smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C=NNc2cc[nH+]c3cc(OC)ccc23)cc1	ZINC000043080505	183335132	/nfs/dbraw/zinc/33/51/32/183335132.db2.gz	ROSDAGPOHHOIDR-UDWIEESQSA-N	1	1	307.353	3.698	1	30		DHEFMO
CC[N@H+]1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	ZINC000062178477	184212142	/nfs/dbraw/zinc/21/21/42/184212142.db2.gz	PLBKGGOLUKCRLT-CTNGQTDRSA-N	1	1	317.436	3.756	1	30		DHEFMO
CC(C)[N@H+]1CC[C@H](O/N=C/c2cccc(C(F)(F)F)c2)C1	ZINC000095589578	185382147	/nfs/dbraw/zinc/38/21/47/185382147.db2.gz	XMCNFUKMIGPZJH-FRSZACSASA-N	1	1	300.324	3.539	1	30		DHEFMO
CC(C)[N@H+]1CC[C@@H](O/N=C/c2cccc(C(F)(F)F)c2)C1	ZINC000095589579	185381998	/nfs/dbraw/zinc/38/19/98/185381998.db2.gz	XMCNFUKMIGPZJH-MRGVZLDZSA-N	1	1	300.324	3.539	1	30		DHEFMO
C[N@H+]1CC[C@@H](c2c[nH]c3cc(NC(=N)c4cccs4)ccc32)C1	ZINC000140928946	186028197	/nfs/dbraw/zinc/02/81/97/186028197.db2.gz	AYWFLUAPTCGEDM-GFCCVEGCSA-N	1	1	324.453	3.686	1	30		DHEFMO
C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](CC(=O)[C@@H](C#N)c1ccccc1)C2	ZINC000004167037	181081203	/nfs/dbraw/zinc/08/12/03/181081203.db2.gz	KJROHAMFDJJMQK-ZWOKBUDYSA-N	1	1	310.441	3.763	1	30		DHEFMO
CON=C(N)CCCCCCCCCCCCC(N)=[NH+]OC	ZINC000038882457	183012295	/nfs/dbraw/zinc/01/22/95/183012295.db2.gz	DKXHWNCXDWVYLV-UHFFFAOYSA-N	1	1	314.474	3.714	1	30		DHEFMO
C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](O)[C@@H](C)C[N@H+]1C	ZINC000096888329	185390343	/nfs/dbraw/zinc/39/03/43/185390343.db2.gz	VCXCXXJJHZVDSD-GJGHSUIPSA-N	1	1	324.468	3.582	1	30		DHEFMO
N#Cc1ccc2[nH+]c(N)n(-c3nc(-c4ccccc4)cs3)c2c1	ZINC000063298071	190696684	/nfs/dbraw/zinc/69/66/84/190696684.db2.gz	KOHNRDPXFDZZJF-UHFFFAOYSA-N	1	1	317.377	3.603	1	30		DHEFMO
CCCCCCCC/C=C1\CC[C@H](C[NH+]2CCOCC2)C1=O	ZINC000073258689	191296692	/nfs/dbraw/zinc/29/66/92/191296692.db2.gz	WPRHBYYXYWXYPW-JIARHERNSA-N	1	1	307.478	3.975	1	30		DHEFMO
C=CCc1cnc(CCC)n1CCCn1cc[nH+]c1CCC	ZINC000043013918	183328009	/nfs/dbraw/zinc/32/80/09/183328009.db2.gz	WGJGPIUSFBMNTG-UHFFFAOYSA-N	1	1	300.450	3.803	1	30		DHEFMO
C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](CC(=O)[C@@H](C#N)c1ccccc1)C2	ZINC000004167038	181081346	/nfs/dbraw/zinc/08/13/46/181081346.db2.gz	KJROHAMFDJJMQK-FUHIMQAGSA-N	1	1	310.441	3.763	1	30		DHEFMO
C=C(C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C)c1ccccc1	ZINC000006488723	181345216	/nfs/dbraw/zinc/34/52/16/181345216.db2.gz	ZVKBBTVDGWBBOO-OAHLLOKOSA-N	1	1	319.408	3.659	1	30		DHEFMO
C=C(C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C)c1ccccc1	ZINC000006488723	181345218	/nfs/dbraw/zinc/34/52/18/181345218.db2.gz	ZVKBBTVDGWBBOO-OAHLLOKOSA-N	1	1	319.408	3.659	1	30		DHEFMO
C=C(C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C)c1ccccc1	ZINC000006495348	181345517	/nfs/dbraw/zinc/34/55/17/181345517.db2.gz	ZVKBBTVDGWBBOO-HNNXBMFYSA-N	1	1	319.408	3.659	1	30		DHEFMO
C=C(C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C)c1ccccc1	ZINC000006495348	181345518	/nfs/dbraw/zinc/34/55/18/181345518.db2.gz	ZVKBBTVDGWBBOO-HNNXBMFYSA-N	1	1	319.408	3.659	1	30		DHEFMO
COc1cccc2c(N[NH+]=Cc3ccc(N(C)C)cc3)ccnc12	ZINC000040576208	183104653	/nfs/dbraw/zinc/10/46/53/183104653.db2.gz	KBKAEUJKEOYAHV-FYJGNVAPSA-N	1	1	320.396	3.755	1	30		DHEFMO
CCc1ccc(Oc2ncccc2/C(=N/O)n2cc[nH+]c2C)cc1	ZINC000072186439	191073356	/nfs/dbraw/zinc/07/33/56/191073356.db2.gz	BEGUCEKCTYHTGM-FXBPSFAMSA-N	1	1	322.368	3.625	1	30		DHEFMO
CC#CC1=CC[C@@H]([N@@H+](CCC)CCCCn2cc(C)nn2)CC1	ZINC000040943217	183149722	/nfs/dbraw/zinc/14/97/22/183149722.db2.gz	CDKQNHRWVCQEIG-LJQANCHMSA-N	1	1	314.477	3.581	1	30	in-vitro	DHEFMO
CCCCNC(=S)N(C)[NH+]=Cc1ccc(N(CC)CC)cc1	ZINC000003309483	181002899	/nfs/dbraw/zinc/00/28/99/181002899.db2.gz	VABVTHKLNOSQLM-XMHGGMMESA-N	1	1	320.506	3.884	1	30		DHEFMO
C#CC1([NH2+]Cc2coc(-c3ccc(OC)cc3)n2)CCCCC1	ZINC000072185062	191073476	/nfs/dbraw/zinc/07/34/76/191073476.db2.gz	KRKIHYFTHWCOJG-UHFFFAOYSA-N	1	1	310.397	3.776	1	30		DHEFMO
C#CC[NH+]1CCC2(CC1)c1ccccc1Oc1ccccc1C2=O	ZINC000060051802	184144198	/nfs/dbraw/zinc/14/41/98/184144198.db2.gz	ZAOQPPIIYXROEK-UHFFFAOYSA-N	1	1	317.388	3.642	1	30		DHEFMO
CCCCCCCC/C=C1\CC[C@@H](C[NH+]2CCOCC2)C1=O	ZINC000073258691	191297083	/nfs/dbraw/zinc/29/70/83/191297083.db2.gz	WPRHBYYXYWXYPW-GONKEYIRSA-N	1	1	307.478	3.975	1	30		DHEFMO
CC(C)N=C(Nc1[nH]cc[nH+]1)Nc1ccc(Cl)c(Cl)c1	ZINC000072118670	191039343	/nfs/dbraw/zinc/03/93/43/191039343.db2.gz	CRPOMCNZQYBXSK-UHFFFAOYSA-N	1	1	312.204	3.814	1	30		DHEFMO
CC(C)[NH+]=C(Nc1ncc[nH]1)Nc1ccc(Cl)c(Cl)c1	ZINC000072118670	191039345	/nfs/dbraw/zinc/03/93/45/191039345.db2.gz	CRPOMCNZQYBXSK-UHFFFAOYSA-N	1	1	312.204	3.814	1	30		DHEFMO