smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1ccnc1[C@@H](O)c1cccc(F)c1N1CCN(Cc2cc(Cl)ccc2[O-])CC1	ZINC000019291263	556731149	/nfs/dbraw/zinc/73/11/49/556731149.db2.gz	AQUSHFIZKXQVED-NRFANRHFSA-N	-1	3	430.911	3.322	40	10		IGCBHM
Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[n-]c(N3C[C@@H](C)O[C@H](C)C3)nc2C1	ZINC000072347294	556918586	/nfs/dbraw/zinc/91/85/86/556918586.db2.gz	UDISDRQZQVBDFC-RTBURBONSA-N	-1	3	437.588	3.263	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)S1	ZINC000409080458	556947243	/nfs/dbraw/zinc/94/72/43/556947243.db2.gz	DKHQXSZEYIRXHX-MHWRWJLKSA-N	-1	3	436.898	3.214	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@@H+]4Cc4ccc(C)cc4[O-])[n-]n3c(=O)c2C1	ZINC000100234002	557252096	/nfs/dbraw/zinc/25/20/96/557252096.db2.gz	DBAAMNZUKXKXPK-NRFANRHFSA-N	-1	3	449.555	3.471	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4Cc4ccc(C)cc4[O-])[n-]n3c(=O)c2C1	ZINC000100234002	557252097	/nfs/dbraw/zinc/25/20/97/557252097.db2.gz	DBAAMNZUKXKXPK-NRFANRHFSA-N	-1	3	449.555	3.471	40	10		IGCBHM
CCN(CC)c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1	ZINC000225190101	557697823	/nfs/dbraw/zinc/69/78/23/557697823.db2.gz	GINSUMVVGYFOLC-UHFFFAOYSA-N	-1	3	445.570	3.115	40	10		IGCBHM
CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc([O-])c(CN5CCOCC5)c4)OCC[C@]13C2	ZINC000257209070	568669486	/nfs/dbraw/zinc/66/94/86/568669486.db2.gz	BOVLCVCNHULFQV-HPUHJGTRSA-N	-1	3	428.573	3.243	40	10		IGCBHM
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C	ZINC000408531627	555734209	/nfs/dbraw/zinc/73/42/09/555734209.db2.gz	KYMXSXLLUIJSKJ-JXAWBTAJSA-N	-1	3	448.502	3.335	40	10		IGCBHM
COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1	ZINC000101025779	556644354	/nfs/dbraw/zinc/64/43/54/556644354.db2.gz	GNMSAOWUQQBDTJ-VSKRKVRLSA-N	-1	3	444.443	3.230	40	10		IGCBHM
CC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000008869249	569291537	/nfs/dbraw/zinc/29/15/37/569291537.db2.gz	VGNXSJKGRLRVPQ-AIFLQVKLSA-N	-1	3	430.460	3.229	40	10		IGCBHM
Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[n-]c(N3C[C@H](C)O[C@@H](C)C3)nc2C1	ZINC000257310011	557003710	/nfs/dbraw/zinc/00/37/10/557003710.db2.gz	UDISDRQZQVBDFC-OALUTQOASA-N	-1	3	437.588	3.263	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)S1	ZINC000408531782	555735380	/nfs/dbraw/zinc/73/53/80/555735380.db2.gz	QWCUGTSMWVHMCM-YVLHZVERSA-N	-1	3	429.885	3.464	40	10		IGCBHM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1	ZINC000408532408	555741968	/nfs/dbraw/zinc/74/19/68/555741968.db2.gz	MOKULTWDFUYHPR-AQTBWJFISA-N	-1	3	446.511	3.440	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@@H+]4Cc4ccc(C)cc4[O-])[n-]n3c(=O)c2C1	ZINC000100234005	557252007	/nfs/dbraw/zinc/25/20/07/557252007.db2.gz	DBAAMNZUKXKXPK-OAQYLSRUSA-N	-1	3	449.555	3.471	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@H+]4Cc4ccc(C)cc4[O-])[n-]n3c(=O)c2C1	ZINC000100234005	557252012	/nfs/dbraw/zinc/25/20/12/557252012.db2.gz	DBAAMNZUKXKXPK-OAQYLSRUSA-N	-1	3	449.555	3.471	40	10		IGCBHM
COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(OC)cc3[O-])n2)cn1	ZINC000035425251	523962479	/nfs/dbraw/zinc/96/24/79/523962479.db2.gz	FVCJHOXHNLUPLZ-SFHVURJKSA-N	-1	3	425.489	3.241	40	10	biogenic,in-vitro	IGCBHM
CCC(=O)N1CCc2c(=O)n3[n-]c([C@H]4CCCC[N@@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234121	557252468	/nfs/dbraw/zinc/25/24/68/557252468.db2.gz	NOZUBCKSGUDUNZ-HXUWFJFHSA-N	-1	3	435.528	3.162	40	10		IGCBHM
CCC(=O)N1CCc2c(=O)n3[n-]c([C@H]4CCCC[N@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234121	557252472	/nfs/dbraw/zinc/25/24/72/557252472.db2.gz	NOZUBCKSGUDUNZ-HXUWFJFHSA-N	-1	3	435.528	3.162	40	10		IGCBHM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C1	ZINC000012117815	524107171	/nfs/dbraw/zinc/10/71/71/524107171.db2.gz	AIEXUTVDTPHYBF-KRWDZBQOSA-N	-1	3	425.552	3.304	40	10		IGCBHM
O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCCCCO)ccc(NCCCCCO)c21	ZINC000005386704	556049494	/nfs/dbraw/zinc/04/94/94/556049494.db2.gz	AEPWTLRIDJMRJS-UHFFFAOYSA-N	-1	3	442.512	3.022	40	10		IGCBHM
O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102731411	557306491	/nfs/dbraw/zinc/30/64/91/557306491.db2.gz	CXIGYYIIAPOMCB-HKBOAZHASA-N	-1	3	449.394	3.491	40	10		IGCBHM
O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]2C(=O)N1c1ccc(F)cc1	ZINC000102731411	557306493	/nfs/dbraw/zinc/30/64/93/557306493.db2.gz	CXIGYYIIAPOMCB-HKBOAZHASA-N	-1	3	449.394	3.491	40	10		IGCBHM
Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1	ZINC000408537049	555767861	/nfs/dbraw/zinc/76/78/61/555767861.db2.gz	YXPQIGKFHHXNJN-LGMDPLHJSA-N	-1	3	432.484	3.132	40	10		IGCBHM
C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C[C@H](C)O1	ZINC000072347302	556918809	/nfs/dbraw/zinc/91/88/09/556918809.db2.gz	XRQMQFAPGNXVQI-IRXDYDNUSA-N	-1	3	441.551	3.093	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)S1	ZINC000409089182	556951326	/nfs/dbraw/zinc/95/13/26/556951326.db2.gz	HTGYKZQEBNOUON-MHWRWJLKSA-N	-1	3	436.898	3.214	40	10		IGCBHM
COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1	ZINC000105300938	557143569	/nfs/dbraw/zinc/14/35/69/557143569.db2.gz	JVKZIPKAZMPWDT-JCMHNJIXSA-N	-1	3	448.458	3.117	40	10		IGCBHM
COc1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCN(C)CC3)cc2)c(Cl)c1Cl	ZINC000216938462	557163802	/nfs/dbraw/zinc/16/38/02/557163802.db2.gz	SYFVMSKNJWIVED-UHFFFAOYSA-N	-1	3	444.384	3.232	40	10		IGCBHM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C1	ZINC000012117814	524247923	/nfs/dbraw/zinc/24/79/23/524247923.db2.gz	AIEXUTVDTPHYBF-QGZVFWFLSA-N	-1	3	425.552	3.304	40	10		IGCBHM
CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1ccccc1	ZINC000408527595	555718125	/nfs/dbraw/zinc/71/81/25/555718125.db2.gz	AZHCWGXVOMXBSU-UNOMPAQXSA-N	-1	3	439.493	3.209	40	10		IGCBHM
CCC(NCc1ccccn1)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC	ZINC000019894244	556940443	/nfs/dbraw/zinc/94/04/43/556940443.db2.gz	HUMYFARXTCWJJL-HMMYKYKNSA-N	-1	3	435.509	3.411	40	10		IGCBHM
COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1OC	ZINC000001902374	555723585	/nfs/dbraw/zinc/72/35/85/555723585.db2.gz	KAHMFBSQELUCKI-XNTDXEJSSA-N	-1	3	445.478	3.158	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)S1	ZINC000408532364	555741735	/nfs/dbraw/zinc/74/17/35/555741735.db2.gz	UMCMRPVKGUQDKG-YVLHZVERSA-N	-1	3	429.885	3.464	40	10		IGCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1cccs1	ZINC000017095792	557486878	/nfs/dbraw/zinc/48/68/78/557486878.db2.gz	IQPKCSBAFILCGR-UYRXBGFRSA-N	-1	3	428.470	3.028	40	10		IGCBHM
COc1ccc2c3nccc4c5c(ccc([O-])c5CN5CCOCC5)n(c43)c(=O)c2c1OC	ZINC000008792317	568927110	/nfs/dbraw/zinc/92/71/10/568927110.db2.gz	NBZXFUGJUCAQQK-UHFFFAOYSA-N	-1	3	445.475	3.147	40	10		IGCBHM
COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3ccc(OC)cc3[O-])n2)c1	ZINC000035425136	521749767	/nfs/dbraw/zinc/74/97/67/521749767.db2.gz	ZMUVLHOKKPKJSV-IBGZPJMESA-N	-1	3	426.473	3.208	40	10	biogenic,in-vitro	IGCBHM
O=C(NN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])SC1=S)c1cccc([O-])c1	ZINC000012275265	526841705	/nfs/dbraw/zinc/84/17/05/526841705.db2.gz	WVLHJGZBJWAOIQ-FEHKTJPBSA-N	-1	3	427.463	3.403	40	10		IGCBHM
O=C(NC(=S)[N-]c1cccc2c1C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCO2	ZINC000032127298	556536389	/nfs/dbraw/zinc/53/63/89/556536389.db2.gz	RJOTYUIKTGHMEK-UHFFFAOYSA-N	-1	3	430.441	3.318	40	10		IGCBHM
CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC([N-]C(C)=O)=NC3=O)cc2)cc1	ZINC000408756199	556239489	/nfs/dbraw/zinc/23/94/89/556239489.db2.gz	YBJBLNHDAJBITI-UNOMPAQXSA-N	-1	3	439.493	3.209	40	10		IGCBHM
CC(C)C(=O)N1CCc2c(=O)n3[n-]c([C@@H]4CCC[N@@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234369	557252817	/nfs/dbraw/zinc/25/28/17/557252817.db2.gz	YSOQBTBONGZXIY-FQEVSTJZSA-N	-1	3	435.528	3.018	40	10		IGCBHM
CC(C)C(=O)N1CCc2c(=O)n3[n-]c([C@@H]4CCC[N@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234369	557252820	/nfs/dbraw/zinc/25/28/20/557252820.db2.gz	YSOQBTBONGZXIY-FQEVSTJZSA-N	-1	3	435.528	3.018	40	10		IGCBHM
CCOC(=O)Cc1cc(=O)oc2c1ccc([O-])c2CN1CCN(c2ccc(C)cc2)CC1	ZINC000001610081	535748605	/nfs/dbraw/zinc/74/86/05/535748605.db2.gz	KBQDTKPLFIAEIG-UHFFFAOYSA-N	-1	3	436.508	3.235	40	10		IGCBHM
O=C([N-]N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000008765539	556211938	/nfs/dbraw/zinc/21/19/38/556211938.db2.gz	UKRQUTCDOLCSEV-NTEUORMPSA-N	-1	3	430.423	3.049	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)S1	ZINC000409080646	556947493	/nfs/dbraw/zinc/94/74/93/556947493.db2.gz	NMHWVXMHGRWVDJ-MHWRWJLKSA-N	-1	3	436.898	3.214	40	10		IGCBHM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1	ZINC000013566411	557344532	/nfs/dbraw/zinc/34/45/32/557344532.db2.gz	SMRBMRMJBCDCSH-UHFFFAOYSA-N	-1	3	426.450	3.477	40	10		IGCBHM
COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000027369853	569195464	/nfs/dbraw/zinc/19/54/64/569195464.db2.gz	AUBVQBJZRPOFSU-VCHYOVAHSA-N	-1	3	427.438	3.289	40	10		IGCBHM
Cc1ccc(Nc2ccc([O-])c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)N(C)C	ZINC000004830755	556014053	/nfs/dbraw/zinc/01/40/53/556014053.db2.gz	PXIZMZHPYKMSMD-UHFFFAOYSA-N	-1	3	436.489	3.470	40	10		IGCBHM
COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1cc(Br)ccc1[O-]	ZINC000014414307	557445394	/nfs/dbraw/zinc/44/53/94/557445394.db2.gz	HRJZMWIYBGGKIH-SXGWCWSVSA-N	-1	3	429.270	3.423	40	10		IGCBHM
COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(I)c1[O-]	ZINC000058865775	557812303	/nfs/dbraw/zinc/81/23/03/557812303.db2.gz	QVAMANKVYGVHAM-UHFFFAOYSA-N	-1	3	444.221	3.149	40	10		IGCBHM
COCCOc1ncccc1-c1noc([C@@H]2CCCN2Cc2ccc(OC)cc2[O-])n1	ZINC000035425034	521751234	/nfs/dbraw/zinc/75/12/34/521751234.db2.gz	HUKYGJOQZDRYLI-SFHVURJKSA-N	-1	3	426.473	3.208	40	10	biogenic,in-vitro	IGCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1ccc(F)cc1	ZINC000019631466	557506998	/nfs/dbraw/zinc/50/69/98/557506998.db2.gz	YABXGIQBAOUTFH-STZFKDTASA-N	-1	3	440.431	3.106	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)S1	ZINC000108172326	569260828	/nfs/dbraw/zinc/26/08/28/569260828.db2.gz	YGTOHEQESANHQL-YVLHZVERSA-N	-1	3	429.885	3.464	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)S1	ZINC000408752634	556236435	/nfs/dbraw/zinc/23/64/35/556236435.db2.gz	FQWFZTJYNDFFJP-MFOYZWKCSA-N	-1	3	429.885	3.464	40	10		IGCBHM
Cn1ccnc1[C@H](O)c1cccc(F)c1N1CCN(Cc2cc(Cl)ccc2[O-])CC1	ZINC000019291264	556731413	/nfs/dbraw/zinc/73/14/13/556731413.db2.gz	AQUSHFIZKXQVED-OAQYLSRUSA-N	-1	3	430.911	3.322	40	10		IGCBHM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2cc4c5c(c2O)CCCN5CCC4)C3)C1	ZINC000072347347	556918836	/nfs/dbraw/zinc/91/88/36/556918836.db2.gz	XKTOZRSSKOSNSC-KRWDZBQOSA-N	-1	3	449.599	3.381	40	10		IGCBHM
COc1cc(-n2[n-]c(C)c(C=Nc3ccc4c(c3)n(C)c(=O)n4C)c2=O)ccc1Cl	ZINC000013566768	568905128	/nfs/dbraw/zinc/90/51/28/568905128.db2.gz	DEKCHBHRUBJZDM-PTNGSMBKSA-N	-1	3	425.876	3.258	40	10		IGCBHM
CC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000019848871	569330346	/nfs/dbraw/zinc/33/03/46/569330346.db2.gz	VGNXSJKGRLRVPQ-UGCAPWQASA-N	-1	3	430.460	3.229	40	10		IGCBHM
COc1cc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc(OC)c1[O-]	ZINC000009189257	132307735	/nfs/dbraw/zinc/30/77/35/132307735.db2.gz	VQXADLNYNBVNOL-UYRXBGFRSA-N	-1	3	443.500	3.341	40	10		IGCBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCCC4)cc2)C3)C[C@@H](C)O1	ZINC000072347291	556918773	/nfs/dbraw/zinc/91/87/73/556918773.db2.gz	HUHBLGCBPSQADE-RTBURBONSA-N	-1	3	437.588	3.344	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)S1	ZINC000409087103	556950702	/nfs/dbraw/zinc/95/07/02/556950702.db2.gz	APLUWNHWNDFUSS-YBEGLDIGSA-N	-1	3	436.898	3.214	40	10		IGCBHM
CC(C)C(=O)N1CCc2c(=O)n3[n-]c([C@H]4CCC[N@@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234373	557252837	/nfs/dbraw/zinc/25/28/37/557252837.db2.gz	YSOQBTBONGZXIY-HXUWFJFHSA-N	-1	3	435.528	3.018	40	10		IGCBHM
CC(C)C(=O)N1CCc2c(=O)n3[n-]c([C@H]4CCC[N@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234373	557252839	/nfs/dbraw/zinc/25/28/39/557252839.db2.gz	YSOQBTBONGZXIY-HXUWFJFHSA-N	-1	3	435.528	3.018	40	10		IGCBHM
COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1OC	ZINC000002253384	555762496	/nfs/dbraw/zinc/76/24/96/555762496.db2.gz	OOAQGBDDFCLJRP-XNTDXEJSSA-N	-1	3	445.478	3.158	40	10		IGCBHM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C	ZINC000408526456	555715685	/nfs/dbraw/zinc/71/56/85/555715685.db2.gz	BKBMMXIBOUSEIT-SDXDJHTJSA-N	-1	3	430.512	3.196	40	10		IGCBHM
Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[n-]c(N3C[C@@H](C)O[C@@H](C)C3)nc2C1	ZINC000072347293	556918701	/nfs/dbraw/zinc/91/87/01/556918701.db2.gz	UDISDRQZQVBDFC-KDURUIRLSA-N	-1	3	437.588	3.263	40	10		IGCBHM
O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000102762277	557307406	/nfs/dbraw/zinc/30/74/06/557307406.db2.gz	VDEZKUQXZXNLAT-HBMCJLEFSA-N	-1	3	447.403	3.057	40	10		IGCBHM
CC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000009972463	569298809	/nfs/dbraw/zinc/29/88/09/569298809.db2.gz	VGNXSJKGRLRVPQ-UKDJSQQHSA-N	-1	3	430.460	3.229	40	10		IGCBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C[C@H](C)O1	ZINC000072347301	556918761	/nfs/dbraw/zinc/91/87/61/556918761.db2.gz	XRQMQFAPGNXVQI-CALCHBBNSA-N	-1	3	441.551	3.093	40	10		IGCBHM
O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000102762281	557307450	/nfs/dbraw/zinc/30/74/50/557307450.db2.gz	VDEZKUQXZXNLAT-NJYVYQBISA-N	-1	3	447.403	3.057	40	10		IGCBHM
COCCNc1ncccc1-c1noc([C@@H]2CCCN2Cc2ccc(OC)cc2[O-])n1	ZINC000035424942	523967251	/nfs/dbraw/zinc/96/72/51/523967251.db2.gz	NTMNVSHOFJLHTL-SFHVURJKSA-N	-1	3	425.489	3.241	40	10	biogenic,in-vitro	IGCBHM
COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(OC)cc3[O-])n2)cn1	ZINC000035425469	524041674	/nfs/dbraw/zinc/04/16/74/524041674.db2.gz	BIROPNAGKJSGDV-SFHVURJKSA-N	-1	3	426.473	3.208	40	10	biogenic,in-vitro	IGCBHM
COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1	ZINC000101025777	556644434	/nfs/dbraw/zinc/64/44/34/556644434.db2.gz	GNMSAOWUQQBDTJ-FKBYEOEOSA-N	-1	3	444.443	3.230	40	10		IGCBHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)S1	ZINC000409081721	556947676	/nfs/dbraw/zinc/94/76/76/556947676.db2.gz	KUVVWVZZCAVGDW-MHWRWJLKSA-N	-1	3	436.898	3.214	40	10		IGCBHM
CCC(=O)N1CCc2c(=O)n3[n-]c([C@@H]4CCCC[N@@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234116	557252425	/nfs/dbraw/zinc/25/24/25/557252425.db2.gz	NOZUBCKSGUDUNZ-FQEVSTJZSA-N	-1	3	435.528	3.162	40	10		IGCBHM
CCC(=O)N1CCc2c(=O)n3[n-]c([C@@H]4CCCC[N@H+]4Cc4ccccc4[O-])cc3nc2C1	ZINC000100234116	557252427	/nfs/dbraw/zinc/25/24/27/557252427.db2.gz	NOZUBCKSGUDUNZ-FQEVSTJZSA-N	-1	3	435.528	3.162	40	10		IGCBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)C[C@@H](C)O1	ZINC000072347303	556918569	/nfs/dbraw/zinc/91/85/69/556918569.db2.gz	XRQMQFAPGNXVQI-IAGOWNOFSA-N	-1	3	441.551	3.093	40	10		IGCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccc(F)cc1	ZINC000017094779	557485119	/nfs/dbraw/zinc/48/51/19/557485119.db2.gz	SXZKNBADQANJMF-MOSHPQCFSA-N	-1	3	426.404	3.063	40	10		IGCBHM
COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1	ZINC000008743060	569473056	/nfs/dbraw/zinc/47/30/56/569473056.db2.gz	GNMSAOWUQQBDTJ-BDTNDASRSA-N	-1	3	444.443	3.230	40	10		IGCBHM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1	ZINC000408535897	555756902	/nfs/dbraw/zinc/75/69/02/555756902.db2.gz	UNMNIDJEXAGORL-JXAWBTAJSA-N	-1	3	445.527	3.047	40	10		IGCBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCCC4)cc2)C3)C[C@H](C)O1	ZINC000072347289	556918541	/nfs/dbraw/zinc/91/85/41/556918541.db2.gz	HUHBLGCBPSQADE-KDURUIRLSA-N	-1	3	437.588	3.344	40	10		IGCBHM
COc1ccc(OC)c(/C=C2/SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000001749058	555712380	/nfs/dbraw/zinc/71/23/80/555712380.db2.gz	VBVCQYDXIKSTFU-MHWRWJLKSA-N	-1	3	445.478	3.158	40	10		IGCBHM
O=c1ccc(-c2cccs2)nn1CC1(O)CCN(Cc2cc(Cl)ccc2[O-])CC1	ZINC000019344517	556742092	/nfs/dbraw/zinc/74/20/92/556742092.db2.gz	KNNWPHQPTTYKLK-UHFFFAOYSA-N	-1	3	431.945	3.358	40	10		IGCBHM
CCN(CC)c1ccc(CN2CCc3c(nc(N4CCC[C@@H](C)C4)[n-]c3=O)C2)c(OC)c1	ZINC000012117813	569224756	/nfs/dbraw/zinc/22/47/56/569224756.db2.gz	XPKMSUOVMOLGHA-GOSISDBHSA-N	-1	3	439.604	3.419	40	10		IGCBHM
COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1	ZINC000008856489	569291334	/nfs/dbraw/zinc/29/13/34/569291334.db2.gz	GNMSAOWUQQBDTJ-FSSWDIPSSA-N	-1	3	444.443	3.230	40	10		IGCBHM
C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCCC4)cc2)C3)C[C@H](C)O1	ZINC000072347290	556918732	/nfs/dbraw/zinc/91/87/32/556918732.db2.gz	HUHBLGCBPSQADE-OALUTQOASA-N	-1	3	437.588	3.344	40	10		IGCBHM
O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102731405	557306515	/nfs/dbraw/zinc/30/65/15/557306515.db2.gz	CXIGYYIIAPOMCB-ACRUOGEOSA-N	-1	3	449.394	3.491	40	10		IGCBHM
O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]2C(=O)N1c1ccc(F)cc1	ZINC000102731405	557306516	/nfs/dbraw/zinc/30/65/16/557306516.db2.gz	CXIGYYIIAPOMCB-ACRUOGEOSA-N	-1	3	449.394	3.491	40	10		IGCBHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCc1ccc(OC)cc1	ZINC000017101396	557490309	/nfs/dbraw/zinc/49/03/09/557490309.db2.gz	FKZHHVWAJPITTB-KQWNVCNZSA-N	-1	3	437.496	3.076	40	10		IGCBHM
COc1ccc(OC)c(/C=C2/SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1	ZINC000001777822	555714279	/nfs/dbraw/zinc/71/42/79/555714279.db2.gz	QBYWGGUWSPKNEJ-MHWRWJLKSA-N	-1	3	445.478	3.158	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@@H+]4Cc4ccccc4[O-])[n-]n3c(=O)c2C1	ZINC000100233976	557251989	/nfs/dbraw/zinc/25/19/89/557251989.db2.gz	ZMXHIQSVNRIFIB-FQEVSTJZSA-N	-1	3	435.528	3.162	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4Cc4ccccc4[O-])[n-]n3c(=O)c2C1	ZINC000100233976	557251993	/nfs/dbraw/zinc/25/19/93/557251993.db2.gz	ZMXHIQSVNRIFIB-FQEVSTJZSA-N	-1	3	435.528	3.162	40	10		IGCBHM
COc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Br	ZINC000096610591	557838479	/nfs/dbraw/zinc/83/84/79/557838479.db2.gz	FQDZCLKZQZLGPM-YHYXMXQVSA-N	-1	3	434.109	3.327	40	10		IGCBHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1cccc(C)c1	ZINC000108031933	569260754	/nfs/dbraw/zinc/26/07/54/569260754.db2.gz	UPAZINSENCAZDC-ODLFYWEKSA-N	-1	3	439.493	3.128	40	10		IGCBHM
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C	ZINC000408529797	555724120	/nfs/dbraw/zinc/72/41/20/555724120.db2.gz	IAGGFEPEJQXCIJ-WJDWOHSUSA-N	-1	3	440.301	3.358	40	10		IGCBHM
CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3ccccc3)c1=O)n(C)c(=O)n2C	ZINC000408536731	555765542	/nfs/dbraw/zinc/76/55/42/555765542.db2.gz	XQGOYKOBBWGTAY-SDXDJHTJSA-N	-1	3	432.528	3.442	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@@H+]4Cc4ccccc4[O-])[n-]n3c(=O)c2C1	ZINC000100233978	557251842	/nfs/dbraw/zinc/25/18/42/557251842.db2.gz	ZMXHIQSVNRIFIB-HXUWFJFHSA-N	-1	3	435.528	3.162	40	10		IGCBHM
CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@H+]4Cc4ccccc4[O-])[n-]n3c(=O)c2C1	ZINC000100233978	557251848	/nfs/dbraw/zinc/25/18/48/557251848.db2.gz	ZMXHIQSVNRIFIB-HXUWFJFHSA-N	-1	3	435.528	3.162	40	10		IGCBHM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CCN(Cc2cc4c5c(c2O)CCCN5CCC4)C3)C1	ZINC000072347346	556918749	/nfs/dbraw/zinc/91/87/49/556918749.db2.gz	XKTOZRSSKOSNSC-QGZVFWFLSA-N	-1	3	449.599	3.381	40	10		IGCBHM
CC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000019848872	569330343	/nfs/dbraw/zinc/33/03/43/569330343.db2.gz	VGNXSJKGRLRVPQ-PDFGSZSQSA-N	-1	3	430.460	3.229	40	10		IGCBHM
COc1cc(C(=O)[N-]N2C(=O)/C(=C\C=C\c3ccco3)SC2=S)cc(OC)c1OC	ZINC000012275295	522129407	/nfs/dbraw/zinc/12/94/07/522129407.db2.gz	VAHMRFKLXBCEAG-LWOAUJEXSA-N	-1	3	446.506	3.408	40	10		IGCBHM