smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CCC[N@H+]1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O	ZINC000059113819	205280247	/nfs/dbraw/zinc/28/02/47/205280247.db2.gz	RBKYCZCNVBZBJX-QGZVFWFLSA-N	1	1	359.473	3.708	1	30		FHEFMO
C=CC[N@H+]1CCc2c3ccc4cc(O)c(OC)cc4c3c(OC)c(O)c2C1	ZINC000039009113	206341103	/nfs/dbraw/zinc/34/11/03/206341103.db2.gz	GFTFQCRSRIGURP-UHFFFAOYSA-N	1	1	365.429	3.966	1	30	in-vivo	FHEFMO
C=CC[N@@H+]1CCc2c3ccc4cc(O)c(OC)cc4c3c(OC)c(O)c2C1	ZINC000039009113	206341104	/nfs/dbraw/zinc/34/11/04/206341104.db2.gz	GFTFQCRSRIGURP-UHFFFAOYSA-N	1	1	365.429	3.966	1	30	in-vivo	FHEFMO
Cc1c2c(C=Cc3cccc(C[NH+]4CCN(C)CC4)c3)n[nH]c2ccc1C#N	ZINC000049070463	205169108	/nfs/dbraw/zinc/16/91/08/205169108.db2.gz	XTWXMJDVQOEURD-SOFGYWHQSA-N	1	1	371.488	3.661	1	30		FHEFMO
Cc1c(-c2ccccc2)[nH]c(=O)n1C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000001490296	204009122	/nfs/dbraw/zinc/00/91/22/204009122.db2.gz	JLSSZJJVQVSQHQ-UHFFFAOYSA-N	1	1	372.472	3.861	1	30		FHEFMO
C[C@H]1CCC[N@H+]1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O	ZINC000059114030	205280515	/nfs/dbraw/zinc/28/05/15/205280515.db2.gz	TXFFWCPTQAOPNJ-KRWDZBQOSA-N	1	1	359.473	3.708	1	30		FHEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(C)cc2)nc1	ZINC000169308653	206759284	/nfs/dbraw/zinc/75/92/84/206759284.db2.gz	FYUXYDHCNIKHKD-HNNXBMFYSA-N	1	1	357.461	3.729	1	30		FHEFMO
CC[N@@H+](C)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1	ZINC000040866896	208272150	/nfs/dbraw/zinc/27/21/50/208272150.db2.gz	GJSOIUMBSCXVRP-VCHYOVAHSA-N	1	1	351.446	3.978	1	30		FHEFMO
C[N@H+]1CCC[C@@H](Cn2c3ccccc3c(-c3ccccc3)c(C#N)c2=O)C1	ZINC000095592878	209084108	/nfs/dbraw/zinc/08/41/08/209084108.db2.gz	ZQHHWQWMINNVJW-QGZVFWFLSA-N	1	1	357.457	3.882	1	30		FHEFMO
C[N@H+]1CCC[C@H](Cn2c3ccccc3c(-c3ccccc3)c(C#N)c2=O)C1	ZINC000095592877	209083802	/nfs/dbraw/zinc/08/38/02/209083802.db2.gz	ZQHHWQWMINNVJW-KRWDZBQOSA-N	1	1	357.457	3.882	1	30		FHEFMO
C#Cc1cccc2c(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)c(C)nn21	ZINC000013438653	533348404	/nfs/dbraw/zinc/34/84/04/533348404.db2.gz	RZAVUFOOSFLHIY-UHFFFAOYSA-N	1	1	364.880	3.600	1	30		FHEFMO
C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)OCC)cc2)CC1	ZINC000028760489	210166774	/nfs/dbraw/zinc/16/67/74/210166774.db2.gz	UCPQKCMISWHLII-QFIPXVFZSA-N	1	1	364.489	3.756	1	30		FHEFMO
C=CC[NH2+]Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	ZINC000027320069	210160668	/nfs/dbraw/zinc/16/06/68/210160668.db2.gz	MEEVQOWLLDMZII-UHFFFAOYSA-N	1	1	363.852	3.547	1	30		FHEFMO
N#Cc1ccc(C2=CC[N@@H+](CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1	ZINC000013581605	211040584	/nfs/dbraw/zinc/04/05/84/211040584.db2.gz	MZHYWIJAWKIEEW-UHFFFAOYSA-N	1	1	370.456	3.929	1	30		FHEFMO
O=c1[nH]c2ccc(C#CC[NH+]3CCC(=Cc4ccc(F)cc4)CC3)cc2[nH]1	ZINC000028226565	210163590	/nfs/dbraw/zinc/16/35/90/210163590.db2.gz	SBRPTGBTESGCHP-UHFFFAOYSA-N	1	1	361.420	3.526	1	30		FHEFMO
CC1=[N+](C)N(c2ccccc2)C(=O)C1N=Cc1c(Cl)cccc1Cl	ZINC000101634736	222278820	/nfs/dbraw/zinc/27/88/20/222278820.db2.gz	NUHLJLPQJFXWKP-LASGFXPTSA-N	1	1	361.252	3.846	3	30		FHEFMO
CC1=[N+](C)N(c2ccccc2)C(=O)[C@@H]1N=Cc1c(Cl)cccc1Cl	ZINC000101634736	222278824	/nfs/dbraw/zinc/27/88/24/222278824.db2.gz	NUHLJLPQJFXWKP-LASGFXPTSA-N	1	1	361.252	3.846	3	30		FHEFMO
COc1ccc(-c2ccccc2)cc1[C@@H](C)C#Cc1c(C)[nH+]c(N)nc1N	ZINC000169307119	210174330	/nfs/dbraw/zinc/17/43/30/210174330.db2.gz	PFZXPVFWXCUAJW-AWEZNQCLSA-N	1	1	358.445	3.780	1	30		FHEFMO
COc1ccc(-c2ccccc2)cc1[C@H](C)C#Cc1c(C)[nH+]c(N)nc1N	ZINC000169307120	210173853	/nfs/dbraw/zinc/17/38/53/210173853.db2.gz	PFZXPVFWXCUAJW-CQSZACIVSA-N	1	1	358.445	3.780	1	30		FHEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(C)cc2)nc1	ZINC000169308652	210174837	/nfs/dbraw/zinc/17/48/37/210174837.db2.gz	FYUXYDHCNIKHKD-OAHLLOKOSA-N	1	1	357.461	3.729	1	30		FHEFMO
COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)[nH+]c(N)nc1N	ZINC000064503655	210096311	/nfs/dbraw/zinc/09/63/11/210096311.db2.gz	DATCFVVEPPDLRQ-AWEZNQCLSA-N	1	1	358.445	3.780	1	30	in-vitro	FHEFMO
COc1ccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CC[N@@H+](C)[C@@H]2C3)cc1	ZINC000013744393	211056260	/nfs/dbraw/zinc/05/62/60/211056260.db2.gz	ABVYYLMONIBFMA-OSVBQNSNSA-N	1	1	363.457	3.789	1	30		FHEFMO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2CCC[NH2+][C@@H]2C1	ZINC000085544892	291074343	/nfs/dbraw/zinc/07/43/43/291074343.db2.gz	IXLSMZJFEGWTTO-YMXDWUKFSA-N	1	1	370.581	3.926	1	30	biogenic,in-vitro	FHEFMO
O=C1C=C(NCCC[C@H]2CCC[N@H+]3CCCC[C@@H]23)C(=O)c2ccccc21	ZINC000017140452	220207631	/nfs/dbraw/zinc/20/76/31/220207631.db2.gz	OTIKYMAERVLSHD-JXFKEZNVSA-N	1	1	352.478	3.584	1	30		FHEFMO
CC[N@@H+](C)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1	ZINC000040872524	220923796	/nfs/dbraw/zinc/92/37/96/220923796.db2.gz	GPYGXOUSPJRDRN-JMIUGGIZSA-N	1	1	353.418	3.772	1	30		FHEFMO
C[C@@H]1CCC[N@H+]1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O	ZINC000059114034	221123868	/nfs/dbraw/zinc/12/38/68/221123868.db2.gz	TXFFWCPTQAOPNJ-QGZVFWFLSA-N	1	1	359.473	3.708	1	30		FHEFMO
O/N=C1\CCc2cc(-c3nc(C4CC[NH2+]CC4)[nH]c3-c3ccncc3)ccc21	ZINC000003943386	581096366	/nfs/dbraw/zinc/09/63/66/581096366.db2.gz	XUFXPPUENFNHAF-ZXVVBBHZSA-N	1	1	373.460	3.730	1	30		FHEFMO
COc1cccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CC[N@@H+](C)[C@@H]2C3)c1	ZINC000013744401	220092400	/nfs/dbraw/zinc/09/24/00/220092400.db2.gz	VLVOHDGUYOEEQC-OSVBQNSNSA-N	1	1	363.457	3.789	1	30		FHEFMO