smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+](CCO)Cc1ccc(O)c(O)c1	204944063	1169314918	/nfs/dbraw/zinc/31/49/18/1169314918.db2.gz	NXEOTCHQXMHARC-UHFFFAOYSA-N	1	1	197.234	0.522	10	10		ACCEMO
Cc1ccc(C(=O)[C@@H](C)[NH3+])c(O)c1O	213831061	571674506	/nfs/dbraw/zinc/67/45/06/571674506.db2.gz	ALHSPZNRTUVEPX-ZCFIWIBFSA-N	1	1	195.218	0.936	10	10		ACCEMO
Cc1ccc(C(=O)[C@H](C)[NH3+])c(O)c1O	213831121	571674813	/nfs/dbraw/zinc/67/48/13/571674813.db2.gz	ALHSPZNRTUVEPX-LURJTMIESA-N	1	1	195.218	0.936	10	10		ACCEMO
[NH3+]CC(=O)c1cccc(O)c1O	142997498	571780131	/nfs/dbraw/zinc/78/01/31/571780131.db2.gz	ZNDKVRMHECOXLA-UHFFFAOYSA-N	1	1	167.164	0.239	10	10		ACCEMO
[NH3+][C@H]1CC(=O)c2ccccc2C1=O	140113593	571783513	/nfs/dbraw/zinc/78/35/13/571783513.db2.gz	LNURVSCNURKNJC-QMMMGPOBSA-N	1	1	175.187	0.783	10	10		ACCEMO
[NH3+][C@@H]1CC(=O)c2ccccc2C1=O	140113436	571784508	/nfs/dbraw/zinc/78/45/08/571784508.db2.gz	LNURVSCNURKNJC-MRVPVSSYSA-N	1	1	175.187	0.783	10	10		ACCEMO
CN(C)c1ccc([C@H]([NH3+])CN)cc1	35677140	571828436	/nfs/dbraw/zinc/82/84/36/571828436.db2.gz	PUQVBKUUUKZDNX-SNVBAGLBSA-N	1	1	179.267	0.711	10	10		ACCEMO
CN(C)c1ccc([C@@H]([NH3+])CN)cc1	35677141	571829301	/nfs/dbraw/zinc/82/93/01/571829301.db2.gz	PUQVBKUUUKZDNX-JTQLQIEISA-N	1	1	179.267	0.711	10	10		ACCEMO
Cn1ccc2ncc(C(=O)C[NH3+])cc21	214556795	571837205	/nfs/dbraw/zinc/83/72/05/571837205.db2.gz	IZKMQIDKHAUTQB-UHFFFAOYSA-N	1	1	189.218	0.715	10	10		ACCEMO
CCc1cc(C[NH3+])c([O-])c(C[NH3+])c1	29218771	571863307	/nfs/dbraw/zinc/86/33/07/571863307.db2.gz	KFORAYOQBPRFHN-UHFFFAOYSA-N	1	1	180.251	0.872	10	10		ACCEMO
[NH3+]CCCSCc1cnc[nH]1	39133113	571942067	/nfs/dbraw/zinc/94/20/67/571942067.db2.gz	JZVCYBBCFWYOKU-UHFFFAOYSA-N	1	1	171.269	0.992	10	10		ACCEMO
COC(=O)[C@@H]([NH3+])c1ccc(O)cc1O	31352127	571944515	/nfs/dbraw/zinc/94/45/15/571944515.db2.gz	HFLFOKWCOBDTCH-QMMMGPOBSA-N	1	1	197.190	0.271	10	10		ACCEMO
COC(=O)[C@H]([NH3+])c1ccc(O)cc1O	31352129	571947097	/nfs/dbraw/zinc/94/70/97/571947097.db2.gz	HFLFOKWCOBDTCH-MRVPVSSYSA-N	1	1	197.190	0.271	10	10		ACCEMO
C[C@@H]([NH3+])C(=O)Oc1ccc(O)c(O)c1	139520440	571950351	/nfs/dbraw/zinc/95/03/51/571950351.db2.gz	MGQHLBJFPLJYPZ-RXMQYKEDSA-N	1	1	197.190	0.350	10	10		ACCEMO
C[N@H+]1CCC(=S)[C@@H](C(N)=S)C1	67730186	572117765	/nfs/dbraw/zinc/11/77/65/572117765.db2.gz	BAYNZLKTOCISHH-YFKPBYRVSA-N	1	1	188.321	0.594	10	10		ACCEMO
C[N@H+]1CCC(=S)[C@H](C(N)=S)C1	67730183	572118546	/nfs/dbraw/zinc/11/85/46/572118546.db2.gz	BAYNZLKTOCISHH-RXMQYKEDSA-N	1	1	188.321	0.594	10	10		ACCEMO
Cc1ccc(O)c(CNCC[NH3+])c1	69606337	572123153	/nfs/dbraw/zinc/12/31/53/572123153.db2.gz	JDGYDCGEDBYXOM-UHFFFAOYSA-N	1	1	180.251	0.749	10	10		ACCEMO
NC(=O)CCC[NH2+]c1ccc(N)cc1	37658491	572170336	/nfs/dbraw/zinc/17/03/36/572170336.db2.gz	RBRTYRCBWOBZIT-UHFFFAOYSA-N	1	1	193.250	0.946	10	10		ACCEMO
OCC[NH2+]Cc1cccc(F)c1O	83341015	572204603	/nfs/dbraw/zinc/20/46/03/572204603.db2.gz	WAWXCXTZHOAKHV-UHFFFAOYSA-N	1	1	185.198	0.613	10	10		ACCEMO
C[N@@H+](CCO)Cc1cc(N)ccc1O	37899170	572231783	/nfs/dbraw/zinc/23/17/83/572231783.db2.gz	QWVZVHQPKXSJQI-UHFFFAOYSA-N	1	1	196.250	0.399	10	10		ACCEMO
[NH3+][C@@H](CCO)c1c(O)cccc1F	44235197	572375324	/nfs/dbraw/zinc/37/53/24/572375324.db2.gz	WKUXXSZFQPXHKC-ZETCQYMHSA-N	1	1	185.198	0.914	10	10		ACCEMO
C[N@@H+]1CCc2cccc(O)c2[C@H]1CN	74269021	572519721	/nfs/dbraw/zinc/51/97/21/572519721.db2.gz	VFVMIVZHJLWFGW-SECBINFHSA-N	1	1	192.262	0.880	10	10		ACCEMO
C[N@H+]1CCc2cccc(O)c2[C@H]1CN	74269021	572519724	/nfs/dbraw/zinc/51/97/24/572519724.db2.gz	VFVMIVZHJLWFGW-SECBINFHSA-N	1	1	192.262	0.880	10	10		ACCEMO
C[N@@H+]1CCc2cccc(O)c2[C@@H]1CN	74269017	572519256	/nfs/dbraw/zinc/51/92/56/572519256.db2.gz	VFVMIVZHJLWFGW-VIFPVBQESA-N	1	1	192.262	0.880	10	10		ACCEMO
C[N@H+]1CCc2cccc(O)c2[C@@H]1CN	74269017	572519258	/nfs/dbraw/zinc/51/92/58/572519258.db2.gz	VFVMIVZHJLWFGW-VIFPVBQESA-N	1	1	192.262	0.880	10	10		ACCEMO
C[N@@H+](CCO)Cc1cc(O)ccc1O	238311758	572550860	/nfs/dbraw/zinc/55/08/60/572550860.db2.gz	JXGNHEITMAUXOO-UHFFFAOYSA-N	1	1	197.234	0.522	10	10		ACCEMO
C[NH2+]CCSCc1cnc[nH]1	238345259	572583310	/nfs/dbraw/zinc/58/33/10/572583310.db2.gz	WMPGXUJGCTYOSA-UHFFFAOYSA-N	1	1	171.269	0.862	10	10		ACCEMO
C[C@@H](CC[NH3+])CC([O-])=C[N+]#N	299803525	572635110	/nfs/dbraw/zinc/63/51/10/572635110.db2.gz	WEUUZLZQSOOIKY-LURJTMIESA-N	1	1	155.201	0.231	10	10		ACCEMO
Cn1cccc1-c1[nH]nnc1CC[NH3+]	75119516	572817948	/nfs/dbraw/zinc/81/79/48/572817948.db2.gz	RYIOVGSVWKHIKY-UHFFFAOYSA-N	1	1	191.238	0.311	10	10		ACCEMO
Cn1cccc1-c1nn[nH]c1CC[NH3+]	75119516	572817952	/nfs/dbraw/zinc/81/79/52/572817952.db2.gz	RYIOVGSVWKHIKY-UHFFFAOYSA-N	1	1	191.238	0.311	10	10		ACCEMO
[NH3+][C@]1(CO)CCc2ccc(F)c(O)c21	713762218	572826694	/nfs/dbraw/zinc/82/66/94/572826694.db2.gz	KOAVDUWEKCOWQS-JTQLQIEISA-N	1	1	197.209	0.624	10	10		ACCEMO
[NH3+][C@@]1(CO)CCc2ccc(F)c(O)c21	713762222	572828626	/nfs/dbraw/zinc/82/86/26/572828626.db2.gz	KOAVDUWEKCOWQS-SNVBAGLBSA-N	1	1	197.209	0.624	10	10		ACCEMO
[NH3+][C@@]1(CO)CCc2cc(F)cc(O)c21	713808700	572973877	/nfs/dbraw/zinc/97/38/77/572973877.db2.gz	VORDCOOKBUMVOV-SNVBAGLBSA-N	1	1	197.209	0.624	10	10		ACCEMO
[NH3+][C@]1(CO)CCc2cc(F)cc(O)c21	713808698	572974098	/nfs/dbraw/zinc/97/40/98/572974098.db2.gz	VORDCOOKBUMVOV-JTQLQIEISA-N	1	1	197.209	0.624	10	10		ACCEMO
C[NH2+][C@H](CO)c1c(O)cccc1F	104525096	572995147	/nfs/dbraw/zinc/99/51/47/572995147.db2.gz	UOVZVEZRALCVLU-SSDOTTSWSA-N	1	1	185.198	0.784	10	10		ACCEMO
CC(=O)C(=O)C[NH+]1CCCC1	114576318	573089969	/nfs/dbraw/zinc/08/99/69/573089969.db2.gz	IYGIPNOLOVQSRI-UHFFFAOYSA-N	1	1	155.197	0.240	10	10		ACCEMO
CC(=O)[C@@H]([NH3+])c1ccc(O)c(O)c1	104674378	573165036	/nfs/dbraw/zinc/16/50/36/573165036.db2.gz	ZHOWXFNZOCWEIY-SECBINFHSA-N	1	1	181.191	0.687	10	10		ACCEMO
CC(=O)[C@H]([NH3+])c1ccc(O)c(O)c1	104674376	573166959	/nfs/dbraw/zinc/16/69/59/573166959.db2.gz	ZHOWXFNZOCWEIY-VIFPVBQESA-N	1	1	181.191	0.687	10	10		ACCEMO
Nc1ccc(OC(=O)C[NH3+])cc1	142397976	573267369	/nfs/dbraw/zinc/26/73/69/573267369.db2.gz	RJMZURMQHXPYTA-UHFFFAOYSA-N	1	1	166.180	0.133	10	10		ACCEMO
C[NH+](C)Cc1c(O)ccc2n[nH]nc12	238329530	573272751	/nfs/dbraw/zinc/27/27/51/573272751.db2.gz	NGNWDOOHZRTISF-UHFFFAOYSA-N	1	1	192.222	0.725	10	10		ACCEMO
C[NH2+]Cc1ccc([O-])c(C[NH3+])c1	258625367	573303991	/nfs/dbraw/zinc/30/39/91/573303991.db2.gz	WYUIVOKRQAZSFI-UHFFFAOYSA-N	1	1	166.224	0.570	10	10		ACCEMO
O=C1CC[NH2+][C@H]1c1ccccc1O	107165488	573393230	/nfs/dbraw/zinc/39/32/30/573393230.db2.gz	JWVYHHFLUPWMJE-JTQLQIEISA-N	1	1	177.203	0.996	10	10		ACCEMO
NC[C@H]1Cc2cccc(O)c2C[NH2+]1	257810935	573401873	/nfs/dbraw/zinc/40/18/73/573401873.db2.gz	ASKYBUZXOJPMCN-MRVPVSSYSA-N	1	1	178.235	0.365	10	10		ACCEMO
NC[C@@H]1Cc2cccc(O)c2C[NH2+]1	257810936	573404661	/nfs/dbraw/zinc/40/46/61/573404661.db2.gz	ASKYBUZXOJPMCN-QMMMGPOBSA-N	1	1	178.235	0.365	10	10		ACCEMO
C[NH2+][C@@H](CO)c1c(O)cccc1F	211790586	573462924	/nfs/dbraw/zinc/46/29/24/573462924.db2.gz	UOVZVEZRALCVLU-ZETCQYMHSA-N	1	1	185.198	0.784	10	10		ACCEMO
C=S1(=O)C=C(SC)NC(=[NH2+])C1	238413825	573478772	/nfs/dbraw/zinc/47/87/72/573478772.db2.gz	BJTTWVSXUUWRRW-LLVKDONJSA-N	1	1	190.293	0.236	10	10		ACCEMO
Oc1ccc(C[NH2+]C2COC2)cc1O	75122159	573487269	/nfs/dbraw/zinc/48/72/69/573487269.db2.gz	BXTXHGFIVWHJJU-UHFFFAOYSA-N	1	1	195.218	0.586	10	10		ACCEMO
COc1cc(F)cc(O)c1C[NH3+]	258044440	573492856	/nfs/dbraw/zinc/49/28/56/573492856.db2.gz	QMEIKGFNYUBQMM-UHFFFAOYSA-N	1	1	171.171	0.999	10	10		ACCEMO
[NH3+][C@H](CO)c1c(O)ccc(F)c1F	107349417	573541217	/nfs/dbraw/zinc/54/12/17/573541217.db2.gz	DXKRLPHCMIXKAZ-RXMQYKEDSA-N	1	1	189.161	0.663	10	10		ACCEMO
[NH3+][C@@H](CO)c1c(O)ccc(F)c1F	107349419	573543462	/nfs/dbraw/zinc/54/34/62/573543462.db2.gz	DXKRLPHCMIXKAZ-YFKPBYRVSA-N	1	1	189.161	0.663	10	10		ACCEMO
CC(=O)C(=O)[C@@H]1CCC[N@H+](C)C1	259112406	573557805	/nfs/dbraw/zinc/55/78/05/573557805.db2.gz	IDCIKWXYWDOTOF-MRVPVSSYSA-N	1	1	169.224	0.486	10	10		ACCEMO
O=C1C[NH2+][C@@H](c2ccccc2O)C1	258838792	573651138	/nfs/dbraw/zinc/65/11/38/573651138.db2.gz	JSWFUFMJKDLLSP-SECBINFHSA-N	1	1	177.203	0.996	10	10		ACCEMO
O=C1C[NH2+][C@H](c2ccccc2O)C1	258838795	573651221	/nfs/dbraw/zinc/65/12/21/573651221.db2.gz	JSWFUFMJKDLLSP-VIFPVBQESA-N	1	1	177.203	0.996	10	10		ACCEMO
Cc1cc(O)c([C@H](N)C[NH3+])cc1O	238475619	573672787	/nfs/dbraw/zinc/67/27/87/573672787.db2.gz	DZHVNPXLZWYOJB-SSDOTTSWSA-N	1	1	182.223	0.365	10	10		ACCEMO
Cc1cc(O)cc([C@@H](N)C[NH3+])c1O	238479547	573688993	/nfs/dbraw/zinc/68/89/93/573688993.db2.gz	HWPZBSIXSDYGMA-QMMMGPOBSA-N	1	1	182.223	0.365	10	10		ACCEMO
CC(=O)C(=O)[C@@H]1CC[N@H+](C)C1	259168576	573701364	/nfs/dbraw/zinc/70/13/64/573701364.db2.gz	MIOUBUBEBBMEBT-SSDOTTSWSA-N	1	1	155.197	0.096	10	10		ACCEMO
CC(=O)C(=O)C[NH2+]Cc1ccccc1	238043912	573723314	/nfs/dbraw/zinc/72/33/14/573723314.db2.gz	JBSSELNBPDMMDT-UHFFFAOYSA-N	1	1	191.230	0.934	10	10		ACCEMO
CC(C)([NH3+])c1cc(C(N)=O)ccc1O	238147865	573829041	/nfs/dbraw/zinc/82/90/41/573829041.db2.gz	OUSNDDCOYWMIQN-UHFFFAOYSA-N	1	1	194.234	0.685	10	10		ACCEMO
CC(=O)[C@@H]([NH3+])c1c(O)cccc1CO	238140951	573837230	/nfs/dbraw/zinc/83/72/30/573837230.db2.gz	WQSJSWQZCKHADM-SNVBAGLBSA-N	1	1	195.218	0.473	10	10		ACCEMO
C[NH2+]C[C@H](N)c1ccccc1O	258160418	573845261	/nfs/dbraw/zinc/84/52/61/573845261.db2.gz	NMJVZTKSPQYQPL-QMMMGPOBSA-N	1	1	166.224	0.611	10	10		ACCEMO
Cc1cc(C(=O)C[NH3+])c(O)c(O)c1C	258150712	573848304	/nfs/dbraw/zinc/84/83/04/573848304.db2.gz	UDHZSAFYTZTGBM-UHFFFAOYSA-N	1	1	195.218	0.856	10	10		ACCEMO
CC(=O)[C@H]([NH3+])c1c(O)cccc1CO	238196593	573934762	/nfs/dbraw/zinc/93/47/62/573934762.db2.gz	WQSJSWQZCKHADM-JTQLQIEISA-N	1	1	195.218	0.473	10	10		ACCEMO
C[C@@]([NH3+])(CO)c1cccc(F)c1O	104500135	574016073	/nfs/dbraw/zinc/01/60/73/574016073.db2.gz	XNYLPDZVQKVOMJ-SECBINFHSA-N	1	1	185.198	0.698	10	10		ACCEMO
C[C@]([NH3+])(CO)c1cccc(F)c1O	104500137	574017137	/nfs/dbraw/zinc/01/71/37/574017137.db2.gz	XNYLPDZVQKVOMJ-VIFPVBQESA-N	1	1	185.198	0.698	10	10		ACCEMO
C[NH2+][C@H](CO)c1ccc(F)cc1O	104518701	574024241	/nfs/dbraw/zinc/02/42/41/574024241.db2.gz	WJNUJZBUIIECBH-MRVPVSSYSA-N	1	1	185.198	0.784	10	10		ACCEMO
C[NH2+][C@H](CO)c1cccc(F)c1O	104517322	574024505	/nfs/dbraw/zinc/02/45/05/574024505.db2.gz	GNJRWFUEYJALOI-MRVPVSSYSA-N	1	1	185.198	0.784	10	10		ACCEMO
CC(=O)C(=O)Cn1cc[nH+]c1C1CC1	863384896	583309006	/nfs/dbraw/zinc/30/90/06/583309006.db2.gz	DRUXYEFCCHVYHQ-UHFFFAOYSA-N	1	1	192.218	0.919	10	10		ACCEMO
C[N@@H+]1Cc2c(O)cccc2[C@H](O)C1	14723157	343040295	/nfs/dbraw/zinc/04/02/95/343040295.db2.gz	BVGIYKRHRXZGIO-SNVBAGLBSA-N	1	1	179.219	0.871	10	10	in-vitro	ACCEMO
CCOC(=O)[C@@H]([NH3+])c1ccccc1O	33992332	167352320	/nfs/dbraw/zinc/35/23/20/167352320.db2.gz	UAILGNAHGQZIDN-VIFPVBQESA-N	1	1	195.218	0.955	10	10		ACCEMO
CCOC(=O)[C@H]([NH3+])c1ccccc1O	33992331	167359067	/nfs/dbraw/zinc/35/90/67/167359067.db2.gz	UAILGNAHGQZIDN-SECBINFHSA-N	1	1	195.218	0.955	10	10		ACCEMO
CNC[C@@H]1[NH2+]CCc2cccc(O)c21	83660573	168009988	/nfs/dbraw/zinc/00/99/88/168009988.db2.gz	WMSVTOLTTXZAQD-VIFPVBQESA-N	1	1	192.262	0.798	10	10		ACCEMO
CNC[C@H]1[NH2+]CCc2cccc(O)c21	83660572	168014953	/nfs/dbraw/zinc/01/49/53/168014953.db2.gz	WMSVTOLTTXZAQD-SECBINFHSA-N	1	1	192.262	0.798	10	10		ACCEMO
CN[C@@H](C[NH3+])c1ccc(N(C)C)cc1	50269842	168036139	/nfs/dbraw/zinc/03/61/39/168036139.db2.gz	WYLXOCXYMUPQPB-NSHDSACASA-N	1	1	193.294	0.972	10	10		ACCEMO
CN[C@H](C[NH3+])c1ccc(N(C)C)cc1	50269843	168053660	/nfs/dbraw/zinc/05/36/60/168053660.db2.gz	WYLXOCXYMUPQPB-LLVKDONJSA-N	1	1	193.294	0.972	10	10		ACCEMO
COC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1	13346566	168106972	/nfs/dbraw/zinc/10/69/72/168106972.db2.gz	VWHHEDIHZWZRTF-VIFPVBQESA-N	1	1	194.234	0.312	10	10		ACCEMO
COc1cc(C)cc(O)c1[C@@H](N)C[NH3+]	72200498	168230269	/nfs/dbraw/zinc/23/02/69/168230269.db2.gz	DEGZDQBTFBTZDE-ZETCQYMHSA-N	1	1	196.250	0.668	10	10		ACCEMO
COc1cc(C)cc(O)c1[C@H](N)C[NH3+]	72200497	168230578	/nfs/dbraw/zinc/23/05/78/168230578.db2.gz	DEGZDQBTFBTZDE-SSDOTTSWSA-N	1	1	196.250	0.668	10	10		ACCEMO
COc1ccc(C[NH2+]CCN)c(O)c1	44375090	168251894	/nfs/dbraw/zinc/25/18/94/168251894.db2.gz	UPIQVKHXZGECNK-UHFFFAOYSA-N	1	1	196.250	0.449	10	10		ACCEMO
COc1cccc(O)c1[C@@H](N)C[NH3+]	72200186	168270614	/nfs/dbraw/zinc/27/06/14/168270614.db2.gz	OHJAVTSIXWZBRY-LURJTMIESA-N	1	1	182.223	0.359	10	10		ACCEMO
COc1cccc(O)c1[C@H](N)C[NH3+]	72200185	168271242	/nfs/dbraw/zinc/27/12/42/168271242.db2.gz	OHJAVTSIXWZBRY-ZCFIWIBFSA-N	1	1	182.223	0.359	10	10		ACCEMO
C[C@@H](NCC[NH3+])c1ccc(O)cc1O	37712403	168380554	/nfs/dbraw/zinc/38/05/54/168380554.db2.gz	WCMLGODEQXDLDR-SSDOTTSWSA-N	1	1	196.250	0.707	10	10		ACCEMO
C[C@@H]([NH2+]CCN)c1cc(O)ccc1O	37712446	168380613	/nfs/dbraw/zinc/38/06/13/168380613.db2.gz	LZCWMYIZHVRYRR-SSDOTTSWSA-N	1	1	196.250	0.707	10	10		ACCEMO
N#CN[N+](=O)c1ncccn1	100190251	169091171	/nfs/dbraw/zinc/09/11/71/169091171.db2.gz	CRMRTWJHEWRPNJ-MDZDMXLPSA-N	1	1	149.113	0.552	10	10		ACCEMO
NC(=O)C[C@@H]([NH3+])c1c(O)cccc1F	44254820	169152681	/nfs/dbraw/zinc/15/26/81/169152681.db2.gz	WWKIMPALIVSSOG-ZCFIWIBFSA-N	1	1	198.197	0.407	10	10		ACCEMO
NC(=O)C[C@@H]([NH3+])c1ccc(F)cc1O	44256135	169153392	/nfs/dbraw/zinc/15/33/92/169153392.db2.gz	PYNCFMXDPWCQMV-SSDOTTSWSA-N	1	1	198.197	0.407	10	10		ACCEMO
NC(=O)C[C@@H]([NH3+])c1cccc(F)c1O	44250395	169153607	/nfs/dbraw/zinc/15/36/07/169153607.db2.gz	MLACAXWFOIOBLM-SSDOTTSWSA-N	1	1	198.197	0.407	10	10		ACCEMO
NC(=O)C[C@H]([NH3+])c1ccc(F)cc1O	44256138	169154642	/nfs/dbraw/zinc/15/46/42/169154642.db2.gz	PYNCFMXDPWCQMV-ZETCQYMHSA-N	1	1	198.197	0.407	10	10		ACCEMO
NC(=O)C[C@H]([NH3+])c1c(O)cccc1F	44254823	169154951	/nfs/dbraw/zinc/15/49/51/169154951.db2.gz	WWKIMPALIVSSOG-LURJTMIESA-N	1	1	198.197	0.407	10	10		ACCEMO
NC(=O)C[C@H]([NH3+])c1cccc(F)c1O	44250397	169155192	/nfs/dbraw/zinc/15/51/92/169155192.db2.gz	MLACAXWFOIOBLM-ZETCQYMHSA-N	1	1	198.197	0.407	10	10		ACCEMO
NCC[NH2+]Cc1cccc(O)c1O	48678673	169190662	/nfs/dbraw/zinc/19/06/62/169190662.db2.gz	FCXSYKFGCXTXMY-UHFFFAOYSA-N	1	1	182.223	0.146	10	10		ACCEMO
NCC[NH2+]Cc1ccc(O)cc1O	37712338	169191302	/nfs/dbraw/zinc/19/13/02/169191302.db2.gz	AJAIRMSCVYWRQR-UHFFFAOYSA-N	1	1	182.223	0.146	10	10		ACCEMO
[NH3+]CCSCc1cnc[nH]1	39256537	169192283	/nfs/dbraw/zinc/19/22/83/169192283.db2.gz	CNMUGSJVSYLQOX-UHFFFAOYSA-N	1	1	157.242	0.602	10	10		ACCEMO
[NH3+]CCSCc1[nH]cnc1O	105589861	169193634	/nfs/dbraw/zinc/19/36/34/169193634.db2.gz	YXBWUAFSVHRKEZ-UHFFFAOYSA-N	1	1	173.241	0.307	10	10		ACCEMO
Nc1ccc(F)c([C@H](N)C[NH3+])c1O	72200257	169202715	/nfs/dbraw/zinc/20/27/15/169202715.db2.gz	PJYZQSBEONPCKP-ZCFIWIBFSA-N	1	1	185.202	0.072	10	10		ACCEMO
NC[C@@H]([NH3+])c1cc(F)c(F)cc1O	72200319	169202744	/nfs/dbraw/zinc/20/27/44/169202744.db2.gz	AMFKLAKRPDSVHJ-SSDOTTSWSA-N	1	1	188.177	0.629	10	10		ACCEMO
NC[C@@H]([NH3+])c1c(O)cccc1F	72200067	169202781	/nfs/dbraw/zinc/20/27/81/169202781.db2.gz	NQYWLZLFERSBBE-ZCFIWIBFSA-N	1	1	170.187	0.490	10	10		ACCEMO
NC[C@@H]([NH3+])c1ccc(F)cc1O	72200073	169203204	/nfs/dbraw/zinc/20/32/04/169203204.db2.gz	JMOJJFOTIKWPIQ-SSDOTTSWSA-N	1	1	170.187	0.490	10	10		ACCEMO
NC[C@@H]([NH3+])c1cccc(F)c1O	72200071	169203612	/nfs/dbraw/zinc/20/36/12/169203612.db2.gz	BVRYOIHXFRBVSP-SSDOTTSWSA-N	1	1	170.187	0.490	10	10		ACCEMO
N[C@H](C[NH3+])c1cc(O)ccc1O	72200027	169203670	/nfs/dbraw/zinc/20/36/70/169203670.db2.gz	BUHVZQROQMCRCD-SSDOTTSWSA-N	1	1	168.196	0.056	10	10		ACCEMO
N[C@@H](C[NH3+])c1cc(O)ccc1O	72200028	169212224	/nfs/dbraw/zinc/21/22/24/169212224.db2.gz	BUHVZQROQMCRCD-ZETCQYMHSA-N	1	1	168.196	0.056	10	10		ACCEMO
NC[C@H]([NH3+])c1c(O)cccc1F	72200068	169212308	/nfs/dbraw/zinc/21/23/08/169212308.db2.gz	NQYWLZLFERSBBE-LURJTMIESA-N	1	1	170.187	0.490	10	10		ACCEMO
NC[C@H]([NH3+])c1cc(F)c(F)cc1O	72200320	169212336	/nfs/dbraw/zinc/21/23/36/169212336.db2.gz	AMFKLAKRPDSVHJ-ZETCQYMHSA-N	1	1	188.177	0.629	10	10		ACCEMO
Nc1ccc(F)c([C@@H](N)C[NH3+])c1O	72200258	169212747	/nfs/dbraw/zinc/21/27/47/169212747.db2.gz	PJYZQSBEONPCKP-LURJTMIESA-N	1	1	185.202	0.072	10	10		ACCEMO
NC[C@H]([NH3+])c1ccc(F)cc1O	72200074	169212985	/nfs/dbraw/zinc/21/29/85/169212985.db2.gz	JMOJJFOTIKWPIQ-ZETCQYMHSA-N	1	1	170.187	0.490	10	10		ACCEMO
NC[C@H]([NH3+])c1cccc(F)c1O	72200072	169213136	/nfs/dbraw/zinc/21/31/36/169213136.db2.gz	BVRYOIHXFRBVSP-ZETCQYMHSA-N	1	1	170.187	0.490	10	10		ACCEMO
[NH3+]Cc1cc(O)c(O)cc1[N+](=O)[O-]	238730456	169220480	/nfs/dbraw/zinc/22/04/80/169220480.db2.gz	ZGJWODUWCHIEAQ-UHFFFAOYSA-N	1	1	184.151	0.465	10	10		ACCEMO
[NH3+]Cc1ccc(C[NH3+])c([O-])c1	95720825	169222868	/nfs/dbraw/zinc/22/28/68/169222868.db2.gz	WHFRIJPRYFGRNH-UHFFFAOYSA-N	1	1	152.197	0.310	10	10		ACCEMO
[NH3+]Cc1cccc([O-])c1C[NH3+]	95722505	169224717	/nfs/dbraw/zinc/22/47/17/169224717.db2.gz	HKGAHGXQFHBAOP-UHFFFAOYSA-N	1	1	152.197	0.310	10	10		ACCEMO
[NH3+][C@@H](CCO)c1cccc(F)c1O	44232087	169244103	/nfs/dbraw/zinc/24/41/03/169244103.db2.gz	AJDAXMKYWWKSOM-QMMMGPOBSA-N	1	1	185.198	0.914	10	10		ACCEMO
[NH3+][C@@H](CCO)c1ccc(F)cc1O	44236105	169244480	/nfs/dbraw/zinc/24/44/80/169244480.db2.gz	ILXAPGNUCMRNRZ-QMMMGPOBSA-N	1	1	185.198	0.914	10	10		ACCEMO
[NH3+][C@@H](CO)c1c(O)cccc1F	72197349	169245533	/nfs/dbraw/zinc/24/55/33/169245533.db2.gz	GQIKLDFCXCCCGM-LURJTMIESA-N	1	1	171.171	0.523	10	10		ACCEMO
[NH3+][C@@H](CO)c1cc(F)cc(F)c1O	72197633	169246079	/nfs/dbraw/zinc/24/60/79/169246079.db2.gz	NSKPQRXMWXSBBM-ZETCQYMHSA-N	1	1	189.161	0.663	10	10		ACCEMO
[NH3+][C@@H](CO)c1cccc(F)c1O	72197353	169246384	/nfs/dbraw/zinc/24/63/84/169246384.db2.gz	VYDMPHAABWGGEF-ZETCQYMHSA-N	1	1	171.171	0.523	10	10		ACCEMO
[NH3+][C@@H](CO)c1cc(F)c(F)cc1O	72197646	169246412	/nfs/dbraw/zinc/24/64/12/169246412.db2.gz	RSBKASBSLHFRBC-ZETCQYMHSA-N	1	1	189.161	0.663	10	10		ACCEMO
[NH3+][C@@H](c1nnco1)c1ccccc1O	83341621	169249143	/nfs/dbraw/zinc/24/91/43/169249143.db2.gz	LBVHAUMPAAPLKJ-MRVPVSSYSA-N	1	1	191.190	0.823	10	10		ACCEMO
[NH3+][C@H](CCO)c1ccc(F)cc1O	44236101	169265071	/nfs/dbraw/zinc/26/50/71/169265071.db2.gz	ILXAPGNUCMRNRZ-MRVPVSSYSA-N	1	1	185.198	0.914	10	10		ACCEMO
[NH3+][C@H](CCO)c1cccc(F)c1O	44232083	169265728	/nfs/dbraw/zinc/26/57/28/169265728.db2.gz	AJDAXMKYWWKSOM-MRVPVSSYSA-N	1	1	185.198	0.914	10	10		ACCEMO
[NH3+][C@H](CCO)c1c(O)cccc1F	44235193	169265732	/nfs/dbraw/zinc/26/57/32/169265732.db2.gz	WKUXXSZFQPXHKC-SSDOTTSWSA-N	1	1	185.198	0.914	10	10		ACCEMO
[NH3+][C@H](CO)c1c(O)cccc1F	72197348	169266151	/nfs/dbraw/zinc/26/61/51/169266151.db2.gz	GQIKLDFCXCCCGM-ZCFIWIBFSA-N	1	1	171.171	0.523	10	10		ACCEMO
[NH3+][C@H](CO)c1cc(F)cc(F)c1O	72197632	169266336	/nfs/dbraw/zinc/26/63/36/169266336.db2.gz	NSKPQRXMWXSBBM-SSDOTTSWSA-N	1	1	189.161	0.663	10	10		ACCEMO
[NH3+][C@H](CO)c1cc(F)c(F)cc1O	72197645	169266513	/nfs/dbraw/zinc/26/65/13/169266513.db2.gz	RSBKASBSLHFRBC-SSDOTTSWSA-N	1	1	189.161	0.663	10	10		ACCEMO
[NH3+][C@H](CO)c1cccc(F)c1O	72197352	169267290	/nfs/dbraw/zinc/26/72/90/169267290.db2.gz	VYDMPHAABWGGEF-SSDOTTSWSA-N	1	1	171.171	0.523	10	10		ACCEMO
[NH3+][C@H](CO)c1ccc(F)cc1O	72197354	169267426	/nfs/dbraw/zinc/26/74/26/169267426.db2.gz	IJPXZLSYUCMUFT-SSDOTTSWSA-N	1	1	171.171	0.523	10	10		ACCEMO
[NH3+][C@H](c1nnco1)c1ccccc1O	83341620	169270109	/nfs/dbraw/zinc/27/01/09/169270109.db2.gz	LBVHAUMPAAPLKJ-QMMMGPOBSA-N	1	1	191.190	0.823	10	10		ACCEMO
Nc1cc2[nH+]cc[n+]([O-])c2cc1N	39134406	169289381	/nfs/dbraw/zinc/28/93/81/169289381.db2.gz	IXODUHKSWDZJIB-UHFFFAOYSA-N	1	1	176.179	0.033	10	10		ACCEMO
Nc1ccc(C[N@H+]2CC[C@@H](O)C2)cc1	61709560	169291521	/nfs/dbraw/zinc/29/15/21/169291521.db2.gz	YOUQFGVYWUQFDX-LLVKDONJSA-N	1	1	192.262	0.835	10	10		ACCEMO
N#[N+]CC(=O)[C@H]1O[C@@H]1c1ccccc1	104835245	171147938	/nfs/dbraw/zinc/14/79/38/171147938.db2.gz	YYZOAHAMMKMCDV-NXEZZACHSA-N	1	1	188.186	0.996	10	10		ACCEMO
N#[N+]CC(=O)[C@@H]1O[C@@H]1c1ccccc1	104835237	171148068	/nfs/dbraw/zinc/14/80/68/171148068.db2.gz	YYZOAHAMMKMCDV-ZJUUUORDSA-N	1	1	188.186	0.996	10	10		ACCEMO
N#[N+]CC(=O)[C@H]1O[C@H]1c1ccccc1	104835247	171148107	/nfs/dbraw/zinc/14/81/07/171148107.db2.gz	YYZOAHAMMKMCDV-VHSXEESVSA-N	1	1	188.186	0.996	10	10		ACCEMO
N#[N+]CC(=O)[C@@H]1O[C@H]1c1ccccc1	104835240	171148123	/nfs/dbraw/zinc/14/81/23/171148123.db2.gz	YYZOAHAMMKMCDV-UWVGGRQHSA-N	1	1	188.186	0.996	10	10		ACCEMO
C[N@@H+]1Cc2c(O)cccc2[C@@H](O)C1	14723159	343040109	/nfs/dbraw/zinc/04/01/09/343040109.db2.gz	BVGIYKRHRXZGIO-JTQLQIEISA-N	1	1	179.219	0.871	10	10	in-vitro	ACCEMO
CN(C)c1ccc(C[NH2+]CCN)cc1	37712260	343176192	/nfs/dbraw/zinc/17/61/92/343176192.db2.gz	KQLTYAQDIBOBOZ-UHFFFAOYSA-N	1	1	193.294	0.801	10	10		ACCEMO
C[N@@H+](CCO)CCc1ccc(N)cc1	37899181	343179993	/nfs/dbraw/zinc/17/99/93/343179993.db2.gz	UMOLLZIWYCYVMM-UHFFFAOYSA-N	1	1	194.278	0.735	10	10		ACCEMO
Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	40504237	343219761	/nfs/dbraw/zinc/21/97/61/343219761.db2.gz	WFUYUPBXEWUWNA-UHFFFAOYSA-N	1	1	166.224	0.618	10	10		ACCEMO
Cc1ccc(F)c(O)c1[C@H]([NH3+])CO	72197534	343560697	/nfs/dbraw/zinc/56/06/97/343560697.db2.gz	JIIQZQQQZQGCIX-SSDOTTSWSA-N	1	1	185.198	0.832	10	10		ACCEMO
Cc1ccc(F)c(O)c1[C@@H]([NH3+])CO	72197535	343560925	/nfs/dbraw/zinc/56/09/25/343560925.db2.gz	JIIQZQQQZQGCIX-ZETCQYMHSA-N	1	1	185.198	0.832	10	10		ACCEMO
Cc1ccc(F)c(O)c1[C@H]([NH3+])CN	72200219	343561383	/nfs/dbraw/zinc/56/13/83/343561383.db2.gz	XRVVYVHNALRBGP-SSDOTTSWSA-N	1	1	184.214	0.798	10	10		ACCEMO
Cc1ccc(F)c(O)c1[C@@H]([NH3+])CN	72200220	343561451	/nfs/dbraw/zinc/56/14/51/343561451.db2.gz	XRVVYVHNALRBGP-ZETCQYMHSA-N	1	1	184.214	0.798	10	10		ACCEMO
CC(=O)C(=O)[C@H]1CCCC[N@H+]1C	306394063	345256515	/nfs/dbraw/zinc/25/65/15/345256515.db2.gz	FSBHZCPMYOSSQB-MRVPVSSYSA-N	1	1	169.224	0.629	10	10		ACCEMO
CC(=O)C(=O)[C@H]1CCCC[N@@H+]1C	306394063	345256517	/nfs/dbraw/zinc/25/65/17/345256517.db2.gz	FSBHZCPMYOSSQB-MRVPVSSYSA-N	1	1	169.224	0.629	10	10		ACCEMO
N[C@H](CC[NH3+])c1ccc(O)c(O)c1	306661597	345525993	/nfs/dbraw/zinc/52/59/93/345525993.db2.gz	RYJROWZKWZAZPG-SSDOTTSWSA-N	1	1	182.223	0.446	10	10		ACCEMO
N[C@@H](CC[NH3+])c1ccc(O)c(O)c1	306738914	345585552	/nfs/dbraw/zinc/58/55/52/345585552.db2.gz	RYJROWZKWZAZPG-ZETCQYMHSA-N	1	1	182.223	0.446	10	10		ACCEMO
COC(=O)C=C(C)C([N+]#N)C(C)=O	584607054	346723308	/nfs/dbraw/zinc/72/33/08/346723308.db2.gz	XXIVGXFTZJYIBP-SNAWJCMRSA-N	1	1	182.179	0.366	10	10		ACCEMO
Oc1ccc([C@H]2COCC[NH2+]2)cc1O	32173419	351426344	/nfs/dbraw/zinc/42/63/44/351426344.db2.gz	QTYFYQRBBIJXTG-MRVPVSSYSA-N	1	1	195.218	0.759	10	10		ACCEMO
Oc1ccc([C@@H]2COCC[NH2+]2)cc1O	32173417	351426815	/nfs/dbraw/zinc/42/68/15/351426815.db2.gz	QTYFYQRBBIJXTG-QMMMGPOBSA-N	1	1	195.218	0.759	10	10		ACCEMO
CCc1cc(O)c(O)c([C@H](N)C[NH3+])c1	238335604	573298471	/nfs/dbraw/zinc/29/84/71/573298471.db2.gz	VJODWQZDVLBBOI-MRVPVSSYSA-N	1	1	196.250	0.619	10	10		ACCEMO
CCc1cc(O)c(O)c([C@@H](N)C[NH3+])c1	238335526	573298506	/nfs/dbraw/zinc/29/85/06/573298506.db2.gz	VJODWQZDVLBBOI-QMMMGPOBSA-N	1	1	196.250	0.619	10	10		ACCEMO
Cc1cc(C(=O)C[NH3+])cc(O)c1O	258015962	573371422	/nfs/dbraw/zinc/37/14/22/573371422.db2.gz	NPTLZDOFGVDGCC-UHFFFAOYSA-N	1	1	181.191	0.548	10	10		ACCEMO
Nc1ccc(CC[NH+]2CC(O)C2)cc1	107135897	573371518	/nfs/dbraw/zinc/37/15/18/573371518.db2.gz	DBZDAFKHZNMYMO-UHFFFAOYSA-N	1	1	192.262	0.488	10	10		ACCEMO
C[C@]([NH3+])(CO)c1c(O)cccc1F	211721809	573388678	/nfs/dbraw/zinc/38/86/78/573388678.db2.gz	MVVKAZKYVCTMTI-VIFPVBQESA-N	1	1	185.198	0.698	10	10		ACCEMO
CNC(=O)c1ccc(O)c(C[NH3+])c1	95712377	573555124	/nfs/dbraw/zinc/55/51/24/573555124.db2.gz	PUAPIMHQTPSTPG-UHFFFAOYSA-N	1	1	180.207	0.211	10	10		ACCEMO
CCOc1cccc(O)c1[C@H](N)C[NH3+]	238301936	573682307	/nfs/dbraw/zinc/68/23/07/573682307.db2.gz	MXGKEZMPKHTPJI-SSDOTTSWSA-N	1	1	196.250	0.749	10	10		ACCEMO
CC(=O)C(=O)[C@H]1CC[N@H+](C)C1	259168581	573696880	/nfs/dbraw/zinc/69/68/80/573696880.db2.gz	MIOUBUBEBBMEBT-ZETCQYMHSA-N	1	1	155.197	0.096	10	10		ACCEMO
Cc1c(C(=O)C[NH3+])ccc(O)c1O	238535923	573846613	/nfs/dbraw/zinc/84/66/13/573846613.db2.gz	IHJIYTNSTJXAHS-UHFFFAOYSA-N	1	1	181.191	0.548	10	10		ACCEMO
NC(=O)c1ccc(O)c(C2([NH3+])CC2)c1	238549139	573865956	/nfs/dbraw/zinc/86/59/56/573865956.db2.gz	VUGGONXHCHSQAX-UHFFFAOYSA-N	1	1	192.218	0.439	10	10		ACCEMO
C[C@@]([NH3+])(CO)c1c(O)cccc1F	104508626	574019034	/nfs/dbraw/zinc/01/90/34/574019034.db2.gz	MVVKAZKYVCTMTI-SECBINFHSA-N	1	1	185.198	0.698	10	10		ACCEMO
CC[C@@H]([NH3+])c1cc(C(N)=O)ccc1O	104513592	574023911	/nfs/dbraw/zinc/02/39/11/574023911.db2.gz	ORQPDCWQQBEPLL-MRVPVSSYSA-N	1	1	194.234	0.901	10	10		ACCEMO
CC(=O)C(=O)Cn1c[nH+]c(C)c1C	306704382	629670481	/nfs/dbraw/zinc/67/04/81/629670481.db2.gz	HDSKZLDKVYVQTG-UHFFFAOYSA-N	1	1	180.207	0.658	10	10		ACCEMO
CCn1ccnc1C1=C[C@@H](N)C[NH2+]C1	675077769	537800350	/nfs/dbraw/zinc/80/03/50/537800350.db2.gz	IEDXWNJSHZUQRR-SECBINFHSA-N	1	1	192.266	0.217	10	10		ACCEMO
CCn1ccnc1C1=C[C@H](N)C[NH2+]C1	675077770	537800417	/nfs/dbraw/zinc/80/04/17/537800417.db2.gz	IEDXWNJSHZUQRR-VIFPVBQESA-N	1	1	192.266	0.217	10	10		ACCEMO
O=C1CC[NH2+][C@@H]1c1ccccc1O	107165486	573396073	/nfs/dbraw/zinc/39/60/73/573396073.db2.gz	JWVYHHFLUPWMJE-SNVBAGLBSA-N	1	1	177.203	0.996	10	10		ACCEMO
C[C@H]([NH2+]CCN)c1cc(O)ccc1O	37712445	572181375	/nfs/dbraw/zinc/18/13/75/572181375.db2.gz	LZCWMYIZHVRYRR-ZETCQYMHSA-N	1	1	196.250	0.707	10	10		ACCEMO
C=S1(=O)C=C(SC)NC(=[NH2+])C1	238413810	573480709	/nfs/dbraw/zinc/48/07/09/573480709.db2.gz	BJTTWVSXUUWRRW-NSHDSACASA-N	1	1	190.293	0.236	10	10		ACCEMO
Cc1cc(O)c(O)c([C@@H](N)C[NH3+])c1	238471531	573657878	/nfs/dbraw/zinc/65/78/78/573657878.db2.gz	AVOPYTNUDUMBIX-ZETCQYMHSA-N	1	1	182.223	0.365	10	10		ACCEMO
Cc1cc(O)c(O)c([C@H](N)C[NH3+])c1	238471609	573662677	/nfs/dbraw/zinc/66/26/77/573662677.db2.gz	AVOPYTNUDUMBIX-SSDOTTSWSA-N	1	1	182.223	0.365	10	10		ACCEMO
Cc1cc(O)cc([C@H](N)C[NH3+])c1O	238479907	573692342	/nfs/dbraw/zinc/69/23/42/573692342.db2.gz	HWPZBSIXSDYGMA-MRVPVSSYSA-N	1	1	182.223	0.365	10	10		ACCEMO
[NH3+]CCC(=O)c1ccc(O)c(O)c1F	258110645	573731094	/nfs/dbraw/zinc/73/10/94/573731094.db2.gz	LGWKKJCZUHKLBJ-UHFFFAOYSA-N	1	1	199.181	0.768	10	10		ACCEMO
C[NH2+]C[C@H]1CNCc2c(O)cccc21	257853411	573735433	/nfs/dbraw/zinc/73/54/33/573735433.db2.gz	PMPHDTLXZXMEDM-QMMMGPOBSA-N	1	1	192.262	0.798	10	10		ACCEMO
C[NH2+]C[C@@H]1CNCc2c(O)cccc21	257853405	573735632	/nfs/dbraw/zinc/73/56/32/573735632.db2.gz	PMPHDTLXZXMEDM-MRVPVSSYSA-N	1	1	192.262	0.798	10	10		ACCEMO
[NH3+]CCC(=O)c1cc(O)c(O)c(F)c1	258116486	573750149	/nfs/dbraw/zinc/75/01/49/573750149.db2.gz	LVAUMEVSXRMUNE-UHFFFAOYSA-N	1	1	199.181	0.768	10	10		ACCEMO
S=C1C=CC=[NH+]C1	100304548	573793541	/nfs/dbraw/zinc/79/35/41/573793541.db2.gz	APGUIOQYEKPPFX-UHFFFAOYSA-N	1	1	111.169	0.997	10	10		ACCEMO
C[NH2+]C[C@@H](N)c1ccccc1O	258160414	573848924	/nfs/dbraw/zinc/84/89/24/573848924.db2.gz	NMJVZTKSPQYQPL-MRVPVSSYSA-N	1	1	166.224	0.611	10	10		ACCEMO
C[NH2+]CC(=O)c1c(F)ccc(O)c1O	258185668	573942501	/nfs/dbraw/zinc/94/25/01/573942501.db2.gz	RGMDMVXFYXAEEE-UHFFFAOYSA-N	1	1	199.181	0.639	10	10		ACCEMO
C[N@@H+](CCO)Cc1ccc(O)cc1O	127910784	573993912	/nfs/dbraw/zinc/99/39/12/573993912.db2.gz	WAPQCNZBDMPLGW-UHFFFAOYSA-N	1	1	197.234	0.522	10	10		ACCEMO
C[C@@H]([NH3+])c1cc(C(N)=O)ccc1O	104511643	574021379	/nfs/dbraw/zinc/02/13/79/574021379.db2.gz	OHWRHQXFSQSJLI-RXMQYKEDSA-N	1	1	180.207	0.511	10	10		ACCEMO