smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N+]1(C[C@H]2c3ccccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209488418	717161167	/nfs/dbraw/zinc/16/11/67/717161167.db2.gz	ZOEOHYIBEYMINZ-ZEQRLZLVSA-N	1	0	437.991	4.767	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@H](C(=O)C[C@H]1C=CC[N@+](C)(Cc3ccccc3)CC1)C2	ZINC000253837875	717168631	/nfs/dbraw/zinc/16/86/31/717168631.db2.gz	XXUAMLUZORJNNC-DOYMOWJKSA-N	1	0	438.613	4.903	1	5		IJBFRO
COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2C[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1	ZINC000005544522	562944092	/nfs/dbraw/zinc/94/40/92/562944092.db2.gz	ZNPZRHFEKKYHGT-CVDCTZTESA-N	1	0	434.540	4.808	1	5		IJBFRO
COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc1c(N)nc(-c3cccnc3)cc12	ZINC000045316075	563129855	/nfs/dbraw/zinc/12/98/55/563129855.db2.gz	FRZGIAXJUKGPGL-UHFFFAOYSA-N	1	0	443.551	4.691	1	5		IJBFRO
C[N@+]12CCCC[C@@H]1[C@H](CN1C(=O)Cc3c4ccccc4c(c4ccccc43)CC1=O)CCC2	ZINC000254127886	717169852	/nfs/dbraw/zinc/16/98/52/717169852.db2.gz	COVRFRZXBPXMME-XZVOCPJPSA-N	1	0	441.595	4.856	1	5		IJBFRO
COc1cc2c(cc1OC)C[N+]1(Cc3ccccc3)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000042876708	717128023	/nfs/dbraw/zinc/12/80/23/717128023.db2.gz	PDQOHBVCBCNUAB-UHFKCPIBSA-N	1	0	430.524	4.803	1	5		IJBFRO
C[N@+]1(CCCc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261137694	717179228	/nfs/dbraw/zinc/17/92/28/717179228.db2.gz	MKNASJNZVVEVJG-UCGGBYDDSA-O	1	0	440.611	4.807	1	5		IJBFRO
COc1cc2cc(C(=O)CC3(O)CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC	ZINC000013818018	563009644	/nfs/dbraw/zinc/00/96/44/563009644.db2.gz	LLSISOMGTGWJAD-UHFFFAOYSA-N	1	0	440.585	4.663	1	5		IJBFRO
CN(C(=O)Cc1ccc(Cl)c(Cl)c1[N+](=O)[O-])[C@H](C[NH+]1CCCC1)c1ccccc1	ZINC000026575184	563033541	/nfs/dbraw/zinc/03/35/41/563033541.db2.gz	OCZACIDLYORNMN-GOSISDBHSA-N	1	0	436.339	4.740	1	5		IJBFRO
CC[NH+](CC)CCn1nc2c3c1ccc(CNC(=O)OC)c3sc1ccc(OC)cc21	ZINC000000838524	562919303	/nfs/dbraw/zinc/91/93/03/562919303.db2.gz	YHQNTZISXXZJOQ-UHFFFAOYSA-N	1	0	440.569	4.611	1	5		IJBFRO
CC(C)c1ccc2nc3ccc(C(=O)NCC[NH+]4C(C)(C)CCCC4(C)C)cn3c(=O)c2c1	ZINC000029396730	563079156	/nfs/dbraw/zinc/07/91/56/563079156.db2.gz	CZSLNKWSXJLIRE-UHFFFAOYSA-N	1	0	448.611	4.744	1	5		IJBFRO
COc1cc2c(cc1OC)c1c(cc(OC)c(OC)c1OC)c1c2C[N@H+](C(C)C)CC1	ZINC000095576281	563185962	/nfs/dbraw/zinc/18/59/62/563185962.db2.gz	SEDLOEBWIVVEHX-UHFFFAOYSA-N	1	0	425.525	4.803	1	5		IJBFRO
CCCC[C@]1(CC)CS(=O)(=O)c2ccc([N+](C)(C)C)cc2[C@@H](c2ccccc2)[C@H]1O	ZINC000013672986	563000089	/nfs/dbraw/zinc/00/00/89/563000089.db2.gz	SOEPLIXKJQGDOL-UBFVSLLYSA-N	1	0	430.634	4.750	1	5		IJBFRO
[NH3+]CC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[N+](=O)[O-])CC1	ZINC000028898473	563068934	/nfs/dbraw/zinc/06/89/34/563068934.db2.gz	MAQYKHDNQAQWIO-UHFFFAOYSA-N	1	0	446.555	4.841	1	5		IJBFRO
O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)C2)cc1	ZINC000028961968	563070829	/nfs/dbraw/zinc/07/08/29/563070829.db2.gz	BNNXTUGRDIUUBD-AREMUKBSSA-N	1	0	442.519	4.783	1	5		IJBFRO
O=[N+]([O-])c1cccc(NC(=S)N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)c1	ZINC000045195397	563124480	/nfs/dbraw/zinc/12/44/80/563124480.db2.gz	NDTIPWZBUUMYNQ-UHFFFAOYSA-N	1	0	438.475	4.518	1	5		IJBFRO
C[N+]1(C[C@H]2c3cc(F)ccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209466966	717161188	/nfs/dbraw/zinc/16/11/88/717161188.db2.gz	LQMXQUYWTHPKGP-GOTSBHOMSA-N	1	0	441.954	4.516	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N@@+](C)(C[C@H]4CCCCO4)CC3)sc2cc1OC	ZINC000253694450	717167820	/nfs/dbraw/zinc/16/78/20/717167820.db2.gz	ABNOJWGKGYSFSX-RAWGQGSESA-N	1	0	432.606	4.917	1	5		IJBFRO
C[N@+]1(CCCc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261137697	717179101	/nfs/dbraw/zinc/17/91/01/717179101.db2.gz	MKNASJNZVVEVJG-ZUKKLESISA-O	1	0	440.611	4.807	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CC[N@+](C)(Cc4ccccc4)CC[C@H]3O)sc2cc1OC	ZINC000261180995	717179444	/nfs/dbraw/zinc/17/94/44/717179444.db2.gz	WCCVUCMETCYHRK-KYTVRQNUSA-N	1	0	440.585	4.519	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CC[N@+](C)(Cc4ccccc4)CC[C@@H]3O)sc2cc1OC	ZINC000261180993	717179533	/nfs/dbraw/zinc/17/95/33/717179533.db2.gz	WCCVUCMETCYHRK-GOHWNWGWSA-N	1	0	440.585	4.519	1	5		IJBFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1ccccc1[N+](=O)[O-]	ZINC000028564762	563057770	/nfs/dbraw/zinc/05/77/70/563057770.db2.gz	VSOVSIXEVLDGFM-CLJLJLNGSA-N	1	0	447.579	4.684	1	5		IJBFRO
NC(=[NH2+])c1ccc(Nc2nc(Nc3ccc(-c4ccccc4)cc3)ncc2[N+](=O)[O-])cc1	ZINC000045339309	563131843	/nfs/dbraw/zinc/13/18/43/563131843.db2.gz	IOMAFFJUDARGBX-UHFFFAOYSA-N	1	0	425.452	4.823	1	5		IJBFRO
CC[NH+](CC)CCC[C@@H](C)Nc1ncc([N+](=O)[O-])c(Nc2ccc3ncsc3c2)n1	ZINC000064527563	563154582	/nfs/dbraw/zinc/15/45/82/563154582.db2.gz	RLLGKIGDNTVCEP-CQSZACIVSA-N	1	0	429.550	4.661	1	5		IJBFRO
C[N+]12CCCC[C@H]1[C@@H](CN1C(=O)Cc3c4ccccc4c(c4ccccc43)CC1=O)CCC2	ZINC000031872285	717120612	/nfs/dbraw/zinc/12/06/12/717120612.db2.gz	COVRFRZXBPXMME-LFBYOOETSA-N	1	0	441.595	4.856	1	5		IJBFRO
CCCNC(=O)OCc1ccc(NCC[NH+](CC)CC)c2c(=O)c3ccccc3sc12	ZINC000005486920	562943892	/nfs/dbraw/zinc/94/38/92/562943892.db2.gz	JFGQGQIBGFGFFN-UHFFFAOYSA-N	1	0	441.597	4.805	1	5		IJBFRO
Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OC[C@H]2CCC[NH2+]C2)c1	ZINC000026578559	563034028	/nfs/dbraw/zinc/03/40/28/563034028.db2.gz	MDBSRNHMNLIMFV-HNNXBMFYSA-N	1	0	441.915	4.752	1	5		IJBFRO
C[NH+](C)CCCN1C(=O)c2c3c4cc(O)ccc4[nH]c3c3cc4ccccc4cc3c2C1=O	ZINC000028523488	563056286	/nfs/dbraw/zinc/05/62/86/563056286.db2.gz	AZTOAZFTQRQBNJ-UHFFFAOYSA-N	1	0	437.499	4.881	1	5		IJBFRO
COc1ccc2c(C[NH+]3CCN(c4ccc(O)cc4)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000028706246	563062013	/nfs/dbraw/zinc/06/20/13/563062013.db2.gz	WKEPHTPTBFHLRU-UHFFFAOYSA-N	1	0	442.515	4.758	1	5		IJBFRO
[NH3+]CC1CCC(CNc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2[N+](=O)[O-])CC1	ZINC000028898319	563068826	/nfs/dbraw/zinc/06/88/26/563068826.db2.gz	YJKNISLFURSVJE-UHFFFAOYSA-N	1	0	425.320	4.612	1	5		IJBFRO
O=C1NC(=O)c2c3c4c[nH+]ccc4[nH]c3c3[nH]c4cc(OCc5ccccc5)ccc4c3c21	ZINC000040953763	563114393	/nfs/dbraw/zinc/11/43/93/563114393.db2.gz	MHKJVRFSWIHODA-UHFFFAOYSA-N	1	0	432.439	4.813	1	5		IJBFRO
C[NH+]1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cccc3Cl)s2)CC1	ZINC000095576732	563186002	/nfs/dbraw/zinc/18/60/02/563186002.db2.gz	DSKVXMHNKGVAOI-UHFFFAOYSA-N	1	0	446.381	4.938	1	5		IJBFRO
CC[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209488321	717161171	/nfs/dbraw/zinc/16/11/71/717161171.db2.gz	ZOEOHYIBEYMINZ-DNQXCXABSA-N	1	0	437.991	4.767	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@H](C(=O)C[C@@H]1C=CC[N@+](C)(Cc3ccccc3)CC1)C2	ZINC000253837887	717168757	/nfs/dbraw/zinc/16/87/57/717168757.db2.gz	XXUAMLUZORJNNC-VHEIIQRDSA-N	1	0	438.613	4.903	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CC[N@@+](C)(Cc4ccccc4)CC[C@H]3O)sc2cc1OC	ZINC000261180996	717179495	/nfs/dbraw/zinc/17/94/95/717179495.db2.gz	WCCVUCMETCYHRK-XMERXJNXSA-N	1	0	440.585	4.519	1	5		IJBFRO
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc([N+](=O)[O-])cc3)ccc2[nH+]1	ZINC000013835525	563012135	/nfs/dbraw/zinc/01/21/35/563012135.db2.gz	BDDMAWARYNEZHN-UHFFFAOYSA-N	1	0	428.448	4.865	1	5		IJBFRO
C[NH+](C)CCCNc1ccccc1-c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000027704977	563045474	/nfs/dbraw/zinc/04/54/74/563045474.db2.gz	IERZUQGRGAVFFP-UHFFFAOYSA-N	1	0	432.524	4.807	1	5		IJBFRO
C[NH+](C)CCCN1C(=O)c2c3c4ccc(O)cc4[nH]c3c3cc4ccccc4cc3c2C1=O	ZINC000028523400	563056259	/nfs/dbraw/zinc/05/62/59/563056259.db2.gz	INPOEZURWJGGKK-UHFFFAOYSA-N	1	0	437.499	4.881	1	5		IJBFRO
CN1C(=O)c2c3c4ccc(OCC[NH+](C)C)cc4[nH]c3c3cc4ccccc4cc3c2C1=O	ZINC000028523868	563056371	/nfs/dbraw/zinc/05/63/71/563056371.db2.gz	RMCMNPCTNMIDKA-UHFFFAOYSA-N	1	0	437.499	4.794	1	5		IJBFRO
COc1cc2cc(C(=O)[C@H]3CCC[N+](C)(C[C@@H]4CCCCO4)CC3)sc2cc1OC	ZINC000028463455	717115883	/nfs/dbraw/zinc/11/58/83/717115883.db2.gz	ABNOJWGKGYSFSX-QLQJMHCHSA-N	1	0	432.606	4.917	1	5		IJBFRO
C[N+]1(CCCc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802150	717124823	/nfs/dbraw/zinc/12/48/23/717124823.db2.gz	MKNASJNZVVEVJG-BSXJZHEVSA-O	1	0	440.611	4.807	1	5		IJBFRO
COc1cc2c(cc1OC)C[N@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000253806758	717168848	/nfs/dbraw/zinc/16/88/48/717168848.db2.gz	PDQOHBVCBCNUAB-NEKDWFFYSA-N	1	0	430.524	4.803	1	5		IJBFRO
C[NH+](C)CCCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)NC3=O	ZINC000013488704	562989801	/nfs/dbraw/zinc/98/98/01/562989801.db2.gz	SYGPREKUYLVDNP-UHFFFAOYSA-N	1	0	436.515	4.721	1	5		IJBFRO
C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2	ZINC000056727911	563142676	/nfs/dbraw/zinc/14/26/76/563142676.db2.gz	NIAWVABUSUNUMW-CZYKHXBRSA-N	1	0	428.916	4.600	1	5		IJBFRO
Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CC[NH2+]2)c1	ZINC000026579001	563034118	/nfs/dbraw/zinc/03/41/18/563034118.db2.gz	FBGWPOPRTBLJLS-HNNXBMFYSA-N	1	0	427.888	4.504	1	5		IJBFRO
C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1	ZINC000071329080	563162278	/nfs/dbraw/zinc/16/22/78/563162278.db2.gz	JIYPGFPFAVEPFX-UHFFFAOYSA-N	1	0	445.445	4.526	1	5	in-vitro	IJBFRO
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc([N+](=O)[O-])c2)CC1	ZINC000045186957	563122805	/nfs/dbraw/zinc/12/28/05/563122805.db2.gz	SADLAIJZCNTRQA-UHFFFAOYSA-N	1	0	437.327	4.935	1	5		IJBFRO
C[N+]1(C[C@H]2c3cc(F)ccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209466906	717161178	/nfs/dbraw/zinc/16/11/78/717161178.db2.gz	LQMXQUYWTHPKGP-PKTZIBPZSA-N	1	0	441.954	4.516	1	5		IJBFRO
O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@H]2CCCC[NH2+]2)c1-c1cccs1	ZINC000003822605	562938900	/nfs/dbraw/zinc/93/89/00/562938900.db2.gz	KOHSYYWXDQLZCT-GFCCVEGCSA-N	1	0	433.917	4.729	1	5		IJBFRO
CCCCCNS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1	ZINC000026849089	563037735	/nfs/dbraw/zinc/03/77/35/563037735.db2.gz	AFBYGTGEWSQNEN-UHFFFAOYSA-N	1	0	434.565	4.604	1	5		IJBFRO
C[N@@+]1(CCCc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261137695	717179011	/nfs/dbraw/zinc/17/90/11/717179011.db2.gz	MKNASJNZVVEVJG-WXGMZPBLSA-O	1	0	440.611	4.807	1	5		IJBFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	ZINC000003787617	562937870	/nfs/dbraw/zinc/93/78/70/562937870.db2.gz	PHSFDXSFHALXMN-UHFFFAOYSA-N	1	0	433.299	4.698	1	5		IJBFRO
Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OC[C@@H]2CCC[NH2+]C2)c1	ZINC000026578558	563034027	/nfs/dbraw/zinc/03/40/27/563034027.db2.gz	MDBSRNHMNLIMFV-OAHLLOKOSA-N	1	0	441.915	4.752	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@H](C(=O)C[C@@H]1C=CC[N@@+](C)(Cc3ccccc3)CC1)C2	ZINC000253837885	717168659	/nfs/dbraw/zinc/16/86/59/717168659.db2.gz	XXUAMLUZORJNNC-PGMDNKBISA-N	1	0	438.613	4.903	1	5		IJBFRO
O=[N+]([O-])c1cc2c(cc1CCc1sc(Nc3ccccc3)n[n+]1-c1ccccc1)OCO2	ZINC000029063514	563073800	/nfs/dbraw/zinc/07/38/00/563073800.db2.gz	RKBLKTJPQJJJJX-UHFFFAOYSA-N	1	0	447.496	4.586	1	5		IJBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CC[N@@H+](CC(C)C)C[C@H]2C1	ZINC000072112107	563163459	/nfs/dbraw/zinc/16/34/59/563163459.db2.gz	SVQQHBTYZIFDTH-GOSISDBHSA-N	1	0	434.580	4.717	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N+](C)(C[C@@H]4CCCCO4)CC3)sc2cc1OC	ZINC000028463451	717115895	/nfs/dbraw/zinc/11/58/95/717115895.db2.gz	ABNOJWGKGYSFSX-VZUFCGGYSA-N	1	0	432.606	4.917	1	5		IJBFRO
COc1cc2cc(C(=O)[C@H]3CC[N+](C)(Cc4ccccc4)CC[C@H]3O)sc2cc1OC	ZINC000036286881	717125377	/nfs/dbraw/zinc/12/53/77/717125377.db2.gz	WCCVUCMETCYHRK-LUOUWCQUSA-N	1	0	440.585	4.519	1	5		IJBFRO
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CC[N@@H+](CCc1ccc([N+](=O)[O-])cc1)C2	ZINC000026145582	563028978	/nfs/dbraw/zinc/02/89/78/563028978.db2.gz	KFMLWKYJGFGILS-UHFFFAOYSA-N	1	0	441.940	4.724	1	5		IJBFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1	ZINC000028564997	563057892	/nfs/dbraw/zinc/05/78/92/563057892.db2.gz	UHPZARWNKXYBIY-CLJLJLNGSA-N	1	0	447.579	4.684	1	5		IJBFRO
COc1cc2c3cnc4cc5c(cc4c3cc([C@@H](O)CCC[NH+](C)C)c2cc1OC)OCO5	ZINC000040430019	563103408	/nfs/dbraw/zinc/10/34/08/563103408.db2.gz	MCYVKOUXLAXNAZ-QFIPXVFZSA-N	1	0	448.519	4.662	1	5		IJBFRO
CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2	ZINC000073157092	563169143	/nfs/dbraw/zinc/16/91/43/563169143.db2.gz	UZEVBPRKTBGQEP-RJYCBYKVSA-N	1	0	425.637	4.896	1	5		IJBFRO
CCC[N@@H+]1CCc2c3cc(OC)c(OC)c(OC)c3c3cc(OC)c(OC)cc3c2C1	ZINC000095574629	563185405	/nfs/dbraw/zinc/18/54/05/563185405.db2.gz	PAMFPKCXSWJIDM-UHFFFAOYSA-N	1	0	425.525	4.804	1	5		IJBFRO
C[N+]1(C[C@@H]2c3cc(F)ccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209466931	717161158	/nfs/dbraw/zinc/16/11/58/717161158.db2.gz	LQMXQUYWTHPKGP-XZOQPEGZSA-N	1	0	441.954	4.516	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CC[N@@+](C)(Cc4ccccc4)CC[C@@H]3O)sc2cc1OC	ZINC000261180990	717179613	/nfs/dbraw/zinc/17/96/13/717179613.db2.gz	WCCVUCMETCYHRK-BVFVYWQFSA-N	1	0	440.585	4.519	1	5		IJBFRO
Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCC[NH2+]2)c1	ZINC000026579519	563034102	/nfs/dbraw/zinc/03/41/02/563034102.db2.gz	CHQBMOWBXUMZQU-INIZCTEOSA-N	1	0	441.915	4.894	1	5		IJBFRO
COc1cc2c(cc1OC)C[N+]1(Cc3ccccc3)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000042876710	717127864	/nfs/dbraw/zinc/12/78/64/717127864.db2.gz	PDQOHBVCBCNUAB-YFIOFSHDSA-N	1	0	430.524	4.803	1	5		IJBFRO
Cn1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1	ZINC000103288770	717146693	/nfs/dbraw/zinc/14/66/93/717146693.db2.gz	LUOBQRVUQRDMPE-DZHMJCDGSA-N	1	0	438.636	4.732	1	5		IJBFRO
COc1ccc2c(c1)c1nn(CC[NH+]3CCCC3)c3cc4c(c(c31)n2C)C=CC(C)(C)O4	ZINC000026578108	563034020	/nfs/dbraw/zinc/03/40/20/563034020.db2.gz	NYEXGQFBKZRKBN-UHFFFAOYSA-N	1	0	430.552	4.970	1	5		IJBFRO
C[N@+]12CCCC[C@H]1[C@@H](CN1C(=O)Cc3c4ccccc4c(c4ccccc43)CC1=O)CCC2	ZINC000254127880	717169939	/nfs/dbraw/zinc/16/99/39/717169939.db2.gz	COVRFRZXBPXMME-APMFXMBPSA-N	1	0	441.595	4.856	1	5		IJBFRO
COc1cc2cc(C(=O)[C@H]3CC[N+](C)(Cc4ccccc4)CC[C@@H]3O)sc2cc1OC	ZINC000169359960	717156142	/nfs/dbraw/zinc/15/61/42/717156142.db2.gz	WCCVUCMETCYHRK-JRPFNRNASA-N	1	0	440.585	4.519	1	5		IJBFRO
COc1ccc2c(c1OC)C[N@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000253640363	717166711	/nfs/dbraw/zinc/16/67/11/717166711.db2.gz	ZTCXXLUNOLOKTQ-NEKDWFFYSA-N	1	0	430.524	4.803	1	5		IJBFRO
COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1	ZINC000005544519	562944107	/nfs/dbraw/zinc/94/41/07/562944107.db2.gz	ZNPZRHFEKKYHGT-WMZHIEFXSA-N	1	0	434.540	4.808	1	5		IJBFRO
[NH3+]CCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc12	ZINC000095593223	563190664	/nfs/dbraw/zinc/19/06/64/563190664.db2.gz	WXGUQSXRZVQOFV-UHFFFAOYSA-N	1	0	433.464	4.827	1	5		IJBFRO
CC[N+]1(C[C@@H]2c3ccccc3CCN2C(=O)[C@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209488386	717161083	/nfs/dbraw/zinc/16/10/83/717161083.db2.gz	ZOEOHYIBEYMINZ-BJKOFHAPSA-N	1	0	437.991	4.767	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N@+](C)(C[C@@H]4CCCCO4)CC3)sc2cc1OC	ZINC000253694447	717167759	/nfs/dbraw/zinc/16/77/59/717167759.db2.gz	ABNOJWGKGYSFSX-MIAKESKMSA-N	1	0	432.606	4.917	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N@@+](C)(C[C@@H]4CCCCO4)CC3)sc2cc1OC	ZINC000253694452	717167927	/nfs/dbraw/zinc/16/79/27/717167927.db2.gz	ABNOJWGKGYSFSX-VDABOFBKSA-N	1	0	432.606	4.917	1	5		IJBFRO
CCCC(=O)Oc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CC[NH+](CC)CC)[nH]c4c2c1	ZINC000027525093	563043190	/nfs/dbraw/zinc/04/31/90/563043190.db2.gz	KGOILRBDUYZGIH-UHFFFAOYSA-N	1	0	437.500	4.626	1	5		IJBFRO
C[N+]1(CCCc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802153	717124770	/nfs/dbraw/zinc/12/47/70/717124770.db2.gz	MKNASJNZVVEVJG-XIDOUCRZSA-O	1	0	440.611	4.807	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CC[N+](C)(Cc4ccccc4)CC[C@H]3O)sc2cc1OC	ZINC000036286884	717125173	/nfs/dbraw/zinc/12/51/73/717125173.db2.gz	WCCVUCMETCYHRK-FUHTXCSMSA-N	1	0	440.585	4.519	1	5		IJBFRO
COc1ccc2c(c1OC)C[N@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000253640365	717166657	/nfs/dbraw/zinc/16/66/57/717166657.db2.gz	ZTCXXLUNOLOKTQ-QDPGVEIFSA-N	1	0	430.524	4.803	1	5		IJBFRO
CC(=O)c1c(=O)n(CC[N+](C)(C)C)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1	ZINC000029208582	563076511	/nfs/dbraw/zinc/07/65/11/563076511.db2.gz	SHGDHMYPHJUVBZ-UHFFFAOYSA-N	1	0	445.370	4.793	1	5		IJBFRO
C[N+]1(C[C@@H]2c3cc(F)ccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209466878	717161186	/nfs/dbraw/zinc/16/11/86/717161186.db2.gz	LQMXQUYWTHPKGP-DHIUTWEWSA-N	1	0	441.954	4.516	1	5		IJBFRO
O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@@H]2CCCC[NH2+]2)c1-c1cccs1	ZINC000001487530	562922248	/nfs/dbraw/zinc/92/22/48/562922248.db2.gz	KOHSYYWXDQLZCT-LBPRGKRZSA-N	1	0	433.917	4.729	1	5		IJBFRO
CC[NH+](CC)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1	ZINC000013603167	562996961	/nfs/dbraw/zinc/99/69/61/562996961.db2.gz	SIUIOIMGSVGHKG-UHFFFAOYSA-N	1	0	429.520	4.654	1	5		IJBFRO
O=[N+]([O-])c1ccc(-n2c3cc(Cl)c(Cl)cc3nc2C2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000027755852	563046818	/nfs/dbraw/zinc/04/68/18/563046818.db2.gz	JIBCGVZLCBDSMN-UHFFFAOYSA-N	1	0	436.255	4.616	1	5		IJBFRO
O=[N+]([O-])c1cc2c(cc1/C=C/c1sc(Nc3ccccc3)n[n+]1-c1ccccc1)OCO2	ZINC000029063834	563073808	/nfs/dbraw/zinc/07/38/08/563073808.db2.gz	QJUWCSHUEWODQF-VAWYXSNFSA-N	1	0	445.480	4.971	1	5		IJBFRO
[NH3+]CCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4[N+](=O)[O-])cc3)cc12	ZINC000095595044	563191172	/nfs/dbraw/zinc/19/11/72/563191172.db2.gz	RSBLTCHMMIJLMZ-UHFFFAOYSA-N	1	0	433.464	4.827	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@H](C(=O)C[C@@H]1C=CC[N+](C)(Cc3ccccc3)CC1)C2	ZINC000036286894	717125242	/nfs/dbraw/zinc/12/52/42/717125242.db2.gz	XXUAMLUZORJNNC-SXYYHFOHSA-N	1	0	438.613	4.903	1	5		IJBFRO
COc1ccc2c(c1OC)C[N@@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000253640358	717166686	/nfs/dbraw/zinc/16/66/86/717166686.db2.gz	ZTCXXLUNOLOKTQ-FIPFOOKPSA-N	1	0	430.524	4.803	1	5		IJBFRO
C[N@+]12CCCC[C@H]1[C@H](CN1C(=O)Cc3c4ccccc4c(c4ccccc43)CC1=O)CCC2	ZINC000254127884	717169910	/nfs/dbraw/zinc/16/99/10/717169910.db2.gz	COVRFRZXBPXMME-XYQUQUKTSA-N	1	0	441.595	4.856	1	5		IJBFRO
C[N+]1(Cc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1	ZINC000034802352	563087707	/nfs/dbraw/zinc/08/77/07/563087707.db2.gz	FHBGWWMCNBBQMJ-UHFFFAOYSA-O	1	0	426.584	4.765	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CC[N+](C)(Cc4ccccc4)CC[C@@H]3O)sc2cc1OC	ZINC000058655315	717130909	/nfs/dbraw/zinc/13/09/09/717130909.db2.gz	WCCVUCMETCYHRK-YJIDZIMYSA-N	1	0	440.585	4.519	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@H](C(=O)C[C@H]1C=CC[N@@+](C)(Cc3ccccc3)CC1)C2	ZINC000253837880	717168780	/nfs/dbraw/zinc/16/87/80/717168780.db2.gz	XXUAMLUZORJNNC-FNLHRSDSSA-N	1	0	438.613	4.903	1	5		IJBFRO
C[N@@+]1(CCCc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261137692	717178984	/nfs/dbraw/zinc/17/89/84/717178984.db2.gz	MKNASJNZVVEVJG-QVWWMRLHSA-O	1	0	440.611	4.807	1	5		IJBFRO
O=C1NC(=O)c2c3c4cccc5c4n(c3c3[nH]c4cc(C[NH+]6CCCC6)ccc4c3c21)CCC5	ZINC000014945588	563015397	/nfs/dbraw/zinc/01/53/97/563015397.db2.gz	FPGWTAMFFQEERZ-UHFFFAOYSA-N	1	0	448.526	4.855	1	5		IJBFRO
O=C(Nc1cccc(OC2CC[NH+](Cc3ccccc3)CC2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000045167133	563122309	/nfs/dbraw/zinc/12/23/09/563122309.db2.gz	FWURIQYVLUPHHI-UHFFFAOYSA-N	1	0	431.492	4.891	1	5		IJBFRO
COc1ccc2c(c1OC)C[N+]1(Cc3ccccc3)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000043523621	717128862	/nfs/dbraw/zinc/12/88/62/717128862.db2.gz	ZTCXXLUNOLOKTQ-YFIOFSHDSA-N	1	0	430.524	4.803	1	5		IJBFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000073196671	717134163	/nfs/dbraw/zinc/13/41/63/717134163.db2.gz	DVEKJMIGSBNUCB-YXWZOGTMSA-N	1	0	447.643	4.783	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@@H](C(=O)C[C@H]1C=CC[N+](C)(Cc3ccccc3)CC1)C2	ZINC000169347814	717155804	/nfs/dbraw/zinc/15/58/04/717155804.db2.gz	XXUAMLUZORJNNC-TWUNHGOMSA-N	1	0	438.613	4.903	1	5		IJBFRO
COc1cc2c(cc1OC)C[N@@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000253806751	717168797	/nfs/dbraw/zinc/16/87/97/717168797.db2.gz	PDQOHBVCBCNUAB-LXFBAYGMSA-N	1	0	430.524	4.803	1	5		IJBFRO
COc1cc2c(cc1OC)C[N@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000253806763	717168813	/nfs/dbraw/zinc/16/88/13/717168813.db2.gz	PDQOHBVCBCNUAB-QDPGVEIFSA-N	1	0	430.524	4.803	1	5		IJBFRO
C[N+](C)(Cc1ccc(NC(=O)C2=Cc3ccc(Cl)cc3OC2)cc1)C1CCOCC1	ZINC000034804389	563087886	/nfs/dbraw/zinc/08/78/86/563087886.db2.gz	GVYXGABQUWIFOF-UHFFFAOYSA-O	1	0	427.952	4.510	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@H](C(=O)C[C@H]1C=CC[N+](C)(Cc3ccccc3)CC1)C2	ZINC000036286897	717125141	/nfs/dbraw/zinc/12/51/41/717125141.db2.gz	XXUAMLUZORJNNC-RZUYQHNOSA-N	1	0	438.613	4.903	1	5		IJBFRO
COc1ccc2c(c1OC)C[N+]1(Cc3ccccc3)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000043523618	717129047	/nfs/dbraw/zinc/12/90/47/717129047.db2.gz	ZTCXXLUNOLOKTQ-UHFKCPIBSA-N	1	0	430.524	4.803	1	5		IJBFRO
COc1ccc2c(c1OC)C[N@@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000253640361	717166629	/nfs/dbraw/zinc/16/66/29/717166629.db2.gz	ZTCXXLUNOLOKTQ-LXFBAYGMSA-N	1	0	430.524	4.803	1	5		IJBFRO
CNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1	ZINC000013646410	562998718	/nfs/dbraw/zinc/99/87/18/562998718.db2.gz	DNSUFPJFKSCBRT-UHFFFAOYSA-N	1	0	446.503	4.565	1	5	in-vivo	IJBFRO
COc1cc2c3cnc4cc5c(cc4c3cc([C@H](O)CCC[NH+](C)C)c2cc1OC)OCO5	ZINC000040430021	563103346	/nfs/dbraw/zinc/10/33/46/563103346.db2.gz	MCYVKOUXLAXNAZ-JOCHJYFZSA-N	1	0	448.519	4.662	1	5		IJBFRO
Cc1ccc([N+](=O)[O-])c(N2CC[NH+](CCCNc3ccnc4cc(Cl)ccc43)CC2)c1	ZINC000064560378	563156292	/nfs/dbraw/zinc/15/62/92/563156292.db2.gz	XLZYUHMZKUIYSO-UHFFFAOYSA-N	1	0	439.947	4.729	1	5		IJBFRO
C[N@+]12CCCC[C@@H]1[C@@H](CN1C(=O)Cc3c4ccccc4c(c4ccccc43)CC1=O)CCC2	ZINC000254127882	717169812	/nfs/dbraw/zinc/16/98/12/717169812.db2.gz	COVRFRZXBPXMME-QDSGMSMLSA-N	1	0	441.595	4.856	1	5		IJBFRO
COc1cc2ccc3c4cc(OC)c(OC)cc4c(NCC[NH+](C)C)nc3c2cc1OC	ZINC000013600450	562996749	/nfs/dbraw/zinc/99/67/49/562996749.db2.gz	KYQCARMOODQZHT-UHFFFAOYSA-N	1	0	435.524	4.549	1	5		IJBFRO
CC[N@H+](CCCCCN(C(C)=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1	ZINC000013738621	563002882	/nfs/dbraw/zinc/00/28/82/563002882.db2.gz	FNNJASPFRMWKET-SAPNQHFASA-N	1	0	437.540	4.676	1	5		IJBFRO
CN(C)c1ccc2c(c1)sc1cc(=[N+](C)C)ccc-1c2-c1ccc(N2CCOCC2)cc1	ZINC000040934123	563112371	/nfs/dbraw/zinc/11/23/71/563112371.db2.gz	KXVITJPQVZAWEM-UHFFFAOYSA-N	1	0	444.624	4.608	1	5		IJBFRO
COc1cc2c(cc1OC)S[C@@H](C(=O)C[C@@H]1C=CC[N+](C)(Cc3ccccc3)CC1)C2	ZINC000169347812	717155957	/nfs/dbraw/zinc/15/59/57/717155957.db2.gz	XXUAMLUZORJNNC-UQMVOGQWSA-N	1	0	438.613	4.903	1	5		IJBFRO
COc1cc2c(cc1OC)C[N@@+]1(Cc3ccccc3)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000253806744	717168576	/nfs/dbraw/zinc/16/85/76/717168576.db2.gz	PDQOHBVCBCNUAB-FIPFOOKPSA-N	1	0	430.524	4.803	1	5		IJBFRO
Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCC[NH2+]2)c1	ZINC000026579360	563034131	/nfs/dbraw/zinc/03/41/31/563034131.db2.gz	CHQBMOWBXUMZQU-MRXNPFEDSA-N	1	0	441.915	4.894	1	5		IJBFRO
O=C1NC(=O)c2c3c4cc(OCc5ccccc5)ccc4[nH]c3c3[nH]c4cc[nH+]cc4c3c21	ZINC000040953761	563114357	/nfs/dbraw/zinc/11/43/57/563114357.db2.gz	PJHIDXBBDKQFEC-UHFFFAOYSA-N	1	0	432.439	4.813	1	5		IJBFRO
CC[NH+](CC)CCC[C@H](C)Nc1ncc([N+](=O)[O-])c(Nc2ccc3ncsc3c2)n1	ZINC000064527565	563154562	/nfs/dbraw/zinc/15/45/62/563154562.db2.gz	RLLGKIGDNTVCEP-AWEZNQCLSA-N	1	0	429.550	4.661	1	5		IJBFRO
C[N+]12CCCC[C@@H]1[C@@H](CN1C(=O)Cc3c4ccccc4c(c4ccccc43)CC1=O)CCC2	ZINC000031872284	717120370	/nfs/dbraw/zinc/12/03/70/717120370.db2.gz	COVRFRZXBPXMME-GFMHNBHASA-N	1	0	441.595	4.856	1	5		IJBFRO
CC[N+]1(C[C@H]2c3ccccc3CCN2C(=O)[C@@H]2CC(=O)c3ccc(Cl)cc32)CCCC1	ZINC000209488356	717161169	/nfs/dbraw/zinc/16/11/69/717161169.db2.gz	ZOEOHYIBEYMINZ-RPWUZVMVSA-N	1	0	437.991	4.767	1	5		IJBFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N@+](C)(C[C@H]4CCCCO4)CC3)sc2cc1OC	ZINC000253694438	717167980	/nfs/dbraw/zinc/16/79/80/717167980.db2.gz	ABNOJWGKGYSFSX-IZJXBPLLSA-N	1	0	432.606	4.917	1	5		IJBFRO
COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC[N+](C)(C)C)C(=O)[C@@H]2C)cc1	ZINC000013450786	562987318	/nfs/dbraw/zinc/98/73/18/562987318.db2.gz	AAHOTZXGAGTDRL-VQIMIIECSA-N	1	0	435.510	4.729	1	5		IJBFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1cccc([N+](=O)[O-])c1	ZINC000028564818	563057966	/nfs/dbraw/zinc/05/79/66/563057966.db2.gz	BUYMPOCSZLJXOY-CLJLJLNGSA-N	1	0	447.579	4.684	1	5		IJBFRO
O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)C2)cc1	ZINC000028961972	563070820	/nfs/dbraw/zinc/07/08/20/563070820.db2.gz	BNNXTUGRDIUUBD-SANMLTNESA-N	1	0	442.519	4.783	1	5		IJBFRO