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(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO	ZINC000049070720	581101964	/nfs/dbraw/zinc/10/19/64/581101964.db2.gz	SGTCWQOXXQUYHN-UHFFFAOYSA-N	0	0	413.522	4.100	1	30		HIEFRN
CCCCCCCCCNC(=O)CCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000043562127	717128944	/nfs/dbraw/zinc/12/89/44/717128944.db2.gz	ZVUHIAWPPASGNQ-UHFFFAOYSA-O	0	0	423.555	4.253	1	30		HIEFRN
C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccncc1	ZINC000013679698	132458781	/nfs/dbraw/zinc/45/87/81/132458781.db2.gz	IONCHFSXIOHGCS-UONOGXRCSA-N	0	0	403.408	4.103	1	30		HIEFRN
C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1	ZINC000013311372	574413104	/nfs/dbraw/zinc/41/31/04/574413104.db2.gz	TXMPVOYUEWSAFV-FPTDNZKUSA-N	0	0	414.454	4.233	1	30	endogenous,in-man	HIEFRN
O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO	ZINC000049070553	581101992	/nfs/dbraw/zinc/10/19/92/581101992.db2.gz	XPQULOSXGAVNNQ-UHFFFAOYSA-N	0	0	413.522	4.235	1	30		HIEFRN
COc1cc(Nc2ncc3ccn(-c4ccccc4C#N)c3n2)cc(OC)c1OC	ZINC000036348684	581100317	/nfs/dbraw/zinc/10/03/17/581100317.db2.gz	XAUZBFPWZKAQJO-UHFFFAOYSA-N	0	0	401.426	4.062	1	30		HIEFRN
Cc1cc2c(c(O)c1[C@@H](C)C1=C(C)C(=O)c3cccc(O)c3C1=O)C(=O)C=C(C)C2=O	ZINC000095911414	291262150	/nfs/dbraw/zinc/26/21/50/291262150.db2.gz	APOSECIMGPVABS-GFCCVEGCSA-N	0	0	416.429	4.231	1	30	biogenic,in-vitro	HIEFRN
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1cccnc1	ZINC000014943992	581099557	/nfs/dbraw/zinc/09/95/57/581099557.db2.gz	OFJPVJVFIDXWGB-AZUAARDMSA-N	0	0	420.818	4.486	1	30		HIEFRN
CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1	ZINC000033699605	518453520	/nfs/dbraw/zinc/45/35/20/518453520.db2.gz	JNBBVTHOMXLZML-HMAPJEAMSA-N	0	0	416.503	4.126	1	30		HIEFRN
C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1	ZINC000013311376	574413111	/nfs/dbraw/zinc/41/31/11/574413111.db2.gz	TXMPVOYUEWSAFV-RCDICMHDSA-N	0	0	414.454	4.233	1	30	endogenous,in-man	HIEFRN
Cc1ccccc1-c1cc([C@@](O)(c2cncn2C)c2ccc(C#N)cc2)ccc1C#N	ZINC000013488781	581092582	/nfs/dbraw/zinc/09/25/82/581092582.db2.gz	KKJPSAVOCOHZGT-AREMUKBSSA-N	0	0	404.473	4.423	1	30		HIEFRN
C[C@H]1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O	ZINC000040880893	581094873	/nfs/dbraw/zinc/09/48/73/581094873.db2.gz	YLBKDRAXARKXCP-SECBINFHSA-N	0	0	408.216	4.187	1	30		HIEFRN
O=C(/C=C/c1ccc(C[N@H+](CCCc2ccccc2)Cc2ccccn2)cc1)NO	ZINC000013528223	581101810	/nfs/dbraw/zinc/10/18/10/581101810.db2.gz	GQTVDHBALTWQNK-FOCLMDBBSA-N	0	0	401.510	4.235	1	30		HIEFRN
C=C(C)[C@H]1C=Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	ZINC000095486066	291260771	/nfs/dbraw/zinc/26/07/71/291260771.db2.gz	BVFMAGRNJQHBSP-HVETUWLQSA-N	0	0	406.434	4.174	1	30	biogenic,in-vitro	HIEFRN
CC(N=Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1)c1ccccc1	ZINC000013133436	518454026	/nfs/dbraw/zinc/45/40/26/518454026.db2.gz	KAQRLNJVFKEYIR-DIBXZPPDSA-N	0	0	407.566	4.469	1	30		HIEFRN
C=CCc1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1	ZINC000013311378	574413102	/nfs/dbraw/zinc/41/31/02/574413102.db2.gz	TXMPVOYUEWSAFV-JLCFBVMHSA-N	0	0	414.454	4.233	1	30	endogenous,in-man	HIEFRN
C=C(C)[C@@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1	ZINC000100077333	291260782	/nfs/dbraw/zinc/26/07/82/291260782.db2.gz	DKSGHWFSPWAVLA-AKSFQBTKSA-N	0	0	418.574	4.404	1	30	biogenic,in-vitro	HIEFRN
C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cccnc1	ZINC000013679696	132458795	/nfs/dbraw/zinc/45/87/95/132458795.db2.gz	VQNPFVQVYLDPTB-UONOGXRCSA-N	0	0	403.408	4.103	1	30		HIEFRN
C[C@@H]1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O	ZINC000040880897	581094939	/nfs/dbraw/zinc/09/49/39/581094939.db2.gz	YLBKDRAXARKXCP-VIFPVBQESA-N	0	0	408.216	4.187	1	30		HIEFRN
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccncc1	ZINC000014943993	581099530	/nfs/dbraw/zinc/09/95/30/581099530.db2.gz	ROETXJAOKCAPQP-AZUAARDMSA-N	0	0	420.818	4.486	1	30		HIEFRN
COc1cc(Nc2ncc3ccn(-c4cccc(C#N)c4)c3n2)cc(OC)c1OC	ZINC000036348828	581100216	/nfs/dbraw/zinc/10/02/16/581100216.db2.gz	URCUHTGBZHTITR-UHFFFAOYSA-N	0	0	401.426	4.062	1	30		HIEFRN
O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1	ZINC000006525366	581101881	/nfs/dbraw/zinc/10/18/81/581101881.db2.gz	KEADYQMWJKSLPM-KBXRYBNXSA-N	0	0	402.402	4.301	1	30		HIEFRN
CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2C(=O)C(=O)C(=C(C)COC(C)=O)C(=O)C21	ZINC000086004276	291263274	/nfs/dbraw/zinc/26/32/74/291263274.db2.gz	OHCSQGHHDTUPPF-OETGUIPGSA-N	0	0	418.530	4.088	1	30	biogenic,in-vitro	HIEFRN
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NS(=O)(=O)c2ccccc2)cc1	ZINC000033321727	525839198	/nfs/dbraw/zinc/83/91/98/525839198.db2.gz	ZSVXXHYMGRQADR-JLPGSUDCSA-N	0	0	416.506	4.160	1	30		HIEFRN
C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1	ZINC000013311374	574413107	/nfs/dbraw/zinc/41/31/07/574413107.db2.gz	TXMPVOYUEWSAFV-PEBXRYMYSA-N	0	0	414.454	4.233	1	30	endogenous,in-man	HIEFRN
CCOc1cc2ncnc(C#Cc3c[nH]nc3-c3ccc(F)cc3)c2cc1OCC	ZINC000028951236	581095165	/nfs/dbraw/zinc/09/51/65/581095165.db2.gz	AHECKEJZVOJBKG-UHFFFAOYSA-N	0	0	402.429	4.356	1	30		HIEFRN
O=C(/C=C/c1ccc(C[N@H+](CCCc2ccccc2)Cc2cccnc2)cc1)NO	ZINC000013528214	581101708	/nfs/dbraw/zinc/10/17/08/581101708.db2.gz	BENRTRVVKJWFSQ-CCEZHUSRSA-N	0	0	401.510	4.235	1	30		HIEFRN
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3ccccc3)([C@]1(C)C1CCCCC1)[C@@]2(O)OC	ZINC000085546361	291260793	/nfs/dbraw/zinc/26/07/93/291260793.db2.gz	RIDNOZZZTWVLPZ-OVMMFHDWSA-N	0	0	412.570	4.295	1	30	biogenic,in-vitro	HIEFRN
C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C\c1ccco1	ZINC000100056259	518847069	/nfs/dbraw/zinc/84/70/69/518847069.db2.gz	VPSUPNVJUMMGOX-MUAQBTCJSA-N	0	0	418.316	4.105	1	30		HIEFRN
CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1	ZINC000013817021	534958995	/nfs/dbraw/zinc/95/89/95/534958995.db2.gz	UOLSVOSVYYBVSQ-XMMPIXPASA-N	0	0	409.482	4.263	3	30		HIEFRN
C=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1cc3c(c(OC)c1)OCO3)[C@H]2C	ZINC000013460295	560217070	/nfs/dbraw/zinc/21/70/70/560217070.db2.gz	AYTYMCIIRBKYNI-KPZWWZAWSA-N	0	0	400.427	4.243	1	30	biogenic,in-vitro	HIEFRN
Cc1ccccc1-c1cc([C@](O)(c2cncn2C)c2ccc(C#N)cc2)ccc1C#N	ZINC000013488780	581092523	/nfs/dbraw/zinc/09/25/23/581092523.db2.gz	KKJPSAVOCOHZGT-SANMLTNESA-N	0	0	404.473	4.423	1	30		HIEFRN
CC[C@H](C)C(=O)OCCCc1cc2c(c(OC)c1)[C@@]1(c3ccc4c(c3)OCO4)O[C@@H]21	ZINC000015169603	291263290	/nfs/dbraw/zinc/26/32/90/291263290.db2.gz	ZCBJMXAFTFFAMW-XYXGBRQHSA-N	0	0	410.466	4.274	1	30	biogenic,in-vitro	HIEFRN
N#Cc1ncc2cc(Cc3ccc(N4CCOCC4)cc3)n(C3CCCCC3)c2n1	ZINC000028958172	132494527	/nfs/dbraw/zinc/49/45/27/132494527.db2.gz	QHLNLSSQVYMDRJ-UHFFFAOYSA-N	0	0	401.514	4.236	1	30		HIEFRN
C=CCN(C(=O)c1cccc(N2C(=O)[C@H]3CC=C[C@H](C)[C@@H]3C2=O)c1)c1ccccc1	ZINC000103225625	518738565	/nfs/dbraw/zinc/73/85/65/518738565.db2.gz	OWIRVDYTDOCNAH-HSQYWUDLSA-N	0	0	400.478	4.221	1	30		HIEFRN
Cc1cc(C)c2c(c1)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)CCC2	ZINC000033492009	524342923	/nfs/dbraw/zinc/34/29/23/524342923.db2.gz	NXWOVSFBVKFYEN-ZZEZOPTASA-N	0	0	407.333	4.085	1	30		HIEFRN
C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	ZINC000059587806	291260863	/nfs/dbraw/zinc/26/08/63/291260863.db2.gz	RITHZLARCPVPNP-CBEGHYFRSA-N	0	0	400.471	4.020	1	30	biogenic,in-vitro	HIEFRN
Cc1ccc(-c2nc(NC(=O)COc3cccc(C#N)c3)cc(-c3nccs3)n2)o1	ZINC000029041630	581091578	/nfs/dbraw/zinc/09/15/78/581091578.db2.gz	BTRDGDNHKGWPRJ-UHFFFAOYSA-N	0	0	417.450	4.058	1	30		HIEFRN
COc1ccc2[nH]cc(CCNC(=S)Nc3ccc(Br)cn3)c2c1	ZINC000013759886	581097420	/nfs/dbraw/zinc/09/74/20/581097420.db2.gz	ZEJLSIOKNOUHSH-UHFFFAOYSA-N	0	0	405.321	4.274	1	30		HIEFRN
CCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@H](CC(=O)[O-])O1	ZINC000043334997	717128840	/nfs/dbraw/zinc/12/88/40/717128840.db2.gz	QUNFMKOUBKXILS-LEWJYISDSA-O	0	0	413.623	4.122	1	30		HIEFRN
C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccccn1	ZINC000012349541	132358920	/nfs/dbraw/zinc/35/89/20/132358920.db2.gz	MCSXMZQCYVMFSK-UONOGXRCSA-N	0	0	403.408	4.103	1	30		HIEFRN
CS[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	ZINC000003916255	581100690	/nfs/dbraw/zinc/10/06/90/581100690.db2.gz	GLOCMASIJFEJLP-RUDDIRKCSA-N	0	0	422.562	4.178	1	30		HIEFRN
CCCCCCCCCCCCCC(=O)NC[C@H]1C[N+](C)(C)C[C@@H](CC(=O)[O-])O1	ZINC000043328194	717129002	/nfs/dbraw/zinc/12/90/02/717129002.db2.gz	QUNFMKOUBKXILS-RTWAWAEBSA-O	0	0	413.623	4.122	1	30		HIEFRN
C=C(C)[C@@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C/C1	ZINC000103571658	291260758	/nfs/dbraw/zinc/26/07/58/291260758.db2.gz	DKSGHWFSPWAVLA-HWJXLSFBSA-N	0	0	418.574	4.404	1	30	biogenic,in-vitro	HIEFRN
CC(=O)Oc1cc2c(cc1C(C)C)[C@@H](OC(C)=O)[C@@H]1C[C@@]2(C)[C@@H](C=O)C(C)(C)C1=O	ZINC000013452690	291261114	/nfs/dbraw/zinc/26/11/14/291261114.db2.gz	WPFFFCFKBSDSFI-CTLLREPQSA-N	0	0	414.498	4.041	1	30	biogenic,in-vitro	HIEFRN
CC(=O)C1=CCn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O	ZINC000042989957	581095818	/nfs/dbraw/zinc/09/58/18/581095818.db2.gz	NYZNNKMKRXQWHA-UHFFFAOYSA-N	0	0	419.440	4.315	1	30		HIEFRN
CCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@@H](CC(=O)[O-])O1	ZINC000043328157	717128886	/nfs/dbraw/zinc/12/88/86/717128886.db2.gz	QUNFMKOUBKXILS-NHCUHLMSSA-O	0	0	413.623	4.122	1	30		HIEFRN
CCCCCCCCCCCCCC(=O)NC[C@H]1C[N+](C)(C)C[C@H](CC(=O)[O-])O1	ZINC000043845885	717129536	/nfs/dbraw/zinc/12/95/36/717129536.db2.gz	QUNFMKOUBKXILS-SFTDATJTSA-O	0	0	413.623	4.122	1	30		HIEFRN
C[C@H]1OC2=C(C(=O)[C@@H]1C)[C@H]1OC(=O)C=C(c3ccccc3)[C@H]1C1=C2C=CC(C)(C)O1	ZINC000095912350	291267824	/nfs/dbraw/zinc/26/78/24/291267824.db2.gz	AURANRRSUJGVOJ-XSKHLFCKSA-N	0	0	404.462	4.122	1	30	biogenic,in-vitro	HIEFRN
CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1	ZINC000029044250	581096109	/nfs/dbraw/zinc/09/61/09/581096109.db2.gz	GGPWWEAGMSDXFA-YCPBAFNGSA-N	0	0	401.829	4.154	1	30		HIEFRN
COc1cc(Nc2ncc3ccn(-c4cccc(CC#N)c4)c3n2)cc(OC)c1OC	ZINC000036348847	581100279	/nfs/dbraw/zinc/10/02/79/581100279.db2.gz	LPQTYKOOCPZADK-UHFFFAOYSA-N	0	0	415.453	4.256	1	30		HIEFRN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@H]1CCC[C@H]([C@@H]2C[C@H](O)C=CO2)C1	ZINC000085544838	291260764	/nfs/dbraw/zinc/26/07/64/291260764.db2.gz	BAUZZPLVKFJRAA-YQHYBWOCSA-N	0	0	413.602	4.227	1	30	biogenic,in-vitro	HIEFRN
C/C=C\CC[C@@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000095099581	291260777	/nfs/dbraw/zinc/26/07/77/291260777.db2.gz	CTZHAVGBLACXEB-CAKBTNLISA-N	0	0	402.531	4.475	1	30	biogenic,in-vitro	HIEFRN
C[C@H]1OC2=C(C(=O)[C@H]1C)[C@H]1OC(=O)C=C(c3ccccc3)[C@H]1C1=C2C=CC(C)(C)O1	ZINC000095912351	291267511	/nfs/dbraw/zinc/26/75/11/291267511.db2.gz	AURANRRSUJGVOJ-FEQIZKMYSA-N	0	0	404.462	4.122	1	30	biogenic,in-vitro	HIEFRN