smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	ZINC000004813148	559069613	/nfs/dbraw/zinc/06/96/13/559069613.db2.gz	SJWNHNFXXFQFTJ-WSDLNYQXSA-N	0	1	404.430	1.634	50	30		HDEAMN
COc1cc(CN2CCC(C)(C#N)CC2)ccc1OC[C@H](O)CN1CCOCC1	ZINC000095503132	559082730	/nfs/dbraw/zinc/08/27/30/559082730.db2.gz	SEMYLWFLKXQSER-LJQANCHMSA-N	0	1	403.523	1.893	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OCC)C2)c1=O	ZINC000101764811	560801048	/nfs/dbraw/zinc/80/10/48/560801048.db2.gz	FAMURWCYSHGVFF-OAHLLOKOSA-N	0	1	412.446	1.915	50	30		HDEAMN
Cc1ncc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1	ZINC000102742903	560823683	/nfs/dbraw/zinc/82/36/83/560823683.db2.gz	CLLCIRNLWCRLED-YDJIHCHBSA-N	0	1	422.485	1.847	50	30		HDEAMN
C#CCNC(=O)[C@H](C)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1	ZINC000095443373	568611220	/nfs/dbraw/zinc/61/12/20/568611220.db2.gz	QXVTVLMMXNQKGM-KSZLIROESA-N	0	1	420.554	1.352	50	30		HDEAMN
C=CCN1C(=O)NC(=O)C(=C2C[C@@H](c3ccc(OC)c(OC)c3)N(C(C)=O)N2)C1=O	ZINC000017028715	569016976	/nfs/dbraw/zinc/01/69/76/569016976.db2.gz	HVBBUFILXKLVGJ-ZSRMJVKVSA-N	0	1	414.418	1.861	50	30		HDEAMN
N#C[C@@H]1CN(C(=O)c2c[nH]c3ccc(I)cc3c2=O)CCO1	ZINC000089807299	569266225	/nfs/dbraw/zinc/26/62/25/569266225.db2.gz	VYGSAMPMTBVWHP-SNVBAGLBSA-N	0	1	409.183	1.497	50	30		HDEAMN
C/C(Cl)=C/Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000071787266	569283291	/nfs/dbraw/zinc/28/32/91/569283291.db2.gz	XPWCVNPKXNPAAT-ZKRKXYIJSA-N	0	1	402.842	1.728	50	30		HDEAMN
CO/N=C\[C@H]1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O	ZINC000012950158	569405116	/nfs/dbraw/zinc/40/51/16/569405116.db2.gz	CGZLQFKQGSZWHI-SLYXBFKMSA-N	0	1	407.736	1.493	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccc(O)cc3O)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000009057724	571216838	/nfs/dbraw/zinc/21/68/38/571216838.db2.gz	DVWPXTSVNYEWEQ-SSDVNMTOSA-N	0	1	420.429	1.339	50	30		HDEAMN
Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(C#N)c2)c(C)n1C	ZINC000009685227	571279838	/nfs/dbraw/zinc/27/98/38/571279838.db2.gz	BPBYFDQSCCHPDN-UHFFFAOYSA-N	0	1	402.476	1.787	50	30		HDEAMN
S=C(NC[C@@H]1CCCO1)N/N=C1\C2CN3CC1(Cc1ccccc1)C[N@@H+](C2)CC3	ZINC000022862638	526384129	/nfs/dbraw/zinc/38/41/29/526384129.db2.gz	GYZRKHBILYGCGK-XGZFKDBJSA-N	0	1	413.591	1.476	50	30		HDEAMN
Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	ZINC000013735980	558861499	/nfs/dbraw/zinc/86/14/99/558861499.db2.gz	SSWXWIJCWIRGBN-IBGZPJMESA-N	0	1	410.474	1.937	50	30		HDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c1C	ZINC000102532191	560813559	/nfs/dbraw/zinc/81/35/59/560813559.db2.gz	HFIYSYXYQLMIOY-PQMNFKMDSA-N	0	1	415.446	1.994	50	30		HDEAMN
C=CCn1c(N2CCN(Cc3cc(C)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004316460	568962093	/nfs/dbraw/zinc/96/20/93/568962093.db2.gz	RAGQZLGROCFPBU-UHFFFAOYSA-N	0	1	408.506	1.548	50	30		HDEAMN
Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C	ZINC000008559866	571081168	/nfs/dbraw/zinc/08/11/68/571081168.db2.gz	BPBNNNMFDNCYEG-FOKLQQMPSA-N	0	1	407.409	1.462	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccc([N+](=O)[O-])cc3)n(Cc3ccccc3)c2c(=O)[nH]c1=O	ZINC000033909280	527120938	/nfs/dbraw/zinc/12/09/38/527120938.db2.gz	XICAPHBCWRUELI-NHDPSOOVSA-N	0	1	419.401	1.826	50	30		HDEAMN
CCCCCCn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004312676	568961080	/nfs/dbraw/zinc/96/10/80/568961080.db2.gz	IYXUOCCGDCOAGK-RGVLZGJSSA-N	0	1	400.439	1.861	50	30		HDEAMN
C=CCOC(=O)c1c(C)n(S(C)(=O)=O)c2cc(OC)c(NS(C)(=O)=O)cc21	ZINC000006142924	569014365	/nfs/dbraw/zinc/01/43/65/569014365.db2.gz	ZGXFUANVQGCVCQ-UHFFFAOYSA-N	0	1	416.477	1.480	50	30		HDEAMN
C=CCN1C(=O)NC(=O)C(=C(CC)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020292621	569018762	/nfs/dbraw/zinc/01/87/62/569018762.db2.gz	ZKXCXXYTMOLFKN-XMGGNUPJSA-N	0	1	424.457	1.770	50	30		HDEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O	ZINC000217590362	569038895	/nfs/dbraw/zinc/03/88/95/569038895.db2.gz	IINZGVRPGZAYQZ-CWMLTSOLSA-N	0	1	401.466	1.860	50	30		HDEAMN
Cc1cc(C)nc(N=C(NC=C2C(=O)NC(=O)NC2=O)Nc2ccc(Cl)cc2)n1	ZINC000002826631	569278156	/nfs/dbraw/zinc/27/81/56/569278156.db2.gz	XXVVYAXOWBNOGC-UHFFFAOYSA-N	0	1	413.825	1.686	50	30		HDEAMN
C#CCOC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000022805078	518312739	/nfs/dbraw/zinc/31/27/39/518312739.db2.gz	DLNFAJHHGORMDU-LJQANCHMSA-N	0	1	421.497	1.064	50	30		HDEAMN
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc3c(c2)OCCO3)[n-]c1=O	ZINC000020064249	520715104	/nfs/dbraw/zinc/71/51/04/520715104.db2.gz	QBQWIMZLMPJTJE-UHFFFAOYSA-N	0	1	401.423	1.404	50	30		HDEAMN
Cc1ccc(Cn2c(NN=Cc3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000004811660	559069290	/nfs/dbraw/zinc/06/92/90/559069290.db2.gz	CFDIKCMEBOZCBH-FSJBWODESA-N	0	1	418.457	1.942	50	30		HDEAMN
Cc1ccc(Cn2c(NN=Cc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000005054436	559239068	/nfs/dbraw/zinc/23/90/68/559239068.db2.gz	VAQJYVHCQJBCHT-FSJBWODESA-N	0	1	403.446	1.631	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(OCC)cc3)C2)c1=O	ZINC000101764720	560801084	/nfs/dbraw/zinc/80/10/84/560801084.db2.gz	KXGSCTDZLZKKBU-INIZCTEOSA-N	0	1	412.446	1.915	50	30		HDEAMN
COc1ccc(-n2c(O)c(C=Nc3ccc(N4CCOCC4)cc3)c(=O)[nH]c2=O)cc1	ZINC000102549687	560814782	/nfs/dbraw/zinc/81/47/82/560814782.db2.gz	VJBRKVJZLFBHCJ-OEAKJJBVSA-N	0	1	422.441	1.827	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	ZINC000020192016	568593466	/nfs/dbraw/zinc/59/34/66/568593466.db2.gz	XADJLQNUIUTWTI-LJQANCHMSA-N	0	1	409.442	1.993	50	30		HDEAMN
COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	ZINC000254520461	568722644	/nfs/dbraw/zinc/72/26/44/568722644.db2.gz	OCUQRJMLFDUGCS-UHFFFAOYSA-N	0	1	421.255	1.188	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	ZINC000005799876	568735479	/nfs/dbraw/zinc/73/54/79/568735479.db2.gz	WQCURNUVUUFQQP-LFVOPCPISA-N	0	1	409.442	1.836	50	30		HDEAMN
C#CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)C1=O	ZINC000524732549	569213223	/nfs/dbraw/zinc/21/32/23/569213223.db2.gz	OVWXTBAPYVOKMC-JOCHJYFZSA-N	0	1	424.424	1.455	50	30		HDEAMN
Cc1[nH]c(=O)[nH]c(=O)c1C=NN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	ZINC000013727373	558584922	/nfs/dbraw/zinc/58/49/22/558584922.db2.gz	PYGZFCISMGVEKU-QPSGOUHRSA-N	0	1	408.443	1.041	50	30		HDEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	ZINC000013690150	558855360	/nfs/dbraw/zinc/85/53/60/558855360.db2.gz	JNOCMEACWNXXRQ-HXUWFJFHSA-N	0	1	424.501	1.947	50	30		HDEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2cccnc2)cc1	ZINC000102896459	560834870	/nfs/dbraw/zinc/83/48/70/560834870.db2.gz	YMNWTBBVVPZAPX-WOOAAIBNSA-N	0	1	412.442	1.911	50	30		HDEAMN
CCCCCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000019367494	569420477	/nfs/dbraw/zinc/42/04/77/569420477.db2.gz	VLNDZHAXICSIIH-UHFFFAOYSA-N	0	1	404.559	1.542	50	30		HDEAMN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000102563014	559151173	/nfs/dbraw/zinc/15/11/73/559151173.db2.gz	WMIJSAGZOZZEFK-OWCSCZDJSA-N	0	1	404.375	1.565	50	30		HDEAMN
N#CCCN1CCN(c2c(=O)c(=O)c2NC2CCN(Cc3ccccc3)CC2)CC1	ZINC000101696212	560798222	/nfs/dbraw/zinc/79/82/22/560798222.db2.gz	IPWIVTXLHXDHPB-UHFFFAOYSA-N	0	1	407.518	1.395	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(OCC)cc3)C2)c1=O	ZINC000101764723	560801072	/nfs/dbraw/zinc/80/10/72/560801072.db2.gz	KXGSCTDZLZKKBU-MRXNPFEDSA-N	0	1	412.446	1.915	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(C)C)cc3)C2)c1=O	ZINC000101764773	560801096	/nfs/dbraw/zinc/80/10/96/560801096.db2.gz	KOIBPJDUHZLQJS-MRXNPFEDSA-N	0	1	411.462	1.582	50	30		HDEAMN
C=C(C)Cn1c(N2CCN(Cc3cc(C)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004316480	568962040	/nfs/dbraw/zinc/96/20/40/568962040.db2.gz	OSJCWEXQMVDTCJ-UHFFFAOYSA-N	0	1	422.533	1.938	50	30		HDEAMN
C=C(C)Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)c(C)n32)n(C)c1=O	ZINC000020062002	569018583	/nfs/dbraw/zinc/01/85/83/569018583.db2.gz	MHZSHXBDHXJEHU-UHFFFAOYSA-N	0	1	414.510	1.065	50	30		HDEAMN
Cn1c(NN=Cc2ccncc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	ZINC000009464848	571260853	/nfs/dbraw/zinc/26/08/53/571260853.db2.gz	AVRRXFXOGPDQQL-FOKLQQMPSA-N	0	1	423.864	1.976	50	30		HDEAMN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000102563009	559151134	/nfs/dbraw/zinc/15/11/34/559151134.db2.gz	WMIJSAGZOZZEFK-KPCOEVGBSA-N	0	1	404.375	1.565	50	30		HDEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccn2)cc1	ZINC000102584960	560817116	/nfs/dbraw/zinc/81/71/16/560817116.db2.gz	SCZNUAJCCFDMJO-LFVOPCPISA-N	0	1	412.442	1.911	50	30		HDEAMN
COC(=O)c1ccsc1N1CC[C@@H](N(C)CCCc2[nH]nc(N)c2C#N)C1=O	ZINC000089346077	569058640	/nfs/dbraw/zinc/05/86/40/569058640.db2.gz	BTMSYGKFPHNWEQ-CQSZACIVSA-N	0	1	402.480	1.382	50	30		HDEAMN
Cc1ccc(Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000005356576	557646649	/nfs/dbraw/zinc/64/66/49/557646649.db2.gz	SRPQMBRZPMURFQ-LSHDLFTRSA-N	0	1	420.429	1.637	50	30		HDEAMN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000017082817	558815132	/nfs/dbraw/zinc/81/51/32/558815132.db2.gz	WMIJSAGZOZZEFK-FFIJEWMLSA-N	0	1	404.375	1.565	50	30		HDEAMN
CS(=O)(=O)NC1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	ZINC000014250493	559161935	/nfs/dbraw/zinc/16/19/35/559161935.db2.gz	UMOHILDMOJUXIP-UHFFFAOYSA-N	0	1	410.565	1.841	50	30		HDEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	ZINC000104195240	560849698	/nfs/dbraw/zinc/84/96/98/560849698.db2.gz	VXRJVNSRAQFJCD-LFVOPCPISA-N	0	1	411.433	1.975	50	30		HDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](C)O)C1=O)O2	ZINC000253409793	569366362	/nfs/dbraw/zinc/36/63/62/569366362.db2.gz	MKWRJUDSHLVUAW-GXAKBHBNSA-N	0	1	401.415	1.539	50	30	biogenic	HDEAMN
CC(C)n1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009192873	571235719	/nfs/dbraw/zinc/23/57/19/571235719.db2.gz	VOZIYROZYAIKLJ-CNHKJKLMSA-N	0	1	421.255	1.918	50	30		HDEAMN
CCN1CCN(c2c(/C=C3\SC(=S)N(C)C3=O)c(C)c(C#N)c(=O)n2C)CC1	ZINC000012903064	132368336	/nfs/dbraw/zinc/36/83/36/132368336.db2.gz	CWTZHDBIWLPWRK-GDNBJRDFSA-N	0	1	417.560	1.538	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(CCOc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005356345	557646756	/nfs/dbraw/zinc/64/67/56/557646756.db2.gz	OUBKERPPWSQRTH-LPYMAVHISA-N	0	1	420.429	1.654	50	30		HDEAMN
Cn1c2nc(NN=Cc3cccnc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000006553958	557707587	/nfs/dbraw/zinc/70/75/87/557707587.db2.gz	YGKGNMPNEIIHIT-OEAKJJBVSA-N	0	1	403.446	1.517	50	30		HDEAMN
C/C(Cl)=C\Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000013230654	558527490	/nfs/dbraw/zinc/52/74/90/558527490.db2.gz	PPTYIGKHTOOGDJ-CNBQOGPHSA-N	0	1	417.813	1.920	50	30		HDEAMN
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C#N)c1	ZINC000011906433	559266738	/nfs/dbraw/zinc/26/67/38/559266738.db2.gz	SXRJTESNXHEOQA-UHFFFAOYSA-N	0	1	421.456	1.434	50	30		HDEAMN
N#Cc1cccc(NS(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)c1	ZINC000085808851	568442464	/nfs/dbraw/zinc/44/24/64/568442464.db2.gz	MGQZBVBJLAUDDD-UHFFFAOYSA-N	0	1	412.431	1.973	50	30		HDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](C)CO)C1=O)O2	ZINC000263584869	568878276	/nfs/dbraw/zinc/87/82/76/568878276.db2.gz	BRVZONRXRINYIX-XDWPYRDQSA-N	0	1	401.415	1.539	50	30	biogenic	HDEAMN
C=CCn1nc(C)c(CN2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1C	ZINC000095521957	568936308	/nfs/dbraw/zinc/93/63/08/568936308.db2.gz	LEULXCZQAPLEQT-CTNGQTDRSA-N	0	1	403.571	1.989	50	30		HDEAMN
C=C(C)Cn1c(N2CCN(Cc3ccc(C)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004316479	568962210	/nfs/dbraw/zinc/96/22/10/568962210.db2.gz	JLQRHCJVWSYTIG-UHFFFAOYSA-N	0	1	408.506	1.630	50	30		HDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCO)C1=O)O2	ZINC000253407044	569366150	/nfs/dbraw/zinc/36/61/50/569366150.db2.gz	JMPDRRXDKWDBFQ-OQHXPNFOSA-N	0	1	401.415	1.541	50	30	biogenic	HDEAMN
Cn1c(NN=Cc2ccncc2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C	ZINC000008559869	571081268	/nfs/dbraw/zinc/08/12/68/571081268.db2.gz	XHKUKGWWCFPZEB-FOKLQQMPSA-N	0	1	407.409	1.462	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccccc3OCC)C2)c1=O	ZINC000101764806	560801077	/nfs/dbraw/zinc/80/10/77/560801077.db2.gz	FAMURWCYSHGVFF-HNNXBMFYSA-N	0	1	412.446	1.915	50	30		HDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c1C	ZINC000102532185	560813396	/nfs/dbraw/zinc/81/33/96/560813396.db2.gz	HFIYSYXYQLMIOY-XMGGNUPJSA-N	0	1	415.446	1.994	50	30		HDEAMN
Cc1ncc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1	ZINC000102742901	560823676	/nfs/dbraw/zinc/82/36/76/560823676.db2.gz	CLLCIRNLWCRLED-NHFXJNLRSA-N	0	1	422.485	1.847	50	30		HDEAMN
COc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)ccc1O	ZINC000102883782	560833976	/nfs/dbraw/zinc/83/39/76/560833976.db2.gz	SDSQVMOJDYZDBZ-WOOAAIBNSA-N	0	1	410.426	1.959	50	30		HDEAMN
COc1ccc([C@@H](CC(=O)NCC#N)c2c(O)cc(C)oc2=O)c(OC)c1OC	ZINC000263585677	568878668	/nfs/dbraw/zinc/87/86/68/568878668.db2.gz	LHKQMDXSZOAVHX-CYBMUJFWSA-N	0	1	402.403	1.841	50	30	biogenic	HDEAMN
C=CCN1CCN(CC2=NC(=O)N[C@@H](c3ccccc3OCC)C2C(=O)OC)CC1	ZINC000067287918	571065848	/nfs/dbraw/zinc/06/58/48/571065848.db2.gz	LZBISGAISXGVMG-FQEVSTJZSA-N	0	1	414.506	1.670	50	30		HDEAMN
Cn1c2nc(NN=Cc3cccnc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000004469712	571310630	/nfs/dbraw/zinc/31/06/30/571310630.db2.gz	FAHZCTMGMXSWEY-FOKLQQMPSA-N	0	1	423.864	1.976	50	30		HDEAMN
N#CC(C(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc2ccccc2[nH]1	ZINC000035855323	526489746	/nfs/dbraw/zinc/48/97/46/526489746.db2.gz	PEBKMHYZJMZOFI-KRWDZBQOSA-N	0	1	423.498	1.746	50	30		HDEAMN
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc(F)cc2)CC1	ZINC000022796048	557822824	/nfs/dbraw/zinc/82/28/24/557822824.db2.gz	QXTKSASYAKJALG-HXUWFJFHSA-N	0	1	409.465	1.741	50	30		HDEAMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCO)cc1	ZINC000102705974	560820681	/nfs/dbraw/zinc/82/06/81/560820681.db2.gz	OMMLTKZFOMCMBB-GHNGSUTGSA-N	0	1	411.410	1.896	50	30		HDEAMN
COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1	ZINC000225683720	568778843	/nfs/dbraw/zinc/77/88/43/568778843.db2.gz	YOYLDNLWSWTTDC-UHFFFAOYSA-N	0	1	402.410	1.605	50	30		HDEAMN
N#CCCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1	ZINC000003188083	568860470	/nfs/dbraw/zinc/86/04/70/568860470.db2.gz	GFQFQWMAJAZTCE-UHFFFAOYSA-N	0	1	414.219	1.976	50	30		HDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)CO)C1=O)O2	ZINC000263584868	568878375	/nfs/dbraw/zinc/87/83/75/568878375.db2.gz	BRVZONRXRINYIX-GXAKBHBNSA-N	0	1	401.415	1.539	50	30	biogenic	HDEAMN
C#CCNC(=O)[C@H](C)N1CCC[C@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1	ZINC000252477581	569288590	/nfs/dbraw/zinc/28/85/90/569288590.db2.gz	QXVTVLMMXNQKGM-RCCFBDPRSA-N	0	1	420.554	1.352	50	30		HDEAMN
CCc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)n[nH]1	ZINC000011715152	522130594	/nfs/dbraw/zinc/13/05/94/522130594.db2.gz	LVXWIBJUPYUAFJ-UHFFFAOYSA-N	0	1	408.509	1.569	50	30		HDEAMN
CCc1n[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)n1	ZINC000011715152	522130602	/nfs/dbraw/zinc/13/06/02/522130602.db2.gz	LVXWIBJUPYUAFJ-UHFFFAOYSA-N	0	1	408.509	1.569	50	30		HDEAMN
S=C(NC[C@H]1CCCO1)N/N=C1\C2CN3CC1(Cc1ccccc1)C[N@@H+](C2)CC3	ZINC000027571138	526383703	/nfs/dbraw/zinc/38/37/03/526383703.db2.gz	GYZRKHBILYGCGK-HYOQYIMFSA-N	0	1	413.591	1.476	50	30		HDEAMN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCO)cc1	ZINC000102705976	560820635	/nfs/dbraw/zinc/82/06/35/560820635.db2.gz	OMMLTKZFOMCMBB-SELCWUDQSA-N	0	1	411.410	1.896	50	30		HDEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O	ZINC000103010104	560836458	/nfs/dbraw/zinc/83/64/58/560836458.db2.gz	IINZGVRPGZAYQZ-JSAFQYNZSA-N	0	1	401.466	1.860	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	ZINC000020219258	568594996	/nfs/dbraw/zinc/59/49/96/568594996.db2.gz	QRZFKDLFJJEZFW-LJQANCHMSA-N	0	1	409.442	1.993	50	30		HDEAMN
Cc1nc(C#N)c(N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)CC2)o1	ZINC000225580032	568653839	/nfs/dbraw/zinc/65/38/39/568653839.db2.gz	YDKLJTLBPXPGTF-UHFFFAOYSA-N	0	1	409.494	1.857	50	30		HDEAMN
COc1ccc(-n2c(=O)[nH]c(=O)c(C=Nc3cc([N+](=O)[O-])ccc3OC)c2O)cc1	ZINC000101649370	569014947	/nfs/dbraw/zinc/01/49/47/569014947.db2.gz	BTGOFSUBPSHWBW-KEBDBYFISA-N	0	1	412.358	1.907	50	30		HDEAMN
COc1ccc(Br)cc1C=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1C	ZINC000254312024	569387706	/nfs/dbraw/zinc/38/77/06/569387706.db2.gz	PJDSZBBYHRLIPR-UHFFFAOYSA-N	0	1	407.228	1.590	50	30		HDEAMN
CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)c1	ZINC000009254069	571243090	/nfs/dbraw/zinc/24/30/90/571243090.db2.gz	XXAJMRBVYDIRTR-CQSZACIVSA-N	0	1	423.472	1.667	50	30		HDEAMN
CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)c1	ZINC000009254069	571243091	/nfs/dbraw/zinc/24/30/91/571243091.db2.gz	XXAJMRBVYDIRTR-CQSZACIVSA-N	0	1	423.472	1.667	50	30		HDEAMN
Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	ZINC000009463679	571260736	/nfs/dbraw/zinc/26/07/36/571260736.db2.gz	BIBADKHQKJHXHB-FOKLQQMPSA-N	0	1	423.864	1.976	50	30		HDEAMN
N=C(N)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000005317303	557644697	/nfs/dbraw/zinc/64/46/97/557644697.db2.gz	NLTKAFAJFQNXFH-KSJDGYIASA-N	0	1	415.797	1.818	50	30		HDEAMN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000017082816	558815100	/nfs/dbraw/zinc/81/51/00/558815100.db2.gz	WMIJSAGZOZZEFK-FLBPPNCPSA-N	0	1	404.375	1.565	50	30		HDEAMN
N#Cc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000005602360	560629166	/nfs/dbraw/zinc/62/91/66/560629166.db2.gz	ZOXXXTPDTAAJQK-UHFFFAOYSA-N	0	1	407.473	1.380	50	30		HDEAMN
N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c(O)cn3Cc3ccccc3)c12	ZINC000025572185	568822329	/nfs/dbraw/zinc/82/23/29/568822329.db2.gz	JZXBPOHJGNYNCQ-UHFFFAOYSA-N	0	1	415.457	1.705	50	30		HDEAMN
C=CCN1CCN(CC2=NC(=O)N[C@@H](c3ccc(OC)cc3)C2C(=O)OCC)CC1	ZINC000067287947	571065705	/nfs/dbraw/zinc/06/57/05/571065705.db2.gz	AYDRAXUWULHBCN-FQEVSTJZSA-N	0	1	414.506	1.670	50	30		HDEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000009448404	571259718	/nfs/dbraw/zinc/25/97/18/571259718.db2.gz	JHNDVJPXASKRQW-FPYSRQLISA-N	0	1	414.306	1.964	50	30		HDEAMN
Cc1ccc(Cn2c(NN=Cc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000004870604	559194210	/nfs/dbraw/zinc/19/42/10/559194210.db2.gz	QKXRASVTVKCTCG-SSDVNMTOSA-N	0	1	404.430	1.932	50	30		HDEAMN
C/C(Cl)=C\Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005248677	560549177	/nfs/dbraw/zinc/54/91/77/560549177.db2.gz	XPWCVNPKXNPAAT-XNXZNTANSA-N	0	1	402.842	1.728	50	30		HDEAMN
C=CCN1C(=O)NC(=O)C(=C(C)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020324513	568599129	/nfs/dbraw/zinc/59/91/29/568599129.db2.gz	PCIUQNHZBASMES-BQGMYUGNSA-N	0	1	410.430	1.380	50	30		HDEAMN
Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCN(C)CC2)cc1	ZINC000022582704	568770687	/nfs/dbraw/zinc/77/06/87/568770687.db2.gz	BFJFAXRZARKPFJ-NRFANRHFSA-N	0	1	405.502	1.910	50	30		HDEAMN
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3n[nH]c(C)n3)nc2c1=O	ZINC000072418606	568920443	/nfs/dbraw/zinc/92/04/43/568920443.db2.gz	FQETURAZYDVANZ-UHFFFAOYSA-N	0	1	407.434	1.915	50	30		HDEAMN
N=C(N)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1cccc([N+](=O)[O-])c1	ZINC000005317300	557644656	/nfs/dbraw/zinc/64/46/56/557644656.db2.gz	NLTKAFAJFQNXFH-VRHSPDTKSA-N	0	1	415.797	1.818	50	30		HDEAMN
CCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005360496	557646954	/nfs/dbraw/zinc/64/69/54/557646954.db2.gz	CLZJZRLCHNWLSN-QGMBQPNBSA-N	0	1	421.255	1.368	50	30		HDEAMN
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(OC)cc2OC)[n-]c1=O	ZINC000013550763	558538955	/nfs/dbraw/zinc/53/89/55/558538955.db2.gz	JZLLNUVDCKROFH-UHFFFAOYSA-N	0	1	403.439	1.650	50	30		HDEAMN
Cc1ccc(Cn2c(NN=Cc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000005026810	559230514	/nfs/dbraw/zinc/23/05/14/559230514.db2.gz	GLCAXWJIIVJWAB-FSJBWODESA-N	0	1	403.446	1.631	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)C2)c1=O	ZINC000101455762	560795205	/nfs/dbraw/zinc/79/52/05/560795205.db2.gz	ONLZAZSGSWGCJX-AWEZNQCLSA-N	0	1	414.418	1.143	50	30		HDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)C(N)=O)C1=O)O2	ZINC000263586245	568878788	/nfs/dbraw/zinc/87/87/88/568878788.db2.gz	RQQZUURROCFJTM-MGAQWCLASA-N	0	1	414.414	1.032	50	30	biogenic	HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	ZINC000006187393	569029516	/nfs/dbraw/zinc/02/95/16/569029516.db2.gz	WMDCPZPPEKGZNW-WOOAAIBNSA-N	0	1	409.442	1.836	50	30		HDEAMN
C=CCN1CCN(CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OCC)CC1	ZINC000067287135	571065289	/nfs/dbraw/zinc/06/52/89/571065289.db2.gz	WAQPLRVTRGYYJR-FQEVSTJZSA-N	0	1	414.506	1.670	50	30		HDEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000009580133	571270408	/nfs/dbraw/zinc/27/04/08/571270408.db2.gz	ZEJOZMGFQYMJCG-PDXPXHEVSA-N	0	1	414.306	1.964	50	30		HDEAMN
CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N=NC3CN4CCC3CC4)c2)CC1	ZINC000057270767	525176446	/nfs/dbraw/zinc/17/64/46/525176446.db2.gz	DTSYBKBXXLCFGP-LVZFUZTISA-N	0	1	422.511	1.170	50	30		HDEAMN
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2cc(OC)ccc2OC)[nH]c1=O	ZINC000020018847	558320750	/nfs/dbraw/zinc/32/07/50/558320750.db2.gz	AQRJATZOZGDWFU-UHFFFAOYSA-N	0	1	403.439	1.650	50	30		HDEAMN
C#CCNC(=O)[C@H](C)N1CCC[C@@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1	ZINC000221994136	558892286	/nfs/dbraw/zinc/89/22/86/558892286.db2.gz	QXVTVLMMXNQKGM-BZSNNMDCSA-N	0	1	420.554	1.352	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccncc3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000005197592	559292058	/nfs/dbraw/zinc/29/20/58/559292058.db2.gz	FKLQLCPFKSAPDU-LSHDLFTRSA-N	0	1	409.837	1.966	50	30		HDEAMN
C#CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1OCC	ZINC000013895579	569001109	/nfs/dbraw/zinc/00/11/09/569001109.db2.gz	OWCPRYODJLBMFH-YRNVUSSQSA-N	0	1	412.183	1.882	50	30		HDEAMN
C=CCN1CCN(CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OCC)CC1	ZINC000067287133	571065201	/nfs/dbraw/zinc/06/52/01/571065201.db2.gz	WAQPLRVTRGYYJR-HXUWFJFHSA-N	0	1	414.506	1.670	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	ZINC000009009445	571210138	/nfs/dbraw/zinc/21/01/38/571210138.db2.gz	GIZRRFKBHAEGOL-LFVOPCPISA-N	0	1	409.442	1.836	50	30		HDEAMN
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	ZINC000002134143	557317017	/nfs/dbraw/zinc/31/70/17/557317017.db2.gz	REQKGKIXYHKQCJ-PXLXIMEGSA-N	0	1	402.436	1.749	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccncc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000004135783	557518751	/nfs/dbraw/zinc/51/87/51/557518751.db2.gz	GQWJRPVJXMPYTQ-OEAKJJBVSA-N	0	1	403.446	1.517	50	30		HDEAMN
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1	ZINC000011906434	559266716	/nfs/dbraw/zinc/26/67/16/559266716.db2.gz	CYVIOJLRUWUCMC-UHFFFAOYSA-N	0	1	421.456	1.434	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	ZINC000005799903	568735390	/nfs/dbraw/zinc/73/53/90/568735390.db2.gz	WQCURNUVUUFQQP-WOOAAIBNSA-N	0	1	409.442	1.836	50	30		HDEAMN
COc1ccc([C@H](CC(=O)NCC#N)c2c(O)cc(C)oc2=O)c(OC)c1OC	ZINC000263585678	568878745	/nfs/dbraw/zinc/87/87/45/568878745.db2.gz	LHKQMDXSZOAVHX-ZDUSSCGKSA-N	0	1	402.403	1.841	50	30	biogenic	HDEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000015319108	569004748	/nfs/dbraw/zinc/00/47/48/569004748.db2.gz	IINZGVRPGZAYQZ-QHYAIYAISA-N	0	1	401.466	1.860	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	ZINC000006187389	569029533	/nfs/dbraw/zinc/02/95/33/569029533.db2.gz	WMDCPZPPEKGZNW-LFVOPCPISA-N	0	1	409.442	1.836	50	30		HDEAMN
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	ZINC000252462276	569286796	/nfs/dbraw/zinc/28/67/96/569286796.db2.gz	REQKGKIXYHKQCJ-UHFFFAOYSA-N	0	1	402.436	1.749	50	30		HDEAMN
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc(F)cc2)CC1	ZINC000022796042	557824292	/nfs/dbraw/zinc/82/42/92/557824292.db2.gz	QXTKSASYAKJALG-FQEVSTJZSA-N	0	1	409.465	1.741	50	30		HDEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)C1=O	ZINC000100162504	559167395	/nfs/dbraw/zinc/16/73/95/559167395.db2.gz	KYKKMVPIPARHBG-HRMOJPLVSA-N	0	1	415.449	1.668	50	30		HDEAMN
O=[N+]([O-])c1ccc(CN=Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)o1	ZINC000013590199	558545866	/nfs/dbraw/zinc/54/58/66/558545866.db2.gz	XKBOEEJXJLAAES-LDADJPATSA-N	0	1	403.399	1.097	50	30		HDEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	ZINC000102750124	560824493	/nfs/dbraw/zinc/82/44/93/560824493.db2.gz	CZEAPCSDMKNVFX-NHFXJNLRSA-N	0	1	424.501	1.791	50	30		HDEAMN
COc1cc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000102895175	560833220	/nfs/dbraw/zinc/83/32/20/560833220.db2.gz	APCSXNCAMNJRKN-HVESIFNPSA-N	0	1	419.455	1.893	50	30		HDEAMN
C=CCN1C(=O)NC(=O)C(=C(C)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020324507	568599231	/nfs/dbraw/zinc/59/92/31/568599231.db2.gz	PCIUQNHZBASMES-WISAJEAXSA-N	0	1	410.430	1.380	50	30		HDEAMN
C=CCN1C(=O)NC(=O)C(=C2C[C@H](c3ccc(OC)c(OC)c3)N(C(C)=O)N2)C1=O	ZINC000017028717	569016959	/nfs/dbraw/zinc/01/69/59/569016959.db2.gz	HVBBUFILXKLVGJ-CPZHOGDASA-N	0	1	414.418	1.861	50	30		HDEAMN
C#CCOC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000022805083	518305546	/nfs/dbraw/zinc/30/55/46/518305546.db2.gz	DLNFAJHHGORMDU-IBGZPJMESA-N	0	1	421.497	1.064	50	30		HDEAMN
COc1cc(CN2CCC(C)(C#N)CC2)ccc1OC[C@@H](O)CN1CCOCC1	ZINC000095503133	559082736	/nfs/dbraw/zinc/08/27/36/559082736.db2.gz	SEMYLWFLKXQSER-IBGZPJMESA-N	0	1	403.523	1.893	50	30		HDEAMN
Cn1c2nc(NN=Cc3cccnc3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000005184033	559290291	/nfs/dbraw/zinc/29/02/91/559290291.db2.gz	ZPIYXXUVCBVWSU-LSHDLFTRSA-N	0	1	409.837	1.966	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccc([N+](=O)[O-])cc3)n(Cc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005318042	560564580	/nfs/dbraw/zinc/56/45/80/560564580.db2.gz	XICAPHBCWRUELI-UHFFFAOYSA-N	0	1	419.401	1.826	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	ZINC000020192013	568593427	/nfs/dbraw/zinc/59/34/27/568593427.db2.gz	XADJLQNUIUTWTI-IBGZPJMESA-N	0	1	409.442	1.993	50	30		HDEAMN
CNC(=O)c1nc[nH]c1N=NC(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1	ZINC000006908220	569178746	/nfs/dbraw/zinc/17/87/46/569178746.db2.gz	FKJCQCGBYVUZSW-UHFFFAOYSA-N	0	1	405.418	1.815	50	30		HDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCCO)C1=O)O2	ZINC000253407046	569366066	/nfs/dbraw/zinc/36/60/66/569366066.db2.gz	JMPDRRXDKWDBFQ-PAGBRTJLSA-N	0	1	401.415	1.541	50	30	biogenic	HDEAMN
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)CC1	ZINC000067287220	571065013	/nfs/dbraw/zinc/06/50/13/571065013.db2.gz	CHEQFELIWZREFP-FQEVSTJZSA-N	0	1	414.506	1.670	50	30		HDEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000009450523	571259903	/nfs/dbraw/zinc/25/99/03/571259903.db2.gz	ZEJOZMGFQYMJCG-QPEQGOCJSA-N	0	1	414.306	1.964	50	30		HDEAMN
COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)ccc1O	ZINC000102883779	560833900	/nfs/dbraw/zinc/83/39/00/560833900.db2.gz	SDSQVMOJDYZDBZ-LFVOPCPISA-N	0	1	410.426	1.959	50	30		HDEAMN
CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000225694853	568665063	/nfs/dbraw/zinc/66/50/63/568665063.db2.gz	NQJOQJYSESCCGS-UHFFFAOYSA-N	0	1	407.408	1.991	50	30		HDEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)C1=O	ZINC000019858113	569018563	/nfs/dbraw/zinc/01/85/63/569018563.db2.gz	KYKKMVPIPARHBG-AJQRVKNESA-N	0	1	415.449	1.668	50	30		HDEAMN
COC(=O)c1ccsc1N1CC[C@H](N(C)CCCc2[nH]nc(N)c2C#N)C1=O	ZINC000089346079	569058672	/nfs/dbraw/zinc/05/86/72/569058672.db2.gz	BTMSYGKFPHNWEQ-AWEZNQCLSA-N	0	1	402.480	1.382	50	30		HDEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000009450520	571259900	/nfs/dbraw/zinc/25/99/00/571259900.db2.gz	ZEJOZMGFQYMJCG-AMHNQIPVSA-N	0	1	414.306	1.964	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccncc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O	ZINC000009471238	1075092435	/nfs/dbraw/zinc/09/24/35/1075092435.db2.gz	CIPNZIKSJDBNKP-FOKLQQMPSA-N	0	1	423.864	1.976	50	30		HDEAMN
C/C(Cl)=C/Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005220216	557640465	/nfs/dbraw/zinc/64/04/65/557640465.db2.gz	PPTYIGKHTOOGDJ-SYBXNMHVSA-N	0	1	417.813	1.920	50	30	biogenic	HDEAMN
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C(=O)[N-]C1=S	ZINC000015023543	569004369	/nfs/dbraw/zinc/00/43/69/569004369.db2.gz	LTTDPBPLIGUJHN-KXBFYZLASA-N	0	1	415.475	1.527	50	30		HDEAMN
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)[N-]C1=S	ZINC000015023543	569004370	/nfs/dbraw/zinc/00/43/70/569004370.db2.gz	LTTDPBPLIGUJHN-KXBFYZLASA-N	0	1	415.475	1.527	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccncc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000004469693	571310642	/nfs/dbraw/zinc/31/06/42/571310642.db2.gz	YXXRWSSAKINSKJ-FOKLQQMPSA-N	0	1	423.864	1.976	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(CCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005295392	557643662	/nfs/dbraw/zinc/64/36/62/557643662.db2.gz	GCJOOAVFCMLNLB-XKZIYDEJSA-N	0	1	404.430	1.818	50	30		HDEAMN
C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	ZINC000004837409	559166368	/nfs/dbraw/zinc/16/63/68/559166368.db2.gz	AAGCIIDVOPKAAE-HNNXBMFYSA-N	0	1	408.462	1.818	50	30		HDEAMN
C/C(Cl)=C\Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005295725	560562325	/nfs/dbraw/zinc/56/23/25/560562325.db2.gz	PPTYIGKHTOOGDJ-XRXJZZCFSA-N	0	1	417.813	1.920	50	30		HDEAMN
N#Cc1ccc(NS(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1	ZINC000085808825	568442441	/nfs/dbraw/zinc/44/24/41/568442441.db2.gz	VHIHHJLIIDYYGM-UHFFFAOYSA-N	0	1	412.431	1.973	50	30		HDEAMN
C#CCN1c2ccccc2[C@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)C1=O	ZINC000524732551	569213241	/nfs/dbraw/zinc/21/32/41/569213241.db2.gz	OVWXTBAPYVOKMC-QFIPXVFZSA-N	0	1	424.424	1.455	50	30		HDEAMN
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1	ZINC000067287842	571065584	/nfs/dbraw/zinc/06/55/84/571065584.db2.gz	CXOUQENMCOFYID-IBGZPJMESA-N	0	1	400.479	1.280	50	30		HDEAMN
N=C(N/N=C/c1cc(Br)cc(Br)c1O)c1nonc1N	ZINC000003155828	558780253	/nfs/dbraw/zinc/78/02/53/558780253.db2.gz	HALVZXMZEOEVFM-CRKCGEKBSA-N	0	1	404.022	1.831	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	ZINC000020229424	568595115	/nfs/dbraw/zinc/59/51/15/568595115.db2.gz	QTBXNPYIEKDFCG-IBGZPJMESA-N	0	1	409.442	1.993	50	30		HDEAMN
Oc1ccc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000004199282	568951386	/nfs/dbraw/zinc/95/13/86/568951386.db2.gz	VZEFARYIGDSIAK-UDWIEESQSA-N	0	1	419.873	1.350	50	30		HDEAMN
COC(=O)CNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000253403934	569365937	/nfs/dbraw/zinc/36/59/37/569365937.db2.gz	HOOJKJQZLZOKPI-PBAKHKOTSA-N	0	1	415.398	1.331	50	30	biogenic	HDEAMN
C=CCN1CCN(CC2=NC(=O)N[C@H](c3ccc(OC)cc3)C2C(=O)OCC)CC1	ZINC000067287943	571065465	/nfs/dbraw/zinc/06/54/65/571065465.db2.gz	AYDRAXUWULHBCN-HXUWFJFHSA-N	0	1	414.506	1.670	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	ZINC000009009446	571210008	/nfs/dbraw/zinc/21/00/08/571210008.db2.gz	GIZRRFKBHAEGOL-WOOAAIBNSA-N	0	1	409.442	1.836	50	30		HDEAMN
CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)c1	ZINC000009254066	571243139	/nfs/dbraw/zinc/24/31/39/571243139.db2.gz	XXAJMRBVYDIRTR-AWEZNQCLSA-N	0	1	423.472	1.667	50	30		HDEAMN
CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)c1	ZINC000009254066	571243141	/nfs/dbraw/zinc/24/31/41/571243141.db2.gz	XXAJMRBVYDIRTR-AWEZNQCLSA-N	0	1	423.472	1.667	50	30		HDEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000009448400	571259762	/nfs/dbraw/zinc/25/97/62/571259762.db2.gz	JHNDVJPXASKRQW-QPEQGOCJSA-N	0	1	414.306	1.964	50	30		HDEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000009448397	571259767	/nfs/dbraw/zinc/25/97/67/571259767.db2.gz	JHNDVJPXASKRQW-PDXPXHEVSA-N	0	1	414.306	1.964	50	30		HDEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000009450527	571259925	/nfs/dbraw/zinc/25/99/25/571259925.db2.gz	ZEJOZMGFQYMJCG-FPYSRQLISA-N	0	1	414.306	1.964	50	30		HDEAMN
C=C(C)Cn1c(N2CCN(Cc3ccccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056952560	518639045	/nfs/dbraw/zinc/63/90/45/518639045.db2.gz	IFRDQQRXTCPYKS-UHFFFAOYSA-N	0	1	408.506	1.630	50	30		HDEAMN
C=CCN1C(=O)NC(=O)C(=C(CC)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020292624	518838104	/nfs/dbraw/zinc/83/81/04/518838104.db2.gz	ZKXCXXYTMOLFKN-PQMNFKMDSA-N	0	1	424.457	1.770	50	30		HDEAMN
COc1ccc(C(=N)NOC(=O)CCNC(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000035671990	523366859	/nfs/dbraw/zinc/36/68/59/523366859.db2.gz	UULKXNQVJZQDSD-UHFFFAOYSA-N	0	1	401.419	1.696	50	30		HDEAMN
C=CCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006444779	557702632	/nfs/dbraw/zinc/70/26/32/557702632.db2.gz	MGEKJGAJAFREEP-QGMBQPNBSA-N	0	1	419.239	1.523	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000004815628	559087408	/nfs/dbraw/zinc/08/74/08/559087408.db2.gz	KBQZYWAIAVYWDT-WSDLNYQXSA-N	0	1	404.430	1.634	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3cc(OC)ccc3OC)C2)c1=O	ZINC000101455853	560795378	/nfs/dbraw/zinc/79/53/78/560795378.db2.gz	PDKRKDJPRCTBRJ-OAHLLOKOSA-N	0	1	414.418	1.143	50	30		HDEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccn2)cc1	ZINC000102584953	560817106	/nfs/dbraw/zinc/81/71/06/560817106.db2.gz	SCZNUAJCCFDMJO-WOOAAIBNSA-N	0	1	412.442	1.911	50	30		HDEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	ZINC000102750127	560824480	/nfs/dbraw/zinc/82/44/80/560824480.db2.gz	CZEAPCSDMKNVFX-YDJIHCHBSA-N	0	1	424.501	1.791	50	30		HDEAMN
Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	ZINC000102752810	560825768	/nfs/dbraw/zinc/82/57/68/560825768.db2.gz	HOEKDGIMSQHFRO-LFVOPCPISA-N	0	1	410.474	1.780	50	30		HDEAMN
COc1cc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000102895174	560833281	/nfs/dbraw/zinc/83/32/81/560833281.db2.gz	APCSXNCAMNJRKN-GROYHEBESA-N	0	1	419.455	1.893	50	30		HDEAMN
N#C[C@H]1CN(C(=O)c2c[nH]c3ccc(I)cc3c2=O)CCO1	ZINC000089807301	569266281	/nfs/dbraw/zinc/26/62/81/569266281.db2.gz	VYGSAMPMTBVWHP-JTQLQIEISA-N	0	1	409.183	1.497	50	30		HDEAMN
Cn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	ZINC000010274013	571299089	/nfs/dbraw/zinc/29/90/89/571299089.db2.gz	WWPUQPRTEYLELQ-SSDVNMTOSA-N	0	1	420.429	1.339	50	30		HDEAMN
Cn1c2nc(NN=Cc3cccnc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O	ZINC000008996433	527121823	/nfs/dbraw/zinc/12/18/23/527121823.db2.gz	NCUXQXWDOISFNS-FOKLQQMPSA-N	0	1	423.864	1.976	50	30		HDEAMN
Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	ZINC000013735977	558861512	/nfs/dbraw/zinc/86/15/12/558861512.db2.gz	SSWXWIJCWIRGBN-LJQANCHMSA-N	0	1	410.474	1.937	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101764789	560801011	/nfs/dbraw/zinc/80/10/11/560801011.db2.gz	FEZSVQVMQMPHDP-ZDUSSCGKSA-N	0	1	412.402	1.245	50	30		HDEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccnc2)cc1	ZINC000102896462	560834805	/nfs/dbraw/zinc/83/48/05/560834805.db2.gz	YMNWTBBVVPZAPX-LFVOPCPISA-N	0	1	412.442	1.911	50	30		HDEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)C1=O	ZINC000103012448	560836602	/nfs/dbraw/zinc/83/66/02/560836602.db2.gz	KYKKMVPIPARHBG-GKUGODBBSA-N	0	1	415.449	1.668	50	30		HDEAMN
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)CC1	ZINC000067287217	571065049	/nfs/dbraw/zinc/06/50/49/571065049.db2.gz	CHEQFELIWZREFP-HXUWFJFHSA-N	0	1	414.506	1.670	50	30		HDEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000009579729	571270296	/nfs/dbraw/zinc/27/02/96/571270296.db2.gz	JHNDVJPXASKRQW-AMHNQIPVSA-N	0	1	414.306	1.964	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	ZINC000020229426	521754414	/nfs/dbraw/zinc/75/44/14/521754414.db2.gz	QTBXNPYIEKDFCG-LJQANCHMSA-N	0	1	409.442	1.993	50	30		HDEAMN
C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	ZINC000004837407	559166374	/nfs/dbraw/zinc/16/63/74/559166374.db2.gz	AAGCIIDVOPKAAE-OAHLLOKOSA-N	0	1	408.462	1.818	50	30		HDEAMN
Cc1ccc(Cn2c(=O)c3c(nc(NN=Cc4cccnc4)n3C)n(C)c2=O)cc1	ZINC000005027029	559230479	/nfs/dbraw/zinc/23/04/79/559230479.db2.gz	UAJTWYZQPJEFEJ-FSJBWODESA-N	0	1	403.446	1.631	50	30		HDEAMN
N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c(O)cn3Cc3ccco3)c12	ZINC000022096006	568764770	/nfs/dbraw/zinc/76/47/70/568764770.db2.gz	IYEMQHRFJAUARK-UHFFFAOYSA-N	0	1	405.418	1.298	50	30		HDEAMN
C=C(C)Cn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004316484	568962063	/nfs/dbraw/zinc/96/20/63/568962063.db2.gz	BPSPVPANLPPWNB-UHFFFAOYSA-N	0	1	408.506	1.364	50	30		HDEAMN
C#CCNC(=O)[C@H](C)N1CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1	ZINC000252477580	569288564	/nfs/dbraw/zinc/28/85/64/569288564.db2.gz	QXVTVLMMXNQKGM-OKZBNKHCSA-N	0	1	420.554	1.352	50	30		HDEAMN
C=CCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000253531933	569382729	/nfs/dbraw/zinc/38/27/29/569382729.db2.gz	MGEKJGAJAFREEP-UHFFFAOYSA-N	0	1	419.239	1.936	50	30		HDEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000230024893	518877953	/nfs/dbraw/zinc/87/79/53/518877953.db2.gz	IINZGVRPGZAYQZ-HMSHQKHKSA-N	0	1	401.466	1.860	50	30		HDEAMN
CCCCCCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000022027115	520072348	/nfs/dbraw/zinc/07/23/48/520072348.db2.gz	ULYAOFFUVUQXQN-UHFFFAOYSA-N	0	1	404.559	1.542	50	30		HDEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	ZINC000013690151	527607482	/nfs/dbraw/zinc/60/74/82/527607482.db2.gz	JNOCMEACWNXXRQ-FQEVSTJZSA-N	0	1	424.501	1.947	50	30		HDEAMN
CCc1nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[nH]c(=O)c1C#N	ZINC000005238897	560548829	/nfs/dbraw/zinc/54/88/29/560548829.db2.gz	WKCCNWGFTLBAFA-UHFFFAOYSA-N	0	1	417.516	1.974	50	30		HDEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	ZINC000005593707	560628454	/nfs/dbraw/zinc/62/84/54/560628454.db2.gz	ODZIGACSOZZZTR-WOOAAIBNSA-N	0	1	411.433	1.975	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(N(C)C)cc3)C2)c1=O	ZINC000101764768	560801038	/nfs/dbraw/zinc/80/10/38/560801038.db2.gz	KOIBPJDUHZLQJS-INIZCTEOSA-N	0	1	411.462	1.582	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101764793	560801044	/nfs/dbraw/zinc/80/10/44/560801044.db2.gz	FEZSVQVMQMPHDP-CYBMUJFWSA-N	0	1	412.402	1.245	50	30		HDEAMN
Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	ZINC000102752807	560825761	/nfs/dbraw/zinc/82/57/61/560825761.db2.gz	HOEKDGIMSQHFRO-WOOAAIBNSA-N	0	1	410.474	1.780	50	30		HDEAMN
CCOc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OCC#N	ZINC000002772211	568808044	/nfs/dbraw/zinc/80/80/44/568808044.db2.gz	OLWNMFNFTDYHFI-POHAHGRESA-N	0	1	413.171	1.773	50	30		HDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](C)O)C1=O)O2	ZINC000253409794	569366428	/nfs/dbraw/zinc/36/64/28/569366428.db2.gz	MKWRJUDSHLVUAW-XDWPYRDQSA-N	0	1	401.415	1.539	50	30	biogenic	HDEAMN
CO/N=C\[C@@H]1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O	ZINC000012950153	569405154	/nfs/dbraw/zinc/40/51/54/569405154.db2.gz	CGZLQFKQGSZWHI-QMLLSZESSA-N	0	1	407.736	1.493	50	30		HDEAMN
C=CCN1CCN(CC2=NC(=O)N[C@H](c3ccccc3OCC)C2C(=O)OC)CC1	ZINC000067287915	571065607	/nfs/dbraw/zinc/06/56/07/571065607.db2.gz	LZBISGAISXGVMG-HXUWFJFHSA-N	0	1	414.506	1.670	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccc(O)cc3O)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O	ZINC000009014037	571211261	/nfs/dbraw/zinc/21/12/61/571211261.db2.gz	FPCYFDHMSZCYPR-LSFURLLWSA-N	0	1	424.392	1.468	50	30		HDEAMN
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(-n3cc[nH+]c3C)nn2)cc1	ZINC000077100515	571311288	/nfs/dbraw/zinc/31/12/88/571311288.db2.gz	HRMUZARJSGABBB-UHFFFAOYSA-N	0	1	400.420	1.888	50	30		HDEAMN
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C(=O)[N-]C1=S	ZINC000033821856	518844731	/nfs/dbraw/zinc/84/47/31/518844731.db2.gz	LTTDPBPLIGUJHN-HNAYVOBHSA-N	0	1	415.475	1.527	50	30		HDEAMN
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)[N-]C1=S	ZINC000033821856	518844737	/nfs/dbraw/zinc/84/47/37/518844737.db2.gz	LTTDPBPLIGUJHN-HNAYVOBHSA-N	0	1	415.475	1.527	50	30		HDEAMN
CCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005929050	557681126	/nfs/dbraw/zinc/68/11/26/557681126.db2.gz	ONZSERNDCRMJFW-QGMBQPNBSA-N	0	1	421.255	1.660	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O	ZINC000005458601	560590522	/nfs/dbraw/zinc/59/05/22/560590522.db2.gz	VHYFFMYYDRINCN-LSHDLFTRSA-N	0	1	408.393	1.762	50	30		HDEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c1=O	ZINC000101455764	560795163	/nfs/dbraw/zinc/79/51/63/560795163.db2.gz	ONLZAZSGSWGCJX-CQSZACIVSA-N	0	1	414.418	1.143	50	30		HDEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)C1=O	ZINC000217611056	569039069	/nfs/dbraw/zinc/03/90/69/569039069.db2.gz	KYKKMVPIPARHBG-CKHWXHELSA-N	0	1	415.449	1.668	50	30		HDEAMN
C=CCN1C(=O)NC(=O)C(=C(CC)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	ZINC000009242406	571240939	/nfs/dbraw/zinc/24/09/39/571240939.db2.gz	WSULMUKHBYXBPV-FOCLMDBBSA-N	0	1	409.446	1.825	50	30		HDEAMN
Cn1c2nc(NN=Cc3cccnc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O	ZINC000033905199	527121635	/nfs/dbraw/zinc/12/16/35/527121635.db2.gz	NCUXQXWDOISFNS-KSEXSDGBSA-N	0	1	423.864	1.976	50	30		HDEAMN
CCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004596999	557570794	/nfs/dbraw/zinc/57/07/94/557570794.db2.gz	MXZOHJITEDHFDY-REZTVBANSA-N	0	1	407.228	1.357	50	30	biogenic	HDEAMN
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	ZINC000100007338	559128603	/nfs/dbraw/zinc/12/86/03/559128603.db2.gz	REQKGKIXYHKQCJ-JCMHNJIXSA-N	0	1	402.436	1.749	50	30		HDEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	ZINC000104195237	560849614	/nfs/dbraw/zinc/84/96/14/560849614.db2.gz	VXRJVNSRAQFJCD-WOOAAIBNSA-N	0	1	411.433	1.975	50	30		HDEAMN
C=C(C)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000057338569	568827337	/nfs/dbraw/zinc/82/73/37/568827337.db2.gz	OCSNJFXDRUXPIF-UHFFFAOYSA-N	0	1	408.506	1.332	50	30		HDEAMN
Cn1c2nc(NN=Cc3cccnc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000004312649	568961121	/nfs/dbraw/zinc/96/11/21/568961121.db2.gz	YGRGTYADOFNRLQ-FOKLQQMPSA-N	0	1	407.409	1.462	50	30		HDEAMN
N#CC(C(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc2ccccc2[nH]1	ZINC000035855319	526504662	/nfs/dbraw/zinc/50/46/62/526504662.db2.gz	PEBKMHYZJMZOFI-QGZVFWFLSA-N	0	1	423.498	1.746	50	30		HDEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	ZINC000102858481	560831109	/nfs/dbraw/zinc/83/11/09/560831109.db2.gz	ODZIGACSOZZZTR-LFVOPCPISA-N	0	1	411.433	1.975	50	30		HDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	ZINC000020219256	568594963	/nfs/dbraw/zinc/59/49/63/568594963.db2.gz	QRZFKDLFJJEZFW-IBGZPJMESA-N	0	1	409.442	1.993	50	30		HDEAMN
C=C(C)Cn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004316476	568963637	/nfs/dbraw/zinc/96/36/37/568963637.db2.gz	AVVIGJKNMBXREF-UHFFFAOYSA-N	0	1	408.506	1.630	50	30		HDEAMN
Cn1c2nc(NN=Cc3ccncc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000252429276	569285265	/nfs/dbraw/zinc/28/52/65/569285265.db2.gz	RCZQYUNGSOELFP-UHFFFAOYSA-N	0	1	407.409	1.462	50	30		HDEAMN
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1	ZINC000067287837	571065448	/nfs/dbraw/zinc/06/54/48/571065448.db2.gz	CXOUQENMCOFYID-LJQANCHMSA-N	0	1	400.479	1.280	50	30		HDEAMN