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)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCC[C@H](C)C2)cc1	ZINC000033253961	556894224	/nfs/dbraw/zinc/89/42/24/556894224.db2.gz	IDGLSQOVTWFRQQ-KRWDZBQOSA-N	-2	1	430.570	4.620	50	0		IJAAML
CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCC[C@@H](C)C2)cc1	ZINC000033253960	556894263	/nfs/dbraw/zinc/89/42/63/556894263.db2.gz	IDGLSQOVTWFRQQ-QGZVFWFLSA-N	-2	1	430.570	4.620	50	0		IJAAML
Cc1ccc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\c2ccc(C(=O)[O-])cc2)cc1C	ZINC000020616651	525234792	/nfs/dbraw/zinc/23/47/92/525234792.db2.gz	QQDSHFDDNAKERO-PNHLSOANSA-N	-2	1	428.444	4.938	50	0		IJAAML
O=C([O-])Cc1c(-c2ccc(O)cc2)oc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c21	ZINC000524730132	568904030	/nfs/dbraw/zinc/90/40/30/568904030.db2.gz	WUVNDMDLYDJKSM-UHFFFAOYSA-N	-2	1	428.396	4.912	50	0	biogenic	IJAAML
CCCCN(CC)c1ncc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-]	ZINC000064843351	568970532	/nfs/dbraw/zinc/97/05/32/568970532.db2.gz	JVUCTPFRGNDNRE-UHFFFAOYSA-N	-2	1	433.574	4.505	50	0		IJAAML
CCOc1ccc(S(=O)(=O)[N-]c2cc3c(oc(C)c3C(=O)[O-])c3ccccc23)cc1	ZINC000011615775	557211882	/nfs/dbraw/zinc/21/18/82/557211882.db2.gz	PLMQVTXTBNRJNX-UHFFFAOYSA-N	-2	1	425.462	4.792	50	0		IJAAML
CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)cc1C	ZINC000033253824	556893920	/nfs/dbraw/zinc/89/39/20/556893920.db2.gz	HBGXQBJILDZCHO-UHFFFAOYSA-N	-2	1	438.549	4.829	50	0		IJAAML
CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCC(C)CC2)cc1	ZINC000033253890	556894266	/nfs/dbraw/zinc/89/42/66/556894266.db2.gz	MPVBCXPLUZAYEM-UHFFFAOYSA-N	-2	1	430.570	4.620	50	0		IJAAML
CCCCCc1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)cc1	ZINC000013109444	556462944	/nfs/dbraw/zinc/46/29/44/556462944.db2.gz	JXJVVEPCMMRLAH-UHFFFAOYSA-N	-2	1	426.332	4.681	50	0		IJAAML
O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(-c3ccco3)ccc2F)c(Cl)cc1Cl	ZINC000170691775	569195827	/nfs/dbraw/zinc/19/58/27/569195827.db2.gz	WLNGHNZPAFAHAX-UHFFFAOYSA-N	-2	1	430.240	4.892	50	0		IJAAML
CCCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1C(=O)[O-]	ZINC000064843221	568970989	/nfs/dbraw/zinc/97/09/89/568970989.db2.gz	YKTGTBOWHYQFOI-UHFFFAOYSA-N	-2	1	445.585	4.865	50	0		IJAAML
CC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(CC(C)C)CC(C)C)cc1	ZINC000032971191	556588560	/nfs/dbraw/zinc/58/85/60/556588560.db2.gz	SZZAOCSRHHKHPD-UHFFFAOYSA-N	-2	1	446.569	4.507	50	0		IJAAML
CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-]	ZINC000064843360	568970521	/nfs/dbraw/zinc/97/05/21/568970521.db2.gz	KRSHJTFDOBJURS-UHFFFAOYSA-N	-2	1	447.601	4.822	50	0		IJAAML
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Oc3ccccc3)c2)ccc1Br	ZINC000003292798	562933829	/nfs/dbraw/zinc/93/38/29/562933829.db2.gz	VREWUUJDYBREOE-UHFFFAOYSA-N	-2	1	448.294	4.740	50	0		IJAAML
CC(C)CN(CC(C)C)c1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000033253589	556893975	/nfs/dbraw/zinc/89/39/75/556893975.db2.gz	DRRVJLHQIKPSLF-UHFFFAOYSA-N	-2	1	438.977	4.957	50	0		IJAAML
CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(CC)Cc2ccccc2)cc1	ZINC000033253827	556894005	/nfs/dbraw/zinc/89/40/05/556894005.db2.gz	XZUMZHRMTVVZCM-UHFFFAOYSA-N	-2	1	438.549	4.775	50	0		IJAAML
Cc1ccc(Sc2ccc(S(=O)(=O)[N-]c3ccc(CC(=O)[O-])cc3)cc2)cc1C	ZINC000013149220	562985335	/nfs/dbraw/zinc/98/53/35/562985335.db2.gz	URDMETRPKKHCTF-UHFFFAOYSA-N	-2	1	427.547	4.883	50	0		IJAAML
CCCN(CCC)c1ncc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-]	ZINC000035397397	521651234	/nfs/dbraw/zinc/65/12/34/521651234.db2.gz	OHYPCDGBFHFBOW-UHFFFAOYSA-N	-2	1	446.356	4.514	50	0		IJAAML
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1cccs1	ZINC000000812375	555560846	/nfs/dbraw/zinc/56/08/46/555560846.db2.gz	RDMZAKFXNLPPCR-UHFFFAOYSA-N	-2	1	444.559	4.503	50	0		IJAAML
C[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	ZINC000032971152	556589060	/nfs/dbraw/zinc/58/90/60/556589060.db2.gz	LIXNWDSRLXYODT-LBPRGKRZSA-N	-2	1	443.352	4.729	50	0		IJAAML
Cc1ccc(Nc2ccccc2[N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)cc1	ZINC000060318251	556665047	/nfs/dbraw/zinc/66/50/47/556665047.db2.gz	QKYOVPXUAMYOJG-UHFFFAOYSA-N	-2	1	446.912	4.656	50	0		IJAAML
Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(Br)c(Cl)c(C(=O)[O-])c1	ZINC000096009284	569379600	/nfs/dbraw/zinc/37/96/00/569379600.db2.gz	IAHLHFVHQSUNIE-UHFFFAOYSA-N	-2	1	439.114	4.563	50	0		IJAAML
CCCCN(CC)c1ncc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-]	ZINC000035397506	520483203	/nfs/dbraw/zinc/48/32/03/520483203.db2.gz	GMZSLIXMGBCGKO-UHFFFAOYSA-N	-2	1	446.356	4.514	50	0		IJAAML
CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(C)Cc2ccccc2)cc1	ZINC000033253908	556894339	/nfs/dbraw/zinc/89/43/39/556894339.db2.gz	LLSORJAHSGPUHZ-UHFFFAOYSA-N	-2	1	438.549	4.945	50	0		IJAAML
Cc1cc(C)c(S(=O)(=O)[N-]c2cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)c(C)c1	ZINC000035479640	524327062	/nfs/dbraw/zinc/32/70/62/524327062.db2.gz	JQUKRJWCCWQYRJ-UHFFFAOYSA-N	-2	1	447.601	4.624	50	0		IJAAML
O=C([O-])c1ccc2c(c1)C(=O)OC21c2cc(Cl)c([O-])cc2Oc2cc(O)c(Cl)cc21	ZINC000031424869	556523357	/nfs/dbraw/zinc/52/33/57/556523357.db2.gz	JGZVUTYDEVUNMK-UHFFFAOYSA-N	-2	1	445.210	4.671	50	0	in-vitro	IJAAML
O=C([O-])c1ccc2c(c1)C(=O)OC21c2cc(Cl)c([O-])cc2Oc2cc([O-])c(Cl)cc21	ZINC000031424869	556523361	/nfs/dbraw/zinc/52/33/61/556523361.db2.gz	JGZVUTYDEVUNMK-UHFFFAOYSA-N	-3	1	445.210	4.671	50	0	in-vitro	IJAAML
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000033253327	556893365	/nfs/dbraw/zinc/89/33/65/556893365.db2.gz	YKLJRAGCKJQXIQ-UHFFFAOYSA-N	-2	1	444.940	4.866	50	0		IJAAML
CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(CC(C)C)CC(C)C)cc1	ZINC000033254018	556894462	/nfs/dbraw/zinc/89/44/62/556894462.db2.gz	ZNELVTZDZNGAAF-UHFFFAOYSA-N	-2	1	432.586	4.866	50	0		IJAAML
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cnc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1	ZINC000035397614	123040088	/nfs/dbraw/zinc/04/00/88/123040088.db2.gz	HLJKTBILYCQRQU-UHFFFAOYSA-N	-2	1	445.585	4.649	50	0		IJAAML
C[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	ZINC000032971151	556589097	/nfs/dbraw/zinc/58/90/97/556589097.db2.gz	LIXNWDSRLXYODT-GFCCVEGCSA-N	-2	1	443.352	4.729	50	0		IJAAML
O=C([N-]n1c(=O)c2cc(-c3ccccc3)sc2[n-]c1=S)c1ccc(Br)o1	ZINC000019646858	556840744	/nfs/dbraw/zinc/84/07/44/556840744.db2.gz	JQBYOXZBNGBGCQ-UHFFFAOYSA-N	-2	1	448.323	4.527	50	0		IJAAML
Cc1cc(C)cc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\c2ccc(C(=O)[O-])cc2)c1	ZINC000020616652	524434817	/nfs/dbraw/zinc/43/48/17/524434817.db2.gz	RSYXYZRNQRRLDC-PNHLSOANSA-N	-2	1	428.444	4.938	50	0		IJAAML
CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C)cc(C)c1	ZINC000033253832	557327637	/nfs/dbraw/zinc/32/76/37/557327637.db2.gz	DLWUUDATZJOUPP-UHFFFAOYSA-N	-2	1	438.549	4.829	50	0		IJAAML
CCCN(CCC)c1ncc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-]	ZINC000064843306	568971153	/nfs/dbraw/zinc/97/11/53/568971153.db2.gz	XIZREARHWKFYSZ-UHFFFAOYSA-N	-2	1	433.574	4.505	50	0		IJAAML
COc1ccccc1Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000009223931	569513040	/nfs/dbraw/zinc/51/30/40/569513040.db2.gz	RMVBRAUFQCRFFG-UHFFFAOYSA-N	-2	1	432.885	4.591	50	0		IJAAML
O=C([O-])[C@H](Cc1ccc([O-])c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002583002	555788660	/nfs/dbraw/zinc/78/86/60/555788660.db2.gz	KHDGYTHHDSEGNQ-NRFANRHFSA-N	-2	1	437.879	4.580	50	0		IJAAML
CC1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	ZINC000032971112	556589030	/nfs/dbraw/zinc/58/90/30/556589030.db2.gz	MQUPIQKZFGIYPF-UHFFFAOYSA-N	-2	1	443.352	4.729	50	0		IJAAML
Cc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1-c1ccc(C(=O)[O-])o1	ZINC000226352887	556684826	/nfs/dbraw/zinc/68/48/26/556684826.db2.gz	JFFBNUXSYPQKNJ-UHFFFAOYSA-N	-2	1	436.283	4.517	50	0		IJAAML
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(CC(C)C)CC(C)C)cc1C	ZINC000033254016	556894547	/nfs/dbraw/zinc/89/45/47/556894547.db2.gz	LSGVVOCRICQVTC-UHFFFAOYSA-N	-2	1	432.586	4.921	50	0		IJAAML
Cc1cc(C)c(S(=O)(=O)[N-]c2cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1C	ZINC000035479642	524328012	/nfs/dbraw/zinc/32/80/12/524328012.db2.gz	SFWPRQRQRTXCQF-UHFFFAOYSA-N	-2	1	447.601	4.624	50	0		IJAAML
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(C)Cc2ccccc2)cc1C	ZINC000033253917	556894275	/nfs/dbraw/zinc/89/42/75/556894275.db2.gz	UGWWNTLSTBVMTG-UHFFFAOYSA-N	-2	1	438.549	4.747	50	0		IJAAML
O=C([O-])[C@@H](Cc1ccc([O-])c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000074937978	556980119	/nfs/dbraw/zinc/98/01/19/556980119.db2.gz	KHDGYTHHDSEGNQ-OAQYLSRUSA-N	-2	1	437.879	4.580	50	0		IJAAML
CC(C)Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1	ZINC000064843424	568970515	/nfs/dbraw/zinc/97/05/15/568970515.db2.gz	IBIFPSZMKFZIBP-UHFFFAOYSA-N	-2	1	445.585	4.550	50	0		IJAAML
O=C([O-])c1ccc(/N=c2\oc3cc([O-])ccc3cc2C(=O)Nc2ccc(Cl)cc2)cc1	ZINC000020616667	526360968	/nfs/dbraw/zinc/36/09/68/526360968.db2.gz	WWKAEMDXSHXFRT-ROMGYVFFSA-N	-2	1	434.835	4.975	50	0		IJAAML