smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(-n2nc(C(=O)C(C#N)c3nnc4n3CCCCC4)c3c2CCC3)cc1 ZINC000303247613 971578324 /nfs/dbraw/zinc/57/83/24/971578324.db2.gz BAOBJCCUPWLUKT-LJQANCHMSA-N 0 2 414.513 3.731 20 30 HHEDLN Cc1c(C(=O)C(C#N)c2nc3ccccc3[nH]2)nnn1-c1ccc(OC(C)C)cc1 ZINC000303395642 971680699 /nfs/dbraw/zinc/68/06/99/971680699.db2.gz YYVXCHIGPXAIQB-QGZVFWFLSA-N 0 2 400.442 3.729 20 30 HHEDLN CC1CCN(Cc2csc(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)n2)CC1 ZINC000524297390 1013107665 /nfs/dbraw/zinc/10/76/65/1013107665.db2.gz VODAGGWJBXWLND-UHFFFAOYSA-N 0 2 410.952 3.701 20 30 HHEDLN O=C(CC1S/C(=N\CCc2ccccc2)NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000006228305 960870997 /nfs/dbraw/zinc/87/09/97/960870997.db2.gz SQYFGQZSMQWRSS-MRXNPFEDSA-N 0 2 405.882 3.638 20 30 HHEDLN Cc1csc(C(C#N)C(=O)CSc2nnc(NCCc3ccccc3)s2)n1 ZINC000010778430 961910704 /nfs/dbraw/zinc/91/07/04/961910704.db2.gz ZJBWPVQKJNFSTJ-AWEZNQCLSA-N 0 2 415.569 3.926 20 30 HHEDLN C=CCn1c(=O)c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2[nH]c1=S ZINC000017166629 963165047 /nfs/dbraw/zinc/16/50/47/963165047.db2.gz ULMNBUBJVYSXME-UHFFFAOYSA-N 0 2 419.550 3.966 20 30 HHEDLN C=CCn1c(SCc2nc(=O)c3sccc3[nH]2)nc2sc(C)c(C)c2c1=O ZINC000020920200 963404784 /nfs/dbraw/zinc/40/47/84/963404784.db2.gz WRQSNLMTGBQMNE-UHFFFAOYSA-N 0 2 416.553 3.851 20 30 HHEDLN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(C#Cc2cccs2)c1 ZINC000022756424 963709843 /nfs/dbraw/zinc/70/98/43/963709843.db2.gz WJDBIUMITASALN-UHFFFAOYSA-N 0 2 403.506 3.797 20 30 HHEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3cc(-c4cccs4)[nH]n3)cc2[nH]c1=S ZINC000059889213 966039491 /nfs/dbraw/zinc/03/94/91/966039491.db2.gz YMLVDEJBTRVXPN-UHFFFAOYSA-N 0 2 409.496 3.949 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2cnc(-c3ccccc3)nc2)cc1C(F)(F)F ZINC000542755448 1013662564 /nfs/dbraw/zinc/66/25/64/1013662564.db2.gz KGZKDIXIXYTNEG-UHFFFAOYSA-N 0 2 404.373 3.835 20 30 HHEDLN C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C(C)C)c1 ZINC000261411914 970660212 /nfs/dbraw/zinc/66/02/12/970660212.db2.gz KMKPWKBCJAEXLM-UHFFFAOYSA-N 0 2 424.526 3.848 20 30 HHEDLN N#Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Br ZINC000324067799 972718242 /nfs/dbraw/zinc/71/82/42/972718242.db2.gz XKSYPRKWPWXFRU-UHFFFAOYSA-N 0 2 416.640 3.683 20 30 HHEDLN Cc1cnn(Cc2cc(F)ccc2F)c1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000409643646 973093963 /nfs/dbraw/zinc/09/39/63/973093963.db2.gz CUOCOIQPVUHBMC-UHFFFAOYSA-N 0 2 422.844 3.844 20 30 HHEDLN N#Cc1cc(S(=O)(=O)Nc2ccc(Br)cn2)ccc1C(F)(F)F ZINC000410330363 973900551 /nfs/dbraw/zinc/90/05/51/973900551.db2.gz NMXMYONTUXZKBI-UHFFFAOYSA-N 0 2 406.183 3.535 20 30 HHEDLN N#Cc1cc(S(=O)(=O)Nc2nnc(CC3CCCCC3)o2)ccc1C(F)(F)F ZINC000410334907 973912044 /nfs/dbraw/zinc/91/20/44/973912044.db2.gz JAOWMUYDZWNENH-UHFFFAOYSA-N 0 2 414.409 3.884 20 30 HHEDLN N#CC(C(=O)c1cc2c(=O)[nH]cnc2cn1)c1nc(-c2c(F)cccc2F)cs1 ZINC000426571977 974537002 /nfs/dbraw/zinc/53/70/02/974537002.db2.gz XNIXCCPEVPLGPZ-SNVBAGLBSA-N 0 2 409.377 3.622 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc1F ZINC000427749871 975267022 /nfs/dbraw/zinc/26/70/22/975267022.db2.gz RQXTUYNCHKJNCT-UHFFFAOYSA-N 0 2 409.414 3.824 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2nnc([C@@H]3CCCc4ccccc43)s2)cc1F ZINC000427775844 975281968 /nfs/dbraw/zinc/28/19/68/975281968.db2.gz DYDJVOOBOMLOMT-MRXNPFEDSA-N 0 2 414.487 3.818 20 30 HHEDLN CCOC(=O)c1csc(C(C#N)C(=O)c2cnn(CCC#N)c2-c2ccccc2)n1 ZINC000429112323 976394379 /nfs/dbraw/zinc/39/43/79/976394379.db2.gz HHMHJZXGCIRFAZ-HNNXBMFYSA-N 0 2 419.466 3.587 20 30 HHEDLN CCOC(=O)c1csc([C@@H](C#N)C(=O)c2cnn(CCC#N)c2-c2ccccc2)n1 ZINC000429112323 976394387 /nfs/dbraw/zinc/39/43/87/976394387.db2.gz HHMHJZXGCIRFAZ-HNNXBMFYSA-N 0 2 419.466 3.587 20 30 HHEDLN Cc1ccnc2[nH]c([C@H](C#N)C(=O)c3cnc(-c4ccc5c(c4)OCO5)s3)nc21 ZINC000429604072 976886675 /nfs/dbraw/zinc/88/66/75/976886675.db2.gz IPMPUZYXTWNLOB-GFCCVEGCSA-N 0 2 403.423 3.609 20 30 HHEDLN CC(C)(C)c1cnc([C@@H](C#N)C(=O)c2cnn(CC(=O)NC3CCCCC3)c2)s1 ZINC000430648480 977666902 /nfs/dbraw/zinc/66/69/02/977666902.db2.gz ZEXHNHCFNNLUIB-INIZCTEOSA-N 0 2 413.547 3.576 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)n[nH]2)cc1Br ZINC000432769106 978967964 /nfs/dbraw/zinc/96/79/64/978967964.db2.gz NGVNVMPWVCIOJI-UHFFFAOYSA-N 0 2 403.261 3.512 20 30 HHEDLN Cn1nc(-c2ccc(F)cc2F)cc1NS(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000432958131 979024009 /nfs/dbraw/zinc/02/40/09/979024009.db2.gz GEIGPHSLVNRAEF-UHFFFAOYSA-N 0 2 408.817 3.691 20 30 HHEDLN Cc1ccc(-c2n[nH]c(NS(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)c2C)o1 ZINC000433614726 979426621 /nfs/dbraw/zinc/42/66/21/979426621.db2.gz GFYWKWCUGUFAIB-UHFFFAOYSA-N 0 2 410.377 3.978 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1C(F)(F)F ZINC000435175296 980699014 /nfs/dbraw/zinc/69/90/14/980699014.db2.gz COBBIAJWRVLQHF-UHFFFAOYSA-N 0 2 406.183 3.535 20 30 HHEDLN CCc1ccccc1N1CC(=O)C(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)=N1 ZINC000438894984 983140971 /nfs/dbraw/zinc/14/09/71/983140971.db2.gz LZBFDTGZIGIXRH-UHFFFAOYSA-N 0 2 416.481 3.696 20 30 HHEDLN CCCc1c(NC(=O)c2cc(C#N)c(SC)[nH]c2=O)cnn1-c1cccc(C#N)c1 ZINC000440088062 983639362 /nfs/dbraw/zinc/63/93/62/983639362.db2.gz MSSLTPSRGMWTKP-UHFFFAOYSA-N 0 2 418.482 3.643 20 30 HHEDLN C[C@H](C(=O)Nc1nc(-c2ccc(Br)cc2F)n[nH]1)c1cccc(C#N)c1 ZINC000462066438 985038619 /nfs/dbraw/zinc/03/86/19/985038619.db2.gz HHBNNRNGDMMDJZ-JTQLQIEISA-N 0 2 414.238 3.987 20 30 HHEDLN N#CC(C(=O)c1cccc(C(=O)N2CCCC2)n1)c1nc(-c2ccccc2)cs1 ZINC000442671011 985145814 /nfs/dbraw/zinc/14/58/14/985145814.db2.gz KCVFFNZOVFYNQC-MRXNPFEDSA-N 0 2 402.479 3.931 20 30 HHEDLN N#CC(C(=O)c1cccc(C(=O)N2CCCC2)n1)c1nc(-c2ccccc2)cs1 ZINC000442671010 985146045 /nfs/dbraw/zinc/14/60/45/985146045.db2.gz KCVFFNZOVFYNQC-INIZCTEOSA-N 0 2 402.479 3.931 20 30 HHEDLN COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2SC[C@H](C)C#N)c(OC)c1 ZINC000442811450 985223868 /nfs/dbraw/zinc/22/38/68/985223868.db2.gz CIHXESGLBDZWOL-CYBMUJFWSA-N 0 2 420.512 3.534 20 30 HHEDLN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cn(CCCC#N)c2ccccc12 ZINC000443888677 986089410 /nfs/dbraw/zinc/08/94/10/986089410.db2.gz ZIBAUJZNPLPBKC-UHFFFAOYSA-N 0 2 405.483 3.928 20 30 HHEDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)=N1 ZINC000468698818 986411746 /nfs/dbraw/zinc/41/17/46/986411746.db2.gz BYBFEKIQUKRUPI-UHFFFAOYSA-N 0 2 420.444 3.581 20 30 HHEDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)=N1 ZINC000468708704 986423147 /nfs/dbraw/zinc/42/31/47/986423147.db2.gz YIQCUJMVJHUZQR-UHFFFAOYSA-N 0 2 420.444 3.581 20 30 HHEDLN Cc1ccc(-c2csc(C(C#N)C(=O)c3cn(C)nc3-c3cnn(C)c3)n2)cc1 ZINC000444458164 986640723 /nfs/dbraw/zinc/64/07/23/986640723.db2.gz LNPAHMYLAPAKRW-INIZCTEOSA-N 0 2 402.483 3.743 20 30 HHEDLN Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3cn(C)nc3-c3cnn(C)c3)n2)cc1 ZINC000444458164 986640727 /nfs/dbraw/zinc/64/07/27/986640727.db2.gz LNPAHMYLAPAKRW-INIZCTEOSA-N 0 2 402.483 3.743 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2ccccc2O[C@@H]2CCOC2)c(C(F)(F)F)c1 ZINC000470446950 988424926 /nfs/dbraw/zinc/42/49/26/988424926.db2.gz VAUHDMANQQEGOS-CYBMUJFWSA-N 0 2 412.389 3.546 20 30 HHEDLN COc1cc(C#N)ccc1S(=O)(=O)Nc1nnc(C(C)(C)c2ccccc2)s1 ZINC000464415266 988585449 /nfs/dbraw/zinc/58/54/49/988585449.db2.gz UXXQVXPHSYCPFH-UHFFFAOYSA-N 0 2 414.512 3.545 20 30 HHEDLN CCOc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)c(C(F)(F)F)c1 ZINC000471120653 989225506 /nfs/dbraw/zinc/22/55/06/989225506.db2.gz BMLQRWBQHCVUJJ-UHFFFAOYSA-N 0 2 415.349 3.685 20 30 HHEDLN C[C@H](C#N)CSc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000471122962 989228695 /nfs/dbraw/zinc/22/86/95/989228695.db2.gz PNOZKPNRDOLBFE-GFCCVEGCSA-N 0 2 402.457 3.519 20 30 HHEDLN N#Cc1ccc(Oc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)c2)cc1 ZINC000471136073 989246442 /nfs/dbraw/zinc/24/64/42/989246442.db2.gz HSHVAIKMNGJHMN-UHFFFAOYSA-N 0 2 420.406 3.931 20 30 HHEDLN CCCc1cc(C(=O)[C@H](C#N)c2nc(N)nc(Nc3ccccc3)n2)ccc1Cl ZINC000472514340 993507951 /nfs/dbraw/zinc/50/79/51/993507951.db2.gz KPIUQUMWMQJWAA-INIZCTEOSA-N 0 2 406.877 3.715 20 30 HHEDLN N#Cc1ccnc(NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)c1 ZINC000473766764 994684980 /nfs/dbraw/zinc/68/49/80/994684980.db2.gz QDSZWJQKFDWIMN-UHFFFAOYSA-N 0 2 406.183 3.535 20 30 HHEDLN Cc1c(C(=O)[C@H](C#N)c2nc3c(cccc3C)[nH]2)nnn1Cc1ccc(F)cc1F ZINC000483117910 995986053 /nfs/dbraw/zinc/98/60/53/995986053.db2.gz JHNHWYZRDXRRIB-HNNXBMFYSA-N 0 2 406.396 3.588 20 30 HHEDLN Cc1c(C(=O)[C@H](C#N)c2nc3cccc(C)c3[nH]2)nnn1Cc1ccc(F)cc1F ZINC000483117910 995986059 /nfs/dbraw/zinc/98/60/59/995986059.db2.gz JHNHWYZRDXRRIB-HNNXBMFYSA-N 0 2 406.396 3.588 20 30 HHEDLN COCc1nc2sc(C(=O)C(C#N)c3cnc4ccccc4n3)c(C)c2c(OC)n1 ZINC000483209529 996039251 /nfs/dbraw/zinc/03/92/51/996039251.db2.gz BWYRSMJQUJMRDN-LBPRGKRZSA-N 0 2 419.466 3.588 20 30 HHEDLN CSc1[nH]c(=O)c(C(=O)Nc2ccccc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1C#N ZINC000476932164 997546818 /nfs/dbraw/zinc/54/68/18/997546818.db2.gz VRJYZDDVPCJAKF-ZIAGYGMSSA-N 0 2 424.526 3.751 20 30 HHEDLN CSc1[nH]c(=O)c(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1C#N ZINC000477369694 998057376 /nfs/dbraw/zinc/05/73/76/998057376.db2.gz WKMGEJPMFRGIRZ-UHFFFAOYSA-N 0 2 418.478 3.563 20 30 HHEDLN CCc1cc(Br)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000477424283 998114776 /nfs/dbraw/zinc/11/47/76/998114776.db2.gz COHBDZHKXPGFDL-UHFFFAOYSA-N 0 2 410.249 3.592 20 30 HHEDLN N#Cc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC[C@@H]2CCCCO2)c1 ZINC000479507453 999450045 /nfs/dbraw/zinc/45/00/45/999450045.db2.gz XXMHOSGSWZOTHC-HNNXBMFYSA-N 0 2 406.891 3.960 20 30 HHEDLN COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1 ZINC000480181382 999738180 /nfs/dbraw/zinc/73/81/80/999738180.db2.gz RXDVNMLKSXVIRM-UHFFFAOYSA-N 0 2 418.780 3.818 20 30 HHEDLN COCc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SC[C@H](C)C#N)c1 ZINC000506622866 1001474307 /nfs/dbraw/zinc/47/43/07/1001474307.db2.gz GWVKBLFBXNYGQT-CQSZACIVSA-N 0 2 406.529 3.894 20 30 HHEDLN CC1CCN(Cc2csc(NS(=O)(=O)c3cccc(Cl)c3C#N)n2)CC1 ZINC000507269380 1001952934 /nfs/dbraw/zinc/95/29/34/1001952934.db2.gz HXODEUZFQJYEMI-UHFFFAOYSA-N 0 2 410.952 3.701 20 30 HHEDLN N#Cc1cc(NS(=O)(=O)c2ccc(Br)c(F)c2)nc2ccccc12 ZINC000508124741 1002654057 /nfs/dbraw/zinc/65/40/57/1002654057.db2.gz JSRDODAFZVPWJH-UHFFFAOYSA-N 0 2 406.236 3.809 20 30 HHEDLN CSc1[nH]c(=O)c(C(=O)Nc2nc(-c3c[nH]c4ncccc34)c(C)s2)cc1C#N ZINC000508328568 1002831549 /nfs/dbraw/zinc/83/15/49/1002831549.db2.gz VWTIOABXSPNAQW-UHFFFAOYSA-N 0 2 422.495 3.941 20 30 HHEDLN Cc1ccc(-n2nc(C(=O)C(C#N)c3nnc4n3CCCCC4)c3c2CCC3)c(F)c1 ZINC000499583646 1002960102 /nfs/dbraw/zinc/96/01/02/1002960102.db2.gz PECZGXZLARPZNQ-MRXNPFEDSA-N 0 2 418.476 3.617 20 30 HHEDLN COc1ccc(N2CC(=O)C(C(=O)N[C@@H](C#N)c3c(Cl)cccc3Cl)=N2)cc1 ZINC000500012885 1003339215 /nfs/dbraw/zinc/33/92/15/1003339215.db2.gz XPEXGQCNEZTKGT-HNNXBMFYSA-N 0 2 417.252 3.888 20 30 HHEDLN C=CCSCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC ZINC000508927357 1003371393 /nfs/dbraw/zinc/37/13/93/1003371393.db2.gz YGDMXNUUBAEVNC-UHFFFAOYSA-N 0 2 423.516 3.735 20 30 HHEDLN COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc(Br)c2cccnc12 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1011266094 /nfs/dbraw/zinc/26/60/94/1011266094.db2.gz BGAGIOQTGJBXOB-GFCCVEGCSA-N 0 2 410.359 3.961 20 30 HHEDLN Cc1cccc2nc([C@H](C#N)C(=O)c3cn(-c4ccccc4C(F)(F)F)nn3)[nH]c21 ZINC000522830513 1011266099 /nfs/dbraw/zinc/26/60/99/1011266099.db2.gz BGAGIOQTGJBXOB-GFCCVEGCSA-N 0 2 410.359 3.961 20 30 HHEDLN COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cnc4c(cnn4C)c3OC)n2)cc1 ZINC000541357525 1012070415 /nfs/dbraw/zinc/07/04/15/1012070415.db2.gz NPTKRDNSHOAAMM-AWEZNQCLSA-N 0 2 419.466 3.599 20 30 HHEDLN CNC(=O)CC1SC(=Nc2ccccc2Cl)N(CC2(CCOC)CCC2)C1=O ZINC000760302196 1072230441 /nfs/dbraw/zinc/23/04/41/1072230441.db2.gz SCYOHFAVJLLBHC-INIZCTEOSA-N 0 2 423.966 3.614 20 30 HHEDLN CNC(=O)C[C@@H]1SC(=Nc2ccccc2Cl)N(CC2(CCOC)CCC2)C1=O ZINC000760302196 1072230449 /nfs/dbraw/zinc/23/04/49/1072230449.db2.gz SCYOHFAVJLLBHC-INIZCTEOSA-N 0 2 423.966 3.614 20 30 HHEDLN N#CC(C(=O)CSc1nccn1-c1ccc(C(F)(F)F)cc1)c1ccncn1 ZINC000760344395 1072267666 /nfs/dbraw/zinc/26/76/66/1072267666.db2.gz HKPHMBGDSQHSKE-CQSZACIVSA-N 0 2 403.389 3.650 20 30 HHEDLN N#C[C@@H](C(=O)CSc1nccn1-c1ccc(C(F)(F)F)cc1)c1ccncn1 ZINC000760344395 1072267672 /nfs/dbraw/zinc/26/76/72/1072267672.db2.gz HKPHMBGDSQHSKE-CQSZACIVSA-N 0 2 403.389 3.650 20 30 HHEDLN CNC(=O)C[C@@H]1S/C(=N\[C@H](C)c2cccs2)N(CCC[C@H]2CCCCO2)C1=O ZINC000760458462 1072366831 /nfs/dbraw/zinc/36/68/31/1072366831.db2.gz LNAIMXZWRQHBQF-SVDUQUGFSA-N 0 2 423.604 3.595 20 30 HHEDLN CCc1ccccc1N=C1S[C@@H](CC(=O)NC)C(=O)N1CCC[C@H]1CCCCO1 ZINC000760460291 1072368368 /nfs/dbraw/zinc/36/83/68/1072368368.db2.gz XHWGOOVIEPCEJD-MJGOQNOKSA-N 0 2 417.575 3.666 20 30 HHEDLN CCc1ccccc1N=C1S[C@@H](CC(=O)NC)C(=O)N1CCC[C@@H]1CCCCO1 ZINC000760460287 1072368592 /nfs/dbraw/zinc/36/85/92/1072368592.db2.gz XHWGOOVIEPCEJD-HKUYNNGSSA-N 0 2 417.575 3.666 20 30 HHEDLN N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCC(=O)OCc1cnc(Cl)s1 ZINC000760462542 1072377086 /nfs/dbraw/zinc/37/70/86/1072377086.db2.gz AHMDUMYFIDHPME-UHFFFAOYSA-N 0 2 409.798 3.623 20 30 HHEDLN C[C@@H](Sc1ccccc1C(=O)C(C#N)c1nc2ccccc2n1C(F)F)C(N)=O ZINC000555075178 1073138568 /nfs/dbraw/zinc/13/85/68/1073138568.db2.gz PGPZWBFYRPTNGY-YPMHNXCESA-N 0 2 414.437 3.887 20 30 HHEDLN C[C@@H](Sc1ccccc1C(=O)[C@H](C#N)c1nc2ccccc2n1C(F)F)C(N)=O ZINC000555075178 1073138574 /nfs/dbraw/zinc/13/85/74/1073138574.db2.gz PGPZWBFYRPTNGY-YPMHNXCESA-N 0 2 414.437 3.887 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2ncc(Cc3cc(F)cc(F)c3)s2)cc1F ZINC000589974453 1073419284 /nfs/dbraw/zinc/41/92/84/1073419284.db2.gz BAGWEPMLKANZDO-UHFFFAOYSA-N 0 2 409.414 3.824 20 30 HHEDLN C=CCn1c(=O)c2ccc(C(=O)NCC3(CCOCC)CCCC3)cc2[nH]c1=S ZINC000760807447 1074115884 /nfs/dbraw/zinc/11/58/84/1074115884.db2.gz OCLDCLJGEBLQHH-UHFFFAOYSA-N 0 2 415.559 3.588 20 30 HHEDLN COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C#N)C(=O)c1cnc([C@@H]2CCCO2)s1 ZINC000760965237 1074739982 /nfs/dbraw/zinc/73/99/82/1074739982.db2.gz GSCVULAVEOXSHH-FZMZJTMJSA-N 0 2 419.890 3.926 20 30 HHEDLN CN(C(=O)C[N@@H+]1CCC[C@H](c2nnc(C3CCCCC3)[nH]2)C1)C1(C#N)CCCCC1 ZINC000537564252 1013100982 /nfs/dbraw/zinc/10/09/82/1013100982.db2.gz RQRNZOFNLQVOOV-IBGZPJMESA-N 0 2 412.582 3.717 20 30 HHEDLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N\CCc2cccs2)NC1=O ZINC000014423095 962504422 /nfs/dbraw/zinc/50/44/22/962504422.db2.gz MHYMKZODZVYYFE-HNNXBMFYSA-N 0 2 407.948 3.869 20 30 HHEDLN N#C[C@@H](C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)c1nnc2n1CCCCC2 ZINC000051899832 964737940 /nfs/dbraw/zinc/73/79/40/964737940.db2.gz XQCKBUCSMAXKNO-AWEZNQCLSA-N 0 2 408.443 3.526 20 30 HHEDLN Cn1cc(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c(-c2ccccc2)n1 ZINC000538009268 1013582284 /nfs/dbraw/zinc/58/22/84/1013582284.db2.gz FJEZFKUJXBBSKT-UHFFFAOYSA-N 0 2 406.389 3.778 20 30 HHEDLN O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F)c1cccc[n+]1[O-] ZINC000058101728 965624671 /nfs/dbraw/zinc/62/46/71/965624671.db2.gz ONDQXUQHIZOSRT-UHFFFAOYSA-N 0 2 421.837 3.550 20 30 HHEDLN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccccc1Oc1ncccc1C#N ZINC000055591859 965945678 /nfs/dbraw/zinc/94/56/78/965945678.db2.gz HVFXAIIYDATMMO-UHFFFAOYSA-N 0 2 410.411 3.763 20 30 HHEDLN CSc1[nH]c(=O)c(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1C#N ZINC000031906185 966150227 /nfs/dbraw/zinc/15/02/27/966150227.db2.gz IGFPHVJOSDUMEX-UHFFFAOYSA-N 0 2 407.480 3.552 20 30 HHEDLN Cc1cc(NC(=O)c2ccco2)sc1C(=O)[C@@H](C#N)c1nnc2n1CCCCC2 ZINC000041507381 966582472 /nfs/dbraw/zinc/58/24/72/966582472.db2.gz ASNJJGROPNJTIR-CYBMUJFWSA-N 0 2 409.471 3.710 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(F)(F)F)cn1 ZINC000323515771 972712541 /nfs/dbraw/zinc/71/25/41/972712541.db2.gz GUKZOKNNCZVDGK-UHFFFAOYSA-N 0 2 406.183 3.535 20 30 HHEDLN N#Cc1cccc(-n2ccc(C(=O)N=c3nc(-c4ccccc4Cl)[nH]s3)n2)c1 ZINC000409690108 973154648 /nfs/dbraw/zinc/15/46/48/973154648.db2.gz TZEQAGYARVSTTQ-UHFFFAOYSA-N 0 2 406.858 3.590 20 30 HHEDLN Cn1nc(-c2ccsc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000410330672 973903454 /nfs/dbraw/zinc/90/34/54/973903454.db2.gz PNAZSSWHGJZMMT-UHFFFAOYSA-N 0 2 412.418 3.840 20 30 HHEDLN C[C@@H](Oc1cccc(Cl)c1)c1nnc(NS(=O)(=O)c2ccc(C#N)c(F)c2)o1 ZINC000427748875 975266439 /nfs/dbraw/zinc/26/64/39/975266439.db2.gz MUIFPGNAJJIKJA-SNVBAGLBSA-N 0 2 422.825 3.675 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CCC3)cc1F ZINC000427786989 975288151 /nfs/dbraw/zinc/28/81/51/975288151.db2.gz VALWUIOYAUJWRZ-UHFFFAOYSA-N 0 2 416.865 3.826 20 30 HHEDLN Cc1c(C(=O)[C@H](C#N)c2ncc(C(C)(C)C)s2)cnn1CCO[C@H]1CCCCO1 ZINC000430629008 977661029 /nfs/dbraw/zinc/66/10/29/977661029.db2.gz PLZKPAKQKTVWSE-YJBOKZPZSA-N 0 2 416.547 3.979 20 30 HHEDLN N#CCCn1ncc(C(=O)Nc2nc(-c3c(F)cccc3F)n[nH]2)c1-c1ccccc1 ZINC000430660543 977673378 /nfs/dbraw/zinc/67/33/78/977673378.db2.gz OAGGNYIGCTTYCB-UHFFFAOYSA-N 0 2 419.395 3.779 20 30 HHEDLN N#Cc1ccc(CSc2nnc(NS(=O)(=O)c3cccc(F)c3F)s2)cc1 ZINC000431325056 978209986 /nfs/dbraw/zinc/20/99/86/978209986.db2.gz DNGLGUNXNZVQBR-UHFFFAOYSA-N 0 2 424.479 3.781 20 30 HHEDLN N#Cc1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cn1 ZINC000431326880 978212594 /nfs/dbraw/zinc/21/25/94/978212594.db2.gz FIPRESGEQNDWII-UHFFFAOYSA-N 0 2 423.932 3.551 20 30 HHEDLN N#Cc1cccc(S(=O)(=O)Nc2nnc(-c3cccc(Br)c3)s2)c1 ZINC000431330336 978214925 /nfs/dbraw/zinc/21/49/25/978214925.db2.gz VMGGYAMISYSQOP-UHFFFAOYSA-N 0 2 421.301 3.640 20 30 HHEDLN Cc1cc(C#N)ccc1S(=O)(=O)Nc1nnc([C@H]2CCCc3ccccc32)s1 ZINC000432542711 978875740 /nfs/dbraw/zinc/87/57/40/978875740.db2.gz VZXVYXSXQZHMLN-KRWDZBQOSA-N 0 2 410.524 3.987 20 30 HHEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)sc1SCC#N ZINC000435202040 980718333 /nfs/dbraw/zinc/71/83/33/980718333.db2.gz PSOVFABHXXFOOD-UHFFFAOYSA-N 0 2 418.447 3.758 20 30 HHEDLN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)Nc1ccc(CC#N)cc1 ZINC000436492366 981399356 /nfs/dbraw/zinc/39/93/56/981399356.db2.gz CUKXZUHLQSVDQJ-OAQYLSRUSA-N 0 2 417.513 3.997 20 30 HHEDLN N#Cc1cc(S(=O)(=O)Nc2nnc(Cc3cccc(F)c3)s2)ccc1Cl ZINC000437185387 981842212 /nfs/dbraw/zinc/84/22/12/981842212.db2.gz RWKBKJQIGOQWGS-UHFFFAOYSA-N 0 2 408.867 3.594 20 30 HHEDLN Cc1nc(NS(=O)(=O)c2ccc(C)c(Br)c2)sc1SCC#N ZINC000437309812 981962034 /nfs/dbraw/zinc/96/20/34/981962034.db2.gz RJIGIPRZUMFMCW-UHFFFAOYSA-N 0 2 418.363 3.939 20 30 HHEDLN N#Cc1cccc(Oc2ccc(NS(=O)(=O)c3cnn(C4CCOCC4)c3)cc2)c1 ZINC000440827859 983925844 /nfs/dbraw/zinc/92/58/44/983925844.db2.gz RIEGVBJSXKXHGO-UHFFFAOYSA-N 0 2 424.482 3.699 20 30 HHEDLN COC(=O)c1scc(C)c1S(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000442831229 985234584 /nfs/dbraw/zinc/23/45/84/985234584.db2.gz VQPCOHMHGOPPKU-UHFFFAOYSA-N 0 2 404.391 3.534 20 30 HHEDLN CC(C)C[C@@H](C)n1nccc1NS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000443373634 985534146 /nfs/dbraw/zinc/53/41/46/985534146.db2.gz NCTSEKXTQVBNJP-GFCCVEGCSA-N 0 2 411.325 3.925 20 30 HHEDLN Cc1ccc(Oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)cn2)cc1 ZINC000471118060 989222940 /nfs/dbraw/zinc/22/29/40/989222940.db2.gz ZEOQSEYLSPDCLA-UHFFFAOYSA-N 0 2 410.411 3.763 20 30 HHEDLN COC(=O)c1c(F)cccc1S(=O)(=O)Nc1ccccc1SC[C@H](C)C#N ZINC000466284325 991531583 /nfs/dbraw/zinc/53/15/83/991531583.db2.gz AKMAHFXGKDVLSL-GFCCVEGCSA-N 0 2 408.476 3.665 20 30 HHEDLN N#Cc1ccc(OC2CCN(C(=O)C3=NN(c4ccc(Cl)cc4)CC3=O)CC2)cc1 ZINC000473444772 994293224 /nfs/dbraw/zinc/29/32/24/994293224.db2.gz QGXPTHFERXPUQQ-UHFFFAOYSA-N 0 2 422.872 3.787 20 30 HHEDLN CCOC(=O)c1csc([C@H](C#N)C(=O)c2cnn(-c3ccc(OC)cc3)c2CC)n1 ZINC000473522603 994377806 /nfs/dbraw/zinc/37/78/06/994377806.db2.gz LHQPYAMWCFESCW-OAHLLOKOSA-N 0 2 424.482 3.567 20 30 HHEDLN Cc1cc(C#N)ccc1S(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2F)s1 ZINC000481861974 994720937 /nfs/dbraw/zinc/72/09/37/994720937.db2.gz UALGTSMEQYASQX-UHFFFAOYSA-N 0 2 408.867 3.979 20 30 HHEDLN N#Cc1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1 ZINC000482086605 995026878 /nfs/dbraw/zinc/02/68/78/995026878.db2.gz YBDZBOGLQYOURP-UHFFFAOYSA-N 0 2 401.831 3.858 20 30 HHEDLN CC(C)NC(=O)CSc1ccccc1C(O)=C(C#N)c1cnc2ccccc2n1 ZINC000483234721 996052088 /nfs/dbraw/zinc/05/20/88/996052088.db2.gz MQXYRFDOXDQHLT-INIZCTEOSA-N 0 2 404.495 3.737 20 30 HHEDLN 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