smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1nc(-c2ccc([O-])c([N+](=O)[O-])c2)n[n-]1	ZINC000085385984	179047003	/nfs/dbraw/zinc/04/70/03/179047003.db2.gz	BYNXIVUPNSSFQQ-UHFFFAOYSA-N	-2	0	278.224	1.262	40	5		CDBBRL
O=C([O-])CN(CC(=O)[O-])Sc1ccc([N+](=O)[O-])cc1	ZINC000005770038	304065898	/nfs/dbraw/zinc/06/58/98/304065898.db2.gz	UGANIZSVJZREIW-UHFFFAOYSA-N	-2	0	286.265	1.073	40	5		CDBBRL
Cc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)n1	ZINC000035352330	348738932	/nfs/dbraw/zinc/73/89/32/348738932.db2.gz	PCCMZMIXYHXVEN-WAYWQWQTSA-N	-2	0	274.236	1.258	40	5		CDBBRL
O=C([O-])c1[nH]c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])c1C(=O)[O-]	ZINC000036385355	304215957	/nfs/dbraw/zinc/21/59/57/304215957.db2.gz	IPYQIERLCKCBJV-UHFFFAOYSA-N	-2	0	295.163	1.381	40	5	in-vitro	CDBBRL
O=c1[n-]c(C=Cc2cccs2)nc([O-])c1[N+](=O)[O-]	ZINC000009234990	170367865	/nfs/dbraw/zinc/36/78/65/170367865.db2.gz	MUHSXQZNUWGLEJ-ONEGZZNKSA-N	-2	0	265.250	1.616	40	5		CDBBRL
Cc1cc(Br)c(P(=O)([O-])[O-])cc1[N+](=O)[O-]	ZINC000001726095	301069099	/nfs/dbraw/zinc/06/90/99/301069099.db2.gz	WKIPZPQEUFEUOB-UHFFFAOYSA-N	-2	0	296.013	1.469	40	5		CDBBRL
C[C@@H](Sc1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000006267188	170187009	/nfs/dbraw/zinc/18/70/09/170187009.db2.gz	XDXVFWINUHFMQW-RXMQYKEDSA-N	-2	0	271.250	1.858	40	5		CDBBRL
O=[N+]([O-])c1ccc(Br)cc1P(=O)([O-])[O-]	ZINC000001870310	376390048	/nfs/dbraw/zinc/39/00/48/376390048.db2.gz	PIUNHZVSUAVOCB-UHFFFAOYSA-N	-2	0	281.986	1.160	40	5		CDBBRL
Cc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000009234996	170368074	/nfs/dbraw/zinc/36/80/74/170368074.db2.gz	KGAHESWSRBIQTO-VOTSOKGWSA-N	-2	0	273.248	1.863	40	5		CDBBRL
O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	ZINC000031750580	391376245	/nfs/dbraw/zinc/37/62/45/391376245.db2.gz	QSIZKIGPOVCSFN-UHFFFAOYSA-N	-2	0	270.222	1.095	40	5		CDBBRL
COc1ccc(C(CC(=O)[O-])CC(=O)[O-])cc1[N+](=O)[O-]	ZINC000001857373	376309233	/nfs/dbraw/zinc/30/92/33/376309233.db2.gz	FPIDXWYVJFOUHA-UHFFFAOYSA-N	-2	0	283.236	1.636	40	5		CDBBRL
COc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1	ZINC000033247352	357801456	/nfs/dbraw/zinc/80/14/56/357801456.db2.gz	SMEBOTMJUPTQAR-WAYWQWQTSA-N	-2	0	289.247	1.563	40	5		CDBBRL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])c2cccc([N+](=O)[O-])c21	ZINC000256027926	304145560	/nfs/dbraw/zinc/14/55/60/304145560.db2.gz	KAAMSCRLKBSDIL-NKWVEPMBSA-N	-2	0	251.194	1.335	40	5		CDBBRL
O=[N+]([O-])c1cc(P(=O)([O-])[O-])c(Cl)cc1Cl	ZINC000001725602	370836356	/nfs/dbraw/zinc/83/63/56/370836356.db2.gz	LOMXWGRUTBKIEA-UHFFFAOYSA-N	-2	0	271.980	1.705	40	5		CDBBRL
O=C([O-])CC(CC(=O)[O-])c1cccc([N+](=O)[O-])c1	ZINC000001705737	169746040	/nfs/dbraw/zinc/74/60/40/169746040.db2.gz	ZFYRMOGSHWEHKY-UHFFFAOYSA-N	-2	0	253.210	1.628	40	5		CDBBRL
CSC([O-])=NC(=O)[N-]C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001584862	369602580	/nfs/dbraw/zinc/60/25/80/369602580.db2.gz	VFNGCFRCBMBUHE-UHFFFAOYSA-N	-2	0	283.265	1.517	40	5		CDBBRL
O=c1ccc2c3ccc(S(=O)(=O)[O-])cc3n[n-]c-2c1	ZINC000255189181	304768574	/nfs/dbraw/zinc/76/85/74/304768574.db2.gz	OGEPVMFLLPJTFN-UHFFFAOYSA-N	-2	0	276.273	1.735	40	5		CDBBRL
CN(C)c1cc([N+](=O)[O-])ccc1OP(=O)([O-])[O-]	ZINC000002517023	355972561	/nfs/dbraw/zinc/97/25/61/355972561.db2.gz	PZMJLAMSOBSEEJ-UHFFFAOYSA-N	-2	0	262.158	1.132	40	5		CDBBRL
Cc1cc([N+](=O)[O-])cc(N2C[C@H](C(=O)[O-])CC2=O)c1[O-]	ZINC000070461215	301428639	/nfs/dbraw/zinc/42/86/39/301428639.db2.gz	VTBDWMFTDREWNR-SSDOTTSWSA-N	-2	0	280.236	1.046	40	5		CDBBRL
O=[N+]([O-])c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc21	ZINC000035092834	361237617	/nfs/dbraw/zinc/23/76/17/361237617.db2.gz	VMYPJDABFYJFSU-UHFFFAOYSA-N	-2	0	269.234	1.700	40	5		CDBBRL
Cc1cc([N+](=O)[O-])cc(N2C[C@@H](C(=O)[O-])CC2=O)c1[O-]	ZINC000070461216	301428685	/nfs/dbraw/zinc/42/86/85/301428685.db2.gz	VTBDWMFTDREWNR-ZETCQYMHSA-N	-2	0	280.236	1.046	40	5		CDBBRL
O=c1[n-]c(C=Cc2ccccc2)nc([O-])c1[N+](=O)[O-]	ZINC000016450983	170698353	/nfs/dbraw/zinc/69/83/53/170698353.db2.gz	ZGXICWAPEILSTH-SREVYHEPSA-N	-2	0	259.221	1.554	40	5		CDBBRL
Cc1cc(Cl)c([N+](=O)[O-])c(P(=O)([O-])[O-])c1	ZINC000001870307	301283391	/nfs/dbraw/zinc/28/33/91/301283391.db2.gz	FIGUEWSJNBBMRU-UHFFFAOYSA-N	-2	0	251.562	1.360	40	5		CDBBRL
CCN(CC)c1cc([N+](=O)[O-])ccc1OP(=O)([O-])[O-]	ZINC000095918470	185031009	/nfs/dbraw/zinc/03/10/09/185031009.db2.gz	JCNSHLRENRVSLO-UHFFFAOYSA-N	-2	0	290.212	1.913	40	5		CDBBRL
Cc1c(C(=O)[O-])c([O-])c([N+](=O)[O-])c(C)c1[N+](=O)[O-]	ZINC000057339505	391279066	/nfs/dbraw/zinc/27/90/66/391279066.db2.gz	IMPYDBVHKFKFIS-UHFFFAOYSA-N	-2	0	256.170	1.524	40	5		CDBBRL
O=c1cc([O-])c2ccc3ccc(S(=O)(=O)[O-])cc3c2[nH]1	ZINC000019117806	351291160	/nfs/dbraw/zinc/29/11/60/351291160.db2.gz	JIAKJXAXELPCND-UHFFFAOYSA-N	-2	0	291.284	1.634	40	5		CDBBRL
O=[N+]([O-])c1cc(Br)ccc1P(=O)([O-])[O-]	ZINC000001725601	355950026	/nfs/dbraw/zinc/95/00/26/355950026.db2.gz	SAVQLRAMDBAEJO-UHFFFAOYSA-N	-2	0	281.986	1.160	40	5		CDBBRL
O=C([O-])/C=C/c1ccc(/C=C/C(=O)[O-])c([N+](=O)[O-])c1	ZINC000003845219	375802302	/nfs/dbraw/zinc/80/23/02/375802302.db2.gz	BKLINPKRZIJUBZ-YBSXJGAUSA-N	-2	0	263.205	1.790	40	5		CDBBRL
O=c1[n-]c(C=Cc2cccc(O)c2)nc([O-])c1[N+](=O)[O-]	ZINC000015009265	366046812	/nfs/dbraw/zinc/04/68/12/366046812.db2.gz	KSRHMBTWFQIUCI-SNAWJCMRSA-N	-2	0	275.220	1.260	40	5		CDBBRL
O=C([O-])c1cc([N+](=O)[O-])ccc1N1CCC[C@H](C(=O)[O-])C1	ZINC000408712890	304228176	/nfs/dbraw/zinc/22/81/76/304228176.db2.gz	ZUPMQGNJYPDZBX-QMMMGPOBSA-N	-2	0	294.263	1.594	40	5		CDBBRL
O=C([O-])c1c2ccc(Cl)cc2[nH]c2nc(=O)[n-]c(=O)c1-2	ZINC000033849107	304218280	/nfs/dbraw/zinc/21/82/80/304218280.db2.gz	OKJFSIAJZXDJOX-UHFFFAOYSA-N	-2	0	291.650	1.529	40	5		CDBBRL
COc1cc([N+](=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1OC	ZINC000001712639	295026593	/nfs/dbraw/zinc/02/65/93/295026593.db2.gz	NMESVQZUOUEFEB-UHFFFAOYSA-N	-2	0	271.181	1.008	40	5		CDBBRL
O=C([O-])C[C@@H](SCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000016401831	373419773	/nfs/dbraw/zinc/41/97/73/373419773.db2.gz	JNQHDZIVPHGFML-SECBINFHSA-N	-2	0	285.277	1.756	40	5		CDBBRL
O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])[O-])c1	ZINC000001870271	376389488	/nfs/dbraw/zinc/38/94/88/376389488.db2.gz	RCNLLGDHYNUJSK-UHFFFAOYSA-N	-2	0	281.986	1.160	40	5		CDBBRL
O=C([O-])c1cc([N+](=O)[O-])ccc1N1CCC[C@@H](C(=O)[O-])C1	ZINC000408712889	304228219	/nfs/dbraw/zinc/22/82/19/304228219.db2.gz	ZUPMQGNJYPDZBX-MRVPVSSYSA-N	-2	0	294.263	1.594	40	5		CDBBRL
O=c1[n-]c(C=Cc2ccccc2O)nc([O-])c1[N+](=O)[O-]	ZINC000016448952	374265985	/nfs/dbraw/zinc/26/59/85/374265985.db2.gz	NDKNAWUDSBJNSB-AATRIKPKSA-N	-2	0	275.220	1.260	40	5		CDBBRL
O=C([O-])c1ncc(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)[O-]	ZINC000035572202	304283730	/nfs/dbraw/zinc/28/37/30/304283730.db2.gz	VNYFKVIKEHVPTJ-UHFFFAOYSA-N	-2	0	289.203	1.448	40	5		CDBBRL
O=C([O-])C[C@H](SCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000016401833	391444929	/nfs/dbraw/zinc/44/49/29/391444929.db2.gz	JNQHDZIVPHGFML-VIFPVBQESA-N	-2	0	285.277	1.756	40	5		CDBBRL
O=C([O-])CCc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000001761765	374451398	/nfs/dbraw/zinc/45/13/98/374451398.db2.gz	NZNKSEVNZBZPCJ-UHFFFAOYSA-N	-2	0	256.170	1.226	40	5		CDBBRL
C[C@H](Sc1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000006260192	170186232	/nfs/dbraw/zinc/18/62/32/170186232.db2.gz	XDXVFWINUHFMQW-YFKPBYRVSA-N	-2	0	271.250	1.858	40	5		CDBBRL
O=C1[N-]C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])N1	ZINC000409048685	360150290	/nfs/dbraw/zinc/15/02/90/360150290.db2.gz	UNIYAPJOOFVFRY-QHHAFSJGSA-N	-2	0	283.627	1.134	40	5		CDBBRL
O=C([O-])/C=C/c1ccc([N+](=O)[O-])c(/C=C/C(=O)[O-])c1	ZINC000003844940	375802221	/nfs/dbraw/zinc/80/22/21/375802221.db2.gz	XCSLSUCMZJLNSM-BUSIMMOISA-N	-2	0	263.205	1.790	40	5		CDBBRL
Cc1cc([N+](=O)[O-])c(P(=O)([O-])[O-])cc1Cl	ZINC000001870309	376389634	/nfs/dbraw/zinc/38/96/34/376389634.db2.gz	FVDWRLFWHBPHOC-UHFFFAOYSA-N	-2	0	251.562	1.360	40	5		CDBBRL
CCOC(=O)c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[n-]1	ZINC000085385996	390638923	/nfs/dbraw/zinc/63/89/23/390638923.db2.gz	DRYJCTMKMNFFNF-UHFFFAOYSA-N	-2	0	278.224	1.262	40	5		CDBBRL
O=C([O-])c1c(=O)oc2ccc([N+](=O)[O-])cc2c1[O-]	ZINC000001705130	304216730	/nfs/dbraw/zinc/21/67/30/304216730.db2.gz	BOXYNOCBXWOJQN-UHFFFAOYSA-N	-2	0	251.150	1.105	40	5		CDBBRL