smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CC[C@H](C(=O)[C@@H](C#N)C(=O)Nc2ccc(SC(F)F)cc2)O1 ZINC000121514697 700674084 /nfs/dbraw/zinc/67/40/84/700674084.db2.gz IMTAPRZARWEWER-OASPWFOLSA-N 0 0 354.378 3.216 10 30 FGEERN C=C(Br)CNC(=O)N[C@H](CC(=O)OCC)c1ccccc1C ZINC000175391366 705545662 /nfs/dbraw/zinc/54/56/62/705545662.db2.gz YOSKDYKLDSEZDQ-CQSZACIVSA-N 0 0 369.259 3.197 10 30 FGEERN O=C(C#Cc1ccc(C(F)(F)F)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000189503455 712795832 /nfs/dbraw/zinc/79/58/32/712795832.db2.gz ARKXWMOLHGWPPV-WMZOPIPTSA-N 0 0 351.368 3.211 10 30 FGEERN C#CCOc1ccc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC ZINC000059949061 205283607 /nfs/dbraw/zinc/28/36/07/205283607.db2.gz XTMKDJNDGMIDTJ-SXXHPKIYSA-N 0 0 358.463 3.409 10 30 FGEERN CC(=O)C[C@@]1(O)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(c21)CCCC3(C)C ZINC000013431690 206302936 /nfs/dbraw/zinc/30/29/36/206302936.db2.gz KZLPKGGMSDHTRS-YTEVENLXSA-N 0 0 354.446 3.427 10 30 biogenic,in-vitro FGEERN N#Cc1ccc(OCc2cccc(C(=O)NC[C@@H]3CCCC[C@@H]3O)c2)cc1 ZINC000077160867 494024223 /nfs/dbraw/zinc/02/42/23/494024223.db2.gz CMWQRUYKZIKCCQ-FPOVZHCZSA-N 0 0 364.445 3.418 10 30 FGEERN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H](C)C(C)C ZINC000032940941 494031041 /nfs/dbraw/zinc/03/10/41/494031041.db2.gz QNEDWDOENPKAJX-NSHDSACASA-N 0 0 369.259 3.259 10 30 FGEERN CCc1nc2n(n1)CCC[C@@H]2NCc1ccc(OC)c(OCCCC#N)c1 ZINC000088757351 494258578 /nfs/dbraw/zinc/25/85/78/494258578.db2.gz TVACLHVUZHXDPY-INIZCTEOSA-N 0 0 369.469 3.156 10 30 FGEERN N#CCOc1cccc(CC(=O)N[C@H](Cc2ccccc2)C(F)(F)F)c1 ZINC000089777421 494362181 /nfs/dbraw/zinc/36/21/81/494362181.db2.gz SKBPMJMGSNNSPH-QGZVFWFLSA-N 0 0 362.351 3.421 10 30 FGEERN CCc1ccc([C@H](C)NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 ZINC000078961914 494384180 /nfs/dbraw/zinc/38/41/80/494384180.db2.gz QARIIKZEXVALGZ-AWEZNQCLSA-N 0 0 351.450 3.236 10 30 FGEERN C=CCOc1ccc(/C=C/C(=O)N2CC[C@@H](c3cnn(C)c3)C2)cc1OC ZINC000116117712 494707394 /nfs/dbraw/zinc/70/73/94/494707394.db2.gz RYZDUVKTKJGAAO-DBWMJRBXSA-N 0 0 367.449 3.023 10 30 FGEERN C=CCOc1cccc(CN2CCN([C@@H](C)c3nc(CC)no3)CC2)c1 ZINC000121371983 494725421 /nfs/dbraw/zinc/72/54/21/494725421.db2.gz SBIFKTLNZUQGPF-INIZCTEOSA-N 0 0 356.470 3.076 10 30 FGEERN N#Cc1cccc(Oc2ccc(NC(=O)N[C@@H]3CCc4ncnn4C3)cc2)c1 ZINC000132278817 494850637 /nfs/dbraw/zinc/85/06/37/494850637.db2.gz RTPFIAOYZARRCG-MRXNPFEDSA-N 0 0 374.404 3.079 10 30 FGEERN Cc1cccc(NC(=O)C(=O)N2CCCC[C@H]2c2nccs2)c1C#N ZINC000127075692 494889898 /nfs/dbraw/zinc/88/98/98/494889898.db2.gz KVBKPJHRXQONFS-HNNXBMFYSA-N 0 0 354.435 3.016 10 30 FGEERN N#Cc1cccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(F)(F)F)c1 ZINC000121996397 494905885 /nfs/dbraw/zinc/90/58/85/494905885.db2.gz ZITCZHBWMIJKGV-HNNXBMFYSA-N 0 0 354.353 3.010 10 30 FGEERN C=C(C)COc1cccc(NC(=O)N2CCN(CCOCC)[C@H](C)C2)c1 ZINC000117453824 494921330 /nfs/dbraw/zinc/92/13/30/494921330.db2.gz ZLQXXVJYLDDUCY-QGZVFWFLSA-N 0 0 361.486 3.216 10 30 FGEERN CC(C)c1csc([C@@H]2CCCN(CC(=O)N(CCC#N)CCC#N)C2)n1 ZINC000127652831 494976786 /nfs/dbraw/zinc/97/67/86/494976786.db2.gz OJRMSVJANRZONV-MRXNPFEDSA-N 0 0 373.526 3.102 10 30 FGEERN C=CCN(CC=C)C(=O)c1ccc(NC(=O)N[C@H](C)[C@H]2CCCO2)cc1 ZINC000098027040 495048249 /nfs/dbraw/zinc/04/82/49/495048249.db2.gz MLVOSIJUOKFLKF-CRAIPNDOSA-N 0 0 357.454 3.190 10 30 FGEERN Cc1csc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3C#N)C2)n1 ZINC000122972511 495061554 /nfs/dbraw/zinc/06/15/54/495061554.db2.gz OEIITOLQCOMXFP-LBPRGKRZSA-N 0 0 365.455 3.031 10 30 FGEERN C=CCOc1ccc(C(=O)N2CCC(c3cnn(CC)c3)CC2)cc1OC ZINC000123817208 495191690 /nfs/dbraw/zinc/19/16/90/495191690.db2.gz HYBMFXCERPNXGX-UHFFFAOYSA-N 0 0 369.465 3.496 10 30 FGEERN C=C[C@@H](CC(=O)N[C@H]1CCS(=O)(=O)c2ccccc21)c1ccccc1 ZINC000179431789 495589217 /nfs/dbraw/zinc/58/92/17/495589217.db2.gz JWNYIAVTDLFCOL-YJBOKZPZSA-N 0 0 355.459 3.381 10 30 FGEERN COc1cc(C#N)ccc1OCC(=O)N1CCC[C@@H](c2nc(C)cs2)C1 ZINC000173589109 495601219 /nfs/dbraw/zinc/60/12/19/495601219.db2.gz RYHCTJVVNAUYSM-OAHLLOKOSA-N 0 0 371.462 3.117 10 30 FGEERN C=CCN(CC=C)C(=O)c1ccc(NC(=O)N[C@H]2CCCC[C@H]2CO)cc1 ZINC000176520877 495680687 /nfs/dbraw/zinc/68/06/87/495680687.db2.gz QDFMHFRILLKHKN-HKUYNNGSSA-N 0 0 371.481 3.173 10 30 FGEERN N#Cc1ccc(Cl)c(NC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)c1 ZINC000176544766 495692477 /nfs/dbraw/zinc/69/24/77/495692477.db2.gz RFYAGNTVQOHTBW-UHFFFAOYSA-N 0 0 357.841 3.091 10 30 FGEERN C=CCN(Cc1ccc(Cl)s1)C(=O)N[C@H]1CCCn2ncnc21 ZINC000176601954 495715587 /nfs/dbraw/zinc/71/55/87/495715587.db2.gz KMMKDXZBQGJEFM-LBPRGKRZSA-N 0 0 351.863 3.226 10 30 FGEERN C[C@@H](NC(=O)CNC(=O)c1ccc(C#N)cc1)c1ccc2ccccc2c1 ZINC000171105969 495728082 /nfs/dbraw/zinc/72/80/82/495728082.db2.gz RDTUVVVHXOFFEU-OAHLLOKOSA-N 0 0 357.413 3.319 10 30 FGEERN C=C(C)[C@H](NC(=O)N1CCC[C@@H](C(=O)OC)C1)c1ccc(F)c(F)c1 ZINC000185837403 495744807 /nfs/dbraw/zinc/74/48/07/495744807.db2.gz CZCZATQIQQTQQS-CJNGLKHVSA-N 0 0 352.381 3.177 10 30 FGEERN C[C@@H](NC(=O)N1CCN(c2ccc(C#N)cc2F)CC1)c1cccs1 ZINC000171181838 495757501 /nfs/dbraw/zinc/75/75/01/495757501.db2.gz JNWBWBLXQFWFHT-CYBMUJFWSA-N 0 0 358.442 3.352 10 30 FGEERN C=CCOc1cccc(NC(=O)N2CCC(Nc3cccnn3)CC2)c1 ZINC000151198581 495769705 /nfs/dbraw/zinc/76/97/05/495769705.db2.gz JTWQEULMJKQPHZ-UHFFFAOYSA-N 0 0 353.426 3.150 10 30 FGEERN Cc1cc2cc(NC(=O)N3CCN(c4ccc(C#N)cn4)CC3)ccc2[nH]1 ZINC000171403378 495856943 /nfs/dbraw/zinc/85/69/43/495856943.db2.gz DLFUANIFCAHMAY-UHFFFAOYSA-N 0 0 360.421 3.097 10 30 FGEERN Cc1cccc(NC(=O)C(=O)N[C@H]2CCCc3cc(F)ccc32)c1C#N ZINC000155250980 495891762 /nfs/dbraw/zinc/89/17/62/495891762.db2.gz YSDDNRVFPHVNKK-KRWDZBQOSA-N 0 0 351.381 3.138 10 30 FGEERN FC(F)(F)c1ccc(C#CCN2CCC(Nc3cccnn3)CC2)cc1 ZINC000177126997 495938161 /nfs/dbraw/zinc/93/81/61/495938161.db2.gz KPHBZVVIPIVFEK-UHFFFAOYSA-N 0 0 360.383 3.423 10 30 FGEERN N#CCC[C@@H](NC(=O)N1CCC(Nc2cccnn2)CC1)c1ccccc1 ZINC000160674236 496017564 /nfs/dbraw/zinc/01/75/64/496017564.db2.gz CPVCPVUQLHTDPJ-GOSISDBHSA-N 0 0 364.453 3.108 10 30 FGEERN Cc1cc(C(=O)N2CCC[C@H](n3cncn3)C2)c(C)n1-c1ccc(C#N)cc1 ZINC000171822261 496050991 /nfs/dbraw/zinc/05/09/91/496050991.db2.gz YFBPMURKIYXVJK-IBGZPJMESA-N 0 0 374.448 3.035 10 30 FGEERN CCOC(=O)c1cnn(CCC#N)c1NC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000180850269 496170964 /nfs/dbraw/zinc/17/09/64/496170964.db2.gz GLIFKPNWGQPGHC-GJZGRUSLSA-N 0 0 358.442 3.128 10 30 FGEERN C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CC[C@H](Oc2cccnc2)C1 ZINC000152558590 496187319 /nfs/dbraw/zinc/18/73/19/496187319.db2.gz VDHDVHNWXITLEN-DYVFJYSZSA-N 0 0 370.840 3.087 10 30 FGEERN CC(C)c1nc2c(n1C)CCN(C(=O)Nc1ccccc1O[C@@H](C)C#N)C2 ZINC000184165431 496267277 /nfs/dbraw/zinc/26/72/77/496267277.db2.gz KFZCGIZNBYDACT-AWEZNQCLSA-N 0 0 367.453 3.425 10 30 FGEERN CCc1nccn1[C@H]1CCCN(C(=O)NCc2ccc(C#N)cc2F)C1 ZINC000152936439 496299794 /nfs/dbraw/zinc/29/97/94/496299794.db2.gz ZYIOQQVVQYRYEL-INIZCTEOSA-N 0 0 355.417 3.003 10 30 FGEERN CCc1nccn1[C@H]1CCCN(C(=O)C(C)(C)Oc2ccc(C#N)cc2)C1 ZINC000178112594 496334141 /nfs/dbraw/zinc/33/41/41/496334141.db2.gz NBYAMKDZRKXBRJ-KRWDZBQOSA-N 0 0 366.465 3.338 10 30 FGEERN Cc1c(C#N)cccc1NC(=O)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000178414392 496446287 /nfs/dbraw/zinc/44/62/87/496446287.db2.gz IHMIEOHEECDVAA-QWHCGFSZSA-N 0 0 353.344 3.043 10 30 FGEERN CC(C)c1nnc2n1C[C@@H](NC(=O)N[C@@H](CCC#N)c1ccccc1)CC2 ZINC000181669017 496495863 /nfs/dbraw/zinc/49/58/63/496495863.db2.gz HWMQXLUXTWDOQG-IRXDYDNUSA-N 0 0 366.469 3.061 10 30 FGEERN C=CC[C@H](C(=O)N1CCN([C@H](C)c2nc(CC)no2)CC1)c1ccccc1 ZINC000187915493 496618489 /nfs/dbraw/zinc/61/84/89/496618489.db2.gz WYENBQOJHODIRX-AEFFLSMTSA-N 0 0 368.481 3.197 10 30 FGEERN C=CCN(Cc1cccs1)C(=O)[C@@H](C)N1CCC[C@@H]1c1cnn(C)c1 ZINC000173316544 496641045 /nfs/dbraw/zinc/64/10/45/496641045.db2.gz FHOCGRZRQQHTQD-CRAIPNDOSA-N 0 0 358.511 3.222 10 30 FGEERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccc(Sc2ccccc2C#N)cc1 ZINC000188098523 496682727 /nfs/dbraw/zinc/68/27/27/496682727.db2.gz BTJWLPDQHWOLHK-CQSZACIVSA-N 0 0 365.458 3.060 10 30 FGEERN C=CC1CCN(C(=O)NC[C@H](c2cccs2)N2CCO[C@@H](C)C2)CC1 ZINC000248331492 496979517 /nfs/dbraw/zinc/97/95/17/496979517.db2.gz DYEIVLFCISZDQI-DOTOQJQBSA-N 0 0 363.527 3.118 10 30 FGEERN C=C(C)C[C@@H](C)C(=O)N1CCC[C@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000192157477 497016903 /nfs/dbraw/zinc/01/69/03/497016903.db2.gz RAACXKZQDRNXRL-SJORKVTESA-N 0 0 352.519 3.243 10 30 FGEERN Cc1cc(C)c(C#N)c(N2CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC2)n1 ZINC000192267385 497056346 /nfs/dbraw/zinc/05/63/46/497056346.db2.gz BXAWDYMPVCENBI-QGZVFWFLSA-N 0 0 372.513 3.203 10 30 FGEERN C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N(CC)CC ZINC000226279075 497081745 /nfs/dbraw/zinc/08/17/45/497081745.db2.gz NYVBEEVGDHFJLT-UHFFFAOYSA-N 0 0 358.360 3.401 10 30 FGEERN C=CCC[C@@H](C(=O)N1CCCN(Cc2noc(C)n2)CC1)c1ccccc1 ZINC000189406608 497108544 /nfs/dbraw/zinc/10/85/44/497108544.db2.gz ALHWWUYDPDPGNE-LJQANCHMSA-N 0 0 368.481 3.162 10 30 FGEERN CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CN(C(=O)c3cccc(F)c3C#N)C[C@H]21 ZINC000249278651 497185403 /nfs/dbraw/zinc/18/54/03/497185403.db2.gz NZRYIKQWRKSLQU-XGWLTEMNSA-N 0 0 373.428 3.073 10 30 FGEERN CC(=NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2 ZINC000254293820 497348098 /nfs/dbraw/zinc/34/80/98/497348098.db2.gz MNALUETZEMXSRD-UHFFFAOYSA-N 0 0 374.462 3.415 10 30 FGEERN CC[C@H](C)c1ccc(S(=O)(=O)NN=Cc2cccc(OC)c2O)cc1 ZINC000254749370 497350683 /nfs/dbraw/zinc/35/06/83/497350683.db2.gz PCGOPJGUHXOCJH-ZDUSSCGKSA-N 0 0 362.451 3.227 10 30 FGEERN C[C@H](C#N)Nc1ccc(I)c(Br)c1 ZINC000300910998 497932224 /nfs/dbraw/zinc/93/22/24/497932224.db2.gz RNBNCQJDPHNSTJ-ZCFIWIBFSA-N 0 0 350.985 3.378 10 30 FGEERN CCOC(=O)Cc1cc(C(F)F)c(C#N)cc1I ZINC000575389428 505970394 /nfs/dbraw/zinc/97/03/94/505970394.db2.gz MMNHIVSRHABIKD-UHFFFAOYSA-N 0 0 365.117 3.206 10 30 FGEERN C[C@@H]1CN([C@H](CNc2ncccc2C#N)c2c(F)cccc2F)C[C@@H](C)O1 ZINC000301283855 498038512 /nfs/dbraw/zinc/03/85/12/498038512.db2.gz LDJZVMAXGQBWFD-HBUWYVDXSA-N 0 0 372.419 3.494 10 30 FGEERN Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)o1 ZINC000301618946 498190340 /nfs/dbraw/zinc/19/03/40/498190340.db2.gz LOBNHFKSSDWJPY-UHFFFAOYSA-N 0 0 363.339 3.441 10 30 FGEERN Cn1cc([C@]2(C)CN(c3cc(C#N)c4cc(Cl)ccc4n3)CCO2)cn1 ZINC000301691377 498225655 /nfs/dbraw/zinc/22/56/55/498225655.db2.gz YSVOGDAPLDKVLW-IBGZPJMESA-N 0 0 367.840 3.245 10 30 FGEERN N#Cc1cc(C(F)(F)F)ccc1NC1CCC(N2C(=O)CCC2=O)CC1 ZINC000301862885 498299918 /nfs/dbraw/zinc/29/99/18/498299918.db2.gz UKBOGSUWCCJECT-UHFFFAOYSA-N 0 0 365.355 3.449 10 30 FGEERN N#Cc1cc(Sc2nnnn2C[C@@H]2CCCO2)nc2ccc(Cl)cc12 ZINC000301919316 498327820 /nfs/dbraw/zinc/32/78/20/498327820.db2.gz CWMCFIXQGXEKNV-LBPRGKRZSA-N 0 0 372.841 3.077 10 30 FGEERN CC(C)n1cc([C@H]2OCC[C@@H]2C(=O)NCCc2cn3c(n2)CCCC3)cn1 ZINC000328614244 498875145 /nfs/dbraw/zinc/87/51/45/498875145.db2.gz ACRXRYZONJYWEP-PKOBYXMFSA-N 0 0 371.485 3.274 10 30 FGEERN N#Cc1ccc(C(F)(F)F)nc1NC[C@@H]1CCCO[C@H]1c1cn[nH]c1 ZINC000599177417 506361264 /nfs/dbraw/zinc/36/12/64/506361264.db2.gz TWWPICZWKKHDJA-SMDDNHRTSA-N 0 0 351.332 3.275 10 30 FGEERN N#Cc1ccc(Oc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)cc1 ZINC000584599027 507429652 /nfs/dbraw/zinc/42/96/52/507429652.db2.gz IRNWEUOFHHYFBB-UHFFFAOYSA-N 0 0 359.385 3.371 10 30 FGEERN CN(C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1cc(Cl)ccc1C#N ZINC000156987433 705139749 /nfs/dbraw/zinc/13/97/49/705139749.db2.gz FBPIUYSQPQAJEN-ZDUSSCGKSA-N 0 0 363.845 3.431 10 30 FGEERN C=CCn1c(=S)n(CN2CCO[C@@H]3CCCC[C@H]32)nc1-c1ccco1 ZINC000249698509 713669118 /nfs/dbraw/zinc/66/91/18/713669118.db2.gz CVHZVPMQABQOJU-HUUCEWRRSA-N 0 0 360.483 3.461 10 30 FGEERN N#Cc1ccc(Br)c(CN2CC[C@@H](n3cc(C4CC4)nn3)C2)c1 ZINC000931123332 760784501 /nfs/dbraw/zinc/78/45/01/760784501.db2.gz DSTHIVCTWLPWBC-OAHLLOKOSA-N 0 0 372.270 3.237 10 30 FGEERN C=CCOc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000014783810 203858216 /nfs/dbraw/zinc/85/82/16/203858216.db2.gz VUKZTXZJTYKHCP-UHFFFAOYSA-N 0 0 357.391 3.286 10 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/nfs/dbraw/zinc/52/27/98/204522798.db2.gz HMIAITMIMICAAW-WDZFZDKYSA-N 0 0 352.184 3.339 10 30 FGEERN Cc1c(C(=O)Nc2ccc(C(C)C)cc2)oc2c1C(=NNC(=N)N)CCC2 ZINC000040824823 205082062 /nfs/dbraw/zinc/08/20/62/205082062.db2.gz CQLMHJPSVBVQIN-BUVRLJJBSA-N 0 0 367.453 3.487 10 30 FGEERN Cc1cc(Oc2ncnc(N(CC#N)CC#N)c2[N+](=O)[O-])cc(C)c1Cl ZINC000040618008 205075186 /nfs/dbraw/zinc/07/51/86/205075186.db2.gz MXOXOKUGFBDGBT-UHFFFAOYSA-N 0 0 372.772 3.301 10 30 FGEERN Cc1ncc2c(c1C#N)CCN(CC(=O)Nc1ccc(Cl)cc1F)C2 ZINC000065431164 205349678 /nfs/dbraw/zinc/34/96/78/205349678.db2.gz FTPJRTDEFDXPOS-UHFFFAOYSA-N 0 0 358.804 3.051 10 30 FGEERN O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1N1CCCCC1 ZINC000005898729 493945366 /nfs/dbraw/zinc/94/53/66/493945366.db2.gz RBRYZPCRTDMVGN-SRZZPIQSSA-N 0 0 366.381 3.319 10 30 FGEERN Cc1ccc([C@H](C)NC(=O)C(=O)Nc2cc(C#N)ccc2OC(C)C)o1 ZINC000054844832 494277640 /nfs/dbraw/zinc/27/76/40/494277640.db2.gz PVFUJZNBTNZKKI-ZDUSSCGKSA-N 0 0 355.394 3.063 10 30 FGEERN N#Cc1cc(N)c(OCc2ccccc2)c(I)c1 ZINC000043415094 494295303 /nfs/dbraw/zinc/29/53/03/494295303.db2.gz SBWOCKZWIUTVRU-UHFFFAOYSA-N 0 0 350.159 3.324 10 30 FGEERN CC(=O)N[C@@H]1CCCN(C(=O)Nc2cccc(C#Cc3ccccc3)c2)C1 ZINC000079650125 494501311 /nfs/dbraw/zinc/50/13/11/494501311.db2.gz RVXXSAAOGBLJQS-OAQYLSRUSA-N 0 0 361.445 3.219 10 30 FGEERN C[C@]12C[C@@H](O)[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000067665054 494603670 /nfs/dbraw/zinc/60/36/70/494603670.db2.gz RJTDWMKVQUPGSY-SEFIWCLXSA-N 0 0 356.462 3.341 10 30 FGEERN Cc1ccccc1C(=O)N[C@@H](C(=O)N[C@H](C)c1ccc(C#N)cc1)C(C)C ZINC000026112607 494801907 /nfs/dbraw/zinc/80/19/07/494801907.db2.gz CDNXGDOCKZZIEQ-OXQOHEQNSA-N 0 0 363.461 3.499 10 30 FGEERN CCc1ncc([C@H](C#Cc2ccc(OC)cc2)N(C)Cc2cnccn2)cn1 ZINC000096164643 495005645 /nfs/dbraw/zinc/00/56/45/495005645.db2.gz AYDDUSRNGKQPKQ-NRFANRHFSA-N 0 0 373.460 3.062 10 30 FGEERN CN(C)C(=O)[C@H]1CCCN1C(=O)Nc1cccc(C#Cc2ccccc2)c1 ZINC000118798778 495037542 /nfs/dbraw/zinc/03/75/42/495037542.db2.gz KIPHYFPIZDAASX-HXUWFJFHSA-N 0 0 361.445 3.171 10 30 FGEERN CC(=O)C1=CC[C@@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C ZINC000097978586 495046491 /nfs/dbraw/zinc/04/64/91/495046491.db2.gz XFTWQKLXXOBFBZ-VPDPSNNJSA-N 0 0 362.416 3.431 10 30 FGEERN CCO[C@@H]1C[C@H](N(C)C(=O)C(=O)Nc2cc(C#N)ccc2C)C12CCCC2 ZINC000119088680 495090130 /nfs/dbraw/zinc/09/01/30/495090130.db2.gz NKHNBXFSEGRPRA-ZWKOTPCHSA-N 0 0 369.465 3.001 10 30 FGEERN C=C[C@H](CC(=O)N1CCN(Cc2c(C)nn(C)c2C)CC1)c1ccccc1 ZINC000134859391 495211615 /nfs/dbraw/zinc/21/16/15/495211615.db2.gz QYQIHAYJUOAUKG-LJQANCHMSA-N 0 0 366.509 3.041 10 30 FGEERN C=CCNc1ncc(C(=O)N[C@@H](C)c2cccc(-n3ccnc3)c2)s1 ZINC000136310565 495371143 /nfs/dbraw/zinc/37/11/43/495371143.db2.gz GXCQESVFFHQEPC-ZDUSSCGKSA-N 0 0 353.451 3.418 10 30 FGEERN N#Cc1ccc(OC2CN(C(=O)[C@@H]3SCCc4sccc43)C2)cc1 ZINC000130446560 495393439 /nfs/dbraw/zinc/39/34/39/495393439.db2.gz QMCQZBJZOBXBFQ-QGZVFWFLSA-N 0 0 356.472 3.240 10 30 FGEERN Cc1nc(NC(=O)[C@@H](Cc2ccccc2)N(C)C)sc1SCC#N ZINC000106458857 495458165 /nfs/dbraw/zinc/45/81/65/495458165.db2.gz GHJMXEOTCRBSEM-CQSZACIVSA-N 0 0 360.508 3.179 10 30 FGEERN CC(C)[C@H](O)CC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000158824199 495596356 /nfs/dbraw/zinc/59/63/56/495596356.db2.gz SPZZCPMEUXIRRH-VQTJNVASSA-N 0 0 352.434 3.353 10 30 FGEERN Cc1cccc(NC(=O)C(=O)N[C@@H]2CCCc3cc(F)ccc32)c1C#N ZINC000155250866 495891899 /nfs/dbraw/zinc/89/18/99/495891899.db2.gz YSDDNRVFPHVNKK-QGZVFWFLSA-N 0 0 351.381 3.138 10 30 FGEERN Cc1cnn([C@@H]2CCCN(CC(=O)Nc3sc(C)c(C)c3C#N)C2)c1 ZINC000177142626 495945695 /nfs/dbraw/zinc/94/56/95/495945695.db2.gz XPROCJZBLISHAQ-OAHLLOKOSA-N 0 0 357.483 3.017 10 30 FGEERN Cc1nccn1C[C@@H]1CCCN1C(=O)CCCCOc1cccc(C#N)c1 ZINC000177176029 495961075 /nfs/dbraw/zinc/96/10/75/495961075.db2.gz CJTIEGUFYNIXRE-IBGZPJMESA-N 0 0 366.465 3.304 10 30 FGEERN Cc1ccc(C#N)cc1NC(=O)N1CCN(c2nc3ccccc3o2)CC1 ZINC000172478364 496312173 /nfs/dbraw/zinc/31/21/73/496312173.db2.gz UYSCWSGHYDHMQQ-UHFFFAOYSA-N 0 0 361.405 3.362 10 30 FGEERN C[C@H](COCc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1C#N ZINC000178817773 496583461 /nfs/dbraw/zinc/58/34/61/496583461.db2.gz XCFUHCBDSYUDBJ-CYBMUJFWSA-N 0 0 364.854 3.095 10 30 FGEERN N#Cc1ccc(NC(=O)C(=O)N[C@H]2CCc3cc(Cl)ccc32)c(F)c1 ZINC000178848043 496592757 /nfs/dbraw/zinc/59/27/57/496592757.db2.gz YHXBFAUCFUTNHU-HNNXBMFYSA-N 0 0 357.772 3.093 10 30 FGEERN C=C(C)COc1cc(CN[C@@H]2CCCn3nc(COC)nc32)ccc1OC ZINC000153956098 496635040 /nfs/dbraw/zinc/63/50/40/496635040.db2.gz GUXGERHFGGTKCY-MRXNPFEDSA-N 0 0 372.469 3.013 10 30 FGEERN C=CCSCCNC(=O)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000179005639 496642483 /nfs/dbraw/zinc/64/24/83/496642483.db2.gz JGCOJCDIVWSGOW-CABCVRRESA-N 0 0 374.428 3.442 10 30 FGEERN C#CCOc1ccccc1NC(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000188074079 496672918 /nfs/dbraw/zinc/67/29/18/496672918.db2.gz QOTDRKKBRYLVLT-RDTXWAMCSA-N 0 0 372.371 3.317 10 30 FGEERN N#Cc1ccc(Br)c(CN2CCO[C@@H](c3nccs3)C2)c1 ZINC000191788926 496889242 /nfs/dbraw/zinc/88/92/42/496889242.db2.gz SGLRCZMMIOTDTN-CQSZACIVSA-N 0 0 364.268 3.351 10 30 FGEERN C=C(C)CN(CC)C(=O)NC[C@H](c1cccs1)N1CCO[C@@H](C)C1 ZINC000248345169 496982156 /nfs/dbraw/zinc/98/21/56/496982156.db2.gz MMDFFZBGANBVAP-JKSUJKDBSA-N 0 0 351.516 3.118 10 30 FGEERN CCn1cc([C@H]2CN(C(=O)N[C@@H](CCC#N)c3ccccc3)CCO2)cn1 ZINC000189639003 497191562 /nfs/dbraw/zinc/19/15/62/497191562.db2.gz CSRQRVYACAABQD-RBUKOAKNSA-N 0 0 367.453 3.031 10 30 FGEERN COc1ccc(C(C)=NNS(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000254403911 497348181 /nfs/dbraw/zinc/34/81/81/497348181.db2.gz RMMUDVAACVJQAB-UHFFFAOYSA-N 0 0 368.842 3.060 10 30 FGEERN COc1ccc(C=Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1O ZINC000257354667 497406499 /nfs/dbraw/zinc/40/64/99/497406499.db2.gz ZCQNYFGDUGBYJN-UHFFFAOYSA-N 0 0 374.462 3.326 10 30 FGEERN C[N@H+](CC(=O)[O-])[C@H]1CCCN(c2c(C#N)cnc3ccc(Cl)cc32)CC1 ZINC000263545340 497798808 /nfs/dbraw/zinc/79/88/08/497798808.db2.gz GMYCZZOSGMIAPR-HNNXBMFYSA-N 0 0 372.856 3.135 10 30 FGEERN C[C@H](C#N)Nc1cc(I)ccc1Br ZINC000300967232 497931625 /nfs/dbraw/zinc/93/16/25/497931625.db2.gz OUYPFHBZUGHDQX-ZCFIWIBFSA-N 0 0 350.985 3.378 10 30 FGEERN C[C@@H]1CN([C@@H](CNc2ncccc2C#N)c2c(F)cccc2F)C[C@@H](C)O1 ZINC000301283857 498038258 /nfs/dbraw/zinc/03/82/58/498038258.db2.gz LDJZVMAXGQBWFD-LBTNJELSSA-N 0 0 372.419 3.494 10 30 FGEERN CCOC(=O)c1c(I)cc(C(F)(F)F)cc1C#N ZINC000575392247 505971103 /nfs/dbraw/zinc/97/11/03/505971103.db2.gz FULIELLPTFHOPL-UHFFFAOYSA-N 0 0 369.080 3.358 10 30 FGEERN CSc1cc2c(cc1[NH+]=C([O-])N1CCC[C@@H]1Cn1ccnc1)OCCO2 ZINC000330338440 498109889 /nfs/dbraw/zinc/10/98/89/498109889.db2.gz VKINEBAVXPSFLO-CYBMUJFWSA-N 0 0 374.466 3.086 10 30 FGEERN N#Cc1cc(Nc2ncc([N+](=O)[O-])cc2Cl)ccc1N1CCC(O)CC1 ZINC000301467812 498122237 /nfs/dbraw/zinc/12/22/37/498122237.db2.gz MRAGCPKBJJXYRU-UHFFFAOYSA-N 0 0 373.800 3.220 10 30 FGEERN COCc1nc2n(n1)CCC[C@H]2Nc1cc(C#N)c2cc(Cl)ccc2n1 ZINC000301645919 498204382 /nfs/dbraw/zinc/20/43/82/498204382.db2.gz HUOUIXCOSVOUPR-OAHLLOKOSA-N 0 0 368.828 3.445 10 30 FGEERN CCc1nnc([C@H]2CN(c3cc(C#N)c4cc(Cl)ccc4n3)CCO2)[nH]1 ZINC000301965424 498346715 /nfs/dbraw/zinc/34/67/15/498346715.db2.gz USQPSIOBULJILE-OAHLLOKOSA-N 0 0 368.828 3.018 10 30 FGEERN Cc1cn(CC(=O)NC[C@H]2CCn3ncc(C(N)=O)c3C2)c2ccccc12 ZINC000328602942 498872161 /nfs/dbraw/zinc/87/21/61/498872161.db2.gz DGTQURJUZFMUHX-AWEZNQCLSA-N 0 0 365.437 3.249 10 30 FGEERN CC(C)c1noc([C@H](NC(=O)[C@H]2CC23CCOCC3)C2CCOCC2)n1 ZINC000328609587 498874655 /nfs/dbraw/zinc/87/46/55/498874655.db2.gz FCEVZSLOPGVERK-HUUCEWRRSA-N 0 0 363.458 3.434 10 30 FGEERN Cc1cncc(NC(=O)N2CCC3(C[C@@H]3N(C)Cc3nccs3)CC2)c1 ZINC000328624272 498880047 /nfs/dbraw/zinc/88/00/47/498880047.db2.gz CJNYWLMBEHOAQD-INIZCTEOSA-N 0 0 371.510 3.379 10 30 FGEERN COc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(C#N)c4[nH]ccc43)C2)cc1 ZINC000584592439 507429790 /nfs/dbraw/zinc/42/97/90/507429790.db2.gz GDCNROAVHJOBSF-QGZVFWFLSA-N 0 0 374.444 3.447 10 30 FGEERN COc1ccc(C2=NC(C)(C)C[C@]23C=C(OC)C(=O)C=C3OC)cc1OC ZINC000584660841 507435956 /nfs/dbraw/zinc/43/59/56/507435956.db2.gz BBQCIAUDCSDTCW-NRFANRHFSA-N 0 0 371.433 3.305 10 30 FGEERN COc1ccc(C2=NC(C)(C)C[C@@]23C=CC(=O)C(OC)=C3OC)cc1OC ZINC000584660830 507436191 /nfs/dbraw/zinc/43/61/91/507436191.db2.gz APLNASUXONLABB-NRFANRHFSA-N 0 0 371.433 3.305 10 30 FGEERN C=C(C)COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000026370426 695683184 /nfs/dbraw/zinc/68/31/84/695683184.db2.gz FTCGMJSKLNPDHX-AWEZNQCLSA-N 0 0 354.790 3.122 10 30 FGEERN C=C(Br)CNC(=O)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000073895331 695974741 /nfs/dbraw/zinc/97/47/41/695974741.db2.gz LIQYPRSEONLKDW-HUUCEWRRSA-N 0 0 353.260 3.193 10 30 FGEERN N#CCCN(CC1CC1)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000103459886 700485747 /nfs/dbraw/zinc/48/57/47/700485747.db2.gz LGMRXXPDOQUNLC-UHFFFAOYSA-N 0 0 352.221 3.173 10 30 FGEERN CC1=C[C@H](S(=O)(=O)c2ccccc2)[C@@H](COc2ccccc2)CC1=O ZINC000196617945 713560856 /nfs/dbraw/zinc/56/08/56/713560856.db2.gz HPPKYPNLGRGFRL-UZLBHIALSA-N 0 0 356.443 3.443 10 30 FGEERN Cc1c(Cl)cnc(N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c1C#N ZINC000886079323 739215392 /nfs/dbraw/zinc/21/53/92/739215392.db2.gz GGWUNURMXAXNED-RDJZCZTQSA-N 0 0 357.845 3.464 10 30 FGEERN COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)[C@@H](O)C2 ZINC000095099549 291070808 /nfs/dbraw/zinc/07/08/08/291070808.db2.gz QEQFJQHKUGWUJK-YOCVDRLZSA-N 0 0 370.401 3.077 10 30 biogenic,in-vitro FGEERN O=S(=O)(OCCCF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100488248 209214960 /nfs/dbraw/zinc/21/49/60/209214960.db2.gz ZRUYMVJXOCJETF-UHFFFAOYSA-N 0 0 360.169 3.118 10 30 FGEERN COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1O ZINC000100037988 209207755 /nfs/dbraw/zinc/20/77/55/209207755.db2.gz BEVQFNVCAOSFTE-XSFVSMFZSA-N 0 0 374.462 3.326 10 30 FGEERN C=CCNC(=O)c1ccc(-n2nc(-c3nnc(C)o3)cc2C(C)C)cc1 ZINC000022670369 206748489 /nfs/dbraw/zinc/74/84/89/206748489.db2.gz MOPFFQPUJMMCHN-UHFFFAOYSA-N 0 0 351.410 3.270 10 30 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CCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H](C)c1ccc(CC)cc1 ZINC000141272803 495504107 /nfs/dbraw/zinc/50/41/07/495504107.db2.gz GNMJVQOZUQUAPO-AWEZNQCLSA-N 0 0 365.433 3.335 10 30 FGEERN CCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@H](C)c1ccc(F)c(F)c1 ZINC000141357114 495505584 /nfs/dbraw/zinc/50/55/84/495505584.db2.gz AZNDMUGEOPXFOP-LLVKDONJSA-N 0 0 373.359 3.051 10 30 FGEERN N#CCc1ccc(NC(=O)N2CCCC[C@@H]2c2nnc3n2CCCC3)cc1 ZINC000179511461 495622457 /nfs/dbraw/zinc/62/24/57/495622457.db2.gz QNHCKBDHBBOXGE-QGZVFWFLSA-N 0 0 364.453 3.440 10 30 FGEERN N#Cc1ccccc1-c1ccc(CNC(=O)N[C@H]2CCCn3ncnc32)cc1 ZINC000179710949 495700801 /nfs/dbraw/zinc/70/08/01/495700801.db2.gz UFKDIDQBUZKSBM-IBGZPJMESA-N 0 0 372.432 3.151 10 30 FGEERN C[C@H](C#N)Oc1ccccc1NC(=O)N1CCC(c2ccnn2C)CC1 ZINC000180091240 495854749 /nfs/dbraw/zinc/85/47/49/495854749.db2.gz WOVKIUJJSKNLSK-CQSZACIVSA-N 0 0 353.426 3.122 10 30 FGEERN C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@@H]1Cn1ccnc1C ZINC000177068960 495910262 /nfs/dbraw/zinc/91/02/62/495910262.db2.gz MZDKWNPMUBHXBQ-MRXNPFEDSA-N 0 0 356.401 3.039 10 30 FGEERN N#Cc1ccc(OCc2cccc(C(=O)N[C@H]3CCCC[C@H]3O)c2)cc1 ZINC000151858347 495971694 /nfs/dbraw/zinc/97/16/94/495971694.db2.gz WHNLOGIITOKRIX-VQTJNVASSA-N 0 0 350.418 3.171 10 30 FGEERN C[C@H](NC(=O)c1ccco1)C(=O)Nc1nc(-c2cccc(C#N)c2)cs1 ZINC000161074808 496098106 /nfs/dbraw/zinc/09/81/06/496098106.db2.gz YTNDVUIXMARNGF-NSHDSACASA-N 0 0 366.402 3.032 10 30 FGEERN N#Cc1ccc(OCCNC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000174851860 496134588 /nfs/dbraw/zinc/13/45/88/496134588.db2.gz YUTZYEUOORNMGO-KGLIPLIRSA-N 0 0 355.360 3.357 10 30 FGEERN N#CCOc1ccccc1C(=O)N1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000174855386 496135089 /nfs/dbraw/zinc/13/50/89/496135089.db2.gz OFOGDWMCDVIRHJ-MJGOQNOKSA-N 0 0 350.418 3.317 10 30 FGEERN Cc1nc(CN2CCCN(C(=O)Nc3cc(C#N)ccc3C)CC2)cs1 ZINC000172152007 496186703 /nfs/dbraw/zinc/18/67/03/496186703.db2.gz FEGJNDPDIHLDGM-UHFFFAOYSA-N 0 0 369.494 3.371 10 30 FGEERN C[C@@H](NC(=O)Nc1cnn(-c2ncccc2C#N)c1)c1ccc(F)c(F)c1 ZINC000184584508 496450986 /nfs/dbraw/zinc/45/09/86/496450986.db2.gz ZRNGVOAZHBBMBM-LLVKDONJSA-N 0 0 368.347 3.300 10 30 FGEERN CNC(=O)[C@H](NC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1)C(C)C ZINC000178931202 496620241 /nfs/dbraw/zinc/62/02/41/496620241.db2.gz ABIBKJIPYSMPSA-GOSISDBHSA-N 0 0 366.421 3.243 10 30 FGEERN C=C(C)COc1cc(CN[C@H]2CCCn3nc(COC)nc32)ccc1OC ZINC000153956209 496634940 /nfs/dbraw/zinc/63/49/40/496634940.db2.gz GUXGERHFGGTKCY-INIZCTEOSA-N 0 0 372.469 3.013 10 30 FGEERN Cc1ccc(C#N)cc1NC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 ZINC000179203713 496710253 /nfs/dbraw/zinc/71/02/53/496710253.db2.gz HMBHMKRKTSEGNU-QFBILLFUSA-N 0 0 351.381 3.164 10 30 FGEERN C=CCC1(C(=O)N2CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC2)CCC1 ZINC000191584671 496822063 /nfs/dbraw/zinc/82/20/63/496822063.db2.gz VEOBKQLXTLTSGW-QGZVFWFLSA-N 0 0 364.530 3.387 10 30 FGEERN N#Cc1cccc(OCCN2CCCC[C@H]2c2nnc3n2CCCC3)c1 ZINC000195511526 496947646 /nfs/dbraw/zinc/94/76/46/496947646.db2.gz PICFAVGWEBJWHR-SFHVURJKSA-N 0 0 351.454 3.092 10 30 FGEERN C=CC[C@H](C(=O)N1CCC(N(C)c2cccnn2)CC1)c1ccccc1 ZINC000189212981 497047378 /nfs/dbraw/zinc/04/73/78/497047378.db2.gz ZUMMYJNBDCAJCO-IBGZPJMESA-N 0 0 350.466 3.264 10 30 FGEERN CCn1cc([C@H]2CN(c3c(C#N)cnc4c(F)cc(F)cc43)CCO2)cn1 ZINC000189613164 497182642 /nfs/dbraw/zinc/18/26/42/497182642.db2.gz XMOFPWLCKARTLU-QGZVFWFLSA-N 0 0 369.375 3.179 10 30 FGEERN O=S(=O)(NN=C(c1ccccc1)c1ccccn1)c1ccc(Cl)cc1 ZINC000254305481 497348171 /nfs/dbraw/zinc/34/81/71/497348171.db2.gz JUQLWCFWSCRQRC-UHFFFAOYSA-N 0 0 371.849 3.466 10 30 FGEERN C=CCOc1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)c3ccccc32)c1 ZINC000193612049 497426830 /nfs/dbraw/zinc/42/68/30/497426830.db2.gz KMVHKBZQFOVYOM-QGZVFWFLSA-N 0 0 372.446 3.292 10 30 FGEERN CCO[C@H]1C[C@@H](N(C)C(=O)C(=O)Nc2cccc(C#N)c2C)C12CCCC2 ZINC000190823536 497614103 /nfs/dbraw/zinc/61/41/03/497614103.db2.gz WTACIJNADMSRTJ-MSOLQXFVSA-N 0 0 369.465 3.001 10 30 FGEERN CCOC(=O)Cc1cc(I)cc(C(F)F)c1C#N ZINC000575389156 505970431 /nfs/dbraw/zinc/97/04/31/505970431.db2.gz 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ZINC000250081607 713670410 /nfs/dbraw/zinc/67/04/10/713670410.db2.gz IJQDKYHSIYPWAK-QMTMVMCOSA-N 0 0 352.475 3.016 10 30 FGEERN O=C(Oc1ccc(OCC[C@@H]2CO2)cc1)c1ccc(OCC[C@@H]2CO2)cc1 ZINC000000851033 219330601 /nfs/dbraw/zinc/33/06/01/219330601.db2.gz PEUDQALZZZOUAG-WOJBJXKFSA-N 0 0 370.401 3.241 10 30 FGEERN O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc3ccccc32)cc1)NO ZINC000013493380 220069408 /nfs/dbraw/zinc/06/94/08/220069408.db2.gz ISHCSRKCMDQJLZ-JLHYYAGUSA-N 0 0 368.414 3.159 10 30 FGEERN CCN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N\c1ccc(O)cc1 ZINC000016935915 220196587 /nfs/dbraw/zinc/19/65/87/220196587.db2.gz LKTXXQDORCDPTL-OHBWFZAWSA-N 0 0 356.403 3.427 10 30 FGEERN CN(Cc1ccccc1C#N)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095074873 221843327 /nfs/dbraw/zinc/84/33/27/221843327.db2.gz SOJFPVVWVUPPTD-QGZVFWFLSA-N 0 0 357.454 3.306 10 30 FGEERN COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H](C)C#N)cc1 ZINC000068925522 493896335 /nfs/dbraw/zinc/89/63/35/493896335.db2.gz NDRWVRLNNBKILS-OAHLLOKOSA-N 0 0 360.417 3.249 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/nfs/dbraw/zinc/88/87/51/494888751.db2.gz PWJJJNGZQFZUEA-FZKQIMNGSA-N 0 0 365.380 3.319 10 30 FGEERN C#Cc1cccc(NC(=O)N2CCCN(Cc3cnn(CCC)c3)CC2)c1 ZINC000121925839 494891852 /nfs/dbraw/zinc/89/18/52/494891852.db2.gz FYVLRQOTYVYKHX-UHFFFAOYSA-N 0 0 365.481 3.014 10 30 FGEERN Cc1cnn([C@H]2CCCN(C(=O)CSCc3ccc(C#N)cc3)C2)c1 ZINC000109680854 494906961 /nfs/dbraw/zinc/90/69/61/494906961.db2.gz HUKBSTJWPZNFKF-SFHVURJKSA-N 0 0 354.479 3.160 10 30 FGEERN C=CC1CCN(C(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)CC1 ZINC000110364886 494973640 /nfs/dbraw/zinc/97/36/40/494973640.db2.gz GQVSHTPKFOKFRU-QGZVFWFLSA-N 0 0 350.409 3.144 10 30 FGEERN Cc1ccc2oc(N3CCN(C(=O)c4sccc4C#N)CC3)nc2c1 ZINC000112264580 495163831 /nfs/dbraw/zinc/16/38/31/495163831.db2.gz ZKQMNCWAMWDONX-UHFFFAOYSA-N 0 0 352.419 3.032 10 30 FGEERN Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)NCc1ccc(C#N)cc1F ZINC000114596522 495396503 /nfs/dbraw/zinc/39/65/03/495396503.db2.gz XDRMQRFGOKZREN-KRWDZBQOSA-N 0 0 355.417 3.094 10 30 FGEERN C=CCn1c(C)cc(C(=O)CN2CCc3c(nc(C(C)C)n3C)C2)c1C ZINC000106861022 495501737 /nfs/dbraw/zinc/50/17/37/495501737.db2.gz RJYPYSRDCSETHK-UHFFFAOYSA-N 0 0 354.498 3.389 10 30 FGEERN C[C@@H](NC(=O)N1CCC(C#N)CC1)[C@@H](OC1CCOCC1)c1ccccc1 ZINC000125900339 495516111 /nfs/dbraw/zinc/51/61/11/495516111.db2.gz VKJFENXGXWJAKG-OXQOHEQNSA-N 0 0 371.481 3.257 10 30 FGEERN CCc1nccn1[C@@H]1CCCN(Cc2nnc(-c3ccc(C#N)cc3)o2)C1 ZINC000173698482 495653458 /nfs/dbraw/zinc/65/34/58/495653458.db2.gz SFKBNLGAECXXNH-QGZVFWFLSA-N 0 0 362.437 3.204 10 30 FGEERN C=CCN(Cc1ccccc1)C(=O)N[C@@H]1C[C@@H](OCC)C12CCOCC2 ZINC000185695342 495683743 /nfs/dbraw/zinc/68/37/43/495683743.db2.gz KGMZAIPZVPILMI-RTBURBONSA-N 0 0 358.482 3.358 10 30 FGEERN C[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000173794824 495696933 /nfs/dbraw/zinc/69/69/33/495696933.db2.gz CYGVXDRKKDBNMH-CYBMUJFWSA-N 0 0 364.854 3.095 10 30 FGEERN Cc1ccc([C@@H](C)NS(=O)(=O)c2cc(Br)cc(C#N)c2)o1 ZINC000155085496 495830258 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