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]1CCCCN1C(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000009559579	555355088	/nfs/dbraw/zinc/35/50/88/555355088.db2.gz	MHBFPZZVOZDJEJ-HOCLYGCPSA-N	-1	3	471.442	3.801	10	0		JHAEHM
CN1OC[C@@H](S(=O)(=O)[N-]CCc2ccccc2)[C@@H]1c1cccc(OCc2ccccc2)c1	ZINC000034738957	569654654	/nfs/dbraw/zinc/65/46/54/569654654.db2.gz	JSALALJHNGLYLK-RPBOFIJWSA-N	-1	3	452.576	3.714	10	0		JHAEHM
CCOCCOc1nc(-c2ccco2)n(-c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)n1	ZINC000037385140	569786119	/nfs/dbraw/zinc/78/61/19/569786119.db2.gz	XXPNWTYSJRIQDV-UHFFFAOYSA-N	-1	3	472.498	3.883	10	0		JHAEHM
COC[C@@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1	ZINC000036207090	522399907	/nfs/dbraw/zinc/39/99/07/522399907.db2.gz	JMSGZCANQVRZIS-KRWDZBQOSA-N	-1	3	453.564	3.871	10	0		JHAEHM
COC(=O)[C@]([N-]S(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C	ZINC000020368273	524006575	/nfs/dbraw/zinc/00/65/75/524006575.db2.gz	PEIZIBNZWUWKPI-MRXNPFEDSA-N	-1	3	475.422	3.748	10	0		JHAEHM
COC(=O)CC/C(C)=C/Cc1c([O-])c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2	ZINC000022062895	555868253	/nfs/dbraw/zinc/86/82/53/555868253.db2.gz	KVUPZJOYMPITMD-VIZOYTHASA-N	-1	3	474.531	3.889	10	0	in-vitro	JHAEHM
CN1OC[C@@H](S(=O)(=O)[N-]CCc2ccccc2)[C@H]1c1cccc(OCc2ccccc2)c1	ZINC000034738956	569654643	/nfs/dbraw/zinc/65/46/43/569654643.db2.gz	JSALALJHNGLYLK-JWQCQUIFSA-N	-1	3	452.576	3.714	10	0		JHAEHM
Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)Nc4ccc(F)cc4F)C2)[n-]c3=O)cc1	ZINC000013150677	562961796	/nfs/dbraw/zinc/96/17/96/562961796.db2.gz	RCKTXSRXXJFEJW-MRXNPFEDSA-N	-1	3	479.491	3.561	10	0		JHAEHM
CC(C)(C)c1nc(N2CCN(CCCSc3nccc(=O)[n-]3)CC2)cc(C(F)(F)F)n1	ZINC000013913223	563004614	/nfs/dbraw/zinc/00/46/14/563004614.db2.gz	KXVAICSRMHXLJN-UHFFFAOYSA-N	-1	3	456.538	3.593	10	0		JHAEHM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccccc2Cl)C[C@H]1C	ZINC000008591572	562942945	/nfs/dbraw/zinc/94/29/45/562942945.db2.gz	GWICPGWJQQUMKG-LLVKDONJSA-N	-1	3	457.777	3.879	10	0		JHAEHM
O=c1[n-]c(Cc2cccc(F)c2)nc2c1CN(S(=O)(=O)c1cc(Cl)ccc1Cl)CC2	ZINC000035819029	569712609	/nfs/dbraw/zinc/71/26/09/569712609.db2.gz	KQLIJOGWJYZMNG-UHFFFAOYSA-N	-1	3	468.337	3.554	10	0		JHAEHM
COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1)C[C@@H](O)COC(C)C	ZINC000036206444	523777362	/nfs/dbraw/zinc/77/73/62/523777362.db2.gz	YVNOKVIZNDIUJW-GOSISDBHSA-N	-1	3	459.612	3.503	10	0		JHAEHM
CCCCc1cc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)cc(CCCC)c1[O-]	ZINC000001543886	194127779	/nfs/dbraw/zinc/12/77/79/194127779.db2.gz	AGOMWLWFWRZLGI-UHFFFAOYSA-N	-1	3	464.566	3.762	10	0		JHAEHM
COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)[N-]C3=NCCS3)C2=O)cc1OC	ZINC000026779767	556261803	/nfs/dbraw/zinc/26/18/03/556261803.db2.gz	NXUREKIKYQSGJW-GHRIWEEISA-N	-1	3	479.649	3.684	10	0		JHAEHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013582974	562975951	/nfs/dbraw/zinc/97/59/51/562975951.db2.gz	CNTMOLDWXSVYKD-LTLWPOLISA-N	-1	3	473.658	3.597	10	0		JHAEHM
CN1OC[C@H](S(=O)(=O)[N-]CCc2ccccc2)[C@H]1c1cccc(OCc2ccccc2)c1	ZINC000245327505	570065287	/nfs/dbraw/zinc/06/52/87/570065287.db2.gz	JSALALJHNGLYLK-LOSJGSFVSA-N	-1	3	452.576	3.714	10	0		JHAEHM
COCCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[n-]1)C[C@@H](O)COC(C)C	ZINC000036205647	523270209	/nfs/dbraw/zinc/27/02/09/523270209.db2.gz	KMCVAYKABAQMKD-LJQANCHMSA-N	-1	3	459.612	3.584	10	0		JHAEHM
CCCOP(=O)(OCCC)[C@@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F	ZINC000020595431	555839003	/nfs/dbraw/zinc/83/90/03/555839003.db2.gz	RSLJYAMWNDJPJI-INIZCTEOSA-N	-1	3	475.422	3.833	10	0		JHAEHM
COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)C3CCCCC3)CC[C@H]2CC(=O)[O-])CC1	ZINC000012481513	524555271	/nfs/dbraw/zinc/55/52/71/524555271.db2.gz	WHYAUAOLSLMNCW-GOTSBHOMSA-N	-1	3	471.642	3.727	10	0	biogenic	JHAEHM
CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C)c(C)c4)ccc3n2)CC1	ZINC000033256365	519860048	/nfs/dbraw/zinc/86/00/48/519860048.db2.gz	ABGDPVKBMGTPFW-UHFFFAOYSA-N	-1	3	482.606	3.883	10	0		JHAEHM
C[C@@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000020154386	555674206	/nfs/dbraw/zinc/67/42/06/555674206.db2.gz	MHBFPZZVOZDJEJ-GDBMZVCRSA-N	-1	3	471.442	3.801	10	0		JHAEHM
CCCCc1cc(C(=O)Nc2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(CCCC)c1[O-]	ZINC000001543887	194127822	/nfs/dbraw/zinc/12/78/22/194127822.db2.gz	REKOYFBNTSUXGM-UHFFFAOYSA-N	-1	3	482.556	3.901	10	0		JHAEHM
O=C([N-]N1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S)c1ccccc1Cl	ZINC000001891507	194152782	/nfs/dbraw/zinc/15/27/82/194152782.db2.gz	AESINOAUHRCWME-BUHFOSPRSA-N	-1	3	494.779	3.971	10	0		JHAEHM
COC[C@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1	ZINC000036207091	522787453	/nfs/dbraw/zinc/78/74/53/522787453.db2.gz	JMSGZCANQVRZIS-QGZVFWFLSA-N	-1	3	453.564	3.871	10	0		JHAEHM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccccc2Cl)C[C@@H]1C	ZINC000008591573	562942927	/nfs/dbraw/zinc/94/29/27/562942927.db2.gz	GWICPGWJQQUMKG-NSHDSACASA-N	-1	3	457.777	3.879	10	0		JHAEHM
COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[n-]1)C[C@@H](O)COCc1ccccc1	ZINC000036205575	523776294	/nfs/dbraw/zinc/77/62/94/523776294.db2.gz	WRPPFNNAPPVAEH-JOCHJYFZSA-N	-1	3	493.629	3.986	10	0		JHAEHM
COCCn1cnc2sc(C(=O)[N-]c3c(F)cc(F)cc3Br)c(C)c2c1=O	ZINC000002924683	194170910	/nfs/dbraw/zinc/17/09/10/194170910.db2.gz	NOZQOSDIHMENFG-UHFFFAOYSA-N	-1	3	458.284	3.706	10	0		JHAEHM
COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1)C[C@H](O)COC(C)C	ZINC000036206443	523777641	/nfs/dbraw/zinc/77/76/41/523777641.db2.gz	YVNOKVIZNDIUJW-SFHVURJKSA-N	-1	3	459.612	3.503	10	0		JHAEHM
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[n-]c1=O	ZINC000019618302	563015192	/nfs/dbraw/zinc/01/51/92/563015192.db2.gz	CAWIBULZMYRUKO-UHFFFAOYSA-N	-1	3	494.935	3.526	10	0		JHAEHM
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCCN3CCCC3)ccc2N2CCCCC2)cc1	ZINC000004001633	194368305	/nfs/dbraw/zinc/36/83/05/194368305.db2.gz	AVRAMRQSBFHWII-UHFFFAOYSA-N	-1	3	470.639	3.612	10	0	aggregator	JHAEHM
COC(=O)[C@@]([N-]S(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C	ZINC000020368271	523826678	/nfs/dbraw/zinc/82/66/78/523826678.db2.gz	PEIZIBNZWUWKPI-INIZCTEOSA-N	-1	3	475.422	3.748	10	0		JHAEHM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccc(Cl)cc2)C[C@H]1C	ZINC000020114125	555651881	/nfs/dbraw/zinc/65/18/81/555651881.db2.gz	RCZDLGXWINSJRO-LLVKDONJSA-N	-1	3	457.777	3.879	10	0		JHAEHM
O=C1[N-]C(=O)[C@@]2(N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ncc(Br)cc12	ZINC000013896718	563004405	/nfs/dbraw/zinc/00/44/05/563004405.db2.gz	MEGQKDLYZJPTTR-MRXNPFEDSA-N	-1	3	456.083	3.573	10	0		JHAEHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(/C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000028368647	563062225	/nfs/dbraw/zinc/06/22/25/563062225.db2.gz	CNTMOLDWXSVYKD-ZUOPOVGWSA-N	-1	3	473.658	3.597	10	0	in-vitro	JHAEHM
O=C([N-]N1C(=O)/C(=C2/c3ccccc3N(Cc3ccccc3)C2=O)SC1=S)c1ccncc1	ZINC000001891874	194152714	/nfs/dbraw/zinc/15/27/14/194152714.db2.gz	NLUQMCXWEPTESY-FMQUCBEESA-N	-1	3	472.551	3.545	10	0		JHAEHM
C[C@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000009559577	555354996	/nfs/dbraw/zinc/35/49/96/555354996.db2.gz	MHBFPZZVOZDJEJ-GOEBONIOSA-N	-1	3	471.442	3.801	10	0		JHAEHM
CN1OC[C@H](S(=O)(=O)[N-]CCc2ccccc2)[C@@H]1c1cccc(OCc2ccccc2)c1	ZINC000105049291	569852567	/nfs/dbraw/zinc/85/25/67/569852567.db2.gz	JSALALJHNGLYLK-DQEYMECFSA-N	-1	3	452.576	3.714	10	0		JHAEHM
C[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000009559578	555355138	/nfs/dbraw/zinc/35/51/38/555355138.db2.gz	MHBFPZZVOZDJEJ-ZBFHGGJFSA-N	-1	3	471.442	3.801	10	0		JHAEHM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccc(Cl)cc2)C[C@@H]1C	ZINC000020114127	555651764	/nfs/dbraw/zinc/65/17/64/555651764.db2.gz	RCZDLGXWINSJRO-NSHDSACASA-N	-1	3	457.777	3.879	10	0		JHAEHM
Cn1cc2c(c1-c1ccc(NC(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)cc1)c(=O)[nH][n-]c2=O	ZINC000040114367	569816249	/nfs/dbraw/zinc/81/62/49/569816249.db2.gz	KCLGVJBUPFBTMW-UHFFFAOYSA-N	-1	3	487.560	3.690	10	0		JHAEHM
O=c1[n-]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	ZINC000035033771	563118416	/nfs/dbraw/zinc/11/84/16/563118416.db2.gz	IIUOCTOEVNXRTP-ISJGIBHGSA-N	-1	3	494.551	3.777	10	0		JHAEHM
CCCCc1cc(C(=O)Nc2c(N)n(-c3ccc(OC)cc3)c(=O)n(C)c2=O)cc(CCCC)c1[O-]	ZINC000001543889	194127790	/nfs/dbraw/zinc/12/77/90/194127790.db2.gz	GVNCDJNYSDORKJ-UHFFFAOYSA-N	-1	3	494.592	3.770	10	0		JHAEHM
COCCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[n-]1)C[C@H](O)COC(C)C	ZINC000036205644	523270501	/nfs/dbraw/zinc/27/05/01/523270501.db2.gz	KMCVAYKABAQMKD-IBGZPJMESA-N	-1	3	459.612	3.584	10	0		JHAEHM
COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[n-]1)C[C@H](O)COCc1ccccc1	ZINC000036205572	523777234	/nfs/dbraw/zinc/77/72/34/523777234.db2.gz	WRPPFNNAPPVAEH-QFIPXVFZSA-N	-1	3	493.629	3.986	10	0		JHAEHM
Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)Nc4ccc(F)cc4F)C2)[n-]c3=O)cc1	ZINC000013150678	562961753	/nfs/dbraw/zinc/96/17/53/562961753.db2.gz	RCKTXSRXXJFEJW-INIZCTEOSA-N	-1	3	479.491	3.561	10	0		JHAEHM
CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)N[N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000035638309	569705758	/nfs/dbraw/zinc/70/57/58/569705758.db2.gz	TVQOTRMLZNSHNC-CPNJWEJPSA-N	-1	3	498.586	3.600	10	0		JHAEHM
CCCOP(=O)(OCCC)[C@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F	ZINC000020595433	555839009	/nfs/dbraw/zinc/83/90/09/555839009.db2.gz	RSLJYAMWNDJPJI-MRXNPFEDSA-N	-1	3	475.422	3.833	10	0		JHAEHM