smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[NH2+]Cc1ccccc1[O-]	68890385	756968523	/nfs/dbraw/zinc/96/85/23/756968523.db2.gz	VMNACCKLQFBJPX-UHFFFAOYSA-N	0	3	197.303	1.845	20	10		ADCDHN
Oc1ccccc1CN1CC[C@@H](F)C1	689849149	757352909	/nfs/dbraw/zinc/35/29/09/757352909.db2.gz	NVYAIOHJQVAMTM-SNVBAGLBSA-N	0	3	195.237	1.936	20	10		ADCDHN
Oc1ccccc1CN1CC[C@H](F)C1	689849147	757352671	/nfs/dbraw/zinc/35/26/71/757352671.db2.gz	NVYAIOHJQVAMTM-JTQLQIEISA-N	0	3	195.237	1.936	20	10		ADCDHN
CN(C)c1ccc(CNCCF)cc1	308566106	573378679	/nfs/dbraw/zinc/37/86/79/573378679.db2.gz	YJJWLXWYLIMDQC-UHFFFAOYSA-N	0	3	196.269	1.812	20	10		ADCDHN
CN(C)CCSc1nccs1	13589364	571988543	/nfs/dbraw/zinc/98/85/43/571988543.db2.gz	QYWLHXJDBZUHFN-UHFFFAOYSA-N	0	3	188.321	1.797	20	10		ADCDHN
C[C@@H]([NH3+])CN(C)Cc1ccccc1[O-]	308518549	573223023	/nfs/dbraw/zinc/22/30/23/573223023.db2.gz	WJFUEFGPWXHIMG-SECBINFHSA-N	0	3	194.278	1.171	20	10		ADCDHN
Cc1cc(C)c([C@H]([NH3+])CF)c([O-])c1	238547124	573860911	/nfs/dbraw/zinc/86/09/11/573860911.db2.gz	WHSBPOXJCFKRER-MRVPVSSYSA-N	0	3	183.226	1.978	20	10		ADCDHN
CCNC(=[NH2+])NCc1ccccc1[O-]	307543616	673956389	/nfs/dbraw/zinc/95/63/89/673956389.db2.gz	VDERBSSWAFRYTO-UHFFFAOYSA-N	0	3	193.250	1.026	20	10		ADCDHN
[O-]c1ccccc1C[NH2+]C/C=C\CO	717576851	674047670	/nfs/dbraw/zinc/04/76/70/674047670.db2.gz	KWWQAZAMEJKWSS-ARJAWSKDSA-N	0	3	193.246	1.030	20	10		ADCDHN
[O-]c1ccccc1C[NH2+]C/C=C/CO	717576852	674047764	/nfs/dbraw/zinc/04/77/64/674047764.db2.gz	KWWQAZAMEJKWSS-ONEGZZNKSA-N	0	3	193.246	1.030	20	10		ADCDHN
CC[N@H+](CCO)Cc1ccccc1[O-]	84857705	571725007	/nfs/dbraw/zinc/72/50/07/571725007.db2.gz	HSIYPHCNLRLFQP-UHFFFAOYSA-N	0	3	195.262	1.206	20	10		ADCDHN
CC[N@@H+](CCO)Cc1ccccc1[O-]	84857705	571725010	/nfs/dbraw/zinc/72/50/10/571725010.db2.gz	HSIYPHCNLRLFQP-UHFFFAOYSA-N	0	3	195.262	1.206	20	10		ADCDHN
Cc1ccc([O-])c([C@@H](C)[NH2+]CCO)c1	35629013	572030983	/nfs/dbraw/zinc/03/09/83/572030983.db2.gz	DJYCCUJOPLWDGC-SECBINFHSA-N	0	3	195.262	1.344	20	10		ADCDHN
Cc1ccc([O-])c([C@H](C)[NH2+]CCO)c1	35629014	572031299	/nfs/dbraw/zinc/03/12/99/572031299.db2.gz	DJYCCUJOPLWDGC-VIFPVBQESA-N	0	3	195.262	1.344	20	10		ADCDHN
C[NH2+]CCN(C)Cc1ccccc1[O-]	69801185	572140784	/nfs/dbraw/zinc/14/07/84/572140784.db2.gz	ZUMKDMXXCFAFBH-UHFFFAOYSA-N	0	3	194.278	1.043	20	10		ADCDHN
C[C@H]([NH2+]CCN)c1ccccc1[O-]	37712366	572179826	/nfs/dbraw/zinc/17/98/26/572179826.db2.gz	KEDOKCHXSIAHSP-QMMMGPOBSA-N	0	3	180.251	1.002	20	10		ADCDHN
CC[C@@H]([NH2+]CCN)c1ccccc1[O-]	37712496	572182240	/nfs/dbraw/zinc/18/22/40/572182240.db2.gz	WDHFCSOIUMTOAN-SNVBAGLBSA-N	0	3	194.278	1.392	20	10		ADCDHN
C[C@@H]([NH2+]CCN)c1cc(F)ccc1[O-]	87111382	572363077	/nfs/dbraw/zinc/36/30/77/572363077.db2.gz	ZJKGCDNDPFYILN-SSDOTTSWSA-N	0	3	198.241	1.141	20	10		ADCDHN
C[C@H]([NH2+]CCN)c1cc(F)ccc1[O-]	87111381	572363121	/nfs/dbraw/zinc/36/31/21/572363121.db2.gz	ZJKGCDNDPFYILN-ZETCQYMHSA-N	0	3	198.241	1.141	20	10		ADCDHN
C[C@H]([NH3+])CN(C)Cc1ccccc1[O-]	308518550	573223311	/nfs/dbraw/zinc/22/33/11/573223311.db2.gz	WJFUEFGPWXHIMG-VIFPVBQESA-N	0	3	194.278	1.171	20	10		ADCDHN
COc1ccc(O)c(CNCCF)c1	308524691	573231186	/nfs/dbraw/zinc/23/11/86/573231186.db2.gz	IODGWZNZLROMBR-UHFFFAOYSA-N	0	3	199.225	1.460	20	10		ADCDHN
[O-]c1ccccc1C[NH2+][C@H]1CCOC1	75120872	573487913	/nfs/dbraw/zinc/48/79/13/573487913.db2.gz	JKWJNXKOLUOXBM-JTQLQIEISA-N	0	3	193.246	1.271	20	10		ADCDHN
[O-]c1ccccc1C[NH2+][C@@H]1CCOC1	75120870	573488084	/nfs/dbraw/zinc/48/80/84/573488084.db2.gz	JKWJNXKOLUOXBM-SNVBAGLBSA-N	0	3	193.246	1.271	20	10		ADCDHN
Cc1ccc([O-])c(C[N@H+](C)CCO)c1	127928678	573997386	/nfs/dbraw/zinc/99/73/86/573997386.db2.gz	UDFWULNSHDYRFN-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
Cc1ccc([O-])c(C[N@@H+](C)CCO)c1	127928678	573997390	/nfs/dbraw/zinc/99/73/90/573997390.db2.gz	UDFWULNSHDYRFN-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
C[N@H+](CCCO)Cc1ccccc1[O-]	731843121	582674045	/nfs/dbraw/zinc/67/40/45/582674045.db2.gz	XJYYMRRNPJARLW-UHFFFAOYSA-N	0	3	195.262	1.206	20	10		ADCDHN
C[N@@H+](CCCO)Cc1ccccc1[O-]	731843121	582674047	/nfs/dbraw/zinc/67/40/47/582674047.db2.gz	XJYYMRRNPJARLW-UHFFFAOYSA-N	0	3	195.262	1.206	20	10		ADCDHN
C[C@H](CO)[N@H+](C)Cc1ccccc1[O-]	809746505	582962083	/nfs/dbraw/zinc/96/20/83/582962083.db2.gz	WJLZPISSSYBRDW-SECBINFHSA-N	0	3	195.262	1.205	20	10		ADCDHN
C[C@H](CO)[N@@H+](C)Cc1ccccc1[O-]	809746505	582962084	/nfs/dbraw/zinc/96/20/84/582962084.db2.gz	WJLZPISSSYBRDW-SECBINFHSA-N	0	3	195.262	1.205	20	10		ADCDHN
C[C@H](CN)[NH2+][C@H](C)c1ccccc1[O-]	817965947	582998667	/nfs/dbraw/zinc/99/86/67/582998667.db2.gz	FGGPQKARMSRRGX-RKDXNWHRSA-N	0	3	194.278	1.390	20	10		ADCDHN
C[C@@H](CN)[NH2+][C@@H](C)c1ccccc1[O-]	817969624	582999927	/nfs/dbraw/zinc/99/99/27/582999927.db2.gz	FGGPQKARMSRRGX-IUCAKERBSA-N	0	3	194.278	1.390	20	10		ADCDHN
C[C@@H](CN)[NH2+][C@H](C)c1ccccc1[O-]	817969623	583000198	/nfs/dbraw/zinc/00/01/98/583000198.db2.gz	FGGPQKARMSRRGX-DTWKUNHWSA-N	0	3	194.278	1.390	20	10		ADCDHN
C[C@H]([NH2+][C@H](C)CN)c1ccccc1[O-]	817965945	583000614	/nfs/dbraw/zinc/00/06/14/583000614.db2.gz	FGGPQKARMSRRGX-BDAKNGLRSA-N	0	3	194.278	1.390	20	10		ADCDHN
C[C@H](N)C[NH2+][C@@H](C)c1ccccc1[O-]	817972521	583001083	/nfs/dbraw/zinc/00/10/83/583001083.db2.gz	MKBWHEAURLGGBD-IUCAKERBSA-N	0	3	194.278	1.390	20	10		ADCDHN
C[C@@H](N)C[NH2+][C@H](C)c1ccccc1[O-]	817972522	583001543	/nfs/dbraw/zinc/00/15/43/583001543.db2.gz	MKBWHEAURLGGBD-RKDXNWHRSA-N	0	3	194.278	1.390	20	10		ADCDHN
C[C@H](N)C[NH2+][C@H](C)c1ccccc1[O-]	817972520	583001676	/nfs/dbraw/zinc/00/16/76/583001676.db2.gz	MKBWHEAURLGGBD-DTWKUNHWSA-N	0	3	194.278	1.390	20	10		ADCDHN
C[C@H]([NH2+]C[C@@H](C)N)c1ccccc1[O-]	817972519	583001702	/nfs/dbraw/zinc/00/17/02/583001702.db2.gz	MKBWHEAURLGGBD-BDAKNGLRSA-N	0	3	194.278	1.390	20	10		ADCDHN
[O-]c1ccccc1C[NH+]1CC2(CC2)C1	824533716	583044889	/nfs/dbraw/zinc/04/48/89/583044889.db2.gz	KWLYKMYCBAHICL-UHFFFAOYSA-N	0	3	189.258	1.988	20	10		ADCDHN
[O-]c1ccccc1C[NH2+][C@H]1C[C@@H](O)C1	825256590	583047412	/nfs/dbraw/zinc/04/74/12/583047412.db2.gz	BRTIINWMCNBLSK-AOOOYVTPSA-N	0	3	193.246	1.005	20	10		ADCDHN
[O-]c1ccccc1C[NH2+][C@H]1C[C@H](O)C1	850417528	583185486	/nfs/dbraw/zinc/18/54/86/583185486.db2.gz	BRTIINWMCNBLSK-MGCOHNPYSA-N	0	3	193.246	1.005	20	10		ADCDHN
COCC[N@H+](C)Cc1ccccc1[O-]	113750551	583253076	/nfs/dbraw/zinc/25/30/76/583253076.db2.gz	CPDCIEKNRRHYFH-UHFFFAOYSA-N	0	3	195.262	1.470	20	10		ADCDHN
COCC[N@@H+](C)Cc1ccccc1[O-]	113750551	583253078	/nfs/dbraw/zinc/25/30/78/583253078.db2.gz	CPDCIEKNRRHYFH-UHFFFAOYSA-N	0	3	195.262	1.470	20	10		ADCDHN
Cc1ccc([C@H](C)[NH2+]CCO)c([O-])c1	20596884	583382282	/nfs/dbraw/zinc/38/22/82/583382282.db2.gz	ILQMRKZMBSLQLW-VIFPVBQESA-N	0	3	195.262	1.344	20	10		ADCDHN
Cc1ccc(C[N@H+](C)CCO)c([O-])c1	876526196	583387385	/nfs/dbraw/zinc/38/73/85/583387385.db2.gz	URTKXTLCWODQAG-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
Cc1ccc(C[N@@H+](C)CCO)c([O-])c1	876526196	583387386	/nfs/dbraw/zinc/38/73/86/583387386.db2.gz	URTKXTLCWODQAG-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
Cc1cccc([O-])c1C[N@H+](C)CCO	876526016	583387522	/nfs/dbraw/zinc/38/75/22/583387522.db2.gz	QIPPCOPYWVYZCV-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
Cc1cccc([O-])c1C[N@@H+](C)CCO	876526016	583387525	/nfs/dbraw/zinc/38/75/25/583387525.db2.gz	QIPPCOPYWVYZCV-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
Cc1cccc([O-])c1C[NH2+][C@H](C)CO	876964450	583389509	/nfs/dbraw/zinc/38/95/09/583389509.db2.gz	FUTWQPJVWMNIQF-SECBINFHSA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1ccc(C[NH2+][C@H](C)CO)c([O-])c1	876964765	583389714	/nfs/dbraw/zinc/38/97/14/583389714.db2.gz	PGYOXSFSAQFPFE-SECBINFHSA-N	0	3	195.262	1.171	20	10		ADCDHN
COCC[NH2+]Cc1c(C)cccc1[O-]	876887817	583389950	/nfs/dbraw/zinc/38/99/50/583389950.db2.gz	HILZHYXWJNAIGR-UHFFFAOYSA-N	0	3	195.262	1.437	20	10		ADCDHN
Cc1cccc([O-])c1C[NH2+]CCCO	876887273	583390031	/nfs/dbraw/zinc/39/00/31/583390031.db2.gz	QJRWJLHUBXWYIB-UHFFFAOYSA-N	0	3	195.262	1.173	20	10		ADCDHN
Cc1cccc([O-])c1C[NH2+]C[C@@H](C)O	877119818	583392112	/nfs/dbraw/zinc/39/21/12/583392112.db2.gz	AMDQSTUCAMXKKK-SECBINFHSA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1cccc([O-])c1C[NH2+]C[C@H](C)O	877119819	583392584	/nfs/dbraw/zinc/39/25/84/583392584.db2.gz	AMDQSTUCAMXKKK-VIFPVBQESA-N	0	3	195.262	1.171	20	10		ADCDHN
CC1(NCc2ccccc2O)COC1	877690960	583396912	/nfs/dbraw/zinc/39/69/12/583396912.db2.gz	HJLMYHYTHSSVQS-UHFFFAOYSA-N	0	3	193.246	1.271	20	10		ADCDHN
[O-]c1ccccc1C[N@H+]1C[C@H]2C[C@H]2C1	213413084	583458034	/nfs/dbraw/zinc/45/80/34/583458034.db2.gz	PQFYAMLIUWYBDG-PHIMTYICSA-N	0	3	189.258	1.844	20	10		ADCDHN
[O-]c1ccccc1C[N@@H+]1C[C@H]2C[C@H]2C1	213413084	583458035	/nfs/dbraw/zinc/45/80/35/583458035.db2.gz	PQFYAMLIUWYBDG-PHIMTYICSA-N	0	3	189.258	1.844	20	10		ADCDHN
Cc1cccc(C[NH2+][C@@H](C)CO)c1[O-]	136265318	583487857	/nfs/dbraw/zinc/48/78/57/583487857.db2.gz	LEITUUCAAHUDSH-VIFPVBQESA-N	0	3	195.262	1.171	20	10		ADCDHN
C[C@H]([NH2+]CCCO)c1ccccc1[O-]	20187934	697618576	/nfs/dbraw/zinc/61/85/76/697618576.db2.gz	AGKSCZXXQURMHN-VIFPVBQESA-N	0	3	195.262	1.425	20	10		ADCDHN
C[C@@H]([NH2+]CCCO)c1ccccc1[O-]	20187932	697618614	/nfs/dbraw/zinc/61/86/14/697618614.db2.gz	AGKSCZXXQURMHN-SECBINFHSA-N	0	3	195.262	1.425	20	10		ADCDHN
C[C@H](CO)[NH2+]Cc1cc(F)ccc1[O-]	226612993	697693432	/nfs/dbraw/zinc/69/34/32/697693432.db2.gz	VNQMZTGXDMOSLT-SSDOTTSWSA-N	0	3	199.225	1.002	20	10		ADCDHN
C[C@@H](CO)[NH2+]Cc1cc(F)ccc1[O-]	226612986	697693666	/nfs/dbraw/zinc/69/36/66/697693666.db2.gz	VNQMZTGXDMOSLT-ZETCQYMHSA-N	0	3	199.225	1.002	20	10		ADCDHN
[O-]c1ccc(F)cc1C[NH2+]CCF	379373756	697850511	/nfs/dbraw/zinc/85/05/11/697850511.db2.gz	XNQJVVKXURODJM-UHFFFAOYSA-N	0	3	187.189	1.590	20	10		ADCDHN
COc1cccc(CNCCF)c1O	388668953	697985985	/nfs/dbraw/zinc/98/59/85/697985985.db2.gz	FUHBTSIDUXZLQO-UHFFFAOYSA-N	0	3	199.225	1.460	20	10		ADCDHN
Cc1ccc(O)c(CNCCF)c1	388805460	697997112	/nfs/dbraw/zinc/99/71/12/697997112.db2.gz	PXJRHVLBPBBDPC-UHFFFAOYSA-N	0	3	183.226	1.760	20	10		ADCDHN
CCC[NH2+]Cc1cccc(OC)c1[O-]	19480328	343056031	/nfs/dbraw/zinc/05/60/31/343056031.db2.gz	YILIUDVVJAYZRP-UHFFFAOYSA-N	0	3	195.262	1.900	20	10		ADCDHN
CC[C@@H]([NH3+])c1cc(F)ccc1[O-]	71464707	343552607	/nfs/dbraw/zinc/55/26/07/343552607.db2.gz	JVIRFYQQOSINHU-MRVPVSSYSA-N	0	3	169.199	1.941	20	10		ADCDHN
CC(C)(CO)[NH2+]Cc1ccccc1[O-]	20196329	166397669	/nfs/dbraw/zinc/39/76/69/166397669.db2.gz	CVGXHJDGKBVAGR-UHFFFAOYSA-N	0	3	195.262	1.253	20	10		ADCDHN
CCOCC[NH2+]Cc1ccccc1[O-]	36228740	167390213	/nfs/dbraw/zinc/39/02/13/167390213.db2.gz	BJVLVSXJOGFQOZ-UHFFFAOYSA-N	0	3	195.262	1.518	20	10		ADCDHN
COCCC[NH2+]Cc1ccccc1[O-]	20142266	168157041	/nfs/dbraw/zinc/15/70/41/168157041.db2.gz	QRQOBIOJJZDQKE-UHFFFAOYSA-N	0	3	195.262	1.518	20	10		ADCDHN
COCC[NH2+][C@H](C)c1ccccc1[O-]	19881337	168167235	/nfs/dbraw/zinc/16/72/35/168167235.db2.gz	UIUFBMKFBAGVRC-SECBINFHSA-N	0	3	195.262	1.689	20	10		ADCDHN
COCC[NH2+]Cc1cccc(C)c1[O-]	83342287	168167341	/nfs/dbraw/zinc/16/73/41/168167341.db2.gz	HQYVLOFEVCLKNR-UHFFFAOYSA-N	0	3	195.262	1.437	20	10		ADCDHN
COCC[NH2+]Cc1cc(C)ccc1[O-]	70954595	168167978	/nfs/dbraw/zinc/16/79/78/168167978.db2.gz	ZQJXNPAEQQFOMM-UHFFFAOYSA-N	0	3	195.262	1.437	20	10		ADCDHN
COCC[NH2+][C@@H](C)c1ccccc1[O-]	19881335	168168935	/nfs/dbraw/zinc/16/89/35/168168935.db2.gz	UIUFBMKFBAGVRC-VIFPVBQESA-N	0	3	195.262	1.689	20	10		ADCDHN
COC[C@@H](C)[NH2+]Cc1ccccc1[O-]	19904495	168180227	/nfs/dbraw/zinc/18/02/27/168180227.db2.gz	DSOJVROVEMOQBX-SECBINFHSA-N	0	3	195.262	1.517	20	10		ADCDHN
COC[C@H](C)[NH2+]Cc1ccccc1[O-]	19904497	168190017	/nfs/dbraw/zinc/19/00/17/168190017.db2.gz	DSOJVROVEMOQBX-VIFPVBQESA-N	0	3	195.262	1.517	20	10		ADCDHN
COc1ccc(CNCCO)cc1C	35052720	168250747	/nfs/dbraw/zinc/25/07/47/168250747.db2.gz	PKCMTWPFSFXSDD-UHFFFAOYSA-N	0	3	195.262	1.086	20	10		ADCDHN
COc1cccc(C[NH2+]C(C)C)c1[O-]	19880577	168268673	/nfs/dbraw/zinc/26/86/73/168268673.db2.gz	SJCPZLUKHLERCI-UHFFFAOYSA-N	0	3	195.262	1.899	20	10		ADCDHN
C[C@@H](CO)[NH2+][C@@H](C)c1ccccc1[O-]	35603371	168350834	/nfs/dbraw/zinc/35/08/34/168350834.db2.gz	IWEZDBFEAYVQBD-IUCAKERBSA-N	0	3	195.262	1.424	20	10		ADCDHN
C[C@@H](CO)[NH2+][C@H](C)c1ccccc1[O-]	35603375	168352451	/nfs/dbraw/zinc/35/24/51/168352451.db2.gz	IWEZDBFEAYVQBD-DTWKUNHWSA-N	0	3	195.262	1.424	20	10		ADCDHN
C[C@@H]([NH3+])c1cc(F)ccc1[O-]	36949604	168371014	/nfs/dbraw/zinc/37/10/14/168371014.db2.gz	SSNRPTHWRFURQQ-RXMQYKEDSA-N	0	3	155.172	1.551	20	10		ADCDHN
C[C@@H]([NH2+]CCN)c1ccccc1[O-]	37712367	168382068	/nfs/dbraw/zinc/38/20/68/168382068.db2.gz	KEDOKCHXSIAHSP-MRVPVSSYSA-N	0	3	180.251	1.002	20	10		ADCDHN
C[C@@H]([NH2+]CCN)c1ccc(F)cc1[O-]	62747661	168382078	/nfs/dbraw/zinc/38/20/78/168382078.db2.gz	YYROFSLKIQPAQR-SSDOTTSWSA-N	0	3	198.241	1.141	20	10		ADCDHN
C[C@@H](NCC[NH3+])c1ccc(F)cc1[O-]	62747661	168382079	/nfs/dbraw/zinc/38/20/79/168382079.db2.gz	YYROFSLKIQPAQR-SSDOTTSWSA-N	0	3	198.241	1.141	20	10		ADCDHN
C[C@@H]([NH2+]CCO)c1cc(F)ccc1[O-]	87111350	168382210	/nfs/dbraw/zinc/38/22/10/168382210.db2.gz	MWPYMHRJYAJCBA-SSDOTTSWSA-N	0	3	199.225	1.174	20	10		ADCDHN
C[C@@H](O)CC[NH2+]Cc1ccccc1[O-]	78781054	168389297	/nfs/dbraw/zinc/38/92/97/168389297.db2.gz	JANBQEIRZVHPOI-SECBINFHSA-N	0	3	195.262	1.253	20	10		ADCDHN
C[C@@H](O)C[NH2+][C@H](C)c1ccccc1[O-]	35602022	168396591	/nfs/dbraw/zinc/39/65/91/168396591.db2.gz	LOTUGSRMSBIYDI-RKDXNWHRSA-N	0	3	195.262	1.424	20	10		ADCDHN
Cc1ccc([C@@H](C)[NH2+]CCO)c([O-])c1	20596883	168834734	/nfs/dbraw/zinc/83/47/34/168834734.db2.gz	ILQMRKZMBSLQLW-SECBINFHSA-N	0	3	195.262	1.344	20	10		ADCDHN
COc1ccc([O-])c(C[NH2+]C(C)C)c1	20085553	171169003	/nfs/dbraw/zinc/16/90/03/171169003.db2.gz	QVSYIFBZVANHSP-UHFFFAOYSA-N	0	3	195.262	1.899	20	10		ADCDHN
COc1ccc(O)c([C@H](N)CF)c1	238379842	344803836	/nfs/dbraw/zinc/80/38/36/344803836.db2.gz	GGIAPYCQPMRRGN-MRVPVSSYSA-N	0	3	185.198	1.370	20	10		ADCDHN
COc1ccc([O-])c([C@@H]([NH3+])CF)c1	238379248	344803873	/nfs/dbraw/zinc/80/38/73/344803873.db2.gz	GGIAPYCQPMRRGN-QMMMGPOBSA-N	0	3	185.198	1.370	20	10		ADCDHN
COc1ccc(O)c([C@@H](N)CF)c1	238379248	344803875	/nfs/dbraw/zinc/80/38/75/344803875.db2.gz	GGIAPYCQPMRRGN-QMMMGPOBSA-N	0	3	185.198	1.370	20	10		ADCDHN
Cc1ccc([C@@H]([NH3+])CF)c([O-])c1	238478585	344808274	/nfs/dbraw/zinc/80/82/74/344808274.db2.gz	CVUATIJAMUIYGO-QMMMGPOBSA-N	0	3	169.199	1.670	20	10		ADCDHN
Cc1ccc([C@H]([NH3+])CF)c([O-])c1	238488769	344808857	/nfs/dbraw/zinc/80/88/57/344808857.db2.gz	CVUATIJAMUIYGO-MRVPVSSYSA-N	0	3	169.199	1.670	20	10		ADCDHN
[NH3+][C@@H](CF)c1cc(F)ccc1[O-]	238573106	344813828	/nfs/dbraw/zinc/81/38/28/344813828.db2.gz	BDHAIDRCEDTQJH-ZETCQYMHSA-N	0	3	173.162	1.501	20	10		ADCDHN
[NH3+][C@@H](CF)c1ccc(O)cc1[O-]	238574563	344813931	/nfs/dbraw/zinc/81/39/31/344813931.db2.gz	ASBJLAUHPDYDBM-ZETCQYMHSA-N	0	3	171.171	1.067	20	10		ADCDHN
[NH3+][C@H](CF)c1ccc(O)cc1[O-]	238685187	344819024	/nfs/dbraw/zinc/81/90/24/344819024.db2.gz	ASBJLAUHPDYDBM-SSDOTTSWSA-N	0	3	171.171	1.067	20	10		ADCDHN
N[C@H](CF)c1cc(O)ccc1O	238684431	344819042	/nfs/dbraw/zinc/81/90/42/344819042.db2.gz	KIUSDNJTSLMCDY-SSDOTTSWSA-N	0	3	171.171	1.067	20	10		ADCDHN
COc1ccc([O-])c(C[NH2+]C2CC2)c1	20083165	229143103	/nfs/dbraw/zinc/14/31/03/229143103.db2.gz	QCWQGRSHTXQMED-UHFFFAOYSA-N	0	3	193.246	1.653	20	10		ADCDHN
CN(C)c1ccc([C@H](N)CF)cc1	107128882	325618634	/nfs/dbraw/zinc/61/86/34/325618634.db2.gz	XYLDCWMOVHAOEM-SNVBAGLBSA-N	0	3	182.242	1.722	20	10		ADCDHN
C[N@@H+]1CCc2cccc([O-])c2C1	14724198	343040241	/nfs/dbraw/zinc/04/02/41/343040241.db2.gz	SVLXGEARAXXBSX-UHFFFAOYSA-N	0	3	163.220	1.380	20	10		ADCDHN
C[N@H+]1CCc2cccc([O-])c2C1	14724198	343040243	/nfs/dbraw/zinc/04/02/43/343040243.db2.gz	SVLXGEARAXXBSX-UHFFFAOYSA-N	0	3	163.220	1.380	20	10		ADCDHN
CCC[NH2+]Cc1cc(OC)ccc1[O-]	20084361	343067261	/nfs/dbraw/zinc/06/72/61/343067261.db2.gz	BUMCNTZREMNLCL-UHFFFAOYSA-N	0	3	195.262	1.900	20	10		ADCDHN
CC[C@H](CO)[NH2+]Cc1ccccc1[O-]	20194715	343068473	/nfs/dbraw/zinc/06/84/73/343068473.db2.gz	RDRXZFLGETYROV-SNVBAGLBSA-N	0	3	195.262	1.253	20	10		ADCDHN
CC[C@@H](CO)[NH2+]Cc1ccccc1[O-]	20194712	343068610	/nfs/dbraw/zinc/06/86/10/343068610.db2.gz	RDRXZFLGETYROV-JTQLQIEISA-N	0	3	195.262	1.253	20	10		ADCDHN
C[C@H](O)C[NH2+][C@H](C)c1ccccc1[O-]	35602021	343133702	/nfs/dbraw/zinc/13/37/02/343133702.db2.gz	LOTUGSRMSBIYDI-DTWKUNHWSA-N	0	3	195.262	1.424	20	10		ADCDHN
C[C@H](O)C[NH2+][C@@H](C)c1ccccc1[O-]	35602019	343133825	/nfs/dbraw/zinc/13/38/25/343133825.db2.gz	LOTUGSRMSBIYDI-IUCAKERBSA-N	0	3	195.262	1.424	20	10		ADCDHN
C[C@H]([NH2+]C[C@@H](C)O)c1ccccc1[O-]	35602020	343133851	/nfs/dbraw/zinc/13/38/51/343133851.db2.gz	LOTUGSRMSBIYDI-BDAKNGLRSA-N	0	3	195.262	1.424	20	10		ADCDHN
C[C@H](CO)[NH2+][C@H](C)c1ccccc1[O-]	35603377	343134005	/nfs/dbraw/zinc/13/40/05/343134005.db2.gz	IWEZDBFEAYVQBD-RKDXNWHRSA-N	0	3	195.262	1.424	20	10		ADCDHN
C[C@H]([NH2+][C@H](C)CO)c1ccccc1[O-]	35603373	343134324	/nfs/dbraw/zinc/13/43/24/343134324.db2.gz	IWEZDBFEAYVQBD-BDAKNGLRSA-N	0	3	195.262	1.424	20	10		ADCDHN
CC(C)c1ccc([O-])c(C[NH3+])c1	39104017	343198999	/nfs/dbraw/zinc/19/89/99/343198999.db2.gz	LWSPQBWZYQXFPB-UHFFFAOYSA-N	0	3	165.236	1.974	20	10		ADCDHN
Cc1ccc([O-])c(C[NH2+]C2CC2)c1	70954450	343543869	/nfs/dbraw/zinc/54/38/69/343543869.db2.gz	BJASEIBJWGLGPX-UHFFFAOYSA-N	0	3	177.247	1.953	20	10		ADCDHN
Cc1ccc([O-])c(C[NH2+]C[C@@H](C)O)c1	70955158	343544343	/nfs/dbraw/zinc/54/43/43/343544343.db2.gz	UBJYEYNUAUOILP-SECBINFHSA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1ccc([O-])c(C[NH2+]C[C@H](C)O)c1	70955161	343544385	/nfs/dbraw/zinc/54/43/85/343544385.db2.gz	UBJYEYNUAUOILP-VIFPVBQESA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1ccc([O-])c(C[NH2+]CCCO)c1	70955041	343544395	/nfs/dbraw/zinc/54/43/95/343544395.db2.gz	OVHCDQKAMVLPGR-UHFFFAOYSA-N	0	3	195.262	1.173	20	10		ADCDHN
Cc1ccc([O-])c(C[NH2+][C@@H](C)CO)c1	70955166	343544425	/nfs/dbraw/zinc/54/44/25/343544425.db2.gz	FJFMPXVTHQJHFR-VIFPVBQESA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1ccc([O-])c(C[NH2+][C@H](C)CO)c1	70955170	343544531	/nfs/dbraw/zinc/54/45/31/343544531.db2.gz	FJFMPXVTHQJHFR-SECBINFHSA-N	0	3	195.262	1.171	20	10		ADCDHN
CC[C@H]([NH3+])c1cc(F)ccc1[O-]	71464706	343552758	/nfs/dbraw/zinc/55/27/58/343552758.db2.gz	JVIRFYQQOSINHU-QMMMGPOBSA-N	0	3	169.199	1.941	20	10		ADCDHN
C[C@H](O)CC[NH2+]Cc1ccccc1[O-]	78781051	343585307	/nfs/dbraw/zinc/58/53/07/343585307.db2.gz	JANBQEIRZVHPOI-VIFPVBQESA-N	0	3	195.262	1.253	20	10		ADCDHN
C[C@H]([NH2+]CCO)c1cc(F)ccc1[O-]	87111349	343657806	/nfs/dbraw/zinc/65/78/06/343657806.db2.gz	MWPYMHRJYAJCBA-ZETCQYMHSA-N	0	3	199.225	1.174	20	10		ADCDHN
[NH3+][C@H](CF)c1ccccc1[O-]	107117873	343740569	/nfs/dbraw/zinc/74/05/69/343740569.db2.gz	QSGAECCCTPMXJM-SSDOTTSWSA-N	0	3	155.172	1.362	20	10		ADCDHN
[NH3+][C@@H](CF)c1ccccc1[O-]	107117876	343741149	/nfs/dbraw/zinc/74/11/49/343741149.db2.gz	QSGAECCCTPMXJM-ZETCQYMHSA-N	0	3	155.172	1.362	20	10		ADCDHN
COc1ccc([O-])c([C@H]([NH3+])CF)c1	238379842	344803835	/nfs/dbraw/zinc/80/38/35/344803835.db2.gz	GGIAPYCQPMRRGN-MRVPVSSYSA-N	0	3	185.198	1.370	20	10		ADCDHN
Cc1ccc([O-])c([C@@H]([NH3+])CF)c1	238457512	344807465	/nfs/dbraw/zinc/80/74/65/344807465.db2.gz	FCSMJQHYFWKVJE-QMMMGPOBSA-N	0	3	169.199	1.670	20	10		ADCDHN
Cc1ccc([O-])c([C@H]([NH3+])CF)c1	238457990	344807569	/nfs/dbraw/zinc/80/75/69/344807569.db2.gz	FCSMJQHYFWKVJE-MRVPVSSYSA-N	0	3	169.199	1.670	20	10		ADCDHN
N[C@@H](CF)c1cc(O)ccc1O	238573389	344813835	/nfs/dbraw/zinc/81/38/35/344813835.db2.gz	KIUSDNJTSLMCDY-ZETCQYMHSA-N	0	3	171.171	1.067	20	10		ADCDHN
[NH3+][C@H](CF)c1cc(F)ccc1[O-]	238684220	344819077	/nfs/dbraw/zinc/81/90/77/344819077.db2.gz	BDHAIDRCEDTQJH-SSDOTTSWSA-N	0	3	173.162	1.501	20	10		ADCDHN
CCOc1cccc(C[NH2+]C)c1[O-]	22149248	351412136	/nfs/dbraw/zinc/41/21/36/351412136.db2.gz	KQUHVXLBDZFAKA-UHFFFAOYSA-N	0	3	181.235	1.510	20	10		ADCDHN
CC(C)(O)C[NH2+]Cc1ccccc1[O-]	82687384	351641578	/nfs/dbraw/zinc/64/15/78/351641578.db2.gz	MDRADCDTFLXMDF-UHFFFAOYSA-N	0	3	195.262	1.253	20	10		ADCDHN
CN(C)c1ccc([C@@H](N)CF)cc1	107128885	351718179	/nfs/dbraw/zinc/71/81/79/351718179.db2.gz	XYLDCWMOVHAOEM-JTQLQIEISA-N	0	3	182.242	1.722	20	10		ADCDHN
COc1ccc([C@H]([NH3+])CF)c([O-])c1	238349147	371727634	/nfs/dbraw/zinc/72/76/34/371727634.db2.gz	GXLUOSVCDFTKMN-MRVPVSSYSA-N	0	3	185.198	1.370	20	10		ADCDHN
Cc1cccc(C[N@H+](C)CCO)c1[O-]	132473595	573298488	/nfs/dbraw/zinc/29/84/88/573298488.db2.gz	PCGOWBPNKAPMIF-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
Cc1cccc(C[N@@H+](C)CCO)c1[O-]	132473595	573298497	/nfs/dbraw/zinc/29/84/97/573298497.db2.gz	PCGOWBPNKAPMIF-UHFFFAOYSA-N	0	3	195.262	1.125	20	10		ADCDHN
Cc1cc(C)c([C@@H]([NH3+])CF)c([O-])c1	238546395	573861772	/nfs/dbraw/zinc/86/17/72/573861772.db2.gz	WHSBPOXJCFKRER-QMMMGPOBSA-N	0	3	183.226	1.978	20	10		ADCDHN
[O-]c1ccccc1C[NH2+][C@@H]1CC[C@H]1O	306516333	629705156	/nfs/dbraw/zinc/70/51/56/629705156.db2.gz	XSSBOJVXYSBVHV-MWLCHTKSSA-N	0	3	193.246	1.005	20	10		ADCDHN
Cc1cccc(CNCCF)c1O	308192326	629843316	/nfs/dbraw/zinc/84/33/16/629843316.db2.gz	OPOINLZWUACMFW-UHFFFAOYSA-N	0	3	183.226	1.760	20	10		ADCDHN
C[C@@H](O)C[N@H+](C)Cc1ccccc1[O-]	328590468	630020476	/nfs/dbraw/zinc/02/04/76/630020476.db2.gz	DMIUIVSQDDHVFZ-SECBINFHSA-N	0	3	195.262	1.205	20	10		ADCDHN
C[C@@H](O)C[N@@H+](C)Cc1ccccc1[O-]	328590468	630020478	/nfs/dbraw/zinc/02/04/78/630020478.db2.gz	DMIUIVSQDDHVFZ-SECBINFHSA-N	0	3	195.262	1.205	20	10		ADCDHN
C[C@H](O)C[N@H+](C)Cc1ccccc1[O-]	328590469	630021231	/nfs/dbraw/zinc/02/12/31/630021231.db2.gz	DMIUIVSQDDHVFZ-VIFPVBQESA-N	0	3	195.262	1.205	20	10		ADCDHN
C[C@H](O)C[N@@H+](C)Cc1ccccc1[O-]	328590469	630021235	/nfs/dbraw/zinc/02/12/35/630021235.db2.gz	DMIUIVSQDDHVFZ-VIFPVBQESA-N	0	3	195.262	1.205	20	10		ADCDHN
[O-]c1ccccc1C[NH2+]CCCCO	162952854	630052858	/nfs/dbraw/zinc/05/28/58/630052858.db2.gz	FLTJGBCSYBSEAT-UHFFFAOYSA-N	0	3	195.262	1.254	20	10		ADCDHN
CO[C@H](C)C[NH2+]Cc1ccccc1[O-]	162955548	630053098	/nfs/dbraw/zinc/05/30/98/630053098.db2.gz	IVMHTPJYIHTWGZ-SECBINFHSA-N	0	3	195.262	1.517	20	10		ADCDHN
CO[C@@H](C)C[NH2+]Cc1ccccc1[O-]	162955430	630054046	/nfs/dbraw/zinc/05/40/46/630054046.db2.gz	IVMHTPJYIHTWGZ-VIFPVBQESA-N	0	3	195.262	1.517	20	10		ADCDHN
C[N@H+](Cc1ccccc1[O-])C1CC1	306695742	630129477	/nfs/dbraw/zinc/12/94/77/630129477.db2.gz	VLZNIRRGSBCABB-UHFFFAOYSA-N	0	3	177.247	1.986	20	10		ADCDHN
C[N@@H+](Cc1ccccc1[O-])C1CC1	306695742	630129487	/nfs/dbraw/zinc/12/94/87/630129487.db2.gz	VLZNIRRGSBCABB-UHFFFAOYSA-N	0	3	177.247	1.986	20	10		ADCDHN
[O-]c1ccccc1C[NH2+]CCCF	157489788	630199244	/nfs/dbraw/zinc/19/92/44/630199244.db2.gz	PIFGULJVDVYCFE-UHFFFAOYSA-N	0	3	183.226	1.841	20	10		ADCDHN
COc1ccc([C@@H]([NH3+])CF)c([O-])c1	238402069	630397888	/nfs/dbraw/zinc/39/78/88/630397888.db2.gz	GXLUOSVCDFTKMN-QMMMGPOBSA-N	0	3	185.198	1.370	20	10		ADCDHN
[O-]c1ccccc1C[NH2+]CCF	162954242	630753501	/nfs/dbraw/zinc/75/35/01/630753501.db2.gz	VUJKZIUGNDNLAN-UHFFFAOYSA-N	0	3	169.199	1.451	20	10		ADCDHN
Cc1ccc(C[NH2+]C[C@@H](C)O)c([O-])c1	83342293	630834184	/nfs/dbraw/zinc/83/41/84/630834184.db2.gz	CDXBAPOCKDGGCP-SECBINFHSA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1ccc(C[NH2+]C[C@H](C)O)c([O-])c1	83342294	630834528	/nfs/dbraw/zinc/83/45/28/630834528.db2.gz	CDXBAPOCKDGGCP-VIFPVBQESA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1ccc(C[NH2+]CCCO)c([O-])c1	83342298	630835928	/nfs/dbraw/zinc/83/59/28/630835928.db2.gz	QYYZRGMQIJOWRV-UHFFFAOYSA-N	0	3	195.262	1.173	20	10		ADCDHN
COCC[NH2+]Cc1ccc(C)cc1[O-]	83342288	630837026	/nfs/dbraw/zinc/83/70/26/630837026.db2.gz	QQXISIQSJMXKJY-UHFFFAOYSA-N	0	3	195.262	1.437	20	10		ADCDHN
[O-]c1ccc(F)cc1C[NH2+]CCCO	83343151	630847340	/nfs/dbraw/zinc/84/73/40/630847340.db2.gz	XLVNHGDFQQWGER-UHFFFAOYSA-N	0	3	199.225	1.003	20	10		ADCDHN
C[C@H]([NH2+]CCN)c1ccc(F)cc1[O-]	62747660	630885605	/nfs/dbraw/zinc/88/56/05/630885605.db2.gz	YYROFSLKIQPAQR-ZETCQYMHSA-N	0	3	198.241	1.141	20	10		ADCDHN
C[C@H](CCO)[NH2+]Cc1ccccc1[O-]	96811503	631165357	/nfs/dbraw/zinc/16/53/57/631165357.db2.gz	QEDAEHKMYVZKNA-SECBINFHSA-N	0	3	195.262	1.253	20	10		ADCDHN
C[C@@H](CCO)[NH2+]Cc1ccccc1[O-]	96811502	631165749	/nfs/dbraw/zinc/16/57/49/631165749.db2.gz	QEDAEHKMYVZKNA-VIFPVBQESA-N	0	3	195.262	1.253	20	10		ADCDHN
Cc1cccc([O-])c1C[NH2+][C@@H](C)CO	877071165	1224361377	/nfs/dbraw/zinc/36/13/77/1224361377.db2.gz	FUTWQPJVWMNIQF-VIFPVBQESA-N	0	3	195.262	1.171	20	10		ADCDHN
Cc1ccc(C[NH2+][C@@H](C)CO)c([O-])c1	877071489	1224361394	/nfs/dbraw/zinc/36/13/94/1224361394.db2.gz	PGYOXSFSAQFPFE-VIFPVBQESA-N	0	3	195.262	1.171	20	10		ADCDHN