smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(NCc1ccc(C[NH+](C)C)c(F)c1)=[NH+]C	ZINC000097230151	375156366	/nfs/dbraw/zinc/15/63/66/375156366.db2.gz	MHZUGOLWUXXUBP-UHFFFAOYSA-N	2	0	252.337	1.182	50	30		CDEARP
C[C@@H]1CN(CC#CC[N@@H+]2CCCO[C@@H](C)C2)CCCO1	ZINC000252503267	393385599	/nfs/dbraw/zinc/38/55/99/393385599.db2.gz	VAMUFKDNXADZGX-IYBDPMFKSA-N	2	0	280.412	1.211	50	30		CDEARP
N#Cc1ccc(CN2CCC[C@H](C[N@H+]3CC[C@H](O)C3)C2)cc1	ZINC000585133199	931028744	/nfs/dbraw/zinc/02/87/44/931028744.db2.gz	ALCZSKCQFQHKCM-ROUUACIJSA-N	2	0	299.418	1.837	50	30		CDEARP
C=CCCC(=O)N[C@H]1CCC[N@@H+](C2CCN(C)CC2)C1	ZINC000012441164	361276469	/nfs/dbraw/zinc/27/64/69/361276469.db2.gz	YHKBOQUWRYQUML-AWEZNQCLSA-N	2	0	279.428	1.627	50	30		CDEARP
COCC[N@@H+]1CC[C@@H](CNC(=[NH2+])N2CCC[C@H](C)C2)C1	ZINC000097001342	424615021	/nfs/dbraw/zinc/61/50/21/424615021.db2.gz	XVQZWAWCDYWMKL-KBPBESRZSA-N	2	0	282.432	1.001	50	30		CDEARP
C=CCC(=O)NCC1CC[NH+](CC2CC[NH+](C)CC2)CC1	ZINC000067459745	356671878	/nfs/dbraw/zinc/67/18/78/356671878.db2.gz	KZRABMJHQQQOSO-UHFFFAOYSA-N	2	0	293.455	1.733	50	30		CDEARP
C=CCC[C@@H](O)C[NH+]1CCN(C2=NCC(C)(C)S2)CC1	ZINC000096473651	357482444	/nfs/dbraw/zinc/48/24/44/357482444.db2.gz	NCFXELVKEXSTBR-CYBMUJFWSA-N	2	0	297.468	1.813	50	30		CDEARP
CNC(NC[C@@H]1CC[N@H+](Cc2ccccc2)C1)=[NH+]C	ZINC000195165195	393097380	/nfs/dbraw/zinc/09/73/80/393097380.db2.gz	RHTAPFYIMSXFJI-AWEZNQCLSA-N	2	0	260.385	1.303	50	30		CDEARP
COCC[N@@H+]1CC[C@@H](CN(C)Cc2cc(C#N)c(C)[nH]2)C1	ZINC000670463527	483053389	/nfs/dbraw/zinc/05/33/89/483053389.db2.gz	QUGOEBRXPLKWEF-AWEZNQCLSA-N	2	0	290.411	1.595	50	30		CDEARP
C[C@@H]1CN(CC#CC[N@@H+]2CCCO[C@H](C)C2)CCCO1	ZINC000252503266	393385092	/nfs/dbraw/zinc/38/50/92/393385092.db2.gz	VAMUFKDNXADZGX-HZPDHXFCSA-N	2	0	280.412	1.211	50	30		CDEARP
CCC#CC[N@H+](C)CC1CC[NH+](CCOC)CC1	ZINC001529172129	969001967	/nfs/dbraw/zinc/00/19/67/969001967.db2.gz	JQXZCMQSCFKHKI-UHFFFAOYSA-N	2	0	252.402	1.690	50	30		CDEARP
C=CC[N@@H+]1CC[C@H](CNC(=O)CC2CC[NH2+]CC2)C1	ZINC000820478075	925526371	/nfs/dbraw/zinc/52/63/71/925526371.db2.gz	PTJBHMSQCPRPAT-CQSZACIVSA-N	2	0	265.401	1.000	50	30		CDEARP
C[NH+](C)C[C@]1(O)CCC[N@H+](Cc2cccc(C#N)c2)CC1	ZINC000072130957	176321670	/nfs/dbraw/zinc/32/16/70/176321670.db2.gz	UNGKCZKVMFCEQH-KRWDZBQOSA-N	2	0	287.407	1.837	50	30		CDEARP
CN(C)C(=[NH+]CCC[NH+]1CCCCCC1)N(C)C	ZINC000104155541	397935284	/nfs/dbraw/zinc/93/52/84/397935284.db2.gz	FMXYEHMFSCCOBE-UHFFFAOYSA-N	2	0	254.422	1.732	50	30		CDEARP
C[C@H](C#N)C[NH2+]C1CCC(C)([NH+]2CCOCC2)CC1	ZINC000952995096	754519531	/nfs/dbraw/zinc/51/95/31/754519531.db2.gz	CSIGSDDEZHEREU-WLYUNCDWSA-N	2	0	265.401	1.769	50	30		CDEARP
C=CCn1cc(C[N@@H+]2CCC3(C2)CC[NH2+]CC3)cn1	ZINC000067786782	519278319	/nfs/dbraw/zinc/27/83/19/519278319.db2.gz	FDOGPVCQDAFMGK-UHFFFAOYSA-N	2	0	260.385	1.645	50	30		CDEARP
COCC[N@@H+]1CC[C@H](CN(C)Cc2cc(C#N)c(C)[nH]2)C1	ZINC000670463528	483052737	/nfs/dbraw/zinc/05/27/37/483052737.db2.gz	QUGOEBRXPLKWEF-CQSZACIVSA-N	2	0	290.411	1.595	50	30		CDEARP
[NH2+]=C(NCCC[NH+]1CCCC1)N1CCCCCC1	ZINC000097228064	342204810	/nfs/dbraw/zinc/20/48/10/342204810.db2.gz	MXZCEVDQTRQLDF-UHFFFAOYSA-N	2	0	252.406	1.663	50	30		CDEARP
CNC(=[NH2+])N1CC[C@@H]2[C@H](CCC[N@@H+]2Cc2ccccc2)C1	ZINC000195546262	363453966	/nfs/dbraw/zinc/45/39/66/363453966.db2.gz	GYEFNYZBPWBODD-HZPDHXFCSA-N	2	0	286.423	1.917	50	30		CDEARP
C[NH+](C)C1CCN(CCNC(=[NH2+])N2CCCCCC2)CC1	ZINC000097015423	282050919	/nfs/dbraw/zinc/05/09/19/282050919.db2.gz	FBHHAYBXIIUHBT-UHFFFAOYSA-N	2	0	295.475	1.203	50	30		CDEARP
C=CCN1CCC[C@@H]1C(=O)Nc1cnc2n1CCCC2	ZINC000067954377	356962393	/nfs/dbraw/zinc/96/23/93/356962393.db2.gz	UDKOZPMJFGDYCX-GFCCVEGCSA-N	2	0	274.368	1.808	50	30		CDEARP
CC(C)N(C(N)=[NH2+])C(=[NH2+])Nc1ccc(Cl)cc1	ZINC000205504076	358661544	/nfs/dbraw/zinc/66/15/44/358661544.db2.gz	VWCXSMWMAWRMPF-UHFFFAOYSA-N	2	0	253.737	1.890	50	30		CDEARP
C[C@@H]1C[N@H+](C)[C@@H](C)CC1=NOC[C@H](O)C[NH2+]C(C)(C)C	ZINC000252589207	368217404	/nfs/dbraw/zinc/21/74/04/368217404.db2.gz	AINOWFGVZXPIDC-FRRDWIJNSA-N	2	0	285.432	1.468	50	30		CDEARP
C[C@@H]1OC/C(=C\C=C\[NH+](C)C)C(=O)/C1=C\C=C\[NH+](C)C	ZINC000954191285	913510179	/nfs/dbraw/zinc/51/01/79/913510179.db2.gz	GSPOQVYWJHPESD-SMXWZNDLSA-N	2	0	276.380	1.978	50	30		CDEARP
C=CC[NH+]1CCC(CNC(=O)[C@H]2CCCCC[N@H+]2C)CC1	ZINC001506420540	975158090	/nfs/dbraw/zinc/15/80/90/975158090.db2.gz	HZWABSVBTBUBQT-MRXNPFEDSA-N	2	0	293.455	1.875	50	30		CDEARP
C=C(C)CNC(=O)[C@@H]1CCC[N@@H+](C2CCN(C)CC2)C1	ZINC000014959452	828375217	/nfs/dbraw/zinc/37/52/17/828375217.db2.gz	QRFMUEAWIRTJBF-CQSZACIVSA-N	2	0	279.428	1.485	50	30		CDEARP
CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)C[NH+]2CCCC2)C1	ZINC000952861069	910412760	/nfs/dbraw/zinc/41/27/60/910412760.db2.gz	CAIVEQSDNSTXGO-INIZCTEOSA-N	2	0	291.439	1.324	50	30		CDEARP
C[NH+]1CCN(C(C)(C)C[NH2+]Cc2cccc(C#N)c2)CC1	ZINC000020200335	171064068	/nfs/dbraw/zinc/06/40/68/171064068.db2.gz	DBBQEEIEUJRVTH-UHFFFAOYSA-N	2	0	286.423	1.674	50	30		CDEARP
C[C@@H](C#N)C[NH2+]C1CCC(C)([NH+]2CCOCC2)CC1	ZINC000952995095	617296322	/nfs/dbraw/zinc/29/63/22/617296322.db2.gz	CSIGSDDEZHEREU-NFOMZHRRSA-N	2	0	265.401	1.769	50	30		CDEARP
C[N+](=O)Cc1cccc(-c2cccc(C[N+](C)=O)n2)n1	ZINC000013556631	170561901	/nfs/dbraw/zinc/56/19/01/170561901.db2.gz	YXPVIKKUJXWUFV-XFQWXJFMSA-N	2	0	270.292	1.262	50	30		CDEARP
CNC(NC[C@@H](c1ccc(F)cc1)N(C)C)=[NH+]C	ZINC000241383307	361752367	/nfs/dbraw/zinc/75/23/67/361752367.db2.gz	MUDOWKWEXWWTNL-LBPRGKRZSA-N	2	0	252.337	1.223	50	30		CDEARP
CNC(=[NH2+])N1CC[C@H]2[C@@H](CCC[N@@H+]2Cc2ccccc2)C1	ZINC000195546261	363453636	/nfs/dbraw/zinc/45/36/36/363453636.db2.gz	GYEFNYZBPWBODD-HOTGVXAUSA-N	2	0	286.423	1.917	50	30		CDEARP
CC(C)[N@H+](CCNC(=[NH2+])N1CCSCC1)C1CC1	ZINC000097001384	185150497	/nfs/dbraw/zinc/15/04/97/185150497.db2.gz	CKVPQMDKGBRNPY-UHFFFAOYSA-N	2	0	270.446	1.223	50	30		CDEARP
COCC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])N1CCCCCC1	ZINC000097228061	358043684	/nfs/dbraw/zinc/04/36/84/358043684.db2.gz	MFKJBWPMPLBLCL-CQSZACIVSA-N	2	0	282.432	1.288	50	30		CDEARP
C[NH+]=C(NCCC[NH+](C)C)NCc1ccc(OC)cc1C	ZINC000097022043	684344144	/nfs/dbraw/zinc/34/41/44/684344144.db2.gz	AFHAIDJXFZRGOG-UHFFFAOYSA-N	2	0	292.427	1.620	50	30		CDEARP
COCC[N@@H+]1CC[C@H](CNC(=[NH2+])N2CCC[C@H](C)C2)C1	ZINC000097001347	424614670	/nfs/dbraw/zinc/61/46/70/424614670.db2.gz	XVQZWAWCDYWMKL-UONOGXRCSA-N	2	0	282.432	1.001	50	30		CDEARP
C=CCn1c(C[NH3+])nnc1SC[C@@H]1CCC[N@H+]1CC	ZINC000426486053	723383403	/nfs/dbraw/zinc/38/34/03/723383403.db2.gz	SGMVJQUHIFDLKY-NSHDSACASA-N	2	0	281.429	1.499	50	30		CDEARP
C[NH+](C)[C@H](CNC(=[NH2+])N1CCCCCC1)C1CC1	ZINC000126018170	351544939	/nfs/dbraw/zinc/54/49/39/351544939.db2.gz	RKPIGZTVZAUOGE-CYBMUJFWSA-N	2	0	252.406	1.517	50	30		CDEARP
C=CC[NH2+]CC[C@@H]1CCC(=O)N1CC[NH+](CC)CC	ZINC000011783201	730046969	/nfs/dbraw/zinc/04/69/69/730046969.db2.gz	STHBCJOKEYPZDQ-AWEZNQCLSA-N	2	0	267.417	1.485	50	30		CDEARP
C[C@@H]1OC/C(=C\C=C\[NH+](C)C)C(=O)/C1=C/C=C/[NH+](C)C	ZINC000055484527	732148077	/nfs/dbraw/zinc/14/80/77/732148077.db2.gz	GSPOQVYWJHPESD-IFHWVHSFSA-N	2	0	276.380	1.978	50	30		CDEARP
C=CCC(O)(CC=C)[C@H](C)[NH2+]C[C@H]1[C@@H]2C[NH2+]C[C@H]12	ZINC000952960899	910466984	/nfs/dbraw/zinc/46/69/84/910466984.db2.gz	HCGFYNGHVKFLJW-IGQOVBAYSA-N	2	0	250.386	1.313	50	30		CDEARP
C[NH+](C)[C@@H](CNC(=[NH2+])N1CCCCCC1)C1CC1	ZINC000126017962	351544741	/nfs/dbraw/zinc/54/47/41/351544741.db2.gz	RKPIGZTVZAUOGE-ZDUSSCGKSA-N	2	0	252.406	1.517	50	30		CDEARP
C[C@@H]1C[N@H+](C)[C@@H](C)CC1=NOC[C@@H](O)C[NH2+]C(C)(C)C	ZINC000252589206	368217281	/nfs/dbraw/zinc/21/72/81/368217281.db2.gz	AINOWFGVZXPIDC-AGIUHOORSA-N	2	0	285.432	1.468	50	30		CDEARP
C#CCOc1ccccc1C[N@@H+]1C[C@@H]2[C@@H](C[NH+](C)C)[C@@H]2C1	ZINC000102853080	360792636	/nfs/dbraw/zinc/79/26/36/360792636.db2.gz	RJTQUABXQWLPHE-OSYLJGHBSA-N	2	0	284.403	1.938	50	30		CDEARP
C=CC[NH2+]CC[C@@H]1CCC(=O)N1CC(C)(C)C[NH+](C)C	ZINC000299772545	375211507	/nfs/dbraw/zinc/21/15/07/375211507.db2.gz	BCDPKEAPKCUDCS-AWEZNQCLSA-N	2	0	281.444	1.731	50	30		CDEARP
C=CC[NH2+]CC[C@H]1CCC(=O)N1CC(C)(C)C[NH+](C)C	ZINC000299772546	375212493	/nfs/dbraw/zinc/21/24/93/375212493.db2.gz	BCDPKEAPKCUDCS-CQSZACIVSA-N	2	0	281.444	1.731	50	30		CDEARP
CCC#CC[N@@H+]1CCC[C@H](CNC(=O)C[NH+]2CCCC2)C1	ZINC000952861071	910411085	/nfs/dbraw/zinc/41/10/85/910411085.db2.gz	CAIVEQSDNSTXGO-MRXNPFEDSA-N	2	0	291.439	1.324	50	30		CDEARP
CC[N@@H+]1CC[C@@H](CNC(=[NH2+])NCc2ccccc2)C1	ZINC000198326219	262316109	/nfs/dbraw/zinc/31/61/09/262316109.db2.gz	UMEKCGFBJGBWHR-AWEZNQCLSA-N	2	0	260.385	1.433	50	30		CDEARP
C#CC[NH+]1CCC(NCC2([NH+](C)C)CCCCC2)CC1	ZINC000037217000	775080252	/nfs/dbraw/zinc/08/02/52/775080252.db2.gz	RSQGRZHYOVTNBG-UHFFFAOYSA-N	2	0	277.456	1.938	50	30		CDEARP
CC[NH+]=C(NCC1CC1)N1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1	ZINC000241383321	376018505	/nfs/dbraw/zinc/01/85/05/376018505.db2.gz	MUGWTJIBEUACHI-HRCADAONSA-N	2	0	290.455	1.778	50	30		CDEARP
[NH2+]=C(NCCC[NH+]1CCCCC1)NCc1ccccc1	ZINC000036518395	172638218	/nfs/dbraw/zinc/63/82/18/172638218.db2.gz	AIHXRFYEAMDNGK-UHFFFAOYSA-N	2	0	274.412	1.967	50	30		CDEARP
C[C@H](CNC(=[NH2+])N1CCCCCC1)N1CCOC[C@H]1C	ZINC000253370638	342416418	/nfs/dbraw/zinc/41/64/18/342416418.db2.gz	UDWFNQSHOXOTGW-ZIAGYGMSSA-N	2	0	282.432	1.286	50	30		CDEARP
CC[NH+](CC)Cc1cccc(CNC(NC)=[NH+]C)c1	ZINC000195529790	363446268	/nfs/dbraw/zinc/44/62/68/363446268.db2.gz	GHJZXUYGELVLAP-UHFFFAOYSA-N	2	0	262.401	1.823	50	30		CDEARP
OCC#Cc1ccc(C[N@@H+]2CCC3(C2)CC[NH2+]CC3)cc1	ZINC000067883561	527519301	/nfs/dbraw/zinc/51/93/01/527519301.db2.gz	IINIOXPCTAIXGP-UHFFFAOYSA-N	2	0	284.403	1.606	50	30		CDEARP
CC[NH+]=C(NCC1CC1)N1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1	ZINC000095963585	185044977	/nfs/dbraw/zinc/04/49/77/185044977.db2.gz	MUGWTJIBEUACHI-ARFHVFGLSA-N	2	0	290.455	1.778	50	30		CDEARP
CCNC(NCC1CCN(c2cc[nH+]cc2)CC1)=[NH+]CC	ZINC000179712426	362259921	/nfs/dbraw/zinc/25/99/21/362259921.db2.gz	VQWWWAMFCAEAEV-UHFFFAOYSA-N	2	0	289.427	1.873	50	30		CDEARP
C(CCNC1=[NH+]CCCCN1)CC[NH+]1CCCCC1	ZINC000521396940	326829885	/nfs/dbraw/zinc/82/98/85/326829885.db2.gz	LOSNRJRTICMAQV-UHFFFAOYSA-N	2	0	266.433	1.972	50	30		CDEARP
CNC(=[NH2+])N1CC[C@@H]2[C@@H](CCC[N@@H+]2Cc2ccccc2)C1	ZINC000195546260	363453548	/nfs/dbraw/zinc/45/35/48/363453548.db2.gz	GYEFNYZBPWBODD-JKSUJKDBSA-N	2	0	286.423	1.917	50	30		CDEARP
CCOC(=O)NC[C@H](C#CC[NH+](CC)CC)[NH+](CC)CC	ZINC000002329300	482725031	/nfs/dbraw/zinc/72/50/31/482725031.db2.gz	HUXCUZAZHPAEQL-HNNXBMFYSA-N	2	0	297.443	1.788	50	30		CDEARP
C=CCNC(=[NH+]CC)N1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1	ZINC000108095357	827661765	/nfs/dbraw/zinc/66/17/65/827661765.db2.gz	BAGXBNDEQZTNLI-SOUVJXGZSA-N	2	0	276.428	1.554	50	30		CDEARP
C[C@@H]1CCCN(C(=[NH2+])NC[C@H]2CN3CCCC[C@H]3CO2)C1	ZINC000255961363	346475820	/nfs/dbraw/zinc/47/58/20/346475820.db2.gz	CTDSHXSVVDPQQG-ILXRZTDVSA-N	2	0	294.443	1.286	50	30		CDEARP
CC[C@@H](C)[N@H+](C)CCNC(NCc1ccco1)=[NH+]C	ZINC000103338650	373949794	/nfs/dbraw/zinc/94/97/94/373949794.db2.gz	NLDNZHHWTOGEAY-GFCCVEGCSA-N	2	0	266.389	1.675	50	30		CDEARP
NC(=[NH2+])NC(=[NH2+])Nc1ccc(OC(F)(F)F)cc1	ZINC000002574888	355976006	/nfs/dbraw/zinc/97/60/06/355976006.db2.gz	BRGJGAOPCRWLMM-UHFFFAOYSA-N	2	0	261.207	1.014	50	30		CDEARP
C[NH+]1CCN(C(C)(C)C[NH2+]Cc2ccc(C#N)cc2)CC1	ZINC000020200401	171063628	/nfs/dbraw/zinc/06/36/28/171063628.db2.gz	SRXSNNKYQCWWBT-UHFFFAOYSA-N	2	0	286.423	1.674	50	30		CDEARP
COCC[N@@H+]1CC[C@@H](CNC(=[NH2+])N2CCC[C@@H](C)C2)C1	ZINC000097001339	424615003	/nfs/dbraw/zinc/61/50/03/424615003.db2.gz	XVQZWAWCDYWMKL-KGLIPLIRSA-N	2	0	282.432	1.001	50	30		CDEARP
C=CC[N@@H+]1CC[C@@H](CNC(=O)CC2CC[NH2+]CC2)C1	ZINC000820478074	925523324	/nfs/dbraw/zinc/52/33/24/925523324.db2.gz	PTJBHMSQCPRPAT-AWEZNQCLSA-N	2	0	265.401	1.000	50	30		CDEARP
C[NH+](C)C[C@@]1(O)CCC[N@H+](Cc2cccc(C#N)c2)CC1	ZINC000072130958	176321557	/nfs/dbraw/zinc/32/15/57/176321557.db2.gz	UNGKCZKVMFCEQH-QGZVFWFLSA-N	2	0	287.407	1.837	50	30		CDEARP
CC1(C)C/C(=[NH+]\n2cnnc2)C/C(=[NH+]\n2cnnc2)C1	ZINC000022780017	356621285	/nfs/dbraw/zinc/62/12/85/356621285.db2.gz	JPWRBIZYHAXZFJ-ICFDZUSXSA-N	2	0	272.316	1.188	50	30		CDEARP
COCC[N@@H+]1CC[C@H](CNC(=[NH2+])N2CCC[C@@H](C)C2)C1	ZINC000097001345	424614871	/nfs/dbraw/zinc/61/48/71/424614871.db2.gz	XVQZWAWCDYWMKL-ZIAGYGMSSA-N	2	0	282.432	1.001	50	30		CDEARP
CN(C)C(=[NH+]C[C@@H](Cc1ccccc1)[NH+](C)C)N(C)C	ZINC000252510206	342384625	/nfs/dbraw/zinc/38/46/25/342384625.db2.gz	ZDVNBHCTGPQLKY-OAHLLOKOSA-N	2	0	276.428	1.639	50	30		CDEARP
CC(C)[NH+](CC#CCNC(=O)[C@H]1CCC[N@H+](C)C1)C(C)C	ZINC000085470538	179075590	/nfs/dbraw/zinc/07/55/90/179075590.db2.gz	YFDHNJAEUSDIFD-INIZCTEOSA-N	2	0	293.455	1.567	50	30		CDEARP
C=CCN1CCC[C@H]1C(=O)Nc1cnc2n1CCCC2	ZINC000067954379	356962231	/nfs/dbraw/zinc/96/22/31/356962231.db2.gz	UDKOZPMJFGDYCX-LBPRGKRZSA-N	2	0	274.368	1.808	50	30		CDEARP
O=CC1=[S+]C(=O)N=C1N1C=CC(=C2C=C[NH2+]C=C2)C=C1	ZINC000334157349	374495662	/nfs/dbraw/zinc/49/56/62/374495662.db2.gz	TXSAGAVJXXADMM-UHFFFAOYSA-N	2	0	284.320	1.243	50	30		CDEARP
C#CCN1CCC([NH2+]C[C@H]2CCC[N@@H+](CCOC)C2)CC1	ZINC000824413130	925821743	/nfs/dbraw/zinc/82/17/43/925821743.db2.gz	GHLYRHVKFVPVML-MRXNPFEDSA-N	2	0	293.455	1.032	50	30		CDEARP
CC[NH+]1CCC(CC[NH+]=C(N(C)C)N(C)C)CC1	ZINC000252549115	390941583	/nfs/dbraw/zinc/94/15/83/390941583.db2.gz	QVUCZXVCHJPLFP-UHFFFAOYSA-N	2	0	254.422	1.588	50	30		CDEARP
[NH2+]=C1NC(Nc2ccccc2)=NC2(CCCCC2)N1	ZINC000003886786	356011723	/nfs/dbraw/zinc/01/17/23/356011723.db2.gz	STHMLNPMOYGEJM-UHFFFAOYSA-N	2	0	257.341	1.842	50	30		CDEARP
C#CCN1CCC([NH2+]C[C@@H]2CCC[N@@H+](CCOC)C2)CC1	ZINC000824413129	925821662	/nfs/dbraw/zinc/82/16/62/925821662.db2.gz	GHLYRHVKFVPVML-INIZCTEOSA-N	2	0	293.455	1.032	50	30		CDEARP
CCOC(=O)NC[C@@H](C#CC[NH+](CC)CC)[NH+](CC)CC	ZINC000002329301	373761264	/nfs/dbraw/zinc/76/12/64/373761264.db2.gz	HUXCUZAZHPAEQL-OAHLLOKOSA-N	2	0	297.443	1.788	50	30		CDEARP
C/[NH+]=C(/c1ccccc1)N1CCN(CC[NH+](C)C)CC1	ZINC000101082953	620816563	/nfs/dbraw/zinc/81/65/63/620816563.db2.gz	BXPYMJZRHNDACY-MSUUIHNZSA-N	2	0	274.412	1.242	50	30		CDEARP
C=CCC(O)(CC=C)[C@@H](C)[NH2+]C[C@H]1[C@@H]2C[NH2+]C[C@H]12	ZINC000952960901	910467572	/nfs/dbraw/zinc/46/75/72/910467572.db2.gz	HCGFYNGHVKFLJW-MQYQWHSLSA-N	2	0	250.386	1.313	50	30		CDEARP
C[NH+]=C(NCc1cc(Cl)cn1C)NCC(C)(C)[NH+](C)C	ZINC000097021955	185153380	/nfs/dbraw/zinc/15/33/80/185153380.db2.gz	KZXNLRNYVHITMH-UHFFFAOYSA-N	2	0	299.850	1.684	50	30		CDEARP
N#Cc1ccc(CN2CCC[C@@H](C[N@H+]3CC[C@H](O)C3)C2)cc1	ZINC000585133197	931028138	/nfs/dbraw/zinc/02/81/38/931028138.db2.gz	ALCZSKCQFQHKCM-MSOLQXFVSA-N	2	0	299.418	1.837	50	30		CDEARP
C[NH+]=C(NCCC[NH+]1CCCCCC1)NC1CC1	ZINC000083869868	483215370	/nfs/dbraw/zinc/21/53/70/483215370.db2.gz	ISBIFHGAWHJDRC-UHFFFAOYSA-N	2	0	252.406	1.580	50	30		CDEARP
Cc1[nH]c(C[NH+]2CCC(CO)(C[NH+](C)C)CC2)cc1C#N	ZINC000584896360	349357593	/nfs/dbraw/zinc/35/75/93/349357593.db2.gz	FDJMEOXDUDVUFO-UHFFFAOYSA-N	2	0	290.411	1.331	50	30		CDEARP
C[N+](C)(C)CCCC#CC#CCCC[N+](C)(C)C	ZINC000001771077	355951328	/nfs/dbraw/zinc/95/13/28/355951328.db2.gz	SZCGYTPNWLVHHE-UHFFFAOYSA-N	2	0	250.430	1.966	50	30		CDEARP
C=C(C)C[NH+]1CCC(C)(C[NH+]2CCOCC2)CC1	ZINC000089914043	366964802	/nfs/dbraw/zinc/96/48/02/366964802.db2.gz	DTTVIBCPMZCCRX-UHFFFAOYSA-N	2	0	252.402	1.997	50	30		CDEARP
C=CCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](Cc1ccccc1)C2	ZINC000065534909	378533888	/nfs/dbraw/zinc/53/38/88/378533888.db2.gz	KYXDMQBPTXZOHK-NVXWUHKLSA-N	2	0	285.391	1.010	50	30		CDEARP
CC[C@H](C)[N@H+](C)CCNC(NCc1ccco1)=[NH+]C	ZINC000103338652	373949413	/nfs/dbraw/zinc/94/94/13/373949413.db2.gz	NLDNZHHWTOGEAY-LBPRGKRZSA-N	2	0	266.389	1.675	50	30		CDEARP
Cc1cc(N2CCC([NH2+]CCO)CC2)c(C#N)c(C)n1	ZINC000095977029	375047363	/nfs/dbraw/zinc/04/73/63/375047363.db2.gz	WRMDOXZYKAZLLU-UHFFFAOYSA-N	2	0	274.368	1.121	50	30		CDEARP
CCNC(NC[C@H]1CCC[N@H+](CC(C)C)C1)=[NH+]CC	ZINC000195544181	342626675	/nfs/dbraw/zinc/62/66/75/342626675.db2.gz	AESULBFYZZZMTD-CQSZACIVSA-N	2	0	268.449	1.929	50	30		CDEARP
C/[NH+]=C(\c1ccccc1)N1CCN(CC[NH+](C)C)CC1	ZINC000025608687	360326158	/nfs/dbraw/zinc/32/61/58/360326158.db2.gz	BXPYMJZRHNDACY-WUKNDPDISA-N	2	0	274.412	1.242	50	30		CDEARP
C=CCC[NH+]1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1	ZINC000096499742	375106560	/nfs/dbraw/zinc/10/65/60/375106560.db2.gz	RESYWUMMPOMFLF-XYPWUTKMSA-N	2	0	263.429	1.805	50	30		CDEARP
C[N+](C)(C)CC#CCCCCC#CC[N+](C)(C)C	ZINC000001883677	169762545	/nfs/dbraw/zinc/76/25/45/169762545.db2.gz	TXWBNUGENVMUSH-UHFFFAOYSA-N	2	0	250.430	1.966	50	30		CDEARP
OCC#Cc1ccc(C[N@@H+]2CCC3(C2)CC[NH2+]CC3)s1	ZINC000067895141	527520051	/nfs/dbraw/zinc/52/00/51/527520051.db2.gz	FLSGDEKDTPOHES-UHFFFAOYSA-N	2	0	290.432	1.667	50	30		CDEARP
CNC(NC[C@H]1CC[N@H+](Cc2ccccc2)C1)=[NH+]C	ZINC000195165204	393097767	/nfs/dbraw/zinc/09/77/67/393097767.db2.gz	RHTAPFYIMSXFJI-CQSZACIVSA-N	2	0	260.385	1.303	50	30		CDEARP
C=CC[NH2+]CC[C@H]1CCC(=O)N1CC[NH+](CC)CC	ZINC000011783200	790070874	/nfs/dbraw/zinc/07/08/74/790070874.db2.gz	STHBCJOKEYPZDQ-CQSZACIVSA-N	2	0	267.417	1.485	50	30		CDEARP
C[C@H]1OC/C(=C\C=C\[NH+](C)C)C(=O)/C1=C/C=C/[NH+](C)C	ZINC000055484520	936420236	/nfs/dbraw/zinc/42/02/36/936420236.db2.gz	GSPOQVYWJHPESD-DFHYXTPJSA-N	2	0	276.380	1.978	50	30		CDEARP
CC(C)[NH+](CCCNC(=[NH2+])N1CCOCC1)C(C)C	ZINC000252492323	342382438	/nfs/dbraw/zinc/38/24/38/342382438.db2.gz	MIUAMAVFWSCAQJ-UHFFFAOYSA-N	2	0	270.421	1.142	50	30		CDEARP
CNC(NC[C@@H](C1CC1)[N@H+](C)Cc1ccccc1)=[NH+]C	ZINC000186890071	277220930	/nfs/dbraw/zinc/22/09/30/277220930.db2.gz	HCCFWXLQOQUOHH-HNNXBMFYSA-N	2	0	274.412	1.692	50	30		CDEARP
C[N+](C)(C)CCOC(=O)[C@@H]1CCCCC[N+]1(C)C	ZINC000005723851	717101215	/nfs/dbraw/zinc/10/12/15/717101215.db2.gz	MVRFMHIEIVLBBU-ZDUSSCGKSA-N	2	0	258.406	1.255	50	30		CDEARP
C[N@@H+](Cc1c[nH]c(C#N)c1)CC1CC[NH+](CCO)CC1	ZINC000670445113	482996848	/nfs/dbraw/zinc/99/68/48/482996848.db2.gz	LYCBEHSQRVGEIJ-UHFFFAOYSA-N	2	0	276.384	1.022	50	30		CDEARP
N#Cc1csc(C[NH2+]CC2CC[NH+](CCO)CC2)c1	ZINC000177697522	372922806	/nfs/dbraw/zinc/92/28/06/372922806.db2.gz	HVPVHGKDLTXXNT-UHFFFAOYSA-N	2	0	279.409	1.414	50	30		CDEARP
COCC[N@@H+]1CCC[C@H]1CNC(=[NH2+])N1CCCCCC1	ZINC000097228062	358043422	/nfs/dbraw/zinc/04/34/22/358043422.db2.gz	MFKJBWPMPLBLCL-AWEZNQCLSA-N	2	0	282.432	1.288	50	30		CDEARP
CNC(NC[C@H](C1CC1)[N@H+](C)Cc1ccccc1)=[NH+]C	ZINC000186890086	358837955	/nfs/dbraw/zinc/83/79/55/358837955.db2.gz	HCCFWXLQOQUOHH-OAHLLOKOSA-N	2	0	274.412	1.692	50	30		CDEARP
C=CCn1c(C[NH3+])nnc1SC[C@H]1CCC[N@H+]1CC	ZINC000426486047	905151046	/nfs/dbraw/zinc/15/10/46/905151046.db2.gz	SGMVJQUHIFDLKY-LLVKDONJSA-N	2	0	281.429	1.499	50	30		CDEARP
CN(C)[NH+]=C(N)c1ccc(-c2c[n+]3ccccc3n2C)cc1	ZINC000017111554	326851938	/nfs/dbraw/zinc/85/19/38/326851938.db2.gz	IYKUKEPYPNVPEZ-UHFFFAOYSA-N	2	0	294.382	1.613	50	30		CDEARP
CC(C)[NH+](CC#CCNC(=O)[C@@H]1CCC[N@H+](C)C1)C(C)C	ZINC000085470537	179075413	/nfs/dbraw/zinc/07/54/13/179075413.db2.gz	YFDHNJAEUSDIFD-MRXNPFEDSA-N	2	0	293.455	1.567	50	30		CDEARP
C[C@@H]1C[N@H+](C)[C@H](C)CC1=NOC[C@H](O)C[NH2+]C(C)(C)C	ZINC000252589208	368218191	/nfs/dbraw/zinc/21/81/91/368218191.db2.gz	AINOWFGVZXPIDC-JHJVBQTASA-N	2	0	285.432	1.468	50	30		CDEARP
C[n+]1ccc(/C=N/OCC[N+]2(C)CCCCCC2)cc1	ZINC000039253248	174167588	/nfs/dbraw/zinc/16/75/88/174167588.db2.gz	AOBJHXBDBMUECC-BMRADRMJSA-N	2	0	277.412	1.882	50	30		CDEARP
CC[NH+](CC)CC#C[C@H](CO)[NH2+]Cc1ccccc1	ZINC000002495630	687072234	/nfs/dbraw/zinc/07/22/34/687072234.db2.gz	PEZKXJDHSWFKBA-MRXNPFEDSA-N	2	0	260.381	1.482	50	30		CDEARP
NC(=[NH2+])NC(=[NH2+])Nc1ccccc1-c1ccccc1	ZINC000001614481	355941764	/nfs/dbraw/zinc/94/17/64/355941764.db2.gz	ZKDLRPJEMPSOJB-UHFFFAOYSA-N	2	0	253.309	1.783	50	30		CDEARP
CCNC(NC[C@@H]1CCC[N@H+](CC(C)C)C1)=[NH+]CC	ZINC000195544180	342626695	/nfs/dbraw/zinc/62/66/95/342626695.db2.gz	AESULBFYZZZMTD-AWEZNQCLSA-N	2	0	268.449	1.929	50	30		CDEARP
C[C@]1(C[NH+]2CCCC2)OC=C(C[NH+]2CCCC2)C1=O	ZINC000006268507	170187004	/nfs/dbraw/zinc/18/70/04/170187004.db2.gz	QGLFDPFVCNXIPR-OAHLLOKOSA-N	2	0	264.369	1.420	50	30		CDEARP
CC(C)NC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1	ZINC000095452610	358693890	/nfs/dbraw/zinc/69/38/90/358693890.db2.gz	SSOLNOMRVKKSON-UHFFFAOYSA-N	2	0	253.737	1.809	50	30	fda	CDEARP
C=CC[NH+]1CCC(CNC(=O)[C@@H]2CCCCC[N@H+]2C)CC1	ZINC001506420539	975158100	/nfs/dbraw/zinc/15/81/00/975158100.db2.gz	HZWABSVBTBUBQT-INIZCTEOSA-N	2	0	293.455	1.875	50	30		CDEARP
C[NH+]=C(NCCC[N@H+](C)C(C)C)NCc1ccco1	ZINC000095349750	362467259	/nfs/dbraw/zinc/46/72/59/362467259.db2.gz	CGXYJSGZAHOQOV-UHFFFAOYSA-N	2	0	266.389	1.675	50	30		CDEARP
CC#CCC[N@H+]1CCCN(C2CC[NH+](CC)CC2)CC1	ZINC000420972478	367275233	/nfs/dbraw/zinc/27/52/33/367275233.db2.gz	AZWQKUXPBWGLQP-UHFFFAOYSA-N	2	0	277.456	1.892	50	30		CDEARP
C=CCc1c(C)[nH+]c(N)nc1NCC[NH+]1CCCC1	ZINC000091907750	747153773	/nfs/dbraw/zinc/15/37/73/747153773.db2.gz	YMZVBOFJEDRYOX-UHFFFAOYSA-N	2	0	261.373	1.603	50	30		CDEARP
CC(C)[N@H+](CCNC(=[NH2+])N1CCCCC1)C1CC1	ZINC000097001385	185150596	/nfs/dbraw/zinc/15/05/96/185150596.db2.gz	HCGGOSDVKQJXSZ-UHFFFAOYSA-N	2	0	252.406	1.660	50	30		CDEARP
CN(C)C(=[NH+]C[C@H](Cc1ccccc1)[NH+](C)C)N(C)C	ZINC000252510205	342384596	/nfs/dbraw/zinc/38/45/96/342384596.db2.gz	ZDVNBHCTGPQLKY-HNNXBMFYSA-N	2	0	276.428	1.639	50	30		CDEARP
CC(C)Oc1ccc(CNC(=[NH2+])NC(N)=[NH2+])cc1Cl	ZINC000002326448	362788515	/nfs/dbraw/zinc/78/85/15/362788515.db2.gz	NBWJNIXHABPXBB-UHFFFAOYSA-N	2	0	283.763	1.425	50	30		CDEARP
OCC#Cc1csc(C[N@@H+]2CCC3(C2)CC[NH2+]CC3)c1	ZINC000067741279	527520869	/nfs/dbraw/zinc/52/08/69/527520869.db2.gz	YWQOIJXHSQGDRR-UHFFFAOYSA-N	2	0	290.432	1.667	50	30		CDEARP
N#Cc1ccc(CN2CCC[C@H](C[N@H+]3CC[C@@H](O)C3)C2)cc1	ZINC000585133200	931027880	/nfs/dbraw/zinc/02/78/80/931027880.db2.gz	ALCZSKCQFQHKCM-ZWKOTPCHSA-N	2	0	299.418	1.837	50	30		CDEARP
C=CCn1c(C[NH3+])nnc1SC[C@@H]1CCC[C@H]([NH3+])C1	ZINC000426549118	787835488	/nfs/dbraw/zinc/83/54/88/787835488.db2.gz	HKXQQTFZLWFFOX-MNOVXSKESA-N	2	0	281.429	1.532	50	30		CDEARP
[NH3+][C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1ccc(C#CCO)cc1)C2	ZINC000426548482	360682936	/nfs/dbraw/zinc/68/29/36/360682936.db2.gz	INOATMGQDAFHMK-FVQHAEBGSA-N	2	0	270.376	1.200	50	30		CDEARP
C#CC[NH+]1CCC(CCC[NH+]2CCOCC2)CC1	ZINC000097056012	358135490	/nfs/dbraw/zinc/13/54/90/358135490.db2.gz	SRDRORFBSREBKT-UHFFFAOYSA-N	2	0	250.386	1.444	50	30		CDEARP
C[N+](C)(C)CCOC(=O)[C@H]1CCCCC[N+]1(C)C	ZINC000005723849	717101021	/nfs/dbraw/zinc/10/10/21/717101021.db2.gz	MVRFMHIEIVLBBU-CYBMUJFWSA-N	2	0	258.406	1.255	50	30		CDEARP
N#Cc1ccc(CN2CCC[C@@H](C[N@H+]3CC[C@@H](O)C3)C2)cc1	ZINC000585133198	931027314	/nfs/dbraw/zinc/02/73/14/931027314.db2.gz	ALCZSKCQFQHKCM-QZTJIDSGSA-N	2	0	299.418	1.837	50	30		CDEARP
C[C@@]1(C[NH+]2CCCC2)OC=C(C[NH+]2CCCC2)C1=O	ZINC000002519449	355972602	/nfs/dbraw/zinc/97/26/02/355972602.db2.gz	QGLFDPFVCNXIPR-HNNXBMFYSA-N	2	0	264.369	1.420	50	30		CDEARP
CC[NH+](CC)CC#C[C@@H](CO)[NH2+]Cc1ccccc1	ZINC000002495628	841339746	/nfs/dbraw/zinc/33/97/46/841339746.db2.gz	PEZKXJDHSWFKBA-INIZCTEOSA-N	2	0	260.381	1.482	50	30		CDEARP
CNC(=[NH2+])N1CC[C@H]2[C@H](CCC[N@@H+]2Cc2ccccc2)C1	ZINC000195546264	363453721	/nfs/dbraw/zinc/45/37/21/363453721.db2.gz	GYEFNYZBPWBODD-CVEARBPZSA-N	2	0	286.423	1.917	50	30		CDEARP
C[NH+]=C(NCCc1cccnc1)NCC[NH+]1CCCCC1	ZINC000095397752	710716608	/nfs/dbraw/zinc/71/66/08/710716608.db2.gz	RLOHKTRWURXQEJ-UHFFFAOYSA-N	2	0	289.427	1.275	50	30		CDEARP
C=CCNC(=[NH+]CC)N1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1	ZINC000095963587	709820219	/nfs/dbraw/zinc/82/02/19/709820219.db2.gz	BAGXBNDEQZTNLI-RRFJBIMHSA-N	2	0	276.428	1.554	50	30		CDEARP
C[C@@H]1C[N@H+](C)[C@H](C)CC1=NOC[C@@H](O)C[NH2+]C(C)(C)C	ZINC000252589209	368217917	/nfs/dbraw/zinc/21/79/17/368217917.db2.gz	AINOWFGVZXPIDC-UPJWGTAASA-N	2	0	285.432	1.468	50	30		CDEARP
C[NH+]=C(NCCC[NH+]1CCCCCC1)NCCOC	ZINC000096404101	393178702	/nfs/dbraw/zinc/17/87/02/393178702.db2.gz	HDOHKIYSYYPZPG-UHFFFAOYSA-N	2	0	270.421	1.064	50	30		CDEARP
C[C@H]1OC/C(=C\C=C\[NH+](C)C)C(=O)/C1=C\C=C\[NH+](C)C	ZINC000138198398	907674654	/nfs/dbraw/zinc/67/46/54/907674654.db2.gz	GSPOQVYWJHPESD-INNASSLKSA-N	2	0	276.380	1.978	50	30		CDEARP
OCC#Cc1ccc(C[NH+]2CCC3(CC[NH2+]CC3)CC2)cc1	ZINC000072166661	176331913	/nfs/dbraw/zinc/33/19/13/176331913.db2.gz	MGNIVEQIJCHBMR-UHFFFAOYSA-N	2	0	298.430	1.996	50	30		CDEARP