smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[C@H](CO)C[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O	ZINC000085627680	291263028	/nfs/dbraw/zinc/26/30/28/291263028.db2.gz	IMARHDCXFVQFGB-JAXLGGSGSA-N	0	0	422.562	4.128	1	0	biogenic,in-vitro	HIAFRN
COc1ccc2c(c1O)-c1cc(ccc1O)CCC(=O)O[C@H]1C[C@H]3CCCCN3[C@@H]2C1	ZINC000033830747	291266788	/nfs/dbraw/zinc/26/67/88/291266788.db2.gz	USNBCAPIYYPNGO-FUHIMQAGSA-N	0	0	423.509	4.321	1	0	biogenic,in-vitro	HIAFRN
COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCCCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000004101680	132270973	/nfs/dbraw/zinc/27/09/73/132270973.db2.gz	QHTDMJVJHKYWSF-JTHBVZDNSA-N	0	0	410.489	4.331	3	0		HIAFRN
CC[C@@H](C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@@H](C(C)(C)O)O2	ZINC000014585973	571712447	/nfs/dbraw/zinc/71/24/47/571712447.db2.gz	AVIZABGQXBMRCJ-DYVFJYSZSA-N	0	0	422.477	4.469	1	0	endogenous,in-man	HIAFRN
COc1cc([C@@H]2Oc3cc4c(c(OC)c3[C@@H]2CO)-c2ccc(O)cc2CC4)ccc1O	ZINC000085645047	291265017	/nfs/dbraw/zinc/26/50/17/291265017.db2.gz	CNSFVRRYBBNAGQ-UUOWRZLLSA-N	0	0	420.461	4.090	1	0	biogenic,in-vitro	HIAFRN
COc1ccc(NC(=O)C2CCN(c3cc(C)nc(-c4ccccc4)n3)CC2)cc1	ZINC000001350683	132244484	/nfs/dbraw/zinc/24/44/84/132244484.db2.gz	VOXASORLEYEXOW-UHFFFAOYSA-N	0	0	402.498	4.316	3	0		HIAFRN
O=C1c2ccccc2N(Cc2cccc(Cl)c2)S(=O)(=O)N1Cc1ccccc1	ZINC000006579787	132311814	/nfs/dbraw/zinc/31/18/14/132311814.db2.gz	OUDNGKMCJMLYJV-UHFFFAOYSA-N	0	0	412.898	4.247	1	0		HIAFRN
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(OC)c(CC=C(C)C)c3O[C@@H]1CO2	ZINC000003978529	560192620	/nfs/dbraw/zinc/19/26/20/560192620.db2.gz	QADCCYSYLNTZHV-YADHBBJMSA-N	0	0	410.466	4.341	3	0	in-vitro	HIAFRN
COc1ccc(-c2cc(=O)c3c(O)c4c(c(OC)c3o2)OC(C)(C)C=C4)cc1OC	ZINC000013484734	560217368	/nfs/dbraw/zinc/21/73/68/560217368.db2.gz	DIOIPXZGSXBDJU-UHFFFAOYSA-N	0	0	410.422	4.376	1	0	biogenic,in-vitro	HIAFRN
Cc1cn(C[C@](O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)cc(C)c1=O	ZINC000034802057	581092519	/nfs/dbraw/zinc/09/25/19/581092519.db2.gz	IHRJBJXTYVYEES-OAQYLSRUSA-N	0	0	409.448	4.061	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2C(=O)c2ccccc2)cc1	ZINC000003938220	581099671	/nfs/dbraw/zinc/09/96/71/581099671.db2.gz	GKKBODHPYCNSJW-UHFFFAOYSA-N	0	0	405.397	4.402	1	0		HIAFRN
CC(C)=CCc1c2c(c(=O)c3c(O)c(-c4ccc(O)cc4)coc1-3)C[C@H](C(C)(C)O)O2	ZINC000003645832	291261557	/nfs/dbraw/zinc/26/15/57/291261557.db2.gz	LKFQSODZCVNSSG-LJQANCHMSA-N	0	0	422.477	4.454	1	0	biogenic,in-vitro	HIAFRN
CCn1c2ccccc2nc(Nc2ccc(C(=O)NCc3cccs3)cc2)c1=O	ZINC000028526123	581098192	/nfs/dbraw/zinc/09/81/92/581098192.db2.gz	AYNNUMJKAWQWRW-UHFFFAOYSA-N	0	0	404.495	4.152	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2cccnc2)cc1	ZINC000013581330	581099636	/nfs/dbraw/zinc/09/96/36/581099636.db2.gz	UARYGEVXUVTIKB-UHFFFAOYSA-N	0	0	403.459	4.439	1	0		HIAFRN
C/C=C(\C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H]1OC(C)(C)OC1(C)C	ZINC000070455311	291260445	/nfs/dbraw/zinc/26/04/45/291260445.db2.gz	YMVDDLDKESKNJK-SUFKLLJCSA-N	0	0	416.470	4.282	1	0	biogenic,in-vitro	HIAFRN
CC(C)=CCc1c([O-])c2c(c3c(=O)c(-c4ccc(O)cc4)coc13)O[C@@H](C(C)(C)O)C2	ZINC000014883688	291261298	/nfs/dbraw/zinc/26/12/98/291261298.db2.gz	OHZLHANZWCWEIU-LJQANCHMSA-N	0	0	422.477	4.454	1	0	biogenic,in-vitro	HIAFRN
FC(F)(F)c1cccc(NC2CCN(c3ccc(-c4ncns4)nn3)CC2)c1	ZINC000000602852	132229032	/nfs/dbraw/zinc/22/90/32/132229032.db2.gz	JRJUXDCXPWULRJ-UHFFFAOYSA-N	0	0	406.437	4.095	1	0		HIAFRN
Cc1c(C(=O)Nc2ccccc2Cl)sc2nc(C)nc(N3CCOCC3)c12	ZINC000002911521	132259439	/nfs/dbraw/zinc/25/94/39/132259439.db2.gz	RHFUHDYWQZVTPS-UHFFFAOYSA-N	0	0	402.907	4.050	3	0		HIAFRN
CC(C)Oc1cccc(N2C(Nc3ccccc3)=Nc3ccncc3S2(=O)=O)c1	ZINC000005835427	132308184	/nfs/dbraw/zinc/30/81/84/132308184.db2.gz	BMQQODUXTIJXJO-UHFFFAOYSA-N	0	0	408.483	4.177	1	0		HIAFRN
Cc1cccc(C(=O)Nc2ccc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)c1	ZINC000008602098	132331312	/nfs/dbraw/zinc/33/13/12/132331312.db2.gz	GGBULCWSVZOWBV-UHFFFAOYSA-N	0	0	421.541	4.400	1	0		HIAFRN
C[C@@H]1CCC[C@@H](c2cc(-c3ccc(N4CCOCC4)nc3)nc3ncnc(N)c23)[C@@H]1C	ZINC000027984784	132492301	/nfs/dbraw/zinc/49/23/01/132492301.db2.gz	LRVYIKQEJRCWSM-JFIYKMOQSA-N	0	0	418.545	4.045	1	0		HIAFRN
CC(=O)O[C@@H]1C[C@]2(C)C=CC[C@@]3(CCCC(C)(C)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1	ZINC000085542543	291261117	/nfs/dbraw/zinc/26/11/17/291261117.db2.gz	APVQQWUDOVEKPZ-VLRNEXPMSA-N	0	0	402.531	4.095	1	0	biogenic,in-vitro	HIAFRN
Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(Cl)cc3)CC1)C(=O)OC2	ZINC000013612710	132458309	/nfs/dbraw/zinc/45/83/09/132458309.db2.gz	IQLZMOLGOMDVTI-UHFFFAOYSA-N	0	0	413.905	4.208	1	0		HIAFRN
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)cc1	ZINC000003785863	581092575	/nfs/dbraw/zinc/09/25/75/581092575.db2.gz	HZECOIWROWDTJD-QFIPXVFZSA-N	0	0	415.555	4.104	1	0		HIAFRN
CCN1c2ncc(N(C)C(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21	ZINC000013780562	581095878	/nfs/dbraw/zinc/09/58/78/581095878.db2.gz	NRPOYRRCQSGMTG-UHFFFAOYSA-N	0	0	421.888	4.155	1	0		HIAFRN
COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(C)cc4)oc3C)cc2oc1=O	ZINC000040846861	581099623	/nfs/dbraw/zinc/09/96/23/581099623.db2.gz	XUOPAPBJOVSLAY-UHFFFAOYSA-N	0	0	419.433	4.473	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2nc(NC[C@@H]3CC=CCC3)cc(C(F)(F)F)n2)cc1	ZINC000029131894	581100155	/nfs/dbraw/zinc/10/01/55/581100155.db2.gz	UOXFFAVXHZCBJI-CYBMUJFWSA-N	0	0	411.449	4.334	1	0		HIAFRN
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F	ZINC000034802052	581100210	/nfs/dbraw/zinc/10/02/10/581100210.db2.gz	JTIJBQLFJJJIJO-FQEVSTJZSA-N	0	0	415.427	4.274	1	0		HIAFRN
COC1(c2cc(Sc3ccc4c(c3)OCC(=O)N4C)cc(F)c2C)CCOCC1	ZINC000027309996	132490968	/nfs/dbraw/zinc/49/09/68/132490968.db2.gz	OYEUBYXWCASZTO-UHFFFAOYSA-N	0	0	417.502	4.293	1	0		HIAFRN
CC(C)=CCc1ccc2c(c1O)C(=O)c1c(O)cc(C)c3c1[C@H](O2)[C@H](C(C)(C)O)CO3	ZINC000003652683	560189294	/nfs/dbraw/zinc/18/92/94/560189294.db2.gz	MYJGUMZTENHAAQ-OYLFLEFRSA-N	0	0	424.493	4.359	3	0	in-vitro	HIAFRN
CC1(C)[C@@H]2CC[C@@](C)(O)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]2(C)CC[C@@H]1O	ZINC000015053724	571729547	/nfs/dbraw/zinc/72/95/47/571729547.db2.gz	WNANPKYNOALKIV-DRRHGHKVSA-N	0	0	400.515	4.136	1	0	endogenous,in-man	HIAFRN
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCCC2)cc1	ZINC000026840192	581094457	/nfs/dbraw/zinc/09/44/57/581094457.db2.gz	QOJDPFZBMAHWTN-QHCPKHFHSA-N	0	0	420.509	4.363	1	0		HIAFRN
CC(=O)N1CCCC[C@@H]1C(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1	ZINC000028572125	581096577	/nfs/dbraw/zinc/09/65/77/581096577.db2.gz	SUWUWYNHAIZHCH-OAQYLSRUSA-N	0	0	415.497	4.227	1	0		HIAFRN
COc1cc2ncn(-c3cc(OCC4CCCCC4)c(C(N)=O)s3)c2cc1OC	ZINC000040935407	581099380	/nfs/dbraw/zinc/09/93/80/581099380.db2.gz	WLALQQYUBWGRLL-UHFFFAOYSA-N	0	0	415.515	4.162	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCC3)n2)cc1	ZINC000001489239	581099611	/nfs/dbraw/zinc/09/96/11/581099611.db2.gz	YECOEALYOOMIEB-UHFFFAOYSA-N	0	0	400.422	4.135	1	0		HIAFRN
CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(O)c-3c1=O)C[C@H](C(C)(C)O)O2	ZINC000005854420	291261587	/nfs/dbraw/zinc/26/15/87/291261587.db2.gz	KQLMUJOKBRYEHR-LJQANCHMSA-N	0	0	422.477	4.454	1	0	biogenic,in-vitro	HIAFRN
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C4C(=O)O[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](O)C[C@@H]12	ZINC000034010731	291261913	/nfs/dbraw/zinc/26/19/13/291261913.db2.gz	ATVQOEWPZTUPDT-QGUQQPFWSA-N	0	0	402.575	4.444	1	0	biogenic,in-vitro	HIAFRN
Cc1cc2c(ncc(Nc3ncnn4cc(-c5nnc(C)o5)c(C(C)C)c34)c2F)[nH]1	ZINC000029047425	581093179	/nfs/dbraw/zinc/09/31/79/581093179.db2.gz	IXYUGLGTMIXVHB-UHFFFAOYSA-N	0	0	406.425	4.279	1	0		HIAFRN
CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21	ZINC000005841360	581095755	/nfs/dbraw/zinc/09/57/55/581095755.db2.gz	XTZOFNNUVVUZHO-UHFFFAOYSA-N	0	0	407.905	4.245	1	0		HIAFRN
CN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(CC3CCCCC3)c2C1=O	ZINC000013763736	581098757	/nfs/dbraw/zinc/09/87/57/581098757.db2.gz	DDEYHCUUMKVINB-UXHICEINSA-N	0	0	417.557	4.237	1	0		HIAFRN
CC(C)=CCc1cc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O)ccc1O	ZINC000014727533	291261569	/nfs/dbraw/zinc/26/15/69/291261569.db2.gz	WFHBGCVPESHDKZ-BJKOFHAPSA-N	0	0	424.493	4.498	1	0	biogenic,in-vitro	HIAFRN
COc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1OC	ZINC000002468515	536662615	/nfs/dbraw/zinc/66/26/15/536662615.db2.gz	CVUYLNBMMBZNNE-AUUYWEPGSA-N	0	0	419.275	4.236	1	0		HIAFRN
CC(C)=CCc1ccc2c(c1O)C(=O)c1c(O)cc(C)c3c1[C@H](O2)[C@@H](C(C)(C)O)CO3	ZINC000003652685	560189302	/nfs/dbraw/zinc/18/93/02/560189302.db2.gz	MYJGUMZTENHAAQ-IZHWHUGBSA-N	0	0	424.493	4.359	3	0	in-vitro	HIAFRN
Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)cc3)cccc12	ZINC000013080636	560213520	/nfs/dbraw/zinc/21/35/20/560213520.db2.gz	BLPUCTSDPCUHQQ-NEAWWFDSSA-N	0	0	423.472	4.107	1	0	in-vitro	HIAFRN
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3CO)sc2c1	ZINC000026276922	581092886	/nfs/dbraw/zinc/09/28/86/581092886.db2.gz	BZYZDQJLCCLWKI-QWHCGFSZSA-N	0	0	415.902	4.077	1	0		HIAFRN
Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl	ZINC000003814610	581093209	/nfs/dbraw/zinc/09/32/09/581093209.db2.gz	PHBYRHUAGNXCFU-UHFFFAOYSA-N	0	0	415.824	4.167	1	0		HIAFRN
CS[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	ZINC000027551079	581100645	/nfs/dbraw/zinc/10/06/45/581100645.db2.gz	GLOCMASIJFEJLP-YXKQBRRISA-N	0	0	422.562	4.178	1	0		HIAFRN
O=C(SCCCc1ccccc1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccccc1	ZINC000013554302	581102192	/nfs/dbraw/zinc/10/21/92/581102192.db2.gz	DQEFPMAYIWMEDM-ZVDOUQERSA-N	0	0	415.580	4.121	1	0		HIAFRN
O=c1c2ccccc2nc(N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1	ZINC000004924284	132294572	/nfs/dbraw/zinc/29/45/72/132294572.db2.gz	RIEHUJZGGHFBOU-UHFFFAOYSA-N	0	0	416.912	4.366	1	0		HIAFRN
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H]3CO)sc2c1	ZINC000026276929	581092850	/nfs/dbraw/zinc/09/28/50/581092850.db2.gz	BZYZDQJLCCLWKI-STQMWFEESA-N	0	0	415.902	4.077	1	0		HIAFRN
CC(C)=CCn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O	ZINC000013487665	581097074	/nfs/dbraw/zinc/09/70/74/581097074.db2.gz	BTVCUBHJRIGKQW-UHFFFAOYSA-N	0	0	412.486	4.086	1	0		HIAFRN
CCCCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094901	717140937	/nfs/dbraw/zinc/14/09/37/717140937.db2.gz	XIOFWXBRLXTMQD-KGQOZSFESA-O	0	0	414.607	4.307	1	0	in-vitro	HIAFRN
COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000004101678	536659032	/nfs/dbraw/zinc/65/90/32/536659032.db2.gz	QHTDMJVJHKYWSF-FYYLOGMGSA-N	0	0	410.489	4.331	3	0		HIAFRN
CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1CC(F)C1)c1ccccc1	ZINC000028953432	581095783	/nfs/dbraw/zinc/09/57/83/581095783.db2.gz	LKGCROMJAWADLL-HSZRJFAPSA-N	0	0	415.459	4.102	1	0		HIAFRN
CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1	ZINC000028953429	581095876	/nfs/dbraw/zinc/09/58/76/581095876.db2.gz	LKGCROMJAWADLL-QHCPKHFHSA-N	0	0	415.459	4.102	1	0		HIAFRN
[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc21	ZINC000028526354	581102191	/nfs/dbraw/zinc/10/21/91/581102191.db2.gz	DCIWCRNLCDDMQZ-UHFFFAOYSA-N	0	0	416.815	4.304	1	0		HIAFRN
CCCn1c2c3ccccc3sc2nc(N2CCN(c3ccccc3)CC2)c1=O	ZINC000001860505	132248243	/nfs/dbraw/zinc/24/82/43/132248243.db2.gz	GTWZBGCKINLREQ-UHFFFAOYSA-N	0	0	404.539	4.348	1	0		HIAFRN
CSC[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F	ZINC000029044044	132494826	/nfs/dbraw/zinc/49/48/26/132494826.db2.gz	XNHYVMCHXKZYHD-MRVPVSSYSA-N	0	0	412.355	4.040	1	0		HIAFRN
CC(=O)c1cc2cc(C(=O)Nc3cccc(-c4cn5ccsc5n4)c3)cnc2[nH]1	ZINC000072323909	518295707	/nfs/dbraw/zinc/29/57/07/518295707.db2.gz	FQLFZPAUAWXXGY-UHFFFAOYSA-N	0	0	401.451	4.394	2	0		HIAFRN
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N)nc1	ZINC000040891661	581092839	/nfs/dbraw/zinc/09/28/39/581092839.db2.gz	MAXWPKHIRAUGLM-UHFFFAOYSA-N	0	0	414.387	4.496	1	0		HIAFRN
Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1	ZINC000029050178	581092916	/nfs/dbraw/zinc/09/29/16/581092916.db2.gz	VMOVZKURWYNTLN-UHFFFAOYSA-N	0	0	411.425	4.108	1	0		HIAFRN
C[C@@H]1c2cc(Cc3ccccc3)c(-c3ccccc3)n2CCN1Cc1cnc(N)nc1N	ZINC000013520544	581095152	/nfs/dbraw/zinc/09/51/52/581095152.db2.gz	BYYHQKXHHYWFBF-GOSISDBHSA-N	0	0	424.552	4.277	1	0		HIAFRN
CS[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	ZINC000027551082	581100693	/nfs/dbraw/zinc/10/06/93/581100693.db2.gz	GLOCMASIJFEJLP-RHPOACNJSA-N	0	0	422.562	4.178	1	0		HIAFRN
CS[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	ZINC000027551086	581100700	/nfs/dbraw/zinc/10/07/00/581100700.db2.gz	GLOCMASIJFEJLP-OFIJFTJESA-N	0	0	422.562	4.178	1	0		HIAFRN
CC[C@@H](C)C(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2c1OC(C)(C)[C@@H](O)C2	ZINC000014585970	291263279	/nfs/dbraw/zinc/26/32/79/291263279.db2.gz	ULCACFIDJDAIOB-DYVFJYSZSA-N	0	0	422.477	4.469	1	0	biogenic,in-vitro	HIAFRN
CC(=O)OC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(COC(C)=O)[C@@H]1CC3	ZINC000100777060	571823025	/nfs/dbraw/zinc/82/30/25/571823025.db2.gz	OQDCKOUFTOKDOD-CZKQFHQQSA-N	0	0	406.563	4.257	1	0	endogenous,in-man	HIAFRN
CCCOC(=O)c1c(CCO)c(C(=O)SCC)c(CC)nc1-c1ccccc1	ZINC000013672387	581091534	/nfs/dbraw/zinc/09/15/34/581091534.db2.gz	FIPVETXTFOGZQH-UHFFFAOYSA-N	0	0	401.528	4.306	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccccc3)n2)cc1	ZINC000000591684	581099672	/nfs/dbraw/zinc/09/96/72/581099672.db2.gz	LJNRMZTVMWCJOD-UHFFFAOYSA-N	0	0	407.417	4.178	1	0		HIAFRN
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2csc3ccccc23)cc1	ZINC000003814691	581100871	/nfs/dbraw/zinc/10/08/71/581100871.db2.gz	KHTBPJNKFSTZEM-UHFFFAOYSA-N	0	0	423.441	4.420	1	0		HIAFRN
O=C(c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000013493093	581101233	/nfs/dbraw/zinc/10/12/33/581101233.db2.gz	AFXANIIGPDJVPQ-HSZRJFAPSA-N	0	0	410.429	4.002	1	0		HIAFRN
COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1-c1coc(C)c(OC)c1=O	ZINC000014441500	291265607	/nfs/dbraw/zinc/26/56/07/291265607.db2.gz	YZMKUGIAIUCXMP-UHFFFAOYSA-N	0	0	420.417	4.414	1	0	biogenic,in-vitro	HIAFRN
COc1cc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Cl)cc23)cc(OC)c1OC	ZINC000002468489	132255184	/nfs/dbraw/zinc/25/51/84/132255184.db2.gz	PDUNEZHAPMCMTC-JLTOFOAXSA-N	0	0	404.850	4.135	1	0		HIAFRN
O=S1(=O)c2cnccc2N=C(NCc2cccc3ccccc32)N1c1ccccc1	ZINC000005934364	132308670	/nfs/dbraw/zinc/30/86/70/132308670.db2.gz	RWHMXTBQLHCYTM-UHFFFAOYSA-N	0	0	414.490	4.221	1	0		HIAFRN
O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4F)CC3)c2o1	ZINC000026398493	132489360	/nfs/dbraw/zinc/48/93/60/132489360.db2.gz	YTLARIHDMMQLCL-UHFFFAOYSA-N	0	0	403.457	4.249	1	0		HIAFRN
CC(=O)c1cccc2c1N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1c1ccccc1O2	ZINC000029037499	534907097	/nfs/dbraw/zinc/90/70/97/534907097.db2.gz	BKMGRBUWKMJIOY-MAUKXSAKSA-N	0	0	404.388	4.384	1	0		HIAFRN
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1	ZINC000014954358	581093741	/nfs/dbraw/zinc/09/37/41/581093741.db2.gz	PDSGDBHQLRAVID-INIZCTEOSA-N	0	0	414.387	4.098	1	0		HIAFRN
C/C=C/c1cc(OC)c(O[C@@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	ZINC000014677116	291260779	/nfs/dbraw/zinc/26/07/79/291260779.db2.gz	FLBWVIKFCMUTDS-QFCBTEGWSA-N	0	0	418.486	4.264	1	0	biogenic,in-vitro	HIAFRN
CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3=O)C=CC(C)(C)O2	ZINC000096903575	291261561	/nfs/dbraw/zinc/26/15/61/291261561.db2.gz	VRUKIMJALJVJOM-FCHUYYIVSA-N	0	0	422.477	4.468	1	0	biogenic,in-vitro	HIAFRN
COc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1-c1coc(C)c(OC)c1=O	ZINC000014441498	291265349	/nfs/dbraw/zinc/26/53/49/291265349.db2.gz	FMCPZMXUDWPSID-UHFFFAOYSA-N	0	0	406.390	4.111	1	0	biogenic,in-vitro	HIAFRN
O=C1c2ccccc2N(Cc2ccccc2Cl)S(=O)(=O)N1Cc1ccccc1	ZINC000006579789	132311813	/nfs/dbraw/zinc/31/18/13/132311813.db2.gz	MKTKXKYQMQFYKG-UHFFFAOYSA-N	0	0	412.898	4.247	1	0		HIAFRN
COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000004101679	536658736	/nfs/dbraw/zinc/65/87/36/536658736.db2.gz	QHTDMJVJHKYWSF-GGAORHGYSA-N	0	0	410.489	4.331	3	0		HIAFRN
Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)cc32)c1	ZINC000021289179	581092105	/nfs/dbraw/zinc/09/21/05/581092105.db2.gz	IUQWETRSDSASNL-UHFFFAOYSA-N	0	0	424.306	4.230	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2cnc(C(=O)c3ccccc3)n2-c2ccc(F)cc2)cc1	ZINC000013525128	581099606	/nfs/dbraw/zinc/09/96/06/581099606.db2.gz	PFDLSVYYAZJPGK-UHFFFAOYSA-N	0	0	420.465	4.313	1	0		HIAFRN
COc1ccccc1[C@@]1(O)c2ccc3nc(C)c(OC)c(OC)c3c2[C@@H]2CC[C@H]1O2	ZINC000095913721	291267196	/nfs/dbraw/zinc/26/71/96/291267196.db2.gz	XHNIIQKOPPYGRE-XLNZFTOWSA-N	0	0	407.466	4.039	1	0	biogenic,in-vitro	HIAFRN
COc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1	ZINC000008583757	132330518	/nfs/dbraw/zinc/33/05/18/132330518.db2.gz	KNJGXMMKIBDPNM-UHFFFAOYSA-N	0	0	420.494	4.487	1	0		HIAFRN
COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)[C@@H](O)C3)ccc2c1C=CC(C)(C)O2	ZINC000003978500	560192573	/nfs/dbraw/zinc/19/25/73/560192573.db2.gz	RMVZECFNOTWEKD-QFIPXVFZSA-N	0	0	424.493	4.085	3	0	in-vitro	HIAFRN
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@](C)(O)CC[C@H]12	ZINC000005757346	571689662	/nfs/dbraw/zinc/68/96/62/571689662.db2.gz	WNANPKYNOALKIV-OIJOUKJNSA-N	0	0	400.515	4.136	1	0	endogenous,in-man	HIAFRN
Brc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc32)c1	ZINC000021289090	581092130	/nfs/dbraw/zinc/09/21/30/581092130.db2.gz	QENYREVCVOGEQU-UHFFFAOYSA-N	0	0	424.306	4.230	1	0		HIAFRN
CCCOc1ccc(-c2nc(C)cs2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1	ZINC000001541551	581097768	/nfs/dbraw/zinc/09/77/68/581097768.db2.gz	UEJFZHMZCDQXPA-UHFFFAOYSA-N	0	0	409.515	4.336	1	0		HIAFRN
CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/CO)CC[C@@H]2O[C@]21C	ZINC000032303239	291261285	/nfs/dbraw/zinc/26/12/85/291261285.db2.gz	ISSYTMWXBGIZDF-XWMBFTBISA-N	0	0	418.574	4.404	1	0	biogenic,in-vitro	HIAFRN
CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccccc1O)[C@@H](O)C3=O)C=CC(C)(C)O2	ZINC000032296552	291261566	/nfs/dbraw/zinc/26/15/66/291261566.db2.gz	TTYWGXALMUZLQM-XUZZJYLKSA-N	0	0	422.477	4.468	1	0	biogenic,in-vitro	HIAFRN
CCCCC[C@H](C[C@H](CCc1ccc(O)c2c1CCCO2)OC(C)=O)OC(C)=O	ZINC000085596896	291262913	/nfs/dbraw/zinc/26/29/13/291262913.db2.gz	UFKMIQCPIRYOCT-UXHICEINSA-N	0	0	406.519	4.484	1	0	biogenic,in-vitro	HIAFRN
Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12	ZINC000001540239	132246958	/nfs/dbraw/zinc/24/69/58/132246958.db2.gz	KDCOAGQKBBVYDB-UHFFFAOYSA-N	0	0	420.900	4.192	1	0		HIAFRN
CCCCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094900	717141017	/nfs/dbraw/zinc/14/10/17/717141017.db2.gz	XIOFWXBRLXTMQD-LDFOOHBJSA-O	0	0	414.607	4.307	1	0	in-vitro	HIAFRN
CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(C(=O)OC)[C@@H]3OC(C)=O	ZINC000069482239	291263547	/nfs/dbraw/zinc/26/35/47/291263547.db2.gz	LWNWMGNTSHEJGE-NPEQGBEQSA-N	0	0	406.563	4.255	1	0	biogenic,in-vitro	HIAFRN
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@H](C)C2	ZINC000013436618	291265412	/nfs/dbraw/zinc/26/54/12/291265412.db2.gz	RCPUCQCVTDMJGJ-QWHCGFSZSA-N	0	0	402.487	4.473	1	0	biogenic,in-vitro	HIAFRN
O=C1C[C@H](c2ccccc2)c2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3	ZINC000013760370	132459278	/nfs/dbraw/zinc/45/92/78/132459278.db2.gz	JPQHYVFTCPAEGO-QGZVFWFLSA-N	0	0	409.449	4.182	1	0		HIAFRN
COc1cc2c(cc1-c1coc3c(cc(OC)c4c3C=CC(C)(C)O4)c1=O)OCO2	ZINC000002149670	560186594	/nfs/dbraw/zinc/18/65/94/560186594.db2.gz	NPYOKEDYJXYSTA-UHFFFAOYSA-N	0	0	408.406	4.390	1	0	in-vitro	HIAFRN
CC(=O)OC[C@]1(O)C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(COC(C)=O)[C@@H]1CC3	ZINC000100777062	571823042	/nfs/dbraw/zinc/82/30/42/571823042.db2.gz	OQDCKOUFTOKDOD-YFEFPGCXSA-N	0	0	406.563	4.257	1	0	endogenous,in-man	HIAFRN
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CN32)cc1	ZINC000013527988	581099433	/nfs/dbraw/zinc/09/94/33/581099433.db2.gz	AEIPBGWCBLFAEY-RSXGOPAZSA-N	0	0	423.516	4.493	1	0		HIAFRN
O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1	ZINC000035901578	581101473	/nfs/dbraw/zinc/10/14/73/581101473.db2.gz	HJHMZOIXHWLHQD-UHFFFAOYSA-N	0	0	414.391	4.131	1	0		HIAFRN
OCCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1	ZINC000049113423	581101943	/nfs/dbraw/zinc/10/19/43/581101943.db2.gz	ZWJVWQRDPFBRFW-RUZDIDTESA-N	0	0	418.445	4.296	1	0		HIAFRN
CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1	ZINC000085595048	291263021	/nfs/dbraw/zinc/26/30/21/291263021.db2.gz	ZOXLSKQYLCIPKF-JNMQVBFRSA-N	0	0	402.487	4.039	1	0	biogenic,in-vitro	HIAFRN
COc1cc([C@@H]2O[C@H](c3cc4c(c(OC)c3)OCO4)[C@H](C)[C@H]2C)cc2c1OCO2	ZINC000085861152	291265022	/nfs/dbraw/zinc/26/50/22/291265022.db2.gz	ISBKEYQPAWAMRF-MWRFHTASSA-N	0	0	400.427	4.246	1	0	biogenic,in-vitro	HIAFRN
COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1-c1coc(C)c(O)c1=O	ZINC000095486325	291265599	/nfs/dbraw/zinc/26/55/99/291265599.db2.gz	LZISGOICAGDBIU-UHFFFAOYSA-N	0	0	406.390	4.111	1	0	biogenic,in-vitro	HIAFRN
O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)N1Cc1ccccc1	ZINC000006579785	132311803	/nfs/dbraw/zinc/31/18/03/132311803.db2.gz	WYIGFYOFVCVLSI-UHFFFAOYSA-N	0	0	412.898	4.247	1	0		HIAFRN
O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1Cl	ZINC000006579978	132311829	/nfs/dbraw/zinc/31/18/29/132311829.db2.gz	PMBSWUKMAFQGQE-UHFFFAOYSA-N	0	0	412.898	4.247	1	0		HIAFRN
CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(Cl)cc1)S2(=O)=O	ZINC000008673303	132332154	/nfs/dbraw/zinc/33/21/54/132332154.db2.gz	RNRHUNFLOWRQMY-UHFFFAOYSA-N	0	0	403.916	4.228	1	0		HIAFRN
Cc1ccc(NC(=O)N2CCOc3cc(Oc4ncnc5[nH]ccc54)ccc32)cc1	ZINC000029134144	132495065	/nfs/dbraw/zinc/49/50/65/132495065.db2.gz	DLDOXZCZZRNZNZ-UHFFFAOYSA-N	0	0	401.426	4.490	1	0		HIAFRN
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCCc2ccccc2)cc1	ZINC000027559920	581092545	/nfs/dbraw/zinc/09/25/45/581092545.db2.gz	HZECOIWROWDTJD-JOCHJYFZSA-N	0	0	415.555	4.104	1	0		HIAFRN
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3C[C@@H]3CO)sc2c1	ZINC000013533990	581092892	/nfs/dbraw/zinc/09/28/92/581092892.db2.gz	BZYZDQJLCCLWKI-OLZOCXBDSA-N	0	0	415.902	4.077	1	0		HIAFRN
COc1ccc(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccc(C)o3)n2)cc1	ZINC000029127589	581093578	/nfs/dbraw/zinc/09/35/78/581093578.db2.gz	IDPYHDVIUQUXRL-UHFFFAOYSA-N	0	0	406.467	4.358	1	0		HIAFRN
CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F	ZINC000003814571	581098272	/nfs/dbraw/zinc/09/82/72/581098272.db2.gz	TXRHVHRTTYBPNN-UHFFFAOYSA-N	0	0	413.396	4.042	1	0		HIAFRN
Cn1cccc1Cc1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1	ZINC000042988696	581098872	/nfs/dbraw/zinc/09/88/72/581098872.db2.gz	MNOONXYZUAAMRR-UHFFFAOYSA-N	0	0	421.497	4.283	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCCC3)n2)cc1	ZINC000001489238	581099709	/nfs/dbraw/zinc/09/97/09/581099709.db2.gz	BURSRWZPRFNCOA-UHFFFAOYSA-N	0	0	400.422	4.277	1	0		HIAFRN
COc1c2ccoc2nc2c1ccc(OC/C=C(/C)CC[C@@H](O)C(C)(C)O)c2OC	ZINC000095911839	291264775	/nfs/dbraw/zinc/26/47/75/291264775.db2.gz	PTGOUHPHIRZGKO-RXEWJAMOSA-N	0	0	415.486	4.235	1	0	biogenic,in-vitro	HIAFRN
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C(=O)[C@H](C)[C@H](C)C2	ZINC000014692468	291265387	/nfs/dbraw/zinc/26/53/87/291265387.db2.gz	FLYXTLCSEZIBJX-VXGBXAGGSA-N	0	0	416.470	4.113	1	0	biogenic,in-vitro	HIAFRN
Cn1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2c1-c1ccccc1SC2	ZINC000008587818	132330600	/nfs/dbraw/zinc/33/06/00/132330600.db2.gz	LDHJWGNMCDMEIM-UHFFFAOYSA-N	0	0	424.957	4.309	1	0		HIAFRN
Cc1c(C)c(-n2cccc2)c(C)c(C)c1NCc1cnc2nc(N)nc(N)c2c1C	ZINC000003814971	581092187	/nfs/dbraw/zinc/09/21/87/581092187.db2.gz	ODRLNFBWPJLHHF-UHFFFAOYSA-N	0	0	401.518	4.134	1	0		HIAFRN
CCCNC(=O)c1ccc(C)c(Nc2nncc3c2cnn3-c2ccc(F)cc2F)c1	ZINC000049068464	581095276	/nfs/dbraw/zinc/09/52/76/581095276.db2.gz	SANKPJIOQDONGS-UHFFFAOYSA-N	0	0	422.439	4.286	1	0		HIAFRN
CCC/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094952	717141114	/nfs/dbraw/zinc/14/11/14/717141114.db2.gz	CPHHQDCIGLXPCO-QXNHBNDMSA-O	0	0	412.591	4.083	1	0	in-vitro	HIAFRN
CC(C)=CCc1c([O-])cc2occ(-c3ccc4c(c3)C[C@@H](O)C(C)(C)O4)c(=O)c2c1O	ZINC000038968540	291261311	/nfs/dbraw/zinc/26/13/11/291261311.db2.gz	ZQFVIWLMWIBTMY-OAQYLSRUSA-N	0	0	422.477	4.454	1	0	biogenic,in-vitro	HIAFRN
CC1(C)[C@@H]2CC[C@](C)(O)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]2(C)CC[C@@H]1O	ZINC000005425854	571688721	/nfs/dbraw/zinc/68/87/21/571688721.db2.gz	WNANPKYNOALKIV-YGPPEJNESA-N	0	0	400.515	4.136	1	0	endogenous,in-man	HIAFRN
CC[C@@H](C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@H](C(C)(C)O)O2	ZINC000014585977	571712366	/nfs/dbraw/zinc/71/23/66/571712366.db2.gz	AVIZABGQXBMRCJ-CXAGYDPISA-N	0	0	422.477	4.469	1	0	endogenous,in-man	HIAFRN
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F	ZINC000034802053	581100239	/nfs/dbraw/zinc/10/02/39/581100239.db2.gz	JTIJBQLFJJJIJO-HXUWFJFHSA-N	0	0	415.427	4.274	1	0		HIAFRN
CC(C)c1nc2sc3c(c2c(N2CCN(C(=O)c4ccco4)CC2)n1)CCCC3	ZINC000001377057	132245022	/nfs/dbraw/zinc/24/50/22/132245022.db2.gz	UMQAQOJCJWDFIY-UHFFFAOYSA-N	0	0	410.543	4.249	3	0		HIAFRN
COc1cc2ncnc(Oc3ccc4c(cccc4C(=O)NC4CC4)c3)c2cc1OC	ZINC000029134657	581095662	/nfs/dbraw/zinc/09/56/62/581095662.db2.gz	JLBAXNKYJZOYGQ-UHFFFAOYSA-N	0	0	415.449	4.485	1	0		HIAFRN
CCN1c2ncc(CSc3cncnc3)cc2C(=O)Nc2c(C)cc(Cl)nc21	ZINC000003611242	581095814	/nfs/dbraw/zinc/09/58/14/581095814.db2.gz	UWBOVNUZRAIRLM-UHFFFAOYSA-N	0	0	412.906	4.244	1	0		HIAFRN
CN1C2=NC3(CCCC3)CN2c2nc(Cc3ccc(-c4ccccc4)cc3)[nH]c2C1=O	ZINC000013763715	581098810	/nfs/dbraw/zinc/09/88/10/581098810.db2.gz	ZOONDZXUMNNZKJ-UHFFFAOYSA-N	0	0	411.509	4.242	1	0		HIAFRN
C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC4CCCCC4)c21)C[C@@H](C(C)(C)O)O3	ZINC000085595068	291260769	/nfs/dbraw/zinc/26/07/69/291260769.db2.gz	JBKBYZSYPZDKAR-FQEVSTJZSA-N	0	0	414.498	4.325	1	0	biogenic,in-vitro	HIAFRN
COc1ccccc1N1CCN(C(=O)c2cc3c(o2)c2ccccc2nc3C)CC1	ZINC000004901848	132292344	/nfs/dbraw/zinc/29/23/44/132292344.db2.gz	XJLAJPCQYOVJAU-UHFFFAOYSA-N	0	0	401.466	4.260	3	0		HIAFRN
O=C(NCc1ccccc1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1	ZINC000008594253	132330696	/nfs/dbraw/zinc/33/06/96/132330696.db2.gz	WDDFTDNEXIXIMN-UHFFFAOYSA-N	0	0	404.495	4.156	1	0		HIAFRN
CC1([C@]2(O)CC[C@@H]3[C@H]4CC=C5CC6(CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO6)OCCO1	ZINC000306121695	520780855	/nfs/dbraw/zinc/78/08/55/520780855.db2.gz	KARXFOGOCKEIEE-WGFGMXLISA-N	0	0	418.574	4.186	2	0		HIAFRN
Cc1csc(Nc2ncnc3ccc(Oc4ccccc4S(C)(=O)=O)cc32)n1	ZINC000045285569	581094058	/nfs/dbraw/zinc/09/40/58/581094058.db2.gz	NTFJFTGZRKWDEO-UHFFFAOYSA-N	0	0	412.496	4.334	1	0		HIAFRN
CCc1c(Cc2ccccc2-c2ccccc2)n2cccc(OC)c2c1C(=O)C(N)=O	ZINC000040402060	581094362	/nfs/dbraw/zinc/09/43/62/581094362.db2.gz	BZPQHOAILMRKES-UHFFFAOYSA-N	0	0	412.489	4.436	1	0		HIAFRN
COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC	ZINC000005597213	581096138	/nfs/dbraw/zinc/09/61/38/581096138.db2.gz	GICRJTKAQVGUGG-UHFFFAOYSA-N	0	0	417.469	4.231	1	0		HIAFRN
CC[C@H](C)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccn3)nn21	ZINC000028525338	581097523	/nfs/dbraw/zinc/09/75/23/581097523.db2.gz	WSUOIQJLCOZSMB-INIZCTEOSA-N	0	0	424.508	4.371	1	0		HIAFRN
CN1C2=NC3(CCCC3)CN2c2nc(-c3ccccc3)n(Cc3ccccc3)c2C1=O	ZINC000013763703	581098752	/nfs/dbraw/zinc/09/87/52/581098752.db2.gz	DHWNZBCSVBKPKZ-UHFFFAOYSA-N	0	0	411.509	4.173	1	0		HIAFRN
CN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(CC3CCCCC3)n(Cc3ccccc3)c2C1=O	ZINC000013763691	581098753	/nfs/dbraw/zinc/09/87/53/581098753.db2.gz	PVDZNAVTENBGLF-UXHICEINSA-N	0	0	417.557	4.237	1	0		HIAFRN
COc1cc2cc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)COC3=O	ZINC000004199932	581099472	/nfs/dbraw/zinc/09/94/72/581099472.db2.gz	WBJONNSPSBKOSD-UHFFFAOYSA-N	0	0	410.422	4.220	1	0		HIAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21	ZINC000013644918	581099563	/nfs/dbraw/zinc/09/95/63/581099563.db2.gz	KNVOULAIZRSUIY-UHFFFAOYSA-N	0	0	414.513	4.096	1	0		HIAFRN
CCC/C=C\C/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094951	717141046	/nfs/dbraw/zinc/14/10/46/717141046.db2.gz	CPHHQDCIGLXPCO-WBZNGXOHSA-O	0	0	412.591	4.083	1	0	in-vitro	HIAFRN
CC(C)=CCc1cc(-c2coc3cc4c(c(=O)c-3c2O)C[C@H](C(C)(C)O)O4)ccc1O	ZINC000059728659	291261577	/nfs/dbraw/zinc/26/15/77/291261577.db2.gz	STWKZOLIYPDQRJ-OAQYLSRUSA-N	0	0	422.477	4.454	1	0	biogenic,in-vitro	HIAFRN
CCC/C=C1\OC(=O)C2=C[C@@H]3CC[C@@]21[C@H]1C2=C(CC[C@@H]31)/C(=C/C[C@H](C)CO)OC2=O	ZINC000085571572	291262679	/nfs/dbraw/zinc/26/26/79/291262679.db2.gz	LOVKMDKTRUJTIN-TVONZBCFSA-N	0	0	410.510	4.346	1	0	biogenic,in-vitro	HIAFRN
COc1cc2c(c3c1OCO3)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@H](C)C2	ZINC000033833413	291265319	/nfs/dbraw/zinc/26/53/19/291265319.db2.gz	MXQNEADTXQGZEJ-CHWSQXEVSA-N	0	0	400.471	4.488	1	0	biogenic,in-vitro	HIAFRN
COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCCCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000004101681	132271053	/nfs/dbraw/zinc/27/10/53/132271053.db2.gz	QHTDMJVJHKYWSF-GMAHTHKFSA-N	0	0	410.489	4.331	3	0		HIAFRN
CC1CCN(c2nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3s2)CC1	ZINC000004912903	132293619	/nfs/dbraw/zinc/29/36/19/132293619.db2.gz	LGZYFVTZQDPFNW-UHFFFAOYSA-N	0	0	420.582	4.495	1	0		HIAFRN
CC1([C@]2(O)CC[C@@H]3[C@H]4CC=C5CC6(CC[C@@]5(C)[C@@H]4CC[C@@]32C)OCCO6)OCCO1	ZINC000306121694	520779445	/nfs/dbraw/zinc/77/94/45/520779445.db2.gz	KARXFOGOCKEIEE-SHVUUWLCSA-N	0	0	418.574	4.186	2	0		HIAFRN
O=C(c1cn(Cc2ccccc2)c2ncccc12)N1CCN(c2ccccc2F)CC1	ZINC000072323241	526865680	/nfs/dbraw/zinc/86/56/80/526865680.db2.gz	BNMBCFXAWDOSML-UHFFFAOYSA-N	0	0	414.484	4.186	2	0		HIAFRN
CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2F)CC1	ZINC000004192449	535714995	/nfs/dbraw/zinc/71/49/95/535714995.db2.gz	DFWLVUOEZMWQPV-UHFFFAOYSA-N	0	0	423.488	4.276	1	0		HIAFRN
CC(C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@@H](C(C)(C)O)C2	ZINC000014616143	560223228	/nfs/dbraw/zinc/22/32/28/560223228.db2.gz	FKONHDPZVQENQZ-MRXNPFEDSA-N	0	0	408.450	4.079	1	0	in-vitro	HIAFRN
CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1	ZINC000014954356	581093691	/nfs/dbraw/zinc/09/36/91/581093691.db2.gz	PDSGDBHQLRAVID-MRXNPFEDSA-N	0	0	414.387	4.098	1	0		HIAFRN
COc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1	ZINC000045374164	581097426	/nfs/dbraw/zinc/09/74/26/581097426.db2.gz	AEWVQURONHNXMU-UHFFFAOYSA-N	0	0	410.477	4.083	1	0		HIAFRN
CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](O)(C(C)C)C=C3[C@H](OC(C)=O)C[C@@H]12	ZINC000038319539	291260849	/nfs/dbraw/zinc/26/08/49/291260849.db2.gz	KQVWNDSMMYPVJY-JGQJCFNXSA-N	0	0	406.563	4.421	1	0	biogenic,in-vitro	HIAFRN
COc1cc([C@H]2Oc3c(OC)c(Cl)c4ccc(=O)oc4c3O[C@@H]2C)ccc1O	ZINC000013400391	291265028	/nfs/dbraw/zinc/26/50/28/291265028.db2.gz	YAFMPQNTPUSIBR-ABKXIKBNSA-N	0	0	404.802	4.070	1	0	biogenic,in-vitro	HIAFRN
O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)N1Cc1ccc(Cl)cc1	ZINC000006579977	132311823	/nfs/dbraw/zinc/31/18/23/132311823.db2.gz	DHQWEHLRRMXRLO-UHFFFAOYSA-N	0	0	412.898	4.247	1	0		HIAFRN
O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc3ccccc32)CC1	ZINC000013611804	132458356	/nfs/dbraw/zinc/45/83/56/132458356.db2.gz	TYYXFZFUUWYFQO-UHFFFAOYSA-N	0	0	422.506	4.150	1	0		HIAFRN
CC(C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@H](C(C)(C)O)C2	ZINC000014616142	560223265	/nfs/dbraw/zinc/22/32/65/560223265.db2.gz	FKONHDPZVQENQZ-INIZCTEOSA-N	0	0	408.450	4.079	1	0	in-vitro	HIAFRN
Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1	ZINC000049073159	581094553	/nfs/dbraw/zinc/09/45/53/581094553.db2.gz	QWZQPWUWGYGVOC-UHFFFAOYSA-N	0	0	409.877	4.132	1	0	in-vivo	HIAFRN
CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c1ncnc2N	ZINC000013642797	581095365	/nfs/dbraw/zinc/09/53/65/581095365.db2.gz	XZZRFNJYLXJJCG-UHFFFAOYSA-N	0	0	423.926	4.039	1	0		HIAFRN
O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCCO)c1cc2-c1ccccc1Cl	ZINC000029127032	581098084	/nfs/dbraw/zinc/09/80/84/581098084.db2.gz	MXQJCXBZZGUBSZ-UHFFFAOYSA-N	0	0	420.852	4.087	1	0		HIAFRN
CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3ccccn3)c2c1	ZINC000045298870	581098468	/nfs/dbraw/zinc/09/84/68/581098468.db2.gz	GBCXGXUCWUJGOS-UHFFFAOYSA-N	0	0	410.430	4.103	1	0		HIAFRN
Cc1c(C(=O)Nc2ccc(F)cc2Cl)sc2nc(C)nc(N3CCOCC3)c12	ZINC000002911542	132259361	/nfs/dbraw/zinc/25/93/61/132259361.db2.gz	NUINNWWALKHADZ-UHFFFAOYSA-N	0	0	420.897	4.190	3	0		HIAFRN
O=C(Nc1ccc(C(F)(F)F)nc1)N1CCN(c2ccccc2C(F)(F)F)CC1	ZINC000028115614	132492470	/nfs/dbraw/zinc/49/24/70/132492470.db2.gz	GFAQKBFPWFDWFU-UHFFFAOYSA-N	0	0	418.341	4.473	1	0		HIAFRN
CC(C)=CCc1ccc2c(c1O)C(=O)c1c(O)cc(C)c3c1[C@@H](O2)[C@@H](C(C)(C)O)CO3	ZINC000003652687	560189280	/nfs/dbraw/zinc/18/92/80/560189280.db2.gz	MYJGUMZTENHAAQ-OWJWWREXSA-N	0	0	424.493	4.359	3	0	in-vitro	HIAFRN
COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)[C@H](O)C3)ccc2c1C=CC(C)(C)O2	ZINC000003978499	560192552	/nfs/dbraw/zinc/19/25/52/560192552.db2.gz	RMVZECFNOTWEKD-JOCHJYFZSA-N	0	0	424.493	4.085	3	0	in-vitro	HIAFRN
CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@H](C(C)(C)O)O2	ZINC000014585978	571712427	/nfs/dbraw/zinc/71/24/27/571712427.db2.gz	AVIZABGQXBMRCJ-SUMWQHHRSA-N	0	0	422.477	4.469	1	0	endogenous,in-man	HIAFRN
Cc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1c(F)cccc1F	ZINC000049792638	581092922	/nfs/dbraw/zinc/09/29/22/581092922.db2.gz	WKKWZABEIJVJBW-UHFFFAOYSA-N	0	0	421.407	4.087	1	0		HIAFRN
OCCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1	ZINC000049113425	581101886	/nfs/dbraw/zinc/10/18/86/581101886.db2.gz	ZWJVWQRDPFBRFW-VWLOTQADSA-N	0	0	418.445	4.296	1	0		HIAFRN
CC(=O)O[C@@H]1C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C=C1C	ZINC000095912713	291261112	/nfs/dbraw/zinc/26/11/12/291261112.db2.gz	XLXAJOASBOPLDJ-APTBEKPVSA-N	0	0	416.514	4.003	1	0	biogenic,in-vitro	HIAFRN
CC[C@@H](O)c1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(C/C=C/c1ccccc1)[C@H](O)C3	ZINC000085593562	291263275	/nfs/dbraw/zinc/26/32/75/291263275.db2.gz	VDUTYPQENGHNNX-JQZMJCINSA-N	0	0	422.477	4.100	1	0	biogenic,in-vitro	HIAFRN
COc1cc([C@@H]2O[C@H](c3cc4c(c(OC)c3)OCO4)[C@@H](C)[C@@H]2C)cc2c1OCO2	ZINC000018283989	291265030	/nfs/dbraw/zinc/26/50/30/291265030.db2.gz	ISBKEYQPAWAMRF-HKKFXGGESA-N	0	0	400.427	4.246	1	0	biogenic,in-vitro	HIAFRN
COc1cc(NS(C)(=O)=O)ccc1N1Cc2c[nH]c3ccc4nc(C)cc1c4c23	ZINC000001863793	132248235	/nfs/dbraw/zinc/24/82/35/132248235.db2.gz	RPKKUKMXWWWVIB-UHFFFAOYSA-N	0	0	408.483	4.056	1	0		HIAFRN
Cc1cn(C[C@@](O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)cc(C)c1=O	ZINC000034802056	581092497	/nfs/dbraw/zinc/09/24/97/581092497.db2.gz	IHRJBJXTYVYEES-NRFANRHFSA-N	0	0	409.448	4.061	1	0		HIAFRN
CC(=O)N1CCCC[C@H]1C(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1	ZINC000028572126	581096538	/nfs/dbraw/zinc/09/65/38/581096538.db2.gz	SUWUWYNHAIZHCH-NRFANRHFSA-N	0	0	415.497	4.227	1	0		HIAFRN
CN1C2=NC3(CCCC3)CN2c2nc(CC3CCCC3)n(Cc3ccccc3)c2C1=O	ZINC000013763688	581098825	/nfs/dbraw/zinc/09/88/25/581098825.db2.gz	RMBOGQJRGCGRGT-UHFFFAOYSA-N	0	0	417.557	4.239	1	0		HIAFRN
C/C=C(\C)C(=O)OC/C(=C/C)C(=O)O/C(=C/C)c1cc(OC)c(OC)c(OC)c1	ZINC000095919231	291260436	/nfs/dbraw/zinc/26/04/36/291260436.db2.gz	IVVZNECQJNOXTP-ZAVOMQMLSA-N	0	0	404.459	4.072	1	0	biogenic,in-vitro	HIAFRN
COc1cc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H](C)[C@@H]2C)cc2c1OCO2	ZINC000084154666	291265016	/nfs/dbraw/zinc/26/50/16/291265016.db2.gz	JRKSCKPVDJGMNY-RNOWOOBNSA-N	0	0	402.443	4.232	1	0	biogenic,in-vitro	HIAFRN
Cc1ccc(C)c(N2CCN(c3nc4ccccc4c(=O)n3Cc3ccccc3)CC2)c1	ZINC000004924303	132294642	/nfs/dbraw/zinc/29/46/42/132294642.db2.gz	DFJZVOWOHIBWTF-UHFFFAOYSA-N	0	0	424.548	4.388	3	0	aggregator	HIAFRN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccccc3F)[C@@H]21	ZINC000002293301	537023937	/nfs/dbraw/zinc/02/39/37/537023937.db2.gz	YPSKZGMRNRCURI-NRFANRHFSA-N	0	0	404.397	4.162	3	0		HIAFRN
CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@@H](C(C)(C)O)O2	ZINC000014585975	571712356	/nfs/dbraw/zinc/71/23/56/571712356.db2.gz	AVIZABGQXBMRCJ-GUYCJALGSA-N	0	0	422.477	4.469	1	0	endogenous,in-man	HIAFRN
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccccc3F)[C@H]21	ZINC000002293300	537024410	/nfs/dbraw/zinc/02/44/10/537024410.db2.gz	YPSKZGMRNRCURI-OAQYLSRUSA-N	0	0	404.397	4.162	3	0		HIAFRN
C[C@H]1c2cc(Cc3ccccc3)c(-c3ccccc3)n2CCN1Cc1cnc(N)nc1N	ZINC000013520537	581095180	/nfs/dbraw/zinc/09/51/80/581095180.db2.gz	BYYHQKXHHYWFBF-SFHVURJKSA-N	0	0	424.552	4.277	1	0		HIAFRN
O=C(SCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccccc1	ZINC000027300808	581102258	/nfs/dbraw/zinc/10/22/58/581102258.db2.gz	DQEFPMAYIWMEDM-DYXWJJEUSA-N	0	0	415.580	4.121	1	0		HIAFRN
O=S(=O)(c1c2cc(Cl)ccc2[nH]c1C1=N[C@H]2CCCC[C@@H]2N1)c1ccccc1	ZINC000006581582	581102286	/nfs/dbraw/zinc/10/22/86/581102286.db2.gz	UAYFIOZDCOFZEF-ROUUACIJSA-N	0	0	413.930	4.315	1	0		HIAFRN
CC(C)(O)[C@@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4	ZINC000059587098	291261908	/nfs/dbraw/zinc/26/19/08/291261908.db2.gz	NDXZXKHTJXCZRB-JOCHJYFZSA-N	0	0	422.433	4.260	1	0	biogenic,in-vitro	HIAFRN
Cc1csc(N2CCN(c3cc4[nH]c(-c5ccncc5)nc4cc3Cl)CC2)n1	ZINC000012470792	132361003	/nfs/dbraw/zinc/36/10/03/132361003.db2.gz	UQARHRUZVFJDBS-UHFFFAOYSA-N	0	0	410.934	4.370	3	0		HIAFRN
CC(C)=CCc1ccc2c(c1O)C(=O)c1c(O)cc(C)c3c1[C@@H](O2)[C@H](C(C)(C)O)CO3	ZINC000003652684	560189300	/nfs/dbraw/zinc/18/93/00/560189300.db2.gz	MYJGUMZTENHAAQ-MYYSRTQBSA-N	0	0	424.493	4.359	3	0	in-vitro	HIAFRN
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3CO)sc2c1	ZINC000026276916	581092847	/nfs/dbraw/zinc/09/28/47/581092847.db2.gz	BZYZDQJLCCLWKI-CHWSQXEVSA-N	0	0	415.902	4.077	1	0		HIAFRN
CC1(C)OC(=O)C(Oc2ccc3sccc3c2)=C1c1ccc(S(C)(=O)=O)cc1	ZINC000003814524	581093732	/nfs/dbraw/zinc/09/37/32/581093732.db2.gz	GJJZKGZYUTXFMK-UHFFFAOYSA-N	0	0	414.504	4.430	1	0		HIAFRN
CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1	ZINC000028827236	581096493	/nfs/dbraw/zinc/09/64/93/581096493.db2.gz	AAZUAUBSXQGDCG-QHCPKHFHSA-N	0	0	415.459	4.251	1	0		HIAFRN
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1	ZINC000040867130	581100064	/nfs/dbraw/zinc/10/00/64/581100064.db2.gz	UABIVDZNEVHSRY-UHFFFAOYSA-N	0	0	401.797	4.010	1	0		HIAFRN
COc1cc(Nc2ncc3ccn(-c4ccnc(Cl)c4)c3n2)cc(OC)c1OC	ZINC000036348672	581100320	/nfs/dbraw/zinc/10/03/20/581100320.db2.gz	YNUMQFGEJSNYKB-UHFFFAOYSA-N	0	0	411.849	4.238	1	0		HIAFRN
O=C(c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000013493092	581101156	/nfs/dbraw/zinc/10/11/56/581101156.db2.gz	AFXANIIGPDJVPQ-QHCPKHFHSA-N	0	0	410.429	4.002	1	0		HIAFRN
CO[C@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)C[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]23C)[C@H](OC)O1	ZINC000036444463	291264721	/nfs/dbraw/zinc/26/47/21/291264721.db2.gz	YCGYYZXBHVNOIX-VBKRYCECSA-N	0	0	424.578	4.444	1	0	biogenic,in-vitro	HIAFRN
Cc1ccc(NC(=O)C2(NS(=O)(=O)c3cccc4cccnc43)CCCCC2)cc1	ZINC000020377569	525019883	/nfs/dbraw/zinc/01/98/83/525019883.db2.gz	BVOFVPMQLOIUSR-UHFFFAOYSA-N	0	0	423.538	4.163	1	0		HIAFRN
COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC	ZINC000005999005	560204178	/nfs/dbraw/zinc/20/41/78/560204178.db2.gz	YCCPYTPBHUIHGW-HOTGVXAUSA-N	0	0	404.459	4.331	1	0	in-vitro	HIAFRN
CCNc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1	ZINC000005843617	581095840	/nfs/dbraw/zinc/09/58/40/581095840.db2.gz	IXGCBTOXTADCJH-UHFFFAOYSA-N	0	0	401.470	4.354	1	0		HIAFRN
CC(=O)N1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1	ZINC000028570289	581096496	/nfs/dbraw/zinc/09/64/96/581096496.db2.gz	CCZSCWIBOWLLIO-UHFFFAOYSA-N	0	0	415.497	4.084	1	0		HIAFRN
Nc1nc(N)c(F)c(-c2nc(-c3ccncc3)c(-c3cc4ccccc4o3)[nH]2)c1F	ZINC000012365502	581098498	/nfs/dbraw/zinc/09/84/98/581098498.db2.gz	XIFPQQYHCBDVIB-UHFFFAOYSA-N	0	0	404.380	4.390	1	0		HIAFRN
CCC/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094950	717140923	/nfs/dbraw/zinc/14/09/23/717140923.db2.gz	CPHHQDCIGLXPCO-IQMGOBOOSA-O	0	0	412.591	4.083	1	0	in-vitro	HIAFRN
CCC/C=C\C/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000096094953	717140954	/nfs/dbraw/zinc/14/09/54/717140954.db2.gz	CPHHQDCIGLXPCO-IMMUWJHFSA-O	0	0	412.591	4.083	1	0	in-vitro	HIAFRN
CCCCC[C@H]1C=C[C@H](CCCCC[C@H](C(=O)[O-])[C@H](O)C[C@H](CO)C[NH2+]C)CC1	ZINC000085492890	291262917	/nfs/dbraw/zinc/26/29/17/291262917.db2.gz	RFXLKVTYRRYTBK-XZCBWCRCSA-N	0	0	411.627	4.379	1	0	biogenic,in-vitro	HIAFRN
COc1ccc(C2=CN3CCC[C@H]3C=C2c2cc(O)c(OC)c(OC)c2)cc1OC	ZINC000073292548	291266323	/nfs/dbraw/zinc/26/63/23/291266323.db2.gz	ZFICSRNQVIMLDY-KRWDZBQOSA-N	0	0	409.482	4.329	1	0	biogenic,in-vitro	HIAFRN
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3c1ccc(F)c(F)c1	ZINC000001658805	132247373	/nfs/dbraw/zinc/24/73/73/132247373.db2.gz	WCGGUWAZMWJGMN-UHFFFAOYSA-N	0	0	408.455	4.389	1	0		HIAFRN
O=C1c2ccccc2N(CCCc2ccccc2)S(=O)(=O)N1Cc1ccccc1	ZINC000006579327	132311802	/nfs/dbraw/zinc/31/18/02/132311802.db2.gz	HOFRPGULQNRBTJ-UHFFFAOYSA-N	0	0	406.507	4.027	1	0		HIAFRN
COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1-c1cc(=O)c(OC)c(C)o1	ZINC000014618437	291265602	/nfs/dbraw/zinc/26/56/02/291265602.db2.gz	GVWXIXXSXKCKKX-UHFFFAOYSA-N	0	0	420.417	4.414	1	0	biogenic,in-vitro	HIAFRN
Cn1c2ccccc2c2c(c1=O)C=C[C@@H]1[C@H]2c2c(c3ccccc3n(C)c2=O)OC1(C)C	ZINC000014588133	291268920	/nfs/dbraw/zinc/26/89/20/291268920.db2.gz	DDSKJOGDKJUJHO-XMSQKQJNSA-N	0	0	424.500	4.336	1	0	biogenic,in-vitro	HIAFRN
CC[C@@H](C)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccn3)nn21	ZINC000028525337	581097525	/nfs/dbraw/zinc/09/75/25/581097525.db2.gz	WSUOIQJLCOZSMB-MRXNPFEDSA-N	0	0	424.508	4.371	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2nc(NCc3ccsc3)cc(C(F)(F)F)n2)cc1	ZINC000029132479	581099615	/nfs/dbraw/zinc/09/96/15/581099615.db2.gz	RCOODISMOULOJD-UHFFFAOYSA-N	0	0	413.446	4.240	1	0		HIAFRN
CS(=O)(=O)c1ccc(-c2nc(NC[C@H]3CC=CCC3)cc(C(F)(F)F)n2)cc1	ZINC000029131892	581100055	/nfs/dbraw/zinc/10/00/55/581100055.db2.gz	UOXFFAVXHZCBJI-ZDUSSCGKSA-N	0	0	411.449	4.334	1	0		HIAFRN
COc1cc(Nc2ncc3ccn(-c4cnccc4Cl)c3n2)cc(OC)c1OC	ZINC000036348614	581100257	/nfs/dbraw/zinc/10/02/57/581100257.db2.gz	VIWLBRASFIPLFN-UHFFFAOYSA-N	0	0	411.849	4.238	1	0		HIAFRN