smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1OC	ZINC000012652148	195076392	/nfs/dbraw/zinc/07/63/92/195076392.db2.gz	KYAUZTFDPILTAM-VMPITWQZSA-N	-1	2	489.575	3.812	50	0		JHAALM
O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c(F)cc(F)c(Cl)c1F	ZINC000002662749	554275863	/nfs/dbraw/zinc/27/58/63/554275863.db2.gz	CWNQOZKLNDHNDS-UHFFFAOYSA-N	-1	2	483.902	3.815	50	0		JHAALM
Cc1c(C(=O)[O-])c2cc(NS(=O)(=O)c3cccs3)ccc2n1S(=O)(=O)c1cccs1	ZINC000008871877	554767884	/nfs/dbraw/zinc/76/78/84/554767884.db2.gz	CJBWXXBEXRMAQX-UHFFFAOYSA-N	-1	2	482.586	3.809	50	0		JHAALM
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000002272821	194158819	/nfs/dbraw/zinc/15/88/19/194158819.db2.gz	QKJBNXQNGGHPGN-UHFFFAOYSA-N	-1	2	493.501	3.536	50	0		JHAALM
COc1ccc(-c2cnn3cc4c(nc23)-c2cc3c(cc2[C@H]4[N-]C(=O)C(F)(F)F)OCO3)cc1OC	ZINC000012952748	556160826	/nfs/dbraw/zinc/16/08/26/556160826.db2.gz	KVVMBRNDZUGPQU-OAQYLSRUSA-N	-1	2	498.417	3.891	50	0		JHAALM
CC1CCN(c2ncc(NS(=O)(=O)c3ccc(Br)s3)cc2C(=O)[O-])CC1	ZINC000021533841	195310618	/nfs/dbraw/zinc/31/06/18/195310618.db2.gz	KBDULCWCLLKGGW-UHFFFAOYSA-N	-1	2	460.375	3.641	50	0		JHAALM
Cc1noc(C)c1CCN(C)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(F)ccc1F	ZINC000033254132	526488293	/nfs/dbraw/zinc/48/82/93/526488293.db2.gz	PGFBPEHPGXJTDV-UHFFFAOYSA-N	-1	2	465.478	3.748	50	0		JHAALM
Cc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4cccs4)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000021533852	195310487	/nfs/dbraw/zinc/31/04/87/195310487.db2.gz	BRSXVXAQEIHLJI-INIZCTEOSA-N	-1	2	472.592	3.666	50	0		JHAALM
O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCN(c2ccccc2F)CC1	ZINC000032961657	556578642	/nfs/dbraw/zinc/57/86/42/556578642.db2.gz	SLWBARJTKLURIW-UHFFFAOYSA-N	-1	2	461.540	3.713	50	0		JHAALM
CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])c1C	ZINC000035397866	569688562	/nfs/dbraw/zinc/68/85/62/569688562.db2.gz	VALXRPQLLRXXIY-UHFFFAOYSA-N	-1	2	498.030	3.808	50	0		JHAALM
Cc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4cccs4)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000021533849	555851287	/nfs/dbraw/zinc/85/12/87/555851287.db2.gz	BRSXVXAQEIHLJI-MRXNPFEDSA-N	-1	2	472.592	3.666	50	0		JHAALM
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc3nc(SC)sc3c2)c1OC	ZINC000034800032	563115165	/nfs/dbraw/zinc/11/51/65/563115165.db2.gz	AVXYHWJZXFEEOG-QPJJXVBHSA-N	-1	2	466.562	3.934	50	0		JHAALM
O=C([O-])c1ccc(N2CCN(c3ccccc3F)CC2)c(NS(=O)(=O)c2cccs2)c1	ZINC000032961949	569602545	/nfs/dbraw/zinc/60/25/45/569602545.db2.gz	WQAWBRSSFTUGDJ-UHFFFAOYSA-N	-1	2	461.540	3.713	50	0		JHAALM
COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc(N(C)Cc2ccccc2)c(C(=O)[O-])c1	ZINC000035397357	569688132	/nfs/dbraw/zinc/68/81/32/569688132.db2.gz	ZUFRHVMSEUYDDX-UHFFFAOYSA-N	-1	2	461.927	3.879	50	0		JHAALM
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)Nc2ccc3nc(SC)sc3c2)c1OC	ZINC000033481535	521978884	/nfs/dbraw/zinc/97/88/84/521978884.db2.gz	AVXYHWJZXFEEOG-DAXSKMNVSA-N	-1	2	466.562	3.934	50	0		JHAALM
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)[O-])c(O)c2)cc1	ZINC000002207686	554093535	/nfs/dbraw/zinc/09/35/35/554093535.db2.gz	NKRAYEVPROGAIE-UHFFFAOYSA-N	-1	2	450.476	3.886	50	0		JHAALM
COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1	ZINC000025265131	556206852	/nfs/dbraw/zinc/20/68/52/556206852.db2.gz	YJLMZPLMKQPOGK-UHFFFAOYSA-N	-1	2	496.950	3.648	50	0		JHAALM
O=C([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NS(=O)(=O)c2cccs2)c1	ZINC000032961903	556579621	/nfs/dbraw/zinc/57/96/21/556579621.db2.gz	NYCUVZVHBIHHDE-UHFFFAOYSA-N	-1	2	461.540	3.713	50	0		JHAALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000033449019	569626449	/nfs/dbraw/zinc/62/64/49/569626449.db2.gz	OOOAGTCJZFFTRN-NVNXTCNLSA-N	-1	2	474.853	3.717	50	0		JHAALM
COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1	ZINC000025392320	556212495	/nfs/dbraw/zinc/21/24/95/556212495.db2.gz	GKPAPIBFEOONPN-UHFFFAOYSA-N	-1	2	496.950	3.648	50	0		JHAALM
COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000002413120	554193269	/nfs/dbraw/zinc/19/32/69/554193269.db2.gz	CWUQCFJCUPQMKB-UHFFFAOYSA-N	-1	2	450.476	3.881	50	0		JHAALM
COc1ccccc1N1CCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000032961651	556578379	/nfs/dbraw/zinc/57/83/79/556578379.db2.gz	KCGAXKASYHGATP-UHFFFAOYSA-N	-1	2	473.576	3.582	50	0		JHAALM
COc1ccccc1N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccs2)CC1	ZINC000032961924	556580041	/nfs/dbraw/zinc/58/00/41/556580041.db2.gz	LVDPPUDIVINCJP-UHFFFAOYSA-N	-1	2	473.576	3.582	50	0		JHAALM
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)[O-])c(O)c2)cc1	ZINC000002196949	194158086	/nfs/dbraw/zinc/15/80/86/194158086.db2.gz	ZLPHJFVPRQDJKY-UHFFFAOYSA-N	-1	2	493.501	3.536	50	0		JHAALM
CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])C1	ZINC000032962058	569602842	/nfs/dbraw/zinc/60/28/42/569602842.db2.gz	JRNXVARFLZWOBF-LBPRGKRZSA-N	-1	2	472.972	3.680	50	0		JHAALM
Cc1nn(C)c(C)c1CCCN(C)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000035397768	569688310	/nfs/dbraw/zinc/68/83/10/569688310.db2.gz	HLWTXIRWXPNPSY-UHFFFAOYSA-N	-1	2	498.030	3.715	50	0		JHAALM
O=C([O-])COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)cc(-c4ccc(O)cc4)oc-3c21	ZINC000217879582	569881973	/nfs/dbraw/zinc/88/19/73/569881973.db2.gz	AWKNYIJWCKENRK-INIZCTEOSA-N	-1	2	474.421	3.776	50	0	biogenic	JHAALM
COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)[O-])c2)cc1	ZINC000008836429	554736384	/nfs/dbraw/zinc/73/63/84/554736384.db2.gz	SMCUXBJQECRQAC-UHFFFAOYSA-N	-1	2	450.476	3.881	50	0		JHAALM
COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N(C)Cc2ccccc2)c1	ZINC000033253906	524878641	/nfs/dbraw/zinc/87/86/41/524878641.db2.gz	SNXZAHJQHPMEOH-UHFFFAOYSA-N	-1	2	456.520	3.839	50	0		JHAALM
O=C([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NS(=O)(=O)c2cc(F)ccc2F)c1	ZINC000032961911	556579697	/nfs/dbraw/zinc/57/96/97/556579697.db2.gz	FQGFYAOXQQPYDJ-UHFFFAOYSA-N	-1	2	491.491	3.930	50	0		JHAALM
CCCn1nc(C)cc1CN(C)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000035397882	569688544	/nfs/dbraw/zinc/68/85/44/569688544.db2.gz	WVJOEWPJQVQFAQ-UHFFFAOYSA-N	-1	2	484.003	3.847	50	0		JHAALM
O=C([O-])COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)cc(-c4ccc(O)cc4)oc-3c21	ZINC000217879674	569882028	/nfs/dbraw/zinc/88/20/28/569882028.db2.gz	AWKNYIJWCKENRK-MRXNPFEDSA-N	-1	2	474.421	3.776	50	0	biogenic	JHAALM
COc1cc(S(=O)(=O)Nc2ccccc2C)c(OC)cc1S(=O)(=O)[N-]c1ccccc1C	ZINC000001440293	194120812	/nfs/dbraw/zinc/12/08/12/194120812.db2.gz	NECDVFQFFCFICN-UHFFFAOYSA-N	-1	2	476.576	3.922	50	0		JHAALM
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000002275183	194158894	/nfs/dbraw/zinc/15/88/94/194158894.db2.gz	AZYFTAYNMPTQPL-UHFFFAOYSA-N	-1	2	477.502	3.831	50	0		JHAALM
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)[O-])c2)cc1	ZINC000002229890	554104754	/nfs/dbraw/zinc/10/47/54/554104754.db2.gz	AICSNHMTSPBRGK-UHFFFAOYSA-N	-1	2	477.502	3.831	50	0		JHAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-]	ZINC000002123440	554057157	/nfs/dbraw/zinc/05/71/57/554057157.db2.gz	LKUCMBCSRHWARF-KRWDZBQOSA-N	-1	2	461.923	3.506	50	0	biogenic	JHAALM
CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])C1	ZINC000032962057	569602839	/nfs/dbraw/zinc/60/28/39/569602839.db2.gz	JRNXVARFLZWOBF-GFCCVEGCSA-N	-1	2	472.972	3.680	50	0		JHAALM
COCCOc1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)[O-])cc1OC	ZINC000022134276	555880517	/nfs/dbraw/zinc/88/05/17/555880517.db2.gz	TYQOMCUSSARIOK-UHFFFAOYSA-N	-1	2	456.325	3.588	50	0		JHAALM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(c3nsc4ccccc43)CC1)cn2CCC(=O)[O-]	ZINC000036360566	569772699	/nfs/dbraw/zinc/77/26/99/569772699.db2.gz	MPTRHDNNUOVVHB-QHCPKHFHSA-N	-1	2	494.573	3.682	50	0		JHAALM
COc1cccc2c([O-])c(C(CC(C)C)c3c(O)c4cccc(OC)c4n(C)c3=O)c(=O)n(C)c12	ZINC000137077771	569864826	/nfs/dbraw/zinc/86/48/26/569864826.db2.gz	UMNREFMRKIMKRF-UHFFFAOYSA-N	-1	2	478.545	3.997	50	0		JHAALM
COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(C(=O)[O-])cs2)c(OC)c1	ZINC000015245406	555890629	/nfs/dbraw/zinc/89/06/29/555890629.db2.gz	VEMMGSXPVSRKAU-UHFFFAOYSA-N	-1	2	462.505	3.517	50	0		JHAALM
CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1	ZINC000015862175	556035159	/nfs/dbraw/zinc/03/51/59/556035159.db2.gz	VZBALKRAPGRDBH-UHFFFAOYSA-N	-1	2	472.972	3.680	50	0		JHAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCC(C(=O)[O-])(c2ccccc2)CC1	ZINC000002121067	554055964	/nfs/dbraw/zinc/05/59/64/554055964.db2.gz	NCXDXJNLPMDYGT-UHFFFAOYSA-N	-1	2	455.894	3.648	50	0	biogenic	JHAALM
O=C([O-])c1cc(NS(=O)(=O)c2ccc(Br)s2)cnc1N1CCCCCC1	ZINC000035397426	569688047	/nfs/dbraw/zinc/68/80/47/569688047.db2.gz	JBCFOTWMUVACMD-UHFFFAOYSA-N	-1	2	460.375	3.785	50	0		JHAALM
O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c1C[N@@H+]1CCc2ccccc2C1	ZINC000101372641	569794787	/nfs/dbraw/zinc/79/47/87/569794787.db2.gz	FCSUDBIIQDOZKN-UHFFFAOYSA-N	-1	2	465.981	3.879	50	0		JHAALM
O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c1C[N@H+]1CCc2ccccc2C1	ZINC000101372641	569794789	/nfs/dbraw/zinc/79/47/89/569794789.db2.gz	FCSUDBIIQDOZKN-UHFFFAOYSA-N	-1	2	465.981	3.879	50	0		JHAALM
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000002269661	554126140	/nfs/dbraw/zinc/12/61/40/554126140.db2.gz	BZOPIXHIHBEHNK-UHFFFAOYSA-N	-1	2	450.476	3.886	50	0		JHAALM
Cc1ccnc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1	ZINC000002377057	554173999	/nfs/dbraw/zinc/17/39/99/554173999.db2.gz	PABRUQSGNFNZMJ-UHFFFAOYSA-N	-1	2	473.363	3.693	50	0		JHAALM
Cc1nn(C)c(C)c1CCCN(C)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-]	ZINC000032962267	569603075	/nfs/dbraw/zinc/60/30/75/569603075.db2.gz	AZFHJCODKUTUBV-UHFFFAOYSA-N	-1	2	462.597	3.666	50	0		JHAALM
CCn1nc(C)c(CCN(C)c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])c1C	ZINC000032971077	569603645	/nfs/dbraw/zinc/60/36/45/569603645.db2.gz	GFMWUHPSSZCKMS-UHFFFAOYSA-N	-1	2	462.597	3.759	50	0		JHAALM
COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(c3nsc4ccccc43)CC1)cn2CCC(=O)[O-]	ZINC000036360567	569772707	/nfs/dbraw/zinc/77/27/07/569772707.db2.gz	MPTRHDNNUOVVHB-HSZRJFAPSA-N	-1	2	494.573	3.682	50	0		JHAALM
CC(=O)c1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)[O-])CC2)cc1	ZINC000032961579	556578005	/nfs/dbraw/zinc/57/80/05/556578005.db2.gz	KSTOEBNKNJYJQJ-UHFFFAOYSA-N	-1	2	485.587	3.776	50	0		JHAALM
O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCN(c2ccc(F)cc2)CC1	ZINC000032961647	556578525	/nfs/dbraw/zinc/57/85/25/556578525.db2.gz	UXJROXCTJREMSX-UHFFFAOYSA-N	-1	2	461.540	3.713	50	0		JHAALM
CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccs2)c1C	ZINC000021533891	195310674	/nfs/dbraw/zinc/31/06/74/195310674.db2.gz	ZRQKFXZIPVRCKV-UHFFFAOYSA-N	-1	2	462.597	3.759	50	0		JHAALM
CCOc1ccc2nc(NS(=O)(=O)c3cc(/C=C/C(=O)[O-])cc(OC)c3OC)sc2c1	ZINC000025286612	521305291	/nfs/dbraw/zinc/30/52/91/521305291.db2.gz	YXNWHTFUADSJAY-VMPITWQZSA-N	-1	2	464.521	3.611	50	0		JHAALM
COc1ccc(-c2cnn3cc4c(nc23)-c2cc3c(cc2[C@@H]4[N-]C(=O)C(F)(F)F)OCO3)cc1OC	ZINC000008873955	554770673	/nfs/dbraw/zinc/77/06/73/554770673.db2.gz	KVVMBRNDZUGPQU-NRFANRHFSA-N	-1	2	498.417	3.891	50	0		JHAALM