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@H](O)[C@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@H](C)O[C@H](CC(=O)[O-])C5)n21	ZINC000013911945	560220933	/nfs/dbraw/zinc/22/09/33/560220933.db2.gz	AWMWNWIBOOYESP-AYGWYOGXSA-N	-2	3	397.427	2.902	1	0	in-vitro	GFAFHL
O=P([O-])([O-])[C@H](CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-]	ZINC000040899004	205073534	/nfs/dbraw/zinc/07/35/34/205073534.db2.gz	RHDOOWQPCUVIDK-KRWDZBQOSA-N	-3	3	384.390	2.992	1	0		GFAFHL
O=C([O-])CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)[N-]C5=O)CCC4	ZINC000073223414	222269325	/nfs/dbraw/zinc/26/93/25/222269325.db2.gz	PXBGCYWEALZWAZ-UHFFFAOYSA-N	-2	3	376.368	2.741	1	0		GFAFHL
C/C=C(\C)C(=O)O[C@@H]1CN(C)CC[C@@H]1c1c([O-])cc([O-])c2c(=O)cc(C)oc21	ZINC000049018957	205125956	/nfs/dbraw/zinc/12/59/56/205125956.db2.gz	DSBBHVSUDLJUOE-ZKYNRCFLSA-N	-2	3	387.432	2.810	1	0		GFAFHL
CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3ccc(F)cc3F)[n-]c12	ZINC000095590490	208236072	/nfs/dbraw/zinc/23/60/72/208236072.db2.gz	XKDUKZKOPRGUTK-UHFFFAOYSA-N	-2	3	393.371	2.842	1	0		GFAFHL
C[C@H](CCCCc1ccccc1)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000027209282	207324497	/nfs/dbraw/zinc/32/44/97/207324497.db2.gz	COJPBCUXYWRHHK-CYBMUJFWSA-N	-4	3	380.314	2.817	1	0		GFAFHL
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)([O-])[O-]	ZINC000028639423	207345794	/nfs/dbraw/zinc/34/57/94/207345794.db2.gz	NZKKRYAESABOSS-MRXNPFEDSA-N	-2	3	387.369	2.931	1	0		GFAFHL
CN1CC[C@@H](c2c([O-])cc([O-])c3c(=O)cc(Nc4ccccc4)oc32)[C@@H](O)C1	ZINC000014945075	207033838	/nfs/dbraw/zinc/03/38/38/207033838.db2.gz	BAKDMSIYUPKGBK-CXQSCINTSA-N	-2	3	382.416	2.562	1	0		GFAFHL
Cc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1	ZINC000013832785	210094021	/nfs/dbraw/zinc/09/40/21/210094021.db2.gz	NDONVZRMRPKHSV-UHFFFAOYSA-N	-2	3	387.403	2.942	1	0		GFAFHL
Cc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1	ZINC000013832785	210094024	/nfs/dbraw/zinc/09/40/24/210094024.db2.gz	NDONVZRMRPKHSV-UHFFFAOYSA-N	-2	3	387.403	2.942	1	0		GFAFHL
CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3ccccc3F)[n-]c12	ZINC000095586419	211279877	/nfs/dbraw/zinc/27/98/77/211279877.db2.gz	UBHXBJAMMWFZRB-UHFFFAOYSA-N	-2	3	375.381	2.703	1	0		GFAFHL
CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3cccc(F)c3F)[n-]c12	ZINC000095586948	211281408	/nfs/dbraw/zinc/28/14/08/211281408.db2.gz	FPGORJYWLMAUBV-UHFFFAOYSA-N	-2	3	393.371	2.842	1	0		GFAFHL
C[C@@H](O)[C@@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@H](C)O[C@H](CC(=O)[O-])C5)n21	ZINC000013911942	560220949	/nfs/dbraw/zinc/22/09/49/560220949.db2.gz	AWMWNWIBOOYESP-ZHPDPMBESA-N	-2	3	397.427	2.902	1	0	in-vitro	GFAFHL
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)([O-])[O-])cc2)cc1	ZINC000013680269	210078662	/nfs/dbraw/zinc/07/86/62/210078662.db2.gz	BZVYQWLRCHLAGK-KRWDZBQOSA-N	-2	3	399.405	2.800	1	0	in-vivo	GFAFHL
CCCCCC[C@@H](C(=O)[O-])n1cnc(NC(=O)c2ccccc2-c2nnn[n-]2)c1	ZINC000002013722	212262283	/nfs/dbraw/zinc/26/22/83/212262283.db2.gz	KWLRCNYKVQIFPO-HNNXBMFYSA-N	-2	3	397.439	2.912	1	0		GFAFHL
CCCCCC[C@@H](C(=O)[O-])n1cnc(NC(=O)c2ccccc2-c2nn[n-]n2)c1	ZINC000002013722	212262286	/nfs/dbraw/zinc/26/22/86/212262286.db2.gz	KWLRCNYKVQIFPO-HNNXBMFYSA-N	-2	3	397.439	2.912	1	0		GFAFHL
C[C@@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1ccccc1	ZINC000013440518	221268249	/nfs/dbraw/zinc/26/82/49/221268249.db2.gz	FBOPVIWMYMFESR-QGHHPUGFSA-N	-2	3	375.321	2.568	1	0		GFAFHL
C[C@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1ccccc1	ZINC000013440520	221267896	/nfs/dbraw/zinc/26/78/96/221267896.db2.gz	FBOPVIWMYMFESR-DYZYQPBXSA-N	-2	3	375.321	2.568	1	0		GFAFHL
O=C([O-])c1cc(C(=O)O/C=C/c2cc3c(O)ccc(O)c3cc2[O-])c(O)cc1O	ZINC000033831290	291123361	/nfs/dbraw/zinc/12/33/61/291123361.db2.gz	GVOVUUGMYUOPJR-ONEGZZNKSA-N	-2	3	398.323	2.894	1	0	biogenic,in-vitro	GFAFHL
O=C([O-])C=Cc1nc(=O)c2c3n(c(C(=O)Nc4ccc(Cl)cc4)c2[n-]1)CCC3	ZINC000045318056	205094297	/nfs/dbraw/zinc/09/42/97/205094297.db2.gz	LYEHADSVWDVSBP-FPLPWBNLSA-N	-2	3	398.806	2.674	1	0		GFAFHL
O=P([O-])([O-])[C@@H](CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-]	ZINC000040899007	205074455	/nfs/dbraw/zinc/07/44/55/205074455.db2.gz	RHDOOWQPCUVIDK-QGZVFWFLSA-N	-3	3	384.390	2.992	1	0		GFAFHL
O=C([O-])[C@H]1CCN(Cc2nc3c4cc(Br)ccc4oc3c(=O)[n-]2)C1	ZINC000084669824	205397568	/nfs/dbraw/zinc/39/75/68/205397568.db2.gz	XQEZXMGUDOPHOF-QMMMGPOBSA-N	-2	3	392.209	2.751	1	0		GFAFHL
O=C([O-])[C@H](NC(=O)c1ccccc1)c1ccc([O-])c(I)c1	ZINC000040584763	205066822	/nfs/dbraw/zinc/06/68/22/205066822.db2.gz	ZCOKDAVPWYFQAD-CYBMUJFWSA-N	-2	3	397.168	2.553	1	0		GFAFHL
CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3cc(F)ccc3F)[n-]c12	ZINC000095591908	208237569	/nfs/dbraw/zinc/23/75/69/208237569.db2.gz	UFNYCKYTDJNKRU-UHFFFAOYSA-N	-2	3	393.371	2.842	1	0		GFAFHL
C[C@@H](NC(=O)c1cc(=O)c2cccc([N-]S(C)(=O)=O)c2[n-]1)c1ccccc1	ZINC000095590332	208236720	/nfs/dbraw/zinc/23/67/20/208236720.db2.gz	YJQYIRCQGJDNIC-GFCCVEGCSA-N	-2	3	385.445	2.803	1	0		GFAFHL
CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3ccc(F)cc3)[n-]c12	ZINC000095587428	208236207	/nfs/dbraw/zinc/23/62/07/208236207.db2.gz	IUUCVBYYDKECBK-UHFFFAOYSA-N	-2	3	375.381	2.703	1	0		GFAFHL
Nc1nc2c(ncn2CCC[C@H](c2ccccc2)P(=O)([O-])[O-])c(Cl)n1	ZINC000001633700	206386567	/nfs/dbraw/zinc/38/65/67/206386567.db2.gz	WPPBSFQOQFLEDC-LLVKDONJSA-N	-2	3	381.760	2.761	1	0		GFAFHL
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(=O)c-3c([O-])c2[O-])cc1O	ZINC000015271780	206261660	/nfs/dbraw/zinc/26/16/60/206261660.db2.gz	MSJSUAMCRPCVFM-UHFFFAOYSA-N	-2	3	390.344	2.611	1	0		GFAFHL
COc1ccccc1NC(=O)c1cc(=O)c2cccc([N-]S(C)(=O)=O)c2[n-]1	ZINC000095592342	208237671	/nfs/dbraw/zinc/23/76/71/208237671.db2.gz	NQNSYCGPSPLEDD-UHFFFAOYSA-N	-2	3	387.417	2.573	1	0		GFAFHL
C[C@H](O)[C@@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@H](C)O[C@H](CC(=O)[O-])C5)n21	ZINC000013911943	560220923	/nfs/dbraw/zinc/22/09/23/560220923.db2.gz	AWMWNWIBOOYESP-RMIALFOJSA-N	-2	3	397.427	2.902	1	0	in-vitro	GFAFHL
C[C@@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-])c1ccccc1	ZINC000013440516	210061020	/nfs/dbraw/zinc/06/10/20/210061020.db2.gz	FBOPVIWMYMFESR-BMLIUANNSA-N	-2	3	375.321	2.568	1	0		GFAFHL
O=C([O-])[C@@](Cc1ccccc1)(Cc1ccc([O-])cn1)NC(=O)c1ccccc1	ZINC000000587797	209249597	/nfs/dbraw/zinc/24/95/97/209249597.db2.gz	AMLVSFPQUDZDGA-JOCHJYFZSA-N	-2	3	376.412	2.826	1	0		GFAFHL
COc1ccc(-c2oc3cc(OC)c(OC)c(=O)c-3c([O-])c2[O-])c(O)c1OC	ZINC000033833444	291122079	/nfs/dbraw/zinc/12/20/79/291122079.db2.gz	RYFBIULDSMCKSI-UHFFFAOYSA-N	-2	3	390.344	2.611	1	0	biogenic,in-vitro	GFAFHL
CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)NC3CCCCCC3)[n-]c12	ZINC000095586149	211280393	/nfs/dbraw/zinc/28/03/93/211280393.db2.gz	JGSSBMLRVYBMEM-UHFFFAOYSA-N	-2	3	377.466	2.765	1	0		GFAFHL
Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3nnn[n-]3)cc2)c1C	ZINC000013437986	221268184	/nfs/dbraw/zinc/26/81/84/221268184.db2.gz	GIPHHFOUPLKPNT-UHFFFAOYSA-N	-2	3	396.432	2.939	1	0		GFAFHL
Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3nn[n-]n3)cc2)c1C	ZINC000013437986	221268186	/nfs/dbraw/zinc/26/81/86/221268186.db2.gz	GIPHHFOUPLKPNT-UHFFFAOYSA-N	-2	3	396.432	2.939	1	0		GFAFHL
O=C([O-])[C@@H]1CCN(Cc2nc3c4cc(Br)ccc4oc3c(=O)[n-]2)C1	ZINC000084669825	222319795	/nfs/dbraw/zinc/31/97/95/222319795.db2.gz	XQEZXMGUDOPHOF-MRVPVSSYSA-N	-2	3	392.209	2.751	1	0		GFAFHL
C[C@@H](O)[C@H]1CCc2c3c4c(c5c(c([O-])c4C(=O)C=C3)[C@H](C)O[C@H](CC(=O)[O-])C5)n21	ZINC000013911944	560220935	/nfs/dbraw/zinc/22/09/35/560220935.db2.gz	AWMWNWIBOOYESP-YAMSLAJTSA-N	-2	3	397.427	2.902	1	0	in-vitro	GFAFHL