smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918009	563111696	/nfs/dbraw/zinc/11/16/96/563111696.db2.gz	HAHJMDJDZPFDRI-OAQYLSRUSA-N	1	1	431.443	3.263	1	5		IGBFMO
O=C(CN1CCCC1)Nc1ccc2cc3ccc(NC(=O)C[NH+]4CCCC4)cc3nc2c1	ZINC000013679549	563000757	/nfs/dbraw/zinc/00/07/57/563000757.db2.gz	RGHKPLRVHYUFND-UHFFFAOYSA-N	1	1	431.540	3.457	1	5		IGBFMO
COc1ccc(NC(=S)NCCOCC[N@@H+](C)Cc2cccc([N+](=O)[O-])c2)cc1OC	ZINC000013742426	563003419	/nfs/dbraw/zinc/00/34/19/563003419.db2.gz	IIFXEZWTVNGNEY-UHFFFAOYSA-N	1	1	448.545	3.047	1	5		IGBFMO
O=C(NCc1ccco1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059938849	563146933	/nfs/dbraw/zinc/14/69/33/563146933.db2.gz	NHYQBKKEJXZFIW-XUZZJYLKSA-N	1	1	446.463	3.109	3	5		IGBFMO
O=C(CC[NH+]1CCOCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	ZINC000096258317	563196562	/nfs/dbraw/zinc/19/65/62/563196562.db2.gz	HAYSFYXYOUEPDQ-UHFFFAOYSA-N	1	1	441.491	3.143	1	5		IGBFMO
C[C@H]1CN(c2ccccc2[N+](=O)[O-])C[C@H](C)[NH+]1CCN1C(=O)CC2(CCCC2)CC1=O	ZINC000013560165	562994156	/nfs/dbraw/zinc/99/41/56/562994156.db2.gz	BFZPCLNPQUOCAP-ROUUACIJSA-N	1	1	428.533	3.203	1	5		IGBFMO
CC(C)CCNC(=O)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059878650	563146888	/nfs/dbraw/zinc/14/68/88/563146888.db2.gz	CTRKQUBNIIMGIZ-QPPBQGQZSA-N	1	1	436.512	3.362	3	5		IGBFMO
C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccccc1)C2	ZINC000029205089	563076442	/nfs/dbraw/zinc/07/64/42/563076442.db2.gz	XFDVAPZJHKZTNE-CLAROIROSA-N	1	1	438.480	3.389	1	5		IGBFMO
COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1ccc([N+](=O)[O-])cc1)CC2	ZINC000029317256	563077693	/nfs/dbraw/zinc/07/76/93/563077693.db2.gz	QLZSRDNOMAPMII-UHFFFAOYSA-N	1	1	441.528	3.104	1	5		IGBFMO
Cc1ccccc1-c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C[NH2+]CCN1CCN(C)CC1	ZINC000096938565	563199851	/nfs/dbraw/zinc/19/98/51/563199851.db2.gz	NCLBFCMPIVMVDI-UHFFFAOYSA-N	1	1	434.544	3.093	1	5		IGBFMO
O=[N+]([O-])c1cccc([C@H]2C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4C3CC3)[C@@H](O6)[C@H]2O)c1	ZINC000026833549	563037226	/nfs/dbraw/zinc/03/72/26/563037226.db2.gz	HEMSOMFJCRMPBM-SSFYISIOSA-N	1	1	434.492	3.257	1	5		IGBFMO
CCOC(=O)C1=NO[C@@H](c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)cc2)C1	ZINC000040407685	563101397	/nfs/dbraw/zinc/10/13/97/563101397.db2.gz	NFUFTMONVPFNTO-JOCHJYFZSA-N	1	1	438.484	3.298	1	5		IGBFMO
O=[N+]([O-])c1cccc([C@H]2C[C@@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4C3CC3)[C@@H](O6)[C@H]2O)c1	ZINC000026833545	563037271	/nfs/dbraw/zinc/03/72/71/563037271.db2.gz	HEMSOMFJCRMPBM-NVSPUQMWSA-N	1	1	434.492	3.257	1	5		IGBFMO
C[NH+](C)CCN1C(=O)c2c3c4cnccc4[nH]c3c3[nH]c4cc5c(cc4c3c2C1=O)OCO5	ZINC000040424776	563103069	/nfs/dbraw/zinc/10/30/69/563103069.db2.gz	OXJCYQHHZFUZIS-UHFFFAOYSA-N	1	1	441.447	3.237	1	5		IGBFMO
O=C(NCc1ccco1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059938848	563146898	/nfs/dbraw/zinc/14/68/98/563146898.db2.gz	NHYQBKKEJXZFIW-ZJSXRUAMSA-N	1	1	446.463	3.109	3	5		IGBFMO
CCOC(=O)CCN1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000029324800	563078020	/nfs/dbraw/zinc/07/80/20/563078020.db2.gz	NRSNWBAFTXUKAZ-DEOSSOPVSA-N	1	1	441.528	3.272	1	5		IGBFMO
CCOC(=O)CC[NH+]1CCN(CCO[C@@H](c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000029324800	563078021	/nfs/dbraw/zinc/07/80/21/563078021.db2.gz	NRSNWBAFTXUKAZ-DEOSSOPVSA-N	1	1	441.528	3.272	1	5		IGBFMO
C[N@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccccc1)C2	ZINC000036177048	563091624	/nfs/dbraw/zinc/09/16/24/563091624.db2.gz	XFDVAPZJHKZTNE-MLNNCEHLSA-N	1	1	438.480	3.389	1	5		IGBFMO
CNc1nc(O)c([C@@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)s1	ZINC000169320538	717155329	/nfs/dbraw/zinc/15/53/29/717155329.db2.gz	IRGFSVOFULQTKT-KBXCAEBGSA-O	1	1	431.582	3.432	1	5		IGBFMO
CNC1=NC(=O)C([C@@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320538	717155331	/nfs/dbraw/zinc/15/53/31/717155331.db2.gz	IRGFSVOFULQTKT-KBXCAEBGSA-O	1	1	431.582	3.432	1	5		IGBFMO
O=C(NCc1ccco1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059822655	563146740	/nfs/dbraw/zinc/14/67/40/563146740.db2.gz	YMMUYVVSLVQQMG-XUZZJYLKSA-N	1	1	446.463	3.109	3	5		IGBFMO
Cc1c2c(cc3c1ccnc3C(=O)NCCC[NH+]1CCOCC1)c1cc(O)ccc1n2C	ZINC000026492733	563032532	/nfs/dbraw/zinc/03/25/32/563032532.db2.gz	AQMYEFQXRIHTAU-UHFFFAOYSA-N	1	1	432.524	3.346	1	5		IGBFMO
CC(C)CCNC(=O)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059878649	563146895	/nfs/dbraw/zinc/14/68/95/563146895.db2.gz	CTRKQUBNIIMGIZ-ZJSXRUAMSA-N	1	1	436.512	3.362	3	5		IGBFMO
CC(C)CCNC(=O)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695563	563147076	/nfs/dbraw/zinc/14/70/76/563147076.db2.gz	FWFLWDPOEUMHFK-QPPBQGQZSA-N	1	1	436.512	3.362	3	5		IGBFMO
C[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@@H](C)[NH+]1CCN1C(=O)CC2(CCCC2)CC1=O	ZINC000013560162	562994180	/nfs/dbraw/zinc/99/41/80/562994180.db2.gz	BFZPCLNPQUOCAP-QZTJIDSGSA-N	1	1	428.533	3.203	1	5		IGBFMO
CC(C)C[NH+](CCCN1CCN(CCCNc2ccc([N+](=O)[O-])cn2)CC1)CC(C)C	ZINC000027209232	563040935	/nfs/dbraw/zinc/04/09/35/563040935.db2.gz	AFGBGMCOIBEMRZ-UHFFFAOYSA-N	1	1	434.629	3.414	1	5		IGBFMO
CCOC(=O)C1=NO[C@H](c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)cc2)C1	ZINC000040407681	563101461	/nfs/dbraw/zinc/10/14/61/563101461.db2.gz	NFUFTMONVPFNTO-QFIPXVFZSA-N	1	1	438.484	3.298	1	5		IGBFMO
CC[NH+](CC)CC(=O)N[C@@H]1Cc2c(cc(OC)c3c(=O)c4ccccc4oc23)OC1(C)C	ZINC000028705865	563062010	/nfs/dbraw/zinc/06/20/10/563062010.db2.gz	KSEKLLZKYDCRDM-HXUWFJFHSA-N	1	1	438.524	3.495	1	5		IGBFMO
O=C(NCc1ccco1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478405	562989163	/nfs/dbraw/zinc/98/91/63/562989163.db2.gz	YMMUYVVSLVQQMG-QPPBQGQZSA-N	1	1	446.463	3.109	3	5		IGBFMO
CCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918120	563111793	/nfs/dbraw/zinc/11/17/93/563111793.db2.gz	CHQNQAYCCIARGE-NRFANRHFSA-N	1	1	431.443	3.265	1	5		IGBFMO
CCOC(=[NH2+])c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1	ZINC000071296142	563161674	/nfs/dbraw/zinc/16/16/74/563161674.db2.gz	NVEXNKMNWILMFP-UHFFFAOYSA-N	1	1	428.474	3.395	1	5		IGBFMO
CNc1nc(O)c([C@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)s1	ZINC000169320545	717155321	/nfs/dbraw/zinc/15/53/21/717155321.db2.gz	IRGFSVOFULQTKT-KDOFPFPSSA-O	1	1	431.582	3.432	1	5		IGBFMO
CNC1=NC(=O)C([C@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320545	717155324	/nfs/dbraw/zinc/15/53/24/717155324.db2.gz	IRGFSVOFULQTKT-KDOFPFPSSA-O	1	1	431.582	3.432	1	5		IGBFMO
C[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@H](C)[N@H+]1CCN1C(=O)CC2(CCCC2)CC1=O	ZINC000013560164	562994227	/nfs/dbraw/zinc/99/42/27/562994227.db2.gz	BFZPCLNPQUOCAP-HDICACEKSA-N	1	1	428.533	3.203	1	5		IGBFMO
C[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@H](C)[N@@H+]1CCN1C(=O)CC2(CCCC2)CC1=O	ZINC000013560164	562994229	/nfs/dbraw/zinc/99/42/29/562994229.db2.gz	BFZPCLNPQUOCAP-HDICACEKSA-N	1	1	428.533	3.203	1	5		IGBFMO
CCOC(=O)CCN1CC[NH+](CCO[C@H](c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000029324805	563078013	/nfs/dbraw/zinc/07/80/13/563078013.db2.gz	NRSNWBAFTXUKAZ-XMMPIXPASA-N	1	1	441.528	3.272	1	5		IGBFMO
CCOC(=O)CC[NH+]1CCN(CCO[C@H](c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000029324805	563078014	/nfs/dbraw/zinc/07/80/14/563078014.db2.gz	NRSNWBAFTXUKAZ-XMMPIXPASA-N	1	1	441.528	3.272	1	5		IGBFMO
CC(C)CCNC(=O)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695562	563147080	/nfs/dbraw/zinc/14/70/80/563147080.db2.gz	FWFLWDPOEUMHFK-ZJSXRUAMSA-N	1	1	436.512	3.362	3	5		IGBFMO
CCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918119	563111761	/nfs/dbraw/zinc/11/17/61/563111761.db2.gz	CHQNQAYCCIARGE-OAQYLSRUSA-N	1	1	431.443	3.265	1	5		IGBFMO
COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2	ZINC000095607703	563194245	/nfs/dbraw/zinc/19/42/45/563194245.db2.gz	HBJJOFXBBJNZHP-CALCHBBNSA-N	1	1	438.528	3.264	1	5		IGBFMO
COc1ccc(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]3[NH2+]C2CC2)cc1	ZINC000003920925	562939269	/nfs/dbraw/zinc/93/92/69/562939269.db2.gz	HWADWMAQVCHLHJ-FCHUYYIVSA-N	1	1	441.484	3.110	1	5	in-vitro	IGBFMO
C[N@@H+](CCc1ccccc1)C1CCN(C(=O)c2cc3ccc(=O)[nH]c3c([N+](=O)[O-])c2)CC1	ZINC000026818835	563036882	/nfs/dbraw/zinc/03/68/82/563036882.db2.gz	CKAQKJXEGFUGGK-UHFFFAOYSA-N	1	1	434.496	3.215	1	5		IGBFMO
O=C(NCc1ccco1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059822654	563146709	/nfs/dbraw/zinc/14/67/09/563146709.db2.gz	YMMUYVVSLVQQMG-ZJSXRUAMSA-N	1	1	446.463	3.109	3	5		IGBFMO
O=C(NCc1ccco1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000013478413	562989126	/nfs/dbraw/zinc/98/91/26/562989126.db2.gz	NHYQBKKEJXZFIW-QPPBQGQZSA-N	1	1	446.463	3.109	3	5		IGBFMO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1Br)C2	ZINC000072179121	563166439	/nfs/dbraw/zinc/16/64/39/563166439.db2.gz	UPBZLIXJPVSTII-VIFPVBQESA-N	1	1	437.172	3.003	1	5		IGBFMO
CNc1nc(O)c([C@@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)s1	ZINC000169320541	717155455	/nfs/dbraw/zinc/15/54/55/717155455.db2.gz	IRGFSVOFULQTKT-KSSFIOAISA-O	1	1	431.582	3.432	1	5		IGBFMO
CNC1=NC(=O)C([C@@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320541	717155457	/nfs/dbraw/zinc/15/54/57/717155457.db2.gz	IRGFSVOFULQTKT-KSSFIOAISA-O	1	1	431.582	3.432	1	5		IGBFMO
C[N@@H+](CCc1ccccc1)C1CCN(C(=O)c2cc3c(c([N+](=O)[O-])c2)NC(=O)CC3)CC1	ZINC000026830041	563037164	/nfs/dbraw/zinc/03/71/64/563037164.db2.gz	DTEZOQWIQZKZAO-UHFFFAOYSA-N	1	1	436.512	3.259	1	5		IGBFMO
CNc1nc(O)c([C@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)s1	ZINC000169320543	717155480	/nfs/dbraw/zinc/15/54/80/717155480.db2.gz	IRGFSVOFULQTKT-RDTXWAMCSA-O	1	1	431.582	3.432	1	5		IGBFMO
CNC1=NC(=O)C([C@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320543	717155482	/nfs/dbraw/zinc/15/54/82/717155482.db2.gz	IRGFSVOFULQTKT-RDTXWAMCSA-O	1	1	431.582	3.432	1	5		IGBFMO
CC[NH+](CC)CC(=O)N[C@H]1Cc2c(cc(OC)c3c(=O)c4ccccc4oc23)OC1(C)C	ZINC000028705868	563062012	/nfs/dbraw/zinc/06/20/12/563062012.db2.gz	KSEKLLZKYDCRDM-FQEVSTJZSA-N	1	1	438.524	3.495	1	5		IGBFMO
CC(C)[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918010	563111645	/nfs/dbraw/zinc/11/16/45/563111645.db2.gz	HAHJMDJDZPFDRI-NRFANRHFSA-N	1	1	431.443	3.263	1	5		IGBFMO