smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1nc(/C=C\c2cccc(C(=O)[O-])c2Cl)ncc1C(=O)[O-]	ZINC000526051796	1031571864	/nfs/dbraw/zinc/57/18/64/1031571864.db2.gz	VAMXNHMAAHTSPX-SREVYHEPSA-N	-2	0	346.770	3.820	50	0		EHAARL
O=C([O-])c1ccc(/C=C/c2cc(C(=O)[O-])c3ccc(F)cc3n2)cc1	ZINC000031855845	202211231	/nfs/dbraw/zinc/21/12/31/202211231.db2.gz	UGFJRNHBGHQVRU-XVNBXDOJSA-N	-2	0	337.306	3.941	50	0		EHAARL
C[C@H](Oc1ccc2oc(-c3ccccc3)c(C(=O)[O-])c2c1)C(=O)[O-]	ZINC000000083636	201357948	/nfs/dbraw/zinc/35/79/48/201357948.db2.gz	RBZWDICAXJFHSY-JTQLQIEISA-N	-2	0	326.304	3.650	50	0	biogenic	EHAARL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2C(=O)[O-])s1	ZINC000071818197	203117996	/nfs/dbraw/zinc/11/79/96/203117996.db2.gz	JVDSRCVMIXRWBB-UHFFFAOYSA-N	-2	0	339.438	3.679	50	0		EHAARL
CC(C)(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)cc1	ZINC000015243259	564024066	/nfs/dbraw/zinc/02/40/66/564024066.db2.gz	PYRRECKUMNIPQB-UHFFFAOYSA-N	-2	0	339.438	3.545	50	0		EHAARL
CCCCc1c(C)nc2ccc(C(=O)[O-])cc2c1SCC(=O)[O-]	ZINC000001815066	564088703	/nfs/dbraw/zinc/08/87/03/564088703.db2.gz	QAGOGDAOTLGBJP-UHFFFAOYSA-N	-2	0	333.409	3.761	50	0		EHAARL
O=C([O-])C[C@H](c1ccc(Cl)cc1)c1c(=O)oc2ccccc2c1[O-]	ZINC000039396424	213236425	/nfs/dbraw/zinc/23/64/25/213236425.db2.gz	RLWZXVOMSLCUKE-CYBMUJFWSA-N	-2	0	344.750	3.759	50	0		EHAARL
O=C([O-])c1c2ccccc2ncc1-c1cnc2ccccc2c1C(=O)[O-]	ZINC000003079892	201556167	/nfs/dbraw/zinc/55/61/67/201556167.db2.gz	SYBBICYHRURUBT-UHFFFAOYSA-N	-2	0	344.326	3.846	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)sc1C(=O)[O-]	ZINC000037225798	564108837	/nfs/dbraw/zinc/10/88/37/564108837.db2.gz	ZJSABZLRXDZXHI-UHFFFAOYSA-N	-2	0	345.829	3.517	50	0		EHAARL
O=C([O-])[C@H](C(=O)Nc1cc(Cl)c([O-])c(Cl)c1)C1CCCC1	ZINC000663040028	939850775	/nfs/dbraw/zinc/85/07/75/939850775.db2.gz	MWIHXCVRLPIVCL-NSHDSACASA-N	-2	0	332.183	3.529	50	0		EHAARL
O=C([O-])CCC1CCN(Cc2c(Cl)ccc([O-])c2Cl)CC1	ZINC000097698843	219049476	/nfs/dbraw/zinc/04/94/76/219049476.db2.gz	IAXVOGKFIKQYHV-UHFFFAOYSA-N	-2	0	332.227	3.776	50	0		EHAARL
O=C([O-])c1cc(Oc2c(F)c(F)c(F)c(F)c2F)cc(C(=O)[O-])c1	ZINC000003135483	563918841	/nfs/dbraw/zinc/91/88/41/563918841.db2.gz	NQEBOPPJXPOQPN-UHFFFAOYSA-N	-2	0	348.179	3.571	50	0		EHAARL
O=C([O-])c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[n-]c2c1	ZINC000000314190	564116684	/nfs/dbraw/zinc/11/66/84/564116684.db2.gz	APONMDZECNHUSE-UHFFFAOYSA-N	-2	0	330.409	3.648	50	0		EHAARL
CC(C)(C)c1ccc(C(=O)[O-])c(C(=O)c2ccc(C(=O)[O-])cc2)c1	ZINC000004428187	201600955	/nfs/dbraw/zinc/60/09/55/201600955.db2.gz	GCUANIUMINABNX-UHFFFAOYSA-N	-2	0	326.348	3.612	50	0		EHAARL
O=C([O-])c1cccc(-n2c(-c3ccc4ccccc4n3)n[n-]c2=S)c1	ZINC000005927648	564057030	/nfs/dbraw/zinc/05/70/30/564057030.db2.gz	ORYNPGPZJOPFHH-UHFFFAOYSA-N	-2	0	348.387	3.843	50	0		EHAARL
Nc1cc(C(=O)[O-])c(Oc2ccc(Cl)cc2Cl)cc1C(=O)[O-]	ZINC000000254823	209505990	/nfs/dbraw/zinc/50/59/90/209505990.db2.gz	ZWPRBBDVCWESEY-UHFFFAOYSA-N	-2	0	342.134	3.764	50	0		EHAARL
Cc1oc2ccc(O[C@@H](C(=O)[O-])c3ccccc3)cc2c1C(=O)[O-]	ZINC000000308062	258003060	/nfs/dbraw/zinc/00/30/60/258003060.db2.gz	CNBJJORMHDLOTG-MRXNPFEDSA-N	-2	0	326.304	3.644	50	0	biogenic	EHAARL
O=C([O-])c1ccc(/C=C2\CC/C(=C/c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000096766274	1043923640	/nfs/dbraw/zinc/92/36/40/1043923640.db2.gz	LDWXFKVWGHCKSZ-MJZABRMRSA-N	-2	0	348.354	3.913	50	0		EHAARL
O=C([O-])c1ccc(-n2c(-c3ccc4ccccc4n3)n[n-]c2=S)cc1	ZINC000005927642	564057040	/nfs/dbraw/zinc/05/70/40/564057040.db2.gz	RJZZLLKTHVGADC-UHFFFAOYSA-N	-2	0	348.387	3.843	50	0		EHAARL
O=C([O-])CSc1ccc(Cc2ccc(SCC(=O)[O-])cc2)cc1	ZINC000003681387	210074060	/nfs/dbraw/zinc/07/40/60/210074060.db2.gz	ZAQPFFUYXYQCFR-UHFFFAOYSA-N	-2	0	348.445	3.631	50	0		EHAARL
O=C([O-])CCSc1sc(=S)sc1SCCC(=O)[O-]	ZINC000003108688	564155227	/nfs/dbraw/zinc/15/52/27/564155227.db2.gz	DTSMMAWIQUPVJR-UHFFFAOYSA-N	-2	0	342.510	3.673	50	0		EHAARL
O=C([O-])COc1ccc(/C=C\c2cc(C(=O)[O-])c3ccccc3n2)cc1	ZINC000098053794	219074708	/nfs/dbraw/zinc/07/47/08/219074708.db2.gz	KXOVDARGYSENGS-YVMONPNESA-N	-2	0	349.342	3.567	50	0		EHAARL
O=C(Nc1ccccc1)c1cc2ccccc2cc1OP(=O)([O-])[O-]	ZINC000002168228	563425161	/nfs/dbraw/zinc/42/51/61/563425161.db2.gz	KVIYXIWBXOQZDN-UHFFFAOYSA-N	-2	0	343.275	3.564	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2C)sc1C(=O)[O-]	ZINC000032926331	563834909	/nfs/dbraw/zinc/83/49/09/563834909.db2.gz	BTUSPCFFKTZEQQ-UHFFFAOYSA-N	-2	0	345.829	3.517	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)sc1C(=O)[O-]	ZINC000037225795	213136546	/nfs/dbraw/zinc/13/65/46/213136546.db2.gz	YEDIIGSZOXTJLQ-UHFFFAOYSA-N	-2	0	345.829	3.517	50	0		EHAARL
O=C([O-])c1ccc(C(=O)[O-])c(C(=O)c2cc(Cl)ccc2Cl)c1	ZINC000004834189	210291649	/nfs/dbraw/zinc/29/16/49/210291649.db2.gz	PRPAHYVSZPKHFF-UHFFFAOYSA-N	-2	0	339.130	3.621	50	0		EHAARL
O=C([O-])c1ccc(OCCCCCOc2ccc(C(=O)[O-])cc2)cc1	ZINC000002529752	209864689	/nfs/dbraw/zinc/86/46/89/209864689.db2.gz	ZYCRTOPQKAMKGM-UHFFFAOYSA-N	-2	0	344.363	3.711	50	0		EHAARL
Cc1oc2ccc(O[C@H](C(=O)[O-])c3ccccc3)cc2c1C(=O)[O-]	ZINC000000308060	258003131	/nfs/dbraw/zinc/00/31/31/258003131.db2.gz	CNBJJORMHDLOTG-INIZCTEOSA-N	-2	0	326.304	3.644	50	0	biogenic	EHAARL
Cc1cc(C)c2c(c1)oc(=O)c([C@@H](CC(=O)[O-])c1ccccc1)c2[O-]	ZINC000226758495	242114311	/nfs/dbraw/zinc/11/43/11/242114311.db2.gz	SFMYLIGSICSYOA-AWEZNQCLSA-N	-2	0	338.359	3.722	50	0		EHAARL
CCCCC[C@@H](C(=O)[O-])[C@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002150899	564119554	/nfs/dbraw/zinc/11/95/54/564119554.db2.gz	BCDUKVALYHEPEV-IUODEOHRSA-N	-2	0	335.400	3.631	50	0	biogenic	EHAARL
O=C([O-])c1cc(-c2cc(C(=O)[O-])c3ccccc3n2)nc2ccccc21	ZINC000000057310	209393654	/nfs/dbraw/zinc/39/36/54/209393654.db2.gz	AFYNADDZULBEJA-UHFFFAOYSA-N	-2	0	344.326	3.846	50	0	in-vitro	EHAARL
Cn1cc(/C=C(\C(=O)[O-])C(C(=O)[O-])=C2CCCCC2)c2ccccc21	ZINC000012524596	211397170	/nfs/dbraw/zinc/39/71/70/211397170.db2.gz	VFWPAHUMBGIQIX-WJDWOHSUSA-N	-2	0	339.391	3.992	50	0		EHAARL
CCC[C@@]1(C(=O)[O-])C[C@](CCC)(C(=O)[O-])C[C@](CCC)(C(=O)[O-])C1	ZINC000101035831	219114565	/nfs/dbraw/zinc/11/45/65/219114565.db2.gz	BDWSRDPGOKDJSS-BCDXTJNWSA-N	-3	0	342.432	3.784	50	0		EHAARL
O=C([O-])c1ccccc1SCCSc1ccccc1C(=O)[O-]	ZINC000002675142	564152102	/nfs/dbraw/zinc/15/21/02/564152102.db2.gz	CMYXUFZFWQIKBK-UHFFFAOYSA-N	-2	0	334.418	3.967	50	0		EHAARL
Cn1cc(/C=C(/C(=O)[O-])C(C(=O)[O-])=C2CCCCC2)c2ccccc21	ZINC000002956914	564153767	/nfs/dbraw/zinc/15/37/67/564153767.db2.gz	VFWPAHUMBGIQIX-LFIBNONCSA-N	-2	0	339.391	3.992	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2ccccc2C(C)C)sc1C(=O)[O-]	ZINC000045946640	213768046	/nfs/dbraw/zinc/76/80/46/213768046.db2.gz	FDIFIOGXNZYNJH-UHFFFAOYSA-N	-2	0	339.438	3.679	50	0		EHAARL
CCCc1cc(=O)[nH]c(C(=Cc2ccc(C(=O)[O-])c(F)c2)CC)n1	ZINC000656612950	975665807	/nfs/dbraw/zinc/66/58/07/975665807.db2.gz	CSPSNDLYIBUMKG-XYOKQWHBSA-N	-2	0	330.359	3.510	50	0		EHAARL
O=C([O-])Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)[O-]	ZINC000004670151	210242892	/nfs/dbraw/zinc/24/28/92/210242892.db2.gz	KCMQRLHFZHDOCE-UHFFFAOYSA-N	-2	0	341.750	3.881	50	0		EHAARL
O=C([O-])Cc1sc(-c2ccc(C(=O)[O-])cc2)nc1-c1ccccc1	ZINC000004092899	210118803	/nfs/dbraw/zinc/11/88/03/210118803.db2.gz	IAQPAVNNMOSSAZ-UHFFFAOYSA-N	-2	0	339.372	3.802	50	0		EHAARL
O=C(c1ccccc1)c1ccc2cc(OP(=O)([O-])[O-])ccc2c1	ZINC000002169109	563425208	/nfs/dbraw/zinc/42/52/08/563425208.db2.gz	IMOOIRRVPMIBOL-UHFFFAOYSA-N	-2	0	328.260	3.542	50	0		EHAARL
O=C([O-])CCCc1ccc(Cc2ccc(CCC(=O)[O-])cc2)cc1	ZINC000000409787	209572287	/nfs/dbraw/zinc/57/22/87/209572287.db2.gz	IBSOZFYWSJJARO-UHFFFAOYSA-N	-2	0	326.392	3.702	50	0		EHAARL
C[C@@H](Oc1ccc2oc(-c3ccccc3)c(C(=O)[O-])c2c1)C(=O)[O-]	ZINC000000083639	563974866	/nfs/dbraw/zinc/97/48/66/563974866.db2.gz	RBZWDICAXJFHSY-SNVBAGLBSA-N	-2	0	326.304	3.650	50	0	biogenic	EHAARL
Cc1cccc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)[O-])c1	ZINC000013262995	564019658	/nfs/dbraw/zinc/01/96/58/564019658.db2.gz	OCGBMFAJWOAAGB-UHFFFAOYSA-N	-2	0	341.388	3.647	50	0		EHAARL
O=C([O-])COc1ccc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc1	ZINC000006597076	956877896	/nfs/dbraw/zinc/87/78/96/956877896.db2.gz	KXOVDARGYSENGS-VMPITWQZSA-N	-2	0	349.342	3.567	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2cccc3ccccc32)sc1C(=O)[O-]	ZINC000045774655	564028660	/nfs/dbraw/zinc/02/86/60/564028660.db2.gz	HDMXWJMAYDKLDK-UHFFFAOYSA-N	-2	0	347.417	3.709	50	0		EHAARL
O=C([O-])C[C@@H](c1ccc(Cl)cc1)c1c(=O)oc2ccccc2c1[O-]	ZINC000039396423	213236793	/nfs/dbraw/zinc/23/67/93/213236793.db2.gz	RLWZXVOMSLCUKE-ZDUSSCGKSA-N	-2	0	344.750	3.759	50	0		EHAARL
Cc1cc(C)nc([N-]c2nc(-c3ccccc3)c(CC(=O)[O-])s2)n1	ZINC000003363402	210018304	/nfs/dbraw/zinc/01/83/04/210018304.db2.gz	KJASOTQIMCKSTQ-UHFFFAOYSA-N	-2	0	340.408	3.588	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)sc1C(=O)[O-]	ZINC000045774812	564028634	/nfs/dbraw/zinc/02/86/34/564028634.db2.gz	LWZLRMHCPMYVHY-UHFFFAOYSA-N	-2	0	339.438	3.679	50	0		EHAARL
Cc1ccc(O)c(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1	ZINC000057115409	564153250	/nfs/dbraw/zinc/15/32/50/564153250.db2.gz	VGRDEZMBQXDVPF-UHFFFAOYSA-N	-2	0	345.392	3.816	50	0		EHAARL
O=C([O-])[C@@H](C(=O)Nc1cc(Cl)c([O-])c(Cl)c1)C1CCCC1	ZINC000663040026	939850785	/nfs/dbraw/zinc/85/07/85/939850785.db2.gz	MWIHXCVRLPIVCL-LLVKDONJSA-N	-2	0	332.183	3.529	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)sc1C(=O)[O-]	ZINC000037225815	213136144	/nfs/dbraw/zinc/13/61/44/213136144.db2.gz	NDOPAKRJXWSVKR-UHFFFAOYSA-N	-2	0	345.829	3.517	50	0		EHAARL
O=S(=O)([O-])CCCSC(=S)[N-]c1cccc2ccccc21	ZINC000005338634	564005937	/nfs/dbraw/zinc/00/59/37/564005937.db2.gz	SCTGCEIEBZHBTL-UHFFFAOYSA-N	-2	0	341.479	3.548	50	0		EHAARL
O=C([O-])c1ccc(/C=C\c2cc(C(=O)[O-])c3ccc(F)cc3n2)cc1	ZINC000222076595	1138242576	/nfs/dbraw/zinc/24/25/76/1138242576.db2.gz	UGFJRNHBGHQVRU-CLTKARDFSA-N	-2	0	337.306	3.941	50	0		EHAARL
CCCCC[C@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002150894	564119530	/nfs/dbraw/zinc/11/95/30/564119530.db2.gz	BCDUKVALYHEPEV-WFASDCNBSA-N	-2	0	335.400	3.631	50	0	biogenic	EHAARL
CCCCC[C@@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002150895	564119535	/nfs/dbraw/zinc/11/95/35/564119535.db2.gz	BCDUKVALYHEPEV-SWLSCSKDSA-N	-2	0	335.400	3.631	50	0	biogenic	EHAARL
Cc1cc(OCCCC(C(=O)[O-])C(=O)[O-])c(C(C)C)cc1Cl	ZINC000071766932	563929606	/nfs/dbraw/zinc/92/96/06/563929606.db2.gz	QCJMYEGAPUHRJR-UHFFFAOYSA-N	-2	0	328.792	3.716	50	0		EHAARL
CC(C)c1nc(/C=C/c2cccc(C(=O)[O-])c2Cl)ncc1C(=O)[O-]	ZINC000188763763	563964143	/nfs/dbraw/zinc/96/41/43/563964143.db2.gz	VAMXNHMAAHTSPX-VOTSOKGWSA-N	-2	0	346.770	3.820	50	0		EHAARL
CCCCc1ccc(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])cc1	ZINC000004537134	210214761	/nfs/dbraw/zinc/21/47/61/210214761.db2.gz	RJUPJBZCQSJHGP-UHFFFAOYSA-N	-2	0	341.363	3.678	50	0		EHAARL
CCCc1cc(=O)[nH]c(C(=Cc2ccc(C(=O)[O-])c(F)c2)CC)n1	ZINC000656612938	975665689	/nfs/dbraw/zinc/66/56/89/975665689.db2.gz	CSPSNDLYIBUMKG-WQLSENKSSA-N	-2	0	330.359	3.510	50	0		EHAARL
Cc1cc(C)c2c(c1)oc(=O)c([C@H](CC(=O)[O-])c1ccccc1)c2[O-]	ZINC000226758501	242115002	/nfs/dbraw/zinc/11/50/02/242115002.db2.gz	SFMYLIGSICSYOA-CQSZACIVSA-N	-2	0	338.359	3.722	50	0		EHAARL
Cc1cc(S(=O)(=O)[N-]c2cccc(C(C)C)c2)sc1C(=O)[O-]	ZINC000045946667	564028956	/nfs/dbraw/zinc/02/89/56/564028956.db2.gz	RDFJFCNIBYYZRM-UHFFFAOYSA-N	-2	0	339.438	3.679	50	0		EHAARL
O=C([O-])c1cc(Nc2ccccc2)c(C(=O)[O-])cc1Br	ZINC000005162472	563521730	/nfs/dbraw/zinc/52/17/30/563521730.db2.gz	XEXVUFBWMIYKRM-UHFFFAOYSA-N	-2	0	336.141	3.589	50	0		EHAARL
O=C([O-])c1c(C(=O)c2ccccc2)coc1-c1ccccc1C(=O)[O-]	ZINC000075251920	564081191	/nfs/dbraw/zinc/08/11/91/564081191.db2.gz	MNGSWOZTDKEHTC-UHFFFAOYSA-N	-2	0	336.299	3.574	50	0		EHAARL
CCCCC[C@H](C(=O)[O-])[C@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002150898	564119512	/nfs/dbraw/zinc/11/95/12/564119512.db2.gz	BCDUKVALYHEPEV-DOMZBBRYSA-N	-2	0	335.400	3.631	50	0	biogenic	EHAARL
O=C([O-])c1cc(-c2ccc3ncccc3c2C(=O)[O-])nc2ccccc21	ZINC000012358646	211355548	/nfs/dbraw/zinc/35/55/48/211355548.db2.gz	QEBVARJFIIWYNV-UHFFFAOYSA-N	-2	0	344.326	3.846	50	0		EHAARL