smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOCc1cc(COCC#C)c(COCC#C)cc1COCC#C ZINC000003843454 539373622 /nfs/dbraw/zinc/37/36/22/539373622.db2.gz IFLMUKHHHYJNAM-UHFFFAOYSA-N 0 0 350.414 2.286 40 30 FEEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H]3CCOC3)CCCCC2)cn1 ZINC000012219573 539550533 /nfs/dbraw/zinc/55/05/33/539550533.db2.gz XHRXUJKFELMIIQ-KRWDZBQOSA-N 0 0 355.438 2.247 40 30 FEEBRN COCc1nn2c(nnc(C#N)c2N)c1-c1ccc(Br)cc1 ZINC000020636154 539676923 /nfs/dbraw/zinc/67/69/23/539676923.db2.gz VPGPPGXSWXQIJM-UHFFFAOYSA-N 0 0 359.187 2.154 40 30 FEEBRN CN(C)c1ccc(C=NNC(=N)NN=Cc2ccc(N(C)C)cc2)cc1 ZINC000005333984 204203148 /nfs/dbraw/zinc/20/31/48/204203148.db2.gz DBTHUYFRHDODRL-JFMUQQRKSA-N 0 0 351.458 2.301 40 30 FEEBRN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N=C(NN=Cc2ccco2)S1 ZINC000005769538 204224285 /nfs/dbraw/zinc/22/42/85/204224285.db2.gz IOVLFZXNEIGECK-ODGFMFMFSA-N 0 0 360.370 2.369 40 30 FEEBRN C[C@@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3ccc(F)cc3)NC2)[C@@H]1C ZINC000022607962 204782159 /nfs/dbraw/zinc/78/21/59/204782159.db2.gz CBRVECYDAHLVGN-IOASZLSFSA-N 0 0 368.478 2.105 40 30 FEEBRN COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Br)c1O ZINC000013914418 205104093 /nfs/dbraw/zinc/10/40/93/205104093.db2.gz FSQQUWQTNIQMBQ-LBPRGKRZSA-N 0 0 355.188 2.380 40 30 FEEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300699 205955352 /nfs/dbraw/zinc/95/53/52/205955352.db2.gz UMXBNQAFWFFVOQ-LTUGMUNRSA-N 0 0 356.444 2.083 40 30 FEEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C ZINC000101312012 205957537 /nfs/dbraw/zinc/95/75/37/205957537.db2.gz SSCTXESVJNZKCE-BKJYESAMSA-N 0 0 352.481 2.397 40 30 FEEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C ZINC000101316698 205957576 /nfs/dbraw/zinc/95/75/76/205957576.db2.gz GCPMYUYAAISWPX-LKGOISKRSA-N 0 0 352.481 2.431 40 30 FEEBRN Cc1cc([N+](=O)[O-])c(-c2ccc(C=NNC(N)=N[N+](=O)[O-])o2)cc1Cl ZINC000050446600 206103964 /nfs/dbraw/zinc/10/39/64/206103964.db2.gz FUQYGOOJVDOUBY-SOFYXZRVSA-N 0 0 366.721 2.247 40 30 FEEBRN C#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3ccccc3)CC2)cs1 ZINC000225470561 206118865 /nfs/dbraw/zinc/11/88/65/206118865.db2.gz MTQLICJPBZKAJX-UHFFFAOYSA-N 0 0 369.490 2.332 40 30 biogenic,in-vitro FEEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O ZINC000218188752 206368961 /nfs/dbraw/zinc/36/89/61/206368961.db2.gz VMZGUXZAYLUGGS-OBJOEFQTSA-N 0 0 372.240 2.033 40 30 FEEBRN CN1CC(=O)N(c2ccccc2)C[C@]12CCN(C(=O)c1cccc(C#N)c1)C2 ZINC000096237727 132223367 /nfs/dbraw/zinc/22/33/67/132223367.db2.gz KEXWANPMFQMNNA-JOCHJYFZSA-N 0 0 374.444 2.122 40 30 FEEBRN C=CCc1c(COC)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O ZINC000022448662 132374005 /nfs/dbraw/zinc/37/40/05/132374005.db2.gz YVIZKJPSHCMJGR-UHFFFAOYSA-N 0 0 358.417 2.111 40 30 FEEBRN Cc1cc(C)cc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309367 543026607 /nfs/dbraw/zinc/02/66/07/543026607.db2.gz LAZWDEVEKZVHPI-YTRIFDNDSA-N 0 0 364.492 2.315 40 30 FEEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101301132 543026704 /nfs/dbraw/zinc/02/67/04/543026704.db2.gz PDXHWEYEOZMVCB-AZNAFKMUSA-N 0 0 358.872 2.351 40 30 FEEBRN COc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccccc1C#N ZINC000113834626 543497167 /nfs/dbraw/zinc/49/71/67/543497167.db2.gz UCKQRGYWAMTWIK-OVCLIPMQSA-N 0 0 365.414 2.491 40 30 FEEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OC ZINC000408901242 263505152 /nfs/dbraw/zinc/50/51/52/263505152.db2.gz CMUUSZMISAHBDH-GXDHUFHOSA-N 0 0 372.446 2.245 40 30 FEEBRN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000409049921 263520524 /nfs/dbraw/zinc/52/05/24/263520524.db2.gz RJFVQYRIAOGUJY-UHFFFAOYSA-N 0 0 357.218 2.473 40 30 FEEBRN CCc1nc(CNC(=O)N2CCN(c3ncccc3C#N)CC2)cs1 ZINC000107754198 325634449 /nfs/dbraw/zinc/63/44/49/325634449.db2.gz CIKFQVLQFTZOAI-UHFFFAOYSA-N 0 0 356.455 2.004 40 30 FEEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000032504692 519905340 /nfs/dbraw/zinc/90/53/40/519905340.db2.gz CKAKRWCZBZAMKP-YTRIFDNDSA-N 0 0 366.508 2.474 40 30 FEEBRN COC(=O)COc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1 ZINC000020195734 523219499 /nfs/dbraw/zinc/21/94/99/523219499.db2.gz HVIVQJCUKQFWEA-RGVLZGJSSA-N 0 0 358.394 2.379 40 30 FEEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)ccc1O ZINC000254380364 549700376 /nfs/dbraw/zinc/70/03/76/549700376.db2.gz AXUGHPITUOMWNG-UHFFFAOYSA-N 0 0 360.167 2.452 40 30 FEEBRN CCOC(=O)C(=CNCCS)C(=O)c1cc(F)c(F)c(F)c1F ZINC000255190251 549704377 /nfs/dbraw/zinc/70/43/77/549704377.db2.gz VXDHUTDXKFJDNC-VURMDHGXSA-N 0 0 351.321 2.392 40 30 FEEBRN C=CCNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 ZINC000408588511 558687671 /nfs/dbraw/zinc/68/76/71/558687671.db2.gz GMBPXIXTYVGLIF-AWEZNQCLSA-N 0 0 366.483 2.367 40 30 FEEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2ccccc2F)C(=O)NC1=S ZINC000408967836 570705096 /nfs/dbraw/zinc/70/50/96/570705096.db2.gz XNRISKZZHSLXLH-ACCUITESSA-N 0 0 355.394 2.429 40 30 FEEBRN CCN1C(=O)C(=Cc2cc(Br)ccc2OCC#N)NC1=S ZINC000409005939 570711475 /nfs/dbraw/zinc/71/14/75/570711475.db2.gz HJRIBMKDZAUBFX-FLIBITNWSA-N 0 0 366.240 2.429 40 30 FEEBRN C=CCN1C(=O)N/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000409129026 570730179 /nfs/dbraw/zinc/73/01/79/570730179.db2.gz QJANWINPPQRBFX-GXDHUFHOSA-N 0 0 357.410 2.383 40 30 FEEBRN C=CCNC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000006295773 539425221 /nfs/dbraw/zinc/42/52/21/539425221.db2.gz LLUOWYIXORXLLR-UHFFFAOYSA-N 0 0 358.463 2.400 40 30 FEEBRN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000016741064 539636529 /nfs/dbraw/zinc/63/65/29/539636529.db2.gz GRNAJNAVFGVJJQ-QDASYUEBSA-N 0 0 366.508 2.126 40 30 FEEBRN COC(=O)c1nc(=S)[nH]c(C(=O)OC)c1C(=O)C=Cc1ccccc1 ZINC000016941515 539637528 /nfs/dbraw/zinc/63/75/28/539637528.db2.gz ZUCITBSZCUEOLI-CMDGGOBGSA-N 0 0 358.375 2.235 40 30 FEEBRN C#CCOc1c(Br)cc(C(=S)N2CCOCC2)cc1OC ZINC000033864216 539975901 /nfs/dbraw/zinc/97/59/01/539975901.db2.gz DQTODECROHWUNW-UHFFFAOYSA-N 0 0 370.268 2.477 40 30 FEEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000020007579 203863775 /nfs/dbraw/zinc/86/37/75/203863775.db2.gz QEOKXKQKOFGVGW-QGZVFWFLSA-N 0 0 362.426 2.018 40 30 FEEBRN N#Cc1c2[nH]c(=O)[nH]c(=O)c2sc1SCc1nc2ccccc2[nH]1 ZINC000004945741 204179458 /nfs/dbraw/zinc/17/94/58/204179458.db2.gz JDPFOBAYJOJTNT-UHFFFAOYSA-N 0 0 355.404 2.318 40 30 FEEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1)OC ZINC000005445590 206195582 /nfs/dbraw/zinc/19/55/82/206195582.db2.gz HLQVUXRMMZPBQO-KRWDZBQOSA-N 0 0 368.389 2.279 40 30 FEEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)OC ZINC000005445592 206196460 /nfs/dbraw/zinc/19/64/60/206196460.db2.gz FGBDJCQIRINXJF-KRWDZBQOSA-N 0 0 368.389 2.279 40 30 FEEBRN O=C1Nc2cc([N+](=O)[O-])ccc2C1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100506328 206224123 /nfs/dbraw/zinc/22/41/23/206224123.db2.gz FOMREYKVCSXSAW-UHFFFAOYSA-N 0 0 372.253 2.180 40 30 FEEBRN C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(OC)cc(OC)c1 ZINC000008254612 206214311 /nfs/dbraw/zinc/21/43/11/206214311.db2.gz FOMAXICMHIYBMO-OFQRWUPVSA-N 0 0 359.495 2.334 40 30 biogenic,in-vitro FEEBRN COC(=O)C1=Nc2nnnn2[C@H](c2cccs2)C1C(=O)c1ccccc1 ZINC000013123700 206300974 /nfs/dbraw/zinc/30/09/74/206300974.db2.gz WKSLJOOEHUAOQL-CQSZACIVSA-N 0 0 367.390 2.060 40 30 FEEBRN C=CCN1CCN([C@@H](c2nnnn2C(C)(C)C)c2ccc(OC)cc2)CC1 ZINC000020139496 206330596 /nfs/dbraw/zinc/33/05/96/206330596.db2.gz PIBLNMPQIZSVSU-GOSISDBHSA-N 0 0 370.501 2.330 40 30 FEEBRN C=CCN1C(=O)C[C@H](c2cnn(C)c2)C12CCN(c1ccccn1)CC2 ZINC000096199886 542995152 /nfs/dbraw/zinc/99/51/52/542995152.db2.gz AUFHLJZRBPITAK-QGZVFWFLSA-N 0 0 351.454 2.356 40 30 FEEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101305983 543026753 /nfs/dbraw/zinc/02/67/53/543026753.db2.gz PJCZQMMZVJADLU-BREGNPSQSA-N 0 0 356.444 2.227 40 30 FEEBRN O=C1c2cc3c(cc2N/C1=C1\Nc2cc4c(cc2C1=O)OCO4)OCO3 ZINC000104080349 543122977 /nfs/dbraw/zinc/12/29/77/543122977.db2.gz HHRYTMIXAJNJKY-NXVVXOECSA-N 0 0 350.286 2.272 40 30 FEEBRN O=C1CC[C@@H]([C@@H]2CCCC2N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]1O ZINC000004795251 263337051 /nfs/dbraw/zinc/33/70/51/263337051.db2.gz WNGQDXDLPCVOHD-ZLPYBXPWSA-N 0 0 362.342 2.411 40 30 FEEBRN COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccs1 ZINC000225132199 523169067 /nfs/dbraw/zinc/16/90/67/523169067.db2.gz QCYKSBWQISNEKK-UHFFFAOYSA-N 0 0 350.421 2.182 40 30 FEEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C=O)NC(=O)OC(C)(C)C ZINC000225633309 548739027 /nfs/dbraw/zinc/73/90/27/548739027.db2.gz FHOQQMNWWGYZEU-CKEIUWERSA-N 0 0 353.440 2.050 40 30 FEEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C ZINC000225670518 548740803 /nfs/dbraw/zinc/74/08/03/548740803.db2.gz JECBMPMDVUMSFF-JKIFEVAISA-N 0 0 371.430 2.189 40 30 FEEBRN CCN1CCN(c2nn(-c3ccc(Br)cc3)nc2C#N)CC1 ZINC000256047194 549710747 /nfs/dbraw/zinc/71/07/47/549710747.db2.gz LALBXRKMAULMRK-UHFFFAOYSA-N 0 0 361.247 2.043 40 30 FEEBRN COc1ccc(-n2nc(C#N)c(N3CCN(c4ccccc4)CC3)n2)cc1 ZINC000256048863 549710835 /nfs/dbraw/zinc/71/08/35/549710835.db2.gz WSCSDPIMJLOEJP-UHFFFAOYSA-N 0 0 360.421 2.474 40 30 FEEBRN COc1ccc([C@]2(O)CC(C)=NN2C(=O)COc2ccccc2C#N)cc1 ZINC000408562931 558687031 /nfs/dbraw/zinc/68/70/31/558687031.db2.gz GSPSWCGWCDORQC-HXUWFJFHSA-N 0 0 365.389 2.399 40 30 FEEBRN C#CCN(C(=O)NC(=S)c1cccnc1)c1ccc(C(=O)OC)cc1 ZINC000408733333 558689506 /nfs/dbraw/zinc/68/95/06/558689506.db2.gz XODDIYZQTWZFPX-UHFFFAOYSA-N 0 0 353.403 2.393 40 30 FEEBRN CCOC(=O)COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1OC ZINC000409098130 558690241 /nfs/dbraw/zinc/69/02/41/558690241.db2.gz ILYXCOFUBBZJNM-VXLYETTFSA-N 0 0 374.353 2.386 40 30 FEEBRN C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CC)cc1 ZINC000575420751 571149620 /nfs/dbraw/zinc/14/96/20/571149620.db2.gz KGDNMPKDFPWLMX-INIZCTEOSA-N 0 0 357.497 2.003 40 30 FEEBRN COc1cccc(/C=N/n2nnnc2N)c1OCc1ccccc1Cl ZINC000001005398 539337143 /nfs/dbraw/zinc/33/71/43/539337143.db2.gz OUKKCKOGGVBSCZ-DJKKODMXSA-N 0 0 358.789 2.379 40 30 FEEBRN C=CCn1ncc(CN2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1C ZINC000012122561 539545147 /nfs/dbraw/zinc/54/51/47/539545147.db2.gz KXOWVXHKUSYZLQ-UHFFFAOYSA-N 0 0 362.437 2.493 40 30 FEEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000032502856 539941942 /nfs/dbraw/zinc/94/19/42/539941942.db2.gz BJZIXEKHKHOZPU-QJGXAYKQSA-N 0 0 370.471 2.473 40 30 FEEBRN C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000056140093 540706352 /nfs/dbraw/zinc/70/63/52/540706352.db2.gz KZEGELHKEHLUPV-OAHLLOKOSA-N 0 0 357.497 2.174 40 30 FEEBRN CCOC(=O)C(=O)C(=Cn1c2ccc(C)cc2[nH]c1=S)C(=O)OCC ZINC000005499604 204212177 /nfs/dbraw/zinc/21/21/77/204212177.db2.gz PAAFPUBFBJFOOY-PKNBQFBNSA-N 0 0 362.407 2.170 40 30 FEEBRN COc1cc(C=NN2C(=O)CSC2=S)cc(Br)c1O ZINC000003529685 206162419 /nfs/dbraw/zinc/16/24/19/206162419.db2.gz CCGVPHHVIDJTAS-YIXHJXPBSA-N 0 0 361.242 2.358 40 30 FEEBRN N#Cc1ccc(-c2ccc(F)cc2)n(CC(=O)NCc2ccco2)c1=O ZINC000005000834 206186567 /nfs/dbraw/zinc/18/65/67/206186567.db2.gz AYEDBFNAWAMOTQ-UHFFFAOYSA-N 0 0 351.337 2.435 40 30 FEEBRN Cn1cncc1CN1CCO[C@]2(CCCN(c3cccc(C#N)c3)C2)C1 ZINC000096226292 132222944 /nfs/dbraw/zinc/22/29/44/132222944.db2.gz MTTGERNMRYKGIZ-HXUWFJFHSA-N 0 0 351.454 2.163 40 30 FEEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C ZINC000101316693 543027287 /nfs/dbraw/zinc/02/72/87/543027287.db2.gz GCPMYUYAAISWPX-BPEGEEEXSA-N 0 0 352.481 2.431 40 30 FEEBRN CC1N=NC(=S)N1N=Cc1ccc(OCC#N)c(Br)c1 ZINC000408863375 263503257 /nfs/dbraw/zinc/50/32/57/263503257.db2.gz RPZWOGAVNIYHNA-VIZOYTHASA-N 0 0 352.217 2.422 40 30 FEEBRN CCOc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409357709 263551434 /nfs/dbraw/zinc/55/14/34/263551434.db2.gz JNGYDHLHTFXRIJ-UHFFFAOYSA-N 0 0 369.377 2.400 40 30 FEEBRN C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 ZINC000224935939 518880729 /nfs/dbraw/zinc/88/07/29/518880729.db2.gz VBVCHLRCDKPFPD-QINSGFPZSA-N 0 0 356.378 2.370 40 30 FEEBRN CS/C(=N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O ZINC000100930598 525286950 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ZINC000104272086 222354240 /nfs/dbraw/zinc/35/42/40/222354240.db2.gz SIZIZLMFQYOYHY-ZIFNLWPCSA-N 0 0 356.378 2.491 40 30 FEEBRN CCc1cnc(N2CC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)nc1 ZINC000107226283 222392007 /nfs/dbraw/zinc/39/20/07/222392007.db2.gz SWRFNEYPUJDLLF-APWZRJJASA-N 0 0 350.426 2.156 40 30 FEEBRN C/C(=N/NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccccn1 ZINC000005503053 518451575 /nfs/dbraw/zinc/45/15/75/518451575.db2.gz ROPXVKRXIUKKFN-PGMHBOJBSA-N 0 0 353.495 2.498 40 30 FEEBRN N#CC1(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1 ZINC000225992172 526431639 /nfs/dbraw/zinc/43/16/39/526431639.db2.gz MPJVBGZSBHBKFB-SFHVURJKSA-N 0 0 361.401 2.401 40 30 FEEBRN O=[N+]([O-])c1cccc(/C=N\NC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)c1 ZINC000033737362 527384605 /nfs/dbraw/zinc/38/46/05/527384605.db2.gz OBVRGSYPWFPNQE-CQRYCMKKSA-N 0 0 372.366 2.335 40 30 FEEBRN N#CC1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218151946 548685147 /nfs/dbraw/zinc/68/51/47/548685147.db2.gz GOGLQIDWESQYDM-SJORKVTESA-N 0 0 352.371 2.389 40 30 FEEBRN Cc1ccccc1-c1ccc2c(c1)S(=O)(=O)N(CC#N)Cc1cnnn1-2 ZINC000306130225 553748782 /nfs/dbraw/zinc/74/87/82/553748782.db2.gz IZMCIFINBKEMCV-UHFFFAOYSA-N 0 0 365.418 2.271 40 30 FEEBRN C=CCN1CC[C@@]2(CN(C(=O)c3ccco3)C[C@@H]2c2nccs2)C1=O ZINC000306135252 553749751 /nfs/dbraw/zinc/74/97/51/553749751.db2.gz OLVLRAAZJSZIGU-ACJLOTCBSA-N 0 0 357.435 2.380 40 30 FEEBRN C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(C)c1 ZINC000408708503 558689015 /nfs/dbraw/zinc/68/90/15/558689015.db2.gz JCQYIPQHZYSPJX-UHFFFAOYSA-N 0 0 351.406 2.166 40 30 FEEBRN C=CCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 ZINC000408705261 558689036 /nfs/dbraw/zinc/68/90/36/558689036.db2.gz AQSIKMHBKDMIFV-UHFFFAOYSA-N 0 0 352.456 2.032 40 30 FEEBRN CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H](N)[C@H](C#N)[C@@H]2c1cnn(CC(F)F)c1 ZINC000408717930 558689313 /nfs/dbraw/zinc/68/93/13/558689313.db2.gz SZKZKYLZPFYQEC-CEVLKMKRSA-N 0 0 352.385 2.060 40 30 FEEBRN NC(=O)COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000409222203 570742727 /nfs/dbraw/zinc/74/27/27/570742727.db2.gz BBFGEOLKBJVWGK-UHFFFAOYSA-N 0 0 366.417 2.252 40 30 FEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(C)s3)N2N1 ZINC000588226040 570782202 /nfs/dbraw/zinc/78/22/02/570782202.db2.gz GPCZVGNPMGUCOJ-MRXNPFEDSA-N 0 0 368.487 2.119 40 30 FEEBRN N#Cc1cccc(C(=O)N2Cc3cncn3[C@H](C(=O)NC3CCCC3)C2)c1 ZINC000585096143 571124291 /nfs/dbraw/zinc/12/42/91/571124291.db2.gz UQAXEWLFJVDYND-SFHVURJKSA-N 0 0 363.421 2.011 40 30 FEEBRN COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCC#N ZINC000004457864 539384806 /nfs/dbraw/zinc/38/48/06/539384806.db2.gz DEXNOZWGIPFAJH-GZTJUZNOSA-N 0 0 363.398 2.368 40 30 FEEBRN C=C[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 ZINC000005530228 210106005 /nfs/dbraw/zinc/10/60/05/210106005.db2.gz KQBJOLMOYBZETE-LBPRGKRZSA-N 0 0 356.451 2.447 40 30 FEEBRN O=[N+]([O-])c1ccc(/C=N\NC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000034881020 539978300 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LNPWGEOQVXFUBI-UICBKRPASA-N 0 0 364.492 2.315 40 30 FEEBRN O=C(c1ccccc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccccc1 ZINC000006813956 263347442 /nfs/dbraw/zinc/34/74/42/263347442.db2.gz BJVIEXHDJRWVLC-SFHVURJKSA-N 0 0 367.401 2.274 40 30 FEEBRN O=C(CN1CCN(C2CCCC2)C(=O)C1)Nc1nnc(C2CCC2)s1 ZINC000019658420 263375584 /nfs/dbraw/zinc/37/55/84/263375584.db2.gz ZNIIVBPNJKFDMW-UHFFFAOYSA-N 0 0 363.487 2.480 40 30 FEEBRN COc1cc(OC)c(OC)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409358617 263551608 /nfs/dbraw/zinc/55/16/08/263551608.db2.gz MNOFPTXWDKTAMZ-UHFFFAOYSA-N 0 0 355.350 2.010 40 30 FEEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C=O)NC(=O)OC(C)(C)C ZINC000225633375 548739482 /nfs/dbraw/zinc/73/94/82/548739482.db2.gz FHOQQMNWWGYZEU-JJRVBVJISA-N 0 0 353.440 2.050 40 30 FEEBRN COc1cccc(-n2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000256048193 549710722 /nfs/dbraw/zinc/71/07/22/549710722.db2.gz RGZDQUABSXVABQ-UHFFFAOYSA-N 0 0 374.448 2.470 40 30 FEEBRN C[C@H]1CN(C(=O)NCCc2cnc(C3CC3)nc2)CCN1CC(F)(F)F ZINC000328863574 553834809 /nfs/dbraw/zinc/83/48/09/553834809.db2.gz BDSCRWYFLGQCRG-LBPRGKRZSA-N 0 0 371.407 2.379 40 30 FEEBRN CC1(C)CC(=O)[C@H]2[C@H](c3cnn(CC(F)F)c3)[C@H](C#N)[C@@H](N)O[C@H]2C1 ZINC000408717931 558689416 /nfs/dbraw/zinc/68/94/16/558689416.db2.gz SZKZKYLZPFYQEC-MXRKXNECSA-N 0 0 352.385 2.060 40 30 FEEBRN Cn1cc([C@@H]2[C@H](C#N)[C@H](N)O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)c(C(F)(F)F)n1 ZINC000408717937 558689474 /nfs/dbraw/zinc/68/94/74/558689474.db2.gz WBTSJQZSYFGMKH-XELZYWMFSA-N 0 0 370.375 2.351 40 30 FEEBRN C=CCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004713318 539390913 /nfs/dbraw/zinc/39/09/13/539390913.db2.gz RJTUWUOICOCBRS-FBHDLOMBSA-N 0 0 372.816 2.099 40 30 FEEBRN O=C1NC(=O)N(/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H]1O ZINC000005639791 539414953 /nfs/dbraw/zinc/41/49/53/539414953.db2.gz VEVCGFUNQDTPCR-YVTAIUNXSA-N 0 0 354.149 2.458 40 30 FEEBRN Cc1ncsc1C(=O)NC1(C#Cc2cncc(C(N)=O)c2)CCCCC1 ZINC000012224534 210139461 /nfs/dbraw/zinc/13/94/61/210139461.db2.gz FFOINWLKTRNCMS-UHFFFAOYSA-N 0 0 368.462 2.430 40 30 FEEBRN C=CCN1CCN([C@@H](c2nnnn2C(C)(C)C)c2ccccc2OC)CC1 ZINC000020139575 539672351 /nfs/dbraw/zinc/67/23/51/539672351.db2.gz TZKYDMSVAHKCBR-GOSISDBHSA-N 0 0 370.501 2.330 40 30 FEEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000032634163 539946251 /nfs/dbraw/zinc/94/62/51/539946251.db2.gz WZYARDGPBBDMMD-VTMPUIQDSA-N 0 0 370.471 2.473 40 30 FEEBRN NC(=O)Cn1cc(/C=N\NC(=S)Nc2ccccc2)c2ccccc21 ZINC000033599311 539975241 /nfs/dbraw/zinc/97/52/41/539975241.db2.gz BRJSMKZZZOXCSW-JMIUGGIZSA-N 0 0 351.435 2.447 40 30 FEEBRN COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 ZINC000044791363 540141546 /nfs/dbraw/zinc/14/15/46/540141546.db2.gz WMRJKGZNMZJWRO-UHFFFAOYSA-N 0 0 373.434 2.166 40 30 FEEBRN CCC(=O)Nc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1OC ZINC000004171083 219552218 /nfs/dbraw/zinc/55/22/18/219552218.db2.gz KLQKDFXBDGEHIP-UHFFFAOYSA-N 0 0 371.422 2.263 40 30 FEEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000032634164 211553340 /nfs/dbraw/zinc/55/33/40/211553340.db2.gz WZYARDGPBBDMMD-LIPKEOFVSA-N 0 0 370.471 2.473 40 30 FEEBRN COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OCc1ccccc1 ZINC000032223237 211545583 /nfs/dbraw/zinc/54/55/83/211545583.db2.gz GOWITFZPSLUUIF-OCKHKDLRSA-N 0 0 358.789 2.379 40 30 FEEBRN CCOc1ccccc1/C=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000017147982 211181393 /nfs/dbraw/zinc/18/13/93/211181393.db2.gz UHJHVTNAXUWTMH-PDGQHHTCSA-N 0 0 361.423 2.356 40 30 FEEBRN COc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000017148091 211181324 /nfs/dbraw/zinc/18/13/24/211181324.db2.gz YASPKPYQUUOCES-UNOMPAQXSA-N 0 0 361.423 2.356 40 30 FEEBRN Cc1cccc2cc(C#N)c(NCCNC(=S)NC[C@H]3CCCO3)nc12 ZINC000035290870 210642877 /nfs/dbraw/zinc/64/28/77/210642877.db2.gz MWCMSOPDVQVFFZ-MRXNPFEDSA-N 0 0 369.494 2.470 40 30 FEEBRN COC(=O)c1ccc(NC(=S)N/N=C2/C(=O)Nc3ccccc32)cc1 ZINC000005529626 210627098 /nfs/dbraw/zinc/62/70/98/210627098.db2.gz UJCFUZSTTKCAFO-UHFFFAOYSA-N 0 0 354.391 2.116 40 30 FEEBRN CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(OC(F)F)cc2)c1=O ZINC000001100627 210316637 /nfs/dbraw/zinc/31/66/37/210316637.db2.gz MHELTUUFBRSMLJ-DNTJNYDQSA-N 0 0 362.340 2.067 40 30 FEEBRN Cc1ccccc1OCC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462162 132302707 /nfs/dbraw/zinc/30/27/07/132302707.db2.gz NJJNDKKDQHTHLF-UHFFFAOYSA-N 0 0 350.422 2.177 40 30 FEEBRN COc1ccc2nc3n(c2c1)[C@@H](CNC(=O)c1ccc(C#N)cc1)COC3 ZINC000096112578 222029682 /nfs/dbraw/zinc/02/96/82/222029682.db2.gz NSXDZYNRBIMVCR-HNNXBMFYSA-N 0 0 362.389 2.418 40 30 biogenic,in-vitro FEEBRN Cc1ccc(CN2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302024 222267661 /nfs/dbraw/zinc/26/76/61/222267661.db2.gz FCXXMGFSPXNMQU-WPIBOPBSSA-N 0 0 366.508 2.248 40 30 FEEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2cccnc2)cc1OC ZINC000005408726 263341239 /nfs/dbraw/zinc/34/12/39/263341239.db2.gz ALRYMAALADYCBB-MRXNPFEDSA-N 0 0 354.362 2.307 40 30 FEEBRN 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WOIMAABZRAIGCP-AWEZNQCLSA-N 0 0 359.455 2.217 40 30 FEEBRN C=CCNC(=O)C[C@@H]1CCN(S(=O)(=O)c2c(C)noc2C)C[C@@H]1CC ZINC000005415215 539410497 /nfs/dbraw/zinc/41/04/97/539410497.db2.gz NIFHKKCYODVIPY-GJZGRUSLSA-N 0 0 369.487 2.021 40 30 biogenic,in-vitro FEEBRN COc1ccc(CC(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)cc1 ZINC000017074523 539639098 /nfs/dbraw/zinc/63/90/98/539639098.db2.gz HXSYMWUTXNQGCS-UHFFFAOYSA-N 0 0 362.393 2.341 40 30 FEEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000032506182 539941986 /nfs/dbraw/zinc/94/19/86/539941986.db2.gz ODTFYBMCAAUOGU-FZJVYVCZSA-N 0 0 352.481 2.478 40 30 FEEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1c(C)nn(CC)c1C ZINC000002770536 219463616 /nfs/dbraw/zinc/46/36/16/219463616.db2.gz ZRINKRDVUCDWOW-INIZCTEOSA-N 0 0 359.426 2.374 40 30 FEEBRN O=[N+]([O-])c1ccccc1/C=N/NC(=S)N/N=C\c1ccccc1[N+](=O)[O-] ZINC000008617058 219865113 /nfs/dbraw/zinc/86/51/13/219865113.db2.gz MSEWEKWTCRFOSN-ZAGBYUSBSA-N 0 0 372.366 2.335 40 30 FEEBRN CCOC1(NS(=O)(=O)c2ccc(OC)cc2)C(C)=CC(=O)C=C1C ZINC000016779567 220194115 /nfs/dbraw/zinc/19/41/15/220194115.db2.gz GUQSAQQTWRPCGV-UHFFFAOYSA-N 0 0 351.424 2.182 40 30 FEEBRN O=C(c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)N1CCC[C@@H](O)C1 ZINC000019399817 220255566 /nfs/dbraw/zinc/25/55/66/220255566.db2.gz CDWVQXMXBFLTFX-HXUWFJFHSA-N 0 0 372.428 2.264 40 30 FEEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300351 222267818 /nfs/dbraw/zinc/26/78/18/222267818.db2.gz CEACFUDOXMKWEQ-BREGNPSQSA-N 0 0 356.444 2.227 40 30 FEEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 ZINC000101318255 222268360 /nfs/dbraw/zinc/26/83/60/222268360.db2.gz CVCNKGUARBFDBW-FZJVYVCZSA-N 0 0 352.481 2.315 40 30 FEEBRN Cc1ccccc1NC(=O)C1C(=O)N(c2ccccc2C)C(=O)/C1=N\O ZINC000104274146 222353877 /nfs/dbraw/zinc/35/38/77/222353877.db2.gz AQYPQUIGWBJPNA-UFPHYQGISA-N 0 0 351.362 2.262 40 30 FEEBRN COc1ccc([C@@]2(O)CC(C)=NN2C(=O)COc2ccc(C#N)cc2)cc1 ZINC000408563539 263472279 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356.294 2.426 40 30 FEEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 ZINC000101318248 222268541 /nfs/dbraw/zinc/26/85/41/222268541.db2.gz CVCNKGUARBFDBW-OVZRNVPMSA-N 0 0 352.481 2.315 40 30 FEEBRN Cc1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318165 222268795 /nfs/dbraw/zinc/26/87/95/222268795.db2.gz LNPWGEOQVXFUBI-WPIBOPBSSA-N 0 0 364.492 2.315 40 30 FEEBRN CCc1cccc(CC)c1N1/C(=N\C(C)=O)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317159 222268981 /nfs/dbraw/zinc/26/89/81/222268981.db2.gz CPRPPRMLCKNNJE-YTRIFDNDSA-N 0 0 366.508 2.433 40 30 FEEBRN CC(C)(C)OC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)C1CCCCC1 ZINC000100362620 518838530 /nfs/dbraw/zinc/83/85/30/518838530.db2.gz FEJGVPWBNBVXNO-AWEZNQCLSA-N 0 0 354.403 2.067 40 30 FEEBRN O/N=C(/CN1CCN(C/C(=N\O)c2ccccc2)CC1)c1ccccc1 ZINC000022947451 527588237 /nfs/dbraw/zinc/58/82/37/527588237.db2.gz ILFLQUVVXWLGEO-OLAQIDGISA-N 0 0 352.438 2.361 40 30 FEEBRN CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000222757199 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