smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H]1CC[C@H](C(=O)NNC(=O)c2csc(N3CCOCC3)n2)C1	ZINC001574578700	962092586	/nfs/dbraw/zinc/09/25/86/962092586.db2.gz	LLYIQFMFOMZEEY-VHSXEESVSA-N	-1	2	368.415	0.242	20	50		FCGDLM
CC(C)[C@H](NC(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC000736375029	978325967	/nfs/dbraw/zinc/32/59/67/978325967.db2.gz	MYQJDRKUSXYLAD-JTQLQIEISA-N	-1	2	371.419	0.033	20	50		FCGDLM
O=C([O-])C1(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)CC=CC1	ZINC001594779020	953612210	/nfs/dbraw/zinc/61/22/10/953612210.db2.gz	IMOSTVQXUCXHNX-UHFFFAOYSA-N	-1	2	366.399	0.162	20	50		FCGDLM
Cc1ccc(C(=O)NNC(=O)NC[C@H]2CCC3(CC(C(=O)[O-])C3)O2)o1	ZINC001574357849	961010925	/nfs/dbraw/zinc/01/09/25/961010925.db2.gz	ZDIIYUSFORGOJO-NOEPWBJOSA-N	-1	2	351.359	0.944	20	50		FCGDLM
CC(C)(C)OC(=O)N1CC[C@H]1C(=O)NNC(=O)c1cc(C(=O)[O-])co1	ZINC001589992087	988901007	/nfs/dbraw/zinc/90/10/07/988901007.db2.gz	OFHDBHYSBHPXBB-VIFPVBQESA-N	-1	2	353.331	0.748	20	50		FCGDLM
CC(C)(C)OC(=O)NCCC(=O)NNC(=O)c1csc(C(=O)[O-])n1	ZINC001590178449	989523759	/nfs/dbraw/zinc/52/37/59/989523759.db2.gz	SYIKHWWKXDWCHX-UHFFFAOYSA-N	-1	2	358.376	0.517	20	50		FCGDLM
COc1ccc(NC(=S)NNC(=O)c2csc(C(=O)[O-])n2)cn1	ZINC001599596814	993758719	/nfs/dbraw/zinc/75/87/19/993758719.db2.gz	YPKKXQNRFDCPNL-UHFFFAOYSA-N	-1	2	353.385	0.876	20	50		FCGDLM
Cc1cccc(C(=O)NNC(=O)C2=NN(c3ccccc3)[C@H](C(=O)[O-])C2)n1	ZINC001594387889	958692030	/nfs/dbraw/zinc/69/20/30/958692030.db2.gz	MFOYOGSKSJTWCJ-HNNXBMFYSA-N	-1	2	367.365	0.871	20	50		FCGDLM
O=C([O-])[C@@H]1CC(C(=O)NNC(=O)c2ccccn2)=NN1c1ccccc1	ZINC000740455803	955259147	/nfs/dbraw/zinc/25/91/47/955259147.db2.gz	MCJBUEMBXGJQMY-AWEZNQCLSA-N	-1	2	353.338	0.562	20	50		FCGDLM
CC(C)(C)[C@H](C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC001588633367	959628398	/nfs/dbraw/zinc/62/83/98/959628398.db2.gz	HXERGLJXKINTSK-JTQLQIEISA-N	-1	2	370.431	0.488	20	50		FCGDLM
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)NNC(=O)c1cc(C(=O)[O-])co1	ZINC001589992086	988900896	/nfs/dbraw/zinc/90/08/96/988900896.db2.gz	OFHDBHYSBHPXBB-SECBINFHSA-N	-1	2	353.331	0.748	20	50		FCGDLM
CC(C)(C)OC(=O)NCC(=O)NNC(=O)c1ccc(/C=C/C(=O)[O-])o1	ZINC001590150528	989450708	/nfs/dbraw/zinc/45/07/08/989450708.db2.gz	NTYLINIJZBOEFK-FNORWQNLSA-N	-1	2	353.331	0.663	20	50		FCGDLM
CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)c1cccc(C(=O)[O-])n1	ZINC000736283941	978316803	/nfs/dbraw/zinc/31/68/03/978316803.db2.gz	UASMCZIABQYBGZ-UHFFFAOYSA-N	-1	2	367.362	0.249	20	50		FCGDLM
CC(C)(C(=O)[O-])c1ccc(NC(=O)C(=O)NNC(=O)c2ccccn2)cc1	ZINC001589632645	987544294	/nfs/dbraw/zinc/54/42/94/987544294.db2.gz	OAMUWSPIYKUXJV-UHFFFAOYSA-N	-1	2	370.365	0.844	20	50		FCGDLM
Cc1cccc(C(=O)NNC(=O)C2=NN(c3ccccc3)[C@@H](C(=O)[O-])C2)n1	ZINC001594387893	958691785	/nfs/dbraw/zinc/69/17/85/958691785.db2.gz	MFOYOGSKSJTWCJ-OAHLLOKOSA-N	-1	2	367.365	0.871	20	50		FCGDLM
O=C(NNC(=O)c1ccc(Cl)cc1[O-])c1ccc(-c2nn[nH]n2)nc1	ZINC000738137711	945248187	/nfs/dbraw/zinc/24/81/87/945248187.db2.gz	YMFPFMFBISTRRI-UHFFFAOYSA-N	-1	2	359.733	0.696	20	50		FCGDLM
O=C([O-])CSCCNC(=O)NNC(=O)C(F)(F)Oc1ccccc1	ZINC000833262564	600770596	/nfs/dbraw/zinc/77/05/96/600770596.db2.gz	UUYPQPUPBATIEI-UHFFFAOYSA-N	-1	2	363.342	0.806	20	50		FCGDLM
O=C([O-])CCCCC(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC001574699377	962674857	/nfs/dbraw/zinc/67/48/57/962674857.db2.gz	IQQFSZHZNULEEB-UHFFFAOYSA-N	-1	2	356.404	0.386	20	50		FCGDLM
CC1(C)C[C@]1(C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC001589218989	956751641	/nfs/dbraw/zinc/75/16/41/956751641.db2.gz	FUALQKRQFFMMEO-OAHLLOKOSA-N	-1	2	368.415	0.242	20	50		FCGDLM
O=C([O-])c1cccc(C(=O)NNC(=O)C2CCN(c3ncccn3)CC2)n1	ZINC000740214740	978672696	/nfs/dbraw/zinc/67/26/96/978672696.db2.gz	JADBBJWNCDXABT-UHFFFAOYSA-N	-1	2	370.369	0.247	20	50		FCGDLM
C=C(CCC(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC001588630099	983741150	/nfs/dbraw/zinc/74/11/50/983741150.db2.gz	DBXRTAFWBYLZFW-UHFFFAOYSA-N	-1	2	354.388	0.162	20	50		FCGDLM
O=C([O-])C1=NO[C@H](C(=O)NNC(=O)c2ccc(COc3ccccc3)o2)C1	ZINC001611362032	971010415	/nfs/dbraw/zinc/01/04/15/971010415.db2.gz	MNWFMARFEKHBHQ-AWEZNQCLSA-N	-1	2	373.321	0.849	20	50		FCGDLM
O=C([O-])Cn1cccc(C(=O)NNC(=O)c2nc3ccccc3s2)c1=O	ZINC001606355378	973811280	/nfs/dbraw/zinc/81/12/80/973811280.db2.gz	QXTMGTQQDBKXKK-UHFFFAOYSA-N	-1	2	372.362	0.617	20	50		FCGDLM
CC(C)(C)[C@@H](C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC001588633384	959629096	/nfs/dbraw/zinc/62/90/96/959629096.db2.gz	HXERGLJXKINTSK-SNVBAGLBSA-N	-1	2	370.431	0.488	20	50		FCGDLM
COCc1cc(NC(=O)C(=O)NNC(=O)c2ccccn2)cc(C(=O)[O-])c1	ZINC001599284149	996945278	/nfs/dbraw/zinc/94/52/78/996945278.db2.gz	FJFJAYBWWOECQP-UHFFFAOYSA-N	-1	2	372.337	0.326	20	50		FCGDLM
Cc1[nH]c(=O)c(-c2nnn[n-]2)c(C)c1CCC(=O)NNc1ncc(F)cn1	ZINC000826232882	608037919	/nfs/dbraw/zinc/03/79/19/608037919.db2.gz	MDKLHFGSYFFUBJ-UHFFFAOYSA-N	-1	2	373.352	0.589	20	50		FCGDLM
Cc1[nH]c(=O)c(-c2nn[n-]n2)c(C)c1CCC(=O)NNc1ncc(F)cn1	ZINC000826232882	608037920	/nfs/dbraw/zinc/03/79/20/608037920.db2.gz	MDKLHFGSYFFUBJ-UHFFFAOYSA-N	-1	2	373.352	0.589	20	50		FCGDLM
CC[C@H](CNC(=O)NNC(=O)c1csc(N2CCOCC2)n1)C(=O)[O-]	ZINC001603560726	973673931	/nfs/dbraw/zinc/67/39/31/973673931.db2.gz	GWLOGABBDCNKHQ-SECBINFHSA-N	-1	2	371.419	0.035	20	50		FCGDLM
O=C([O-])[C@H]1CC(C(=O)NNC(=O)c2ccccn2)=NN1c1ccccc1	ZINC000740455804	955259429	/nfs/dbraw/zinc/25/94/29/955259429.db2.gz	MCJBUEMBXGJQMY-CQSZACIVSA-N	-1	2	353.338	0.562	20	50		FCGDLM
O=C([O-])CC1(C(=O)NNC(=O)c2n[nH]c3c2CCCC3)CCOCC1	ZINC001606071974	973220679	/nfs/dbraw/zinc/22/06/79/973220679.db2.gz	SMEXPEIQIOYKCF-UHFFFAOYSA-N	-1	2	350.375	0.321	20	50		FCGDLM
C[C@@H](Cc1ccc(NC(=O)C(=O)NNC(=O)c2ccccn2)cc1)C(=O)[O-]	ZINC001592858138	979669977	/nfs/dbraw/zinc/66/99/77/979669977.db2.gz	OQOONMGFRHFPDH-NSHDSACASA-N	-1	2	370.365	0.745	20	50		FCGDLM
O=C([O-])[C@@H]1CN(C(=O)NNC(=O)C(F)(F)Oc2ccccc2)CCO1	ZINC000819314906	955440544	/nfs/dbraw/zinc/44/05/44/955440544.db2.gz	PODXHWVKCBEWKH-JTQLQIEISA-N	-1	2	359.285	0.184	20	50		FCGDLM
Cc1cccc(C(=O)NNC(=O)NC[C@H]2CCC3(CC(C(=O)[O-])C3)O2)n1	ZINC001574389910	961164664	/nfs/dbraw/zinc/16/46/64/961164664.db2.gz	VTQWSXFEMXLEBU-VMBJYNEYSA-N	-1	2	362.386	0.746	20	50		FCGDLM
Cc1cccc(C(=O)NNC(=O)NC[C@@H]2CCC3(CC(C(=O)[O-])C3)O2)n1	ZINC001574389907	961165032	/nfs/dbraw/zinc/16/50/32/961165032.db2.gz	VTQWSXFEMXLEBU-JKGQDXBKSA-N	-1	2	362.386	0.746	20	50		FCGDLM
O=C([O-])c1cc(OC(=O)Cn2[nH]cc3c(=O)ncnc2-3)ccc1[N+](=O)[O-]	ZINC000739355337	978632026	/nfs/dbraw/zinc/63/20/26/978632026.db2.gz	HURJQZNKHFTQJS-UHFFFAOYSA-N	-1	2	359.254	0.283	20	50		FCGDLM
O=C([O-])c1cn(CC(=O)NNC(=O)c2cc(-c3ccccc3)on2)nn1	ZINC000833120781	601273756	/nfs/dbraw/zinc/27/37/56/601273756.db2.gz	FCKYTBJYLUGDOJ-UHFFFAOYSA-N	-1	2	356.298	0.093	20	50		FCGDLM
CC(C)(C)OC(=O)N1CC[C@H]1C(=O)NNC(=O)c1cc(C(=O)[O-])ccn1	ZINC001589991774	988900108	/nfs/dbraw/zinc/90/01/08/988900108.db2.gz	LWIGJFQVFWTTDD-NSHDSACASA-N	-1	2	364.358	0.550	20	50		FCGDLM
COc1cc(C(=O)[O-])ccc1NC(=O)C(=O)NNC(=O)c1cccc(C)n1	ZINC001599369550	998388342	/nfs/dbraw/zinc/38/83/42/998388342.db2.gz	AMXFFWWQZSNDBB-UHFFFAOYSA-N	-1	2	372.337	0.497	20	50		FCGDLM
CC(C)(C)OC(=O)NCC(=O)NNC(=O)c1ccc(/C=C\C(=O)[O-])o1	ZINC001590150527	989450963	/nfs/dbraw/zinc/45/09/63/989450963.db2.gz	NTYLINIJZBOEFK-ALCCZGGFSA-N	-1	2	353.331	0.663	20	50		FCGDLM
O=C([O-])C1=NO[C@@H](C(=O)NNC(=O)c2ccc(COc3ccccc3)o2)C1	ZINC001611362033	971010686	/nfs/dbraw/zinc/01/06/86/971010686.db2.gz	MNWFMARFEKHBHQ-CQSZACIVSA-N	-1	2	373.321	0.849	20	50		FCGDLM
O=C([O-])C1(C(=O)NNC(=O)c2cc(-c3ccccc3)on2)CCOCC1	ZINC001594783270	953655193	/nfs/dbraw/zinc/65/51/93/953655193.db2.gz	YATXJWVBTTVIRZ-UHFFFAOYSA-N	-1	2	359.338	0.984	20	50		FCGDLM
CC(C)[C@@H](NC(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC000736375030	978325661	/nfs/dbraw/zinc/32/56/61/978325661.db2.gz	MYQJDRKUSXYLAD-SNVBAGLBSA-N	-1	2	371.419	0.033	20	50		FCGDLM
CN(CCCC(=O)NNC(=O)c1csc(N2CCOCC2)n1)C(=O)[O-]	ZINC000737427320	978407796	/nfs/dbraw/zinc/40/77/96/978407796.db2.gz	PXFLDKNRRCCLCE-UHFFFAOYSA-N	-1	2	371.419	0.131	20	50		FCGDLM
C[C@H](Cc1ccc(NC(=O)C(=O)NNC(=O)c2ccccn2)cc1)C(=O)[O-]	ZINC001592858137	979669945	/nfs/dbraw/zinc/66/99/45/979669945.db2.gz	OQOONMGFRHFPDH-LLVKDONJSA-N	-1	2	370.365	0.745	20	50		FCGDLM
CCn1nc(C(=O)NNC(=O)c2ccc(C(=O)[O-])o2)c2ccccc2c1=O	ZINC001597927389	989874614	/nfs/dbraw/zinc/87/46/14/989874614.db2.gz	HEDIYYIXFUPHEZ-UHFFFAOYSA-N	-1	2	370.321	0.782	20	50		FCGDLM
COc1ccccc1NCC(=O)NNC(=O)c1csc(C(=O)[O-])n1	ZINC001599715271	991443359	/nfs/dbraw/zinc/44/33/59/991443359.db2.gz	BXRASSRSNQGAGR-UHFFFAOYSA-N	-1	2	350.356	0.723	20	50		FCGDLM
COc1cc(NC(=O)C(=O)NNC(=O)c2ccc(C)o2)ccc1C(=O)[O-]	ZINC001599429732	997737837	/nfs/dbraw/zinc/73/78/37/997737837.db2.gz	HJNCNRFQTXCQSV-UHFFFAOYSA-N	-1	2	361.310	0.695	20	50		FCGDLM
O=C([O-])CCCCNC(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC000821518812	955510799	/nfs/dbraw/zinc/51/07/99/955510799.db2.gz	OHAOSUFOMBPMSA-UHFFFAOYSA-N	-1	2	371.419	0.179	20	50		FCGDLM
CC(C)(CNC(=O)NNC(=O)c1csc(N2CCOCC2)n1)C(=O)[O-]	ZINC000826585604	601665119	/nfs/dbraw/zinc/66/51/19/601665119.db2.gz	PSJACJFUPGAXCM-UHFFFAOYSA-N	-1	2	371.419	0.035	20	50		FCGDLM
CC(C)(CC(=O)[O-])CC(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC000833454211	605679019	/nfs/dbraw/zinc/67/90/19/605679019.db2.gz	GIJPXUVBSQEKJS-UHFFFAOYSA-N	-1	2	370.431	0.632	20	50		FCGDLM
O=C([O-])[C@H]1CN(C(=O)NNC(=O)C(F)(F)Oc2ccccc2)CCO1	ZINC000819314907	955441176	/nfs/dbraw/zinc/44/11/76/955441176.db2.gz	PODXHWVKCBEWKH-SNVBAGLBSA-N	-1	2	359.285	0.184	20	50		FCGDLM
CC1(C)C[C@@]1(C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC001589218987	956751277	/nfs/dbraw/zinc/75/12/77/956751277.db2.gz	FUALQKRQFFMMEO-HNNXBMFYSA-N	-1	2	368.415	0.242	20	50		FCGDLM
O=C([O-])C1(C(=O)NNC(=O)c2n[nH]c3c2CCCC3)CCSCC1	ZINC001605815914	972547932	/nfs/dbraw/zinc/54/79/32/972547932.db2.gz	YRAGGDFTJGSSPA-UHFFFAOYSA-N	-1	2	352.416	0.648	20	50		FCGDLM
CCC(CC)(C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1	ZINC001589475703	954956153	/nfs/dbraw/zinc/95/61/53/954956153.db2.gz	HVERCZKCFRRIQJ-UHFFFAOYSA-N	-1	2	370.431	0.632	20	50		FCGDLM
CC[C@@H](CNC(=O)NNC(=O)c1csc(N2CCOCC2)n1)C(=O)[O-]	ZINC001603560727	973674048	/nfs/dbraw/zinc/67/40/48/973674048.db2.gz	GWLOGABBDCNKHQ-VIFPVBQESA-N	-1	2	371.419	0.035	20	50		FCGDLM
COc1cc(NC(=O)C(=O)NNC(=O)c2ccccn2)ccc1C(=O)[O-]	ZINC001599430235	997746954	/nfs/dbraw/zinc/74/69/54/997746954.db2.gz	REJRKCZRZDNPFO-UHFFFAOYSA-N	-1	2	358.310	0.188	20	50		FCGDLM
COc1ccc(C(=O)[O-])c(NC(=O)C(=O)NNC(=O)c2ccccn2)c1	ZINC001599488807	996901518	/nfs/dbraw/zinc/90/15/18/996901518.db2.gz	IFTXOFRZUBIVAB-UHFFFAOYSA-N	-1	2	358.310	0.188	20	50		FCGDLM
O=C([O-])CN1CCC[C@H](C(=O)NN=c2[nH]c(C(F)(F)F)cs2)C1=O	ZINC001595084344	951714747	/nfs/dbraw/zinc/71/47/47/951714747.db2.gz	UVBHYSNAVSNCNJ-ZCFIWIBFSA-N	-1	2	366.321	0.928	20	50		FCGDLM
O=C([O-])CN1CCC[C@@H](C(=O)NN=c2[nH]c(C(F)(F)F)cs2)C1=O	ZINC001595084341	951714899	/nfs/dbraw/zinc/71/48/99/951714899.db2.gz	UVBHYSNAVSNCNJ-LURJTMIESA-N	-1	2	366.321	0.928	20	50		FCGDLM
O=C([O-])CC1(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)CCC1	ZINC001594976388	950918891	/nfs/dbraw/zinc/91/88/91/950918891.db2.gz	PIKOPGGLTOWFKM-UHFFFAOYSA-N	-1	2	368.415	0.386	20	50		FCGDLM
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)NNC(=O)c1cc(C(=O)[O-])ccn1	ZINC001589991773	988900069	/nfs/dbraw/zinc/90/00/69/988900069.db2.gz	LWIGJFQVFWTTDD-LLVKDONJSA-N	-1	2	364.358	0.550	20	50		FCGDLM
Cc1ccc(C(=O)NNC(=O)NC[C@@H]2CCC3(CC(C(=O)[O-])C3)O2)o1	ZINC001574357839	961011224	/nfs/dbraw/zinc/01/12/24/961011224.db2.gz	ZDIIYUSFORGOJO-CSJGVYOVSA-N	-1	2	351.359	0.944	20	50		FCGDLM