smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408997002	534144743	/nfs/dbraw/zinc/14/47/43/534144743.db2.gz	FWNCZSWSOWMQRN-UHFFFAOYSA-N	-2	0	387.779	2.195	40	10		GECBRL
C[C@@H](Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1)C(=O)[O-]	ZINC000059678539	570660926	/nfs/dbraw/zinc/66/09/26/570660926.db2.gz	AFDSZSDXDXRXDY-LKBVRNOZSA-N	-2	0	398.346	2.344	40	10		GECBRL
C[C@H](Oc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000409190571	231177573	/nfs/dbraw/zinc/17/75/73/231177573.db2.gz	SITCOOFUJHMYBX-YGRGUWMTSA-N	-2	0	396.424	2.370	40	10		GECBRL
COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1C(=O)[O-]	ZINC000409043591	533240439	/nfs/dbraw/zinc/24/04/39/533240439.db2.gz	RTINEZWLTXYGGI-ZROIWOOFSA-N	-2	0	384.319	2.199	40	10		GECBRL
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)cc1	ZINC000408905121	231128701	/nfs/dbraw/zinc/12/87/01/231128701.db2.gz	TZGYHUNHBAWDTP-MDWZMJQESA-N	-2	0	383.385	2.440	40	10		GECBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000408787337	231114508	/nfs/dbraw/zinc/11/45/08/231114508.db2.gz	YBQSBWMOHXYROV-XNTDXEJSSA-N	-2	0	380.356	2.125	40	10		GECBRL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)c1	ZINC000006188760	204170357	/nfs/dbraw/zinc/17/03/57/204170357.db2.gz	DESHUXGDRNDPKN-LICLKQGHSA-N	-2	0	394.383	2.433	40	10		GECBRL
O=C([O-])c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1	ZINC000408944705	534544330	/nfs/dbraw/zinc/54/43/30/534544330.db2.gz	UTORRUZDIQGVFU-KPKJPENVSA-N	-2	0	386.747	2.410	40	10		GECBRL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S	ZINC000005236033	204121218	/nfs/dbraw/zinc/12/12/18/204121218.db2.gz	SXEWCWVMCQFPMR-PAKSIRSJSA-N	-2	0	391.430	2.082	40	10		GECBRL
COc1ccc2c(c1)[nH]c(C(=O)[O-])c2/C=C1\SC(=S)N(CC(=O)[O-])C1=O	ZINC000256055731	206150533	/nfs/dbraw/zinc/15/05/33/206150533.db2.gz	QYSMGPOYGRUYNK-WZUFQYTHSA-N	-2	0	392.414	2.161	40	10		GECBRL
O=C([O-])c1cccc(NC=C2C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)c1	ZINC000408535382	534549186	/nfs/dbraw/zinc/54/91/86/534549186.db2.gz	SNBBCLYSBBHHNG-FOWTUZBSSA-N	-2	0	379.372	2.002	40	10		GECBRL
O=C([O-])CN1C(=O)/C(=C\c2cccn2-c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000408930835	231132210	/nfs/dbraw/zinc/13/22/10/231132210.db2.gz	CQVDZAHLTTZKTH-MDWZMJQESA-N	-2	0	388.426	2.461	40	10		GECBRL
O=C([O-])CCN(CCC(=O)[O-])c1ccc(C=C2SC(=S)NC2=O)cc1	ZINC000005933149	204156738	/nfs/dbraw/zinc/15/67/38/204156738.db2.gz	NABNHBIDWSHAER-FMIVXFBMSA-N	-2	0	380.447	2.343	40	10		GECBRL
COc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)cc1	ZINC000408962336	533994059	/nfs/dbraw/zinc/99/40/59/533994059.db2.gz	HMWYWWBGTMCICD-MDWZMJQESA-N	-2	0	399.384	2.140	40	10		GECBRL
COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000035973940	570559148	/nfs/dbraw/zinc/55/91/48/570559148.db2.gz	SRXFPIJCISVZRP-XGICHPGQSA-N	-2	0	389.751	2.424	40	10		GECBRL
CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408939069	231134155	/nfs/dbraw/zinc/13/41/55/231134155.db2.gz	LPHHSNQNDLSBSR-RVDMUPIBSA-N	-2	0	380.356	2.450	40	10		GECBRL
O=Cc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000005375037	206609243	/nfs/dbraw/zinc/60/92/43/206609243.db2.gz	DPVYIAGWZAMJRT-ZWIPKHHJSA-N	-2	0	379.415	2.018	40	10		GECBRL
O=C([O-])COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1Cl	ZINC000408933347	532722215	/nfs/dbraw/zinc/72/22/15/532722215.db2.gz	AUZURYCBUDDTLH-ONNFQVAWSA-N	-2	0	387.822	2.089	40	10		GECBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1C	ZINC000408859955	231122352	/nfs/dbraw/zinc/12/23/52/231122352.db2.gz	WBCMKZWFJQJRQS-MHWRWJLKSA-N	-2	0	394.383	2.433	40	10		GECBRL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(C(=O)[O-])c3)C2=O)cc1	ZINC000409048846	533995692	/nfs/dbraw/zinc/99/56/92/533995692.db2.gz	UGOPIEPXDTUYOT-GDNBJRDFSA-N	-2	0	396.355	2.068	40	10		GECBRL
O=Cc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000005375039	531518326	/nfs/dbraw/zinc/51/83/26/531518326.db2.gz	DPVYIAGWZAMJRT-HBZGRHIISA-N	-2	0	379.415	2.018	40	10		GECBRL
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)[N-]C2=S)cc1	ZINC000408991822	570690551	/nfs/dbraw/zinc/69/05/51/570690551.db2.gz	RAQQISLFIMZTHH-MHWRWJLKSA-N	-2	0	396.424	2.290	40	10		GECBRL
C[C@@H](Oc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000409190570	533961985	/nfs/dbraw/zinc/96/19/85/533961985.db2.gz	SITCOOFUJHMYBX-PKVLTRFUSA-N	-2	0	396.424	2.370	40	10		GECBRL
Cc1ccccc1N1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000408964380	534821110	/nfs/dbraw/zinc/82/11/10/534821110.db2.gz	RFCWEGJJXILDCN-XYOKQWHBSA-N	-2	0	383.385	2.440	40	10		GECBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])c([O-])cc3O)C2=O)cc1C	ZINC000408853880	231121373	/nfs/dbraw/zinc/12/13/73/231121373.db2.gz	YZEOPQDXGGQTCU-AWNIVKPZSA-N	-2	0	397.343	2.289	40	10		GECBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)[O-])c3)C2=O)cc1	ZINC000001200214	209313339	/nfs/dbraw/zinc/31/33/39/209313339.db2.gz	UTYQNKLDCNFWCF-MHWRWJLKSA-N	-2	0	380.356	2.125	40	10		GECBRL
Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000408994773	231143659	/nfs/dbraw/zinc/14/36/59/231143659.db2.gz	IYWLUDKGSFFFCN-NVNXTCNLSA-N	-2	0	381.388	2.192	40	10		GECBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])cc3O)C2=O)c(C)c1	ZINC000100958886	136189357	/nfs/dbraw/zinc/18/93/57/136189357.db2.gz	INAQDBZXANLILQ-LCYFTJDESA-N	-2	0	396.359	2.496	40	10		GECBRL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1	ZINC000408904463	528482296	/nfs/dbraw/zinc/48/22/96/528482296.db2.gz	JVQYFSSRYJYPKI-NTEUORMPSA-N	-2	0	397.343	2.366	40	10		GECBRL
Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000409002462	231145347	/nfs/dbraw/zinc/14/53/47/231145347.db2.gz	ZZYVGERBTWQBRP-DHDCSXOGSA-N	-2	0	381.388	2.192	40	10		GECBRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c1	ZINC000059109319	570653743	/nfs/dbraw/zinc/65/37/43/570653743.db2.gz	RQKPIHNOTFODNM-UHFFFAOYSA-N	-2	0	386.341	2.098	40	10		GECBRL
Cc1cccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)c1	ZINC000408961780	231135759	/nfs/dbraw/zinc/13/57/59/231135759.db2.gz	DZPQRQJMLSCVRY-MDWZMJQESA-N	-2	0	383.385	2.440	40	10		GECBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(O)c(C(=O)[O-])c3)C2=O)c(C)c1	ZINC000408539369	231054968	/nfs/dbraw/zinc/05/49/68/231054968.db2.gz	WAUXINSFIWYJAM-NTEUORMPSA-N	-2	0	395.371	2.286	40	10		GECBRL
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])c2ccccc12	ZINC000100524821	570383360	/nfs/dbraw/zinc/38/33/60/570383360.db2.gz	OIASRVNBXNMINB-BZSIDJSBSA-N	-2	0	391.434	2.001	40	10		GECBRL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S	ZINC000005236032	570432047	/nfs/dbraw/zinc/43/20/47/570432047.db2.gz	SXEWCWVMCQFPMR-QBQSQJOESA-N	-2	0	391.430	2.082	40	10		GECBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)[O-])c3)C2=O)cc1C	ZINC000409070297	231154448	/nfs/dbraw/zinc/15/44/48/231154448.db2.gz	ZTUZYCKGVMPSCC-YVLHZVERSA-N	-2	0	394.383	2.433	40	10		GECBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408739985	533473158	/nfs/dbraw/zinc/47/31/58/533473158.db2.gz	HGZZHZRLDRSGAN-NTUHNPAUSA-N	-2	0	397.343	2.284	40	10		GECBRL
CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1C(=O)[O-]	ZINC000006439738	136196825	/nfs/dbraw/zinc/19/68/25/136196825.db2.gz	VWBZFQFHNRCPMY-XNTDXEJSSA-N	-2	0	396.355	2.156	40	10		GECBRL
CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1C(=O)[O-]	ZINC000010038296	136197079	/nfs/dbraw/zinc/19/70/79/136197079.db2.gz	DEDCMYBBYBQICO-RVDMUPIBSA-N	-2	0	380.356	2.450	40	10		GECBRL
CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)C2=O)c1	ZINC000408904400	528660389	/nfs/dbraw/zinc/66/03/89/528660389.db2.gz	IXUCBBGLKYHZMJ-RIYZIHGNSA-N	-2	0	397.343	2.366	40	10		GECBRL
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl	ZINC000409002661	534143146	/nfs/dbraw/zinc/14/31/46/534143146.db2.gz	WBBZPWKKPPSWQA-UHFFFAOYSA-N	-2	0	387.779	2.195	40	10		GECBRL
O=Cc1ccc(/N=N/c2ccc(C=O)c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-]	ZINC000004783236	570405376	/nfs/dbraw/zinc/40/53/76/570405376.db2.gz	DZIXDWJJFHKRPB-FOCLMDBBSA-N	-2	0	398.374	2.220	40	10		GECBRL
C[C@H](Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1)C(=O)[O-]	ZINC000059678537	570660932	/nfs/dbraw/zinc/66/09/32/570660932.db2.gz	AFDSZSDXDXRXDY-UJFYRASASA-N	-2	0	398.346	2.344	40	10		GECBRL
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O	ZINC000408829417	528407956	/nfs/dbraw/zinc/40/79/56/528407956.db2.gz	NYLRGUAGKAQQLZ-XNTDXEJSSA-N	-2	0	396.355	2.156	40	10		GECBRL
O=C([O-])CN1C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O	ZINC000408591629	231070605	/nfs/dbraw/zinc/07/06/05/231070605.db2.gz	IWKINSWTOKLILG-SDQBBNPISA-N	-2	0	390.735	2.276	40	10		GECBRL
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])c2ccccc12	ZINC000100524817	570383292	/nfs/dbraw/zinc/38/32/92/570383292.db2.gz	OIASRVNBXNMINB-OYLHUBKDSA-N	-2	0	391.434	2.001	40	10		GECBRL