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@]12C[NH+](Cc3ccccc3Br)C[C@](C)(C[N@@H+](Cc3ccccc3)C1)C2	ZINC000000674510	557051513	/nfs/dbraw/zinc/05/15/13/557051513.db2.gz	PLQAUTSTPBCGLO-ZRZAMGCNSA-N	2	2	413.403	5.183	50	0		HKAALP
C[C@]12C[NH+](Cc3ccccc3Br)C[C@](C)(C[N@H+](Cc3ccccc3)C1)C2	ZINC000000674510	557051515	/nfs/dbraw/zinc/05/15/15/557051515.db2.gz	PLQAUTSTPBCGLO-ZRZAMGCNSA-N	2	2	413.403	5.183	50	0		HKAALP
C[C@@]12C[NH+](Cc3ccccc3)C[C@@](C)(C[N@H+](Cc3ccccc3Br)C1)C2	ZINC000000674510	557051519	/nfs/dbraw/zinc/05/15/19/557051519.db2.gz	PLQAUTSTPBCGLO-ZRZAMGCNSA-N	2	2	413.403	5.183	50	0		HKAALP
C[C@@]12C[NH+](Cc3ccccc3)C[C@@](C)(C[N@@H+](Cc3ccccc3Br)C1)C2	ZINC000000674510	557051522	/nfs/dbraw/zinc/05/15/22/557051522.db2.gz	PLQAUTSTPBCGLO-ZRZAMGCNSA-N	2	2	413.403	5.183	50	0		HKAALP
CC(C)(C)[NH2+]CCn1c(-c2ccc(Br)cc2)cn2c3ccccc3[nH+]c21	ZINC000000708905	557065229	/nfs/dbraw/zinc/06/52/29/557065229.db2.gz	IOYKSAZNQDWNRZ-UHFFFAOYSA-N	2	2	411.347	5.107	50	0		HKAALP
Brc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH+]2CCCCC2)cc1	ZINC000000708906	557065204	/nfs/dbraw/zinc/06/52/04/557065204.db2.gz	HMZFNUUBOUJUFC-UHFFFAOYSA-N	2	2	423.358	5.204	50	0		HKAALP
c1ccc(-c2[nH+]c(Cc3[nH+]c(-c4ccccc4)n4ccccc34)c3ccccn32)cc1	ZINC000000724042	557072161	/nfs/dbraw/zinc/07/21/61/557072161.db2.gz	CEZVZBKQMYEUMS-UHFFFAOYSA-N	2	2	400.485	5.907	50	0		HKAALP
c1c(-c2ccc(-c3ccccc3)cc2)[nH+]c2n1c1ccccc1n2CC[NH+]1CCCCC1	ZINC000000753569	557076204	/nfs/dbraw/zinc/07/62/04/557076204.db2.gz	RCYTVILOJWIREZ-UHFFFAOYSA-N	2	2	420.560	6.109	50	0		HKAALP
CC[NH+](CC)CCn1c2ccccc2n2cc(-c3ccc(-c4ccccc4)cc3)[nH+]c21	ZINC000000753570	557076220	/nfs/dbraw/zinc/07/62/20/557076220.db2.gz	DYZCRMVETSARJM-UHFFFAOYSA-N	2	2	408.549	5.965	50	0		HKAALP
c1ccc(C[N@@H+]2CCn3c4ccc(C5=C[NH+]6CCC5CC6)cc4c4c3[C@@H]2CCC4)cc1	ZINC000000757957	557076802	/nfs/dbraw/zinc/07/68/02/557076802.db2.gz	FZQKNUWSUQBTMN-MHZLTWQESA-N	2	2	409.577	5.601	50	0	biogenic	HKAALP
c1ccc(C[N@H+]2CCn3c4ccc(C5=C[NH+]6CCC5CC6)cc4c4c3[C@@H]2CCC4)cc1	ZINC000000757957	557076805	/nfs/dbraw/zinc/07/68/05/557076805.db2.gz	FZQKNUWSUQBTMN-MHZLTWQESA-N	2	2	409.577	5.601	50	0	biogenic	HKAALP
c1ccc(C[N@@H+]2CCn3c4ccc(C5=C[NH+]6CCC5CC6)cc4c4c3[C@H]2CCC4)cc1	ZINC000000757959	557076851	/nfs/dbraw/zinc/07/68/51/557076851.db2.gz	FZQKNUWSUQBTMN-HHHXNRCGSA-N	2	2	409.577	5.601	50	0	biogenic	HKAALP
c1ccc(C[N@H+]2CCn3c4ccc(C5=C[NH+]6CCC5CC6)cc4c4c3[C@H]2CCC4)cc1	ZINC000000757959	557076854	/nfs/dbraw/zinc/07/68/54/557076854.db2.gz	FZQKNUWSUQBTMN-HHHXNRCGSA-N	2	2	409.577	5.601	50	0	biogenic	HKAALP
CC[NH+](CC)CCn1c(-c2ccc(Br)cc2)cn2c3ccccc3[nH+]c21	ZINC000000758816	557077181	/nfs/dbraw/zinc/07/71/81/557077181.db2.gz	MCDCVPRMAOPUCY-UHFFFAOYSA-N	2	2	411.347	5.060	50	0	biogenic	HKAALP
Brc1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3[nH+]2)cc1	ZINC000000759013	557077374	/nfs/dbraw/zinc/07/73/74/557077374.db2.gz	GLKLWHSLABCXLV-UHFFFAOYSA-N	2	2	423.358	5.204	50	0		HKAALP
CC[NH+](CC)CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)[nH+]c21	ZINC000001282705	568910765	/nfs/dbraw/zinc/91/07/65/568910765.db2.gz	QKUKAUMQYLTFKF-UHFFFAOYSA-N	2	2	411.347	5.060	50	0		HKAALP
CC(C)[NH2+]CCCn1c(-c2ccc(Br)cc2)cn2c3ccccc3[nH+]c21	ZINC000001760721	557285351	/nfs/dbraw/zinc/28/53/51/557285351.db2.gz	BRNWYCOPJNWIMK-UHFFFAOYSA-N	2	2	411.347	5.107	50	0		HKAALP
COc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH2+]C2CCCCC2)cc1	ZINC000001763656	557285415	/nfs/dbraw/zinc/28/54/15/557285415.db2.gz	SHZOFJBBRUEACS-UHFFFAOYSA-N	2	2	402.542	5.277	50	0		HKAALP
[NH2+]=C1c2ccccc2CN1c1ccc(-c2ccc(N3Cc4ccccc4C3=[NH2+])cc2)cc1	ZINC000002645160	568794801	/nfs/dbraw/zinc/79/48/01/568794801.db2.gz	PARHYKVOERQIHO-UHFFFAOYSA-N	2	2	414.512	6.045	50	0		HKAALP
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)C[N@H+](C)C3CC[NH+](C)CC3)cc2)cc1	ZINC000002655692	560587305	/nfs/dbraw/zinc/58/73/05/560587305.db2.gz	VZIBFVOJYFDHSI-UHFFFAOYSA-N	2	2	423.601	5.131	50	0		HKAALP
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)C[N@@H+](C)C3CC[NH+](C)CC3)cc2)cc1	ZINC000002655692	560587307	/nfs/dbraw/zinc/58/73/07/560587307.db2.gz	VZIBFVOJYFDHSI-UHFFFAOYSA-N	2	2	423.601	5.131	50	0		HKAALP
Clc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH2+]C2CCCCC2)cc1	ZINC000002955351	568829721	/nfs/dbraw/zinc/82/97/21/568829721.db2.gz	QDBQEZSZNMXTIJ-UHFFFAOYSA-N	2	2	406.961	5.922	50	0		HKAALP
c1c(C23CC4CC(CC(C4)C2)C3)[nH+]c2n1c1ccccc1n2CC[NH+]1CCCCC1	ZINC000004109395	557514475	/nfs/dbraw/zinc/51/44/75/557514475.db2.gz	RWMHZEVUSJWMOH-UHFFFAOYSA-N	2	2	402.586	5.243	50	0		HKAALP
CCCCCC[NH+](CCCCCC)CC(=O)Nc1c(C)c(CC)[nH+]c2ccccc21	ZINC000004359220	558450012	/nfs/dbraw/zinc/45/00/12/558450012.db2.gz	LLJJRUDUCBYKID-UHFFFAOYSA-N	2	2	411.634	6.507	50	0		HKAALP
Fc1ccccc1N1CC[NH+](C2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)CC1	ZINC000004395369	132276250	/nfs/dbraw/zinc/27/62/50/132276250.db2.gz	NQYXBMSRUIHAAE-UHFFFAOYSA-N	2	2	421.604	5.139	50	0		HKAALP
Cc1[nH+]c2ccccc2c(Nc2ccc(Nc3ccccc3)cc2)c1C[NH+]1CCCCC1	ZINC000004425988	558543999	/nfs/dbraw/zinc/54/39/99/558543999.db2.gz	IPFWLUVUWIAECJ-UHFFFAOYSA-N	2	2	422.576	7.016	50	0		HKAALP
Clc1ccc2c(c1)[nH+]ccc2N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1	ZINC000004489472	132277691	/nfs/dbraw/zinc/27/76/91/132277691.db2.gz	XSMHXIXQAIQGTD-UHFFFAOYSA-N	2	2	409.320	5.416	50	0		HKAALP
CC[N@H+](Cc1ccccc1)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1	ZINC000004553805	558720999	/nfs/dbraw/zinc/72/09/99/558720999.db2.gz	CJUJYPJWYXLDCE-UHFFFAOYSA-N	2	2	400.566	5.965	50	0		HKAALP
CC[N@@H+](Cc1ccccc1)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1	ZINC000004553805	558721003	/nfs/dbraw/zinc/72/10/03/558721003.db2.gz	CJUJYPJWYXLDCE-UHFFFAOYSA-N	2	2	400.566	5.965	50	0		HKAALP
CC[NH+](CC)CCn1c2ccccc2n2cc(-c3cccc(Br)c3)[nH+]c21	ZINC000004598762	558834933	/nfs/dbraw/zinc/83/49/33/558834933.db2.gz	DDFHCNRDBFBRFV-UHFFFAOYSA-N	2	2	411.347	5.060	50	0		HKAALP
COc1cc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)ccc1OCc1ccccc1	ZINC000004703443	557584287	/nfs/dbraw/zinc/58/42/87/557584287.db2.gz	COBVEBUHCGAGAS-UHFFFAOYSA-N	2	2	408.586	5.115	50	0		HKAALP
CCCCCC[NH+](CCCCCC)CC(=O)Nc1c2c([nH+]c3ccccc31)N(C)CC2	ZINC000004718774	558916220	/nfs/dbraw/zinc/91/62/20/558916220.db2.gz	RIZPBTBZLCPMSF-UHFFFAOYSA-N	2	2	424.633	5.628	50	0		HKAALP
COc1ccc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)cc1OCc1ccccc1	ZINC000004745513	557591906	/nfs/dbraw/zinc/59/19/06/557591906.db2.gz	TZPRBKKGCHQRGB-UHFFFAOYSA-N	2	2	408.586	5.115	50	0		HKAALP
Clc1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3[nH+]2)cc1Cl	ZINC000005757313	568442852	/nfs/dbraw/zinc/44/28/52/568442852.db2.gz	DVTIOMHLBAHIJF-UHFFFAOYSA-N	2	2	413.352	5.749	50	0		HKAALP
Cc1ccc(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCCC2)c2ccccc2)cc1	ZINC000008229971	568983566	/nfs/dbraw/zinc/98/35/66/568983566.db2.gz	JELGPSIVWFIRKM-AREMUKBSSA-N	2	2	413.565	5.060	50	0		HKAALP
Cc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCCC2)c2ccccc2)cc1	ZINC000008229974	568983561	/nfs/dbraw/zinc/98/35/61/568983561.db2.gz	JELGPSIVWFIRKM-SANMLTNESA-N	2	2	413.565	5.060	50	0		HKAALP
CC[NH+](CC)CCn1c2ccccc2n2cc(-c3ccc(Cl)c(Cl)c3)[nH+]c21	ZINC000008462956	569004304	/nfs/dbraw/zinc/00/43/04/569004304.db2.gz	IZESIETXJJMYJQ-UHFFFAOYSA-N	2	2	401.341	5.605	50	0		HKAALP
Brc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH+]2CCCC2)cc1	ZINC000009271600	557834052	/nfs/dbraw/zinc/83/40/52/557834052.db2.gz	TYXYSRWBGOOKNQ-UHFFFAOYSA-N	2	2	423.358	5.204	50	0		HKAALP
Clc1ccc(COc2ccc(Cl)cc2C[NH2+]CCCn2cc[nH+]c2)c(Cl)c1	ZINC000010314051	557859356	/nfs/dbraw/zinc/85/93/56/557859356.db2.gz	PAJAQCDCCCGJPN-UHFFFAOYSA-N	2	2	424.759	5.602	50	0		HKAALP
CCCCc1[nH]c(C[NH+]2CCC(CCC(=O)Nc3ccccc3Cl)CC2)c[nH+]1	ZINC000011663530	558267331	/nfs/dbraw/zinc/26/73/31/558267331.db2.gz	RWNDDFRTUAGBNA-UHFFFAOYSA-N	2	2	402.970	5.037	50	0		HKAALP
COc1ccccc1C[N@@H+](Cc1cccnc1)C[C@@H]1CCC[NH+](C2CCCCC2)C1	ZINC000011817439	558280651	/nfs/dbraw/zinc/28/06/51/558280651.db2.gz	VNCNGEVPYPBCNE-QHCPKHFHSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccccc1C[N@H+](Cc1cccnc1)C[C@@H]1CCC[NH+](C2CCCCC2)C1	ZINC000011817439	558280654	/nfs/dbraw/zinc/28/06/54/558280654.db2.gz	VNCNGEVPYPBCNE-QHCPKHFHSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccccc1C[NH+](Cc1cccnc1)C[C@@H]1CCC[N@@H+](C2CCCCC2)C1	ZINC000011817439	558280656	/nfs/dbraw/zinc/28/06/56/558280656.db2.gz	VNCNGEVPYPBCNE-QHCPKHFHSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccccc1C[NH+](Cc1cccnc1)C[C@@H]1CCC[N@H+](C2CCCCC2)C1	ZINC000011817439	558280659	/nfs/dbraw/zinc/28/06/59/558280659.db2.gz	VNCNGEVPYPBCNE-QHCPKHFHSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccccc1C[N@@H+](Cc1cccnc1)C[C@H]1CCC[NH+](C2CCCCC2)C1	ZINC000011817440	558280562	/nfs/dbraw/zinc/28/05/62/558280562.db2.gz	VNCNGEVPYPBCNE-HSZRJFAPSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccccc1C[N@H+](Cc1cccnc1)C[C@H]1CCC[NH+](C2CCCCC2)C1	ZINC000011817440	558280566	/nfs/dbraw/zinc/28/05/66/558280566.db2.gz	VNCNGEVPYPBCNE-HSZRJFAPSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccccc1C[NH+](Cc1cccnc1)C[C@H]1CCC[N@@H+](C2CCCCC2)C1	ZINC000011817440	558280567	/nfs/dbraw/zinc/28/05/67/558280567.db2.gz	VNCNGEVPYPBCNE-HSZRJFAPSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccccc1C[NH+](Cc1cccnc1)C[C@H]1CCC[N@H+](C2CCCCC2)C1	ZINC000011817440	558280570	/nfs/dbraw/zinc/28/05/70/558280570.db2.gz	VNCNGEVPYPBCNE-HSZRJFAPSA-N	2	2	407.602	5.137	50	0		HKAALP
CC(C)c1csc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)n1	ZINC000011820742	558283919	/nfs/dbraw/zinc/28/39/19/558283919.db2.gz	WBXOQOUHURINKA-UHFFFAOYSA-N	2	2	412.647	5.318	50	0		HKAALP
CC(C)c1csc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)n1	ZINC000011820742	558283921	/nfs/dbraw/zinc/28/39/21/558283921.db2.gz	WBXOQOUHURINKA-UHFFFAOYSA-N	2	2	412.647	5.318	50	0		HKAALP
COc1cccc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000011821780	558285170	/nfs/dbraw/zinc/28/51/70/558285170.db2.gz	BUSGJHQEEWNPMG-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1cccc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000011821780	558285171	/nfs/dbraw/zinc/28/51/71/558285171.db2.gz	BUSGJHQEEWNPMG-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1cccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000011821780	558285172	/nfs/dbraw/zinc/28/51/72/558285172.db2.gz	BUSGJHQEEWNPMG-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1cccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)c1	ZINC000011821780	558285173	/nfs/dbraw/zinc/28/51/73/558285173.db2.gz	BUSGJHQEEWNPMG-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1cccc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000011821781	558285049	/nfs/dbraw/zinc/28/50/49/558285049.db2.gz	BUSGJHQEEWNPMG-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
COc1cccc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000011821781	558285053	/nfs/dbraw/zinc/28/50/53/558285053.db2.gz	BUSGJHQEEWNPMG-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
COc1cccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000011821781	558285058	/nfs/dbraw/zinc/28/50/58/558285058.db2.gz	BUSGJHQEEWNPMG-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
COc1cccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)c1	ZINC000011821781	558285061	/nfs/dbraw/zinc/28/50/61/558285061.db2.gz	BUSGJHQEEWNPMG-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc1	ZINC000012308904	558376876	/nfs/dbraw/zinc/37/68/76/558376876.db2.gz	UUMAUVSIEXCNHI-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc1	ZINC000012308904	558376880	/nfs/dbraw/zinc/37/68/80/558376880.db2.gz	UUMAUVSIEXCNHI-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)cc1	ZINC000012308904	558376883	/nfs/dbraw/zinc/37/68/83/558376883.db2.gz	UUMAUVSIEXCNHI-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)cc1	ZINC000012308904	558376885	/nfs/dbraw/zinc/37/68/85/558376885.db2.gz	UUMAUVSIEXCNHI-DEOSSOPVSA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc1	ZINC000012308905	558376965	/nfs/dbraw/zinc/37/69/65/558376965.db2.gz	UUMAUVSIEXCNHI-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc1	ZINC000012308905	558376969	/nfs/dbraw/zinc/37/69/69/558376969.db2.gz	UUMAUVSIEXCNHI-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)cc1	ZINC000012308905	558376971	/nfs/dbraw/zinc/37/69/71/558376971.db2.gz	UUMAUVSIEXCNHI-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
COc1ccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)cc1	ZINC000012308905	558376975	/nfs/dbraw/zinc/37/69/75/558376975.db2.gz	UUMAUVSIEXCNHI-XMMPIXPASA-N	2	2	407.602	5.137	50	0		HKAALP
Cc1cc(C)cc(NC(=O)[C@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000012628809	558440838	/nfs/dbraw/zinc/44/08/38/558440838.db2.gz	PHLYOGOQMXAWIW-QFQXNSOFSA-N	2	2	424.548	5.520	50	0		HKAALP
Cc1cc(C)cc(NC(=O)[C@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000012628812	558441119	/nfs/dbraw/zinc/44/11/19/558441119.db2.gz	PHLYOGOQMXAWIW-HFZDXXHNSA-N	2	2	424.548	5.520	50	0		HKAALP
Cc1cc(C)cc(NC(=O)[C@@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000012628815	558441088	/nfs/dbraw/zinc/44/10/88/558441088.db2.gz	PHLYOGOQMXAWIW-RLWLMLJZSA-N	2	2	424.548	5.520	50	0		HKAALP
Cc1cc(C)cc(NC(=O)[C@@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000012628818	558441103	/nfs/dbraw/zinc/44/11/03/558441103.db2.gz	PHLYOGOQMXAWIW-LVXARBLLSA-N	2	2	424.548	5.520	50	0		HKAALP
CC[N@@H+](Cc1nc(C(C)C)cs1)C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1	ZINC000012751979	558459363	/nfs/dbraw/zinc/45/93/63/558459363.db2.gz	XZXGOJDAGWEMTA-NRFANRHFSA-N	2	2	415.647	5.052	50	0		HKAALP
CC[N@H+](Cc1nc(C(C)C)cs1)C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1	ZINC000012751979	558459365	/nfs/dbraw/zinc/45/93/65/558459365.db2.gz	XZXGOJDAGWEMTA-NRFANRHFSA-N	2	2	415.647	5.052	50	0		HKAALP
CC[NH+](Cc1nc(C(C)C)cs1)C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1	ZINC000012751979	558459369	/nfs/dbraw/zinc/45/93/69/558459369.db2.gz	XZXGOJDAGWEMTA-NRFANRHFSA-N	2	2	415.647	5.052	50	0		HKAALP
CC[NH+](Cc1nc(C(C)C)cs1)C[C@@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1	ZINC000012751979	558459371	/nfs/dbraw/zinc/45/93/71/558459371.db2.gz	XZXGOJDAGWEMTA-NRFANRHFSA-N	2	2	415.647	5.052	50	0		HKAALP
CC[N@@H+](Cc1nc(C(C)C)cs1)C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1	ZINC000012751985	558459345	/nfs/dbraw/zinc/45/93/45/558459345.db2.gz	XZXGOJDAGWEMTA-OAQYLSRUSA-N	2	2	415.647	5.052	50	0		HKAALP
CC[N@H+](Cc1nc(C(C)C)cs1)C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1	ZINC000012751985	558459347	/nfs/dbraw/zinc/45/93/47/558459347.db2.gz	XZXGOJDAGWEMTA-OAQYLSRUSA-N	2	2	415.647	5.052	50	0		HKAALP
CC[NH+](Cc1nc(C(C)C)cs1)C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1	ZINC000012751985	558459349	/nfs/dbraw/zinc/45/93/49/558459349.db2.gz	XZXGOJDAGWEMTA-OAQYLSRUSA-N	2	2	415.647	5.052	50	0		HKAALP
CC[NH+](Cc1nc(C(C)C)cs1)C[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1	ZINC000012751985	558459351	/nfs/dbraw/zinc/45/93/51/558459351.db2.gz	XZXGOJDAGWEMTA-OAQYLSRUSA-N	2	2	415.647	5.052	50	0		HKAALP
Fc1cc(F)cc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000015073065	558713991	/nfs/dbraw/zinc/71/39/91/558713991.db2.gz	LGCPGTIGHOXRTM-NRFANRHFSA-N	2	2	413.556	5.407	50	0		HKAALP
Fc1cc(F)cc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000015073065	558713993	/nfs/dbraw/zinc/71/39/93/558713993.db2.gz	LGCPGTIGHOXRTM-NRFANRHFSA-N	2	2	413.556	5.407	50	0		HKAALP
Fc1cc(F)cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000015073065	558713995	/nfs/dbraw/zinc/71/39/95/558713995.db2.gz	LGCPGTIGHOXRTM-NRFANRHFSA-N	2	2	413.556	5.407	50	0		HKAALP
Fc1cc(F)cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)c1	ZINC000015073065	558713997	/nfs/dbraw/zinc/71/39/97/558713997.db2.gz	LGCPGTIGHOXRTM-NRFANRHFSA-N	2	2	413.556	5.407	50	0		HKAALP
Fc1cc(F)cc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000015073067	558713915	/nfs/dbraw/zinc/71/39/15/558713915.db2.gz	LGCPGTIGHOXRTM-OAQYLSRUSA-N	2	2	413.556	5.407	50	0		HKAALP
Fc1cc(F)cc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000015073067	558713919	/nfs/dbraw/zinc/71/39/19/558713919.db2.gz	LGCPGTIGHOXRTM-OAQYLSRUSA-N	2	2	413.556	5.407	50	0		HKAALP
Fc1cc(F)cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000015073067	558713920	/nfs/dbraw/zinc/71/39/20/558713920.db2.gz	LGCPGTIGHOXRTM-OAQYLSRUSA-N	2	2	413.556	5.407	50	0		HKAALP
Fc1cc(F)cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)c1	ZINC000015073067	558713924	/nfs/dbraw/zinc/71/39/24/558713924.db2.gz	LGCPGTIGHOXRTM-OAQYLSRUSA-N	2	2	413.556	5.407	50	0		HKAALP
COc1ccccc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1	ZINC000019361055	558876102	/nfs/dbraw/zinc/87/61/02/558876102.db2.gz	FLNYLINBEZROPL-NSOVKSMOSA-N	2	2	412.577	5.080	50	0	in-vivo	HKAALP
Cc1ccc(NC(=O)[C@@H]([NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)c2ccccc2)cc1Cl	ZINC000023408608	558557208	/nfs/dbraw/zinc/55/72/08/558557208.db2.gz	UYZOZODUTSXWQC-NRFANRHFSA-N	2	2	413.993	5.227	50	0		HKAALP
Cc1ccc(NC(=O)[C@H]([NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)c2ccccc2)cc1Cl	ZINC000023408611	558557258	/nfs/dbraw/zinc/55/72/58/558557258.db2.gz	UYZOZODUTSXWQC-OAQYLSRUSA-N	2	2	413.993	5.227	50	0		HKAALP
O=C(c1c[nH]c2ccccc12)[C@@H]([NH2+]Cc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1	ZINC000023957063	559186444	/nfs/dbraw/zinc/18/64/44/559186444.db2.gz	DIBYVCTXLCRNOC-MHZLTWQESA-N	2	2	423.560	5.478	50	0		HKAALP
O=C(c1c[nH]c2ccccc12)[C@H]([NH2+]Cc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1	ZINC000023957066	559186460	/nfs/dbraw/zinc/18/64/60/559186460.db2.gz	DIBYVCTXLCRNOC-HHHXNRCGSA-N	2	2	423.560	5.478	50	0		HKAALP
O=C(c1c[nH]c2ccccc12)[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCCC1)c1ccccc1	ZINC000023968027	526581719	/nfs/dbraw/zinc/58/17/19/526581719.db2.gz	OETZGQLGDLCTNX-MHZLTWQESA-N	2	2	423.560	5.478	50	0		HKAALP
O=C(c1c[nH]c2ccccc12)[C@H]([NH2+]Cc1ccccc1C[NH+]1CCCC1)c1ccccc1	ZINC000023968029	526581002	/nfs/dbraw/zinc/58/10/02/526581002.db2.gz	OETZGQLGDLCTNX-HHHXNRCGSA-N	2	2	423.560	5.478	50	0		HKAALP
Cc1ccc(C)c(NC(=O)[C@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000025051844	558628730	/nfs/dbraw/zinc/62/87/30/558628730.db2.gz	YFUWMMQZPSFPDI-QFQXNSOFSA-N	2	2	424.548	5.520	50	0		HKAALP
Cc1ccc(C)c(NC(=O)[C@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000025051849	558628764	/nfs/dbraw/zinc/62/87/64/558628764.db2.gz	YFUWMMQZPSFPDI-HFZDXXHNSA-N	2	2	424.548	5.520	50	0		HKAALP
Cc1ccc(C)c(NC(=O)[C@@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000025051856	558628805	/nfs/dbraw/zinc/62/88/05/558628805.db2.gz	YFUWMMQZPSFPDI-RLWLMLJZSA-N	2	2	424.548	5.520	50	0		HKAALP
Cc1ccc(C)c(NC(=O)[C@@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)c1	ZINC000025051863	558628795	/nfs/dbraw/zinc/62/87/95/558628795.db2.gz	YFUWMMQZPSFPDI-LVXARBLLSA-N	2	2	424.548	5.520	50	0		HKAALP
Clc1ccc(OCc2cccnc2)c(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c1	ZINC000032825978	526958907	/nfs/dbraw/zinc/95/89/07/526958907.db2.gz	HTRCYLPSRHVQRZ-UHFFFAOYSA-N	2	2	421.972	5.068	50	0		HKAALP
CC(C)(C)[NH2+]Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)c2c(c1O)CCCC2	ZINC000033991990	571310696	/nfs/dbraw/zinc/31/06/96/571310696.db2.gz	VEVMYTDOWUQLGI-UHFFFAOYSA-N	2	2	409.961	6.104	50	0		HKAALP
COc1cccc(C[NH2+][C@H]2C3CC[NH+](CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000036323648	558799129	/nfs/dbraw/zinc/79/91/29/558799129.db2.gz	QRXVHHGJYZCNHF-NSOVKSMOSA-N	2	2	412.577	5.080	50	0		HKAALP
Clc1ccc(Cn2cc(C[NH2+]CCCn3cc[nH+]c3)c3ccccc32)c(Cl)c1	ZINC000039279946	558820069	/nfs/dbraw/zinc/82/00/69/558820069.db2.gz	HNQPHNNSLGNAIQ-UHFFFAOYSA-N	2	2	413.352	5.373	50	0		HKAALP
Fc1ccc(F)c(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1F	ZINC000055061178	558871397	/nfs/dbraw/zinc/87/13/97/558871397.db2.gz	XZLJYOLBZRNFRQ-UHFFFAOYSA-N	2	2	417.519	5.156	50	0		HKAALP
Fc1ccc(F)c(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1F	ZINC000055061178	558871399	/nfs/dbraw/zinc/87/13/99/558871399.db2.gz	XZLJYOLBZRNFRQ-UHFFFAOYSA-N	2	2	417.519	5.156	50	0		HKAALP
Cc1cc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090221	558872051	/nfs/dbraw/zinc/87/20/51/558872051.db2.gz	ZOYARJMEJSWOLV-DEOSSOPVSA-N	2	2	421.629	5.451	50	0		HKAALP
Cc1cc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090221	558872053	/nfs/dbraw/zinc/87/20/53/558872053.db2.gz	ZOYARJMEJSWOLV-DEOSSOPVSA-N	2	2	421.629	5.451	50	0		HKAALP
Cc1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090221	558872055	/nfs/dbraw/zinc/87/20/55/558872055.db2.gz	ZOYARJMEJSWOLV-DEOSSOPVSA-N	2	2	421.629	5.451	50	0		HKAALP
Cc1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090221	558872057	/nfs/dbraw/zinc/87/20/57/558872057.db2.gz	ZOYARJMEJSWOLV-DEOSSOPVSA-N	2	2	421.629	5.451	50	0		HKAALP
Cc1cc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090224	558872005	/nfs/dbraw/zinc/87/20/05/558872005.db2.gz	ZOYARJMEJSWOLV-XMMPIXPASA-N	2	2	421.629	5.451	50	0		HKAALP
Cc1cc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090224	558872008	/nfs/dbraw/zinc/87/20/08/558872008.db2.gz	ZOYARJMEJSWOLV-XMMPIXPASA-N	2	2	421.629	5.451	50	0		HKAALP
Cc1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090224	558872010	/nfs/dbraw/zinc/87/20/10/558872010.db2.gz	ZOYARJMEJSWOLV-XMMPIXPASA-N	2	2	421.629	5.451	50	0		HKAALP
Cc1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)cc(C)c1O	ZINC000055090224	558872014	/nfs/dbraw/zinc/87/20/14/558872014.db2.gz	ZOYARJMEJSWOLV-XMMPIXPASA-N	2	2	421.629	5.451	50	0		HKAALP
C[NH+](C)/C=C(/C=C1\CCCC2=C1O[C@H]([NH+](C)C)C(c1ccccc1)=C2)c1ccccc1	ZINC000059942402	558620385	/nfs/dbraw/zinc/62/03/85/558620385.db2.gz	JNEITWJXNGTTIY-XLMHAHFNSA-N	2	2	412.577	5.955	50	0		HKAALP
c1cncc(C[NH+](Cc2ccc3c(c2)CCO3)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000067724874	558991918	/nfs/dbraw/zinc/99/19/18/558991918.db2.gz	NLZSWYWYVTZSIB-DEOSSOPVSA-N	2	2	419.613	5.063	50	0		HKAALP
c1cncc(C[NH+](Cc2ccc3c(c2)CCO3)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)c1	ZINC000067724874	558991919	/nfs/dbraw/zinc/99/19/19/558991919.db2.gz	NLZSWYWYVTZSIB-DEOSSOPVSA-N	2	2	419.613	5.063	50	0		HKAALP
c1cncc(C[N@H+](Cc2ccc3c(c2)CCO3)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000067724874	558991921	/nfs/dbraw/zinc/99/19/21/558991921.db2.gz	NLZSWYWYVTZSIB-DEOSSOPVSA-N	2	2	419.613	5.063	50	0		HKAALP
c1cncc(C[N@@H+](Cc2ccc3c(c2)CCO3)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000067724874	558991923	/nfs/dbraw/zinc/99/19/23/558991923.db2.gz	NLZSWYWYVTZSIB-DEOSSOPVSA-N	2	2	419.613	5.063	50	0		HKAALP
c1cncc(C[NH+](Cc2ccc3c(c2)CCO3)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000067724879	558991817	/nfs/dbraw/zinc/99/18/17/558991817.db2.gz	NLZSWYWYVTZSIB-XMMPIXPASA-N	2	2	419.613	5.063	50	0		HKAALP
c1cncc(C[NH+](Cc2ccc3c(c2)CCO3)C[C@H]2CCC[N@H+](C3CCCCC3)C2)c1	ZINC000067724879	558991819	/nfs/dbraw/zinc/99/18/19/558991819.db2.gz	NLZSWYWYVTZSIB-XMMPIXPASA-N	2	2	419.613	5.063	50	0		HKAALP
c1cncc(C[N@H+](Cc2ccc3c(c2)CCO3)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000067724879	558991821	/nfs/dbraw/zinc/99/18/21/558991821.db2.gz	NLZSWYWYVTZSIB-XMMPIXPASA-N	2	2	419.613	5.063	50	0		HKAALP
c1cncc(C[N@@H+](Cc2ccc3c(c2)CCO3)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1	ZINC000067724879	558991823	/nfs/dbraw/zinc/99/18/23/558991823.db2.gz	NLZSWYWYVTZSIB-XMMPIXPASA-N	2	2	419.613	5.063	50	0		HKAALP
CCCCc1[nH]c(C[N@@H+]2CCCC23CCN(c2cc(C)[nH+]c4ccccc42)CC3)c[nH+]1	ZINC000072420129	558978357	/nfs/dbraw/zinc/97/83/57/558978357.db2.gz	PQMUTHPUOKDLHE-UHFFFAOYSA-N	3	2	417.601	5.244	50	0		HKAALP
CCCCc1[nH]c(C[N@H+]2CCCC23CCN(c2cc(C)[nH+]c4ccccc42)CC3)c[nH+]1	ZINC000072420129	558978360	/nfs/dbraw/zinc/97/83/60/558978360.db2.gz	PQMUTHPUOKDLHE-UHFFFAOYSA-N	3	2	417.601	5.244	50	0		HKAALP
Cc1cccc2cc(C[NH+]3CCC(Cn4cc[nH+]c4)CC3)c(-c3cccs3)nc12	ZINC000072463646	558983278	/nfs/dbraw/zinc/98/32/78/558983278.db2.gz	GKCVHSTVAQKKAD-UHFFFAOYSA-N	2	2	402.567	5.380	50	0		HKAALP
FC(F)(F)c1ccc(C(c2ccc(C(F)(F)F)cc2)[N@@H+]2CCC[NH2+]CC2)cc1	ZINC000095470217	559081205	/nfs/dbraw/zinc/08/12/05/559081205.db2.gz	BDTBVAKNPRGTNR-UHFFFAOYSA-N	2	2	402.382	5.109	50	0		HKAALP
FC(F)(F)c1ccc(C(c2ccc(C(F)(F)F)cc2)[N@H+]2CCC[NH2+]CC2)cc1	ZINC000095470217	559081206	/nfs/dbraw/zinc/08/12/06/559081206.db2.gz	BDTBVAKNPRGTNR-UHFFFAOYSA-N	2	2	402.382	5.109	50	0		HKAALP
COc1cccc(C[NH2+][C@@H]2C3CC[NH+](CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000142419648	569359518	/nfs/dbraw/zinc/35/95/18/569359518.db2.gz	QRXVHHGJYZCNHF-VSGBNLITSA-N	2	2	412.577	5.080	50	0		HKAALP
COc1cccc(C[NH2+][C@H]2C3CC[NH+](CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000142419841	569359527	/nfs/dbraw/zinc/35/95/27/569359527.db2.gz	QRXVHHGJYZCNHF-WUFINQPMSA-N	2	2	412.577	5.080	50	0		HKAALP
COc1cccc(C[NH2+][C@@H]2C3CC[NH+](CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000142420058	569359536	/nfs/dbraw/zinc/35/95/36/569359536.db2.gz	QRXVHHGJYZCNHF-IZLXSDGUSA-N	2	2	412.577	5.080	50	0		HKAALP
C[NH+](C)/C=C(/C=C1/CCCC2=C1O[C@H]([NH+](C)C)C(c1ccccc1)=C2)c1ccccc1	ZINC000148849341	560729104	/nfs/dbraw/zinc/72/91/04/560729104.db2.gz	JNEITWJXNGTTIY-AQWDUBBKSA-N	2	2	412.577	5.955	50	0		HKAALP
C[NH+](C)/C=C(\C=C1\CCCC2=C1O[C@H]([NH+](C)C)C(c1ccccc1)=C2)c1ccccc1	ZINC000206951909	560751746	/nfs/dbraw/zinc/75/17/46/560751746.db2.gz	JNEITWJXNGTTIY-LBVCUVADSA-N	2	2	412.577	5.955	50	0		HKAALP
C[NH+](C)/C=C(\C=C1/CCCC2=C1O[C@H]([NH+](C)C)C(c1ccccc1)=C2)c1ccccc1	ZINC000206951954	560751726	/nfs/dbraw/zinc/75/17/26/560751726.db2.gz	JNEITWJXNGTTIY-DGYDGLSWSA-N	2	2	412.577	5.955	50	0		HKAALP
FC(F)(F)c1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3[nH+]2)cc1	ZINC000253470535	569381117	/nfs/dbraw/zinc/38/11/17/569381117.db2.gz	CGTHZMGGDINNPQ-UHFFFAOYSA-N	2	2	412.459	5.461	50	0		HKAALP