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-])c1ccccc1S(=O)(=O)[N-]c1ccccc1-c1ccccc1	ZINC000003190387	204080859	/nfs/dbraw/zinc/08/08/59/204080859.db2.gz	CPIQQXDAHYCSNQ-UHFFFAOYSA-N	-1	0	354.387	4.063	40	5		FIBBRM
O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000033739360	263397074	/nfs/dbraw/zinc/39/70/74/263397074.db2.gz	RWHMHTZQAPOEHM-UHFFFAOYSA-N	-1	0	371.280	4.154	40	5		FIBBRM
COc1cc2sc([N-]c3nc4ccc(C)cc4o3)nc2c([N+](=O)[O-])c1	ZINC000057352593	571342630	/nfs/dbraw/zinc/34/26/30/571342630.db2.gz	WNBIUKSHVFIYMU-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cc(Cl)ccc2Cl)c2nonc21	ZINC000004587434	206179075	/nfs/dbraw/zinc/17/90/75/206179075.db2.gz	ZBDXLNVWAVSUNF-UHFFFAOYSA-N	-1	0	370.108	4.090	40	5		FIBBRM
Cc1cc([N+](=O)[O-])ccc1-c1oc(/C=C/C(=O)[O-])cc1Br	ZINC000040544597	571150453	/nfs/dbraw/zinc/15/04/53/571150453.db2.gz	RQFXWPXNUOAAQQ-HWKANZROSA-N	-1	0	352.140	4.024	40	5		FIBBRM
Cc1nn(-c2ccc(Cl)c(C(=O)[O-])c2)c(C)c1-c1cccc([N+](=O)[O-])c1	ZINC000004178840	204125796	/nfs/dbraw/zinc/12/57/96/204125796.db2.gz	XOZVGQUZKBLIAF-UHFFFAOYSA-N	-1	0	371.780	4.416	40	5		FIBBRM
O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1	ZINC000005598903	570679717	/nfs/dbraw/zinc/67/97/17/570679717.db2.gz	UXNBJDCAFUKQLA-UHFFFAOYSA-N	-1	0	354.387	4.063	40	5		FIBBRM
Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000013170201	571323155	/nfs/dbraw/zinc/32/31/55/571323155.db2.gz	JBUZBXPNBBCCBN-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
O=[N+]([O-])c1ccc2nc([N-]c3nc4ccc([N+](=O)[O-])cc4s3)sc2c1	ZINC000003101446	204078641	/nfs/dbraw/zinc/07/86/41/204078641.db2.gz	ZZGHNTLEOOUMML-UHFFFAOYSA-N	-1	0	373.375	4.466	40	5		FIBBRM
O=C([O-])c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccc(Br)cc21	ZINC000226360342	206123934	/nfs/dbraw/zinc/12/39/34/206123934.db2.gz	GWPXTGLYICJBPH-UHFFFAOYSA-N	-1	0	373.162	4.271	40	5		FIBBRM
C/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(NC)cc3oc-2c1	ZINC000019594756	570895753	/nfs/dbraw/zinc/89/57/53/570895753.db2.gz	QCRIAIGCQBOVLG-ZVHZXABRSA-N	-1	0	358.397	4.475	40	5		FIBBRM
Cc1ccc(C(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1[N+](=O)[O-]	ZINC000020140958	571328049	/nfs/dbraw/zinc/32/80/49/571328049.db2.gz	KERLXNVHZJMLHL-UHFFFAOYSA-N	-1	0	369.160	4.161	40	5		FIBBRM
COc1ccc2oc([N-]c3nc4c(cc([N+](=O)[O-])cc4OC)s3)nc2c1	ZINC000057352692	203903521	/nfs/dbraw/zinc/90/35/21/203903521.db2.gz	DIEPHIQEGINQDB-UHFFFAOYSA-N	-1	0	372.362	4.107	40	5		FIBBRM
Cc1noc(/C=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c1[N+](=O)[O-]	ZINC000408540971	570567558	/nfs/dbraw/zinc/56/75/58/570567558.db2.gz	AFTQQTIFDYKKDK-VMPITWQZSA-N	-1	0	354.318	4.328	40	5		FIBBRM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1)oc1ccccc12	ZINC000223975509	571166374	/nfs/dbraw/zinc/16/63/74/571166374.db2.gz	VHMSMAUNUZRKEN-UHFFFAOYSA-N	-1	0	368.370	4.295	40	5		FIBBRM
Cc1cc(C(=O)[O-])ccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000020140506	571328043	/nfs/dbraw/zinc/32/80/43/571328043.db2.gz	XLPQHUHSBNANSN-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
COc1ccc2oc([N-]c3nc4c(cc(OC)cc4[N+](=O)[O-])s3)nc2c1	ZINC000057352601	571342627	/nfs/dbraw/zinc/34/26/27/571342627.db2.gz	RLFBSDLNHGZVIG-UHFFFAOYSA-N	-1	0	372.362	4.107	40	5		FIBBRM
CCOc1ccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)cc1[N+](=O)[O-]	ZINC000113839575	209339371	/nfs/dbraw/zinc/33/93/71/209339371.db2.gz	ONYZDZRQBDZNCU-UHFFFAOYSA-N	-1	0	352.346	4.215	40	5		FIBBRM
Cc1ccc(-c2oc(/C=C/C(=O)[O-])cc2Br)cc1[N+](=O)[O-]	ZINC000040544984	206766088	/nfs/dbraw/zinc/76/60/88/206766088.db2.gz	LUWCOYZHELBGTP-SNAWJCMRSA-N	-1	0	352.140	4.024	40	5		FIBBRM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1	ZINC000104224514	570858470	/nfs/dbraw/zinc/85/84/70/570858470.db2.gz	SFESDZXJAVBGKF-UHFFFAOYSA-N	-1	0	373.108	4.462	40	5		FIBBRM
O=C([O-])c1ccc(NCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])c1	ZINC000070503642	571323167	/nfs/dbraw/zinc/32/31/67/571323167.db2.gz	FTFMDNFKNLCZNM-UHFFFAOYSA-N	-1	0	355.375	4.029	40	5		FIBBRM
O=c1nc2n(-c3ccc(C4CCCCC4)cc3)c3ccccc3cc-2c(=O)[n-]1	ZINC000005387717	263341133	/nfs/dbraw/zinc/34/11/33/263341133.db2.gz	BYABNLOAYSFCIQ-UHFFFAOYSA-N	-1	0	371.440	4.227	40	5		FIBBRM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)c1	ZINC000014257153	570522257	/nfs/dbraw/zinc/52/22/57/570522257.db2.gz	OZOFTLFKRSARFN-UHFFFAOYSA-N	-1	0	370.386	4.188	40	5		FIBBRM
Cc1c(C(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cccc1[N+](=O)[O-]	ZINC000020140998	571328031	/nfs/dbraw/zinc/32/80/31/571328031.db2.gz	HKEAHFCJXZBIMX-UHFFFAOYSA-N	-1	0	369.160	4.161	40	5		FIBBRM
COc1ccc2oc([N-]c3nc4c(cc([N+](=O)[O-])cc4C)s3)nc2c1	ZINC000057352715	571342602	/nfs/dbraw/zinc/34/26/02/571342602.db2.gz	CFBSXOLSUIDLLF-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
O=C([O-])[C@H](Cc1cccc([N+](=O)[O-])c1)Oc1ccc(-c2ccccc2)cc1	ZINC000225125943	209800551	/nfs/dbraw/zinc/80/05/51/209800551.db2.gz	GIBKIKXHINOIKA-FQEVSTJZSA-N	-1	0	363.369	4.337	40	5		FIBBRM
Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2-c2ccccc2)cc1	ZINC000005486071	207102048	/nfs/dbraw/zinc/10/20/48/207102048.db2.gz	HGCXDANGMCAFHL-UHFFFAOYSA-N	-1	0	368.414	4.371	40	5		FIBBRM
O=[N+]([O-])c1cc(CNc2ccc(Br)c(Cl)c2)ccc1[O-]	ZINC000408555740	570567851	/nfs/dbraw/zinc/56/78/51/570567851.db2.gz	IEBCXQRMCBJYQQ-UHFFFAOYSA-N	-1	0	357.591	4.328	40	5		FIBBRM
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C([O-])=C1c1ccc2ccccc2n1	ZINC000101463336	209226211	/nfs/dbraw/zinc/22/62/11/209226211.db2.gz	WTAFWRUEGFTZDX-FQEVSTJZSA-N	-1	0	368.348	4.459	40	5		FIBBRM
O=C([O-])/C=C\c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1	ZINC000005390767	207098805	/nfs/dbraw/zinc/09/88/05/207098805.db2.gz	XYOUZHFSFDPHGK-BHQIHCQQSA-N	-1	0	370.308	4.258	40	5		FIBBRM
O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000033899102	263396756	/nfs/dbraw/zinc/39/67/56/263396756.db2.gz	WDZMJLRCHCTSMS-UHFFFAOYSA-N	-1	0	353.290	4.015	40	5		FIBBRM
O=c1nc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]c2sc3c(c21)CCCCCC3	ZINC000104080593	571306792	/nfs/dbraw/zinc/30/67/92/571306792.db2.gz	UUZJHVKXBIMAGM-UHFFFAOYSA-N	-1	0	371.418	4.337	40	5		FIBBRM
COc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cc(C)ccc4o3)nc21	ZINC000057352694	571342618	/nfs/dbraw/zinc/34/26/18/571342618.db2.gz	JADGZSPOOXHGDQ-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
Cc1ccc(-c2ccc(C(=O)Nc3cccc(C(=O)[O-])c3)o2)c([N+](=O)[O-])c1	ZINC000020140555	211270524	/nfs/dbraw/zinc/27/05/24/211270524.db2.gz	LCJLFWCPFNUPTJ-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
O=C([O-])CCCCCNc1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc2c1	ZINC000045206851	570906599	/nfs/dbraw/zinc/90/65/99/570906599.db2.gz	LDJDKAOYAFJLCK-UHFFFAOYSA-N	-1	0	368.393	4.195	40	5		FIBBRM
Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cccc1C(=O)[O-]	ZINC000020140503	211271028	/nfs/dbraw/zinc/27/10/28/211271028.db2.gz	CLGMIWIUIROKGH-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
CC[C@H](OC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-])[C@@H](C)c1ccccc1	ZINC000001648430	210363612	/nfs/dbraw/zinc/36/36/12/210363612.db2.gz	CYURGZSPOCXTGB-LRDDRELGSA-N	-1	0	357.362	4.032	40	5		FIBBRM
O=[N+]([O-])c1cc(-c2nc3ccccc3s2)cc(Br)c1[O-]	ZINC000409193323	570738074	/nfs/dbraw/zinc/73/80/74/570738074.db2.gz	IVWAEUAUYNQBPT-UHFFFAOYSA-N	-1	0	351.181	4.340	40	5		FIBBRM
O=C([O-])CN1C(=O)S/C(=C/c2c3ccccc3cc3ccccc32)C1=O	ZINC000210666630	1121200028	/nfs/dbraw/zinc/20/00/28/1121200028.db2.gz	FNAJKPSBCBKJAN-LICLKQGHSA-N	-1	0	363.394	4.114	40	5		FIBBRM
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C([O-])=C1c1ccc2ccccc2n1	ZINC000101463333	222275596	/nfs/dbraw/zinc/27/55/96/222275596.db2.gz	WTAFWRUEGFTZDX-HXUWFJFHSA-N	-1	0	368.348	4.459	40	5		FIBBRM
O=[N+]([O-])c1cc(Br)c([O-])c(-c2nc3ccccc3s2)c1	ZINC000409188936	570736940	/nfs/dbraw/zinc/73/69/40/570736940.db2.gz	KUEKGHWPHAXRQC-UHFFFAOYSA-N	-1	0	351.181	4.340	40	5		FIBBRM
Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000020140494	211268358	/nfs/dbraw/zinc/26/83/58/211268358.db2.gz	JCOGBRVLSDMARX-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
COc1cc2sc([N-]c3nc4cc(C)ccc4o3)nc2c([N+](=O)[O-])c1	ZINC000057352595	210209769	/nfs/dbraw/zinc/20/97/69/210209769.db2.gz	OCMUJRLBBDLGAR-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
Cc1ccc([N+](=O)[O-])cc1-c1oc(/C=C/C(=O)[O-])cc1Br	ZINC000057351226	210208785	/nfs/dbraw/zinc/20/87/85/210208785.db2.gz	RREQVUJVNPJRTK-SNAWJCMRSA-N	-1	0	352.140	4.024	40	5		FIBBRM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)cc1	ZINC000005260268	570639951	/nfs/dbraw/zinc/63/99/51/570639951.db2.gz	YVVAWTAPBBEGJH-UHFFFAOYSA-N	-1	0	370.386	4.188	40	5		FIBBRM
Cc1ccc(-c2oc(/C=C/C(=O)[O-])cc2Br)c([N+](=O)[O-])c1	ZINC000040544928	210185512	/nfs/dbraw/zinc/18/55/12/210185512.db2.gz	MZJLPHMPAWBZCE-HWKANZROSA-N	-1	0	352.140	4.024	40	5		FIBBRM
Cc1c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cccc1C(=O)[O-]	ZINC000020140439	211268547	/nfs/dbraw/zinc/26/85/47/211268547.db2.gz	NAGZKRFNMUENAN-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
CCC(C)(C)c1ccc(OCCOc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000001761773	210369304	/nfs/dbraw/zinc/36/93/04/210369304.db2.gz	MSGDLMKWBWTNCK-UHFFFAOYSA-N	-1	0	373.405	4.438	40	5		FIBBRM
CC[C@@H](OC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-])[C@@H](C)c1ccccc1	ZINC000004416217	570773519	/nfs/dbraw/zinc/77/35/19/570773519.db2.gz	CYURGZSPOCXTGB-BLLLJJGKSA-N	-1	0	357.362	4.032	40	5		FIBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1	ZINC000014400586	571059683	/nfs/dbraw/zinc/05/96/83/571059683.db2.gz	KZLAWDMKZXDBTM-UHFFFAOYSA-N	-1	0	361.206	4.011	40	5		FIBBRM
COc1ccc([N-]C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000006398346	571183464	/nfs/dbraw/zinc/18/34/64/571183464.db2.gz	BAWDLCJRSAXGJM-UHFFFAOYSA-N	-1	0	365.392	4.001	40	5		FIBBRM
COc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cccc(C)c4o3)nc21	ZINC000057352705	210208527	/nfs/dbraw/zinc/20/85/27/210208527.db2.gz	AKEQOHGUJMBTTR-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
CC[C@@H](OC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-])[C@H](C)c1ccccc1	ZINC000001648433	210364219	/nfs/dbraw/zinc/36/42/19/210364219.db2.gz	CYURGZSPOCXTGB-MLGOLLRUSA-N	-1	0	357.362	4.032	40	5		FIBBRM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2nc3ccccc3s2)c2ncccc12	ZINC000005590348	219690622	/nfs/dbraw/zinc/69/06/22/219690622.db2.gz	VYOSAYPTZGWDLO-UHFFFAOYSA-N	-1	0	367.346	4.405	40	5		FIBBRM
Cc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3)o2)c([N+](=O)[O-])c1	ZINC000020357316	220324472	/nfs/dbraw/zinc/32/44/72/220324472.db2.gz	UXYPUGZJWZYAAE-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1ccc(Cl)cc1	ZINC000005945026	571169063	/nfs/dbraw/zinc/16/90/63/571169063.db2.gz	QJZOHSBTBWXVIB-UHFFFAOYSA-N	-1	0	354.727	4.006	40	5		FIBBRM
COc1cc([N+](=O)[O-])cc2sc([N-]c3nc4ccc(C)cc4o3)nc21	ZINC000057352703	263412889	/nfs/dbraw/zinc/41/28/89/263412889.db2.gz	BWUBZOHAXVTJIT-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
Cc1cc(C(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)ccc1[N+](=O)[O-]	ZINC000020140917	571328030	/nfs/dbraw/zinc/32/80/30/571328030.db2.gz	AJUMWAUKUYKMHF-UHFFFAOYSA-N	-1	0	369.160	4.161	40	5		FIBBRM
COc1cc2sc([N-]c3nc4cccc(C)c4o3)nc2c([N+](=O)[O-])c1	ZINC000057352592	571342610	/nfs/dbraw/zinc/34/26/10/571342610.db2.gz	NRKIPNYHGSLKHJ-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
O=C([O-])[C@@H](Cc1cccc([N+](=O)[O-])c1)Oc1ccc(-c2ccccc2)cc1	ZINC000225125908	222828926	/nfs/dbraw/zinc/82/89/26/222828926.db2.gz	GIBKIKXHINOIKA-HXUWFJFHSA-N	-1	0	363.369	4.337	40	5		FIBBRM
COc1ccc2oc([N-]c3nc4c(cc(C)cc4[N+](=O)[O-])s3)nc2c1	ZINC000057352610	263412836	/nfs/dbraw/zinc/41/28/36/263412836.db2.gz	ZCIXFZGENRLGKH-UHFFFAOYSA-N	-1	0	356.363	4.406	40	5		FIBBRM
CSc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C	ZINC000223440469	571123479	/nfs/dbraw/zinc/12/34/79/571123479.db2.gz	RJSWQHFYAYQXLE-UHFFFAOYSA-N	-1	0	372.855	4.079	40	5		FIBBRM
Cc1cc(C(=O)[O-])ccc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000013391370	220066946	/nfs/dbraw/zinc/06/69/46/220066946.db2.gz	IPXUZRKDYUXNNH-UHFFFAOYSA-N	-1	0	366.329	4.114	40	5		FIBBRM
Cc1nc([N-]c2nccc(-c3ccc([N+](=O)[O-])cc3)n2)nc2ccccc12	ZINC000021005845	220348056	/nfs/dbraw/zinc/34/80/56/220348056.db2.gz	ZJBUXOBFQDXXTA-UHFFFAOYSA-N	-1	0	358.361	4.047	40	5		FIBBRM
O=c1oc2c(Br)c([O-])c(Br)cc2c2ccccc12	ZINC000001609900	570502994	/nfs/dbraw/zinc/50/29/94/570502994.db2.gz	KKYMOHTZIGBNCQ-UHFFFAOYSA-N	-1	0	369.996	4.177	40	5		FIBBRM
CC[C@H](OC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-])[C@H](C)c1ccccc1	ZINC000004416218	570773539	/nfs/dbraw/zinc/77/35/39/570773539.db2.gz	CYURGZSPOCXTGB-WBMJQRKESA-N	-1	0	357.362	4.032	40	5		FIBBRM
O=[N+]([O-])c1cc(C2N(c3ccccc3)CCN2c2ccccc2)ccc1[O-]	ZINC000059474658	571357338	/nfs/dbraw/zinc/35/73/38/571357338.db2.gz	PRHWXOODYXOKBL-UHFFFAOYSA-N	-1	0	361.401	4.326	40	5		FIBBRM
COc1cc(NC(=O)c2cc3ccccc3cc2[O-])c(Cl)cc1[N+](=O)[O-]	ZINC000005320472	219671126	/nfs/dbraw/zinc/67/11/26/219671126.db2.gz	TXRSGXWNVZIUNU-UHFFFAOYSA-N	-1	0	372.764	4.368	40	5		FIBBRM