smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C2=O)c(OC)c1	ZINC000001106743	551610073	/nfs/dbraw/zinc/61/00/73/551610073.db2.gz	SODPEFMTCVSFJC-GRSHGNNSSA-N	-1	2	523.929	4.970	50	10		KJCALM
Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)ccc1Br	ZINC000002193074	551791320	/nfs/dbraw/zinc/79/13/20/551791320.db2.gz	NWXPALITGGDDTF-FYJGNVAPSA-N	-1	2	535.350	4.701	50	10		KJCALM
Cc1c(C)c(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)ccc1Br	ZINC000002962491	1066218727	/nfs/dbraw/zinc/21/87/27/1066218727.db2.gz	LBGLSKKFDOWWGS-GZTJUZNOSA-N	-1	2	509.312	4.691	50	10		KJCALM
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)N=C3C)cc2)nc(OC)n1	ZINC000004388314	552458508	/nfs/dbraw/zinc/45/85/08/552458508.db2.gz	SWPXRRXYZBCPJH-WJDWOHSUSA-N	-1	2	597.868	4.973	50	10		KJCALM
CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C2=O)c1	ZINC000008451322	553060772	/nfs/dbraw/zinc/06/07/72/553060772.db2.gz	LXOMPEKLTYOVSJ-HYARGMPZSA-N	-1	2	531.565	4.565	50	10		KJCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1	ZINC000008769417	553140587	/nfs/dbraw/zinc/14/05/87/553140587.db2.gz	OBWUCTPVFYPNSV-AUWJEWJLSA-N	-1	2	507.724	4.635	50	10		KJCALM
CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1	ZINC000008914008	553185693	/nfs/dbraw/zinc/18/56/93/553185693.db2.gz	KTGMAWQFCIDFIB-YBEGLDIGSA-N	-1	2	501.333	4.717	50	10		KJCALM
O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)c1	ZINC000009891808	553314429	/nfs/dbraw/zinc/31/44/29/553314429.db2.gz	MJMNBLCVIQMEIL-YBFXNURJSA-N	-1	2	511.317	4.937	50	10		KJCALM
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)C1=O	ZINC000009934787	553318192	/nfs/dbraw/zinc/31/81/92/553318192.db2.gz	UIMZVCBOOXPDTB-XDHOZWIPSA-N	-1	2	507.930	4.511	50	10		KJCALM
CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[n-]1	ZINC000015962496	553546881	/nfs/dbraw/zinc/54/68/81/553546881.db2.gz	DUEFPDPLOJSIBI-SFQUDFHCSA-N	-1	2	511.405	4.837	50	10		KJCALM
CCSc1nnc(-c2cc(Br)ccc2NC=C2C(=O)N(c3ccccc3)N=C2C)c(=O)[n-]1	ZINC000015962496	553546880	/nfs/dbraw/zinc/54/68/80/553546880.db2.gz	DUEFPDPLOJSIBI-SFQUDFHCSA-N	-1	2	511.405	4.837	50	10		KJCALM
CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)c1	ZINC000033149454	553911430	/nfs/dbraw/zinc/91/14/30/553911430.db2.gz	QCZLNUHMHQBOSB-LPYMAVHISA-N	-1	2	516.506	4.878	50	10		KJCALM
O=C([O-])c1cccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)c1	ZINC000033353941	553927550	/nfs/dbraw/zinc/92/75/50/553927550.db2.gz	BDGKRRGVOMGZHW-WCIBSUBMSA-N	-1	2	534.082	4.964	50	10		KJCALM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(O)c(I)c3)C2=O)c1	ZINC000038216495	554274407	/nfs/dbraw/zinc/27/44/07/554274407.db2.gz	IZLOCMCQWZHOBK-AWNIVKPZSA-N	-1	2	541.139	4.883	50	10		KJCALM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(O)c(I)c3)C2=O)cc1	ZINC000053226051	554330017	/nfs/dbraw/zinc/33/00/17/554330017.db2.gz	GFWMLTLNSUMCRK-NTUHNPAUSA-N	-1	2	557.138	4.665	50	10		KJCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000097960511	553871992	/nfs/dbraw/zinc/87/19/92/553871992.db2.gz	RGXPDYJOJPTGOP-QGMBQPNBSA-N	-1	2	550.907	4.861	50	10		KJCALM
O=C([O-])c1ccc(COc2ccc(Br)cc2C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000097960512	553871946	/nfs/dbraw/zinc/87/19/46/553871946.db2.gz	JMEGGAPTSWGCBN-VXLYETTFSA-N	-1	2	565.332	4.962	50	10		KJCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(I)c3)C2=O)cc1Cl	ZINC000097960592	553873055	/nfs/dbraw/zinc/87/30/55/553873055.db2.gz	INKSCZVIKXNBFB-QCDXTXTGSA-N	-1	2	619.593	4.986	50	10		KJCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000097960593	553873047	/nfs/dbraw/zinc/87/30/47/553873047.db2.gz	BNCSZYYFFLQEBM-NSIKDUERSA-N	-1	2	537.750	4.780	50	10		KJCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000097960594	553873025	/nfs/dbraw/zinc/87/30/25/553873025.db2.gz	LGUDEPYKYUMWAK-NSIKDUERSA-N	-1	2	584.750	4.622	50	10		KJCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1	ZINC000097961102	553875399	/nfs/dbraw/zinc/87/53/99/553875399.db2.gz	ANFOLQUGOKDFHR-QGMBQPNBSA-N	-1	2	595.358	4.970	50	10		KJCALM
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000097971863	553963453	/nfs/dbraw/zinc/96/34/53/553963453.db2.gz	KKTYYSYVPYMWLC-INIZCTEOSA-N	-1	2	574.494	4.641	50	10	biogenic	KJCALM
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000097971864	553963579	/nfs/dbraw/zinc/96/35/79/553963579.db2.gz	KKTYYSYVPYMWLC-MRXNPFEDSA-N	-1	2	574.494	4.641	50	10	biogenic	KJCALM
COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000097972051	553965334	/nfs/dbraw/zinc/96/53/34/553965334.db2.gz	XWADIHYPVCFNQW-INIZCTEOSA-N	-1	2	574.494	4.641	50	10	biogenic	KJCALM
COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000097972052	553965325	/nfs/dbraw/zinc/96/53/25/553965325.db2.gz	XWADIHYPVCFNQW-MRXNPFEDSA-N	-1	2	574.494	4.641	50	10	biogenic	KJCALM
Cc1cc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)ccc1Br	ZINC000100100984	554219888	/nfs/dbraw/zinc/21/98/88/554219888.db2.gz	RTCYHPCZYVCGSQ-DEDYPNTBSA-N	-1	2	535.350	4.701	50	10		KJCALM
Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)ccc1Br	ZINC000100100994	554219874	/nfs/dbraw/zinc/21/98/74/554219874.db2.gz	NWXPALITGGDDTF-BKUYFWCQSA-N	-1	2	535.350	4.701	50	10		KJCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100159850	554234010	/nfs/dbraw/zinc/23/40/10/554234010.db2.gz	GAKNSHXKUDPMAL-FYJGNVAPSA-N	-1	2	549.377	4.955	50	10		KJCALM
O=C1[N-]N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1	ZINC000100166373	554236829	/nfs/dbraw/zinc/23/68/29/554236829.db2.gz	LAJGHIFJDGJPAX-UYRXBGFRSA-N	-1	2	560.535	4.684	50	10		KJCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100205781	554248042	/nfs/dbraw/zinc/24/80/42/554248042.db2.gz	MNEFXOZVPGEMJX-UDWIEESQSA-N	-1	2	535.350	4.701	50	10		KJCALM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2Br)cc1	ZINC000100215893	554250274	/nfs/dbraw/zinc/25/02/74/554250274.db2.gz	SJZJAFPPQWCJBW-YBFXNURJSA-N	-1	2	539.313	4.532	50	10		KJCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100215913	554250263	/nfs/dbraw/zinc/25/02/63/554250263.db2.gz	INMLIXLXCJAWBW-VXLYETTFSA-N	-1	2	541.343	4.946	50	10		KJCALM
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1	ZINC000100228772	554254414	/nfs/dbraw/zinc/25/44/14/554254414.db2.gz	RBFLSHFAZGUMFR-OCOZRVBESA-N	-1	2	527.584	4.658	50	10		KJCALM
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100235778	554258366	/nfs/dbraw/zinc/25/83/66/554258366.db2.gz	ARVGCKWSPSXTML-FYJGNVAPSA-N	-1	2	565.376	4.791	50	10		KJCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100345121	554329925	/nfs/dbraw/zinc/32/99/25/554329925.db2.gz	INMLIXLXCJAWBW-GRSHGNNSSA-N	-1	2	541.343	4.946	50	10		KJCALM
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)N=C3C)cc2)nc(OC)n1	ZINC000100374195	554358802	/nfs/dbraw/zinc/35/88/02/554358802.db2.gz	SWPXRRXYZBCPJH-LFIBNONCSA-N	-1	2	597.868	4.973	50	10		KJCALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100573940	554422530	/nfs/dbraw/zinc/42/25/30/554422530.db2.gz	YDTOVDGYXCSYRP-HZHRSRAPSA-N	-1	2	528.561	4.936	50	10		KJCALM
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1	ZINC000101125982	554645166	/nfs/dbraw/zinc/64/51/66/554645166.db2.gz	RBFLSHFAZGUMFR-IZHYLOQSSA-N	-1	2	527.584	4.658	50	10		KJCALM
CCOC(=O)C(C(=O)OCC)c1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1[N-]S(=O)(=O)c1cccs1	ZINC000102630416	554989343	/nfs/dbraw/zinc/98/93/43/554989343.db2.gz	NRBKUZFUEQCISM-UHFFFAOYSA-N	-1	2	608.741	4.774	50	10		KJCALM
COC(=O)C[C@H](c1ccc(-c2ccccc2C(=O)[O-])o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000108448255	571424074	/nfs/dbraw/zinc/42/40/74/571424074.db2.gz	LTAQIXPFPPJWNL-MRXNPFEDSA-N	-1	2	574.494	4.641	50	10	biogenic	KJCALM
COC(=O)C[C@@H](c1ccc(-c2ccccc2C(=O)[O-])o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000108448257	571424039	/nfs/dbraw/zinc/42/40/39/571424039.db2.gz	LTAQIXPFPPJWNL-INIZCTEOSA-N	-1	2	574.494	4.641	50	10	biogenic	KJCALM
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)cc1	ZINC000108448844	571424611	/nfs/dbraw/zinc/42/46/11/571424611.db2.gz	SIAPZMHOVZCKQN-HNNXBMFYSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)cc1	ZINC000108448844	571424609	/nfs/dbraw/zinc/42/46/09/571424609.db2.gz	SIAPZMHOVZCKQN-HNNXBMFYSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)cc1	ZINC000108448845	571424594	/nfs/dbraw/zinc/42/45/94/571424594.db2.gz	SIAPZMHOVZCKQN-OAHLLOKOSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)cc1	ZINC000108448845	571424592	/nfs/dbraw/zinc/42/45/92/571424592.db2.gz	SIAPZMHOVZCKQN-OAHLLOKOSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccccc1-c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1	ZINC000108450360	571425231	/nfs/dbraw/zinc/42/52/31/571425231.db2.gz	DQZSTLRLDDTQOH-HNNXBMFYSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccccc1-c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1	ZINC000108450360	571425230	/nfs/dbraw/zinc/42/52/30/571425230.db2.gz	DQZSTLRLDDTQOH-HNNXBMFYSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccccc1-c1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1	ZINC000108450363	571425203	/nfs/dbraw/zinc/42/52/03/571425203.db2.gz	DQZSTLRLDDTQOH-OAHLLOKOSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccccc1-c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1	ZINC000108450363	571425201	/nfs/dbraw/zinc/42/52/01/571425201.db2.gz	DQZSTLRLDDTQOH-OAHLLOKOSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1cccc(-c2ccc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)c1	ZINC000108451330	571425729	/nfs/dbraw/zinc/42/57/29/571425729.db2.gz	SPBIGAKSKGYXBN-HNNXBMFYSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1cccc(-c2ccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)c1	ZINC000108451330	571425727	/nfs/dbraw/zinc/42/57/27/571425727.db2.gz	SPBIGAKSKGYXBN-HNNXBMFYSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1cccc(-c2ccc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)o2)c1	ZINC000108451331	571425634	/nfs/dbraw/zinc/42/56/34/571425634.db2.gz	SPBIGAKSKGYXBN-OAHLLOKOSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1cccc(-c2ccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)o2)c1	ZINC000108451331	571425633	/nfs/dbraw/zinc/42/56/33/571425633.db2.gz	SPBIGAKSKGYXBN-OAHLLOKOSA-N	-1	2	542.452	4.682	50	10	biogenic	KJCALM
O=C([O-])c1ccc(COc2c(I)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)cc2I)cc1	ZINC000150381581	571467123	/nfs/dbraw/zinc/46/71/23/571467123.db2.gz	LKHGRLYTSRKTJS-VCHYOVAHSA-N	-1	2	694.219	4.839	50	10		KJCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1	ZINC000150491672	571517257	/nfs/dbraw/zinc/51/72/57/571517257.db2.gz	XPFHYAXMOPABAK-GRSHGNNSSA-N	-1	2	724.245	4.848	50	10		KJCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000409065114	1066226779	/nfs/dbraw/zinc/22/67/79/1066226779.db2.gz	GFRMMIUVOFBSME-CPNJWEJPSA-N	-1	2	520.925	4.682	50	10		KJCALM