smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC(=O)c1ccc(F)cc1)NC1CCN(C[C@H](O)[C@H]2COc3ccccc3O2)CC1 ZINC000027984073 563048658 /nfs/dbraw/zinc/04/86/58/563048658.db2.gz MIMQUBLOLPQHPP-GHTZIAJQSA-N 0 3 443.475 1.930 1 0 IDAFHN CCCCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N ZINC000028824987 563066141 /nfs/dbraw/zinc/06/61/41/563066141.db2.gz RDULDLLMMGAAME-GOSISDBHSA-N 0 3 445.568 1.481 1 0 IDAFHN COC[C@@H](C)NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 ZINC000029471408 563080651 /nfs/dbraw/zinc/08/06/51/563080651.db2.gz RLNKOWRXHAHAHX-RTBURBONSA-N 0 3 432.517 1.625 1 0 IDAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nccc2ccccc21)C(C)C ZINC000064512138 563154095 /nfs/dbraw/zinc/15/40/95/563154095.db2.gz UQGNXMYJQXQLFG-SNRMKQJTSA-N 0 3 425.533 1.913 1 0 IDAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc21)[C@@H](C)O)C(C)C ZINC000064715119 563156653 /nfs/dbraw/zinc/15/66/53/563156653.db2.gz LBSZRYRYTDUODV-VZJWBNGJSA-N 0 3 428.533 1.393 1 0 IDAFHN Nc1nc2c(ncn2COCCOC(=O)c2cccc(CN3CCCCC3)c2)c(=O)[nH]1 ZINC000072177112 563165951 /nfs/dbraw/zinc/16/59/51/563165951.db2.gz XEELMGDNTYTFSI-UHFFFAOYSA-N 0 3 426.477 1.519 1 0 IDAFHN NC(=O)[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095583504 563188335 /nfs/dbraw/zinc/18/83/35/563188335.db2.gz CAIYLCVURWLDCG-OAHLLOKOSA-N 0 3 427.896 1.252 1 0 IDAFHN NC(=[NH2+])c1ccc(CCC(=O)[O-])c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1 ZINC000013518285 562991150 /nfs/dbraw/zinc/99/11/50/562991150.db2.gz DGVKKEJKOXZCER-UHFFFAOYSA-N 0 3 439.516 1.794 1 0 IDAFHN COCCc1ccc(OC[C@@H](O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1 ZINC000026734174 563036021 /nfs/dbraw/zinc/03/60/21/563036021.db2.gz UNEPTPUBKUXFLT-QFIPXVFZSA-N 0 3 438.528 1.821 1 0 IDAFHN O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000027549507 563043469 /nfs/dbraw/zinc/04/34/69/563043469.db2.gz APUJAMNCEPFXAJ-UHFFFAOYSA-N 0 3 432.521 1.970 1 0 IDAFHN O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000027553596 563043538 /nfs/dbraw/zinc/04/35/38/563043538.db2.gz HRBSTVAYGCNCJB-UHFFFAOYSA-N 0 3 432.521 1.970 1 0 IDAFHN CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028086109 563050211 /nfs/dbraw/zinc/05/02/11/563050211.db2.gz MZYHOAKRVLWZGR-YYWHXJBOSA-N 0 3 425.529 1.945 1 0 IDAFHN CN1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(C2CCCCC2)c3=O)CC1 ZINC000028641915 563060336 /nfs/dbraw/zinc/06/03/36/563060336.db2.gz GQJFMIGADMONOU-UHFFFAOYSA-N 0 3 427.549 1.562 1 0 IDAFHN CN1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)CC1 ZINC000028646724 563060779 /nfs/dbraw/zinc/06/07/79/563060779.db2.gz QWFVKEPVSVNZMJ-UHFFFAOYSA-N 0 3 436.000 1.840 1 0 IDAFHN NCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1 ZINC000028703886 563061756 /nfs/dbraw/zinc/06/17/56/563061756.db2.gz NNJUNDLQIUBFIU-UHFFFAOYSA-N 0 3 425.514 1.443 1 0 IDAFHN COCCCNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 ZINC000029469837 563080632 /nfs/dbraw/zinc/08/06/32/563080632.db2.gz CDJPHXFGQINKJL-IBGZPJMESA-N 0 3 432.517 1.626 1 0 IDAFHN CCCn1c2[nH]c([C@H]3CCC[C@@H]3C(=O)N(C)CCN(C)C)nc2c(=O)n(CCC)c1=O ZINC000029560542 563082274 /nfs/dbraw/zinc/08/22/74/563082274.db2.gz AMDKNJXHYHSSLT-HOTGVXAUSA-N 0 3 432.569 1.610 1 0 IDAFHN COc1cc2nc(N3CCN(C(=O)[C@H]4Cc5ccccc5CN4)CC3)nc(N)c2cc1OC ZINC000043010187 563116444 /nfs/dbraw/zinc/11/64/44/563116444.db2.gz PQFALYYWIDGKOI-LJQANCHMSA-N 0 3 448.527 1.592 1 0 IDAFHN COc1cc2nc(N3CCN(C(=O)[C@@H]4Cc5ccccc5CN4)CC3)nc(N)c2cc1OC ZINC000043010184 563116458 /nfs/dbraw/zinc/11/64/58/563116458.db2.gz PQFALYYWIDGKOI-IBGZPJMESA-N 0 3 448.527 1.592 1 0 IDAFHN N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCOCC2)no1)Cc1cc(F)c(F)cc1F ZINC000045317737 563130045 /nfs/dbraw/zinc/13/00/45/563130045.db2.gz BMEZKLJURVSDDT-DYVFJYSZSA-N 0 3 439.438 1.947 1 0 IDAFHN CS(=O)(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 ZINC000049784522 563139695 /nfs/dbraw/zinc/13/96/95/563139695.db2.gz KWQYFYUCSMMMCY-VQTJNVASSA-N 0 3 439.553 1.694 1 0 IDAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc21)C(C)C ZINC000059201480 563146368 /nfs/dbraw/zinc/14/63/68/563146368.db2.gz PUQVAXDZGUENDK-YSSFQJQWSA-N 0 3 425.533 1.913 1 0 IDAFHN COc1ccc([C@H]2N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921212 563149131 /nfs/dbraw/zinc/14/91/31/563149131.db2.gz KKZKTFHCDUCUSD-DBYOASNMSA-N 0 3 436.512 1.470 3 0 IDAFHN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061946374 563151246 /nfs/dbraw/zinc/15/12/46/563151246.db2.gz AYVSZOBZIZEFEA-KNKQGSTJSA-N 0 3 429.565 1.935 3 0 IDAFHN O=C(CCNS(=O)(=O)c1ccc2nsnc2c1)N1CCN(c2ccncc2)CC1 ZINC000061959480 563152005 /nfs/dbraw/zinc/15/20/05/563152005.db2.gz BLDXPGPBSPQNCL-UHFFFAOYSA-N 0 3 432.531 1.104 3 0 IDAFHN N[C@@H](CC(=O)N1CCN2C(=O)N(c3ccccn3)C[C@H]2C1)Cc1cc(F)c(F)cc1F ZINC000064437038 563153035 /nfs/dbraw/zinc/15/30/35/563153035.db2.gz ACCVGEYDSCPIAD-HUUCEWRRSA-N 0 3 433.434 1.912 1 0 IDAFHN Nn1c(=O)c2c(nc1CCCCN1CCN(c3ccc4ccccc4n3)CC1)CC[C@@H](O)C2 ZINC000064453607 563153510 /nfs/dbraw/zinc/15/35/10/563153510.db2.gz ZNOMCTSKVJJIMN-LJQANCHMSA-N 0 3 448.571 1.500 1 0 IDAFHN CN(CCC(=O)N1CCN(c2ccncc2)CC1)S(=O)(=O)c1cccc2nsnc21 ZINC000073219005 563170349 /nfs/dbraw/zinc/17/03/49/563170349.db2.gz PVPZHDXORJGAOP-UHFFFAOYSA-N 0 3 446.558 1.446 1 0 IDAFHN C[C@@H](CC(=O)N1CCN(c2ccncc2)CC1)NS(=O)(=O)c1cccc2nonc21 ZINC000082158434 563173974 /nfs/dbraw/zinc/17/39/74/563173974.db2.gz ARSCHRPBLGLOGT-AWEZNQCLSA-N 0 3 430.490 1.024 1 0 IDAFHN CC[C@H](C(=O)NCCCN1CCN(CC)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000020416831 563024827 /nfs/dbraw/zinc/02/48/27/563024827.db2.gz YQUZIFRPVVDVDO-QGZVFWFLSA-N 0 3 428.537 1.646 3 0 IDAFHN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(Oc3ccccc3)[C@H]2S(=O)(=O)C1 ZINC000026502108 563032783 /nfs/dbraw/zinc/03/27/83/563032783.db2.gz HRSIFZHYQGBLKT-FUHWJXTLSA-N 0 3 437.470 1.190 1 0 IDAFHN Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000026947123 563038085 /nfs/dbraw/zinc/03/80/85/563038085.db2.gz KLNHGSFLGAYBKI-SZPZYZBQSA-N 0 3 442.560 1.004 1 0 IDAFHN O=C(NC(=O)c1ccc(F)cc1)NC1CCN(C[C@@H](O)[C@H]2COc3ccccc3O2)CC1 ZINC000027984079 563048677 /nfs/dbraw/zinc/04/86/77/563048677.db2.gz MIMQUBLOLPQHPP-WIYYLYMNSA-N 0 3 443.475 1.930 1 0 IDAFHN O=C(NC(=O)c1ccccc1)NC1CCN(C[C@@H](O)[C@H]2COc3ccccc3O2)CC1 ZINC000027985955 563048881 /nfs/dbraw/zinc/04/88/81/563048881.db2.gz PQAATWANOQMFFD-WIYYLYMNSA-N 0 3 425.485 1.791 1 0 IDAFHN O=C(NCCNC[C@H](O)COc1ccccc1I)c1ccco1 ZINC000029219848 563076837 /nfs/dbraw/zinc/07/68/37/563076837.db2.gz WPSIWZGWULXEMF-LBPRGKRZSA-N 0 3 430.242 1.644 1 0 IDAFHN COCCN(C)C(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 ZINC000029470960 563080638 /nfs/dbraw/zinc/08/06/38/563080638.db2.gz HKAIFOPZLAIUMJ-LJQANCHMSA-N 0 3 432.517 1.579 1 0 IDAFHN COc1ccc2nccc(N3CC[C@@H](NCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000035801616 563090021 /nfs/dbraw/zinc/09/00/21/563090021.db2.gz PKSTXACHNLNDBB-MRXNPFEDSA-N 0 3 449.515 1.322 1 0 IDAFHN N[C@H](CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-])Cc1c[nH]c2ccccc12 ZINC000040556792 563104611 /nfs/dbraw/zinc/10/46/11/563104611.db2.gz FEGKSSNTCRFVMP-VDGAXYAQSA-N 0 3 443.548 1.117 1 0 IDAFHN COc1ccc2nccc(N3CC[C@H](NCCNCc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000045302740 563129621 /nfs/dbraw/zinc/12/96/21/563129621.db2.gz RNYXCUVREHDUPX-INIZCTEOSA-N 0 3 436.516 1.763 1 0 IDAFHN CNC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CC1 ZINC000045368481 563133219 /nfs/dbraw/zinc/13/32/19/563133219.db2.gz WZMSGQTWOHGSMQ-UHFFFAOYSA-N 0 3 441.507 1.153 1 0 IDAFHN NCC(=O)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 ZINC000058591881 563145510 /nfs/dbraw/zinc/14/55/10/563145510.db2.gz BSHQGACATZYJOG-UHFFFAOYSA-N 0 3 449.511 1.043 1 0 IDAFHN Nc1ccn([C@@H]2O[C@H](CNCc3cccc4c5ccccc5sc43)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000061922377 563149376 /nfs/dbraw/zinc/14/93/76/563149376.db2.gz SAXWHOJTZUKXRB-OBZYLPMUSA-N 0 3 438.509 1.602 3 0 IDAFHN CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc21 ZINC000064653767 563156602 /nfs/dbraw/zinc/15/66/02/563156602.db2.gz RJOFMOVKRIZIEQ-IEZWGBDMSA-N 0 3 425.533 1.975 1 0 IDAFHN CN(C)CCNC(=O)c1cn2cc(-c3cccc4n[nH]cc43)nc(N3CCOCC3)c2n1 ZINC000073312746 563172362 /nfs/dbraw/zinc/17/23/62/563172362.db2.gz PKDDPYVEJSWSNT-UHFFFAOYSA-N 0 3 434.504 1.401 1 0 IDAFHN C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000095583616 563188305 /nfs/dbraw/zinc/18/83/05/563188305.db2.gz VEWPUFBIMQZXRG-CQSZACIVSA-N 0 3 442.545 1.537 1 0 IDAFHN CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCCC1 ZINC000095605874 563194117 /nfs/dbraw/zinc/19/41/17/563194117.db2.gz ZJQFNRKCHMXBQG-CIAFKFPVSA-N 0 3 442.641 1.904 1 0 IDAFHN O=C(NC(=O)c1ccccc1)NC1CCN(C[C@@H](O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027985948 563048846 /nfs/dbraw/zinc/04/88/46/563048846.db2.gz PQAATWANOQMFFD-NQIIRXRSSA-N 0 3 425.485 1.791 1 0 IDAFHN COC[C@H](C)NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 ZINC000029471419 563080579 /nfs/dbraw/zinc/08/05/79/563080579.db2.gz RLNKOWRXHAHAHX-OALUTQOASA-N 0 3 432.517 1.625 1 0 IDAFHN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCc2cnnn2CCCC1=O ZINC000061946345 563151260 /nfs/dbraw/zinc/15/12/60/563151260.db2.gz AYVSZOBZIZEFEA-CNNODRBYSA-N 0 3 429.565 1.935 3 0 IDAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2n1)C(C)C ZINC000064597032 563156552 /nfs/dbraw/zinc/15/65/52/563156552.db2.gz VKIHMDKFRXFTPD-QSFXBCCZSA-N 0 3 425.533 1.913 1 0 IDAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C ZINC000082149865 563173078 /nfs/dbraw/zinc/17/30/78/563173078.db2.gz MAJXWKOVYWMCLN-HFSMHLIXSA-N 0 3 432.609 1.957 1 0 IDAFHN O=C(CCNS(=O)(=O)c1cccc2scnc21)N1CCN(c2ccncc2)CC1 ZINC000082158468 563173982 /nfs/dbraw/zinc/17/39/82/563173982.db2.gz NEKIWFCZAINNKD-UHFFFAOYSA-N 0 3 431.543 1.709 1 0 IDAFHN Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COC/C=C/CCNC2=O ZINC000084757840 563179523 /nfs/dbraw/zinc/17/95/23/563179523.db2.gz PEFONUZATYCZEN-WFKPWQGXSA-N 0 3 437.540 1.950 1 0 IDAFHN COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCCN4CCN(C)CC4)C3)n2)cc1 ZINC000020924060 523298487 /nfs/dbraw/zinc/29/84/87/523298487.db2.gz CHFWGXXXFKGIBC-LJQANCHMSA-N 0 3 442.564 1.715 1 0 IDAFHN OCCNc1nc2c(nc1NCc1ccccc1)nc(N1CCNCC1)nc2N1CCCC1 ZINC000006041267 562946096 /nfs/dbraw/zinc/94/60/96/562946096.db2.gz PPEZZSQRYRYFMC-UHFFFAOYSA-N 0 3 449.563 1.446 1 0 IDAFHN C[C@H](CN1CCC(NC(=O)c2ccccc2)CC1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1 ZINC000027744601 563046564 /nfs/dbraw/zinc/04/65/64/563046564.db2.gz FODZPYTWMJOXDL-OPAMFIHVSA-N 0 3 440.544 1.397 1 0 IDAFHN O=C(NC(=O)c1ccccc1)NC1CCN(C[C@H](O)[C@H]2COc3ccccc3O2)CC1 ZINC000027985953 563048892 /nfs/dbraw/zinc/04/88/92/563048892.db2.gz PQAATWANOQMFFD-GHTZIAJQSA-N 0 3 425.485 1.791 1 0 IDAFHN CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)CNC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000029414192 563080053 /nfs/dbraw/zinc/08/00/53/563080053.db2.gz AGYSNVXNSYIFAY-RTWAWAEBSA-N 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CC1(C)NC(=N)NC(=N)N1c1ccc(Cc2ccc(N3C(=N)NC(=N)NC3(C)C)cc2)cc1 ZINC000029414511 563080033 /nfs/dbraw/zinc/08/00/33/563080033.db2.gz HCOFYJAPURVXIB-UHFFFAOYSA-N 0 3 446.563 1.648 1 0 IDAFHN CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)NC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000029416999 563080158 /nfs/dbraw/zinc/08/01/58/563080158.db2.gz RHJLFEXXEGOUHX-NHCUHLMSSA-N 0 3 440.544 1.020 1 0 IDAFHN CCN1CCC[C@@H]1CNC(=O)c1cc(N(C)S(=O)(=O)N(C)C)c(Cl)cc1OC ZINC000040639264 563105783 /nfs/dbraw/zinc/10/57/83/563105783.db2.gz LUDHLPOXGZNHFT-CYBMUJFWSA-N 0 3 432.974 1.805 1 0 IDAFHN CN(C)C(=O)c1ccc2c(c1)C(=CNc1ccc(N3CCN(C)CC3)cc1)C(=O)NC2=O ZINC000045497962 563134647 /nfs/dbraw/zinc/13/46/47/563134647.db2.gz FTTXXBANKVBARF-QNGOZBTKSA-N 0 3 433.512 1.863 1 0 IDAFHN Cc1cc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)cnc1Cl ZINC000084687711 563175859 /nfs/dbraw/zinc/17/58/59/563175859.db2.gz YEOLWLULFWGOCV-UHFFFAOYSA-N 0 3 435.937 1.408 1 0 IDAFHN CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000095601928 563192976 /nfs/dbraw/zinc/19/29/76/563192976.db2.gz DWMQGQSPNDGKJC-PLACYPQZSA-N 0 3 428.614 1.513 1 0 IDAFHN C[C@H]1CCCC[C@H]1N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)C(C)(C)C ZINC000095603906 563193553 /nfs/dbraw/zinc/19/35/53/563193553.db2.gz PLSPMZJKVLVKBQ-SPZHGEQOSA-N 0 3 442.641 1.759 1 0 IDAFHN Nc1ccc(C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])cc1NC(=O)[C@@H](N)CCc1ccccc1 ZINC000096283137 563197217 /nfs/dbraw/zinc/19/72/17/563197217.db2.gz XPUCDWKMNQBXIH-OALUTQOASA-N 0 3 441.532 1.479 1 0 in-vitro IDAFHN CCCNC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 ZINC000096926911 563198029 /nfs/dbraw/zinc/19/80/29/563198029.db2.gz SEZFQHFNLSCDPB-PLACYPQZSA-N 0 3 429.602 1.060 1 0 IDAFHN