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-])C[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)[O-]	ZINC000002128162	180911345	/nfs/dbraw/zinc/91/13/45/180911345.db2.gz	JKPOWQGLUSUQGY-JTQLQIEISA-N	-2	0	319.273	-0.559	50	0	biogenic	DBAARL
O=C([O-])[C@H]1[C@H]2[C@@H]([C@@H]1C(=O)[O-])[C@H]1C=C[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000257358829	304212077	/nfs/dbraw/zinc/21/20/77/304212077.db2.gz	WQTLHUWYZRQEJF-RDRUWLKNSA-N	-4	0	310.258	-0.149	50	0		DBAARL
Cc1cn([C@@H]2CC[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000001610272	381101599	/nfs/dbraw/zinc/10/15/99/381101599.db2.gz	WVNRRNJFRREKAR-SFYZADRCSA-N	-2	0	306.211	-0.368	50	0		DBAARL
O=C([O-])c1cccc(S(=O)(=O)N2CCN[C@H](C(=O)[O-])C2)c1	ZINC000071771429	304265044	/nfs/dbraw/zinc/26/50/44/304265044.db2.gz	CMTNDXPGBBZWEE-JTQLQIEISA-N	-2	0	314.319	-0.568	50	0		DBAARL
Cc1[nH][nH]c(=O)c1CC(=O)N1CCc2c(c(C(=O)[O-])nn2C)C1	ZINC000426563459	257246399	/nfs/dbraw/zinc/24/63/99/257246399.db2.gz	OHAUTTZRYUAJTC-UHFFFAOYSA-N	-2	0	319.321	-0.017	50	0		DBAARL
O=P1([O-])NP(=O)([O-])NP(=O)([O-])NP(=O)([O-])N1	ZINC000328579960	336226330	/nfs/dbraw/zinc/22/63/30/336226330.db2.gz	ZIEFFJIFLJRGPG-UHFFFAOYSA-N	-4	0	315.980	-0.999	50	0		DBAARL
O=C1[N-]C(=O)[C@](O)(c2c([O-])c3ccccc3oc2=O)C(=O)N1	ZINC000008764859	382667444	/nfs/dbraw/zinc/66/74/44/382667444.db2.gz	DJEQCVNTEYKHSE-UHFFFAOYSA-N	-2	0	304.214	-0.108	50	0	biogenic	DBAARL
C[C@@](O)(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])CC(=O)[O-]	ZINC000008216889	374292592	/nfs/dbraw/zinc/29/25/92/374292592.db2.gz	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	-3	0	308.116	-0.172	50	0	endogenous,in-man	DBAARL
COc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000000091167	180689879	/nfs/dbraw/zinc/68/98/79/180689879.db2.gz	PWOHLNQUNYXWPV-UHFFFAOYSA-N	-2	0	303.292	-0.145	50	0		DBAARL
O=C([O-])CS(=O)(=O)CC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000005673008	181270067	/nfs/dbraw/zinc/27/00/67/181270067.db2.gz	HIKRQJNQWJMEIZ-UHFFFAOYSA-N	-2	0	301.276	-0.177	50	0		DBAARL
O=C([O-])[C@@H]1[C@H]2[C@@H]([C@@H]1C(=O)[O-])[C@H]1C=C[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000257358830	304162477	/nfs/dbraw/zinc/16/24/77/304162477.db2.gz	WQTLHUWYZRQEJF-YTAQVTJYSA-N	-4	0	310.258	-0.149	50	0		DBAARL
C[C@](O)(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])CC(=O)[O-]	ZINC000012495398	374343767	/nfs/dbraw/zinc/34/37/67/374343767.db2.gz	SIGQQUBJQXSAMW-LURJTMIESA-N	-4	0	308.116	-0.172	50	0	endogenous,in-man	DBAARL
C[C@H](N1CCN([C@H](C)S(=O)(=O)[O-])CC1)S(=O)(=O)[O-]	ZINC000059710938	184140183	/nfs/dbraw/zinc/14/01/83/184140183.db2.gz	XWGRYGKFRRLUQQ-OCAPTIKFSA-N	-2	0	302.374	-0.928	50	0		DBAARL
O=C(COc1ccccc1P(=O)([O-])[O-])N1CCOCC1	ZINC000009305381	382691660	/nfs/dbraw/zinc/69/16/60/382691660.db2.gz	CPKKWKJNKGRJJU-UHFFFAOYSA-N	-2	0	301.235	-0.273	50	0		DBAARL
Nc1nonc1-n1nnc(C(=O)[O-])c1CSCC(=O)[O-]	ZINC000021147033	303506878	/nfs/dbraw/zinc/50/68/78/303506878.db2.gz	BZWJXEJFUSIWKR-UHFFFAOYSA-N	-2	0	300.256	-0.752	50	0		DBAARL
O=C([O-])CNS(=O)(=O)c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000003308180	181003095	/nfs/dbraw/zinc/00/30/95/181003095.db2.gz	VAHXRLLSFITWKB-UHFFFAOYSA-N	-3	0	303.248	-0.554	50	0		DBAARL
O=C([O-])Cn1c2sc3c(c2c(=O)n(CC(=O)[O-])c1=O)CCC3	ZINC000006760003	181384629	/nfs/dbraw/zinc/38/46/29/181384629.db2.gz	QKBIMXMYAVVUTG-UHFFFAOYSA-N	-2	0	324.314	-0.117	50	0		DBAARL
Cc1ncc(CO)c([C@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)c1O	ZINC000002130263	375310013	/nfs/dbraw/zinc/31/00/13/375310013.db2.gz	KLRREKPIQIQROK-JOYOIKCWSA-N	-2	0	304.306	-0.001	50	0		DBAARL
C[C@H](N1CCN([C@@H](C)S(=O)(=O)[O-])CC1)S(=O)(=O)[O-]	ZINC000059710939	184140223	/nfs/dbraw/zinc/14/02/23/184140223.db2.gz	XWGRYGKFRRLUQQ-HTQZYQBOSA-N	-2	0	302.374	-0.928	50	0		DBAARL
O=C1N=CN=C([O-])C1C(c1cccnc1)C1C(=O)N=CN=C1[O-]	ZINC000008691865	382666081	/nfs/dbraw/zinc/66/60/81/382666081.db2.gz	XAUODVYPMWCWDM-UHFFFAOYSA-N	-2	0	313.273	-0.160	50	0		DBAARL
Cn1nnc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)n1	ZINC000127101135	374337383	/nfs/dbraw/zinc/33/73/83/374337383.db2.gz	BBMMXAVBIPIHEJ-UHFFFAOYSA-N	-2	0	301.259	-0.152	50	0		DBAARL
CC1(C)O[C@@H]2O[C@H]([C@H](COC(=O)[O-])OC(=O)[O-])[C@H](O)[C@@H]2O1	ZINC000252640382	381617854	/nfs/dbraw/zinc/61/78/54/381617854.db2.gz	YSPLSECWYOMSIS-RLMOJYMMSA-N	-2	0	308.239	-0.019	50	0		DBAARL
O=C([O-])CC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)[O-]	ZINC000013541489	544685686	/nfs/dbraw/zinc/68/56/86/544685686.db2.gz	DYADNVDBGRYTHF-JTQLQIEISA-N	-2	0	308.290	-0.149	50	0		DBAARL
O=c1[n-]nnn1-c1ccc([N-]S(=O)(=O)c2cn[nH]c2)cc1	ZINC000195505723	201396858	/nfs/dbraw/zinc/39/68/58/201396858.db2.gz	CJEAYJWCCDBJBS-UHFFFAOYSA-N	-2	0	307.295	-0.521	50	0		DBAARL
Cc1cn([C@@H]2CC[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000001610270	381100661	/nfs/dbraw/zinc/10/06/61/381100661.db2.gz	WVNRRNJFRREKAR-YUMQZZPRSA-N	-2	0	306.211	-0.368	50	0		DBAARL
CC1(C)O[C@@H]2[C@@H](O)[C@@H]([C@H](COC(=O)[O-])OC(=O)[O-])O[C@H]2O1	ZINC000252640384	381618324	/nfs/dbraw/zinc/61/83/24/381618324.db2.gz	YSPLSECWYOMSIS-TXXZRHAASA-N	-2	0	308.239	-0.019	50	0		DBAARL
Cn1nnc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2F)n1	ZINC000127109352	544484156	/nfs/dbraw/zinc/48/41/56/544484156.db2.gz	JYZISYWENCYUNM-UHFFFAOYSA-N	-2	0	301.259	-0.152	50	0		DBAARL
O=C([O-])/C=C/C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)/C=C/C(=O)[O-]	ZINC000004526153	181120110	/nfs/dbraw/zinc/12/01/10/181120110.db2.gz	ACOTWFMIADRKKI-NISHSBGLSA-N	-2	0	310.306	-0.188	50	0		DBAARL
Cc1ncc(CO)c([C@@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)c1O	ZINC000002130261	375309282	/nfs/dbraw/zinc/30/92/82/375309282.db2.gz	KLRREKPIQIQROK-CABZTGNLSA-N	-2	0	304.306	-0.001	50	0		DBAARL
NC1=NC(=O)[N-]C(=O)C1=NNc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000245284461	382680000	/nfs/dbraw/zinc/68/00/00/382680000.db2.gz	RXULXQPSMKQUQZ-UHFFFAOYSA-N	-3	0	319.233	-0.338	50	0		DBAARL
O=C([O-])CC[C@@H](NC(=O)CNC(=O)c1ccccc1)C(=O)[O-]	ZINC000059902255	544692410	/nfs/dbraw/zinc/69/24/10/544692410.db2.gz	DYADNVDBGRYTHF-SNVBAGLBSA-N	-2	0	308.290	-0.149	50	0		DBAARL
Cc1cc2ncc(C(=O)N3CCOC[C@@H]3CC(=O)[O-])c(=O)n2[n-]1	ZINC000105585025	803804973	/nfs/dbraw/zinc/80/49/73/803804973.db2.gz	RPLBFTNYYHUEPH-VIFPVBQESA-N	-2	0	320.305	-0.353	50	0		DBAARL
O=C([O-])[C@@H]1[C@@H](C(=O)[O-])[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000257358828	304155371	/nfs/dbraw/zinc/15/53/71/304155371.db2.gz	WQTLHUWYZRQEJF-KTAYFMQGSA-N	-4	0	310.258	-0.149	50	0		DBAARL
CS(=O)(=O)N1C[C@@H](C(=O)[O-])Oc2ccc(CC(=O)[O-])cc21	ZINC000005720554	374275399	/nfs/dbraw/zinc/27/53/99/374275399.db2.gz	BQUSGSXHTVPEIF-JTQLQIEISA-N	-2	0	315.303	-0.075	50	0		DBAARL
Cc1cn([C@H]2CC[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000001610271	381102077	/nfs/dbraw/zinc/10/20/77/381102077.db2.gz	WVNRRNJFRREKAR-HTQZYQBOSA-N	-2	0	306.211	-0.368	50	0		DBAARL
COC(=O)c1[n-][nH]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100060718	374883452	/nfs/dbraw/zinc/88/34/52/374883452.db2.gz	IEINDEWOWMUUOD-ZJUUUORDSA-N	-2	0	303.274	-0.315	50	0		DBAARL
COC(=O)c1[n-][nH]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100060726	374883631	/nfs/dbraw/zinc/88/36/31/374883631.db2.gz	IEINDEWOWMUUOD-VHSXEESVSA-N	-2	0	303.274	-0.315	50	0		DBAARL
Cc1cc2ncc(C(=O)N3CCOC[C@H]3CC(=O)[O-])c(=O)n2[n-]1	ZINC000105585028	803804826	/nfs/dbraw/zinc/80/48/26/803804826.db2.gz	RPLBFTNYYHUEPH-SECBINFHSA-N	-2	0	320.305	-0.353	50	0		DBAARL
O=C([O-])C[C@@H](C(=O)[O-])S(=O)(=O)Cc1ccc(C(=O)[O-])o1	ZINC000006222035	304073299	/nfs/dbraw/zinc/07/32/99/304073299.db2.gz	RWUKFMZGHOPPRT-ZETCQYMHSA-N	-3	0	306.248	-0.180	50	0		DBAARL
CC1(C)O[C@@H]2O[C@H]([C@H](COC(=O)[O-])OC(=O)[O-])[C@@H](O)[C@@H]2O1	ZINC000252640383	381617030	/nfs/dbraw/zinc/61/70/30/381617030.db2.gz	YSPLSECWYOMSIS-SHGPDSBTSA-N	-2	0	308.239	-0.019	50	0		DBAARL
O=C([O-])C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)[O-]	ZINC000025076854	392381156	/nfs/dbraw/zinc/38/11/56/392381156.db2.gz	FPYTYHKUTSPICW-SNVBAGLBSA-N	-2	0	319.273	-0.490	50	0		DBAARL
O=C([O-])c1cccc(S(=O)(=O)N2CCN[C@@H](C(=O)[O-])C2)c1	ZINC000071771431	563500236	/nfs/dbraw/zinc/50/02/36/563500236.db2.gz	CMTNDXPGBBZWEE-SNVBAGLBSA-N	-2	0	314.319	-0.568	50	0		DBAARL
COC(=O)c1[n-][nH]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100060722	374884807	/nfs/dbraw/zinc/88/48/07/374884807.db2.gz	IEINDEWOWMUUOD-UWVGGRQHSA-N	-2	0	303.274	-0.315	50	0		DBAARL
C[C@@H](N1CCN([C@H](C)S(=O)(=O)[O-])CC1)S(=O)(=O)[O-]	ZINC000059710940	184140059	/nfs/dbraw/zinc/14/00/59/184140059.db2.gz	XWGRYGKFRRLUQQ-YUMQZZPRSA-N	-2	0	302.374	-0.928	50	0		DBAARL
O=C([O-])CNC(=O)CN1C(=O)c2ccc(C(=O)[O-])cc2C1=O	ZINC000002287851	382332067	/nfs/dbraw/zinc/33/20/67/382332067.db2.gz	DDUYJGWCLGNKIT-UHFFFAOYSA-N	-2	0	306.230	-0.818	50	0		DBAARL
O=C([O-])C[C@H](C(=O)[O-])S(=O)(=O)Cc1ccc(C(=O)[O-])o1	ZINC000006222036	181320999	/nfs/dbraw/zinc/32/09/99/181320999.db2.gz	RWUKFMZGHOPPRT-SSDOTTSWSA-N	-3	0	306.248	-0.180	50	0		DBAARL
O=C([O-])C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)[O-]	ZINC000013682064	181878646	/nfs/dbraw/zinc/87/86/46/181878646.db2.gz	FPYTYHKUTSPICW-JTQLQIEISA-N	-2	0	319.273	-0.490	50	0		DBAARL
O=C([O-])c1ccc(NC(=O)CSc2n[nH]c(=O)[n-]c2=O)cc1	ZINC000003274602	377860469	/nfs/dbraw/zinc/86/04/69/377860469.db2.gz	NNVCPSGPLJNJIS-UHFFFAOYSA-N	-2	0	322.302	-0.113	50	0		DBAARL
CC1(C)O[C@@H]2[C@H](O)[C@@H]([C@H](COC(=O)[O-])OC(=O)[O-])O[C@H]2O1	ZINC000252640385	381616991	/nfs/dbraw/zinc/61/69/91/381616991.db2.gz	YSPLSECWYOMSIS-WCMLQCRESA-N	-2	0	308.239	-0.019	50	0		DBAARL
CS(=O)(=O)N1C[C@H](C(=O)[O-])Oc2ccc(CC(=O)[O-])cc21	ZINC000005720551	295524115	/nfs/dbraw/zinc/52/41/15/295524115.db2.gz	BQUSGSXHTVPEIF-SNVBAGLBSA-N	-2	0	315.303	-0.075	50	0		DBAARL
O=C([O-])/C=C/C(=O)N[C@@H]1CCCC[C@H]1NC(=O)/C=C/C(=O)[O-]	ZINC000004526154	181120139	/nfs/dbraw/zinc/12/01/39/181120139.db2.gz	ACOTWFMIADRKKI-PKVXPVJZSA-N	-2	0	310.306	-0.188	50	0		DBAARL
O=C([O-])/C=C/C(=O)N[C@H]1CCCC[C@@H]1NC(=O)/C=C/C(=O)[O-]	ZINC000000859421	374238056	/nfs/dbraw/zinc/23/80/56/374238056.db2.gz	ACOTWFMIADRKKI-HXEMQSDVSA-N	-2	0	310.306	-0.188	50	0		DBAARL
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000257358827	304209863	/nfs/dbraw/zinc/20/98/63/304209863.db2.gz	WQTLHUWYZRQEJF-BNGJREEGSA-N	-4	0	310.258	-0.149	50	0		DBAARL