.gz OFWWFQHCRBPBOM-MRXNPFEDSA-N 1 3 326.485 -0.023 50 0 EBAAHO CN1CCCN(CC(=O)NCCC[N@H+]2CCCC[C@@H]2CO)CC1 ZINC000670470874 546012304 /nfs/dbraw/zinc/01/23/04/546012304.db2.gz OFWWFQHCRBPBOM-MRXNPFEDSA-N 1 3 326.485 -0.023 50 0 EBAAHO O=C(NCCc1nc2ccccc2c(=O)[nH]1)C12CNCC1C[NH2+]C2 ZINC000096137886 376489828 /nfs/dbraw/zinc/48/98/28/376489828.db2.gz IGQIMHPUYLCHOR-UHFFFAOYSA-N 1 3 327.388 -0.609 50 0 EBAAHO C[N@@H+]1CCCN(CC(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)CC1 ZINC000106274476 376575625 /nfs/dbraw/zinc/57/56/25/376575625.db2.gz ZQKDSLLJEZMVDC-KRWDZBQOSA-N 1 3 338.496 -0.071 50 0 EBAAHO C[N@H+]1CCCN(CC(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)CC1 ZINC000106274476 376575639 /nfs/dbraw/zinc/57/56/39/376575639.db2.gz ZQKDSLLJEZMVDC-KRWDZBQOSA-N 1 3 338.496 -0.071 50 0 EBAAHO COCC[N@@H+]1CC[C@@H](C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)C1 ZINC000252508637 379131909 /nfs/dbraw/zinc/13/19/09/379131909.db2.gz XQCPOUUFWOPTBR-CQSZACIVSA-N 1 3 348.451 -0.016 50 0 EBAAHO COCC[N@H+]1CC[C@@H](C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)C1 ZINC000252508637 379131922 /nfs/dbraw/zinc/13/19/22/379131922.db2.gz XQCPOUUFWOPTBR-CQSZACIVSA-N 1 3 348.451 -0.016 50 0 EBAAHO NC(=O)C1(N2CCCCC2)CCN(C(=O)CN2CC[NH2+]CC2)CC1 ZINC000019875107 212078509 /nfs/dbraw/zinc/07/85/09/212078509.db2.gz NZBJSSQOJIPFQA-UHFFFAOYSA-N 1 3 337.468 -0.776 50 0 EBAAHO Cc1cccc(N2CCN(CCC(=O)N[C@@H]3C[NH2+]C[C@H]3O)CC2)c1 ZINC000252508669 379131682 /nfs/dbraw/zinc/13/16/82/379131682.db2.gz XQQRVICGRPSHQJ-IAGOWNOFSA-N 1 3 332.448 -0.044 50 0 EBAAHO CN(C)C[C@]1(O)CCN(C(=O)c2cn([C@H]3CC[C@@H]([NH3+])CC3)nn2)C1 ZINC000252497884 419860527 /nfs/dbraw/zinc/86/05/27/419860527.db2.gz GNGVYSBXLFVCSF-DVOMOZLQSA-N 1 3 336.440 -0.141 50 0 EBAAHO CN(C)CCNC(=O)c1cc2n(n1)CCCN(C(=O)[C@@H]1CCC[NH2+]1)C2 ZINC000065502592 214936660 /nfs/dbraw/zinc/93/66/60/214936660.db2.gz UCBBTHQFEAGCCC-AWEZNQCLSA-N 1 3 348.451 -0.341 50 0 EBAAHO CC(=O)N1CCN(C(=O)[C@@H](C)[NH2+]CC2CCN(CCO)CC2)CC1 ZINC000071870950 380008068 /nfs/dbraw/zinc/00/80/68/380008068.db2.gz ACXQHFLPNDGXCG-CQSZACIVSA-N 1 3 340.468 -0.641 50 0 EBAAHO CN1CCOCCOCCOCC[N@H+](C)CCOCCOCC1 ZINC000003895817 419323209 /nfs/dbraw/zinc/32/32/09/419323209.db2.gz AZBGDFBOXRCOJQ-UHFFFAOYSA-N 1 3 334.457 -0.053 50 0 EBAAHO CN1CCOCCOCCOCC[N@@H+](C)CCOCCOCC1 ZINC000003895817 419323212 /nfs/dbraw/zinc/32/32/12/419323212.db2.gz AZBGDFBOXRCOJQ-UHFFFAOYSA-N 1 3 334.457 -0.053 50 0 EBAAHO CC(=O)N1CCN(C(=O)[C@H](C)[NH2+]CC2CCN(CCO)CC2)CC1 ZINC000071870949 380007993 /nfs/dbraw/zinc/00/79/93/380007993.db2.gz ACXQHFLPNDGXCG-AWEZNQCLSA-N 1 3 340.468 -0.641 50 0 EBAAHO CCOCc1nc2c(c(N3C[C@H](O)[C@@H](N(C)C)C3)n1)CC[NH2+]CC2 ZINC000072422145 216210306 /nfs/dbraw/zinc/21/03/06/216210306.db2.gz OAKZIUFDXNXIJU-GJZGRUSLSA-N 1 3 335.452 -0.188 50 0 EBAAHO C[N@@H+]1CCCN(CC(=O)N2CCN(CC3CC3)[C@H](CCO)C2)CC1 ZINC000065508346 376227005 /nfs/dbraw/zinc/22/70/05/376227005.db2.gz ZQKDSLLJEZMVDC-QGZVFWFLSA-N 1 3 338.496 -0.071 50 0 EBAAHO C[N@H+]1CCCN(CC(=O)N2CCN(CC3CC3)[C@H](CCO)C2)CC1 ZINC000065508346 376227010 /nfs/dbraw/zinc/22/70/10/376227010.db2.gz ZQKDSLLJEZMVDC-QGZVFWFLSA-N 1 3 338.496 -0.071 50 0 EBAAHO CN(C)CCn1cc(NC(=O)C(=O)NC[C@@H](C2CC2)[NH+](C)C)cn1 ZINC000079111330 379488975 /nfs/dbraw/zinc/48/89/75/379488975.db2.gz IZHNUAZWAYERJU-AWEZNQCLSA-N 1 3 336.440 -0.160 50 0 EBAAHO COc1ccc(OC[C@H](O)CN(C)CCOC[C@H](O)C[NH3+])cc1 ZINC000827110032 803794783 /nfs/dbraw/zinc/79/47/83/803794783.db2.gz QXAWOOQXONKQHZ-ZIAGYGMSSA-N 1 3 328.409 -0.297 50 0 EBAAHO CN1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCCc2nnc(-c3ccncc3)[nH]2)C1 ZINC000065421310 376224105 /nfs/dbraw/zinc/22/41/05/376224105.db2.gz RNKOORRVPCVSQL-CXAGYDPISA-N 1 3 341.419 -0.323 50 0 EBAAHO CN1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCCc2nc(-c3ccncc3)n[nH]2)C1 ZINC000065421310 376224109 /nfs/dbraw/zinc/22/41/09/376224109.db2.gz RNKOORRVPCVSQL-CXAGYDPISA-N 1 3 341.419 -0.323 50 0 EBAAHO CN1CCCN(CC(=O)NCCC[N@@H+]2CCCC[C@H]2CO)CC1 ZINC000670470873 546012195 /nfs/dbraw/zinc/01/21/95/546012195.db2.gz OFWWFQHCRBPBOM-INIZCTEOSA-N 1 3 326.485 -0.023 50 0 EBAAHO CN1CCCN(CC(=O)NCCC[N@H+]2CCCC[C@H]2CO)CC1 ZINC000670470873 546012199 /nfs/dbraw/zinc/01/21/99/546012199.db2.gz OFWWFQHCRBPBOM-INIZCTEOSA-N 1 3 326.485 -0.023 50 0 EBAAHO COc1ccc(OC[C@@H](O)CN(C)CCOC[C@@H](O)C[NH3+])cc1 ZINC000022589960 649934411 /nfs/dbraw/zinc/93/44/11/649934411.db2.gz QXAWOOQXONKQHZ-KBPBESRZSA-N 1 3 328.409 -0.297 50 0 EBAAHO NCC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071736514 376292066 /nfs/dbraw/zinc/29/20/66/376292066.db2.gz BIMGZMMKELHVPS-AWEZNQCLSA-N 1 3 338.452 -0.493 50 0 EBAAHO NCC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071736514 376292072 /nfs/dbraw/zinc/29/20/72/376292072.db2.gz BIMGZMMKELHVPS-AWEZNQCLSA-N 1 3 338.452 -0.493 50 0 EBAAHO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CN1CCCN(C)CC1 ZINC000067934665 376252658 /nfs/dbraw/zinc/25/26/58/376252658.db2.gz FRZDQVFSHMIRJT-CABCVRRESA-N 1 3 339.484 -0.580 50 0 EBAAHO CN(C)CCNC(=O)c1cc2n(n1)CCCN(C(=O)[C@@H]1C=CC[NH2+]1)C2 ZINC000065405316 376224357 /nfs/dbraw/zinc/22/43/57/376224357.db2.gz HTEZBNVGXGQRML-AWEZNQCLSA-N 1 3 346.435 -0.565 50 0 EBAAHO CNS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065527564 376226939 /nfs/dbraw/zinc/22/69/39/376226939.db2.gz JNOQAGCDFPCHPT-IUODEOHRSA-N 1 3 344.481 -0.884 50 0 EBAAHO CNS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065527564 376226955 /nfs/dbraw/zinc/22/69/55/376226955.db2.gz JNOQAGCDFPCHPT-IUODEOHRSA-N 1 3 344.481 -0.884 50 0 EBAAHO CS(=O)(=O)NCCNC(=O)[C@@]12CNC[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065462769 376224620 /nfs/dbraw/zinc/22/46/20/376224620.db2.gz DKJVAVNUHLYWSO-IUODEOHRSA-N 1 3 344.481 -0.884 50 0 EBAAHO CS(=O)(=O)NCCNC(=O)[C@@]12CNC[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065462769 376224627 /nfs/dbraw/zinc/22/46/27/376224627.db2.gz DKJVAVNUHLYWSO-IUODEOHRSA-N 1 3 344.481 -0.884 50 0 EBAAHO CN1CCN(C(=O)C[N@H+]2CCCC[C@@H](N3CCN(C)CC3)C2)CC1 ZINC000097048478 563966986 /nfs/dbraw/zinc/96/69/86/563966986.db2.gz UQASVCQHKVHQBU-QGZVFWFLSA-N 1 3 337.512 -0.138 50 0 EBAAHO CN1CCN(C(=O)C[N@@H+]2CCCC[C@@H](N3CCN(C)CC3)C2)CC1 ZINC000097048478 563966987 /nfs/dbraw/zinc/96/69/87/563966987.db2.gz UQASVCQHKVHQBU-QGZVFWFLSA-N 1 3 337.512 -0.138 50 0 EBAAHO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CN1CCCN(C)CC1 ZINC000067956313 376252825 /nfs/dbraw/zinc/25/28/25/376252825.db2.gz FRZDQVFSHMIRJT-GJZGRUSLSA-N 1 3 339.484 -0.580 50 0 EBAAHO CN1CCN(C(=O)C[N@H+]2CCCC[C@H](N3CCN(C)CC3)C2)CC1 ZINC000097048479 563967059 /nfs/dbraw/zinc/96/70/59/563967059.db2.gz UQASVCQHKVHQBU-KRWDZBQOSA-N 1 3 337.512 -0.138 50 0 EBAAHO CN1CCN(C(=O)C[N@@H+]2CCCC[C@H](N3CCN(C)CC3)C2)CC1 ZINC000097048479 563967060 /nfs/dbraw/zinc/96/70/60/563967060.db2.gz UQASVCQHKVHQBU-KRWDZBQOSA-N 1 3 337.512 -0.138 50 0 EBAAHO CN(C)[C@@H]1CCN(C(=O)C(F)(F)C(=O)N2CC[C@@H]([NH+](C)C)C2)C1 ZINC000583651558 419156459 /nfs/dbraw/zinc/15/64/59/419156459.db2.gz OZPNJOGAFKQQLA-VXGBXAGGSA-N 1 3 332.395 -0.053 50 0 EBAAHO [NH3+]CCNC(=O)N[C@@H]1C2CN3CC1(c1ccccc1)CN(C2)CC3 ZINC000426555399 650010005 /nfs/dbraw/zinc/01/00/05/650010005.db2.gz FVMVWHXEXOXNGH-BFHRDPOASA-N 1 3 329.448 -0.188 50 0 EBAAHO CN(C)CCNC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1CC[NH2+]C1)C2 ZINC000067954326 215257725 /nfs/dbraw/zinc/25/77/25/215257725.db2.gz HELIXPGWQWPUPS-GFCCVEGCSA-N 1 3 334.424 -0.874 50 0 EBAAHO CN(C)CCNC(=O)c1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1 ZINC000091427245 218003948 /nfs/dbraw/zinc/00/39/48/218003948.db2.gz SBQYIYCDJGEHJA-CYBMUJFWSA-N 1 3 340.449 -0.382 50 0 EBAAHO N[C@@H](C(=O)NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F)C1CCOCC1 ZINC000262072318 154210667 /nfs/dbraw/zinc/21/06/67/154210667.db2.gz SMEFKANGEKWSMI-VXGBXAGGSA-N 1 3 338.374 -0.307 50 0 EBAAHO N[C@@H](C(=O)NC[C@H](N1CC[NH2+]CC1)C(F)(F)F)C1CCOCC1 ZINC000262072314 154210962 /nfs/dbraw/zinc/21/09/62/154210962.db2.gz SMEFKANGEKWSMI-NWDGAFQWSA-N 1 3 338.374 -0.307 50 0 EBAAHO CN(C)[C@H]1CCN(C(=O)C(F)(F)C(=O)N2CC[C@H]([NH+](C)C)C2)C1 ZINC000583651556 419156902 /nfs/dbraw/zinc/15/69/02/419156902.db2.gz OZPNJOGAFKQQLA-RYUDHWBXSA-N 1 3 332.395 -0.053 50 0 EBAAHO COc1ccc(OC[C@H](O)CN(C)CCOC[C@@H](O)C[NH3+])cc1 ZINC000022589965 649934456 /nfs/dbraw/zinc/93/44/56/649934456.db2.gz QXAWOOQXONKQHZ-UONOGXRCSA-N 1 3 328.409 -0.297 50 0 EBAAHO CN(C)[C@@H]1CCN(C(=O)C(F)(F)C(=O)N2CC[C@H]([NH+](C)C)C2)C1 ZINC000583651557 419156255 /nfs/dbraw/zinc/15/62/55/419156255.db2.gz OZPNJOGAFKQQLA-TXEJJXNPSA-N 1 3 332.395 -0.053 50 0 EBAAHO CN(C)[C@H]1CCN(C(=O)C(F)(F)C(=O)N2CC[C@@H]([NH+](C)C)C2)C1 ZINC000583651557 419156258 /nfs/dbraw/zinc/15/62/58/419156258.db2.gz OZPNJOGAFKQQLA-TXEJJXNPSA-N 1 3 332.395 -0.053 50 0 EBAAHO COc1ccc(OC[C@@H](O)CN(C)CCOC[C@H](O)C[NH3+])cc1 ZINC000043204102 803744630 /nfs/dbraw/zinc/74/46/30/803744630.db2.gz QXAWOOQXONKQHZ-KGLIPLIRSA-N 1 3 328.409 -0.297 50 0 EBAAHO