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@@H]1[N@@H+](C)C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@]1(O)c1ccccc1	ZINC000013584701	170565742	/nfs/dbraw/zinc/56/57/42/170565742.db2.gz	PFNLLNAVKQDNCO-NFOTXUCKSA-N	-1	1	293.319	0.610	1	0		CCAFMM
NC(=O)COc1cccc(C=C2SC(=O)[N-]C2=O)c1	ZINC000106692153	186132567	/nfs/dbraw/zinc/13/25/67/186132567.db2.gz	OBSGPFRBIFUYIR-UITAMQMPSA-N	-1	1	278.289	0.875	1	0		CCAFMM
O=c1oc2cccnc2n1CCC[P@@](=O)([O-])O	ZINC000072178443	176334579	/nfs/dbraw/zinc/33/45/79/176334579.db2.gz	UJMFMBAJNZEIEC-UHFFFAOYSA-N	-1	1	258.170	0.557	1	0		CCAFMM
O=CN(O)CC[C@@H](c1ccncc1)[P@](=O)([O-])O	ZINC000095584454	185012226	/nfs/dbraw/zinc/01/22/26/185012226.db2.gz	XOMNXQOJHOTAPH-VIFPVBQESA-N	-1	1	260.186	0.538	1	0		CCAFMM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@H]([C@](C)(O)CO)C3	ZINC000013404334	560216435	/nfs/dbraw/zinc/21/64/35/560216435.db2.gz	PSGAVROSGDHSNP-IUODEOHRSA-N	-1	1	292.287	0.854	1	0	biogenic,in-vitro	CCAFMM
O=C(C=Cc1ccc(F)cc1)NN1CC(=O)[N-]C1=O	ZINC000039199384	174165457	/nfs/dbraw/zinc/16/54/57/174165457.db2.gz	SALLMYGVJGUVNI-ZZXKWVIFSA-N	-1	1	263.228	0.422	1	0		CCAFMM
O=CN(O)CC[C@H](c1cccnc1)[P@](=O)([O-])O	ZINC000095585276	185012261	/nfs/dbraw/zinc/01/22/61/185012261.db2.gz	CVCNQONUMOHOGB-SECBINFHSA-N	-1	1	260.186	0.538	1	0		CCAFMM
COc1cccc([C@@H]2CC23C(=O)[N-]C(=O)NC3=O)c1	ZINC000005810967	170142166	/nfs/dbraw/zinc/14/21/66/170142166.db2.gz	QCWQPNRCUKKSLQ-VIFPVBQESA-N	-1	1	260.249	0.535	1	0		CCAFMM
O=C(Cc1cn2c(n1)COc1ccccc1-2)Nc1nnn[n-]1	ZINC000040619813	174354309	/nfs/dbraw/zinc/35/43/09/174354309.db2.gz	RTCNGMDBVAEMSA-UHFFFAOYSA-N	-1	1	297.278	0.459	1	0		CCAFMM
O=C(Cc1cn2c(n1)COc1ccccc1-2)Nc1nn[n-]n1	ZINC000040619813	174354310	/nfs/dbraw/zinc/35/43/10/174354310.db2.gz	RTCNGMDBVAEMSA-UHFFFAOYSA-N	-1	1	297.278	0.459	1	0		CCAFMM
O=C([O-])Cc1sc(C=C2NC(=O)CS2)nc1O	ZINC000095601070	185015568	/nfs/dbraw/zinc/01/55/68/185015568.db2.gz	CXEUXJKJZCVBPJ-QHHAFSJGSA-N	-1	1	272.307	0.637	1	0		CCAFMM
CN1C(=O)Nc2cccc(Cl)c2[C@@]12NC(=O)[N-]C2=O	ZINC000013455875	170551285	/nfs/dbraw/zinc/55/12/85/170551285.db2.gz	ZAKILPRICWQPQH-LLVKDONJSA-N	-1	1	280.671	0.810	1	0		CCAFMM
C[C@@H](O)[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100388407	574418292	/nfs/dbraw/zinc/41/82/92/574418292.db2.gz	ICNKDELGOANVTF-RDDDGLTNSA-N	-1	1	282.296	0.044	1	0	endogenous,in-vitro	CCAFMM
CN1C(=O)[N-]C(=O)[C@@](C)(C2=C[C@H](O)CCC2)C1=O	ZINC000006067251	170173771	/nfs/dbraw/zinc/17/37/71/170173771.db2.gz	YHCGILGEMWNROZ-PRHODGIISA-N	-1	1	252.270	0.172	1	0	endogenous,world	CCAFMM
O=C(NC[C@@H]1CCCO1)c1c([O-])nc2sccn2c1=O	ZINC000016690002	170709291	/nfs/dbraw/zinc/70/92/91/170709291.db2.gz	XXQXSBCBCDNTRF-ZETCQYMHSA-N	-1	1	295.320	0.370	1	0		CCAFMM
O=CN(O)CC[C@H](c1ccncc1)[P@](=O)([O-])O	ZINC000095584453	185013167	/nfs/dbraw/zinc/01/31/67/185013167.db2.gz	XOMNXQOJHOTAPH-SECBINFHSA-N	-1	1	260.186	0.538	1	0		CCAFMM
CN1C(=O)[N-]C(=O)[C@](C)(C2=C[C@H](O)CCC2)C1=O	ZINC000006032027	170169946	/nfs/dbraw/zinc/16/99/46/170169946.db2.gz	YHCGILGEMWNROZ-PELKAZGASA-N	-1	1	252.270	0.172	1	0	endogenous,world	CCAFMM
CCOC(=O)c1[n-]cnc1C(=O)Nc1cccc(N)n1	ZINC000006016452	170168523	/nfs/dbraw/zinc/16/85/23/170168523.db2.gz	JNFCVAOQPPBTDD-UHFFFAOYSA-N	-1	1	275.268	0.816	3	0		CCAFMM
Nc1nccc2c1ncn2CCOC[P@](=O)([O-])O	ZINC000006584871	170216447	/nfs/dbraw/zinc/21/64/47/170216447.db2.gz	PRWHNPYOOJZXAT-UHFFFAOYSA-N	-1	1	272.201	0.165	1	0		CCAFMM
COC(=O)c1n[n-]c2c1C(=O)N(Cc1ccccc1)C2=O	ZINC000005126290	170068451	/nfs/dbraw/zinc/06/84/51/170068451.db2.gz	OCABSUZPAMPUGH-UHFFFAOYSA-N	-1	1	285.259	0.993	3	0		CCAFMM
C(c1nnn(C23CC4CC(CC(C4)C2)C3)n1)c1nnn[n-]1	ZINC000045364514	175362719	/nfs/dbraw/zinc/36/27/19/175362719.db2.gz	MRIUGORBCIVVFZ-UHFFFAOYSA-N	-1	1	286.343	0.702	1	0		CCAFMM
C(c1nn[n-]n1)c1nnn(C23CC4CC(CC(C4)C2)C3)n1	ZINC000045364514	175362720	/nfs/dbraw/zinc/36/27/20/175362720.db2.gz	MRIUGORBCIVVFZ-UHFFFAOYSA-N	-1	1	286.343	0.702	1	0		CCAFMM
Cc1cn([C@H]2C=C[C@@H](CC[P@H](=O)[O-])O2)c(=O)[nH]c1=O	ZINC000049048341	518191390	/nfs/dbraw/zinc/19/13/90/518191390.db2.gz	BTZUUIDPLACBNH-DTWKUNHWSA-N	-1	1	286.224	0.156	1	0		CCAFMM
Cc1ccc2c(c1)NC(=O)N(C)[C@]21NC(=O)[N-]C1=O	ZINC000013455955	170551860	/nfs/dbraw/zinc/55/18/60/170551860.db2.gz	GJCWAXMKQOMPAE-GFCCVEGCSA-N	-1	1	260.253	0.465	1	0		CCAFMM
N[C@@H](CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388063	574418108	/nfs/dbraw/zinc/41/81/08/574418108.db2.gz	RRFJWTXIJBQKHO-JTQLQIEISA-N	-1	1	291.307	0.431	1	0	endogenous,in-vitro	CCAFMM
N[C@H](CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388058	574418138	/nfs/dbraw/zinc/41/81/38/574418138.db2.gz	RRFJWTXIJBQKHO-SNVBAGLBSA-N	-1	1	291.307	0.431	1	0	endogenous,in-vitro	CCAFMM
C[C@H](O)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100388324	574418258	/nfs/dbraw/zinc/41/82/58/574418258.db2.gz	DABSFBJBWRWIDI-KWQFWETISA-N	-1	1	266.297	0.339	1	0	endogenous,in-vitro	CCAFMM
C[C@H](O)[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100388417	574418274	/nfs/dbraw/zinc/41/82/74/574418274.db2.gz	ICNKDELGOANVTF-CPCISQLKSA-N	-1	1	282.296	0.044	1	0	endogenous,in-vitro	CCAFMM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)[O-]	ZINC000100388567	574418326	/nfs/dbraw/zinc/41/83/26/574418326.db2.gz	VIYDQLAMGWUMIS-JTQLQIEISA-N	-1	1	291.307	0.431	1	0	endogenous,in-vitro	CCAFMM
CN1C(=O)[N-]C(=O)[C@@](C)(C2=C[C@@H](O)CCC2)C1=O	ZINC000006067252	170173886	/nfs/dbraw/zinc/17/38/86/170173886.db2.gz	YHCGILGEMWNROZ-QPUJVOFHSA-N	-1	1	252.270	0.172	1	0	endogenous,world	CCAFMM
Nc1nc2c(c(=O)[n-]1)N[C@H](N)N2Cc1cccs1	ZINC000027746940	581100106	/nfs/dbraw/zinc/10/01/06/581100106.db2.gz	QBNDMLFHVRRQSV-JTQLQIEISA-N	-1	1	264.314	0.088	1	0		CCAFMM
C[C@@H](O)[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100388316	574418248	/nfs/dbraw/zinc/41/82/48/574418248.db2.gz	DABSFBJBWRWIDI-LDYMZIIASA-N	-1	1	266.297	0.339	1	0	endogenous,in-vitro	CCAFMM
CN1C(=O)[N-]C(=O)[C@](C)(C2=C[C@@H](O)CCC2)C1=O	ZINC000006032028	170169687	/nfs/dbraw/zinc/16/96/87/170169687.db2.gz	YHCGILGEMWNROZ-UFBFGSQYSA-N	-1	1	252.270	0.172	1	0	endogenous,world	CCAFMM
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)[O-]	ZINC000100388565	574418336	/nfs/dbraw/zinc/41/83/36/574418336.db2.gz	VIYDQLAMGWUMIS-SNVBAGLBSA-N	-1	1	291.307	0.431	1	0	endogenous,in-vitro	CCAFMM
O=C(C=Cc1ccc(Cl)cc1)NN1CC(=O)[N-]C1=O	ZINC000039199381	174165376	/nfs/dbraw/zinc/16/53/76/174165376.db2.gz	KRKBMJNXLJTGJB-ZZXKWVIFSA-N	-1	1	279.683	0.936	1	0		CCAFMM
CC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)CN	ZINC000003581156	169898968	/nfs/dbraw/zinc/89/89/68/169898968.db2.gz	FJGXEWVOOHZQDN-UHFFFAOYSA-N	-1	1	251.242	0.240	1	0	in-vivo	CCAFMM
C[C@H](O)[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100388410	574418290	/nfs/dbraw/zinc/41/82/90/574418290.db2.gz	ICNKDELGOANVTF-WRWORJQWSA-N	-1	1	282.296	0.044	1	0	endogenous,in-vitro	CCAFMM
O=C(CC[P@](=O)([O-])O)Nc1cccc(CO)c1	ZINC000096907992	185128633	/nfs/dbraw/zinc/12/86/33/185128633.db2.gz	CUFDSBWWDJZCNW-UHFFFAOYSA-N	-1	1	259.198	0.685	1	0		CCAFMM
O=C(NC[C@H]1CCCO1)c1c([O-])nc2sccn2c1=O	ZINC000010166637	170399762	/nfs/dbraw/zinc/39/97/62/170399762.db2.gz	XXQXSBCBCDNTRF-SSDOTTSWSA-N	-1	1	295.320	0.370	1	0		CCAFMM
CN1C(=O)Nc2c(N)cc(Cl)cc2[C@@]12NC(=O)[N-]C2=O	ZINC000013456034	170551256	/nfs/dbraw/zinc/55/12/56/170551256.db2.gz	FKCARCMSYKWQSC-LLVKDONJSA-N	-1	1	295.686	0.392	1	0		CCAFMM
C[C@H](O)[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100388319	574418238	/nfs/dbraw/zinc/41/82/38/574418238.db2.gz	DABSFBJBWRWIDI-GZMMTYOYSA-N	-1	1	266.297	0.339	1	0	endogenous,in-vitro	CCAFMM
O=CN(O)CC[C@@H](c1cccnc1)[P@](=O)([O-])O	ZINC000095585277	185012680	/nfs/dbraw/zinc/01/26/80/185012680.db2.gz	CVCNQONUMOHOGB-VIFPVBQESA-N	-1	1	260.186	0.538	1	0		CCAFMM
COc1ccc(-c2c[nH]n3c2nc(=O)[n-]c3=O)cc1	ZINC000096928230	185131894	/nfs/dbraw/zinc/13/18/94/185131894.db2.gz	WGMSSBDKPDYBAK-UHFFFAOYSA-N	-1	1	258.237	0.799	1	0		CCAFMM
O=c1[nH]c2ccc(C[P@@](=O)([O-])O)cc2[nH]c1=O	ZINC000040465321	174274404	/nfs/dbraw/zinc/27/44/04/174274404.db2.gz	FFPODHBZFXBNOB-UHFFFAOYSA-N	-1	1	256.154	0.719	1	0		CCAFMM
O=C(Nc1nn[n-]n1)c1cn2c(n1)COc1ccccc1-2	ZINC000040465147	174274486	/nfs/dbraw/zinc/27/44/86/174274486.db2.gz	BAVUWQOPJXSVNC-UHFFFAOYSA-N	-1	1	283.251	0.530	1	0		CCAFMM
[NH3+][C@@H](C(=O)[O-])c1ccc(CC[P@](=O)([O-])O)cc1	ZINC000013650432	170573556	/nfs/dbraw/zinc/57/35/56/170573556.db2.gz	IDPRDNFJHFCCHO-SECBINFHSA-N	-1	1	259.198	0.491	1	0		CCAFMM
O=c1c2c([O-])cc(O)cc2ncn1-c1ccc(O)cn1	ZINC000013685392	581101540	/nfs/dbraw/zinc/10/15/40/581101540.db2.gz	WCOPDEMQCNTGAW-UHFFFAOYSA-N	-1	1	271.232	0.898	1	0		CCAFMM
Cc1cc(N2C(=O)c3ccccc3C2=O)[n-]c(=O)n1	ZINC000005687195	170128817	/nfs/dbraw/zinc/12/88/17/170128817.db2.gz	RADWYVNJWCZVOT-UHFFFAOYSA-N	-1	1	255.233	0.879	1	0		CCAFMM
COc1ccc(/C=c2/[nH]c(=O)/c(=C/C(C)C)[n-]c2=O)cc1	ZINC000005685952	170129162	/nfs/dbraw/zinc/12/91/62/170129162.db2.gz	YRVUIYSTPTWLCY-NBPWYHHBSA-N	-1	1	286.331	0.337	1	0		CCAFMM
CC1=NC(C(=O)NCc2ccc(F)cc2)C(=O)C(=O)[N-]1	ZINC000014979594	581094492	/nfs/dbraw/zinc/09/44/92/581094492.db2.gz	QUOVSBFFBCDNHK-UHFFFAOYSA-N	-1	1	277.255	0.853	1	0		CCAFMM
CC(=O)OCCOCn1c2c(c(=S)[n-]c1=O)CCC2	ZINC000005664003	170125601	/nfs/dbraw/zinc/12/56/01/170125601.db2.gz	FRBXUAVLUJTMMP-UHFFFAOYSA-N	-1	1	284.337	0.932	1	0		CCAFMM
CCCc1nc(SCC(N)=O)[n-]c(=O)c1CC	ZINC000005059019	170062280	/nfs/dbraw/zinc/06/22/80/170062280.db2.gz	XJZLNXDFBNTWNS-UHFFFAOYSA-N	-1	1	255.343	0.862	3	0		CCAFMM
[NH3+][C@@H](CS[C@H](CC(=O)[O-])c1cnc[nH]1)C(=O)[O-]	ZINC000005116921	170067439	/nfs/dbraw/zinc/06/74/39/170067439.db2.gz	ABJUPPXFQYZWTK-CAHLUQPWSA-N	-1	1	259.287	0.071	1	0		CCAFMM
C[C@@H](O)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100388322	574418256	/nfs/dbraw/zinc/41/82/56/574418256.db2.gz	DABSFBJBWRWIDI-KCJUWKMLSA-N	-1	1	266.297	0.339	1	0	endogenous,in-vitro	CCAFMM
CCCCCCn1c2nc(N)[n-]c(=O)c2n(C)c1=O	ZINC000027085517	171507302	/nfs/dbraw/zinc/50/73/02/171507302.db2.gz	KDDDELVPWOFFGR-UHFFFAOYSA-N	-1	1	265.317	0.586	1	0		CCAFMM
N[C@]1(C(=O)[O-])C[C@H](C(=O)[O-])[N@@H+](CCCc2ccccc2)C1	ZINC000040748606	174393963	/nfs/dbraw/zinc/39/39/63/174393963.db2.gz	DDFIGBGCWDWQQR-IUODEOHRSA-N	-1	1	292.335	0.560	1	0		CCAFMM
Nc1nc2c(c(=O)[n-]1)N[C@@H](N)N2Cc1cccs1	ZINC000027746934	581100060	/nfs/dbraw/zinc/10/00/60/581100060.db2.gz	QBNDMLFHVRRQSV-SNVBAGLBSA-N	-1	1	264.314	0.088	1	0		CCAFMM
Nc1ncnc2c1ncn2CC/C=C/[P@](=O)([O-])O	ZINC000005941331	170159622	/nfs/dbraw/zinc/15/96/22/170159622.db2.gz	YIHJPLDVLHSBFS-DUXPYHPUSA-N	-1	1	269.201	0.490	1	0		CCAFMM
C[C@@H](O)[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100388415	574418278	/nfs/dbraw/zinc/41/82/78/574418278.db2.gz	ICNKDELGOANVTF-HQJQHLMTSA-N	-1	1	282.296	0.044	1	0	endogenous,in-vitro	CCAFMM
CN1C(=O)c2cccc(C[NH2+]CCP(=O)([O-])[O-])c2C1=O	ZINC000072112242	176317822	/nfs/dbraw/zinc/31/78/22/176317822.db2.gz	NZAAEBSOVZXTTH-UHFFFAOYSA-N	-1	1	298.235	0.180	1	0		CCAFMM
O=C1[N-]C(=O)[C@@H](N2C(=O)c3cccc4cccc(c43)C2=O)N1	ZINC000003776550	169911735	/nfs/dbraw/zinc/91/17/35/169911735.db2.gz	UWJQVHWDHTZMOY-LLVKDONJSA-N	-1	1	295.254	0.601	1	0		CCAFMM
O=C1OCC=C1C[C@@]1(O)COc2cc([O-])ccc2C1=O	ZINC000095559978	185009704	/nfs/dbraw/zinc/00/97/04/185009704.db2.gz	KCUVXAULFNGKQN-CQSZACIVSA-N	-1	1	276.244	0.572	1	0		CCAFMM
COc1ccccc1N1CCn2c1n[n-]c(=O)c2=O	ZINC000038340284	174140190	/nfs/dbraw/zinc/14/01/90/174140190.db2.gz	XLCPBVONSVIHHA-UHFFFAOYSA-N	-1	1	260.253	0.504	1	0		CCAFMM
Cc1cc(=O)oc2cc(C(=O)[N-]C(=O)[C@H](C)N)ccc12	ZINC000034535455	171843300	/nfs/dbraw/zinc/84/33/00/171843300.db2.gz	XVRSMHKUHOVKML-QMMMGPOBSA-N	-1	1	274.276	0.705	1	0		CCAFMM
O=C([O-])[C@H](c1ccccc1)[C@@H]1[NH2+][C@H](C(=O)[O-])CS1	ZINC000040379321	174250001	/nfs/dbraw/zinc/25/00/01/174250001.db2.gz	WHSREOALAACJMC-IVZWLZJFSA-N	-1	1	267.306	0.971	1	0		CCAFMM