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]1CCCCN1c1nc2c(c(=O)[n-]1)CCN(Cc1ccccc1O)C2	ZINC000019496423	539658539	/nfs/dbraw/zinc/65/85/39/539658539.db2.gz	ITKMNHJKFJPIHE-CQSZACIVSA-N	-1	3	354.454	2.413	40	10		FECBHM
CC[C@H]1C[C@H](O)c2c(O)c3c(c(O)c2[C@@H]1O)C(=O)c1cccc([O-])c1C3=O	ZINC000004946117	204179611	/nfs/dbraw/zinc/17/96/11/204179611.db2.gz	VPAITWKEDLFJMU-SVTHCXHUSA-N	-1	3	370.357	2.076	40	10		FECBHM
CC[C@H]1C[C@@H](O)c2c(O)c3c(c(O)c2[C@@H]1O)C(=O)c1cccc([O-])c1C3=O	ZINC000004946119	204179265	/nfs/dbraw/zinc/17/92/65/204179265.db2.gz	VPAITWKEDLFJMU-HIETZZAVSA-N	-1	3	370.357	2.076	40	10		FECBHM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2O)C3)C1	ZINC000019496605	539658247	/nfs/dbraw/zinc/65/82/47/539658247.db2.gz	XAFRBQGPAXGPDU-AWEZNQCLSA-N	-1	3	354.454	2.270	40	10		FECBHM
CNc1c(Br)cc([O-])c2c1C(=O)c1c(O)ccc(N)c1C2=O	ZINC000004830599	204166993	/nfs/dbraw/zinc/16/69/93/204166993.db2.gz	JPXNKIOPCQCYHP-UHFFFAOYSA-N	-1	3	363.167	2.260	40	10		FECBHM
COc1ccc(O)c(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)c1	ZINC000019551627	539660011	/nfs/dbraw/zinc/66/00/11/539660011.db2.gz	PCNBGKNYFNVCJO-UHFFFAOYSA-N	-1	3	364.405	2.104	40	10		FECBHM
CN(C)c1ccc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)cc1	ZINC000019584979	539661758	/nfs/dbraw/zinc/66/17/58/539661758.db2.gz	JFWJGIHAMXYOLU-UHFFFAOYSA-N	-1	3	361.449	2.456	40	10		FECBHM
COc1ccc(CN2CCC[C@H]2c2nc(-c3cncnc3N)no2)c([O-])c1	ZINC000035426070	539982407	/nfs/dbraw/zinc/98/24/07/539982407.db2.gz	VUQKZAPFSGKMOA-AWEZNQCLSA-N	-1	3	368.397	2.160	40	10	biogenic,in-vitro	FECBHM
Cc1ccnc(N[C@H](c2ccccc2O)c2oc(CO)cc(=O)c2[O-])c1	ZINC000000945135	525701666	/nfs/dbraw/zinc/70/16/66/525701666.db2.gz	FHXJAOWZPUKPTO-QGZVFWFLSA-N	-1	3	354.362	2.448	40	10		FECBHM
O=C([N-]N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccncc1	ZINC000054360623	221052966	/nfs/dbraw/zinc/05/29/66/221052966.db2.gz	WUZQUZWADQBUNP-JYRVWZFOSA-N	-1	3	373.415	2.039	40	10		FECBHM
COc1cccc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)c1O	ZINC000019567208	220273550	/nfs/dbraw/zinc/27/35/50/220273550.db2.gz	BOZUFQXSRRGFRE-UHFFFAOYSA-N	-1	3	364.405	2.104	40	10		FECBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2O)C3)C[C@@H](C)O1	ZINC000019497607	539658410	/nfs/dbraw/zinc/65/84/10/539658410.db2.gz	VAFDDAVXLLOQIF-ZIAGYGMSSA-N	-1	3	370.453	2.060	40	10		FECBHM
Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1[O-]	ZINC000006477360	539428794	/nfs/dbraw/zinc/42/87/94/539428794.db2.gz	SLNASTJOBPXRTD-UHFFFAOYSA-N	-1	3	369.240	2.062	40	10		FECBHM
COC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(Br)ccc1[O-]	ZINC000004714019	219599187	/nfs/dbraw/zinc/59/91/87/219599187.db2.gz	CMIJSIDLACUZOL-LLVKDONJSA-N	-1	3	357.229	2.121	40	10		FECBHM
O=C([N-]N1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000005552856	539412778	/nfs/dbraw/zinc/41/27/78/539412778.db2.gz	HYGXBMSIZVBSIZ-WQLSENKSSA-N	-1	3	374.403	2.469	40	10		FECBHM
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(Br)ccc1[O-]	ZINC000006348212	539426425	/nfs/dbraw/zinc/42/64/25/539426425.db2.gz	WQUQCZMQOOHLDR-XFFZJAGNSA-N	-1	3	352.184	2.457	40	10		FECBHM
CS(=O)(=O)c1snnc1[C@H]1CCCN(Cc2ccccc2[O-])C1	ZINC000019573256	220276756	/nfs/dbraw/zinc/27/67/56/220276756.db2.gz	QIRCXVARUCWWIY-LBPRGKRZSA-N	-1	3	353.469	2.027	40	10		FECBHM
CCN1CCN(C(=O)C2CC[NH+](Cc3cc(Cl)ccc3[O-])CC2)CC1	ZINC000000819232	206133792	/nfs/dbraw/zinc/13/37/92/206133792.db2.gz	RCWKNRHNXQVDGK-UHFFFAOYSA-N	-1	3	365.905	2.422	40	10		FECBHM
CCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3[O-])CC2)CC1	ZINC000000819232	206133798	/nfs/dbraw/zinc/13/37/98/206133798.db2.gz	RCWKNRHNXQVDGK-UHFFFAOYSA-N	-1	3	365.905	2.422	40	10		FECBHM
COc1cccc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c1O	ZINC000019567213	539660994	/nfs/dbraw/zinc/66/09/94/539660994.db2.gz	BPDIDDZYCYWLHW-UHFFFAOYSA-N	-1	3	364.405	2.104	40	10		FECBHM
CCOC(=O)CCC(=O)Oc1cccc2c1C(=O)c1c([O-])cccc1C2=O	ZINC000005663330	204219654	/nfs/dbraw/zinc/21/96/54/204219654.db2.gz	AMTXZLNENMZIHP-UHFFFAOYSA-N	-1	3	368.341	2.416	40	10		FECBHM
COc1cccc(CN2CCc3c(=O)[n-]c(-c4ccncc4)nc3C2)c1O	ZINC000012142876	539545949	/nfs/dbraw/zinc/54/59/49/539545949.db2.gz	JDXFUBHANRYWOB-UHFFFAOYSA-N	-1	3	364.405	2.104	40	10		FECBHM
CS(=O)(=O)c1snnc1C1CCN(Cc2ccccc2[O-])CC1	ZINC000012121295	539544622	/nfs/dbraw/zinc/54/46/22/539544622.db2.gz	OEYNSIPAHDSOAV-UHFFFAOYSA-N	-1	3	353.469	2.027	40	10		FECBHM
CCN1C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)NC1=S	ZINC000409005521	570711433	/nfs/dbraw/zinc/71/14/33/570711433.db2.gz	FMEOCGGMEIQCKS-UITAMQMPSA-N	-1	3	357.229	2.241	40	10		FECBHM
CC[C@@H]1C[C@@H](O)c2c(O)c3c(c(O)c2[C@@H]1O)C(=O)c1cccc([O-])c1C3=O	ZINC000004946118	204180195	/nfs/dbraw/zinc/18/01/95/204180195.db2.gz	VPAITWKEDLFJMU-YECRJFCBSA-N	-1	3	370.357	2.076	40	10		FECBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCC(C)C	ZINC000017076563	263372340	/nfs/dbraw/zinc/37/23/40/263372340.db2.gz	UUPXXYYLKKWRRY-ATVHPVEESA-N	-1	3	374.397	2.380	40	10		FECBHM
COC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(Br)ccc1[O-]	ZINC000004714018	539391356	/nfs/dbraw/zinc/39/13/56/539391356.db2.gz	CMIJSIDLACUZOL-NSHDSACASA-N	-1	3	357.229	2.121	40	10		FECBHM
CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2O)C3)CC1	ZINC000019496967	539658353	/nfs/dbraw/zinc/65/83/53/539658353.db2.gz	CNNISIXGUSBLEH-UHFFFAOYSA-N	-1	3	354.454	2.270	40	10		FECBHM
COc1ccc(N2CCN(C(=O)c3c[n-]c4ccccc4c3=O)CC2)cc1	ZINC000042016928	540045571	/nfs/dbraw/zinc/04/55/71/540045571.db2.gz	REAJUJIZVSFUSV-UHFFFAOYSA-N	-1	3	363.417	2.499	40	10		FECBHM
COc1ccc(CN2CCc3c(=O)[n-]c(N4CCCCC4)nc3C2)c(O)c1	ZINC000072347212	541801517	/nfs/dbraw/zinc/80/15/17/541801517.db2.gz	PKJNPYKGUXVQAA-UHFFFAOYSA-N	-1	3	370.453	2.445	40	10		FECBHM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)CCN(Cc1ccccc1O)C2	ZINC000019496424	539658183	/nfs/dbraw/zinc/65/81/83/539658183.db2.gz	ITKMNHJKFJPIHE-AWEZNQCLSA-N	-1	3	354.454	2.413	40	10		FECBHM
COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(Br)c1[O-]	ZINC000027369868	539806273	/nfs/dbraw/zinc/80/62/73/539806273.db2.gz	LOXAITKVQMCGRE-BJMVGYQFSA-N	-1	3	371.212	2.270	40	10		FECBHM
[O-]c1c([C@H](c2ccccn2)N2CCN(CCO)CC2)ccc2cccnc21	ZINC000022460687	539695224	/nfs/dbraw/zinc/69/52/24/539695224.db2.gz	PBSWDNIKKDFPMH-HXUWFJFHSA-N	-1	3	364.449	2.035	40	10		FECBHM
CS(=O)(=O)c1snnc1[C@@H]1CCCN(Cc2ccccc2[O-])C1	ZINC000019573253	539662287	/nfs/dbraw/zinc/66/22/87/539662287.db2.gz	QIRCXVARUCWWIY-GFCCVEGCSA-N	-1	3	353.469	2.027	40	10		FECBHM
CCN(CC)c1ccc(CN2CCc3nc(C)[n-]c(=O)c3C2)c(OC)c1	ZINC000012117855	207339208	/nfs/dbraw/zinc/33/92/08/207339208.db2.gz	XOLTUTHCYWAOAS-UHFFFAOYSA-N	-1	3	356.470	2.491	40	10		FECBHM
CN(C)c1ccc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)cc1	ZINC000019584981	539662181	/nfs/dbraw/zinc/66/21/81/539662181.db2.gz	NHYMEVJLQZDARQ-UHFFFAOYSA-N	-1	3	361.449	2.456	40	10		FECBHM
O=C(c1cc(CC2(NCc3ccccc3[O-])COC2)no1)N1CCCCC1	ZINC000067898514	541526393	/nfs/dbraw/zinc/52/63/93/541526393.db2.gz	FZGGYLXPAQSWBQ-UHFFFAOYSA-N	-1	3	371.437	2.108	40	10	biogenic,in-vitro	FECBHM
COc1ccc(O)c(CN2CCc3c(=O)[n-]c(-c4ccncc4)nc3C2)c1	ZINC000012142875	207341882	/nfs/dbraw/zinc/34/18/82/207341882.db2.gz	PVQRKYAIENTTFA-UHFFFAOYSA-N	-1	3	364.405	2.104	40	10		FECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1	ZINC000033731326	539975207	/nfs/dbraw/zinc/97/52/07/539975207.db2.gz	QIAWTPHKWQRKRN-YHYXMXQVSA-N	-1	3	370.184	2.464	40	10		FECBHM
CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc(O)cc1[O-])C2=O	ZINC000019326496	220249094	/nfs/dbraw/zinc/24/90/94/220249094.db2.gz	OZXHCCZILOOEOM-UHFFFAOYSA-N	-1	3	350.418	2.255	40	10		FECBHM
COc1ccc(CN2CCc3nc4ccccc4c(=O)n3CC2)c([O-])c1	ZINC000019551844	211231095	/nfs/dbraw/zinc/23/10/95/211231095.db2.gz	AZXQISPECCYNMO-UHFFFAOYSA-N	-1	3	351.406	2.169	40	10		FECBHM
CCCNC(C)=c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1=CC(=O)OC	ZINC000017074200	539639040	/nfs/dbraw/zinc/63/90/40/539639040.db2.gz	JGKRRJAUGTWREI-WJDWOHSUSA-N	-1	3	360.370	2.134	40	10		FECBHM
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)[N-]C1=NCCS1	ZINC000004745405	210078950	/nfs/dbraw/zinc/07/89/50/210078950.db2.gz	GIRBOJLTYNYXPQ-RMKNXTFCSA-N	-1	3	369.518	2.168	40	10		FECBHM
O=C([N-]N1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000005552852	539413330	/nfs/dbraw/zinc/41/33/30/539413330.db2.gz	IYTSRYFUTQTFTN-WQLSENKSSA-N	-1	3	374.403	2.469	40	10		FECBHM
Cc1ccnc(N[C@@H](c2ccccc2O)c2oc(CO)cc(=O)c2[O-])c1	ZINC000000945134	525697970	/nfs/dbraw/zinc/69/79/70/525697970.db2.gz	FHXJAOWZPUKPTO-KRWDZBQOSA-N	-1	3	354.362	2.448	40	10		FECBHM
CC[C@@H]1C[C@H](O)c2c(O)c3c(c(O)c2[C@@H]1O)C(=O)c1cccc([O-])c1C3=O	ZINC000004946116	539397201	/nfs/dbraw/zinc/39/72/01/539397201.db2.gz	VPAITWKEDLFJMU-GHTXELIDSA-N	-1	3	370.357	2.076	40	10		FECBHM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2O)C3)C1	ZINC000019496604	539658921	/nfs/dbraw/zinc/65/89/21/539658921.db2.gz	XAFRBQGPAXGPDU-CQSZACIVSA-N	-1	3	354.454	2.270	40	10		FECBHM
[O-]c1c([C@@H](c2ccccn2)N2CCN(CCO)CC2)ccc2cccnc21	ZINC000022460692	220386412	/nfs/dbraw/zinc/38/64/12/220386412.db2.gz	PBSWDNIKKDFPMH-FQEVSTJZSA-N	-1	3	364.449	2.035	40	10		FECBHM