smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2[N+](=O)[O-])cc1OC	ZINC000034857727	569667504	/nfs/dbraw/zinc/66/75/04/569667504.db2.gz	FCCBAOBCYUEGEW-QFIPXVFZSA-N	0	3	478.457	4.026	40	30		JIEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164137	569676462	/nfs/dbraw/zinc/67/64/62/569676462.db2.gz	NIYYHBGKNZDKID-QHCPKHFHSA-N	0	3	487.468	4.499	40	30		JIEBHN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2[N+](=O)[O-])cc1OC	ZINC000034857726	569667585	/nfs/dbraw/zinc/66/75/85/569667585.db2.gz	FCCBAOBCYUEGEW-JOCHJYFZSA-N	0	3	478.457	4.026	40	30		JIEBHN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C(C)C)C(C)C)cc1OC	ZINC000015023265	525225347	/nfs/dbraw/zinc/22/53/47/525225347.db2.gz	BYHHZJANVZDISH-XMMPIXPASA-N	0	3	466.578	4.401	40	30		JIEBHN
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C(C)C)C(C)C)cc1OC	ZINC000015023262	525390304	/nfs/dbraw/zinc/39/03/04/525390304.db2.gz	BYHHZJANVZDISH-DEOSSOPVSA-N	0	3	466.578	4.401	40	30		JIEBHN
CC(=NNC(N)=S)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000102967189	569830285	/nfs/dbraw/zinc/83/02/85/569830285.db2.gz	PYQPPALSFUMXAU-AQGHKZPMSA-N	0	3	464.635	4.443	40	30		JIEBHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000006239714	554520949	/nfs/dbraw/zinc/52/09/49/554520949.db2.gz	CBBHXZUZMVRQMP-HSZRJFAPSA-N	0	3	458.470	4.424	40	30		JIEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164135	569676386	/nfs/dbraw/zinc/67/63/86/569676386.db2.gz	NIYYHBGKNZDKID-HSZRJFAPSA-N	0	3	487.468	4.499	40	30		JIEBHN
Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1	ZINC000008636174	560106754	/nfs/dbraw/zinc/10/67/54/560106754.db2.gz	FWASGRIPYJPQAQ-SXLOBPIMSA-N	0	3	462.648	4.185	40	30	biogenic,in-vitro	JIEBHN
CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C(F)(F)F)n1	ZINC000328984126	570180563	/nfs/dbraw/zinc/18/05/63/570180563.db2.gz	HLQUEYFQNCAAFJ-UHFFFAOYSA-N	0	3	461.332	4.094	40	30		JIEBHN
CC(=NNC(N)=S)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000104296390	569844908	/nfs/dbraw/zinc/84/49/08/569844908.db2.gz	PYQPPALSFUMXAU-YYPZQEMISA-N	0	3	464.635	4.443	40	30		JIEBHN
Cc1ccccc1N1OC2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccco1	ZINC000008741684	554644360	/nfs/dbraw/zinc/64/43/60/554644360.db2.gz	DVZRMSGKLFQKGV-YPAWHYETSA-N	0	3	459.527	4.451	40	30		JIEBHN
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1	ZINC000008791042	554684195	/nfs/dbraw/zinc/68/41/95/554684195.db2.gz	ZUVFLFLCXSNTLA-UWYNIXQCSA-N	0	3	460.014	4.150	40	30		JIEBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	ZINC000009479094	520386437	/nfs/dbraw/zinc/38/64/37/520386437.db2.gz	NTZYRNMWDDLBAP-GVAUOCQISA-N	0	3	453.498	4.398	40	30		JIEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702538	570022584	/nfs/dbraw/zinc/02/25/84/570022584.db2.gz	ISKYSSBSOVBZCF-ZVQQDINOSA-N	0	3	450.491	4.388	40	30		JIEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@@H]12	ZINC000035363884	569682772	/nfs/dbraw/zinc/68/27/72/569682772.db2.gz	QAVKKTGTMMWWSF-WWJQYEKBSA-N	0	3	469.622	4.300	40	30		JIEBHN
CC(=NNC(N)=S)[C@H](CN1CCCCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000104296399	569844859	/nfs/dbraw/zinc/84/48/59/569844859.db2.gz	PYQPPALSFUMXAU-ABZCZWEFSA-N	0	3	464.635	4.443	40	30		JIEBHN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C	ZINC000409305952	570197951	/nfs/dbraw/zinc/19/79/51/570197951.db2.gz	NZHUBEMHDXFYRK-UHFFFAOYSA-N	0	3	450.340	4.406	40	30		JIEBHN
O[C@@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF	ZINC000100238853	569756075	/nfs/dbraw/zinc/75/60/75/569756075.db2.gz	IMAXLOATSYHDEV-LBPRGKRZSA-N	0	3	477.314	4.300	40	30		JIEBHN
COc1ccc(/N=C2\S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CCN(C)C)cc1	ZINC000102925156	536613714	/nfs/dbraw/zinc/61/37/14/536613714.db2.gz	WWGKYTVOQWOYFW-DNLCFCFBSA-N	0	3	460.943	4.422	40	30		JIEBHN
O[C@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF	ZINC000100238854	569756087	/nfs/dbraw/zinc/75/60/87/569756087.db2.gz	IMAXLOATSYHDEV-GFCCVEGCSA-N	0	3	477.314	4.300	40	30		JIEBHN
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1	ZINC000008791040	554684288	/nfs/dbraw/zinc/68/42/88/554684288.db2.gz	ZUVFLFLCXSNTLA-ZLQOAXGPSA-N	0	3	460.014	4.150	40	30		JIEBHN
Cc1ccccc1N1OC2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccco1	ZINC000017995160	556275033	/nfs/dbraw/zinc/27/50/33/556275033.db2.gz	DVZRMSGKLFQKGV-BHIFYINESA-N	0	3	459.527	4.451	40	30		JIEBHN
CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3cccc(C#N)c3)n(C)n2)cc1	ZINC000008635358	565098139	/nfs/dbraw/zinc/09/81/39/565098139.db2.gz	WNVYWNHHSVGBDM-GPUOULLFSA-N	0	3	499.688	4.189	40	30	biogenic,in-vitro	JIEBHN
CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1	ZINC000101203148	569787022	/nfs/dbraw/zinc/78/70/22/569787022.db2.gz	NTZYRNMWDDLBAP-SDHSZQHLSA-N	0	3	453.498	4.398	40	30		JIEBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	ZINC000101203148	569787023	/nfs/dbraw/zinc/78/70/23/569787023.db2.gz	NTZYRNMWDDLBAP-SDHSZQHLSA-N	0	3	453.498	4.398	40	30		JIEBHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@H]12	ZINC000012883113	556123968	/nfs/dbraw/zinc/12/39/68/556123968.db2.gz	QAVKKTGTMMWWSF-NTCVJQIISA-N	0	3	469.622	4.300	40	30		JIEBHN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2[N+](=O)[O-])cc1OC	ZINC000015920269	556067640	/nfs/dbraw/zinc/06/76/40/556067640.db2.gz	YVIUUMHLVZEYKS-QFIPXVFZSA-N	0	3	494.525	4.495	40	30		JIEBHN
CC(=NNC(N)=S)[C@H](CN1CCCCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000102967190	569830265	/nfs/dbraw/zinc/83/02/65/569830265.db2.gz	PYQPPALSFUMXAU-NVAPEYQRSA-N	0	3	464.635	4.443	40	30		JIEBHN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2[N+](=O)[O-])cc1OC	ZINC000015920270	556067613	/nfs/dbraw/zinc/06/76/13/556067613.db2.gz	YVIUUMHLVZEYKS-JOCHJYFZSA-N	0	3	494.525	4.495	40	30		JIEBHN
COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)CC2	ZINC000008762518	554662172	/nfs/dbraw/zinc/66/21/72/554662172.db2.gz	UCSAOIGRLWQSRE-SAFUCCDOSA-N	0	3	455.595	4.150	40	30		JIEBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	ZINC000013804780	555622890	/nfs/dbraw/zinc/62/28/90/555622890.db2.gz	NTZYRNMWDDLBAP-DSITVLBTSA-N	0	3	453.498	4.398	40	30		JIEBHN
N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(F)cc3)C2)c1	ZINC000020503676	526720882	/nfs/dbraw/zinc/72/08/82/526720882.db2.gz	OUBMKAJLCYVFCM-VQTJNVASSA-N	0	3	457.509	4.122	40	30	biogenic,in-vitro	JIEBHN
CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1	ZINC000101203144	569787005	/nfs/dbraw/zinc/78/70/05/569787005.db2.gz	NTZYRNMWDDLBAP-SDHOMARFSA-N	0	3	453.498	4.398	40	30		JIEBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	ZINC000101203144	569787006	/nfs/dbraw/zinc/78/70/06/569787006.db2.gz	NTZYRNMWDDLBAP-SDHOMARFSA-N	0	3	453.498	4.398	40	30		JIEBHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000006239696	523561801	/nfs/dbraw/zinc/56/18/01/523561801.db2.gz	CBBHXZUZMVRQMP-QHCPKHFHSA-N	0	3	458.470	4.424	40	30		JIEBHN
COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)CC2	ZINC000008762517	554662161	/nfs/dbraw/zinc/66/21/61/554662161.db2.gz	UCSAOIGRLWQSRE-YIIYEXDESA-N	0	3	455.595	4.150	40	30		JIEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702537	570022683	/nfs/dbraw/zinc/02/26/83/570022683.db2.gz	ISKYSSBSOVBZCF-YAOQVBECSA-N	0	3	450.491	4.388	40	30		JIEBHN
C=CCOc1c(Br)cc(CNCCCSc2nnnn2-c2ccccc2)cc1OC	ZINC000022108392	519001484	/nfs/dbraw/zinc/00/14/84/519001484.db2.gz	VZBHUUCRARJZJX-UHFFFAOYSA-N	0	3	490.427	4.270	40	30		JIEBHN