smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1Cl	ZINC000022107293	557177541	/nfs/dbraw/zinc/17/75/41/557177541.db2.gz	LUWPNBJAKXFOFE-UHFFFAOYSA-N	0	3	436.295	5.372	40	5		IKBBHN
Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1	ZINC000015673894	560230766	/nfs/dbraw/zinc/23/07/66/560230766.db2.gz	LHGCJDHPBJGHSC-DHIUTWEWSA-N	0	3	430.552	5.723	40	5	biogenic,in-vitro	IKBBHN
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@@](Cc1ccc(Cl)cc1)(CN1CCC[C@H](C)C1)C2=O	ZINC000034917644	568739542	/nfs/dbraw/zinc/73/95/42/568739542.db2.gz	JFCKYVCQTJQENV-UPCLLVRISA-N	0	3	442.943	5.093	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccccc3F)c2)c(Cl)c1	ZINC000016450060	568903146	/nfs/dbraw/zinc/90/31/46/568903146.db2.gz	LVWMBMZDVIROPS-UHFFFAOYSA-N	0	3	429.879	5.168	40	5		IKBBHN
CCCCN(CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12)C[C@@H](C)O	ZINC000008615540	556192182	/nfs/dbraw/zinc/19/21/82/556192182.db2.gz	YDTWYSPDSFVSJK-MRXNPFEDSA-N	0	3	433.017	5.271	40	5		IKBBHN
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	ZINC000219960755	556661145	/nfs/dbraw/zinc/66/11/45/556661145.db2.gz	IYVPPYKGNDDEPP-UHFFFAOYSA-N	0	3	443.547	5.610	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(Cl)c1	ZINC000022076554	556842840	/nfs/dbraw/zinc/84/28/40/556842840.db2.gz	QQBBMPKORPHXHR-UHFFFAOYSA-N	0	3	440.714	6.017	40	5		IKBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1	ZINC000016195731	568872561	/nfs/dbraw/zinc/87/25/61/568872561.db2.gz	OFUIGVUUOKDNIR-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@](Cc1ccc(Cl)cc1)(CN1CCC[C@H](C)C1)C2=O	ZINC000016284109	568875319	/nfs/dbraw/zinc/87/53/19/568875319.db2.gz	JFCKYVCQTJQENV-FYSMJZIKSA-N	0	3	442.943	5.093	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccc(Cl)cc3)c2)c(Cl)c1	ZINC000016399549	568887817	/nfs/dbraw/zinc/88/78/17/568887817.db2.gz	DLXGSAPNTOHXRB-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccc(F)cc3)c2)c(Cl)c1	ZINC000016399577	568887861	/nfs/dbraw/zinc/88/78/61/568887861.db2.gz	MERCLPLYXGIELM-UHFFFAOYSA-N	0	3	429.879	5.168	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2Cl)cc1	ZINC000016449976	568903003	/nfs/dbraw/zinc/90/30/03/568903003.db2.gz	GBBSHRVMHYPYFX-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccccc2Cl)c(Cl)c1	ZINC000016449675	568903158	/nfs/dbraw/zinc/90/31/58/568903158.db2.gz	CMWCFFXVGSZGSW-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccs1	ZINC000022076379	569402366	/nfs/dbraw/zinc/40/23/66/569402366.db2.gz	RFVHIQJWTFOUME-UHFFFAOYSA-N	0	3	447.944	5.099	40	5		IKBBHN
Cc1ccc(S[C@@]2(CN3CCC[C@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1	ZINC000035189676	525667295	/nfs/dbraw/zinc/66/72/95/525667295.db2.gz	URRKEOIVUWSNJM-XDHUDOTRSA-N	0	3	440.565	5.050	40	5		IKBBHN
CCCCCN(CCCCC)[C@@H](C)C(=O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1	ZINC000008602984	556191009	/nfs/dbraw/zinc/19/10/09/556191009.db2.gz	OYLJUWDAOVQPJD-DEOSSOPVSA-N	0	3	445.691	8.678	40	5		IKBBHN
CN1CCCCCCCC(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CCCCCCC1	ZINC000005599838	556827420	/nfs/dbraw/zinc/82/74/20/556827420.db2.gz	JJVMBEGWPHWXJD-QHCPKHFHSA-N	0	3	432.561	5.316	40	5		IKBBHN
COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1Cl	ZINC000016228272	568873850	/nfs/dbraw/zinc/87/38/50/568873850.db2.gz	JLXWHXMQHYEUSA-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
CN1CCCCCCCC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CCCCCCC1	ZINC000004975029	557420843	/nfs/dbraw/zinc/42/08/43/557420843.db2.gz	JJVMBEGWPHWXJD-HSZRJFAPSA-N	0	3	432.561	5.316	40	5		IKBBHN
COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(Cl)cc1	ZINC000016228214	568874019	/nfs/dbraw/zinc/87/40/19/568874019.db2.gz	QGSFLPGJRTUQFC-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(Cl)cc2)c(Cl)c1	ZINC000016449669	568903141	/nfs/dbraw/zinc/90/31/41/568903141.db2.gz	YTFHGSRWQPIHJU-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(Cl)cc3Cl)o2)c(Cl)c1	ZINC000022076821	569402356	/nfs/dbraw/zinc/40/23/56/569402356.db2.gz	RHQYRWWDRIFLRD-UHFFFAOYSA-N	0	3	440.714	6.017	40	5		IKBBHN
CCCCCN(CCCCC)[C@H](C)C(=O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1	ZINC000001700115	555710046	/nfs/dbraw/zinc/71/00/46/555710046.db2.gz	OYLJUWDAOVQPJD-XMMPIXPASA-N	0	3	445.691	8.678	40	5		IKBBHN
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	ZINC000219960151	556661209	/nfs/dbraw/zinc/66/12/09/556661209.db2.gz	CVNCUONQXPEYNE-UHFFFAOYSA-N	0	3	429.520	5.302	40	5		IKBBHN
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@@](Cc1ccc(Cl)cc1)(CN1CCC[C@@H](C)C1)C2=O	ZINC000221902504	557123737	/nfs/dbraw/zinc/12/37/37/557123737.db2.gz	JFCKYVCQTJQENV-VOIUYBSRSA-N	0	3	442.943	5.093	40	5		IKBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1	ZINC000016214632	568873024	/nfs/dbraw/zinc/87/30/24/568873024.db2.gz	DVHNNYBONCOBJE-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccccc3Cl)c2)c(Cl)c1	ZINC000016450058	568903042	/nfs/dbraw/zinc/90/30/42/568903042.db2.gz	VCVAQOANAMLQHX-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccccc3Cl)cc2)c(Cl)c1	ZINC000016449878	568903110	/nfs/dbraw/zinc/90/31/10/568903110.db2.gz	TUNLZFDXEITUMW-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2F)cc1	ZINC000016449978	568903134	/nfs/dbraw/zinc/90/31/34/568903134.db2.gz	VJLKXSSNDBSWOP-UHFFFAOYSA-N	0	3	429.879	5.168	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2)c(Cl)c1	ZINC000016480535	568909378	/nfs/dbraw/zinc/90/93/78/568909378.db2.gz	VRTWIJPKGIFKHL-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
Cc1c(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cccc1[N+](=O)[O-]	ZINC000219960938	556661098	/nfs/dbraw/zinc/66/10/98/556661098.db2.gz	KXUNLOKMLYVPDG-UHFFFAOYSA-N	0	3	443.547	5.610	40	5		IKBBHN
Cc1ccc(S[C@@]2(CN3CCC[C@@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1	ZINC000221902271	557122840	/nfs/dbraw/zinc/12/28/40/557122840.db2.gz	URRKEOIVUWSNJM-OSPHWJPCSA-N	0	3	440.565	5.050	40	5		IKBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1	ZINC000016214871	568873179	/nfs/dbraw/zinc/87/31/79/568873179.db2.gz	YTDNIEKNJATEOE-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@](Cc1ccc(Cl)cc1)(CN1CCC[C@@H](C)C1)C2=O	ZINC000016284107	568875291	/nfs/dbraw/zinc/87/52/91/568875291.db2.gz	JFCKYVCQTJQENV-GYCJOSAFSA-N	0	3	442.943	5.093	40	5		IKBBHN
Cc1ccc(S[C@]2(CN3CCC[C@@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1	ZINC000016310848	568876634	/nfs/dbraw/zinc/87/66/34/568876634.db2.gz	URRKEOIVUWSNJM-MZNJEOGPSA-N	0	3	440.565	5.050	40	5		IKBBHN
Cc1ccc(S[C@]2(CN3CCC[C@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1	ZINC000016310851	568876736	/nfs/dbraw/zinc/87/67/36/568876736.db2.gz	URRKEOIVUWSNJM-BXKMTCNYSA-N	0	3	440.565	5.050	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1	ZINC000016399617	568887737	/nfs/dbraw/zinc/88/77/37/568887737.db2.gz	YRICMBMQYRZUKB-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(Cl)cc2Cl)cc1	ZINC000016449664	568903156	/nfs/dbraw/zinc/90/31/56/568903156.db2.gz	YXPAFMOMTVHITR-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3)ccc3ccccc32)cc1	ZINC000016480627	568909422	/nfs/dbraw/zinc/90/94/22/568909422.db2.gz	BXKJTCIIBMRAPZ-UHFFFAOYSA-N	0	3	427.504	5.529	40	5		IKBBHN
CCCCN(CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12)C[C@H](C)O	ZINC000004522809	555999310	/nfs/dbraw/zinc/99/93/10/555999310.db2.gz	YDTWYSPDSFVSJK-INIZCTEOSA-N	0	3	433.017	5.271	40	5		IKBBHN
Cc1ncc([N+](=O)[O-])n1CCOc1c(Cl)cc(Cl)cc1CN(C)C1CCCCC1	ZINC000001558850	568867161	/nfs/dbraw/zinc/86/71/61/568867161.db2.gz	PSWBTWNFJFQMPK-UHFFFAOYSA-N	0	3	441.359	5.250	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccc(Cl)cc3)cc2)c(Cl)c1	ZINC000016401588	568887697	/nfs/dbraw/zinc/88/76/97/568887697.db2.gz	WREJDHGKYUSKED-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1	ZINC000016401581	568887789	/nfs/dbraw/zinc/88/77/89/568887789.db2.gz	UWRHRGVKSQHECJ-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccc(F)cc3)ccc3ccccc32)cc1	ZINC000016525908	568920822	/nfs/dbraw/zinc/92/08/22/568920822.db2.gz	BFIDPCULUOTVAW-UHFFFAOYSA-N	0	3	445.494	5.668	40	5		IKBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1cccs1	ZINC000022107532	569402537	/nfs/dbraw/zinc/40/25/37/569402537.db2.gz	CIBKUFOTIXSRSW-UHFFFAOYSA-N	0	3	447.944	5.099	40	5		IKBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1Cl	ZINC000016214910	568872965	/nfs/dbraw/zinc/87/29/65/568872965.db2.gz	GSWGAQSLAWDXMC-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc(Cl)c1	ZINC000016214786	568873000	/nfs/dbraw/zinc/87/30/00/568873000.db2.gz	JTENUJMYRYKBSA-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1	ZINC000016228267	568873885	/nfs/dbraw/zinc/87/38/85/568873885.db2.gz	AENDJDUMKFSSBC-UHFFFAOYSA-N	0	3	441.915	5.038	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)cc1	ZINC000016401805	568887559	/nfs/dbraw/zinc/88/75/59/568887559.db2.gz	FQBIPNDLNDJWFT-UHFFFAOYSA-N	0	3	446.334	5.682	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccc(F)cc2)cc1	ZINC000016401807	568887752	/nfs/dbraw/zinc/88/77/52/568887752.db2.gz	GYYSAOYVIHYMME-UHFFFAOYSA-N	0	3	429.879	5.168	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccccc2F)c(Cl)c1	ZINC000016449676	568903345	/nfs/dbraw/zinc/90/33/45/568903345.db2.gz	QCLISXFTXCDNBC-UHFFFAOYSA-N	0	3	429.879	5.168	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(F)cc2)c(Cl)c1	ZINC000016449671	568903370	/nfs/dbraw/zinc/90/33/70/568903370.db2.gz	VTCTYVHMZJAGGO-UHFFFAOYSA-N	0	3	429.879	5.168	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3F)ccc3ccccc32)cc1	ZINC000016525914	568920771	/nfs/dbraw/zinc/92/07/71/568920771.db2.gz	OMEKTHDFFYCGDX-UHFFFAOYSA-N	0	3	445.494	5.668	40	5		IKBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3cc(Cl)ccc3Cl)o2)c(Cl)c1	ZINC000022076507	569402390	/nfs/dbraw/zinc/40/23/90/569402390.db2.gz	DJHFEEFSQYYXEF-UHFFFAOYSA-N	0	3	440.714	6.017	40	5		IKBBHN