smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N1CCC(=O)[C@]12C[C@H](C)CC[C@H]2C ZINC000685955417 538901020 /nfs/dbraw/zinc/90/10/20/538901020.db2.gz ZECDQXJRWIUJLP-YRGRVCCFSA-N 0 3 223.360 2.865 10 0 BFAEHN CC[C@@H](N)C(=O)C[C@@H](C)COCc1ccccc1 ZINC000685962879 538909855 /nfs/dbraw/zinc/90/98/55/538909855.db2.gz YGXZLCHSUMKGSM-TZMCWYRMSA-N 0 3 249.354 2.536 10 0 BFAEHN Cc1cc(CN2C[C@H](C)C[C@H](C)C2)oc1CN ZINC000052420736 178005786 /nfs/dbraw/zinc/00/57/86/178005786.db2.gz OIKGBXFBECDBLG-PHIMTYICSA-N 0 3 236.359 2.525 10 0 BFAEHN Cc1cc(CNC2[C@H](C)CCC[C@@H]2C)no1 ZINC000044692195 178018097 /nfs/dbraw/zinc/01/80/97/178018097.db2.gz VKACIMSBOGRAGD-HWYHXSKPSA-N 0 3 222.332 2.897 10 0 BFAEHN Cc1cc(N)c2cc(OC(F)F)ccc2n1 ZINC000050870784 178104056 /nfs/dbraw/zinc/10/40/56/178104056.db2.gz KWHHUNKZCFOIRW-UHFFFAOYSA-N 0 3 224.210 2.727 10 0 BFAEHN Cc1cc([C@@H](N)Cc2ccccn2)c(C)o1 ZINC000020428937 178236927 /nfs/dbraw/zinc/23/69/27/178236927.db2.gz FFBWALQUUQJALU-ZDUSSCGKSA-N 0 3 216.284 2.534 10 0 BFAEHN C[C@H](N)c1csc(-c2ccsc2)n1 ZINC000070840573 361782236 /nfs/dbraw/zinc/78/22/36/361782236.db2.gz PNUIHZQGTZBUPM-LURJTMIESA-N 0 3 210.327 2.891 10 0 BFAEHN Cc1cc2c(c(C(C)(C)C)c1)OC[C@@H]2N ZINC000035653018 178282550 /nfs/dbraw/zinc/28/25/50/178282550.db2.gz APYWNQIVIONULN-NSHDSACASA-N 0 3 205.301 2.685 10 0 BFAEHN Cc1cc2c(c(C)c1Cl)[C@@H](N)[C@@H](C)O2 ZINC000043635299 178283112 /nfs/dbraw/zinc/28/31/12/178283112.db2.gz UOLIHVNZTFTYJL-HQJQHLMTSA-N 0 3 211.692 2.738 10 0 BFAEHN Cc1cc2c(c(C)c1Cl)[C@@H](N)CCO2 ZINC000011849021 178283783 /nfs/dbraw/zinc/28/37/83/178283783.db2.gz BXSSOEZWAZKJSK-QMMMGPOBSA-N 0 3 211.692 2.739 10 0 BFAEHN Cc1cc2nc(CNC(C)C)[nH]c2cc1C ZINC000022863867 178302096 /nfs/dbraw/zinc/30/20/96/178302096.db2.gz XVCIMTLYOUMWRW-UHFFFAOYSA-N 0 3 217.316 2.678 10 0 BFAEHN Cc1ccc(-c2cn3ccc(CN)cc3n2)cc1 ZINC000036243434 178328342 /nfs/dbraw/zinc/32/83/42/178328342.db2.gz IHAYLAPALRWUJS-UHFFFAOYSA-N 0 3 237.306 2.768 10 0 BFAEHN Cc1nc(-c2ccc(C)cc2)sc1CN ZINC000020273784 178332752 /nfs/dbraw/zinc/33/27/52/178332752.db2.gz QTGYKKIGGAVGCH-UHFFFAOYSA-N 0 3 218.325 2.886 10 0 BFAEHN Cc1ccc(-c2nc(CN)cs2)s1 ZINC000040999773 178334376 /nfs/dbraw/zinc/33/43/76/178334376.db2.gz IMRJOXPRDBYGBI-UHFFFAOYSA-N 0 3 210.327 2.639 10 0 BFAEHN CCC(CC)N(C)Cc1nc2cc(N)ccc2[nH]1 ZINC000036788386 168369273 /nfs/dbraw/zinc/36/92/73/168369273.db2.gz CRDSJYNJCRPRQW-UHFFFAOYSA-N 0 3 246.358 2.766 10 0 BFAEHN CCC(CC)N(C)Cc1nc2ccc(N)cc2[nH]1 ZINC000036788386 168369276 /nfs/dbraw/zinc/36/92/76/168369276.db2.gz CRDSJYNJCRPRQW-UHFFFAOYSA-N 0 3 246.358 2.766 10 0 BFAEHN Cc1ccc(C(=O)CNC(C)(C)C)cc1C ZINC000041611712 178373647 /nfs/dbraw/zinc/37/36/47/178373647.db2.gz NLZXDNBBCJWZBK-UHFFFAOYSA-N 0 3 219.328 2.874 10 0 BFAEHN NC[C@@H](F)c1ccc(OC(F)(F)F)cc1 ZINC000379820101 361848673 /nfs/dbraw/zinc/84/86/73/361848673.db2.gz TXFIDLWHUKSCDN-MRVPVSSYSA-N 0 3 223.169 2.555 10 0 BFAEHN Cc1cc([C@H](C)N[C@@H]2CCC[C@H](O)C2)c(C)o1 ZINC000037166339 538961993 /nfs/dbraw/zinc/96/19/93/538961993.db2.gz MWKGFAQUQBVYGG-UHTWSYAYSA-N 0 3 237.343 2.851 10 0 BFAEHN CC[C@]1(C)CSC(N[C@@H](C)C2CC2)=N1 ZINC000070890767 361865770 /nfs/dbraw/zinc/86/57/70/361865770.db2.gz IUOGPNWWLMYOQW-GZMMTYOYSA-N 0 3 212.362 2.646 10 0 BFAEHN c1cc(C2CCN(Cc3ccccc3)CC2)n[nH]1 ZINC000145060343 342758550 /nfs/dbraw/zinc/75/85/50/342758550.db2.gz OQDNNOGZRZARGJ-UHFFFAOYSA-N 0 3 241.338 2.789 10 0 BFAEHN Cc1cccc([C@H](N)CCC(F)(F)F)n1 ZINC000070918240 361886470 /nfs/dbraw/zinc/88/64/70/361886470.db2.gz VFAGYLYTPROIIU-MRVPVSSYSA-N 0 3 218.222 2.732 10 0 BFAEHN O[C@@H]1CCC[C@H](NCc2sccc2Cl)C1 ZINC000378782889 538974006 /nfs/dbraw/zinc/97/40/06/538974006.db2.gz KFLMWRRBZBDAGX-DTWKUNHWSA-N 0 3 245.775 2.795 10 0 BFAEHN O[C@H]1CCC[C@H](NCc2sccc2Cl)C1 ZINC000379997304 538983166 /nfs/dbraw/zinc/98/31/66/538983166.db2.gz KFLMWRRBZBDAGX-IUCAKERBSA-N 0 3 245.775 2.795 10 0 BFAEHN CC[C@@]1(C2CCC2)NCCc2occc21 ZINC000709977152 539027711 /nfs/dbraw/zinc/02/77/11/539027711.db2.gz TUCBYHWVVXIVOH-ZDUSSCGKSA-N 0 3 205.301 2.831 10 0 BFAEHN Cc1nc(CC(F)(F)F)sc1[C@H](C)N ZINC000042413468 361998518 /nfs/dbraw/zinc/99/85/18/361998518.db2.gz QFYBMWOYLFLJRY-BYPYZUCNSA-N 0 3 224.251 2.576 10 0 BFAEHN CCN1CC[C@@H](CNc2nc(Cl)cs2)C1 ZINC000164985251 342863104 /nfs/dbraw/zinc/86/31/04/342863104.db2.gz WLOFCUVUNQAABR-QMMMGPOBSA-N 0 3 245.779 2.550 10 0 BFAEHN CCNC1(c2nc(C)cs2)CC(C)C1 ZINC000233491936 342868185 /nfs/dbraw/zinc/86/81/85/342868185.db2.gz SKKQAAWMJWSLEA-UHFFFAOYSA-N 0 3 210.346 2.686 10 0 BFAEHN CC[C@@H]1CO[C@@H](c2csc(Cl)c2)CN1 ZINC000233935754 342905168 /nfs/dbraw/zinc/90/51/68/342905168.db2.gz DEDCRAICBKWMBO-RKDXNWHRSA-N 0 3 231.748 2.841 10 0 BFAEHN CCOc1ccc([C@@H](C)NCCOC)cc1F ZINC000020177199 342974117 /nfs/dbraw/zinc/97/41/17/342974117.db2.gz XXUYTWXAPSUUSL-SNVBAGLBSA-N 0 3 241.306 2.521 10 0 BFAEHN COC(CN)(c1ccccc1)c1ccccc1 ZINC000117931642 343023844 /nfs/dbraw/zinc/02/38/44/343023844.db2.gz KKSJMSOCGDAQIQ-UHFFFAOYSA-N 0 3 227.307 2.535 10 0 BFAEHN CC(C)(C)CC(C)(C)NC1=NCCS1 ZINC000043436703 343068475 /nfs/dbraw/zinc/06/84/75/343068475.db2.gz PFEMHFHEILZEKB-UHFFFAOYSA-N 0 3 214.378 2.894 10 0 BFAEHN CNc1c(N)cnc2ccc(C3CCC3)cc21 ZINC000584882210 343084053 /nfs/dbraw/zinc/08/40/53/343084053.db2.gz USAAHBCXOUOLGK-UHFFFAOYSA-N 0 3 227.311 2.548 10 0 BFAEHN CC[C@@H](NC1=NC[C@@H](C)S1)C(C)C ZINC000042592053 362011865 /nfs/dbraw/zinc/01/18/65/362011865.db2.gz FVDPPOKJFNEBKK-RKDXNWHRSA-N 0 3 200.351 2.502 10 0 BFAEHN C[C@@H]1CNC[C@H](c2ccc(F)c(Cl)c2)O1 ZINC000036673152 187249394 /nfs/dbraw/zinc/24/93/94/187249394.db2.gz UFYZPVCNKBTILD-RDDDGLTNSA-N 0 3 229.682 2.529 10 0 BFAEHN CC[C@H](C)N[C@@H](c1n[nH]c(C)n1)c1ccccc1 ZINC000162578022 136277546 /nfs/dbraw/zinc/27/75/46/136277546.db2.gz FYGYCHVQUNVGKZ-GXFFZTMASA-N 0 3 244.342 2.591 10 0 BFAEHN COC(CN[C@@H](C)c1cccc(Cl)c1)OC ZINC000037473048 343346401 /nfs/dbraw/zinc/34/64/01/343346401.db2.gz PCGJGPJIJNMNFG-VIFPVBQESA-N 0 3 243.734 2.610 10 0 BFAEHN COc1ccc(N)cc1CN1CCC(C)CC1 ZINC000036722210 187259207 /nfs/dbraw/zinc/25/92/07/187259207.db2.gz GAAROMDPVRJOPY-UHFFFAOYSA-N 0 3 234.343 2.509 10 0 BFAEHN COc1cc(Cl)cc(CNC(C)C)c1OC ZINC000040722145 343408335 /nfs/dbraw/zinc/40/83/35/343408335.db2.gz RNCVJHXUPNPQIJ-UHFFFAOYSA-N 0 3 243.734 2.855 10 0 BFAEHN Cc1cccc2[nH]c([C@H](N)C(C)(C)C)nc21 ZINC000043598526 343478634 /nfs/dbraw/zinc/47/86/34/343478634.db2.gz HFJNPYJACZGCGA-NSHDSACASA-N 0 3 217.316 2.917 10 0 BFAEHN Cc1cccc2nc([C@H](N)C(C)(C)C)[nH]c21 ZINC000043598526 343478635 /nfs/dbraw/zinc/47/86/35/343478635.db2.gz HFJNPYJACZGCGA-NSHDSACASA-N 0 3 217.316 2.917 10 0 BFAEHN CC[C@H](NC)c1nc2c(cccc2Cl)[nH]1 ZINC000044624098 343510330 /nfs/dbraw/zinc/51/03/30/343510330.db2.gz VTVKJKLSRIFCNS-QMMMGPOBSA-N 0 3 223.707 2.887 10 0 BFAEHN c1cc2c(o1)CCN[C@@]21C[C@@H]2CCCC[C@H]21 ZINC000712469521 537787136 /nfs/dbraw/zinc/78/71/36/537787136.db2.gz QUJOHOVOXBTSSK-MISXGVKJSA-N 0 3 217.312 2.831 10 0 BFAEHN c1cc2c(o1)CCN[C@@]21C[C@H]2CCCC[C@H]21 ZINC000712469518 537787374 /nfs/dbraw/zinc/78/73/74/537787374.db2.gz QUJOHOVOXBTSSK-JTNHKYCSSA-N 0 3 217.312 2.831 10 0 BFAEHN c1cc2c(o1)CCN[C@@]21C[C@@H]2CCCC[C@@H]21 ZINC000712469516 537787956 /nfs/dbraw/zinc/78/79/56/537787956.db2.gz QUJOHOVOXBTSSK-COPLHBTASA-N 0 3 217.312 2.831 10 0 BFAEHN O=C1CCN2CC[C@@H](CCc3ccccc3)[C@H]1C2 ZINC000204822142 343594249 /nfs/dbraw/zinc/59/42/49/343594249.db2.gz LNMFAFTZLVWRFX-HUUCEWRRSA-N 0 3 243.350 2.530 10 0 BFAEHN C[C@@H]1CC[C@H]([C@@H]2NCCc3ccsc32)O1 ZINC000712545348 537792883 /nfs/dbraw/zinc/79/28/83/537792883.db2.gz NXCBBZPSYMDQBK-IEBDPFPHSA-N 0 3 223.341 2.502 10 0 BFAEHN CC[C@@](C)(OC)[C@H]1NCCc2ccsc21 ZINC000712563268 537793159 /nfs/dbraw/zinc/79/31/59/537793159.db2.gz RNQDPONMEWWPGU-NWDGAFQWSA-N 0 3 225.357 2.750 10 0 BFAEHN CSC1([C@@H]2NCCc3ccsc32)CC1 ZINC000712559614 537793728 /nfs/dbraw/zinc/79/37/28/537793728.db2.gz VHDPCLUFFINYCJ-SNVBAGLBSA-N 0 3 225.382 2.831 10 0 BFAEHN CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CC)c1ccccc1 ZINC000051628498 343627346 /nfs/dbraw/zinc/62/73/46/343627346.db2.gz WXNKVXIXJCMNSK-FPMFFAJLSA-N 0 3 248.370 2.627 10 0 BFAEHN Cc1cc2c(c(Br)c1)O[C@H](C)[C@@H]2N ZINC000043634255 343631906 /nfs/dbraw/zinc/63/19/06/343631906.db2.gz VTQCDWBSKHTOLY-MUWHJKNJSA-N 0 3 242.116 2.538 10 0 BFAEHN COc1ccc2cc([C@H](N)CF)ccc2c1 ZINC000309539013 343709382 /nfs/dbraw/zinc/70/93/82/343709382.db2.gz GMVDNNZWXAXABK-CYBMUJFWSA-N 0 3 219.259 2.818 10 0 BFAEHN Cc1ccccc1OCc1cc(CN)co1 ZINC000052667353 187271124 /nfs/dbraw/zinc/27/11/24/187271124.db2.gz GWRYJBYQGISFSR-UHFFFAOYSA-N 0 3 217.268 2.626 10 0 BFAEHN Cc1nc(CN)cc(-c2ccc(Cl)cc2)n1 ZINC000020388476 343772507 /nfs/dbraw/zinc/77/25/07/343772507.db2.gz JVSXIBCWEWZOAL-UHFFFAOYSA-N 0 3 233.702 2.564 10 0 BFAEHN Cc1nc(N)cc(NCc2ccccc2Cl)n1 ZINC000128413285 343787516 /nfs/dbraw/zinc/78/75/16/343787516.db2.gz JLACUOWBDGRJPX-UHFFFAOYSA-N 0 3 248.717 2.633 10 0 BFAEHN CNc1cc(N[C@H]2CCCC[C@@H]2C)nc(C)n1 ZINC000128542047 343787732 /nfs/dbraw/zinc/78/77/32/343787732.db2.gz UTLOKAOMCNESJO-ONGXEEELSA-N 0 3 234.347 2.817 10 0 BFAEHN CCCCCCNc1cc(N)nc(C2CC2)n1 ZINC000127229615 343787922 /nfs/dbraw/zinc/78/79/22/343787922.db2.gz MYYPJAZWQVCUKO-UHFFFAOYSA-N 0 3 234.347 2.928 10 0 BFAEHN NCc1cc(-c2ccccn2)nn1C1CCCC1 ZINC000231565979 343794329 /nfs/dbraw/zinc/79/43/29/343794329.db2.gz DHHMIXJJFHCXFS-UHFFFAOYSA-N 0 3 242.326 2.519 10 0 BFAEHN CC(C)(C)[C@@H]1CN[C@H](Cc2ccccc2)CO1 ZINC000063219800 187274190 /nfs/dbraw/zinc/27/41/90/187274190.db2.gz SVVRABSQMZSAGY-KGLIPLIRSA-N 0 3 233.355 2.632 10 0 BFAEHN NCc1cc(-c2ccsc2)nc(C2CC2)n1 ZINC000409440252 343851187 /nfs/dbraw/zinc/85/11/87/343851187.db2.gz WMDZXSPXUVZXBU-UHFFFAOYSA-N 0 3 231.324 2.541 10 0 BFAEHN C[C@@H]1C[C@H]1c1nc([C@@H]2CCCN2)cs1 ZINC000165607391 343937107 /nfs/dbraw/zinc/93/71/07/343937107.db2.gz OHVGRYTUBHDFFI-HLTSFMKQSA-N 0 3 208.330 2.691 10 0 BFAEHN C/C=C/CN[C@@H](C)c1c(C)nn(CC)c1C ZINC000384702629 343947771 /nfs/dbraw/zinc/94/77/71/343947771.db2.gz BDXDVSWEDBVPPY-PCGIRMHASA-N 0 3 221.348 2.747 10 0 BFAEHN CC(C)CCn1nc(CN)c2ccccc21 ZINC000070630844 343953460 /nfs/dbraw/zinc/95/34/60/343953460.db2.gz JETBDCTVRRKIQI-UHFFFAOYSA-N 0 3 217.316 2.541 10 0 BFAEHN N[C@H](c1ncccc1Cl)C1CCCC1 ZINC000236291900 344340273 /nfs/dbraw/zinc/34/02/73/344340273.db2.gz UZQNDRLJERFIGK-JTQLQIEISA-N 0 3 210.708 2.925 10 0 BFAEHN NC[C@@H](F)Cc1c(Cl)cccc1Cl ZINC000158068885 344374980 /nfs/dbraw/zinc/37/49/80/344374980.db2.gz DSOAPOGTERSFBH-LURJTMIESA-N 0 3 222.090 2.833 10 0 BFAEHN NC[C@H](F)Cc1csc2ccccc12 ZINC000158068115 344375035 /nfs/dbraw/zinc/37/50/35/344375035.db2.gz WZWQCBHTAKLPGH-SECBINFHSA-N 0 3 209.289 2.741 10 0 BFAEHN C[C@](F)(CN)Cc1ccccc1Cl ZINC000158238150 344571372 /nfs/dbraw/zinc/57/13/72/344571372.db2.gz GXOMQAUTKBWWEA-SNVBAGLBSA-N 0 3 201.672 2.569 10 0 BFAEHN NC[C@](F)(c1occc1Br)C1CC1 ZINC000158417616 344647180 /nfs/dbraw/zinc/64/71/80/344647180.db2.gz PWCIVJCXVGCMJV-SECBINFHSA-N 0 3 248.095 2.576 10 0 BFAEHN CC(C)(C)CC[C@@]1(C)NCCc2nc[nH]c21 ZINC000400423126 537856145 /nfs/dbraw/zinc/85/61/45/537856145.db2.gz YWIAOMPVRPFEMG-CYBMUJFWSA-N 0 3 221.348 2.597 10 0 BFAEHN Cc1ccc(NC(=O)[C@H](C)NCCC(C)C)cc1 ZINC000070204929 178747065 /nfs/dbraw/zinc/74/70/65/178747065.db2.gz XDYQMJGDQMOCBS-ZDUSSCGKSA-N 0 3 248.370 2.958 10 0 BFAEHN Cc1sc([C@@H](C)N)cc1Br ZINC000215753751 349919688 /nfs/dbraw/zinc/91/96/88/349919688.db2.gz JGWMTVVBRAUCSP-SCSAIBSYSA-N 0 3 220.135 2.839 10 0 BFAEHN C[C@H]1CCC[C@@H](N2CCC(=O)CC2)CC1 ZINC000235668068 344975717 /nfs/dbraw/zinc/97/57/17/344975717.db2.gz FXJMGPRPSPSWQV-NWDGAFQWSA-N 0 3 209.333 2.620 10 0 BFAEHN Cc1cc(C)n(C[C@@H](N)c2ccc(C)c(C)c2)n1 ZINC000011849792 345032587 /nfs/dbraw/zinc/03/25/87/345032587.db2.gz KGSTWLLNPWGOED-OAHLLOKOSA-N 0 3 243.354 2.817 10 0 BFAEHN CCOc1ccc2c(c1)OC(C)(C)C[C@@H]2N ZINC000011848976 345034269 /nfs/dbraw/zinc/03/42/69/345034269.db2.gz DZHWLZBIEMEZTK-NSHDSACASA-N 0 3 221.300 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/nfs/dbraw/zinc/14/23/19/170142319.db2.gz PYACZEYEAXRMJE-LURJTMIESA-N 0 3 203.207 2.774 10 0 BFAEHN CCN[C@@H](C)c1nc2c(cccc2C)[nH]1 ZINC000062366694 170143329 /nfs/dbraw/zinc/14/33/29/170143329.db2.gz JSRMNVUXVSOLDI-VIFPVBQESA-N 0 3 203.289 2.542 10 0 BFAEHN CCN[C@@H](C)c1nc2cccc(C)c2[nH]1 ZINC000062366694 170143330 /nfs/dbraw/zinc/14/33/30/170143330.db2.gz JSRMNVUXVSOLDI-VIFPVBQESA-N 0 3 203.289 2.542 10 0 BFAEHN CCN[C@@H](CC)C(=O)c1ccc(OC)c(C)c1C ZINC000071570500 170143899 /nfs/dbraw/zinc/14/38/99/170143899.db2.gz ISFVCPBAHLOKCX-ZDUSSCGKSA-N 0 3 249.354 2.883 10 0 BFAEHN CCN[C@H](c1cccs1)c1cncc(F)c1 ZINC000049576174 170149960 /nfs/dbraw/zinc/14/99/60/170149960.db2.gz DSWVFYBOMNNMEV-LBPRGKRZSA-N 0 3 236.315 2.981 10 0 BFAEHN CCN[C@@H]1CCCc2nc(C(C)C)ncc21 ZINC000050100876 170151324 /nfs/dbraw/zinc/15/13/24/170151324.db2.gz CKQWWDMKUPMZTP-LLVKDONJSA-N 0 3 219.332 2.587 10 0 BFAEHN CCN[C@@H]1C[C@H](C)Oc2ccc(F)cc21 ZINC000035749534 170153980 /nfs/dbraw/zinc/15/39/80/170153980.db2.gz SULWHFIWFAXNNS-GZMMTYOYSA-N 0 3 209.264 2.647 10 0 BFAEHN CCN[C@@H]1C[C@@H](C)Oc2ccc(C)cc21 ZINC000035749108 170153996 /nfs/dbraw/zinc/15/39/96/170153996.db2.gz RYWNTYCKDOGCNL-ZYHUDNBSSA-N 0 3 205.301 2.817 10 0 BFAEHN CCN[C@@H]1c2cccc(OC)c2S[C@H]1C ZINC000043636230 170155039 /nfs/dbraw/zinc/15/50/39/170155039.db2.gz LBHIVUJCIUMJQB-KWQFWETISA-N 0 3 223.341 2.840 10 0 BFAEHN CCN[C@@](C)(c1nc(C)cs1)C1CC1 ZINC000041061053 170155278 /nfs/dbraw/zinc/15/52/78/170155278.db2.gz GBQZFZHDKOVDMT-LLVKDONJSA-N 0 3 210.346 2.686 10 0 BFAEHN CCN[C@H](C(=O)c1ccccc1OC)C(C)C ZINC000071545736 170155661 /nfs/dbraw/zinc/15/56/61/170155661.db2.gz LPASYNHANBCXPZ-ZDUSSCGKSA-N 0 3 235.327 2.512 10 0 BFAEHN CCN[C@H](C)C(=O)c1ccc(OCC)c(C)c1 ZINC000071546015 170156874 /nfs/dbraw/zinc/15/68/74/170156874.db2.gz BBPIGWONZSQAPK-LLVKDONJSA-N 0 3 235.327 2.574 10 0 BFAEHN CCN[C@H](C)c1nc2cc(C)ccc2[nH]1 ZINC000062366055 170159973 /nfs/dbraw/zinc/15/99/73/170159973.db2.gz OKEIQDMOPDYPLC-SECBINFHSA-N 0 3 203.289 2.542 10 0 BFAEHN CCN[C@H](C)c1nc2ccc(C)cc2[nH]1 ZINC000062366055 170159975 /nfs/dbraw/zinc/15/99/75/170159975.db2.gz OKEIQDMOPDYPLC-SECBINFHSA-N 0 3 203.289 2.542 10 0 BFAEHN CCN[C@H](C)c1csc(-c2cccnc2)n1 ZINC000076784493 170160149 /nfs/dbraw/zinc/16/01/49/170160149.db2.gz PBBYFXGVFBULEK-SECBINFHSA-N 0 3 233.340 2.876 10 0 BFAEHN CCN[C@H](c1ccc(OCC)cc1)[C@@H]1CCCO1 ZINC000035541334 170164102 /nfs/dbraw/zinc/16/41/02/170164102.db2.gz LQYJRFNXYODNBM-LSDHHAIUSA-N 0 3 249.354 2.915 10 0 BFAEHN CCN[C@@H](c1ccoc1)c1ccccc1 ZINC000035540436 170165106 /nfs/dbraw/zinc/16/51/06/170165106.db2.gz HKMGXCDOAHYMQR-CYBMUJFWSA-N 0 3 201.269 2.979 10 0 BFAEHN CCN[C@H]1CCOc2ccc(OCC)cc21 ZINC000035654076 170168524 /nfs/dbraw/zinc/16/85/24/170168524.db2.gz CDBFAZOLVYYXEX-LBPRGKRZSA-N 0 3 221.300 2.518 10 0 BFAEHN CCN[C@H]1c2cc(Cl)ccc2O[C@@H]1C ZINC000043633406 170169369 /nfs/dbraw/zinc/16/93/69/170169369.db2.gz ZCJJSUNZEQRDJF-RDDDGLTNSA-N 0 3 211.692 2.772 10 0 BFAEHN CCN[C@H]1c2cc(C)c(C)cc2O[C@@H]1C ZINC000043634081 170169444 /nfs/dbraw/zinc/16/94/44/170169444.db2.gz LODNDXUAMQRDEB-ZWNOBZJWSA-N 0 3 205.301 2.735 10 0 BFAEHN CCNc1cc(CN(C)CC(C)(C)C)ccn1 ZINC000052729340 170171975 /nfs/dbraw/zinc/17/19/75/170171975.db2.gz MFNUMLYYIXYGGT-UHFFFAOYSA-N 0 3 235.375 2.991 10 0 BFAEHN CCNc1ccc(CN2C[C@H](C)C[C@H](C)C2)cn1 ZINC000050792002 170173933 /nfs/dbraw/zinc/17/39/33/170173933.db2.gz LTIQXOIUIJIZPX-BETUJISGSA-N 0 3 247.386 2.991 10 0 BFAEHN CCOC(=O)CCCN[C@H](C)c1ccc(C)o1 ZINC000070248060 170203066 /nfs/dbraw/zinc/20/30/66/170203066.db2.gz XLFVMIJSSYGBSZ-LLVKDONJSA-N 0 3 239.315 2.582 10 0 BFAEHN CCOCCCNCc1cccc(F)c1Cl ZINC000083374613 170381633 /nfs/dbraw/zinc/38/16/33/170381633.db2.gz CNKQOAFBUNFOSV-UHFFFAOYSA-N 0 3 245.725 2.995 10 0 BFAEHN CCOc1cc(OC)ccc1CNC(C)(C)C ZINC000062733090 170528345 /nfs/dbraw/zinc/52/83/45/170528345.db2.gz GOIZKOFFRBRJLT-UHFFFAOYSA-N 0 3 237.343 2.982 10 0 BFAEHN CC[C@@H]1CCCC[C@@H]1Oc1cc(CN)ccn1 ZINC000019270236 170968165 /nfs/dbraw/zinc/96/81/65/170968165.db2.gz VKVNMGFUBHJHDO-OLZOCXBDSA-N 0 3 234.343 2.888 10 0 BFAEHN CC[C@@H]1CO[C@H](c2cccc(Cl)c2)CN1 ZINC000036986285 171114831 /nfs/dbraw/zinc/11/48/31/171114831.db2.gz TXEGWKQBRWABQC-NEPJUHHUSA-N 0 3 225.719 2.780 10 0 BFAEHN CC[C@@H]1NC(C)(C)CO[C@@H]1c1ccccc1 ZINC000036986363 171145411 /nfs/dbraw/zinc/14/54/11/171145411.db2.gz XDZKPMNHPBCIDE-QWHCGFSZSA-N 0 3 219.328 2.905 10 0 BFAEHN CC[C@@](N)(c1ccccc1)c1cccnc1 ZINC000037761513 171193834 /nfs/dbraw/zinc/19/38/34/171193834.db2.gz FTUITWYGMXXOOI-CQSZACIVSA-N 0 3 212.296 2.694 10 0 BFAEHN CC[C@@]1(C)C[C@@H](N)c2cc(F)ccc2O1 ZINC000082507501 171206467 /nfs/dbraw/zinc/20/64/67/171206467.db2.gz PTSQCWZVGJPWEJ-PWSUYJOCSA-N 0 3 209.264 2.777 10 0 BFAEHN CC[C@H](C)CN[C@H]1COc2ccccc21 ZINC000070068784 171288248 /nfs/dbraw/zinc/28/82/48/171288248.db2.gz VDNUCOCRSNKOIB-JQWIXIFHSA-N 0 3 205.301 2.756 10 0 BFAEHN CC[C@H](C)NCC(=O)c1cc(C)ccc1OC ZINC000049827486 171339171 /nfs/dbraw/zinc/33/91/71/171339171.db2.gz YLUHSEZOZVJZAB-NSHDSACASA-N 0 3 235.327 2.574 10 0 BFAEHN CC[C@H](C)N[C@@H](C)C(=O)Nc1ccc(C)cc1 ZINC000070204847 171344985 /nfs/dbraw/zinc/34/49/85/171344985.db2.gz LFFRVKDQNHDGPK-RYUDHWBXSA-N 0 3 234.343 2.710 10 0 BFAEHN CC[C@H](C)[C@@H](C)NCc1ccccc1C(=O)OC ZINC000042553757 171365206 /nfs/dbraw/zinc/36/52/06/171365206.db2.gz MLELMJJOJKRLBZ-NWDGAFQWSA-N 0 3 249.354 2.997 10 0 BFAEHN CC[C@H](C)[C@H](N)C(=O)Nc1c(C)cccc1C ZINC000011960443 171396483 /nfs/dbraw/zinc/39/64/83/171396483.db2.gz HFBMDSYVUGNANG-CABZTGNLSA-N 0 3 234.343 2.615 10 0 BFAEHN CC[C@H](C)[C@H](N)c1nc2cc(F)c(F)cc2[nH]1 ZINC000035412283 171397509 /nfs/dbraw/zinc/39/75/09/171397509.db2.gz JUACSXWOSVUJMT-KGFZYKRKSA-N 0 3 239.269 2.887 10 0 BFAEHN CC[C@H](C)[C@H](N)c1nc2c(cccc2C)[nH]1 ZINC000043601044 171397544 /nfs/dbraw/zinc/39/75/44/171397544.db2.gz SREWFGBKDHTGGP-KWQFWETISA-N 0 3 217.316 2.917 10 0 BFAEHN CC[C@H](C)[C@H](N)c1nc2cccc(C)c2[nH]1 ZINC000043601044 171397545 /nfs/dbraw/zinc/39/75/45/171397545.db2.gz SREWFGBKDHTGGP-KWQFWETISA-N 0 3 217.316 2.917 10 0 BFAEHN CC[C@H]1CO[C@H](c2ccc(F)c(Cl)c2)CN1 ZINC000036672705 171674506 /nfs/dbraw/zinc/67/45/06/171674506.db2.gz RDQMGQFYFNZHII-CABZTGNLSA-N 0 3 243.709 2.919 10 0 BFAEHN CC[C@H]1NCCc2cc(F)c(F)c(F)c21 ZINC000062707504 171683057 /nfs/dbraw/zinc/68/30/57/171683057.db2.gz ZRHJORIWEKNORL-MRVPVSSYSA-N 0 3 215.218 2.701 10 0 BFAEHN CC[C@](C)(N)c1nc2c(s1)CCCCC2 ZINC000041059550 171696666 /nfs/dbraw/zinc/69/66/66/171696666.db2.gz MWPMBVVIQKNBAU-LBPRGKRZSA-N 0 3 224.373 2.996 10 0 BFAEHN CCc1ccccc1-c1ncc(CN)s1 ZINC000052201336 171870324 /nfs/dbraw/zinc/87/03/24/171870324.db2.gz AGLFYOKMXVOVID-UHFFFAOYSA-N 0 3 218.325 2.831 10 0 BFAEHN CCc1nc([C@@H](NC)C(C)C)sc1C ZINC000041060696 172003662 /nfs/dbraw/zinc/00/36/62/172003662.db2.gz KCPJPWXBIQPBOU-JTQLQIEISA-N 0 3 212.362 2.930 10 0 BFAEHN CCc1nc([C@@](C)(CC)NC)sc1C ZINC000041060654 172004182 /nfs/dbraw/zinc/00/41/82/172004182.db2.gz VHDZMNPHHIIPTD-LLVKDONJSA-N 0 3 212.362 2.859 10 0 BFAEHN CCc1nc([C@](C)(N)C(C)C)sc1C ZINC000041060228 172008962 /nfs/dbraw/zinc/00/89/62/172008962.db2.gz VIFDXCUVTBQTOG-LLVKDONJSA-N 0 3 212.362 2.844 10 0 BFAEHN CCc1nc2cc(N[C@@H]3CCN(C)C3)ccc2o1 ZINC000061989272 172012317 /nfs/dbraw/zinc/01/23/17/172012317.db2.gz RCEPBELMVSQTCO-LLVKDONJSA-N 0 3 245.326 2.506 10 0 BFAEHN CCn1c(CN)cc2cc(Cl)ccc21 ZINC000009239726 172144583 /nfs/dbraw/zinc/14/45/83/172144583.db2.gz VIRRWQJDDFNDNM-UHFFFAOYSA-N 0 3 208.692 2.773 10 0 BFAEHN CCn1cc([C@H](N)c2cccc(Cl)c2)cn1 ZINC000043469106 172199223 /nfs/dbraw/zinc/19/92/23/172199223.db2.gz RJKCFTFAACMRQP-GFCCVEGCSA-N 0 3 235.718 2.605 10 0 BFAEHN CCn1ccnc1NCCCc1ccccc1 ZINC000050608556 172227455 /nfs/dbraw/zinc/22/74/55/172227455.db2.gz NFVWAEZOLBQMLI-UHFFFAOYSA-N 0 3 229.327 2.948 10 0 BFAEHN CN1CCCC[C@@H]1CC(=O)c1ccccc1 ZINC000013554208 173004215 /nfs/dbraw/zinc/00/42/15/173004215.db2.gz FQVFLCHUMBRBAS-CYBMUJFWSA-N 0 3 217.312 2.744 10 0 BFAEHN CN1CCC[C@@H]1c1cc(N)ccc1Cl ZINC000071494178 173035960 /nfs/dbraw/zinc/03/59/60/173035960.db2.gz GGKKKRDBUJMFKQ-LLVKDONJSA-N 0 3 210.708 2.689 10 0 BFAEHN CN1CCC[C@H]1c1ccc(N)c(Cl)c1 ZINC000071494173 173060374 /nfs/dbraw/zinc/06/03/74/173060374.db2.gz QNKSMAKAJJOTFZ-NSHDSACASA-N 0 3 210.708 2.689 10 0 BFAEHN CN1CC[C@H](Nc2ccc(F)c(Cl)c2)C1 ZINC000061984909 173154859 /nfs/dbraw/zinc/15/48/59/173154859.db2.gz FAKPOEMZVDTUAC-VIFPVBQESA-N 0 3 228.698 2.595 10 0 BFAEHN CN1CC[C@H](Nc2cccc(Cl)c2F)C1 ZINC000061984919 173156377 /nfs/dbraw/zinc/15/63/77/173156377.db2.gz OFROZGJOQREKHY-QMMMGPOBSA-N 0 3 228.698 2.595 10 0 BFAEHN CNC(C)(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000061300084 173318487 /nfs/dbraw/zinc/31/84/87/173318487.db2.gz AEKMDQGJLSSYIF-UHFFFAOYSA-N 0 3 248.370 2.921 10 0 BFAEHN CNCc1c(C)cc(C)nc1OC(C)(C)C ZINC000051527194 173384350 /nfs/dbraw/zinc/38/43/50/173384350.db2.gz JEEMUAOPAXABPX-UHFFFAOYSA-N 0 3 222.332 2.595 10 0 BFAEHN CNCc1c(Cl)cccc1-n1cc(C)cn1 ZINC000037677761 173385269 /nfs/dbraw/zinc/38/52/69/173385269.db2.gz KTMKFNLTRDBCBL-UHFFFAOYSA-N 0 3 235.718 2.554 10 0 BFAEHN CNCc1cc(F)ccc1N1C[C@H]2CC[C@@H]1C2 ZINC000049716462 173386715 /nfs/dbraw/zinc/38/67/15/173386715.db2.gz CADCDTGNTGEENW-GXFFZTMASA-N 0 3 234.318 2.534 10 0 BFAEHN CNCc1cc(COc2ccccc2)oc1C ZINC000052668182 173387378 /nfs/dbraw/zinc/38/73/78/173387378.db2.gz BXDZJEFUQBCNQP-UHFFFAOYSA-N 0 3 231.295 2.886 10 0 BFAEHN CNCc1cc2ccccc2c(OCC2CC2)n1 ZINC000051543349 173388017 /nfs/dbraw/zinc/38/80/17/173388017.db2.gz BATPYKLUHIZZMU-UHFFFAOYSA-N 0 3 242.322 2.743 10 0 BFAEHN CNCc1ccc(-c2ccc(F)c(F)c2)o1 ZINC000036819066 173388019 /nfs/dbraw/zinc/38/80/19/173388019.db2.gz WOESKKUKNGYXQI-UHFFFAOYSA-N 0 3 223.222 2.944 10 0 BFAEHN CNCc1ccc(-c2cncc(F)c2)cc1F ZINC000049576719 173388065 /nfs/dbraw/zinc/38/80/65/173388065.db2.gz YOHPEPFIIRCOLP-UHFFFAOYSA-N 0 3 234.249 2.746 10 0 BFAEHN CNCc1cccc(Oc2cccc(C)c2)n1 ZINC000051547861 173389531 /nfs/dbraw/zinc/38/95/31/173389531.db2.gz MVVNNWAITLFBGD-UHFFFAOYSA-N 0 3 228.295 2.902 10 0 BFAEHN 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