smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1N(c2ccc(Cl)c(Cl)c2)CCCN1[C@H](C[NH+]1CCCC1)c1ccccc1	ZINC000000598524	132229021	/nfs/dbraw/zinc/22/90/21/132229021.db2.gz	NPDBPGDSXQAMCB-OAQYLSRUSA-N	1	0	418.368	5.463	1	0		HKAFRO
Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccc(OCC[NH+]2CCCC2)cc1	ZINC000000838695	526353632	/nfs/dbraw/zinc/35/36/32/526353632.db2.gz	HMBSMLATJKWAHH-MHZLTWQESA-N	1	0	414.549	5.019	1	0		HKAFRO
COc1cccc2c(-c3c(O)cc(OC)c4c3C[C@@H](C)[N@H+](C)[C@@H]4C)c(C)cc(OC)c12	ZINC000001635104	291294186	/nfs/dbraw/zinc/29/41/86/291294186.db2.gz	DJKKAJMAHBJDCM-HZPDHXFCSA-N	1	0	421.537	5.484	1	0	biogenic,in-vitro	HKAFRO
CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000002038707	291283401	/nfs/dbraw/zinc/28/34/01/291283401.db2.gz	VPOYXIYUORUTSW-CVKOZZCDSA-N	1	0	402.667	5.442	1	0	biogenic,in-vitro	HKAFRO
CC[N@H+](CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC	ZINC000003785303	581095494	/nfs/dbraw/zinc/09/54/94/581095494.db2.gz	LBJJMNMZFVILMW-UHFFFAOYSA-N	1	0	413.558	5.368	1	0		HKAFRO
CC[N@H+](CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC	ZINC000003785311	581095530	/nfs/dbraw/zinc/09/55/30/581095530.db2.gz	GGFUMRNRAPYKQU-UHFFFAOYSA-N	1	0	408.586	5.561	1	0		HKAFRO
C[N@@H+]1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1	ZINC000003819066	560189714	/nfs/dbraw/zinc/18/97/14/560189714.db2.gz	XPXKFXNVIAOBEI-HKUYNNGSSA-N	1	0	410.867	5.314	1	0	in-vitro	HKAFRO
Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1	ZINC000003826690	132269020	/nfs/dbraw/zinc/26/90/20/132269020.db2.gz	HMBSMLATJKWAHH-HHHXNRCGSA-N	1	0	414.549	5.019	1	0		HKAFRO
O=C(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)N1c2ccccc2Sc2ccc(Cl)cc21	ZINC000005537499	132306604	/nfs/dbraw/zinc/30/66/04/132306604.db2.gz	XEJPICPNWDTWAV-FUHWJXTLSA-N	1	0	412.986	6.124	1	0		HKAFRO
COc1cccc2c1c(OC)cc(C)c2-c1c(O)cc2c(c1OC)[C@@H](C)[NH2+][C@@H](C)C2	ZINC000013359041	291293391	/nfs/dbraw/zinc/29/33/91/291293391.db2.gz	RPYYNECGOSGRFR-LSDHHAIUSA-N	1	0	407.510	5.142	1	0	biogenic,in-vitro	HKAFRO
COc1ccc(-c2c(OC)cc(OC)c3c2C[C@H](C)[NH2+][C@H]3C)c2cc(C)cc(OC)c12	ZINC000013359122	291294371	/nfs/dbraw/zinc/29/43/71/291294371.db2.gz	DVVAMMKTYAWPGW-HOTGVXAUSA-N	1	0	421.537	5.445	1	0	biogenic,in-vitro	HKAFRO
COc1ccc(-c2c(OC)cc(OC)c3c(C)[nH+]c(C)cc32)c2cc(C)cc(OC)c12	ZINC000013359254	291294387	/nfs/dbraw/zinc/29/43/87/291294387.db2.gz	VKVQYSCKFLMXDK-UHFFFAOYSA-N	1	0	417.505	6.015	1	0	biogenic,in-vitro	HKAFRO
CC(=O)CCCCCCCCCC[C@H]1CC[C@@H](OC(=O)c2ccccc2)[C@@H](C)[NH2+]1	ZINC000013384078	291283410	/nfs/dbraw/zinc/28/34/10/291283410.db2.gz	PBWFBFJNCUAIQQ-YFNKSVMNSA-N	1	0	401.591	5.843	1	0	biogenic,in-vitro	HKAFRO
Cc1c(CCOC(=O)C23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1	ZINC000013482719	558534425	/nfs/dbraw/zinc/53/44/25/558534425.db2.gz	NMPIQEMXHYLNAB-JUJAOGAQSA-N	1	0	410.603	5.085	1	0		HKAFRO
Clc1cccc(N2CCN(C3=[NH+]c4cccnc4Nc4ccc(Cl)cc43)CC2)c1	ZINC000013492072	132455945	/nfs/dbraw/zinc/45/59/45/132455945.db2.gz	XLBAJBOGLLSRLX-UHFFFAOYSA-N	1	0	424.335	5.346	1	0		HKAFRO
CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013587849	291283408	/nfs/dbraw/zinc/28/34/08/291283408.db2.gz	DNVZSDMHLPWULM-YPWXQOIPSA-N	1	0	400.651	5.362	1	0	biogenic,in-vitro	HKAFRO
CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013587859	291283403	/nfs/dbraw/zinc/28/34/03/291283403.db2.gz	VPOYXIYUORUTSW-VCJWWASDSA-N	1	0	402.667	5.442	1	0	biogenic,in-vitro	HKAFRO
CC(C)[NH+](CCOc1ccc(C(c2ccc(O)cc2)=C2CCCCC2)cc1)C(C)C	ZINC000013605653	581099163	/nfs/dbraw/zinc/09/91/63/581099163.db2.gz	FDRISEUHVWYNDI-UHFFFAOYSA-N	1	0	407.598	6.656	1	0		HKAFRO
C[NH+]1CCC(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1	ZINC000013607726	536345904	/nfs/dbraw/zinc/34/59/04/536345904.db2.gz	CSCALARMRWAOKB-MHZLTWQESA-N	1	0	416.540	5.493	1	0		HKAFRO
C[NH+]1CCC(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1	ZINC000013607730	536346382	/nfs/dbraw/zinc/34/63/82/536346382.db2.gz	KLHXQTWUUYOBSL-MHZLTWQESA-N	1	0	416.540	5.493	1	0		HKAFRO
C[NH+]1CCC(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1	ZINC000013607733	517944349	/nfs/dbraw/zinc/94/43/49/517944349.db2.gz	WVGGRDFFTPHRGU-MHZLTWQESA-N	1	0	414.549	5.059	1	0		HKAFRO
C[NH+]1CCC(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1	ZINC000013607735	536346172	/nfs/dbraw/zinc/34/61/72/536346172.db2.gz	WVGGRDFFTPHRGU-HHHXNRCGSA-N	1	0	414.549	5.059	1	0		HKAFRO
COc1cc2nccc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC	ZINC000013684331	581097404	/nfs/dbraw/zinc/09/74/04/581097404.db2.gz	KVBWCMRDDFWCKD-UHFFFAOYSA-N	1	0	421.497	5.499	1	0		HKAFRO
COc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)cc3)c2cc1OC	ZINC000013684353	581097431	/nfs/dbraw/zinc/09/74/31/581097431.db2.gz	KVDZJYLUBBYJIX-UHFFFAOYSA-N	1	0	416.433	5.655	1	0		HKAFRO
Cc1c(-c2ccccc2)n(-c2ccccc2)c(=O)n1C1CC[NH+](Cc2ccccc2)CC1	ZINC000013799197	581092270	/nfs/dbraw/zinc/09/22/70/581092270.db2.gz	JICSUTQEGNUBOG-UHFFFAOYSA-N	1	0	423.560	5.452	1	0		HKAFRO
CC(C)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1	ZINC000013834332	581093225	/nfs/dbraw/zinc/09/32/25/581093225.db2.gz	WVUPZIZUIDNXGW-UHFFFAOYSA-N	1	0	423.578	5.826	1	0		HKAFRO
c1ccc(C[NH+]2CCC(CCNc3ccc(-c4ccc5ccccc5c4)nn3)CC2)cc1	ZINC000013863638	581091223	/nfs/dbraw/zinc/09/12/23/581091223.db2.gz	PAVDHAPDTRSOSP-UHFFFAOYSA-N	1	0	422.576	6.011	1	0		HKAFRO
Cc1[nH+]c2cccc(F)c2c(N)c1CSCc1cccc(C(=O)C(F)(F)F)c1	ZINC000013864124	581091646	/nfs/dbraw/zinc/09/16/46/581091646.db2.gz	VPRFBYAXJXJEIV-UHFFFAOYSA-N	1	0	408.420	5.443	1	0		HKAFRO
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4csc5ccccc45)c3)cc12	ZINC000014957839	581091674	/nfs/dbraw/zinc/09/16/74/581091674.db2.gz	YULFZKNFQQGIAT-IBGZPJMESA-N	1	0	414.534	5.097	1	0		HKAFRO
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc5ccccc5c4)c3)cc12	ZINC000014957844	581091682	/nfs/dbraw/zinc/09/16/82/581091682.db2.gz	MERRRAMHGZHLJY-QHCPKHFHSA-N	1	0	408.505	5.035	1	0		HKAFRO
Cc1n[nH]c2ccc(-c3cncc(SC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12	ZINC000014957896	581091694	/nfs/dbraw/zinc/09/16/94/581091694.db2.gz	VTKDDGLPRHAYLO-IBGZPJMESA-N	1	0	413.550	5.077	1	0		HKAFRO
CN1CC[NH+](CCCn2cc(-c3cncc(-c4ccsc4)c3)c3ccccc32)CC1	ZINC000021290203	581095582	/nfs/dbraw/zinc/09/55/82/581095582.db2.gz	FYOYABXHBTZQMB-UHFFFAOYSA-N	1	0	416.594	5.069	1	0		HKAFRO
Cc1ccc([C@H]2Oc3ccccc3N(CCCCC[NH+]3[C@H](C)CCC[C@H]3C)C2=O)cc1	ZINC000027329933	132491088	/nfs/dbraw/zinc/49/10/88/132491088.db2.gz	WKDRRRCCFURGGM-XLGIIRLISA-N	1	0	420.597	5.895	1	0		HKAFRO
C[C@H]1CCC[C@H](C)[NH+]1CCCCCN1c2ccccc2O[C@H](c2ccccc2)C1=O	ZINC000027407848	132491095	/nfs/dbraw/zinc/49/10/95/132491095.db2.gz	BWAAOARPNKBGHD-STWLZBDKSA-N	1	0	406.570	5.587	1	0		HKAFRO
CC(C)CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1ccc2ccccc2c1	ZINC000028524207	581097900	/nfs/dbraw/zinc/09/79/00/581097900.db2.gz	GAOAEFJXSDPDRH-UHFFFAOYSA-N	1	0	423.560	5.966	1	0		HKAFRO
CC(C)C[C@H]1CN(c2cc(-c3ccncc3)c(-c3cccc4ccccc43)nn2)CC[NH2+]1	ZINC000028524537	581095272	/nfs/dbraw/zinc/09/52/72/581095272.db2.gz	KBVXHDANYDKVNW-QFIPXVFZSA-N	1	0	423.564	5.183	1	0		HKAFRO
CC(C)CCN(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C(=O)c1cccc2ccccc21	ZINC000028525486	581097986	/nfs/dbraw/zinc/09/79/86/581097986.db2.gz	MDPNAJSOXUUCRL-UHFFFAOYSA-N	1	0	423.560	5.966	1	0		HKAFRO
Fc1ccc2[nH]cc(CC[NH2+]C[C@@H]3CN(c4ccccc4)c4ccccc4O3)c2c1	ZINC000028571773	132493450	/nfs/dbraw/zinc/49/34/50/132493450.db2.gz	NRBFTMKCXJZQSW-OAQYLSRUSA-N	1	0	401.485	5.038	1	0		HKAFRO
Clc1cnc(Nc2ccc(CC[NH+]3CCCC3)cc2)nc1-c1ccc2cc[nH]c2c1	ZINC000028821341	581095538	/nfs/dbraw/zinc/09/55/38/581095538.db2.gz	RBWPUACOPXHFHA-UHFFFAOYSA-N	1	0	417.944	5.660	1	0		HKAFRO
FC(F)(F)c1ccc2c(c1)N(CCC[NH2+]Cc1ccccc1)c1ccccc1S2	ZINC000028821654	132493996	/nfs/dbraw/zinc/49/39/96/132493996.db2.gz	LNXVJUDAWHXQIA-UHFFFAOYSA-N	1	0	414.496	6.488	1	0		HKAFRO
O=c1[nH]c(C2=C[C@@H]([NH+]3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12	ZINC000028954737	581101277	/nfs/dbraw/zinc/10/12/77/581101277.db2.gz	WGBZFQJXRNSUNB-IBGZPJMESA-N	1	0	405.929	5.002	1	0		HKAFRO
CC[NH+](CC)CCCCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	ZINC000029320620	132495563	/nfs/dbraw/zinc/49/55/63/132495563.db2.gz	IHHWASZRLBOWQR-UHFFFAOYSA-N	1	0	402.991	6.372	1	0		HKAFRO
Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3ccco3)cc12	ZINC000035969548	581091581	/nfs/dbraw/zinc/09/15/81/581091581.db2.gz	BMZLSZWHTJZVBV-FQEVSTJZSA-N	1	0	424.504	5.142	1	0		HKAFRO
Cc1nc2cc(-c3ccccc3Cl)nn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+]	ZINC000038268698	581093297	/nfs/dbraw/zinc/09/32/97/581093297.db2.gz	UJJPXBKJLGYILX-UHFFFAOYSA-N	1	0	417.727	5.791	1	0		HKAFRO
CSc1nc(-c2ccnc(NCCc3cccs3)c2)c(-c2ccc(F)cc2)[nH]1	ZINC000040412196	581098449	/nfs/dbraw/zinc/09/84/49/581098449.db2.gz	PNFHYGOAHZSEER-UHFFFAOYSA-N	1	0	410.543	5.716	1	0		HKAFRO
CSc1nc(-c2ccnc(NC[C@H](C)c3ccccc3)c2)c(-c2ccc(F)cc2)[nH]1	ZINC000040429852	581098443	/nfs/dbraw/zinc/09/84/43/581098443.db2.gz	WRAPVPKBUIEDNY-INIZCTEOSA-N	1	0	418.541	6.215	1	0		HKAFRO
CSc1nc(-c2ccnc(NC[C@@H](C)c3ccccc3)c2)c(-c2ccc(F)cc2)[nH]1	ZINC000040429854	581098338	/nfs/dbraw/zinc/09/83/38/581098338.db2.gz	WRAPVPKBUIEDNY-MRXNPFEDSA-N	1	0	418.541	6.215	1	0		HKAFRO
CSc1nc(-c2ccnc(N[C@@H]3CCc4ccccc43)c2)c(-c2ccc(F)cc2)[nH]1	ZINC000040430810	581098454	/nfs/dbraw/zinc/09/84/54/581098454.db2.gz	PBUYEKLDYWMODR-HXUWFJFHSA-N	1	0	416.525	6.099	1	0		HKAFRO
CSc1nc(-c2ccnc(N[C@H]3CCc4ccccc43)c2)c(-c2ccc(F)cc2)[nH]1	ZINC000040430813	581098436	/nfs/dbraw/zinc/09/84/36/581098436.db2.gz	PBUYEKLDYWMODR-FQEVSTJZSA-N	1	0	416.525	6.099	1	0		HKAFRO
COc1cccc2cc(C)c(-c3c(O)cc4c(c3OC)[C@@H](C)[N@@H+](C)[C@@H](C)C4)c(O)c21	ZINC000040874580	291293386	/nfs/dbraw/zinc/29/33/86/291293386.db2.gz	UKOYLRKCEGOLOJ-LSDHHAIUSA-N	1	0	407.510	5.181	1	0	biogenic,in-vitro	HKAFRO
CSc1nc(-c2ccnc(N[C@H](C)C3CCCCC3)c2)c(-c2ccc(F)cc2)[nH]1	ZINC000040934336	581098351	/nfs/dbraw/zinc/09/83/51/581098351.db2.gz	CWKBMMKCFAOXDL-OAHLLOKOSA-N	1	0	410.562	6.380	1	0		HKAFRO
C[C@]12C[C@H](C[C@H](c3ccccc3)C1)[N@H+](CCN1CCN(c3cccc(Cl)c3)C1=O)C2	ZINC000043021136	581092143	/nfs/dbraw/zinc/09/21/43/581092143.db2.gz	NNCTXKNNQUMOPC-GRYUFTJMSA-N	1	0	423.988	5.240	1	0		HKAFRO
C[C@]12C[C@H](C[C@@H](c3ccccc3)C1)[N@H+](CCN1CCN(c3cccc(Cl)c3)C1=O)C2	ZINC000045231441	581092253	/nfs/dbraw/zinc/09/22/53/581092253.db2.gz	NNCTXKNNQUMOPC-JHMXWDHMSA-N	1	0	423.988	5.240	1	0		HKAFRO
CCc1ncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1	ZINC000045284053	581091915	/nfs/dbraw/zinc/09/19/15/581091915.db2.gz	OEHOCIQYICKICV-QFIPXVFZSA-N	1	0	422.532	5.289	1	0		HKAFRO
Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3ccoc3)cc12	ZINC000045351201	581091690	/nfs/dbraw/zinc/09/16/90/581091690.db2.gz	FWGNLCUYKHRQFM-NRFANRHFSA-N	1	0	424.504	5.142	1	0		HKAFRO
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](C)C[NH2+]2	ZINC000069482023	290717976	/nfs/dbraw/zinc/71/79/76/290717976.db2.gz	KWVISVAMQJWJSZ-KBSWHZDDSA-N	1	0	413.646	5.287	1	0	biogenic,in-vitro	HKAFRO
CC[C@@]12CCC[N@@H+]3CC[C@]4(c5ccc(OC)c(O)c5N(c5ccccc5)[C@@H]4CC1)[C@H]32	ZINC000069482266	291292457	/nfs/dbraw/zinc/29/24/57/291292457.db2.gz	JTXSASOKPOYSFV-JLZPKONASA-N	1	0	404.554	5.217	1	0	biogenic,in-vitro	HKAFRO
C[C@@]12CCC[C@@H]3C[C@@]([C@@H]4C[C@H](Cc5ccc(N)nc5)CC5(CCCC5)C4)(C[C@@H]([NH3+])[C@@H]31)O2	ZINC000085543215	291295867	/nfs/dbraw/zinc/29/58/67/291295867.db2.gz	XVWCVNLEKPCASR-SLWIZVOASA-N	1	0	423.645	5.248	1	0	biogenic,in-vitro	HKAFRO
C[C@]1(C2CCCCC2)O[C@@]2([C@H]3CCC[C@H](Cc4ccc(N)nc4)C3)CC[C@@H]1[C@@H]([NH3+])C2	ZINC000085543277	291296844	/nfs/dbraw/zinc/29/68/44/291296844.db2.gz	GUPREHWSCHTEKF-PDYIAHLQSA-N	1	0	411.634	5.248	1	0	biogenic,in-vitro	HKAFRO
C[C@]1(C2CCCCC2)O[C@@]2([C@H]3CCC[C@@H](Cc4ccc(O)cc4)C3)CC[C@@H]1[C@H]([NH3+])C2	ZINC000085543288	291296814	/nfs/dbraw/zinc/29/68/14/291296814.db2.gz	TZZKJBXWDRLWGL-ZEPRMPBESA-N	1	0	411.630	5.977	1	0	biogenic,in-vitro	HKAFRO
CC(C)CC[C@@H]1C[C@@H](Cc2ccc(N)nc2)C[C@@H]([C@]23CC[C@H]([C@H]([NH3+])C2)C(C)(C)O3)C1	ZINC000085543296	291288469	/nfs/dbraw/zinc/28/84/69/291288469.db2.gz	UTEGCQVUERHPEW-NLTVHONMSA-N	1	0	413.650	5.350	1	0	biogenic,in-vitro	HKAFRO
CC(C)CC[C@H]1C[C@H](Cc2ccc(O)cc2)C[C@@H]([C@]23CC[C@H]([C@H]([NH3+])C2)C(C)(C)O3)C1	ZINC000085543299	291288083	/nfs/dbraw/zinc/28/80/83/291288083.db2.gz	KHUUTQFLJGKBMD-CHSMBGCXSA-N	1	0	413.646	6.078	1	0	biogenic,in-vitro	HKAFRO
CCCCC[C@@H]1C[C@H]2[C@@H]([NH2+]C)CC[C@@]34C[C@]2(C1)[C@@H]3[C@@H](O)C[C@]1(C)CCC[C@@]4(O)C1	ZINC000085547569	291291764	/nfs/dbraw/zinc/29/17/64/291291764.db2.gz	JEJWGRWLISTUJH-AXZYDQJLSA-N	1	0	403.651	5.043	1	0	biogenic,in-vitro	HKAFRO
CCCCC[C@@H]1C[C@H]2[C@H]([NH2+]C)CC[C@@]34[C@@H](C[C@]23C1)[C@@]1(O)CCC[C@](C)(C1)C[C@@H]4O	ZINC000085547580	291291778	/nfs/dbraw/zinc/29/17/78/291291778.db2.gz	TZHRSSAYNMUCJN-LHKDSFIJSA-N	1	0	403.651	5.043	1	0	biogenic,in-vitro	HKAFRO
CC1=C2C[C@@]34[C@H]5CC[C@@H](C6=CCC7=C6[C@H]3[N@@H+]3C[C@@]36CCC[C@H]6C7)[C@]4(C)[C@]2(CC1)[C@H](C)C5	ZINC000085548172	291290055	/nfs/dbraw/zinc/29/00/55/291290055.db2.gz	ALLKUGHSKORXDO-OCSSWFJUSA-N	1	0	413.649	6.813	1	0	biogenic,in-vitro	HKAFRO
CC1=C2C[C@@]34CC[C@H]5CCC[C@@H](C6=CCC7=C6[C@@H]3[N@@H+]3C[C@]36CCC[C@@H]6C7)[C@]4(C)[C@@]25CC1	ZINC000085548190	291289721	/nfs/dbraw/zinc/28/97/21/291289721.db2.gz	OGBNNUCMJFMTRR-UWIQKGHMSA-N	1	0	413.649	6.957	1	0	biogenic,in-vitro	HKAFRO
COc1cccc2c(-c3c(OC)cc(OC)c4c3C[C@H](C)[N@H+](C)[C@@H]4C)ccc(OC)c12	ZINC000095486019	291294379	/nfs/dbraw/zinc/29/43/79/291294379.db2.gz	JTWIKSOWCMKKAL-JKSUJKDBSA-N	1	0	421.537	5.479	1	0	biogenic,in-vitro	HKAFRO
COc1cccc2cc(C)c(-c3c(OC)cc4cc(C)[nH+]c(C)c4c3OC)c(O)c21	ZINC000095486218	291294775	/nfs/dbraw/zinc/29/47/75/291294775.db2.gz	JHNOOQUNOVQXIS-UHFFFAOYSA-N	1	0	403.478	5.712	1	0	biogenic,in-vitro	HKAFRO
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@H](C)C[NH2+]2	ZINC000095919058	291296231	/nfs/dbraw/zinc/29/62/31/291296231.db2.gz	XYNPYHXGMWJBLV-IESVHSLQSA-N	1	0	415.662	5.367	1	0	biogenic,in-vitro	HKAFRO
C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)C[NH2+]2	ZINC000118936874	571845469	/nfs/dbraw/zinc/84/54/69/571845469.db2.gz	VCYNHQOAZQMPOJ-WZVZKQHUSA-N	1	0	413.646	5.575	1	0	endogenous,in-man	HKAFRO
C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)C[NH2+]2	ZINC000118936875	571845482	/nfs/dbraw/zinc/84/54/82/571845482.db2.gz	VCYNHQOAZQMPOJ-AYSYCMHASA-N	1	0	413.646	5.575	1	0	endogenous,in-man	HKAFRO
C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)C[NH2+]2	ZINC000118936876	571845487	/nfs/dbraw/zinc/84/54/87/571845487.db2.gz	VCYNHQOAZQMPOJ-KRGNGILBSA-N	1	0	413.646	5.575	1	0	endogenous,in-man	HKAFRO
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)C[NH2+]2	ZINC000118936877	571845527	/nfs/dbraw/zinc/84/55/27/571845527.db2.gz	VCYNHQOAZQMPOJ-SJZQINDMSA-N	1	0	413.646	5.575	1	0	endogenous,in-man	HKAFRO
CC[C@@H](C)[C@H]([NH3+])CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1	ZINC000299871916	602207315	/nfs/dbraw/zinc/20/73/15/602207315.db2.gz	ZLMBOBBDZNNAHD-CBTSXZFNSA-N	1	0	412.577	5.864	1	0		HKAFRO
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[NH2+]Cc3c[nH]c4ccccc34)CCC[C@]21C	ZINC000004475393	557557165	/nfs/dbraw/zinc/55/71/65/557557165.db2.gz	WAWPYSHDONJSJL-YTCPBCGMSA-N	1	0	414.637	7.091	2	0		HKAFRO
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[NH2+]Cc3ccc4c(c3)OCO4)CCC[C@]21C	ZINC000005242782	557641320	/nfs/dbraw/zinc/64/13/20/557641320.db2.gz	YOOJEFRMLLOATM-HZFUHODCSA-N	1	0	419.609	6.339	2	0		HKAFRO
C[C@H]1CCC2=C(C1)[C@@](O)(C(F)(F)F)N(c1nc(-c3ccc(Cl)cc3)cs1)[NH2+]2	ZINC000005275004	560625631	/nfs/dbraw/zinc/62/56/31/560625631.db2.gz	TUYBBCIRRSHTAP-MNRXQERYSA-N	1	0	415.868	5.327	2	0		HKAFRO
C[C@H]1CCC2=C(C1)[C@](O)(C(F)(F)F)N(c1nc(-c3ccc(Cl)cc3)cs1)[NH2+]2	ZINC000005275006	560625625	/nfs/dbraw/zinc/62/56/25/560625625.db2.gz	TUYBBCIRRSHTAP-GDKCJGSASA-N	1	0	415.868	5.327	2	0		HKAFRO
CC(=CC[n+]1cn(C)c2c1ncnc2N)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21	ZINC000008584444	560209592	/nfs/dbraw/zinc/20/95/92/560209592.db2.gz	NALGSOQQUZLOIK-FGOPRVDBSA-N	1	0	422.641	5.363	3	0	in-vitro	HKAFRO
CC(=CC[n+]1cn(C)c2c1ncnc2N)CC[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)CC[C@@H]1C	ZINC000008584445	560209604	/nfs/dbraw/zinc/20/96/04/560209604.db2.gz	NALGSOQQUZLOIK-WEPWVEHGSA-N	1	0	422.641	5.363	3	0	in-vitro	HKAFRO
CC(=CC[n+]1cn(C)c2c1ncnc2N)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@H]12	ZINC000008584446	560209602	/nfs/dbraw/zinc/20/96/02/560209602.db2.gz	NALGSOQQUZLOIK-MFPJZMNZSA-N	1	0	422.641	5.363	3	0	in-vitro	HKAFRO
CC(=CC[n+]1cn(C)c2c1ncnc2N)CC[C@]1(C)[C@H]2CCC=C(C)[C@@]2(C)CC[C@@H]1C	ZINC000008584447	560209586	/nfs/dbraw/zinc/20/95/86/560209586.db2.gz	NALGSOQQUZLOIK-RNRIIRSQSA-N	1	0	422.641	5.363	3	0	in-vitro	HKAFRO
C/C(=C\C[n+]1cn(C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12	ZINC000014415365	560221229	/nfs/dbraw/zinc/22/12/29/560221229.db2.gz	YCSGSEAQYPDNAQ-OQSFTRQDSA-N	1	0	422.641	5.363	3	0	in-vitro	HKAFRO
C/C(=C\C[n+]1cn(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12	ZINC000014415368	560221262	/nfs/dbraw/zinc/22/12/62/560221262.db2.gz	YCSGSEAQYPDNAQ-IGDBSQNJSA-N	1	0	422.641	5.363	3	0	in-vitro	HKAFRO