smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H]3OCCN(C)[C@H]3C2)cc1 ZINC001164665988 719436847 /nfs/dbraw/zinc/43/68/47/719436847.db2.gz AETAJGNGMUEVIC-BHDDXSALSA-N 0 0 463.563 2.496 20 30 JEEDRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1cnc(Cl)nc1Oc1ccccc1C#N)CC2 ZINC001164708061 719938088 /nfs/dbraw/zinc/93/80/88/719938088.db2.gz BBWTZXALWZFJIB-UHFFFAOYSA-N 0 0 492.971 2.478 20 30 JEEDRN CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@@H]2COC[C@@]2(c2nc(C)no2)C1 ZINC001164803065 720058742 /nfs/dbraw/zinc/05/87/42/720058742.db2.gz ITPUAKYOXROXFH-XIKOKIGWSA-N 0 0 453.833 2.424 20 30 JEEDRN N#Cc1nc(Cl)ccc1C(F)(F)N1CCOC[C@]2(CC[C@H](CNC(=O)c3cnccn3)O2)C1 ZINC001164821255 720271531 /nfs/dbraw/zinc/27/15/31/720271531.db2.gz ZRQHKPYZENBPRE-VLIAUNLRSA-N 0 0 478.887 2.126 20 30 JEEDRN N#Cc1ccc(Cl)nc1C(F)(F)N1CCOC[C@@]2(CC[C@@H](CNC(=O)c3cnccn3)O2)C1 ZINC001164820811 720272584 /nfs/dbraw/zinc/27/25/84/720272584.db2.gz XOYPKFCPYKXKBL-MGPUTAFESA-N 0 0 478.887 2.126 20 30 JEEDRN Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(C(F)(F)c1ccc(Cl)nc1C#N)C2 ZINC001164822729 720443709 /nfs/dbraw/zinc/44/37/09/720443709.db2.gz HEINMQYPJYQXQR-HNNXBMFYSA-N 0 0 466.920 2.338 20 30 JEEDRN Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)C2 ZINC001164834098 720481241 /nfs/dbraw/zinc/48/12/41/720481241.db2.gz RLYWASQSNMDULA-SFHVURJKSA-N 0 0 477.525 2.201 20 30 JEEDRN CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@H]2OCCN(c3cnccn3)[C@H]2C1 ZINC001164765994 721263185 /nfs/dbraw/zinc/26/31/85/721263185.db2.gz MLJOXJLWXAVMFE-LSDHHAIUSA-N 0 0 464.860 2.212 20 30 JEEDRN COc1cc(C(F)(F)N2CCC[C@@]3(CO[C@@H](C(=O)N4CCOCC4)C3)C2)c(C#N)c(Cl)n1 ZINC001165017449 721776532 /nfs/dbraw/zinc/77/65/32/721776532.db2.gz HCERRVUJHBPBLJ-UZLBHIALSA-N 0 0 470.904 2.394 20 30 JEEDRN Cn1ccc(CN2CCOCC23CCN(c2nccnc2[C@@H](C#N)C(=O)OC(C)(C)C)CC3)n1 ZINC001164935623 721909371 /nfs/dbraw/zinc/90/93/71/721909371.db2.gz LYOZXDBAZLMSON-LJQANCHMSA-N 0 0 467.574 2.030 20 30 JEEDRN CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCC[C@@H]2CN(S(C)(=O)=O)C[C@@H]21 ZINC001164949252 721984144 /nfs/dbraw/zinc/98/41/44/721984144.db2.gz NTMVRRQUSWIHSE-RISCZKNCSA-N 0 0 462.906 2.188 20 30 JEEDRN CCN(CCC#N)c1nc2cc(CN3CCN([C@H]4CCOC4)CC3)sc2c(N2CCOCC2)n1 ZINC001165047723 721987263 /nfs/dbraw/zinc/98/72/63/721987263.db2.gz DDBFCXLXTCKSHG-IBGZPJMESA-N 0 0 485.658 2.174 20 30 JEEDRN Cn1cc(C(=O)NC[C@@H]2OC[C@H]3CN(C(F)(F)c4ccnc(Cl)c4C#N)CC[C@H]32)cn1 ZINC001164957396 722030720 /nfs/dbraw/zinc/03/07/20/722030720.db2.gz LWCPQRGRBIFKNL-CPUCHLNUSA-N 0 0 450.877 2.156 20 30 JEEDRN Cn1cc(C(=O)NC[C@@H]2OC[C@H]3CN(C(F)(F)c4ccc(Cl)nc4C#N)CC[C@@H]32)cn1 ZINC001164957128 722031182 /nfs/dbraw/zinc/03/11/82/722031182.db2.gz LTKPODWCAPKKRM-KEYYUXOJSA-N 0 0 450.877 2.156 20 30 JEEDRN Cn1cc(C(=O)NC[C@@H]2OC[C@H]3CN(C(F)(F)c4cnc(Cl)c(C#N)c4)CC[C@H]32)cn1 ZINC001164957513 722031380 /nfs/dbraw/zinc/03/13/80/722031380.db2.gz MNPAAAPSKICHBW-OIISXLGYSA-N 0 0 450.877 2.156 20 30 JEEDRN Cn1cc(C(=O)NC[C@@H]2OC[C@H]3CN(C(F)(F)c4cc(Cl)ncc4C#N)CC[C@H]32)cn1 ZINC001164961980 722031382 /nfs/dbraw/zinc/03/13/82/722031382.db2.gz WPXAAXALGPYXJX-INMHGKMJSA-N 0 0 450.877 2.156 20 30 JEEDRN COc1cc(C(F)(F)N2C[C@H](NC(=O)c3cccn3C)[C@@H]3COC[C@@H]32)c(C#N)c(Cl)n1 ZINC001164965568 722037143 /nfs/dbraw/zinc/03/71/43/722037143.db2.gz YYNQEFLGFBUEGH-NOLJZWGESA-N 0 0 451.861 2.132 20 30 JEEDRN CC(=O)N1CC(=O)NC[C@@]12CCN(C(F)(F)c1cc(-c3cccc(C#N)c3)nnc1Cl)C2 ZINC001164970558 722079804 /nfs/dbraw/zinc/07/98/04/722079804.db2.gz QKIJDHBKLBCSEH-HXUWFJFHSA-N 0 0 460.872 2.141 20 30 JEEDRN CN(C)C(=O)CN1C[C@H]2CCN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)CC[C@@H]2S1(=O)=O ZINC001164978775 722086469 /nfs/dbraw/zinc/08/64/69/722086469.db2.gz ZSGKZOGAKGBMIS-RISCZKNCSA-N 0 0 496.367 2.124 20 30 JEEDRN N#Cc1nc(Cl)ccc1C(F)(F)N1CCCn2nnc(COCC(=O)N3CCCC3)c2C1 ZINC001164637540 719258704 /nfs/dbraw/zinc/25/87/04/719258704.db2.gz VZPQDLRYABKCOH-UHFFFAOYSA-N 0 0 465.892 2.292 20 30 JEEDRN N#Cc1cc(C(F)(F)N2CCCn3nnc(COCC(=O)N4CCCC4)c3C2)cnc1Cl ZINC001164633347 719259440 /nfs/dbraw/zinc/25/94/40/719259440.db2.gz LCWDCJUGMZOHCQ-UHFFFAOYSA-N 0 0 465.892 2.292 20 30 JEEDRN CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCC2(C[C@@H](OCC(=O)NC)CO2)CC1 ZINC001164676601 719553234 /nfs/dbraw/zinc/55/32/34/719553234.db2.gz COPOQSZGJGCMBC-CQSZACIVSA-N 0 0 486.903 2.219 20 30 JEEDRN N#Cc1ccc(N2C[C@@]3(COCCN(C(F)(F)c4cnc(Cl)c(N)c4)C3)OCC2=O)cc1 ZINC001164691118 719783518 /nfs/dbraw/zinc/78/35/18/719783518.db2.gz LYBPLIOCARRLGS-FQEVSTJZSA-N 0 0 463.872 2.373 20 30 JEEDRN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1cc(F)c(C#N)cc1-c1ccnc(Cl)n1)CC2 ZINC001164708932 719910863 /nfs/dbraw/zinc/91/08/63/719910863.db2.gz NWRYQPVQBHIGOO-UHFFFAOYSA-N 0 0 494.962 2.492 20 30 JEEDRN COc1cc(C(F)(F)N2C[C@@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)c(C#N)c(Cl)n1 ZINC001164707888 719918427 /nfs/dbraw/zinc/91/84/27/719918427.db2.gz YDTFZJBKIMBOCH-YUELXQCFSA-N 0 0 456.877 2.413 20 30 JEEDRN CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@H]2COC[C@]2(c2nc(C)no2)C1 ZINC001164803053 720058351 /nfs/dbraw/zinc/05/83/51/720058351.db2.gz ITPUAKYOXROXFH-KPZWWZAWSA-N 0 0 453.833 2.424 20 30 JEEDRN N#Cc1c(Cl)nccc1C(F)(F)N1CCOC[C@]2(CC[C@@H](CNC(=O)c3cnccn3)O2)C1 ZINC001164819361 720271039 /nfs/dbraw/zinc/27/10/39/720271039.db2.gz PZCSILOKXGOSSZ-XOBRGWDASA-N 0 0 478.887 2.126 20 30 JEEDRN N#Cc1cnc(Cl)cc1C(F)(F)N1CCOC[C@@]2(CC[C@H](CNC(=O)c3cnccn3)O2)C1 ZINC001164818827 720272794 /nfs/dbraw/zinc/27/27/94/720272794.db2.gz NMDXYLMPFGJACV-FOIQADDNSA-N 0 0 478.887 2.126 20 30 JEEDRN CNC(=O)CN1CCOC[C@@]2(CCCN(c3ccc(COc4ccc(CC#N)cc4)cn3)C2)C1 ZINC001164720723 720289541 /nfs/dbraw/zinc/28/95/41/720289541.db2.gz CMCVOYFMDJNGTC-SANMLTNESA-N 0 0 463.582 2.391 20 30 JEEDRN COc1cc(C(F)(F)N2CC[C@@H]3O[C@H](COCC(=O)N(C)C)CC[C@H]32)c(C#N)c(Cl)n1 ZINC001164721548 720321583 /nfs/dbraw/zinc/32/15/83/720321583.db2.gz HOFORFZMHWWFBH-MAZHCROVSA-N 0 0 458.893 2.391 20 30 JEEDRN Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(C(F)(F)c1cc(Cl)ncc1C#N)C2 ZINC001164828872 720456365 /nfs/dbraw/zinc/45/63/65/720456365.db2.gz BOWAQIPLPCCRHP-INIZCTEOSA-N 0 0 466.920 2.338 20 30 JEEDRN Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(C(F)(F)c1cnc(Cl)cc1C#N)C2 ZINC001164831759 720465342 /nfs/dbraw/zinc/46/53/42/720465342.db2.gz PTERVZRTGDASQP-INIZCTEOSA-N 0 0 466.920 2.338 20 30 JEEDRN CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1C[C@H](NC(=O)C2CCC2)[C@@H]2COC[C@H]21 ZINC001164849672 720801998 /nfs/dbraw/zinc/80/19/98/720801998.db2.gz SJZIBHRUVZCPEL-HRCADAONSA-N 0 0 468.888 2.448 20 30 JEEDRN COc1cc(C(F)(F)N2CC[C@@H]3CO[C@@H](CNC(=O)c4ccno4)[C@H]3C2)c(C#N)c(Cl)n1 ZINC001164861900 720909062 /nfs/dbraw/zinc/90/90/62/720909062.db2.gz UTZBTPWQSXGULH-FFSVYQOJSA-N 0 0 467.860 2.419 20 30 JEEDRN CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CC[C@@H]2CO[C@H](CNC(=O)N(C)C)[C@H]2C1 ZINC001164756343 720994187 /nfs/dbraw/zinc/99/41/87/720994187.db2.gz GWBRTSDNSCWWMO-UHOFOFEASA-N 0 0 485.919 2.441 20 30 JEEDRN COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCN(Cc2nc(OC)cc(OC)n2)CC1 ZINC001165030734 721848984 /nfs/dbraw/zinc/84/89/84/721848984.db2.gz UQBPJWRUYDYBAM-UHFFFAOYSA-N 0 0 469.618 2.227 20 30 JEEDRN CN(C)S(=O)(=O)N1CC[C@H]2CN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)C[C@H]2C1 ZINC001164953889 721986851 /nfs/dbraw/zinc/98/68/51/721986851.db2.gz SKHMFFMWQQZWJY-QWRGUYRKSA-N 0 0 454.330 2.369 20 30 JEEDRN CN(C)S(=O)(=O)N1CC[C@@H]2CN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)C[C@@H]2C1 ZINC001164953887 721986866 /nfs/dbraw/zinc/98/68/66/721986866.db2.gz SKHMFFMWQQZWJY-GHMZBOCLSA-N 0 0 454.330 2.369 20 30 JEEDRN Cn1cc(C(=O)NC[C@@H]2OC[C@@H]3CN(C(F)(F)c4ccc(Cl)nc4C#N)CC[C@@H]23)cn1 ZINC001164957129 722031067 /nfs/dbraw/zinc/03/10/67/722031067.db2.gz LTKPODWCAPKKRM-VBQJREDUSA-N 0 0 450.877 2.156 20 30 JEEDRN Cn1cc(C(=O)NC[C@@H]2OC[C@@H]3CN(C(F)(F)c4cnc(Cl)cc4C#N)CC[C@@H]23)cn1 ZINC001164962574 722031852 /nfs/dbraw/zinc/03/18/52/722031852.db2.gz XVASGCVIHNIWAE-UXLLHSPISA-N 0 0 450.877 2.156 20 30 JEEDRN COc1cc(C(F)(F)N2C[C@H](NC(=O)c3cccn3C)[C@H]3COC[C@H]32)c(C#N)c(Cl)n1 ZINC001164965566 722037101 /nfs/dbraw/zinc/03/71/01/722037101.db2.gz YYNQEFLGFBUEGH-IVMMDQJWSA-N 0 0 451.861 2.132 20 30 JEEDRN COc1cc(C(F)(F)N2C[C@H](NC(=O)c3cccn3C)[C@H]3COC[C@@H]32)c(C#N)c(Cl)n1 ZINC001164965562 722037149 /nfs/dbraw/zinc/03/71/49/722037149.db2.gz YYNQEFLGFBUEGH-INWMFGNUSA-N 0 0 451.861 2.132 20 30 JEEDRN CC(=O)N1CC(=O)NC[C@]12CCN(C(F)(F)c1cc(-c3cccc(C#N)c3)nnc1Cl)C2 ZINC001164970556 722079786 /nfs/dbraw/zinc/07/97/86/722079786.db2.gz QKIJDHBKLBCSEH-FQEVSTJZSA-N 0 0 460.872 2.141 20 30 JEEDRN COc1cc(C(F)(F)N2CCc3ncnc(N4CCN(C)CC4)c3CC2)c(C#N)c(Cl)n1 ZINC001164997661 722234968 /nfs/dbraw/zinc/23/49/68/722234968.db2.gz UMFNEGGFOAMCKO-UHFFFAOYSA-N 0 0 463.920 2.307 20 30 JEEDRN N#Cc1nc(Cl)ccc1C(F)(F)N1Cc2nccn2C[C@@H](CNC(=O)c2ccnnc2)C1 ZINC001165005135 722241179 /nfs/dbraw/zinc/24/11/79/722241179.db2.gz SEEOWGIERFODHR-CYBMUJFWSA-N 0 0 458.860 2.204 20 30 JEEDRN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H]3OCCN(C)[C@@H]3C2)cc1 ZINC001164665999 719437900 /nfs/dbraw/zinc/43/79/00/719437900.db2.gz AETAJGNGMUEVIC-YPAWHYETSA-N 0 0 463.563 2.496 20 30 JEEDRN N#Cc1cc(-c2ccnc(Cl)n2)c(N2CCn3c(CN4CCOCC4)nnc3C2)cc1F ZINC001164678619 719578556 /nfs/dbraw/zinc/57/85/56/719578556.db2.gz PXNZJDBVJGJREN-UHFFFAOYSA-N 0 0 454.897 2.252 20 30 JEEDRN N#Cc1ccc(N2C[C@]3(COCCN(C(F)(F)c4cnc(Cl)cc4N)C3)OCC2=O)cc1 ZINC001164690728 719782174 /nfs/dbraw/zinc/78/21/74/719782174.db2.gz HOCWKNUVRDNLGB-HXUWFJFHSA-N 0 0 463.872 2.373 20 30 JEEDRN N#Cc1ccc(N2C[C@]3(COCCN(C(F)(F)COc4ccc(Cl)nn4)C3)OCC2=O)cc1 ZINC001164693745 719783376 /nfs/dbraw/zinc/78/33/76/719783376.db2.gz ZIOUYQRNCOBTMX-HXUWFJFHSA-N 0 0 479.871 2.108 20 30 JEEDRN CN(C)c1cc(C(F)(F)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)nc(Cl)n1 ZINC001164695617 719783511 /nfs/dbraw/zinc/78/35/11/719783511.db2.gz NPVGJLXNKYIEJJ-NRFANRHFSA-N 0 0 492.914 2.251 20 30 JEEDRN COC(=O)[C@]1(C)C[C@H](N2CCOCC2)CCN1C(F)(F)c1cc(OC)nc(Cl)c1C#N ZINC001164697754 719860085 /nfs/dbraw/zinc/86/00/85/719860085.db2.gz ADVJULWPKYOTQE-YJYMSZOUSA-N 0 0 458.893 2.393 20 30 JEEDRN COc1cc(C(F)(F)N2C[C@@H]3COC[C@H](C(=O)Nc4cnccn4)[C@@H]3C2)c(C#N)c(Cl)n1 ZINC001164700775 719883805 /nfs/dbraw/zinc/88/38/05/719883805.db2.gz LHKHSHRBPXGJFO-BNOWGMLFSA-N 0 0 464.860 2.288 20 30 JEEDRN N#Cc1ccc(C(F)(F)N2CCOC[C@@]3(CC[C@@H](CNC(=O)c4cnccn4)O3)C2)nc1Cl ZINC001164818850 720269560 /nfs/dbraw/zinc/26/95/60/720269560.db2.gz NYEKXVPLRRQPAZ-MGPUTAFESA-N 0 0 478.887 2.126 20 30 JEEDRN N#Cc1cc(C(F)(F)N2CCOC[C@@]3(CC[C@H](CNC(=O)c4cnccn4)O3)C2)cnc1Cl ZINC001164819346 720273189 /nfs/dbraw/zinc/27/31/89/720273189.db2.gz PTOAOGHKZAITMO-OXQOHEQNSA-N 0 0 478.887 2.126 20 30 JEEDRN CNC(=O)CN1CCOC[C@]2(CCCN(c3cnc(Cl)nc3Oc3ccccc3C#N)C2)C1 ZINC001164726450 720306213 /nfs/dbraw/zinc/30/62/13/720306213.db2.gz ZESDFXIPFKOEKS-HSZRJFAPSA-N 0 0 470.961 2.459 20 30 JEEDRN 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