smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccccc2Cl)C1	ZINC000036380652	205013843	/nfs/dbraw/zinc/01/38/43/205013843.db2.gz	NVVGNBANFLMJLO-UHFFFAOYSA-N	-1	1	364.902	3.397	1	0		FGAFMM
CC(C)[C@]1(C)Cc2cc(OCc3nn[n-]n3)c(Cl)c(Cl)c2C1=O	ZINC000039220333	205045111	/nfs/dbraw/zinc/04/51/11/205045111.db2.gz	IIONFMPBFALGSE-HNNXBMFYSA-N	-1	1	355.225	3.487	1	0		FGAFMM
CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc([O-])cc3)nn2)cc1	ZINC000061931023	205289963	/nfs/dbraw/zinc/28/99/63/205289963.db2.gz	GEUQUSZFVWZXJI-UHFFFAOYSA-N	-1	1	365.389	3.038	3	0		FGAFMM
COc1cc2c(cc1OC)[C@@H]1C(=O)c3c([O-])cc4occc4c3O[C@H]1CO2	ZINC000014585544	291072015	/nfs/dbraw/zinc/07/20/15/291072015.db2.gz	WEMVDFMZCALBHH-IRXDYDNUSA-N	-1	1	368.341	3.276	1	0	biogenic,in-vitro	FGAFMM
Cc1ccc(C(O)=C[C@@H](C(=O)c2ccc(C)cc2)c2c(N)o[n-]c2=N)cc1	ZINC000137934924	206134598	/nfs/dbraw/zinc/13/45/98/206134598.db2.gz	RYOIDDVLPVVOTD-AEFFLSMTSA-N	-1	1	363.417	3.271	1	0		FGAFMM
COc1ccc(-c2cc(=O)c3c([O-])cc(OC)c(OC)c3o2)cc1OC	ZINC000014645296	560101301	/nfs/dbraw/zinc/10/13/01/560101301.db2.gz	HIUKQMVQSJHRNC-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0	endogenous,in-man	FGAFMM
CC(C)c1[n-][nH]c(=O)c1Cc1ccc(CCCC(=O)NC(C)(C)CO)cc1	ZINC000095583724	205790390	/nfs/dbraw/zinc/79/03/90/205790390.db2.gz	PTQRGNUSHBFXLC-UHFFFAOYSA-N	-1	1	373.497	3.039	1	0		FGAFMM
C[C@@H]1c2cc([N-]S(=O)(=O)c3ccc(F)cc3)cc3c2N(CCC3)C1=O	ZINC000005153767	204194341	/nfs/dbraw/zinc/19/43/41/204194341.db2.gz	DCNZPEZRBYZCRB-LLVKDONJSA-N	-1	1	360.410	3.023	3	0		FGAFMM
CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccc(C)cc2C)C1	ZINC000036380830	205012783	/nfs/dbraw/zinc/01/27/83/205012783.db2.gz	UCKKVIIOJPALGX-UHFFFAOYSA-N	-1	1	358.511	3.360	1	0		FGAFMM
O=C1[N-]C(=O)[C@@H](Cc2cccc(-c3cc(=O)c4ccccc4o3)c2)S1	ZINC000038422568	205039994	/nfs/dbraw/zinc/03/99/94/205039994.db2.gz	YYRQRFSCRNYWME-QGZVFWFLSA-N	-1	1	351.383	3.354	1	0		FGAFMM
COc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1[N-]S(C)(=O)=O	ZINC000040873438	205083091	/nfs/dbraw/zinc/08/30/91/205083091.db2.gz	RCANHPBTUVMERN-UHFFFAOYSA-N	-1	1	370.434	3.267	1	0		FGAFMM
Cc1ccc(C(O)=C[C@@H](C(=O)c2ccc(C)cc2)c2c(N)o[n-]c2=N)cc1	ZINC000045320101	205120699	/nfs/dbraw/zinc/12/06/99/205120699.db2.gz	RYOIDDVLPVVOTD-SJLPKXTDSA-N	-1	1	363.417	3.271	1	0		FGAFMM
CCNC(=S)Nc1ccc([N-]S(C)(=O)=O)c(Oc2ccccc2)c1	ZINC000043061953	205100353	/nfs/dbraw/zinc/10/03/53/205100353.db2.gz	VOXQXJLQLJLJRQ-UHFFFAOYSA-N	-1	1	365.480	3.157	1	0		FGAFMM
C[C@H](NC(=O)c1ccc(Cl)cc1[O-])C(=O)Nc1ccc(Cl)cc1	ZINC000096932395	209162874	/nfs/dbraw/zinc/16/28/74/209162874.db2.gz	XXPJDEWLGIAQQO-VIFPVBQESA-N	-1	1	353.205	3.456	1	0		FGAFMM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1F	ZINC000007003345	207182520	/nfs/dbraw/zinc/18/25/20/207182520.db2.gz	RYFAXFYFCLHXIB-UHFFFAOYSA-N	-1	1	366.439	3.369	3	0		FGAFMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3c(Br)n[nH]c3c2)cc1	ZINC000095559975	209080234	/nfs/dbraw/zinc/08/02/34/209080234.db2.gz	GWLJQDPAILMSJL-UHFFFAOYSA-N	-1	1	366.240	3.435	1	0		FGAFMM
O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c([O-])cc(Cl)cc21	ZINC000006718557	207155425	/nfs/dbraw/zinc/15/54/25/207155425.db2.gz	YNIFITPRIRUSIA-UHFFFAOYSA-N	-1	1	358.206	3.281	1	0		FGAFMM
CC(C)[C@@]1(C)Cc2cc(OCc3nn[n-]n3)c(Cl)c(Cl)c2C1=O	ZINC000039220334	208207375	/nfs/dbraw/zinc/20/73/75/208207375.db2.gz	IIONFMPBFALGSE-OAHLLOKOSA-N	-1	1	355.225	3.487	1	0		FGAFMM
CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2cc(C)cc(C)c2)C1	ZINC000036380852	208159141	/nfs/dbraw/zinc/15/91/41/208159141.db2.gz	HOXIKLOUTXWSGT-UHFFFAOYSA-N	-1	1	358.511	3.360	1	0		FGAFMM
CCc1c(=O)[n-]c(=S)n(COCCO)c1Sc1cc(C)cc(C)c1	ZINC000013775991	207486193	/nfs/dbraw/zinc/48/61/93/207486193.db2.gz	VANBLRXIQQOIJQ-UHFFFAOYSA-N	-1	1	366.508	3.203	1	0		FGAFMM
COc1c2c(c([O-])c3ncc(Cc4ccc(F)cc4)cc31)C(=O)N(C)C2	ZINC000040864105	208273160	/nfs/dbraw/zinc/27/31/60/208273160.db2.gz	GFDIOSFYUDYNIA-UHFFFAOYSA-N	-1	1	352.365	3.265	1	0		FGAFMM
CC1(C)C=Cc2c(O)ccc([C@@H]3COc4cc([O-])cc(O)c4C3=O)c2O1	ZINC000005849230	291067429	/nfs/dbraw/zinc/06/74/29/291067429.db2.gz	CFCUNFSHJIQKLS-ZDUSSCGKSA-N	-1	1	354.358	3.347	1	0	biogenic,in-vitro	FGAFMM
O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](C(F)F)C2	ZINC000013686955	211048848	/nfs/dbraw/zinc/04/88/48/211048848.db2.gz	FYRVUPFMMDBYMU-OAHLLOKOSA-N	-1	1	372.824	3.420	1	0		FGAFMM
COc1cccc(-c2cc(=O)c3c([O-])cc(OC)c(OC)c3o2)c1OC	ZINC000014644284	291072889	/nfs/dbraw/zinc/07/28/89/291072889.db2.gz	BOWQAZJBVPUOQA-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0	biogenic,in-vitro	FGAFMM
Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@@H](c1ccccc1)SC(=N)N2	ZINC000017222172	211183126	/nfs/dbraw/zinc/18/31/26/211183126.db2.gz	BVSPERARIJIAHO-MRXNPFEDSA-N	-1	1	364.430	3.368	1	0		FGAFMM
COc1ccc(-c2oc3c(OC)c(OC)cc(=O)c-3c([O-])c2OC)cc1	ZINC000006411536	210179594	/nfs/dbraw/zinc/17/95/94/210179594.db2.gz	SQOMVBRIXCJFKW-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0		FGAFMM
COc1ccc(-c2oc3c(OC)c(OC)cc([O-])c3c(=O)c2OC)cc1	ZINC000006411536	210179597	/nfs/dbraw/zinc/17/95/97/210179597.db2.gz	SQOMVBRIXCJFKW-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0		FGAFMM
CC(C)=CCc1c(O)ccc([C@H]2COc3cc([O-])cc(O)c3C2=O)c1O	ZINC000014762859	560225800	/nfs/dbraw/zinc/22/58/00/560225800.db2.gz	BAEYWOSUJSUYFI-CQSZACIVSA-N	-1	1	356.374	3.377	1	0	in-vitro	FGAFMM
C/C=C(/C)C(=O)O[C@H]1Cc2c(cc3oc(C)cc([O-])c-3c2=O)OC1(C)C	ZINC000015267005	210181094	/nfs/dbraw/zinc/18/10/94/210181094.db2.gz	GLVOOJKVWKZSGR-DIEDAUMRSA-N	-1	1	358.390	3.399	1	0		FGAFMM
C/C=C(/C)C(=O)O[C@H]1Cc2c([O-])c3c(=O)cc(C)oc3cc2OC1(C)C	ZINC000015267005	210181097	/nfs/dbraw/zinc/18/10/97/210181097.db2.gz	GLVOOJKVWKZSGR-DIEDAUMRSA-N	-1	1	358.390	3.399	1	0		FGAFMM
Nc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1cccc2c1NCCC2	ZINC000013815908	211062331	/nfs/dbraw/zinc/06/23/31/211062331.db2.gz	LVMYSKCLJJEMTG-UHFFFAOYSA-N	-1	1	371.384	3.447	1	0		FGAFMM
Cc1cc(S(=O)(=O)Nc2nc3cccnc3[nH]2)c([S-])cc1Cl	ZINC000001655887	210363598	/nfs/dbraw/zinc/36/35/98/210363598.db2.gz	WLWSYRALDJIRQB-UHFFFAOYSA-N	-1	1	354.844	3.009	1	0		FGAFMM
CSc1ccc2[n-]c(C(F)(F)F)nc(=NN3C(=O)C=C(C)C3=O)c2c1	ZINC000013587560	220077556	/nfs/dbraw/zinc/07/75/56/220077556.db2.gz	MGVXOSOWKSCTSQ-UHFFFAOYSA-N	-1	1	368.340	3.013	1	0		FGAFMM
Cc1cc(Br)c(O)c(C(=O)Nc2ccc(NC(N)=[NH2+])cc2)c1	ZINC000013444470	220066813	/nfs/dbraw/zinc/06/68/13/220066813.db2.gz	LPZRNUYWFIHPTO-UHFFFAOYSA-N	-1	1	363.215	3.021	1	0		FGAFMM
COc1cc2oc(Oc3ccc(O)c(OC)c3)c(OC)c(=O)c2c([O-])c1C	ZINC000095486287	291071393	/nfs/dbraw/zinc/07/13/93/291071393.db2.gz	KSIBFYLBLJSVTC-UHFFFAOYSA-N	-1	1	374.345	3.331	1	0	biogenic,in-vitro	FGAFMM
COc1cc([O-])c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1	ZINC000014644743	220128801	/nfs/dbraw/zinc/12/88/01/220128801.db2.gz	FLCVGMVLNHYJAW-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0		FGAFMM
COc1cc(=O)c2c([O-])cc(-c3cc(OC)c(OC)c(OC)c3)oc-2c1	ZINC000014644743	220128803	/nfs/dbraw/zinc/12/88/03/220128803.db2.gz	FLCVGMVLNHYJAW-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0		FGAFMM
Cc1c([O-])ccc2cc(-n3cc(-c4ccc(N(C)C)cc4)nn3)c(=O)oc12	ZINC000053243076	221044413	/nfs/dbraw/zinc/04/44/13/221044413.db2.gz	QSBRXMYPIPYRGS-UHFFFAOYSA-N	-1	1	362.389	3.121	1	0		FGAFMM
Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2N(C)C)NC(=O)CC3)cc1C	ZINC000064693674	221151084	/nfs/dbraw/zinc/15/10/84/221151084.db2.gz	JTMUYMFTDPYETO-UHFFFAOYSA-N	-1	1	373.478	3.055	1	0		FGAFMM
O=C1[N-]C(=O)[C@@H](Cc2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1	ZINC000103281926	222332182	/nfs/dbraw/zinc/33/21/82/222332182.db2.gz	CYCHQPTWAIPQJD-QGZVFWFLSA-N	-1	1	351.383	3.354	1	0		FGAFMM
COc1c2c(c([O-])c3ncc(F)cc31)C(=O)N(Cc1ccc(F)cc1)C2	ZINC000034849728	581099897	/nfs/dbraw/zinc/09/98/97/581099897.db2.gz	YSKCSWYRGDIMLM-UHFFFAOYSA-N	-1	1	356.328	3.383	1	0		FGAFMM
O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc([O-])cc1	ZINC000000602996	219304516	/nfs/dbraw/zinc/30/45/16/219304516.db2.gz	NQDWSKCPAPDCEI-UHFFFAOYSA-N	-1	1	359.491	3.121	1	0		FGAFMM
C[C@H](Cc1ccc(OCC(=O)[O-])cc1)N1CCO[C@@H](c2ccccc2)C1	ZINC000169369559	222567526	/nfs/dbraw/zinc/56/75/26/222567526.db2.gz	IZMPUMMFBWYGIR-OXQOHEQNSA-N	-1	1	355.434	3.155	1	0		FGAFMM
Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)ccc1Cl	ZINC000064593862	205301973	/nfs/dbraw/zinc/30/19/73/205301973.db2.gz	GTFOCOKDGPLBEK-UHFFFAOYSA-N	-1	1	350.827	3.334	3	0		FGAFMM
Cc1c([O-])ccc2cc(-n3cc(-c4ccc(F)cc4F)nn3)c(=O)oc12	ZINC000053243074	205192182	/nfs/dbraw/zinc/19/21/82/205192182.db2.gz	IDGPQHXQMAXDML-UHFFFAOYSA-N	-1	1	355.300	3.333	1	0		FGAFMM
CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2cccc(Cl)c2)C1	ZINC000036380653	205013483	/nfs/dbraw/zinc/01/34/83/205013483.db2.gz	XHYPWFBQSCBDIX-UHFFFAOYSA-N	-1	1	364.902	3.397	1	0		FGAFMM
O=C1[N-]C(=O)C(=Cc2ccc(OC[C@@H]3COc4ccccc4O3)cc2)S1	ZINC000045364648	205121104	/nfs/dbraw/zinc/12/11/04/205121104.db2.gz	DFEJSZCZXHPODS-IREQLNLFSA-N	-1	1	369.398	3.229	1	0		FGAFMM
O=C1c2c(cc(OCc3nn[n-]n3)c(Cl)c2Cl)CC12CCCC2	ZINC000039220359	205044248	/nfs/dbraw/zinc/04/42/48/205044248.db2.gz	PTYJMQQUYVLAQY-UHFFFAOYSA-N	-1	1	353.209	3.385	1	0		FGAFMM
COc1ccc(-c2oc3cc(OC)c(OC)c(=O)c-3c([O-])c2O)cc1C	ZINC000070454440	291072193	/nfs/dbraw/zinc/07/21/93/291072193.db2.gz	ACMJXJPDWRQIPO-UHFFFAOYSA-N	-1	1	358.346	3.205	1	0	biogenic,in-vitro	FGAFMM
COc1ccc(-c2oc3cc(OC)c(OC)c([O-])c3c(=O)c2O)cc1C	ZINC000070454440	291072196	/nfs/dbraw/zinc/07/21/96/291072196.db2.gz	ACMJXJPDWRQIPO-UHFFFAOYSA-N	-1	1	358.346	3.205	1	0	biogenic,in-vitro	FGAFMM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)c1	ZINC000006730463	204263753	/nfs/dbraw/zinc/26/37/53/204263753.db2.gz	YIMIPGFQDNCZEY-UHFFFAOYSA-N	-1	1	370.474	3.485	1	0		FGAFMM
CNC(=S)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	ZINC000006949979	204283804	/nfs/dbraw/zinc/28/38/04/204283804.db2.gz	CCOLIAPUTGZUAZ-UHFFFAOYSA-N	-1	1	355.872	3.057	1	0		FGAFMM
O=C1[N-]C(=O)[C@H](Cc2cccc(-c3cc(=O)c4ccccc4o3)c2)S1	ZINC000038422569	205040426	/nfs/dbraw/zinc/04/04/26/205040426.db2.gz	YYRQRFSCRNYWME-KRWDZBQOSA-N	-1	1	351.383	3.354	1	0		FGAFMM
COc1nc(Br)c(C(=O)c2ccc(Cl)cc2)c([O-])c1OC	ZINC000049033793	205168011	/nfs/dbraw/zinc/16/80/11/205168011.db2.gz	MRDUIDQMCACDMP-UHFFFAOYSA-N	-1	1	372.602	3.451	1	0		FGAFMM
C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(C)cc([O-])c-3c2=O)OC1(C)C	ZINC000015267003	291064921	/nfs/dbraw/zinc/06/49/21/291064921.db2.gz	GLVOOJKVWKZSGR-CXSQMQJXSA-N	-1	1	358.390	3.399	1	0	biogenic,in-vitro	FGAFMM
C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(C)oc3cc2OC1(C)C	ZINC000015267003	291064922	/nfs/dbraw/zinc/06/49/22/291064922.db2.gz	GLVOOJKVWKZSGR-CXSQMQJXSA-N	-1	1	358.390	3.399	1	0	biogenic,in-vitro	FGAFMM
CCOC(=O)c1cc(C)sc1-n1nc2c3ccccc3[n-]cc-2c1=O	ZINC000137878140	209376850	/nfs/dbraw/zinc/37/68/50/209376850.db2.gz	BDSLGVVRGQWDLO-UHFFFAOYSA-N	-1	1	353.403	3.414	1	0		FGAFMM
CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccnc1)C(C(=O)OC)=C(C)N2	ZINC000101656883	209229852	/nfs/dbraw/zinc/22/98/52/209229852.db2.gz	YSXVYXGZUZSTKR-JASJWYONSA-N	-1	1	358.423	3.343	1	0		FGAFMM
CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccc(C)c(C)c2)C1	ZINC000036380826	208159186	/nfs/dbraw/zinc/15/91/86/208159186.db2.gz	ICWPNKSQMPNOCN-UHFFFAOYSA-N	-1	1	358.511	3.360	1	0		FGAFMM
Cc1[n-]n2c(nc(N3CCOCC3)cc2=O)c1Cc1cccc2ccccc21	ZINC000095583603	132215789	/nfs/dbraw/zinc/21/57/89/132215789.db2.gz	CNJZWEISIUGWDE-UHFFFAOYSA-N	-1	1	374.444	3.324	1	0		FGAFMM
CCOC(=O)C1=C(C)Nc2nc(SCC)[n-]c(=O)c2[C@H]1c1ccncc1	ZINC000006494086	207141992	/nfs/dbraw/zinc/14/19/92/207141992.db2.gz	CKBGMJWDAHMTEJ-VLURKWGBSA-N	-1	1	372.450	3.321	1	0		FGAFMM
CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2cccc(C)c2C)C1	ZINC000036380828	208159302	/nfs/dbraw/zinc/15/93/02/208159302.db2.gz	PVCIFCJXYHWMGM-UHFFFAOYSA-N	-1	1	358.511	3.360	1	0		FGAFMM
Nc1ncnc2c1c(-c1ccc(Br)c([O-])c1)nn2C1CCC1	ZINC000008581907	207236835	/nfs/dbraw/zinc/23/68/35/207236835.db2.gz	HRRMXIICSWVXIS-UHFFFAOYSA-N	-1	1	360.215	3.269	1	0		FGAFMM
[O-]c1cc(F)cc(-c2nc3c4cccnc4oc3c(N3CCOCC3)n2)c1	ZINC000103256477	132237273	/nfs/dbraw/zinc/23/72/73/132237273.db2.gz	CGASUNSYFCYWKB-UHFFFAOYSA-N	-1	1	366.352	3.119	1	0		FGAFMM
O=C(N[C@H](Cc1cccc(F)c1)c1nn[n-]n1)c1ccc2ccccc2c1	ZINC000096273553	209149268	/nfs/dbraw/zinc/14/92/68/209149268.db2.gz	BVKCXNRNOXUDSQ-GOSISDBHSA-N	-1	1	361.380	3.206	1	0		FGAFMM
COC(=O)c1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(F)ccc2O3)cc1	ZINC000006748545	207160341	/nfs/dbraw/zinc/16/03/41/207160341.db2.gz	LNUSFDHWHOCEEB-UHFFFAOYSA-N	-1	1	352.321	3.471	1	0		FGAFMM
O=C1NCc2c1cccc2-c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000014945178	207531317	/nfs/dbraw/zinc/53/13/17/207531317.db2.gz	ZRCRWIFHCHDKSW-UHFFFAOYSA-N	-1	1	364.426	3.398	1	0		FGAFMM
COc1ccc(OC)c(-c2cc(=O)c3c([O-])cc(OC)c(OC)c3o2)c1	ZINC000014644389	291072500	/nfs/dbraw/zinc/07/25/00/291072500.db2.gz	ASXMBDKZHRLCAJ-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0	biogenic,in-vitro	FGAFMM
COc1cc(OC)cc(C2=Nn3c(nnc3-c3ccccc3[O-])SC2)c1	ZINC000013828753	211061388	/nfs/dbraw/zinc/06/13/88/211061388.db2.gz	VGVRQVKENOKUJN-UHFFFAOYSA-N	-1	1	368.418	3.026	1	0		FGAFMM
Cc1c2c(OC3CCCCC3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1	ZINC000096911652	132226118	/nfs/dbraw/zinc/22/61/18/132226118.db2.gz	OABOPOOZMPYNPK-UHFFFAOYSA-N	-1	1	372.465	3.270	1	0		FGAFMM
CNc1cc2c(cc1S(=O)(=O)[N-]c1ccc(C)c(C)c1)CCC(=O)N2	ZINC000064581748	212040652	/nfs/dbraw/zinc/04/06/52/212040652.db2.gz	RDJVVXIZIXTZEL-UHFFFAOYSA-N	-1	1	359.451	3.031	1	0		FGAFMM
O=C(Cc1cc(=O)oc2cc([O-])ccc12)Nc1nc2ccc(F)cc2s1	ZINC000071331871	221343862	/nfs/dbraw/zinc/34/38/62/221343862.db2.gz	HIRWNQDRGAWMQZ-UHFFFAOYSA-N	-1	1	370.361	3.429	1	0		FGAFMM
CCCCCC[C@]1(C)Oc2cc3oc(CO)cc([O-])c-3c(=O)c2C[C@H]1O	ZINC000085593591	291068433	/nfs/dbraw/zinc/06/84/33/291068433.db2.gz	UELDUQRKWMQXCM-XLIONFOSSA-N	-1	1	362.422	3.016	1	0	biogenic,in-vitro	FGAFMM
CCCCCC[C@]1(C)Oc2cc3oc(CO)cc(=O)c3c([O-])c2C[C@H]1O	ZINC000085593591	291068435	/nfs/dbraw/zinc/06/84/35/291068435.db2.gz	UELDUQRKWMQXCM-XLIONFOSSA-N	-1	1	362.422	3.016	1	0	biogenic,in-vitro	FGAFMM
CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccncc1)C(C(=O)OC)=C(C)N2	ZINC000008578817	210791268	/nfs/dbraw/zinc/79/12/68/210791268.db2.gz	SUYFXQWRRZSUPU-JASJWYONSA-N	-1	1	358.423	3.343	1	0		FGAFMM
COc1ccc(-n2c([O-])c(Cc3ccccc3)c(=O)nc2SC)cc1	ZINC000100507149	222247080	/nfs/dbraw/zinc/24/70/80/222247080.db2.gz	UWJLBQHBUVBKMX-UHFFFAOYSA-N	-1	1	354.431	3.259	3	0		FGAFMM
O=C1[N-]C(=O)[C@H](Cc2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1	ZINC000103281928	222332416	/nfs/dbraw/zinc/33/24/16/222332416.db2.gz	CYCHQPTWAIPQJD-KRWDZBQOSA-N	-1	1	351.383	3.354	1	0		FGAFMM
COc1cc2oc3c(c(=O)c2c([O-])c1C)-c1cccc(O)c1O[C@@H]3OC	ZINC000013378585	210182396	/nfs/dbraw/zinc/18/23/96/210182396.db2.gz	KZXDJFLGVUVMJX-IBGZPJMESA-N	-1	1	356.330	3.226	1	0		FGAFMM
COc1cc2oc3c(c([O-])c-2c(=O)c1C)-c1cccc(O)c1O[C@@H]3OC	ZINC000013378585	210182399	/nfs/dbraw/zinc/18/23/99/210182399.db2.gz	KZXDJFLGVUVMJX-IBGZPJMESA-N	-1	1	356.330	3.226	1	0		FGAFMM
C[C@H](NC(=O)c1cc(Cl)ccc1[O-])C(=O)Nc1cccc(Cl)c1	ZINC000096932411	222143008	/nfs/dbraw/zinc/14/30/08/222143008.db2.gz	SMNAUBJLFQFPND-VIFPVBQESA-N	-1	1	353.205	3.456	1	0		FGAFMM
Cc1nn(-c2ccccc2Cl)c2c1c1c(c3cccn32)C(=O)[N-]C1=O	ZINC000103254139	222329791	/nfs/dbraw/zinc/32/97/91/222329791.db2.gz	NOGAMHMJRSGMSY-UHFFFAOYSA-N	-1	1	350.765	3.124	1	0		FGAFMM
C[C@@]1(CC2CCCCC2)Oc2cc3oc(CO)cc([O-])c-3c(=O)c2C[C@H]1O	ZINC000085593587	291072943	/nfs/dbraw/zinc/07/29/43/291072943.db2.gz	DNICCXQXGLXWKX-NQIIRXRSSA-N	-1	1	374.433	3.016	1	0	biogenic,in-vitro	FGAFMM
C[C@@]1(CC2CCCCC2)Oc2cc3oc(CO)cc(=O)c3c([O-])c2C[C@H]1O	ZINC000085593587	291072946	/nfs/dbraw/zinc/07/29/46/291072946.db2.gz	DNICCXQXGLXWKX-NQIIRXRSSA-N	-1	1	374.433	3.016	1	0	biogenic,in-vitro	FGAFMM
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCC[P@H](=O)[O-]	ZINC000013470217	220068214	/nfs/dbraw/zinc/06/82/14/220068214.db2.gz	AVGLHCULUVOTRL-LYDKCQJDSA-N	-1	1	374.458	3.035	1	0		FGAFMM
CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OC(C)=O	ZINC000013584561	220076738	/nfs/dbraw/zinc/07/67/38/220076738.db2.gz	ZECOOWYIOUNSNT-UHFFFAOYSA-N	-1	1	354.314	3.016	1	0	biogenic,in-vitro	FGAFMM
COC(=O)C1=C(C)Nc2[nH]c(=S)[n-]c(=O)c2[C@@H]1c1ccc(OC)cc1	ZINC000101653047	222279091	/nfs/dbraw/zinc/27/90/91/222279091.db2.gz	WAPUSEYRUGAAOS-PILJQMSFSA-N	-1	1	359.407	3.133	1	0		FGAFMM
O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2c(c1)CN[C@H](C(F)F)C2	ZINC000013686950	220085459	/nfs/dbraw/zinc/08/54/59/220085459.db2.gz	FYRVUPFMMDBYMU-HNNXBMFYSA-N	-1	1	372.824	3.420	1	0		FGAFMM
COc1ccc(C2=Nn3c(nnc3-c3ccccc3[O-])SC2)cc1OC	ZINC000013828751	220096850	/nfs/dbraw/zinc/09/68/50/220096850.db2.gz	NKYQJGLUDSJXMZ-UHFFFAOYSA-N	-1	1	368.418	3.026	1	0		FGAFMM
COc1cc(=O)c2c([O-])cc(-c3cc(OC)c(OC)cc3OC)oc-2c1	ZINC000014644367	220128219	/nfs/dbraw/zinc/12/82/19/220128219.db2.gz	JZIWGWPCBNNLJD-UHFFFAOYSA-N	-1	1	358.346	3.200	1	0	in-vitro	FGAFMM
Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[n-]c(=S)n2OCCO)c1	ZINC000098084080	222226879	/nfs/dbraw/zinc/22/68/79/222226879.db2.gz	SSVGVDZCKFOIGG-UHFFFAOYSA-N	-1	1	366.508	3.218	1	0		FGAFMM
C[C@@H]1[C@@H](C)CC[C@@H]1n1c(=O)cc([O-])n(CCc2cccc(Cl)c2)c1=O	ZINC000101678103	222280692	/nfs/dbraw/zinc/28/06/92/222280692.db2.gz	GOKWVLYEOGXUSX-ZENOOKHLSA-N	-1	1	362.857	3.498	1	0		FGAFMM
CC(C)=CCc1c(O)ccc([C@@H]2COc3cc([O-])cc(O)c3C2=O)c1O	ZINC000014762857	560225753	/nfs/dbraw/zinc/22/57/53/560225753.db2.gz	BAEYWOSUJSUYFI-AWEZNQCLSA-N	-1	1	356.374	3.377	1	0	in-vitro	FGAFMM