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)C[C@@H]1CN(c2cc(C#N)ccn2)C[C@@H]1CO	ZINC000091551638	180189766	/nfs/dbraw/zinc/18/97/66/180189766.db2.gz	JIXFTOSOMOAUAT-ZIAGYGMSSA-N	1	1	290.367	-0.078	50	30		CBEAMO
N#CCCNC(=O)C[NH+]1CCC2(CC1)OCCO2	ZINC000026935184	351366604	/nfs/dbraw/zinc/36/66/04/351366604.db2.gz	HMZDUCFQASXZSC-UHFFFAOYSA-N	1	1	253.302	-0.145	50	30		CBEAMO
C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(CCO)CC1	ZINC000022916837	351356486	/nfs/dbraw/zinc/35/64/86/351356486.db2.gz	XEKQXDDELLPHAQ-CYBMUJFWSA-N	1	1	270.373	-0.614	50	30		CBEAMO
C#CC(C)(C)OC[C@H](O)CN1CC[NH+](CCO)CC1	ZINC000022916837	351356488	/nfs/dbraw/zinc/35/64/88/351356488.db2.gz	XEKQXDDELLPHAQ-CYBMUJFWSA-N	1	1	270.373	-0.614	50	30		CBEAMO
N#Cc1cccnc1N1CC[NH+](C(CO)CO)CC1	ZINC000065395188	351588841	/nfs/dbraw/zinc/58/88/41/351588841.db2.gz	PFYSLMLCUCLOLQ-UHFFFAOYSA-N	1	1	262.313	-0.572	50	30		CBEAMO
CC(=O)N1CC[NH+]([C@H]2CN(CC#N)C[C@H]2C)CC1	ZINC000076055311	351673650	/nfs/dbraw/zinc/67/36/50/351673650.db2.gz	JPLYFNVJDHVZHD-YPMHNXCESA-N	1	1	250.346	-0.006	50	30		CBEAMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@H]2C1	ZINC000253396559	372899362	/nfs/dbraw/zinc/89/93/62/372899362.db2.gz	JTKCHUPNXHKDPE-UTUOFQBUSA-N	1	1	286.401	-0.184	50	30		CBEAMO
C[C@@H](O)C[NH+]1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1	ZINC000069779179	220196172	/nfs/dbraw/zinc/19/61/72/220196172.db2.gz	CGUHHMWAOPCJAX-IUODEOHRSA-N	1	1	294.399	-0.207	50	30		CBEAMO
C=CC[N@H+]1CCC[C@H]1C(=O)NCc1nc(N)n[nH]1	ZINC000820478089	790826851	/nfs/dbraw/zinc/82/68/51/790826851.db2.gz	WOOKSYJDIFIJSA-QMMMGPOBSA-N	1	1	250.306	-0.347	50	30		CBEAMO
C=CC[N@@H+]1CCC[C@H]1C(=O)NCc1nc(N)n[nH]1	ZINC000820478089	790826866	/nfs/dbraw/zinc/82/68/66/790826866.db2.gz	WOOKSYJDIFIJSA-QMMMGPOBSA-N	1	1	250.306	-0.347	50	30		CBEAMO
C[N@@H+]1CCO[C@@H](C(=O)NCC2CCN(CC#N)CC2)C1	ZINC000085541982	179092642	/nfs/dbraw/zinc/09/26/42/179092642.db2.gz	QUTKLEJGMVCDLN-CYBMUJFWSA-N	1	1	280.372	-0.331	50	30		CBEAMO
C[N@H+]1CCO[C@@H](C(=O)NCC2CCN(CC#N)CC2)C1	ZINC000085541982	179092643	/nfs/dbraw/zinc/09/26/43/179092643.db2.gz	QUTKLEJGMVCDLN-CYBMUJFWSA-N	1	1	280.372	-0.331	50	30		CBEAMO
C=CCNC(=O)[C@@H](C)N1CC[NH+](C[C@H](C)O)CC1	ZINC000069818497	351632103	/nfs/dbraw/zinc/63/21/03/351632103.db2.gz	NIVAMGHLLRRJBQ-NWDGAFQWSA-N	1	1	255.362	-0.325	50	30		CBEAMO
CCOCCCC(=CN=NC(N)=[NH2+])N=NC(N)N	ZINC000252611016	352378444	/nfs/dbraw/zinc/37/84/44/352378444.db2.gz	IFZBXRCPYRHJPT-UHFFFAOYSA-N	1	1	256.314	-0.889	50	30		CBEAMO
CCOCCCC(=CN=NC(N)N)N=NC(N)=[NH2+]	ZINC000252611016	352378448	/nfs/dbraw/zinc/37/84/48/352378448.db2.gz	IFZBXRCPYRHJPT-UHFFFAOYSA-N	1	1	256.314	-0.889	50	30		CBEAMO
C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCCNC(=O)C1	ZINC000584887998	355042644	/nfs/dbraw/zinc/04/26/44/355042644.db2.gz	MDKBLXSUKYWXCX-NSHDSACASA-N	1	1	251.330	-0.015	50	30		CBEAMO
C=CC[N@H+]1CCC[C@H]1C(=O)N1CCCNC(=O)C1	ZINC000584887998	355042645	/nfs/dbraw/zinc/04/26/45/355042645.db2.gz	MDKBLXSUKYWXCX-NSHDSACASA-N	1	1	251.330	-0.015	50	30		CBEAMO
C[C@H](O)C[N@H+]1CCN(CC(=O)N(C)CCC#N)C[C@@H]1C	ZINC000229544246	220236977	/nfs/dbraw/zinc/23/69/77/220236977.db2.gz	YDSRRHZQXVCLPA-STQMWFEESA-N	1	1	282.388	-0.255	50	30		CBEAMO
C[NH+]1CCN([C@H]2CN(c3ncccc3C#N)C[C@@H]2O)CC1	ZINC000670440799	544790515	/nfs/dbraw/zinc/79/05/15/544790515.db2.gz	PYQOLEZFLOPNQY-KBPBESRZSA-N	1	1	287.367	-0.250	50	30		CBEAMO
C#CC(C)(C)NC(=O)[C@H]1CCC[N@@H+](CC(N)=O)C1	ZINC000055393747	518238596	/nfs/dbraw/zinc/23/85/96/518238596.db2.gz	BBUACCGBLKBESQ-JTQLQIEISA-N	1	1	251.330	-0.288	50	30		CBEAMO
C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(CCO)CC1	ZINC000022918194	351356656	/nfs/dbraw/zinc/35/66/56/351356656.db2.gz	VHMJFQVMQZCSNY-GJZGRUSLSA-N	1	1	284.400	-0.224	50	30		CBEAMO
C#C[C@@](C)(CC)OC[C@@H](O)CN1CC[NH+](CCO)CC1	ZINC000022918194	351356659	/nfs/dbraw/zinc/35/66/59/351356659.db2.gz	VHMJFQVMQZCSNY-GJZGRUSLSA-N	1	1	284.400	-0.224	50	30		CBEAMO
C=CC[NH+]1CCN(CC(=O)NCCCOC)CC1	ZINC000052685803	351521237	/nfs/dbraw/zinc/52/12/37/351521237.db2.gz	FQNNVHKPGISMQE-UHFFFAOYSA-N	1	1	255.362	-0.057	50	30		CBEAMO
N#Cc1ccc(C(=O)N2CC[N@@H+](CCO)C[C@H](O)C2)cn1	ZINC000097713443	351779444	/nfs/dbraw/zinc/77/94/44/351779444.db2.gz	VTPRKWTVGJTLRT-ZDUSSCGKSA-N	1	1	290.323	-0.936	50	30		CBEAMO
N#Cc1ccc(C(=O)N2CC[N@H+](CCO)C[C@H](O)C2)cn1	ZINC000097713443	351779447	/nfs/dbraw/zinc/77/94/47/351779447.db2.gz	VTPRKWTVGJTLRT-ZDUSSCGKSA-N	1	1	290.323	-0.936	50	30		CBEAMO
C[C@@H](O)C[NH+]1CCN([C@H](C)C(=O)N(C)CCC#N)CC1	ZINC000071877440	372766590	/nfs/dbraw/zinc/76/65/90/372766590.db2.gz	GIVGVCVDLNKCCV-CHWSQXEVSA-N	1	1	282.388	-0.255	50	30		CBEAMO
C=CCNC(=O)CN(C)CC1CC[NH+](CCO)CC1	ZINC000071871541	372767339	/nfs/dbraw/zinc/76/73/39/372767339.db2.gz	JNWYVCUXSICZDG-UHFFFAOYSA-N	1	1	269.389	-0.075	50	30		CBEAMO
C=CCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	ZINC000004316611	273485838	/nfs/dbraw/zinc/48/58/38/273485838.db2.gz	SRXGUTILWMLFPS-UHFFFAOYSA-N	1	1	288.311	-0.184	50	30		CBEAMO
C=CC(C)(C)OC[C@@H](O)CN1CC[NH+](CCO)CC1	ZINC000022916904	351356426	/nfs/dbraw/zinc/35/64/26/351356426.db2.gz	OJKGRVZCBHVJJK-ZDUSSCGKSA-N	1	1	272.389	-0.062	50	30		CBEAMO
CC#CC[NH+]1CCN(CCN2C(=O)CCC2=O)CC1	ZINC000081041155	351702629	/nfs/dbraw/zinc/70/26/29/351702629.db2.gz	FSKHFWCYZJTISI-UHFFFAOYSA-N	1	1	263.341	-0.224	50	30		CBEAMO
CC#CCN1CC[NH+](CCN2C(=O)CCC2=O)CC1	ZINC000081041155	351702632	/nfs/dbraw/zinc/70/26/32/351702632.db2.gz	FSKHFWCYZJTISI-UHFFFAOYSA-N	1	1	263.341	-0.224	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@H](C)[C@H]2C[N@H+](C)CCO2)CC1	ZINC000089908153	351735113	/nfs/dbraw/zinc/73/51/13/351735113.db2.gz	ZUJAXRFXIHAUTP-ZIAGYGMSSA-N	1	1	294.399	-0.334	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@H](C)[C@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908153	351735115	/nfs/dbraw/zinc/73/51/15/351735115.db2.gz	ZUJAXRFXIHAUTP-ZIAGYGMSSA-N	1	1	294.399	-0.334	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@@H](C)[C@@H]2C[N@H+](C)CCO2)CC1	ZINC000089908150	351735306	/nfs/dbraw/zinc/73/53/06/351735306.db2.gz	ZUJAXRFXIHAUTP-KBPBESRZSA-N	1	1	294.399	-0.334	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@@H](C)[C@@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908150	351735311	/nfs/dbraw/zinc/73/53/11/351735311.db2.gz	ZUJAXRFXIHAUTP-KBPBESRZSA-N	1	1	294.399	-0.334	50	30		CBEAMO
N#Cc1c[nH]c(C(=O)NCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c1	ZINC000426387111	354242147	/nfs/dbraw/zinc/24/21/47/354242147.db2.gz	ONYNLYVCVUWOCT-LLVKDONJSA-N	1	1	289.339	-0.187	50	30		CBEAMO
C[C@@H](O)C[N@H+]1CCN(CC(=O)N(C)CCC#N)C[C@@H]1C	ZINC000071864337	372765063	/nfs/dbraw/zinc/76/50/63/372765063.db2.gz	YDSRRHZQXVCLPA-QWHCGFSZSA-N	1	1	282.388	-0.255	50	30		CBEAMO
C=CCN1C(=O)NC(=O)C(=CNCC[NH+](C)C)C1=O	ZINC000096900731	185126849	/nfs/dbraw/zinc/12/68/49/185126849.db2.gz	CIVJUMYYCIVQAM-CMDGGOBGSA-N	1	1	266.301	-0.714	50	30		CBEAMO
C[N@@H+](CCO)C[C@@H]1CN(c2cccc(C#N)n2)C[C@@H]1CO	ZINC000091746033	180245386	/nfs/dbraw/zinc/24/53/86/180245386.db2.gz	FJKKVFNGNZNJCL-CHWSQXEVSA-N	1	1	290.367	-0.078	50	30		CBEAMO
C=CCNC(=O)CN1CC[N@H+](C[C@H](C)O)[C@H](C)C1	ZINC000106867992	186143680	/nfs/dbraw/zinc/14/36/80/186143680.db2.gz	GRLQATNACOUSSY-NEPJUHHUSA-N	1	1	255.362	-0.325	50	30		CBEAMO
C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3C)n(C)c1=O	ZINC000010334955	351328198	/nfs/dbraw/zinc/32/81/98/351328198.db2.gz	VIDLJRSKZCZGEC-UHFFFAOYSA-N	1	1	288.311	-0.092	50	30		CBEAMO
NC(=S)NN=Cc1sc(=O)[nH]c1-[n+]1ccccc1	ZINC000013763608	351337982	/nfs/dbraw/zinc/33/79/82/351337982.db2.gz	ZYILVJHAEQEOHH-UHFFFAOYSA-O	1	1	280.358	-0.120	50	30		CBEAMO
C[N@@H+](CCC[NH3+])CCCn1cc(C#N)c(=O)[n-]c1=O	ZINC000039929739	351414350	/nfs/dbraw/zinc/41/43/50/351414350.db2.gz	VKPAPKVJWAXCHS-UHFFFAOYSA-N	1	1	265.317	-0.509	50	30		CBEAMO
C=CCNC(=O)[C@H](C)N1CC[NH+](C[C@@H](C)O)CC1	ZINC000069818496	351632049	/nfs/dbraw/zinc/63/20/49/351632049.db2.gz	NIVAMGHLLRRJBQ-NEPJUHHUSA-N	1	1	255.362	-0.325	50	30		CBEAMO
C=CC[C@H](NC(C)=O)C(=O)N1CC[NH+](C[C@H](C)O)CC1	ZINC000075602931	351668606	/nfs/dbraw/zinc/66/86/06/351668606.db2.gz	VMOUFBKODLLBCX-AAEUAGOBSA-N	1	1	283.372	-0.408	50	30		CBEAMO
CN(CC(=O)NCCC#N)CC1CC[NH+](CCO)CC1	ZINC000071871555	372765722	/nfs/dbraw/zinc/76/57/22/372765722.db2.gz	BCRFPRVXZVWIOS-UHFFFAOYSA-N	1	1	282.388	-0.348	50	30		CBEAMO
C[C@@H](O)C[NH+]1CCN([C@@H](C)C(=O)N(C)CCC#N)CC1	ZINC000071877438	372767130	/nfs/dbraw/zinc/76/71/30/372767130.db2.gz	GIVGVCVDLNKCCV-OLZOCXBDSA-N	1	1	282.388	-0.255	50	30		CBEAMO
C=CCN1C(=O)NC(=O)C(=C(C)NCC[N+](C)(C)C)C1=O	ZINC000006157510	170179899	/nfs/dbraw/zinc/17/98/99/170179899.db2.gz	UYSIMKSKVSXZNK-UHFFFAOYSA-O	1	1	295.363	-0.179	50	30		CBEAMO
C#CCNC(=O)CN1CC[NH+](C[C@H]2CCCO2)CC1	ZINC000032768477	411623679	/nfs/dbraw/zinc/62/36/79/411623679.db2.gz	ZJWNTHQEKHIWPB-CYBMUJFWSA-N	1	1	265.357	-0.468	50	30		CBEAMO
C[N@@H+]1CCN2CCN(c3ncc(C#N)c(N)n3)C[C@H]2C1	ZINC000106240229	419483961	/nfs/dbraw/zinc/48/39/61/419483961.db2.gz	KEBBGTXJRAIBIQ-LLVKDONJSA-N	1	1	273.344	-0.634	50	30		CBEAMO
C[N@H+]1CCN2CCN(c3ncc(C#N)c(N)n3)C[C@H]2C1	ZINC000106240229	419483968	/nfs/dbraw/zinc/48/39/68/419483968.db2.gz	KEBBGTXJRAIBIQ-LLVKDONJSA-N	1	1	273.344	-0.634	50	30		CBEAMO
C=CCN1C(=O)NC(=O)C(=CNCCC[NH+](C)C)C1=O	ZINC000002240726	351308242	/nfs/dbraw/zinc/30/82/42/351308242.db2.gz	ACBNTRZFFJTCMV-MDZDMXLPSA-N	1	1	280.328	-0.324	50	30		CBEAMO
C=CCN1C(=O)C[C@@H](N2CC[NH+](CC)CC2)C1=O	ZINC000101130816	351782554	/nfs/dbraw/zinc/78/25/54/351782554.db2.gz	AGKFGCLHJGLTHA-LLVKDONJSA-N	1	1	251.330	-0.063	50	30		CBEAMO
C[N@@H+]1CCN2CCN(c3ncc(C#N)c(N)n3)C[C@@H]2C1	ZINC000065371352	372763414	/nfs/dbraw/zinc/76/34/14/372763414.db2.gz	KEBBGTXJRAIBIQ-NSHDSACASA-N	1	1	273.344	-0.634	50	30		CBEAMO
C[N@H+]1CCN2CCN(c3ncc(C#N)c(N)n3)C[C@@H]2C1	ZINC000065371352	372763423	/nfs/dbraw/zinc/76/34/23/372763423.db2.gz	KEBBGTXJRAIBIQ-NSHDSACASA-N	1	1	273.344	-0.634	50	30		CBEAMO
CN(C[C@H]1CCC[N@@H+](CCO)C1)c1ncc(C#N)c(N)n1	ZINC000670447252	544791690	/nfs/dbraw/zinc/79/16/90/544791690.db2.gz	VNIGRSOFMRVQCO-LLVKDONJSA-N	1	1	290.371	-0.099	50	30		CBEAMO
C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(CCO)CC1	ZINC000022918204	351356539	/nfs/dbraw/zinc/35/65/39/351356539.db2.gz	VHMJFQVMQZCSNY-CABCVRRESA-N	1	1	284.400	-0.224	50	30		CBEAMO
C#C[C@@](C)(CC)OC[C@H](O)CN1CC[NH+](CCO)CC1	ZINC000022918204	351356541	/nfs/dbraw/zinc/35/65/41/351356541.db2.gz	VHMJFQVMQZCSNY-CABCVRRESA-N	1	1	284.400	-0.224	50	30		CBEAMO
N#Cc1ccc(N2CCC[N@@H+](CC(N)=O)CC2)nc1	ZINC000059577379	351562444	/nfs/dbraw/zinc/56/24/44/351562444.db2.gz	FXIFKAAKXYPAKN-UHFFFAOYSA-N	1	1	259.313	-0.049	50	30		CBEAMO
N#Cc1ccc(N2CCC[N@H+](CC(N)=O)CC2)nc1	ZINC000059577379	351562452	/nfs/dbraw/zinc/56/24/52/351562452.db2.gz	FXIFKAAKXYPAKN-UHFFFAOYSA-N	1	1	259.313	-0.049	50	30		CBEAMO
C=CCNC(=O)CN1CC[NH+](CCOCC)CC1	ZINC000069656094	351631903	/nfs/dbraw/zinc/63/19/03/351631903.db2.gz	PDWRKSRKDOGTQV-UHFFFAOYSA-N	1	1	255.362	-0.057	50	30		CBEAMO
N#Cc1ccc(N2CC[NH2+][C@@H](C(N)=O)C2)c([N+](=O)[O-])c1	ZINC000012644337	372755925	/nfs/dbraw/zinc/75/59/25/372755925.db2.gz	ARNOBRFWJLBACV-SECBINFHSA-N	1	1	275.268	-0.270	50	30		CBEAMO
C[C@@H](O)C[NH+]1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1	ZINC000069779175	220196256	/nfs/dbraw/zinc/19/62/56/220196256.db2.gz	CGUHHMWAOPCJAX-DOMZBBRYSA-N	1	1	294.399	-0.207	50	30		CBEAMO
C[NH+]1CCN(c2ncnc(N3CCOCC3)c2C#N)CC1	ZINC000675017695	790644962	/nfs/dbraw/zinc/64/49/62/790644962.db2.gz	FUSANTAIUCNDFG-UHFFFAOYSA-N	1	1	288.355	-0.063	50	30		CBEAMO
CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1n[nH]cc1C#N	ZINC000012324051	351332644	/nfs/dbraw/zinc/33/26/44/351332644.db2.gz	SIMGDGXWRJLZDS-JTQLQIEISA-N	1	1	290.327	-0.180	50	30		CBEAMO
CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1n[nH]cc1C#N	ZINC000012324050	351332908	/nfs/dbraw/zinc/33/29/08/351332908.db2.gz	SIMGDGXWRJLZDS-SNVBAGLBSA-N	1	1	290.327	-0.180	50	30		CBEAMO
C=CCNC(=O)C(=O)NCCC[NH+]1CCOCC1	ZINC000019907572	351351528	/nfs/dbraw/zinc/35/15/28/351351528.db2.gz	QSYZJVLSUYWCQO-UHFFFAOYSA-N	1	1	255.318	-0.873	50	30		CBEAMO
C#CC(C)(C)OC[C@@H](O)C[NH+]1CCN(CCO)CC1	ZINC000022916842	351356349	/nfs/dbraw/zinc/35/63/49/351356349.db2.gz	XEKQXDDELLPHAQ-ZDUSSCGKSA-N	1	1	270.373	-0.614	50	30		CBEAMO
C#CC(C)(C)OC[C@@H](O)CN1CC[NH+](CCO)CC1	ZINC000022916842	351356352	/nfs/dbraw/zinc/35/63/52/351356352.db2.gz	XEKQXDDELLPHAQ-ZDUSSCGKSA-N	1	1	270.373	-0.614	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@H](C)[C@@H]2C[N@H+](C)CCO2)CC1	ZINC000089908151	351734688	/nfs/dbraw/zinc/73/46/88/351734688.db2.gz	ZUJAXRFXIHAUTP-KGLIPLIRSA-N	1	1	294.399	-0.334	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@H](C)[C@@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908151	351734692	/nfs/dbraw/zinc/73/46/92/351734692.db2.gz	ZUJAXRFXIHAUTP-KGLIPLIRSA-N	1	1	294.399	-0.334	50	30		CBEAMO
C[C@@H]1C[N@@H+](C)CCN1CCC(=O)N(CC#N)CC#N	ZINC000089939214	351735153	/nfs/dbraw/zinc/73/51/53/351735153.db2.gz	GNMQBFQMROHXBT-GFCCVEGCSA-N	1	1	263.345	-0.112	50	30		CBEAMO
C[C@@H]1CN(C)CC[N@@H+]1CCC(=O)N(CC#N)CC#N	ZINC000089939214	351735154	/nfs/dbraw/zinc/73/51/54/351735154.db2.gz	GNMQBFQMROHXBT-GFCCVEGCSA-N	1	1	263.345	-0.112	50	30		CBEAMO
C[C@@H]1CN(C)CC[N@H+]1CCC(=O)N(CC#N)CC#N	ZINC000089939214	351735156	/nfs/dbraw/zinc/73/51/56/351735156.db2.gz	GNMQBFQMROHXBT-GFCCVEGCSA-N	1	1	263.345	-0.112	50	30		CBEAMO
C[C@H](CC#N)N(C)S(=O)(=O)N1CC[NH2+][C@H](C)C1	ZINC000585137279	355046273	/nfs/dbraw/zinc/04/62/73/355046273.db2.gz	QIFVIRGDEPVAQE-NXEZZACHSA-N	1	1	260.363	-0.241	50	30		CBEAMO
C[C@@H](O)C[N@H+]1CCN(CC(=O)N(C)CCC#N)C[C@H]1C	ZINC000071864335	372767118	/nfs/dbraw/zinc/76/71/18/372767118.db2.gz	YDSRRHZQXVCLPA-CHWSQXEVSA-N	1	1	282.388	-0.255	50	30		CBEAMO
C[C@H](O)C[NH+]1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1	ZINC000069779177	220195999	/nfs/dbraw/zinc/19/59/99/220195999.db2.gz	CGUHHMWAOPCJAX-SWLSCSKDSA-N	1	1	294.399	-0.207	50	30		CBEAMO
C[NH+]1CCN(NC(=O)C(=O)Nc2ccccc2C#N)CC1	ZINC000009913631	170390471	/nfs/dbraw/zinc/39/04/71/170390471.db2.gz	JGDJIHXTRDFZGQ-UHFFFAOYSA-N	1	1	287.323	-0.225	50	30		CBEAMO
CN(C[C@@H]1CCC[N@@H+](CCO)C1)c1ncc(C#N)c(N)n1	ZINC000670447256	544790459	/nfs/dbraw/zinc/79/04/59/544790459.db2.gz	VNIGRSOFMRVQCO-NSHDSACASA-N	1	1	290.371	-0.099	50	30		CBEAMO
C=CCN1C[C@H](C(=O)NCCC[NH+]2CCOCC2)CC1=O	ZINC000820474801	790826094	/nfs/dbraw/zinc/82/60/94/790826094.db2.gz	HRSAHAXKLQKWRS-CYBMUJFWSA-N	1	1	295.383	-0.141	50	30		CBEAMO
C=CC(C)(C)OC[C@H](O)CN1CC[NH+](CCO)CC1	ZINC000022916900	351357110	/nfs/dbraw/zinc/35/71/10/351357110.db2.gz	OJKGRVZCBHVJJK-CYBMUJFWSA-N	1	1	272.389	-0.062	50	30		CBEAMO
C=CCNC(=O)[C@@H](C)N1CC[NH+](C[C@@H](C)O)CC1	ZINC000069818499	351632082	/nfs/dbraw/zinc/63/20/82/351632082.db2.gz	NIVAMGHLLRRJBQ-VXGBXAGGSA-N	1	1	255.362	-0.325	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@@H](C)[C@H]2C[N@H+](C)CCO2)CC1	ZINC000089908152	351734897	/nfs/dbraw/zinc/73/48/97/351734897.db2.gz	ZUJAXRFXIHAUTP-UONOGXRCSA-N	1	1	294.399	-0.334	50	30		CBEAMO
C#CCN1CCN(C(=O)N[C@@H](C)[C@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908152	351734899	/nfs/dbraw/zinc/73/48/99/351734899.db2.gz	ZUJAXRFXIHAUTP-UONOGXRCSA-N	1	1	294.399	-0.334	50	30		CBEAMO
CC(=O)N1CC[NH+]([C@@H]2CN(CC#N)C[C@@H]2C)CC1	ZINC000107058150	351794536	/nfs/dbraw/zinc/79/45/36/351794536.db2.gz	JPLYFNVJDHVZHD-WCQYABFASA-N	1	1	250.346	-0.006	50	30		CBEAMO
N#CC1(NC(=O)CN2CC[NH+](CCO)CC2)CCCC1	ZINC000096288993	351774526	/nfs/dbraw/zinc/77/45/26/351774526.db2.gz	IUXNOLUYYNPDNW-UHFFFAOYSA-N	1	1	280.372	-0.451	50	30		CBEAMO
C[C@H](O)C[NH+]1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1	ZINC000069779174	220196327	/nfs/dbraw/zinc/19/63/27/220196327.db2.gz	CGUHHMWAOPCJAX-WFASDCNBSA-N	1	1	294.399	-0.207	50	30		CBEAMO
CN(C)c1nc(N2CC[NH+](C)CC2)c(C#N)c(=O)o1	ZINC000003469999	351314131	/nfs/dbraw/zinc/31/41/31/351314131.db2.gz	XTSLQSFKTWINHK-UHFFFAOYSA-N	1	1	263.301	-0.276	50	30		CBEAMO
N#Cc1ccc(C(=O)N2CC[N@@H+](CCO)C[C@@H](O)C2)cn1	ZINC000097713444	351779626	/nfs/dbraw/zinc/77/96/26/351779626.db2.gz	VTPRKWTVGJTLRT-CYBMUJFWSA-N	1	1	290.323	-0.936	50	30		CBEAMO
N#Cc1ccc(C(=O)N2CC[N@H+](CCO)C[C@@H](O)C2)cn1	ZINC000097713444	351779629	/nfs/dbraw/zinc/77/96/29/351779629.db2.gz	VTPRKWTVGJTLRT-CYBMUJFWSA-N	1	1	290.323	-0.936	50	30		CBEAMO
CN(C)C1(CNC(=[NH2+])N2CCOCC2)CCOCC1	ZINC000252496856	352377723	/nfs/dbraw/zinc/37/77/23/352377723.db2.gz	PTCNFKFYYKRODP-UHFFFAOYSA-N	1	1	270.377	-0.256	50	30		CBEAMO
C#CC[N@@H+](C)CCCNC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000293963027	352699086	/nfs/dbraw/zinc/69/90/86/352699086.db2.gz	LHOCTZYVZQTBGP-UHFFFAOYSA-N	1	1	279.300	-0.137	50	30		CBEAMO
N#Cc1ccc(N2CC[NH2+][C@H](C(N)=O)C2)c([N+](=O)[O-])c1	ZINC000012644334	372754961	/nfs/dbraw/zinc/75/49/61/372754961.db2.gz	ARNOBRFWJLBACV-VIFPVBQESA-N	1	1	275.268	-0.270	50	30		CBEAMO
C=CCNC(=O)CN1CC[N@H+](C[C@@H](C)O)[C@H](C)C1	ZINC000071864194	372767089	/nfs/dbraw/zinc/76/70/89/372767089.db2.gz	GRLQATNACOUSSY-VXGBXAGGSA-N	1	1	255.362	-0.325	50	30		CBEAMO
C=C(C)C[NH+]1CCN(C(=O)Cn2cccnc2=O)CC1	ZINC000952981955	613317461	/nfs/dbraw/zinc/31/74/61/613317461.db2.gz	PXBTZLCRSJKIOK-UHFFFAOYSA-N	1	1	276.340	-0.036	50	30		CBEAMO
C=CCN1C(=O)NC(=O)C(=C(C)NCC[NH+](C)C)C1=O	ZINC000000531789	351301745	/nfs/dbraw/zinc/30/17/45/351301745.db2.gz	ISCVFIFRWZLNSL-MDZDMXLPSA-N	1	1	280.328	-0.324	50	30		CBEAMO
C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(CCO)CC1	ZINC000022918199	351356944	/nfs/dbraw/zinc/35/69/44/351356944.db2.gz	VHMJFQVMQZCSNY-LSDHHAIUSA-N	1	1	284.400	-0.224	50	30		CBEAMO
C#C[C@](C)(CC)OC[C@@H](O)CN1CC[NH+](CCO)CC1	ZINC000022918199	351356947	/nfs/dbraw/zinc/35/69/47/351356947.db2.gz	VHMJFQVMQZCSNY-LSDHHAIUSA-N	1	1	284.400	-0.224	50	30		CBEAMO
C=CCNC(=O)CN1CC[N@H+](C[C@H](C)O)[C@@H](C)C1	ZINC000247075456	352342384	/nfs/dbraw/zinc/34/23/84/352342384.db2.gz	GRLQATNACOUSSY-RYUDHWBXSA-N	1	1	255.362	-0.325	50	30		CBEAMO
C[C@@H](C#N)CN(C)S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@H]2C1	ZINC000253396550	352382693	/nfs/dbraw/zinc/38/26/93/352382693.db2.gz	JTKCHUPNXHKDPE-SDDRHHMPSA-N	1	1	286.401	-0.184	50	30		CBEAMO
N#Cc1c[nH]c(C(=O)NCC[N@@H+]2CCC[C@H](C(N)=O)C2)c1	ZINC000426387112	354242227	/nfs/dbraw/zinc/24/22/27/354242227.db2.gz	ONYNLYVCVUWOCT-NSHDSACASA-N	1	1	289.339	-0.187	50	30		CBEAMO
CNC(=S)N/N=C1\C2CN3CC1(C)C[N@@H+](C2)CC3	ZINC000095483279	372776404	/nfs/dbraw/zinc/77/64/04/372776404.db2.gz	LMMIYAJYNSMGTD-GXDHUFHOSA-N	1	1	267.402	-0.296	50	30		CBEAMO
C#CC(C)(C)NC(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1	ZINC000055393746	518239081	/nfs/dbraw/zinc/23/90/81/518239081.db2.gz	BBUACCGBLKBESQ-SNVBAGLBSA-N	1	1	251.330	-0.288	50	30		CBEAMO
C[N@@H+]1CCO[C@H](C(=O)NCC2CCN(CC#N)CC2)C1	ZINC000085541979	179092512	/nfs/dbraw/zinc/09/25/12/179092512.db2.gz	QUTKLEJGMVCDLN-ZDUSSCGKSA-N	1	1	280.372	-0.331	50	30		CBEAMO
C[N@H+]1CCO[C@H](C(=O)NCC2CCN(CC#N)CC2)C1	ZINC000085541979	179092514	/nfs/dbraw/zinc/09/25/14/179092514.db2.gz	QUTKLEJGMVCDLN-ZDUSSCGKSA-N	1	1	280.372	-0.331	50	30		CBEAMO
C#CCNC(=O)CN1CC[NH+](C[C@@H]2CCCO2)CC1	ZINC000032768475	351380076	/nfs/dbraw/zinc/38/00/76/351380076.db2.gz	ZJWNTHQEKHIWPB-ZDUSSCGKSA-N	1	1	265.357	-0.468	50	30		CBEAMO
C[N@H+]1C[C@H](NC(=O)c2ccc(C#N)nc2)C[C@H]1CO	ZINC000065525809	351592105	/nfs/dbraw/zinc/59/21/05/351592105.db2.gz	RMHSMZBWHZZZGT-NEPJUHHUSA-N	1	1	260.297	-0.252	50	30		CBEAMO
CCOCC[NH+]1CCN(CC(=O)NCCC#N)CC1	ZINC000069841973	351632008	/nfs/dbraw/zinc/63/20/08/351632008.db2.gz	ZVWISLRIHKMFRC-UHFFFAOYSA-N	1	1	268.361	-0.330	50	30		CBEAMO
C=CC[C@@H](NC(C)=O)C(=O)N1CC[NH+](C[C@@H](C)O)CC1	ZINC000075602929	351668675	/nfs/dbraw/zinc/66/86/75/351668675.db2.gz	VMOUFBKODLLBCX-DGCLKSJQSA-N	1	1	283.372	-0.408	50	30		CBEAMO
CC(=O)N1CC[NH+]([C@H]2CN(CC#N)C[C@@H]2C)CC1	ZINC000076055314	351673588	/nfs/dbraw/zinc/67/35/88/351673588.db2.gz	JPLYFNVJDHVZHD-AAEUAGOBSA-N	1	1	250.346	-0.006	50	30		CBEAMO
CCCC[N@@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2	ZINC000169680415	351996872	/nfs/dbraw/zinc/99/68/72/351996872.db2.gz	JTHQPBLPCMFVMY-QWRGUYRKSA-N	1	1	286.288	-0.347	50	30		CBEAMO
CCCC[N@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2	ZINC000169680415	351996875	/nfs/dbraw/zinc/99/68/75/351996875.db2.gz	JTHQPBLPCMFVMY-QWRGUYRKSA-N	1	1	286.288	-0.347	50	30		CBEAMO
CN(CCC#N)S(=O)(=O)N1CC[N@H+]2CCC[C@@H]2C1	ZINC000072277706	372767263	/nfs/dbraw/zinc/76/72/63/372767263.db2.gz	JZCGFUCKFMZTIX-LLVKDONJSA-N	1	1	272.374	-0.143	50	30		CBEAMO
CN(CCC#N)S(=O)(=O)N1CC[N@H+]2CCC[C@H]2C1	ZINC000257365425	567927627	/nfs/dbraw/zinc/92/76/27/567927627.db2.gz	JZCGFUCKFMZTIX-NSHDSACASA-N	1	1	272.374	-0.143	50	30		CBEAMO
C=CCNC(=O)[C@H](C)N1CC[NH+](C[C@H](C)O)CC1	ZINC000069818494	351632055	/nfs/dbraw/zinc/63/20/55/351632055.db2.gz	NIVAMGHLLRRJBQ-RYUDHWBXSA-N	1	1	255.362	-0.325	50	30		CBEAMO
C=CC[C@@H](NC(C)=O)C(=O)N1CC[NH+](C[C@H](C)O)CC1	ZINC000075602928	351668483	/nfs/dbraw/zinc/66/84/83/351668483.db2.gz	VMOUFBKODLLBCX-WCQYABFASA-N	1	1	283.372	-0.408	50	30		CBEAMO
CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1ccc(C#N)nc1	ZINC000195575287	352227944	/nfs/dbraw/zinc/22/79/44/352227944.db2.gz	KLIMBLJYAXEKPD-OAHLLOKOSA-N	1	1	289.383	-0.002	50	30		CBEAMO
C[C@H](C(=O)N(C)CCC#N)N1CC[NH+](C[C@H](C)O)CC1	ZINC000071877439	372767365	/nfs/dbraw/zinc/76/73/65/372767365.db2.gz	GIVGVCVDLNKCCV-QWHCGFSZSA-N	1	1	282.388	-0.255	50	30		CBEAMO
O=C(C[NH+](CCO)CCO)NCC#Cc1ccccc1	ZINC000095430667	220199435	/nfs/dbraw/zinc/19/94/35/220199435.db2.gz	MQBNOZOGJPQDBE-UHFFFAOYSA-N	1	1	276.336	-0.559	50	30		CBEAMO
C=CCN1C[C@@H](C(=O)NCCC[NH+]2CCOCC2)CC1=O	ZINC000820474804	790827155	/nfs/dbraw/zinc/82/71/55/790827155.db2.gz	HRSAHAXKLQKWRS-ZDUSSCGKSA-N	1	1	295.383	-0.141	50	30		CBEAMO
C=CCN1C(=O)C[C@H](N2CC[NH+](CC)CC2)C1=O	ZINC000019881935	351352256	/nfs/dbraw/zinc/35/22/56/351352256.db2.gz	AGKFGCLHJGLTHA-NSHDSACASA-N	1	1	251.330	-0.063	50	30		CBEAMO
C=CC[NH+]1CCN(CC(=O)N2CCOCC2)CC1	ZINC000048343588	351470771	/nfs/dbraw/zinc/47/07/71/351470771.db2.gz	LTBPBRHSZGOFCW-UHFFFAOYSA-N	1	1	253.346	-0.351	50	30		CBEAMO
CC(=O)N1CC[NH+]([C@@H]2CN(CC#N)C[C@H]2C)CC1	ZINC000107058154	351794722	/nfs/dbraw/zinc/79/47/22/351794722.db2.gz	JPLYFNVJDHVZHD-DGCLKSJQSA-N	1	1	250.346	-0.006	50	30		CBEAMO
Cn1cc(C[N@H+]2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)cc1C#N	ZINC000584885812	355041521	/nfs/dbraw/zinc/04/15/21/355041521.db2.gz	UVSRGZWTKQSTMF-TXEJJXNPSA-N	1	1	272.308	-0.057	50	30		CBEAMO
C=CCNC(=O)CN1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1	ZINC000071864197	372765672	/nfs/dbraw/zinc/76/56/72/372765672.db2.gz	GRLQATNACOUSSY-NWDGAFQWSA-N	1	1	255.362	-0.325	50	30		CBEAMO
C[C@H](O)C[NH+]1CCN([C@@H](C)C(=O)N(C)CCC#N)CC1	ZINC000071877437	372766247	/nfs/dbraw/zinc/76/62/47/372766247.db2.gz	GIVGVCVDLNKCCV-STQMWFEESA-N	1	1	282.388	-0.255	50	30		CBEAMO
C#CCOC[C@H](O)C[NH+]1CCN(C(=O)OCC)CC1	ZINC000020707055	171269771	/nfs/dbraw/zinc/26/97/71/171269771.db2.gz	OMQUYUOZIRCRAQ-GFCCVEGCSA-N	1	1	270.329	-0.229	50	30		CBEAMO
C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCN(CCO)CC1	ZINC000022918208	351356373	/nfs/dbraw/zinc/35/63/73/351356373.db2.gz	VHMJFQVMQZCSNY-HUUCEWRRSA-N	1	1	284.400	-0.224	50	30		CBEAMO
C#C[C@](C)(CC)OC[C@H](O)CN1CC[NH+](CCO)CC1	ZINC000022918208	351356376	/nfs/dbraw/zinc/35/63/76/351356376.db2.gz	VHMJFQVMQZCSNY-HUUCEWRRSA-N	1	1	284.400	-0.224	50	30		CBEAMO
C[C@H](O)C[NH+]1CCN(CC(=O)NC2(C#N)CCCC2)CC1	ZINC000071877407	351644580	/nfs/dbraw/zinc/64/45/80/351644580.db2.gz	GKPXVWUPGQOEIK-ZDUSSCGKSA-N	1	1	294.399	-0.063	50	30		CBEAMO
CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1ccc(C#N)nc1	ZINC000195575289	352227581	/nfs/dbraw/zinc/22/75/81/352227581.db2.gz	KLIMBLJYAXEKPD-HNNXBMFYSA-N	1	1	289.383	-0.002	50	30		CBEAMO
C=CC[NH+]1CCC[C@H]1C(=O)N[C@@H]1C[C@@H](C(=O)[O-])[N@H+](C)C1	ZINC000426479887	354242363	/nfs/dbraw/zinc/24/23/63/354242363.db2.gz	ZJRWRCVKEIEVDW-WOPDTQHZSA-N	1	1	281.356	-0.090	50	30		CBEAMO
C=CC[NH+]1CCC[C@H]1C(=O)N[C@@H]1C[C@@H](C(=O)[O-])[N@@H+](C)C1	ZINC000426479887	354242366	/nfs/dbraw/zinc/24/23/66/354242366.db2.gz	ZJRWRCVKEIEVDW-WOPDTQHZSA-N	1	1	281.356	-0.090	50	30		CBEAMO
C=CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@@H](C(=O)[O-])[NH+](C)C1	ZINC000426479887	354242368	/nfs/dbraw/zinc/24/23/68/354242368.db2.gz	ZJRWRCVKEIEVDW-WOPDTQHZSA-N	1	1	281.356	-0.090	50	30		CBEAMO
C=CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@@H](C(=O)[O-])[NH+](C)C1	ZINC000426479887	354242371	/nfs/dbraw/zinc/24/23/71/354242371.db2.gz	ZJRWRCVKEIEVDW-WOPDTQHZSA-N	1	1	281.356	-0.090	50	30		CBEAMO
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