smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCC[N@@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)CC[C@@H]2C1	ZINC001164859182	720876386	/nfs/dbraw/zinc/87/63/86/720876386.db2.gz	LYKWRYZDAJAOFQ-MBOZVWFJSA-N	1	0	439.516	1.583	20	30		IDEDRO
C[NH+]1CCN(Cc2cn3c(n2)CN(c2cc(C#N)c4cc([N+](=O)[O-])ccc4n2)CC3)CC1	ZINC001164794367	721521827	/nfs/dbraw/zinc/52/18/27/721521827.db2.gz	CIRSSHKYFMMGRM-UHFFFAOYSA-N	1	0	432.488	1.979	20	30		IDEDRO
CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCCO[C@@]2(C[NH2+]CCOC2)C1	ZINC001164424538	718915327	/nfs/dbraw/zinc/91/53/27/718915327.db2.gz	NXZZXEMYMKIRGI-SFHVURJKSA-N	1	0	444.866	1.914	20	30		IDEDRO
Cn1nnc2c1CCN(c1nc(C#N)c(C#N)nc1Cl)[C@H]2COCC[NH+]1CCCC1	ZINC001164719489	720182755	/nfs/dbraw/zinc/18/27/55/720182755.db2.gz	VMVNVKZNOPETTD-INIZCTEOSA-N	1	0	427.900	1.218	20	30		IDEDRO
CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1	ZINC001164743423	720792262	/nfs/dbraw/zinc/79/22/62/720792262.db2.gz	FYSKNDRHIYFHSZ-LZLYRXPVSA-N	1	0	437.504	1.557	20	30		IDEDRO
N#Cc1c2c(cnc1N1CCO[C@@]3(C1)COCCN(Cc1cccnc1)C3)C[NH2+]CCC2	ZINC001164911007	721768478	/nfs/dbraw/zinc/76/84/78/721768478.db2.gz	DEFRLTBQPMBLKV-DEOSSOPVSA-N	1	0	434.544	1.492	20	30		IDEDRO
N#C[C@@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@H]2C1)S(=O)(=O)c1ccccc1	ZINC001164407320	718839556	/nfs/dbraw/zinc/83/95/56/718839556.db2.gz	UYSZSFZNBPULHX-UWJYYQICSA-N	1	0	448.552	1.762	20	30		IDEDRO
CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCCO[C@]2(C[NH2+]CCOC2)C1	ZINC001164424524	718915417	/nfs/dbraw/zinc/91/54/17/718915417.db2.gz	NXZZXEMYMKIRGI-GOSISDBHSA-N	1	0	444.866	1.914	20	30		IDEDRO
C[NH+]1CCN(c2ccc(N3CCC[C@]4(C3)COCCN(c3cccc(C#N)n3)C4)nn2)CC1	ZINC001164664080	719358065	/nfs/dbraw/zinc/35/80/65/719358065.db2.gz	KDSFMZBKTFRRTB-XMMPIXPASA-N	1	0	448.575	1.618	20	30		IDEDRO
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164738959	720764504	/nfs/dbraw/zinc/76/45/04/720764504.db2.gz	HBSOMWFSSMCRLG-JFIYKMOQSA-N	1	0	445.483	1.542	20	30		IDEDRO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCn2cc(CN3CC[NH+](C)CC3)nc2C1	ZINC001164794005	721511432	/nfs/dbraw/zinc/51/14/32/721511432.db2.gz	ASRBYWRDQLHMNQ-UHFFFAOYSA-N	1	0	443.939	1.747	20	30		IDEDRO
CN(C)C(=O)C[NH+]1CCC2(CCCN2c2nccnc2[C@@H](C#N)C(=O)OC(C)(C)C)CC1	ZINC001165012123	721747638	/nfs/dbraw/zinc/74/76/38/721747638.db2.gz	AANSRIFCQIQGJN-QGZVFWFLSA-N	1	0	442.564	1.948	20	30		IDEDRO
CNC(=O)C[N@@H+]1CCCC12CCN(c1nccnc1[C@H](C#N)C(=O)OC(C)(C)C)CC2	ZINC001164689374	719750769	/nfs/dbraw/zinc/75/07/69/719750769.db2.gz	DCSDUHZINKKOQC-INIZCTEOSA-N	1	0	428.537	1.606	20	30		IDEDRO
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1	ZINC001164738965	720764096	/nfs/dbraw/zinc/76/40/96/720764096.db2.gz	HBSOMWFSSMCRLG-LZLYRXPVSA-N	1	0	445.483	1.542	20	30		IDEDRO
CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164743425	720791084	/nfs/dbraw/zinc/79/10/84/720791084.db2.gz	FYSKNDRHIYFHSZ-SOLBZPMBSA-N	1	0	437.504	1.557	20	30		IDEDRO
CSc1nc(Cl)c(C=NO)c(N2CCn3cc(CN4CC[NH+](C)CC4)nc3C2)n1	ZINC001164794735	721510881	/nfs/dbraw/zinc/51/08/81/721510881.db2.gz	UZXIYLKMGAZQDC-UHFFFAOYSA-N	1	0	436.973	1.624	20	30		IDEDRO
N#Cc1c2c(cnc1N1CCC3(CC1)C(=O)NCCN3Cc1ccccc1)C[NH2+]CCC2	ZINC001164948817	721968812	/nfs/dbraw/zinc/96/88/12/721968812.db2.gz	VOQONHQEAJONPG-UHFFFAOYSA-N	1	0	430.556	1.960	20	30		IDEDRO
N#C[C@@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@@H]2C1)S(=O)(=O)c1ccccc1	ZINC001164407319	718839449	/nfs/dbraw/zinc/83/94/49/718839449.db2.gz	UYSZSFZNBPULHX-UTKZUKDTSA-N	1	0	448.552	1.762	20	30		IDEDRO
C=CCNC(=O)c1cccnc1N1CCc2c(nnn2C)[C@H]1COCC[NH+]1CCCC1	ZINC001164716023	720196871	/nfs/dbraw/zinc/19/68/71/720196871.db2.gz	OLDSTRFFPLMSMK-LJQANCHMSA-N	1	0	425.537	1.342	20	30		IDEDRO
C[NH+]1CCN(c2ccc(N3CCC[C@@]4(C3)COCCN(c3cccc(C#N)n3)C4)nn2)CC1	ZINC001164664075	719358245	/nfs/dbraw/zinc/35/82/45/719358245.db2.gz	KDSFMZBKTFRRTB-DEOSSOPVSA-N	1	0	448.575	1.618	20	30		IDEDRO
COCC[N@@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)CC[C@H]2C1	ZINC001164859185	720876961	/nfs/dbraw/zinc/87/69/61/720876961.db2.gz	LYKWRYZDAJAOFQ-SQGPQFPESA-N	1	0	439.516	1.583	20	30		IDEDRO
COCC[N@@H+]1CCO[C@@H]2CN(c3nccnc3[C@H](C#N)C(=O)OC(C)(C)C)CC[C@@H]2C1	ZINC001164864715	720883913	/nfs/dbraw/zinc/88/39/13/720883913.db2.gz	WQXUPMYQEKIAJL-FGTMMUONSA-N	1	0	431.537	1.599	20	30		IDEDRO
Cn1nnc2c1CCN(c1nc(Cl)c(C#N)cc1C#N)[C@H]2COCC[NH+]1CCCC1	ZINC001164718392	720180973	/nfs/dbraw/zinc/18/09/73/720180973.db2.gz	PLIZGDOCZMRRQR-KRWDZBQOSA-N	1	0	426.912	1.823	20	30		IDEDRO
COC(=O)c1cc(C#N)cnc1N1CCc2c(nnn2C)[C@H]1COCC[NH+]1CCCC1	ZINC001164717172	720203000	/nfs/dbraw/zinc/20/30/00/720203000.db2.gz	UDAYINBLHMYMQI-GOSISDBHSA-N	1	0	425.493	1.085	20	30		IDEDRO
Cn1nnc2c1CCN(c1nc(C#N)c(C#N)nc1Cl)[C@@H]2COCC[NH+]1CCCC1	ZINC001164719490	720182760	/nfs/dbraw/zinc/18/27/60/720182760.db2.gz	VMVNVKZNOPETTD-MRXNPFEDSA-N	1	0	427.900	1.218	20	30		IDEDRO
COCC[N@@H+]1CCO[C@@H]2CN(c3nccnc3[C@@H](C#N)C(=O)OC(C)(C)C)CC[C@@H]2C1	ZINC001164864725	720884311	/nfs/dbraw/zinc/88/43/11/720884311.db2.gz	WQXUPMYQEKIAJL-KZNAEPCWSA-N	1	0	431.537	1.599	20	30		IDEDRO
C[NH+](C)CCNC(=O)c1noc2c1CN(c1c(C#N)cnc3cnc(Cl)cc31)CC2	ZINC001164749837	720948106	/nfs/dbraw/zinc/94/81/06/720948106.db2.gz	JWBKLCHKRCVYMF-UHFFFAOYSA-N	1	0	425.880	1.997	20	30		IDEDRO
N#Cc1c2c(cnc1N1CCO[C@]3(C1)COCCN(Cc1cccnc1)C3)C[NH2+]CCC2	ZINC001164911038	721768283	/nfs/dbraw/zinc/76/82/83/721768283.db2.gz	DEFRLTBQPMBLKV-XMMPIXPASA-N	1	0	434.544	1.492	20	30		IDEDRO
N#C[C@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@H]2C1)S(=O)(=O)c1ccccc1	ZINC001164407318	718839561	/nfs/dbraw/zinc/83/95/61/718839561.db2.gz	UYSZSFZNBPULHX-LAUBAEHRSA-N	1	0	448.552	1.762	20	30		IDEDRO
COC(=O)c1cc(C#N)cnc1N1CCc2c(nnn2C)[C@@H]1COCC[NH+]1CCCC1	ZINC001164717173	720202680	/nfs/dbraw/zinc/20/26/80/720202680.db2.gz	UDAYINBLHMYMQI-SFHVURJKSA-N	1	0	425.493	1.085	20	30		IDEDRO
CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164743411	720792176	/nfs/dbraw/zinc/79/21/76/720792176.db2.gz	FYSKNDRHIYFHSZ-JFIYKMOQSA-N	1	0	437.504	1.557	20	30		IDEDRO
C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)CC2	ZINC001164749985	720960278	/nfs/dbraw/zinc/96/02/78/720960278.db2.gz	IVDCYXYNTINGHH-UHFFFAOYSA-N	1	0	439.520	1.780	20	30		IDEDRO
CCOC(=O)c1cc(C)nc(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)c1C#N	ZINC001164868588	721268310	/nfs/dbraw/zinc/26/83/10/721268310.db2.gz	DFJOOSXQNDSTNS-UHFFFAOYSA-N	1	0	443.548	1.445	20	30		IDEDRO
CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ccc(C4(C#N)CCOCC4)cn3)CC2)C1	ZINC001164873494	721281690	/nfs/dbraw/zinc/28/16/90/721281690.db2.gz	NCXGOXOYRHCGCU-UHFFFAOYSA-N	1	0	441.576	1.660	20	30		IDEDRO
CNC(=O)C[N@@H+]1CCCC12CCN(c1nc3ccccc3nc1[C@H](C#N)C(=O)OC)CC2	ZINC001164690143	719742438	/nfs/dbraw/zinc/74/24/38/719742438.db2.gz	UMGISXJDGHPLRN-INIZCTEOSA-N	1	0	436.516	1.591	20	30		IDEDRO
CNC(=O)C[N@@H+]1CCCC12CCN(c1nc3ccccc3nc1[C@@H](C#N)C(=O)OC)CC2	ZINC001164690147	719743450	/nfs/dbraw/zinc/74/34/50/719743450.db2.gz	UMGISXJDGHPLRN-MRXNPFEDSA-N	1	0	436.516	1.591	20	30		IDEDRO
CNC(=O)C[N@@H+]1CCCC12CCN(c1nccnc1[C@@H](C#N)C(=O)OC(C)(C)C)CC2	ZINC001164689375	719749674	/nfs/dbraw/zinc/74/96/74/719749674.db2.gz	DCSDUHZINKKOQC-MRXNPFEDSA-N	1	0	428.537	1.606	20	30		IDEDRO
C=CCNC(=O)c1cccnc1N1CCc2c(nnn2C)[C@@H]1COCC[NH+]1CCCC1	ZINC001164716022	720197356	/nfs/dbraw/zinc/19/73/56/720197356.db2.gz	OLDSTRFFPLMSMK-IBGZPJMESA-N	1	0	425.537	1.342	20	30		IDEDRO
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164738967	720765697	/nfs/dbraw/zinc/76/56/97/720765697.db2.gz	HBSOMWFSSMCRLG-SOLBZPMBSA-N	1	0	445.483	1.542	20	30		IDEDRO
COCC[N@@H+]1CCO[C@@H]2CN(c3nccnc3[C@@H](C#N)C(=O)OC(C)(C)C)CC[C@H]2C1	ZINC001164864729	720883983	/nfs/dbraw/zinc/88/39/83/720883983.db2.gz	WQXUPMYQEKIAJL-RCCFBDPRSA-N	1	0	431.537	1.599	20	30		IDEDRO
CN(C)C(=O)C[NH+]1CCC2(CCCN2c2nccnc2[C@H](C#N)C(=O)OC(C)(C)C)CC1	ZINC001165012118	721747827	/nfs/dbraw/zinc/74/78/27/721747827.db2.gz	AANSRIFCQIQGJN-KRWDZBQOSA-N	1	0	442.564	1.948	20	30		IDEDRO
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1	ZINC001164738969	720765286	/nfs/dbraw/zinc/76/52/86/720765286.db2.gz	HBSOMWFSSMCRLG-XYJFISCASA-N	1	0	445.483	1.542	20	30		IDEDRO
CSc1nc(Cl)c(C=NO)c(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)n1	ZINC001164751546	720949865	/nfs/dbraw/zinc/94/98/65/720949865.db2.gz	TVOHRDUOOWBDIE-UHFFFAOYSA-N	1	0	439.929	1.502	20	30		IDEDRO
CCOC(=O)c1cc(C)nc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)c1C#N	ZINC001164750461	720950456	/nfs/dbraw/zinc/95/04/56/720950456.db2.gz	JXDUMSUJMHJALP-UHFFFAOYSA-N	1	0	426.477	1.281	20	30		IDEDRO
Cn1nnc2c1CCN(c1nc(Cl)c(C#N)cc1C#N)[C@@H]2COCC[NH+]1CCCC1	ZINC001164718394	720180678	/nfs/dbraw/zinc/18/06/78/720180678.db2.gz	PLIZGDOCZMRRQR-QGZVFWFLSA-N	1	0	426.912	1.823	20	30		IDEDRO
CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1	ZINC001164743427	720792771	/nfs/dbraw/zinc/79/27/71/720792771.db2.gz	FYSKNDRHIYFHSZ-XYJFISCASA-N	1	0	437.504	1.557	20	30		IDEDRO
COCC[N@@H+]1CCO[C@@H]2CN(c3nccnc3[C@H](C#N)C(=O)OC(C)(C)C)CC[C@H]2C1	ZINC001164864727	720883927	/nfs/dbraw/zinc/88/39/27/720883927.db2.gz	WQXUPMYQEKIAJL-OKZBNKHCSA-N	1	0	431.537	1.599	20	30		IDEDRO
C[NH+](C)CCNC(=O)c1noc2c1CN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)CC2	ZINC001164753368	720968331	/nfs/dbraw/zinc/96/83/31/720968331.db2.gz	DDBDDXAVKPONBV-UHFFFAOYSA-N	1	0	435.444	1.857	20	30		IDEDRO
C[NH+]1CCN(Cc2cn3c(n2)CN(c2nc(C#N)ccc2NC(=O)C(C)(C)C)CC3)CC1	ZINC001164796812	721516859	/nfs/dbraw/zinc/51/68/59/721516859.db2.gz	CTDRRRVPPSVPQB-UHFFFAOYSA-N	1	0	436.564	1.902	20	30		IDEDRO
CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCc2onc(C(=O)NCC[NH+](C)C)c2C1	ZINC001164749446	720951542	/nfs/dbraw/zinc/95/15/42/720951542.db2.gz	GLMYWDSQLKJUFA-UHFFFAOYSA-N	1	0	446.895	1.625	20	30		IDEDRO
CSc1nc(Cl)c(C#N)c(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)n1	ZINC001164876069	721260867	/nfs/dbraw/zinc/26/08/67/721260867.db2.gz	NLPDMCWKQBDIII-UHFFFAOYSA-N	1	0	438.985	1.731	20	30		IDEDRO
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1/C=N/OCC[NH3+]	ZINC000026976815	563038515	/nfs/dbraw/zinc/03/85/15/563038515.db2.gz	IBTISPLPBBHVSU-UVOOVGFISA-N	1	0	434.452	1.389	20	30	investigational	IDEDRO
CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CC(=O)NC2(CC[NH2+]CC2)C1	ZINC001164391599	718809327	/nfs/dbraw/zinc/80/93/27/718809327.db2.gz	WCJPZBTZMLBHIZ-UHFFFAOYSA-N	1	0	427.839	1.387	20	30		IDEDRO
N#C[C@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@@H]2C1)S(=O)(=O)c1ccccc1	ZINC001164407317	718839468	/nfs/dbraw/zinc/83/94/68/718839468.db2.gz	UYSZSFZNBPULHX-DYESRHJHSA-N	1	0	448.552	1.762	20	30		IDEDRO
COCC[N@@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OC)CC[C@@H]2C1	ZINC001164859178	720876283	/nfs/dbraw/zinc/87/62/83/720876283.db2.gz	LYKWRYZDAJAOFQ-FUHIMQAGSA-N	1	0	439.516	1.583	20	30		IDEDRO
COCC[N@@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OC)CC[C@H]2C1	ZINC001164859172	720876287	/nfs/dbraw/zinc/87/62/87/720876287.db2.gz	LYKWRYZDAJAOFQ-ABSDTBQOSA-N	1	0	439.516	1.583	20	30		IDEDRO