smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)cc1C[N@@H+]1CCOc2ccc(C[NH+]3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000012049323 562980613 /nfs/dbraw/zinc/98/06/13/562980613.db2.gz HREOFNFTMHUFJQ-UHFFFAOYSA-N 2 2 447.583 3.562 1 0 IHAFLP Cc1nn(C)cc1C[N@H+]1CCOc2ccc(C[NH+]3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000012049323 562980615 /nfs/dbraw/zinc/98/06/15/562980615.db2.gz HREOFNFTMHUFJQ-UHFFFAOYSA-N 2 2 447.583 3.562 1 0 IHAFLP COc1ccc(C(=O)N[C@@H](Cn2cc[nH+]c2)C(C)(C)C)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012304265 562981090 /nfs/dbraw/zinc/98/10/90/562981090.db2.gz COEMKDBQALGOAK-QHCPKHFHSA-N 2 2 442.604 3.988 3 0 IHAFLP O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]c[nH+]1)CCCCn1cc[nH+]c1 ZINC000026278485 563030650 /nfs/dbraw/zinc/03/06/50/563030650.db2.gz HGLJXDYMVSBVAQ-UHFFFAOYSA-N 2 2 435.981 3.754 1 0 IHAFLP CC(C)C[NH+](CCCN1CC[NH+](CCCNc2[nH]c3ccccc3[nH+]2)CC1)CC(C)C ZINC000027209228 563041007 /nfs/dbraw/zinc/04/10/07/563041007.db2.gz KLKKWCPJBTXWOV-UHFFFAOYSA-N 3 2 428.669 3.987 1 0 IHAFLP C[NH+]1CCN(c2ccc(-c3cc(NCCC[NH+]4CCOCC4)c4ccccc4[nH+]3)cc2)CC1 ZINC000028246834 563052257 /nfs/dbraw/zinc/05/22/57/563052257.db2.gz VHAMLCSWRFGCGS-UHFFFAOYSA-N 3 2 445.611 3.788 1 0 IHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045168826 563122679 /nfs/dbraw/zinc/12/26/79/563122679.db2.gz RXISBZQAIHBBBJ-QHCPKHFHSA-N 2 2 449.530 3.546 1 0 IHAFLP Cc1cc(NCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(N2CC[NH+](C)CC2)[nH+]1 ZINC000084732249 563178779 /nfs/dbraw/zinc/17/87/79/563178779.db2.gz VIABYINYYZWVRL-UHFFFAOYSA-N 3 2 425.968 3.653 1 0 IHAFLP C[NH+]1CCN(CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3c[nH+]2)CC1 ZINC000021289485 563025340 /nfs/dbraw/zinc/02/53/40/563025340.db2.gz KISSTWCKUJFAKX-UHFFFAOYSA-N 2 2 446.382 3.946 1 0 IHAFLP CC(C)([NH3+])C(=O)N1CCn2c([nH+]c(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1 ZINC000072109325 563163228 /nfs/dbraw/zinc/16/32/28/563163228.db2.gz WGKXETUOZHHSRI-UHFFFAOYSA-N 2 2 429.446 3.791 1 0 IHAFLP COc1ccccc1N1CC[NH+](Cc2cc(C[NH+]3CCOCC3)c3cccccc2-3)CC1 ZINC000095561506 563182400 /nfs/dbraw/zinc/18/24/00/563182400.db2.gz RMDQSWIVOHIFNT-UHFFFAOYSA-N 2 2 431.580 3.954 1 0 IHAFLP CC(C)=CC(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714021 563063242 /nfs/dbraw/zinc/06/32/42/563063242.db2.gz PBTSVPANWCWKSA-UHFFFAOYSA-N 2 2 444.023 3.780 1 0 IHAFLP CC(C)=CC(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714021 563063244 /nfs/dbraw/zinc/06/32/44/563063244.db2.gz PBTSVPANWCWKSA-UHFFFAOYSA-N 2 2 444.023 3.780 1 0 IHAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccc(Br)cc1)c1ccccn1 ZINC000013816154 563009396 /nfs/dbraw/zinc/00/93/96/563009396.db2.gz UDRSKXKDDPXGOH-LJQANCHMSA-N 2 2 441.377 3.836 1 0 IHAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccc(Br)cc1)c1ccccn1 ZINC000013816154 563009399 /nfs/dbraw/zinc/00/93/99/563009399.db2.gz UDRSKXKDDPXGOH-LJQANCHMSA-N 2 2 441.377 3.836 1 0 IHAFLP COc1ccc(-n2nnnc2-c2ccccc2)cc1C[NH2+][C@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000025976637 563027893 /nfs/dbraw/zinc/02/78/93/563027893.db2.gz NMRIUXKIJDWEAY-ZCYQVOJMSA-N 2 2 440.551 3.921 1 0 IHAFLP NC1=[NH+]C2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(=[NH2+])N1 ZINC000027306454 563041323 /nfs/dbraw/zinc/04/13/23/563041323.db2.gz JDLVAUKOIFUHBR-UHFFFAOYSA-N 2 2 434.755 3.953 1 0 IHAFLP COc1cccc(-c2cn(-c3ccc(OCCn4cc[nH+]c4)cc3)c3nc[nH+]c(N)c23)c1 ZINC000040897796 563110667 /nfs/dbraw/zinc/11/06/67/563110667.db2.gz RDHGFORECCSYET-UHFFFAOYSA-N 2 2 426.480 3.954 1 0 IHAFLP NC1=[NH+]C(=O)N(CCCCCCCCNC(=[NH2+])NCC2CC2)CCCCCCCCN1 ZINC000096933928 563199146 /nfs/dbraw/zinc/19/91/46/563199146.db2.gz HCDTZIJVNOVZON-UHFFFAOYSA-N 2 2 435.661 3.531 1 0 IHAFLP CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)[C@@H]([NH3+])CC(C)C)CC2)cc1 ZINC000013444762 562986878 /nfs/dbraw/zinc/98/68/78/562986878.db2.gz SKDLGPGMOATMSN-QHCPKHFHSA-N 2 2 431.621 3.736 1 0 IHAFLP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827015 563066572 /nfs/dbraw/zinc/06/65/72/563066572.db2.gz OKHUDYOUNFDWEI-LEWJYISDSA-N 2 2 440.440 3.579 1 0 IHAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCC2CCCCC2)c1 ZINC000049067205 563137273 /nfs/dbraw/zinc/13/72/73/563137273.db2.gz QQZTVOYBNMHDNQ-UHFFFAOYSA-N 2 2 437.510 3.510 1 0 IHAFLP COc1ccccc1N1CC[NH+](Cc2cc(C[NH+]3CCN(C)CC3)c3cccccc2-3)CC1 ZINC000095560964 563182317 /nfs/dbraw/zinc/18/23/17/563182317.db2.gz PLYQWXWXIUOYQJ-UHFFFAOYSA-N 2 2 444.623 3.870 1 0 IHAFLP [NH3+]CCc1[nH]cc(CN2CCN(C(=O)c3cccc4ccccc43)Cc3ccccc32)[nH+]1 ZINC000013803041 563008080 /nfs/dbraw/zinc/00/80/80/563008080.db2.gz KLRJPCZZJFJRCO-UHFFFAOYSA-N 2 2 425.536 3.727 1 0 IHAFLP [NH3+]CCc1[nH]c(CN2CCN(C(=O)c3cccc4ccccc43)Cc3ccccc32)c[nH+]1 ZINC000013803041 563008081 /nfs/dbraw/zinc/00/80/81/563008081.db2.gz KLRJPCZZJFJRCO-UHFFFAOYSA-N 2 2 425.536 3.727 1 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000035000778 563088717 /nfs/dbraw/zinc/08/87/17/563088717.db2.gz XWZAXTGZXFCRFU-SANMLTNESA-N 2 2 437.603 3.912 1 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000035000778 563088718 /nfs/dbraw/zinc/08/87/18/563088718.db2.gz XWZAXTGZXFCRFU-SANMLTNESA-N 2 2 437.603 3.912 1 0 IHAFLP C[C@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)[NH+]1CCC(c2nnc(C[NH+](C)C)o2)CC1 ZINC000040863054 563108366 /nfs/dbraw/zinc/10/83/66/563108366.db2.gz DIAMDXFHMNROML-GCJKJVERSA-N 2 2 439.604 3.747 1 0 IHAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040935795 563112773 /nfs/dbraw/zinc/11/27/73/563112773.db2.gz BBUGAAUSTUTTDJ-UHFFFAOYSA-N 2 2 437.519 3.675 1 0 IHAFLP C[NH2+]CCNC(=O)[C@@H]1Cc2c3cccc(C)c3[nH]c2[C@@H](c2ccc(Cl)c(Cl)c2)[NH2+]1 ZINC000045189540 563123204 /nfs/dbraw/zinc/12/32/04/563123204.db2.gz CSPDXERJCHGZEB-AZUAARDMSA-N 2 2 431.367 3.722 1 0 IHAFLP O=C(C[NH+]1CCCC1)Nc1ccc(Cc2ccc(NC(=O)C[NH+]3CCCCC3)cc2)cc1 ZINC000066076183 563157511 /nfs/dbraw/zinc/15/75/11/563157511.db2.gz ZHIYQXWTZZXBDA-UHFFFAOYSA-N 2 2 434.584 3.736 1 0 IHAFLP C[C@@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)cc2)C1 ZINC000096929224 563198465 /nfs/dbraw/zinc/19/84/65/563198465.db2.gz JQCBSJURRVBDRO-QFQXNSOFSA-N 2 2 448.611 3.834 1 0 IHAFLP C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)cc2)C1 ZINC000096929224 563198467 /nfs/dbraw/zinc/19/84/67/563198467.db2.gz JQCBSJURRVBDRO-QFQXNSOFSA-N 2 2 448.611 3.834 1 0 IHAFLP NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000014950695 563015670 /nfs/dbraw/zinc/01/56/70/563015670.db2.gz MBUSOSLPKAWWDF-UHFFFAOYSA-N 2 2 439.401 3.613 1 0 IHAFLP C[NH+]1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240807 563171350 /nfs/dbraw/zinc/17/13/50/563171350.db2.gz ACGHLMNRRAVGJC-CTNGQTDRSA-N 2 2 435.465 3.731 1 0 IHAFLP CCCC(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027638969 563045009 /nfs/dbraw/zinc/04/50/09/563045009.db2.gz UADGWMNUOFMALR-UHFFFAOYSA-N 2 2 432.012 3.614 1 0 IHAFLP CCCC(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027638969 563045010 /nfs/dbraw/zinc/04/50/10/563045010.db2.gz UADGWMNUOFMALR-UHFFFAOYSA-N 2 2 432.012 3.614 1 0 IHAFLP O=C1OC2(CN1CC[NH2+]Cc1ccccc1)CC[NH+](Cc1cccc(-c3[nH]cc[nH+]3)c1)CC2 ZINC000045302022 563129375 /nfs/dbraw/zinc/12/93/75/563129375.db2.gz FMEKXBMQNNYAMQ-UHFFFAOYSA-N 3 2 445.567 3.653 1 0 IHAFLP CC(C)C[C@H]([NH3+])C(=O)N1CCn2c([nH+]c(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045369980 563133335 /nfs/dbraw/zinc/13/33/35/563133335.db2.gz LTRQSZPORQBHNI-IBGZPJMESA-N 2 2 447.539 3.738 1 0 IHAFLP O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2[nH]cc[nH+]2)c1 ZINC000049013872 563135244 /nfs/dbraw/zinc/13/52/44/563135244.db2.gz LMXFTCYGVHDWNT-QHCPKHFHSA-N 2 2 427.508 3.590 1 0 IHAFLP [NH3+]Cc1cc(CO)ccc1C[N@H+](Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066102068 563158474 /nfs/dbraw/zinc/15/84/74/563158474.db2.gz DCHBCRXYTVDVHS-XMMPIXPASA-N 2 2 427.552 3.989 1 0 IHAFLP [NH3+]Cc1cc(CO)ccc1C[N@@H+](Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066102068 563158475 /nfs/dbraw/zinc/15/84/75/563158475.db2.gz DCHBCRXYTVDVHS-XMMPIXPASA-N 2 2 427.552 3.989 1 0 IHAFLP Cc1c(O)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073198449 563170002 /nfs/dbraw/zinc/17/00/02/563170002.db2.gz YXXDOBSOHMKPEJ-RMKNXTFCSA-N 2 2 430.512 3.721 1 0 IHAFLP [NH3+]CC[NH2+]Cc1ccc(Cn2c3cc(Cl)c(Cl)cc3nc2C2CC[NH2+]CC2)cc1 ZINC000022042867 563025434 /nfs/dbraw/zinc/02/54/34/563025434.db2.gz OYVHRNFNKKWIBV-UHFFFAOYSA-N 3 2 432.399 3.907 1 0 IHAFLP O=C(C[NH+]1CCC(O)CC1)Nc1cc(CO)cc(Nc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000026673181 563035385 /nfs/dbraw/zinc/03/53/85/563035385.db2.gz ITUAKVZCBHOUMH-UHFFFAOYSA-N 2 2 440.931 3.519 1 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3cccc(F)c3)CC1=O)C2 ZINC000028649128 563061044 /nfs/dbraw/zinc/06/10/44/563061044.db2.gz JTCZZORYYYNXBA-SANMLTNESA-N 2 2 437.603 3.912 1 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3cccc(F)c3)CC1=O)C2 ZINC000028649128 563061045 /nfs/dbraw/zinc/06/10/45/563061045.db2.gz JTCZZORYYYNXBA-SANMLTNESA-N 2 2 437.603 3.912 1 0 IHAFLP C[C@@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)[NH+]1CCC(c2nnc(C[NH+](C)C)o2)CC1 ZINC000040863052 563108381 /nfs/dbraw/zinc/10/83/81/563108381.db2.gz DIAMDXFHMNROML-AVRDEDQJSA-N 2 2 439.604 3.747 1 0 IHAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cc(F)ccc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040919186 563112118 /nfs/dbraw/zinc/11/21/18/563112118.db2.gz WIBPDVDQLLFWJP-UHFFFAOYSA-N 2 2 441.482 3.506 1 0 IHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5cccc(O)c5[nH]4)CC3)c2c1 ZINC000045187240 563122878 /nfs/dbraw/zinc/12/28/78/563122878.db2.gz DNBLNQQPKBBLCY-VWLOTQADSA-N 2 2 446.551 3.718 1 0 IHAFLP Cc1ccc(O)cc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073198447 563170010 /nfs/dbraw/zinc/17/00/10/563170010.db2.gz KYUSQYYNVXPYRV-AATRIKPKSA-N 2 2 430.512 3.721 1 0 IHAFLP CCOc1ccc2cc(-c3nn(C4CC[NH+](CCC[NH3+])CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084687738 563175883 /nfs/dbraw/zinc/17/58/83/563175883.db2.gz UAAQWLWCHSPTEB-UHFFFAOYSA-N 3 2 445.571 3.613 1 0 IHAFLP Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc4c3OCc3c[nH+]cn3-4)CC2)n1 ZINC000064504159 563153897 /nfs/dbraw/zinc/15/38/97/563153897.db2.gz MKKLXKXAAUILMN-UHFFFAOYSA-N 2 2 425.536 3.986 1 0 IHAFLP C[NH+]1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000096172305 563195656 /nfs/dbraw/zinc/19/56/56/563195656.db2.gz HRDONUBSJOJZSI-YADHBBJMSA-N 2 2 447.501 3.504 1 0 IHAFLP C[NH+]1CCN(C(=O)C[NH2+][C@@H]2C[C@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240809 563171326 /nfs/dbraw/zinc/17/13/26/563171326.db2.gz ACGHLMNRRAVGJC-PZJWPPBQSA-N 2 2 435.465 3.731 1 0 IHAFLP CC[NH+](CC)CC[C@@H]1CCCC[N@@H+]1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@H]1C ZINC000001639286 562923425 /nfs/dbraw/zinc/92/34/25/562923425.db2.gz LVUSWLJQTCCSJM-MJGOQNOKSA-N 2 2 435.012 3.990 1 0 IHAFLP CC[NH+](CC)CC[C@@H]1CCCC[N@H+]1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@H]1C ZINC000001639286 562923426 /nfs/dbraw/zinc/92/34/26/562923426.db2.gz LVUSWLJQTCCSJM-MJGOQNOKSA-N 2 2 435.012 3.990 1 0 IHAFLP CC[NH+](CC)CC[C@H]1CCCC[N@@H+]1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C ZINC000005941597 562945460 /nfs/dbraw/zinc/94/54/60/562945460.db2.gz LVUSWLJQTCCSJM-PKOBYXMFSA-N 2 2 435.012 3.990 1 0 IHAFLP CC[NH+](CC)CC[C@H]1CCCC[N@H+]1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C ZINC000005941597 562945462 /nfs/dbraw/zinc/94/54/62/562945462.db2.gz LVUSWLJQTCCSJM-PKOBYXMFSA-N 2 2 435.012 3.990 1 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCc3ccccc3F)CC1=O)C2 ZINC000028649132 563061108 /nfs/dbraw/zinc/06/11/08/563061108.db2.gz FHZXANLFOPLEKU-VWLOTQADSA-N 2 2 437.603 3.912 1 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCc3ccccc3F)CC1=O)C2 ZINC000028649132 563061110 /nfs/dbraw/zinc/06/11/10/563061110.db2.gz FHZXANLFOPLEKU-VWLOTQADSA-N 2 2 437.603 3.912 1 0 IHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCNc4cccc(F)c4)CC3)c2c1 ZINC000038469720 563097867 /nfs/dbraw/zinc/09/78/67/563097867.db2.gz OQHPJCJAWPHYIV-VWLOTQADSA-N 2 2 438.547 3.582 1 0 IHAFLP C[NH2+]CCNC(=O)[C@H]1Cc2c3cccc(C)c3[nH]c2[C@H](c2ccc(Cl)c(Cl)c2)[NH2+]1 ZINC000045189543 563123263 /nfs/dbraw/zinc/12/32/63/563123263.db2.gz CSPDXERJCHGZEB-QUCCMNQESA-N 2 2 431.367 3.722 1 0 IHAFLP O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccccc1-c1[nH]cc[nH+]1 ZINC000049046282 563136559 /nfs/dbraw/zinc/13/65/59/563136559.db2.gz RADHVVDWDLYMPY-QHCPKHFHSA-N 2 2 427.508 3.590 1 0 IHAFLP CCc1[nH+]c2ccc(C(=O)NCCCn3cc[nH+]c3)cn2c1N(C)CCCc1ccccc1 ZINC000061904712 563148209 /nfs/dbraw/zinc/14/82/09/563148209.db2.gz ROYURWDEFZXRCS-UHFFFAOYSA-N 2 2 444.583 3.982 3 0 IHAFLP CC[NH+](CC)CC[C@@H]1CCCC[N@@H+]1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C ZINC000005941594 562945476 /nfs/dbraw/zinc/94/54/76/562945476.db2.gz LVUSWLJQTCCSJM-HKUYNNGSSA-N 2 2 435.012 3.990 1 0 IHAFLP CC[NH+](CC)CC[C@@H]1CCCC[N@H+]1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C ZINC000005941594 562945477 /nfs/dbraw/zinc/94/54/77/562945477.db2.gz LVUSWLJQTCCSJM-HKUYNNGSSA-N 2 2 435.012 3.990 1 0 IHAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1ccc(Br)cc1)c1ccccn1 ZINC000013816157 563009413 /nfs/dbraw/zinc/00/94/13/563009413.db2.gz UDRSKXKDDPXGOH-IBGZPJMESA-N 2 2 441.377 3.836 1 0 IHAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1ccc(Br)cc1)c1ccccn1 ZINC000013816157 563009415 /nfs/dbraw/zinc/00/94/15/563009415.db2.gz UDRSKXKDDPXGOH-IBGZPJMESA-N 2 2 441.377 3.836 1 0 IHAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)NCC[NH+](C)C)c(F)c3)ncc2F)n1C(C)C ZINC000040866583 563108805 /nfs/dbraw/zinc/10/88/05/563108805.db2.gz YLRRTJLWOJHWFB-UHFFFAOYSA-N 2 2 443.502 3.543 1 0 IHAFLP C[NH2+]CCNC(=O)[C@H]1Cc2c3cccc(C)c3[nH]c2[C@@H](c2ccc(Cl)c(Cl)c2)[NH2+]1 ZINC000045189537 563123261 /nfs/dbraw/zinc/12/32/61/563123261.db2.gz CSPDXERJCHGZEB-UYAOXDASSA-N 2 2 431.367 3.722 1 0 IHAFLP COc1cc2[nH+]c(NCCn3cc[nH+]c3C)nc(NCCc3ccccc3)c2cc1OC ZINC000045322340 563130475 /nfs/dbraw/zinc/13/04/75/563130475.db2.gz DQWVEYRCUBQCOH-UHFFFAOYSA-N 2 2 432.528 3.919 1 0 IHAFLP CCC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3[nH+]c[nH]c3cc2C1 ZINC000096923986 563198057 /nfs/dbraw/zinc/19/80/57/563198057.db2.gz FCNHONVEQFJWFS-HSZRJFAPSA-N 2 2 447.627 3.963 1 0 IHAFLP CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3[nH+]c[nH]c3cc2C1 ZINC000096923986 563198059 /nfs/dbraw/zinc/19/80/59/563198059.db2.gz FCNHONVEQFJWFS-HSZRJFAPSA-N 2 2 447.627 3.963 1 0 IHAFLP CC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)CC1 ZINC000020240789 563024235 /nfs/dbraw/zinc/02/42/35/563024235.db2.gz RQLLNYYBQNKJSJ-UHFFFAOYSA-N 2 2 430.980 3.680 3 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@@H](N1CC[N@H+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000040834157 563107119 /nfs/dbraw/zinc/10/71/19/563107119.db2.gz XWZAXTGZXFCRFU-AREMUKBSSA-N 2 2 437.603 3.912 1 0 IHAFLP CC[NH+](CC)Cc1ccc2c(c1)CC[C@@H](N1CC[N@@H+](CCc3ccc(F)cc3)CC1=O)C2 ZINC000040834157 563107120 /nfs/dbraw/zinc/10/71/20/563107120.db2.gz XWZAXTGZXFCRFU-AREMUKBSSA-N 2 2 437.603 3.912 1 0 IHAFLP [NH3+]Cc1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066102066 563158452 /nfs/dbraw/zinc/15/84/52/563158452.db2.gz MAJZBHXGPRNRPK-DEOSSOPVSA-N 3 2 426.568 3.955 1 0 IHAFLP [NH3+]Cc1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066102066 563158453 /nfs/dbraw/zinc/15/84/53/563158453.db2.gz MAJZBHXGPRNRPK-DEOSSOPVSA-N 3 2 426.568 3.955 1 0 IHAFLP Cc1cccc(O)c1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073198446 563169984 /nfs/dbraw/zinc/16/99/84/563169984.db2.gz HRZLWHGHUZJYPX-RMKNXTFCSA-N 2 2 430.512 3.721 1 0 IHAFLP CCC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3[nH+]c[nH]c3cc2C1 ZINC000096923987 563197999 /nfs/dbraw/zinc/19/79/99/563197999.db2.gz FCNHONVEQFJWFS-QHCPKHFHSA-N 2 2 447.627 3.963 1 0 IHAFLP CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3[nH+]c[nH]c3cc2C1 ZINC000096923987 563198001 /nfs/dbraw/zinc/19/80/01/563198001.db2.gz FCNHONVEQFJWFS-QHCPKHFHSA-N 2 2 447.627 3.963 1 0 IHAFLP c1[nH+]c2ccccn2c1[C@@H]1C[N@@H+]2CCC[C@@H]2c2cc(OCCC[NH+]3CCOCC3)ccc21 ZINC000028903575 563069200 /nfs/dbraw/zinc/06/92/00/563069200.db2.gz ZQTMZQQRQHGNJG-DNQXCXABSA-N 3 2 432.568 3.718 1 0 IHAFLP c1[nH+]c2ccccn2c1[C@@H]1C[N@H+]2CCC[C@@H]2c2cc(OCCC[NH+]3CCOCC3)ccc21 ZINC000028903575 563069202 /nfs/dbraw/zinc/06/92/02/563069202.db2.gz ZQTMZQQRQHGNJG-DNQXCXABSA-N 3 2 432.568 3.718 1 0 IHAFLP C[NH2+]CCNC(=O)[C@@H]1Cc2c3cccc(C)c3[nH]c2[C@H](c2ccc(Cl)c(Cl)c2)[NH2+]1 ZINC000045189546 563123265 /nfs/dbraw/zinc/12/32/65/563123265.db2.gz CSPDXERJCHGZEB-ICSRJNTNSA-N 2 2 431.367 3.722 1 0 IHAFLP CC(C)CNc1nc(NCCN(C)c2cc(-c3cccc(Cl)c3)[nH+]c(N)n2)cc[nH+]1 ZINC000096906134 563197593 /nfs/dbraw/zinc/19/75/93/563197593.db2.gz PQNOYUJQHSPBEM-UHFFFAOYSA-N 2 2 426.956 3.785 1 0 IHAFLP C/C=C/CNC(=[NH2+])NCCCCCCCCN1CCCCCCCCNC(N)=[NH+]C1=O ZINC000045300786 563129124 /nfs/dbraw/zinc/12/91/24/563129124.db2.gz MQSMYZIWVVXCPW-NSCUHMNNSA-N 2 2 435.661 3.698 1 0 IHAFLP C[NH+](C)CCNS(=O)(=O)c1ccc(Nc2cccc(-c3c[nH+]c4ccccn34)c2)cc1 ZINC000064503654 563153813 /nfs/dbraw/zinc/15/38/13/563153813.db2.gz UTGUSPCINACJKQ-UHFFFAOYSA-N 2 2 435.553 3.585 1 0 IHAFLP C[N@H+](Cc1nc2ccccc2n1C[C@H]1CCC[NH+](CCO)C1)[C@H]1CCCc2cccnc21 ZINC000035902107 563090371 /nfs/dbraw/zinc/09/03/71/563090371.db2.gz OGKYHMHLZSDZND-RDPSFJRHSA-N 2 2 433.600 3.645 1 0 IHAFLP C[N@@H+](Cc1nc2ccccc2n1C[C@H]1CCC[NH+](CCO)C1)[C@H]1CCCc2cccnc21 ZINC000035902107 563090372 /nfs/dbraw/zinc/09/03/72/563090372.db2.gz OGKYHMHLZSDZND-RDPSFJRHSA-N 2 2 433.600 3.645 1 0 IHAFLP C[NH+](Cc1nc2ccccc2n1C[C@H]1CCC[N@H+](CCO)C1)[C@H]1CCCc2cccnc21 ZINC000035902107 563090374 /nfs/dbraw/zinc/09/03/74/563090374.db2.gz OGKYHMHLZSDZND-RDPSFJRHSA-N 2 2 433.600 3.645 1 0 IHAFLP C[NH+](Cc1nc2ccccc2n1C[C@H]1CCC[N@@H+](CCO)C1)[C@H]1CCCc2cccnc21 ZINC000035902107 563090376 /nfs/dbraw/zinc/09/03/76/563090376.db2.gz OGKYHMHLZSDZND-RDPSFJRHSA-N 2 2 433.600 3.645 1 0 IHAFLP [NH3+]CCCCCNc1nc(Nc2ccc(F)cc2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000045373973 563133540 /nfs/dbraw/zinc/13/35/40/563133540.db2.gz RURWKISHIOLFSG-UHFFFAOYSA-N 2 2 425.512 3.655 1 0 IHAFLP NC(=O)c1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066100360 563158163 /nfs/dbraw/zinc/15/81/63/563158163.db2.gz VLCQJPKCYCQUAO-QHCPKHFHSA-N 2 2 440.551 3.595 1 0 IHAFLP NC(=O)c1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066100360 563158164 /nfs/dbraw/zinc/15/81/64/563158164.db2.gz VLCQJPKCYCQUAO-QHCPKHFHSA-N 2 2 440.551 3.595 1 0 IHAFLP CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2[nH+]c(CC(C)(C)C)[nH]c21 ZINC000095580675 563187408 /nfs/dbraw/zinc/18/74/08/563187408.db2.gz TXOQWIUPZLATHK-JAXLGGSGSA-N 2 2 440.632 3.710 1 0 IHAFLP COc1ccc(C(=O)N[C@H](Cn2cc[nH+]c2)C(C)(C)C)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012304267 562981066 /nfs/dbraw/zinc/98/10/66/562981066.db2.gz COEMKDBQALGOAK-HSZRJFAPSA-N 2 2 442.604 3.988 3 0 IHAFLP Cc1[nH+]cc(-c2ccnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3)n2)n1C(C)C ZINC000040847768 563107702 /nfs/dbraw/zinc/10/77/02/563107702.db2.gz WRNSLYRANAMPHH-UHFFFAOYSA-N 2 2 433.560 3.797 1 0 IHAFLP CO[NH+]=C(N)c1ccc(OCc2cccc(COc3ccc(C(N)=[NH+]OC)cc3)c2)cc1 ZINC000043123171 563118998 /nfs/dbraw/zinc/11/89/98/563118998.db2.gz BQKBZANMNZBQQS-UHFFFAOYSA-N 2 2 434.496 3.797 1 0 IHAFLP C[NH+](C)CCCNc1nc(NCC2CCCCC2)c(C(=O)NCCc2ccccc2)c[nH+]1 ZINC000045302495 563129481 /nfs/dbraw/zinc/12/94/81/563129481.db2.gz CZNUVBYEFCCEDA-UHFFFAOYSA-N 2 2 438.620 3.805 1 0 IHAFLP COc1ccc2[nH+]c(C)cc(-n3cc(C[NH+]4CCN(c5ccc(F)cc5)CC4)nn3)c2c1 ZINC000064516476 563154194 /nfs/dbraw/zinc/15/41/94/563154194.db2.gz VCHWUQIKOSMXMI-UHFFFAOYSA-N 2 2 432.503 3.594 1 0 IHAFLP CC(C)([NH3+])C(=O)N1CCn2c([nH+]c(-c3ccc(F)cc3)c2Nc2ccc(F)cc2F)C1 ZINC000072109256 563163245 /nfs/dbraw/zinc/16/32/45/563163245.db2.gz BYLGMXUNERRZLL-UHFFFAOYSA-N 2 2 429.446 3.791 1 0 IHAFLP CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H]1CC(C)(C)Cc2[nH+]c(CC(C)(C)C)[nH]c21 ZINC000095580674 563187387 /nfs/dbraw/zinc/18/73/87/563187387.db2.gz TXOQWIUPZLATHK-TUNNFDKTSA-N 2 2 440.632 3.710 1 0 IHAFLP c1c(C[NH+]2CCC([NH+]3CCOCC3)CC2)c(-c2ccc3c(c2)OCO3)nn1-c1ccccc1 ZINC000013636836 562998267 /nfs/dbraw/zinc/99/82/67/562998267.db2.gz VHMHLMSQYILRJP-UHFFFAOYSA-N 2 2 446.551 3.565 3 0 IHAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040413860 563102010 /nfs/dbraw/zinc/10/20/10/563102010.db2.gz HTAUJXQLLAAXGC-UHFFFAOYSA-N 2 2 437.519 3.675 1 0 IHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5nsnc5c4)CC3)c2c1 ZINC000045322426 563130459 /nfs/dbraw/zinc/13/04/59/563130459.db2.gz NRBLIBVTSFKVAQ-DEOSSOPVSA-N 2 2 449.580 3.536 1 0 IHAFLP COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C(C)C)[nH+]3)cc2)cc1OC ZINC000026016596 563028546 /nfs/dbraw/zinc/02/85/46/563028546.db2.gz MNFXHOXNYLMXRT-FQEVSTJZSA-N 2 2 439.556 3.789 1 0 IHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[N@@H+](Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703188 563061590 /nfs/dbraw/zinc/06/15/90/563061590.db2.gz WVHKRAZORLZPRX-UHFFFAOYSA-N 2 2 428.492 3.759 1 0 IHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[N@H+](Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703188 563061591 /nfs/dbraw/zinc/06/15/91/563061591.db2.gz WVHKRAZORLZPRX-UHFFFAOYSA-N 2 2 428.492 3.759 1 0 IHAFLP Cc1[nH+]cc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H]([NH2+]C5CC5)C4)cc3)n2)n1C(C)C ZINC000040393122 563100132 /nfs/dbraw/zinc/10/01/32/563100132.db2.gz RWVYOYMRKMXRCK-NRFANRHFSA-N 2 2 445.571 3.940 1 0 IHAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(N3CCCCC3)c2cc1OC ZINC000040401293 563100852 /nfs/dbraw/zinc/10/08/52/563100852.db2.gz FGLKSDXUPOMRLA-UHFFFAOYSA-N 2 2 425.577 3.702 1 0 IHAFLP CCn1c(Cc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000013473158 562988201 /nfs/dbraw/zinc/98/82/01/562988201.db2.gz JJFACIIELWXJCG-UHFFFAOYSA-N 2 2 433.537 3.732 1 0 IHAFLP COc1cccc2cc(C(=O)NCCCC[NH+]3CCN(c4[nH]c5ccccc5[nH+]4)CC3)oc21 ZINC000013679074 563000792 /nfs/dbraw/zinc/00/07/92/563000792.db2.gz BGNLEFFBMRBOQF-UHFFFAOYSA-N 2 2 447.539 3.650 1 0 IHAFLP Cc1cnc(N2CC[NH2+][C@@H](Cc3ccccc3)C2)nc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000084672327 563175552 /nfs/dbraw/zinc/17/55/52/563175552.db2.gz FZGAROJHPFTZQK-NRFANRHFSA-N 2 2 426.524 3.784 1 0 IHAFLP C[C@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)cc2)C1 ZINC000096929225 563198504 /nfs/dbraw/zinc/19/85/04/563198504.db2.gz JQCBSJURRVBDRO-HFZDXXHNSA-N 2 2 448.611 3.834 1 0 IHAFLP C[C@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)cc2)C1 ZINC000096929225 563198506 /nfs/dbraw/zinc/19/85/06/563198506.db2.gz JQCBSJURRVBDRO-HFZDXXHNSA-N 2 2 448.611 3.834 1 0 IHAFLP CC(C)(C)C(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027643783 563045081 /nfs/dbraw/zinc/04/50/81/563045081.db2.gz SCGFBQVQYYMKJQ-UHFFFAOYSA-N 2 2 446.039 3.860 1 0 IHAFLP CC(C)(C)C(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027643783 563045082 /nfs/dbraw/zinc/04/50/82/563045082.db2.gz SCGFBQVQYYMKJQ-UHFFFAOYSA-N 2 2 446.039 3.860 1 0 IHAFLP Cc1[nH+]cc(-c2ccnc(Nc3ccc(S(=O)(=O)CCC[NH+](C)C)cc3)n2)n1C(C)C ZINC000040848500 563107791 /nfs/dbraw/zinc/10/77/91/563107791.db2.gz YXXLSGQPJORXAM-UHFFFAOYSA-N 2 2 442.589 3.698 1 0 IHAFLP CC1CCC2(CC1)NC(=[NH2+])NC(=[NH2+])N2OCc1ccc(Br)c2ccccc12 ZINC000045166998 563122234 /nfs/dbraw/zinc/12/22/34/563122234.db2.gz MXOKKRMWTOADDG-UHFFFAOYSA-N 2 2 430.350 3.885 1 0 IHAFLP Cc1cccc(C)c1NC(=O)[C@@H](c1ccnc2ccccc21)[NH+]1CCN(CC[NH+](C)C)CC1 ZINC000095599507 563192449 /nfs/dbraw/zinc/19/24/49/563192449.db2.gz TYAJJRAGRLFXBW-AREMUKBSSA-N 2 2 445.611 3.711 3 0 IHAFLP C[N@@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038615 563071823 /nfs/dbraw/zinc/07/18/23/563071823.db2.gz MCPROUXJZKHUBG-HGHGUNKESA-N 2 2 449.986 3.525 1 0 IHAFLP C[N@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038615 563071824 /nfs/dbraw/zinc/07/18/24/563071824.db2.gz MCPROUXJZKHUBG-HGHGUNKESA-N 2 2 449.986 3.525 1 0 IHAFLP COc1cc2c(cc1OCC[NH+](C)C)[nH+]cc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040935926 563112783 /nfs/dbraw/zinc/11/27/83/563112783.db2.gz AZNVGEUTVWCXBA-UHFFFAOYSA-N 2 2 432.883 3.819 1 0 IHAFLP NC(=O)c1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066100358 563158213 /nfs/dbraw/zinc/15/82/13/563158213.db2.gz VLCQJPKCYCQUAO-HSZRJFAPSA-N 2 2 440.551 3.595 1 0 IHAFLP NC(=O)c1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066100358 563158214 /nfs/dbraw/zinc/15/82/14/563158214.db2.gz VLCQJPKCYCQUAO-HSZRJFAPSA-N 2 2 440.551 3.595 1 0 IHAFLP [NH3+]Cc1cc(CO)ccc1C[N@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066102070 563158468 /nfs/dbraw/zinc/15/84/68/563158468.db2.gz DCHBCRXYTVDVHS-DEOSSOPVSA-N 2 2 427.552 3.989 1 0 IHAFLP [NH3+]Cc1cc(CO)ccc1C[N@@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066102070 563158469 /nfs/dbraw/zinc/15/84/69/563158469.db2.gz DCHBCRXYTVDVHS-DEOSSOPVSA-N 2 2 427.552 3.989 1 0 IHAFLP [NH3+]Cc1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066102064 563158492 /nfs/dbraw/zinc/15/84/92/563158492.db2.gz MAJZBHXGPRNRPK-XMMPIXPASA-N 3 2 426.568 3.955 1 0 IHAFLP [NH3+]Cc1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066102064 563158493 /nfs/dbraw/zinc/15/84/93/563158493.db2.gz MAJZBHXGPRNRPK-XMMPIXPASA-N 3 2 426.568 3.955 1 0 IHAFLP CC(=O)Oc1cc2c(CC[NH+]3CCN(c4cc(C)cc[nH+]4)CC3)c(C)n3c2c(c1)CCC3 ZINC000013740422 563003048 /nfs/dbraw/zinc/00/30/48/563003048.db2.gz ZTELHCNXPXEJMV-UHFFFAOYSA-N 2 2 432.568 3.889 1 0 IHAFLP C[NH+]1CCN(C(=O)N2CCC(c3[nH+]ccn3Cc3ccccc3)(c3ccccc3)CC2)CC1 ZINC000087657503 563179972 /nfs/dbraw/zinc/17/99/72/563179972.db2.gz AMHXVALGTLRIMQ-UHFFFAOYSA-N 2 2 443.595 3.681 1 0 IHAFLP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827014 563066562 /nfs/dbraw/zinc/06/65/62/563066562.db2.gz OKHUDYOUNFDWEI-SFTDATJTSA-N 2 2 440.440 3.579 1 0 IHAFLP CC(C)C[C@@H]([NH3+])C(=O)N1CCn2c([nH+]c(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045369985 563133358 /nfs/dbraw/zinc/13/33/58/563133358.db2.gz LTRQSZPORQBHNI-LJQANCHMSA-N 2 2 447.539 3.738 1 0 IHAFLP C[NH+]1CCN(C(=O)C[NH2+][C@H]2C[C@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240812 563171342 /nfs/dbraw/zinc/17/13/42/563171342.db2.gz ACGHLMNRRAVGJC-FPOVZHCZSA-N 2 2 435.465 3.731 1 0 IHAFLP CCCCSc1nc2c(c(N)[nH+]1)NC(=O)CN2Cc1cccc(C[NH+]2CCCC2)c1 ZINC000096934196 563199216 /nfs/dbraw/zinc/19/92/16/563199216.db2.gz DAHMTGDNGNJMMI-UHFFFAOYSA-N 2 2 426.590 3.506 1 0 IHAFLP CCCCSc1nc(N)c2c([nH+]1)N(Cc1cccc(C[NH+]3CCCC3)c1)CC(=O)N2 ZINC000096934196 563199217 /nfs/dbraw/zinc/19/92/17/563199217.db2.gz DAHMTGDNGNJMMI-UHFFFAOYSA-N 2 2 426.590 3.506 1 0 IHAFLP COc1ccc(C[NH2+]CCC[NH+]2CCN(CCC[NH+](CC(C)C)CC(C)C)CC2)cc1 ZINC000027212017 563041019 /nfs/dbraw/zinc/04/10/19/563041019.db2.gz CIUZJEYSSWOHIB-UHFFFAOYSA-N 3 2 432.697 3.797 1 0 IHAFLP COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4([NH3+])[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000028088175 563050189 /nfs/dbraw/zinc/05/01/89/563050189.db2.gz FMWAPMNLTHJZRN-NVSKSXHLSA-N 2 2 427.548 3.842 1 0 IHAFLP COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4([NH3+])[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000028088175 563050190 /nfs/dbraw/zinc/05/01/90/563050190.db2.gz FMWAPMNLTHJZRN-NVSKSXHLSA-N 2 2 427.548 3.842 1 0 IHAFLP C[NH+]1CCN(C(=O)C[NH2+][C@@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240804 563171364 /nfs/dbraw/zinc/17/13/64/563171364.db2.gz ACGHLMNRRAVGJC-TZIWHRDSSA-N 2 2 435.465 3.731 1 0 IHAFLP CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)[C@H]([NH3+])CC(C)C)CC2)cc1 ZINC000013444759 562986889 /nfs/dbraw/zinc/98/68/89/562986889.db2.gz SKDLGPGMOATMSN-HSZRJFAPSA-N 2 2 431.621 3.736 1 0 IHAFLP C[NH+](C)CCC[NH2+]Cc1cccc(-c2cc(NCC[NH+]3CCOCC3)c3ccccc3[nH+]2)c1 ZINC000028642658 563060516 /nfs/dbraw/zinc/06/05/16/563060516.db2.gz AWLFUVKSBDUGKX-UHFFFAOYSA-N 4 2 447.627 3.687 1 0 IHAFLP COc1ccc2nccc([C@H](O)C[NH+]3CCC([NH2+]Cc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045193102 563123952 /nfs/dbraw/zinc/12/39/52/563123952.db2.gz RXISBZQAIHBBBJ-HSZRJFAPSA-N 2 2 449.530 3.546 1 0 IHAFLP Cc1ccc(C(=O)Nc2cc[nH+]c(N(C)C3CC[NH+](Cc4cccc(O)c4)CC3)c2)cn1 ZINC000045193487 563124090 /nfs/dbraw/zinc/12/40/90/563124090.db2.gz AFNBDNUCAMVNSY-UHFFFAOYSA-N 2 2 431.540 3.844 1 0 IHAFLP Cc1cc(O)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2c[nH+]cc12 ZINC000073198448 563169978 /nfs/dbraw/zinc/16/99/78/563169978.db2.gz WWGGVYTUKPJKPA-AATRIKPKSA-N 2 2 430.512 3.721 1 0 IHAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C(C)C)[nH+]3)cc2)cc1OC ZINC000026016588 563028625 /nfs/dbraw/zinc/02/86/25/563028625.db2.gz MNFXHOXNYLMXRT-HXUWFJFHSA-N 2 2 439.556 3.789 1 0 IHAFLP COc1ccc2[nH+]ccc(-n3ncc4c3CC[N@H+](Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703190 563061568 /nfs/dbraw/zinc/06/15/68/563061568.db2.gz GJIIOUDRNPCWST-UHFFFAOYSA-N 2 2 428.492 3.759 1 0 IHAFLP COc1ccc2[nH+]ccc(-n3ncc4c3CC[N@@H+](Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703190 563061569 /nfs/dbraw/zinc/06/15/69/563061569.db2.gz GJIIOUDRNPCWST-UHFFFAOYSA-N 2 2 428.492 3.759 1 0 IHAFLP CC(C)CC(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714008 563063226 /nfs/dbraw/zinc/06/32/26/563063226.db2.gz VDAPAJIEYQOEAB-UHFFFAOYSA-N 2 2 446.039 3.860 1 0 IHAFLP CC(C)CC(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000028714008 563063228 /nfs/dbraw/zinc/06/32/28/563063228.db2.gz VDAPAJIEYQOEAB-UHFFFAOYSA-N 2 2 446.039 3.860 1 0 IHAFLP C[NH+]1CCN(c2ccc(-c3c[nH+]c4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049807881 563140260 /nfs/dbraw/zinc/14/02/60/563140260.db2.gz UREGRBUCAHGLCG-UHFFFAOYSA-N 2 2 436.510 3.606 1 0 IHAFLP CCc1[nH+]c2ccc(C(=O)NCCCn3cc[nH+]c3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061905424 563148386 /nfs/dbraw/zinc/14/83/86/563148386.db2.gz HMNWOMWEWSYYLP-UHFFFAOYSA-N 2 2 446.555 3.558 3 0 IHAFLP Cc1cc(Oc2ccc(-n3cc[nH+]c3)cc2)nc(N2CC[NH2+][C@@H](Cc3ccccc3)C2)n1 ZINC000084688937 563176114 /nfs/dbraw/zinc/17/61/14/563176114.db2.gz PPCOULBZBPWZCS-NRFANRHFSA-N 2 2 426.524 3.784 1 0 IHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5nnsc5c4)CC3)c2c1 ZINC000045322451 563130481 /nfs/dbraw/zinc/13/04/81/563130481.db2.gz VEWWVGVNTIPNMT-QHCPKHFHSA-N 2 2 449.580 3.536 1 0 IHAFLP COc1ccc2[nH+]c(C)cc(-n3cc(C[NH+]4CCN(c5ccc(C)cc5)CC4)nn3)c2c1 ZINC000064510409 563153976 /nfs/dbraw/zinc/15/39/76/563153976.db2.gz BRMGJGNPZMNNCR-UHFFFAOYSA-N 2 2 428.540 3.763 1 0 IHAFLP Cc1cccc(C)c1NC(=O)[C@H](c1ccnc2ccccc21)[NH+]1CCN(CC[NH+](C)C)CC1 ZINC000095599508 563192408 /nfs/dbraw/zinc/19/24/08/563192408.db2.gz TYAJJRAGRLFXBW-SANMLTNESA-N 2 2 445.611 3.711 3 0 IHAFLP