smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1 ZINC000031773596 900540306 /nfs/dbraw/zinc/54/03/06/900540306.db2.gz XSVMGHRUEIBGEN-CYBMUJFWSA-N 0 2 398.532 3.613 50 30 GHEALN COc1ccccc1NC(=O)CC1SC(=NN=C(C)c2ccccc2)NC1=O ZINC000004980150 524602376 /nfs/dbraw/zinc/60/23/76/524602376.db2.gz CCPGVHWHTKEMKG-WQGFDPGOSA-N 0 2 396.472 3.876 50 30 GHEALN COc1ccccc1NC(=O)C[C@@H]1SC(=NN=C(C)c2ccccc2)NC1=O ZINC000004980150 524602396 /nfs/dbraw/zinc/60/23/96/524602396.db2.gz CCPGVHWHTKEMKG-WQGFDPGOSA-N 0 2 396.472 3.876 50 30 GHEALN COc1ccccc1NC(=O)CC1SC(=NN=C(C)C(C)(C)C)NC1=O ZINC000004568569 524602795 /nfs/dbraw/zinc/60/27/95/524602795.db2.gz SZLVGGZVHADSFX-VPNURPJOSA-N 0 2 376.482 3.874 50 30 GHEALN COc1ccccc1NC(=O)C[C@H]1SC(=NN=C(C)C(C)(C)C)NC1=O ZINC000004568569 524602811 /nfs/dbraw/zinc/60/28/11/524602811.db2.gz SZLVGGZVHADSFX-VPNURPJOSA-N 0 2 376.482 3.874 50 30 GHEALN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000001163421 570759753 /nfs/dbraw/zinc/75/97/53/570759753.db2.gz HCKAIRNRCQDQQH-XSFVSMFZSA-N 0 2 397.434 3.503 50 30 GHEALN Cc1cc(O)c(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)o1 ZINC000102970758 570872767 /nfs/dbraw/zinc/87/27/67/570872767.db2.gz QFNSZRXIILIRGB-MLUDITRGSA-N 0 2 398.418 3.768 50 30 GHEALN Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 ZINC000007995187 204257773 /nfs/dbraw/zinc/25/77/73/204257773.db2.gz LUFCZMXABMUGLW-UHFFFAOYSA-N 0 2 376.441 3.760 50 30 GHEALN OC1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc21 ZINC000002317084 855195781 /nfs/dbraw/zinc/19/57/81/855195781.db2.gz XWGJIOQTBKLKGX-VIFPVBQESA-N 0 2 382.178 3.809 50 30 GHEALN CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O ZINC000002277722 856360513 /nfs/dbraw/zinc/36/05/13/856360513.db2.gz UXRPLEBPCKOVPS-QGMBQPNBSA-N 0 2 378.406 3.915 50 30 GHEALN COc1ccc(C(=O)CC2SC(=NN=CC=Cc3ccccc3)NC2=O)cc1 ZINC000585658556 904337805 /nfs/dbraw/zinc/33/78/05/904337805.db2.gz WGHQVJLGEANENY-DOWSRNTLSA-N 0 2 393.468 3.555 50 30 GHEALN O=[N+]([O-])c1ccc(O)c(/C=N\CCNc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000105411173 904984626 /nfs/dbraw/zinc/98/46/26/904984626.db2.gz JEDBNGHMUXLPRT-SCDVKCJHSA-N 0 2 388.733 3.899 50 30 GHEALN Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000008844187 204291120 /nfs/dbraw/zinc/29/11/20/204291120.db2.gz UTGBKRMBFSSBFL-UHFFFAOYSA-N 0 2 376.441 3.760 50 30 GHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n1 ZINC000007371502 526400844 /nfs/dbraw/zinc/40/08/44/526400844.db2.gz HYUGEJFEEKCHCY-HNNXBMFYSA-N 0 2 395.513 3.878 50 30 GHEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n1 ZINC000007371502 526400857 /nfs/dbraw/zinc/40/08/57/526400857.db2.gz HYUGEJFEEKCHCY-HNNXBMFYSA-N 0 2 395.513 3.878 50 30 GHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)n1 ZINC000023105090 570343987 /nfs/dbraw/zinc/34/39/87/570343987.db2.gz OGUISJHBJWCCMF-LBPRGKRZSA-N 0 2 395.469 3.951 50 30 GHEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)n1 ZINC000023105090 570343991 /nfs/dbraw/zinc/34/39/91/570343991.db2.gz OGUISJHBJWCCMF-LBPRGKRZSA-N 0 2 395.469 3.951 50 30 GHEALN CCCOc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000006078099 570465911 /nfs/dbraw/zinc/46/59/11/570465911.db2.gz CTRWKXNCGOADFP-KRWDZBQOSA-N 0 2 383.473 3.723 50 30 GHEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000006078099 570465917 /nfs/dbraw/zinc/46/59/17/570465917.db2.gz CTRWKXNCGOADFP-KRWDZBQOSA-N 0 2 383.473 3.723 50 30 GHEALN CCC(=NN=C1NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1)c1ccccc1 ZINC000252620111 571025993 /nfs/dbraw/zinc/02/59/93/571025993.db2.gz LXNYYIAMRCFMPJ-GOSISDBHSA-N 0 2 394.500 3.935 50 30 GHEALN CCC(=NN=C1NC(=O)C(CC(=O)NCc2ccccc2)S1)c1ccccc1 ZINC000252620111 571025996 /nfs/dbraw/zinc/02/59/96/571025996.db2.gz LXNYYIAMRCFMPJ-GOSISDBHSA-N 0 2 394.500 3.935 50 30 GHEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C ZINC000013138373 518460908 /nfs/dbraw/zinc/46/09/08/518460908.db2.gz CMMOEVIGAOHBPR-DACUGSJHSA-N 0 2 394.928 3.987 50 30 GHEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C ZINC000013138373 518460937 /nfs/dbraw/zinc/46/09/37/518460937.db2.gz CMMOEVIGAOHBPR-DACUGSJHSA-N 0 2 394.928 3.987 50 30 GHEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1)C(C)C ZINC000005563166 518461083 /nfs/dbraw/zinc/46/10/83/518461083.db2.gz PEUAZYBDWPZZLR-YXUUZYBBSA-N 0 2 382.489 3.788 50 30 GHEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc32)S1)C(C)C ZINC000005563166 518461094 /nfs/dbraw/zinc/46/10/94/518461094.db2.gz PEUAZYBDWPZZLR-YXUUZYBBSA-N 0 2 382.489 3.788 50 30 GHEALN O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc(Cl)cc1 ZINC000001041740 570237585 /nfs/dbraw/zinc/23/75/85/570237585.db2.gz MHURJZMYFBINGZ-REZTVBANSA-N 0 2 379.652 3.665 50 30 GHEALN CCC(CC)=N/N=C1/NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1 ZINC000005427688 570590819 /nfs/dbraw/zinc/59/08/19/570590819.db2.gz KJACBKCTMAIPIQ-QGZVFWFLSA-N 0 2 382.489 3.932 50 30 GHEALN CCC(CC)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc32)S1 ZINC000005427688 570590822 /nfs/dbraw/zinc/59/08/22/570590822.db2.gz KJACBKCTMAIPIQ-QGZVFWFLSA-N 0 2 382.489 3.932 50 30 GHEALN C=CCn1c(=O)c2ccc(C(=O)NCc3cccc(Cl)c3)cc2[nH]c1=S ZINC000003630110 862528070 /nfs/dbraw/zinc/52/80/70/862528070.db2.gz FCEBRPZWMYUPPM-UHFFFAOYSA-N 0 2 385.876 3.828 50 30 GHEALN N#Cc1cccc(NS(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)c1 ZINC000064920566 205201157 /nfs/dbraw/zinc/20/11/57/205201157.db2.gz BFJRXQARGJAAFN-UHFFFAOYSA-N 0 2 386.458 3.738 50 30 GHEALN Cc1cc(O)c(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)o1 ZINC000102970759 520852778 /nfs/dbraw/zinc/85/27/78/520852778.db2.gz QFNSZRXIILIRGB-GNNUASRNSA-N 0 2 398.418 3.768 50 30 GHEALN Cc1ccccc1NC(=O)CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O ZINC000005101934 525242296 /nfs/dbraw/zinc/24/22/96/525242296.db2.gz STWJYNYXURQLAC-XNKSTAQYSA-N 0 2 392.484 3.610 50 30 GHEALN Cc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O ZINC000005101934 525242311 /nfs/dbraw/zinc/24/23/11/525242311.db2.gz STWJYNYXURQLAC-XNKSTAQYSA-N 0 2 392.484 3.610 50 30 GHEALN COc1cccc(NC(=O)CC2S/C(=N/c3cc(C)cc(C)c3)NC2=O)c1 ZINC000018285757 526182015 /nfs/dbraw/zinc/18/20/15/526182015.db2.gz MRORRVXDFCOMAD-KRWDZBQOSA-N 0 2 383.473 3.560 50 30 GHEALN COc1cccc(NC(=O)C[C@@H]2S/C(=N/c3cc(C)cc(C)c3)NC2=O)c1 ZINC000018285757 526182027 /nfs/dbraw/zinc/18/20/27/526182027.db2.gz MRORRVXDFCOMAD-KRWDZBQOSA-N 0 2 383.473 3.560 50 30 GHEALN COc1ccc(Cl)cc1NC(=O)CC1S/C(=N/C(C)C)N(C(C)C)C1=O ZINC000001001550 570745349 /nfs/dbraw/zinc/74/53/49/570745349.db2.gz WCCMLEBYPQIAFD-UDJKBAMHSA-N 0 2 397.928 3.794 50 30 GHEALN COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N/C(C)C)N(C(C)C)C1=O ZINC000001001550 570745354 /nfs/dbraw/zinc/74/53/54/570745354.db2.gz WCCMLEBYPQIAFD-UDJKBAMHSA-N 0 2 397.928 3.794 50 30 GHEALN N#CC1(C#N)C(=[NH2+])C(C(=O)[O-])=C2CCCC[C@@H]2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000001055159 570747815 /nfs/dbraw/zinc/74/78/15/570747815.db2.gz MEZXQYPDQNNHAC-HOCLYGCPSA-N 0 2 387.361 3.860 50 30 GHEALN O=C(C1CC1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004551599 204052172 /nfs/dbraw/zinc/05/21/72/204052172.db2.gz UOYWXHXNXOBJHQ-CYBMUJFWSA-N 0 2 398.278 3.555 50 30 GHEALN Cc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000005238312 204120357 /nfs/dbraw/zinc/12/03/57/204120357.db2.gz UHIGHIJJTSPAFX-CQSZACIVSA-N 0 2 390.468 3.736 50 30 GHEALN O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000005818994 204153504 /nfs/dbraw/zinc/15/35/04/204153504.db2.gz RLXOITMWCFZYLU-OAHLLOKOSA-N 0 2 399.378 3.599 50 30 GHEALN O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc([N+](=O)[O-])c1O ZINC000005678825 204145622 /nfs/dbraw/zinc/14/56/22/204145622.db2.gz SFNXYZZPMDZJNY-MDWZMJQESA-N 0 2 375.793 3.845 50 30 GHEALN Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 ZINC000008654651 204282456 /nfs/dbraw/zinc/28/24/56/204282456.db2.gz RKPQYDMHHLLSIZ-UHFFFAOYSA-N 0 2 390.468 3.656 50 30 GHEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)n1 ZINC000012569120 526400537 /nfs/dbraw/zinc/40/05/37/526400537.db2.gz GJAYBZPIJAOMSJ-JTQLQIEISA-N 0 2 390.471 3.938 50 30 GHEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)n1 ZINC000012569120 526400543 /nfs/dbraw/zinc/40/05/43/526400543.db2.gz GJAYBZPIJAOMSJ-JTQLQIEISA-N 0 2 390.471 3.938 50 30 GHEALN N#Cc1cccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1 ZINC000085664742 570251600 /nfs/dbraw/zinc/25/16/00/570251600.db2.gz WRCKWASIEBZTCO-UHFFFAOYSA-N 0 2 398.391 3.829 50 30 GHEALN O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000036185351 570563077 /nfs/dbraw/zinc/56/30/77/570563077.db2.gz IDKSSGRHNCZDIO-ZVBGSRNCSA-N 0 2 392.396 3.621 50 30 GHEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3C)N(C)C2=O)cc1 ZINC000103713629 521074420 /nfs/dbraw/zinc/07/44/20/521074420.db2.gz ZDNWJJPQMXZAFR-GLEDVZQVSA-N 0 2 397.500 3.984 50 30 GHEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(C)C2=O)cc1 ZINC000103713629 521074428 /nfs/dbraw/zinc/07/44/28/521074428.db2.gz ZDNWJJPQMXZAFR-GLEDVZQVSA-N 0 2 397.500 3.984 50 30 GHEALN CN1CCN(c2ccc(C(=O)[C@H](C#N)c3nc4ccccc4s3)cc2F)CC1 ZINC000095456249 523926353 /nfs/dbraw/zinc/92/63/53/523926353.db2.gz FRPUUBYGUWDOPJ-HNNXBMFYSA-N 0 2 394.475 3.677 50 30 GHEALN COc1ccc(NC(=O)CC2S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc1 ZINC000018137723 524520596 /nfs/dbraw/zinc/52/05/96/524520596.db2.gz RZMYTWGOWMUCRL-KRWDZBQOSA-N 0 2 383.473 3.560 50 30 GHEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc1 ZINC000018137723 524520609 /nfs/dbraw/zinc/52/06/09/524520609.db2.gz RZMYTWGOWMUCRL-KRWDZBQOSA-N 0 2 383.473 3.560 50 30 GHEALN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N\N=C2CCCCC2)NC1=O ZINC000004679975 524743745 /nfs/dbraw/zinc/74/37/45/524743745.db2.gz ARUZBSFVJNCVPT-OAHLLOKOSA-N 0 2 392.912 3.885 50 30 GHEALN Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O ZINC000004679975 524743759 /nfs/dbraw/zinc/74/37/59/524743759.db2.gz ARUZBSFVJNCVPT-OAHLLOKOSA-N 0 2 392.912 3.885 50 30 GHEALN Cc1ccc(NC(=O)CC2S/C(=N\c3c(F)cccc3F)NC2=O)cc1 ZINC000013468508 525092036 /nfs/dbraw/zinc/09/20/36/525092036.db2.gz PNTCHAAXBWSXRZ-CQSZACIVSA-N 0 2 375.400 3.521 50 30 GHEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3c(F)cccc3F)NC2=O)cc1 ZINC000013468508 525092046 /nfs/dbraw/zinc/09/20/46/525092046.db2.gz PNTCHAAXBWSXRZ-CQSZACIVSA-N 0 2 375.400 3.521 50 30 GHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n1 ZINC000007371504 526427079 /nfs/dbraw/zinc/42/70/79/526427079.db2.gz HYUGEJFEEKCHCY-OAHLLOKOSA-N 0 2 395.513 3.878 50 30 GHEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n1 ZINC000007371504 526427085 /nfs/dbraw/zinc/42/70/85/526427085.db2.gz HYUGEJFEEKCHCY-OAHLLOKOSA-N 0 2 395.513 3.878 50 30 GHEALN CCCCCCCCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001873079 570438428 /nfs/dbraw/zinc/43/84/28/570438428.db2.gz DBXXIMZHBOUMSC-SSZFMOIBSA-N 0 2 377.872 3.757 50 30 GHEALN C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000004703216 571042432 /nfs/dbraw/zinc/04/24/32/571042432.db2.gz ZJDFKXBXDDTQPK-WOJGMQOQSA-N 0 2 389.386 3.633 50 30 GHEALN CCCCc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004738550 204071311 /nfs/dbraw/zinc/07/13/11/204071311.db2.gz GPYXHILDMUQCRY-XNQWGTPPSA-N 0 2 381.407 3.770 50 30 GHEALN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Br)o3)S2)cc1 ZINC000004544555 204051964 /nfs/dbraw/zinc/05/19/64/204051964.db2.gz VLTPJNKZNYIOKY-XYOKQWHBSA-N 0 2 379.235 3.942 50 30 GHEALN CCc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1 ZINC000006908051 204222659 /nfs/dbraw/zinc/22/26/59/204222659.db2.gz QPWDUSNWISFMRN-GFCCVEGCSA-N 0 2 394.456 3.583 50 30 GHEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1 ZINC000005101277 518461986 /nfs/dbraw/zinc/46/19/86/518461986.db2.gz ZSIPSJISGKZMDL-WORIPGKHSA-N 0 2 394.500 3.644 50 30 GHEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1 ZINC000005101277 518461991 /nfs/dbraw/zinc/46/19/91/518461991.db2.gz ZSIPSJISGKZMDL-WORIPGKHSA-N 0 2 394.500 3.644 50 30 GHEALN COc1ccc(OC)c(C(=O)C=C(O)C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000101355627 524802823 /nfs/dbraw/zinc/80/28/23/524802823.db2.gz FZPQNPCTBOXSGR-SXGWCWSVSA-N 0 2 379.771 3.760 50 30 GHEALN Cc1ccccc1NC(=O)CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O ZINC000006973911 525242780 /nfs/dbraw/zinc/24/27/80/525242780.db2.gz STWJYNYXURQLAC-GFGFRRNGSA-N 0 2 392.484 3.610 50 30 GHEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O ZINC000006973911 525242786 /nfs/dbraw/zinc/24/27/86/525242786.db2.gz STWJYNYXURQLAC-GFGFRRNGSA-N 0 2 392.484 3.610 50 30 GHEALN O=C(CC1S/C(=N/C2CCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000021132984 570292314 /nfs/dbraw/zinc/29/23/14/570292314.db2.gz PRSHIXLGSALIIA-AWEZNQCLSA-N 0 2 399.438 3.954 50 30 GHEALN O=C(C[C@@H]1S/C(=N/C2CCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000021132984 570292317 /nfs/dbraw/zinc/29/23/17/570292317.db2.gz PRSHIXLGSALIIA-AWEZNQCLSA-N 0 2 399.438 3.954 50 30 GHEALN CCc1ccc(C(=O)C[C@@H]2SC(=Nc3ccc(C(C)=O)cc3)NC2=O)cc1 ZINC000238899340 570811954 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GHEALN Cc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000005238311 570524368 /nfs/dbraw/zinc/52/43/68/570524368.db2.gz UHIGHIJJTSPAFX-AWEZNQCLSA-N 0 2 390.468 3.736 50 30 GHEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1 ZINC000008996343 570545950 /nfs/dbraw/zinc/54/59/50/570545950.db2.gz XPGBXCWJQPANRD-CYBMUJFWSA-N 0 2 387.417 3.522 50 30 GHEALN O=C1Nc2ccccc2C1=NNc1nc(-c2ccc(Br)cc2)cs1 ZINC000013465520 570755051 /nfs/dbraw/zinc/75/50/51/570755051.db2.gz VKHFATHQACURET-UHFFFAOYSA-N 0 2 399.273 3.763 50 30 GHEALN N#Cc1ccc(OC(=O)C[C@H](NC(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1 ZINC000005894019 570801733 /nfs/dbraw/zinc/80/17/33/570801733.db2.gz QBGUAENJBIHKNN-HNNXBMFYSA-N 0 2 396.752 3.927 50 30 GHEALN CCOc1ccc(C(=O)C[C@@H]2SC(=Nc3ccc(C(C)=O)cc3)NC2=O)cc1 ZINC000238937250 570814621 /nfs/dbraw/zinc/81/46/21/570814621.db2.gz URUUFZLQMASNJQ-IBGZPJMESA-N 0 2 396.468 3.780 50 30 GHEALN CCOc1ccc(C(=O)CC2SC(=Nc3ccc(C(C)=O)cc3)NC2=O)cc1 ZINC000238937250 570814622 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380.901 3.597 50 30 GHEALN COCCN1C(=O)C(=O)C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102874782 523790508 /nfs/dbraw/zinc/79/05/08/523790508.db2.gz FFCPCFKPSRLYRE-DPEHCCBOSA-N 0 2 396.226 3.655 50 30 GHEALN COc1ccc2[nH]cc(CC/[NH+]=C/c3ccc(OC)c(OC)c3C(=O)[O-])c2c1 ZINC000019833637 525490600 /nfs/dbraw/zinc/49/06/00/525490600.db2.gz YMEDETLGYBJNIB-SSDVNMTOSA-N 0 2 382.416 3.554 50 30 GHEALN COc1cccc(NC(=O)CC2S/C(=N/c3cc(C)cc(C)c3)NC2=O)c1 ZINC000018285761 526181932 /nfs/dbraw/zinc/18/19/32/526181932.db2.gz MRORRVXDFCOMAD-QGZVFWFLSA-N 0 2 383.473 3.560 50 30 GHEALN COc1cccc(NC(=O)C[C@H]2S/C(=N/c3cc(C)cc(C)c3)NC2=O)c1 ZINC000018285761 526181962 /nfs/dbraw/zinc/18/19/62/526181962.db2.gz MRORRVXDFCOMAD-QGZVFWFLSA-N 0 2 383.473 3.560 50 30 GHEALN CCOc1ccccc1NC(=S)NNS(=O)(=O)c1c(C)cc(C)cc1C ZINC000008683734 570537053 /nfs/dbraw/zinc/53/70/53/570537053.db2.gz WZIRFPCCPBFSFH-UHFFFAOYSA-N 0 2 393.534 3.602 50 30 GHEALN N#Cc1c(=O)[nH]c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc1-c1cccs1 ZINC000003120572 898151562 /nfs/dbraw/zinc/15/15/62/898151562.db2.gz LNGMSGYVLNGIOV-UHFFFAOYSA-N 0 2 398.425 3.666 50 30 GHEALN O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000001508043 209330296 /nfs/dbraw/zinc/33/02/96/209330296.db2.gz PKPPLYJNHZTNAX-ZVBGSRNCSA-N 0 2 392.396 3.621 50 30 GHEALN COCCN1C(=O)C(=O)C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102874784 523791803 /nfs/dbraw/zinc/79/18/03/523791803.db2.gz FFCPCFKPSRLYRE-IDTYTIONSA-N 0 2 396.226 3.655 50 30 GHEALN COc1ccc(Cl)cc1NC(=O)CC1S/C(=N\C(C)C)N(C(C)C)C1=O ZINC000103877181 524229653 /nfs/dbraw/zinc/22/96/53/524229653.db2.gz WCCMLEBYPQIAFD-ZJYNUGOYSA-N 0 2 397.928 3.794 50 30 GHEALN COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\C(C)C)N(C(C)C)C1=O ZINC000103877181 524229660 /nfs/dbraw/zinc/22/96/60/524229660.db2.gz WCCMLEBYPQIAFD-ZJYNUGOYSA-N 0 2 397.928 3.794 50 30 GHEALN Cc1csc(C(C#N)C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)n1 ZINC000006606686 526428074 /nfs/dbraw/zinc/42/80/74/526428074.db2.gz KTUCQRNQSIINTD-SECBINFHSA-N 0 2 398.300 3.770 50 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GHEALN N#Cc1cc(NN=Cc2cc(Cl)cc(Cl)c2O)c([N+](=O)[O-])cc1C#N ZINC000005756605 570250477 /nfs/dbraw/zinc/25/04/77/570250477.db2.gz ZCJNUWWONCJDCL-IFRROFPPSA-N 0 2 376.159 3.797 50 30 GHEALN O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000005819014 570458320 /nfs/dbraw/zinc/45/83/20/570458320.db2.gz RLXOITMWCFZYLU-HNNXBMFYSA-N 0 2 399.378 3.599 50 30 GHEALN COc1cc(/C=C2\Oc3c(cccc3Br)C2=O)cc([N+](=O)[O-])c1O ZINC000299738283 861280091 /nfs/dbraw/zinc/28/00/91/861280091.db2.gz QPUDYRDLYRACBW-QPEQYQDCSA-N 0 2 392.161 3.688 50 30 GHEALN O=C(CC1S/C(=N/C2CCCC2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000021862982 210396611 /nfs/dbraw/zinc/39/66/11/210396611.db2.gz USKBHCRQXWBIGJ-ZDUSSCGKSA-N 0 2 385.411 3.564 50 30 GHEALN O=C(C[C@@H]1S/C(=N/C2CCCC2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000021862982 210396620 /nfs/dbraw/zinc/39/66/20/210396620.db2.gz USKBHCRQXWBIGJ-ZDUSSCGKSA-N 0 2 385.411 3.564 50 30 GHEALN C/C(CC(C)C)=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 ZINC000005461180 518473464 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CCCCN(CCCC)C(=S)NN=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000008682419 570575668 /nfs/dbraw/zinc/57/56/68/570575668.db2.gz PMLKHHBTXYOILZ-RCCKNPSSSA-N 0 2 387.553 3.997 50 30 GHEALN CCc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1 ZINC000005431942 523976803 /nfs/dbraw/zinc/97/68/03/523976803.db2.gz STBSYYFRWCXJGE-QGZVFWFLSA-N 0 2 386.521 3.875 50 30 GHEALN CCc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3CCCCCC3)NC2=O)cc1 ZINC000005431942 523976808 /nfs/dbraw/zinc/97/68/08/523976808.db2.gz STBSYYFRWCXJGE-QGZVFWFLSA-N 0 2 386.521 3.875 50 30 GHEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Br)c3c(c2)OCCO3)c1 ZINC000004863202 570350516 /nfs/dbraw/zinc/35/05/16/570350516.db2.gz KPDGPMBRPOWQLO-CAOOACKPSA-N 0 2 379.166 3.585 50 30 GHEALN CC[C@H](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738596 570399768 /nfs/dbraw/zinc/39/97/68/570399768.db2.gz DBOKWBDQKRVFRX-IDDYBALXSA-N 0 2 393.443 3.810 50 30 GHEALN O=C(CC1S/C(=N\N=C2CCCC2)NC1=O)Nc1cc(Cl)ccc1Cl ZINC000005447811 570440491 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O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000018115192 527143780 /nfs/dbraw/zinc/14/37/80/527143780.db2.gz OXDYMAMTDLXYLF-AWEZNQCLSA-N 0 2 393.390 3.953 50 30 GHEALN O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000018115192 527143788 /nfs/dbraw/zinc/14/37/88/527143788.db2.gz OXDYMAMTDLXYLF-AWEZNQCLSA-N 0 2 393.390 3.953 50 30 GHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)n1 ZINC000023105092 570343971 /nfs/dbraw/zinc/34/39/71/570343971.db2.gz OGUISJHBJWCCMF-GFCCVEGCSA-N 0 2 395.469 3.951 50 30 GHEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)n1 ZINC000023105092 570343977 /nfs/dbraw/zinc/34/39/77/570343977.db2.gz OGUISJHBJWCCMF-GFCCVEGCSA-N 0 2 395.469 3.951 50 30 GHEALN CCOc1ccc(C(=O)C[C@H]2SC(=Nc3ccc(C(C)=O)cc3)NC2=O)cc1 ZINC000238937251 570814672 /nfs/dbraw/zinc/81/46/72/570814672.db2.gz URUUFZLQMASNJQ-LJQANCHMSA-N 0 2 396.468 3.780 50 30 GHEALN CCOc1ccc(C(=O)CC2SC(=Nc3ccc(C(C)=O)cc3)NC2=O)cc1 ZINC000238937251 570814674 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CCc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1 ZINC000017242233 523975395 /nfs/dbraw/zinc/97/53/95/523975395.db2.gz STBSYYFRWCXJGE-KRWDZBQOSA-N 0 2 386.521 3.875 50 30 GHEALN CCc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3CCCCCC3)NC2=O)cc1 ZINC000017242233 523975411 /nfs/dbraw/zinc/97/54/11/523975411.db2.gz STBSYYFRWCXJGE-KRWDZBQOSA-N 0 2 386.521 3.875 50 30 GHEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)cc1 ZINC000012566806 525087421 /nfs/dbraw/zinc/08/74/21/525087421.db2.gz GUNAINMKOZOFCH-IVLIMRQRSA-N 0 2 392.484 3.610 50 30 GHEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)cc1 ZINC000012566806 525087430 /nfs/dbraw/zinc/08/74/30/525087430.db2.gz GUNAINMKOZOFCH-IVLIMRQRSA-N 0 2 392.484 3.610 50 30 GHEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc(Cl)cc1 ZINC000001153123 570249130 /nfs/dbraw/zinc/24/91/30/570249130.db2.gz RXGYWEVZFMGQIN-HNNXBMFYSA-N 0 2 381.775 3.506 50 30 GHEALN CCOC(=O)c1cccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 ZINC000005238201 570524553 /nfs/dbraw/zinc/52/45/53/570524553.db2.gz CYSADLVZXBOFKS-UHFFFAOYSA-N 0 2 391.452 3.778 50 30 GHEALN Cc1c(NS(=O)(=O)c2ccc(C#N)cc2F)cnn1-c1cc(C)ccc1C ZINC000161792304 834738394 /nfs/dbraw/zinc/73/83/94/834738394.db2.gz YQVDRYTZHIULLP-UHFFFAOYSA-N 0 2 384.436 3.609 50 30 GHEALN CC[C@H](C)NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1 ZINC000031773598 900540279 /nfs/dbraw/zinc/54/02/79/900540279.db2.gz XSVMGHRUEIBGEN-ZDUSSCGKSA-N 0 2 398.532 3.613 50 30 GHEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)cc1 ZINC000034764189 518708901 /nfs/dbraw/zinc/70/89/01/518708901.db2.gz QEUTZRAHIRKSLK-UHFFFAOYSA-N 0 2 396.491 3.581 50 30 GHEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc(Cl)cc1 ZINC000001153124 570249505 /nfs/dbraw/zinc/24/95/05/570249505.db2.gz RXGYWEVZFMGQIN-OAHLLOKOSA-N 0 2 381.775 3.506 50 30 GHEALN C=CCn1c(SCc2nc(=O)c3sccc3[nH]2)nnc1-c1ccoc1C ZINC000009874614 857362180 /nfs/dbraw/zinc/36/21/80/857362180.db2.gz MHDSGJVVPJEPMD-UHFFFAOYSA-N 0 2 385.474 3.623 50 30 GHEALN CC1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccc(Cl)s2)C1=O ZINC000254290956 916455613 /nfs/dbraw/zinc/45/56/13/916455613.db2.gz FYOLOQOBQBHWIQ-SECBINFHSA-N 0 2 386.907 3.742 50 30 GHEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000102803959 525047449 /nfs/dbraw/zinc/04/74/49/525047449.db2.gz RRIWIRZHFVYHKC-UYTDBDHRSA-N 0 2 384.775 3.856 50 30 GHEALN Cc1noc(C)c1S(=O)(=O)NC(=O)C=CC1=Cc2cc(Cl)ccc2OC1 ZINC000048491054 570252576 /nfs/dbraw/zinc/25/25/76/570252576.db2.gz PSQQVPREGZBONN-ZZXKWVIFSA-N 0 2 394.836 3.622 50 30 GHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1 ZINC000004888934 570356656 /nfs/dbraw/zinc/35/66/56/570356656.db2.gz KSSQZLFHMANOEU-INIZCTEOSA-N 0 2 388.217 3.644 50 30 GHEALN CCCCNC(O)=NS(=O)(=O)c1ccc(N=Cc2ccc(C)s2)cc1 ZINC000004502110 570379647 /nfs/dbraw/zinc/37/96/47/570379647.db2.gz USBCGMLVVCHKQL-XDHOZWIPSA-N 0 2 379.507 3.800 50 30 GHEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc3c(cc2Br)OCCO3)c1 ZINC000004754271 570965727 /nfs/dbraw/zinc/96/57/27/570965727.db2.gz AVSZWDAKLURFJJ-CAOOACKPSA-N 0 2 379.166 3.585 50 30 GHEALN