smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCS(=O)(=O)[N-]N1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S	ZINC000013680725	563000906	/nfs/dbraw/zinc/00/09/06/563000906.db2.gz	RSVHLESONZNEEH-WQLSENKSSA-N	-1	0	425.384	3.829	1	10		IHCFRM
O=C([O-])CCN1C(=O)/C(=C/c2coc3c(Cl)cc(Cl)cc3c2=O)SC1=S	ZINC000084728658	563178309	/nfs/dbraw/zinc/17/83/09/563178309.db2.gz	XDYUHUHRCHTBQK-JYOAFUTRSA-N	-1	0	430.290	3.776	1	10		IHCFRM
O=C([O-])c1ccc2ccc(/C=C/c3cc(O)c(O)c(I)c3)nc2c1O	ZINC000013807842	563008601	/nfs/dbraw/zinc/00/86/01/563008601.db2.gz	VHVZMHBNQVTTIP-DAFODLJHSA-N	-1	0	449.200	3.825	1	10		IHCFRM
O=C1[C@@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000028569042	563058620	/nfs/dbraw/zinc/05/86/20/563058620.db2.gz	VZULONSGKZOMMS-CQSZACIVSA-N	-1	0	447.390	3.658	1	10		IHCFRM
Cc1cccc(COc2cccc(/C=C3\C(=O)[N-]N(C(=O)c4ccc(F)cc4)C3=O)c2)c1	ZINC000040939100	563113214	/nfs/dbraw/zinc/11/32/14/563113214.db2.gz	BNADTZLIYRXONR-HYARGMPZSA-N	-1	0	430.435	3.810	1	10		IHCFRM
O=C1/C(=C/c2ccc3ccccc3c2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000013680719	563000840	/nfs/dbraw/zinc/00/08/40/563000840.db2.gz	SPLQRLRCFPYCMJ-AQTBWJFISA-N	-1	0	426.544	3.935	1	10		IHCFRM
O=C(c1cccc(Cl)c1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000035064980	563089183	/nfs/dbraw/zinc/08/91/83/563089183.db2.gz	QZXZSXAVMYOXQI-UHFFFAOYSA-N	-1	0	436.946	3.772	1	10		IHCFRM
COc1ccc(/N=N/C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000073386797	563172752	/nfs/dbraw/zinc/17/27/52/563172752.db2.gz	POOWYGANGFCAOK-ATIWSHOWSA-N	-1	0	440.500	3.715	1	10		IHCFRM
O=C1/C(=C/c2ccc(Cl)c(F)c2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000013680698	563000855	/nfs/dbraw/zinc/00/08/55/563000855.db2.gz	UNAWJPJOWNPDTG-ZROIWOOFSA-N	-1	0	428.919	3.574	1	10		IHCFRM
O=C([O-])[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(O)c(O)c1	ZINC000026504733	563032920	/nfs/dbraw/zinc/03/29/20/563032920.db2.gz	GHIHAGHQXIQPOK-FGZHOGPDSA-N	-1	0	433.504	3.907	1	10		IHCFRM
O=C(c1c(Cl)cccc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000040791288	563106781	/nfs/dbraw/zinc/10/67/81/563106781.db2.gz	YSWGODBZKDSYKP-UHFFFAOYSA-N	-1	0	436.946	3.772	1	10		IHCFRM
CCOC(=O)c1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(OC)cc3O)cs2)cc1	ZINC000003250449	562933339	/nfs/dbraw/zinc/93/33/39/562933339.db2.gz	PRRYYVOHGAYBJR-UHFFFAOYSA-N	-1	0	434.495	3.502	1	10		IHCFRM
CCCN(C(=O)CC(=O)[O-])C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(N)cc2)C1=O	ZINC000028869590	563067380	/nfs/dbraw/zinc/06/73/80/563067380.db2.gz	GMSXKCPQIGTWJP-OAQYLSRUSA-N	-1	0	435.524	3.730	1	10		IHCFRM
C[C@@H]1C=C[C@H](C)N1C(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000035064887	563089165	/nfs/dbraw/zinc/08/91/65/563089165.db2.gz	PGDRZNPTPKOVAJ-TXEJJXNPSA-N	-1	0	448.957	3.935	1	10		IHCFRM
COc1ccc(/N=N/C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000073386793	563172715	/nfs/dbraw/zinc/17/27/15/563172715.db2.gz	POOWYGANGFCAOK-BKKCSJBJSA-N	-1	0	440.500	3.715	1	10		IHCFRM
O=S(=O)([N-]c1cc(Sc2nn[nH]n2)c(O)c2ccccc12)c1ccc(Cl)s1	ZINC000084758022	563179541	/nfs/dbraw/zinc/17/95/41/563179541.db2.gz	LHCVLEPEBGSBIM-UHFFFAOYSA-N	-1	0	439.931	3.725	1	10		IHCFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccc(N(C)C)cc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027208814	563040847	/nfs/dbraw/zinc/04/08/47/563040847.db2.gz	DRWDAVBHAUQXLA-JOCHJYFZSA-N	-1	0	439.512	3.714	1	10		IHCFRM
CCc1ccc(C=C2SC(N[C@H](C(=O)[O-])c3ccc(Br)cc3)=NC2=O)o1	ZINC000028816625	563064547	/nfs/dbraw/zinc/06/45/47/563064547.db2.gz	UTGUEGJAPFKXEN-MZLJFPOFSA-N	-1	0	435.299	3.990	1	10		IHCFRM
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000013680695	563000910	/nfs/dbraw/zinc/00/09/10/563000910.db2.gz	MIHDJHPLAWUXKT-UVTDQMKNSA-N	-1	0	444.481	3.800	1	10		IHCFRM
COc1ccc(C(=O)N2[N-]C(=O)/C(=C\c3cccc(OCc4cccc(C)c4)c3)C2=O)cc1	ZINC000040940419	563113468	/nfs/dbraw/zinc/11/34/68/563113468.db2.gz	ILUGTAZEWRAJIX-HZHRSRAPSA-N	-1	0	442.471	3.680	1	10		IHCFRM
O=C(CCCc1ccc([N+](=O)[O-])cn1)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1	ZINC000058591008	563145429	/nfs/dbraw/zinc/14/54/29/563145429.db2.gz	JBNJOCVZGFEDOT-UHFFFAOYSA-N	-1	0	426.256	3.615	1	10		IHCFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccc(N(C)C)cc2)[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027208817	563040870	/nfs/dbraw/zinc/04/08/70/563040870.db2.gz	DRWDAVBHAUQXLA-QFIPXVFZSA-N	-1	0	439.512	3.714	1	10		IHCFRM
Nc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)[O-])cc3C2=O)cc1	ZINC000049036469	563136430	/nfs/dbraw/zinc/13/64/30/563136430.db2.gz	VFHBTGHQBQPMGP-UHFFFAOYSA-N	-1	0	435.823	3.673	1	10		IHCFRM
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1NC=O	ZINC000073274726	563171583	/nfs/dbraw/zinc/17/15/83/563171583.db2.gz	JKCPPRQNCFVBSW-UHFFFAOYSA-N	-1	0	425.872	3.791	1	10		IHCFRM
CCc1ccc(C(=O)N2CCCCC2)c([N-]S(=O)(=O)c2cccc3nsnc32)c1	ZINC000040753683	563106242	/nfs/dbraw/zinc/10/62/42/563106242.db2.gz	MXWQMHKOKZDLSJ-UHFFFAOYSA-N	-1	0	430.555	3.681	1	10		IHCFRM
O=C1[N-]C(=O)C(=Cc2ccc(OCCn3c4ccccc4c4ccccc43)cc2)C(=O)N1	ZINC000040954287	563114456	/nfs/dbraw/zinc/11/44/56/563114456.db2.gz	IYSVOOIEEJTSBR-UHFFFAOYSA-N	-1	0	425.444	3.623	1	10		IHCFRM
COc1ccc(N2CCN(c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)CC2)cc1	ZINC000064541000	563155340	/nfs/dbraw/zinc/15/53/40/563155340.db2.gz	XZFIFPBHHNPPKV-UHFFFAOYSA-N	-1	0	441.397	3.791	1	10		IHCFRM
O=C(c1ccncn1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(-c2cnco2)cc1	ZINC000038561311	563098044	/nfs/dbraw/zinc/09/80/44/563098044.db2.gz	GAOKHIDHUOBEGG-UHFFFAOYSA-N	-1	0	440.868	3.817	1	10		IHCFRM
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccccc1)CCc1cc(O)c([O-])c(O)c1-2	ZINC000001628471	562923335	/nfs/dbraw/zinc/92/33/35/562923335.db2.gz	PIDLHEGBDOTGSP-KRWDZBQOSA-N	-1	0	435.501	3.970	1	10		IHCFRM
COc1ccc(/N=N/C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000017261132	563021885	/nfs/dbraw/zinc/02/18/85/563021885.db2.gz	POOWYGANGFCAOK-HDBIOEHZSA-N	-1	0	440.500	3.715	1	10		IHCFRM
CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1[O-]	ZINC000023224677	563027128	/nfs/dbraw/zinc/02/71/28/563027128.db2.gz	AKJZEMOOIFNPJR-UHFFFAOYSA-N	-1	0	431.492	3.746	3	10		IHCFRM
CCc1ccc(C=C2SC(N[C@@H](C(=O)[O-])c3ccc(Br)cc3)=NC2=O)o1	ZINC000028816623	563064506	/nfs/dbraw/zinc/06/45/06/563064506.db2.gz	UTGUEGJAPFKXEN-KQGZCTBQSA-N	-1	0	435.299	3.990	1	10		IHCFRM
Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cl)c2)c2c1C(=O)c1ccccc1C2=O	ZINC000029130781	563075549	/nfs/dbraw/zinc/07/55/49/563075549.db2.gz	NTYGNNJMCYGTJX-UHFFFAOYSA-N	-1	0	428.853	3.688	1	10		IHCFRM
O=C([O-])CN1C(=O)/C(=C/c2ncc(-c3ccc(Br)cc3)s2)SC1=S	ZINC000013678238	563000675	/nfs/dbraw/zinc/00/06/75/563000675.db2.gz	NODKHKFIEDWPSF-YHYXMXQVSA-N	-1	0	441.353	3.858	1	10		IHCFRM
O=C1[C@H](Cc2ccc(Cl)c(Cl)c2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000028569041	563058621	/nfs/dbraw/zinc/05/86/21/563058621.db2.gz	VZULONSGKZOMMS-AWEZNQCLSA-N	-1	0	447.390	3.658	1	10		IHCFRM
CCC(CC)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)[O-]	ZINC000096928427	563198387	/nfs/dbraw/zinc/19/83/87/563198387.db2.gz	RNRBDZLIEZJZLN-UXBLZVDNSA-N	-1	0	442.468	3.588	1	10		IHCFRM
Cc1cccc(COc2cccc(/C=C3\C(=O)[N-]N(c4ccccc4[N+](=O)[O-])C3=O)c2)c1	ZINC000040938544	563113240	/nfs/dbraw/zinc/11/32/40/563113240.db2.gz	IQJYAXUFAAVGIR-XSFVSMFZSA-N	-1	0	429.432	3.944	1	10		IHCFRM
COc1ccc(/N=N/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000017261128	563021895	/nfs/dbraw/zinc/02/18/95/563021895.db2.gz	POOWYGANGFCAOK-YYNYXNMOSA-N	-1	0	440.500	3.715	1	10		IHCFRM
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(-c2ccc(=O)[nH]c2)cc1	ZINC000072122928	563164001	/nfs/dbraw/zinc/16/40/01/563164001.db2.gz	MUXMXSRPGUBGSY-UHFFFAOYSA-N	-1	0	441.487	3.924	1	10		IHCFRM
O=C1CCCN1Cc1c(Br)c(O)c([O-])c(Br)c1Br	ZINC000028707379	563062112	/nfs/dbraw/zinc/06/21/12/563062112.db2.gz	VZZUKOXTBHFIKN-UHFFFAOYSA-N	-1	0	443.917	3.508	1	10		IHCFRM
CCCN(C(=O)CC(=O)[O-])C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(N)cc2)C1=O	ZINC000028869586	563067376	/nfs/dbraw/zinc/06/73/76/563067376.db2.gz	GMSXKCPQIGTWJP-NRFANRHFSA-N	-1	0	435.524	3.730	1	10		IHCFRM
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2C(=O)[O-])cc1	ZINC000031894878	563083706	/nfs/dbraw/zinc/08/37/06/563083706.db2.gz	BENCLXJGOPPQNA-CJLVFECKSA-N	-1	0	429.476	3.860	1	10		IHCFRM