smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929386	555981575	/nfs/dbraw/zinc/98/15/75/555981575.db2.gz	QZHMNFLWTJJSEY-QHCPKHFHSA-N	1	1	452.534	2.771	40	30		JFEBMO
Cc1cc2cc(C#N)c(N3CCCN(C(=S)NCCC[NH+]4CCOCC4)CC3)nc2cc1C	ZINC000035314020	569680443	/nfs/dbraw/zinc/68/04/43/569680443.db2.gz	IWKNBJGHARLBAL-UHFFFAOYSA-N	1	1	466.655	2.832	40	30		JFEBMO
C[N@H+]1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)C1	ZINC000118915711	569863003	/nfs/dbraw/zinc/86/30/03/569863003.db2.gz	FMTCXQTXVCANEY-WAOCWEDWSA-N	1	1	487.637	2.674	40	30	in-vitro	JFEBMO
C[NH+]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	ZINC000003993799	523927414	/nfs/dbraw/zinc/92/74/14/523927414.db2.gz	FIVYCSWOCXEWSE-UHFFFAOYSA-N	1	1	466.611	2.634	40	30	in-vivo	JFEBMO
CCCOc1c(Br)cc(/C=N/NC(=S)NCCC[NH+]2CCOCC2)cc1OC	ZINC000021274223	520291050	/nfs/dbraw/zinc/29/10/50/520291050.db2.gz	WMPPCONZFZJMQE-HYARGMPZSA-N	1	1	473.437	2.767	40	30		JFEBMO
CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)Nc5cccc(C#N)c5)c43)C2)CC1	ZINC000008300441	554565949	/nfs/dbraw/zinc/56/59/49/554565949.db2.gz	UYEYBNMAVSABFU-VQTJNVASSA-N	1	1	474.565	2.794	40	30	biogenic,in-vitro	JFEBMO
CC[NH+]1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccc(OC)cc2)CC1	ZINC000016757183	521701001	/nfs/dbraw/zinc/70/10/01/521701001.db2.gz	OWPWRGIQUXPYAW-NRFANRHFSA-N	1	1	458.566	2.746	40	30		JFEBMO
Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCC[NH+]4CCOCC4)CC3)nc2c1	ZINC000035291494	569679680	/nfs/dbraw/zinc/67/96/80/569679680.db2.gz	BPDRNWSCFMXWBH-UHFFFAOYSA-N	1	1	466.655	2.832	40	30		JFEBMO
CCOC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)CC1	ZINC000022579552	555939320	/nfs/dbraw/zinc/93/93/20/555939320.db2.gz	BVFHWTDIQLIPTK-UHFFFAOYSA-N	1	1	467.595	2.891	40	30		JFEBMO
CCOC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)CC1	ZINC000022579552	555939324	/nfs/dbraw/zinc/93/93/24/555939324.db2.gz	BVFHWTDIQLIPTK-UHFFFAOYSA-N	1	1	467.595	2.891	40	30		JFEBMO
Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCC[NH+]4CCOCC4)CC3)nc2c1C	ZINC000035291389	569679734	/nfs/dbraw/zinc/67/97/34/569679734.db2.gz	PVJWYNCTYFJJIY-UHFFFAOYSA-N	1	1	466.655	2.832	40	30		JFEBMO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N\n2cnc3sc4c(c3c2=O)CCCC4)CC1	ZINC000409004517	570097456	/nfs/dbraw/zinc/09/74/56/570097456.db2.gz	AJKQUEJSELVURB-CFRMEGHHSA-N	1	1	452.540	2.879	40	30		JFEBMO
N#Cc1cccc(C[NH+](Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1	ZINC000077263739	560046457	/nfs/dbraw/zinc/04/64/57/560046457.db2.gz	SERJIDAYUACJFH-PFBJBMPXSA-N	1	1	466.541	2.990	40	30	biogenic,in-vitro	JFEBMO
C[N@H+]1CCC[C@@H](C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1	ZINC000118915710	569863061	/nfs/dbraw/zinc/86/30/61/569863061.db2.gz	FMTCXQTXVCANEY-LAGINCEBSA-N	1	1	487.637	2.674	40	30	in-vitro	JFEBMO
CC(C)[N@@H+]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C1	ZINC000006559629	554551673	/nfs/dbraw/zinc/55/16/73/554551673.db2.gz	CMEXLSYDKQSKPF-UHFFFAOYSA-N	1	1	474.608	2.659	40	30		JFEBMO
CC(C)[N@H+]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C1	ZINC000006559629	554551675	/nfs/dbraw/zinc/55/16/75/554551675.db2.gz	CMEXLSYDKQSKPF-UHFFFAOYSA-N	1	1	474.608	2.659	40	30		JFEBMO
C[N@@H+]1CCc2c(C#N)c(NC(=O)CN3c4ccc(Br)cc4C(=O)C3=O)sc2C1	ZINC000408583478	570207259	/nfs/dbraw/zinc/20/72/59/570207259.db2.gz	UXJLAXDNALPGCW-UHFFFAOYSA-N	1	1	459.325	2.538	40	30		JFEBMO
C[N@H+]1CCc2c(C#N)c(NC(=O)CN3c4ccc(Br)cc4C(=O)C3=O)sc2C1	ZINC000408583478	570207260	/nfs/dbraw/zinc/20/72/60/570207260.db2.gz	UXJLAXDNALPGCW-UHFFFAOYSA-N	1	1	459.325	2.538	40	30		JFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929384	555981581	/nfs/dbraw/zinc/98/15/81/555981581.db2.gz	QZHMNFLWTJJSEY-HSZRJFAPSA-N	1	1	452.534	2.771	40	30		JFEBMO
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)C[N@@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O	ZINC000051353933	569851978	/nfs/dbraw/zinc/85/19/78/569851978.db2.gz	GHAOPEFWAWKIKB-NWVWQQAFSA-N	1	1	480.615	2.776	40	30		JFEBMO
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)C[N@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O	ZINC000051353933	569851979	/nfs/dbraw/zinc/85/19/79/569851979.db2.gz	GHAOPEFWAWKIKB-NWVWQQAFSA-N	1	1	480.615	2.776	40	30		JFEBMO
C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)C[NH+](C)C)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000015709088	518742153	/nfs/dbraw/zinc/74/21/53/518742153.db2.gz	HUHZRKCFOAXIKG-QXMSTPFKSA-N	1	1	462.660	2.977	40	30	biogenic,in-vitro	JFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929539	555982101	/nfs/dbraw/zinc/98/21/01/555982101.db2.gz	UBCSURAWQKKDNI-XMMPIXPASA-N	1	1	464.570	2.640	40	30		JFEBMO
Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCC[NH+]4CCOCC4)CC3)nc2c1	ZINC000035314795	569680553	/nfs/dbraw/zinc/68/05/53/569680553.db2.gz	IGCWDHVJMFOZFR-UHFFFAOYSA-N	1	1	452.628	2.524	40	30		JFEBMO
C[N@H+]1CCC[C@@H](C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)C1	ZINC000118915709	569863021	/nfs/dbraw/zinc/86/30/21/569863021.db2.gz	FMTCXQTXVCANEY-LAODKAIFSA-N	1	1	487.637	2.674	40	30	in-vitro	JFEBMO
C[N@H+]1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1	ZINC000118915712	569863029	/nfs/dbraw/zinc/86/30/29/569863029.db2.gz	FMTCXQTXVCANEY-YKZQPAGOSA-N	1	1	487.637	2.674	40	30	in-vitro	JFEBMO
COc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)ccc1OCC(=O)N1CCOCC1	ZINC000409210910	570169658	/nfs/dbraw/zinc/16/96/58/570169658.db2.gz	HLVJGILFQWFVIF-DHRITJCHSA-N	1	1	454.552	2.604	40	30		JFEBMO
COc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)ccc1OCC(=O)N1CCOCC1	ZINC000409210910	570169660	/nfs/dbraw/zinc/16/96/60/570169660.db2.gz	HLVJGILFQWFVIF-DHRITJCHSA-N	1	1	454.552	2.604	40	30		JFEBMO
CCOc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)ccc1OCC(=O)N1CCOCC1	ZINC000409215104	570171968	/nfs/dbraw/zinc/17/19/68/570171968.db2.gz	ZUQHKTPSIWQZHH-VULFUBBASA-N	1	1	468.579	2.995	40	30		JFEBMO
CCOc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)ccc1OCC(=O)N1CCOCC1	ZINC000409215104	570171969	/nfs/dbraw/zinc/17/19/69/570171969.db2.gz	ZUQHKTPSIWQZHH-VULFUBBASA-N	1	1	468.579	2.995	40	30		JFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929536	555982031	/nfs/dbraw/zinc/98/20/31/555982031.db2.gz	UBCSURAWQKKDNI-DEOSSOPVSA-N	1	1	464.570	2.640	40	30		JFEBMO
CC1=C[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)N1CC[NH+](C)CC1	ZINC000030880751	556386432	/nfs/dbraw/zinc/38/64/32/556386432.db2.gz	NEEUPOZTFXPNKA-FIXSFTCYSA-N	1	1	472.655	2.855	40	30	biogenic,in-vitro	JFEBMO
CC[NH+]1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccc(OC)cc2)CC1	ZINC000016757180	521700978	/nfs/dbraw/zinc/70/09/78/521700978.db2.gz	OWPWRGIQUXPYAW-OAQYLSRUSA-N	1	1	458.566	2.746	40	30		JFEBMO
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C[NH+](C)C)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000015709091	518742517	/nfs/dbraw/zinc/74/25/17/518742517.db2.gz	HUHZRKCFOAXIKG-QCUOAEKGSA-N	1	1	462.660	2.977	40	30	biogenic,in-vitro	JFEBMO
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccnc1)C[N@@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O	ZINC000051353927	569851995	/nfs/dbraw/zinc/85/19/95/569851995.db2.gz	RNJTWPAZJXFPGF-NWVWQQAFSA-N	1	1	480.615	2.776	40	30		JFEBMO
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccnc1)C[N@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O	ZINC000051353927	569851996	/nfs/dbraw/zinc/85/19/96/569851996.db2.gz	RNJTWPAZJXFPGF-NWVWQQAFSA-N	1	1	480.615	2.776	40	30		JFEBMO