smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2c(cc1OC)[C@@]13CC[N+]4([O-])CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@H]6[C@H]5C[C@@H]34	ZINC000095099042	291207815	/nfs/dbraw/zinc/20/78/15/291207815.db2.gz	HHHQMKWPZAYIAE-HUYCKVNHSA-N	0	0	410.470	2.122	1	5	biogenic,in-vitro	HEBFRN
Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000004701259	558906637	/nfs/dbraw/zinc/90/66/37/558906637.db2.gz	RWBCCWNGHNUCIL-SLDRDFCHSA-N	0	0	414.414	2.050	1	5		HEBFRN
COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@@H](O)[C@H]1OC1(C)C	ZINC000014587138	571712784	/nfs/dbraw/zinc/71/27/84/571712784.db2.gz	LROWEGBUANNUOY-UYAOXDASSA-N	0	0	401.415	2.331	1	5	endogenous,in-man	HEBFRN
CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCC[N@+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4	ZINC000253995129	717169465	/nfs/dbraw/zinc/16/94/65/717169465.db2.gz	GQHSQVDONZAQMO-SKHVDNFHSA-N	0	0	421.490	2.463	1	5		HEBFRN
Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000004701262	558906614	/nfs/dbraw/zinc/90/66/14/558906614.db2.gz	RWBCCWNGHNUCIL-FTUNRGFVSA-N	0	0	414.414	2.050	1	5		HEBFRN
COc1cc2c(cc1OC)[C@]13CC[N+]4([O-])CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@@H]34	ZINC000043191356	291207809	/nfs/dbraw/zinc/20/78/09/291207809.db2.gz	HHHQMKWPZAYIAE-HBRQZTIQSA-N	0	0	410.470	2.122	1	5	biogenic,in-vitro	HEBFRN
COc1cc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)ccc1[N+](=O)[O-]	ZINC000100274389	559190550	/nfs/dbraw/zinc/19/05/50/559190550.db2.gz	BCWBMOADFUDQBC-WQAKAFBOSA-N	0	0	407.810	2.448	1	5		HEBFRN
COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3([O-])CC[C@@]4(C(=O)Nc5cc(OC)ccc54)[C@@H]3C[C@H]12	ZINC000013380867	717107839	/nfs/dbraw/zinc/10/78/39/717107839.db2.gz	QDZUYUXTMUWNGQ-FQGLILEUSA-N	0	0	414.458	2.084	1	5		HEBFRN
C/C=C1\C[N+]2([O-])[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(C)=O	ZINC000059204194	717131457	/nfs/dbraw/zinc/13/14/57/717131457.db2.gz	LJZSPOANDHXTKX-NLRBGIHJSA-N	0	0	424.497	2.283	1	5		HEBFRN
COC/C=C1\C[N+]2([O-])[C@H]3C[C@]45c6c(cc7c(c6OC)OCO7)N=C4OC[C@H]3[C@H]1C[C@@H]52	ZINC000071295678	717133255	/nfs/dbraw/zinc/13/32/55/717133255.db2.gz	FQANJORSAXRKGA-SOFUXURLSA-N	0	0	412.442	2.414	1	5		HEBFRN
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC[C@@H](C(N)=O)C3)c21	ZINC000013478397	132455808	/nfs/dbraw/zinc/45/58/08/132455808.db2.gz	ATUZXWVYAJNCKD-ZGSOTFDTSA-N	0	0	411.418	2.126	1	5		HEBFRN
COc1cc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)ccc1[N+](=O)[O-]	ZINC000005041861	559235584	/nfs/dbraw/zinc/23/55/84/559235584.db2.gz	BCWBMOADFUDQBC-ICCXJUOJSA-N	0	0	407.810	2.448	1	5		HEBFRN
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC[C@H](C(N)=O)C3)c21	ZINC000003814471	132268892	/nfs/dbraw/zinc/26/88/92/132268892.db2.gz	ATUZXWVYAJNCKD-AWPPVZKDSA-N	0	0	411.418	2.126	1	5		HEBFRN
COC/C=C1\C[N@+]2([O-])[C@H]3C[C@]45c6c(cc7c(c6OC)OCO7)N=C4OC[C@H]3[C@H]1C[C@@H]52	ZINC000254042398	717169420	/nfs/dbraw/zinc/16/94/20/717169420.db2.gz	FQANJORSAXRKGA-YQRDQBTASA-N	0	0	412.442	2.414	1	5		HEBFRN
COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@@H](O)[C@@H]1OC1(C)C	ZINC000014587134	571712897	/nfs/dbraw/zinc/71/28/97/571712897.db2.gz	LROWEGBUANNUOY-QUCCMNQESA-N	0	0	401.415	2.331	1	5	endogenous,in-man	HEBFRN
CC[C@H]1C[N+]2([O-])CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000238780027	717163459	/nfs/dbraw/zinc/16/34/59/717163459.db2.gz	HCQVWPGBVSDMKL-YFZAKHCJSA-N	0	0	416.474	2.418	1	5		HEBFRN
CC[C@@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4	ZINC000095914160	291204631	/nfs/dbraw/zinc/20/46/31/291204631.db2.gz	GQHSQVDONZAQMO-SQUWUYDVSA-N	0	0	421.490	2.463	1	5	biogenic,in-vitro	HEBFRN
COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@H](O)[C@H]1OC1(C)C	ZINC000014587140	571712947	/nfs/dbraw/zinc/71/29/47/571712947.db2.gz	LROWEGBUANNUOY-AZUAARDMSA-N	0	0	401.415	2.331	1	5	endogenous,in-man	HEBFRN
COc1c2c(c3oc(=O)c4c(OC)c(OC)c(OC)c5oc(=O)c1c3c54)OCO2	ZINC000005998712	291206778	/nfs/dbraw/zinc/20/67/78/291206778.db2.gz	PMZJAAPNTLEPIL-UHFFFAOYSA-N	0	0	402.311	2.254	1	5	biogenic,in-vitro	HEBFRN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000100275631	559190545	/nfs/dbraw/zinc/19/05/45/559190545.db2.gz	HWDKDHPEMRUKBZ-ICCXJUOJSA-N	0	0	407.810	2.448	1	5		HEBFRN
COc1cc2c(cc1OC)[C@]13CC[N@@+]4([O-])C/C(=C/CO)[C@H](C[C@@H]14)C1=CCC(=O)N2[C@@H]13	ZINC000584879800	717184784	/nfs/dbraw/zinc/18/47/84/717184784.db2.gz	ICEFLCNOUJCINW-BUFJTIJUSA-N	0	0	410.470	2.026	1	5	in-vitro	HEBFRN
CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCC[N@@+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4	ZINC000253995135	717169545	/nfs/dbraw/zinc/16/95/45/717169545.db2.gz	GQHSQVDONZAQMO-ZPUPNMDISA-N	0	0	421.490	2.463	1	5		HEBFRN
COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@H](O)[C@@H]1OC1(C)C	ZINC000014587136	571712857	/nfs/dbraw/zinc/71/28/57/571712857.db2.gz	LROWEGBUANNUOY-ICSRJNTNSA-N	0	0	401.415	2.331	1	5	endogenous,in-man	HEBFRN
CC[C@@H](O)[C@H]1CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4	ZINC000238764814	717163179	/nfs/dbraw/zinc/16/31/79/717163179.db2.gz	GQHSQVDONZAQMO-GNVNMEDBSA-N	0	0	421.490	2.463	1	5		HEBFRN
CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4	ZINC000066262963	717133258	/nfs/dbraw/zinc/13/32/58/717133258.db2.gz	GQHSQVDONZAQMO-UAMZZLTQSA-N	0	0	421.490	2.463	1	5		HEBFRN
O=C1O[C@@H](CO)CN1c1ccc(N2CCN(c3ccc([N+](=O)[O-])s3)CC2)c(F)c1	ZINC000028706950	132493620	/nfs/dbraw/zinc/49/36/20/132493620.db2.gz	ICBCMPQEEAVSPT-CYBMUJFWSA-N	0	0	422.438	2.440	1	5		HEBFRN
COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3([O-])CC[C@@]4(C(=O)Nc5cc(OC)ccc54)[C@H]3C[C@H]12	ZINC000238739151	717162022	/nfs/dbraw/zinc/16/20/22/717162022.db2.gz	QDZUYUXTMUWNGQ-LZKIWHJFSA-N	0	0	414.458	2.084	1	5		HEBFRN
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@@H]1C[N+]4([O-])C[C@@H](C)[C@@H](C[C@@H]4[C@@]12CO)C3=O	ZINC000238742310	717162336	/nfs/dbraw/zinc/16/23/36/717162336.db2.gz	TZTYCQOYAYEALW-QMWUQEHPSA-N	0	0	401.503	2.197	1	5		HEBFRN
COc1cc2c(cc1OC)[C@@]13CC[N+]4([O-])C/C(=C/CO)[C@H](C[C@@H]14)[C@H]1CCC(=O)N2[C@H]13	ZINC000059586511	291207495	/nfs/dbraw/zinc/20/74/95/291207495.db2.gz	VSWGDVMVAFIWGP-VMAHBKNGSA-N	0	0	412.486	2.106	1	5	biogenic,in-vitro	HEBFRN
C/C=C1\C[N@+]2([O-])[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(C)=O	ZINC000255226558	717171498	/nfs/dbraw/zinc/17/14/98/717171498.db2.gz	LJZSPOANDHXTKX-AETZWFGQSA-N	0	0	424.497	2.283	1	5		HEBFRN
COc1cc2c(cc1OC)[C@]13CC[N+]4([O-])C/C(=C\CO)[C@H](C[C@@H]14)C1=CCC(=O)N2[C@@H]13	ZINC000085509269	291207812	/nfs/dbraw/zinc/20/78/12/291207812.db2.gz	ICEFLCNOUJCINW-BTIZJQTCSA-N	0	0	410.470	2.026	1	5	biogenic,in-vitro	HEBFRN
COc1cc2c(cc1OC)[C@]13CC[N@+]4([O-])C/C(=C/CO)[C@H](C[C@@H]14)C1=CCC(=O)N2[C@@H]13	ZINC000584879801	717185029	/nfs/dbraw/zinc/18/50/29/717185029.db2.gz	ICEFLCNOUJCINW-PNEBVVSCSA-N	0	0	410.470	2.026	1	5	in-vitro	HEBFRN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000005060316	559237434	/nfs/dbraw/zinc/23/74/34/559237434.db2.gz	HWDKDHPEMRUKBZ-WQAKAFBOSA-N	0	0	407.810	2.448	1	5		HEBFRN