smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)cc1C	ZINC000061997760	557829916	/nfs/dbraw/zinc/82/99/16/557829916.db2.gz	SIYYOCXGINPJHS-NSWATTKLSA-N	1	0	438.612	3.952	40	30		IHEBRO
C#CC[NH2+][C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccc(F)cc2)C1	ZINC000012603232	518292068	/nfs/dbraw/zinc/29/20/68/518292068.db2.gz	RSHMNEOTZREQLU-ABQRKTDGSA-N	1	0	431.511	3.874	40	30	biogenic,in-vitro	IHEBRO
C=CCc1c(COC)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O	ZINC000022448676	519122680	/nfs/dbraw/zinc/12/26/80/519122680.db2.gz	WHLOHAXOKGFKRB-UHFFFAOYSA-N	1	0	430.552	3.556	40	30		IHEBRO
COc1cc2c(cc1OC)C[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)CC2	ZINC000012885196	523033357	/nfs/dbraw/zinc/03/33/57/523033357.db2.gz	RVNNKVFSKICXBT-BDPZPKHOSA-N	1	0	441.568	3.589	40	30		IHEBRO
CN1C[C@H](C(=O)Nc2cccc(Cl)c2)OC2(CC[NH+](Cc3cccc(C#N)c3)CC2)C1	ZINC000306135741	569286668	/nfs/dbraw/zinc/28/66/68/569286668.db2.gz	OZMXJXPLCPYNBG-JOCHJYFZSA-N	1	0	438.959	3.516	40	30		IHEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]C1CCN(Cc2ccccc2)CC1	ZINC000008790389	556846697	/nfs/dbraw/zinc/84/66/97/556846697.db2.gz	JVWNUKZYBNZUFV-XXCXBFEJSA-N	1	0	438.612	3.768	40	30		IHEBRO
N#Cc1ccccc1N1CC[NH+](CCCCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000010150674	132335014	/nfs/dbraw/zinc/33/50/14/132335014.db2.gz	IQTMCWRNJPBHIB-UHFFFAOYSA-N	1	0	438.531	3.910	40	30		IHEBRO
C#CCOc1ccc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc1OCC	ZINC000057760510	518323113	/nfs/dbraw/zinc/32/31/13/518323113.db2.gz	XSPIZJSMLCGPPK-UHFFFAOYSA-N	1	0	444.535	3.622	40	30		IHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OCC	ZINC000057760523	518326379	/nfs/dbraw/zinc/32/63/79/518326379.db2.gz	SFHMEWJVAMIJOD-NRFANRHFSA-N	1	0	444.535	3.622	40	30		IHEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]C1CCN(Cc2ccccc2)CC1	ZINC000012883192	525347422	/nfs/dbraw/zinc/34/74/22/525347422.db2.gz	JVWNUKZYBNZUFV-NSWATTKLSA-N	1	0	438.612	3.768	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2)cc1	ZINC000022607485	525965612	/nfs/dbraw/zinc/96/56/12/525965612.db2.gz	PDROGIQWKGBPSK-OAHLLOKOSA-N	1	0	433.299	3.561	40	30		IHEBRO
[O-]/N=C(/c1ccccc1)c1cc[n+](CCC[n+]2ccc(/C(=N\O)c3ccccc3)cc2)cc1	ZINC000016450733	556609548	/nfs/dbraw/zinc/60/95/48/556609548.db2.gz	OGMRVWLJHBLPGS-UHFFFAOYSA-P	1	0	438.531	3.805	40	30		IHEBRO
CCCCCCCCOC[C@H](O)CNCC[NH2+]C[C@@H](O)COCCCCCCCC	ZINC000104060144	557319909	/nfs/dbraw/zinc/31/99/09/557319909.db2.gz	WAGUBPYJMQFXDY-DNQXCXABSA-N	1	0	432.690	3.642	40	30		IHEBRO
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccncc2)C1	ZINC000019015906	568853148	/nfs/dbraw/zinc/85/31/48/568853148.db2.gz	SZAFFVBEDUZPCS-SANMLTNESA-N	1	0	427.552	3.666	40	30		IHEBRO
CC(C)[NH+]1CCC(N(C)C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	ZINC000019447832	568854118	/nfs/dbraw/zinc/85/41/18/568854118.db2.gz	IOLYSKVBOAKPGV-UHFFFAOYSA-N	1	0	427.552	3.612	40	30		IHEBRO
Cc1nc2sccn2c1C[N@@H+]1CCC[C@H](c2csc(Nc3ccc(C#N)nc3)n2)C1	ZINC000585293866	569584810	/nfs/dbraw/zinc/58/48/10/569584810.db2.gz	BGALOOMRZXTOSC-HNNXBMFYSA-N	1	0	435.582	4.551	40	30		IHEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(O)(Cc2ccccc2)CC1	ZINC000012886288	525345933	/nfs/dbraw/zinc/34/59/33/525345933.db2.gz	OUNZEIYMOPNVQS-SDNZOHGVSA-N	1	0	439.596	3.583	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3cccc(Cl)c3Cl)C(=O)N2)cc1	ZINC000022607493	525968325	/nfs/dbraw/zinc/96/83/25/525968325.db2.gz	IGMMVKNBZSVKOJ-CQSZACIVSA-N	1	0	433.299	3.561	40	30		IHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OCC	ZINC000057760557	518323035	/nfs/dbraw/zinc/32/30/35/518323035.db2.gz	FMBQEBZNIJZUHG-HXUWFJFHSA-N	1	0	444.535	3.622	40	30		IHEBRO
CCOC(=O)C[n+]1cccc(-c2nn(-c3ccccc3)cc2C=NNc2ccccc2)c1	ZINC000012558412	520902878	/nfs/dbraw/zinc/90/28/78/520902878.db2.gz	NTERUVUPKPUNAH-WGOQTCKBSA-N	1	0	426.500	3.836	40	30		IHEBRO
Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)cc1C	ZINC000082051407	556655059	/nfs/dbraw/zinc/65/50/59/556655059.db2.gz	SIYYOCXGINPJHS-YYDHDOSDSA-N	1	0	438.612	3.952	40	30		IHEBRO
COc1cc2c(cc1OC)C[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)CC2	ZINC000008791009	568877851	/nfs/dbraw/zinc/87/78/51/568877851.db2.gz	RVNNKVFSKICXBT-HTXUQQRWSA-N	1	0	441.568	3.589	40	30		IHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1O	ZINC000072393156	568783430	/nfs/dbraw/zinc/78/34/30/568783430.db2.gz	NLYSCFYZHOQTDK-FQEVSTJZSA-N	1	0	432.524	3.654	40	30		IHEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(O)(Cc2ccccc2)CC1	ZINC000008791278	568877819	/nfs/dbraw/zinc/87/78/19/568877819.db2.gz	OUNZEIYMOPNVQS-WWFQQLSUSA-N	1	0	439.596	3.583	40	30		IHEBRO
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2cnn(C)c2)CC1	ZINC000257338969	568922151	/nfs/dbraw/zinc/92/21/51/568922151.db2.gz	YZQQFZLOYKGCCV-UHFFFAOYSA-N	1	0	429.568	3.609	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3cc(Cl)ccc3Cl)C(=O)N2)cc1	ZINC000022607499	525965725	/nfs/dbraw/zinc/96/57/25/525965725.db2.gz	YDEIECALJSWUAE-HNNXBMFYSA-N	1	0	433.299	3.561	40	30		IHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1O	ZINC000072392997	568783461	/nfs/dbraw/zinc/78/34/61/568783461.db2.gz	ZCECXXBEQBZPOR-HXUWFJFHSA-N	1	0	432.524	3.654	40	30		IHEBRO
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2cccnc2)C1	ZINC000019015892	568852994	/nfs/dbraw/zinc/85/29/94/568852994.db2.gz	ZFTITVPOXBJUKH-AREMUKBSSA-N	1	0	427.552	3.666	40	30		IHEBRO
C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@@H](O)CNc1ccccc1Cl	ZINC000003101455	569440226	/nfs/dbraw/zinc/44/02/26/569440226.db2.gz	GMXHHYNWHMYQAO-INIZCTEOSA-N	1	0	426.762	3.835	40	30		IHEBRO
Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)cc1C	ZINC000061997759	557829924	/nfs/dbraw/zinc/82/99/24/557829924.db2.gz	SIYYOCXGINPJHS-XXCXBFEJSA-N	1	0	438.612	3.952	40	30		IHEBRO
C[NH+](C)CCCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C(F)(F)F)n1	ZINC000328982834	568808370	/nfs/dbraw/zinc/80/83/70/568808370.db2.gz	HCUXVZBLZIGIBZ-UHFFFAOYSA-N	1	0	425.352	3.604	40	30		IHEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1	ZINC000008300683	291364349	/nfs/dbraw/zinc/36/43/49/291364349.db2.gz	IPUHKPLZBHMYNK-SDHSZQHLSA-N	1	0	441.579	3.967	40	30	biogenic,in-vitro	IHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OCC	ZINC000057760532	518322981	/nfs/dbraw/zinc/32/29/81/518322981.db2.gz	ZPKPGNKHUHJHBA-OAQYLSRUSA-N	1	0	444.535	3.622	40	30		IHEBRO
Cc1nc2sccn2c1C[N@@H+]1CCC[C@@H](c2csc(Nc3ccc(C#N)nc3)n2)C1	ZINC000585293869	569584807	/nfs/dbraw/zinc/58/48/07/569584807.db2.gz	BGALOOMRZXTOSC-OAHLLOKOSA-N	1	0	435.582	4.551	40	30		IHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OCC	ZINC000057760542	518326464	/nfs/dbraw/zinc/32/64/64/518326464.db2.gz	FMBQEBZNIJZUHG-FQEVSTJZSA-N	1	0	444.535	3.622	40	30		IHEBRO
CC(=O)N1Cc2cc(C)ccc2OC2(CC[NH+](Cc3ccc(C#CC(C)(C)O)cc3)CC2)C1	ZINC000072394415	519636958	/nfs/dbraw/zinc/63/69/58/519636958.db2.gz	ILPYDOCYRMCLDB-UHFFFAOYSA-N	1	0	446.591	3.893	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)N2)cc1	ZINC000022607475	525965854	/nfs/dbraw/zinc/96/58/54/525965854.db2.gz	JFZYNKZTQHARNM-HNNXBMFYSA-N	1	0	433.299	3.561	40	30		IHEBRO
C=CCN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1)S(C)(=O)=O	ZINC000224821921	556655258	/nfs/dbraw/zinc/65/52/58/556655258.db2.gz	LBUCCZWEASVXHQ-UHFFFAOYSA-N	1	0	441.597	3.555	40	30		IHEBRO
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccncc2)C1	ZINC000019015904	568853376	/nfs/dbraw/zinc/85/33/76/568853376.db2.gz	SZAFFVBEDUZPCS-AREMUKBSSA-N	1	0	427.552	3.666	40	30		IHEBRO
O=C(/C=N/c1c2ccccc2nc2ccccc21)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000072408208	557401481	/nfs/dbraw/zinc/40/14/81/557401481.db2.gz	CMKKKQIYPVTQRC-SHXOUDANSA-N	1	0	436.515	3.940	40	30		IHEBRO
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@@H+](Cc2cnn(C)c2C)C1	ZINC000019553632	568854467	/nfs/dbraw/zinc/85/44/67/568854467.db2.gz	MLEVNBJEBUETST-HHHXNRCGSA-N	1	0	443.595	3.918	40	30		IHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OCC	ZINC000057760529	518326535	/nfs/dbraw/zinc/32/65/35/518326535.db2.gz	ZPKPGNKHUHJHBA-NRFANRHFSA-N	1	0	444.535	3.622	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3cc(Cl)ccc3Cl)C(=O)N2)cc1	ZINC000022607501	525967553	/nfs/dbraw/zinc/96/75/53/525967553.db2.gz	YDEIECALJSWUAE-OAHLLOKOSA-N	1	0	433.299	3.561	40	30		IHEBRO
C=CCN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1)S(C)(=O)=O	ZINC000224662175	556641918	/nfs/dbraw/zinc/64/19/18/556641918.db2.gz	WTSKLBGEUXQVMC-UHFFFAOYSA-N	1	0	441.597	3.555	40	30		IHEBRO
C=CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OCC	ZINC000007541335	519033476	/nfs/dbraw/zinc/03/34/76/519033476.db2.gz	MJDVHOWZVFWYGB-UHFFFAOYSA-N	1	0	425.558	3.898	40	30		IHEBRO
O=C(CN1CC[n+]2c(-c3ccc(I)cc3)csc21)c1ccccc1	ZINC000020509039	527188445	/nfs/dbraw/zinc/18/84/45/527188445.db2.gz	YXZKWQBRHWPFML-UHFFFAOYSA-N	1	0	447.321	3.903	40	30		IHEBRO
CCCCCCCCOC[C@H](O)CNCC[NH2+]C[C@H](O)COCCCCCCCC	ZINC000104060134	557319827	/nfs/dbraw/zinc/31/98/27/557319827.db2.gz	WAGUBPYJMQFXDY-PSWAGMNNSA-N	1	0	432.690	3.642	40	30		IHEBRO
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@@H+](Cc2cnn(C)c2C)C1	ZINC000019553629	568854686	/nfs/dbraw/zinc/85/46/86/568854686.db2.gz	MLEVNBJEBUETST-MHZLTWQESA-N	1	0	443.595	3.918	40	30		IHEBRO
COc1ccc(C(=NNC(N)=[NH2+])[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000104291383	557324338	/nfs/dbraw/zinc/32/43/38/557324338.db2.gz	SCDHEMCYZBPAHK-NMOFEPIGSA-N	1	0	444.491	3.586	40	30		IHEBRO
Cn1nc(C2CCCC2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	ZINC000008635911	565100935	/nfs/dbraw/zinc/10/09/35/565100935.db2.gz	CQBOHWOYWRMCFY-NNWRFLSQSA-N	1	0	432.572	3.949	40	30	biogenic,in-vitro	IHEBRO
CC(C)[NH+]1CCC(CN(C)C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	ZINC000019447802	568854104	/nfs/dbraw/zinc/85/41/04/568854104.db2.gz	OKCQUMPMVKKEJK-UHFFFAOYSA-N	1	0	441.579	3.860	40	30		IHEBRO
Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3ccc(NC(N)=[NH2+])cc3)cc2c1	ZINC000205627157	557282006	/nfs/dbraw/zinc/28/20/06/557282006.db2.gz	HNTOSSQNUNQLEC-UHFFFAOYSA-N	1	0	439.519	3.584	40	30		IHEBRO
C=CCN(c1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224375657	556622266	/nfs/dbraw/zinc/62/22/66/556622266.db2.gz	PCYPNMQKSZHNDV-UHFFFAOYSA-N	1	0	441.597	3.674	40	30		IHEBRO
CCCCCCCCOC[C@@H](O)CNCC[NH2+]C[C@H](O)COCCCCCCCC	ZINC000104060141	557319918	/nfs/dbraw/zinc/31/99/18/557319918.db2.gz	WAGUBPYJMQFXDY-ZEQRLZLVSA-N	1	0	432.690	3.642	40	30		IHEBRO
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O	ZINC000018205253	557496983	/nfs/dbraw/zinc/49/69/83/557496983.db2.gz	RIVAVPDCQPTJEE-HXUWFJFHSA-N	1	0	444.915	3.584	40	30		IHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1O	ZINC000072392996	568783422	/nfs/dbraw/zinc/78/34/22/568783422.db2.gz	ZCECXXBEQBZPOR-FQEVSTJZSA-N	1	0	432.524	3.654	40	30		IHEBRO
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccccn2)C1	ZINC000019015884	568852943	/nfs/dbraw/zinc/85/29/43/568852943.db2.gz	HUHSTPACDFNLOU-AREMUKBSSA-N	1	0	427.552	3.666	40	30		IHEBRO
CC[NH+](CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N	ZINC000036627676	569125157	/nfs/dbraw/zinc/12/51/57/569125157.db2.gz	SGNMLFCAKKPFES-UHFFFAOYSA-N	1	0	445.589	3.532	40	30		IHEBRO
COc1ccc(C(=NNC(N)=[NH2+])[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000005809880	556066720	/nfs/dbraw/zinc/06/67/20/556066720.db2.gz	SCDHEMCYZBPAHK-VAHSXISZSA-N	1	0	444.491	3.586	40	30		IHEBRO
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCCCN1CCCC1=O)C2	ZINC000049171836	519282754	/nfs/dbraw/zinc/28/27/54/519282754.db2.gz	XVOLSROCAJQPSQ-VXKWHMMOSA-N	1	0	436.600	3.558	40	30	biogenic,in-vitro	IHEBRO
CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](Cc3cccc(C#N)c3)C2)cc1	ZINC000020503532	519707958	/nfs/dbraw/zinc/70/79/58/519707958.db2.gz	ZJAQKSXUMXZEFE-JTHBVZDNSA-N	1	0	438.531	3.965	40	30	biogenic,in-vitro	IHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1O	ZINC000072393157	568783442	/nfs/dbraw/zinc/78/34/42/568783442.db2.gz	NLYSCFYZHOQTDK-HXUWFJFHSA-N	1	0	432.524	3.654	40	30		IHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OCC	ZINC000057760525	518323403	/nfs/dbraw/zinc/32/34/03/518323403.db2.gz	SFHMEWJVAMIJOD-OAQYLSRUSA-N	1	0	444.535	3.622	40	30		IHEBRO
C=CCN(c1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224378724	556622281	/nfs/dbraw/zinc/62/22/81/556622281.db2.gz	OHZLTWUSHAUXIF-UHFFFAOYSA-N	1	0	441.597	3.530	40	30		IHEBRO
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccccn2)C1	ZINC000019015886	568852962	/nfs/dbraw/zinc/85/29/62/568852962.db2.gz	HUHSTPACDFNLOU-SANMLTNESA-N	1	0	427.552	3.666	40	30		IHEBRO
C=CCOc1c(Cl)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OC	ZINC000022108126	519004200	/nfs/dbraw/zinc/00/42/00/519004200.db2.gz	MLTAYDIWVWHCKL-UHFFFAOYSA-N	1	0	431.949	3.771	40	30		IHEBRO
COc1cc2c(cc1OC)C[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]31)CC2	ZINC000035363897	523031379	/nfs/dbraw/zinc/03/13/79/523031379.db2.gz	RVNNKVFSKICXBT-NYYIZYJPSA-N	1	0	441.568	3.589	40	30		IHEBRO
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O	ZINC000019972666	557511421	/nfs/dbraw/zinc/51/14/21/557511421.db2.gz	RIVAVPDCQPTJEE-FQEVSTJZSA-N	1	0	444.915	3.584	40	30		IHEBRO
C=CCNC(=O)CCc1c(C)nc2cc(C3CC[NH+](Cc4ccccc4)CC3)nn2c1C	ZINC000072389859	518886503	/nfs/dbraw/zinc/88/65/03/518886503.db2.gz	AZOINHHCPUKTGE-UHFFFAOYSA-N	1	0	431.584	3.961	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)C(=O)N2)cc1	ZINC000022607491	525965393	/nfs/dbraw/zinc/96/53/93/525965393.db2.gz	IGMMVKNBZSVKOJ-AWEZNQCLSA-N	1	0	433.299	3.561	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)N2)cc1	ZINC000022607477	525969108	/nfs/dbraw/zinc/96/91/08/525969108.db2.gz	JFZYNKZTQHARNM-OAHLLOKOSA-N	1	0	433.299	3.561	40	30		IHEBRO
COc1cc2c(cc1OC)C[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]31)CC2	ZINC000008791007	568877842	/nfs/dbraw/zinc/87/78/42/568877842.db2.gz	RVNNKVFSKICXBT-GGVLGZQVSA-N	1	0	441.568	3.589	40	30		IHEBRO
Cc1cc2c(cc1C[NH+]1CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC1)OCO2	ZINC000585294020	569584035	/nfs/dbraw/zinc/58/40/35/569584035.db2.gz	CUODEHIMBONGDR-UHFFFAOYSA-N	1	0	433.537	4.570	40	30		IHEBRO
C#CCOc1ccc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cc1OCC	ZINC000057760518	518322880	/nfs/dbraw/zinc/32/28/80/518322880.db2.gz	KZPWPJOQKLGJGW-UHFFFAOYSA-N	1	0	444.535	3.622	40	30		IHEBRO
C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@H](O)CNc1ccccc1Cl	ZINC000003101454	569440217	/nfs/dbraw/zinc/44/02/17/569440217.db2.gz	GMXHHYNWHMYQAO-MRXNPFEDSA-N	1	0	426.762	3.835	40	30		IHEBRO
Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)cc1C	ZINC000082051410	556655115	/nfs/dbraw/zinc/65/51/15/556655115.db2.gz	SIYYOCXGINPJHS-KUGSLXLQSA-N	1	0	438.612	3.952	40	30		IHEBRO
C=CCN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1)S(C)(=O)=O	ZINC000044874213	518807080	/nfs/dbraw/zinc/80/70/80/518807080.db2.gz	AVBDBRRPNDPUQJ-UHFFFAOYSA-N	1	0	441.597	3.555	40	30		IHEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2)cc1	ZINC000022607483	525966164	/nfs/dbraw/zinc/96/61/64/525966164.db2.gz	PDROGIQWKGBPSK-HNNXBMFYSA-N	1	0	433.299	3.561	40	30		IHEBRO
CN1C[C@@H](C(=O)Nc2cccc(Cl)c2)OC2(CC[NH+](Cc3cccc(C#N)c3)CC2)C1	ZINC000306135742	569286690	/nfs/dbraw/zinc/28/66/90/569286690.db2.gz	OZMXJXPLCPYNBG-QFIPXVFZSA-N	1	0	438.959	3.516	40	30		IHEBRO