smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2ncn(C[C@@H](O)CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2c(=O)n(C)c1=O	ZINC000001321513	555690047	/nfs/dbraw/zinc/69/00/47/555690047.db2.gz	XMPHMHFQDVBJPN-ZNMIVQPWSA-N	0	3	426.477	-0.924	40	0		IBABHN
Cn1c2ncn(C[C@H](O)CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2c(=O)n(C)c1=O	ZINC000002096517	555742374	/nfs/dbraw/zinc/74/23/74/555742374.db2.gz	XMPHMHFQDVBJPN-RRFJBIMHSA-N	0	3	426.477	-0.924	40	0		IBABHN
CN(C)CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H]1O	ZINC000008643571	556195616	/nfs/dbraw/zinc/19/56/16/556195616.db2.gz	KSKFONBKSXHAGY-XOSAIJSUSA-N	0	3	435.930	-0.825	40	0	biogenic,in-vitro	IBABHN
CN(C)CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O	ZINC000012603858	521779366	/nfs/dbraw/zinc/77/93/66/521779366.db2.gz	KSKFONBKSXHAGY-HDEZJCGLSA-N	0	3	435.930	-0.825	40	0	biogenic,in-vitro	IBABHN
O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCCN1CCOCC1	ZINC000015675202	560095868	/nfs/dbraw/zinc/09/58/68/560095868.db2.gz	STKSNMWHBBVQIT-KVPLUYHFSA-N	0	3	427.929	-0.243	40	0	biogenic,in-vitro	IBABHN
COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCC(N)=O	ZINC000016195357	557470817	/nfs/dbraw/zinc/47/08/17/557470817.db2.gz	BPTYAVYSPMITSZ-UHFFFAOYSA-N	0	3	443.258	-0.193	40	0		IBABHN
COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)cc(OC)c1	ZINC000020464980	522695769	/nfs/dbraw/zinc/69/57/69/522695769.db2.gz	FAJWOZPORXESRW-YDZRNGNQSA-N	0	3	426.514	-0.192	40	0	biogenic,in-vitro	IBABHN
CN1CCN(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1	ZINC000022829799	523896053	/nfs/dbraw/zinc/89/60/53/523896053.db2.gz	MNHAHLWIQNQTPM-UHFFFAOYSA-N	0	3	426.539	-0.023	40	0		IBABHN
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000031392922	568850840	/nfs/dbraw/zinc/85/08/40/568850840.db2.gz	UIBASYXNWHWBOR-ZLIFDBKOSA-N	0	3	428.493	-0.865	40	0		IBABHN
COc1ccc(S(=O)(=O)NC2=NCN(CCCN3CCN(C)CC3)CN2)cc1OC	ZINC000040387065	556636107	/nfs/dbraw/zinc/63/61/07/556636107.db2.gz	AKIKCHYHEDPILZ-UHFFFAOYSA-N	0	3	440.570	-0.204	40	0		IBABHN
CNC(=O)CN1Cc2c(C(=O)N3CC[C@H](N(C)C)C3)ncn2-c2ccccc2S1(=O)=O	ZINC000096147476	557177305	/nfs/dbraw/zinc/17/73/05/557177305.db2.gz	NKAZGSBBRGKKJP-AWEZNQCLSA-N	0	3	446.533	-0.101	40	0		IBABHN
CNC(=O)CN1Cc2c(C(=O)N3CC[C@@H](N(C)C)C3)ncn2-c2ccccc2S1(=O)=O	ZINC000096147477	557177296	/nfs/dbraw/zinc/17/72/96/557177296.db2.gz	NKAZGSBBRGKKJP-CQSZACIVSA-N	0	3	446.533	-0.101	40	0		IBABHN
CN(C)CCNC(=O)c1ncn2c1CN(CC(=O)N(C)C)S(=O)(=O)c1ccccc1-2	ZINC000096147541	557177573	/nfs/dbraw/zinc/17/75/73/557177573.db2.gz	OIPVJKAQPNTJRT-UHFFFAOYSA-N	0	3	434.522	-0.244	40	0		IBABHN
CNC(=O)CN1Cc2c(C(=O)N(C)CCN(C)C)ncn2-c2ccccc2S1(=O)=O	ZINC000096266240	557192522	/nfs/dbraw/zinc/19/25/22/557192522.db2.gz	OZTZQOYICOAJPN-UHFFFAOYSA-N	0	3	434.522	-0.244	40	0		IBABHN
CN(C)S(=O)(=O)c1ccc(N(CC(=O)NC2CCN(C)CC2)S(C)(=O)=O)cc1	ZINC000219148262	557227902	/nfs/dbraw/zinc/22/79/02/557227902.db2.gz	FGCRAMJVAFEJLF-UHFFFAOYSA-N	0	3	432.568	-0.087	40	0		IBABHN
Cc1cn([C@H]2CN(C(=O)[C@@H](N)Cc3ccc(O)cc3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257216448	568672717	/nfs/dbraw/zinc/67/27/17/568672717.db2.gz	CUNXTJJRAPYVHL-JJDSTIRJSA-N	0	3	432.477	-0.582	40	0		IBABHN
[NH3+]CCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[n-]c3=O)[C@@H](O)[C@@H]2O)cc1	ZINC000257224853	568676295	/nfs/dbraw/zinc/67/62/95/568676295.db2.gz	FDRPLHFEYIICTC-QBPKDAKJSA-N	0	3	436.440	-0.329	40	0		IBABHN
[NH3+]CCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[n-]c3=O)[C@@H](O)[C@@H]2O)c1	ZINC000257224964	568676436	/nfs/dbraw/zinc/67/64/36/568676436.db2.gz	FEDUYENJKJBYGR-QBPKDAKJSA-N	0	3	436.440	-0.329	40	0		IBABHN
C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCCC[NH3+])CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257286106	568704807	/nfs/dbraw/zinc/70/48/07/568704807.db2.gz	PKHQQTQUOYNGPU-DOXZYTNZSA-N	0	3	441.504	-0.382	40	0		IBABHN
C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCC[NH3+])CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257286107	568704762	/nfs/dbraw/zinc/70/47/62/568704762.db2.gz	PKHQQTQUOYNGPU-VCBZYWHSSA-N	0	3	441.504	-0.382	40	0		IBABHN
CNCC(=O)N1CCC2(CC1)CCCC[C@H]1CN(C(C)=O)CC[C@H]1NC(=O)CNC2=O	ZINC000257290543	568707062	/nfs/dbraw/zinc/70/70/62/568707062.db2.gz	QDJWHFQHKSAMHN-ZWKOTPCHSA-N	0	3	435.569	-0.142	40	0		IBABHN
C[C@]1(O)C[C@@H](O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@@H]1n1cnc2c1ncnc2N	ZINC000257322424	568720980	/nfs/dbraw/zinc/72/09/80/568720980.db2.gz	WFXOUUKFVAMWTO-JXSLOMFPSA-N	0	3	441.492	-0.431	40	0		IBABHN
CC(=O)N1C[C@@H]2CN(C)C(=O)c3c(C(=O)NCCCN4CCN(C)CC4)ncn3[C@@H]2C1	ZINC000306138320	568770379	/nfs/dbraw/zinc/77/03/79/568770379.db2.gz	RUVVDIIODVKELE-DLBZAZTESA-N	0	3	431.541	-0.645	40	0		IBABHN
CC(=O)N1C[C@H]2CN(C)C(=O)c3c(C(=O)NCCCN4CCN(C)CC4)ncn3[C@@H]2C1	ZINC000306138321	568770401	/nfs/dbraw/zinc/77/04/01/568770401.db2.gz	RUVVDIIODVKELE-IAGOWNOFSA-N	0	3	431.541	-0.645	40	0		IBABHN
CC(=O)N1C[C@H]2[C@H](C1)CN(C)C(=O)c1c(C(=O)NCCCN3CCN(C)CC3)ncn12	ZINC000306138322	568770468	/nfs/dbraw/zinc/77/04/68/568770468.db2.gz	RUVVDIIODVKELE-IRXDYDNUSA-N	0	3	431.541	-0.645	40	0		IBABHN
CC(=O)N1C[C@H]2CN(C)C(=O)c3c(C(=O)NCCCN4CCN(C)CC4)ncn3[C@H]2C1	ZINC000306138323	568770320	/nfs/dbraw/zinc/77/03/20/568770320.db2.gz	RUVVDIIODVKELE-SJORKVTESA-N	0	3	431.541	-0.645	40	0		IBABHN
CC(=O)N1CCCN(C[C@@H]2OC[C@H](NCc3ccc(S(C)(=O)=O)cc3)[C@H]2O)CC1	ZINC000514289732	556623978	/nfs/dbraw/zinc/62/39/78/556623978.db2.gz	ZTEWRRPXHQANAI-SLFFLAALSA-N	0	3	425.551	-0.138	40	0	biogenic,in-vitro	IBABHN
COc1cc(CN[C@@H]2C[C@@H](O)CN(C(C)=O)C[C@H]2O)ccc1OCCN1CCOCC1	ZINC000585271651	568616681	/nfs/dbraw/zinc/61/66/81/568616681.db2.gz	GKSCGYWUVPXVQN-VAMGGRTRSA-N	0	3	437.537	-0.162	40	0		IBABHN
C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)OC[C@H]1n1cnc2c1ncnc2N	ZINC000585283937	557223423	/nfs/dbraw/zinc/22/34/23/557223423.db2.gz	DINIRXPEDOBGNS-XEKQOVJPSA-N	0	3	446.512	-0.925	40	0		IBABHN
Cn1c2ncn([C@H]3CC4(CCN(C(=O)C(C)(C)N)CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585283980	557223494	/nfs/dbraw/zinc/22/34/94/557223494.db2.gz	DNXSKVLMWSGHOW-RBZFPXEDSA-N	0	3	448.524	-0.755	40	0		IBABHN
Cn1c2ncn([C@@H]3COC4(CCN(C(=O)C(C)(C)N)CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585284590	557224085	/nfs/dbraw/zinc/22/40/85/557224085.db2.gz	GDCIQTPGCRWPLN-ZUOKHONESA-N	0	3	448.524	-0.755	40	0		IBABHN
C[C@@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@H]1n1cnc2c1ncnc2N	ZINC000585284822	557224394	/nfs/dbraw/zinc/22/43/94/557224394.db2.gz	IEKJMBKCVSBESL-XEKQOVJPSA-N	0	3	446.512	-0.925	40	0		IBABHN
CCOC(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)CC1	ZINC000585285521	557224812	/nfs/dbraw/zinc/22/48/12/557224812.db2.gz	ZDMRDPNSIWUPMF-HNNXBMFYSA-N	0	3	434.559	-0.749	40	0		IBABHN
CCOC(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)CC1	ZINC000585285532	557224969	/nfs/dbraw/zinc/22/49/69/557224969.db2.gz	ZDMRDPNSIWUPMF-OAHLLOKOSA-N	0	3	434.559	-0.749	40	0		IBABHN
CC(C)[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2	ZINC000585286826	569585099	/nfs/dbraw/zinc/58/50/99/569585099.db2.gz	VQQAHWQZVOIIII-VLXJIEOASA-N	0	3	432.529	0.048	40	0		IBABHN
O=c1oc2ccccc2n1CCNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O	ZINC000585289851	557226536	/nfs/dbraw/zinc/22/65/36/557226536.db2.gz	KZUBZWYOFGZEKS-QUCCMNQESA-N	0	3	433.486	-0.019	40	0		IBABHN
CN(CCCNC(=O)c1ccccn1)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O	ZINC000585291099	557228382	/nfs/dbraw/zinc/22/83/82/557228382.db2.gz	KDIUETNNCWRVDR-CTNGQTDRSA-N	0	3	448.545	-0.070	40	0		IBABHN