smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022530307 555931582 /nfs/dbraw/zinc/93/15/82/555931582.db2.gz GOOXYXPWCFFKHG-YADHBBJMSA-N 2 2 450.539 2.219 40 0 JEABLP O=C1N/C(=C/c2ccc(/C=C3\NC(=O)N(C[NH+]4CCCCC4)C3=O)cc2)C(=O)N1C[NH+]1CCCCC1 ZINC000017223152 556242869 /nfs/dbraw/zinc/24/28/69/556242869.db2.gz YIORACBSJZCMDM-KBNZVFGVSA-N 2 2 492.580 2.359 40 0 JEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817764 556384212 /nfs/dbraw/zinc/38/42/12/556384212.db2.gz ZBKGDTIHDXHAOC-XZOQPEGZSA-N 2 2 480.565 2.228 40 0 JEABLP C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2)CC1 ZINC000224628635 569951416 /nfs/dbraw/zinc/95/14/16/569951416.db2.gz LKBJVZRZWAUJQD-UHFFFAOYSA-N 2 2 470.639 2.290 40 0 JEABLP CC[NH+](CC)C[C@@H]1C(=O)N(C[NH+](CC)CC)[C@H]2[C@H]1N(C[NH+](CC)CC)C(=O)N2C[NH+](CC)CC ZINC000254749430 570106219 /nfs/dbraw/zinc/10/62/19/570106219.db2.gz PYZYMZQFTZNASK-RJGXRXQPSA-N 4 2 481.730 2.117 40 0 JEABLP Cc1[nH+]ccn1CC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000257199822 570107681 /nfs/dbraw/zinc/10/76/81/570107681.db2.gz AAYBXUPWWPCJJQ-UHFFFAOYSA-N 2 2 453.587 2.043 40 0 JEABLP COc1cc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cc[nH+]c1 ZINC000257280832 570132836 /nfs/dbraw/zinc/13/28/36/570132836.db2.gz OMPACJPHPJJJBF-DQEYMECFSA-N 2 2 471.529 2.487 40 0 JEABLP COc1cc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cc[nH+]c1 ZINC000257280832 570132837 /nfs/dbraw/zinc/13/28/37/570132837.db2.gz OMPACJPHPJJJBF-DQEYMECFSA-N 2 2 471.529 2.487 40 0 JEABLP C[NH+](C)CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257311024 570141725 /nfs/dbraw/zinc/14/17/25/570141725.db2.gz UHPRGCLISRGCNW-QHCPKHFHSA-N 2 2 451.011 2.053 40 0 JEABLP Cc1cc(N2CC[C@@](O)(CN(C)C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257328809 570147073 /nfs/dbraw/zinc/14/70/73/570147073.db2.gz XHFAXWYGPCLSJU-RUZDIDTESA-N 2 2 455.578 2.278 40 0 JEABLP Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000006410186 554535378 /nfs/dbraw/zinc/53/53/78/554535378.db2.gz BDEKDWDZZFSSAU-UHFFFAOYSA-N 2 2 459.660 2.105 40 0 JEABLP CN(C)c1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)nc[nH+]1 ZINC000257249576 570123052 /nfs/dbraw/zinc/12/30/52/570123052.db2.gz JIYZTZVRVKKZHD-SANMLTNESA-N 2 2 482.629 2.055 40 0 JEABLP CN(C)c1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)[nH+]cn1 ZINC000257249576 570123053 /nfs/dbraw/zinc/12/30/53/570123053.db2.gz JIYZTZVRVKKZHD-SANMLTNESA-N 2 2 482.629 2.055 40 0 JEABLP COc1ccc(Nc2ncccc2C(=O)N2CC[N@H+](C)C[C@@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257258533 570125781 /nfs/dbraw/zinc/12/57/81/570125781.db2.gz KUKQAHZGHUECFR-XMMPIXPASA-N 2 2 450.543 2.158 40 0 JEABLP COc1ccc(Nc2ncccc2C(=O)N2CC[N@@H+](C)C[C@@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257258533 570125782 /nfs/dbraw/zinc/12/57/82/570125782.db2.gz KUKQAHZGHUECFR-XMMPIXPASA-N 2 2 450.543 2.158 40 0 JEABLP O=C(COc1ccc(C[N@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1 ZINC000257343346 570151404 /nfs/dbraw/zinc/15/14/04/570151404.db2.gz ZSNNQFASBAXTPX-MUUNZHRXSA-N 2 2 478.637 2.447 40 0 JEABLP O=C(COc1ccc(C[N@@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1 ZINC000257343346 570151405 /nfs/dbraw/zinc/15/14/05/570151405.db2.gz ZSNNQFASBAXTPX-MUUNZHRXSA-N 2 2 478.637 2.447 40 0 JEABLP O=S(=O)(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000008636241 527228094 /nfs/dbraw/zinc/22/80/94/527228094.db2.gz UEBHZQYZAQMYCV-WPFOTENUSA-N 2 2 454.640 2.498 40 0 biogenic,in-vitro JEABLP Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006300349 554529467 /nfs/dbraw/zinc/52/94/67/554529467.db2.gz JWLPAWHEUPEVAI-UHFFFAOYSA-N 2 2 459.660 2.105 40 0 JEABLP Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)cc12 ZINC000006321788 554531191 /nfs/dbraw/zinc/53/11/91/554531191.db2.gz KHOPIYUAPBYVRU-UHFFFAOYSA-N 2 2 459.660 2.105 40 0 JEABLP COc1ccc([C@H]2NC3=[NH+]CN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000009262551 555037516 /nfs/dbraw/zinc/03/75/16/555037516.db2.gz SOONSXUMBNMHLE-QHCPKHFHSA-N 2 2 461.570 2.310 40 0 JEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000022530313 555931472 /nfs/dbraw/zinc/93/14/72/555931472.db2.gz GOOXYXPWCFFKHG-VXKWHMMOSA-N 2 2 450.539 2.219 40 0 JEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022530302 555931491 /nfs/dbraw/zinc/93/14/91/555931491.db2.gz GOOXYXPWCFFKHG-FCHUYYIVSA-N 2 2 450.539 2.219 40 0 JEABLP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)CC1 ZINC000224507399 569946685 /nfs/dbraw/zinc/94/66/85/569946685.db2.gz VYFXIPJYJQQJLO-UHFFFAOYSA-N 2 2 456.612 2.149 40 0 JEABLP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)CC1 ZINC000224793051 569957828 /nfs/dbraw/zinc/95/78/28/569957828.db2.gz QKYPOOXJBPQRAB-UHFFFAOYSA-N 2 2 456.612 2.149 40 0 JEABLP CC(C)[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CC[NH+](C)CC2)C(=O)C1 ZINC000253405418 570097038 /nfs/dbraw/zinc/09/70/38/570097038.db2.gz SHUHOYRPPGWHCV-WGTHZCDXSA-N 2 2 468.642 2.474 40 0 JEABLP CC(C)[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CC[NH+](C)CC2)C(=O)C1 ZINC000253405418 570097039 /nfs/dbraw/zinc/09/70/39/570097039.db2.gz SHUHOYRPPGWHCV-WGTHZCDXSA-N 2 2 468.642 2.474 40 0 JEABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)nc[nH+]1 ZINC000257214855 570112518 /nfs/dbraw/zinc/11/25/18/570112518.db2.gz CNSBUFMIJDDNPZ-VWLOTQADSA-N 2 2 468.602 2.096 40 0 JEABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)[nH+]cn1 ZINC000257214855 570112519 /nfs/dbraw/zinc/11/25/19/570112519.db2.gz CNSBUFMIJDDNPZ-VWLOTQADSA-N 2 2 468.602 2.096 40 0 JEABLP COCCOc1cc(C[N@@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OC ZINC000257245874 570121895 /nfs/dbraw/zinc/12/18/95/570121895.db2.gz IRLJBZZDKOIGII-AREMUKBSSA-N 2 2 455.599 2.479 40 0 JEABLP COCCOc1cc(C[N@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OC ZINC000257245874 570121896 /nfs/dbraw/zinc/12/18/96/570121896.db2.gz IRLJBZZDKOIGII-AREMUKBSSA-N 2 2 455.599 2.479 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257337006 570149607 /nfs/dbraw/zinc/14/96/07/570149607.db2.gz YQYSTNRIJUKZDZ-AREMUKBSSA-N 2 2 482.629 2.487 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)[nH+]cn1 ZINC000257337006 570149608 /nfs/dbraw/zinc/14/96/08/570149608.db2.gz YQYSTNRIJUKZDZ-AREMUKBSSA-N 2 2 482.629 2.487 40 0 JEABLP C[NH+](C)CCN1CCN(C(=O)c2nc([C@H]3CCC[N@@H+]3Cc3ccccn3)n3ccccc23)CC1 ZINC000306130639 570178265 /nfs/dbraw/zinc/17/82/65/570178265.db2.gz JMCIQGCQQGUQNW-HSZRJFAPSA-N 2 2 461.614 2.386 40 0 JEABLP C[NH+](C)CCN1CCN(C(=O)c2nc([C@H]3CCC[N@H+]3Cc3ccccn3)n3ccccc23)CC1 ZINC000306130639 570178266 /nfs/dbraw/zinc/17/82/66/570178266.db2.gz JMCIQGCQQGUQNW-HSZRJFAPSA-N 2 2 461.614 2.386 40 0 JEABLP O=C1N/C(=C\c2ccc(/C=C3\NC(=O)N(C[NH+]4CCCCC4)C3=O)cc2)C(=O)N1C[NH+]1CCCCC1 ZINC000008665107 527040676 /nfs/dbraw/zinc/04/06/76/527040676.db2.gz YIORACBSJZCMDM-BMJUYKDLSA-N 2 2 492.580 2.359 40 0 JEABLP Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000006320707 554530515 /nfs/dbraw/zinc/53/05/15/554530515.db2.gz OHFSFYHCLZZWLL-UHFFFAOYSA-N 2 2 459.660 2.105 40 0 JEABLP Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224629048 569951487 /nfs/dbraw/zinc/95/14/87/569951487.db2.gz ZJDYPTVRXQTITN-UHFFFAOYSA-N 2 2 470.639 2.457 40 0 JEABLP CCC[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CC[NH+](C)CC2)C(=O)C1 ZINC000253405414 570097108 /nfs/dbraw/zinc/09/71/08/570097108.db2.gz SGUPPTOZKPJDLL-WGTHZCDXSA-N 2 2 468.642 2.476 40 0 JEABLP CCC[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CC[NH+](C)CC2)C(=O)C1 ZINC000253405414 570097110 /nfs/dbraw/zinc/09/71/10/570097110.db2.gz SGUPPTOZKPJDLL-WGTHZCDXSA-N 2 2 468.642 2.476 40 0 JEABLP Cc1cc(N2CC[C@@](O)(CN(C)C(=O)C3(Cc4cccc(F)c4)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257271142 570129811 /nfs/dbraw/zinc/12/98/11/570129811.db2.gz MXAOTCSJPDDUNG-RUZDIDTESA-N 2 2 455.578 2.278 40 0 JEABLP C[NH+](C)CCN1CCN(C(=O)c2nc([C@@H]3CCC[N@@H+]3Cc3ccccn3)n3ccccc23)CC1 ZINC000306130640 570178200 /nfs/dbraw/zinc/17/82/00/570178200.db2.gz JMCIQGCQQGUQNW-QHCPKHFHSA-N 2 2 461.614 2.386 40 0 JEABLP C[NH+](C)CCN1CCN(C(=O)c2nc([C@@H]3CCC[N@H+]3Cc3ccccn3)n3ccccc23)CC1 ZINC000306130640 570178203 /nfs/dbraw/zinc/17/82/03/570178203.db2.gz JMCIQGCQQGUQNW-QHCPKHFHSA-N 2 2 461.614 2.386 40 0 JEABLP CC[NH+](CC)C[C@@H]1C(=O)N(C[NH+](CC)CC)[C@@H]2[C@@H]1N(C[NH+](CC)CC)C(=O)N2C[NH+](CC)CC ZINC000018996894 556326517 /nfs/dbraw/zinc/32/65/17/556326517.db2.gz PYZYMZQFTZNASK-ZRBLBEILSA-N 4 2 481.730 2.117 40 0 JEABLP O=C(NCCC[NH+]1CCOCC1)c1ccc2ccc(N3CC[NH+](Cc4cccnc4)CC3)n2c1 ZINC000096038404 569732427 /nfs/dbraw/zinc/73/24/27/569732427.db2.gz UMMMNOIBUTVYFI-UHFFFAOYSA-N 2 2 462.598 2.109 40 0 JEABLP Cc1cncc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257270539 570129737 /nfs/dbraw/zinc/12/97/37/570129737.db2.gz MURCIAPZHDAGQV-VWLOTQADSA-N 2 2 456.562 2.343 40 0 JEABLP Cc1cncc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257270539 570129738 /nfs/dbraw/zinc/12/97/38/570129738.db2.gz MURCIAPZHDAGQV-VWLOTQADSA-N 2 2 456.562 2.343 40 0 JEABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)C3(Cc4cccc(F)c4)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257271143 570129852 /nfs/dbraw/zinc/12/98/52/570129852.db2.gz MXAOTCSJPDDUNG-VWLOTQADSA-N 2 2 455.578 2.278 40 0 JEABLP Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257270689 570129867 /nfs/dbraw/zinc/12/98/67/570129867.db2.gz MVGOMNAGPIPLKB-RUZDIDTESA-N 2 2 453.587 2.363 40 0 JEABLP CNC(=O)c1cccc([C@H]2CN(C(=O)c3cc(C4(C)CC[NH+](C)CC4)nc(C)n3)CC[N@@H+]2C)c1 ZINC000257318341 570143923 /nfs/dbraw/zinc/14/39/23/570143923.db2.gz VNMREVWWGKYFJI-JOCHJYFZSA-N 2 2 464.614 2.257 40 0 JEABLP Cc1nn(C)cc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257318872 570144143 /nfs/dbraw/zinc/14/41/43/570144143.db2.gz VPSZKBGGJAJXLD-XMMPIXPASA-N 2 2 476.021 2.196 40 0 JEABLP Cc1nn(C)cc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257318872 570144145 /nfs/dbraw/zinc/14/41/45/570144145.db2.gz VPSZKBGGJAJXLD-XMMPIXPASA-N 2 2 476.021 2.196 40 0 JEABLP O=C1N/C(=C/c2ccc(/C=C3/NC(=O)N(C[NH+]4CCCCC4)C3=O)cc2)C(=O)N1C[NH+]1CCCCC1 ZINC000005854815 527039675 /nfs/dbraw/zinc/03/96/75/527039675.db2.gz YIORACBSJZCMDM-YHARCJFQSA-N 2 2 492.580 2.359 40 0 JEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817766 556384221 /nfs/dbraw/zinc/38/42/21/556384221.db2.gz ZBKGDTIHDXHAOC-PKTZIBPZSA-N 2 2 480.565 2.228 40 0 JEABLP Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000224507621 569946655 /nfs/dbraw/zinc/94/66/55/569946655.db2.gz SAGHGCJIPDQOMJ-UHFFFAOYSA-N 2 2 470.639 2.457 40 0 JEABLP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c2)CC1 ZINC000224628691 569951426 /nfs/dbraw/zinc/95/14/26/569951426.db2.gz ANVLGOVLKXXRDN-UHFFFAOYSA-N 2 2 456.612 2.149 40 0 JEABLP Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)nc[nH+]1 ZINC000257239865 570120179 /nfs/dbraw/zinc/12/01/79/570120179.db2.gz HRDFBMVPIKUHJX-VWLOTQADSA-N 2 2 453.587 2.363 40 0 JEABLP COc1ccc(Nc2ncccc2C(=O)N2CC[N@H+](C)C[C@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257258532 570125790 /nfs/dbraw/zinc/12/57/90/570125790.db2.gz KUKQAHZGHUECFR-DEOSSOPVSA-N 2 2 450.543 2.158 40 0 JEABLP COc1ccc(Nc2ncccc2C(=O)N2CC[N@@H+](C)C[C@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257258532 570125791 /nfs/dbraw/zinc/12/57/91/570125791.db2.gz KUKQAHZGHUECFR-DEOSSOPVSA-N 2 2 450.543 2.158 40 0 JEABLP COc1ccc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1O ZINC000257298492 570137967 /nfs/dbraw/zinc/13/79/67/570137967.db2.gz RLXZJZNBYNFGNU-AREMUKBSSA-N 2 2 487.572 2.354 40 0 JEABLP COc1ccc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1O ZINC000257298492 570137970 /nfs/dbraw/zinc/13/79/70/570137970.db2.gz RLXZJZNBYNFGNU-AREMUKBSSA-N 2 2 487.572 2.354 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)nc[nH+]1 ZINC000257317807 570143789 /nfs/dbraw/zinc/14/37/89/570143789.db2.gz VLGFZHHGJXTHPC-RUZDIDTESA-N 2 2 468.602 2.096 40 0 JEABLP C[N@H+](CC(=O)N1CCC[C@@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21)C1CC[NH+](C)CC1 ZINC000257209839 570110995 /nfs/dbraw/zinc/11/09/95/570110995.db2.gz BSCDNZQFFRFAAK-OAQYLSRUSA-N 2 2 467.618 2.091 40 0 JEABLP C[N@@H+](CC(=O)N1CCC[C@@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21)C1CC[NH+](C)CC1 ZINC000257209839 570110996 /nfs/dbraw/zinc/11/09/96/570110996.db2.gz BSCDNZQFFRFAAK-OAQYLSRUSA-N 2 2 467.618 2.091 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)nc[nH+]1 ZINC000257214854 570112460 /nfs/dbraw/zinc/11/24/60/570112460.db2.gz CNSBUFMIJDDNPZ-RUZDIDTESA-N 2 2 468.602 2.096 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)[nH+]cn1 ZINC000257214854 570112462 /nfs/dbraw/zinc/11/24/62/570112462.db2.gz CNSBUFMIJDDNPZ-RUZDIDTESA-N 2 2 468.602 2.096 40 0 JEABLP Cc1cccnc1C[N@@H+]1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257227826 570116484 /nfs/dbraw/zinc/11/64/84/570116484.db2.gz FRCQDFFTVPWRLL-RUZDIDTESA-N 2 2 456.562 2.343 40 0 JEABLP Cc1cccnc1C[N@H+]1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257227826 570116485 /nfs/dbraw/zinc/11/64/85/570116485.db2.gz FRCQDFFTVPWRLL-RUZDIDTESA-N 2 2 456.562 2.343 40 0 JEABLP COc1cccc(Nc2ncccc2C(=O)N2CC[N@H+](C)C[C@](O)(Cn3cc[nH+]c3C)C2)c1 ZINC000257239981 570120270 /nfs/dbraw/zinc/12/02/70/570120270.db2.gz HRQDXHPFSGAIIY-DEOSSOPVSA-N 2 2 450.543 2.158 40 0 JEABLP COc1cccc(Nc2ncccc2C(=O)N2CC[N@@H+](C)C[C@](O)(Cn3cc[nH+]c3C)C2)c1 ZINC000257239981 570120271 /nfs/dbraw/zinc/12/02/71/570120271.db2.gz HRQDXHPFSGAIIY-DEOSSOPVSA-N 2 2 450.543 2.158 40 0 JEABLP CC[NH+](CC)C[C@@H]1C(=O)N(C[NH+](CC)CC)[C@H]2[C@@H]1N(C[NH+](CC)CC)C(=O)N2C[NH+](CC)CC ZINC000221808364 569883782 /nfs/dbraw/zinc/88/37/82/569883782.db2.gz PYZYMZQFTZNASK-YTFSRNRJSA-N 4 2 481.730 2.117 40 0 JEABLP C[NH+](C)CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257311023 570141713 /nfs/dbraw/zinc/14/17/13/570141713.db2.gz UHPRGCLISRGCNW-HSZRJFAPSA-N 2 2 451.011 2.053 40 0 JEABLP Cc1nn(C)cc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257318871 570144104 /nfs/dbraw/zinc/14/41/04/570144104.db2.gz VPSZKBGGJAJXLD-DEOSSOPVSA-N 2 2 476.021 2.196 40 0 JEABLP Cc1nn(C)cc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257318871 570144106 /nfs/dbraw/zinc/14/41/06/570144106.db2.gz VPSZKBGGJAJXLD-DEOSSOPVSA-N 2 2 476.021 2.196 40 0 JEABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257328810 570147047 /nfs/dbraw/zinc/14/70/47/570147047.db2.gz XHFAXWYGPCLSJU-VWLOTQADSA-N 2 2 455.578 2.278 40 0 JEABLP Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006301326 554529951 /nfs/dbraw/zinc/52/99/51/554529951.db2.gz XNGDJVZJUUOJKH-UHFFFAOYSA-N 2 2 459.660 2.105 40 0 JEABLP CC[NH+](CC)C[C@H]1C(=O)N(C[NH+](CC)CC)[C@@H]2[C@@H]1N(C[NH+](CC)CC)C(=O)N2C[NH+](CC)CC ZINC000018996891 556326445 /nfs/dbraw/zinc/32/64/45/556326445.db2.gz PYZYMZQFTZNASK-ZLNRFVROSA-N 4 2 481.730 2.117 40 0 JEABLP COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000015672677 560095529 /nfs/dbraw/zinc/09/55/29/560095529.db2.gz CAQVABWFNAFWRZ-JAXLGGSGSA-N 2 2 465.602 2.139 40 0 biogenic,in-vitro JEABLP COc1cccc(N2CCC(O)(C[N@@H+]3CC[C@](O)(C[NH+]4CCN(c5ccccc5)CC4)C3)CC2)c1 ZINC000257248478 570122771 /nfs/dbraw/zinc/12/27/71/570122771.db2.gz JDVITPQDXRPSME-NDEPHWFRSA-N 2 2 480.653 2.286 40 0 JEABLP COc1cccc(N2CCC(O)(C[N@H+]3CC[C@](O)(C[NH+]4CCN(c5ccccc5)CC4)C3)CC2)c1 ZINC000257248478 570122772 /nfs/dbraw/zinc/12/27/72/570122772.db2.gz JDVITPQDXRPSME-NDEPHWFRSA-N 2 2 480.653 2.286 40 0 JEABLP CCc1[nH]c(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)[nH+]1 ZINC000257307896 570140747 /nfs/dbraw/zinc/14/07/47/570140747.db2.gz TUOFVQNJTYNMGO-VWLOTQADSA-N 2 2 473.593 2.234 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)nc[nH+]1 ZINC000257313953 570142670 /nfs/dbraw/zinc/14/26/70/570142670.db2.gz UUVFFNPGUBSZRF-RUZDIDTESA-N 2 2 468.602 2.031 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)[nH+]cn1 ZINC000257313953 570142671 /nfs/dbraw/zinc/14/26/71/570142671.db2.gz UUVFFNPGUBSZRF-RUZDIDTESA-N 2 2 468.602 2.031 40 0 JEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000022530298 555931502 /nfs/dbraw/zinc/93/15/02/555931502.db2.gz GOOXYXPWCFFKHG-FGZHOGPDSA-N 2 2 450.539 2.219 40 0 JEABLP COc1ccc(C[N@@H+]2CCC[C@]3(C(=O)N4CCOCC4)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096056194 569732546 /nfs/dbraw/zinc/73/25/46/569732546.db2.gz FRTLZAYVFSQDID-OZXSUGGESA-N 2 2 467.614 2.002 40 0 JEABLP COc1ccc(C[N@H+]2CCC[C@]3(C(=O)N4CCOCC4)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096056194 569732548 /nfs/dbraw/zinc/73/25/48/569732548.db2.gz FRTLZAYVFSQDID-OZXSUGGESA-N 2 2 467.614 2.002 40 0 JEABLP COc1ccc(C[NH+]2CCC[C@]3(C(=O)N4CCOCC4)C[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096056194 569732550 /nfs/dbraw/zinc/73/25/50/569732550.db2.gz FRTLZAYVFSQDID-OZXSUGGESA-N 2 2 467.614 2.002 40 0 JEABLP COc1ccc(C[NH+]2CCC[C@]3(C(=O)N4CCOCC4)C[N@@H+](Cc4cnn(C)c4)C[C@@H]3C2)cc1 ZINC000096056194 569732552 /nfs/dbraw/zinc/73/25/52/569732552.db2.gz FRTLZAYVFSQDID-OZXSUGGESA-N 2 2 467.614 2.002 40 0 JEABLP C[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253401270 570096524 /nfs/dbraw/zinc/09/65/24/570096524.db2.gz MQVIVASVYZSQET-BQGLBXTDSA-N 2 2 454.615 2.134 40 0 JEABLP COc1cccc(Nc2ncccc2C(=O)N2CC[N@H+](C)C[C@@](O)(Cn3cc[nH+]c3C)C2)c1 ZINC000257239982 570120246 /nfs/dbraw/zinc/12/02/46/570120246.db2.gz HRQDXHPFSGAIIY-XMMPIXPASA-N 2 2 450.543 2.158 40 0 JEABLP COc1cccc(Nc2ncccc2C(=O)N2CC[N@@H+](C)C[C@@](O)(Cn3cc[nH+]c3C)C2)c1 ZINC000257239982 570120247 /nfs/dbraw/zinc/12/02/47/570120247.db2.gz HRQDXHPFSGAIIY-XMMPIXPASA-N 2 2 450.543 2.158 40 0 JEABLP COc1cccc(N2CCC(O)(C[N@@H+]3CC[C@@](O)(C[NH+]4CCN(c5ccccc5)CC4)C3)CC2)c1 ZINC000257248477 570122788 /nfs/dbraw/zinc/12/27/88/570122788.db2.gz JDVITPQDXRPSME-MUUNZHRXSA-N 2 2 480.653 2.286 40 0 JEABLP COc1cccc(N2CCC(O)(C[N@H+]3CC[C@@](O)(C[NH+]4CCN(c5ccccc5)CC4)C3)CC2)c1 ZINC000257248477 570122789 /nfs/dbraw/zinc/12/27/89/570122789.db2.gz JDVITPQDXRPSME-MUUNZHRXSA-N 2 2 480.653 2.286 40 0 JEABLP O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257297348 570137646 /nfs/dbraw/zinc/13/76/46/570137646.db2.gz RGWLGWMEXSVOPB-QFIPXVFZSA-N 2 2 464.566 2.377 40 0 JEABLP COc1ccc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1O ZINC000257298493 570137954 /nfs/dbraw/zinc/13/79/54/570137954.db2.gz RLXZJZNBYNFGNU-SANMLTNESA-N 2 2 487.572 2.354 40 0 JEABLP COc1ccc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1O ZINC000257298493 570137956 /nfs/dbraw/zinc/13/79/56/570137956.db2.gz RLXZJZNBYNFGNU-SANMLTNESA-N 2 2 487.572 2.354 40 0 JEABLP CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCCN2C(=O)C[N@H+](C)C2CC[NH+](C)CC2)n1 ZINC000257299338 570138251 /nfs/dbraw/zinc/13/82/51/570138251.db2.gz RPPWCIUQHNDPHJ-QHCPKHFHSA-N 2 2 493.656 2.388 40 0 JEABLP CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCCN2C(=O)C[N@@H+](C)C2CC[NH+](C)CC2)n1 ZINC000257299338 570138252 /nfs/dbraw/zinc/13/82/52/570138252.db2.gz RPPWCIUQHNDPHJ-QHCPKHFHSA-N 2 2 493.656 2.388 40 0 JEABLP CCc1[nH]c(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)[nH+]1 ZINC000257307895 570140692 /nfs/dbraw/zinc/14/06/92/570140692.db2.gz TUOFVQNJTYNMGO-RUZDIDTESA-N 2 2 473.593 2.234 40 0 JEABLP CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cc(C4(C)CC[NH+](C)CC4)nc(C)n3)CC[N@@H+]2C)c1 ZINC000257318342 570143939 /nfs/dbraw/zinc/14/39/39/570143939.db2.gz VNMREVWWGKYFJI-QFIPXVFZSA-N 2 2 464.614 2.257 40 0 JEABLP CNc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257338889 570150146 /nfs/dbraw/zinc/15/01/46/570150146.db2.gz YZHQSNTVVKGFIN-VWLOTQADSA-N 2 2 468.602 2.144 40 0 JEABLP CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006197738 524057840 /nfs/dbraw/zinc/05/78/40/524057840.db2.gz XWKNDGRAWMBSFI-UHFFFAOYSA-N 2 2 459.660 2.051 40 0 JEABLP C[N@H+](CC(=O)N1CCC[C@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21)C1CC[NH+](C)CC1 ZINC000257209838 570110956 /nfs/dbraw/zinc/11/09/56/570110956.db2.gz BSCDNZQFFRFAAK-NRFANRHFSA-N 2 2 467.618 2.091 40 0 JEABLP C[N@@H+](CC(=O)N1CCC[C@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn21)C1CC[NH+](C)CC1 ZINC000257209838 570110957 /nfs/dbraw/zinc/11/09/57/570110957.db2.gz BSCDNZQFFRFAAK-NRFANRHFSA-N 2 2 467.618 2.091 40 0 JEABLP C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)CCn3cc[nH+]c3)CC[C@@H]2Oc2cccc(Cl)c2)CC1 ZINC000257285334 570134212 /nfs/dbraw/zinc/13/42/12/570134212.db2.gz PGQXFEAYTQDCGE-UGKGYDQZSA-N 2 2 474.005 2.387 40 0 JEABLP O=C1CCCN1CCOc1ccc(C[N@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307372 570140548 /nfs/dbraw/zinc/14/05/48/570140548.db2.gz SYIOBKXTPGWMEC-MUUNZHRXSA-N 2 2 478.637 2.447 40 0 JEABLP O=C1CCCN1CCOc1ccc(C[N@@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307372 570140549 /nfs/dbraw/zinc/14/05/49/570140549.db2.gz SYIOBKXTPGWMEC-MUUNZHRXSA-N 2 2 478.637 2.447 40 0 JEABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257337007 570149611 /nfs/dbraw/zinc/14/96/11/570149611.db2.gz YQYSTNRIJUKZDZ-SANMLTNESA-N 2 2 482.629 2.487 40 0 JEABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)[nH+]cn1 ZINC000257337007 570149612 /nfs/dbraw/zinc/14/96/12/570149612.db2.gz YQYSTNRIJUKZDZ-SANMLTNESA-N 2 2 482.629 2.487 40 0 JEABLP Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1Cl ZINC000006321424 554530842 /nfs/dbraw/zinc/53/08/42/554530842.db2.gz KMHZQARGLVYCCK-UHFFFAOYSA-N 2 2 480.078 2.450 40 0 JEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817769 556384150 /nfs/dbraw/zinc/38/41/50/556384150.db2.gz ZBKGDTIHDXHAOC-GOTSBHOMSA-N 2 2 480.565 2.228 40 0 JEABLP Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000224793249 569957839 /nfs/dbraw/zinc/95/78/39/569957839.db2.gz WJVJLZSSKNEFRN-UHFFFAOYSA-N 2 2 470.639 2.457 40 0 JEABLP C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)CC1 ZINC000224792990 569957876 /nfs/dbraw/zinc/95/78/76/569957876.db2.gz KSZIVUNZDAAJOS-UHFFFAOYSA-N 2 2 470.639 2.290 40 0 JEABLP CN(C)c1cc(N2CCC[C@@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)nc[nH+]1 ZINC000257249575 570123123 /nfs/dbraw/zinc/12/31/23/570123123.db2.gz JIYZTZVRVKKZHD-AREMUKBSSA-N 2 2 482.629 2.055 40 0 JEABLP CN(C)c1cc(N2CCC[C@@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)[nH+]cn1 ZINC000257249575 570123125 /nfs/dbraw/zinc/12/31/25/570123125.db2.gz JIYZTZVRVKKZHD-AREMUKBSSA-N 2 2 482.629 2.055 40 0 JEABLP CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2C(=O)C[N@H+](C)C2CC[NH+](C)CC2)n1 ZINC000257299337 570138206 /nfs/dbraw/zinc/13/82/06/570138206.db2.gz RPPWCIUQHNDPHJ-HSZRJFAPSA-N 2 2 493.656 2.388 40 0 JEABLP CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2C(=O)C[N@@H+](C)C2CC[NH+](C)CC2)n1 ZINC000257299337 570138207 /nfs/dbraw/zinc/13/82/07/570138207.db2.gz RPPWCIUQHNDPHJ-HSZRJFAPSA-N 2 2 493.656 2.388 40 0 JEABLP CNc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257338888 570150160 /nfs/dbraw/zinc/15/01/60/570150160.db2.gz YZHQSNTVVKGFIN-RUZDIDTESA-N 2 2 468.602 2.144 40 0 JEABLP O=C(COc1ccc(C[N@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1 ZINC000257343347 570151382 /nfs/dbraw/zinc/15/13/82/570151382.db2.gz ZSNNQFASBAXTPX-NDEPHWFRSA-N 2 2 478.637 2.447 40 0 JEABLP O=C(COc1ccc(C[N@@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1 ZINC000257343347 570151383 /nfs/dbraw/zinc/15/13/83/570151383.db2.gz ZSNNQFASBAXTPX-NDEPHWFRSA-N 2 2 478.637 2.447 40 0 JEABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817762 521279669 /nfs/dbraw/zinc/27/96/69/521279669.db2.gz ZBKGDTIHDXHAOC-DHIUTWEWSA-N 2 2 480.565 2.228 40 0 JEABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@H+](CC2CC2)CC3=O)CC1 ZINC000253399611 570096422 /nfs/dbraw/zinc/09/64/22/570096422.db2.gz JRUUDBDCOGYEFD-GZFNGCIPSA-N 2 2 480.653 2.476 40 0 JEABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@@H+](CC2CC2)CC3=O)CC1 ZINC000253399611 570096423 /nfs/dbraw/zinc/09/64/23/570096423.db2.gz JRUUDBDCOGYEFD-GZFNGCIPSA-N 2 2 480.653 2.476 40 0 JEABLP Cc1cccnc1C[N@@H+]1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257227827 570116472 /nfs/dbraw/zinc/11/64/72/570116472.db2.gz FRCQDFFTVPWRLL-VWLOTQADSA-N 2 2 456.562 2.343 40 0 JEABLP Cc1cccnc1C[N@H+]1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257227827 570116473 /nfs/dbraw/zinc/11/64/73/570116473.db2.gz FRCQDFFTVPWRLL-VWLOTQADSA-N 2 2 456.562 2.343 40 0 JEABLP COCCOc1cc(C[N@@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OC ZINC000257245875 570121920 /nfs/dbraw/zinc/12/19/20/570121920.db2.gz IRLJBZZDKOIGII-SANMLTNESA-N 2 2 455.599 2.479 40 0 JEABLP COCCOc1cc(C[N@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)ccc1OC ZINC000257245875 570121921 /nfs/dbraw/zinc/12/19/21/570121921.db2.gz IRLJBZZDKOIGII-SANMLTNESA-N 2 2 455.599 2.479 40 0 JEABLP CCc1[nH+]ccn1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257264730 570127819 /nfs/dbraw/zinc/12/78/19/570127819.db2.gz LVUVRSNQVMSYPL-UGKGYDQZSA-N 2 2 471.577 2.045 40 0 JEABLP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NS(=O)(=O)Cc3ccccc3)c4=O)C2)CC1 ZINC000003841434 194363579 /nfs/dbraw/zinc/36/35/79/194363579.db2.gz PHMTVIIOHQMIFD-VQTJNVASSA-N 2 2 456.612 2.304 40 0 biogenic,in-vitro JEABLP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NS(=O)(=O)Cc3ccccc3)c4=O)C2)CC1 ZINC000003841434 194363580 /nfs/dbraw/zinc/36/35/80/194363580.db2.gz PHMTVIIOHQMIFD-VQTJNVASSA-N 2 2 456.612 2.304 40 0 biogenic,in-vitro JEABLP C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2)CC1 ZINC000224507330 569946679 /nfs/dbraw/zinc/94/66/79/569946679.db2.gz DPBAAQPBJUGNMH-UHFFFAOYSA-N 2 2 470.639 2.290 40 0 JEABLP Cc1cc(N2CCC[C@](O)(CNC(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257201805 570108358 /nfs/dbraw/zinc/10/83/58/570108358.db2.gz AJCLDIFCRJWDHL-VWLOTQADSA-N 2 2 455.578 2.326 40 0 JEABLP O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257297347 570137664 /nfs/dbraw/zinc/13/76/64/570137664.db2.gz RGWLGWMEXSVOPB-JOCHJYFZSA-N 2 2 464.566 2.377 40 0 JEABLP COc1ccc([C@@H]2NC3=[NH+]CN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000009262548 555037560 /nfs/dbraw/zinc/03/75/60/555037560.db2.gz SOONSXUMBNMHLE-HSZRJFAPSA-N 2 2 461.570 2.310 40 0 JEABLP CC[NH+](CC)C[C@H]1C(=O)N(C[NH+](CC)CC)[C@@H]2[C@H]1N(C[NH+](CC)CC)C(=O)N2C[NH+](CC)CC ZINC000018996897 556326537 /nfs/dbraw/zinc/32/65/37/556326537.db2.gz PYZYMZQFTZNASK-VJBWXMMDSA-N 4 2 481.730 2.117 40 0 JEABLP CC[NH+](CC)C[C@@H]1C(=O)N(C[NH+](CC)CC)[C@@H]2[C@H]1N(C[NH+](CC)CC)C(=O)N2C[NH+](CC)CC ZINC000018996900 556326623 /nfs/dbraw/zinc/32/66/23/556326623.db2.gz PYZYMZQFTZNASK-VABKMULXSA-N 4 2 481.730 2.117 40 0 JEABLP Cn1cc(C[N@@H+]2C[C@@H]3C[NH+](Cc4ccc(F)cc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056193 569732526 /nfs/dbraw/zinc/73/25/26/569732526.db2.gz SNBVHLGXKFOFAI-DHLKQENFSA-N 2 2 455.578 2.132 40 0 JEABLP Cn1cc(C[N@H+]2C[C@@H]3C[NH+](Cc4ccc(F)cc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056193 569732528 /nfs/dbraw/zinc/73/25/28/569732528.db2.gz SNBVHLGXKFOFAI-DHLKQENFSA-N 2 2 455.578 2.132 40 0 JEABLP Cn1cc(C[NH+]2C[C@@H]3C[N@H+](Cc4ccc(F)cc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056193 569732529 /nfs/dbraw/zinc/73/25/29/569732529.db2.gz SNBVHLGXKFOFAI-DHLKQENFSA-N 2 2 455.578 2.132 40 0 JEABLP Cn1cc(C[NH+]2C[C@@H]3C[N@@H+](Cc4ccc(F)cc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056193 569732531 /nfs/dbraw/zinc/73/25/31/569732531.db2.gz SNBVHLGXKFOFAI-DHLKQENFSA-N 2 2 455.578 2.132 40 0 JEABLP Cc1cc(N2CCC[C@@](O)(CNC(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)nc[nH+]1 ZINC000257201804 570108326 /nfs/dbraw/zinc/10/83/26/570108326.db2.gz AJCLDIFCRJWDHL-RUZDIDTESA-N 2 2 455.578 2.326 40 0 JEABLP Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)C2)nc[nH+]1 ZINC000257239864 570120274 /nfs/dbraw/zinc/12/02/74/570120274.db2.gz HRDFBMVPIKUHJX-RUZDIDTESA-N 2 2 453.587 2.363 40 0 JEABLP Cc1cncc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257270538 570129700 /nfs/dbraw/zinc/12/97/00/570129700.db2.gz MURCIAPZHDAGQV-RUZDIDTESA-N 2 2 456.562 2.343 40 0 JEABLP Cc1cncc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257270538 570129701 /nfs/dbraw/zinc/12/97/01/570129701.db2.gz MURCIAPZHDAGQV-RUZDIDTESA-N 2 2 456.562 2.343 40 0 JEABLP Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)nc[nH+]1 ZINC000257270690 570129904 /nfs/dbraw/zinc/12/99/04/570129904.db2.gz MVGOMNAGPIPLKB-VWLOTQADSA-N 2 2 453.587 2.363 40 0 JEABLP O=C1CCCN1CCOc1ccc(C[N@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307373 570140590 /nfs/dbraw/zinc/14/05/90/570140590.db2.gz SYIOBKXTPGWMEC-NDEPHWFRSA-N 2 2 478.637 2.447 40 0 JEABLP O=C1CCCN1CCOc1ccc(C[N@@H+]2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307373 570140591 /nfs/dbraw/zinc/14/05/91/570140591.db2.gz SYIOBKXTPGWMEC-NDEPHWFRSA-N 2 2 478.637 2.447 40 0 JEABLP CNc1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)nc[nH+]1 ZINC000257313954 570142742 /nfs/dbraw/zinc/14/27/42/570142742.db2.gz UUVFFNPGUBSZRF-VWLOTQADSA-N 2 2 468.602 2.031 40 0 JEABLP CNc1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCCCN4CCCC4=O)cc3)C2)[nH+]cn1 ZINC000257313954 570142743 /nfs/dbraw/zinc/14/27/43/570142743.db2.gz UUVFFNPGUBSZRF-VWLOTQADSA-N 2 2 468.602 2.031 40 0 JEABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)nc[nH+]1 ZINC000257317808 570143783 /nfs/dbraw/zinc/14/37/83/570143783.db2.gz VLGFZHHGJXTHPC-VWLOTQADSA-N 2 2 468.602 2.096 40 0 JEABLP