smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[C@H]1S/C(=N\c2cc(C)ccc2F)N(CC(F)(F)F)C1=O ZINC000120382188 551220735 /nfs/dbraw/zinc/22/07/35/551220735.db2.gz GFRNMFIBNGHWKG-FLPVWEGSSA-N 0 2 377.363 2.764 20 30 GFEDLN CNC(=O)CC1S/C(=N\c2cc(C)ccc2F)N(CC(F)(F)F)C1=O ZINC000120382188 551220736 /nfs/dbraw/zinc/22/07/36/551220736.db2.gz GFRNMFIBNGHWKG-FLPVWEGSSA-N 0 2 377.363 2.764 20 30 GFEDLN COC(=O)c1[nH]c(C)cc1NS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000153986309 551464376 /nfs/dbraw/zinc/46/43/76/551464376.db2.gz ULTFBDCAPVUKTL-UHFFFAOYSA-N 0 2 398.238 2.545 20 30 GFEDLN Cn1ncc2c1[nH]cc(C(=O)N[C@H](C#N)c1ccc(Cl)c(Cl)c1)c2=O ZINC000181982710 552272096 /nfs/dbraw/zinc/27/20/96/552272096.db2.gz XQMBFEIWSRSHQP-CYBMUJFWSA-N 0 2 376.203 2.975 20 30 GFEDLN N#Cc1cc(S(=O)(=O)Nc2nc(-c3ccncc3)ns2)ccc1Cl ZINC000182559306 552287347 /nfs/dbraw/zinc/28/73/47/552287347.db2.gz IVGFMTWZDZYRBF-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/47/53/89/563475389.db2.gz AQEZSSOYPVCYAX-UHFFFAOYSA-N 0 2 381.479 2.590 20 30 GFEDLN N#Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1Br ZINC000432779509 563593190 /nfs/dbraw/zinc/59/31/90/563593190.db2.gz KXBCWVSKKSCXON-UHFFFAOYSA-N 0 2 398.194 2.735 20 30 GFEDLN CCc1cc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)nc(C)n1 ZINC000432963363 563598961 /nfs/dbraw/zinc/59/89/61/563598961.db2.gz VFOBQSCPAMQLPI-UHFFFAOYSA-N 0 2 381.255 2.782 20 30 GFEDLN COC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(C)C)c(C#N)c2)s1 ZINC000435142277 563643205 /nfs/dbraw/zinc/64/32/05/563643205.db2.gz UTLJMCJSZCBRFS-UHFFFAOYSA-N 0 2 380.447 2.994 20 30 GFEDLN CC(=O)Nc1cc(F)c(S(=O)(=O)N[C@]2(C#N)CC2(C)C)c(F)c1Cl ZINC000290975302 563727968 /nfs/dbraw/zinc/72/79/68/563727968.db2.gz QNTDQSCWUOQRBS-AWEZNQCLSA-N 0 2 377.800 2.547 20 30 GFEDLN COC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c(OC)c1 ZINC000442815399 563780637 /nfs/dbraw/zinc/78/06/37/563780637.db2.gz FDXZQJAVHUXGCT-UHFFFAOYSA-N 0 2 380.809 2.808 20 30 GFEDLN CN1CCc2ccc(S(=O)(=O)Nc3cc(C#N)c(Br)cn3)cc21 ZINC000541781524 564288876 /nfs/dbraw/zinc/28/88/76/564288876.db2.gz DMPFLXRXIZFMEG-UHFFFAOYSA-N 0 2 393.266 2.509 20 30 GFEDLN Cn1nc([C@H]2CCCOC2)cc1NS(=O)(=O)c1cccc(Cl)c1C#N ZINC000566601022 564333516 /nfs/dbraw/zinc/33/35/16/564333516.db2.gz PBIZCMZDEOJAJN-NSHDSACASA-N 0 2 380.857 2.640 20 30 GFEDLN N#Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)ns2)c(Cl)c1 ZINC000547270152 564481819 /nfs/dbraw/zinc/48/18/19/564481819.db2.gz MBPXALKSEAVLEH-UHFFFAOYSA-N 0 2 376.850 2.953 20 30 GFEDLN CCC[C@H](C#N)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000522962261 564660064 /nfs/dbraw/zinc/66/00/64/564660064.db2.gz NQWHYLGPAOZQGY-OAHLLOKOSA-N 0 2 377.491 2.900 20 30 GFEDLN CSc1[nH]c(=O)c(C(=O)Nc2nnc(CC(F)(F)F)s2)cc1C#N ZINC000488673122 564717109 /nfs/dbraw/zinc/71/71/09/564717109.db2.gz IPFXWFDGXPGJHQ-UHFFFAOYSA-N 0 2 375.357 2.589 20 30 GFEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cc(F)ccc1I ZINC000577241721 564731172 /nfs/dbraw/zinc/73/11/72/564731172.db2.gz ZNOVXENQBBQMEQ-UHFFFAOYSA-N 0 2 396.163 2.577 20 30 GFEDLN Cc1nc(NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])sc1SCC#N ZINC000494149577 564818252 /nfs/dbraw/zinc/81/82/52/564818252.db2.gz PNDXYDWIUJOFDD-UHFFFAOYSA-N 0 2 384.464 2.917 20 30 GFEDLN CCc1cc(C#N)c(NS(=O)(=O)c2ccc(OCC(=O)OC)cc2)s1 ZINC000583633972 564900648 /nfs/dbraw/zinc/90/06/48/564900648.db2.gz DLKBVJMVKHTLNX-UHFFFAOYSA-N 0 2 380.447 2.535 20 30 GFEDLN COC(=O)c1csc(S(=O)(=O)Nc2nc(C)c(SCC#N)s2)c1 ZINC000608928275 566027719 /nfs/dbraw/zinc/02/77/19/566027719.db2.gz COLSSVIMBGJBNZ-UHFFFAOYSA-N 0 2 389.505 2.716 20 30 GFEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000819834758 597632944 /nfs/dbraw/zinc/63/29/44/597632944.db2.gz OYVBBRSLSYRSGH-RDTXWAMCSA-N 0 2 381.835 2.737 20 30 GFEDLN N#Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000822842778 599306732 /nfs/dbraw/zinc/30/67/32/599306732.db2.gz YFOOIFJIPGQIRR-UHFFFAOYSA-N 0 2 394.338 2.558 20 30 GFEDLN C[C@@H](C#N)CSc1ccccc1NC(=O)C[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000825966681 601022127 /nfs/dbraw/zinc/02/21/27/601022127.db2.gz JVLJVFMTMNPBKD-KBPBESRZSA-N 0 2 393.534 2.769 20 30 GFEDLN C[C@@H](C#N)CSc1ccccc1NC(=O)C[N@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000825966681 601022128 /nfs/dbraw/zinc/02/21/28/601022128.db2.gz JVLJVFMTMNPBKD-KBPBESRZSA-N 0 2 393.534 2.769 20 30 GFEDLN C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)[N@@H+]1CCC[C@@H](CN(C)C(=O)[O-])C1 ZINC000738639791 602399589 /nfs/dbraw/zinc/39/95/89/602399589.db2.gz SMWVJFIELCBXEJ-OLZOCXBDSA-N 0 2 390.509 2.757 20 30 GFEDLN C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)[N@H+]1CCC[C@@H](CN(C)C(=O)[O-])C1 ZINC000738639791 602399590 /nfs/dbraw/zinc/39/95/90/602399590.db2.gz SMWVJFIELCBXEJ-OLZOCXBDSA-N 0 2 390.509 2.757 20 30 GFEDLN C[N@H+](CC(=O)[C@H](C#N)c1nc2ccccc2s1)C1CCC(NC(=O)[O-])CC1 ZINC000828086459 603834596 /nfs/dbraw/zinc/83/45/96/603834596.db2.gz UYNPKIZRCCLDRH-RUXDESIVSA-N 0 2 386.477 2.983 20 30 GFEDLN C[N@@H+](CC(=O)[C@H](C#N)c1nc2ccccc2s1)C1CCC(NC(=O)[O-])CC1 ZINC000828086459 603834598 /nfs/dbraw/zinc/83/45/98/603834598.db2.gz UYNPKIZRCCLDRH-RUXDESIVSA-N 0 2 386.477 2.983 20 30 GFEDLN C[C@@H](Oc1ccc(C[NH+]2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1)C(=O)[O-] ZINC000833542604 604575685 /nfs/dbraw/zinc/57/56/85/604575685.db2.gz VBOUBKABOJOZQL-CQSZACIVSA-N 0 2 396.447 2.598 20 30 GFEDLN N#CC(C(=O)[C@@H]1[C@@H]2CCCO[C@H]12)c1nc(-c2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000826379708 609141744 /nfs/dbraw/zinc/14/17/44/609141744.db2.gz ZCQOYXLOCSZOGU-YXPYIKCWSA-N 0 2 392.444 2.591 20 30 GFEDLN Cn1nncc1C(=O)/C=C\c1cc(Br)c(O)c(Br)c1 ZINC000821017028 660313297 /nfs/dbraw/zinc/31/32/97/660313297.db2.gz BJTCHXNNWRFVCX-IHWYPQMZSA-N 0 2 387.031 2.942 20 30 GFEDLN C=CCONC(=O)c1ccc(Br)cc1C1(C(=O)NOCC=C)CC1 ZINC000837049506 660967859 /nfs/dbraw/zinc/96/78/59/660967859.db2.gz INIXNTUESULZQY-UHFFFAOYSA-N 0 2 395.253 2.562 20 30 GFEDLN N#C[C@H](C(=O)CCC(=O)N1CCOCC1)c1nc2cc(Cl)ccc2s1 ZINC000120010954 655324612 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GFEDLN CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(CCc2ccns2)C1=O ZINC000882007732 663013331 /nfs/dbraw/zinc/01/33/31/663013331.db2.gz MSTLKUZXIQGBQC-LBPRGKRZSA-N 0 2 380.520 2.515 20 30 GFEDLN C#CC1(NS(=O)(=O)c2c(F)cc(NC(C)=O)c(Cl)c2F)CCCC1 ZINC000882775143 663041682 /nfs/dbraw/zinc/04/16/82/663041682.db2.gz QKIHYNXFKRPLMY-UHFFFAOYSA-N 0 2 376.812 2.801 20 30 GFEDLN CNC(=O)CC1SC(=Nc2cccc(F)c2)N([C@@H]2CS[C@H](C)C2)C1=O ZINC000906556196 663957694 /nfs/dbraw/zinc/95/76/94/663957694.db2.gz PGLMXTARBDOKBR-SWHYSGLUSA-N 0 2 381.498 2.787 20 30 GFEDLN CNC(=O)C[C@@H]1SC(=Nc2cccc(F)c2)N([C@@H]2CS[C@H](C)C2)C1=O ZINC000906556196 663957698 /nfs/dbraw/zinc/95/76/98/663957698.db2.gz PGLMXTARBDOKBR-SWHYSGLUSA-N 0 2 381.498 2.787 20 30 GFEDLN O=S(=O)(NNc1c(F)c(F)nc(F)c1F)c1cccc(C(F)(F)F)c1 ZINC000916102695 664450138 /nfs/dbraw/zinc/45/01/38/664450138.db2.gz GNSBYEXIUVYSHH-UHFFFAOYSA-N 0 2 389.252 2.962 20 30 GFEDLN O=[N+]([O-])c1cc(C=NNC(=S)NCCc2ccc(Cl)cc2)ccc1O ZINC000916356671 664458234 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CNC(=O)C[C@@H]1S/C(=N/c2ccc(Cl)cc2)N(CCOC(C)C)C1=O ZINC000273510557 655145950 /nfs/dbraw/zinc/14/59/50/655145950.db2.gz QUKAJWHAWLSKEL-SHUBJWRZSA-N 0 2 383.901 2.833 20 30 GFEDLN COC[C@H](C)Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C#N)nc1 ZINC000276083200 655261418 /nfs/dbraw/zinc/26/14/18/655261418.db2.gz OXZYYGSWGWZMOR-NSHDSACASA-N 0 2 381.841 2.821 20 30 GFEDLN CNC(=O)CC1SC(=Nc2cc(OC)ccc2Cl)N([C@@H]2C[C@H]2C)C1=O ZINC000743735489 655731165 /nfs/dbraw/zinc/73/11/65/655731165.db2.gz IGBLUSOTPLYNND-FZQKWOKYSA-N 0 2 381.885 2.825 20 30 GFEDLN CNC(=O)C[C@@H]1SC(=Nc2cc(OC)ccc2Cl)N([C@@H]2C[C@H]2C)C1=O ZINC000743735489 655731166 /nfs/dbraw/zinc/73/11/66/655731166.db2.gz IGBLUSOTPLYNND-FZQKWOKYSA-N 0 2 381.885 2.825 20 30 GFEDLN C=CCn1c(SCC(=O)NOCCOC)nnc1-c1ccc(Cl)cc1 ZINC000748777579 655795220 /nfs/dbraw/zinc/79/52/20/655795220.db2.gz VURRAEZVUMMEHL-UHFFFAOYSA-N 0 2 382.873 2.571 20 30 GFEDLN O=C1C(=NNc2nc(Br)cn3ccnc23)CCN1Cc1ccccc1 ZINC000749863353 655808552 /nfs/dbraw/zinc/80/85/52/655808552.db2.gz 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GFEDLN CNC(=O)CC1SC(=Nc2ccc(F)cc2)N([C@@H]2CCS[C@H]2C)C1=O ZINC000842517277 661342979 /nfs/dbraw/zinc/34/29/79/661342979.db2.gz JCIAXSILYXDFLU-GDLCADMTSA-N 0 2 381.498 2.787 20 30 GFEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(F)cc2)N([C@@H]2CCS[C@H]2C)C1=O ZINC000842517277 661342980 /nfs/dbraw/zinc/34/29/80/661342980.db2.gz JCIAXSILYXDFLU-GDLCADMTSA-N 0 2 381.498 2.787 20 30 GFEDLN C[C@@H]1CCN(c2cc(Br)cnc2C#N)C[C@@H]1NC(=O)C(F)(F)F ZINC000853986838 661910343 /nfs/dbraw/zinc/91/03/43/661910343.db2.gz VGBPTTIMVLZZAL-KCJUWKMLSA-N 0 2 391.191 2.609 20 30 GFEDLN C=CCn1c(=O)c2ccc(C(=O)N3CCC(SC)CC3)cc2[nH]c1=S ZINC000869649407 662656311 /nfs/dbraw/zinc/65/63/11/662656311.db2.gz ZTRXNZJKVASAPU-UHFFFAOYSA-N 0 2 375.519 2.839 20 30 GFEDLN CNC(=O)CC1SC(=Nc2cccc(F)c2)N(CC2SCCS2)C1=O ZINC000906550480 663957432 /nfs/dbraw/zinc/95/74/32/663957432.db2.gz BKIYDGCUZIMSTB-GFCCVEGCSA-N 0 2 399.538 2.699 20 30 GFEDLN CNC(=O)C[C@H]1SC(=Nc2cccc(F)c2)N(CC2SCCS2)C1=O ZINC000906550480 663957437 /nfs/dbraw/zinc/95/74/37/663957437.db2.gz BKIYDGCUZIMSTB-GFCCVEGCSA-N 0 2 399.538 2.699 20 30 GFEDLN CNC(=O)CC1SC(=Nc2cccc(F)c2)N(Cc2cscn2)C1=O ZINC000906556032 663957879 /nfs/dbraw/zinc/95/78/79/663957879.db2.gz OQUDSUZCNVYXFN-ZDUSSCGKSA-N 0 2 378.454 2.550 20 30 GFEDLN CNC(=O)C[C@@H]1SC(=Nc2cccc(F)c2)N(Cc2cscn2)C1=O ZINC000906556032 663957887 /nfs/dbraw/zinc/95/78/87/663957887.db2.gz OQUDSUZCNVYXFN-ZDUSSCGKSA-N 0 2 378.454 2.550 20 30 GFEDLN N#Cc1cccnc1-n1cc(NS(=O)(=O)c2ccc(Cl)cc2F)cn1 ZINC000185582120 552366453 /nfs/dbraw/zinc/36/64/53/552366453.db2.gz WXGWHAOWQXOCNY-UHFFFAOYSA-N 0 2 377.788 2.732 20 30 GFEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)OCc1cc(Br)cc(C#N)c1 ZINC000279305125 563291827 /nfs/dbraw/zinc/29/18/27/563291827.db2.gz NWDQUMUUWPIMEJ-UHFFFAOYSA-N 0 2 393.159 2.821 20 30 GFEDLN COCn1nc(C)c(S(=O)(=O)Nc2ccccc2SCCC#N)c1C ZINC000424069151 563369304 /nfs/dbraw/zinc/36/93/04/563369304.db2.gz UNGYKLYFEPOVLP-UHFFFAOYSA-N 0 2 380.495 2.910 20 30 GFEDLN N#Cc1ccc(S(=O)(=O)Nc2cc3ccc(Br)cn3n2)cc1F ZINC000427775506 563474308 /nfs/dbraw/zinc/47/43/08/563474308.db2.gz GLGCEJSVUMGSEO-UHFFFAOYSA-N 0 2 395.213 2.908 20 30 GFEDLN CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000331234959 563541341 /nfs/dbraw/zinc/54/13/41/563541341.db2.gz KXGFWKJZGMXMFS-LDYMZIIASA-N 0 2 381.281 2.722 20 30 GFEDLN CCCOc1c(Br)cc(C(=O)N=c2[nH][nH]c(C)c2C#N)cc1OC ZINC000431667428 563565889 /nfs/dbraw/zinc/56/58/89/563565889.db2.gz OSFIKBUHDOZVKZ-UHFFFAOYSA-N 0 2 393.241 2.824 20 30 GFEDLN COC(=O)c1ncc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)cc1Cl ZINC000508075312 564252785 /nfs/dbraw/zinc/25/27/85/564252785.db2.gz XTAZYYOKXQFXLO-UHFFFAOYSA-N 0 2 386.216 2.847 20 30 GFEDLN COC(=O)C(C)(C)c1csc(NS(=O)(=O)c2ccc(C#N)c(C)c2)n1 ZINC000451045055 564266791 /nfs/dbraw/zinc/26/67/91/564266791.db2.gz ZXHVQCQCOUPHDZ-UHFFFAOYSA-N 0 2 379.463 2.575 20 30 GFEDLN COC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000545381651 564420369 /nfs/dbraw/zinc/42/03/69/564420369.db2.gz SOOOGRICCGRZAZ-UHFFFAOYSA-N 0 2 380.809 2.564 20 30 GFEDLN COc1ccc(S(=O)(=O)Nc2cc(C#N)c(Br)cn2)c(F)c1 ZINC000479127717 564426633 /nfs/dbraw/zinc/42/66/33/564426633.db2.gz DXNFKOPSHBFDFZ-UHFFFAOYSA-N 0 2 386.202 2.664 20 30 GFEDLN COC(=O)c1nscc1S(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000480155819 564461393 /nfs/dbraw/zinc/46/13/93/564461393.db2.gz WTCLURFBELALLB-UHFFFAOYSA-N 0 2 391.352 2.621 20 30 GFEDLN Cc1cc(NS(=O)(=O)c2cc(Br)ccc2C)n(CCC#N)n1 ZINC000555950379 564809631 /nfs/dbraw/zinc/80/96/31/564809631.db2.gz AMRVJBWYQAFHOP-UHFFFAOYSA-N 0 2 383.271 2.977 20 30 GFEDLN CSc1[nH]c(=O)c(C(=O)N[C@@H](C)[C@H]2OCCc3sccc32)cc1C#N ZINC000561837133 565011403 /nfs/dbraw/zinc/01/14/03/565011403.db2.gz DQAFNICVFMSQKB-LKFCYVNXSA-N 0 2 375.475 2.875 20 30 GFEDLN CCCc1nc(C)c(NS(=O)(=O)c2ccc(C#N)cc2C(=O)OC)s1 ZINC000593210137 565320816 /nfs/dbraw/zinc/32/08/16/565320816.db2.gz HTZNLNCODMURAA-UHFFFAOYSA-N 0 2 379.463 2.863 20 30 GFEDLN CCOC(=O)c1csc(NS(=O)(=O)c2ccc(C(C)(C)C#N)cc2)n1 ZINC000593276636 565324202 /nfs/dbraw/zinc/32/42/02/565324202.db2.gz GSLPSDRDKNWFNI-UHFFFAOYSA-N 0 2 379.463 2.922 20 30 GFEDLN CSc1[nH]c(=O)c(C(=O)N2C[C@H](C)O[C@@H](CC(F)(F)F)C2)cc1C#N ZINC000598510780 565622624 /nfs/dbraw/zinc/62/26/24/565622624.db2.gz XJXODTKXBJQUHX-WPRPVWTQSA-N 0 2 375.372 2.563 20 30 GFEDLN N#Cc1ccnc(N2CC[NH+](CCOc3ccc(C(=O)[O-])cc3Cl)CC2)c1 ZINC000833076422 600818706 /nfs/dbraw/zinc/81/87/06/600818706.db2.gz FKWZSEWGDHWUDZ-UHFFFAOYSA-N 0 2 386.839 2.506 20 30 GFEDLN CCCNc1ccc(C#N)cc1NS(=O)(=O)c1cccc(C)c1-c1nn[nH]n1 ZINC000825332887 607534854 /nfs/dbraw/zinc/53/48/54/607534854.db2.gz OCMQLDVLLDWCIX-UHFFFAOYSA-N 0 2 397.464 2.670 20 30 GFEDLN C=CCn1c(COc2ccccc2)nn(C[N@H+]2C[C@H](C)[C@@H](C(=O)[O-])C2)c1=S ZINC000825710796 602198329 /nfs/dbraw/zinc/19/83/29/602198329.db2.gz BHUPTJCXBMUKGQ-HOCLYGCPSA-N 0 2 388.493 2.789 20 30 GFEDLN C=CCn1c(COc2ccccc2)nn(C[N@@H+]2C[C@H](C)[C@@H](C(=O)[O-])C2)c1=S ZINC000825710796 602198331 /nfs/dbraw/zinc/19/83/31/602198331.db2.gz 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CNC(=O)CC1S/C(=N/c2cc(Cl)ccc2OC)N(CC(F)F)C1=O ZINC000276956920 655294984 /nfs/dbraw/zinc/29/49/84/655294984.db2.gz OWBLBBXEHMPQKK-QCHJOQBPSA-N 0 2 391.827 2.681 20 30 GFEDLN CNC(=O)C[C@@H]1S/C(=N/c2cc(Cl)ccc2OC)N(CC(F)F)C1=O ZINC000276956920 655294986 /nfs/dbraw/zinc/29/49/86/655294986.db2.gz OWBLBBXEHMPQKK-QCHJOQBPSA-N 0 2 391.827 2.681 20 30 GFEDLN CNC(=O)C[C@@H]1S/C(=N\[C@H](C)c2cccs2)N(C[C@@H]2CCSC2)C1=O ZINC000279432657 655328147 /nfs/dbraw/zinc/32/81/47/655328147.db2.gz KYPKIBKAFOZXGT-IIIBGLJNSA-N 0 2 397.591 2.998 20 30 GFEDLN CNC(=O)CC1S/C(=N/c2ccc(C#N)c(Cl)c2)N(C2CCC2)C1=O ZINC000264397061 655462670 /nfs/dbraw/zinc/46/26/70/655462670.db2.gz RQGVGTPBFMUCDD-HGNXGAGXSA-N 0 2 376.869 2.832 20 30 GFEDLN CNC(=O)C[C@@H]1S/C(=N/c2ccc(C#N)c(Cl)c2)N(C2CCC2)C1=O ZINC000264397061 655462672 /nfs/dbraw/zinc/46/26/72/655462672.db2.gz RQGVGTPBFMUCDD-HGNXGAGXSA-N 0 2 376.869 2.832 20 30 GFEDLN N#CCc1ccnc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)c1 ZINC000579911272 655505468 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CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N([C@H]2C[C@@H](OC)C2(C)C)C1=O ZINC000790760055 658019929 /nfs/dbraw/zinc/01/99/29/658019929.db2.gz WCMKUNJYHJOHBB-RWMBFGLXSA-N 0 2 381.523 2.629 20 30 GFEDLN CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(CCCc2nccs2)C1=O ZINC000809944967 659952979 /nfs/dbraw/zinc/95/29/79/659952979.db2.gz BDKISEAGDRMEJS-GFCCVEGCSA-N 0 2 394.547 2.905 20 30 GFEDLN CN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)C(=O)C(F)C(F)(F)F ZINC000810469851 659974353 /nfs/dbraw/zinc/97/43/53/659974353.db2.gz VCYMXOIAMLRBKD-ONGXEEELSA-N 0 2 377.256 2.804 20 30 GFEDLN CN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)C(=O)[C@H](F)C(F)(F)F ZINC000810469851 659974355 /nfs/dbraw/zinc/97/43/55/659974355.db2.gz VCYMXOIAMLRBKD-ONGXEEELSA-N 0 2 377.256 2.804 20 30 GFEDLN CS(=O)(=O)c1ccc(CNC(=O)C(F)C(F)(F)F)cc1C(F)(F)F ZINC000811463010 660009423 /nfs/dbraw/zinc/00/94/23/660009423.db2.gz HDOGBUZPDHEKSK-VIFPVBQESA-N 0 2 381.269 2.626 20 30 GFEDLN CS(=O)(=O)c1ccc(CNC(=O)[C@H](F)C(F)(F)F)cc1C(F)(F)F ZINC000811463010 660009426 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GFEDLN CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@H]2CC(C)(C)CO2)C1=O ZINC000871650609 662729936 /nfs/dbraw/zinc/72/99/36/662729936.db2.gz AOSNICRQFVRDDS-OLZOCXBDSA-N 0 2 381.523 2.631 20 30 GFEDLN CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C[C@H]2CC(C)(C)CO2)C1=O ZINC000871650609 662729938 /nfs/dbraw/zinc/72/99/38/662729938.db2.gz AOSNICRQFVRDDS-OLZOCXBDSA-N 0 2 381.523 2.631 20 30 GFEDLN Cn1nc(C2CC2)cc1S(=O)(=O)Nc1ccc(C#N)c(Br)c1 ZINC000903630629 663794439 /nfs/dbraw/zinc/79/44/39/663794439.db2.gz XCBQCXZDMKVDRV-UHFFFAOYSA-N 0 2 381.255 2.732 20 30 GFEDLN CNC(=O)C[C@@H]1SC(=Nc2cccc(F)c2)N(C[C@H]2CCCS2)C1=O ZINC000906558090 663958093 /nfs/dbraw/zinc/95/80/93/663958093.db2.gz ZFXCBGRJEVNIMZ-KGLIPLIRSA-N 0 2 381.498 2.789 20 30 GFEDLN CSc1[nH]c(=O)c(C(=O)N2C[C@@H](C)O[C@H](c3ccsc3)C2)cc1C#N ZINC000150872539 551403031 /nfs/dbraw/zinc/40/30/31/551403031.db2.gz PSETWWLQCDIUON-YGRLFVJLSA-N 0 2 375.475 2.632 20 30 GFEDLN CSc1[nH]c(=O)c(C(=O)NCCOCc2ccc(Cl)cc2)cc1C#N ZINC000152797752 551440115 /nfs/dbraw/zinc/44/01/15/551440115.db2.gz GACQMPGJQAPKIN-UHFFFAOYSA-N 0 2 377.853 2.568 20 30 GFEDLN N#Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)c([N+](=O)[O-])c1 ZINC000159916129 551573143 /nfs/dbraw/zinc/57/31/43/551573143.db2.gz VLGVLIYDSMYLJI-UHFFFAOYSA-N 0 2 393.431 2.847 20 30 GFEDLN CC[NH+]1CCN([C@H]2CC[N@@H+](Cc3cc(C#N)ccc3Br)C2)CC1 ZINC000191787805 552537838 /nfs/dbraw/zinc/53/78/38/552537838.db2.gz ADPYJTSZNYCLGY-KRWDZBQOSA-N 0 2 377.330 2.533 20 30 GFEDLN CNC(=O)C[C@@H]1S/C(=N\[C@H](C)c2cccs2)N(CC[C@@H](C)OC)C1=O ZINC000263706806 553191974 /nfs/dbraw/zinc/19/19/74/553191974.db2.gz VIGJBXUUGADQPM-JKVDGRNWSA-N 0 2 383.539 2.670 20 30 GFEDLN CC(=O)Nc1cc(F)c(S(=O)(=O)N[C@H]2CC[C@@H](CC#N)C2)c(F)c1Cl ZINC000295494593 563250141 /nfs/dbraw/zinc/25/01/41/563250141.db2.gz BBUIYLIDSATVQF-UWVGGRQHSA-N 0 2 391.827 2.937 20 30 GFEDLN CNC(=O)C[C@@H]1S/C(=N\c2ccc(C)c(F)c2)N([C@@H]2CCSC2)C1=O ZINC000279830007 563312580 /nfs/dbraw/zinc/31/25/80/563312580.db2.gz BXNZGWXPQSRRHZ-HWHGUFAVSA-N 0 2 381.498 2.707 20 30 GFEDLN CNC(=O)CC1S/C(=N\c2ccc(C)c(F)c2)N([C@@H]2CCSC2)C1=O ZINC000279830007 563312582 /nfs/dbraw/zinc/31/25/82/563312582.db2.gz BXNZGWXPQSRRHZ-HWHGUFAVSA-N 0 2 381.498 2.707 20 30 GFEDLN CNC(=O)C[C@H]1S/C(=N\c2ccc(C)c(F)c2)N([C@H]2CCSC2)C1=O ZINC000279830003 563312625 /nfs/dbraw/zinc/31/26/25/563312625.db2.gz BXNZGWXPQSRRHZ-FFXFKXGNSA-N 0 2 381.498 2.707 20 30 GFEDLN CNC(=O)CC1S/C(=N\c2ccc(C)c(F)c2)N([C@H]2CCSC2)C1=O ZINC000279830003 563312629 /nfs/dbraw/zinc/31/26/29/563312629.db2.gz BXNZGWXPQSRRHZ-FFXFKXGNSA-N 0 2 381.498 2.707 20 30 GFEDLN CCc1ccccc1/N=C1\S[C@@H](CC(=O)NC)C(=O)N1[C@@H]1CCSC1 ZINC000279994575 563317651 /nfs/dbraw/zinc/31/76/51/563317651.db2.gz RJIFEFDJDZYZCC-SMSQPADPSA-N 0 2 377.535 2.822 20 30 GFEDLN CCc1ccccc1/N=C1\SC(CC(=O)NC)C(=O)N1[C@@H]1CCSC1 ZINC000279994575 563317655 /nfs/dbraw/zinc/31/76/55/563317655.db2.gz RJIFEFDJDZYZCC-SMSQPADPSA-N 0 2 377.535 2.822 20 30 GFEDLN CNC(=O)C[C@@H]1S/C(=N\c2ccc(C)c(C)c2)N([C@@H]2CCSC2)C1=O ZINC000279985765 563317819 /nfs/dbraw/zinc/31/78/19/563317819.db2.gz QACWLKUZWYMZDQ-MMYRVIJDSA-N 0 2 377.535 2.877 20 30 GFEDLN CNC(=O)CC1S/C(=N\c2ccc(C)c(C)c2)N([C@@H]2CCSC2)C1=O ZINC000279985765 563317822 /nfs/dbraw/zinc/31/78/22/563317822.db2.gz QACWLKUZWYMZDQ-MMYRVIJDSA-N 0 2 377.535 2.877 20 30 GFEDLN CNC(=O)C[C@@H]1S/C(=N\c2ccc(Cl)cc2)N([C@@H]2CCSC2)C1=O ZINC000280000507 563318532 /nfs/dbraw/zinc/31/85/32/563318532.db2.gz SCGJGJQVAGZHQL-CSYCWZJQSA-N 0 2 383.926 2.913 20 30 GFEDLN CNC(=O)CC1S/C(=N\c2ccc(Cl)cc2)N([C@@H]2CCSC2)C1=O ZINC000280000507 563318533 /nfs/dbraw/zinc/31/85/33/563318533.db2.gz SCGJGJQVAGZHQL-CSYCWZJQSA-N 0 2 383.926 2.913 20 30 GFEDLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(Br)c(C#N)c1C ZINC000424059204 563368710 /nfs/dbraw/zinc/36/87/10/563368710.db2.gz AQIAIUHUHMMCNW-UHFFFAOYSA-N 0 2 383.271 2.780 20 30 GFEDLN O=S(=O)(NCC(F)(F)F)N1CC[C@@](F)(c2ccc(C(F)(F)F)cc2)C1 ZINC000374452138 563373072 /nfs/dbraw/zinc/37/30/72/563373072.db2.gz KWTFWZDWVLQQLU-NSHDSACASA-N 0 2 394.312 2.973 20 30 GFEDLN O=S(=O)(NCC(F)(F)F)N1CC[C@@](F)(c2cccc(C(F)(F)F)c2)C1 ZINC000374610019 563377374 /nfs/dbraw/zinc/37/73/74/563377374.db2.gz KEULUZMRXZCBPZ-NSHDSACASA-N 0 2 394.312 2.973 20 30 GFEDLN Cc1ccsc1-c1nc(=NC(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)s[nH]1 ZINC000329921917 563491491 /nfs/dbraw/zinc/49/14/91/563491491.db2.gz HSVQGDULHNYNKY-BZNIZROVSA-N 0 2 380.495 2.661 20 30 GFEDLN CC(=O)Nc1cc(F)c(S(=O)(=O)NCC2(CC#N)CC2)c(F)c1Cl ZINC000429966614 563530384 /nfs/dbraw/zinc/53/03/84/563530384.db2.gz FFSLZXDVIRDEGI-UHFFFAOYSA-N 0 2 377.800 2.549 20 30 GFEDLN N#Cc1ccc(S(=O)(=O)Nc2ccccc2SCC(N)=O)c(Cl)c1 ZINC000430069862 563532559 /nfs/dbraw/zinc/53/25/59/563532559.db2.gz BJIMDMSNEAEYAY-UHFFFAOYSA-N 0 2 381.866 2.590 20 30 GFEDLN COC(=O)CSCc1cccc(NS(=O)(=O)c2ccc(C#N)s2)c1 ZINC000435479860 563653093 /nfs/dbraw/zinc/65/30/93/563653093.db2.gz MCLMWACMUXPVRD-UHFFFAOYSA-N 0 2 382.488 2.827 20 30 GFEDLN N#Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)s1 ZINC000435498746 563653166 /nfs/dbraw/zinc/65/31/66/563653166.db2.gz ZOQBYLGBDGBILR-AWEZNQCLSA-N 0 2 377.447 2.538 20 30 GFEDLN C=CCNC(=O)c1cccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)c1 ZINC000437191979 563690374 /nfs/dbraw/zinc/69/03/74/563690374.db2.gz BZZGZVIKUMLHRQ-UHFFFAOYSA-N 0 2 380.495 2.552 20 30 GFEDLN COC(=O)c1cc(S(=O)(=O)Nc2cc(C#N)ccc2OC(C)C)cs1 ZINC000438813079 563711565 /nfs/dbraw/zinc/71/15/65/563711565.db2.gz WHCMFKMSNNQHJO-UHFFFAOYSA-N 0 2 380.447 2.994 20 30 GFEDLN Cn1nc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1C1CC1 ZINC000290513420 563712957 /nfs/dbraw/zinc/71/29/57/563712957.db2.gz LZTZAMYPIDIVSZ-UHFFFAOYSA-N 0 2 381.255 2.732 20 30 GFEDLN CCn1nc(C)c(NS(=O)(=O)c2cccc(Br)c2C#N)c1C ZINC000414377222 563730994 /nfs/dbraw/zinc/73/09/94/563730994.db2.gz WDLMYDIGAGDJBT-UHFFFAOYSA-N 0 2 383.271 2.955 20 30 GFEDLN C[C@H](C(F)(F)F)S(=O)(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000363973342 563738689 /nfs/dbraw/zinc/73/86/89/563738689.db2.gz JMQQPMTVZXJAMN-PWSUYJOCSA-N 0 2 379.379 2.536 20 30 GFEDLN 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C=CCn1c(=O)c2ccc(C(=O)N3CCS[C@@H](C)CC3)cc2[nH]c1=S ZINC000191934127 552543155 /nfs/dbraw/zinc/54/31/55/552543155.db2.gz NJPCEHILDFNJRA-LBPRGKRZSA-N 0 2 375.519 2.839 20 30 GFEDLN Cc1cc(S(=O)(=O)Nc2nc3c(s2)CN(C(C)C)CC3)ccc1C#N ZINC000278293467 563249062 /nfs/dbraw/zinc/24/90/62/563249062.db2.gz BYUWDZRHHWQTDZ-UHFFFAOYSA-N 0 2 376.507 2.891 20 30 GFEDLN CNC(=O)C[C@H]1S/C(=N\c2ccccc2C)N(CC2(SC)CC2)C1=O ZINC000278842297 563272830 /nfs/dbraw/zinc/27/28/30/563272830.db2.gz ZXNWSIVHCLKREK-LVHCJKAXSA-N 0 2 377.535 2.958 20 30 GFEDLN CNC(=O)CC1S/C(=N\c2ccccc2C)N(CC2(SC)CC2)C1=O ZINC000278842297 563272834 /nfs/dbraw/zinc/27/28/34/563272834.db2.gz ZXNWSIVHCLKREK-LVHCJKAXSA-N 0 2 377.535 2.958 20 30 GFEDLN N#Cc1ccc(S(=O)(=O)Nc2cnn(CC(F)F)c2)cc1Br ZINC000432763924 563592096 /nfs/dbraw/zinc/59/20/96/563592096.db2.gz FFEMIKXBUFNGSS-UHFFFAOYSA-N 0 2 391.197 2.583 20 30 GFEDLN COC[C@H](C)n1ccc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)n1 ZINC000432781633 563592887 /nfs/dbraw/zinc/59/28/87/563592887.db2.gz 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