smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C2=NN[C@H](c3cc(C(C)C)ccc3[O-])C2)cc1	ZINC000020390381	182213664	/nfs/dbraw/zinc/21/36/64/182213664.db2.gz	LEJZPSSCRGQTSE-SFHVURJKSA-N	-1	3	310.397	3.963	10	10		DHCEHM
Cc1ccc([C@@H](C)NCc2cc(Br)ccc2[O-])o1	ZINC000226036275	337196315	/nfs/dbraw/zinc/19/63/15/337196315.db2.gz	SRFRBTDWXVRUEI-SNVBAGLBSA-N	-1	3	310.191	3.907	10	10		DHCEHM
[O-]c1c(F)cccc1CN[C@H]1CCSc2ccc(F)cc21	ZINC000164961768	339052706	/nfs/dbraw/zinc/05/27/06/339052706.db2.gz	LCLZMJXDPNABJU-AWEZNQCLSA-N	-1	3	307.365	3.997	10	10		DHCEHM
[O-]c1c(O)c2cc(I)ccc2cc1Cl	ZINC000039091675	183013867	/nfs/dbraw/zinc/01/38/67/183013867.db2.gz	LSFQRMZHTBFCBN-UHFFFAOYSA-N	-1	3	320.513	3.509	10	10		DHCEHM
[O-]c1c(F)cccc1CN[C@@H]1CCSc2ccc(F)cc21	ZINC000164961657	339052760	/nfs/dbraw/zinc/05/27/60/339052760.db2.gz	LCLZMJXDPNABJU-CQSZACIVSA-N	-1	3	307.365	3.997	10	10		DHCEHM
CC(C)[C@@H](N[C@H](C)c1ccc(F)cc1[O-])c1nc(C2CC2)no1	ZINC000186037415	333216842	/nfs/dbraw/zinc/21/68/42/333216842.db2.gz	GGRRCUWPJXIGHX-MEBBXXQBSA-N	-1	3	319.380	3.840	10	10		DHCEHM
[O-]c1ccc(Cl)c(F)c1CN[C@H]1CCOc2ccccc21	ZINC000190689887	337289542	/nfs/dbraw/zinc/28/95/42/337289542.db2.gz	ANAWTPYZFBVTCA-ZDUSSCGKSA-N	-1	3	307.752	3.798	10	10		DHCEHM
CC(C)c1nc(C2(NCc3cc(F)ccc3[O-])CCCC2)no1	ZINC000180599133	519860220	/nfs/dbraw/zinc/86/02/20/519860220.db2.gz	PTKATPNKUQPXJC-UHFFFAOYSA-N	-1	3	319.380	3.597	10	10		DHCEHM
CCc1nccn1[C@@H]1CCCN(Cc2cccc(Cl)c2[O-])C1	ZINC000180138943	522594340	/nfs/dbraw/zinc/59/43/40/522594340.db2.gz	COQIOFSJJSPONV-CQSZACIVSA-N	-1	3	319.836	3.642	10	10		DHCEHM
Cc1ccc([C@H](C)NCc2cc(Br)ccc2[O-])o1	ZINC000226036284	337196218	/nfs/dbraw/zinc/19/62/18/337196218.db2.gz	SRFRBTDWXVRUEI-JTQLQIEISA-N	-1	3	310.191	3.907	10	10		DHCEHM
Cc1ccc([C@H]2CN(Cc3cc(Cl)ccc3[O-])CCO2)o1	ZINC000093864818	1032563085	/nfs/dbraw/zinc/56/30/85/1032563085.db2.gz	HBYNHFBJRLDEHB-MRXNPFEDSA-N	-1	3	307.777	3.521	10	10		DHCEHM
COc1cccc2c1C(=O)c1ccc3cc(C)cc([O-])c3c1C2=O	ZINC000004654727	181132637	/nfs/dbraw/zinc/13/26/37/181132637.db2.gz	YCYXQISGHUDFRO-UHFFFAOYSA-N	-1	3	318.328	3.638	10	10	in-vitro	DHCEHM
CC[C@@H](NCC(F)(F)F)c1cc(Br)ccc1[O-]	ZINC000019504841	182126852	/nfs/dbraw/zinc/12/68/52/182126852.db2.gz	AOUDALZRQRWONH-SECBINFHSA-N	-1	3	312.129	3.758	10	10		DHCEHM
CCn1c2ccccc2nc1[C@H](C)NCc1cc(F)ccc1[O-]	ZINC000180923258	523294820	/nfs/dbraw/zinc/29/48/20/523294820.db2.gz	PEPVHGPUBNISCR-LBPRGKRZSA-N	-1	3	313.376	3.752	10	10		DHCEHM
Cc1ccc([C@@H]2CN(Cc3cc(Cl)ccc3[O-])CCO2)o1	ZINC000093864817	1032562664	/nfs/dbraw/zinc/56/26/64/1032562664.db2.gz	HBYNHFBJRLDEHB-INIZCTEOSA-N	-1	3	307.777	3.521	10	10		DHCEHM
CC(C)[C@@H](N[C@@H](C)c1ccc(F)cc1[O-])c1nc(C2CC2)no1	ZINC000186037377	333216753	/nfs/dbraw/zinc/21/67/53/333216753.db2.gz	GGRRCUWPJXIGHX-ZUZCIYMTSA-N	-1	3	319.380	3.840	10	10		DHCEHM
Cc1cnn([C@H]2CCCN(Cc3c([O-])ccc(Cl)c3F)C2)c1	ZINC000191344020	337296168	/nfs/dbraw/zinc/29/61/68/337296168.db2.gz	GDBKFKFCPKSLQW-LBPRGKRZSA-N	-1	3	323.799	3.527	10	10		DHCEHM
O=C([O-])C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2ccccc21	ZINC000692428844	976468493	/nfs/dbraw/zinc/46/84/93/976468493.db2.gz	PTXAVMTWZBQEOB-UHFFFAOYSA-N	-1	3	321.376	3.632	10	10		DHCEHM
O=C([O-])C[N@@H+](Cc1ccccc1)Cc1c([O-])ccc2ccccc21	ZINC000692428844	976468503	/nfs/dbraw/zinc/46/85/03/976468503.db2.gz	PTXAVMTWZBQEOB-UHFFFAOYSA-N	-1	3	321.376	3.632	10	10		DHCEHM
Cc1nn(C(C)C)cc1NCc1cc(Br)ccc1[O-]	ZINC000725242431	563525529	/nfs/dbraw/zinc/52/55/29/563525529.db2.gz	DQMJCGVIOYLUFO-UHFFFAOYSA-N	-1	3	324.222	3.853	10	10		DHCEHM
O=[N+]([O-])c1cc([O-])c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(O)cc1)N2	ZINC000013636953	181871391	/nfs/dbraw/zinc/87/13/91/181871391.db2.gz	NHTQCCXUZPKUKI-GRDNDAEWSA-N	-1	3	324.336	3.833	10	10		DHCEHM
CC(=Nc1ccc(F)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000017031924	182070024	/nfs/dbraw/zinc/07/00/24/182070024.db2.gz	IGGBFLRUDOGGGG-SFQUDFHCSA-N	-1	3	309.344	3.934	10	10		DHCEHM
Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1cc(Cl)ccc1[O-]	ZINC000122767927	337023625	/nfs/dbraw/zinc/02/36/25/337023625.db2.gz	YYMLAFWQVLOBKT-OAHLLOKOSA-N	-1	3	319.836	3.733	10	10		DHCEHM
CCc1nccn1[C@H]1CCCN(Cc2cccc(Cl)c2[O-])C1	ZINC000180138957	522598375	/nfs/dbraw/zinc/59/83/75/522598375.db2.gz	COQIOFSJJSPONV-AWEZNQCLSA-N	-1	3	319.836	3.642	10	10		DHCEHM
COc1ccc(N=C(C)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000017055749	182073283	/nfs/dbraw/zinc/07/32/83/182073283.db2.gz	RHUMADYCCYAALS-QGOAFFKASA-N	-1	3	321.380	3.804	10	10		DHCEHM
Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1cccc(Cl)c1[O-]	ZINC000180136424	337172410	/nfs/dbraw/zinc/17/24/10/337172410.db2.gz	DMMZDAKWTINOHC-OAHLLOKOSA-N	-1	3	319.836	3.733	10	10		DHCEHM
Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1cc(Cl)ccc1[O-]	ZINC000122767715	337023701	/nfs/dbraw/zinc/02/37/01/337023701.db2.gz	YYMLAFWQVLOBKT-HNNXBMFYSA-N	-1	3	319.836	3.733	10	10		DHCEHM
CC[C@H](NCC(F)(F)F)c1cc(Br)ccc1[O-]	ZINC000019504842	182126542	/nfs/dbraw/zinc/12/65/42/182126542.db2.gz	AOUDALZRQRWONH-VIFPVBQESA-N	-1	3	312.129	3.758	10	10		DHCEHM
CC(=Nc1ccccc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000017031923	182069864	/nfs/dbraw/zinc/06/98/64/182069864.db2.gz	WDWOGZUJQNSXOS-SFQUDFHCSA-N	-1	3	309.344	3.934	10	10		DHCEHM
COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccccc3)c2=O)cc1	ZINC000017055741	182073576	/nfs/dbraw/zinc/07/35/76/182073576.db2.gz	WDOXUOGCQKQXHL-QGOAFFKASA-N	-1	3	321.380	3.804	10	10		DHCEHM
[O-]c1ccc(Cl)c(F)c1CN[C@@H]1CCOc2ccccc21	ZINC000190689869	337289744	/nfs/dbraw/zinc/28/97/44/337289744.db2.gz	ANAWTPYZFBVTCA-CYBMUJFWSA-N	-1	3	307.752	3.798	10	10		DHCEHM
[O-]c1c(Cl)cc(Cl)cc1CN[C@@H]1COc2ccccc21	ZINC000070070139	331647241	/nfs/dbraw/zinc/64/72/41/331647241.db2.gz	ITFKPEWPMLAADR-CYBMUJFWSA-N	-1	3	310.180	3.922	10	10		DHCEHM
CCn1c2ccccc2nc1[C@@H](C)NCc1cc(F)ccc1[O-]	ZINC000180923236	523292135	/nfs/dbraw/zinc/29/21/35/523292135.db2.gz	PEPVHGPUBNISCR-GFCCVEGCSA-N	-1	3	313.376	3.752	10	10		DHCEHM
CC(C)[C@H](N[C@H](C)c1ccc(F)cc1[O-])c1nc(C2CC2)no1	ZINC000186037394	333216716	/nfs/dbraw/zinc/21/67/16/333216716.db2.gz	GGRRCUWPJXIGHX-BMIGLBTASA-N	-1	3	319.380	3.840	10	10		DHCEHM
CC(C)[C@H](N[C@@H](C)c1ccc(F)cc1[O-])c1nc(C2CC2)no1	ZINC000186037355	333216720	/nfs/dbraw/zinc/21/67/20/333216720.db2.gz	GGRRCUWPJXIGHX-BONVTDFDSA-N	-1	3	319.380	3.840	10	10		DHCEHM
Cc1cnn([C@@H]2CCCN(Cc3c([O-])ccc(Cl)c3F)C2)c1	ZINC000191344002	337296173	/nfs/dbraw/zinc/29/61/73/337296173.db2.gz	GDBKFKFCPKSLQW-GFCCVEGCSA-N	-1	3	323.799	3.527	10	10		DHCEHM
CC[C@H](NCc1ccccn1)c1cc(Br)ccc1[O-]	ZINC000019957588	182170217	/nfs/dbraw/zinc/17/02/17/182170217.db2.gz	NLZZOTSAGAQAGP-AWEZNQCLSA-N	-1	3	321.218	3.791	10	10		DHCEHM
CC[C@@H](NCc1ccccn1)c1cc(Br)ccc1[O-]	ZINC000019957584	182170268	/nfs/dbraw/zinc/17/02/68/182170268.db2.gz	NLZZOTSAGAQAGP-CQSZACIVSA-N	-1	3	321.218	3.791	10	10		DHCEHM
Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1cccc(Cl)c1[O-]	ZINC000180136406	337172485	/nfs/dbraw/zinc/17/24/85/337172485.db2.gz	DMMZDAKWTINOHC-HNNXBMFYSA-N	-1	3	319.836	3.733	10	10		DHCEHM
CCn1cc(C2CCN(Cc3cccc(Cl)c3[O-])CC2)cn1	ZINC000179979684	523356874	/nfs/dbraw/zinc/35/68/74/523356874.db2.gz	ZKLBBQPOTFHKRG-UHFFFAOYSA-N	-1	3	319.836	3.642	10	10		DHCEHM
O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(O)c1[O-]	ZINC000040567107	183103781	/nfs/dbraw/zinc/10/37/81/183103781.db2.gz	IRWHIFFBDPTIFX-UHFFFAOYSA-N	-1	3	320.757	3.613	10	10		DHCEHM
COc1ccc(C2=NN[C@@H](c3cc(C(C)C)ccc3[O-])C2)cc1	ZINC000020390376	182213692	/nfs/dbraw/zinc/21/36/92/182213692.db2.gz	LEJZPSSCRGQTSE-GOSISDBHSA-N	-1	3	310.397	3.963	10	10		DHCEHM