smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2	ZINC000013567330	519081351	/nfs/dbraw/zinc/08/13/51/519081351.db2.gz	DYHULSQAEVQZLV-QGZVFWFLSA-N	-1	1	449.532	4.110	40	30		IIEBMM
CC(C)C(=O)c1c(O)cc([O-])c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O	ZINC000100066671	557220883	/nfs/dbraw/zinc/22/08/83/557220883.db2.gz	JUXUXBIHGDQKND-CQSZACIVSA-N	-1	1	432.513	4.398	40	30	biogenic,in-vitro	IIEBMM
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000001580163	555704229	/nfs/dbraw/zinc/70/42/29/555704229.db2.gz	DRSAQNVCIFAYMS-UHFFFAOYSA-N	-1	1	442.262	4.239	40	30		IIEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2	ZINC000013567329	519081101	/nfs/dbraw/zinc/08/11/01/519081101.db2.gz	DYHULSQAEVQZLV-KRWDZBQOSA-N	-1	1	449.532	4.110	40	30		IIEBMM
CCN(CC)c1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673930	520921799	/nfs/dbraw/zinc/92/17/99/520921799.db2.gz	UIMPIVHQLXPGTC-NRFANRHFSA-N	-1	1	447.583	4.171	40	30		IIEBMM
COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)c1	ZINC000085409753	524910958	/nfs/dbraw/zinc/91/09/58/524910958.db2.gz	YMFPONMJUUBOLR-INIZCTEOSA-N	-1	1	428.491	4.005	40	30		IIEBMM
C=CCSc1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)s1	ZINC000225497265	556682462	/nfs/dbraw/zinc/68/24/62/556682462.db2.gz	FBRURKBZDORVOF-UHFFFAOYSA-N	-1	1	446.579	4.178	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000408901716	556882809	/nfs/dbraw/zinc/88/28/09/556882809.db2.gz	AVRDLIYBKUEWBJ-XDHOZWIPSA-N	-1	1	435.936	4.156	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(=O)[N-]C1=S	ZINC000408902385	556885227	/nfs/dbraw/zinc/88/52/27/556885227.db2.gz	IFAYGCVUZVKVMZ-OQLLNIDSSA-N	-1	1	434.348	4.214	40	30		IIEBMM
N#CCc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1	ZINC000216475601	557147306	/nfs/dbraw/zinc/14/73/06/557147306.db2.gz	JGQIVNVZNZFZTC-UHFFFAOYSA-N	-1	1	425.897	4.459	40	30		IIEBMM
C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1	ZINC000223968041	557394929	/nfs/dbraw/zinc/39/49/29/557394929.db2.gz	QHAHMLNWVOEZMA-UHFFFAOYSA-N	-1	1	426.469	4.444	40	30		IIEBMM
COc1ccccc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000066091548	524533692	/nfs/dbraw/zinc/53/36/92/524533692.db2.gz	KYIGIDXADYNZPZ-OAQYLSRUSA-N	-1	1	430.416	4.386	40	30		IIEBMM
COc1cc(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c([O-])c([N+](=O)[O-])c1	ZINC000016310600	556599693	/nfs/dbraw/zinc/59/96/93/556599693.db2.gz	GEJHSDAGFYGGMJ-LPYMAVHISA-N	-1	1	441.465	4.169	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)[N-]C1=S	ZINC000408902208	556884952	/nfs/dbraw/zinc/88/49/52/556884952.db2.gz	LXOADEDFDVYVKB-RCCKNPSSSA-N	-1	1	428.513	4.232	40	30		IIEBMM
Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1/C=N\[O-]	ZINC000409265755	557039127	/nfs/dbraw/zinc/03/91/27/557039127.db2.gz	OPVWPXJJEGDMFD-UWVJOHFNSA-N	-1	1	442.107	4.346	40	30		IIEBMM
COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1O	ZINC000038182139	557224012	/nfs/dbraw/zinc/22/40/12/557224012.db2.gz	YIZNCUCFPSXVQW-UBKPWBPPSA-N	-1	1	446.051	4.290	40	30		IIEBMM
O=C(/C=C1\C(=O)C=C(c2ccccc2)NN1C(=O)c1ccccc1[O-])c1ccc(Cl)cc1	ZINC000100932868	557278857	/nfs/dbraw/zinc/27/88/57/557278857.db2.gz	LRFQIUATSKNMKK-RCCKNPSSSA-N	-1	1	444.874	4.383	40	30		IIEBMM
CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[N-]C1=S	ZINC000059182278	568781262	/nfs/dbraw/zinc/78/12/62/568781262.db2.gz	GNFPDZPHROPTJM-MHWRWJLKSA-N	-1	1	438.578	4.393	40	30		IIEBMM
CCOc1cc(/C=N/[O-])cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000409076085	556944117	/nfs/dbraw/zinc/94/41/17/556944117.db2.gz	XOXKVNKIZXDISA-GIJQJNRQSA-N	-1	1	434.695	4.077	40	30		IIEBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1	ZINC000224012626	525079363	/nfs/dbraw/zinc/07/93/63/525079363.db2.gz	TUBOSKHYAACKBH-UHFFFAOYSA-N	-1	1	435.505	4.123	40	30		IIEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccn2)cc1	ZINC000005920777	556827680	/nfs/dbraw/zinc/82/76/80/556827680.db2.gz	ZQJJERPPYVKVTQ-IBGZPJMESA-N	-1	1	434.473	4.103	40	30		IIEBMM
[O-]/N=C/c1ccccc1OCc1nc2ccccc2nc1COc1ccccc1/C=N/O	ZINC000016449068	556608942	/nfs/dbraw/zinc/60/89/42/556608942.db2.gz	CNCBBEYXVOCVMQ-BKHCZYBLSA-N	-1	1	428.448	4.404	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000408903393	556885774	/nfs/dbraw/zinc/88/57/74/556885774.db2.gz	SOMHUNSQXRZRDL-DEDYPNTBSA-N	-1	1	449.963	4.464	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C(=O)[N-]C1=S	ZINC000408903334	556885833	/nfs/dbraw/zinc/88/58/33/556885833.db2.gz	QYPZWVOJDNKLNV-OQLLNIDSSA-N	-1	1	434.348	4.214	40	30		IIEBMM
O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O	ZINC000409038299	556927930	/nfs/dbraw/zinc/92/79/30/556927930.db2.gz	FEGGYWMIUVEXSN-UHFFFAOYSA-N	-1	1	436.291	4.197	40	30		IIEBMM
C=CCOc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)c1	ZINC000224044314	557397314	/nfs/dbraw/zinc/39/73/14/557397314.db2.gz	DGNWINAWOKHVSL-UHFFFAOYSA-N	-1	1	438.505	4.313	40	30		IIEBMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccccc3O)c([N+](=O)[O-])c2)c(C)c1	ZINC000012584796	525302947	/nfs/dbraw/zinc/30/29/47/525302947.db2.gz	KAYRIVBTSVEWHP-LPYMAVHISA-N	-1	1	440.481	4.164	40	30		IIEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)C(=O)[N-]C1=S	ZINC000223612511	557327305	/nfs/dbraw/zinc/32/73/05/557327305.db2.gz	KDPVBVFPPDZUHX-JJBLJPBOSA-N	-1	1	425.598	4.308	40	30		IIEBMM
C=CCOc1ccc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1	ZINC000408635288	556012562	/nfs/dbraw/zinc/01/25/62/556012562.db2.gz	ZWMJRRIQPFMBFC-GRSHGNNSSA-N	-1	1	439.493	4.272	40	30		IIEBMM
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)c1	ZINC000085409750	524891856	/nfs/dbraw/zinc/89/18/56/524891856.db2.gz	YMFPONMJUUBOLR-MRXNPFEDSA-N	-1	1	428.491	4.005	40	30		IIEBMM
N#CCc1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)cc1	ZINC000020485419	526483844	/nfs/dbraw/zinc/48/38/44/526483844.db2.gz	UOHDHASWKPLUGG-UHFFFAOYSA-N	-1	1	425.897	4.459	40	30		IIEBMM
C#CCOc1ccc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1	ZINC000408633031	556007317	/nfs/dbraw/zinc/00/73/17/556007317.db2.gz	VBQUCVVTZQTOGW-WQRHYEAKSA-N	-1	1	441.896	4.364	40	30		IIEBMM
CC(=NNc1nnc(SCC(=O)Nc2nc3ccccc3s2)[n-]1)c1cccs1	ZINC000020159935	556993693	/nfs/dbraw/zinc/99/36/93/556993693.db2.gz	XJHWEXLXSYTNHF-UFFVCSGVSA-N	-1	1	429.556	4.043	40	30		IIEBMM
COc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1[O-]	ZINC000038162404	557223110	/nfs/dbraw/zinc/22/31/10/557223110.db2.gz	ODXFVHUEBSYQSA-UBKPWBPPSA-N	-1	1	446.051	4.290	40	30		IIEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1	ZINC000026116695	569242358	/nfs/dbraw/zinc/24/23/58/569242358.db2.gz	UMVBXYXNFONYBR-UHFFFAOYSA-N	-1	1	446.594	4.400	40	30		IIEBMM
CCCOc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000022607025	520434149	/nfs/dbraw/zinc/43/41/49/520434149.db2.gz	LCFSIKUFNBSEHH-HXUWFJFHSA-N	-1	1	434.540	4.114	40	30		IIEBMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2/C(=N/O)c2ccccc2)cc1	ZINC000016321376	556600345	/nfs/dbraw/zinc/60/03/45/556600345.db2.gz	HBRCOLXFNFUGQI-DARPEHSRSA-N	-1	1	443.912	4.326	40	30		IIEBMM
C=CCSc1nnc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccccc3)c2)s1	ZINC000222535970	556878741	/nfs/dbraw/zinc/87/87/41/556878741.db2.gz	AXDLMOUQPZPOAE-UHFFFAOYSA-N	-1	1	446.579	4.178	40	30		IIEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1	ZINC000026115364	557442718	/nfs/dbraw/zinc/44/27/18/557442718.db2.gz	PACAHGUTYMUWDJ-UHFFFAOYSA-N	-1	1	432.567	4.010	40	30		IIEBMM
C=C(C)[C@@H](O)Cc1c([O-])c2c(occ(-c3ccc(O)cc3O)c2=O)c2c1OC(C)(C)C=C2	ZINC000225461314	560043171	/nfs/dbraw/zinc/04/31/71/560043171.db2.gz	RXHIWXYUYMRPNR-SFHVURJKSA-N	-1	1	436.460	4.241	40	30	biogenic,in-vitro	IIEBMM
Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2ccc(C(=O)[O-])cc2)n1	ZINC000585294609	568633201	/nfs/dbraw/zinc/63/32/01/568633201.db2.gz	SGQKPHTUPFPTGO-JOCHJYFZSA-N	-1	1	428.496	4.221	40	30		IIEBMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCCCCC1	ZINC000026120053	569242461	/nfs/dbraw/zinc/24/24/61/569242461.db2.gz	XCDFHWJSGHVVPL-UHFFFAOYSA-N	-1	1	443.594	4.292	40	30		IIEBMM
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccncc1	ZINC000040161284	518452550	/nfs/dbraw/zinc/45/25/50/518452550.db2.gz	VWSHSNNXEZKMML-XKZIYDEJSA-N	-1	1	445.888	4.280	40	30		IIEBMM
COc1ccccc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000066091549	524533285	/nfs/dbraw/zinc/53/32/85/524533285.db2.gz	KYIGIDXADYNZPZ-NRFANRHFSA-N	-1	1	430.416	4.386	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2cc(Br)c(Sc3ccccc3)o2)C(=O)[N-]C1=S	ZINC000408960742	556899563	/nfs/dbraw/zinc/89/95/63/556899563.db2.gz	IJLARYIDUSCMSX-UKTHLTGXSA-N	-1	1	449.351	4.006	40	30		IIEBMM
C=CCSc1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2C)s1	ZINC000224052059	557397717	/nfs/dbraw/zinc/39/77/17/557397717.db2.gz	QWZJSUSZJBJTDA-UHFFFAOYSA-N	-1	1	446.579	4.178	40	30		IIEBMM
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccccc2OCC#N)C(=O)[O-])n1	ZINC000408631563	556003211	/nfs/dbraw/zinc/00/32/11/556003211.db2.gz	KIQZVEICVSUQRT-YVLHZVERSA-N	-1	1	442.884	4.254	40	30		IIEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccn2)cc1	ZINC000005920404	556827346	/nfs/dbraw/zinc/82/73/46/556827346.db2.gz	ZQJJERPPYVKVTQ-LJQANCHMSA-N	-1	1	434.473	4.103	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2cccc3ccccc32)C(=O)[N-]C1=S	ZINC000408902272	556885072	/nfs/dbraw/zinc/88/50/72/556885072.db2.gz	MQSLFRJXWNONSB-RCCKNPSSSA-N	-1	1	428.513	4.232	40	30		IIEBMM
O=C(CSc1nnc(NN=Cc2cccs2)[n-]1)Nc1c(Cl)cccc1Cl	ZINC000020429050	557016151	/nfs/dbraw/zinc/01/61/51/557016151.db2.gz	NIMCALHBCRHXSA-CNHKJKLMSA-N	-1	1	427.342	4.350	40	30		IIEBMM
C=CCOc1cccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1	ZINC000224081852	557401520	/nfs/dbraw/zinc/40/15/20/557401520.db2.gz	WQZJMWFJMOELCT-UHFFFAOYSA-N	-1	1	436.533	4.324	40	30		IIEBMM
O=C([O-])c1cccc(/N=C/c2cc(Br)cc(I)c2O)c1	ZINC000090548757	568887565	/nfs/dbraw/zinc/88/75/65/568887565.db2.gz	AKXFVKSDSBMLSU-REZTVBANSA-N	-1	1	446.038	4.208	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[N-]C1=S	ZINC000231389623	569185954	/nfs/dbraw/zinc/18/59/54/569185954.db2.gz	VGJPEBQHKSGHTN-LICLKQGHSA-N	-1	1	447.343	4.385	40	30		IIEBMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3CCCC[C@@H]3C)c([N+](=O)[O-])c2)cc1	ZINC000012573432	524691549	/nfs/dbraw/zinc/69/15/49/524691549.db2.gz	XQJPKWWCJDLHFB-DLFJBECYSA-N	-1	1	432.502	4.382	40	30		IIEBMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccc(O)cc1	ZINC000012529134	527339765	/nfs/dbraw/zinc/33/97/65/527339765.db2.gz	AKUIEYVZRXCEMZ-CIAFOILYSA-N	-1	1	446.872	4.201	40	30		IIEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1	ZINC000408693479	556099321	/nfs/dbraw/zinc/09/93/21/556099321.db2.gz	WGOSVHLWHINXNL-UHFFFAOYSA-N	-1	1	444.553	4.077	40	30		IIEBMM
Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\[O-])cc1	ZINC000409263975	557041498	/nfs/dbraw/zinc/04/14/98/557041498.db2.gz	IWSIVGFJIMKACW-UWVJOHFNSA-N	-1	1	442.107	4.346	40	30		IIEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)C(=O)[N-]C1=S	ZINC000260567271	557296926	/nfs/dbraw/zinc/29/69/26/557296926.db2.gz	KDPVBVFPPDZUHX-BKAYVGFPSA-N	-1	1	425.598	4.308	40	30		IIEBMM
O=C([O-])c1nc(Cl)c(Cl)c([N-][NH+]=Cc2ccc(N3CCOCC3)s2)c1Cl	ZINC000009465014	569296656	/nfs/dbraw/zinc/29/66/56/569296656.db2.gz	BDRKMJKPMYMANI-FBCYGCLPSA-N	-1	1	435.720	4.084	40	30		IIEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)[N-]C(=O)NNc1ccc(F)c(Cl)c1	ZINC000001857848	555720842	/nfs/dbraw/zinc/72/08/42/555720842.db2.gz	UDAORYZVAIOEBK-UHFFFAOYSA-N	-1	1	438.333	4.382	40	30		IIEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)N=C([O-])NNc1ccc(F)c(Cl)c1	ZINC000001857848	555720847	/nfs/dbraw/zinc/72/08/47/555720847.db2.gz	UDAORYZVAIOEBK-UHFFFAOYSA-N	-1	1	438.333	4.382	40	30		IIEBMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCC(C)CC1	ZINC000026118640	569242497	/nfs/dbraw/zinc/24/24/97/569242497.db2.gz	DUDXLWNKFKDSCD-UHFFFAOYSA-N	-1	1	443.594	4.147	40	30		IIEBMM
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000033596112	569261746	/nfs/dbraw/zinc/26/17/46/569261746.db2.gz	CSYDQWAKAVJGPK-MWYAZZEHSA-N	-1	1	435.358	4.425	40	30		IIEBMM
CCOC(=O)C(C#N)=N[N-]c1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC	ZINC000003162764	569441023	/nfs/dbraw/zinc/44/10/23/569441023.db2.gz	HSMBPCNYTSWLCU-PCLIKHOPSA-N	-1	1	435.267	4.109	40	30		IIEBMM
O=C([O-])c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1	ZINC000409094217	556949882	/nfs/dbraw/zinc/94/98/82/556949882.db2.gz	CCOFIKDNYVAETO-REZTVBANSA-N	-1	1	446.038	4.208	40	30		IIEBMM
N#CCc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	ZINC000223975027	557537592	/nfs/dbraw/zinc/53/75/92/557537592.db2.gz	WCQYBERSQMYZHZ-UHFFFAOYSA-N	-1	1	425.897	4.459	40	30		IIEBMM
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])cc1	ZINC000016310596	556599666	/nfs/dbraw/zinc/59/96/66/556599666.db2.gz	BDTSHEJDJZZRDU-LPYMAVHISA-N	-1	1	425.466	4.469	40	30		IIEBMM
C=CCSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)s1	ZINC000225029613	556675915	/nfs/dbraw/zinc/67/59/15/556675915.db2.gz	YOLJELFFKUVBGD-UHFFFAOYSA-N	-1	1	446.579	4.178	40	30		IIEBMM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	ZINC000006445245	556833484	/nfs/dbraw/zinc/83/34/84/556833484.db2.gz	ATKXTNVGCZPMAO-FQEVSTJZSA-N	-1	1	434.835	4.247	40	30		IIEBMM
CC(C)NC(=CC([O-])(C(F)(F)F)C(F)(F)F)CC(N)(C(F)(F)F)C(F)(F)F	ZINC000100086646	557240262	/nfs/dbraw/zinc/24/02/62/557240262.db2.gz	KTJWZTDGPOHELR-GOTRBWPWSA-N	-1	1	430.233	4.294	40	30		IIEBMM
N#CCc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)cc1	ZINC000224030860	557547885	/nfs/dbraw/zinc/54/78/85/557547885.db2.gz	JCKQUBDDUDNHNG-UHFFFAOYSA-N	-1	1	425.897	4.459	40	30		IIEBMM
Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2ccc(C(=O)[O-])cc2)n1	ZINC000585294611	568632921	/nfs/dbraw/zinc/63/29/21/568632921.db2.gz	SGQKPHTUPFPTGO-QFIPXVFZSA-N	-1	1	428.496	4.221	40	30		IIEBMM
COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc(I)c1[O-]	ZINC000108033597	569252161	/nfs/dbraw/zinc/25/21/61/569252161.db2.gz	ANZZQNKNBWBICU-UHFFFAOYSA-N	-1	1	443.244	4.188	40	30		IIEBMM
O=C(Nc1ccccc1)C(=N[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c[nH]c2ccccc12	ZINC000015134695	527389138	/nfs/dbraw/zinc/38/91/38/527389138.db2.gz	VMCYWPNVDOJHSB-YYADALCUSA-N	-1	1	444.407	4.439	40	30		IIEBMM
C=CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408604468	555974638	/nfs/dbraw/zinc/97/46/38/555974638.db2.gz	JPWWJYLJHCBNTP-UHFFFAOYSA-N	-1	1	434.275	4.054	40	30		IIEBMM
C=CCSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)s1	ZINC000225003384	556673845	/nfs/dbraw/zinc/67/38/45/556673845.db2.gz	OUOQONGVCUREBN-UHFFFAOYSA-N	-1	1	446.579	4.178	40	30		IIEBMM
CCCOc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000022607027	520424108	/nfs/dbraw/zinc/42/41/08/520424108.db2.gz	LCFSIKUFNBSEHH-FQEVSTJZSA-N	-1	1	434.540	4.114	40	30		IIEBMM
CCN(CC)c1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673927	520923718	/nfs/dbraw/zinc/92/37/18/520923718.db2.gz	UIMPIVHQLXPGTC-OAQYLSRUSA-N	-1	1	447.583	4.171	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)[N-]C1=S	ZINC000408903810	556886033	/nfs/dbraw/zinc/88/60/33/556886033.db2.gz	ZUHFKQHSNUZHBM-CPNJWEJPSA-N	-1	1	449.963	4.464	40	30		IIEBMM
CC(C)NC(=CC([O-])(C(F)(F)F)C(F)(F)F)CC(N)(C(F)(F)F)C(F)(F)F	ZINC000095698387	557159898	/nfs/dbraw/zinc/15/98/98/557159898.db2.gz	KTJWZTDGPOHELR-RROVHIOVSA-N	-1	1	430.233	4.294	40	30		IIEBMM
COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1[O-]	ZINC000036490173	522007503	/nfs/dbraw/zinc/00/75/03/522007503.db2.gz	RBXGDKKYWQLZGY-IDUWFGFVSA-N	-1	1	445.067	4.280	40	30		IIEBMM
C#CCOc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1OC	ZINC000408633566	556008519	/nfs/dbraw/zinc/00/85/19/556008519.db2.gz	KPAJDMCPAFDSNR-PDGQHHTCSA-N	-1	1	441.896	4.364	40	30		IIEBMM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	ZINC000006445221	556833404	/nfs/dbraw/zinc/83/34/04/556833404.db2.gz	ATKXTNVGCZPMAO-HXUWFJFHSA-N	-1	1	434.835	4.247	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)cc2)C(=O)[N-]C1=S	ZINC000408903780	556886065	/nfs/dbraw/zinc/88/60/65/556886065.db2.gz	YYHJBKHIRUNKRG-PXLXIMEGSA-N	-1	1	428.513	4.232	40	30		IIEBMM
C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c1	ZINC000223968119	557395024	/nfs/dbraw/zinc/39/50/24/557395024.db2.gz	HWVOSTZNKBCMLJ-UHFFFAOYSA-N	-1	1	426.469	4.444	40	30		IIEBMM
C=CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)cc1	ZINC000224075286	557399973	/nfs/dbraw/zinc/39/99/73/557399973.db2.gz	GQQZKICHFXMVKH-UHFFFAOYSA-N	-1	1	436.533	4.324	40	30		IIEBMM
COCCN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)S/C1=N\c1ccccc1	ZINC000015012596	556483764	/nfs/dbraw/zinc/48/37/64/556483764.db2.gz	UZZHNTROEXZQBA-CUNGHOPLSA-N	-1	1	433.327	4.405	40	30		IIEBMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccco3)c([N+](=O)[O-])c2)c(C)c1	ZINC000009090831	569293712	/nfs/dbraw/zinc/29/37/12/569293712.db2.gz	CGNWCWKYDXTDIP-RCCKNPSSSA-N	-1	1	428.470	4.442	40	30		IIEBMM
O=C1CCCC2=C1[C@H](c1cccc3ccccc31)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673968	526969885	/nfs/dbraw/zinc/96/98/85/526969885.db2.gz	NUODCYQPSGWLBY-NRFANRHFSA-N	-1	1	426.520	4.478	40	30		IIEBMM
C=CCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1[O-]	ZINC000408605539	555966088	/nfs/dbraw/zinc/96/60/88/555966088.db2.gz	LYTMMLUBZHUDFI-UHFFFAOYSA-N	-1	1	434.275	4.054	40	30		IIEBMM
C=CCOc1cccc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])c1	ZINC000408630999	556001935	/nfs/dbraw/zinc/00/19/35/556001935.db2.gz	BNWJPKBBPLHNST-GRSHGNNSSA-N	-1	1	439.493	4.272	40	30		IIEBMM
COc1cc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn32)c([N+](=O)[O-])cc1[O-]	ZINC000408730691	556186488	/nfs/dbraw/zinc/18/64/88/556186488.db2.gz	UBFLANMZFSCPCV-FSJBWODESA-N	-1	1	434.408	4.089	40	30		IIEBMM
COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)[O-]	ZINC000409098749	556954335	/nfs/dbraw/zinc/95/43/35/556954335.db2.gz	JRUYLBPLENOSCQ-QPJQQBGISA-N	-1	1	447.753	4.185	40	30		IIEBMM
C=CCOc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)cc1	ZINC000224044240	557397643	/nfs/dbraw/zinc/39/76/43/557397643.db2.gz	COAMMLSXCZAEKP-UHFFFAOYSA-N	-1	1	438.505	4.313	40	30		IIEBMM
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccncc1	ZINC000020755375	518464565	/nfs/dbraw/zinc/46/45/65/518464565.db2.gz	VWSHSNNXEZKMML-LPYMAVHISA-N	-1	1	445.888	4.280	40	30		IIEBMM
CC(=NNc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)[n-]1)c1cccs1	ZINC000020159926	556993451	/nfs/dbraw/zinc/99/34/51/556993451.db2.gz	FFPQAPNFXXFNAK-AUEPDCJTSA-N	-1	1	440.476	4.452	40	30		IIEBMM
Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\[O-])c1	ZINC000409258843	557036345	/nfs/dbraw/zinc/03/63/45/557036345.db2.gz	VQUBWIAGBARLOR-UWVJOHFNSA-N	-1	1	442.107	4.346	40	30		IIEBMM
C=CCOc1c(Br)cc(CNn2c(=S)[n-]nc2-c2ccncc2)cc1OC	ZINC000022111384	557179002	/nfs/dbraw/zinc/17/90/02/557179002.db2.gz	AWRCPSHYQLALAH-UHFFFAOYSA-N	-1	1	448.346	4.082	40	30		IIEBMM
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(C=C2C(=O)c3ccccc3C2=O)c1[O-]	ZINC000059608773	522310370	/nfs/dbraw/zinc/31/03/70/522310370.db2.gz	QJNFJEKCPNQLBH-UHFFFAOYSA-N	-1	1	436.419	4.326	40	30		IIEBMM
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cccc(OCC#N)c2)C(=O)[O-])n1	ZINC000408632522	556006755	/nfs/dbraw/zinc/00/67/55/556006755.db2.gz	QVDHSPFDJMXPKK-YVLHZVERSA-N	-1	1	442.884	4.254	40	30		IIEBMM
COc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])ccc1OCC#N	ZINC000408634846	556015220	/nfs/dbraw/zinc/01/52/20/556015220.db2.gz	VOKQJLYDVRLUGV-BOPFTXTBSA-N	-1	1	442.884	4.254	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[N-]C1=S	ZINC000111507906	557228768	/nfs/dbraw/zinc/22/87/68/557228768.db2.gz	OIQCTMLDSZROQO-MHWRWJLKSA-N	-1	1	447.343	4.385	40	30		IIEBMM
CCCCCCCCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408539163	555790180	/nfs/dbraw/zinc/79/01/80/555790180.db2.gz	UKNFPNRGIGWWKF-UHFFFAOYSA-N	-1	1	439.375	4.103	40	30		IIEBMM
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)cc1	ZINC000224562788	556636360	/nfs/dbraw/zinc/63/63/60/556636360.db2.gz	VMAUEEDVTXPURJ-UHFFFAOYSA-N	-1	1	438.505	4.313	40	30		IIEBMM
C=CCN1C(=O)S/C(=C/c2cc(OC)c([O-])c(Br)c2Br)C1=O	ZINC000409067155	556942167	/nfs/dbraw/zinc/94/21/67/556942167.db2.gz	PINQGTLTOZUPEX-RMKNXTFCSA-N	-1	1	449.120	4.148	40	30		IIEBMM
C=CCN1C(=O)C(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000001201105	557120416	/nfs/dbraw/zinc/12/04/16/557120416.db2.gz	MVRVVYVMKHBJFP-XDHOZWIPSA-N	-1	1	446.488	4.251	40	30		IIEBMM
C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)c1	ZINC000223986446	557395678	/nfs/dbraw/zinc/39/56/78/557395678.db2.gz	OOZCECISFIUMDK-UHFFFAOYSA-N	-1	1	438.505	4.313	40	30		IIEBMM
C=CCOc1cccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)c1	ZINC000224095311	557401529	/nfs/dbraw/zinc/40/15/29/557401529.db2.gz	GEZBPQMBKGJMPN-UHFFFAOYSA-N	-1	1	436.533	4.324	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C(=O)[N-]C1=S	ZINC000408903805	556886059	/nfs/dbraw/zinc/88/60/59/556886059.db2.gz	ZONNUKPFZFMJFL-GXDHUFHOSA-N	-1	1	434.348	4.214	40	30		IIEBMM
C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3)c2)s1	ZINC000223890235	557385102	/nfs/dbraw/zinc/38/51/02/557385102.db2.gz	GCEVYYSIQOPCDJ-UHFFFAOYSA-N	-1	1	446.579	4.178	40	30		IIEBMM
C=CCOc1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1	ZINC000138576650	568796038	/nfs/dbraw/zinc/79/60/38/568796038.db2.gz	MQGRAPXPQGQROP-UHFFFAOYSA-N	-1	1	436.533	4.324	40	30		IIEBMM
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCC#N)cc2)C(=O)[O-])n1	ZINC000408631899	556003533	/nfs/dbraw/zinc/00/35/33/556003533.db2.gz	NAIGVVYRHSJMMA-YVLHZVERSA-N	-1	1	442.884	4.254	40	30		IIEBMM
C=CCOc1ccccc1C=C(Sc1nc(-c2cc(OC)cc(OC)c2)n[nH]1)C(=O)[O-]	ZINC000408632574	556006722	/nfs/dbraw/zinc/00/67/22/556006722.db2.gz	JRKIDUCUWYBTKM-UNOMPAQXSA-N	-1	1	439.493	4.272	40	30		IIEBMM
O=C(COc1c(Br)cc(Br)cc1/C=N\[O-])Nc1ccccc1	ZINC000409268260	557039850	/nfs/dbraw/zinc/03/98/50/557039850.db2.gz	YQRQDSODBWVVSM-LSCVHKIXSA-N	-1	1	428.080	4.037	40	30		IIEBMM
C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)cc1	ZINC000223986400	557395644	/nfs/dbraw/zinc/39/56/44/557395644.db2.gz	WKGJMKGFOMABON-UHFFFAOYSA-N	-1	1	438.505	4.313	40	30		IIEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1	ZINC000026116702	557447711	/nfs/dbraw/zinc/44/77/11/557447711.db2.gz	GPZOAYLBBIDGSI-UHFFFAOYSA-N	-1	1	446.594	4.400	40	30		IIEBMM
CCCCCCCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC	ZINC000110284340	569262555	/nfs/dbraw/zinc/26/25/55/569262555.db2.gz	BUZGDMOEEFROFP-UHFFFAOYSA-N	-1	1	438.977	4.392	40	30		IIEBMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3CCCC[C@H]3C)c([N+](=O)[O-])c2)cc1	ZINC000012573437	524691485	/nfs/dbraw/zinc/69/14/85/524691485.db2.gz	XQJPKWWCJDLHFB-WVCJAJDESA-N	-1	1	432.502	4.382	40	30		IIEBMM
C#CCOc1ccccc1C=C(Sc1nc(-c2cc(Cl)ccc2OC)n[nH]1)C(=O)[O-]	ZINC000408632815	556004986	/nfs/dbraw/zinc/00/49/86/556004986.db2.gz	TVNKQPMYYYGJJY-WQRHYEAKSA-N	-1	1	441.896	4.364	40	30		IIEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2cccnc2)cc1	ZINC000005920781	556827672	/nfs/dbraw/zinc/82/76/72/556827672.db2.gz	PWAOBINTWFBRCR-IBGZPJMESA-N	-1	1	434.473	4.103	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[N-]C1=S	ZINC000408901806	556882854	/nfs/dbraw/zinc/88/28/54/556882854.db2.gz	CQMJJTMMMPVCTL-LDADJPATSA-N	-1	1	435.936	4.156	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[N-]C1=S	ZINC000408903209	556885851	/nfs/dbraw/zinc/88/58/51/556885851.db2.gz	VRANKMPAKYURPQ-RVDMUPIBSA-N	-1	1	447.343	4.385	40	30		IIEBMM
C=CCOc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)c1	ZINC000224075213	557399966	/nfs/dbraw/zinc/39/99/66/557399966.db2.gz	OFLHMXUAYJWEHT-UHFFFAOYSA-N	-1	1	436.533	4.324	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc32)C(=O)[N-]C1=S	ZINC000408902290	556885064	/nfs/dbraw/zinc/88/50/64/556885064.db2.gz	MTTVKWZDHXZZRK-KGENOOAVSA-N	-1	1	446.503	4.371	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[N-]C1=S	ZINC000408903420	556885786	/nfs/dbraw/zinc/88/57/86/556885786.db2.gz	XOHMZAPAHCWTLP-MHWRWJLKSA-N	-1	1	447.343	4.385	40	30		IIEBMM
Cc1ccc(S(=O)(=O)Oc2c(Br)cc(/C=N/[O-])cc2Br)cc1	ZINC000409039718	556928170	/nfs/dbraw/zinc/92/81/70/556928170.db2.gz	DDXMMVWPLGXIBF-CAOOACKPSA-N	-1	1	449.120	4.096	40	30		IIEBMM
CC(C)C(=O)c1c(O)cc([O-])c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O	ZINC000100066667	557220843	/nfs/dbraw/zinc/22/08/43/557220843.db2.gz	JUXUXBIHGDQKND-AWEZNQCLSA-N	-1	1	432.513	4.398	40	30	biogenic,in-vitro	IIEBMM
COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1[O-]	ZINC000013915681	557396195	/nfs/dbraw/zinc/39/61/95/557396195.db2.gz	RBXGDKKYWQLZGY-REZTVBANSA-N	-1	1	445.067	4.280	40	30		IIEBMM
CCOc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N	ZINC000409188834	569287096	/nfs/dbraw/zinc/28/70/96/569287096.db2.gz	GSUZCBCFMXHJGT-JAIQZWGSSA-N	-1	1	436.493	4.180	40	30		IIEBMM
CCOc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])ccc1OCc1ccccc1C#N	ZINC000409188834	569287098	/nfs/dbraw/zinc/28/70/98/569287098.db2.gz	GSUZCBCFMXHJGT-JAIQZWGSSA-N	-1	1	436.493	4.180	40	30		IIEBMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccco3)c([N+](=O)[O-])c2)c(C)c1	ZINC000082070012	518452850	/nfs/dbraw/zinc/45/28/50/518452850.db2.gz	CGNWCWKYDXTDIP-QNGOZBTKSA-N	-1	1	428.470	4.442	40	30		IIEBMM
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCC2CCCCC2)c([N+](=O)[O-])c1	ZINC000012539231	526397497	/nfs/dbraw/zinc/39/74/97/526397497.db2.gz	CHMQJQUQIPOKDZ-FYJGNVAPSA-N	-1	1	446.485	4.072	40	30		IIEBMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccccc1O	ZINC000012562574	527339621	/nfs/dbraw/zinc/33/96/21/527339621.db2.gz	JGGCXWIBRKIVSI-CIAFOILYSA-N	-1	1	446.872	4.201	40	30		IIEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccnc2)cc1	ZINC000005920408	556827622	/nfs/dbraw/zinc/82/76/22/556827622.db2.gz	PWAOBINTWFBRCR-LJQANCHMSA-N	-1	1	434.473	4.103	40	30		IIEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)[N-]C1=S	ZINC000408903717	556886025	/nfs/dbraw/zinc/88/60/25/556886025.db2.gz	XHLILYARISIMAB-PXLXIMEGSA-N	-1	1	428.513	4.232	40	30		IIEBMM
C=C(C)[C@H](O)Cc1c([O-])c2c(occ(-c3ccc(O)cc3O)c2=O)c2c1OC(C)(C)C=C2	ZINC000225461279	560043436	/nfs/dbraw/zinc/04/34/36/560043436.db2.gz	RXHIWXYUYMRPNR-GOSISDBHSA-N	-1	1	436.460	4.241	40	30	biogenic,in-vitro	IIEBMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1OCc1cccc(C(F)(F)F)c1	ZINC000015879561	568893830	/nfs/dbraw/zinc/89/38/30/568893830.db2.gz	UIMXIOPWUOCHIF-OPEKNORGSA-N	-1	1	432.402	4.131	40	30		IIEBMM
O=C1C(Br)=CC(=Nc2ccc([O-])c(Br)c2)C=C1Br	ZINC000004416656	555993903	/nfs/dbraw/zinc/99/39/03/555993903.db2.gz	ANLBPVIJTRIDRB-UHFFFAOYSA-N	-1	1	435.897	4.368	40	30		IIEBMM
O=C1CCCC2=C1[C@@H](c1cccc3ccccc31)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673965	526968503	/nfs/dbraw/zinc/96/85/03/526968503.db2.gz	NUODCYQPSGWLBY-OAQYLSRUSA-N	-1	1	426.520	4.478	40	30		IIEBMM
C=CCOc1ccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1	ZINC000224095391	557401466	/nfs/dbraw/zinc/40/14/66/557401466.db2.gz	UCNJAKIGWBRSSI-UHFFFAOYSA-N	-1	1	436.533	4.324	40	30		IIEBMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cccc(C)c3)c([N+](=O)[O-])c2)cc1	ZINC000009493630	568883600	/nfs/dbraw/zinc/88/36/00/568883600.db2.gz	ITPIVMDPPFGSHW-HYARGMPZSA-N	-1	1	440.481	4.159	40	30		IIEBMM