smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#Cc1cc(Cl)cc2c1O[C@@H](C(F)(F)F)C(C(=O)[O-])=C2	ZINC000064549854	184299757	/nfs/dbraw/zinc/29/97/57/184299757.db2.gz	XMCZSZINGQZRAJ-LLVKDONJSA-N	-1	0	302.635	3.113	1	30		DGEFRM
C#Cc1ccc2c([O-])c([C@@H](C(C)=O)c3ccccc3)c(=O)oc2c1	ZINC000013809302	181899747	/nfs/dbraw/zinc/89/97/47/181899747.db2.gz	JPKBBJYSWGOUTM-KRWDZBQOSA-N	-1	0	318.328	3.201	1	30		DGEFRM
Cc1sc(C(=O)Nc2nnn[n-]2)c(OC(C)C)c1C(C)C	ZINC000026284319	182435911	/nfs/dbraw/zinc/43/59/11/182435911.db2.gz	FUXPLKQILAWTHU-UHFFFAOYSA-N	-1	0	309.395	3.117	1	30		DGEFRM
COc1ccc(-c2nc(NC3CCCCC3)[n-]c(=O)c2C#N)cc1	ZINC000003649600	181043519	/nfs/dbraw/zinc/04/35/19/181043519.db2.gz	IQJSVLNFZCYRKK-UHFFFAOYSA-N	-1	0	324.384	3.062	1	30		DGEFRM
COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)[O-])s2)c1	ZINC000045375268	183502704	/nfs/dbraw/zinc/50/27/04/183502704.db2.gz	KYWSCLHRGGRILQ-GQCTYLIASA-N	-1	0	318.350	3.360	1	30		DGEFRM
Cc1cccc(N=Nc2c([O-])c3ccc([N+](=O)[O-])cc3[nH]c2=O)c1	ZINC000096910605	185390967	/nfs/dbraw/zinc/39/09/67/185390967.db2.gz	SJZQLJGMNBXIHT-RGEXLXHISA-N	-1	0	324.296	3.156	1	30		DGEFRM
Cc1ccc(-c2nc(Nc3ccc(F)cc3)[n-]c(=O)c2C#N)cc1	ZINC000003649626	181043727	/nfs/dbraw/zinc/04/37/27/181043727.db2.gz	JXCRAAVNRFXKOI-UHFFFAOYSA-N	-1	0	320.327	3.500	1	30		DGEFRM
N#C[C@@H](C(=N/[O-])/C(=N\O)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000005722419	181276925	/nfs/dbraw/zinc/27/69/25/181276925.db2.gz	QMGCWINKDOTCDD-XLVJHWBOSA-N	-1	0	318.336	3.262	1	30		DGEFRM
Cc1ccc(-c2nc(NC3CCCCC3)[n-]c(=O)c2C#N)cc1	ZINC000003649646	181043615	/nfs/dbraw/zinc/04/36/15/181043615.db2.gz	QBXCXPSTSKUJFA-UHFFFAOYSA-N	-1	0	308.385	3.362	1	30		DGEFRM
O=C1Cc2cc(-c3csc4ccccc43)ccc2C(=O)N1[O-]	ZINC000073200052	191292032	/nfs/dbraw/zinc/29/20/32/191292032.db2.gz	PLQOYBYORNVUBQ-UHFFFAOYSA-N	-1	0	309.346	3.482	1	30		DGEFRM
CC1(C)C(=O)C(C(=O)C=Cc2ccccc2)=C([O-])C(C)(C)C1=O	ZINC000101020456	193806582	/nfs/dbraw/zinc/80/65/82/193806582.db2.gz	PEHSOPDLJGYVAH-ZHACJKMWSA-N	-1	0	312.365	3.285	1	30		DGEFRM
CC(C)=CC[C@@H](C)C1=C([O-])C(=O)c2c(O)ccc(O)c2C1=O	ZINC000033833713	560087938	/nfs/dbraw/zinc/08/79/38/560087938.db2.gz	PHTGVPBJVHRZJY-SECBINFHSA-N	-1	0	302.326	3.281	1	30	biogenic,in-vitro	DGEFRM
N#Cc1c(=O)[n-]c(NC2CCCCC2)nc1-c1ccc(F)cc1	ZINC000003649670	181043500	/nfs/dbraw/zinc/04/35/00/181043500.db2.gz	HUDSMKLNIBYSTH-UHFFFAOYSA-N	-1	0	312.348	3.192	1	30		DGEFRM
COc1cccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2[O-])c1	ZINC000058574936	184123074	/nfs/dbraw/zinc/12/30/74/184123074.db2.gz	QCFHNSAWNREKOX-SOFGYWHQSA-N	-1	0	311.337	3.255	1	30		DGEFRM
O=C([O-])c1c(O)cccc1/C=N/OCc1ccc(Cl)cc1	ZINC000006091706	181311910	/nfs/dbraw/zinc/31/19/10/181311910.db2.gz	CNKBWKDFEFBOLG-CAOOACKPSA-N	-1	0	305.717	3.295	1	30		DGEFRM
CC(C)(C)c1cccc2c(C3C(=O)C(=O)C=C([O-])C3=O)c[nH]c21	ZINC000100835873	193804640	/nfs/dbraw/zinc/80/46/40/193804640.db2.gz	PYEOTTIRNWCRHH-UHFFFAOYSA-N	-1	0	311.337	3.328	1	30		DGEFRM
Cc1ccc(N=Nc2c([O-])c3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000096910636	185391065	/nfs/dbraw/zinc/39/10/65/185391065.db2.gz	MZKXWFIASFHZDL-RGEXLXHISA-N	-1	0	324.296	3.156	1	30		DGEFRM
CC(=O)/C(C)=C/c1ccc(OCC(=O)[O-])c(Cl)c1Cl	ZINC000169341496	197744394	/nfs/dbraw/zinc/74/43/94/197744394.db2.gz	VTQBXIMFUOCHDX-FNORWQNLSA-N	-1	0	303.141	3.449	1	30		DGEFRM
O=C([O-])COc1ccc(Cl)cc1C#Cc1ccc(F)cc1F	ZINC000073196054	191290023	/nfs/dbraw/zinc/29/00/23/191290023.db2.gz	AAZUUYGQYHHBPC-UHFFFAOYSA-N	-1	0	322.694	3.481	1	30		DGEFRM
O=C([O-])COc1cc(F)ccc1C#Cc1ccccc1Cl	ZINC000073196947	191290592	/nfs/dbraw/zinc/29/05/92/191290592.db2.gz	NAYYZZVCEYBOAM-UHFFFAOYSA-N	-1	0	304.704	3.342	1	30		DGEFRM
CCC[C@]12Cc3cc(OCC(=O)[O-])ccc3C1=CC(=O)CC2	ZINC000027977344	182501746	/nfs/dbraw/zinc/50/17/46/182501746.db2.gz	QMZMBBYOBUJHNO-SFHVURJKSA-N	-1	0	300.354	3.239	1	30		DGEFRM
O=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1[O-]	ZINC000040424205	183065319	/nfs/dbraw/zinc/06/53/19/183065319.db2.gz	MSODGEXJJSNTQN-UHFFFAOYSA-N	-1	0	321.254	3.287	1	30		DGEFRM
CCCCCCCCCCCC[C@H](O)COS(=O)(=O)[O-]	ZINC000059682252	184140272	/nfs/dbraw/zinc/14/02/72/184140272.db2.gz	KQJUIMRUEUFIFQ-AWEZNQCLSA-N	-1	0	310.456	3.478	1	30		DGEFRM
COc1cccc(C=CC(=O)c2c([O-])c3ccccc3[nH]c2=O)c1	ZINC000096938800	185393102	/nfs/dbraw/zinc/39/31/02/185393102.db2.gz	YOOYKPPOKUAQJC-MDZDMXLPSA-N	-1	0	321.332	3.138	1	30		DGEFRM
Cc1cccc(N=Nc2c([O-])c3ccc(Cl)cc3[nH]c2=O)c1	ZINC000072176569	191070710	/nfs/dbraw/zinc/07/07/10/191070710.db2.gz	KSQXSWAUXJHBOK-ZHZULCJRSA-N	-1	0	313.744	3.251	1	30		DGEFRM
CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21	ZINC000026401707	182440568	/nfs/dbraw/zinc/44/05/68/182440568.db2.gz	FRCJKSNXURVRRW-UHFFFAOYSA-N	-1	0	319.360	3.404	1	30		DGEFRM
C#Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)[O-])=C2	ZINC000064549853	184299837	/nfs/dbraw/zinc/29/98/37/184299837.db2.gz	XMCZSZINGQZRAJ-NSHDSACASA-N	-1	0	302.635	3.113	1	30		DGEFRM
CC1(C)C(=O)C(=C([O-])C=Cc2ccccc2)C(=O)C(C)(C)C1=O	ZINC000103549612	560052138	/nfs/dbraw/zinc/05/21/38/560052138.db2.gz	JICCGTOBCJJQOJ-ZHACJKMWSA-N	-1	0	312.365	3.285	1	30	biogenic,in-vitro	DGEFRM
COc1ccccc1/C(=N\OCCC(=O)[O-])c1cccs1	ZINC000001650147	180883923	/nfs/dbraw/zinc/88/39/23/180883923.db2.gz	WFFUZDZJDDPFBI-FOCLMDBBSA-N	-1	0	305.355	3.000	1	30		DGEFRM
Cc1ccc(-c2nc(NCc3ccccc3)[n-]c(=O)c2C#N)cc1	ZINC000003649641	181043512	/nfs/dbraw/zinc/04/35/12/181043512.db2.gz	WQQTWSGLAJDBTN-UHFFFAOYSA-N	-1	0	316.364	3.229	1	30		DGEFRM
CC(C)=CCC/C(C)=C/C[C@]1(CC(=O)[O-])C[C@H](O)C=CC1=O	ZINC000015120569	560228579	/nfs/dbraw/zinc/22/85/79/560228579.db2.gz	FYHIFNANGZTAMJ-ATRPVMHDSA-N	-1	0	306.402	3.420	1	30	biogenic,in-vitro	DGEFRM
N#Cc1cccc(OCCCc2c([O-])c3ccccc3oc2=O)c1	ZINC000013738204	181886941	/nfs/dbraw/zinc/88/69/41/181886941.db2.gz	ZLSNKTCBGPUFEX-UHFFFAOYSA-N	-1	0	321.332	3.382	1	30		DGEFRM
C#Cc1ccc2oc(=O)c([C@@H](C(C)=O)c3ccccc3)c([O-])c2c1	ZINC000013809298	181899934	/nfs/dbraw/zinc/89/99/34/181899934.db2.gz	ANQUNFGHLMJAQW-KRWDZBQOSA-N	-1	0	318.328	3.201	1	30		DGEFRM
CC(C)(C)CCOC(=O)c1ccc(C#CCCC(=O)[O-])cc1	ZINC000066066050	184386241	/nfs/dbraw/zinc/38/62/41/184386241.db2.gz	FABMTKINZZUCQP-UHFFFAOYSA-N	-1	0	302.370	3.496	1	30		DGEFRM
O=C([O-])c1cccc(N=C2NC(=O)C(=Cc3cccs3)N2)c1	ZINC000058978376	526387523	/nfs/dbraw/zinc/38/75/23/526387523.db2.gz	QCLSBPBEOQZEGI-WQLSENKSSA-N	-1	0	313.338	3.035	1	30		DGEFRM
N#CCc1cccc(C#Cc2ccc(CCC(=O)[O-])c(F)c2)c1	ZINC000096270386	193608012	/nfs/dbraw/zinc/60/80/12/193608012.db2.gz	NULHTRXWWDYHMK-UHFFFAOYSA-N	-1	0	307.324	3.309	1	30		DGEFRM
Cc1cc2c(n1-c1ccccc1)CCc1cc(C#N)c(=O)[n-]c1-2	ZINC000026668875	182449766	/nfs/dbraw/zinc/44/97/66/182449766.db2.gz	IIMIDGLWGZKPTK-UHFFFAOYSA-N	-1	0	301.349	3.111	1	30		DGEFRM
O=C([O-])COc1ccc(/C=C2\CCC2=O)c(Cl)c1Cl	ZINC000169341492	197744499	/nfs/dbraw/zinc/74/44/99/197744499.db2.gz	IDADPUSQBUOZFP-FNORWQNLSA-N	-1	0	301.125	3.203	1	30		DGEFRM
O=C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C(=O)N1[O-]	ZINC000073198110	191291637	/nfs/dbraw/zinc/29/16/37/191291637.db2.gz	BKSKXZSEXYDELD-UHFFFAOYSA-N	-1	0	321.254	3.287	1	30		DGEFRM
CO/N=C1\C[C@H]2[C@@](C)(C(=O)[O-])CCC[C@]2(C)c2cc(O)ccc21	ZINC000064559292	184299539	/nfs/dbraw/zinc/29/95/39/184299539.db2.gz	QRSPYVPCJVVIJC-NUWXJVFMSA-N	-1	0	317.385	3.295	1	30		DGEFRM
O=c1oc2ccc3ccccc3c2c([O-])c1N=Nc1ccccc1	ZINC000072176983	191071101	/nfs/dbraw/zinc/07/11/01/191071101.db2.gz	ZPPGHKNHHOJOQR-FXBPSFAMSA-N	-1	0	316.316	3.410	1	30		DGEFRM
N#Cc1c(=O)[n-]c(OCc2ccccc2Cl)c2c1CCCC2	ZINC000073168278	191288238	/nfs/dbraw/zinc/28/82/38/191288238.db2.gz	BSXRDUGIALKIDA-UHFFFAOYSA-N	-1	0	314.772	3.358	1	30		DGEFRM
N#Cc1c(=O)[n-]c(NCc2ccccc2)nc1-c1ccc(F)cc1	ZINC000003649664	181043444	/nfs/dbraw/zinc/04/34/44/181043444.db2.gz	HSBKNINAZIKDOL-UHFFFAOYSA-N	-1	0	320.327	3.060	1	30		DGEFRM
N#Cc1ccc(OCC(=O)[O-])c(C#Cc2ccccc2Cl)c1	ZINC000073165534	191288075	/nfs/dbraw/zinc/28/80/75/191288075.db2.gz	SFDSADNCCNBSRH-UHFFFAOYSA-N	-1	0	311.724	3.075	1	30		DGEFRM
CCCCCC/C(Cn1ccnc1)=N/OCCCCC(=O)[O-]	ZINC000013738887	181887420	/nfs/dbraw/zinc/88/74/20/181887420.db2.gz	OJEWBVIQOKRDGN-SDXDJHTJSA-N	-1	0	309.410	3.481	1	30		DGEFRM
CC1=C(C)C(=O)C([C@H](CCC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000044182491	183397847	/nfs/dbraw/zinc/39/78/47/183397847.db2.gz	IEOKLJBYLSATGL-OAHLLOKOSA-N	-1	0	312.365	3.440	1	30		DGEFRM
N#CCOc1cccc(C#Cc2ccc(CCC(=O)[O-])cc2)c1	ZINC000095597714	185382362	/nfs/dbraw/zinc/38/23/62/185382362.db2.gz	NOGYLTRRRYOVCP-UHFFFAOYSA-N	-1	0	305.333	3.006	1	30		DGEFRM
O=C1Cc2ccc(-c3ccc(F)c(Cl)c3)cc2C(=O)N1[O-]	ZINC000073389674	191311309	/nfs/dbraw/zinc/31/13/09/191311309.db2.gz	YUPHPGOQZMNKCP-UHFFFAOYSA-N	-1	0	305.692	3.060	1	30		DGEFRM
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)cc1CN(C)C	ZINC000040836334	183140392	/nfs/dbraw/zinc/14/03/92/183140392.db2.gz	BOPGYZDMAGFGJF-MDZDMXLPSA-N	-1	0	311.381	3.359	1	30		DGEFRM
Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\[O-])c1O	ZINC000018188627	257211715	/nfs/dbraw/zinc/21/17/15/257211715.db2.gz	XBDDCKSTOLCWJB-SILNSSARSA-N	-1	0	308.337	3.375	1	30		DGEFRM
Cn1c2scc(-c3ccc(Cl)cc3)c2c([O-])c(C#N)c1=O	ZINC000028819372	182540498	/nfs/dbraw/zinc/54/04/98/182540498.db2.gz	IJHWGHOVPZRMLY-UHFFFAOYSA-N	-1	0	316.769	3.498	1	30		DGEFRM
CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2[O-])cc1OC	ZINC000096914998	185391224	/nfs/dbraw/zinc/39/12/24/185391224.db2.gz	PWTLCWAMVGUHJT-XBXARRHUSA-N	-1	0	313.353	3.278	1	30		DGEFRM
CCC[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1F	ZINC000013586496	181865515	/nfs/dbraw/zinc/86/55/15/181865515.db2.gz	XPRHNEYVMCFUIS-KRWDZBQOSA-N	-1	0	316.332	3.221	1	30		DGEFRM
C=C(C(=O)[O-])C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@]21C	ZINC000096901100	185390372	/nfs/dbraw/zinc/39/03/72/185390372.db2.gz	RGAYCSMWAMNOSF-UDZVACPMSA-N	-1	0	304.386	3.152	1	30		DGEFRM
O=S(=O)([O-])Oc1ccccc1/N=C/c1c[nH]c2ccccc12	ZINC000040390940	183060108	/nfs/dbraw/zinc/06/01/08/183060108.db2.gz	CQVUUWXNVFQZEO-LICLKQGHSA-N	-1	0	316.338	3.100	1	30		DGEFRM
C=CCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)[O-])s1	ZINC000004932677	181174856	/nfs/dbraw/zinc/17/48/56/181174856.db2.gz	DQCWUWZOSBWFQA-UHFFFAOYSA-N	-1	0	318.398	3.434	1	30		DGEFRM
CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000013586495	181865715	/nfs/dbraw/zinc/86/57/15/181865715.db2.gz	JXZYSNWHGBGZAI-GOSISDBHSA-N	-1	0	312.369	3.391	1	30		DGEFRM
N#C[C@H](C(=N/[O-])/C(=N\O)[C@@H](C#N)c1ccccc1)c1ccccc1	ZINC000018045404	182090465	/nfs/dbraw/zinc/09/04/65/182090465.db2.gz	QMGCWINKDOTCDD-DVSXNEONSA-N	-1	0	318.336	3.262	1	30		DGEFRM
Cc1cccc(N=Nc2c([O-])c3cccc([N+](=O)[O-])c3[nH]c2=O)c1	ZINC000072175506	191070329	/nfs/dbraw/zinc/07/03/29/191070329.db2.gz	TUFXRRNPBVNRAX-RGEXLXHISA-N	-1	0	324.296	3.156	1	30		DGEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)NO)c(Cl)c1Cl	ZINC000040936285	183149137	/nfs/dbraw/zinc/14/91/37/183149137.db2.gz	VPQQUQJVPAFIOQ-UHFFFAOYSA-N	-1	0	318.156	3.027	1	30		DGEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(C)nc2Cl)cc1	ZINC000073197404	191291447	/nfs/dbraw/zinc/29/14/47/191291447.db2.gz	HYSDNMWSBYIISH-UHFFFAOYSA-N	-1	0	324.789	3.045	1	30		DGEFRM
C#CC(C)(C)Oc1cc(O)c2c(c1)n(C)c1ccccc1c2=O	ZINC000005733024	181278787	/nfs/dbraw/zinc/27/87/87/181278787.db2.gz	PIGHZUGIELAGHO-UHFFFAOYSA-N	-1	0	307.349	3.188	1	30		DGEFRM
CCn1c(C=NNc2ccc(C(=O)[O-])cc2)nc2ccccc21	ZINC000015974307	182026911	/nfs/dbraw/zinc/02/69/11/182026911.db2.gz	FLHKFUVOYSTEDS-WQRHYEAKSA-N	-1	0	308.341	3.200	1	30		DGEFRM
N#Cc1ccc2[nH]c3c(c2c1)CCc1cc(C(=O)[O-])c(O)cc1-3	ZINC000040949930	183150944	/nfs/dbraw/zinc/15/09/44/183150944.db2.gz	UOGGLOWBPARNFY-UHFFFAOYSA-N	-1	0	304.305	3.209	1	30		DGEFRM
CCCCCCCCCCCC[C@@H](O)COS(=O)(=O)[O-]	ZINC000059682254	184140093	/nfs/dbraw/zinc/14/00/93/184140093.db2.gz	KQJUIMRUEUFIFQ-CQSZACIVSA-N	-1	0	310.456	3.478	1	30		DGEFRM