smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c([O-])c([C@H](c3cccc([N-]S(=O)(=O)c4ccc(C#N)cc4)c3)C3CC3)c(=O)oc2c1	ZINC000003815644	561682925	/nfs/dbraw/zinc/68/29/25/561682925.db2.gz	PXMJLFGIXDKOBX-DEOSSOPVSA-N	-2	1	502.548	4.722	1	30		KJEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000012960937	561711340	/nfs/dbraw/zinc/71/13/40/561711340.db2.gz	JXOOVDKZKLEWMP-SVFBPWRDSA-N	-2	1	504.329	4.856	1	30		KJEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000013470705	561713820	/nfs/dbraw/zinc/71/38/20/561713820.db2.gz	JXOOVDKZKLEWMP-IRFCIJBXSA-N	-2	1	504.329	4.856	1	30		KJEFML
CCCc1c(OCCCOc2cc([O-])c(C(=O)/C=C/N(C)C)cc2CC)ccc2c1O[C@H](C(=O)[O-])CC2	ZINC000013738054	561725824	/nfs/dbraw/zinc/72/58/24/561725824.db2.gz	RXHVFWDAHBQKCC-ODUIWNOOSA-N	-2	1	511.615	4.791	1	30		KJEFML
CCCc1c(OCCCOc2cc([O-])c(C(=O)/C=C/N(C)C)cc2CC)ccc2c1O[C@@H](C(=O)[O-])CC2	ZINC000013738055	561725804	/nfs/dbraw/zinc/72/58/04/561725804.db2.gz	RXHVFWDAHBQKCC-JBXKERDYSA-N	-2	1	511.615	4.791	1	30		KJEFML
COc1ccc2c([O-])c([C@@H](c3cccc([N-]S(=O)(=O)c4ccc(C#N)cc4)c3)C3CC3)c(=O)oc2c1	ZINC000013756552	561727282	/nfs/dbraw/zinc/72/72/82/561727282.db2.gz	PXMJLFGIXDKOBX-XMMPIXPASA-N	-2	1	502.548	4.722	1	30		KJEFML
CCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(SC)c2C(=O)[O-])cc1	ZINC000026167823	561769511	/nfs/dbraw/zinc/76/95/11/561769511.db2.gz	LJUHMEDWYHTVAZ-UHFFFAOYSA-N	-2	1	530.672	4.573	1	30		KJEFML
CCCNC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(CCC)nc(SC)c2C(=O)[O-])cc1	ZINC000026167823	561769510	/nfs/dbraw/zinc/76/95/10/561769510.db2.gz	LJUHMEDWYHTVAZ-UHFFFAOYSA-N	-2	1	530.672	4.573	1	30		KJEFML
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026399706	561787933	/nfs/dbraw/zinc/78/79/33/561787933.db2.gz	YNYPCTURURSNKV-UHFFFAOYSA-N	-2	1	533.050	4.895	1	30		KJEFML
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026399706	561787931	/nfs/dbraw/zinc/78/79/31/561787931.db2.gz	YNYPCTURURSNKV-UHFFFAOYSA-N	-2	1	533.050	4.895	1	30		KJEFML
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026402036	561788670	/nfs/dbraw/zinc/78/86/70/561788670.db2.gz	DKCCTYVLJMSFOG-UHFFFAOYSA-N	-2	1	544.699	4.963	1	30		KJEFML
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026402036	561788669	/nfs/dbraw/zinc/78/86/69/561788669.db2.gz	DKCCTYVLJMSFOG-UHFFFAOYSA-N	-2	1	544.699	4.963	1	30		KJEFML
C=CCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1	ZINC000026403904	561789247	/nfs/dbraw/zinc/78/92/47/561789247.db2.gz	WTLFXORRPFHUNM-UHFFFAOYSA-N	-2	1	542.683	4.739	1	30		KJEFML
C=CCNC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1	ZINC000026403904	561789245	/nfs/dbraw/zinc/78/92/45/561789245.db2.gz	WTLFXORRPFHUNM-UHFFFAOYSA-N	-2	1	542.683	4.739	1	30		KJEFML
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC)cc1	ZINC000026470875	561790510	/nfs/dbraw/zinc/79/05/10/561790510.db2.gz	QKXMCNVPWONZDT-UHFFFAOYSA-N	-2	1	530.672	4.573	1	30		KJEFML
CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC)cc1	ZINC000026470875	561790508	/nfs/dbraw/zinc/79/05/08/561790508.db2.gz	QKXMCNVPWONZDT-UHFFFAOYSA-N	-2	1	530.672	4.573	1	30		KJEFML
CCCCc1nc(SCCCO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026474552	561790803	/nfs/dbraw/zinc/79/08/03/561790803.db2.gz	NWENJCYAQGQXND-UHFFFAOYSA-N	-2	1	588.752	4.716	1	30		KJEFML
CCCCc1nc(SCCCO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1	ZINC000026474552	561790802	/nfs/dbraw/zinc/79/08/02/561790802.db2.gz	NWENJCYAQGQXND-UHFFFAOYSA-N	-2	1	588.752	4.716	1	30		KJEFML
CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026577153	561801065	/nfs/dbraw/zinc/80/10/65/561801065.db2.gz	DVNJJOWIFURCFP-MUUNZHRXSA-N	-2	1	588.752	4.557	1	30		KJEFML
CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026577153	561801063	/nfs/dbraw/zinc/80/10/63/561801063.db2.gz	DVNJJOWIFURCFP-MUUNZHRXSA-N	-2	1	588.752	4.557	1	30		KJEFML
CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1	ZINC000026577154	561801074	/nfs/dbraw/zinc/80/10/74/561801074.db2.gz	DVNJJOWIFURCFP-NDEPHWFRSA-N	-2	1	588.752	4.557	1	30		KJEFML
CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1	ZINC000026577154	561801072	/nfs/dbraw/zinc/80/10/72/561801072.db2.gz	DVNJJOWIFURCFP-NDEPHWFRSA-N	-2	1	588.752	4.557	1	30		KJEFML
CCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1	ZINC000026577571	561801930	/nfs/dbraw/zinc/80/19/30/561801930.db2.gz	QFCPLKARNPDAKF-WJOKGBTCSA-N	-2	1	622.769	4.957	1	30		KJEFML
CCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	ZINC000026577571	561801928	/nfs/dbraw/zinc/80/19/28/561801928.db2.gz	QFCPLKARNPDAKF-WJOKGBTCSA-N	-2	1	622.769	4.957	1	30		KJEFML
CCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1	ZINC000026577572	561801974	/nfs/dbraw/zinc/80/19/74/561801974.db2.gz	QFCPLKARNPDAKF-HKBQPEDESA-N	-2	1	622.769	4.957	1	30		KJEFML
CCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	ZINC000026577572	561801971	/nfs/dbraw/zinc/80/19/71/561801971.db2.gz	QFCPLKARNPDAKF-HKBQPEDESA-N	-2	1	622.769	4.957	1	30		KJEFML
CCCc1nc(SC)c([C@@H](O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1	ZINC000026577573	561801890	/nfs/dbraw/zinc/80/18/90/561801890.db2.gz	ABGUYQYTMFLCKQ-HHHXNRCGSA-N	-2	1	608.742	4.783	1	30		KJEFML
CCCc1nc(SC)c([C@@H](O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	ZINC000026577573	561801888	/nfs/dbraw/zinc/80/18/88/561801888.db2.gz	ABGUYQYTMFLCKQ-HHHXNRCGSA-N	-2	1	608.742	4.783	1	30		KJEFML
CCCc1nc(SC)c([C@H](O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1	ZINC000026577574	561801916	/nfs/dbraw/zinc/80/19/16/561801916.db2.gz	ABGUYQYTMFLCKQ-MHZLTWQESA-N	-2	1	608.742	4.783	1	30		KJEFML
CCCc1nc(SC)c([C@H](O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	ZINC000026577574	561801912	/nfs/dbraw/zinc/80/19/12/561801912.db2.gz	ABGUYQYTMFLCKQ-MHZLTWQESA-N	-2	1	608.742	4.783	1	30		KJEFML
CCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1	ZINC000026578067	561802563	/nfs/dbraw/zinc/80/25/63/561802563.db2.gz	KYGBOCYDBOVFPA-UHFFFAOYSA-N	-2	1	564.689	4.973	1	30		KJEFML
CCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1	ZINC000026578067	561802561	/nfs/dbraw/zinc/80/25/61/561802561.db2.gz	KYGBOCYDBOVFPA-UHFFFAOYSA-N	-2	1	564.689	4.973	1	30		KJEFML
CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2nn[n-]n2)cc1	ZINC000027887631	561889596	/nfs/dbraw/zinc/88/95/96/561889596.db2.gz	ORSDLSAPUWBBJP-UHFFFAOYSA-N	-2	1	585.690	4.784	1	30		KJEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)Nc3ccc(C)cc3)cc1CC2	ZINC000028763983	561958913	/nfs/dbraw/zinc/95/89/13/561958913.db2.gz	WDYALPVBXPNTIA-RHQFVSDJSA-N	-2	1	653.669	4.694	1	30		KJEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)N(C)C3CCCCC3)cc1CC2	ZINC000028764186	561959063	/nfs/dbraw/zinc/95/90/63/561959063.db2.gz	YQDXPVFVMOHQLO-JAVXJAORSA-N	-2	1	659.717	4.538	1	30		KJEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC3CCCCCCC3)cc1CC2	ZINC000028764702	561959152	/nfs/dbraw/zinc/95/91/52/561959152.db2.gz	OZYCPPAWYGLOHU-QQMJPZKZSA-N	-2	1	673.744	4.976	1	30		KJEFML
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC3CCCCCC3)cc1CC2	ZINC000028764704	561959139	/nfs/dbraw/zinc/95/91/39/561959139.db2.gz	INWJCBAZGVCIRO-JAVXJAORSA-N	-2	1	659.717	4.586	1	30		KJEFML
C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cc(=O)[n-]c3Cl)cc2)C(=O)[O-])CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	ZINC000029553463	562031619	/nfs/dbraw/zinc/03/16/19/562031619.db2.gz	WIGSTHDXCOUXAO-DCFHFQCYSA-N	-2	1	690.389	4.997	1	30		KJEFML
CCCCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c([O-])cc1C3=O	ZINC000049589029	562664851	/nfs/dbraw/zinc/66/48/51/562664851.db2.gz	FUWSGEYQCJQEHJ-QQMJPZKZSA-N	-2	1	661.733	4.834	1	30		KJEFML
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)[N-]c4cc(C(=O)[O-])cc(C(=O)[O-])c4)ccc3c2)c(F)c1	ZINC000072112057	562722037	/nfs/dbraw/zinc/72/20/37/562722037.db2.gz	IBOLESAXGVBHKV-UHFFFAOYSA-N	-3	1	520.494	4.627	1	30		KJEFML
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4C(=O)[O-])ccc3c2)c(F)c1	ZINC000072112166	562722034	/nfs/dbraw/zinc/72/20/34/562722034.db2.gz	QQZWNWMLJQPLBE-UHFFFAOYSA-N	-3	1	520.494	4.627	1	30		KJEFML
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)[N-]c4cc(C(=O)[O-])ccc4C(=O)[O-])ccc3c2)c(F)c1	ZINC000072112916	562722189	/nfs/dbraw/zinc/72/21/89/562722189.db2.gz	WNJCELVSXOBHDL-UHFFFAOYSA-N	-3	1	520.494	4.627	1	30		KJEFML
CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2C(=O)[O-])c1	ZINC000084731803	562751716	/nfs/dbraw/zinc/75/17/16/562751716.db2.gz	BMIGGBCGUZUHDN-UHFFFAOYSA-N	-2	1	519.645	4.976	1	30		KJEFML
Cc1c(Cc2ccc(=O)n(Cc3ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc3)n2)c2cc(F)ccc2n1CC(=O)[O-]	ZINC000095559829	562762890	/nfs/dbraw/zinc/76/28/90/562762890.db2.gz	WUMIHSIFGFZCQQ-UHFFFAOYSA-N	-2	1	571.449	4.681	1	30		KJEFML
N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)nc1	ZINC000100013646	562806104	/nfs/dbraw/zinc/80/61/04/562806104.db2.gz	URHPVQHZDHYCTL-DEOSSOPVSA-N	-2	1	505.596	4.614	1	30		KJEFML
N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)nc1	ZINC000100013648	562806083	/nfs/dbraw/zinc/80/60/83/562806083.db2.gz	URHPVQHZDHYCTL-XMMPIXPASA-N	-2	1	505.596	4.614	1	30		KJEFML
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc4c(c3)N(O)C(=O)C4=C([O-])c3ccccc3)cc2)s1	ZINC000101667877	562811628	/nfs/dbraw/zinc/81/16/28/562811628.db2.gz	JYXNYOYSNYZAHK-VHXPQNKSSA-N	-2	1	605.654	4.625	1	30		KJEFML
C/C(=N\n1c(/N=C/c2ccccc2[O-])c(C#N)c(-c2ccccc2[O-])c(C#N)c1=O)c1nc2ccccc2[nH]1	ZINC000103215019	562817004	/nfs/dbraw/zinc/81/70/04/562817004.db2.gz	LLQYHAMTGKVGJL-PXFBKDBBSA-N	-2	1	513.517	4.569	1	30		KJEFML
O=C([O-])c1ccc(N[NH+]=C(c2ccccc2)c2c(=O)c(=O)n(-c3ccc(C(=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000103274265	562823146	/nfs/dbraw/zinc/82/31/46/562823146.db2.gz	RCLLJWIXWIOBDG-MHTZHOPKSA-N	-2	1	546.539	4.866	1	30		KJEFML
CCCC(=O)c1c(O)c(CC2=C([O-])C(C)(C)C(=O)C(=C(C)[O-])C2=O)c([O-])c(CC2=C([O-])C(C)(C)C([O-])=C(C(=O)CC)C2=O)c1O	ZINC000103540130	565195124	/nfs/dbraw/zinc/19/51/24/565195124.db2.gz	LVPYBOBVOZCRRB-UHFFFAOYSA-N	-5	1	626.655	4.906	1	30	biogenic,in-vitro	KJEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000169293517	562852081	/nfs/dbraw/zinc/85/20/81/562852081.db2.gz	JXOOVDKZKLEWMP-SFHLNBCPSA-N	-2	1	504.329	4.856	1	30		KJEFML
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1	ZINC000169293519	562852078	/nfs/dbraw/zinc/85/20/78/562852078.db2.gz	JXOOVDKZKLEWMP-QKNQBKEWSA-N	-2	1	504.329	4.856	1	30		KJEFML
CC(=O)C1=C([O-])[C@]2(C)c3c(c4c(c(C)c3[O-])OC(=Cc3ccc(Br)cc3)C4=O)OC2=CC1=O	ZINC000299838860	562888006	/nfs/dbraw/zinc/88/80/06/562888006.db2.gz	RHXLBZRFVYCJNC-GQYLSGJXSA-N	-2	1	509.308	4.597	1	30		KJEFML
CC([O-])=C1C(=O)C=C2Oc3c4c(c(C)c([O-])c3[C@@]2(C)C1=O)OC(=Cc1ccc(Br)cc1)C4=O	ZINC000299838860	562888005	/nfs/dbraw/zinc/88/80/05/562888005.db2.gz	RHXLBZRFVYCJNC-GQYLSGJXSA-N	-2	1	509.308	4.597	1	30		KJEFML
COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCCCC(=O)[O-])c(OC)c2)ccc1OCCCC(=O)[O-]	ZINC000299866803	562894744	/nfs/dbraw/zinc/89/47/44/562894744.db2.gz	PKQWVCNLINWDPS-IMAVSPTPSA-N	-2	1	540.565	4.929	1	30		KJEFML
CCOP(=O)([N-]C(=O)O[C@H]1CC[C@](CN=C2[N-]S(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1)OCC	ZINC000473112306	562898689	/nfs/dbraw/zinc/89/86/89/562898689.db2.gz	DLGCUEFHIVRLFA-AEEMYVKYSA-N	-2	1	579.612	4.522	1	30		KJEFML
CCCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4CCC(CCC)CC4)ccc2C3=N[O-])CC1	ZINC000474609782	562905734	/nfs/dbraw/zinc/90/57/34/562905734.db2.gz	VAJJVUXWECZHPL-UHFFFAOYSA-N	-2	1	616.806	4.855	1	30		KJEFML