smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@@H]([N@@H+]1CCOc3ccc(Cl)cc3C1)C2	ZINC000014743302	527545340	/nfs/dbraw/zinc/54/53/40/527545340.db2.gz	NGKWHGVWEYNJKG-OAQYLSRUSA-N	1	1	464.997	3.798	10	0		JHAEMO
Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@@H]([N@H+]1CCOc3ccc(Cl)cc3C1)C2	ZINC000014743302	527545346	/nfs/dbraw/zinc/54/53/46/527545346.db2.gz	NGKWHGVWEYNJKG-OAQYLSRUSA-N	1	1	464.997	3.798	10	0		JHAEMO
Cc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](CC3CCCCC3)C2)cc1	ZINC000035415743	560081377	/nfs/dbraw/zinc/08/13/77/560081377.db2.gz	FOSNRRCLDPBEPS-LEWJYISDSA-N	1	1	455.624	3.957	10	0	biogenic	JHAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)CC1	ZINC000064873898	569641228	/nfs/dbraw/zinc/64/12/28/569641228.db2.gz	WZDNTSZMRYNRLG-XMMPIXPASA-N	1	1	487.648	3.570	10	0		JHAEMO
COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnn3cccnc23)CC1	ZINC000012217697	523761223	/nfs/dbraw/zinc/76/12/23/523761223.db2.gz	HWKZTWXUOQKOSB-HHHXNRCGSA-N	1	1	498.631	3.736	10	0		JHAEMO
COc1cccc(C[N@@H+]2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)c1	ZINC000014751268	525956025	/nfs/dbraw/zinc/95/60/25/525956025.db2.gz	JMBCNMSZWZBQHP-UHFFFAOYSA-N	1	1	473.602	3.885	10	0		JHAEMO
COc1cccc(C[N@H+]2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)c1	ZINC000014751268	525956034	/nfs/dbraw/zinc/95/60/34/525956034.db2.gz	JMBCNMSZWZBQHP-UHFFFAOYSA-N	1	1	473.602	3.885	10	0		JHAEMO
Cc1ccc(C2=NN(C(=O)C[NH+]3CCC4(CC3)OCCO4)[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1	ZINC000036343075	569766184	/nfs/dbraw/zinc/76/61/84/569766184.db2.gz	YLUZVBBIAUFSBM-HSZRJFAPSA-N	1	1	477.561	3.549	10	0		JHAEMO
COC[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)C1	ZINC000014991346	522457153	/nfs/dbraw/zinc/45/71/53/522457153.db2.gz	NNGVIHJIAOMYDG-HXUWFJFHSA-N	1	1	458.986	3.998	10	0		JHAEMO
CC(C)CNC(=O)CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1	ZINC000020351464	555779938	/nfs/dbraw/zinc/77/99/38/555779938.db2.gz	DKFLICZQOOGDHD-JYFHCDHNSA-N	1	1	481.660	3.786	10	0		JHAEMO
CC(C)CNC(=O)CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1	ZINC000020351464	555779943	/nfs/dbraw/zinc/77/99/43/555779943.db2.gz	DKFLICZQOOGDHD-JYFHCDHNSA-N	1	1	481.660	3.786	10	0		JHAEMO
COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([N@H+]3CC[C@H](NC(C)=O)C3)C[C@@H](c3ccccc3)N21	ZINC000067879188	560049203	/nfs/dbraw/zinc/04/92/03/560049203.db2.gz	GDTLCGITVAAPDC-KVUQZSHPSA-N	1	1	486.616	3.723	10	0	biogenic	JHAEMO
CC(C)(C)OC(=O)NC1CC[NH+](CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)CC1	ZINC000029396375	563102195	/nfs/dbraw/zinc/10/21/95/563102195.db2.gz	FJUVJQLLOYSPKZ-RPBOFIJWSA-N	1	1	496.627	3.967	10	0		JHAEMO
COc1cccc(OC[C@@H](O)CNC(=O)CC[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1	ZINC000014998031	526234285	/nfs/dbraw/zinc/23/42/85/526234285.db2.gz	ARNUQRQSDKFAQI-HOFKKMOUSA-N	1	1	476.573	3.577	10	0		JHAEMO
Cc1nc(N2CCC([N@H+]3CCC[C@H](C(=O)CC(C)C)C3)CC2)nc2cc(S(C)(=O)=O)ccc12	ZINC000014991838	526962467	/nfs/dbraw/zinc/96/24/67/526962467.db2.gz	OQEHTHAXODKAAV-IBGZPJMESA-N	1	1	472.655	3.638	10	0		JHAEMO
CN1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2c[nH]c3ccccc23)CC1	ZINC000023360643	556048959	/nfs/dbraw/zinc/04/89/59/556048959.db2.gz	IEVCVSMBEMUVNB-LITSAYRRSA-N	1	1	487.692	3.745	10	0		JHAEMO
CN1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2c[nH]c3ccccc23)CC1	ZINC000023360643	556048962	/nfs/dbraw/zinc/04/89/62/556048962.db2.gz	IEVCVSMBEMUVNB-LITSAYRRSA-N	1	1	487.692	3.745	10	0		JHAEMO
CC(C)(C)[C@](C)(O)[C@H]1C[C@]23CC[C@]1(O)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](CC2CC2)CC[C@]513	ZINC000077287179	569705462	/nfs/dbraw/zinc/70/54/62/569705462.db2.gz	PVQDTNRTSUTFFF-PYSOJYHQSA-N	1	1	453.623	3.760	10	0	in-vitro	JHAEMO
O=C(c1scc2c1CCCC2)N1CCOc2ccc(C[NH+]3CCN(c4ncccn4)CC3)cc2C1	ZINC000014993573	526932575	/nfs/dbraw/zinc/93/25/75/526932575.db2.gz	ZRDGJKYKKKBPKH-UHFFFAOYSA-N	1	1	489.645	3.774	10	0		JHAEMO
C[N@@H+](Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1	ZINC000015000862	555845311	/nfs/dbraw/zinc/84/53/11/555845311.db2.gz	NJCQTDRCOQHRGD-MUUNZHRXSA-N	1	1	488.632	3.569	10	0		JHAEMO
COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(Cc2cccs2)CC3)c1	ZINC000034755575	569655882	/nfs/dbraw/zinc/65/58/82/569655882.db2.gz	VOWIAPGQXAXVHK-UHFFFAOYSA-N	1	1	451.596	3.649	10	0		JHAEMO
CC[N@H+]1CCC[C@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1	ZINC000299762878	570174788	/nfs/dbraw/zinc/17/47/88/570174788.db2.gz	CVGIQOPHPRRZBM-LJQANCHMSA-N	1	1	497.665	3.806	10	0		JHAEMO
CCN1CC[NH+](CCCNC(=O)c2cc3c(s2)-c2c(C)nn(-c4ccccc4)c2CC3)CC1	ZINC000033266753	521681559	/nfs/dbraw/zinc/68/15/59/521681559.db2.gz	VQPLHFGDFXDYIM-UHFFFAOYSA-N	1	1	463.651	3.765	10	0		JHAEMO
Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@H+](Cc2cccc(OCc3ccccc3)c2)C1	ZINC000011784627	555816241	/nfs/dbraw/zinc/81/62/41/555816241.db2.gz	OFFCAXANWMEPKY-RPBOFIJWSA-N	1	1	492.645	3.593	10	0		JHAEMO
Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@@H+](Cc2cccc(OCc3ccccc3)c2)C1	ZINC000011784627	555816243	/nfs/dbraw/zinc/81/62/43/555816243.db2.gz	OFFCAXANWMEPKY-RPBOFIJWSA-N	1	1	492.645	3.593	10	0		JHAEMO
Cc1ccc(C2=NN(C(=O)C[NH+]3CCC4(CC3)OCCO4)[C@H](c3ccc4c(c3)OCO4)C2)c(C)c1	ZINC000036343073	569766205	/nfs/dbraw/zinc/76/62/05/569766205.db2.gz	YLUZVBBIAUFSBM-QHCPKHFHSA-N	1	1	477.561	3.549	10	0		JHAEMO
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)N(Cc3cc(F)ccc3F)C2)cc1	ZINC000014964792	525109528	/nfs/dbraw/zinc/10/95/28/525109528.db2.gz	QUOOKWZETQDWJV-VWNXMTODSA-N	1	1	475.605	3.873	10	0		JHAEMO
O=C(Nc1cnn(-c2ccc(C(=O)N[C@H]3CCC[N@@H+](Cc4ccccc4)C3)cc2)c1)c1cccnc1	ZINC000012281512	527485574	/nfs/dbraw/zinc/48/55/74/527485574.db2.gz	UETLHVGXZLEBKK-DEOSSOPVSA-N	1	1	480.572	3.914	10	0		JHAEMO
Cc1ccc(Cc2nc3nc4c(c(N5CC[NH+](Cc6ccc7c(c6)OCO7)CC5)n3n2)CCC4)cc1	ZINC000064592865	569622494	/nfs/dbraw/zinc/62/24/94/569622494.db2.gz	VVHMBXRFFMRGDV-UHFFFAOYSA-N	1	1	482.588	3.563	10	0		JHAEMO
COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NC[C@@H]1CCCO1)C2	ZINC000035911137	569726370	/nfs/dbraw/zinc/72/63/70/569726370.db2.gz	HLLITCPWUNKAPZ-JBRSBNLGSA-N	1	1	470.013	3.507	10	0		JHAEMO
CCOc1ccccc1C[NH+]1CCN(c2cccc3c2C(=O)N(CC2(O)CCCCC2)C3=O)CC1	ZINC000014989198	521482922	/nfs/dbraw/zinc/48/29/22/521482922.db2.gz	HVYBMNJNUKATBV-UHFFFAOYSA-N	1	1	477.605	3.699	10	0		JHAEMO
COC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)C1	ZINC000014991348	522832290	/nfs/dbraw/zinc/83/22/90/522832290.db2.gz	NNGVIHJIAOMYDG-FQEVSTJZSA-N	1	1	458.986	3.998	10	0		JHAEMO
CC(C)C[N@H+]1CC[C@H]2[C@H](CCCN2C(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)C1	ZINC000020212540	555705981	/nfs/dbraw/zinc/70/59/81/555705981.db2.gz	OAUIYNCAECLKFZ-KCWPFWIISA-N	1	1	472.633	3.956	10	0		JHAEMO
Cc1cnc(-n2ncc(C(=O)N(C)C[C@H]3CCC[N@@H+](C)C3)c2C2CC2)nc1-c1cccs1	ZINC000011995377	562958213	/nfs/dbraw/zinc/95/82/13/562958213.db2.gz	NQVNQDNPUXBOQX-KRWDZBQOSA-N	1	1	450.612	3.990	10	0		JHAEMO
Cc1cc(-c2ccnc(-n3ncc(C(=O)NC[C@H]4CCC[N@H+](C)C4)c3C3CC3)n2)c(C)s1	ZINC000011995820	562958266	/nfs/dbraw/zinc/95/82/66/562958266.db2.gz	REAHBUFZPJQDCS-QGZVFWFLSA-N	1	1	450.612	3.957	10	0		JHAEMO
Cc1cc(N2CC[NH+](C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21	ZINC000038383419	563134112	/nfs/dbraw/zinc/13/41/12/563134112.db2.gz	ABLYXLXBJMBVQN-JOCHJYFZSA-N	1	1	493.011	3.777	10	0		JHAEMO
COc1cc(C[N@H+]2CCC[C@H](c3nc(SCCN4CCOCC4)ncc3C)C2)ccc1F	ZINC000020915470	195246372	/nfs/dbraw/zinc/24/63/72/195246372.db2.gz	XLQDSQFLKZZTOV-FQEVSTJZSA-N	1	1	460.619	3.737	10	0		JHAEMO
C[N@H+](Cc1cccc(OC2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c1)Cc1cnccn1	ZINC000012242534	523319122	/nfs/dbraw/zinc/31/91/22/523319122.db2.gz	BAEFRNTWFXUAMM-UHFFFAOYSA-N	1	1	482.588	3.978	10	0		JHAEMO
C[N@@H+](Cc1cccc(OC2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c1)Cc1cnccn1	ZINC000012242534	523319132	/nfs/dbraw/zinc/31/91/32/523319132.db2.gz	BAEFRNTWFXUAMM-UHFFFAOYSA-N	1	1	482.588	3.978	10	0		JHAEMO
COc1ccc(C[N@@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12	ZINC000014534859	560222362	/nfs/dbraw/zinc/22/23/62/560222362.db2.gz	ZHTGDAFDEHXYSS-UHFFFAOYSA-N	1	1	470.573	3.526	10	0	in-vitro	JHAEMO
COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12	ZINC000014534859	560222363	/nfs/dbraw/zinc/22/23/63/560222363.db2.gz	ZHTGDAFDEHXYSS-UHFFFAOYSA-N	1	1	470.573	3.526	10	0	in-vitro	JHAEMO
Cc1cnc(-n2ncc(C(=O)N(C)C[C@@H]3CCC[N@@H+](C)C3)c2C2CC2)nc1-c1cccs1	ZINC000011995376	562958227	/nfs/dbraw/zinc/95/82/27/562958227.db2.gz	NQVNQDNPUXBOQX-QGZVFWFLSA-N	1	1	450.612	3.990	10	0		JHAEMO
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CC[NH+](CC(N)=O)CC1	ZINC000003818203	562929060	/nfs/dbraw/zinc/92/90/60/562929060.db2.gz	DIBGTMXGHUALIU-UHFFFAOYSA-N	1	1	459.909	3.503	10	0		JHAEMO
C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)CCCC1	ZINC000097978028	717141920	/nfs/dbraw/zinc/14/19/20/717141920.db2.gz	IHSGDUHUXOPCHC-UVRZQSRXSA-N	1	1	487.749	3.837	10	0		JHAEMO
Cc1ccc(/C=C/C(=O)NCCCN2CC[NH+](CCCNC(=O)/C=C\c3ccc(C)cc3)CC2)cc1	ZINC000033456353	525950889	/nfs/dbraw/zinc/95/08/89/525950889.db2.gz	GCOPKPUYCKRHKU-VCFJNTAESA-N	1	1	488.676	3.660	10	0		JHAEMO
O=C(c1ccc2c(=O)[nH]c3c(-c4ccccc4)nnn3c2c1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000021867051	526720802	/nfs/dbraw/zinc/72/08/02/526720802.db2.gz	HQJKBZMBHFKKBE-UHFFFAOYSA-N	1	1	464.529	3.608	10	0		JHAEMO
OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H]([N@H+]2CCc3ccccc3C2)[C@@H]1O	ZINC000020464698	555791374	/nfs/dbraw/zinc/79/13/74/555791374.db2.gz	BRWJYTKTHLVCTC-GIFPIDKJSA-N	1	1	494.582	3.515	10	0	biogenic	JHAEMO
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1[C@H](O)c4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5	ZINC000065742812	569676640	/nfs/dbraw/zinc/67/66/40/569676640.db2.gz	PORXCRSLPBANJT-PIGXKHOMSA-N	1	1	483.649	3.905	10	0	in-vitro	JHAEMO
COc1ccc(F)c(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1	ZINC000020907878	195245596	/nfs/dbraw/zinc/24/55/96/195245596.db2.gz	NVRIVGBNUHLUPV-FQEVSTJZSA-N	1	1	455.534	3.594	10	0		JHAEMO
COc1ccc(F)c(C[N@@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1	ZINC000020907878	195245599	/nfs/dbraw/zinc/24/55/99/195245599.db2.gz	NVRIVGBNUHLUPV-FQEVSTJZSA-N	1	1	455.534	3.594	10	0		JHAEMO
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)N(Cc3cccc(OC)c3)C2)cc1	ZINC000012278842	525109190	/nfs/dbraw/zinc/10/91/90/525109190.db2.gz	QOHNNJUCXUBXJB-RPBOFIJWSA-N	1	1	469.651	3.603	10	0		JHAEMO
Cc1nc(N2CCC([N@H+]3CCC[C@@H](C(=O)CC(C)C)C3)CC2)nc2cc(S(C)(=O)=O)ccc12	ZINC000014991836	526963374	/nfs/dbraw/zinc/96/33/74/526963374.db2.gz	OQEHTHAXODKAAV-LJQANCHMSA-N	1	1	472.655	3.638	10	0		JHAEMO
COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=[NH2+])cc3C)cc2)cc1N1CCN(C)CC1	ZINC000003963295	562931152	/nfs/dbraw/zinc/93/11/52/562931152.db2.gz	LBFHWQWAWLKTEK-UHFFFAOYSA-N	1	1	457.578	3.959	10	0		JHAEMO
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[NH+](C)CC3)n2)cc1	ZINC000038562903	563135055	/nfs/dbraw/zinc/13/50/55/563135055.db2.gz	LCQYMDMUCJFFKN-UHFFFAOYSA-N	1	1	452.588	3.503	10	0		JHAEMO
Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1	ZINC000020777728	195224058	/nfs/dbraw/zinc/22/40/58/195224058.db2.gz	BAPDSWROLMOJFY-SFHVURJKSA-N	1	1	491.057	3.971	10	0		JHAEMO
COc1ccc(F)c(C[N@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1	ZINC000020907875	195245319	/nfs/dbraw/zinc/24/53/19/195245319.db2.gz	NVRIVGBNUHLUPV-HXUWFJFHSA-N	1	1	455.534	3.594	10	0		JHAEMO
COc1ccc(F)c(C[N@@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1	ZINC000020907875	195245320	/nfs/dbraw/zinc/24/53/20/195245320.db2.gz	NVRIVGBNUHLUPV-HXUWFJFHSA-N	1	1	455.534	3.594	10	0		JHAEMO
CC(C)Cc1cc(C(=O)N2CCOc3ccc(C[NH+]4CCN(Cc5ccccn5)CC4)cc3C2)no1	ZINC000020453794	519428316	/nfs/dbraw/zinc/42/83/16/519428316.db2.gz	AFRXWBRYIAZQFL-UHFFFAOYSA-N	1	1	489.620	3.621	10	0		JHAEMO
COc1cccc(OC[C@H](O)CNC(=O)CC[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1	ZINC000014998034	526235544	/nfs/dbraw/zinc/23/55/44/526235544.db2.gz	ARNUQRQSDKFAQI-KCWPFWIISA-N	1	1	476.573	3.577	10	0		JHAEMO
C[N@@H+](Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1	ZINC000015000858	555845399	/nfs/dbraw/zinc/84/53/99/555845399.db2.gz	NJCQTDRCOQHRGD-NDEPHWFRSA-N	1	1	488.632	3.569	10	0		JHAEMO
Cc1cc(-c2ccnc(-n3ncc(C(=O)NC[C@@H]4CCC[N@H+](C)C4)c3C3CC3)n2)c(C)s1	ZINC000011995819	562958259	/nfs/dbraw/zinc/95/82/59/562958259.db2.gz	REAHBUFZPJQDCS-KRWDZBQOSA-N	1	1	450.612	3.957	10	0		JHAEMO
CC(C)(C)[C@@](C)(O)[C@H]1C[C@]23CC[C@]1(O)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](CC2CC2)CC[C@]513	ZINC000077287181	569705416	/nfs/dbraw/zinc/70/54/16/569705416.db2.gz	PVQDTNRTSUTFFF-JOJQJKSDSA-N	1	1	453.623	3.760	10	0	in-vitro	JHAEMO
CC[NH+]1CCN(C(=O)c2ccc(Nc3c(Oc4ccc(C)cc4C)cnn(C)c3=O)cc2)CC1	ZINC000036073224	521670493	/nfs/dbraw/zinc/67/04/93/521670493.db2.gz	AZIMIGLBGYPZBQ-UHFFFAOYSA-N	1	1	461.566	3.711	10	0		JHAEMO
C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1ccc2c(c1)OCO2	ZINC000034707991	569650042	/nfs/dbraw/zinc/65/00/42/569650042.db2.gz	KJIOLGSUXHDHKB-KRWDZBQOSA-N	1	1	468.517	3.977	10	0		JHAEMO
Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CC[NH2+]CC4)c3)nnc2c1	ZINC000037858299	563130902	/nfs/dbraw/zinc/13/09/02/563130902.db2.gz	OIWCCBCIMSSCLH-UHFFFAOYSA-N	1	1	488.617	3.955	10	0		JHAEMO
Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1	ZINC000020777721	195224204	/nfs/dbraw/zinc/22/42/04/195224204.db2.gz	BAPDSWROLMOJFY-GOSISDBHSA-N	1	1	491.057	3.971	10	0		JHAEMO
COc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1OC	ZINC000059322736	195397524	/nfs/dbraw/zinc/39/75/24/195397524.db2.gz	GNDPQXNKQHCTSX-UHFFFAOYSA-N	1	1	477.586	3.884	10	0		JHAEMO
CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1nc3ccccc3n1C)CC2	ZINC000014746068	519719346	/nfs/dbraw/zinc/71/93/46/519719346.db2.gz	RBHUAOOOQGAEQM-UHFFFAOYSA-N	1	1	488.636	3.856	10	0		JHAEMO
COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CC[N@H+](Cc2c(F)cccc2F)C3)c1	ZINC000014732289	526111782	/nfs/dbraw/zinc/11/17/82/526111782.db2.gz	QVWBXLTVMOYFAT-UHFFFAOYSA-N	1	1	452.505	3.669	10	0		JHAEMO
COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CC[N@@H+](Cc2c(F)cccc2F)C3)c1	ZINC000014732289	526111791	/nfs/dbraw/zinc/11/17/91/526111791.db2.gz	QVWBXLTVMOYFAT-UHFFFAOYSA-N	1	1	452.505	3.669	10	0		JHAEMO
O=C(NCc1ccccc1F)c1ccc(N2CCC([N@H+]3CCCN(c4ncccn4)CC3)CC2)cc1	ZINC000012247480	526752571	/nfs/dbraw/zinc/75/25/71/526752571.db2.gz	QYPXTEYDBZXAAK-UHFFFAOYSA-N	1	1	488.611	3.727	10	0		JHAEMO
CSc1nc(C(=O)N2CCOc3ccc(C[NH+]4CCN(Cc5ccccn5)CC4)cc3C2)cs1	ZINC000020599273	563016319	/nfs/dbraw/zinc/01/63/19/563016319.db2.gz	AVUFMDLHFYQGAA-UHFFFAOYSA-N	1	1	495.674	3.613	10	0		JHAEMO
Cc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(C(=O)c2cccc(C)c2)CC3)c1	ZINC000034759157	569657473	/nfs/dbraw/zinc/65/74/73/569657473.db2.gz	SQSVRJICAQWPQE-UHFFFAOYSA-N	1	1	457.578	3.836	10	0		JHAEMO
COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NC[C@H]1CCCO1)C2	ZINC000245279540	570061603	/nfs/dbraw/zinc/06/16/03/570061603.db2.gz	HLLITCPWUNKAPZ-VDKIKQQVSA-N	1	1	470.013	3.507	10	0		JHAEMO
CC[NH+]1CCN(C(=O)c2ccc(CSc3nnc(-c4cccc(OC)c4)n3CCOC)cc2)CC1	ZINC000085409224	521670158	/nfs/dbraw/zinc/67/01/58/521670158.db2.gz	NVYHPGFWENVSRN-UHFFFAOYSA-N	1	1	495.649	3.670	10	0		JHAEMO
COCCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@@H](O)COC(C)C	ZINC000036205647	523270196	/nfs/dbraw/zinc/27/01/96/523270196.db2.gz	KMCVAYKABAQMKD-LJQANCHMSA-N	1	1	459.612	3.584	10	0		JHAEMO
COCCC[N@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@@H](O)COC(C)C	ZINC000036205647	523270202	/nfs/dbraw/zinc/27/02/02/523270202.db2.gz	KMCVAYKABAQMKD-LJQANCHMSA-N	1	1	459.612	3.584	10	0		JHAEMO
Cc1c(C(=O)N2CCC([N@H+]3CCc4ccccc4C3)CC2)sc2ncnc(N[C@H]3CCOC3)c12	ZINC000014974897	525570250	/nfs/dbraw/zinc/57/02/50/525570250.db2.gz	BRYGTXXDWHKUHD-FQEVSTJZSA-N	1	1	477.634	3.863	10	0		JHAEMO
O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC[N@@H+](Cc2cccs2)CC1	ZINC000014884722	527189619	/nfs/dbraw/zinc/18/96/19/527189619.db2.gz	SUXRIXRMGKAKSV-HHHXNRCGSA-N	1	1	497.636	3.951	10	0		JHAEMO
CC(C)NC(=O)CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1	ZINC000014888424	519704115	/nfs/dbraw/zinc/70/41/15/519704115.db2.gz	VSFOVXNOTFVFIV-UKILVPOCSA-N	1	1	467.633	3.538	10	0		JHAEMO
CC(C)NC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1	ZINC000014888424	519704117	/nfs/dbraw/zinc/70/41/17/519704117.db2.gz	VSFOVXNOTFVFIV-UKILVPOCSA-N	1	1	467.633	3.538	10	0		JHAEMO
O=C1c2cccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2C(=O)N1Cc1ccsc1	ZINC000012217648	527126441	/nfs/dbraw/zinc/12/64/41/527126441.db2.gz	CZKOFXPQLJJIEN-UHFFFAOYSA-N	1	1	461.543	3.595	10	0		JHAEMO
COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(F)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1	ZINC000015068565	555868422	/nfs/dbraw/zinc/86/84/22/555868422.db2.gz	MMITUQZCKLTNMX-XUZZJYLKSA-N	1	1	457.565	3.931	10	0		JHAEMO
COC(=O)CC[C@H]1CN(Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1	ZINC000015068565	555868426	/nfs/dbraw/zinc/86/84/26/555868426.db2.gz	MMITUQZCKLTNMX-XUZZJYLKSA-N	1	1	457.565	3.931	10	0		JHAEMO
Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)nnc2c1	ZINC000037858298	563130839	/nfs/dbraw/zinc/13/08/39/563130839.db2.gz	WRWYVIFTRJTICG-UHFFFAOYSA-N	1	1	488.617	3.955	10	0		JHAEMO
CC[N@H+]1CCC[C@H]1CNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)CC1	ZINC000064873900	569641222	/nfs/dbraw/zinc/64/12/22/569641222.db2.gz	WZDNTSZMRYNRLG-DEOSSOPVSA-N	1	1	487.648	3.570	10	0		JHAEMO
Cn1nc(C(=O)Nc2ccccc2)c2c1CC[N@H+](Cc1ccc(C(=O)NC3CCCC3)cc1)C2	ZINC000033280366	527547865	/nfs/dbraw/zinc/54/78/65/527547865.db2.gz	WAARNKUVCYKOAX-UHFFFAOYSA-N	1	1	457.578	3.903	10	0		JHAEMO
Cn1nc(C(=O)Nc2ccccc2)c2c1CC[N@@H+](Cc1ccc(C(=O)NC3CCCC3)cc1)C2	ZINC000033280366	527547869	/nfs/dbraw/zinc/54/78/69/527547869.db2.gz	WAARNKUVCYKOAX-UHFFFAOYSA-N	1	1	457.578	3.903	10	0		JHAEMO
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1	ZINC000013523909	562971237	/nfs/dbraw/zinc/97/12/37/562971237.db2.gz	ZLVXBBHTMQJRSX-NHJHCIEMSA-N	1	1	465.638	3.553	10	0		JHAEMO
COc1cc2[nH+]c(N(C)CCCN(CC(C)C)C(=O)c3ccccc3)nc(N)c2cc1OC	ZINC000026500473	563029098	/nfs/dbraw/zinc/02/90/98/563029098.db2.gz	BWIOSNWDOLXEHX-UHFFFAOYSA-N	1	1	451.571	3.854	10	0		JHAEMO
CC(C)[NH+]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2-c2ccco2)CC1	ZINC000055326537	569591616	/nfs/dbraw/zinc/59/16/16/569591616.db2.gz	OWPPSKVYKHBCDI-UHFFFAOYSA-N	1	1	468.561	3.854	10	0		JHAEMO
Cc1cc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(C(=O)Cc2cccs2)CC3)ccc1F	ZINC000034760436	569657732	/nfs/dbraw/zinc/65/77/32/569657732.db2.gz	UUNJWRNXTLNMBA-UHFFFAOYSA-N	1	1	481.597	3.657	10	0		JHAEMO
CC1(C)[C@@H]2C[C@H]1C(C[N@H+]1CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C1)=CC2	ZINC000014967752	520645392	/nfs/dbraw/zinc/64/53/92/520645392.db2.gz	WPRZDKOUKHMMLN-DQEYMECFSA-N	1	1	459.638	3.986	10	0		JHAEMO
COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](C4Cc5ccccc5C4)CC[C@@H]32)cc(OC)c1OC	ZINC000012245977	522364389	/nfs/dbraw/zinc/36/43/89/522364389.db2.gz	FUSIELFBDYLIRC-GGAORHGYSA-N	1	1	450.579	3.693	10	0		JHAEMO
COc1cc(OC)cc(C(=O)N2CC[NH+]([C@H](C(=O)N3CCc4ccccc4C3)C3CCCC3)CC2)c1	ZINC000036250596	522847010	/nfs/dbraw/zinc/84/70/10/522847010.db2.gz	GOOOZTNJWKCMHQ-MHZLTWQESA-N	1	1	491.632	3.605	10	0		JHAEMO
COc1cc(Br)cc(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccc(F)cc2)c1OC	ZINC000003785274	194361562	/nfs/dbraw/zinc/36/15/62/194361562.db2.gz	OHMIBGFTDCPQGJ-QGZVFWFLSA-N	1	1	451.336	4.000	10	0		JHAEMO
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[N@@H+](C)Cc3ccccc3)c21	ZINC000004758316	194395173	/nfs/dbraw/zinc/39/51/73/194395173.db2.gz	AUHWRGVEJFDPBT-UHFFFAOYSA-N	1	1	494.455	3.549	10	0		JHAEMO
CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1nc3ccccc3n1C)CC2	ZINC000014749343	519653326	/nfs/dbraw/zinc/65/33/26/519653326.db2.gz	AQVVVRPILVBCDS-UHFFFAOYSA-N	1	1	474.609	3.813	10	0		JHAEMO
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)N(Cc3cc(OC)ccc3OC)C2)cc1	ZINC000014979725	525109586	/nfs/dbraw/zinc/10/95/86/525109586.db2.gz	RMWOMQUSMMNNGY-RPBOFIJWSA-N	1	1	499.677	3.612	10	0		JHAEMO
Cc1oc(-c2cccc(NC(=O)[C@H]3CCC[N@H+](C)C3)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2	ZINC000012005047	555883494	/nfs/dbraw/zinc/88/34/94/555883494.db2.gz	FSUJLVNWOVTEEK-SFHVURJKSA-N	1	1	490.560	3.972	10	0		JHAEMO
C[NH+]1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC4CC4)cc3)n2)CC1	ZINC000036045211	523923813	/nfs/dbraw/zinc/92/38/13/523923813.db2.gz	UKJXAOYOJPECLW-UHFFFAOYSA-N	1	1	465.545	3.679	10	0		JHAEMO
CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)C[N@@H+]1Cc1ccc(C(F)(F)F)cc1	ZINC000064131768	569616308	/nfs/dbraw/zinc/61/63/08/569616308.db2.gz	SBUBCQRPFQFAFQ-MOPGFXCFSA-N	1	1	479.528	3.821	10	0		JHAEMO
CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)C[N@H+]1Cc1ccc(C(F)(F)F)cc1	ZINC000064131768	569616310	/nfs/dbraw/zinc/61/63/10/569616310.db2.gz	SBUBCQRPFQFAFQ-MOPGFXCFSA-N	1	1	479.528	3.821	10	0		JHAEMO
CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1[C@H](O)c4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5	ZINC000065742811	569676585	/nfs/dbraw/zinc/67/65/85/569676585.db2.gz	PORXCRSLPBANJT-IMUVUVQSSA-N	1	1	483.649	3.905	10	0	in-vitro	JHAEMO
O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCC[N@@H+](Cc2cccs2)CC1	ZINC000014884724	527146951	/nfs/dbraw/zinc/14/69/51/527146951.db2.gz	SUXRIXRMGKAKSV-MHZLTWQESA-N	1	1	497.636	3.951	10	0		JHAEMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1	ZINC000012129093	555910966	/nfs/dbraw/zinc/91/09/66/555910966.db2.gz	VDEQJUARHVPUSQ-SFHVURJKSA-N	1	1	472.549	3.812	10	0		JHAEMO
C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(C(=O)OCc2ccccc2)CC3)CC1	ZINC000034676660	569641527	/nfs/dbraw/zinc/64/15/27/569641527.db2.gz	GHZPARCVEYDWGO-UHFFFAOYSA-N	1	1	477.540	3.855	10	0		JHAEMO
C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1ccc2c(c1)OCO2	ZINC000034707990	569650114	/nfs/dbraw/zinc/65/01/14/569650114.db2.gz	KJIOLGSUXHDHKB-QGZVFWFLSA-N	1	1	468.517	3.977	10	0		JHAEMO
CCc1ccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1	ZINC000036257052	569758924	/nfs/dbraw/zinc/75/89/24/569758924.db2.gz	OCVRXKGFECYVNA-HOFKKMOUSA-N	1	1	482.713	3.946	10	0		JHAEMO
CCc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1	ZINC000036257057	569758966	/nfs/dbraw/zinc/75/89/66/569758966.db2.gz	OCVRXKGFECYVNA-WNCULLNHSA-N	1	1	482.713	3.946	10	0		JHAEMO
CCc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1	ZINC000245328385	570065681	/nfs/dbraw/zinc/06/56/81/570065681.db2.gz	OCVRXKGFECYVNA-YIXXDRMTSA-N	1	1	482.713	3.946	10	0		JHAEMO
CCc1ccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1	ZINC000245328381	570065685	/nfs/dbraw/zinc/06/56/85/570065685.db2.gz	OCVRXKGFECYVNA-KCWPFWIISA-N	1	1	482.713	3.946	10	0		JHAEMO
CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4CCCc4ccccc4)n3)ccn2)CC1	ZINC000049154963	519591335	/nfs/dbraw/zinc/59/13/35/519591335.db2.gz	XZSWNNACNLFVIJ-QHCPKHFHSA-N	1	1	460.582	3.570	10	0	biogenic	JHAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1	ZINC000012129078	555911072	/nfs/dbraw/zinc/91/10/72/555911072.db2.gz	VDEQJUARHVPUSQ-GOSISDBHSA-N	1	1	472.549	3.812	10	0		JHAEMO
CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1nc3ccccc3[nH]1)CC2	ZINC000014750792	519719598	/nfs/dbraw/zinc/71/95/98/519719598.db2.gz	WANRARSDWKQJTJ-UHFFFAOYSA-N	1	1	471.605	3.985	10	0		JHAEMO
Cc1c(C(=O)N2CCC([N@H+]3CCc4ccccc4C3)CC2)sc2ncnc(N[C@@H]3CCOC3)c12	ZINC000014974894	525570811	/nfs/dbraw/zinc/57/08/11/525570811.db2.gz	BRYGTXXDWHKUHD-HXUWFJFHSA-N	1	1	477.634	3.863	10	0		JHAEMO
COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1CN(Cc1sccc1C)CC2	ZINC000034755627	569656035	/nfs/dbraw/zinc/65/60/35/569656035.db2.gz	IGNXMWHSBGDHAF-UHFFFAOYSA-N	1	1	465.623	3.958	10	0		JHAEMO
COc1cc(OC)cc(-n2nc(C(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)c3ccccc3c2=O)c1	ZINC000020804949	195228334	/nfs/dbraw/zinc/22/83/34/195228334.db2.gz	IIJFNYINBGEOHB-KDURUIRLSA-N	1	1	478.593	3.501	10	0		JHAEMO
CCOC(=O)[C@H]1CCC[N@H+](C2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)C1	ZINC000039379988	521298486	/nfs/dbraw/zinc/29/84/86/521298486.db2.gz	MEDHGMPILLXGTC-NRFANRHFSA-N	1	1	465.594	3.948	10	0		JHAEMO
O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H]3CCC[N@@H+](Cc4ccccc4)C3)cc2)c1)c1cccnc1	ZINC000012281511	527485257	/nfs/dbraw/zinc/48/52/57/527485257.db2.gz	UETLHVGXZLEBKK-XMMPIXPASA-N	1	1	480.572	3.914	10	0		JHAEMO
CCn1c2ccccc2nc(N2CCC(C(=O)NC[C@H]3CC[N@@H+](Cc4ccc(C)cc4)C3)CC2)c1=O	ZINC000064873729	569641117	/nfs/dbraw/zinc/64/11/17/569641117.db2.gz	SZZOVKGLNWUDKY-HSZRJFAPSA-N	1	1	487.648	3.580	10	0		JHAEMO
Cc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(C(=O)NCc2ccccc2)CC3)cc1	ZINC000034757431	569656890	/nfs/dbraw/zinc/65/68/90/569656890.db2.gz	CRLJDNQTYDEURI-UHFFFAOYSA-N	1	1	472.593	3.597	10	0		JHAEMO
COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NC[C@H]1CCCO1)C2	ZINC000245279539	570061534	/nfs/dbraw/zinc/06/15/34/570061534.db2.gz	HLLITCPWUNKAPZ-GIFXNVAJSA-N	1	1	470.013	3.507	10	0		JHAEMO
COc1cc(C[N@H+]2CCC[C@@H](c3nc(SCCN4CCOCC4)ncc3C)C2)ccc1F	ZINC000020915463	195246105	/nfs/dbraw/zinc/24/61/05/195246105.db2.gz	XLQDSQFLKZZTOV-HXUWFJFHSA-N	1	1	460.619	3.737	10	0		JHAEMO
COCCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COC(C)C	ZINC000036205644	523270489	/nfs/dbraw/zinc/27/04/89/523270489.db2.gz	KMCVAYKABAQMKD-IBGZPJMESA-N	1	1	459.612	3.584	10	0		JHAEMO
COCCC[N@H+](Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COC(C)C	ZINC000036205644	523270494	/nfs/dbraw/zinc/27/04/94/523270494.db2.gz	KMCVAYKABAQMKD-IBGZPJMESA-N	1	1	459.612	3.584	10	0		JHAEMO
Cc1oc(-c2cccc(NC(=O)[C@@H]3CCC[N@H+](C)C3)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2	ZINC000012005041	555883420	/nfs/dbraw/zinc/88/34/20/555883420.db2.gz	FSUJLVNWOVTEEK-GOSISDBHSA-N	1	1	490.560	3.972	10	0		JHAEMO
COc1cc(OC)cc(C(=O)N2CC[NH+]([C@@H](C(=O)N3CCc4ccccc4C3)C3CCCC3)CC2)c1	ZINC000036250598	522846952	/nfs/dbraw/zinc/84/69/52/522846952.db2.gz	GOOOZTNJWKCMHQ-HHHXNRCGSA-N	1	1	491.632	3.605	10	0		JHAEMO
Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@H]([N@@H+]1CCOc3ccc(Cl)cc3C1)C2	ZINC000014743301	527544902	/nfs/dbraw/zinc/54/49/02/527544902.db2.gz	NGKWHGVWEYNJKG-NRFANRHFSA-N	1	1	464.997	3.798	10	0		JHAEMO
Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@H]([N@H+]1CCOc3ccc(Cl)cc3C1)C2	ZINC000014743301	527544905	/nfs/dbraw/zinc/54/49/05/527544905.db2.gz	NGKWHGVWEYNJKG-NRFANRHFSA-N	1	1	464.997	3.798	10	0		JHAEMO
CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[N@H+](C)C[C@H]1F	ZINC000014209414	555734375	/nfs/dbraw/zinc/73/43/75/555734375.db2.gz	MYBGWENAVMIGMM-GIFXNVAJSA-N	1	1	459.512	3.646	10	0	in-vivo	JHAEMO
CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[N@@H+](C)C[C@H]1F	ZINC000014209414	555734377	/nfs/dbraw/zinc/73/43/77/555734377.db2.gz	MYBGWENAVMIGMM-GIFXNVAJSA-N	1	1	459.512	3.646	10	0	in-vivo	JHAEMO
COc1cc(Br)cc(C(=O)NC[C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)c1OC	ZINC000013820623	562997503	/nfs/dbraw/zinc/99/75/03/562997503.db2.gz	OHMIBGFTDCPQGJ-KRWDZBQOSA-N	1	1	451.336	4.000	10	0		JHAEMO
COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnn3cccnc23)CC1	ZINC000012217696	523761713	/nfs/dbraw/zinc/76/17/13/523761713.db2.gz	HWKZTWXUOQKOSB-MHZLTWQESA-N	1	1	498.631	3.736	10	0		JHAEMO
COc1cc(I)cc(C(=O)NC[C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)c1OC	ZINC000026385316	563027016	/nfs/dbraw/zinc/02/70/16/563027016.db2.gz	NTCPWJJOPLDDTG-KRWDZBQOSA-N	1	1	498.336	3.842	10	0		JHAEMO
COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)c1ccco1	ZINC000036312173	569760156	/nfs/dbraw/zinc/76/01/56/569760156.db2.gz	JBQRJBYMRHHNRL-UHFFFAOYSA-N	1	1	456.518	3.504	10	0		JHAEMO
CC[N@H+]1CCC[C@@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1	ZINC000299762877	570174867	/nfs/dbraw/zinc/17/48/67/570174867.db2.gz	CVGIQOPHPRRZBM-IBGZPJMESA-N	1	1	497.665	3.806	10	0		JHAEMO
CCn1c2ccccc2nc(N2CCC(C(=O)NC[C@@H]3CC[N@@H+](Cc4ccc(C)cc4)C3)CC2)c1=O	ZINC000064873726	569641137	/nfs/dbraw/zinc/64/11/37/569641137.db2.gz	SZZOVKGLNWUDKY-QHCPKHFHSA-N	1	1	487.648	3.580	10	0		JHAEMO