smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	ZINC000100910780	569775270	/nfs/dbraw/zinc/77/52/70/569775270.db2.gz	CJBHUVMMBVNRBZ-GRDNDAEWSA-N	-2	0	470.359	2.201	50	30		JEEARL
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	ZINC000106336438	569854067	/nfs/dbraw/zinc/85/40/67/569854067.db2.gz	CJBHUVMMBVNRBZ-ZQIUZPCESA-N	-2	0	470.359	2.201	50	30		JEEARL
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc3C2=O)c1	ZINC000008790607	554684022	/nfs/dbraw/zinc/68/40/22/554684022.db2.gz	QFTOEUGHNWGSEK-KCBNLNMNSA-N	-2	0	455.419	2.124	50	30	biogenic	JEEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21	ZINC000100910782	569775256	/nfs/dbraw/zinc/77/52/56/569775256.db2.gz	CJBHUVMMBVNRBZ-JJRVBVJISA-N	-2	0	470.359	2.201	50	30		JEEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	ZINC000100910781	569775260	/nfs/dbraw/zinc/77/52/60/569775260.db2.gz	CJBHUVMMBVNRBZ-JKIFEVAISA-N	-2	0	470.359	2.201	50	30		JEEARL
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000003876071	194365749	/nfs/dbraw/zinc/36/57/49/194365749.db2.gz	VQODGRNSFPNSQE-CXSFZGCWSA-N	-2	0	472.446	2.013	50	30	biogenic,investigational	JEEARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)c1	ZINC000032961669	524878775	/nfs/dbraw/zinc/87/87/75/524878775.db2.gz	WKGHFSPWIOTOMX-UHFFFAOYSA-N	-2	0	474.539	2.238	50	30		JEEARL
N#CCCN(CCC#N)c1ccc(/C=C2/C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C(=O)[O-])cc1	ZINC000001589617	553979908	/nfs/dbraw/zinc/97/99/08/553979908.db2.gz	USLVVQDIRKDBSF-HMMYKYKNSA-N	-2	0	493.501	2.438	50	30		JEEARL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)c2ccccc21	ZINC000013806062	555623289	/nfs/dbraw/zinc/62/32/89/555623289.db2.gz	IRLQCQHMGXKKFO-FISXKNPPSA-N	-2	0	484.471	2.337	50	30		JEEARL
O=C([O-])CCCOS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)OCCCC(=O)[O-])ccc1-2	ZINC000100726970	569768015	/nfs/dbraw/zinc/76/80/15/569768015.db2.gz	HJLLWGYKHYPVPI-UHFFFAOYSA-N	-2	0	498.531	2.398	50	30		JEEARL
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000253502009	570102605	/nfs/dbraw/zinc/10/26/05/570102605.db2.gz	VQODGRNSFPNSQE-XLMVIXSXSA-N	-2	0	472.446	2.013	50	30		JEEARL
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	ZINC000106336445	569854050	/nfs/dbraw/zinc/85/40/50/569854050.db2.gz	AJLCTKXPLXJYIC-ZQIUZPCESA-N	-2	0	471.252	2.489	50	30		JEEARL
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000239339034	570051068	/nfs/dbraw/zinc/05/10/68/570051068.db2.gz	LPLVUJXQOOQHMX-QFQNCTEDSA-N	-3	0	822.942	2.246	50	30		JEEARL
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc3ccccc3c2S(=O)(=O)[O-])c1=O	ZINC000012275909	527109601	/nfs/dbraw/zinc/10/96/01/527109601.db2.gz	GPTMARWWOMJWAZ-HAVVHWLPSA-N	-2	0	453.505	2.345	50	30		JEEARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)c1	ZINC000032961963	569602678	/nfs/dbraw/zinc/60/26/78/569602678.db2.gz	AMYYGPXZUAPYJT-UHFFFAOYSA-N	-2	0	474.539	2.238	50	30		JEEARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])c1	ZINC000033006985	569615035	/nfs/dbraw/zinc/61/50/35/569615035.db2.gz	YBIHGGPNYUJUIJ-UHFFFAOYSA-N	-2	0	474.539	2.238	50	30		JEEARL
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc3ccccc3c2S(=O)(=O)[O-])c1=O	ZINC000252460599	570081243	/nfs/dbraw/zinc/08/12/43/570081243.db2.gz	GPTMARWWOMJWAZ-UHFFFAOYSA-N	-2	0	453.505	2.345	50	30		JEEARL
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000256329307	570107131	/nfs/dbraw/zinc/10/71/31/570107131.db2.gz	VQODGRNSFPNSQE-VNNZXCRJSA-N	-2	0	472.446	2.013	50	30		JEEARL
C=CCOc1ccc(C(C2C(=O)N=C(SC)N=C2[O-])C2C(=O)N=C(SC)N=C2[O-])cc1	ZINC000008716673	194478609	/nfs/dbraw/zinc/47/86/09/194478609.db2.gz	GTGUZTFMXMQOKU-UHFFFAOYSA-N	-2	0	460.537	2.453	50	30		JEEARL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000002981849	519126167	/nfs/dbraw/zinc/12/61/67/519126167.db2.gz	MKJTWEQZOKGWFK-LZYBPNLTSA-N	-2	0	480.429	2.282	50	30		JEEARL
N#CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(F)ccc2F)CC1	ZINC000032961975	569602676	/nfs/dbraw/zinc/60/26/76/569602676.db2.gz	ZMKHDFAKXKTFFF-UHFFFAOYSA-N	-2	0	450.467	2.499	50	30		JEEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	ZINC000100910785	569775203	/nfs/dbraw/zinc/77/52/03/569775203.db2.gz	AJLCTKXPLXJYIC-GRDNDAEWSA-N	-2	0	471.252	2.489	50	30		JEEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	ZINC000100910787	569775237	/nfs/dbraw/zinc/77/52/37/569775237.db2.gz	AJLCTKXPLXJYIC-JKIFEVAISA-N	-2	0	471.252	2.489	50	30		JEEARL
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000256329298	570107147	/nfs/dbraw/zinc/10/71/47/570107147.db2.gz	VQODGRNSFPNSQE-QQAAOVSFSA-N	-2	0	472.446	2.013	50	30		JEEARL
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	ZINC000106336441	569854044	/nfs/dbraw/zinc/85/40/44/569854044.db2.gz	CJBHUVMMBVNRBZ-KEYYUXOJSA-N	-2	0	470.359	2.201	50	30		JEEARL
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000004097469	194377122	/nfs/dbraw/zinc/37/71/22/194377122.db2.gz	VQODGRNSFPNSQE-DVTGEIKXSA-N	-2	0	472.446	2.013	50	30	in-man	JEEARL
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc3C2=O)c1	ZINC000008791179	554684415	/nfs/dbraw/zinc/68/44/15/554684415.db2.gz	ZWVSNZWMUSCHEU-NAGKPISUSA-N	-2	0	485.445	2.133	50	30	biogenic	JEEARL
N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1	ZINC000032961687	556578678	/nfs/dbraw/zinc/57/86/78/556578678.db2.gz	ZPMFBGXICSADDN-UHFFFAOYSA-N	-2	0	450.467	2.499	50	30		JEEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21	ZINC000100910792	569775188	/nfs/dbraw/zinc/77/51/88/569775188.db2.gz	AJLCTKXPLXJYIC-CKEIUWERSA-N	-2	0	471.252	2.489	50	30		JEEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21	ZINC000100910790	569775212	/nfs/dbraw/zinc/77/52/12/569775212.db2.gz	AJLCTKXPLXJYIC-JJRVBVJISA-N	-2	0	471.252	2.489	50	30		JEEARL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000239339036	570051059	/nfs/dbraw/zinc/05/10/59/570051059.db2.gz	LPLVUJXQOOQHMX-XFNUNTEHSA-N	-3	0	822.942	2.246	50	30		JEEARL
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-]	ZINC000257345491	570151947	/nfs/dbraw/zinc/15/19/47/570151947.db2.gz	VQODGRNSFPNSQE-KXFWWNHDSA-N	-2	0	472.446	2.013	50	30		JEEARL
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc3C2=O)cc1OC	ZINC000012884916	556124385	/nfs/dbraw/zinc/12/43/85/556124385.db2.gz	AHZYDVINWDSKSH-OBLBUWMUSA-N	-2	0	485.445	2.133	50	30	biogenic	JEEARL
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21	ZINC000100910784	569775191	/nfs/dbraw/zinc/77/51/91/569775191.db2.gz	CJBHUVMMBVNRBZ-CKEIUWERSA-N	-2	0	470.359	2.201	50	30		JEEARL
CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000239339033	570051011	/nfs/dbraw/zinc/05/10/11/570051011.db2.gz	LPLVUJXQOOQHMX-COHWGZHUSA-N	-3	0	822.942	2.246	50	30		JEEARL
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000239339035	570051042	/nfs/dbraw/zinc/05/10/42/570051042.db2.gz	LPLVUJXQOOQHMX-RIAAAVHESA-N	-3	0	822.942	2.246	50	30		JEEARL