smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cn(-c2cc(Cl)ccc2C(=O)[O-])nn1	ZINC000585143655	342173362	/nfs/dbraw/zinc/17/33/62/342173362.db2.gz	ZJTJRBZCQZEZDB-UHFFFAOYSA-N	-2	0	267.628	1.317	2	0		CDAFRL
CC1(C)C[C@@H]1C(=O)N/C(=C\CCCC(=O)[O-])C(=O)[O-]	ZINC000026025437	171471385	/nfs/dbraw/zinc/47/13/85/171471385.db2.gz	VMCWGBHXJCEMFF-CPJBWDMUSA-N	-2	0	269.297	1.372	1	0		CDAFRL
C[C@H](CC(=O)[O-])CC(=O)N1c2ccccc2C[C@@H]1C(=O)[O-]	ZINC000028754863	171572478	/nfs/dbraw/zinc/57/24/78/171572478.db2.gz	NLJHIKFFIVOFBO-JOYOIKCWSA-N	-2	0	291.303	1.530	1	0		CDAFRL
O=C([O-])c1cc2n(n1)[C@H](C(=O)[O-])Nc1cc(Cl)ccc1-2	ZINC000013472593	170553339	/nfs/dbraw/zinc/55/33/39/170553339.db2.gz	HRCUWZDVXSESHX-SNVBAGLBSA-N	-2	0	293.666	1.910	1	0		CDAFRL
CC(=O)C[C@H](O)c1coc2cc([O-])cc(C(=O)[O-])c2c1=O	ZINC000096911628	185129522	/nfs/dbraw/zinc/12/95/22/185129522.db2.gz	PEKVXUBDORIMOH-JTQLQIEISA-N	-2	0	292.243	1.209	1	0		CDAFRL
O=C([O-])C(=O)C[C@@H](CCC(=O)Nc1ccccc1)C(=O)[O-]	ZINC000095595177	185014526	/nfs/dbraw/zinc/01/45/26/185014526.db2.gz	ANKDAAATKORKDH-SECBINFHSA-N	-2	0	293.275	1.150	1	0		CDAFRL
CCCN(CC(=O)[O-])C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000027756814	171531897	/nfs/dbraw/zinc/53/18/97/171531897.db2.gz	DTCUQCFYQBKYQV-ZJUUUORDSA-N	-2	0	271.313	1.201	1	0		CDAFRL
COc1ccc(/C=C/[N+](=O)[O-])cc1OP(=O)([O-])[O-]	ZINC000045353112	175361660	/nfs/dbraw/zinc/36/16/60/175361660.db2.gz	AEWNOOFMOXCCKI-SNAWJCMRSA-N	-2	0	275.153	1.414	1	0		CDAFRL
Nc1nc2c(s1)CCc1cc(OP(=O)([O-])[O-])ccc1-2	ZINC000045245553	175336258	/nfs/dbraw/zinc/33/62/58/175336258.db2.gz	KHWQDCPHOYRCNM-UHFFFAOYSA-N	-2	0	298.260	1.962	1	0		CDAFRL
O=C([O-])C[C@@H](Cc1cccc(C(=O)[O-])c1)C(=O)[O-]	ZINC000013686713	170578730	/nfs/dbraw/zinc/57/87/30/170578730.db2.gz	WCLWDNBZTFVGIR-SECBINFHSA-N	-3	0	252.222	1.103	1	0	in-vivo	CDAFRL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(C(=O)[O-])cc21	ZINC000028250201	171554315	/nfs/dbraw/zinc/55/43/15/171554315.db2.gz	ZHUBQPAWRWQXNU-UHFFFAOYSA-N	-2	0	279.223	1.557	1	0		CDAFRL
C[C@H](CC(=O)[O-])CC(=O)N1c2ccccc2C[C@H]1C(=O)[O-]	ZINC000028754868	171572654	/nfs/dbraw/zinc/57/26/54/171572654.db2.gz	NLJHIKFFIVOFBO-CABZTGNLSA-N	-2	0	291.303	1.530	1	0		CDAFRL
CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)c([O-])c1	ZINC000095617666	571796024	/nfs/dbraw/zinc/79/60/24/571796024.db2.gz	RXFPYNAVFFDUJE-UHFFFAOYSA-N	-2	0	292.744	1.444	1	0	endogenous,world	CDAFRL
O=C([O-])CCC(=O)c1ccc2c(c1)[C@H](C(=O)[O-])CC2	ZINC000005955514	170162048	/nfs/dbraw/zinc/16/20/48/170162048.db2.gz	GRRJOCKDRZPXAI-SNVBAGLBSA-N	-2	0	262.261	1.849	1	0		CDAFRL
Nc1nc2c(s1)CCc1cc(P(=O)([O-])[O-])ccc1-2	ZINC000045245881	175336452	/nfs/dbraw/zinc/33/64/52/175336452.db2.gz	GRIRMGUBHXHKDF-UHFFFAOYSA-N	-2	0	282.261	1.294	1	0		CDAFRL
Nc1nc2c(s1)CCc1cccc(OP(=O)([O-])[O-])c1-2	ZINC000045299699	175355000	/nfs/dbraw/zinc/35/50/00/175355000.db2.gz	FYWJSXDKISWQDJ-UHFFFAOYSA-N	-2	0	298.260	1.962	1	0		CDAFRL
O=C([O-])C(=O)C[C@H](CCC(=O)Nc1ccccc1)C(=O)[O-]	ZINC000095595176	185014186	/nfs/dbraw/zinc/01/41/86/185014186.db2.gz	ANKDAAATKORKDH-VIFPVBQESA-N	-2	0	293.275	1.150	1	0		CDAFRL
Nc1nc2c(s1)CCc1ccc(P(=O)([O-])[O-])cc1-2	ZINC000045245882	175336520	/nfs/dbraw/zinc/33/65/20/175336520.db2.gz	BDWFRPBDHXHMRF-UHFFFAOYSA-N	-2	0	282.261	1.294	1	0		CDAFRL
O=C(C=C([O-])c1c[nH]c2ccc(Cl)cc21)c1nnn[n-]1	ZINC000095615507	185016272	/nfs/dbraw/zinc/01/62/72/185016272.db2.gz	JMBXYLPAKNXICJ-UHFFFAOYSA-N	-2	0	289.682	1.790	1	0		CDAFRL
O=C([O-])c1cccc(N2CCC[C@H](O)C2)c1C(=O)[O-]	ZINC000096911037	136521350	/nfs/dbraw/zinc/52/13/50/136521350.db2.gz	ILPPMQMNZFNHOK-QMMMGPOBSA-N	-2	0	265.265	1.044	1	0		CDAFRL
C[C@@](CCC(=O)[O-])(C(=O)[O-])N1Cc2ccccc2C1=O	ZINC000026818190	171500257	/nfs/dbraw/zinc/50/02/57/171500257.db2.gz	GGZFRVWXBUCRHR-CQSZACIVSA-N	-2	0	277.276	1.351	1	0		CDAFRL
Nc1nc2c(s1)Cc1cc(OP(=O)([O-])[O-])ccc1-2	ZINC000045245244	175336444	/nfs/dbraw/zinc/33/64/44/175336444.db2.gz	BJUOTBOXMXYYTI-UHFFFAOYSA-N	-2	0	284.233	1.768	1	0		CDAFRL
O=C([O-])CCC(=O)c1ccc2c(c1)[C@@H](C(=O)[O-])CC2	ZINC000001642166	169731694	/nfs/dbraw/zinc/73/16/94/169731694.db2.gz	GRRJOCKDRZPXAI-JTQLQIEISA-N	-2	0	262.261	1.849	1	0		CDAFRL
O=C([O-])c1nn(-c2ccccc2)c2c1C[C@@H](C(=O)[O-])CC2	ZINC000169339696	188660000	/nfs/dbraw/zinc/66/00/00/188660000.db2.gz	VWQQZVCVURYJGQ-VIFPVBQESA-N	-2	0	286.287	1.760	1	0		CDAFRL
Cc1cccnc1N[C@H]([P@](C)(=O)[O-])[P@@](=O)([O-])O	ZINC000013887233	581092615	/nfs/dbraw/zinc/09/26/15/581092615.db2.gz	VSTKZMZIQPQQSU-MRVPVSSYSA-N	-2	0	280.157	1.163	1	0		CDAFRL
O=C([O-])c1cn(-c2ccc(Cl)cc2C(=O)[O-])nn1	ZINC000585143491	342173324	/nfs/dbraw/zinc/17/33/24/342173324.db2.gz	NWUYPQZOBHHJSN-UHFFFAOYSA-N	-2	0	267.628	1.317	2	0		CDAFRL
Nc1nc2c(s1)Cc1cccc(OP(=O)([O-])[O-])c1-2	ZINC000045300672	175354898	/nfs/dbraw/zinc/35/48/98/175354898.db2.gz	KGPSDZDNZYKNDT-UHFFFAOYSA-N	-2	0	284.233	1.768	1	0		CDAFRL
CCCN(CC(=O)[O-])C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000013826114	170600767	/nfs/dbraw/zinc/60/07/67/170600767.db2.gz	DTCUQCFYQBKYQV-VHSXEESVSA-N	-2	0	271.313	1.201	1	0		CDAFRL
Cc1[nH]nc(C(=O)[O-])c1Cc1ccc(C(=O)[O-])cc1	ZINC000095555197	185007997	/nfs/dbraw/zinc/00/79/97/185007997.db2.gz	JOOFSFXGNMBESI-UHFFFAOYSA-N	-2	0	260.249	1.705	1	0		CDAFRL
c1cnc([N-]c2nsc([N-]c3ncccn3)n2)nc1	ZINC000040404394	174253830	/nfs/dbraw/zinc/25/38/30/174253830.db2.gz	CPWSBCMEJGXCKB-UHFFFAOYSA-N	-2	0	272.297	1.605	1	0		CDAFRL
O=C([O-])C(=O)C=C([O-])c1ccc(C(F)(F)F)cc1	ZINC000034605912	171845859	/nfs/dbraw/zinc/84/58/59/171845859.db2.gz	OEETYVRXKZFPHR-UHFFFAOYSA-N	-2	0	260.167	1.932	1	0		CDAFRL
C=C(C(=O)[O-])[C@H](CCCCCC(=O)OCC)C(=O)[O-]	ZINC000014616870	560223236	/nfs/dbraw/zinc/22/32/36/560223236.db2.gz	STUMFFBVBKIJSG-JTQLQIEISA-N	-2	0	272.297	1.842	1	0	in-vitro	CDAFRL
O=C([O-])CCCCOc1cccc(C(=O)[O-])c1C(=O)[O-]	ZINC000096911031	185129457	/nfs/dbraw/zinc/12/94/57/185129457.db2.gz	OCMJRBVQXMMEHE-UHFFFAOYSA-N	-3	0	282.248	1.717	1	0		CDAFRL
O=C([O-])c1nc2n(c1C(=O)[O-])-c1ccccc1OC2	ZINC000040639298	174363604	/nfs/dbraw/zinc/36/36/04/174363604.db2.gz	WJFJLYKLNDXITO-UHFFFAOYSA-N	-2	0	260.205	1.161	1	0		CDAFRL
C[C@@H](CCC(=O)[O-])C(=O)N1c2ccccc2C[C@H]1C(=O)[O-]	ZINC000028755327	171572766	/nfs/dbraw/zinc/57/27/66/171572766.db2.gz	UXBJYCMWEMXGER-CABZTGNLSA-N	-2	0	291.303	1.530	1	0		CDAFRL
C=C(C(=O)[O-])[C@H](CCCCCC(=O)OC)C(=O)[O-]	ZINC000014616866	560223215	/nfs/dbraw/zinc/22/32/15/560223215.db2.gz	ZMTXIFCPSXJBPW-VIFPVBQESA-N	-2	0	258.270	1.452	1	0	in-vitro	CDAFRL
Nc1nc2c(s1)CCCc1ccc(P(=O)([O-])[O-])cc1-2	ZINC000045245243	175336313	/nfs/dbraw/zinc/33/63/13/175336313.db2.gz	UOPUGNSXPYURCF-UHFFFAOYSA-N	-2	0	296.288	1.684	1	0		CDAFRL
C[C@H](CCC(=O)N1c2ccccc2C[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000028260912	171554832	/nfs/dbraw/zinc/55/48/32/171554832.db2.gz	QXTFTVTVHJDENI-BXKDBHETSA-N	-2	0	291.303	1.530	1	0		CDAFRL
Nc1nc2c(s1)CCc1ccc(OP(=O)([O-])[O-])cc1-2	ZINC000039035257	174161746	/nfs/dbraw/zinc/16/17/46/174161746.db2.gz	SJPRRARYUZBNAD-UHFFFAOYSA-N	-2	0	298.260	1.962	1	0	in-vitro	CDAFRL
Cn1c2cccc(N)c2nc1-c1ccc(P(=O)([O-])[O-])o1	ZINC000045286920	175353934	/nfs/dbraw/zinc/35/39/34/175353934.db2.gz	MYQLBNKTEVZSMJ-UHFFFAOYSA-N	-2	0	293.219	1.219	1	0		CDAFRL
Cc1[nH]nc(C(=O)[O-])c1Cc1cccc(C(=O)[O-])c1	ZINC000095554906	185008407	/nfs/dbraw/zinc/00/84/07/185008407.db2.gz	YEOSMNQRQFIABB-UHFFFAOYSA-N	-2	0	260.249	1.705	1	0		CDAFRL
COc1ccc2nc(C(=O)[O-])cc(C(=O)[O-])c2c1F	ZINC000026576982	171493436	/nfs/dbraw/zinc/49/34/36/171493436.db2.gz	OGYRVLZNAFOLSJ-UHFFFAOYSA-N	-2	0	265.196	1.779	1	0		CDAFRL
O=C([O-])CSc1c(=O)[nH]c2ccccc2c1[O-]	ZINC000006494036	170206711	/nfs/dbraw/zinc/20/67/11/170206711.db2.gz	QFXOENBFOOHHKT-UHFFFAOYSA-N	-2	0	251.263	1.823	3	0		CDAFRL
Nc1nc2c(s1)Cc1ccc(OP(=O)([O-])[O-])cc1-2	ZINC000045254419	175336778	/nfs/dbraw/zinc/33/67/78/175336778.db2.gz	FYLSFWVZTRUVHI-UHFFFAOYSA-N	-2	0	284.233	1.598	1	0		CDAFRL
Cc1cccnc1N[C@@H]([P@](C)(=O)[O-])[P@@](=O)([O-])O	ZINC000001551185	581092599	/nfs/dbraw/zinc/09/25/99/581092599.db2.gz	VSTKZMZIQPQQSU-QMMMGPOBSA-N	-2	0	280.157	1.163	1	0		CDAFRL
CC(C)C(=O)c1c([O-])c(C=O)c([O-])c(C=O)c1[O-]	ZINC000013371246	560215242	/nfs/dbraw/zinc/21/52/42/560215242.db2.gz	PSNUSFYOZIRPMV-UHFFFAOYSA-N	-3	0	252.222	1.267	1	0	biogenic,in-vitro	CDAFRL
O=C([O-])CCC(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000069488819	574416537	/nfs/dbraw/zinc/41/65/37/574416537.db2.gz	UKCKZBVGSBHRPI-UHFFFAOYSA-N	-2	0	265.265	1.495	1	0	endogenous,in-vitro	CDAFRL
CC1(C)C[C@H]1C(=O)N/C(=C\CCCCC(=O)[O-])C(=O)[O-]	ZINC000026023911	171470885	/nfs/dbraw/zinc/47/08/85/171470885.db2.gz	CUFUWAFSUDBWIP-LKJZUNMESA-N	-2	0	283.324	1.762	1	0		CDAFRL
Nc1nc2c(s1)CCc1cccc(P(=O)([O-])[O-])c1-2	ZINC000045289803	175353957	/nfs/dbraw/zinc/35/39/57/175353957.db2.gz	LYGAOQBGUXHANC-UHFFFAOYSA-N	-2	0	282.261	1.124	1	0		CDAFRL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=S	ZINC000013529742	170558444	/nfs/dbraw/zinc/55/84/44/170558444.db2.gz	DNYJMSSHPMBPGB-VIFPVBQESA-N	-2	0	293.300	1.136	1	0		CDAFRL
CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1[O-]	ZINC000095617665	571796266	/nfs/dbraw/zinc/79/62/66/571796266.db2.gz	QRXRPQPWKRLTQX-UHFFFAOYSA-N	-2	0	292.744	1.444	1	0	endogenous,world	CDAFRL
O=C([O-])CCC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069488837	574416546	/nfs/dbraw/zinc/41/65/46/574416546.db2.gz	LANNXIPEGUNMOY-UHFFFAOYSA-N	-2	0	281.264	1.201	1	0	endogenous,in-vitro	CDAFRL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=S	ZINC000013529745	170558622	/nfs/dbraw/zinc/55/86/22/170558622.db2.gz	DNYJMSSHPMBPGB-SECBINFHSA-N	-2	0	293.300	1.136	1	0		CDAFRL
O=C([O-])c1cc(C(=O)[O-])n(Cc2ccc(F)cc2)n1	ZINC000004858137	170031616	/nfs/dbraw/zinc/03/16/16/170031616.db2.gz	YYCGCLWGMQYTDZ-UHFFFAOYSA-N	-2	0	264.212	1.467	1	0	in-vitro	CDAFRL
Cc1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1	ZINC000005013751	170055881	/nfs/dbraw/zinc/05/58/81/170055881.db2.gz	BWOGHXBIOJBPJW-UHFFFAOYSA-N	-2	0	260.249	1.886	3	0		CDAFRL
CCCN(CC(=O)[O-])C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000027756821	171531780	/nfs/dbraw/zinc/53/17/80/171531780.db2.gz	DTCUQCFYQBKYQV-UWVGGRQHSA-N	-2	0	271.313	1.201	1	0		CDAFRL
O=C(OCOP(=O)([O-])[O-])OC1Cc2ccccc2C1	ZINC000096928075	185131782	/nfs/dbraw/zinc/13/17/82/185131782.db2.gz	DDUZZMFINYTOMG-UHFFFAOYSA-N	-2	0	288.192	1.374	1	0		CDAFRL
C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1[O-])C(=O)[O-]	ZINC000040412260	174254700	/nfs/dbraw/zinc/25/47/00/174254700.db2.gz	QJWFWOUODUTVCE-ZCFIWIBFSA-N	-2	0	294.694	1.797	1	0		CDAFRL
C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CF	ZINC000013524840	560218576	/nfs/dbraw/zinc/21/85/76/560218576.db2.gz	OAODEACEICJXDG-GORDUTHDSA-N	-3	0	264.082	1.129	1	0	in-vitro	CDAFRL