smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)N(Cc2ccccc2F)C2(CC[NH+](Cc3ccc(-n4cc[nH+]c4)cc3)CC2)C1=O ZINC000028704466 563075144 /nfs/dbraw/zinc/07/51/44/563075144.db2.gz MTRPUUNNZYWHTB-UHFFFAOYSA-N 2 2 461.541 3.830 1 0 JHAFLP C[N@H+]1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893169 563085373 /nfs/dbraw/zinc/08/53/73/563085373.db2.gz QRFMINZAYREUQJ-RUZDIDTESA-N 2 2 460.615 3.870 1 0 JHAFLP C[N@@H+]1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893169 563085374 /nfs/dbraw/zinc/08/53/74/563085374.db2.gz QRFMINZAYREUQJ-RUZDIDTESA-N 2 2 460.615 3.870 1 0 JHAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028902971 563086275 /nfs/dbraw/zinc/08/62/75/563086275.db2.gz WDJUUISIVREQHL-UHFFFAOYSA-N 2 2 470.556 3.933 1 0 JHAFLP COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCC[NH+]3CCOCC3)cc2)cc1 ZINC000029130395 563096994 /nfs/dbraw/zinc/09/69/94/563096994.db2.gz BFPQFNGSWKFGBF-UFHPHHKVSA-N 2 2 496.673 3.989 1 0 JHAFLP CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CC[NH+](CCNc3cc[nH+]c4cc(Cl)ccc34)CC2)C1 ZINC000029211055 563098496 /nfs/dbraw/zinc/09/84/96/563098496.db2.gz FFRAPPYXWALJNF-GOSISDBHSA-N 2 2 488.032 3.701 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)C(C)(C)O5)CC3)c2c1 ZINC000045201408 563178239 /nfs/dbraw/zinc/17/82/39/563178239.db2.gz PKUIATJULABSFZ-VWLOTQADSA-N 2 2 490.604 3.641 1 0 JHAFLP Cn1c(Cc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(NS(=O)(=O)c3cccc4cccnc43)ccc21 ZINC000013473166 562966156 /nfs/dbraw/zinc/96/61/56/562966156.db2.gz CAUJOWHYXUWPOA-UHFFFAOYSA-N 2 2 470.558 3.797 1 0 JHAFLP C[NH+]1CCN([C@H](CN2CC[NH+](C[C@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928105 563018111 /nfs/dbraw/zinc/01/81/11/563018111.db2.gz RKRDSFKNCKUCBZ-SHQCIBLASA-N 2 2 481.084 3.691 1 0 JHAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CC[NH+](C/C=C(\C)c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933259 563018680 /nfs/dbraw/zinc/01/86/80/563018680.db2.gz MNYRTHFYWWGGTK-WDAWEKNVSA-N 2 2 462.594 3.570 1 0 JHAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933259 563018681 /nfs/dbraw/zinc/01/86/81/563018681.db2.gz MNYRTHFYWWGGTK-WDAWEKNVSA-N 2 2 462.594 3.570 1 0 JHAFLP CC[N@H+](CC(=O)N1CCN(c2cc[nH+]cc2)CC1)Cc1nc2ccccc2n1Cc1ccccc1 ZINC000040414431 563141254 /nfs/dbraw/zinc/14/12/54/563141254.db2.gz ZAWHVIATEKHWAO-UHFFFAOYSA-N 2 2 468.605 3.650 1 0 JHAFLP CC[N@@H+](CC(=O)N1CCN(c2cc[nH+]cc2)CC1)Cc1nc2ccccc2n1Cc1ccccc1 ZINC000040414431 563141255 /nfs/dbraw/zinc/14/12/55/563141255.db2.gz ZAWHVIATEKHWAO-UHFFFAOYSA-N 2 2 468.605 3.650 1 0 JHAFLP COc1cc2c(cc1OCC[NH+]1CCC(O)CC1)[nH+]cc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040421066 563141477 /nfs/dbraw/zinc/14/14/77/563141477.db2.gz AJNJSFFOYCPZNE-UHFFFAOYSA-N 2 2 488.947 3.714 1 0 JHAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC[N@H+](C)CC1 ZINC000040934597 563157473 /nfs/dbraw/zinc/15/74/73/563157473.db2.gz CEGMRCDIICJVRP-UHFFFAOYSA-N 2 2 455.509 3.896 1 0 JHAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC[N@@H+](C)CC1 ZINC000040934597 563157475 /nfs/dbraw/zinc/15/74/75/563157475.db2.gz CEGMRCDIICJVRP-UHFFFAOYSA-N 2 2 455.509 3.896 1 0 JHAFLP CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C)[NH2+]C1 ZINC000045303345 563187187 /nfs/dbraw/zinc/18/71/87/563187187.db2.gz HOYROTIEWOWVBR-JXRAHNLSSA-N 2 2 487.635 3.927 1 0 JHAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N3CCC[C@H](c4ccc(O)cc4)C3)n2)CC1 ZINC000013492552 562969734 /nfs/dbraw/zinc/96/97/34/562969734.db2.gz XKZNVWMSNXGIAF-DEOSSOPVSA-N 2 2 487.652 3.758 1 0 JHAFLP NC(=O)OC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802540 562994524 /nfs/dbraw/zinc/99/45/24/562994524.db2.gz ZHGLEKXSQXRAFZ-SANMLTNESA-N 2 2 487.608 3.572 1 0 JHAFLP C[C@@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1 ZINC000027555570 563046392 /nfs/dbraw/zinc/04/63/92/563046392.db2.gz RZPCRDAETGUIHA-HXUWFJFHSA-N 2 2 471.609 3.762 1 0 JHAFLP C[N@@H+]1CCC[C@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028003892 563054416 /nfs/dbraw/zinc/05/44/16/563054416.db2.gz UQCMBBXOLPQEEA-BCHFMIIMSA-N 2 2 453.030 3.799 1 0 JHAFLP C[N@H+]1CCC[C@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028003892 563054417 /nfs/dbraw/zinc/05/44/17/563054417.db2.gz UQCMBBXOLPQEEA-BCHFMIIMSA-N 2 2 453.030 3.799 1 0 JHAFLP COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCC[NH+]3CCOCC3)cc2)cc1 ZINC000029130393 563097010 /nfs/dbraw/zinc/09/70/10/563097010.db2.gz BFPQFNGSWKFGBF-YWEHKCAJSA-N 2 2 496.673 3.989 1 0 JHAFLP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[NH+]1CCc2cc(O)ccc2C1 ZINC000029134051 563097657 /nfs/dbraw/zinc/09/76/57/563097657.db2.gz YDPFWSMNIFWCDO-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[NH+]1CCc2cc(O)ccc2C1 ZINC000029134051 563097659 /nfs/dbraw/zinc/09/76/59/563097659.db2.gz YDPFWSMNIFWCDO-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[N@@H+]1CCc2cc(O)ccc2C1 ZINC000029134051 563097660 /nfs/dbraw/zinc/09/76/60/563097660.db2.gz YDPFWSMNIFWCDO-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[N@H+]1CCc2cc(O)ccc2C1 ZINC000029134051 563097662 /nfs/dbraw/zinc/09/76/62/563097662.db2.gz YDPFWSMNIFWCDO-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)[C@@H](C)S5)CC3)c2c1 ZINC000034250183 563112704 /nfs/dbraw/zinc/11/27/04/563112704.db2.gz FWFZRZFZWHSMNO-NSYGIPOTSA-N 2 2 492.645 3.964 1 0 JHAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NC(=O)C[C@H](c1nccn1Cc1ccccc1)c1ccc(F)c(F)c1 ZINC000040894072 563153632 /nfs/dbraw/zinc/15/36/32/563153632.db2.gz HDDMVAQKQDEVQJ-NRFANRHFSA-N 2 2 491.546 3.728 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5sc(=O)[nH]c5c4)CC3)c2c1 ZINC000045195441 563177624 /nfs/dbraw/zinc/17/76/24/563177624.db2.gz VDPRFTYKQXLQJI-QHCPKHFHSA-N 2 2 464.591 3.846 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCOc4cccc(F)c4F)CC3)c2c1 ZINC000045201446 563178196 /nfs/dbraw/zinc/17/81/96/563178196.db2.gz LULLCOWMTOZKOY-QHCPKHFHSA-N 2 2 457.521 3.688 1 0 JHAFLP O=C(NCC[NH+]1CCOCC1)c1ccc(-c2ccc(C[NH2+]CCCc3ccccc3)cc2)nc1 ZINC000045201505 563178243 /nfs/dbraw/zinc/17/82/43/563178243.db2.gz NJFFMQJSKGLUBV-UHFFFAOYSA-N 2 2 458.606 3.533 1 0 JHAFLP Cn1ncc2c1ccc1ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c21 ZINC000045229112 563180634 /nfs/dbraw/zinc/18/06/34/563180634.db2.gz IFZMFGQKQQOBFJ-UHFFFAOYSA-N 2 2 493.011 3.738 1 0 JHAFLP [NH3+][C@H](Cc1cccc2ccccc21)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444805 562963992 /nfs/dbraw/zinc/96/39/92/562963992.db2.gz BWVYMOZIPOAYMY-MUUNZHRXSA-N 2 2 485.628 3.916 1 0 JHAFLP CCC[NH+](CCC)CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2[nH]cc[nH+]2)cc1 ZINC000034048920 563111893 /nfs/dbraw/zinc/11/18/93/563111893.db2.gz LRNKZUGRIWCCJC-UHFFFAOYSA-N 2 2 465.646 3.967 1 0 JHAFLP COc1cc2nc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)oc(=O)c2c(C(C)C)c1 ZINC000043022618 563165106 /nfs/dbraw/zinc/16/51/06/563165106.db2.gz XLVSUPNJFAEBJI-UHFFFAOYSA-N 2 2 477.609 3.598 1 0 JHAFLP CCCNc1ccc2nccc(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045191921 563176057 /nfs/dbraw/zinc/17/60/57/563176057.db2.gz FJJYJUNWRFKDMC-UHFFFAOYSA-N 2 2 491.665 3.688 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)nnn5C(C)C)CC3)c2c1 ZINC000045226477 563179595 /nfs/dbraw/zinc/17/95/95/563179595.db2.gz UPTANJRGGSADPR-MHZLTWQESA-N 2 2 474.609 3.857 1 0 JHAFLP COc1ccc2ncc(F)c([C@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000045227849 563180134 /nfs/dbraw/zinc/18/01/34/563180134.db2.gz AIMWEXZDOWGNME-HSZRJFAPSA-N 2 2 496.608 3.714 1 0 JHAFLP CC[NH+]1CCN(c2c3cccc(C(F)(F)F)c3[nH+]cc2C2N=NC(=S)N2CCOC)CC1 ZINC000045256669 563182816 /nfs/dbraw/zinc/18/28/16/563182816.db2.gz JEQMWUJIVLHXIM-UHFFFAOYSA-N 2 2 466.533 3.589 1 0 JHAFLP C[NH+]1CCN(Cc2ccc(C(=O)Nc3ccc(OCC[NH+]4CCOCC4)c4ccccc34)cc2)CC1 ZINC000058563907 563207420 /nfs/dbraw/zinc/20/74/20/563207420.db2.gz XIWBIVHGXQNDRO-UHFFFAOYSA-N 2 2 488.632 3.551 1 0 JHAFLP CN1CC[NH+](Cc2ccc(C(=O)Nc3ccc(OCC[NH+]4CCOCC4)c4ccccc34)cc2)CC1 ZINC000058563907 563207421 /nfs/dbraw/zinc/20/74/21/563207421.db2.gz XIWBIVHGXQNDRO-UHFFFAOYSA-N 2 2 488.632 3.551 1 0 JHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1 ZINC000028703214 563074835 /nfs/dbraw/zinc/07/48/35/563074835.db2.gz QLPCUGFCMMHTOH-QGZVFWFLSA-N 2 2 472.574 3.515 1 0 JHAFLP CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CC[NH+](CCNc3cc[nH+]c4cc(Cl)ccc34)CC2)C1 ZINC000029211061 563098591 /nfs/dbraw/zinc/09/85/91/563098591.db2.gz FFRAPPYXWALJNF-SFHVURJKSA-N 2 2 488.032 3.701 1 0 JHAFLP COc1nc2c(cc1F)ncc(Cl)c2CC[NH+]1CCC([NH2+]Cc2ccc3c(c2)NC(=O)CO3)CC1 ZINC000045201142 563178037 /nfs/dbraw/zinc/17/80/37/563178037.db2.gz QQVWMPSRDRAOSY-UHFFFAOYSA-N 2 2 499.974 3.559 1 0 JHAFLP C[N@@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c43)C[C@H]21 ZINC000029038621 563090800 /nfs/dbraw/zinc/09/08/00/563090800.db2.gz JNZBHFXHCIXBOM-HGHGUNKESA-N 2 2 494.437 3.634 1 0 JHAFLP C[N@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c43)C[C@H]21 ZINC000029038621 563090802 /nfs/dbraw/zinc/09/08/02/563090802.db2.gz JNZBHFXHCIXBOM-HGHGUNKESA-N 2 2 494.437 3.634 1 0 JHAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CC[C@H]([NH+](C)C)C4)cc3)ncc2F)n1C(C)C ZINC000035261946 563119579 /nfs/dbraw/zinc/11/95/79/563119579.db2.gz BACSZMCLZIDTIO-IBGZPJMESA-N 2 2 451.550 3.888 1 0 in-vivo JHAFLP Cc1[nH+]cc(-c2ccnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)c(F)c3)n2)n1C(C)C ZINC000040846214 563149258 /nfs/dbraw/zinc/14/92/58/563149258.db2.gz AEZMHSFAAKOLNC-UHFFFAOYSA-N 2 2 451.550 3.936 1 0 JHAFLP COCCOc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CC[NH+](C)CC1 ZINC000040936062 563157938 /nfs/dbraw/zinc/15/79/38/563157938.db2.gz OIQHTDBPAVCYEC-UHFFFAOYSA-N 2 2 487.963 3.647 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1 ZINC000045192532 563176453 /nfs/dbraw/zinc/17/64/53/563176453.db2.gz BQCAGILNYZWPKG-NDEPHWFRSA-N 2 2 498.627 3.792 1 0 JHAFLP [NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2[nH]cc[nH+]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000045303170 563187051 /nfs/dbraw/zinc/18/70/51/563187051.db2.gz IPSDVNHSWVWWKS-DFBJGRDBSA-N 2 2 464.529 3.986 1 0 JHAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2c[nH]c3ccccc23)c1 ZINC000049051515 563200129 /nfs/dbraw/zinc/20/01/29/563200129.db2.gz CTIJHIXSHKHOPF-UHFFFAOYSA-N 2 2 484.526 3.654 1 0 JHAFLP O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[NH2+]CCCn1cc[nH+]c1)OCO3 ZINC000058541765 563207205 /nfs/dbraw/zinc/20/72/05/563207205.db2.gz HFEVGMWSJZFLRW-UHFFFAOYSA-N 2 2 465.513 3.684 1 0 JHAFLP OC[C@H]([NH2+]C1CC[NH+](C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000003827602 562929372 /nfs/dbraw/zinc/92/93/72/562929372.db2.gz VPZGVIBJHBLZSH-LVXARBLLSA-N 2 2 480.563 3.556 1 0 JHAFLP CN(CCCc1ccc(Cl)cc1)c1nc(N2CC[NH+](C)CC2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000013492579 562969874 /nfs/dbraw/zinc/96/98/74/562969874.db2.gz NIONBRFEZRAYNX-UHFFFAOYSA-N 2 2 496.059 3.706 1 0 JHAFLP COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1cc[nH+]cc1C(=O)NCCC[NH+](C)C ZINC000028822223 563081004 /nfs/dbraw/zinc/08/10/04/563081004.db2.gz AUXRKQGJBCSZEG-UHFFFAOYSA-N 2 2 458.925 3.765 1 0 JHAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CCC[N@H+](C)CC4)cc3)ncc2F)n1C(C)C ZINC000035261947 563119607 /nfs/dbraw/zinc/11/96/07/563119607.db2.gz ZJJZCHNTRMUXMT-UHFFFAOYSA-N 2 2 451.550 3.890 1 0 JHAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CCC[N@@H+](C)CC4)cc3)ncc2F)n1C(C)C ZINC000035261947 563119609 /nfs/dbraw/zinc/11/96/09/563119609.db2.gz ZJJZCHNTRMUXMT-UHFFFAOYSA-N 2 2 451.550 3.890 1 0 JHAFLP O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(C[NH+]3CCN(c4cccc5ccccc54)CC3)nc21 ZINC000013539247 562973016 /nfs/dbraw/zinc/97/30/16/562973016.db2.gz JWBXTIIPMUTQEG-SANMLTNESA-N 2 2 494.643 3.862 1 0 JHAFLP C[C@@H](C[NH+]1CCN(C[C@@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927938 563018016 /nfs/dbraw/zinc/01/80/16/563018016.db2.gz YHDSDSYGZUMRGB-NVQXNPDNSA-N 2 2 469.073 3.765 1 0 JHAFLP C[C@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928040 563018184 /nfs/dbraw/zinc/01/81/84/563018184.db2.gz ZRDZWAODNISQMA-RLWLMLJZSA-N 2 2 487.063 3.904 1 0 JHAFLP CN(C(=O)Cc1[nH+]ccn1Cc1ccccc1)c1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000040879262 563152762 /nfs/dbraw/zinc/15/27/62/563152762.db2.gz FLMNFZLPIOZTQJ-MHZLTWQESA-N 2 2 498.627 3.709 1 0 JHAFLP COc1cc2nc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)oc(=O)c2c(C2CCC2)c1 ZINC000043077262 563166783 /nfs/dbraw/zinc/16/67/83/563166783.db2.gz CFOAWNKMMBOXJJ-UHFFFAOYSA-N 2 2 489.620 3.742 1 0 JHAFLP C[C@@H]1CN(Cc2ccn(-c3ccc[nH+]c3N3CCC(Oc4ccccc4F)CC3)n2)C[C@H](C)[NH2+]1 ZINC000043153736 563168048 /nfs/dbraw/zinc/16/80/48/563168048.db2.gz UTYHBMHIEFMPCP-BGYRXZFFSA-N 2 2 464.589 3.636 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4nc5cc(F)c(F)cc5[nH]4)CC3)c2c1 ZINC000045202708 563178942 /nfs/dbraw/zinc/17/89/42/563178942.db2.gz UZCBCCDRSMJUOD-DEOSSOPVSA-N 2 2 467.520 3.686 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4nc5cc(F)ccc5o4)CC3)c2c1 ZINC000045210115 563179268 /nfs/dbraw/zinc/17/92/68/563179268.db2.gz QKBDCYVUOYNBLR-QHCPKHFHSA-N 2 2 450.514 3.811 1 0 JHAFLP C[NH+]1CCN([C@@H](CN2CC[NH+](C[C@@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928094 563018050 /nfs/dbraw/zinc/01/80/50/563018050.db2.gz RKRDSFKNCKUCBZ-IGKIAQTJSA-N 2 2 481.084 3.691 1 0 JHAFLP COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C(C)(C)C)[nH+]3)cc2)cc1OC ZINC000026014711 563021793 /nfs/dbraw/zinc/02/17/93/563021793.db2.gz XOVWJSJPGSUEGT-FQEVSTJZSA-N 2 2 453.583 3.963 1 0 JHAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2Br)cc1OC ZINC000026015016 563021806 /nfs/dbraw/zinc/02/18/06/563021806.db2.gz ULEVZZLJFVSWGE-GOSISDBHSA-N 2 2 490.398 3.737 1 0 JHAFLP COc1cc2c(cc1OCc1ccccc1)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382576 563128133 /nfs/dbraw/zinc/12/81/33/563128133.db2.gz BSZDSEMSNHXVRW-UHFFFAOYSA-N 3 2 490.652 3.865 1 0 JHAFLP COc1cc2c(cc1OCc1ccccc1)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382576 563128134 /nfs/dbraw/zinc/12/81/34/563128134.db2.gz BSZDSEMSNHXVRW-UHFFFAOYSA-N 3 2 490.652 3.865 1 0 JHAFLP Cc1ccc2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000036415461 563130150 /nfs/dbraw/zinc/13/01/50/563130150.db2.gz SZXYFQNESVFLEF-UHFFFAOYSA-N 2 2 483.041 3.828 1 0 JHAFLP O=C(Cc1cn(Cc2ccccc2)c[nH+]1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000040891515 563152991 /nfs/dbraw/zinc/15/29/91/563152991.db2.gz UEJDWANQDHVOHZ-MHZLTWQESA-N 2 2 484.600 3.685 1 0 JHAFLP C[NH+]1CCN(c2nc(NCCCNc3cc[nH+]c4cc(Cl)ccc34)[nH+]c(N3CCCCC3)n2)CC1 ZINC000045349512 563191591 /nfs/dbraw/zinc/19/15/91/563191591.db2.gz ZEWKZUYJBNUNCA-UHFFFAOYSA-N 3 2 496.063 3.729 1 0 JHAFLP COC(=O)[C@H](CCSC)NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1ccccc1C ZINC000003933043 562930142 /nfs/dbraw/zinc/93/01/42/562930142.db2.gz KZCMMZOLCBZLNG-QHCPKHFHSA-N 2 2 466.607 3.699 1 0 JHAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCc2cccc(C(=O)N3CCCCC3)c2)c(Cl)c1 ZINC000016955419 563013240 /nfs/dbraw/zinc/01/32/40/563013240.db2.gz UQCDVHTWFMVDTR-UHFFFAOYSA-N 2 2 468.989 3.731 1 0 JHAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cnc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000034211193 563112608 /nfs/dbraw/zinc/11/26/08/563112608.db2.gz PKNDKEPXOXQZNM-UHFFFAOYSA-N 2 2 481.597 3.618 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5cccc(O)c5n4)CC3)c2c1 ZINC000034310044 563113004 /nfs/dbraw/zinc/11/30/04/563113004.db2.gz VTONXJDVHFBPOK-SANMLTNESA-N 2 2 458.562 3.785 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5oc(=O)[nH]c5cc4Cl)CC3)c2c1 ZINC000045210125 563179382 /nfs/dbraw/zinc/17/93/82/563179382.db2.gz ZJHNAHJSTJXOQR-QHCPKHFHSA-N 2 2 482.968 3.619 1 0 JHAFLP C[N@@H+]1CCC[C@@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027993829 563054127 /nfs/dbraw/zinc/05/41/27/563054127.db2.gz UQCMBBXOLPQEEA-AFMDSPMNSA-N 2 2 453.030 3.799 1 0 JHAFLP C[N@H+]1CCC[C@@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027993829 563054128 /nfs/dbraw/zinc/05/41/28/563054128.db2.gz UQCMBBXOLPQEEA-AFMDSPMNSA-N 2 2 453.030 3.799 1 0 JHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1 ZINC000028703212 563074864 /nfs/dbraw/zinc/07/48/64/563074864.db2.gz QLPCUGFCMMHTOH-KRWDZBQOSA-N 2 2 472.574 3.515 1 0 JHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)NCCS5)C4)c2n1 ZINC000028817439 563079716 /nfs/dbraw/zinc/07/97/16/563079716.db2.gz WFOYAANQGHZATP-GOSISDBHSA-N 2 2 458.591 3.989 1 0 JHAFLP C[NH+](C)CCCOc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F ZINC000028884102 563084819 /nfs/dbraw/zinc/08/48/19/563084819.db2.gz CNUSBABIJFXEFH-UHFFFAOYSA-N 2 2 499.558 3.796 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCOc4cc(F)cc(F)c4)CC3)c2c1 ZINC000045228827 563180544 /nfs/dbraw/zinc/18/05/44/563180544.db2.gz PVNBYTCUJXJQFD-VWLOTQADSA-N 2 2 457.521 3.688 1 0 JHAFLP C[N@@H+]1CCC[C@H](OC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058533588 563206947 /nfs/dbraw/zinc/20/69/47/563206947.db2.gz FKAFLSFFJLHFQK-URXFXBBRSA-N 2 2 455.002 3.771 1 0 JHAFLP C[N@H+]1CCC[C@H](OC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058533588 563206948 /nfs/dbraw/zinc/20/69/48/563206948.db2.gz FKAFLSFFJLHFQK-URXFXBBRSA-N 2 2 455.002 3.771 1 0 JHAFLP C[C@H](C[NH+]1CCN(C[C@@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927942 563017945 /nfs/dbraw/zinc/01/79/45/563017945.db2.gz YHDSDSYGZUMRGB-GJZUVCINSA-N 2 2 469.073 3.765 1 0 JHAFLP C[N@@H+]1CCC[C@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027993836 563054134 /nfs/dbraw/zinc/05/41/34/563054134.db2.gz UQCMBBXOLPQEEA-NIYFSFCBSA-N 2 2 453.030 3.799 1 0 JHAFLP C[N@H+]1CCC[C@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027993836 563054135 /nfs/dbraw/zinc/05/41/35/563054135.db2.gz UQCMBBXOLPQEEA-NIYFSFCBSA-N 2 2 453.030 3.799 1 0 JHAFLP C[NH+]1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028001261 563054337 /nfs/dbraw/zinc/05/43/37/563054337.db2.gz FOIATOGDCIIDMZ-SANMLTNESA-N 2 2 453.030 3.799 1 0 JHAFLP O=C(C[NH+]1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C[NH+]3CCCCC3)ccc1-2 ZINC000031848032 563108600 /nfs/dbraw/zinc/10/86/00/563108600.db2.gz CFWRTGXXBXMJNV-UHFFFAOYSA-N 2 2 460.578 3.747 1 0 JHAFLP COc1cc(F)c2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045201024 563177937 /nfs/dbraw/zinc/17/79/37/563177937.db2.gz RZJVKVMPXYDGFR-UHFFFAOYSA-N 2 2 499.974 3.559 1 0 JHAFLP C[NH+](C)CCNc1nc(NCCNc2cc[nH+]c3cc(Cl)ccc23)[nH+]c(N2CCCCC2)n1 ZINC000045385547 563194362 /nfs/dbraw/zinc/19/43/62/563194362.db2.gz IWTSVASWQBUYAU-UHFFFAOYSA-N 3 2 470.025 3.561 1 0 JHAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N3CCC[C@@H](c4ccc(O)cc4)C3)n2)CC1 ZINC000013492551 562969745 /nfs/dbraw/zinc/96/97/45/562969745.db2.gz XKZNVWMSNXGIAF-XMMPIXPASA-N 2 2 487.652 3.758 1 0 JHAFLP S=C(NCCCN(Cc1ccc(Br)cc1)c1cccc[nH+]1)NCCCn1cc[nH+]c1 ZINC000013782009 562992320 /nfs/dbraw/zinc/99/23/20/562992320.db2.gz XDXITHMQDDABKG-UHFFFAOYSA-N 2 2 487.471 3.992 1 0 JHAFLP COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2Br)cc1OC ZINC000026015023 563021795 /nfs/dbraw/zinc/02/17/95/563021795.db2.gz ULEVZZLJFVSWGE-SFHVURJKSA-N 2 2 490.398 3.737 1 0 JHAFLP COc1ccc(NCc2c[nH+]c[nH]2)c(C(=O)NC2CC[NH+](Cc3ccc4ncccc4c3)CC2)c1 ZINC000028525803 563067770 /nfs/dbraw/zinc/06/77/70/563067770.db2.gz DKZLAZLZOMKUAS-UHFFFAOYSA-N 2 2 470.577 3.973 1 0 JHAFLP COc1ccc(NCc2c[nH]c[nH+]2)c(C(=O)NC2CC[NH+](Cc3ccc4ncccc4c3)CC2)c1 ZINC000028525803 563067773 /nfs/dbraw/zinc/06/77/73/563067773.db2.gz DKZLAZLZOMKUAS-UHFFFAOYSA-N 2 2 470.577 3.973 1 0 JHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCCCO5)C4)c2n1 ZINC000028817432 563079770 /nfs/dbraw/zinc/07/97/70/563079770.db2.gz AMUQZFRESNCNMK-IBGZPJMESA-N 2 2 457.534 3.633 1 0 JHAFLP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[NH+]1CCc2ccc(O)cc2C1 ZINC000029134098 563097643 /nfs/dbraw/zinc/09/76/43/563097643.db2.gz SRJPDZMYWFGHHW-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[NH+]1CCc2ccc(O)cc2C1 ZINC000029134098 563097644 /nfs/dbraw/zinc/09/76/44/563097644.db2.gz SRJPDZMYWFGHHW-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[N@@H+]1CCc2ccc(O)cc2C1 ZINC000029134098 563097646 /nfs/dbraw/zinc/09/76/46/563097646.db2.gz SRJPDZMYWFGHHW-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C[N@H+]1CCc2ccc(O)cc2C1 ZINC000029134098 563097648 /nfs/dbraw/zinc/09/76/48/563097648.db2.gz SRJPDZMYWFGHHW-PLVCOEKASA-N 2 2 479.665 3.896 1 0 JHAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc(C)c5c(c4)OCCO5)CC3)c2n1 ZINC000045192259 563176181 /nfs/dbraw/zinc/17/61/81/563176181.db2.gz WQROSOFVJUCTMR-UHFFFAOYSA-N 2 2 466.557 3.654 1 0 JHAFLP COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCC[NH+]3CCOCC3)cc2)cc1 ZINC000029130391 563097000 /nfs/dbraw/zinc/09/70/00/563097000.db2.gz BFPQFNGSWKFGBF-RBJSKKJNSA-N 2 2 496.673 3.989 1 0 JHAFLP Fc1ccc2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038945661 563135896 /nfs/dbraw/zinc/13/58/96/563135896.db2.gz ZJPXXEQVNKVPFB-UHFFFAOYSA-N 2 2 456.949 3.990 1 0 JHAFLP CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](CC)CC1 ZINC000040934186 563157332 /nfs/dbraw/zinc/15/73/32/563157332.db2.gz YJLRNTMQGICWCX-UHFFFAOYSA-N 2 2 455.509 3.896 1 0 JHAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](C[NH2+]Cc4ccc5ccccc5c4)[C@H](O)C3)c2n1 ZINC000045321756 563188220 /nfs/dbraw/zinc/18/82/20/563188220.db2.gz MYBRROHDXGDZMF-PXDATVDWSA-N 2 2 460.553 3.556 1 0 JHAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccc5ccccc5c4)[C@H](O)C3)c2n1 ZINC000045321756 563188221 /nfs/dbraw/zinc/18/82/21/563188221.db2.gz MYBRROHDXGDZMF-PXDATVDWSA-N 2 2 460.553 3.556 1 0 JHAFLP CC[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049033280 563198234 /nfs/dbraw/zinc/19/82/34/563198234.db2.gz RTTYGSOJLHFJNM-UHFFFAOYSA-N 2 2 475.515 3.529 1 0 JHAFLP [NH3+]CCN1CCN(c2ccc(Nc3nc4c(ccn4Cc4cc(F)cc(F)c4)c[nH+]3)cc2)CC1 ZINC000053184510 563205129 /nfs/dbraw/zinc/20/51/29/563205129.db2.gz OSTIUWSBIRQLMS-UHFFFAOYSA-N 2 2 463.536 3.582 1 0 JHAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CC[NH+](Cc4ccc5ccccc5c4)CC3)[C@@H]1CN2 ZINC000022933265 563018658 /nfs/dbraw/zinc/01/86/58/563018658.db2.gz UYRONJVHVBKEPX-HOFKKMOUSA-N 2 2 472.589 3.819 1 0 JHAFLP C[NH+]1CCC(OC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028008967 563054647 /nfs/dbraw/zinc/05/46/47/563054647.db2.gz YKLGCNHFUOYZQD-XMMPIXPASA-N 2 2 455.002 3.771 1 0 JHAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccncc1 ZINC000036476051 563130375 /nfs/dbraw/zinc/13/03/75/563130375.db2.gz YTODPXIJDIJEMN-UHFFFAOYSA-N 2 2 467.017 3.523 1 0 JHAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccncc1 ZINC000036476051 563130377 /nfs/dbraw/zinc/13/03/77/563130377.db2.gz YTODPXIJDIJEMN-UHFFFAOYSA-N 2 2 467.017 3.523 1 0 JHAFLP O=C(NCCCC[NH+]1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000040380565 563137692 /nfs/dbraw/zinc/13/76/92/563137692.db2.gz UILMTLNPQHNZIS-UHFFFAOYSA-N 2 2 465.573 3.553 1 0 in-vitro JHAFLP O=C(Cc1[nH+]ccn1Cc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000040395692 563139283 /nfs/dbraw/zinc/13/92/83/563139283.db2.gz NBVWRRREAFTNHB-SANMLTNESA-N 2 2 484.600 3.685 1 0 JHAFLP CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(C(C)(C)C)c2)CCC[NH2+]C1 ZINC000045245403 563181684 /nfs/dbraw/zinc/18/16/84/563181684.db2.gz ACQZNRIKGPGXLO-ZWEKWIFMSA-N 2 2 473.608 3.539 1 0 JHAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C(C)(C)C)[nH+]3)cc2)cc1OC ZINC000026014705 563021797 /nfs/dbraw/zinc/02/17/97/563021797.db2.gz XOVWJSJPGSUEGT-HXUWFJFHSA-N 2 2 453.583 3.963 1 0 JHAFLP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000045300381 563185555 /nfs/dbraw/zinc/18/55/55/563185555.db2.gz XDUYXLMLLVPKOR-IZZNHLLZSA-N 2 2 491.680 3.506 1 0 JHAFLP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000045300381 563185556 /nfs/dbraw/zinc/18/55/56/563185556.db2.gz XDUYXLMLLVPKOR-IZZNHLLZSA-N 2 2 491.680 3.506 1 0 JHAFLP [NH3+][C@H](Cc1ccccc1)C(=O)N1CCn2c([nH+]c(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045302122 563186141 /nfs/dbraw/zinc/18/61/41/563186141.db2.gz LGYKKWYHANSBMK-JOCHJYFZSA-N 2 2 481.556 3.935 1 0 JHAFLP OC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000003827662 562929441 /nfs/dbraw/zinc/92/94/41/562929441.db2.gz HNKDAQNYMJNLCC-SANMLTNESA-N 2 2 462.573 3.608 1 0 in-vitro JHAFLP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000006577116 562937601 /nfs/dbraw/zinc/93/76/01/562937601.db2.gz QQEZBQXYOMTHMY-UHFFFAOYSA-N 2 2 459.594 3.914 3 0 JHAFLP Cn1c(Cc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(NS(=O)(=O)c3cccc4cnccc43)ccc21 ZINC000013473165 562966132 /nfs/dbraw/zinc/96/61/32/562966132.db2.gz OFHIODUZWKEJMN-UHFFFAOYSA-N 2 2 470.558 3.797 1 0 JHAFLP C[C@@H](C[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928027 563018055 /nfs/dbraw/zinc/01/80/55/563018055.db2.gz ZRDZWAODNISQMA-HFZDXXHNSA-N 2 2 487.063 3.904 1 0 JHAFLP CN1c2ccc(OC(=O)NCCCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@@H+](C)[C@H]12 ZINC000026180438 563023760 /nfs/dbraw/zinc/02/37/60/563023760.db2.gz PLDHPJSOABLSHM-RSXGOPAZSA-N 2 2 458.647 3.817 1 0 JHAFLP CN1c2ccc(OC(=O)NCCCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@H+](C)[C@H]12 ZINC000026180438 563023762 /nfs/dbraw/zinc/02/37/62/563023762.db2.gz PLDHPJSOABLSHM-RSXGOPAZSA-N 2 2 458.647 3.817 1 0 JHAFLP O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N1C[C@@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccc1 ZINC000026834883 563036477 /nfs/dbraw/zinc/03/64/77/563036477.db2.gz DZHBVHZXCWRTLK-AOYPEHQESA-N 2 2 471.605 3.926 1 0 JHAFLP O=C1N[C@H](Cc2c[nH]c[nH+]2)C(=O)N1C[C@@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccc1 ZINC000026834883 563036478 /nfs/dbraw/zinc/03/64/78/563036478.db2.gz DZHBVHZXCWRTLK-AOYPEHQESA-N 2 2 471.605 3.926 1 0 JHAFLP C[N@@H+]1CCC[C@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028256147 563059172 /nfs/dbraw/zinc/05/91/72/563059172.db2.gz FUSDORYVCFKZKX-SANMLTNESA-N 3 2 450.671 3.675 1 0 JHAFLP C[N@H+]1CCC[C@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028256147 563059173 /nfs/dbraw/zinc/05/91/73/563059173.db2.gz FUSDORYVCFKZKX-SANMLTNESA-N 3 2 450.671 3.675 1 0 JHAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccccc5-c5ccccc5)CC4)c(=O)c23)C1 ZINC000028530010 563068685 /nfs/dbraw/zinc/06/86/85/563068685.db2.gz DNMGOZBEOGRHCQ-UHFFFAOYSA-N 2 2 485.657 3.935 1 0 JHAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccccc5-c5ccccc5)CC4)c(=O)c23)C1 ZINC000028530010 563068686 /nfs/dbraw/zinc/06/86/86/563068686.db2.gz DNMGOZBEOGRHCQ-UHFFFAOYSA-N 2 2 485.657 3.935 1 0 JHAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CC[C@@H]([NH+](C)C)C4)cc3)ncc2F)n1C(C)C ZINC000040862436 563150309 /nfs/dbraw/zinc/15/03/09/563150309.db2.gz BACSZMCLZIDTIO-LJQANCHMSA-N 2 2 451.550 3.888 1 0 JHAFLP [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000040972438 563161244 /nfs/dbraw/zinc/16/12/44/563161244.db2.gz JIZMQSOCFUDZSD-NRFANRHFSA-N 2 2 455.562 3.610 1 0 JHAFLP COc1ccccc1N1CC[NH+](CCCNc2cc[nH+]cc2C(=O)N(C(C)C)C(C)C)CC1 ZINC000013764491 562990456 /nfs/dbraw/zinc/99/04/56/562990456.db2.gz BELTUXGFDTXHSK-UHFFFAOYSA-N 2 2 453.631 3.973 1 0 JHAFLP C[C@H](C[NH+]1CCN(C[C@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927934 563018003 /nfs/dbraw/zinc/01/80/03/563018003.db2.gz YHDSDSYGZUMRGB-ATIYNZHBSA-N 2 2 469.073 3.765 1 0 JHAFLP CN1CC[NH+](CCCNc2cc(-c3cccc(C[NH2+]CCC[NH+](C)C)c3)[nH+]c3ccccc23)CC1 ZINC000028641292 563072360 /nfs/dbraw/zinc/07/23/60/563072360.db2.gz WCEHHLYKSBUNOQ-UHFFFAOYSA-N 4 2 474.697 3.993 1 0 JHAFLP C[NH+](C)CCC[NH2+]Cc1cccc(-c2cc(NCCCN3CC[NH+](C)CC3)c3ccccc3[nH+]2)c1 ZINC000028641292 563072361 /nfs/dbraw/zinc/07/23/61/563072361.db2.gz WCEHHLYKSBUNOQ-UHFFFAOYSA-N 4 2 474.697 3.993 1 0 JHAFLP COc1ccc([C@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCC[NH+]3CCOCC3)cc2)cc1 ZINC000029130388 563096962 /nfs/dbraw/zinc/09/69/62/563096962.db2.gz BFPQFNGSWKFGBF-CUBQBAPOSA-N 2 2 496.673 3.989 1 0 JHAFLP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@H](O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040954365 563160422 /nfs/dbraw/zinc/16/04/22/563160422.db2.gz AUZUCMHFUOGOFB-FQEVSTJZSA-N 2 2 498.027 3.891 1 0 JHAFLP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@H](O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040954365 563160424 /nfs/dbraw/zinc/16/04/24/563160424.db2.gz AUZUCMHFUOGOFB-FQEVSTJZSA-N 2 2 498.027 3.891 1 0 JHAFLP CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCC[NH2+]C1 ZINC000045245404 563181734 /nfs/dbraw/zinc/18/17/34/563181734.db2.gz ACQZNRIKGPGXLO-WEWMWRJBSA-N 2 2 473.608 3.539 1 0 JHAFLP O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[NH2+]CCCn1cc[nH+]c1)OCCO3 ZINC000058554939 563207264 /nfs/dbraw/zinc/20/72/64/563207264.db2.gz JWPXDYPNNBMDNC-UHFFFAOYSA-N 2 2 479.540 3.726 1 0 JHAFLP C[NH+]1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471097 562965450 /nfs/dbraw/zinc/96/54/50/562965450.db2.gz CBWXXWKUMAETMN-UHFFFAOYSA-N 2 2 452.700 3.712 1 0 JHAFLP C[NH+]1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471097 562965452 /nfs/dbraw/zinc/96/54/52/562965452.db2.gz CBWXXWKUMAETMN-UHFFFAOYSA-N 2 2 452.700 3.712 1 0 JHAFLP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCC[NH2+]CCCn2cc[nH+]c2)CC1 ZINC000013836735 563001575 /nfs/dbraw/zinc/00/15/75/563001575.db2.gz DANBHJMFZRIKLE-UHFFFAOYSA-N 3 2 461.654 3.867 1 0 JHAFLP C[C@@H](C[NH+]1CCN(C[C@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927929 563018041 /nfs/dbraw/zinc/01/80/41/563018041.db2.gz YHDSDSYGZUMRGB-BKMJKUGQSA-N 2 2 469.073 3.765 1 0 JHAFLP C[C@@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928036 563018099 /nfs/dbraw/zinc/01/80/99/563018099.db2.gz ZRDZWAODNISQMA-LVXARBLLSA-N 2 2 487.063 3.904 1 0 JHAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3)ncc2F)n1C(C)C ZINC000040981247 563162516 /nfs/dbraw/zinc/16/25/16/563162516.db2.gz QRXILYGJPUNEPE-UHFFFAOYSA-N 2 2 451.550 3.936 1 0 JHAFLP COc1ccc2ncc(C)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000045168442 563173716 /nfs/dbraw/zinc/17/37/16/563173716.db2.gz QPUROKRENPAUEV-UHFFFAOYSA-N 2 2 477.634 3.788 1 0 JHAFLP COc1cc(CCNc2nc(N3CCC([NH3+])CC3)nc(NCc3cccc4ccccc43)[nH+]2)ccc1O ZINC000045188398 563174813 /nfs/dbraw/zinc/17/48/13/563174813.db2.gz IWVPTGUFQRRZOC-UHFFFAOYSA-N 2 2 499.619 3.933 1 0 JHAFLP COc1cc(CCNc2nc(NCc3cccc4ccccc43)nc(N3CCC([NH3+])CC3)[nH+]2)ccc1O ZINC000045188398 563174815 /nfs/dbraw/zinc/17/48/15/563174815.db2.gz IWVPTGUFQRRZOC-UHFFFAOYSA-N 2 2 499.619 3.933 1 0 JHAFLP COc1cc(CCNc2nc(NCc3cccc4ccccc43)[nH+]c(N3CCC([NH3+])CC3)n2)ccc1O ZINC000045188398 563174817 /nfs/dbraw/zinc/17/48/17/563174817.db2.gz IWVPTGUFQRRZOC-UHFFFAOYSA-N 2 2 499.619 3.933 1 0 JHAFLP C[NH+](C)CCNc1nc(NCCCNc2cc[nH+]c3cc(Cl)ccc23)[nH+]c(N2CCCCC2)n1 ZINC000045354126 563192112 /nfs/dbraw/zinc/19/21/12/563192112.db2.gz RWPCWEITVUMUBM-UHFFFAOYSA-N 3 2 484.052 3.951 1 0 JHAFLP COc1cc2[nH+]c(N3CCC([N@H+](C)CCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000045498575 563196295 /nfs/dbraw/zinc/19/62/95/563196295.db2.gz PZEJODHBRWCCMY-UHFFFAOYSA-N 2 2 471.989 3.937 1 0 JHAFLP COc1cc2[nH+]c(N3CCC([N@@H+](C)CCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000045498575 563196296 /nfs/dbraw/zinc/19/62/96/563196296.db2.gz PZEJODHBRWCCMY-UHFFFAOYSA-N 2 2 471.989 3.937 1 0 JHAFLP C[N@@H+]1CCC[C@@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028003888 563054412 /nfs/dbraw/zinc/05/44/12/563054412.db2.gz UQCMBBXOLPQEEA-SIBVEZHUSA-N 2 2 453.030 3.799 1 0 JHAFLP C[N@H+]1CCC[C@@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028003888 563054413 /nfs/dbraw/zinc/05/44/13/563054413.db2.gz UQCMBBXOLPQEEA-SIBVEZHUSA-N 2 2 453.030 3.799 1 0 JHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCCO5)C4)c2n1 ZINC000028817435 563079780 /nfs/dbraw/zinc/07/97/80/563079780.db2.gz AMUQZFRESNCNMK-LJQANCHMSA-N 2 2 457.534 3.633 1 0 JHAFLP COc1cc(F)c2ncc(Cl)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045229158 563180693 /nfs/dbraw/zinc/18/06/93/563180693.db2.gz VBVPPVQNNRYSPE-UHFFFAOYSA-N 2 2 486.975 3.999 1 0 JHAFLP C[NH+]1CCC=C(c2nsnc2OCCCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471086 562965496 /nfs/dbraw/zinc/96/54/96/562965496.db2.gz BVWNSRHZVHDVLM-UHFFFAOYSA-N 2 2 476.672 3.846 1 0 JHAFLP C[NH+]1CCC=C(c2nsnc2OCCCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471086 562965497 /nfs/dbraw/zinc/96/54/97/562965497.db2.gz BVWNSRHZVHDVLM-UHFFFAOYSA-N 2 2 476.672 3.846 1 0 JHAFLP C[NH+]1CCC(OC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028008972 563054729 /nfs/dbraw/zinc/05/47/29/563054729.db2.gz YKLGCNHFUOYZQD-DEOSSOPVSA-N 2 2 455.002 3.771 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)[C@H](C)S5)CC3)c2c1 ZINC000034250185 563112800 /nfs/dbraw/zinc/11/28/00/563112800.db2.gz FWFZRZFZWHSMNO-GKVSMKOHSA-N 2 2 492.645 3.964 1 0 JHAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NC(=O)C[C@@H](c1nccn1Cc1ccccc1)c1ccc(F)c(F)c1 ZINC000040894075 563153609 /nfs/dbraw/zinc/15/36/09/563153609.db2.gz HDDMVAQKQDEVQJ-OAQYLSRUSA-N 2 2 491.546 3.728 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4nc5c(cc(F)cc5F)[nH]4)CC3)c2c1 ZINC000045167287 563172976 /nfs/dbraw/zinc/17/29/76/563172976.db2.gz AHLKBDBRAFXZRV-QHCPKHFHSA-N 2 2 467.520 3.686 1 0 JHAFLP Clc1ccc(CNc2nc(Nc3ccc4c(c3)OCO4)nc(NCCc3c[nH]c[nH+]3)[nH+]2)cc1 ZINC000045193623 563176834 /nfs/dbraw/zinc/17/68/34/563176834.db2.gz LCXNLWURVAZQLV-UHFFFAOYSA-N 2 2 464.917 3.987 1 0 JHAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3OC)o2)c1 ZINC000049031269 563197836 /nfs/dbraw/zinc/19/78/36/563197836.db2.gz QHEKRNWHNKSCBY-UHFFFAOYSA-N 2 2 472.471 3.926 1 0 JHAFLP CC[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCC[NH+](C)C ZINC000058568675 563207474 /nfs/dbraw/zinc/20/74/74/563207474.db2.gz ZNDQOACBIHODQO-HSZRJFAPSA-N 2 2 451.546 3.542 1 0 JHAFLP CC[N@H+]1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCC[NH+](C)C ZINC000058568675 563207475 /nfs/dbraw/zinc/20/74/75/563207475.db2.gz ZNDQOACBIHODQO-HSZRJFAPSA-N 2 2 451.546 3.542 1 0 JHAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccccc5OCC(C)(C)C)CC4)c(=O)c32)C1 ZINC000028529907 563068561 /nfs/dbraw/zinc/06/85/61/563068561.db2.gz RWUZHFAQAJYRLS-UHFFFAOYSA-N 2 2 495.693 3.693 1 0 JHAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccccc5OCC(C)(C)C)CC4)c(=O)c32)C1 ZINC000028529907 563068562 /nfs/dbraw/zinc/06/85/62/563068562.db2.gz RWUZHFAQAJYRLS-UHFFFAOYSA-N 2 2 495.693 3.693 1 0 JHAFLP CC(C)Oc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040936738 563158136 /nfs/dbraw/zinc/15/81/36/563158136.db2.gz PYSOYVQMDHQLGQ-UHFFFAOYSA-N 2 2 455.509 3.895 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC(CO)([NH2+]Cc4cc5ccccc5o4)CC3)c2c1 ZINC000045301634 563185884 /nfs/dbraw/zinc/18/58/84/563185884.db2.gz NPDMYXAKTISKRX-VWLOTQADSA-N 2 2 461.562 3.640 1 0 JHAFLP CCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C[NH2+]CC[NH2+]C)c1 ZINC000049111997 563202352 /nfs/dbraw/zinc/20/23/52/563202352.db2.gz ZQGAVMQZGYDXTI-UHFFFAOYSA-N 2 2 475.515 3.529 1 0 JHAFLP C[NH+]1CCN([C@H](CN2CC[NH+](C[C@@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928097 563018127 /nfs/dbraw/zinc/01/81/27/563018127.db2.gz RKRDSFKNCKUCBZ-RPLLCQBOSA-N 2 2 481.084 3.691 1 0 JHAFLP C[N@@H+]1CCC[C@@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028256139 563059183 /nfs/dbraw/zinc/05/91/83/563059183.db2.gz FUSDORYVCFKZKX-AREMUKBSSA-N 3 2 450.671 3.675 1 0 JHAFLP C[N@H+]1CCC[C@@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028256139 563059185 /nfs/dbraw/zinc/05/91/85/563059185.db2.gz FUSDORYVCFKZKX-AREMUKBSSA-N 3 2 450.671 3.675 1 0 JHAFLP O=C1CSc2ccc(C[NH2+]C3CC[NH+](CCc4c(F)cnc5ccc(F)cc54)CC3)nc2N1 ZINC000038665622 563135331 /nfs/dbraw/zinc/13/53/31/563135331.db2.gz QUDZFZSROGIBEC-UHFFFAOYSA-N 2 2 469.561 3.749 1 0 JHAFLP CCC[N@H+](CCN1CCN(c2[nH+]ccc3ccccc32)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000045283305 563183343 /nfs/dbraw/zinc/18/33/43/563183343.db2.gz SNMHDHJEXUFVCO-FQEVSTJZSA-N 2 2 450.656 3.665 1 0 JHAFLP CCC[N@@H+](CCN1CCN(c2[nH+]ccc3ccccc32)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000045283305 563183344 /nfs/dbraw/zinc/18/33/44/563183344.db2.gz SNMHDHJEXUFVCO-FQEVSTJZSA-N 2 2 450.656 3.665 1 0 JHAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5ccccc5c4)C3)c2n1 ZINC000045321753 563188249 /nfs/dbraw/zinc/18/82/49/563188249.db2.gz MYBRROHDXGDZMF-SQJMNOBHSA-N 2 2 460.553 3.556 1 0 JHAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5ccccc5c4)C3)c2n1 ZINC000045321753 563188250 /nfs/dbraw/zinc/18/82/50/563188250.db2.gz MYBRROHDXGDZMF-SQJMNOBHSA-N 2 2 460.553 3.556 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCOc4c(C)cccc4F)CC3)c2c1 ZINC000045323955 563188988 /nfs/dbraw/zinc/18/89/88/563188988.db2.gz XVVKYLLNOLNRGJ-VWLOTQADSA-N 2 2 453.558 3.857 1 0 JHAFLP CCc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C[NH2+]CC[NH2+]C)c1 ZINC000049054720 563200460 /nfs/dbraw/zinc/20/04/60/563200460.db2.gz SPSXISCCCWERLI-UHFFFAOYSA-N 2 2 459.516 3.693 1 0 JHAFLP Cc1cccc(Cl)c1Nc1nc2cc(N(C)CC[NH+]3CCOCC3)ncc2n2c[nH+]cc12 ZINC000013582060 562975900 /nfs/dbraw/zinc/97/59/00/562975900.db2.gz RYSKUDFPONSDGE-UHFFFAOYSA-N 2 2 451.962 3.751 1 0 JHAFLP O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N1C[C@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccc1 ZINC000026834887 563036529 /nfs/dbraw/zinc/03/65/29/563036529.db2.gz DZHBVHZXCWRTLK-AZGAKELHSA-N 2 2 471.605 3.926 1 0 JHAFLP O=C1N[C@H](Cc2c[nH]c[nH+]2)C(=O)N1C[C@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccc1 ZINC000026834887 563036530 /nfs/dbraw/zinc/03/65/30/563036530.db2.gz DZHBVHZXCWRTLK-AZGAKELHSA-N 2 2 471.605 3.926 1 0 JHAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)NCCS5)C4)c2n1 ZINC000028817437 563079768 /nfs/dbraw/zinc/07/97/68/563079768.db2.gz WFOYAANQGHZATP-SFHVURJKSA-N 2 2 458.591 3.989 1 0 JHAFLP COc1cc2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)nc(N3CCC[N@H+](C)CC3)c2cc1OC ZINC000036382573 563128109 /nfs/dbraw/zinc/12/81/09/563128109.db2.gz YGPXEXQXJDIBDA-UHFFFAOYSA-N 3 2 490.652 3.865 1 0 JHAFLP COc1cc2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)nc(N3CCC[N@@H+](C)CC3)c2cc1OC ZINC000036382573 563128111 /nfs/dbraw/zinc/12/81/11/563128111.db2.gz YGPXEXQXJDIBDA-UHFFFAOYSA-N 3 2 490.652 3.865 1 0 JHAFLP CCn1cc(C[NH+]2CCN(c3cccc4[nH+]c(-c5ccc(C(C)(C)C)cc5)[nH]c43)CC2)c(=O)[nH]c1=O ZINC000040865965 563151142 /nfs/dbraw/zinc/15/11/42/563151142.db2.gz YJBAGQATRBRFBC-UHFFFAOYSA-N 2 2 486.620 3.720 1 0 JHAFLP COc1ccc2ncc(F)c([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)c2c1 ZINC000045229034 563180685 /nfs/dbraw/zinc/18/06/85/563180685.db2.gz DVFDSQVDMGRACC-NRFANRHFSA-N 2 2 470.570 3.507 1 0 JHAFLP CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1cc[nH+]c1 ZINC000058506426 563206724 /nfs/dbraw/zinc/20/67/24/563206724.db2.gz YTYBDUVKLIFXAG-UHFFFAOYSA-N 2 2 463.582 3.768 1 0 JHAFLP CC(C)([NH3+])C[NH2+][C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000026825478 563035894 /nfs/dbraw/zinc/03/58/94/563035894.db2.gz DPOBKTPNTADMMP-DEOSSOPVSA-N 2 2 481.604 3.709 1 0 JHAFLP C[N@@H+]1CCC[C@H](OC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027987791 563053814 /nfs/dbraw/zinc/05/38/14/563053814.db2.gz FKAFLSFFJLHFQK-XUZZJYLKSA-N 2 2 455.002 3.771 1 0 JHAFLP C[N@H+]1CCC[C@H](OC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027987791 563053815 /nfs/dbraw/zinc/05/38/15/563053815.db2.gz FKAFLSFFJLHFQK-XUZZJYLKSA-N 2 2 455.002 3.771 1 0 JHAFLP O=C(OCC[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCOCC1 ZINC000029569069 563107671 /nfs/dbraw/zinc/10/76/71/563107671.db2.gz XUHUVIQOLLIKDH-UHFFFAOYSA-N 2 2 481.572 3.569 1 0 JHAFLP COc1cc(F)c2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045193324 563176665 /nfs/dbraw/zinc/17/66/65/563176665.db2.gz KNVNPHYNKYIWDZ-QFIPXVFZSA-N 2 2 467.520 3.686 1 0 JHAFLP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc4nsnc4c2)CCO3)CC1 ZINC000011912745 562957971 /nfs/dbraw/zinc/95/79/71/562957971.db2.gz DWMNCKLTZFFLFD-UHFFFAOYSA-N 2 2 487.629 3.965 1 0 JHAFLP OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc4nsnc4c2)CCO3)CC1 ZINC000011912745 562957972 /nfs/dbraw/zinc/95/79/72/562957972.db2.gz DWMNCKLTZFFLFD-UHFFFAOYSA-N 2 2 487.629 3.965 1 0 JHAFLP COc1cc2[nH+]c(N(C)CCCCCCN(C)C(=O)c3ccc(C[NH+](C)C)o3)nc(N)c2cc1OC ZINC000013782110 562992300 /nfs/dbraw/zinc/99/23/00/562992300.db2.gz JKIFRDSLFUNBDL-UHFFFAOYSA-N 2 2 498.628 3.653 1 0 JHAFLP COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5ccccc5c[nH+]4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950336 563086986 /nfs/dbraw/zinc/08/69/86/563086986.db2.gz BTROGWFQFNBJSW-DGWZTRNLSA-N 2 2 470.617 3.627 1 0 JHAFLP COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5ccccc5c[nH+]4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950336 563086988 /nfs/dbraw/zinc/08/69/88/563086988.db2.gz BTROGWFQFNBJSW-DGWZTRNLSA-N 2 2 470.617 3.627 1 0 JHAFLP C[C@@H]1CN(Cc2ccn(-c3ccc[nH+]c3N3CCC(Nc4ccc(F)cc4)CC3)n2)C[C@H](C)[NH2+]1 ZINC000035308521 563119893 /nfs/dbraw/zinc/11/98/93/563119893.db2.gz ZXDWWMPOFRIRIO-BGYRXZFFSA-N 2 2 463.605 3.670 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000053064440 563205043 /nfs/dbraw/zinc/20/50/43/563205043.db2.gz JBXWVEMLTDXSCR-DEOSSOPVSA-N 2 2 478.618 3.575 1 0 JHAFLP CCN(CC)C(=O)c1cccc(COc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2Cl)c1 ZINC000016955317 563013215 /nfs/dbraw/zinc/01/32/15/563013215.db2.gz ZDGFTSZUXWRERT-UHFFFAOYSA-N 2 2 456.978 3.587 1 0 JHAFLP C[C@H](C[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928032 563018071 /nfs/dbraw/zinc/01/80/71/563018071.db2.gz ZRDZWAODNISQMA-QFQXNSOFSA-N 2 2 487.063 3.904 1 0 JHAFLP CC(C)([NH3+])C[NH2+][C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000026825473 563035923 /nfs/dbraw/zinc/03/59/23/563035923.db2.gz DPOBKTPNTADMMP-XMMPIXPASA-N 2 2 481.604 3.709 1 0 JHAFLP COc1ccc2ncc(F)c([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NCCS5)CC3)c2n1 ZINC000045202428 563178721 /nfs/dbraw/zinc/17/87/21/563178721.db2.gz FYQPOCUJPDCEOO-NRFANRHFSA-N 2 2 483.613 3.583 1 0 JHAFLP CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000045371646 563193746 /nfs/dbraw/zinc/19/37/46/563193746.db2.gz QEYNQFZZJKWTMZ-GOSISDBHSA-N 2 2 451.546 3.769 1 0 JHAFLP C[NH2+]CC[NH2+][C@@H](C)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049053422 563200268 /nfs/dbraw/zinc/20/02/68/563200268.db2.gz XEIFZBWMFYSKNU-INIZCTEOSA-N 2 2 475.515 3.700 1 0 JHAFLP Clc1cnc2ccc3c(c2c1CC[NH+]1CCC([NH2+]Cc2cc4c(cn2)OCCO4)CC1)OCCO3 ZINC000052565634 563204789 /nfs/dbraw/zinc/20/47/89/563204789.db2.gz VUKUJMNZZWMYJN-UHFFFAOYSA-N 2 2 496.995 3.622 1 0 JHAFLP O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(C[NH+]3CCN(c4cccc5ccccc54)CC3)nc21 ZINC000013539244 562973032 /nfs/dbraw/zinc/97/30/32/562973032.db2.gz JWBXTIIPMUTQEG-AREMUKBSSA-N 2 2 494.643 3.862 1 0 JHAFLP OC[C@H]([NH2+]C1CC[NH+](C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000013780273 562991833 /nfs/dbraw/zinc/99/18/33/562991833.db2.gz VPZGVIBJHBLZSH-RLWLMLJZSA-N 2 2 480.563 3.556 1 0 JHAFLP [NH3+][C@H](Cc1cc2ccccc2s1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000026172611 563023443 /nfs/dbraw/zinc/02/34/43/563023443.db2.gz DRCFWAFIBAFOCV-RUZDIDTESA-N 2 2 491.657 3.977 1 0 JHAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc(O)cc1 ZINC000027634225 563047698 /nfs/dbraw/zinc/04/76/98/563047698.db2.gz NJFUEWUFHAAZGG-UHFFFAOYSA-N 2 2 482.028 3.834 1 0 JHAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc(O)cc1 ZINC000027634225 563047699 /nfs/dbraw/zinc/04/76/99/563047699.db2.gz NJFUEWUFHAAZGG-UHFFFAOYSA-N 2 2 482.028 3.834 1 0 JHAFLP C[N@H+]1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893163 563085434 /nfs/dbraw/zinc/08/54/34/563085434.db2.gz QRFMINZAYREUQJ-VWLOTQADSA-N 2 2 460.615 3.870 1 0 JHAFLP C[N@@H+]1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893163 563085436 /nfs/dbraw/zinc/08/54/36/563085436.db2.gz QRFMINZAYREUQJ-VWLOTQADSA-N 2 2 460.615 3.870 1 0 JHAFLP COc1ccc2ncc(Cl)c(CC[N@@H+]3CC[C@@H](C[NH2+]Cc4cc5c(cn4)OCS5)C3)c2n1 ZINC000035902988 563121166 /nfs/dbraw/zinc/12/11/66/563121166.db2.gz KTGJIGWOHDWEMR-HNNXBMFYSA-N 2 2 472.014 3.783 1 0 JHAFLP COc1ccc2ncc(Cl)c(CC[N@H+]3CC[C@@H](C[NH2+]Cc4cc5c(cn4)OCS5)C3)c2n1 ZINC000035902988 563121167 /nfs/dbraw/zinc/12/11/67/563121167.db2.gz KTGJIGWOHDWEMR-HNNXBMFYSA-N 2 2 472.014 3.783 1 0 JHAFLP [NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000040976759 563162295 /nfs/dbraw/zinc/16/22/95/563162295.db2.gz XUPAFAYCDTZDFV-QHCPKHFHSA-N 2 2 452.558 3.892 1 0 JHAFLP Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC[NH+]5CCOCC5)c4)c3)cc12 ZINC000014961781 563008471 /nfs/dbraw/zinc/00/84/71/563008471.db2.gz WMHUNWSSFWGGDP-DEOSSOPVSA-N 2 2 487.604 3.593 1 0 JHAFLP Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CC[NH+](C)C)CC3)nc2n2c[nH+]cc12 ZINC000022932188 563018437 /nfs/dbraw/zinc/01/84/37/563018437.db2.gz UAMLCFDVHYRSIQ-UHFFFAOYSA-N 2 2 465.005 3.667 1 0 JHAFLP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH+]1C ZINC000026839144 563036709 /nfs/dbraw/zinc/03/67/09/563036709.db2.gz OHIFKDNMHSXJFA-XAOJMSMDSA-N 2 2 479.665 3.895 1 0 JHAFLP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH+]1C ZINC000026839144 563036711 /nfs/dbraw/zinc/03/67/11/563036711.db2.gz OHIFKDNMHSXJFA-XAOJMSMDSA-N 2 2 479.665 3.895 1 0 JHAFLP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[N@@H+]1C ZINC000026839144 563036713 /nfs/dbraw/zinc/03/67/13/563036713.db2.gz OHIFKDNMHSXJFA-XAOJMSMDSA-N 2 2 479.665 3.895 1 0 JHAFLP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[N@H+]1C ZINC000026839144 563036715 /nfs/dbraw/zinc/03/67/15/563036715.db2.gz OHIFKDNMHSXJFA-XAOJMSMDSA-N 2 2 479.665 3.895 1 0 JHAFLP C[NH+]1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028001256 563054321 /nfs/dbraw/zinc/05/43/21/563054321.db2.gz FOIATOGDCIIDMZ-AREMUKBSSA-N 2 2 453.030 3.799 1 0 JHAFLP CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[N@@H+]1C ZINC000029038646 563090821 /nfs/dbraw/zinc/09/08/21/563090821.db2.gz WMZQFLOCOUHOFA-SFGWALBWSA-N 2 2 461.635 3.594 1 0 JHAFLP CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[N@H+]1C ZINC000029038646 563090822 /nfs/dbraw/zinc/09/08/22/563090822.db2.gz WMZQFLOCOUHOFA-SFGWALBWSA-N 2 2 461.635 3.594 1 0 JHAFLP CC[N@@H+]1Cc2ccc(OC)cc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCC[NH+](C)C ZINC000058574718 563207539 /nfs/dbraw/zinc/20/75/39/563207539.db2.gz BDECBFLDUBSENR-XMMPIXPASA-N 2 2 481.572 3.550 1 0 JHAFLP CC[N@H+]1Cc2ccc(OC)cc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCC[NH+](C)C ZINC000058574718 563207540 /nfs/dbraw/zinc/20/75/40/563207540.db2.gz BDECBFLDUBSENR-XMMPIXPASA-N 2 2 481.572 3.550 1 0 JHAFLP C[NH+]1CCN([C@@H](CN2CC[NH+](C[C@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 ZINC000022928101 563018082 /nfs/dbraw/zinc/01/80/82/563018082.db2.gz RKRDSFKNCKUCBZ-SQHAQQRYSA-N 2 2 481.084 3.691 1 0 JHAFLP COCC[N@H+](C)CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC ZINC000040919096 563156540 /nfs/dbraw/zinc/15/65/40/563156540.db2.gz OZAUAYUJPFGACV-UHFFFAOYSA-N 2 2 476.936 3.835 1 0 JHAFLP COCC[N@@H+](C)CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC ZINC000040919096 563156541 /nfs/dbraw/zinc/15/65/41/563156541.db2.gz OZAUAYUJPFGACV-UHFFFAOYSA-N 2 2 476.936 3.835 1 0 JHAFLP COc1cc(F)c2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cc4F)OCCO5)CC3)c2c1 ZINC000045192591 563176376 /nfs/dbraw/zinc/17/63/76/563176376.db2.gz KRLYMRVMMYXEOH-QHCPKHFHSA-N 2 2 485.531 3.580 1 0 JHAFLP [NH3+][C@@H](Cc1ccccc1)C(=O)N1CCn2c([nH+]c(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045302120 563186180 /nfs/dbraw/zinc/18/61/80/563186180.db2.gz LGYKKWYHANSBMK-QFIPXVFZSA-N 2 2 481.556 3.935 1 0 JHAFLP C[NH2+]CC[NH2+][C@H](C)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049053425 563200242 /nfs/dbraw/zinc/20/02/42/563200242.db2.gz XEIFZBWMFYSKNU-MRXNPFEDSA-N 2 2 475.515 3.700 1 0 JHAFLP COc1cc2nc3c(c(C[NH2+]CCCn4cc[nH+]c4)c2cc1OC)Cn1c-3cc2ccccc2c1=O ZINC000058582611 563207858 /nfs/dbraw/zinc/20/78/58/563207858.db2.gz QUMDFVXYKZQQJI-UHFFFAOYSA-N 2 2 481.556 3.972 1 0 JHAFLP C[N@@H+]1CCC[C@@H](OC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027987786 563053809 /nfs/dbraw/zinc/05/38/09/563053809.db2.gz FKAFLSFFJLHFQK-ZJSXRUAMSA-N 2 2 455.002 3.771 1 0 JHAFLP C[N@H+]1CCC[C@@H](OC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027987786 563053810 /nfs/dbraw/zinc/05/38/10/563053810.db2.gz FKAFLSFFJLHFQK-ZJSXRUAMSA-N 2 2 455.002 3.771 1 0 JHAFLP c1csc(CN(CCC[NH2+]Cc2ccc3c(c2)OCO3)c2nc(-n3cc[nH+]c3)ns2)c1 ZINC000035820910 563120479 /nfs/dbraw/zinc/12/04/79/563120479.db2.gz JAIWNMLCXXFOHQ-UHFFFAOYSA-N 2 2 454.581 3.701 1 0 JHAFLP CC[NH+](CC)CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH+]c(C)n4C(C)C)n3)cc2)CC1 ZINC000040406788 563140201 /nfs/dbraw/zinc/14/02/01/563140201.db2.gz CORQVLMRMXMKCJ-UHFFFAOYSA-N 2 2 490.656 3.963 1 0 JHAFLP O=C(NCCCC[NH+]1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000040863296 563150479 /nfs/dbraw/zinc/15/04/79/563150479.db2.gz FVTIZFQEARZLMQ-UHFFFAOYSA-N 2 2 465.573 3.553 1 0 in-vitro JHAFLP COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NC(=O)C[NH+]4CCCCC4)nc3)c2cc1OC ZINC000040863188 563150535 /nfs/dbraw/zinc/15/05/35/563150535.db2.gz FZVITEHDEHGFBR-UHFFFAOYSA-N 2 2 465.510 3.573 1 0 JHAFLP CCc1cc(C[NH2+]C2CC[NH+](CCc3c(F)cnc4ccc(OC)nc43)CC2)cc2c1OCCO2 ZINC000045167696 563173367 /nfs/dbraw/zinc/17/33/67/563173367.db2.gz NWCPFQMLYVIKLC-UHFFFAOYSA-N 2 2 480.584 3.908 1 0 JHAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CCOc4ccc(F)cc4F)CC3)c2c1 ZINC000045193833 563176759 /nfs/dbraw/zinc/17/67/59/563176759.db2.gz VQKWAVKNQWGKHZ-DEOSSOPVSA-N 2 2 457.521 3.688 1 0 JHAFLP