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](C(=O)[O-])N(C(=O)c1cnc([O-])n(C)c1=O)C1CC1	ZINC000262676815	295797956	/nfs/dbraw/zinc/79/79/56/295797956.db2.gz	YPXFLFVBUNIBCH-LURJTMIESA-N	-2	0	281.268	-0.436	50	0		CBAARL
C[C@]([NH3+])(CC[P@@](=O)([O-])CCC(=O)[O-])C(=O)[O-]	ZINC000002139752	351307831	/nfs/dbraw/zinc/30/78/31/351307831.db2.gz	LBKZWQXMXIQPBZ-QMMMGPOBSA-N	-2	0	253.191	-0.076	50	0		CBAARL
O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c(O)cc1O	ZINC000034049542	351383377	/nfs/dbraw/zinc/38/33/77/351383377.db2.gz	VWXVJYKCCPSYRD-UHFFFAOYSA-N	-2	0	270.240	-0.409	50	0		CBAARL
O=C([O-])[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	ZINC000004962637	304138181	/nfs/dbraw/zinc/13/81/81/304138181.db2.gz	ZPAKUZKMGJJMAA-KAZBKCHUSA-N	-4	0	260.198	-0.417	50	0		CBAARL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	ZINC000002565441	304145546	/nfs/dbraw/zinc/14/55/46/304145546.db2.gz	ZPAKUZKMGJJMAA-FBXFSONDSA-N	-4	0	260.198	-0.417	50	0		CBAARL
Nc1cc(S(=O)(=O)[O-])c(N)cc1S(=O)(=O)[O-]	ZINC000005425263	170098056	/nfs/dbraw/zinc/09/80/56/170098056.db2.gz	VOPSFYWMOIKYEM-UHFFFAOYSA-N	-2	0	268.272	-0.656	50	0		CBAARL
COCc1nn2c([n-]1)nc(C)c(CCC(=O)[O-])c2=O	ZINC000020153858	171038276	/nfs/dbraw/zinc/03/82/76/171038276.db2.gz	IAWJEVIMAAERBL-UHFFFAOYSA-N	-2	0	266.257	-0.110	50	0		CBAARL
Cc1c(S(=O)(=O)[N-]c2cnn(C)c2C(=O)[O-])cnn1C	ZINC000555624527	334485492	/nfs/dbraw/zinc/48/54/92/334485492.db2.gz	RJMLKJVFZSTFNM-UHFFFAOYSA-N	-2	0	299.312	-0.039	50	0		CBAARL
O=C([O-])CN(CC(=O)[O-])S(=O)(=O)c1ccc(F)cc1	ZINC000000091164	351298169	/nfs/dbraw/zinc/29/81/69/351298169.db2.gz	SGQDSDPMMQGMCK-UHFFFAOYSA-N	-2	0	291.256	-0.014	50	0		CBAARL
O=C1c2ccccc2[C@@]2(O)[N-]c3nonc3[N-][C@@]12O	ZINC000000501805	351301058	/nfs/dbraw/zinc/30/10/58/351301058.db2.gz	UIFBJVCAAGSLSA-WDEREUQCSA-N	-2	0	260.209	-0.363	50	0		CBAARL
O=C([O-])CC[C@@](CC(=O)[O-])(C(=O)[O-])[P@](=O)([O-])O	ZINC000001850483	351306564	/nfs/dbraw/zinc/30/65/64/351306564.db2.gz	SZHQPBJEOCHCKM-SSDOTTSWSA-N	-4	0	270.130	-0.673	50	0		CBAARL
Nc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1O	ZINC000001847774	351306806	/nfs/dbraw/zinc/30/68/06/351306806.db2.gz	HTYRTGGIOAMLRR-UHFFFAOYSA-N	-2	0	269.256	-0.532	50	0		CBAARL
COC(=O)[C@H]([C@H](C(=O)OC)[P@@H](=O)[O-])[PH](=O)[O-]	ZINC000015188644	351340525	/nfs/dbraw/zinc/34/05/25/351340525.db2.gz	BPYIRXBRBUWDRR-ZXZARUISSA-N	-2	0	274.102	-0.996	50	0		CBAARL
O=C([O-])[C@@H]1C([C@@H]2[C@@H](C(=O)[O-])[C@H]2C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000254490364	352384069	/nfs/dbraw/zinc/38/40/69/352384069.db2.gz	JXLRTYFTKJPHKN-FVBQMBJLSA-N	-4	0	258.182	-0.951	50	0		CBAARL
Cc1cc(C(=O)N[C@H](C)C(=O)[O-])[nH]c2nc(=O)[n-]c(=O)c1-2	ZINC000262725181	352431572	/nfs/dbraw/zinc/43/15/72/352431572.db2.gz	YMZBWEHFZOUQEN-RXMQYKEDSA-N	-2	0	292.251	-0.053	50	0		CBAARL
Nc1cc(S(=O)(=O)[O-])c(N)c(S(=O)(=O)[O-])c1	ZINC000022013225	171349234	/nfs/dbraw/zinc/34/92/34/171349234.db2.gz	QGNJPFLIBOTDKU-UHFFFAOYSA-N	-2	0	268.272	-0.656	50	0		CBAARL
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	ZINC000002386098	278436219	/nfs/dbraw/zinc/43/62/19/278436219.db2.gz	OBDTYOCDTWYTGV-YFKPBYRVSA-N	-2	0	269.275	-0.148	50	0		CBAARL
O=C([O-])C[C@@H](NC(=O)c1cncc(O)c1)C(=O)[O-]	ZINC000000352054	351300161	/nfs/dbraw/zinc/30/01/61/351300161.db2.gz	XPFQUMLTXVUNGI-SSDOTTSWSA-N	-2	0	254.198	-0.555	50	0		CBAARL
O=C([O-])CNS(=O)(=O)c1ccsc1C(=O)[O-]	ZINC000097757459	351779770	/nfs/dbraw/zinc/77/97/70/351779770.db2.gz	NQGOHEUNGROGKQ-UHFFFAOYSA-N	-2	0	265.268	-0.191	50	0		CBAARL
C[C@@]1(CO)O[P@@](=O)([O-])OP(=O)([O-])OC[C@@H]1O	ZINC000012504061	372754835	/nfs/dbraw/zinc/75/48/35/372754835.db2.gz	SFRQRNJMIIUYDI-WHFBIAKZSA-N	-2	0	278.090	-0.638	50	0		CBAARL
O=C([O-])CN(CC(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000009592348	170382288	/nfs/dbraw/zinc/38/22/88/170382288.db2.gz	PIHGJMFPKSDXIL-UHFFFAOYSA-N	-2	0	278.220	-0.331	50	0		CBAARL
O=S(=O)([O-])[C@H](O)c1ccc([C@@H](O)S(=O)(=O)[O-])cc1	ZINC000001601427	304768392	/nfs/dbraw/zinc/76/83/92/304768392.db2.gz	NDLYEXKNQBOWEM-YUMQZZPRSA-N	-2	0	298.294	-0.556	50	0		CBAARL
O=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	ZINC000001848619	351306644	/nfs/dbraw/zinc/30/66/44/351306644.db2.gz	PQYVGRGYAZDHFY-UHFFFAOYSA-N	-2	0	266.252	-0.008	50	0		CBAARL
CCc1[nH]nc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1C	ZINC000426602546	354243082	/nfs/dbraw/zinc/24/30/82/354243082.db2.gz	SBCOBJSKYHPPPR-ZETCQYMHSA-N	-2	0	269.257	-0.062	50	0		CBAARL
C[C@H](NS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)[O-]	ZINC000521398476	354570561	/nfs/dbraw/zinc/57/05/61/354570561.db2.gz	JFZPCBPEPNJAFI-LURJTMIESA-N	-2	0	297.296	-0.382	50	0		CBAARL
O=S(=O)([O-])c1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000001700194	169744947	/nfs/dbraw/zinc/74/49/47/169744947.db2.gz	JXBUOZMYKQDZFY-UHFFFAOYSA-N	-2	0	254.241	-0.114	50	0		CBAARL
CN(C=O)C[P@@](=O)([O-])C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002129441	372753278	/nfs/dbraw/zinc/75/32/78/372753278.db2.gz	SLFCYUXTCYDLIU-ZCFIWIBFSA-N	-3	0	267.174	-0.522	50	0		CBAARL
C[C@@]1(CO)O[P@@](=O)([O-])OP(=O)([O-])OC[C@H]1O	ZINC000008419115	372756434	/nfs/dbraw/zinc/75/64/34/372756434.db2.gz	SFRQRNJMIIUYDI-UHNVWZDZSA-N	-2	0	278.090	-0.638	50	0	in-vivo,metabolite	CBAARL
CC(C)[C@H](NC(=O)c1cnc([O-])n(C)c1=O)C(=O)[O-]	ZINC000262161132	190049668	/nfs/dbraw/zinc/04/96/68/190049668.db2.gz	MYRWGFROGLINQG-ZETCQYMHSA-N	-2	0	269.257	-0.675	50	0		CBAARL
O=C([O-])CN(CC(=O)[O-])S(=O)(=O)c1ccccc1	ZINC000000040093	169513764	/nfs/dbraw/zinc/51/37/64/169513764.db2.gz	HLATVMJIFAUYOV-UHFFFAOYSA-N	-2	0	273.266	-0.154	50	0		CBAARL
CC1(C(=O)[O-])OCC2(CO1)COC(C)(C(=O)[O-])OC2	ZINC000000345600	280866853	/nfs/dbraw/zinc/86/68/53/280866853.db2.gz	ITZXKPLFKJKCNR-UHFFFAOYSA-N	-2	0	276.241	-0.332	50	0		CBAARL
CC(C)[C@@H](NC(=O)c1c(C(=O)[O-])cnn1C)C(=O)[O-]	ZINC000012397462	351333935	/nfs/dbraw/zinc/33/39/35/351333935.db2.gz	UDEFMFMNQSHFAA-SSDOTTSWSA-N	-2	0	269.257	-0.043	50	0		CBAARL
[NH3+]CCCC[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000003137657	351311959	/nfs/dbraw/zinc/31/19/59/351311959.db2.gz	SYFQYGMJENQVQT-SSDOTTSWSA-N	-2	0	262.262	-0.960	50	0	in-vitro	CBAARL
COC(=O)c1c(C)[n-]n2c1nnc(CCC(=O)[O-])c2=O	ZINC000170622307	351998800	/nfs/dbraw/zinc/99/88/00/351998800.db2.gz	DUOUZURGQPYPRM-QMMMGPOBSA-N	-2	0	280.240	-0.850	50	0		CBAARL
Cc1cccc([C@@H](NC(=O)Cn2[n-]nnc2=N)C(=O)[O-])c1	ZINC000426712016	354243918	/nfs/dbraw/zinc/24/39/18/354243918.db2.gz	JEWXAUCAOBKCQJ-SNVBAGLBSA-N	-2	0	290.283	-0.664	50	0		CBAARL
Cc1ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c(=O)n1C	ZINC000426379672	220580054	/nfs/dbraw/zinc/58/00/54/220580054.db2.gz	KBRUORWDSBEDSL-MRVPVSSYSA-N	-2	0	282.252	-0.649	50	0		CBAARL
O=S(=O)([O-])[C@@H](O)c1ccc([C@@H](O)S(=O)(=O)[O-])cc1	ZINC000001601428	169723474	/nfs/dbraw/zinc/72/34/74/169723474.db2.gz	NDLYEXKNQBOWEM-OCAPTIKFSA-N	-2	0	298.294	-0.556	50	0		CBAARL
O=C([O-])Cn1c(=O)c(=O)n(CC(=O)[O-])c2ccccc21	ZINC000004697946	170001152	/nfs/dbraw/zinc/00/11/52/170001152.db2.gz	QCSIVQKRCRJFBE-UHFFFAOYSA-N	-2	0	278.220	-0.668	50	0		CBAARL
CC1(C)C(C(=O)[O-])(C(=O)[O-])CC1(C(=O)[O-])C(=O)[O-]	ZINC000005302538	280885917	/nfs/dbraw/zinc/88/59/17/280885917.db2.gz	QSQXPNDFGBXEFN-UHFFFAOYSA-N	-4	0	260.198	-0.273	50	0		CBAARL
O=C([O-])CCOCCOCCOCCC(=O)[O-]	ZINC000039427081	351414334	/nfs/dbraw/zinc/41/43/34/351414334.db2.gz	WFLUHYUKINZPNZ-UHFFFAOYSA-N	-2	0	250.247	-0.014	50	0		CBAARL
Nc1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1	ZINC000096328826	351774882	/nfs/dbraw/zinc/77/48/82/351774882.db2.gz	GBWNQBBVSVGAAL-UHFFFAOYSA-N	-2	0	253.257	-0.238	50	0		CBAARL
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[C@@H]1[C@@H]1[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000254490366	352384085	/nfs/dbraw/zinc/38/40/85/352384085.db2.gz	JXLRTYFTKJPHKN-NIPYSYMMSA-N	-4	0	258.182	-0.951	50	0		CBAARL
O=C([N-]CC(O)C[N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000001618082	303752860	/nfs/dbraw/zinc/75/28/60/303752860.db2.gz	XGJMDMQAOYCRLK-UHFFFAOYSA-N	-2	0	282.140	-0.296	50	0		CBAARL
O=C([O-])C[C@@H](S[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002163724	304074548	/nfs/dbraw/zinc/07/45/48/304074548.db2.gz	SASYRHXVHLPMQD-ZXZARUISSA-N	-4	0	266.227	-0.425	50	0		CBAARL
O=C([O-])[C@@H]1C2C=CC([C@@H]1C(=O)[O-])[C@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000034241275	304097311	/nfs/dbraw/zinc/09/73/11/304097311.db2.gz	BKDVBBSUAGJUBA-JTWBLDFWSA-N	-4	0	284.220	-0.395	50	0		CBAARL
Cn1nnc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)n1	ZINC000127092739	544456160	/nfs/dbraw/zinc/45/61/60/544456160.db2.gz	DXZCJFCTSOHSCW-UHFFFAOYSA-N	-2	0	283.269	-0.291	50	0		CBAARL
C[NH+](C)C[P@@](=O)([O-])C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000020264671	289223287	/nfs/dbraw/zinc/22/32/87/289223287.db2.gz	GNRDXEFFZNXAFL-ZCFIWIBFSA-N	-2	0	253.191	-0.049	50	0		CBAARL
O=S(=O)([O-])c1cncc(S(=O)(=O)[O-])c1O	ZINC000008672987	304768774	/nfs/dbraw/zinc/76/87/74/304768774.db2.gz	XPXUAXAGFQITLV-UHFFFAOYSA-N	-2	0	255.229	-0.719	50	0		CBAARL
Nc1cc(N)c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	ZINC000001847718	351306414	/nfs/dbraw/zinc/30/64/14/351306414.db2.gz	YADSWTKOIHUSDX-UHFFFAOYSA-N	-2	0	268.272	-0.656	50	0		CBAARL
O=C([O-])CC[C@](CC(=O)[O-])(C(=O)[O-])[P@](=O)([O-])O	ZINC000001850484	351306995	/nfs/dbraw/zinc/30/69/95/351306995.db2.gz	SZHQPBJEOCHCKM-ZETCQYMHSA-N	-4	0	270.130	-0.673	50	0		CBAARL
C[C@@]([NH3+])(CC[P@@](=O)([O-])CCC(=O)[O-])C(=O)[O-]	ZINC000002139751	351307999	/nfs/dbraw/zinc/30/79/99/351307999.db2.gz	LBKZWQXMXIQPBZ-MRVPVSSYSA-N	-2	0	253.191	-0.076	50	0		CBAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)NCC(=O)[O-]	ZINC000003346262	351312690	/nfs/dbraw/zinc/31/26/90/351312690.db2.gz	MOMBQPKCHILAKO-UHFFFAOYSA-N	-2	0	289.265	-0.244	50	0		CBAARL
O=C([O-])C[C@H](S[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002163722	304082344	/nfs/dbraw/zinc/08/23/44/304082344.db2.gz	SASYRHXVHLPMQD-IMJSIDKUSA-N	-4	0	266.227	-0.425	50	0		CBAARL
O=C([O-])[C@@H]1[C@H]2C=C[C@H]([C@@H](C(=O)[O-])[C@H]2C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000238850417	304160510	/nfs/dbraw/zinc/16/05/10/304160510.db2.gz	BKDVBBSUAGJUBA-CBUHOJLWSA-N	-4	0	284.220	-0.395	50	0		CBAARL
[NH3+][C@@H](CCCC[C@@H](C(=O)[O-])[P@@](=O)([O-])O)C(=O)[O-]	ZINC000002139781	372752508	/nfs/dbraw/zinc/75/25/08/372752508.db2.gz	MBNZSMCURPDTOH-WDSKDSINSA-N	-2	0	269.190	-0.410	50	0		CBAARL
C[NH+](C)C[P@@](=O)([O-])C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000020264675	289223461	/nfs/dbraw/zinc/22/34/61/289223461.db2.gz	GNRDXEFFZNXAFL-LURJTMIESA-N	-2	0	253.191	-0.049	50	0		CBAARL
O=C1c2ccccc2[C@]2(O)[N-]c3nonc3[N-][C@]12O	ZINC000000501804	351301582	/nfs/dbraw/zinc/30/15/82/351301582.db2.gz	UIFBJVCAAGSLSA-MNOVXSKESA-N	-2	0	260.209	-0.363	50	0		CBAARL
[NH3+]CCCC[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000002560814	351308950	/nfs/dbraw/zinc/30/89/50/351308950.db2.gz	SYFQYGMJENQVQT-ZETCQYMHSA-N	-2	0	262.262	-0.960	50	0	in-vitro	CBAARL
O=C([O-])Cc1cc(=O)n([C@@H]2CCS(=O)(=O)C2)[n-]1	ZINC000004206167	351316162	/nfs/dbraw/zinc/31/61/62/351316162.db2.gz	NVXIIFMTKHSNJC-SSDOTTSWSA-N	-2	0	260.271	-0.837	50	0		CBAARL
O=C([O-])COc1ccc(-c2nnn(CC(=O)[O-])n2)cc1	ZINC000004272516	351317366	/nfs/dbraw/zinc/31/73/66/351317366.db2.gz	DTFGQTBOTCNXEC-UHFFFAOYSA-N	-2	0	278.224	-0.112	50	0		CBAARL
CN(C[P@@](=O)([O-])CCC(=O)[O-])S(C)(=O)=O	ZINC000004482340	351318850	/nfs/dbraw/zinc/31/88/50/351318850.db2.gz	UAWXXHFKVIMFBE-UHFFFAOYSA-N	-2	0	259.220	-0.420	50	0		CBAARL
O=C([O-])CNS(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000012042473	351332966	/nfs/dbraw/zinc/33/29/66/351332966.db2.gz	SHIMYPKCGFBAHL-UHFFFAOYSA-N	-2	0	259.239	-0.252	50	0		CBAARL
C[C@@H](NS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)[O-]	ZINC000521398477	354570313	/nfs/dbraw/zinc/57/03/13/354570313.db2.gz	JFZPCBPEPNJAFI-ZCFIWIBFSA-N	-2	0	297.296	-0.382	50	0		CBAARL
O=C1c2ccccc2[C@@]2(O)[N-]c3nonc3[N-][C@]12O	ZINC000000501803	351301100	/nfs/dbraw/zinc/30/11/00/351301100.db2.gz	UIFBJVCAAGSLSA-QWRGUYRKSA-N	-2	0	260.209	-0.363	50	0		CBAARL
CC(=O)Nc1n[n-]c(S(=O)(=O)CCC(=O)[O-])n1	ZINC000033114980	351383147	/nfs/dbraw/zinc/38/31/47/351383147.db2.gz	BWXLPBQUUHRVLF-UHFFFAOYSA-N	-2	0	262.247	-0.989	50	0		CBAARL
O=C([O-])Cn1c(=O)c2ccccc2n1CC(=O)[O-]	ZINC000067341845	351608476	/nfs/dbraw/zinc/60/84/76/351608476.db2.gz	FWBQRQPHXKLGGH-UHFFFAOYSA-N	-2	0	250.210	-0.028	50	0		CBAARL
COC(=O)c1c(C)[n-]n2c1nnc(CCC(=O)[O-])c2=O	ZINC000170622305	351998536	/nfs/dbraw/zinc/99/85/36/351998536.db2.gz	DUOUZURGQPYPRM-MRVPVSSYSA-N	-2	0	280.240	-0.850	50	0		CBAARL
CCc1[nH]nc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1C	ZINC000426602545	354242828	/nfs/dbraw/zinc/24/28/28/354242828.db2.gz	SBCOBJSKYHPPPR-SSDOTTSWSA-N	-2	0	269.257	-0.062	50	0		CBAARL
COC(=O)[C@@H](CC(=O)[O-])[C@H](CC(=O)[O-])C(=O)OC	ZINC000034305042	291240026	/nfs/dbraw/zinc/24/00/26/291240026.db2.gz	FKFVPINWMGATEI-WDSKDSINSA-N	-2	0	262.214	-0.486	50	0		CBAARL
[NH3+][C@@H](CCCC[C@H](C(=O)[O-])[P@@](=O)([O-])O)C(=O)[O-]	ZINC000002139783	372752739	/nfs/dbraw/zinc/75/27/39/372752739.db2.gz	MBNZSMCURPDTOH-NTSWFWBYSA-N	-2	0	269.190	-0.410	50	0		CBAARL
Cc1cc(C(=O)N[C@@H](C)C(=O)[O-])[nH]c2nc(=O)[n-]c(=O)c1-2	ZINC000262725182	190062104	/nfs/dbraw/zinc/06/21/04/190062104.db2.gz	YMZBWEHFZOUQEN-YFKPBYRVSA-N	-2	0	292.251	-0.053	50	0		CBAARL
CCN(CC)S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000003029043	284742276	/nfs/dbraw/zinc/74/22/76/284742276.db2.gz	JRPZIAXIICNYAM-UHFFFAOYSA-N	-2	0	268.291	-0.956	50	0		CBAARL
O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])nc1C(=O)[O-]	ZINC000003120959	304223485	/nfs/dbraw/zinc/22/34/85/304223485.db2.gz	JRDBISOHUUQXHE-UHFFFAOYSA-N	-4	0	255.138	-0.126	50	0		CBAARL
O=C([O-])CNC(=O)c1ccc(C(=O)NCC(=O)[O-])cc1	ZINC000000137302	169550211	/nfs/dbraw/zinc/55/02/11/169550211.db2.gz	SNKLTOILIHVGIH-UHFFFAOYSA-N	-2	0	280.236	-0.685	50	0		CBAARL
Cc1cccc([C@H](NC(=O)Cn2[n-]nnc2=N)C(=O)[O-])c1	ZINC000426712015	220584717	/nfs/dbraw/zinc/58/47/17/220584717.db2.gz	JEWXAUCAOBKCQJ-JTQLQIEISA-N	-2	0	290.283	-0.664	50	0		CBAARL
Cn1ncc(C(=O)[O-])c1C(=O)NCCCC(=O)[O-]	ZINC000012397407	170484618	/nfs/dbraw/zinc/48/46/18/170484618.db2.gz	DRPSQDKZBFGQBJ-UHFFFAOYSA-N	-2	0	255.230	-0.287	50	0		CBAARL
CC12CN3CC(C)(CN(C1)C3(CCC(=O)[O-])C(=O)[O-])C2=O	ZINC000019322862	281611787	/nfs/dbraw/zinc/61/17/87/281611787.db2.gz	LODPHVHIWHYOGF-UHFFFAOYSA-N	-2	0	296.323	-0.141	50	0		CBAARL
Cn1cc(C(=O)[O-])c(C(=O)Nc2ncn(CC(=O)[O-])n2)n1	ZINC000012397546	351333998	/nfs/dbraw/zinc/33/39/98/351333998.db2.gz	HDGWQEFOKBJGCC-UHFFFAOYSA-N	-2	0	294.227	-0.953	50	0		CBAARL
O=C([O-])CC[C@H](NC(=O)c1cncc(O)c1)C(=O)[O-]	ZINC000001533048	351304035	/nfs/dbraw/zinc/30/40/35/351304035.db2.gz	XFZGYOJFPGPYCS-QMMMGPOBSA-N	-2	0	268.225	-0.165	50	0		CBAARL
Nc1ccn([C@H]2CC[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1	ZINC000001611080	351305115	/nfs/dbraw/zinc/30/51/15/351305115.db2.gz	RAJMXAZJKUGYGW-POYBYMJQSA-N	-2	0	291.200	-0.388	50	0	in-vivo	CBAARL
Nc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-]	ZINC000001687023	351305930	/nfs/dbraw/zinc/30/59/30/351305930.db2.gz	LDCCBULMAFILCT-UHFFFAOYSA-N	-2	0	253.257	-0.238	50	0		CBAARL
O=C([O-])CC[C@@H](NC(=O)c1cncc(O)c1)C(=O)[O-]	ZINC000002151090	351307631	/nfs/dbraw/zinc/30/76/31/351307631.db2.gz	XFZGYOJFPGPYCS-MRVPVSSYSA-N	-2	0	268.225	-0.165	50	0		CBAARL
CCOc1nc(NCC(=O)[O-])nc(NCC(=O)[O-])n1	ZINC000002250355	351308174	/nfs/dbraw/zinc/30/81/74/351308174.db2.gz	KNTNYRWJOPVSNL-UHFFFAOYSA-N	-2	0	271.233	-0.737	50	0		CBAARL
O=C([O-])Cc1nonc1NCNc1nonc1CC(=O)[O-]	ZINC000002848839	351311973	/nfs/dbraw/zinc/31/19/73/351311973.db2.gz	LSHMQROQAUIWKE-UHFFFAOYSA-N	-2	0	298.215	-0.812	50	0		CBAARL
Cc1nn2c([n-]nc(CCC(=O)[O-])c2=O)c1C(=O)N(C)C	ZINC000170622309	351998524	/nfs/dbraw/zinc/99/85/24/351998524.db2.gz	JUBXAJNBEBVOHW-SECBINFHSA-N	-2	0	293.283	-0.935	50	0		CBAARL
O=C([O-])C[C@@H](S[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002163726	304074699	/nfs/dbraw/zinc/07/46/99/304074699.db2.gz	SASYRHXVHLPMQD-QWWZWVQMSA-N	-4	0	266.227	-0.425	50	0		CBAARL
O=C([O-])[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)[O-])[C@H](C(=O)[O-])[C@H]2C(=O)[O-]	ZINC000238850418	304160167	/nfs/dbraw/zinc/16/01/67/304160167.db2.gz	BKDVBBSUAGJUBA-LXTFHKNLSA-N	-4	0	284.220	-0.395	50	0		CBAARL
[NH3+][C@H](CCCC[C@@H](C(=O)[O-])[P@@](=O)([O-])O)C(=O)[O-]	ZINC000002139784	372752648	/nfs/dbraw/zinc/75/26/48/372752648.db2.gz	MBNZSMCURPDTOH-RITPCOANSA-N	-2	0	269.190	-0.410	50	0		CBAARL
O=C([O-])Cn1c2ccccc2n(CC(=O)[O-])c1=O	ZINC000000040318	169514460	/nfs/dbraw/zinc/51/44/60/169514460.db2.gz	JMTPLUIWGNLLNB-UHFFFAOYSA-N	-2	0	250.210	-0.028	50	0		CBAARL
Nc1cccc(Nc2nc3nc(=O)[n-]c(=O)c-3n[n-]2)c1	ZINC000004913828	170040811	/nfs/dbraw/zinc/04/08/11/170040811.db2.gz	BXGFJBALBYNMSQ-UHFFFAOYSA-N	-2	0	271.240	-0.273	50	0		CBAARL
CC(C)[C@H](NC(=O)c1c(C(=O)[O-])cnn1C)C(=O)[O-]	ZINC000012397464	170484655	/nfs/dbraw/zinc/48/46/55/170484655.db2.gz	UDEFMFMNQSHFAA-ZETCQYMHSA-N	-2	0	269.257	-0.043	50	0		CBAARL
Cn1cc(S(=O)(=O)NCC(=O)[O-])cc1C(=O)[O-]	ZINC000020282355	171132979	/nfs/dbraw/zinc/13/29/79/171132979.db2.gz	UCNDAZLAPUJWNU-UHFFFAOYSA-N	-2	0	262.243	-0.914	50	0		CBAARL
O=C([O-])[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	ZINC000833178201	583058310	/nfs/dbraw/zinc/05/83/10/583058310.db2.gz	CQDUZYPSZFFTIX-PHDIDXHHSA-N	-2	0	253.251	-0.487	50	0		CBAARL
CC1=C(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])OCCO1	ZINC001506403792	921575542	/nfs/dbraw/zinc/57/55/42/921575542.db2.gz	ZDAYUUUYAUOOQJ-ZETCQYMHSA-N	-2	0	273.241	-0.301	50	0		CBAARL
O=C([O-])CNS(=O)(=O)c1ccc2c(c1)nnn2[O-]	ZINC000003300893	351312942	/nfs/dbraw/zinc/31/29/42/351312942.db2.gz	QUSLAPOTGGILME-UHFFFAOYSA-N	-2	0	272.242	-0.969	50	0		CBAARL
O=C([O-])c1sc(C(=O)[O-])c(OCCO)c1OCCO	ZINC000004653727	351321339	/nfs/dbraw/zinc/32/13/39/351321339.db2.gz	BHSBEDLIHYBLJO-UHFFFAOYSA-N	-2	0	292.265	-0.113	50	0		CBAARL
NC(=S)NNc1cc(C(=O)[O-])nc(C(=O)[O-])c1	ZINC000048553450	351473553	/nfs/dbraw/zinc/47/35/53/351473553.db2.gz	SJPRXWWXJBXIPP-UHFFFAOYSA-N	-2	0	256.243	-0.940	50	0		CBAARL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1ccccc1)C(=O)[O-]	ZINC000005681347	170128103	/nfs/dbraw/zinc/12/81/03/170128103.db2.gz	OGWNIHKOAPJTKW-SECBINFHSA-N	-2	0	294.263	-0.540	50	0		CBAARL
O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-]	ZINC000006827739	574412757	/nfs/dbraw/zinc/41/27/57/574412757.db2.gz	UNXRWKVEANCORM-UHFFFAOYSA-N	-5	0	257.952	-0.695	50	0	endogenous,in-vivo	CBAARL
O=C([O-])[C@H]1C(C2[C@H](C(=O)[O-])[C@H]2C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000254490363	352383451	/nfs/dbraw/zinc/38/34/51/352383451.db2.gz	JXLRTYFTKJPHKN-BXKVDMCESA-N	-4	0	258.182	-0.951	50	0		CBAARL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	ZINC000004962635	304145524	/nfs/dbraw/zinc/14/55/24/304145524.db2.gz	ZPAKUZKMGJJMAA-GUCUJZIJSA-N	-4	0	260.198	-0.417	50	0		CBAARL
O=C([O-])[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)[O-])[C@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000238850419	304156282	/nfs/dbraw/zinc/15/62/82/304156282.db2.gz	BKDVBBSUAGJUBA-PPOMMRCSSA-N	-4	0	284.220	-0.395	50	0		CBAARL
CN(C=O)C[P@@](=O)([O-])C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000002129443	372753581	/nfs/dbraw/zinc/75/35/81/372753581.db2.gz	SLFCYUXTCYDLIU-LURJTMIESA-N	-3	0	267.174	-0.522	50	0		CBAARL
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[C@@H]1C1[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000254490365	189995465	/nfs/dbraw/zinc/99/54/65/189995465.db2.gz	JXLRTYFTKJPHKN-GAUXRLGASA-N	-4	0	258.182	-0.951	50	0		CBAARL
Cn1cc(C(=O)[O-])c(C(=O)NCCCC(=O)[O-])n1	ZINC000012397405	170484600	/nfs/dbraw/zinc/48/46/00/170484600.db2.gz	WVTCKPWJJFTBBG-UHFFFAOYSA-N	-2	0	255.230	-0.287	50	0		CBAARL
Cn1nnc([N-]S(=O)(=O)c2ccc(CC(=O)[O-])cc2)n1	ZINC000127105156	544456817	/nfs/dbraw/zinc/45/68/17/544456817.db2.gz	DNMSABCJYBEBII-UHFFFAOYSA-N	-2	0	297.296	-0.362	50	0		CBAARL
C[C@H](C(=O)[O-])N(C(=O)c1cnc([O-])n(C)c1=O)C1CC1	ZINC000262676817	298205074	/nfs/dbraw/zinc/20/50/74/298205074.db2.gz	YPXFLFVBUNIBCH-ZCFIWIBFSA-N	-2	0	281.268	-0.436	50	0		CBAARL
O=C1c2ccccc2[C@]2(O)[N-]c3nonc3[N-][C@@]12O	ZINC000000501806	304723001	/nfs/dbraw/zinc/72/30/01/304723001.db2.gz	UIFBJVCAAGSLSA-GHMZBOCLSA-N	-2	0	260.209	-0.363	50	0		CBAARL
O=C([O-])C[C@H](NC(=O)c1cncc(O)c1)C(=O)[O-]	ZINC000000352052	351300415	/nfs/dbraw/zinc/30/04/15/351300415.db2.gz	XPFQUMLTXVUNGI-ZETCQYMHSA-N	-2	0	254.198	-0.555	50	0		CBAARL
O=S(=O)([O-])c1cc(O)c(S(=O)(=O)[O-])cc1O	ZINC000001601787	351304744	/nfs/dbraw/zinc/30/47/44/351304744.db2.gz	VSAZFRKEFQPOIS-UHFFFAOYSA-N	-2	0	270.240	-0.409	50	0	in-man	CBAARL
COc1cc(S(=O)(=O)[O-])c(N)cc1S(=O)(=O)[O-]	ZINC000002569612	351310466	/nfs/dbraw/zinc/31/04/66/351310466.db2.gz	GLABVBIYGGDCNO-UHFFFAOYSA-N	-2	0	283.283	-0.229	50	0		CBAARL
O=C([O-])C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000003107530	351311281	/nfs/dbraw/zinc/31/12/81/351311281.db2.gz	GAUDUMMZSVZLNU-MRVPVSSYSA-N	-2	0	273.266	-0.107	50	0		CBAARL
O=C(c1nn[n-]n1)c1c(=O)[nH]c2ccccc2c1[O-]	ZINC000006494028	351325576	/nfs/dbraw/zinc/32/55/76/351325576.db2.gz	LEDHESNHNOKOQC-UHFFFAOYSA-N	-2	0	257.209	-0.022	50	0		CBAARL
Nc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000075250160	351666754	/nfs/dbraw/zinc/66/67/54/351666754.db2.gz	CAXQRROXYIZRHU-UHFFFAOYSA-N	-2	0	288.281	-0.571	50	0		CBAARL
Cc1nn2c([n-]nc(CCC(=O)[O-])c2=O)c1C(=O)N(C)C	ZINC000170622310	351998738	/nfs/dbraw/zinc/99/87/38/351998738.db2.gz	JUBXAJNBEBVOHW-VIFPVBQESA-N	-2	0	293.283	-0.935	50	0		CBAARL
Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c(=O)n1C	ZINC000426379675	354241921	/nfs/dbraw/zinc/24/19/21/354241921.db2.gz	KBRUORWDSBEDSL-QMMMGPOBSA-N	-2	0	282.252	-0.649	50	0		CBAARL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	ZINC000004962639	304145481	/nfs/dbraw/zinc/14/54/81/304145481.db2.gz	ZPAKUZKMGJJMAA-OMMKOOBNSA-N	-4	0	260.198	-0.417	50	0		CBAARL
O=Cc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-]	ZINC000002513948	351309244	/nfs/dbraw/zinc/30/92/44/351309244.db2.gz	DILXLMRYFWFBGR-UHFFFAOYSA-N	-2	0	266.252	-0.008	50	0		CBAARL
O=C([O-])Cc1cc(=O)n([C@H]2CCS(=O)(=O)C2)[n-]1	ZINC000004206168	351317919	/nfs/dbraw/zinc/31/79/19/351317919.db2.gz	NVXIIFMTKHSNJC-ZETCQYMHSA-N	-2	0	260.271	-0.837	50	0		CBAARL
C[C@@H]1Oc2ccccc2N(CC(=O)[N-]OCC(=O)[O-])C1=O	ZINC000071820231	351644808	/nfs/dbraw/zinc/64/48/08/351644808.db2.gz	XMHNUZXTSOUTPA-QMMMGPOBSA-N	-2	0	294.263	-0.067	50	0		CBAARL
O=C([O-])COCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000575617698	354937781	/nfs/dbraw/zinc/93/77/81/354937781.db2.gz	GEKUBCMUEUNZIQ-JTQLQIEISA-N	-2	0	281.264	-0.100	50	0		CBAARL
[NH3+][C@H](CCCC[C@H](C(=O)[O-])[P@@](=O)([O-])O)C(=O)[O-]	ZINC000002139785	372752830	/nfs/dbraw/zinc/75/28/30/372752830.db2.gz	MBNZSMCURPDTOH-PHDIDXHHSA-N	-2	0	269.190	-0.410	50	0		CBAARL
Cc1cc(C)nc(-n2[n-]c(C(=O)[O-])c(CCO)c2=O)n1	ZINC000038342262	174140396	/nfs/dbraw/zinc/14/03/96/174140396.db2.gz	ONRRAUZLIKBFLA-UHFFFAOYSA-N	-2	0	278.268	-0.195	50	0		CBAARL
Nc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	ZINC000001847716	351306397	/nfs/dbraw/zinc/30/63/97/351306397.db2.gz	IMUUNYPYNWXUBO-UHFFFAOYSA-N	-2	0	253.257	-0.238	50	0		CBAARL
O=C(C[N-]C(=O)C(F)(F)F)C[N-]C(=O)C(F)(F)F	ZINC000002519551	351308793	/nfs/dbraw/zinc/30/87/93/351308793.db2.gz	CENCYWCYTFIOLH-UHFFFAOYSA-N	-2	0	280.124	-0.088	50	0		CBAARL
C[C@H]1Oc2ccccc2N(CC(=O)[N-]OCC(=O)[O-])C1=O	ZINC000071820230	351644076	/nfs/dbraw/zinc/64/40/76/351644076.db2.gz	XMHNUZXTSOUTPA-MRVPVSSYSA-N	-2	0	294.263	-0.067	50	0		CBAARL
O=C([O-])COc1nn(CC(=O)[O-])c(=O)c2ccccc21	ZINC000095470847	351772321	/nfs/dbraw/zinc/77/23/21/351772321.db2.gz	HGZNBABOHXYKHC-UHFFFAOYSA-N	-2	0	278.220	-0.056	50	0		CBAARL
O=C([O-])CNS(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000003905995	304069718	/nfs/dbraw/zinc/06/97/18/304069718.db2.gz	YFZZDGSDTYCIRR-UHFFFAOYSA-N	-2	0	259.239	-0.252	50	0		CBAARL
O=S(=O)([O-])[C@@H](O)c1ccc([C@H](O)S(=O)(=O)[O-])cc1	ZINC000001601430	304768202	/nfs/dbraw/zinc/76/82/02/304768202.db2.gz	NDLYEXKNQBOWEM-HTQZYQBOSA-N	-2	0	298.294	-0.556	50	0		CBAARL