smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CC(C)C)[P@@](=O)([O-])O	ZINC000013733551	563002156	/nfs/dbraw/zinc/00/21/56/563002156.db2.gz	WSAIKZWHQAFUEX-GBESFXJTSA-N	-1	1	441.509	2.014	1	0		IEAFMM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CC(C)C)[P@](=O)([O-])O	ZINC000013733551	563002157	/nfs/dbraw/zinc/00/21/57/563002157.db2.gz	WSAIKZWHQAFUEX-GBESFXJTSA-N	-1	1	441.509	2.014	1	0		IEAFMM
CCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O	ZINC000013734529	563002178	/nfs/dbraw/zinc/00/21/78/563002178.db2.gz	WVIZSLNWTBWTFE-LJQANCHMSA-N	-1	1	434.429	2.059	1	0		IEAFMM
CCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-]	ZINC000013734529	563002179	/nfs/dbraw/zinc/00/21/79/563002179.db2.gz	WVIZSLNWTBWTFE-LJQANCHMSA-N	-1	1	434.429	2.059	1	0		IEAFMM
CN(C)S(=O)(=O)N(C)c1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)C2	ZINC000028979474	563071554	/nfs/dbraw/zinc/07/15/54/563071554.db2.gz	YWQBASDUNUNRBX-UHFFFAOYSA-N	-1	1	444.488	2.478	1	0		IEAFMM
CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)nc2c1=O	ZINC000035827280	563090025	/nfs/dbraw/zinc/09/00/25/563090025.db2.gz	KCUXCRYAOFJTTI-UHFFFAOYSA-N	-1	1	425.470	2.291	1	0		IEAFMM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc4c5ccccc5oc4c(C4=NCCN4)c3)C[C@H]12	ZINC000003981914	562940324	/nfs/dbraw/zinc/94/03/24/562940324.db2.gz	ZEGFGAMDWSYZLQ-BAXPTACRSA-N	-1	1	431.448	2.343	1	0		IEAFMM
CCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O	ZINC000013734532	563002117	/nfs/dbraw/zinc/00/21/17/563002117.db2.gz	WVIZSLNWTBWTFE-IBGZPJMESA-N	-1	1	434.429	2.059	1	0		IEAFMM
CCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-]	ZINC000013734532	563002119	/nfs/dbraw/zinc/00/21/19/563002119.db2.gz	WVIZSLNWTBWTFE-IBGZPJMESA-N	-1	1	434.429	2.059	1	0		IEAFMM
CC(C)C[C@@H](CSCC(=O)[O-])NC(=O)[C@H]1C(=O)CCN1C(=O)OCc1ccccc1	ZINC000028009701	563049598	/nfs/dbraw/zinc/04/95/98/563049598.db2.gz	ZLVZBQCDUHFVII-QFBILLFUSA-N	-1	1	436.530	2.315	1	0		IEAFMM
O=C(Cn1ccc([N-]C(=O)OCc2ccccc2)nc1=O)NCc1nc2ccccc2[nH]1	ZINC000036389460	563095053	/nfs/dbraw/zinc/09/50/53/563095053.db2.gz	OEMCUKVIZSXEGQ-UHFFFAOYSA-N	-1	1	432.440	2.185	3	0		IEAFMM
C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(-c4nn[n-]n4)cn1c23	ZINC000043203722	563119561	/nfs/dbraw/zinc/11/95/61/563119561.db2.gz	OGYDWTUATDVJEG-NSHDSACASA-N	-1	1	436.451	2.296	1	0		IEAFMM
COc1ccc(C(=O)N2CCN(c3ccc4[nH]c5nc(=O)[n-]c-5cc4c3)CC2)cc1OC	ZINC000000576640	562918140	/nfs/dbraw/zinc/91/81/40/562918140.db2.gz	GCOZQYPMZQWMGV-UHFFFAOYSA-N	-1	1	433.468	2.384	1	0		IEAFMM
CN(C)c1ccc([C@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1	ZINC000001860526	562925046	/nfs/dbraw/zinc/92/50/46/562925046.db2.gz	XUWJVHFJAFWVCG-OYRHEFFESA-N	-1	1	448.523	2.401	1	0		IEAFMM
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(c2ccccn2)CC1	ZINC000026991108	563038780	/nfs/dbraw/zinc/03/87/80/563038780.db2.gz	SNDLNACVHKPQSO-UHFFFAOYSA-N	-1	1	447.499	2.100	1	0		IEAFMM
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(C)c(=O)[n-]1	ZINC000095572915	563184906	/nfs/dbraw/zinc/18/49/06/563184906.db2.gz	LJKRWWRMJNLUAZ-UHFFFAOYSA-N	-1	1	434.562	2.033	1	0		IEAFMM
O=c1[n-]/c(=C\c2ccc(OCCCc3cccnc3)cc2)c(=O)[nH]/c1=C\c1ccccc1	ZINC000013817055	563009429	/nfs/dbraw/zinc/00/94/29/563009429.db2.gz	XBDXMQVPUVWOOK-KHFFFTKUSA-N	-1	1	425.488	2.127	1	0		IEAFMM
O=C(CCC(=O)N1CCC[C@@H]1c1nn[n-]n1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026013043	563028517	/nfs/dbraw/zinc/02/85/17/563028517.db2.gz	XUVSXSUAQLBJIY-VQTJNVASSA-N	-1	1	446.511	2.254	1	0		IEAFMM
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[n-]1	ZINC000095577125	563186158	/nfs/dbraw/zinc/18/61/58/563186158.db2.gz	FJJLJIBQQGUEHI-UHFFFAOYSA-N	-1	1	448.589	2.287	1	0	in-vitro	IEAFMM
CCCc1c(COc2ccc(Cc3nnn(Cc4nn[n-]n4)n3)cc2)ccc(C(C)=O)c1O	ZINC000013824188	563010434	/nfs/dbraw/zinc/01/04/34/563010434.db2.gz	GLEDJLRNICFTON-UHFFFAOYSA-N	-1	1	448.487	2.265	1	0		IEAFMM
O=C(CCC(=O)N1CCC[C@H]1c1nn[n-]n1)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026013037	563028501	/nfs/dbraw/zinc/02/85/01/563028501.db2.gz	XUVSXSUAQLBJIY-UXHICEINSA-N	-1	1	446.511	2.254	1	0		IEAFMM
CC(C)C[C@@H](CSCC(=O)[O-])NC(=O)[C@@H]1C(=O)CCN1C(=O)OCc1ccccc1	ZINC000028009711	563049572	/nfs/dbraw/zinc/04/95/72/563049572.db2.gz	ZLVZBQCDUHFVII-LPHOPBHVSA-N	-1	1	436.530	2.315	1	0		IEAFMM
CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccc3)c2)[n-]c1=O	ZINC000034872908	563088343	/nfs/dbraw/zinc/08/83/43/563088343.db2.gz	MIPMUZJVEZFSLM-NMGXZBPKSA-N	-1	1	441.487	2.237	1	0		IEAFMM
Cn1c(=O)/c(=C/c2ccc(OCCCc3cccnc3)cc2)[n-]c(=O)/c1=C/c1ccccc1	ZINC000040449434	563103800	/nfs/dbraw/zinc/10/38/00/563103800.db2.gz	SYZMPSPEIFFRFN-FXKBRRNPSA-N	-1	1	439.515	2.138	1	0		IEAFMM
COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)CN	ZINC000001550372	562922843	/nfs/dbraw/zinc/92/28/43/562922843.db2.gz	RBKAYXWEPWKRAD-UHFFFAOYSA-N	-1	1	425.335	2.089	1	0		IEAFMM
COc1cc(C(=O)[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)cc(OC)c1[O-]	ZINC000013398337	562985875	/nfs/dbraw/zinc/98/58/75/562985875.db2.gz	ANCVHDRNDJRUOT-DJEJFTSGSA-N	-1	1	434.441	2.311	1	0	in-vitro	IEAFMM
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000040575455	563105223	/nfs/dbraw/zinc/10/52/23/563105223.db2.gz	VPYQHUUBNONLQI-UVLALUNPSA-N	-1	1	445.564	2.350	1	0		IEAFMM
COc1cc2c3c(c1[O-])-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(C(C)=O)[C@@H](O)C2=O	ZINC000084758739	563179684	/nfs/dbraw/zinc/17/96/84/563179684.db2.gz	ATZSTPPLRDKSNP-NPMABZOXSA-N	-1	1	443.452	2.444	1	0		IEAFMM
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C)c(CC)c(=O)[n-]1	ZINC000095572685	563184868	/nfs/dbraw/zinc/18/48/68/563184868.db2.gz	VXPUIDKIWFICQA-UHFFFAOYSA-N	-1	1	434.562	2.033	1	0		IEAFMM
CN(C)c1ccc([C@H]2CC(=O)C[C@H](c3ccc(N(C)C)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1	ZINC000001860527	562925014	/nfs/dbraw/zinc/92/50/14/562925014.db2.gz	XUWJVHFJAFWVCG-NHCUHLMSSA-N	-1	1	448.523	2.401	1	0		IEAFMM
CN(C)c1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1	ZINC000005582420	562944332	/nfs/dbraw/zinc/94/43/32/562944332.db2.gz	XUWJVHFJAFWVCG-SFTDATJTSA-N	-1	1	448.523	2.401	1	0		IEAFMM
O=C(CCC(=O)N1CCC[C@@H]1c1nn[n-]n1)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026013029	563028496	/nfs/dbraw/zinc/02/84/96/563028496.db2.gz	XUVSXSUAQLBJIY-WOJBJXKFSA-N	-1	1	446.511	2.254	1	0		IEAFMM
Cc1cccc2nc(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)[O-])N4)[nH]c21	ZINC000026940556	563037986	/nfs/dbraw/zinc/03/79/86/563037986.db2.gz	RBDLXBRHTIJMGZ-SFHVURJKSA-N	-1	1	435.484	2.371	1	0		IEAFMM
CC(C)C[C@H](CSCC(=O)[O-])NC(=O)[C@@H]1C(=O)CCN1C(=O)OCc1ccccc1	ZINC000028009716	563049680	/nfs/dbraw/zinc/04/96/80/563049680.db2.gz	ZLVZBQCDUHFVII-APWZRJJASA-N	-1	1	436.530	2.315	1	0		IEAFMM
CCOCC[C@]1(Oc2ccc(Oc3ccc(C(N)=O)cc3)cc2)C(=O)[N-]C(=O)NC1=O	ZINC000028975612	563071420	/nfs/dbraw/zinc/07/14/20/563071420.db2.gz	WBCJYTQOPPAPOU-UHFFFAOYSA-N	-1	1	427.413	2.328	1	0		IEAFMM
Cc1c2cc(C(=O)[O-])ccc2[nH]c1C(=O)NCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	ZINC000072122021	563163877	/nfs/dbraw/zinc/16/38/77/563163877.db2.gz	IISFXCVGDPRLFK-SFHVURJKSA-N	-1	1	447.495	2.072	1	0		IEAFMM
O=C(CCC(=O)N1CCC[C@H]1c1nn[n-]n1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026013051	563028470	/nfs/dbraw/zinc/02/84/70/563028470.db2.gz	XUVSXSUAQLBJIY-PMACEKPBSA-N	-1	1	446.511	2.254	1	0		IEAFMM
Cc1cc(COc2ccc(C(=O)NCC3(C)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1	ZINC000028892525	563068481	/nfs/dbraw/zinc/06/84/81/563068481.db2.gz	RYFSQVRNVFCETF-UHFFFAOYSA-N	-1	1	446.463	2.224	1	0		IEAFMM
CN(C)C(=O)C(=O)N(C)c1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)C2	ZINC000028979477	563071580	/nfs/dbraw/zinc/07/15/80/563071580.db2.gz	IUROSUCXNYXOFM-UHFFFAOYSA-N	-1	1	436.443	2.287	1	0		IEAFMM
O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCC[NH2+]CCO)ccc2c1CCCC2	ZINC000014964458	563016287	/nfs/dbraw/zinc/01/62/87/563016287.db2.gz	OROIQBSGYNTNRY-UHFFFAOYSA-N	-1	1	447.557	2.448	1	0		IEAFMM
O=C(Cn1ccc([N-]C(=O)OCc2ccccc2)nc1=O)NCc1ccc2c(c1)OCO2	ZINC000036389465	563095055	/nfs/dbraw/zinc/09/50/55/563095055.db2.gz	IIDIKZWDFKITIA-UHFFFAOYSA-N	-1	1	436.424	2.037	3	0		IEAFMM
COc1cc(C(=O)[C@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)cc(OC)c1[O-]	ZINC000014927255	291334396	/nfs/dbraw/zinc/33/43/96/291334396.db2.gz	ANCVHDRNDJRUOT-FBJOKTGGSA-N	-1	1	434.441	2.311	1	0	biogenic,in-vitro	IEAFMM
COc1ccc(-n2c([O-])cc(=O)n(NC(=O)[C@H](C)Oc3ccccc3C)c2=S)cc1	ZINC000001863333	562925162	/nfs/dbraw/zinc/92/51/62/562925162.db2.gz	YPGWWWYPDQBJQY-AWEZNQCLSA-N	-1	1	427.482	2.353	1	0		IEAFMM
Cc1cc(Cl)cc(NS(=O)(=O)c2ccc(-n3ncc(=O)[n-]c3=O)cc2Cl)c1	ZINC000026020311	563028656	/nfs/dbraw/zinc/02/86/56/563028656.db2.gz	FRWGATSOUHKYBO-UHFFFAOYSA-N	-1	1	427.269	2.337	1	0		IEAFMM
O=c1[n-]/c(=C/c2ccc(Cl)cc2)c(=O)[nH]/c1=C/c1ccc(OCc2ccccc2)cn1	ZINC000005596841	562944384	/nfs/dbraw/zinc/94/43/84/562944384.db2.gz	WPJZPZBORZAEIH-ADYPVIEZSA-N	-1	1	431.879	2.348	1	0		IEAFMM
CCOC(=O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000013725678	563001269	/nfs/dbraw/zinc/00/12/69/563001269.db2.gz	FYTROBAKOHFNCC-UHFFFAOYSA-N	-1	1	426.473	2.365	1	0		IEAFMM
Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc(=O)[n-]c3=O)cc2Cl)cc1Cl	ZINC000026023841	563028777	/nfs/dbraw/zinc/02/87/77/563028777.db2.gz	DDQDNPIUWCIXGR-UHFFFAOYSA-N	-1	1	427.269	2.337	1	0		IEAFMM
CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1CCCNC(=O)C1CC1	ZINC000096940399	563200212	/nfs/dbraw/zinc/20/02/12/563200212.db2.gz	KNHPJBWMVCXDRK-UHFFFAOYSA-N	-1	1	444.507	2.232	1	0		IEAFMM
CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)Cc2cnc[nH]2)c1)C(=O)[O-]	ZINC000003821789	562938884	/nfs/dbraw/zinc/93/88/84/562938884.db2.gz	JAKMEGXFQJPDDB-IBGZPJMESA-N	-1	1	442.545	2.271	1	0		IEAFMM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(c2ccccc2)S[C@H]1C(=O)[O-]	ZINC000027518358	563042611	/nfs/dbraw/zinc/04/26/11/563042611.db2.gz	PCQQDJVLVOLLQJ-VHFSOBRXSA-N	-1	1	441.509	2.398	1	0		IEAFMM
Nc1nc(NCc2ccccc2)nc2c1[nH]c(=O)n2Cc1cccc(C[P@](=O)([O-])O)c1	ZINC000040939867	563113418	/nfs/dbraw/zinc/11/34/18/563113418.db2.gz	FCMPRTNWZDHSNH-UHFFFAOYSA-N	-1	1	440.400	2.452	1	0		IEAFMM
COc1cc2c3c(c1[O-])-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(C(C)=O)[C@H](O)C2=O	ZINC000084758740	563179668	/nfs/dbraw/zinc/17/96/68/563179668.db2.gz	ATZSTPPLRDKSNP-ZAMGYDSWSA-N	-1	1	443.452	2.444	1	0		IEAFMM
Cc1c2c(OCCNC(=O)OC(C)(C)C)cc([O-])cc2oc(=O)c1N1CCN(C)CC1	ZINC000096914049	563197973	/nfs/dbraw/zinc/19/79/73/563197973.db2.gz	IUWOSFOWRCVTHQ-UHFFFAOYSA-N	-1	1	433.505	2.462	1	0		IEAFMM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(c2ccccn2)CC1	ZINC000003785226	562937745	/nfs/dbraw/zinc/93/77/45/562937745.db2.gz	AHAMWNMLBCJHPT-UHFFFAOYSA-N	-1	1	432.484	2.307	1	0		IEAFMM
CC(C)C[C@H](CSCC(=O)[O-])NC(=O)[C@H]1C(=O)CCN1C(=O)OCc1ccccc1	ZINC000028009706	563049588	/nfs/dbraw/zinc/04/95/88/563049588.db2.gz	ZLVZBQCDUHFVII-VQIMIIECSA-N	-1	1	436.530	2.315	1	0		IEAFMM
N=c1oc2cc([O-])ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)cc2oc1=N	ZINC000049124605	563138836	/nfs/dbraw/zinc/13/88/36/563138836.db2.gz	VLAVPACPOLPQDN-UHFFFAOYSA-N	-1	1	448.435	2.099	1	0		IEAFMM
CCC(=O)NCCCn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)C	ZINC000096940402	563200194	/nfs/dbraw/zinc/20/01/94/563200194.db2.gz	DQMOOKJEDAFYIE-UHFFFAOYSA-N	-1	1	432.496	2.232	1	0		IEAFMM