smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2nccc(N3CCC[C@]4(C3)COCCN(c3cccc(C#N)n3)C4)n2)CC1 ZINC001164665451 719359331 /nfs/dbraw/zinc/35/93/31/719359331.db2.gz XOASHTYPEOFYDR-XMMPIXPASA-N 1 1 448.575 1.618 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ccc(C4(C#N)CCOCC4)cn3)C2)C1 ZINC001164720775 720278209 /nfs/dbraw/zinc/27/82/09/720278209.db2.gz DPBRVZVQGADOMR-QFIPXVFZSA-N 1 1 427.549 1.318 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ccc(C4(C#N)CCOCC4)cn3)C2)C1 ZINC001164720775 720278219 /nfs/dbraw/zinc/27/82/19/720278219.db2.gz DPBRVZVQGADOMR-QFIPXVFZSA-N 1 1 427.549 1.318 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)CC[C@@H]2C1 ZINC001164859182 720876390 /nfs/dbraw/zinc/87/63/90/720876390.db2.gz LYKWRYZDAJAOFQ-MBOZVWFJSA-N 1 1 439.516 1.583 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ccc(C4(C#N)CCOCC4)cn3)C2)C1 ZINC001164720774 720277610 /nfs/dbraw/zinc/27/76/10/720277610.db2.gz DPBRVZVQGADOMR-JOCHJYFZSA-N 1 1 427.549 1.318 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ccc(C4(C#N)CCOCC4)cn3)C2)C1 ZINC001164720774 720277630 /nfs/dbraw/zinc/27/76/30/720277630.db2.gz DPBRVZVQGADOMR-JOCHJYFZSA-N 1 1 427.549 1.318 20 30 IDEDMO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164743423 720792274 /nfs/dbraw/zinc/79/22/74/720792274.db2.gz FYSKNDRHIYFHSZ-LZLYRXPVSA-N 1 1 437.504 1.557 20 30 IDEDMO N#CC(c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@H]2C1)S(=O)(=O)c1ccccc1 ZINC001164407320 718839557 /nfs/dbraw/zinc/83/95/57/718839557.db2.gz UYSZSFZNBPULHX-UWJYYQICSA-N 1 1 448.552 1.762 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3c(C#N)cnc4cnc(Cl)cc43)C2)C1 ZINC001164719941 720222927 /nfs/dbraw/zinc/22/29/27/720222927.db2.gz UUKMWCFDWFSDQT-NRFANRHFSA-N 1 1 428.924 1.820 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3c(C#N)cnc4cnc(Cl)cc43)C2)C1 ZINC001164719941 720222942 /nfs/dbraw/zinc/22/29/42/720222942.db2.gz UUKMWCFDWFSDQT-NRFANRHFSA-N 1 1 428.924 1.820 20 30 IDEDMO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164738959 720764512 /nfs/dbraw/zinc/76/45/12/720764512.db2.gz HBSOMWFSSMCRLG-JFIYKMOQSA-N 1 1 445.483 1.542 20 30 IDEDMO CSc1nc(Cl)c(C#N)c(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)n1 ZINC001164996107 722229077 /nfs/dbraw/zinc/22/90/77/722229077.db2.gz FLDIYCNBJCOXPT-UHFFFAOYSA-N 1 1 430.969 1.871 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C2)C1 ZINC001164722743 720304124 /nfs/dbraw/zinc/30/41/24/720304124.db2.gz LEYMXANAUPNPFR-QFIPXVFZSA-N 1 1 438.488 1.679 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C2)C1 ZINC001164722743 720304127 /nfs/dbraw/zinc/30/41/27/720304127.db2.gz LEYMXANAUPNPFR-QFIPXVFZSA-N 1 1 438.488 1.679 20 30 IDEDMO CSc1nc(Cl)c(C=NO)c(N2CCc3ncnc(N4CC[NH+](C)CC4)c3CC2)n1 ZINC001164996068 722231107 /nfs/dbraw/zinc/23/11/07/722231107.db2.gz CHXRHYPVVFFYDM-UHFFFAOYSA-N 1 1 448.984 1.807 20 30 IDEDMO CNC(=O)C[N@H+]1CCCC12CCN(c1nccnc1[C@H](C#N)C(=O)OC(C)(C)C)CC2 ZINC001164689374 719750774 /nfs/dbraw/zinc/75/07/74/719750774.db2.gz DCSDUHZINKKOQC-INIZCTEOSA-N 1 1 428.537 1.606 20 30 IDEDMO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164738965 720764107 /nfs/dbraw/zinc/76/41/07/720764107.db2.gz HBSOMWFSSMCRLG-LZLYRXPVSA-N 1 1 445.483 1.542 20 30 IDEDMO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164743425 720791100 /nfs/dbraw/zinc/79/11/00/720791100.db2.gz FYSKNDRHIYFHSZ-SOLBZPMBSA-N 1 1 437.504 1.557 20 30 IDEDMO N#CC(c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@@H]2C1)S(=O)(=O)c1ccccc1 ZINC001164407319 718839450 /nfs/dbraw/zinc/83/94/50/718839450.db2.gz UYSZSFZNBPULHX-UTKZUKDTSA-N 1 1 448.552 1.762 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)C2)C1 ZINC001164722001 720272292 /nfs/dbraw/zinc/27/22/92/720272292.db2.gz OESGTJYKGAFXLI-QHCPKHFHSA-N 1 1 442.564 1.603 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)C2)C1 ZINC001164722001 720272300 /nfs/dbraw/zinc/27/23/00/720272300.db2.gz OESGTJYKGAFXLI-QHCPKHFHSA-N 1 1 442.564 1.603 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)CC[C@H]2C1 ZINC001164859185 720876965 /nfs/dbraw/zinc/87/69/65/720876965.db2.gz LYKWRYZDAJAOFQ-SQGPQFPESA-N 1 1 439.516 1.583 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nccnc3[C@H](C#N)C(=O)OC(C)(C)C)CC[C@@H]2C1 ZINC001164864715 720883915 /nfs/dbraw/zinc/88/39/15/720883915.db2.gz WQXUPMYQEKIAJL-FGTMMUONSA-N 1 1 431.537 1.599 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3c(C#N)cnc4cnc(Cl)cc43)C2)C1 ZINC001164719943 720223182 /nfs/dbraw/zinc/22/31/82/720223182.db2.gz UUKMWCFDWFSDQT-OAQYLSRUSA-N 1 1 428.924 1.820 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3c(C#N)cnc4cnc(Cl)cc43)C2)C1 ZINC001164719943 720223184 /nfs/dbraw/zinc/22/31/84/720223184.db2.gz UUKMWCFDWFSDQT-OAQYLSRUSA-N 1 1 428.924 1.820 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)C2)C1 ZINC001164722000 720271762 /nfs/dbraw/zinc/27/17/62/720271762.db2.gz OESGTJYKGAFXLI-HSZRJFAPSA-N 1 1 442.564 1.603 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)C2)C1 ZINC001164722000 720271774 /nfs/dbraw/zinc/27/17/74/720271774.db2.gz OESGTJYKGAFXLI-HSZRJFAPSA-N 1 1 442.564 1.603 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nccnc3[C@@H](C#N)C(=O)OC(C)(C)C)CC[C@@H]2C1 ZINC001164864725 720884315 /nfs/dbraw/zinc/88/43/15/720884315.db2.gz WQXUPMYQEKIAJL-KZNAEPCWSA-N 1 1 431.537 1.599 20 30 IDEDMO N#CC(c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@H]2C1)S(=O)(=O)c1ccccc1 ZINC001164407318 718839562 /nfs/dbraw/zinc/83/95/62/718839562.db2.gz UYSZSFZNBPULHX-LAUBAEHRSA-N 1 1 448.552 1.762 20 30 IDEDMO C[NH+]1CCN(c2nccc(N3CCC[C@@]4(C3)COCCN(c3cccc(C#N)n3)C4)n2)CC1 ZINC001164665450 719359177 /nfs/dbraw/zinc/35/91/77/719359177.db2.gz XOASHTYPEOFYDR-DEOSSOPVSA-N 1 1 448.575 1.618 20 30 IDEDMO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C2)C1 ZINC001164722739 720304274 /nfs/dbraw/zinc/30/42/74/720304274.db2.gz LEYMXANAUPNPFR-JOCHJYFZSA-N 1 1 438.488 1.679 20 30 IDEDMO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C2)C1 ZINC001164722739 720304276 /nfs/dbraw/zinc/30/42/76/720304276.db2.gz LEYMXANAUPNPFR-JOCHJYFZSA-N 1 1 438.488 1.679 20 30 IDEDMO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164743411 720792179 /nfs/dbraw/zinc/79/21/79/720792179.db2.gz FYSKNDRHIYFHSZ-JFIYKMOQSA-N 1 1 437.504 1.557 20 30 IDEDMO CCOC(=O)c1cc(C)nc(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)c1C#N ZINC001164868588 721268315 /nfs/dbraw/zinc/26/83/15/721268315.db2.gz DFJOOSXQNDSTNS-UHFFFAOYSA-N 1 1 443.548 1.445 20 30 IDEDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ccc(C4(C#N)CCOCC4)cn3)CC2)C1 ZINC001164873494 721281695 /nfs/dbraw/zinc/28/16/95/721281695.db2.gz NCXGOXOYRHCGCU-UHFFFAOYSA-N 1 1 441.576 1.660 20 30 IDEDMO CNC(=O)C[N@H+]1CCCC12CCN(c1nc3ccccc3nc1[C@H](C#N)C(=O)OC)CC2 ZINC001164690143 719742449 /nfs/dbraw/zinc/74/24/49/719742449.db2.gz UMGISXJDGHPLRN-INIZCTEOSA-N 1 1 436.516 1.591 20 30 IDEDMO CNC(=O)C[N@H+]1CCCC12CCN(c1nc3ccccc3nc1[C@@H](C#N)C(=O)OC)CC2 ZINC001164690147 719743460 /nfs/dbraw/zinc/74/34/60/719743460.db2.gz UMGISXJDGHPLRN-MRXNPFEDSA-N 1 1 436.516 1.591 20 30 IDEDMO CNC(=O)C[N@H+]1CCCC12CCN(c1nccnc1[C@@H](C#N)C(=O)OC(C)(C)C)CC2 ZINC001164689375 719749682 /nfs/dbraw/zinc/74/96/82/719749682.db2.gz DCSDUHZINKKOQC-MRXNPFEDSA-N 1 1 428.537 1.606 20 30 IDEDMO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164738967 720765699 /nfs/dbraw/zinc/76/56/99/720765699.db2.gz HBSOMWFSSMCRLG-SOLBZPMBSA-N 1 1 445.483 1.542 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nccnc3[C@@H](C#N)C(=O)OC(C)(C)C)CC[C@H]2C1 ZINC001164864729 720883986 /nfs/dbraw/zinc/88/39/86/720883986.db2.gz WQXUPMYQEKIAJL-RCCFBDPRSA-N 1 1 431.537 1.599 20 30 IDEDMO COCCN1CC[N@H+](C)C2(CCN(c3c(C#N)cnc4cnc(Cl)cc43)CC2)C1=O ZINC001164634690 719270107 /nfs/dbraw/zinc/27/01/07/719270107.db2.gz LLQPAWWEJQBKDH-UHFFFAOYSA-N 1 1 428.924 1.914 20 30 IDEDMO COCCN1CC[N@@H+](C)C2(CCN(c3c(C#N)cnc4cnc(Cl)cc43)CC2)C1=O ZINC001164634690 719270111 /nfs/dbraw/zinc/27/01/11/719270111.db2.gz LLQPAWWEJQBKDH-UHFFFAOYSA-N 1 1 428.924 1.914 20 30 IDEDMO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164738969 720765293 /nfs/dbraw/zinc/76/52/93/720765293.db2.gz HBSOMWFSSMCRLG-XYJFISCASA-N 1 1 445.483 1.542 20 30 IDEDMO C=CC[NH+]1CCN(c2ncnc3c2cc(C(=O)OC)n3S(=O)(=O)c2ccccc2)CC1 ZINC001165032116 721869732 /nfs/dbraw/zinc/86/97/32/721869732.db2.gz IDYADKJJEOHBCD-UHFFFAOYSA-N 1 1 441.513 1.763 20 30 IDEDMO C[NH+]1CCN(c2ncnc3c2CCN(c2ccc(C4(C#N)CCOCC4)cn2)CC3)CC1 ZINC001165001481 722236607 /nfs/dbraw/zinc/23/66/07/722236607.db2.gz GNDIRUDJPJAGEI-UHFFFAOYSA-N 1 1 433.560 1.800 20 30 IDEDMO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164743427 720792777 /nfs/dbraw/zinc/79/27/77/720792777.db2.gz FYSKNDRHIYFHSZ-XYJFISCASA-N 1 1 437.504 1.557 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nccnc3[C@H](C#N)C(=O)OC(C)(C)C)CC[C@H]2C1 ZINC001164864727 720883928 /nfs/dbraw/zinc/88/39/28/720883928.db2.gz WQXUPMYQEKIAJL-OKZBNKHCSA-N 1 1 431.537 1.599 20 30 IDEDMO CSc1nc(Cl)c(C#N)c(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)n1 ZINC001164876069 721260874 /nfs/dbraw/zinc/26/08/74/721260874.db2.gz NLPDMCWKQBDIII-UHFFFAOYSA-N 1 1 438.985 1.731 20 30 IDEDMO N#CC(c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@@H]2C1)S(=O)(=O)c1ccccc1 ZINC001164407317 718839469 /nfs/dbraw/zinc/83/94/69/718839469.db2.gz UYSZSFZNBPULHX-DYESRHJHSA-N 1 1 448.552 1.762 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OC)CC[C@@H]2C1 ZINC001164859178 720876285 /nfs/dbraw/zinc/87/62/85/720876285.db2.gz LYKWRYZDAJAOFQ-FUHIMQAGSA-N 1 1 439.516 1.583 20 30 IDEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OC)CC[C@H]2C1 ZINC001164859172 720876289 /nfs/dbraw/zinc/87/62/89/720876289.db2.gz LYKWRYZDAJAOFQ-ABSDTBQOSA-N 1 1 439.516 1.583 20 30 IDEDMO