smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000021886894 522852580 /nfs/dbraw/zinc/85/25/80/522852580.db2.gz ULXAUWDETZHRSJ-DEOSSOPVSA-N 1 2 439.556 2.890 50 10 IFCALO COc1cccc([C@H]2[NH2+][C@@H](c3cccc(OC)c3O)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])c1O ZINC000012384073 524186445 /nfs/dbraw/zinc/18/64/45/524186445.db2.gz ZTPKNMMKKOGLOR-OBMJPTGESA-N 1 2 447.444 2.817 50 10 IFCALO CCOc1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000020025315 556967399 /nfs/dbraw/zinc/96/73/99/556967399.db2.gz GGOIWHVMLVAWGB-JWGURIENSA-N 1 2 448.523 2.806 50 10 IFCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1 ZINC000023109645 557004212 /nfs/dbraw/zinc/00/42/12/557004212.db2.gz FEASKJVKZUJPBY-XDJHFCHBSA-N 1 2 443.550 2.672 50 10 IFCALO COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCCn2cc[nH+]c2)C1=O ZINC000009187673 562967994 /nfs/dbraw/zinc/96/79/94/562967994.db2.gz WFNINZKWWGKZRR-LGMDPLHJSA-N 1 2 430.555 2.690 50 10 IFCALO CN(C)c1ccc(CNC(=O)C2CCN(c3cc(N4CCSCC4)nc[nH+]3)CC2)cc1 ZINC000065237201 569119663 /nfs/dbraw/zinc/11/96/63/569119663.db2.gz MHOWZSFNAFGSBM-UHFFFAOYSA-N 1 2 440.617 2.629 50 10 IFCALO CN(C)c1ccc(CNC(=O)C2CCN(c3cc(N4CCSCC4)[nH+]cn3)CC2)cc1 ZINC000065237201 569119665 /nfs/dbraw/zinc/11/96/65/569119665.db2.gz MHOWZSFNAFGSBM-UHFFFAOYSA-N 1 2 440.617 2.629 50 10 IFCALO COc1ccc(N2CC[NH+](CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000057355028 569431506 /nfs/dbraw/zinc/43/15/06/569431506.db2.gz WNFHGJWUBJGNDZ-JOCHJYFZSA-N 1 2 437.540 2.952 50 10 IFCALO CN(C)c1ccc(CNC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057607686 569440168 /nfs/dbraw/zinc/44/01/68/569440168.db2.gz OQUHVRFUNJZSLI-UHFFFAOYSA-N 1 2 448.527 2.647 50 10 IFCALO COc1ccccc1/C=C1\SC(=S)N([C@H](C)C(=O)NCCCn2cc[nH+]c2)C1=O ZINC000009187741 569510471 /nfs/dbraw/zinc/51/04/71/569510471.db2.gz NNBVQVPFGOESDX-MTOJCTJASA-N 1 2 430.555 2.688 50 10 IFCALO COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000013008384 132341889 /nfs/dbraw/zinc/34/18/89/132341889.db2.gz HXRJMWKCLOAFRZ-DEOSSOPVSA-N 1 2 439.556 2.646 50 10 IFCALO CN1CCc2cc([C@@H](CNC(=O)COc3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733230 523998585 /nfs/dbraw/zinc/99/85/85/523998585.db2.gz BUACMHKMCCRJIK-JOCHJYFZSA-N 1 2 429.948 2.901 50 10 IFCALO COc1cccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1OC ZINC000035597244 526192346 /nfs/dbraw/zinc/19/23/46/526192346.db2.gz BCPQERSTFTXYAF-NRFANRHFSA-N 1 2 440.544 2.891 50 10 IFCALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1OC ZINC000013008351 536748983 /nfs/dbraw/zinc/74/89/83/536748983.db2.gz QZCQLHPONYIURS-JOCHJYFZSA-N 1 2 439.556 2.890 50 10 IFCALO Cc1cc(P(=O)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000003216900 556805513 /nfs/dbraw/zinc/80/55/13/556805513.db2.gz YXAMNUSQDHRLNW-UHFFFAOYSA-N 1 2 432.505 2.643 50 10 IFCALO CCCCCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946015 569428178 /nfs/dbraw/zinc/42/81/78/569428178.db2.gz NWFXNGNQVBGWPK-OAQYLSRUSA-N 1 2 442.560 2.574 50 10 IFCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1 ZINC000056997523 569428883 /nfs/dbraw/zinc/42/88/83/569428883.db2.gz PSZLYSKPVUTRAI-UHFFFAOYSA-N 1 2 427.929 2.588 50 10 IFCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)cc1 ZINC000008744363 132292747 /nfs/dbraw/zinc/29/27/47/132292747.db2.gz PEORLULAYJQAFF-LJQANCHMSA-N 1 2 444.329 2.912 50 10 IFCALO CN1CCCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCOCC3)ccc21 ZINC000013008332 536397211 /nfs/dbraw/zinc/39/72/11/536397211.db2.gz YJTBQULORPAMPX-HSZRJFAPSA-N 1 2 447.535 2.979 50 10 IFCALO CN1CCCc2cc([C@H](CNC(=O)COc3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000013008373 536397721 /nfs/dbraw/zinc/39/77/21/536397721.db2.gz BHBZWQJFDVVPGS-QFIPXVFZSA-N 1 2 427.520 2.777 50 10 IFCALO COc1ccc(N2CCN(C(=O)C[N@H+](C)Cc3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000009513261 536681325 /nfs/dbraw/zinc/68/13/25/536681325.db2.gz FNOBVVBAMGEVCP-UHFFFAOYSA-N 1 2 443.544 2.502 50 10 IFCALO COc1ccc(N2CCN(C(=O)C[N@@H+](C)Cc3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000009513261 536681330 /nfs/dbraw/zinc/68/13/30/536681330.db2.gz FNOBVVBAMGEVCP-UHFFFAOYSA-N 1 2 443.544 2.502 50 10 IFCALO COc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)NCCCn3cc[nH+]c3)C2=O)cc1 ZINC000009187733 569510373 /nfs/dbraw/zinc/51/03/73/569510373.db2.gz JMCWMYKJTAGYJN-MTOJCTJASA-N 1 2 430.555 2.688 50 10 IFCALO CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000013008370 132341921 /nfs/dbraw/zinc/34/19/21/132341921.db2.gz BHBZWQJFDVVPGS-JOCHJYFZSA-N 1 2 427.520 2.777 50 10 IFCALO CCOc1cc2c(cc1/C=C1\SC(=S)N(CC[NH+]3CCOCC3)C1=O)O[C@H](C)C2 ZINC000012569072 520790340 /nfs/dbraw/zinc/79/03/40/520790340.db2.gz BADYHDFLUBLECC-RMENWYJGSA-N 1 2 434.583 2.942 50 10 IFCALO COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1OC ZINC000020603975 523903140 /nfs/dbraw/zinc/90/31/40/523903140.db2.gz CHBCXDOTIXRQLI-OAQYLSRUSA-N 1 2 427.545 2.502 50 10 IFCALO COc1cccc([C@H]2[NH2+][C@@H](c3cccc(OC)c3O)[C@@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])c1O ZINC000013382244 556503687 /nfs/dbraw/zinc/50/36/87/556503687.db2.gz ZTPKNMMKKOGLOR-WOUAJJJCSA-N 1 2 447.444 2.817 50 10 IFCALO COc1cccc([C@H]2[NH2+][C@@H](c3cccc(OC)c3O)[C@H]([N+](=O)[O-])C(C)(C)[C@H]2[N+](=O)[O-])c1O ZINC000012384074 524186938 /nfs/dbraw/zinc/18/69/38/524186938.db2.gz ZTPKNMMKKOGLOR-JSJNYSNDSA-N 1 2 447.444 2.817 50 10 IFCALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c(OC)c1 ZINC000013008347 536749184 /nfs/dbraw/zinc/74/91/84/536749184.db2.gz KJLMBWYUIQCPOA-HSZRJFAPSA-N 1 2 439.556 2.890 50 10 IFCALO COc1cccc(OC)c1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000013008274 537131528 /nfs/dbraw/zinc/13/15/28/537131528.db2.gz YJZBIXJCTVRDAZ-OAQYLSRUSA-N 1 2 439.556 2.890 50 10 IFCALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000016344636 556601004 /nfs/dbraw/zinc/60/10/04/556601004.db2.gz UDBKETLHIIEZLC-UHFFFAOYSA-N 1 2 444.431 2.646 50 10 IFCALO CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)cc1 ZINC000023424973 557092033 /nfs/dbraw/zinc/09/20/33/557092033.db2.gz LWLKZVSSPZAQQV-UHFFFAOYSA-N 1 2 432.542 2.925 50 10 IFCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccc(F)cc4)CC3)c2oc1=O ZINC000095472790 569372156 /nfs/dbraw/zinc/37/21/56/569372156.db2.gz ZWLMDJQDWPACFB-UHFFFAOYSA-N 1 2 440.471 2.984 50 10 IFCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000009310547 569521797 /nfs/dbraw/zinc/52/17/97/569521797.db2.gz XHKMCFMSYGVFFR-PTNGSMBKSA-N 1 2 440.554 2.533 50 10 IFCALO COc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000013008377 132341969 /nfs/dbraw/zinc/34/19/69/132341969.db2.gz KGQJGXULHWEAKM-XMMPIXPASA-N 1 2 439.556 2.646 50 10 IFCALO COc1cc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc(OC)c1 ZINC000035597242 522695592 /nfs/dbraw/zinc/69/55/92/522695592.db2.gz RFRDKMJZTOLXPN-QHCPKHFHSA-N 1 2 440.544 2.891 50 10 IFCALO COc1cc(OC)cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000021886892 522854698 /nfs/dbraw/zinc/85/46/98/522854698.db2.gz ULXAUWDETZHRSJ-XMMPIXPASA-N 1 2 439.556 2.890 50 10 IFCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)cc1 ZINC000012420871 524433979 /nfs/dbraw/zinc/43/39/79/524433979.db2.gz PEORLULAYJQAFF-IBGZPJMESA-N 1 2 444.329 2.912 50 10 IFCALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000013208743 556498996 /nfs/dbraw/zinc/49/89/96/556498996.db2.gz XHKMCFMSYGVFFR-RVDMUPIBSA-N 1 2 440.554 2.533 50 10 IFCALO CC(C)S(=O)(=O)N1CC[NH+](Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000252484243 556690210 /nfs/dbraw/zinc/69/02/10/556690210.db2.gz FSRFLEJSXLGHOY-UHFFFAOYSA-N 1 2 432.498 2.818 50 10 IFCALO CCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000026965240 557252846 /nfs/dbraw/zinc/25/28/46/557252846.db2.gz CVTVDZCXKADMJE-QINSGFPZSA-N 1 2 440.554 2.614 50 10 IFCALO COc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3cc[nH+]c3)C2=O)cc1 ZINC000009187682 562967980 /nfs/dbraw/zinc/96/79/80/562967980.db2.gz XNQWXWSKZUGORH-LGMDPLHJSA-N 1 2 430.555 2.690 50 10 IFCALO COC(=O)C[C@H](c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C(C)C ZINC000253395865 569264589 /nfs/dbraw/zinc/26/45/89/569264589.db2.gz AQBGNSLKYAJOOA-FQEVSTJZSA-N 1 2 444.528 2.979 50 10 IFCALO COCC(=O)N1CC[NH+](Cc2c(O)c(C(=O)NCc3ccccc3)cc3ccccc32)CC1 ZINC000095361063 569362274 /nfs/dbraw/zinc/36/22/74/569362274.db2.gz MMFXXLRZHHDCHA-UHFFFAOYSA-N 1 2 447.535 2.766 50 10 IFCALO CCCCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056946013 569428133 /nfs/dbraw/zinc/42/81/33/569428133.db2.gz NWFXNGNQVBGWPK-NRFANRHFSA-N 1 2 442.560 2.574 50 10 IFCALO COc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)NCCCn3cc[nH+]c3)C2=O)cc1 ZINC000009187732 569510407 /nfs/dbraw/zinc/51/04/07/569510407.db2.gz JMCWMYKJTAGYJN-VMOJBDSFSA-N 1 2 430.555 2.688 50 10 IFCALO COc1ccccc1/C=C1\SC(=S)N([C@@H](C)C(=O)NCCCn2cc[nH+]c2)C1=O ZINC000009187740 569510473 /nfs/dbraw/zinc/51/04/73/569510473.db2.gz NNBVQVPFGOESDX-VMOJBDSFSA-N 1 2 430.555 2.688 50 10 IFCALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000015930146 556565086 /nfs/dbraw/zinc/56/50/86/556565086.db2.gz RWCYXWGATQJRIK-NTCAYCPXSA-N 1 2 439.463 2.757 50 10 IFCALO COc1ccc(N2CCN(C(=O)c3cn(-c4cc(N5CCCCC5)[nH+]cn4)cn3)CC2)cc1 ZINC000049411182 557106099 /nfs/dbraw/zinc/10/60/99/557106099.db2.gz NQXDIWVAEFTRNR-UHFFFAOYSA-N 1 2 447.543 2.624 50 10 IFCALO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1OC ZINC000023858778 557376298 /nfs/dbraw/zinc/37/62/98/557376298.db2.gz UMCBKHSLEAQRAX-QFIPXVFZSA-N 1 2 439.556 2.890 50 10 IFCALO COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000013008381 132341855 /nfs/dbraw/zinc/34/18/55/132341855.db2.gz HXRJMWKCLOAFRZ-XMMPIXPASA-N 1 2 439.556 2.646 50 10 IFCALO Nc1c(N2CC[NH+](CCO)CC2)cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O ZINC000020573309 527434453 /nfs/dbraw/zinc/43/44/53/527434453.db2.gz PSCZRKYUPREONP-UHFFFAOYSA-N 1 2 448.567 2.903 50 10 IFCALO Cc1nn(C)c(C)c1C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)CC1 ZINC000020606664 527631183 /nfs/dbraw/zinc/63/11/83/527631183.db2.gz HSNSAVIRGOSDBW-UNOMPAQXSA-N 1 2 440.529 2.733 50 10 IFCALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000020023744 556966043 /nfs/dbraw/zinc/96/60/43/556966043.db2.gz XMNGPNWSTNZINH-CAPFRKAQSA-N 1 2 448.523 2.806 50 10 IFCALO COC(=O)C[C@@H](c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C(C)C ZINC000253395868 569264558 /nfs/dbraw/zinc/26/45/58/569264558.db2.gz AQBGNSLKYAJOOA-HXUWFJFHSA-N 1 2 444.528 2.979 50 10 IFCALO CN1CCCc2cc([C@H](CNC(=O)Nc3ccc4c(c3)OCO4)[NH+]3CCOCC3)ccc21 ZINC000035597182 523865097 /nfs/dbraw/zinc/86/50/97/523865097.db2.gz OFBHFAKSTWPBCG-NRFANRHFSA-N 1 2 438.528 2.993 50 10 IFCALO COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000013008374 537090390 /nfs/dbraw/zinc/09/03/90/537090390.db2.gz QRPUIZUNEYIFBW-JOCHJYFZSA-N 1 2 439.556 2.646 50 10 IFCALO CN1CCc2cc(CNC(=O)C[C@H]3C(=O)NCC[N@H+]3Cc3ccc4ccccc4c3)ccc21 ZINC000011821383 556362769 /nfs/dbraw/zinc/36/27/69/556362769.db2.gz RCEABJJFDVUHAF-VWLOTQADSA-N 1 2 442.563 2.839 50 10 IFCALO CN1CCc2cc(CNC(=O)C[C@H]3C(=O)NCC[N@@H+]3Cc3ccc4ccccc4c3)ccc21 ZINC000011821383 556362772 /nfs/dbraw/zinc/36/27/72/556362772.db2.gz RCEABJJFDVUHAF-VWLOTQADSA-N 1 2 442.563 2.839 50 10 IFCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ccccn3)CC2)c1O)N1CCOCC1 ZINC000023908943 557125597 /nfs/dbraw/zinc/12/55/97/557125597.db2.gz KFGMEIKCJWFKQS-UHFFFAOYSA-N 1 2 432.524 2.735 50 10 IFCALO O=c1c(Cl)c(N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)cnn1-c1ccccc1 ZINC000013117297 132345098 /nfs/dbraw/zinc/34/50/98/132345098.db2.gz RSQYHKCBPKYBHQ-UHFFFAOYSA-N 1 2 440.887 2.642 50 10 IFCALO CCOc1cc2c(cc1/C=C1\SC(=S)N(CC[NH+]3CCOCC3)C1=O)O[C@@H](C)C2 ZINC000012569073 520790680 /nfs/dbraw/zinc/79/06/80/520790680.db2.gz BADYHDFLUBLECC-QIQQCEGHSA-N 1 2 434.583 2.942 50 10 IFCALO CN1CCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCOCC3)ccc21 ZINC000022733378 523998386 /nfs/dbraw/zinc/99/83/86/523998386.db2.gz UYQNSTZMCXOHBU-JOCHJYFZSA-N 1 2 433.508 2.589 50 10 IFCALO CN1CCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCOCC3)ccc21 ZINC000022733381 523999249 /nfs/dbraw/zinc/99/92/49/523999249.db2.gz UYQNSTZMCXOHBU-QFIPXVFZSA-N 1 2 433.508 2.589 50 10 IFCALO COc1ccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1OC ZINC000035597246 524566738 /nfs/dbraw/zinc/56/67/38/524566738.db2.gz GJQKTIVWLLLHOT-NRFANRHFSA-N 1 2 440.544 2.891 50 10 IFCALO COc1ccc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1OC ZINC000035597245 524567105 /nfs/dbraw/zinc/56/71/05/524567105.db2.gz GJQKTIVWLLLHOT-OAQYLSRUSA-N 1 2 440.544 2.891 50 10 IFCALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1OC ZINC000013008354 536741769 /nfs/dbraw/zinc/74/17/69/536741769.db2.gz QZCQLHPONYIURS-QFIPXVFZSA-N 1 2 439.556 2.890 50 10 IFCALO COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NCC[NH+]2CCOCC2)cc1 ZINC000019943956 556953865 /nfs/dbraw/zinc/95/38/65/556953865.db2.gz WIGQAKCQYOGFBS-XLNRJJMWSA-N 1 2 438.503 2.781 50 10 IFCALO COc1cccc([C@H]2[NH2+][C@@H](c3cccc(OC)c3O)[C@H]([N+](=O)[O-])C(C)(C)[C@@H]2[N+](=O)[O-])c1O ZINC000224680413 568885244 /nfs/dbraw/zinc/88/52/44/568885244.db2.gz ZTPKNMMKKOGLOR-NFQUHZNNSA-N 1 2 447.444 2.817 50 10 IFCALO O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000008974239 132299268 /nfs/dbraw/zinc/29/92/68/132299268.db2.gz BUGKEQDCVKGBFK-UHFFFAOYSA-N 1 2 435.440 2.507 50 10 IFCALO COc1cc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc(OC)c1 ZINC000035597241 522695897 /nfs/dbraw/zinc/69/58/97/522695897.db2.gz RFRDKMJZTOLXPN-HSZRJFAPSA-N 1 2 440.544 2.891 50 10 IFCALO CN1CCCc2cc([C@@H](CNC(=O)Nc3ccc4c(c3)OCO4)[NH+]3CCOCC3)ccc21 ZINC000035597181 523865343 /nfs/dbraw/zinc/86/53/43/523865343.db2.gz OFBHFAKSTWPBCG-OAQYLSRUSA-N 1 2 438.528 2.993 50 10 IFCALO Cc1nn(C)c(C)c1C[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)CC1 ZINC000020606701 527631070 /nfs/dbraw/zinc/63/10/70/527631070.db2.gz CYCOULDYSXEEQB-UNOMPAQXSA-N 1 2 440.529 2.733 50 10 IFCALO COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000009060470 556243953 /nfs/dbraw/zinc/24/39/53/556243953.db2.gz GQWWXNCOWDPSEK-HKWRFOASSA-N 1 2 427.530 2.781 50 10 IFCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)c3c(C)n(C)c4ccccc43)CC2)cc1 ZINC000056896031 556746113 /nfs/dbraw/zinc/74/61/13/556746113.db2.gz IKLDZFYMVSXVBC-UHFFFAOYSA-N 1 2 434.540 2.616 50 10 IFCALO COC(=O)c1cc2ccccc2c(C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1O ZINC000016835901 569162567 /nfs/dbraw/zinc/16/25/67/569162567.db2.gz HJBZJVVQKOAFMS-UHFFFAOYSA-N 1 2 446.550 2.900 50 10 IFCALO COCCN(CC(=O)N1CC[NH+](Cc2ccccc2F)CC1)c1ccc(OC)c(OC)c1 ZINC000078969930 569320930 /nfs/dbraw/zinc/32/09/30/569320930.db2.gz JHWHHLDVZOEECG-UHFFFAOYSA-N 1 2 445.535 2.640 50 10 IFCALO COc1cccc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1OC ZINC000035597243 526192015 /nfs/dbraw/zinc/19/20/15/526192015.db2.gz BCPQERSTFTXYAF-OAQYLSRUSA-N 1 2 440.544 2.891 50 10 IFCALO COC(=O)c1[nH]c2ccccc2c1/C=C1/SC(=S)N(CCC[NH+]2CCOCC2)C1=O ZINC000013691790 556281477 /nfs/dbraw/zinc/28/14/77/556281477.db2.gz GVOIHZDKGMKRMA-GHRIWEEISA-N 1 2 445.566 2.878 50 10 IFCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]Cc3ccc(OC)c(OC)c3)c2oc1=O ZINC000008737864 562963837 /nfs/dbraw/zinc/96/38/37/562963837.db2.gz OKPYZJJIHXEAHC-UHFFFAOYSA-N 1 2 427.453 2.830 50 10 IFCALO CCOc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1C ZINC000056997545 569428766 /nfs/dbraw/zinc/42/87/66/569428766.db2.gz OHCZORJLBBSSGQ-UHFFFAOYSA-N 1 2 433.574 2.503 50 10 IFCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 ZINC000056997532 569428797 /nfs/dbraw/zinc/42/87/97/569428797.db2.gz VZCZALVPEVOXBS-UHFFFAOYSA-N 1 2 429.586 2.675 50 10 IFCALO COc1cc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc(OC)c1OC ZINC000008828420 569477834 /nfs/dbraw/zinc/47/78/34/569477834.db2.gz ADUKFZFYFXXKBZ-LGMDPLHJSA-N 1 2 438.571 2.636 50 10 IFCALO COc1cccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3cc[nH+]c3)C2=O)c1 ZINC000009187704 569510389 /nfs/dbraw/zinc/51/03/89/569510389.db2.gz LQDNIWRWTDBARQ-LGMDPLHJSA-N 1 2 430.555 2.690 50 10 IFCALO COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000013008376 132341931 /nfs/dbraw/zinc/34/19/31/132341931.db2.gz QRPUIZUNEYIFBW-QFIPXVFZSA-N 1 2 439.556 2.646 50 10 IFCALO COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc(OC)c1OC ZINC000020603764 522117922 /nfs/dbraw/zinc/11/79/22/522117922.db2.gz NDQSUBXPYWOJFA-FQEVSTJZSA-N 1 2 443.544 2.582 50 10 IFCALO COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1OC ZINC000020603977 523901394 /nfs/dbraw/zinc/90/13/94/523901394.db2.gz CHBCXDOTIXRQLI-NRFANRHFSA-N 1 2 427.545 2.502 50 10 IFCALO Nc1c(N2CC[NH+](CCO)CC2)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000020572527 527434631 /nfs/dbraw/zinc/43/46/31/527434631.db2.gz WMDXZCSUHLQDFC-UHFFFAOYSA-N 1 2 442.519 2.902 50 10 IFCALO COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000013008276 537131210 /nfs/dbraw/zinc/13/12/10/537131210.db2.gz YJZBIXJCTVRDAZ-NRFANRHFSA-N 1 2 439.556 2.890 50 10 IFCALO COc1ccc(C2=NN(c3nc4ccccc4[nH]3)C(=O)C2=CNCCc2c[nH]c[nH+]2)cc1 ZINC000009972296 556319747 /nfs/dbraw/zinc/31/97/47/556319747.db2.gz ZIQTXIHWTUXICC-AQTBWJFISA-N 1 2 427.468 2.762 50 10 IFCALO COc1ccc(C2=NN(c3nc4ccccc4[nH]3)C(=O)C2=CNCCc2c[nH+]c[nH]2)cc1 ZINC000009972296 556319750 /nfs/dbraw/zinc/31/97/50/556319750.db2.gz ZIQTXIHWTUXICC-AQTBWJFISA-N 1 2 427.468 2.762 50 10 IFCALO CCc1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000019950552 556954404 /nfs/dbraw/zinc/95/44/04/556954404.db2.gz QDZVWVFRYPATKB-JWGURIENSA-N 1 2 432.524 2.970 50 10 IFCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)Nc4ccccc4)co3)CC2)cc1 ZINC000056949800 563143035 /nfs/dbraw/zinc/14/30/35/563143035.db2.gz JXMKQNCAMFLYQA-UHFFFAOYSA-N 1 2 449.507 2.988 50 10 IFCALO COc1ccc(N2CC[NH+](CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000057355031 569431499 /nfs/dbraw/zinc/43/14/99/569431499.db2.gz WNFHGJWUBJGNDZ-QFIPXVFZSA-N 1 2 437.540 2.952 50 10 IFCALO Cc1[nH+]c[nH]c1CSCCNC(=O)C(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C ZINC000040288457 569498465 /nfs/dbraw/zinc/49/84/65/569498465.db2.gz DRJMOPZQYYMEQB-UHFFFAOYSA-N 1 2 440.451 2.612 50 10 IFCALO COc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000013008379 132341862 /nfs/dbraw/zinc/34/18/62/132341862.db2.gz KGQJGXULHWEAKM-DEOSSOPVSA-N 1 2 439.556 2.646 50 10 IFCALO CCOc1cc2c(cc1/C=C1/SC(=S)N(CC[NH+]3CCOCC3)C1=O)O[C@@H](C)C2 ZINC000034675319 520790234 /nfs/dbraw/zinc/79/02/34/520790234.db2.gz BADYHDFLUBLECC-ITRAFESCSA-N 1 2 434.583 2.942 50 10 IFCALO CN1CCc2cc(CNC(=O)C[C@@H]3C(=O)NCC[N@H+]3Cc3ccc4ccccc4c3)ccc21 ZINC000011821384 556362843 /nfs/dbraw/zinc/36/28/43/556362843.db2.gz RCEABJJFDVUHAF-RUZDIDTESA-N 1 2 442.563 2.839 50 10 IFCALO CN1CCc2cc(CNC(=O)C[C@@H]3C(=O)NCC[N@@H+]3Cc3ccc4ccccc4c3)ccc21 ZINC000011821384 556362847 /nfs/dbraw/zinc/36/28/47/556362847.db2.gz RCEABJJFDVUHAF-RUZDIDTESA-N 1 2 442.563 2.839 50 10 IFCALO CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017316683 557057173 /nfs/dbraw/zinc/05/71/73/557057173.db2.gz AEFNVHVTDJZFJV-JOCHJYFZSA-N 1 2 434.581 2.694 50 10 IFCALO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1O ZINC000049580940 557116286 /nfs/dbraw/zinc/11/62/86/557116286.db2.gz YAWDFFJXLUEDMS-UHFFFAOYSA-N 1 2 448.566 2.937 50 10 IFCALO CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000022023335 520385753 /nfs/dbraw/zinc/38/57/53/520385753.db2.gz HIWNEIAOLYRDFF-FQEVSTJZSA-N 1 2 437.496 2.658 50 10 IFCALO COc1ccc(N2CC[NH+](CC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)CC2)cc1 ZINC000012556441 524424884 /nfs/dbraw/zinc/42/48/84/524424884.db2.gz ZUKMZNJVBOBFGU-UHFFFAOYSA-N 1 2 442.991 2.815 50 10 IFCALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c(OC)c1 ZINC000013008349 536742375 /nfs/dbraw/zinc/74/23/75/536742375.db2.gz KJLMBWYUIQCPOA-QHCPKHFHSA-N 1 2 439.556 2.890 50 10 IFCALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000033034145 556715907 /nfs/dbraw/zinc/71/59/07/556715907.db2.gz RLGGQDWCZPULCB-UHFFFAOYSA-N 1 2 444.553 2.549 50 10 IFCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1 ZINC000020394645 557013061 /nfs/dbraw/zinc/01/30/61/557013061.db2.gz FEASKJVKZUJPBY-CYVLTUHYSA-N 1 2 443.550 2.672 50 10 IFCALO COc1ccc2c3c(n(CCC[NH+]4CCOCC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406344 557239951 /nfs/dbraw/zinc/23/99/51/557239951.db2.gz MWCOHKAXRRDXHZ-UHFFFAOYSA-N 1 2 434.492 2.952 50 10 IFCALO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1OC ZINC000023858776 557376401 /nfs/dbraw/zinc/37/64/01/557376401.db2.gz UMCBKHSLEAQRAX-JOCHJYFZSA-N 1 2 439.556 2.890 50 10 IFCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3cccc4ccccc43)CC2)cc1 ZINC000056997540 569428795 /nfs/dbraw/zinc/42/87/95/569428795.db2.gz VAOPDNIDNIXHGX-UHFFFAOYSA-N 1 2 425.554 2.949 50 10 IFCALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1 ZINC000056997820 569429037 /nfs/dbraw/zinc/42/90/37/569429037.db2.gz OHEQLVFEMQCNHT-UHFFFAOYSA-N 1 2 430.936 2.534 50 10 IFCALO COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc(OC)c1OC ZINC000020603761 522120670 /nfs/dbraw/zinc/12/06/70/522120670.db2.gz NDQSUBXPYWOJFA-HXUWFJFHSA-N 1 2 443.544 2.582 50 10 IFCALO CN(C)c1ccc(CNC(=O)C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000012610364 522188582 /nfs/dbraw/zinc/18/85/82/522188582.db2.gz HUJYPDPPLJCHMG-UHFFFAOYSA-N 1 2 437.540 2.735 50 10 IFCALO CN1CCc2cc([C@H](CNC(=O)COc3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733233 523999581 /nfs/dbraw/zinc/99/95/81/523999581.db2.gz BUACMHKMCCRJIK-QFIPXVFZSA-N 1 2 429.948 2.901 50 10 IFCALO CN1CCCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCOCC3)ccc21 ZINC000013008335 536397292 /nfs/dbraw/zinc/39/72/92/536397292.db2.gz YJTBQULORPAMPX-QHCPKHFHSA-N 1 2 447.535 2.979 50 10 IFCALO CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017316686 557057235 /nfs/dbraw/zinc/05/72/35/557057235.db2.gz AEFNVHVTDJZFJV-QFIPXVFZSA-N 1 2 434.581 2.694 50 10 IFCALO CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000100505639 557262812 /nfs/dbraw/zinc/26/28/12/557262812.db2.gz HIWNEIAOLYRDFF-HXUWFJFHSA-N 1 2 437.496 2.658 50 10 IFCALO