smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000019202633	376001699	/nfs/dbraw/zinc/00/16/99/376001699.db2.gz	FCKYPQBAHLOOJQ-NXEZZACHSA-N	-3	0	346.336	-0.760	50	0		EBAARL
O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	ZINC000003871689	304216896	/nfs/dbraw/zinc/21/68/96/304216896.db2.gz	YDSWCNNOKPMOTP-UHFFFAOYSA-N	-6	0	342.168	-0.124	50	0	in-vivo	EBAARL
Cn1nc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c2ccccc2c1=O	ZINC000014162567	379538221	/nfs/dbraw/zinc/53/82/21/379538221.db2.gz	UHCCXGUSEBAISO-JTQLQIEISA-N	-2	0	333.300	-0.019	50	0		EBAARL
O=C([O-])CC[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)[O-]	ZINC000009420942	379995579	/nfs/dbraw/zinc/99/55/79/379995579.db2.gz	KVHICSMXAHGHTP-JTQLQIEISA-N	-2	0	333.300	-0.100	50	0		EBAARL
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000013538980	381568502	/nfs/dbraw/zinc/56/85/02/381568502.db2.gz	KHWCHTKSEGGWEX-QYNIQEEDSA-N	-2	0	331.225	-0.834	50	0	in-vitro	EBAARL
O=C([O-])CSCC(=O)OCCOC(=O)CSCC(=O)[O-]	ZINC000004583005	210225841	/nfs/dbraw/zinc/22/58/41/210225841.db2.gz	WPNGSDYGABZCPU-UHFFFAOYSA-N	-2	0	326.348	-0.292	50	0		EBAARL
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(=O)[O-])[C@H]2SC1	ZINC000004027991	201360128	/nfs/dbraw/zinc/36/01/28/201360128.db2.gz	KFAZOAVBYQAACA-BXKDBHETSA-N	-2	0	328.346	0.000	50	0	biogenic	EBAARL
COC(=O)c1[n-][nH]c2c(O)n(-c3cc(OC)ccc3OC)c(=O)c1-2	ZINC000004852585	376711938	/nfs/dbraw/zinc/71/19/38/376711938.db2.gz	NQGHPPCPHMBYPL-WDEREUQCSA-N	-2	0	333.300	-0.306	50	0		EBAARL
O=C([O-])C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)[O-]	ZINC000002213833	380096726	/nfs/dbraw/zinc/09/67/26/380096726.db2.gz	WGWIKBNIWMCCCB-JTQLQIEISA-N	-2	0	334.288	-0.774	50	0		EBAARL
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)([O-])[O-])O1	ZINC000003869813	375894723	/nfs/dbraw/zinc/89/47/23/375894723.db2.gz	KHWCHTKSEGGWEX-ACZMJKKPSA-N	-2	0	331.225	-0.834	50	0		EBAARL
O=C([O-])CC[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)[O-]	ZINC000025108539	202127512	/nfs/dbraw/zinc/12/75/12/202127512.db2.gz	KVHICSMXAHGHTP-SNVBAGLBSA-N	-2	0	333.300	-0.100	50	0		EBAARL
O=C([O-])CC[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)[O-]	ZINC000002136133	201525088	/nfs/dbraw/zinc/52/50/88/201525088.db2.gz	UNUYMHYSQOXKRD-NSHDSACASA-N	-2	0	333.300	-0.169	50	0	biogenic	EBAARL
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000003191873	379688269	/nfs/dbraw/zinc/68/82/69/379688269.db2.gz	YCQPOUTZVMDYKB-UHFFFAOYSA-N	-2	0	330.318	-0.195	50	0		EBAARL
CCO[C@H]1C[C@@](NC(=O)c2cnc([O-])n(C)c2=O)(C(=O)[O-])C1(C)C	ZINC000262829543	286505765	/nfs/dbraw/zinc/50/57/65/286505765.db2.gz	RFSABQLNGHIIKC-BJOHPYRUSA-N	-2	0	339.348	-0.126	50	0		EBAARL
Cc1nc(CN2CCN(C(=O)Cc3nnn[n-]3)C[C@@H](C(=O)[O-])C2)co1	ZINC000097594707	219037167	/nfs/dbraw/zinc/03/71/67/219037167.db2.gz	KOOZLJGWWBAMAO-JTQLQIEISA-N	-2	0	349.351	-0.916	50	0		EBAARL
CCN1C[C@@]2(C(=O)[O-])CN(C(=O)CCc3cc(=O)[n-]o3)C[C@H]2C1=O	ZINC000072453726	216241123	/nfs/dbraw/zinc/24/11/23/216241123.db2.gz	ONVBWIVEAQZLSX-ZUZCIYMTSA-N	-2	0	337.332	-0.296	50	0		EBAARL
O=C([O-])CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)[O-]	ZINC000011867197	211261218	/nfs/dbraw/zinc/26/12/18/211261218.db2.gz	MVRQBONZZWUACJ-NSHDSACASA-N	-2	0	348.315	-0.384	50	0		EBAARL
O=C([O-])C[C@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000002128374	209821951	/nfs/dbraw/zinc/82/19/51/209821951.db2.gz	JDRQCDHGOITSPK-JTQLQIEISA-N	-2	0	349.299	-0.876	50	0	biogenic	EBAARL
O=C([O-])[C@H]1CCCN1C(=O)Cn1cc(Br)c(=O)[nH]c1=O	ZINC000269079509	377068452	/nfs/dbraw/zinc/06/84/52/377068452.db2.gz	CRKSRIGFADEAOX-SSDOTTSWSA-N	-2	0	346.137	-0.213	50	0		EBAARL
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O)([O-])[O-])O1	ZINC000001532626	381590265	/nfs/dbraw/zinc/59/02/65/381590265.db2.gz	KHWCHTKSEGGWEX-VQVTYTSYSA-N	-2	0	331.225	-0.834	50	0	in-vitro	EBAARL
O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000004261886	210153815	/nfs/dbraw/zinc/15/38/15/210153815.db2.gz	YGDVXSDNEFDTGV-UHFFFAOYSA-N	-2	0	348.352	-0.511	50	0		EBAARL
Cc1nc(CN2CCN(C(=O)Cc3nnn[n-]3)C[C@H](C(=O)[O-])C2)co1	ZINC000097594706	219037638	/nfs/dbraw/zinc/03/76/38/219037638.db2.gz	KOOZLJGWWBAMAO-SNVBAGLBSA-N	-2	0	349.351	-0.916	50	0		EBAARL
NS(=O)(=O)c1ccccc1C(=O)NN=C(CCC(=O)[O-])C(=O)[O-]	ZINC000254758154	649984470	/nfs/dbraw/zinc/98/44/70/649984470.db2.gz	DYGQSRYSYLCKQT-UHFFFAOYSA-N	-2	0	343.317	-0.631	50	0		EBAARL
O=C([O-])CCNC(=O)C(F)(F)C(F)(F)C(=O)NCCC(=O)[O-]	ZINC000003152645	209970992	/nfs/dbraw/zinc/97/09/92/209970992.db2.gz	TUPZZOHKVPUVME-UHFFFAOYSA-N	-2	0	332.206	-0.561	50	0		EBAARL
O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000019798475	212069998	/nfs/dbraw/zinc/06/99/98/212069998.db2.gz	FCKYPQBAHLOOJQ-UWVGGRQHSA-N	-3	0	346.336	-0.760	50	0		EBAARL
O=C([O-])[C@H]1CCN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)C1	ZINC000269206711	377066639	/nfs/dbraw/zinc/06/66/39/377066639.db2.gz	UJRDNFOCYXQGQL-LURJTMIESA-N	-2	0	346.137	-0.356	50	0		EBAARL
O=C([O-])C[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)[O-]	ZINC000002337049	379137685	/nfs/dbraw/zinc/13/76/85/379137685.db2.gz	REKIKUCFIGFNSI-LURJTMIESA-N	-2	0	331.331	-0.103	50	0		EBAARL
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000013538982	381568655	/nfs/dbraw/zinc/56/86/55/381568655.db2.gz	KHWCHTKSEGGWEX-XVMARJQXSA-N	-2	0	331.225	-0.834	50	0	in-vitro	EBAARL
CCCSc1nc(=NC(=O)Cn2[n-]c(=O)ccc2=O)s[n-]1	ZINC000009336453	211069461	/nfs/dbraw/zinc/06/94/61/211069461.db2.gz	QNJMKNZWJOJDRF-UHFFFAOYSA-N	-2	0	327.391	-0.049	50	0		EBAARL
CCO[C@H]1C[C@](NC(=O)c2cnc([O-])n(C)c2=O)(C(=O)[O-])C1(C)C	ZINC000262829548	154248947	/nfs/dbraw/zinc/24/89/47/154248947.db2.gz	RFSABQLNGHIIKC-VFZGTOFNSA-N	-2	0	339.348	-0.126	50	0		EBAARL
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCCC(=O)[O-])[C@H]2SC1	ZINC000004384947	210184699	/nfs/dbraw/zinc/18/46/99/210184699.db2.gz	KFAZOAVBYQAACA-JOYOIKCWSA-N	-2	0	328.346	0.000	50	0		EBAARL
O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000019202636	304066078	/nfs/dbraw/zinc/06/60/78/304066078.db2.gz	FCKYPQBAHLOOJQ-AOOOYVTPSA-N	-3	0	346.336	-0.760	50	0		EBAARL
O=C([O-])[C@@H]1CCN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)C1	ZINC000269206712	377068091	/nfs/dbraw/zinc/06/80/91/377068091.db2.gz	UJRDNFOCYXQGQL-ZCFIWIBFSA-N	-2	0	346.137	-0.356	50	0		EBAARL
Cn1nc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c2ccccc2c1=O	ZINC000014162570	379538944	/nfs/dbraw/zinc/53/89/44/379538944.db2.gz	UHCCXGUSEBAISO-SNVBAGLBSA-N	-2	0	333.300	-0.019	50	0		EBAARL
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(=O)[O-])[C@@H]2SC1	ZINC000004384946	210184952	/nfs/dbraw/zinc/18/49/52/210184952.db2.gz	KFAZOAVBYQAACA-SKDRFNHKSA-N	-2	0	328.346	0.000	50	0		EBAARL
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCCC(=O)[O-])[C@@H]2SC1	ZINC000002101897	209819497	/nfs/dbraw/zinc/81/94/97/209819497.db2.gz	KFAZOAVBYQAACA-CABZTGNLSA-N	-2	0	328.346	0.000	50	0		EBAARL
O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	ZINC000022576322	212308028	/nfs/dbraw/zinc/30/80/28/212308028.db2.gz	KWYJDIUEHHCHCZ-UHFFFAOYSA-N	-3	0	348.352	-0.511	50	0		EBAARL
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000013522804	375974058	/nfs/dbraw/zinc/97/40/58/375974058.db2.gz	PHNGFPPXDJJADG-RRKCRQDMSA-N	-2	0	332.209	-0.710	50	0	endogenous,in-man	EBAARL
O=C([O-])CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)[O-]	ZINC000002340494	379141191	/nfs/dbraw/zinc/14/11/91/379141191.db2.gz	RDUWCBAWUHFGHR-JTQLQIEISA-N	-2	0	334.288	-0.774	50	0		EBAARL
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000001713574	375877591	/nfs/dbraw/zinc/87/75/91/375877591.db2.gz	KHWCHTKSEGGWEX-RRKCRQDMSA-N	-2	0	331.225	-0.834	50	0	endogenous,in-man	EBAARL
O=C([O-])C[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)[O-]	ZINC000002337050	379137379	/nfs/dbraw/zinc/13/73/79/379137379.db2.gz	REKIKUCFIGFNSI-ZCFIWIBFSA-N	-2	0	331.331	-0.103	50	0		EBAARL
CCO[C@@H]1C[C@](NC(=O)c2cnc([O-])n(C)c2=O)(C(=O)[O-])C1(C)C	ZINC000262829545	154248734	/nfs/dbraw/zinc/24/87/34/154248734.db2.gz	RFSABQLNGHIIKC-PSLIRLAXSA-N	-2	0	339.348	-0.126	50	0		EBAARL
CCO[C@@H]1C[C@@](NC(=O)c2cnc([O-])n(C)c2=O)(C(=O)[O-])C1(C)C	ZINC000262829547	286309696	/nfs/dbraw/zinc/30/96/96/286309696.db2.gz	RFSABQLNGHIIKC-RFAUZJTJSA-N	-2	0	339.348	-0.126	50	0		EBAARL