smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=O)NCCC[NH+]3CCCCC3)c2)C1C(=O)OC ZINC000027215932 563042252 /nfs/dbraw/zinc/04/22/52/563042252.db2.gz JROZUFVJQIFNMK-BUANBSPESA-N 2 0 484.597 4.105 1 0 JIAFRP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2C)C1C(=O)OCC ZINC000027712742 563049943 /nfs/dbraw/zinc/04/99/43/563049943.db2.gz MTCHVIIETFBVJP-PUWBYXRESA-N 2 0 488.625 4.324 1 0 JIAFRP O=C([C@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000040375425 563137107 /nfs/dbraw/zinc/13/71/07/563137107.db2.gz WTBHVOQNZMKVDC-NSOVKSMOSA-N 2 0 494.724 4.136 1 0 JIAFRP COc1ccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)cc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045209868 563179213 /nfs/dbraw/zinc/17/92/13/563179213.db2.gz AIJHTRBKEVQBJU-UHFFFAOYSA-N 2 0 497.636 4.165 1 0 JIAFRP Cn1nc(-c2cccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045210119 563179223 /nfs/dbraw/zinc/17/92/23/563179223.db2.gz XBPSQTPLLIVDEH-AREMUKBSSA-N 2 0 497.647 4.411 1 0 JIAFRP C[NH2+]Cc1c(NC(=O)OC[C@@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)c(C)nn1C ZINC000045371225 563193775 /nfs/dbraw/zinc/19/37/75/563193775.db2.gz MGOLGCRWUARCLB-HXUWFJFHSA-N 2 0 492.605 4.315 1 0 JIAFRP CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[N@H+](C)C5)C[C@@H]4[NH2+]3)C[C@H](C)C[C@H]21 ZINC000095910575 560058581 /nfs/dbraw/zinc/05/85/81/560058581.db2.gz RUKJFUNEPHWKAK-PEYQAROJSA-N 2 0 485.757 4.288 1 0 biogenic,in-vitro JIAFRP C[NH+](C)C[C@H]1CCC[N@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000013975056 563004820 /nfs/dbraw/zinc/00/48/20/563004820.db2.gz VXURXFPUZVZOQH-HSZRJFAPSA-N 2 0 469.633 4.494 1 0 JIAFRP CC(C)[C@@H]1[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]2C(=O)N1Cc1ccc(Cl)cc1 ZINC000016051885 563012956 /nfs/dbraw/zinc/01/29/56/563012956.db2.gz LVAIBFBNGXNDPW-NLPWIYRPSA-N 2 0 451.014 4.443 1 0 in-vitro JIAFRP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)cc2C)C1C(=O)OCC ZINC000027712737 563049932 /nfs/dbraw/zinc/04/99/32/563049932.db2.gz MTCHVIIETFBVJP-OZMOBVEGSA-N 2 0 488.625 4.324 1 0 JIAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646096 563073343 /nfs/dbraw/zinc/07/33/43/563073343.db2.gz RZPRCUSCBHXFID-GDLZYMKVSA-N 2 0 460.641 4.128 1 0 JIAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(N)cc2)CC1 ZINC000028646246 563073362 /nfs/dbraw/zinc/07/33/62/563073362.db2.gz RKFYMGYINDCBFS-HKBQPEDESA-N 2 0 485.720 4.351 1 0 JIAFRP C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC7=CC=C[NH2+][C@H]7C=C6)ccc54)nc32)CC1 ZINC000040410935 563140691 /nfs/dbraw/zinc/14/06/91/563140691.db2.gz UPNHQTMDJHFYBK-QFIPXVFZSA-N 2 0 461.573 4.223 1 0 JIAFRP COc1ccc(-c2ccc(C[NH2+]Cc3ccccc3)cc2)cc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045202702 563178956 /nfs/dbraw/zinc/17/89/56/563178956.db2.gz HYDCZCQYQAGZHS-UHFFFAOYSA-N 2 0 479.646 4.026 1 0 JIAFRP Cc1cc(NC2CC[NH+](Cc3ccccc3)CC2)nc(N2CCCN(C(=O)OC(C)(C)C)CC2)[nH+]1 ZINC000045339652 563191158 /nfs/dbraw/zinc/19/11/58/563191158.db2.gz ZWIYCAAYODDEHX-UHFFFAOYSA-N 2 0 480.657 4.309 1 0 JIAFRP COc1cccc(N2CC[NH+](CCCCCC[NH+]3CCN(c4cccc(OC)c4)CC3)CC2)c1 ZINC000035833901 563120636 /nfs/dbraw/zinc/12/06/36/563120636.db2.gz IMWNCWRNMUKPGO-UHFFFAOYSA-N 2 0 466.670 4.208 1 0 in-vivo JIAFRP Cc1cc(C[NH+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@@H]1CC[N@@H+](C)C1 ZINC000040933987 563157083 /nfs/dbraw/zinc/15/70/83/563157083.db2.gz XZXBMHKXPUBQEP-VQTJNVASSA-N 2 0 462.421 4.389 1 0 JIAFRP COc1ccc(C[NH2+]CCc2cccs2)cc1-c1cccc(S(=O)(=O)NCC[NH+]2CCCC2)c1 ZINC000045334706 563189674 /nfs/dbraw/zinc/18/96/74/563189674.db2.gz MEKHEVUNSGLBJC-UHFFFAOYSA-N 2 0 499.702 4.130 1 0 JIAFRP [NH3+]CCCC[NH2+]CCCC[NH2+]CCCCNC(=O)N1c2ccccc2CCc2ccccc21 ZINC000028705562 563075408 /nfs/dbraw/zinc/07/54/08/563075408.db2.gz DZQCNHVTWLSMFE-UHFFFAOYSA-N 3 0 451.659 4.111 1 0 JIAFRP Cc1ccc(N2CCN(C(=O)[C@H]3[NH2+]CC[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029041026 563091548 /nfs/dbraw/zinc/09/15/48/563091548.db2.gz FDXHVYYDOIJMAG-TUSQITKMSA-N 2 0 455.046 4.099 1 0 JIAFRP COc1ccc(C[NH2+]CCc2cccs2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)cc1 ZINC000045168322 563173707 /nfs/dbraw/zinc/17/37/07/563173707.db2.gz VKXZVBNIORKBPY-UHFFFAOYSA-N 2 0 499.702 4.130 1 0 JIAFRP COc1ccc(C[NH2+]Cc2ccccc2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)cc1 ZINC000045226677 563179797 /nfs/dbraw/zinc/17/97/97/563179797.db2.gz NVHGJFMYLLFXHI-UHFFFAOYSA-N 2 0 479.646 4.026 1 0 JIAFRP C[NH+]1CCC(COc2ccc(C[NH+]3CCC(NC(=O)c4cccc(Cl)c4)CC3)cc2)CC1 ZINC000045334974 563189747 /nfs/dbraw/zinc/18/97/47/563189747.db2.gz CZTDAYOWLQTIIV-UHFFFAOYSA-N 2 0 456.030 4.455 1 0 JIAFRP CC[NH+]1CCN(CC[N@@H+]2CCC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592749 563208259 /nfs/dbraw/zinc/20/82/59/563208259.db2.gz QAUIZIAWRXRZHE-FSOBKABBSA-N 3 0 460.710 4.360 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCC(C[NH2+][C@H]2CCCc3ccccc3C2)CC1)c1cccc2ccccc21 ZINC000013439455 562962829 /nfs/dbraw/zinc/96/28/29/562962829.db2.gz KHBMCOXJYSUWKL-MHZLTWQESA-N 2 0 491.701 4.367 1 0 JIAFRP CC(=O)Nc1ccc(C[N@H+](C)CC2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802587 562994536 /nfs/dbraw/zinc/99/45/36/562994536.db2.gz USDXNKHVSWSQKH-UHFFFAOYSA-N 2 0 499.663 4.484 1 0 JIAFRP CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1 ZINC000013837694 563001609 /nfs/dbraw/zinc/00/16/09/563001609.db2.gz MWFDXNKLQQGWGN-UHFFFAOYSA-N 2 0 452.646 4.275 1 0 JIAFRP [NH3+][C@@H](C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)c1ccc(Cl)cc1 ZINC000028456118 563064065 /nfs/dbraw/zinc/06/40/65/563064065.db2.gz XBNQSGNMSNMDCQ-XMMPIXPASA-N 2 0 469.054 4.082 1 0 JIAFRP C[NH+](C)CCCNc1cc(-c2cccc(C[NH2+]CCCN3CCOCC3)c2)[nH+]c2ccccc12 ZINC000028641820 563072634 /nfs/dbraw/zinc/07/26/34/563072634.db2.gz WIWQYESWDNUPHZ-UHFFFAOYSA-N 3 0 461.654 4.077 1 0 JIAFRP COc1ccc2[nH+]ccc(N3CCC(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000006716188 562938085 /nfs/dbraw/zinc/93/80/85/562938085.db2.gz KYBASDYBIIUWKS-UHFFFAOYSA-N 2 0 463.607 4.079 1 0 JIAFRP CC(=O)Nc1ccc(CC[N@@H+](C)C2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802488 562994441 /nfs/dbraw/zinc/99/44/41/562994441.db2.gz AYAPTOSOXFKYOK-UHFFFAOYSA-N 2 0 499.663 4.279 1 0 JIAFRP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2)C1C(=O)OCC ZINC000027715525 563050042 /nfs/dbraw/zinc/05/00/42/563050042.db2.gz NJYORZPIWUJWLN-MMVMNMOZSA-N 2 0 474.598 4.016 1 0 JIAFRP [NH3+][C@H](C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)c1ccc(Cl)cc1 ZINC000028456121 563064119 /nfs/dbraw/zinc/06/41/19/563064119.db2.gz XBNQSGNMSNMDCQ-DEOSSOPVSA-N 2 0 469.054 4.082 1 0 JIAFRP Cn1nc(-c2ccc(C[NH2+][C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045200994 563177925 /nfs/dbraw/zinc/17/79/25/563177925.db2.gz KMAAYVDTQGBSLZ-AREMUKBSSA-N 2 0 497.647 4.411 1 0 JIAFRP CC(=[NH2+])N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(N)=[NH2+])c3)c2)CC1 ZINC000003964183 562931162 /nfs/dbraw/zinc/93/11/62/562931162.db2.gz PHDWMIRCMOIKBY-UHFFFAOYSA-N 2 0 497.599 4.404 1 0 JIAFRP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3cccc(Br)c3)oc2C)CC1 ZINC000004101079 562932434 /nfs/dbraw/zinc/93/24/34/562932434.db2.gz XIDPKWNHTMGYLI-NRFANRHFSA-N 2 0 489.458 4.225 3 0 JIAFRP CC(=O)Nc1ccc(C[N@@H+](C)C2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802485 562994448 /nfs/dbraw/zinc/99/44/48/562994448.db2.gz LRNNTEHAIWGXNI-UHFFFAOYSA-N 2 0 485.636 4.236 1 0 JIAFRP [NH3+]CCCC[NH2+]CCCC[NH2+]CCCCNC(=O)N1c2ccccc2Sc2ccccc21 ZINC000028705572 563075447 /nfs/dbraw/zinc/07/54/47/563075447.db2.gz OYVDGPILQULPCW-UHFFFAOYSA-N 3 0 455.672 4.477 1 0 JIAFRP CCN(CC)C(=O)[C@@H]1CCC[NH+](CCCCCCCC[N@H+]2CCC[C@H](C(=O)N(CC)CC)C2)C1 ZINC000029550941 563106285 /nfs/dbraw/zinc/10/62/85/563106285.db2.gz CVTVQQRVLQIZPT-WMPKNSHKSA-N 2 0 478.766 4.488 1 0 JIAFRP O=C(N[C@H]1CC[N@H+](CCc2ccc(OC3CC[NH2+]CC3)cc2)C1)c1ccc(Cl)c(Cl)c1 ZINC000034310736 563113006 /nfs/dbraw/zinc/11/30/06/563113006.db2.gz DPNJNFFAQJQRRQ-IBGZPJMESA-N 2 0 462.421 4.171 1 0 JIAFRP C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC7=CC=C[NH2+][C@@H]7C=C6)ccc54)nc32)CC1 ZINC000040410932 563140662 /nfs/dbraw/zinc/14/06/62/563140662.db2.gz UPNHQTMDJHFYBK-JOCHJYFZSA-N 2 0 461.573 4.223 1 0 JIAFRP CC(C)[C@H]1[NH2+][C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)[NH+](C)C)[C@@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CO1 ZINC000044086806 563171691 /nfs/dbraw/zinc/17/16/91/563171691.db2.gz ASXZAZOQBMFRBF-KRNDBYGASA-N 2 0 486.741 4.476 1 0 JIAFRP C[NH+]1CCN(CCC[NH2+]Cc2cccc(-c3ccc(C[NH2+]CCc4ccccc4)cc3)c2)CC1 ZINC000045168946 563174074 /nfs/dbraw/zinc/17/40/74/563174074.db2.gz IVAUDYHJXSRXDC-UHFFFAOYSA-N 3 0 456.678 4.413 1 0 JIAFRP COc1ccc(C[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000027652411 563048696 /nfs/dbraw/zinc/04/86/96/563048696.db2.gz YFLVFXUELNRZKO-UHFFFAOYSA-N 4 0 484.729 4.493 1 0 JIAFRP COc1cccc(-c2nc3c(cccc3N3CCN(c4cc[nH+]cc4)CC3)n2C[C@@H]2CCCCC[NH2+]2)n1 ZINC000045202241 563178560 /nfs/dbraw/zinc/17/85/60/563178560.db2.gz IPHDAEWYJSCZNK-QFIPXVFZSA-N 2 0 497.647 4.361 1 0 JIAFRP CC1(C)[C@@H]2C[C@H]1[C@H](CNc1nc(NCCc3c[nH]cn3)nc(Nc3ccc4c(c3)OCO4)n1)CC2 ZINC000048308931 563196457 /nfs/dbraw/zinc/19/64/57/563196457.db2.gz HMNCXPCWIZSSHE-BXWFABGCSA-N 2 0 476.585 4.206 1 0 JIAFRP C[NH+](C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)[C@@H](OC(=O)CC[NH+]1CCC(O)CC1)C2 ZINC000059275643 563208995 /nfs/dbraw/zinc/20/89/95/563208995.db2.gz BSRAWBYCTCKUOT-JQUSUITLSA-N 2 0 476.661 4.427 1 0 JIAFRP CC(=O)Nc1ccc(C[NH2+]CC2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802584 562994515 /nfs/dbraw/zinc/99/45/15/562994515.db2.gz JXVBEWOAJQNHNH-UHFFFAOYSA-N 2 0 485.636 4.141 1 0 JIAFRP CC(C)[C@H]1[NH2+][C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CO1 ZINC000014969918 563009607 /nfs/dbraw/zinc/00/96/07/563009607.db2.gz ASXZAZOQBMFRBF-KTTGLQNWSA-N 2 0 486.741 4.476 1 0 JIAFRP CC(C)([NH3+])CC[NH2+][C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000026821460 563035680 /nfs/dbraw/zinc/03/56/80/563035680.db2.gz ZCIRRAJNNRYEDH-VWLOTQADSA-N 2 0 495.631 4.099 1 0 JIAFRP Cc1ccc(N2CCN(C(=O)[C@@H]3[NH2+]CC[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029041024 563091575 /nfs/dbraw/zinc/09/15/75/563091575.db2.gz FDXHVYYDOIJMAG-GVXSCFBNSA-N 2 0 455.046 4.099 1 0 JIAFRP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000029544774 563105855 /nfs/dbraw/zinc/10/58/55/563105855.db2.gz WTBHVOQNZMKVDC-HNRBIFIRSA-N 2 0 494.724 4.136 1 0 JIAFRP C[NH+](C)C12C[C@@H](OC(=O)CC[NH+]3CCC(O)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 ZINC000040918738 563156357 /nfs/dbraw/zinc/15/63/57/563156357.db2.gz BSRAWBYCTCKUOT-FEVPWDCHSA-N 2 0 476.661 4.427 1 0 JIAFRP Cc1cc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)ccc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045334635 563189516 /nfs/dbraw/zinc/18/95/16/563189516.db2.gz BHZBGEIIDNVLSO-UHFFFAOYSA-N 2 0 481.637 4.465 1 0 JIAFRP CCC[N@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045374148 563193987 /nfs/dbraw/zinc/19/39/87/563193987.db2.gz XNAZWCRZSGGAMO-HSZRJFAPSA-N 2 0 460.622 4.038 1 0 JIAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646129 563073346 /nfs/dbraw/zinc/07/33/46/563073346.db2.gz LEKKRGFWNRBEDN-GDLZYMKVSA-N 2 0 460.641 4.128 1 0 JIAFRP C[NH+](C)CCCC(=O)NCc1ccc(O)c(-c2cccc(-c3cc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1 ZINC000034804695 563116530 /nfs/dbraw/zinc/11/65/30/563116530.db2.gz JIVHSZRMMVAHPL-UHFFFAOYSA-N 2 0 485.588 4.155 1 0 JIAFRP CC(=O)N1CCC[C@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[N@H+](C)C5)C[C@H]4[NH2+]3)C[C@H](C)C[C@H]21 ZINC000044352062 563172186 /nfs/dbraw/zinc/17/21/86/563172186.db2.gz RUKJFUNEPHWKAK-YYROYYRNSA-N 2 0 485.757 4.288 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1cccc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)c1 ZINC000045302367 563186320 /nfs/dbraw/zinc/18/63/20/563186320.db2.gz IXQZMCBZKYMBHC-UHFFFAOYSA-N 2 0 467.610 4.157 1 0 JIAFRP COc1ccc(C[NH2+]Cc2ccccc2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)c(C)c1 ZINC000045303011 563187015 /nfs/dbraw/zinc/18/70/15/563187015.db2.gz AYEHWZRKFFNPEZ-UHFFFAOYSA-N 2 0 493.673 4.335 1 0 JIAFRP C[C@H]1C[NH+]=C(c2cccc(OCc3ccc(COc4cccc(C5=[NH+]C[C@H](C)N5)c4)cc3)c2)N1 ZINC000001864737 562923905 /nfs/dbraw/zinc/92/39/05/562923905.db2.gz JNNOMGMJCGJDSQ-PMACEKPBSA-N 2 0 454.574 4.321 1 0 JIAFRP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2C[NH2+]1 ZINC000022930272 563018085 /nfs/dbraw/zinc/01/80/85/563018085.db2.gz LJPJZWBRUZUDAA-BZPPDAAYSA-N 2 0 451.655 4.026 1 0 JIAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646126 563073350 /nfs/dbraw/zinc/07/33/50/563073350.db2.gz LEKKRGFWNRBEDN-LJAQVGFWSA-N 2 0 460.641 4.128 1 0 JIAFRP Cc1ccccc1OCCC[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C(C)C)CC2)CC1 ZINC000045196164 563177871 /nfs/dbraw/zinc/17/78/71/563177871.db2.gz SXQCFXPSVNLYLD-MUUNZHRXSA-N 2 0 482.688 4.288 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1cccc(-c2cccc(C[NH2+]Cc3ccsc3)c2)c1 ZINC000045228172 563180319 /nfs/dbraw/zinc/18/03/19/563180319.db2.gz FONFSUGMSNXZGM-UHFFFAOYSA-N 2 0 455.649 4.079 1 0 JIAFRP C[NH2+]Cc1c(NC(=O)OC[C@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)c(C)nn1C ZINC000045371219 563193785 /nfs/dbraw/zinc/19/37/85/563193785.db2.gz MGOLGCRWUARCLB-FQEVSTJZSA-N 2 0 492.605 4.315 1 0 JIAFRP Cc1nc2nc(C(=O)NC3CC[NH+](C(C)C)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058574986 563207608 /nfs/dbraw/zinc/20/76/08/563207608.db2.gz ORIQRARKZNLBOY-UHFFFAOYSA-N 2 0 475.424 4.073 1 0 JIAFRP C[C@@H]1C[NH+]=C(c2cccc(OCc3ccc(COc4cccc(C5=[NH+]C[C@H](C)N5)c4)cc3)c2)N1 ZINC000001864740 562923869 /nfs/dbraw/zinc/92/38/69/562923869.db2.gz JNNOMGMJCGJDSQ-BGYRXZFFSA-N 2 0 454.574 4.321 1 0 JIAFRP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2nc(-c3cccc(Br)c3)oc2C)CC1 ZINC000004101076 562932413 /nfs/dbraw/zinc/93/24/13/562932413.db2.gz XIDPKWNHTMGYLI-OAQYLSRUSA-N 2 0 489.458 4.225 3 0 JIAFRP CN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)CCC[NH3+])[C@H]1CCCC[C@@H]1[NH+]1CCCC1 ZINC000006010175 562936300 /nfs/dbraw/zinc/93/63/00/562936300.db2.gz BXXQJADEYXTKBC-SFTDATJTSA-N 2 0 469.457 4.079 1 0 JIAFRP O=S(=O)(Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1)c1ccc2c(Cl)cccc2c1 ZINC000026721517 563033904 /nfs/dbraw/zinc/03/39/04/563033904.db2.gz XOEZEACRWZTMQK-UHFFFAOYSA-N 2 0 452.967 4.252 1 0 JIAFRP COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818152 563080003 /nfs/dbraw/zinc/08/00/03/563080003.db2.gz NLMXEWVGDSQUMB-GDLZYMKVSA-N 3 0 472.633 4.259 1 0 JIAFRP CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028824180 563081851 /nfs/dbraw/zinc/08/18/51/563081851.db2.gz CTSJMFLSAKXODO-ZDXQCDESSA-N 2 0 473.036 4.129 1 0 JIAFRP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@@H](C(=O)N4CCCCC4)C3)cc2)C1)N1CCCCC1 ZINC000029544765 563105848 /nfs/dbraw/zinc/10/58/48/563105848.db2.gz WTBHVOQNZMKVDC-VSGBNLITSA-N 2 0 494.724 4.136 1 0 JIAFRP C[C@H](C(=O)NCCC[NH2+]CCCC[NH3+])[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000040506550 563145044 /nfs/dbraw/zinc/14/50/44/563145044.db2.gz YWDODCQRCJWECN-VHTHQRKJSA-N 2 0 473.746 4.397 1 0 JIAFRP Cc1ccccc1OCCC[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C(C)C)CC2)CC1 ZINC000045196161 563177836 /nfs/dbraw/zinc/17/78/36/563177836.db2.gz SXQCFXPSVNLYLD-NDEPHWFRSA-N 2 0 482.688 4.288 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)cc1 ZINC000045301359 563185819 /nfs/dbraw/zinc/18/58/19/563185819.db2.gz MJTNGUXXNITGRA-UHFFFAOYSA-N 2 0 455.649 4.079 1 0 JIAFRP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(CN4CC[NH2+]CC4)cc3)c2cc1Cl ZINC000022042863 563016736 /nfs/dbraw/zinc/01/67/36/563016736.db2.gz SVKXJUGDEABTDC-UHFFFAOYSA-N 2 0 458.437 4.264 1 0 JIAFRP Oc1ccc(C[NH2+]CCC[NH2+]CCCCCCCC[NH2+]CCC[NH2+]Cc2ccc(O)cc2)cc1 ZINC000027648854 563048530 /nfs/dbraw/zinc/04/85/30/563048530.db2.gz GAWMUZPJYDLDRB-UHFFFAOYSA-N 4 0 470.702 4.277 1 0 JIAFRP Cc1cc(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(OCCC[NH+](C)C)cc3)C2)ccc1Br ZINC000028472684 563065632 /nfs/dbraw/zinc/06/56/32/563065632.db2.gz KEESKYWYRHJJOM-NRFANRHFSA-N 2 0 474.443 4.092 1 0 JIAFRP [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1cccc(-c2ccc(NC(=O)Nc3nc4ccccc4s3)nc2)c1 ZINC000033504595 563110710 /nfs/dbraw/zinc/11/07/10/563110710.db2.gz TWSPGUBATYACRD-IBGZPJMESA-N 2 0 489.605 4.397 1 0 JIAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC[NH2+]CCCCCCCCCC[NH3+] ZINC000035033589 563118338 /nfs/dbraw/zinc/11/83/38/563118338.db2.gz GEUDZGLBYPOUTN-SANMLTNESA-N 2 0 490.733 4.175 1 0 JIAFRP COc1ccc(C[NH2+]Cc2ccsc2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)c(C)c1 ZINC000045187487 563174403 /nfs/dbraw/zinc/17/44/03/563174403.db2.gz FUMNBTUIDFSBKM-UHFFFAOYSA-N 2 0 499.702 4.396 1 0 JIAFRP CN1CCCC[C@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028257474 563059187 /nfs/dbraw/zinc/05/91/87/563059187.db2.gz HYQRTEXAJMFRIG-MHZLTWQESA-N 2 0 464.698 4.065 1 0 JIAFRP Cc1cc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)ccc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045168158 563173549 /nfs/dbraw/zinc/17/35/49/563173549.db2.gz HNXDKZVOJJLRJU-UHFFFAOYSA-N 2 0 481.637 4.465 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)cc1 ZINC000045193620 563176765 /nfs/dbraw/zinc/17/67/65/563176765.db2.gz BQHARTQPDBWKOY-UHFFFAOYSA-N 2 0 467.610 4.157 1 0 JIAFRP CCC[N@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045374152 563194001 /nfs/dbraw/zinc/19/40/01/563194001.db2.gz XNAZWCRZSGGAMO-QHCPKHFHSA-N 2 0 460.622 4.038 1 0 JIAFRP CC(C)([NH3+])CC[NH2+][C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000026821456 563035615 /nfs/dbraw/zinc/03/56/15/563035615.db2.gz ZCIRRAJNNRYEDH-RUZDIDTESA-N 2 0 495.631 4.099 1 0 JIAFRP Cc1ccc(N2CCN(C(=O)[C@H]3[NH2+]CC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029041022 563091592 /nfs/dbraw/zinc/09/15/92/563091592.db2.gz FDXHVYYDOIJMAG-ZODMCCGTSA-N 2 0 455.046 4.099 1 0 JIAFRP [NH2+]=C(NCc1ccc(Cl)c(Cl)c1)NC(=[NH2+])Nc1ccc(I)cc1 ZINC000029416687 563103753 /nfs/dbraw/zinc/10/37/53/563103753.db2.gz ILDZSRIQZFCVND-UHFFFAOYSA-N 2 0 462.122 4.259 1 0 JIAFRP CCOC(=O)c1cc(NC/C=C/c2cccc(C(N)=[NH2+])c2)ccc1OC1CCN(C(C)=[NH2+])CC1 ZINC000013441112 562963263 /nfs/dbraw/zinc/96/32/63/562963263.db2.gz PZVTYTRORJEOPM-WJFIXVFMSA-N 2 0 463.582 4.113 1 0 JIAFRP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)cc2)C1C(=O)OCC ZINC000027715520 563050001 /nfs/dbraw/zinc/05/00/01/563050001.db2.gz NJYORZPIWUJWLN-FDOVGEGWSA-N 2 0 474.598 4.016 1 0 JIAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646093 563073388 /nfs/dbraw/zinc/07/33/88/563073388.db2.gz RZPRCUSCBHXFID-LJAQVGFWSA-N 2 0 460.641 4.128 1 0 JIAFRP C[N@@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168801 563173939 /nfs/dbraw/zinc/17/39/39/563173939.db2.gz YTFHBFKCVFDSSX-LEWJYISDSA-N 2 0 465.544 4.205 1 0 JIAFRP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc4c(c3)c3ccccc3n4CC)C[C@H]2C(=O)NCC)CC1 ZINC000059790642 563209248 /nfs/dbraw/zinc/20/92/48/563209248.db2.gz LVNKLODVAUUNBK-IADCTJSHSA-N 2 0 489.708 4.357 1 0 JIAFRP C[NH+](C)C[C@@H]1CCC[N@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000003819303 562929156 /nfs/dbraw/zinc/92/91/56/562929156.db2.gz VXURXFPUZVZOQH-QHCPKHFHSA-N 2 0 469.633 4.494 1 0 JIAFRP C[N@H+](CC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1 ZINC000013802612 562994528 /nfs/dbraw/zinc/99/45/28/562994528.db2.gz LUHMTHZMSOUWSU-NDEPHWFRSA-N 2 0 472.637 4.059 1 0 JIAFRP C[N@@H+]1CCC[C@H]1CC[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000013836734 563001600 /nfs/dbraw/zinc/00/16/00/563001600.db2.gz LHTYYTSEXVREGZ-MHZLTWQESA-N 3 0 464.698 4.065 1 0 JIAFRP [NH3+]CCCCCCCCCC[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940212 563019573 /nfs/dbraw/zinc/01/95/73/563019573.db2.gz DUAOAOXLNNHLSG-UHFFFAOYSA-N 2 0 492.668 4.009 1 0 JIAFRP O=S(=O)(Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1)c1ccc2oc3ccccc3c2c1 ZINC000003940343 562930312 /nfs/dbraw/zinc/93/03/12/562930312.db2.gz GURLBOYQNNHNFZ-UHFFFAOYSA-N 2 0 458.543 4.345 1 0 JIAFRP CC[NH+](CC)CCC(=O)Nc1nc2cc3nc(NC(=O)CC[NH+](CC)CC)sc3cc2s1 ZINC000027183277 563040777 /nfs/dbraw/zinc/04/07/77/563040777.db2.gz GJESPANXIWLZAG-UHFFFAOYSA-N 2 0 476.672 4.247 1 0 JIAFRP C[N@@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167247 563173042 /nfs/dbraw/zinc/17/30/42/563173042.db2.gz SURAICZFJDXVBZ-GOTSBHOMSA-N 2 0 465.544 4.205 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1cccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)c1 ZINC000045190393 563175574 /nfs/dbraw/zinc/17/55/74/563175574.db2.gz RCFCVPFKYSWTOZ-UHFFFAOYSA-N 2 0 467.610 4.157 1 0 JIAFRP COc1ccc(C[NH2+]Cc2ccc(F)cc2)cc1-c1cccc(S(=O)(=O)NCC[NH+]2CCCC2)c1 ZINC000045192074 563176137 /nfs/dbraw/zinc/17/61/37/563176137.db2.gz YVLHPITUQCZJEJ-UHFFFAOYSA-N 2 0 497.636 4.165 1 0 JIAFRP Cn1nc(-c2ccc(C[NH2+][C@H]3CCc4ccccc43)cc2)c2cnc(NCC[NH+]3CCCC3)nc21 ZINC000045302399 563186416 /nfs/dbraw/zinc/18/64/16/563186416.db2.gz RZKJYBRWPSTGHW-VWLOTQADSA-N 2 0 467.621 4.315 1 0 JIAFRP [NH3+][C@@H](CC(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)c1ccc(Cl)cc1 ZINC000028396589 563063899 /nfs/dbraw/zinc/06/38/99/563063899.db2.gz YTRCBADLIIXIPE-DEOSSOPVSA-N 2 0 483.081 4.473 1 0 JIAFRP CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C[NH+](C)C)CC2)C1 ZINC000028959698 563088859 /nfs/dbraw/zinc/08/88/59/563088859.db2.gz QGFKHRZNGAUKOW-LOSJGSFVSA-N 2 0 469.073 4.174 1 0 JIAFRP [NH3+][C@@H](CC(=O)NC1(Cc2ccccc2)CC[NH+](Cc2ccccc2)CC1)Cc1ccccc1F ZINC000040394387 563138714 /nfs/dbraw/zinc/13/87/14/563138714.db2.gz NTDATDSIMCFNCT-AREMUKBSSA-N 2 0 459.609 4.479 1 0 JIAFRP Cc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc(NC2CC[NH+](Cc3ccccc3)CC2)[nH+]1 ZINC000045339891 563191187 /nfs/dbraw/zinc/19/11/87/563191187.db2.gz NERPEIILCKTWIA-UHFFFAOYSA-N 2 0 480.657 4.309 1 0 JIAFRP [NH3+]C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1 ZINC000003819442 562929222 /nfs/dbraw/zinc/92/92/22/562929222.db2.gz QUVLOFNDTLPRMU-QHCPKHFHSA-N 2 0 497.108 4.200 1 0 JIAFRP CN1C(=O)OC[C@@H]1Cc1ccc2[nH]cc(CC[N@@H+]3CC[C@@H](C[NH+](C)Cc4ccccc4)C3)c2c1 ZINC000013794120 562992848 /nfs/dbraw/zinc/99/28/48/562992848.db2.gz BDAPYHMNZXWDPN-ZCYQVOJMSA-N 2 0 460.622 4.157 1 0 JIAFRP NC(=[NH2+])c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc3cccc(C(N)=[NH2+])c3)n2)c1 ZINC000013797408 562993450 /nfs/dbraw/zinc/99/34/50/562993450.db2.gz SCJOWVHNIQGJTQ-UHFFFAOYSA-N 2 0 466.501 4.487 1 0 JIAFRP NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2Br)c(Br)c1 ZINC000027439835 563044402 /nfs/dbraw/zinc/04/44/02/563044402.db2.gz ZXPCUEQZOSZFTK-UHFFFAOYSA-N 2 0 498.219 4.408 1 0 JIAFRP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccccc2OC[C@@H](O)C[NH2+]C(C)(C)C)C1C(=O)OCC ZINC000027719715 563050169 /nfs/dbraw/zinc/05/01/69/563050169.db2.gz IIDYZUATRJYDDM-UOIMVOTISA-N 2 0 474.598 4.016 1 0 JIAFRP C[C@H](C(=O)NCCC[NH2+]CCCC[NH3+])[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000028236323 563058539 /nfs/dbraw/zinc/05/85/39/563058539.db2.gz YWDODCQRCJWECN-XYGPKYNASA-N 2 0 473.746 4.397 1 0 JIAFRP COc1cc2cc[n+](C)c(CCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC ZINC000028712416 563076958 /nfs/dbraw/zinc/07/69/58/563076958.db2.gz XUGWUTDFIWEFMB-UHFFFAOYSA-N 2 0 462.590 4.242 1 0 JIAFRP COc1cc(CC[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OC1CC[NH2+]CC1 ZINC000040933866 563157049 /nfs/dbraw/zinc/15/70/49/563157049.db2.gz RZFGICQKAHZQLJ-IBGZPJMESA-N 2 0 492.447 4.180 1 0 JIAFRP Cc1cc(C[NH+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1O[C@H]1CC[N@@H+](C)C1 ZINC000040933988 563157055 /nfs/dbraw/zinc/15/70/55/563157055.db2.gz XZXBMHKXPUBQEP-PMACEKPBSA-N 2 0 462.421 4.389 1 0 JIAFRP NC(=O)C[N@@H+]1CCC[C@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040975093 563161838 /nfs/dbraw/zinc/16/18/38/563161838.db2.gz YPIYIPYCTOJYAU-VWLOTQADSA-N 2 0 470.455 4.180 1 0 JIAFRP C[N@@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167249 563173062 /nfs/dbraw/zinc/17/30/62/563173062.db2.gz SURAICZFJDXVBZ-XZOQPEGZSA-N 2 0 465.544 4.205 1 0 JIAFRP Cn1nc(-c2ccc(C[NH2+][C@@H]3CCc4ccccc43)cc2)c2cnc(NCC[NH+]3CCCC3)nc21 ZINC000045302398 563186427 /nfs/dbraw/zinc/18/64/27/563186427.db2.gz RZKJYBRWPSTGHW-RUZDIDTESA-N 2 0 467.621 4.315 1 0 JIAFRP C[C@@H]1C[NH+]=C(c2cccc(OCc3ccc(COc4cccc(C5=[NH+]C[C@@H](C)N5)c4)cc3)c2)N1 ZINC000001864745 562923897 /nfs/dbraw/zinc/92/38/97/562923897.db2.gz JNNOMGMJCGJDSQ-WOJBJXKFSA-N 2 0 454.574 4.321 1 0 JIAFRP CC(=O)Nc1ccc([C@@H](C)[NH2+]C2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000027558128 563046635 /nfs/dbraw/zinc/04/66/35/563046635.db2.gz WCLJFDNBKNDNOE-HXUWFJFHSA-N 2 0 485.636 4.455 1 0 JIAFRP COc1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000027645516 563048306 /nfs/dbraw/zinc/04/83/06/563048306.db2.gz RTYBEMRAXWNHLF-UHFFFAOYSA-N 2 0 482.072 4.496 1 0 JIAFRP C[NH+](C)CCCOc1cccc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000040934243 563157327 /nfs/dbraw/zinc/15/73/27/563157327.db2.gz XNWHIBBXUYCAME-IBGZPJMESA-N 2 0 450.410 4.328 1 0 JIAFRP NC(=O)C[N@@H+]1CCC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040975095 563161904 /nfs/dbraw/zinc/16/19/04/563161904.db2.gz YPIYIPYCTOJYAU-RUZDIDTESA-N 2 0 470.455 4.180 1 0 JIAFRP CCC[N@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000045374156 563194102 /nfs/dbraw/zinc/19/41/02/563194102.db2.gz SWEZRIWMOXWKPT-JOCHJYFZSA-N 2 0 460.622 4.038 1 0 JIAFRP CCC[NH+](CCC)CCCNC(=S)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1 ZINC000015961511 563012679 /nfs/dbraw/zinc/01/26/79/563012679.db2.gz KCSOAGQWVXHKBQ-UHFFFAOYSA-N 2 0 456.704 4.094 3 0 JIAFRP Cc1ccc(N2CCN(C(=O)[C@@H]3[NH2+]CC[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029041020 563091549 /nfs/dbraw/zinc/09/15/49/563091549.db2.gz FDXHVYYDOIJMAG-IEZKXTBUSA-N 2 0 455.046 4.099 1 0 JIAFRP CCN(CC)C(=O)[C@H]1CCC[NH+](CCCCCCCC[N@H+]2CCC[C@H](C(=O)N(CC)CC)C2)C1 ZINC000040374930 563137116 /nfs/dbraw/zinc/13/71/16/563137116.db2.gz CVTVQQRVLQIZPT-UIOOFZCWSA-N 2 0 478.766 4.488 1 0 JIAFRP C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[NH+](C)C)c4)ccc3F)c2)CC[NH2+]1 ZINC000040954497 563160540 /nfs/dbraw/zinc/16/05/40/563160540.db2.gz PXKKBPAWILJYFB-NRFANRHFSA-N 2 0 474.624 4.278 1 0 JIAFRP COc1cccc(-c2nc3c(cccc3N3CCN(c4cc[nH+]cc4)CC3)n2C[C@H]2CCCCC[NH2+]2)n1 ZINC000045202243 563178614 /nfs/dbraw/zinc/17/86/14/563178614.db2.gz IPHDAEWYJSCZNK-JOCHJYFZSA-N 2 0 497.647 4.361 1 0 JIAFRP C[NH2+]Cc1cc(NC(=O)OC[C@@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)n(C)n1 ZINC000045374813 563194110 /nfs/dbraw/zinc/19/41/10/563194110.db2.gz OLHRAPVKZSUQLY-LJQANCHMSA-N 2 0 478.578 4.007 1 0 JIAFRP CC(=[NH2+])N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 ZINC000009998609 560211326 /nfs/dbraw/zinc/21/13/26/560211326.db2.gz JABMRQOJSAZJAD-UHFFFAOYSA-O 2 0 455.586 4.090 1 0 in-vitro JIAFRP Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH2+]CC5)c4)c3)cc12 ZINC000014961789 563008447 /nfs/dbraw/zinc/00/84/47/563008447.db2.gz ONYHXSRUAIWPON-DEOSSOPVSA-N 2 0 471.605 4.261 1 0 JIAFRP C[N@H+](CC1CCCCC1)CC1(O)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026996001 563038787 /nfs/dbraw/zinc/03/87/87/563038787.db2.gz RJAHYDKBYWQINJ-UHFFFAOYSA-N 2 0 464.658 4.020 1 0 JIAFRP COc1ccccc1CNCCC[NH2+]CCCCCCC[NH2+]CCCNCc1ccccc1OC ZINC000029388979 563101521 /nfs/dbraw/zinc/10/15/21/563101521.db2.gz REOKINLHCZMXNQ-UHFFFAOYSA-N 2 0 484.729 4.493 1 0 JIAFRP O=C(N[C@H]1CC[N@@H+](CCc2ccc(OC3CC[NH2+]CC3)c(F)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000040919273 563156641 /nfs/dbraw/zinc/15/66/41/563156641.db2.gz IRRVNEGGDLUGOL-SFHVURJKSA-N 2 0 480.411 4.310 1 0 JIAFRP CC(C)[NH+]1CCN([C@H](CN2CC[NH+](CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 ZINC000045201172 563178064 /nfs/dbraw/zinc/17/80/64/563178064.db2.gz WTYIYMUVRJLCSY-MUUNZHRXSA-N 2 0 486.651 4.119 1 0 JIAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(N)cc2)CC1 ZINC000028646249 563073333 /nfs/dbraw/zinc/07/33/33/563073333.db2.gz RKFYMGYINDCBFS-WJOKGBTCSA-N 2 0 485.720 4.351 1 0 JIAFRP [NH3+]CC1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028903034 563086345 /nfs/dbraw/zinc/08/63/45/563086345.db2.gz PHYKCHVITBAQIF-UHFFFAOYSA-N 2 0 484.583 4.181 1 0 JIAFRP COc1ccc(C[NH2+]Cc2ccccc2)cc1-c1cccc(S(=O)(=O)NCC[NH+]2CCCC2)c1 ZINC000045191957 563176045 /nfs/dbraw/zinc/17/60/45/563176045.db2.gz WCNIKUAJYIDKNY-UHFFFAOYSA-N 2 0 479.646 4.026 1 0 JIAFRP COc1cc2c(cc1OCCCC(C)C)nc(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058568979 563207520 /nfs/dbraw/zinc/20/75/20/563207520.db2.gz BHTMDPGDPXZJBX-UHFFFAOYSA-N 2 0 484.689 4.101 1 0 JIAFRP COc1ccc(NC(=O)NCC[NH+]2CCC(c3c[nH]c4cc(F)ccc43)CC2)cc1OCC[NH+](C)C ZINC000013806260 562995281 /nfs/dbraw/zinc/99/52/81/562995281.db2.gz DOWMZCCWUBICMR-UHFFFAOYSA-N 2 0 497.615 4.257 1 0 JIAFRP CN1CCCC[C@@H]1C[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000028257468 563059255 /nfs/dbraw/zinc/05/92/55/563059255.db2.gz HYQRTEXAJMFRIG-HHHXNRCGSA-N 2 0 464.698 4.065 1 0 JIAFRP CN1CC[NH+](CCCCNc2cc(-c3ccc(N4CC[NH+](C)CC4)cc3)[nH+]c3ccccc23)CC1 ZINC000028640687 563072263 /nfs/dbraw/zinc/07/22/63/563072263.db2.gz NOGIMSNXAMGZAV-UHFFFAOYSA-N 3 0 472.681 4.093 1 0 JIAFRP C[n+]1cccc2cc(NC(=O)CCc3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21 ZINC000031291584 563107950 /nfs/dbraw/zinc/10/79/50/563107950.db2.gz MYIDPIMSECURRH-UHFFFAOYSA-P 2 0 476.580 4.466 1 0 JIAFRP COc1ccc(C[NH2+]Cc2ccc(F)cc2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)cc1 ZINC000045227570 563180077 /nfs/dbraw/zinc/18/00/77/563180077.db2.gz TWMPDGKKEPKUPM-UHFFFAOYSA-N 2 0 497.636 4.165 1 0 JIAFRP COc1ccc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)cc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045323205 563188755 /nfs/dbraw/zinc/18/87/55/563188755.db2.gz HSXCEWYETKUTHF-UHFFFAOYSA-N 2 0 485.675 4.088 1 0 JIAFRP C[NH+](C)C[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939391 563019364 /nfs/dbraw/zinc/01/93/64/563019364.db2.gz BWZDZVYAFFWRJC-NDEPHWFRSA-N 2 0 471.653 4.038 1 0 JIAFRP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCC[NH2+]CC2CCOCC2)CC1 ZINC000026636944 563031389 /nfs/dbraw/zinc/03/13/89/563031389.db2.gz UYTNFGHRASXZRI-UHFFFAOYSA-N 2 0 451.655 4.007 1 0 JIAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCC[NH2+]CCCCCC[NH3+] ZINC000035033605 563118325 /nfs/dbraw/zinc/11/83/25/563118325.db2.gz MYGFRZYTDALODH-SANMLTNESA-N 2 0 490.733 4.175 1 0 JIAFRP Cc1cc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)ccc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045166950 563172857 /nfs/dbraw/zinc/17/28/57/563172857.db2.gz UTYZHXJCQPFTNO-UHFFFAOYSA-N 2 0 469.676 4.387 1 0 JIAFRP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccccc2OC[C@H](O)C[NH2+]C(C)(C)C)C1C(=O)OCC ZINC000027719722 563050130 /nfs/dbraw/zinc/05/01/30/563050130.db2.gz IIDYZUATRJYDDM-DBUWLOGUSA-N 2 0 474.598 4.016 1 0 JIAFRP [NH3+][C@H](CC(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)c1ccc(Cl)cc1 ZINC000028396594 563063842 /nfs/dbraw/zinc/06/38/42/563063842.db2.gz YTRCBADLIIXIPE-XMMPIXPASA-N 2 0 483.081 4.473 1 0 JIAFRP C[NH2+]CCn1c2ccccc2n(C2CC[NH+](CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874893 563084304 /nfs/dbraw/zinc/08/43/04/563084304.db2.gz LLYKNZRBKQHMCX-MHZLTWQESA-N 2 0 494.680 4.470 1 0 JIAFRP CCN(CC)C(=O)[C@@H]1CCC[NH+](CCCCCCCC[N@H+]2CCC[C@@H](C(=O)N(CC)CC)C2)C1 ZINC000029550937 563106280 /nfs/dbraw/zinc/10/62/80/563106280.db2.gz CVTVQQRVLQIZPT-CLJLJLNGSA-N 2 0 478.766 4.488 1 0 JIAFRP CCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000040373636 563137092 /nfs/dbraw/zinc/13/70/92/563137092.db2.gz FOFMIPNNNXDVLR-UJLGHMMASA-N 2 0 498.627 4.049 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCC(C[NH2+][C@@H]2CCCc3ccccc3C2)CC1)c1cccc2ccccc21 ZINC000013439451 562962846 /nfs/dbraw/zinc/96/28/46/562962846.db2.gz KHBMCOXJYSUWKL-HHHXNRCGSA-N 2 0 491.701 4.367 1 0 JIAFRP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCC[NH2+]CCN2CCCCC2)CC1 ZINC000022940991 563019749 /nfs/dbraw/zinc/01/97/49/563019749.db2.gz KRSXCQRTAPETOU-UHFFFAOYSA-N 2 0 464.698 4.066 1 0 JIAFRP COc1cccc(C[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc2cccc(OC)c2)c1 ZINC000026577066 563030702 /nfs/dbraw/zinc/03/07/02/563030702.db2.gz PTRPTWLOHRMZSE-UHFFFAOYSA-N 4 0 484.729 4.493 1 0 JIAFRP C[NH+](C)CCCOc1ccc(C[N@@H+]2CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)C2)cc1 ZINC000028472484 563065488 /nfs/dbraw/zinc/06/54/88/563065488.db2.gz DTHRPPGXFXBBKW-NRFANRHFSA-N 2 0 450.410 4.328 1 0 JIAFRP c1ccc2c(c1)nc(-c1cccc(C[NH2+]CCN3CCOCC3)c1)cc2NCCC[NH+]1CCCC1 ZINC000028641293 563072383 /nfs/dbraw/zinc/07/23/83/563072383.db2.gz FIOGCIBGMSHWGQ-UHFFFAOYSA-N 2 0 473.665 4.221 1 0 JIAFRP C[NH2+]CCn1c2ccccc2n(C2CC[NH+](CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874889 563084296 /nfs/dbraw/zinc/08/42/96/563084296.db2.gz LLYKNZRBKQHMCX-HHHXNRCGSA-N 2 0 494.680 4.470 1 0 JIAFRP COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](CCOc1ccc(C[NH+]3CCCCC3)cc1)C2 ZINC000040408958 563140418 /nfs/dbraw/zinc/14/04/18/563140418.db2.gz JPLRWJXULZRXCY-LFERIPGTSA-N 2 0 490.644 4.285 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1cccc(-c2cccc(C[NH2+]CCc3cccs3)c2)c1 ZINC000045229225 563180696 /nfs/dbraw/zinc/18/06/96/563180696.db2.gz VPXXTEQBCQRVOZ-UHFFFAOYSA-N 2 0 469.676 4.122 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]CCc3cccs3)c2)cc1 ZINC000045336525 563190235 /nfs/dbraw/zinc/19/02/35/563190235.db2.gz WRUOJANLWRUOQM-UHFFFAOYSA-N 2 0 469.676 4.122 1 0 JIAFRP C[NH2+]Cc1cc(NC(=O)OC[C@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)n(C)n1 ZINC000045374809 563194070 /nfs/dbraw/zinc/19/40/70/563194070.db2.gz OLHRAPVKZSUQLY-IBGZPJMESA-N 2 0 478.578 4.007 1 0 JIAFRP O=S(=O)(Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1)c1cccc2c(Cl)cccc21 ZINC000026728814 563034178 /nfs/dbraw/zinc/03/41/78/563034178.db2.gz FOOJGXCHTOFWKM-UHFFFAOYSA-N 2 0 452.967 4.252 1 0 JIAFRP Clc1ccc2c(c1)nccc2NCCC[NH+]1CCN(CCC[NH2+]Cc2ccccc2)CC1 ZINC000027630373 563047524 /nfs/dbraw/zinc/04/75/24/563047524.db2.gz NRHROGYRKWDATL-UHFFFAOYSA-N 2 0 452.046 4.488 1 0 JIAFRP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5cc[nH+]cc5)CC4)ccc32)cc1 ZINC000028818150 563080073 /nfs/dbraw/zinc/08/00/73/563080073.db2.gz NLMXEWVGDSQUMB-LJAQVGFWSA-N 3 0 472.633 4.259 1 0 JIAFRP C[NH2+]Cc1cc(C(=O)N2CCC[N@@H+](C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F ZINC000029129760 563096800 /nfs/dbraw/zinc/09/68/00/563096800.db2.gz WRACQGSYQITGPK-UHFFFAOYSA-N 2 0 463.500 4.407 1 0 JIAFRP C[NH+]1CCN(CCC[NH2+]Cc2ccccc2-c2cccc(C[NH2+]Cc3ccc4c(c3)OCO4)c2)CC1 ZINC000045167427 563173217 /nfs/dbraw/zinc/17/32/17/563173217.db2.gz WXYSFJRUXIFJIG-UHFFFAOYSA-N 3 0 486.660 4.099 1 0 JIAFRP Cc1cc(-c2ccc(C[NH2+]C3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045189874 563175329 /nfs/dbraw/zinc/17/53/29/563175329.db2.gz HLWJGFHOOFLFNF-UHFFFAOYSA-N 2 0 489.685 4.293 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1cccc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)c1 ZINC000045303043 563186918 /nfs/dbraw/zinc/18/69/18/563186918.db2.gz GHFVCNFHCXKBTN-UHFFFAOYSA-N 2 0 455.649 4.079 1 0 JIAFRP CC[NH+](CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[NH+](CC)CC)ccc1-2 ZINC000013557222 562973933 /nfs/dbraw/zinc/97/39/33/562973933.db2.gz LXKAADAEWLMNAU-UHFFFAOYSA-N 2 0 464.610 4.239 1 0 JIAFRP C[N@@H+]1CCC[C@@H]1CC[NH2+]CCCC[NH2+]CC1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000013836733 563001563 /nfs/dbraw/zinc/00/15/63/563001563.db2.gz LHTYYTSEXVREGZ-HHHXNRCGSA-N 3 0 464.698 4.065 1 0 JIAFRP [NH3+]C[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1 ZINC000013975101 563004817 /nfs/dbraw/zinc/00/48/17/563004817.db2.gz QUVLOFNDTLPRMU-HSZRJFAPSA-N 2 0 497.108 4.200 1 0 JIAFRP NC(=[NH2+])c1ccc(OCCCCCOc2ccc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)cc2)cc1 ZINC000026745805 563034982 /nfs/dbraw/zinc/03/49/82/563034982.db2.gz HRVAWGMMOAKYTG-UHFFFAOYSA-N 2 0 456.550 4.426 1 0 JIAFRP O=C1c2ccccc2-c2c1c(NCC[NH+]1CCCC1)nc1cc(OCC[NH+]3CCCC3)ccc21 ZINC000040422811 563142016 /nfs/dbraw/zinc/14/20/16/563142016.db2.gz LAYRUXFJSQTBTE-UHFFFAOYSA-N 2 0 456.590 4.429 1 0 JIAFRP CC(C)[NH+]1CCN([C@@H](CN2CC[NH+](CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 ZINC000045201170 563178102 /nfs/dbraw/zinc/17/81/02/563178102.db2.gz WTYIYMUVRJLCSY-NDEPHWFRSA-N 2 0 486.651 4.119 1 0 JIAFRP COc1ccc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)cc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045201567 563178317 /nfs/dbraw/zinc/17/83/17/563178317.db2.gz VMLDEWLMUYOANY-UHFFFAOYSA-N 2 0 497.636 4.165 1 0 JIAFRP Oc1ccc(CCNc2nc(NCc3ccccc3-c3ccccc3)nc(N3CCC[NH2+]CC3)n2)cc1 ZINC000045210363 563179323 /nfs/dbraw/zinc/17/93/23/563179323.db2.gz SEPREQMZZZXYSF-UHFFFAOYSA-N 2 0 495.631 4.311 1 0 JIAFRP O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(C[NH2+]CCc3cccs3)c2)s1 ZINC000045210640 563179383 /nfs/dbraw/zinc/17/93/83/563179383.db2.gz HNZJJAULKYSOHY-UHFFFAOYSA-N 2 0 475.705 4.183 1 0 JIAFRP Cc1cc(-c2cccc(C[NH2+]Cc3ccccc3)c2)ccc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045228791 563180527 /nfs/dbraw/zinc/18/05/27/563180527.db2.gz TZLYDENKKZNBSR-UHFFFAOYSA-N 2 0 463.647 4.326 1 0 JIAFRP O=C(Nc1ccc(NC(=O)c2ccc(C3=[NH+]CCCN3)cc2)cc1)Nc1ccc(C2=[NH+]CCCN2)cc1 ZINC000001674241 562923182 /nfs/dbraw/zinc/92/31/82/562923182.db2.gz PRFYMRXQKVTMIO-UHFFFAOYSA-N 2 0 495.587 4.063 1 0 JIAFRP COc1ccccc1N1CC[NH+](C2CC3CC([NH+]4CCN(c5ccccc5OC)CC4)CC3C2)CC1 ZINC000013526170 562971549 /nfs/dbraw/zinc/97/15/49/562971549.db2.gz GNGLKSIMQABWGM-UHFFFAOYSA-N 2 0 490.692 4.205 1 0 JIAFRP CC(C)C[NH+](CCCN1CC[NH+](CCCNC(=O)c2ccc(Cl)cc2)CC1)CC(C)C ZINC000027201994 563041453 /nfs/dbraw/zinc/04/14/53/563041453.db2.gz MPNVOKRNUHZUGY-UHFFFAOYSA-N 2 0 451.099 4.082 1 0 JIAFRP Oc1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000027637737 563047915 /nfs/dbraw/zinc/04/79/15/563047915.db2.gz BRFGCTLKXSTQBI-UHFFFAOYSA-N 2 0 468.045 4.193 1 0 JIAFRP Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CC[N@@H+]3C)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029041028 563091606 /nfs/dbraw/zinc/09/16/06/563091606.db2.gz HHPJEZNLVZUECA-ZSQFBXSQSA-N 2 0 469.073 4.441 1 0 JIAFRP CCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@@H]3O5 ZINC000040373632 563137087 /nfs/dbraw/zinc/13/70/87/563137087.db2.gz FOFMIPNNNXDVLR-JBNGERNLSA-N 2 0 498.627 4.049 1 0 JIAFRP COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2 ZINC000040956760 563160961 /nfs/dbraw/zinc/16/09/61/563160961.db2.gz KZENMAWGLCWOQJ-UHFFFAOYSA-N 2 0 456.542 4.153 1 0 JIAFRP C[N@@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168799 563173954 /nfs/dbraw/zinc/17/39/54/563173954.db2.gz YTFHBFKCVFDSSX-SFTDATJTSA-N 2 0 465.544 4.205 1 0 JIAFRP O=S(=O)(NCC[NH+]1CCCC1)c1ccc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)cc1 ZINC000045322714 563188550 /nfs/dbraw/zinc/18/85/50/563188550.db2.gz FSJAUJCFGTVZNW-UHFFFAOYSA-N 2 0 467.610 4.157 1 0 JIAFRP CCC[N@H+](CCN1CCN(c2cc[nH+]c3c(O)cccc23)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000045374160 563194095 /nfs/dbraw/zinc/19/40/95/563194095.db2.gz SWEZRIWMOXWKPT-QFIPXVFZSA-N 2 0 460.622 4.038 1 0 JIAFRP