smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1cccnc1	ZINC000001107732	557180835	/nfs/dbraw/zinc/18/08/35/557180835.db2.gz	QBBOXBYUNIAYED-JYRVWZFOSA-N	-1	3	420.313	3.390	50	10		HGCAHM
Cc1ccc(NC(=S)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)c(C)c1	ZINC000004331117	558262574	/nfs/dbraw/zinc/26/25/74/558262574.db2.gz	RAUVONNZQZZXRA-UHFFFAOYSA-N	-1	3	412.567	3.002	50	10		HGCAHM
CN1CCN([C@@H](c2ccc(Br)cc2)c2cc3c(cc2[O-])OCO3)CC1	ZINC000020736012	558407950	/nfs/dbraw/zinc/40/79/50/558407950.db2.gz	SENLDFNCVBHPCU-IBGZPJMESA-N	-1	3	405.292	3.220	50	10		HGCAHM
COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)ccc2[O-])N1	ZINC000036055675	569084548	/nfs/dbraw/zinc/08/45/48/569084548.db2.gz	QQOJPRHJWOUWAY-YJBOKZPZSA-N	-1	3	401.260	3.413	50	10		HGCAHM
Cn1cccc1/C=C1/SC(=S)N([N-]C(=O)c2ccccc2Br)C1=O	ZINC000002377214	569389503	/nfs/dbraw/zinc/38/95/03/569389503.db2.gz	MEQUVIBWCCIZSW-UKTHLTGXSA-N	-1	3	422.329	3.334	50	10		HGCAHM
COc1ccc2ccc([O-])c(CN3CCN(CC(=O)N4CCCCCC4)CC3)c2c1	ZINC000022788266	558511602	/nfs/dbraw/zinc/51/16/02/558511602.db2.gz	AOUHWULWMVOYCP-UHFFFAOYSA-N	-1	3	411.546	3.074	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000013597286	558547315	/nfs/dbraw/zinc/54/73/15/558547315.db2.gz	CNCJHIBOJMQBOQ-ZROIWOOFSA-N	-1	3	403.416	3.280	50	10		HGCAHM
COc1cccc2ccc(/C=C3\SC(=S)N([N-]C(=O)c4ccncc4)C3=O)nc21	ZINC000013727767	558585207	/nfs/dbraw/zinc/58/52/07/558585207.db2.gz	JUQNWQMFKXGMKG-WJDWOHSUSA-N	-1	3	422.491	3.185	50	10		HGCAHM
Cn1c2c(cn3c2[C@@H](c2c([O-])ccc4ccccc42)Nc2ccccc2-3)c(=O)n(C)c1=O	ZINC000021787969	558949106	/nfs/dbraw/zinc/94/91/06/558949106.db2.gz	LVENSZXULKYMPR-OAQYLSRUSA-N	-1	3	424.460	3.402	50	10		HGCAHM
CC(C)C(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccccc1O	ZINC000008843926	571124621	/nfs/dbraw/zinc/12/46/21/571124621.db2.gz	ABIHXKRDVPADMM-SFHVURJKSA-N	-1	3	401.488	3.097	50	10		HGCAHM
S=C(NN=c1nc(N2CCCC2)nc(N2CCCC2)[n-]1)Nc1ccc(Cl)cc1	ZINC000010213446	571296726	/nfs/dbraw/zinc/29/67/26/571296726.db2.gz	LBIQAULXVSRSCW-UHFFFAOYSA-N	-1	3	418.958	3.039	50	10		HGCAHM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccncc1	ZINC000001162328	132239748	/nfs/dbraw/zinc/23/97/48/132239748.db2.gz	QONXNWFEAITQKM-DEDYPNTBSA-N	-1	3	400.438	3.464	50	10		HGCAHM
CCN(CC)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)cc1	ZINC000000658555	557042384	/nfs/dbraw/zinc/04/23/84/557042384.db2.gz	GGWKNYWPPNRJGA-CPNJWEJPSA-N	-1	3	410.543	3.197	50	10		HGCAHM
O=C(Nc1cccc(F)c1)c1coc(CN2CCN(Cc3ccccc3[O-])CC2)n1	ZINC000034678078	557366033	/nfs/dbraw/zinc/36/60/33/557366033.db2.gz	MKQVAHJYFAAWFS-UHFFFAOYSA-N	-1	3	410.449	3.089	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000013713255	558577354	/nfs/dbraw/zinc/57/73/54/558577354.db2.gz	OZEOIVCNXUBVHK-ZROIWOOFSA-N	-1	3	403.416	3.280	50	10		HGCAHM
COc1ccccc1-c1c(=O)c2ccc([O-])c(CNCCO)c2oc1C(F)(F)F	ZINC000057312251	568826557	/nfs/dbraw/zinc/82/65/57/568826557.db2.gz	ZRNSYEORARASLM-UHFFFAOYSA-N	-1	3	409.360	3.275	50	10		HGCAHM
O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000137914314	569048550	/nfs/dbraw/zinc/04/85/50/569048550.db2.gz	ZYLNGPQLLWQJDG-PWRODBHTSA-N	-1	3	420.396	3.288	50	10		HGCAHM
CN1CCCc2cc([C@H](C[N-]S(=O)(=O)c3cccs3)N3CCCC3)ccc21	ZINC000008799002	571120527	/nfs/dbraw/zinc/12/05/27/571120527.db2.gz	SCDGTQCCSRATMP-IBGZPJMESA-N	-1	3	405.589	3.246	50	10		HGCAHM
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccncc1	ZINC000001151417	132239347	/nfs/dbraw/zinc/23/93/47/132239347.db2.gz	WURCEJWUPVMRTI-XDHOZWIPSA-N	-1	3	404.401	3.295	50	10		HGCAHM
O=[N+]([O-])c1cccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)c1	ZINC000001217231	557246375	/nfs/dbraw/zinc/24/63/75/557246375.db2.gz	LNUDVIBPYDFDBX-UHFFFAOYSA-N	-1	3	406.280	3.381	50	10		HGCAHM
COc1ccc2[nH]cc(/C=C3\SC(=S)N([N-]C(=O)c4ccncc4)C3=O)c2c1	ZINC000013692416	558573740	/nfs/dbraw/zinc/57/37/40/558573740.db2.gz	ZMJUQRDPOQDNKH-PXNMLYILSA-N	-1	3	410.480	3.118	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000005478298	560595130	/nfs/dbraw/zinc/59/51/30/560595130.db2.gz	WRCBZVLAZJQUBW-NTOUICHMSA-N	-1	3	401.425	3.290	50	10		HGCAHM
CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)[N-]C2=NCCS2)C1=O	ZINC000005516766	560604523	/nfs/dbraw/zinc/60/45/23/560604523.db2.gz	KHTKFGRNFUHYED-DZIWGARNSA-N	-1	3	417.581	3.443	50	10		HGCAHM
CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(OC)c([O-])c(OC)c3)C2=N)S1	ZINC000005556913	560613066	/nfs/dbraw/zinc/61/30/66/560613066.db2.gz	WJRKIGDUSPWNAK-MLJXOOBISA-N	-1	3	402.476	3.465	50	10		HGCAHM
CCOc1cc([N+](=O)[O-])c(N2CCN(C(=O)c3ccccc3[O-])CC2)cc1OCC	ZINC000225511121	568645032	/nfs/dbraw/zinc/64/50/32/568645032.db2.gz	QUALGYJKXFJSJY-UHFFFAOYSA-N	-1	3	415.446	3.060	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000001476272	569000283	/nfs/dbraw/zinc/00/02/83/569000283.db2.gz	OIBKSLFUDDTYPO-ZSOIEALJSA-N	-1	3	403.416	3.280	50	10		HGCAHM
COC(=O)Cc1c(C)c2ccc([O-])c(CNCc3cccc(Cl)c3)c2oc1=O	ZINC000009485938	571262412	/nfs/dbraw/zinc/26/24/12/571262412.db2.gz	XSLLXSWDLRZDEM-UHFFFAOYSA-N	-1	3	401.846	3.466	50	10		HGCAHM
O=S(=O)(c1ccccc1F)N1CCN(Cc2c([O-])ccc3ccccc32)CC1	ZINC000022309365	558477462	/nfs/dbraw/zinc/47/74/62/558477462.db2.gz	LFRFGWCMUBXZEB-UHFFFAOYSA-N	-1	3	400.475	3.191	50	10		HGCAHM
COc1cccc2ccc(/C=C3\SC(=S)N([N-]C(=O)c4cccnc4)C3=O)nc21	ZINC000013730179	558586338	/nfs/dbraw/zinc/58/63/38/558586338.db2.gz	NZYBJLZIZHILDS-YBEGLDIGSA-N	-1	3	422.491	3.185	50	10		HGCAHM
COc1ccc2c(/C=C3\SC(=S)N([N-]C(=O)c4cccnc4)C3=O)c[nH]c2c1	ZINC000013719228	558859429	/nfs/dbraw/zinc/85/94/29/558859429.db2.gz	JFLRJJLJPXFZRG-APSNUPSMSA-N	-1	3	410.480	3.118	50	10		HGCAHM
COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccccc2OC)C1=O	ZINC000013758781	558865442	/nfs/dbraw/zinc/86/54/42/558865442.db2.gz	MJOTVQZVMNAIMJ-WJDWOHSUSA-N	-1	3	400.481	3.250	50	10		HGCAHM
Cc1cc(C(=O)COC(=O)c2ccc([O-])cc2O)c(C)n1-c1ccc2c(c1)OCO2	ZINC000003365100	568888921	/nfs/dbraw/zinc/88/89/21/568888921.db2.gz	UFQOPZAULPZLKP-UHFFFAOYSA-N	-1	3	409.394	3.274	50	10		HGCAHM
CC(C)(C)C(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1ccccc1O	ZINC000009378564	571253501	/nfs/dbraw/zinc/25/35/01/571253501.db2.gz	UOXLGQIFETZMQE-GOSISDBHSA-N	-1	3	415.515	3.488	50	10		HGCAHM
COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3[O-])C[C@@H]21	ZINC000010214474	571296910	/nfs/dbraw/zinc/29/69/10/571296910.db2.gz	SLTOZEUBXMTHIM-IBGZPJMESA-N	-1	3	407.470	3.283	50	10		HGCAHM
O=C(Cc1nc2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1cccnc1)c1cccnc1	ZINC000001588947	557274730	/nfs/dbraw/zinc/27/47/30/557274730.db2.gz	XAIIOMNIYBYLRE-UHFFFAOYSA-N	-1	3	413.393	3.179	50	10		HGCAHM
O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1C=C([O-])c1cccnc1)c1cccnc1	ZINC000001588947	557274734	/nfs/dbraw/zinc/27/47/34/557274734.db2.gz	XAIIOMNIYBYLRE-UHFFFAOYSA-N	-1	3	413.393	3.179	50	10		HGCAHM
CN1CCN([C@H](c2ccc(Br)cc2)c2cc3c(cc2[O-])OCO3)CC1	ZINC000020736015	558407933	/nfs/dbraw/zinc/40/79/33/558407933.db2.gz	SENLDFNCVBHPCU-LJQANCHMSA-N	-1	3	405.292	3.220	50	10		HGCAHM
COc1ccc2c(/C=C3\SC(=S)N([N-]C(=O)c4ccncc4)C3=O)c[nH]c2c1	ZINC000013728487	558585680	/nfs/dbraw/zinc/58/56/80/558585680.db2.gz	RGLQCHHEFUKWNK-PXNMLYILSA-N	-1	3	410.480	3.118	50	10		HGCAHM
COC(=O)c1cc2ccccc2c(CN2Cc3c(OC)ccc(OC)c3[C@H](O)C2)c1[O-]	ZINC000029539804	558716519	/nfs/dbraw/zinc/71/65/19/558716519.db2.gz	DGIVGGJBMDBSMG-LJQANCHMSA-N	-1	3	423.465	3.398	50	10		HGCAHM
COc1ccc(-c2c(=O)c3ccc([O-])c(CNCCO)c3oc2C(F)(F)F)cc1	ZINC000023127139	559015770	/nfs/dbraw/zinc/01/57/70/559015770.db2.gz	TXBXUUUGZBSFBX-UHFFFAOYSA-N	-1	3	409.360	3.275	50	10	biogenic	HGCAHM
[O-]c1ccc(Br)cc1CN1CCN(c2cc(-c3ccncc3)[nH]n2)CC1	ZINC000049421022	568450358	/nfs/dbraw/zinc/45/03/58/568450358.db2.gz	JPDUQYQEEZYYGD-UHFFFAOYSA-N	-1	3	414.307	3.262	50	10		HGCAHM
COc1ccc(-c2c(C)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)c(OC)c1	ZINC000020756097	568641486	/nfs/dbraw/zinc/64/14/86/568641486.db2.gz	ZZTQRLOAILEKFU-UHFFFAOYSA-N	-1	3	424.497	3.239	50	10	biogenic	HGCAHM
O=C1c2ccccc2N[C@H](c2cc(Cl)ccc2[O-])N1CCCN1CCOCC1	ZINC000012609186	568871550	/nfs/dbraw/zinc/87/15/50/568871550.db2.gz	OASGWFCSWKTHNJ-FQEVSTJZSA-N	-1	3	401.894	3.334	50	10		HGCAHM
COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1	ZINC000245298240	569055570	/nfs/dbraw/zinc/05/55/70/569055570.db2.gz	YSVKRYZWYMEBMB-YPAWHYETSA-N	-1	3	416.433	3.452	50	10		HGCAHM
Cc1ccc(NC(=S)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)cc1C	ZINC000004331121	558262571	/nfs/dbraw/zinc/26/25/71/558262571.db2.gz	UCARNYPOCVISJV-UHFFFAOYSA-N	-1	3	412.567	3.002	50	10		HGCAHM
O=C(NN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S)c1cccc([O-])c1	ZINC000013721472	558582338	/nfs/dbraw/zinc/58/23/38/558582338.db2.gz	AUBZXEQPDLRTSE-LICLKQGHSA-N	-1	3	407.476	3.487	50	10		HGCAHM
O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1	ZINC000013804858	558883356	/nfs/dbraw/zinc/88/33/56/558883356.db2.gz	ZYLNGPQLLWQJDG-QHAWAJNXSA-N	-1	3	420.396	3.288	50	10		HGCAHM
CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)ccc1O	ZINC000033395604	559160343	/nfs/dbraw/zinc/16/03/43/559160343.db2.gz	QQXHBOXKZZNQQS-MHWRWJLKSA-N	-1	3	416.480	3.043	50	10		HGCAHM
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)[N-]C2=NCCS2)C1=O	ZINC000016661204	569066646	/nfs/dbraw/zinc/06/66/46/569066646.db2.gz	KHTKFGRNFUHYED-CEHLPYKYSA-N	-1	3	417.581	3.443	50	10		HGCAHM
O=C(COCCc1ccccc1)N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1	ZINC000089832414	569266884	/nfs/dbraw/zinc/26/68/84/569266884.db2.gz	UXMZJAUBAASMLA-HXUWFJFHSA-N	-1	3	402.922	3.386	50	10		HGCAHM
O=C(COCCc1ccccc1)N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1	ZINC000089832416	569266927	/nfs/dbraw/zinc/26/69/27/569266927.db2.gz	UXMZJAUBAASMLA-FQEVSTJZSA-N	-1	3	402.922	3.386	50	10		HGCAHM
[O-]c1ccc(Br)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000019808890	558286149	/nfs/dbraw/zinc/28/61/49/558286149.db2.gz	RVOVMAFDZCKQOX-UHFFFAOYSA-N	-1	3	405.292	3.201	50	10		HGCAHM
O=S(=O)(c1cccc(F)c1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1	ZINC000022310051	558477403	/nfs/dbraw/zinc/47/74/03/558477403.db2.gz	NZUOLDKLXULYKD-UHFFFAOYSA-N	-1	3	400.475	3.191	50	10		HGCAHM
O=C(CCC(=O)N1CCOCC1)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21	ZINC000010914075	558562247	/nfs/dbraw/zinc/56/22/47/558562247.db2.gz	BNXVYDFOZPOEDG-VWLOTQADSA-N	-1	3	418.493	3.390	50	10		HGCAHM
COc1ccc2nc(/C=C3\SC(=S)N([N-]C(=O)c4cccnc4)C3=O)ccc2c1	ZINC000013690479	558572548	/nfs/dbraw/zinc/57/25/48/558572548.db2.gz	PWCHTWCBCMGJGG-YVLHZVERSA-N	-1	3	422.491	3.185	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S)c1cccc([O-])c1	ZINC000013692724	558574260	/nfs/dbraw/zinc/57/42/60/558574260.db2.gz	LDFMFYBXPWIWNW-BOPFTXTBSA-N	-1	3	407.476	3.487	50	10		HGCAHM
O=C1[C@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1	ZINC000013804094	558594958	/nfs/dbraw/zinc/59/49/58/558594958.db2.gz	OOLATHWMEFKARF-QHAWAJNXSA-N	-1	3	420.396	3.288	50	10		HGCAHM
O=C1[C@@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000102760910	560826329	/nfs/dbraw/zinc/82/63/29/560826329.db2.gz	OOLATHWMEFKARF-PWRODBHTSA-N	-1	3	420.396	3.288	50	10		HGCAHM
COc1ccc(N2CCN(Cc3cc(Br)c([O-])c(OC)c3)CC2)cc1	ZINC000055543857	568489024	/nfs/dbraw/zinc/48/90/24/568489024.db2.gz	LIBHVVCMNNOFHK-UHFFFAOYSA-N	-1	3	407.308	3.494	50	10		HGCAHM
COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)C[C@@H]1OCCc2ccccc21	ZINC000095465456	568623350	/nfs/dbraw/zinc/62/33/50/568623350.db2.gz	BAMJKLFJHFZPPM-IBGZPJMESA-N	-1	3	403.862	3.251	50	10		HGCAHM
CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)ccc1O	ZINC000001828686	568838271	/nfs/dbraw/zinc/83/82/71/568838271.db2.gz	OLOVYTMYDZDESY-CXUHLZMHSA-N	-1	3	416.480	3.043	50	10		HGCAHM
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)ccc1O	ZINC000013689427	558571847	/nfs/dbraw/zinc/57/18/47/558571847.db2.gz	OLOVYTMYDZDESY-SXGWCWSVSA-N	-1	3	416.480	3.043	50	10		HGCAHM
CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1Cl	ZINC000028257339	558693955	/nfs/dbraw/zinc/69/39/55/558693955.db2.gz	UUFQSCXSVJQACB-UHFFFAOYSA-N	-1	3	400.909	3.001	50	10		HGCAHM
Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(Cl)c(C(F)(F)F)c1	ZINC000013550009	558843234	/nfs/dbraw/zinc/84/32/34/558843234.db2.gz	WPEGDUGTNBSWOK-HBZGRHIISA-N	-1	3	421.828	3.060	50	10		HGCAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1cccnc1	ZINC000100190980	559131701	/nfs/dbraw/zinc/13/17/01/559131701.db2.gz	VGUFHDXANJLKLQ-UYRXBGFRSA-N	-1	3	421.482	3.021	50	10		HGCAHM
COc1ccc(/C=C2\C(=N)N3N=C(c4ccc([O-])cc4)SC3=NC2=O)cc1OC	ZINC000018119324	560776821	/nfs/dbraw/zinc/77/68/21/560776821.db2.gz	WEMDKZBNHGWGNP-OVDNTTTISA-N	-1	3	408.439	3.077	50	10		HGCAHM
CCN1CCN(Cc2c([O-])ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc32)CC1	ZINC000020605118	568636208	/nfs/dbraw/zinc/63/62/08/568636208.db2.gz	RRVWLXDYGFXHOU-UHFFFAOYSA-N	-1	3	424.497	3.320	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1cccnc1	ZINC000001107735	568770132	/nfs/dbraw/zinc/77/01/32/568770132.db2.gz	IPDMSHVSNWZXRD-JYRVWZFOSA-N	-1	3	420.313	3.390	50	10		HGCAHM
O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1ccccc1O)c1ccc([N+](=O)[O-])cc1	ZINC000003641579	568922045	/nfs/dbraw/zinc/92/20/45/568922045.db2.gz	GVIHOAPYENHSRO-LJQANCHMSA-N	-1	3	404.382	3.212	50	10		HGCAHM
N=C1/C(=C\c2cc(Br)ccc2[O-])C(=O)N=C2SC(C(F)(F)F)=NN21	ZINC000012436628	569401361	/nfs/dbraw/zinc/40/13/61/569401361.db2.gz	SWSUORRFDDYICL-VRSGUTFOSA-N	-1	3	419.182	3.336	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccccc1Br	ZINC000008779017	571118561	/nfs/dbraw/zinc/11/85/61/571118561.db2.gz	IITWOQBVUPFKRX-JYRVWZFOSA-N	-1	3	420.313	3.390	50	10		HGCAHM
N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccc([O-])cc3)=NN21	ZINC000009266364	571244071	/nfs/dbraw/zinc/24/40/71/571244071.db2.gz	HWTQKLXRBKTRPV-TWGBNTOESA-N	-1	3	416.418	3.166	50	10		HGCAHM
[O-]c1cc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)ccc1O	ZINC000004598310	557570955	/nfs/dbraw/zinc/57/09/55/557570955.db2.gz	VPLDNUZIEJYAHM-UHFFFAOYSA-N	-1	3	403.261	3.477	50	10		HGCAHM
CCc1ccc(/C=C2\SC(=S)N(CCC(=O)[N-]C3=NCCS3)C2=O)cc1	ZINC000013519685	558536486	/nfs/dbraw/zinc/53/64/86/558536486.db2.gz	MOHOFGTVKJYGPZ-KAMYIIQDSA-N	-1	3	405.570	3.059	50	10		HGCAHM
O=C1[C@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000013804091	558594919	/nfs/dbraw/zinc/59/49/19/558594919.db2.gz	OOLATHWMEFKARF-NJDAHSKKSA-N	-1	3	420.396	3.288	50	10		HGCAHM
O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)[N-]C1=NCCS1	ZINC000013810653	558595577	/nfs/dbraw/zinc/59/55/77/558595577.db2.gz	NBFBNFYNGRMZMD-ZYENNSECSA-N	-1	3	417.581	3.443	50	10		HGCAHM
COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c1	ZINC000239425951	569233881	/nfs/dbraw/zinc/23/38/81/569233881.db2.gz	VNEMFEIGPVXECJ-YPAWHYETSA-N	-1	3	416.433	3.452	50	10		HGCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S	ZINC000008625536	571096894	/nfs/dbraw/zinc/09/68/94/571096894.db2.gz	GFENADIGNGAIBV-GDNBJRDFSA-N	-1	3	410.480	3.118	50	10		HGCAHM
O=C(Nc1ccc(F)cc1)c1coc(CN2CCN(Cc3ccccc3[O-])CC2)n1	ZINC000034678046	557365933	/nfs/dbraw/zinc/36/59/33/557365933.db2.gz	SBWHLFFXTNBBJF-UHFFFAOYSA-N	-1	3	410.449	3.089	50	10		HGCAHM
COc1cccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)c1OC	ZINC000019361432	558876418	/nfs/dbraw/zinc/87/64/18/558876418.db2.gz	GPDFLPWLYMKOID-UHFFFAOYSA-N	-1	3	421.335	3.490	50	10		HGCAHM
O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C\c1ccc([O-])cc1	ZINC000033424461	559190664	/nfs/dbraw/zinc/19/06/64/559190664.db2.gz	NOHJOIBUFJKSAV-AQTBWJFISA-N	-1	3	410.455	3.093	50	10		HGCAHM
Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(Cl)c(C(F)(F)F)c1	ZINC000101469807	560796829	/nfs/dbraw/zinc/79/68/29/560796829.db2.gz	WPEGDUGTNBSWOK-WBOGTDJTSA-N	-1	3	421.828	3.060	50	10		HGCAHM
COc1ccc(OC)c(-c2c(C)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)c1	ZINC000020756172	568641527	/nfs/dbraw/zinc/64/15/27/568641527.db2.gz	CBSUXYKSJKVIOG-UHFFFAOYSA-N	-1	3	424.497	3.239	50	10	biogenic	HGCAHM
COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)ccc2[O-])N1	ZINC000036055676	569084527	/nfs/dbraw/zinc/08/45/27/569084527.db2.gz	QQOJPRHJWOUWAY-MAUKXSAKSA-N	-1	3	401.260	3.413	50	10		HGCAHM
Cc1ccc(F)c(NC(=O)c2coc(CN3CCN(Cc4ccccc4[O-])CC3)n2)c1	ZINC000034678206	569292532	/nfs/dbraw/zinc/29/25/32/569292532.db2.gz	CDRVDARIBUTLEV-UHFFFAOYSA-N	-1	3	424.476	3.398	50	10		HGCAHM
COc1cc(C=C2SC(=S)N([N-]C(=O)NC3CCCCC3)C2=O)ccc1O	ZINC000009234578	571240044	/nfs/dbraw/zinc/24/00/44/571240044.db2.gz	RDVUCHILUINGEP-XNTDXEJSSA-N	-1	3	407.517	3.149	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S)c1ccccc1[O-]	ZINC000009423159	571257408	/nfs/dbraw/zinc/25/74/08/571257408.db2.gz	WZJXUHHUSKMSKC-BOPFTXTBSA-N	-1	3	407.476	3.487	50	10		HGCAHM
COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000001786578	557287710	/nfs/dbraw/zinc/28/77/10/557287710.db2.gz	XEJFYIHFYLVEFJ-GDNBJRDFSA-N	-1	3	415.452	3.150	50	10		HGCAHM
Cc1ccc(C)c(NC(=S)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)c1	ZINC000004331113	558262316	/nfs/dbraw/zinc/26/23/16/558262316.db2.gz	NBVWVOPXJQWSFJ-UHFFFAOYSA-N	-1	3	412.567	3.002	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1ccncc1	ZINC000013550350	558843307	/nfs/dbraw/zinc/84/33/07/558843307.db2.gz	XHJHCRLAUYOAJW-LCYFTJDESA-N	-1	3	420.313	3.390	50	10		HGCAHM
COc1ccc(-c2c(C)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)cc1OC	ZINC000020605077	568636380	/nfs/dbraw/zinc/63/63/80/568636380.db2.gz	HTPKUYIVVHEAGQ-UHFFFAOYSA-N	-1	3	424.497	3.239	50	10		HGCAHM
COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c1	ZINC000230046322	568804346	/nfs/dbraw/zinc/80/43/46/568804346.db2.gz	VNEMFEIGPVXECJ-BHDDXSALSA-N	-1	3	416.433	3.452	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S)c1ccccc1[O-]	ZINC000009422436	571257335	/nfs/dbraw/zinc/25/73/35/571257335.db2.gz	XCFKVLIMMRIGBM-BOPFTXTBSA-N	-1	3	407.476	3.487	50	10		HGCAHM
COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3[O-])C[C@H]21	ZINC000010214477	571296906	/nfs/dbraw/zinc/29/69/06/571296906.db2.gz	SLTOZEUBXMTHIM-LJQANCHMSA-N	-1	3	407.470	3.283	50	10		HGCAHM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000033154950	523426863	/nfs/dbraw/zinc/42/68/63/523426863.db2.gz	YLWOHZIZDREQJX-GDNBJRDFSA-N	-1	3	415.452	3.150	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2cccc3cccnc23)SC1=S)c1ccccc1[O-]	ZINC000013691621	558573526	/nfs/dbraw/zinc/57/35/26/558573526.db2.gz	RCEFWZHKUNEZKH-WJDWOHSUSA-N	-1	3	407.476	3.487	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S)c1ccc([O-])cc1	ZINC000013733750	558587803	/nfs/dbraw/zinc/58/78/03/558587803.db2.gz	MYUFWLPXSFDOJE-BOPFTXTBSA-N	-1	3	407.476	3.487	50	10		HGCAHM
COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1	ZINC000102004882	560807266	/nfs/dbraw/zinc/80/72/66/560807266.db2.gz	YSVKRYZWYMEBMB-FDFHNCONSA-N	-1	3	416.433	3.452	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C\C=C\c2ccco2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000001872684	569056778	/nfs/dbraw/zinc/05/67/78/569056778.db2.gz	OCLFIFOQTWUIEA-GSPDUGTFSA-N	-1	3	401.425	3.290	50	10		HGCAHM
COc1cc(Br)cc([C@@H]2OC(c3ccccc3OC)=NN2C(C)=O)c1[O-]	ZINC000064567418	569067342	/nfs/dbraw/zinc/06/73/42/569067342.db2.gz	PMPSQLFNSBMTHG-SFHVURJKSA-N	-1	3	421.247	3.411	50	10		HGCAHM
CCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)SC1=S	ZINC000001163444	557219390	/nfs/dbraw/zinc/21/93/90/557219390.db2.gz	PNCFRGPPPSJTMV-POHAHGRESA-N	-1	3	421.281	3.227	50	10		HGCAHM
O=[N+]([O-])c1ccccc1CN1CCN(Cc2cc(Br)ccc2[O-])CC1	ZINC000001217233	557246348	/nfs/dbraw/zinc/24/63/48/557246348.db2.gz	LEGYLLAHVAFQNP-UHFFFAOYSA-N	-1	3	406.280	3.381	50	10		HGCAHM
COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(OC)cc1	ZINC000004736924	557589210	/nfs/dbraw/zinc/58/92/10/557589210.db2.gz	GKVROMJSSSOJOH-STZFKDTASA-N	-1	3	409.442	3.356	50	10		HGCAHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)Nc1ccc(OC)cc1	ZINC000004736924	557589212	/nfs/dbraw/zinc/58/92/12/557589212.db2.gz	GKVROMJSSSOJOH-STZFKDTASA-N	-1	3	409.442	3.356	50	10		HGCAHM
Cc1cccc(NC(=S)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)c1C	ZINC000004331133	558262811	/nfs/dbraw/zinc/26/28/11/558262811.db2.gz	HUNOIOQRNXYZAA-UHFFFAOYSA-N	-1	3	412.567	3.002	50	10		HGCAHM
O=C(NN1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S)c1ccc([O-])cc1	ZINC000013693446	558574833	/nfs/dbraw/zinc/57/48/33/558574833.db2.gz	GEMLUKOFHJZCLZ-LICLKQGHSA-N	-1	3	410.476	3.257	50	10		HGCAHM
COc1ccc(OC)c(C(=O)c2coc3ccc([O-])c(CN4CCN(C)CC4)c23)c1	ZINC000019367729	558877060	/nfs/dbraw/zinc/87/70/60/558877060.db2.gz	VNYLEZSMLMHHHP-UHFFFAOYSA-N	-1	3	410.470	3.134	50	10		HGCAHM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)N3CCCC3)ccc21	ZINC000008801036	571120542	/nfs/dbraw/zinc/12/05/42/571120542.db2.gz	FVNYBRCDPWRPBI-HXUWFJFHSA-N	-1	3	421.513	3.073	50	10		HGCAHM
Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(Cl)c(C(F)(F)F)c1	ZINC000101469806	560796836	/nfs/dbraw/zinc/79/68/36/560796836.db2.gz	WPEGDUGTNBSWOK-LAPSENCUSA-N	-1	3	421.828	3.060	50	10		HGCAHM
O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1ccccc1O)c1ccc([N+](=O)[O-])cc1	ZINC000003641576	568922087	/nfs/dbraw/zinc/92/20/87/568922087.db2.gz	GVIHOAPYENHSRO-IBGZPJMESA-N	-1	3	404.382	3.212	50	10		HGCAHM
CC(C)(C)C(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccccc1O	ZINC000009378563	571253382	/nfs/dbraw/zinc/25/33/82/571253382.db2.gz	UOXLGQIFETZMQE-SFHVURJKSA-N	-1	3	415.515	3.488	50	10		HGCAHM
O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccccc1[O-]	ZINC000004190231	132272671	/nfs/dbraw/zinc/27/26/71/132272671.db2.gz	BUHRSODZDGJIEO-QGOAFFKASA-N	-1	3	410.455	3.093	50	10		HGCAHM
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1	ZINC000011717652	132350198	/nfs/dbraw/zinc/35/01/98/132350198.db2.gz	RQUFRAAQLWWCMP-UHFFFAOYSA-N	-1	3	401.532	3.321	50	10		HGCAHM
COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2cccc([N+](=O)[O-])c2)C1=O	ZINC000013573506	558542763	/nfs/dbraw/zinc/54/27/63/558542763.db2.gz	WWMLSSSGOILQNZ-GDNBJRDFSA-N	-1	3	415.452	3.150	50	10		HGCAHM
CN1CCCc2cc(/C=C3\SC(=S)N([N-]C(=O)c4ccncc4)C3=O)ccc21	ZINC000013719430	558581033	/nfs/dbraw/zinc/58/10/33/558581033.db2.gz	YNUUGEODMKMQDJ-ATVHPVEESA-N	-1	3	410.524	3.010	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S)c1cccc([O-])c1	ZINC000013724065	558583593	/nfs/dbraw/zinc/58/35/93/558583593.db2.gz	CZFWLLLWXRIMJG-BOPFTXTBSA-N	-1	3	407.476	3.487	50	10		HGCAHM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)cc1	ZINC000013739192	558589016	/nfs/dbraw/zinc/58/90/16/558589016.db2.gz	SIJBUFNCZUPPQN-WJDWOHSUSA-N	-1	3	400.481	3.250	50	10		HGCAHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O	ZINC000102698372	560820235	/nfs/dbraw/zinc/82/02/35/560820235.db2.gz	ZGNWMGQGNCLURU-BHIFYINESA-N	-1	3	416.433	3.452	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S)c1ccccc1[O-]	ZINC000006496383	560875031	/nfs/dbraw/zinc/87/50/31/560875031.db2.gz	RYJUOJYWPGJMKS-YVLHZVERSA-N	-1	3	410.476	3.257	50	10		HGCAHM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3cccs3)N3CCCCC3)ccc21	ZINC000008801555	571120804	/nfs/dbraw/zinc/12/08/04/571120804.db2.gz	ZRRDNXMXRUVYTQ-IBGZPJMESA-N	-1	3	405.589	3.246	50	10		HGCAHM
N=C1/C(=C\c2ccc(Br)o2)C(=O)N=C2SC(c3ccc([O-])cc3)=NN21	ZINC000009011897	571210710	/nfs/dbraw/zinc/21/07/10/571210710.db2.gz	OHYDSIURKGVWFC-CICINJRRSA-N	-1	3	417.244	3.415	50	10		HGCAHM
CN(C)c1ccc(C[N-]S(=O)(=O)c2c(F)cc(F)cc2Br)cc1	ZINC000032740509	522207940	/nfs/dbraw/zinc/20/79/40/522207940.db2.gz	YGYHGQJFMGTRKH-UHFFFAOYSA-N	-1	3	405.264	3.272	50	10		HGCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S	ZINC000001230952	557249569	/nfs/dbraw/zinc/24/95/69/557249569.db2.gz	PYENDFLGJXNEFW-ATVHPVEESA-N	-1	3	413.524	3.307	50	10		HGCAHM
O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc([O-])c(I)c1	ZINC000001405972	557258785	/nfs/dbraw/zinc/25/87/85/557258785.db2.gz	YGRDIFIJXYNWEX-UHFFFAOYSA-N	-1	3	414.195	3.141	50	10		HGCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000001737972	557283749	/nfs/dbraw/zinc/28/37/49/557283749.db2.gz	MUXBSXHGNCWCGN-GDNBJRDFSA-N	-1	3	415.452	3.150	50	10		HGCAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccco1	ZINC000004999647	557623598	/nfs/dbraw/zinc/62/35/98/557623598.db2.gz	CFWYAUDLRMALSG-PDGQHHTCSA-N	-1	3	410.455	3.219	50	10		HGCAHM
O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C/c1ccc([O-])cc1	ZINC000004335206	558275872	/nfs/dbraw/zinc/27/58/72/558275872.db2.gz	QAJPEGZTJFBKHU-QGOAFFKASA-N	-1	3	410.455	3.093	50	10		HGCAHM
O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2c([O-])ccc3ccccc32)CC1	ZINC000022310429	558477502	/nfs/dbraw/zinc/47/75/02/558477502.db2.gz	PLJQDTKWUCMTRX-UHFFFAOYSA-N	-1	3	418.465	3.330	50	10		HGCAHM
CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)cc1OC	ZINC000013787685	558593760	/nfs/dbraw/zinc/59/37/60/558593760.db2.gz	XAJMUBSKFFVLAN-YBEGLDIGSA-N	-1	3	415.496	3.035	50	10		HGCAHM
COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(Cn4cncn4)cc3)c2=O)cc1	ZINC000100422617	559135042	/nfs/dbraw/zinc/13/50/42/559135042.db2.gz	MAOJGVYLOVYIJI-QNGOZBTKSA-N	-1	3	402.458	3.444	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000005065453	559239768	/nfs/dbraw/zinc/23/97/68/559239768.db2.gz	YCOHGZDNPOZGGV-ZSOIEALJSA-N	-1	3	403.416	3.280	50	10		HGCAHM
O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1	ZINC000102761543	560826370	/nfs/dbraw/zinc/82/63/70/560826370.db2.gz	ZYLNGPQLLWQJDG-PCCBWWKXSA-N	-1	3	420.396	3.288	50	10		HGCAHM
COc1cc(/N=c2\scc(-c3ccc(O)c(O)c3[O-])n2C)cc(OC)c1OC	ZINC000101721917	569017472	/nfs/dbraw/zinc/01/74/72/569017472.db2.gz	JQTGDAMMCXNJTJ-VXPUYCOJSA-N	-1	3	404.444	3.129	50	10		HGCAHM
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccncc1	ZINC000000686239	132230875	/nfs/dbraw/zinc/23/08/75/132230875.db2.gz	RCHXNCJKGLEYDJ-CPNJWEJPSA-N	-1	3	402.479	3.320	50	10		HGCAHM
O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc([O-])cc1	ZINC000004190236	132272660	/nfs/dbraw/zinc/27/26/60/132272660.db2.gz	NOHJOIBUFJKSAV-QGOAFFKASA-N	-1	3	410.455	3.093	50	10		HGCAHM
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2ccccc2CN1Cc1ccccc1[O-]	ZINC000023157174	558539952	/nfs/dbraw/zinc/53/99/52/558539952.db2.gz	ODYHMIZJXORHQF-NRFANRHFSA-N	-1	3	416.477	3.364	50	10		HGCAHM
O=C(CCC(=O)N1CCOCC1)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21	ZINC000010914077	558562226	/nfs/dbraw/zinc/56/22/26/558562226.db2.gz	BNXVYDFOZPOEDG-RUZDIDTESA-N	-1	3	418.493	3.390	50	10		HGCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S	ZINC000027533880	558674513	/nfs/dbraw/zinc/67/45/13/558674513.db2.gz	GFENADIGNGAIBV-XNTDXEJSSA-N	-1	3	410.480	3.118	50	10		HGCAHM
Cn1c2c(cn3c2[C@H](c2c([O-])ccc4ccccc42)Nc2ccccc2-3)c(=O)n(C)c1=O	ZINC000021787974	558949111	/nfs/dbraw/zinc/94/91/11/558949111.db2.gz	LVENSZXULKYMPR-NRFANRHFSA-N	-1	3	424.460	3.402	50	10		HGCAHM
Cc1[n-]n(-c2ccc3nnc(C)n3n2)c(=O)c1C=Nc1cccc(C(F)(F)F)c1	ZINC000036358982	569150403	/nfs/dbraw/zinc/15/04/03/569150403.db2.gz	OWCMEJZQWQYFKO-NTEUORMPSA-N	-1	3	401.352	3.170	50	10		HGCAHM
COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1	ZINC000013603303	558547917	/nfs/dbraw/zinc/54/79/17/558547917.db2.gz	CKEPCBJDBYDZMI-DHDCSXOGSA-N	-1	3	415.452	3.150	50	10		HGCAHM
O=C(NN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S)c1ccc([O-])cc1	ZINC000013688935	558571374	/nfs/dbraw/zinc/57/13/74/558571374.db2.gz	IEMXFQXMFZPIKB-GZTJUZNOSA-N	-1	3	407.476	3.487	50	10		HGCAHM
CN1CCCc2cc(/C=C3\SC(=S)N([N-]C(=O)c4cccnc4)C3=O)ccc21	ZINC000013734940	558588188	/nfs/dbraw/zinc/58/81/88/558588188.db2.gz	PUKPJEXNVQKJBK-BOPFTXTBSA-N	-1	3	410.524	3.010	50	10		HGCAHM
Cn1cc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)c2ccccc21	ZINC000013777866	558592683	/nfs/dbraw/zinc/59/26/83/558592683.db2.gz	ZVNFHFVGAXUHDE-YVLHZVERSA-N	-1	3	409.492	3.430	50	10		HGCAHM
Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)c2ccccc21	ZINC000005157912	559265063	/nfs/dbraw/zinc/26/50/63/559265063.db2.gz	TWUBELRMSDTYME-YVLHZVERSA-N	-1	3	409.492	3.430	50	10		HGCAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCC(C)C	ZINC000006023146	557684342	/nfs/dbraw/zinc/68/43/42/557684342.db2.gz	FPNKBPUVNWBAFI-QGOAFFKASA-N	-1	3	400.504	3.472	50	10		HGCAHM
COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(CNCc3ccccc3)c2oc1=O	ZINC000020648645	558397480	/nfs/dbraw/zinc/39/74/80/558397480.db2.gz	VJBJMEBEIYSTJD-UHFFFAOYSA-N	-1	3	401.846	3.466	50	10		HGCAHM
O=C(NN1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S)c1cccc([O-])c1	ZINC000013690455	558572630	/nfs/dbraw/zinc/57/26/30/558572630.db2.gz	JZRWUIGTRJFHKS-RQZCQDPDSA-N	-1	3	410.476	3.257	50	10		HGCAHM
CCN(CC)c1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1	ZINC000016790565	558807241	/nfs/dbraw/zinc/80/72/41/558807241.db2.gz	BMKZNCUORAMUAY-LGMDPLHJSA-N	-1	3	412.540	3.474	50	10		HGCAHM
COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c1	ZINC000102004931	560807276	/nfs/dbraw/zinc/80/72/76/560807276.db2.gz	VNEMFEIGPVXECJ-BHIFYINESA-N	-1	3	416.433	3.452	50	10		HGCAHM
CN(C)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000106213820	560886548	/nfs/dbraw/zinc/88/65/48/560886548.db2.gz	QSIQWSAIMXTUAU-TXPKVOOTSA-N	-1	3	423.460	3.021	50	10		HGCAHM
CCN1CCN(Cc2c([O-])ccc3cc(-c4ccc(OC)cc4OC)c(=O)oc32)CC1	ZINC000020612239	568637547	/nfs/dbraw/zinc/63/75/47/568637547.db2.gz	XILRXISASWXWGU-UHFFFAOYSA-N	-1	3	424.497	3.320	50	10	biogenic	HGCAHM
COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O	ZINC000230003538	568801354	/nfs/dbraw/zinc/80/13/54/568801354.db2.gz	ZGNWMGQGNCLURU-BHDDXSALSA-N	-1	3	416.433	3.452	50	10		HGCAHM
O=C(c1coc2ccc([O-])c(CN3CCN(c4cnccn4)CC3)c12)c1ccccc1	ZINC000253404021	569388907	/nfs/dbraw/zinc/38/89/07/569388907.db2.gz	HPMKCPFSCMYRLP-UHFFFAOYSA-N	-1	3	414.465	3.482	50	10		HGCAHM
CN1CCCc2cc([C@@H](C[N-]S(=O)(=O)c3cccs3)N3CCCC3)ccc21	ZINC000008799001	571120510	/nfs/dbraw/zinc/12/05/10/571120510.db2.gz	SCDGTQCCSRATMP-LJQANCHMSA-N	-1	3	405.589	3.246	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccccc1Br	ZINC000009308953	571246957	/nfs/dbraw/zinc/24/69/57/571246957.db2.gz	XPDDSMINCNCPTG-LCYFTJDESA-N	-1	3	420.313	3.390	50	10		HGCAHM
CC(C)(c1ccccc1)c1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1	ZINC000022863170	557843329	/nfs/dbraw/zinc/84/33/29/557843329.db2.gz	GNYZNZSRCSQTPE-UHFFFAOYSA-N	-1	3	410.558	3.383	50	10		HGCAHM
COC(=O)c1cc2ccccc2c(CN2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)c1[O-]	ZINC000029539805	558716589	/nfs/dbraw/zinc/71/65/89/558716589.db2.gz	DGIVGGJBMDBSMG-IBGZPJMESA-N	-1	3	423.465	3.398	50	10		HGCAHM
CN(C)c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000057531382	568852084	/nfs/dbraw/zinc/85/20/84/568852084.db2.gz	QSIQWSAIMXTUAU-BXWFABGCSA-N	-1	3	423.460	3.021	50	10		HGCAHM
CC(C)C(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1ccccc1O	ZINC000008843927	571124690	/nfs/dbraw/zinc/12/46/90/571124690.db2.gz	ABIHXKRDVPADMM-GOSISDBHSA-N	-1	3	401.488	3.097	50	10		HGCAHM
CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)[N-]C3=NCCS3)C2=O)cc1	ZINC000013773742	558592090	/nfs/dbraw/zinc/59/20/90/558592090.db2.gz	YJZHGYGRPWTBSS-QINSGFPZSA-N	-1	3	419.597	3.449	50	10		HGCAHM
COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)cc1	ZINC000001236344	568897822	/nfs/dbraw/zinc/89/78/22/568897822.db2.gz	SIJBUFNCZUPPQN-LFIBNONCSA-N	-1	3	400.481	3.250	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1ccccc1Cl	ZINC000001301011	557254354	/nfs/dbraw/zinc/25/43/54/557254354.db2.gz	OMUCEGOGTYXMIK-YPKPFQOOSA-N	-1	3	415.883	3.209	50	10		HGCAHM
O=C(NCc1ccc2c(c1)OCO2)[C@H]1Cc2ccccc2CN1Cc1ccccc1[O-]	ZINC000023157171	558540000	/nfs/dbraw/zinc/54/00/00/558540000.db2.gz	ODYHMIZJXORHQF-OAQYLSRUSA-N	-1	3	416.477	3.364	50	10		HGCAHM
CCN(Cc1cc(Br)ccc1[O-])C(=O)c1ccc2c(c1)C(=O)N(C)C2=O	ZINC000072304698	558757305	/nfs/dbraw/zinc/75/73/05/558757305.db2.gz	IHSFKPVZOPIZCE-UHFFFAOYSA-N	-1	3	417.259	3.043	50	10		HGCAHM
CN(C)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000245247157	569055389	/nfs/dbraw/zinc/05/53/89/569055389.db2.gz	QSIQWSAIMXTUAU-JTDSTZFVSA-N	-1	3	423.460	3.021	50	10		HGCAHM
Cc1cccc(C)c1NC(=S)NN=c1nc(N2CCCC2)nc(N2CCCC2)[n-]1	ZINC000004331125	558262877	/nfs/dbraw/zinc/26/28/77/558262877.db2.gz	GRECJMHEMWXNAG-UHFFFAOYSA-N	-1	3	412.567	3.002	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S)c1ccc([O-])cc1	ZINC000013726854	558584798	/nfs/dbraw/zinc/58/47/98/558584798.db2.gz	PYRCPTSHVJTCHN-BOPFTXTBSA-N	-1	3	407.476	3.487	50	10		HGCAHM
O=S(=O)(c1ccc(F)cc1F)N1CCN(Cc2c([O-])ccc3ccccc32)CC1	ZINC000025065842	558630091	/nfs/dbraw/zinc/63/00/91/558630091.db2.gz	JHYFNVUUIREUIC-UHFFFAOYSA-N	-1	3	418.465	3.330	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000013787822	558873247	/nfs/dbraw/zinc/87/32/47/558873247.db2.gz	OCLFIFOQTWUIEA-NQDFZQDQSA-N	-1	3	401.425	3.290	50	10		HGCAHM
[O-]c1c(O)cc(/C=C/C(=S)NCc2cc(O)c(O)c(O)c2)cc1Br	ZINC000167296458	560757295	/nfs/dbraw/zinc/75/72/95/560757295.db2.gz	NIPUPOUEGOSAAO-OWOJBTEDSA-N	-1	3	412.261	3.108	50	10		HGCAHM
O=S(=O)([N-]Cc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccccc1F	ZINC000056099416	568785337	/nfs/dbraw/zinc/78/53/37/568785337.db2.gz	BQAVMDHCFPOWEW-UHFFFAOYSA-N	-1	3	418.412	3.160	50	10		HGCAHM
O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)[N-]C1=NCCS1	ZINC000004263569	568955999	/nfs/dbraw/zinc/95/59/99/568955999.db2.gz	QDTAZSJTHROBBG-UQAUATQKSA-N	-1	3	403.554	3.053	50	10		HGCAHM
COc1ccc(CC2=NN3C(=NC(=O)/C(=C\c4ccc([O-])cc4)C3=N)S2)cc1OC	ZINC000009312603	571247213	/nfs/dbraw/zinc/24/72/13/571247213.db2.gz	QAGGQPSVZFGYGH-RBJHLIOGSA-N	-1	3	422.466	3.271	50	10		HGCAHM
O=[N+]([O-])c1ccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)cc1	ZINC000001218024	557247206	/nfs/dbraw/zinc/24/72/06/557247206.db2.gz	OCQZZHCIPSZUPI-UHFFFAOYSA-N	-1	3	406.280	3.381	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)c1ccncc1	ZINC000001269233	557253119	/nfs/dbraw/zinc/25/31/19/557253119.db2.gz	SEBJBTBUHVAQCG-UKTHLTGXSA-N	-1	3	420.313	3.390	50	10		HGCAHM
COc1ccc(CN2CCN(Cc3cc(Cl)ccc3[O-])C[C@@H]2CCO)c(F)c1	ZINC000020254905	558351882	/nfs/dbraw/zinc/35/18/82/558351882.db2.gz	DGHNKBDGXNGBKW-SFHVURJKSA-N	-1	3	408.901	3.262	50	10		HGCAHM
COc1ccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)cc1OC	ZINC000019361429	558876363	/nfs/dbraw/zinc/87/63/63/558876363.db2.gz	JCIASQYLUWYITH-UHFFFAOYSA-N	-1	3	421.335	3.490	50	10		HGCAHM
COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(C)CC4)c23)cc1OC	ZINC000218083059	568925408	/nfs/dbraw/zinc/92/54/08/568925408.db2.gz	MQXJHIGSMUOQME-UHFFFAOYSA-N	-1	3	410.470	3.134	50	10	biogenic	HGCAHM
COc1cc(Br)cc([C@H]2OC(c3ccccc3OC)=NN2C(C)=O)c1[O-]	ZINC000064567419	569067351	/nfs/dbraw/zinc/06/73/51/569067351.db2.gz	PMPSQLFNSBMTHG-GOSISDBHSA-N	-1	3	421.247	3.411	50	10		HGCAHM
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)ccc1O	ZINC000002212632	569307785	/nfs/dbraw/zinc/30/77/85/569307785.db2.gz	CNGZJISDRFVCOY-YBEGLDIGSA-N	-1	3	416.480	3.043	50	10		HGCAHM
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1c([O-])ccc2ccccc21	ZINC000003307602	132264384	/nfs/dbraw/zinc/26/43/84/132264384.db2.gz	DXKUZRNURNZDIK-UHFFFAOYSA-N	-1	3	405.498	3.453	50	10		HGCAHM
O=C(CN1CCN(Cc2cc(Cl)c3ccccc3c2[O-])CC1)N1CCCCC1	ZINC000023254144	558546139	/nfs/dbraw/zinc/54/61/39/558546139.db2.gz	YEXMKCXPYZVYOT-UHFFFAOYSA-N	-1	3	401.938	3.329	50	10		HGCAHM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000013739405	558588990	/nfs/dbraw/zinc/58/89/90/558588990.db2.gz	BOGOKEIYOCUUOF-DHDCSXOGSA-N	-1	3	415.452	3.150	50	10		HGCAHM
CN(C)c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000057531379	568852148	/nfs/dbraw/zinc/85/21/48/568852148.db2.gz	QSIQWSAIMXTUAU-GJYPPUQNSA-N	-1	3	423.460	3.021	50	10		HGCAHM
COc1ccccc1/C=C1/SC(=S)N([N-]C(=O)c2ccccc2OC)C1=O	ZINC000003071915	568853833	/nfs/dbraw/zinc/85/38/33/568853833.db2.gz	MJOTVQZVMNAIMJ-LFIBNONCSA-N	-1	3	400.481	3.250	50	10		HGCAHM
O=C([N-]N1C(=O)S/C(=C/c2cccc(O)c2)C1=S)c1cccc([N+](=O)[O-])c1	ZINC000001799969	569053425	/nfs/dbraw/zinc/05/34/25/569053425.db2.gz	WSEIIZJFRNPLSE-RIYZIHGNSA-N	-1	3	401.425	3.483	50	10		HGCAHM
O=C(NN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S)c1ccccc1[O-]	ZINC000009419929	571256750	/nfs/dbraw/zinc/25/67/50/571256750.db2.gz	IQCMIHSADHFBDE-GZTJUZNOSA-N	-1	3	407.476	3.487	50	10		HGCAHM
COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000002346521	557339007	/nfs/dbraw/zinc/33/90/07/557339007.db2.gz	FXNBCRABAJZCKV-GDNBJRDFSA-N	-1	3	415.452	3.150	50	10		HGCAHM
COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000003071315	557795380	/nfs/dbraw/zinc/79/53/80/557795380.db2.gz	YLWOHZIZDREQJX-XNTDXEJSSA-N	-1	3	415.452	3.150	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccncc1	ZINC000013534589	558537321	/nfs/dbraw/zinc/53/73/21/558537321.db2.gz	SEBJBTBUHVAQCG-LCYFTJDESA-N	-1	3	420.313	3.390	50	10		HGCAHM
Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccc(Cl)c(C(F)(F)F)c1	ZINC000013550012	558843251	/nfs/dbraw/zinc/84/32/51/558843251.db2.gz	WPEGDUGTNBSWOK-ZWIPKHHJSA-N	-1	3	421.828	3.060	50	10		HGCAHM
S=C(NN=c1nc(N2CCCC2)nc(N2CCCC2)[n-]1)Nc1cccc(Cl)c1	ZINC000004941993	559213276	/nfs/dbraw/zinc/21/32/76/559213276.db2.gz	XKPQOZJAQYJFCL-UHFFFAOYSA-N	-1	3	418.958	3.039	50	10		HGCAHM
COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c1	ZINC000102004927	560807287	/nfs/dbraw/zinc/80/72/87/560807287.db2.gz	VNEMFEIGPVXECJ-FDFHNCONSA-N	-1	3	416.433	3.452	50	10		HGCAHM
Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Br)c(C)c1O	ZINC000004371744	558472528	/nfs/dbraw/zinc/47/25/28/558472528.db2.gz	YSJKVWKOBLRCOC-UHFFFAOYSA-N	-1	3	401.238	3.481	50	10		HGCAHM
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)[N-]C2=NCCS2)C1=O	ZINC000027530482	558674134	/nfs/dbraw/zinc/67/41/34/558674134.db2.gz	SGOUUBUNXMLSHK-USTLKGCXSA-N	-1	3	403.554	3.053	50	10		HGCAHM
O=C1[C@@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1	ZINC000137908914	559281319	/nfs/dbraw/zinc/28/13/19/559281319.db2.gz	OOLATHWMEFKARF-PCCBWWKXSA-N	-1	3	420.396	3.288	50	10		HGCAHM
COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1	ZINC000102004885	560807280	/nfs/dbraw/zinc/80/72/80/560807280.db2.gz	YSVKRYZWYMEBMB-BHIFYINESA-N	-1	3	416.433	3.452	50	10		HGCAHM
O=C1c2ccccc2N[C@@H](c2cc(Cl)ccc2[O-])N1CCCN1CCOCC1	ZINC000012609184	568871402	/nfs/dbraw/zinc/87/14/02/568871402.db2.gz	OASGWFCSWKTHNJ-HXUWFJFHSA-N	-1	3	401.894	3.334	50	10		HGCAHM
COc1ccc(CN2CCN(Cc3cc(Cl)ccc3[O-])C[C@H]2CCO)c(F)c1	ZINC000104493494	569008888	/nfs/dbraw/zinc/00/88/88/569008888.db2.gz	DGHNKBDGXNGBKW-GOSISDBHSA-N	-1	3	408.901	3.262	50	10		HGCAHM
O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1	ZINC000022989684	558529243	/nfs/dbraw/zinc/52/92/43/558529243.db2.gz	FDEYTFGDASRZKM-UHFFFAOYSA-N	-1	3	400.475	3.191	50	10		HGCAHM
COc1ccc2[nH]cc(/C=C3\SC(=S)N([N-]C(=O)c4cccnc4)C3=O)c2c1	ZINC000013692397	558573732	/nfs/dbraw/zinc/57/37/32/558573732.db2.gz	XWESRLPJPHBJBK-APSNUPSMSA-N	-1	3	410.480	3.118	50	10		HGCAHM
COc1ccc2nc(/C=C3\SC(=S)N([N-]C(=O)c4ccncc4)C3=O)ccc2c1	ZINC000013721469	558582333	/nfs/dbraw/zinc/58/23/33/558582333.db2.gz	UJFMQFHJVYUCSD-BOPFTXTBSA-N	-1	3	422.491	3.185	50	10		HGCAHM
Cc1cc(C)n(-c2ccc(CNCc3cc(O)cc(Br)c3[O-])cn2)n1	ZINC000095467805	568624742	/nfs/dbraw/zinc/62/47/42/568624742.db2.gz	OEYOVYSNAQEJCZ-UHFFFAOYSA-N	-1	3	403.280	3.348	50	10		HGCAHM
CCN1CCN(Cc2c([O-])ccc3cc(-c4cc(OC)ccc4OC)c(=O)oc32)CC1	ZINC000020755932	568641492	/nfs/dbraw/zinc/64/14/92/568641492.db2.gz	WFNXXCNANCHJHN-UHFFFAOYSA-N	-1	3	424.497	3.320	50	10	biogenic	HGCAHM
CC(C)(C)C1(C)OC(=O)C(=Cc2ccc([O-])c(I)c2)C(=O)O1	ZINC000001147531	568773857	/nfs/dbraw/zinc/77/38/57/568773857.db2.gz	HLSJGVZJLUPYFN-UHFFFAOYSA-N	-1	3	416.211	3.243	50	10		HGCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S	ZINC000001230951	568877752	/nfs/dbraw/zinc/87/77/52/568877752.db2.gz	PYENDFLGJXNEFW-SFQUDFHCSA-N	-1	3	413.524	3.307	50	10		HGCAHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O	ZINC000239438971	569054401	/nfs/dbraw/zinc/05/44/01/569054401.db2.gz	ZGNWMGQGNCLURU-YPAWHYETSA-N	-1	3	416.433	3.452	50	10		HGCAHM
O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCN(c4cnccn4)CC3)c12	ZINC000252496563	569290913	/nfs/dbraw/zinc/29/09/13/569290913.db2.gz	PLOJBXJLKRQLFR-UHFFFAOYSA-N	-1	3	404.426	3.075	50	10	biogenic	HGCAHM
O=C([N-]N1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccccc1Br	ZINC000008820724	571121718	/nfs/dbraw/zinc/12/17/18/571121718.db2.gz	AVTCQMAYPFNJDE-LCYFTJDESA-N	-1	3	420.313	3.390	50	10		HGCAHM
COC(=O)Cc1c(C)c2ccc([O-])c(CNCc3ccc(Cl)cc3)c2oc1=O	ZINC000009420732	571256964	/nfs/dbraw/zinc/25/69/64/571256964.db2.gz	AOCWLLUGRODODN-UHFFFAOYSA-N	-1	3	401.846	3.466	50	10		HGCAHM
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccncc1	ZINC000000686253	132230883	/nfs/dbraw/zinc/23/08/83/132230883.db2.gz	BOSYWJXAZOVJPK-SFQUDFHCSA-N	-1	3	420.469	3.460	50	10		HGCAHM
O=C([N-]N1C(=O)/C(=C\C=C\c2ccco2)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000012492108	558423786	/nfs/dbraw/zinc/42/37/86/558423786.db2.gz	WRCBZVLAZJQUBW-BOAPOFAJSA-N	-1	3	401.425	3.290	50	10		HGCAHM
CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1OC	ZINC000012733630	558457455	/nfs/dbraw/zinc/45/74/55/558457455.db2.gz	UBAKXTUFWHRBGH-WJDWOHSUSA-N	-1	3	415.496	3.035	50	10		HGCAHM
O=C(NN1C(=O)/C(=C/c2cccc3cccnc23)SC1=S)c1ccc([O-])cc1	ZINC000013689248	558571634	/nfs/dbraw/zinc/57/16/34/558571634.db2.gz	DFIJOWVVFGAQRA-WJDWOHSUSA-N	-1	3	407.476	3.487	50	10		HGCAHM
COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1[O-]	ZINC000039948436	558822741	/nfs/dbraw/zinc/82/27/41/558822741.db2.gz	JNZSQGFQTPSVAW-UHFFFAOYSA-N	-1	3	405.200	3.346	50	10		HGCAHM
O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000013804855	558883298	/nfs/dbraw/zinc/88/32/98/558883298.db2.gz	ZYLNGPQLLWQJDG-NJDAHSKKSA-N	-1	3	420.396	3.288	50	10		HGCAHM
COc1cc(/C=C2/C(=N)N3C(SCC(C)C)=NSC3=NC2=O)cc(OC)c1[O-]	ZINC000020114781	568589516	/nfs/dbraw/zinc/58/95/16/568589516.db2.gz	PELCDVSVEIAZKO-JMTBNFJYSA-N	-1	3	420.516	3.375	50	10		HGCAHM
CCN(Cc1cc(Br)ccc1[O-])C(=O)c1ccc(-n2cncn2)cc1	ZINC000084774826	568959243	/nfs/dbraw/zinc/95/92/43/568959243.db2.gz	XDICOCPNYAJZAV-UHFFFAOYSA-N	-1	3	401.264	3.398	50	10		HGCAHM
COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3[O-])C2=O)cc1	ZINC000001506068	569006839	/nfs/dbraw/zinc/00/68/39/569006839.db2.gz	RXTJUSPBUIZEHM-MHWRWJLKSA-N	-1	3	400.481	3.241	50	10		HGCAHM
N=C1/C(=C/c2cc(Br)ccc2[O-])C(=O)N=C2SC(C(F)(F)F)=NN21	ZINC000008721694	571107291	/nfs/dbraw/zinc/10/72/91/571107291.db2.gz	SWSUORRFDDYICL-DSDGHTGGSA-N	-1	3	419.182	3.336	50	10		HGCAHM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)N3CCCC3)ccc21	ZINC000008801037	571120681	/nfs/dbraw/zinc/12/06/81/571120681.db2.gz	FVNYBRCDPWRPBI-FQEVSTJZSA-N	-1	3	421.513	3.073	50	10		HGCAHM
Cc1cc(C(=O)COC(=O)c2ccc([O-])cc2O)c(C)n1-c1ccc2c(c1)OCCO2	ZINC000021135800	558431914	/nfs/dbraw/zinc/43/19/14/558431914.db2.gz	QZQHPPLQZUSTJJ-UHFFFAOYSA-N	-1	3	423.421	3.316	50	10		HGCAHM
COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2c1	ZINC000025666676	558647175	/nfs/dbraw/zinc/64/71/75/558647175.db2.gz	XZAJBRACULIGSJ-UHFFFAOYSA-N	-1	3	418.540	3.122	50	10		HGCAHM
CCOC(=O)N1CCN(Cc2cc(-c3cc(OC)ccc3OC)ccc2[O-])CC1	ZINC000014994319	558695531	/nfs/dbraw/zinc/69/55/31/558695531.db2.gz	OGPKHXZXHMNMSM-UHFFFAOYSA-N	-1	3	400.475	3.351	50	10		HGCAHM
COc1ccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)c(OC)c1	ZINC000019361430	558876400	/nfs/dbraw/zinc/87/64/00/558876400.db2.gz	LDCDUMXMBXYQFB-UHFFFAOYSA-N	-1	3	421.335	3.490	50	10		HGCAHM
CN1CCN(Cc2c([O-])ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)CC1	ZINC000020605023	568636216	/nfs/dbraw/zinc/63/62/16/568636216.db2.gz	OCCOMEQHDOXWES-UHFFFAOYSA-N	-1	3	418.449	3.019	50	10		HGCAHM
CCOC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1cc(OC)c(OC)cc1OC	ZINC000027520830	569328127	/nfs/dbraw/zinc/32/81/27/569328127.db2.gz	BBDSYBBSZJYEGI-BOPFTXTBSA-N	-1	3	424.453	3.452	50	10		HGCAHM
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccncc1	ZINC000001093854	132236896	/nfs/dbraw/zinc/23/68/96/132236896.db2.gz	VKNMZUCCYVZESK-SFQUDFHCSA-N	-1	3	404.401	3.295	50	10		HGCAHM
O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C\c1ccccc1[O-]	ZINC000005163100	132303415	/nfs/dbraw/zinc/30/34/15/132303415.db2.gz	AIRGHPVBQNHECC-AQTBWJFISA-N	-1	3	410.455	3.093	50	10		HGCAHM
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)ccc1O	ZINC000002361779	557340487	/nfs/dbraw/zinc/34/04/87/557340487.db2.gz	QQXHBOXKZZNQQS-YBEGLDIGSA-N	-1	3	416.480	3.043	50	10		HGCAHM
Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c2ccccc21	ZINC000013769145	558591441	/nfs/dbraw/zinc/59/14/41/558591441.db2.gz	XGLNHBUVBCHONB-YVLHZVERSA-N	-1	3	409.492	3.430	50	10		HGCAHM
O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C\c1ccc([O-])cc1	ZINC000013811331	558595710	/nfs/dbraw/zinc/59/57/10/558595710.db2.gz	QAJPEGZTJFBKHU-AQTBWJFISA-N	-1	3	410.455	3.093	50	10		HGCAHM
Cn1cccc1/C=C1\SC(=S)N([N-]C(=O)c2ccccc2Br)C1=O	ZINC000013777203	558868392	/nfs/dbraw/zinc/86/83/92/558868392.db2.gz	MEQUVIBWCCIZSW-LCYFTJDESA-N	-1	3	422.329	3.334	50	10		HGCAHM
O=C([N-]N1C(=O)S/C(=C\c2cccc(O)c2)C1=S)c1cccc([N+](=O)[O-])c1	ZINC000033344425	559064985	/nfs/dbraw/zinc/06/49/85/559064985.db2.gz	WSEIIZJFRNPLSE-ZSOIEALJSA-N	-1	3	401.425	3.483	50	10		HGCAHM
COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)C[C@H]1OCCc2ccccc21	ZINC000095465455	568623387	/nfs/dbraw/zinc/62/33/87/568623387.db2.gz	BAMJKLFJHFZPPM-LJQANCHMSA-N	-1	3	403.862	3.251	50	10		HGCAHM
COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(CN4CCN(C)CC4)c32)cc1	ZINC000019794012	569430072	/nfs/dbraw/zinc/43/00/72/569430072.db2.gz	UOKBUZASIGPLHL-UHFFFAOYSA-N	-1	3	409.486	3.455	50	10		HGCAHM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3cccs3)N3CCCCC3)ccc21	ZINC000008801554	571120772	/nfs/dbraw/zinc/12/07/72/571120772.db2.gz	ZRRDNXMXRUVYTQ-LJQANCHMSA-N	-1	3	405.589	3.246	50	10		HGCAHM