smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C[C@H](C[NH2+]Cc2ccc(Br)cc2[O-])CC1=O	ZINC000723594572	699321542	/nfs/dbraw/zinc/32/15/42/699321542.db2.gz	MUIOWCKFIARTLS-VIFPVBQESA-N	0	1	313.195	1.723	10	10		DDCEMN
COc1cc2c(c(OC)c1O)C(=O)c1cccc(O)c1C2=O	ZINC000014725213	406875968	/nfs/dbraw/zinc/87/59/68/406875968.db2.gz	NZNMYTVRNRXVOA-UHFFFAOYSA-N	0	1	300.266	1.890	10	10		DDCEMN
CCc1nnc([C@H]2CN(Cc3cccc(C)c3O)CCO2)[nH]1	ZINC000183415720	408404363	/nfs/dbraw/zinc/40/43/63/408404363.db2.gz	PPZFSZILMJQMFP-CYBMUJFWSA-N	0	1	302.378	1.955	10	10		DDCEMN
CC[C@@H]1C[N@H+](Cc2cccc(OC)c2O)CCN1C[C@@H](C)O	ZINC000120739210	408142057	/nfs/dbraw/zinc/14/20/57/408142057.db2.gz	ZSNUJFJZCRJRMH-UKRRQHHQSA-N	0	1	308.422	1.678	10	10		DDCEMN
CCOc1ccc(O)c(CN2CCO[C@@H](c3n[nH]c(C)n3)C2)c1	ZINC000180116997	407856039	/nfs/dbraw/zinc/85/60/39/407856039.db2.gz	KLKVLMYXGYPRAZ-OAHLLOKOSA-N	0	1	318.377	1.791	10	10		DDCEMN
CN1CCO[C@@H](C[NH2+]Cc2c([O-])cccc2Br)C1	ZINC000706807802	699244965	/nfs/dbraw/zinc/24/49/65/699244965.db2.gz	GLHNGAQEEVHTIR-JTQLQIEISA-N	0	1	315.211	1.575	10	10		DDCEMN
Cc1cc(O)c(CN2C[C@@H](C)O[C@@H](C(N)=O)C2)cc1C(C)C	ZINC000120297103	696693491	/nfs/dbraw/zinc/69/34/91/696693491.db2.gz	FMVYMHKFVZGESQ-MLGOLLRUSA-N	0	1	306.406	1.899	10	10		DDCEMN
CN1C[C@H](C[NH2+]Cc2cc(Br)ccc2[O-])CC1=O	ZINC000723600564	699321699	/nfs/dbraw/zinc/32/16/99/699321699.db2.gz	UDMSWMOOFZDEPK-VIFPVBQESA-N	0	1	313.195	1.723	10	10		DDCEMN
CCc1nnc([C@H]2CN(Cc3cc(OC)ccc3O)CCO2)[nH]1	ZINC000183415995	408405482	/nfs/dbraw/zinc/40/54/82/408405482.db2.gz	CZZAXMZAZYSHFA-CQSZACIVSA-N	0	1	318.377	1.655	10	10		DDCEMN
[O-]c1cc(Br)ccc1C[NH2+][C@H]1CCOC[C@@H]1O	ZINC000706774938	699244601	/nfs/dbraw/zinc/24/46/01/699244601.db2.gz	GQXDZVOADVYPLS-JQWIXIFHSA-N	0	1	302.168	1.394	10	10		DDCEMN
Cc1nc([C@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)n[nH]1	ZINC000180103924	407854677	/nfs/dbraw/zinc/85/46/77/407854677.db2.gz	UCMJBHJAUSXMRB-OAHLLOKOSA-N	0	1	301.394	1.753	10	10		DDCEMN
CCOc1ccc(O)c(CN2CCO[C@H](c3n[nH]c(C)n3)C2)c1	ZINC000180116972	407857194	/nfs/dbraw/zinc/85/71/94/407857194.db2.gz	KLKVLMYXGYPRAZ-HNNXBMFYSA-N	0	1	318.377	1.791	10	10		DDCEMN
CC[C@@H]1CN(C(=O)c2cccc(O)c2O)CCN1C[C@@H](C)O	ZINC000193152465	408703408	/nfs/dbraw/zinc/70/34/08/408703408.db2.gz	KKGGDLIBISGYMY-VXGBXAGGSA-N	0	1	308.378	1.015	10	10		DDCEMN
Cc1nc([C@@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)n[nH]1	ZINC000180103904	407856704	/nfs/dbraw/zinc/85/67/04/407856704.db2.gz	UCMJBHJAUSXMRB-HNNXBMFYSA-N	0	1	301.394	1.753	10	10		DDCEMN
Cc1noc([C@H](C)N2CCN(Cc3ccccc3O)CC2)n1	ZINC000179572102	407806029	/nfs/dbraw/zinc/80/60/29/407806029.db2.gz	AURAPJKUDGHOJL-LBPRGKRZSA-N	0	1	302.378	1.962	10	10		DDCEMN
CCOCCN1CCN(Cc2cc3c(cc2O)OCO3)C[C@@H]1C	ZINC000117320623	696670440	/nfs/dbraw/zinc/67/04/40/696670440.db2.gz	GRAZFFDVZSLNAV-ZDUSSCGKSA-N	0	1	322.405	1.664	10	10		DDCEMN
CC[N@@H+](CC(=O)[O-])C1CC(NCc2ccc3c(c2)CCO3)C1	ZINC000263528151	222308208	/nfs/dbraw/zinc/30/82/08/222308208.db2.gz	VAWLYHHOZQWATH-UHFFFAOYSA-N	0	1	304.390	1.649	10	10		DDCEMN
[O-]c1ccc(Br)cc1C[NH2+][C@H]1CCOC[C@H]1O	ZINC000706777426	699244422	/nfs/dbraw/zinc/24/44/22/699244422.db2.gz	BMYISNIZZZQIGR-CMPLNLGQSA-N	0	1	302.168	1.394	10	10		DDCEMN
CNC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1	ZINC000020120133	182188886	/nfs/dbraw/zinc/18/88/86/182188886.db2.gz	ZFMNGYJRJZEZIF-UHFFFAOYSA-N	0	1	304.302	1.178	10	10		DDCEMN
CCOCCN1CCN(Cc2cc3c(cc2O)OCO3)C[C@H]1C	ZINC000247001629	698359292	/nfs/dbraw/zinc/35/92/92/698359292.db2.gz	GRAZFFDVZSLNAV-CYBMUJFWSA-N	0	1	322.405	1.664	10	10		DDCEMN
C[C@H]1NC(=O)CC[C@H]1[NH2+]Cc1c([O-])cccc1Br	ZINC000706863872	699245219	/nfs/dbraw/zinc/24/52/19/699245219.db2.gz	VHOIUUOMXYURGT-LDYMZIIASA-N	0	1	313.195	1.911	10	10		DDCEMN
[O-]c1cccc(Br)c1C[NH2+][C@@H]1CCOC[C@@H]1O	ZINC000706808763	699245039	/nfs/dbraw/zinc/24/50/39/699245039.db2.gz	ZIZNVDKMYIUBLT-PWSUYJOCSA-N	0	1	302.168	1.394	10	10		DDCEMN
O=C1CC[N@H+](Cc2cccc(F)c2[O-])CCC[C@@H](CO)CCN1	ZINC000257185995	407485126	/nfs/dbraw/zinc/48/51/26/407485126.db2.gz	YCYUAGQZKWYICT-CYBMUJFWSA-N	0	1	324.396	1.632	10	10		DDCEMN
CC[C@H](O)CN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)CC1	ZINC000180759828	522811535	/nfs/dbraw/zinc/81/15/35/522811535.db2.gz	CUYQVYCPCHNZEF-YVZNUBBCSA-N	0	1	320.389	1.026	10	10		DDCEMN
CCOc1ccnc(N2CCN(Cc3ccccc3O)CC2)n1	ZINC000179572182	407805485	/nfs/dbraw/zinc/80/54/85/407805485.db2.gz	CEXNLMVAEMGLEU-UHFFFAOYSA-N	0	1	314.389	1.903	10	10		DDCEMN
COc1cccc(CN2CCO[C@@H](c3n[nH]c(C)n3)C2)c1O	ZINC000180114686	407856607	/nfs/dbraw/zinc/85/66/07/407856607.db2.gz	DMZQKSAOGKZAEZ-CYBMUJFWSA-N	0	1	304.350	1.401	10	10		DDCEMN
COc1ccc(N2CCN(C[C@@H](O)c3cccnc3)CC2)cc1	ZINC000032229815	406945890	/nfs/dbraw/zinc/94/58/90/406945890.db2.gz	XWCAAAMQXXZGCU-GOSISDBHSA-N	0	1	313.401	1.946	10	10		DDCEMN
CCOc1cccc(CN2CCO[C@H](c3n[nH]c(C)n3)C2)c1O	ZINC000180109908	407854988	/nfs/dbraw/zinc/85/49/88/407854988.db2.gz	DRRNKILVJDPSHD-AWEZNQCLSA-N	0	1	318.377	1.791	10	10		DDCEMN
C[C@@H]1NC(=O)CC[C@@H]1[NH2+]Cc1c([O-])cccc1Br	ZINC000706863871	699245503	/nfs/dbraw/zinc/24/55/03/699245503.db2.gz	VHOIUUOMXYURGT-KWQFWETISA-N	0	1	313.195	1.911	10	10		DDCEMN
O=C1CC[N@H+](Cc2cccc(F)c2[O-])CCC[C@H](CO)CCN1	ZINC000257185996	407484470	/nfs/dbraw/zinc/48/44/70/407484470.db2.gz	YCYUAGQZKWYICT-ZDUSSCGKSA-N	0	1	324.396	1.632	10	10		DDCEMN
CC[C@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1C[C@H](C)O	ZINC000246553045	523227713	/nfs/dbraw/zinc/22/77/13/523227713.db2.gz	UABBIPDHRPORKI-BBRMVZONSA-N	0	1	305.422	1.115	10	10		DDCEMN
CN1CCO[C@H](C[NH2+]Cc2cc(Br)ccc2[O-])C1	ZINC000105471207	194106607	/nfs/dbraw/zinc/10/66/07/194106607.db2.gz	DAQADDIQPKBPTR-GFCCVEGCSA-N	0	1	315.211	1.575	10	10		DDCEMN
CCc1nnc([C@@H]2CN(Cc3cccc(C)c3O)CCO2)[nH]1	ZINC000183415695	408405415	/nfs/dbraw/zinc/40/54/15/408405415.db2.gz	PPZFSZILMJQMFP-ZDUSSCGKSA-N	0	1	302.378	1.955	10	10		DDCEMN
CCc1nnc([C@@H]2CN(Cc3cccc(OC)c3O)CCO2)[nH]1	ZINC000129107508	522141226	/nfs/dbraw/zinc/14/12/26/522141226.db2.gz	BJGASIAKYOGENJ-ZDUSSCGKSA-N	0	1	318.377	1.655	10	10		DDCEMN
CCOc1cccc(CN2CCO[C@@H](c3n[nH]c(C)n3)C2)c1O	ZINC000180109924	407854390	/nfs/dbraw/zinc/85/43/90/407854390.db2.gz	DRRNKILVJDPSHD-CQSZACIVSA-N	0	1	318.377	1.791	10	10		DDCEMN
[O-]c1cc(Br)ccc1C[NH2+][C@@H]1CCOC[C@@H]1O	ZINC000706774940	699244511	/nfs/dbraw/zinc/24/45/11/699244511.db2.gz	GQXDZVOADVYPLS-PWSUYJOCSA-N	0	1	302.168	1.394	10	10		DDCEMN
[O-]c1ccc(Br)cc1C[NH2+][C@H]1CCOC[C@@H]1O	ZINC000706777427	699244543	/nfs/dbraw/zinc/24/45/43/699244543.db2.gz	BMYISNIZZZQIGR-JQWIXIFHSA-N	0	1	302.168	1.394	10	10		DDCEMN
COc1ccc(O)c(CN2CCO[C@@H](c3n[nH]c(C)n3)C2)c1	ZINC000180612542	407903472	/nfs/dbraw/zinc/90/34/72/407903472.db2.gz	UHUDBRHAHKPEDZ-CQSZACIVSA-N	0	1	304.350	1.401	10	10		DDCEMN
CC[C@H]1C[N@H+](Cc2cccc(OC)c2O)CCN1C[C@@H](C)O	ZINC000120739357	408142831	/nfs/dbraw/zinc/14/28/31/408142831.db2.gz	ZSNUJFJZCRJRMH-HIFRSBDPSA-N	0	1	308.422	1.678	10	10		DDCEMN
CC[C@H]1CN(C(=O)c2ccc(C)c(O)c2O)CCN1C[C@@H](C)O	ZINC000182520727	523255627	/nfs/dbraw/zinc/25/56/27/523255627.db2.gz	GFSQBSOSLZZKAM-OLZOCXBDSA-N	0	1	322.405	1.323	10	10		DDCEMN
CN1CCO[C@@H](C[NH2+]Cc2cc(Br)ccc2[O-])C1	ZINC000105471209	194105976	/nfs/dbraw/zinc/10/59/76/194105976.db2.gz	DAQADDIQPKBPTR-LBPRGKRZSA-N	0	1	315.211	1.575	10	10		DDCEMN
CCc1nnc([C@@H]2CN(Cc3cc(OC)ccc3O)CCO2)[nH]1	ZINC000183415974	408404518	/nfs/dbraw/zinc/40/45/18/408404518.db2.gz	CZZAXMZAZYSHFA-AWEZNQCLSA-N	0	1	318.377	1.655	10	10		DDCEMN
CC[C@H](O)CN1CCN(Cc2cc(OC)c(OC)cc2O)CC1	ZINC000180163614	522815321	/nfs/dbraw/zinc/81/53/21/522815321.db2.gz	USOINVUKYJVGDT-AWEZNQCLSA-N	0	1	324.421	1.298	10	10		DDCEMN
CC[C@H](O)CN1CCN(Cc2cc3c(cc2O)OCO3)CC1	ZINC000123596023	407333671	/nfs/dbraw/zinc/33/36/71/407333671.db2.gz	JSADCNDGHXDBQP-ZDUSSCGKSA-N	0	1	308.378	1.009	10	10		DDCEMN
CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)NCc2ccccc2O)C1	ZINC000263455204	222308223	/nfs/dbraw/zinc/30/82/23/222308223.db2.gz	HFDWPJSSTYODGS-UHFFFAOYSA-N	0	1	321.377	1.129	10	10		DDCEMN
Cc1noc([C@@H](C)N2CCN(Cc3ccccc3O)CC2)n1	ZINC000179572091	407805946	/nfs/dbraw/zinc/80/59/46/407805946.db2.gz	AURAPJKUDGHOJL-GFCCVEGCSA-N	0	1	302.378	1.962	10	10		DDCEMN
CCc1nc([C@@H]2CN(Cc3cc(F)ccc3O)CCO2)n[nH]1	ZINC000183262029	408365141	/nfs/dbraw/zinc/36/51/41/408365141.db2.gz	AYVJERIYLDGUGT-ZDUSSCGKSA-N	0	1	306.341	1.785	10	10		DDCEMN
COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(C)C1=O	ZINC000033285944	406960891	/nfs/dbraw/zinc/96/08/91/406960891.db2.gz	XWEYARIRHZQTIY-LCYFTJDESA-N	0	1	310.309	1.940	10	10		DDCEMN
CC[C@H]1CN(Cc2cccc(OC)c2O)CC[N@@H+]1CCOC	ZINC000120954012	408149444	/nfs/dbraw/zinc/14/94/44/408149444.db2.gz	RPCOYDNXYPAPSW-HNNXBMFYSA-N	0	1	308.422	1.943	10	10		DDCEMN
COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CC(=O)C(=O)C3	ZINC000166281700	408815833	/nfs/dbraw/zinc/81/58/33/408815833.db2.gz	VBRAXSRJRNKGSF-IUUKEHGRSA-N	0	1	315.369	1.447	10	10		DDCEMN
COc1cc(OC)c2c(c1O)C(=O)c1ccc(O)cc1C2=O	ZINC000005998821	290896790	/nfs/dbraw/zinc/89/67/90/290896790.db2.gz	AZOVYGVUYZKMOP-UHFFFAOYSA-N	0	1	300.266	1.890	10	10	biogenic,in-vitro	DDCEMN
COCCN1CCN(Cc2cc3c(cc2O)OCO3)C[C@H]1C	ZINC000117321943	407831330	/nfs/dbraw/zinc/83/13/30/407831330.db2.gz	FNJFDDSXQYXVSN-GFCCVEGCSA-N	0	1	308.378	1.273	10	10		DDCEMN
CCc1nc([C@H]2CN(Cc3cc(F)ccc3O)CCO2)n[nH]1	ZINC000183262049	408366261	/nfs/dbraw/zinc/36/62/61/408366261.db2.gz	AYVJERIYLDGUGT-CYBMUJFWSA-N	0	1	306.341	1.785	10	10		DDCEMN
[O-]c1cccc(Br)c1C[NH2+][C@H]1CCOC[C@H]1O	ZINC000706808759	699244842	/nfs/dbraw/zinc/24/48/42/699244842.db2.gz	ZIZNVDKMYIUBLT-CMPLNLGQSA-N	0	1	302.168	1.394	10	10		DDCEMN
COc1cc(O)c(C[N@@H+]2CCN(C[C@@H](C)O)[C@@H](C)C2)cc1OC	ZINC000180084756	697444338	/nfs/dbraw/zinc/44/43/38/697444338.db2.gz	XUTMXPJKWTUYDY-QWHCGFSZSA-N	0	1	324.421	1.296	10	10		DDCEMN
CCc1nnc([C@H]2CN(Cc3cc(C)ccc3O)CCO2)[nH]1	ZINC000129140359	522140060	/nfs/dbraw/zinc/14/00/60/522140060.db2.gz	SNFKPQVAOHDWGU-CQSZACIVSA-N	0	1	302.378	1.955	10	10		DDCEMN
COCc1c(O)cc2c(c1O)C(=O)c1cccc(O)c1C2=O	ZINC000040846151	183140689	/nfs/dbraw/zinc/14/06/89/183140689.db2.gz	QPAINZVYGPYFIU-UHFFFAOYSA-N	0	1	300.266	1.725	10	10		DDCEMN
COCCN1CCN(Cc2cc3c(cc2O)OCO3)C[C@@H]1C	ZINC000117321946	407832015	/nfs/dbraw/zinc/83/20/15/407832015.db2.gz	FNJFDDSXQYXVSN-LBPRGKRZSA-N	0	1	308.378	1.273	10	10		DDCEMN
CC[C@@H]1CN(Cc2cccc(OC)c2O)CC[N@@H+]1CCOC	ZINC000120953819	408149915	/nfs/dbraw/zinc/14/99/15/408149915.db2.gz	RPCOYDNXYPAPSW-OAHLLOKOSA-N	0	1	308.422	1.943	10	10		DDCEMN
CCOC(=O)Cc1[nH][nH]c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1	ZINC000040177417	183044348	/nfs/dbraw/zinc/04/43/48/183044348.db2.gz	RJYNGDJFGBMQNF-FLIBITNWSA-N	0	1	318.289	1.330	10	10		DDCEMN
COc1cccc(CN2CCO[C@H](c3n[nH]c(C)n3)C2)c1O	ZINC000180114669	407854536	/nfs/dbraw/zinc/85/45/36/407854536.db2.gz	DMZQKSAOGKZAEZ-ZDUSSCGKSA-N	0	1	304.350	1.401	10	10		DDCEMN
CC(=O)c1cc(F)cc(CN2CCO[C@H](CN(C)C)C2)c1O	ZINC000175653766	408177605	/nfs/dbraw/zinc/17/76/05/408177605.db2.gz	MDDBKZLNBQOTOP-CQSZACIVSA-N	0	1	310.369	1.496	10	10		DDCEMN
CCCNC(=O)C[NH2+]Cc1cc(Br)ccc1[O-]	ZINC000227434913	222206202	/nfs/dbraw/zinc/20/62/02/222206202.db2.gz	PQGSBOKCNZNZHM-UHFFFAOYSA-N	0	1	301.184	1.771	10	10		DDCEMN
O=C(/C=C/c1ccc(O)c(O)c1)N1CCN2CCCC[C@H]2C1	ZINC000180716733	527614225	/nfs/dbraw/zinc/61/42/25/527614225.db2.gz	OUYHSESPHLLYFQ-DYLGSBMWSA-N	0	1	302.374	1.808	10	10		DDCEMN
[O-]c1cc(Br)ccc1C[NH2+][C@H]1CCOC[C@H]1O	ZINC000706774936	699244531	/nfs/dbraw/zinc/24/45/31/699244531.db2.gz	GQXDZVOADVYPLS-CMPLNLGQSA-N	0	1	302.168	1.394	10	10		DDCEMN
C[C@@H]1NC(=O)CC[C@H]1[NH2+]Cc1c([O-])cccc1Br	ZINC000706863869	699244925	/nfs/dbraw/zinc/24/49/25/699244925.db2.gz	VHOIUUOMXYURGT-GZMMTYOYSA-N	0	1	313.195	1.911	10	10		DDCEMN
COc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)c2ccccc12	ZINC000033285939	286266778	/nfs/dbraw/zinc/26/67/78/286266778.db2.gz	KQSJBIDKFUHTHR-LCYFTJDESA-N	0	1	310.309	1.940	10	10		DDCEMN
CC[C@H]1CN(C(=O)c2cccc(O)c2O)CCN1C[C@@H](C)O	ZINC000193152476	408702001	/nfs/dbraw/zinc/70/20/01/408702001.db2.gz	KKGGDLIBISGYMY-NEPJUHHUSA-N	0	1	308.378	1.015	10	10		DDCEMN
COc1ccc(O)c(CN2CCO[C@H](c3n[nH]c(C)n3)C2)c1	ZINC000180612527	407905432	/nfs/dbraw/zinc/90/54/32/407905432.db2.gz	UHUDBRHAHKPEDZ-AWEZNQCLSA-N	0	1	304.350	1.401	10	10		DDCEMN
CCc1nnc([C@H]2CN(Cc3cccc(OC)c3O)CCO2)[nH]1	ZINC000129107751	522139623	/nfs/dbraw/zinc/13/96/23/522139623.db2.gz	BJGASIAKYOGENJ-CYBMUJFWSA-N	0	1	318.377	1.655	10	10		DDCEMN
CCOc1cccc(CN2CC[N@H+](CCOC)[C@H](C)C2)c1O	ZINC000120808993	696701487	/nfs/dbraw/zinc/70/14/87/696701487.db2.gz	OYHCDLTZOJTNOD-CQSZACIVSA-N	0	1	308.422	1.943	10	10		DDCEMN
O=C1C=CC(O)=C2OC(c3cc(O)c(O)c(O)c3)C(=O)C(O)=C12	ZINC000014436799	406876662	/nfs/dbraw/zinc/87/66/62/406876662.db2.gz	JGTKWAPKKUUANC-UHFFFAOYSA-N	0	1	318.237	1.694	10	10	endogenous,in-man	DDCEMN
CC[C@@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1C[C@H](C)O	ZINC000246553063	523388988	/nfs/dbraw/zinc/38/89/88/523388988.db2.gz	UABBIPDHRPORKI-XJKSGUPXSA-N	0	1	305.422	1.115	10	10		DDCEMN
O=C1NC(=O)C(=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)C(=O)N1	ZINC000003664480	181044280	/nfs/dbraw/zinc/04/42/80/181044280.db2.gz	PDFSTUQCMDBHMI-UHFFFAOYSA-N	0	1	300.230	1.666	10	10		DDCEMN
CCCn1c(C)nc2c([O-])c(C[NH+]3CCOCC3)ccc2c1=O	ZINC000039124456	284127531	/nfs/dbraw/zinc/12/75/31/284127531.db2.gz	HYGBROVJHMJWQQ-UHFFFAOYSA-N	0	1	317.389	1.653	10	10		DDCEMN
Oc1ccccc1CN1CCN(c2ccc3nncn3n2)CC1	ZINC000179571489	407806521	/nfs/dbraw/zinc/80/65/21/407806521.db2.gz	CHALSYNQZQOZAE-UHFFFAOYSA-N	0	1	310.361	1.152	10	10		DDCEMN
CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C([O-])=C[N+]#N	ZINC000026671300	406905760	/nfs/dbraw/zinc/90/57/60/406905760.db2.gz	GTLNDAVKPAJMCJ-BXUZGUMPSA-N	0	1	309.391	1.558	10	10		DDCEMN
COc1cc(O)c(C[N@@H+]2CCN(C[C@@H](C)O)[C@H](C)C2)cc1OC	ZINC000180084737	697444264	/nfs/dbraw/zinc/44/42/64/697444264.db2.gz	XUTMXPJKWTUYDY-CHWSQXEVSA-N	0	1	324.421	1.296	10	10		DDCEMN
CN1C[C@H](C[NH2+]Cc2c([O-])cccc2Br)CC1=O	ZINC000723581437	699321338	/nfs/dbraw/zinc/32/13/38/699321338.db2.gz	KPNVMKFPGLNOHC-VIFPVBQESA-N	0	1	313.195	1.723	10	10		DDCEMN
CN1C[C@@H](C[NH2+]Cc2cc(Br)ccc2[O-])CC1=O	ZINC000723600562	699321665	/nfs/dbraw/zinc/32/16/65/699321665.db2.gz	UDMSWMOOFZDEPK-SECBINFHSA-N	0	1	313.195	1.723	10	10		DDCEMN
COc1ccc(N2CCN(C[C@H](O)c3cccnc3)CC2)cc1	ZINC000032229817	406945829	/nfs/dbraw/zinc/94/58/29/406945829.db2.gz	XWCAAAMQXXZGCU-SFHVURJKSA-N	0	1	313.401	1.946	10	10		DDCEMN
CCc1nnc([C@@H]2CN(Cc3cc(C)ccc3O)CCO2)[nH]1	ZINC000129140094	522141302	/nfs/dbraw/zinc/14/13/02/522141302.db2.gz	SNFKPQVAOHDWGU-AWEZNQCLSA-N	0	1	302.378	1.955	10	10		DDCEMN
CC[C@@H](O)CN1CCN(Cc2cc(OC)c(OC)cc2O)CC1	ZINC000180163635	522999463	/nfs/dbraw/zinc/99/94/63/522999463.db2.gz	USOINVUKYJVGDT-CQSZACIVSA-N	0	1	324.421	1.298	10	10		DDCEMN
CC(=O)c1cc(F)cc(CN2CCO[C@@H](CN(C)C)C2)c1O	ZINC000175653789	408177998	/nfs/dbraw/zinc/17/79/98/408177998.db2.gz	MDDBKZLNBQOTOP-AWEZNQCLSA-N	0	1	310.369	1.496	10	10		DDCEMN
CC(C)[C@@H]([NH2+]Cc1cc(Br)ccc1[O-])C(N)=O	ZINC000223957008	697763304	/nfs/dbraw/zinc/76/33/04/697763304.db2.gz	IXQZZMRTVOQBAG-LLVKDONJSA-N	0	1	301.184	1.754	10	10		DDCEMN
[O-]c1ccc(Br)cc1C[NH2+][C@@H]1CCOC[C@@H]1O	ZINC000706777428	699244527	/nfs/dbraw/zinc/24/45/27/699244527.db2.gz	BMYISNIZZZQIGR-PWSUYJOCSA-N	0	1	302.168	1.394	10	10		DDCEMN
Nc1ccc(CN2CCOCCOCCOCCOCC2)cc1	ZINC000090599359	185305793	/nfs/dbraw/zinc/30/57/93/185305793.db2.gz	JNWVSGZOLFRQAS-UHFFFAOYSA-N	0	1	324.421	1.151	10	10		DDCEMN
[O-]c1cccc(Br)c1C[NH2+][C@H]1CCOC[C@@H]1O	ZINC000706808761	699245016	/nfs/dbraw/zinc/24/50/16/699245016.db2.gz	ZIZNVDKMYIUBLT-JQWIXIFHSA-N	0	1	302.168	1.394	10	10		DDCEMN
C[C@H]1NC(=O)CC[C@@H]1[NH2+]Cc1c([O-])cccc1Br	ZINC000706863870	699245405	/nfs/dbraw/zinc/24/54/05/699245405.db2.gz	VHOIUUOMXYURGT-KCJUWKMLSA-N	0	1	313.195	1.911	10	10		DDCEMN
CN1C[C@@H](C[NH2+]Cc2ccc(Br)cc2[O-])CC1=O	ZINC000723594570	699321811	/nfs/dbraw/zinc/32/18/11/699321811.db2.gz	MUIOWCKFIARTLS-SECBINFHSA-N	0	1	313.195	1.723	10	10		DDCEMN
O=Cc1cc(Br)cc(CN2CCOCC2)c1O	ZINC000095830699	407215247	/nfs/dbraw/zinc/21/52/47/407215247.db2.gz	RVKOKXYJVFHJBV-UHFFFAOYSA-N	0	1	300.152	1.799	10	10		DDCEMN
CC[C@@H](O)CN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)CC1	ZINC000180759849	522996334	/nfs/dbraw/zinc/99/63/34/522996334.db2.gz	CUYQVYCPCHNZEF-YVARQFDVSA-N	0	1	320.389	1.026	10	10		DDCEMN
CC[C@@H]1CN(C(=O)c2ccc(C)c(O)c2O)CCN1C[C@@H](C)O	ZINC000182520707	523423526	/nfs/dbraw/zinc/42/35/26/523423526.db2.gz	GFSQBSOSLZZKAM-CHWSQXEVSA-N	0	1	322.405	1.323	10	10		DDCEMN
CCOCC[N@@H+]1CCN(Cc2cc(OC)ccc2O)C[C@@H]1C	ZINC000180086737	697444411	/nfs/dbraw/zinc/44/44/11/697444411.db2.gz	CNEGCDFRNVTGPQ-AWEZNQCLSA-N	0	1	308.422	1.943	10	10		DDCEMN
CC(C)[C@H]([NH2+]Cc1cc(Br)ccc1[O-])C(N)=O	ZINC000223957054	697763069	/nfs/dbraw/zinc/76/30/69/697763069.db2.gz	IXQZZMRTVOQBAG-NSHDSACASA-N	0	1	301.184	1.754	10	10		DDCEMN
O=C1NC(=O)C(=Cc2ccc(SCc3ccco3)o2)C(=O)N1	ZINC000041077947	183163658	/nfs/dbraw/zinc/16/36/58/183163658.db2.gz	OQOUKOJWKKFKDP-UHFFFAOYSA-N	0	1	318.310	1.914	10	10		DDCEMN
CCOc1ccc(O)c(C[N@H+]2CCN(C[C@@H](C)O)[C@H](C)C2)c1	ZINC000120654718	696699178	/nfs/dbraw/zinc/69/91/78/696699178.db2.gz	DGWSTLVIRALEFV-ZIAGYGMSSA-N	0	1	308.422	1.678	10	10		DDCEMN
CC[C@@H](O)CN1CCN(Cc2cc3c(cc2O)OCO3)CC1	ZINC000123596282	407333833	/nfs/dbraw/zinc/33/38/33/407333833.db2.gz	JSADCNDGHXDBQP-CYBMUJFWSA-N	0	1	308.378	1.009	10	10		DDCEMN
CN1C[C@@H](C[NH2+]Cc2c([O-])cccc2Br)CC1=O	ZINC000723581425	699321124	/nfs/dbraw/zinc/32/11/24/699321124.db2.gz	KPNVMKFPGLNOHC-SECBINFHSA-N	0	1	313.195	1.723	10	10		DDCEMN
O=C(/C=C/c1ccc(O)c(O)c1)N1CCN2CCCC[C@@H]2C1	ZINC000180716710	527614311	/nfs/dbraw/zinc/61/43/11/527614311.db2.gz	OUYHSESPHLLYFQ-HZRUHFOJSA-N	0	1	302.374	1.808	10	10		DDCEMN
CN1CCO[C@H](C[NH2+]Cc2c([O-])cccc2Br)C1	ZINC000706807804	699245025	/nfs/dbraw/zinc/24/50/25/699245025.db2.gz	GLHNGAQEEVHTIR-SNVBAGLBSA-N	0	1	315.211	1.575	10	10		DDCEMN
Cc1cc(O)c(CN2C[C@@H](C)O[C@H](C(N)=O)C2)cc1C(C)C	ZINC000120296904	696693579	/nfs/dbraw/zinc/69/35/79/696693579.db2.gz	FMVYMHKFVZGESQ-WBMJQRKESA-N	0	1	306.406	1.899	10	10		DDCEMN