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-])c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3C3CCOCC3)n2)c1	ZINC000015674863	206315948	/nfs/dbraw/zinc/31/59/48/206315948.db2.gz	XMNWIZLXMWGDDY-CABCVRRESA-N	0	1	360.370	1.932	40	5	biogenic,in-vitro	FDBBMN
O=C([O-])CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575422844	550462269	/nfs/dbraw/zinc/46/22/69/550462269.db2.gz	WRISEMDFWVFXCJ-CQSZACIVSA-N	0	1	356.400	1.449	40	5		FDBBMN
O=C([O-])CCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575422844	550462271	/nfs/dbraw/zinc/46/22/71/550462271.db2.gz	WRISEMDFWVFXCJ-CQSZACIVSA-N	0	1	356.400	1.449	40	5		FDBBMN
COc1cc(/C=C2\NC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000408737228	570686637	/nfs/dbraw/zinc/68/66/37/570686637.db2.gz	APNNOAVSLVRGMQ-WDZFZDKYSA-N	0	1	356.294	1.971	40	5		FDBBMN
CCOC(=O)C1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000006891697	207176142	/nfs/dbraw/zinc/17/61/42/207176142.db2.gz	BPEICFQIUUMNLD-AWEZNQCLSA-N	0	1	352.387	1.610	40	5		FDBBMN
CCCn1ccc2nc3ccn(-c4nc(CC)n[nH]4)c(=O)c3cc2c1=O	ZINC000040399141	208250335	/nfs/dbraw/zinc/25/03/35/208250335.db2.gz	QKFNDLMAJNAIAN-UHFFFAOYSA-N	0	1	350.382	1.791	40	5		FDBBMN
CCCn1ccc2nc3ccn(-c4n[nH]c(CC)n4)c(=O)c3cc2c1=O	ZINC000040399141	208250338	/nfs/dbraw/zinc/25/03/38/208250338.db2.gz	QKFNDLMAJNAIAN-UHFFFAOYSA-N	0	1	350.382	1.791	40	5		FDBBMN
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O	ZINC000409064131	570580711	/nfs/dbraw/zinc/58/07/11/570580711.db2.gz	BUAHIXGQVVCPAA-PKTIUJEHSA-N	0	1	352.324	1.898	40	5		FDBBMN
O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2c1no[n+]2[O-]	ZINC000061860584	136132660	/nfs/dbraw/zinc/13/26/60/136132660.db2.gz	HXSYYCOFWSTFAE-UHFFFAOYSA-N	0	1	355.354	1.692	40	5		FDBBMN
O=C([O-])CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575422838	550462158	/nfs/dbraw/zinc/46/21/58/550462158.db2.gz	WRISEMDFWVFXCJ-AWEZNQCLSA-N	0	1	356.400	1.449	40	5		FDBBMN
O=C([O-])CCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575422838	550462160	/nfs/dbraw/zinc/46/21/60/550462160.db2.gz	WRISEMDFWVFXCJ-AWEZNQCLSA-N	0	1	356.400	1.449	40	5		FDBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(CCOC)c(=O)c4cc3c2=O)n1	ZINC000040399148	519643388	/nfs/dbraw/zinc/64/33/88/519643388.db2.gz	KOQHPXXZOZAQQO-UHFFFAOYSA-N	0	1	366.381	1.028	40	5		FDBBMN
CCc1nc(-n2ccc3nc4ccn(CCOC)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399148	519643390	/nfs/dbraw/zinc/64/33/90/519643390.db2.gz	KOQHPXXZOZAQQO-UHFFFAOYSA-N	0	1	366.381	1.028	40	5		FDBBMN
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1	ZINC000045520762	211819802	/nfs/dbraw/zinc/81/98/02/211819802.db2.gz	IWEDULMAXLIMAA-UHFFFAOYSA-N	0	1	356.381	1.799	40	5		FDBBMN
COCCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C1=O	ZINC000409123739	570582104	/nfs/dbraw/zinc/58/21/04/570582104.db2.gz	DLXCYEVEEVSJPX-IZZDOVSWSA-N	0	1	354.340	1.992	40	5		FDBBMN
COC(=O)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000003851737	210229971	/nfs/dbraw/zinc/22/99/71/210229971.db2.gz	SSRRQMBEWVHEPU-AWEZNQCLSA-N	0	1	350.352	1.787	40	5		FDBBMN
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H]([NH+]2CCC(C(=O)[O-])CC2)C1=O	ZINC000018063869	220221622	/nfs/dbraw/zinc/22/16/22/220221622.db2.gz	POBSGQZEMBWINP-AWEZNQCLSA-N	0	1	361.354	1.332	40	5		FDBBMN
COCCN1C(=O)S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	ZINC000409145744	263532966	/nfs/dbraw/zinc/53/29/66/263532966.db2.gz	RPRDLOZBTYUHNV-YRNVUSSQSA-N	0	1	354.340	1.992	40	5		FDBBMN
COC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000036623610	519625101	/nfs/dbraw/zinc/62/51/01/519625101.db2.gz	CDNAPOVFWPLTHT-LLVKDONJSA-N	0	1	353.356	1.275	40	5		FDBBMN
CCCn1ccc2nc3ccn(-c4n[nH]c(COC)n4)c(=O)c3cc2c1=O	ZINC000040398977	519643347	/nfs/dbraw/zinc/64/33/47/519643347.db2.gz	JAMDXNYQNQLJHZ-UHFFFAOYSA-N	0	1	366.381	1.375	40	5		FDBBMN
CCOC(=O)C1CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000006891699	518391503	/nfs/dbraw/zinc/39/15/03/518391503.db2.gz	BPEICFQIUUMNLD-CQSZACIVSA-N	0	1	352.387	1.610	40	5		FDBBMN
CCOC(=O)C1CCN(C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000006891696	204280728	/nfs/dbraw/zinc/28/07/28/204280728.db2.gz	PANZCADXQFMMJU-HNNXBMFYSA-N	0	1	352.387	1.610	40	5		FDBBMN
CN1CCN(CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)CC1	ZINC000408718502	570573665	/nfs/dbraw/zinc/57/36/65/570573665.db2.gz	RUJJBJJBOBKTRS-GXDHUFHOSA-N	0	1	362.411	1.836	40	5		FDBBMN
COCc1nc(-n2ccc3nc4ccn(C5CC5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040398989	208251135	/nfs/dbraw/zinc/25/11/35/208251135.db2.gz	YAICLKWQLJPABR-UHFFFAOYSA-N	0	1	364.365	1.300	40	5		FDBBMN
COCc1nnc(-n2ccc3nc4ccn(C5CC5)c(=O)c4cc3c2=O)[nH]1	ZINC000040398989	208251136	/nfs/dbraw/zinc/25/11/36/208251136.db2.gz	YAICLKWQLJPABR-UHFFFAOYSA-N	0	1	364.365	1.300	40	5		FDBBMN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O	ZINC000409064128	570718114	/nfs/dbraw/zinc/71/81/14/570718114.db2.gz	BUAHIXGQVVCPAA-KEXZDQNZSA-N	0	1	352.324	1.898	40	5		FDBBMN
Cn1c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2n(C)c1=O	ZINC000408606503	570578113	/nfs/dbraw/zinc/57/81/13/570578113.db2.gz	KNNBSKTXPCVNIS-UHFFFAOYSA-N	0	1	362.367	1.586	40	5		FDBBMN
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@@H]([NH+]2CCC(C(=O)[O-])CC2)C1=O	ZINC000009926989	518519843	/nfs/dbraw/zinc/51/98/43/518519843.db2.gz	MPZGXFYQMBWPJM-CQSZACIVSA-N	0	1	361.354	1.332	40	5		FDBBMN
CCOC(=O)C1CCN(C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000006891698	518392096	/nfs/dbraw/zinc/39/20/96/518392096.db2.gz	PANZCADXQFMMJU-OAHLLOKOSA-N	0	1	352.387	1.610	40	5		FDBBMN
CC(C)(C)OC(=O)N1CCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)CC1	ZINC000225239891	537544640	/nfs/dbraw/zinc/54/46/40/537544640.db2.gz	DTDLXLVVNIHXHD-UHFFFAOYSA-N	0	1	350.379	1.889	40	5		FDBBMN
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H]([NH+]2CCC(C(=O)[O-])CC2)C1=O	ZINC000009926981	518519598	/nfs/dbraw/zinc/51/95/98/518519598.db2.gz	POBSGQZEMBWINP-CQSZACIVSA-N	0	1	361.354	1.332	40	5		FDBBMN
COC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000036623609	519625417	/nfs/dbraw/zinc/62/54/17/519625417.db2.gz	CDNAPOVFWPLTHT-NSHDSACASA-N	0	1	353.356	1.275	40	5		FDBBMN
Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H]([NH+]2CCC(C(=O)[O-])CC2)C1=O	ZINC000018063877	220221368	/nfs/dbraw/zinc/22/13/68/220221368.db2.gz	MPZGXFYQMBWPJM-AWEZNQCLSA-N	0	1	361.354	1.332	40	5		FDBBMN
COCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1	ZINC000059505202	522338759	/nfs/dbraw/zinc/33/87/59/522338759.db2.gz	SHXRVGFKFIZOQW-UHFFFAOYSA-N	0	1	353.316	1.796	40	5		FDBBMN