smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc(Cl)c(C#N)c(N2CCc3c(C[NH+](C)C)nn(C(C)C)c3C2)n1 ZINC001164647883 719306443 /nfs/dbraw/zinc/30/64/43/719306443.db2.gz OEGDRMOZUDLZTP-UHFFFAOYSA-N 1 1 405.959 3.125 20 30 HGEDMO CCc1nc(C#N)c(C#N)nc1N1CCC2(CCC[N@H+]2Cc2csc(C)n2)CC1 ZINC001164698538 719815712 /nfs/dbraw/zinc/81/57/12/719815712.db2.gz DSNSHMRYVDKONO-UHFFFAOYSA-N 1 1 407.547 3.182 20 30 HGEDMO COC[C@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(C(F)(F)c1ccc(Cl)nc1C#N)C2 ZINC001164812213 720097750 /nfs/dbraw/zinc/09/77/50/720097750.db2.gz PWLPRVYBBCFIFN-DNVCBOLYSA-N 1 1 410.896 3.336 20 30 HGEDMO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1nc(C)c(C)cc1C#N)CC2 ZINC001164714210 720112963 /nfs/dbraw/zinc/11/29/63/720112963.db2.gz AQMCNKHNFMUFEI-QFIPXVFZSA-N 1 1 405.546 3.473 20 30 HGEDMO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164740787 720805114 /nfs/dbraw/zinc/80/51/14/720805114.db2.gz AJEJNAAKAJAWPJ-GJZGRUSLSA-N 1 1 424.867 3.031 20 30 HGEDMO CC(C)c1ccc(C#N)c(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1 ZINC001164751234 720814009 /nfs/dbraw/zinc/81/40/09/720814009.db2.gz XORVWJAHUYXYME-RZUBCFFCSA-N 1 1 405.550 3.048 20 30 HGEDMO N#Cc1cccnc1N1CC[C@@]2(C1)C[N@@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164750425 720871598 /nfs/dbraw/zinc/87/15/98/720871598.db2.gz JBKAEDVUQXRIFH-UPVQGACJSA-N 1 1 403.530 3.103 20 30 HGEDMO Cc1cnc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)c(C#N)c1 ZINC001164749975 720874300 /nfs/dbraw/zinc/87/43/00/720874300.db2.gz IFDDPASPJGQGFI-ILBGXUMGSA-N 1 1 417.557 3.412 20 30 HGEDMO COCC[N@H+]1CCO[C@@H]2CN(c3nc4ccc(C)cc4c(Cl)c3C#N)CC[C@H]2C1 ZINC001164860962 720893101 /nfs/dbraw/zinc/89/31/01/720893101.db2.gz WRWMZKGGRWMOQX-OXJNMPFZSA-N 1 1 414.937 3.242 20 30 HGEDMO N#Cc1cc(C(F)(F)N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)cc(Cl)n1 ZINC001164867248 721084403 /nfs/dbraw/zinc/08/44/03/721084403.db2.gz XMAHTCXMILXJEQ-ROUUACIJSA-N 1 1 419.863 3.026 20 30 HGEDMO Cn1cc(C[N@H+]2CC[C@@H]3CN(c4nc5ccccc5c(Cl)c4C#N)C[C@@H]3C2)cn1 ZINC001164764928 721191866 /nfs/dbraw/zinc/19/18/66/721191866.db2.gz HDPHGVVAHIERSZ-SJORKVTESA-N 1 1 406.921 3.452 20 30 HGEDMO N#Cc1cc(N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164788230 721436103 /nfs/dbraw/zinc/43/61/03/721436103.db2.gz SKIIWDQHDYJNEW-GASCZTMLSA-N 1 1 406.471 3.039 20 30 HGEDMO N#Cc1cc(N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164788230 721436107 /nfs/dbraw/zinc/43/61/07/721436107.db2.gz SKIIWDQHDYJNEW-GASCZTMLSA-N 1 1 406.471 3.039 20 30 HGEDMO N#CCc1ccc(OCc2ccc(N3C[C@@H]4C[N@H+](CC5CC5)C[C@H](C3)O4)nc2)cc1 ZINC001164967180 722075885 /nfs/dbraw/zinc/07/58/85/722075885.db2.gz MOGZXXKFKWABMS-ZRZAMGCNSA-N 1 1 404.514 3.026 20 30 HGEDMO N#Cc1c2c(cnc1N1CCC[C@]3(CCN3Cc3cccc(F)c3)C1)C[NH2+]CCC2 ZINC001164995736 722191209 /nfs/dbraw/zinc/19/12/09/722191209.db2.gz XPCXLFXTXDLWBD-DEOSSOPVSA-N 1 1 405.521 3.373 20 30 HGEDMO COC[C@@H]1C[N@@H+](CC2CC2)C[C@]12CCN(C(F)(F)c1cnc(Cl)c(C#N)c1)C2 ZINC001164806927 720118718 /nfs/dbraw/zinc/11/87/18/720118718.db2.gz AACUULGGTSGMCD-HKUYNNGSSA-N 1 1 410.896 3.336 20 30 HGEDMO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3nc4c(cc3C#N)CCCC4)CC[C@@H]21 ZINC001164841608 720603140 /nfs/dbraw/zinc/60/31/40/720603140.db2.gz TYMWXARRAFJMDJ-FUDKSRODSA-N 1 1 404.562 3.406 20 30 HGEDMO C=CCNC(=O)c1cccnc1N1CCC2(C[C@@H]([N@@H+](C)Cc3ccccc3)CO2)CC1 ZINC001164842339 720711043 /nfs/dbraw/zinc/71/10/43/720711043.db2.gz YMUOFHJRHRXYEV-OAQYLSRUSA-N 1 1 420.557 3.257 20 30 HGEDMO Cc1ccc2nc(N3CC[N@H+]4C[C@@H](Oc5cncnc5)C[C@H]4C3)c(C#N)c(Cl)c2c1 ZINC001164741614 720807498 /nfs/dbraw/zinc/80/74/98/720807498.db2.gz BKKVWIVNGRVMKD-HOTGVXAUSA-N 1 1 420.904 3.200 20 30 HGEDMO N#Cc1cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)nc2ccccc12 ZINC001164748991 720846715 /nfs/dbraw/zinc/84/67/15/720846715.db2.gz VOQHBXGOAVJPPJ-SXWKCWPCSA-N 1 1 413.529 3.077 20 30 HGEDMO Cc1cc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)ncc1C#N ZINC001164755368 720884876 /nfs/dbraw/zinc/88/48/76/720884876.db2.gz LMSUKMYCDCFAEI-NOZRDPDXSA-N 1 1 417.557 3.412 20 30 HGEDMO Cc1ccc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@H]3COCc2cccnc2)nc1C#N ZINC001164754911 720887651 /nfs/dbraw/zinc/88/76/51/720887651.db2.gz JRDPHSXHQWIKHK-DHLKQENFSA-N 1 1 417.557 3.412 20 30 HGEDMO Cc1nc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)ccc1C#N ZINC001164755396 720897307 /nfs/dbraw/zinc/89/73/07/720897307.db2.gz LVAHYNGSBSSAQD-NOZRDPDXSA-N 1 1 417.557 3.412 20 30 HGEDMO N#CCc1ccnc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)c1 ZINC001164750672 720898691 /nfs/dbraw/zinc/89/86/91/720898691.db2.gz BOYXZYHMJNNMRM-ILBGXUMGSA-N 1 1 417.557 3.298 20 30 HGEDMO N#Cc1ccc(C(F)(F)N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1Cl ZINC001164867556 721049045 /nfs/dbraw/zinc/04/90/45/721049045.db2.gz JPTAKDXVFVPIEC-IRXDYDNUSA-N 1 1 419.863 3.026 20 30 HGEDMO Cc1c(Cl)c(Cl)nc(N2C[C@@H]3CC[N@H+](Cc4cnn(C)c4)C[C@H]3C2)c1C#N ZINC001164766665 721093128 /nfs/dbraw/zinc/09/31/28/721093128.db2.gz LIJNNXANQKAQMB-GJZGRUSLSA-N 1 1 405.333 3.260 20 30 HGEDMO N#Cc1c(Cl)cc(Cl)nc1N1CC[N@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164872502 721179765 /nfs/dbraw/zinc/17/97/65/721179765.db2.gz HIIOXEBDLYMSPY-CABCVRRESA-N 1 1 404.301 3.135 20 30 HGEDMO C[Si](C)(C)C#Cc1ccnc(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)c1 ZINC001164875334 721183683 /nfs/dbraw/zinc/18/36/83/721183683.db2.gz KUQXBABMPWSJCE-YADHBBJMSA-N 1 1 406.606 3.185 20 30 HGEDMO Cn1cc(C[N@H+]2CC[C@@H]3CN(c4nc5c(cc4C#N)CCCC5(C)C)C[C@H]3C2)cn1 ZINC001164765101 721242065 /nfs/dbraw/zinc/24/20/65/721242065.db2.gz QORVHVHEJSVHED-TZIWHRDSSA-N 1 1 404.562 3.259 20 30 HGEDMO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncc(C#N)cc1Cl)CC2 ZINC001164786829 721452000 /nfs/dbraw/zinc/45/20/00/721452000.db2.gz NTJAFMDRKMRLHY-LJQANCHMSA-N 1 1 418.969 3.341 20 30 HGEDMO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1nc3c(cc1C#N)CCC3)CC2 ZINC001164790651 721467332 /nfs/dbraw/zinc/46/73/32/721467332.db2.gz TWPJXAZPSKXLBE-QFIPXVFZSA-N 1 1 424.589 3.176 20 30 HGEDMO C[N@H+](Cc1ccco1)Cc1cncc2c1CCN(c1nc(C#N)c(C#N)nc1Cl)C2 ZINC001164910091 721754889 /nfs/dbraw/zinc/75/48/89/721754889.db2.gz LWGSPNMROBVRPD-UHFFFAOYSA-N 1 1 419.876 3.056 20 30 HGEDMO C[N@@H+](Cc1ccco1)Cc1cncc2c1CCN(c1nc(C#N)c(C#N)nc1Cl)C2 ZINC001164910091 721754891 /nfs/dbraw/zinc/75/48/91/721754891.db2.gz LWGSPNMROBVRPD-UHFFFAOYSA-N 1 1 419.876 3.056 20 30 HGEDMO CN(C)CC[N@@H+]1CC[C@H]2[C@H]1CCN2c1nc2cc(F)c(F)cc2c(Cl)c1C#N ZINC001164931547 721890819 /nfs/dbraw/zinc/89/08/19/721890819.db2.gz DWHNSSLXCLLWGL-MSOLQXFVSA-N 1 1 405.880 3.253 20 30 HGEDMO CN(C)CC[N@H+]1CC[C@H]2[C@H]1CCN2c1nc2cc(F)c(F)cc2c(Cl)c1C#N ZINC001164931547 721890822 /nfs/dbraw/zinc/89/08/22/721890822.db2.gz DWHNSSLXCLLWGL-MSOLQXFVSA-N 1 1 405.880 3.253 20 30 HGEDMO N#Cc1ccc2ncnc(N3CCC4(CC3)COCC[N@@H+](Cc3ccncc3)C4)c2c1 ZINC001164961911 722053910 /nfs/dbraw/zinc/05/39/10/722053910.db2.gz YGOZKTOQWTZIDW-UHFFFAOYSA-N 1 1 414.513 3.015 20 30 HGEDMO N#CC1(c2ccc(N3CC[C@H]4C[N@@H+](Cc5cccnc5)CCO[C@H]4C3)nc2)CCC1 ZINC001164981634 722117777 /nfs/dbraw/zinc/11/77/77/722117777.db2.gz UTBBYFXRHIOYPF-UNMCSNQZSA-N 1 1 403.530 3.149 20 30 HGEDMO COC[C@@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(C(F)(F)c1ccc(C#N)c(Cl)n1)C2 ZINC001164813107 720073948 /nfs/dbraw/zinc/07/39/48/720073948.db2.gz SOJUOIVCYXYBFH-QFBILLFUSA-N 1 1 410.896 3.336 20 30 HGEDMO COC[C@H]1C[N@@H+](CC2CC2)C[C@]12CCN(C(F)(F)c1cc(Cl)nc(C#N)c1)C2 ZINC001164813789 720112605 /nfs/dbraw/zinc/11/26/05/720112605.db2.gz QQDPCXKQGXDKPS-APWZRJJASA-N 1 1 410.896 3.336 20 30 HGEDMO COC[C@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(C(F)(F)c1cnc(Cl)c(C#N)c1)C2 ZINC001164806938 720119181 /nfs/dbraw/zinc/11/91/81/720119181.db2.gz AACUULGGTSGMCD-IEBWSBKVSA-N 1 1 410.896 3.336 20 30 HGEDMO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3nc(Cl)c(F)cc3C#N)CC[C@@H]21 ZINC001164834691 720508556 /nfs/dbraw/zinc/50/85/56/720508556.db2.gz HDLRSGHRUAIJMI-BQFCYCMXSA-N 1 1 402.905 3.320 20 30 HGEDMO Cc1ccc2nc(N3CC[N@H+]4C[C@H](Oc5cncnc5)C[C@H]4C3)c(C#N)c(Cl)c2c1 ZINC001164741623 720807351 /nfs/dbraw/zinc/80/73/51/720807351.db2.gz BKKVWIVNGRVMKD-JKSUJKDBSA-N 1 1 420.904 3.200 20 30 HGEDMO Cc1ccc2nc(N3CC[N@H+]4C[C@@H](Oc5cncnc5)C[C@@H]4C3)c(C#N)c(Cl)c2c1 ZINC001164741610 720807565 /nfs/dbraw/zinc/80/75/65/720807565.db2.gz BKKVWIVNGRVMKD-CVEARBPZSA-N 1 1 420.904 3.200 20 30 HGEDMO CC(C)c1ccc(C#N)c(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)n1 ZINC001164751232 720813811 /nfs/dbraw/zinc/81/38/11/720813811.db2.gz XORVWJAHUYXYME-KCZVDYSFSA-N 1 1 405.550 3.048 20 30 HGEDMO N#Cc1ccc2ccnc(N3CC[C@@H]4[C@H](C[C@H](Cn5cncn5)[N@H+]4CC4CC4)C3)c2c1 ZINC001164737435 720824090 /nfs/dbraw/zinc/82/40/90/720824090.db2.gz BEVNBWSCDHTMIZ-MQSCRBSSSA-N 1 1 413.529 3.077 20 30 HGEDMO N#Cc1cccnc1N1CC[C@]2(C1)C[N@@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164750419 720871701 /nfs/dbraw/zinc/87/17/01/720871701.db2.gz JBKAEDVUQXRIFH-LADGPHEKSA-N 1 1 403.530 3.103 20 30 HGEDMO Cc1noc(C)c1C[N@@H+]1CCOC[C@]2(CCCN(c3nccc(Cl)c3C#N)C2)C1 ZINC001164777763 721342030 /nfs/dbraw/zinc/34/20/30/721342030.db2.gz HTOUBDCYYNBKJU-OAQYLSRUSA-N 1 1 415.925 3.331 20 30 HGEDMO Cc1noc(C)c1C[N@H+]1CCOC[C@]2(CCCN(c3nccc(Cl)c3C#N)C2)C1 ZINC001164777763 721342034 /nfs/dbraw/zinc/34/20/34/721342034.db2.gz HTOUBDCYYNBKJU-OAQYLSRUSA-N 1 1 415.925 3.331 20 30 HGEDMO Cc1noc(C)c1C[N@H+]1CCOC[C@@]2(CCCN(c3ccc4[nH]c(C#N)cc4n3)C2)C1 ZINC001164780256 721364211 /nfs/dbraw/zinc/36/42/11/721364211.db2.gz DVKAGOVGCRDXDF-QHCPKHFHSA-N 1 1 420.517 3.158 20 30 HGEDMO CN(C)CC[N@H+]1CC[C@@H]2[C@H]1CCN2c1cc(F)c(C#N)cc1-c1ccnc(Cl)n1 ZINC001164925994 721865676 /nfs/dbraw/zinc/86/56/76/721865676.db2.gz PNFRDROHMGOPQM-RTBURBONSA-N 1 1 414.916 3.022 20 30 HGEDMO C[NH+](C)CCN1CC[C@@H]2[C@H]1CCN2c1cc(F)c(C#N)cc1-c1ccnc(Cl)n1 ZINC001164925994 721865677 /nfs/dbraw/zinc/86/56/77/721865677.db2.gz PNFRDROHMGOPQM-RTBURBONSA-N 1 1 414.916 3.022 20 30 HGEDMO CN(C)CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2c1cnc(Cl)nc1Oc1ccccc1C#N ZINC001164929794 721888665 /nfs/dbraw/zinc/88/86/65/721888665.db2.gz CHBDFGDEHOKYQH-DLBZAZTESA-N 1 1 412.925 3.009 20 30 HGEDMO CN(C)CC[N@H+]1CC[C@@H]2[C@@H]1CCN2c1cnc(Cl)nc1Oc1ccccc1C#N ZINC001164929794 721888666 /nfs/dbraw/zinc/88/86/66/721888666.db2.gz CHBDFGDEHOKYQH-DLBZAZTESA-N 1 1 412.925 3.009 20 30 HGEDMO Cc1ccc(C[N@H+]2CCOC3(CCN(c4nc(C#N)ccc4[N+](=O)[O-])CC3)C2)cc1 ZINC001164940544 721926087 /nfs/dbraw/zinc/92/60/87/721926087.db2.gz SXIRWHFCZINATE-UHFFFAOYSA-N 1 1 407.474 3.041 20 30 HGEDMO N#Cc1ccccc1Oc1nc(Cl)ncc1N1C[C@@H]2C[N@H+](CC3CC3)C[C@H](C1)O2 ZINC001164967985 722077932 /nfs/dbraw/zinc/07/79/32/722077932.db2.gz NWFPHDUDCQPCPY-CALCHBBNSA-N 1 1 411.893 3.093 20 30 HGEDMO N#Cc1cc(Cl)c(Cl)nc1N1CC[C@H]2C[N@@H+](Cc3cccnc3)CCO[C@H]2C1 ZINC001164977326 722118582 /nfs/dbraw/zinc/11/85/82/722118582.db2.gz MNKXDUKZMFSQDB-YJBOKZPZSA-N 1 1 418.328 3.382 20 30 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