smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c(c3ccccc3n2C)c2oc3ccccc3c(=O)c2c1N1CCCCC1	ZINC000005580096	132307074	/nfs/dbraw/zinc/30/70/74/132307074.db2.gz	TXAUWABIWMEWKQ-UHFFFAOYSA-N	0	0	412.489	5.590	1	5		HKBFRN
Cc1c(CNc2ccc3ccc4cccc5ccc2c3c45)cnc2nc(N)nc(N)c12	ZINC000005891509	581092246	/nfs/dbraw/zinc/09/22/46/581092246.db2.gz	ZXPLJUACCJOOLA-UHFFFAOYSA-N	0	0	404.477	5.007	1	5		HKBFRN
CC(C)=CCOc1c(C)cc2oc3ccc(CC=C(C)C)c(O)c3c(=O)c2c1CO	ZINC000013328039	291285316	/nfs/dbraw/zinc/28/53/16/291285316.db2.gz	MDBQNLFOBADTEY-UHFFFAOYSA-N	0	0	408.494	5.306	1	5	biogenic,in-vitro	HKBFRN
COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C	ZINC000013393279	560216299	/nfs/dbraw/zinc/21/62/99/560216299.db2.gz	JLTSTSRANGPLOQ-RIYZIHGNSA-N	0	0	410.466	5.307	1	5	in-vitro	HKBFRN
CC(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	ZINC000013397730	571700721	/nfs/dbraw/zinc/70/07/21/571700721.db2.gz	GKMHSJYLRXLVRG-XGRITSKNSA-N	0	0	418.665	8.514	1	5	endogenous,in-man	HKBFRN
CC(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C	ZINC000013397733	571700767	/nfs/dbraw/zinc/70/07/67/571700767.db2.gz	GKMHSJYLRXLVRG-NLRNOOKTSA-N	0	0	418.665	8.514	1	5	endogenous,in-man	HKBFRN
COc1cc(CC=C(C)C)c2c(=O)c3c(O)cc(OC)c(CC=C(C)C)c3oc2c1O	ZINC000014727620	571722706	/nfs/dbraw/zinc/72/27/06/571722706.db2.gz	ZAAAUPCCIDWPPI-UHFFFAOYSA-N	0	0	424.493	5.392	1	5	endogenous,in-man	HKBFRN
COc1cc(OC)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000014727622	560225223	/nfs/dbraw/zinc/22/52/23/560225223.db2.gz	PGWGLEHDWSDHBH-UHFFFAOYSA-N	0	0	424.493	5.392	1	5	in-vitro	HKBFRN
COc1c(CC=C(C)C)c(O)c2c(=O)c3c(O)ccc(O)c3oc2c1CC=C(C)C	ZINC000014727623	291293383	/nfs/dbraw/zinc/29/33/83/291293383.db2.gz	GQJMECUTIMYMNR-UHFFFAOYSA-N	0	0	410.466	5.089	1	5	biogenic,in-vitro	HKBFRN
CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO	ZINC000014827610	560226982	/nfs/dbraw/zinc/22/69/82/560226982.db2.gz	JZHBEPYIKRDWBE-UHFFFAOYSA-N	0	0	408.494	5.306	1	5	in-vitro	HKBFRN
COc1cc2c(cc1O)oc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1c2=O	ZINC000015120682	291294742	/nfs/dbraw/zinc/29/47/42/291294742.db2.gz	VEGUCVDYIMCIAZ-RIYZIHGNSA-N	0	0	410.466	5.307	1	5	biogenic,in-vitro	HKBFRN
CC(/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C\CO	ZINC000015156991	574413821	/nfs/dbraw/zinc/41/38/21/574413821.db2.gz	GMQZSQMIENYQEB-IZFYZYBLSA-N	0	0	410.598	5.751	1	5	endogenous,in-man	HKBFRN
CC(/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C\CO	ZINC000015156992	574413829	/nfs/dbraw/zinc/41/38/29/574413829.db2.gz	GMQZSQMIENYQEB-HOFLTLAOSA-N	0	0	410.598	5.751	1	5	endogenous,in-man	HKBFRN
COc1cc2oc3cc(O)c4c(c3c(=O)c2c(O)c1CC=C(C)C)C=CC(C)(C)O4	ZINC000015252163	291295132	/nfs/dbraw/zinc/29/51/32/291295132.db2.gz	SDRFUMALSDZIDC-UHFFFAOYSA-N	0	0	408.450	5.059	1	5	biogenic,in-vitro	HKBFRN
O=[N+]([O-])c1ccc(/C=C2\C=C([C@@H](O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1	ZINC000017380751	558827351	/nfs/dbraw/zinc/82/73/51/558827351.db2.gz	WOSWZZDCBFFXRQ-ILAWTMEDSA-N	0	0	400.390	5.174	1	5		HKBFRN
O=[N+]([O-])c1ccc(/C=C2\C=C([C@H](O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1	ZINC000017380753	558827300	/nfs/dbraw/zinc/82/73/00/558827300.db2.gz	WOSWZZDCBFFXRQ-GNBRFLJNSA-N	0	0	400.390	5.174	1	5		HKBFRN
C[N+](C)(CCCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-]	ZINC000026576111	717114183	/nfs/dbraw/zinc/11/41/83/717114183.db2.gz	DUTNGMDPJWBUAI-UHFFFAOYSA-O	0	0	418.623	5.201	1	5		HKBFRN
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCCCCS(=O)(=O)[O-]	ZINC000026576147	717114150	/nfs/dbraw/zinc/11/41/50/717114150.db2.gz	NBWREGYYOQNXOQ-KTWAZNHYSA-O	0	0	400.649	5.540	1	5		HKBFRN
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCCCCCS(=O)(=O)[O-]	ZINC000026576195	717114223	/nfs/dbraw/zinc/11/42/23/717114223.db2.gz	YHYSLQVAOVMNEK-YYZDAUDSSA-O	0	0	414.676	5.930	1	5		HKBFRN
C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000027861308	717115263	/nfs/dbraw/zinc/11/52/63/717115263.db2.gz	NFYMZGRQOFUIMU-UHFFFAOYSA-O	0	0	418.579	6.228	1	5		HKBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCCCCCC1CCCCC1	ZINC000027876001	717115246	/nfs/dbraw/zinc/11/52/46/717115246.db2.gz	JQJOZQDGEGUMNA-UHFFFAOYSA-O	0	0	420.595	6.308	1	5		HKBFRN
O=C(c1c2ccccc2cc2ccccc21)N1c2ccccc2Sc2ccccc21	ZINC000028826861	132494217	/nfs/dbraw/zinc/49/42/17/132494217.db2.gz	GEDDVJWUHICGPI-UHFFFAOYSA-N	0	0	403.506	7.436	1	5	in-vivo	HKBFRN
O=[N+]([O-])c1cc2cc(-c3ccccc3)c(N3CCCCC3)nc2nc1N1CCCCC1	ZINC000032063627	132499141	/nfs/dbraw/zinc/49/91/41/132499141.db2.gz	HLSUBFMQDKNUOA-UHFFFAOYSA-N	0	0	417.513	5.186	1	5		HKBFRN
CC/C=C\C/C=C\CC/C=C\CC/C=C\CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000032790538	571744357	/nfs/dbraw/zinc/74/43/57/571744357.db2.gz	UQCYGYDOQKYSDD-DEPSGMSKSA-O	0	0	420.614	5.445	1	5	endogenous,in-man	HKBFRN
COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OC	ZINC000034290496	571750717	/nfs/dbraw/zinc/75/07/17/571750717.db2.gz	UNTSJRBZLAUZBX-VBBCTIIMSA-N	0	0	408.538	5.899	1	5	endogenous,in-man	HKBFRN
CC/C=C\C/C=C\CC/C=C\CC/C=C\CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000040164497	571756662	/nfs/dbraw/zinc/75/66/62/571756662.db2.gz	UQCYGYDOQKYSDD-CKSNMGNXSA-O	0	0	420.614	5.445	1	5	endogenous,in-man	HKBFRN
CC[C@H]1C[N+]2([O-])CC[C@@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc21	ZINC000045338868	717130104	/nfs/dbraw/zinc/13/01/04/717130104.db2.gz	AGLGJFNSMGBVNR-VVBLGJNSSA-N	0	0	418.537	5.077	1	5		HKBFRN
C[N+](C)(CCCCCC[N+](C)(C)Cc1ccc([S-])cc1)Cc1ccc([S-])cc1	ZINC000073275264	717134433	/nfs/dbraw/zinc/13/44/33/717134433.db2.gz	PLQOVCLSGHWZLQ-UHFFFAOYSA-P	0	0	418.716	5.677	1	5		HKBFRN
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085552718	571782058	/nfs/dbraw/zinc/78/20/58/571782058.db2.gz	VDPMHVILMVSAQX-BAHSRKMSSA-O	0	0	422.630	6.016	1	5	endogenous,in-man	HKBFRN
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085552720	571782066	/nfs/dbraw/zinc/78/20/66/571782066.db2.gz	DFVGGGHKDAHYIU-UHMZJXMFSA-O	0	0	422.630	6.016	1	5	endogenous,in-man	HKBFRN
CC(/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C\CO	ZINC000085673582	574416759	/nfs/dbraw/zinc/41/67/59/574416759.db2.gz	GMQZSQMIENYQEB-PPNURUTESA-N	0	0	410.598	5.751	1	5	endogenous,in-man	HKBFRN
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC=C(C)C)C=CC(C)(C)O4	ZINC000095098912	291293834	/nfs/dbraw/zinc/29/38/34/291293834.db2.gz	NQCUREXNKMUQPH-UHFFFAOYSA-N	0	0	422.477	5.449	1	5	biogenic,in-vitro	HKBFRN
COc1c(O)cc2oc3cc4oc(C(C)(C)O)cc4cc3c(=O)c2c1CC=C(C)C	ZINC000095486377	291293855	/nfs/dbraw/zinc/29/38/55/291293855.db2.gz	FTZDZXLLAQPNDR-UHFFFAOYSA-N	0	0	408.450	5.143	1	5	biogenic,in-vitro	HKBFRN
COc1c(CC=C(C)C)c(OC)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C	ZINC000095909929	291293614	/nfs/dbraw/zinc/29/36/14/291293614.db2.gz	LAJGGIIHEGCTCN-UHFFFAOYSA-N	0	0	421.537	5.432	1	5	biogenic,in-vitro	HKBFRN
CC[C@H]1C[N@@+]2([O-])CC[C@@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc21	ZINC000253677568	717167578	/nfs/dbraw/zinc/16/75/78/717167578.db2.gz	AGLGJFNSMGBVNR-UCSGYOTESA-N	0	0	418.537	5.077	1	5		HKBFRN
CC[C@H]1C[N@@+]2([O-])CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc21	ZINC000299854602	717181996	/nfs/dbraw/zinc/18/19/96/717181996.db2.gz	AGLGJFNSMGBVNR-SPONLYLISA-N	0	0	418.537	5.077	1	5		HKBFRN
CC1(C)Cc2ccccc2-c2cc(C(F)(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]21	ZINC000101383597	560793757	/nfs/dbraw/zinc/79/37/57/560793757.db2.gz	OBVSAKURNDJODP-UHFFFAOYSA-O	0	0	415.391	5.232	2	5		HKBFRN