smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(Cc2ccccc2)CC1	ZINC000020111355	560880614	/nfs/dbraw/zinc/88/06/14/560880614.db2.gz	GYITWWJGOHLJSX-WJXVZKHPSA-N	1	0	424.585	3.331	40	30		HGEBRO
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2ccncc2)C1	ZINC000019014234	569017609	/nfs/dbraw/zinc/01/76/09/569017609.db2.gz	INJXWUGUCYGMCH-SANMLTNESA-N	1	0	410.521	3.328	40	30		HGEBRO
C#CCOc1ccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1OC	ZINC000019550174	569018184	/nfs/dbraw/zinc/01/81/84/569018184.db2.gz	BIWBVTWLSWGHTK-GCJKJVERSA-N	1	0	400.425	3.095	40	30		HGEBRO
CC1CCN(c2cc(N3CC[NH+](C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1	ZINC000029039424	568815673	/nfs/dbraw/zinc/81/56/73/568815673.db2.gz	DXPSQKSTVIVZLV-UHFFFAOYSA-N	1	0	406.534	3.127	40	30		HGEBRO
C=CCOc1ccc(CN2C[C@@H](C[NH+](C)C)[C@H](c3ccnc(N4CCCC4)n3)C2)cc1	ZINC000019583332	569018244	/nfs/dbraw/zinc/01/82/44/569018244.db2.gz	IKVGISAOZXZUEO-FYYLOGMGSA-N	1	0	421.589	3.419	40	30		HGEBRO
CC[NH+](CC)CC(C)(C)CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294699	571307407	/nfs/dbraw/zinc/30/74/07/571307407.db2.gz	UFDFCWKDDNWEOM-NRFANRHFSA-N	1	0	407.566	3.992	40	30		HGEBRO
CC(N=NC(N)N)=C(C[NH+](CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	ZINC000005824149	557676440	/nfs/dbraw/zinc/67/64/40/557676440.db2.gz	HIEQIOSESZOSHU-FIKCODCVSA-N	1	0	402.587	3.331	40	30		HGEBRO
C#CCOc1ccc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cc1OC	ZINC000012344330	568994689	/nfs/dbraw/zinc/99/46/89/568994689.db2.gz	MIRFHKPKLLWRSS-UHFFFAOYSA-N	1	0	410.489	3.474	40	30		HGEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC	ZINC000019532189	569018220	/nfs/dbraw/zinc/01/82/20/569018220.db2.gz	OIROYZCNVXIBDS-LJQANCHMSA-N	1	0	419.529	3.410	40	30		HGEBRO
Cc1cc(C)cc(C[N@@H+]2CCOC[C@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139147	569386115	/nfs/dbraw/zinc/38/61/15/569386115.db2.gz	SQLOUECKOJOVJP-UPVQGACJSA-N	1	0	406.530	3.432	40	30		HGEBRO
CC(C)[NH+]1CCC(NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	ZINC000019447852	569017886	/nfs/dbraw/zinc/01/78/86/569017886.db2.gz	RBAUWPIVJGYLQZ-UHFFFAOYSA-N	1	0	413.525	3.270	40	30		HGEBRO
C#CCNC(=O)[C@@H]1Cc2cn(Cc3ccncc3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171651	518283763	/nfs/dbraw/zinc/28/37/63/518283763.db2.gz	UCAMSIWTHVHZGD-VXKWHMMOSA-N	1	0	400.526	3.436	40	30	biogenic,in-vitro	HGEBRO
C[N+](C)(CC#N)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1	ZINC000050939969	525357401	/nfs/dbraw/zinc/35/74/01/525357401.db2.gz	QQOPZLXXMIPEGK-KIHHCIJBSA-N	1	0	414.529	3.325	40	30		HGEBRO
CC(N=NC(N)N)=C(C[NH+](CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	ZINC000017214987	558825864	/nfs/dbraw/zinc/82/58/64/558825864.db2.gz	HIEQIOSESZOSHU-KQBNZFRXSA-N	1	0	402.587	3.121	40	30		HGEBRO
COc1cccc(C[N@@H+]2CCC[C@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1	ZINC000072352770	558949425	/nfs/dbraw/zinc/94/94/25/558949425.db2.gz	ZUYFWTUJWDIYOK-KRWDZBQOSA-N	1	0	409.486	3.430	40	30		HGEBRO
Cc1ccc([C@H]2c3c(N)c(C#N)c(N)[nH+]c3N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000085409536	559056752	/nfs/dbraw/zinc/05/67/52/559056752.db2.gz	UPFAMXFKPHVZNY-GOSISDBHSA-N	1	0	416.529	3.498	40	30		HGEBRO
CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+](C)C	ZINC000030880354	291233650	/nfs/dbraw/zinc/23/36/50/291233650.db2.gz	CJVZUINNBHLMTE-VABKMULXSA-N	1	0	424.589	3.211	40	30	biogenic,in-vitro	HGEBRO
C#CCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171926	518283618	/nfs/dbraw/zinc/28/36/18/518283618.db2.gz	RBGYVCZLDVAPIH-SFTDATJTSA-N	1	0	404.514	3.337	40	30	biogenic,in-vitro	HGEBRO
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCN(C)CC1)C2	ZINC000049171729	519346141	/nfs/dbraw/zinc/34/61/41/519346141.db2.gz	DWECYCKNQYQFHV-VXKWHMMOSA-N	1	0	406.574	3.040	40	30	biogenic,in-vitro	HGEBRO
CN(C)N1c2[nH+]c(N)c(C#N)c(N)c2[C@H](c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O	ZINC000085409526	559056701	/nfs/dbraw/zinc/05/67/01/559056701.db2.gz	CVNVPYLOXPJLND-QGZVFWFLSA-N	1	0	420.492	3.328	40	30		HGEBRO
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2ccccn2)C1	ZINC000019014224	569017686	/nfs/dbraw/zinc/01/76/86/569017686.db2.gz	JKAXWMJSKHWITB-AREMUKBSSA-N	1	0	410.521	3.328	40	30		HGEBRO
COc1cc([C@H]2NC(=[NH2+])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408730253	557790143	/nfs/dbraw/zinc/79/01/43/557790143.db2.gz	GIAOMNDIAPXLGP-HXUWFJFHSA-N	1	0	410.430	3.214	40	30		HGEBRO
C#CCOc1ccc(C[NH+]2CCC(c3cc(=O)[nH]c(N4CCCC4)n3)CC2)cc1OC	ZINC000019550151	569018093	/nfs/dbraw/zinc/01/80/93/569018093.db2.gz	GBKHNCNISAZTIH-UHFFFAOYSA-N	1	0	422.529	3.183	40	30		HGEBRO
C[NH+](C)CCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C(F)(F)F)n1	ZINC000329043678	568974295	/nfs/dbraw/zinc/97/42/95/568974295.db2.gz	STTMHTCWAOGEOJ-UHFFFAOYSA-N	1	0	411.325	3.214	40	30		HGEBRO
N#Cc1ccc(C[N@H+]2CCC[C@H](c3ccnc4c(C(=O)N5CCCC5)cnn43)C2)cc1	ZINC000306134469	569386129	/nfs/dbraw/zinc/38/61/29/569386129.db2.gz	NOTIEWUSKDLBAX-FQEVSTJZSA-N	1	0	414.513	3.217	40	30		HGEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2)cc1	ZINC000022607495	525966563	/nfs/dbraw/zinc/96/65/63/525966563.db2.gz	GAYDMEROGAEWGN-INIZCTEOSA-N	1	0	412.881	3.216	40	30		HGEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2)cc1	ZINC000022607497	525968595	/nfs/dbraw/zinc/96/85/95/525968595.db2.gz	GAYDMEROGAEWGN-MRXNPFEDSA-N	1	0	412.881	3.216	40	30		HGEBRO
CCOC(=O)C=C(NC(=S)Nc1ccccc1)[NH2+]Nc1ccccc1[N+](=O)[O-]	ZINC000016682261	558799530	/nfs/dbraw/zinc/79/95/30/558799530.db2.gz	NAOGOOGOFBRQSL-UHFFFAOYSA-N	1	0	401.448	3.260	40	30		HGEBRO
COCc1cc(C)[nH+]c(NNC=C2C(C)=NN(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000100922771	558805834	/nfs/dbraw/zinc/80/58/34/558805834.db2.gz	PCDPXRPBLIAVPP-JAIQZWGSSA-N	1	0	404.474	3.248	40	30		HGEBRO
COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1	ZINC000072352771	558949484	/nfs/dbraw/zinc/94/94/84/558949484.db2.gz	ZUYFWTUJWDIYOK-QGZVFWFLSA-N	1	0	409.486	3.430	40	30		HGEBRO
Cc1ccc([C@@H]2c3c(N)c(C#N)c(N)[nH+]c3N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000085409530	559056758	/nfs/dbraw/zinc/05/67/58/559056758.db2.gz	UPFAMXFKPHVZNY-SFHVURJKSA-N	1	0	416.529	3.498	40	30		HGEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC[NH+](C2CCCCC2)CC1	ZINC000020611908	568457830	/nfs/dbraw/zinc/45/78/30/568457830.db2.gz	SCGHGLMSEZUDQE-NONZBCKQSA-N	1	0	416.606	3.464	40	30		HGEBRO
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2ccncc2)C1	ZINC000019014232	569017594	/nfs/dbraw/zinc/01/75/94/569017594.db2.gz	INJXWUGUCYGMCH-AREMUKBSSA-N	1	0	410.521	3.328	40	30		HGEBRO
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2cccnc2)C1	ZINC000019014228	569017754	/nfs/dbraw/zinc/01/77/54/569017754.db2.gz	ZDZJQGXMBFMRIU-AREMUKBSSA-N	1	0	410.521	3.328	40	30		HGEBRO
CN(C)N1c2[nH+]c(N)c(C#N)c(N)c2[C@@H](c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O	ZINC000085409524	521942140	/nfs/dbraw/zinc/94/21/40/521942140.db2.gz	CVNVPYLOXPJLND-KRWDZBQOSA-N	1	0	420.492	3.328	40	30		HGEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccccc2)CC1	ZINC000059415318	568454344	/nfs/dbraw/zinc/45/43/44/568454344.db2.gz	HZXWBBKUNZOOBZ-NONZBCKQSA-N	1	0	410.558	3.336	40	30		HGEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccccc2)CC1	ZINC000059415313	568454390	/nfs/dbraw/zinc/45/43/90/568454390.db2.gz	HZXWBBKUNZOOBZ-RAEUIGNCSA-N	1	0	410.558	3.336	40	30		HGEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC	ZINC000019532191	569018214	/nfs/dbraw/zinc/01/82/14/569018214.db2.gz	OIROYZCNVXIBDS-IBGZPJMESA-N	1	0	419.529	3.410	40	30		HGEBRO
C#CCOc1cccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)c1	ZINC000072397130	568920116	/nfs/dbraw/zinc/92/01/16/568920116.db2.gz	BOGSHXDRVUKYEV-HXUWFJFHSA-N	1	0	400.482	3.224	40	30		HGEBRO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=C2\SC(=Nc3ccccc3)NC2=O)CC1	ZINC000409007423	560664741	/nfs/dbraw/zinc/66/47/41/560664741.db2.gz	OPVXHNLGPJRODE-RGEXLXHISA-N	1	0	423.498	3.238	40	30		HGEBRO
C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O	ZINC000012185951	568993789	/nfs/dbraw/zinc/99/37/89/568993789.db2.gz	FRNIANLGIASSDV-SFHVURJKSA-N	1	0	407.518	3.442	40	30		HGEBRO
C#CCOc1ccccc1C[NH+]1CCC(c2cc(=O)[nH]c(-c3ccncc3)n2)CC1	ZINC000019014302	569017700	/nfs/dbraw/zinc/01/77/00/569017700.db2.gz	HRHDAUBRIBTMFT-UHFFFAOYSA-N	1	0	400.482	3.224	40	30		HGEBRO
C=CCOc1c(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@@H]2Cc2ccccc2)cccc1OC	ZINC000019568251	569018150	/nfs/dbraw/zinc/01/81/50/569018150.db2.gz	UWBSWBJJLRJJKE-RJGXRXQPSA-N	1	0	408.542	3.122	40	30		HGEBRO
C[NH+]1CCN(CCC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)CC1	ZINC000019590015	569018196	/nfs/dbraw/zinc/01/81/96/569018196.db2.gz	YUQRZGZEFNNLCD-UHFFFAOYSA-N	1	0	404.558	3.043	40	30		HGEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCC([NH+]2CCCCC2)CC1	ZINC000004088028	569321428	/nfs/dbraw/zinc/32/14/28/569321428.db2.gz	PPRQNSMKNMTHHR-RAEUIGNCSA-N	1	0	416.606	3.464	40	30		HGEBRO
CC[NH+](CC)CC(C)(C)CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585294700	571307434	/nfs/dbraw/zinc/30/74/34/571307434.db2.gz	UFDFCWKDDNWEOM-OAQYLSRUSA-N	1	0	407.566	3.992	40	30		HGEBRO
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@@H+](Cc3ccc(CO)o3)C2)c1	ZINC000020503500	575369877	/nfs/dbraw/zinc/36/98/77/575369877.db2.gz	LAKZAZILQXYYEF-PKOBYXMFSA-N	1	0	401.466	3.092	40	30	biogenic,in-vitro	HGEBRO
COCCN1CC[C@@]2(c3ccccc3)CC[N@H+](Cc3ccc(C#N)cc3)[C@@H]2CC1=O	ZINC000306129367	569386139	/nfs/dbraw/zinc/38/61/39/569386139.db2.gz	IBLWBHIVRGRPGP-NOZRDPDXSA-N	1	0	403.526	3.339	40	30		HGEBRO
N#Cc1ccc(C[N@H+]2CCC[C@@H](c3ccnc4c(C(=O)N5CCCC5)cnn43)C2)cc1	ZINC000306134470	569386305	/nfs/dbraw/zinc/38/63/05/569386305.db2.gz	NOTIEWUSKDLBAX-HXUWFJFHSA-N	1	0	414.513	3.217	40	30		HGEBRO
O=C(C[n+]1ccccc1)OCC1(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	ZINC000003172049	568476599	/nfs/dbraw/zinc/47/65/99/568476599.db2.gz	CGMOCQISCBBKAW-UHFFFAOYSA-N	1	0	420.872	3.479	40	30		HGEBRO
Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCC[NH+](C)C)CC3)nc2c1	ZINC000012475073	569401639	/nfs/dbraw/zinc/40/16/39/569401639.db2.gz	DZGJTWCDKZSYKY-UHFFFAOYSA-N	1	0	424.618	3.062	40	30		HGEBRO
Cc1cc(C)cc(C[N@@H+]2CCOC[C@@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139146	569386168	/nfs/dbraw/zinc/38/61/68/569386168.db2.gz	SQLOUECKOJOVJP-LADGPHEKSA-N	1	0	406.530	3.432	40	30		HGEBRO
OCC[NH+]1CCN(c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1	ZINC000019287598	560872427	/nfs/dbraw/zinc/87/24/27/560872427.db2.gz	NHWIXMPRZLPWEA-KGENOOAVSA-N	1	0	404.308	3.020	40	30		HGEBRO
COCCN1CC[C@]2(c3ccccc3)CC[N@H+](Cc3ccc(C#N)cc3)[C@H]2CC1=O	ZINC000306129368	569386089	/nfs/dbraw/zinc/38/60/89/569386089.db2.gz	IBLWBHIVRGRPGP-UKILVPOCSA-N	1	0	403.526	3.339	40	30		HGEBRO
COCCN1CC[C@]2(c3ccccc3)CC[N@H+](Cc3ccc(C#N)cc3)[C@@H]2CC1=O	ZINC000306129366	569386175	/nfs/dbraw/zinc/38/61/75/569386175.db2.gz	IBLWBHIVRGRPGP-ILBGXUMGSA-N	1	0	403.526	3.339	40	30		HGEBRO
C=CC[N@H+]1CCC[C@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2	ZINC000072394469	568920083	/nfs/dbraw/zinc/92/00/83/568920083.db2.gz	WJJHAHVIANXOPK-VWLOTQADSA-N	1	0	421.541	3.437	40	30		HGEBRO
COc1ccc(OC)c(NCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)c1	ZINC000095471940	524870457	/nfs/dbraw/zinc/87/04/57/524870457.db2.gz	IXPZLRZMVRCIKQ-UHFFFAOYSA-N	1	0	421.521	3.409	40	30		HGEBRO
C=CC[N@H+]1CCC[C@@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2	ZINC000072394470	568920074	/nfs/dbraw/zinc/92/00/74/568920074.db2.gz	WJJHAHVIANXOPK-RUZDIDTESA-N	1	0	421.541	3.437	40	30		HGEBRO
C#CCOc1ccc(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)cc1OC	ZINC000012344325	568994709	/nfs/dbraw/zinc/99/47/09/568994709.db2.gz	WKZXACXBYPFCFG-UHFFFAOYSA-N	1	0	410.489	3.474	40	30		HGEBRO
CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000022078865	524054991	/nfs/dbraw/zinc/05/49/91/524054991.db2.gz	WGZNPZVSKSHRSN-OAQYLSRUSA-N	1	0	407.514	3.283	40	30		HGEBRO
COc1cc([C@@H]2NC(=[NH2+])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408730252	557790217	/nfs/dbraw/zinc/79/02/17/557790217.db2.gz	GIAOMNDIAPXLGP-FQEVSTJZSA-N	1	0	410.430	3.214	40	30		HGEBRO
C#CCOc1cccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)c1	ZINC000072397129	568920388	/nfs/dbraw/zinc/92/03/88/568920388.db2.gz	BOGSHXDRVUKYEV-FQEVSTJZSA-N	1	0	400.482	3.224	40	30		HGEBRO
N#Cc1ccc2c(c1)N(O)C(=c1ccc(=C3C(=O)c4ccc(C#N)cc4[N+]3=O)cc1)C2=O	ZINC000003844968	568927317	/nfs/dbraw/zinc/92/73/17/568927317.db2.gz	MFWDULMUPKXHKA-UHFFFAOYSA-N	1	0	418.368	3.085	40	30		HGEBRO
C#CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171598	518283696	/nfs/dbraw/zinc/28/36/96/518283696.db2.gz	WLHHKKJPJBKZPW-VXKWHMMOSA-N	1	0	400.526	3.436	40	30	biogenic,in-vitro	HGEBRO
C/C(=N\OCc1nc2c3c(C)c(C)n(CC[NH+](C)C)c3ncn2n1)c1ccccc1	ZINC000035804772	518471936	/nfs/dbraw/zinc/47/19/36/518471936.db2.gz	VHPPSPVYJJHOOW-WGOQTCKBSA-N	1	0	405.506	3.198	40	30		HGEBRO
C=CCOC(=O)[C@H](CCCC(N)[NH3+])NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000299803684	558842792	/nfs/dbraw/zinc/84/27/92/558842792.db2.gz	RBCBFHLEUVQURF-NRFANRHFSA-N	1	0	423.513	3.037	40	30		HGEBRO
C#CCOc1ccccc1C[NH+]1CCC(c2nc(C)c(C)c(N3CCOCC3)n2)CC1	ZINC000019555316	569018087	/nfs/dbraw/zinc/01/80/87/569018087.db2.gz	WYQIEJWVCOHKOA-UHFFFAOYSA-N	1	0	420.557	3.322	40	30		HGEBRO
C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O	ZINC000012185947	568993643	/nfs/dbraw/zinc/99/36/43/568993643.db2.gz	FRNIANLGIASSDV-GOSISDBHSA-N	1	0	407.518	3.442	40	30		HGEBRO
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCC(O)CC1)C2	ZINC000049171987	519346094	/nfs/dbraw/zinc/34/60/94/519346094.db2.gz	TVZFOGAPBUKDII-VXKWHMMOSA-N	1	0	407.558	3.249	40	30	biogenic,in-vitro	HGEBRO
CCC[N@@H+]1CC=C2C(C#N)(C#N)C(N)=C(C)[C@H](c3ccc(C(=O)OC)cc3)[C@@]2(C)C1	ZINC000005793341	568453980	/nfs/dbraw/zinc/45/39/80/568453980.db2.gz	RSYRKAJCZMSMRF-OFNKIYASSA-N	1	0	404.514	3.495	40	30		HGEBRO
C=CCOc1c(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@H]2Cc2ccccc2)cccc1OC	ZINC000019568253	569018111	/nfs/dbraw/zinc/01/81/11/569018111.db2.gz	UWBSWBJJLRJJKE-XPWALMASSA-N	1	0	408.542	3.122	40	30		HGEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCC([NH+]2CCCCC2)CC1	ZINC000004088045	569321445	/nfs/dbraw/zinc/32/14/45/569321445.db2.gz	PPRQNSMKNMTHHR-NONZBCKQSA-N	1	0	416.606	3.464	40	30		HGEBRO
Cc1cc(C)cc(C[N@@H+]2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139145	569386100	/nfs/dbraw/zinc/38/61/00/569386100.db2.gz	SQLOUECKOJOVJP-ISKFKSNPSA-N	1	0	406.530	3.432	40	30		HGEBRO
COCCN1CC[C@@]2(c3ccccc3)CC[N@H+](Cc3ccc(C#N)cc3)[C@H]2CC1=O	ZINC000306129369	569386109	/nfs/dbraw/zinc/38/61/09/569386109.db2.gz	IBLWBHIVRGRPGP-ZCYQVOJMSA-N	1	0	403.526	3.339	40	30		HGEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC[NH+](C2CCCCC2)CC1	ZINC000020611905	568457786	/nfs/dbraw/zinc/45/77/86/568457786.db2.gz	SCGHGLMSEZUDQE-RAEUIGNCSA-N	1	0	416.606	3.464	40	30		HGEBRO
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2ccccn2)C1	ZINC000019014226	569017736	/nfs/dbraw/zinc/01/77/36/569017736.db2.gz	JKAXWMJSKHWITB-SANMLTNESA-N	1	0	410.521	3.328	40	30		HGEBRO
C#CCOc1ccc(C[NH+]2CCC(c3cc(N)n4nc(C)cc4n3)CC2)cc1OCC	ZINC000072337315	518323880	/nfs/dbraw/zinc/32/38/80/518323880.db2.gz	IPUOOLLPGYSSCL-UHFFFAOYSA-N	1	0	419.529	3.410	40	30		HGEBRO
COc1ccc(C(=O)C[n+]2ccc3c(c2)nc(-c2ccc(OC)cc2OC)n3C)cc1	ZINC000001882505	523594337	/nfs/dbraw/zinc/59/43/37/523594337.db2.gz	QROADHTZRPBNDQ-UHFFFAOYSA-N	1	0	418.473	3.437	40	30		HGEBRO
[NH2+]=C(NCCc1ccc(I)cc1)SCCCc1c[nH]cn1	ZINC000014979644	558690662	/nfs/dbraw/zinc/69/06/62/558690662.db2.gz	UBHYDQAARZKHEZ-UHFFFAOYSA-N	1	0	414.316	3.238	40	30	in-vivo	HGEBRO
CN(C)c1ncc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)cn1	ZINC000585293297	568747177	/nfs/dbraw/zinc/74/71/77/568747177.db2.gz	DZBUJNZFJXYAQZ-UHFFFAOYSA-N	1	0	414.517	3.327	40	30		HGEBRO
C[N+](C)(CC#N)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000039211766	525357547	/nfs/dbraw/zinc/35/75/47/525357547.db2.gz	QQOPZLXXMIPEGK-YCAMKHIRSA-N	1	0	414.529	3.325	40	30		HGEBRO
O=C(C[n+]1ccccc1Br)c1ccc(I)cc1	ZINC000001595139	557275295	/nfs/dbraw/zinc/27/52/95/557275295.db2.gz	LNJVLZVCDNLKDP-UHFFFAOYSA-N	1	0	403.037	3.224	40	30		HGEBRO
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC[C@H](O)CN1CC[NH+](CCc3ccccc3)CC1)C2	ZINC000022785930	520639869	/nfs/dbraw/zinc/63/98/69/520639869.db2.gz	OYORAXCOEWWKBH-SVOOZFBESA-N	1	0	413.606	3.426	40	30		HGEBRO
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2cc3ccccc3o2)cc1	ZINC000015676338	291242674	/nfs/dbraw/zinc/24/26/74/291242674.db2.gz	RKXLYZDWRYEBTK-QFIPXVFZSA-N	1	0	411.465	3.271	40	30	biogenic,in-vitro	HGEBRO
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](Cc3ccc(CO)o3)C2)c1	ZINC000020503310	575369797	/nfs/dbraw/zinc/36/97/97/575369797.db2.gz	BQSXSJOMIHEFEA-PKOBYXMFSA-N	1	0	401.466	3.092	40	30	biogenic,in-vitro	HGEBRO
CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000022078862	524054858	/nfs/dbraw/zinc/05/48/58/524054858.db2.gz	WGZNPZVSKSHRSN-NRFANRHFSA-N	1	0	407.514	3.283	40	30		HGEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(Cc2ccccc2)CC1	ZINC000020111359	560880604	/nfs/dbraw/zinc/88/06/04/560880604.db2.gz	GYITWWJGOHLJSX-SDLUQVTBSA-N	1	0	424.585	3.331	40	30		HGEBRO
C#CCn1cc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)[nH]c(=O)c3C2)c2ccccc21	ZINC000072389569	568920078	/nfs/dbraw/zinc/92/00/78/568920078.db2.gz	RSMVMGVPVOMMMQ-UHFFFAOYSA-N	1	0	415.541	3.152	40	30		HGEBRO
N#Cc1ccc2[nH]cc(C[N@@H+]3CC[C@]4(C3)COCc3cnc(NC5CC5)nc34)c2c1	ZINC000306138273	569386276	/nfs/dbraw/zinc/38/62/76/569386276.db2.gz	RTYCSUHWILYUQL-QHCPKHFHSA-N	1	0	400.486	3.078	40	30		HGEBRO
C=CCNC(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171747	518920909	/nfs/dbraw/zinc/92/09/09/518920909.db2.gz	SZAWQSAXSLIPIG-PMACEKPBSA-N	1	0	405.546	3.327	40	30	biogenic,in-vitro	HGEBRO
CCCCCCCCNC(=O)C(=O)Nc1ccc(CCC[NH+]2CCOCC2)cc1	ZINC000103768680	560734662	/nfs/dbraw/zinc/73/46/62/560734662.db2.gz	KPHVQNXFTPBORX-UHFFFAOYSA-N	1	0	403.567	3.367	40	30		HGEBRO
Cc1cc(C)cc(C[N@@H+]2CCOC[C@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1	ZINC000306139148	569386247	/nfs/dbraw/zinc/38/62/47/569386247.db2.gz	SQLOUECKOJOVJP-VWNXMTODSA-N	1	0	406.530	3.432	40	30		HGEBRO
COCc1cc(C)[nH+]c(NNC=C2C(C)=NN(c3cccc(Cl)c3)C2=O)c1C#N	ZINC000100922796	558805795	/nfs/dbraw/zinc/80/57/95/558805795.db2.gz	VQKLOXQZEUPDEC-ZDLGFXPLSA-N	1	0	410.865	3.285	40	30		HGEBRO
C[N+](C)(CC#N)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000004601882	560898530	/nfs/dbraw/zinc/89/85/30/560898530.db2.gz	QQOPZLXXMIPEGK-LWSSLDFYSA-N	1	0	414.529	3.325	40	30		HGEBRO
C#CCOc1cccc(C[NH+]2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)c1	ZINC000072395704	568920400	/nfs/dbraw/zinc/92/04/00/568920400.db2.gz	IAHQSVCMTUHJCO-RBUKOAKNSA-N	1	0	419.451	3.490	40	30		HGEBRO
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2cccnc2)C1	ZINC000019014230	569017802	/nfs/dbraw/zinc/01/78/02/569017802.db2.gz	ZDZJQGXMBFMRIU-SANMLTNESA-N	1	0	410.521	3.328	40	30		HGEBRO
O=C(NCCC[NH+]1CCCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	ZINC000019337239	569017929	/nfs/dbraw/zinc/01/79/29/569017929.db2.gz	KIIGUFMTLUTLDL-UHFFFAOYSA-N	1	0	413.525	3.273	40	30		HGEBRO