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-])c1cccnc1Sc1nnc(-c2ccccc2[O-])n1-c1ccccc1	ZINC000408609121	231079006	/nfs/dbraw/zinc/07/90/06/231079006.db2.gz	YWXUAUKCLRGYFQ-UHFFFAOYSA-N	-1	3	391.412	4.094	40	5		GIBBHM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)c1	ZINC000224482568	206022697	/nfs/dbraw/zinc/02/26/97/206022697.db2.gz	MCYVTRVBXCOZGI-UHFFFAOYSA-N	-1	3	382.397	4.436	40	5		GIBBHM
Cc1ccc(SCc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000004833095	570633726	/nfs/dbraw/zinc/63/37/26/570633726.db2.gz	DJGZNRVFEQVYDI-UHFFFAOYSA-N	-1	3	386.458	4.299	40	5		GIBBHM
COc1c(F)c(F)c(C(=O)[N-]c2ccc([N+](=O)[O-])cc2Cl)c(F)c1F	ZINC000408621125	533427901	/nfs/dbraw/zinc/42/79/01/533427901.db2.gz	JULLITHXQUVGOW-UHFFFAOYSA-N	-1	3	378.665	4.066	40	5		GIBBHM
O=C(NC(=S)[N-]c1c2cccnc2ccc1[N+](=O)[O-])c1cc2ccccc2o1	ZINC000005900213	204157012	/nfs/dbraw/zinc/15/70/12/204157012.db2.gz	FATVEGDZDPIMTH-UHFFFAOYSA-N	-1	3	392.396	4.016	40	5		GIBBHM
COc1cc(C)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C(C)C	ZINC000223654688	206004813	/nfs/dbraw/zinc/00/48/13/206004813.db2.gz	DSWYOAYMKAQAGL-UHFFFAOYSA-N	-1	3	398.868	4.489	40	5		GIBBHM
COc1c([N+](=O)[O-])cc([N-]C(=O)c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-]	ZINC000008560895	533448171	/nfs/dbraw/zinc/44/81/71/533448171.db2.gz	DELINQFCSLSLCF-UHFFFAOYSA-N	-1	3	386.147	4.071	40	5		GIBBHM
CC(=O)c1ccc([N-]c2ncc([N+](=O)[O-])c(Nc3ccc(C(C)=O)cc3)n2)cc1	ZINC000005283781	204123593	/nfs/dbraw/zinc/12/35/93/204123593.db2.gz	VGPVFYRZOBLXHX-UHFFFAOYSA-N	-1	3	391.387	4.277	40	5		GIBBHM
CCc1ccc(-n2nc3cc(C)c([N-]C(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1	ZINC000020611199	529580815	/nfs/dbraw/zinc/58/08/15/529580815.db2.gz	UJLCEHBJOUWAAO-UHFFFAOYSA-N	-1	3	391.387	4.045	40	5		GIBBHM
O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)[N-]c1ccccc1[N+](=O)[O-]	ZINC000057313839	823278791	/nfs/dbraw/zinc/27/87/91/823278791.db2.gz	ZQLMPOWYZJLVSM-ACCUITESSA-N	-1	3	393.424	4.381	40	5		GIBBHM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2Cl)c1	ZINC000016399679	221362642	/nfs/dbraw/zinc/36/26/42/221362642.db2.gz	WOUXGMKCCJLBMA-UHFFFAOYSA-N	-1	3	380.731	4.068	40	5		GIBBHM
COc1c(F)c(F)c(C(=O)[N-]c2ccc(Cl)c([N+](=O)[O-])c2)c(F)c1F	ZINC000408620650	533427663	/nfs/dbraw/zinc/42/76/63/533427663.db2.gz	IFAAIZSSILWKIO-UHFFFAOYSA-N	-1	3	378.665	4.066	40	5		GIBBHM
COc1ccc(-c2nnc([N-]C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1	ZINC000136323404	570557235	/nfs/dbraw/zinc/55/72/35/570557235.db2.gz	HYCWJSSITYERHE-UHFFFAOYSA-N	-1	3	390.808	4.028	40	5		GIBBHM
Cc1cccc2c1Oc1ccccc1[C@H]2[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001593444	206386874	/nfs/dbraw/zinc/38/68/74/206386874.db2.gz	ODITWQHADXULEY-LJQANCHMSA-N	-1	3	396.424	4.077	40	5		GIBBHM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1	ZINC000020455595	207195505	/nfs/dbraw/zinc/19/55/05/207195505.db2.gz	AGUDKKPWAIZGTG-UHFFFAOYSA-N	-1	3	394.758	4.209	40	5		GIBBHM
O=C([N-]c1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])o1	ZINC000004412670	208545686	/nfs/dbraw/zinc/54/56/86/208545686.db2.gz	KBJYOLQNGWRKEL-UHFFFAOYSA-N	-1	3	384.735	4.297	40	5		GIBBHM
O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)[N-]c1ccccc1[N+](=O)[O-]	ZINC000005660337	570679747	/nfs/dbraw/zinc/67/97/47/570679747.db2.gz	NLGQBFSWMMZPNN-SOFGYWHQSA-N	-1	3	396.255	4.428	40	5		GIBBHM
Cn1c2ccccc2c([O-])c2c(=O)cc3c(c1-2)C=C(Br)C(C)(C)O3	ZINC000104078639	570297572	/nfs/dbraw/zinc/29/75/72/570297572.db2.gz	CDOUDOLKMSGIGN-UHFFFAOYSA-N	-1	3	386.245	4.304	40	5		GIBBHM
Cn1c2ccccc2c(=O)c2c([O-])cc3c(c21)C=C(Br)C(C)(C)O3	ZINC000104078639	570297574	/nfs/dbraw/zinc/29/75/74/570297574.db2.gz	CDOUDOLKMSGIGN-UHFFFAOYSA-N	-1	3	386.245	4.304	40	5		GIBBHM
O=C([N-]c1nc(-c2ccc(Br)cc2)cs1)c1ccc([N+](=O)[O-])o1	ZINC000016429632	570416746	/nfs/dbraw/zinc/41/67/46/570416746.db2.gz	ZQWGVOQMTPECEF-UHFFFAOYSA-N	-1	3	394.206	4.326	40	5		GIBBHM
Cc1cccc2c1Oc1ccccc1[C@@H]2[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000005699070	570812800	/nfs/dbraw/zinc/81/28/00/570812800.db2.gz	ODITWQHADXULEY-IBGZPJMESA-N	-1	3	396.424	4.077	40	5		GIBBHM
COc1cc(C)c([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C(C)C	ZINC000223304404	571002795	/nfs/dbraw/zinc/00/27/95/571002795.db2.gz	QTFSEMCTFOAJCW-AWEZNQCLSA-N	-1	3	392.477	4.075	40	5		GIBBHM
COc1cccc2oc3c(OC)c4c(c(=O)c-3c([O-])c12)[C@H]1CCC[C@@](C)(O4)O1	ZINC000031166496	560090254	/nfs/dbraw/zinc/09/02/54/560090254.db2.gz	YNDFKLFQXINGHN-XUSGNXJCSA-N	-1	3	384.384	4.019	40	5	biogenic,in-vitro	GIBBHM
COc1cccc2oc3c(OC)c4c(c([O-])c3c(=O)c12)[C@H]1CCC[C@@](C)(O4)O1	ZINC000031166496	560090256	/nfs/dbraw/zinc/09/02/56/560090256.db2.gz	YNDFKLFQXINGHN-XUSGNXJCSA-N	-1	3	384.384	4.019	40	5	biogenic,in-vitro	GIBBHM
Cc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-]	ZINC000005815060	570735844	/nfs/dbraw/zinc/73/58/44/570735844.db2.gz	WCMXCSYUMSZQKM-UHFFFAOYSA-N	-1	3	394.758	4.376	40	5		GIBBHM
O=C([N-]c1nnc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(Cl)cc1Cl	ZINC000020496213	210341871	/nfs/dbraw/zinc/34/18/71/210341871.db2.gz	RXQRCTVXXWERPA-UHFFFAOYSA-N	-1	3	379.159	4.204	40	5		GIBBHM
O=C1[N-]C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)S1	ZINC000408810034	534784492	/nfs/dbraw/zinc/78/44/92/534784492.db2.gz	JTUDIGQODBZGGL-BASWHVEKSA-N	-1	3	385.184	4.486	40	5		GIBBHM
CC1(C)CCc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc2O1	ZINC000223667766	570323500	/nfs/dbraw/zinc/32/35/00/570323500.db2.gz	JKCDKCPDUWTURQ-UHFFFAOYSA-N	-1	3	396.852	4.153	40	5		GIBBHM
COc1ccc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc2c1	ZINC000224439166	570456200	/nfs/dbraw/zinc/45/62/00/570456200.db2.gz	XLUWGSCBZIHHSU-UHFFFAOYSA-N	-1	3	392.820	4.211	40	5		GIBBHM
Cc1cc(C(=O)[N-]c2nnc(SCc3ccccc3)s2)ccc1[N+](=O)[O-]	ZINC000005578863	570657169	/nfs/dbraw/zinc/65/71/69/570657169.db2.gz	VGWKWFIXJBUOKN-UHFFFAOYSA-N	-1	3	386.458	4.299	40	5		GIBBHM
Cc1sc2nc(-c3ccc(Br)c([N+](=O)[O-])c3)[n-]c(=O)c2c1C	ZINC000408735125	231107727	/nfs/dbraw/zinc/10/77/27/231107727.db2.gz	OFXMEGLPDLXUCU-UHFFFAOYSA-N	-1	3	380.223	4.351	40	5		GIBBHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2Cl)cc1	ZINC000016429292	210189440	/nfs/dbraw/zinc/18/94/40/210189440.db2.gz	DMZNYTVDAKJUGY-UHFFFAOYSA-N	-1	3	380.731	4.068	40	5		GIBBHM
Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000026124495	210492536	/nfs/dbraw/zinc/49/25/36/210492536.db2.gz	MSTHQAMAGQXIAQ-UHFFFAOYSA-N	-1	3	397.778	4.136	40	5		GIBBHM
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/[N-]C(=O)N(c3ccccc3)C2=O)o1	ZINC000409011010	570693509	/nfs/dbraw/zinc/69/35/09/570693509.db2.gz	FHYZTBDLEDIOCQ-LDADJPATSA-N	-1	3	389.367	4.261	40	5		GIBBHM
O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3[O-])n2-c2ccccc2)nc1	ZINC000408602720	534882928	/nfs/dbraw/zinc/88/29/28/534882928.db2.gz	DKEATWSABWRDHT-UHFFFAOYSA-N	-1	3	391.412	4.094	40	5		GIBBHM
CN([N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccccc2c1	ZINC000104371630	570900043	/nfs/dbraw/zinc/90/00/43/570900043.db2.gz	PKYMYTUNINBRQX-UHFFFAOYSA-N	-1	3	383.320	4.028	40	5		GIBBHM
COc1cc(C)c([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C(C)C	ZINC000223304347	571002651	/nfs/dbraw/zinc/00/26/51/571002651.db2.gz	QTFSEMCTFOAJCW-CQSZACIVSA-N	-1	3	392.477	4.075	40	5		GIBBHM
O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccc(Br)cc1	ZINC000409391050	534570871	/nfs/dbraw/zinc/57/08/71/534570871.db2.gz	HFHNYXGCTRRHHA-UHFFFAOYSA-N	-1	3	378.207	4.166	40	5		GIBBHM
O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccc(Br)cc1	ZINC000409391050	534570877	/nfs/dbraw/zinc/57/08/77/534570877.db2.gz	HFHNYXGCTRRHHA-UHFFFAOYSA-N	-1	3	378.207	4.166	40	5		GIBBHM
O=[N+]([O-])c1ccc(Cl)c([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)c1	ZINC000013676921	570667704	/nfs/dbraw/zinc/66/77/04/570667704.db2.gz	UQCHJTPTNJKWJZ-UHFFFAOYSA-N	-1	3	395.651	4.497	40	5		GIBBHM