smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(Nc2c(C(N)=O)c[nH+]c3ccccc32)c1 ZINC000045290878 175354229 /nfs/dbraw/zinc/35/42/29/175354229.db2.gz XCDXNBRLAKWTDV-UHFFFAOYSA-N 1 2 293.326 3.086 1 0 CGAFLO CCC1CC[NH+](c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 ZINC000072107367 176317160 /nfs/dbraw/zinc/31/71/60/176317160.db2.gz UBCVFUXJFXLRNH-UHFFFAOYSA-N 1 2 298.390 3.058 1 0 CGAFLO O=Cc1ccc([C@H](C[NH+]2CC2)C2CCCCC2)cc1 ZINC000085547963 560072158 /nfs/dbraw/zinc/07/21/58/560072158.db2.gz UXWZERGZNIZOIC-QGZVFWFLSA-N 1 2 257.377 3.479 1 0 biogenic,in-vitro CGAFLO Cc1nc2cc(C)[nH+]c(C)n2c1C(=O)OCc1ccccc1 ZINC000095560440 185009677 /nfs/dbraw/zinc/00/96/77/185009677.db2.gz VGEYXCBGPINBNZ-UHFFFAOYSA-N 1 2 295.342 3.012 1 0 CGAFLO Cc1ccccc1-c1nc(C[NH+]2C[C@@H](C)O[C@H](C)C2)co1 ZINC000072184009 176335057 /nfs/dbraw/zinc/33/50/57/176335057.db2.gz BBYKCKABSBGSDF-ZIAGYGMSSA-N 1 2 286.375 3.259 1 0 CGAFLO CN(C)c1cc(/C=C/CO)[nH+]c2cc(F)c(Cl)cc21 ZINC000096935465 185133042 /nfs/dbraw/zinc/13/30/42/185133042.db2.gz VRMXDUVCUDZIDE-ONEGZZNKSA-N 1 2 280.730 3.099 1 0 CGAFLO CN1Cc2ccc[nH+]c2N(C)Cc2cc(Cl)ccc21 ZINC000007089640 170267281 /nfs/dbraw/zinc/26/72/81/170267281.db2.gz POIOHLGVMZIVHW-UHFFFAOYSA-N 1 2 273.767 3.321 3 0 CGAFLO Cc1ccc(Nc2nc(NC3CC3)cc(C)[nH+]2)cc1 ZINC000045189947 175326466 /nfs/dbraw/zinc/32/64/66/175326466.db2.gz CKVVFLQUUJXUHH-UHFFFAOYSA-N 1 2 254.337 3.411 1 0 CGAFLO Cc1c2ccccc2n2c1[C@@H]1NCC[N@@H+](C(C)C)[C@@H]1CC2 ZINC000040488806 174290388 /nfs/dbraw/zinc/29/03/88/174290388.db2.gz QCZANTLREKLBPK-IAGOWNOFSA-N 1 2 283.419 3.077 1 0 CGAFLO Cc1c2ccccc2n2c1[C@@H]1NCC[N@H+](C(C)C)[C@@H]1CC2 ZINC000040488806 174290389 /nfs/dbraw/zinc/29/03/89/174290389.db2.gz QCZANTLREKLBPK-IAGOWNOFSA-N 1 2 283.419 3.077 1 0 CGAFLO Cc1cc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)ccc1F ZINC000071296057 176112167 /nfs/dbraw/zinc/11/21/67/176112167.db2.gz DBHCCEYQTJLJOR-UHFFFAOYSA-N 1 2 285.326 3.104 1 0 CGAFLO Cc1cn(Cc2coc(-c3cccc(C)c3)n2)c[nH+]1 ZINC000072180405 176334770 /nfs/dbraw/zinc/33/47/70/176334770.db2.gz BIZSRWRKHZMEAF-UHFFFAOYSA-N 1 2 253.305 3.203 1 0 CGAFLO NC(=O)c1ccc(-c2cc(-c3ccccc3)c[nH+]c2N)cc1 ZINC000045389231 175374138 /nfs/dbraw/zinc/37/41/38/175374138.db2.gz OYZTXQHRCNTBHC-UHFFFAOYSA-N 1 2 289.338 3.097 1 0 CGAFLO Fc1ccc(-c2nc(C[NH2+]Cc3ccco3)co2)cc1 ZINC000072185718 176335557 /nfs/dbraw/zinc/33/55/57/176335557.db2.gz AECJGXADKAPDES-UHFFFAOYSA-N 1 2 272.279 3.364 1 0 CGAFLO CCCC[C@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@@H]1[N@H+]32 ZINC000026480303 581097958 /nfs/dbraw/zinc/09/79/58/581097958.db2.gz GVUBCERAZZENNS-MSOLQXFVSA-N 1 2 291.394 3.104 1 0 CGAFLO CCCC[C@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@@H]1[N@@H+]32 ZINC000026480303 581097959 /nfs/dbraw/zinc/09/79/59/581097959.db2.gz GVUBCERAZZENNS-MSOLQXFVSA-N 1 2 291.394 3.104 1 0 CGAFLO C[NH+](C)[C@@]1(c2ccccc2Cl)CCCCC1=O ZINC000096911380 185129182 /nfs/dbraw/zinc/12/91/82/185129182.db2.gz AVRJQSYBSSNHAK-CQSZACIVSA-N 1 2 251.757 3.240 1 0 CGAFLO Oc1ccc2c(c1)CC[N@H+]1Cc3ccccc3C[C@H]21 ZINC000039626877 174170855 /nfs/dbraw/zinc/17/08/55/174170855.db2.gz QXUOSGAFYZBCAK-QGZVFWFLSA-N 1 2 251.329 3.048 1 0 CGAFLO Oc1ccc2c(c1)CC[N@@H+]1Cc3ccccc3C[C@H]21 ZINC000039626877 174170857 /nfs/dbraw/zinc/17/08/57/174170857.db2.gz QXUOSGAFYZBCAK-QGZVFWFLSA-N 1 2 251.329 3.048 1 0 CGAFLO c1cn(-c2ncnc3ccc(-c4ccoc4)cc32)c[nH+]1 ZINC000004239403 169947392 /nfs/dbraw/zinc/94/73/92/169947392.db2.gz VFYKSKOBLCDBMU-UHFFFAOYSA-N 1 2 262.272 3.076 1 0 CGAFLO Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2)c1[N+]#N ZINC000039002001 174161011 /nfs/dbraw/zinc/16/10/11/174161011.db2.gz BRCJLFZLJNCWCQ-UHFFFAOYSA-O 1 2 276.707 3.119 1 0 CGAFLO CC(C)n1nc(-c2cccc(Cl)c2)c2c1nc[nH+]c2N ZINC000071280881 176108636 /nfs/dbraw/zinc/10/86/36/176108636.db2.gz OZTUULYOGSAFBT-UHFFFAOYSA-N 1 2 287.754 3.310 1 0 CGAFLO CC[C@H](C)n1nc(-c2ccc(C)c(O)c2)c2c1nc[nH+]c2N ZINC000064516829 522070062 /nfs/dbraw/zinc/07/00/62/522070062.db2.gz YKDLGDBIORZVLP-JTQLQIEISA-N 1 2 297.362 3.061 1 0 CGAFLO CCN1CC[N@H+](CC)[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21 ZINC000096902291 185128603 /nfs/dbraw/zinc/12/86/03/185128603.db2.gz MUSXVMKGXCZWOB-PKOBYXMFSA-N 1 2 297.446 3.421 1 0 CGAFLO CCN1CC[N@@H+](CC)[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21 ZINC000096902291 185128605 /nfs/dbraw/zinc/12/86/05/185128605.db2.gz MUSXVMKGXCZWOB-PKOBYXMFSA-N 1 2 297.446 3.421 1 0 CGAFLO Nc1[nH+]cc(-c2ccccc2)cc1-c1ccc(CO)cc1 ZINC000045335931 175360630 /nfs/dbraw/zinc/36/06/30/175360630.db2.gz DUOZANGWPCZPAV-UHFFFAOYSA-N 1 2 276.339 3.490 1 0 CGAFLO CCCC[C@@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@@H]1[N@@H+]32 ZINC000026480310 581097967 /nfs/dbraw/zinc/09/79/67/581097967.db2.gz GVUBCERAZZENNS-ROUUACIJSA-N 1 2 291.394 3.104 1 0 CGAFLO CCCC[C@@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@@H]1[N@H+]32 ZINC000026480310 581097966 /nfs/dbraw/zinc/09/79/66/581097966.db2.gz GVUBCERAZZENNS-ROUUACIJSA-N 1 2 291.394 3.104 1 0 CGAFLO C[NH+](C)[C@@H]1CCc2cc(Cl)c(O)c(Cl)c2C1 ZINC000029388724 171596392 /nfs/dbraw/zinc/59/63/92/171596392.db2.gz DLLBDWADCACIQZ-MRVPVSSYSA-N 1 2 260.164 3.118 1 0 CGAFLO CNc1ccc2c(c1)[nH+]cn2-c1ccc(OC)cc1 ZINC000095584332 185012295 /nfs/dbraw/zinc/01/22/95/185012295.db2.gz NLELCMUNWBNDCQ-UHFFFAOYSA-N 1 2 253.305 3.076 1 0 CGAFLO CCCc1[nH+]c(C)c2c(CC)nc3ccc(OC)nc3n12 ZINC000049110433 521503093 /nfs/dbraw/zinc/50/30/93/521503093.db2.gz BIWXGVWTQPKBEU-UHFFFAOYSA-N 1 2 284.363 3.109 1 0 CGAFLO CC[C@H]1C[NH2+]CCc2cc(OC)c(Br)cc21 ZINC000028128567 171548912 /nfs/dbraw/zinc/54/89/12/171548912.db2.gz QSLHEIFNJPYBLS-VIFPVBQESA-N 1 2 284.197 3.097 1 0 CGAFLO CSc1c(C)[nH+]c(C)n1-c1cc(C)c2[nH]c(=O)ccc2c1 ZINC000029339540 171594632 /nfs/dbraw/zinc/59/46/32/171594632.db2.gz KXVPQWDMPKJVRC-UHFFFAOYSA-N 1 2 299.399 3.361 1 0 CGAFLO C[C@@](O)(Cn1cc[nH+]c1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000029346522 171594854 /nfs/dbraw/zinc/59/48/54/171594854.db2.gz PZCQHQHXHWEUQW-LJQANCHMSA-N 1 2 290.366 3.362 1 0 CGAFLO c1cn(-c2ccc(OCCCc3ccncc3)cc2)c[nH+]1 ZINC000003952138 581091307 /nfs/dbraw/zinc/09/13/07/581091307.db2.gz PFAUOLMRDJNYLJ-UHFFFAOYSA-N 1 2 279.343 3.279 1 0 in-vivo CGAFLO CCCC[C@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@H]1[N@H+]32 ZINC000026480318 581098033 /nfs/dbraw/zinc/09/80/33/581098033.db2.gz GVUBCERAZZENNS-QZTJIDSGSA-N 1 2 291.394 3.104 1 0 CGAFLO CCCC[C@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@H]1[N@@H+]32 ZINC000026480318 581098034 /nfs/dbraw/zinc/09/80/34/581098034.db2.gz GVUBCERAZZENNS-QZTJIDSGSA-N 1 2 291.394 3.104 1 0 CGAFLO [NH2+]=C1Sc2cc(-c3ccncc3)ccc2C2=NCCCN12 ZINC000095572079 185010570 /nfs/dbraw/zinc/01/05/70/185010570.db2.gz WWHCERWBSUZUBF-UHFFFAOYSA-N 1 2 294.383 3.241 1 0 CGAFLO CCOc1cc2c(cc1Br)[C@H](C)C[NH2+]CC2 ZINC000028128496 171548771 /nfs/dbraw/zinc/54/87/71/171548771.db2.gz LQGCCOADXMPGTL-SECBINFHSA-N 1 2 284.197 3.097 1 0 CGAFLO Fc1ccc(-c2nc(C[NH2+]Cc3ccncc3)co2)cc1 ZINC000072101491 176315730 /nfs/dbraw/zinc/31/57/30/176315730.db2.gz KMCCOXPEMWRXJF-UHFFFAOYSA-N 1 2 283.306 3.166 1 0 CGAFLO Cc1cn(Cc2coc(-c3ccccc3C)n2)c[nH+]1 ZINC000072103503 176315981 /nfs/dbraw/zinc/31/59/81/176315981.db2.gz RXIHYBSYMBGUEJ-UHFFFAOYSA-N 1 2 253.305 3.203 1 0 CGAFLO NC(=O)c1cccc(-c2cc(-c3ccsc3)c[nH+]c2N)c1 ZINC000045338959 175361125 /nfs/dbraw/zinc/36/11/25/175361125.db2.gz VXEAYPCJHDRZMR-UHFFFAOYSA-N 1 2 295.367 3.158 1 0 CGAFLO CCOc1cccc(-c2nc(Cn3c[nH+]c(C)c3)co2)c1 ZINC000072184105 176335439 /nfs/dbraw/zinc/33/54/39/176335439.db2.gz DSGIMDXEFCIBHD-UHFFFAOYSA-N 1 2 283.331 3.294 1 0 CGAFLO O[C@H]1C[N@H+](Cc2ccccc2Cl)Cc2ccsc21 ZINC000039208823 574414429 /nfs/dbraw/zinc/41/44/29/574414429.db2.gz GWHGEZHHJDSDMI-ZDUSSCGKSA-N 1 2 279.792 3.451 1 0 endogenous,world CGAFLO O[C@H]1C[N@@H+](Cc2ccccc2Cl)Cc2ccsc21 ZINC000039208823 574414430 /nfs/dbraw/zinc/41/44/30/574414430.db2.gz GWHGEZHHJDSDMI-ZDUSSCGKSA-N 1 2 279.792 3.451 1 0 endogenous,world CGAFLO Cc1cc(Nc2ccc([NH2+]C(C)(C)C)cc2)n2ncnc2n1 ZINC000071282224 176108671 /nfs/dbraw/zinc/10/86/71/176108671.db2.gz GBFWOKQSNLKFFT-UHFFFAOYSA-N 1 2 296.378 3.387 1 0 CGAFLO CCCc1[nH+]c(C)c2c(C)nc3ccc(C)nc3n12 ZINC000049111391 521501856 /nfs/dbraw/zinc/50/18/56/521501856.db2.gz LRDQYOCREKIELY-UHFFFAOYSA-N 1 2 254.337 3.155 1 0 CGAFLO COc1ccccc1-c1csc(Cc2[nH]c[nH+]c2C)n1 ZINC000008577228 170341498 /nfs/dbraw/zinc/34/14/98/170341498.db2.gz NADMOKMSPBJASV-UHFFFAOYSA-N 1 2 285.372 3.441 1 0 CGAFLO Cc1ccccc1-c1nc(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)co1 ZINC000072184008 176335212 /nfs/dbraw/zinc/33/52/12/176335212.db2.gz BBYKCKABSBGSDF-OKILXGFUSA-N 1 2 286.375 3.259 1 0 CGAFLO Cc1ccccc1-c1nc(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)co1 ZINC000072184008 176335213 /nfs/dbraw/zinc/33/52/13/176335213.db2.gz BBYKCKABSBGSDF-OKILXGFUSA-N 1 2 286.375 3.259 1 0 CGAFLO Cc1ccc(-c2cc(C[N@@H+](C)Cc3cccnc3)[nH]n2)s1 ZINC000019731422 525730967 /nfs/dbraw/zinc/73/09/67/525730967.db2.gz QRTYHEOCBHLNAC-UHFFFAOYSA-N 1 2 298.415 3.474 1 0 CGAFLO Cc1ccc(-c2cc(C[N@H+](C)Cc3cccnc3)[nH]n2)s1 ZINC000019731422 525730974 /nfs/dbraw/zinc/73/09/74/525730974.db2.gz QRTYHEOCBHLNAC-UHFFFAOYSA-N 1 2 298.415 3.474 1 0 CGAFLO Clc1ccccc1-c1nc(Cn2cc[nH+]c2)co1 ZINC000049126268 526985580 /nfs/dbraw/zinc/98/55/80/526985580.db2.gz AAVLFGLMCSEIQJ-UHFFFAOYSA-N 1 2 259.696 3.240 1 0 CGAFLO C[NH+](C)[C@]1(c2ccccc2Cl)CCCCC1=O ZINC000096911378 185128994 /nfs/dbraw/zinc/12/89/94/185128994.db2.gz AVRJQSYBSSNHAK-AWEZNQCLSA-N 1 2 251.757 3.240 1 0 CGAFLO C[N@@H+](Cc1coc(-c2ccc(O)cc2)n1)Cc1ccco1 ZINC000072103532 176315761 /nfs/dbraw/zinc/31/57/61/176315761.db2.gz MROSSSHWZJWDCZ-UHFFFAOYSA-N 1 2 284.315 3.272 1 0 CGAFLO C[N@H+](Cc1coc(-c2ccc(O)cc2)n1)Cc1ccco1 ZINC000072103532 176315762 /nfs/dbraw/zinc/31/57/62/176315762.db2.gz MROSSSHWZJWDCZ-UHFFFAOYSA-N 1 2 284.315 3.272 1 0 CGAFLO CCCC[C@@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@H]1[N@H+]32 ZINC000026480324 581097999 /nfs/dbraw/zinc/09/79/99/581097999.db2.gz GVUBCERAZZENNS-ZWKOTPCHSA-N 1 2 291.394 3.104 1 0 CGAFLO CCCC[C@@H]1C(c2ccc(O)cc2)=C2C=CC3=CC=C[C@H]1[N@@H+]32 ZINC000026480324 581098000 /nfs/dbraw/zinc/09/80/00/581098000.db2.gz GVUBCERAZZENNS-ZWKOTPCHSA-N 1 2 291.394 3.104 1 0 CGAFLO O=S1C=CC2=C1CC[N@@H+](Cc1ccccc1Cl)C2 ZINC000095617647 571795560 /nfs/dbraw/zinc/79/55/60/571795560.db2.gz SSVDYGNPKZJQKO-UHFFFAOYSA-N 1 2 279.792 3.076 1 0 endogenous,world CGAFLO O=S1C=CC2=C1CC[N@H+](Cc1ccccc1Cl)C2 ZINC000095617647 571795562 /nfs/dbraw/zinc/79/55/62/571795562.db2.gz SSVDYGNPKZJQKO-UHFFFAOYSA-N 1 2 279.792 3.076 1 0 endogenous,world CGAFLO c1ccc(-c2[nH]c3c(cccc3N[C@@H]3CCOC3)[nH+]2)cc1 ZINC000095562635 185009227 /nfs/dbraw/zinc/00/92/27/185009227.db2.gz HEVVTUKMFZLSLA-CYBMUJFWSA-N 1 2 279.343 3.431 1 0 CGAFLO [NH2+]=C1Sc2cc(-c3ccco3)ccc2C2=NCCCN12 ZINC000095574876 185011388 /nfs/dbraw/zinc/01/13/88/185011388.db2.gz ZDNMFYSOHMGMMN-UHFFFAOYSA-N 1 2 283.356 3.439 1 0 CGAFLO Clc1ccc2c(c1)CC[C@@H]1[NH+]=C3SCCN3[C@H]21 ZINC000028768701 171574062 /nfs/dbraw/zinc/57/40/62/171574062.db2.gz HTUSQVHPGZFWMG-NWDGAFQWSA-N 1 2 264.781 3.114 1 0 CGAFLO CC[N@@H+]1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C ZINC000071319135 176122499 /nfs/dbraw/zinc/12/24/99/176122499.db2.gz VNRFZHXTMQEXQW-XHDPSFHLSA-N 1 2 283.799 3.004 1 0 CGAFLO CC[N@H+]1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C ZINC000071319135 176122501 /nfs/dbraw/zinc/12/25/01/176122501.db2.gz VNRFZHXTMQEXQW-XHDPSFHLSA-N 1 2 283.799 3.004 1 0 CGAFLO c1cn(-c2ccc(OCCCc3ccccn3)cc2)c[nH+]1 ZINC000013588738 581091264 /nfs/dbraw/zinc/09/12/64/581091264.db2.gz UGLPVHLKYTWQRV-UHFFFAOYSA-N 1 2 279.343 3.279 1 0 in-vivo CGAFLO CSc1cccc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)c1 ZINC000071281828 176108976 /nfs/dbraw/zinc/10/89/76/176108976.db2.gz YTTJKXSDNVYCBE-UHFFFAOYSA-N 1 2 299.403 3.378 1 0 CGAFLO O=C1C[C@H](n2cc[nH+]c2)c2c(Cl)sc(Cl)c21 ZINC000005544392 170111246 /nfs/dbraw/zinc/11/12/46/170111246.db2.gz DIFJNXNEBVTNKA-YFKPBYRVSA-N 1 2 273.144 3.427 1 0 CGAFLO [NH2+]=C1Sc2cc(-c3cccnc3)ccc2C2=NCCCN12 ZINC000095573726 185010047 /nfs/dbraw/zinc/01/00/47/185010047.db2.gz OABYCFPMKFPGPV-UHFFFAOYSA-N 1 2 294.383 3.241 1 0 CGAFLO Cc1cc([NH2+]Cc2ccco2)[nH]c2cc(=O)ccc1-2 ZINC000004961185 170045704 /nfs/dbraw/zinc/04/57/04/170045704.db2.gz SNLCPULOTLDDBL-UHFFFAOYSA-N 1 2 254.289 3.454 1 0 CGAFLO C[NH+](C)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1 ZINC000026655876 171495081 /nfs/dbraw/zinc/49/50/81/171495081.db2.gz NILDMEZPAOZNES-UHFFFAOYSA-N 1 2 291.358 3.348 1 0 CGAFLO Cc1cccc(-c2nc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)co2)c1 ZINC000072186020 176335823 /nfs/dbraw/zinc/33/58/23/176335823.db2.gz URXOYRMQVGZZHP-OKILXGFUSA-N 1 2 286.375 3.259 1 0 CGAFLO Cc1cccc(-c2nc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)co2)c1 ZINC000072186020 176335824 /nfs/dbraw/zinc/33/58/24/176335824.db2.gz URXOYRMQVGZZHP-OKILXGFUSA-N 1 2 286.375 3.259 1 0 CGAFLO C[NH+]1CC(OCc2ccccc2)(c2ccccc2)C1 ZINC000096924127 185131291 /nfs/dbraw/zinc/13/12/91/185131291.db2.gz AINLWKZDQKAFNY-UHFFFAOYSA-N 1 2 253.345 3.044 1 0 CGAFLO c1cn(-c2ccc(OCCCc3cccnc3)cc2)c[nH+]1 ZINC000003952143 581091289 /nfs/dbraw/zinc/09/12/89/581091289.db2.gz GCRYIIOKZWQWIH-UHFFFAOYSA-N 1 2 279.343 3.279 1 0 in-vivo CGAFLO Cn1c2cc(Cl)ccc2nc1SCCn1cc[nH+]c1 ZINC000096924276 185131553 /nfs/dbraw/zinc/13/15/53/185131553.db2.gz ADTMRAKKKAGNGG-UHFFFAOYSA-N 1 2 292.795 3.216 1 0 CGAFLO O[C@@H]1C[N@H+](Cc2ccccc2Cl)Cc2ccsc21 ZINC000039208822 574414438 /nfs/dbraw/zinc/41/44/38/574414438.db2.gz GWHGEZHHJDSDMI-CYBMUJFWSA-N 1 2 279.792 3.451 1 0 endogenous,world CGAFLO O[C@@H]1C[N@@H+](Cc2ccccc2Cl)Cc2ccsc21 ZINC000039208822 574414439 /nfs/dbraw/zinc/41/44/39/574414439.db2.gz GWHGEZHHJDSDMI-CYBMUJFWSA-N 1 2 279.792 3.451 1 0 endogenous,world CGAFLO CN1CCc2cc(Cl)c(O)cc2[C@@H]([NH+]2CCCCC2)C1 ZINC000038344810 174140947 /nfs/dbraw/zinc/14/09/47/174140947.db2.gz KMGQNUYJWJFJQG-HNNXBMFYSA-N 1 2 294.826 3.061 1 0 CGAFLO O=[S@]1C=CC2=C1CC[N@@H+](Cc1ccccc1Cl)C2 ZINC000261494645 571861001 /nfs/dbraw/zinc/86/10/01/571861001.db2.gz SSVDYGNPKZJQKO-SFHVURJKSA-N 1 2 279.792 3.076 1 0 endogenous,world CGAFLO O=[S@]1C=CC2=C1CC[N@H+](Cc1ccccc1Cl)C2 ZINC000261494645 571861004 /nfs/dbraw/zinc/86/10/04/571861004.db2.gz SSVDYGNPKZJQKO-SFHVURJKSA-N 1 2 279.792 3.076 1 0 endogenous,world CGAFLO Cc1ccc2cccc(C(=O)Cn3cc[nH+]c3)c2c1 ZINC000027767885 171532207 /nfs/dbraw/zinc/53/22/07/171532207.db2.gz DVEXZSDAKDBKQQ-UHFFFAOYSA-N 1 2 250.301 3.228 1 0 CGAFLO COc1cc2c(cc1Br)[C@H](C(C)C)C[NH2+]CC2 ZINC000028131044 171548804 /nfs/dbraw/zinc/54/88/04/171548804.db2.gz IHRBUEKNYVJQIC-LBPRGKRZSA-N 1 2 298.224 3.343 1 0 CGAFLO FC(F)(F)c1ccccc1-c1nccc(-n2cc[nH+]c2)n1 ZINC000004239432 169947365 /nfs/dbraw/zinc/94/73/65/169947365.db2.gz UXQJUFSXQPBULP-UHFFFAOYSA-N 1 2 290.248 3.348 1 0 CGAFLO NC(=O)c1ccc(-c2cc(-c3ccsc3)c[nH+]c2N)cc1 ZINC000045338753 175361278 /nfs/dbraw/zinc/36/12/78/175361278.db2.gz ATYDGQKREQXCLO-UHFFFAOYSA-N 1 2 295.367 3.158 1 0 CGAFLO Cc1ccccc1-c1nc(C[NH+]2C[C@H](C)O[C@@H](C)C2)co1 ZINC000072184010 176335365 /nfs/dbraw/zinc/33/53/65/176335365.db2.gz BBYKCKABSBGSDF-KBPBESRZSA-N 1 2 286.375 3.259 1 0 CGAFLO Cc1[nH]c2cc(-c3nc4cc(N)ccc4o3)ccc2[nH+]1 ZINC000005027647 279122572 /nfs/dbraw/zinc/12/25/72/279122572.db2.gz USMSCRUBPSZWRK-UHFFFAOYSA-N 1 2 264.288 3.262 3 0 CGAFLO Cc1ccc(CN2CC[N@H+](Cc3ccc(C)o3)[C@@H](C)C2)o1 ZINC000022451097 171387812 /nfs/dbraw/zinc/38/78/12/171387812.db2.gz UGHIIVPRFLCBLZ-ZDUSSCGKSA-N 1 2 288.391 3.196 1 0 CGAFLO Cc1ccc(CN2CC[N@@H+](Cc3ccc(C)o3)[C@@H](C)C2)o1 ZINC000022451097 171387813 /nfs/dbraw/zinc/38/78/13/171387813.db2.gz UGHIIVPRFLCBLZ-ZDUSSCGKSA-N 1 2 288.391 3.196 1 0 CGAFLO Cc1nc2ccccc2c(N(C)c2ccc(N(C)C)[nH+]c2)n1 ZINC000038247791 174138115 /nfs/dbraw/zinc/13/81/15/174138115.db2.gz YWAGOXUERHPQNE-UHFFFAOYSA-N 1 2 293.374 3.167 1 0 CGAFLO CCc1c[nH+]c2n1-c1cccnc1N(CC)c1ncccc1-2 ZINC000005847776 170146951 /nfs/dbraw/zinc/14/69/51/170146951.db2.gz DQULFSKIWUXDKY-UHFFFAOYSA-N 1 2 291.358 3.363 1 0 CGAFLO O=C1Nc2ccccc2C[NH2+][C@H]1CSCc1ccccc1 ZINC000096904037 185127905 /nfs/dbraw/zinc/12/79/05/185127905.db2.gz DOXIKVVIOHCMBZ-INIZCTEOSA-N 1 2 298.411 3.030 1 0 CGAFLO COc1cc2cc[nH+]c(Cc3ccc(O)cc3)c2cc1O ZINC000012153769 290865524 /nfs/dbraw/zinc/86/55/24/290865524.db2.gz XUCRLUHFLBPVRO-UHFFFAOYSA-N 1 2 281.311 3.245 1 0 endogenous,in-man CGAFLO Oc1ccc2c(c1)CC[N@H+]1Cc3ccccc3C[C@@H]21 ZINC000039626879 174171092 /nfs/dbraw/zinc/17/10/92/174171092.db2.gz QXUOSGAFYZBCAK-KRWDZBQOSA-N 1 2 251.329 3.048 1 0 CGAFLO Oc1ccc2c(c1)CC[N@@H+]1Cc3ccccc3C[C@@H]21 ZINC000039626879 174171094 /nfs/dbraw/zinc/17/10/94/174171094.db2.gz QXUOSGAFYZBCAK-KRWDZBQOSA-N 1 2 251.329 3.048 1 0 CGAFLO Cc1c2ccccc2n2c1[C@H]1NCC[N@@H+](C(C)C)[C@@H]1CC2 ZINC000040488804 174290169 /nfs/dbraw/zinc/29/01/69/174290169.db2.gz QCZANTLREKLBPK-SJORKVTESA-N 1 2 283.419 3.077 1 0 CGAFLO Cc1c2ccccc2n2c1[C@H]1NCC[N@H+](C(C)C)[C@@H]1CC2 ZINC000040488804 174290170 /nfs/dbraw/zinc/29/01/70/174290170.db2.gz QCZANTLREKLBPK-SJORKVTESA-N 1 2 283.419 3.077 1 0 CGAFLO Cc1ccc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)cc1C ZINC000071280732 176108596 /nfs/dbraw/zinc/10/85/96/176108596.db2.gz JNIYBOVYGYUEST-UHFFFAOYSA-N 1 2 281.363 3.273 1 0 CGAFLO c1ccc(-c2[nH]c3c(cccc3N[C@H]3CCOC3)[nH+]2)cc1 ZINC000095562636 185008833 /nfs/dbraw/zinc/00/88/33/185008833.db2.gz HEVVTUKMFZLSLA-ZDUSSCGKSA-N 1 2 279.343 3.431 1 0 CGAFLO CC(C)n1nc(-c2ccc(Cl)cc2)c2c1nc[nH+]c2N ZINC000071295863 176112214 /nfs/dbraw/zinc/11/22/14/176112214.db2.gz IOMXIVABWISZJT-UHFFFAOYSA-N 1 2 287.754 3.310 1 0 CGAFLO Cc1cccc(-c2nc(C[NH+]3C[C@H](C)O[C@@H](C)C3)co2)c1 ZINC000072186022 176335794 /nfs/dbraw/zinc/33/57/94/176335794.db2.gz URXOYRMQVGZZHP-KBPBESRZSA-N 1 2 286.375 3.259 1 0 CGAFLO Cc1cccc(-c2nc(C[NH+]3C[C@@H](C)O[C@H](C)C3)co2)c1 ZINC000072186021 176335874 /nfs/dbraw/zinc/33/58/74/176335874.db2.gz URXOYRMQVGZZHP-ZIAGYGMSSA-N 1 2 286.375 3.259 1 0 CGAFLO CN1CCc2cc(Cl)c(O)cc2[C@H]([NH+]2CCCCC2)C1 ZINC000038344809 174140817 /nfs/dbraw/zinc/14/08/17/174140817.db2.gz KMGQNUYJWJFJQG-OAHLLOKOSA-N 1 2 294.826 3.061 1 0 CGAFLO Cc1[nH+]c[nH]c1CCC(=O)c1cn(C)c2ccccc12 ZINC000008569065 170340956 /nfs/dbraw/zinc/34/09/56/170340956.db2.gz QZNZJWLUNDXZQA-UHFFFAOYSA-N 1 2 267.332 3.025 1 0 investigational CGAFLO Cc1[nH]c[nH+]c1CCC(=O)c1cn(C)c2ccccc12 ZINC000008569065 170340957 /nfs/dbraw/zinc/34/09/57/170340957.db2.gz QZNZJWLUNDXZQA-UHFFFAOYSA-N 1 2 267.332 3.025 1 0 investigational CGAFLO NC(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccsc3)c2)cc1 ZINC000045336619 175360677 /nfs/dbraw/zinc/36/06/77/175360677.db2.gz YROMTDYPZVBUED-UHFFFAOYSA-N 1 2 295.367 3.158 1 0 CGAFLO Cc1[nH+]c[nH]c1CCC(=O)c1cc2ccccc2n1C ZINC000005116124 170067706 /nfs/dbraw/zinc/06/77/06/170067706.db2.gz AQCBJPZFJDPIGL-UHFFFAOYSA-N 1 2 267.332 3.025 1 0 in-vitro CGAFLO Cc1[nH]c[nH+]c1CCC(=O)c1cc2ccccc2n1C ZINC000005116124 170067707 /nfs/dbraw/zinc/06/77/07/170067707.db2.gz AQCBJPZFJDPIGL-UHFFFAOYSA-N 1 2 267.332 3.025 1 0 in-vitro CGAFLO CCCn1ccc(=O)c2c(N)[nH+]c(-c3ccccc3)cc21 ZINC000042965199 174928642 /nfs/dbraw/zinc/92/86/42/174928642.db2.gz SVXCTUYZEMGNRW-UHFFFAOYSA-N 1 2 279.343 3.056 1 0 CGAFLO Cc1cn(Cc2coc(-c3ccc(F)cc3)n2)c[nH+]1 ZINC000072184235 176335251 /nfs/dbraw/zinc/33/52/51/176335251.db2.gz AZDNNLREKCADAO-UHFFFAOYSA-N 1 2 257.268 3.034 1 0 CGAFLO CCCCSc1nsnc1C1=CCC[N@H+](C)C1 ZINC000005821656 170144040 /nfs/dbraw/zinc/14/40/40/170144040.db2.gz SFXHHGRYNXLPKT-UHFFFAOYSA-N 1 2 269.439 3.149 1 0 CGAFLO CCCCSc1nsnc1C1=CCC[N@@H+](C)C1 ZINC000005821656 170144042 /nfs/dbraw/zinc/14/40/42/170144042.db2.gz SFXHHGRYNXLPKT-UHFFFAOYSA-N 1 2 269.439 3.149 1 0 CGAFLO CCN1c2ncccc2-c2[nH+]cc(C)n2-c2cccnc21 ZINC000005841634 170145746 /nfs/dbraw/zinc/14/57/46/170145746.db2.gz BFLKQCLCTWVXBH-UHFFFAOYSA-N 1 2 277.331 3.109 1 0 CGAFLO O=[S@@]1C=CC2=C1CC[N@@H+](Cc1ccccc1Cl)C2 ZINC000261494646 571860925 /nfs/dbraw/zinc/86/09/25/571860925.db2.gz SSVDYGNPKZJQKO-GOSISDBHSA-N 1 2 279.792 3.076 1 0 endogenous,world CGAFLO O=[S@@]1C=CC2=C1CC[N@H+](Cc1ccccc1Cl)C2 ZINC000261494646 571860929 /nfs/dbraw/zinc/86/09/29/571860929.db2.gz SSVDYGNPKZJQKO-GOSISDBHSA-N 1 2 279.792 3.076 1 0 endogenous,world CGAFLO c1[nH+]cn2c1c(Nc1cccnc1)nc1ccccc12 ZINC000013441457 581092023 /nfs/dbraw/zinc/09/20/23/581092023.db2.gz JMUCJLDWJKRVHB-UHFFFAOYSA-N 1 2 261.288 3.021 1 0 CGAFLO Cc1sc2[nH+]c(N)nc(N)c2c1-c1ccc(Cl)cc1 ZINC000005891303 170150728 /nfs/dbraw/zinc/15/07/28/170150728.db2.gz JWNWSLQXBITNEM-UHFFFAOYSA-N 1 2 290.779 3.485 1 0 CGAFLO