smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@@H+](CC(=O)Nc1ccccc1OC)Cc1c(O)ccc2cc(Br)ccc21 ZINC000003378272 194308540 /nfs/dbraw/zinc/30/85/40/194308540.db2.gz YDSOZTJVCFQMOL-UHFFFAOYSA-N 1 1 457.368 5.167 50 10 JKCAMO CCCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)ccc21 ZINC000020730828 195209918 /nfs/dbraw/zinc/20/99/18/195209918.db2.gz JMVYAJPWJVHKKI-UHFFFAOYSA-N 1 1 494.749 5.469 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3C)ccc21 ZINC000020730979 195210250 /nfs/dbraw/zinc/21/02/50/195210250.db2.gz HTNJHDIQPFNOAR-UHFFFAOYSA-N 1 1 494.749 5.387 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)ccc21 ZINC000020731047 195210286 /nfs/dbraw/zinc/21/02/86/195210286.db2.gz ZYNFTFSEHZGZQO-UHFFFAOYSA-N 1 1 485.072 5.259 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)ccc21 ZINC000020730965 195210342 /nfs/dbraw/zinc/21/03/42/195210342.db2.gz LREVWIYEIRFQFZ-UHFFFAOYSA-N 1 1 494.749 5.387 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(OCC)cc3)ccc21 ZINC000020731043 195210351 /nfs/dbraw/zinc/21/03/51/195210351.db2.gz WXVKUPMEDPTHBL-UHFFFAOYSA-N 1 1 494.680 5.004 50 10 JKCAMO Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[N@@H+](C)C4)c2)OCCN(Cc2ccccc2O)C3)s1 ZINC000014878917 525739710 /nfs/dbraw/zinc/73/97/10/525739710.db2.gz UMIADNUDFXYLEQ-NRFANRHFSA-N 1 1 478.658 5.544 50 10 JKCAMO Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[N@H+](C)C4)c2)OCCN(Cc2ccccc2O)C3)s1 ZINC000014878917 525739718 /nfs/dbraw/zinc/73/97/18/525739718.db2.gz UMIADNUDFXYLEQ-NRFANRHFSA-N 1 1 478.658 5.544 50 10 JKCAMO S=C(c1ccc(-c2ccccc2Cl)o1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020101021 526387213 /nfs/dbraw/zinc/38/72/13/526387213.db2.gz GXXXWSUZYCYYQB-UHFFFAOYSA-N 1 1 473.041 6.683 50 10 JKCAMO O=S(=O)(Nc1cccc(N2CCC([N@H+]3CCCC[C@@H]3c3ccccn3)CC2)c1)c1ccc(F)cc1 ZINC000012455007 527253769 /nfs/dbraw/zinc/25/37/69/527253769.db2.gz MFDVHPILYVVAHM-HHHXNRCGSA-N 1 1 494.636 5.218 50 10 JKCAMO O=S(=O)(Nc1cccc(N2CCC([N@H+]3CCCC[C@H]3c3ccccn3)CC2)c1)c1ccc(F)cc1 ZINC000012455010 527254004 /nfs/dbraw/zinc/25/40/04/527254004.db2.gz MFDVHPILYVVAHM-MHZLTWQESA-N 1 1 494.636 5.218 50 10 JKCAMO Cc1ccc2ccc([C@@H](Nc3cccc(C)[nH+]3)c3ccc(OCc4ccccc4)cc3)c(O)c2n1 ZINC000002094677 554038714 /nfs/dbraw/zinc/03/87/14/554038714.db2.gz GSZIEKUUOZPTTD-NDEPHWFRSA-N 1 1 461.565 6.733 50 10 JKCAMO CCOc1ccc(C(=O)c2c[nH+]c3ccccc3c2N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000002693616 554290819 /nfs/dbraw/zinc/29/08/19/554290819.db2.gz SVUIPXVKTZQFSS-UHFFFAOYSA-N 1 1 467.569 5.200 50 10 JKCAMO COc1ccc(N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(C)cc3)CC2)cc1 ZINC000002714739 554300422 /nfs/dbraw/zinc/30/04/22/554300422.db2.gz XCYSUZVLTWALIM-UHFFFAOYSA-N 1 1 475.596 5.731 50 10 JKCAMO CCOc1cc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3cccnc3c2O)ccc1OCc1ccccc1 ZINC000006387486 554532906 /nfs/dbraw/zinc/53/29/06/554532906.db2.gz YDDQFFMMAYWFAQ-GDLZYMKVSA-N 1 1 491.591 6.823 50 10 JKCAMO CC[NH+](CC)c1ccc(NC=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000009009006 554862987 /nfs/dbraw/zinc/86/29/87/554862987.db2.gz ODDXPNMDVQBULC-UHFFFAOYSA-N 1 1 470.598 5.194 50 10 JKCAMO C[C@@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCC[N@@H+](C)C3CCCCC3)cc2)C1 ZINC000009406204 555166206 /nfs/dbraw/zinc/16/62/06/555166206.db2.gz HXGJWRRFJNOGJV-HSZRJFAPSA-N 1 1 469.673 6.263 50 10 JKCAMO COc1ccc(N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)cc1 ZINC000009531173 555326111 /nfs/dbraw/zinc/32/61/11/555326111.db2.gz WCWBXSYPODZQFG-UHFFFAOYSA-N 1 1 479.559 5.562 50 10 JKCAMO CC[NH+]1CCN(c2cc(Nc3c(C)cc(C)cc3C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009612338 555445115 /nfs/dbraw/zinc/44/51/15/555445115.db2.gz ZAALSBVTZDNIAP-UHFFFAOYSA-N 1 1 466.585 5.850 50 10 JKCAMO Cc1cc(C)c(Nc2cc(N3CC[NH+](C)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c(C)c1 ZINC000009612333 555445158 /nfs/dbraw/zinc/44/51/58/555445158.db2.gz MVPZWGMLXUOKOB-UHFFFAOYSA-N 1 1 452.558 5.460 50 10 JKCAMO Cc1ccc(/C=C2\SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1 ZINC000013551660 555492036 /nfs/dbraw/zinc/49/20/36/555492036.db2.gz UYOMLJABEYTILU-QQTULTPQSA-N 1 1 453.611 5.373 50 10 JKCAMO O=C1N=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S/C1=C/c1ccccc1Cl ZINC000022242144 555895681 /nfs/dbraw/zinc/89/56/81/555895681.db2.gz SJAQQELWRMPPTH-LYBHJNIJSA-N 1 1 474.029 5.718 50 10 JKCAMO COc1ccc(/C=C2/SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1 ZINC000022242189 555895807 /nfs/dbraw/zinc/89/58/07/555895807.db2.gz JTLRYDMEPRVPIB-LKUDQCMESA-N 1 1 469.610 5.073 50 10 JKCAMO CC[N@H+]1CCC[C@@H]1CNC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023437354 556058498 /nfs/dbraw/zinc/05/84/98/556058498.db2.gz GQBRBPRCHDEGDG-XMMPIXPASA-N 1 1 477.674 5.408 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914324 556178279 /nfs/dbraw/zinc/17/82/79/556178279.db2.gz DPIKTWLSFCQEBK-VWLOTQADSA-N 1 1 478.434 5.045 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2cccc(Br)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914467 556178708 /nfs/dbraw/zinc/17/87/08/556178708.db2.gz DRFWFKURKCYSFS-VWLOTQADSA-N 1 1 478.434 5.045 50 10 JKCAMO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Br)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914581 556179013 /nfs/dbraw/zinc/17/90/13/556179013.db2.gz XYYGDHCDOAYILT-RUZDIDTESA-N 1 1 478.434 5.045 50 10 JKCAMO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017112858 556217645 /nfs/dbraw/zinc/21/76/45/556217645.db2.gz GSLYEMVSCFRNAF-GDLZYMKVSA-N 1 1 484.688 5.343 50 10 JKCAMO CN(C)c1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000025577977 556224093 /nfs/dbraw/zinc/22/40/93/556224093.db2.gz HHRBSXWNMOTCSX-LOSJGSFVSA-N 1 1 490.394 5.864 50 10 JKCAMO CC(C)c1ccc2c(c1)[C@@H]([NH+]1CCN(CCC3OCCO3)CC1)Cc1ccc(F)cc1S2 ZINC000019359916 556345238 /nfs/dbraw/zinc/34/52/38/556345238.db2.gz IQBYKZJJFMWOSQ-QHCPKHFHSA-N 1 1 456.627 5.078 50 10 JKCAMO Cc1oc2ccc(O)c(C[N@@H+](C)Cc3ccccc3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008612193 562947913 /nfs/dbraw/zinc/94/79/13/562947913.db2.gz CIATVCCPFKNCHK-UHFFFAOYSA-N 1 1 468.475 6.350 50 10 aggregator JKCAMO CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCN(c3ccccc3F)CC1)c(O)c1ccccc21 ZINC000054114209 569589305 /nfs/dbraw/zinc/58/93/05/569589305.db2.gz AISKLMLOLDVWGC-UHFFFAOYSA-N 1 1 462.521 5.238 50 10 JKCAMO Cc1oc2ccc(O)c(C[N@@H+](C)C3CCN(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717865 569596872 /nfs/dbraw/zinc/59/68/72/569596872.db2.gz RETLMZFEIXKONJ-UHFFFAOYSA-N 1 1 475.511 5.244 50 10 JKCAMO Cc1oc2ccc(O)c(C[N@H+](C)C3CCN(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008717865 569596873 /nfs/dbraw/zinc/59/68/73/569596873.db2.gz RETLMZFEIXKONJ-UHFFFAOYSA-N 1 1 475.511 5.244 50 10 JKCAMO CCOC(=O)c1c(C[NH+](C)C)n(C2CCCCC2)c2cc(-c3cccnc3)c([O-])c(C[NH+](C)C)c21 ZINC000085393749 569710145 /nfs/dbraw/zinc/71/01/45/569710145.db2.gz PYZLQEUIVYJCKO-UHFFFAOYSA-N 1 1 478.637 5.214 50 10 JKCAMO COc1ccc(C[N@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000169677834 569868922 /nfs/dbraw/zinc/86/89/22/569868922.db2.gz MGGHMKGIPGUTCD-XTEPFMGCSA-N 1 1 472.629 5.476 50 10 JKCAMO CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=NN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000252678920 570094190 /nfs/dbraw/zinc/09/41/90/570094190.db2.gz HQKLNWNFPBAZAE-UHFFFAOYSA-N 1 1 497.599 5.759 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3C)ccc21 ZINC000020730988 195210355 /nfs/dbraw/zinc/21/03/55/195210355.db2.gz JFHNANWFQWORSC-UHFFFAOYSA-N 1 1 480.722 5.079 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3c(C)cccc3C)ccc21 ZINC000020730956 195210362 /nfs/dbraw/zinc/21/03/62/195210362.db2.gz IUPNYCGLJMZWIW-UHFFFAOYSA-N 1 1 494.749 5.387 50 10 JKCAMO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(OC)cc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022810542 521402135 /nfs/dbraw/zinc/40/21/35/521402135.db2.gz MNJLDTWIVWQWOM-SANMLTNESA-N 1 1 488.584 5.122 50 10 JKCAMO C[N@@H+](CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)C1CCCCC1 ZINC000033031575 522860794 /nfs/dbraw/zinc/86/07/94/522860794.db2.gz UAEQUHLFBJEZFJ-UHFFFAOYSA-N 1 1 469.673 6.408 50 10 JKCAMO COc1ccc(-n2c(C)c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2-c2ccccc2)c(OC)c1 ZINC000016531768 523310935 /nfs/dbraw/zinc/31/09/35/523310935.db2.gz JLFXNWIMGRGRDV-UHFFFAOYSA-N 1 1 495.623 5.428 50 10 JKCAMO COc1ccc(Cl)cc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000022419178 524235180 /nfs/dbraw/zinc/23/51/80/524235180.db2.gz SJRRZKATGMPPFE-VWLOTQADSA-N 1 1 479.024 5.336 50 10 JKCAMO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCC[N@H+]4CCCC[C@H]4C)cc2)CCCCC3)c1 ZINC000033114819 525712310 /nfs/dbraw/zinc/71/23/10/525712310.db2.gz PBKZAUSGMMGCAH-HSZRJFAPSA-N 1 1 485.672 6.026 50 10 JKCAMO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@@H+](Cc3ccccc3)C(C)C)cc1)CC[C@@H](C)C2 ZINC000009151463 554938735 /nfs/dbraw/zinc/93/87/35/554938735.db2.gz GCSVTQGCQGPAKM-HSZRJFAPSA-N 1 1 457.662 5.941 50 10 JKCAMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCC4)cc2)C1 ZINC000009406143 555166090 /nfs/dbraw/zinc/16/60/90/555166090.db2.gz KNKOWDRRNBMKKH-PSWAGMNNSA-N 1 1 469.673 6.121 50 10 JKCAMO CC[NH+]1CCN(c2cc(Nc3cc(C)ccc3C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009612307 555445200 /nfs/dbraw/zinc/44/52/00/555445200.db2.gz QVJATAZOQCLGIP-UHFFFAOYSA-N 1 1 452.558 5.542 50 10 JKCAMO CC[N@H+]1CCC[C@H]1CNC(=O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 ZINC000023428055 556054687 /nfs/dbraw/zinc/05/46/87/556054687.db2.gz OTWJCEILHGYTEI-DEOSSOPVSA-N 1 1 466.025 5.339 50 10 JKCAMO CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000015947084 556084682 /nfs/dbraw/zinc/08/46/82/556084682.db2.gz SOAMVBUSIGFCMX-HSZRJFAPSA-N 1 1 468.022 5.893 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914182 556177898 /nfs/dbraw/zinc/17/78/98/556177898.db2.gz KHAXQMLMJLVLIC-DEOSSOPVSA-N 1 1 451.973 5.075 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914182 556177900 /nfs/dbraw/zinc/17/79/00/556177900.db2.gz KHAXQMLMJLVLIC-DEOSSOPVSA-N 1 1 451.973 5.075 50 10 JKCAMO CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000017113551 556218303 /nfs/dbraw/zinc/21/83/03/556218303.db2.gz MAKVDYHMPRBPPI-NDEPHWFRSA-N 1 1 457.618 5.069 50 10 JKCAMO Oc1ccccc1CN1CC[N@@H+](Cc2ccccc2O)C1c1c2ccccc2cc2ccccc21 ZINC000019320470 556341434 /nfs/dbraw/zinc/34/14/34/556341434.db2.gz KQWPIYDKPLXLCW-UHFFFAOYSA-N 1 1 460.577 6.421 50 10 JKCAMO Cc1ccc2ccc([C@@H](Nc3cccc(C)[nH+]3)c3cccc(OCc4ccccc4)c3)c(O)c2n1 ZINC000008452919 562939470 /nfs/dbraw/zinc/93/94/70/562939470.db2.gz IOTRZXZUAZMJBV-NDEPHWFRSA-N 1 1 461.565 6.733 50 10 JKCAMO COc1cccc([C@H]2C[N@@H+](Cc3ccccc3O)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698930 569648145 /nfs/dbraw/zinc/64/81/45/569648145.db2.gz KURKGBICOBFNCT-LBNVMWSVSA-N 1 1 490.619 5.554 50 10 JKCAMO COc1cccc([C@H]2C[N@@H+](Cc3ccccc3O)C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698931 569648262 /nfs/dbraw/zinc/64/82/62/569648262.db2.gz KURKGBICOBFNCT-LEAFIULHSA-N 1 1 490.619 5.554 50 10 JKCAMO COc1ccc(C[N@H+]2C[C@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000034699105 569648512 /nfs/dbraw/zinc/64/85/12/569648512.db2.gz MGGHMKGIPGUTCD-IXCJQBJRSA-N 1 1 472.629 5.476 50 10 JKCAMO COc1cccc([C@H]2C[N@@H+](Cc3ccc(N(C)C)cc3)C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740290 569655371 /nfs/dbraw/zinc/65/53/71/569655371.db2.gz SMMSLVQICRDVMU-LBNVMWSVSA-N 1 1 465.682 5.117 50 10 JKCAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3O)C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000105041390 569851597 /nfs/dbraw/zinc/85/15/97/569851597.db2.gz KURKGBICOBFNCT-NAKRPHOHSA-N 1 1 490.619 5.554 50 10 JKCAMO O=C(c1ccccc1)N(C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1ccccc1)C1CCCCC1 ZINC000105042567 569851904 /nfs/dbraw/zinc/85/19/04/569851904.db2.gz GPVFGARUZLYJPS-YTMVLYRLSA-N 1 1 468.641 6.083 50 10 JKCAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000105050267 569852510 /nfs/dbraw/zinc/85/25/10/569852510.db2.gz SMMSLVQICRDVMU-NAKRPHOHSA-N 1 1 465.682 5.117 50 10 JKCAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325611 570064237 /nfs/dbraw/zinc/06/42/37/570064237.db2.gz BICDHMAHUFEJJV-AHWVRZQESA-N 1 1 460.593 5.545 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3cc(C)cc(C)c3)ccc21 ZINC000020730984 195210270 /nfs/dbraw/zinc/21/02/70/195210270.db2.gz SEZSKSQGNQZQQJ-UHFFFAOYSA-N 1 1 494.749 5.387 50 10 JKCAMO CCCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(CC)cc3)ccc21 ZINC000020730896 195210369 /nfs/dbraw/zinc/21/03/69/195210369.db2.gz UZWMISNDAQOHQZ-UHFFFAOYSA-N 1 1 492.708 5.558 50 10 JKCAMO CCN1CC[NH+]([C@@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000021486904 195302782 /nfs/dbraw/zinc/30/27/82/195302782.db2.gz PYNLPDWSPAICBQ-SANMLTNESA-N 1 1 451.699 5.780 50 10 JKCAMO Cc1ccc([C@@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021486985 195302918 /nfs/dbraw/zinc/30/29/18/195302918.db2.gz LQZZQBJSHATSSZ-SANMLTNESA-N 1 1 461.968 5.953 50 10 JKCAMO CCOc1ccc(/C=C2\SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1 ZINC000012464083 520852811 /nfs/dbraw/zinc/85/28/11/520852811.db2.gz PTGYDDMSWIVKDJ-QLYXXIJNSA-N 1 1 483.637 5.463 50 10 JKCAMO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(C)cc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022810523 521401842 /nfs/dbraw/zinc/40/18/42/521401842.db2.gz OVIQPWKDDJYIAB-AREMUKBSSA-N 1 1 472.585 5.422 50 10 JKCAMO COc1ccc(C[N@@H+](C)C2CCN(c3cccc(NC(=O)c4ccccc4OC)c3)CC2)cc1OC ZINC000014888452 524001792 /nfs/dbraw/zinc/00/17/92/524001792.db2.gz VNBOQNMDMNXHRF-UHFFFAOYSA-N 1 1 489.616 5.066 50 10 JKCAMO Cc1cnc(SCc2cccnc2)nc1[C@H]1CCC[N@H+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000012243678 526103564 /nfs/dbraw/zinc/10/35/64/526103564.db2.gz RFRUUHRDEUGUFJ-LNJOJYBOSA-N 1 1 459.663 5.431 50 10 JKCAMO 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CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325612 570064261 /nfs/dbraw/zinc/06/42/61/570064261.db2.gz BICDHMAHUFEJJV-RSXGOPAZSA-N 1 1 460.593 5.545 50 10 JKCAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000248127770 570074808 /nfs/dbraw/zinc/07/48/08/570074808.db2.gz PGBVOJMCNYLRAG-OFSOJUDTSA-N 1 1 487.663 5.906 50 10 JKCAMO CCCN(CCC)c1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](Cc2ccccc2)C4)cc1 ZINC000004091842 194376848 /nfs/dbraw/zinc/37/68/48/194376848.db2.gz ASIBNNBAKZAZLU-AREMUKBSSA-N 1 1 474.674 5.787 50 10 JKCAMO CCCN(CCC)c1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](Cc2ccccc2)C4)cc1 ZINC000004091842 194376851 /nfs/dbraw/zinc/37/68/51/194376851.db2.gz ASIBNNBAKZAZLU-AREMUKBSSA-N 1 1 474.674 5.787 50 10 JKCAMO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@H+]3CCCC[C@H]3c3ccccn3)CC2)c1 ZINC000012726885 195097582 /nfs/dbraw/zinc/09/75/82/195097582.db2.gz ATKIUZPHGJYWON-MHZLTWQESA-N 1 1 470.617 5.539 50 10 JKCAMO CCCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)ccc21 ZINC000020730865 195209856 /nfs/dbraw/zinc/20/98/56/195209856.db2.gz HPOSEAKVERLUOF-UHFFFAOYSA-N 1 1 494.749 5.469 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)ccc21 ZINC000020730999 195210312 /nfs/dbraw/zinc/21/03/12/195210312.db2.gz AXDUTUIUWAXINS-UHFFFAOYSA-N 1 1 480.722 5.079 50 10 JKCAMO CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(CC)cc3)ccc21 ZINC000020731032 195210330 /nfs/dbraw/zinc/21/03/30/195210330.db2.gz WLVAMPGCIWPSJY-UHFFFAOYSA-N 1 1 478.681 5.168 50 10 JKCAMO CCN1CC[NH+](CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000020902541 195241624 /nfs/dbraw/zinc/24/16/24/195241624.db2.gz BCAFTILSCHAILW-UHFFFAOYSA-N 1 1 484.688 5.171 50 10 JKCAMO Cc1ccc([C@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021486984 195302723 /nfs/dbraw/zinc/30/27/23/195302723.db2.gz LQZZQBJSHATSSZ-AREMUKBSSA-N 1 1 461.968 5.953 50 10 JKCAMO CCCCC(=O)OCCCN1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 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477.564 6.433 50 10 JKCAMO COc1ccc(OC)c(/C=C2/SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)c1 ZINC000022242195 555895775 /nfs/dbraw/zinc/89/57/75/555895775.db2.gz NKIPXJWEFVEOOG-LHLOQNFPSA-N 1 1 499.636 5.081 50 10 JKCAMO CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2Cl)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914177 556177909 /nfs/dbraw/zinc/17/79/09/556177909.db2.gz KHAXQMLMJLVLIC-XMMPIXPASA-N 1 1 451.973 5.075 50 10 JKCAMO CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2Cl)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914177 556177912 /nfs/dbraw/zinc/17/79/12/556177912.db2.gz KHAXQMLMJLVLIC-XMMPIXPASA-N 1 1 451.973 5.075 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914343 556178306 /nfs/dbraw/zinc/17/83/06/556178306.db2.gz FWJUKSJROFUWJW-VWLOTQADSA-N 1 1 467.535 5.301 50 10 JKCAMO CN(C)c1ccc([C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914479 556178524 /nfs/dbraw/zinc/17/85/24/556178524.db2.gz JMNGLPHPUWEGSU-RUZDIDTESA-N 1 1 467.535 5.301 50 10 JKCAMO CC(C)c1ccc2c(c1)[C@H]([NH+]1CCN(CCC3OCCO3)CC1)Cc1ccc(F)cc1S2 ZINC000019802408 556378740 /nfs/dbraw/zinc/37/87/40/556378740.db2.gz IQBYKZJJFMWOSQ-HSZRJFAPSA-N 1 1 456.627 5.078 50 10 JKCAMO Cc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3ccc(OCc4ccccc4)cc3)c(O)c2n1 ZINC000008452907 569591171 /nfs/dbraw/zinc/59/11/71/569591171.db2.gz GSZIEKUUOZPTTD-MUUNZHRXSA-N 1 1 461.565 6.733 50 10 JKCAMO CN(C)c1ccc(C[N@H+]2CCCN(c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cn3)CC2)cc1 ZINC000034681630 569643329 /nfs/dbraw/zinc/64/33/29/569643329.db2.gz PBQFLDGGCQTUNE-UHFFFAOYSA-N 1 1 485.676 5.410 50 10 JKCAMO COc1ccc(C[N@H+]2C[C@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3ccccc3C)C2)c(O)c1 ZINC000034698773 569647948 /nfs/dbraw/zinc/64/79/48/569647948.db2.gz RBCQXDXZUXKJRS-YWEHKCAJSA-N 1 1 490.619 5.615 50 10 JKCAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000034699025 569648229 /nfs/dbraw/zinc/64/82/29/569648229.db2.gz PGBVOJMCNYLRAG-POURPWNDSA-N 1 1 487.663 5.906 50 10 JKCAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740457 569655423 /nfs/dbraw/zinc/65/54/23/569655423.db2.gz RSXIPGSCBFFSBO-SHQCIBLASA-N 1 1 453.646 5.248 50 10 JKCAMO CCC[C@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCC[N@@H+](Cc3ccccc3O)CC2)n1 ZINC000035926119 569729367 /nfs/dbraw/zinc/72/93/67/569729367.db2.gz AKJFHYYVKRAZNL-NRFANRHFSA-N 1 1 470.621 5.137 50 10 JKCAMO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)C[N@H+]3Cc3ccccc3O)ccc2s1 ZINC000299796802 570177327 /nfs/dbraw/zinc/17/73/27/570177327.db2.gz SDBOBLFWJTTZBH-GGAORHGYSA-N 1 1 493.629 5.823 50 10 JKCAMO Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@@H+](Cc3ccccc3)C(C)C)cc1)CC[C@H](C)C2 ZINC000009151462 194568092 /nfs/dbraw/zinc/56/80/92/194568092.db2.gz GCSVTQGCQGPAKM-QHCPKHFHSA-N 1 1 457.662 5.941 50 10 JKCAMO CCC[N@@H+](CC(=O)Nc1c(Br)cc(C)cc1Br)Cc1ccccc1O ZINC000058251426 195375152 /nfs/dbraw/zinc/37/51/52/195375152.db2.gz KIDACDNTYIXUTJ-UHFFFAOYSA-N 1 1 470.205 5.076 50 10 JKCAMO CCCCC(=O)OCCCN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 ZINC000022789143 519916746 /nfs/dbraw/zinc/91/67/46/519916746.db2.gz VVQMYCRUIRWEPR-XMMPIXPASA-N 1 1 468.663 5.185 50 10 JKCAMO CCCCOc1ccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022419207 520887347 /nfs/dbraw/zinc/88/73/47/520887347.db2.gz NXFQMCVXPUIIKT-LJAQVGFWSA-N 1 1 486.660 5.853 50 10 JKCAMO COc1ccc(O)c(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881810 524743489 /nfs/dbraw/zinc/74/34/89/524743489.db2.gz ODYRJXNQBAWDLB-QFIPXVFZSA-N 1 1 452.558 5.299 50 10 JKCAMO Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCC[N@H+](Cc1cc(Cl)ccc1O)C2 ZINC000012281360 525002912 /nfs/dbraw/zinc/00/29/12/525002912.db2.gz KOLZXFMFWYHYOL-QHCPKHFHSA-N 1 1 465.977 5.583 50 10 JKCAMO Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCC[N@@H+](Cc1cc(Cl)ccc1O)C2 ZINC000012281360 525002924 /nfs/dbraw/zinc/00/29/24/525002924.db2.gz KOLZXFMFWYHYOL-QHCPKHFHSA-N 1 1 465.977 5.583 50 10 JKCAMO O=C1N=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S/C1=C/c1ccc(Cl)cc1 ZINC000033350000 527045020 /nfs/dbraw/zinc/04/50/20/527045020.db2.gz YFEMQANTZKOQFD-LYBHJNIJSA-N 1 1 474.029 5.718 50 10 JKCAMO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000002420927 554198283 /nfs/dbraw/zinc/19/82/83/554198283.db2.gz VNDRKTXYLQGOEN-ZRJLEYOISA-N 1 1 470.057 5.493 50 10 JKCAMO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009282631 555052393 /nfs/dbraw/zinc/05/23/93/555052393.db2.gz VNDRKTXYLQGOEN-IEUSDUHPSA-N 1 1 470.057 5.493 50 10 JKCAMO C[C@@H]1C[C@H](C)C[N@H+](CCNc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641321 555351685 /nfs/dbraw/zinc/35/16/85/555351685.db2.gz OHXBYGDQJUEMND-KDURUIRLSA-N 1 1 458.606 5.419 50 10 JKCAMO C[C@@H]1C[C@H](C)C[N@H+](CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641513 555352102 /nfs/dbraw/zinc/35/21/02/555352102.db2.gz ICACSFAJLUEXLS-BGYRXZFFSA-N 1 1 472.633 5.809 50 10 JKCAMO CCOC(=O)c1cccc(Nc2cc(N3CC[NH+](CC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000009780348 555500100 /nfs/dbraw/zinc/50/01/00/555500100.db2.gz CGVKYCYRTIWGQV-UHFFFAOYSA-N 1 1 496.567 5.101 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2C(F)(F)F)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665232 555941557 /nfs/dbraw/zinc/94/15/57/555941557.db2.gz BDAFMTQPEXJQPP-SANMLTNESA-N 1 1 496.577 5.065 50 10 JKCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000023181615 556028045 /nfs/dbraw/zinc/02/80/45/556028045.db2.gz DXIFPKQYJNOTNU-MHECFPHRSA-N 1 1 470.038 5.092 50 10 JKCAMO CC[N@H+]1CCC[C@@H]1CNC(=O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 ZINC000023428050 556054711 /nfs/dbraw/zinc/05/47/11/556054711.db2.gz OTWJCEILHGYTEI-XMMPIXPASA-N 1 1 466.025 5.339 50 10 JKCAMO CCN(CC[N@@H+](C)CC)C(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023438294 556059149 /nfs/dbraw/zinc/05/91/49/556059149.db2.gz CQTMSCXSWJBWEP-UHFFFAOYSA-N 1 1 479.690 5.608 50 10 JKCAMO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000015947305 556085266 /nfs/dbraw/zinc/08/52/66/556085266.db2.gz YAIWIHZECDHRQK-QFIPXVFZSA-N 1 1 453.995 5.505 50 10 JKCAMO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(C)cc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000024303260 556128888 /nfs/dbraw/zinc/12/88/88/556128888.db2.gz IJYZTZLQIZHYNB-RUZDIDTESA-N 1 1 459.542 5.507 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016913999 556177425 /nfs/dbraw/zinc/17/74/25/556177425.db2.gz DCZOQFUGOXCDJN-TXDHVUEDSA-N 1 1 457.662 5.185 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2Br)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914586 556179022 /nfs/dbraw/zinc/17/90/22/556179022.db2.gz XYYGDHCDOAYILT-VWLOTQADSA-N 1 1 478.434 5.045 50 10 JKCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017112860 556217678 /nfs/dbraw/zinc/21/76/78/556217678.db2.gz GSLYEMVSCFRNAF-LJAQVGFWSA-N 1 1 484.688 5.343 50 10 JKCAMO CN(C)c1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 ZINC000025577987 556224078 /nfs/dbraw/zinc/22/40/78/556224078.db2.gz HHRBSXWNMOTCSX-DQEYMECFSA-N 1 1 490.394 5.864 50 10 JKCAMO CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1OCC ZINC000017315449 556257381 /nfs/dbraw/zinc/25/73/81/556257381.db2.gz YJJISXKROZJMHZ-HHHXNRCGSA-N 1 1 487.644 5.079 50 10 JKCAMO CC(C)c1ccc2c(c1)[C@H](N1CC[NH+](CCc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370884 556347022 /nfs/dbraw/zinc/34/70/22/556347022.db2.gz YBYSHTNOYRLRBN-HHHXNRCGSA-N 1 1 478.652 6.697 50 10 JKCAMO COC(=O)c1[nH]c2ccccc2c1/N=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019708188 556361291 /nfs/dbraw/zinc/36/12/91/556361291.db2.gz UKQXDZDAXYJOQM-QVIHXGFCSA-N 1 1 453.546 5.360 50 10 JKCAMO COc1ccc(C[N@@H+]2C[C@@H](c3ccccc3C)[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)C2)c(O)c1 ZINC000034698772 569647961 /nfs/dbraw/zinc/64/79/61/569647961.db2.gz RBCQXDXZUXKJRS-UFHPHHKVSA-N 1 1 490.619 5.615 50 10 JKCAMO Oc1ccccc1C[N@H+]1CCCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n32)CC1 ZINC000034707931 569650032 /nfs/dbraw/zinc/65/00/32/569650032.db2.gz WJBZBOYOFWZZOK-UHFFFAOYSA-N 1 1 491.039 5.397 50 10 JKCAMO CCOc1ccc(C(=O)c2c[nH+]c3ccc(OC)cc3c2N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000036370368 569773331 /nfs/dbraw/zinc/77/33/31/569773331.db2.gz RNNWVSKCBPRUNH-UHFFFAOYSA-N 1 1 497.595 5.208 50 10 JKCAMO COc1ccc(C[N@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000105042541 569851927 /nfs/dbraw/zinc/85/19/27/569851927.db2.gz MGGHMKGIPGUTCD-XCZPVHLTSA-N 1 1 472.629 5.476 50 10 JKCAMO O=C(c1ccccc1)N(C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000169679830 569869936 /nfs/dbraw/zinc/86/99/36/569869936.db2.gz GPVFGARUZLYJPS-LMSSTIIKSA-N 1 1 468.641 6.083 50 10 JKCAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248136105 570075223 /nfs/dbraw/zinc/07/52/23/570075223.db2.gz RSXIPGSCBFFSBO-SQHAQQRYSA-N 1 1 453.646 5.248 50 10 JKCAMO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000252182587 570079761 /nfs/dbraw/zinc/07/97/61/570079761.db2.gz QGPIZOQEGOUCIZ-WOJBJXKFSA-N 1 1 476.617 5.620 50 10 biogenic JKCAMO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000252182587 570079762 /nfs/dbraw/zinc/07/97/62/570079762.db2.gz QGPIZOQEGOUCIZ-WOJBJXKFSA-N 1 1 476.617 5.620 50 10 biogenic JKCAMO CCCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3C)ccc21 ZINC000020730844 195209886 /nfs/dbraw/zinc/20/98/86/195209886.db2.gz HAFQAODVGIWKJF-UHFFFAOYSA-N 1 1 494.749 5.469 50 10 JKCAMO CCCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(C)c(C)c3)ccc21 ZINC000020731554 195210655 /nfs/dbraw/zinc/21/06/55/195210655.db2.gz KXORJGHNOKTOOY-UHFFFAOYSA-N 1 1 492.708 5.613 50 10 JKCAMO CCOc1ccccc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000022419197 521541264 /nfs/dbraw/zinc/54/12/64/521541264.db2.gz ZQPWAACKRIEMAT-SANMLTNESA-N 1 1 458.606 5.072 50 10 JKCAMO CCOc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000022419194 521542490 /nfs/dbraw/zinc/54/24/90/521542490.db2.gz ZQPWAACKRIEMAT-AREMUKBSSA-N 1 1 458.606 5.072 50 10 JKCAMO COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000022419174 524236701 /nfs/dbraw/zinc/23/67/01/524236701.db2.gz SJRRZKATGMPPFE-RUZDIDTESA-N 1 1 479.024 5.336 50 10 JKCAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881809 524738776 /nfs/dbraw/zinc/73/87/76/524738776.db2.gz ODYRJXNQBAWDLB-JOCHJYFZSA-N 1 1 452.558 5.299 50 10 JKCAMO COc1ccc(OC)c(-n2c(C)c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2-c2ccccc2)c1 ZINC000016531823 524794792 /nfs/dbraw/zinc/79/47/92/524794792.db2.gz NJRJTLOPVLGHSI-UHFFFAOYSA-N 1 1 495.623 5.428 50 10 JKCAMO Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCC[N@H+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000012243677 526103751 /nfs/dbraw/zinc/10/37/51/526103751.db2.gz RFRUUHRDEUGUFJ-GGXQVSFTSA-N 1 1 459.663 5.431 50 10 JKCAMO Oc1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000041585330 526353499 /nfs/dbraw/zinc/35/34/99/526353499.db2.gz OIUJXMRGPGKRFX-UHFFFAOYSA-N 1 1 473.882 5.593 50 10 JKCAMO COc1ccc(N2CCN(c3[nH+]cnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1 ZINC000002714304 554300074 /nfs/dbraw/zinc/30/00/74/554300074.db2.gz SQQDGSZCEPKKSG-UHFFFAOYSA-N 1 1 475.596 5.731 50 10 JKCAMO COc1ccc(OC)c(/C=C2\SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)c1 ZINC000009065167 554884921 /nfs/dbraw/zinc/88/49/21/554884921.db2.gz NKIPXJWEFVEOOG-QOMWVZHYSA-N 1 1 499.636 5.081 50 10 JKCAMO COc1ccc(/C=C2\SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1OC ZINC000009065209 554885015 /nfs/dbraw/zinc/88/50/15/554885015.db2.gz PUAGBDQLGKMIBQ-QOMWVZHYSA-N 1 1 499.636 5.081 50 10 JKCAMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406135 555166038 /nfs/dbraw/zinc/16/60/38/555166038.db2.gz XPLCKLMLXPGUMD-HHHXNRCGSA-N 1 1 469.673 6.408 50 10 JKCAMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406153 555166042 /nfs/dbraw/zinc/16/60/42/555166042.db2.gz UYIPFDHRAPLPSW-PSWAGMNNSA-N 1 1 469.673 6.406 50 10 JKCAMO C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCC[N@@H+](C)C3CCCCC3)cc2)C1 ZINC000009406205 555166182 /nfs/dbraw/zinc/16/61/82/555166182.db2.gz HXGJWRRFJNOGJV-QHCPKHFHSA-N 1 1 469.673 6.263 50 10 JKCAMO CC[N@H+]1CCC[C@H]1CNC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023437358 556058643 /nfs/dbraw/zinc/05/86/43/556058643.db2.gz GQBRBPRCHDEGDG-DEOSSOPVSA-N 1 1 477.674 5.408 50 10 JKCAMO CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C(C)C)C4)c1O ZINC000015947080 556084715 /nfs/dbraw/zinc/08/47/15/556084715.db2.gz SCWKDRBFXMBMNM-GOSISDBHSA-N 1 1 456.395 5.355 50 10 JKCAMO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914339 556178356 /nfs/dbraw/zinc/17/83/56/556178356.db2.gz FWJUKSJROFUWJW-RUZDIDTESA-N 1 1 467.535 5.301 50 10 JKCAMO 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CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCN(c3ccc(F)cc3)CC1)c(O)c1ccccc21 ZINC000054114397 569589276 /nfs/dbraw/zinc/58/92/76/569589276.db2.gz FUWPOGBSXUCWEL-UHFFFAOYSA-N 1 1 462.521 5.238 50 10 JKCAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000034699024 569648170 /nfs/dbraw/zinc/64/81/70/569648170.db2.gz PGBVOJMCNYLRAG-BHBYDHKZSA-N 1 1 487.663 5.906 50 10 JKCAMO COc1ccc(C[N@H+]2C[C@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c(O)c1 ZINC000034699279 569648522 /nfs/dbraw/zinc/64/85/22/569648522.db2.gz DZZTVTKMXITLTI-LEAFIULHSA-N 1 1 476.592 5.113 50 10 JKCAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740456 569655311 /nfs/dbraw/zinc/65/53/11/569655311.db2.gz RSXIPGSCBFFSBO-RPLLCQBOSA-N 1 1 453.646 5.248 50 10 JKCAMO COc1cccc([C@H]2C[N@@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740291 569655367 /nfs/dbraw/zinc/65/53/67/569655367.db2.gz SMMSLVQICRDVMU-LEAFIULHSA-N 1 1 465.682 5.117 50 10 JKCAMO 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CCCN1CCCc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(C)c3)ccc21 ZINC000020730994 195210274 /nfs/dbraw/zinc/21/02/74/195210274.db2.gz XYFIZCOAFPBBCG-UHFFFAOYSA-N 1 1 494.749 5.387 50 10 JKCAMO CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCC(Cc3ccccc3)CC1)c(O)c1ccccc21 ZINC000021486771 195302833 /nfs/dbraw/zinc/30/28/33/195302833.db2.gz NEVVVCMXOMYIIW-UHFFFAOYSA-N 1 1 457.570 6.231 50 10 JKCAMO CCN1CC[NH+]([C@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000021486905 195302880 /nfs/dbraw/zinc/30/28/80/195302880.db2.gz PYNLPDWSPAICBQ-AREMUKBSSA-N 1 1 451.699 5.780 50 10 JKCAMO CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022419120 522241818 /nfs/dbraw/zinc/24/18/18/522241818.db2.gz RVUFBEXOABUQMV-RUZDIDTESA-N 1 1 483.443 5.981 50 10 JKCAMO C[N@@H+](CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)Cc1ccccc1 ZINC000033031566 522765064 /nfs/dbraw/zinc/76/50/64/522765064.db2.gz SVGJWQKRJJNEHS-UHFFFAOYSA-N 1 1 491.679 6.665 50 10 JKCAMO 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JKCAMO