smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2c3c(c4n2CCO[C@H]4c2cc([N+](=O)[O-])ccc2O)n(C)c(=O)n(C)c3=O)cc1	ZINC000020890395	195236954	/nfs/dbraw/zinc/23/69/54/195236954.db2.gz	LPEPRXIBYCFFSB-QFIPXVFZSA-N	0	2	478.461	2.448	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1OC	ZINC000008400257	554575183	/nfs/dbraw/zinc/57/51/83/554575183.db2.gz	PHROBONFKUOKLK-VOMPUTFMSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1	ZINC000008783564	554680271	/nfs/dbraw/zinc/68/02/71/554680271.db2.gz	IWJMNCANMKFONX-UHFFFAOYSA-N	0	2	450.451	2.021	50	5	biogenic,in-vitro	JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1	ZINC000016682345	520490235	/nfs/dbraw/zinc/49/02/35/520490235.db2.gz	YSLDMUPZTRZVBC-FJJYYWMZSA-N	0	2	471.516	2.474	50	5		JEBALN
COc1cc(NS(=O)(=O)c2ccc(Nc3ccc4nonc4c3[N+](=O)[O-])cc2)nc(OC)n1	ZINC000022589874	522757503	/nfs/dbraw/zinc/75/75/03/522757503.db2.gz	RRYCQMQHEMQSHP-UHFFFAOYSA-N	0	2	473.427	2.483	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000002139850	554063830	/nfs/dbraw/zinc/06/38/30/554063830.db2.gz	NDSSTYXKWDQIKJ-JKALPCAWSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccs1	ZINC000002697598	554292798	/nfs/dbraw/zinc/29/27/98/554292798.db2.gz	KAYLBSGSLYSCHM-FJJYYWMZSA-N	0	2	471.516	2.474	50	5		JEBALN
COc1cc2c(cc1OC)C(C[C@H](c1ccccc1[N+](=O)[O-])c1c(O)n(C)c(=O)n(C)c1=O)=NCC2	ZINC000009331159	555101131	/nfs/dbraw/zinc/10/11/31/555101131.db2.gz	ULJTTXQHUDMHBD-QGZVFWFLSA-N	0	2	494.504	2.282	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC	ZINC000013154513	555360285	/nfs/dbraw/zinc/36/02/85/555360285.db2.gz	FIDCXUJDBRDPRI-JCAJYURWSA-N	0	2	495.513	2.421	50	5		JEBALN
COC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1	ZINC000017243156	556243995	/nfs/dbraw/zinc/24/39/95/556243995.db2.gz	UOORXCGPQRPNKZ-GTENMVSRSA-N	0	2	451.460	2.022	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1	ZINC000252669983	570091791	/nfs/dbraw/zinc/09/17/91/570091791.db2.gz	JFHMKKLQAZOWCP-IBGZPJMESA-N	0	2	465.487	2.412	50	5		JEBALN
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3[N+](=O)[O-])cc2)s1	ZINC000002764687	554333385	/nfs/dbraw/zinc/33/33/85/554333385.db2.gz	QFISKFOPYLSYLP-UHFFFAOYSA-N	0	2	451.490	2.278	50	5		JEBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1	ZINC000009546193	555340723	/nfs/dbraw/zinc/34/07/23/555340723.db2.gz	IPYBWUIBQXHMAH-UHFFFAOYSA-N	0	2	476.511	2.147	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccs1	ZINC000022242012	555895763	/nfs/dbraw/zinc/89/57/63/555895763.db2.gz	QEMGCKSCVMLZNJ-IUYQLWOBSA-N	0	2	471.516	2.474	50	5		JEBALN
COc1ccc(-c2c3c(c4n2CCO[C@@H]4c2cc([N+](=O)[O-])ccc2O)n(C)c(=O)n(C)c3=O)cc1	ZINC000096523157	569740818	/nfs/dbraw/zinc/74/08/18/569740818.db2.gz	LPEPRXIBYCFFSB-JOCHJYFZSA-N	0	2	478.461	2.448	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccs1	ZINC000252670271	570092071	/nfs/dbraw/zinc/09/20/71/570092071.db2.gz	KAYLBSGSLYSCHM-GOSISDBHSA-N	0	2	471.516	2.474	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000008400277	554575224	/nfs/dbraw/zinc/57/52/24/554575224.db2.gz	NDSSTYXKWDQIKJ-YWFITGJYSA-N	0	2	495.513	2.421	50	5		JEBALN
COc1cc2c(cc1OC)C(C[C@@H](c1ccccc1[N+](=O)[O-])c1c(O)n(C)c(=O)n(C)c1=O)=NCC2	ZINC000013540783	555488978	/nfs/dbraw/zinc/48/89/78/555488978.db2.gz	ULJTTXQHUDMHBD-KRWDZBQOSA-N	0	2	494.504	2.282	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccs1	ZINC000017296822	556251669	/nfs/dbraw/zinc/25/16/69/556251669.db2.gz	KAYLBSGSLYSCHM-BXBHGGAKSA-N	0	2	471.516	2.474	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000059418497	569603399	/nfs/dbraw/zinc/60/33/99/569603399.db2.gz	IFIHJFIFXHOXAH-JCAJYURWSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000252671281	570092461	/nfs/dbraw/zinc/09/24/61/570092461.db2.gz	NDSSTYXKWDQIKJ-HXUWFJFHSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000002139845	554063876	/nfs/dbraw/zinc/06/38/76/554063876.db2.gz	NDSSTYXKWDQIKJ-SQWSFHKJSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000015938987	556075241	/nfs/dbraw/zinc/07/52/41/556075241.db2.gz	PYAKHLHQUKLGAW-PRWBYUBPSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccc(OC)c1	ZINC000008400254	554575280	/nfs/dbraw/zinc/57/52/80/554575280.db2.gz	ZFHSNOVOCBTEKO-YWFITGJYSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000008400276	554575301	/nfs/dbraw/zinc/57/53/01/554575301.db2.gz	NDSSTYXKWDQIKJ-VOMPUTFMSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccs1	ZINC000017296820	556251687	/nfs/dbraw/zinc/25/16/87/556251687.db2.gz	KAYLBSGSLYSCHM-GANRHZMWSA-N	0	2	471.516	2.474	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1OC	ZINC000252672126	570092770	/nfs/dbraw/zinc/09/27/70/570092770.db2.gz	PHROBONFKUOKLK-FQEVSTJZSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1	ZINC000008400268	194441781	/nfs/dbraw/zinc/44/17/81/194441781.db2.gz	JFHMKKLQAZOWCP-WPNIOXTASA-N	0	2	465.487	2.412	50	5		JEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)nc(OC)n1	ZINC000009668156	555382113	/nfs/dbraw/zinc/38/21/13/555382113.db2.gz	HUYOKOMAZNWTPP-UHFFFAOYSA-N	0	2	489.466	2.220	50	5		JEBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H](C(=O)NC(N)=O)C(C)C	ZINC000009112526	554899922	/nfs/dbraw/zinc/89/99/22/554899922.db2.gz	BLPXKMLASWMLER-KRWDZBQOSA-N	0	2	478.483	2.080	50	5		JEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc(OC)n1	ZINC000002026562	554009213	/nfs/dbraw/zinc/00/92/13/554009213.db2.gz	DYKGEWLZIRJLGI-UHFFFAOYSA-N	0	2	459.440	2.455	50	5		JEBALN
O=C(c1cnn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1)c1cc(Cl)ccc1O	ZINC000009128165	554924587	/nfs/dbraw/zinc/92/45/87/554924587.db2.gz	JJYNFDNGCXPSAI-UHFFFAOYSA-N	0	2	492.897	2.391	50	5		JEBALN
CC(C)[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NC(N)=O	ZINC000009283171	555053845	/nfs/dbraw/zinc/05/38/45/555053845.db2.gz	XHRGBXWLDJKHER-INIZCTEOSA-N	0	2	498.901	2.425	50	5		JEBALN
CC(C)[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NC(N)=O	ZINC000009283172	555053912	/nfs/dbraw/zinc/05/39/12/555053912.db2.gz	XHRGBXWLDJKHER-MRXNPFEDSA-N	0	2	498.901	2.425	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccccc1	ZINC000017296818	556251789	/nfs/dbraw/zinc/25/17/89/556251789.db2.gz	UHQWTQXDPCQBGP-YWFITGJYSA-N	0	2	465.487	2.412	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000252671279	570092419	/nfs/dbraw/zinc/09/24/19/570092419.db2.gz	NDSSTYXKWDQIKJ-FQEVSTJZSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC	ZINC000013154511	520490168	/nfs/dbraw/zinc/49/01/68/520490168.db2.gz	FIDCXUJDBRDPRI-JAORQVBISA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1	ZINC000016682344	520490188	/nfs/dbraw/zinc/49/01/88/520490188.db2.gz	YSLDMUPZTRZVBC-CFINBHSISA-N	0	2	471.516	2.474	50	5		JEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)nc(OC)n1	ZINC000002134753	554061531	/nfs/dbraw/zinc/06/15/31/554061531.db2.gz	IHGOIHHXMULYNS-UHFFFAOYSA-N	0	2	489.466	2.220	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	ZINC000008400249	554575212	/nfs/dbraw/zinc/57/52/12/554575212.db2.gz	ZFHSNOVOCBTEKO-VOMPUTFMSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccs1	ZINC000022242015	555895738	/nfs/dbraw/zinc/89/57/38/555895738.db2.gz	QEMGCKSCVMLZNJ-OBHPCNEJSA-N	0	2	471.516	2.474	50	5		JEBALN
COC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccccc1	ZINC000017243161	556243939	/nfs/dbraw/zinc/24/39/39/556243939.db2.gz	UOORXCGPQRPNKZ-OXRZLYTFSA-N	0	2	451.460	2.022	50	5		JEBALN
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000004022970	194370560	/nfs/dbraw/zinc/37/05/60/194370560.db2.gz	JWXOBDFXTSOVES-UHFFFAOYSA-N	0	2	461.905	2.070	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1	ZINC000008400264	554575237	/nfs/dbraw/zinc/57/52/37/554575237.db2.gz	JFHMKKLQAZOWCP-XYSGSMRZSA-N	0	2	465.487	2.412	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1	ZINC000015938991	556075539	/nfs/dbraw/zinc/07/55/39/556075539.db2.gz	HBZKSFLMPWSZQV-VOMPUTFMSA-N	0	2	465.487	2.412	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccs1	ZINC000252670272	570092092	/nfs/dbraw/zinc/09/20/92/570092092.db2.gz	KAYLBSGSLYSCHM-SFHVURJKSA-N	0	2	471.516	2.474	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccc(OC)c1	ZINC000252677584	570093907	/nfs/dbraw/zinc/09/39/07/570093907.db2.gz	ZFHSNOVOCBTEKO-FQEVSTJZSA-N	0	2	495.513	2.421	50	5		JEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc(OC)n1	ZINC000002132551	554060949	/nfs/dbraw/zinc/06/09/49/554060949.db2.gz	ZEJYHTIMXYMBFJ-UHFFFAOYSA-N	0	2	459.440	2.455	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1	ZINC000002139822	554063813	/nfs/dbraw/zinc/06/38/13/554063813.db2.gz	JFHMKKLQAZOWCP-GTVARFKMSA-N	0	2	465.487	2.412	50	5		JEBALN
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000002654494	554270349	/nfs/dbraw/zinc/27/03/49/554270349.db2.gz	KBWYKVRMPGLYON-UHFFFAOYSA-N	0	2	487.475	2.087	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1	ZINC000015938993	556075703	/nfs/dbraw/zinc/07/57/03/556075703.db2.gz	HBZKSFLMPWSZQV-YWFITGJYSA-N	0	2	465.487	2.412	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000059418496	569603342	/nfs/dbraw/zinc/60/33/42/569603342.db2.gz	IFIHJFIFXHOXAH-JAORQVBISA-N	0	2	495.513	2.421	50	5		JEBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)Nc2nc[nH]n2)ccc1Cl	ZINC000003231052	194245820	/nfs/dbraw/zinc/24/58/20/194245820.db2.gz	IYTJVLFXNOKOQF-UHFFFAOYSA-N	0	2	452.836	2.428	50	5		JEBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C	ZINC000009112527	554899948	/nfs/dbraw/zinc/89/99/48/554899948.db2.gz	BLPXKMLASWMLER-QGZVFWFLSA-N	0	2	478.483	2.080	50	5		JEBALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)nc(OC)n1	ZINC000002030810	554009820	/nfs/dbraw/zinc/00/98/20/554009820.db2.gz	DMZCXRMYFBBVCO-UHFFFAOYSA-N	0	2	459.440	2.455	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1	ZINC000002139825	554063883	/nfs/dbraw/zinc/06/38/83/554063883.db2.gz	JFHMKKLQAZOWCP-LYPXWFNGSA-N	0	2	465.487	2.412	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1OC	ZINC000008400262	554575306	/nfs/dbraw/zinc/57/53/06/554575306.db2.gz	PHROBONFKUOKLK-YWFITGJYSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1	ZINC000017296816	556251758	/nfs/dbraw/zinc/25/17/58/556251758.db2.gz	UHQWTQXDPCQBGP-VOMPUTFMSA-N	0	2	465.487	2.412	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1OC	ZINC000252672127	570092795	/nfs/dbraw/zinc/09/27/95/570092795.db2.gz	PHROBONFKUOKLK-HXUWFJFHSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cccs1	ZINC000002697602	554292866	/nfs/dbraw/zinc/29/28/66/554292866.db2.gz	KAYLBSGSLYSCHM-CFINBHSISA-N	0	2	471.516	2.474	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000015938989	556075326	/nfs/dbraw/zinc/07/53/26/556075326.db2.gz	PYAKHLHQUKLGAW-SRKIZSPNSA-N	0	2	495.513	2.421	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1	ZINC000252669984	570091847	/nfs/dbraw/zinc/09/18/47/570091847.db2.gz	JFHMKKLQAZOWCP-LJQANCHMSA-N	0	2	465.487	2.412	50	5		JEBALN
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	ZINC000252677585	570093964	/nfs/dbraw/zinc/09/39/64/570093964.db2.gz	ZFHSNOVOCBTEKO-HXUWFJFHSA-N	0	2	495.513	2.421	50	5		JEBALN