smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[N@H+](CCCOc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	ZINC000003789178	562938012	/nfs/dbraw/zinc/93/80/12/562938012.db2.gz	TVNFJIFNBOSWEF-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
CCCC[N@@H+](CCCOc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	ZINC000003789178	562938013	/nfs/dbraw/zinc/93/80/13/562938013.db2.gz	TVNFJIFNBOSWEF-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
CCCC[NH+](CCCOc1ccccc1)CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000003789178	562938014	/nfs/dbraw/zinc/93/80/14/562938014.db2.gz	TVNFJIFNBOSWEF-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
CCCC[NH+](CCCOc1ccccc1)CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000003789178	562938015	/nfs/dbraw/zinc/93/80/15/562938015.db2.gz	TVNFJIFNBOSWEF-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
C[C@@H]1COc2c(N3CCn4cc(C(=O)[O-])nc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c32	ZINC000029127232	563074850	/nfs/dbraw/zinc/07/48/50/563074850.db2.gz	BSEIHXXYLAZKQU-SECBINFHSA-N	-1	2	428.376	1.707	1	0		IDAFLM
O=C([O-])CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	ZINC000039614016	563099192	/nfs/dbraw/zinc/09/91/92/563099192.db2.gz	SRYZNGWEVJFCBO-UHFFFAOYSA-N	-1	2	431.420	1.687	1	0		IDAFLM
CS(=O)(=O)Nc1cc2cc(C(=O)[O-])nc(C(=O)c3ccc4c(c3)OCO4)c2cc1O	ZINC000013490174	562990219	/nfs/dbraw/zinc/99/02/19/562990219.db2.gz	VYTMVLBKQAJVGF-UHFFFAOYSA-N	-1	2	430.394	1.970	1	0		IDAFLM
Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cccc2[nH+]1	ZINC000027856716	563047395	/nfs/dbraw/zinc/04/73/95/563047395.db2.gz	SEARGORSCMRXLF-OAHLLOKOSA-N	-1	2	438.444	1.454	1	0		IDAFLM
C[C@H]1COc2c(N3CCn4cc(C(=O)[O-])nc4C3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23	ZINC000029127171	563074847	/nfs/dbraw/zinc/07/48/47/563074847.db2.gz	MJSJRNGCDRYIGF-QMMMGPOBSA-N	-1	2	443.391	1.289	1	0		IDAFLM
Cc1[nH+]c(N)nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c21	ZINC000003874328	562939198	/nfs/dbraw/zinc/93/91/98/562939198.db2.gz	FICRNCFTTZHHPO-HNNXBMFYSA-N	-1	2	425.445	1.633	1	0	in-vitro	IDAFLM
C[N@H+](CCCCCCOc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	ZINC000026742178	563036262	/nfs/dbraw/zinc/03/62/62/563036262.db2.gz	WGDVOLIGUAONLT-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
C[N@@H+](CCCCCCOc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	ZINC000026742178	563036263	/nfs/dbraw/zinc/03/62/63/563036263.db2.gz	WGDVOLIGUAONLT-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
C[NH+](CCCCCCOc1ccccc1)CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000026742178	563036265	/nfs/dbraw/zinc/03/62/65/563036265.db2.gz	WGDVOLIGUAONLT-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
C[NH+](CCCCCCOc1ccccc1)CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000026742178	563036266	/nfs/dbraw/zinc/03/62/66/563036266.db2.gz	WGDVOLIGUAONLT-UHFFFAOYSA-N	-1	2	425.355	1.949	1	0		IDAFLM
C[C@@H]1COc2c(N3CCn4cc(C(=O)[O-])nc4C3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23	ZINC000029127170	563074809	/nfs/dbraw/zinc/07/48/09/563074809.db2.gz	MJSJRNGCDRYIGF-MRVPVSSYSA-N	-1	2	443.391	1.289	1	0		IDAFLM
O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)[P@](=O)([O-])O	ZINC000035049962	563089041	/nfs/dbraw/zinc/08/90/41/563089041.db2.gz	SARIEFNDBBGEQT-UHFFFAOYSA-O	-1	2	428.216	1.661	1	0		IDAFLM
O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)[P@@](=O)([O-])O	ZINC000035049962	563089040	/nfs/dbraw/zinc/08/90/40/563089040.db2.gz	SARIEFNDBBGEQT-UHFFFAOYSA-O	-1	2	428.216	1.661	1	0		IDAFLM
Nc1[nH+]cnc2c1c(C1=C[C@H](O)CC=C1)nn2C1=CCCC([P@](=O)([O-])CC(=O)[O-])=C1	ZINC000026833186	581100421	/nfs/dbraw/zinc/10/04/21/581100421.db2.gz	IBWJTXKJZYMQCA-CYBMUJFWSA-N	-1	2	429.373	1.986	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OC(C)=O)[C@]2(CO[P@@](=O)([O-])O)C[C@H]12	ZINC000027639042	563044974	/nfs/dbraw/zinc/04/49/74/563044974.db2.gz	QIHFSNBMUUILFV-VGAUDOQQSA-N	-1	2	431.773	1.514	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OC(C)=O)[C@]2(CO[P@](=O)([O-])O)C[C@H]12	ZINC000027639042	563044975	/nfs/dbraw/zinc/04/49/75/563044975.db2.gz	QIHFSNBMUUILFV-VGAUDOQQSA-N	-1	2	431.773	1.514	1	0		IDAFLM
Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cccc2[nH+]1	ZINC000013740543	563003170	/nfs/dbraw/zinc/00/31/70/563003170.db2.gz	SEARGORSCMRXLF-HNNXBMFYSA-N	-1	2	438.444	1.454	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](O[P@@](=O)([O-])O)[C@]2(COC(C)=O)C[C@H]12	ZINC000027636331	563044918	/nfs/dbraw/zinc/04/49/18/563044918.db2.gz	QCAPBWBCTSUZSO-VGAUDOQQSA-N	-1	2	431.773	1.514	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](O[P@](=O)([O-])O)[C@]2(COC(C)=O)C[C@H]12	ZINC000027636331	563044919	/nfs/dbraw/zinc/04/49/19/563044919.db2.gz	QCAPBWBCTSUZSO-VGAUDOQQSA-N	-1	2	431.773	1.514	1	0		IDAFLM
Nc1nc2c(c(N)[nH+]1)[C@@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027636937	563044924	/nfs/dbraw/zinc/04/49/24/563044924.db2.gz	AASSZQHMPNYSRW-UONOGXRCSA-N	-1	2	442.476	1.221	1	0		IDAFLM
Nc1nc(N)c2c([nH+]1)NC[C@@H]2CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027636937	563044925	/nfs/dbraw/zinc/04/49/25/563044925.db2.gz	AASSZQHMPNYSRW-UONOGXRCSA-N	-1	2	442.476	1.221	1	0		IDAFLM
C[C@H]1COc2c(N3CCn4cc(C(=O)[O-])nc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c32	ZINC000029127233	563074857	/nfs/dbraw/zinc/07/48/57/563074857.db2.gz	BSEIHXXYLAZKQU-VIFPVBQESA-N	-1	2	428.376	1.707	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2C[C@H](COC(=O)C(C)(C)C)CO[P@](=O)([O-])O	ZINC000027647714	563045178	/nfs/dbraw/zinc/04/51/78/563045178.db2.gz	WVCMKVJFEBYRMS-SECBINFHSA-N	-1	2	435.805	1.836	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2C[C@H](COC(=O)C(C)(C)C)CO[P@@](=O)([O-])O	ZINC000027647714	563045177	/nfs/dbraw/zinc/04/51/77/563045177.db2.gz	WVCMKVJFEBYRMS-SECBINFHSA-N	-1	2	435.805	1.836	1	0		IDAFLM
O=C([O-])C[C@@H](NC(=O)C(F)(F)F)C(=O)Nc1ccc(I)cc1	ZINC000029407716	563079612	/nfs/dbraw/zinc/07/96/12/563079612.db2.gz	ZPUXTYBTURREJI-MRVPVSSYSA-N	-1	2	430.120	1.752	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2C[C@@H](COC(=O)C(C)(C)C)CO[P@@](=O)([O-])O	ZINC000027647709	563045167	/nfs/dbraw/zinc/04/51/67/563045167.db2.gz	WVCMKVJFEBYRMS-VIFPVBQESA-N	-1	2	435.805	1.836	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2C[C@@H](COC(=O)C(C)(C)C)CO[P@](=O)([O-])O	ZINC000027647709	563045168	/nfs/dbraw/zinc/04/51/68/563045168.db2.gz	WVCMKVJFEBYRMS-VIFPVBQESA-N	-1	2	435.805	1.836	1	0		IDAFLM
Nc1[nH+]cnc2c1c(-c1cccc(O)c1)nn2-c1cccc([P@](=O)([O-])CC(=O)[O-])c1	ZINC000013538687	562992634	/nfs/dbraw/zinc/99/26/34/562992634.db2.gz	KOCACZCSRDTEKF-UHFFFAOYSA-N	-1	2	425.341	1.751	1	0		IDAFLM
C[C@@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)O[P@@](=O)([O-])O	ZINC000013683311	560220167	/nfs/dbraw/zinc/22/01/67/560220167.db2.gz	ZMQRJWIYMXZORG-GZIFKOAOSA-N	-1	2	430.390	1.055	1	0	in-vitro	IDAFLM
C[C@@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)O[P@](=O)([O-])O	ZINC000013683311	560220169	/nfs/dbraw/zinc/22/01/69/560220169.db2.gz	ZMQRJWIYMXZORG-GZIFKOAOSA-N	-1	2	430.390	1.055	1	0	in-vitro	IDAFLM
CCc1[nH+]c(N)nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c21	ZINC000001553987	562922949	/nfs/dbraw/zinc/92/29/49/562922949.db2.gz	HAHWOBDKTAQBFE-INIZCTEOSA-N	-1	2	439.472	1.936	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@]2(CO[P@@](=O)([O-])O)C[C@H]12	ZINC000027639047	563045000	/nfs/dbraw/zinc/04/50/00/563045000.db2.gz	QIHFSNBMUUILFV-HTQGBYLWSA-N	-1	2	431.773	1.514	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@]2(CO[P@](=O)([O-])O)C[C@H]12	ZINC000027639047	563045001	/nfs/dbraw/zinc/04/50/01/563045001.db2.gz	QIHFSNBMUUILFV-HTQGBYLWSA-N	-1	2	431.773	1.514	1	0		IDAFLM
O=C([O-])C[C@H](NC(=O)C(F)(F)F)C(=O)Nc1ccc(I)cc1	ZINC000029407718	563079607	/nfs/dbraw/zinc/07/96/07/563079607.db2.gz	ZPUXTYBTURREJI-QMMMGPOBSA-N	-1	2	430.120	1.752	1	0		IDAFLM
Nc1[nH+]cnc2c1c(C1=C[C@@H](O)CC=C1)nn2C1=CCCC([P@](=O)([O-])CC(=O)[O-])=C1	ZINC000026833178	581100358	/nfs/dbraw/zinc/10/03/58/581100358.db2.gz	IBWJTXKJZYMQCA-ZDUSSCGKSA-N	-1	2	429.373	1.986	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O[P@@](=O)([O-])O)[C@]2(COC(C)=O)C[C@H]12	ZINC000027636337	563044913	/nfs/dbraw/zinc/04/49/13/563044913.db2.gz	QCAPBWBCTSUZSO-HTQGBYLWSA-N	-1	2	431.773	1.514	1	0		IDAFLM
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O[P@](=O)([O-])O)[C@]2(COC(C)=O)C[C@H]12	ZINC000027636337	563044914	/nfs/dbraw/zinc/04/49/14/563044914.db2.gz	QCAPBWBCTSUZSO-HTQGBYLWSA-N	-1	2	431.773	1.514	1	0		IDAFLM
Nc1nc2c(c(N)[nH+]1)[C@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027636942	563044891	/nfs/dbraw/zinc/04/48/91/563044891.db2.gz	AASSZQHMPNYSRW-ZIAGYGMSSA-N	-1	2	442.476	1.221	1	0		IDAFLM
Nc1nc(N)c2c([nH+]1)NC[C@H]2CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027636942	563044892	/nfs/dbraw/zinc/04/48/92/563044892.db2.gz	AASSZQHMPNYSRW-ZIAGYGMSSA-N	-1	2	442.476	1.221	1	0		IDAFLM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4N=C(C)CC4=O)CC3)cc21	ZINC000040976993	563115489	/nfs/dbraw/zinc/11/54/89/563115489.db2.gz	IOUVUUMDKABZJQ-UHFFFAOYSA-N	-1	2	429.452	1.546	1	0		IDAFLM