smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c(S[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000012630968	195063136	/nfs/dbraw/zinc/06/31/36/195063136.db2.gz	RPTFBEIBAHSPLC-DZGCQCFKSA-N	-1	3	484.625	2.101	50	30		JEEAHM
C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207212	518305373	/nfs/dbraw/zinc/30/53/73/518305373.db2.gz	GQZCHDWKKHXZDW-SFHVURJKSA-N	-1	3	469.563	2.483	50	30		JEEAHM
CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNc3[n-]c(=O)nnc3C)cc2OC)cc1	ZINC000011905652	521497221	/nfs/dbraw/zinc/49/72/21/521497221.db2.gz	GMPNSGFDOJGZIJ-WYMPLXKRSA-N	-1	3	480.481	2.122	50	30		JEEAHM
CCOC(=O)c1ccc(S(=O)(=O)[N-]CCNc2ncccc2C#N)c(Br)c1	ZINC000032932849	556548154	/nfs/dbraw/zinc/54/81/54/556548154.db2.gz	BIVIIWPGMLRABS-UHFFFAOYSA-N	-1	3	453.318	2.283	50	30		JEEAHM
C=CCn1c(S[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000012630965	195063189	/nfs/dbraw/zinc/06/31/89/195063189.db2.gz	RPTFBEIBAHSPLC-UKRRQHHQSA-N	-1	3	484.625	2.101	50	30		JEEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12	ZINC000100910831	569775336	/nfs/dbraw/zinc/77/53/36/569775336.db2.gz	XMIZPJRBHMBFNQ-TXPKVOOTSA-N	-1	3	464.861	2.314	50	30		JEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1	ZINC000012794650	195134877	/nfs/dbraw/zinc/13/48/77/195134877.db2.gz	WLHJZPZGRGMPDI-QGZVFWFLSA-N	-1	3	461.522	2.240	50	30		JEEAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	ZINC000013100515	556299935	/nfs/dbraw/zinc/29/99/35/556299935.db2.gz	ZGSYZAKNNPKMIX-MDZDMXLPSA-N	-1	3	459.549	2.489	50	30		JEEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12	ZINC000100910832	569775328	/nfs/dbraw/zinc/77/53/28/569775328.db2.gz	XMIZPJRBHMBFNQ-FCEWJHQRSA-N	-1	3	464.861	2.314	50	30		JEEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@]2(C(=O)OC)N2CCOCC2)cc1	ZINC000009008727	520880305	/nfs/dbraw/zinc/88/03/05/520880305.db2.gz	ALNCNSZNTUAPOU-RUZDIDTESA-N	-1	3	466.490	2.328	50	30		JEEAHM
COC(=O)[C@]1(N2CCOCC2)C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	ZINC000008816806	554698756	/nfs/dbraw/zinc/69/87/56/554698756.db2.gz	OBSCKFPKXBTPHG-AWXSUDRSSA-N	-1	3	456.882	2.427	50	30		JEEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCOCC3)c([O-])c2c1	ZINC000006296466	569588936	/nfs/dbraw/zinc/58/89/36/569588936.db2.gz	MTQZCUMBUHQBLJ-UHFFFAOYSA-N	-1	3	453.520	2.382	50	30		JEEAHM
N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1	ZINC000020463125	526748712	/nfs/dbraw/zinc/74/87/12/526748712.db2.gz	LUHLDXOKENYDIJ-KRWDZBQOSA-N	-1	3	493.524	2.142	50	30		JEEAHM
CCOc1cc(/C=N\[N-]S(=O)(=O)c2cc(OC)ccc2OC)ccc1OCCN1CCOCC1	ZINC000032575710	556445555	/nfs/dbraw/zinc/44/55/55/556445555.db2.gz	OAGVGLZPJZQZAT-ULJHMMPZSA-N	-1	3	493.582	2.126	50	30		JEEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12	ZINC000100910829	569775332	/nfs/dbraw/zinc/77/53/32/569775332.db2.gz	XMIZPJRBHMBFNQ-BXWFABGCSA-N	-1	3	464.861	2.314	50	30		JEEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12	ZINC000106336482	569854017	/nfs/dbraw/zinc/85/40/17/569854017.db2.gz	XMIZPJRBHMBFNQ-JTDSTZFVSA-N	-1	3	464.861	2.314	50	30		JEEAHM
[O-]c1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000252630112	570089286	/nfs/dbraw/zinc/08/92/86/570089286.db2.gz	UUVKUUYGIMMULQ-UHFFFAOYSA-N	-1	3	498.769	2.112	50	30		JEEAHM
C=CCn1c(S[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000012630972	195063245	/nfs/dbraw/zinc/06/32/45/195063245.db2.gz	RPTFBEIBAHSPLC-HIFRSBDPSA-N	-1	3	484.625	2.101	50	30		JEEAHM
COC(=O)[C@@]1(N2CCOCC2)C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	ZINC000102501300	130155503	/nfs/dbraw/zinc/15/55/03/130155503.db2.gz	OBSCKFPKXBTPHG-KIYMODEPSA-N	-1	3	456.882	2.427	50	30		JEEAHM
COc1cccc(C=C2N=C(c3ccc(N(C(C)=O)C(=O)c4ncn[n-]4)cc3)OC2=O)c1OCC#N	ZINC000008442868	554592521	/nfs/dbraw/zinc/59/25/21/554592521.db2.gz	GMSYAIVXXNXQSK-PDGQHHTCSA-N	-1	3	486.444	2.253	50	30		JEEAHM
COc1cccc(C=C2N=C(c3ccc(N(C(C)=O)C(=O)c4nnc[n-]4)cc3)OC2=O)c1OCC#N	ZINC000008442868	554592523	/nfs/dbraw/zinc/59/25/23/554592523.db2.gz	GMSYAIVXXNXQSK-PDGQHHTCSA-N	-1	3	486.444	2.253	50	30		JEEAHM
COc1cccc(C=C2N=C(c3ccc(N(C(C)=O)C(=O)c4nc[n-]n4)cc3)OC2=O)c1OCC#N	ZINC000008442868	554592525	/nfs/dbraw/zinc/59/25/25/554592525.db2.gz	GMSYAIVXXNXQSK-PDGQHHTCSA-N	-1	3	486.444	2.253	50	30		JEEAHM
[O-]c1c(Cl)cc(Cl)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000008872347	554768549	/nfs/dbraw/zinc/76/85/49/554768549.db2.gz	HZDXPLKENUHGFN-SRZZPIQSSA-N	-1	3	454.318	2.003	50	30		JEEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C/c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)o2)c1	ZINC000020247665	555742177	/nfs/dbraw/zinc/74/21/77/555742177.db2.gz	XVAVNBQLAKWTIB-UFWORHAWSA-N	-1	3	469.863	2.416	50	30		JEEAHM
COc1ccc(CN(CC(=O)N[O-])S(=O)(=O)c2ccc(Br)cc2)cc1OC	ZINC000020665060	195198162	/nfs/dbraw/zinc/19/81/62/195198162.db2.gz	ABJOAEMMDUXFAL-UHFFFAOYSA-N	-1	3	459.318	2.163	50	30		JEEAHM
C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207213	518313550	/nfs/dbraw/zinc/31/35/50/518313550.db2.gz	GQZCHDWKKHXZDW-GOSISDBHSA-N	-1	3	469.563	2.483	50	30		JEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	ZINC000008825872	554714701	/nfs/dbraw/zinc/71/47/01/554714701.db2.gz	FVROBBQYKFNZDS-UHFFFAOYSA-N	-1	3	468.988	2.044	50	30		JEEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@]2(C(=O)OC)N2CCOCC2)cc1	ZINC000013786212	555618803	/nfs/dbraw/zinc/61/88/03/555618803.db2.gz	ALNCNSZNTUAPOU-VWLOTQADSA-N	-1	3	466.490	2.328	50	30		JEEAHM
CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)N(Cc3ccco3)C[C@@H]3CCCO3)c([O-])c2c1	ZINC000009495528	522674987	/nfs/dbraw/zinc/67/49/87/522674987.db2.gz	MHIMSXMYSXXNMH-SFHVURJKSA-N	-1	3	498.561	2.477	50	30		JEEAHM
N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1	ZINC000020463119	526749040	/nfs/dbraw/zinc/74/90/40/526749040.db2.gz	DYVRPGBUDSLKDU-UHFFFAOYSA-N	-1	3	475.534	2.003	50	30		JEEAHM
[O-]c1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000008386302	554569144	/nfs/dbraw/zinc/56/91/44/554569144.db2.gz	UUVKUUYGIMMULQ-SRZZPIQSSA-N	-1	3	498.769	2.112	50	30		JEEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCOc3ccccc3)c2c(=O)[nH]c1=O	ZINC000008926316	554822749	/nfs/dbraw/zinc/82/27/49/554822749.db2.gz	DTRFEDNGVWOMAE-FSJBWODESA-N	-1	3	499.325	2.416	50	30		JEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	ZINC000020002941	555577651	/nfs/dbraw/zinc/57/76/51/555577651.db2.gz	WQEQQLNDHPYUSR-UHFFFAOYSA-N	-1	3	496.511	2.348	50	30		JEEAHM
COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc(Br)c1[O-]	ZINC000032923381	556541864	/nfs/dbraw/zinc/54/18/64/556541864.db2.gz	ASXAGHSSGDRPRI-MTJSOVHGSA-N	-1	3	478.351	2.231	50	30		JEEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12	ZINC000100910834	569775344	/nfs/dbraw/zinc/77/53/44/569775344.db2.gz	XMIZPJRBHMBFNQ-FRQCXROJSA-N	-1	3	464.861	2.314	50	30		JEEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@]2(C(=O)OC)N2CCOCC2)cc1	ZINC000102540115	130195112	/nfs/dbraw/zinc/19/51/12/130195112.db2.gz	XFODXOXWVLUPIM-LOMRAVHASA-N	-1	3	466.490	2.172	50	30		JEEAHM
N#CCCN(C(=O)COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)c1ccc(F)cc1	ZINC000010563584	526451025	/nfs/dbraw/zinc/45/10/25/526451025.db2.gz	YBEJBQYJJGBOCI-UHFFFAOYSA-N	-1	3	451.501	2.432	50	30		JEEAHM
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21	ZINC000221544291	569883757	/nfs/dbraw/zinc/88/37/57/569883757.db2.gz	XMIZPJRBHMBFNQ-MDZRGWNJSA-N	-1	3	464.861	2.314	50	30		JEEAHM
C=CCn1c(S[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000012630977	195063170	/nfs/dbraw/zinc/06/31/70/195063170.db2.gz	RPTFBEIBAHSPLC-ZFWWWQNUSA-N	-1	3	484.625	2.101	50	30		JEEAHM
Cc1ccc(/C=C\S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	ZINC000096448505	130081684	/nfs/dbraw/zinc/08/16/84/130081684.db2.gz	ZGSYZAKNNPKMIX-KTKRTIGZSA-N	-1	3	459.549	2.489	50	30		JEEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@]2(C(=O)OC)N2CCOCC2)cc1	ZINC000102540108	130195077	/nfs/dbraw/zinc/19/50/77/130195077.db2.gz	XFODXOXWVLUPIM-NJCFQMBCSA-N	-1	3	466.490	2.172	50	30		JEEAHM
N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1	ZINC000020463110	526748816	/nfs/dbraw/zinc/74/88/16/526748816.db2.gz	PUDHPBPQUOERSE-UHFFFAOYSA-N	-1	3	493.524	2.142	50	30		JEEAHM
C/C(Cl)=C\Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000009356607	555121821	/nfs/dbraw/zinc/12/18/21/555121821.db2.gz	XFZNQCMFQIPXAS-MWXYPQOQSA-N	-1	3	481.738	2.490	50	30		JEEAHM
N#CC1(NC(=O)COC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)CCCC1	ZINC000012915215	556134401	/nfs/dbraw/zinc/13/44/01/556134401.db2.gz	DNVIIHXGYKRFBX-LJQANCHMSA-N	-1	3	473.526	2.211	50	30		JEEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1F	ZINC000029011735	556345308	/nfs/dbraw/zinc/34/53/08/556345308.db2.gz	YEDGBAUBVKTGQB-UHFFFAOYSA-N	-1	3	495.598	2.182	50	30		JEEAHM
N#Cc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(Cc4ccccc4)CC3)n2)CC1	ZINC000040386575	569824362	/nfs/dbraw/zinc/82/43/62/569824362.db2.gz	WJVPAEUFFFBGBO-UHFFFAOYSA-N	-1	3	469.593	2.286	50	30		JEEAHM
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12	ZINC000221544236	569883737	/nfs/dbraw/zinc/88/37/37/569883737.db2.gz	XMIZPJRBHMBFNQ-GPMSIDNRSA-N	-1	3	464.861	2.314	50	30		JEEAHM
CCCCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009159520	521369787	/nfs/dbraw/zinc/36/97/87/521369787.db2.gz	GEDLDQFQFNRETL-AWQFTUOYSA-N	-1	3	465.308	2.146	50	30		JEEAHM
Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccccc4C#N)CC2)[n-]c3=O)cc1	ZINC000020463113	524777691	/nfs/dbraw/zinc/77/76/91/524777691.db2.gz	DREHAWNKHYTPRF-UHFFFAOYSA-N	-1	3	489.561	2.311	50	30		JEEAHM
COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc(Br)c1[O-]	ZINC000005917384	554495768	/nfs/dbraw/zinc/49/57/68/554495768.db2.gz	UTQAEIZPZWDWKD-IFRROFPPSA-N	-1	3	465.308	2.002	50	30		JEEAHM
COc1cccc(C=C2N=C(c3ccc(N(C(C)=O)C(=O)c4ncn[n-]4)cc3)OC2=O)c1OCC#N	ZINC000002137598	554062557	/nfs/dbraw/zinc/06/25/57/554062557.db2.gz	GMSYAIVXXNXQSK-LDADJPATSA-N	-1	3	486.444	2.253	50	30		JEEAHM
COc1cccc(C=C2N=C(c3ccc(N(C(C)=O)C(=O)c4nnc[n-]4)cc3)OC2=O)c1OCC#N	ZINC000002137598	554062561	/nfs/dbraw/zinc/06/25/61/554062561.db2.gz	GMSYAIVXXNXQSK-LDADJPATSA-N	-1	3	486.444	2.253	50	30		JEEAHM
COc1cccc(C=C2N=C(c3ccc(N(C(C)=O)C(=O)c4nc[n-]n4)cc3)OC2=O)c1OCC#N	ZINC000002137598	554062565	/nfs/dbraw/zinc/06/25/65/554062565.db2.gz	GMSYAIVXXNXQSK-LDADJPATSA-N	-1	3	486.444	2.253	50	30		JEEAHM
C#CCOc1c(I)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC	ZINC000002813822	554361499	/nfs/dbraw/zinc/36/14/99/554361499.db2.gz	DHCXEYHZFDKELT-JYRVWZFOSA-N	-1	3	456.261	2.418	50	30		JEEAHM
N#CC1(NC(=O)COC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)CCCC1	ZINC000012915211	556134320	/nfs/dbraw/zinc/13/43/20/556134320.db2.gz	DNVIIHXGYKRFBX-IBGZPJMESA-N	-1	3	473.526	2.211	50	30		JEEAHM
C=CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])CC1	ZINC000057303795	569596063	/nfs/dbraw/zinc/59/60/63/569596063.db2.gz	ZENHVAIUBOWAFH-UHFFFAOYSA-N	-1	3	487.582	2.437	50	30		JEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1	ZINC000012794646	195134708	/nfs/dbraw/zinc/13/47/08/195134708.db2.gz	WLHJZPZGRGMPDI-KRWDZBQOSA-N	-1	3	461.522	2.240	50	30		JEEAHM
COC(=O)c1cc2ccccc2c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1[O-]	ZINC000009851559	521920979	/nfs/dbraw/zinc/92/09/79/521920979.db2.gz	UWDWGDYDDQDJNE-YDZHTSKRSA-N	-1	3	453.476	2.109	50	30		JEEAHM
CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)N(Cc3ccco3)C[C@H]3CCCO3)c([O-])c2c1	ZINC000009495532	522673553	/nfs/dbraw/zinc/67/35/53/522673553.db2.gz	MHIMSXMYSXXNMH-GOSISDBHSA-N	-1	3	498.561	2.477	50	30		JEEAHM
[O-]c1ccc(Br)cc1C=NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000016671121	526342534	/nfs/dbraw/zinc/34/25/34/526342534.db2.gz	CFHYLHCTFIHLKB-FYJGNVAPSA-N	-1	3	463.336	2.064	50	30		JEEAHM
Cc1ccc(-c2cc([N-]C(=O)CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)on2)cc1	ZINC000034886353	569668930	/nfs/dbraw/zinc/66/89/30/569668930.db2.gz	NIDBTUVJSTWMIT-UHFFFAOYSA-N	-1	3	465.535	2.467	50	30		JEEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	ZINC000016102892	525404729	/nfs/dbraw/zinc/40/47/29/525404729.db2.gz	KTCJDBMKIVCPAI-UHFFFAOYSA-N	-1	3	450.495	2.402	50	30		JEEAHM
N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1	ZINC000020463122	526748874	/nfs/dbraw/zinc/74/88/74/526748874.db2.gz	LUHLDXOKENYDIJ-QGZVFWFLSA-N	-1	3	493.524	2.142	50	30		JEEAHM