smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ncc(C[N@@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cn1	ZINC000585295200	568746716	/nfs/dbraw/zinc/74/67/16/568746716.db2.gz	PQGWVXDYYNXPPH-INIZCTEOSA-N	1	0	420.546	3.389	40	30		HFEBRO
CCOC(=O)[C@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C1	ZINC000004084914	557511577	/nfs/dbraw/zinc/51/15/77/557511577.db2.gz	NNDFFLFUGPXXIM-ZKVMMLQSSA-N	1	0	405.535	2.787	40	30		HFEBRO
COc1cccc(NC(=S)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)c1	ZINC000018097751	558831140	/nfs/dbraw/zinc/83/11/40/558831140.db2.gz	RPDPHIAZSMDLOM-UHFFFAOYSA-N	1	0	424.534	2.822	40	30		HFEBRO
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)[C@@H](C)C1	ZINC000253568093	569317943	/nfs/dbraw/zinc/31/79/43/569317943.db2.gz	KVOZOKHNJRRHAW-GJZGRUSLSA-N	1	0	423.539	2.897	40	30		HFEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000015319352	518606152	/nfs/dbraw/zinc/60/61/52/518606152.db2.gz	KNTDJJMNRXBLGP-XBVRUNOSSA-N	1	0	401.466	2.602	40	30		HFEBRO
CCCCCCCOC[C@H](O)CNCC[NH2+]C[C@@H](O)COCCCCCCC	ZINC000104060124	559157605	/nfs/dbraw/zinc/15/76/05/559157605.db2.gz	MOTRYGPIULYXRV-FGZHOGPDSA-N	1	0	404.636	2.861	40	30		HFEBRO
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCC[NH+](C)C)o3)cc2)C1	ZINC000036627919	569211121	/nfs/dbraw/zinc/21/11/21/569211121.db2.gz	INQVLAQVFUHPAB-OAHLLOKOSA-N	1	0	417.535	2.607	40	30		HFEBRO
C[NH+](C)CCNc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1	ZINC000328966515	571304669	/nfs/dbraw/zinc/30/46/69/571304669.db2.gz	CMFCFNQIOVGRBJ-UHFFFAOYSA-N	1	0	412.313	3.464	40	30		HFEBRO
[NH3+]C[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000100236736	559182071	/nfs/dbraw/zinc/18/20/71/559182071.db2.gz	KVUQLONSXVIRMZ-SCSAIBSYSA-N	1	0	405.179	2.764	40	30		HFEBRO
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)CC1	ZINC000059489995	568707941	/nfs/dbraw/zinc/70/79/41/568707941.db2.gz	QKOOMVXFAZQGDO-UHFFFAOYSA-N	1	0	409.512	2.509	40	30		HFEBRO
O=C(c1ccccc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(Cl)cc1	ZINC000022078501	526267780	/nfs/dbraw/zinc/26/77/80/526267780.db2.gz	HITOUDNFAUXQBG-GOSISDBHSA-N	1	0	400.862	2.500	40	30		HFEBRO
CCOC(=O)[C@@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C1	ZINC000004088313	557512299	/nfs/dbraw/zinc/51/22/99/557512299.db2.gz	MRCZGRKLFRRWMY-YPLUFQGESA-N	1	0	405.535	2.789	40	30		HFEBRO
COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(CC[NH+](C)C)c3ncn2n1	ZINC000059727735	568933368	/nfs/dbraw/zinc/93/33/68/568933368.db2.gz	UCRCATVVWUXYIK-MSXFZWOLSA-N	1	0	421.505	2.817	40	30		HFEBRO
C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)cc1	ZINC000019291339	569017806	/nfs/dbraw/zinc/01/78/06/569017806.db2.gz	IGEPZNBXDLOKMM-XMMPIXPASA-N	1	0	416.525	2.836	40	30		HFEBRO
C=CCOc1c(Cl)cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000022074598	519004448	/nfs/dbraw/zinc/00/44/48/519004448.db2.gz	HGWRUCUBIOLOGQ-UHFFFAOYSA-N	1	0	410.923	2.893	40	30		HFEBRO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1	ZINC000019080858	569017723	/nfs/dbraw/zinc/01/77/23/569017723.db2.gz	YFSNGQASNUYADN-NRFANRHFSA-N	1	0	414.509	2.944	40	30		HFEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccccn2)CC1	ZINC000004027394	560597330	/nfs/dbraw/zinc/59/73/30/560597330.db2.gz	RZVAWRGRSLEWCO-RHEDTODXSA-N	1	0	411.546	2.731	40	30		HFEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000100162583	569012771	/nfs/dbraw/zinc/01/27/71/569012771.db2.gz	GZGMLSAYZDFQMJ-KAMWDBRHSA-N	1	0	415.493	2.598	40	30		HFEBRO
C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc1	ZINC000019291338	569017784	/nfs/dbraw/zinc/01/77/84/569017784.db2.gz	IGEPZNBXDLOKMM-DEOSSOPVSA-N	1	0	416.525	2.836	40	30		HFEBRO
CCOc1ccc2nc(NCCCNC(=S)NCCC[NH+](C)C)c(C#N)cc2c1	ZINC000020151277	521304717	/nfs/dbraw/zinc/30/47/17/521304717.db2.gz	XCSKPBLTEZHGEF-UHFFFAOYSA-N	1	0	414.579	2.723	40	30		HFEBRO
CCCCCCCOC[C@@H](O)CNCC[NH2+]C[C@H](O)COCCCCCCC	ZINC000104060118	559157623	/nfs/dbraw/zinc/15/76/23/559157623.db2.gz	MOTRYGPIULYXRV-VXKWHMMOSA-N	1	0	404.636	2.861	40	30		HFEBRO
CCOC(=O)C1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]32)CC1	ZINC000004086440	569321410	/nfs/dbraw/zinc/32/14/10/569321410.db2.gz	FYSKYOJRRBPEMJ-SYNBWIPHSA-N	1	0	405.535	2.789	40	30		HFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000036034665	518878811	/nfs/dbraw/zinc/87/88/11/518878811.db2.gz	CCPFXTOFIDHMBG-QLBZUPSYSA-N	1	0	409.530	2.834	40	30		HFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@H](CC(C)C)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000036034666	518878953	/nfs/dbraw/zinc/87/89/53/518878953.db2.gz	CCPFXTOFIDHMBG-ZHNFZGJGSA-N	1	0	409.530	2.834	40	30		HFEBRO
C=CCN(c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224378646	559229540	/nfs/dbraw/zinc/22/95/40/559229540.db2.gz	POEOANQNPDCYNR-UHFFFAOYSA-N	1	0	413.543	2.892	40	30		HFEBRO
C=CCN(Cc1ccc(C(=O)NCCC[NH+](C)C)cc1)S(=O)(=O)c1ccccc1	ZINC000224473181	559239087	/nfs/dbraw/zinc/23/90/87/559239087.db2.gz	UTJQMVZYRSDTGH-UHFFFAOYSA-N	1	0	415.559	2.745	40	30		HFEBRO
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)[C@@H](C)C1	ZINC000253568092	569317959	/nfs/dbraw/zinc/31/79/59/569317959.db2.gz	KVOZOKHNJRRHAW-CABCVRRESA-N	1	0	423.539	2.897	40	30		HFEBRO
CCOC(=O)C1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)CC1	ZINC000004086432	569321467	/nfs/dbraw/zinc/32/14/67/569321467.db2.gz	FYSKYOJRRBPEMJ-VMOSYGLWSA-N	1	0	405.535	2.789	40	30		HFEBRO
O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000015079962	558986954	/nfs/dbraw/zinc/98/69/54/558986954.db2.gz	MXQJHPAFMHXLPN-LJQANCHMSA-N	1	0	414.889	2.890	40	30		HFEBRO
C/C(=N/NC(N)=[NH2+])[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000104296043	559159952	/nfs/dbraw/zinc/15/99/52/559159952.db2.gz	BTUNDGVYJMCZIF-LJVJYMEISA-N	1	0	421.501	2.667	40	30		HFEBRO
C=CCN(Cc1ccc(C(=O)NCC[NH+](C)C)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224479789	559239159	/nfs/dbraw/zinc/23/91/59/559239159.db2.gz	XPTCVSRHQBFQFW-UHFFFAOYSA-N	1	0	415.559	2.663	40	30		HFEBRO
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)[C@H](C)C1	ZINC000059490000	568708092	/nfs/dbraw/zinc/70/80/92/568708092.db2.gz	KVOZOKHNJRRHAW-HUUCEWRRSA-N	1	0	423.539	2.897	40	30		HFEBRO
C[C@@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)[NH+]1CCCC1	ZINC000019079804	569017690	/nfs/dbraw/zinc/01/76/90/569017690.db2.gz	BHDVGQLSAJCFFR-FQEVSTJZSA-N	1	0	422.573	2.973	40	30		HFEBRO
C=CCN1CCN(C(=O)C[NH+]2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000257238202	569059069	/nfs/dbraw/zinc/05/90/69/569059069.db2.gz	HJYXDJZMNPNXCL-QHCPKHFHSA-N	1	0	418.541	2.612	40	30		HFEBRO
COc1ccc(NC(=S)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	ZINC000018098453	558831062	/nfs/dbraw/zinc/83/10/62/558831062.db2.gz	CWDSEOPCLPTMSU-UHFFFAOYSA-N	1	0	424.534	2.822	40	30		HFEBRO
C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CC[NH+](C)CC1	ZINC000059490001	568708011	/nfs/dbraw/zinc/70/80/11/568708011.db2.gz	KVOZOKHNJRRHAW-LSDHHAIUSA-N	1	0	423.539	2.897	40	30		HFEBRO
C#CCNC(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171777	518284339	/nfs/dbraw/zinc/28/43/39/518284339.db2.gz	MFYYWYIXUBMMSK-PMACEKPBSA-N	1	0	403.530	2.774	40	30	biogenic,in-vitro	HFEBRO
C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)CC1	ZINC000059489989	568708086	/nfs/dbraw/zinc/70/80/86/568708086.db2.gz	FUKDYPZHNPZZEI-UHFFFAOYSA-N	1	0	409.512	2.653	40	30		HFEBRO
C=CCNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000019562110	569018157	/nfs/dbraw/zinc/01/81/57/569018157.db2.gz	IYUFZERJXMEKAW-RCZVLFRGSA-N	1	0	419.525	2.544	40	30		HFEBRO
CN(C)c1ncc(C[N@@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cn1	ZINC000585295201	571304760	/nfs/dbraw/zinc/30/47/60/571304760.db2.gz	PQGWVXDYYNXPPH-MRXNPFEDSA-N	1	0	420.546	3.389	40	30		HFEBRO
O=C(c1ccccc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(Cl)cc1	ZINC000022078497	526268195	/nfs/dbraw/zinc/26/81/95/526268195.db2.gz	HITOUDNFAUXQBG-SFHVURJKSA-N	1	0	400.862	2.500	40	30		HFEBRO
CC[NH+](CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000017129159	558823432	/nfs/dbraw/zinc/82/34/32/558823432.db2.gz	HNKZFUVSYRTEPF-XLBRYUSPSA-N	1	0	409.629	2.601	40	30		HFEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@H](Cn3nnc(-c4ccccn4)n3)C2)cc1OC	ZINC000019550161	569018125	/nfs/dbraw/zinc/01/81/25/569018125.db2.gz	BYFBXYMKASNOLX-IBGZPJMESA-N	1	0	418.501	2.668	40	30		HFEBRO
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCCN1CCOCC1)C2	ZINC000049171830	519283136	/nfs/dbraw/zinc/28/31/36/519283136.db2.gz	HOTOJZPGHJFMGF-VXKWHMMOSA-N	1	0	424.589	2.877	40	30	biogenic,in-vitro	HFEBRO
CC[NH+](CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000104221044	559159138	/nfs/dbraw/zinc/15/91/38/559159138.db2.gz	HNKZFUVSYRTEPF-JPYULTFVSA-N	1	0	409.629	2.601	40	30		HFEBRO
CCOC(=O)C1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1	ZINC000004086443	569321395	/nfs/dbraw/zinc/32/13/95/569321395.db2.gz	FYSKYOJRRBPEMJ-FXSVLNLJSA-N	1	0	405.535	2.789	40	30		HFEBRO
CCCCCCCOC[C@H](O)CNCC[NH2+]C[C@H](O)COCCCCCCC	ZINC000104060113	559157626	/nfs/dbraw/zinc/15/76/26/559157626.db2.gz	MOTRYGPIULYXRV-SZPZYZBQSA-N	1	0	404.636	2.861	40	30		HFEBRO
C=CCN(c1ccc(C(=O)NCCC[NH+](C)C)cc1)S(=O)(=O)c1ccccc1	ZINC000224375514	559229560	/nfs/dbraw/zinc/22/95/60/559229560.db2.gz	JJXQLCIEENOIKC-UHFFFAOYSA-N	1	0	401.532	2.749	40	30		HFEBRO
C=CCN1CCN(C(=O)C[NH+]2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000257238201	569059086	/nfs/dbraw/zinc/05/90/86/569059086.db2.gz	HJYXDJZMNPNXCL-HSZRJFAPSA-N	1	0	418.541	2.612	40	30		HFEBRO
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCCNC(C)=O)C2	ZINC000049171690	519347422	/nfs/dbraw/zinc/34/74/22/519347422.db2.gz	AQQPIUQGTPLHBE-SFTDATJTSA-N	1	0	408.546	2.518	40	30	biogenic,in-vitro	HFEBRO
CCOc1ccc(NC(=O)C[C@@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607430	521071379	/nfs/dbraw/zinc/07/13/79/521071379.db2.gz	RXLBHNDQJSEDRQ-KRWDZBQOSA-N	1	0	408.462	2.653	40	30		HFEBRO
CC[NH+](CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000017129156	558823462	/nfs/dbraw/zinc/82/34/62/558823462.db2.gz	HNKZFUVSYRTEPF-ODBJKWOFSA-N	1	0	409.629	2.601	40	30		HFEBRO
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CC[NH+](C)CC1	ZINC000059489984	568707982	/nfs/dbraw/zinc/70/79/82/568707982.db2.gz	ANJXPHXHUHARNY-UHFFFAOYSA-N	1	0	411.528	2.899	40	30		HFEBRO
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1nc(C#N)c(C#N)nc12	ZINC000006755204	569109650	/nfs/dbraw/zinc/10/96/50/569109650.db2.gz	IFRPVIJQDXFDJC-RPWUZVMVSA-N	1	0	420.561	2.974	40	30		HFEBRO
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1	ZINC000036627641	569211190	/nfs/dbraw/zinc/21/11/90/569211190.db2.gz	HFFNVJFOKBJXGX-UHFFFAOYSA-N	1	0	405.524	2.607	40	30		HFEBRO
CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Oc3ccccc3)cc2)n1	ZINC000020503072	558380937	/nfs/dbraw/zinc/38/09/37/558380937.db2.gz	OHTTZBSRJZMPDX-UHFFFAOYSA-N	1	0	407.430	2.726	40	30		HFEBRO
O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccc(Cl)cc1)c1ccccc1	ZINC000015079959	558987091	/nfs/dbraw/zinc/98/70/91/558987091.db2.gz	MXQJHPAFMHXLPN-IBGZPJMESA-N	1	0	414.889	2.890	40	30		HFEBRO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1	ZINC000019080855	569017549	/nfs/dbraw/zinc/01/75/49/569017549.db2.gz	YFSNGQASNUYADN-OAQYLSRUSA-N	1	0	414.509	2.944	40	30		HFEBRO
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCC[NH+](C)C)o3)cc2)C1	ZINC000036627922	569211127	/nfs/dbraw/zinc/21/11/27/569211127.db2.gz	INQVLAQVFUHPAB-HNNXBMFYSA-N	1	0	417.535	2.607	40	30		HFEBRO
CCOC(=O)[C@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C1	ZINC000004088328	557512313	/nfs/dbraw/zinc/51/23/13/557512313.db2.gz	MRCZGRKLFRRWMY-REVDCZTESA-N	1	0	405.535	2.789	40	30		HFEBRO
Cc1nc(CN2CCN(C)C(=O)C23CC[NH+](Cc2cccc(C#N)c2)CC3)cs1	ZINC000096230296	568706442	/nfs/dbraw/zinc/70/64/42/568706442.db2.gz	IMGPXMUJQHISHF-UHFFFAOYSA-N	1	0	409.559	2.632	40	30		HFEBRO
CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cccc(C#N)c3)c4=O)C2)CC1	ZINC000005413670	291215259	/nfs/dbraw/zinc/21/52/59/291215259.db2.gz	WWNFOAMZCHTPLA-PZJWPPBQSA-N	1	0	416.525	2.817	40	30	biogenic,in-vitro	HFEBRO
CC[NH+](CC)CCCNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N	ZINC000036627609	569211150	/nfs/dbraw/zinc/21/11/50/569211150.db2.gz	SEQAOGTZLJVLNU-UHFFFAOYSA-N	1	0	405.524	2.607	40	30		HFEBRO
C[N@H+](C[C@@H](O)c1ccc(O)cc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21	ZINC000012864551	558481558	/nfs/dbraw/zinc/48/15/58/558481558.db2.gz	SIRZFYZVVVSIKU-XWAVVWGJSA-N	1	0	415.530	2.884	40	30		HFEBRO
CCOC(=O)[C@@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1	ZINC000012882869	560788316	/nfs/dbraw/zinc/78/83/16/560788316.db2.gz	NNDFFLFUGPXXIM-CWCNZBRYSA-N	1	0	405.535	2.787	40	30		HFEBRO
C=CCNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000019562107	569018203	/nfs/dbraw/zinc/01/82/03/569018203.db2.gz	IYUFZERJXMEKAW-RDGATRHJSA-N	1	0	419.525	2.544	40	30		HFEBRO
CCOc1ccc(NC(=O)C[C@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607433	521074459	/nfs/dbraw/zinc/07/44/59/521074459.db2.gz	RXLBHNDQJSEDRQ-QGZVFWFLSA-N	1	0	408.462	2.653	40	30		HFEBRO
CC[NH+](CC)CCN=C1NC(=CC=CC=NN(C)C(=S)SC)C(C)=NN1C	ZINC000008648362	557798236	/nfs/dbraw/zinc/79/82/36/557798236.db2.gz	HNKZFUVSYRTEPF-AVBGCANBSA-N	1	0	409.629	2.601	40	30		HFEBRO
C=CCNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000247942775	569315835	/nfs/dbraw/zinc/31/58/35/569315835.db2.gz	IYUFZERJXMEKAW-WIOPSUGQSA-N	1	0	419.525	2.544	40	30		HFEBRO
C=CCNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccc(OC)cc1C(=O)N2	ZINC000247942772	559275054	/nfs/dbraw/zinc/27/50/54/559275054.db2.gz	IYUFZERJXMEKAW-DHLKQENFSA-N	1	0	419.525	2.544	40	30		HFEBRO
CCOC(=O)C1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1	ZINC000006623683	560632053	/nfs/dbraw/zinc/63/20/53/560632053.db2.gz	WNPHQPQTIHYUDG-RZAOMFONSA-N	1	0	405.535	2.787	40	30		HFEBRO
CCOC(=O)C1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)CC1	ZINC000006623682	560632109	/nfs/dbraw/zinc/63/21/09/560632109.db2.gz	WNPHQPQTIHYUDG-WVLFGZBWSA-N	1	0	405.535	2.787	40	30		HFEBRO
C[C@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)[NH+]1CCCC1	ZINC000019079800	569017733	/nfs/dbraw/zinc/01/77/33/569017733.db2.gz	BHDVGQLSAJCFFR-HXUWFJFHSA-N	1	0	422.573	2.973	40	30		HFEBRO
Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCC[NH+](C)C)CC3)nc2c1	ZINC000012481324	569401620	/nfs/dbraw/zinc/40/16/20/569401620.db2.gz	CRWPLZXAAQIQKO-UHFFFAOYSA-N	1	0	410.591	2.753	40	30		HFEBRO
CCOC(=O)C=C(NNc1ccccc1[N+](=O)[O-])[NH2+]Nc1ccccc1[N+](=O)[O-]	ZINC000016577031	558796211	/nfs/dbraw/zinc/79/62/11/558796211.db2.gz	MVYPBIIROXCADB-UHFFFAOYSA-N	1	0	402.367	2.798	40	30		HFEBRO
[NH3+]C[C@H](O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000100236734	559182133	/nfs/dbraw/zinc/18/21/33/559182133.db2.gz	KVUQLONSXVIRMZ-BYPYZUCNSA-N	1	0	405.179	2.764	40	30		HFEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000096299597	568937956	/nfs/dbraw/zinc/93/79/56/568937956.db2.gz	KNTDJJMNRXBLGP-ODSAXCBOSA-N	1	0	401.466	2.602	40	30		HFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000004597953	568963907	/nfs/dbraw/zinc/96/39/07/568963907.db2.gz	CCPFXTOFIDHMBG-TYZOXTDXSA-N	1	0	409.530	2.834	40	30		HFEBRO
CCOC(=O)C1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1	ZINC000004086446	569321400	/nfs/dbraw/zinc/32/14/00/569321400.db2.gz	FYSKYOJRRBPEMJ-PLFDUVPRSA-N	1	0	405.535	2.789	40	30		HFEBRO
CCOC(=O)[C@@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C1	ZINC000004084912	557511544	/nfs/dbraw/zinc/51/15/44/557511544.db2.gz	NNDFFLFUGPXXIM-ZKYPWOLMSA-N	1	0	405.535	2.787	40	30		HFEBRO
CCOC(=O)[C@H]1CCC[N@H+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1	ZINC000012882876	560788325	/nfs/dbraw/zinc/78/83/25/560788325.db2.gz	NNDFFLFUGPXXIM-JXOVLVCBSA-N	1	0	405.535	2.787	40	30		HFEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000015319921	568876881	/nfs/dbraw/zinc/87/68/81/568876881.db2.gz	GZGMLSAYZDFQMJ-NQOWGVLHSA-N	1	0	415.493	2.598	40	30		HFEBRO
C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(OC)cc(OC)c1	ZINC000067870647	571110612	/nfs/dbraw/zinc/11/06/12/571110612.db2.gz	UPPWMFKQOZDTOT-JENIJYKNSA-N	1	0	418.607	2.818	40	30	biogenic,in-vitro	HFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@H](CC(C)C)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000004597954	560898480	/nfs/dbraw/zinc/89/84/80/560898480.db2.gz	CCPFXTOFIDHMBG-OKFYXZINSA-N	1	0	409.530	2.834	40	30		HFEBRO
CC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)CC1	ZINC000022469131	568486365	/nfs/dbraw/zinc/48/63/65/568486365.db2.gz	KXYGKFLOSGUIOX-UHFFFAOYSA-N	1	0	423.586	2.754	40	30		HFEBRO
C#CCn1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccccc21	ZINC000072394802	568920415	/nfs/dbraw/zinc/92/04/15/568920415.db2.gz	KFINCWVPZJLDGF-KEVCNVLYSA-N	1	0	416.525	2.698	40	30		HFEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccccn2)CC1	ZINC000004027396	560597250	/nfs/dbraw/zinc/59/72/50/560597250.db2.gz	RZVAWRGRSLEWCO-PYKARKRHSA-N	1	0	411.546	2.731	40	30		HFEBRO
C#CCOc1cccc(C[N@H+]2C[C@H]3CCC[C@@H](C2)C3(O)c2cnc(OC)nc2OC)c1	ZINC000019594737	569018136	/nfs/dbraw/zinc/01/81/36/569018136.db2.gz	PHMHSHGWDKJKEI-QRQCMCJISA-N	1	0	423.513	2.626	40	30		HFEBRO