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]1C[C@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832828	605896655	/nfs/dbraw/zinc/89/66/55/605896655.db2.gz	UZPRBIJLHLUHBR-DTWKUNHWSA-N	0	1	298.343	-0.478	20	50		CBGDMN
C[C@H]1C[C@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832828	605896658	/nfs/dbraw/zinc/89/66/58/605896658.db2.gz	UZPRBIJLHLUHBR-DTWKUNHWSA-N	0	1	298.343	-0.478	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	ZINC000830596429	601210224	/nfs/dbraw/zinc/21/02/24/601210224.db2.gz	MLDVDUHMLABWRD-BDAKNGLRSA-N	0	1	271.317	-0.414	20	50		CBGDMN
C[C@@H]1C[N@@H+](CC(=O)NNC(=O)C2CC2)C[C@@H]1C(=O)[O-]	ZINC000828441909	601505285	/nfs/dbraw/zinc/50/52/85/601505285.db2.gz	VKPURPBKPBAOSM-APPZFPTMSA-N	0	1	269.301	-0.804	20	50		CBGDMN
CCC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@@](C)(C(=O)[O-])C1	ZINC000828570436	601913985	/nfs/dbraw/zinc/91/39/85/601913985.db2.gz	DUOTZFACRXGRRE-QPUJVOFHSA-N	0	1	271.317	-0.271	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@H]1CCC[C@H](NC(=O)[O-])C1	ZINC000828008822	603559115	/nfs/dbraw/zinc/55/91/15/603559115.db2.gz	IUSXRVZIFQNHOT-IUCAKERBSA-N	0	1	286.332	-0.478	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)C1(CNC(=O)[O-])CCCC1	ZINC000828008831	603797469	/nfs/dbraw/zinc/79/74/69/603797469.db2.gz	IWSIBQJSKQLBHX-UHFFFAOYSA-N	0	1	286.332	-0.477	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)NC[C@H]1CC[N@H+](C2CC2)C1	ZINC000834204594	605530028	/nfs/dbraw/zinc/53/00/28/605530028.db2.gz	IOTBTZXUVQVXKT-MRVPVSSYSA-N	0	1	299.331	-0.931	20	50		CBGDMN
CN(NC(=O)c1sccc1-c1nn[nH]n1)C(N)=O	ZINC000826004138	608863421	/nfs/dbraw/zinc/86/34/21/608863421.db2.gz	KJCRVVJLQHJXHP-UHFFFAOYSA-N	0	1	267.274	-0.417	20	50		CBGDMN
C[C@@H]1C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@H]1C(=O)[O-]	ZINC000828441931	601531083	/nfs/dbraw/zinc/53/10/83/601531083.db2.gz	VMNVJKVIAOMZMX-RKDXNWHRSA-N	0	1	285.344	-0.168	20	50		CBGDMN
C[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)C2CC2)C1	ZINC000828024299	601944415	/nfs/dbraw/zinc/94/44/15/601944415.db2.gz	MRNXPALKMCRJJF-GFCCVEGCSA-N	0	1	269.301	-0.660	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)CN(CC1CC1)C(=O)[O-]	ZINC000828010661	603559337	/nfs/dbraw/zinc/55/93/37/603559337.db2.gz	SWTMJLJZHNVXSJ-UHFFFAOYSA-N	0	1	272.305	-0.915	20	50		CBGDMN
O=C([O-])NNC(=O)[C@@]1(O)CC[N@@H+](Cc2ccccc2)C1	ZINC000832745489	603629067	/nfs/dbraw/zinc/62/90/67/603629067.db2.gz	XKUBDQDUIRNCGK-CYBMUJFWSA-N	0	1	279.296	-0.078	20	50		CBGDMN
C[N@@H+](CC(=O)NNC(=O)C1CC1)C1CCN(C(=O)[O-])CC1	ZINC000828107670	603990808	/nfs/dbraw/zinc/99/08/08/603990808.db2.gz	AFCKCJLBDUBJQZ-UHFFFAOYSA-N	0	1	298.343	-0.382	20	50		CBGDMN
C[C@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@@H+]1C	ZINC000825778964	604826309	/nfs/dbraw/zinc/82/63/09/604826309.db2.gz	URQRLHLGBCYDBS-ZETCQYMHSA-N	0	1	257.294	-0.367	20	50		CBGDMN
C[C@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@H+]1C	ZINC000825778964	604826313	/nfs/dbraw/zinc/82/63/13/604826313.db2.gz	URQRLHLGBCYDBS-ZETCQYMHSA-N	0	1	257.294	-0.367	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1	ZINC000834202744	605525511	/nfs/dbraw/zinc/52/55/11/605525511.db2.gz	ZKFOMZONSRBIRP-VIFPVBQESA-N	0	1	299.331	-0.931	20	50		CBGDMN
O=C([O-])NCCC(=O)NN=C1CC[N@H+]2CCC[C@H]12	ZINC000834228083	605748527	/nfs/dbraw/zinc/74/85/27/605748527.db2.gz	ZHVYYQQUCDMSNI-SECBINFHSA-N	0	1	254.290	-0.016	20	50		CBGDMN
O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1ncn[nH]1	ZINC000826447364	607345168	/nfs/dbraw/zinc/34/51/68/607345168.db2.gz	BRFUTYXFCTWMGB-UHFFFAOYSA-N	0	1	271.244	-0.258	20	50		CBGDMN
O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1nc[nH]n1	ZINC000826447364	607345170	/nfs/dbraw/zinc/34/51/70/607345170.db2.gz	BRFUTYXFCTWMGB-UHFFFAOYSA-N	0	1	271.244	-0.258	20	50		CBGDMN
C[C@H]1C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@H]1C(=O)[O-]	ZINC000828441927	601531035	/nfs/dbraw/zinc/53/10/35/601531035.db2.gz	VMNVJKVIAOMZMX-DTWKUNHWSA-N	0	1	285.344	-0.168	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@]1(C)CCN(C(=O)[O-])C1	ZINC000828009960	604063519	/nfs/dbraw/zinc/06/35/19/604063519.db2.gz	PZHONQLLJKHCCM-NSHDSACASA-N	0	1	272.305	-0.915	20	50		CBGDMN
C[N@H+](CC(=O)NNC(=O)C1CC1)C1(C(=O)[O-])CCCC1	ZINC000830676560	604458298	/nfs/dbraw/zinc/45/82/98/604458298.db2.gz	QIRXIZKBBLIVDP-UHFFFAOYSA-N	0	1	283.328	-0.127	20	50		CBGDMN
C[N@@H+](CC(=O)NNC(=O)C1CC1)C1(C(=O)[O-])CCCC1	ZINC000830676560	604458301	/nfs/dbraw/zinc/45/83/01/604458301.db2.gz	QIRXIZKBBLIVDP-UHFFFAOYSA-N	0	1	283.328	-0.127	20	50		CBGDMN
C[C@H](C[N@@H+](CC(=O)NNC(=O)C1CC1)C1CC1)C(=O)[O-]	ZINC000827450193	604739430	/nfs/dbraw/zinc/73/94/30/604739430.db2.gz	TWBPPOJTZXZDDZ-MRVPVSSYSA-N	0	1	283.328	-0.271	20	50		CBGDMN
O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cnn[nH]1	ZINC000826446654	607349986	/nfs/dbraw/zinc/34/99/86/607349986.db2.gz	TZBCFQXJNMHKSG-UHFFFAOYSA-N	0	1	271.244	-0.258	20	50		CBGDMN
C[C@@H](C[N@@H+](C)CC(=O)NNC(=O)C(C)(C)C)C(=O)[O-]	ZINC000827442477	601010476	/nfs/dbraw/zinc/01/04/76/601010476.db2.gz	MMABZZPFKNQLSC-QMMMGPOBSA-N	0	1	273.333	-0.168	20	50		CBGDMN
C[C@H]1C[N@@H+](CC(=O)NNC(=O)C2CC2)C[C@@H]1C(=O)[O-]	ZINC000828441911	601505392	/nfs/dbraw/zinc/50/53/92/601505392.db2.gz	VKPURPBKPBAOSM-CBAPKCEASA-N	0	1	269.301	-0.804	20	50		CBGDMN
CCC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@H](C(=O)[O-])[C@H](C)C1	ZINC000828570357	601515799	/nfs/dbraw/zinc/51/57/99/601515799.db2.gz	AURFSJAZSACQKY-VGMNWLOBSA-N	0	1	271.317	-0.415	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@H]1CC[C@H](NC(=O)[O-])C1	ZINC000828008107	603559185	/nfs/dbraw/zinc/55/91/85/603559185.db2.gz	DNRNMLKZDKLHRB-SFYZADRCSA-N	0	1	272.305	-0.868	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)C[C@H]1CCCN1C(=O)[O-]	ZINC000828008122	603559293	/nfs/dbraw/zinc/55/92/93/603559293.db2.gz	DRSDLJFIGLFIHN-MRVPVSSYSA-N	0	1	272.305	-0.772	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)N[C@@H]1CC[N@H+]2CCCC[C@@H]12	ZINC000834201653	605513648	/nfs/dbraw/zinc/51/36/48/605513648.db2.gz	ITUXOYYAGRHHGQ-BDAKNGLRSA-N	0	1	299.331	-0.789	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1	ZINC000834202743	605525685	/nfs/dbraw/zinc/52/56/85/605525685.db2.gz	ZKFOMZONSRBIRP-SECBINFHSA-N	0	1	299.331	-0.931	20	50		CBGDMN
O=C(NNc1cc[nH+]cc1)c1ccc(-c2nn[n-]n2)nc1	ZINC000826449356	609172847	/nfs/dbraw/zinc/17/28/47/609172847.db2.gz	OIPMARBKELKOMG-UHFFFAOYSA-N	0	1	282.267	-0.165	20	50		CBGDMN
CCC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@@H](C(=O)[O-])C1	ZINC000828570355	601516025	/nfs/dbraw/zinc/51/60/25/601516025.db2.gz	AURFSJAZSACQKY-CIUDSAMLSA-N	0	1	271.317	-0.415	20	50		CBGDMN
C[C@H]1C[N@@H+](CC(=O)NNC(=O)C2CC2)C[C@H]1C(=O)[O-]	ZINC000828441913	601505231	/nfs/dbraw/zinc/50/52/31/601505231.db2.gz	VKPURPBKPBAOSM-IONNQARKSA-N	0	1	269.301	-0.804	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@H]1CCC[C@@H](NC(=O)[O-])C1	ZINC000828008821	603559234	/nfs/dbraw/zinc/55/92/34/603559234.db2.gz	IUSXRVZIFQNHOT-DTWKUNHWSA-N	0	1	286.332	-0.478	20	50		CBGDMN
C[C@H](CNC(=O)NNC(=O)[O-])CN1CC[NH+](C)CC1	ZINC000824940392	604167735	/nfs/dbraw/zinc/16/77/35/604167735.db2.gz	XTKCLCNJKYWLST-SECBINFHSA-N	0	1	273.337	-0.648	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12	ZINC000834201656	605513619	/nfs/dbraw/zinc/51/36/19/605513619.db2.gz	ITUXOYYAGRHHGQ-DTWKUNHWSA-N	0	1	299.331	-0.789	20	50		CBGDMN
C[C@H]1C[N@@H+](C2CC2)CC1=NNC(=O)NCC(=O)[O-]	ZINC000833627813	605585473	/nfs/dbraw/zinc/58/54/73/605585473.db2.gz	VDNGIIITYDIUCY-ZETCQYMHSA-N	0	1	254.290	-0.160	20	50		CBGDMN
C[C@H]1C[N@H+](C2CC2)CC1=NNC(=O)NCC(=O)[O-]	ZINC000833627813	605585477	/nfs/dbraw/zinc/58/54/77/605585477.db2.gz	VDNGIIITYDIUCY-ZETCQYMHSA-N	0	1	254.290	-0.160	20	50		CBGDMN
O=C([O-])NCCNC(=O)NN=C1CC[N@H+]2CCC[C@@H]12	ZINC000834243785	606006863	/nfs/dbraw/zinc/00/68/63/606006863.db2.gz	UPFIILNTLSXZRU-VIFPVBQESA-N	0	1	269.305	-0.223	20	50		CBGDMN
O=C(NN=c1ncc(F)c[nH]1)c1cc(-c2nn[nH]n2)c[nH]1	ZINC000826449881	608022962	/nfs/dbraw/zinc/02/29/62/608022962.db2.gz	NMHHRQRJRODTQG-UHFFFAOYSA-N	0	1	289.234	-0.119	20	50		CBGDMN
CC[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C	ZINC000829701592	600993347	/nfs/dbraw/zinc/99/33/47/600993347.db2.gz	IKLFOHRHEJPPRX-UHFFFAOYSA-N	0	1	273.333	-0.024	20	50		CBGDMN
CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1	ZINC000826135106	601033919	/nfs/dbraw/zinc/03/39/19/601033919.db2.gz	XVPYHKGCGZNXFT-VIFPVBQESA-N	0	1	285.344	-0.024	20	50		CBGDMN
CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@H](C(=O)[O-])C1	ZINC000826135106	601033922	/nfs/dbraw/zinc/03/39/22/601033922.db2.gz	XVPYHKGCGZNXFT-VIFPVBQESA-N	0	1	285.344	-0.024	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@H]1CC[C@H](NC(=O)[O-])C1	ZINC000828008109	603559441	/nfs/dbraw/zinc/55/94/41/603559441.db2.gz	DNRNMLKZDKLHRB-YUMQZZPRSA-N	0	1	272.305	-0.868	20	50		CBGDMN
CN(C)c1[nH+]cc(CNC(=O)NNC(=O)[O-])n1C	ZINC000828081654	603655373	/nfs/dbraw/zinc/65/53/73/603655373.db2.gz	YRFKURILDKJTEE-UHFFFAOYSA-N	0	1	256.266	-0.532	20	50		CBGDMN
O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cnn[nH]1	ZINC000826448365	607727360	/nfs/dbraw/zinc/72/73/60/607727360.db2.gz	SDWOTZGDMUTWQY-UHFFFAOYSA-N	0	1	271.244	-0.258	20	50		CBGDMN
CN(NC(=O)c1cc(-c2nn[nH]n2)cs1)C(N)=O	ZINC000826004157	609394584	/nfs/dbraw/zinc/39/45/84/609394584.db2.gz	LFDHMLBKKVTGKS-UHFFFAOYSA-N	0	1	267.274	-0.417	20	50		CBGDMN
C[C@@H]1C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@@H]1C(=O)[O-]	ZINC000828441925	601531067	/nfs/dbraw/zinc/53/10/67/601531067.db2.gz	VMNVJKVIAOMZMX-BDAKNGLRSA-N	0	1	285.344	-0.168	20	50		CBGDMN
CC[NH+]1CCN(C[C@@H](C)CNC(=O)NNC(=O)[O-])CC1	ZINC000827224021	604170040	/nfs/dbraw/zinc/17/00/40/604170040.db2.gz	YTYANRJULMOXHA-JTQLQIEISA-N	0	1	287.364	-0.258	20	50		CBGDMN
C[C@@H]1C[C@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832830	605896881	/nfs/dbraw/zinc/89/68/81/605896881.db2.gz	UZPRBIJLHLUHBR-RKDXNWHRSA-N	0	1	298.343	-0.478	20	50		CBGDMN
C[C@@H]1C[C@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832830	605896885	/nfs/dbraw/zinc/89/68/85/605896885.db2.gz	UZPRBIJLHLUHBR-RKDXNWHRSA-N	0	1	298.343	-0.478	20	50		CBGDMN
O=C(NN=c1ncc(F)c[nH]1)c1ccc(-c2nn[nH]n2)[nH]1	ZINC000826449981	608075930	/nfs/dbraw/zinc/07/59/30/608075930.db2.gz	RNQHLTGGXJIFJG-UHFFFAOYSA-N	0	1	289.234	-0.119	20	50		CBGDMN
C[C@H](C[N@@H+](C)CC(=O)NNC(=O)C(C)(C)C)C(=O)[O-]	ZINC000827442476	601010838	/nfs/dbraw/zinc/01/08/38/601010838.db2.gz	MMABZZPFKNQLSC-MRVPVSSYSA-N	0	1	273.333	-0.168	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCC[C@@H](NC(=O)[O-])C1	ZINC000828008823	603559153	/nfs/dbraw/zinc/55/91/53/603559153.db2.gz	IUSXRVZIFQNHOT-RKDXNWHRSA-N	0	1	286.332	-0.478	20	50		CBGDMN
NC(=O)[C@@H]1CCC[N@@H+](CCCNC(=O)NNC(=O)[O-])C1	ZINC000831177820	604148297	/nfs/dbraw/zinc/14/82/97/604148297.db2.gz	AYBYCXWGKLBFMJ-MRVPVSSYSA-N	0	1	287.320	-0.944	20	50		CBGDMN
O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccccc1	ZINC000826425467	607712654	/nfs/dbraw/zinc/71/26/54/607712654.db2.gz	FOLGANZABZQYMS-UHFFFAOYSA-N	0	1	285.271	-0.399	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)N[C@H]1CC[N@H+]2CCCC[C@@H]12	ZINC000834201657	605514134	/nfs/dbraw/zinc/51/41/34/605514134.db2.gz	ITUXOYYAGRHHGQ-IUCAKERBSA-N	0	1	299.331	-0.789	20	50		CBGDMN
C[C@H]1CC(=NNC(=O)NCC(=O)[O-])C[N@@H+]1C1CC1	ZINC000833586574	605591330	/nfs/dbraw/zinc/59/13/30/605591330.db2.gz	GOBMNVCYDDMEQR-ZETCQYMHSA-N	0	1	254.290	-0.017	20	50		CBGDMN
C[C@H]1CC(=NNC(=O)NCC(=O)[O-])C[N@H+]1C1CC1	ZINC000833586574	605591334	/nfs/dbraw/zinc/59/13/34/605591334.db2.gz	GOBMNVCYDDMEQR-ZETCQYMHSA-N	0	1	254.290	-0.017	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1	ZINC000830596432	601210349	/nfs/dbraw/zinc/21/03/49/601210349.db2.gz	MLDVDUHMLABWRD-RKDXNWHRSA-N	0	1	271.317	-0.414	20	50		CBGDMN
CCC(=O)NNC(=O)[C@@H](C)[N@H+]1CC[C@](C)(C(=O)[O-])C1	ZINC000828570434	601914097	/nfs/dbraw/zinc/91/40/97/601914097.db2.gz	DUOTZFACRXGRRE-PELKAZGASA-N	0	1	271.317	-0.271	20	50		CBGDMN
C[N@@H+](CCCNC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C	ZINC000828303006	603563589	/nfs/dbraw/zinc/56/35/89/603563589.db2.gz	WZLWBZYJCVYKGQ-UHFFFAOYSA-N	0	1	288.348	-0.231	20	50		CBGDMN
C[N@H+](CCCNC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C	ZINC000828303006	603563587	/nfs/dbraw/zinc/56/35/87/603563587.db2.gz	WZLWBZYJCVYKGQ-UHFFFAOYSA-N	0	1	288.348	-0.231	20	50		CBGDMN
NC(=O)[C@H]1CCC[N@@H+](CCCNC(=O)NNC(=O)[O-])C1	ZINC000831177826	604148553	/nfs/dbraw/zinc/14/85/53/604148553.db2.gz	AYBYCXWGKLBFMJ-QMMMGPOBSA-N	0	1	287.320	-0.944	20	50		CBGDMN
CC[NH+]1CCN(C[C@H](C)CNC(=O)NNC(=O)[O-])CC1	ZINC000827224038	604169788	/nfs/dbraw/zinc/16/97/88/604169788.db2.gz	YTYANRJULMOXHA-SNVBAGLBSA-N	0	1	287.364	-0.258	20	50		CBGDMN
O=C(NNc1cccc(-c2nn[nH]n2)c1)c1ncn[nH]1	ZINC000826449407	607719876	/nfs/dbraw/zinc/71/98/76/607719876.db2.gz	QMUCZZFKVRMXTK-UHFFFAOYSA-N	0	1	271.244	-0.258	20	50		CBGDMN
O=C(NNc1cccc(-c2nn[nH]n2)c1)c1nc[nH]n1	ZINC000826449407	607719878	/nfs/dbraw/zinc/71/98/78/607719878.db2.gz	QMUCZZFKVRMXTK-UHFFFAOYSA-N	0	1	271.244	-0.258	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)Cn1c[nH+]c2c1CCCC2	ZINC000834202479	605454577	/nfs/dbraw/zinc/45/45/77/605454577.db2.gz	VCDGJLMVCKVOAE-UHFFFAOYSA-N	0	1	295.299	-0.823	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@H]1CC[C@@H](NC(=O)[O-])C1	ZINC000828008103	603559604	/nfs/dbraw/zinc/55/96/04/603559604.db2.gz	DNRNMLKZDKLHRB-HTQZYQBOSA-N	0	1	272.305	-0.868	20	50		CBGDMN
O=C([O-])NNC(=O)[C@]1(O)CC[N@@H+](Cc2ccccc2)C1	ZINC000832745491	603629301	/nfs/dbraw/zinc/62/93/01/603629301.db2.gz	XKUBDQDUIRNCGK-ZDUSSCGKSA-N	0	1	279.296	-0.078	20	50		CBGDMN
C[C@@H](CNC(=O)NNC(=O)[O-])CN1CC[NH+](C)CC1	ZINC000824940393	604167826	/nfs/dbraw/zinc/16/78/26/604167826.db2.gz	XTKCLCNJKYWLST-VIFPVBQESA-N	0	1	273.337	-0.648	20	50		CBGDMN
C[C@@H](C[N@@H+](CC(=O)NNC(=O)C1CC1)C1CC1)C(=O)[O-]	ZINC000827450194	604738823	/nfs/dbraw/zinc/73/88/23/604738823.db2.gz	TWBPPOJTZXZDDZ-QMMMGPOBSA-N	0	1	283.328	-0.271	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)c1ccc(C(=O)[O-])c(F)c1	ZINC000830596596	604996691	/nfs/dbraw/zinc/99/66/91/604996691.db2.gz	VOIKXNQYDIWJTD-UHFFFAOYSA-N	0	1	283.259	-0.154	20	50		CBGDMN
C[C@@H]1CC(=NNC(=O)NCC(=O)[O-])C[N@@H+]1C1CC1	ZINC000833586573	605590830	/nfs/dbraw/zinc/59/08/30/605590830.db2.gz	GOBMNVCYDDMEQR-SSDOTTSWSA-N	0	1	254.290	-0.017	20	50		CBGDMN
C[C@@H]1CC(=NNC(=O)NCC(=O)[O-])C[N@H+]1C1CC1	ZINC000833586573	605590835	/nfs/dbraw/zinc/59/08/35/605590835.db2.gz	GOBMNVCYDDMEQR-SSDOTTSWSA-N	0	1	254.290	-0.017	20	50		CBGDMN
C[C@H]1C[C@@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832829	605896606	/nfs/dbraw/zinc/89/66/06/605896606.db2.gz	UZPRBIJLHLUHBR-IUCAKERBSA-N	0	1	298.343	-0.478	20	50		CBGDMN
C[C@H]1C[C@@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832829	605896612	/nfs/dbraw/zinc/89/66/12/605896612.db2.gz	UZPRBIJLHLUHBR-IUCAKERBSA-N	0	1	298.343	-0.478	20	50		CBGDMN
O=C(NN=c1ncc(F)c[nH]1)c1c[nH]c(-c2nn[nH]n2)c1	ZINC000826449916	609230586	/nfs/dbraw/zinc/23/05/86/609230586.db2.gz	OPNXFNBFDYOQEM-UHFFFAOYSA-N	0	1	289.234	-0.119	20	50		CBGDMN
CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1	ZINC000826135105	600996452	/nfs/dbraw/zinc/99/64/52/600996452.db2.gz	XVPYHKGCGZNXFT-SECBINFHSA-N	0	1	285.344	-0.024	20	50		CBGDMN
CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@@H](C(=O)[O-])C1	ZINC000826135105	600996454	/nfs/dbraw/zinc/99/64/54/600996454.db2.gz	XVPYHKGCGZNXFT-SECBINFHSA-N	0	1	285.344	-0.024	20	50		CBGDMN
CC(C)(C)C(=O)NNC(=O)C[N@H+]1CC[C@](C)(C(=O)[O-])C1	ZINC000826134944	601939628	/nfs/dbraw/zinc/93/96/28/601939628.db2.gz	KTJQWSZOHJNMDR-ZDUSSCGKSA-N	0	1	285.344	-0.024	20	50		CBGDMN
C[C@H]1C[N@H+](C)CC1=NNC(=O)NCCNC(=O)[O-]	ZINC000826049629	603725843	/nfs/dbraw/zinc/72/58/43/603725843.db2.gz	NQSSOMKBYHWCGQ-ZETCQYMHSA-N	0	1	257.294	-0.509	20	50		CBGDMN
C[C@H]1C[N@@H+](C)CC1=NNC(=O)NCCNC(=O)[O-]	ZINC000826049629	603725846	/nfs/dbraw/zinc/72/58/46/603725846.db2.gz	NQSSOMKBYHWCGQ-ZETCQYMHSA-N	0	1	257.294	-0.509	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)N[C@@H]1CC[N@H+]2CCCC[C@H]12	ZINC000834201658	605513775	/nfs/dbraw/zinc/51/37/75/605513775.db2.gz	ITUXOYYAGRHHGQ-RKDXNWHRSA-N	0	1	299.331	-0.789	20	50		CBGDMN
CCC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@](C)(C(=O)[O-])C1	ZINC000828570437	601913838	/nfs/dbraw/zinc/91/38/38/601913838.db2.gz	DUOTZFACRXGRRE-UFBFGSQYSA-N	0	1	271.317	-0.271	20	50		CBGDMN
CC(C)(C)C(=O)NNC(=O)C[N@H+]1CC[C@@](C)(C(=O)[O-])C1	ZINC000826134943	601939651	/nfs/dbraw/zinc/93/96/51/601939651.db2.gz	KTJQWSZOHJNMDR-CYBMUJFWSA-N	0	1	285.344	-0.024	20	50		CBGDMN
C[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)NNC(=O)C2CC2)C1	ZINC000828024300	601944140	/nfs/dbraw/zinc/94/41/40/601944140.db2.gz	MRNXPALKMCRJJF-LBPRGKRZSA-N	0	1	269.301	-0.660	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)CN(C(=O)[O-])c1ccccc1	ZINC000828010405	605293184	/nfs/dbraw/zinc/29/31/84/605293184.db2.gz	SANMDCLLEHEMRE-UHFFFAOYSA-N	0	1	294.311	-0.120	20	50		CBGDMN
O=C([O-])NCC(=O)NNC(=O)NC[C@@H]1CC[N@H+](C2CC2)C1	ZINC000834204595	605530059	/nfs/dbraw/zinc/53/00/59/605530059.db2.gz	IOTBTZXUVQVXKT-QMMMGPOBSA-N	0	1	299.331	-0.931	20	50		CBGDMN
C[C@@H]1C[N@@H+](C2CC2)CC1=NNC(=O)NCC(=O)[O-]	ZINC000833627812	605585387	/nfs/dbraw/zinc/58/53/87/605585387.db2.gz	VDNGIIITYDIUCY-SSDOTTSWSA-N	0	1	254.290	-0.160	20	50		CBGDMN
C[C@@H]1C[N@H+](C2CC2)CC1=NNC(=O)NCC(=O)[O-]	ZINC000833627812	605585388	/nfs/dbraw/zinc/58/53/88/605585388.db2.gz	VDNGIIITYDIUCY-SSDOTTSWSA-N	0	1	254.290	-0.160	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@H]1CCC[C@H](C(=O)[O-])C1	ZINC000830596431	601210210	/nfs/dbraw/zinc/21/02/10/601210210.db2.gz	MLDVDUHMLABWRD-IUCAKERBSA-N	0	1	271.317	-0.414	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	ZINC000830596430	601210270	/nfs/dbraw/zinc/21/02/70/601210270.db2.gz	MLDVDUHMLABWRD-DTWKUNHWSA-N	0	1	271.317	-0.414	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)C[C@@H]1CCCN1C(=O)[O-]	ZINC000828008124	603559714	/nfs/dbraw/zinc/55/97/14/603559714.db2.gz	DRSDLJFIGLFIHN-QMMMGPOBSA-N	0	1	272.305	-0.772	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@]1(C)CCN(C(=O)[O-])C1	ZINC000828009959	604063376	/nfs/dbraw/zinc/06/33/76/604063376.db2.gz	PZHONQLLJKHCCM-LLVKDONJSA-N	0	1	272.305	-0.915	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)CC1(NC(=O)[O-])CCC1	ZINC000828009333	604219474	/nfs/dbraw/zinc/21/94/74/604219474.db2.gz	MNCKCPVLNKBGTN-UHFFFAOYSA-N	0	1	272.305	-0.724	20	50		CBGDMN
C[C@@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@@H+]1C	ZINC000825778963	604826442	/nfs/dbraw/zinc/82/64/42/604826442.db2.gz	URQRLHLGBCYDBS-SSDOTTSWSA-N	0	1	257.294	-0.367	20	50		CBGDMN
C[C@@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@H+]1C	ZINC000825778963	604826446	/nfs/dbraw/zinc/82/64/46/604826446.db2.gz	URQRLHLGBCYDBS-SSDOTTSWSA-N	0	1	257.294	-0.367	20	50		CBGDMN
Cc1[nH+]ccn1CCCC(=O)NNC(=O)CNC(=O)[O-]	ZINC000833917782	605453809	/nfs/dbraw/zinc/45/38/09/605453809.db2.gz	IDHUGBJIJMCGTR-UHFFFAOYSA-N	0	1	283.288	-0.613	20	50		CBGDMN
CN(NC(=O)c1ccc(-c2nn[nH]n2)s1)C(N)=O	ZINC000826004470	609394530	/nfs/dbraw/zinc/39/45/30/609394530.db2.gz	ZBBGTSDILIVNRP-UHFFFAOYSA-N	0	1	267.274	-0.417	20	50		CBGDMN
CCC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@H](C(=O)[O-])C1	ZINC000828570358	601516159	/nfs/dbraw/zinc/51/61/59/601516159.db2.gz	AURFSJAZSACQKY-XHNCKOQMSA-N	0	1	271.317	-0.415	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCC[C@H](NC(=O)[O-])C1	ZINC000828008820	603559425	/nfs/dbraw/zinc/55/94/25/603559425.db2.gz	IUSXRVZIFQNHOT-BDAKNGLRSA-N	0	1	286.332	-0.478	20	50		CBGDMN
C[NH+](C)CC(=O)NNC(=O)[C@H]1CC[C@@H](NC(=O)[O-])C1	ZINC000828008105	603559744	/nfs/dbraw/zinc/55/97/44/603559744.db2.gz	DNRNMLKZDKLHRB-JGVFFNPUSA-N	0	1	272.305	-0.868	20	50		CBGDMN
C[C@@H]1C[N@H+](C)CC1=NNC(=O)NCCNC(=O)[O-]	ZINC000826049628	603726026	/nfs/dbraw/zinc/72/60/26/603726026.db2.gz	NQSSOMKBYHWCGQ-SSDOTTSWSA-N	0	1	257.294	-0.509	20	50		CBGDMN
C[C@@H]1C[N@@H+](C)CC1=NNC(=O)NCCNC(=O)[O-]	ZINC000826049628	603726029	/nfs/dbraw/zinc/72/60/29/603726029.db2.gz	NQSSOMKBYHWCGQ-SSDOTTSWSA-N	0	1	257.294	-0.509	20	50		CBGDMN
C[C@@H]1C[C@@H](CNC(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832827	605896173	/nfs/dbraw/zinc/89/61/73/605896173.db2.gz	UZPRBIJLHLUHBR-BDAKNGLRSA-N	0	1	298.343	-0.478	20	50		CBGDMN
C[C@@H]1C[C@@H](CNC(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C1CC1	ZINC000833832827	605896177	/nfs/dbraw/zinc/89/61/77/605896177.db2.gz	UZPRBIJLHLUHBR-BDAKNGLRSA-N	0	1	298.343	-0.478	20	50		CBGDMN
O=C([O-])NCCNC(=O)NN=C1CC[N@H+]2CCC[C@H]12	ZINC000834243784	606006803	/nfs/dbraw/zinc/00/68/03/606006803.db2.gz	UPFIILNTLSXZRU-SECBINFHSA-N	0	1	269.305	-0.223	20	50		CBGDMN
C[C@@H]1C[N@@H+](CC(=O)NNC(=O)C2CC2)C[C@H]1C(=O)[O-]	ZINC000828441914	601505581	/nfs/dbraw/zinc/50/55/81/601505581.db2.gz	VKPURPBKPBAOSM-VXNVDRBHSA-N	0	1	269.301	-0.804	20	50		CBGDMN
CCC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000828570356	601516038	/nfs/dbraw/zinc/51/60/38/601516038.db2.gz	AURFSJAZSACQKY-HRDYMLBCSA-N	0	1	271.317	-0.415	20	50		CBGDMN
C[C@H]1C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@@H]1C(=O)[O-]	ZINC000828441929	601530881	/nfs/dbraw/zinc/53/08/81/601530881.db2.gz	VMNVJKVIAOMZMX-IUCAKERBSA-N	0	1	285.344	-0.168	20	50		CBGDMN
CCC(=O)NNC(=O)[C@@H](C)[N@H+]1CC[C@@](C)(C(=O)[O-])C1	ZINC000828570435	601914195	/nfs/dbraw/zinc/91/41/95/601914195.db2.gz	DUOTZFACRXGRRE-PRHODGIISA-N	0	1	271.317	-0.271	20	50		CBGDMN
O=C([O-])NCCC(=O)NN=C1CC[N@H+]2CCC[C@@H]12	ZINC000834228084	605748424	/nfs/dbraw/zinc/74/84/24/605748424.db2.gz	ZHVYYQQUCDMSNI-VIFPVBQESA-N	0	1	254.290	-0.016	20	50		CBGDMN