smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000030938133 1077313684 /nfs/dbraw/zinc/31/36/84/1077313684.db2.gz HXXGPTSJFLPGPS-ZDUSSCGKSA-N -1 3 418.479 0.574 20 30 HCEDHM Cc1nc(C)c(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)[n-]1 ZINC000031211467 1077329317 /nfs/dbraw/zinc/32/93/17/1077329317.db2.gz YDEUAMJBMJKIBN-UHFFFAOYSA-N -1 3 415.475 0.334 20 30 HCEDHM Cc1nc(C)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)[n-]1 ZINC000031220918 1077329659 /nfs/dbraw/zinc/32/96/59/1077329659.db2.gz PVXLOOCLJKITQZ-UHFFFAOYSA-N -1 3 415.475 0.334 20 30 HCEDHM COC(=O)c1sc2[n-]c(Cn3cc(C(=O)OC)cc(C#N)c3=O)nc(=O)c2c1C ZINC000031805602 1077473356 /nfs/dbraw/zinc/47/33/56/1077473356.db2.gz XBWGOPLNQRCYGW-UHFFFAOYSA-N -1 3 414.399 0.948 20 30 HCEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)ccc1F ZINC000139374335 1079034984 /nfs/dbraw/zinc/03/49/84/1079034984.db2.gz YYDUUSJJMLQSFF-ZDUSSCGKSA-N -1 3 419.500 0.444 20 30 HCEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)ccc1F ZINC000139374450 1079034932 /nfs/dbraw/zinc/03/49/32/1079034932.db2.gz YYDUUSJJMLQSFF-CYBMUJFWSA-N -1 3 419.500 0.444 20 30 HCEDHM N#Cc1ccccc1N1CCN(C(=O)Cn2cc(Br)c(=O)[n-]c2=O)CC1 ZINC000303145000 1080340248 /nfs/dbraw/zinc/34/02/48/1080340248.db2.gz RSUXPIVEGQZNTF-UHFFFAOYSA-N -1 3 418.251 0.932 20 30 HCEDHM N#Cc1ccc(S(=O)(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)cn1 ZINC000443094131 1075381340 /nfs/dbraw/zinc/38/13/40/1075381340.db2.gz OJTUTNUGYWCFJL-UHFFFAOYSA-N -1 3 402.404 0.488 20 30 HCEDHM N#Cc1cc(F)c(S(=O)(=O)[N-]CCCCN2CCN(CCO)CC2)c(F)c1 ZINC000443259030 1075542989 /nfs/dbraw/zinc/54/29/89/1075542989.db2.gz YKNHYQAASXHPKF-UHFFFAOYSA-N -1 3 402.467 0.505 20 30 HCEDHM COC(=O)Cn1cc(C[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)nn1 ZINC000443396580 1075770914 /nfs/dbraw/zinc/77/09/14/1075770914.db2.gz XLZSLFWPYCKSBZ-UHFFFAOYSA-N -1 3 403.342 0.820 20 30 HCEDHM Cn1c(NCC[N-]S(=O)(=O)c2ccc(Cl)s2)c(C#N)c(=O)n(C)c1=O ZINC000443894032 1077279397 /nfs/dbraw/zinc/27/93/97/1077279397.db2.gz GAAUNVMNVMTSNB-UHFFFAOYSA-N -1 3 403.873 0.061 20 30 HCEDHM CN1CCN(C(=O)Cn2cc([N-]S(=O)(=O)Cc3cccc(C#N)c3)cn2)CC1 ZINC000462417879 1075382750 /nfs/dbraw/zinc/38/27/50/1075382750.db2.gz OAZPJMNNFCRMEI-UHFFFAOYSA-N -1 3 402.480 0.471 20 30 HCEDHM CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)[N-]S(=O)(=O)CC2(C#N)CC2)c1 ZINC000463411222 1075728855 /nfs/dbraw/zinc/72/88/55/1075728855.db2.gz DUXWAQQSSONFJS-LLVKDONJSA-N -1 3 400.482 0.145 20 30 HCEDHM CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)[N-]S(=O)(=O)CC2(C#N)CC2)c1 ZINC000463411223 1075729087 /nfs/dbraw/zinc/72/90/87/1075729087.db2.gz DUXWAQQSSONFJS-NSHDSACASA-N -1 3 400.482 0.145 20 30 HCEDHM N#C[C@H]1COCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000494438495 1077539841 /nfs/dbraw/zinc/53/98/41/1077539841.db2.gz GHOJAXUXUMGLBO-JTQLQIEISA-N -1 3 413.399 0.440 20 30 HCEDHM N#C[C@@H]1COCCN1S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000494438497 1077539952 /nfs/dbraw/zinc/53/99/52/1077539952.db2.gz GHOJAXUXUMGLBO-SNVBAGLBSA-N -1 3 413.399 0.440 20 30 HCEDHM C=CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)[C@H]1CCS(=O)(=O)C1 ZINC000498158030 1078380058 /nfs/dbraw/zinc/38/00/58/1078380058.db2.gz XIIAGQJGUWKGBB-AAEUAGOBSA-N -1 3 405.498 0.160 20 30 HCEDHM C=CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000498158031 1078380022 /nfs/dbraw/zinc/38/00/22/1078380022.db2.gz XIIAGQJGUWKGBB-WCQYABFASA-N -1 3 405.498 0.160 20 30 HCEDHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N(CCC#N)CCN1CCOCC1 ZINC000498180387 1078390668 /nfs/dbraw/zinc/39/06/68/1078390668.db2.gz COMGISBFXNCULH-AWEZNQCLSA-N -1 3 413.500 0.033 20 30 HCEDHM CCN(CCC#N)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000499675932 1081023783 /nfs/dbraw/zinc/02/37/83/1081023783.db2.gz LNTNTOPTNCZDEG-UHFFFAOYSA-N -1 3 412.896 0.827 20 30 HCEDHM C[C@@H](C#N)CN(C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000499675988 1081024552 /nfs/dbraw/zinc/02/45/52/1081024552.db2.gz MBNAODMJQAIAGG-JTQLQIEISA-N -1 3 412.896 0.683 20 30 HCEDHM C[C@H](C#N)CN(C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000499675989 1081024369 /nfs/dbraw/zinc/02/43/69/1081024369.db2.gz MBNAODMJQAIAGG-SNVBAGLBSA-N -1 3 412.896 0.683 20 30 HCEDHM CCN(C[C@H](C)C#N)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000499678330 1081033365 /nfs/dbraw/zinc/03/33/65/1081033365.db2.gz QTGOBIZQGJOOLA-LLVKDONJSA-N -1 3 410.468 0.559 20 30 HCEDHM CCOC(=O)[C@H](Cc1cccc(Cl)c1)[N-]S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000499743433 1081156182 /nfs/dbraw/zinc/15/61/82/1081156182.db2.gz PPMQPFDZVCIUDG-CABCVRRESA-N -1 3 401.872 0.873 20 30 HCEDHM CCOC(=O)[C@H](Cc1cccc(Cl)c1)[N-]S(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC000499743434 1081156099 /nfs/dbraw/zinc/15/60/99/1081156099.db2.gz PPMQPFDZVCIUDG-GJZGRUSLSA-N -1 3 401.872 0.873 20 30 HCEDHM CCOC(=O)[C@@H](Cc1cccc(Cl)c1)[N-]S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000499743435 1081155936 /nfs/dbraw/zinc/15/59/36/1081155936.db2.gz PPMQPFDZVCIUDG-HUUCEWRRSA-N -1 3 401.872 0.873 20 30 HCEDHM CCOC(=O)[C@@H](Cc1cccc(Cl)c1)[N-]S(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC000499743436 1081155752 /nfs/dbraw/zinc/15/57/52/1081155752.db2.gz PPMQPFDZVCIUDG-LSDHHAIUSA-N -1 3 401.872 0.873 20 30 HCEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000513292214 1080399276 /nfs/dbraw/zinc/39/92/76/1080399276.db2.gz XMKXAYIEERZTKU-UHFFFAOYSA-N -1 3 415.494 0.211 20 30 HCEDHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(CC#N)CC2)c(OC)c1 ZINC000535599594 1075310103 /nfs/dbraw/zinc/31/01/03/1075310103.db2.gz XXFJQLJTRSHUFC-UHFFFAOYSA-N -1 3 402.498 0.287 20 30 HCEDHM C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2cnc(C)[n-]c2=O)cc1 ZINC000543211831 1081048518 /nfs/dbraw/zinc/04/85/18/1081048518.db2.gz QEZUCYYUAOPCRZ-UHFFFAOYSA-N -1 3 419.463 0.552 20 30 HCEDHM N#Cc1ncn(CCNC(=O)CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)n1 ZINC000552327475 1079573993 /nfs/dbraw/zinc/57/39/93/1079573993.db2.gz ZLXQROYORVCGJP-UHFFFAOYSA-N -1 3 417.278 0.941 20 30 HCEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000554064335 1080295147 /nfs/dbraw/zinc/29/51/47/1080295147.db2.gz JKTWOALIRNWYKO-CQSZACIVSA-N -1 3 409.512 0.595 20 30 HCEDHM N#Cc1ccc(N2CCN(C(=O)Cn3cc(Br)c(=O)[n-]c3=O)CC2)nc1 ZINC000604196019 1073744117 /nfs/dbraw/zinc/74/41/17/1073744117.db2.gz BAQWKRWVFPEBRE-UHFFFAOYSA-N -1 3 419.239 0.327 20 30 HCEDHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000604196078 1073743769 /nfs/dbraw/zinc/74/37/69/1073743769.db2.gz IPOZWPBCWDUELM-ZDUSSCGKSA-N -1 3 418.479 0.574 20 30 HCEDHM N#Cc1ccc(C(=O)NCC(=O)NCC(=O)Nc2cccc3c(=O)[nH][n-]c(=O)c23)cc1 ZINC000608890641 1074521289 /nfs/dbraw/zinc/52/12/89/1074521289.db2.gz IOQLAWWABFPWCM-UHFFFAOYSA-N -1 3 420.385 0.397 20 30 HCEDHM N#CCN1CCC(NC(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000609332621 1079245220 /nfs/dbraw/zinc/24/52/20/1079245220.db2.gz MZDLJCZBINMPMW-UHFFFAOYSA-N -1 3 421.342 0.893 20 30 HCEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000609836147 1078548928 /nfs/dbraw/zinc/54/89/28/1078548928.db2.gz OLLVJESBFARZTL-INIZCTEOSA-N -1 3 415.494 0.258 20 30 HCEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000609836148 1078549175 /nfs/dbraw/zinc/54/91/75/1078549175.db2.gz OLLVJESBFARZTL-MRXNPFEDSA-N -1 3 415.494 0.258 20 30 HCEDHM CCS(=O)(=O)[N-]c1ccc(NC(=O)C(=O)N(CCC#N)CCOC)cc1OC ZINC000615254431 1078645854 /nfs/dbraw/zinc/64/58/54/1078645854.db2.gz INPMHKWBNOOVBP-UHFFFAOYSA-N -1 3 412.468 0.784 20 30 HCEDHM CCOC(=O)c1nnc(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[n-]1 ZINC000615920320 1078704926 /nfs/dbraw/zinc/70/49/26/1078704926.db2.gz WASREXHCHGMXAN-UHFFFAOYSA-N -1 3 406.424 0.103 20 30 HCEDHM Cc1nc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(C(=O)NCCO)n1C ZINC000617886505 1078846759 /nfs/dbraw/zinc/84/67/59/1078846759.db2.gz HAMICLNIHZHBKV-UHFFFAOYSA-N -1 3 400.439 0.611 20 30 HCEDHM N#Cc1cccnc1N1CCN(C(=O)Cn2cc(Br)c(=O)[n-]c2=O)CC1 ZINC000619105288 1078885162 /nfs/dbraw/zinc/88/51/62/1078885162.db2.gz OLYZWLOVHNKVKP-UHFFFAOYSA-N -1 3 419.239 0.327 20 30 HCEDHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000619107071 1078885154 /nfs/dbraw/zinc/88/51/54/1078885154.db2.gz RKECTXKJDVXIDI-UHFFFAOYSA-N -1 3 404.452 0.185 20 30 HCEDHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000619107109 1078885052 /nfs/dbraw/zinc/88/50/52/1078885052.db2.gz WTAXYXWDFXVEAH-ZDUSSCGKSA-N -1 3 418.479 0.574 20 30 HCEDHM N#CCN1CCC(NC(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000619658052 1078921447 /nfs/dbraw/zinc/92/14/47/1078921447.db2.gz MZZOTLCCJNVYLU-UHFFFAOYSA-N -1 3 401.439 0.530 20 30 HCEDHM CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000619876653 1078957916 /nfs/dbraw/zinc/95/79/16/1078957916.db2.gz UMUBGMMMDGCCCF-INIZCTEOSA-N -1 3 418.450 0.115 20 30 HCEDHM CCOC(=O)CNC(=O)[C@H]1COCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000619876654 1078957989 /nfs/dbraw/zinc/95/79/89/1078957989.db2.gz UMUBGMMMDGCCCF-MRXNPFEDSA-N -1 3 418.450 0.115 20 30 HCEDHM C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc([N-]S(=O)(=O)CC)c(OC)c2)C1=O ZINC000623224415 1079197074 /nfs/dbraw/zinc/19/70/74/1079197074.db2.gz ZNPVUJMDNCOPPU-UHFFFAOYSA-N -1 3 424.435 0.372 20 30 HCEDHM CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000730232544 1074809710 /nfs/dbraw/zinc/80/97/10/1074809710.db2.gz XZYRJODVCNPFFW-GFCCVEGCSA-N -1 3 408.480 0.851 20 30 HCEDHM C#CCCN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)CC)cc2OC)CC1 ZINC000761262205 1073416406 /nfs/dbraw/zinc/41/64/06/1073416406.db2.gz XLRNRCJWBHUAOT-UHFFFAOYSA-N -1 3 415.537 0.786 20 30 HCEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)OCCn1cc([N+](=O)[O-])ccc1=O ZINC000761367551 1073825507 /nfs/dbraw/zinc/82/55/07/1073825507.db2.gz TXYBLUTZSMYPRW-UHFFFAOYSA-N -1 3 406.376 0.038 20 30 HCEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CCN(c2ncccc2F)CC1 ZINC000761516825 1077332829 /nfs/dbraw/zinc/33/28/29/1077332829.db2.gz IDEYNFDVYYTWQX-UHFFFAOYSA-N -1 3 403.439 0.608 20 30 HCEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CC[C@H](OCc2ccccn2)C1 ZINC000761753312 1077652710 /nfs/dbraw/zinc/65/27/10/1077652710.db2.gz OWIIDMUSSUERQA-HNNXBMFYSA-N -1 3 400.460 0.938 20 30 HCEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CC[C@@H](OCc2ccccn2)C1 ZINC000761753313 1077655026 /nfs/dbraw/zinc/65/50/26/1077655026.db2.gz OWIIDMUSSUERQA-OAHLLOKOSA-N -1 3 400.460 0.938 20 30 HCEDHM C#CCNC(=O)c1cccc(-c2noc(C[N-]S(=O)(=O)CCOC(C)C)n2)c1 ZINC000761791092 1077691700 /nfs/dbraw/zinc/69/17/00/1077691700.db2.gz FJLRWGMNKBACDQ-UHFFFAOYSA-N -1 3 406.464 0.944 20 30 HCEDHM CS(=O)(=O)c1cc(-c2noc(C/N=C3/[N-]S(=O)(=O)c4ccccc43)n2)ccn1 ZINC000761890304 1077773773 /nfs/dbraw/zinc/77/37/73/1077773773.db2.gz JFPZBEWFEHIDGJ-UHFFFAOYSA-N -1 3 419.444 0.774 20 30 HCEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1cncnc1N ZINC000761979676 1077787431 /nfs/dbraw/zinc/78/74/31/1077787431.db2.gz DYBLZEGKPMUTGP-AWEZNQCLSA-N -1 3 402.480 0.828 20 30 HCEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1cncnc1N ZINC000761979677 1077787540 /nfs/dbraw/zinc/78/75/40/1077787540.db2.gz DYBLZEGKPMUTGP-CQSZACIVSA-N -1 3 402.480 0.828 20 30 HCEDHM COc1ncc(NC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1C(N)=O ZINC000762188064 1077824398 /nfs/dbraw/zinc/82/43/98/1077824398.db2.gz RCUWIMYBSRLZEZ-JTQLQIEISA-N -1 3 417.447 0.645 20 30 HCEDHM COc1ncc(NC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1C(N)=O ZINC000762188067 1077824360 /nfs/dbraw/zinc/82/43/60/1077824360.db2.gz RCUWIMYBSRLZEZ-SNVBAGLBSA-N -1 3 417.447 0.645 20 30 HCEDHM C[C@H](CC(=O)N[C@@H](C)CCS(C)(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000762200219 1077826831 /nfs/dbraw/zinc/82/68/31/1077826831.db2.gz HDVYITQQVAJTSU-NWDGAFQWSA-N -1 3 401.510 0.443 20 30 HCEDHM C[C@H](CC(=O)N[C@H](C)CCS(C)(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000762200222 1077826853 /nfs/dbraw/zinc/82/68/53/1077826853.db2.gz HDVYITQQVAJTSU-VXGBXAGGSA-N -1 3 401.510 0.443 20 30 HCEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N[C@H]1CCN(C(=O)C2CCCC2)C1 ZINC000762200553 1077826654 /nfs/dbraw/zinc/82/66/54/1077826654.db2.gz NCXGYXIFTYNZNO-AWEZNQCLSA-N -1 3 404.492 0.632 20 30 HCEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N[C@@H]1CCN(C(=O)C2CCCC2)C1 ZINC000762200555 1077826709 /nfs/dbraw/zinc/82/67/09/1077826709.db2.gz NCXGYXIFTYNZNO-CQSZACIVSA-N -1 3 404.492 0.632 20 30 HCEDHM COc1ccc([C@H](CCO)NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000762278633 1077835732 /nfs/dbraw/zinc/83/57/32/1077835732.db2.gz LWOGDLHGANQIGC-INIZCTEOSA-N -1 3 403.460 0.974 20 30 HCEDHM COc1ccc([C@@H](CCO)NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000762278636 1077835746 /nfs/dbraw/zinc/83/57/46/1077835746.db2.gz LWOGDLHGANQIGC-MRXNPFEDSA-N -1 3 403.460 0.974 20 30 HCEDHM COC(=O)[C@H](CC(F)F)NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000762350628 1077842122 /nfs/dbraw/zinc/84/21/22/1077842122.db2.gz PSEGSNIXNIFYDQ-KOLCDFICSA-N -1 3 403.407 0.817 20 30 HCEDHM 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