smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC#CCCCC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000472281465 244295130 /nfs/dbraw/zinc/29/51/30/244295130.db2.gz TZJLPUYOYAGIGO-UHFFFAOYSA-N 0 2 305.428 3.129 10 30 DGEELN N#CC1(c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2)CC1 ZINC000180880316 400886652 /nfs/dbraw/zinc/88/66/52/400886652.db2.gz LLUDMQIGXUKSGM-UHFFFAOYSA-N 0 2 323.308 3.108 10 30 DGEELN Cc1ccc(C#N)cc1S(=O)(=O)Nc1nc(C(C)C)cs1 ZINC000070432145 425972406 /nfs/dbraw/zinc/97/24/06/425972406.db2.gz ZSUXGLYOCISVEO-UHFFFAOYSA-N 0 2 321.427 3.247 10 30 DGEELN CCCCC[C@@H]1CC(=O)C(Br)C(O)=C1C(=O)OC ZINC000100222477 431980918 /nfs/dbraw/zinc/98/09/18/431980918.db2.gz MPDHSQSUKUELJW-PSASIEDQSA-N 0 2 319.195 3.109 10 30 DGEELN CCCCC[C@@H]1CC(=O)C(Br)C(=O)[C@@H]1C(=O)OC ZINC000100222477 431980919 /nfs/dbraw/zinc/98/09/19/431980919.db2.gz MPDHSQSUKUELJW-PSASIEDQSA-N 0 2 319.195 3.109 10 30 DGEELN C=CCC(C)(C)C(=O)N=c1nc(-c2cccc(OC)c2)[nH]s1 ZINC000449844131 433830062 /nfs/dbraw/zinc/83/00/62/433830062.db2.gz KDZRVRXKEXEKSZ-UHFFFAOYSA-N 0 2 317.414 3.176 10 30 DGEELN C=C(C)C[C@@H](C)C(=O)Nc1nc(-c2ccc(O)c(Cl)c2)n[nH]1 ZINC000450696292 434348095 /nfs/dbraw/zinc/34/80/95/434348095.db2.gz KWSMUIZGWDYJOD-SECBINFHSA-N 0 2 320.780 3.372 10 30 DGEELN COc1ccc(OC)c(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 ZINC000095938425 295174070 /nfs/dbraw/zinc/17/40/70/295174070.db2.gz RAKCKVWEBJWDQF-SXGWCWSVSA-N 0 2 302.286 3.068 10 30 DGEELN C=C(CC)CNC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000455166565 534409592 /nfs/dbraw/zinc/40/95/92/534409592.db2.gz WMUAVVOGWZGBLQ-UHFFFAOYSA-N 0 2 308.432 3.085 10 30 DGEELN C#CCOc1cccc(NS(=O)(=O)c2ccc(CC)s2)c1 ZINC000261467914 656790158 /nfs/dbraw/zinc/79/01/58/656790158.db2.gz ZMPJYYHRQMYHRT-UHFFFAOYSA-N 0 2 321.423 3.123 10 30 DGEELN O=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccn(C3CCCC3)n2)c1 ZINC000178984506 657380317 /nfs/dbraw/zinc/38/03/17/657380317.db2.gz KXTOAXKWYUDUSK-LICLKQGHSA-N 0 2 314.345 3.231 10 30 DGEELN N#C[C@H](C(=O)[C@@H]1C[C@H]1C1CC1)c1nc(-c2ccncc2)cs1 ZINC000246105114 662247431 /nfs/dbraw/zinc/24/74/31/662247431.db2.gz JBOKQAUZDNILJQ-BFHYXJOUSA-N 0 2 309.394 3.427 10 30 DGEELN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1c[nH]c2c(C)cccc2c1=O ZINC000622180740 401355798 /nfs/dbraw/zinc/35/57/98/401355798.db2.gz VTPZOVRNHTYNLX-OKILXGFUSA-N 0 2 308.381 3.160 10 30 DGEELN C=C1CCN(C(=O)c2cc(Br)c(F)cc2O)CC1 ZINC000294763653 434137752 /nfs/dbraw/zinc/13/77/52/434137752.db2.gz ZYWSHJPIZLKOIH-UHFFFAOYSA-N 0 2 314.154 3.086 10 30 DGEELN CCC[C@H](NC(=O)c1cc(C#N)c(SC)[nH]c1=O)C1CCC1 ZINC000458310056 535693891 /nfs/dbraw/zinc/69/38/91/535693891.db2.gz QKMDHKZGQDQJPO-ZDUSSCGKSA-N 0 2 319.430 3.079 10 30 DGEELN C=CCC[C@@H](C[N@H+](C)Cc1cnccn1)Oc1cc[nH+]c(C)c1 ZINC000072481131 431335540 /nfs/dbraw/zinc/33/55/40/431335540.db2.gz PLBJBCITRJYZSZ-SFHVURJKSA-N 0 2 312.417 3.026 10 30 DGEELN C=C(C)COCCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000119648936 431714737 /nfs/dbraw/zinc/71/47/37/431714737.db2.gz CTYHAYMTPVOVFI-UHFFFAOYSA-N 0 2 304.173 3.022 10 30 DGEELN C=CCN(Cc1ccccc1)C(=O)c1c(O)cc(F)cc1F ZINC000156070277 432587005 /nfs/dbraw/zinc/58/70/05/432587005.db2.gz USVSVTHXFOSSMU-UHFFFAOYSA-N 0 2 303.308 3.499 10 30 DGEELN C=CCC(F)(F)C(=O)N[C@H](c1nccs1)C(F)(F)F ZINC000293911218 433919823 /nfs/dbraw/zinc/91/98/23/433919823.db2.gz LCGMJVVCOQBYCX-ZCFIWIBFSA-N 0 2 300.252 3.074 10 30 DGEELN Cc1scc(C(=O)[C@H](C#N)c2nc3c(nccc3C)[nH]2)c1C ZINC000560962613 332397171 /nfs/dbraw/zinc/39/71/71/332397171.db2.gz ZUAZCGQSJXWDRJ-NSHDSACASA-N 0 2 310.382 3.435 10 30 DGEELN CCc1cc(NS(=O)(=O)c2ccc(C#N)s2)ccc1C ZINC000312503789 546453477 /nfs/dbraw/zinc/45/34/77/546453477.db2.gz CLCWPLRBMHZEIB-UHFFFAOYSA-N 0 2 306.412 3.291 10 30 DGEELN CC(C)c1csc(C(C#N)C(=O)CCOCC(F)(F)F)n1 ZINC000177759762 655945843 /nfs/dbraw/zinc/94/58/43/655945843.db2.gz CJCMJDMZVQOGGV-SECBINFHSA-N 0 2 320.336 3.412 10 30 DGEELN CC(C)c1csc([C@H](C#N)C(=O)CCOCC(F)(F)F)n1 ZINC000177759762 655945844 /nfs/dbraw/zinc/94/58/44/655945844.db2.gz CJCMJDMZVQOGGV-SECBINFHSA-N 0 2 320.336 3.412 10 30 DGEELN C=CCOc1ccccc1CNC(=O)c1oc(C2CC2)nc1C ZINC000273724262 211007216 /nfs/dbraw/zinc/00/72/16/211007216.db2.gz SFFUBBOWGYYUCV-UHFFFAOYSA-N 0 2 312.369 3.355 10 30 DGEELN C=CCOc1ccccc1CNC(=O)c1c(O)cc(F)cc1F ZINC000601024766 400206924 /nfs/dbraw/zinc/20/69/24/400206924.db2.gz COPLNDXJIFFHMP-UHFFFAOYSA-N 0 2 319.307 3.165 10 30 DGEELN CC(=O)c1cc(C(O)=C(C#N)c2nc3ccccc3s2)n(C)c1 ZINC000048822657 400661215 /nfs/dbraw/zinc/66/12/15/400661215.db2.gz ABBBXWUZBRSHKO-LBPRGKRZSA-N 0 2 323.377 3.327 10 30 DGEELN CC(=O)c1cc(C(=O)[C@H](C#N)c2nc3ccccc3s2)n(C)c1 ZINC000048822657 400661217 /nfs/dbraw/zinc/66/12/17/400661217.db2.gz ABBBXWUZBRSHKO-LBPRGKRZSA-N 0 2 323.377 3.327 10 30 DGEELN C=CC[C@@H]1CCN(C(=O)N=c2nc(-c3ccccc3)[nH]s2)C1 ZINC000626300543 401336881 /nfs/dbraw/zinc/33/68/81/401336881.db2.gz KLGSHGAJQJZNBT-GFCCVEGCSA-N 0 2 314.414 3.057 10 30 DGEELN C=CC[C@H]1CCN(C(=O)N=c2nc(-c3ccccc3)[nH]s2)C1 ZINC000626300544 401336917 /nfs/dbraw/zinc/33/69/17/401336917.db2.gz KLGSHGAJQJZNBT-LBPRGKRZSA-N 0 2 314.414 3.057 10 30 DGEELN Cc1csc(C(C#N)C(=O)c2oc(CC(C)C)nc2C)n1 ZINC000190773627 432188678 /nfs/dbraw/zinc/18/86/78/432188678.db2.gz MMYKRQNSWIFACA-LLVKDONJSA-N 0 2 303.387 3.437 10 30 DGEELN CC1(C)CCCN(C(=O)c2cc(F)c(O)c(Cl)c2)[C@@H]1C#N ZINC000277910402 280974295 /nfs/dbraw/zinc/97/42/95/280974295.db2.gz AVANHYBQFJDWFV-GFCCVEGCSA-N 0 2 310.756 3.339 10 30 DGEELN C=CCC1(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])CCCC1 ZINC000456510300 433700838 /nfs/dbraw/zinc/70/08/38/433700838.db2.gz RTMQRKXPNDWNEY-UHFFFAOYSA-N 0 2 304.346 3.167 10 30 DGEELN CCC[C@H](NC(=O)c1cc(C#N)c(SC)[nH]c1=O)C(C)(C)C ZINC000452661233 434670816 /nfs/dbraw/zinc/67/08/16/434670816.db2.gz JKEOLEUNXFHJNH-LBPRGKRZSA-N 0 2 321.446 3.325 10 30 DGEELN C=C[C@@H](CC(=O)N=c1nc(C2(C)CC2)[nH]s1)c1ccccc1 ZINC000529700118 435040177 /nfs/dbraw/zinc/04/01/77/435040177.db2.gz XMXKSOKTVQYKGY-LBPRGKRZSA-N 0 2 313.426 3.310 10 30 DGEELN CC(C)c1csc(C(C#N)C(=O)CCOCC(F)(F)F)n1 ZINC000177759747 655945854 /nfs/dbraw/zinc/94/58/54/655945854.db2.gz CJCMJDMZVQOGGV-VIFPVBQESA-N 0 2 320.336 3.412 10 30 DGEELN CC(C)c1csc([C@@H](C#N)C(=O)CCOCC(F)(F)F)n1 ZINC000177759747 655945855 /nfs/dbraw/zinc/94/58/55/655945855.db2.gz CJCMJDMZVQOGGV-VIFPVBQESA-N 0 2 320.336 3.412 10 30 DGEELN Cc1cc([N+](=O)[O-])ccc1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000257354204 401109692 /nfs/dbraw/zinc/10/96/92/401109692.db2.gz WIHPUNKFOMBDGC-UHFFFAOYSA-N 0 2 301.258 3.268 10 30 DGEELN CC(C)c1csc(C(C#N)C(=O)c2cn3ccnc3s2)n1 ZINC000190822586 432191672 /nfs/dbraw/zinc/19/16/72/432191672.db2.gz IDDYNZQFMPIURM-VIFPVBQESA-N 0 2 316.411 3.466 10 30 DGEELN CC(C)c1csc([C@@H](C#N)C(=O)c2cn3ccnc3s2)n1 ZINC000190822586 432191678 /nfs/dbraw/zinc/19/16/78/432191678.db2.gz IDDYNZQFMPIURM-VIFPVBQESA-N 0 2 316.411 3.466 10 30 DGEELN N#CCCCOc1cccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000188413541 432723745 /nfs/dbraw/zinc/72/37/45/432723745.db2.gz FNZYFLPIVFFOIY-GOSISDBHSA-N 0 2 324.428 3.230 10 30 DGEELN CCC1(CC)CCN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1 ZINC000446970555 433135438 /nfs/dbraw/zinc/13/54/38/433135438.db2.gz CPVXIMTTYHPEJO-UHFFFAOYSA-N 0 2 319.430 3.033 10 30 DGEELN C=CCCOCCCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000361663956 433328434 /nfs/dbraw/zinc/32/84/34/433328434.db2.gz YHXWJGAMUKILFN-UHFFFAOYSA-N 0 2 308.334 3.002 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N[C@]2(C)CCCC[C@@H]2C)cc1C#N ZINC000457274932 434079072 /nfs/dbraw/zinc/07/90/72/434079072.db2.gz WAFGKIAFYZORHC-MGPLVRAMSA-N 0 2 319.430 3.079 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N[C@@H](C)CCC=C(C)C)cc1C#N ZINC000452555258 434643938 /nfs/dbraw/zinc/64/39/38/434643938.db2.gz YNMRHYYHCPYFAM-NSHDSACASA-N 0 2 319.430 3.245 10 30 DGEELN CCC[C@@H](NC(=O)c1cc(C#N)c(SC)[nH]c1=O)C(C)(C)C ZINC000452661232 434670713 /nfs/dbraw/zinc/67/07/13/434670713.db2.gz JKEOLEUNXFHJNH-GFCCVEGCSA-N 0 2 321.446 3.325 10 30 DGEELN Cc1[nH+]c(C([O-])=C(C#N)c2cnc3ccccc3n2)c(C)s1 ZINC000190911974 337291326 /nfs/dbraw/zinc/29/13/26/337291326.db2.gz ZNYQUWVXFZAAPU-NSHDSACASA-N 0 2 308.366 3.193 10 30 DGEELN C=CC(C)(C)CNC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000455166176 534510008 /nfs/dbraw/zinc/51/00/08/534510008.db2.gz WEJVDAJEXGDVFE-UHFFFAOYSA-N 0 2 322.459 3.331 10 30 DGEELN CCOc1c(F)cccc1C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000173897863 528185084 /nfs/dbraw/zinc/18/50/84/528185084.db2.gz BVHKAGLDPUSSPV-LLVKDONJSA-N 0 2 304.346 3.479 10 30 DGEELN CCOc1c(F)cccc1C(=O)C(C#N)c1nc(C)cs1 ZINC000173897863 528185087 /nfs/dbraw/zinc/18/50/87/528185087.db2.gz BVHKAGLDPUSSPV-LLVKDONJSA-N 0 2 304.346 3.479 10 30 DGEELN CC(C)[C@H](O)CC(=O)Nc1ccccc1S[C@@H](C)CC#N ZINC000159561748 186127351 /nfs/dbraw/zinc/12/73/51/186127351.db2.gz YHGQQBLVTIWVPW-GXTWGEPZSA-N 0 2 306.431 3.426 10 30 DGEELN C=CC[C@@H]1CCN(C(=O)N=c2nc(-c3ccsc3)[nH]s2)C1 ZINC000626498000 401366829 /nfs/dbraw/zinc/36/68/29/401366829.db2.gz KKFBCARZMASXPJ-SNVBAGLBSA-N 0 2 320.443 3.118 10 30 DGEELN CCCCC[C@@H]1CC(=O)C(Br)C(O)=C1C(=O)OC ZINC000100222484 431980835 /nfs/dbraw/zinc/98/08/35/431980835.db2.gz MPDHSQSUKUELJW-SCZZXKLOSA-N 0 2 319.195 3.109 10 30 DGEELN CCCCC[C@@H]1CC(=O)C(Br)C(=O)[C@H]1C(=O)OC ZINC000100222484 431980837 /nfs/dbraw/zinc/98/08/37/431980837.db2.gz MPDHSQSUKUELJW-SCZZXKLOSA-N 0 2 319.195 3.109 10 30 DGEELN CCc1ccc(S(=O)(=O)Nc2ccc(F)c(C#N)c2)s1 ZINC000051637947 431951588 /nfs/dbraw/zinc/95/15/88/431951588.db2.gz UXNPFABDIFLKHO-UHFFFAOYSA-N 0 2 310.375 3.122 10 30 DGEELN Cc1cc([N+](=O)[O-])ccc1C(=O)[C@H](C#N)c1nc2ccccc2[nH]1 ZINC000102116008 431991952 /nfs/dbraw/zinc/99/19/52/431991952.db2.gz QWEWGZYRAGIPDF-ZDUSSCGKSA-N 0 2 320.308 3.270 10 30 DGEELN CCCOc1nc(C)ccc1C(=O)C(C#N)c1nc(C)cs1 ZINC000192187654 432342567 /nfs/dbraw/zinc/34/25/67/432342567.db2.gz QHJSVCRMBKUTGJ-CYBMUJFWSA-N 0 2 315.398 3.434 10 30 DGEELN CCCOc1nc(C)ccc1C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000192187654 432342569 /nfs/dbraw/zinc/34/25/69/432342569.db2.gz QHJSVCRMBKUTGJ-CYBMUJFWSA-N 0 2 315.398 3.434 10 30 DGEELN Cc1nc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C)c(C)s1 ZINC000178700725 432768917 /nfs/dbraw/zinc/76/89/17/432768917.db2.gz RTRCIJGGLXORJV-LLVKDONJSA-N 0 2 310.382 3.137 10 30 DGEELN CCCc1c(N=c2nc(C)[nH]s2)cnn1-c1cccc(C#N)c1 ZINC000438882249 434541738 /nfs/dbraw/zinc/54/17/38/434541738.db2.gz DKOVFVGENJFXLR-UHFFFAOYSA-N 0 2 324.413 3.022 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N2CCCC(C)(C)CC2)cc1C#N ZINC000440041537 434675542 /nfs/dbraw/zinc/67/55/42/434675542.db2.gz FXJLWYCOYFRTSJ-UHFFFAOYSA-N 0 2 319.430 3.033 10 30 DGEELN N#Cc1c[nH]c2cc(-c3nc4ccccc4s3)c(O)cc2c1=O ZINC000095937948 303178911 /nfs/dbraw/zinc/17/89/11/303178911.db2.gz ZGSHBSAKEKIHIC-UHFFFAOYSA-N 0 2 319.345 3.382 10 30 DGEELN CN(C(=O)c1cc(F)c(O)c(Cl)c1)c1cccc(C#N)c1 ZINC000194489093 323477489 /nfs/dbraw/zinc/47/74/89/323477489.db2.gz HCQBAJWSJJBOHS-UHFFFAOYSA-N 0 2 304.708 3.333 10 30 DGEELN C#CCOc1ccc(NS(=O)(=O)c2ccc(CC)s2)cc1 ZINC000730996576 574541085 /nfs/dbraw/zinc/54/10/85/574541085.db2.gz VJZLGDAMZDLGNO-UHFFFAOYSA-N 0 2 321.423 3.123 10 30 DGEELN N#Cc1ccccc1NS(=O)(=O)/C=C\c1ccc(F)cc1 ZINC000588385973 1082100646 /nfs/dbraw/zinc/10/06/46/1082100646.db2.gz OFILSQJDWCBQON-KTKRTIGZSA-N 0 2 302.330 3.110 10 30 DGEELN N#Cc1cc(NC(=O)c2cc(F)c(O)c(Cl)c2)ccc1F ZINC000184371699 228383419 /nfs/dbraw/zinc/38/34/19/228383419.db2.gz CDVWDGCFSYFJJN-UHFFFAOYSA-N 0 2 308.671 3.448 10 30 DGEELN Cc1cc2c(cc1C)NC1(CCCCC1)C(=[NH+]CC(=O)[O-])N2 ZINC000032918736 431802239 /nfs/dbraw/zinc/80/22/39/431802239.db2.gz GDCZYCVMBQEMBX-UHFFFAOYSA-N 0 2 301.390 3.327 10 30 DGEELN C=C(C)CN(CC)C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000363930673 434189166 /nfs/dbraw/zinc/18/91/66/434189166.db2.gz BPSWBSGHYIRWJW-UHFFFAOYSA-N 0 2 308.432 3.118 10 30 DGEELN C=CC[C@H](CC)NC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000439378438 434597594 /nfs/dbraw/zinc/59/75/94/434597594.db2.gz LHXOEGLGIKGDDK-JTQLQIEISA-N 0 2 322.459 3.473 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N[C@H](C)C2CCCCC2)cc1C#N ZINC000439798624 434648503 /nfs/dbraw/zinc/64/85/03/434648503.db2.gz DHYSQONVWMZSPK-SNVBAGLBSA-N 0 2 319.430 3.079 10 30 DGEELN C=CC(C)(C)CNC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000455161431 534510465 /nfs/dbraw/zinc/51/04/65/534510465.db2.gz RFVTYRWQRLRDAR-UHFFFAOYSA-N 0 2 308.432 3.022 10 30 DGEELN O=[N+]([O-])c1ccc(O)c(/C=N\Cc2ccn(C3CCCC3)n2)c1 ZINC000255372949 655720422 /nfs/dbraw/zinc/72/04/22/655720422.db2.gz KXTOAXKWYUDUSK-YVLHZVERSA-N 0 2 314.345 3.231 10 30 DGEELN C[C@H]1CC[N@H+](CC#Cc2ccc(Cl)cc2)C[C@@H]1n1cc[nH+]c1 ZINC000129437984 432005900 /nfs/dbraw/zinc/00/59/00/432005900.db2.gz UHENEZVIMGOORC-YJBOKZPZSA-N 0 2 313.832 3.471 10 30 DGEELN N#C[C@H](C(=O)c1scnc1C1CC1)c1cnc2ccccc2n1 ZINC000190885798 432196470 /nfs/dbraw/zinc/19/64/70/432196470.db2.gz XZNWEJZLXXWWLP-NSHDSACASA-N 0 2 320.377 3.454 10 30 DGEELN N#CC(C(=O)c1scnc1C1CC1)c1cnc2ccccc2n1 ZINC000190885798 432196475 /nfs/dbraw/zinc/19/64/75/432196475.db2.gz XZNWEJZLXXWWLP-NSHDSACASA-N 0 2 320.377 3.454 10 30 DGEELN Cc1cc(C#N)ccc1C(=O)[C@@H](C#N)c1cnc2ccccc2n1 ZINC000190914728 432200862 /nfs/dbraw/zinc/20/08/62/432200862.db2.gz GQMIACLXMZKWNF-HNNXBMFYSA-N 0 2 312.332 3.300 10 30 DGEELN Cc1cc(C#N)ccc1C(O)=C(C#N)c1cnc2ccccc2n1 ZINC000190914728 432200865 /nfs/dbraw/zinc/20/08/65/432200865.db2.gz GQMIACLXMZKWNF-HNNXBMFYSA-N 0 2 312.332 3.300 10 30 DGEELN Cc1cc(C#N)ccc1C(=O)C(C#N)c1cnc2ccccc2n1 ZINC000190914728 432200867 /nfs/dbraw/zinc/20/08/67/432200867.db2.gz GQMIACLXMZKWNF-HNNXBMFYSA-N 0 2 312.332 3.300 10 30 DGEELN COCc1ccsc1C(=O)C(C#N)c1cnc2ccccc2n1 ZINC000190972054 432207260 /nfs/dbraw/zinc/20/72/60/432207260.db2.gz ASLUCMWGALNZAW-LBPRGKRZSA-N 0 2 323.377 3.328 10 30 DGEELN COCc1ccsc1C(=O)[C@@H](C#N)c1cnc2ccccc2n1 ZINC000190972054 432207266 /nfs/dbraw/zinc/20/72/66/432207266.db2.gz ASLUCMWGALNZAW-LBPRGKRZSA-N 0 2 323.377 3.328 10 30 DGEELN Cn1c(C#N)ccc1C(=O)[C@@H](C#N)c1ncc(C(C)(C)C)s1 ZINC000453784451 433265222 /nfs/dbraw/zinc/26/52/22/433265222.db2.gz XVZVFTAMCMTCIV-LLVKDONJSA-N 0 2 312.398 3.141 10 30 DGEELN Cn1c(C#N)ccc1C(O)=C(C#N)c1ncc(C(C)(C)C)s1 ZINC000453784451 433265231 /nfs/dbraw/zinc/26/52/31/433265231.db2.gz XVZVFTAMCMTCIV-LLVKDONJSA-N 0 2 312.398 3.141 10 30 DGEELN C=CCCCNC(=O)N=c1nc(-c2cccc(Cl)c2)[nH]s1 ZINC000447993810 433340545 /nfs/dbraw/zinc/34/05/45/433340545.db2.gz SCFNMMCGTDKYDB-UHFFFAOYSA-N 0 2 322.821 3.368 10 30 DGEELN Cc1[nH+]c(C([O-])=C(C#N)c2cnc3ccccc3n2)c(C)s1 ZINC000190911987 337291263 /nfs/dbraw/zinc/29/12/63/337291263.db2.gz ZNYQUWVXFZAAPU-LLVKDONJSA-N 0 2 308.366 3.193 10 30 DGEELN CCc1ccc(S(=O)(=O)Nc2cccc(OCC#N)c2)s1 ZINC000048441146 657230428 /nfs/dbraw/zinc/23/04/28/657230428.db2.gz FWABPDACQJDIJU-UHFFFAOYSA-N 0 2 322.411 3.014 10 30 DGEELN Cc1csc([C@@H](C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000079639007 662116259 /nfs/dbraw/zinc/11/62/59/662116259.db2.gz DBWGDWQUVWUZAV-YBJDMEARSA-N 0 2 320.377 3.284 10 30 DGEELN CN(Cc1ccc(C#N)cc1)C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184240807 529983773 /nfs/dbraw/zinc/98/37/73/529983773.db2.gz KBUFSDHCZSTQTO-UHFFFAOYSA-N 0 2 318.735 3.329 10 30 DGEELN C=CCCC(C)(C)CNC(=O)c1cn[nH]c1-c1cnn(CC)c1 ZINC000633964861 401168018 /nfs/dbraw/zinc/16/80/18/401168018.db2.gz FKHUMPLDJSDVKY-UHFFFAOYSA-N 0 2 315.421 3.015 10 30 DGEELN CC(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000077612896 431612735 /nfs/dbraw/zinc/61/27/35/431612735.db2.gz UYKUMIFJIQWBRP-ZIAGYGMSSA-N 0 2 319.368 3.019 10 30 DGEELN CC(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000077612894 280625493 /nfs/dbraw/zinc/62/54/93/280625493.db2.gz UYKUMIFJIQWBRP-KGLIPLIRSA-N 0 2 319.368 3.019 10 30 DGEELN CCCCC[C@H]1CC(=O)C(Br)C(O)=C1C(=O)OC ZINC000100222489 431981131 /nfs/dbraw/zinc/98/11/31/431981131.db2.gz MPDHSQSUKUELJW-WPRPVWTQSA-N 0 2 319.195 3.109 10 30 DGEELN CCCCC[C@H]1CC(=O)C(Br)C(=O)[C@H]1C(=O)OC ZINC000100222489 431981133 /nfs/dbraw/zinc/98/11/33/431981133.db2.gz MPDHSQSUKUELJW-WPRPVWTQSA-N 0 2 319.195 3.109 10 30 DGEELN CC1(C#N)CCN(C(=O)c2ccc(Cl)c(Cl)c2O)CC1 ZINC000272486471 432510894 /nfs/dbraw/zinc/51/08/94/432510894.db2.gz DBBQAKGENUFYII-UHFFFAOYSA-N 0 2 313.184 3.465 10 30 DGEELN C=CCCCCCN(C)C(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000156076796 432588275 /nfs/dbraw/zinc/58/82/75/432588275.db2.gz OANSRCTVHGLFOD-UHFFFAOYSA-N 0 2 313.401 3.462 10 30 DGEELN N#Cc1ccccc1-c1ccc(CSc2n[nH]c(=O)[nH]2)cc1 ZINC000187647612 432673957 /nfs/dbraw/zinc/67/39/57/432673957.db2.gz OZWYGZIBTDSKEW-UHFFFAOYSA-N 0 2 308.366 3.341 10 30 DGEELN C=CC[C@@H](CC)NC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000439382101 434596701 /nfs/dbraw/zinc/59/67/01/434596701.db2.gz VRCDPYOBMUBHQH-SNVBAGLBSA-N 0 2 308.432 3.165 10 30 DGEELN C=C[C@H](CC(=O)N=c1nc(C2(C)CC2)[nH]s1)c1ccccc1 ZINC000529700115 435040247 /nfs/dbraw/zinc/04/02/47/435040247.db2.gz XMXKSOKTVQYKGY-GFCCVEGCSA-N 0 2 313.426 3.310 10 30 DGEELN C=CC[C@@H](Cc1ccccc1)Nc1nc([C@@H](C)OC)ns1 ZINC000413582473 527103907 /nfs/dbraw/zinc/10/39/07/527103907.db2.gz RMWRSTOKGVWRRP-OCCSQVGLSA-N 0 2 303.431 3.267 10 30 DGEELN C=CC[C@H](NC(=O)c1c(O)cc(F)cc1F)c1ccncc1 ZINC000734554430 574667401 /nfs/dbraw/zinc/66/74/01/574667401.db2.gz BQNVSUSXNZQRJI-ZDUSSCGKSA-N 0 2 304.296 3.113 10 30 DGEELN Cc1cccc(NS(=O)(=O)/C=C\c2ccc(F)cc2)c1C#N ZINC000588385972 1082100754 /nfs/dbraw/zinc/10/07/54/1082100754.db2.gz NYYAQGSTWAQKNY-KTKRTIGZSA-N 0 2 316.357 3.418 10 30 DGEELN CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000004863949 181165282 /nfs/dbraw/zinc/16/52/82/181165282.db2.gz WEMUNNMUGUQEJO-DEDYPNTBSA-N 0 2 320.352 3.407 10 30 DGEELN CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000004863949 181165283 /nfs/dbraw/zinc/16/52/83/181165283.db2.gz WEMUNNMUGUQEJO-DEDYPNTBSA-N 0 2 320.352 3.407 10 30 DGEELN CCOC(=O)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000095933418 431926996 /nfs/dbraw/zinc/92/69/96/431926996.db2.gz JMQKHABNBPLGRP-YVLHZVERSA-N 0 2 314.297 3.228 10 30 DGEELN Cc1nc(C(=O)[C@H](C#N)c2nc3ccccc3n2C)c(C)s1 ZINC000178700737 432768413 /nfs/dbraw/zinc/76/84/13/432768413.db2.gz RTRCIJGGLXORJV-NSHDSACASA-N 0 2 310.382 3.137 10 30 DGEELN C=CCN(C(=O)N=c1nc(-c2sccc2C)[nH]s1)C1CC1 ZINC000352952909 527538747 /nfs/dbraw/zinc/53/87/47/527538747.db2.gz AWWJHOUWVDPLPN-UHFFFAOYSA-N 0 2 320.443 3.179 10 30 DGEELN Cc1ccc2c(n1)[nH]cc(C(=O)NCC1CCSCC1)c2=O ZINC000329366737 546485734 /nfs/dbraw/zinc/48/57/34/546485734.db2.gz HALCOZLHYIWNKP-UHFFFAOYSA-N 0 2 317.414 3.092 10 30 DGEELN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000005540210 257231496 /nfs/dbraw/zinc/23/14/96/257231496.db2.gz WIHPUNKFOMBDGC-OVCLIPMQSA-N 0 2 301.258 3.268 10 30 DGEELN N#CCCN(Cc1ccco1)C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184345107 228382800 /nfs/dbraw/zinc/38/28/00/228382800.db2.gz KRLAPCBCDCFKJR-UHFFFAOYSA-N 0 2 322.723 3.334 10 30 DGEELN O=S(=O)(N=C(O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000003156518 431283166 /nfs/dbraw/zinc/28/31/66/431283166.db2.gz CJTSQZMYMSRARW-UHFFFAOYSA-N 0 2 310.762 3.055 10 30 DGEELN CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2ccc(C#N)s2)C1 ZINC000122928877 431848520 /nfs/dbraw/zinc/84/85/20/431848520.db2.gz MPZWGKUFYYTMEH-CYBMUJFWSA-N 0 2 300.431 3.216 10 30 DGEELN C=CCOc1ccccc1C[NH2+]Cc1nc(C)c(C(=O)[O-])s1 ZINC000426673627 433561797 /nfs/dbraw/zinc/56/17/97/433561797.db2.gz YNXDFUXQJSBKLJ-UHFFFAOYSA-N 0 2 318.398 3.004 10 30 DGEELN COC(=O)c1cc(C)cc(C(=O)[C@H](C#N)c2nc(C)cs2)c1 ZINC000459308645 243327892 /nfs/dbraw/zinc/32/78/92/243327892.db2.gz YCEXFLJWPFLKLO-ZDUSSCGKSA-N 0 2 314.366 3.037 10 30 DGEELN COC(=O)c1cc(C)cc(C(=O)C(C#N)c2nc(C)cs2)c1 ZINC000459308645 243327897 /nfs/dbraw/zinc/32/78/97/243327897.db2.gz YCEXFLJWPFLKLO-ZDUSSCGKSA-N 0 2 314.366 3.037 10 30 DGEELN CCC(CC)CN(CCC#N)C(=O)c1c(O)cc(F)cc1F ZINC000088411516 401199357 /nfs/dbraw/zinc/19/93/57/401199357.db2.gz CPGXLDGUHRDDNX-UHFFFAOYSA-N 0 2 310.344 3.462 10 30 DGEELN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC([O-])=[NH+][C@@H]1CCn2cc[nH+]c2C1 ZINC000330199409 432897380 /nfs/dbraw/zinc/89/73/80/432897380.db2.gz VJRFKCJWMPZIPR-KLHDSHLOSA-N 0 2 318.465 3.162 10 30 DGEELN CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH+]=C([O-])N[C@@H]1CCn2cc[nH+]c2C1 ZINC000330199409 432897382 /nfs/dbraw/zinc/89/73/82/432897382.db2.gz VJRFKCJWMPZIPR-KLHDSHLOSA-N 0 2 318.465 3.162 10 30 DGEELN Cn1c(C#N)ccc1C(=O)[C@H](C#N)c1ncc(C(C)(C)C)s1 ZINC000453784456 433266671 /nfs/dbraw/zinc/26/66/71/433266671.db2.gz XVZVFTAMCMTCIV-NSHDSACASA-N 0 2 312.398 3.141 10 30 DGEELN Cn1c(C#N)ccc1C(O)=C(C#N)c1ncc(C(C)(C)C)s1 ZINC000453784456 433266680 /nfs/dbraw/zinc/26/66/80/433266680.db2.gz XVZVFTAMCMTCIV-NSHDSACASA-N 0 2 312.398 3.141 10 30 DGEELN N#CCCN(CC1CC1)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000151779115 534642229 /nfs/dbraw/zinc/64/22/29/534642229.db2.gz DGDKFEATUFAPDC-UHFFFAOYSA-N 0 2 313.184 3.465 10 30 DGEELN C=CC[C@H](C)NC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000352973669 527129305 /nfs/dbraw/zinc/12/93/05/527129305.db2.gz WHENDUFEBJPJJJ-VIFPVBQESA-N 0 2 308.432 3.083 10 30 DGEELN C=CC[C@H](Cc1ccccc1)Nc1nc([C@H](C)OC)ns1 ZINC000413582470 527211933 /nfs/dbraw/zinc/21/19/33/527211933.db2.gz RMWRSTOKGVWRRP-GXTWGEPZSA-N 0 2 303.431 3.267 10 30 DGEELN CC1=NN(c2ccccc2)C(=O)C1=NNc1cccc(C)c1C ZINC000005548640 181256018 /nfs/dbraw/zinc/25/60/18/181256018.db2.gz ZCCVMLFUAFONEK-JZJYNLBNSA-N 0 2 306.369 3.494 10 30 DGEELN Cc1ccc(S(=O)(=O)N=C(O)Nc2cccc(C)c2C)cc1 ZINC000005929697 181297271 /nfs/dbraw/zinc/29/72/71/181297271.db2.gz HAMNNAHDHFVHTM-UHFFFAOYSA-N 0 2 318.398 3.327 10 30 DGEELN C[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000189896010 432102324 /nfs/dbraw/zinc/10/23/24/432102324.db2.gz SIEVJKZASFFMHE-NVXWUHKLSA-N 0 2 306.413 3.448 10 30 DGEELN C=C(C)CCNC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000455150786 242119472 /nfs/dbraw/zinc/11/94/72/242119472.db2.gz IUHRFRPLXSPFSS-UHFFFAOYSA-N 0 2 308.432 3.085 10 30 DGEELN Cc1cc(C#N)ccc1S(=O)(=O)Nc1nc(C(C)C)cs1 ZINC000172674901 228276788 /nfs/dbraw/zinc/27/67/88/228276788.db2.gz RTOAVVNOTYEHKY-UHFFFAOYSA-N 0 2 321.427 3.247 10 30 DGEELN N#Cc1ccc(NS(=O)(=O)c2c(F)cccc2Cl)cc1 ZINC000125279189 431920209 /nfs/dbraw/zinc/92/02/09/431920209.db2.gz ODODECMTCFKFNI-UHFFFAOYSA-N 0 2 310.737 3.152 10 30 DGEELN Cc1ccc([N+](=O)[O-])cc1/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000095938432 431926845 /nfs/dbraw/zinc/92/68/45/431926845.db2.gz UFZGUAJIDXQBGP-NVNXTCNLSA-N 0 2 301.258 3.268 10 30 DGEELN C[C@H]1CCC[C@](C#N)(NC(=O)c2cc(F)c(O)c(Cl)c2)C1 ZINC000184416261 432389203 /nfs/dbraw/zinc/38/92/03/432389203.db2.gz UUOWORNHJRXWIW-VFZGTOFNSA-N 0 2 310.756 3.387 10 30 DGEELN C=CCC1(CNC(=O)c2cccc(O)c2[N+](=O)[O-])CCCC1 ZINC000456510833 433700624 /nfs/dbraw/zinc/70/06/24/433700624.db2.gz SCJQKRYHRQZIJH-UHFFFAOYSA-N 0 2 304.346 3.167 10 30 DGEELN C[C@H]1CCC[C@@](C#N)(NC(=O)c2cc(F)c(O)c(Cl)c2)C1 ZINC000184416222 299874338 /nfs/dbraw/zinc/87/43/38/299874338.db2.gz UUOWORNHJRXWIW-BJOHPYRUSA-N 0 2 310.756 3.387 10 30 DGEELN Cc1cc(O)c(C(=O)C=Cc2ccc(C(C)(C)C)s2)c(=O)o1 ZINC000178985463 528094953 /nfs/dbraw/zinc/09/49/53/528094953.db2.gz JKDYNELBFPJWKC-KEDPEKRHSA-N 0 2 318.394 3.274 10 30 DGEELN O=[N+]([O-])c1ccc(O)c(/C=N\CCOc2ccc(F)cc2F)c1 ZINC000255442559 655752957 /nfs/dbraw/zinc/75/29/57/655752957.db2.gz HMFQEUUJGDZBOX-NVMNQCDNSA-N 0 2 322.267 3.077 10 30 DGEELN CC(=O)N(C)c1cccc(N=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000255603806 655863737 /nfs/dbraw/zinc/86/37/37/655863737.db2.gz GNTBIZZIIAHBSS-UHFFFAOYSA-N 0 2 313.313 3.034 10 30 DGEELN CC(C)c1csc(C(C#N)C(=O)CCOC2CCOCC2)n1 ZINC000084695998 662202763 /nfs/dbraw/zinc/20/27/63/662202763.db2.gz MTBSDRVBTRGTEL-ZDUSSCGKSA-N 0 2 322.430 3.028 10 30 DGEELN CC(C)c1csc([C@@H](C#N)C(=O)CCOC2CCOCC2)n1 ZINC000084695998 662202764 /nfs/dbraw/zinc/20/27/64/662202764.db2.gz MTBSDRVBTRGTEL-ZDUSSCGKSA-N 0 2 322.430 3.028 10 30 DGEELN CCc1ccc(S(=O)(=O)Nc2ccc(C#N)c(F)c2)s1 ZINC000307970799 529699095 /nfs/dbraw/zinc/69/90/95/529699095.db2.gz XJOBDOSIBANRMA-UHFFFAOYSA-N 0 2 310.375 3.122 10 30 DGEELN C[C@@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000189895997 432103248 /nfs/dbraw/zinc/10/32/48/432103248.db2.gz SIEVJKZASFFMHE-DOTOQJQBSA-N 0 2 306.413 3.448 10 30 DGEELN COC(=O)c1cc(C)cc(C(=O)[C@@H](C#N)c2nc(C)cs2)c1 ZINC000459308644 243327550 /nfs/dbraw/zinc/32/75/50/243327550.db2.gz YCEXFLJWPFLKLO-CYBMUJFWSA-N 0 2 314.366 3.037 10 30 DGEELN COC(=O)c1cc(C)cc(C(=O)C(C#N)c2nc(C)cs2)c1 ZINC000459308644 243327557 /nfs/dbraw/zinc/32/75/57/243327557.db2.gz YCEXFLJWPFLKLO-CYBMUJFWSA-N 0 2 314.366 3.037 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N(CC2CCC2)C(C)C)cc1C#N ZINC000444528331 533076726 /nfs/dbraw/zinc/07/67/26/533076726.db2.gz WIBOWUJBTSYXLJ-UHFFFAOYSA-N 0 2 319.430 3.031 10 30 DGEELN C=C[C@@H]1CCCCN1C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000579434027 400339069 /nfs/dbraw/zinc/33/90/69/400339069.db2.gz DWQHHSIODSRTTH-LLVKDONJSA-N 0 2 320.443 3.261 10 30 DGEELN CC(=O)c1cc(C(O)=C(C#N)c2nc3ccccc3s2)n(C)c1 ZINC000048822654 400661164 /nfs/dbraw/zinc/66/11/64/400661164.db2.gz ABBBXWUZBRSHKO-GFCCVEGCSA-N 0 2 323.377 3.327 10 30 DGEELN CC(=O)c1cc(C(=O)[C@@H](C#N)c2nc3ccccc3s2)n(C)c1 ZINC000048822654 400661165 /nfs/dbraw/zinc/66/11/65/400661165.db2.gz ABBBXWUZBRSHKO-GFCCVEGCSA-N 0 2 323.377 3.327 10 30 DGEELN CCCCC[C@H]1CC(=O)C(Br)C(O)=C1C(=O)OC 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C=CC[C@H](Cc1ccccc1)Nc1nc([C@@H](C)OC)ns1 ZINC000413582475 527212186 /nfs/dbraw/zinc/21/21/86/527212186.db2.gz RMWRSTOKGVWRRP-TZMCWYRMSA-N 0 2 303.431 3.267 10 30 DGEELN CC(C)c1csc(C(C#N)C(=O)CCOC2CCOCC2)n1 ZINC000084695999 662202810 /nfs/dbraw/zinc/20/28/10/662202810.db2.gz MTBSDRVBTRGTEL-CYBMUJFWSA-N 0 2 322.430 3.028 10 30 DGEELN CC(C)c1csc([C@H](C#N)C(=O)CCOC2CCOCC2)n1 ZINC000084695999 662202812 /nfs/dbraw/zinc/20/28/12/662202812.db2.gz MTBSDRVBTRGTEL-CYBMUJFWSA-N 0 2 322.430 3.028 10 30 DGEELN C=C[C@H]1CCCCN1C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000579434028 400339341 /nfs/dbraw/zinc/33/93/41/400339341.db2.gz DWQHHSIODSRTTH-NSHDSACASA-N 0 2 320.443 3.261 10 30 DGEELN N#CCC[C@@H](NC(=O)c1c(O)cc(F)cc1F)c1ccccc1 ZINC000121003343 400450511 /nfs/dbraw/zinc/45/05/11/400450511.db2.gz NRWVCXKIWKYWAC-CQSZACIVSA-N 0 2 316.307 3.445 10 30 DGEELN CCc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2C)s1 ZINC000049487717 270003257 /nfs/dbraw/zinc/00/32/57/270003257.db2.gz VEFVGXPYJKPBGD-UHFFFAOYSA-N 0 2 306.412 3.291 10 30 DGEELN CCCC[C@@H](C)N(C)C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000359659524 266037678 /nfs/dbraw/zinc/03/76/78/266037678.db2.gz QONRTOTZDLFGRH-SNVBAGLBSA-N 0 2 307.419 3.031 10 30 DGEELN Cc1cc([N+](=O)[O-])ccc1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000102116004 431991831 /nfs/dbraw/zinc/99/18/31/431991831.db2.gz QWEWGZYRAGIPDF-CYBMUJFWSA-N 0 2 320.308 3.270 10 30 DGEELN N#C[C@H](NC(=O)c1cc(F)c(O)c(Cl)c1)C1CCCCC1 ZINC000184477286 534746466 /nfs/dbraw/zinc/74/64/66/534746466.db2.gz CUXMQPZBBHIVTJ-ZDUSSCGKSA-N 0 2 310.756 3.387 10 30 DGEELN C=CCCCS(=O)(=O)Nc1cc(-c2ccccc2F)on1 ZINC000427793599 527246588 /nfs/dbraw/zinc/24/65/88/527246588.db2.gz DTNQGMGZLUPFJF-UHFFFAOYSA-N 0 2 310.350 3.189 10 30 DGEELN CC(C)c1csc(NS(=O)(=O)c2ccc(CC#N)cc2)n1 ZINC000092131637 1070651070 /nfs/dbraw/zinc/65/10/70/1070651070.db2.gz GYSRFPGHXRJNNE-UHFFFAOYSA-N 0 2 321.427 3.133 10 30 DGEELN CN(Cc1cccc(C#N)c1)C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184240686 529992939 /nfs/dbraw/zinc/99/29/39/529992939.db2.gz 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/nfs/dbraw/zinc/57/57/30/432575730.db2.gz MVGOLPPRRBBVRU-UHFFFAOYSA-N 0 2 322.698 3.125 10 30 DGEELN C=C(C)C(C)(C)C(=O)N=c1nc(-c2cccc(OC)c2)[nH]s1 ZINC000425209391 433119326 /nfs/dbraw/zinc/11/93/26/433119326.db2.gz UUWZQGIKUXBULE-UHFFFAOYSA-N 0 2 317.414 3.176 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N[C@@]2(C)CCCC[C@H]2C)cc1C#N ZINC000457274931 434078724 /nfs/dbraw/zinc/07/87/24/434078724.db2.gz WAFGKIAFYZORHC-HWPZZCPQSA-N 0 2 319.430 3.079 10 30 DGEELN C=CCCCN(C)C(=O)C1=NN(c2ccccc2CC)CC1=O ZINC000439106433 434564637 /nfs/dbraw/zinc/56/46/37/434564637.db2.gz IUFQLQPFUSDTMS-UHFFFAOYSA-N 0 2 313.401 3.179 10 30 DGEELN C=C(C)CN(C)C(=O)NCc1cc(F)cc(Br)c1 ZINC000180618331 331574424 /nfs/dbraw/zinc/57/44/24/331574424.db2.gz HULJCXREHXXFID-UHFFFAOYSA-N 0 2 315.186 3.306 10 30 DGEELN O=[N+]([O-])c1ccc(O)c(/C=N/CCOc2ccc(F)cc2F)c1 ZINC000106586327 631343365 /nfs/dbraw/zinc/34/33/65/631343365.db2.gz HMFQEUUJGDZBOX-GIJQJNRQSA-N 0 2 322.267 3.077 10 30 DGEELN CCc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000005470971 181247617 /nfs/dbraw/zinc/24/76/17/181247617.db2.gz CGWQTBFTSLRKTM-JZJYNLBNSA-N 0 2 306.369 3.440 10 30 DGEELN CCC1(NC(=O)c2cc(C#N)c(SC)[nH]c2=O)CCCCC1 ZINC000456219829 242382066 /nfs/dbraw/zinc/38/20/66/242382066.db2.gz PNNDMGQEZGLRBU-UHFFFAOYSA-N 0 2 319.430 3.223 10 30 DGEELN Cc1csc(C(C#N)C(=O)c2oc(CC(C)C)nc2C)n1 ZINC000190773610 432189370 /nfs/dbraw/zinc/18/93/70/432189370.db2.gz MMYKRQNSWIFACA-NSHDSACASA-N 0 2 303.387 3.437 10 30 DGEELN C=CCc1cccc(C(C)C)c1NS(=O)(=O)c1ccnn1C ZINC000276700346 432824635 /nfs/dbraw/zinc/82/46/35/432824635.db2.gz XFHXFIONIXRUDG-UHFFFAOYSA-N 0 2 319.430 3.073 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N(C)[C@H]2CCC(C)(C)C2)cc1C#N ZINC000358069074 434317018 /nfs/dbraw/zinc/31/70/18/434317018.db2.gz DJEDLAXKYJIKLU-NSHDSACASA-N 0 2 319.430 3.031 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N[C@@H](C)C2CCCCC2)cc1C#N ZINC000439798623 434647197 /nfs/dbraw/zinc/64/71/97/434647197.db2.gz DHYSQONVWMZSPK-JTQLQIEISA-N 0 2 319.430 3.079 10 30 DGEELN C=CCC1(C(=O)N=c2nc(-c3ccsc3)[nH]s2)CCC1 ZINC000359582156 527049662 /nfs/dbraw/zinc/04/96/62/527049662.db2.gz CPFIGADYGKWQMS-UHFFFAOYSA-N 0 2 305.428 3.373 10 30 DGEELN C=CCCN(C)C(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000341976242 527309808 /nfs/dbraw/zinc/30/98/08/527309808.db2.gz ZYXGSXIOILFINF-UHFFFAOYSA-N 0 2 308.432 3.037 10 30 DGEELN CCOc1c(F)cccc1C(=O)[C@H](C#N)c1nc(C)cs1 ZINC000173897878 528184662 /nfs/dbraw/zinc/18/46/62/528184662.db2.gz BVHKAGLDPUSSPV-NSHDSACASA-N 0 2 304.346 3.479 10 30 DGEELN CCOc1c(F)cccc1C(=O)C(C#N)c1nc(C)cs1 ZINC000173897878 528184668 /nfs/dbraw/zinc/18/46/68/528184668.db2.gz BVHKAGLDPUSSPV-NSHDSACASA-N 0 2 304.346 3.479 10 30 DGEELN Cc1csc([C@@H](C#N)C(=O)c2coc(Br)c2)n1 ZINC000073974266 545720929 /nfs/dbraw/zinc/72/09/29/545720929.db2.gz HOYSUTJQWLXWDK-QMMMGPOBSA-N 0 2 311.160 3.297 10 30 DGEELN Cc1csc(C(C#N)C(=O)c2coc(Br)c2)n1 ZINC000073974266 545720933 /nfs/dbraw/zinc/72/09/33/545720933.db2.gz HOYSUTJQWLXWDK-QMMMGPOBSA-N 0 2 311.160 3.297 10 30 DGEELN Cc1csc([C@@H](C#N)C(=O)CCCOc2ccccc2)n1 ZINC000073976346 660578716 /nfs/dbraw/zinc/57/87/16/660578716.db2.gz HMCCZRXEZUXVLN-AWEZNQCLSA-N 0 2 300.383 3.487 10 30 DGEELN N#Cc1ccc2ncc(/C=C\C(=O)c3cc(Cl)ccc3O)n2c1 ZINC000254951099 655548090 /nfs/dbraw/zinc/54/80/90/655548090.db2.gz IISGGRMGJRVWOW-HYXAFXHYSA-N 0 2 323.739 3.461 10 30 DGEELN N#CC1(c2ccc(C(=O)Nc3ccc(O)c([N+](=O)[O-])c3)cc2)CC1 ZINC000166102903 655993372 /nfs/dbraw/zinc/99/33/72/655993372.db2.gz RTXCSWWDGSXIGR-UHFFFAOYSA-N 0 2 323.308 3.108 10 30 DGEELN Cc1cc(C#N)ccc1C(O)=C(C#N)c1nc2ccccc2n1C ZINC000129309951 432003441 /nfs/dbraw/zinc/00/34/41/432003441.db2.gz XPVUOPGVYBYVTP-HNNXBMFYSA-N 0 2 314.348 3.243 10 30 DGEELN CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2ccc(OC)c(C#N)c2)C1 ZINC000135056455 432095841 /nfs/dbraw/zinc/09/58/41/432095841.db2.gz XCRQWPONUQHDKQ-KRWDZBQOSA-N 0 2 324.428 3.163 10 30 DGEELN CC(=O)N(C)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000047219338 431906775 /nfs/dbraw/zinc/90/67/75/431906775.db2.gz 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/nfs/dbraw/zinc/39/16/55/228391655.db2.gz DUWGNXOFVDKCGS-UHFFFAOYSA-N 0 2 312.417 3.403 10 30 DGEELN CCCC[C@H](CCC)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000361595906 266039543 /nfs/dbraw/zinc/03/95/43/266039543.db2.gz YSOILWMFXKFBMB-LBPRGKRZSA-N 0 2 321.446 3.469 10 30 DGEELN C=C(C)C[C@H](C)C(=O)Nc1nc(-c2ccc(O)c(Cl)c2)n[nH]1 ZINC000450696294 434349170 /nfs/dbraw/zinc/34/91/70/434349170.db2.gz KWSMUIZGWDYJOD-VIFPVBQESA-N 0 2 320.780 3.372 10 30 DGEELN C=CC[C@@H](CC)NC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000439378441 434598399 /nfs/dbraw/zinc/59/83/99/434598399.db2.gz LHXOEGLGIKGDDK-SNVBAGLBSA-N 0 2 322.459 3.473 10 30 DGEELN C=CCCCCNC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000473828703 534682825 /nfs/dbraw/zinc/68/28/25/534682825.db2.gz LBJBJQGAKDQJAC-UHFFFAOYSA-N 0 2 322.459 3.475 10 30 DGEELN COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])c(O)c2)ccc1F ZINC000122490788 622335381 /nfs/dbraw/zinc/33/53/81/622335381.db2.gz RLAVZCOWGWNGKQ-XVNBXDOJSA-N 0 2 317.272 3.344 10 30 DGEELN COc1ccc(F)cc1C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000189350493 661975306 /nfs/dbraw/zinc/97/53/06/661975306.db2.gz JADYBPFQCSFTNM-CAOOACKPSA-N 0 2 304.277 3.067 10 30 DGEELN Cc1csc([C@H](C#N)C(=O)c2cc(C)n(-c3ccccc3)n2)n1 ZINC000069832450 190825807 /nfs/dbraw/zinc/82/58/07/190825807.db2.gz RRBBQNHJKTUJQH-CQSZACIVSA-N 0 2 322.393 3.436 10 30 DGEELN Cc1csc(C(C#N)C(=O)c2cc(C)n(-c3ccccc3)n2)n1 ZINC000069832450 190825809 /nfs/dbraw/zinc/82/58/09/190825809.db2.gz RRBBQNHJKTUJQH-CQSZACIVSA-N 0 2 322.393 3.436 10 30 DGEELN COc1ccc(CN(C)C(=O)c2ccc(C#N)cc2C)c(OC)c1 ZINC000178550211 198886477 /nfs/dbraw/zinc/88/64/77/198886477.db2.gz TUNGMJKKRIJDIO-UHFFFAOYSA-N 0 2 324.380 3.156 10 30 DGEELN Cc1ccc(C#N)cc1NS(=O)(=O)c1c(F)cccc1Cl ZINC000125812992 284284687 /nfs/dbraw/zinc/28/46/87/284284687.db2.gz JFQNYHMKNJHALK-UHFFFAOYSA-N 0 2 324.764 3.460 10 30 DGEELN C=CCCCN(C)C(=O)C1=NN(c2ccc(Cl)cc2)CC1=O ZINC000194160893 335062832 /nfs/dbraw/zinc/06/28/32/335062832.db2.gz WMOGXQKCJAJHOB-UHFFFAOYSA-N 0 2 319.792 3.270 10 30 DGEELN COC(=O)C(C#N)N=Nc1c(Cl)cc(Cl)cc1Cl ZINC000035575930 400388836 /nfs/dbraw/zinc/38/88/36/400388836.db2.gz FQOIMMYGAWAGGS-NVNXTCNLSA-N 0 2 306.536 3.111 10 30 DGEELN COC(=O)C(C#N)=NNc1c(Cl)cc(Cl)cc1Cl ZINC000035575930 400388841 /nfs/dbraw/zinc/38/88/41/400388841.db2.gz FQOIMMYGAWAGGS-NVNXTCNLSA-N 0 2 306.536 3.111 10 30 DGEELN CCCOc1nc(C)ccc1C(=O)C(C#N)c1nc(C)cs1 ZINC000192187659 432342158 /nfs/dbraw/zinc/34/21/58/432342158.db2.gz QHJSVCRMBKUTGJ-ZDUSSCGKSA-N 0 2 315.398 3.434 10 30 DGEELN CCCOc1nc(C)ccc1C(=O)[C@H](C#N)c1nc(C)cs1 ZINC000192187659 432342160 /nfs/dbraw/zinc/34/21/60/432342160.db2.gz QHJSVCRMBKUTGJ-ZDUSSCGKSA-N 0 2 315.398 3.434 10 30 DGEELN Cn1cc(C#N)cc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000159300112 432677471 /nfs/dbraw/zinc/67/74/71/432677471.db2.gz ZWLDGFKAYOJTDC-UHFFFAOYSA-N 0 2 310.140 3.161 10 30 DGEELN C=CCCCN(C)C(=O)c1cc(Br)c(F)cc1O ZINC000295949449 434449439 /nfs/dbraw/zinc/44/94/39/434449439.db2.gz UHBKNQOZHGRJAR-UHFFFAOYSA-N 0 2 316.170 3.332 10 30 DGEELN CCc1cnccc1C(=O)[C@H](C#N)c1cnc2ccccc2n1 ZINC000190913240 337291259 /nfs/dbraw/zinc/29/12/59/337291259.db2.gz YPGLOZGWTZAAEB-CQSZACIVSA-N 0 2 302.337 3.077 10 30 DGEELN Cc1csc([C@H](C#N)C(=O)CCCOc2ccccc2)n1 ZINC000073976349 660578611 /nfs/dbraw/zinc/57/86/11/660578611.db2.gz HMCCZRXEZUXVLN-CQSZACIVSA-N 0 2 300.383 3.487 10 30 DGEELN COc1cc(C)cc(NS(=O)(=O)c2ccc(C#N)s2)c1C ZINC000435473896 533646539 /nfs/dbraw/zinc/64/65/39/533646539.db2.gz SJYSNCPYFVLTMZ-UHFFFAOYSA-N 0 2 322.411 3.046 10 30 DGEELN N#Cc1cccc(NS(=O)(=O)c2c(F)cccc2Cl)c1 ZINC000125300251 431920130 /nfs/dbraw/zinc/92/01/30/431920130.db2.gz IHCRHHZIHGQSNG-UHFFFAOYSA-N 0 2 310.737 3.152 10 30 DGEELN CC1(C)CCCN(C(=O)c2cc(F)c(O)c(Cl)c2)[C@H]1C#N ZINC000277910406 432878570 /nfs/dbraw/zinc/87/85/70/432878570.db2.gz AVANHYBQFJDWFV-LBPRGKRZSA-N 0 2 310.756 3.339 10 30 DGEELN C=CCC(F)(F)C(=O)N[C@@H](c1nccs1)C(F)(F)F ZINC000293911212 433921314 /nfs/dbraw/zinc/92/13/14/433921314.db2.gz LCGMJVVCOQBYCX-LURJTMIESA-N 0 2 300.252 3.074 10 30 DGEELN CCc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)s1 ZINC000048440976 332303758 /nfs/dbraw/zinc/30/37/58/332303758.db2.gz JAEZUOROZCCJKQ-UHFFFAOYSA-N 0 2 306.412 3.177 10 30 DGEELN C=CC[C@@H](NC(=O)c1c(O)cc(F)cc1F)c1ccncc1 ZINC000734554422 574667177 /nfs/dbraw/zinc/66/71/77/574667177.db2.gz BQNVSUSXNZQRJI-CYBMUJFWSA-N 0 2 304.296 3.113 10 30 DGEELN Cc1cc(C#N)ccc1C(=O)N1CCC(OC2CCCC2)CC1 ZINC000164253501 186153151 /nfs/dbraw/zinc/15/31/51/186153151.db2.gz IJYDEWASSVEVMH-UHFFFAOYSA-N 0 2 312.413 3.431 10 30 DGEELN CCOc1ccc(CN2c3ccc(C)cc3/C(=N/O)C2=O)cc1 ZINC000039853916 183022184 /nfs/dbraw/zinc/02/21/84/183022184.db2.gz DYBVUOHFVXPTJR-ZPHPHTNESA-N 0 2 310.353 3.119 10 30 DGEELN C[C@@H]1CCC[C@](C#N)(NC(=O)c2cc(F)c(O)c(Cl)c2)C1 ZINC000184416241 296492068 /nfs/dbraw/zinc/49/20/68/296492068.db2.gz UUOWORNHJRXWIW-PSLIRLAXSA-N 0 2 310.756 3.387 10 30 DGEELN O=[N+]([O-])c1ccc(O)c(C=Nc2cc([N+](=O)[O-])ccc2F)c1 ZINC000257354466 401110140 /nfs/dbraw/zinc/11/01/40/401110140.db2.gz XWSMXDUBBJODPB-UHFFFAOYSA-N 0 2 305.221 3.098 10 30 DGEELN CCCC[C@@H](CCC)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000361595905 266038234 /nfs/dbraw/zinc/03/82/34/266038234.db2.gz YSOILWMFXKFBMB-GFCCVEGCSA-N 0 2 321.446 3.469 10 30 DGEELN Cc1[nH][nH]c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1 ZINC000012575456 431518181 /nfs/dbraw/zinc/51/81/81/431518181.db2.gz GVTBERFPCCYYDM-VHEBQXMUSA-N 0 2 306.329 3.376 10 30 DGEELN N#CCc1ccc(NS(=O)(=O)c2c(F)cccc2Cl)cc1 ZINC000125446247 431925484 /nfs/dbraw/zinc/92/54/84/431925484.db2.gz YMGJGWDCFXGTQZ-UHFFFAOYSA-N 0 2 324.764 3.346 10 30 DGEELN N#CCCCOc1cccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000188413559 432723877 /nfs/dbraw/zinc/72/38/77/432723877.db2.gz FNZYFLPIVFFOIY-SFHVURJKSA-N 0 2 324.428 3.230 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N[C@H](C)CCC=C(C)C)cc1C#N ZINC000452555252 434644374 /nfs/dbraw/zinc/64/43/74/434644374.db2.gz YNMRHYYHCPYFAM-LLVKDONJSA-N 0 2 319.430 3.245 10 30 DGEELN C=CCCc1ccccc1NS(=O)(=O)c1cnn(C(C)C)c1 ZINC000443421400 527512810 /nfs/dbraw/zinc/51/28/10/527512810.db2.gz XAAOCDOJRXOLHK-UHFFFAOYSA-N 0 2 319.430 3.383 10 30 DGEELN C=CCN(C(=O)c1cc(Br)c(F)cc1O)C1CC1 ZINC000295043181 527547810 /nfs/dbraw/zinc/54/78/10/527547810.db2.gz XFHFXVGIJYASCE-UHFFFAOYSA-N 0 2 314.154 3.084 10 30 DGEELN Cc1csc([C@H](C#N)C(=O)c2coc(Br)c2)n1 ZINC000073974271 545719672 /nfs/dbraw/zinc/71/96/72/545719672.db2.gz HOYSUTJQWLXWDK-MRVPVSSYSA-N 0 2 311.160 3.297 10 30 DGEELN Cc1csc(C(C#N)C(=O)c2coc(Br)c2)n1 ZINC000073974271 545719675 /nfs/dbraw/zinc/71/96/75/545719675.db2.gz HOYSUTJQWLXWDK-MRVPVSSYSA-N 0 2 311.160 3.297 10 30 DGEELN Cc1cc(C#N)ccc1C(O)=C(C#N)c1nc2ccccc2n1C ZINC000129309764 432003883 /nfs/dbraw/zinc/00/38/83/432003883.db2.gz XPVUOPGVYBYVTP-OAHLLOKOSA-N 0 2 314.348 3.243 10 30 DGEELN C=CC[C@H]1CCCN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)C1 ZINC000622144392 401352363 /nfs/dbraw/zinc/35/23/63/401352363.db2.gz CMPGNQQLLPZRIF-ZDUSSCGKSA-N 0 2 311.385 3.072 10 30 DGEELN CC(C)c1csc(C(C#N)C(=O)c2cn3ccnc3s2)n1 ZINC000190822600 432191563 /nfs/dbraw/zinc/19/15/63/432191563.db2.gz IDDYNZQFMPIURM-SECBINFHSA-N 0 2 316.411 3.466 10 30 DGEELN CC(C)c1csc([C@H](C#N)C(=O)c2cn3ccnc3s2)n1 ZINC000190822600 432191569 /nfs/dbraw/zinc/19/15/69/432191569.db2.gz IDDYNZQFMPIURM-SECBINFHSA-N 0 2 316.411 3.466 10 30 DGEELN Fc1cccc(Cl)c1C=NN1C(=S)N=NC1C(F)F ZINC000263630905 432560612 /nfs/dbraw/zinc/56/06/12/432560612.db2.gz ILYYTVUGBNXYSH-UHFFFAOYSA-N 0 2 306.700 3.179 10 30 DGEELN C=CCCCCNC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000448010357 433346930 /nfs/dbraw/zinc/34/69/30/433346930.db2.gz MQYJUIYKBIXGMO-UHFFFAOYSA-N 0 2 308.432 3.166 10 30 DGEELN C=CC1CCN(C(=O)N=c2nc(-c3ccsc3)[nH]s2)CC1 ZINC000363935115 434185991 /nfs/dbraw/zinc/18/59/91/434185991.db2.gz HOGUOARDHWVMSJ-UHFFFAOYSA-N 0 2 320.443 3.118 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)N(C)[C@@H]2CCC(C)(C)C2)cc1C#N ZINC000358069061 434317527 /nfs/dbraw/zinc/31/75/27/434317527.db2.gz DJEDLAXKYJIKLU-LLVKDONJSA-N 0 2 319.430 3.031 10 30 DGEELN CCCSc1nnc(NN=Cc2c[nH]c3ccccc23)[nH]1 ZINC000020595749 520572584 /nfs/dbraw/zinc/57/25/84/520572584.db2.gz NNHQSOGXIHCZKA-CXUHLZMHSA-N 0 2 300.391 3.234 10 30 DGEELN CCCSc1nnc(N[NH+]=Cc2c[nH]c3ccccc23)[n-]1 ZINC000020595749 520572593 /nfs/dbraw/zinc/57/25/93/520572593.db2.gz NNHQSOGXIHCZKA-CXUHLZMHSA-N 0 2 300.391 3.234 10 30 DGEELN C=CCOc1cccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1 ZINC000350091278 526919213 /nfs/dbraw/zinc/91/92/13/526919213.db2.gz YZRDAMSNXKEWJZ-UHFFFAOYSA-N 0 2 314.297 3.118 10 30 DGEELN C=CCCc1ccccc1NS(=O)(=O)c1cnc(C)s1 ZINC000443418675 527512789 /nfs/dbraw/zinc/51/27/89/527512789.db2.gz SPNOAKHLXKLJTI-UHFFFAOYSA-N 0 2 308.428 3.371 10 30 DGEELN N#C[C@H](C(=O)[C@@H]1C[C@@H]1C1CC1)c1nc(-c2ccncc2)cs1 ZINC000176113171 655735510 /nfs/dbraw/zinc/73/55/10/655735510.db2.gz JBOKQAUZDNILJQ-MGPQQGTHSA-N 0 2 309.394 3.427 10 30 DGEELN CCCCCCCS(=O)(=O)Nc1nc(COC)cs1 ZINC000194792989 656204761 /nfs/dbraw/zinc/20/47/61/656204761.db2.gz DLINQCMYXCXNKO-UHFFFAOYSA-N 0 2 306.453 3.002 10 30 DGEELN C=CCOc1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000183902992 660146409 /nfs/dbraw/zinc/14/64/09/660146409.db2.gz RPLSLFVDGRJYJY-UHFFFAOYSA-N 0 2 314.297 3.118 10 30 DGEELN Cc1csc(C(C#N)C(=O)C2(c3ccc(F)cc3)CC2)n1 ZINC000041516171 661835166 /nfs/dbraw/zinc/83/51/66/661835166.db2.gz UKJOBOATMWSBLI-ZDUSSCGKSA-N 0 2 300.358 3.499 10 30 DGEELN N#Cc1cc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)ccn1 ZINC000193723315 165331436 /nfs/dbraw/zinc/33/14/36/165331436.db2.gz BWONGIRGPNLUHH-UHFFFAOYSA-N 0 2 308.124 3.218 10 30 DGEELN COCc1ccsc1C(=O)C(C#N)c1cnc2ccccc2n1 ZINC000190972068 432207078 /nfs/dbraw/zinc/20/70/78/432207078.db2.gz ASLUCMWGALNZAW-GFCCVEGCSA-N 0 2 323.377 3.328 10 30 DGEELN COCc1ccsc1C(=O)[C@H](C#N)c1cnc2ccccc2n1 ZINC000190972068 432207081 /nfs/dbraw/zinc/20/70/81/432207081.db2.gz ASLUCMWGALNZAW-GFCCVEGCSA-N 0 2 323.377 3.328 10 30 DGEELN CC(C)Cc1ccc([C@@H](C)C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000161080797 432758644 /nfs/dbraw/zinc/75/86/44/432758644.db2.gz UBUAYABXMAEXPP-GFCCVEGCSA-N 0 2 321.384 3.094 10 30 DGEELN C=CC[C@@H](C)NC(=O)N=c1nc(-c2sccc2C)[nH]s1 ZINC000352973668 527023632 /nfs/dbraw/zinc/02/36/32/527023632.db2.gz WHENDUFEBJPJJJ-SECBINFHSA-N 0 2 308.432 3.083 10 30 DGEELN COc1cc(C(=O)/C=C\c2ccc([N+](=O)[O-])c(O)c2)ccc1F ZINC000255638953 655885361 /nfs/dbraw/zinc/88/53/61/655885361.db2.gz RLAVZCOWGWNGKQ-CLTKARDFSA-N 0 2 317.272 3.344 10 30 DGEELN N#Cc1cc(F)ccc1NS(=O)(=O)/C=C\c1ccc(F)cc1 ZINC000588454825 1082332076 /nfs/dbraw/zinc/33/20/76/1082332076.db2.gz RNKVWJWYJMWBHX-FPLPWBNLSA-N 0 2 320.320 3.249 10 30 DGEELN C=CCC1(NC(=O)c2cc(F)c(O)c(Cl)c2)CCOCC1 ZINC000618249506 400551611 /nfs/dbraw/zinc/55/16/11/400551611.db2.gz WXDGYMPJNDELBR-UHFFFAOYSA-N 0 2 313.756 3.040 10 30 DGEELN C=CC[C@H]1CCN(C(=O)N=c2nc(-c3ccsc3)[nH]s2)C1 ZINC000626497999 401366969 /nfs/dbraw/zinc/36/69/69/401366969.db2.gz KKFBCARZMASXPJ-JTQLQIEISA-N 0 2 320.443 3.118 10 30 DGEELN CCC(=O)c1ccc(O)c(NC(=O)c2sccc2C#N)c1 ZINC000436660825 434054477 /nfs/dbraw/zinc/05/44/77/434054477.db2.gz WDDKWGNICBFSCG-UHFFFAOYSA-N 0 2 300.339 3.170 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)NCC2CCCCCC2)cc1C#N ZINC000452789887 434715886 /nfs/dbraw/zinc/71/58/86/434715886.db2.gz DOPXUSGBOCJMIR-UHFFFAOYSA-N 0 2 319.430 3.081 10 30 DGEELN COc1cc2c(ccc3c2CCC(C=O)=C3O)c(OC)c1OC ZINC000584612759 337372602 /nfs/dbraw/zinc/37/26/02/337372602.db2.gz GUHDIGDMLQFQPG-KTKRTIGZSA-N 0 2 314.337 3.436 10 30 DGEELN C=C(C)CN(CC)C(=O)c1cc(Br)c(F)cc1O ZINC000294531412 526545071 /nfs/dbraw/zinc/54/50/71/526545071.db2.gz XCJHXAKVEOISOZ-UHFFFAOYSA-N 0 2 316.170 3.332 10 30 DGEELN C=C(C)C[C@@H](C)C(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1 ZINC000345265255 526703275 /nfs/dbraw/zinc/70/32/75/526703275.db2.gz QNKPVUNXHJKCTO-SECBINFHSA-N 0 2 306.316 3.291 10 30 DGEELN N#C[C@H](C(=O)[C@H]1C[C@H]1C1CC1)c1nc(-c2ccncc2)cs1 ZINC000246105117 662247392 /nfs/dbraw/zinc/24/73/92/662247392.db2.gz JBOKQAUZDNILJQ-MELADBBJSA-N 0 2 309.394 3.427 10 30 DGEELN C=CCN(CC(F)(F)F)C(=O)c1cc(F)c(F)c(O)c1F ZINC000272634081 210035041 /nfs/dbraw/zinc/03/50/41/210035041.db2.gz VUEIBPOTNIXXOU-UHFFFAOYSA-N 0 2 313.197 3.000 10 30 DGEELN CCC(C)(C)[NH+]=C(N=C([O-])C(F)(F)F)Nc1cccnc1 ZINC000017121587 182076475 /nfs/dbraw/zinc/07/64/75/182076475.db2.gz FDOOCOKBXHBFCR-UHFFFAOYSA-N 0 2 302.300 3.366 10 30 DGEELN C=CCCC(C)(C)CNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000601747249 400345246 /nfs/dbraw/zinc/34/52/46/400345246.db2.gz KAPUBNUVPYWCFB-UHFFFAOYSA-N 0 2 319.430 3.103 10 30 DGEELN N#CCC[C@H](NC(=O)c1c(O)cc(F)cc1F)c1ccccc1 ZINC000121003511 400450618 /nfs/dbraw/zinc/45/06/18/400450618.db2.gz NRWVCXKIWKYWAC-AWEZNQCLSA-N 0 2 316.307 3.445 10 30 DGEELN C=CC[C@@H]1CCCN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)C1 ZINC000622144391 401352394 /nfs/dbraw/zinc/35/23/94/401352394.db2.gz CMPGNQQLLPZRIF-CYBMUJFWSA-N 0 2 311.385 3.072 10 30 DGEELN CC(C)c1ccc([C@@H]2C[C@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000077612895 431611926 /nfs/dbraw/zinc/61/19/26/431611926.db2.gz UYKUMIFJIQWBRP-UONOGXRCSA-N 0 2 319.368 3.019 10 30 DGEELN CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2ccc(C#N)s2)C1 ZINC000122929070 431849027 /nfs/dbraw/zinc/84/90/27/431849027.db2.gz MPZWGKUFYYTMEH-ZDUSSCGKSA-N 0 2 300.431 3.216 10 30 DGEELN C=CC[C@H](CC)NC(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000439382097 434598194 /nfs/dbraw/zinc/59/81/94/434598194.db2.gz VRCDPYOBMUBHQH-JTQLQIEISA-N 0 2 308.432 3.165 10 30 DGEELN C=CC[C@H](C(=O)N=c1nc(C2(C)CC2)[nH]s1)c1ccccc1 ZINC000529699207 435040160 /nfs/dbraw/zinc/04/01/60/435040160.db2.gz QTALPKZOKSCLOO-ZDUSSCGKSA-N 0 2 313.426 3.310 10 30 DGEELN C=C(C)C[C@H](C)C(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1 ZINC000345265266 526714809 /nfs/dbraw/zinc/71/48/09/526714809.db2.gz QNKPVUNXHJKCTO-VIFPVBQESA-N 0 2 306.316 3.291 10 30 DGEELN C=CCCc1ccccc1NS(=O)(=O)c1c(C)noc1C ZINC000443418567 527511657 /nfs/dbraw/zinc/51/16/57/527511657.db2.gz NRMZWIJCCGYLFH-UHFFFAOYSA-N 0 2 306.387 3.211 10 30 DGEELN CCN(C[C@@H](C)C#N)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000106460351 432020962 /nfs/dbraw/zinc/02/09/62/432020962.db2.gz JACHYNHUZSZBKC-QMMMGPOBSA-N 0 2 301.173 3.321 10 30 DGEELN CCc1ccccc1NN=C1C(=O)N(c2ccccc2)N=C1C ZINC000005471773 181247367 /nfs/dbraw/zinc/24/73/67/181247367.db2.gz ZBOHRSHLRWHPBB-JZJYNLBNSA-N 0 2 306.369 3.440 10 30 DGEELN N#C[C@@H](C(=O)c1scnc1C1CC1)c1cnc2ccccc2n1 ZINC000190885774 432197254 /nfs/dbraw/zinc/19/72/54/432197254.db2.gz XZNWEJZLXXWWLP-LLVKDONJSA-N 0 2 320.377 3.454 10 30 DGEELN N#CC(C(=O)c1scnc1C1CC1)c1cnc2ccccc2n1 ZINC000190885774 432197256 /nfs/dbraw/zinc/19/72/56/432197256.db2.gz XZNWEJZLXXWWLP-LLVKDONJSA-N 0 2 320.377 3.454 10 30 DGEELN CC[C@H](NC(=O)c1cc(C#N)c(SC)[nH]c1=O)C1CCCC1 ZINC000456698491 433778393 /nfs/dbraw/zinc/77/83/93/433778393.db2.gz PDYDMXKQCMZIAH-ZDUSSCGKSA-N 0 2 319.430 3.079 10 30 DGEELN Cc1cc(O)c(C(=O)C=Cc2ccc(C(C)(C)C)s2)c(=O)o1 ZINC000178985452 528095583 /nfs/dbraw/zinc/09/55/83/528095583.db2.gz JKDYNELBFPJWKC-ZKKXHLJNSA-N 0 2 318.394 3.274 10 30 DGEELN CCc1ccccc1NC(O)=NS(=O)(=O)c1ccc(C)cc1 ZINC000005911876 181295598 /nfs/dbraw/zinc/29/55/98/181295598.db2.gz MQODJVXKQBGBNX-UHFFFAOYSA-N 0 2 318.398 3.272 10 30 DGEELN O=C(NOC(=O)OCc1ccccc1)OCc1ccccc1 ZINC000002529288 400081477 /nfs/dbraw/zinc/08/14/77/400081477.db2.gz HTIIORODBIXAJO-UHFFFAOYSA-N 0 2 301.298 3.181 10 30 DGEELN C=CCCCN(C)C(=O)C1=NN(c2ccc(F)cc2C)CC1=O ZINC000081775177 431797651 /nfs/dbraw/zinc/79/76/51/431797651.db2.gz YGPLJPDLGWKBFV-UHFFFAOYSA-N 0 2 317.364 3.064 10 30 DGEELN Cc1[nH][nH]c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1 ZINC000100235306 431980930 /nfs/dbraw/zinc/98/09/30/431980930.db2.gz GVTBERFPCCYYDM-HNENSFHCSA-N 0 2 306.329 3.376 10 30 DGEELN Cc1c(/N=C\c2cc([N+](=O)[O-])ccc2O)cccc1[N+](=O)[O-] ZINC000095938430 431927305 /nfs/dbraw/zinc/92/73/05/431927305.db2.gz XIPYVNWKLXTFRW-NVNXTCNLSA-N 0 2 301.258 3.268 10 30 DGEELN N#Cc1ccc(CNC(=O)c2cc(F)c(O)c(Cl)c2)c(F)c1 ZINC000184455906 432393473 /nfs/dbraw/zinc/39/34/73/432393473.db2.gz IANNHOXOGGUAPW-UHFFFAOYSA-N 0 2 322.698 3.125 10 30 DGEELN Cc1cc(C#N)ccc1C(=O)[C@H](C#N)c1cnc2ccccc2n1 ZINC000190914745 432200418 /nfs/dbraw/zinc/20/04/18/432200418.db2.gz GQMIACLXMZKWNF-OAHLLOKOSA-N 0 2 312.332 3.300 10 30 DGEELN Cc1cc(C#N)ccc1C(O)=C(C#N)c1cnc2ccccc2n1 ZINC000190914745 432200421 /nfs/dbraw/zinc/20/04/21/432200421.db2.gz GQMIACLXMZKWNF-OAHLLOKOSA-N 0 2 312.332 3.300 10 30 DGEELN Cc1cc(C#N)ccc1C(=O)C(C#N)c1cnc2ccccc2n1 ZINC000190914745 432200423 /nfs/dbraw/zinc/20/04/23/432200423.db2.gz GQMIACLXMZKWNF-OAHLLOKOSA-N 0 2 312.332 3.300 10 30 DGEELN CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 ZINC000077612893 431612285 /nfs/dbraw/zinc/61/22/85/431612285.db2.gz UYKUMIFJIQWBRP-KBPBESRZSA-N 0 2 319.368 3.019 10 30 DGEELN Cc1scc(C(=O)[C@@H](C#N)c2nc3c(nccc3C)[nH]2)c1C ZINC000560962608 332397090 /nfs/dbraw/zinc/39/70/90/332397090.db2.gz ZUAZCGQSJXWDRJ-LLVKDONJSA-N 0 2 310.382 3.435 10 30 DGEELN C=CCCOCCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000129616196 340976365 /nfs/dbraw/zinc/97/63/65/340976365.db2.gz RMMSZTVJAZXFBN-UHFFFAOYSA-N 0 2 304.173 3.022 10 30 DGEELN Cc1csc([C@H](C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000255168248 655625852 /nfs/dbraw/zinc/62/58/52/655625852.db2.gz DBWGDWQUVWUZAV-FMFIFOJESA-N 0 2 320.377 3.284 10 30 DGEELN C=CCOc1ccccc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166073103 659014160 /nfs/dbraw/zinc/01/41/60/659014160.db2.gz FKPICMNTNJMMNW-UHFFFAOYSA-N 0 2 314.297 3.118 10 30 DGEELN Cc1csc([C@H](C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000079639013 662116288 /nfs/dbraw/zinc/11/62/88/662116288.db2.gz DBWGDWQUVWUZAV-KTRBRXNASA-N 0 2 320.377 3.284 10 30 DGEELN COc1ccc(-c2[nH]c(=O)c(Br)cc2C#N)cc1 ZINC000616590523 400179196 /nfs/dbraw/zinc/17/91/96/400179196.db2.gz ICFVRFLJTDWBNM-UHFFFAOYSA-N 0 2 305.131 3.097 10 30 DGEELN N#C[C@@H](NC(=O)c1cc(F)c(O)c(Cl)c1)C1CCCCC1 ZINC000184477307 228384177 /nfs/dbraw/zinc/38/41/77/228384177.db2.gz CUXMQPZBBHIVTJ-CYBMUJFWSA-N 0 2 310.756 3.387 10 30 DGEELN C=CCC[C@H](C[N@H+](C)Cc1cnccn1)Oc1cc[nH+]c(C)c1 ZINC000072481132 431336155 /nfs/dbraw/zinc/33/61/55/431336155.db2.gz PLBJBCITRJYZSZ-GOSISDBHSA-N 0 2 312.417 3.026 10 30 DGEELN Cc1cc(O)c(C(=O)/C=C\c2ccc(OC(F)F)cc2)c(=O)o1 ZINC000096854153 431956170 /nfs/dbraw/zinc/95/61/70/431956170.db2.gz OMXVKZQCZWNKOW-DAXSKMNVSA-N 0 2 322.263 3.151 10 30 DGEELN O=c1[nH][nH]c(=O)c2c(N=Cc3ccc4ccccc4c3)cccc12 ZINC000254391116 432401488 /nfs/dbraw/zinc/40/14/88/432401488.db2.gz JDHMJHNKBYQQET-UHFFFAOYSA-N 0 2 315.332 3.120 10 30 DGEELN C=CC[C@@H](C(=O)N=c1nc(C2(C)CC2)[nH]s1)c1ccccc1 ZINC000529699206 340768173 /nfs/dbraw/zinc/76/81/73/340768173.db2.gz QTALPKZOKSCLOO-CYBMUJFWSA-N 0 2 313.426 3.310 10 30 DGEELN C=CCN(Cc1ccccc1)C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000342787738 526356511 /nfs/dbraw/zinc/35/65/11/526356511.db2.gz VOUXYUMKLDBGGJ-UHFFFAOYSA-N 0 2 312.325 3.129 10 30 DGEELN C=CC[C@@H](Cc1ccccc1)Nc1nc([C@H](C)OC)ns1 ZINC000413582472 527103518 /nfs/dbraw/zinc/10/35/18/527103518.db2.gz RMWRSTOKGVWRRP-JSGCOSHPSA-N 0 2 303.431 3.267 10 30 DGEELN COC[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccc1 ZINC000727060933 576099717 /nfs/dbraw/zinc/09/97/17/576099717.db2.gz AHKOLIDNFIOHPV-HAKPAVFJSA-N 0 2 300.314 3.107 10 30 DGEELN C#CCN(Cc1ccc(F)cc1)C(=O)c1c(O)cc(F)cc1F ZINC000127942181 624641898 /nfs/dbraw/zinc/64/18/98/624641898.db2.gz MSAQHWLHJYJPNH-UHFFFAOYSA-N 0 2 319.282 3.085 10 30 DGEELN CSc1[nH]c(=O)c(C(=O)NCC(C(C)C)C(C)C)cc1C#N ZINC000446329492 533077525 /nfs/dbraw/zinc/07/75/25/533077525.db2.gz GWLWKVGWDHJEAJ-UHFFFAOYSA-N 0 2 321.446 3.039 10 30 DGEELN C=CCOc1ccccc1C[NH2+][C@@H](C)c1nc(C(=O)[O-])cs1 ZINC000630465478 401274715 /nfs/dbraw/zinc/27/47/15/401274715.db2.gz VAFNWWJQUSKLHT-NSHDSACASA-N 0 2 318.398 3.257 10 30 DGEELN O=[N+]([O-])c1ccc(O)c(/C=N\c2cc([N+](=O)[O-])ccc2F)c1 ZINC000095938426 431926948 /nfs/dbraw/zinc/92/69/48/431926948.db2.gz XWSMXDUBBJODPB-CHHVJCJISA-N 0 2 305.221 3.098 10 30 DGEELN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC([O-])=[NH+][C@H]1CCn2cc[nH+]c2C1 ZINC000330199410 432897770 /nfs/dbraw/zinc/89/77/70/432897770.db2.gz VJRFKCJWMPZIPR-QKPAOTATSA-N 0 2 318.465 3.162 10 30 DGEELN CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH+]=C([O-])N[C@H]1CCn2cc[nH+]c2C1 ZINC000330199410 432897772 /nfs/dbraw/zinc/89/77/72/432897772.db2.gz VJRFKCJWMPZIPR-QKPAOTATSA-N 0 2 318.465 3.162 10 30 DGEELN C=CCC1(NC(=O)c2cccc(O)c2[N+](=O)[O-])CCCCC1 ZINC000456375754 433626011 /nfs/dbraw/zinc/62/60/11/433626011.db2.gz YRIFIRIFMZDBFW-UHFFFAOYSA-N 0 2 304.346 3.309 10 30 DGEELN CC[C@@H](NC(=O)c1cc(C#N)c(SC)[nH]c1=O)C1CCCC1 ZINC000456698490 433781201 /nfs/dbraw/zinc/78/12/01/433781201.db2.gz PDYDMXKQCMZIAH-CYBMUJFWSA-N 0 2 319.430 3.079 10 30 DGEELN CCC[C@@H](NC(=O)c1cc(C#N)c(SC)[nH]c1=O)C1CCC1 ZINC000458310055 535360247 /nfs/dbraw/zinc/36/02/47/535360247.db2.gz QKMDHKZGQDQJPO-CYBMUJFWSA-N 0 2 319.430 3.079 10 30 DGEELN COC[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccc1 ZINC000727060932 576099592 /nfs/dbraw/zinc/09/95/92/576099592.db2.gz AHKOLIDNFIOHPV-DISPHTKASA-N 0 2 300.314 3.107 10 30 DGEELN Cc1csc([C@@H](C#N)C(=O)C=Cc2cnc3ccccc3n2)n1 ZINC000255168249 655625865 /nfs/dbraw/zinc/62/58/65/655625865.db2.gz DBWGDWQUVWUZAV-FWWRYZNZSA-N 0 2 320.377 3.284 10 30 DGEELN N#Cc1ccc2ncc(/C=C/C(=O)c3cc(Cl)ccc3O)n2c1 ZINC000156677717 658933374 /nfs/dbraw/zinc/93/33/74/658933374.db2.gz IISGGRMGJRVWOW-HWKANZROSA-N 0 2 323.739 3.461 10 30 DGEELN CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2ccc(OC)c(C#N)c2)C1 ZINC000135056436 432096185 /nfs/dbraw/zinc/09/61/85/432096185.db2.gz XCRQWPONUQHDKQ-QGZVFWFLSA-N 0 2 324.428 3.163 10 30 DGEELN Cc1csc([C@@H](C#N)C(=O)c2cc(C)n(-c3ccccc3)n2)n1 ZINC000069832451 431226249 /nfs/dbraw/zinc/22/62/49/431226249.db2.gz RRBBQNHJKTUJQH-AWEZNQCLSA-N 0 2 322.393 3.436 10 30 DGEELN Cc1csc(C(C#N)C(=O)c2cc(C)n(-c3ccccc3)n2)n1 ZINC000069832451 431226260 /nfs/dbraw/zinc/22/62/60/431226260.db2.gz RRBBQNHJKTUJQH-AWEZNQCLSA-N 0 2 322.393 3.436 10 30 DGEELN C=CCCCN(C)C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000363929628 434187201 /nfs/dbraw/zinc/18/72/01/434187201.db2.gz VNOTXDFCNMRMMF-UHFFFAOYSA-N 0 2 308.432 3.118 10 30 DGEELN CCN(C[C@H](C)C#N)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000106460356 337818811 /nfs/dbraw/zinc/81/88/11/337818811.db2.gz JACHYNHUZSZBKC-MRVPVSSYSA-N 0 2 301.173 3.321 10 30 DGEELN Cc1csc(C(C#N)C(=O)C2(c3ccc(F)cc3)CC2)n1 ZINC000041516173 661835159 /nfs/dbraw/zinc/83/51/59/661835159.db2.gz UKJOBOATMWSBLI-CYBMUJFWSA-N 0 2 300.358 3.499 10 30 DGEELN