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(CN2CCC([N@@H+](CCc3ccccc3)Cc3ccccc3)CC2)c1	ZINC000004745626	557063523	/nfs/dbraw/zinc/06/35/23/557063523.db2.gz	ODSJMOFNJIGKOI-UHFFFAOYSA-N	1	1	429.564	5.304	50	5		IKBAMO
Cc1ccc(C(=O)[C@H]2C[N@@H+](C)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000013399265	569315339	/nfs/dbraw/zinc/31/53/39/569315339.db2.gz	AHPXALHRXWQXDF-GVAUOCQISA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(C(=O)[C@H]2C[N@H+](C)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000013399265	569315341	/nfs/dbraw/zinc/31/53/41/569315341.db2.gz	AHPXALHRXWQXDF-GVAUOCQISA-N	1	1	442.515	5.196	50	5		IKBAMO
CC(C)[C@H]([NH2+]Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(C2CCCCC2)cc1	ZINC000022011505	519821036	/nfs/dbraw/zinc/82/10/36/519821036.db2.gz	CUNGPHLIJQBAIX-DEOSSOPVSA-N	1	1	434.540	6.179	50	5		IKBAMO
CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2c4ccccc4cc4ccccc42)N3)C1	ZINC000015946340	556567432	/nfs/dbraw/zinc/56/74/32/556567432.db2.gz	PRVKSGUILKSJRD-XMMPIXPASA-N	1	1	427.573	6.250	50	5		IKBAMO
O=[N+]([O-])c1ccc(CN2CCC([N@@H+](CCc3ccccc3)Cc3ccccc3)CC2)cc1	ZINC000004745628	557063508	/nfs/dbraw/zinc/06/35/08/557063508.db2.gz	LLPPXVOBZICTHH-UHFFFAOYSA-N	1	1	429.564	5.304	50	5		IKBAMO
CCc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000034678775	557841513	/nfs/dbraw/zinc/84/15/13/557841513.db2.gz	JZVAFTNVKXPWDN-UHFFFAOYSA-N	1	1	443.547	5.469	50	5		IKBAMO
CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cccc([N+](=O)[O-])c4)o2)N3)C1	ZINC000015946357	568859224	/nfs/dbraw/zinc/85/92/24/568859224.db2.gz	XKCDUGXCBISGOX-FQEVSTJZSA-N	1	1	438.509	5.112	50	5		IKBAMO
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1	ZINC000018271113	569316287	/nfs/dbraw/zinc/31/62/87/569316287.db2.gz	AYCWYGCUFGAPJN-UHFFFAOYSA-N	1	1	436.821	5.142	50	5		IKBAMO
CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1	ZINC000008923110	569487008	/nfs/dbraw/zinc/48/70/08/569487008.db2.gz	NYXMGFHRMWMWJD-HXUWFJFHSA-N	1	1	438.509	5.112	50	5		IKBAMO
CC(C)C[N@@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc([N+](=O)[O-])cc1	ZINC000035844668	519718603	/nfs/dbraw/zinc/71/86/03/519718603.db2.gz	NJJYONFPFZAGPK-UHFFFAOYSA-N	1	1	445.485	6.122	50	5		IKBAMO
CC(C)(C)c1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(C(C)(C)C)c1O	ZINC000019537577	569320842	/nfs/dbraw/zinc/32/08/42/569320842.db2.gz	BFVWCHYGBABTTG-UHFFFAOYSA-N	1	1	425.573	5.218	50	5		IKBAMO
C[S@@](=O)C[C@H]([NH2+]Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)c1ccccc1	ZINC000096003635	569379200	/nfs/dbraw/zinc/37/92/00/569379200.db2.gz	WYKJILZFMDEBMA-ADSBAMQRSA-N	1	1	444.940	5.250	50	5		IKBAMO
Cc1ccc(C)c(NC(=O)c2ccc(NCCC[N@H+](C)Cc3ccccc3)c([N+](=O)[O-])c2)c1	ZINC000020677752	524159583	/nfs/dbraw/zinc/15/95/83/524159583.db2.gz	RKVANGDTMDLBNF-UHFFFAOYSA-N	1	1	446.551	5.398	50	5		IKBAMO
O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)c1	ZINC000036347874	569081766	/nfs/dbraw/zinc/08/17/66/569081766.db2.gz	KPUAHFGENVESET-MHZLTWQESA-N	1	1	439.515	6.184	50	5		IKBAMO
O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)c1	ZINC000036347874	569081767	/nfs/dbraw/zinc/08/17/67/569081767.db2.gz	KPUAHFGENVESET-MHZLTWQESA-N	1	1	439.515	6.184	50	5		IKBAMO
Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)C[N@@H+](C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000012954402	569305168	/nfs/dbraw/zinc/30/51/68/569305168.db2.gz	AHPXALHRXWQXDF-UBFVSLLYSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)C[N@H+](C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000012954402	569305169	/nfs/dbraw/zinc/30/51/69/569305169.db2.gz	AHPXALHRXWQXDF-UBFVSLLYSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(NC(=O)c2ccc(NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)cc1F	ZINC000020677567	525239031	/nfs/dbraw/zinc/23/90/31/525239031.db2.gz	PDAVRTCLNOXCHT-CALCHBBNSA-N	1	1	442.535	5.075	50	5		IKBAMO
Cc1ccc(C(=O)[C@@H]2C[N@@H+](C)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000248129489	556668482	/nfs/dbraw/zinc/66/84/82/556668482.db2.gz	AHPXALHRXWQXDF-DSNGMDLFSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(C(=O)[C@@H]2C[N@H+](C)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000248129489	556668483	/nfs/dbraw/zinc/66/84/83/556668483.db2.gz	AHPXALHRXWQXDF-DSNGMDLFSA-N	1	1	442.515	5.196	50	5		IKBAMO
O=[N+]([O-])c1ccccc1CN1CCC([N@@H+](CCc2ccccc2)Cc2ccccc2)CC1	ZINC000004745623	557063432	/nfs/dbraw/zinc/06/34/32/557063432.db2.gz	MCNRNBBXSRFCMQ-UHFFFAOYSA-N	1	1	429.564	5.304	50	5		IKBAMO
Cc1ccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000034675643	557840693	/nfs/dbraw/zinc/84/06/93/557840693.db2.gz	FXGNUPVPEHHTMY-UHFFFAOYSA-N	1	1	447.510	5.354	50	5		IKBAMO
Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000034675647	557840794	/nfs/dbraw/zinc/84/07/94/557840794.db2.gz	ORNBNGANTIIKLY-UHFFFAOYSA-N	1	1	429.520	5.215	50	5		IKBAMO
Cc1ccc(C(=O)[C@H]2C[N@@H+](C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000012954406	569305045	/nfs/dbraw/zinc/30/50/45/569305045.db2.gz	AHPXALHRXWQXDF-ISJGIBHGSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(C(=O)[C@H]2C[N@H+](C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000012954406	569305047	/nfs/dbraw/zinc/30/50/47/569305047.db2.gz	AHPXALHRXWQXDF-ISJGIBHGSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(C(=O)[C@H]2[C@H](c3cccc([N+](=O)[O-])c3)[N@H+](C)C[C@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000013399260	569315511	/nfs/dbraw/zinc/31/55/11/569315511.db2.gz	AHPXALHRXWQXDF-SDHSZQHLSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(C(=O)[C@H]2[C@H](c3cccc([N+](=O)[O-])c3)[N@@H+](C)C[C@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000013399260	569315512	/nfs/dbraw/zinc/31/55/12/569315512.db2.gz	AHPXALHRXWQXDF-SDHSZQHLSA-N	1	1	442.515	5.196	50	5		IKBAMO
C[S@](=O)C[C@H]([NH2+]Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)c1ccccc1	ZINC000096003636	569379232	/nfs/dbraw/zinc/37/92/32/569379232.db2.gz	WYKJILZFMDEBMA-WWOZWPLTSA-N	1	1	444.940	5.250	50	5		IKBAMO
CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1	ZINC000008923107	569486981	/nfs/dbraw/zinc/48/69/81/569486981.db2.gz	NYXMGFHRMWMWJD-FQEVSTJZSA-N	1	1	438.509	5.112	50	5		IKBAMO
Cc1ccc(C(=O)[C@@H]2C[N@@H+](C)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000229884273	556339930	/nfs/dbraw/zinc/33/99/30/556339930.db2.gz	AHPXALHRXWQXDF-DSITVLBTSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(C(=O)[C@@H]2C[N@H+](C)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)c2ccc(C)cc2)cc1	ZINC000229884273	556339934	/nfs/dbraw/zinc/33/99/34/556339934.db2.gz	AHPXALHRXWQXDF-DSITVLBTSA-N	1	1	442.515	5.196	50	5		IKBAMO
Cc1ccc(N(C(=O)c2cccc(C)c2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000034675652	557840757	/nfs/dbraw/zinc/84/07/57/557840757.db2.gz	FVAKGCYRWAALMM-UHFFFAOYSA-N	1	1	443.547	5.523	50	5		IKBAMO
O=C(c1ccccc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1	ZINC000034675631	557840779	/nfs/dbraw/zinc/84/07/79/557840779.db2.gz	WIERGDYSMODSRB-UHFFFAOYSA-N	1	1	433.483	5.045	50	5		IKBAMO
CC[NH+](CC)c1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3nc4ccccc4nc32)cc1	ZINC000006148363	568846786	/nfs/dbraw/zinc/84/67/86/568846786.db2.gz	BQROZPXNDZNJQA-UHFFFAOYSA-N	1	1	438.491	5.390	50	5		IKBAMO
O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)o1	ZINC000016662655	568931642	/nfs/dbraw/zinc/93/16/42/568931642.db2.gz	VKWSSPRHTRPDIQ-UHFFFAOYSA-N	1	1	431.414	5.196	50	5		IKBAMO
O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)c1	ZINC000036347873	569081653	/nfs/dbraw/zinc/08/16/53/569081653.db2.gz	KPUAHFGENVESET-HHHXNRCGSA-N	1	1	439.515	6.184	50	5		IKBAMO
O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)c1	ZINC000036347873	569081655	/nfs/dbraw/zinc/08/16/55/569081655.db2.gz	KPUAHFGENVESET-HHHXNRCGSA-N	1	1	439.515	6.184	50	5		IKBAMO
C[C@@H]1C[N@@H+](C(C)(C)CNc2nc(C(F)(F)F)nc3ccc4ccccc4c32)C[C@H](C)O1	ZINC000253426947	569267391	/nfs/dbraw/zinc/26/73/91/569267391.db2.gz	SPOJEXYWWGMCJU-GASCZTMLSA-N	1	1	432.490	5.102	50	5		IKBAMO
C[S@@](=O)C[C@@H]([NH2+]Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)c1ccccc1	ZINC000096003637	569379241	/nfs/dbraw/zinc/37/92/41/569379241.db2.gz	WYKJILZFMDEBMA-QTEAWJPNSA-N	1	1	444.940	5.250	50	5		IKBAMO
CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2c4ccccc4cc4ccccc42)N3)C1	ZINC000015946338	556567332	/nfs/dbraw/zinc/56/73/32/556567332.db2.gz	PRVKSGUILKSJRD-DEOSSOPVSA-N	1	1	427.573	6.250	50	5		IKBAMO
CC(C)[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc([N+](=O)[O-])c4)o2)N3)C1	ZINC000015946359	568859208	/nfs/dbraw/zinc/85/92/08/568859208.db2.gz	XKCDUGXCBISGOX-HXUWFJFHSA-N	1	1	438.509	5.112	50	5		IKBAMO
Cc1cccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c1	ZINC000037560768	569201110	/nfs/dbraw/zinc/20/11/10/569201110.db2.gz	TUMOGKSSWMYVSI-UHFFFAOYSA-N	1	1	447.510	5.354	50	5		IKBAMO
CC(C)[C@@H]([NH2+]Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(C2CCCCC2)cc1	ZINC000022011501	519799328	/nfs/dbraw/zinc/79/93/28/519799328.db2.gz	CUNGPHLIJQBAIX-XMMPIXPASA-N	1	1	434.540	6.179	50	5		IKBAMO
Cc1ccc(N(C(=O)c2ccccc2F)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1	ZINC000037560042	569200965	/nfs/dbraw/zinc/20/09/65/569200965.db2.gz	AKWADTVOXNKGBS-UHFFFAOYSA-N	1	1	447.510	5.354	50	5		IKBAMO
C[S@](=O)C[C@@H]([NH2+]Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)c1ccccc1	ZINC000096003638	569379266	/nfs/dbraw/zinc/37/92/66/569379266.db2.gz	WYKJILZFMDEBMA-HZAQMHFWSA-N	1	1	444.940	5.250	50	5		IKBAMO
C[N@@H+](Cc1ccccc1NCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1	ZINC000003304838	569445201	/nfs/dbraw/zinc/44/52/01/569445201.db2.gz	CLXXPSBMTTWLKD-UHFFFAOYSA-N	1	1	430.936	5.063	50	5		IKBAMO