smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000100005481	569751076	/nfs/dbraw/zinc/75/10/76/569751076.db2.gz	TYSXIIUDMBMQHT-JJIBRWJFSA-N	-2	0	484.335	4.461	50	30		JIEARL
Cc1cccc2c3nnc(NN=Cc4cc(Br)c([O-])c(Br)c4)[n-]c-3nc21	ZINC000033154920	524969614	/nfs/dbraw/zinc/96/96/14/524969614.db2.gz	HVEGJNQYYCCARC-SCDVKCJHSA-N	-2	0	476.132	4.491	50	30		JIEARL
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000008861098	554757770	/nfs/dbraw/zinc/75/77/70/554757770.db2.gz	AALCIEAWGIOIBD-ULJHMMPZSA-N	-2	0	484.335	4.461	50	30		JIEARL
C[C@H](C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000068572465	569691256	/nfs/dbraw/zinc/69/12/56/569691256.db2.gz	HGSDUSCXQFLBKU-GSVOUGTGSA-N	-2	0	466.169	4.113	50	30		JIEARL
C[C@@H](C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000068572463	569691241	/nfs/dbraw/zinc/69/12/41/569691241.db2.gz	HGSDUSCXQFLBKU-VKHMYHEASA-N	-2	0	466.169	4.113	50	30		JIEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(C#N)cc1	ZINC000136918695	569864734	/nfs/dbraw/zinc/86/47/34/569864734.db2.gz	QIAMDMGCPODJSV-UHFFFAOYSA-N	-2	0	461.525	4.313	50	30		JIEARL
[O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cccnc1	ZINC000009087720	526321617	/nfs/dbraw/zinc/32/16/17/526321617.db2.gz	ZHLUWKJIVUVZLH-CNHKJKLMSA-N	-2	0	455.135	4.115	50	30		JIEARL
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1	ZINC000013893649	555641488	/nfs/dbraw/zinc/64/14/88/555641488.db2.gz	XCRIEQBFSSGXFD-ULJHMMPZSA-N	-2	0	484.335	4.461	50	30		JIEARL
Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000032189113	556433122	/nfs/dbraw/zinc/43/31/22/556433122.db2.gz	ZLHPOOFSCIDCMV-UDWIEESQSA-N	-2	0	461.499	4.382	50	30		JIEARL
CCCC[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-]	ZINC000098002548	569749336	/nfs/dbraw/zinc/74/93/36/569749336.db2.gz	YFEGUQOKOKPXEC-YFKPBYRVSA-N	-2	0	477.217	4.485	50	30		JIEARL
[O-]c1c(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1Br	ZINC000015015428	526323235	/nfs/dbraw/zinc/32/32/35/526323235.db2.gz	IKODWFTXWABOFN-FBCYGCLPSA-N	-2	0	462.105	4.183	50	30		JIEARL
COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000020744689	522931929	/nfs/dbraw/zinc/93/19/29/522931929.db2.gz	BGXFHCGYBMBBPC-YUNKPMOVSA-N	-2	0	468.897	4.425	50	30		JIEARL
COc1cc(/C=N/c2ccccc2/N=C/c2cc(OC)cc([N+](=O)[O-])c2[O-])c([O-])c([N+](=O)[O-])c1	ZINC000003122184	522002963	/nfs/dbraw/zinc/00/29/63/522002963.db2.gz	VRXGZGSNOZUQEW-ASIDMNOUSA-N	-2	0	466.406	4.433	50	30		JIEARL
COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)S2)cc1	ZINC000009311476	523466930	/nfs/dbraw/zinc/46/69/30/523466930.db2.gz	RAZHPVWYAJMVFA-CIAFOILYSA-N	-2	0	491.525	4.391	50	30		JIEARL
Cc1ccc2nc3[n-]c(NN=Cc4cc(Br)c([O-])c(Br)c4)nnc-3c2c1	ZINC000015015397	526111085	/nfs/dbraw/zinc/11/10/85/526111085.db2.gz	CFUUGXWTCIDVAA-IFRROFPPSA-N	-2	0	476.132	4.491	50	30		JIEARL
[O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccn1	ZINC000001272217	553939345	/nfs/dbraw/zinc/93/93/45/553939345.db2.gz	PZEXTXZCSNSBGZ-CNHKJKLMSA-N	-2	0	455.135	4.115	50	30		JIEARL
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-]	ZINC000095537790	569726130	/nfs/dbraw/zinc/72/61/30/569726130.db2.gz	YPCSMEGZIYWAAZ-UHFFFAOYSA-N	-2	0	490.090	4.238	50	30		JIEARL
O=C([O-])c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1O	ZINC000008989891	554851337	/nfs/dbraw/zinc/85/13/37/554851337.db2.gz	DZAMGVNTMOHVPF-SLMZUGIISA-N	-2	0	483.509	4.433	50	30		JIEARL
O=C([O-])CCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	ZINC000102500290	130154575	/nfs/dbraw/zinc/15/45/75/130154575.db2.gz	JBXGIYDLYSKNRL-SELCWUDQSA-N	-2	0	478.726	4.389	50	30		JIEARL
CCCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-]	ZINC000098002549	569749309	/nfs/dbraw/zinc/74/93/09/569749309.db2.gz	YFEGUQOKOKPXEC-RXMQYKEDSA-N	-2	0	477.217	4.485	50	30		JIEARL
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])c([N+](=O)[O-])c2)c1	ZINC000101410616	569796947	/nfs/dbraw/zinc/79/69/47/569796947.db2.gz	WTRFPJAZNHBUOF-OIEABDAFSA-N	-2	0	451.351	4.324	50	30		JIEARL
COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000020744692	522966310	/nfs/dbraw/zinc/96/63/10/522966310.db2.gz	BGXFHCGYBMBBPC-MPBGBICISA-N	-2	0	468.897	4.425	50	30		JIEARL
O=C([N-]C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]C1CCCCC1	ZINC000095537786	569726165	/nfs/dbraw/zinc/72/61/65/569726165.db2.gz	HWIUBIQTSLYEJB-UHFFFAOYSA-N	-2	0	452.386	4.425	50	30		JIEARL
CCCCCCCCCCCCNC(=O)CSC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100730489	569768132	/nfs/dbraw/zinc/76/81/32/569768132.db2.gz	XQHZGWNIQWQHHS-UHFFFAOYSA-N	-2	0	462.678	4.293	50	30		JIEARL
COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)S2)cc1	ZINC000018142812	523466825	/nfs/dbraw/zinc/46/68/25/523466825.db2.gz	YHUHSYROYPDOCD-ODLFYWEKSA-N	-2	0	464.455	4.243	50	30		JIEARL
O=C([O-])CCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000102500297	130154558	/nfs/dbraw/zinc/15/45/58/130154558.db2.gz	JBXGIYDLYSKNRL-GHNGSUTGSA-N	-2	0	478.726	4.389	50	30		JIEARL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000033149463	519123726	/nfs/dbraw/zinc/12/37/26/519123726.db2.gz	USCAZKBPMRKHHR-XDHOZWIPSA-N	-2	0	480.542	4.121	50	30		JIEARL
O=C([N-]CCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000097945205	569746812	/nfs/dbraw/zinc/74/68/12/569746812.db2.gz	HSZXWSFEBIXCLM-UHFFFAOYSA-N	-2	0	494.223	4.055	50	30		JIEARL
COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000020744691	522931551	/nfs/dbraw/zinc/93/15/51/522931551.db2.gz	BGXFHCGYBMBBPC-ODXCJYRJSA-N	-2	0	468.897	4.425	50	30		JIEARL
O=C([N-]CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl	ZINC000097945003	569746825	/nfs/dbraw/zinc/74/68/25/569746825.db2.gz	WSHKLAYTBSYQIA-UHFFFAOYSA-N	-2	0	485.052	4.264	50	30		JIEARL
Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000002156561	554072573	/nfs/dbraw/zinc/07/25/73/554072573.db2.gz	ZLHPOOFSCIDCMV-NDENLUEZSA-N	-2	0	461.499	4.382	50	30		JIEARL
C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000033398552	519003290	/nfs/dbraw/zinc/00/32/90/519003290.db2.gz	FCJLCQJQBQEOFN-DHDCSXOGSA-N	-2	0	456.838	4.118	50	30		JIEARL
COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1[O-]	ZINC000020744690	522964627	/nfs/dbraw/zinc/96/46/27/522964627.db2.gz	BGXFHCGYBMBBPC-FKIZINRSSA-N	-2	0	468.897	4.425	50	30		JIEARL