smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccccc1CN1CCC(N2CCN(c3ccccc3)CC2)CC1	ZINC000004712107	204068660	/nfs/dbraw/zinc/06/86/60/204068660.db2.gz	SPNIRPSKKACUPB-UHFFFAOYSA-N	0	3	380.492	3.381	50	5		GGBAHN
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000034118257	570565616	/nfs/dbraw/zinc/56/56/16/570565616.db2.gz	DWUWSQJXVKBDNU-JAXLGGSGSA-N	0	3	395.459	3.446	50	5		GGBAHN
CCC[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000018157183	570806535	/nfs/dbraw/zinc/80/65/35/570806535.db2.gz	ZKKIRCDRNCNLIV-KURKYZTESA-N	0	3	381.388	3.073	50	5		GGBAHN
O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4cccc5ccccc54)c(O)c23)cc1	ZINC000101344208	570820531	/nfs/dbraw/zinc/82/05/31/570820531.db2.gz	DQEHAXPIEWNUFB-HKUYNNGSSA-N	0	3	387.351	3.041	50	5		GGBAHN
O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4cccc5ccccc54)c(O)c23)cc1	ZINC000101344211	570820562	/nfs/dbraw/zinc/82/05/62/570820562.db2.gz	DQEHAXPIEWNUFB-IEBWSBKVSA-N	0	3	387.351	3.041	50	5		GGBAHN
O=[N+]([O-])c1cccc(-c2noc3c(O)n(-c4ccc5ccccc5c4)c(O)c23)c1	ZINC000103537910	570885702	/nfs/dbraw/zinc/88/57/02/570885702.db2.gz	PYDDQXICUXKDFK-HKUYNNGSSA-N	0	3	387.351	3.041	50	5		GGBAHN
O=C(c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1)N1CCN(C2CCCCC2)CC1	ZINC000020177263	1399343701	/nfs/dbraw/zinc/34/37/01/1399343701.db2.gz	VOGKCDWLROTAMX-UHFFFAOYSA-N	0	3	383.452	3.075	50	5		GGBAHN
CCC[C@@H]1[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C2ON1c1ccccc1	ZINC000018038440	207092679	/nfs/dbraw/zinc/09/26/79/207092679.db2.gz	SRVKUUHUJMQTIZ-KURKYZTESA-N	0	3	381.388	3.073	50	5		GGBAHN
O=C(Cn1ccc2c1cccc2[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1	ZINC000096118790	208266409	/nfs/dbraw/zinc/26/64/09/208266409.db2.gz	HKUFCBLLHHEBFA-UHFFFAOYSA-N	0	3	392.459	3.330	50	5		GGBAHN
O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4cccc5ccccc54)c(O)c23)cc1	ZINC000100845934	208382458	/nfs/dbraw/zinc/38/24/58/208382458.db2.gz	DQEHAXPIEWNUFB-MJGOQNOKSA-N	0	3	387.351	3.041	50	5		GGBAHN
CC(C)C[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000101075235	208385868	/nfs/dbraw/zinc/38/58/68/208385868.db2.gz	OQTSTRMAGBTNRN-QYZOEREBSA-N	0	3	395.415	3.319	50	5		GGBAHN
O=[N+]([O-])c1cccc(-c2noc3c(O)n(-c4ccc5ccccc5c4)c(O)c23)c1	ZINC000101012321	208386346	/nfs/dbraw/zinc/38/63/46/208386346.db2.gz	PYDDQXICUXKDFK-MJGOQNOKSA-N	0	3	387.351	3.041	50	5		GGBAHN
CCC[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000102728302	570859121	/nfs/dbraw/zinc/85/91/21/570859121.db2.gz	ZKKIRCDRNCNLIV-KZNAEPCWSA-N	0	3	381.388	3.073	50	5		GGBAHN
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000004011997	1398376933	/nfs/dbraw/zinc/37/69/33/1398376933.db2.gz	ZAILWGBGUHETBX-MJGOQNOKSA-N	0	3	396.403	3.260	50	5		GGBAHN
Cc1sc2nc3c4ccccc4c(NCCCN(C)C)nn3c(=O)c2c1C	ZINC000001802724	209339758	/nfs/dbraw/zinc/33/97/58/209339758.db2.gz	WFIFNWRTUCZOSC-UHFFFAOYSA-N	0	3	381.505	3.438	50	5		GGBAHN
O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4ccc5ccccc5c4)c(O)c23)cc1	ZINC000100837577	211393016	/nfs/dbraw/zinc/39/30/16/211393016.db2.gz	GESFOBMJOSOOIB-MJGOQNOKSA-N	0	3	387.351	3.041	50	5		GGBAHN
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000036034646	570514976	/nfs/dbraw/zinc/51/49/76/570514976.db2.gz	DWUWSQJXVKBDNU-KCZVDYSFSA-N	0	3	395.459	3.446	50	5		GGBAHN
CCN(CC)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(OC)cc3c(=O)c12	ZINC000034142905	570531518	/nfs/dbraw/zinc/53/15/18/570531518.db2.gz	HGCUZKFNPOOGSK-UHFFFAOYSA-N	0	3	384.436	3.352	50	5		GGBAHN
COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)cc1[N+](=O)[O-]	ZINC000102621041	570854506	/nfs/dbraw/zinc/85/45/06/570854506.db2.gz	SIXSDQDRYMKEPA-FUHWJXTLSA-N	0	3	381.432	3.360	50	5		GGBAHN
O=[N+]([O-])c1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1	ZINC000004724929	570862585	/nfs/dbraw/zinc/86/25/85/570862585.db2.gz	BPJHSQHKMGAWEN-UHFFFAOYSA-N	0	3	394.519	3.377	50	5		GGBAHN
O=C([C@@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1)N1CCc2ccccc2C1	ZINC000004745118	570954917	/nfs/dbraw/zinc/95/49/17/570954917.db2.gz	QKTXRIQXPHODJP-HXUWFJFHSA-N	0	3	379.460	3.392	50	5		GGBAHN
O=C([C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1	ZINC000054991773	1406866991	/nfs/dbraw/zinc/86/69/91/1406866991.db2.gz	ASGGCBLDECQSFA-HXUWFJFHSA-N	0	3	379.460	3.392	50	5		GGBAHN
COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1[N+](=O)[O-]	ZINC000011752869	221123025	/nfs/dbraw/zinc/12/30/25/221123025.db2.gz	SIXSDQDRYMKEPA-AEFFLSMTSA-N	0	3	381.432	3.360	50	5		GGBAHN
COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc1[N+](=O)[O-]	ZINC000014334728	221308776	/nfs/dbraw/zinc/30/87/76/221308776.db2.gz	SIXSDQDRYMKEPA-SJLPKXTDSA-N	0	3	381.432	3.360	50	5		GGBAHN
O=[N+]([O-])c1cccc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)c1	ZINC000004712108	570855747	/nfs/dbraw/zinc/85/57/47/570855747.db2.gz	JXGLSZUBMHKZIA-UHFFFAOYSA-N	0	3	380.492	3.381	50	5		GGBAHN
CC(C)C[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000102734040	570859838	/nfs/dbraw/zinc/85/98/38/570859838.db2.gz	OQTSTRMAGBTNRN-GUDVDZBRSA-N	0	3	395.415	3.319	50	5		GGBAHN
O=[N+]([O-])c1ccccc1CN1CCN(C2CCN(Cc3ccccc3)CC2)CC1	ZINC000004724318	570862741	/nfs/dbraw/zinc/86/27/41/570862741.db2.gz	DPJGXWZKSCLWPA-UHFFFAOYSA-N	0	3	394.519	3.377	50	5		GGBAHN
O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4ccc5ccccc5c4)c(O)c23)cc1	ZINC000103618098	570887484	/nfs/dbraw/zinc/88/74/84/570887484.db2.gz	GESFOBMJOSOOIB-HKUYNNGSSA-N	0	3	387.351	3.041	50	5		GGBAHN
O=[N+]([O-])c1cccc(CN2CCC(N3CCN(Cc4ccccc4)CC3)CC2)c1	ZINC000004745458	570954954	/nfs/dbraw/zinc/95/49/54/570954954.db2.gz	SZSRDUPEBZWKHT-UHFFFAOYSA-N	0	3	394.519	3.377	50	5		GGBAHN
CCc1ccc(OCCNc2cc(N3CCN[C@H](C)C3)ccc2[N+](=O)[O-])cc1	ZINC000004180850	204031906	/nfs/dbraw/zinc/03/19/06/204031906.db2.gz	DUCMTCXRNAFIQO-MRXNPFEDSA-N	0	3	384.480	3.446	50	5		GGBAHN
O=[N+]([O-])c1cccc(-c2noc3c(O)n(-c4ccc5ccccc5c4)c(O)c23)c1	ZINC000103537920	205815669	/nfs/dbraw/zinc/81/56/69/205815669.db2.gz	PYDDQXICUXKDFK-IEBWSBKVSA-N	0	3	387.351	3.041	50	5		GGBAHN
CCCC[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000226986499	206099652	/nfs/dbraw/zinc/09/96/52/206099652.db2.gz	RKROBLKADFNWMV-CEXWTWQISA-N	0	3	395.415	3.463	50	5		GGBAHN
N=C(NCc1ccccc1)c1cc(I)cc([N+](=O)[O-])c1	ZINC000003154509	564193315	/nfs/dbraw/zinc/19/33/15/564193315.db2.gz	XYENAAZSOLPZBC-UHFFFAOYSA-N	0	3	381.173	3.315	50	5		GGBAHN
O=[N+]([O-])c1ccc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1	ZINC000001167464	570759336	/nfs/dbraw/zinc/75/93/36/570759336.db2.gz	MWKCEVSUTKOUEZ-UHFFFAOYSA-N	0	3	380.492	3.381	50	5		GGBAHN
CCC[C@@H]1[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C2ON1c1ccccc1	ZINC000101054702	570788842	/nfs/dbraw/zinc/78/88/42/570788842.db2.gz	SRVKUUHUJMQTIZ-SQNIBIBYSA-N	0	3	381.388	3.073	50	5		GGBAHN
CC(C)C[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000018155059	570806374	/nfs/dbraw/zinc/80/63/74/570806374.db2.gz	OQTSTRMAGBTNRN-QRVBRYPASA-N	0	3	395.415	3.319	50	5		GGBAHN
CCCC[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000018158200	570806700	/nfs/dbraw/zinc/80/67/00/570806700.db2.gz	RKROBLKADFNWMV-QRVBRYPASA-N	0	3	395.415	3.463	50	5		GGBAHN
O=[N+]([O-])c1ccc(-c2noc3c(O)n(-c4ccc5ccccc5c4)c(O)c23)cc1	ZINC000103618103	570887338	/nfs/dbraw/zinc/88/73/38/570887338.db2.gz	GESFOBMJOSOOIB-IEBWSBKVSA-N	0	3	387.351	3.041	50	5		GGBAHN
CCO[C@@H](O)[C@H]1N[C@@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@@H]1c1ccccc1	ZINC000019871511	1399339217	/nfs/dbraw/zinc/33/92/17/1399339217.db2.gz	RTTHNEXNTOBPTG-HVMFNXBNSA-N	0	3	376.840	3.137	50	5		GGBAHN
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000022016065	1399431564	/nfs/dbraw/zinc/43/15/64/1399431564.db2.gz	ZAILWGBGUHETBX-PKOBYXMFSA-N	0	3	396.403	3.260	50	5		GGBAHN
CCCC[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000101047264	208385309	/nfs/dbraw/zinc/38/53/09/208385309.db2.gz	RKROBLKADFNWMV-QYZOEREBSA-N	0	3	395.415	3.463	50	5		GGBAHN
CCC[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000101041443	208385826	/nfs/dbraw/zinc/38/58/26/208385826.db2.gz	ZKKIRCDRNCNLIV-SQNIBIBYSA-N	0	3	381.388	3.073	50	5		GGBAHN
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000035977809	570490260	/nfs/dbraw/zinc/49/02/60/570490260.db2.gz	DWUWSQJXVKBDNU-TUNNFDKTSA-N	0	3	395.459	3.446	50	5		GGBAHN
CCC[C@@H]1[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C([O-])=C2ON1c1ccccc1	ZINC000102730771	570859407	/nfs/dbraw/zinc/85/94/07/570859407.db2.gz	SRVKUUHUJMQTIZ-KZNAEPCWSA-N	0	3	381.388	3.073	50	5		GGBAHN
CCC[C@@H]1[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C2ON1c1ccccc1	ZINC000102730771	570859410	/nfs/dbraw/zinc/85/94/10/570859410.db2.gz	SRVKUUHUJMQTIZ-KZNAEPCWSA-N	0	3	381.388	3.073	50	5		GGBAHN
O=[N+]([O-])c1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1	ZINC000004725273	570865579	/nfs/dbraw/zinc/86/55/79/570865579.db2.gz	OTPXPROSMDUDEZ-UHFFFAOYSA-N	0	3	394.519	3.377	50	5		GGBAHN
O=C([C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1)N1CCc2ccccc2C1	ZINC000004745123	570958173	/nfs/dbraw/zinc/95/81/73/570958173.db2.gz	QKTXRIQXPHODJP-FQEVSTJZSA-N	0	3	379.460	3.392	50	5		GGBAHN
O=C([C@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1	ZINC000054991775	1406866778	/nfs/dbraw/zinc/86/67/78/1406866778.db2.gz	ASGGCBLDECQSFA-FQEVSTJZSA-N	0	3	379.460	3.392	50	5		GGBAHN
Cc1ccc(N2CCN(CCc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)cc1	ZINC000002328089	1398307587	/nfs/dbraw/zinc/30/75/87/1398307587.db2.gz	HDVCLLJOAKNAMJ-UHFFFAOYSA-N	0	3	379.464	3.155	50	5		GGBAHN
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000248098429	1433769758	/nfs/dbraw/zinc/76/97/58/1433769758.db2.gz	ZAILWGBGUHETBX-IEBWSBKVSA-N	0	3	396.403	3.260	50	5		GGBAHN
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000017299603	210208142	/nfs/dbraw/zinc/20/81/42/210208142.db2.gz	DWUWSQJXVKBDNU-ONTIZHBOSA-N	0	3	395.459	3.446	50	5		GGBAHN
CCO[C@H](O)[C@H]1N[C@@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@@H]1c1ccccc1	ZINC000013554844	210067359	/nfs/dbraw/zinc/06/73/59/210067359.db2.gz	RTTHNEXNTOBPTG-BCYZHJNNSA-N	0	3	376.840	3.137	50	5		GGBAHN
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000002495794	209367897	/nfs/dbraw/zinc/36/78/97/209367897.db2.gz	ZAILWGBGUHETBX-HKUYNNGSSA-N	0	3	396.403	3.260	50	5		GGBAHN
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000020028427	210312679	/nfs/dbraw/zinc/31/26/79/210312679.db2.gz	DWUWSQJXVKBDNU-VWPQPMDRSA-N	0	3	395.459	3.446	50	5		GGBAHN
COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)cc1[N+](=O)[O-]	ZINC000006054887	570229863	/nfs/dbraw/zinc/22/98/63/570229863.db2.gz	SIXSDQDRYMKEPA-WMZOPIPTSA-N	0	3	381.432	3.360	50	5		GGBAHN
CCC[C@@H]1[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C2ON1c1ccccc1	ZINC000137721102	570364414	/nfs/dbraw/zinc/36/44/14/570364414.db2.gz	SRVKUUHUJMQTIZ-FGTMMUONSA-N	0	3	381.388	3.073	50	5		GGBAHN
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000036034645	570515006	/nfs/dbraw/zinc/51/50/06/570515006.db2.gz	DWUWSQJXVKBDNU-RZUBCFFCSA-N	0	3	395.459	3.446	50	5		GGBAHN
O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCNCC1	ZINC000004983943	570540682	/nfs/dbraw/zinc/54/06/82/570540682.db2.gz	IAOWLAUWMMZPTI-UHFFFAOYSA-N	0	3	394.353	3.276	50	5		GGBAHN
CCCC[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1	ZINC000102729662	570858978	/nfs/dbraw/zinc/85/89/78/570858978.db2.gz	RKROBLKADFNWMV-GUDVDZBRSA-N	0	3	395.415	3.463	50	5		GGBAHN