smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[NH+](CCCC)C[C@H](O)c1c2cccc(Cl)c2cc2c(Cl)cccc21	ZINC000001568043	557272827	/nfs/dbraw/zinc/27/28/27/557272827.db2.gz	FNFOFTTWLZACPO-QHCPKHFHSA-N	1	0	418.408	7.235	40	5		HKBBRO
O=C1c2cc(C(Cl)=Cc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)C1c1ccccc1	ZINC000001618581	569031180	/nfs/dbraw/zinc/03/11/80/569031180.db2.gz	TZHAJWKTJJMASZ-WOJGMQOQSA-N	1	0	404.809	5.159	40	5		HKBBRO
O=C1c2cc(C(Cl)=Cc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)C1c1ccccc1	ZINC000001618582	569031171	/nfs/dbraw/zinc/03/11/71/569031171.db2.gz	TZHAJWKTJJMASZ-WQRHYEAKSA-N	1	0	404.809	5.159	40	5		HKBBRO
CN(C)C(=O)C(CC[N+]1(C)CCCC12CCCCC2)(c1ccccc1)c1ccccc1	ZINC000001641381	557278247	/nfs/dbraw/zinc/27/82/47/557278247.db2.gz	IFZMRSOVOJVENG-UHFFFAOYSA-N	1	0	419.633	5.394	40	5		HKBBRO
O=C(Sc1ccc2ccccc2c1C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1	ZINC000001688842	569031962	/nfs/dbraw/zinc/03/19/62/569031962.db2.gz	VXAYBPOEKHAIMI-UHFFFAOYSA-N	1	0	406.507	5.666	40	5		HKBBRO
CCCCC[NH+](CCCCC)C[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1	ZINC000001729530	557283191	/nfs/dbraw/zinc/28/31/91/557283191.db2.gz	XBHJMKMTVBMUCF-SANMLTNESA-N	1	0	412.017	7.362	40	5		HKBBRO
CCC[NH+](CCC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001729652	557283229	/nfs/dbraw/zinc/28/32/29/557283229.db2.gz	KVKLIOPLLKTGRE-HJPURHCSSA-N	1	0	414.387	6.299	40	5		HKBBRO
CCC[NH+](CCC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001729653	557283185	/nfs/dbraw/zinc/28/31/85/557283185.db2.gz	KVKLIOPLLKTGRE-MWTRTKDXSA-N	1	0	414.387	6.299	40	5		HKBBRO
CCC[NH+](CCC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001729654	557283242	/nfs/dbraw/zinc/28/32/42/557283242.db2.gz	KVKLIOPLLKTGRE-QMHKHESXSA-N	1	0	414.387	6.299	40	5		HKBBRO
CCC[NH+](CCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001729655	557283269	/nfs/dbraw/zinc/28/32/69/557283269.db2.gz	KVKLIOPLLKTGRE-WAIKUNEKSA-N	1	0	414.387	6.299	40	5		HKBBRO
Cc1ccc(-c2nc(N(C)c3ccccc3)s[n+]2Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000002666116	568798957	/nfs/dbraw/zinc/79/89/57/568798957.db2.gz	RCHRFDBHXWRURC-UHFFFAOYSA-N	1	0	417.514	5.130	40	5		HKBBRO
O=C1c2cc(C=C(Cl)c3ccccc3)c([N+](=O)[O-])cc2[N+](=O)C1c1ccccc1	ZINC000003845002	568927504	/nfs/dbraw/zinc/92/75/04/568927504.db2.gz	NCOSLVMCDCDGJU-PDGQHHTCSA-N	1	0	404.809	5.159	40	5		HKBBRO
C[N+]12CCCC[C@H]1[C@@H](COC(=O)c1ccc(CSCc3ccccc3)o1)CCC2	ZINC000004028768	560597447	/nfs/dbraw/zinc/59/74/47/560597447.db2.gz	JICURWIMSUPWMV-BOQQILRGSA-N	1	0	414.591	5.279	40	5		HKBBRO
Cc1ccc(-[n+]2c3cc(N)c(C)cc3nc3cc(C)c(Nc4ccccc4)cc32)cc1	ZINC000004365841	557547234	/nfs/dbraw/zinc/54/72/34/557547234.db2.gz	GZIROVCEVALULC-UHFFFAOYSA-O	1	0	405.525	5.916	40	5		HKBBRO
CCCC[N+](CCCC)=c1ccc2nc3c(C)cc(N(CC)CC)cc3sc-2c1	ZINC000004366194	557547516	/nfs/dbraw/zinc/54/75/16/557547516.db2.gz	PSDRMSUHANKGMA-UHFFFAOYSA-N	1	0	410.651	7.292	40	5		HKBBRO
CCCCC[NH+](CCCCC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000004366917	557547519	/nfs/dbraw/zinc/54/75/19/557547519.db2.gz	AFLJRHKMEDCCEX-UHFFFAOYSA-N	1	0	424.654	6.817	40	5		HKBBRO
CCCC[NH+](CCCC)CCCCNc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000004367243	557547490	/nfs/dbraw/zinc/54/74/90/557547490.db2.gz	JRHVEWDODFYWFD-UHFFFAOYSA-N	1	0	424.654	6.817	40	5		HKBBRO
CCCC[NH+](CCCC)CCCCC[C@H](O)c1cc2ccccc2c2ccccc21	ZINC000004428637	557554776	/nfs/dbraw/zinc/55/47/76/557554776.db2.gz	AELJODFGCAUMOT-NDEPHWFRSA-N	1	0	405.626	7.489	40	5		HKBBRO
CCCCC[C@@H](C[N+](C)(C)C/C=C/c1ccccc1)[C@H](O)c1ccc(CCCC)cc1	ZINC000004429678	557554827	/nfs/dbraw/zinc/55/48/27/557554827.db2.gz	JUCVUHWBBMMCAO-ZHVDTPSLSA-N	1	0	422.677	7.049	40	5		HKBBRO
CCCCC[C@H](C[N+](C)(C)C/C=C/c1ccccc1)[C@H](O)c1ccc(CCCC)cc1	ZINC000004429679	557554821	/nfs/dbraw/zinc/55/48/21/557554821.db2.gz	JUCVUHWBBMMCAO-UBXJZHHDSA-N	1	0	422.677	7.049	40	5		HKBBRO
CCCC[NH+](CCCC)CCNc1ccc(C)c2sc3cc(C)ccc3c(=O)c12	ZINC000004523191	557563497	/nfs/dbraw/zinc/56/34/97/557563497.db2.gz	GKIKESAXZFZSDU-UHFFFAOYSA-N	1	0	410.627	6.346	40	5		HKBBRO
CCCC[NH+](CCCC)CCNc1ccc(Cl)c2oc3cc(C)ccc3c(=O)c12	ZINC000004721128	557586482	/nfs/dbraw/zinc/58/64/82/557586482.db2.gz	SHKHSTJVEUCKII-UHFFFAOYSA-N	1	0	414.977	6.222	40	5		HKBBRO
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[N+](C)(C)CCO[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2	ZINC000004834139	560609243	/nfs/dbraw/zinc/60/92/43/560609243.db2.gz	VZERPTZRZSESNZ-DULFJFJWSA-N	1	0	406.675	5.526	40	5		HKBBRO
CC[N+](CC)(CCOc1ccccc1Cc1ccc(Cl)cc1)Cc1ccccc1	ZINC000005469470	557655641	/nfs/dbraw/zinc/65/56/41/557655641.db2.gz	FTSXXQDDRRIXAZ-UHFFFAOYSA-N	1	0	408.993	6.366	40	5		HKBBRO
Cc1ccc(NCC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12	ZINC000005486926	557657006	/nfs/dbraw/zinc/65/70/06/557657006.db2.gz	BENIBYVETVNODM-GHTZIAJQSA-N	1	0	406.595	5.790	40	5		HKBBRO
Cc1ccc(NCC[C@H]2CCC[N@@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12	ZINC000005486927	557657044	/nfs/dbraw/zinc/65/70/44/557657044.db2.gz	BENIBYVETVNODM-WIYYLYMNSA-N	1	0	406.595	5.790	40	5		HKBBRO
Cc1ccc(NCCC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12	ZINC000005486928	557657010	/nfs/dbraw/zinc/65/70/10/557657010.db2.gz	AMCRYCMNVUKASY-DENIHFKCSA-N	1	0	420.622	6.180	40	5		HKBBRO
Cc1ccc(NCCC[C@H]2CCC[N@@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12	ZINC000005486930	557656983	/nfs/dbraw/zinc/65/69/83/557656983.db2.gz	AMCRYCMNVUKASY-SIKLNZKXSA-N	1	0	420.622	6.180	40	5		HKBBRO
COc1ccc2sc3c(C)ccc(NC[C@@H]4CCC[N@@H+]5CCCC[C@H]45)c3c(=O)c2c1	ZINC000005553141	557661573	/nfs/dbraw/zinc/66/15/73/557661573.db2.gz	PCVVRUHQPLIQBB-LAUBAEHRSA-N	1	0	422.594	5.408	40	5		HKBBRO
COc1ccc2sc3c(C)ccc(NC[C@H]4CCC[N@@H+]5CCCC[C@H]45)c3c(=O)c2c1	ZINC000005553144	557661630	/nfs/dbraw/zinc/66/16/30/557661630.db2.gz	PCVVRUHQPLIQBB-DYESRHJHSA-N	1	0	422.594	5.408	40	5		HKBBRO
CC(/C=C/c1ccc2ccccc2c1)=C\C(=O)OC[C@H]1CCC[N+]2(C)CCCC[C@@H]12	ZINC000005638441	560628135	/nfs/dbraw/zinc/62/81/35/560628135.db2.gz	UUCPKRZOLZKWCY-LFPVWVRTSA-N	1	0	404.574	5.752	40	5		HKBBRO
CCCCC[NH+](CCCCC)C[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1	ZINC000005973208	557683071	/nfs/dbraw/zinc/68/30/71/557683071.db2.gz	XBHJMKMTVBMUCF-AREMUKBSSA-N	1	0	412.017	7.362	40	5		HKBBRO
CCCCC[C@@H](C[N+](C)(C)C/C=C\c1ccccc1)[C@H](O)c1ccc(CCCC)cc1	ZINC000005973315	557683138	/nfs/dbraw/zinc/68/31/38/557683138.db2.gz	JUCVUHWBBMMCAO-KJHQVQMRSA-N	1	0	422.677	7.049	40	5		HKBBRO
CCCC[NH+](CCCC)CCCCC[C@@H](O)c1cc2ccccc2c2ccccc21	ZINC000005973404	557683178	/nfs/dbraw/zinc/68/31/78/557683178.db2.gz	AELJODFGCAUMOT-MUUNZHRXSA-N	1	0	405.626	7.489	40	5		HKBBRO
CCCC[NH+](CCCC)C[C@@H](O)c1c2cccc(Cl)c2cc2c(Cl)cccc21	ZINC000005973429	557683133	/nfs/dbraw/zinc/68/31/33/557683133.db2.gz	FNFOFTTWLZACPO-HSZRJFAPSA-N	1	0	418.408	7.235	40	5		HKBBRO
CCn1c2ccccc2c2cc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)ccc21	ZINC000006871184	569161309	/nfs/dbraw/zinc/16/13/09/569161309.db2.gz	FCLGJCGTBCSNKA-UHFFFAOYSA-N	1	0	422.916	5.578	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3cc(Cl)ccc3Cl)o2)cc1	ZINC000007365265	569235178	/nfs/dbraw/zinc/23/51/78/569235178.db2.gz	GXODSHPBOHNGBW-UHFFFAOYSA-N	1	0	406.269	5.363	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1	ZINC000007365272	569235139	/nfs/dbraw/zinc/23/51/39/569235139.db2.gz	GBEAZUNEBHVHCJ-UHFFFAOYSA-N	1	0	406.269	5.363	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(Cl)cc3Cl)o2)cc1	ZINC000007365345	569235199	/nfs/dbraw/zinc/23/51/99/569235199.db2.gz	GEHZOWLDBOUVAM-UHFFFAOYSA-N	1	0	406.269	5.363	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3cccs3)cc2)c(Cl)c1	ZINC000007523962	569245670	/nfs/dbraw/zinc/24/56/70/569245670.db2.gz	IIXGDBSDZMIDEC-UHFFFAOYSA-N	1	0	417.918	5.090	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(Cl)cc3)o2)c(Cl)c1	ZINC000007524620	569245668	/nfs/dbraw/zinc/24/56/68/569245668.db2.gz	AUUSDPBEIBSLPB-UHFFFAOYSA-N	1	0	406.269	5.363	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3cccc(Cl)c3)o2)c(Cl)c1	ZINC000007524839	569245661	/nfs/dbraw/zinc/24/56/61/569245661.db2.gz	DGDSMNKEPOVKNY-UHFFFAOYSA-N	1	0	406.269	5.363	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccc(Cl)cc3)c2)cc1	ZINC000008418410	569001583	/nfs/dbraw/zinc/00/15/83/569001583.db2.gz	WYQHFTHLNICGBP-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)cc2)cc1	ZINC000008418787	569001563	/nfs/dbraw/zinc/00/15/63/569001563.db2.gz	GLTYYTKTKUBEIP-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccc(Cl)cc2)cc1	ZINC000008435770	569002906	/nfs/dbraw/zinc/00/29/06/569002906.db2.gz	QLYPOJDNZIMRKR-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccccc2Cl)cc1	ZINC000008435772	569002944	/nfs/dbraw/zinc/00/29/44/569002944.db2.gz	PZDCCKLTOGOZIE-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccccc3Cl)cc2)cc1	ZINC000008435782	569002947	/nfs/dbraw/zinc/00/29/47/569002947.db2.gz	FRBZLCAKIQWXRN-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccccc3Cl)c2)cc1	ZINC000008435794	569002886	/nfs/dbraw/zinc/00/28/86/569002886.db2.gz	DJBGNCIUJJPPRJ-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2)cc1	ZINC000008436058	569002994	/nfs/dbraw/zinc/00/29/94/569002994.db2.gz	AUWCXSLNZYGADM-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(Cl)c2)C1	ZINC000008636098	291298079	/nfs/dbraw/zinc/29/80/79/291298079.db2.gz	GHDKFGHHIYGTQU-UYAOXDASSA-N	1	0	422.916	5.253	40	5	biogenic,in-vitro	HKBBRO
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OCC[N+](C)(C)CCO[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2	ZINC000012436477	558409061	/nfs/dbraw/zinc/40/90/61/558409061.db2.gz	VZERPTZRZSESNZ-VOHHKHJGSA-N	1	0	406.675	5.526	40	5		HKBBRO
O=C1c2cc(C=C(Cl)c3ccccc3)c([N+](=O)[O-])cc2[N+](=O)C1c1ccccc1	ZINC000013403300	569413269	/nfs/dbraw/zinc/41/32/69/569413269.db2.gz	NCOSLVMCDCDGJU-LDADJPATSA-N	1	0	404.809	5.159	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccccc3)cc2)c(Cl)c1	ZINC000016480412	569053728	/nfs/dbraw/zinc/05/37/28/569053728.db2.gz	FGFJRABOPJMMGL-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccccc3)c2)c(Cl)c1	ZINC000016480705	569053788	/nfs/dbraw/zinc/05/37/88/569053788.db2.gz	ULUINFJVXJBEDH-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccccc2)c(Cl)c1	ZINC000016480772	569053796	/nfs/dbraw/zinc/05/37/96/569053796.db2.gz	QEWAFVQJZLLXBO-UHFFFAOYSA-N	1	0	411.889	5.029	40	5		HKBBRO
CCCCCC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1	ZINC000016637834	558797397	/nfs/dbraw/zinc/79/73/97/558797397.db2.gz	HNGOCMOYRFQTEU-UHFFFAOYSA-N	1	0	412.638	6.217	40	5		HKBBRO
CC[NH+]1CCN(c2ccc3nc4c5ccccc5c(-c5ccc(C)cc5)nn4c3c2)CC1	ZINC000016681645	560861191	/nfs/dbraw/zinc/86/11/91/560861191.db2.gz	HEJSUVPUNOYZRB-UHFFFAOYSA-N	1	0	421.548	5.153	40	5		HKBBRO
CCOc1c(Cl)cc(Cl)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl	ZINC000016688096	569070472	/nfs/dbraw/zinc/07/04/72/569070472.db2.gz	QWAJXEVSFRPQFR-UHFFFAOYSA-N	1	0	418.708	5.155	40	5		HKBBRO
O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000017083155	569272975	/nfs/dbraw/zinc/27/29/75/569272975.db2.gz	AAFSVNBKCXCBDR-UHFFFAOYSA-N	1	0	405.454	5.093	40	5		HKBBRO
Cc1c(Cl)cccc1-c1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)o1	ZINC000022076823	558986762	/nfs/dbraw/zinc/98/67/62/558986762.db2.gz	NUOVJIDFIJGBPW-UHFFFAOYSA-N	1	0	420.296	5.672	40	5		HKBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(F)c(Cl)c3)o2)c(Cl)c1	ZINC000022107468	568764809	/nfs/dbraw/zinc/76/48/09/568764809.db2.gz	KGSCMOGMBNJTPA-UHFFFAOYSA-N	1	0	424.259	5.502	40	5		HKBBRO
C[N+](C)(C[C@@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1	ZINC000027666076	569026329	/nfs/dbraw/zinc/02/63/29/569026329.db2.gz	WFLCNUXHJOUEMN-KCFSFPSPSA-N	1	0	412.638	5.303	40	5		HKBBRO
C[N+](C)(C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1	ZINC000027666078	569026339	/nfs/dbraw/zinc/02/63/39/569026339.db2.gz	WFLCNUXHJOUEMN-IXDSBMHWSA-N	1	0	412.638	5.303	40	5		HKBBRO
CC1=C[C@@H](C[NH2+]C(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000030883349	291290322	/nfs/dbraw/zinc/29/03/22/291290322.db2.gz	YVTJJNCBOYPJBN-ZJOUEHCJSA-N	1	0	412.534	5.040	40	5	biogenic,in-vitro	HKBBRO
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000030945842	568904501	/nfs/dbraw/zinc/90/45/01/568904501.db2.gz	SPFZZHWZSUGNLD-UHFFFAOYSA-N	1	0	421.884	5.059	40	5		HKBBRO
CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(Nc3ccnc4cc5ccccc5cc43)cc2)C1	ZINC000031501319	558751099	/nfs/dbraw/zinc/75/10/99/558751099.db2.gz	BLQZAHQMWSVYBH-HSZRJFAPSA-N	1	0	424.548	5.346	40	5		HKBBRO
CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(Nc3ccnc4cc5ccccc5cc43)cc2)C1	ZINC000031501322	558751152	/nfs/dbraw/zinc/75/11/52/558751152.db2.gz	BLQZAHQMWSVYBH-QHCPKHFHSA-N	1	0	424.548	5.346	40	5		HKBBRO
CC[NH+](CC)CCNC(=O)c1ccc(Nc2ccnc3cc4ccccc4cc32)cc1	ZINC000035183257	558788946	/nfs/dbraw/zinc/78/89/46/558788946.db2.gz	ISHRVDFFILRBLY-UHFFFAOYSA-N	1	0	412.537	5.203	40	5		HKBBRO
CC1=C[C@@H](C[NH+]2CCCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000035442694	291290332	/nfs/dbraw/zinc/29/03/32/291290332.db2.gz	DQJXTJPEMBLODS-ONTIZHBOSA-N	1	0	424.545	5.138	40	5	biogenic,in-vitro	HKBBRO
c1ccc(CC2CC[NH+](Cn3c4ccccc4c4nc5ccccc5nc43)CC2)cc1	ZINC000039379177	558684154	/nfs/dbraw/zinc/68/41/54/558684154.db2.gz	CHWHUYARKKKQIJ-UHFFFAOYSA-N	1	0	406.533	5.650	40	5		HKBBRO
O[C@H](COCC(c1ccccc1)c1ccccc1)C[N+]1(Cc2ccccc2)CCCC1	ZINC000041690127	526284066	/nfs/dbraw/zinc/28/40/66/526284066.db2.gz	IQURCNFLKNGBLA-MHZLTWQESA-N	1	0	416.585	5.007	40	5		HKBBRO
O[C@@H](COCC(c1ccccc1)c1ccccc1)C[N+]1(Cc2ccccc2)CCCC1	ZINC000041690130	527657133	/nfs/dbraw/zinc/65/71/33/527657133.db2.gz	IQURCNFLKNGBLA-HHHXNRCGSA-N	1	0	416.585	5.007	40	5		HKBBRO
C/C(=C\c1c2ccccc2c2sc3ccccc3n12)c1sc2ccccc2[n+]1C	ZINC000042682022	518437592	/nfs/dbraw/zinc/43/75/92/518437592.db2.gz	CKXBOYBVXGBWPT-UHFFFAOYSA-N	1	0	411.575	6.907	40	5		HKBBRO
CCCCC[C@H](C[N+](C)(C)C/C=C\c1ccccc1)[C@H](O)c1ccc(CCCC)cc1	ZINC000104333523	559160479	/nfs/dbraw/zinc/16/04/79/559160479.db2.gz	JUCVUHWBBMMCAO-NQSJSRSBSA-N	1	0	422.677	7.049	40	5		HKBBRO
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+]5(C)CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118925417	559206008	/nfs/dbraw/zinc/20/60/08/559206008.db2.gz	PHBJORRJHSVXIA-WKDDSVOISA-N	1	0	400.671	6.233	40	5		HKBBRO
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H]([N+]5(C)CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118925421	559206029	/nfs/dbraw/zinc/20/60/29/559206029.db2.gz	PHBJORRJHSVXIA-CJPSHIORSA-N	1	0	400.671	6.233	40	5		HKBBRO
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([N+]5(C)CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118925426	559206051	/nfs/dbraw/zinc/20/60/51/559206051.db2.gz	PHBJORRJHSVXIA-VANMJNHGSA-N	1	0	400.671	6.233	40	5		HKBBRO
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]([N+]5(C)CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118925429	559206091	/nfs/dbraw/zinc/20/60/91/559206091.db2.gz	PHBJORRJHSVXIA-XWLABEFZSA-N	1	0	400.671	6.233	40	5		HKBBRO
CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)cc1	ZINC000226068852	559272648	/nfs/dbraw/zinc/27/26/48/559272648.db2.gz	STWKPZIQPTVMKJ-QHCPKHFHSA-N	1	0	416.601	5.556	40	5		HKBBRO
CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc(F)cc2)cc1	ZINC000226068873	559272678	/nfs/dbraw/zinc/27/26/78/559272678.db2.gz	STWKPZIQPTVMKJ-HSZRJFAPSA-N	1	0	416.601	5.556	40	5		HKBBRO
Cc1ccc(C[N+](C)(C)C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1	ZINC000226068889	559272651	/nfs/dbraw/zinc/27/26/51/559272651.db2.gz	IJIKRFNPUHZPBG-XMMPIXPASA-N	1	0	412.638	5.725	40	5		HKBBRO
Cc1ccc(C[N+](C)(C)C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1	ZINC000226068902	559272660	/nfs/dbraw/zinc/27/26/60/559272660.db2.gz	IJIKRFNPUHZPBG-DEOSSOPVSA-N	1	0	412.638	5.725	40	5		HKBBRO
CC1CC[N+](C)(C[C@@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1	ZINC000226069391	559272621	/nfs/dbraw/zinc/27/26/21/559272621.db2.gz	OZGOTBIZXJXHJM-SOSLAKMFSA-N	1	0	420.658	5.033	40	5		HKBBRO
CC1CC[N+](C)(C[C@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1	ZINC000226069404	559272670	/nfs/dbraw/zinc/27/26/70/559272670.db2.gz	OZGOTBIZXJXHJM-DWNDAPBDSA-N	1	0	420.658	5.033	40	5		HKBBRO
CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(C)CCCCCC2)cc1	ZINC000226069477	559272667	/nfs/dbraw/zinc/27/26/67/559272667.db2.gz	UNDYYSFEUMDOIX-QHCPKHFHSA-N	1	0	420.658	5.177	40	5		HKBBRO
CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(C)CCCCCC2)cc1	ZINC000226069488	559272750	/nfs/dbraw/zinc/27/27/50/559272750.db2.gz	UNDYYSFEUMDOIX-HSZRJFAPSA-N	1	0	420.658	5.177	40	5		HKBBRO
CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+]2(C)CCCCCC2)c(C(C)(C)C)c1	ZINC000226070205	559272766	/nfs/dbraw/zinc/27/27/66/559272766.db2.gz	JLLIASCLOPZTCI-QFIPXVFZSA-N	1	0	420.658	5.059	40	5		HKBBRO
CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+]2(C)CCCCCC2)c(C(C)(C)C)c1	ZINC000226070216	559272816	/nfs/dbraw/zinc/27/28/16/559272816.db2.gz	JLLIASCLOPZTCI-JOCHJYFZSA-N	1	0	420.658	5.059	40	5		HKBBRO
CC(C)(C)c1ccc(OC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C(C)(C)C)c1	ZINC000226070745	559272742	/nfs/dbraw/zinc/27/27/42/559272742.db2.gz	SYRVHTFNYRRPNF-QFIPXVFZSA-N	1	0	416.601	5.437	40	5		HKBBRO
CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C(C)(C)C)c1	ZINC000226070757	559272777	/nfs/dbraw/zinc/27/27/77/559272777.db2.gz	SYRVHTFNYRRPNF-JOCHJYFZSA-N	1	0	416.601	5.437	40	5		HKBBRO
Cc1ccc(C[N+](C)(C)C[C@@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1	ZINC000226070774	559272775	/nfs/dbraw/zinc/27/27/75/559272775.db2.gz	ZMSVFFGEWWTBIK-HSZRJFAPSA-N	1	0	412.638	5.606	40	5		HKBBRO
Cc1ccc(C[N+](C)(C)C[C@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1	ZINC000226070787	559272935	/nfs/dbraw/zinc/27/29/35/559272935.db2.gz	ZMSVFFGEWWTBIK-QHCPKHFHSA-N	1	0	412.638	5.606	40	5		HKBBRO
C[N+](C)(Cc1ccccc1)C[C@@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000226071028	559272930	/nfs/dbraw/zinc/27/29/30/559272930.db2.gz	GTYRCPMBSKXAKF-STNUOMRGSA-N	1	0	420.617	5.171	40	5		HKBBRO
C[N+](C)(Cc1ccccc1)C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000226071043	559272923	/nfs/dbraw/zinc/27/29/23/559272923.db2.gz	GTYRCPMBSKXAKF-ZTAUTUAFSA-N	1	0	420.617	5.171	40	5		HKBBRO
Cc1ccc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCC(C)CC2)c(C(C)(C)C)c1	ZINC000226071546	559272922	/nfs/dbraw/zinc/27/29/22/559272922.db2.gz	WXRKYOBLACDANY-CJQCTXEWSA-N	1	0	410.622	5.479	40	5		HKBBRO
Cc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCC(C)CC2)c(C(C)(C)C)c1	ZINC000226071562	559272914	/nfs/dbraw/zinc/27/29/14/559272914.db2.gz	WXRKYOBLACDANY-MKNZIIIOSA-N	1	0	410.622	5.479	40	5		HKBBRO
Cc1ccc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1	ZINC000226071858	559272929	/nfs/dbraw/zinc/27/29/29/559272929.db2.gz	FXHBFOTWBZKDTM-DEOSSOPVSA-N	1	0	410.622	5.623	40	5		HKBBRO
Cc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1	ZINC000226071867	559272928	/nfs/dbraw/zinc/27/29/28/559272928.db2.gz	FXHBFOTWBZKDTM-XMMPIXPASA-N	1	0	410.622	5.623	40	5		HKBBRO
O[C@@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccc(F)cc2)CCCC1	ZINC000226072173	559272927	/nfs/dbraw/zinc/27/29/27/559272927.db2.gz	XBNRZTPWWMUREY-RUZDIDTESA-N	1	0	406.521	5.043	40	5		HKBBRO
O[C@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccc(F)cc2)CCCC1	ZINC000226072182	559272919	/nfs/dbraw/zinc/27/29/19/559272919.db2.gz	XBNRZTPWWMUREY-VWLOTQADSA-N	1	0	406.521	5.043	40	5		HKBBRO
Cc1ccc(C[N+]2(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CCCC2)cc1	ZINC000226072196	559272892	/nfs/dbraw/zinc/27/28/92/559272892.db2.gz	NKPOLIOUPWKVTQ-AREMUKBSSA-N	1	0	402.558	5.213	40	5		HKBBRO
Cc1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCC2)cc1	ZINC000226072208	559272904	/nfs/dbraw/zinc/27/29/04/559272904.db2.gz	NKPOLIOUPWKVTQ-SANMLTNESA-N	1	0	402.558	5.213	40	5		HKBBRO
CC1CC[N+](Cc2ccccc2)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1	ZINC000226072294	559272920	/nfs/dbraw/zinc/27/29/20/559272920.db2.gz	BGVJPCDHGRNAKY-IPEXIJNSSA-N	1	0	416.585	5.540	40	5		HKBBRO
CC1CC[N+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1	ZINC000226072306	559272931	/nfs/dbraw/zinc/27/29/31/559272931.db2.gz	BGVJPCDHGRNAKY-KXLLNGJYSA-N	1	0	416.585	5.540	40	5		HKBBRO
COc1cc([N+](=O)[O-])c([C@@H]2[NH2+][C@@H](C)Cc3c4cc(F)c(Cl)cc4[nH]c32)cc1Cl	ZINC000261507198	558835772	/nfs/dbraw/zinc/83/57/72/558835772.db2.gz	GKLVJGQIEHUUDF-RLBGWGEZSA-N	1	0	424.259	5.154	40	5		HKBBRO
COc1cc([N+](=O)[O-])c([C@H]2[NH2+][C@@H](C)Cc3c4cc(F)c(Cl)cc4[nH]c32)cc1Cl	ZINC000261507199	558835724	/nfs/dbraw/zinc/83/57/24/558835724.db2.gz	GKLVJGQIEHUUDF-WPCRTTGESA-N	1	0	424.259	5.154	40	5		HKBBRO