smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2ccoc2c([N-]S(=O)(=O)c2ccccc2)c(O)c1C(=O)[O-]	ZINC000064516734	205298463	/nfs/dbraw/zinc/29/84/63/205298463.db2.gz	RTRHAGMPHPEYJN-UHFFFAOYSA-N	-2	0	363.347	2.646	1	0		FFAFRL
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccc(C)cc2)C1=O	ZINC000100404977	132232590	/nfs/dbraw/zinc/23/25/90/132232590.db2.gz	ROCBOALUKPLHFC-WUKNDPDISA-N	-2	0	366.373	2.946	2	0		FFAFRL
O=C([O-])c1nn(-c2cccc(C(F)(F)F)c2)c2c1C[C@H](C(=O)[O-])CC2	ZINC000169339715	206252456	/nfs/dbraw/zinc/25/24/56/206252456.db2.gz	DWJDJEWATJGLSP-MRVPVSSYSA-N	-2	0	354.284	2.779	1	0		FFAFRL
CCCCCC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCC	ZINC000005820131	204226391	/nfs/dbraw/zinc/22/63/91/204226391.db2.gz	SFZZRGHNPILUOD-ZDUSSCGKSA-N	-2	0	368.363	2.711	1	0		FFAFRL
COc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccc(Cl)cc3)C2=O)cc1	ZINC000100404936	132232749	/nfs/dbraw/zinc/23/27/49/132232749.db2.gz	WVZMFFXUMIBHMK-PFONDFGASA-N	-2	0	372.764	2.901	2	0		FFAFRL
O=[P@@]([O-])(O)[C@H](CCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-]	ZINC000040405544	205069313	/nfs/dbraw/zinc/06/93/13/205069313.db2.gz	MZTGGNAWLSMCLZ-HNNXBMFYSA-N	-2	0	372.335	2.803	1	0		FFAFRL
CC(=O)O[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000005712184	204222099	/nfs/dbraw/zinc/22/20/99/204222099.db2.gz	AVZSESMPTLEEHD-TVKQPGBESA-N	-2	0	352.342	2.624	1	0		FFAFRL
Nc1cccc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2CC1CCCC1	ZINC000045284269	205118777	/nfs/dbraw/zinc/11/87/77/205118777.db2.gz	OPEAKWUBZWEFEN-UHFFFAOYSA-N	-2	0	361.338	2.872	1	0		FFAFRL
O=C(NCCc1ccccc1)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1	ZINC000049047682	205169033	/nfs/dbraw/zinc/16/90/33/205169033.db2.gz	PLSMNDIPRTXABY-UHFFFAOYSA-N	-2	0	355.277	2.886	1	0		FFAFRL
CCCCN1C(=O)[N-]C(=O)C(=C([O-])C=Cc2c[nH]c3ccccc23)C1=O	ZINC000100593966	209215338	/nfs/dbraw/zinc/21/53/38/209215338.db2.gz	OQLXZBCHTNEOPS-DBQILDTASA-N	-2	0	353.378	2.872	3	0		FFAFRL
O=C([O-])CC(=O)N[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026508101	207917370	/nfs/dbraw/zinc/91/73/70/207917370.db2.gz	OOAVQQRJDWPIDS-QZTJIDSGSA-N	-2	0	369.417	2.522	1	0		FFAFRL
C[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc1cc(C(=O)[O-])cc(/C=C/C(=O)[O-])c1O2	ZINC000084668921	208960151	/nfs/dbraw/zinc/96/01/51/208960151.db2.gz	HQXPGZGTMJWYGJ-XQWMEFRHSA-N	-2	0	360.406	2.973	1	0		FFAFRL
Cc1cc([O-])c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)[O-])c(C)c1O2	ZINC000001650232	560183333	/nfs/dbraw/zinc/18/33/33/560183333.db2.gz	FOKAHYDSEWGOHN-UHFFFAOYSA-N	-2	0	358.302	2.859	1	0	biogenic,in-vitro	FFAFRL
O=C([O-])CCNC(=O)[C@@H](CCC(=O)[O-])Cc1ccc(-c2ccccc2)cc1	ZINC000013741337	211055551	/nfs/dbraw/zinc/05/55/51/211055551.db2.gz	ARICPHPZNTVQNB-SFHVURJKSA-N	-2	0	369.417	2.968	1	0		FFAFRL
Cc1cc(S(=O)(=O)[N-]c2nnc3ccccn32)c([S-])cc1Cl	ZINC000001642340	210363925	/nfs/dbraw/zinc/36/39/25/210363925.db2.gz	SGQVCISIURHRNX-UHFFFAOYSA-N	-2	0	354.844	2.781	1	0		FFAFRL
C[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])[P@@](=O)([O-])O	ZINC000013805057	211060507	/nfs/dbraw/zinc/06/05/07/211060507.db2.gz	AVUQOEJJLMBSNY-HZMBPMFUSA-N	-2	0	363.306	2.695	1	0		FFAFRL
Cc1cc2c(s1)S(=O)(=O)[N-]C([O-])=C2C(=O)Nc1ccc(Cl)cc1	ZINC000100999734	222259846	/nfs/dbraw/zinc/25/98/46/222259846.db2.gz	PQAWQRBUPJZTAX-UHFFFAOYSA-N	-2	0	370.839	2.867	1	0		FFAFRL
CCCCc1c([O-])c2cccnc2n(-c2ccc(O)c(C(=O)[O-])c2)c1=O	ZINC000100818273	222254250	/nfs/dbraw/zinc/25/42/50/222254250.db2.gz	TXUMUPMKPGNGBR-UHFFFAOYSA-N	-2	0	354.362	2.838	1	0		FFAFRL
O=C([O-])CC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)[O-]	ZINC000027763882	211473048	/nfs/dbraw/zinc/47/30/48/211473048.db2.gz	AGMDSLMPDGGGGP-KRWDZBQOSA-N	-2	0	355.390	2.578	1	0		FFAFRL
O=C([O-])c1cc2cc(-n3cc(-c4cccc(C(=O)[O-])c4)nn3)ccc2n1O	ZINC000112931521	222494738	/nfs/dbraw/zinc/49/47/38/222494738.db2.gz	YVRWVKIHZCCCTD-UHFFFAOYSA-N	-2	0	364.317	2.523	1	0		FFAFRL
O=P([O-])([O-])C(F)(F)c1ccc(S(=O)(=O)Nc2ccccc2)cc1	ZINC000049035437	221018020	/nfs/dbraw/zinc/01/80/20/221018020.db2.gz	WVGSDCFPLKZTPT-UHFFFAOYSA-N	-2	0	363.278	2.714	1	0		FFAFRL
O=C([O-])Cc1c2ccccc2n(Cc2cccc(C(=O)[O-])c2)c1C(=O)[O-]	ZINC000064559328	221147792	/nfs/dbraw/zinc/14/77/92/221147792.db2.gz	CWUWJMHHVJSCEO-UHFFFAOYSA-N	-3	0	353.330	2.713	1	0		FFAFRL
COc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccc(Cl)cc3)C2=O)cc1	ZINC000100404934	132232771	/nfs/dbraw/zinc/23/27/71/132232771.db2.gz	WVZMFFXUMIBHMK-CCEZHUSRSA-N	-2	0	372.764	2.901	2	0		FFAFRL
O=C([O-])CC[C@H](NC(=O)Sc1ccc(Br)cc1)C(=O)[O-]	ZINC000013795350	220095066	/nfs/dbraw/zinc/09/50/66/220095066.db2.gz	ASYRJGHHONBWCA-VIFPVBQESA-N	-2	0	362.201	2.569	1	0		FFAFRL
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccccc2)C1=O	ZINC000100404971	132232848	/nfs/dbraw/zinc/23/28/48/132232848.db2.gz	DORARILCRUGAFF-FOCLMDBBSA-N	-2	0	352.346	2.637	2	0		FFAFRL
CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C(C(=O)[O-])=C1C(=O)[O-]	ZINC000013553477	581098241	/nfs/dbraw/zinc/09/82/41/581098241.db2.gz	OKZJXWRODZEZBB-OAHLLOKOSA-N	-2	0	373.405	2.755	1	0		FFAFRL
Nc1nc(-c2ccc(P(=O)([O-])[O-])o2)c(Sc2ccccc2)s1	ZINC000066103546	205363538	/nfs/dbraw/zinc/36/35/38/205363538.db2.gz	QBSAAIPRTVAUJX-UHFFFAOYSA-N	-2	0	354.349	2.940	1	0		FFAFRL
O=C([O-])COC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1	ZINC000000885243	203960366	/nfs/dbraw/zinc/96/03/66/203960366.db2.gz	YDCIZKWYNIMQJI-OQSMONGASA-N	-2	0	354.358	2.512	2	0		FFAFRL
O=C([O-])CN1c2ccccc2CC[C@H](Sc2ccc(C(=O)[O-])cc2)C1=O	ZINC000053297258	205191988	/nfs/dbraw/zinc/19/19/88/205191988.db2.gz	HJCLATXFJKXQMB-INIZCTEOSA-N	-2	0	371.414	2.910	1	0		FFAFRL
CC(C)Cn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1c(Cl)ccc2N	ZINC000045285428	205119192	/nfs/dbraw/zinc/11/91/92/205119192.db2.gz	KHRFOVWWZXOPTG-UHFFFAOYSA-N	-2	0	369.745	2.991	1	0		FFAFRL
O=C([O-])C(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)[O-]	ZINC000049070768	208413402	/nfs/dbraw/zinc/41/34/02/208413402.db2.gz	PCAPBPMYBKTJCE-UHFFFAOYSA-N	-2	0	360.753	2.655	1	0		FFAFRL
O=C([O-])C(=O)N(c1cccc2ccc(O)cc21)c1cc(O)ccc1C(=O)[O-]	ZINC000043019097	208301556	/nfs/dbraw/zinc/30/15/56/208301556.db2.gz	GTXBZCKJDSDNMF-UHFFFAOYSA-N	-2	0	367.313	2.699	1	0		FFAFRL
O=C([O-])c1cc2c(cccc2-n2cc(-c3cccc(C(=O)[O-])c3)nn2)n1O	ZINC000112931282	209336666	/nfs/dbraw/zinc/33/66/66/209336666.db2.gz	MFUPOHGAQSPUSQ-UHFFFAOYSA-N	-2	0	364.317	2.523	1	0		FFAFRL
COc1ccc(-c2cc(NC(=O)NCCC(=O)[O-])c(C(=O)[O-])s2)cc1	ZINC000103291422	209252256	/nfs/dbraw/zinc/25/22/56/209252256.db2.gz	YZGNAFUVJNRWHA-UHFFFAOYSA-N	-2	0	364.379	2.718	1	0		FFAFRL
CC(C)Cn1c2ccc(Cl)c(N)c2nc1-c1ccc(P(=O)([O-])[O-])o1	ZINC000045315182	208328826	/nfs/dbraw/zinc/32/88/26/208328826.db2.gz	NLMLWNQVPDVGOC-UHFFFAOYSA-N	-2	0	369.745	2.991	1	0		FFAFRL
O=C([O-])CC(=O)N[C@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000026508110	211448291	/nfs/dbraw/zinc/44/82/91/211448291.db2.gz	OOAVQQRJDWPIDS-ZWKOTPCHSA-N	-2	0	369.417	2.522	1	0		FFAFRL
O=C([O-])C[C@@](O)(CSCCc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758079	211058353	/nfs/dbraw/zinc/05/83/53/211058353.db2.gz	FUWFIKKYXNAMBY-CYBMUJFWSA-N	-2	0	353.223	2.560	1	0		FFAFRL
CCCCOC(=O)[C@@H]1C=C(C(=O)[O-])c2cccc(C(=O)CC(=O)[O-])c2C1	ZINC000103587158	291058895	/nfs/dbraw/zinc/05/88/95/291058895.db2.gz	ICXRSMFOBZJOEB-YAFRSCOQSA-N	-2	0	360.362	2.654	1	0	biogenic,in-vitro	FFAFRL
O=C([O-])c1ccccc1[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)Cc1ccccc1	ZINC000071317679	221341795	/nfs/dbraw/zinc/34/17/95/221341795.db2.gz	LYQBVIOEFCSPHI-DOTOQJQBSA-N	-2	0	371.414	2.655	1	0		FFAFRL
O=C([O-])c1ccc(-c2cc(C(=O)[O-])c3cnn(Cc4ccncc4)c3n2)cc1	ZINC000095584488	221963974	/nfs/dbraw/zinc/96/39/74/221963974.db2.gz	WSIYNWLKUZHEOF-UHFFFAOYSA-N	-2	0	374.356	2.938	1	0		FFAFRL
COc1ccc(-c2cc(NC(=O)N[C@@H](C)C(=O)[O-])c(C(=O)[O-])s2)cc1	ZINC000103291424	222332142	/nfs/dbraw/zinc/33/21/42/222332142.db2.gz	VCXKNUULAUUNCH-QMMMGPOBSA-N	-2	0	364.379	2.717	1	0		FFAFRL
O=C([O-])CSc1nc2sc3c(c2c(SCC(=O)[O-])n1)CCCC3	ZINC000002180946	210075917	/nfs/dbraw/zinc/07/59/17/210075917.db2.gz	DVWVPAHKRSITLY-UHFFFAOYSA-N	-2	0	370.477	2.924	1	0		FFAFRL
O=C([O-])C[C@@](O)(CSCCCc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758084	211058929	/nfs/dbraw/zinc/05/89/29/211058929.db2.gz	ITLFLRQRHMHRIQ-CQSZACIVSA-N	-2	0	367.250	2.950	1	0		FFAFRL
O=C([O-])CC(=O)N[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026508105	211448414	/nfs/dbraw/zinc/44/84/14/211448414.db2.gz	OOAVQQRJDWPIDS-MSOLQXFVSA-N	-2	0	369.417	2.522	1	0		FFAFRL
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccc(C)cc2)C1=O	ZINC000100404979	132232812	/nfs/dbraw/zinc/23/28/12/132232812.db2.gz	ROCBOALUKPLHFC-MSUUIHNZSA-N	-2	0	366.373	2.946	2	0		FFAFRL
O=C([O-])c1ccccc1[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)Cc1ccccc1	ZINC000071317680	221342928	/nfs/dbraw/zinc/34/29/28/221342928.db2.gz	LYQBVIOEFCSPHI-RDJZCZTQSA-N	-2	0	371.414	2.655	1	0		FFAFRL
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccccc2)C1=O	ZINC000100404974	132232822	/nfs/dbraw/zinc/23/28/22/132232822.db2.gz	DORARILCRUGAFF-NXVVXOECSA-N	-2	0	352.346	2.637	2	0		FFAFRL
CC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)([O-])[O-])o2)cc1	ZINC000066112057	221241271	/nfs/dbraw/zinc/24/12/71/221241271.db2.gz	KDKMSGVVVBTEHY-UHFFFAOYSA-N	-2	0	364.319	2.658	1	0		FFAFRL
COc1ccc(-c2cc(NC(=O)N[C@H](C)C(=O)[O-])c(C(=O)[O-])s2)cc1	ZINC000103292708	222332693	/nfs/dbraw/zinc/33/26/93/222332693.db2.gz	VCXKNUULAUUNCH-MRVPVSSYSA-N	-2	0	364.379	2.717	1	0		FFAFRL