smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)c1C	ZINC000009850208	132330112	/nfs/dbraw/zinc/33/01/12/132330112.db2.gz	OSNNQSBIFFVNPX-CPNJWEJPSA-N	-1	2	429.432	3.459	50	10		IGCALM
O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000033286097	527081716	/nfs/dbraw/zinc/08/17/16/527081716.db2.gz	XTNPEIFOTIXCLL-SDQBBNPISA-N	-1	2	438.621	3.178	50	10		IGCALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000015013077	556484196	/nfs/dbraw/zinc/48/41/96/556484196.db2.gz	MAZWVTOALNSXKH-OQLLNIDSSA-N	-1	2	445.225	3.419	50	10		IGCALM
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1C(=O)[O-]	ZINC000010038291	132334243	/nfs/dbraw/zinc/33/42/43/132334243.db2.gz	OHFQISFDNRAWOW-GXDHUFHOSA-N	-1	2	428.828	3.412	50	10		IGCALM
O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1	ZINC000013638430	132352257	/nfs/dbraw/zinc/35/22/57/132352257.db2.gz	XUXXLGUXTCGTMM-YBEGLDIGSA-N	-1	2	446.371	3.040	50	10		IGCALM
O=C([O-])COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O	ZINC000033307074	557086114	/nfs/dbraw/zinc/08/61/14/557086114.db2.gz	AUKJDHXQBVCPMO-ZROIWOOFSA-N	-1	2	445.225	3.419	50	10		IGCALM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1	ZINC000013551718	132349659	/nfs/dbraw/zinc/34/96/59/132349659.db2.gz	KWGMRAKEVZEMIX-MHWRWJLKSA-N	-1	2	446.371	3.040	50	10		IGCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)cc1	ZINC000002978480	557134398	/nfs/dbraw/zinc/13/43/98/557134398.db2.gz	YIYLNPWGEAOCKM-OQLLNIDSSA-N	-1	2	428.828	3.032	50	10		IGCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1	ZINC000002374909	132253313	/nfs/dbraw/zinc/25/33/13/132253313.db2.gz	CUGLMODKGGEERJ-LDADJPATSA-N	-1	2	432.388	3.320	50	10		IGCALM
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)c1	ZINC000002801857	132257486	/nfs/dbraw/zinc/25/74/86/132257486.db2.gz	AWLJPVPMQXVPMY-OVCLIPMQSA-N	-1	2	428.828	3.087	50	10		IGCALM
O=C([O-])c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000002989128	132260262	/nfs/dbraw/zinc/26/02/62/132260262.db2.gz	IIMNLYQSKKPLHX-LDADJPATSA-N	-1	2	435.823	3.495	50	10		IGCALM
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc(C(=O)[O-])cc2)C1=O	ZINC000009265216	132311855	/nfs/dbraw/zinc/31/18/55/132311855.db2.gz	CQJXCJIGUCCCTQ-RGEXLXHISA-N	-1	2	429.432	3.404	50	10		IGCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1	ZINC000009310349	132313331	/nfs/dbraw/zinc/31/33/31/132313331.db2.gz	ODEHBDZZRAQFJU-LDADJPATSA-N	-1	2	432.388	3.320	50	10		IGCALM
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc(C(=O)[O-])cc2)C1=O	ZINC000004092117	132269513	/nfs/dbraw/zinc/26/95/13/132269513.db2.gz	CQJXCJIGUCCCTQ-XMHGGMMESA-N	-1	2	429.432	3.404	50	10		IGCALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br	ZINC000008914328	132298047	/nfs/dbraw/zinc/29/80/47/132298047.db2.gz	YMVYXJLYTZQKBH-MDWZMJQESA-N	-1	2	445.225	3.419	50	10		IGCALM
CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000015799847	557464019	/nfs/dbraw/zinc/46/40/19/557464019.db2.gz	XJWOXDUPNULLBT-OQLLNIDSSA-N	-1	2	425.353	3.198	50	10		IGCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1C	ZINC000009265219	132311847	/nfs/dbraw/zinc/31/18/47/132311847.db2.gz	NYKQPWPQGXWDQH-MOSHPQCFSA-N	-1	2	429.432	3.459	50	10		IGCALM
O=C([O-])COc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000033456005	557399311	/nfs/dbraw/zinc/39/93/11/557399311.db2.gz	KNTZZNIYPGLFNM-AUWJEWJLSA-N	-1	2	445.771	3.218	50	10		IGCALM
O=C([O-])CCCCCCCCCCNC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	ZINC000020443151	527578124	/nfs/dbraw/zinc/57/81/24/527578124.db2.gz	HVWORGHCDZXKAQ-SDXDJHTJSA-N	-1	2	433.480	3.478	50	10		IGCALM
CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)c1	ZINC000009601281	132322890	/nfs/dbraw/zinc/32/28/90/132322890.db2.gz	OBZFKRCINGLCKK-XSFVSMFZSA-N	-1	2	445.431	3.241	50	10		IGCALM
O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl	ZINC000002726747	132256780	/nfs/dbraw/zinc/25/67/80/132256780.db2.gz	ASRJCTHQUQOYBR-AWNIVKPZSA-N	-1	2	435.219	3.123	50	10		IGCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1	ZINC000002903963	132258406	/nfs/dbraw/zinc/25/84/06/132258406.db2.gz	OYMCNKQDRIPCQD-AWNIVKPZSA-N	-1	2	449.246	3.432	50	10		IGCALM
O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000002067082	555733656	/nfs/dbraw/zinc/73/36/56/555733656.db2.gz	XTNPEIFOTIXCLL-WUXMJOGZSA-N	-1	2	438.621	3.178	50	10		IGCALM
CCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000575443528	568869648	/nfs/dbraw/zinc/86/96/48/568869648.db2.gz	WOUVXSMBKFKISR-ATVHPVEESA-N	-1	2	438.436	3.239	50	10		IGCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)cc1C	ZINC000009322163	556280999	/nfs/dbraw/zinc/28/09/99/556280999.db2.gz	GQYYPVLOAFVKLI-OVCLIPMQSA-N	-1	2	428.828	3.087	50	10		IGCALM
O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1	ZINC000002301981	132251642	/nfs/dbraw/zinc/25/16/42/132251642.db2.gz	KWGMRAKEVZEMIX-YBEGLDIGSA-N	-1	2	446.371	3.040	50	10		IGCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1C	ZINC000009851582	132330299	/nfs/dbraw/zinc/33/02/99/132330299.db2.gz	NYKQPWPQGXWDQH-DEDYPNTBSA-N	-1	2	429.432	3.459	50	10		IGCALM
O=C([O-])COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O	ZINC000016246743	557471363	/nfs/dbraw/zinc/47/13/63/557471363.db2.gz	AUKJDHXQBVCPMO-NTEUORMPSA-N	-1	2	445.225	3.419	50	10		IGCALM
CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000013895900	132355425	/nfs/dbraw/zinc/35/54/25/132355425.db2.gz	XJWOXDUPNULLBT-DHDCSXOGSA-N	-1	2	425.353	3.198	50	10		IGCALM
O=C([O-])COc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000020149511	557516559	/nfs/dbraw/zinc/51/65/59/557516559.db2.gz	KNTZZNIYPGLFNM-VGOFMYFVSA-N	-1	2	445.771	3.218	50	10		IGCALM
COc1ccc(NS(=O)(=O)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)nn1	ZINC000100011839	557237247	/nfs/dbraw/zinc/23/72/47/557237247.db2.gz	YFUATOCFMCWUEH-VXPUYCOJSA-N	-1	2	429.414	3.105	50	10		IGCALM
O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl	ZINC000002302031	132251625	/nfs/dbraw/zinc/25/16/25/132251625.db2.gz	YBAUIRPTPBNZTF-WUXMJOGZSA-N	-1	2	435.219	3.123	50	10		IGCALM
O=C([O-])COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000001240187	132240629	/nfs/dbraw/zinc/24/06/29/132240629.db2.gz	TWDQICCURIEFDH-ZROIWOOFSA-N	-1	2	445.225	3.419	50	10		IGCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1	ZINC000002776248	132257068	/nfs/dbraw/zinc/25/70/68/132257068.db2.gz	UDVQTQWYQCNGTG-LDADJPATSA-N	-1	2	432.388	3.320	50	10		IGCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000009265215	536184094	/nfs/dbraw/zinc/18/40/94/536184094.db2.gz	SFNZLKCSYWRNLZ-ZHZULCJRSA-N	-1	2	429.432	3.404	50	10		IGCALM
COc1ccc(NS(=O)(=O)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)nn1	ZINC000003917759	555951233	/nfs/dbraw/zinc/95/12/33/555951233.db2.gz	YFUATOCFMCWUEH-FMQUCBEESA-N	-1	2	429.414	3.105	50	10	in-man	IGCALM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1	ZINC000001116091	522078981	/nfs/dbraw/zinc/07/89/81/522078981.db2.gz	XCJLCDKUYGSXQI-WUXMJOGZSA-N	-1	2	435.219	3.152	50	10		IGCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000016246734	557471370	/nfs/dbraw/zinc/47/13/70/557471370.db2.gz	YAFXYFSWFITJGU-AWNIVKPZSA-N	-1	2	446.799	3.024	50	10		IGCALM
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(=O)[O-])c(Cl)c2)C1=O	ZINC000002726766	132256757	/nfs/dbraw/zinc/25/67/57/132256757.db2.gz	PFZZOXMIFHCHOO-NTEUORMPSA-N	-1	2	428.828	3.032	50	10		IGCALM
Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1Br	ZINC000002943686	132259379	/nfs/dbraw/zinc/25/93/79/132259379.db2.gz	UAOZTDSWGJHBAI-NTEUORMPSA-N	-1	2	429.226	3.122	50	10		IGCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000009850797	536184116	/nfs/dbraw/zinc/18/41/16/536184116.db2.gz	SFNZLKCSYWRNLZ-XSFVSMFZSA-N	-1	2	429.432	3.404	50	10		IGCALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br	ZINC000013800268	132354541	/nfs/dbraw/zinc/35/45/41/132354541.db2.gz	YMVYXJLYTZQKBH-JYRVWZFOSA-N	-1	2	445.225	3.419	50	10		IGCALM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)c1C	ZINC000002726729	132256739	/nfs/dbraw/zinc/25/67/39/132256739.db2.gz	WIMIISGUXFCWMV-RIYZIHGNSA-N	-1	2	428.828	3.087	50	10		IGCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000033456301	557399277	/nfs/dbraw/zinc/39/92/77/557399277.db2.gz	YAFXYFSWFITJGU-MLPAPPSSSA-N	-1	2	446.799	3.024	50	10		IGCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)cc1	ZINC000006574114	556095259	/nfs/dbraw/zinc/09/52/59/556095259.db2.gz	YIYLNPWGEAOCKM-DHDCSXOGSA-N	-1	2	428.828	3.032	50	10		IGCALM
O=C([O-])CN1C(=O)/C(=C\c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC1=S	ZINC000009296615	569520496	/nfs/dbraw/zinc/52/04/96/569520496.db2.gz	AYYZGBLLDDNXII-OQLLNIDSSA-N	-1	2	430.463	3.177	50	10		IGCALM