smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCN(c2ccc(Cl)cc2)CC1	ZINC000002273777	132251209	/nfs/dbraw/zinc/25/12/09/132251209.db2.gz	KWHBADABMCUFTJ-OCOZRVBESA-N	-1	3	411.893	4.819	50	10		HJCAHM
O=C1c2ccccc2N[C@@H](c2cc(Cl)ccc2[O-])N1c1ccc2c(c1)OCCO2	ZINC000012631920	132365496	/nfs/dbraw/zinc/36/54/96/132365496.db2.gz	TVEMTFIBDVGACO-OAQYLSRUSA-N	-1	3	408.841	4.588	50	10		HJCAHM
O=C(Cc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1c([O-])ccc2ccccc21	ZINC000001197184	557238277	/nfs/dbraw/zinc/23/82/77/557238277.db2.gz	YHPSUOVLLYQOHM-RUZDIDTESA-N	-1	3	412.445	4.902	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCC2)c1[O-]	ZINC000004646204	558985161	/nfs/dbraw/zinc/98/51/61/558985161.db2.gz	LHGKFYKFKRVSGQ-UHFFFAOYSA-N	-1	3	406.507	4.934	50	10		HJCAHM
CCc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@H](c3ccccc3[O-])C2)cc1	ZINC000004729818	558986317	/nfs/dbraw/zinc/98/63/17/558986317.db2.gz	PSPFXYWBSZBGCC-UKILVPOCSA-N	-1	3	414.505	4.964	50	10		HJCAHM
O=c1c(C=Nc2cccc(Cl)c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000100424592	559135148	/nfs/dbraw/zinc/13/51/48/559135148.db2.gz	DXQDTIFDZNFFQI-XSFVSMFZSA-N	-1	3	418.840	4.995	50	10		HJCAHM
[O-]c1ccccc1CN(Cc1ccco1)C[C@H](O)COc1cc(Cl)ccc1Cl	ZINC000002626799	568789433	/nfs/dbraw/zinc/78/94/33/568789433.db2.gz	ONRBXXSMQNRJMC-KRWDZBQOSA-N	-1	3	422.308	4.734	50	10		HJCAHM
COc1ccc(-c2coc3c(ccc([O-])c3CN3CCCC[C@H]3C)c2=O)cc1OC	ZINC000004062485	568881760	/nfs/dbraw/zinc/88/17/60/568881760.db2.gz	ZTIUJVGTIDNYBB-OAHLLOKOSA-N	-1	3	409.482	4.557	50	10	biogenic	HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCC[C@@H]2C)c1[O-]	ZINC000004247253	568953498	/nfs/dbraw/zinc/95/34/98/568953498.db2.gz	HSECWTLJMNNWOK-HNNXBMFYSA-N	-1	3	417.509	4.979	50	10		HJCAHM
[O-]c1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cccc(Cl)c2)N1	ZINC000053364907	569027703	/nfs/dbraw/zinc/02/77/03/569027703.db2.gz	WDLUCWSLDYCMIZ-WMZHIEFXSA-N	-1	3	406.869	4.997	50	10		HJCAHM
COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1OC	ZINC000006721604	569099188	/nfs/dbraw/zinc/09/91/88/569099188.db2.gz	MGKQUIHTWCNHTR-CYFREDJKSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)S1	ZINC000009762532	571284681	/nfs/dbraw/zinc/28/46/81/571284681.db2.gz	MPLHKYXCVUTXNT-CXUHLZMHSA-N	-1	3	421.305	4.679	50	10		HJCAHM
CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(O)c([O-])c(Cl)c2)cc1	ZINC000007363629	132324057	/nfs/dbraw/zinc/32/40/57/132324057.db2.gz	KMPZCOMFFSUTSG-NRFANRHFSA-N	-1	3	410.857	4.921	50	10		HJCAHM
COc1ccc([C@@H](NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000009504622	557536305	/nfs/dbraw/zinc/53/63/05/557536305.db2.gz	MOVXTSAXGOKBPZ-HXUWFJFHSA-N	-1	3	419.868	4.517	50	10		HJCAHM
COc1cccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCC(C)CC3)c2=O)c1	ZINC000023114506	559012653	/nfs/dbraw/zinc/01/26/53/559012653.db2.gz	ZNZXCUIOZSWCLV-UHFFFAOYSA-N	-1	3	409.482	4.840	50	10	biogenic	HJCAHM
COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000020070619	568587397	/nfs/dbraw/zinc/58/73/97/568587397.db2.gz	SUOBMCFWHAVBOM-YKSBVNFPSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CC1CCN(Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)CC1	ZINC000008691789	571102322	/nfs/dbraw/zinc/10/23/22/571102322.db2.gz	DFAHROFUJXBBLE-UHFFFAOYSA-N	-1	3	421.522	4.589	50	10		HJCAHM
COc1ccc([C@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2[O-])cc1OC	ZINC000004755277	557593593	/nfs/dbraw/zinc/59/35/93/557593593.db2.gz	LOYXKFMCNYZVQD-QFIPXVFZSA-N	-1	3	401.466	4.863	50	10		HJCAHM
CCOc1cccc([C@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2[O-])c1O	ZINC000005102111	557635994	/nfs/dbraw/zinc/63/59/94/557635994.db2.gz	HJOYWNZTRJUEOI-QFIPXVFZSA-N	-1	3	401.466	4.950	50	10		HJCAHM
COC(=O)c1ccc([C@@H]2N=C(c3ccc(C)cc3)C[C@H](c3ccccc3[O-])N2)cc1	ZINC000004730036	558986710	/nfs/dbraw/zinc/98/67/10/558986710.db2.gz	NOKLAYQUEAPRHR-ISKFKSNPSA-N	-1	3	400.478	4.710	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccccn1	ZINC000102907301	560835122	/nfs/dbraw/zinc/83/51/22/560835122.db2.gz	UFBLTLQFLXZCOC-RXVVDRJESA-N	-1	3	422.282	4.792	50	10		HJCAHM
COc1cc(C=C2SC(Nc3ccc(C)cc3)=NC2=O)cc(Br)c1[O-]	ZINC000024925978	568514348	/nfs/dbraw/zinc/51/43/48/568514348.db2.gz	DKZSOUXAIRFHPI-DHDCSXOGSA-N	-1	3	419.300	4.554	50	10		HJCAHM
COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1	ZINC000020070614	568587363	/nfs/dbraw/zinc/58/73/63/568587363.db2.gz	IIXHCSCBHJQSNW-YKSBVNFPSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)S1	ZINC000013940185	569423266	/nfs/dbraw/zinc/42/32/66/569423266.db2.gz	IEFJIRGIEKCHIL-MFOYZWKCSA-N	-1	3	421.305	4.679	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)S1	ZINC000008951843	571180811	/nfs/dbraw/zinc/18/08/11/571180811.db2.gz	LQYHWCLAFWJJST-MFOYZWKCSA-N	-1	3	421.305	4.679	50	10		HJCAHM
CCOc1cccc([C@@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2[O-])c1O	ZINC000005102114	557635952	/nfs/dbraw/zinc/63/59/52/557635952.db2.gz	HJOYWNZTRJUEOI-JOCHJYFZSA-N	-1	3	401.466	4.950	50	10		HJCAHM
COc1ccc2ccc([O-])c([C@@H](c3ccc(C(F)(F)F)cc3)N3CCOCC3)c2c1	ZINC000025571503	558644089	/nfs/dbraw/zinc/64/40/89/558644089.db2.gz	LTCLAVKNXNCOSS-JOCHJYFZSA-N	-1	3	417.427	4.994	50	10		HJCAHM
Cc1ccc([C@@H](NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000002921475	558779789	/nfs/dbraw/zinc/77/97/89/558779789.db2.gz	IXSVERHGAIMVET-HXUWFJFHSA-N	-1	3	403.869	4.817	50	10	biogenic	HJCAHM
CCc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3ccccc3[O-])C2)cc1	ZINC000004729819	558986333	/nfs/dbraw/zinc/98/63/33/558986333.db2.gz	PSPFXYWBSZBGCC-NOZRDPDXSA-N	-1	3	414.505	4.964	50	10		HJCAHM
CCOC(=O)/C=C(\C)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cc(Cl)ccc1[O-]	ZINC000080325284	560541878	/nfs/dbraw/zinc/54/18/78/560541878.db2.gz	PLQIWNVEZRJDAZ-YFPIXMDGSA-N	-1	3	402.853	4.803	50	10		HJCAHM
CCCCC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1[O-]	ZINC000002921295	568816835	/nfs/dbraw/zinc/81/68/35/568816835.db2.gz	WPJVNLFZYVRZIX-FQEVSTJZSA-N	-1	3	412.873	4.718	50	10		HJCAHM
COc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1OC	ZINC000020070625	524131468	/nfs/dbraw/zinc/13/14/68/524131468.db2.gz	MGKQUIHTWCNHTR-DVECYGJZSA-N	-1	3	402.450	4.652	50	10		HJCAHM
C[C@@H]1CCC[C@H](C)N1Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc21	ZINC000013768312	558867414	/nfs/dbraw/zinc/86/74/14/558867414.db2.gz	RSYYLZFWVUFPHU-IYBDPMFKSA-N	-1	3	421.493	4.700	50	10		HJCAHM
[O-]c1ccccc1C1=NN(c2nc(-c3ccc(F)cc3)cs2)[C@](O)(C(F)(F)F)C1	ZINC000016949283	559087238	/nfs/dbraw/zinc/08/72/38/559087238.db2.gz	JDXHZPHCCGFKOT-GOSISDBHSA-N	-1	3	423.391	4.520	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccncc1	ZINC000102005932	560852319	/nfs/dbraw/zinc/85/23/19/560852319.db2.gz	INSFHKDIONCDKT-RXVVDRJESA-N	-1	3	422.282	4.792	50	10		HJCAHM
CCOc1cc(Br)cc(C=C2SC(Nc3ccccc3)=NC2=O)c1[O-]	ZINC000015989730	569025312	/nfs/dbraw/zinc/02/53/12/569025312.db2.gz	DSBUFQAVAXLXMZ-DHDCSXOGSA-N	-1	3	419.300	4.636	50	10		HJCAHM
O=C1N=C(Nc2ccccc2Cl)SC1=Cc1cc(Br)ccc1[O-]	ZINC000002053577	569072431	/nfs/dbraw/zinc/07/24/31/569072431.db2.gz	DLEOUHZSYMGORM-ZSOIEALJSA-N	-1	3	409.692	4.891	50	10		HJCAHM
O=c1c2ccc([O-])c(CN3CCCC3)c2occ1-c1ccc(Br)cc1	ZINC000020358905	527462506	/nfs/dbraw/zinc/46/25/06/527462506.db2.gz	YTEZWXJGGUWRQA-UHFFFAOYSA-N	-1	3	400.272	4.524	50	10		HJCAHM
CC(C)C(=O)N(c1ccc(F)cc1)C1CCN(Cc2cc(Cl)ccc2[O-])CC1	ZINC000034683525	557386611	/nfs/dbraw/zinc/38/66/11/557386611.db2.gz	HEUDDPLACUPPQS-UHFFFAOYSA-N	-1	3	404.913	4.838	50	10		HJCAHM
Cc1cc2nc(-c3cc([N-]S(=O)(=O)c4ccccc4)cc(C)c3O)oc2cc1C	ZINC000012951083	558488118	/nfs/dbraw/zinc/48/81/18/558488118.db2.gz	UMAWYAJFIORIAE-UHFFFAOYSA-N	-1	3	408.479	4.926	50	10		HJCAHM
CCc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3ccccc3[O-])C2)cc1	ZINC000004729820	558986486	/nfs/dbraw/zinc/98/64/86/558986486.db2.gz	PSPFXYWBSZBGCC-ILBGXUMGSA-N	-1	3	414.505	4.964	50	10		HJCAHM
COC(=O)c1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3[O-])N2)cc1	ZINC000004730033	558986699	/nfs/dbraw/zinc/98/66/99/558986699.db2.gz	NOKLAYQUEAPRHR-UPVQGACJSA-N	-1	3	400.478	4.710	50	10		HJCAHM
CCOc1ccccc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2[O-])N1	ZINC000058138823	568890556	/nfs/dbraw/zinc/89/05/56/568890556.db2.gz	RIKUAEPJWNFOBV-NBGIEHNGSA-N	-1	3	416.477	4.742	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccncc1	ZINC000009597233	569325080	/nfs/dbraw/zinc/32/50/80/569325080.db2.gz	INSFHKDIONCDKT-WIYYLYMNSA-N	-1	3	422.282	4.792	50	10		HJCAHM
O=C(CSc1nc2ccccc2s1)NCc1cc(Cl)c2cccnc2c1[O-]	ZINC000041107895	527065054	/nfs/dbraw/zinc/06/50/54/527065054.db2.gz	CMLNXKCISDDDEQ-UHFFFAOYSA-N	-1	3	415.927	4.612	50	10		HJCAHM
O=C1/C(=C/c2cc(Br)ccc2[O-])SC(=S)N1CCc1ccccc1	ZINC000001167493	557221889	/nfs/dbraw/zinc/22/18/89/557221889.db2.gz	IOIUDJNTKOGHPX-WJDWOHSUSA-N	-1	3	420.353	4.599	50	10		HJCAHM
COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C(=O)c2ccc(C)cc2)cc1OC	ZINC000005041334	557628656	/nfs/dbraw/zinc/62/86/56/557628656.db2.gz	JESPJKLHTPFJQN-OAQYLSRUSA-N	-1	3	416.477	4.709	50	10		HJCAHM
COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3[O-])SC2=S)cc1	ZINC000004509728	558623290	/nfs/dbraw/zinc/62/32/90/558623290.db2.gz	IVZMRXWQDQYLRU-OQLLNIDSSA-N	-1	3	422.325	4.569	50	10		HJCAHM
CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c([O-])c(OC)c1	ZINC000015010989	558700347	/nfs/dbraw/zinc/70/03/47/558700347.db2.gz	DSCZULPEOTUPDS-GDNBJRDFSA-N	-1	3	415.287	4.750	50	10		HJCAHM
CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2ccccc2Cl)C1=O	ZINC000005024320	559229897	/nfs/dbraw/zinc/22/98/97/559229897.db2.gz	MQEKZZUNGRTOPB-YMGXUNRSSA-N	-1	3	414.939	4.833	50	10		HJCAHM
COc1cccc2c1O[C@@H](CCSC)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000103562945	560843288	/nfs/dbraw/zinc/84/32/88/560843288.db2.gz	URJKMDOWLHJHCP-LPHOPBHVSA-N	-1	3	404.919	4.677	50	10		HJCAHM
CCCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000000801092	568484323	/nfs/dbraw/zinc/48/43/23/568484323.db2.gz	XJWSHMLACZWDDN-FQEVSTJZSA-N	-1	3	414.889	4.617	50	10		HJCAHM
COc1cccc2c1O[C@@H](c1ccccn1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000226963882	568698829	/nfs/dbraw/zinc/69/88/29/568698829.db2.gz	GAQUWELBUQSRHR-AVRDEDQJSA-N	-1	3	407.857	4.692	50	10		HJCAHM
O=C1/C(=C/c2cc(Br)ccc2[O-])SC(=S)N1Cc1ccccc1	ZINC000001508488	568930609	/nfs/dbraw/zinc/93/06/09/568930609.db2.gz	BGNGRPCCSCVZDM-DHDCSXOGSA-N	-1	3	406.326	4.556	50	10		HJCAHM
COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1	ZINC000006721599	569099142	/nfs/dbraw/zinc/09/91/42/569099142.db2.gz	IIXHCSCBHJQSNW-GBXCKJPGSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc([O-])c(CN3CCOCC3)c21	ZINC000019794008	569430090	/nfs/dbraw/zinc/43/00/90/569430090.db2.gz	ULPDRRBMLLBVBD-UHFFFAOYSA-N	-1	3	422.525	4.656	50	10		HJCAHM
CC(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1	ZINC000009260624	571243862	/nfs/dbraw/zinc/24/38/62/571243862.db2.gz	KXOCWAPNDQCWAE-DEOSSOPVSA-N	-1	3	422.488	4.943	50	10		HJCAHM
COc1cccc2c1O[C@H](c1ccccn1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000009422795	571257480	/nfs/dbraw/zinc/25/74/80/571257480.db2.gz	GAQUWELBUQSRHR-XMSQKQJNSA-N	-1	3	407.857	4.692	50	10		HJCAHM
O=C(Cc1ccccc1)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])ccc2ccccc21	ZINC000001197143	557238222	/nfs/dbraw/zinc/23/82/22/557238222.db2.gz	OCPQVUDYHPDDRE-RUZDIDTESA-N	-1	3	412.445	4.902	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OCc2cccc3ccccc32)S1	ZINC000006158700	557692192	/nfs/dbraw/zinc/69/21/92/557692192.db2.gz	WBIODUWVVYKGOE-BKUYFWCQSA-N	-1	3	402.475	4.525	50	10		HJCAHM
CCN1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2[O-])CC1	ZINC000021673375	568737024	/nfs/dbraw/zinc/73/70/24/568737024.db2.gz	NGAPBLRRJSKIRT-OAQYLSRUSA-N	-1	3	415.459	4.686	50	10		HJCAHM
CCOc1cc(Br)cc(/C=C2\SC(c3ccccc3)=NC2=O)c1[O-]	ZINC000058982302	568880021	/nfs/dbraw/zinc/88/00/21/568880021.db2.gz	YMOWUZBGGFNRPW-DHDCSXOGSA-N	-1	3	404.285	4.615	50	10		HJCAHM
CCOc1cc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])ccc1OC	ZINC000002977138	557433474	/nfs/dbraw/zinc/43/34/74/557433474.db2.gz	PLRFBBRMHMMKRH-JOCHJYFZSA-N	-1	3	401.466	4.944	50	10		HJCAHM
Cc1ccc([C@H](NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000002921472	558779727	/nfs/dbraw/zinc/77/97/27/558779727.db2.gz	IXSVERHGAIMVET-FQEVSTJZSA-N	-1	3	403.869	4.817	50	10	biogenic	HJCAHM
CCOc1ccc(-c2cnc(NCc3cc(Cl)ccc3[O-])n2CCOC)cc1	ZINC000004679109	558890095	/nfs/dbraw/zinc/89/00/95/558890095.db2.gz	SJNMKUGBNPGWAH-UHFFFAOYSA-N	-1	3	401.894	4.566	50	10		HJCAHM
Cc1cc([N-]S(=O)(=O)c2ccccc2)cc(-c2nc3cc(Cl)ccc3o2)c1O	ZINC000009421807	560759003	/nfs/dbraw/zinc/75/90/03/560759003.db2.gz	VBHVFUWNOYTVOA-UHFFFAOYSA-N	-1	3	414.870	4.963	50	10		HJCAHM
C[C@@H]1CCC[C@@H](C)N1Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc21	ZINC000020358372	568600520	/nfs/dbraw/zinc/60/05/20/568600520.db2.gz	RSYYLZFWVUFPHU-HZPDHXFCSA-N	-1	3	421.493	4.700	50	10		HJCAHM
CCOc1ccccc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2[O-])N1	ZINC000058138825	568890495	/nfs/dbraw/zinc/89/04/95/568890495.db2.gz	RIKUAEPJWNFOBV-CJFMBICVSA-N	-1	3	416.477	4.742	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccccn1	ZINC000010215243	571296954	/nfs/dbraw/zinc/29/69/54/571296954.db2.gz	UFBLTLQFLXZCOC-GHTZIAJQSA-N	-1	3	422.282	4.792	50	10		HJCAHM
CCOc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc(Br)c1[O-]	ZINC000001083503	557176198	/nfs/dbraw/zinc/17/61/98/557176198.db2.gz	YGBRJASYINBHGZ-GDNBJRDFSA-N	-1	3	404.285	4.615	50	10		HJCAHM
COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C(=O)c2ccc(C)cc2)cc1OC	ZINC000005041333	557628362	/nfs/dbraw/zinc/62/83/62/557628362.db2.gz	JESPJKLHTPFJQN-NRFANRHFSA-N	-1	3	416.477	4.709	50	10		HJCAHM
COc1ccc([C@@H](Nc2cccc(C)n2)c2ccc3cccnc3c2[O-])c(OC)c1	ZINC000005799006	557675226	/nfs/dbraw/zinc/67/52/26/557675226.db2.gz	QCTSMVYNGPICEG-HSZRJFAPSA-N	-1	3	401.466	4.863	50	10		HJCAHM
CN1CCN([C@@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2[O-])CC1	ZINC000021486950	558439457	/nfs/dbraw/zinc/43/94/57/558439457.db2.gz	YOFLBLOFOVCWEK-FQEVSTJZSA-N	-1	3	402.325	4.584	50	10		HJCAHM
COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1	ZINC000020070616	568587497	/nfs/dbraw/zinc/58/74/97/568587497.db2.gz	IIXHCSCBHJQSNW-HYBUGGRVSA-N	-1	3	402.450	4.652	50	10		HJCAHM
C[C@H]1CCC[C@H](C)N1Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc21	ZINC000020358373	568600476	/nfs/dbraw/zinc/60/04/76/568600476.db2.gz	RSYYLZFWVUFPHU-HOTGVXAUSA-N	-1	3	421.493	4.700	50	10		HJCAHM
COC(=O)c1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2[O-])cc1	ZINC000002470550	568773552	/nfs/dbraw/zinc/77/35/52/568773552.db2.gz	ZWLRRNAXOHKYIG-JOCHJYFZSA-N	-1	3	413.477	4.940	50	10		HJCAHM
CCOc1ccccc1NC(=O)CN(Cc1ccccc1[O-])[C@@H](C)c1ccccc1	ZINC000058171391	568896369	/nfs/dbraw/zinc/89/63/69/568896369.db2.gz	NVVRMUQJDMMGNK-IBGZPJMESA-N	-1	3	404.510	4.993	50	10		HJCAHM
COc1cccc(C2=N[C@H](c3ccc(F)cc3)N[C@H](c3ccc(OC)cc3[O-])C2)c1	ZINC000006174706	569017062	/nfs/dbraw/zinc/01/70/62/569017062.db2.gz	IQKAVNYLEVOKNA-UPVQGACJSA-N	-1	3	406.457	4.771	50	10		HJCAHM
COc1ccc(C2=N[C@@H](c3ccc(OC)c(OC)c3)N[C@@H](c3ccccc3[O-])C2)cc1	ZINC000053362916	569027456	/nfs/dbraw/zinc/02/74/56/569027456.db2.gz	QGZVHQOOHACNRI-PXDATVDWSA-N	-1	3	418.493	4.641	50	10		HJCAHM
COc1cccc2c1O[C@@H](c1cccnc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000006721762	569099328	/nfs/dbraw/zinc/09/93/28/569099328.db2.gz	FASNEEZZSIEOSE-GCJKJVERSA-N	-1	3	407.857	4.692	50	10		HJCAHM
COc1cccc2c1O[C@@H](c1ccncc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000006721760	569099360	/nfs/dbraw/zinc/09/93/60/569099360.db2.gz	VPLWSDJGHSBFKG-GCJKJVERSA-N	-1	3	407.857	4.692	50	10		HJCAHM
COc1cccc2c1O[C@H](c1cccnc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000169681521	569127631	/nfs/dbraw/zinc/12/76/31/569127631.db2.gz	FASNEEZZSIEOSE-PGRDOPGGSA-N	-1	3	407.857	4.692	50	10		HJCAHM
COc1cccc([C@@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2[O-])c1OC	ZINC000001168684	557222498	/nfs/dbraw/zinc/22/24/98/557222498.db2.gz	DZMFHJPABQQSBW-QFIPXVFZSA-N	-1	3	401.466	4.863	50	10		HJCAHM
O=C(Cc1ccccc1)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])ccc2ccccc21	ZINC000001197141	557238322	/nfs/dbraw/zinc/23/83/22/557238322.db2.gz	OCPQVUDYHPDDRE-VWLOTQADSA-N	-1	3	412.445	4.902	50	10		HJCAHM
O=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C(c2ccc(Cl)cc2)N1c1ccc([O-])cc1	ZINC000002982510	557435793	/nfs/dbraw/zinc/43/57/93/557435793.db2.gz	STAVCKJUZJHUBO-CPNJWEJPSA-N	-1	3	419.824	4.788	50	10		HJCAHM
CCOc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Br)c1[O-]	ZINC000015016745	558702473	/nfs/dbraw/zinc/70/24/73/558702473.db2.gz	ULQISRFUZCJJGB-YBEGLDIGSA-N	-1	3	418.312	4.923	50	10		HJCAHM
[O-]c1ccccc1C1=NN(c2nc(-c3ccc(F)cc3)cs2)[C@@](O)(C(F)(F)F)C1	ZINC000016949280	559087215	/nfs/dbraw/zinc/08/72/15/559087215.db2.gz	JDXHZPHCCGFKOT-SFHVURJKSA-N	-1	3	423.391	4.520	50	10		HJCAHM
CSCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3[O-])=NN21	ZINC000020070769	568587429	/nfs/dbraw/zinc/58/74/29/568587429.db2.gz	RYDDNYWIHNPELM-VQIMIIECSA-N	-1	3	419.344	4.777	50	10		HJCAHM
COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2CN2CCC[C@H](C)C2)c1=O	ZINC000020390964	568603972	/nfs/dbraw/zinc/60/39/72/568603972.db2.gz	FOBSXTKJJGZMJG-HNNXBMFYSA-N	-1	3	409.482	4.840	50	10	biogenic	HJCAHM
[O-]c1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(Cl)c2)N1	ZINC000053364909	569027709	/nfs/dbraw/zinc/02/77/09/569027709.db2.gz	WDLUCWSLDYCMIZ-XXBNENTESA-N	-1	3	406.869	4.997	50	10		HJCAHM
COc1ccc([C@@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2[O-])cc1	ZINC000000801017	557084932	/nfs/dbraw/zinc/08/49/32/557084932.db2.gz	RFCCQJJHFAITGH-XMMPIXPASA-N	-1	3	412.489	4.787	50	10		HJCAHM
CC(C)c1csc(-c2csc(S(=O)(=O)[N-]Cc3ccc(N(C)C)cc3)c2)n1	ZINC000033297732	559047590	/nfs/dbraw/zinc/04/75/90/559047590.db2.gz	JOQWTNBQSMEFGD-UHFFFAOYSA-N	-1	3	421.613	4.540	50	10		HJCAHM
COc1ccc(-c2coc3c(ccc([O-])c3CN3CCCCCC3)c2=O)cc1OC	ZINC000020393040	568604063	/nfs/dbraw/zinc/60/40/63/568604063.db2.gz	GJUWSNBVQPTYNS-UHFFFAOYSA-N	-1	3	409.482	4.559	50	10	biogenic	HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCC2)c1[O-]	ZINC000001306423	568913512	/nfs/dbraw/zinc/91/35/12/568913512.db2.gz	SGIKCUFLVAPASB-UHFFFAOYSA-N	-1	3	403.482	4.590	50	10		HJCAHM
[O-]c1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cccc(Cl)c2)N1	ZINC000053364905	569027689	/nfs/dbraw/zinc/02/76/89/569027689.db2.gz	WDLUCWSLDYCMIZ-AUSIDOKSSA-N	-1	3	406.869	4.997	50	10		HJCAHM
COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1OC	ZINC000006721597	569099221	/nfs/dbraw/zinc/09/92/21/569099221.db2.gz	DPPJXEMSWAXRDO-YADARESESA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1cccc2c1O[C@@H](CCSC)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000006721714	569099367	/nfs/dbraw/zinc/09/93/67/569099367.db2.gz	URJKMDOWLHJHCP-APWZRJJASA-N	-1	3	404.919	4.677	50	10		HJCAHM
COc1ccccc1[C@H](NC(=O)COc1ccccc1)c1c([O-])ccc2ccccc21	ZINC000002979843	557435168	/nfs/dbraw/zinc/43/51/68/557435168.db2.gz	NDJJBEZDTMCNPM-SANMLTNESA-N	-1	3	413.473	4.839	50	10		HJCAHM
[O-]c1ccc(Br)cc1CN1CCN(Cc2cccc3ccccc32)CC1	ZINC000019792297	558282991	/nfs/dbraw/zinc/28/29/91/558282991.db2.gz	NVQVFTGUTIPQLR-UHFFFAOYSA-N	-1	3	411.343	4.626	50	10		HJCAHM
COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1	ZINC000020070964	568587450	/nfs/dbraw/zinc/58/74/50/568587450.db2.gz	WOJBCNJNCYJYOP-HYBUGGRVSA-N	-1	3	402.450	4.652	50	10		HJCAHM
O=c1c2ccc([O-])c(CN3CCCCC3)c2occ1-c1ccc(Br)cc1	ZINC000020357750	568600200	/nfs/dbraw/zinc/60/02/00/568600200.db2.gz	HXCWKEAVTVPGAA-UHFFFAOYSA-N	-1	3	414.299	4.914	50	10		HJCAHM
COc1ccc(C2=N[C@@H](c3ccc(OC)c(OC)c3)N[C@H](c3ccccc3[O-])C2)cc1	ZINC000053362918	569027495	/nfs/dbraw/zinc/02/74/95/569027495.db2.gz	QGZVHQOOHACNRI-SQJMNOBHSA-N	-1	3	418.493	4.641	50	10		HJCAHM
CCOc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc(Cl)c1[O-]	ZINC000001157539	557215373	/nfs/dbraw/zinc/21/53/73/557215373.db2.gz	IRLXZZNAROHQIB-ATVHPVEESA-N	-1	3	419.955	4.888	50	10		HJCAHM
COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Br)c1[O-]	ZINC000001191082	557236372	/nfs/dbraw/zinc/23/63/72/557236372.db2.gz	VKKVAIXESHZFDL-DHDCSXOGSA-N	-1	3	404.285	4.533	50	10		HJCAHM
COc1ccc2ccc([O-])c([C@H](c3ccc(C(F)(F)F)cc3)N3CCOCC3)c2c1	ZINC000025571499	558644116	/nfs/dbraw/zinc/64/41/16/558644116.db2.gz	LTCLAVKNXNCOSS-QFIPXVFZSA-N	-1	3	417.427	4.994	50	10		HJCAHM
COc1ccc(-n2c(C)cc(C(=O)CSc3n[n-]c(-c4cccs4)n3)c2C)cc1	ZINC000002637068	568792376	/nfs/dbraw/zinc/79/23/76/568792376.db2.gz	QGDWHSPEXFQJPG-UHFFFAOYSA-N	-1	3	424.551	4.924	50	10		HJCAHM
CCOc1ccccc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2[O-])N1	ZINC000058138821	568890573	/nfs/dbraw/zinc/89/05/73/568890573.db2.gz	RIKUAEPJWNFOBV-CPJSRVTESA-N	-1	3	416.477	4.742	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCCC2)c1[O-]	ZINC000001241470	568907949	/nfs/dbraw/zinc/90/79/49/568907949.db2.gz	CAGZESXMZCPUMT-UHFFFAOYSA-N	-1	3	417.509	4.980	50	10		HJCAHM
CC(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1	ZINC000010434001	571302695	/nfs/dbraw/zinc/30/26/95/571302695.db2.gz	KXOCWAPNDQCWAE-XMMPIXPASA-N	-1	3	422.488	4.943	50	10		HJCAHM
COc1ccc([C@H]2CC(c3ccc(OC)cc3[O-])=NN2C(=O)c2ccc(C)cc2)cc1	ZINC000001279120	557253265	/nfs/dbraw/zinc/25/32/65/557253265.db2.gz	JUJRBATUGXIUJM-HSZRJFAPSA-N	-1	3	416.477	4.709	50	10		HJCAHM
COc1ccccc1[C@@H](NC(=O)COc1ccccc1)c1c([O-])ccc2ccccc21	ZINC000002979844	557435145	/nfs/dbraw/zinc/43/51/45/557435145.db2.gz	NDJJBEZDTMCNPM-AREMUKBSSA-N	-1	3	413.473	4.839	50	10		HJCAHM
O=C1/C(=C\c2cc(Br)ccc2[O-])SC(=S)N1Cc1ccccc1	ZINC000015011915	558700784	/nfs/dbraw/zinc/70/07/84/558700784.db2.gz	BGNGRPCCSCVZDM-OQLLNIDSSA-N	-1	3	406.326	4.556	50	10		HJCAHM
O=C([N-]N1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccccc1Cl	ZINC000013573575	558844819	/nfs/dbraw/zinc/84/48/19/558844819.db2.gz	OTFJHRKKWAXNFO-ZROIWOOFSA-N	-1	3	409.319	4.540	50	10		HJCAHM
CCN1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2[O-])CC1	ZINC000021673371	568737031	/nfs/dbraw/zinc/73/70/31/568737031.db2.gz	NGAPBLRRJSKIRT-NRFANRHFSA-N	-1	3	415.459	4.686	50	10		HJCAHM
Cc1ccc(C)n1-c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000003997654	568931871	/nfs/dbraw/zinc/93/18/71/568931871.db2.gz	DJRFYXMPPZVVLW-UHFFFAOYSA-N	-1	3	405.317	4.657	50	10		HJCAHM
COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N[C@H](c3ccccc3[O-])C2)cc1	ZINC000053362922	569027448	/nfs/dbraw/zinc/02/74/48/569027448.db2.gz	QGZVHQOOHACNRI-OFVILXPXSA-N	-1	3	418.493	4.641	50	10		HJCAHM
COc1cc(C=C2SC(Nc3ccc(C)cc3)=NC2=O)cc(Br)c1[O-]	ZINC000102989296	569042300	/nfs/dbraw/zinc/04/23/00/569042300.db2.gz	DKZSOUXAIRFHPI-OQLLNIDSSA-N	-1	3	419.300	4.554	50	10		HJCAHM
COc1ccc(CN(C)Cc2cc(Cl)c3ccccc3c2[O-])c(OC)c1OC	ZINC000013073724	569056419	/nfs/dbraw/zinc/05/64/19/569056419.db2.gz	CJOXGOLWRCERMQ-UHFFFAOYSA-N	-1	3	401.890	4.857	50	10		HJCAHM
COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)c2=O)cc1OC	ZINC000020231842	569064333	/nfs/dbraw/zinc/06/43/33/569064333.db2.gz	IINMZGISHVSUFF-HNNXBMFYSA-N	-1	3	423.509	4.866	50	10	biogenic	HJCAHM
CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2[O-])C1=O	ZINC000009030155	571212358	/nfs/dbraw/zinc/21/23/58/571212358.db2.gz	UQCPZUBZIDZRIH-FQHLDWHWSA-N	-1	3	424.547	4.569	50	10		HJCAHM
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(-c3c(O)ccc4ccccc43)c2)cc1	ZINC000001154977	557213564	/nfs/dbraw/zinc/21/35/64/557213564.db2.gz	UNMFYVOWHVAHIY-UHFFFAOYSA-N	-1	3	421.474	4.727	50	10		HJCAHM
COc1ccc([C@@H]2CC(c3ccc(OC)cc3[O-])=NN2C(=O)c2ccc(C)cc2)cc1	ZINC000001279121	557253615	/nfs/dbraw/zinc/25/36/15/557253615.db2.gz	JUJRBATUGXIUJM-QHCPKHFHSA-N	-1	3	416.477	4.709	50	10		HJCAHM
COc1ccc([C@H](NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000009504619	557536372	/nfs/dbraw/zinc/53/63/72/557536372.db2.gz	MOVXTSAXGOKBPZ-FQEVSTJZSA-N	-1	3	419.868	4.517	50	10		HJCAHM
O=S(=O)([N-]c1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccccc1	ZINC000008396941	557786070	/nfs/dbraw/zinc/78/60/70/557786070.db2.gz	QNCXLJHWIBYWBM-UHFFFAOYSA-N	-1	3	414.533	4.954	50	10		HJCAHM
COc1cccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000020071025	568587337	/nfs/dbraw/zinc/58/73/37/568587337.db2.gz	BWOWNKXDIBORRK-HYBUGGRVSA-N	-1	3	402.450	4.652	50	10		HJCAHM
[O-]c1ccccc1CN(Cc1ccco1)C[C@@H](O)COc1cc(Cl)ccc1Cl	ZINC000002626801	568789504	/nfs/dbraw/zinc/78/95/04/568789504.db2.gz	ONRBXXSMQNRJMC-QGZVFWFLSA-N	-1	3	422.308	4.734	50	10		HJCAHM
COc1ccc(OC)c([C@@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3[O-])N2)c1	ZINC000058138133	568890359	/nfs/dbraw/zinc/89/03/59/568890359.db2.gz	DJQREQKKJUYHLH-WIOPSUGQSA-N	-1	3	402.494	4.940	50	10		HJCAHM
COc1ccc2ccc([O-])c(CN(C)CC(=O)Nc3ccccc3C(F)(F)F)c2c1	ZINC000008280020	568987327	/nfs/dbraw/zinc/98/73/27/568987327.db2.gz	MIZOKZFSDDJHPA-UHFFFAOYSA-N	-1	3	418.415	4.643	50	10		HJCAHM
[O-]c1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(Cl)c2)N1	ZINC000053364910	569027718	/nfs/dbraw/zinc/02/77/18/569027718.db2.gz	WDLUCWSLDYCMIZ-CVDCTZTESA-N	-1	3	406.869	4.997	50	10		HJCAHM
O=C([N-]N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1ccccc1Cl	ZINC000001737999	569041686	/nfs/dbraw/zinc/04/16/86/569041686.db2.gz	WQGBPOGHXQQNCK-ZROIWOOFSA-N	-1	3	409.319	4.540	50	10		HJCAHM
COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000006721602	569099204	/nfs/dbraw/zinc/09/92/04/569099204.db2.gz	SUOBMCFWHAVBOM-RDPSFJRHSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)cc2)S1	ZINC000001146449	557208134	/nfs/dbraw/zinc/20/81/34/557208134.db2.gz	CPYOUKIEOGIQNJ-BKUYFWCQSA-N	-1	3	402.475	4.525	50	10		HJCAHM
COC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c(O)c(C(C)C)c2)cc1	ZINC000001155886	557213799	/nfs/dbraw/zinc/21/37/99/557213799.db2.gz	GOLTWQZNGGRCST-UHFFFAOYSA-N	-1	3	406.504	4.618	50	10		HJCAHM
Cc1oc2c(ccc([O-])c2CN2CCCC2)c(=O)c1-c1ccc(Br)cc1	ZINC000005194613	559291737	/nfs/dbraw/zinc/29/17/37/559291737.db2.gz	GRMNPIMXTDZORK-UHFFFAOYSA-N	-1	3	414.299	4.832	50	10		HJCAHM
CSCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3[O-])=NN21	ZINC000020070766	568587343	/nfs/dbraw/zinc/58/73/43/568587343.db2.gz	RYDDNYWIHNPELM-APWZRJJASA-N	-1	3	419.344	4.777	50	10		HJCAHM
C/C(=C\C(C)(C)O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1[O-]	ZINC000080325276	568601692	/nfs/dbraw/zinc/60/16/92/568601692.db2.gz	IRXSLUBFQMMKPQ-JKIKYLSZSA-N	-1	3	415.331	4.981	50	10		HJCAHM
O=c1[nH]c(N2N=C(c3ccccc3)C[C@@H]2c2cc(Br)ccc2[O-])cs1	ZINC000096338461	568736673	/nfs/dbraw/zinc/73/66/73/568736673.db2.gz	OTSMBXSSUIILAD-OAHLLOKOSA-N	-1	3	416.300	4.571	50	10		HJCAHM
[O-]c1ccccc1CN(Cc1ccco1)C[C@@H](O)COc1ccc(Cl)cc1Cl	ZINC000003425880	568900449	/nfs/dbraw/zinc/90/04/49/568900449.db2.gz	CZBLHLGOEJTEML-QGZVFWFLSA-N	-1	3	422.308	4.734	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(CC)CC)c1[O-]	ZINC000004247239	568953596	/nfs/dbraw/zinc/95/35/96/568953596.db2.gz	OOOGEFSNZZKCGR-UHFFFAOYSA-N	-1	3	419.525	4.765	50	10		HJCAHM
O=C(c1ccc(Br)s1)c1coc2ccc([O-])c(CN3CCCC3)c12	ZINC000253404010	569051438	/nfs/dbraw/zinc/05/14/38/569051438.db2.gz	HOZJOOXPFLWNQE-UHFFFAOYSA-N	-1	3	406.301	4.789	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccco1	ZINC000010215260	571296998	/nfs/dbraw/zinc/29/69/98/571296998.db2.gz	WPPRXYCTQGAEQO-OXJNMPFZSA-N	-1	3	411.255	4.990	50	10		HJCAHM
O=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C(c2ccc(Cl)cc2)N1c1ccc([O-])cc1	ZINC000002982511	557777297	/nfs/dbraw/zinc/77/72/97/557777297.db2.gz	STAVCKJUZJHUBO-UYRXBGFRSA-N	-1	3	419.824	4.788	50	10		HJCAHM
COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1	ZINC000020070961	568587484	/nfs/dbraw/zinc/58/74/84/568587484.db2.gz	WOJBCNJNCYJYOP-YKSBVNFPSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CCN(CC)Cc1c([O-])c(C[NH+](CC)CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12	ZINC000001156039	568774977	/nfs/dbraw/zinc/77/49/77/568774977.db2.gz	UHPLPJITZWJBQY-UHFFFAOYSA-N	-1	3	424.541	4.555	50	10	biogenic	HJCAHM
COc1cccc2c1O[C@H](c1ccncc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000006721759	569099325	/nfs/dbraw/zinc/09/93/25/569099325.db2.gz	VPLWSDJGHSBFKG-XMSQKQJNSA-N	-1	3	407.857	4.692	50	10		HJCAHM
COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1	ZINC000006721732	569099343	/nfs/dbraw/zinc/09/93/43/569099343.db2.gz	WOJBCNJNCYJYOP-RDPSFJRHSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1OC	ZINC000020070609	525270844	/nfs/dbraw/zinc/27/08/44/525270844.db2.gz	DPPJXEMSWAXRDO-DVECYGJZSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1cc(C2Nc3cccc4cccc(c43)N2)cc(I)c1[O-]	ZINC000002999217	568836673	/nfs/dbraw/zinc/83/66/73/568836673.db2.gz	IYHHODWMNSBWMC-UHFFFAOYSA-N	-1	3	418.234	4.695	50	10		HJCAHM
COc1cccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000006721734	569099312	/nfs/dbraw/zinc/09/93/12/569099312.db2.gz	BWOWNKXDIBORRK-RDPSFJRHSA-N	-1	3	402.450	4.652	50	10		HJCAHM
Cc1oc2ccc([O-])c(CN3CCOCC3)c2c1C(=O)Nc1ccc(C(C)C)cc1	ZINC000019794000	569430078	/nfs/dbraw/zinc/43/00/78/569430078.db2.gz	YNLLCPVRPKTHGT-UHFFFAOYSA-N	-1	3	408.498	4.655	50	10		HJCAHM
CCOC(=O)c1[n-]c2ccc(Cl)cc2c1/N=N/N1CCN(c2ccccc2)CC1	ZINC000002261045	132250845	/nfs/dbraw/zinc/25/08/45/132250845.db2.gz	IVMWKLJUUAYXEL-OCOZRVBESA-N	-1	3	411.893	4.819	50	10		HJCAHM
CCc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@H](c3ccccc3[O-])C2)cc1	ZINC000004729817	558986320	/nfs/dbraw/zinc/98/63/20/558986320.db2.gz	PSPFXYWBSZBGCC-ZCYQVOJMSA-N	-1	3	414.505	4.964	50	10		HJCAHM
COc1cccc2c1O[C@H](CCSC)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000020070934	568587349	/nfs/dbraw/zinc/58/73/49/568587349.db2.gz	URJKMDOWLHJHCP-QFBILLFUSA-N	-1	3	404.919	4.677	50	10		HJCAHM
CSCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3[O-])=NN21	ZINC000020070759	568587392	/nfs/dbraw/zinc/58/73/92/568587392.db2.gz	RYDDNYWIHNPELM-LPHOPBHVSA-N	-1	3	419.344	4.777	50	10		HJCAHM
CCN(CC)Cc1c([O-])ccc2c(=O)c(-c3ccc(Br)cc3)coc21	ZINC000020357755	568600192	/nfs/dbraw/zinc/60/01/92/568600192.db2.gz	XRIGGVSAUXEEKO-UHFFFAOYSA-N	-1	3	402.288	4.770	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2)c1[O-]	ZINC000001108057	568770292	/nfs/dbraw/zinc/77/02/92/568770292.db2.gz	UJTCQZSPPOXRBL-UHFFFAOYSA-N	-1	3	417.509	4.601	50	10		HJCAHM
COC(=O)c1ccc([C@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2[O-])cc1	ZINC000002470546	568773582	/nfs/dbraw/zinc/77/35/82/568773582.db2.gz	ZWLRRNAXOHKYIG-QFIPXVFZSA-N	-1	3	413.477	4.940	50	10		HJCAHM
COc1ccc(-c2cc(=O)c3c(ccc([O-])c3CN(C)Cc3ccccc3)o2)cc1	ZINC000001321154	568914438	/nfs/dbraw/zinc/91/44/38/568914438.db2.gz	YXMVZNCUHKKFII-UHFFFAOYSA-N	-1	3	401.462	4.806	50	10		HJCAHM
CSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)[n-]1)C(=O)c1ccccc1-3	ZINC000040382576	526218536	/nfs/dbraw/zinc/21/85/36/526218536.db2.gz	VNFMYMJCYLZYIV-UHFFFAOYSA-N	-1	3	405.866	4.572	50	10		HJCAHM
[O-]c1c([C@H](Nc2ccccn2)c2ccc3c(c2)OCO3)cc(Cl)c2cccnc12	ZINC000002868467	557413564	/nfs/dbraw/zinc/41/35/64/557413564.db2.gz	AWFIIRZAMKULBC-HXUWFJFHSA-N	-1	3	405.841	4.919	50	10		HJCAHM
COc1ccc([C@H](Nc2cccc(C)n2)c2ccc3cccnc3c2[O-])c(OC)c1	ZINC000005799002	557675112	/nfs/dbraw/zinc/67/51/12/557675112.db2.gz	QCTSMVYNGPICEG-QHCPKHFHSA-N	-1	3	401.466	4.863	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@H]2c1ccncc1	ZINC000102005934	560807255	/nfs/dbraw/zinc/80/72/55/560807255.db2.gz	INSFHKDIONCDKT-NQIIRXRSSA-N	-1	3	422.282	4.792	50	10		HJCAHM
C/C(=C\C(C)(C)O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1[O-]	ZINC000080325263	568601866	/nfs/dbraw/zinc/60/18/66/568601866.db2.gz	IRXSLUBFQMMKPQ-KQDNUWKFSA-N	-1	3	415.331	4.981	50	10		HJCAHM
COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2CN2CCC[C@@H](C)C2)c1=O	ZINC000020390960	568603991	/nfs/dbraw/zinc/60/39/91/568603991.db2.gz	FOBSXTKJJGZMJG-OAHLLOKOSA-N	-1	3	409.482	4.840	50	10	biogenic	HJCAHM
COc1ccccc1[C@@H](NC(=O)c1cccnc1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000015821768	569010694	/nfs/dbraw/zinc/01/06/94/569010694.db2.gz	CWQRAWGQWUDFJL-HXUWFJFHSA-N	-1	3	419.868	4.517	50	10	biogenic	HJCAHM
COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1OC	ZINC000006721598	569099180	/nfs/dbraw/zinc/09/91/80/569099180.db2.gz	DPPJXEMSWAXRDO-CYFREDJKSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1cccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000006721733	569099301	/nfs/dbraw/zinc/09/93/01/569099301.db2.gz	BWOWNKXDIBORRK-GBXCKJPGSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1cccc2c1O[C@H](c1ccncc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000169681519	569127621	/nfs/dbraw/zinc/12/76/21/569127621.db2.gz	VPLWSDJGHSBFKG-PGRDOPGGSA-N	-1	3	407.857	4.692	50	10		HJCAHM
COc1cccc2c1O[C@@H](c1ccncc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000169681518	569127665	/nfs/dbraw/zinc/12/76/65/569127665.db2.gz	VPLWSDJGHSBFKG-AVRDEDQJSA-N	-1	3	407.857	4.692	50	10		HJCAHM
CCOc1ccccc1Oc1coc2c(ccc([O-])c2CN2CCC(C)CC2)c1=O	ZINC000020444458	558363755	/nfs/dbraw/zinc/36/37/55/558363755.db2.gz	VDXYPUVIFBCTCY-UHFFFAOYSA-N	-1	3	409.482	4.922	50	10		HJCAHM
O=C([N-]N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1ccccc1Cl	ZINC000033342899	558767208	/nfs/dbraw/zinc/76/72/08/558767208.db2.gz	WQGBPOGHXQQNCK-NTEUORMPSA-N	-1	3	409.319	4.540	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccco1	ZINC000102907306	560835090	/nfs/dbraw/zinc/83/50/90/560835090.db2.gz	WPPRXYCTQGAEQO-JXFKEZNVSA-N	-1	3	411.255	4.990	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@H]2c1ccco1	ZINC000102907309	560835145	/nfs/dbraw/zinc/83/51/45/560835145.db2.gz	WPPRXYCTQGAEQO-UZLBHIALSA-N	-1	3	411.255	4.990	50	10		HJCAHM
COc1cccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000020071022	568587315	/nfs/dbraw/zinc/58/73/15/568587315.db2.gz	BWOWNKXDIBORRK-YKSBVNFPSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1OC	ZINC000020070611	568587368	/nfs/dbraw/zinc/58/73/68/568587368.db2.gz	DPPJXEMSWAXRDO-NTKDMRAZSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CCCC4)c3oc2C(F)(F)F)cc1	ZINC000020438388	568607238	/nfs/dbraw/zinc/60/72/38/568607238.db2.gz	LZPPKIICRKXGFM-UHFFFAOYSA-N	-1	3	419.399	4.789	50	10		HJCAHM
COc1ccc(OC)c([C@H]2N=C(c3ccc(C)cc3)C[C@H](c3ccccc3[O-])N2)c1	ZINC000058138142	568890193	/nfs/dbraw/zinc/89/01/93/568890193.db2.gz	DJQREQKKJUYHLH-RDGATRHJSA-N	-1	3	402.494	4.940	50	10		HJCAHM
COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1	ZINC000006721731	569099362	/nfs/dbraw/zinc/09/93/62/569099362.db2.gz	WOJBCNJNCYJYOP-GBXCKJPGSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1ccc([C@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2[O-])cc1	ZINC000000801016	557084936	/nfs/dbraw/zinc/08/49/36/557084936.db2.gz	RFCCQJJHFAITGH-DEOSSOPVSA-N	-1	3	412.489	4.787	50	10		HJCAHM
COc1ccc([C@@H](NC(=O)COc2ccccc2)c2c([O-])ccc3ccccc32)cc1	ZINC000022238469	558471442	/nfs/dbraw/zinc/47/14/42/558471442.db2.gz	JGOWDMPJIABMQS-AREMUKBSSA-N	-1	3	413.473	4.839	50	10		HJCAHM
Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccc([N+](=O)[O-])cc1Br	ZINC000100367679	559134483	/nfs/dbraw/zinc/13/44/83/559134483.db2.gz	BQRFQDDTVTXLFX-GXDHUFHOSA-N	-1	3	417.288	4.877	50	10		HJCAHM
COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1OC	ZINC000020070627	568587406	/nfs/dbraw/zinc/58/74/06/568587406.db2.gz	MGKQUIHTWCNHTR-NTKDMRAZSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N[C@@H](c3ccccc3[O-])C2)cc1	ZINC000053362920	569027473	/nfs/dbraw/zinc/02/74/73/569027473.db2.gz	QGZVHQOOHACNRI-BWKNWUBXSA-N	-1	3	418.493	4.641	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(Cl)cc2)S1	ZINC000008951806	571180827	/nfs/dbraw/zinc/18/08/27/571180827.db2.gz	VXIBLCVIGYUNIL-MFOYZWKCSA-N	-1	3	421.305	4.679	50	10		HJCAHM
O=C1c2ccccc2N[C@H](c2cc(Cl)ccc2[O-])N1c1ccc2c(c1)OCCO2	ZINC000012631923	132365484	/nfs/dbraw/zinc/36/54/84/132365484.db2.gz	TVEMTFIBDVGACO-NRFANRHFSA-N	-1	3	408.841	4.588	50	10		HJCAHM
COc1ccc(OC)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000020070622	524918573	/nfs/dbraw/zinc/91/85/73/524918573.db2.gz	SUOBMCFWHAVBOM-HYBUGGRVSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC[C@H](C)C2)c1[O-]	ZINC000001308554	557254992	/nfs/dbraw/zinc/25/49/92/557254992.db2.gz	IZHHXDOFPJSZLO-HNNXBMFYSA-N	-1	3	417.509	4.836	50	10		HJCAHM
[O-]c1c([C@@H](Nc2ccccn2)c2ccc3c(c2)OCO3)cc(Cl)c2cccnc12	ZINC000002868466	557413585	/nfs/dbraw/zinc/41/35/85/557413585.db2.gz	AWFIIRZAMKULBC-FQEVSTJZSA-N	-1	3	405.841	4.919	50	10		HJCAHM
COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCC(C)CC3)c2=O)cc1OC	ZINC000020411674	568605439	/nfs/dbraw/zinc/60/54/39/568605439.db2.gz	GVDOWTXYHZFDNZ-UHFFFAOYSA-N	-1	3	423.509	4.723	50	10	biogenic	HJCAHM
CCOc1ccccc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2[O-])N1	ZINC000058138824	568890469	/nfs/dbraw/zinc/89/04/69/568890469.db2.gz	RIKUAEPJWNFOBV-NLFFAJNJSA-N	-1	3	416.477	4.742	50	10		HJCAHM
COc1cccc2c1O[C@@H](c1ccccn1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000009422796	571257453	/nfs/dbraw/zinc/25/74/53/571257453.db2.gz	GAQUWELBUQSRHR-GCJKJVERSA-N	-1	3	407.857	4.692	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@@H]2c1cccnc1	ZINC000010215235	571296968	/nfs/dbraw/zinc/29/69/68/571296968.db2.gz	ZQQMNRDIMDNTPA-WIYYLYMNSA-N	-1	3	422.282	4.792	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@@H]2c1cccnc1	ZINC000010215231	571297007	/nfs/dbraw/zinc/29/70/07/571297007.db2.gz	ZQQMNRDIMDNTPA-GHTZIAJQSA-N	-1	3	422.282	4.792	50	10		HJCAHM
CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cc(O)c([O-])c(Cl)c2)cc1	ZINC000007363625	132324066	/nfs/dbraw/zinc/32/40/66/132324066.db2.gz	KMPZCOMFFSUTSG-OAQYLSRUSA-N	-1	3	410.857	4.921	50	10		HJCAHM
COc1cccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCCCCC3)c2=O)c1	ZINC000020357542	526240284	/nfs/dbraw/zinc/24/02/84/526240284.db2.gz	WMYXFEJICCSYOE-UHFFFAOYSA-N	-1	3	409.482	4.984	50	10	biogenic	HJCAHM
COc1ccc([C@H](NC(=O)COc2ccccc2)c2c([O-])ccc3ccccc32)cc1	ZINC000022238470	558471484	/nfs/dbraw/zinc/47/14/84/558471484.db2.gz	JGOWDMPJIABMQS-SANMLTNESA-N	-1	3	413.473	4.839	50	10		HJCAHM
Nc1oc2c(ccc([O-])c2CN2CCCCCC2)c(=O)c1-c1nc2ccccc2s1	ZINC000019682105	558956812	/nfs/dbraw/zinc/95/68/12/558956812.db2.gz	ZMHXYKHSAGVCPK-UHFFFAOYSA-N	-1	3	421.522	4.734	50	10		HJCAHM
COc1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCC(C)CC3)c2=O)cc1	ZINC000023114507	559012613	/nfs/dbraw/zinc/01/26/13/559012613.db2.gz	ZDDTWWHVFJOQFH-UHFFFAOYSA-N	-1	3	409.482	4.840	50	10	biogenic	HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@H]2c1ccccn1	ZINC000102907303	560835137	/nfs/dbraw/zinc/83/51/37/560835137.db2.gz	UFBLTLQFLXZCOC-NQIIRXRSSA-N	-1	3	422.282	4.792	50	10		HJCAHM
CCOc1cc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc(Br)c1[O-]	ZINC000000649771	568457677	/nfs/dbraw/zinc/45/76/77/568457677.db2.gz	ULQISRFUZCJJGB-MHWRWJLKSA-N	-1	3	418.312	4.923	50	10		HJCAHM
COc1cc(Br)cc(C=C2SC(Nc3cccc(C)c3)=NC2=O)c1[O-]	ZINC000024973056	568514569	/nfs/dbraw/zinc/51/45/69/568514569.db2.gz	SLBSRLNABASREY-NVNXTCNLSA-N	-1	3	419.300	4.554	50	10		HJCAHM
COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCCCCC3)c2=O)cc1OC	ZINC000020358687	568600770	/nfs/dbraw/zinc/60/07/70/568600770.db2.gz	HFHSMLHVKGDRMN-UHFFFAOYSA-N	-1	3	423.509	4.867	50	10	biogenic	HJCAHM
COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)c2=O)cc1OC	ZINC000020412485	568605484	/nfs/dbraw/zinc/60/54/84/568605484.db2.gz	KMVXTAKCDMFHMQ-HNNXBMFYSA-N	-1	3	423.509	4.723	50	10	biogenic	HJCAHM
[O-]c1ccccc1CN(Cc1ccco1)C[C@H](O)COc1ccc(Cl)cc1Cl	ZINC000003425874	568900420	/nfs/dbraw/zinc/90/04/20/568900420.db2.gz	CZBLHLGOEJTEML-KRWDZBQOSA-N	-1	3	422.308	4.734	50	10		HJCAHM
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2Cc1c([O-])ccc2ccccc21	ZINC000084773998	568959078	/nfs/dbraw/zinc/95/90/78/568959078.db2.gz	GMPJTWOPJSGBPX-UHFFFAOYSA-N	-1	3	424.566	4.529	50	10		HJCAHM
O=c1c(C=Nc2cccc(Cl)c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000013880264	558599444	/nfs/dbraw/zinc/59/94/44/558599444.db2.gz	DXQDTIFDZNFFQI-ZHZULCJRSA-N	-1	3	418.840	4.995	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1cccnc1	ZINC000102907296	560835126	/nfs/dbraw/zinc/83/51/26/560835126.db2.gz	ZQQMNRDIMDNTPA-RXVVDRJESA-N	-1	3	422.282	4.792	50	10		HJCAHM
COc1ccc(-c2coc3c(ccc([O-])c3CN3CCCC[C@@H]3C)c2=O)cc1OC	ZINC000004062490	568881670	/nfs/dbraw/zinc/88/16/70/568881670.db2.gz	ZTIUJVGTIDNYBB-HNNXBMFYSA-N	-1	3	409.482	4.557	50	10	biogenic	HJCAHM
COc1cccc2c1O[C@H](CCSC)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000006721713	569099159	/nfs/dbraw/zinc/09/91/59/569099159.db2.gz	URJKMDOWLHJHCP-VQIMIIECSA-N	-1	3	404.919	4.677	50	10		HJCAHM
COc1cccc2c1O[C@H](c1cccnc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21	ZINC000006721761	569099345	/nfs/dbraw/zinc/09/93/45/569099345.db2.gz	FASNEEZZSIEOSE-XMSQKQJNSA-N	-1	3	407.857	4.692	50	10		HJCAHM
CCN(CC)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)coc21	ZINC000019790363	569429850	/nfs/dbraw/zinc/42/98/50/569429850.db2.gz	FNCVSHIMGVRYCU-UHFFFAOYSA-N	-1	3	418.287	4.895	50	10	biogenic	HJCAHM
C[C@H]1CCCCN1Cc1c([O-])ccc2c1oc(N)c(-c1nc3ccccc3s1)c2=O	ZINC000008691788	571101999	/nfs/dbraw/zinc/10/19/99/571101999.db2.gz	CHUMOEDFCLOHDH-ZDUSSCGKSA-N	-1	3	421.522	4.732	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccco1	ZINC000010215264	571296960	/nfs/dbraw/zinc/29/69/60/571296960.db2.gz	WPPRXYCTQGAEQO-OXQOHEQNSA-N	-1	3	411.255	4.990	50	10		HJCAHM
C[C@H]1CCCN(Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)C1	ZINC000008672237	557799787	/nfs/dbraw/zinc/79/97/87/557799787.db2.gz	DODVOGUYLCMAHP-ZDUSSCGKSA-N	-1	3	421.522	4.589	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)S1	ZINC000013943548	558605345	/nfs/dbraw/zinc/60/53/45/558605345.db2.gz	LEKOWBSQTHPGKP-IUXPMGMMSA-N	-1	3	421.305	4.679	50	10		HJCAHM
COC(=O)c1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@H](c3ccccc3[O-])N2)cc1	ZINC000004730035	558986693	/nfs/dbraw/zinc/98/66/93/558986693.db2.gz	NOKLAYQUEAPRHR-VWNXMTODSA-N	-1	3	400.478	4.710	50	10		HJCAHM
COc1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCCCCC3)c2=O)cc1	ZINC000020443740	568608110	/nfs/dbraw/zinc/60/81/10/568608110.db2.gz	XXSZKTRVOOQBIE-UHFFFAOYSA-N	-1	3	409.482	4.984	50	10	biogenic	HJCAHM
COc1ccc(OC)c([C@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3[O-])N2)c1	ZINC000058138121	568890295	/nfs/dbraw/zinc/89/02/95/568890295.db2.gz	DJQREQKKJUYHLH-DHLKQENFSA-N	-1	3	402.494	4.940	50	10		HJCAHM
COc1cccc(C2=N[C@@H](c3ccc(F)cc3)N[C@H](c3ccc(OC)cc3[O-])C2)c1	ZINC000006174708	569017083	/nfs/dbraw/zinc/01/70/83/569017083.db2.gz	IQKAVNYLEVOKNA-LADGPHEKSA-N	-1	3	406.457	4.771	50	10		HJCAHM
COc1cccc(C2=N[C@H](c3ccc(F)cc3)N[C@@H](c3ccc(OC)cc3[O-])C2)c1	ZINC000006174707	569017117	/nfs/dbraw/zinc/01/71/17/569017117.db2.gz	IQKAVNYLEVOKNA-VWNXMTODSA-N	-1	3	406.457	4.771	50	10		HJCAHM
COc1cc(OC)c(N=Nc2nc[n-]c2C(=O)Nc2ccc(Cl)cc2)c(OC)c1	ZINC000006693978	569091378	/nfs/dbraw/zinc/09/13/78/569091378.db2.gz	CZOSHRHQBFIGTF-OCOZRVBESA-N	-1	3	415.837	4.757	50	10		HJCAHM
COc1cc(OC)c(N=Nc2[n-]cnc2C(=O)Nc2ccc(Cl)cc2)c(OC)c1	ZINC000006693978	569091379	/nfs/dbraw/zinc/09/13/79/569091379.db2.gz	CZOSHRHQBFIGTF-OCOZRVBESA-N	-1	3	415.837	4.757	50	10		HJCAHM
Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)Nc1ccc(C(C)C)cc1	ZINC000019794015	569430036	/nfs/dbraw/zinc/43/00/36/569430036.db2.gz	VUDMBYBVTRDPRT-UHFFFAOYSA-N	-1	3	421.541	4.570	50	10		HJCAHM
CC(=O)c1ccc(N2CCN(Cc3c4c(ccc3[O-])oc3c4CCCC3)CC2)cc1	ZINC000032932623	518351888	/nfs/dbraw/zinc/35/18/88/518351888.db2.gz	ZGQKHNRYDFKAPM-UHFFFAOYSA-N	-1	3	404.510	4.542	50	10		HJCAHM
COc1cc(Br)cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1[O-]	ZINC000000996526	557137937	/nfs/dbraw/zinc/13/79/37/557137937.db2.gz	YZQBJASSZSVUTI-NVNXTCNLSA-N	-1	3	404.285	4.533	50	10		HJCAHM
O=C(Cc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c([O-])ccc2ccccc21	ZINC000001197183	557238315	/nfs/dbraw/zinc/23/83/15/557238315.db2.gz	YHPSUOVLLYQOHM-VWLOTQADSA-N	-1	3	412.445	4.902	50	10		HJCAHM
COc1ccc([C@@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2[O-])cc1OC	ZINC000004755276	557593560	/nfs/dbraw/zinc/59/35/60/557593560.db2.gz	LOYXKFMCNYZVQD-JOCHJYFZSA-N	-1	3	401.466	4.863	50	10		HJCAHM
Cc1cc(C)c(N=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2C(F)(F)F)c(C)c1	ZINC000103901249	560844913	/nfs/dbraw/zinc/84/49/13/560844913.db2.gz	ARYUCRNQOVOHEW-MHWRWJLKSA-N	-1	3	418.375	4.781	50	10		HJCAHM
[O-]c1ccccc1CN1CCc2nc(N3CCCCC3)nc(Oc3ccccc3)c2C1	ZINC000096281847	568719086	/nfs/dbraw/zinc/71/90/86/568719086.db2.gz	FHMMHGJOXNBUOW-UHFFFAOYSA-N	-1	3	416.525	4.523	50	10		HJCAHM
COc1ccc(OC)c([C@@H]2N=C(c3ccc(C)cc3)C[C@H](c3ccccc3[O-])N2)c1	ZINC000058138149	568890205	/nfs/dbraw/zinc/89/02/05/568890205.db2.gz	DJQREQKKJUYHLH-RCZVLFRGSA-N	-1	3	402.494	4.940	50	10		HJCAHM
COc1cccc(C2=N[C@@H](c3ccc(F)cc3)N[C@@H](c3ccc(OC)cc3[O-])C2)c1	ZINC000006174709	569017112	/nfs/dbraw/zinc/01/71/12/569017112.db2.gz	IQKAVNYLEVOKNA-ISKFKSNPSA-N	-1	3	406.457	4.771	50	10		HJCAHM
COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCCC[C@H]3C)c2=O)cc1OC	ZINC000020231847	569064354	/nfs/dbraw/zinc/06/43/54/569064354.db2.gz	IINMZGISHVSUFF-OAHLLOKOSA-N	-1	3	423.509	4.866	50	10	biogenic	HJCAHM
[O-]c1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccncc1	ZINC000009597232	569325083	/nfs/dbraw/zinc/32/50/83/569325083.db2.gz	INSFHKDIONCDKT-GHTZIAJQSA-N	-1	3	422.282	4.792	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@@H]2c1ccccn1	ZINC000010215245	571297024	/nfs/dbraw/zinc/29/70/24/571297024.db2.gz	UFBLTLQFLXZCOC-WIYYLYMNSA-N	-1	3	422.282	4.792	50	10		HJCAHM
[O-]c1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1O[C@H]2c1cccnc1	ZINC000102907298	560835102	/nfs/dbraw/zinc/83/51/02/560835102.db2.gz	ZQQMNRDIMDNTPA-NQIIRXRSSA-N	-1	3	422.282	4.792	50	10		HJCAHM
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc([O-])c(O)c1O	ZINC000000632350	568456392	/nfs/dbraw/zinc/45/63/92/568456392.db2.gz	PDRLBSLCMNCBGT-UHFFFAOYSA-N	-1	3	418.474	4.836	50	10		HJCAHM
O=S(=O)([N-]c1ccc(O)c(-c2c(O)ccc3ccccc32)c1)c1ccc(F)cc1	ZINC000000781556	568475061	/nfs/dbraw/zinc/47/50/61/568475061.db2.gz	OGUSBLVIUYZNIL-UHFFFAOYSA-N	-1	3	409.438	4.858	50	10		HJCAHM
O=C(c1ccsc1)c1coc2ccc([O-])c(CN3CCN(c4ccccc4)CC3)c12	ZINC000218563554	568481774	/nfs/dbraw/zinc/48/17/74/568481774.db2.gz	UVNLHDAXWWSACF-UHFFFAOYSA-N	-1	3	418.518	4.753	50	10		HJCAHM
CCCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000000801093	568484753	/nfs/dbraw/zinc/48/47/53/568484753.db2.gz	XJWSHMLACZWDDN-HXUWFJFHSA-N	-1	3	414.889	4.617	50	10		HJCAHM
CSCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3[O-])=NN21	ZINC000020070763	568587478	/nfs/dbraw/zinc/58/74/78/568587478.db2.gz	RYDDNYWIHNPELM-QFBILLFUSA-N	-1	3	419.344	4.777	50	10		HJCAHM
COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1	ZINC000006721600	569099176	/nfs/dbraw/zinc/09/91/76/569099176.db2.gz	IIXHCSCBHJQSNW-RDPSFJRHSA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1OC	ZINC000006721603	569099239	/nfs/dbraw/zinc/09/92/39/569099239.db2.gz	MGKQUIHTWCNHTR-YADARESESA-N	-1	3	402.450	4.652	50	10		HJCAHM
COc1cccc2c1O[C@@H](c1cccnc1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000169681520	569127669	/nfs/dbraw/zinc/12/76/69/569127669.db2.gz	FASNEEZZSIEOSE-AVRDEDQJSA-N	-1	3	407.857	4.692	50	10		HJCAHM
COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3CCCC3)c2oc1C(F)(F)F	ZINC000019790368	569429819	/nfs/dbraw/zinc/42/98/19/569429819.db2.gz	ZDQICKRKULYNGS-UHFFFAOYSA-N	-1	3	419.399	4.789	50	10	biogenic	HJCAHM
Cc1cc(C)c(N=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2C(F)(F)F)c(C)c1	ZINC000008442735	557789928	/nfs/dbraw/zinc/78/99/28/557789928.db2.gz	ARYUCRNQOVOHEW-YBEGLDIGSA-N	-1	3	418.375	4.781	50	10		HJCAHM
COC(=O)c1ccc([C@@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3[O-])N2)cc1	ZINC000004730034	558986690	/nfs/dbraw/zinc/98/66/90/558986690.db2.gz	NOKLAYQUEAPRHR-LADGPHEKSA-N	-1	3	400.478	4.710	50	10		HJCAHM
CC(C)(C)c1ccc(OC(=O)c2ccc3c(c2[O-])C(=O)c2ccccc2C3=O)cc1	ZINC000004891443	559198482	/nfs/dbraw/zinc/19/84/82/559198482.db2.gz	WMIADJGQTICWHB-UHFFFAOYSA-N	-1	3	400.430	4.684	50	10		HJCAHM
CCCC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)c([O-])c(OC)c1	ZINC000100317727	560850544	/nfs/dbraw/zinc/85/05/44/560850544.db2.gz	DSCZULPEOTUPDS-XNTDXEJSSA-N	-1	3	415.287	4.750	50	10		HJCAHM
COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)c2=O)cc1OC	ZINC000020412480	568605540	/nfs/dbraw/zinc/60/55/40/568605540.db2.gz	KMVXTAKCDMFHMQ-OAHLLOKOSA-N	-1	3	423.509	4.723	50	10	biogenic	HJCAHM
Cc1cc(Br)c([O-])c(CNc2ccc(C(=O)Nc3nccs3)cc2)c1	ZINC000225642142	568659554	/nfs/dbraw/zinc/65/95/54/568659554.db2.gz	AULWVUZJZHQXQB-UHFFFAOYSA-N	-1	3	418.316	4.784	50	10		HJCAHM
COc1cccc2c1O[C@H](c1ccccn1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21	ZINC000226963891	568698905	/nfs/dbraw/zinc/69/89/05/568698905.db2.gz	GAQUWELBUQSRHR-PGRDOPGGSA-N	-1	3	407.857	4.692	50	10		HJCAHM
O=c1[nH]c(N2N=C(c3ccccc3)C[C@H]2c2cc(Br)ccc2[O-])cs1	ZINC000096338460	568736715	/nfs/dbraw/zinc/73/67/15/568736715.db2.gz	OTSMBXSSUIILAD-HNNXBMFYSA-N	-1	3	416.300	4.571	50	10		HJCAHM
O=C(c1coc2ccc([O-])c(CN3CCCC3)c12)c1ccc(Br)cc1	ZINC000218487367	568878381	/nfs/dbraw/zinc/87/83/81/568878381.db2.gz	QSYWYMSCKKTWCR-UHFFFAOYSA-N	-1	3	400.272	4.728	50	10		HJCAHM
CCOc1ccccc1NC(=O)CN(Cc1ccccc1[O-])[C@H](C)c1ccccc1	ZINC000058171392	568896242	/nfs/dbraw/zinc/89/62/42/568896242.db2.gz	NVVRMUQJDMMGNK-LJQANCHMSA-N	-1	3	404.510	4.993	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC(C)CC2)c1[O-]	ZINC000001254955	568909014	/nfs/dbraw/zinc/90/90/14/568909014.db2.gz	KINIMPMVNCSFNS-UHFFFAOYSA-N	-1	3	417.509	4.836	50	10		HJCAHM
C[C@@H]1CCCCN1Cc1c([O-])ccc2c1oc(N)c(-c1nc3ccccc3s1)c2=O	ZINC000013496648	569061572	/nfs/dbraw/zinc/06/15/72/569061572.db2.gz	CHUMOEDFCLOHDH-CYBMUJFWSA-N	-1	3	421.522	4.732	50	10		HJCAHM
COc1ccc(OC)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1	ZINC000006721601	569099243	/nfs/dbraw/zinc/09/92/43/569099243.db2.gz	SUOBMCFWHAVBOM-GBXCKJPGSA-N	-1	3	402.450	4.652	50	10		HJCAHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(Cl)c2)S1	ZINC000008983615	571205309	/nfs/dbraw/zinc/20/53/09/571205309.db2.gz	JLQJWWPECBRTPY-MFOYZWKCSA-N	-1	3	421.305	4.679	50	10		HJCAHM
COc1cc([C@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])cc(OC)c1OC	ZINC000036245370	522951812	/nfs/dbraw/zinc/95/18/12/522951812.db2.gz	QLNJTUGXNOHXNJ-NRFANRHFSA-N	-1	3	417.465	4.563	50	10		HJCAHM
CCOc1cc([C@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])ccc1OC	ZINC000000669344	557047942	/nfs/dbraw/zinc/04/79/42/557047942.db2.gz	PLRFBBRMHMMKRH-QFIPXVFZSA-N	-1	3	401.466	4.944	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCC[C@@H](C)C2)c1[O-]	ZINC000001308552	557254840	/nfs/dbraw/zinc/25/48/40/557254840.db2.gz	IZHHXDOFPJSZLO-OAHLLOKOSA-N	-1	3	417.509	4.836	50	10		HJCAHM
C[C@@H]1CCCN(Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)C1	ZINC000008672236	557799739	/nfs/dbraw/zinc/79/97/39/557799739.db2.gz	DODVOGUYLCMAHP-CYBMUJFWSA-N	-1	3	421.522	4.589	50	10		HJCAHM
Cc1ccc2oc(-c3cc(NCc4ccc(N5CCOCC5)cc4)ccc3[O-])nc2c1	ZINC000001170696	560571749	/nfs/dbraw/zinc/57/17/49/560571749.db2.gz	ARQBVFBMVHGLKI-UHFFFAOYSA-N	-1	3	415.493	4.958	50	10		HJCAHM
CCCCC(=O)N[C@H](c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1[O-]	ZINC000002921296	568816853	/nfs/dbraw/zinc/81/68/53/568816853.db2.gz	WPJVNLFZYVRZIX-HXUWFJFHSA-N	-1	3	412.873	4.718	50	10		HJCAHM
[O-]c1ccc(-c2nc3ccccc3s2)cc1CN1CCN(Cc2ccccc2)CC1	ZINC000299783096	568875258	/nfs/dbraw/zinc/87/52/58/568875258.db2.gz	GRLMXHCNXHAAMQ-UHFFFAOYSA-N	-1	3	415.562	4.987	50	10		HJCAHM
COc1cc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])cc(OC)c1OC	ZINC000036245372	522911692	/nfs/dbraw/zinc/91/16/92/522911692.db2.gz	QLNJTUGXNOHXNJ-OAQYLSRUSA-N	-1	3	417.465	4.563	50	10		HJCAHM
COc1cc(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)cc(Cl)c1[O-]	ZINC000001126154	557195313	/nfs/dbraw/zinc/19/53/13/557195313.db2.gz	PWXKTFBRUAKBDT-ATVHPVEESA-N	-1	3	419.955	4.888	50	10		HJCAHM
COc1cccc([C@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2[O-])c1OC	ZINC000001168685	557222426	/nfs/dbraw/zinc/22/24/26/557222426.db2.gz	DZMFHJPABQQSBW-JOCHJYFZSA-N	-1	3	401.466	4.863	50	10		HJCAHM
Cc1nc2cc(N=Cc3c(C)[n-]n(-c4ccc(Br)c(C)c4)c3=O)ccc2[nH]1	ZINC000020036793	558325194	/nfs/dbraw/zinc/32/51/94/558325194.db2.gz	MTINYVBCOFVANO-YBEGLDIGSA-N	-1	3	424.302	4.661	50	10		HJCAHM
Cc1nc2ccc(N=Cc3c(C)[n-]n(-c4ccc(Br)c(C)c4)c3=O)cc2[nH]1	ZINC000020036793	558325198	/nfs/dbraw/zinc/32/51/98/558325198.db2.gz	MTINYVBCOFVANO-YBEGLDIGSA-N	-1	3	424.302	4.661	50	10		HJCAHM
CN1CCN([C@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2[O-])CC1	ZINC000021486951	558439450	/nfs/dbraw/zinc/43/94/50/558439450.db2.gz	YOFLBLOFOVCWEK-HXUWFJFHSA-N	-1	3	402.325	4.584	50	10		HJCAHM
COc1cc(Br)cc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)c1[O-]	ZINC000033288788	559044357	/nfs/dbraw/zinc/04/43/57/559044357.db2.gz	YZQBJASSZSVUTI-OVCLIPMQSA-N	-1	3	404.285	4.533	50	10		HJCAHM
CCOC(=O)/C=C(\C)N1N=C(c2ccc(F)cc2)C[C@H]1c1cc(Cl)ccc1[O-]	ZINC000080325281	568601890	/nfs/dbraw/zinc/60/18/90/568601890.db2.gz	PLQIWNVEZRJDAZ-QHSLDKKCSA-N	-1	3	402.853	4.803	50	10		HJCAHM
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCC[C@H]2C)c1[O-]	ZINC000004247255	568953611	/nfs/dbraw/zinc/95/36/11/568953611.db2.gz	HSECWTLJMNNWOK-OAHLLOKOSA-N	-1	3	417.509	4.979	50	10		HJCAHM
COc1ccccc1[C@H](NC(=O)c1cccnc1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000015821772	569010731	/nfs/dbraw/zinc/01/07/31/569010731.db2.gz	CWQRAWGQWUDFJL-FQEVSTJZSA-N	-1	3	419.868	4.517	50	10	biogenic	HJCAHM