smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(C(=O)N[C@@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 ZINC000746363131 939060196 /nfs/dbraw/zinc/06/01/96/939060196.db2.gz AUGAZOPPXTYLDL-OAQYLSRUSA-N -1 0 423.444 3.749 20 30 HHEDRM C=CCc1cc(C(=O)N[C@H](C(=O)[O-])c2ccc(Cl)c(F)c2)cc(OC)c1OC ZINC000776688116 939104824 /nfs/dbraw/zinc/10/48/24/939104824.db2.gz KQNAAQHSQOTRQP-KRWDZBQOSA-N -1 0 407.825 3.781 20 30 HHEDRM C=CCc1ccc(OCC(=O)N[C@H](C(=O)[O-])c2ccc3ccccc3c2)c(OC)c1 ZINC000431885557 939169090 /nfs/dbraw/zinc/16/90/90/939169090.db2.gz UHGKRNQSPJTPBV-QHCPKHFHSA-N -1 0 405.450 3.898 20 30 HHEDRM CCc1ccc(-n2nc(C([O-])=C(C#N)c3nnc4n3CCCCC4)c3c2CCC3)cc1 ZINC000303247613 971578321 /nfs/dbraw/zinc/57/83/21/971578321.db2.gz BAOBJCCUPWLUKT-LJQANCHMSA-N -1 0 414.513 3.731 20 30 HHEDRM Cc1c(C([O-])=C(C#N)c2nc3ccccc3[nH]2)nnn1-c1ccc(OC(C)C)cc1 ZINC000303395642 971680691 /nfs/dbraw/zinc/68/06/91/971680691.db2.gz YYVXCHIGPXAIQB-QGZVFWFLSA-N -1 0 400.442 3.729 20 30 HHEDRM CC1CCN(Cc2csc([N-]S(=O)(=O)c3ccc(C#N)c(Cl)c3)n2)CC1 ZINC000524297390 1013107656 /nfs/dbraw/zinc/10/76/56/1013107656.db2.gz VODAGGWJBXWLND-UHFFFAOYSA-N -1 0 410.952 3.701 20 30 HHEDRM Cc1nc(-c2ccccc2)sc1[N-]S(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000542235887 1013192956 /nfs/dbraw/zinc/19/29/56/1013192956.db2.gz UGUKPIIBIKDLMQ-UHFFFAOYSA-N -1 0 400.441 3.699 20 30 HHEDRM C=CCOc1ccc(C=C(Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)cc1OC ZINC000007502954 961218982 /nfs/dbraw/zinc/21/89/82/961218982.db2.gz ZHJGIESMKKHRMM-DHDCSXOGSA-N -1 0 412.829 3.932 20 30 HHEDRM C=CCn1c(=O)c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2[n-]c1=S ZINC000017166629 963165044 /nfs/dbraw/zinc/16/50/44/963165044.db2.gz ULMNBUBJVYSXME-UHFFFAOYSA-N -1 0 419.550 3.966 20 30 HHEDRM Cc1csc(C(C#N)=C([O-])COC(=O)Cc2csc(-c3cccs3)n2)n1 ZINC000017934999 963243062 /nfs/dbraw/zinc/24/30/62/963243062.db2.gz SDVLZBODMHOEIN-LBPRGKRZSA-N -1 0 403.510 3.599 20 30 HHEDRM Cc1csc(C(C#N)=C([O-])COC(=O)Cc2csc(-c3cccs3)n2)n1 ZINC000017935001 963243138 /nfs/dbraw/zinc/24/31/38/963243138.db2.gz SDVLZBODMHOEIN-GFCCVEGCSA-N -1 0 403.510 3.599 20 30 HHEDRM C=CCn1c(SCc2nc(=O)c3sccc3[n-]2)nc2sc(C)c(C)c2c1=O ZINC000020920200 963404773 /nfs/dbraw/zinc/40/47/73/963404773.db2.gz WRQSNLMTGBQMNE-UHFFFAOYSA-N -1 0 416.553 3.851 20 30 HHEDRM Cc1csc(C(C#N)=C([O-])COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)n1 ZINC000021585288 963497611 /nfs/dbraw/zinc/49/76/11/963497611.db2.gz UZDFRACNIOHOTE-INIZCTEOSA-N -1 0 409.467 3.767 20 30 HHEDRM Cc1csc(C(C#N)=C([O-])COC(=O)CCc2ncc(-c3ccccc3F)o2)n1 ZINC000021804311 963539102 /nfs/dbraw/zinc/53/91/02/963539102.db2.gz QCMPPNXYLRILFO-AWEZNQCLSA-N -1 0 413.430 3.598 20 30 HHEDRM COC(=O)c1sccc1S(=O)(=O)[N-]c1cccc(C#Cc2cccs2)c1 ZINC000022756424 963709839 /nfs/dbraw/zinc/70/98/39/963709839.db2.gz WJDBIUMITASALN-UHFFFAOYSA-N -1 0 403.506 3.797 20 30 HHEDRM COc1c(Br)cc(Cl)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000024103115 963942726 /nfs/dbraw/zinc/94/27/26/963942726.db2.gz KTIJUOFODLAYDN-UHFFFAOYSA-N -1 0 401.669 3.784 20 30 HHEDRM N#CC(=C([O-])c1cnc(-c2ccccc2)s1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000049395604 964167272 /nfs/dbraw/zinc/16/72/72/964167272.db2.gz SMDKLYJEEJHBES-OAHLLOKOSA-N -1 0 413.466 3.811 20 30 HHEDRM N#Cc1nc(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)[n-]c1C#N ZINC000026267464 964510429 /nfs/dbraw/zinc/51/04/29/964510429.db2.gz KMROGYRFJPHDKW-UHFFFAOYSA-N -1 0 403.789 3.504 20 30 HHEDRM O=C([N-]S(=O)(=O)c1ccc(F)cc1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000051896630 964734980 /nfs/dbraw/zinc/73/49/80/964734980.db2.gz YSRTZOQNYCARQL-UHFFFAOYSA-N -1 0 407.404 3.551 20 30 HHEDRM O=C(Cc1ccc2ccccc2c1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000052368297 964887595 /nfs/dbraw/zinc/88/75/95/964887595.db2.gz FGTWYWFECUIGAE-UHFFFAOYSA-N -1 0 415.383 3.544 20 30 HHEDRM CSc1[n-]c(=O)c(C(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1C#N ZINC000027608631 964932893 /nfs/dbraw/zinc/93/28/93/964932893.db2.gz ZVBZGHAYLGSZNT-UHFFFAOYSA-N -1 0 416.553 3.847 20 30 HHEDRM CC(C)(C#N)c1ccc(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccncc3)cc2)cc1 ZINC000029665875 965453580 /nfs/dbraw/zinc/45/35/80/965453580.db2.gz DEOAVXLQAZXEBZ-UHFFFAOYSA-N -1 0 420.494 3.936 20 30 HHEDRM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(-c4cccs4)[nH]n3)cc2[n-]c1=S ZINC000059889213 966039475 /nfs/dbraw/zinc/03/94/75/966039475.db2.gz YMLVDEJBTRVXPN-UHFFFAOYSA-N -1 0 409.496 3.949 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2NC(=O)c2ccco2)cc1 ZINC000032098280 966195148 /nfs/dbraw/zinc/19/51/48/966195148.db2.gz KMCNOOUYIWXCCY-UHFFFAOYSA-N -1 0 401.831 3.858 20 30 HHEDRM N#CC(=C([O-])c1ccccc1OCC(N)=O)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000041514355 966583539 /nfs/dbraw/zinc/58/35/39/966583539.db2.gz SPOVJWTYDVSEIP-HNNXBMFYSA-N -1 0 411.870 3.818 20 30 HHEDRM Cc1csc(C(C#N)=C([O-])c2cccc(S(=O)(=O)N3CCCC[C@@H]3C)c2)n1 ZINC000041520791 966586615 /nfs/dbraw/zinc/58/66/15/966586615.db2.gz YMKIZEVSZLKNOO-YOEHRIQHSA-N -1 0 403.529 3.505 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cnc(-c3ccccc3)nc2)cc1C(F)(F)F ZINC000542755448 1013662554 /nfs/dbraw/zinc/66/25/54/1013662554.db2.gz KGZKDIXIXYTNEG-UHFFFAOYSA-N -1 0 404.373 3.835 20 30 HHEDRM N#CC(=C([O-])c1ccccc1OCC(N)=O)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041548582 966592031 /nfs/dbraw/zinc/59/20/31/966592031.db2.gz CYKPVTKBUINUCH-LBPRGKRZSA-N -1 0 419.384 3.669 20 30 HHEDRM Cc1nn(C(F)F)c(C)c1CC(=O)[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000065484718 967492043 /nfs/dbraw/zinc/49/20/43/967492043.db2.gz BUPMBBQEZVEKIE-UHFFFAOYSA-N -1 0 411.352 3.802 20 30 HHEDRM COc1ccc(S(=O)(=O)[N-]C(=O)CCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000048567143 968606151 /nfs/dbraw/zinc/60/61/51/968606151.db2.gz CZNQTVCQUZRKLS-UHFFFAOYSA-N -1 0 412.851 3.925 20 30 HHEDRM O=C(C=Cc1nc2ccccc2s1)[N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1 ZINC000097506742 969149883 /nfs/dbraw/zinc/14/98/83/969149883.db2.gz PNTSIUCRPNRIMQ-AATRIKPKSA-N -1 0 407.404 3.702 20 30 HHEDRM C=C1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3cc(Cl)ccc3OC)c2)CC1 ZINC000111073243 969772620 /nfs/dbraw/zinc/77/26/20/969772620.db2.gz BRDYSKDSGSXCAC-UHFFFAOYSA-N -1 0 420.918 3.942 20 30 HHEDRM CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2sc(CC(C)C)nc2C)C1=O ZINC000111192065 969797815 /nfs/dbraw/zinc/79/78/15/969797815.db2.gz SUKBAMBQDALCDT-FQEVSTJZSA-N -1 0 408.568 3.966 20 30 HHEDRM Cn1ccnc1COc1ccc(C(=O)/C=C\c2cccc(OCCC(=O)[O-])c2)cc1 ZINC000211952810 970030977 /nfs/dbraw/zinc/03/09/77/970030977.db2.gz GLYLFFVUIFLIPF-YHYXMXQVSA-N -1 0 406.438 3.749 20 30 HHEDRM N#CC(=C([O-])c1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1nc2cc(Cl)ccc2s1 ZINC000217062359 970082980 /nfs/dbraw/zinc/08/29/80/970082980.db2.gz JCFBCBXHIRPQRT-CYBMUJFWSA-N -1 0 424.829 3.929 20 30 HHEDRM O=C([O-])c1cccc(C#Cc2cccc(NC(=O)Cc3cc4ccccc4[nH]c3=O)c2)c1 ZINC000238060878 970430899 /nfs/dbraw/zinc/43/08/99/970430899.db2.gz OUAZTWDGKGBZKR-UHFFFAOYSA-N -1 0 422.440 3.807 20 30 HHEDRM N#Cc1ccc(CSCC(=O)N[C@H](CC(=O)[O-])c2ccc(Cl)c(F)c2)cc1 ZINC000238126416 970445089 /nfs/dbraw/zinc/44/50/89/970445089.db2.gz FDRAYMOYJMRLSJ-QGZVFWFLSA-N -1 0 406.866 3.916 20 30 HHEDRM C=CCOc1ccc(C(=O)N[C@H](CC(=O)[O-])c2cccc(Br)c2)cc1 ZINC000238165213 970453583 /nfs/dbraw/zinc/45/35/83/970453583.db2.gz HDZFDSLOCKMPCB-QGZVFWFLSA-N -1 0 404.260 3.960 20 30 HHEDRM O=C([O-])c1cccc(C#Cc2cccc(NC(=O)CCCNC(=O)c3ccco3)c2)c1 ZINC000238199673 970460490 /nfs/dbraw/zinc/46/04/90/970460490.db2.gz RUPNILVGIJVWIB-UHFFFAOYSA-N -1 0 416.433 3.526 20 30 HHEDRM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cc(-c3ccccc3)nn2C(C)C)c1 ZINC000261411914 970660204 /nfs/dbraw/zinc/66/02/04/970660204.db2.gz KMKPWKBCJAEXLM-UHFFFAOYSA-N -1 0 424.526 3.848 20 30 HHEDRM COc1cc(C#N)ccc1[N-]S(=O)(=O)c1c(Cl)cccc1Br ZINC000318752935 972665023 /nfs/dbraw/zinc/66/50/23/972665023.db2.gz AZZDBAYQGBYCSD-UHFFFAOYSA-N -1 0 401.669 3.784 20 30 HHEDRM N#Cc1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000322454481 972700193 /nfs/dbraw/zinc/70/01/93/972700193.db2.gz FLOGALSQCYSQKE-UHFFFAOYSA-N -1 0 416.640 3.683 20 30 HHEDRM N#Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Br ZINC000324067799 972718227 /nfs/dbraw/zinc/71/82/27/972718227.db2.gz XKSYPRKWPWXFRU-UHFFFAOYSA-N -1 0 416.640 3.683 20 30 HHEDRM N#Cc1cncc(S(=O)(=O)[N-]c2ccc(Br)c(C(F)(F)F)c2)c1 ZINC000324461303 972722393 /nfs/dbraw/zinc/72/23/93/972722393.db2.gz YJFGEHMRSGEREV-UHFFFAOYSA-N -1 0 406.183 3.535 20 30 HHEDRM Cc1ncc(S(=O)(=O)[N-]c2ccc(Br)c(C(F)(F)F)c2)cc1C#N ZINC000326630485 972745651 /nfs/dbraw/zinc/74/56/51/972745651.db2.gz UPNJDBPMHSWNFG-UHFFFAOYSA-N -1 0 420.210 3.844 20 30 HHEDRM Cc1cnn(Cc2cc(F)ccc2F)c1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000409643646 973093955 /nfs/dbraw/zinc/09/39/55/973093955.db2.gz CUOCOIQPVUHBMC-UHFFFAOYSA-N -1 0 422.844 3.844 20 30 HHEDRM C=CC[C@@H](CC)NC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000410138658 973626246 /nfs/dbraw/zinc/62/62/46/973626246.db2.gz SQMFLBMPAJRGBM-QGZVFWFLSA-N -1 0 402.516 3.889 20 30 HHEDRM C=CC[C@H](CC)NC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000410138657 973626474 /nfs/dbraw/zinc/62/64/74/973626474.db2.gz SQMFLBMPAJRGBM-KRWDZBQOSA-N -1 0 402.516 3.889 20 30 HHEDRM N#Cc1cc(S(=O)(=O)[N-]c2ccc(Br)cn2)ccc1C(F)(F)F ZINC000410330363 973900498 /nfs/dbraw/zinc/90/04/98/973900498.db2.gz NMXMYONTUXZKBI-UHFFFAOYSA-N -1 0 406.183 3.535 20 30 HHEDRM N#Cc1cc(S(=O)(=O)[N-]c2nnc(CC3CCCCC3)o2)ccc1C(F)(F)F ZINC000410334907 973911983 /nfs/dbraw/zinc/91/19/83/973911983.db2.gz JAOWMUYDZWNENH-UHFFFAOYSA-N -1 0 414.409 3.884 20 30 HHEDRM COc1cncc(S(=O)(=O)[N-]c2ccc(OCc3cccc(C#N)c3)cc2C)c1 ZINC000410371168 973966413 /nfs/dbraw/zinc/96/64/13/973966413.db2.gz JNEZSQBSYSJYRO-UHFFFAOYSA-N -1 0 409.467 3.650 20 30 HHEDRM N#CC(=C([O-])c1cc2c(=O)[nH]cnc2cn1)c1nc(-c2c(F)cccc2F)cs1 ZINC000426571977 974536997 /nfs/dbraw/zinc/53/69/97/974536997.db2.gz XNIXCCPEVPLGPZ-SNVBAGLBSA-N -1 0 409.377 3.622 20 30 HHEDRM COc1ccc(Cl)cc1-c1cc([N-]S(=O)(=O)c2ccc(C#N)c(F)c2)n[nH]1 ZINC000427242155 975000645 /nfs/dbraw/zinc/00/06/45/975000645.db2.gz MKFFCZRXLJDRRF-UHFFFAOYSA-N -1 0 406.826 3.550 20 30 HHEDRM Cc1ncc(S(=O)(=O)[N-]c2ccn(-c3ccc(Cl)cc3Cl)n2)cc1C#N ZINC000427330396 975057285 /nfs/dbraw/zinc/05/72/85/975057285.db2.gz KZJRBPDQGITAKK-UHFFFAOYSA-N -1 0 408.270 3.555 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2ncc(Cc3ccc(F)c(F)c3)s2)cc1F ZINC000427749871 975267017 /nfs/dbraw/zinc/26/70/17/975267017.db2.gz RQXTUYNCHKJNCT-UHFFFAOYSA-N -1 0 409.414 3.824 20 30 HHEDRM CCCc1ccc(Cl)c(S(=O)(=O)[N-]c2c(C#N)cnn2C2CCOCC2)c1 ZINC000427756561 975270766 /nfs/dbraw/zinc/27/07/66/975270766.db2.gz JVVSEDOTIOBVBQ-UHFFFAOYSA-N -1 0 408.911 3.513 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2nnc([C@@H]3CCCc4ccccc43)s2)cc1F ZINC000427775844 975281957 /nfs/dbraw/zinc/28/19/57/975281957.db2.gz DYDJVOOBOMLOMT-MRXNPFEDSA-N -1 0 414.487 3.818 20 30 HHEDRM C=C[C@@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2OC)cc1 ZINC000428041171 975401145 /nfs/dbraw/zinc/40/11/45/975401145.db2.gz ZOCGXVNKMZHRRP-QGZVFWFLSA-N -1 0 400.500 3.677 20 30 HHEDRM CCOC(=O)c1csc(C(C#N)=C([O-])c2cnn(CCC#N)c2-c2ccccc2)n1 ZINC000429112323 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CC(C)(C)n1cc(C#N)c([N-]S(=O)(=O)c2cc(Br)sc2Cl)n1 ZINC000433598745 979415018 /nfs/dbraw/zinc/41/50/18/979415018.db2.gz HNWKLWHVABXVGW-UHFFFAOYSA-N -1 0 423.745 3.788 20 30 HHEDRM CCCN(C(=O)c1ccccc1[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(C)C ZINC000433603971 979419122 /nfs/dbraw/zinc/41/91/22/979419122.db2.gz LTHLYPLJUNHZDG-UHFFFAOYSA-N -1 0 421.469 3.898 20 30 HHEDRM CC(C)n1cc(C#N)c([N-]S(=O)(=O)c2cc(Br)sc2Cl)n1 ZINC000433604535 979419138 /nfs/dbraw/zinc/41/91/38/979419138.db2.gz RRKWJTVSHZWVFQ-UHFFFAOYSA-N -1 0 409.718 3.614 20 30 HHEDRM COc1cc(Br)c(S(=O)(=O)[N-]c2ccc(C#N)cc2)cc1Cl ZINC000433806212 979588052 /nfs/dbraw/zinc/58/80/52/979588052.db2.gz QMJVGEYEGWVXCO-UHFFFAOYSA-N -1 0 401.669 3.784 20 30 HHEDRM COc1cc(C)cc(C)c1S(=O)(=O)[N-]c1ccc(OCC(F)(F)F)c(C#N)c1 ZINC000434628519 980306974 /nfs/dbraw/zinc/30/69/74/980306974.db2.gz SCOIUWBTRZVYRH-UHFFFAOYSA-N -1 0 414.405 3.926 20 30 HHEDRM COCCCOc1ccccc1[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000435173138 980697787 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422.466 3.632 20 30 HHEDRM COC(=O)C[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(OC)c(OC)c1 ZINC000016936524 963132041 /nfs/dbraw/zinc/13/20/41/963132041.db2.gz GLWNMKINTWESAK-YVJZOELXSA-N -1 0 422.821 3.694 20 30 HHEDRM C=CCn1c(=O)c2ccc(C(=O)N(Cc3ccccc3F)C3CC3)cc2[n-]c1=S ZINC000023955323 963908544 /nfs/dbraw/zinc/90/85/44/963908544.db2.gz PCZGIBJPPHIMLZ-UHFFFAOYSA-N -1 0 409.486 3.815 20 30 HHEDRM N#CC(=C([O-])c1sccc1S(=O)(=O)N1CCCC1)c1ccc2ccccc2n1 ZINC000048855963 964079782 /nfs/dbraw/zinc/07/97/82/964079782.db2.gz LGNAHQKGHKVBOA-HNNXBMFYSA-N -1 0 411.508 3.571 20 30 HHEDRM COCc1c2ccccc2oc1C([O-])=C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000049394320 964166180 /nfs/dbraw/zinc/16/61/80/964166180.db2.gz LBPRHUPMMMEDTK-OAHLLOKOSA-N -1 0 414.425 3.580 20 30 HHEDRM COc1cc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)ccc1OCc1ccc(Cl)cc1 ZINC000026273604 964510246 /nfs/dbraw/zinc/51/02/46/964510246.db2.gz GLFZXLDXESCWQV-UHFFFAOYSA-N -1 0 407.817 3.646 20 30 HHEDRM 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ZINC000431666061 978422183 /nfs/dbraw/zinc/42/21/83/978422183.db2.gz RPOOCQSOWJIIBU-UHFFFAOYSA-N -1 0 412.445 3.739 20 30 HHEDRM C=C[C@@H](CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)[O-])c1ccccc1 ZINC000431992626 978635208 /nfs/dbraw/zinc/63/52/08/978635208.db2.gz OPYNGPCDGQEDOO-OXJNMPFZSA-N -1 0 409.482 3.964 20 30 HHEDRM N#Cc1cscc1C(=O)Nc1ccc(F)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000432405681 978798834 /nfs/dbraw/zinc/79/88/34/978798834.db2.gz XTZDNYAMTIVNLD-UHFFFAOYSA-N -1 0 407.473 3.873 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cnc(-c3ccccc3)nc2)cc1Br ZINC000432759107 978962180 /nfs/dbraw/zinc/96/21/80/978962180.db2.gz QNFHBXKNUJEFCN-UHFFFAOYSA-N -1 0 415.272 3.579 20 30 HHEDRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000432759260 978962187 /nfs/dbraw/zinc/96/21/87/978962187.db2.gz IPYSOHRBACHZQL-UHFFFAOYSA-N -1 0 401.669 3.784 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cc(-c3ccccc3)on2)cc1Br ZINC000432945836 979018693 /nfs/dbraw/zinc/01/86/93/979018693.db2.gz BDWKCIKZSQUDEY-UHFFFAOYSA-N -1 0 404.245 3.777 20 30 HHEDRM CCCCCn1nc(C)cc1[N-]S(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000432953114 979021777 /nfs/dbraw/zinc/02/17/77/979021777.db2.gz DUTRBUUPFYRMFG-UHFFFAOYSA-N -1 0 411.325 3.817 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cc(-c3ccccc3F)on2)cc1Br ZINC000433154898 979104272 /nfs/dbraw/zinc/10/42/72/979104272.db2.gz VJMWMVSQQQTUPH-UHFFFAOYSA-N -1 0 422.235 3.916 20 30 HHEDRM CC1(C)CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)[C@@H]1C#N ZINC000434432532 980171926 /nfs/dbraw/zinc/17/19/26/980171926.db2.gz KXXAFOJTXGSPDN-MRXNPFEDSA-N -1 0 403.529 3.703 20 30 HHEDRM Cc1cc(F)cc(-n2cc(C([O-])=C(C#N)c3nc4ccccc4n3C(F)F)nn2)c1 ZINC000434621098 980302732 /nfs/dbraw/zinc/30/27/32/980302732.db2.gz PEPABZDOWSZENN-CQSZACIVSA-N -1 0 410.359 3.950 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2ccnn2Cc2ccccc2)cc1C(F)(F)F ZINC000435196251 980713792 /nfs/dbraw/zinc/71/37/92/980713792.db2.gz CMKDQDYNCGJBIV-UHFFFAOYSA-N -1 0 406.389 3.623 20 30 HHEDRM C[C@H]1CCc2nc([N-]S(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)sc2C1 ZINC000435198327 980715578 /nfs/dbraw/zinc/71/55/78/980715578.db2.gz NUGRTKQGEXGOEI-VIFPVBQESA-N -1 0 401.435 3.959 20 30 HHEDRM CCOC(=O)c1csc(C(C#N)=C([O-])c2ccc(-c3nc(C4CC4)no3)cc2)n1 ZINC000435457162 980873743 /nfs/dbraw/zinc/87/37/43/980873743.db2.gz JQQHRSMBTYTITB-CQSZACIVSA-N -1 0 408.439 3.737 20 30 HHEDRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Cl ZINC000435493642 980902015 /nfs/dbraw/zinc/90/20/15/980902015.db2.gz RUIBZMPKRHZQDP-UHFFFAOYSA-N -1 0 403.262 3.849 20 30 HHEDRM Cc1cc(S(=O)(=O)[N-]c2cnn(-c3ccccc3)c2C(F)(F)F)ccc1C#N ZINC000435724830 981003800 /nfs/dbraw/zinc/00/38/00/981003800.db2.gz VPEKLMGGQNLWKI-UHFFFAOYSA-N -1 0 406.389 3.872 20 30 HHEDRM N#Cc1c(Br)cccc1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)CCC2 ZINC000436476070 981393059 /nfs/dbraw/zinc/39/30/59/981393059.db2.gz HPCMLXVDFQQZLK-UHFFFAOYSA-N -1 0 405.273 3.641 20 30 HHEDRM N#Cc1ccc(CSc2nnc(NC(=O)c3cc(F)c([O-])c(F)c3)s2)cc1 ZINC000436529035 981421919 /nfs/dbraw/zinc/42/19/19/981421919.db2.gz JMGMBGKYPLILKK-UHFFFAOYSA-N -1 0 404.423 3.938 20 30 HHEDRM C=CC1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[O-])CC1 ZINC000436554773 981440271 /nfs/dbraw/zinc/44/02/71/981440271.db2.gz LURFNYQUOJSZFZ-UHFFFAOYSA-N -1 0 420.918 3.885 20 30 HHEDRM C=C(C)CCc1noc(-c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2[O-])n1 ZINC000436684889 981511570 /nfs/dbraw/zinc/51/15/70/981511570.db2.gz ILHFGAUBEKGRCZ-UHFFFAOYSA-N -1 0 415.471 3.760 20 30 HHEDRM N#Cc1cnc2ccccc2c1N1CCN(C(=O)c2cc(F)c([O-])c(Cl)c2)CC1 ZINC000436960056 981648807 /nfs/dbraw/zinc/64/88/07/981648807.db2.gz GJPGNDACNQTFLP-UHFFFAOYSA-N -1 0 410.836 3.567 20 30 HHEDRM N#Cc1c(Cl)cccc1S(=O)(=O)[N-]c1nnc(Cc2ccccc2F)s1 ZINC000437166318 981818639 /nfs/dbraw/zinc/81/86/39/981818639.db2.gz JIMUVZQBCANCGJ-UHFFFAOYSA-N -1 0 408.867 3.594 20 30 HHEDRM Cc1ccc(-c2ncccc2[N-]S(=O)(=O)c2ccc(C#N)cc2[N+](=O)[O-])s1 ZINC000437666604 982282618 /nfs/dbraw/zinc/28/26/18/982282618.db2.gz LWDDFVIWEYAMEB-UHFFFAOYSA-N -1 0 400.441 3.699 20 30 HHEDRM N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2csc3ccc(Cl)cc32)cn1 ZINC000460756684 982513205 /nfs/dbraw/zinc/51/32/05/982513205.db2.gz HNLBZJUUMPRNRD-UHFFFAOYSA-N -1 0 415.887 3.808 20 30 HHEDRM N#CCCCOc1cccnc1[N-]S(=O)(=O)CCc1ccccc1Br ZINC000461105285 982796134 /nfs/dbraw/zinc/79/61/34/982796134.db2.gz AFEHJRRYJYYZLA-UHFFFAOYSA-N -1 0 424.320 3.511 20 30 HHEDRM Cn1nccc1S(=O)(=O)[N-]c1ccc(Oc2ccc(C(F)(F)F)cc2)c(C#N)c1 ZINC000438753489 983046892 /nfs/dbraw/zinc/04/68/92/983046892.db2.gz AHXPRNBWOLFJLN-UHFFFAOYSA-N -1 0 422.388 3.904 20 30 HHEDRM C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000438770624 983060579 /nfs/dbraw/zinc/06/05/79/983060579.db2.gz IAXDYQQIFSGHII-SNVBAGLBSA-N -1 0 423.903 3.827 20 30 HHEDRM CCCc1c([N-]S(=O)(=O)c2cc(F)ccc2F)cnn1-c1cccc(C#N)c1 ZINC000438845884 983112943 /nfs/dbraw/zinc/11/29/43/983112943.db2.gz FWJOXOYQBNSFCH-UHFFFAOYSA-N -1 0 402.426 3.775 20 30 HHEDRM COc1cccc(-c2ccc(CNC(=O)c3cc(C#N)c(SC)[n-]c3=O)cc2)c1 ZINC000440142924 983658780 /nfs/dbraw/zinc/65/87/80/983658780.db2.gz DJEHAFTUNXPCAG-UHFFFAOYSA-N -1 0 405.479 3.986 20 30 HHEDRM Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCc3ccccc3)cc2)c1C#N ZINC000440803764 983913708 /nfs/dbraw/zinc/91/37/08/983913708.db2.gz CUHUHBCWFIKKPY-UHFFFAOYSA-N -1 0 419.506 3.640 20 30 HHEDRM Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3F)cc2)c1C#N ZINC000441315366 984176601 /nfs/dbraw/zinc/17/66/01/984176601.db2.gz AUGIFMUUSHLXKU-UHFFFAOYSA-N -1 0 423.469 3.737 20 30 HHEDRM Cc1cccc(S(=O)(=O)[N-]c2cccc(C(=O)N(C)c3ccccc3)c2)c1C#N ZINC000441323575 984183553 /nfs/dbraw/zinc/18/35/53/984183553.db2.gz NVFSPQJKNILGMM-UHFFFAOYSA-N -1 0 405.479 3.944 20 30 HHEDRM Cc1cccc2[nH]c(C(C#N)=C([O-])c3nn(-c4cccc(Cl)c4)c(C)cc3=O)nc21 ZINC000442734856 985193225 /nfs/dbraw/zinc/19/32/25/985193225.db2.gz WBWYUFWJJOVRJD-MRXNPFEDSA-N -1 0 417.856 3.869 20 30 HHEDRM O=S(=O)([N-][C@H](c1c(F)cccc1F)C(F)(F)F)c1cnccc1C(F)(F)F ZINC000442760654 985207205 /nfs/dbraw/zinc/20/72/05/985207205.db2.gz VIARYHWQKYIFDD-GFCCVEGCSA-N -1 0 420.281 3.961 20 30 HHEDRM Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(C#N)c([O-])c3)cc2)cc1 ZINC000442893393 985265116 /nfs/dbraw/zinc/26/51/16/985265116.db2.gz GQMCCBVHZLMBDR-UHFFFAOYSA-N -1 0 407.451 3.625 20 30 HHEDRM COC(=O)c1ccc(OCc2ccccc2)c(NC(=O)c2ccc(C#N)c([O-])c2)c1 ZINC000443066226 985358896 /nfs/dbraw/zinc/35/88/96/985358896.db2.gz RISMZNVGPJVEDH-UHFFFAOYSA-N -1 0 402.406 3.882 20 30 HHEDRM O=S(=O)([N-]c1cccc(C#Cc2ccccn2)c1)c1cnccc1C(F)(F)F ZINC000443126552 985392857 /nfs/dbraw/zinc/39/28/57/985392857.db2.gz AAOPGEFYQQZOES-UHFFFAOYSA-N -1 0 403.385 3.696 20 30 HHEDRM C[C@H]([N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-])c1ccc(C#N)cc1 ZINC000462441426 985407895 /nfs/dbraw/zinc/40/78/95/985407895.db2.gz OCYVBXGLUPSYGP-VIFPVBQESA-N -1 0 400.243 3.813 20 30 HHEDRM N#Cc1cccnc1[N-]S(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1 ZINC000443153551 985412572 /nfs/dbraw/zinc/41/25/72/985412572.db2.gz OBQFXCGARZMRTL-UHFFFAOYSA-N -1 0 406.183 3.535 20 30 HHEDRM N#Cc1ccc(C(=O)Nc2cc3c(cc2NC(=O)c2cccs2)OCCO3)cc1[O-] ZINC000443291445 985474938 /nfs/dbraw/zinc/47/49/38/985474938.db2.gz SIBQKLINHJNNKK-UHFFFAOYSA-N -1 0 421.434 3.601 20 30 HHEDRM N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)cn2)c1 ZINC000443365263 985526352 /nfs/dbraw/zinc/52/63/52/985526352.db2.gz JSYBEUAJZCXJTO-UHFFFAOYSA-N -1 0 407.076 3.823 20 30 HHEDRM Cc1cc(C)n(-c2ccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)c(C#N)c3)cn2)n1 ZINC000443397155 985550521 /nfs/dbraw/zinc/55/05/21/985550521.db2.gz CRMVHTXHEUMUJT-UHFFFAOYSA-N -1 0 421.404 3.575 20 30 HHEDRM N#Cc1cc(S(=O)(=O)[N-]c2cnn(Cc3ccccc3)c2)ccc1C(F)(F)F ZINC000443405381 985560382 /nfs/dbraw/zinc/56/03/82/985560382.db2.gz JAGIJLPZLCUPRM-UHFFFAOYSA-N -1 0 406.389 3.623 20 30 HHEDRM CC(C)(C)n1cc(C#N)c([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2[N+](=O)[O-])n1 ZINC000443407606 985561993 /nfs/dbraw/zinc/56/19/93/985561993.db2.gz ILFQYPOSCQQWML-UHFFFAOYSA-N -1 0 418.262 3.526 20 30 HHEDRM CCc1nc(-c2ccccc2[N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)n[nH]1 ZINC000443411353 985566719 /nfs/dbraw/zinc/56/67/19/985566719.db2.gz DLYQYYCSVMIMSF-UHFFFAOYSA-N -1 0 421.404 3.725 20 30 HHEDRM O=S(=O)([N-]c1ccc(OCC(F)(F)F)c(F)c1)c1ccc(C(F)(F)F)cn1 ZINC000443415927 985572292 /nfs/dbraw/zinc/57/22/92/985572292.db2.gz IUATXGWKYRBZJP-UHFFFAOYSA-N -1 0 418.290 3.981 20 30 HHEDRM N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H](c1c[nH]c2ccccc21)C(F)(F)F ZINC000443445490 985608112 /nfs/dbraw/zinc/60/81/12/985608112.db2.gz JUQPFFIADWOEBA-MRXNPFEDSA-N -1 0 424.360 3.530 20 30 HHEDRM Cc1cc(-c2noc([C@H](C)[N-]S(=O)(=O)c3cccc(Cl)c3C#N)n2)ccc1F ZINC000443496008 985669806 /nfs/dbraw/zinc/66/98/06/985669806.db2.gz ASCGAXTZSKTYII-NSHDSACASA-N -1 0 420.853 3.749 20 30 HHEDRM CC(C)c1ccc(-n2cc([O-])c(C(=O)N3CCC[C@@]4(CCCCO4)[C@H]3C#N)n2)cc1 ZINC000468127088 985791054 /nfs/dbraw/zinc/79/10/54/985791054.db2.gz QLZRCLSRSKHDRA-OFNKIYASSA-N -1 0 408.502 3.769 20 30 HHEDRM CC(C)c1ccc(-n2cc([O-])c(C(=O)N3CCC[C@]4(CCCCO4)[C@H]3C#N)n2)cc1 ZINC000468127086 985791198 /nfs/dbraw/zinc/79/11/98/985791198.db2.gz QLZRCLSRSKHDRA-NFBKMPQASA-N -1 0 408.502 3.769 20 30 HHEDRM N#CCCCN1C(=O)CCc2cc([N-]S(=O)(=O)c3ccc(Cl)s3)ccc21 ZINC000468359286 986056944 /nfs/dbraw/zinc/05/69/44/986056944.db2.gz QVKMHTQMQMOKOK-UHFFFAOYSA-N -1 0 409.920 3.785 20 30 HHEDRM CCN(CC)c1n[nH]c([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1C#N ZINC000444065953 986269129 /nfs/dbraw/zinc/26/91/29/986269129.db2.gz POSHVJJADFMGJB-UHFFFAOYSA-N -1 0 421.832 3.601 20 30 HHEDRM CCCOc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2OC)cc1OCCC ZINC000463515369 986492010 /nfs/dbraw/zinc/49/20/10/986492010.db2.gz KMEYWBFGBNFSTO-UHFFFAOYSA-N -1 0 404.488 3.945 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(NC(=O)c2ccco2)c(C)c1 ZINC000463519065 986496065 /nfs/dbraw/zinc/49/60/65/986496065.db2.gz AFNIMNMCCKJUEY-UHFFFAOYSA-N -1 0 411.439 3.521 20 30 HHEDRM CCOc1ccc(Br)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1OC ZINC000463520051 986496785 /nfs/dbraw/zinc/49/67/85/986496785.db2.gz WMKQBTLGYKHDQW-UHFFFAOYSA-N -1 0 411.277 3.529 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(-n2cccn2)cc1C(F)(F)F ZINC000463521353 986498401 /nfs/dbraw/zinc/49/84/01/986498401.db2.gz QOLNZGQNNRTPON-UHFFFAOYSA-N -1 0 422.388 3.572 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cnn(-c2cccc(C(F)(F)F)c2)c1 ZINC000463532588 986508974 /nfs/dbraw/zinc/50/89/74/986508974.db2.gz RGGOZRWZZXVGGT-UHFFFAOYSA-N -1 0 422.388 3.572 20 30 HHEDRM COc1cc(S(=O)(=O)[N-]c2ccccc2SC[C@@H](C)C#N)ccc1[N+](=O)[O-] ZINC000469086814 986799793 /nfs/dbraw/zinc/79/97/93/986799793.db2.gz VVRYSPXAQLBMQR-LBPRGKRZSA-N -1 0 407.473 3.656 20 30 HHEDRM CSc1[n-]c(=O)c(C(=O)N[C@@H](C)c2ccc(OCC3CC3)c(F)c2)cc1C#N ZINC000469439829 987126392 /nfs/dbraw/zinc/12/63/92/987126392.db2.gz BABJHMNDJXRBJN-NSHDSACASA-N -1 0 401.463 3.800 20 30 HHEDRM COCc1nnc(-c2cccc(C([O-])=C(C#N)c3cc(C(F)(F)F)ccn3)c2)o1 ZINC000464416557 988587421 /nfs/dbraw/zinc/58/74/21/988587421.db2.gz JAVKESNUHARHDO-CQSZACIVSA-N -1 0 402.332 3.787 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1nc2c(s1)C[C@H](C(C)(C)C)CC2 ZINC000464419358 988590726 /nfs/dbraw/zinc/59/07/26/988590726.db2.gz DLAMZOMZVBURBE-CYBMUJFWSA-N -1 0 405.545 3.975 20 30 HHEDRM Cc1sc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)cc1CS(C)(=O)=O ZINC000464466403 988641502 /nfs/dbraw/zinc/64/15/02/988641502.db2.gz ICMOPADJELQITN-GFCCVEGCSA-N -1 0 402.419 3.505 20 30 HHEDRM CC[C@H](Cc1ccccc1Br)NC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000470873646 988942303 /nfs/dbraw/zinc/94/23/03/988942303.db2.gz LONCOCXQDXSRMK-CYBMUJFWSA-N -1 0 420.332 3.894 20 30 HHEDRM Cc1nc(-c2cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)c2)cs1 ZINC000471116993 989221060 /nfs/dbraw/zinc/22/10/60/989221060.db2.gz QXVPVJPAPPYQEK-UHFFFAOYSA-N -1 0 400.441 3.699 20 30 HHEDRM Cc1ccc(Cc2nnc([N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)s2)cc1 ZINC000471502565 989700669 /nfs/dbraw/zinc/70/06/69/989700669.db2.gz AWQNJJARPQIWIH-UHFFFAOYSA-N -1 0 404.904 3.763 20 30 HHEDRM COC(=O)c1cc(F)c(C)c(S(=O)(=O)[N-]c2ccccc2SCCC#N)c1 ZINC000471920704 990087692 /nfs/dbraw/zinc/08/76/92/990087692.db2.gz UMEWJKZMWRNBFJ-UHFFFAOYSA-N -1 0 408.476 3.727 20 30 HHEDRM Cc1c([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)cccc1OCC(F)(F)F ZINC000466290215 991539225 /nfs/dbraw/zinc/53/92/25/991539225.db2.gz SWHUNWINZUNWAY-UHFFFAOYSA-N -1 0 406.332 3.887 20 30 HHEDRM N#Cc1cc(F)c(S(=O)(=O)[N-]c2ccc(Oc3ccc(F)cc3)nc2)c(F)c1 ZINC000466346509 991605798 /nfs/dbraw/zinc/60/57/98/991605798.db2.gz LNYGRAWAUHZYLD-UHFFFAOYSA-N -1 0 405.357 3.964 20 30 HHEDRM Cc1cnn(-c2ccc(S(=O)(=O)[N-]c3nc(C)c(SCC#N)s3)cc2F)c1 ZINC000466393670 991684022 /nfs/dbraw/zinc/68/40/22/991684022.db2.gz ZYHSUMFYJHKPGU-UHFFFAOYSA-N -1 0 423.520 3.501 20 30 HHEDRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3SC[C@@H](C)C#N)cc2oc1=O ZINC000466954954 992264304 /nfs/dbraw/zinc/26/43/04/992264304.db2.gz MJZDCMSDKNMSNJ-ZDUSSCGKSA-N -1 0 417.512 3.667 20 30 HHEDRM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2cc(Br)ccc2C1 ZINC000480845141 993719172 /nfs/dbraw/zinc/71/91/72/993719172.db2.gz XRJKLRRAVABTLK-UHFFFAOYSA-N -1 0 414.303 3.556 20 30 HHEDRM N#Cc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(CC(=O)[O-])cc3)cc2)cc1 ZINC000481980492 994876289 /nfs/dbraw/zinc/87/62/89/994876289.db2.gz MLKZCUFTUISDKW-UHFFFAOYSA-N -1 0 408.435 3.778 20 30 HHEDRM C=C(C)CN(C)C(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C)cc([N+](=O)[O-])c1C ZINC000482306004 995285369 /nfs/dbraw/zinc/28/53/69/995285369.db2.gz VLEDDPYUPGWGGX-UHFFFAOYSA-N -1 0 417.487 3.661 20 30 HHEDRM CC(C)c1csc(C(C#N)=C([O-])c2ccccc2S(=O)(=O)N2CCCCC2)n1 ZINC000474430336 995393924 /nfs/dbraw/zinc/39/39/24/995393924.db2.gz CBUDZPWXXUYDBZ-MRXNPFEDSA-N -1 0 417.556 3.931 20 30 HHEDRM CC(C)c1csc(C(C#N)=C([O-])c2cn(-c3ccc(C(F)(F)F)cn3)nn2)n1 ZINC000474436738 995398844 /nfs/dbraw/zinc/39/88/44/995398844.db2.gz FRCIQLISUCYPHR-NSHDSACASA-N -1 0 406.393 3.751 20 30 HHEDRM CC(C)c1csc(C(C#N)=C([O-])c2cccc(S(=O)(=O)N3CCCCC3)c2)n1 ZINC000474439586 995401286 /nfs/dbraw/zinc/40/12/86/995401286.db2.gz URVDPCXHVVLKCB-QGZVFWFLSA-N -1 0 417.556 3.931 20 30 HHEDRM N#CC(=C([O-])c1ccc(-c2nnc[nH]2)cc1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000474624420 995573956 /nfs/dbraw/zinc/57/39/56/995573956.db2.gz UBJWRXHKSQWPAF-CQSZACIVSA-N -1 0 416.466 3.551 20 30 HHEDRM CC[C@H](CC#N)NC(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000475010899 995867683 /nfs/dbraw/zinc/86/76/83/995867683.db2.gz WBWIMSLWKVZQNG-OAHLLOKOSA-N -1 0 416.503 3.618 20 30 HHEDRM CCCc1c(NC(=O)c2ccc(C#N)c([O-])c2)cnn1-c1cc(F)c(OC)cc1F ZINC000483033876 995932604 /nfs/dbraw/zinc/93/26/04/995932604.db2.gz WOOFMSHTTZDHCL-UHFFFAOYSA-N -1 0 412.396 3.941 20 30 HHEDRM N#CC(=C([O-])c1ccc(=O)n(Cc2ccccc2Cl)c1)c1cnc2ccccc2n1 ZINC000483193576 996030067 /nfs/dbraw/zinc/03/00/67/996030067.db2.gz HGRXYPQQDPXRLA-KRWDZBQOSA-N -1 0 414.852 3.983 20 30 HHEDRM Cc1c(C([O-])=C(C#N)c2cnc3ccccc3n2)nnn1-c1cccc2ncccc21 ZINC000483196212 996031348 /nfs/dbraw/zinc/03/13/48/996031348.db2.gz COHXQGKFNOYELS-INIZCTEOSA-N -1 0 405.421 3.557 20 30 HHEDRM Cc1c(C([O-])=C(C#N)c2cnc3ccccc3n2)nnn1-c1cccc2cnccc21 ZINC000483201318 996034629 /nfs/dbraw/zinc/03/46/29/996034629.db2.gz OMVLYDVGDYFLBG-QGZVFWFLSA-N -1 0 405.421 3.557 20 30 HHEDRM N#CC(=C([O-])c1cnc(-c2ccc3c(c2)OCO3)s1)c1cnc2ccccc2n1 ZINC000483229316 996049413 /nfs/dbraw/zinc/04/94/13/996049413.db2.gz FZFWJMJHEPZBHF-CYBMUJFWSA-N -1 0 400.419 3.972 20 30 HHEDRM CC(C)NC(=O)CSc1ccccc1C([O-])=C(C#N)c1cnc2ccccc2n1 ZINC000483234723 996052167 /nfs/dbraw/zinc/05/21/67/996052167.db2.gz MQXYRFDOXDQHLT-MRXNPFEDSA-N -1 0 404.495 3.737 20 30 HHEDRM CSc1[n-]c(=O)c(C(=O)N2CCO[C@H](c3cccc(C(F)(F)F)c3)C2)cc1C#N ZINC000475470888 996162326 /nfs/dbraw/zinc/16/23/26/996162326.db2.gz QBTJDLOOMLXRNR-HNNXBMFYSA-N -1 0 423.416 3.613 20 30 HHEDRM C=CCN(CC=C)C(=O)c1ccc([N-]S(=O)(=O)c2cc(F)c(C)cc2F)cc1 ZINC000475743041 996342391 /nfs/dbraw/zinc/34/23/91/996342391.db2.gz WHGIGABWSMUPHQ-UHFFFAOYSA-N -1 0 406.454 3.888 20 30 HHEDRM Cc1ccc(CNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2CC#N)cc1 ZINC000475816532 996389655 /nfs/dbraw/zinc/38/96/55/996389655.db2.gz XLJYYHWBJMBPII-UHFFFAOYSA-N -1 0 419.506 3.792 20 30 HHEDRM Cc1nc(C([O-])=C(C#N)c2cc(C)nc(C)n2)nn1-c1c(Cl)cccc1Cl ZINC000484078630 996557509 /nfs/dbraw/zinc/55/75/09/996557509.db2.gz ZSHDCIORRYDFSL-GFCCVEGCSA-N -1 0 401.257 3.779 20 30 HHEDRM N#CC(=C([O-])c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)c1nc2ccccc2o1 ZINC000484116033 996578563 /nfs/dbraw/zinc/57/85/63/996578563.db2.gz PSMBEUXFPUDPAL-LLVKDONJSA-N -1 0 400.316 3.935 20 30 HHEDRM COc1cccc(-c2nc(=NC(=O)[C@H](Oc3ccccc3C#N)C(C)C)s[n-]2)c1 ZINC000476298718 996739071 /nfs/dbraw/zinc/73/90/71/996739071.db2.gz YSVMOKPMMIYHRR-GOSISDBHSA-N -1 0 408.483 3.549 20 30 HHEDRM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cc(Cl)cc(Br)c1O ZINC000484644100 996979207 /nfs/dbraw/zinc/97/92/07/996979207.db2.gz UBNIXEHIZISGNW-UHFFFAOYSA-N -1 0 401.669 3.789 20 30 HHEDRM C[C@@H](CC#N)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000484828576 997192345 /nfs/dbraw/zinc/19/23/45/997192345.db2.gz ZIIWOMIKVWVFRM-LBPRGKRZSA-N -1 0 411.405 3.538 20 30 HHEDRM CSc1[n-]c(=O)c(C(=O)NCc2cccnc2Oc2cccc(F)c2)cc1C#N ZINC000476908621 997515242 /nfs/dbraw/zinc/51/52/42/997515242.db2.gz VVQIOCFXZCQHHD-UHFFFAOYSA-N -1 0 410.430 3.637 20 30 HHEDRM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2sc3ccc(C#N)cc3c2C)c1 ZINC000485475697 997923826 /nfs/dbraw/zinc/92/38/26/997923826.db2.gz DHBWGTHNRRQQFT-UHFFFAOYSA-N -1 0 400.481 3.833 20 30 HHEDRM C=CCN(CC=C)C(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)cc2[O-])cc1 ZINC000485915780 998366482 /nfs/dbraw/zinc/36/64/82/998366482.db2.gz UVLUPJBTUPQIFD-UHFFFAOYSA-N -1 0 402.454 3.644 20 30 HHEDRM O=C([O-])c1cccc(C#Cc2cccc(NC(=O)c3ccc4c(c3)CCC(=O)N4)c2)c1 ZINC000486190643 998632651 /nfs/dbraw/zinc/63/26/51/998632651.db2.gz KFPFHSMVUGVMFW-UHFFFAOYSA-N -1 0 410.429 3.922 20 30 HHEDRM C=CCOc1ccccc1C(=O)Nc1cccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])c1 ZINC000486387847 998741390 /nfs/dbraw/zinc/74/13/90/998741390.db2.gz PROPCDYIXKFLJX-LJQANCHMSA-N -1 0 408.454 3.583 20 30 HHEDRM C=CCC[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1 ZINC000487658036 999244865 /nfs/dbraw/zinc/24/48/65/999244865.db2.gz YWLHNUFFPRQFPV-FQEVSTJZSA-N -1 0 422.510 3.966 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1nnc(-c2c(F)cccc2Cl)s1 ZINC000479168994 999307309 /nfs/dbraw/zinc/30/73/09/999307309.db2.gz ZMNQWFRHEUVUDP-UHFFFAOYSA-N -1 0 424.866 3.679 20 30 HHEDRM Cc1c(Cl)cc(S(=O)(=O)Nc2cccc(OCCCC#N)c2)cc1C(=O)[O-] ZINC000479236513 999338259 /nfs/dbraw/zinc/33/82/59/999338259.db2.gz ICHKKHIQLMYSRO-UHFFFAOYSA-N -1 0 408.863 3.830 20 30 HHEDRM N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccccn3)c2)c1 ZINC000479487801 999439985 /nfs/dbraw/zinc/43/99/85/999439985.db2.gz HSBOWUIIYPNZBK-UHFFFAOYSA-N -1 0 412.858 3.660 20 30 HHEDRM C=CCN(CC=C)C(=O)c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1 ZINC000479495922 999443908 /nfs/dbraw/zinc/44/39/08/999443908.db2.gz IFPKWDIDAHBJGP-UHFFFAOYSA-N -1 0 415.902 3.827 20 30 HHEDRM N#Cc1ccc(OC(F)F)c([N-]S(=O)(=O)c2ccc(Br)cc2F)c1 ZINC000479499391 999445937 /nfs/dbraw/zinc/44/59/37/999445937.db2.gz OBNXVSJRWLRUNV-UHFFFAOYSA-N -1 0 421.194 3.862 20 30 HHEDRM CO[C@@H](c1ccccc1Cl)[C@H](C)[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000480018703 999688722 /nfs/dbraw/zinc/68/87/22/999688722.db2.gz DZJXXDDIKKSMMZ-MGPLVRAMSA-N -1 0 400.834 3.544 20 30 HHEDRM C=C(C)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000490055134 999886078 /nfs/dbraw/zinc/88/60/78/999886078.db2.gz NXMMKYMFXGNIDU-UHFFFAOYSA-N -1 0 415.334 3.617 20 30 HHEDRM Cc1csc(C(C#N)=C([O-])c2ccc(=O)n(CCOc3ccccc3Cl)c2)n1 ZINC000504541520 1000259143 /nfs/dbraw/zinc/25/91/43/1000259143.db2.gz MRFHGEZVYOLCJP-HNNXBMFYSA-N -1 0 413.886 3.836 20 30 HHEDRM Cc1nc(C=Cc2cccc(OCc3ccccc3C#N)c2)[nH]c(=O)c1CC(=O)[O-] ZINC000504740438 1000349351 /nfs/dbraw/zinc/34/93/51/1000349351.db2.gz GYGQODCPHFWNDI-KTKRTIGZSA-N -1 0 401.422 3.739 20 30 HHEDRM COC(=O)c1cnc(C([O-])=C(C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cn1 ZINC000505458249 1000787491 /nfs/dbraw/zinc/78/74/91/1000787491.db2.gz SGYVFGHGESLUIA-DDBYQKKSSA-N -1 0 422.510 3.678 20 30 HHEDRM CSc1[n-]c(=O)c(C(=O)N2CCC[C@H](Oc3ccccc3Cl)C2)cc1C#N ZINC000505945442 1001118505 /nfs/dbraw/zinc/11/85/05/1001118505.db2.gz UYZWZKKZOCNUHX-ZDUSSCGKSA-N -1 0 403.891 3.718 20 30 HHEDRM 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3.862 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(-c3nnc4n3CCCCC4)c2)s1 ZINC000435479595 980892091 /nfs/dbraw/zinc/89/20/91/980892091.db2.gz CSMUQIHDBHYDQD-UHFFFAOYSA-N -1 0 417.491 3.545 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cc(-c3ccc(Br)s3)[nH]n2)s1 ZINC000435501315 980906091 /nfs/dbraw/zinc/90/60/91/980906091.db2.gz KUSQJWFFYBTOGA-UHFFFAOYSA-N -1 0 415.319 3.635 20 30 HHEDRM C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2c(Cl)cc(F)cc2Cl)cc1 ZINC000435503419 980906526 /nfs/dbraw/zinc/90/65/26/980906526.db2.gz VJHJKHLDTHRASL-UHFFFAOYSA-N -1 0 403.262 3.849 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(F)c3)c2)s1 ZINC000435502598 980906626 /nfs/dbraw/zinc/90/66/26/980906626.db2.gz SMBABQDAZBSAJA-UHFFFAOYSA-N -1 0 401.444 3.812 20 30 HHEDRM Cc1cc(S(=O)(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)ccc1C#N ZINC000435715848 980998727 /nfs/dbraw/zinc/99/87/27/980998727.db2.gz RNIFFTHWSYQJTM-UHFFFAOYSA-N -1 0 408.361 3.736 20 30 HHEDRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1C#N 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411.527 3.786 20 30 HHEDRM CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)OC)c1 ZINC000462098742 985069174 /nfs/dbraw/zinc/06/91/74/985069174.db2.gz APFOONUCUGPAQO-UHFFFAOYSA-N -1 0 407.879 3.621 20 30 HHEDRM COc1cc(C)c(Br)cc1[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000462372421 985357373 /nfs/dbraw/zinc/35/73/73/985357373.db2.gz IZBIABBGMYVNAJ-UHFFFAOYSA-N -1 0 417.231 3.717 20 30 HHEDRM CC(C)C[C@H](C)n1nccc1[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000443373636 985534239 /nfs/dbraw/zinc/53/42/39/985534239.db2.gz NCTSEKXTQVBNJP-LBPRGKRZSA-N -1 0 411.325 3.925 20 30 HHEDRM CC(C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000443397501 985551508 /nfs/dbraw/zinc/55/15/08/985551508.db2.gz DWIMLVBMLSYDCD-UHFFFAOYSA-N -1 0 411.405 3.516 20 30 HHEDRM Cc1nnc(-c2ccccc2[N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)o1 ZINC000443400883 985555080 /nfs/dbraw/zinc/55/50/80/985555080.db2.gz SHZJWNLDJGOPDM-UHFFFAOYSA-N -1 0 408.361 3.736 20 30 HHEDRM COc1ccc(OC(F)F)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)c1 ZINC000443401801 985555527 /nfs/dbraw/zinc/55/55/27/985555527.db2.gz VOHWYLARUWRHGX-UHFFFAOYSA-N -1 0 422.331 3.988 20 30 HHEDRM N#Cc1cc(S(=O)(=O)[N-]c2cc(Br)ccc2O)ccc1C(F)(F)F ZINC000443402700 985556554 /nfs/dbraw/zinc/55/65/54/985556554.db2.gz HZIWZTFIRUHCOU-UHFFFAOYSA-N -1 0 421.194 3.846 20 30 HHEDRM CCn1ncc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)c1C(F)(F)F ZINC000443407434 985562217 /nfs/dbraw/zinc/56/22/17/985562217.db2.gz DJXUKJJZEJDXLX-UHFFFAOYSA-N -1 0 412.315 3.613 20 30 HHEDRM CCOc1cccc(S(=O)(=O)[N-]c2ccn(-c3ccc(Cl)cc3C#N)n2)c1 ZINC000443408376 985563353 /nfs/dbraw/zinc/56/33/53/985563353.db2.gz SSEDNQQGNQQAMY-UHFFFAOYSA-N -1 0 402.863 3.597 20 30 HHEDRM Cc1cc(S(=O)(=O)[N-]c2nn(C(C)(C)C)cc2C#N)c(C)cc1Br ZINC000443419359 985576837 /nfs/dbraw/zinc/57/68/37/985576837.db2.gz QVRBVLPIBPZTAB-UHFFFAOYSA-N -1 0 411.325 3.690 20 30 HHEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(CN3CCSCC3)c2)c(Cl)c1 ZINC000444035290 986232172 /nfs/dbraw/zinc/23/21/72/986232172.db2.gz JHKANFBHMPCHGV-UHFFFAOYSA-N -1 0 407.948 3.561 20 30 HHEDRM N#Cc1ccc(C(=O)Nc2cc(Br)cc(C(=O)N3CCCC3)c2)cc1[O-] ZINC000468741610 986455324 /nfs/dbraw/zinc/45/53/24/986455324.db2.gz BTHPCMGIWQUHEG-UHFFFAOYSA-N -1 0 414.259 3.515 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccccc1NC(=O)c1ccccc1 ZINC000463525096 986501743 /nfs/dbraw/zinc/50/17/43/986501743.db2.gz UIALZCASVRQWGS-UHFFFAOYSA-N -1 0 407.451 3.620 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccccc1NC(=O)C[C@@H]1C=CCC1 ZINC000463527442 986504319 /nfs/dbraw/zinc/50/43/19/986504319.db2.gz KIALSGSKOFPNFA-OAHLLOKOSA-N -1 0 411.483 3.662 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(NC(=O)c2cccs2)cc1 ZINC000463527863 986504580 /nfs/dbraw/zinc/50/45/80/986504580.db2.gz UMAMPUXGUNHOFI-UHFFFAOYSA-N -1 0 413.480 3.681 20 30 HHEDRM CCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1c2ccccc2sc1C(=O)OC ZINC000468876288 986583190 /nfs/dbraw/zinc/58/31/90/986583190.db2.gz HTBRLLUFVGEOCJ-UHFFFAOYSA-N -1 0 415.496 3.792 20 30 HHEDRM N#Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc32)cc1C(F)(F)F ZINC000463774305 986764606 /nfs/dbraw/zinc/76/46/06/986764606.db2.gz KEABNVKOENFECX-UHFFFAOYSA-N -1 0 422.344 3.834 20 30 HHEDRM COC(=O)c1cc(Br)cc(C([O-])=C(C#N)c2cnc3ccccc3n2)c1 ZINC000464211129 988328472 /nfs/dbraw/zinc/32/84/72/988328472.db2.gz YSYFVMVGKMUXHC-CQSZACIVSA-N -1 0 410.227 3.669 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc2[nH]c(-c3cccs3)nc2c1 ZINC000464405006 988572269 /nfs/dbraw/zinc/57/22/69/988572269.db2.gz KOGJGAMHUVFRLT-UHFFFAOYSA-N -1 0 410.480 3.972 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1nc(C)c(Cc2ccccc2F)s1 ZINC000464409602 988578144 /nfs/dbraw/zinc/57/81/44/988578144.db2.gz LPXARBFODKYXED-UHFFFAOYSA-N -1 0 417.487 3.863 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ncc(Cc2ccc(F)c(F)c2)s1 ZINC000464413940 988583461 /nfs/dbraw/zinc/58/34/61/988583461.db2.gz FYRIYYXICYLJCC-UHFFFAOYSA-N -1 0 421.450 3.693 20 30 HHEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(-c2cn3cccc(C)c3n2)cc1 ZINC000464414859 988585368 /nfs/dbraw/zinc/58/53/68/988585368.db2.gz PGOGHQWZTZNUIF-UHFFFAOYSA-N -1 0 418.478 3.991 20 30 HHEDRM N#CC(=C([O-])c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)c1cc(C(F)(F)F)ccn1 ZINC000464472561 988645760 /nfs/dbraw/zinc/64/57/60/988645760.db2.gz PKZZRUZEZKYTAK-CQSZACIVSA-N -1 0 401.304 3.684 20 30 HHEDRM COc1ccc(Cn2cc(C([O-])=C(C#N)c3cc(C(F)(F)F)ccn3)cn2)cc1 ZINC000464479623 988651527 /nfs/dbraw/zinc/65/15/27/988651527.db2.gz WYWVZOONTYYWAR-QGZVFWFLSA-N -1 0 400.360 3.844 20 30 HHEDRM CCOC(=O)c1csc(C(C#N)=C([O-])c2c[nH]nc2-c2cccc(Cl)c2)n1 ZINC000464505910 988683355 /nfs/dbraw/zinc/68/33/55/988683355.db2.gz GNJJGRNUQGMFOL-LBPRGKRZSA-N -1 0 400.847 3.853 20 30 HHEDRM Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)ccc1OCC(F)(F)F ZINC000471116863 989220980 /nfs/dbraw/zinc/22/09/80/989220980.db2.gz QKGDMWGPGIUJAB-UHFFFAOYSA-N -1 0 415.349 3.517 20 30 HHEDRM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2SC[C@H](C)C#N)c1 ZINC000471122900 989229010 /nfs/dbraw/zinc/22/90/10/989229010.db2.gz PGSOBBSBECNDSW-CQSZACIVSA-N -1 0 424.569 3.533 20 30 HHEDRM 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