smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CCN1CCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1	ZINC000001624827	557277074	/nfs/dbraw/zinc/27/70/74/557277074.db2.gz	MQKOVQRHVUBDFD-QFFDILLMSA-N	0	3	400.522	4.051	40	30		HIEBHN
CCC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O	ZINC000004744564	557591566	/nfs/dbraw/zinc/59/15/66/557591566.db2.gz	HRFLRAWJMJXBGK-WYFZMLARSA-N	0	3	400.934	4.005	40	30		HIEBHN
C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)C1	ZINC000102734272	559152354	/nfs/dbraw/zinc/15/23/54/559152354.db2.gz	HLIJUTRTSWJLDG-BJLQDIEVSA-N	0	3	414.509	4.463	40	30		HIEBHN
CCN1CCC[C@H](Nc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)C1	ZINC000005650377	557666630	/nfs/dbraw/zinc/66/66/30/557666630.db2.gz	ULEFBGMSKLBBKF-AWEZNQCLSA-N	0	3	422.364	4.046	40	30		HIEBHN
CN=C(NCc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000017747688	560869800	/nfs/dbraw/zinc/86/98/00/560869800.db2.gz	UMGGIKPQVRWVBR-INIZCTEOSA-N	0	3	422.337	4.134	40	30		HIEBHN
[O-]c1ccccc1C[NH2+]CC[C@@H](S)CC[C@H](S)CC[NH2+]Cc1ccccc1[O-]	ZINC000004706512	557585195	/nfs/dbraw/zinc/58/51/95/557585195.db2.gz	IGTKLUJOZGTRLI-PMACEKPBSA-N	0	3	420.644	4.134	40	30		HIEBHN
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CNCCO	ZINC000006415715	560631272	/nfs/dbraw/zinc/63/12/72/560631272.db2.gz	JREAFELZSSHHGP-FPVCRCAZSA-N	0	3	403.563	4.246	40	30		HIEBHN
COc1cc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1OCCC(C)C	ZINC000009262327	560758206	/nfs/dbraw/zinc/75/82/06/560758206.db2.gz	SKSFWCFEOADYPQ-IERDGZPVSA-N	0	3	404.470	4.151	40	30		HIEBHN
N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCCN2Cc2cc(F)ccc2F)CC1	ZINC000585100341	568742132	/nfs/dbraw/zinc/74/21/32/568742132.db2.gz	DKWSHFQLNZIDTH-XMMPIXPASA-N	0	3	409.480	4.497	40	30		HIEBHN
N#Cc1ccc(Nc2cnc([C@H]3CCCCN3Cc3cccc4[nH]ccc43)cn2)cn1	ZINC000585294091	571305457	/nfs/dbraw/zinc/30/54/57/571305457.db2.gz	NOFCAYWVRRHXSN-HSZRJFAPSA-N	0	3	409.497	4.695	40	30		HIEBHN
CN(C)Cc1cc(/C=C\C(=O)c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-]	ZINC000005843074	557677281	/nfs/dbraw/zinc/67/72/81/557677281.db2.gz	KHLXXSIJHPFZPM-YHYXMXQVSA-N	0	3	417.347	4.174	40	30		HIEBHN
CCN1CC[C@](O)(/C=C\c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000104300653	559160117	/nfs/dbraw/zinc/16/01/17/559160117.db2.gz	JYLZSDOALDKVPO-ZMTLOXTHSA-N	0	3	421.537	4.072	40	30		HIEBHN
N#Cc1ccccc1C(=O)N1CCC[C@]2(CCCN2Cc2cc(F)ccc2F)CC1	ZINC000585100340	568742175	/nfs/dbraw/zinc/74/21/75/568742175.db2.gz	DKWSHFQLNZIDTH-DEOSSOPVSA-N	0	3	409.480	4.497	40	30		HIEBHN
N#Cc1ccc(Nc2nc([C@H]3CCCN(Cc4cc5ccccc5[nH]4)C3)cs2)cn1	ZINC000585295446	571305447	/nfs/dbraw/zinc/30/54/47/571305447.db2.gz	ZNXDTZAESJNVSV-KRWDZBQOSA-N	0	3	414.538	5.014	40	30		HIEBHN
Cc1ccc(SCc2cc(=O)[n-]c(NC(=[NH2+])Nc3ccc(C)c(Cl)c3)n2)cc1	ZINC000013634060	558553000	/nfs/dbraw/zinc/55/30/00/558553000.db2.gz	IQHZHIGWDZRBRG-UHFFFAOYSA-N	0	3	413.934	4.391	40	30		HIEBHN
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CNCCO	ZINC000006415744	560631231	/nfs/dbraw/zinc/63/12/31/560631231.db2.gz	JREAFELZSSHHGP-ZXHYAQOVSA-N	0	3	403.563	4.246	40	30		HIEBHN
COc1ccc2c(c1)C[C@@H](C1CCOCC1)N(Cc1ccc(C#CC(C)(C)O)cc1)C2	ZINC000019080867	569017675	/nfs/dbraw/zinc/01/76/75/569017675.db2.gz	XTSYPLRYYGDBCB-SANMLTNESA-N	0	3	419.565	4.171	40	30		HIEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCc1ccco1)C2	ZINC000049171717	519346907	/nfs/dbraw/zinc/34/69/07/519346907.db2.gz	NBCGGQWNHLRMCW-VXKWHMMOSA-N	0	3	403.526	4.176	40	30	biogenic,in-vitro	HIEBHN
O=C(CCN1CCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	ZINC000005722826	557670764	/nfs/dbraw/zinc/67/07/64/557670764.db2.gz	MQKOVQRHVUBDFD-GJHDBBOXSA-N	0	3	400.522	4.051	40	30		HIEBHN
C=CCOc1cccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)c1	ZINC000225773541	559272330	/nfs/dbraw/zinc/27/23/30/559272330.db2.gz	FATOMMSGVXSGNU-UHFFFAOYSA-N	0	3	411.571	4.211	40	30		HIEBHN
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCCO	ZINC000006417146	560631259	/nfs/dbraw/zinc/63/12/59/560631259.db2.gz	JREAFELZSSHHGP-IVGWJTKZSA-N	0	3	403.563	4.246	40	30		HIEBHN
C=CCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)cc(OC)c1O	ZINC000012345140	568994777	/nfs/dbraw/zinc/99/47/77/568994777.db2.gz	XZXGIGKXBWXAJW-WPUZRXDDSA-N	0	3	409.526	4.153	40	30		HIEBHN
C[C@@H](N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]1(O)C#Cc1ccccc1)c1ccccc1	ZINC000095951573	568936781	/nfs/dbraw/zinc/93/67/81/568936781.db2.gz	JHXBYQJVECWVEW-SEIBCYHCSA-N	0	3	420.553	4.129	40	30		HIEBHN
COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cccc(C#N)c3)C2)cc1	ZINC000020503166	575369274	/nfs/dbraw/zinc/36/92/74/575369274.db2.gz	MLZUPIUTHRVNEU-RBBKRZOGSA-N	0	3	411.505	4.015	40	30	biogenic,in-vitro	HIEBHN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(Cc2ccccc2Cl)C1	ZINC000038855719	518942159	/nfs/dbraw/zinc/94/21/59/518942159.db2.gz	WFIWBICZJRRGLW-GOSISDBHSA-N	0	3	411.933	4.107	40	30		HIEBHN
Cc1ccc(SCc2cc(=O)[n-]c(NC(=[NH2+])Nc3cccc(Cl)c3C)n2)cc1	ZINC000020503592	568432496	/nfs/dbraw/zinc/43/24/96/568432496.db2.gz	OAKNJUIPAUTDMS-UHFFFAOYSA-N	0	3	413.934	4.391	40	30		HIEBHN
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccn1)C2	ZINC000049171872	519283240	/nfs/dbraw/zinc/28/32/40/519283240.db2.gz	JEBPALWVXCDSHC-VXKWHMMOSA-N	0	3	402.542	4.140	40	30	biogenic,in-vitro	HIEBHN
COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccncc4)c3C)S2)cc1	ZINC000408960617	560657916	/nfs/dbraw/zinc/65/79/16/560657916.db2.gz	HHARRHFKAZAGEN-DEDYPNTBSA-N	0	3	404.495	4.389	40	30		HIEBHN
C=CCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cccc1OC	ZINC000012238110	568994310	/nfs/dbraw/zinc/99/43/10/568994310.db2.gz	MNUGOMCEASOBHK-KEVCNVLYSA-N	0	3	409.526	4.283	40	30		HIEBHN
CN(C)c1ccc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)cc1	ZINC000585294870	571304824	/nfs/dbraw/zinc/30/48/24/571304824.db2.gz	KXDCJGSXDFCPDE-UHFFFAOYSA-N	0	3	418.570	4.599	40	30		HIEBHN
N#Cc1ccc(Nc2cnc([C@@H]3CCCCN3Cc3cccc4[nH]ccc43)cn2)cn1	ZINC000585294092	571305396	/nfs/dbraw/zinc/30/53/96/571305396.db2.gz	NOFCAYWVRRHXSN-QHCPKHFHSA-N	0	3	409.497	4.695	40	30		HIEBHN
C=CCOc1c(Br)cc(CN[C@@H](C)[C@H](O)c2ccccc2)cc1OC	ZINC000022076657	568473655	/nfs/dbraw/zinc/47/36/55/568473655.db2.gz	YUXGLRBWMRCTJB-LIRRHRJNSA-N	0	3	406.320	4.234	40	30		HIEBHN
COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(Cl)c(Cl)c3)sc2c1	ZINC000001617380	557276314	/nfs/dbraw/zinc/27/63/14/557276314.db2.gz	ZHAWBQJIDJILLG-NSHDSACASA-N	0	3	420.277	4.427	40	30		HIEBHN
N#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c(F)c1	ZINC000017089866	569273373	/nfs/dbraw/zinc/27/33/73/569273373.db2.gz	KRKUAVVNTWSRIB-UHFFFAOYSA-N	0	3	414.484	4.272	40	30		HIEBHN
O=C(CCN1CCCC1)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1	ZINC000003593831	557494018	/nfs/dbraw/zinc/49/40/18/557494018.db2.gz	MQKOVQRHVUBDFD-BOYKQRMESA-N	0	3	400.522	4.051	40	30		HIEBHN
O=C(CCN1CCCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	ZINC000005722235	557670816	/nfs/dbraw/zinc/67/08/16/557670816.db2.gz	FQEUNMBWPCOHCF-SIHVKLMXSA-N	0	3	414.549	4.441	40	30		HIEBHN
O=C(CCN1CCCCC1)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1	ZINC000001624183	557276858	/nfs/dbraw/zinc/27/68/58/557276858.db2.gz	FQEUNMBWPCOHCF-GJEUYDLNSA-N	0	3	414.549	4.441	40	30		HIEBHN
CN=C(NCc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000000852428	559289309	/nfs/dbraw/zinc/28/93/09/559289309.db2.gz	UMGGIKPQVRWVBR-MRXNPFEDSA-N	0	3	422.337	4.134	40	30		HIEBHN
C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)C1	ZINC000005091997	568433218	/nfs/dbraw/zinc/43/32/18/568433218.db2.gz	HLIJUTRTSWJLDG-CMKODMSKSA-N	0	3	414.509	4.463	40	30		HIEBHN
O=[N+]([O-])c1cc([N+](=O)[O-])c(C=NNc2ccccc2)cc1C=NNc1ccccc1	ZINC000013403352	558531616	/nfs/dbraw/zinc/53/16/16/558531616.db2.gz	NOVQSYNGBUBTNR-JFMUQQRKSA-N	0	3	404.386	4.395	40	30		HIEBHN
C=CCc1cc(CN2CCC(c3[nH]nc4ncccc43)CC2)cc(OC)c1OCC	ZINC000012221249	568993966	/nfs/dbraw/zinc/99/39/66/568993966.db2.gz	QFUVREHGYRWCFN-UHFFFAOYSA-N	0	3	406.530	4.473	40	30		HIEBHN
Cn1cc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c2ccccc21	ZINC000585294058	571310659	/nfs/dbraw/zinc/31/06/59/571310659.db2.gz	NGIKUKBWTCQNTA-NRFANRHFSA-N	0	3	414.538	4.982	40	30		HIEBHN
C=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OCC	ZINC000008254468	560753572	/nfs/dbraw/zinc/75/35/72/560753572.db2.gz	SVKZJZXLLBSHTA-UHFFFAOYSA-N	0	3	405.882	4.413	40	30		HIEBHN
Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c(C)c1	ZINC000009346330	569392464	/nfs/dbraw/zinc/39/24/64/569392464.db2.gz	HPYXJYJECHFNPV-VXNXHJTFSA-N	0	3	423.472	4.226	40	30		HIEBHN
CN(C)Cc1cc(C(=O)/C=C/c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-]	ZINC000016958809	558810414	/nfs/dbraw/zinc/81/04/14/558810414.db2.gz	XNYDDMGPBXTGGX-JXMROGBWSA-N	0	3	417.347	4.174	40	30		HIEBHN
CCN1CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000104300655	559160113	/nfs/dbraw/zinc/16/01/13/559160113.db2.gz	JYLZSDOALDKVPO-YKFWBOQCSA-N	0	3	421.537	4.072	40	30		HIEBHN
C=CCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc(OC)c1O	ZINC000012345152	568994789	/nfs/dbraw/zinc/99/47/89/568994789.db2.gz	IURQOJBLZMDDEA-KEVCNVLYSA-N	0	3	409.526	4.153	40	30		HIEBHN
N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3cccc4[nH]ccc43)n2)s1	ZINC000585293269	571305346	/nfs/dbraw/zinc/30/53/46/571305346.db2.gz	DSFOUCZPDOZZOG-FQEVSTJZSA-N	0	3	400.511	4.972	40	30		HIEBHN
O=[N+]([O-])c1cc([N+](=O)[O-])c(C=NNc2ccccc2)cc1C=NNc1ccccc1	ZINC000033368263	527339979	/nfs/dbraw/zinc/33/99/79/527339979.db2.gz	NOVQSYNGBUBTNR-JZTLMNBPSA-N	0	3	404.386	4.395	40	30		HIEBHN
CN(C)Cc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-]	ZINC000006437182	557702261	/nfs/dbraw/zinc/70/22/61/557702261.db2.gz	KHLXXSIJHPFZPM-BJMVGYQFSA-N	0	3	417.347	4.174	40	30		HIEBHN
Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1	ZINC000008636099	291268529	/nfs/dbraw/zinc/26/85/29/291268529.db2.gz	KZUCZGSLYASLJZ-NHCUHLMSSA-N	0	3	413.481	4.471	40	30	biogenic,in-vitro	HIEBHN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccccc2Cl)C1	ZINC000038855721	518941088	/nfs/dbraw/zinc/94/10/88/518941088.db2.gz	WFIWBICZJRRGLW-SFHVURJKSA-N	0	3	411.933	4.107	40	30		HIEBHN
O=C(CCN1CCCCC1)N1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1	ZINC000001624182	557276968	/nfs/dbraw/zinc/27/69/68/557276968.db2.gz	FQEUNMBWPCOHCF-ZFQRDYFNSA-N	0	3	414.549	4.441	40	30		HIEBHN
O=[N+]([O-])c1cc([N+](=O)[O-])c(C=NNc2ccccc2)cc1C=NNc1ccccc1	ZINC000004701214	557583868	/nfs/dbraw/zinc/58/38/68/557583868.db2.gz	NOVQSYNGBUBTNR-VOKWCDJLSA-N	0	3	404.386	4.395	40	30		HIEBHN
CCN1CC[C@](O)(/C=C\c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000104300649	559160074	/nfs/dbraw/zinc/16/00/74/559160074.db2.gz	JYLZSDOALDKVPO-PKKQBCAJSA-N	0	3	421.537	4.072	40	30		HIEBHN
C=CCOc1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)cc1	ZINC000225773517	559272407	/nfs/dbraw/zinc/27/24/07/559272407.db2.gz	ABIGNHZTBZAMBR-UHFFFAOYSA-N	0	3	411.571	4.211	40	30		HIEBHN
CCC1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O	ZINC000016755237	558805533	/nfs/dbraw/zinc/80/55/33/558805533.db2.gz	HRFLRAWJMJXBGK-NRYCMEERSA-N	0	3	400.934	4.005	40	30		HIEBHN
C=CCOc1c(Br)cc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc1OC	ZINC000022076653	568473718	/nfs/dbraw/zinc/47/37/18/568473718.db2.gz	YUXGLRBWMRCTJB-IFXJQAMLSA-N	0	3	406.320	4.234	40	30		HIEBHN
COc1ccc2c(c1)C[C@H](C1CCOCC1)N(Cc1ccc(C#CC(C)(C)O)cc1)C2	ZINC000019080865	569017716	/nfs/dbraw/zinc/01/77/16/569017716.db2.gz	XTSYPLRYYGDBCB-AREMUKBSSA-N	0	3	419.565	4.171	40	30		HIEBHN
CN(C)Cc1cc(C(=O)/C=C\c2ccc(Br)cc2)cc(C[NH+](C)C)c1[O-]	ZINC000031870598	521890045	/nfs/dbraw/zinc/89/00/45/521890045.db2.gz	XNYDDMGPBXTGGX-YFHOEESVSA-N	0	3	417.347	4.174	40	30		HIEBHN
CCN1CCC[C@@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)c2ccccc12	ZINC000685937801	569383569	/nfs/dbraw/zinc/38/35/69/569383569.db2.gz	SHULZDNFVZJWEU-GOSISDBHSA-N	0	3	400.482	4.113	40	30		HIEBHN
N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3cccc4[nH]ccc43)n2)s1	ZINC000585293273	571305421	/nfs/dbraw/zinc/30/54/21/571305421.db2.gz	DSFOUCZPDOZZOG-HXUWFJFHSA-N	0	3	400.511	4.972	40	30		HIEBHN
Cn1cc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c2ccccc21	ZINC000585294060	571310671	/nfs/dbraw/zinc/31/06/71/571310671.db2.gz	NGIKUKBWTCQNTA-OAQYLSRUSA-N	0	3	414.538	4.982	40	30		HIEBHN
COc1cc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1OCCC(C)C	ZINC000009262322	560758229	/nfs/dbraw/zinc/75/82/29/560758229.db2.gz	SKSFWCFEOADYPQ-KKSFZXQISA-N	0	3	404.470	4.151	40	30		HIEBHN
C=CCOc1c(Br)cc(CN[C@H](C)[C@H](O)c2ccccc2)cc1OC	ZINC000022076659	568473672	/nfs/dbraw/zinc/47/36/72/568473672.db2.gz	YUXGLRBWMRCTJB-KUHUBIRLSA-N	0	3	406.320	4.234	40	30		HIEBHN
C=CCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc(OC)c1OC	ZINC000012345708	568994756	/nfs/dbraw/zinc/99/47/56/568994756.db2.gz	KVLXBFSMPVASJF-KMXBQNHCSA-N	0	3	423.553	4.456	40	30		HIEBHN
CCN1CCC[C@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)c2ccccc12	ZINC000685937802	569383572	/nfs/dbraw/zinc/38/35/72/569383572.db2.gz	SHULZDNFVZJWEU-SFHVURJKSA-N	0	3	400.482	4.113	40	30		HIEBHN
N#Cc1ccc(Nc2nc([C@@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)cs2)cn1	ZINC000585295124	571305418	/nfs/dbraw/zinc/30/54/18/571305418.db2.gz	MNMRMRQWNDKHFH-GOSISDBHSA-N	0	3	414.538	5.014	40	30		HIEBHN
Cc1ccc(CCCN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)o1	ZINC000585294517	571308156	/nfs/dbraw/zinc/30/81/56/571308156.db2.gz	HNDLKMYOIUWBAM-UHFFFAOYSA-N	0	3	407.543	4.867	40	30		HIEBHN
COc1cc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1OCCC(C)C	ZINC000009262318	560758190	/nfs/dbraw/zinc/75/81/90/560758190.db2.gz	SKSFWCFEOADYPQ-HRAATJIYSA-N	0	3	404.470	4.151	40	30		HIEBHN
CC[NH+](CC)CC(C)(C)CN1CCC[C@@H]1c1cccc([N-]c2ncc(C#N)s2)n1	ZINC000585294634	571307403	/nfs/dbraw/zinc/30/74/03/571307403.db2.gz	SQOUFXMLDABLAK-LJQANCHMSA-N	0	3	412.607	4.658	40	30		HIEBHN
Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)c(C)c1	ZINC000101252803	568644677	/nfs/dbraw/zinc/64/46/77/568644677.db2.gz	HPYXJYJECHFNPV-SGNDLWITSA-N	0	3	423.472	4.226	40	30		HIEBHN
N#Cc1ccc(Nc2nc(C3CCN(Cc4cccc5[nH]ccc54)CC3)cs2)cn1	ZINC000585295250	571305449	/nfs/dbraw/zinc/30/54/49/571305449.db2.gz	RTIFLQVNIJRRBO-UHFFFAOYSA-N	0	3	414.538	5.014	40	30		HIEBHN
COc1ccc(CN2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3cccc(C#N)c3)c2=O)cc1	ZINC000005413595	291266321	/nfs/dbraw/zinc/26/63/21/291266321.db2.gz	ZNQGMWRPSWIMRQ-RBBKRZOGSA-N	0	3	411.505	4.015	40	30	biogenic,in-vitro	HIEBHN
[O-]c1ccccc1C[NH2+]CC[C@H](S)CC[C@@H](S)CC[NH2+]Cc1ccccc1[O-]	ZINC000004706513	557585179	/nfs/dbraw/zinc/58/51/79/557585179.db2.gz	IGTKLUJOZGTRLI-WOJBJXKFSA-N	0	3	420.644	4.134	40	30		HIEBHN
Cc1cc(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c(C)n1C	ZINC000585295181	568746637	/nfs/dbraw/zinc/74/66/37/568746637.db2.gz	OQPHJIJNYNRNAC-UHFFFAOYSA-N	0	3	406.559	4.488	40	30		HIEBHN
C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1OCC	ZINC000012344929	568994634	/nfs/dbraw/zinc/99/46/34/568994634.db2.gz	HNZMKGODLJMWRK-WPUZRXDDSA-N	0	3	409.501	4.251	40	30		HIEBHN
C#CCOc1ccccc1CN1Cc2cc(C)ccc2OC2(CCN(CC)CC2)C1	ZINC000019527063	569018227	/nfs/dbraw/zinc/01/82/27/569018227.db2.gz	ZDOHYTBWNQLWKV-UHFFFAOYSA-N	0	3	404.554	4.256	40	30		HIEBHN
CN(C)c1ccc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cc1	ZINC000585295240	571304803	/nfs/dbraw/zinc/30/48/03/571304803.db2.gz	RJQBSRHWPCFYKN-GOSISDBHSA-N	0	3	418.570	4.599	40	30		HIEBHN
N#Cc1ccc(Nc2nc([C@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)cs2)cn1	ZINC000585295125	571305307	/nfs/dbraw/zinc/30/53/07/571305307.db2.gz	MNMRMRQWNDKHFH-SFHVURJKSA-N	0	3	414.538	5.014	40	30		HIEBHN
N#Cc1ccc(Nc2nc(C3CCN(Cc4ccc5[nH]ccc5c4)CC3)cs2)cn1	ZINC000585294737	571305312	/nfs/dbraw/zinc/30/53/12/571305312.db2.gz	IQMJBFRMURSPKD-UHFFFAOYSA-N	0	3	414.538	5.014	40	30		HIEBHN
COC(=O)c1ccccc1NC(CCN1CCN(c2ccccc2)CC1)=NC(C)(C)C	ZINC000005390517	557650356	/nfs/dbraw/zinc/65/03/56/557650356.db2.gz	TUQDGEBKIMTVNI-UHFFFAOYSA-N	0	3	422.573	4.104	40	30		HIEBHN
COc1cc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1OCCC(C)C	ZINC000009262325	560758180	/nfs/dbraw/zinc/75/81/80/560758180.db2.gz	SKSFWCFEOADYPQ-IIBYNOLFSA-N	0	3	404.470	4.151	40	30		HIEBHN
N#Cc1ccc(Nc2nc([C@@H]3CCCN(Cc4cc5ccccc5[nH]4)C3)cs2)cn1	ZINC000585295447	571305453	/nfs/dbraw/zinc/30/54/53/571305453.db2.gz	ZNXDTZAESJNVSV-QGZVFWFLSA-N	0	3	414.538	5.014	40	30		HIEBHN
CC[NH+](CC)CC(C)(C)CN1CCC[C@H]1c1cccc([N-]c2ncc(C#N)s2)n1	ZINC000585294633	571307384	/nfs/dbraw/zinc/30/73/84/571307384.db2.gz	SQOUFXMLDABLAK-IBGZPJMESA-N	0	3	412.607	4.658	40	30		HIEBHN
CCN1CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000005807724	557675709	/nfs/dbraw/zinc/67/57/09/557675709.db2.gz	JYLZSDOALDKVPO-IBMQNESTSA-N	0	3	421.537	4.072	40	30		HIEBHN
C=CCOc1c(Br)cc(CN[C@H](C)[C@@H](O)c2ccccc2)cc1OC	ZINC000022076655	568473692	/nfs/dbraw/zinc/47/36/92/568473692.db2.gz	YUXGLRBWMRCTJB-AUUYWEPGSA-N	0	3	406.320	4.234	40	30		HIEBHN
C[C@@H](N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]1(O)C#Cc1ccccc1)c1ccccc1	ZINC000095951567	568936748	/nfs/dbraw/zinc/93/67/48/568936748.db2.gz	JHXBYQJVECWVEW-ROSOWXQZSA-N	0	3	420.553	4.129	40	30		HIEBHN
CN(C)c1ccc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cc1	ZINC000585295241	571304897	/nfs/dbraw/zinc/30/48/97/571304897.db2.gz	RJQBSRHWPCFYKN-SFHVURJKSA-N	0	3	418.570	4.599	40	30		HIEBHN