smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc([O-])c([N+](=O)[O-])cc3C=C[C@@H]12	ZINC000027524396	202156507	/nfs/dbraw/zinc/15/65/07/202156507.db2.gz	UHXCIPYBXDKOGN-NXHRZFHOSA-N	-1	0	331.368	3.564	1	5		EHBFRM
O=C([O-])c1cc2cc(Cl)ccc2n1Cc1cccc([N+](=O)[O-])c1	ZINC000013588861	201903357	/nfs/dbraw/zinc/90/33/57/201903357.db2.gz	URIPRBWIMMFNFA-UHFFFAOYSA-N	-1	0	330.727	3.949	1	5		EHBFRM
COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)[O-])cc32)c1	ZINC000103244217	204068603	/nfs/dbraw/zinc/06/86/03/204068603.db2.gz	QEQRIHDIOPWGQK-UHFFFAOYSA-N	-1	0	327.296	3.527	1	5		EHBFRM
COc1cccc(N(C)c2ccc([N+](=O)[O-])c3[nH]c(C(=O)[O-])cc32)c1	ZINC000103242902	204069023	/nfs/dbraw/zinc/06/90/23/204069023.db2.gz	VETUUOAQKBFUTN-UHFFFAOYSA-N	-1	0	341.323	3.551	1	5		EHBFRM
CC[C@@H](C)[C@H](NC(=O)c1c2ccccc2nc2ccccc21)C(=O)[O-]	ZINC000005848695	201664604	/nfs/dbraw/zinc/66/46/04/201664604.db2.gz	QWXVZEKNGMKVSD-XIKOKIGWSA-N	-1	0	336.391	3.617	1	5		EHBFRM
O=C([O-])CSc1ccc2c(c1)c(=O)c1ccccc1n2C1CC1	ZINC000005939809	201668784	/nfs/dbraw/zinc/66/87/84/201668784.db2.gz	NPQVIIUKPXVFHS-UHFFFAOYSA-N	-1	0	325.389	3.666	1	5		EHBFRM
COc1cccc2c1sc1ccc3[nH]c(C(=O)[O-])cc(=O)c3c12	ZINC000169319949	206551333	/nfs/dbraw/zinc/55/13/33/206551333.db2.gz	MYUHFRPCNVOPKR-UHFFFAOYSA-N	-1	0	325.345	3.603	1	5		EHBFRM
COc1cccc2c(=O)c3c(O)c4c(cc3n(C)c12)OC(C)(C)C=C4	ZINC000038208289	571753254	/nfs/dbraw/zinc/75/32/54/571753254.db2.gz	AUWXWUDANKEVNS-UHFFFAOYSA-N	-1	0	337.375	3.590	1	5	endogenous,in-man	EHBFRM
Cc1c(Br)ccc2c(=O)c3cccc(CC(=O)[O-])c3oc12	ZINC000026280241	202141085	/nfs/dbraw/zinc/14/10/85/202141085.db2.gz	RLKCRLGWCFTHGY-UHFFFAOYSA-N	-1	0	347.164	3.644	1	5		EHBFRM
COc1c(CC=C(C)C)cc(O)c2oc3cc(O)cc(O)c3c(=O)c12	ZINC000014763092	291001257	/nfs/dbraw/zinc/00/12/57/291001257.db2.gz	ARHRDQTXRXQWDE-UHFFFAOYSA-N	-1	0	342.347	3.580	1	5	biogenic,in-vitro	EHBFRM
CCSc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000026504103	212523319	/nfs/dbraw/zinc/52/33/19/212523319.db2.gz	JKJGTZQYWJTZFT-UHFFFAOYSA-N	-1	0	331.349	3.636	1	5		EHBFRM
Cn1c2ccccc2c(=[NH+][N-]c2cccc(C(=O)[O-])c2)c2ccccc21	ZINC000073404379	216383477	/nfs/dbraw/zinc/38/34/77/216383477.db2.gz	TVCIJDBKELBLJP-UHFFFAOYSA-N	-1	0	343.386	3.958	1	5		EHBFRM
O=C([O-])c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc21	ZINC000066112215	215014705	/nfs/dbraw/zinc/01/47/05/215014705.db2.gz	ALJWJLNJTKZLHY-UHFFFAOYSA-N	-1	0	334.310	3.759	1	5		EHBFRM
COc1c(O)c(CC=C(C)C)cc2c(=O)c3c(O)cccc3oc21	ZINC000014819779	291001294	/nfs/dbraw/zinc/00/12/94/291001294.db2.gz	KAGMDUVDNXNTNK-UHFFFAOYSA-N	-1	0	326.348	3.875	1	5	biogenic,in-vitro	EHBFRM
O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1)-c1ccccc1SC2	ZINC000101481745	219128462	/nfs/dbraw/zinc/12/84/62/219128462.db2.gz	XQHLYIMTWYSZRW-UHFFFAOYSA-N	-1	0	325.349	3.759	1	5		EHBFRM
O=C([O-])c1cn(C2CC2)c2c3[nH]c4ccsc4c3c(F)cc2c1=O	ZINC000058576574	214597423	/nfs/dbraw/zinc/59/74/23/214597423.db2.gz	PHOLFMMCGGYQBF-UHFFFAOYSA-N	-1	0	342.351	3.870	1	5		EHBFRM
COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)[O-])cc32)cc1	ZINC000103244221	219274419	/nfs/dbraw/zinc/27/44/19/219274419.db2.gz	QWZMLRUEODEXFL-UHFFFAOYSA-N	-1	0	327.296	3.527	1	5		EHBFRM
COc1ccccc1Nc1ccc([N+](=O)[O-])c2[nH]c(C(=O)[O-])cc21	ZINC000103244215	219274813	/nfs/dbraw/zinc/27/48/13/219274813.db2.gz	MFFISNLNMCDUGY-UHFFFAOYSA-N	-1	0	327.296	3.527	1	5		EHBFRM
C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c([O-])c(C=O)c4CC[C@H]3[C@@H]1CCC2=O	ZINC000072127562	216018192	/nfs/dbraw/zinc/01/81/92/216018192.db2.gz	PHZLNYHJRCTTOZ-RHQBZFHZSA-N	-1	0	343.379	3.538	1	5		EHBFRM
O=[N+]([O-])c1cc(-c2ccccc2)cc(I)c1[O-]	ZINC000072481856	216262103	/nfs/dbraw/zinc/26/21/03/216262103.db2.gz	KTIMYBBCAMYKCX-UHFFFAOYSA-N	-1	0	341.104	3.572	2	5		EHBFRM
COc1c(CC[C@H](C)C(=O)[O-])ccc2c(=O)c3ccccc3oc21	ZINC000014693253	291001277	/nfs/dbraw/zinc/00/12/77/291001277.db2.gz	XCWHZYQHZCFGTC-NSHDSACASA-N	-1	0	326.348	3.608	1	5	biogenic,in-vitro	EHBFRM
O=C([O-])c1cc(Nc2cnc3ccc([N+](=O)[O-])cc3n2)ccc1Cl	ZINC000072108065	216009725	/nfs/dbraw/zinc/00/97/25/216009725.db2.gz	HTERGXIBBUKRBZ-UHFFFAOYSA-N	-1	0	344.714	3.633	1	5		EHBFRM
COc1cccc(Nc2cc3cc(C(=O)[O-])[nH]c3c([N+](=O)[O-])c2)c1	ZINC000103244200	219274186	/nfs/dbraw/zinc/27/41/86/219274186.db2.gz	WKISXKAIVZDYHO-UHFFFAOYSA-N	-1	0	327.296	3.527	1	5		EHBFRM
CC[C@H](C)[C@H](NC(=O)c1c2ccccc2nc2ccccc21)C(=O)[O-]	ZINC000005848702	210547597	/nfs/dbraw/zinc/54/75/97/210547597.db2.gz	QWXVZEKNGMKVSD-SGTLLEGYSA-N	-1	0	336.391	3.617	1	5		EHBFRM
Cn1c2ccccc2c(=[NH+][N-]c2ccc(C(=O)[O-])cc2)c2ccccc21	ZINC000073276883	216372716	/nfs/dbraw/zinc/37/27/16/216372716.db2.gz	UTGHFNMSBZNPNI-UHFFFAOYSA-N	-1	0	343.386	3.958	1	5		EHBFRM