smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c(C)[nH]c3ccccc32)cc1	ZINC000025195094	563020443	/nfs/dbraw/zinc/02/04/43/563020443.db2.gz	VEZYXSZHBCPZGV-OYKKKHCWSA-N	0	2	479.518	4.640	1	30		JJEFLN
N#Cc1ccc(CN(C(=O)c2ccncc2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1	ZINC000034249171	563112701	/nfs/dbraw/zinc/11/27/01/563112701.db2.gz	UUTVPZFWWRDNSL-UHFFFAOYSA-N	0	2	486.397	4.569	1	30		JJEFLN
Cc1[nH]n(C(C)C)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000040950495	563159415	/nfs/dbraw/zinc/15/94/15/563159415.db2.gz	QLFRHAHRESFSML-QHCPKHFHSA-N	0	2	461.484	4.556	1	30		JJEFLN
COc1cccc(-c2cc(C(=O)[O-])ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1	ZINC000013559197	562974682	/nfs/dbraw/zinc/97/46/82/562974682.db2.gz	MZCYDGZFCYOBCQ-SANMLTNESA-N	0	2	453.498	4.972	1	30		JJEFLN
C/C(=N\O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl	ZINC000013560328	562975370	/nfs/dbraw/zinc/97/53/70/562975370.db2.gz	LPTIMJISNYKXKZ-SSDVNMTOSA-N	0	2	482.971	4.566	1	30		JJEFLN
COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O	ZINC000017723208	563014265	/nfs/dbraw/zinc/01/42/65/563014265.db2.gz	AUSHKZQFDAGORY-WGOQTCKBSA-N	0	2	476.558	4.755	1	30		JJEFLN
COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=CC1C(=O)N(c2ccccc2)N=C1C	ZINC000017723208	563014267	/nfs/dbraw/zinc/01/42/67/563014267.db2.gz	AUSHKZQFDAGORY-WGOQTCKBSA-N	0	2	476.558	4.755	1	30		JJEFLN
CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1	ZINC000028710465	563076247	/nfs/dbraw/zinc/07/62/47/563076247.db2.gz	UNVUFLCCQAWSRO-UHFFFAOYSA-N	0	2	486.344	4.532	1	30		JJEFLN
CCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3nc(=O)o[nH]3)cc2)C(=O)C1	ZINC000049784798	563203723	/nfs/dbraw/zinc/20/37/23/563203723.db2.gz	HJJOKQOHNJVJFG-UHFFFAOYSA-N	0	2	484.641	4.902	1	30		JJEFLN
C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3O)oc12	ZINC000033832173	291532442	/nfs/dbraw/zinc/53/24/42/291532442.db2.gz	XHKJFVBDJVBISC-OAHLLOKOSA-N	0	2	454.519	4.871	1	30	biogenic,in-vitro	JJEFLN
CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)[C@@H](O)C1=O	ZINC000085631600	560067734	/nfs/dbraw/zinc/06/77/34/560067734.db2.gz	KMAXAXAAOSGBFU-XZFDQLJLSA-N	0	2	462.586	4.958	1	30	biogenic,in-vitro	JJEFLN
CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)C(O)C1=O	ZINC000085631600	560067736	/nfs/dbraw/zinc/06/77/36/560067736.db2.gz	KMAXAXAAOSGBFU-XZFDQLJLSA-N	0	2	462.586	4.958	1	30	biogenic,in-vitro	JJEFLN
CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1cccc3ccccc31)CCCC2	ZINC000028565371	563069434	/nfs/dbraw/zinc/06/94/34/563069434.db2.gz	OYWJXXBCCOYYDV-UHFFFAOYSA-N	0	2	458.561	4.672	1	30		JJEFLN
CC(C)C(=O)N(Cc1ccc(C#N)cc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1	ZINC000036184785	563123726	/nfs/dbraw/zinc/12/37/26/563123726.db2.gz	NOGSFGMZDTYZTJ-UHFFFAOYSA-N	0	2	451.392	4.516	1	30		JJEFLN
CC(C)=CCc1cc(C(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c(O)cc1OC(C)=O	ZINC000040874562	563152018	/nfs/dbraw/zinc/15/20/18/563152018.db2.gz	OSMAHDXNHPCYBB-JXMROGBWSA-N	0	2	466.486	4.573	1	30		JJEFLN
O=C(C=Cc1cccc2ccn(Cc3ccc4c(c3)OCO4)c21)NS(=O)(=O)c1cccs1	ZINC000045253273	563182078	/nfs/dbraw/zinc/18/20/78/563182078.db2.gz	DKRMVIMIBYWMCW-VQHVLOKHSA-N	0	2	466.540	4.838	1	30		JJEFLN
CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br	ZINC000028710463	563076218	/nfs/dbraw/zinc/07/62/18/563076218.db2.gz	CGSNLKLIQANFQB-UHFFFAOYSA-N	0	2	486.344	4.532	1	30		JJEFLN
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(O)=NS(=O)(=O)c3ccccc3Cl)c2c1	ZINC000029041492	563091762	/nfs/dbraw/zinc/09/17/62/563091762.db2.gz	DIHOHCOABOMUCZ-UHFFFAOYSA-N	0	2	496.951	4.934	1	30		JJEFLN
CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3cc(F)c(NS(C)(=O)=O)c(C#N)c3)ccc21	ZINC000040880620	563152918	/nfs/dbraw/zinc/15/29/18/563152918.db2.gz	OBYNSUOEFOEMDU-UHFFFAOYSA-N	0	2	485.625	4.667	1	30		JJEFLN
CCCCCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1	ZINC000043531601	563170292	/nfs/dbraw/zinc/17/02/92/563170292.db2.gz	YDGRCPPTKAIXMZ-UHFFFAOYSA-N	0	2	454.593	4.892	1	30		JJEFLN
CCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3nc(=O)o[nH]3)cc2)CC1=O	ZINC000049784027	563203672	/nfs/dbraw/zinc/20/36/72/563203672.db2.gz	DSTUTXCSUUHXED-UHFFFAOYSA-N	0	2	484.641	4.902	1	30		JJEFLN
CC(C)OP(=O)(OC(C)C)/C(I)=N/Nc1ccc([N+](=O)[O-])cc1	ZINC000005842446	562935518	/nfs/dbraw/zinc/93/55/18/562935518.db2.gz	VVNVYPJCGGFPJG-DTQAZKPQSA-N	0	2	455.189	4.756	1	30		JJEFLN
C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OC)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000034108729	563112192	/nfs/dbraw/zinc/11/21/92/563112192.db2.gz	RUQKGZDUIMYAIL-AWLOPIQPSA-N	0	2	497.632	4.925	1	30		JJEFLN
O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO	ZINC000040428670	563143173	/nfs/dbraw/zinc/14/31/73/563143173.db2.gz	IKGFSNOPTDDJGY-VQHVLOKHSA-N	0	2	463.544	4.781	1	30		JJEFLN
COc1cccc(-c2cc(C(=O)[O-])ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1	ZINC000013559198	562974697	/nfs/dbraw/zinc/97/46/97/562974697.db2.gz	MZCYDGZFCYOBCQ-AREMUKBSSA-N	0	2	453.498	4.972	1	30		JJEFLN
O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(NC(O)=NS(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000028712208	563076868	/nfs/dbraw/zinc/07/68/68/563076868.db2.gz	KTDTVCCVXPRGOZ-QQDOKKFESA-N	0	2	484.917	4.680	1	30		JJEFLN
Cc1[nH]n(C(C)C)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000040950497	563159399	/nfs/dbraw/zinc/15/93/99/563159399.db2.gz	QLFRHAHRESFSML-HSZRJFAPSA-N	0	2	461.484	4.556	1	30		JJEFLN
Cn1cncc1[C@@H](OCc1[nH]c(=O)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1	ZINC000011687765	562957457	/nfs/dbraw/zinc/95/74/57/562957457.db2.gz	HYDRIOWWHJJSSW-DEOSSOPVSA-N	0	2	455.905	4.891	1	30		JJEFLN
CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OCCC)cc1	ZINC000028710504	563076268	/nfs/dbraw/zinc/07/62/68/563076268.db2.gz	JVHVEYUJXYFGMB-UHFFFAOYSA-N	0	2	465.528	4.558	1	30		JJEFLN
CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	ZINC000049708619	563203210	/nfs/dbraw/zinc/20/32/10/563203210.db2.gz	ODCXCMRWQVFWPN-UHFFFAOYSA-N	0	2	471.573	4.573	1	30		JJEFLN
Cn1cncc1[C@H](OCc1[nH]c(=O)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1	ZINC000000595088	562918297	/nfs/dbraw/zinc/91/82/97/562918297.db2.gz	HYDRIOWWHJJSSW-XMMPIXPASA-N	0	2	455.905	4.891	1	30		JJEFLN
O=c1c2ccccc2oc(-c2ccccc2)c1S(=O)(=O)N=C(O)Nc1ccc(Cl)cc1	ZINC000001644387	562922200	/nfs/dbraw/zinc/92/22/00/562922200.db2.gz	OYZZTVVOUDYJOP-UHFFFAOYSA-N	0	2	454.891	4.828	1	30		JJEFLN
CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCC2	ZINC000027410019	563043503	/nfs/dbraw/zinc/04/35/03/563043503.db2.gz	MZBJXKMJVLOTIB-OAQYLSRUSA-N	0	2	478.570	4.829	1	30		JJEFLN
COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O	ZINC000008686588	562952896	/nfs/dbraw/zinc/95/28/96/562952896.db2.gz	DFJCBKXYTLAXDM-WGOQTCKBSA-N	0	2	476.558	4.755	1	30		JJEFLN
COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C	ZINC000008686588	562952897	/nfs/dbraw/zinc/95/28/97/562952897.db2.gz	DFJCBKXYTLAXDM-WGOQTCKBSA-N	0	2	476.558	4.755	1	30		JJEFLN
Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(C(=O)C=Cc3ccc(F)cc3F)cc2)cc1	ZINC000028712222	563076848	/nfs/dbraw/zinc/07/68/48/563076848.db2.gz	LRXVEVNMLUJBTD-NTUHNPAUSA-N	0	2	456.470	4.884	1	30		JJEFLN
CCCCCCCCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	ZINC000049709458	563203234	/nfs/dbraw/zinc/20/32/34/563203234.db2.gz	BDXWWVNMSRFLLU-UHFFFAOYSA-N	0	2	487.572	4.793	1	30		JJEFLN
N#Cc1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1	ZINC000053295100	563205618	/nfs/dbraw/zinc/20/56/18/563205618.db2.gz	BKRGCNBSJMTXDH-UHFFFAOYSA-N	0	2	455.710	4.902	1	30		JJEFLN
C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1oc(-c1ccc(O)cc1O)c(O)c2=O	ZINC000070454328	291532493	/nfs/dbraw/zinc/53/24/93/291532493.db2.gz	DFWXCFRJHQTPPZ-CQSZACIVSA-N	0	2	470.518	4.577	1	30	biogenic,in-vitro	JJEFLN
O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1	ZINC000018246081	563014660	/nfs/dbraw/zinc/01/46/60/563014660.db2.gz	CZVQZVXLUOAFKN-SDZWUPGVSA-N	0	2	450.951	4.896	1	30		JJEFLN
O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1	ZINC000018246081	563014661	/nfs/dbraw/zinc/01/46/61/563014661.db2.gz	CZVQZVXLUOAFKN-SDZWUPGVSA-N	0	2	450.951	4.896	1	30		JJEFLN
C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	ZINC000013558170	562974209	/nfs/dbraw/zinc/97/42/09/562974209.db2.gz	DVMBNPOSMGUJIO-VGOFMYFVSA-N	0	2	498.379	4.701	1	30		JJEFLN
CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(C)c1	ZINC000028710514	563076233	/nfs/dbraw/zinc/07/62/33/563076233.db2.gz	RZRVLWVDEUKRED-UHFFFAOYSA-N	0	2	455.920	4.731	1	30		JJEFLN
CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	ZINC000049694859	563203196	/nfs/dbraw/zinc/20/31/96/563203196.db2.gz	SFYUTWWSUHXVSI-UHFFFAOYSA-N	0	2	485.600	4.963	1	30		JJEFLN
CCCCCC=C(c1cc(Cl)c(O)c(C(=O)NO)c1)c1cc(Cl)c(O)c(C(=O)NO)c1	ZINC000005729373	562934645	/nfs/dbraw/zinc/93/46/45/562934645.db2.gz	BAWZYPZGXYOSON-UHFFFAOYSA-N	0	2	469.321	4.655	1	30		JJEFLN
O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1	ZINC000018246079	563014602	/nfs/dbraw/zinc/01/46/02/563014602.db2.gz	CZVQZVXLUOAFKN-XSMOSBQLSA-N	0	2	450.951	4.896	1	30		JJEFLN
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1	ZINC000018246079	563014605	/nfs/dbraw/zinc/01/46/05/563014605.db2.gz	CZVQZVXLUOAFKN-XSMOSBQLSA-N	0	2	450.951	4.896	1	30		JJEFLN
CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCC2	ZINC000027410015	563043506	/nfs/dbraw/zinc/04/35/06/563043506.db2.gz	MZBJXKMJVLOTIB-NRFANRHFSA-N	0	2	478.570	4.829	1	30		JJEFLN
CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1	ZINC000028710469	563076168	/nfs/dbraw/zinc/07/61/68/563076168.db2.gz	CXCPDVXKCNGNCA-UHFFFAOYSA-N	0	2	486.344	4.532	1	30		JJEFLN
C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(O)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000045320025	563187901	/nfs/dbraw/zinc/18/79/01/563187901.db2.gz	WCSLWLXHOXMSMA-BGRQNGEGSA-N	0	2	483.605	4.622	1	30		JJEFLN
CC(C)Cc1cc(-c2ccc(Cn3cc[nH+]c3)cc2)c(S(=O)(=O)[N-]C(=O)OC(C)C)s1	ZINC000001486123	562920136	/nfs/dbraw/zinc/92/01/36/562920136.db2.gz	LIBZHQJJLOPSQZ-UHFFFAOYSA-N	0	2	461.609	4.886	1	30		JJEFLN
C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OC)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000034108733	563112155	/nfs/dbraw/zinc/11/21/55/563112155.db2.gz	RUQKGZDUIMYAIL-CZJOGIJPSA-N	0	2	497.632	4.925	1	30		JJEFLN
CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3nc(=O)o[nH]3)cc2)C(=O)C1=O	ZINC000049784129	563203668	/nfs/dbraw/zinc/20/36/68/563203668.db2.gz	JNVXMJNPLYZEAK-UHFFFAOYSA-N	0	2	484.641	4.902	1	30		JJEFLN