smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(OC)c2c(O)c3c(c(O)c2c1O)C[C@](C)(O)OC3	ZINC000100836165	193804954	/nfs/dbraw/zinc/80/49/54/193804954.db2.gz	KAEISJZNDFFRCY-DBQHQPDYSA-N	0	0	322.313	1.150	1	10		DDCFRN
Nc1ccc(Cn2nnc3c2nc(N)nc3-c2ccco2)cc1	ZINC000040379794	183057705	/nfs/dbraw/zinc/05/77/05/183057705.db2.gz	PLFGEAYNLHZLDP-UHFFFAOYSA-N	0	0	307.317	1.694	1	10		DDCFRN
Nc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)cc1	ZINC000028565664	182527815	/nfs/dbraw/zinc/52/78/15/182527815.db2.gz	XNRKEFPYLYWMAX-UHFFFAOYSA-N	0	0	309.325	1.465	1	10		DDCFRN
CCOC(=O)CN1C(=O)S[C@H](Cc2ccc(N)cc2)C1=O	ZINC000103294044	185444988	/nfs/dbraw/zinc/44/49/88/185444988.db2.gz	AHQBBBRURNEUHJ-LLVKDONJSA-N	0	0	308.359	1.438	1	10		DDCFRN
COc1cc2c(c(O)c1OC)C(=O)c1c(O)c(O)ccc1C2=O	ZINC000014639505	560223481	/nfs/dbraw/zinc/22/34/81/560223481.db2.gz	HZFRBKFNOVTVIE-UHFFFAOYSA-N	0	0	316.265	1.596	1	10	biogenic,in-vitro	DDCFRN
COc1cc2c(O)c3c(c(O)c2c(OC)c1O)CO[C@@](C)(O)C3	ZINC000100821998	193804435	/nfs/dbraw/zinc/80/44/35/193804435.db2.gz	XYOGNWDKRCGHRZ-OMQMVUIESA-N	0	0	322.313	1.150	1	10		DDCFRN
Nc1ccc2c(c1)[n+]([O-])c1ccc(Br)cc1[n+]2[O-]	ZINC000100999332	193806314	/nfs/dbraw/zinc/80/63/14/193806314.db2.gz	VXVRSNZSQVDQDR-UHFFFAOYSA-N	0	0	306.119	1.605	1	10		DDCFRN
COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1	ZINC000003814904	181047127	/nfs/dbraw/zinc/04/71/27/181047127.db2.gz	BSHIEINVRLJMLH-UHFFFAOYSA-N	0	0	310.361	1.834	1	10		DDCFRN
CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2C)cc1	ZINC000028647498	182533099	/nfs/dbraw/zinc/53/30/99/182533099.db2.gz	PPVWZGZTAFDOTG-RRFJBIMHSA-N	0	0	317.389	1.434	1	10		DDCFRN
COC(=O)c1c(O)cc2c(c1OC)C(=O)c1ccccc1C2=O	ZINC000013481219	560217342	/nfs/dbraw/zinc/21/73/42/560217342.db2.gz	IPQHMSMORNOLGV-UHFFFAOYSA-N	0	0	312.277	1.963	1	10	biogenic,in-vitro	DDCFRN
N#[N+]C(C(=O)C([N+]#N)=C([O-])c1ccccc1)=C([O-])c1ccccc1	ZINC000005837028	181288124	/nfs/dbraw/zinc/28/81/24/181288124.db2.gz	WKBMGQASPDIQBM-UHFFFAOYSA-N	0	0	318.292	1.663	1	10		DDCFRN
CCOC(=O)[C@@H](NC(=O)c1[nH]cnc1N=NN(C)C)C(C)C	ZINC000018061634	182091443	/nfs/dbraw/zinc/09/14/43/182091443.db2.gz	PGNZFAVCFLDIFM-AVCRYHLVSA-N	0	0	310.358	1.288	1	10		DDCFRN
O=C1NC(=O)C(=CNCCc2ccc(O)c(O)c2)c2ccccc21	ZINC000040950256	183150562	/nfs/dbraw/zinc/15/05/62/183150562.db2.gz	YGRPGFBUNPPGAB-UVTDQMKNSA-N	0	0	324.336	1.541	1	10		DDCFRN
Oc1ccc2c(c1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2	ZINC000040829011	183138109	/nfs/dbraw/zinc/13/81/09/183138109.db2.gz	NQLVZUJHUSTZEF-BLLLJJGKSA-N	0	0	302.282	1.321	1	10		DDCFRN
CC(C)(C)C(=O)C[C@]1(O)CC(=O)[C@](O)(CC(=O)C(C)(C)C)O1	ZINC000102975960	193923820	/nfs/dbraw/zinc/92/38/20/193923820.db2.gz	QFTDIOIUIPIVFP-CVEARBPZSA-N	0	0	314.378	1.846	1	10		DDCFRN
O=C1C[C@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21	ZINC000004096949	560194281	/nfs/dbraw/zinc/19/42/81/560194281.db2.gz	USQXPEWRYWRRJD-GFCCVEGCSA-N	0	0	304.254	1.921	1	10	in-vitro	DDCFRN
CC(=O)c1c2c(n3cccc(N)c13)C(=O)c1ncccc1C2=O	ZINC000040863929	183144679	/nfs/dbraw/zinc/14/46/79/183144679.db2.gz	DSJHBOSYJSKICQ-UHFFFAOYSA-N	0	0	305.293	1.895	1	10		DDCFRN
COc1cc(OC)c2c(O)c3c(c(O)c2c1O)C[C@](C)(O)OC3	ZINC000049832191	183760112	/nfs/dbraw/zinc/76/01/12/183760112.db2.gz	KAEISJZNDFFRCY-WLOPVIGXSA-N	0	0	322.313	1.150	1	10		DDCFRN
CC(=O)c1c2c(n3cccc(N)c13)C(=O)c1cccnc1C2=O	ZINC000040863931	183144683	/nfs/dbraw/zinc/14/46/83/183144683.db2.gz	DQMCZJLJLNAFEC-UHFFFAOYSA-N	0	0	305.293	1.895	1	10		DDCFRN
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2C[C@H](O)CO	ZINC000072178520	191070443	/nfs/dbraw/zinc/07/04/43/191070443.db2.gz	BBHXBKGHEJSVFN-NSHDSACASA-N	0	0	321.332	1.566	1	10		DDCFRN
CC(=O)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1	ZINC000103579784	560051799	/nfs/dbraw/zinc/05/17/99/560051799.db2.gz	CQRBNOMWROMXOA-UHFFFAOYSA-N	0	0	320.253	1.963	1	10	biogenic,in-vitro	DDCFRN
Cn1c2c(c3ccc(C(N)=O)cc3c1=O)C(=O)c1ccccc1-2	ZINC000095584961	185381498	/nfs/dbraw/zinc/38/14/98/185381498.db2.gz	HKUWIXZXXYJRCI-UHFFFAOYSA-N	0	0	304.305	1.849	1	10		DDCFRN
Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1	ZINC000071280690	190951978	/nfs/dbraw/zinc/95/19/78/190951978.db2.gz	YVNZHRRWKGKCOA-UHFFFAOYSA-N	0	0	308.798	1.781	1	10		DDCFRN
COc1c(O)cc2c(c1O)C(=O)c1ccc(C)c(O)c1C2=O	ZINC000014760771	560225607	/nfs/dbraw/zinc/22/56/07/560225607.db2.gz	IUQAZAAMCAPINP-UHFFFAOYSA-N	0	0	300.266	1.896	1	10	in-vitro	DDCFRN
Cc1cc(O)c2c(c1O)C(=O)c1c(O)cc(C)c(O)c1C2=O	ZINC000004175549	181082006	/nfs/dbraw/zinc/08/20/06/181082006.db2.gz	PUYQMSIYQIPSIN-UHFFFAOYSA-N	0	0	300.266	1.901	3	10	in-vitro	DDCFRN
COc1cc(OC)c2c(O)c3c(c(O)c2c1O)C[C@](C)(O)OC3	ZINC000100836162	193804864	/nfs/dbraw/zinc/80/48/64/193804864.db2.gz	KAEISJZNDFFRCY-BVEWNFNHSA-N	0	0	322.313	1.150	1	10		DDCFRN
Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3CO[C@@H]1[C@@H]2O	ZINC000086039255	560066028	/nfs/dbraw/zinc/06/60/28/560066028.db2.gz	OPWUVOPHCMWWGJ-BZUAXINKSA-N	0	0	302.282	1.869	1	10	biogenic,in-vitro	DDCFRN
COc1c(O)cc2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O	ZINC000014639492	290896513	/nfs/dbraw/zinc/89/65/13/290896513.db2.gz	ZAFTVWGDFRXJAF-UHFFFAOYSA-N	0	0	302.238	1.293	1	10	biogenic,in-vitro	DDCFRN
O=C(O[C@H]1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1	ZINC000013438114	181850155	/nfs/dbraw/zinc/85/01/55/181850155.db2.gz	KYCOPOHRIRSVPY-SNVBAGLBSA-N	0	0	318.281	1.670	1	10		DDCFRN
Oc1ccc2c(c1)O[C@@H]1c3ccc(O)c(O)c3CO[C@@H]1[C@@H]2O	ZINC000059200522	560083118	/nfs/dbraw/zinc/08/31/18/560083118.db2.gz	AQPFFYOIRKEBDI-BZUAXINKSA-N	0	0	302.282	1.869	1	10	biogenic,in-vitro	DDCFRN
O=C1c2c(O)cc(O)cc2OC[C@@H]1Cc1ccc(O)c(O)c1	ZINC000013481884	560217363	/nfs/dbraw/zinc/21/73/63/560217363.db2.gz	GVVKSKFIFOYDOK-VIFPVBQESA-N	0	0	302.282	1.943	1	10	biogenic,in-vitro	DDCFRN
COC(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@H](CO)O1	ZINC000061921574	184195596	/nfs/dbraw/zinc/19/55/96/184195596.db2.gz	LRUFLDYNMXBWAO-ZAUVIXRXSA-N	0	0	321.373	1.310	3	10		DDCFRN
CCOC(=O)Cn1ncc2c1ncnc2Nc1ccc(N)cc1	ZINC000096914180	185391138	/nfs/dbraw/zinc/39/11/38/185391138.db2.gz	GTNYKVQDWOZGTQ-UHFFFAOYSA-N	0	0	312.333	1.715	1	10		DDCFRN
O=C(CO)Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000072180252	191071579	/nfs/dbraw/zinc/07/15/79/191071579.db2.gz	UCEYEABTXNVSHN-UHFFFAOYSA-N	0	0	319.316	1.774	1	10		DDCFRN
O=C1c2c(O)c(O)c(O)cc2OC[C@@H]1Cc1ccc(O)cc1	ZINC000014811038	560226354	/nfs/dbraw/zinc/22/63/54/560226354.db2.gz	APKVASRNWQNFEN-VIFPVBQESA-N	0	0	302.282	1.943	1	10	biogenic,in-vitro	DDCFRN
NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4ccsc4c32)S1	ZINC000040895863	183147077	/nfs/dbraw/zinc/14/70/77/183147077.db2.gz	UHZLHZGZJMFMJM-UITAMQMPSA-N	0	0	318.383	1.662	1	10		DDCFRN
O=C1C[C@H]2C(=O)Oc3c(O)c(O)cc4c3[C@H]2C(OC4=O)C1=O	ZINC000101318232	560052343	/nfs/dbraw/zinc/05/23/43/560052343.db2.gz	LSOAQVKTUMQNCQ-NFNCENRGSA-N	0	0	304.210	1.112	1	10	biogenic,in-vitro	DDCFRN
CCOC(=O)[C@H](NC(=O)c1[nH]cnc1N=NN(C)C)C(C)C	ZINC000017217856	182080163	/nfs/dbraw/zinc/08/01/63/182080163.db2.gz	PGNZFAVCFLDIFM-KWMNCDDFSA-N	0	0	310.358	1.288	1	10		DDCFRN
CCOC(=O)c1c2ccccn2c2c1C(=O)c1cnncc1C2=O	ZINC000064574009	184300755	/nfs/dbraw/zinc/30/07/55/184300755.db2.gz	AYOXVLBHWGJMBM-UHFFFAOYSA-N	0	0	321.292	1.681	1	10		DDCFRN
COc1ccc2c(c1O)C(=O)c1cc(O)c(C)c(O)c1C2=O	ZINC000006069008	290897655	/nfs/dbraw/zinc/89/76/55/290897655.db2.gz	MLKLZFRZXUMLOU-UHFFFAOYSA-N	0	0	300.266	1.896	1	10	biogenic,in-vitro	DDCFRN
[O-][n+]1c2cc(F)c(N3CCCC3)cc2[n+]([O-])c2c1CCCC2	ZINC000003629186	280459793	/nfs/dbraw/zinc/45/97/93/280459793.db2.gz	IWGBPRQEMFHACJ-UHFFFAOYSA-N	0	0	303.337	1.725	1	10		DDCFRN
O=C1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1	ZINC000040916100	183148083	/nfs/dbraw/zinc/14/80/83/183148083.db2.gz	JUJOJJFIOBKCID-MRXNPFEDSA-N	0	0	318.281	1.058	1	10		DDCFRN
CC(=O)c1c2c(n3cccc(F)c13)C(=O)c1cnncc1C2=O	ZINC000064553897	184299679	/nfs/dbraw/zinc/29/96/79/184299679.db2.gz	MQNLTMITBFPXIZ-UHFFFAOYSA-N	0	0	309.256	1.846	1	10		DDCFRN
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2C[C@@H](O)CO	ZINC000072179341	191070820	/nfs/dbraw/zinc/07/08/20/191070820.db2.gz	BBHXBKGHEJSVFN-LLVKDONJSA-N	0	0	321.332	1.566	1	10		DDCFRN
CC(C)(C)C(=O)C[C@@]1(O)O[C@@](O)(CC(=O)C(C)(C)C)CC1=O	ZINC000102975968	193923053	/nfs/dbraw/zinc/92/30/53/193923053.db2.gz	QFTDIOIUIPIVFP-JKSUJKDBSA-N	0	0	314.378	1.846	1	10		DDCFRN
Oc1ccc2c(c1)O[C@@H]1c3ccc(O)c(O)c3CO[C@H]1[C@@H]2O	ZINC000059727838	290899379	/nfs/dbraw/zinc/89/93/79/290899379.db2.gz	AQPFFYOIRKEBDI-OAGGEKHMSA-N	0	0	302.282	1.869	1	10	biogenic,in-vitro	DDCFRN
CCOC(=O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1	ZINC000040503852	183084770	/nfs/dbraw/zinc/08/47/70/183084770.db2.gz	CELDFZDWARLCAF-UHFFFAOYSA-N	0	0	308.315	1.723	1	10		DDCFRN
OC[C@H](O)[C@@H](/C=C\c1ccc(O)cc1)c1ccc(O)c(O)c1	ZINC000095918625	290899044	/nfs/dbraw/zinc/89/90/44/290899044.db2.gz	UWWISKPOVFKUES-ZHGZYQOOSA-N	0	0	302.326	1.954	1	10	biogenic,in-vitro	DDCFRN
O=C1NC(=O)/C(=C\NCc2ccc(O)c(O)c2)c2ccccc21	ZINC000040845458	183140699	/nfs/dbraw/zinc/14/06/99/183140699.db2.gz	IZEARPXQOBMDEK-LCYFTJDESA-N	0	0	310.309	1.499	1	10		DDCFRN
COC(=O)c1c2ccccn2c2c1C(=O)c1cnncc1C2=O	ZINC000064564839	184299961	/nfs/dbraw/zinc/29/99/61/184299961.db2.gz	GWZAJDNPUUQMTI-UHFFFAOYSA-N	0	0	307.265	1.291	1	10		DDCFRN
COc1c(O)cc2c(c1O)C(=O)c1c(O)c(O)c(C)cc1C2=O	ZINC000014647417	290896516	/nfs/dbraw/zinc/89/65/16/290896516.db2.gz	USUNDOUFMULNJJ-UHFFFAOYSA-N	0	0	316.265	1.601	1	10	biogenic,in-vitro	DDCFRN
CCN(CC)c1ccc([C@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2C)cc1	ZINC000028647501	182533401	/nfs/dbraw/zinc/53/34/01/182533401.db2.gz	PPVWZGZTAFDOTG-SOUVJXGZSA-N	0	0	317.389	1.434	1	10		DDCFRN
COc1cccc2c1C(=O)c1c(O)c(OC)c(O)cc1C2=O	ZINC000069482118	290897652	/nfs/dbraw/zinc/89/76/52/290897652.db2.gz	NTYGRJUBGVMVPL-UHFFFAOYSA-N	0	0	300.266	1.890	1	10	biogenic,in-vitro	DDCFRN
OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1ccc(O)c(O)c1	ZINC000036470466	290899037	/nfs/dbraw/zinc/89/90/37/290899037.db2.gz	SSJFHTSLUHPBHD-GJZGRUSLSA-N	0	0	318.369	1.806	1	10	endogenous,in-man	DDCFRN
COC(=O)Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000005885725	181292943	/nfs/dbraw/zinc/29/29/43/181292943.db2.gz	GANZBZTUAZSPKG-UHFFFAOYSA-N	0	0	312.277	1.589	1	10		DDCFRN
CC[NH+]1CCN(CCC(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)CC1	ZINC000013585735	181865730	/nfs/dbraw/zinc/86/57/30/181865730.db2.gz	SMVGWOMVQKWINY-UHFFFAOYSA-N	0	0	323.349	1.216	1	10		DDCFRN
CNC(=O)c1cc(F)ccc1CNC(=O)c1cccc(O)c1O	ZINC000072142442	191048749	/nfs/dbraw/zinc/04/87/49/191048749.db2.gz	SUUDWLMUXGPHRL-UHFFFAOYSA-N	0	0	318.304	1.527	1	10		DDCFRN
CC1(C)OC(=O)C(C=Nc2ccc3c(c2)OCCO3)C(=O)O1	ZINC000049031254	183703242	/nfs/dbraw/zinc/70/32/42/183703242.db2.gz	IHIIXEBHVIZBQQ-UHFFFAOYSA-N	0	0	305.286	1.590	1	10		DDCFRN
CC(C)(C)C(=O)C[C@]1(O)CC(=O)[C@@](O)(CC(=O)C(C)(C)C)O1	ZINC000102975965	193923782	/nfs/dbraw/zinc/92/37/82/193923782.db2.gz	QFTDIOIUIPIVFP-HZPDHXFCSA-N	0	0	314.378	1.846	1	10		DDCFRN