smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=C/C(=O)[O-])C(=O)Nc1cccc2c(NC(=O)/C(C)=C\C(=O)[O-])cccc12	ZINC000008649748	204282106	/nfs/dbraw/zinc/28/21/06/204282106.db2.gz	HNFHTVOEORASEX-HWAYABPNSA-N	-2	0	382.372	2.779	40	0		GFABRL
Cc1ccc(S(=O)(=O)[N-]c2cn(C)nc2C(F)(F)F)c(C)c1C(=O)[O-]	ZINC000463433402	564881538	/nfs/dbraw/zinc/88/15/38/564881538.db2.gz	XCBMUFFZNYPIPK-UHFFFAOYSA-N	-2	0	377.344	2.555	40	0		GFABRL
CCO[C@H](C)[C@@H](Nc1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000001602393	570265580	/nfs/dbraw/zinc/26/55/80/570265580.db2.gz	HKPVSEKLTUCQTK-SJKOYZFVSA-N	-2	0	386.404	2.927	40	0		GFABRL
O=C([O-])c1cc(=O)[nH]c2ccc(Oc3ccc4[nH]c(=O)cc(C(=O)[O-])c4c3)cc21	ZINC000016431362	570924449	/nfs/dbraw/zinc/92/44/49/570924449.db2.gz	HINZKEWYDBCSQI-UHFFFAOYSA-N	-2	0	392.323	2.971	40	0		GFABRL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2)nc1)c1ccccc1	ZINC000006013587	204161962	/nfs/dbraw/zinc/16/19/62/204161962.db2.gz	MDOKOPFDPDTUBU-UHFFFAOYSA-N	-2	0	389.458	2.683	40	0		GFABRL
CC(=O)O[C@@]12c3ccccc3-c3ccccc3[C@H]1[C@H](C(=O)[O-])[C@]2(Cl)C(=O)[O-]	ZINC000005664680	204144616	/nfs/dbraw/zinc/14/46/16/204144616.db2.gz	CBODUWBNIBXAQZ-JSJNYSNDSA-N	-2	0	386.787	2.986	40	0		GFABRL
Cc1cc2c(cc1OCC(=O)[O-])occ(-c1ccc(OCC(=O)[O-])cc1)c2=O	ZINC000263583638	206185173	/nfs/dbraw/zinc/18/51/73/206185173.db2.gz	PCFOAPPWNGTSEJ-UHFFFAOYSA-N	-2	0	384.340	2.695	40	0		GFABRL
O=C([O-])c1cc(OCC(=O)Nc2ccc(Br)cc2)cc(C(=O)[O-])c1	ZINC000217727118	553053280	/nfs/dbraw/zinc/05/32/80/553053280.db2.gz	LTHPYBRSMKFIIS-UHFFFAOYSA-N	-2	0	394.177	2.863	40	0		GFABRL
COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000226354060	533351112	/nfs/dbraw/zinc/35/11/12/533351112.db2.gz	OGSYDXZRCALDSY-UHFFFAOYSA-N	-2	0	386.223	2.957	40	0		GFABRL
Nc1ccc(/C=C/c2ccc(Cl)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000059393680	654825762	/nfs/dbraw/zinc/82/57/62/654825762.db2.gz	HQAXAXDMDWIERX-OWOJBTEDSA-N	-2	0	389.838	2.586	40	0		GFABRL
CC(C)(c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1	ZINC000095871153	222361093	/nfs/dbraw/zinc/36/10/93/222361093.db2.gz	LAUIXFSZFKWUCT-UHFFFAOYSA-N	-4	0	388.249	2.956	40	0		GFABRL
O=C([O-])CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(C(F)(F)F)n1	ZINC000329045032	206243309	/nfs/dbraw/zinc/24/33/09/206243309.db2.gz	TUDQDOFBIJRSCQ-UHFFFAOYSA-N	-2	0	397.140	2.592	40	0		GFABRL
CC(=O)O[C@]12c3ccccc3-c3ccccc3[C@H]1[C@H](C(=O)[O-])[C@]2(Cl)C(=O)[O-]	ZINC000005712199	206626055	/nfs/dbraw/zinc/62/60/55/206626055.db2.gz	CBODUWBNIBXAQZ-ACZWYYKOSA-N	-2	0	386.787	2.986	40	0		GFABRL
CCO[C@@H](C)[C@@H](Nc1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000001602392	206387585	/nfs/dbraw/zinc/38/75/85/206387585.db2.gz	HKPVSEKLTUCQTK-YVEFUNNKSA-N	-2	0	386.404	2.927	40	0		GFABRL
O=C([O-])[C@H](c1ccccc1)C1(O)CCC(O)([C@H](C(=O)[O-])c2ccccc2)CC1	ZINC000001734039	206389830	/nfs/dbraw/zinc/38/98/30/206389830.db2.gz	WUSODLUXVMKGLC-HTAFUYNTSA-N	-2	0	384.428	2.759	40	0		GFABRL
C/C(=C\C(=O)[O-])C(=O)Nc1cccc2c(NC(=O)/C(C)=C/C(=O)[O-])cccc12	ZINC000008649750	206759071	/nfs/dbraw/zinc/75/90/71/206759071.db2.gz	HNFHTVOEORASEX-WGDLNXRISA-N	-2	0	382.372	2.779	40	0		GFABRL
Cc1cc(OCC(=O)[O-])c2c(c1)occ(-c1ccc(OCC(=O)[O-])cc1)c2=O	ZINC000263583757	209082451	/nfs/dbraw/zinc/08/24/51/209082451.db2.gz	YVOHOEKMKDSMBW-UHFFFAOYSA-N	-2	0	384.340	2.695	40	0		GFABRL
COc1ccc(NC(=O)COc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1Cl	ZINC000217728624	570320597	/nfs/dbraw/zinc/32/05/97/570320597.db2.gz	MDRSXTHGXFLGDH-UHFFFAOYSA-N	-2	0	379.752	2.763	40	0		GFABRL
CCn1ncc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2C)c1C(F)(F)F	ZINC000410406566	563589957	/nfs/dbraw/zinc/58/99/57/563589957.db2.gz	LPTYYZCMOLCBJL-UHFFFAOYSA-N	-2	0	377.344	2.729	40	0		GFABRL
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O	ZINC000016899561	210199243	/nfs/dbraw/zinc/19/92/43/210199243.db2.gz	YNQCHIRGTWRVKB-OAHLLOKOSA-N	-2	0	385.397	2.816	40	0		GFABRL
Cc1ccc(-c2coc3cc(OCC(=O)[O-])cc(OCC(=O)[O-])c3c2=O)cc1	ZINC000263583515	570794351	/nfs/dbraw/zinc/79/43/51/570794351.db2.gz	FZVNNPPELWYWJY-UHFFFAOYSA-N	-2	0	384.340	2.695	40	0		GFABRL
Cc1nc([N-]S(=O)(=O)c2ccc(Br)cc2)sc1C(=O)[O-]	ZINC000020156600	531579744	/nfs/dbraw/zinc/57/97/44/531579744.db2.gz	VJWXLGXRRBWTBU-UHFFFAOYSA-N	-2	0	377.241	2.713	40	0		GFABRL
COc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c(C(C)=O)cc1OC	ZINC000223370979	570462294	/nfs/dbraw/zinc/46/22/94/570462294.db2.gz	XVBVJESVCBUYAR-UHFFFAOYSA-N	-2	0	397.380	2.545	40	0		GFABRL
O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2[O-])C1=O	ZINC000409143857	231171262	/nfs/dbraw/zinc/17/12/62/231171262.db2.gz	NSPUQCCBGCTJIH-KRXBUXKQSA-N	-2	0	392.614	2.929	40	0		GFABRL
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)c(C)s1	ZINC000057762995	222036299	/nfs/dbraw/zinc/03/62/99/222036299.db2.gz	KUMQWLJNKSEBOF-UHFFFAOYSA-N	-2	0	382.463	2.614	40	0		GFABRL
CCn1ncc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)c1C(F)(F)F	ZINC000507986619	564250136	/nfs/dbraw/zinc/25/01/36/564250136.db2.gz	UVJVCZKRANXABM-UHFFFAOYSA-N	-2	0	377.344	2.729	40	0		GFABRL
C/C(=C\C(=O)[O-])C(=O)Nc1cccc2c(NC(=O)/C(C)=C\C(=O)[O-])cccc12	ZINC000001703874	212254190	/nfs/dbraw/zinc/25/41/90/212254190.db2.gz	HNFHTVOEORASEX-DSOJMZEYSA-N	-2	0	382.372	2.779	40	0		GFABRL
CC(=O)O[C@@]12c3ccccc3-c3ccccc3[C@@H]1[C@H](C(=O)[O-])[C@]2(Cl)C(=O)[O-]	ZINC000001630532	570266362	/nfs/dbraw/zinc/26/63/62/570266362.db2.gz	CBODUWBNIBXAQZ-YKCBXCCJSA-N	-2	0	386.787	2.986	40	0		GFABRL
O=S(=O)([O-])c1cccc(Nc2ccc3cc(S(=O)(=O)[O-])cc(O)c3c2)c1	ZINC000005161796	204116914	/nfs/dbraw/zinc/11/69/14/204116914.db2.gz	LSDXXYNYKPLONE-UHFFFAOYSA-N	-2	0	395.414	2.782	40	0		GFABRL
O=C([O-])C(Cc1c[nH]c2ccccc12)(NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001570969	570264891	/nfs/dbraw/zinc/26/48/91/570264891.db2.gz	NHDATNLTXGUELU-UHFFFAOYSA-N	-2	0	382.372	2.545	40	0		GFABRL
CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000005134436	204113392	/nfs/dbraw/zinc/11/33/92/204113392.db2.gz	RMMGIQAKABQQBL-UHFFFAOYSA-N	-2	0	377.418	2.681	40	0		GFABRL
Cc1c([N-]S(=O)(=O)c2cc(Cl)c(C)c(C(=O)[O-])c2)cnn1[C@@H]1CCOC1	ZINC000451094532	570836185	/nfs/dbraw/zinc/83/61/85/570836185.db2.gz	ICNYEASGUKJKIP-LLVKDONJSA-N	-2	0	399.856	2.614	40	0		GFABRL
Cc1cc(S(=O)(=O)[N-]c2cnc3c(cnn3C(C)C)c2)sc1C(=O)[O-]	ZINC000045946132	654672574	/nfs/dbraw/zinc/67/25/74/654672574.db2.gz	OMCRYHIRWWTUKO-UHFFFAOYSA-N	-2	0	380.451	2.881	40	0		GFABRL
C[C@H](C(=O)[O-])[C@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc21)C(=O)[O-]	ZINC000299817186	206193859	/nfs/dbraw/zinc/19/38/59/206193859.db2.gz	KORXLQCISNSYKQ-LRDDRELGSA-N	-2	0	387.436	2.520	40	0	in-vitro	GFABRL
O=C([O-])C1=C(C(=O)Nc2ccc(NC(=O)C3=C(C(=O)[O-])CCC3)cc2)CCC1	ZINC000001566671	206385267	/nfs/dbraw/zinc/38/52/67/206385267.db2.gz	XPSMPRADNLFZIW-UHFFFAOYSA-N	-2	0	384.388	2.694	40	0		GFABRL
O=C([O-])CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2[O-])C1=O	ZINC000199431105	553052541	/nfs/dbraw/zinc/05/25/41/553052541.db2.gz	HKWURJVIKQAIIA-WAPJZHGLSA-N	-2	0	392.614	2.929	40	0		GFABRL
O=C([O-])[C@@H](c1ccccc1)C1(O)CCC(O)([C@@H](C(=O)[O-])c2ccccc2)CC1	ZINC000001734042	206390183	/nfs/dbraw/zinc/39/01/83/206390183.db2.gz	WUSODLUXVMKGLC-NFAVZRQZSA-N	-2	0	384.428	2.759	40	0		GFABRL
CC(=O)O[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@H](C(=O)[O-])[C@]2(Cl)C(=O)[O-]	ZINC000005712186	570452556	/nfs/dbraw/zinc/45/25/56/570452556.db2.gz	CBODUWBNIBXAQZ-YAJHFMINSA-N	-2	0	386.787	2.986	40	0		GFABRL
COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c2cccnc12	ZINC000223370898	570462266	/nfs/dbraw/zinc/46/22/66/570462266.db2.gz	ZMQJKEKPMCBDEG-UHFFFAOYSA-N	-2	0	376.365	2.882	40	0		GFABRL
O=C([O-])c1cc(=O)[nH]c2ccc(Cc3ccc4[nH]c(=O)cc(C(=O)[O-])c4c3)cc21	ZINC000016431143	210190722	/nfs/dbraw/zinc/19/07/22/210190722.db2.gz	GUSNVXFVIGUUGK-UHFFFAOYSA-N	-2	0	390.351	2.769	40	0		GFABRL
Cc1cc(S(=O)(=O)[N-]c2nc(-c3ccccn3)n[nH]2)c([S-])cc1Cl	ZINC000031862153	210569259	/nfs/dbraw/zinc/56/92/59/210569259.db2.gz	WXPHALLOHYTUIX-UHFFFAOYSA-N	-2	0	381.870	2.918	40	0		GFABRL
Cc1c([N-]S(=O)(=O)c2cc(Cl)c(C)c(C(=O)[O-])c2)cnn1[C@H]1CCOC1	ZINC000451094535	570836416	/nfs/dbraw/zinc/83/64/16/570836416.db2.gz	ICNYEASGUKJKIP-NSHDSACASA-N	-2	0	399.856	2.614	40	0		GFABRL
Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@H](Sc2ccccc2C(=O)[O-])C1=O	ZINC000101273958	211396622	/nfs/dbraw/zinc/39/66/22/211396622.db2.gz	YNQCHIRGTWRVKB-HNNXBMFYSA-N	-2	0	385.397	2.816	40	0		GFABRL
Cn1c2ccccc2c([O-])c(Sc2c([O-])c3ccccc3n(C)c2=O)c1=O	ZINC000006816934	570495426	/nfs/dbraw/zinc/49/54/26/570495426.db2.gz	MVXHNVBQCLRGAF-UHFFFAOYSA-N	-2	0	380.425	2.953	40	0		GFABRL
CCO[C@@H](C)[C@H](Nc1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000001602390	212249894	/nfs/dbraw/zinc/24/98/94/212249894.db2.gz	HKPVSEKLTUCQTK-SJCJKPOMSA-N	-2	0	386.404	2.927	40	0		GFABRL
O=C([O-])[C@H](c1ccccc1)C1(O)CCC(O)([C@@H](C(=O)[O-])c2ccccc2)CC1	ZINC000001734040	212254677	/nfs/dbraw/zinc/25/46/77/212254677.db2.gz	WUSODLUXVMKGLC-OTXOEQGISA-N	-2	0	384.428	2.759	40	0		GFABRL
COc1cc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c(C(C)=O)cc1OC	ZINC000223372403	570462790	/nfs/dbraw/zinc/46/27/90/570462790.db2.gz	RYRPYEIELDVTTG-UHFFFAOYSA-N	-2	0	397.380	2.545	40	0		GFABRL
Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C(=O)N(C)C)ccc1C	ZINC000327431066	563457850	/nfs/dbraw/zinc/45/78/50/563457850.db2.gz	OOQXEDZJPPCSRL-UHFFFAOYSA-N	-2	0	382.463	2.566	40	0		GFABRL
CCO[C@H](C)[C@H](Nc1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000001602391	212249919	/nfs/dbraw/zinc/24/99/19/212249919.db2.gz	HKPVSEKLTUCQTK-PXAZEXFGSA-N	-2	0	386.404	2.927	40	0		GFABRL
CCc1nnc(C2=C([O-])C(=Cc3cccc(OCC(=O)[O-])c3)SC2=N)s1	ZINC000135950307	570493875	/nfs/dbraw/zinc/49/38/75/570493875.db2.gz	AAPJBVAZQTZMMQ-LXPVWXOKSA-N	-2	0	389.458	2.982	40	0		GFABRL