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)(C)OC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000329065042 518800190 /nfs/dbraw/zinc/80/01/90/518800190.db2.gz XNSKXRCKTPAFOE-UHFFFAOYSA-N 0 0 251.330 2.983 40 0 CFABRN S=C(NCCCc1ccco1)Nc1cccnc1 ZINC000225805830 534458422 /nfs/dbraw/zinc/45/84/22/534458422.db2.gz NJKDZDHEXCJRSJ-UHFFFAOYSA-N 0 0 261.350 2.594 40 0 CFABRN Oc1ccccc1NC(=S)NCc1ccccc1 ZINC000010747981 534457576 /nfs/dbraw/zinc/45/75/76/534457576.db2.gz ONLJBIAWQANSTH-UHFFFAOYSA-N 0 0 258.346 2.879 40 0 CFABRN CCCCCNC(=O)C(=O)Nc1ccc(OCCC)cc1 ZINC000192679397 520186973 /nfs/dbraw/zinc/18/69/73/520186973.db2.gz NOWIDFUMWPTCCH-UHFFFAOYSA-N 0 0 292.379 2.720 40 0 CFABRN CC1(C)CC(=O)C2=C(COCc3ccccc3)NN[C@H]2C1 ZINC000228929977 520274556 /nfs/dbraw/zinc/27/45/56/520274556.db2.gz QYSNCXAFOMMYKF-BBRMVZONSA-N 0 0 286.375 2.536 40 0 CFABRN CCOC(=O)c1c(F)cccc1I ZINC000035090747 521406855 /nfs/dbraw/zinc/40/68/55/521406855.db2.gz BMTCVMFXZCEZHE-UHFFFAOYSA-N 0 0 294.063 2.607 40 0 CFABRN O=C(Oc1ccccc1)c1cc2cccc(O)c2oc1=O ZINC000408719337 534569963 /nfs/dbraw/zinc/56/99/63/534569963.db2.gz CJGICNPDSKXRGB-UHFFFAOYSA-N 0 0 282.251 2.718 40 0 CFABRN CCc1ccc(NC(=O)C(=O)NC2CCC(C)CC2)cc1 ZINC000078701527 523966823 /nfs/dbraw/zinc/96/68/23/523966823.db2.gz FFSNDXVKZNGJLO-UHFFFAOYSA-N 0 0 288.391 2.882 40 0 CFABRN FC(F)c1n[nH]c(C(F)F)c1I ZINC000072339176 526267792 /nfs/dbraw/zinc/26/77/92/526267792.db2.gz NDDHHVSTBDEDMJ-UHFFFAOYSA-N 0 0 293.989 2.890 40 0 CFABRN Ic1cnn(CC2CCCC2)c1 ZINC000070679453 526426670 /nfs/dbraw/zinc/42/66/70/526426670.db2.gz OLFWYHNTALXFAE-UHFFFAOYSA-N 0 0 276.121 2.678 40 0 CFABRN CCOC(=O)C[C@H](n1nc(C)cc1C)C(F)(F)F ZINC000685936772 545574607 /nfs/dbraw/zinc/57/46/07/545574607.db2.gz XNJCXTSXEQJGTQ-VIFPVBQESA-N 0 0 264.247 2.557 40 0 CFABRN CCOC(=O)[C@@H]1C[C@H]1CN(C(=O)OC(C)(C)C)C1CC1 ZINC000685937480 545574931 /nfs/dbraw/zinc/57/49/31/545574931.db2.gz XHHRENKKLGNIIP-CMPLNLGQSA-N 0 0 283.368 2.585 40 0 CFABRN CN(C)c1nc2ccc(Br)cc2cc1C=O ZINC000685937566 545575353 /nfs/dbraw/zinc/57/53/53/545575353.db2.gz RSCUXKAUPGPHMT-UHFFFAOYSA-N 0 0 279.137 2.876 40 0 CFABRN Cc1cc(N2C[C@H](C)O[C@@H](C)C2)nc2c(O)cccc12 ZINC000685938506 545575521 /nfs/dbraw/zinc/57/55/21/545575521.db2.gz WEWUHPLPGOUVOP-RYUDHWBXSA-N 0 0 272.348 2.862 40 0 CFABRN CCCOc1ccc(CC(=S)N2CCOCC2)cc1 ZINC000685937812 545575528 /nfs/dbraw/zinc/57/55/28/545575528.db2.gz SWTHHZCCLZRIDG-UHFFFAOYSA-N 0 0 279.405 2.678 40 0 CFABRN CC[C@H](C)OC(=O)c1snnc1-c1cccnc1 ZINC000223849632 570313695 /nfs/dbraw/zinc/31/36/95/570313695.db2.gz DQJZTAKEIKJDKB-QMMMGPOBSA-N 0 0 263.322 2.555 40 0 CFABRN FC(F)(F)c1[nH]nc(Br)c1Br ZINC000095642576 617877771 /nfs/dbraw/zinc/87/77/71/617877771.db2.gz VHHYNYQILBLCLP-UHFFFAOYSA-N 0 0 293.868 2.954 40 0 CFABRN COC[C@H](C)NC(=O)c1ccc2sc(Cl)nc2c1 ZINC000222567138 230397832 /nfs/dbraw/zinc/39/78/32/230397832.db2.gz KXCMQVACWUKLOW-ZETCQYMHSA-N 0 0 284.768 2.714 40 0 CFABRN Cc1nc(-c2nnsc2C(=O)OC2CCCCC2)co1 ZINC000223858940 230399040 /nfs/dbraw/zinc/39/90/40/230399040.db2.gz IFYUTLQJOWXKDG-UHFFFAOYSA-N 0 0 293.348 2.991 40 0 CFABRN N[C@H](c1nnc(-c2ccc(F)cc2)[nH]1)c1ccccc1 ZINC000095533374 185005529 /nfs/dbraw/zinc/00/55/29/185005529.db2.gz CBXATTFVSUQOHV-ZDUSSCGKSA-N 0 0 268.295 2.659 40 0 CFABRN COc1cccc([C@H](N)c2n[nH]c(-c3ccccc3C)n2)c1 ZINC000095533575 185005594 /nfs/dbraw/zinc/00/55/94/185005594.db2.gz IGUAHHXOQSUTNY-HNNXBMFYSA-N 0 0 294.358 2.837 40 0 CFABRN COc1ccc([C@@H](N)c2nnc(-c3ccccc3C)[nH]2)cc1 ZINC000095533716 185006948 /nfs/dbraw/zinc/00/69/48/185006948.db2.gz DVSIIOQRXVUXMO-OAHLLOKOSA-N 0 0 294.358 2.837 40 0 CFABRN COc1cccc(-c2nc([C@@H](N)c3ccc(F)cc3)n[nH]2)c1 ZINC000095533259 185007309 /nfs/dbraw/zinc/00/73/09/185007309.db2.gz PBRHYIDKGILWCE-AWEZNQCLSA-N 0 0 298.321 2.668 40 0 CFABRN CSc1ccc([C@@H](O)CCC2OCCCO2)cc1 ZINC000095728556 185021447 /nfs/dbraw/zinc/02/14/47/185021447.db2.gz QDXHKAKFTOSTHN-ZDUSSCGKSA-N 0 0 268.378 2.985 40 0 CFABRN CCCCOc1cccc(C(=O)C(=O)OCC)c1 ZINC000095730599 185022517 /nfs/dbraw/zinc/02/25/17/185022517.db2.gz HQRWNYINWUGZFW-UHFFFAOYSA-N 0 0 250.294 2.611 40 0 CFABRN CCOC[C@]12CCCO[C@@H]1CCN(Cc1nccs1)C2 ZINC000096039323 185068808 /nfs/dbraw/zinc/06/88/08/185068808.db2.gz WFINKTBRGBJVHM-UKRRQHHQSA-N 0 0 296.436 2.551 40 0 CFABRN CCOC[C@@H]1CN(Cc2ccsc2)Cc2ncn(C)c21 ZINC000096044812 185071202 /nfs/dbraw/zinc/07/12/02/185071202.db2.gz XDNOEJRRSTXRGI-ZDUSSCGKSA-N 0 0 291.420 2.618 40 0 CFABRN CCOC[C@@H]1CN(Cc2cccs2)Cc2c1cnn2C ZINC000096044596 185071747 /nfs/dbraw/zinc/07/17/47/185071747.db2.gz JKEBUWNGZFCJGQ-LBPRGKRZSA-N 0 0 291.420 2.618 40 0 CFABRN CCOc1cccc(C(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)c1 ZINC000096045946 185072070 /nfs/dbraw/zinc/07/20/70/185072070.db2.gz LRTUFGOCXIDBPY-NOLJZWGESA-N 0 0 289.375 2.725 40 0 CFABRN CCOC[C@H]1Cn2nccc2CN(Cc2cccs2)C1 ZINC000096059206 185079458 /nfs/dbraw/zinc/07/94/58/185079458.db2.gz YSLYKWBXTWTUGE-CYBMUJFWSA-N 0 0 291.420 2.613 40 0 CFABRN CCOC[C@@H]1Cn2ccnc2CN(CCc2ccccc2)C1 ZINC000096066816 185083752 /nfs/dbraw/zinc/08/37/52/185083752.db2.gz BRKXUNBRKFTLSX-KRWDZBQOSA-N 0 0 299.418 2.594 40 0 CFABRN CC[C@H]1CO[C@@]2(C1)CCCN(C(=O)c1c(C)noc1C)C2 ZINC000096073342 185088430 /nfs/dbraw/zinc/08/84/30/185088430.db2.gz WEAMZPFFYZAPRQ-CZUORRHYSA-N 0 0 292.379 2.713 40 0 CFABRN CC[C@@H]1CO[C@]2(C1)CCCN(C(=O)c1c(C)noc1C)C2 ZINC000096073345 185088817 /nfs/dbraw/zinc/08/88/17/185088817.db2.gz WEAMZPFFYZAPRQ-BBRMVZONSA-N 0 0 292.379 2.713 40 0 CFABRN CCO[C@H]1CCN(c2ncccn2)[C@H]1Cc1ccccc1 ZINC000096100713 185097967 /nfs/dbraw/zinc/09/79/67/185097967.db2.gz SSWYELRECDFOEW-HOTGVXAUSA-N 0 0 283.375 2.703 40 0 CFABRN C[C@@H]1c2ncc(COc3cccnc3)n2CCN1C1CCC1 ZINC000096109852 185099564 /nfs/dbraw/zinc/09/95/64/185099564.db2.gz KCSGAXGEMUTHPI-CYBMUJFWSA-N 0 0 298.390 2.786 40 0 CFABRN CCOC(=O)Cc1ccc(OC)c(Br)c1 ZINC000083229499 178362772 /nfs/dbraw/zinc/36/27/72/178362772.db2.gz YMZZEMPQYJBPFT-UHFFFAOYSA-N 0 0 273.126 2.563 40 0 CFABRN COC(=O)c1cc(-c2cc(Cl)c(OC)cc2OC)[nH]n1 ZINC000083183148 178350777 /nfs/dbraw/zinc/35/07/77/178350777.db2.gz DJMNSRZYERVYLO-UHFFFAOYSA-N 0 0 296.710 2.534 40 0 CFABRN Cc1ccc2c(=O)c(I)c[nH]c2c1C ZINC000072207173 346924196 /nfs/dbraw/zinc/92/41/96/346924196.db2.gz DHCRQSDGFOWBIN-UHFFFAOYSA-N 0 0 299.111 2.750 40 0 CFABRN Cc1ncncc1-c1nnc(-c2ccc(F)cc2)o1 ZINC000216604446 282225223 /nfs/dbraw/zinc/22/52/23/282225223.db2.gz WCWSUZWARRWKRQ-UHFFFAOYSA-N 0 0 256.240 2.641 40 0 CFABRN COC(=O)c1csc(NCc2ccc(F)cc2)n1 ZINC000083483551 178510889 /nfs/dbraw/zinc/51/08/89/178510889.db2.gz LUKMNKDALLXEDZ-UHFFFAOYSA-N 0 0 266.297 2.681 40 0 CFABRN Cc1nc(CNC(=O)c2ccc(C(C)(C)C)cc2)no1 ZINC000006320388 346214067 /nfs/dbraw/zinc/21/40/67/346214067.db2.gz ZYKSWWOOCLRZFP-UHFFFAOYSA-N 0 0 273.336 2.606 40 0 CFABRN Cc1ccc(-n2cccc2/C=C2/NC(=O)N(C)C2=O)cc1C ZINC000006966766 346216287 /nfs/dbraw/zinc/21/62/87/346216287.db2.gz HQSYGZMYPIRBSA-XNTDXEJSSA-N 0 0 295.342 2.617 40 0 CFABRN O=C(Nc1cccnc1)c1ccc(N2CCCC2)cc1 ZINC000007383561 346217877 /nfs/dbraw/zinc/21/78/77/346217877.db2.gz QARYMINFNBRBJS-UHFFFAOYSA-N 0 0 267.332 2.934 40 0 CFABRN O=C(Nc1ccc(Cl)cc1)N1CCCN2CCCN=C21 ZINC000019014912 346242324 /nfs/dbraw/zinc/24/23/24/346242324.db2.gz WTLMPHGXHNRLEV-UHFFFAOYSA-N 0 0 292.770 2.639 40 0 CFABRN CCN(CC)C(=S)Nc1cccc2cnncc21 ZINC000033738297 346313071 /nfs/dbraw/zinc/31/30/71/346313071.db2.gz WKNZBPGZOKSFBC-UHFFFAOYSA-N 0 0 260.366 2.668 40 0 CFABRN COc1cc(-c2nc(-c3ccc(F)cc3)n[nH]2)ccc1O ZINC000085384061 179046422 /nfs/dbraw/zinc/04/64/22/179046422.db2.gz IXQRVEYURIBCKW-UHFFFAOYSA-N 0 0 285.278 2.992 40 0 CFABRN CCCS(=O)(=O)c1ccc(C=O)c2ccccc21 ZINC000085390899 179047750 /nfs/dbraw/zinc/04/77/50/179047750.db2.gz BPNHPSIPCWFAAU-UHFFFAOYSA-N 0 0 262.330 2.836 40 0 CFABRN O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1C=CN=N1 ZINC000039206694 346342382 /nfs/dbraw/zinc/34/23/82/346342382.db2.gz CJTBNVDQMHOEHM-VIFPVBQESA-N 0 0 271.198 2.872 40 0 CFABRN NC(=S)c1cc(Br)ccc1OC(F)F ZINC000085397016 179050108 /nfs/dbraw/zinc/05/01/08/179050108.db2.gz RNFKVVISZAWDDI-UHFFFAOYSA-N 0 0 282.109 2.685 40 0 CFABRN CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3C)c[nH]c21 ZINC000044599028 346395937 /nfs/dbraw/zinc/39/59/37/346395937.db2.gz MXOMMSACCVSNMT-JYRVWZFOSA-N 0 0 299.399 2.760 40 0 CFABRN O=C(CCn1ccnc1)Cc1ccc(Br)cc1 ZINC000085473352 179077891 /nfs/dbraw/zinc/07/78/91/179077891.db2.gz HMTSNPXAZGRFEU-UHFFFAOYSA-N 0 0 293.164 2.848 40 0 CFABRN CCOC(=O)c1cn(-c2ccc(C(C)(C)C)cc2)nn1 ZINC000585143338 539543098 /nfs/dbraw/zinc/54/30/98/539543098.db2.gz DGEZEJWOMHVPOV-UHFFFAOYSA-N 0 0 273.336 2.742 40 0 CFABRN COc1ccc(C(=O)NCCSC(C)(C)C)cc1 ZINC000066739039 346775757 /nfs/dbraw/zinc/77/57/57/346775757.db2.gz QMHZEKZQNVRMSZ-UHFFFAOYSA-N 0 0 267.394 2.957 40 0 CFABRN O=c1ccc(-c2ccccc2OC(F)(F)F)c[nH]1 ZINC000096312031 347701256 /nfs/dbraw/zinc/70/12/56/347701256.db2.gz PUFDFPRZSMSBIU-UHFFFAOYSA-N 0 0 255.195 2.941 40 0 CFABRN COc1ccc(-c2nc3c(ncnc3Cl)[nH]2)cc1 ZINC000096311435 347701380 /nfs/dbraw/zinc/70/13/80/347701380.db2.gz ILUIIXMODHBJOH-UHFFFAOYSA-N 0 0 260.684 2.682 40 0 CFABRN COc1cc(-c2ccc(O)c(C=O)c2)cc(OC)c1OC ZINC000096312836 347701419 /nfs/dbraw/zinc/70/14/19/347701419.db2.gz VOOJGVIEWKFVLF-UHFFFAOYSA-N 0 0 288.299 2.898 40 0 CFABRN CC(C)(C)NC(=S)Nc1ccc2ncncc2c1 ZINC000107972038 347738120 /nfs/dbraw/zinc/73/81/20/347738120.db2.gz DFABAVUCHMNYMK-UHFFFAOYSA-N 0 0 260.366 2.715 40 0 CFABRN Nc1ccc(OC(F)(F)F)cc1C(=O)C(F)(F)F ZINC000103593870 185850733 /nfs/dbraw/zinc/85/07/33/185850733.db2.gz QDTYJKHLFFVMHY-UHFFFAOYSA-N 0 0 273.132 2.912 40 0 CFABRN COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@H]1CC(C)C ZINC000252481877 348296309 /nfs/dbraw/zinc/29/63/09/348296309.db2.gz CUMNFEXUWSCHGF-NHYWBVRUSA-N 0 0 285.384 2.879 40 0 CFABRN C[N@@H+]1C[C@H](C(=O)[O-])C[C@H]1c1ccc(Br)cc1 ZINC000257784931 348307225 /nfs/dbraw/zinc/30/72/25/348307225.db2.gz LJDMREXUBCRUQH-KOLCDFICSA-N 0 0 284.153 2.527 40 0 CFABRN FC1(F)CCN(c2cc(Cl)nc(C3CC3)n2)C1 ZINC000313327943 348422747 /nfs/dbraw/zinc/42/27/47/348422747.db2.gz WQMSMMHBRXYHMZ-UHFFFAOYSA-N 0 0 259.687 2.853 40 0 CFABRN COC(=O)c1cccc(-n2nc(C(C)(C)C)cc2N)c1 ZINC000087493672 179435469 /nfs/dbraw/zinc/43/54/69/179435469.db2.gz XJOZAGWPSARAME-UHFFFAOYSA-N 0 0 273.336 2.539 40 0 CFABRN Brc1cc([C@@H]2COc3ccccc3O2)ncn1 ZINC000409429836 348601234 /nfs/dbraw/zinc/60/12/34/348601234.db2.gz JUJBEFZNXHKQCB-NSHDSACASA-N 0 0 293.120 2.752 40 0 CFABRN Clc1cc(N(C2CC2)[C@H]2CCSC2)ncn1 ZINC000409427457 348601308 /nfs/dbraw/zinc/60/13/08/348601308.db2.gz FGXYVWXADFUTBI-VIFPVBQESA-N 0 0 255.774 2.604 40 0 CFABRN COC(=O)c1cc(-c2ccc(Br)s2)ncn1 ZINC000575621880 348670329 /nfs/dbraw/zinc/67/03/29/348670329.db2.gz ABIFOJYWSJRSLB-UHFFFAOYSA-N 0 0 299.149 2.754 40 0 CFABRN O=C(c1cscn1)N1CCC(Cc2ccncc2)CC1 ZINC000585180247 348737648 /nfs/dbraw/zinc/73/76/48/348737648.db2.gz UFYJXXKPKGJMIV-UHFFFAOYSA-N 0 0 287.388 2.633 40 0 CFABRN CC(C)(C)OC(=O)n1ncc2ccc(NC#N)cc21 ZINC000089195711 179751082 /nfs/dbraw/zinc/75/10/82/179751082.db2.gz IZJIWRSTFIAAPI-UHFFFAOYSA-N 0 0 258.281 2.712 40 0 CFABRN CC(=O)c1cc(OCc2ccccc2)cc(N)c1O ZINC000090598164 180010015 /nfs/dbraw/zinc/01/00/15/180010015.db2.gz VHNDAASEYRABBJ-UHFFFAOYSA-N 0 0 257.289 2.756 40 0 in-vitro CFABRN CC[NH+](CC)[C@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000107843973 186195057 /nfs/dbraw/zinc/19/50/57/186195057.db2.gz LHRMUUWYOJBLBB-GFCCVEGCSA-N 0 0 255.745 2.678 40 0 CFABRN CC[NH+](CC)[C@@H](Cc1ccc(OC)c(Cl)c1)C(=O)[O-] ZINC000107843711 186195272 /nfs/dbraw/zinc/19/52/72/186195272.db2.gz OKVOJUNUMRBXBT-LBPRGKRZSA-N 0 0 285.771 2.686 40 0 CFABRN C[C@H](c1nc(-c2cccs2)no1)N1C[C@H](C)O[C@@H](C)C1 ZINC000109022457 186239442 /nfs/dbraw/zinc/23/94/42/186239442.db2.gz NYYVPKHCEVCJBZ-GARJFASQSA-N 0 0 293.392 2.968 40 0 CFABRN C[C@@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)NCC[C@@H]1CCCO1 ZINC000110597741 186304707 /nfs/dbraw/zinc/30/47/07/186304707.db2.gz NEMJKDHXIMQPRF-APIJFGDWSA-N 0 0 283.412 2.656 40 0 CFABRN COc1ccc(-c2nc(-c3ccco3)no2)cc1N ZINC000111310038 186394993 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190002631 /nfs/dbraw/zinc/00/26/31/190002631.db2.gz ACFVTLJIIWNFLR-UHFFFAOYSA-N 0 0 269.299 2.805 40 0 CFABRN CCCn1ccc(NCc2cnn(C(C)C)c2C)n1 ZINC000256050717 190002863 /nfs/dbraw/zinc/00/28/63/190002863.db2.gz GFOVIZXGAXWDDE-UHFFFAOYSA-N 0 0 261.373 2.991 40 0 CFABRN FC(F)(F)Cn1ccc(CNCc2cccs2)n1 ZINC000256050199 190003010 /nfs/dbraw/zinc/00/30/10/190003010.db2.gz DDAMXWBSUZSMDG-UHFFFAOYSA-N 0 0 275.299 2.797 40 0 CFABRN Cc1cc(NCc2cnn(C3CCCC3)c2)n(C)n1 ZINC000256050891 190003040 /nfs/dbraw/zinc/00/30/40/190003040.db2.gz GXDCZXQBZBBWLD-UHFFFAOYSA-N 0 0 259.357 2.652 40 0 CFABRN CC[C@H](C)n1nccc1CNc1cc(C)nn1CC ZINC000256050269 190003281 /nfs/dbraw/zinc/00/32/81/190003281.db2.gz DJXJKERICWTWKO-LBPRGKRZSA-N 0 0 261.373 2.991 40 0 CFABRN Cc1nn(C(F)F)cc1NCc1cccc(O)c1 ZINC000256050370 190003308 /nfs/dbraw/zinc/00/33/08/190003308.db2.gz DUETWIRUXQMRBR-UHFFFAOYSA-N 0 0 253.252 2.904 40 0 CFABRN CCCn1ccc(CNCc2cc(F)ccc2F)n1 ZINC000256050421 190003378 /nfs/dbraw/zinc/00/33/78/190003378.db2.gz 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371833730 /nfs/dbraw/zinc/83/37/30/371833730.db2.gz TXPFBEQINUTJBX-UHFFFAOYSA-N 0 0 278.421 2.764 40 0 CFABRN CCOC(=O)C(=O)N[C@@H](Cc1ccccc1)c1ccccc1 ZINC000003671194 371814439 /nfs/dbraw/zinc/81/44/39/371814439.db2.gz SNLUJTGYMDEEFV-INIZCTEOSA-N 0 0 297.354 2.650 40 0 CFABRN O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1 ZINC000005368587 371880096 /nfs/dbraw/zinc/88/00/96/371880096.db2.gz MXXWOMGUGJBKIW-PORYWJCVSA-N 0 0 285.343 2.997 40 0 biogenic,in-vitro CFABRN c1ccc(-c2[nH]nc3nc4c(nc32)CCCC4)cc1 ZINC000005478969 371882952 /nfs/dbraw/zinc/88/29/52/371882952.db2.gz WOKNFSJGUQNJOU-UHFFFAOYSA-N 0 0 250.305 2.899 40 0 CFABRN Cc1ccc(N2O[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]2c2ccco2)cc1 ZINC000004205972 371841971 /nfs/dbraw/zinc/84/19/71/371841971.db2.gz YJNDLSHOHGODFM-HZSPNIEDSA-N 0 0 298.298 2.562 40 0 CFABRN CC(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)cc1 ZINC000006515682 371890424 /nfs/dbraw/zinc/89/04/24/371890424.db2.gz SPBMEJVHUSFTSH-UHFFFAOYSA-N 0 0 291.420 2.756 40 0 CFABRN CCN1c2ccccc2[C@@]2(Nc3ccccc3CO2)C1=O ZINC000010157807 371902386 /nfs/dbraw/zinc/90/23/86/371902386.db2.gz VZVAEBGCZPUVGB-KRWDZBQOSA-N 0 0 280.327 2.848 40 0 CFABRN CCc1nccn1CCCNC(=O)c1ccc(Cl)cc1 ZINC000010361113 371906250 /nfs/dbraw/zinc/90/62/50/371906250.db2.gz GRHZWUXECHUVCV-UHFFFAOYSA-N 0 0 291.782 2.919 40 0 CFABRN Cc1ccc2[nH]c(=O)c(CNc3ccc(O)cc3O)cc2c1 ZINC000012144339 371945660 /nfs/dbraw/zinc/94/56/60/371945660.db2.gz FVNJLAGROZBWNH-UHFFFAOYSA-N 0 0 296.326 2.860 40 0 CFABRN Cc1occc1-c1nn(Cc2ccccc2F)c(=O)o1 ZINC000012115897 371946075 /nfs/dbraw/zinc/94/60/75/371946075.db2.gz ZYJGCUKPLNFFLK-UHFFFAOYSA-N 0 0 274.251 2.592 40 0 CFABRN O=C(NCc1cc(C2CC2)n[nH]1)C1(c2ccccc2F)CC1 ZINC000012146877 371946231 /nfs/dbraw/zinc/94/62/31/371946231.db2.gz WRXFNPQAGQFXPI-UHFFFAOYSA-N 0 0 299.349 2.774 40 0 CFABRN CCc1[nH]c2ccc(C(=O)N[C@H]3CCCOC3)cc2c1C ZINC000012183121 371947326 /nfs/dbraw/zinc/94/73/26/371947326.db2.gz MTGSORGTTULHLS-ZDUSSCGKSA-N 0 0 286.375 2.948 40 0 CFABRN COC(=O)[C@H]1CCc2ccccc2N1C(=O)C(C)(C)C ZINC000012156109 371948203 /nfs/dbraw/zinc/94/82/03/371948203.db2.gz FKYINVZQOLGICC-CYBMUJFWSA-N 0 0 275.348 2.554 40 0 CFABRN CCc1[nH]c2ccc(C(=O)N[C@@H]3CCCOC3)cc2c1C ZINC000012183117 371948607 /nfs/dbraw/zinc/94/86/07/371948607.db2.gz MTGSORGTTULHLS-CYBMUJFWSA-N 0 0 286.375 2.948 40 0 CFABRN COC(=O)c1c(C)n(C[C@@H]2CCCO2)c2ccc(O)cc21 ZINC000012372332 371955860 /nfs/dbraw/zinc/95/58/60/371955860.db2.gz NXVKJDTVRCTTGX-LBPRGKRZSA-N 0 0 289.331 2.621 40 0 biogenic,in-vitro CFABRN Cc1ccc(-c2nnc([C@@H](C)NC(=O)N3CCCC3)[nH]2)cc1 ZINC000013565292 372032590 /nfs/dbraw/zinc/03/25/90/372032590.db2.gz KNHNGNJFFICLSN-GFCCVEGCSA-N 0 0 299.378 2.647 40 0 CFABRN CCOc1ccc(C(=O)NCCCOC(C)C)cc1C ZINC000013582402 372033403 /nfs/dbraw/zinc/03/34/03/372033403.db2.gz GKLBFSZXDZGFHK-UHFFFAOYSA-N 0 0 279.380 2.939 40 0 CFABRN COc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)cc1 ZINC000013646453 372037523 /nfs/dbraw/zinc/03/75/23/372037523.db2.gz DPEGSPHBWXOIOD-OLZOCXBDSA-N 0 0 277.364 2.721 40 0 CFABRN Cc1cc(C=O)c(C)n1NC(=O)c1cccc(Cl)c1 ZINC000013633477 372037769 /nfs/dbraw/zinc/03/77/69/372037769.db2.gz MIMPYUAGSRMVEZ-UHFFFAOYSA-N 0 0 276.723 2.955 40 0 CFABRN COc1ccccc1C(=O)NCCN(C)c1ccccc1 ZINC000013676507 372039365 /nfs/dbraw/zinc/03/93/65/372039365.db2.gz XMHTXUDVJFLAGJ-UHFFFAOYSA-N 0 0 284.359 2.561 40 0 CFABRN NC(=O)Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000013715545 372042775 /nfs/dbraw/zinc/04/27/75/372042775.db2.gz FWUFEPWLGKZPAQ-UHFFFAOYSA-N 0 0 288.734 2.620 40 0 CFABRN Cc1ccnc(NC(=S)NCc2ccc(Cl)cc2)n1 ZINC000013786269 372049706 /nfs/dbraw/zinc/04/97/06/372049706.db2.gz WOIKJSILDHYEFM-UHFFFAOYSA-N 0 0 292.795 2.925 40 0 CFABRN OCCN(Cc1cccs1)Cc1ccccc1F ZINC000013997407 372056145 /nfs/dbraw/zinc/05/61/45/372056145.db2.gz SZIZVQDCTDVPKX-UHFFFAOYSA-N 0 0 265.353 2.882 40 0 CFABRN Cc1ccc(NC(=O)Cc2csc(N)n2)c(C)c1 ZINC000013998694 372056176 /nfs/dbraw/zinc/05/61/76/372056176.db2.gz MKCWQLZIJGBNMY-UHFFFAOYSA-N 0 0 261.350 2.523 40 0 CFABRN CCCC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000016737550 372117464 /nfs/dbraw/zinc/11/74/64/372117464.db2.gz WUDNFYFCPTUWFY-LBPRGKRZSA-N 0 0 298.770 2.512 40 0 CFABRN CC=CC(=O)Nc1ccc(C(=O)Nc2c(C)n[nH]c2C)cc1 ZINC000014404495 372068777 /nfs/dbraw/zinc/06/87/77/372068777.db2.gz BOOPTNDGPMXTFV-SNAWJCMRSA-N 0 0 298.346 2.793 40 0 CFABRN CC[C@@H](C)NC(=O)[C@@H](CC)Oc1ccc(OC)cc1 ZINC000014397065 372069131 /nfs/dbraw/zinc/06/91/31/372069131.db2.gz OLBIEZGSISKDLK-BXUZGUMPSA-N 0 0 265.353 2.767 40 0 CFABRN Cc1ccccc1NC(=O)C[C@H]1Nc2ccccc2OC1=O ZINC000014608254 372070142 /nfs/dbraw/zinc/07/01/42/372070142.db2.gz GWOAZMNIGNTPFB-CQSZACIVSA-N 0 0 296.326 2.723 40 0 CFABRN Cc1cc2ccccn2c1C(=O)NC(=O)c1ccccc1 ZINC000016778630 372119421 /nfs/dbraw/zinc/11/94/21/372119421.db2.gz JDAVTMVSONRJSX-UHFFFAOYSA-N 0 0 278.311 2.818 40 0 CFABRN CNC(=O)CCc1csc2nc(-c3ccccc3)cn12 ZINC000016848689 372120167 /nfs/dbraw/zinc/12/01/67/372120167.db2.gz RPKPPTSDDDQNRG-UHFFFAOYSA-N 0 0 285.372 2.741 40 0 CFABRN CC(=O)N1CCC(CCCC2CCN(C(C)=O)CC2)CC1 ZINC000015442096 372084594 /nfs/dbraw/zinc/08/45/94/372084594.db2.gz KAOIVSDKJYKCDH-UHFFFAOYSA-N 0 0 294.439 2.674 40 0 CFABRN O=C1C/C(=C/c2ccccc2O)C(=O)N1c1ccccc1 ZINC000016926154 372120980 /nfs/dbraw/zinc/12/09/80/372120980.db2.gz YZYHGQYNSDGYGV-RAXLEYEMSA-N 0 0 279.295 2.739 40 0 CFABRN O=C([O-])[C@H]([NH2+]Cc1ccccc1)c1ccccc1F ZINC000016158631 372101215 /nfs/dbraw/zinc/10/12/15/372101215.db2.gz BFPKXUHPFGTYCO-CQSZACIVSA-N 0 0 259.280 2.741 40 0 CFABRN OC[C@H]1CCCN(C(=S)Nc2cccc(Cl)c2)C1 ZINC000016182995 372101791 /nfs/dbraw/zinc/10/17/91/372101791.db2.gz BIGZABMODBLULT-JTQLQIEISA-N 0 0 284.812 2.741 40 0 CFABRN Cc1nnc(NC(=O)Nc2cccc(Cl)c2)nc1C ZINC000016265744 372103659 /nfs/dbraw/zinc/10/36/59/372103659.db2.gz WABWDJJPFKSEQH-UHFFFAOYSA-N 0 0 277.715 2.786 40 0 CFABRN CC[C@H](C)NC(=S)Nc1ccc2c(c1)OCCO2 ZINC000017450331 372134474 /nfs/dbraw/zinc/13/44/74/372134474.db2.gz XCGRKIADHKPZKW-VIFPVBQESA-N 0 0 266.366 2.543 40 0 CFABRN Cc1cccnc1NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000018138233 372141933 /nfs/dbraw/zinc/14/19/33/372141933.db2.gz UULKAJJCJIRCEQ-TUAOUCFPSA-N 0 0 261.394 2.865 40 0 CFABRN O=C(C1CCC1)N1CC[C@H](c2nc(C3CCCC3)no2)C1 ZINC000019014662 372147368 /nfs/dbraw/zinc/14/73/68/372147368.db2.gz CLYHWKWYQDHIND-ZDUSSCGKSA-N 0 0 289.379 2.843 40 0 CFABRN Cc1ccc(CCNC(=O)c2cc(C3CC3)n[nH]2)cc1C ZINC000019213907 372150976 /nfs/dbraw/zinc/15/09/76/372150976.db2.gz JSKPKTDAELFHNV-UHFFFAOYSA-N 0 0 283.375 2.876 40 0 CFABRN COCC(=O)N[C@H](Cc1ccsc1)c1nc(C)cs1 ZINC000019240174 372151177 /nfs/dbraw/zinc/15/11/77/372151177.db2.gz UPQBLEDONFTIGR-LLVKDONJSA-N 0 0 296.417 2.559 40 0 CFABRN C[C@@H]1C[C@H]1C(=O)/N=c1/sccn1Cc1ccccc1 ZINC000019295961 372154742 /nfs/dbraw/zinc/15/47/42/372154742.db2.gz YBUXVGMVYRXNGY-GPPDRHIASA-N 0 0 272.373 2.681 40 0 CFABRN O=C(C1CC1)N1CCC[C@H](c2cc3ncccc3cn2)C1 ZINC000019347349 372156503 /nfs/dbraw/zinc/15/65/03/372156503.db2.gz NPIWHCCNGFHMOY-AWEZNQCLSA-N 0 0 281.359 2.746 40 0 CFABRN COc1cc(N)c(C(=O)Nc2ccccc2C)cc1OC ZINC000019384799 372158459 /nfs/dbraw/zinc/15/84/59/372158459.db2.gz QWYMRIFBVBNANB-UHFFFAOYSA-N 0 0 286.331 2.847 40 0 CFABRN Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@H](C)CC2 ZINC000019563685 372173520 /nfs/dbraw/zinc/17/35/20/372173520.db2.gz QSFQEEZNIHJVRQ-ZCFIWIBFSA-N 0 0 294.405 2.680 40 0 CFABRN Cc1ncc(C(=O)N2CCc3sccc3[C@@H]2C)c(C)n1 ZINC000019552506 372174262 /nfs/dbraw/zinc/17/42/62/372174262.db2.gz LPPLUGMQFIRYCJ-JTQLQIEISA-N 0 0 287.388 2.914 40 0 CFABRN CCn1c(CN2CCCCCC2)nc2ccccc2c1=O ZINC000019524200 372174772 /nfs/dbraw/zinc/17/47/72/372174772.db2.gz BLNYMQNJRXJVNO-UHFFFAOYSA-N 0 0 285.391 2.792 40 0 CFABRN COC(=O)c1ccccc1C=C1SC(=S)NC1=O ZINC000016951550 372123108 /nfs/dbraw/zinc/12/31/08/372123108.db2.gz VWQONBCXRRGQTF-TWGQIWQCSA-N 0 0 279.342 2.802 40 0 CFABRN Cc1ccc(C(=O)COC(=O)c2ccc(N)cc2)cc1 ZINC000016991543 372124596 /nfs/dbraw/zinc/12/45/96/372124596.db2.gz LCRPLGYWKDGAGU-UHFFFAOYSA-N 0 0 269.300 2.617 40 0 CFABRN CC(=O)OCCC/C(=C/c1ccc(C)cc1)[N+](=O)[O-] ZINC000017020805 372126587 /nfs/dbraw/zinc/12/65/87/372126587.db2.gz QROHIYZQNXZLRC-UVTDQMKNSA-N 0 0 263.293 2.956 40 0 CFABRN COC(=O)c1cccc2c1c(C=O)cn2CC(C)C ZINC000017113356 372127408 /nfs/dbraw/zinc/12/74/08/372127408.db2.gz BGWBMFMTHAAQDR-UHFFFAOYSA-N 0 0 259.305 2.896 40 0 CFABRN COc1ccc(S[C@H](C)C(=O)NCC(C)C)cc1 ZINC000020044689 372223671 /nfs/dbraw/zinc/22/36/71/372223671.db2.gz MBWABBKRLSWUFB-LLVKDONJSA-N 0 0 267.394 2.948 40 0 CFABRN CC(C)[C@@H]([NH2+]Cc1cccc(Br)c1)C(=O)[O-] ZINC000019787760 372188575 /nfs/dbraw/zinc/18/85/75/372188575.db2.gz ADFFNRNQOXMQLN-LLVKDONJSA-N 0 0 286.169 2.648 40 0 CFABRN CN(CCCNC(=O)c1ccccc1O)c1ccccc1 ZINC000019838339 372193318 /nfs/dbraw/zinc/19/33/18/372193318.db2.gz BCFVFUXOQHXVFR-UHFFFAOYSA-N 0 0 284.359 2.649 40 0 CFABRN Cc1ccc(O[C@@H](C)C(=O)NCCOc2ccccc2)cc1 ZINC000025643051 372304831 /nfs/dbraw/zinc/30/48/31/372304831.db2.gz IBUPAMKMFIEOOX-HNNXBMFYSA-N 0 0 299.370 2.958 40 0 CFABRN COc1cccc(-c2c(N)n[nH]c2-c2ccccn2)c1 ZINC000026511646 372323573 /nfs/dbraw/zinc/32/35/73/372323573.db2.gz PAVXKSFMZGXSEW-UHFFFAOYSA-N 0 0 266.304 2.730 40 0 CFABRN CCCc1c(N)n(Cc2ccccc2)nc1COC ZINC000026512179 372323580 /nfs/dbraw/zinc/32/35/80/372323580.db2.gz SYWWNIHXOJYVOQ-UHFFFAOYSA-N 0 0 259.353 2.613 40 0 CFABRN Cn1nc(-c2cccnc2)c(Cc2ccccc2)c1N ZINC000026512119 372323809 /nfs/dbraw/zinc/32/38/09/372323809.db2.gz QXTORVZLCVHERV-UHFFFAOYSA-N 0 0 264.332 2.655 40 0 CFABRN CC(C)OCCCNC(=O)c1ccc(F)c(F)c1F ZINC000028210638 372359306 /nfs/dbraw/zinc/35/93/06/372359306.db2.gz QMCOWINPMAKYHG-UHFFFAOYSA-N 0 0 275.270 2.649 40 0 CFABRN O=C(NCc1cccc(N2CCCC2=O)c1)C1CCCC1 ZINC000031780176 372419070 /nfs/dbraw/zinc/41/90/70/372419070.db2.gz ZADCUCPRVALYCD-UHFFFAOYSA-N 0 0 286.375 2.620 40 0 CFABRN CC[C@H](Oc1ccc(F)cc1)C(=O)NCC(C)C ZINC000030852683 372399117 /nfs/dbraw/zinc/39/91/17/372399117.db2.gz LNWHUQYIWXMBSM-ZDUSSCGKSA-N 0 0 253.317 2.755 40 0 CFABRN Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(Cl)cc1 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PKVQGEJHCFEZTA-NEPJUHHUSA-N 0 0 265.353 2.767 40 0 CFABRN CCCNS(=O)(=O)c1ccc(OC)c(C(C)C)c1 ZINC000008480869 170337472 /nfs/dbraw/zinc/33/74/72/170337472.db2.gz QCKOKQFFRZEPHV-UHFFFAOYSA-N 0 0 271.382 2.507 40 0 CFABRN Cc1ccc(O[S@](=O)Nc2cccc(N)c2)cc1 ZINC000008615526 170342940 /nfs/dbraw/zinc/34/29/40/170342940.db2.gz RZDPMXPCJZLFBA-GOSISDBHSA-N 0 0 262.334 2.647 40 0 CFABRN O=c1[nH]c(SCc2ccco2)nc2ccccc12 ZINC000008615999 170343053 /nfs/dbraw/zinc/34/30/53/170343053.db2.gz BSPGCQVVPJGDEZ-UHFFFAOYSA-N 0 0 258.302 2.808 40 0 CFABRN NC1=NC(=O)C(c2ccccc2)(c2ccccc2)S1 ZINC000008649372 170343827 /nfs/dbraw/zinc/34/38/27/170343827.db2.gz BDASUGIISLUZMZ-UHFFFAOYSA-N 0 0 268.341 2.518 40 0 CFABRN COc1ccccc1NC(=O)C(=O)Nc1cc(C)cc(C)c1 ZINC000009911026 170389600 /nfs/dbraw/zinc/38/96/00/170389600.db2.gz DSNPTARDYNGIGP-UHFFFAOYSA-N 0 0 298.342 2.889 40 0 CFABRN COc1ccccc1OCCn1c(C=O)nc2ccccc21 ZINC000011568051 170420817 /nfs/dbraw/zinc/42/08/17/170420817.db2.gz ZRYBJBBNKQAEAK-UHFFFAOYSA-N 0 0 296.326 2.936 40 0 CFABRN C/C=C/C(=O)Oc1cc(C)nn1-c1nc2ccccc2[nH]1 ZINC000013639566 170571387 /nfs/dbraw/zinc/57/13/87/170571387.db2.gz MJMFWMSADXLRQW-ZZXKWVIFSA-N 0 0 282.303 2.539 40 0 CFABRN O=S(=O)(Cc1cccc(Cl)c1)N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000016579818 170702806 /nfs/dbraw/zinc/70/28/06/170702806.db2.gz SCOYWTFUOUNASD-SUHUHFCYSA-N 0 0 299.823 2.948 40 0 CFABRN Cc1c(C(=O)N(C)Cc2ccc3ncccc3c2)cnn1C ZINC000019553132 170827382 /nfs/dbraw/zinc/82/73/82/170827382.db2.gz JREPLDMKZPRBEZ-UHFFFAOYSA-N 0 0 294.358 2.549 40 0 CFABRN Nc1nonc1N[C@H]1CC(=O)C[C@@H](/C=C/c2ccccc2)C1 ZINC000019974055 170957011 /nfs/dbraw/zinc/95/70/11/170957011.db2.gz FKOKVMMEHCAOIA-VFZNBBLXSA-N 0 0 298.346 2.515 40 0 CFABRN CCOC(=O)c1cc(-c2ccc(OC)cc2)n2c1NCC2 ZINC000020135992 171023241 /nfs/dbraw/zinc/02/32/41/171023241.db2.gz TVLFNKRFXPSAPE-UHFFFAOYSA-N 0 0 286.331 2.766 40 0 CFABRN Cc1ccc(NC2=NCC(=O)N2C2CCCC2)c(C)c1 ZINC000020143036 171029093 /nfs/dbraw/zinc/02/90/93/171029093.db2.gz NLUFHHLLXYFCRV-UHFFFAOYSA-N 0 0 271.364 2.856 40 0 CFABRN CCCCNC(=O)c1cc2sc(N)nc2c(C)c1 ZINC000020154871 171038302 /nfs/dbraw/zinc/03/83/02/171038302.db2.gz NYNLFEKWZKBTBA-UHFFFAOYSA-N 0 0 263.366 2.717 40 0 CFABRN NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1 ZINC000020154550 171038320 /nfs/dbraw/zinc/03/83/20/171038320.db2.gz QDVWDPLENWUISN-UHFFFAOYSA-N 0 0 270.317 2.545 40 0 CFABRN CCOc1ccc(N)cc1C(=O)N[C@@H]1CCC[C@@H](C)C1 ZINC000020155848 171038784 /nfs/dbraw/zinc/03/87/84/171038784.db2.gz GHQQRIUCBAIVNF-DGCLKSJQSA-N 0 0 276.380 2.976 40 0 CFABRN COc1ccc(N)cc1C(=O)N1[C@H](C)CCC[C@H]1C ZINC000020156034 171039074 /nfs/dbraw/zinc/03/90/74/171039074.db2.gz QGGAITPPLUYCQP-GHMZBOCLSA-N 0 0 262.353 2.681 40 0 CFABRN NC(=O)c1ccc(-c2ccc(Br)cc2F)o1 ZINC000020159981 171039870 /nfs/dbraw/zinc/03/98/70/171039870.db2.gz NHUSPAUEXZRZCP-UHFFFAOYSA-N 0 0 284.084 2.947 40 0 CFABRN CN(C)c1ccc(NC(=O)c2cccc(N)c2)cc1 ZINC000020193206 171058921 /nfs/dbraw/zinc/05/89/21/171058921.db2.gz UUTLSFUBXLCGGT-UHFFFAOYSA-N 0 0 255.321 2.587 40 0 CFABRN COc1ccc(OC)c(CC(=O)NCCc2ccccc2)c1 ZINC000020447770 171206984 /nfs/dbraw/zinc/20/69/84/171206984.db2.gz BVZMOKFEPGRXQH-UHFFFAOYSA-N 0 0 299.370 2.605 40 0 CFABRN CC[C@H](Oc1ccc(F)cc1)C(=O)N1CCCCC1 ZINC000020456112 171208067 /nfs/dbraw/zinc/20/80/67/171208067.db2.gz YNJLNFRGAFWYHO-AWEZNQCLSA-N 0 0 265.328 2.996 40 0 CFABRN O=S(=O)(NC1CC1)c1ccc(Oc2ccccc2)cc1 ZINC000020457399 171208636 /nfs/dbraw/zinc/20/86/36/171208636.db2.gz WLKIJBBTPBZXLN-UHFFFAOYSA-N 0 0 289.356 2.920 40 0 CFABRN CCC[C@H](C)NC(=O)CCc1ccc(OC)c(OC)c1 ZINC000020460784 171209731 /nfs/dbraw/zinc/20/97/31/171209731.db2.gz UWNFVUSDKJNUHT-LBPRGKRZSA-N 0 0 279.380 2.941 40 0 CFABRN Nc1ccccc1NC(=O)c1cncc(Br)c1 ZINC000020480814 171221821 /nfs/dbraw/zinc/22/18/21/171221821.db2.gz KRTUPMAMCMYLRB-UHFFFAOYSA-N 0 0 292.136 2.679 40 0 CFABRN COC(=O)CC[C@H](Nc1ccccc1)C(F)(F)F ZINC000021981646 171344295 /nfs/dbraw/zinc/34/42/95/171344295.db2.gz HVIBSBGRTVOBOR-JTQLQIEISA-N 0 0 261.243 2.983 40 0 CFABRN COC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1 ZINC000022064233 171351704 /nfs/dbraw/zinc/35/17/04/171351704.db2.gz JFMZFATUMFWKEA-HXUWFJFHSA-N 0 0 288.368 2.698 40 0 in-vitro CFABRN Nc1cnccc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000022073243 171352107 /nfs/dbraw/zinc/35/21/07/171352107.db2.gz YDTKWTLJZWQLEQ-UHFFFAOYSA-N 0 0 281.237 2.935 40 0 CFABRN Nc1cnccc1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000022073245 171352293 /nfs/dbraw/zinc/35/22/93/171352293.db2.gz BSGWTPJFFYLTCQ-UHFFFAOYSA-N 0 0 281.237 2.935 40 0 CFABRN C[C@]12C[C@@H](O)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000027199147 171509702 /nfs/dbraw/zinc/50/97/02/171509702.db2.gz IGPOPFXCSGWCLM-HTPGKPQGSA-N 0 0 288.387 2.580 40 0 CFABRN COC(OC)c1cc(I)ccc1F ZINC000028278553 171555436 /nfs/dbraw/zinc/55/54/36/171555436.db2.gz CPZSCNATVZAZEE-UHFFFAOYSA-N 0 0 296.079 2.722 40 0 CFABRN CCOC(=O)/C=C/c1ccc(/C=C\C(=O)OCC)cc1 ZINC000031318768 171635026 /nfs/dbraw/zinc/63/50/26/171635026.db2.gz QYGWZBFQWUBYAT-DSOJMZEYSA-N 0 0 274.316 2.839 40 0 CFABRN CCOC(=N)c1ccccc1I ZINC000034555634 171844474 /nfs/dbraw/zinc/84/44/74/171844474.db2.gz MNNFRTFOZHJXIR-UHFFFAOYSA-N 0 0 275.089 2.653 40 0 CFABRN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3COC(=O)C3=CC[C@H]2C1(C)C ZINC000034819302 171872218 /nfs/dbraw/zinc/87/22/18/171872218.db2.gz SHNYGCOMKCOSMW-AYMQEEERSA-N 0 0 292.375 2.864 40 0 biogenic,in-vitro CFABRN CC[C@@H](C)n1c(CN(C)C(C)=O)nc2ccccc21 ZINC000035167760 172027255 /nfs/dbraw/zinc/02/72/55/172027255.db2.gz OQJVAPDDGHPEIJ-LLVKDONJSA-N 0 0 259.353 2.986 40 0 CFABRN Cc1cccc(OCC(=O)Nc2ccc(C)cc2N)c1 ZINC000037274453 173086682 /nfs/dbraw/zinc/08/66/82/173086682.db2.gz ZSIDUCIFNFMOKI-UHFFFAOYSA-N 0 0 270.332 2.903 40 0 CFABRN CC(C)(C)OC(=O)N1CCC(COc2ccncn2)CC1 ZINC000038539067 174145633 /nfs/dbraw/zinc/14/56/33/174145633.db2.gz HWHFKEMXXNEXBG-UHFFFAOYSA-N 0 0 293.367 2.503 40 0 CFABRN CC(C)(C)OC(=O)N1CCC(Oc2cccnc2)CC1 ZINC000039953942 174177697 /nfs/dbraw/zinc/17/76/97/174177697.db2.gz GZNGDYNVUDCLJG-UHFFFAOYSA-N 0 0 278.352 2.860 40 0 CFABRN CC(C)(C)OC(=O)N1CCC(COc2ncccn2)CC1 ZINC000039954043 174177711 /nfs/dbraw/zinc/17/77/11/174177711.db2.gz MEANRXONSXAFFU-UHFFFAOYSA-N 0 0 293.367 2.503 40 0 CFABRN Cc1ccc(CNC(=O)c2cccc(Cl)n2)cc1 ZINC000039956850 174178962 /nfs/dbraw/zinc/17/89/62/174178962.db2.gz PQPCWRGXPAYPQY-UHFFFAOYSA-N 0 0 260.724 2.973 40 0 CFABRN O=C(NCc1ccc(F)cc1)c1cccc(Cl)n1 ZINC000039956847 174179068 /nfs/dbraw/zinc/17/90/68/174179068.db2.gz XLYDFJWNFCMLNX-UHFFFAOYSA-N 0 0 264.687 2.804 40 0 CFABRN CCOC(=O)Cn1ccc(=O)c2ccc(C(F)(F)F)cc21 ZINC000040164056 174197054 /nfs/dbraw/zinc/19/70/54/174197054.db2.gz ZFGGVURSVNWWTI-UHFFFAOYSA-N 0 0 299.248 2.583 40 0 CFABRN CCOCCn1c2ccc(Cl)cc2nc1[C@@H](C)O ZINC000040405078 174254203 /nfs/dbraw/zinc/25/42/03/174254203.db2.gz CDVYIFVRCSBECB-SECBINFHSA-N 0 0 268.744 2.780 40 0 CFABRN CCOC(=O)c1ccc(OC)cc1OC(F)(F)F ZINC000040442505 174263068 /nfs/dbraw/zinc/26/30/68/174263068.db2.gz AEXVAYHXBHMUGB-UHFFFAOYSA-N 0 0 264.199 2.771 40 0 CFABRN CC[C@@H](C)NC(=O)COc1cccc(C(F)(F)F)c1 ZINC000041103596 174480750 /nfs/dbraw/zinc/48/07/50/174480750.db2.gz ZPCKKVRXIBATJO-SECBINFHSA-N 0 0 275.270 2.999 40 0 CFABRN CC(C)Oc1ccc(NC(=S)NC[C@H]2CCCO2)cc1 ZINC000044195102 175153057 /nfs/dbraw/zinc/15/30/57/175153057.db2.gz PBKQYYTYUSZJDJ-CQSZACIVSA-N 0 0 294.420 2.939 40 0 CFABRN O=C(c1cnn(-c2ccc(Cl)cc2)c1)N1CCCC1 ZINC000044256417 175156521 /nfs/dbraw/zinc/15/65/21/175156521.db2.gz DRIHGVWGSNDFHT-UHFFFAOYSA-N 0 0 275.739 2.762 40 0 CFABRN CCCNC(=S)Nc1ccc(Cl)c(C(=O)OC)c1 ZINC000044385544 175169674 /nfs/dbraw/zinc/16/96/74/175169674.db2.gz UWNNIIVCURIZEH-UHFFFAOYSA-N 0 0 286.784 2.823 40 0 CFABRN COc1cccc(OCC(=O)NCc2ccc(F)cc2)c1 ZINC000044508813 175187156 /nfs/dbraw/zinc/18/71/56/175187156.db2.gz IDPSIQBZGJGNAV-UHFFFAOYSA-N 0 0 289.306 2.530 40 0 CFABRN CC[C@H](Oc1ccc(F)cc1)C(=O)N(CC)CC ZINC000044884085 175270773 /nfs/dbraw/zinc/27/07/73/175270773.db2.gz HQRBIENDTSSIMT-ZDUSSCGKSA-N 0 0 253.317 2.852 40 0 CFABRN Cc1cc(F)ccc1S(=O)(=O)NCc1ccc(F)cc1 ZINC000045865914 175384909 /nfs/dbraw/zinc/38/49/09/175384909.db2.gz SIZNBDZXKVRHSI-UHFFFAOYSA-N 0 0 297.326 2.752 40 0 CFABRN Cc1cc(NC(N)=S)cc(C)c1NC(=O)CC(C)C ZINC000045890704 175385793 /nfs/dbraw/zinc/38/57/93/175385793.db2.gz PPIZPYCYQXYSSO-UHFFFAOYSA-N 0 0 279.409 2.944 40 0 CFABRN COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 ZINC000045952629 175388788 /nfs/dbraw/zinc/38/87/88/175388788.db2.gz JQGZEAKPSIYUBN-ZETCQYMHSA-N 0 0 288.130 2.519 40 0 CFABRN CCCCc1ccc(NC(=O)CN2CCCC2=O)cc1 ZINC000048707314 175445040 /nfs/dbraw/zinc/44/50/40/175445040.db2.gz UWDYKBDKFNHRHS-UHFFFAOYSA-N 0 0 274.364 2.590 40 0 CFABRN CN(c1ccc(F)c(F)c1)S(=O)(=O)c1cccs1 ZINC000048959532 175456591 /nfs/dbraw/zinc/45/65/91/175456591.db2.gz JEKDTULGAQKPOQ-UHFFFAOYSA-N 0 0 289.328 2.851 40 0 CFABRN C[C@@H]([NH2+]Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-] ZINC000049352734 175474366 /nfs/dbraw/zinc/47/43/66/175474366.db2.gz ZYTDDEJNRTURGA-CYBMUJFWSA-N 0 0 285.343 2.828 40 0 CFABRN COC(=O)[C@@H]1CC(=O)[C@H](c2ccccc2OC(F)F)C1 ZINC000057328291 175592176 /nfs/dbraw/zinc/59/21/76/175592176.db2.gz BJKXZDQOCJJHBR-WPRPVWTQSA-N 0 0 284.258 2.524 40 0 CFABRN CC(C)Oc1ccc(C[NH2+][C@H](C)C(=O)[O-])cc1Cl ZINC000062718281 175673331 /nfs/dbraw/zinc/67/33/31/175673331.db2.gz IIQHBBKAVHUFLH-SECBINFHSA-N 0 0 271.744 2.690 40 0 CFABRN Cc1cccc(COc2cccc(C[NH2+]CC(=O)[O-])c2)c1 ZINC000062718311 175673404 /nfs/dbraw/zinc/67/34/04/175673404.db2.gz HRLUXNBSBKEAPT-UHFFFAOYSA-N 0 0 285.343 2.748 40 0 CFABRN CCOC(=O)c1cc(N)c(N(CC)CC)c(Cl)c1 ZINC000070462224 175943318 /nfs/dbraw/zinc/94/33/18/175943318.db2.gz JWNWFOJLAZTHKM-UHFFFAOYSA-N 0 0 270.760 2.945 40 0 CFABRN CCOC(=O)c1c[nH]nc1-c1ccccc1OCC ZINC000071980876 176307536 /nfs/dbraw/zinc/30/75/36/176307536.db2.gz ROVOJAHDQKHIBK-UHFFFAOYSA-N 0 0 260.293 2.652 40 0 CFABRN CCOC(=O)c1cc(-c2ccc(OCC)cc2)[nH]n1 ZINC000071978731 176307856 /nfs/dbraw/zinc/30/78/56/176307856.db2.gz PAWLWYSMKWEOHS-UHFFFAOYSA-N 0 0 260.293 2.652 40 0 CFABRN COc1ccc(S(=O)(=O)N(C)c2ccc(C)cc2)cc1 ZINC000072071446 176312275 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2.552 40 0 CFABRN C[C@@H]1Cc2cc(Br)cc3c2n1ccc3=O ZINC000226100974 288803722 /nfs/dbraw/zinc/80/37/22/288803722.db2.gz VLHWFHROCLCPLP-SSDOTTSWSA-N 0 0 264.122 2.881 40 0 CFABRN CN1C(=O)c2ccccc2[C@@]1(O)c1ccc(Cl)cc1 ZINC000003171988 289859832 /nfs/dbraw/zinc/85/98/32/289859832.db2.gz GISPIWSFCIRYRH-HNNXBMFYSA-N 0 0 273.719 2.619 40 0 CFABRN Cc1nc(-c2ccc(C(=O)[O-])cc2)cc([C@@H]2CCC[N@H+]2C)n1 ZINC000257208901 293140673 /nfs/dbraw/zinc/14/06/73/293140673.db2.gz BOABQEDNXYPENO-INIZCTEOSA-N 0 0 297.358 2.917 40 0 CFABRN COC[C@]12CCCO[C@@H]1CCN(C(=O)C1=CCCCC1)C2 ZINC000096039179 293297307 /nfs/dbraw/zinc/29/73/07/293297307.db2.gz LYTNUTBSWMORKB-NVXWUHKLSA-N 0 0 293.407 2.531 40 0 CFABRN Cc1nc([C@@H]2CCCCN2C)cc(C(F)(F)F)n1 ZINC000072382223 293365805 /nfs/dbraw/zinc/36/58/05/293365805.db2.gz JEWXKMYJEPXNMW-JTQLQIEISA-N 0 0 259.275 2.961 40 0 CFABRN Cc1c(-c2ccc(C)cc2)n(O)c(-c2cccnc2)[n+]1[O-] ZINC000005394401 533693578 /nfs/dbraw/zinc/69/35/78/533693578.db2.gz XEMBVYWALQBUFU-UHFFFAOYSA-N 0 0 281.315 2.705 40 0 CFABRN Cn1ncc2c1N[C@@H](c1ccc(F)cc1)SCC2=O ZINC000002035141 294565452 /nfs/dbraw/zinc/56/54/52/294565452.db2.gz CIPLLNSAYULDDQ-CYBMUJFWSA-N 0 0 277.324 2.599 40 0 CFABRN Fc1cc(Br)nc(Br)c1 ZINC000238576544 294732916 /nfs/dbraw/zinc/73/29/16/294732916.db2.gz VMKXRAUUPMNAOQ-UHFFFAOYSA-N 0 0 254.884 2.746 40 0 CFABRN NC(=O)Nc1cc(C(F)(F)F)ccc1Br ZINC000169801684 295087114 /nfs/dbraw/zinc/08/71/14/295087114.db2.gz LMLKLRNIMWIAKD-UHFFFAOYSA-N 0 0 283.047 2.959 40 0 CFABRN NC(=O)c1cc(C(F)(F)F)ccc1Br ZINC000089065328 295171752 /nfs/dbraw/zinc/17/17/52/295171752.db2.gz OIRSIPJJRLKBRQ-UHFFFAOYSA-N 0 0 268.032 2.567 40 0 CFABRN Nc1cc(N)cc(-c2nc3cc(Cl)cnc3o2)c1 ZINC000078406863 295349580 /nfs/dbraw/zinc/34/95/80/295349580.db2.gz NJGIEIIBHBONBL-UHFFFAOYSA-N 0 0 260.684 2.708 40 0 CFABRN Nc1ccc2c(c1)[C@H]1Oc3ccccc3C[C@H]1CO2 ZINC000001647761 295360029 /nfs/dbraw/zinc/36/00/29/295360029.db2.gz RWOCPDXDTQLDRF-ZBEGNZNMSA-N 0 0 253.301 2.954 40 0 CFABRN Nc1ccc2nsnc2c1C(=O)c1ccccc1 ZINC000005477595 295360210 /nfs/dbraw/zinc/36/02/10/295360210.db2.gz OWOYRWFYXNCSTL-UHFFFAOYSA-N 0 0 255.302 2.505 40 0 CFABRN C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(O)C(F)(F)F ZINC000261507251 300159802 /nfs/dbraw/zinc/15/98/02/300159802.db2.gz GVUHKMVDMUMEJY-KWQFWETISA-N 0 0 283.290 2.557 40 0 CFABRN Cc1c(C)[n+]([O-])c(-c2cccc3ccccc32)n1O ZINC000003190202 300951334 /nfs/dbraw/zinc/95/13/34/300951334.db2.gz JFCLSTORUTWAOT-UHFFFAOYSA-N 0 0 254.289 2.796 40 0 CFABRN Cc1cc(Nc2c(C)cccc2C)n2ncnc2n1 ZINC000035311695 301365582 /nfs/dbraw/zinc/36/55/82/301365582.db2.gz LBFKLRLBGCKLNN-UHFFFAOYSA-N 0 0 253.309 2.793 40 0 CFABRN Cc1ccnc([C@@H]2CCCCN2c2nc(C)cc(C)n2)n1 ZINC000072385434 302282147 /nfs/dbraw/zinc/28/21/47/302282147.db2.gz PGDFQCSMAPWGSK-AWEZNQCLSA-N 0 0 283.379 2.923 40 0 CFABRN Nc1cc(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000001629472 303493168 /nfs/dbraw/zinc/49/31/68/303493168.db2.gz SPUQKIUIHPLVFW-UHFFFAOYSA-N 0 0 295.367 2.940 40 0 CFABRN CCN(CC)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 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/nfs/dbraw/zinc/24/72/06/527247206.db2.gz YZYFQMZABJNSPA-UHFFFAOYSA-N 0 0 276.361 2.920 40 0 CFABRN CC(C)OCc1c(Br)cnn1C(F)F ZINC000408715738 528030244 /nfs/dbraw/zinc/03/02/44/528030244.db2.gz DBPAJUPBSWXFRH-UHFFFAOYSA-N 0 0 269.089 2.966 40 0 CFABRN CC(C)CNC(=O)COc1ccc2c(c1)CCCC2 ZINC000096586471 528034991 /nfs/dbraw/zinc/03/49/91/528034991.db2.gz WXJNEQDTICBBRE-UHFFFAOYSA-N 0 0 261.365 2.716 40 0 CFABRN CCOc1ccc(-c2nnc3ccc(SC)nn32)cc1 ZINC000004078777 528355198 /nfs/dbraw/zinc/35/51/98/528355198.db2.gz OFUCMXPHVMKRTO-UHFFFAOYSA-N 0 0 286.360 2.912 40 0 CFABRN CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)C(C)C ZINC000222755765 528420735 /nfs/dbraw/zinc/42/07/35/528420735.db2.gz QYSAOCGAXVSICG-CQSZACIVSA-N 0 0 290.407 2.586 40 0 CFABRN CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)C(C)C ZINC000222755827 528433347 /nfs/dbraw/zinc/43/33/47/528433347.db2.gz QYSAOCGAXVSICG-AWEZNQCLSA-N 0 0 290.407 2.586 40 0 CFABRN CCCOCc1nn(CCF)cc1Br ZINC000408717111 528598760 /nfs/dbraw/zinc/59/87/60/528598760.db2.gz VWXPSPDDIGPQIR-UHFFFAOYSA-N 0 0 265.126 2.542 40 0 CFABRN CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1ccccn1 ZINC000007495548 529159234 /nfs/dbraw/zinc/15/92/34/529159234.db2.gz PPEKEIQFYFVLGF-INIZCTEOSA-N 0 0 284.359 2.864 40 0 CFABRN CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCC(C)C ZINC000113942704 529244893 /nfs/dbraw/zinc/24/48/93/529244893.db2.gz VWQLVRSQFWKSAP-CQSZACIVSA-N 0 0 265.353 2.625 40 0 CFABRN CC(C)(C)Oc1nc(Cl)nc(C(F)F)c1N ZINC000217641982 535015455 /nfs/dbraw/zinc/01/54/55/535015455.db2.gz NWQKKFMIFLWLLS-UHFFFAOYSA-N 0 0 251.664 2.827 40 0 CFABRN CCOC(=O)C[C@H](n1ccc(C(F)F)n1)C(F)(F)F ZINC000685936610 567103233 /nfs/dbraw/zinc/10/32/33/567103233.db2.gz KUXWIUDIYIEQMS-ZETCQYMHSA-N 0 0 286.200 2.877 40 0 CFABRN CN(C)c1nc2c(Br)cccc2cc1C=O ZINC000685937088 570389146 /nfs/dbraw/zinc/38/91/46/570389146.db2.gz KFTSFWCRGQKJQA-UHFFFAOYSA-N 0 0 279.137 2.876 40 0 CFABRN C[C@H]1OCC[C@@H]1[S@@](=O)Cc1cc(-c2cccs2)on1 ZINC000096483979 230380747 /nfs/dbraw/zinc/38/07/47/230380747.db2.gz 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179046603 /nfs/dbraw/zinc/04/66/03/179046603.db2.gz LZIXJLQBPSWXOQ-UHFFFAOYSA-N 0 0 297.314 2.765 40 0 CFABRN Nc1ccccc1-c1nnc(COc2ccccc2)o1 ZINC000085386149 179047379 /nfs/dbraw/zinc/04/73/79/179047379.db2.gz ZOPQEWFRCYOTCM-UHFFFAOYSA-N 0 0 267.288 2.898 40 0 CFABRN Cc1nc(Cl)cc(C(=O)OCc2ccccc2)n1 ZINC000085390892 179047728 /nfs/dbraw/zinc/04/77/28/179047728.db2.gz DZOMIPLOEOFNMU-UHFFFAOYSA-N 0 0 262.696 2.795 40 0 CFABRN CCOc1ccc(C(=O)c2ccc(C(=O)OC)o2)cc1 ZINC000085394345 179049400 /nfs/dbraw/zinc/04/94/00/179049400.db2.gz PXQOCWUHTVXKML-UHFFFAOYSA-N 0 0 274.272 2.696 40 0 CFABRN CC(C)[C@@H](NC(=O)c1cccs1)c1n[nH]c(=S)n1C ZINC000085400226 179051779 /nfs/dbraw/zinc/05/17/79/179051779.db2.gz IPVQRAUKRLUTJL-SECBINFHSA-N 0 0 296.421 2.666 40 0 CFABRN CCC[C@@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000042157542 346361873 /nfs/dbraw/zinc/36/18/73/346361873.db2.gz DIEAJKNKNMEIQG-SECBINFHSA-N 0 0 291.800 2.816 40 0 CFABRN CCN(CC)c1ccc(C(=O)c2ccncc2N)cc1 ZINC000199712069 539539144 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