smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cccc([N+](=O)[O-])c1	ZINC000071980132	522143548	/nfs/dbraw/zinc/14/35/48/522143548.db2.gz	RWEQCEGKOHYSOV-CQSZACIVSA-N	-1	3	363.370	1.332	40	5		FDBBHM
O=C(C1=NO[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12)c1ccccc1	ZINC000003848782	204111787	/nfs/dbraw/zinc/11/17/87/204111787.db2.gz	JWJIDCDPKNBZNN-XJKSGUPXSA-N	-1	3	365.301	1.722	40	5		FDBBHM
Nc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H](NCc1ccccc1)C(=O)[O-]	ZINC000065090350	205316546	/nfs/dbraw/zinc/31/65/46/205316546.db2.gz	OUTXRUAQSRWVDJ-OAHLLOKOSA-N	-1	3	358.354	1.749	40	5		FDBBHM
COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc([N+](=O)[O-])c1[O-]	ZINC000409345392	570752883	/nfs/dbraw/zinc/75/28/83/570752883.db2.gz	LVYKTUSSAWPAKC-IHWYPQMZSA-N	-1	3	350.243	1.589	40	5		FDBBHM
CC(=O)[N-]c1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=S)s1	ZINC000016321591	518749194	/nfs/dbraw/zinc/74/91/94/518749194.db2.gz	YBEMHJZLZRPYHT-UHFFFAOYSA-N	-1	3	360.398	1.778	40	5		FDBBHM
COc1ccccc1OCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000069078938	521796168	/nfs/dbraw/zinc/79/61/68/521796168.db2.gz	JDYRNJQLTVRQAZ-UHFFFAOYSA-N	-1	3	352.368	1.961	40	5		FDBBHM
Cc1ccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000039880951	205047732	/nfs/dbraw/zinc/04/77/32/205047732.db2.gz	LPJOKFWEWSDHER-CQSZACIVSA-N	-1	3	358.354	1.870	40	5		FDBBHM
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000005900549	207122526	/nfs/dbraw/zinc/12/25/26/207122526.db2.gz	QGFIIXQFCSEDHH-HOTGVXAUSA-N	-1	3	366.395	1.109	40	5		FDBBHM
Nc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](NCc1ccccc1)C(=O)[O-]	ZINC000065090349	522780709	/nfs/dbraw/zinc/78/07/09/522780709.db2.gz	OUTXRUAQSRWVDJ-HNNXBMFYSA-N	-1	3	358.354	1.749	40	5		FDBBHM
O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000005900546	207121497	/nfs/dbraw/zinc/12/14/97/207121497.db2.gz	QGFIIXQFCSEDHH-JKSUJKDBSA-N	-1	3	366.395	1.109	40	5		FDBBHM
CC(C)(S[C@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O)[C@H](N)C(=O)[O-]	ZINC000006364149	207138457	/nfs/dbraw/zinc/13/84/57/207138457.db2.gz	SCDPTTDPWGMGSY-CMPLNLGQSA-N	-1	3	367.383	1.150	40	5		FDBBHM
CCOC(=O)[C@]([O-])(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F	ZINC000005598365	518350301	/nfs/dbraw/zinc/35/03/01/518350301.db2.gz	DPFBHYGWXUEDPC-GFCCVEGCSA-N	-1	3	350.249	1.780	40	5		FDBBHM
CC(C)=C1N=C2[N-]C(=O)C[C@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)N2N1	ZINC000010152996	518528781	/nfs/dbraw/zinc/52/87/81/518528781.db2.gz	DAXNTONVYPGUFA-GFCCVEGCSA-N	-1	3	358.358	1.158	40	5		FDBBHM
Cc1ccc(C(=O)N2[C@@H](C(=O)[O-])COC23CCN(C)CC3)cc1[N+](=O)[O-]	ZINC000071980042	522142568	/nfs/dbraw/zinc/14/25/68/522142568.db2.gz	LPFXNSJHOGZQDF-CQSZACIVSA-N	-1	3	363.370	1.251	40	5		FDBBHM
COC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000003152048	518259477	/nfs/dbraw/zinc/25/94/77/518259477.db2.gz	CMYFKULYHYYLQP-CYBMUJFWSA-N	-1	3	364.379	1.657	40	5		FDBBHM
CC(C)=C1N=C2[N-]C(=O)C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)N2N1	ZINC000010152999	518529389	/nfs/dbraw/zinc/52/93/89/518529389.db2.gz	ATBHGKFUKHJEQK-LBPRGKRZSA-N	-1	3	358.358	1.158	40	5		FDBBHM
O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000005900551	518359002	/nfs/dbraw/zinc/35/90/02/518359002.db2.gz	QGFIIXQFCSEDHH-HZPDHXFCSA-N	-1	3	366.395	1.109	40	5		FDBBHM
CC(C)(S[C@@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O)[C@H](N)C(=O)[O-]	ZINC000019594194	211240337	/nfs/dbraw/zinc/24/03/37/211240337.db2.gz	SCDPTTDPWGMGSY-ZYHUDNBSSA-N	-1	3	367.383	1.150	40	5		FDBBHM
COC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000003152049	518258904	/nfs/dbraw/zinc/25/89/04/518258904.db2.gz	CMYFKULYHYYLQP-ZDUSSCGKSA-N	-1	3	364.379	1.657	40	5		FDBBHM
CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071980129	221392958	/nfs/dbraw/zinc/39/29/58/221392958.db2.gz	HGDYQELKCICACS-AWEZNQCLSA-N	-1	3	363.370	1.332	40	5		FDBBHM
O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000005900553	518358246	/nfs/dbraw/zinc/35/82/46/518358246.db2.gz	QGFIIXQFCSEDHH-CVEARBPZSA-N	-1	3	366.395	1.109	40	5		FDBBHM
O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1cc(=O)[n-]c(=O)[nH]1	ZINC000408718281	570573746	/nfs/dbraw/zinc/57/37/46/570573746.db2.gz	QJLCSJQOBQEJLH-UHFFFAOYSA-N	-1	3	360.311	1.567	40	5		FDBBHM
Nc1ccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000072438835	522277707	/nfs/dbraw/zinc/27/77/07/522277707.db2.gz	PVHWFPZPXJGRAB-CYBMUJFWSA-N	-1	3	359.342	1.144	40	5		FDBBHM
O=C1[N-]N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]12)C31CC1	ZINC000169616553	525623823	/nfs/dbraw/zinc/62/38/23/525623823.db2.gz	VXATYHIRCKFCEU-GZZJDILISA-N	-1	3	370.321	1.709	40	5		FDBBHM
O=C(C1=NO[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12)c1ccccc1	ZINC000100355498	222242064	/nfs/dbraw/zinc/24/20/64/222242064.db2.gz	JWJIDCDPKNBZNN-CJNGLKHVSA-N	-1	3	365.301	1.722	40	5		FDBBHM
Cn1c2nc([N+](=O)[O-])n(Cc3c(F)cccc3Cl)c2c(=O)[n-]c1=O	ZINC000004911568	518318645	/nfs/dbraw/zinc/31/86/45/518318645.db2.gz	WPQATSXGAATVHC-UHFFFAOYSA-N	-1	3	353.697	1.172	40	5		FDBBHM
CC(C)(S[C@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O)[C@@H](N)C(=O)[O-]	ZINC000006364154	518369519	/nfs/dbraw/zinc/36/95/19/518369519.db2.gz	SCDPTTDPWGMGSY-JQWIXIFHSA-N	-1	3	367.383	1.150	40	5		FDBBHM
CCOCC(=O)[N-]N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000002597873	263145248	/nfs/dbraw/zinc/14/52/48/263145248.db2.gz	ILHFXEIFVHJZPM-XFFZJAGNSA-N	-1	3	351.340	1.699	40	5		FDBBHM
COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000036623610	519625108	/nfs/dbraw/zinc/62/51/08/519625108.db2.gz	CDNAPOVFWPLTHT-LLVKDONJSA-N	-1	3	353.356	1.275	40	5		FDBBHM
COC(=O)CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1	ZINC000224622037	537542736	/nfs/dbraw/zinc/54/27/36/537542736.db2.gz	DYAUORIPHUWSSX-UHFFFAOYSA-N	-1	3	354.369	1.964	40	5		FDBBHM
O=C([N-]c1nnc(CCN2CCOCC2)s1)c1ccccc1[N+](=O)[O-]	ZINC000095116118	671524010	/nfs/dbraw/zinc/52/40/10/671524010.db2.gz	XNUBXAWZFLUKNH-UHFFFAOYSA-N	-1	3	363.399	1.573	40	5		FDBBHM
CC(C)=C1N=C2[N-]C(=O)C[C@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)N2N1	ZINC000101772229	206227740	/nfs/dbraw/zinc/22/77/40/206227740.db2.gz	XBRUSEYEPVWEKH-GFCCVEGCSA-N	-1	3	358.358	1.158	40	5		FDBBHM
CC(C)=C1N=C2[N-]C(=O)C[C@@H](C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)N2N1	ZINC000101772226	206227948	/nfs/dbraw/zinc/22/79/48/206227948.db2.gz	XBRUSEYEPVWEKH-LBPRGKRZSA-N	-1	3	358.358	1.158	40	5		FDBBHM
CCc1cc2c(nc(C)n([N-]C(=O)Cn3cc([N+](=O)[O-])cn3)c2=O)s1	ZINC000002735475	518247547	/nfs/dbraw/zinc/24/75/47/518247547.db2.gz	UQDZQINPBDTXJT-UHFFFAOYSA-N	-1	3	362.371	1.204	40	5		FDBBHM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1ccc2c(c1)OCO2	ZINC000000879165	206138763	/nfs/dbraw/zinc/13/87/63/206138763.db2.gz	HLJWAJFHTUSKFZ-UHFFFAOYSA-N	-1	3	366.351	1.811	40	5		FDBBHM
CC(C)=C1N=C2[N-]C(=O)C[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)N2N1	ZINC000010153005	206254360	/nfs/dbraw/zinc/25/43/60/206254360.db2.gz	ATBHGKFUKHJEQK-GFCCVEGCSA-N	-1	3	358.358	1.158	40	5		FDBBHM
CC(C)(S[C@@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O)[C@@H](N)C(=O)[O-]	ZINC000019594192	518820778	/nfs/dbraw/zinc/82/07/78/518820778.db2.gz	SCDPTTDPWGMGSY-PWSUYJOCSA-N	-1	3	367.383	1.150	40	5		FDBBHM
Cn1c2cc([N-]C(=O)c3ccccc3[N+](=O)[O-])c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408528902	570509358	/nfs/dbraw/zinc/50/93/58/570509358.db2.gz	GGONDFTTWIFQJT-UHFFFAOYSA-N	-1	3	371.309	1.946	40	5		FDBBHM
Cn1c2cc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408535511	570567122	/nfs/dbraw/zinc/56/71/22/570567122.db2.gz	SXHCRSDWXZUSBV-UHFFFAOYSA-N	-1	3	371.309	1.946	40	5		FDBBHM
COC(=O)CSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1	ZINC000224255910	209779932	/nfs/dbraw/zinc/77/99/32/209779932.db2.gz	GFGSMTUNRWGYDA-UHFFFAOYSA-N	-1	3	354.369	1.964	40	5		FDBBHM
NC(=O)c1ccc(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)cc1	ZINC000005642341	518351561	/nfs/dbraw/zinc/35/15/61/518351561.db2.gz	WDXUZTPOKJXVCM-UHFFFAOYSA-N	-1	3	354.120	1.432	40	5		FDBBHM
NC(=O)c1ccc(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)cc1	ZINC000005642341	518351556	/nfs/dbraw/zinc/35/15/56/518351556.db2.gz	WDXUZTPOKJXVCM-UHFFFAOYSA-N	-1	3	354.120	1.432	40	5		FDBBHM
CCOC(=O)[C@@]([O-])(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F	ZINC000005598324	518349134	/nfs/dbraw/zinc/34/91/34/518349134.db2.gz	DPFBHYGWXUEDPC-LBPRGKRZSA-N	-1	3	350.249	1.780	40	5		FDBBHM
Cc1nn(C(F)F)cc1S(=O)(=O)[N-]CCCn1ccc([N+](=O)[O-])n1	ZINC000036615135	519623713	/nfs/dbraw/zinc/62/37/13/519623713.db2.gz	OPXQTDLXDUXDKP-UHFFFAOYSA-N	-1	3	364.334	1.060	40	5		FDBBHM
Cc1ccc(NC(=O)C[C@H](NCc2cccnc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000039880950	208213700	/nfs/dbraw/zinc/21/37/00/208213700.db2.gz	LPJOKFWEWSDHER-AWEZNQCLSA-N	-1	3	358.354	1.870	40	5		FDBBHM
O=C(C1=NO[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12)c1ccccc1	ZINC000100355494	222241443	/nfs/dbraw/zinc/24/14/43/222241443.db2.gz	JWJIDCDPKNBZNN-CZUORRHYSA-N	-1	3	365.301	1.722	40	5		FDBBHM
Nc1ccc(NC(=O)C[C@H](NCc2cccnc2)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000072438833	522277940	/nfs/dbraw/zinc/27/79/40/522277940.db2.gz	PVHWFPZPXJGRAB-ZDUSSCGKSA-N	-1	3	359.342	1.144	40	5		FDBBHM
Cn1c2cc([N-]C(=O)c3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408529276	570565496	/nfs/dbraw/zinc/56/54/96/570565496.db2.gz	HJMJCGILFQEYQB-UHFFFAOYSA-N	-1	3	371.309	1.946	40	5		FDBBHM
O=C([N-]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000408649884	570571509	/nfs/dbraw/zinc/57/15/09/570571509.db2.gz	LRQRWLFNSCBVEN-UHFFFAOYSA-N	-1	3	356.250	1.444	40	5		FDBBHM
Cc1ccc(C(=O)N2[C@H](C(=O)[O-])COC23CCN(C)CC3)cc1[N+](=O)[O-]	ZINC000071980041	221393367	/nfs/dbraw/zinc/39/33/67/221393367.db2.gz	LPFXNSJHOGZQDF-AWEZNQCLSA-N	-1	3	363.370	1.251	40	5		FDBBHM
O=C(C1=NO[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12)c1ccccc1	ZINC000100355501	222241599	/nfs/dbraw/zinc/24/15/99/222241599.db2.gz	JWJIDCDPKNBZNN-BBRMVZONSA-N	-1	3	365.301	1.722	40	5		FDBBHM
CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071980130	221393201	/nfs/dbraw/zinc/39/32/01/221393201.db2.gz	HGDYQELKCICACS-CQSZACIVSA-N	-1	3	363.370	1.332	40	5		FDBBHM
CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cccc([N+](=O)[O-])c1	ZINC000071980131	221393304	/nfs/dbraw/zinc/39/33/04/221393304.db2.gz	RWEQCEGKOHYSOV-AWEZNQCLSA-N	-1	3	363.370	1.332	40	5		FDBBHM
COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000036623609	519625425	/nfs/dbraw/zinc/62/54/25/519625425.db2.gz	CDNAPOVFWPLTHT-NSHDSACASA-N	-1	3	353.356	1.275	40	5		FDBBHM
O=C1[N-]N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]12)C31CC1	ZINC000169616554	525624579	/nfs/dbraw/zinc/62/45/79/525624579.db2.gz	VXATYHIRCKFCEU-PJQZNRQZSA-N	-1	3	370.321	1.709	40	5		FDBBHM
CC(C)=C1N=C2[N-]C(=O)C[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)N2N1	ZINC000010152992	518529263	/nfs/dbraw/zinc/52/92/63/518529263.db2.gz	DAXNTONVYPGUFA-LBPRGKRZSA-N	-1	3	358.358	1.158	40	5		FDBBHM