smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)n1	ZINC000012446222	524592283	/nfs/dbraw/zinc/59/22/83/524592283.db2.gz	ZVZHEPKQSCAJQF-ZVHZXABRSA-N	-2	3	432.505	4.504	50	30		IJEAHL
CCOc1cc(Br)cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c1[O-]	ZINC000015015936	556485100	/nfs/dbraw/zinc/48/51/00/556485100.db2.gz	ORKBJZKPNYDWNG-KEBDBYFISA-N	-2	3	433.331	4.665	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102495005	557335593	/nfs/dbraw/zinc/33/55/93/557335593.db2.gz	FUDKYUROYRNCIQ-MRJHHRETSA-N	-2	3	447.874	4.973	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccccc2F)c1	ZINC000102878332	557407075	/nfs/dbraw/zinc/40/70/75/557407075.db2.gz	ZHRNKKDBIKBEBO-SJNBJEQYSA-N	-2	3	443.430	4.706	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000102548807	557348933	/nfs/dbraw/zinc/34/89/33/557348933.db2.gz	VMVHMJCPOWVXHA-HOGKFDNTSA-N	-2	3	427.456	4.628	50	30		IJEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000102548807	557348934	/nfs/dbraw/zinc/34/89/34/557348934.db2.gz	VMVHMJCPOWVXHA-HOGKFDNTSA-N	-2	3	427.456	4.628	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1	ZINC000009020014	556241255	/nfs/dbraw/zinc/24/12/55/556241255.db2.gz	SITNLGIFDYYOHQ-FQEVSTJZSA-N	-2	3	433.847	4.821	50	30		IJEAHL
[O-]c1c(Br)cc(C=NN=c2[nH]c3ccccc3s2)c([O-])c1Br	ZINC000012360446	526322609	/nfs/dbraw/zinc/32/26/09/526322609.db2.gz	FJOXPIUAYXYVCO-UBKPWBPPSA-N	-2	3	443.120	4.679	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)c1	ZINC000102871431	526391253	/nfs/dbraw/zinc/39/12/53/526391253.db2.gz	QSQYGJQYAYILDM-MDLVTALHSA-N	-2	3	443.430	4.706	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2cccc(F)c2)c1	ZINC000102876437	557395879	/nfs/dbraw/zinc/39/58/79/557395879.db2.gz	VUAKDQORFMJGKF-JNSWZRPYSA-N	-2	3	443.430	4.706	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2F)cc1	ZINC000009086070	569500630	/nfs/dbraw/zinc/50/06/30/569500630.db2.gz	DVJKDWLCVKAOIF-NRFANRHFSA-N	-2	3	431.419	4.615	50	30		IJEAHL
CC(=Nc1cc(C)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000018127482	518472057	/nfs/dbraw/zinc/47/20/57/518472057.db2.gz	STRRJRLVUXOZIA-BHGWPJFGSA-N	-2	3	432.427	4.949	50	30		IJEAHL
CC(=Nc1cc(C)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000002738878	555807092	/nfs/dbraw/zinc/80/70/92/555807092.db2.gz	JDYBYIQHSNNLSZ-PZLKWIMZSA-N	-2	3	432.427	4.984	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102495015	557335606	/nfs/dbraw/zinc/33/56/06/557335606.db2.gz	FUDKYUROYRNCIQ-JBCNATCCSA-N	-2	3	447.874	4.973	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccccc2F)c1	ZINC000013617264	526391405	/nfs/dbraw/zinc/39/14/05/526391405.db2.gz	BJLLZWPJIUJHLI-ZVQQDINOSA-N	-2	3	443.430	4.706	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2cccc(F)c2)c1	ZINC000102876441	557395818	/nfs/dbraw/zinc/39/58/18/557395818.db2.gz	VUAKDQORFMJGKF-DZICCTRASA-N	-2	3	443.430	4.706	50	30		IJEAHL
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)s1	ZINC000001504231	568834131	/nfs/dbraw/zinc/83/41/31/568834131.db2.gz	WWTRZVXDNLSFQH-LPYMAVHISA-N	-2	3	438.534	4.511	50	30		IJEAHL
COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(Cl)c2)cc(Br)c1[O-]	ZINC000001478815	569180533	/nfs/dbraw/zinc/18/05/33/569180533.db2.gz	RBKQCQCTUFTYFR-UFWORHAWSA-N	-2	3	439.722	4.620	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2F)cc1	ZINC000009086069	569500637	/nfs/dbraw/zinc/50/06/37/569500637.db2.gz	DVJKDWLCVKAOIF-OAQYLSRUSA-N	-2	3	431.419	4.615	50	30		IJEAHL
COc1cc(-c2nc3ccccn3c2N=Cc2cc([N+](=O)[O-])c([O-])cc2Cl)ccc1[O-]	ZINC000252620266	569199324	/nfs/dbraw/zinc/19/93/24/569199324.db2.gz	MANIAMLXQYJHCF-UHFFFAOYSA-N	-2	3	438.827	4.733	50	30		IJEAHL
O=C([O-])c1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)ccc1O	ZINC000008694879	569470125	/nfs/dbraw/zinc/47/01/25/569470125.db2.gz	HOQPKLGHFSBHQC-FQEVSTJZSA-N	-2	3	449.846	4.527	50	30		IJEAHL
O=C([O-])c1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)ccc1O	ZINC000008694878	569470113	/nfs/dbraw/zinc/47/01/13/569470113.db2.gz	HOQPKLGHFSBHQC-HXUWFJFHSA-N	-2	3	449.846	4.527	50	30		IJEAHL
O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000020130747	556987824	/nfs/dbraw/zinc/98/78/24/556987824.db2.gz	OLGMQVCKFGLRFD-HXUWFJFHSA-N	-2	3	433.847	4.821	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1	ZINC000102501850	557338427	/nfs/dbraw/zinc/33/84/27/557338427.db2.gz	JOXUUAMGHIRBOM-NHFXJNLRSA-N	-2	3	433.847	4.665	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccccc2F)c1	ZINC000102878334	557407108	/nfs/dbraw/zinc/40/71/08/557407108.db2.gz	ZHRNKKDBIKBEBO-XRNAITRYSA-N	-2	3	443.430	4.706	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000020129877	569335276	/nfs/dbraw/zinc/33/52/76/569335276.db2.gz	GAZIEVDIGMRSEF-JOCHJYFZSA-N	-2	3	427.456	4.785	50	30		IJEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000020129877	569335279	/nfs/dbraw/zinc/33/52/79/569335279.db2.gz	GAZIEVDIGMRSEF-JOCHJYFZSA-N	-2	3	427.456	4.785	50	30		IJEAHL
CCOc1cc(Br)c(Br)c(/C=N/c2cccc(C(=O)[O-])c2)c1[O-]	ZINC000013954862	520649474	/nfs/dbraw/zinc/64/94/74/520649474.db2.gz	FNGOCVFIYDFOKK-UFWORHAWSA-N	-2	3	443.091	4.765	50	30		IJEAHL
CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)c([O-])c1	ZINC000005643984	556061302	/nfs/dbraw/zinc/06/13/02/556061302.db2.gz	IDZPMJABGRVPPE-OEAKJJBVSA-N	-2	3	425.558	4.829	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2cccc(F)c2)c1	ZINC000015769241	556549935	/nfs/dbraw/zinc/54/99/35/556549935.db2.gz	FNJIMCGDEZLMLF-OTOIZHKDSA-N	-2	3	443.430	4.706	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2cccc(F)c2)c1	ZINC000016944702	556649566	/nfs/dbraw/zinc/64/95/66/556649566.db2.gz	FNJIMCGDEZLMLF-MDRMPYQZSA-N	-2	3	443.430	4.706	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(C)cc2)cc1	ZINC000009358130	569525621	/nfs/dbraw/zinc/52/56/21/569525621.db2.gz	VMVHMJCPOWVXHA-MOBKVPTQSA-N	-2	3	427.456	4.628	50	30		IJEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(C)cc2)cc1	ZINC000009358130	569525622	/nfs/dbraw/zinc/52/56/22/569525622.db2.gz	VMVHMJCPOWVXHA-MOBKVPTQSA-N	-2	3	427.456	4.628	50	30		IJEAHL
O=S(=O)([N-]c1ccc(F)cc1)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000012374605	527247987	/nfs/dbraw/zinc/24/79/87/527247987.db2.gz	HCFTXMIJZPFTRL-WSDLNYQXSA-N	-2	3	449.301	4.845	50	30		IJEAHL
O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000020130743	556987812	/nfs/dbraw/zinc/98/78/12/556987812.db2.gz	OLGMQVCKFGLRFD-FQEVSTJZSA-N	-2	3	433.847	4.821	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2cccc(F)c2)cc1	ZINC000009086009	569500648	/nfs/dbraw/zinc/50/06/48/569500648.db2.gz	XZHMILWBMKHBML-OAQYLSRUSA-N	-2	3	431.419	4.615	50	30		IJEAHL
Cc1cc(C)nc(N=C2[N-]C(=O)C[C@H](C(=O)[O-])N2c2ccccc2Sc2ccccc2)n1	ZINC000001312124	568779459	/nfs/dbraw/zinc/77/94/59/568779459.db2.gz	GBHOMURKHSDNNW-GOSISDBHSA-N	-2	3	447.520	4.552	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1	ZINC000009020013	556241365	/nfs/dbraw/zinc/24/13/65/556241365.db2.gz	SITNLGIFDYYOHQ-HXUWFJFHSA-N	-2	3	433.847	4.821	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2cccc(F)c2)c1	ZINC000020029574	569332444	/nfs/dbraw/zinc/33/24/44/569332444.db2.gz	FNJIMCGDEZLMLF-FRHQNKJESA-N	-2	3	443.430	4.706	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(C)cc2)cc1	ZINC000020129875	569335351	/nfs/dbraw/zinc/33/53/51/569335351.db2.gz	GAZIEVDIGMRSEF-QFIPXVFZSA-N	-2	3	427.456	4.785	50	30		IJEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(C)cc2)cc1	ZINC000020129875	569335352	/nfs/dbraw/zinc/33/53/52/569335352.db2.gz	GAZIEVDIGMRSEF-QFIPXVFZSA-N	-2	3	427.456	4.785	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009110420	569502204	/nfs/dbraw/zinc/50/22/04/569502204.db2.gz	CHYGGQOOZKMRHY-NRFANRHFSA-N	-2	3	431.419	4.615	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1	ZINC000102501857	557338451	/nfs/dbraw/zinc/33/84/51/557338451.db2.gz	JOXUUAMGHIRBOM-YDJIHCHBSA-N	-2	3	433.847	4.665	50	30		IJEAHL
CCc1ccc(-n2c([O-])c(C=Nc3ccc(Br)cc3C)c(=O)[n-]c2=S)cc1	ZINC000101600456	557291288	/nfs/dbraw/zinc/29/12/88/557291288.db2.gz	YLTUDVWRGDFYLN-SSDVNMTOSA-N	-2	3	444.354	4.985	50	30		IJEAHL
CC(=Nc1cc(C)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000009972304	556319841	/nfs/dbraw/zinc/31/98/41/556319841.db2.gz	JDYBYIQHSNNLSZ-JKHIYUEESA-N	-2	3	432.427	4.984	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)c1	ZINC000009192243	569510764	/nfs/dbraw/zinc/51/07/64/569510764.db2.gz	MAVKOCWDHSUHCJ-VTJDKEBTSA-N	-2	3	443.430	4.706	50	30		IJEAHL
CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)c([O-])c1	ZINC000009087714	520884339	/nfs/dbraw/zinc/88/43/39/520884339.db2.gz	VBOKHRNWGXAGRE-CIAFOILYSA-N	-2	3	446.374	4.804	50	30		IJEAHL
CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])c1	ZINC000002381248	555774334	/nfs/dbraw/zinc/77/43/34/555774334.db2.gz	OGLFXQNZEQCOMI-KEBDBYFISA-N	-2	3	433.331	4.745	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)c1	ZINC000102871427	557395869	/nfs/dbraw/zinc/39/58/69/557395869.db2.gz	QSQYGJQYAYILDM-NDNCKPOYSA-N	-2	3	443.430	4.706	50	30		IJEAHL
COc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])c([O-])cc2Cl)ccc1[O-]	ZINC000000705287	557139579	/nfs/dbraw/zinc/13/95/79/557139579.db2.gz	MANIAMLXQYJHCF-FOKLQQMPSA-N	-2	3	438.827	4.733	50	30		IJEAHL
Cc1cc(C)c([N-]S(=O)(=O)c2ccc(N=Cc3cc([N+](=O)[O-])ccc3[O-])cc2)c(C)c1	ZINC000252461142	569184562	/nfs/dbraw/zinc/18/45/62/569184562.db2.gz	KYTAZDXEQMFZQN-UHFFFAOYSA-N	-2	3	439.493	4.777	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2cccc(F)c2)c1	ZINC000020029575	569332459	/nfs/dbraw/zinc/33/24/59/569332459.db2.gz	FNJIMCGDEZLMLF-WHIOSMTNSA-N	-2	3	443.430	4.706	50	30		IJEAHL
CCc1ccc(-n2c([O-])c(C=Nc3ccc(Br)cc3)c(=O)[n-]c2=S)cc1	ZINC000101579731	557291592	/nfs/dbraw/zinc/29/15/92/557291592.db2.gz	AIEJLFKUCHOZPM-SRZZPIQSSA-N	-2	3	430.327	4.676	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009110421	569502228	/nfs/dbraw/zinc/50/22/28/569502228.db2.gz	CHYGGQOOZKMRHY-OAQYLSRUSA-N	-2	3	431.419	4.615	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccccc2F)c1	ZINC000013617265	526390452	/nfs/dbraw/zinc/39/04/52/526390452.db2.gz	BJLLZWPJIUJHLI-YAOQVBECSA-N	-2	3	443.430	4.706	50	30		IJEAHL
O=C([N-]C([N-]c1ccccc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F	ZINC000100228708	557373100	/nfs/dbraw/zinc/37/31/00/557373100.db2.gz	XNPXYGYEMHORGP-UHFFFAOYSA-N	-2	3	436.196	4.776	50	30		IJEAHL
Cc1cc(C)c([N-]S(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2)c(C)c1	ZINC000002134593	555746882	/nfs/dbraw/zinc/74/68/82/555746882.db2.gz	KYTAZDXEQMFZQN-YDZHTSKRSA-N	-2	3	439.493	4.777	50	30		IJEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)c1	ZINC000009192244	569510772	/nfs/dbraw/zinc/51/07/72/569510772.db2.gz	MAVKOCWDHSUHCJ-PZVJUEDKSA-N	-2	3	443.430	4.706	50	30		IJEAHL
CCc1ccc(-n2c([O-])c(C=Nc3cccc(Br)c3)c(=O)[n-]c2=S)cc1	ZINC000101596757	557291369	/nfs/dbraw/zinc/29/13/69/557291369.db2.gz	XRTPDYONAZYECT-SRZZPIQSSA-N	-2	3	430.327	4.676	50	30		IJEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2cccc(F)c2)cc1	ZINC000009086010	569500602	/nfs/dbraw/zinc/50/06/02/569500602.db2.gz	XZHMILWBMKHBML-NRFANRHFSA-N	-2	3	431.419	4.615	50	30		IJEAHL