smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	ZINC000016384270	556604326	/nfs/dbraw/zinc/60/43/26/556604326.db2.gz	KXUJUHMLRYUVAR-UDWIEESQSA-N	-1	3	432.326	2.986	40	30		IFEBHM
COc1cc([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c2c1OCO2	ZINC000085409500	557345977	/nfs/dbraw/zinc/34/59/77/557345977.db2.gz	SFMMCUKAPIKZBY-OAHLLOKOSA-N	-1	3	434.408	2.855	40	30		IFEBHM
C=C(C)[C@H]1Cc2c(cc([O-])c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829208	557454256	/nfs/dbraw/zinc/45/42/56/557454256.db2.gz	JCJPVNDLAAXNEX-NTDBCUBYSA-N	-1	3	426.421	2.513	40	30	biogenic,in-vitro	IFEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000229771696	560036239	/nfs/dbraw/zinc/03/62/39/560036239.db2.gz	JCJPVNDLAAXNEX-FAHJTYSBSA-N	-1	3	426.421	2.513	40	30	biogenic,in-vitro	IFEBHM
COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(I)c1[O-]	ZINC000002773037	568789017	/nfs/dbraw/zinc/78/90/17/568789017.db2.gz	BCGGCCOBYXVQEA-DJKKODMXSA-N	-1	3	435.221	2.906	40	30		IFEBHM
C=CCOc1c(CN2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568247	568854752	/nfs/dbraw/zinc/85/47/52/568854752.db2.gz	SBFAQRNVKSJQEA-GOSISDBHSA-N	-1	3	440.544	2.560	40	30		IFEBHM
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-]N=C2c3ccccc3NC2=O)CC1	ZINC000059489829	557826081	/nfs/dbraw/zinc/82/60/81/557826081.db2.gz	IHFBYWZGFRBGQR-UHFFFAOYSA-N	-1	3	443.485	2.784	40	30		IFEBHM
C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1C(=O)Nc2ccccc21	ZINC000059489840	557826108	/nfs/dbraw/zinc/82/61/08/557826108.db2.gz	PRPOIHCQPSUPBM-UHFFFAOYSA-N	-1	3	441.469	2.726	40	30		IFEBHM
CCCCCCCCCCSC[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000059364643	520023863	/nfs/dbraw/zinc/02/38/63/520023863.db2.gz	DEXMFKROHRYHOD-FLVLSHQESA-N	-1	3	425.595	2.736	40	30		IFEBHM
CCCOc1ccc(/C=N/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c([O-])c1	ZINC000009509169	562972545	/nfs/dbraw/zinc/97/25/45/562972545.db2.gz	GFEZJVFCUQAHFG-PXLXIMEGSA-N	-1	3	434.514	2.961	40	30		IFEBHM
O=C(C=Cc1ccccc1)Cc1nc2nnc([N-]C(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O	ZINC000017143037	556669753	/nfs/dbraw/zinc/66/97/53/556669753.db2.gz	ZQYLIVXSAVZSMJ-WDZFZDKYSA-N	-1	3	449.858	2.935	40	30		IFEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829204	560226961	/nfs/dbraw/zinc/22/69/61/560226961.db2.gz	JCJPVNDLAAXNEX-FKHUDQKESA-N	-1	3	426.421	2.513	40	30	biogenic,in-vitro	IFEBHM
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1[O-]	ZINC000013382138	521990947	/nfs/dbraw/zinc/99/09/47/521990947.db2.gz	QHGCGRDLNQBZCY-CAOOACKPSA-N	-1	3	444.263	2.692	40	30		IFEBHM
CCCCCCCCCCSC[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000059364640	520023548	/nfs/dbraw/zinc/02/35/48/520023548.db2.gz	DEXMFKROHRYHOD-CPFIRTDXSA-N	-1	3	425.595	2.736	40	30		IFEBHM
C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1	ZINC000408550203	555861877	/nfs/dbraw/zinc/86/18/77/555861877.db2.gz	BJBHSDKYAHSBJI-UHFFFAOYSA-N	-1	3	425.304	2.931	40	30		IFEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000229771685	560036234	/nfs/dbraw/zinc/03/62/34/560036234.db2.gz	JCJPVNDLAAXNEX-HLNIAZEUSA-N	-1	3	426.421	2.513	40	30	biogenic,in-vitro	IFEBHM
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O	ZINC000059489819	557826104	/nfs/dbraw/zinc/82/61/04/557826104.db2.gz	AEFLWHIYJYPKMJ-UHFFFAOYSA-N	-1	3	431.474	2.784	40	30		IFEBHM
C=C(C)[C@@H]1Cc2c(cc([O-])c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829206	556616084	/nfs/dbraw/zinc/61/60/84/556616084.db2.gz	JCJPVNDLAAXNEX-LEDSTXDGSA-N	-1	3	426.421	2.513	40	30	biogenic,in-vitro	IFEBHM
CCCCCCCCCC[S@](=O)C[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000104190837	557321848	/nfs/dbraw/zinc/32/18/48/557321848.db2.gz	WEIMMLJFQRUMOU-OMYHXEGJSA-N	-1	3	441.594	2.576	40	30		IFEBHM
COc1cc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c2c1OCO2	ZINC000085409497	557346298	/nfs/dbraw/zinc/34/62/98/557346298.db2.gz	SFMMCUKAPIKZBY-HNNXBMFYSA-N	-1	3	434.408	2.855	40	30		IFEBHM
C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1	ZINC000224235448	557419431	/nfs/dbraw/zinc/41/94/31/557419431.db2.gz	IHURRJVCNYQKPS-UHFFFAOYSA-N	-1	3	440.572	2.862	40	30		IFEBHM
O=C1Nc2ccccc2C1=N[N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1	ZINC000059489822	557826094	/nfs/dbraw/zinc/82/60/94/557826094.db2.gz	RDBHTBFAYIVZBK-UHFFFAOYSA-N	-1	3	429.458	2.538	40	30		IFEBHM
CC(=O)C1=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000408731133	556187500	/nfs/dbraw/zinc/18/75/00/556187500.db2.gz	XUUIOZZGDKBLIP-IMEWXKHHSA-N	-1	3	433.533	2.596	40	30		IFEBHM
O=C1Nc2ccccc2C1=N[N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1	ZINC000059489823	557826072	/nfs/dbraw/zinc/82/60/72/557826072.db2.gz	NJFYDCGOVSHETG-UHFFFAOYSA-N	-1	3	443.485	2.928	40	30		IFEBHM
CCCCCCCCCCSC[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000059364635	520024387	/nfs/dbraw/zinc/02/43/87/520024387.db2.gz	DEXMFKROHRYHOD-WFTPILKQSA-N	-1	3	425.595	2.736	40	30		IFEBHM
N#Cc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1	ZINC000409300859	569287469	/nfs/dbraw/zinc/28/74/69/569287469.db2.gz	AQFZOUPSWZUSNV-OYRHEFFESA-N	-1	3	440.411	2.883	40	30		IFEBHM
N#Cc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1	ZINC000409300859	569287470	/nfs/dbraw/zinc/28/74/70/569287470.db2.gz	AQFZOUPSWZUSNV-OYRHEFFESA-N	-1	3	440.411	2.883	40	30		IFEBHM
CCCCCCCCCC[S@@](=O)C[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000104190832	557321929	/nfs/dbraw/zinc/32/19/29/557321929.db2.gz	WEIMMLJFQRUMOU-JOHZQXCKSA-N	-1	3	441.594	2.576	40	30		IFEBHM
COc1c2c(cc([C@H]3c4ccc([O-])cc4Oc4nc(N)c(C#N)c(N)c43)c1OC)OCO2	ZINC000085409453	557345997	/nfs/dbraw/zinc/34/59/97/557345997.db2.gz	YRCYRHKVUCZTMQ-OAHLLOKOSA-N	-1	3	434.408	2.855	40	30		IFEBHM
C=CCOc1c(CN2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568249	568854427	/nfs/dbraw/zinc/85/44/27/568854427.db2.gz	SBFAQRNVKSJQEA-SFHVURJKSA-N	-1	3	440.544	2.560	40	30		IFEBHM
CCCCCCCCCCSC[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000059364637	520024307	/nfs/dbraw/zinc/02/43/07/520024307.db2.gz	DEXMFKROHRYHOD-FMQWLBJXSA-N	-1	3	425.595	2.736	40	30		IFEBHM
Cc1cccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)c1	ZINC000020477880	524529577	/nfs/dbraw/zinc/52/95/77/524529577.db2.gz	COEZGQQANPLCHH-UHFFFAOYSA-N	-1	3	433.501	2.817	40	30		IFEBHM
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000408721511	556147234	/nfs/dbraw/zinc/14/72/34/556147234.db2.gz	RWTPPOYYWKHARK-UKWGHVSLSA-N	-1	3	439.823	2.612	40	30		IFEBHM
CC(=O)C1=C(C)N=c2sc(=Cc3cccc([O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000408731135	556187562	/nfs/dbraw/zinc/18/75/62/556187562.db2.gz	XUUIOZZGDKBLIP-WVWKGNOCSA-N	-1	3	433.533	2.596	40	30		IFEBHM
CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)C1=O	ZINC000100260664	557111949	/nfs/dbraw/zinc/11/19/49/557111949.db2.gz	ZSKKHPXDJHRDOC-QOCHGBHMSA-N	-1	3	443.485	2.562	40	30		IFEBHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3F)nc(N3CCOCC3)n2)cc1	ZINC000014920798	527369312	/nfs/dbraw/zinc/36/93/12/527369312.db2.gz	OWFQDTNZRBLXOX-LPYMAVHISA-N	-1	3	438.423	2.945	40	30		IFEBHM
[O-]c1cc(O)c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	ZINC000408733928	556195588	/nfs/dbraw/zinc/19/55/88/556195588.db2.gz	RXGLKMFOQQURKE-JAIQZWGSSA-N	-1	3	448.325	2.692	40	30		IFEBHM
[O-]c1cc(O)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1Br	ZINC000408733928	556195592	/nfs/dbraw/zinc/19/55/92/556195592.db2.gz	RXGLKMFOQQURKE-JAIQZWGSSA-N	-1	3	448.325	2.692	40	30		IFEBHM
COc1c2c(cc([C@@H]3c4ccc([O-])cc4Oc4nc(N)c(C#N)c(N)c43)c1OC)OCO2	ZINC000085409449	557346357	/nfs/dbraw/zinc/34/63/57/557346357.db2.gz	YRCYRHKVUCZTMQ-HNNXBMFYSA-N	-1	3	434.408	2.855	40	30		IFEBHM
C=C(C)[C@H]1Cc2c(cc([O-])c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829210	557454212	/nfs/dbraw/zinc/45/42/12/557454212.db2.gz	JCJPVNDLAAXNEX-WNHYQHMGSA-N	-1	3	426.421	2.513	40	30	biogenic,in-vitro	IFEBHM
C=C(C)Cn1nc(C)c(CN2CCC(c3cc(=O)[n-]c(N4CCOCC4)n3)CC2)c1C	ZINC000019577985	568854817	/nfs/dbraw/zinc/85/48/17/568854817.db2.gz	LUNJBGJECNAPOL-UHFFFAOYSA-N	-1	3	426.565	2.788	40	30		IFEBHM
COc1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)cc1	ZINC000020477851	524378627	/nfs/dbraw/zinc/37/86/27/524378627.db2.gz	OXAMYWCPYNQJFV-UHFFFAOYSA-N	-1	3	449.500	2.517	40	30		IFEBHM
N#Cc1cc2cc3c(cc2nc1NCCC[N-]S(=O)(=O)c1ccccc1F)OCO3	ZINC000035311918	526581807	/nfs/dbraw/zinc/58/18/07/526581807.db2.gz	DDMISVCMTDNWHG-UHFFFAOYSA-N	-1	3	428.445	2.755	40	30		IFEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1	ZINC000408693472	556099303	/nfs/dbraw/zinc/09/93/03/556099303.db2.gz	VXWINXLGHHBIHT-UHFFFAOYSA-N	-1	3	432.498	2.533	40	30		IFEBHM
COc1c([O-])ccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N(C)C)n2)c1[N+](=O)[O-]	ZINC000408721075	556147982	/nfs/dbraw/zinc/14/79/82/556147982.db2.gz	KBPOTIOXWHQWQA-UFFVCSGVSA-N	-1	3	442.411	2.889	40	30		IFEBHM
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O	ZINC000100175496	557111623	/nfs/dbraw/zinc/11/16/23/557111623.db2.gz	AJUIZILUVVHONF-QOCHGBHMSA-N	-1	3	445.501	2.808	40	30		IFEBHM