smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H]([NH3+])CNC1CC1	40408422	537834516	/nfs/dbraw/zinc/83/45/16/537834516.db2.gz	OLEMOBZEZNTZLB-ZCFIWIBFSA-N	1	3	128.219	0.476	40	0		ACABHO
CN1CC[C@H]2C[C@@]2([NH3+])C1	250594947	572490314	/nfs/dbraw/zinc/49/03/14/572490314.db2.gz	IKXGPPHDHKWSSZ-NKWVEPMBSA-N	1	3	126.203	0.039	40	0		ACABHO
CC[NH2+]CCCN(C)CC	42409480	572015325	/nfs/dbraw/zinc/01/53/25/572015325.db2.gz	ANYZOAFGZSOFNZ-UHFFFAOYSA-N	1	3	144.262	0.938	40	0		ACABHO
CN1CC[C@H]([NH3+])CC1(C)C	104648451	573121461	/nfs/dbraw/zinc/12/14/61/573121461.db2.gz	DQFBNRXNAGDFMN-ZETCQYMHSA-N	1	3	142.246	0.818	40	0		ACABHO
C[NH+]1C2CC3CC1CC(C2)N3	60137516	1169099873	/nfs/dbraw/zinc/09/98/73/1169099873.db2.gz	LUQRPHRPONSIJV-UHFFFAOYSA-N	1	3	152.241	0.583	40	0		ACABHO
N[C@H]1[C@@H]2C[N@@H+](C3CCCC3)C[C@H]12	259418248	1169440734	/nfs/dbraw/zinc/44/07/34/1169440734.db2.gz	SRDAUQGGYPSQNT-MYJAWHEDSA-N	1	3	166.268	0.818	40	0		ACABHO
N[C@H]1[C@@H]2C[N@H+](C3CCCC3)C[C@H]12	259418248	1169440741	/nfs/dbraw/zinc/44/07/41/1169440741.db2.gz	SRDAUQGGYPSQNT-MYJAWHEDSA-N	1	3	166.268	0.818	40	0		ACABHO
C[NH+](C)CCCCNC1COC1	82488550	572039249	/nfs/dbraw/zinc/03/92/49/572039249.db2.gz	PJAGFYVSHRBFHV-UHFFFAOYSA-N	1	3	172.272	0.317	40	0		ACABHO
CN1CCC[C@@H]2C[C@@H]([NH3+])C[C@@H]21	76590367	572359582	/nfs/dbraw/zinc/35/95/82/572359582.db2.gz	CUNREIGKDUBMPI-HLTSFMKQSA-N	1	3	154.257	0.818	40	0		ACABHO
CN1CCC[C@@H]2C[C@@H]([NH3+])C[C@H]21	250563051	572478848	/nfs/dbraw/zinc/47/88/48/572478848.db2.gz	CUNREIGKDUBMPI-IWSPIJDZSA-N	1	3	154.257	0.818	40	0		ACABHO
CN1CCC[C@@H]2C[C@H]([NH3+])C[C@@H]21	250563052	572479281	/nfs/dbraw/zinc/47/92/81/572479281.db2.gz	CUNREIGKDUBMPI-VGMNWLOBSA-N	1	3	154.257	0.818	40	0		ACABHO
CN1CCC[C@@H]2C[C@H]([NH3+])C[C@H]21	250563049	572483113	/nfs/dbraw/zinc/48/31/13/572483113.db2.gz	CUNREIGKDUBMPI-HRDYMLBCSA-N	1	3	154.257	0.818	40	0		ACABHO
N[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2	104588448	573048129	/nfs/dbraw/zinc/04/81/29/573048129.db2.gz	ZERCTXGMBRAWQP-KVSKUHBBSA-N	1	3	126.203	0.228	40	0		ACABHO
N[C@H]1C[C@@H]2CC[C@H](C1)[NH2+]2	104597236	573057336	/nfs/dbraw/zinc/05/73/36/573057336.db2.gz	ZERCTXGMBRAWQP-POBXSPIYSA-N	1	3	126.203	0.228	40	0		ACABHO
CN1CC[C@@H]([NH3+])CC1(C)C	104648448	573121020	/nfs/dbraw/zinc/12/10/20/573121020.db2.gz	DQFBNRXNAGDFMN-SSDOTTSWSA-N	1	3	142.246	0.818	40	0		ACABHO
C[N@@H+]1CC[C@]2(N)C[C@@H]2C1	257985005	573265883	/nfs/dbraw/zinc/26/58/83/573265883.db2.gz	KCABONSQESUCGT-RQJHMYQMSA-N	1	3	126.203	0.039	40	0		ACABHO
C[N@H+]1CC[C@]2(N)C[C@@H]2C1	257985005	573265890	/nfs/dbraw/zinc/26/58/90/573265890.db2.gz	KCABONSQESUCGT-RQJHMYQMSA-N	1	3	126.203	0.039	40	0		ACABHO
C[N@H+]1CC[C@@]2(N)C[C@H]2C1	257984999	573269652	/nfs/dbraw/zinc/26/96/52/573269652.db2.gz	KCABONSQESUCGT-NKWVEPMBSA-N	1	3	126.203	0.039	40	0		ACABHO
C[N@@H+]1CC[C@@]2(N)C[C@H]2C1	257984999	573269645	/nfs/dbraw/zinc/26/96/45/573269645.db2.gz	KCABONSQESUCGT-NKWVEPMBSA-N	1	3	126.203	0.039	40	0		ACABHO
CCC[C@H]1CCNC[C@H]1[NH3+]	213612244	582525658	/nfs/dbraw/zinc/52/56/58/582525658.db2.gz	UHZILVTUWDMWDC-JGVFFNPUSA-N	1	3	142.246	0.723	40	0		ACABHO
CCC[C@H]1CCNC[C@@H]1[NH3+]	213612136	582525688	/nfs/dbraw/zinc/52/56/88/582525688.db2.gz	UHZILVTUWDMWDC-YUMQZZPRSA-N	1	3	142.246	0.723	40	0		ACABHO
CCC[C@@H]1CCNC[C@H]1[NH3+]	213612188	582526137	/nfs/dbraw/zinc/52/61/37/582526137.db2.gz	UHZILVTUWDMWDC-HTQZYQBOSA-N	1	3	142.246	0.723	40	0		ACABHO
CC1(C)[C@@H]([NH3+])CC[C@H]1N	203810816	491040358	/nfs/dbraw/zinc/04/03/58/491040358.db2.gz	LMWUVNSDFYGNLV-OLQVQODUSA-N	1	3	128.219	0.461	40	0		ACABHO
CC1(C)[C@@H](N)CC[C@H]1[NH3+]	203810816	491040359	/nfs/dbraw/zinc/04/03/59/491040359.db2.gz	LMWUVNSDFYGNLV-OLQVQODUSA-N	1	3	128.219	0.461	40	0		ACABHO
CC1(C)[C@@H](N)CC[C@@H]1[NH3+]	203810826	491040386	/nfs/dbraw/zinc/04/03/86/491040386.db2.gz	LMWUVNSDFYGNLV-WDSKDSINSA-N	1	3	128.219	0.461	40	0		ACABHO
CCCCNC1=[NH+]C(C)(C)NC(=N)N1	17040303	343045486	/nfs/dbraw/zinc/04/54/86/343045486.db2.gz	KVFAJGUWZRMFKK-UHFFFAOYSA-N	1	3	197.286	0.386	40	0		ACABHO
CN(C)CCSCC[NH3+]	19519805	343057653	/nfs/dbraw/zinc/05/76/53/343057653.db2.gz	COVKGAUNXRWCGD-UHFFFAOYSA-N	1	3	148.275	0.240	40	0		ACABHO
CCCN1CCC[C@H]1C[NH3+]	19843293	343061796	/nfs/dbraw/zinc/06/17/96/343061796.db2.gz	TZFATUOLQKYADA-QMMMGPOBSA-N	1	3	142.246	0.820	40	0	in-vitro	ACABHO
CC(C)[C@H]([NH3+])CN1CCCN(C)CC1	20217789	343069436	/nfs/dbraw/zinc/06/94/36/343069436.db2.gz	RNDYMWQFVCEJOM-LLVKDONJSA-N	1	3	199.342	0.607	40	0		ACABHO
CC(C)[C@@H]([NH3+])CN1CCCN(C)CC1	20217788	343069561	/nfs/dbraw/zinc/06/95/61/343069561.db2.gz	RNDYMWQFVCEJOM-NSHDSACASA-N	1	3	199.342	0.607	40	0		ACABHO
CC1(C)C[NH2+]CC[C@@H]1N	38391214	343188360	/nfs/dbraw/zinc/18/83/60/343188360.db2.gz	HDHZKCZZHXUICO-LURJTMIESA-N	1	3	128.219	0.333	40	0		ACABHO
CC1(C)CNCC[C@@H]1[NH3+]	38391214	343188361	/nfs/dbraw/zinc/18/83/61/343188361.db2.gz	HDHZKCZZHXUICO-LURJTMIESA-N	1	3	128.219	0.333	40	0		ACABHO
C[C@]1(N)CCC[C@H]1[NH3+]	39406866	343211839	/nfs/dbraw/zinc/21/18/39/343211839.db2.gz	LZCZJOQIFNWYCU-RITPCOANSA-N	1	3	114.192	0.215	40	0		ACABHO
CC(C)N1C[C@@H]2C[C@H](C1)C2[NH3+]	47845160	343273136	/nfs/dbraw/zinc/27/31/36/343273136.db2.gz	OGAACZCNAIYNIN-JVHMLUBASA-N	1	3	154.257	0.674	40	0		ACABHO
CN1C[C@@H]2CCC[C@H](C1)C2[NH3+]	47845175	343273163	/nfs/dbraw/zinc/27/31/63/343273163.db2.gz	KHQIMHCQMINGFA-JVHMLUBASA-N	1	3	154.257	0.675	40	0		ACABHO
C[C@]1(CN)CCC[NH2+]C1	62862291	343383733	/nfs/dbraw/zinc/38/37/33/343383733.db2.gz	IUYVVNRCBWSOPL-SSDOTTSWSA-N	1	3	128.219	0.335	40	0		ACABHO
C[C@]1(C[NH3+])CCCNC1	62862291	343383734	/nfs/dbraw/zinc/38/37/34/343383734.db2.gz	IUYVVNRCBWSOPL-SSDOTTSWSA-N	1	3	128.219	0.335	40	0		ACABHO
CN1CCC[C@H](OCC[NH3+])C1	79390735	343587508	/nfs/dbraw/zinc/58/75/08/343587508.db2.gz	GABZQTXLQXFEEZ-QMMMGPOBSA-N	1	3	158.245	0.056	40	0		ACABHO
CN1CC[C@@H](N(CC[NH3+])C2CC2)C1	79406331	343587550	/nfs/dbraw/zinc/58/75/50/343587550.db2.gz	NZVDEINLXDVJJE-SNVBAGLBSA-N	1	3	183.299	0.114	40	0		ACABHO
CN(C)C[C@H]1CCC[N@H+](CCO)C1	79418459	343588630	/nfs/dbraw/zinc/58/86/30/343588630.db2.gz	OPUYKWNLRKXXEF-SNVBAGLBSA-N	1	3	186.299	0.252	40	0		ACABHO
C[C@@H]1[C@H]2C[NH2+]C[C@H](C2)CN1C	95093779	343680896	/nfs/dbraw/zinc/68/08/96/343680896.db2.gz	ZOZTXSUKLSCEGM-HRDYMLBCSA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@@H]1[C@H]2CNC[C@H](C2)C[N@@H+]1C	95093779	343680897	/nfs/dbraw/zinc/68/08/97/343680897.db2.gz	ZOZTXSUKLSCEGM-HRDYMLBCSA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@@H]1[C@H]2CNC[C@H](C2)C[N@H+]1C	95093779	343680898	/nfs/dbraw/zinc/68/08/98/343680898.db2.gz	ZOZTXSUKLSCEGM-HRDYMLBCSA-N	1	3	154.257	0.546	40	0		ACABHO
C[N@@H+]1CCC[C@H](n2cc(CN)nn2)C1	95096497	343681999	/nfs/dbraw/zinc/68/19/99/343681999.db2.gz	OKSNSXDUJCSEMZ-VIFPVBQESA-N	1	3	195.270	0.004	40	0		ACABHO
C[N@H+]1CCC[C@H](n2cc(CN)nn2)C1	95096497	343682001	/nfs/dbraw/zinc/68/20/01/343682001.db2.gz	OKSNSXDUJCSEMZ-VIFPVBQESA-N	1	3	195.270	0.004	40	0		ACABHO
C1CC(N2CC[C@H]3C[NH2+]C[C@H]32)C1	96054124	166083424	/nfs/dbraw/zinc/08/34/24/166083424.db2.gz	KKHVVEIYDQCQGK-WCBMZHEXSA-N	1	3	166.268	0.833	40	0		ACABHO
C1CC([NH2+]CC2CC2)CCN1	38040476	166084225	/nfs/dbraw/zinc/08/42/25/166084225.db2.gz	UHFWRQJTYQNSLQ-UHFFFAOYSA-N	1	3	154.257	0.738	40	0		ACABHO
C1CC2(CCN1)CC[NH2+]2	91690550	166084867	/nfs/dbraw/zinc/08/48/67/166084867.db2.gz	NHJZLTUVYSLGRQ-UHFFFAOYSA-N	1	3	126.203	0.102	40	0		ACABHO
C1CC[N@@H+]2CCCNC[C@H]2C1	21378605	166091174	/nfs/dbraw/zinc/09/11/74/166091174.db2.gz	BCCYMYGTHPEHED-SECBINFHSA-N	1	3	154.257	0.834	40	0		ACABHO
C1CC[N@H+]2CCCNC[C@H]2C1	21378605	166091175	/nfs/dbraw/zinc/09/11/75/166091175.db2.gz	BCCYMYGTHPEHED-SECBINFHSA-N	1	3	154.257	0.834	40	0		ACABHO
C1CC[N@@H+]2CCCNC[C@@H]2C1	21378602	166092718	/nfs/dbraw/zinc/09/27/18/166092718.db2.gz	BCCYMYGTHPEHED-VIFPVBQESA-N	1	3	154.257	0.834	40	0		ACABHO
C1CC[N@H+]2CCCNC[C@@H]2C1	21378602	166092721	/nfs/dbraw/zinc/09/27/21/166092721.db2.gz	BCCYMYGTHPEHED-VIFPVBQESA-N	1	3	154.257	0.834	40	0		ACABHO
C1CN([C@@H]2CCN(C3CC3)C2)CC[NH2+]1	44678639	166096044	/nfs/dbraw/zinc/09/60/44/166096044.db2.gz	AYIXDYPZKGHWCD-LLVKDONJSA-N	1	3	195.310	0.128	40	0		ACABHO
C1CN([C@H]2CCN(C3CC3)C2)CC[NH2+]1	44678638	166096071	/nfs/dbraw/zinc/09/60/71/166096071.db2.gz	AYIXDYPZKGHWCD-NSHDSACASA-N	1	3	195.310	0.128	40	0		ACABHO
C1CN[C@@H]2CCC[C@H]2[NH2+]C1	24513126	166097596	/nfs/dbraw/zinc/09/75/96/166097596.db2.gz	ZEYLCXHQMKGZCD-HTQZYQBOSA-N	1	3	140.230	0.490	40	0		ACABHO
C1CN[C@H]2CCC[C@H]2[NH2+]C1	24513120	166098073	/nfs/dbraw/zinc/09/80/73/166098073.db2.gz	ZEYLCXHQMKGZCD-OCAPTIKFSA-N	1	3	140.230	0.490	40	0		ACABHO
C1CN[C@@H]2CCC[C@@H]2[NH2+]C1	24513120	166098076	/nfs/dbraw/zinc/09/80/76/166098076.db2.gz	ZEYLCXHQMKGZCD-OCAPTIKFSA-N	1	3	140.230	0.490	40	0		ACABHO
C1CN[C@H]2CCC[C@@H]2[NH2+]C1	24513123	166098249	/nfs/dbraw/zinc/09/82/49/166098249.db2.gz	ZEYLCXHQMKGZCD-YUMQZZPRSA-N	1	3	140.230	0.490	40	0		ACABHO
C1C[NH2+]C[C@H](CNC2CC2)C1	40408264	166098396	/nfs/dbraw/zinc/09/83/96/166098396.db2.gz	TVLZOECPCUNVHA-MRVPVSSYSA-N	1	3	154.257	0.738	40	0		ACABHO
C1CNC[C@H](C[NH2+]C2CC2)C1	40408264	166098399	/nfs/dbraw/zinc/09/83/99/166098399.db2.gz	TVLZOECPCUNVHA-MRVPVSSYSA-N	1	3	154.257	0.738	40	0		ACABHO
C1C[C@@H](CNC2CC2)C[NH2+]1	26898262	166103923	/nfs/dbraw/zinc/10/39/23/166103923.db2.gz	ODXGUKYYNHKQBC-SSDOTTSWSA-N	1	3	140.230	0.348	40	0		ACABHO
C1C[C@H]2C[N@@H+](C3CCOCC3)[C@H]2CN1	96056677	166105734	/nfs/dbraw/zinc/10/57/34/166105734.db2.gz	CKDBJBVTOZUFME-ONGXEEELSA-N	1	3	196.294	0.459	40	0		ACABHO
C1C[C@H]2C[N@H+](C3CCOCC3)[C@H]2CN1	96056677	166105737	/nfs/dbraw/zinc/10/57/37/166105737.db2.gz	CKDBJBVTOZUFME-ONGXEEELSA-N	1	3	196.294	0.459	40	0		ACABHO
C1C[C@H](CNC2CC2)C[NH2+]1	26898265	166107638	/nfs/dbraw/zinc/10/76/38/166107638.db2.gz	ODXGUKYYNHKQBC-ZETCQYMHSA-N	1	3	140.230	0.348	40	0		ACABHO
C=C[Si](C)(N(C)C)[NH+](C)C	195765735	166222082	/nfs/dbraw/zinc/22/20/82/166222082.db2.gz	FIRXZHKWFHIBOF-UHFFFAOYSA-N	1	3	158.321	0.907	40	0		ACABHO
CC(C)(C)[NH2+][C@H]1CCNC1	75528943	166364960	/nfs/dbraw/zinc/36/49/60/166364960.db2.gz	JCTWRKDNKHCDSI-ZETCQYMHSA-N	1	3	142.246	0.736	40	0		ACABHO
CC(C)(C)[NH2+][C@@H]1CCNC1	75528940	166365823	/nfs/dbraw/zinc/36/58/23/166365823.db2.gz	JCTWRKDNKHCDSI-SSDOTTSWSA-N	1	3	142.246	0.736	40	0		ACABHO
CC(C)[NH+]1CCC2(CC1)CNCCO2	96526549	166519344	/nfs/dbraw/zinc/51/93/44/166519344.db2.gz	MQSXIMYPMKQNDJ-UHFFFAOYSA-N	1	3	198.310	0.849	40	0		ACABHO
CCCCN1CCN(C[C@H](C)[NH3+])CC1	96523931	166890303	/nfs/dbraw/zinc/89/03/03/166890303.db2.gz	GXONJZCVADESOI-NSHDSACASA-N	1	3	199.342	0.751	40	0		ACABHO
CCC[C@@H](N)C[N@@H+]1CCC[C@H]1CO	242522405	167043287	/nfs/dbraw/zinc/04/32/87/167043287.db2.gz	IQUUVHNPUODLLD-ZJUUUORDSA-N	1	3	186.299	0.571	40	0		ACABHO
CCC[C@@H](N)C[N@H+]1CCC[C@H]1CO	242522405	167043290	/nfs/dbraw/zinc/04/32/90/167043290.db2.gz	IQUUVHNPUODLLD-ZJUUUORDSA-N	1	3	186.299	0.571	40	0		ACABHO
CCC[C@@H]([NH3+])CN1CCCN(C)CC1	36873599	167043608	/nfs/dbraw/zinc/04/36/08/167043608.db2.gz	KSDCXOJWZADPIX-LLVKDONJSA-N	1	3	199.342	0.751	40	0		ACABHO
CCC[C@@H](N)C[N@@H+]1CCC[C@@H]1CO	96523466	167044177	/nfs/dbraw/zinc/04/41/77/167044177.db2.gz	IQUUVHNPUODLLD-NXEZZACHSA-N	1	3	186.299	0.571	40	0		ACABHO
CCC[C@@H](N)C[N@H+]1CCC[C@@H]1CO	96523466	167044180	/nfs/dbraw/zinc/04/41/80/167044180.db2.gz	IQUUVHNPUODLLD-NXEZZACHSA-N	1	3	186.299	0.571	40	0		ACABHO
CCC[C@H](N)C[N@@H+]1CCC[C@@H]1CO	96523465	167080874	/nfs/dbraw/zinc/08/08/74/167080874.db2.gz	IQUUVHNPUODLLD-VHSXEESVSA-N	1	3	186.299	0.571	40	0		ACABHO
CCC[C@H](N)C[N@H+]1CCC[C@@H]1CO	96523465	167080877	/nfs/dbraw/zinc/08/08/77/167080877.db2.gz	IQUUVHNPUODLLD-VHSXEESVSA-N	1	3	186.299	0.571	40	0		ACABHO
CCC[C@H]([NH3+])CN1CCCN(C)CC1	36873598	167081342	/nfs/dbraw/zinc/08/13/42/167081342.db2.gz	KSDCXOJWZADPIX-NSHDSACASA-N	1	3	199.342	0.751	40	0		ACABHO
CCC[C@H](N)C[N@@H+]1CCC[C@H]1CO	242522404	167083869	/nfs/dbraw/zinc/08/38/69/167083869.db2.gz	IQUUVHNPUODLLD-UWVGGRQHSA-N	1	3	186.299	0.571	40	0		ACABHO
CCC[C@H](N)C[N@H+]1CCC[C@H]1CO	242522404	167083870	/nfs/dbraw/zinc/08/38/70/167083870.db2.gz	IQUUVHNPUODLLD-UWVGGRQHSA-N	1	3	186.299	0.571	40	0		ACABHO
CCN(CC)CC[NH2+][C@@H]1CCC[C@@H]1N	218872886	167165009	/nfs/dbraw/zinc/16/50/09/167165009.db2.gz	RDTPHUODLJPWJK-WDEREUQCSA-N	1	3	199.342	0.798	40	0		ACABHO
CCN(CC)CC[NH2+][C@H]1CCC[C@H]1N	218873082	167167167	/nfs/dbraw/zinc/16/71/67/167167167.db2.gz	RDTPHUODLJPWJK-MNOVXSKESA-N	1	3	199.342	0.798	40	0		ACABHO
CCN(CC)CC[NH2+][C@H]1CCC[C@@H]1N	218872958	167167658	/nfs/dbraw/zinc/16/76/58/167167658.db2.gz	RDTPHUODLJPWJK-QWRGUYRKSA-N	1	3	199.342	0.798	40	0		ACABHO
CCN(CC)CC[NH2+][C@@H]1CCC[C@H]1N	218873024	167167956	/nfs/dbraw/zinc/16/79/56/167167956.db2.gz	RDTPHUODLJPWJK-GHMZBOCLSA-N	1	3	199.342	0.798	40	0		ACABHO
CCN(CC)C[C@]1(O)CCC[NH2+]C1	43214548	167170673	/nfs/dbraw/zinc/17/06/73/167170673.db2.gz	DYPYOAUKKADYTP-JTQLQIEISA-N	1	3	186.299	0.443	40	0		ACABHO
CCN(CC)C[C@@]1(O)CCC[NH2+]C1	43214549	167171232	/nfs/dbraw/zinc/17/12/32/167171232.db2.gz	DYPYOAUKKADYTP-SNVBAGLBSA-N	1	3	186.299	0.443	40	0		ACABHO
CCN(CC[NH3+])[C@H]1CCCN(C)C1	79406195	167182672	/nfs/dbraw/zinc/18/26/72/167182672.db2.gz	FQBRIAFBDKOTLB-JTQLQIEISA-N	1	3	185.315	0.361	40	0		ACABHO
CC[N@H+](CCN)C1CCN(C)CC1	79406199	167183025	/nfs/dbraw/zinc/18/30/25/167183025.db2.gz	OPPYLZREKOPIEO-UHFFFAOYSA-N	1	3	185.315	0.361	40	0		ACABHO
CC[N@@H+](CCN)C1CCN(C)CC1	79406199	167183029	/nfs/dbraw/zinc/18/30/29/167183029.db2.gz	OPPYLZREKOPIEO-UHFFFAOYSA-N	1	3	185.315	0.361	40	0		ACABHO
CCN(CC[NH3+])[C@@H]1CCCN(C)C1	79406189	167184154	/nfs/dbraw/zinc/18/41/54/167184154.db2.gz	FQBRIAFBDKOTLB-SNVBAGLBSA-N	1	3	185.315	0.361	40	0		ACABHO
CCN(CCO)C[C@@H]1CC[N@H+](C)C1	79405931	167184521	/nfs/dbraw/zinc/18/45/21/167184521.db2.gz	XLMFTXRLUWMIFP-SNVBAGLBSA-N	1	3	186.299	0.252	40	0		ACABHO
CCN(CCO)C[C@@H]1CC[N@@H+](C)C1	79405931	167184524	/nfs/dbraw/zinc/18/45/24/167184524.db2.gz	XLMFTXRLUWMIFP-SNVBAGLBSA-N	1	3	186.299	0.252	40	0		ACABHO
CCN(CCO)C[C@H]1CC[N@H+](C)C1	79405936	167185029	/nfs/dbraw/zinc/18/50/29/167185029.db2.gz	XLMFTXRLUWMIFP-JTQLQIEISA-N	1	3	186.299	0.252	40	0		ACABHO
CCN(CCO)C[C@H]1CC[N@@H+](C)C1	79405936	167185030	/nfs/dbraw/zinc/18/50/30/167185030.db2.gz	XLMFTXRLUWMIFP-JTQLQIEISA-N	1	3	186.299	0.252	40	0		ACABHO
CCN1CCC[C@@H](N2CC[NH2+]CC2)C1	42321089	167201202	/nfs/dbraw/zinc/20/12/02/167201202.db2.gz	OIZUCUKISMTSLS-LLVKDONJSA-N	1	3	197.326	0.376	40	0		ACABHO
CC[NH+]1CCC2(CC1)CNCCO2	28521483	167202927	/nfs/dbraw/zinc/20/29/27/167202927.db2.gz	CIUZTCQBNBKRID-UHFFFAOYSA-N	1	3	184.283	0.461	40	0		ACABHO
CCN1CCC[C@@H]1C[NH2+]CCN	96528835	167205958	/nfs/dbraw/zinc/20/59/58/167205958.db2.gz	HJGILWFWEHEGJZ-SECBINFHSA-N	1	3	171.288	0.019	40	0		ACABHO
CCN1CCC[C@H](N2CC[NH2+]CC2)C1	42321085	167209620	/nfs/dbraw/zinc/20/96/20/167209620.db2.gz	OIZUCUKISMTSLS-NSHDSACASA-N	1	3	197.326	0.376	40	0		ACABHO
CCN1CCC[C@H]1C[NH2+]CCN	96528836	167210417	/nfs/dbraw/zinc/21/04/17/167210417.db2.gz	HJGILWFWEHEGJZ-VIFPVBQESA-N	1	3	171.288	0.019	40	0		ACABHO
CCN1CCN(CC[C@H](C)[NH3+])CC1	20429193	167213309	/nfs/dbraw/zinc/21/33/09/167213309.db2.gz	OHDAJXSUGHSZGO-JTQLQIEISA-N	1	3	185.315	0.361	40	0		ACABHO
CCN1CCN(CC[C@@H](C)[NH3+])CC1	20429192	167213437	/nfs/dbraw/zinc/21/34/37/167213437.db2.gz	OHDAJXSUGHSZGO-SNVBAGLBSA-N	1	3	185.315	0.361	40	0		ACABHO
CCN1CCOC2(CC[NH2+]CC2)C1	96531548	167217576	/nfs/dbraw/zinc/21/75/76/167217576.db2.gz	AVPOEDHSFFVZHM-UHFFFAOYSA-N	1	3	184.283	0.461	40	0		ACABHO
CCN1C[C@@H]2CC[C@H](C1)C2[NH3+]	32629110	167226500	/nfs/dbraw/zinc/22/65/00/167226500.db2.gz	AWISUXVXHHYBER-JVHMLUBASA-N	1	3	154.257	0.675	40	0		ACABHO
CCN1C[C@H]2C[NH2+]C[C@@H]2C1	18425528	167227121	/nfs/dbraw/zinc/22/71/21/167227121.db2.gz	LEGNYJMRADOJNA-HTQZYQBOSA-N	1	3	140.230	0.158	40	0	in-vitro	ACABHO
CCN1C[C@@H]2C[NH2+]C[C@@H]2C1	18425527	167228285	/nfs/dbraw/zinc/22/82/85/167228285.db2.gz	LEGNYJMRADOJNA-OCAPTIKFSA-N	1	3	140.230	0.158	40	0	in-vitro	ACABHO
CC[N@@H+]1C[C@@H]2C[C@H](C1)C2N	47845154	167229075	/nfs/dbraw/zinc/22/90/75/167229075.db2.gz	XXPXFCKDCSUTOC-DHBOJHSNSA-N	1	3	140.230	0.285	40	0		ACABHO
CC[N@H+]1C[C@@H]2C[C@H](C1)C2N	47845154	167229078	/nfs/dbraw/zinc/22/90/78/167229078.db2.gz	XXPXFCKDCSUTOC-DHBOJHSNSA-N	1	3	140.230	0.285	40	0		ACABHO
CCN1C[C@@H]2C[C@H](C1)C2[NH3+]	47845154	167229080	/nfs/dbraw/zinc/22/90/80/167229080.db2.gz	XXPXFCKDCSUTOC-DHBOJHSNSA-N	1	3	140.230	0.285	40	0		ACABHO
CCN1C[C@@H]2C[NH2+]C[C@H]2C1	18425529	167229200	/nfs/dbraw/zinc/22/92/00/167229200.db2.gz	LEGNYJMRADOJNA-YUMQZZPRSA-N	1	3	140.230	0.158	40	0	in-vitro	ACABHO
CCNC[C@@H]([NH3+])CC	40409332	167269583	/nfs/dbraw/zinc/26/95/83/167269583.db2.gz	LNSQCMZLXWAQBY-LURJTMIESA-N	1	3	116.208	0.333	40	0		ACABHO
CCNC[C@@H]([NH3+])CC(C)C	40409240	167270335	/nfs/dbraw/zinc/27/03/35/167270335.db2.gz	STHNCRSNHHDYTL-QMMMGPOBSA-N	1	3	144.262	0.969	40	0		ACABHO
CCNC[C@H]([NH3+])CC	40409336	167270912	/nfs/dbraw/zinc/27/09/12/167270912.db2.gz	LNSQCMZLXWAQBY-ZCFIWIBFSA-N	1	3	116.208	0.333	40	0		ACABHO
CCNC[C@@H]1CC[NH2+]C1	26898337	167271867	/nfs/dbraw/zinc/27/18/67/167271867.db2.gz	BUQMHUKZYMREQT-ZETCQYMHSA-N	1	3	128.219	0.205	40	0		ACABHO
CCNC[C@H]([NH3+])CC(C)C	40409236	167272640	/nfs/dbraw/zinc/27/26/40/167272640.db2.gz	STHNCRSNHHDYTL-MRVPVSSYSA-N	1	3	144.262	0.969	40	0		ACABHO
CCNC[C@H]1CC[NH2+]C1	26898340	167273679	/nfs/dbraw/zinc/27/36/79/167273679.db2.gz	BUQMHUKZYMREQT-SSDOTTSWSA-N	1	3	128.219	0.205	40	0		ACABHO
CCNc1cc(NCC[NH3+])nc(C)n1	217507001	167307225	/nfs/dbraw/zinc/30/72/25/167307225.db2.gz	PJBOEURFNSSBFD-UHFFFAOYSA-N	1	3	195.270	0.587	40	0		ACABHO
CC[C@@H]1C[NH2+][C@@H](CCN)C1	225751545	167563416	/nfs/dbraw/zinc/56/34/16/167563416.db2.gz	XSNSDFMWDHFAQK-YUMQZZPRSA-N	1	3	142.246	0.723	40	0		ACABHO
C[NH2+]CC[C@H]1CCCN1C	104708940	168000250	/nfs/dbraw/zinc/00/02/50/168000250.db2.gz	FGVPCGSDRQMLTB-MRVPVSSYSA-N	1	3	142.246	0.690	40	0		ACABHO
C[NH2+]CC[C@@H]1CCCN1C	104708936	168000813	/nfs/dbraw/zinc/00/08/13/168000813.db2.gz	FGVPCGSDRQMLTB-QMMMGPOBSA-N	1	3	142.246	0.690	40	0		ACABHO
CNC[C@@H](O)C[NH+]1CCCCC1	19685146	168005765	/nfs/dbraw/zinc/00/57/65/168005765.db2.gz	OJNOZELSVWQJPZ-SECBINFHSA-N	1	3	172.272	0.053	40	0		ACABHO
CNC[C@@H]1CCCC[C@H]1[NH2+]C	1866049	168007639	/nfs/dbraw/zinc/00/76/39/168007639.db2.gz	RUPZQOPHIWXFMJ-DTWKUNHWSA-N	1	3	156.273	0.984	40	0		ACABHO
CNC[C@@H]1CCCC[C@@H]1[NH2+]C	1866052	168007751	/nfs/dbraw/zinc/00/77/51/168007751.db2.gz	RUPZQOPHIWXFMJ-IUCAKERBSA-N	1	3	156.273	0.984	40	0		ACABHO
C[NH2+]C[C@@H]1C[C@H]1CN1CCN(C)CC1	96509359	168008620	/nfs/dbraw/zinc/00/86/20/168008620.db2.gz	SQNOFUMTMRCGDY-QWRGUYRKSA-N	1	3	197.326	0.089	40	0		ACABHO
C[NH2+]C[C@@H]1C[C@@H]1CN1CCN(C)CC1	96509357	168009839	/nfs/dbraw/zinc/00/98/39/168009839.db2.gz	SQNOFUMTMRCGDY-WDEREUQCSA-N	1	3	197.326	0.089	40	0		ACABHO
CNC[C@H](O)C[NH+]1CCCCC1	19685147	168011663	/nfs/dbraw/zinc/01/16/63/168011663.db2.gz	OJNOZELSVWQJPZ-VIFPVBQESA-N	1	3	172.272	0.053	40	0		ACABHO
CNC[C@H]1CCCC[C@H]1[NH2+]C	1866047	168012841	/nfs/dbraw/zinc/01/28/41/168012841.db2.gz	RUPZQOPHIWXFMJ-RKDXNWHRSA-N	1	3	156.273	0.984	40	0		ACABHO
CNC[C@H]1CCCC[C@@H]1[NH2+]C	1866050	168012927	/nfs/dbraw/zinc/01/29/27/168012927.db2.gz	RUPZQOPHIWXFMJ-BDAKNGLRSA-N	1	3	156.273	0.984	40	0		ACABHO
C[NH2+]C[C@H]1C[C@H]1CN1CCN(C)CC1	96509360	168013693	/nfs/dbraw/zinc/01/36/93/168013693.db2.gz	SQNOFUMTMRCGDY-MNOVXSKESA-N	1	3	197.326	0.089	40	0		ACABHO
C[NH2+]C[C@H]1C[C@@H]1CN1CCN(C)CC1	96509358	168014565	/nfs/dbraw/zinc/01/45/65/168014565.db2.gz	SQNOFUMTMRCGDY-GHMZBOCLSA-N	1	3	197.326	0.089	40	0		ACABHO
C[NH2+][C@@H](c1ccccc1)[C@H](CN)CO	72210318	168038753	/nfs/dbraw/zinc/03/87/53/168038753.db2.gz	IHYRDKCOYPTZIN-MNOVXSKESA-N	1	3	194.278	0.514	40	0		ACABHO
C[NH2+][C@@H](c1ccccc1)[C@@H](CN)CO	72210316	168039217	/nfs/dbraw/zinc/03/92/17/168039217.db2.gz	IHYRDKCOYPTZIN-QWRGUYRKSA-N	1	3	194.278	0.514	40	0		ACABHO
CN[C@@H]1CCC[C@H]1[NH3+]	104594569	168041117	/nfs/dbraw/zinc/04/11/17/168041117.db2.gz	NVCOVOPUIYCNSW-PHDIDXHHSA-N	1	3	114.192	0.086	40	0		ACABHO
CN[C@@H]1CCC[C@@H]1[NH3+]	104594562	168041455	/nfs/dbraw/zinc/04/14/55/168041455.db2.gz	NVCOVOPUIYCNSW-NTSWFWBYSA-N	1	3	114.192	0.086	40	0		ACABHO
CN[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O	257316057	168042992	/nfs/dbraw/zinc/04/29/92/168042992.db2.gz	VDYDQHAIBZZZET-OPRDCNLKSA-N	1	3	184.283	0.194	40	0		ACABHO
C[NH2+][C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257316057	168042993	/nfs/dbraw/zinc/04/29/93/168042993.db2.gz	VDYDQHAIBZZZET-OPRDCNLKSA-N	1	3	184.283	0.194	40	0		ACABHO
C[NH2+][C@H](c1ccccc1)[C@@H](CN)CO	72210317	168055533	/nfs/dbraw/zinc/05/55/33/168055533.db2.gz	IHYRDKCOYPTZIN-WDEREUQCSA-N	1	3	194.278	0.514	40	0		ACABHO
C[NH2+][C@H](c1ccccc1)[C@H](CN)CO	72210319	168056004	/nfs/dbraw/zinc/05/60/04/168056004.db2.gz	IHYRDKCOYPTZIN-GHMZBOCLSA-N	1	3	194.278	0.514	40	0		ACABHO
CN[C@H]1CCC[C@@H]1[NH3+]	104594567	168056938	/nfs/dbraw/zinc/05/69/38/168056938.db2.gz	NVCOVOPUIYCNSW-WDSKDSINSA-N	1	3	114.192	0.086	40	0		ACABHO
CN[C@H]1CCC[C@H]1[NH3+]	104594573	168057109	/nfs/dbraw/zinc/05/71/09/168057109.db2.gz	NVCOVOPUIYCNSW-RITPCOANSA-N	1	3	114.192	0.086	40	0		ACABHO
COCCN1CC[C@@H]2C[NH2+]CC[C@@H]21	96249193	168163463	/nfs/dbraw/zinc/16/34/63/168163463.db2.gz	OFMIQJWHDFONQZ-ZJUUUORDSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@@H+]1CC[C@@H]2CNCC[C@@H]21	96249193	168163464	/nfs/dbraw/zinc/16/34/64/168163464.db2.gz	OFMIQJWHDFONQZ-ZJUUUORDSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@H+]1CC[C@@H]2CNCC[C@@H]21	96249193	168163465	/nfs/dbraw/zinc/16/34/65/168163465.db2.gz	OFMIQJWHDFONQZ-ZJUUUORDSA-N	1	3	184.283	0.317	40	0		ACABHO
COCCN1C[C@@H]2CCC[C@H](C1)C2[NH3+]	62710537	168163774	/nfs/dbraw/zinc/16/37/74/168163774.db2.gz	KCWPLGLFXVOAIY-ZACCUICWSA-N	1	3	198.310	0.692	40	0		ACABHO
COCCN1CC[C@H]2C[NH2+]CC[C@@H]21	96249192	168163934	/nfs/dbraw/zinc/16/39/34/168163934.db2.gz	OFMIQJWHDFONQZ-UWVGGRQHSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@@H+]1CC[C@H]2CNCC[C@@H]21	96249192	168163935	/nfs/dbraw/zinc/16/39/35/168163935.db2.gz	OFMIQJWHDFONQZ-UWVGGRQHSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@H+]1CC[C@H]2CNCC[C@@H]21	96249192	168163938	/nfs/dbraw/zinc/16/39/38/168163938.db2.gz	OFMIQJWHDFONQZ-UWVGGRQHSA-N	1	3	184.283	0.317	40	0		ACABHO
COCCN1CC[C@@H]2C[NH2+]CC[C@H]21	247849715	168164051	/nfs/dbraw/zinc/16/40/51/168164051.db2.gz	OFMIQJWHDFONQZ-NXEZZACHSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@@H+]1CC[C@@H]2CNCC[C@H]21	247849715	168164053	/nfs/dbraw/zinc/16/40/53/168164053.db2.gz	OFMIQJWHDFONQZ-NXEZZACHSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@H+]1CC[C@@H]2CNCC[C@H]21	247849715	168164056	/nfs/dbraw/zinc/16/40/56/168164056.db2.gz	OFMIQJWHDFONQZ-NXEZZACHSA-N	1	3	184.283	0.317	40	0		ACABHO
COCCN1CC[C@H]2C[NH2+]CC[C@H]21	247849718	168165031	/nfs/dbraw/zinc/16/50/31/168165031.db2.gz	OFMIQJWHDFONQZ-VHSXEESVSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@@H+]1CC[C@H]2CNCC[C@H]21	247849718	168165032	/nfs/dbraw/zinc/16/50/32/168165032.db2.gz	OFMIQJWHDFONQZ-VHSXEESVSA-N	1	3	184.283	0.317	40	0		ACABHO
COCC[N@H+]1CC[C@H]2CNCC[C@H]21	247849718	168165033	/nfs/dbraw/zinc/16/50/33/168165033.db2.gz	OFMIQJWHDFONQZ-VHSXEESVSA-N	1	3	184.283	0.317	40	0		ACABHO
COC[C@@H](C)NCCC[NH+](C)C	53172306	168181241	/nfs/dbraw/zinc/18/12/41/168181241.db2.gz	YGDCATHZNJLNDM-SECBINFHSA-N	1	3	174.288	0.563	40	0		ACABHO
COC[C@H](C)NCCC[NH+](C)C	53172304	168189529	/nfs/dbraw/zinc/18/95/29/168189529.db2.gz	YGDCATHZNJLNDM-VIFPVBQESA-N	1	3	174.288	0.563	40	0		ACABHO
COc1c(N)cc(C[NH3+])cc1CN	149556980	168224904	/nfs/dbraw/zinc/22/49/04/168224904.db2.gz	NXPSSGDUHDPGHB-UHFFFAOYSA-N	1	3	181.239	0.195	40	0		ACABHO
COc1ccc(C[NH3+])cc1CN	44250213	168251340	/nfs/dbraw/zinc/25/13/40/168251340.db2.gz	OZDGNOOSVRIPAK-UHFFFAOYSA-N	1	3	166.224	0.613	40	0		ACABHO
C[C@@H](N)CC(C)(C)[NH3+]	2044917	168360386	/nfs/dbraw/zinc/36/03/86/168360386.db2.gz	PCXAQLMRLMZKRL-RXMQYKEDSA-N	1	3	116.208	0.461	40	0		ACABHO
C[C@@H](N)CN1C=[NH+][C@H](C)C1	1574069	168362962	/nfs/dbraw/zinc/36/29/62/168362962.db2.gz	LJKJCHLUBRRQCM-RNFRBKRXSA-N	1	3	141.218	0.066	40	0		ACABHO
C[C@@H]1CC[C@@H](CCN)[NH2+]1	225751427	168437177	/nfs/dbraw/zinc/43/71/77/168437177.db2.gz	HIFRDPONQUIBSC-RQJHMYQMSA-N	1	3	128.219	0.476	40	0		ACABHO
Cn1ncc(C[NH3+])c1CN1CCCC1	82637358	169064105	/nfs/dbraw/zinc/06/41/05/169064105.db2.gz	PSLBEEYWNBJWGY-UHFFFAOYSA-N	1	3	194.282	0.475	40	0		ACABHO
NC(=[NH2+])CCN1CCCC1	19425239	169136193	/nfs/dbraw/zinc/13/61/93/169136193.db2.gz	WPAUVAAMLBOQQP-UHFFFAOYSA-N	1	3	141.218	0.408	40	0		ACABHO
NC(=[NH2+])NC1=NCCCCC1	40163982	169137301	/nfs/dbraw/zinc/13/73/01/169137301.db2.gz	YESREQUQCGRDTC-UHFFFAOYSA-N	1	3	154.217	0.442	40	0		ACABHO
NC(=[NH2+])NC1=NCCCC1	40163973	169138356	/nfs/dbraw/zinc/13/83/56/169138356.db2.gz	IFUXLEDFXSGHAL-UHFFFAOYSA-N	1	3	140.190	0.052	40	0		ACABHO
NC1C[C@@H]2CC[C@H](C1)[NH2+]2	34090920	169173329	/nfs/dbraw/zinc/17/33/29/169173329.db2.gz	ZERCTXGMBRAWQP-DGUCWDHESA-N	1	3	126.203	0.228	40	0		ACABHO
NCCC[NH+]1C2CCC1CC2	64874286	169182081	/nfs/dbraw/zinc/18/20/81/169182081.db2.gz	PGZCHVJTZBTWKY-UHFFFAOYSA-N	1	3	154.257	0.962	40	0		ACABHO
[NH3+]CCCN1C[C@H]2C=C[C@@H]1C2	49585019	169183834	/nfs/dbraw/zinc/18/38/34/169183834.db2.gz	CWOKESWBVNYYBX-DTWKUNHWSA-N	1	3	152.241	0.596	40	0		ACABHO
NCCSC(=O)SCC[NH3+]	1712017	169191957	/nfs/dbraw/zinc/19/19/57/169191957.db2.gz	XQMKAHQHYXGXGX-UHFFFAOYSA-N	1	3	180.298	0.490	40	0		ACABHO
NCC[C@@H]1CCCC[NH2+]1	25201	169192719	/nfs/dbraw/zinc/19/27/19/169192719.db2.gz	IEVJVQXLBZUEMH-ZETCQYMHSA-N	1	3	128.219	0.477	40	0	in-vitro	ACABHO
NCC[C@@H]1CCC[N@@H+]1C1CCOCC1	72365932	169193084	/nfs/dbraw/zinc/19/30/84/169193084.db2.gz	QPHWYGSKHDWQDG-JTQLQIEISA-N	1	3	198.310	0.979	40	0		ACABHO
NCC[C@@H]1CCC[N@H+]1C1CCOCC1	72365932	169193086	/nfs/dbraw/zinc/19/30/86/169193086.db2.gz	QPHWYGSKHDWQDG-JTQLQIEISA-N	1	3	198.310	0.979	40	0		ACABHO
NCC[C@@H]1C[C@H]2CCC[C@@H]2[NH2+]1	225751799	169193883	/nfs/dbraw/zinc/19/38/83/169193883.db2.gz	MLVCHJBYNYVFCR-HLTSFMKQSA-N	1	3	154.257	0.866	40	0		ACABHO
NCC[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	225751767	169194396	/nfs/dbraw/zinc/19/43/96/169194396.db2.gz	MLVCHJBYNYVFCR-YIZRAAEISA-N	1	3	154.257	0.866	40	0		ACABHO
NCC[C@@H]1C[C@@H]2CCC[C@H]2[NH2+]1	252537966	169194630	/nfs/dbraw/zinc/19/46/30/169194630.db2.gz	MLVCHJBYNYVFCR-DJLDLDEBSA-N	1	3	154.257	0.866	40	0		ACABHO
NCC[C@@H]1C[C@H]2CCC[C@H]2[NH2+]1	252537968	169194699	/nfs/dbraw/zinc/19/46/99/169194699.db2.gz	MLVCHJBYNYVFCR-IWSPIJDZSA-N	1	3	154.257	0.866	40	0		ACABHO
NCC[C@H]1CCC[N@@H+]1C1CCOCC1	72365931	169195376	/nfs/dbraw/zinc/19/53/76/169195376.db2.gz	QPHWYGSKHDWQDG-SNVBAGLBSA-N	1	3	198.310	0.979	40	0		ACABHO
NCC[C@H]1CCC[N@H+]1C1CCOCC1	72365931	169195378	/nfs/dbraw/zinc/19/53/78/169195378.db2.gz	QPHWYGSKHDWQDG-SNVBAGLBSA-N	1	3	198.310	0.979	40	0		ACABHO
NCC[C@H]1CCCC[NH2+]1	3786627	169195841	/nfs/dbraw/zinc/19/58/41/169195841.db2.gz	IEVJVQXLBZUEMH-SSDOTTSWSA-N	1	3	128.219	0.477	40	0	in-vitro	ACABHO
NC[C@@H]1CC[N@H+](CC2CC2)C1	19431197	169208491	/nfs/dbraw/zinc/20/84/91/169208491.db2.gz	JNJVLPZPLBFBLT-VIFPVBQESA-N	1	3	154.257	0.677	40	0		ACABHO
NC[C@@H]1CC[N@@H+](CC2CC2)C1	19431197	169208493	/nfs/dbraw/zinc/20/84/93/169208493.db2.gz	JNJVLPZPLBFBLT-VIFPVBQESA-N	1	3	154.257	0.677	40	0		ACABHO
NC[C@H]1CC[N@H+](CC2CC2)C1	19431199	169215872	/nfs/dbraw/zinc/21/58/72/169215872.db2.gz	JNJVLPZPLBFBLT-SECBINFHSA-N	1	3	154.257	0.677	40	0		ACABHO
NC[C@H]1CC[N@@H+](CC2CC2)C1	19431199	169215873	/nfs/dbraw/zinc/21/58/73/169215873.db2.gz	JNJVLPZPLBFBLT-SECBINFHSA-N	1	3	154.257	0.677	40	0		ACABHO
NCc1ccc(C[NH3+])s1	39365125	169221672	/nfs/dbraw/zinc/22/16/72/169221672.db2.gz	WDCMUMFZOCYWQD-UHFFFAOYSA-N	1	3	142.227	0.666	40	0		ACABHO
NC12C[C@@H]3CC(C[C@@H](C3)C1)[C@H]2[NH3+]	22859823	169250664	/nfs/dbraw/zinc/25/06/64/169250664.db2.gz	CCZNQFWUNRMXSN-IUPLNGJJSA-N	1	3	166.268	0.851	40	0		ACABHO
N[C@@H]1CCCC[C@@H]([NH+]2CCCC2)[C@@H]1O	257200385	169251824	/nfs/dbraw/zinc/25/18/24/169251824.db2.gz	ADAOYCWHNKQGMS-GMTAPVOTSA-N	1	3	198.310	0.713	40	0		ACABHO
[NH3+][C@@H]1CCC[C@H]1NC1CC1	23095503	169252917	/nfs/dbraw/zinc/25/29/17/169252917.db2.gz	ANEKSJWJXYULHM-HTQZYQBOSA-N	1	3	140.230	0.618	40	0		ACABHO
N[C@@H]1CCC[C@H]2[NH2+]CCC[C@H]12	4202976	169252934	/nfs/dbraw/zinc/25/29/34/169252934.db2.gz	FGENKZYTIJQYAF-IWSPIJDZSA-N	1	3	154.257	0.866	40	0		ACABHO
N[C@@H]1CCC[C@H]2[NH2+]CCC[C@@H]12	4202974	169253255	/nfs/dbraw/zinc/25/32/55/169253255.db2.gz	FGENKZYTIJQYAF-DJLDLDEBSA-N	1	3	154.257	0.866	40	0		ACABHO
N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O	257304151	169253299	/nfs/dbraw/zinc/25/32/99/169253299.db2.gz	SKGRFHGGSKVYFY-OPRDCNLKSA-N	1	3	184.283	0.323	40	0		ACABHO
[NH3+][C@@H]1CCC[C@@H]1NC1CC1	23095498	169253466	/nfs/dbraw/zinc/25/34/66/169253466.db2.gz	ANEKSJWJXYULHM-SFYZADRCSA-N	1	3	140.230	0.618	40	0		ACABHO
[NH3+][C@@H]1CCO[C@]2(C1)CN1CCC2CC1	96510426	169253799	/nfs/dbraw/zinc/25/37/99/169253799.db2.gz	JLJZZJNTRIPWJN-GHMZBOCLSA-N	1	3	196.294	0.589	40	0		ACABHO
[NH3+][C@@H]1CCO[C@@]2(C1)CN1CCC2CC1	96510425	169254925	/nfs/dbraw/zinc/25/49/25/169254925.db2.gz	JLJZZJNTRIPWJN-MNOVXSKESA-N	1	3	196.294	0.589	40	0		ACABHO
[NH3+][C@H]1CC[C@H](NC2COC2)CC1	100552665	169255267	/nfs/dbraw/zinc/25/52/67/169255267.db2.gz	GYECBXBZPBBMDS-OCAPTIKFSA-N	1	3	170.256	0.245	40	0		ACABHO
[NH3+][C@H]1CC[C@H](N2CCOCC2)CC1	100444562	169255700	/nfs/dbraw/zinc/25/57/00/169255700.db2.gz	USUNCAQFNNEGBQ-AOOOYVTPSA-N	1	3	184.283	0.589	40	0		ACABHO
N[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@H]2[NH3+]	100252388	169261396	/nfs/dbraw/zinc/26/13/96/169261396.db2.gz	CCZNQFWUNRMXSN-JDDHQFAOSA-N	1	3	166.268	0.851	40	0		ACABHO
NC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2[NH3+]	23477241	169270627	/nfs/dbraw/zinc/27/06/27/169270627.db2.gz	CCZNQFWUNRMXSN-ZYXJHOAFSA-N	1	3	166.268	0.851	40	0		ACABHO
N[C@H]1CCC[C@H]2[NH2+]CCC[C@H]12	4202975	169273145	/nfs/dbraw/zinc/27/31/45/169273145.db2.gz	FGENKZYTIJQYAF-HRDYMLBCSA-N	1	3	154.257	0.866	40	0		ACABHO
[NH3+][C@H]1CCC[C@H]1NC1CC1	23095504	169273149	/nfs/dbraw/zinc/27/31/49/169273149.db2.gz	ANEKSJWJXYULHM-JGVFFNPUSA-N	1	3	140.230	0.618	40	0		ACABHO
[NH3+][C@H]1CCC[C@@H]1NC1CC1	23095501	169273674	/nfs/dbraw/zinc/27/36/74/169273674.db2.gz	ANEKSJWJXYULHM-YUMQZZPRSA-N	1	3	140.230	0.618	40	0		ACABHO
N[C@H]1CCC[C@H]2[NH2+]CCC[C@@H]12	4202973	169273852	/nfs/dbraw/zinc/27/38/52/169273852.db2.gz	FGENKZYTIJQYAF-XHNCKOQMSA-N	1	3	154.257	0.866	40	0		ACABHO
[NH3+][C@H]1CCO[C@@]2(C1)CN1CCC2CC1	96510427	169274586	/nfs/dbraw/zinc/27/45/86/169274586.db2.gz	JLJZZJNTRIPWJN-QWRGUYRKSA-N	1	3	196.294	0.589	40	0		ACABHO
[NH3+][C@H]1CCO[C@]2(C1)CN1CCC2CC1	96510428	169274947	/nfs/dbraw/zinc/27/49/47/169274947.db2.gz	JLJZZJNTRIPWJN-WDEREUQCSA-N	1	3	196.294	0.589	40	0		ACABHO
N[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@@H]2[NH3+]	100252389	169280426	/nfs/dbraw/zinc/28/04/26/169280426.db2.gz	CCZNQFWUNRMXSN-SVSWQMSJSA-N	1	3	166.268	0.851	40	0		ACABHO
Nc1nccn1CC[NH+]1CCCCC1	114657273	169310079	/nfs/dbraw/zinc/31/00/79/169310079.db2.gz	GEIVGIGUIUKSBQ-UHFFFAOYSA-N	1	3	194.282	0.951	40	0		ACABHO
Nc1[nH+]ccn1CCN1CCCCC1	114657273	169310081	/nfs/dbraw/zinc/31/00/81/169310081.db2.gz	GEIVGIGUIUKSBQ-UHFFFAOYSA-N	1	3	194.282	0.951	40	0		ACABHO
CN(C)C(=N)C(=[NH2+])N(C)C	1716316	171001477	/nfs/dbraw/zinc/00/14/77/171001477.db2.gz	UCOVDBWQUZHWMI-UHFFFAOYSA-N	1	3	142.206	0.064	40	0		ACABHO
CC1(C)[C@H](N)CC[C@]1(C)[NH3+]	11804090	171023558	/nfs/dbraw/zinc/02/35/58/171023558.db2.gz	XBFJECMZLDVTML-SVRRBLITSA-N	1	3	142.246	0.851	40	0		ACABHO
NC1(C[NH3+])CCCCCC1	19369232	171034052	/nfs/dbraw/zinc/03/40/52/171034052.db2.gz	NVOUFFPIQCIEDT-UHFFFAOYSA-N	1	3	142.246	0.997	40	0		ACABHO
CCN(CC)CCC(N)=[NH2+]	19423344	171034600	/nfs/dbraw/zinc/03/46/00/171034600.db2.gz	AXHIYJBFXZAKLA-UHFFFAOYSA-N	1	3	143.234	0.654	40	0		ACABHO
CN(C)CCO[C@H]1CCC[NH2+]C1	19965411	171037224	/nfs/dbraw/zinc/03/72/24/171037224.db2.gz	NGUBMOCEKSVMNB-VIFPVBQESA-N	1	3	172.272	0.317	40	0	in-vitro	ACABHO
CN(C)CCO[C@@H]1CCC[NH2+]C1	19965410	171037249	/nfs/dbraw/zinc/03/72/49/171037249.db2.gz	NGUBMOCEKSVMNB-SECBINFHSA-N	1	3	172.272	0.317	40	0	in-vitro	ACABHO
CN1CCC([N@@H+]2CCCNCC2)CC1	20286761	171038804	/nfs/dbraw/zinc/03/88/04/171038804.db2.gz	OVIVIRQYUXHPLD-UHFFFAOYSA-N	1	3	197.326	0.376	40	0		ACABHO
CN1CCC([N@H+]2CCCNCC2)CC1	20286761	171038806	/nfs/dbraw/zinc/03/88/06/171038806.db2.gz	OVIVIRQYUXHPLD-UHFFFAOYSA-N	1	3	197.326	0.376	40	0		ACABHO
CN1CCC(N2CCC[NH2+]CC2)CC1	20286761	171038809	/nfs/dbraw/zinc/03/88/09/171038809.db2.gz	OVIVIRQYUXHPLD-UHFFFAOYSA-N	1	3	197.326	0.376	40	0		ACABHO
C1CNCCSCC[NH2+]C1	34762302	171057165	/nfs/dbraw/zinc/05/71/65/171057165.db2.gz	ZIPMZUOMEYBSPA-UHFFFAOYSA-N	1	3	160.286	0.303	40	0		ACABHO
O[C@@H](CNC1CC1)C[NH+]1CCCCC1	34978491	171057186	/nfs/dbraw/zinc/05/71/86/171057186.db2.gz	WVLFBGBLHWMOPR-NSHDSACASA-N	1	3	198.310	0.585	40	0		ACABHO
O[C@@H](CNC1CC1)C[NH+]1CCCC1	36949163	171062551	/nfs/dbraw/zinc/06/25/51/171062551.db2.gz	CIYJPDPQKFXHBX-JTQLQIEISA-N	1	3	184.283	0.195	40	0		ACABHO
C1CNCC[N@H+]([C@@H]2CCSC2)C1	38086859	171068304	/nfs/dbraw/zinc/06/83/04/171068304.db2.gz	GYVHYUGVFAYODF-SECBINFHSA-N	1	3	186.324	0.787	40	0		ACABHO
C1CNCC[N@@H+]([C@@H]2CCSC2)C1	38086859	171068307	/nfs/dbraw/zinc/06/83/07/171068307.db2.gz	GYVHYUGVFAYODF-SECBINFHSA-N	1	3	186.324	0.787	40	0		ACABHO
C1CNCC[N@H+]([C@H]2CCSC2)C1	38086860	171068404	/nfs/dbraw/zinc/06/84/04/171068404.db2.gz	GYVHYUGVFAYODF-VIFPVBQESA-N	1	3	186.324	0.787	40	0		ACABHO
C1CNCC[N@@H+]([C@H]2CCSC2)C1	38086860	171068407	/nfs/dbraw/zinc/06/84/07/171068407.db2.gz	GYVHYUGVFAYODF-VIFPVBQESA-N	1	3	186.324	0.787	40	0		ACABHO
CN1CCC[C@@H](N(CC[NH3+])C2CC2)C1	79406357	171080272	/nfs/dbraw/zinc/08/02/72/171080272.db2.gz	CBJAIDZZILBYMO-LLVKDONJSA-N	1	3	197.326	0.504	40	0		ACABHO
C1C[NH2+]C[C@@H](CNC2CC2)C1	40408261	171080490	/nfs/dbraw/zinc/08/04/90/171080490.db2.gz	TVLZOECPCUNVHA-QMMMGPOBSA-N	1	3	154.257	0.738	40	0		ACABHO
C1CNC[C@@H](C[NH2+]C2CC2)C1	40408261	171080492	/nfs/dbraw/zinc/08/04/92/171080492.db2.gz	TVLZOECPCUNVHA-QMMMGPOBSA-N	1	3	154.257	0.738	40	0		ACABHO
CN1CCC(N(CC[NH3+])C2CC2)CC1	79406363	171080500	/nfs/dbraw/zinc/08/05/00/171080500.db2.gz	PLWXNZNUXYTLFN-UHFFFAOYSA-N	1	3	197.326	0.504	40	0		ACABHO
CN1CCC([N@H+](CCN)C2CC2)CC1	79406363	171080504	/nfs/dbraw/zinc/08/05/04/171080504.db2.gz	PLWXNZNUXYTLFN-UHFFFAOYSA-N	1	3	197.326	0.504	40	0		ACABHO
CN1CCC([N@@H+](CCN)C2CC2)CC1	79406363	171080508	/nfs/dbraw/zinc/08/05/08/171080508.db2.gz	PLWXNZNUXYTLFN-UHFFFAOYSA-N	1	3	197.326	0.504	40	0		ACABHO
CN1CCC[C@@H](OCC[NH3+])C1	79390737	171080693	/nfs/dbraw/zinc/08/06/93/171080693.db2.gz	GABZQTXLQXFEEZ-MRVPVSSYSA-N	1	3	158.245	0.056	40	0		ACABHO
CN1CCC(N2CCC[C@H]([NH3+])C2)CC1	41027567	171081682	/nfs/dbraw/zinc/08/16/82/171081682.db2.gz	FONRAQAXLAZOSB-JTQLQIEISA-N	1	3	197.326	0.504	40	0		ACABHO
CN1CCC(N2CCC[C@@H]([NH3+])C2)CC1	41027568	171081791	/nfs/dbraw/zinc/08/17/91/171081791.db2.gz	FONRAQAXLAZOSB-SNVBAGLBSA-N	1	3	197.326	0.504	40	0		ACABHO
CN1CCC2(CC[NH2+]2)CC1	47843810	171094300	/nfs/dbraw/zinc/09/43/00/171094300.db2.gz	OWFQLZVALHPYAC-UHFFFAOYSA-N	1	3	140.230	0.444	40	0	in-vitro	ACABHO
C[C@H]1CC([NH3+])C[C@@H](C)N1C	72206935	171109917	/nfs/dbraw/zinc/10/99/17/171109917.db2.gz	AEQIISCRAPOKNR-DHBOJHSNSA-N	1	3	142.246	0.816	40	0		ACABHO
C[C@@H]1CC(N)C[C@@H](C)[NH2+]1	72206946	171109976	/nfs/dbraw/zinc/10/99/76/171109976.db2.gz	IKDRFLLJMCXTOB-PHDIDXHHSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@@H]1CC([NH3+])C[C@@H](C)N1	72206946	171109977	/nfs/dbraw/zinc/10/99/77/171109977.db2.gz	IKDRFLLJMCXTOB-PHDIDXHHSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@@H]1CC([NH3+])C[C@@H](C)N1C	72206937	171110094	/nfs/dbraw/zinc/11/00/94/171110094.db2.gz	AEQIISCRAPOKNR-RNFRBKRXSA-N	1	3	142.246	0.816	40	0		ACABHO
C[C@H]1CC(N)C[C@H](C)[NH2+]1	72206945	171110161	/nfs/dbraw/zinc/11/01/61/171110161.db2.gz	IKDRFLLJMCXTOB-WDSKDSINSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@H]1CC([NH3+])C[C@H](C)N1	72206945	171110162	/nfs/dbraw/zinc/11/01/62/171110162.db2.gz	IKDRFLLJMCXTOB-WDSKDSINSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@H]1CC(N)C[C@@H](C)[NH2+]1	72206944	171110237	/nfs/dbraw/zinc/11/02/37/171110237.db2.gz	IKDRFLLJMCXTOB-MEKDEQNOSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@H]1CC([NH3+])C[C@@H](C)N1	72206944	171110239	/nfs/dbraw/zinc/11/02/39/171110239.db2.gz	IKDRFLLJMCXTOB-MEKDEQNOSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@H]1CC([NH3+])C[C@H](C)N1C	72206936	171110389	/nfs/dbraw/zinc/11/03/89/171110389.db2.gz	AEQIISCRAPOKNR-BQBZGAKWSA-N	1	3	142.246	0.816	40	0		ACABHO
CN1CCC[C@@H](O[C@@H]2CC[NH2+]C2)C1	95097312	171136021	/nfs/dbraw/zinc/13/60/21/171136021.db2.gz	XIVNNKOFRKWACO-NXEZZACHSA-N	1	3	184.283	0.459	40	0		ACABHO
CN1CCC[C@@H](OC2CC[NH2+]CC2)C1	95097316	171136370	/nfs/dbraw/zinc/13/63/70/171136370.db2.gz	ZVGFNLJZYIDKRL-LLVKDONJSA-N	1	3	198.310	0.849	40	0		ACABHO
[NH3+]C[C@H]1[C@@H]2CN(Cc3ccco3)C[C@H]12	107745726	171150694	/nfs/dbraw/zinc/15/06/94/171150694.db2.gz	ICBHYAYGNUBHHV-RTCCRHLQSA-N	1	3	192.262	0.916	40	0		ACABHO
CC1(C)[C@H](N)CC[C@H]1[NH3+]	203810838	171174198	/nfs/dbraw/zinc/17/41/98/171174198.db2.gz	LMWUVNSDFYGNLV-PHDIDXHHSA-N	1	3	128.219	0.461	40	0		ACABHO
NCC(C[NH3+])C(F)(F)F	216588445	171181553	/nfs/dbraw/zinc/18/15/53/171181553.db2.gz	FLFFBJTUSOVLPW-UHFFFAOYSA-N	1	3	142.124	0.082	40	0		ACABHO
NCC1(C[NH3+])CC2(CCC2)C1	217717257	171181614	/nfs/dbraw/zinc/18/16/14/171181614.db2.gz	AFEWUDMYZGBTRO-UHFFFAOYSA-N	1	3	154.257	0.854	40	0		ACABHO
CN1CCC([NH2+][C@H]2CCC[C@H]2N)CC1	218881712	171182120	/nfs/dbraw/zinc/18/21/20/171182120.db2.gz	OOBJDOJCBUPTQG-MNOVXSKESA-N	1	3	197.326	0.550	40	0		ACABHO
CN1CCC([NH2+][C@@H]2CCC[C@H]2N)CC1	218881636	171182321	/nfs/dbraw/zinc/18/23/21/171182321.db2.gz	OOBJDOJCBUPTQG-GHMZBOCLSA-N	1	3	197.326	0.550	40	0		ACABHO
CN1CCC([NH2+][C@H]2CCC[C@@H]2N)CC1	218881564	171182440	/nfs/dbraw/zinc/18/24/40/171182440.db2.gz	OOBJDOJCBUPTQG-QWRGUYRKSA-N	1	3	197.326	0.550	40	0		ACABHO
CN1CCC([NH2+][C@@H]2CCC[C@@H]2N)CC1	218881493	171182573	/nfs/dbraw/zinc/18/25/73/171182573.db2.gz	OOBJDOJCBUPTQG-WDEREUQCSA-N	1	3	197.326	0.550	40	0		ACABHO
CC1(C)[C@H](N)CCC[C@H]1[NH3+]	242677148	171187531	/nfs/dbraw/zinc/18/75/31/171187531.db2.gz	TUFBBHLEPHARON-RNFRBKRXSA-N	1	3	142.246	0.851	40	0		ACABHO
NCC(C[NH3+])c1ccc(F)cc1	39375619	171078561	/nfs/dbraw/zinc/07/85/61/171078561.db2.gz	HMEFNQQXFSIDEZ-UHFFFAOYSA-N	1	3	168.215	0.827	40	0		ACABHO
CN(C)CCOc1ccc(C[NH3+])cn1	40239809	171217364	/nfs/dbraw/zinc/21/73/64/171217364.db2.gz	HAKHETHGZMJJPK-UHFFFAOYSA-N	1	3	195.266	0.481	40	0		ACABHO
CC[C@H](O)CNC[C@@H]1CCC[NH2+]C1	216615794	344398410	/nfs/dbraw/zinc/39/84/10/344398410.db2.gz	ULJHHQKEXXEQEX-ZJUUUORDSA-N	1	3	186.299	0.347	40	0		ACABHO
CN(C)CCN1CC[NH2+][C@@H]2CCC[C@H]21	218841732	344416809	/nfs/dbraw/zinc/41/68/09/344416809.db2.gz	JOQAZVHMACWVIE-GHMZBOCLSA-N	1	3	197.326	0.374	40	0		ACABHO
CN(C)CCN1CC[NH2+][C@H]2CCC[C@H]21	218841817	344416915	/nfs/dbraw/zinc/41/69/15/344416915.db2.gz	JOQAZVHMACWVIE-WDEREUQCSA-N	1	3	197.326	0.374	40	0		ACABHO
CN(C)CC[NH2+][C@H]1CCCC[C@H]1N	218855718	344417477	/nfs/dbraw/zinc/41/74/77/344417477.db2.gz	MFIPDOLJJXKMDS-ZJUUUORDSA-N	1	3	185.315	0.408	40	0		ACABHO
CN(C)CCN[C@H]1CCCC[C@H]1[NH3+]	218855718	344417478	/nfs/dbraw/zinc/41/74/78/344417478.db2.gz	MFIPDOLJJXKMDS-ZJUUUORDSA-N	1	3	185.315	0.408	40	0		ACABHO
CN(C)CC[NH2+][C@@H]1CCC[C@H]1N	218872470	344417482	/nfs/dbraw/zinc/41/74/82/344417482.db2.gz	AWXXKZQYMORDEE-RKDXNWHRSA-N	1	3	171.288	0.017	40	0		ACABHO
CN(C)CCN[C@@H]1CCC[C@H]1[NH3+]	218872470	344417483	/nfs/dbraw/zinc/41/74/83/344417483.db2.gz	AWXXKZQYMORDEE-RKDXNWHRSA-N	1	3	171.288	0.017	40	0		ACABHO
CN(C)CC[NH2+][C@H]1CCC[C@@H]1N	218872421	344417486	/nfs/dbraw/zinc/41/74/86/344417486.db2.gz	AWXXKZQYMORDEE-IUCAKERBSA-N	1	3	171.288	0.017	40	0		ACABHO
CN(C)CCN[C@H]1CCC[C@@H]1[NH3+]	218872421	344417487	/nfs/dbraw/zinc/41/74/87/344417487.db2.gz	AWXXKZQYMORDEE-IUCAKERBSA-N	1	3	171.288	0.017	40	0		ACABHO
CC(C)[C@@H]1CN(C)CC[C@H]1[NH3+]	251351591	344852631	/nfs/dbraw/zinc/85/26/31/344852631.db2.gz	BOHPLKIHDKSUEO-DTWKUNHWSA-N	1	3	156.273	0.921	40	0		ACABHO
COc1cc(C[NH3+])cc(CN)c1OC	225722606	325629886	/nfs/dbraw/zinc/62/98/86/325629886.db2.gz	ARKJBMXBUXHTCU-UHFFFAOYSA-N	1	3	196.250	0.621	40	0		ACABHO
CNCC(C)C[NH2+]C	394171	342937121	/nfs/dbraw/zinc/93/71/21/342937121.db2.gz	GDJIVWPKHAWKIO-UHFFFAOYSA-N	1	3	116.208	0.061	40	0		ACABHO
CN(C)CCC(=O)CC[NH+](C)C	1671171	342956485	/nfs/dbraw/zinc/95/64/85/342956485.db2.gz	WGNJXSVSMHJOBB-UHFFFAOYSA-N	1	3	172.272	0.459	40	0		ACABHO
C[C@H](N)CC(C)(C)[NH3+]	1679569	342957619	/nfs/dbraw/zinc/95/76/19/342957619.db2.gz	PCXAQLMRLMZKRL-YFKPBYRVSA-N	1	3	116.208	0.461	40	0		ACABHO
CC(C)NCC(O)C[NH2+]C(C)C	1709078	342960993	/nfs/dbraw/zinc/96/09/93/342960993.db2.gz	KUKNLWUAKYIWDI-UHFFFAOYSA-N	1	3	174.288	0.343	40	0	in-vitro	ACABHO
CN(C)C[C@H]1CCC[N@H+](C)C1	1717647	342962121	/nfs/dbraw/zinc/96/21/21/342962121.db2.gz	GVJZPPQKBCDATF-SECBINFHSA-N	1	3	156.273	0.890	40	0		ACABHO
CN(C)C[C@H]1CCC[N@@H+](C)C1	1717647	342962122	/nfs/dbraw/zinc/96/21/22/342962122.db2.gz	GVJZPPQKBCDATF-SECBINFHSA-N	1	3	156.273	0.890	40	0		ACABHO
CC(C)[NH2+]CCSC1=NCCN1	3896993	342986122	/nfs/dbraw/zinc/98/61/22/342986122.db2.gz	HZSFXWXCYYPBNG-UHFFFAOYSA-N	1	3	187.312	0.677	40	0		ACABHO
CN(C)C[C@@H]1CCC[N@H+](C)C1	4962010	342996856	/nfs/dbraw/zinc/99/68/56/342996856.db2.gz	GVJZPPQKBCDATF-VIFPVBQESA-N	1	3	156.273	0.890	40	0		ACABHO
CN(C)C[C@@H]1CCC[N@@H+](C)C1	4962010	342996857	/nfs/dbraw/zinc/99/68/57/342996857.db2.gz	GVJZPPQKBCDATF-VIFPVBQESA-N	1	3	156.273	0.890	40	0		ACABHO
CN(C)CCOCCC[NH+](C)C	5957734	343010437	/nfs/dbraw/zinc/01/04/37/343010437.db2.gz	QEOGKTCJGDHZDW-UHFFFAOYSA-N	1	3	174.288	0.516	40	0		ACABHO
CN(C1CC[NH2+]CC1)C1CC1	17764872	343047487	/nfs/dbraw/zinc/04/74/87/343047487.db2.gz	KYQRGPANQWPCDK-UHFFFAOYSA-N	1	3	154.257	0.833	40	0	in-vitro	ACABHO
C[N@@H+](C1CCNCC1)C1CC1	17764872	343047488	/nfs/dbraw/zinc/04/74/88/343047488.db2.gz	KYQRGPANQWPCDK-UHFFFAOYSA-N	1	3	154.257	0.833	40	0	in-vitro	ACABHO
C[N@H+](C1CCNCC1)C1CC1	17764872	343047489	/nfs/dbraw/zinc/04/74/89/343047489.db2.gz	KYQRGPANQWPCDK-UHFFFAOYSA-N	1	3	154.257	0.833	40	0	in-vitro	ACABHO
N[C@@H]1CCC[C@@H]2[NH2+]CCC[C@H]21	16082683	343042940	/nfs/dbraw/zinc/04/29/40/343042940.db2.gz	FGENKZYTIJQYAF-YIZRAAEISA-N	1	3	154.257	0.866	40	0		ACABHO
CC1(C)[C@@H]2CC[C@@](N)(C2)[C@@H]1[NH3+]	19367617	343053376	/nfs/dbraw/zinc/05/33/76/343053376.db2.gz	QBNSDCDYOGZSDP-ZXFLCMHBSA-N	1	3	154.257	0.851	40	0		ACABHO
CCC[N@H+]1C[C@@H]2CNC[C@@H](C2)C1	19723319	343059063	/nfs/dbraw/zinc/05/90/63/343059063.db2.gz	VBFYEJDOFOJPRM-AOOOYVTPSA-N	1	3	168.284	0.938	40	0		ACABHO
CCC[N@@H+]1C[C@@H]2CNC[C@@H](C2)C1	19723319	343059064	/nfs/dbraw/zinc/05/90/64/343059064.db2.gz	VBFYEJDOFOJPRM-AOOOYVTPSA-N	1	3	168.284	0.938	40	0		ACABHO
CN(C)CCNc1cc[nH+]cc1N	19755453	343059911	/nfs/dbraw/zinc/05/99/11/343059911.db2.gz	OACVEDFYYBTENX-UHFFFAOYSA-N	1	3	180.255	0.637	40	0		ACABHO
CN1CCN(CCCCCC[NH3+])CC1	19794299	343060297	/nfs/dbraw/zinc/06/02/97/343060297.db2.gz	HRFYIPUFMIMABI-UHFFFAOYSA-N	1	3	199.342	0.753	40	0		ACABHO
CCCN1CCC[C@@H]1C[NH3+]	19843292	343061880	/nfs/dbraw/zinc/06/18/80/343061880.db2.gz	TZFATUOLQKYADA-MRVPVSSYSA-N	1	3	142.246	0.820	40	0		ACABHO
CC(C)[NH+]1CCC(NCCO)CC1	20305906	343071114	/nfs/dbraw/zinc/07/11/14/343071114.db2.gz	FZNXJSJBRBKLOE-UHFFFAOYSA-N	1	3	186.299	0.441	40	0		ACABHO
CCC[NH+]1CCC(NCCO)CC1	20305922	343071310	/nfs/dbraw/zinc/07/13/10/343071310.db2.gz	YLMLJMORDWSMSO-UHFFFAOYSA-N	1	3	186.299	0.443	40	0		ACABHO
CCCN1CCN(C[C@@H](C)[NH3+])CC1	22214317	343080584	/nfs/dbraw/zinc/08/05/84/343080584.db2.gz	GQVJVAGOCALQIN-SNVBAGLBSA-N	1	3	185.315	0.361	40	0		ACABHO
CCCN1CCN(C[C@H](C)[NH3+])CC1	22214320	343080708	/nfs/dbraw/zinc/08/07/08/343080708.db2.gz	GQVJVAGOCALQIN-JTQLQIEISA-N	1	3	185.315	0.361	40	0		ACABHO
CN1[C@@H]2CC[NH2+]C[C@H]1CC2	34200078	343113396	/nfs/dbraw/zinc/11/33/96/343113396.db2.gz	NRCDIJJTFDJACX-JGVFFNPUSA-N	1	3	140.230	0.443	40	0		ACABHO
CC[C@H](C)[C@@H](N)C[NH3+]	35676917	343136497	/nfs/dbraw/zinc/13/64/97/343136497.db2.gz	RZPLEXWIJYXQKX-WDSKDSINSA-N	1	3	116.208	0.319	40	0		ACABHO
CC[C@H](C)[C@H](N)C[NH3+]	35676915	343136748	/nfs/dbraw/zinc/13/67/48/343136748.db2.gz	RZPLEXWIJYXQKX-NTSWFWBYSA-N	1	3	116.208	0.319	40	0		ACABHO
C[C@H]1C[C@H](NCCO)[C@H](C)C[N@@H+]1C	36908510	343154354	/nfs/dbraw/zinc/15/43/54/343154354.db2.gz	BWJLFQKKMQMOMN-UTLUCORTSA-N	1	3	186.299	0.297	40	0		ACABHO
C[C@H]1C[C@H](NCCO)[C@H](C)C[N@H+]1C	36908510	343154355	/nfs/dbraw/zinc/15/43/55/343154355.db2.gz	BWJLFQKKMQMOMN-UTLUCORTSA-N	1	3	186.299	0.297	40	0		ACABHO
C[C@H]1C[C@@H](NCCO)[C@H](C)C[N@@H+]1C	36908512	343154389	/nfs/dbraw/zinc/15/43/89/343154389.db2.gz	BWJLFQKKMQMOMN-KXUCPTDWSA-N	1	3	186.299	0.297	40	0		ACABHO
C[C@H]1C[C@@H](NCCO)[C@H](C)C[N@H+]1C	36908512	343154390	/nfs/dbraw/zinc/15/43/90/343154390.db2.gz	BWJLFQKKMQMOMN-KXUCPTDWSA-N	1	3	186.299	0.297	40	0		ACABHO
CC1(C)C[NH2+]CC[C@H]1N	38391215	343188149	/nfs/dbraw/zinc/18/81/49/343188149.db2.gz	HDHZKCZZHXUICO-ZCFIWIBFSA-N	1	3	128.219	0.333	40	0		ACABHO
CC1(C)CNCC[C@H]1[NH3+]	38391215	343188152	/nfs/dbraw/zinc/18/81/52/343188152.db2.gz	HDHZKCZZHXUICO-ZCFIWIBFSA-N	1	3	128.219	0.333	40	0		ACABHO
CCC(CC)[C@H](N)C[NH3+]	38644115	343189736	/nfs/dbraw/zinc/18/97/36/343189736.db2.gz	MFXNMXAUQXIAHJ-SSDOTTSWSA-N	1	3	130.235	0.709	40	0		ACABHO
CCC(CC)[C@@H](N)C[NH3+]	38644119	343189865	/nfs/dbraw/zinc/18/98/65/343189865.db2.gz	MFXNMXAUQXIAHJ-ZETCQYMHSA-N	1	3	130.235	0.709	40	0		ACABHO
CN(C)C12CC[NH+](CC1)CC2	38886835	343191927	/nfs/dbraw/zinc/19/19/27/343191927.db2.gz	GTAYPLPQPVBSCV-UHFFFAOYSA-N	1	3	154.257	0.786	40	0		ACABHO
CC(C)[C@@H]1CN(C)CC[C@@H]1[NH3+]	39080894	343196762	/nfs/dbraw/zinc/19/67/62/343196762.db2.gz	BOHPLKIHDKSUEO-IUCAKERBSA-N	1	3	156.273	0.921	40	0		ACABHO
CC(C)[C@H]1CN(C)CC[C@@H]1[NH3+]	39080896	343196787	/nfs/dbraw/zinc/19/67/87/343196787.db2.gz	BOHPLKIHDKSUEO-BDAKNGLRSA-N	1	3	156.273	0.921	40	0		ACABHO
CN(C)CCn1cc[nH+]c1N	39311326	343210447	/nfs/dbraw/zinc/21/04/47/343210447.db2.gz	QFILYQHRFVFONG-UHFFFAOYSA-N	1	3	154.217	0.027	40	0		ACABHO
CCCCC(CN)C[NH3+]	39386037	343211532	/nfs/dbraw/zinc/21/15/32/343211532.db2.gz	BPCDZYHKSMRSLB-UHFFFAOYSA-N	1	3	130.235	0.710	40	0		ACABHO
C[C@@]1(N)CCC[C@@H]1[NH3+]	39406865	343211879	/nfs/dbraw/zinc/21/18/79/343211879.db2.gz	LZCZJOQIFNWYCU-NTSWFWBYSA-N	1	3	114.192	0.215	40	0		ACABHO
C[C@@]1(N)CCC[C@H]1[NH3+]	39406867	343211989	/nfs/dbraw/zinc/21/19/89/343211989.db2.gz	LZCZJOQIFNWYCU-PHDIDXHHSA-N	1	3	114.192	0.215	40	0		ACABHO
C[C@]1(N)CCC[C@@H]1[NH3+]	39406864	343212005	/nfs/dbraw/zinc/21/20/05/343212005.db2.gz	LZCZJOQIFNWYCU-WDSKDSINSA-N	1	3	114.192	0.215	40	0		ACABHO
CC[C@H]([NH3+])CNC1CC1	40408418	343217892	/nfs/dbraw/zinc/21/78/92/343217892.db2.gz	OLEMOBZEZNTZLB-LURJTMIESA-N	1	3	128.219	0.476	40	0		ACABHO
CNCC1([NH3+])CCCCC1	40409136	343217771	/nfs/dbraw/zinc/21/77/71/343217771.db2.gz	FIWUYHSUFYCUNV-UHFFFAOYSA-N	1	3	142.246	0.867	40	0		ACABHO
C[NH2+]C1C[C@@H]2CC[C@H](C1)N2C	40543071	343220127	/nfs/dbraw/zinc/22/01/27/343220127.db2.gz	WOPJGCHLBFCBLZ-CBLAIPOGSA-N	1	3	154.257	0.831	40	0	in-vitro	ACABHO
C[C@H]1CC[C@@H](N)C[N@@H+]1C	40740161	343222641	/nfs/dbraw/zinc/22/26/41/343222641.db2.gz	LTXJSFOJLSNNLC-NKWVEPMBSA-N	1	3	128.219	0.428	40	0		ACABHO
C[C@H]1CC[C@@H](N)C[N@H+]1C	40740161	343222642	/nfs/dbraw/zinc/22/26/42/343222642.db2.gz	LTXJSFOJLSNNLC-NKWVEPMBSA-N	1	3	128.219	0.428	40	0		ACABHO
C[C@H]1CC[C@H](N)C[N@@H+]1C	40740157	343222841	/nfs/dbraw/zinc/22/28/41/343222841.db2.gz	LTXJSFOJLSNNLC-BQBZGAKWSA-N	1	3	128.219	0.428	40	0		ACABHO
C[C@H]1CC[C@H](N)C[N@H+]1C	40740157	343222843	/nfs/dbraw/zinc/22/28/43/343222843.db2.gz	LTXJSFOJLSNNLC-BQBZGAKWSA-N	1	3	128.219	0.428	40	0		ACABHO
CCC[N@H+]1C[C@@H]2C[C@H](C1)C2N	47845157	343273123	/nfs/dbraw/zinc/27/31/23/343273123.db2.gz	ZQMOVDOMWQBNPG-JVHMLUBASA-N	1	3	154.257	0.675	40	0		ACABHO
CCCN1C[C@@H]2C[C@H](C1)C2[NH3+]	47845157	343273121	/nfs/dbraw/zinc/27/31/21/343273121.db2.gz	ZQMOVDOMWQBNPG-JVHMLUBASA-N	1	3	154.257	0.675	40	0		ACABHO
CCC[N@@H+]1C[C@@H]2C[C@H](C1)C2N	47845157	343273122	/nfs/dbraw/zinc/27/31/22/343273122.db2.gz	ZQMOVDOMWQBNPG-JVHMLUBASA-N	1	3	154.257	0.675	40	0		ACABHO
CN(C[C@H]1CC[NH2+]C1)C1CC1	51889427	343295594	/nfs/dbraw/zinc/29/55/94/343295594.db2.gz	PZXVAUMLWPWDGI-QMMMGPOBSA-N	1	3	154.257	0.690	40	0		ACABHO
CC(C)N(C)C[C@@H]1CC[NH2+]C1	51889381	343295612	/nfs/dbraw/zinc/29/56/12/343295612.db2.gz	ZVIZQLMNGBYKLI-SECBINFHSA-N	1	3	156.273	0.936	40	0		ACABHO
CN(C[C@@H]1CC[NH2+]C1)C1CC1	51889425	343295753	/nfs/dbraw/zinc/29/57/53/343295753.db2.gz	PZXVAUMLWPWDGI-MRVPVSSYSA-N	1	3	154.257	0.690	40	0		ACABHO
CC(C)N(C)C[C@H]1CC[NH2+]C1	51889383	343295792	/nfs/dbraw/zinc/29/57/92/343295792.db2.gz	ZVIZQLMNGBYKLI-VIFPVBQESA-N	1	3	156.273	0.936	40	0		ACABHO
CC[C@H]([NH3+])CNC1CCC1	52212372	343302164	/nfs/dbraw/zinc/30/21/64/343302164.db2.gz	BPDSJDNWXLCNCO-ZETCQYMHSA-N	1	3	142.246	0.866	40	0		ACABHO
CC[C@@H]([NH3+])CNC1CCC1	52212375	343302426	/nfs/dbraw/zinc/30/24/26/343302426.db2.gz	BPDSJDNWXLCNCO-SSDOTTSWSA-N	1	3	142.246	0.866	40	0		ACABHO
CC[N@H+]1C[C@@H]2CNC[C@@H](C2)C1	62709944	343377755	/nfs/dbraw/zinc/37/77/55/343377755.db2.gz	DXHKWPYRKNCYPI-DTORHVGOSA-N	1	3	154.257	0.548	40	0		ACABHO
CCN1C[C@@H]2C[NH2+]C[C@@H](C2)C1	62709944	343377753	/nfs/dbraw/zinc/37/77/53/343377753.db2.gz	DXHKWPYRKNCYPI-DTORHVGOSA-N	1	3	154.257	0.548	40	0		ACABHO
CC[N@@H+]1C[C@@H]2CNC[C@@H](C2)C1	62709944	343377757	/nfs/dbraw/zinc/37/77/57/343377757.db2.gz	DXHKWPYRKNCYPI-DTORHVGOSA-N	1	3	154.257	0.548	40	0		ACABHO
C[N@H+]1C[C@@H]2CNC[C@@H](C2)C1	62709940	343377827	/nfs/dbraw/zinc/37/78/27/343377827.db2.gz	CSRBWSGDNSONNP-OCAPTIKFSA-N	1	3	140.230	0.158	40	0		ACABHO
C[N@@H+]1C[C@@H]2CNC[C@@H](C2)C1	62709940	343377828	/nfs/dbraw/zinc/37/78/28/343377828.db2.gz	CSRBWSGDNSONNP-OCAPTIKFSA-N	1	3	140.230	0.158	40	0		ACABHO
CN1C[C@@H]2C[NH2+]C[C@@H](C2)C1	62709940	343377829	/nfs/dbraw/zinc/37/78/29/343377829.db2.gz	CSRBWSGDNSONNP-OCAPTIKFSA-N	1	3	140.230	0.158	40	0		ACABHO
C[C@@]1(CN)CCC[NH2+]C1	62862292	343383680	/nfs/dbraw/zinc/38/36/80/343383680.db2.gz	IUYVVNRCBWSOPL-ZETCQYMHSA-N	1	3	128.219	0.335	40	0		ACABHO
C[C@@]1(C[NH3+])CCCNC1	62862292	343383682	/nfs/dbraw/zinc/38/36/82/343383682.db2.gz	IUYVVNRCBWSOPL-ZETCQYMHSA-N	1	3	128.219	0.335	40	0		ACABHO
CN1CCC(C[N@H+](C)CCO)CC1	63121308	343402878	/nfs/dbraw/zinc/40/28/78/343402878.db2.gz	HZLHXIRYKWXQHE-UHFFFAOYSA-N	1	3	186.299	0.252	40	0		ACABHO
CN1CCC(C[N@@H+](C)CCO)CC1	63121308	343402880	/nfs/dbraw/zinc/40/28/80/343402880.db2.gz	HZLHXIRYKWXQHE-UHFFFAOYSA-N	1	3	186.299	0.252	40	0		ACABHO
N[C@H]1CCC[N@@H+](C2CCC2)C1	68954777	343417160	/nfs/dbraw/zinc/41/71/60/343417160.db2.gz	OGSPMLPOTYMZBP-QMMMGPOBSA-N	1	3	154.257	0.962	40	0		ACABHO
N[C@H]1CCC[N@H+](C2CCC2)C1	68954777	343417161	/nfs/dbraw/zinc/41/71/61/343417161.db2.gz	OGSPMLPOTYMZBP-QMMMGPOBSA-N	1	3	154.257	0.962	40	0		ACABHO
N[C@@H]1CCC[N@@H+](C2CCC2)C1	68954779	343417176	/nfs/dbraw/zinc/41/71/76/343417176.db2.gz	OGSPMLPOTYMZBP-MRVPVSSYSA-N	1	3	154.257	0.962	40	0		ACABHO
N[C@@H]1CCC[N@H+](C2CCC2)C1	68954779	343417179	/nfs/dbraw/zinc/41/71/79/343417179.db2.gz	OGSPMLPOTYMZBP-MRVPVSSYSA-N	1	3	154.257	0.962	40	0		ACABHO
CC(C)[C@H]([C@H](C[NH3+])CO)N(C)C	72210612	343563357	/nfs/dbraw/zinc/56/33/57/343563357.db2.gz	MITVHFUHLODTFG-RKDXNWHRSA-N	1	3	174.288	0.140	40	0		ACABHO
CC[C@@](C)([C@@H](C[NH3+])CO)N(C)C	72210350	343563325	/nfs/dbraw/zinc/56/33/25/343563325.db2.gz	ZJVMQTUZRPMWPL-IUCAKERBSA-N	1	3	174.288	0.284	40	0		ACABHO
CC(C)[C@H]([C@@H](C[NH3+])CO)N(C)C	72210610	343563335	/nfs/dbraw/zinc/56/33/35/343563335.db2.gz	MITVHFUHLODTFG-DTWKUNHWSA-N	1	3	174.288	0.140	40	0		ACABHO
CN(C)C1([C@@H](C[NH3+])CO)CCCC1	72210384	343563505	/nfs/dbraw/zinc/56/35/05/343563505.db2.gz	GCLFZCXQOKVMLX-VIFPVBQESA-N	1	3	186.299	0.428	40	0		ACABHO
CC(C)[C@@H]([C@@H](C[NH3+])CO)N(C)C	72210609	343563528	/nfs/dbraw/zinc/56/35/28/343563528.db2.gz	MITVHFUHLODTFG-IUCAKERBSA-N	1	3	174.288	0.140	40	0		ACABHO
CC[C@](C)([C@@H](C[NH3+])CO)N(C)C	72210351	343563700	/nfs/dbraw/zinc/56/37/00/343563700.db2.gz	ZJVMQTUZRPMWPL-DTWKUNHWSA-N	1	3	174.288	0.284	40	0		ACABHO
CC[C@@](C)([C@H](C[NH3+])CO)N(C)C	72210352	343563773	/nfs/dbraw/zinc/56/37/73/343563773.db2.gz	ZJVMQTUZRPMWPL-BDAKNGLRSA-N	1	3	174.288	0.284	40	0		ACABHO
CC(C)[C@@H]([C@H](C[NH3+])CO)N(C)C	72210611	343563789	/nfs/dbraw/zinc/56/37/89/343563789.db2.gz	MITVHFUHLODTFG-BDAKNGLRSA-N	1	3	174.288	0.140	40	0		ACABHO
CN(C)C1([C@H](C[NH3+])CO)CCCC1	72210385	343563798	/nfs/dbraw/zinc/56/37/98/343563798.db2.gz	GCLFZCXQOKVMLX-SECBINFHSA-N	1	3	186.299	0.428	40	0		ACABHO
CC[C@](C)([C@H](C[NH3+])CO)N(C)C	72210353	343563821	/nfs/dbraw/zinc/56/38/21/343563821.db2.gz	ZJVMQTUZRPMWPL-RKDXNWHRSA-N	1	3	174.288	0.284	40	0		ACABHO
C[N@@H+]1[C@H]2CC[C@@H]1CC1(CNCCO1)C2	76636979	343580118	/nfs/dbraw/zinc/58/01/18/343580118.db2.gz	KJMZPZPZEAQKNB-ZACCUICWSA-N	1	3	196.294	0.602	40	0		ACABHO
C[N@H+]1[C@H]2CC[C@@H]1CC1(CNCCO1)C2	76636979	343580120	/nfs/dbraw/zinc/58/01/20/343580120.db2.gz	KJMZPZPZEAQKNB-ZACCUICWSA-N	1	3	196.294	0.602	40	0		ACABHO
CN1CCC[C@H](N(CC[NH3+])C2CC2)C1	79406353	343587594	/nfs/dbraw/zinc/58/75/94/343587594.db2.gz	CBJAIDZZILBYMO-NSHDSACASA-N	1	3	197.326	0.504	40	0		ACABHO
CC(C)N(CC[NH3+])[C@H]1CCN(C)C1	79406251	343587607	/nfs/dbraw/zinc/58/76/07/343587607.db2.gz	YQORNFZDRJFBSM-JTQLQIEISA-N	1	3	185.315	0.360	40	0		ACABHO
CC(C)[N@H+](CCN)C1CCN(C)CC1	79406283	343587611	/nfs/dbraw/zinc/58/76/11/343587611.db2.gz	TYNZZJRPDCNELJ-UHFFFAOYSA-N	1	3	199.342	0.750	40	0		ACABHO
CC(C)[N@@H+](CCN)C1CCN(C)CC1	79406283	343587612	/nfs/dbraw/zinc/58/76/12/343587612.db2.gz	TYNZZJRPDCNELJ-UHFFFAOYSA-N	1	3	199.342	0.750	40	0		ACABHO
CC(C)N(CC[NH3+])[C@@H]1CCCN(C)C1	79406269	343587629	/nfs/dbraw/zinc/58/76/29/343587629.db2.gz	JKMKCLSCJWBOFD-LLVKDONJSA-N	1	3	199.342	0.750	40	0		ACABHO
CC(C)N(CC[NH3+])[C@H]1CCCN(C)C1	79406278	343587641	/nfs/dbraw/zinc/58/76/41/343587641.db2.gz	JKMKCLSCJWBOFD-NSHDSACASA-N	1	3	199.342	0.750	40	0		ACABHO
CN1CC[C@H](N(CC[NH3+])C2CC2)C1	79406327	343587734	/nfs/dbraw/zinc/58/77/34/343587734.db2.gz	NZVDEINLXDVJJE-JTQLQIEISA-N	1	3	183.299	0.114	40	0		ACABHO
CC(C)[N@H+](CCN)C[C@H]1CCN(C)C1	79406266	343587783	/nfs/dbraw/zinc/58/77/83/343587783.db2.gz	NZMVZILCHICEJI-NSHDSACASA-N	1	3	199.342	0.607	40	0		ACABHO
CC(C)[N@@H+](CCN)C[C@H]1CCN(C)C1	79406266	343587785	/nfs/dbraw/zinc/58/77/85/343587785.db2.gz	NZMVZILCHICEJI-NSHDSACASA-N	1	3	199.342	0.607	40	0		ACABHO
CC(C)[N@H+](CCN)C[C@@H]1CCN(C)C1	79406262	343587895	/nfs/dbraw/zinc/58/78/95/343587895.db2.gz	NZMVZILCHICEJI-LLVKDONJSA-N	1	3	199.342	0.607	40	0		ACABHO
CC(C)[N@@H+](CCN)C[C@@H]1CCN(C)C1	79406262	343587898	/nfs/dbraw/zinc/58/78/98/343587898.db2.gz	NZMVZILCHICEJI-LLVKDONJSA-N	1	3	199.342	0.607	40	0		ACABHO
C[N@@H+]1CC[C@H](CN(CCO)C2CC2)C1	79406098	343587919	/nfs/dbraw/zinc/58/79/19/343587919.db2.gz	HQMZCWZUCKOTLC-JTQLQIEISA-N	1	3	198.310	0.395	40	0		ACABHO
C[N@H+]1CC[C@H](CN(CCO)C2CC2)C1	79406098	343587921	/nfs/dbraw/zinc/58/79/21/343587921.db2.gz	HQMZCWZUCKOTLC-JTQLQIEISA-N	1	3	198.310	0.395	40	0		ACABHO
CC(C)N(CC[NH3+])[C@@H]1CCN(C)C1	79406249	343587961	/nfs/dbraw/zinc/58/79/61/343587961.db2.gz	YQORNFZDRJFBSM-SNVBAGLBSA-N	1	3	185.315	0.360	40	0		ACABHO
C[N@@H+]1CC[C@@H](CN(CCO)C2CC2)C1	79406101	343588082	/nfs/dbraw/zinc/58/80/82/343588082.db2.gz	HQMZCWZUCKOTLC-SNVBAGLBSA-N	1	3	198.310	0.395	40	0		ACABHO
C[N@H+]1CC[C@@H](CN(CCO)C2CC2)C1	79406101	343588084	/nfs/dbraw/zinc/58/80/84/343588084.db2.gz	HQMZCWZUCKOTLC-SNVBAGLBSA-N	1	3	198.310	0.395	40	0		ACABHO
CN(C)C[C@@H]1CCC[N@H+](CCO)C1	79418455	343588488	/nfs/dbraw/zinc/58/84/88/343588488.db2.gz	OPUYKWNLRKXXEF-JTQLQIEISA-N	1	3	186.299	0.252	40	0		ACABHO
CN(C)C[C@@H]1CCC[N@@H+](CCO)C1	79418455	343588490	/nfs/dbraw/zinc/58/84/90/343588490.db2.gz	OPUYKWNLRKXXEF-JTQLQIEISA-N	1	3	186.299	0.252	40	0		ACABHO
CN(C)C[C@H]1CCC[N@@H+](CCO)C1	79418459	343588633	/nfs/dbraw/zinc/58/86/33/343588633.db2.gz	OPUYKWNLRKXXEF-SNVBAGLBSA-N	1	3	186.299	0.252	40	0		ACABHO
CC(C)[C@H]([NH3+])CCN(C)C	80548450	343591787	/nfs/dbraw/zinc/59/17/87/343591787.db2.gz	DHKCTLKHZKQBEY-MRVPVSSYSA-N	1	3	144.262	0.921	40	0		ACABHO
CC(C)[C@@H]([NH3+])CCN(C)C	80548453	343591908	/nfs/dbraw/zinc/59/19/08/343591908.db2.gz	DHKCTLKHZKQBEY-QMMMGPOBSA-N	1	3	144.262	0.921	40	0		ACABHO
CN1CCc2ncc(C[NH3+])cc2C1	84308897	343633538	/nfs/dbraw/zinc/63/35/38/343633538.db2.gz	XTOGFJKCUZAXJX-UHFFFAOYSA-N	1	3	177.251	0.528	40	0		ACABHO
CC1CC(CN)(C[NH3+])C1	85393887	343643191	/nfs/dbraw/zinc/64/31/91/343643191.db2.gz	HJNMXLCTZOMAFF-UHFFFAOYSA-N	1	3	128.219	0.320	40	0		ACABHO
C[C@@H]1[NH2+]C[C@@H]2CNC[C@H]1C2	95093789	343680594	/nfs/dbraw/zinc/68/05/94/343680594.db2.gz	ZDROCEAHXDPUQC-BIIVOSGPSA-N	1	3	140.230	0.204	40	0		ACABHO
C[C@@H]1NC[C@@H]2C[NH2+]C[C@H]1C2	95093789	343680597	/nfs/dbraw/zinc/68/05/97/343680597.db2.gz	ZDROCEAHXDPUQC-BIIVOSGPSA-N	1	3	140.230	0.204	40	0		ACABHO
C[C@H]1[C@H]2C[NH2+]C[C@H](C2)CN1C	95093780	343680615	/nfs/dbraw/zinc/68/06/15/343680615.db2.gz	ZOZTXSUKLSCEGM-XHNCKOQMSA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@H]1[C@H]2CNC[C@H](C2)C[N@@H+]1C	95093780	343680617	/nfs/dbraw/zinc/68/06/17/343680617.db2.gz	ZOZTXSUKLSCEGM-XHNCKOQMSA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@H]1[C@H]2CNC[C@H](C2)C[N@H+]1C	95093780	343680619	/nfs/dbraw/zinc/68/06/19/343680619.db2.gz	ZOZTXSUKLSCEGM-XHNCKOQMSA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@H]1[NH2+]C[C@@H]2CNC[C@H]1C2	95093788	343680782	/nfs/dbraw/zinc/68/07/82/343680782.db2.gz	ZDROCEAHXDPUQC-GJMOJQLCSA-N	1	3	140.230	0.204	40	0		ACABHO
C[C@H]1NC[C@@H]2C[NH2+]C[C@H]1C2	95093788	343680785	/nfs/dbraw/zinc/68/07/85/343680785.db2.gz	ZDROCEAHXDPUQC-GJMOJQLCSA-N	1	3	140.230	0.204	40	0		ACABHO
C[N@@H+]1CCC[C@@H](n2cc(CN)nn2)C1	95096498	343681638	/nfs/dbraw/zinc/68/16/38/343681638.db2.gz	OKSNSXDUJCSEMZ-SECBINFHSA-N	1	3	195.270	0.004	40	0		ACABHO
C[N@H+]1CCC[C@@H](n2cc(CN)nn2)C1	95096498	343681640	/nfs/dbraw/zinc/68/16/40/343681640.db2.gz	OKSNSXDUJCSEMZ-SECBINFHSA-N	1	3	195.270	0.004	40	0		ACABHO
CN1CCC[C@H](OC2CC[NH2+]CC2)C1	95097315	343681906	/nfs/dbraw/zinc/68/19/06/343681906.db2.gz	ZVGFNLJZYIDKRL-NSHDSACASA-N	1	3	198.310	0.849	40	0		ACABHO
CN1CCC[C@H](O[C@@H]2CC[NH2+]C2)C1	95097311	343681924	/nfs/dbraw/zinc/68/19/24/343681924.db2.gz	XIVNNKOFRKWACO-ZJUUUORDSA-N	1	3	184.283	0.459	40	0		ACABHO
C[NH+](C)C[C@@H]1[C@H](N)C1(C)C	96509624	343697245	/nfs/dbraw/zinc/69/72/45/343697245.db2.gz	VJZIVPJSGVTXSZ-RQJHMYQMSA-N	1	3	142.246	0.531	40	0		ACABHO
CN(C)C[C@@H]1[C@H]([NH3+])C1(C)C	96509624	343697247	/nfs/dbraw/zinc/69/72/47/343697247.db2.gz	VJZIVPJSGVTXSZ-RQJHMYQMSA-N	1	3	142.246	0.531	40	0		ACABHO
C[NH+](C)C[C@H]1[C@@H](N)C1(C)C	96509627	343697325	/nfs/dbraw/zinc/69/73/25/343697325.db2.gz	VJZIVPJSGVTXSZ-NKWVEPMBSA-N	1	3	142.246	0.531	40	0		ACABHO
CN(C)C[C@H]1[C@@H]([NH3+])C1(C)C	96509627	343697328	/nfs/dbraw/zinc/69/73/28/343697328.db2.gz	VJZIVPJSGVTXSZ-NKWVEPMBSA-N	1	3	142.246	0.531	40	0		ACABHO
C[NH+](C)C[C@@H]1[C@@H](N)C1(C)C	96509626	343697388	/nfs/dbraw/zinc/69/73/88/343697388.db2.gz	VJZIVPJSGVTXSZ-RNFRBKRXSA-N	1	3	142.246	0.531	40	0		ACABHO
CN(C)C[C@@H]1[C@@H]([NH3+])C1(C)C	96509626	343697389	/nfs/dbraw/zinc/69/73/89/343697389.db2.gz	VJZIVPJSGVTXSZ-RNFRBKRXSA-N	1	3	142.246	0.531	40	0		ACABHO
C[NH+](C)C[C@H]1[C@H](N)C1(C)C	96509625	343697415	/nfs/dbraw/zinc/69/74/15/343697415.db2.gz	VJZIVPJSGVTXSZ-BQBZGAKWSA-N	1	3	142.246	0.531	40	0		ACABHO
CN(C)C[C@H]1[C@H]([NH3+])C1(C)C	96509625	343697416	/nfs/dbraw/zinc/69/74/16/343697416.db2.gz	VJZIVPJSGVTXSZ-BQBZGAKWSA-N	1	3	142.246	0.531	40	0		ACABHO
CCCCN1CCN(CC[NH2+]C)CC1	96523958	343698485	/nfs/dbraw/zinc/69/84/85/343698485.db2.gz	ZNGYJXGOJHJRGI-UHFFFAOYSA-N	1	3	199.342	0.624	40	0		ACABHO
CCCCN1CCN(C[C@@H](C)[NH3+])CC1	96523930	343698553	/nfs/dbraw/zinc/69/85/53/343698553.db2.gz	GXONJZCVADESOI-LLVKDONJSA-N	1	3	199.342	0.751	40	0		ACABHO
CCCN1CCOC2(CC[NH2+]CC2)C1	96531550	343699460	/nfs/dbraw/zinc/69/94/60/343699460.db2.gz	QGTAJVLZVQZWAB-UHFFFAOYSA-N	1	3	198.310	0.851	40	0		ACABHO
CC(C)N1CCOC2(CC[NH2+]CC2)C1	96531581	343699495	/nfs/dbraw/zinc/69/94/95/343699495.db2.gz	ZFXQLMTUVSCNFB-UHFFFAOYSA-N	1	3	198.310	0.849	40	0		ACABHO
CN1CCC[C@@H](O[C@H]2CC[NH2+]C2)C1	109689252	343753190	/nfs/dbraw/zinc/75/31/90/343753190.db2.gz	XIVNNKOFRKWACO-VHSXEESVSA-N	1	3	184.283	0.459	40	0		ACABHO
C[C@H]1[C@@H]2C[NH2+]C[C@@H](C2)CN1C	109325043	343753262	/nfs/dbraw/zinc/75/32/62/343753262.db2.gz	ZOZTXSUKLSCEGM-YIZRAAEISA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@H]1[C@@H]2CNC[C@@H](C2)C[N@@H+]1C	109325043	343753264	/nfs/dbraw/zinc/75/32/64/343753264.db2.gz	ZOZTXSUKLSCEGM-YIZRAAEISA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@H]1[C@@H]2CNC[C@@H](C2)C[N@H+]1C	109325043	343753265	/nfs/dbraw/zinc/75/32/65/343753265.db2.gz	ZOZTXSUKLSCEGM-YIZRAAEISA-N	1	3	154.257	0.546	40	0		ACABHO
CN1CCC[C@H](O[C@H]2CC[NH2+]C2)C1	109689247	343753387	/nfs/dbraw/zinc/75/33/87/343753387.db2.gz	XIVNNKOFRKWACO-UWVGGRQHSA-N	1	3	184.283	0.459	40	0		ACABHO
C1CCC2(CCNCC2)[NH2+]C1	117127998	343772006	/nfs/dbraw/zinc/77/20/06/343772006.db2.gz	XLTAYZVSYHTRHI-UHFFFAOYSA-N	1	3	154.257	0.882	40	0		ACABHO
CC(CN)(C[NH3+])c1ccccc1	165782512	344269359	/nfs/dbraw/zinc/26/93/59/344269359.db2.gz	YFNDSJUHASFIQG-UHFFFAOYSA-N	1	3	164.252	0.862	40	0		ACABHO
C[C@H]1[NH2+]C[C@H]2CNC[C@@H]1C2	216534399	344398146	/nfs/dbraw/zinc/39/81/46/344398146.db2.gz	ZDROCEAHXDPUQC-PRJMDXOYSA-N	1	3	140.230	0.204	40	0		ACABHO
C[C@H]1NC[C@H]2C[NH2+]C[C@@H]1C2	216534399	344398147	/nfs/dbraw/zinc/39/81/47/344398147.db2.gz	ZDROCEAHXDPUQC-PRJMDXOYSA-N	1	3	140.230	0.204	40	0		ACABHO
CC[C@@H](O)CNC[C@H]1CCC[NH2+]C1	216615834	344398398	/nfs/dbraw/zinc/39/83/98/344398398.db2.gz	ULJHHQKEXXEQEX-VHSXEESVSA-N	1	3	186.299	0.347	40	0		ACABHO
CC[C@@H](O)C[NH2+]C[C@H]1CCCNC1	216615834	344398399	/nfs/dbraw/zinc/39/83/99/344398399.db2.gz	ULJHHQKEXXEQEX-VHSXEESVSA-N	1	3	186.299	0.347	40	0		ACABHO
CC[C@H](O)C[NH2+]C[C@@H]1CCCNC1	216615794	344398412	/nfs/dbraw/zinc/39/84/12/344398412.db2.gz	ULJHHQKEXXEQEX-ZJUUUORDSA-N	1	3	186.299	0.347	40	0		ACABHO
CC[C@H](O)CNC[C@H]1CCC[NH2+]C1	216615882	344398460	/nfs/dbraw/zinc/39/84/60/344398460.db2.gz	ULJHHQKEXXEQEX-UWVGGRQHSA-N	1	3	186.299	0.347	40	0		ACABHO
CC[C@H](O)C[NH2+]C[C@H]1CCCNC1	216615882	344398463	/nfs/dbraw/zinc/39/84/63/344398463.db2.gz	ULJHHQKEXXEQEX-UWVGGRQHSA-N	1	3	186.299	0.347	40	0		ACABHO
CC[C@@H](O)CNC[C@@H]1CCC[NH2+]C1	216615754	344398654	/nfs/dbraw/zinc/39/86/54/344398654.db2.gz	ULJHHQKEXXEQEX-NXEZZACHSA-N	1	3	186.299	0.347	40	0		ACABHO
CC[C@@H](O)C[NH2+]C[C@@H]1CCCNC1	216615754	344398656	/nfs/dbraw/zinc/39/86/56/344398656.db2.gz	ULJHHQKEXXEQEX-NXEZZACHSA-N	1	3	186.299	0.347	40	0		ACABHO
C[NH+](C)CCNc1ccncc1CN	217525469	344402667	/nfs/dbraw/zinc/40/26/67/344402667.db2.gz	UJOVECUXMBYGSS-UHFFFAOYSA-N	1	3	194.282	0.514	40	0		ACABHO
CN(C)CC[NH2+][C@H]1CCC[C@H]1N	218872537	344417243	/nfs/dbraw/zinc/41/72/43/344417243.db2.gz	AWXXKZQYMORDEE-BDAKNGLRSA-N	1	3	171.288	0.017	40	0		ACABHO
CN(C)CCN[C@H]1CCC[C@H]1[NH3+]	218872537	344417246	/nfs/dbraw/zinc/41/72/46/344417246.db2.gz	AWXXKZQYMORDEE-BDAKNGLRSA-N	1	3	171.288	0.017	40	0		ACABHO
CN(C)CC[NH2+][C@H]1CCCC[C@@H]1N	218855587	344417258	/nfs/dbraw/zinc/41/72/58/344417258.db2.gz	MFIPDOLJJXKMDS-UWVGGRQHSA-N	1	3	185.315	0.408	40	0		ACABHO
CN(C)CCN[C@H]1CCCC[C@@H]1[NH3+]	218855587	344417261	/nfs/dbraw/zinc/41/72/61/344417261.db2.gz	MFIPDOLJJXKMDS-UWVGGRQHSA-N	1	3	185.315	0.408	40	0		ACABHO
CN(C)CC[NH2+][C@@H]1CCC[C@@H]1N	218872357	344417457	/nfs/dbraw/zinc/41/74/57/344417457.db2.gz	AWXXKZQYMORDEE-DTWKUNHWSA-N	1	3	171.288	0.017	40	0		ACABHO
CN(C)CCN[C@@H]1CCC[C@@H]1[NH3+]	218872357	344417458	/nfs/dbraw/zinc/41/74/58/344417458.db2.gz	AWXXKZQYMORDEE-DTWKUNHWSA-N	1	3	171.288	0.017	40	0		ACABHO
CN(C)CC[NH2+][C@@H]1CCCC[C@H]1N	218855660	344417519	/nfs/dbraw/zinc/41/75/19/344417519.db2.gz	MFIPDOLJJXKMDS-NXEZZACHSA-N	1	3	185.315	0.408	40	0		ACABHO
CN(C)CCN[C@@H]1CCCC[C@H]1[NH3+]	218855660	344417520	/nfs/dbraw/zinc/41/75/20/344417520.db2.gz	MFIPDOLJJXKMDS-NXEZZACHSA-N	1	3	185.315	0.408	40	0		ACABHO
CN(C)CC[NH2+][C@@H]1CCCC[C@@H]1N	218855506	344417543	/nfs/dbraw/zinc/41/75/43/344417543.db2.gz	MFIPDOLJJXKMDS-VHSXEESVSA-N	1	3	185.315	0.408	40	0		ACABHO
CN(C)CCN[C@@H]1CCCC[C@@H]1[NH3+]	218855506	344417544	/nfs/dbraw/zinc/41/75/44/344417544.db2.gz	MFIPDOLJJXKMDS-VHSXEESVSA-N	1	3	185.315	0.408	40	0		ACABHO
CC[C@@H]1C[NH2+][C@H](CCN)C1	225751604	344485660	/nfs/dbraw/zinc/48/56/60/344485660.db2.gz	XSNSDFMWDHFAQK-JGVFFNPUSA-N	1	3	142.246	0.723	40	0		ACABHO
CC1(C)C[C@](C)([NH3+])C[C@H]1N	225753142	344485698	/nfs/dbraw/zinc/48/56/98/344485698.db2.gz	TWEUKQNOQDWCMM-HTRCEHHLSA-N	1	3	142.246	0.851	40	0		ACABHO
CC1(C)C[C@@](C)([NH3+])C[C@@H]1N	225753077	344485758	/nfs/dbraw/zinc/48/57/58/344485758.db2.gz	TWEUKQNOQDWCMM-XPUUQOCRSA-N	1	3	142.246	0.851	40	0		ACABHO
NCC[C@H]1C[C@H]2CCC[C@@H]2[NH2+]1	225751813	344485770	/nfs/dbraw/zinc/48/57/70/344485770.db2.gz	MLVCHJBYNYVFCR-VGMNWLOBSA-N	1	3	154.257	0.866	40	0		ACABHO
CC1(C)C[C@@](C)([NH3+])C[C@H]1N	225753117	344485784	/nfs/dbraw/zinc/48/57/84/344485784.db2.gz	TWEUKQNOQDWCMM-SVRRBLITSA-N	1	3	142.246	0.851	40	0		ACABHO
NCC[C@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	225751781	344485800	/nfs/dbraw/zinc/48/58/00/344485800.db2.gz	MLVCHJBYNYVFCR-CIUDSAMLSA-N	1	3	154.257	0.866	40	0		ACABHO
CC1(C)[C@@H](N)C[C@@H]1[NH3+]	225753999	344485861	/nfs/dbraw/zinc/48/58/61/344485861.db2.gz	NAPNCZAANQXDFO-WHFBIAKZSA-N	1	3	114.192	0.071	40	0		ACABHO
CC1(C)[C@@H]([NH3+])C[C@H]1N	225754025	344485872	/nfs/dbraw/zinc/48/58/72/344485872.db2.gz	NAPNCZAANQXDFO-SYDPRGILSA-N	1	3	114.192	0.071	40	0		ACABHO
CC1(C)[C@@H](N)C[C@H]1[NH3+]	225754025	344485874	/nfs/dbraw/zinc/48/58/74/344485874.db2.gz	NAPNCZAANQXDFO-SYDPRGILSA-N	1	3	114.192	0.071	40	0		ACABHO
CC1(C)C[C@](C)([NH3+])C[C@@H]1N	225753095	344485878	/nfs/dbraw/zinc/48/58/78/344485878.db2.gz	TWEUKQNOQDWCMM-POYBYMJQSA-N	1	3	142.246	0.851	40	0		ACABHO
C[C@H]1CC[C@@H](CCN)[NH2+]1	225751452	344485928	/nfs/dbraw/zinc/48/59/28/344485928.db2.gz	HIFRDPONQUIBSC-BQBZGAKWSA-N	1	3	128.219	0.476	40	0		ACABHO
CC[C@H]1C[NH2+][C@H](CCN)C1	225751635	344485962	/nfs/dbraw/zinc/48/59/62/344485962.db2.gz	XSNSDFMWDHFAQK-HTQZYQBOSA-N	1	3	142.246	0.723	40	0		ACABHO
C[C@H]1CC[C@H](CCN)[NH2+]1	225751506	344485998	/nfs/dbraw/zinc/48/59/98/344485998.db2.gz	HIFRDPONQUIBSC-NKWVEPMBSA-N	1	3	128.219	0.476	40	0		ACABHO
CC[C@H]1C[NH2+][C@@H](CCN)C1	225751574	344486031	/nfs/dbraw/zinc/48/60/31/344486031.db2.gz	XSNSDFMWDHFAQK-SFYZADRCSA-N	1	3	142.246	0.723	40	0		ACABHO
CN(C)[C@H]1C[C@H]([NH3+])C1	238300512	344799419	/nfs/dbraw/zinc/79/94/19/344799419.db2.gz	JNMHKIHUTNBSJN-OLQVQODUSA-N	1	3	114.192	0.038	40	0		ACABHO
C[C@H]1C[C@H](N)C[C@@H](C)[NH2+]1	238853098	344823645	/nfs/dbraw/zinc/82/36/45/344823645.db2.gz	IKDRFLLJMCXTOB-KVSKUHBBSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@H]1C[C@H]([NH3+])C[C@@H](C)N1	238853098	344823647	/nfs/dbraw/zinc/82/36/47/344823647.db2.gz	IKDRFLLJMCXTOB-KVSKUHBBSA-N	1	3	128.219	0.474	40	0		ACABHO
C[C@H]1C[C@H]([NH3+])C[C@@H](C)N1C	242390209	344824764	/nfs/dbraw/zinc/82/47/64/344824764.db2.gz	AEQIISCRAPOKNR-RNLVFQAGSA-N	1	3	142.246	0.816	40	0		ACABHO
N[C@@H]1CCC[C@@H]2[NH2+]CCC[C@@H]21	247637501	344826407	/nfs/dbraw/zinc/82/64/07/344826407.db2.gz	FGENKZYTIJQYAF-HLTSFMKQSA-N	1	3	154.257	0.866	40	0		ACABHO
CC(C)[C@H]1CN(C)CC[C@H]1[NH3+]	251351593	344852691	/nfs/dbraw/zinc/85/26/91/344852691.db2.gz	BOHPLKIHDKSUEO-RKDXNWHRSA-N	1	3	156.273	0.921	40	0		ACABHO
O[C@H](CNC1CC1)C[NH+]1CCCCC1	34978489	351446923	/nfs/dbraw/zinc/44/69/23/351446923.db2.gz	WVLFBGBLHWMOPR-LLVKDONJSA-N	1	3	198.310	0.585	40	0		ACABHO
CC[C@@H](C)[C@H](N)C[NH3+]	35676914	351451830	/nfs/dbraw/zinc/45/18/30/351451830.db2.gz	RZPLEXWIJYXQKX-PHDIDXHHSA-N	1	3	116.208	0.319	40	0		ACABHO
CC[C@@H](C)[C@@H](N)C[NH3+]	35676916	351452439	/nfs/dbraw/zinc/45/24/39/351452439.db2.gz	RZPLEXWIJYXQKX-RITPCOANSA-N	1	3	116.208	0.319	40	0		ACABHO
C[C@@H]1C[N@H+](C)[C@H](C)C[C@@H]1NCCO	36908509	351459528	/nfs/dbraw/zinc/45/95/28/351459528.db2.gz	BWJLFQKKMQMOMN-BBBLOLIVSA-N	1	3	186.299	0.297	40	0		ACABHO
C[C@@H]1C[N@@H+](C)[C@H](C)C[C@@H]1NCCO	36908509	351459530	/nfs/dbraw/zinc/45/95/30/351459530.db2.gz	BWJLFQKKMQMOMN-BBBLOLIVSA-N	1	3	186.299	0.297	40	0		ACABHO
C[C@@H]1C[N@H+](C)[C@H](C)C[C@H]1NCCO	36908511	351459641	/nfs/dbraw/zinc/45/96/41/351459641.db2.gz	BWJLFQKKMQMOMN-OPRDCNLKSA-N	1	3	186.299	0.297	40	0		ACABHO
C[C@@H]1C[N@@H+](C)[C@H](C)C[C@H]1NCCO	36908511	351459644	/nfs/dbraw/zinc/45/96/44/351459644.db2.gz	BWJLFQKKMQMOMN-OPRDCNLKSA-N	1	3	186.299	0.297	40	0		ACABHO
O[C@H](CNC1CC1)C[NH+]1CCCC1	36949162	351461105	/nfs/dbraw/zinc/46/11/05/351461105.db2.gz	CIYJPDPQKFXHBX-SNVBAGLBSA-N	1	3	184.283	0.195	40	0		ACABHO
CCN(CC)CCC[NH2+]C[C@@H](C)O	37687803	351470853	/nfs/dbraw/zinc/47/08/53/351470853.db2.gz	NAHDFOCXJZUOMA-SNVBAGLBSA-N	1	3	188.315	0.689	40	0		ACABHO
CCN(CC)CCC[NH2+]C[C@H](C)O	37687804	351471175	/nfs/dbraw/zinc/47/11/75/351471175.db2.gz	NAHDFOCXJZUOMA-JTQLQIEISA-N	1	3	188.315	0.689	40	0		ACABHO
CC(C)([NH3+])CNC1CC1	40926067	351512964	/nfs/dbraw/zinc/51/29/64/351512964.db2.gz	KANTYKBPHZJYFQ-UHFFFAOYSA-N	1	3	128.219	0.476	40	0	in-vitro	ACABHO
c1cc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)ccn1	40972752	351513440	/nfs/dbraw/zinc/51/34/40/351513440.db2.gz	MKKULLXQKJMACD-AOOOYVTPSA-N	1	3	189.262	0.737	40	0		ACABHO
c1cc(N2C[C@@H]3C[NH2+]C[C@H]3C2)ccn1	40972754	351513595	/nfs/dbraw/zinc/51/35/95/351513595.db2.gz	MKKULLXQKJMACD-UWVGGRQHSA-N	1	3	189.262	0.737	40	0		ACABHO
CC(C)CN1C[C@@H]2C[C@H](C1)C2[NH3+]	47845170	351545690	/nfs/dbraw/zinc/54/56/90/351545690.db2.gz	RKQCXMXBSOJGHN-ULKQDVFKSA-N	1	3	168.284	0.921	40	0		ACABHO
C[C@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1[NH3+]	49693995	351548818	/nfs/dbraw/zinc/54/88/18/351548818.db2.gz	YPBOFUPYTPWEQK-DCAQKATOSA-N	1	3	198.310	0.835	40	0		ACABHO
O[C@H]1CCCC[C@@H]1[NH2+]C1CCNCC1	52001664	351562069	/nfs/dbraw/zinc/56/20/69/351562069.db2.gz	UNARILAXECBSHT-QWRGUYRKSA-N	1	3	198.310	0.632	40	0		ACABHO
O[C@H]1CCCC[C@@H]1NC1CC[NH2+]CC1	52001664	351562072	/nfs/dbraw/zinc/56/20/72/351562072.db2.gz	UNARILAXECBSHT-QWRGUYRKSA-N	1	3	198.310	0.632	40	0		ACABHO
O[C@@H]1CCCC[C@@H]1[NH2+]C1CCNCC1	52001666	351562084	/nfs/dbraw/zinc/56/20/84/351562084.db2.gz	UNARILAXECBSHT-WDEREUQCSA-N	1	3	198.310	0.632	40	0		ACABHO
O[C@@H]1CCCC[C@@H]1NC1CC[NH2+]CC1	52001666	351562086	/nfs/dbraw/zinc/56/20/86/351562086.db2.gz	UNARILAXECBSHT-WDEREUQCSA-N	1	3	198.310	0.632	40	0		ACABHO
O[C@@H]1CCCC[C@H]1[NH2+]C1CCNCC1	52001661	351562533	/nfs/dbraw/zinc/56/25/33/351562533.db2.gz	UNARILAXECBSHT-GHMZBOCLSA-N	1	3	198.310	0.632	40	0		ACABHO
O[C@@H]1CCCC[C@H]1NC1CC[NH2+]CC1	52001661	351562538	/nfs/dbraw/zinc/56/25/38/351562538.db2.gz	UNARILAXECBSHT-GHMZBOCLSA-N	1	3	198.310	0.632	40	0		ACABHO
O[C@H]1CCCC[C@H]1[NH2+]C1CCNCC1	52001659	351562948	/nfs/dbraw/zinc/56/29/48/351562948.db2.gz	UNARILAXECBSHT-MNOVXSKESA-N	1	3	198.310	0.632	40	0		ACABHO
O[C@H]1CCCC[C@H]1NC1CC[NH2+]CC1	52001659	351562953	/nfs/dbraw/zinc/56/29/53/351562953.db2.gz	UNARILAXECBSHT-MNOVXSKESA-N	1	3	198.310	0.632	40	0		ACABHO
CC(C)CN1CCN(C[C@H](C)[NH3+])CC1	55078624	351577219	/nfs/dbraw/zinc/57/72/19/351577219.db2.gz	LBKZKWBFZRPYNA-NSHDSACASA-N	1	3	199.342	0.607	40	0		ACABHO
CC(C)CN1CCN(C[C@@H](C)[NH3+])CC1	55078620	351577240	/nfs/dbraw/zinc/57/72/40/351577240.db2.gz	LBKZKWBFZRPYNA-LLVKDONJSA-N	1	3	199.342	0.607	40	0		ACABHO
[NH3+]C1[C@H]2CC3C[C@@H]1CN(C3)C2	68576967	351595939	/nfs/dbraw/zinc/59/59/39/351595939.db2.gz	KBANJTYDXMCGKU-VGKQMMLZSA-N	1	3	152.241	0.285	40	0		ACABHO
C[C@@H]1[NH2+]C[C@H]2CNC[C@@H]1C2	216534354	351788323	/nfs/dbraw/zinc/78/83/23/351788323.db2.gz	ZDROCEAHXDPUQC-RNJXMRFFSA-N	1	3	140.230	0.204	40	0		ACABHO
C[C@@H]1NC[C@H]2C[NH2+]C[C@@H]1C2	216534354	351788325	/nfs/dbraw/zinc/78/83/25/351788325.db2.gz	ZDROCEAHXDPUQC-RNJXMRFFSA-N	1	3	140.230	0.204	40	0		ACABHO
C[C@@H]1[C@@H]2C[NH2+]C[C@@H](C2)CN1C	216534167	351788430	/nfs/dbraw/zinc/78/84/30/351788430.db2.gz	ZOZTXSUKLSCEGM-HLTSFMKQSA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@@H]1[C@@H]2CNC[C@@H](C2)C[N@@H+]1C	216534167	351788432	/nfs/dbraw/zinc/78/84/32/351788432.db2.gz	ZOZTXSUKLSCEGM-HLTSFMKQSA-N	1	3	154.257	0.546	40	0		ACABHO
C[C@@H]1[C@@H]2CNC[C@@H](C2)C[N@H+]1C	216534167	351788436	/nfs/dbraw/zinc/78/84/36/351788436.db2.gz	ZOZTXSUKLSCEGM-HLTSFMKQSA-N	1	3	154.257	0.546	40	0		ACABHO
CN(C)CCN1CC[NH2+][C@@H]2CCC[C@@H]21	225715738	351798099	/nfs/dbraw/zinc/79/80/99/351798099.db2.gz	JOQAZVHMACWVIE-MNOVXSKESA-N	1	3	197.326	0.374	40	0		ACABHO
CC1(C)[C@H](N)C[C@H]1[NH3+]	225754054	351798949	/nfs/dbraw/zinc/79/89/49/351798949.db2.gz	NAPNCZAANQXDFO-RFZPGFLSSA-N	1	3	114.192	0.071	40	0		ACABHO
C[C@@H]1CC[C@H](CCN)[NH2+]1	225751480	351798956	/nfs/dbraw/zinc/79/89/56/351798956.db2.gz	HIFRDPONQUIBSC-RNFRBKRXSA-N	1	3	128.219	0.476	40	0		ACABHO
CN(C)CCN1CC[NH2+][C@H]2CCC[C@@H]21	225715762	351799008	/nfs/dbraw/zinc/79/90/08/351799008.db2.gz	JOQAZVHMACWVIE-QWRGUYRKSA-N	1	3	197.326	0.374	40	0		ACABHO
CC1(C)[C@@H]([NH3+])CCC[C@H]1N	242677146	351828763	/nfs/dbraw/zinc/82/87/63/351828763.db2.gz	TUFBBHLEPHARON-KNVOCYPGSA-N	1	3	142.246	0.851	40	0		ACABHO
CC1(C)[C@@H](N)CCC[C@H]1[NH3+]	242677146	351828766	/nfs/dbraw/zinc/82/87/66/351828766.db2.gz	TUFBBHLEPHARON-KNVOCYPGSA-N	1	3	142.246	0.851	40	0		ACABHO
CC1(C)[C@@H](N)CCC[C@@H]1[NH3+]	242677145	351828919	/nfs/dbraw/zinc/82/89/19/351828919.db2.gz	TUFBBHLEPHARON-BQBZGAKWSA-N	1	3	142.246	0.851	40	0		ACABHO
OC1(C[N@@H+]2CCCNCC2)CCC1	575595692	352855935	/nfs/dbraw/zinc/85/59/35/352855935.db2.gz	TXKIPLUDEKJAMD-UHFFFAOYSA-N	1	3	184.283	0.197	40	0		ACABHO
OC1(C[N@H+]2CCCNCC2)CCC1	575595692	352855936	/nfs/dbraw/zinc/85/59/36/352855936.db2.gz	TXKIPLUDEKJAMD-UHFFFAOYSA-N	1	3	184.283	0.197	40	0		ACABHO
CC1(C)[C@H]2CC[C@](N)(C2)[C@@H]1[NH3+]	19370043	371625460	/nfs/dbraw/zinc/62/54/60/371625460.db2.gz	QBNSDCDYOGZSDP-OOZYFLPDSA-N	1	3	154.257	0.851	40	0		ACABHO
NCc1cccc(NC(N)=[NH2+])c1	59673485	371638769	/nfs/dbraw/zinc/63/87/69/371638769.db2.gz	WULVAFIGHJBILA-UHFFFAOYSA-N	1	3	164.212	0.451	40	0		ACABHO
C[NH+](C)CCNc1ncccc1CN	41206867	409345617	/nfs/dbraw/zinc/34/56/17/409345617.db2.gz	TVHJBCJLQNFQLT-UHFFFAOYSA-N	1	3	194.282	0.514	40	0		ACABHO
[NH3+]CC1CCC(N2CCOCC2)CC1	74237035	573271819	/nfs/dbraw/zinc/27/18/19/573271819.db2.gz	BMQRLAIVNNCUFG-UHFFFAOYSA-N	1	3	198.310	0.836	40	0		ACABHO
C1CC1C[N@@H+]1CCC2(CNC2)C1	306135857	518380776	/nfs/dbraw/zinc/38/07/76/518380776.db2.gz	PDBPXAFDPHCUGL-UHFFFAOYSA-N	1	3	166.268	0.692	40	0		ACABHO
C1CC1C[N@H+]1CCC2(CNC2)C1	306135857	518380780	/nfs/dbraw/zinc/38/07/80/518380780.db2.gz	PDBPXAFDPHCUGL-UHFFFAOYSA-N	1	3	166.268	0.692	40	0		ACABHO
C1CC1CN1CCC2(C[NH2+]C2)C1	306135857	518380787	/nfs/dbraw/zinc/38/07/87/518380787.db2.gz	PDBPXAFDPHCUGL-UHFFFAOYSA-N	1	3	166.268	0.692	40	0		ACABHO
C1CC([NH2+]CC2CCOCC2)CCN1	82544295	1224177770	/nfs/dbraw/zinc/17/77/70/1224177770.db2.gz	QSFOSKIPUTVUHC-UHFFFAOYSA-N	1	3	198.310	0.755	40	0		ACABHO
CCC[C@@H]1CCNC[C@@H]1[NH3+]	213612077	1224216472	/nfs/dbraw/zinc/21/64/72/1224216472.db2.gz	UHZILVTUWDMWDC-SFYZADRCSA-N	1	3	142.246	0.723	40	0		ACABHO
[NH3+]C[C@H]1[C@@H]2CN(CCF)C[C@H]12	306137977	527220769	/nfs/dbraw/zinc/22/07/69/527220769.db2.gz	RLRYUSJKXCIFQC-WHUPJOBBSA-N	1	3	158.220	0.092	40	0		ACABHO
[NH3+]C[C@@H]1[C@@H]2CN(CCF)C[C@@H]21	306137976	527241843	/nfs/dbraw/zinc/24/18/43/527241843.db2.gz	RLRYUSJKXCIFQC-RNLVFQAGSA-N	1	3	158.220	0.092	40	0		ACABHO
Nc1ccnc(N2CC[NH2+]CC2)c1	50607458	527535037	/nfs/dbraw/zinc/53/50/37/527535037.db2.gz	JQXJHLNATIXDLV-UHFFFAOYSA-N	1	3	178.239	0.073	40	0		ACABHO
Nc1cc[nH+]cc1N1CCNCC1	62152999	527535647	/nfs/dbraw/zinc/53/56/47/527535647.db2.gz	OPGSGWQRAGOEQU-UHFFFAOYSA-N	1	3	178.239	0.073	40	0		ACABHO