smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@H](O)[C@@H]2C1	ZINC000068267599	205272214	/nfs/dbraw/zinc/27/22/14/205272214.db2.gz	ZLNAXGITCVOBLN-VXKWHMMOSA-N	1	0	393.483	3.900	1	5		GHBFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000026502476	204844800	/nfs/dbraw/zinc/84/48/00/204844800.db2.gz	RTCARKQZKUEVLN-UHFFFAOYSA-N	1	0	382.399	3.530	1	5		GHBFRO
COc1cc(C(=O)OCC[C@@H]2CCC[N@@+]3(C)CCCC[C@@H]23)cc(OC)c1OC	ZINC000253676672	717167576	/nfs/dbraw/zinc/16/75/76/717167576.db2.gz	IIWNKXJTEFNJSN-TXBYWVTISA-N	1	0	392.516	3.668	1	5		GHBFRO
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC[N@@H+]1C	ZINC000095589849	136182309	/nfs/dbraw/zinc/18/23/09/136182309.db2.gz	FPXFGQWJDCLQGG-ZDUSSCGKSA-N	1	0	388.855	3.641	1	5		GHBFRO
COc1cc(C(=O)OCC[C@@H]2CCC[N@+]3(C)CCCC[C@@H]23)cc(OC)c1OC	ZINC000253676667	717167433	/nfs/dbraw/zinc/16/74/33/717167433.db2.gz	IIWNKXJTEFNJSN-CEXJFXJFSA-N	1	0	392.516	3.668	1	5		GHBFRO
CC[C@H]1C[N+]2(C)CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000040475071	205067975	/nfs/dbraw/zinc/06/79/75/205067975.db2.gz	PGKZPKIXLHMKOH-MMOMWPDNSA-N	1	0	383.512	3.961	1	5		GHBFRO
CCn1c2cc[nH+]cc2c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000064573674	222075403	/nfs/dbraw/zinc/07/54/03/222075403.db2.gz	YIKKGNOXWKDTFD-UHFFFAOYSA-N	1	0	396.428	3.918	1	5		GHBFRO
CC[NH+](CC)CCn1nc2c3c1ccc(CNC=O)c3sc1ccccc21	ZINC000001891681	203922304	/nfs/dbraw/zinc/92/23/04/203922304.db2.gz	QKMNSESLTVGRBE-UHFFFAOYSA-N	1	0	380.517	3.992	1	5		GHBFRO
COc1ccc2c3ccc4c5c(cc6c4c3[n+](cc2c1OC(C)=O)CC6)OCO5	ZINC000096937408	205578391	/nfs/dbraw/zinc/57/83/91/205578391.db2.gz	STQIIKFTHBYVQC-UHFFFAOYSA-N	1	0	388.399	3.652	1	5		GHBFRO
CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2F)CC1	ZINC000103245403	136191068	/nfs/dbraw/zinc/19/10/68/136191068.db2.gz	YDLFNPHEWIPXMS-BJMVGYQFSA-N	1	0	398.438	3.528	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CCC[C@H]2[C@H]1[NH3+]	ZINC000073296355	222269595	/nfs/dbraw/zinc/26/95/95/222269595.db2.gz	ZGCLYFORSLOCKB-WMZHIEFXSA-N	1	0	378.472	3.997	1	5		GHBFRO
COc1cc2cnc3c4ccc(NCC[NH+](C)C)nc4ccc3c2cc1OC	ZINC000049803360	205130553	/nfs/dbraw/zinc/13/05/53/205130553.db2.gz	BGSBYRKRRLJMCV-UHFFFAOYSA-N	1	0	376.460	3.927	1	5		GHBFRO
C/C=C1/C[N+]2(C)C[C@H]3c4c5cccc(OC)c5n(C)c4[C@@H]2C[C@@H]1[C@H]3C(=O)OCC	ZINC000238742052	717162333	/nfs/dbraw/zinc/16/23/33/717162333.db2.gz	CWROKMXSMUFXRG-NPIYEPDHSA-N	1	0	395.523	3.931	1	5		GHBFRO
COc1cc2c(CC[NH3+])cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC	ZINC000040422994	205064928	/nfs/dbraw/zinc/06/49/28/205064928.db2.gz	LHTFXWJJXGPZFB-UHFFFAOYSA-N	1	0	376.412	3.788	1	5		GHBFRO
C[N+](C)(C)Cc1c(F)c(N)c2c(oc(C3C=CC(=N)C(F)=C3)cc2=O)c1F	ZINC000038153303	205036460	/nfs/dbraw/zinc/03/64/60/205036460.db2.gz	RZTCFPNTWLZHGY-UHFFFAOYSA-O	1	0	378.374	3.742	1	5		GHBFRO
C[NH+](C)CCOc1ccc2c(c1[N+](=O)[O-])CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21	ZINC000169353035	205830598	/nfs/dbraw/zinc/83/05/98/205830598.db2.gz	QMYJVFNQFKOONZ-HGWOPWLJSA-N	1	0	388.508	3.752	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2C[C@H](O)C[C@@H]2C1	ZINC000068267593	205272163	/nfs/dbraw/zinc/27/21/63/205272163.db2.gz	PYOOBNNMRMMLBP-ZIAGYGMSSA-N	1	0	379.456	3.510	1	5		GHBFRO
COc1cc(C(=O)OCC[C@H]2CCC[N+]3(C)CCCC[C@@H]23)cc(OC)c1OC	ZINC000058487440	717131091	/nfs/dbraw/zinc/13/10/91/717131091.db2.gz	IIWNKXJTEFNJSN-LEMITICQSA-N	1	0	392.516	3.668	1	5		GHBFRO
C[N+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2	ZINC000100372359	717143289	/nfs/dbraw/zinc/14/32/89/717143289.db2.gz	OATDVDIMNNZTEY-XWALJWNASA-N	1	0	398.498	3.575	1	5	in-man	GHBFRO
O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCC([NH+]3CCCC3)CC2)c(C(F)(F)F)c1	ZINC000072125858	205307224	/nfs/dbraw/zinc/30/72/24/205307224.db2.gz	GGDRUMFWJMVPFG-UHFFFAOYSA-N	1	0	388.346	3.586	1	5		GHBFRO
C[NH+](C)CCCNC(=O)c1ccc2[nH]c(=O)c3sc4ccccc4c3c2c1	ZINC000084689577	205399608	/nfs/dbraw/zinc/39/96/08/205399608.db2.gz	VWAZFNXPSBBTQS-UHFFFAOYSA-N	1	0	379.485	3.578	1	5		GHBFRO
C[NH+]1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1	ZINC000071316619	222181039	/nfs/dbraw/zinc/18/10/39/222181039.db2.gz	WWJRLPXUJXVCEF-UHFFFAOYSA-N	1	0	377.448	3.507	1	5		GHBFRO
COc1ccc(CC[N@+]2(C)COc3cc4oc(=O)cc(C)c4cc3C2)cc1OC	ZINC000256503023	717177769	/nfs/dbraw/zinc/17/77/69/717177769.db2.gz	JRZNIBFSAMOQTM-DEOSSOPVSA-N	1	0	396.463	3.658	1	5		GHBFRO
CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1	ZINC000095592834	535747522	/nfs/dbraw/zinc/74/75/22/535747522.db2.gz	OTWKATJZXRXYER-UHFFFAOYSA-N	1	0	388.855	3.642	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CC[C@@H](O)[C@@H]2C1	ZINC000095552485	208231752	/nfs/dbraw/zinc/23/17/52/208231752.db2.gz	SEZONGIKROPSNH-LEWJYISDSA-N	1	0	379.456	3.510	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2C[C@@H](O)CC[C@@H]2C1	ZINC000095555754	208232152	/nfs/dbraw/zinc/23/21/52/208232152.db2.gz	RHTBCPPXWPNYSU-CABCVRRESA-N	1	0	393.483	3.900	1	5		GHBFRO
CCCCCC[NH2+]C[C@@H](O)COc1cc(O)c2c(c1)oc1ccccc1c2=O	ZINC000096933359	208329681	/nfs/dbraw/zinc/32/96/81/208329681.db2.gz	PIAWKPIHZRUTLC-OAHLLOKOSA-N	1	0	385.460	3.561	1	5		GHBFRO
Cc1oc2cc(OC[C@H](O)C[N+](C)(C)C(C)C)ccc2c(=O)c1-c1ccccc1	ZINC000027102328	207322023	/nfs/dbraw/zinc/32/20/23/207322023.db2.gz	GVZQBPGDJWIFOU-LJQANCHMSA-N	1	0	396.507	3.993	1	5		GHBFRO
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=S)n4CC[NH+](C)C)c2c1	ZINC000033917317	207464688	/nfs/dbraw/zinc/46/46/88/207464688.db2.gz	XTMYSBDMZXDMRE-UHFFFAOYSA-N	1	0	397.460	3.879	1	5		GHBFRO
CC(C)[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2	ZINC000073160013	208033805	/nfs/dbraw/zinc/03/38/05/208033805.db2.gz	ZXAIBYRKWLCJDI-KKHVISAVSA-N	1	0	385.572	3.948	1	5		GHBFRO
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)[N@@H+](Cc2ccccc2)[C@@H]2CCCC[C@@H]2N1	ZINC000096929584	208329446	/nfs/dbraw/zinc/32/94/46/208329446.db2.gz	OOJZICCVLMYSBQ-PWRODBHTSA-N	1	0	379.460	3.969	1	5		GHBFRO
CCOc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCC[NH+](C)C)[nH]c4c2c1	ZINC000027108980	207322507	/nfs/dbraw/zinc/32/25/07/207322507.db2.gz	ADNOBGSWYUSLKR-UHFFFAOYSA-N	1	0	381.436	3.929	1	5		GHBFRO
COCC[N@+]1(C)CCC[C@@H](C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1	ZINC000253681443	717167583	/nfs/dbraw/zinc/16/75/83/717167583.db2.gz	AUIUWDZZXQWWOQ-IVZQSRNASA-N	1	0	392.541	3.994	1	5		GHBFRO
CN(C)CC[NH2+]Cc1cc2c(c3oc4ccccc4c(=O)c13)C=CC(C)(C)O2	ZINC000022452372	207253587	/nfs/dbraw/zinc/25/35/87/207253587.db2.gz	OTWNEAPSWYWBSR-UHFFFAOYSA-N	1	0	378.472	3.782	1	5		GHBFRO
CC(C)[N+](C)(C)C[C@@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1	ZINC000029551019	207365377	/nfs/dbraw/zinc/36/53/77/207365377.db2.gz	FZZWJXWMIZICKI-GOSISDBHSA-N	1	0	382.480	3.685	1	5		GHBFRO
COc1cc(C(=O)OCC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)cc(OC)c1OC	ZINC000253676671	717167523	/nfs/dbraw/zinc/16/75/23/717167523.db2.gz	IIWNKXJTEFNJSN-PRCFCKQXSA-N	1	0	392.516	3.668	1	5		GHBFRO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2Cl)C1C(=O)OC	ZINC000026184153	207310825	/nfs/dbraw/zinc/31/08/25/207310825.db2.gz	ZWRCMVHKUKUTSC-WSTOHFRZSA-N	1	0	380.784	3.669	1	5		GHBFRO
COc1ccc2[nH]c3c(cc4c(ccnc4C(=O)NCCC[NH+](C)C)c3C)c2c1	ZINC000026495380	207314054	/nfs/dbraw/zinc/31/40/54/207314054.db2.gz	DCZVAKPSSCECQH-UHFFFAOYSA-N	1	0	390.487	3.868	1	5		GHBFRO
[NH3+]CCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000095582634	208235950	/nfs/dbraw/zinc/23/59/50/208235950.db2.gz	WTVGWKKMFMLBSP-UHFFFAOYSA-N	1	0	384.219	3.882	1	5		GHBFRO
CC[NH+](CC)C[C@H](C)OC(=O)c1ccc2nc3ccc(C(C)C)cc3c(=O)n2c1	ZINC000029392558	207359953	/nfs/dbraw/zinc/35/99/53/207359953.db2.gz	HJXIOSVXQZSMKV-INIZCTEOSA-N	1	0	395.503	3.858	1	5		GHBFRO
COCC[N@@+]1(C)CCC[C@H](C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1	ZINC000253681449	717167591	/nfs/dbraw/zinc/16/75/91/717167591.db2.gz	AUIUWDZZXQWWOQ-NYHFZMIOSA-N	1	0	392.541	3.994	1	5		GHBFRO
[NH3+]CCCc1cc2c(Br)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12	ZINC000028955943	207352992	/nfs/dbraw/zinc/35/29/92/207352992.db2.gz	QVNAEWDNNFUYSB-UHFFFAOYSA-N	1	0	397.276	3.725	1	5		GHBFRO
CCCCCCOc1c(OC)cc(C(=O)OCCC[N+](C)(C)C)cc1OC	ZINC000026263881	207311956	/nfs/dbraw/zinc/31/19/56/207311956.db2.gz	AYYIMILKBRMBHS-UHFFFAOYSA-N	1	0	382.521	3.916	1	5		GHBFRO
CC(C)[NH+](CCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc13)C(C)C	ZINC000100754235	208381310	/nfs/dbraw/zinc/38/13/10/208381310.db2.gz	HDQRECDOVXWWAJ-UHFFFAOYSA-N	1	0	378.476	3.675	1	5		GHBFRO
CC[NH+](CC)CCn1nc2c3c1ccc([N+](=O)[O-])c3n(C)c1ccc(OC)cc21	ZINC000027102509	207322071	/nfs/dbraw/zinc/32/20/71/207322071.db2.gz	MTSDQDLBGCDMQM-UHFFFAOYSA-N	1	0	395.463	3.940	1	5		GHBFRO
COc1cc2ccc3c4cc5c(cc4c(OC)[n+](C)c3c2cc1OC)OCO5	ZINC000040866450	207613291	/nfs/dbraw/zinc/61/32/91/207613291.db2.gz	OKZVWVMZNUNIHN-UHFFFAOYSA-N	1	0	378.404	3.725	1	5		GHBFRO
C[NH+](C)[C@H]1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)C1	ZINC000095590299	208235810	/nfs/dbraw/zinc/23/58/10/208235810.db2.gz	WWEQETXLXQGPFH-AWEZNQCLSA-N	1	0	388.855	3.641	1	5		GHBFRO
CC(C)[N+](C)(C)C[C@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1	ZINC000029551023	207364460	/nfs/dbraw/zinc/36/44/60/207364460.db2.gz	FZZWJXWMIZICKI-SFHVURJKSA-N	1	0	382.480	3.685	1	5		GHBFRO
CCN(CC[NH+](CC)CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F	ZINC000072125859	207973835	/nfs/dbraw/zinc/97/38/35/207973835.db2.gz	STJKMNPPNXMJRA-UHFFFAOYSA-N	1	0	378.351	3.690	1	5		GHBFRO
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC[N@@H+]1C	ZINC000095589848	136182328	/nfs/dbraw/zinc/18/23/28/136182328.db2.gz	FPXFGQWJDCLQGG-CYBMUJFWSA-N	1	0	388.855	3.641	1	5		GHBFRO
Cn1c2nc3ccccc3c-2c(N2CC[NH+](CCO)CC2)c2cc(Cl)ccc21	ZINC000101683560	136189643	/nfs/dbraw/zinc/18/96/43/136189643.db2.gz	BCSRSEZIIMZZRG-UHFFFAOYSA-N	1	0	394.906	3.599	1	5		GHBFRO
CCn1c2ccc(O)cc2c2cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c21	ZINC000026493545	207315146	/nfs/dbraw/zinc/31/51/46/207315146.db2.gz	OJTNGINNYSVXLW-UHFFFAOYSA-N	1	0	390.487	3.668	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CC[C@H](O)[C@@H]2C1	ZINC000095554337	208232855	/nfs/dbraw/zinc/23/28/55/208232855.db2.gz	SEZONGIKROPSNH-SFTDATJTSA-N	1	0	379.456	3.510	1	5		GHBFRO
C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccc([N+](=O)[O-])s2)C1C(=O)OCC	ZINC000096900470	211348661	/nfs/dbraw/zinc/34/86/61/211348661.db2.gz	ALGPNPPAHVDLJF-NWCRWOLESA-N	1	0	380.422	3.858	1	5		GHBFRO
COc1ccc2c(C[NH+]3CCC(CO)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000028706195	210532470	/nfs/dbraw/zinc/53/24/70/210532470.db2.gz	GFBRRLPJNPKOEJ-UHFFFAOYSA-N	1	0	379.456	3.935	1	5		GHBFRO
CC(=O)O[C@@H]1C[N+]2(COC(=O)[C@H](c3ccccc3)C3CCCC3)CCC1CC2	ZINC000027526585	717114847	/nfs/dbraw/zinc/11/48/47/717114847.db2.gz	GCUSKIYKUNJONT-HPQVKGSHSA-N	1	0	386.512	3.633	1	5		GHBFRO
COc1cc2c3ccc4cnccc4c3n(CCC[NH+](C)C)c(=O)c2cc1OC	ZINC000071294644	211043562	/nfs/dbraw/zinc/04/35/62/211043562.db2.gz	KVBXTESBYHSATP-UHFFFAOYSA-N	1	0	391.471	3.672	1	5		GHBFRO
CCOC(=O)C[n+]1c2cc(OC)ccc2c2ccn3nc(CC)c(CC)cc3c1-2	ZINC000026577487	210501204	/nfs/dbraw/zinc/50/12/04/210501204.db2.gz	OAXQNJPUUJXZIF-UHFFFAOYSA-N	1	0	392.479	3.625	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CC[C@H](O)C[C@@H]2C1	ZINC000068267590	211032862	/nfs/dbraw/zinc/03/28/62/211032862.db2.gz	CNGIXIUEFVKHFX-CABCVRRESA-N	1	0	393.483	3.900	1	5		GHBFRO
C[NH2+]CCc1c2ccc3cc(OC)c(OC)cc3c2c(OC)c(OC)c1OC	ZINC000014765573	209193101	/nfs/dbraw/zinc/19/31/01/209193101.db2.gz	VMIFHEUVQQHIOK-UHFFFAOYSA-N	1	0	385.460	3.798	1	5	endogenous,in-man	GHBFRO
COc1cc2c3ccc4ncccc4c3nc(NCC[NH+](C)C)c2cc1OC	ZINC000071281652	211042951	/nfs/dbraw/zinc/04/29/51/211042951.db2.gz	CYQAJOSGHOZLFQ-UHFFFAOYSA-N	1	0	376.460	3.927	1	5		GHBFRO
COc1cc(CC[N+](C)(C)C)c2ccc3cc4c(c5c(=O)oc1c2c35)OCO4	ZINC000014765611	717110929	/nfs/dbraw/zinc/11/09/29/717110929.db2.gz	CLRAWTBIUBZTKD-UHFFFAOYSA-N	1	0	380.420	3.523	1	5		GHBFRO
CC(=O)O[C@H]1C[N+]2(COC(=O)[C@@H](c3ccccc3)C3CCCC3)CCC1CC2	ZINC000027526591	717114838	/nfs/dbraw/zinc/11/48/38/717114838.db2.gz	GCUSKIYKUNJONT-GNBVAXDKSA-N	1	0	386.512	3.633	1	5		GHBFRO
CC[NH+](CC)CCn1c(=O)c2cc3c(cc2c2ccc4ncccc4c21)OCO3	ZINC000071295302	211044132	/nfs/dbraw/zinc/04/41/32/211044132.db2.gz	MSIKXLCPZQJRNS-UHFFFAOYSA-N	1	0	389.455	3.773	1	5		GHBFRO
C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)cc1)N1CCCCC1	ZINC000073158425	211125234	/nfs/dbraw/zinc/12/52/34/211125234.db2.gz	TXMQKSRNNXQQRH-NRFANRHFSA-N	1	0	379.952	3.823	1	5		GHBFRO
COc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CC[NH+]3CCCC3)[nH]c4c2c1	ZINC000027526828	210514659	/nfs/dbraw/zinc/51/46/59/210514659.db2.gz	URCBZTZGTMTTPA-UHFFFAOYSA-N	1	0	379.420	3.683	1	5		GHBFRO
CC(=O)O[C@@H]1C[N+]2(COC(=O)[C@@H](c3ccccc3)C3CCCC3)CCC1CC2	ZINC000027526589	717114656	/nfs/dbraw/zinc/11/46/56/717114656.db2.gz	GCUSKIYKUNJONT-QOGHZYJPSA-N	1	0	386.512	3.633	1	5		GHBFRO
COCC[N@+]1(C)CCC[C@H](C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1	ZINC000253681455	717167405	/nfs/dbraw/zinc/16/74/05/717167405.db2.gz	AUIUWDZZXQWWOQ-OYHNWAKOSA-N	1	0	392.541	3.994	1	5		GHBFRO
CC[NH+](CC)CCCNc1ccc2ncn3c2c1c(=O)c1cc(OC)ccc13	ZINC000100894149	211392271	/nfs/dbraw/zinc/39/22/71/211392271.db2.gz	BICFJCPXFDSFHE-UHFFFAOYSA-N	1	0	378.476	3.591	1	5		GHBFRO
C[N@@H+]1CCCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1	ZINC000095586369	211280878	/nfs/dbraw/zinc/28/08/78/211280878.db2.gz	KGNCUTSDWNMVFL-UHFFFAOYSA-N	1	0	388.855	3.642	1	5		GHBFRO
COc1cc(C(=O)OCC[C@@H]2CCC[N+]3(C)CCCC[C@@H]23)cc(OC)c1OC	ZINC000000689708	717087308	/nfs/dbraw/zinc/08/73/08/717087308.db2.gz	IIWNKXJTEFNJSN-WSJPMQGYSA-N	1	0	392.516	3.668	1	5		GHBFRO
CCCCCC[NH2+]C[C@H](O)COc1cc(O)c2c(c1)oc1ccccc1c2=O	ZINC000096933358	211353187	/nfs/dbraw/zinc/35/31/87/211353187.db2.gz	PIAWKPIHZRUTLC-HNNXBMFYSA-N	1	0	385.460	3.561	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@@H](O)[C@@H]2C1	ZINC000095554448	211277632	/nfs/dbraw/zinc/27/76/32/211277632.db2.gz	ZLNAXGITCVOBLN-FCHUYYIVSA-N	1	0	393.483	3.900	1	5		GHBFRO
CC[NH+](CC)CCn1cc2c3c1-c1ccccc1S(=O)(=O)c3ccc2[N+](=O)[O-]	ZINC000071340767	211046816	/nfs/dbraw/zinc/04/68/16/211046816.db2.gz	LFPAGYWTWMVNDO-UHFFFAOYSA-N	1	0	399.472	3.705	1	5		GHBFRO
C[N+]1(CCF)[C@@H]2CC[C@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2	ZINC000013885176	210096103	/nfs/dbraw/zinc/09/61/03/210096103.db2.gz	OATDVDIMNNZTEY-MYWYYWIJSA-N	1	0	398.498	3.575	1	5		GHBFRO
CCN(CC)c1ccc2nc3c(cc(NCCCO)c4ccccc43)[o+]c2c1	ZINC000029058721	210540166	/nfs/dbraw/zinc/54/01/66/210540166.db2.gz	IUXDCUJECJMAFD-UHFFFAOYSA-O	1	0	376.480	3.692	1	5		GHBFRO
CC[N+](C)(CC)CCNC(=O)c1cnc2c3c1cccc3-c1ccccc1C2=O	ZINC000043017244	717128193	/nfs/dbraw/zinc/12/81/93/717128193.db2.gz	CTEYYHJFQJOQND-UHFFFAOYSA-O	1	0	388.491	3.662	1	5		GHBFRO
COCC[N+]1(C)CCC[C@@H](C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1	ZINC000028460012	717115834	/nfs/dbraw/zinc/11/58/34/717115834.db2.gz	AUIUWDZZXQWWOQ-JGHKVMFLSA-N	1	0	392.541	3.994	1	5		GHBFRO
CC[C@H]1C[N@@+]2(C)CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000253782627	717168161	/nfs/dbraw/zinc/16/81/61/717168161.db2.gz	PGKZPKIXLHMKOH-JFBPHBBWSA-N	1	0	383.512	3.961	1	5		GHBFRO
CC[C@H]1C[N@+]2(C)CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000253782632	717168284	/nfs/dbraw/zinc/16/82/84/717168284.db2.gz	PGKZPKIXLHMKOH-PIDNANAHSA-N	1	0	383.512	3.961	1	5		GHBFRO
COc1ccc(C(=O)c2c(C)n(CC[N+]3(C)CCOCC3)c3ccccc32)cc1	ZINC000013742534	210087732	/nfs/dbraw/zinc/08/77/32/210087732.db2.gz	XNGGKKVXOPZGNV-UHFFFAOYSA-N	1	0	393.507	3.666	1	5		GHBFRO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2Cl)C1C(=O)OC	ZINC000100025590	211382737	/nfs/dbraw/zinc/38/27/37/211382737.db2.gz	ZWRCMVHKUKUTSC-NWCRWOLESA-N	1	0	380.784	3.669	1	5		GHBFRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(N1CC(c3ccccc3)(c3ccccc3)NC1=O)C2	ZINC000034802127	210666784	/nfs/dbraw/zinc/66/67/84/210666784.db2.gz	ULSVQRMDLUIMAZ-FRIKZZABSA-O	1	0	376.524	3.725	1	5		GHBFRO
C[NH+](C)CCN1C(=O)c2cccc3cc(-c4cccc([N+](=O)[O-])c4)cc(c32)C1=O	ZINC000066100154	222137323	/nfs/dbraw/zinc/13/73/23/222137323.db2.gz	YPJWSZCPOVPZHT-UHFFFAOYSA-N	1	0	389.411	3.573	1	5		GHBFRO
C[NH+](C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1	ZINC000013726465	212150249	/nfs/dbraw/zinc/15/02/49/212150249.db2.gz	GWLYGKHENDIOMW-UHFFFAOYSA-N	1	0	380.426	3.503	1	5		GHBFRO
C[NH+](C)Cc1ccc(CSCCNc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])o1	ZINC000013726469	212149142	/nfs/dbraw/zinc/14/91/42/212149142.db2.gz	LAFTTYMJFZRMQP-UHFFFAOYSA-N	1	0	398.416	3.642	1	5		GHBFRO
C[NH+](C)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)C1	ZINC000095590298	222358603	/nfs/dbraw/zinc/35/86/03/222358603.db2.gz	WWEQETXLXQGPFH-CQSZACIVSA-N	1	0	388.855	3.641	1	5		GHBFRO
C[NH+]1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])nc32)CC1	ZINC000013523643	221270531	/nfs/dbraw/zinc/27/05/31/221270531.db2.gz	FXZBOGLCSOPCIH-UHFFFAOYSA-N	1	0	379.420	3.533	1	5		GHBFRO
CCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC	ZINC000026259700	717114097	/nfs/dbraw/zinc/11/40/97/717114097.db2.gz	YIRGVENDLNIQSF-UHFFFAOYSA-N	1	0	382.521	3.916	1	5		GHBFRO
Cc1ccc2c(c1)sc1c2c2cc(C(=O)NCCC[NH+](C)C)ccc2[nH]c1=O	ZINC000084689580	222319033	/nfs/dbraw/zinc/31/90/33/222319033.db2.gz	HGPGFWXWUGWICH-UHFFFAOYSA-N	1	0	393.512	3.886	1	5		GHBFRO
COc1ccc(CC[N@@+]2(C)COc3cc4oc(=O)cc(C)c4cc3C2)cc1OC	ZINC000256503026	717177461	/nfs/dbraw/zinc/17/74/61/717177461.db2.gz	JRZNIBFSAMOQTM-XMMPIXPASA-N	1	0	396.463	3.658	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@@]2(CO)C1	ZINC000095603205	222359414	/nfs/dbraw/zinc/35/94/14/222359414.db2.gz	KSSDYLDWAFPPIT-DEOSSOPVSA-N	1	0	393.483	3.902	1	5		GHBFRO
CCCCCCOc1c(OC)cc(CC(=O)OCCC[N+](C)(C)C)cc1OC	ZINC000026262763	717114101	/nfs/dbraw/zinc/11/41/01/717114101.db2.gz	QPSHHFAUHLYIMT-UHFFFAOYSA-N	1	0	396.548	3.845	1	5		GHBFRO
Cc1oc2cc(OC[C@@H](O)C[N+](C)(C)C(C)C)ccc2c(=O)c1-c1ccccc1	ZINC000027102331	717114539	/nfs/dbraw/zinc/11/45/39/717114539.db2.gz	GVZQBPGDJWIFOU-IBGZPJMESA-N	1	0	396.507	3.993	1	5		GHBFRO
COCC[N@@+]1(C)CCC[C@@H](C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1	ZINC000253681459	717167558	/nfs/dbraw/zinc/16/75/58/717167558.db2.gz	AUIUWDZZXQWWOQ-QRQCRPRQSA-N	1	0	392.541	3.994	1	5		GHBFRO
Cc1c2c(cc3c1ccnc3C(=O)NCCC[NH+](C)C)c1cc(O)ccc1n2C	ZINC000001538911	212248901	/nfs/dbraw/zinc/24/89/01/212248901.db2.gz	XTNHPYASATZYFN-UHFFFAOYSA-N	1	0	390.487	3.575	1	5		GHBFRO
C[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)cc1)N1CCCCC1	ZINC000073158422	222267169	/nfs/dbraw/zinc/26/71/69/222267169.db2.gz	TXMQKSRNNXQQRH-OAQYLSRUSA-N	1	0	379.952	3.823	1	5		GHBFRO
COc1ccc2c(c[n+](C)c3c4cc5c(cc4cc(OC)c23)OCO5)c1OC	ZINC000033830146	291133273	/nfs/dbraw/zinc/13/32/73/291133273.db2.gz	MFHSASJJLSOHPD-UHFFFAOYSA-N	1	0	378.404	3.725	1	5	biogenic,in-vitro	GHBFRO
CC[NH+](CC)CCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3	ZINC000071280526	222178676	/nfs/dbraw/zinc/17/86/76/222178676.db2.gz	SDHMPFJIYHARSG-UHFFFAOYSA-N	1	0	389.455	3.773	1	5		GHBFRO
CC[NH+](CC)CCCNc1ccc2nc(C)n3c2c1c(=O)c1cc(O)ccc13	ZINC000005114743	220831709	/nfs/dbraw/zinc/83/17/09/220831709.db2.gz	QLYLRFLMYPPPSP-UHFFFAOYSA-N	1	0	378.476	3.597	1	5		GHBFRO
COCC[N+]1(C)CCC[C@H](C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1	ZINC000028460015	221676703	/nfs/dbraw/zinc/67/67/03/221676703.db2.gz	AUIUWDZZXQWWOQ-UEDXYCIISA-N	1	0	392.541	3.994	1	5		GHBFRO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CC[C@@H](O)C[C@@H]2C1	ZINC000068267589	222171060	/nfs/dbraw/zinc/17/10/60/222171060.db2.gz	CNGIXIUEFVKHFX-HUUCEWRRSA-N	1	0	393.483	3.900	1	5		GHBFRO
C[NH+]1CCC(c2c[nH]c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc32)CC1	ZINC000013523679	221270335	/nfs/dbraw/zinc/27/03/35/221270335.db2.gz	JAYOKUDGYAUIEC-UHFFFAOYSA-N	1	0	379.420	3.533	1	5		GHBFRO
C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccc([N+](=O)[O-])s2)C1C(=O)OCC	ZINC000084549503	222315684	/nfs/dbraw/zinc/31/56/84/222315684.db2.gz	ALGPNPPAHVDLJF-WSTOHFRZSA-N	1	0	380.422	3.858	1	5		GHBFRO
COc1cc(C(=O)OCC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)cc(OC)c1OC	ZINC000253677401	717167568	/nfs/dbraw/zinc/16/75/68/717167568.db2.gz	IIWNKXJTEFNJSN-XAEMIUIASA-N	1	0	392.516	3.668	1	5		GHBFRO
CC(=O)O[C@H]1C[N+]2(COC(=O)[C@H](c3ccccc3)C3CCCC3)CCC1CC2	ZINC000027526587	717114480	/nfs/dbraw/zinc/11/44/80/717114480.db2.gz	GCUSKIYKUNJONT-JSXGBRPTSA-N	1	0	386.512	3.633	1	5		GHBFRO