smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CC(F)(F)F)[N@@H+]1CCCNC(=O)C1 ZINC000828308688 968778259 /nfs/dbraw/zinc/77/82/59/968778259.db2.gz YOCCBVHLTMTMJJ-SSDOTTSWSA-N 1 2 224.226 1.149 50 0 BDAALO C[C@H](CC(F)(F)F)[N@H+]1CCCNC(=O)C1 ZINC000828308688 968778262 /nfs/dbraw/zinc/77/82/62/968778262.db2.gz YOCCBVHLTMTMJJ-SSDOTTSWSA-N 1 2 224.226 1.149 50 0 BDAALO CC(C)(C)OC(=O)c1cc2c(nc[nH+]c2N)[nH]1 ZINC000950697790 974034300 /nfs/dbraw/zinc/03/43/00/974034300.db2.gz IODHEPNYPFJCGI-UHFFFAOYSA-N 1 2 234.259 1.495 50 0 BDAALO CC(C)n1cnnc1[C@H](C)Nc1cc[nH+]cc1F ZINC001529180620 990336740 /nfs/dbraw/zinc/33/67/40/990336740.db2.gz MIMUGRUBKLQVER-VIFPVBQESA-N 1 2 249.293 1.988 50 0 BDAALO CC[C@H]1CO[C@H](C)C[N@@H+]1CC(=O)N(CC)CC ZINC000044888965 398144385 /nfs/dbraw/zinc/14/43/85/398144385.db2.gz UYJRIEJMJMSBQQ-NEPJUHHUSA-N 1 2 242.363 1.354 50 0 BDAALO CC[C@H]1CO[C@H](C)C[N@H+]1CC(=O)N(CC)CC ZINC000044888965 398144386 /nfs/dbraw/zinc/14/43/86/398144386.db2.gz UYJRIEJMJMSBQQ-NEPJUHHUSA-N 1 2 242.363 1.354 50 0 BDAALO Cc1cc(N)nc(S[C@@H]2C[C@@H](C)OC2=O)[nH+]1 ZINC000048397732 178110231 /nfs/dbraw/zinc/11/02/31/178110231.db2.gz POHCIFUZPHSGLG-RNFRBKRXSA-N 1 2 239.300 1.163 50 0 BDAALO Cc1cc(NC(=O)C[NH+]2CCCCC2)no1 ZINC000000093374 178129559 /nfs/dbraw/zinc/12/95/59/178129559.db2.gz BJYSKMKQZDVVIE-UHFFFAOYSA-N 1 2 223.276 1.407 50 0 BDAALO Cc1ccc(C(=O)N(C)Cc2[nH]cc[nH+]2)c(C)n1 ZINC000070979451 178379923 /nfs/dbraw/zinc/37/99/23/178379923.db2.gz XEUQEMOYKQPBHD-UHFFFAOYSA-N 1 2 244.298 1.694 50 0 BDAALO O=C1CC[C@@H]2CCCC[C@]23c2[nH+]c[nH]c2CCN13 ZINC000096027940 342699495 /nfs/dbraw/zinc/69/94/95/342699495.db2.gz GBLISLUUELRPAG-IINYFYTJSA-N 1 2 245.326 1.974 50 0 BDAALO CC(C)CC(=O)NCc1ccc[nH+]c1N(C)C ZINC000043050850 342730016 /nfs/dbraw/zinc/73/00/16/342730016.db2.gz SABCMBKQLMSIAV-UHFFFAOYSA-N 1 2 235.331 1.810 50 0 BDAALO COC(=O)[C@]1(C)C[C@H](CO)[C@H](c2ccccc2)[NH2+]1 ZINC000091243670 398288469 /nfs/dbraw/zinc/28/84/69/398288469.db2.gz KKSBHAPHMQGUMS-DYEKYZERSA-N 1 2 249.310 1.261 50 0 BDAALO CCCC(=O)NCc1ccc[nH+]c1N(C)C ZINC000032686805 342862893 /nfs/dbraw/zinc/86/28/93/342862893.db2.gz UYMHWGRARLXMTC-UHFFFAOYSA-N 1 2 221.304 1.564 50 0 BDAALO Cc1nnc([C@H](C)N2CCn3cc[nH+]c3C2)o1 ZINC000097201137 398319399 /nfs/dbraw/zinc/31/93/99/398319399.db2.gz GCSHMRUTNNWQOC-QMMMGPOBSA-N 1 2 233.275 1.151 50 0 BDAALO Cc1noc(C[NH+]2CCC(c3cn[nH]c3)CC2)n1 ZINC000097202634 398319486 /nfs/dbraw/zinc/31/94/86/398319486.db2.gz SLYRBAXDYZQGBF-UHFFFAOYSA-N 1 2 247.302 1.481 50 0 BDAALO O=C1C[NH2+]C[C@@H]2c3cc(Cl)ccc3CCN12 ZINC000019788432 342957892 /nfs/dbraw/zinc/95/78/92/342957892.db2.gz SJUKXIIPHVWLHX-LLVKDONJSA-N 1 2 236.702 1.369 50 0 BDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccco1 ZINC000042511230 362005136 /nfs/dbraw/zinc/00/51/36/362005136.db2.gz BQGLIRHFILMSKR-VIFPVBQESA-N 1 2 219.244 1.295 50 0 BDAALO C[C@H](NC(=O)Cn1cc[nH+]c1)c1ccc(F)cc1 ZINC000010809609 343032041 /nfs/dbraw/zinc/03/20/41/343032041.db2.gz SAYQBFBNTHVBIO-JTQLQIEISA-N 1 2 247.273 1.900 50 0 BDAALO C[C@@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000023549869 343141085 /nfs/dbraw/zinc/14/10/85/343141085.db2.gz FVCBSNWOFICROU-LBPRGKRZSA-N 1 2 233.311 1.838 50 0 BDAALO COC(=O)[C@@H]1C[C@@H](Sc2ccccc2)C[NH2+]1 ZINC000034212673 343266591 /nfs/dbraw/zinc/26/65/91/343266591.db2.gz FLFNOZCQDVFYBU-MNOVXSKESA-N 1 2 237.324 1.682 50 0 BDAALO CC[C@H]1C[N@@H+]([C@H](C(N)=O)c2ccccc2)CCO1 ZINC000034871967 343279454 /nfs/dbraw/zinc/27/94/54/343279454.db2.gz ZRIAGSDXWOUEKL-STQMWFEESA-N 1 2 248.326 1.324 50 0 BDAALO CC[C@H]1C[N@H+]([C@H](C(N)=O)c2ccccc2)CCO1 ZINC000034871967 343279455 /nfs/dbraw/zinc/27/94/55/343279455.db2.gz ZRIAGSDXWOUEKL-STQMWFEESA-N 1 2 248.326 1.324 50 0 BDAALO CC[NH+]1CCN(C(=O)c2cccs2)CC1 ZINC000054559783 343658954 /nfs/dbraw/zinc/65/89/54/343658954.db2.gz JUGKNURRKFYERN-UHFFFAOYSA-N 1 2 224.329 1.526 50 0 BDAALO CCc1c[nH+]c(C)nc1N(C)Cc1nonc1C ZINC000065436126 343782876 /nfs/dbraw/zinc/78/28/76/343782876.db2.gz QOTDTTQVFGHLDW-UHFFFAOYSA-N 1 2 247.302 1.675 50 0 BDAALO CCOC(=O)[C@@H]1C[C@H]2CC(F)(F)CC[C@@H]2C[NH2+]1 ZINC000095742980 187288251 /nfs/dbraw/zinc/28/82/51/187288251.db2.gz FVSPFMPFQRIVIH-UTLUCORTSA-N 1 2 247.285 1.963 50 0 BDAALO O=C(N[C@H]1CCn2c[nH+]cc2C1)OC1CCC1 ZINC000585134585 344146773 /nfs/dbraw/zinc/14/67/73/344146773.db2.gz AZCREPONGGKCFT-VIFPVBQESA-N 1 2 235.287 1.477 50 0 BDAALO CCn1c[nH+]cc1CN1CC[C@@H]1C(F)F ZINC000585135982 344148179 /nfs/dbraw/zinc/14/81/79/344148179.db2.gz LABBXACAZHPXSO-SECBINFHSA-N 1 2 215.247 1.742 50 0 BDAALO C[C@H]1C[C@@H](C[N@H+](C)Cc2nnc[nH]2)CCO1 ZINC000408145063 344159826 /nfs/dbraw/zinc/15/98/26/344159826.db2.gz PKSMCXUEDYQTHS-UWVGGRQHSA-N 1 2 224.308 1.052 50 0 BDAALO C[C@H]1C[C@@H](C[N@@H+](C)Cc2nnc[nH]2)CCO1 ZINC000408145063 344159829 /nfs/dbraw/zinc/15/98/29/344159829.db2.gz PKSMCXUEDYQTHS-UWVGGRQHSA-N 1 2 224.308 1.052 50 0 BDAALO Cc1cccc(-n2ncc3c2nc[nH+]c3N)c1 ZINC000000103265 179002407 /nfs/dbraw/zinc/00/24/07/179002407.db2.gz WHRHRJFHSTUJDX-UHFFFAOYSA-N 1 2 225.255 1.706 50 0 BDAALO C[C@H]1C(=O)NCCC[N@H+]1Cc1cnc(C2CC2)o1 ZINC000628248409 346216480 /nfs/dbraw/zinc/21/64/80/346216480.db2.gz MAMFEUZELAHNKX-VIFPVBQESA-N 1 2 249.314 1.262 50 0 BDAALO C[C@H]1C(=O)NCCC[N@@H+]1Cc1cnc(C2CC2)o1 ZINC000628248409 346216483 /nfs/dbraw/zinc/21/64/83/346216483.db2.gz MAMFEUZELAHNKX-VIFPVBQESA-N 1 2 249.314 1.262 50 0 BDAALO Cc1ccccc1OC[C@@H](O)Cn1cc[nH+]c1 ZINC000027755777 187319797 /nfs/dbraw/zinc/31/97/97/187319797.db2.gz IKRGYRVFFMWICY-LBPRGKRZSA-N 1 2 232.283 1.631 50 0 BDAALO Cc1ccc(NC(=O)Cn2cc[nH+]c2)cc1 ZINC000010809234 347204181 /nfs/dbraw/zinc/20/41/81/347204181.db2.gz KCRYUZSFCQQVPG-UHFFFAOYSA-N 1 2 215.256 1.830 50 0 BDAALO Cc1ccccc1OCC[NH+]1CCOCC1 ZINC000019638110 179311310 /nfs/dbraw/zinc/31/13/10/179311310.db2.gz DDGYGBVGKHGWER-UHFFFAOYSA-N 1 2 221.300 1.706 50 0 BDAALO Cc1ccoc1C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000042513585 179507172 /nfs/dbraw/zinc/50/71/72/179507172.db2.gz QGCAZZYFFPFLAE-JTQLQIEISA-N 1 2 233.271 1.603 50 0 BDAALO CC(C)Cn1cc(NCc2[nH]cc[nH+]2)cn1 ZINC000090199925 191023613 /nfs/dbraw/zinc/02/36/13/191023613.db2.gz IJEQXWZKQYEWBL-UHFFFAOYSA-N 1 2 219.292 1.874 50 0 BDAALO Cc1[nH+]cc(CO)c(/C=C/Br)c1O ZINC000169337838 180160314 /nfs/dbraw/zinc/16/03/14/180160314.db2.gz MBPSYOBSKMDRRZ-NSCUHMNNSA-N 1 2 244.088 1.954 50 0 BDAALO Cc1ncc(C[NH2+]Cc2cc[nH]n2)s1 ZINC000040997659 180151551 /nfs/dbraw/zinc/15/15/51/180151551.db2.gz ANFYSFWRGZQLLX-UHFFFAOYSA-N 1 2 208.290 1.464 50 0 BDAALO C[C@@H]1C[N@H+](Cc2ncccn2)CCC1(F)F ZINC000334176035 352761310 /nfs/dbraw/zinc/76/13/10/352761310.db2.gz ADGHSTRFBAMOCW-SECBINFHSA-N 1 2 227.258 1.954 50 0 BDAALO C[C@@H]1C[N@@H+](Cc2ncccn2)CCC1(F)F ZINC000334176035 352761312 /nfs/dbraw/zinc/76/13/12/352761312.db2.gz ADGHSTRFBAMOCW-SECBINFHSA-N 1 2 227.258 1.954 50 0 BDAALO CC(=O)OCCC[N@H+]1CCO[C@H]1C(C)C ZINC000019911824 188004030 /nfs/dbraw/zinc/00/40/30/188004030.db2.gz UAUVEGPHFXAKNU-NSHDSACASA-N 1 2 215.293 1.254 50 0 BDAALO CC(=O)OCCC[N@@H+]1CCO[C@H]1C(C)C ZINC000019911824 188004031 /nfs/dbraw/zinc/00/40/31/188004031.db2.gz UAUVEGPHFXAKNU-NSHDSACASA-N 1 2 215.293 1.254 50 0 BDAALO NC(=O)[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000035287423 181266052 /nfs/dbraw/zinc/26/60/52/181266052.db2.gz IBDCMDIMPLMCLX-LLVKDONJSA-N 1 2 238.718 1.962 50 0 BDAALO OCCC1(CNc2cccc[nH+]2)CCOCC1 ZINC000074771552 356673111 /nfs/dbraw/zinc/67/31/11/356673111.db2.gz XUSAKJXUGGUIQW-UHFFFAOYSA-N 1 2 236.315 1.673 50 0 BDAALO CC1(C)C[N@H+](Cc2ccncc2)CC[S@]1=O ZINC000088615922 538573852 /nfs/dbraw/zinc/57/38/52/538573852.db2.gz AUXIBIKLAPTHCF-INIZCTEOSA-N 1 2 238.356 1.425 50 0 BDAALO CC1(C)C[N@@H+](Cc2ccncc2)CC[S@]1=O ZINC000088615922 538573858 /nfs/dbraw/zinc/57/38/58/538573858.db2.gz AUXIBIKLAPTHCF-INIZCTEOSA-N 1 2 238.356 1.425 50 0 BDAALO CCn1nc(C)c(C[NH2+]Cc2cccnc2C)n1 ZINC000585088461 538794315 /nfs/dbraw/zinc/79/43/15/538794315.db2.gz MFPVVJCGDSMAHQ-UHFFFAOYSA-N 1 2 245.330 1.600 50 0 BDAALO CCCCC1N2CC3(C)C[NH+]1CC(C)(C2)C3O ZINC000019323068 359928555 /nfs/dbraw/zinc/92/85/55/359928555.db2.gz BEPWCSRYUJRRQZ-UHFFFAOYSA-N 1 2 238.375 1.521 50 0 biogenic BDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccccc1F ZINC000037989330 360557540 /nfs/dbraw/zinc/55/75/40/360557540.db2.gz AUNQGWSHWAUHAW-JTQLQIEISA-N 1 2 247.273 1.841 50 0 BDAALO [NH3+]CC(=O)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000000395837 181349437 /nfs/dbraw/zinc/34/94/37/181349437.db2.gz GCEAYBXYMPCUKR-UHFFFAOYSA-N 1 2 247.081 1.209 50 0 BDAALO Cn1cnnc1C[NH+]1CCC(C(F)(F)F)CC1 ZINC000173774684 365445144 /nfs/dbraw/zinc/44/51/44/365445144.db2.gz ANUVPEYCUISGNG-UHFFFAOYSA-N 1 2 248.252 1.589 50 0 BDAALO O=C(COc1ccccc1)NCCn1cc[nH+]c1 ZINC000041816225 182003402 /nfs/dbraw/zinc/00/34/02/182003402.db2.gz SWMZVILVIYCEPV-UHFFFAOYSA-N 1 2 245.282 1.078 50 0 BDAALO O=C(Cn1cc[nH+]c1)Nc1cccc(F)c1 ZINC000010809392 182071081 /nfs/dbraw/zinc/07/10/81/182071081.db2.gz LJJBYGDRHUFMGL-UHFFFAOYSA-N 1 2 219.219 1.661 50 0 BDAALO Cc1cnc(CN2CCc3c([nH+]cn3C)C2)cn1 ZINC000069521419 373360744 /nfs/dbraw/zinc/36/07/44/373360744.db2.gz VWPDUPLBUZMFBV-UHFFFAOYSA-N 1 2 243.314 1.077 50 0 BDAALO O=C(NCCCn1cc[nH+]c1)c1ccco1 ZINC000002744834 182178600 /nfs/dbraw/zinc/17/86/00/182178600.db2.gz SJCOIXPRMXVMDX-UHFFFAOYSA-N 1 2 219.244 1.296 50 0 BDAALO O=C(NCc1[nH]cc[nH+]1)Nc1ccccn1 ZINC000089883874 182273815 /nfs/dbraw/zinc/27/38/15/182273815.db2.gz AGIUWVNAOGVTQJ-UHFFFAOYSA-N 1 2 217.232 1.126 50 0 BDAALO O=C(Nc1c[nH+]c2n1CCCC2)c1ccncn1 ZINC000067723154 182392235 /nfs/dbraw/zinc/39/22/35/182392235.db2.gz QSOWTWXXGQVYBI-UHFFFAOYSA-N 1 2 243.270 1.262 50 0 BDAALO OCc1ccc(NCC2=CCCOC2)[nH+]c1 ZINC000291590862 183165834 /nfs/dbraw/zinc/16/58/34/183165834.db2.gz PTUSMXYBIHQBQY-UHFFFAOYSA-N 1 2 220.272 1.333 50 0 BDAALO OCc1ccccc1OCCCn1cc[nH+]c1 ZINC000016488777 183168702 /nfs/dbraw/zinc/16/87/02/183168702.db2.gz PKJYWDBYSSYMPL-UHFFFAOYSA-N 1 2 232.283 1.845 50 0 BDAALO c1cc2ccc(NCC[NH+]3CCOCC3)nc2[nH]1 ZINC000072153855 183375715 /nfs/dbraw/zinc/37/57/15/183375715.db2.gz RMNSCZJCGKRUNE-UHFFFAOYSA-N 1 2 246.314 1.307 50 0 BDAALO c1ccc(-c2nnnn2-c2cc[nH+]cc2)cc1 ZINC000000208932 183385022 /nfs/dbraw/zinc/38/50/22/183385022.db2.gz ZETIMANHVGKVHD-UHFFFAOYSA-N 1 2 223.239 1.724 50 0 BDAALO c1ccc(NCn2nnc3ccccc32)[nH+]c1 ZINC000000286150 383851756 /nfs/dbraw/zinc/85/17/56/383851756.db2.gz IDHWGESQZWEGEL-UHFFFAOYSA-N 1 2 225.255 1.896 50 0 BDAALO CC[NH+](CC)c1ccc(NS(C)(=O)=O)cc1 ZINC000000394955 383864352 /nfs/dbraw/zinc/86/43/52/383864352.db2.gz RRDYLABGYWDHFB-UHFFFAOYSA-N 1 2 242.344 1.904 50 0 BDAALO C[NH2+][C@H](c1ccc(F)cc1)c1ncccn1 ZINC000037469165 383981037 /nfs/dbraw/zinc/98/10/37/383981037.db2.gz WSLPYTVJBVFRMG-LLVKDONJSA-N 1 2 217.247 1.925 50 0 BDAALO Cc1n[nH]c([C@@H]2[NH2+]CCc3nc[nH]c32)c1Cl ZINC000067724637 383938874 /nfs/dbraw/zinc/93/88/74/383938874.db2.gz WDTOBGATGGAPGQ-SNVBAGLBSA-N 1 2 237.694 1.330 50 0 BDAALO Cc1nnsc1CN(C)Cc1[nH]cc[nH+]1 ZINC000067850713 383952173 /nfs/dbraw/zinc/95/21/73/383952173.db2.gz VLTFVEGQLULLCJ-UHFFFAOYSA-N 1 2 223.305 1.202 50 0 BDAALO FC1(F)CN(Cc2c[nH+]c[nH]2)CC1(F)F ZINC000334794894 383952770 /nfs/dbraw/zinc/95/27/70/383952770.db2.gz TUTACDLMKWDALV-UHFFFAOYSA-N 1 2 223.173 1.496 50 0 BDAALO FC1(F)CN(Cc2c[nH]c[nH+]2)CC1(F)F ZINC000334794894 383952779 /nfs/dbraw/zinc/95/27/79/383952779.db2.gz TUTACDLMKWDALV-UHFFFAOYSA-N 1 2 223.173 1.496 50 0 BDAALO Cn1ccc(C[N@@H+]2CCO[C@@H](CF)C2)c1 ZINC000334859907 383969003 /nfs/dbraw/zinc/96/90/03/383969003.db2.gz OTKNQECPSOHSEA-NSHDSACASA-N 1 2 212.268 1.195 50 0 BDAALO Cn1ccc(C[N@H+]2CCO[C@@H](CF)C2)c1 ZINC000334859907 383969008 /nfs/dbraw/zinc/96/90/08/383969008.db2.gz OTKNQECPSOHSEA-NSHDSACASA-N 1 2 212.268 1.195 50 0 BDAALO COC(=O)[C@H]([NH3+])c1ccccc1C(F)(F)F ZINC000037459798 383977567 /nfs/dbraw/zinc/97/75/67/383977567.db2.gz DEKGFKIMYNPOMH-MRVPVSSYSA-N 1 2 233.189 1.878 50 0 biogenic BDAALO COC(=O)[C@H]1Cc2ccccc2C[N@@H+]1C ZINC000038478337 384084583 /nfs/dbraw/zinc/08/45/83/384084583.db2.gz QADFTFCXDJGMDK-LLVKDONJSA-N 1 2 205.257 1.216 50 0 biogenic BDAALO COC(=O)[C@H]1Cc2ccccc2C[N@H+]1C ZINC000038478337 384084592 /nfs/dbraw/zinc/08/45/92/384084592.db2.gz QADFTFCXDJGMDK-LLVKDONJSA-N 1 2 205.257 1.216 50 0 biogenic BDAALO COC(=O)c1cc2c([nH+]c1N)CCCC2 ZINC000039086955 384100348 /nfs/dbraw/zinc/10/03/48/384100348.db2.gz QHIJTJILLDJFKQ-UHFFFAOYSA-N 1 2 206.245 1.329 50 0 BDAALO CC(C)(C)OC(=O)N1CC(c2[nH]cc[nH+]2)C1 ZINC000066054676 384164690 /nfs/dbraw/zinc/16/46/90/384164690.db2.gz MYJQGRRBPAEGGW-UHFFFAOYSA-N 1 2 223.276 1.744 50 0 BDAALO CSc1nc2ncnc(-n3cc[nH+]c3)c2s1 ZINC000092583349 384186068 /nfs/dbraw/zinc/18/60/68/384186068.db2.gz SWBVPZHKHBHYCR-UHFFFAOYSA-N 1 2 249.324 1.994 50 0 BDAALO CC(C)n1ccc(C(=O)N[C@@H](C)c2[nH]cc[nH+]2)n1 ZINC000408518164 384266812 /nfs/dbraw/zinc/26/68/12/384266812.db2.gz VWRFGYQFYCYLMV-VIFPVBQESA-N 1 2 247.302 1.678 50 0 BDAALO CCOCC[N@H+](C)[C@@H](C)c1nnc(C)[nH]1 ZINC000408521266 384286715 /nfs/dbraw/zinc/28/67/15/384286715.db2.gz NWVOOZJUOXEHBO-QMMMGPOBSA-N 1 2 212.297 1.142 50 0 BDAALO CCOCC[N@@H+](C)[C@@H](C)c1nnc(C)[nH]1 ZINC000408521266 384286720 /nfs/dbraw/zinc/28/67/20/384286720.db2.gz NWVOOZJUOXEHBO-QMMMGPOBSA-N 1 2 212.297 1.142 50 0 BDAALO Cn1cc[nH+]c1CSC1CCOCC1 ZINC000095439486 384377802 /nfs/dbraw/zinc/37/78/02/384377802.db2.gz GEXPIGHSIBSFND-UHFFFAOYSA-N 1 2 212.318 1.832 50 0 BDAALO Cc1cccc(C(=O)OCC[NH+]2CCOCC2)c1 ZINC000019877206 384550440 /nfs/dbraw/zinc/55/04/40/384550440.db2.gz MMUPCRBGIJZGFN-UHFFFAOYSA-N 1 2 249.310 1.484 50 0 BDAALO Cn1c2ccccc2[nH+]c1N1CCOCC1 ZINC000178798349 384599220 /nfs/dbraw/zinc/59/92/20/384599220.db2.gz LYGVDHJNGWCYJA-UHFFFAOYSA-N 1 2 217.272 1.410 50 0 BDAALO C[C@@H](C(N)=O)[N@H+](C)Cc1ccc(Cl)nc1 ZINC000080912119 384730679 /nfs/dbraw/zinc/73/06/79/384730679.db2.gz GKYUPTJHJCQMNY-ZETCQYMHSA-N 1 2 227.695 1.041 50 0 BDAALO C[C@@H](C(N)=O)[N@@H+](C)Cc1ccc(Cl)nc1 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ZINC000058196592 384987551 /nfs/dbraw/zinc/98/75/51/384987551.db2.gz OOXAQUAJKXTYFA-UHFFFAOYSA-N 1 2 245.282 1.745 50 0 BDAALO C[N@@H+](CC(=O)Nc1ccncc1)Cc1ccco1 ZINC000058196592 384987559 /nfs/dbraw/zinc/98/75/59/384987559.db2.gz OOXAQUAJKXTYFA-UHFFFAOYSA-N 1 2 245.282 1.745 50 0 BDAALO CC/C=C(/C)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000058306131 384995976 /nfs/dbraw/zinc/99/59/76/384995976.db2.gz XZZDOFXERQGOMA-DKRCXCIFSA-N 1 2 240.347 1.180 50 0 BDAALO Nc1ccc(-c2ccccc2CO)c[nH+]1 ZINC000065385957 385304064 /nfs/dbraw/zinc/30/40/64/385304064.db2.gz LBCYNKFWGNXVGT-UHFFFAOYSA-N 1 2 200.241 1.823 50 0 BDAALO O=C(C[NH+]1CCC(O)CC1)c1ccccc1 ZINC000050132234 385308208 /nfs/dbraw/zinc/30/82/08/385308208.db2.gz GLMNBGIVIZFWAP-UHFFFAOYSA-N 1 2 219.284 1.326 50 0 BDAALO CC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000021141330 385850444 /nfs/dbraw/zinc/85/04/44/385850444.db2.gz YUJGTEPRCOUDJB-UHFFFAOYSA-N 1 2 203.245 1.013 50 0 BDAALO O=C1C[N@H+](Cc2ccncc2)[C@@H]2CCCC[C@@H]2N1 ZINC000225304903 386184766 /nfs/dbraw/zinc/18/47/66/386184766.db2.gz MJMSICILYIQAGZ-QWHCGFSZSA-N 1 2 245.326 1.325 50 0 BDAALO O=C1C[N@@H+](Cc2ccncc2)[C@@H]2CCCC[C@@H]2N1 ZINC000225304903 386184774 /nfs/dbraw/zinc/18/47/74/386184774.db2.gz MJMSICILYIQAGZ-QWHCGFSZSA-N 1 2 245.326 1.325 50 0 BDAALO CS[C@H](C)C(=O)N1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000241965775 386546650 /nfs/dbraw/zinc/54/66/50/386546650.db2.gz UVOKSSLMPLCHGI-BDAKNGLRSA-N 1 2 239.344 1.825 50 0 BDAALO CCOC(=O)[C@@H]([NH3+])[C@@H](O)c1ccc(Cl)cc1 ZINC000085274697 386964578 /nfs/dbraw/zinc/96/45/78/386964578.db2.gz JPICESXBDBFKHF-UWVGGRQHSA-N 1 2 243.690 1.264 50 0 BDAALO CC(C)CC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000065164066 387877165 /nfs/dbraw/zinc/87/71/65/387877165.db2.gz KYZGFHANKACSSK-UHFFFAOYSA-N 1 2 207.277 1.341 50 0 BDAALO CC(C)CC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000065164066 387877169 /nfs/dbraw/zinc/87/71/69/387877169.db2.gz KYZGFHANKACSSK-UHFFFAOYSA-N 1 2 207.277 1.341 50 0 BDAALO C[N@H+](Cc1ccc(F)cc1)[C@@H]1CCOC1=O ZINC000065517480 388076008 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CCOC(C)(C)CNc1nc[nH+]c(N)c1Cl ZINC000233705228 170315433 /nfs/dbraw/zinc/31/54/33/170315433.db2.gz PNKAOSTXGOLNFY-UHFFFAOYSA-N 1 2 244.726 1.939 50 0 BDAALO CCOC(C)(C)CNc1[nH+]cnc(N)c1Cl ZINC000233705228 170315435 /nfs/dbraw/zinc/31/54/35/170315435.db2.gz PNKAOSTXGOLNFY-UHFFFAOYSA-N 1 2 244.726 1.939 50 0 BDAALO CC[C@H](C)N(CC(=O)OC)Cc1c[nH+]cn1C ZINC000252485032 171312197 /nfs/dbraw/zinc/31/21/97/171312197.db2.gz GMTNSNGPCBOMQA-JTQLQIEISA-N 1 2 239.319 1.194 50 0 BDAALO CC[C@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000040493423 171336387 /nfs/dbraw/zinc/33/63/87/171336387.db2.gz JYJNBWPINSJMLA-JTQLQIEISA-N 1 2 244.298 1.796 50 0 BDAALO CCc1nnc(CN(CC)Cc2c[nH+]c(C)[nH]2)o1 ZINC000215171944 172049045 /nfs/dbraw/zinc/04/90/45/172049045.db2.gz NPMLCBGOYVOBMI-UHFFFAOYSA-N 1 2 249.318 1.686 50 0 BDAALO CCc1nnc(CN(CC)Cc2c[nH]c(C)[nH+]2)o1 ZINC000215171944 172049047 /nfs/dbraw/zinc/04/90/47/172049047.db2.gz NPMLCBGOYVOBMI-UHFFFAOYSA-N 1 2 249.318 1.686 50 0 BDAALO CCn1c2ccc(C)cc2c2n[nH+]c(NN)nc21 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Cc1cnccc1C[N@@H+]1CCO[C@@H](CF)C1 ZINC000334858454 383970687 /nfs/dbraw/zinc/97/06/87/383970687.db2.gz AHFPMDRDAQTUBH-LBPRGKRZSA-N 1 2 224.279 1.560 50 0 BDAALO Cc1cnccc1C[N@H+]1CCO[C@@H](CF)C1 ZINC000334858454 383970695 /nfs/dbraw/zinc/97/06/95/383970695.db2.gz AHFPMDRDAQTUBH-LBPRGKRZSA-N 1 2 224.279 1.560 50 0 BDAALO O=C1c2ccccc2C(=O)N1Cc1[nH]cc[nH+]1 ZINC000070461103 384111149 /nfs/dbraw/zinc/11/11/49/384111149.db2.gz RRAMJPGYKFBBSF-UHFFFAOYSA-N 1 2 227.223 1.206 50 0 BDAALO CC(C)=CC(=O)N1CCCn2c[nH+]cc2C1 ZINC000072161049 384198132 /nfs/dbraw/zinc/19/81/32/384198132.db2.gz YSJMYAYWNUPQOU-UHFFFAOYSA-N 1 2 219.288 1.582 50 0 BDAALO CN(C)CC[N@H+](C)Cc1ccc(F)cc1 ZINC000019606566 384529697 /nfs/dbraw/zinc/52/96/97/384529697.db2.gz CIGIVGXIVPFUAV-UHFFFAOYSA-N 1 2 210.296 1.819 50 0 BDAALO CN(C)CC[N@@H+](C)Cc1ccc(F)cc1 ZINC000019606566 384529700 /nfs/dbraw/zinc/52/97/00/384529700.db2.gz CIGIVGXIVPFUAV-UHFFFAOYSA-N 1 2 210.296 1.819 50 0 BDAALO O=Cc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000019840743 384544758 /nfs/dbraw/zinc/54/47/58/384544758.db2.gz VIMFODQAJMSULN-UHFFFAOYSA-N 1 2 235.283 1.210 50 0 BDAALO COC(=O)[C@H]([NH3+])c1ccc(Cl)c(F)c1 ZINC000049808678 384567227 /nfs/dbraw/zinc/56/72/27/384567227.db2.gz YULZAFXHGRLNKD-MRVPVSSYSA-N 1 2 217.627 1.652 50 0 biogenic BDAALO COC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000020230816 384602003 /nfs/dbraw/zinc/60/20/03/384602003.db2.gz YLFWRCNFZKUNOE-UHFFFAOYSA-N 1 2 235.283 1.305 50 0 BDAALO COC(=O)[C@H]([NH3+])c1cccc(C(F)(F)F)c1 ZINC000037459786 384826736 /nfs/dbraw/zinc/82/67/36/384826736.db2.gz PEUVKNUVXKCHHA-MRVPVSSYSA-N 1 2 233.189 1.878 50 0 biogenic BDAALO CC(=O)c1ccccc1NC(=O)C[N@@H+](C)C1CC1 ZINC000023186748 384790961 /nfs/dbraw/zinc/79/09/61/384790961.db2.gz RDLPBHUBTUMXOV-UHFFFAOYSA-N 1 2 246.310 1.922 50 0 BDAALO CC(=O)c1ccccc1NC(=O)C[N@H+](C)C1CC1 ZINC000023186748 384790971 /nfs/dbraw/zinc/79/09/71/384790971.db2.gz RDLPBHUBTUMXOV-UHFFFAOYSA-N 1 2 246.310 1.922 50 0 BDAALO CC(C)c1nc([C@@H]2C[N@H+](C(C)C)CCO2)no1 ZINC000095958170 384919693 /nfs/dbraw/zinc/91/96/93/384919693.db2.gz SAERDFWNUZRSGU-JTQLQIEISA-N 1 2 239.319 1.975 50 0 BDAALO CC(C)c1nc([C@@H]2C[N@@H+](C(C)C)CCO2)no1 ZINC000095958170 384919696 /nfs/dbraw/zinc/91/96/96/384919696.db2.gz SAERDFWNUZRSGU-JTQLQIEISA-N 1 2 239.319 1.975 50 0 BDAALO Cc1nnc([C@H]2Cc3ccccc3C[NH2+]2)o1 ZINC000057214413 384932785 /nfs/dbraw/zinc/93/27/85/384932785.db2.gz OEICBVMYDPSCBA-LLVKDONJSA-N 1 2 215.256 1.765 50 0 BDAALO CCOCCNC(=O)Nc1cc[nH+]cc1C ZINC000096489254 384942721 /nfs/dbraw/zinc/94/27/21/384942721.db2.gz GPTFDRFPIPNZFL-UHFFFAOYSA-N 1 2 223.276 1.548 50 0 BDAALO O=c1cc2c(nn1C[NH+]1CCCCC1)CCC2 ZINC000058402832 385002220 /nfs/dbraw/zinc/00/22/20/385002220.db2.gz PPORPCVFCXEHHL-UHFFFAOYSA-N 1 2 233.315 1.175 50 0 BDAALO COC(=O)[C@H]1CC[C@H](c2ccccc2)[NH2+]1 ZINC000034566128 385284180 /nfs/dbraw/zinc/28/41/80/385284180.db2.gz PLTYXWQEMLQCPO-GHMZBOCLSA-N 1 2 205.257 1.653 50 0 BDAALO FC(F)[C@H]1CCCN1Cc1c[nH+]c[nH]1 ZINC000335901379 385332754 /nfs/dbraw/zinc/33/27/54/385332754.db2.gz YGTMJUGRNVRBNV-MRVPVSSYSA-N 1 2 201.220 1.639 50 0 BDAALO FC(F)[C@H]1CCCN1Cc1c[nH]c[nH+]1 ZINC000335901379 385332756 /nfs/dbraw/zinc/33/27/56/385332756.db2.gz YGTMJUGRNVRBNV-MRVPVSSYSA-N 1 2 201.220 1.639 50 0 BDAALO CCCc1noc(C[N@H+](CC)[C@@H](C)COC)n1 ZINC000052218924 385708287 /nfs/dbraw/zinc/70/82/87/385708287.db2.gz UDJKEDVMPYLVKK-JTQLQIEISA-N 1 2 241.335 1.879 50 0 BDAALO CCCc1noc(C[N@@H+](CC)[C@@H](C)COC)n1 ZINC000052218924 385708293 /nfs/dbraw/zinc/70/82/93/385708293.db2.gz UDJKEDVMPYLVKK-JTQLQIEISA-N 1 2 241.335 1.879 50 0 BDAALO C[C@@]1(C(=O)Nc2ccc(N)[nH+]c2)CC1(F)F ZINC000335032925 385920715 /nfs/dbraw/zinc/92/07/15/385920715.db2.gz CFGBZUAZYLFQFJ-VIFPVBQESA-N 1 2 227.214 1.478 50 0 BDAALO CC(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000030600032 386218547 /nfs/dbraw/zinc/21/85/47/386218547.db2.gz AJARLQOQQRCMNP-UHFFFAOYSA-N 1 2 202.217 1.226 50 0 BDAALO C[C@@H]([NH2+][C@H]1C[C@@H](C)OC1=O)[C@@H](C)n1cccn1 ZINC000229568085 387179771 /nfs/dbraw/zinc/17/97/71/387179771.db2.gz XLRCKWRJQOSDJY-DBIOUOCHSA-N 1 2 237.303 1.126 50 0 BDAALO CSC[C@H](CCO)Nc1cccc[nH+]1 ZINC000077236946 387451716 /nfs/dbraw/zinc/45/17/16/387451716.db2.gz WJPMVTPNUIIQIP-VIFPVBQESA-N 1 2 212.318 1.608 50 0 BDAALO Cc1[nH]c2c([nH+]1)CCN(C(=O)C[C@@H]1CCOC1)C2 ZINC000426405186 387565860 /nfs/dbraw/zinc/56/58/60/387565860.db2.gz UBUIJPWSOWULFN-JTQLQIEISA-N 1 2 249.314 1.029 50 0 BDAALO Cc1[nH]c2c([nH+]1)CN(C(=O)C[C@@H]1CCOC1)CC2 ZINC000426405186 387565863 /nfs/dbraw/zinc/56/58/63/387565863.db2.gz UBUIJPWSOWULFN-JTQLQIEISA-N 1 2 249.314 1.029 50 0 BDAALO COC(=O)c1occc1C[NH+]1CCC(O)CC1 ZINC000049932475 387689584 /nfs/dbraw/zinc/68/95/84/387689584.db2.gz FMFJKXYLGPXKAO-UHFFFAOYSA-N 1 2 239.271 1.023 50 0 BDAALO NNc1[nH+]cnc2c(-c3ccccc3)c[nH]c21 ZINC000057519835 388361310 /nfs/dbraw/zinc/36/13/10/388361310.db2.gz QFLVEEPLUTWLAD-UHFFFAOYSA-N 1 2 225.255 1.911 50 0 BDAALO c1ccc(N[NH+]=C2CCCCCN2)nc1 ZINC000003182144 388368268 /nfs/dbraw/zinc/36/82/68/388368268.db2.gz YSIYHPFGWFUHAA-UHFFFAOYSA-N 1 2 204.277 1.971 50 0 BDAALO CN(C)c1cccc(C[N@H+](C)[C@@H]2CCOC2=O)c1 ZINC000089922182 388373013 /nfs/dbraw/zinc/37/30/13/388373013.db2.gz WGTHGFASJNFHCJ-CYBMUJFWSA-N 1 2 248.326 1.500 50 0 BDAALO CN(C)c1cccc(C[N@@H+](C)[C@@H]2CCOC2=O)c1 ZINC000089922182 388373017 /nfs/dbraw/zinc/37/30/17/388373017.db2.gz WGTHGFASJNFHCJ-CYBMUJFWSA-N 1 2 248.326 1.500 50 0 BDAALO Cc1ccc(C(=O)NCCn2cc[nH+]c2)c(C)c1 ZINC000041904463 388440122 /nfs/dbraw/zinc/44/01/22/388440122.db2.gz HHMRKBICOVXUTC-UHFFFAOYSA-N 1 2 243.310 1.930 50 0 BDAALO O=C(CC1CCCCC1)NCCn1cc[nH+]c1 ZINC000041979464 388441466 /nfs/dbraw/zinc/44/14/66/388441466.db2.gz NWWUNFFDWTUPKG-UHFFFAOYSA-N 1 2 235.331 1.970 50 0 BDAALO Cc1nnc(C[N@H+]2CCC[C@@H]2c2cnn(C)c2)o1 ZINC000071797299 388446631 /nfs/dbraw/zinc/44/66/31/388446631.db2.gz YVLYKVZCLZPUKV-LLVKDONJSA-N 1 2 247.302 1.449 50 0 BDAALO Cc1nnc(C[N@@H+]2CCC[C@@H]2c2cnn(C)c2)o1 ZINC000071797299 388446632 /nfs/dbraw/zinc/44/66/32/388446632.db2.gz YVLYKVZCLZPUKV-LLVKDONJSA-N 1 2 247.302 1.449 50 0 BDAALO CC[C@@H](CO)NC(=O)Nc1cc[nH+]cc1C ZINC000096489234 388820751 /nfs/dbraw/zinc/82/07/51/388820751.db2.gz ZLLKJSPVWJBXKB-VIFPVBQESA-N 1 2 223.276 1.282 50 0 BDAALO Cc1nc(N2CCC(CF)CC2)cc[nH+]1 ZINC000294911775 132219580 /nfs/dbraw/zinc/21/95/80/132219580.db2.gz FSTREMJJTSYWGJ-UHFFFAOYSA-N 1 2 209.268 1.971 50 0 BDAALO CC(C)(C)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019081444 132323897 /nfs/dbraw/zinc/32/38/97/132323897.db2.gz LKTNFNOQIUYEQM-UHFFFAOYSA-N 1 2 247.342 1.776 50 0 BDAALO CC(C)c1noc([C@@H](C)[NH+]2CCC(O)CC2)n1 ZINC000044584520 398035497 /nfs/dbraw/zinc/03/54/97/398035497.db2.gz ZRACREDQQCDABM-SECBINFHSA-N 1 2 239.319 1.711 50 0 BDAALO Cc1cccc(-n2ncnc2C[NH+]2CCCC2)n1 ZINC000670471173 487529520 /nfs/dbraw/zinc/52/95/20/487529520.db2.gz GAIWQFNHKYTTKZ-UHFFFAOYSA-N 1 2 243.314 1.567 50 0 BDAALO C[C@@H](OC(C)(C)C)[C@H]([NH3+])C(=O)OC(C)(C)C ZINC000056961731 176002285 /nfs/dbraw/zinc/00/22/85/176002285.db2.gz PPDIUNOGUIAFLV-BDAKNGLRSA-N 1 2 231.336 1.859 50 0 BDAALO CC(C)NC(=O)c1cc(N)ccc1-n1cc[nH+]c1 ZINC000066442663 167084798 /nfs/dbraw/zinc/08/47/98/167084798.db2.gz PSHHRZUHFYDUDB-UHFFFAOYSA-N 1 2 244.298 1.593 50 0 BDAALO CCC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000036393514 168232594 /nfs/dbraw/zinc/23/25/94/168232594.db2.gz SDDMIVANVSWSOT-UHFFFAOYSA-N 1 2 207.277 1.174 50 0 BDAALO CCOC(=O)CCc1ccc2c([nH+]1)NCCC2 ZINC000095483614 170212619 /nfs/dbraw/zinc/21/26/19/170212619.db2.gz IFVFWRBRBWRJFJ-UHFFFAOYSA-N 1 2 234.299 1.935 50 0 BDAALO CCOC(=O)c1nc2c(s1)C[N@H+](C)CC2 ZINC000042407151 170307855 /nfs/dbraw/zinc/30/78/55/170307855.db2.gz MQNZLFYVIHQRLR-UHFFFAOYSA-N 1 2 226.301 1.308 50 0 BDAALO CCOC(=O)c1nc2c(s1)C[N@@H+](C)CC2 ZINC000042407151 170307856 /nfs/dbraw/zinc/30/78/56/170307856.db2.gz MQNZLFYVIHQRLR-UHFFFAOYSA-N 1 2 226.301 1.308 50 0 BDAALO CCOCCCNC(=O)Nc1cc[nH+]cc1C ZINC000096489226 170378306 /nfs/dbraw/zinc/37/83/06/170378306.db2.gz XBMNFMHGEWZEQS-UHFFFAOYSA-N 1 2 237.303 1.938 50 0 BDAALO C[NH+]1CCN(C(=O)c2cc(F)ccc2F)CC1 ZINC000016626226 173070891 /nfs/dbraw/zinc/07/08/91/173070891.db2.gz GYXZLMLDVATEOS-UHFFFAOYSA-N 1 2 240.253 1.352 50 0 BDAALO C[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000022130724 173074460 /nfs/dbraw/zinc/07/44/60/173074460.db2.gz KCXTZDGNFAQAQK-UHFFFAOYSA-N 1 2 222.263 1.213 50 0 BDAALO CN1CC[NH+](CCOc2ccccc2C=O)CC1 ZINC000019201182 173082440 /nfs/dbraw/zinc/08/24/40/173082440.db2.gz LPKVLSKAKVNXOV-UHFFFAOYSA-N 1 2 248.326 1.125 50 0 BDAALO COCC[NH+](CCOC)Cc1cc(C)on1 ZINC000060992706 174295752 /nfs/dbraw/zinc/29/57/52/174295752.db2.gz OPLSZBGFSRBYNQ-UHFFFAOYSA-N 1 2 228.292 1.078 50 0 BDAALO COc1ccc(C[NH2+]Cc2cc(C)on2)cc1O ZINC000044692184 175108322 /nfs/dbraw/zinc/10/83/22/175108322.db2.gz ZEIGFGKVYHQVGO-UHFFFAOYSA-N 1 2 248.282 1.987 50 0 BDAALO C[C@@H]([NH2+]Cc1ccc(F)cn1)c1nccn1C ZINC000341845832 175898957 /nfs/dbraw/zinc/89/89/57/175898957.db2.gz ZHARVPCEQKIIRV-SECBINFHSA-N 1 2 234.278 1.805 50 0 BDAALO C[C@@H]1CCCC[C@@H]1OCC[NH+]1CCOCC1 ZINC000046037515 176082976 /nfs/dbraw/zinc/08/29/76/176082976.db2.gz WOLFTVOMQSFXSD-OLZOCXBDSA-N 1 2 227.348 1.914 50 0 BDAALO C[C@H]1CCCC[C@@H]1NC(=O)Cn1cc[nH+]c1 ZINC000010809466 177081733 /nfs/dbraw/zinc/08/17/33/177081733.db2.gz UGXOULSXACTTNB-QWRGUYRKSA-N 1 2 221.304 1.578 50 0 BDAALO C[C@H]1COCC[N@@H+]1C[C@@H](O)c1ccccc1F ZINC000221354824 177292894 /nfs/dbraw/zinc/29/28/94/177292894.db2.gz BYBHCYOEAHWITC-GXFFZTMASA-N 1 2 239.290 1.580 50 0 BDAALO C[C@H]1COCC[N@H+]1C[C@@H](O)c1ccccc1F ZINC000221354824 177292895 /nfs/dbraw/zinc/29/28/95/177292895.db2.gz BYBHCYOEAHWITC-GXFFZTMASA-N 1 2 239.290 1.580 50 0 BDAALO CCCOCC(=O)N[C@@H](C)c1[nH]cc(C)[nH+]1 ZINC000534667459 323158555 /nfs/dbraw/zinc/15/85/55/323158555.db2.gz XDIWGDKXVJBKOF-VIFPVBQESA-N 1 2 225.292 1.322 50 0 BDAALO Cc1c[nH]c([C@@H](C)NC(=O)c2cccc(N)n2)[nH+]1 ZINC000534675030 323158681 /nfs/dbraw/zinc/15/86/81/323158681.db2.gz UUECYUHIZITLMC-MRVPVSSYSA-N 1 2 245.286 1.186 50 0 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182387449 /nfs/dbraw/zinc/38/74/49/182387449.db2.gz OZHJBKJBABNSAY-UHFFFAOYSA-N 1 2 248.213 1.884 50 0 BDAALO CCCC[C@H](Nc1nc[nH+]c(C)c1C)C(N)=O ZINC000091779596 169013169 /nfs/dbraw/zinc/01/31/69/169013169.db2.gz LTHSDQOPZRPOQL-JTQLQIEISA-N 1 2 236.319 1.549 50 0 BDAALO OC[C@@H](CNc1cccc[nH+]1)Cc1ccccn1 ZINC000096455828 183106340 /nfs/dbraw/zinc/10/63/40/183106340.db2.gz SPBVDQIQABUXOF-GFCCVEGCSA-N 1 2 243.310 1.740 50 0 BDAALO O[C@@H](COc1ccc(F)cc1)Cn1cc[nH+]c1 ZINC000005594848 183181642 /nfs/dbraw/zinc/18/16/42/183181642.db2.gz XJBQPMNOTVLORR-LLVKDONJSA-N 1 2 236.246 1.462 50 0 BDAALO CCCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](CC)C1 ZINC000229171578 169246919 /nfs/dbraw/zinc/24/69/19/169246919.db2.gz YJOCADSOOTUFNV-QWRGUYRKSA-N 1 2 228.336 1.012 50 0 BDAALO CCCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](CC)C1 ZINC000229171578 169246920 /nfs/dbraw/zinc/24/69/20/169246920.db2.gz YJOCADSOOTUFNV-QWRGUYRKSA-N 1 2 228.336 1.012 50 0 BDAALO c1nn(-c2ccccc2)cc1C[NH+]1CCOCC1 ZINC000040477860 183386141 /nfs/dbraw/zinc/38/61/41/183386141.db2.gz YZQQMBJWGRYTFQ-UHFFFAOYSA-N 1 2 243.310 1.705 50 0 BDAALO CCc1cc(CN(C)Cc2[nH]cc[nH+]2)on1 ZINC000067955531 383963737 /nfs/dbraw/zinc/96/37/37/383963737.db2.gz BCKIDGRTSQAWMR-UHFFFAOYSA-N 1 2 220.276 1.592 50 0 BDAALO COC(=O)[C@H]([NH2+]Cc1ccccc1)C(C)C ZINC000002510789 383969548 /nfs/dbraw/zinc/96/95/48/383969548.db2.gz LFUIOAXMANYSCA-GFCCVEGCSA-N 1 2 221.300 1.974 50 0 BDAALO C[C@@H]1C[C@H]1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000022024427 384050637 /nfs/dbraw/zinc/05/06/37/384050637.db2.gz QUCXOKHKJLGQAV-MWLCHTKSSA-N 1 2 229.283 1.607 50 0 BDAALO CCCc1c[nH+]c(C)nc1N1C[C@@H](C)[C@@](C)(O)C1 ZINC000091713282 384140119 /nfs/dbraw/zinc/14/01/19/384140119.db2.gz FIFXHZPGXKSRAR-YGRLFVJLSA-N 1 2 249.358 1.945 50 0 BDAALO C=CC(=O)N1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000408525942 384292001 /nfs/dbraw/zinc/29/20/01/384292001.db2.gz UOPONIRSIWXBFN-NSHDSACASA-N 1 2 233.315 1.387 50 0 BDAALO COC(=O)[C@H](C)SCCn1cc[nH+]c1 ZINC000097102209 384360014 /nfs/dbraw/zinc/36/00/14/384360014.db2.gz JSDZXBPEYVFNFR-QMMMGPOBSA-N 1 2 214.290 1.178 50 0 BDAALO COC(=O)[C@@H](C)SCCn1cc[nH+]c1 ZINC000097102211 384360175 /nfs/dbraw/zinc/36/01/75/384360175.db2.gz JSDZXBPEYVFNFR-MRVPVSSYSA-N 1 2 214.290 1.178 50 0 BDAALO CS(=O)(=O)c1cccc(-c2ccc(N)[nH+]c2)c1 ZINC000095495480 384377929 /nfs/dbraw/zinc/37/79/29/384377929.db2.gz XKMHVTBQIPMSQF-UHFFFAOYSA-N 1 2 248.307 1.734 50 0 BDAALO CC(C)(C)OC(=O)NCc1cc[nH+]c(N)c1 ZINC000095698494 384387592 /nfs/dbraw/zinc/38/75/92/384387592.db2.gz JTKROKSMVFTCKQ-UHFFFAOYSA-N 1 2 223.276 1.689 50 0 BDAALO C[C@H](Cc1ccccc1F)[NH2+]N1CCOCC1 ZINC000096876677 384482130 /nfs/dbraw/zinc/48/21/30/384482130.db2.gz SLADOCXZHZXGJT-LLVKDONJSA-N 1 2 238.306 1.594 50 0 BDAALO CCc1ccccc1O[C@@H]1C[NH2+][C@H](C(=O)OC)C1 ZINC000019735828 384535033 /nfs/dbraw/zinc/53/50/33/384535033.db2.gz ARWYEBXUXZPWTD-RYUDHWBXSA-N 1 2 249.310 1.531 50 0 BDAALO COC(=O)[C@@H]([NH3+])c1ccc(Cl)c(F)c1 ZINC000049808679 384568672 /nfs/dbraw/zinc/56/86/72/384568672.db2.gz YULZAFXHGRLNKD-QMMMGPOBSA-N 1 2 217.627 1.652 50 0 biogenic BDAALO COC(=O)[C@@H](C)[NH+]1CCC(C(F)(F)F)CC1 ZINC000083889910 384810431 /nfs/dbraw/zinc/81/04/31/384810431.db2.gz VDDMRJNFRLZOGN-SSDOTTSWSA-N 1 2 239.237 1.822 50 0 BDAALO COC(=O)[C@@H]1CC[C@H](c2ccccc2)[NH2+]1 ZINC000057348915 384939356 /nfs/dbraw/zinc/93/93/56/384939356.db2.gz PLTYXWQEMLQCPO-MNOVXSKESA-N 1 2 205.257 1.653 50 0 BDAALO NNc1[nH+]ccnc1Oc1ccc(F)cc1 ZINC000057352301 384940737 /nfs/dbraw/zinc/94/07/37/384940737.db2.gz DUIPCDCKEAKQOH-UHFFFAOYSA-N 1 2 220.207 1.694 50 0 BDAALO COC(=O)[C@H](C)[N@H+](C)Cc1ccccc1 ZINC000059798394 385055766 /nfs/dbraw/zinc/05/57/66/385055766.db2.gz ICLIPUDSQHQCDK-JTQLQIEISA-N 1 2 207.273 1.680 50 0 BDAALO COC(=O)[C@H](C)[N@@H+](C)Cc1ccccc1 ZINC000059798394 385055772 /nfs/dbraw/zinc/05/57/72/385055772.db2.gz ICLIPUDSQHQCDK-JTQLQIEISA-N 1 2 207.273 1.680 50 0 BDAALO S=c1[nH]nc(C[NH+]2CCCCCC2)o1 ZINC000061722125 385134094 /nfs/dbraw/zinc/13/40/94/385134094.db2.gz IKVLUDJXAAORSS-UHFFFAOYSA-N 1 2 213.306 1.734 50 0 BDAALO COC[C@@H](O)C[N@H+](C)Cc1ncc(C(C)C)o1 ZINC000096424657 385164461 /nfs/dbraw/zinc/16/44/61/385164461.db2.gz JLQRTVWPIGVYAZ-JTQLQIEISA-N 1 2 242.319 1.237 50 0 BDAALO COC[C@@H](O)C[N@@H+](C)Cc1ncc(C(C)C)o1 ZINC000096424657 385164468 /nfs/dbraw/zinc/16/44/68/385164468.db2.gz JLQRTVWPIGVYAZ-JTQLQIEISA-N 1 2 242.319 1.237 50 0 BDAALO O=S1(=O)C[C@@H]([NH+]2CCCC2)c2ccccc21 ZINC000063598812 385232168 /nfs/dbraw/zinc/23/21/68/385232168.db2.gz HZENQEDQLWABHN-LLVKDONJSA-N 1 2 237.324 1.611 50 0 BDAALO C[C@@H](CO)[NH2+]Cc1nc(C2CCCCC2)no1 ZINC000065407636 385306461 /nfs/dbraw/zinc/30/64/61/385306461.db2.gz LLWODLOQLZPKSO-VIFPVBQESA-N 1 2 239.319 1.588 50 0 BDAALO COC(=O)[C@@H](C)C[N@H+](C)[C@H](C)c1noc(C)n1 ZINC000225675857 386210906 /nfs/dbraw/zinc/21/09/06/386210906.db2.gz DOBNSAUZPPUMMQ-JGVFFNPUSA-N 1 2 241.291 1.180 50 0 BDAALO COC(=O)[C@@H](C)C[N@@H+](C)[C@H](C)c1noc(C)n1 ZINC000225675857 386210910 /nfs/dbraw/zinc/21/09/10/386210910.db2.gz DOBNSAUZPPUMMQ-JGVFFNPUSA-N 1 2 241.291 1.180 50 0 BDAALO CSCCC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000044934249 386337479 /nfs/dbraw/zinc/33/74/79/386337479.db2.gz QVNBCKREDWWTEJ-SECBINFHSA-N 1 2 227.333 1.141 50 0 BDAALO COC(=O)c1cccc(NCc2[nH+]ccn2C)c1 ZINC000049801939 387055811 /nfs/dbraw/zinc/05/58/11/387055811.db2.gz NGWLNLBNADYOQK-UHFFFAOYSA-N 1 2 245.282 1.819 50 0 BDAALO CN(C)c1[nH+]cccc1NC(=O)COCC1CC1 ZINC000089322897 387295689 /nfs/dbraw/zinc/29/56/89/387295689.db2.gz MQFPLZOKOJUFQO-UHFFFAOYSA-N 1 2 249.314 1.513 50 0 BDAALO C(c1nnc2n1CCC2)[NH+]1CCC(=C2CC2)CC1 ZINC000575607022 387394826 /nfs/dbraw/zinc/39/48/26/387394826.db2.gz UALHNQFTKWHUCG-UHFFFAOYSA-N 1 2 244.342 1.911 50 0 BDAALO Cc1nc(N2CCOCC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426486130 387573023 /nfs/dbraw/zinc/57/30/23/387573023.db2.gz YVTBTPNKINYVRA-LLVKDONJSA-N 1 2 249.314 1.126 50 0 BDAALO COc1cccc(C[NH+]2CC(n3ccnc3)C2)c1 ZINC000575550585 387654458 /nfs/dbraw/zinc/65/44/58/387654458.db2.gz WNCUINJAMMUTOS-UHFFFAOYSA-N 1 2 243.310 1.949 50 0 BDAALO CO[C@H]1CC[C@H](Nc2nc[nH+]c(N)c2Cl)C1 ZINC000300372436 387992992 /nfs/dbraw/zinc/99/29/92/387992992.db2.gz XBGLPEREQOROIA-BQBZGAKWSA-N 1 2 242.710 1.692 50 0 BDAALO CO[C@H]1CC[C@H](Nc2[nH+]cnc(N)c2Cl)C1 ZINC000300372436 387992996 /nfs/dbraw/zinc/99/29/96/387992996.db2.gz XBGLPEREQOROIA-BQBZGAKWSA-N 1 2 242.710 1.692 50 0 BDAALO COC[C@@H]1C[N@H+](Cc2cncs2)C[C@@H](C)O1 ZINC000249208021 388075011 /nfs/dbraw/zinc/07/50/11/388075011.db2.gz SCFXSQIDWXEZRK-ZJUUUORDSA-N 1 2 242.344 1.379 50 0 BDAALO COC[C@@H]1C[N@@H+](Cc2cncs2)C[C@@H](C)O1 ZINC000249208021 388075015 /nfs/dbraw/zinc/07/50/15/388075015.db2.gz SCFXSQIDWXEZRK-ZJUUUORDSA-N 1 2 242.344 1.379 50 0 BDAALO CC[C@H]1C[N@H+](CC(=O)NC2CCCC2)CCO1 ZINC000065622085 388170945 /nfs/dbraw/zinc/17/09/45/388170945.db2.gz GURMGWWFURXMJV-LBPRGKRZSA-N 1 2 240.347 1.156 50 0 BDAALO CC[C@H]1C[N@@H+](CC(=O)NC2CCCC2)CCO1 ZINC000065622085 388170948 /nfs/dbraw/zinc/17/09/48/388170948.db2.gz GURMGWWFURXMJV-LBPRGKRZSA-N 1 2 240.347 1.156 50 0 BDAALO Nc1[nH+]cnc(N[C@H]2CCC[C@H](O)C2)c1Cl ZINC000302810372 388344953 /nfs/dbraw/zinc/34/49/53/388344953.db2.gz YMPABLPOVINQDI-BQBZGAKWSA-N 1 2 242.710 1.428 50 0 BDAALO Nc1nc[nH+]c(N[C@H]2CCC[C@H](O)C2)c1Cl ZINC000302810372 388344955 /nfs/dbraw/zinc/34/49/55/388344955.db2.gz YMPABLPOVINQDI-BQBZGAKWSA-N 1 2 242.710 1.428 50 0 BDAALO Cc1csc(NC(=O)NCc2[nH]cc[nH+]2)n1 ZINC000089705764 388362898 /nfs/dbraw/zinc/36/28/98/388362898.db2.gz LDJCZFCADQNMBG-UHFFFAOYSA-N 1 2 237.288 1.496 50 0 BDAALO Cn1cc(C[NH2+][C@@H]2CCCC[C@H]2F)nn1 ZINC000335631412 388452715 /nfs/dbraw/zinc/45/27/15/388452715.db2.gz NWUFUUFDKOGZDU-NXEZZACHSA-N 1 2 212.272 1.185 50 0 BDAALO c1cn(-c2ccc(N3CCCC3)nn2)c[nH+]1 ZINC000009421477 388433861 /nfs/dbraw/zinc/43/38/61/388433861.db2.gz ZQLLHDBJQYTBKJ-UHFFFAOYSA-N 1 2 215.260 1.263 50 0 BDAALO CO[C@@H]1CC[C@@H](Nc2nc[nH+]c(N)c2Cl)C1 ZINC000234909573 388595888 /nfs/dbraw/zinc/59/58/88/388595888.db2.gz XBGLPEREQOROIA-RNFRBKRXSA-N 1 2 242.710 1.692 50 0 BDAALO CO[C@@H]1CC[C@@H](Nc2[nH+]cnc(N)c2Cl)C1 ZINC000234909573 388595890 /nfs/dbraw/zinc/59/58/90/388595890.db2.gz XBGLPEREQOROIA-RNFRBKRXSA-N 1 2 242.710 1.692 50 0 BDAALO COC(=O)C1(N(C)Cc2c[nH+]c[nH]2)CCCC1 ZINC000093764874 388746246 /nfs/dbraw/zinc/74/62/46/388746246.db2.gz LHVKJUXPADGUCT-UHFFFAOYSA-N 1 2 237.303 1.327 50 0 BDAALO C[NH+]1CCN(c2ccc(C=O)cc2F)CC1 ZINC000020078925 132329684 /nfs/dbraw/zinc/32/96/84/132329684.db2.gz TZYOCMHJYISNCN-UHFFFAOYSA-N 1 2 222.263 1.390 50 0 BDAALO C[NH+]1CCN(c2cc(C=O)ccc2F)CC1 ZINC000042684458 132352461 /nfs/dbraw/zinc/35/24/61/132352461.db2.gz LKLSDLACNUEQLH-UHFFFAOYSA-N 1 2 222.263 1.390 50 0 BDAALO Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)nc[nH+]1 ZINC000018059177 132311494 /nfs/dbraw/zinc/31/14/94/132311494.db2.gz RWTKCJIJNSPGGQ-AOOOYVTPSA-N 1 2 207.277 1.399 50 0 BDAALO NC(=O)c1cc([NH+]2CCCCC2)ccc1N ZINC000009219685 132319453 /nfs/dbraw/zinc/31/94/53/132319453.db2.gz PGGDQCIHDBLJJF-UHFFFAOYSA-N 1 2 219.288 1.358 50 0 BDAALO C[C@@H]1C[C@H](C)CN(c2[nH+]cnc3c2cnn3C)C1 ZINC000013496914 132322008 /nfs/dbraw/zinc/32/20/08/132322008.db2.gz JTSXKGWYVCWGQO-AOOOYVTPSA-N 1 2 245.330 1.846 50 0 BDAALO CC(C)(C)c1noc([C@H]2C[C@H](F)C[NH2+]2)n1 ZINC000261908477 135261755 /nfs/dbraw/zinc/26/17/55/135261755.db2.gz ZKZJPZRTGSKSRD-NKWVEPMBSA-N 1 2 213.256 1.740 50 0 BDAALO Cn1c[nH+]cc1CN1CCC[C@@H]1C(F)F ZINC000335314889 136024017 /nfs/dbraw/zinc/02/40/17/136024017.db2.gz NEQXETQTWIGIPT-SECBINFHSA-N 1 2 215.247 1.650 50 0 BDAALO CCc1ccc(C(=O)NCCCn2cc[nH+]c2)o1 ZINC000046418399 410111789 /nfs/dbraw/zinc/11/17/89/410111789.db2.gz VCCMJNJOUVSLPA-UHFFFAOYSA-N 1 2 247.298 1.859 50 0 BDAALO c1ccc2sc(=NNC3=[NH+]CCN3)[nH]c2c1 ZINC000096027901 411355289 /nfs/dbraw/zinc/35/52/89/411355289.db2.gz RPJWRZGVWFVNOA-UHFFFAOYSA-N 1 2 233.300 1.172 50 0 BDAALO CCOC(=O)[C@@H]1CCCN(C2=[NH+]CCS2)C1 ZINC000095952800 170258705 /nfs/dbraw/zinc/25/87/05/170258705.db2.gz HFSHDWYGPBZXQE-SECBINFHSA-N 1 2 242.344 1.364 50 0 BDAALO CCOC(=O)[C@H](Cc1ccccc1)[NH2+]C ZINC000034239735 170273854 /nfs/dbraw/zinc/27/38/54/170273854.db2.gz YFCBBIWXYBRHCL-NSHDSACASA-N 1 2 207.273 1.380 50 0 BDAALO CCc1noc(C)c1C[N@@H+]1CCc2n[nH]cc2C1 ZINC000020455841 172078399 /nfs/dbraw/zinc/07/83/99/172078399.db2.gz SGUVZSQPNQBBGH-UHFFFAOYSA-N 1 2 246.314 1.827 50 0 BDAALO CCc1noc(C)c1C[N@H+]1CCc2n[nH]cc2C1 ZINC000020455841 172078402 /nfs/dbraw/zinc/07/84/02/172078402.db2.gz SGUVZSQPNQBBGH-UHFFFAOYSA-N 1 2 246.314 1.827 50 0 BDAALO CCc1noc([C@@H](C)[NH+]2CCC(CO)CC2)n1 ZINC000051853913 172089048 /nfs/dbraw/zinc/08/90/48/172089048.db2.gz UEJDINQZVHXLGI-SECBINFHSA-N 1 2 239.319 1.397 50 0 BDAALO CCn1cc(C[N@@H+]2C[C@@H](C)OCC2(C)C)cn1 ZINC000097139468 172167935 /nfs/dbraw/zinc/16/79/35/172167935.db2.gz YAGVGKQIPDXBGU-LLVKDONJSA-N 1 2 237.347 1.902 50 0 BDAALO CCn1cc(C[N@H+]2C[C@@H](C)OCC2(C)C)cn1 ZINC000097139468 172167938 /nfs/dbraw/zinc/16/79/38/172167938.db2.gz YAGVGKQIPDXBGU-LLVKDONJSA-N 1 2 237.347 1.902 50 0 BDAALO CCn1cc[nH+]c1CN(C)c1nc(C)cc(C)n1 ZINC000065493688 172219729 /nfs/dbraw/zinc/21/97/29/172219729.db2.gz RJVQOEAAFMHSQH-UHFFFAOYSA-N 1 2 245.330 1.946 50 0 BDAALO C[NH+]1CCN(C(=O)c2ccc(Cl)nc2)CC1 ZINC000019276286 173071733 /nfs/dbraw/zinc/07/17/33/173071733.db2.gz OOVHEMFKZRDKEG-UHFFFAOYSA-N 1 2 239.706 1.123 50 0 BDAALO C[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000003160755 173073360 /nfs/dbraw/zinc/07/33/60/173073360.db2.gz PAAYCRJEVXTQNE-UHFFFAOYSA-N 1 2 222.263 1.213 50 0 BDAALO CN1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000019590007 173086070 /nfs/dbraw/zinc/08/60/70/173086070.db2.gz GOYMLYFAPDSEEC-GFCCVEGCSA-N 1 2 248.326 1.074 50 0 biogenic BDAALO CNC(=O)C[N@H+](C)[C@@H](C)c1cc(F)ccc1F ZINC000052075226 173269910 /nfs/dbraw/zinc/26/99/10/173269910.db2.gz QYRMFWURZWZJJD-QMMMGPOBSA-N 1 2 242.269 1.704 50 0 BDAALO CNC(=O)C[N@@H+](C)[C@@H](C)c1cc(F)ccc1F ZINC000052075226 173269911 /nfs/dbraw/zinc/26/99/11/173269911.db2.gz QYRMFWURZWZJJD-QMMMGPOBSA-N 1 2 242.269 1.704 50 0 BDAALO CNC(=O)C[N@H+](C)[C@H](C)c1cc(F)ccc1F ZINC000052075227 173270267 /nfs/dbraw/zinc/27/02/67/173270267.db2.gz QYRMFWURZWZJJD-MRVPVSSYSA-N 1 2 242.269 1.704 50 0 BDAALO CNC(=O)C[N@@H+](C)[C@H](C)c1cc(F)ccc1F ZINC000052075227 173270270 /nfs/dbraw/zinc/27/02/70/173270270.db2.gz QYRMFWURZWZJJD-MRVPVSSYSA-N 1 2 242.269 1.704 50 0 BDAALO COCC[N@H+](C)Cc1ccn(-c2ccccc2)n1 ZINC000052187496 174281415 /nfs/dbraw/zinc/28/14/15/174281415.db2.gz KVKXWSMFTZJVOH-UHFFFAOYSA-N 1 2 245.326 1.951 50 0 BDAALO COCC[N@@H+](C)Cc1ccn(-c2ccccc2)n1 ZINC000052187496 174281416 /nfs/dbraw/zinc/28/14/16/174281416.db2.gz KVKXWSMFTZJVOH-UHFFFAOYSA-N 1 2 245.326 1.951 50 0 BDAALO COCC[NH+](CCOC)Cc1cscn1 ZINC000058019662 174296791 /nfs/dbraw/zinc/29/67/91/174296791.db2.gz RXUKWISGPHFJFV-UHFFFAOYSA-N 1 2 230.333 1.238 50 0 BDAALO COc1ccc(-n2cc[nH+]c2)cc1CO ZINC000035242429 175044103 /nfs/dbraw/zinc/04/41/03/175044103.db2.gz VPALYPMDKHKFBE-UHFFFAOYSA-N 1 2 204.229 1.373 50 0 BDAALO COc1ccc(CNCC[NH+](C)C)cc1OC ZINC000019582932 175106461 /nfs/dbraw/zinc/10/64/61/175106461.db2.gz CISCZWBNIQPITJ-UHFFFAOYSA-N 1 2 238.331 1.355 50 0 BDAALO C[C@@H]1COCCN1Cc1cn2ccccc2[nH+]1 ZINC000069464315 176337946 /nfs/dbraw/zinc/33/79/46/176337946.db2.gz RDNAOZUGAAFNAV-LLVKDONJSA-N 1 2 231.299 1.555 50 0 BDAALO C[C@H]1CCCCN1C(=O)c1n[nH]c2c1C[NH2+]CC2 ZINC000042783798 177074173 /nfs/dbraw/zinc/07/41/73/177074173.db2.gz FCWXTIPYTRJIMH-VIFPVBQESA-N 1 2 248.330 1.070 50 0 BDAALO C[C@H]1CCN(CCn2cc[nH+]c2)CC1(F)F ZINC000335719466 177162464 /nfs/dbraw/zinc/16/24/64/177162464.db2.gz MQVGEIHVPSFEGZ-JTQLQIEISA-N 1 2 229.274 1.860 50 0 BDAALO C[C@H]1C[NH+](C[C@H](O)C(F)(F)F)C[C@H](C)O1 ZINC000034785082 177259550 /nfs/dbraw/zinc/25/95/50/177259550.db2.gz WVPXEOVLFHYBAJ-FXQIFTODSA-N 1 2 227.226 1.019 50 0 BDAALO C[C@H]1C[C@H]([N@@H+]2CCc3sccc3C2)C(=O)O1 ZINC000036395955 177365880 /nfs/dbraw/zinc/36/58/80/177365880.db2.gz NVMXUEZSJOKUPV-WPRPVWTQSA-N 1 2 237.324 1.810 50 0 BDAALO C[C@H]1C[C@H]([N@H+]2CCc3sccc3C2)C(=O)O1 ZINC000036395955 177365881 /nfs/dbraw/zinc/36/58/81/177365881.db2.gz NVMXUEZSJOKUPV-WPRPVWTQSA-N 1 2 237.324 1.810 50 0 BDAALO COC(=O)[C@@H](Cc1ccccc1)[NH+](C)C ZINC000039201109 262720445 /nfs/dbraw/zinc/72/04/45/262720445.db2.gz ZQUSOVOPGJCBDN-LLVKDONJSA-N 1 2 207.273 1.332 50 0 BDAALO Nc1[nH+]cccc1CNC(=O)C[C@H]1CC1(F)F ZINC000534635600 323156985 /nfs/dbraw/zinc/15/69/85/323156985.db2.gz OBAJHYKDHYNSFW-QMMMGPOBSA-N 1 2 241.241 1.325 50 0 BDAALO CS[C@@H](C)C(=O)NCc1[nH+]ccn1C(C)C ZINC000534664019 323159254 /nfs/dbraw/zinc/15/92/54/323159254.db2.gz BEZRFUBARWHDDT-VIFPVBQESA-N 1 2 241.360 1.832 50 0 BDAALO Nc1cc[nH+]c2[nH]cc(Br)c21 ZINC000044712607 323826355 /nfs/dbraw/zinc/82/63/55/323826355.db2.gz FLCYLEYQRVGIDA-UHFFFAOYSA-N 1 2 212.050 1.908 50 0 BDAALO CCCc1nc(N(C)CCn2cc[nH+]c2)no1 ZINC000670447822 487497966 /nfs/dbraw/zinc/49/79/66/487497966.db2.gz ZIDLCLCBXBBUTD-UHFFFAOYSA-N 1 2 235.291 1.355 50 0 BDAALO CCn1ncnc1C[NH2+]Cc1cccc(CO)c1 ZINC000227466605 490184664 /nfs/dbraw/zinc/18/46/64/490184664.db2.gz RGNVDCUCMTWVBK-UHFFFAOYSA-N 1 2 246.314 1.080 50 0 BDAALO COC(=O)[C@@H]([NH2+]Cc1cccn1C)C(C)(C)C ZINC000097162271 490326195 /nfs/dbraw/zinc/32/61/95/490326195.db2.gz AZIMJFORLPYZCP-LLVKDONJSA-N 1 2 238.331 1.702 50 0 BDAALO Cc1nc(C[NH2+][C@H]2CC(C)(C)OC2(C)C)no1 ZINC000097103305 491125103 /nfs/dbraw/zinc/12/51/03/491125103.db2.gz USKJNGBLZFGEEH-VIFPVBQESA-N 1 2 239.319 1.814 50 0 BDAALO CC(C)(C)OC(=O)N1C[C@@H]2C=C([NH3+])C[C@@H]2C1 ZINC000265540563 534862776 /nfs/dbraw/zinc/86/27/76/534862776.db2.gz FQNLIKBCVNXITL-DTWKUNHWSA-N 1 2 224.304 1.716 50 0 BDAALO Cc1cnn([C@H](C)[C@H](C)[NH2+][C@H]2CCOC2=O)c1 ZINC000252474519 526267200 /nfs/dbraw/zinc/26/72/00/526267200.db2.gz GZGXKOGLFZPGNI-AXFHLTTASA-N 1 2 237.303 1.046 50 0 BDAALO c1cnn(CCSCCn2cc[nH+]c2)c1 ZINC000179083579 526555997 /nfs/dbraw/zinc/55/59/97/526555997.db2.gz USZKXFBRHYLPMG-UHFFFAOYSA-N 1 2 222.317 1.513 50 0 BDAALO CC1=c2ccccc2=[NH+]C1=C1C=CN(C)C=C1 ZINC000022016733 643399584 /nfs/dbraw/zinc/39/95/84/643399584.db2.gz UXCXBXAAVVXWSR-UHFFFAOYSA-N 1 2 222.291 1.717 50 0 BDAALO CCc1nsc(NCc2c[nH+]c(CC)[nH]2)n1 ZINC000952881893 974060566 /nfs/dbraw/zinc/06/05/66/974060566.db2.gz HPZFWXFGLBSVHR-UHFFFAOYSA-N 1 2 237.332 1.998 50 0 BDAALO CCc1nsc(NCc2c[nH]c(CC)[nH+]2)n1 ZINC000952881893 974060574 /nfs/dbraw/zinc/06/05/74/974060574.db2.gz HPZFWXFGLBSVHR-UHFFFAOYSA-N 1 2 237.332 1.998 50 0 BDAALO C[C@@H](CC(F)(F)F)[N@@H+]1CCCNC(=O)C1 ZINC000828308689 968775708 /nfs/dbraw/zinc/77/57/08/968775708.db2.gz YOCCBVHLTMTMJJ-ZETCQYMHSA-N 1 2 224.226 1.149 50 0 BDAALO C[C@@H](CC(F)(F)F)[N@H+]1CCCNC(=O)C1 ZINC000828308689 968775723 /nfs/dbraw/zinc/77/57/23/968775723.db2.gz YOCCBVHLTMTMJJ-ZETCQYMHSA-N 1 2 224.226 1.149 50 0 BDAALO C=CC(=O)N(C)Cc1cn2c([nH+]1)CCCC2 ZINC000952876009 974056329 /nfs/dbraw/zinc/05/63/29/974056329.db2.gz JMUXSWSDZDHTCU-UHFFFAOYSA-N 1 2 219.288 1.364 50 0 BDAALO Cc1c(Cl)nnc(-n2cc[nH+]c2)c1C ZINC000070821048 398139364 /nfs/dbraw/zinc/13/93/64/398139364.db2.gz NBVLDNKLJCZRQN-UHFFFAOYSA-N 1 2 208.652 1.933 50 0 BDAALO Cc1cc(N)ccc1OCC[NH+]1CCOCC1 ZINC000014630479 178106801 /nfs/dbraw/zinc/10/68/01/178106801.db2.gz RGCNFRFUHYENJX-UHFFFAOYSA-N 1 2 236.315 1.288 50 0 BDAALO Cc1cc(NC(=O)NCCn2cc[nH+]c2)no1 ZINC000030989620 178138492 /nfs/dbraw/zinc/13/84/92/178138492.db2.gz SRDWJZIDRCOSDU-UHFFFAOYSA-N 1 2 235.247 1.001 50 0 BDAALO Cc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)cc[nH+]1 ZINC000095981929 178140413 /nfs/dbraw/zinc/14/04/13/178140413.db2.gz YHPHNOBXIQVANO-WDEREUQCSA-N 1 2 247.298 1.449 50 0 BDAALO CC(=O)N1CCC(CNc2cc[nH+]c(C)n2)CC1 ZINC000266415628 187332551 /nfs/dbraw/zinc/33/25/51/187332551.db2.gz RDVSUBRCFYXPIX-UHFFFAOYSA-N 1 2 248.330 1.455 50 0 BDAALO O=c1ccc(F)cn1Cc1[nH+]ccn1C(F)F ZINC000170606300 361795948 /nfs/dbraw/zinc/79/59/48/361795948.db2.gz DEGWBUBBUAUNSE-UHFFFAOYSA-N 1 2 243.188 1.627 50 0 BDAALO Cc1cc2[nH+]cn(CC(N)=O)c2cc1C ZINC000010382622 178305210 /nfs/dbraw/zinc/30/52/10/178305210.db2.gz SWCAUGSWPOZEHM-UHFFFAOYSA-N 1 2 203.245 1.138 50 0 BDAALO Cc1[nH]ncc1C[NH2+]C[C@H](O)c1ccccc1F ZINC000097159482 398247360 /nfs/dbraw/zinc/24/73/60/398247360.db2.gz ANDZISFBZOQZOI-ZDUSSCGKSA-N 1 2 249.289 1.680 50 0 BDAALO Nc1nc(N2CCOCC2)[nH+]c2ccccc12 ZINC000000524355 342689413 /nfs/dbraw/zinc/68/94/13/342689413.db2.gz YDJFNOKQEHSBBB-UHFFFAOYSA-N 1 2 230.271 1.049 50 0 BDAALO Cc1cc(N)n(-c2cc(C)[nH+]c(C)n2)n1 ZINC000011770519 342843260 /nfs/dbraw/zinc/84/32/60/342843260.db2.gz TVPSRLKEWQZEBQ-UHFFFAOYSA-N 1 2 203.249 1.170 50 0 BDAALO Cc1ccc(OCC[NH+]2CCOCC2)c(N)c1 ZINC000013992575 342875379 /nfs/dbraw/zinc/87/53/79/342875379.db2.gz UNJIPABETCGQTH-UHFFFAOYSA-N 1 2 236.315 1.288 50 0 BDAALO C[C@@H](Cc1ccc(F)cc1)[NH2+]N1CCOCC1 ZINC000019166925 342942906 /nfs/dbraw/zinc/94/29/06/342942906.db2.gz GEDSDBPCQKIMLD-NSHDSACASA-N 1 2 238.306 1.594 50 0 BDAALO C[C@H](Cc1ccc(F)cc1)[NH2+]N1CCOCC1 ZINC000019169819 342942928 /nfs/dbraw/zinc/94/29/28/342942928.db2.gz GEDSDBPCQKIMLD-LLVKDONJSA-N 1 2 238.306 1.594 50 0 BDAALO O=C1CCC(=O)N1C[N@@H+]1CCc2ccccc2C1 ZINC000019375388 342947156 /nfs/dbraw/zinc/94/71/56/342947156.db2.gz FTMAYTLLZJHDEK-UHFFFAOYSA-N 1 2 244.294 1.151 50 0 BDAALO O=C1CCC(=O)N1C[N@H+]1CCc2ccccc2C1 ZINC000019375388 342947158 /nfs/dbraw/zinc/94/71/58/342947158.db2.gz FTMAYTLLZJHDEK-UHFFFAOYSA-N 1 2 244.294 1.151 50 0 BDAALO C[C@@H](C[NH+]1CCOCC1)OC(=O)c1ccccc1 ZINC000020103104 342969457 /nfs/dbraw/zinc/96/94/57/342969457.db2.gz GDXXTFIKRQSFJW-LBPRGKRZSA-N 1 2 249.310 1.564 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)C[C@H]1C=CCC1 ZINC000042512994 362005491 /nfs/dbraw/zinc/00/54/91/362005491.db2.gz VTYSRYUVPRMYMI-NEPJUHHUSA-N 1 2 233.315 1.744 50 0 BDAALO Nc1ccc2[nH+]cc3c(=O)[nH][nH]c3c2c1 ZINC000032501659 343236705 /nfs/dbraw/zinc/23/67/05/343236705.db2.gz HFNQBHLJFYSGMN-UHFFFAOYSA-N 1 2 200.201 1.399 50 0 BDAALO CN(C)c1[nH+]cccc1CNc1ncccn1 ZINC000048559452 343342127 /nfs/dbraw/zinc/34/21/27/343342127.db2.gz HOHQZTZWELSPJJ-UHFFFAOYSA-N 1 2 229.287 1.550 50 0 BDAALO Cc1ccc(OCC[N@@H+](C)[C@H]2CCOC2=O)cc1 ZINC000069454840 187275227 /nfs/dbraw/zinc/27/52/27/187275227.db2.gz BDOIBQVWZWYPCC-ZDUSSCGKSA-N 1 2 249.310 1.621 50 0 BDAALO Cc1ccc(OCC[N@H+](C)[C@H]2CCOC2=O)cc1 ZINC000069454840 187275228 /nfs/dbraw/zinc/27/52/28/187275228.db2.gz BDOIBQVWZWYPCC-ZDUSSCGKSA-N 1 2 249.310 1.621 50 0 BDAALO CC(C)(C)OC(=O)N[C@H]1CC[NH2+]CC1(F)F ZINC000095630143 187288098 /nfs/dbraw/zinc/28/80/98/187288098.db2.gz BUKXGGNFFUMWRC-ZETCQYMHSA-N 1 2 236.262 1.508 50 0 BDAALO CC(C)[C@H](NC(=O)OCCF)c1[nH]cc[nH+]1 ZINC000685942072 537931130 /nfs/dbraw/zinc/93/11/30/537931130.db2.gz CIULZQRJJLTOLE-QMMMGPOBSA-N 1 2 229.255 1.803 50 0 BDAALO Cc1cccc(-n2nnnc2C(C)(C)[NH+](C)C)c1 ZINC000035511687 179002468 /nfs/dbraw/zinc/00/24/68/179002468.db2.gz IZCLBOQCFQQBIF-UHFFFAOYSA-N 1 2 245.330 1.767 50 0 BDAALO C(=C[NH+]=Nc1nn[nH]n1)Cc1ccccc1 ZINC000002771351 350082721 /nfs/dbraw/zinc/08/27/21/350082721.db2.gz QBWXSGSAMQGELO-MPXNMPGESA-N 1 2 214.232 1.311 50 0 BDAALO C[C@@H]1CN(c2cc(N(C)C)[nH+]cn2)C[C@H](C)O1 ZINC000390830250 350131159 /nfs/dbraw/zinc/13/11/59/350131159.db2.gz JSFMWPABLOKHIM-AOOOYVTPSA-N 1 2 236.319 1.156 50 0 BDAALO C[C@@H]1CN(c2cc(N(C)C)nc[nH+]2)C[C@H](C)O1 ZINC000390830250 350131161 /nfs/dbraw/zinc/13/11/61/350131161.db2.gz JSFMWPABLOKHIM-AOOOYVTPSA-N 1 2 236.319 1.156 50 0 BDAALO Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)Nc1ccon1)C2 ZINC000165491420 180068672 /nfs/dbraw/zinc/06/86/72/180068672.db2.gz FSCXRTAYJKXCRE-QMMMGPOBSA-N 1 2 246.270 1.450 50 0 BDAALO Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)Nc1ccon1)CC2 ZINC000165491420 180068675 /nfs/dbraw/zinc/06/86/75/180068675.db2.gz FSCXRTAYJKXCRE-QMMMGPOBSA-N 1 2 246.270 1.450 50 0 BDAALO Cc1[nH+]c2ccccc2n1CCC(N)=O ZINC000000560684 180103841 /nfs/dbraw/zinc/10/38/41/180103841.db2.gz HZTUIHZIQKFSIL-UHFFFAOYSA-N 1 2 203.245 1.220 50 0 BDAALO Cn1nccc1-c1ccc(Cn2cc[nH+]c2)cn1 ZINC000426538483 191096578 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/nfs/dbraw/zinc/81/23/25/388812325.db2.gz YXEZOHJFSCDPCD-ARJAWSKDSA-N 1 2 231.255 1.306 50 0 BDAALO Nc1[nH+]cccc1OCC(=O)Nc1ccccc1 ZINC000020483704 388772753 /nfs/dbraw/zinc/77/27/53/388772753.db2.gz YUBDPFIYFPUUDP-UHFFFAOYSA-N 1 2 243.266 1.681 50 0 BDAALO Cn1cc[nH+]c1CNc1cnn(C(C)(C)C)c1 ZINC000095445245 388773008 /nfs/dbraw/zinc/77/30/08/388773008.db2.gz UFJJNOPVDCWVDW-UHFFFAOYSA-N 1 2 233.319 1.984 50 0 BDAALO Cc1cc(N2CCC(O)CC2)nc(C2CC2)[nH+]1 ZINC000264673129 132178892 /nfs/dbraw/zinc/17/88/92/132178892.db2.gz UXTNKPAPWYFIFC-UHFFFAOYSA-N 1 2 233.315 1.624 50 0 BDAALO O=C(C1CCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000000355402 132313499 /nfs/dbraw/zinc/31/34/99/132313499.db2.gz NFFBMVDEFFTWDA-UHFFFAOYSA-N 1 2 245.326 1.530 50 0 BDAALO c1cn(-c2cc(N3CCSCC3)ncn2)c[nH+]1 ZINC000064543368 132389832 /nfs/dbraw/zinc/38/98/32/132389832.db2.gz XBYPFYLIOCRUSW-UHFFFAOYSA-N 1 2 247.327 1.216 50 0 BDAALO Nc1cc(N2CCOCC2)cc(Cl)[nH+]1 ZINC000165919923 132445061 /nfs/dbraw/zinc/44/50/61/132445061.db2.gz VLYQPOZBBSPQDR-UHFFFAOYSA-N 1 2 213.668 1.154 50 0 BDAALO Brc1cncnc1-n1cc[nH+]c1 ZINC000085468197 166105866 /nfs/dbraw/zinc/10/58/66/166105866.db2.gz ZGWVDWFSZKEUMD-UHFFFAOYSA-N 1 2 225.049 1.425 50 0 BDAALO CCC(C)(C)Nc1[nH+]cnc2c1cnn2C ZINC000012883983 168302381 /nfs/dbraw/zinc/30/23/81/168302381.db2.gz LAYMWSPTHBPHJO-UHFFFAOYSA-N 1 2 219.292 1.964 50 0 BDAALO CCNc1nc2c(cnn2C)c(NCC)[nH+]1 ZINC000001603779 170176892 /nfs/dbraw/zinc/17/68/92/170176892.db2.gz ZTNRNKDGJOCUOY-UHFFFAOYSA-N 1 2 220.280 1.227 50 0 BDAALO CCOC(=O)[C@@H]([NH3+])c1ccc(Cl)cc1 ZINC000024528514 170254785 /nfs/dbraw/zinc/25/47/85/170254785.db2.gz RBJBLESPMGILOU-VIFPVBQESA-N 1 2 213.664 1.903 50 0 biogenic BDAALO CC[C@@H]1C[N@@H+]([C@@H](C(N)=O)c2ccccc2)CCO1 ZINC000032804070 171093225 /nfs/dbraw/zinc/09/32/25/171093225.db2.gz ZRIAGSDXWOUEKL-CHWSQXEVSA-N 1 2 248.326 1.324 50 0 BDAALO CC[C@@H]1C[N@H+]([C@@H](C(N)=O)c2ccccc2)CCO1 ZINC000032804070 171093228 /nfs/dbraw/zinc/09/32/28/171093228.db2.gz ZRIAGSDXWOUEKL-CHWSQXEVSA-N 1 2 248.326 1.324 50 0 BDAALO CCc1nc(C[N@@H+]2CCC[C@H](O)C2)cs1 ZINC000042623838 171976683 /nfs/dbraw/zinc/97/66/83/171976683.db2.gz ZFLYXTXEBOZPRB-JTQLQIEISA-N 1 2 226.345 1.662 50 0 BDAALO CCc1nc(C[N@H+]2CCC[C@H](O)C2)cs1 ZINC000042623838 171976685 /nfs/dbraw/zinc/97/66/85/171976685.db2.gz ZFLYXTXEBOZPRB-JTQLQIEISA-N 1 2 226.345 1.662 50 0 BDAALO CCc1nnc(C[NH2+][C@H](CO)c2ccccc2)o1 ZINC000097238540 172054494 /nfs/dbraw/zinc/05/44/94/172054494.db2.gz MWFDKTGFRNQKOO-LLVKDONJSA-N 1 2 247.298 1.455 50 0 BDAALO CCn1cc[nH+]c1CNc1nc(C)cc(C)n1 ZINC000032541632 172226739 /nfs/dbraw/zinc/22/67/39/172226739.db2.gz UVIICMWOMQIUOI-UHFFFAOYSA-N 1 2 231.303 1.922 50 0 BDAALO CCn1c[nH+]c2cc(NS(C)(=O)=O)ccc21 ZINC000020215444 172232964 /nfs/dbraw/zinc/23/29/64/172232964.db2.gz LFEOBARSZJDOJT-UHFFFAOYSA-N 1 2 239.300 1.428 50 0 BDAALO CN(C(=O)c1ccnc(-n2cc[nH+]c2)c1)C1CC1 ZINC000063728310 172344334 /nfs/dbraw/zinc/34/43/34/172344334.db2.gz OKBDGFHTFFMUPP-UHFFFAOYSA-N 1 2 242.282 1.502 50 0 BDAALO C[NH+](C)/C=C/c1nnnn1-c1ccccc1 ZINC000055106980 172351263 /nfs/dbraw/zinc/35/12/63/172351263.db2.gz YSIJXBPCNIAXEQ-CMDGGOBGSA-N 1 2 215.260 1.195 50 0 BDAALO C[NH+](C)/C=C\c1nnnn1-c1ccc(F)cc1 ZINC000032227076 172351576 /nfs/dbraw/zinc/35/15/76/172351576.db2.gz VYDQTZBSULJFFY-FPLPWBNLSA-N 1 2 233.250 1.334 50 0 BDAALO COCCO[C@@H]1CCC[N@H+](Cc2cnc[nH]2)C1 ZINC000193385640 174365541 /nfs/dbraw/zinc/36/55/41/174365541.db2.gz MMRCPBKNRXPKBA-GFCCVEGCSA-N 1 2 239.319 1.037 50 0 BDAALO COCCO[C@@H]1CCC[N@@H+](Cc2cnc[nH]2)C1 ZINC000193385640 174365543 /nfs/dbraw/zinc/36/55/43/174365543.db2.gz MMRCPBKNRXPKBA-GFCCVEGCSA-N 1 2 239.319 1.037 50 0 BDAALO COc1ccc(C[NH+]2CCOCC2)c(OC)c1 ZINC000019633435 175101232 /nfs/dbraw/zinc/10/12/32/175101232.db2.gz FSVQGPCEKHXSEN-UHFFFAOYSA-N 1 2 237.299 1.536 50 0 BDAALO COc1ccc2[nH]c(CCn3cnnc3)[nH+]c2c1 ZINC000067604470 175228242 /nfs/dbraw/zinc/22/82/42/175228242.db2.gz LPOZGTUZURJBKC-UHFFFAOYSA-N 1 2 243.270 1.406 50 0 BDAALO COc1ccccc1OCCn1cc[nH+]c1 ZINC000000433461 175341686 /nfs/dbraw/zinc/34/16/86/175341686.db2.gz VOKCLXLRLFCLEW-UHFFFAOYSA-N 1 2 218.256 1.971 50 0 BDAALO C[C@@H]([NH2+]Cc1ccn[nH]1)[C@H](C)n1cccn1 ZINC000069372514 176011286 /nfs/dbraw/zinc/01/12/86/176011286.db2.gz PAJSRQVSEIWALS-ZJUUUORDSA-N 1 2 219.292 1.346 50 0 BDAALO C[C@@H]1CCCC[C@@H]1NC(=O)Cn1cc[nH+]c1 ZINC000010809464 176079704 /nfs/dbraw/zinc/07/97/04/176079704.db2.gz UGXOULSXACTTNB-MNOVXSKESA-N 1 2 221.304 1.578 50 0 BDAALO C[C@@H]1C[C@@H]([N@@H+]2CCc3sccc3C2)C(=O)O1 ZINC000036395956 176372852 /nfs/dbraw/zinc/37/28/52/176372852.db2.gz NVMXUEZSJOKUPV-PSASIEDQSA-N 1 2 237.324 1.810 50 0 BDAALO C[C@@H]1C[C@@H]([N@H+]2CCc3sccc3C2)C(=O)O1 ZINC000036395956 176372853 /nfs/dbraw/zinc/37/28/53/176372853.db2.gz NVMXUEZSJOKUPV-PSASIEDQSA-N 1 2 237.324 1.810 50 0 BDAALO C[C@H]1C[C@@H]([N@H+](C)Cc2cccc(F)c2)C(=O)O1 ZINC000040023624 177326777 /nfs/dbraw/zinc/32/67/77/177326777.db2.gz NYACOOQHXRJWAZ-JOYOIKCWSA-N 1 2 237.274 1.962 50 0 BDAALO C[C@H]1C[C@@H]([N@@H+](C)Cc2cccc(F)c2)C(=O)O1 ZINC000040023624 177326779 /nfs/dbraw/zinc/32/67/79/177326779.db2.gz NYACOOQHXRJWAZ-JOYOIKCWSA-N 1 2 237.274 1.962 50 0 BDAALO CC(C)n1cc[nH+]c1CNS(=O)(=O)C(C)C ZINC000534591672 323154389 /nfs/dbraw/zinc/15/43/89/323154389.db2.gz FWIQMALKYKBPRZ-UHFFFAOYSA-N 1 2 245.348 1.292 50 0 BDAALO CC[C@@H](NC(=O)c1cc(C)on1)c1[nH]cc(C)[nH+]1 ZINC000670464155 487517290 /nfs/dbraw/zinc/51/72/90/487517290.db2.gz QOBVQEQIVYGSPA-SECBINFHSA-N 1 2 248.286 1.896 50 0 BDAALO CCCc1cnc(N(C)CCn2cc[nH+]c2)nc1 ZINC000670468430 487521660 /nfs/dbraw/zinc/52/16/60/487521660.db2.gz UCDIXOGDURJAFN-UHFFFAOYSA-N 1 2 245.330 1.762 50 0 BDAALO CC(C)c1cc(N[C@@H]2CC[S@@](=O)C2)nc[nH+]1 ZINC000309461527 535370116 /nfs/dbraw/zinc/37/01/16/535370116.db2.gz OZRJLBOZCGWCJH-JDNHERCYSA-N 1 2 239.344 1.533 50 0 BDAALO CC[NH2+]c1ccc(N2CCOCC2)cc1 ZINC000020143840 535526073 /nfs/dbraw/zinc/52/60/73/535526073.db2.gz BJEWSJOAAMEMSP-UHFFFAOYSA-N 1 2 206.289 1.955 50 0 BDAALO Cc1[nH]ncc1C[N@H+](C)C[C@@H](O)c1ccccc1 ZINC000020776245 583852546 /nfs/dbraw/zinc/85/25/46/583852546.db2.gz VLGAIABUBWPJSA-CQSZACIVSA-N 1 2 245.326 1.884 50 0 BDAALO Cc1[nH]ncc1C[N@@H+](C)C[C@@H](O)c1ccccc1 ZINC000020776245 583852547 /nfs/dbraw/zinc/85/25/47/583852547.db2.gz VLGAIABUBWPJSA-CQSZACIVSA-N 1 2 245.326 1.884 50 0 BDAALO Cc1[nH]ncc1C[N@H+](C)C[C@H](O)c1ccccc1 ZINC000020776248 583852582 /nfs/dbraw/zinc/85/25/82/583852582.db2.gz VLGAIABUBWPJSA-AWEZNQCLSA-N 1 2 245.326 1.884 50 0 BDAALO Cc1[nH]ncc1C[N@@H+](C)C[C@H](O)c1ccccc1 ZINC000020776248 583852585 /nfs/dbraw/zinc/85/25/85/583852585.db2.gz VLGAIABUBWPJSA-AWEZNQCLSA-N 1 2 245.326 1.884 50 0 BDAALO CCn1ncc(C[NH2+][C@@H](C)c2cnccc2C)n1 ZINC000851920694 588643863 /nfs/dbraw/zinc/64/38/63/588643863.db2.gz DIVKCEUGXMLTBZ-NSHDSACASA-N 1 2 245.330 1.852 50 0 BDAALO Cc1[nH+]cnc(N2CCC[C@@H](CCO)C2)c1C ZINC000881923552 591278774 /nfs/dbraw/zinc/27/87/74/591278774.db2.gz BXCQXFHVXJRTPB-LBPRGKRZSA-N 1 2 235.331 1.692 50 0 BDAALO CCc1nc(N2CCO[C@H](CCF)C2)cc[nH+]1 ZINC000884566924 591983611 /nfs/dbraw/zinc/98/36/11/591983611.db2.gz XOBMWIMKIJVPOF-SNVBAGLBSA-N 1 2 239.294 1.604 50 0 BDAALO CNc1ccccc1C[N@H+]1CC(=O)N[C@H](C)C1 ZINC000952964540 644445446 /nfs/dbraw/zinc/44/54/46/644445446.db2.gz TVSNMQRGPOPWIB-SNVBAGLBSA-N 1 2 233.315 1.049 50 0 BDAALO CNc1ccccc1C[N@@H+]1CC(=O)N[C@H](C)C1 ZINC000952964540 644445452 /nfs/dbraw/zinc/44/54/52/644445452.db2.gz TVSNMQRGPOPWIB-SNVBAGLBSA-N 1 2 233.315 1.049 50 0 BDAALO O=C(NCCCn1cc[nH+]c1)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000004884458 136208146 /nfs/dbraw/zinc/20/81/46/136208146.db2.gz AMPGTEOZFIESHK-XQQFMLRXSA-N 1 2 247.342 1.826 50 0 BDAALO Cc1cc(N(C)[C@@H](C)c2cnn(C)c2)nc[nH+]1 ZINC000096494576 178101074 /nfs/dbraw/zinc/10/10/74/178101074.db2.gz RCHFVHCNWOGVRO-JTQLQIEISA-N 1 2 231.303 1.716 50 0 BDAALO Cc1noc(CSc2nc(N)cc(C)[nH+]2)n1 ZINC000026512916 178108964 /nfs/dbraw/zinc/10/89/64/178108964.db2.gz VUJFVULKZIXJGI-UHFFFAOYSA-N 1 2 237.288 1.351 50 0 BDAALO Cc1cc(NC(=O)C[N@@H+](C)Cc2ccco2)on1 ZINC000048313987 178129425 /nfs/dbraw/zinc/12/94/25/178129425.db2.gz GCMQRSHYIOECGR-UHFFFAOYSA-N 1 2 249.270 1.647 50 0 BDAALO Cc1cc(NC(=O)C[N@H+](C)Cc2ccco2)on1 ZINC000048313987 178129428 /nfs/dbraw/zinc/12/94/28/178129428.db2.gz GCMQRSHYIOECGR-UHFFFAOYSA-N 1 2 249.270 1.647 50 0 BDAALO Cc1cc(NN)[nH+]c(-c2ccccc2O)n1 ZINC000000275518 178177702 /nfs/dbraw/zinc/17/77/02/178177702.db2.gz GQTRGNQVUCOOHT-UHFFFAOYSA-N 1 2 216.244 1.443 50 0 BDAALO Cc1cc(N[C@H]2CCCC[C@@H]2C(N)=O)nc[nH+]1 ZINC000301730355 178189480 /nfs/dbraw/zinc/18/94/80/178189480.db2.gz DACQYARCPFCJKY-UWVGGRQHSA-N 1 2 234.303 1.241 50 0 BDAALO Cc1ccc(CN(C)Cc2[nH+]ccn2C)nc1 ZINC000097139017 398243027 /nfs/dbraw/zinc/24/30/27/398243027.db2.gz HMSZFMKXOBSTCM-UHFFFAOYSA-N 1 2 230.315 1.756 50 0 BDAALO CCOC(=O)/C(C#N)=C1\C[NH+]2CCC1CC2 ZINC000033306226 538951552 /nfs/dbraw/zinc/95/15/52/538951552.db2.gz WRCZZMYKSMOYBK-ZHACJKMWSA-N 1 2 220.272 1.095 50 0 BDAALO CCC(CC)NC(=O)C[NH+]1CCSCC1 ZINC000047988654 168377293 /nfs/dbraw/zinc/37/72/93/168377293.db2.gz IJAILPWPEATRAA-UHFFFAOYSA-N 1 2 230.377 1.340 50 0 BDAALO CC1(C)Cc2ccccc2C(Nn2cnnc2)=[NH+]1 ZINC000000334222 342683578 /nfs/dbraw/zinc/68/35/78/342683578.db2.gz SOHUAWQEVZMBOG-UHFFFAOYSA-N 1 2 241.298 1.603 50 0 BDAALO CCOc1ccc(Cc2nc(N)nc(N)[nH+]2)cc1 ZINC000000349641 342684655 /nfs/dbraw/zinc/68/46/55/342684655.db2.gz FCDAGJPZMQQGGM-UHFFFAOYSA-N 1 2 245.286 1.026 50 0 BDAALO Ic1ccc2[nH+]ccn2c1 ZINC000003884294 342738836 /nfs/dbraw/zinc/73/88/36/342738836.db2.gz ZYXOOFUOEJPQKM-UHFFFAOYSA-N 1 2 244.035 1.939 50 0 BDAALO Cc1cc(=O)[nH]c(Nc2[nH]c3ccccc3[nH+]2)n1 ZINC000008652428 342801430 /nfs/dbraw/zinc/80/14/30/342801430.db2.gz IPWAAMAWIAQLHF-UHFFFAOYSA-N 1 2 241.254 1.698 50 0 in-vitro BDAALO CC(C)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000032686652 342862867 /nfs/dbraw/zinc/86/28/67/342862867.db2.gz CJYDNWCYYRRZIN-UHFFFAOYSA-N 1 2 221.304 1.420 50 0 BDAALO C[C@]1(c2ccccc2)[NH2+]CCN2C(=O)CS[C@@H]21 ZINC000019287500 398312913 /nfs/dbraw/zinc/31/29/13/398312913.db2.gz CLZVWAWTBIWIMO-CHWSQXEVSA-N 1 2 248.351 1.407 50 0 BDAALO CCCn1c2ccccc2n(CC(=O)OC)c1=[NH2+] ZINC000019757430 342956071 /nfs/dbraw/zinc/95/60/71/342956071.db2.gz LITFTPXXFARAHU-UHFFFAOYSA-N 1 2 247.298 1.505 50 0 BDAALO COC(=O)[C@H]([NH3+])c1ccc(C(F)(F)F)cc1 ZINC000020247088 342978528 /nfs/dbraw/zinc/97/85/28/342978528.db2.gz ISMPUIZSHQXQDU-MRVPVSSYSA-N 1 2 233.189 1.878 50 0 BDAALO O=C1CC[NH+](CCOCc2ccccc2)CC1 ZINC000020247164 342978644 /nfs/dbraw/zinc/97/86/44/342978644.db2.gz PYNDXOVZONJXIJ-UHFFFAOYSA-N 1 2 233.311 1.868 50 0 BDAALO Cc1ccc(CNC(=O)Cn2cc[nH+]c2)cc1 ZINC000029594162 343145047 /nfs/dbraw/zinc/14/50/47/343145047.db2.gz HWOXRCXDYWWKBN-UHFFFAOYSA-N 1 2 229.283 1.508 50 0 BDAALO COc1ccc(OCCn2cc[nH+]c2)cc1 ZINC000000433278 345714112 /nfs/dbraw/zinc/71/41/12/345714112.db2.gz DIPAJZPYPXKOFG-UHFFFAOYSA-N 1 2 218.256 1.971 50 0 BDAALO CCC[N@@H+]1CCO[C@H](c2noc(C(C)C)n2)C1 ZINC000095958114 346084770 /nfs/dbraw/zinc/08/47/70/346084770.db2.gz JGCFJQWLBHSKND-JTQLQIEISA-N 1 2 239.319 1.976 50 0 BDAALO CCC[N@H+]1CCO[C@H](c2noc(C(C)C)n2)C1 ZINC000095958114 346084772 /nfs/dbraw/zinc/08/47/72/346084772.db2.gz JGCFJQWLBHSKND-JTQLQIEISA-N 1 2 239.319 1.976 50 0 BDAALO Cc1cc(C)n(C[C@H](C)[NH2+]Cc2ccn[nH]2)n1 ZINC000066990362 348743031 /nfs/dbraw/zinc/74/30/31/348743031.db2.gz AEQXPIOIWPOOIQ-JTQLQIEISA-N 1 2 233.319 1.401 50 0 BDAALO CC(=O)Nc1cc(C[NH+]2CCOCC2)ccc1C ZINC000089644298 191021718 /nfs/dbraw/zinc/02/17/18/191021718.db2.gz WRXPAAYKRGCHQN-UHFFFAOYSA-N 1 2 248.326 1.786 50 0 BDAALO Cc1nc(NC[C@H]2CCCO2)c2c([nH+]1)CCC2 ZINC000065288115 180071117 /nfs/dbraw/zinc/07/11/17/180071117.db2.gz UVJWNBVQGGTPHM-SNVBAGLBSA-N 1 2 233.315 1.865 50 0 BDAALO Cc1[nH]cnc1-c1nccn1CCn1cc[nH+]c1 ZINC000071315106 180120340 /nfs/dbraw/zinc/12/03/40/180120340.db2.gz KBTUKRJLMREPOW-UHFFFAOYSA-N 1 2 242.286 1.478 50 0 BDAALO COc1cc(C)ccc1C[N@@H+]1CCCNC(=O)C1 ZINC000670473312 487535664 /nfs/dbraw/zinc/53/56/64/487535664.db2.gz DFAMRIQJGAVEPT-UHFFFAOYSA-N 1 2 248.326 1.326 50 0 BDAALO COc1cc(C)ccc1C[N@H+]1CCCNC(=O)C1 ZINC000670473312 487535670 /nfs/dbraw/zinc/53/56/70/487535670.db2.gz DFAMRIQJGAVEPT-UHFFFAOYSA-N 1 2 248.326 1.326 50 0 BDAALO Fc1ccccc1C[NH+]1CC(n2ccnn2)C1 ZINC000336535433 181011183 /nfs/dbraw/zinc/01/11/83/181011183.db2.gz WWUKZBCJLGXWEK-UHFFFAOYSA-N 1 2 232.262 1.474 50 0 BDAALO Nn1c2ccccc2n(Cc2ccccc2)c1=[NH2+] ZINC000008231220 181212242 /nfs/dbraw/zinc/21/22/42/181212242.db2.gz IKZOTPQPVKPTEN-UHFFFAOYSA-N 1 2 238.294 1.684 50 0 BDAALO Cc1nc(N[C@@H]2CC=CC[C@H]2C(N)=O)cc[nH+]1 ZINC000584889402 369037555 /nfs/dbraw/zinc/03/75/55/369037555.db2.gz DBWIHTZNICRORC-NXEZZACHSA-N 1 2 232.287 1.017 50 0 BDAALO CC[C@@H](NC(=O)c1cn[nH]c1)c1[nH]cc(C)[nH+]1 ZINC000584899863 369046157 /nfs/dbraw/zinc/04/61/57/369046157.db2.gz VJGVCKFEVCDLFH-SECBINFHSA-N 1 2 233.275 1.322 50 0 BDAALO O=C(c1ccn2cc[nH+]c2c1)N1CCCO1 ZINC000155893377 371313248 /nfs/dbraw/zinc/31/32/48/371313248.db2.gz UYSPIFCKBZJBJU-UHFFFAOYSA-N 1 2 217.228 1.112 50 0 BDAALO O=C(NCCCn1cc[nH+]c1)c1cccnc1 ZINC000002434645 182178597 /nfs/dbraw/zinc/17/85/97/182178597.db2.gz GXQHYNFPABEBQC-UHFFFAOYSA-N 1 2 230.271 1.098 50 0 BDAALO CCc1nc(C[N@@H+]2CCC[C@@H](O)C2)cs1 ZINC000042623839 374278446 /nfs/dbraw/zinc/27/84/46/374278446.db2.gz ZFLYXTXEBOZPRB-SNVBAGLBSA-N 1 2 226.345 1.662 50 0 BDAALO CCc1nc(C[N@H+]2CCC[C@@H](O)C2)cs1 ZINC000042623839 374278450 /nfs/dbraw/zinc/27/84/50/374278450.db2.gz ZFLYXTXEBOZPRB-SNVBAGLBSA-N 1 2 226.345 1.662 50 0 BDAALO O[C@H](COc1ccc(F)cc1)Cn1cc[nH+]c1 ZINC000005594849 183226927 /nfs/dbraw/zinc/22/69/27/183226927.db2.gz XJBQPMNOTVLORR-NSHDSACASA-N 1 2 236.246 1.462 50 0 BDAALO O[C@@H]1Cc2ccccc2[C@@H]1[NH2+]Cc1ncc[nH]1 ZINC000067694208 183213233 /nfs/dbraw/zinc/21/32/33/183213233.db2.gz BCGUIZGPRXWFHQ-YPMHNXCESA-N 1 2 229.283 1.158 50 0 BDAALO S=C(NCc1cn2ccccc2[nH+]1)NC1CC1 ZINC000007502503 183311564 /nfs/dbraw/zinc/31/15/64/183311564.db2.gz MLPJNSIWPRWKKB-UHFFFAOYSA-N 1 2 246.339 1.461 50 0 BDAALO c1cn(CCCn2cc[nH+]c2[C@H]2CCOC2)cn1 ZINC000067739841 383940864 /nfs/dbraw/zinc/94/08/64/383940864.db2.gz DHWAWPZBLDPWKV-LBPRGKRZSA-N 1 2 246.314 1.674 50 0 BDAALO c1cn(CCCn2cc[nH+]c2)c([C@H]2CCOC2)n1 ZINC000067739841 383940873 /nfs/dbraw/zinc/94/08/73/383940873.db2.gz DHWAWPZBLDPWKV-LBPRGKRZSA-N 1 2 246.314 1.674 50 0 BDAALO c1cn(CCn2cc[nH+]c2)c(-c2cccnc2)n1 ZINC000067880752 383955628 /nfs/dbraw/zinc/95/56/28/383955628.db2.gz ULMFUKMZGLGUJC-UHFFFAOYSA-N 1 2 239.282 1.842 50 0 BDAALO C[C@@H]1C[C@@H]1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000022024425 384049522 /nfs/dbraw/zinc/04/95/22/384049522.db2.gz QUCXOKHKJLGQAV-KOLCDFICSA-N 1 2 229.283 1.607 50 0 BDAALO C[C@@H](Cc1ccccc1F)[NH2+]CC(F)(F)CO ZINC000188477887 384061092 /nfs/dbraw/zinc/06/10/92/384061092.db2.gz LDIZREXXMRGWTA-VIFPVBQESA-N 1 2 247.260 1.974 50 0 BDAALO COC(=O)[C@H](C)[N@@H+]1CCc2sccc2C1 ZINC000050499367 384065715 /nfs/dbraw/zinc/06/57/15/384065715.db2.gz WGGKJHDWUCHACR-QMMMGPOBSA-N 1 2 225.313 1.668 50 0 BDAALO COC(=O)[C@H](C)[N@H+]1CCc2sccc2C1 ZINC000050499367 384065717 /nfs/dbraw/zinc/06/57/17/384065717.db2.gz WGGKJHDWUCHACR-QMMMGPOBSA-N 1 2 225.313 1.668 50 0 BDAALO O=Cc1cccc(OCCn2cc[nH+]c2)c1 ZINC000006701025 384162691 /nfs/dbraw/zinc/16/26/91/384162691.db2.gz BUWXMDPRTUPZIM-UHFFFAOYSA-N 1 2 216.240 1.775 50 0 BDAALO c1ncc(C[N@@H+]2CCCC3(C2)OCCO3)s1 ZINC000097050152 384309397 /nfs/dbraw/zinc/30/93/97/384309397.db2.gz MWANNVUTIOHZSI-UHFFFAOYSA-N 1 2 240.328 1.482 50 0 BDAALO c1ncc(C[N@H+]2CCCC3(C2)OCCO3)s1 ZINC000097050152 384309402 /nfs/dbraw/zinc/30/94/02/384309402.db2.gz MWANNVUTIOHZSI-UHFFFAOYSA-N 1 2 240.328 1.482 50 0 BDAALO CCc1ccc(O[C@@H]2C[NH2+][C@H](C(=O)OC)C2)cc1 ZINC000014632577 384399345 /nfs/dbraw/zinc/39/93/45/384399345.db2.gz BTPSYXGUJACEMU-STQMWFEESA-N 1 2 249.310 1.531 50 0 BDAALO COCc1nnc([C@@H]([NH3+])Cc2ccccc2)[nH]1 ZINC000095534877 384379717 /nfs/dbraw/zinc/37/97/17/384379717.db2.gz GTFRPSQKSYZOBR-JTQLQIEISA-N 1 2 232.287 1.194 50 0 BDAALO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+]CC1(F)F ZINC000095630142 384385514 /nfs/dbraw/zinc/38/55/14/384385514.db2.gz BUKXGGNFFUMWRC-SSDOTTSWSA-N 1 2 236.262 1.508 50 0 BDAALO Nc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000015442888 384432309 /nfs/dbraw/zinc/43/23/09/384432309.db2.gz PZZKDYDIWPATJF-UHFFFAOYSA-N 1 2 229.218 1.537 50 0 BDAALO Cn1cccc1C(=O)Nc1cc[nH+]cc1O ZINC000097031897 384525090 /nfs/dbraw/zinc/52/50/90/384525090.db2.gz BDIFORCCEIXPNV-UHFFFAOYSA-N 1 2 217.228 1.378 50 0 BDAALO COCC1CCN(c2cccc[nH+]2)CC1 ZINC000079002684 384713846 /nfs/dbraw/zinc/71/38/46/384713846.db2.gz USWATJXVUMTGOY-UHFFFAOYSA-N 1 2 206.289 1.944 50 0 BDAALO NC(=O)c1ccc(-c2[nH+]cnc3[nH]ccc32)cc1 ZINC000426477609 384829676 /nfs/dbraw/zinc/82/96/76/384829676.db2.gz SUQFOZQWQSVTTL-UHFFFAOYSA-N 1 2 238.250 1.724 50 0 BDAALO COc1ncccc1-c1ccc(N)[nH+]c1 ZINC000065387275 385304377 /nfs/dbraw/zinc/30/43/77/385304377.db2.gz IJYABASUEHHTQQ-UHFFFAOYSA-N 1 2 201.229 1.734 50 0 BDAALO CN(C)c1cc(NCCc2ccccn2)[nH+]cn1 ZINC000065525677 385320497 /nfs/dbraw/zinc/32/04/97/385320497.db2.gz KOPKWRWLBGWSSL-UHFFFAOYSA-N 1 2 243.314 1.592 50 0 BDAALO CN(C)c1cc(NCCc2ccccn2)nc[nH+]1 ZINC000065525677 385320502 /nfs/dbraw/zinc/32/05/02/385320502.db2.gz KOPKWRWLBGWSSL-UHFFFAOYSA-N 1 2 243.314 1.592 50 0 BDAALO CC(C)c1nnc(C[N@@H+]2CCCO[C@@H](C)C2)o1 ZINC000171240067 385476009 /nfs/dbraw/zinc/47/60/09/385476009.db2.gz QBJMDJSHBBAURF-JTQLQIEISA-N 1 2 239.319 1.804 50 0 BDAALO CC(C)c1nnc(C[N@H+]2CCCO[C@@H](C)C2)o1 ZINC000171240067 385476015 /nfs/dbraw/zinc/47/60/15/385476015.db2.gz QBJMDJSHBBAURF-JTQLQIEISA-N 1 2 239.319 1.804 50 0 BDAALO CC(C)c1ocnc1C(=O)NCCc1c[nH+]c[nH]1 ZINC000216345549 385865877 /nfs/dbraw/zinc/86/58/77/385865877.db2.gz XZBDPBYADMZGCD-UHFFFAOYSA-N 1 2 248.286 1.494 50 0 BDAALO CC(C)c1ocnc1C(=O)NCCc1c[nH]c[nH+]1 ZINC000216345549 385865880 /nfs/dbraw/zinc/86/58/80/385865880.db2.gz XZBDPBYADMZGCD-UHFFFAOYSA-N 1 2 248.286 1.494 50 0 BDAALO CCCS(=O)(=O)N1CCOc2cc[nH+]cc21 ZINC000225546558 386203458 /nfs/dbraw/zinc/20/34/58/386203458.db2.gz IIZVLGLAZSJBBS-UHFFFAOYSA-N 1 2 242.300 1.020 50 0 BDAALO COC(=O)C[C@H]1C[N@@H+]([C@@H]2C=CCCC2)CCO1 ZINC000226756167 386377748 /nfs/dbraw/zinc/37/77/48/386377748.db2.gz WOKDJWIFJQSRFL-NEPJUHHUSA-N 1 2 239.315 1.359 50 0 BDAALO COC(=O)C[C@H]1C[N@H+]([C@@H]2C=CCCC2)CCO1 ZINC000226756167 386377750 /nfs/dbraw/zinc/37/77/50/386377750.db2.gz WOKDJWIFJQSRFL-NEPJUHHUSA-N 1 2 239.315 1.359 50 0 BDAALO CC[C@H]([NH2+]C[C@@]1(C)CCCO1)C(=O)OC ZINC000168386378 386965291 /nfs/dbraw/zinc/96/52/91/386965291.db2.gz RTDSCNPCRLHQEH-GXSJLCMTSA-N 1 2 215.293 1.097 50 0 BDAALO Cc1noc(C2C[NH+](Cc3ccco3)C2)n1 ZINC000049482534 387422687 /nfs/dbraw/zinc/42/26/87/387422687.db2.gz KPKCQOHYFCEORV-UHFFFAOYSA-N 1 2 219.244 1.570 50 0 BDAALO Cn1cncc1C[N@@H+]1CCC[C@@](C)(F)C1 ZINC000295958497 387516163 /nfs/dbraw/zinc/51/61/63/387516163.db2.gz HPVBCQGGFSBOQY-LLVKDONJSA-N 1 2 211.284 1.744 50 0 BDAALO Cn1cncc1C[N@H+]1CCC[C@@](C)(F)C1 ZINC000295958497 387516169 /nfs/dbraw/zinc/51/61/69/387516169.db2.gz HPVBCQGGFSBOQY-LLVKDONJSA-N 1 2 211.284 1.744 50 0 BDAALO Cn1c[nH+]cc1CN1CCC[C@@](C)(F)C1 ZINC000295958497 387516174 /nfs/dbraw/zinc/51/61/74/387516174.db2.gz HPVBCQGGFSBOQY-LLVKDONJSA-N 1 2 211.284 1.744 50 0 BDAALO COC(=O)[C@@H](C)[N@H+](C)Cc1ccc(C)cc1 ZINC000049956410 387809038 /nfs/dbraw/zinc/80/90/38/387809038.db2.gz SNYYQAQIJDJOQR-LLVKDONJSA-N 1 2 221.300 1.988 50 0 BDAALO COC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(C)cc1 ZINC000049956410 387809041 /nfs/dbraw/zinc/80/90/41/387809041.db2.gz SNYYQAQIJDJOQR-LLVKDONJSA-N 1 2 221.300 1.988 50 0 BDAALO Cc1noc(C[N@@H+]2CCc3ccccc3C2)n1 ZINC000042242082 388274953 /nfs/dbraw/zinc/27/49/53/388274953.db2.gz AGHMOJWXXKCQJR-UHFFFAOYSA-N 1 2 229.283 1.936 50 0 BDAALO Cc1noc(C[N@H+]2CCc3ccccc3C2)n1 ZINC000042242082 388274955 /nfs/dbraw/zinc/27/49/55/388274955.db2.gz AGHMOJWXXKCQJR-UHFFFAOYSA-N 1 2 229.283 1.936 50 0 BDAALO Cc1n[nH]cc1C[NH2+]Cc1nccs1 ZINC000040451580 388417159 /nfs/dbraw/zinc/41/71/59/388417159.db2.gz KVOIXJAHMNVUFV-UHFFFAOYSA-N 1 2 208.290 1.464 50 0 BDAALO CSCC(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069699300 388424449 /nfs/dbraw/zinc/42/44/49/388424449.db2.gz NHGVAVLAYXYDPU-SNVBAGLBSA-N 1 2 239.344 1.410 50 0 BDAALO CCCCC[N@@H+]1CCO[C@@H](c2noc(C)n2)C1 ZINC000095960179 388795711 /nfs/dbraw/zinc/79/57/11/388795711.db2.gz XNUITNHEDDWRTA-LLVKDONJSA-N 1 2 239.319 1.942 50 0 BDAALO CCCCC[N@H+]1CCO[C@@H](c2noc(C)n2)C1 ZINC000095960179 388795716 /nfs/dbraw/zinc/79/57/16/388795716.db2.gz XNUITNHEDDWRTA-LLVKDONJSA-N 1 2 239.319 1.942 50 0 BDAALO CNc1nc2c(cnn2C)c(NC(C)C)[nH+]1 ZINC000021929668 388823086 /nfs/dbraw/zinc/82/30/86/388823086.db2.gz HSPVYIHZCXHUCM-UHFFFAOYSA-N 1 2 220.280 1.225 50 0 BDAALO CC(=O)c1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC000000139626 132312881 /nfs/dbraw/zinc/31/28/81/132312881.db2.gz BBYNFAWFUDRNLV-UHFFFAOYSA-N 1 2 236.290 1.780 50 0 BDAALO C[C@@H](C(=O)NC(C1CC1)C1CC1)n1cc[nH+]c1 ZINC000051259847 397854594 /nfs/dbraw/zinc/85/45/94/397854594.db2.gz BFHGAVJDSZDWGC-VIFPVBQESA-N 1 2 233.315 1.749 50 0 BDAALO CCOC(=O)C[N@@H+]1CCC[C@@H]1c1ccccn1 ZINC000067894073 170219516 /nfs/dbraw/zinc/21/95/16/170219516.db2.gz XWESDQDFDZKWHA-GFCCVEGCSA-N 1 2 234.299 1.782 50 0 BDAALO CCOC(=O)C[N@H+]1CCC[C@@H]1c1ccccn1 ZINC000067894073 170219518 /nfs/dbraw/zinc/21/95/18/170219518.db2.gz XWESDQDFDZKWHA-GFCCVEGCSA-N 1 2 234.299 1.782 50 0 BDAALO CCOC(=O)C1=C(O)C[N@H+](Cc2ccccc2)C1 ZINC000001710603 170259464 /nfs/dbraw/zinc/25/94/64/170259464.db2.gz XLKXIFXOWMGWNT-GFCCVEGCSA-N 1 2 247.294 1.251 50 0 BDAALO CCOC(=O)C1=C(O)C[N@@H+](Cc2ccccc2)C1 ZINC000001710603 170259465 /nfs/dbraw/zinc/25/94/65/170259465.db2.gz XLKXIFXOWMGWNT-GFCCVEGCSA-N 1 2 247.294 1.251 50 0 BDAALO CCOCC(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000070250953 170347980 /nfs/dbraw/zinc/34/79/80/170347980.db2.gz LETMZNHYLFDJHA-UHFFFAOYSA-N 1 2 246.270 1.242 50 0 BDAALO 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/nfs/dbraw/zinc/36/07/44/641360744.db2.gz SITFHXJFFRQTFF-ZJUUUORDSA-N 1 2 247.302 1.055 50 0 BDAALO CC1(C)[C@@H]2C[C@H]1C(C[N@@H+]1CCNC(=O)C1)=CC2 ZINC000952970704 644447074 /nfs/dbraw/zinc/44/70/74/644447074.db2.gz BJJLDXNZUKAVCP-RYUDHWBXSA-N 1 2 234.343 1.411 50 0 BDAALO CC1(C)[C@@H]2C[C@H]1C(C[N@H+]1CCNC(=O)C1)=CC2 ZINC000952970704 644447080 /nfs/dbraw/zinc/44/70/80/644447080.db2.gz BJJLDXNZUKAVCP-RYUDHWBXSA-N 1 2 234.343 1.411 50 0 BDAALO CCOc1cc(NCc2c[nH+]c(CC)[nH]2)ncn1 ZINC000952993857 644451795 /nfs/dbraw/zinc/45/17/95/644451795.db2.gz LAXTYRHDQUMPBX-UHFFFAOYSA-N 1 2 247.302 1.773 50 0 BDAALO CCOc1cc(NCc2c[nH]c(CC)[nH+]2)ncn1 ZINC000952993857 644451802 /nfs/dbraw/zinc/45/18/02/644451802.db2.gz LAXTYRHDQUMPBX-UHFFFAOYSA-N 1 2 247.302 1.773 50 0 BDAALO [NH2+]=C(NO)c1cccc(Br)c1F ZINC000075848044 710913323 /nfs/dbraw/zinc/91/33/23/710913323.db2.gz MVDPZIOKWVSFDV-UHFFFAOYSA-N 1 2 233.040 1.892 50 0 BDAALO CCO[P@@](C)(=O)C[N@@H+]1CCC[C@H]1C(=O)OC ZINC000005564877 970837209 /nfs/dbraw/zinc/83/72/09/970837209.db2.gz UUYDLJWVHSYLDB-XXFAHNHDSA-N 1 2 249.247 1.526 50 0 BDAALO CCO[P@@](C)(=O)C[N@H+]1CCC[C@H]1C(=O)OC ZINC000005564877 970837217 /nfs/dbraw/zinc/83/72/17/970837217.db2.gz UUYDLJWVHSYLDB-XXFAHNHDSA-N 1 2 249.247 1.526 50 0 BDAALO CC(C)(C)OC(=O)N1CCc2cc[nH+]c(N)c2C1 ZINC000950756022 974038625 /nfs/dbraw/zinc/03/86/25/974038625.db2.gz AIYRKJLLYKQRES-UHFFFAOYSA-N 1 2 249.314 1.957 50 0 BDAALO CCOC[C@@H]1CCC[N@@H+]1Cc1nnc(CC)[nH]1 ZINC001506421954 988778312 /nfs/dbraw/zinc/77/83/12/988778312.db2.gz WXWMCXHGBGRWNS-JTQLQIEISA-N 1 2 238.335 1.368 50 0 BDAALO CCOC[C@@H]1CCC[N@H+]1Cc1nnc(CC)[nH]1 ZINC001506421954 988778322 /nfs/dbraw/zinc/77/83/22/988778322.db2.gz WXWMCXHGBGRWNS-JTQLQIEISA-N 1 2 238.335 1.368 50 0 BDAALO Cc1nc(NC[C@@H](O)c2cccc(O)c2)cc[nH+]1 ZINC001529126371 990332702 /nfs/dbraw/zinc/33/27/02/990332702.db2.gz HIKXQQVUEUSRMS-GFCCVEGCSA-N 1 2 245.282 1.636 50 0 BDAALO Cc1cc(NC(=O)C[NH+]2CCCC2)no1 ZINC000000140960 178130404 /nfs/dbraw/zinc/13/04/04/178130404.db2.gz RROWOCBQCQDWME-UHFFFAOYSA-N 1 2 209.249 1.017 50 0 BDAALO C[C@@H](C(=O)N1CCC(F)(F)CC1)n1cc[nH+]c1 ZINC000426734043 398219863 /nfs/dbraw/zinc/21/98/63/398219863.db2.gz PJRJVGPTNIHRLH-VIFPVBQESA-N 1 2 243.257 1.702 50 0 BDAALO C=C1C(C2N=NC(=S)N2C)=CC=C[N@H+]1CC ZINC000238852685 187329617 /nfs/dbraw/zinc/32/96/17/187329617.db2.gz HCAFMBQSEOQAGD-UHFFFAOYSA-N 1 2 234.328 1.850 50 0 BDAALO C=C1C(C2N=NC(=S)N2C)=CC=C[N@@H+]1CC ZINC000238852685 187329618 /nfs/dbraw/zinc/32/96/18/187329618.db2.gz HCAFMBQSEOQAGD-UHFFFAOYSA-N 1 2 234.328 1.850 50 0 BDAALO COC(C)(C)C(=O)Nc1cc[nH+]cc1O ZINC000170593638 361765768 /nfs/dbraw/zinc/76/57/68/361765768.db2.gz RQSZAHUUIVFLAC-UHFFFAOYSA-N 1 2 210.233 1.151 50 0 BDAALO Cn1cc(C[NH2+]Cc2cn3ccsc3n2)cn1 ZINC000097133563 398242710 /nfs/dbraw/zinc/24/27/10/398242710.db2.gz SICBFDKXRWFHKF-UHFFFAOYSA-N 1 2 247.327 1.419 50 0 BDAALO Cc1cc2c(c(C)[nH+]1)C[C@H]1C(=O)NC(=O)[C@H]1C2 ZINC000000518226 178283211 /nfs/dbraw/zinc/28/32/11/178283211.db2.gz KJHGTHCAKSRFTM-WDEREUQCSA-N 1 2 230.267 1.526 50 0 biogenic BDAALO CCCc1[nH+]c2ccccc2n1CCO ZINC000000314194 342683163 /nfs/dbraw/zinc/68/31/63/342683163.db2.gz OPWUAUVSVQXJSX-UHFFFAOYSA-N 1 2 204.273 1.981 50 0 BDAALO Cn1c[nH+]cc1I ZINC000001095289 342697508 /nfs/dbraw/zinc/69/75/08/342697508.db2.gz DPUVICGLBCCTDM-UHFFFAOYSA-N 1 2 208.002 1.025 50 0 BDAALO CCc1cc(C(=O)Cc2c[nH+]c[nH]2)c(O)cc1O ZINC000001508230 342702184 /nfs/dbraw/zinc/70/21/84/342702184.db2.gz WZVWWDJJLFTKAB-UHFFFAOYSA-N 1 2 246.266 1.809 50 0 BDAALO CCc1cc(C(=O)Cc2c[nH]c[nH+]2)c(O)cc1O ZINC000001508230 342702186 /nfs/dbraw/zinc/70/21/86/342702186.db2.gz WZVWWDJJLFTKAB-UHFFFAOYSA-N 1 2 246.266 1.809 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)C[C@@H]1C=CCC1 ZINC000042512999 342777991 /nfs/dbraw/zinc/77/79/91/342777991.db2.gz VTYSRYUVPRMYMI-VXGBXAGGSA-N 1 2 233.315 1.744 50 0 BDAALO COc1ccccc1NC(=O)Cn1cc[nH+]c1 ZINC000008746547 342804304 /nfs/dbraw/zinc/80/43/04/342804304.db2.gz UBQUGDRPXGIEDZ-UHFFFAOYSA-N 1 2 231.255 1.530 50 0 BDAALO C[NH+](C)Cc1nc2ccccc2c(=S)[nH]1 ZINC000012505064 342852750 /nfs/dbraw/zinc/85/27/50/342852750.db2.gz XRONRNBLHUYHLB-UHFFFAOYSA-N 1 2 219.313 1.980 50 0 BDAALO COc1c(C)c[nH+]c(COc2nc(C)no2)c1C ZINC000096411928 398317710 /nfs/dbraw/zinc/31/77/10/398317710.db2.gz OCXOSLFSDJEVDO-UHFFFAOYSA-N 1 2 249.270 1.977 50 0 BDAALO Nc1ccc(OCC[NH+]2CCOCC2)c(F)c1 ZINC000014630635 342883011 /nfs/dbraw/zinc/88/30/11/342883011.db2.gz VPUJVESLTLHNHL-UHFFFAOYSA-N 1 2 240.278 1.119 50 0 BDAALO Nc1ccccc1C(=O)NCCCn1cc[nH+]c1 ZINC000015906886 342902889 /nfs/dbraw/zinc/90/28/89/342902889.db2.gz UYEGPRQCGATDAO-UHFFFAOYSA-N 1 2 244.298 1.285 50 0 BDAALO Cc1cc(C[N@@H+](C)Cc2[nH]nc3c2CCC3)on1 ZINC000019794390 342957819 /nfs/dbraw/zinc/95/78/19/342957819.db2.gz ZPCGVSTZOKQAAA-UHFFFAOYSA-N 1 2 246.314 1.827 50 0 BDAALO Cc1cc(C[N@H+](C)Cc2[nH]nc3c2CCC3)on1 ZINC000019794390 342957820 /nfs/dbraw/zinc/95/78/20/342957820.db2.gz ZPCGVSTZOKQAAA-UHFFFAOYSA-N 1 2 246.314 1.827 50 0 BDAALO Cn1c2ccccc2[nH+]c1N1CC[C@H](O)C1 ZINC000070609155 343142960 /nfs/dbraw/zinc/14/29/60/343142960.db2.gz KICRRFCVTUZTHP-VIFPVBQESA-N 1 2 217.272 1.144 50 0 BDAALO c1coc(-c2noc(Cn3cc[nH+]c3)n2)c1 ZINC000029967723 343155057 /nfs/dbraw/zinc/15/50/57/343155057.db2.gz IMXUEJBXQBFWMF-UHFFFAOYSA-N 1 2 216.200 1.574 50 0 BDAALO Cc1cc(Br)cn2c(CO)c[nH+]c12 ZINC000034458185 343271760 /nfs/dbraw/zinc/27/17/60/343271760.db2.gz VHHVGHRVDFCSPP-UHFFFAOYSA-N 1 2 241.088 1.898 50 0 BDAALO Nc1c[nH+]ccc1NC(=O)c1ccccc1 ZINC000039187944 343386718 /nfs/dbraw/zinc/38/67/18/343386718.db2.gz SZLOJKOWPMPOBH-UHFFFAOYSA-N 1 2 213.240 1.916 50 0 BDAALO CN(C)c1nc(NCCCO)c2ccccc2[nH+]1 ZINC000041150306 343415955 /nfs/dbraw/zinc/41/59/55/343415955.db2.gz GJIPCPHNPPGVGQ-UHFFFAOYSA-N 1 2 246.314 1.490 50 0 BDAALO CNC(=O)CC[N@@H+]1CC[C@@H](C)C(F)(F)C1 ZINC000335713754 136338146 /nfs/dbraw/zinc/33/81/46/136338146.db2.gz GIHTWYGLUAXVQI-MRVPVSSYSA-N 1 2 220.263 1.100 50 0 BDAALO CNC(=O)CC[N@H+]1CC[C@@H](C)C(F)(F)C1 ZINC000335713754 136338147 /nfs/dbraw/zinc/33/81/47/136338147.db2.gz GIHTWYGLUAXVQI-MRVPVSSYSA-N 1 2 220.263 1.100 50 0 BDAALO Cc1nnc(CN2CCc3[nH+]c[nH]c3C2)s1 ZINC000625434196 343735026 /nfs/dbraw/zinc/73/50/26/343735026.db2.gz ISAAZIFGXWJIBK-UHFFFAOYSA-N 1 2 235.316 1.128 50 0 BDAALO CCc1c[nH+]c(C)nc1N[C@@H](C)c1nncn1C ZINC000065385290 343779162 /nfs/dbraw/zinc/77/91/62/343779162.db2.gz PZRTVEAPBSLEFY-QMMMGPOBSA-N 1 2 246.318 1.649 50 0 BDAALO Nc1cc(-c2cccc3ccnn32)cc[nH+]1 ZINC000072168057 187276716 /nfs/dbraw/zinc/27/67/16/187276716.db2.gz YMTPLEOCNNGOIG-UHFFFAOYSA-N 1 2 210.240 1.979 50 0 BDAALO O=C(N[C@@H]1CCn2c[nH+]cc2C1)OC1CCC1 ZINC000585134584 344146777 /nfs/dbraw/zinc/14/67/77/344146777.db2.gz AZCREPONGGKCFT-SECBINFHSA-N 1 2 235.287 1.477 50 0 BDAALO Cc1cc(C[N@@H+](C)Cc2cc[nH]c(=O)c2)no1 ZINC000585136732 344148829 /nfs/dbraw/zinc/14/88/29/344148829.db2.gz QTTUMUNEHDHFPC-UHFFFAOYSA-N 1 2 233.271 1.716 50 0 BDAALO Cc1cc(C[N@H+](C)Cc2cc[nH]c(=O)c2)no1 ZINC000585136732 344148830 /nfs/dbraw/zinc/14/88/30/344148830.db2.gz QTTUMUNEHDHFPC-UHFFFAOYSA-N 1 2 233.271 1.716 50 0 BDAALO CCc1c[nH+]c(C)nc1N1[C@@H]2CC[C@H]1C[C@@H](O)C2 ZINC000102744673 344436276 /nfs/dbraw/zinc/43/62/76/344436276.db2.gz LGPQLEVWLFJTNN-ITGUQSILSA-N 1 2 247.342 1.840 50 0 BDAALO O=C1NCCCC[C@@H]1Nc1cccc[nH+]1 ZINC000043164395 344478740 /nfs/dbraw/zinc/47/87/40/344478740.db2.gz RLVFITKIGDQUJH-VIFPVBQESA-N 1 2 205.261 1.162 50 0 BDAALO c1cc(-c2nnn(C[NH+]3CCCCC3)n2)ccn1 ZINC000000340514 344709868 /nfs/dbraw/zinc/70/98/68/344709868.db2.gz XPQWTKLNMQLWFY-UHFFFAOYSA-N 1 2 244.302 1.179 50 0 BDAALO CC(=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000120459199 187294478 /nfs/dbraw/zinc/29/44/78/187294478.db2.gz RJOFEZITUFUHRC-NSHDSACASA-N 1 2 206.245 1.081 50 0 BDAALO O=C(CC1CCCC1)N1CC(n2cc[nH+]c2)C1 ZINC000409421612 344968953 /nfs/dbraw/zinc/96/89/53/344968953.db2.gz FMRGTLPUONTJCH-UHFFFAOYSA-N 1 2 233.315 1.847 50 0 BDAALO Cc1nc(N(C)C)nc(NC2CCCCCC2)[nH+]1 ZINC000408327428 345171211 /nfs/dbraw/zinc/17/12/11/345171211.db2.gz DACIMMQAUIZPJN-UHFFFAOYSA-N 1 2 249.362 1.803 50 0 BDAALO Cc1nc(NC2CCCCCC2)nc(N(C)C)[nH+]1 ZINC000408327428 345171213 /nfs/dbraw/zinc/17/12/13/345171213.db2.gz DACIMMQAUIZPJN-UHFFFAOYSA-N 1 2 249.362 1.803 50 0 BDAALO CC(C)CCc1noc(Cn2cc[nH+]c2)n1 ZINC000072558628 345147115 /nfs/dbraw/zinc/14/71/15/345147115.db2.gz RWWDNYARAOJBAT-UHFFFAOYSA-N 1 2 220.276 1.903 50 0 BDAALO CC(=O)N[C@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000012535218 187317457 /nfs/dbraw/zinc/31/74/57/187317457.db2.gz LLZIPBNWTJKZPO-LBPRGKRZSA-N 1 2 247.273 1.785 50 0 BDAALO O=C(C[NH+]1CCCCC1)Nc1nccs1 ZINC000003162849 346556698 /nfs/dbraw/zinc/55/66/98/346556698.db2.gz NZINZCOSGXIWIO-UHFFFAOYSA-N 1 2 225.317 1.568 50 0 BDAALO Cc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000023549843 179165607 /nfs/dbraw/zinc/16/56/07/179165607.db2.gz OQNIPWUVUSOECU-UHFFFAOYSA-N 1 2 221.300 1.706 50 0 BDAALO COC(=O)[C@@]1(C)CC[N@@H+]1Cc1ccccc1 ZINC000145214016 349331542 /nfs/dbraw/zinc/33/15/42/349331542.db2.gz QGWMCHHETIEPNT-CYBMUJFWSA-N 1 2 219.284 1.824 50 0 BDAALO COC(=O)[C@@]1(C)CC[N@H+]1Cc1ccccc1 ZINC000145214016 349331545 /nfs/dbraw/zinc/33/15/45/349331545.db2.gz QGWMCHHETIEPNT-CYBMUJFWSA-N 1 2 219.284 1.824 50 0 BDAALO c1csc(C[NH2+]Cc2nccs2)n1 ZINC000082394344 538049747 /nfs/dbraw/zinc/04/97/47/538049747.db2.gz VJBSKKOPGGWDSL-UHFFFAOYSA-N 1 2 211.315 1.889 50 0 BDAALO Cc1nc(N2C[C@@H](C)[C@@](C)(O)C2)c2c([nH+]1)CCC2 ZINC000091651013 180067784 /nfs/dbraw/zinc/06/77/84/180067784.db2.gz TVVOPDWGAGILEW-OTYXRUKQSA-N 1 2 247.342 1.481 50 0 BDAALO Cc1nc([C@H]([NH3+])c2ccccc2F)no1 ZINC000036762380 180054106 /nfs/dbraw/zinc/05/41/06/180054106.db2.gz AGVCUJHDNMDSGD-SECBINFHSA-N 1 2 207.208 1.565 50 0 BDAALO Cc1[nH+]c2c(n1C)CN(C(=O)c1ccco1)CC2 ZINC000075876867 180072542 /nfs/dbraw/zinc/07/25/42/180072542.db2.gz GCLACPAWVFWVLJ-UHFFFAOYSA-N 1 2 245.282 1.520 50 0 BDAALO Cc1[nH+]c[nH]c1CSCCn1cnnc1 ZINC000067739772 180121029 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ZINC000000495602 346877877 /nfs/dbraw/zinc/87/78/77/346877877.db2.gz WENQKZHWXGXVHG-SFYZADRCSA-N 1 2 202.323 1.792 50 0 BDAALO Cn1c[nH+]cc1Cc1noc(C2CCC2)n1 ZINC000170595448 398343894 /nfs/dbraw/zinc/34/38/94/398343894.db2.gz QJTOERWDVOBNKI-UHFFFAOYSA-N 1 2 218.260 1.661 50 0 BDAALO Cc1cnc(NC(=O)[C@@H]2CSC[NH2+]2)s1 ZINC000019427918 342948710 /nfs/dbraw/zinc/94/87/10/342948710.db2.gz BAIIPFMJIYPTFD-LURJTMIESA-N 1 2 229.330 1.053 50 0 BDAALO CC1(C)CN2C(=O)C[NH2+]C[C@@H]2c2ccccc21 ZINC000019789124 342957780 /nfs/dbraw/zinc/95/77/80/342957780.db2.gz HSHUPZSTRKOOFD-GFCCVEGCSA-N 1 2 230.311 1.451 50 0 BDAALO COC(=O)[C@@H]1C[C@@H](Oc2ccc(C)cc2C)C[NH2+]1 ZINC000019735820 342955327 /nfs/dbraw/zinc/95/53/27/342955327.db2.gz PORGOWVHPSLNGC-NEPJUHHUSA-N 1 2 249.310 1.586 50 0 BDAALO O=C(CC[NH+]1CCOCC1)c1ccc(O)cc1 ZINC000020421332 342984919 /nfs/dbraw/zinc/98/49/19/342984919.db2.gz QBVBXJJSGLWPEK-UHFFFAOYSA-N 1 2 235.283 1.297 50 0 BDAALO Cc1ccc(C[N@H+]2CCN(C)[C@@H](CCO)C2)o1 ZINC000020912299 342998452 /nfs/dbraw/zinc/99/84/52/342998452.db2.gz YYMGKCIHRLHNCI-LBPRGKRZSA-N 1 2 238.331 1.086 50 0 BDAALO Cc1ccc(C[N@@H+]2CCN(C)[C@@H](CCO)C2)o1 ZINC000020912299 342998453 /nfs/dbraw/zinc/99/84/53/342998453.db2.gz YYMGKCIHRLHNCI-LBPRGKRZSA-N 1 2 238.331 1.086 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)c1ccccn1 ZINC000042511353 362004961 /nfs/dbraw/zinc/00/49/61/362004961.db2.gz DTBHZLKDHKNCIY-SNVBAGLBSA-N 1 2 230.271 1.097 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)c1ccco1 ZINC000042511233 362005483 /nfs/dbraw/zinc/00/54/83/362005483.db2.gz BQGLIRHFILMSKR-SECBINFHSA-N 1 2 219.244 1.295 50 0 BDAALO O=C(NC1CC1)N[C@@H]1CCC[C@@H]1n1cc[nH+]c1 ZINC000072289178 343147332 /nfs/dbraw/zinc/14/73/32/343147332.db2.gz MNTOIPZONCHBKV-MNOVXSKESA-N 1 2 234.303 1.438 50 0 BDAALO C([C@@H]1COC2(CCCCC2)O1)[NH+]1CCOCC1 ZINC000020064917 343271548 /nfs/dbraw/zinc/27/15/48/343271548.db2.gz FPPQHGUMSLYQCV-GFCCVEGCSA-N 1 2 241.331 1.394 50 0 BDAALO COC(=O)C(C#N)=CNc1cccc(C)[nH+]1 ZINC000000259074 537819611 /nfs/dbraw/zinc/81/96/11/537819611.db2.gz UWKKBSXZXIQQDZ-CLFYSBASSA-N 1 2 217.228 1.382 50 0 BDAALO O=C1C[C@H](n2cc[nH+]c2)C(=O)N1c1ccccc1 ZINC000000338735 344708202 /nfs/dbraw/zinc/70/82/02/344708202.db2.gz AJXUXHFJNATWOH-NSHDSACASA-N 1 2 241.250 1.388 50 0 BDAALO C[C@@H](C(N)=O)[N@H+](C)Cc1ccc(Cl)s1 ZINC000015294296 347085430 /nfs/dbraw/zinc/08/54/30/347085430.db2.gz SCLKMLFDSBEREP-LURJTMIESA-N 1 2 232.736 1.707 50 0 BDAALO C[C@@H](C(N)=O)[N@@H+](C)Cc1ccc(Cl)s1 ZINC000015294296 347085431 /nfs/dbraw/zinc/08/54/31/347085431.db2.gz SCLKMLFDSBEREP-LURJTMIESA-N 1 2 232.736 1.707 50 0 BDAALO CCc1[nH+]c(C)ccc1OCc1ncnn1C ZINC000190776852 345984533 /nfs/dbraw/zinc/98/45/33/345984533.db2.gz OHQXRBGWFVVNIH-UHFFFAOYSA-N 1 2 232.287 1.660 50 0 BDAALO O=S1(=O)CC[NH2+]CC[C@@H]1c1ccccc1F ZINC000618254158 349278390 /nfs/dbraw/zinc/27/83/90/349278390.db2.gz HPVNTEBXKYBFAV-LLVKDONJSA-N 1 2 243.303 1.275 50 0 BDAALO Cc1[nH+]c2ccccc2n1[C@H]1COC[C@H]1O ZINC000304238333 350780832 /nfs/dbraw/zinc/78/08/32/350780832.db2.gz NAUUTOLWKAZEHG-NWDGAFQWSA-N 1 2 218.256 1.277 50 0 BDAALO NC(=[NH2+])c1cn(CC2CCCCC2)nn1 ZINC000225512957 181197309 /nfs/dbraw/zinc/19/73/09/181197309.db2.gz OTFRPUWPULGYSB-UHFFFAOYSA-N 1 2 207.281 1.142 50 0 BDAALO NC(=O)C[N@H+](Cc1ccsc1)C1CC1 ZINC000042254968 181229175 /nfs/dbraw/zinc/22/91/75/181229175.db2.gz WPLSKOYXEVCDJR-UHFFFAOYSA-N 1 2 210.302 1.198 50 0 BDAALO NC(=O)C[N@@H+](Cc1ccsc1)C1CC1 ZINC000042254968 181229177 /nfs/dbraw/zinc/22/91/77/181229177.db2.gz WPLSKOYXEVCDJR-UHFFFAOYSA-N 1 2 210.302 1.198 50 0 BDAALO Cc1cc(C)n(C2C[NH+](Cc3ccccn3)C2)n1 ZINC000089593984 538581954 /nfs/dbraw/zinc/58/19/54/538581954.db2.gz QVWFNXRAIJBLFQ-UHFFFAOYSA-N 1 2 242.326 1.952 50 0 BDAALO CCCc1noc([C@H](C)[NH+]2CCC(O)CC2)n1 ZINC000044584303 491112898 /nfs/dbraw/zinc/11/28/98/491112898.db2.gz YWNVPRXRNMPREI-VIFPVBQESA-N 1 2 239.319 1.540 50 0 BDAALO Cc1ccc(-n2cc[nH+]c2)c(C(=O)N(C)C)c1 ZINC000074256301 359114397 /nfs/dbraw/zinc/11/43/97/359114397.db2.gz VMGDXFGQAWDQAA-UHFFFAOYSA-N 1 2 229.283 1.883 50 0 BDAALO CCc1nc(C[NH+]2[C@@H](C)CC(O)C[C@@H]2C)no1 ZINC000170089142 361391138 /nfs/dbraw/zinc/39/11/38/361391138.db2.gz OSUFUNNCSPFTRW-IUCAKERBSA-N 1 2 239.319 1.366 50 0 BDAALO C[C@@]1(c2ccccc2)[NH2+]CCN2C(=O)CS[C@H]21 ZINC000019287502 371128994 /nfs/dbraw/zinc/12/89/94/371128994.db2.gz CLZVWAWTBIWIMO-STQMWFEESA-N 1 2 248.351 1.407 50 0 BDAALO CC(=O)c1ccc(NC(=O)[C@@H](C)[NH+](C)C)cc1 ZINC000003347290 205458506 /nfs/dbraw/zinc/45/85/06/205458506.db2.gz KTBRQROMXWDLCN-SECBINFHSA-N 1 2 234.299 1.778 50 0 BDAALO O=C(NC1CC1)[C@H]1CCCN1c1cccc[nH+]1 ZINC000134891994 182098319 /nfs/dbraw/zinc/09/83/19/182098319.db2.gz OVDIDMYMBNUIRN-LLVKDONJSA-N 1 2 231.299 1.329 50 0 BDAALO O=C(NCCc1c[nH+]c[nH]1)C1CCCCC1 ZINC000006622442 182201586 /nfs/dbraw/zinc/20/15/86/182201586.db2.gz RNQQROXGZWIRPD-UHFFFAOYSA-N 1 2 221.304 1.649 50 0 BDAALO O=C(NCCc1c[nH]c[nH+]1)C1CCCCC1 ZINC000006622442 182201589 /nfs/dbraw/zinc/20/15/89/182201589.db2.gz RNQQROXGZWIRPD-UHFFFAOYSA-N 1 2 221.304 1.649 50 0 BDAALO O=C(CCc1ccco1)NCCn1cc[nH+]c1 ZINC000041979526 374232102 /nfs/dbraw/zinc/23/21/02/374232102.db2.gz TZVVYQQICYDSAK-UHFFFAOYSA-N 1 2 233.271 1.225 50 0 BDAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)c1ccccn1 ZINC000097197365 182342747 /nfs/dbraw/zinc/34/27/47/182342747.db2.gz BDKDHSWXQJONSZ-JTQLQIEISA-N 1 2 242.282 1.023 50 0 BDAALO O[C@@H]1CCC[N@H+](Cc2nnc(-c3ccco3)o2)C1 ZINC000020941373 183193604 /nfs/dbraw/zinc/19/36/04/183193604.db2.gz JZMSQMCYXCRDKK-SECBINFHSA-N 1 2 249.270 1.286 50 0 BDAALO O[C@@H]1CCC[N@@H+](Cc2nnc(-c3ccco3)o2)C1 ZINC000020941373 183193605 /nfs/dbraw/zinc/19/36/05/183193605.db2.gz JZMSQMCYXCRDKK-SECBINFHSA-N 1 2 249.270 1.286 50 0 BDAALO O[C@H](C[NH+]1CCOCC1)c1ccc(Cl)cc1 ZINC000019784998 183222260 /nfs/dbraw/zinc/22/22/60/183222260.db2.gz WWNKLBCQPMAKRZ-GFCCVEGCSA-N 1 2 241.718 1.706 50 0 BDAALO c1cc(C[N@@H+]2CCOC3(CCCC3)C2)no1 ZINC000089885170 183343969 /nfs/dbraw/zinc/34/39/69/183343969.db2.gz NWKDMHMLZUNTNV-UHFFFAOYSA-N 1 2 222.288 1.820 50 0 BDAALO c1cc(C[N@H+]2CCOC3(CCCC3)C2)no1 ZINC000089885170 183343970 /nfs/dbraw/zinc/34/39/70/183343970.db2.gz NWKDMHMLZUNTNV-UHFFFAOYSA-N 1 2 222.288 1.820 50 0 BDAALO Nc1[nH+]cnc2c1cnn2Cc1ccccc1 ZINC000000103258 383827458 /nfs/dbraw/zinc/82/74/58/383827458.db2.gz MFJROXVGGWPNPO-UHFFFAOYSA-N 1 2 225.255 1.457 50 0 biogenic BDAALO Cc1ccc2cc(C[NH+]3CC(O)C3)c(=O)[nH]c2c1 ZINC000067677618 383934972 /nfs/dbraw/zinc/93/49/72/383934972.db2.gz ADMWDKPEMWUSKQ-UHFFFAOYSA-N 1 2 244.294 1.013 50 0 BDAALO CNc1ncccc1CN(C)Cc1[nH]cc[nH+]1 ZINC000067883649 383957015 /nfs/dbraw/zinc/95/70/15/383957015.db2.gz ABXIISKGPQEFSL-UHFFFAOYSA-N 1 2 231.303 1.478 50 0 BDAALO FC[C@@H]1C[N@H+](Cc2ccsc2)CCO1 ZINC000334866114 383968238 /nfs/dbraw/zinc/96/82/38/383968238.db2.gz WUJKFIJGLZMRMX-SNVBAGLBSA-N 1 2 215.293 1.918 50 0 BDAALO FC[C@@H]1C[N@@H+](Cc2ccsc2)CCO1 ZINC000334866114 383968244 /nfs/dbraw/zinc/96/82/44/383968244.db2.gz WUJKFIJGLZMRMX-SNVBAGLBSA-N 1 2 215.293 1.918 50 0 BDAALO C[NH+](C)CCn1c(=O)c2ccccc2[nH]c1=S ZINC000003394869 384009811 /nfs/dbraw/zinc/00/98/11/384009811.db2.gz GQCRCQLETCLZLO-UHFFFAOYSA-N 1 2 249.339 1.247 50 0 BDAALO CC(=O)C(C)(C)[NH2+]CC(=O)c1ccccc1 ZINC000039408666 384113320 /nfs/dbraw/zinc/11/33/20/384113320.db2.gz SRTXGWAPHZGKCO-UHFFFAOYSA-N 1 2 219.284 1.827 50 0 BDAALO CSc1ccccc1-c1[nH+]ccn1CC(N)=O ZINC000071575174 384171215 /nfs/dbraw/zinc/17/12/15/384171215.db2.gz LVISQAQPILHYOG-UHFFFAOYSA-N 1 2 247.323 1.757 50 0 BDAALO COc1c(C[NH2+]Cc2ccco2)c(C)nn1C ZINC000134089604 384332071 /nfs/dbraw/zinc/33/20/71/384332071.db2.gz VTPSJGKABYKEDY-UHFFFAOYSA-N 1 2 235.287 1.620 50 0 BDAALO CCOc1cc(N(C)Cc2[nH+]ccn2C)ncn1 ZINC000097163529 384388386 /nfs/dbraw/zinc/38/83/86/384388386.db2.gz VFLZEQYXBMZAPX-UHFFFAOYSA-N 1 2 247.302 1.245 50 0 BDAALO Cc1cccc(N2CCC(c3nc[nH]n3)CC2)[nH+]1 ZINC000097163360 384388791 /nfs/dbraw/zinc/38/87/91/384388791.db2.gz CWOAYYDFSUWEGS-UHFFFAOYSA-N 1 2 243.314 1.892 50 0 BDAALO CC(C)(C)OC(=O)N[C@H]1C[NH2+]CC(F)(F)C1 ZINC000095707320 384391245 /nfs/dbraw/zinc/39/12/45/384391245.db2.gz NZEASWFMIYVAAZ-SSDOTTSWSA-N 1 2 236.262 1.508 50 0 BDAALO O=C(OCc1ccccc1)[C@@H]1CCCC[NH2+]1 ZINC000096320507 384454125 /nfs/dbraw/zinc/45/41/25/384454125.db2.gz RSEPHCRIRACQML-LBPRGKRZSA-N 1 2 219.284 1.872 50 0 BDAALO CCSC[C@H](C)[N@H+](C)Cc1nc(C)no1 ZINC000072903015 384489827 /nfs/dbraw/zinc/48/98/27/384489827.db2.gz CABPSBRVLIPION-QMMMGPOBSA-N 1 2 229.349 1.951 50 0 BDAALO CCSC[C@H](C)[N@@H+](C)Cc1nc(C)no1 ZINC000072903015 384489832 /nfs/dbraw/zinc/48/98/32/384489832.db2.gz CABPSBRVLIPION-QMMMGPOBSA-N 1 2 229.349 1.951 50 0 BDAALO COC(=O)C[C@@H]1C[N@@H+]([C@H]2C=CCCC2)CCO1 ZINC000083884676 384756723 /nfs/dbraw/zinc/75/67/23/384756723.db2.gz WOKDJWIFJQSRFL-NWDGAFQWSA-N 1 2 239.315 1.359 50 0 BDAALO COC(=O)C[C@@H]1C[N@H+]([C@H]2C=CCCC2)CCO1 ZINC000083884676 384756732 /nfs/dbraw/zinc/75/67/32/384756732.db2.gz WOKDJWIFJQSRFL-NWDGAFQWSA-N 1 2 239.315 1.359 50 0 BDAALO COC(=O)[C@@H]1C[C@@H](OCc2ccccc2)C[NH2+]1 ZINC000059804053 385054220 /nfs/dbraw/zinc/05/42/20/385054220.db2.gz GYBYGFMCYASWNS-NEPJUHHUSA-N 1 2 235.283 1.107 50 0 BDAALO COC[C@@H](O)Cn1c(C)[nH+]c2ccccc21 ZINC000068891387 386255480 /nfs/dbraw/zinc/25/54/80/386255480.db2.gz PDDYDNSKAWZQPF-JTQLQIEISA-N 1 2 220.272 1.352 50 0 BDAALO CS[C@@H](C)C(=O)N1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000241965777 386544957 /nfs/dbraw/zinc/54/49/57/386544957.db2.gz UVOKSSLMPLCHGI-IUCAKERBSA-N 1 2 239.344 1.825 50 0 BDAALO Cc1[nH+]c[nH]c1CNC(=O)c1ccnn1C(C)C ZINC000268933016 386719609 /nfs/dbraw/zinc/71/96/09/386719609.db2.gz SYFHVXZJZIEDDD-UHFFFAOYSA-N 1 2 247.302 1.426 50 0 BDAALO COC(=O)[C@H]([NH2+][C@@H]1CC[C@H](C)[C@H](C)C1)[C@H](C)O ZINC000225412271 387940635 /nfs/dbraw/zinc/94/06/35/387940635.db2.gz NBQKIPKEPMTKNT-RNWYCLNJSA-N 1 2 243.347 1.323 50 0 BDAALO C(=C\[NH+]1CCCC1)\c1nnnn1-c1ccccc1 ZINC000059602374 388398619 /nfs/dbraw/zinc/39/86/19/388398619.db2.gz LBWSGNVMRJXSLA-FLIBITNWSA-N 1 2 241.298 1.729 50 0 BDAALO Cc1noc(C)c1C[NH+]1CC(n2cccn2)C1 ZINC000069560204 388421060 /nfs/dbraw/zinc/42/10/60/388421060.db2.gz ZKTMJSXDAFUCGI-UHFFFAOYSA-N 1 2 232.287 1.545 50 0 BDAALO Cn1ncc2c1nc[nH+]c2NC1CCCC1 ZINC000009531994 388436798 /nfs/dbraw/zinc/43/67/98/388436798.db2.gz IKZKBWHYHUUMDH-UHFFFAOYSA-N 1 2 217.276 1.718 50 0 BDAALO C[C@@H](C(=O)N(C)C)[N@H+](C)Cc1ccccc1F ZINC000096954183 388827887 /nfs/dbraw/zinc/82/78/87/388827887.db2.gz DPYZHBKXFMPNCN-JTQLQIEISA-N 1 2 238.306 1.734 50 0 BDAALO C[C@@H](C(=O)N(C)C)[N@@H+](C)Cc1ccccc1F ZINC000096954183 388827891 /nfs/dbraw/zinc/82/78/91/388827891.db2.gz DPYZHBKXFMPNCN-JTQLQIEISA-N 1 2 238.306 1.734 50 0 BDAALO CC(=O)N1CCN(c2c[nH+]ccc2C)CC1 ZINC000225599238 388839288 /nfs/dbraw/zinc/83/92/88/388839288.db2.gz QOYHPJCOBLKZCD-UHFFFAOYSA-N 1 2 219.288 1.059 50 0 BDAALO COc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1[NH3+] ZINC000029753798 132334310 /nfs/dbraw/zinc/33/43/10/132334310.db2.gz OQMDAGZSLXKJAG-AOOOYVTPSA-N 1 2 236.315 1.891 50 0 BDAALO Cc1[nH]c(C(=O)N[C@@H]2CCCC[C@H]2F)c[nH+]1 ZINC000335467802 133848584 /nfs/dbraw/zinc/84/85/84/133848584.db2.gz DWSNDXATKYBVNH-RKDXNWHRSA-N 1 2 225.267 1.729 50 0 BDAALO CN(Cc1cn2ccccc2[nH+]1)c1ccn(C)n1 ZINC000348311747 136067175 /nfs/dbraw/zinc/06/71/75/136067175.db2.gz IQDOGUJSLWTBAZ-UHFFFAOYSA-N 1 2 241.298 1.704 50 0 BDAALO CCNC(=O)C[N@@H+]1Cc2ccccc2[C@@H]1C ZINC000095406278 170060855 /nfs/dbraw/zinc/06/08/55/170060855.db2.gz ZYZAZJIESAGSIU-JTQLQIEISA-N 1 2 218.300 1.699 50 0 BDAALO CCNC(=O)C[N@H+]1Cc2ccccc2[C@@H]1C ZINC000095406278 170060857 /nfs/dbraw/zinc/06/08/57/170060857.db2.gz ZYZAZJIESAGSIU-JTQLQIEISA-N 1 2 218.300 1.699 50 0 BDAALO CCOC(=O)/C=C/c1c[nH+]c2ccccn12 ZINC000060004887 170183205 /nfs/dbraw/zinc/18/32/05/170183205.db2.gz XPDPVQJYGZTQLK-VOTSOKGWSA-N 1 2 216.240 1.911 50 0 BDAALO CCOC(=O)CCc1[nH]c2ccc(O)cc2[nH+]1 ZINC000000441672 170212308 /nfs/dbraw/zinc/21/23/08/170212308.db2.gz ALMVZOMAZPYAKQ-UHFFFAOYSA-N 1 2 234.255 1.764 50 0 BDAALO CCOCCC(=O)Nc1c[nH+]c2n1CCCC2 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CC(C)N1CCn2c3ccc(N)cc3[nH+]c2C1 ZINC000066442676 167027417 /nfs/dbraw/zinc/02/74/17/167027417.db2.gz MGOPJBSNTQBTTF-UHFFFAOYSA-N 1 2 230.315 1.843 50 0 BDAALO COC(=O)C[N@H+](C)[C@H](C)c1ccccc1OC ZINC000047887531 411166016 /nfs/dbraw/zinc/16/60/16/411166016.db2.gz JDPHNZOMYFOKLP-SNVBAGLBSA-N 1 2 237.299 1.861 50 0 BDAALO COC(=O)C[N@@H+](C)[C@H](C)c1ccccc1OC ZINC000047887531 411166022 /nfs/dbraw/zinc/16/60/22/411166022.db2.gz JDPHNZOMYFOKLP-SNVBAGLBSA-N 1 2 237.299 1.861 50 0 BDAALO CC1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000044070049 168184539 /nfs/dbraw/zinc/18/45/39/168184539.db2.gz SKEKAEWLMINAMC-UHFFFAOYSA-N 1 2 221.308 1.240 50 0 BDAALO COC(=O)C[N@@H+]1CCC[C@@H]1COc1ccccc1 ZINC000079100105 411403523 /nfs/dbraw/zinc/40/35/23/411403523.db2.gz VNTFOBZDWXCQPM-GFCCVEGCSA-N 1 2 249.310 1.703 50 0 BDAALO COC(=O)C[N@H+]1CCC[C@@H]1COc1ccccc1 ZINC000079100105 411403527 /nfs/dbraw/zinc/40/35/27/411403527.db2.gz VNTFOBZDWXCQPM-GFCCVEGCSA-N 1 2 249.310 1.703 50 0 BDAALO CCOC(=O)[C@@H](Cc1ccccc1)[NH2+]C ZINC000034239734 170252536 /nfs/dbraw/zinc/25/25/36/170252536.db2.gz YFCBBIWXYBRHCL-LLVKDONJSA-N 1 2 207.273 1.380 50 0 BDAALO CCOC(=O)[C@@H]([NH3+])c1c[nH]c2cc(F)ccc21 ZINC000091691752 170253935 /nfs/dbraw/zinc/25/39/35/170253935.db2.gz IDWXTUPQXHNJHO-NSHDSACASA-N 1 2 236.246 1.870 50 0 BDAALO CCOCCCNC(=O)Nc1cc[nH+]c(C)c1 ZINC000096489191 170378094 /nfs/dbraw/zinc/37/80/94/170378094.db2.gz PAWBKUITYVYNRE-UHFFFAOYSA-N 1 2 237.303 1.938 50 0 BDAALO CC[C@H](C)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000042533419 171252589 /nfs/dbraw/zinc/25/25/89/171252589.db2.gz QELWLZUVOUEGIM-UWVGGRQHSA-N 1 2 209.293 1.434 50 0 BDAALO CCc1[nH+]c2ccccc2n1CC(N)=O ZINC000000337042 172013465 /nfs/dbraw/zinc/01/34/65/172013465.db2.gz IFOCLWXFHBUXPK-UHFFFAOYSA-N 1 2 203.245 1.084 50 0 BDAALO CCc1nnc(C[NH2+][C@@H](CO)c2ccccc2)o1 ZINC000097238538 172053547 /nfs/dbraw/zinc/05/35/47/172053547.db2.gz MWFDKTGFRNQKOO-NSHDSACASA-N 1 2 247.298 1.455 50 0 BDAALO CN(C)C(=O)CSc1[nH+]cc2ccccn21 ZINC000036633588 172373725 /nfs/dbraw/zinc/37/37/25/172373725.db2.gz YNCUJCWBCNIDED-UHFFFAOYSA-N 1 2 235.312 1.515 50 0 BDAALO C[NH+]1CCN(C(=S)c2cccs2)CC1 ZINC000033294119 173072471 /nfs/dbraw/zinc/07/24/71/173072471.db2.gz WCSYUFUCNGAAAO-UHFFFAOYSA-N 1 2 226.370 1.671 50 0 BDAALO CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019634450 173075477 /nfs/dbraw/zinc/07/54/77/173075477.db2.gz DYHUXIARKJHEDW-VMPITWQZSA-N 1 2 216.328 1.947 50 0 BDAALO CN1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000022031952 173075664 /nfs/dbraw/zinc/07/56/64/173075664.db2.gz DYHUXIARKJHEDW-YVMONPNESA-N 1 2 216.328 1.947 50 0 BDAALO COC(=O)[C@](C)([NH3+])c1ccc(OC)cc1 ZINC000095098745 173832759 /nfs/dbraw/zinc/83/27/59/173832759.db2.gz BMPGDZRQOZUPKE-LLVKDONJSA-N 1 2 209.245 1.042 50 0 biogenic BDAALO COc1cccc(-c2cc[nH+]c(NN)n2)c1 ZINC000049474294 175234897 /nfs/dbraw/zinc/23/48/97/175234897.db2.gz RLXITMZZDRZBDJ-UHFFFAOYSA-N 1 2 216.244 1.438 50 0 BDAALO C[C@@H](NC(=O)Cn1cc[nH+]c1)c1ccc(F)cc1 ZINC000010809611 175834788 /nfs/dbraw/zinc/83/47/88/175834788.db2.gz SAYQBFBNTHVBIO-SNVBAGLBSA-N 1 2 247.273 1.900 50 0 BDAALO C[C@@H]1CCCC[C@H]1OCC[NH+]1CCOCC1 ZINC000046037517 176089175 /nfs/dbraw/zinc/08/91/75/176089175.db2.gz WOLFTVOMQSFXSD-CHWSQXEVSA-N 1 2 227.348 1.914 50 0 BDAALO C[C@H](c1nc(C2CC2)no1)[NH+]1CCC(O)CC1 ZINC000048554239 177053086 /nfs/dbraw/zinc/05/30/86/177053086.db2.gz YXCSNEFMFJXFNG-MRVPVSSYSA-N 1 2 237.303 1.465 50 0 BDAALO C[C@H]1C[N@H+](Cc2ccccn2)CCC1=O ZINC000054954690 177266132 /nfs/dbraw/zinc/26/61/32/177266132.db2.gz FCSJQTFEKRPWIV-JTQLQIEISA-N 1 2 204.273 1.493 50 0 BDAALO C[C@H]1C[N@@H+](Cc2ccccn2)CCC1=O ZINC000054954690 177266133 /nfs/dbraw/zinc/26/61/33/177266133.db2.gz FCSJQTFEKRPWIV-JTQLQIEISA-N 1 2 204.273 1.493 50 0 BDAALO C[C@H]1C[NH+](Cc2cn3ccccc3n2)C[C@H](C)O1 ZINC000014194840 177269323 /nfs/dbraw/zinc/26/93/23/177269323.db2.gz UFKJQLKVAHXECF-RYUDHWBXSA-N 1 2 245.326 1.944 50 0 BDAALO C[C@H]1C[C@H]([N@H+](C)Cc2cccc(F)c2)C(=O)O1 ZINC000040023622 177365557 /nfs/dbraw/zinc/36/55/57/177365557.db2.gz NYACOOQHXRJWAZ-CABZTGNLSA-N 1 2 237.274 1.962 50 0 BDAALO C[C@H]1C[C@H]([N@@H+](C)Cc2cccc(F)c2)C(=O)O1 ZINC000040023622 177365558 /nfs/dbraw/zinc/36/55/58/177365558.db2.gz NYACOOQHXRJWAZ-CABZTGNLSA-N 1 2 237.274 1.962 50 0 BDAALO CCC[C@@H](NC(=O)COC)c1[nH+]ccn1C ZINC000534589125 323154457 /nfs/dbraw/zinc/15/44/57/323154457.db2.gz MRIOYZWQUQCVKG-SECBINFHSA-N 1 2 225.292 1.024 50 0 BDAALO Cc1c[nH]c([C@@H](C)NC(=O)c2ccn(C)c2C)[nH+]1 ZINC000534674575 323158908 /nfs/dbraw/zinc/15/89/08/323158908.db2.gz SHEQPFVKXIPMQF-SECBINFHSA-N 1 2 246.314 1.856 50 0 BDAALO CCc1ccc(C(=O)NCCc2[nH+]ccn2C)[nH]1 ZINC000534673045 323158935 /nfs/dbraw/zinc/15/89/35/323158935.db2.gz GTLAJXLPKIMXPF-UHFFFAOYSA-N 1 2 246.314 1.283 50 0 BDAALO CS[C@H](C)C(=O)NCc1[nH+]ccn1C(C)C ZINC000534664014 323159224 /nfs/dbraw/zinc/15/92/24/323159224.db2.gz BEZRFUBARWHDDT-SECBINFHSA-N 1 2 241.360 1.832 50 0 BDAALO Cc1cc(C)n(C2CN(Cc3[nH+]ccn3C)C2)n1 ZINC000084102116 488004236 /nfs/dbraw/zinc/00/42/36/488004236.db2.gz JPVFNUUQSHVGSF-UHFFFAOYSA-N 1 2 245.330 1.290 50 0 BDAALO Cc1[nH+]c(CN2CCO[C@H](C3CC3)C2)n(C)c1C ZINC000670439977 487489395 /nfs/dbraw/zinc/48/93/95/487489395.db2.gz JBRVMVSAHNDFBI-ZDUSSCGKSA-N 1 2 249.358 1.648 50 0 BDAALO CSCC(=O)NCc1c[nH+]cn1C1CC1 ZINC000670446592 487494568 /nfs/dbraw/zinc/49/45/68/487494568.db2.gz ZMJSZWBBYMDHBR-UHFFFAOYSA-N 1 2 225.317 1.197 50 0 BDAALO CN(C)c1cccc(C(=O)NCc2[nH]cc[nH+]2)c1 ZINC000071030739 490094787 /nfs/dbraw/zinc/09/47/87/490094787.db2.gz QCTZWVTVMRTQGX-UHFFFAOYSA-N 1 2 244.298 1.406 50 0 BDAALO Cc1cc(C)c(C(=O)NCCc2c[nH+]cn2C)o1 ZINC000097098160 491124947 /nfs/dbraw/zinc/12/49/47/491124947.db2.gz HVBNFEOAQZYSBX-UHFFFAOYSA-N 1 2 247.298 1.602 50 0 BDAALO CCN(Cc1noc(C)n1)Cc1c[nH+]cn1CC ZINC000244673784 521467290 /nfs/dbraw/zinc/46/72/90/521467290.db2.gz HVJQZEPAISNSEL-UHFFFAOYSA-N 1 2 249.318 1.617 50 0 BDAALO CC(C)(C)OC(=O)C[N@@H+]1C[C@@H](O)C(C)(C)C1 ZINC000387759163 534746557 /nfs/dbraw/zinc/74/65/57/534746557.db2.gz CPPOGBWMVVVHDN-SECBINFHSA-N 1 2 229.320 1.031 50 0 BDAALO CC(C)(C)OC(=O)C[N@H+]1C[C@@H](O)C(C)(C)C1 ZINC000387759163 534746560 /nfs/dbraw/zinc/74/65/60/534746560.db2.gz CPPOGBWMVVVHDN-SECBINFHSA-N 1 2 229.320 1.031 50 0 BDAALO C[C@@H](Cn1cccn1)[NH2+]Cc1noc(C2CC2)n1 ZINC000069371132 524953551 /nfs/dbraw/zinc/95/35/51/524953551.db2.gz XBHMQCXPRAVFNF-VIFPVBQESA-N 1 2 247.302 1.322 50 0 BDAALO CCc1nc(C)c(C(=O)NCCc2c[nH]c[nH+]2)o1 ZINC000020779096 645774513 /nfs/dbraw/zinc/77/45/13/645774513.db2.gz BGSUOAZSHVPCKU-UHFFFAOYSA-N 1 2 248.286 1.241 50 0 BDAALO CCc1nc(C)c(C(=O)NCCc2c[nH+]c[nH]2)o1 ZINC000020779096 645774523 /nfs/dbraw/zinc/77/45/23/645774523.db2.gz BGSUOAZSHVPCKU-UHFFFAOYSA-N 1 2 248.286 1.241 50 0 BDAALO C[C@H](c1ccncn1)[N@H+](C)Cc1cnn(C)c1 ZINC001506401515 988771243 /nfs/dbraw/zinc/77/12/43/988771243.db2.gz SIHXPRBMCOZKCM-SNVBAGLBSA-N 1 2 231.303 1.403 50 0 BDAALO C[C@H](c1ccncn1)[N@@H+](C)Cc1cnn(C)c1 ZINC001506401515 988771251 /nfs/dbraw/zinc/77/12/51/988771251.db2.gz SIHXPRBMCOZKCM-SNVBAGLBSA-N 1 2 231.303 1.403 50 0 BDAALO Cc1cc(C[N@@H+]2CCc3cnc(C)nc3C2)on1 ZINC000069487669 178003957 /nfs/dbraw/zinc/00/39/57/178003957.db2.gz ZHOREPHUDUCLOP-UHFFFAOYSA-N 1 2 244.298 1.640 50 0 BDAALO Cc1cc(C[N@H+]2CCc3cnc(C)nc3C2)on1 ZINC000069487669 178003959 /nfs/dbraw/zinc/00/39/59/178003959.db2.gz ZHOREPHUDUCLOP-UHFFFAOYSA-N 1 2 244.298 1.640 50 0 BDAALO Cc1cc(CSc2nc(N)cc(C)[nH+]2)on1 ZINC000008528994 178053515 /nfs/dbraw/zinc/05/35/15/178053515.db2.gz YHCSYGIEZCXFCN-UHFFFAOYSA-N 1 2 236.300 1.956 50 0 BDAALO Cc1cc(NC(=O)NC[C@H](O)C(C)C)cc[nH+]1 ZINC000096489208 178141059 /nfs/dbraw/zinc/14/10/59/178141059.db2.gz IFJUASKVYYTLKP-NSHDSACASA-N 1 2 237.303 1.528 50 0 BDAALO O=S(=O)(Nc1cc[nH+]cc1)c1ccccc1 ZINC000000029664 342669924 /nfs/dbraw/zinc/66/99/24/342669924.db2.gz SXYATQLMZOZEFK-UHFFFAOYSA-N 1 2 234.280 1.882 50 0 BDAALO Nc1ccc2[nH]c([C@H]3CCCO3)[nH+]c2c1 ZINC000006622607 342780076 /nfs/dbraw/zinc/78/00/76/342780076.db2.gz WWXLYTYBWPHCQF-SNVBAGLBSA-N 1 2 203.245 1.997 50 0 BDAALO Cc1cnc(NC(=O)[C@H]2CSC[NH2+]2)s1 ZINC000019427920 342948691 /nfs/dbraw/zinc/94/86/91/342948691.db2.gz BAIIPFMJIYPTFD-ZCFIWIBFSA-N 1 2 229.330 1.053 50 0 BDAALO Cc1c(Br)c[nH+]c(N)c1N ZINC000021981768 343031424 /nfs/dbraw/zinc/03/14/24/343031424.db2.gz FYWHWEYTENZRRF-UHFFFAOYSA-N 1 2 202.055 1.317 50 0 BDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@H]1CC=CCC1 ZINC000042511135 362005248 /nfs/dbraw/zinc/00/52/48/362005248.db2.gz AIFJCDBERUDFPV-RYUDHWBXSA-N 1 2 233.315 1.744 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)c1ccsc1 ZINC000042512626 362005452 /nfs/dbraw/zinc/00/54/52/362005452.db2.gz YBTVUULUBXGHFX-SECBINFHSA-N 1 2 235.312 1.763 50 0 BDAALO Nc1ccccc1OCCn1cc[nH+]c1 ZINC000037476567 343346839 /nfs/dbraw/zinc/34/68/39/343346839.db2.gz QBIICVXQZMZRTI-UHFFFAOYSA-N 1 2 203.245 1.544 50 0 BDAALO O=C([C@@H]1CCc2[nH+]c[nH]c2C1)N1CCCC1 ZINC000039119330 343385389 /nfs/dbraw/zinc/38/53/89/343385389.db2.gz NUWUXUSDRJUJDG-SECBINFHSA-N 1 2 219.288 1.137 50 0 BDAALO O=C([C@@H]1CCc2[nH]c[nH+]c2C1)N1CCCC1 ZINC000039119330 343385391 /nfs/dbraw/zinc/38/53/91/343385391.db2.gz NUWUXUSDRJUJDG-SECBINFHSA-N 1 2 219.288 1.137 50 0 BDAALO CC(C)(C)OC(=O)NC[NH+]1CCCCC1 ZINC000040457301 343404688 /nfs/dbraw/zinc/40/46/88/343404688.db2.gz WPXPHCXLMWXYDX-UHFFFAOYSA-N 1 2 214.309 1.955 50 0 BDAALO CC(C)c1noc(C[NH+]2CCC(CO)CC2)n1 ZINC000046090702 343539229 /nfs/dbraw/zinc/53/92/29/343539229.db2.gz YTVPIHBJQHCQKY-UHFFFAOYSA-N 1 2 239.319 1.397 50 0 BDAALO C[C@@H]1CC[N@H+](CCc2cn[nH]c2)CC1(F)F ZINC000334726143 343903582 /nfs/dbraw/zinc/90/35/82/343903582.db2.gz OIJCUEOSBSRLPJ-SECBINFHSA-N 1 2 229.274 1.929 50 0 BDAALO C[C@@H]1CC[N@@H+](CCc2cn[nH]c2)CC1(F)F ZINC000334726143 343903585 /nfs/dbraw/zinc/90/35/85/343903585.db2.gz OIJCUEOSBSRLPJ-SECBINFHSA-N 1 2 229.274 1.929 50 0 BDAALO CC[NH+](CC)Cc1nnnn1-c1ccccc1 ZINC000004990862 344889311 /nfs/dbraw/zinc/88/93/11/344889311.db2.gz HUPHIPKNSXYVJX-UHFFFAOYSA-N 1 2 231.303 1.504 50 0 BDAALO COCCOC[C@@H]1CC[N@H+](CC(F)F)C1 ZINC000075952612 345867909 /nfs/dbraw/zinc/86/79/09/345867909.db2.gz WIJKOHCDFKWPFK-SECBINFHSA-N 1 2 223.263 1.236 50 0 BDAALO COCCOC[C@@H]1CC[N@@H+](CC(F)F)C1 ZINC000075952612 345867911 /nfs/dbraw/zinc/86/79/11/345867911.db2.gz WIJKOHCDFKWPFK-SECBINFHSA-N 1 2 223.263 1.236 50 0 BDAALO CCC[N@@H+]1CCO[C@@H](c2noc(C(C)C)n2)C1 ZINC000095958115 346084736 /nfs/dbraw/zinc/08/47/36/346084736.db2.gz JGCFJQWLBHSKND-SNVBAGLBSA-N 1 2 239.319 1.976 50 0 BDAALO CCC[N@H+]1CCO[C@@H](c2noc(C(C)C)n2)C1 ZINC000095958115 346084739 /nfs/dbraw/zinc/08/47/39/346084739.db2.gz JGCFJQWLBHSKND-SNVBAGLBSA-N 1 2 239.319 1.976 50 0 BDAALO Cc1cccc(C)c1-n1nnnc1C[NH+](C)C ZINC000004017199 179028623 /nfs/dbraw/zinc/02/86/23/179028623.db2.gz GOANPGWQFDDYBX-UHFFFAOYSA-N 1 2 231.303 1.341 50 0 BDAALO O=C(CCc1ccccc1)NC1=[NH+]CCS1 ZINC000000730641 350025356 /nfs/dbraw/zinc/02/53/56/350025356.db2.gz BBOYQILPBYLAPL-UHFFFAOYSA-N 1 2 234.324 1.838 50 0 BDAALO Cc1nc([C@H](C)[N@@H+](C)CC[C@H](C)O)no1 ZINC000252483051 180046466 /nfs/dbraw/zinc/04/64/66/180046466.db2.gz DTHDAJSXXKEHRX-YUMQZZPRSA-N 1 2 213.281 1.142 50 0 BDAALO Cc1nc([C@H](C)[N@H+](C)CC[C@H](C)O)no1 ZINC000252483051 180046467 /nfs/dbraw/zinc/04/64/67/180046467.db2.gz DTHDAJSXXKEHRX-YUMQZZPRSA-N 1 2 213.281 1.142 50 0 BDAALO Cc1nc(NC[C@@H]2CCCO2)c2c([nH+]1)CCC2 ZINC000065288114 180070688 /nfs/dbraw/zinc/07/06/88/180070688.db2.gz UVJWNBVQGGTPHM-JTQLQIEISA-N 1 2 233.315 1.865 50 0 BDAALO Cc1c[nH+]c(C)nc1N1C[C@@H](C)[C@@](C)(O)C1 ZINC000091738069 180135311 /nfs/dbraw/zinc/13/53/11/180135311.db2.gz ARUTZWHFVJLEGY-SKDRFNHKSA-N 1 2 221.304 1.301 50 0 BDAALO Cc1ncc(CN2CCn3cc[nH+]c3C2)s1 ZINC000097201306 180146096 /nfs/dbraw/zinc/14/60/96/180146096.db2.gz PLBZLHAXEIRBPK-UHFFFAOYSA-N 1 2 234.328 1.664 50 0 BDAALO Cc1nc(N(CCO)Cc2cccnc2)cc[nH+]1 ZINC000074767184 188114650 /nfs/dbraw/zinc/11/46/50/188114650.db2.gz SKWZHLXBYWAOEI-UHFFFAOYSA-N 1 2 244.298 1.179 50 0 BDAALO CC(C)CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000040459640 188118552 /nfs/dbraw/zinc/11/85/52/188118552.db2.gz OEXDYFSSFDEPQA-UHFFFAOYSA-N 1 2 242.363 1.260 50 0 BDAALO Cn1ccnc1-c1nccn1CCn1cc[nH+]c1 ZINC000067726032 188129101 /nfs/dbraw/zinc/12/91/01/188129101.db2.gz USMJVERLBPPQGF-UHFFFAOYSA-N 1 2 242.286 1.180 50 0 BDAALO [NH2+]=c1ccccn1C[C@@H](O)c1ccccc1 ZINC000100247728 181210045 /nfs/dbraw/zinc/21/00/45/181210045.db2.gz RARUKSNTVDEKEY-GFCCVEGCSA-N 1 2 214.268 1.701 50 0 BDAALO Cc1cc(C(=O)N2CC[NH+](C)CC2)cs1 ZINC000016580790 359811027 /nfs/dbraw/zinc/81/10/27/359811027.db2.gz SXUGOFSFLSCLEM-UHFFFAOYSA-N 1 2 224.329 1.444 50 0 BDAALO CC1(C)OC[C@@H](COc2cc(N)cc[nH+]2)O1 ZINC000071788758 200660323 /nfs/dbraw/zinc/66/03/23/200660323.db2.gz VGVARAVGVXKREJ-SECBINFHSA-N 1 2 224.260 1.194 50 0 BDAALO CN(C)c1cc(CNC(=O)c2ccoc2)cc[nH+]1 ZINC000036392721 361076482 /nfs/dbraw/zinc/07/64/82/361076482.db2.gz KDMKQCGFIRIJAG-UHFFFAOYSA-N 1 2 245.282 1.671 50 0 BDAALO CC[C@H](NC(=O)c1cn[nH]c1)c1[nH]cc(C)[nH+]1 ZINC000584899864 369046720 /nfs/dbraw/zinc/04/67/20/369046720.db2.gz VJGVCKFEVCDLFH-VIFPVBQESA-N 1 2 233.275 1.322 50 0 BDAALO CC(C)c1nnc(C[N@H+](C)C[C@H](O)C2CC2)o1 ZINC000079767941 371222155 /nfs/dbraw/zinc/22/21/55/371222155.db2.gz LMQSYBNIMUNYQT-JTQLQIEISA-N 1 2 239.319 1.396 50 0 BDAALO CC(C)c1nnc(C[N@@H+](C)C[C@H](O)C2CC2)o1 ZINC000079767941 371222160 /nfs/dbraw/zinc/22/21/60/371222160.db2.gz LMQSYBNIMUNYQT-JTQLQIEISA-N 1 2 239.319 1.396 50 0 BDAALO CC1(C)C[C@H]([NH2+][C@@H]2CCOC2=O)C(C)(C)O1 ZINC000132654858 371887575 /nfs/dbraw/zinc/88/75/75/371887575.db2.gz SLXGPPKKGGQYJF-BDAKNGLRSA-N 1 2 227.304 1.238 50 0 BDAALO Cn1cnn(C[NH+]2CCCCC2)c1=S ZINC000003257878 371931212 /nfs/dbraw/zinc/93/12/12/371931212.db2.gz WPPGFQLBVKNAET-UHFFFAOYSA-N 1 2 212.322 1.394 50 0 BDAALO C[C@@H]1C[C@@H]([N@@H+]2CCC[C@@H](c3cc[nH]n3)C2)C(=O)O1 ZINC000229220607 372129006 /nfs/dbraw/zinc/12/90/06/372129006.db2.gz ONZMSXVIEJGXSX-CKYFFXLPSA-N 1 2 249.314 1.293 50 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/nfs/dbraw/zinc/87/83/01/342878301.db2.gz JQASCOMULROXGU-UHFFFAOYSA-N 1 2 245.282 1.671 50 0 BDAALO CN(C)c1ccc(CNC(=O)C2CCCC2)c[nH+]1 ZINC000032818669 342878387 /nfs/dbraw/zinc/87/83/87/342878387.db2.gz IZOUSWWGYPWKLH-UHFFFAOYSA-N 1 2 247.342 1.954 50 0 BDAALO Cc1nnc([C@@H](C)N2CCn3cc[nH+]c3C2)o1 ZINC000097201136 398319635 /nfs/dbraw/zinc/31/96/35/398319635.db2.gz GCSHMRUTNNWQOC-MRVPVSSYSA-N 1 2 233.275 1.151 50 0 BDAALO COC(=O)[C@H]([NH3+])c1ccc(OC)c(Cl)c1 ZINC000019798622 342958183 /nfs/dbraw/zinc/95/81/83/342958183.db2.gz PUVDZKSTEYEUPO-SECBINFHSA-N 1 2 229.663 1.521 50 0 BDAALO Nc1cnn(Cc2cn3ccccc3[nH+]2)c1 ZINC000019810583 342958569 /nfs/dbraw/zinc/95/85/69/342958569.db2.gz BTIHVTVZWXPXBM-UHFFFAOYSA-N 1 2 213.244 1.161 50 0 BDAALO CC(C)(C)OC(=O)C[C@@H]([NH3+])C(=O)OC(C)(C)C ZINC000019943541 342963877 /nfs/dbraw/zinc/96/38/77/342963877.db2.gz FNCGNFXGKHSMKJ-MRVPVSSYSA-N 1 2 245.319 1.387 50 0 BDAALO COC(=O)[C@@H]([NH3+])c1ccc(C(F)(F)F)cc1 ZINC000020247085 342978593 /nfs/dbraw/zinc/97/85/93/342978593.db2.gz ISMPUIZSHQXQDU-QMMMGPOBSA-N 1 2 233.189 1.878 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)Cc1cccs1 ZINC000042534282 362006570 /nfs/dbraw/zinc/00/65/70/362006570.db2.gz RVKRHICZPVFPSR-SNVBAGLBSA-N 1 2 249.339 1.692 50 0 BDAALO COC(=O)[C@@H]([NH3+])c1ccccc1Br ZINC000026423340 343104783 /nfs/dbraw/zinc/10/47/83/343104783.db2.gz ZZHFDTYLNHXWLM-QMMMGPOBSA-N 1 2 244.088 1.622 50 0 BDAALO O=C(NC1CC1)N[C@H]1CCC[C@H]1n1cc[nH+]c1 ZINC000072289175 343147029 /nfs/dbraw/zinc/14/70/29/343147029.db2.gz MNTOIPZONCHBKV-WDEREUQCSA-N 1 2 234.303 1.438 50 0 BDAALO CC(C)(C)OC(=O)C[NH2+]C1CCOCC1 ZINC000037473294 343346279 /nfs/dbraw/zinc/34/62/79/343346279.db2.gz PCTWYKCKMPGYQB-UHFFFAOYSA-N 1 2 215.293 1.097 50 0 BDAALO CC(C)CC[C@H](C)NC(=O)Cn1cc[nH+]c1 ZINC000096427115 343737178 /nfs/dbraw/zinc/73/71/78/343737178.db2.gz HKQIHIOIDCRRDQ-NSHDSACASA-N 1 2 223.320 1.824 50 0 BDAALO Cc1c[nH]c(CNC(=O)OC2CCC2)[nH+]1 ZINC000585134679 344147478 /nfs/dbraw/zinc/14/74/78/344147478.db2.gz GEFLOXSODQBWDH-UHFFFAOYSA-N 1 2 209.249 1.497 50 0 BDAALO COC(=O)[C@H]1[NH2+]CCC[C@@H]1c1ccccc1 ZINC000072233183 344518658 /nfs/dbraw/zinc/51/86/58/344518658.db2.gz CZHBNOMJPQYJFW-NEPJUHHUSA-N 1 2 219.284 1.695 50 0 BDAALO Cc1cccc(C(=O)NCCn2cc[nH+]c2)n1 ZINC000048343412 179017575 /nfs/dbraw/zinc/01/75/75/179017575.db2.gz UMWRVTYOXRRMKZ-UHFFFAOYSA-N 1 2 230.271 1.017 50 0 BDAALO Cc1[nH]c2ccc(N3C(=O)CCC3=O)cc2[nH+]1 ZINC000013111178 180093447 /nfs/dbraw/zinc/09/34/47/180093447.db2.gz FQCVBCKSINXFKS-UHFFFAOYSA-N 1 2 229.239 1.525 50 0 BDAALO CC(=O)Nc1ccc2c(c1)[nH+]c(C)n2C ZINC000000196211 188158827 /nfs/dbraw/zinc/15/88/27/188158827.db2.gz ROWOUMLFWLMDRS-UHFFFAOYSA-N 1 2 203.245 1.840 50 0 BDAALO CC(=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000032774189 188181662 /nfs/dbraw/zinc/18/16/62/188181662.db2.gz GHWOPOKXTBUQPP-UHFFFAOYSA-N 1 2 224.329 1.412 50 0 BDAALO COC(=O)Cc1[nH+]ccn1Cc1ccccc1 ZINC000016677944 355889235 /nfs/dbraw/zinc/88/92/35/355889235.db2.gz QYPRBXOEZZBFRI-UHFFFAOYSA-N 1 2 230.267 1.647 50 0 BDAALO C[C@@H](OCC1CC1)C(=O)Nc1ccc(N)[nH+]c1 ZINC000170048231 361383870 /nfs/dbraw/zinc/38/38/70/361383870.db2.gz FFTYCGCRJZLRFJ-MRVPVSSYSA-N 1 2 235.287 1.417 50 0 BDAALO O=C(OC1CCC1)N1CC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000404306844 369426895 /nfs/dbraw/zinc/42/68/95/369426895.db2.gz IMHLEGRTSSUIBZ-SECBINFHSA-N 1 2 235.287 1.888 50 0 BDAALO CCC12CN3CC(C)(C[N@H+](C1)C3(C)C)[C@@H]2O ZINC000019330064 371130525 /nfs/dbraw/zinc/13/05/25/371130525.db2.gz KPSBBBGVKLNVPT-PKSQDBQZSA-N 1 2 224.348 1.131 50 0 biogenic BDAALO CCC12CN3CC(C)(C[N@@H+](C1)C3(C)C)[C@@H]2O ZINC000019330064 371130530 /nfs/dbraw/zinc/13/05/30/371130530.db2.gz KPSBBBGVKLNVPT-PKSQDBQZSA-N 1 2 224.348 1.131 50 0 biogenic BDAALO COc1cc(C[NH+]2CCOCC2)ccc1O ZINC000019633326 371179431 /nfs/dbraw/zinc/17/94/31/371179431.db2.gz LQPYUEFSYJQQPL-UHFFFAOYSA-N 1 2 223.272 1.233 50 0 BDAALO O=C(NC1=[NH+]CCS1)C1CCCCC1 ZINC000006087717 182093162 /nfs/dbraw/zinc/09/31/62/182093162.db2.gz CPGJCOKLIMIVBU-UHFFFAOYSA-N 1 2 212.318 1.786 50 0 BDAALO C[C@H](CNC(=O)C1CCCC1)[NH+]1CCOCC1 ZINC000040509919 373377514 /nfs/dbraw/zinc/37/75/14/373377514.db2.gz LRRFIPHIDRLQIN-LLVKDONJSA-N 1 2 240.347 1.014 50 0 BDAALO O=C(NCCNc1cccc[nH+]1)NC1CCCC1 ZINC000031053929 182188422 /nfs/dbraw/zinc/18/84/22/182188422.db2.gz QDGMJYONDZADAG-UHFFFAOYSA-N 1 2 248.330 1.735 50 0 BDAALO Cc1occc1C(=O)NCCn1cc[nH+]c1 ZINC000041979560 374233373 /nfs/dbraw/zinc/23/33/73/374233373.db2.gz PCMQMTKLHYWTEE-UHFFFAOYSA-N 1 2 219.244 1.215 50 0 BDAALO CN(C)c1ccc(-c2cnn(CCO)c2)c[nH+]1 ZINC000426578732 206052908 /nfs/dbraw/zinc/05/29/08/206052908.db2.gz ORWUASUUEMSLCT-UHFFFAOYSA-N 1 2 232.287 1.003 50 0 BDAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)c1ccsc1 ZINC000065463150 182342291 /nfs/dbraw/zinc/34/22/91/182342291.db2.gz RUWCLKAJVUVKIO-JTQLQIEISA-N 1 2 247.323 1.689 50 0 BDAALO O=c1[nH]c(C[NH+]2CCCCC2)nc2ccccc21 ZINC000019230010 182970435 /nfs/dbraw/zinc/97/04/35/182970435.db2.gz VKGCRVIULOTJLV-UHFFFAOYSA-N 1 2 243.310 1.909 50 0 BDAALO OC1CC[NH+](Cc2cc(-c3ccco3)on2)CC1 ZINC000032758507 183028210 /nfs/dbraw/zinc/02/82/10/183028210.db2.gz IUMPIHDHOYNRJV-UHFFFAOYSA-N 1 2 248.282 1.891 50 0 BDAALO OCC[NH+](Cc1ccccn1)Cc1ccccn1 ZINC000005224930 183070772 /nfs/dbraw/zinc/07/07/72/183070772.db2.gz DUFCPZLMEULRED-UHFFFAOYSA-N 1 2 243.310 1.471 50 0 BDAALO CCCNC(=O)C[N@H+](C)Cc1ccc(C)o1 ZINC000042978281 169218589 /nfs/dbraw/zinc/21/85/89/169218589.db2.gz PSILGPWULLMUCC-UHFFFAOYSA-N 1 2 224.304 1.546 50 0 BDAALO CCCNC(=O)C[N@@H+](C)Cc1ccc(C)o1 ZINC000042978281 169218590 /nfs/dbraw/zinc/21/85/90/169218590.db2.gz PSILGPWULLMUCC-UHFFFAOYSA-N 1 2 224.304 1.546 50 0 BDAALO c1c[nH+]c(CNc2cccc3c2OCCO3)[nH]1 ZINC000080207307 183358700 /nfs/dbraw/zinc/35/87/00/183358700.db2.gz VAIYIHBHPZZNBY-UHFFFAOYSA-N 1 2 231.255 1.793 50 0 BDAALO Nc1c2[nH+]ccn2ccc1Br ZINC000089202607 383943281 /nfs/dbraw/zinc/94/32/81/383943281.db2.gz YYZDRTPQVBZADT-UHFFFAOYSA-N 1 2 212.050 1.679 50 0 BDAALO Cn1ccnc1C[NH+]1CC(c2ccccn2)C1 ZINC000072159313 384197881 /nfs/dbraw/zinc/19/78/81/384197881.db2.gz DTOMRTIZOATYPG-UHFFFAOYSA-N 1 2 228.299 1.415 50 0 BDAALO Cn1cc[nH+]c1CN1CC(c2ccccn2)C1 ZINC000072159313 384197886 /nfs/dbraw/zinc/19/78/86/384197886.db2.gz DTOMRTIZOATYPG-UHFFFAOYSA-N 1 2 228.299 1.415 50 0 BDAALO Cc1nsc(C)c1C[N@@H+](CC(N)=O)C(C)C ZINC000408518947 384273724 /nfs/dbraw/zinc/27/37/24/384273724.db2.gz MIPRJCKPHMRKEQ-UHFFFAOYSA-N 1 2 241.360 1.456 50 0 BDAALO Cc1nsc(C)c1C[N@H+](CC(N)=O)C(C)C ZINC000408518947 384273729 /nfs/dbraw/zinc/27/37/29/384273729.db2.gz MIPRJCKPHMRKEQ-UHFFFAOYSA-N 1 2 241.360 1.456 50 0 BDAALO O=C(C1CC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000032721390 384366333 /nfs/dbraw/zinc/36/63/33/384366333.db2.gz MFONDRWPCKKFML-UHFFFAOYSA-N 1 2 245.326 1.136 50 0 BDAALO Cc1ccc(C(=O)NCCc2c[nH+]cn2C)n1C ZINC000097098012 384331496 /nfs/dbraw/zinc/33/14/96/384331496.db2.gz JBBGEGAUTZAQIE-UHFFFAOYSA-N 1 2 246.314 1.040 50 0 BDAALO C[C@@H](C(N)=O)[N@@H+]1CCOC2(C1)CCCCCC2 ZINC000119580903 384733504 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249.314 1.213 50 0 BDAALO Cn1cc[nH+]c1CCNC(=O)C[C@@H]1CC1(F)F ZINC000534576771 323153703 /nfs/dbraw/zinc/15/37/03/323153703.db2.gz PWWQRHWJLLQFPV-MRVPVSSYSA-N 1 2 243.257 1.124 50 0 BDAALO COCC[C@H]1C[N@H+](Cc2ccoc2)CCO1 ZINC000670461894 487516512 /nfs/dbraw/zinc/51/65/12/487516512.db2.gz IMRWDWYBBPTTTC-LBPRGKRZSA-N 1 2 225.288 1.517 50 0 BDAALO COCC[C@H]1C[N@@H+](Cc2ccoc2)CCO1 ZINC000670461894 487516516 /nfs/dbraw/zinc/51/65/16/487516516.db2.gz IMRWDWYBBPTTTC-LBPRGKRZSA-N 1 2 225.288 1.517 50 0 BDAALO CCCn1cnnc1C[N@H+](C)CCC(C)(C)O ZINC000670469698 487524015 /nfs/dbraw/zinc/52/40/15/487524015.db2.gz AXCKWSYDVFWDFO-UHFFFAOYSA-N 1 2 240.351 1.281 50 0 BDAALO CCCn1cnnc1C[N@@H+](C)CCC(C)(C)O ZINC000670469698 487524018 /nfs/dbraw/zinc/52/40/18/487524018.db2.gz AXCKWSYDVFWDFO-UHFFFAOYSA-N 1 2 240.351 1.281 50 0 BDAALO CC(C)C(=O)Nc1ccc[nH+]c1N(C)C ZINC000047976196 490041188 /nfs/dbraw/zinc/04/11/88/490041188.db2.gz JLJCJULFGRHPDN-UHFFFAOYSA-N 1 2 207.277 1.742 50 0 BDAALO C/C=C\CN1CC[NH+](Cc2ccco2)CC1 ZINC000103339174 592579307 /nfs/dbraw/zinc/57/93/07/592579307.db2.gz YXZZFFNXWYZNGV-IHWYPQMZSA-N 1 2 220.316 1.973 50 0 BDAALO C=CC(=O)N1CCCN(c2cccc[nH+]2)CC1 ZINC000888098768 635375952 /nfs/dbraw/zinc/37/59/52/635375952.db2.gz MNYBQDWQELBJRW-UHFFFAOYSA-N 1 2 231.299 1.306 50 0 BDAALO NNc1nc(-c2ccc3c(c2)OCO3)cc[nH+]1 ZINC000072417400 398180223 /nfs/dbraw/zinc/18/02/23/398180223.db2.gz KIAOTMHMGZWUGY-UHFFFAOYSA-N 1 2 230.227 1.158 50 0 BDAALO CC[C@H]1c2[nH+]ccn2CCCN1C(=O)COC ZINC000253412271 398280540 /nfs/dbraw/zinc/28/05/40/398280540.db2.gz QKXJUQOAPWXCEA-JTQLQIEISA-N 1 2 237.303 1.213 50 0 BDAALO C[C@H](C(=O)Nc1nccs1)[NH+]1CCCC1 ZINC000010495428 342836747 /nfs/dbraw/zinc/83/67/47/342836747.db2.gz JMNVLRKNMIMETM-MRVPVSSYSA-N 1 2 225.317 1.566 50 0 BDAALO Nc1n[nH]c(SCc2cn3ccccc3[nH+]2)n1 ZINC000013228203 342865026 /nfs/dbraw/zinc/86/50/26/342865026.db2.gz APYWFFUBCVTRFL-UHFFFAOYSA-N 1 2 246.299 1.327 50 0 BDAALO CN(c1[nH+]cnc2c1cnn2C)C1CCCC1 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/nfs/dbraw/zinc/11/08/77/171110877.db2.gz ATKXBYDWVGRQBY-CMPLNLGQSA-N 1 2 224.304 1.982 50 0 BDAALO CC[C@H](C)OCC(=O)Nc1c[nH+]ccc1OC ZINC000095433611 171354275 /nfs/dbraw/zinc/35/42/75/171354275.db2.gz HYIKPLFLGKEEHN-VIFPVBQESA-N 1 2 238.287 1.844 50 0 BDAALO CCCc1c[nH+]c(C)nc1NCCn1cncn1 ZINC000534672324 412369311 /nfs/dbraw/zinc/36/93/11/412369311.db2.gz HTAMYWWZSILGFJ-UHFFFAOYSA-N 1 2 246.318 1.441 50 0 BDAALO COC(=O)C[C@H]1CCN(c2nc[nH+]c(C)c2C)C1 ZINC000095355848 173637688 /nfs/dbraw/zinc/63/76/88/173637688.db2.gz GBJZHEFXPCXOPY-LLVKDONJSA-N 1 2 249.314 1.483 50 0 BDAALO COCC1CC[NH+](Cn2cc(Cl)cn2)CC1 ZINC000079002262 174121266 /nfs/dbraw/zinc/12/12/66/174121266.db2.gz IJJMBZJQRPLWRD-UHFFFAOYSA-N 1 2 243.738 1.852 50 0 BDAALO COCC[N@H+](C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000024360457 174280574 /nfs/dbraw/zinc/28/05/74/174280574.db2.gz LRKSEIXUUNTREF-UHFFFAOYSA-N 1 2 247.298 1.001 50 0 BDAALO COCC[N@@H+](C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000024360457 174280577 /nfs/dbraw/zinc/28/05/77/174280577.db2.gz LRKSEIXUUNTREF-UHFFFAOYSA-N 1 2 247.298 1.001 50 0 BDAALO COc1cccc(C[NH+]2CCOCC2)c1 ZINC000019634575 175259127 /nfs/dbraw/zinc/25/91/27/175259127.db2.gz WCXWADPQMJMHPR-UHFFFAOYSA-N 1 2 207.273 1.527 50 0 BDAALO C[C@@H](C(=O)NCc1ccccc1)[NH+]1CCOCC1 ZINC000033040193 175616335 /nfs/dbraw/zinc/61/63/35/175616335.db2.gz AYMBFWRNPKETAW-LBPRGKRZSA-N 1 2 248.326 1.024 50 0 BDAALO C[C@@H](c1ccccc1F)[N@H+](CC(N)=O)C1CC1 ZINC000049237343 176025134 /nfs/dbraw/zinc/02/51/34/176025134.db2.gz TWIYLNNXCBMSRF-VIFPVBQESA-N 1 2 236.290 1.836 50 0 BDAALO C[C@@H](c1ccccc1F)[N@@H+](CC(N)=O)C1CC1 ZINC000049237343 176025135 /nfs/dbraw/zinc/02/51/35/176025135.db2.gz TWIYLNNXCBMSRF-VIFPVBQESA-N 1 2 236.290 1.836 50 0 BDAALO C[C@H]1C[N@H+](Cc2c[nH]cn2)CCC1(F)F ZINC000289772770 177260263 /nfs/dbraw/zinc/26/02/63/177260263.db2.gz LISGVILWWVUZNE-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[N@@H+](Cc2c[nH]cn2)CCC1(F)F ZINC000289772770 177260264 /nfs/dbraw/zinc/26/02/64/177260264.db2.gz LISGVILWWVUZNE-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[N@H+](Cc2cnc[nH]2)CCC1(F)F ZINC000289772770 177260266 /nfs/dbraw/zinc/26/02/66/177260266.db2.gz LISGVILWWVUZNE-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[N@@H+](Cc2cnc[nH]2)CCC1(F)F ZINC000289772770 177260268 /nfs/dbraw/zinc/26/02/68/177260268.db2.gz LISGVILWWVUZNE-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO CCOCCC(=O)NCc1[nH+]ccn1C(C)C ZINC000534650532 323157480 /nfs/dbraw/zinc/15/74/80/323157480.db2.gz BBXXSOIHHIFNLB-UHFFFAOYSA-N 1 2 239.319 1.507 50 0 BDAALO CCOC(=O)Cn1c2ccccc2n(C)c1=[NH2+] ZINC000020123539 520916787 /nfs/dbraw/zinc/91/67/87/520916787.db2.gz VNDYPEIXELSLRH-UHFFFAOYSA-N 1 2 233.271 1.022 50 0 BDAALO CCc1noc(C)c1C(=O)NCCc1c[nH+]c[nH]1 ZINC000078723432 522829071 /nfs/dbraw/zinc/82/90/71/522829071.db2.gz NWBPJFNIKZUWCE-UHFFFAOYSA-N 1 2 248.286 1.241 50 0 BDAALO CCc1noc(C)c1C(=O)NCCc1c[nH]c[nH+]1 ZINC000078723432 522829083 /nfs/dbraw/zinc/82/90/83/522829083.db2.gz NWBPJFNIKZUWCE-UHFFFAOYSA-N 1 2 248.286 1.241 50 0 BDAALO C[C@@H]1CCC[N@H+](Cn2nc3ccccn3c2=O)C1 ZINC000009724899 582535000 /nfs/dbraw/zinc/53/50/00/582535000.db2.gz OHZAHZXGZZFVOX-LLVKDONJSA-N 1 2 246.314 1.185 50 0 BDAALO C[C@@H]1CCC[N@@H+](Cn2nc3ccccn3c2=O)C1 ZINC000009724899 582535003 /nfs/dbraw/zinc/53/50/03/582535003.db2.gz OHZAHZXGZZFVOX-LLVKDONJSA-N 1 2 246.314 1.185 50 0 BDAALO C=CC(=O)N1CCc2c([nH+]c(C(C)C)n2C)C1 ZINC000848979043 588422840 /nfs/dbraw/zinc/42/28/40/588422840.db2.gz JLPZXSQUEUYWOR-UHFFFAOYSA-N 1 2 233.315 1.614 50 0 BDAALO Cc1cc(CSc2nc(N)cc(C)[nH+]2)no1 ZINC000007372397 178108852 /nfs/dbraw/zinc/10/88/52/178108852.db2.gz FAOJATPECYMFOR-UHFFFAOYSA-N 1 2 236.300 1.956 50 0 BDAALO C[C@@]1(C(N)=O)CCCC[N@@H+]1Cc1cncs1 ZINC000097113961 398238072 /nfs/dbraw/zinc/23/80/72/398238072.db2.gz UDLFTESFWXPEFB-NSHDSACASA-N 1 2 239.344 1.373 50 0 BDAALO C[C@@]1(C(N)=O)CCCC[N@H+]1Cc1cncs1 ZINC000097113961 398238073 /nfs/dbraw/zinc/23/80/73/398238073.db2.gz UDLFTESFWXPEFB-NSHDSACASA-N 1 2 239.344 1.373 50 0 BDAALO Cc1[nH+]c[nH]c1I ZINC000004352766 342747082 /nfs/dbraw/zinc/74/70/82/342747082.db2.gz YKQGANWRJDKVAD-UHFFFAOYSA-N 1 2 208.002 1.323 50 0 BDAALO CC(C)(C)CC(=O)NCCn1cc[nH+]c1 ZINC000041979388 361897860 /nfs/dbraw/zinc/89/78/60/361897860.db2.gz OHLJMGGLNIHURB-UHFFFAOYSA-N 1 2 209.293 1.436 50 0 BDAALO COC(=O)c1ccccc1Cn1cc[nH+]c1 ZINC000013281818 342865005 /nfs/dbraw/zinc/86/50/05/342865005.db2.gz PPZWKIPVZZHMIQ-UHFFFAOYSA-N 1 2 216.240 1.718 50 0 BDAALO Cc1noc([C@H](C)N2CCn3cc[nH+]c3C2)n1 ZINC000097201187 398319664 /nfs/dbraw/zinc/31/96/64/398319664.db2.gz FUJOZAIMDCLLAY-QMMMGPOBSA-N 1 2 233.275 1.151 50 0 BDAALO Cc1[nH+]c(N)ccc1I ZINC000018271218 342936327 /nfs/dbraw/zinc/93/63/27/342936327.db2.gz AFMNJDHAAFAELF-UHFFFAOYSA-N 1 2 234.040 1.577 50 0 BDAALO CC[NH+](CC)CN1c2ccccc2C(=O)C1=O ZINC000019798418 342958295 /nfs/dbraw/zinc/95/82/95/342958295.db2.gz QMQBCPBUOZQQAY-UHFFFAOYSA-N 1 2 232.283 1.515 50 0 BDAALO CC(C)c1[nH+]ccn1-c1ccc(N)cn1 ZINC000019972511 342965632 /nfs/dbraw/zinc/96/56/32/342965632.db2.gz TYRTZKHJPINMJR-UHFFFAOYSA-N 1 2 202.261 1.973 50 0 BDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)C1CCCC1 ZINC000042511563 362004977 /nfs/dbraw/zinc/00/49/77/362004977.db2.gz ICFBMZAODVXRGJ-JTQLQIEISA-N 1 2 221.304 1.578 50 0 BDAALO Nc1nc(NCCO)cc(-c2cccs2)[nH+]1 ZINC000028363073 343129042 /nfs/dbraw/zinc/12/90/42/343129042.db2.gz PSVGHGHVBRZNKQ-UHFFFAOYSA-N 1 2 236.300 1.192 50 0 BDAALO Cc1ccsc1CN1CC[NH+](CCO)CC1 ZINC000019606903 343271401 /nfs/dbraw/zinc/27/14/01/343271401.db2.gz CMTNWTDDQNGNDX-UHFFFAOYSA-N 1 2 240.372 1.166 50 0 BDAALO COC(=O)[C@@H]([NH3+])c1ccccc1C(F)(F)F ZINC000037459799 343345947 /nfs/dbraw/zinc/34/59/47/343345947.db2.gz DEKGFKIMYNPOMH-QMMMGPOBSA-N 1 2 233.189 1.878 50 0 biogenic BDAALO COC(=O)[C@H]([NH3+])c1ccc(F)cc1F ZINC000037459778 343345967 /nfs/dbraw/zinc/34/59/67/343345967.db2.gz CGRHYXPEKOXTLE-MRVPVSSYSA-N 1 2 201.172 1.138 50 0 BDAALO Cc1ccc(C[N@H+]2CCN(C)[C@H](CCO)C2)o1 ZINC000039413500 343390105 /nfs/dbraw/zinc/39/01/05/343390105.db2.gz YYMGKCIHRLHNCI-GFCCVEGCSA-N 1 2 238.331 1.086 50 0 BDAALO Cc1ccc(C[N@@H+]2CCN(C)[C@H](CCO)C2)o1 ZINC000039413500 343390108 /nfs/dbraw/zinc/39/01/08/343390108.db2.gz YYMGKCIHRLHNCI-GFCCVEGCSA-N 1 2 238.331 1.086 50 0 BDAALO Nc1cccc(-c2n[nH]c(Cn3cc[nH+]c3)n2)c1 ZINC000040176259 343397780 /nfs/dbraw/zinc/39/77/80/343397780.db2.gz YFYIHMNYTZYZOC-UHFFFAOYSA-N 1 2 240.270 1.299 50 0 BDAALO Fc1cnc(Nc2[nH]cc(C3CC3)[nH+]2)nc1 ZINC000585135015 344148167 /nfs/dbraw/zinc/14/81/67/344148167.db2.gz UJPBLVJEHNUFHR-UHFFFAOYSA-N 1 2 219.223 1.960 50 0 BDAALO CCCC[C@@H](Nc1nc[nH+]c(C)c1C)C(N)=O ZINC000091779601 344284439 /nfs/dbraw/zinc/28/44/39/344284439.db2.gz LTHSDQOPZRPOQL-SNVBAGLBSA-N 1 2 236.319 1.549 50 0 BDAALO Cc1scc(C(=O)N2CC[NH+](C)CC2)c1C ZINC000016604424 347195845 /nfs/dbraw/zinc/19/58/45/347195845.db2.gz ZNSVFRVCBTUVFR-UHFFFAOYSA-N 1 2 238.356 1.753 50 0 BDAALO Cc1ccc[nH+]c1C[C@H](C)n1cnnc1 ZINC000065387554 179386417 /nfs/dbraw/zinc/38/64/17/179386417.db2.gz ODJHVKXFTWYNLU-JTQLQIEISA-N 1 2 202.261 1.785 50 0 BDAALO CN(C)c1cc(N2CCSCC2)nc[nH+]1 ZINC000390830145 350131086 /nfs/dbraw/zinc/13/10/86/350131086.db2.gz JCFCHNJXLDEYQM-UHFFFAOYSA-N 1 2 224.333 1.096 50 0 BDAALO CN(C)c1cc(N2CCSCC2)[nH+]cn1 ZINC000390830145 350131087 /nfs/dbraw/zinc/13/10/87/350131087.db2.gz JCFCHNJXLDEYQM-UHFFFAOYSA-N 1 2 224.333 1.096 50 0 BDAALO C[C@H]1CN(c2cc(N(C)C)[nH+]cn2)C[C@H](C)O1 ZINC000390830252 350131093 /nfs/dbraw/zinc/13/10/93/350131093.db2.gz JSFMWPABLOKHIM-UWVGGRQHSA-N 1 2 236.319 1.156 50 0 BDAALO C[C@H]1CN(c2cc(N(C)C)nc[nH+]2)C[C@H](C)O1 ZINC000390830252 350131096 /nfs/dbraw/zinc/13/10/96/350131096.db2.gz JSFMWPABLOKHIM-UWVGGRQHSA-N 1 2 236.319 1.156 50 0 BDAALO C[N@@H+]1C[C@@](C)(O)C(=O)C[C@@H]1/C=C/c1ccccc1 ZINC000016948495 362959493 /nfs/dbraw/zinc/95/94/93/362959493.db2.gz DHFSZVAQOILKKU-QJXJPNQISA-N 1 2 245.322 1.724 50 0 BDAALO C[N@H+]1C[C@@](C)(O)C(=O)C[C@@H]1/C=C/c1ccccc1 ZINC000016948495 362959498 /nfs/dbraw/zinc/95/94/98/362959498.db2.gz DHFSZVAQOILKKU-QJXJPNQISA-N 1 2 245.322 1.724 50 0 BDAALO Cc1[nH+]c2ccccc2n1[C@H]1COC[C@@H]1O ZINC000304238335 350780214 /nfs/dbraw/zinc/78/02/14/350780214.db2.gz NAUUTOLWKAZEHG-RYUDHWBXSA-N 1 2 218.256 1.277 50 0 BDAALO C[C@H]1C[C@H]1c1ccc(C[N@H+](CC(N)=O)C2CC2)o1 ZINC000042145780 351983665 /nfs/dbraw/zinc/98/36/65/351983665.db2.gz CCZGWLFBWUANAT-JOYOIKCWSA-N 1 2 248.326 1.853 50 0 BDAALO C[C@H]1C[C@H]1c1ccc(C[N@@H+](CC(N)=O)C2CC2)o1 ZINC000042145780 351983669 /nfs/dbraw/zinc/98/36/69/351983669.db2.gz CCZGWLFBWUANAT-JOYOIKCWSA-N 1 2 248.326 1.853 50 0 BDAALO FC(F)(F)c1nc([C@H]2CCCC[NH2+]2)no1 ZINC000019686628 188281995 /nfs/dbraw/zinc/28/19/95/188281995.db2.gz OKEPUQISVKVXHR-RXMQYKEDSA-N 1 2 221.182 1.903 50 0 BDAALO Cn1cc[nH+]c1CCNC(=O)Nc1ccccc1 ZINC000058160997 188301130 /nfs/dbraw/zinc/30/11/30/188301130.db2.gz RZCIQTWWCHDUGD-UHFFFAOYSA-N 1 2 244.298 1.784 50 0 BDAALO CC(C)N1CC[C@@H]([NH2+][C@H](C)c2ncc[nH]2)C1=O ZINC000225634635 188358378 /nfs/dbraw/zinc/35/83/78/188358378.db2.gz JMDGKLUQNKUBDU-NXEZZACHSA-N 1 2 236.319 1.070 50 0 BDAALO CN(Cc1[nH+]ccn1C)C(=O)c1ccccc1O ZINC000032903968 354596605 /nfs/dbraw/zinc/59/66/05/354596605.db2.gz GABLDIRHFFWTNW-UHFFFAOYSA-N 1 2 245.282 1.398 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)Nc1ccncc1 ZINC000047028552 355318091 /nfs/dbraw/zinc/31/80/91/355318091.db2.gz JIVOOAAZTXQDSV-SNVBAGLBSA-N 1 2 245.286 1.488 50 0 BDAALO NC(=[NH2+])Nc1nc2cc(Cl)ccc2o1 ZINC000019866323 181190637 /nfs/dbraw/zinc/19/06/37/181190637.db2.gz GBKJNSTZJIUTER-UHFFFAOYSA-N 1 2 210.624 1.787 50 0 biogenic BDAALO CC(C)N(C)c1[nH+]cnc2c1cnn2C ZINC000001577349 356974013 /nfs/dbraw/zinc/97/40/13/356974013.db2.gz ACQZDWVVKAKBAO-UHFFFAOYSA-N 1 2 205.265 1.208 50 0 BDAALO O=C(Cc1cccs1)N1CCc2[nH]c[nH+]c2C1 ZINC000065164073 182051382 /nfs/dbraw/zinc/05/13/82/182051382.db2.gz OKVCGAMUYCOSHM-UHFFFAOYSA-N 1 2 247.323 1.599 50 0 BDAALO O=C(Cc1cccs1)N1CCc2[nH+]c[nH]c2C1 ZINC000065164073 182051383 /nfs/dbraw/zinc/05/13/83/182051383.db2.gz OKVCGAMUYCOSHM-UHFFFAOYSA-N 1 2 247.323 1.599 50 0 BDAALO CC[C@@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000040493421 373330787 /nfs/dbraw/zinc/33/07/87/373330787.db2.gz JYJNBWPINSJMLA-SNVBAGLBSA-N 1 2 244.298 1.796 50 0 BDAALO CC(C)CC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000040510864 373408163 /nfs/dbraw/zinc/40/81/63/373408163.db2.gz KZWUWQFJAAYGGT-UHFFFAOYSA-N 1 2 235.331 1.810 50 0 BDAALO Cc1ccn2cc(CNC(=O)[C@@H]3C[C@@H]3C)[nH+]c2c1 ZINC000040556297 373497245 /nfs/dbraw/zinc/49/72/45/373497245.db2.gz GIDYMTKZOFGAGH-CMPLNLGQSA-N 1 2 243.310 1.915 50 0 BDAALO O=C(NCCCn1cc[nH+]c1)c1cccs1 ZINC000013284734 182178508 /nfs/dbraw/zinc/17/85/08/182178508.db2.gz QHFGJEMEDDBUEO-UHFFFAOYSA-N 1 2 235.312 1.765 50 0 BDAALO CCn1cc[nH+]c1CN1CC(n2cc(C)cn2)C1 ZINC000071876853 374319537 /nfs/dbraw/zinc/31/95/37/374319537.db2.gz FJYYBTPELGEYON-UHFFFAOYSA-N 1 2 245.330 1.465 50 0 BDAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)[C@H]1CC=CCC1 ZINC000097197805 182313231 /nfs/dbraw/zinc/31/32/31/182313231.db2.gz PZPSVHPFVUEDFR-NWDGAFQWSA-N 1 2 245.326 1.670 50 0 BDAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)c1ccncc1 ZINC000097197363 182342093 /nfs/dbraw/zinc/34/20/93/182342093.db2.gz VMKJHQRXTMTKGK-NSHDSACASA-N 1 2 242.282 1.023 50 0 BDAALO OCC[N@@H+]1CCOC[C@H]1c1ccc(F)cc1 ZINC000336294691 183075617 /nfs/dbraw/zinc/07/56/17/183075617.db2.gz TXHQLPLKWBKHOG-LBPRGKRZSA-N 1 2 225.263 1.191 50 0 BDAALO OCC[N@H+]1CCOC[C@H]1c1ccc(F)cc1 ZINC000336294691 183075618 /nfs/dbraw/zinc/07/56/18/183075618.db2.gz TXHQLPLKWBKHOG-LBPRGKRZSA-N 1 2 225.263 1.191 50 0 BDAALO OC[C@H](CNc1cccc[nH+]1)Cc1ccccn1 ZINC000096455827 183138993 /nfs/dbraw/zinc/13/89/93/183138993.db2.gz SPBVDQIQABUXOF-LBPRGKRZSA-N 1 2 243.310 1.740 50 0 BDAALO OC[C@H]1CCCN1c1cc(N2CCCC2)[nH+]cn1 ZINC000069737133 183152239 /nfs/dbraw/zinc/15/22/39/183152239.db2.gz DVXMSFHXDSXGHW-LLVKDONJSA-N 1 2 248.330 1.038 50 0 BDAALO OC[C@H]1CCCN1c1cc(N2CCCC2)nc[nH+]1 ZINC000069737133 183152240 /nfs/dbraw/zinc/15/22/40/183152240.db2.gz DVXMSFHXDSXGHW-LLVKDONJSA-N 1 2 248.330 1.038 50 0 BDAALO OCc1cc(OCC(F)(F)F)cc[nH+]1 ZINC000040882735 183162023 /nfs/dbraw/zinc/16/20/23/183162023.db2.gz KALPHRBHKDXGQH-UHFFFAOYSA-N 1 2 207.151 1.515 50 0 BDAALO O[C@@H](Cn1cc[nH+]c1)c1ccc(F)cc1 ZINC000032905028 183185167 /nfs/dbraw/zinc/18/51/67/183185167.db2.gz NRDFBOYEUSTTCC-NSHDSACASA-N 1 2 206.220 1.756 50 0 BDAALO O[C@H](CNc1cccc[nH+]1)COCC1CC1 ZINC000071899540 183226381 /nfs/dbraw/zinc/22/63/81/183226381.db2.gz DPCRPASHOUVBEH-LLVKDONJSA-N 1 2 222.288 1.281 50 0 BDAALO O[C@H]1Cc2ccccc2[C@H]1[NH2+]Cc1ncc[nH]1 ZINC000067694216 183249519 /nfs/dbraw/zinc/24/95/19/183249519.db2.gz BCGUIZGPRXWFHQ-WCQYABFASA-N 1 2 229.283 1.158 50 0 BDAALO COC(=O)C(C)(C)[NH2+]Cc1ccccc1 ZINC000090225611 384034724 /nfs/dbraw/zinc/03/47/24/384034724.db2.gz KUNCAPUPQSDZCY-UHFFFAOYSA-N 1 2 207.273 1.728 50 0 biogenic BDAALO Cc1ccc(C(=O)NCCc2c[nH+]cn2C)s1 ZINC000097373319 384176133 /nfs/dbraw/zinc/17/61/33/384176133.db2.gz QBRZIUYUTHVNJK-UHFFFAOYSA-N 1 2 249.339 1.763 50 0 BDAALO c1ccc2c(c1)C[NH+]=C2N1CCOCC1 ZINC000004480556 384178227 /nfs/dbraw/zinc/17/82/27/384178227.db2.gz ATPJSVDZCUPTCS-UHFFFAOYSA-N 1 2 202.257 1.279 50 0 BDAALO CC(=O)N1CC[NH2+][C@@H](c2ccccc2F)C1 ZINC000072343995 384208078 /nfs/dbraw/zinc/20/80/78/384208078.db2.gz KKRRHAWZCKQGCT-GFCCVEGCSA-N 1 2 222.263 1.319 50 0 BDAALO CCc1nc(C[NH2+][C@H](C)[C@@H]2CCCO2)no1 ZINC000097111662 384374280 /nfs/dbraw/zinc/37/42/80/384374280.db2.gz VQAOHBIKWULRMU-BDAKNGLRSA-N 1 2 225.292 1.289 50 0 BDAALO c1snnc1C[N@@H+]1CCCSCC1 ZINC000097113620 384370129 /nfs/dbraw/zinc/37/01/29/384370129.db2.gz PJBLEPYLUCRUJW-UHFFFAOYSA-N 1 2 215.347 1.477 50 0 BDAALO c1snnc1C[N@H+]1CCCSCC1 ZINC000097113620 384370134 /nfs/dbraw/zinc/37/01/34/384370134.db2.gz PJBLEPYLUCRUJW-UHFFFAOYSA-N 1 2 215.347 1.477 50 0 BDAALO OC[C@@H]1COCC[N@@H+]1Cc1cccc(F)c1 ZINC000159242918 384417576 /nfs/dbraw/zinc/41/75/76/384417576.db2.gz BVOATZSBWXFPFN-GFCCVEGCSA-N 1 2 225.263 1.019 50 0 BDAALO OC[C@@H]1COCC[N@H+]1Cc1cccc(F)c1 ZINC000159242918 384417582 /nfs/dbraw/zinc/41/75/82/384417582.db2.gz BVOATZSBWXFPFN-GFCCVEGCSA-N 1 2 225.263 1.019 50 0 BDAALO CCS(=O)(=O)c1cccc(-c2c[nH]c[nH+]2)c1 ZINC000096163724 384440603 /nfs/dbraw/zinc/44/06/03/384440603.db2.gz OBCMLLYMQNMYAR-UHFFFAOYSA-N 1 2 236.296 1.870 50 0 BDAALO O=Cc1ccccc1OCCC[NH+]1CCOCC1 ZINC000019201454 384513806 /nfs/dbraw/zinc/51/38/06/384513806.db2.gz BDGADLKNLKXJNY-UHFFFAOYSA-N 1 2 249.310 1.600 50 0 BDAALO COC(=O)c1ccccc1-n1cc[nH+]c1 ZINC000097756927 384554736 /nfs/dbraw/zinc/55/47/36/384554736.db2.gz ZILNPUWFRKBRES-UHFFFAOYSA-N 1 2 202.213 1.659 50 0 BDAALO O=C1OCC[C@H]1[N@@H+]1CCc2sccc2C1 ZINC000028174228 384931111 /nfs/dbraw/zinc/93/11/11/384931111.db2.gz GUZXYDWVRNSTCG-SECBINFHSA-N 1 2 223.297 1.422 50 0 BDAALO O=C1OCC[C@H]1[N@H+]1CCc2sccc2C1 ZINC000028174228 384931121 /nfs/dbraw/zinc/93/11/21/384931121.db2.gz GUZXYDWVRNSTCG-SECBINFHSA-N 1 2 223.297 1.422 50 0 BDAALO O=S1(=O)C[C@H]([NH+]2CCCC2)c2ccccc21 ZINC000063598813 385232281 /nfs/dbraw/zinc/23/22/81/385232281.db2.gz HZENQEDQLWABHN-NSHDSACASA-N 1 2 237.324 1.611 50 0 BDAALO O=c1[nH]ccc2ccc(-n3cc[nH+]c3)cc21 ZINC000065396337 385306674 /nfs/dbraw/zinc/30/66/74/385306674.db2.gz QNXFHBPNBOHWDB-UHFFFAOYSA-N 1 2 211.224 1.714 50 0 BDAALO Cc1c[nH+]c(N(C)Cc2cc[nH]n2)nc1N(C)C ZINC000065427249 385309296 /nfs/dbraw/zinc/30/92/96/385309296.db2.gz BZUKBZQMBNUDPB-UHFFFAOYSA-N 1 2 246.318 1.211 50 0 BDAALO Cc1c[nH+]c(N(C)Cc2ccno2)nc1N(C)C ZINC000065428798 385309334 /nfs/dbraw/zinc/30/93/34/385309334.db2.gz BFEPEDKJBXBYNN-UHFFFAOYSA-N 1 2 247.302 1.475 50 0 BDAALO Cc1ccc(C(=O)NCCn2cc[nH+]c2)cc1F ZINC000041904565 385635007 /nfs/dbraw/zinc/63/50/07/385635007.db2.gz RMGQAAAHRACUNM-UHFFFAOYSA-N 1 2 247.273 1.761 50 0 BDAALO CC(C)[C@H](Nc1ncncn1)c1[nH+]ccn1C ZINC000219532396 385939804 /nfs/dbraw/zinc/93/98/04/385939804.db2.gz JQOQCHAQHPRWFH-VIFPVBQESA-N 1 2 232.291 1.414 50 0 BDAALO COC[C@@H]1[C@H](Nc2cc[nH+]c(C)n2)[C@@H]2CCO[C@H]12 ZINC000220071613 385955330 /nfs/dbraw/zinc/95/53/30/385955330.db2.gz RCMKZHIKAUIJBE-YGNMPJRFSA-N 1 2 249.314 1.247 50 0 BDAALO CCCCN(Cc1c[nH+]c(C)nc1N)C(C)=O ZINC000004529663 385955314 /nfs/dbraw/zinc/95/53/14/385955314.db2.gz ACWMLBVSMRJRRO-UHFFFAOYSA-N 1 2 236.319 1.516 50 0 BDAALO Cc1nc(C[NH2+]C(C)(C)C(=O)N(C)C)oc1C ZINC000079311404 385970283 /nfs/dbraw/zinc/97/02/83/385970283.db2.gz PYBDQYULLCJOIQ-UHFFFAOYSA-N 1 2 239.319 1.248 50 0 BDAALO C1=CN2CC[N@@H+]3C=CC=C4C=CC(=C1)[C@H]2[C@@H]43 ZINC000035074913 387006504 /nfs/dbraw/zinc/00/65/04/387006504.db2.gz ORDFWGAFOGXGRA-OKILXGFUSA-N 1 2 210.280 1.818 50 0 BDAALO C1=CN2CC[N@H+]3C=CC=C4C=CC(=C1)[C@H]2[C@@H]43 ZINC000035074913 387006505 /nfs/dbraw/zinc/00/65/05/387006505.db2.gz ORDFWGAFOGXGRA-OKILXGFUSA-N 1 2 210.280 1.818 50 0 BDAALO C1=CN2CC[N@@H+]3C=CC=C4C=CC(=C1)[C@@H]2[C@H]43 ZINC000035074913 387006507 /nfs/dbraw/zinc/00/65/07/387006507.db2.gz ORDFWGAFOGXGRA-OKILXGFUSA-N 1 2 210.280 1.818 50 0 BDAALO C1=CN2CC[N@H+]3C=CC=C4C=CC(=C1)[C@@H]2[C@H]43 ZINC000035074913 387006509 /nfs/dbraw/zinc/00/65/09/387006509.db2.gz ORDFWGAFOGXGRA-OKILXGFUSA-N 1 2 210.280 1.818 50 0 BDAALO CN(Cc1[nH+]ccn1C)C(=O)NC(C)(C)C ZINC000095385707 387227486 /nfs/dbraw/zinc/22/74/86/387227486.db2.gz UPKYEIXTAOMORR-UHFFFAOYSA-N 1 2 224.308 1.360 50 0 BDAALO C[NH+](C)CCS(=O)(=O)Cc1ccccc1 ZINC000001711474 387239714 /nfs/dbraw/zinc/23/97/14/387239714.db2.gz LLILNZAPLWCDPO-UHFFFAOYSA-N 1 2 227.329 1.163 50 0 BDAALO CCCc1[nH+]ccn1-c1cnc(N)cn1 ZINC000065371463 388259689 /nfs/dbraw/zinc/25/96/89/388259689.db2.gz SQWIYCDVPGYSFN-UHFFFAOYSA-N 1 2 203.249 1.197 50 0 BDAALO CCSCC[NH2+][C@H](C(=O)OC)C1CC1 ZINC000170607220 388245493 /nfs/dbraw/zinc/24/54/93/388245493.db2.gz ZFHDKFFSFNIQJT-VIFPVBQESA-N 1 2 217.334 1.281 50 0 BDAALO Cn1cc([C@H]2CCC[N@@H+]2Cc2nccn2C)cn1 ZINC000069873348 388428131 /nfs/dbraw/zinc/42/81/31/388428131.db2.gz FLDULTXUBXCNDI-GFCCVEGCSA-N 1 2 245.330 1.491 50 0 BDAALO Cn1cc([C@H]2CCC[N@H+]2Cc2nccn2C)cn1 ZINC000069873348 388428134 /nfs/dbraw/zinc/42/81/34/388428134.db2.gz FLDULTXUBXCNDI-GFCCVEGCSA-N 1 2 245.330 1.491 50 0 BDAALO CCN(C[C@@H](C)C(=O)OC)c1cc(C)[nH+]cn1 ZINC000095971888 388797056 /nfs/dbraw/zinc/79/70/56/388797056.db2.gz RJSKTHOJMJWVRR-SECBINFHSA-N 1 2 237.303 1.420 50 0 BDAALO COC(=O)C[NH2+][C@H](C)[C@H](C)c1ccccc1 ZINC000097048974 388831531 /nfs/dbraw/zinc/83/15/31/388831531.db2.gz ARTKWCPLJQVDMM-WDEREUQCSA-N 1 2 221.300 1.941 50 0 BDAALO CC(C)c1nnc(NCCn2cc[nH+]c2)s1 ZINC000097115212 388833348 /nfs/dbraw/zinc/83/33/48/388833348.db2.gz KRXIWFBQWPCRDO-UHFFFAOYSA-N 1 2 237.332 1.970 50 0 BDAALO CCC1(O)CN(c2nc(C)[nH+]c(C)c2C)C1 ZINC000225713259 388841519 /nfs/dbraw/zinc/84/15/19/388841519.db2.gz YAGWUBLQEGQTSB-UHFFFAOYSA-N 1 2 221.304 1.363 50 0 BDAALO OCc1cc[nH+]c(N2CCSCC2)c1 ZINC000012370430 132321074 /nfs/dbraw/zinc/32/10/74/132321074.db2.gz KDJBEJVGUFHDPW-UHFFFAOYSA-N 1 2 210.302 1.127 50 0 BDAALO c1cn(-c2cc(N3CCCCC3)ncn2)c[nH+]1 ZINC000039077428 132346489 /nfs/dbraw/zinc/34/64/89/132346489.db2.gz XZCZFFPLNZCGKC-UHFFFAOYSA-N 1 2 229.287 1.653 50 0 BDAALO CC(=O)NCc1cc[nH+]c(N2CCC[C@H](C)C2)c1 ZINC000064553643 132389290 /nfs/dbraw/zinc/38/92/90/132389290.db2.gz CWNHQZIMMMCTOP-NSHDSACASA-N 1 2 247.342 1.954 50 0 BDAALO CC(C)NC(=O)Nc1ccc[nH+]c1N(C)C ZINC000064554170 167079149 /nfs/dbraw/zinc/07/91/49/167079149.db2.gz NPSOOMDDJTYIRU-UHFFFAOYSA-N 1 2 222.292 1.678 50 0 BDAALO Cc1noc(C[N@@H+](C)CC2=CCCOC2)n1 ZINC000656278370 411228880 /nfs/dbraw/zinc/22/88/80/411228880.db2.gz IZSOUVGEFSUVGB-UHFFFAOYSA-N 1 2 223.276 1.157 50 0 BDAALO Cc1noc(C[N@H+](C)CC2=CCCOC2)n1 ZINC000656278370 411228882 /nfs/dbraw/zinc/22/88/82/411228882.db2.gz IZSOUVGEFSUVGB-UHFFFAOYSA-N 1 2 223.276 1.157 50 0 BDAALO CCC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000023319337 168230114 /nfs/dbraw/zinc/23/01/14/168230114.db2.gz AARYPXIQTRPFGC-UHFFFAOYSA-N 1 2 217.272 1.403 50 0 BDAALO CCC(C)(C)C(=O)NCc1[nH+]ccn1C ZINC000078488575 168266668 /nfs/dbraw/zinc/26/66/68/168266668.db2.gz YCDKSNBDIAAZAD-UHFFFAOYSA-N 1 2 209.293 1.473 50 0 BDAALO CCNC(=O)CCc1cc[nH+]c(N(CC)CC)c1 ZINC000065269933 170053958 /nfs/dbraw/zinc/05/39/58/170053958.db2.gz NWDNOPGBZSIURJ-UHFFFAOYSA-N 1 2 249.358 1.997 50 0 BDAALO CCOc1cncc(NCCn2cc[nH+]c2)n1 ZINC000097115226 170601466 /nfs/dbraw/zinc/60/14/66/170601466.db2.gz AYHGBKHYEJDJTM-UHFFFAOYSA-N 1 2 233.275 1.184 50 0 BDAALO Cc1nc(N[C@@H](C)c2ncccc2F)cc[nH+]1 ZINC000408524262 411786850 /nfs/dbraw/zinc/78/68/50/411786850.db2.gz RNDDAMQFKJASCX-QMMMGPOBSA-N 1 2 232.262 2.492 50 0 BDAALO CCN(CC)c1cc(-c2cccnc2)[nH+]c(N)n1 ZINC000426677910 411855040 /nfs/dbraw/zinc/85/50/40/411855040.db2.gz XWSXLLYVDYGBTC-UHFFFAOYSA-N 1 2 243.314 1.967 50 0 BDAALO CC[C@@H]1C[N@H+](CC=C(C)C)CCN1C[C@H](C)O ZINC000106906716 171079790 /nfs/dbraw/zinc/07/97/90/171079790.db2.gz JCBPPCUWIIQAGL-UONOGXRCSA-N 1 2 240.391 1.730 50 0 BDAALO CC[C@@H]1C[N@@H+](CC=C(C)C)CCN1C[C@H](C)O ZINC000106906716 171079791 /nfs/dbraw/zinc/07/97/91/171079791.db2.gz JCBPPCUWIIQAGL-UONOGXRCSA-N 1 2 240.391 1.730 50 0 BDAALO CC[C@H](C)NC(=O)Cc1cn2ccccc2[nH+]1 ZINC000041287742 171328064 /nfs/dbraw/zinc/32/80/64/171328064.db2.gz JALHAKYTSRZZLA-JTQLQIEISA-N 1 2 231.299 1.792 50 0 BDAALO CCc1nc([C@@H](C)[NH2+]CC2OCCO2)cs1 ZINC000097374485 172002572 /nfs/dbraw/zinc/00/25/72/172002572.db2.gz QPDFOWQEWKRMOY-MRVPVSSYSA-N 1 2 242.344 1.729 50 0 BDAALO Cn1nccc1C[N@H+](C)Cc1ccncc1 ZINC000097113742 172899129 /nfs/dbraw/zinc/89/91/29/172899129.db2.gz OGAPVRASWPEUHD-UHFFFAOYSA-N 1 2 216.288 1.447 50 0 BDAALO Cn1nccc1C[N@@H+](C)Cc1ccncc1 ZINC000097113742 172899130 /nfs/dbraw/zinc/89/91/30/172899130.db2.gz OGAPVRASWPEUHD-UHFFFAOYSA-N 1 2 216.288 1.447 50 0 BDAALO C[NH+]1CCN(C(=O)c2ccnc(Cl)c2)CC1 ZINC000019092541 173074216 /nfs/dbraw/zinc/07/42/16/173074216.db2.gz OJSUZRNVWYHBNS-UHFFFAOYSA-N 1 2 239.706 1.123 50 0 BDAALO COCCO[C@H]1CCC[N@H+](Cc2cnc[nH]2)C1 ZINC000193385653 174366650 /nfs/dbraw/zinc/36/66/50/174366650.db2.gz MMRCPBKNRXPKBA-LBPRGKRZSA-N 1 2 239.319 1.037 50 0 BDAALO COCCO[C@H]1CCC[N@@H+](Cc2cnc[nH]2)C1 ZINC000193385653 174366651 /nfs/dbraw/zinc/36/66/51/174366651.db2.gz MMRCPBKNRXPKBA-LBPRGKRZSA-N 1 2 239.319 1.037 50 0 BDAALO COc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000032747629 175099787 /nfs/dbraw/zinc/09/97/87/175099787.db2.gz PJLKVDZVPIJMLW-UHFFFAOYSA-N 1 2 248.326 1.359 50 0 BDAALO COc1ccccc1[C@H]([NH3+])c1noc(C)n1 ZINC000036762205 175353336 /nfs/dbraw/zinc/35/33/36/175353336.db2.gz IHRMLUPHMMGILL-JTQLQIEISA-N 1 2 219.244 1.435 50 0 BDAALO COc1ccc[nH+]c1NC(C)(C)CCO ZINC000125799849 175356904 /nfs/dbraw/zinc/35/69/04/175356904.db2.gz LKVGIYBTMDPBDK-UHFFFAOYSA-N 1 2 210.277 1.663 50 0 BDAALO C[C@@H](NC(=O)Cn1cc[nH+]c1)c1ccccc1 ZINC000015589940 175835090 /nfs/dbraw/zinc/83/50/90/175835090.db2.gz MFIQOBZCYGVEFX-LLVKDONJSA-N 1 2 229.283 1.761 50 0 BDAALO C[C@H](Cc1ccccc1)n1cc(N)[o+]n1 ZINC000020805626 176724213 /nfs/dbraw/zinc/72/42/13/176724213.db2.gz UDUSHLMWUKFPIU-SECBINFHSA-N 1 2 204.253 1.348 50 0 in-man BDAALO C[C@H](c1cc(F)ccc1F)[N@H+](C)CC(N)=O ZINC000052075197 177031691 /nfs/dbraw/zinc/03/16/91/177031691.db2.gz AGGDHGMIRYGKGP-SSDOTTSWSA-N 1 2 228.242 1.443 50 0 BDAALO C[C@H](c1cc(F)ccc1F)[N@@H+](C)CC(N)=O ZINC000052075197 177031692 /nfs/dbraw/zinc/03/16/92/177031692.db2.gz AGGDHGMIRYGKGP-SSDOTTSWSA-N 1 2 228.242 1.443 50 0 BDAALO C[C@H]1CCCC[C@@H]1OCC[NH+]1CCOCC1 ZINC000046037516 177084728 /nfs/dbraw/zinc/08/47/28/177084728.db2.gz WOLFTVOMQSFXSD-STQMWFEESA-N 1 2 227.348 1.914 50 0 BDAALO C[C@H]1Cc2ccccc2N1C(=O)Cn1cc[nH+]c1 ZINC000032860167 177389877 /nfs/dbraw/zinc/38/98/77/177389877.db2.gz DDODBGRGQYVCJU-NSHDSACASA-N 1 2 241.294 1.861 50 0 BDAALO CCCCS(=O)(=O)N[C@@H](C)c1[nH]cc(C)[nH+]1 ZINC000534588245 323154357 /nfs/dbraw/zinc/15/43/57/323154357.db2.gz SKLRBMGABAVBIT-VIFPVBQESA-N 1 2 245.348 1.499 50 0 BDAALO Cc1cncc(C(=O)NCCc2c[nH+]cn2C)c1 ZINC000121281326 324008979 /nfs/dbraw/zinc/00/89/79/324008979.db2.gz HVKDPUIMVHKGHU-UHFFFAOYSA-N 1 2 244.298 1.096 50 0 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IEJDBXDYSPBDTO-UHFFFAOYSA-N 1 2 216.240 1.994 50 0 in-vitro BDAALO CCc1ccc(C(=O)N2CC[NH+](C)CC2)s1 ZINC000016604655 171784317 /nfs/dbraw/zinc/78/43/17/171784317.db2.gz JVPXOHAMCAEFHD-UHFFFAOYSA-N 1 2 238.356 1.698 50 0 BDAALO C[NH+]1CCN(c2nc(Cl)c(C=O)s2)CC1 ZINC000002507508 173094940 /nfs/dbraw/zinc/09/49/40/173094940.db2.gz ZOVNOCUBYWVOLX-UHFFFAOYSA-N 1 2 245.735 1.361 50 0 BDAALO COC(=O)[C@](C)([NH3+])c1cc(F)ccc1F ZINC000037459658 173832341 /nfs/dbraw/zinc/83/23/41/173832341.db2.gz KTDPBOVEGJOMHD-SNVBAGLBSA-N 1 2 215.199 1.312 50 0 biogenic BDAALO COCc1n[nH]c([C@@H]([NH3+])c2ccc(OC)cc2)n1 ZINC000095533703 174643304 /nfs/dbraw/zinc/64/33/04/174643304.db2.gz WPQDPWCBAZJAOK-NSHDSACASA-N 1 2 248.286 1.008 50 0 BDAALO COc1ccc(C(=O)NCCn2cc[nH+]c2)cc1 ZINC000041816370 175060273 /nfs/dbraw/zinc/06/02/73/175060273.db2.gz ZQGGSBBOQNXKET-UHFFFAOYSA-N 1 2 245.282 1.322 50 0 BDAALO COc1ccc(C)cc1C[NH+]1CCOCC1 ZINC000032751283 175074836 /nfs/dbraw/zinc/07/48/36/175074836.db2.gz 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CQRIRGBYIRWJJT-UHFFFAOYSA-N 1 2 241.360 1.884 50 0 BDAALO O=C1c2ccccc2C(=O)N1CCc1[nH]cc[nH+]1 ZINC000013219731 384349502 /nfs/dbraw/zinc/34/95/02/384349502.db2.gz UACMVISDTWGEFG-UHFFFAOYSA-N 1 2 241.250 1.248 50 0 BDAALO CCc1cc(NCc2nc(C3CC3)no2)nc[nH+]1 ZINC000095381502 384371840 /nfs/dbraw/zinc/37/18/40/384371840.db2.gz FCKPEJNBHKMDPX-UHFFFAOYSA-N 1 2 245.286 1.912 50 0 BDAALO O=C1CSC(=O)N1C[NH+]1CCCCC1 ZINC000019607798 384529522 /nfs/dbraw/zinc/52/95/22/384529522.db2.gz DLGBUWHRUZBDED-UHFFFAOYSA-N 1 2 214.290 1.125 50 0 BDAALO Cc1c[nH]c(CN2CCC[C@H]2c2nnc(C)[nH]2)[nH+]1 ZINC000097813734 384562354 /nfs/dbraw/zinc/56/23/54/384562354.db2.gz UAXMVJYFHNYBMX-JTQLQIEISA-N 1 2 246.318 1.482 50 0 BDAALO COC(=O)C[C@H]1C[N@@H+]([C@H]2C=CCCC2)CCO1 ZINC000083884677 384756308 /nfs/dbraw/zinc/75/63/08/384756308.db2.gz WOKDJWIFJQSRFL-RYUDHWBXSA-N 1 2 239.315 1.359 50 0 BDAALO COC(=O)C[C@H]1C[N@H+]([C@H]2C=CCCC2)CCO1 ZINC000083884677 384756312 /nfs/dbraw/zinc/75/63/12/384756312.db2.gz 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1.217 50 0 BDAALO O=C1c2ccccc2C(=O)N1Cn1cc[nH+]c1 ZINC000012960986 388725225 /nfs/dbraw/zinc/72/52/25/388725225.db2.gz ZDNWKTQVFFDEAB-UHFFFAOYSA-N 1 2 227.223 1.137 50 0 BDAALO CCc1cc(C(=O)N[C@H](CC)c2[nH]cc[nH+]2)[nH]n1 ZINC000095945620 388791963 /nfs/dbraw/zinc/79/19/63/388791963.db2.gz CIMKVXAUVQGSGF-SECBINFHSA-N 1 2 247.302 1.576 50 0 BDAALO Cc1noc(C)c1CNC(=O)[C@@H](C)n1cc[nH+]c1 ZINC000095955350 388793459 /nfs/dbraw/zinc/79/34/59/388793459.db2.gz ILTPNDQIRBATGL-SECBINFHSA-N 1 2 248.286 1.365 50 0 BDAALO C[NH+]1CCN(c2ncccc2Cl)CC1 ZINC000008700533 132318946 /nfs/dbraw/zinc/31/89/46/132318946.db2.gz FNMDXKBBBVNQQT-UHFFFAOYSA-N 1 2 211.696 1.487 50 0 BDAALO C[C@H]1C[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013744908 132322478 /nfs/dbraw/zinc/32/24/78/132322478.db2.gz YDNYCGWHOZEYEE-RYUDHWBXSA-N 1 2 245.326 1.386 50 0 BDAALO CCn1cc(OCc2ccc[nH+]c2N)cn1 ZINC000408525204 134809434 /nfs/dbraw/zinc/80/94/34/134809434.db2.gz PFZIUPCSGROPME-UHFFFAOYSA-N 1 2 218.260 1.459 50 0 BDAALO Cn1cc[nH+]c1CNC(=O)N[C@@H]1C=CCCC1 ZINC000089761448 135541599 /nfs/dbraw/zinc/54/15/99/135541599.db2.gz JFBVUMJCXWCILA-SNVBAGLBSA-N 1 2 234.303 1.328 50 0 BDAALO C[N@H+](Cc1ccncc1F)[C@H]1CCOC1 ZINC000335587236 136102417 /nfs/dbraw/zinc/10/24/17/136102417.db2.gz XSYIIWYAYHCYFQ-JTQLQIEISA-N 1 2 210.252 1.441 50 0 BDAALO C[N@@H+](Cc1ccncc1F)[C@H]1CCOC1 ZINC000335587236 136102418 /nfs/dbraw/zinc/10/24/18/136102418.db2.gz XSYIIWYAYHCYFQ-JTQLQIEISA-N 1 2 210.252 1.441 50 0 BDAALO COC(=O)[C@@H](C)[N@H+](Cc1cncnc1)C1CCC1 ZINC000191643996 398081576 /nfs/dbraw/zinc/08/15/76/398081576.db2.gz CWGKMFDSNDUQOI-SNVBAGLBSA-N 1 2 249.314 1.393 50 0 BDAALO COC(=O)[C@@H](C)[N@@H+](Cc1cncnc1)C1CCC1 ZINC000191643996 398081582 /nfs/dbraw/zinc/08/15/82/398081582.db2.gz CWGKMFDSNDUQOI-SNVBAGLBSA-N 1 2 249.314 1.393 50 0 BDAALO O=C(CC1CCCC1)NC1=[NH+]CCS1 ZINC000048430571 411198998 /nfs/dbraw/zinc/19/89/98/411198998.db2.gz QWEKSPIERCQWCH-UHFFFAOYSA-N 1 2 212.318 1.786 50 0 BDAALO CCCn1cc[nH+]c1CN(C)Cc1nc(C)no1 ZINC000215125453 411300537 /nfs/dbraw/zinc/30/05/37/411300537.db2.gz XAXMXRWRWHLJOI-UHFFFAOYSA-N 1 2 249.318 1.617 50 0 BDAALO CC[NH2+][C@@H](Cc1ccccc1)C(=O)OCC ZINC000037447337 170146705 /nfs/dbraw/zinc/14/67/05/170146705.db2.gz KNZLDFQGVNZTFU-LBPRGKRZSA-N 1 2 221.300 1.770 50 0 BDAALO CCOC(=O)C[N@@H+]1CCC[C@H]1c1ccccn1 ZINC000067894074 170220702 /nfs/dbraw/zinc/22/07/02/170220702.db2.gz XWESDQDFDZKWHA-LBPRGKRZSA-N 1 2 234.299 1.782 50 0 BDAALO CCOC(=O)C[N@H+]1CCC[C@H]1c1ccccn1 ZINC000067894074 170220703 /nfs/dbraw/zinc/22/07/03/170220703.db2.gz XWESDQDFDZKWHA-LBPRGKRZSA-N 1 2 234.299 1.782 50 0 BDAALO CCc1cc(NCCCOC(C)C)nc[nH+]1 ZINC000381492562 411769782 /nfs/dbraw/zinc/76/97/82/411769782.db2.gz YRKRKWUYGSIDEA-UHFFFAOYSA-N 1 2 223.320 2.266 50 0 BDAALO CN(C)C(=O)C[N@@H+]1CCc2sccc2C1 ZINC000058392031 172366990 /nfs/dbraw/zinc/36/69/90/172366990.db2.gz ZRHOSOWTMMBGOA-UHFFFAOYSA-N 1 2 224.329 1.194 50 0 BDAALO CN(C)C(=O)C[N@H+]1CCc2sccc2C1 ZINC000058392031 172366993 /nfs/dbraw/zinc/36/69/93/172366993.db2.gz ZRHOSOWTMMBGOA-UHFFFAOYSA-N 1 2 224.329 1.194 50 0 BDAALO CN1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000022454276 173088293 /nfs/dbraw/zinc/08/82/93/173088293.db2.gz HRICPVVGUFFWSM-UHFFFAOYSA-N 1 2 206.289 1.140 50 0 BDAALO CN1CC[N@@H+]([C@H]2CCOC2=O)Cc2ccccc21 ZINC000106652459 173095003 /nfs/dbraw/zinc/09/50/03/173095003.db2.gz VWUMOCNKWMQNFJ-ZDUSSCGKSA-N 1 2 246.310 1.254 50 0 BDAALO CN1CC[N@H+]([C@H]2CCOC2=O)Cc2ccccc21 ZINC000106652459 173095005 /nfs/dbraw/zinc/09/50/05/173095005.db2.gz VWUMOCNKWMQNFJ-ZDUSSCGKSA-N 1 2 246.310 1.254 50 0 BDAALO COC(=O)[C@@H]1CC[C@@H](c2ccccc2)[NH2+]1 ZINC000034622782 173730668 /nfs/dbraw/zinc/73/06/68/173730668.db2.gz PLTYXWQEMLQCPO-QWRGUYRKSA-N 1 2 205.257 1.653 50 0 BDAALO COC(=O)[C@H]([NH3+])c1cc(C)c(O)c(C)c1 ZINC000037459825 173799896 /nfs/dbraw/zinc/79/98/96/173799896.db2.gz VSLJXBAAQCDZDY-SECBINFHSA-N 1 2 209.245 1.182 50 0 biogenic BDAALO COC1CN(c2cc(C)[nH+]c(C3CC3)n2)C1 ZINC000341510034 174036243 /nfs/dbraw/zinc/03/62/43/174036243.db2.gz XUJQWFXCUDFWRD-UHFFFAOYSA-N 1 2 219.288 1.497 50 0 BDAALO COc1cccc(NC(=O)NCc2c[nH+]c[nH]2)c1 ZINC000076041918 175276503 /nfs/dbraw/zinc/27/65/03/175276503.db2.gz LEANETHCWZKBQA-UHFFFAOYSA-N 1 2 246.270 1.740 50 0 BDAALO COc1cccc(NC(=O)NCc2c[nH]c[nH+]2)c1 ZINC000076041918 175276504 /nfs/dbraw/zinc/27/65/04/175276504.db2.gz LEANETHCWZKBQA-UHFFFAOYSA-N 1 2 246.270 1.740 50 0 BDAALO C[C@@H]1CCCC[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000010809467 176087304 /nfs/dbraw/zinc/08/73/04/176087304.db2.gz UGXOULSXACTTNB-GHMZBOCLSA-N 1 2 221.304 1.578 50 0 BDAALO C[C@H]1CCN(Cc2[nH+]ccn2C)CC1(F)F ZINC000336306253 177168621 /nfs/dbraw/zinc/16/86/21/177168621.db2.gz NMFCCFLYGWKPML-VIFPVBQESA-N 1 2 229.274 1.897 50 0 BDAALO C[C@H]1CN(C(=O)[C@H]2COCC[NH2+]2)c2ccccc21 ZINC000237631439 177224378 /nfs/dbraw/zinc/22/43/78/177224378.db2.gz OVSYXVYSIMMXNF-CMPLNLGQSA-N 1 2 246.310 1.125 50 0 BDAALO C[C@H]1COCCN1Cc1cn2ccccc2[nH+]1 ZINC000069464319 177293357 /nfs/dbraw/zinc/29/33/57/177293357.db2.gz RDNAOZUGAAFNAV-NSHDSACASA-N 1 2 231.299 1.555 50 0 BDAALO CC(C)n1cc[nH+]c1CSc1ncnn1C ZINC000097375898 322987732 /nfs/dbraw/zinc/98/77/32/322987732.db2.gz IYAKMJFXIBYDRO-UHFFFAOYSA-N 1 2 237.332 1.885 50 0 BDAALO CCCCS(=O)(=O)N[C@H](C)c1[nH]cc(C)[nH+]1 ZINC000534588244 323154259 /nfs/dbraw/zinc/15/42/59/323154259.db2.gz SKLRBMGABAVBIT-SECBINFHSA-N 1 2 245.348 1.499 50 0 BDAALO Cc1cccc(OC2C[NH+]([C@@H]3CCOC3)C2)c1 ZINC000670456189 487509633 /nfs/dbraw/zinc/50/96/33/487509633.db2.gz FIVQSQWCJFBBGG-GFCCVEGCSA-N 1 2 233.311 1.847 50 0 BDAALO CC(C)(C)OC(=O)C[N@@H+]1C[C@H](O)C(C)(C)C1 ZINC000387759166 518791133 /nfs/dbraw/zinc/79/11/33/518791133.db2.gz CPPOGBWMVVVHDN-VIFPVBQESA-N 1 2 229.320 1.031 50 0 BDAALO CC(C)(C)OC(=O)C[N@H+]1C[C@H](O)C(C)(C)C1 ZINC000387759166 518791138 /nfs/dbraw/zinc/79/11/38/518791138.db2.gz CPPOGBWMVVVHDN-VIFPVBQESA-N 1 2 229.320 1.031 50 0 BDAALO COc1ccccc1N1CC[NH2+][C@@H](C)C1=O ZINC000057557911 537071897 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Nc1cn2cc(C(F)(F)F)ccc2[nH+]1 ZINC000077254361 384400213 /nfs/dbraw/zinc/40/02/13/384400213.db2.gz ORRZCFMOOYJHJF-UHFFFAOYSA-N 1 2 201.151 1.935 50 0 BDAALO C[C@H](NC(=O)OC(C)(C)C)c1[nH]cc[nH+]1 ZINC000015020957 384415320 /nfs/dbraw/zinc/41/53/20/384415320.db2.gz CMYFEAWQLOVLPN-ZETCQYMHSA-N 1 2 211.265 1.995 50 0 BDAALO Cc1c[nH]c(CN(C)C(=O)Nc2cnn(C)c2)[nH+]1 ZINC000095524104 384381521 /nfs/dbraw/zinc/38/15/21/384381521.db2.gz VJKBIVKJKVJBRW-UHFFFAOYSA-N 1 2 248.290 1.116 50 0 BDAALO C[NH+](C)CCCNc1[nH+]cccc1C(=O)[O-] ZINC000019845187 384544213 /nfs/dbraw/zinc/54/42/13/384544213.db2.gz ZUJLPKPGBKASEX-UHFFFAOYSA-N 1 2 223.276 1.143 50 0 BDAALO CCS[C@@H]1CCCC[C@H]1[NH2+]CC(=O)OC ZINC000190059298 384789774 /nfs/dbraw/zinc/78/97/74/384789774.db2.gz WCHLRMQGNDAXFA-NXEZZACHSA-N 1 2 231.361 1.813 50 0 BDAALO O=C1OCC[C@@H]1[N@@H+]1CCc2sccc2C1 ZINC000028174225 384930836 /nfs/dbraw/zinc/93/08/36/384930836.db2.gz GUZXYDWVRNSTCG-VIFPVBQESA-N 1 2 223.297 1.422 50 0 BDAALO 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ZINC000089400900 387340304 /nfs/dbraw/zinc/34/03/04/387340304.db2.gz AMCSRZHRMBKQHW-UHFFFAOYSA-N 1 2 248.326 1.999 50 0 BDAALO C[N@H+](CCc1ccccn1)Cc1csnn1 ZINC000120780504 387475215 /nfs/dbraw/zinc/47/52/15/387475215.db2.gz NRMIYJVHFDFHQU-UHFFFAOYSA-N 1 2 234.328 1.608 50 0 BDAALO C[N@@H+](CCc1ccccn1)Cc1csnn1 ZINC000120780504 387475221 /nfs/dbraw/zinc/47/52/21/387475221.db2.gz NRMIYJVHFDFHQU-UHFFFAOYSA-N 1 2 234.328 1.608 50 0 BDAALO CCCn1cc[nH+]c1CNC(=O)[C@@H](C)OCC ZINC000426380349 387562677 /nfs/dbraw/zinc/56/26/77/387562677.db2.gz IFXHWFUFIHFISI-SNVBAGLBSA-N 1 2 239.319 1.334 50 0 BDAALO Cc1[nH]ncc1C[NH2+]C[C@H](O)c1ccccc1 ZINC000036901747 388006188 /nfs/dbraw/zinc/00/61/88/388006188.db2.gz KVCSYGCEYTWUNU-ZDUSSCGKSA-N 1 2 231.299 1.541 50 0 BDAALO O=C1C=C([NH+]=c2ccc3ns[nH]c-3c2)CN1 ZINC000524732679 388254177 /nfs/dbraw/zinc/25/41/77/388254177.db2.gz IBHFDGPDZRMIPL-UHFFFAOYSA-N 1 2 232.268 1.117 50 0 BDAALO O=C(c1ccco1)N1CC[NH+]=C1N1CCCC1 ZINC000065306366 388256850 /nfs/dbraw/zinc/25/68/50/388256850.db2.gz JOOIULURSPCZGL-UHFFFAOYSA-N 1 2 233.271 1.187 50 0 BDAALO COC[C@@H](O)COc1ccc(-n2cc[nH+]c2)cc1 ZINC000170067313 388257583 /nfs/dbraw/zinc/25/75/83/388257583.db2.gz NEFPGAOHLVYETA-GFCCVEGCSA-N 1 2 248.282 1.258 50 0 BDAALO Cc1nc(CN2CCCC[C@H]2c2[nH]cc[nH+]2)no1 ZINC000089718354 388363636 /nfs/dbraw/zinc/36/36/36/388363636.db2.gz ZHTJAVMLZZOVNX-JTQLQIEISA-N 1 2 247.302 1.828 50 0 BDAALO CCOCCSc1[nH+]cnc2c1cnn2C ZINC000071822384 388446110 /nfs/dbraw/zinc/44/61/10/388446110.db2.gz XMCQRYWRBCRAKM-UHFFFAOYSA-N 1 2 238.316 1.492 50 0 BDAALO CN(Cc1nnc2ccccn21)c1cccc[nH+]1 ZINC000079089451 388744392 /nfs/dbraw/zinc/74/43/92/388744392.db2.gz DPTVGCMPGBTSFZ-UHFFFAOYSA-N 1 2 239.282 1.761 50 0 BDAALO Nc1cc(C[N@@H+]2CCC=C(F)C2)ccn1 ZINC000278866070 388757805 /nfs/dbraw/zinc/75/78/05/388757805.db2.gz NTPJIAYKMKTYNK-UHFFFAOYSA-N 1 2 207.252 1.723 50 0 BDAALO Nc1cc(C[N@H+]2CCC=C(F)C2)ccn1 ZINC000278866070 388757809 /nfs/dbraw/zinc/75/78/09/388757809.db2.gz 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CC(=O)[C@H]1CCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000575606438 398021129 /nfs/dbraw/zinc/02/11/29/398021129.db2.gz HFXXCPJKTBULPC-JTQLQIEISA-N 1 2 229.283 1.978 50 0 BDAALO CC(=O)c1cnc2ccnn2c1C=C[NH+](C)C ZINC000072406725 410028199 /nfs/dbraw/zinc/02/81/99/410028199.db2.gz PCLKTEWKPFWQAJ-FNORWQNLSA-N 1 2 230.271 1.464 50 0 BDAALO CC(C)CNc1[nH+]cnc2c1cnn2C ZINC000001577348 167018494 /nfs/dbraw/zinc/01/84/94/167018494.db2.gz MEBHIPFIIIVWHL-UHFFFAOYSA-N 1 2 205.265 1.431 50 0 BDAALO Cc1cc(CNC(=O)[C@]2(C)CCCO2)c[nH+]c1C ZINC000426737361 411282118 /nfs/dbraw/zinc/28/21/18/411282118.db2.gz HYNMGRMDUNHDLA-AWEZNQCLSA-N 1 2 248.326 1.884 50 0 BDAALO CCC(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000036393483 168233727 /nfs/dbraw/zinc/23/37/27/168233727.db2.gz ACMMDUWFBCRISS-UHFFFAOYSA-N 1 2 207.277 1.174 50 0 BDAALO CCNc1nc(NCCO)[nH+]c2ccccc21 ZINC000041147662 170176830 /nfs/dbraw/zinc/17/68/30/170176830.db2.gz SECUUUBSQXEVDI-UHFFFAOYSA-N 1 2 232.287 1.466 50 0 BDAALO CCNc1nc2c(cnn2C)c(NC(C)C)[nH+]1 ZINC000021929648 170177173 /nfs/dbraw/zinc/17/71/73/170177173.db2.gz JYSRYHLGGMBXOS-UHFFFAOYSA-N 1 2 234.307 1.615 50 0 BDAALO CCNc1nc(-n2nc(C)cc2C)cc[nH+]1 ZINC000065240332 170178433 /nfs/dbraw/zinc/17/84/33/170178433.db2.gz BXEGTGMSJWBHAQ-UHFFFAOYSA-N 1 2 217.276 1.711 50 0 BDAALO CC[C@H](C)NC(=O)C[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000106048948 171325880 /nfs/dbraw/zinc/32/58/80/171325880.db2.gz RWMMOYDTTZOTLV-GARJFASQSA-N 1 2 228.336 1.010 50 0 BDAALO CC[C@H](C)NC(=O)C[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000106048948 171325882 /nfs/dbraw/zinc/32/58/82/171325882.db2.gz RWMMOYDTTZOTLV-GARJFASQSA-N 1 2 228.336 1.010 50 0 BDAALO CCn1c2ccc(F)cc2c2n[nH+]c(NN)nc21 ZINC000000217671 172148745 /nfs/dbraw/zinc/14/87/45/172148745.db2.gz VKCGNKZFCVRBHD-UHFFFAOYSA-N 1 2 246.249 1.424 50 0 BDAALO CCn1ncnc1C[N@H+](C)CCCn1cccn1 ZINC000215102570 172279362 /nfs/dbraw/zinc/27/93/62/172279362.db2.gz DZTROOOMMBEASC-UHFFFAOYSA-N 1 2 248.334 1.017 50 0 BDAALO CCn1ncnc1C[N@@H+](C)CCCn1cccn1 ZINC000215102570 172279365 /nfs/dbraw/zinc/27/93/65/172279365.db2.gz DZTROOOMMBEASC-UHFFFAOYSA-N 1 2 248.334 1.017 50 0 BDAALO C[NH+](C)/C=C/C(=O)Nc1ccc(F)cc1 ZINC000003125204 172349431 /nfs/dbraw/zinc/34/94/31/172349431.db2.gz IKQXGCYRTUMNKX-BQYQJAHWSA-N 1 2 208.236 1.840 50 0 BDAALO C[NH+]1CCN(C(=O)c2cccc(F)c2F)CC1 ZINC000019589797 173073431 /nfs/dbraw/zinc/07/34/31/173073431.db2.gz XGGTZFZYLIFFHG-UHFFFAOYSA-N 1 2 240.253 1.352 50 0 BDAALO COCC(C)(C)N(C)C(=O)CCn1cc[nH+]c1 ZINC000253419904 174078386 /nfs/dbraw/zinc/07/83/86/174078386.db2.gz DVJYXQBZRRCQFY-UHFFFAOYSA-N 1 2 239.319 1.157 50 0 BDAALO COCC[N@H+](CC(=O)OC)[C@H]1C=CCCC1 ZINC000079311705 174285873 /nfs/dbraw/zinc/28/58/73/174285873.db2.gz RVBIZFJHWGOZEW-NSHDSACASA-N 1 2 227.304 1.217 50 0 BDAALO COCC[N@@H+](CC(=O)OC)[C@H]1C=CCCC1 ZINC000079311705 174285875 /nfs/dbraw/zinc/28/58/75/174285875.db2.gz RVBIZFJHWGOZEW-NSHDSACASA-N 1 2 227.304 1.217 50 0 BDAALO COc1ccc(C[NH+]2CCC(=O)CC2)cc1 ZINC000019477881 175098481 /nfs/dbraw/zinc/09/84/81/175098481.db2.gz ALUMNZBTDKQKNP-UHFFFAOYSA-N 1 2 219.284 1.860 50 0 BDAALO COc1ccc(C[N@@H+]2CCOC[C@H]2C)nc1 ZINC000095986405 175100775 /nfs/dbraw/zinc/10/07/75/175100775.db2.gz CGSHLXVGYVEORA-SNVBAGLBSA-N 1 2 222.288 1.311 50 0 BDAALO COc1ccc(C[N@H+]2CCOC[C@H]2C)nc1 ZINC000095986405 175100777 /nfs/dbraw/zinc/10/07/77/175100777.db2.gz CGSHLXVGYVEORA-SNVBAGLBSA-N 1 2 222.288 1.311 50 0 BDAALO COc1ccc(O)cc1[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000065528129 175161638 /nfs/dbraw/zinc/16/16/38/175161638.db2.gz HXIXONBZDJFCQM-LBPRGKRZSA-N 1 2 245.282 1.359 50 0 BDAALO COc1ccc(O)cc1[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000065528127 175162212 /nfs/dbraw/zinc/16/22/12/175162212.db2.gz HXIXONBZDJFCQM-GFCCVEGCSA-N 1 2 245.282 1.359 50 0 BDAALO COc1ccc2[nH]c(CCCO)[nH+]c2c1 ZINC000006294884 175229293 /nfs/dbraw/zinc/22/92/93/175229293.db2.gz WDXJZYHGTAUNED-UHFFFAOYSA-N 1 2 206.245 1.496 50 0 BDAALO COc1cccc(C[NH2+]Cc2ncc[nH]2)c1OC ZINC000067667800 175266231 /nfs/dbraw/zinc/26/62/31/175266231.db2.gz HHVYBVWXHZGPDK-UHFFFAOYSA-N 1 2 247.298 1.717 50 0 BDAALO COc1ccccc1OCC[NH+]1CCOCC1 ZINC000019638378 175340738 /nfs/dbraw/zinc/34/07/38/175340738.db2.gz TZVCRURTWPSQQH-UHFFFAOYSA-N 1 2 237.299 1.406 50 0 BDAALO C[C@@H]1C[N@H+](Cc2ncc[nH]2)CCC1(F)F ZINC000289923599 176311909 /nfs/dbraw/zinc/31/19/09/176311909.db2.gz UKNJAKDUDLRRJI-MRVPVSSYSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@@H]1C[N@@H+](Cc2ncc[nH]2)CCC1(F)F ZINC000289923599 176311910 /nfs/dbraw/zinc/31/19/10/176311910.db2.gz UKNJAKDUDLRRJI-MRVPVSSYSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@@H]1CN(Cc2[nH]cc[nH+]2)CCC1(F)F ZINC000289923599 176311912 /nfs/dbraw/zinc/31/19/12/176311912.db2.gz UKNJAKDUDLRRJI-MRVPVSSYSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[N@H+](Cc2ncc[nH]2)CCC1(F)F ZINC000289923604 177270556 /nfs/dbraw/zinc/27/05/56/177270556.db2.gz UKNJAKDUDLRRJI-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[N@@H+](Cc2ncc[nH]2)CCC1(F)F ZINC000289923604 177270558 /nfs/dbraw/zinc/27/05/58/177270558.db2.gz UKNJAKDUDLRRJI-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1CN(Cc2[nH]cc[nH+]2)CCC1(F)F ZINC000289923604 177270560 /nfs/dbraw/zinc/27/05/60/177270560.db2.gz UKNJAKDUDLRRJI-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[C@H]1C(=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000069370918 177376188 /nfs/dbraw/zinc/37/61/88/177376188.db2.gz SJCRIYXCMRYXRX-CMPLNLGQSA-N 1 2 247.342 1.534 50 0 BDAALO Cc1c[nH]c([C@@H](C)NC(=O)CCn2cc[nH+]c2)n1 ZINC000534576732 323153697 /nfs/dbraw/zinc/15/36/97/323153697.db2.gz NYPOVVKMMQYCRR-SNVBAGLBSA-N 1 2 247.302 1.182 50 0 BDAALO CSCCC(=O)NCc1[nH+]ccn1C(C)C ZINC000534654487 323157800 /nfs/dbraw/zinc/15/78/00/323157800.db2.gz IYIQWVVBCXSCML-UHFFFAOYSA-N 1 2 241.360 1.833 50 0 BDAALO Cc1cc([C@H]2CCC[N@@H+]([C@@H]3CCOC3=O)C2)[nH]n1 ZINC000084110872 488006630 /nfs/dbraw/zinc/00/66/30/488006630.db2.gz NPIQCTLZYYEQRN-CMPLNLGQSA-N 1 2 249.314 1.213 50 0 BDAALO Cc1cc([C@H]2CCC[N@H+]([C@@H]3CCOC3=O)C2)[nH]n1 ZINC000084110872 488006634 /nfs/dbraw/zinc/00/66/34/488006634.db2.gz NPIQCTLZYYEQRN-CMPLNLGQSA-N 1 2 249.314 1.213 50 0 BDAALO Cc1cc([C@H]2CCC[N@@H+]([C@@H]3CCOC3=O)C2)n[nH]1 ZINC000084110872 488006640 /nfs/dbraw/zinc/00/66/40/488006640.db2.gz NPIQCTLZYYEQRN-CMPLNLGQSA-N 1 2 249.314 1.213 50 0 BDAALO Cc1cc([C@H]2CCC[N@H+]([C@@H]3CCOC3=O)C2)n[nH]1 ZINC000084110872 488006642 /nfs/dbraw/zinc/00/66/42/488006642.db2.gz NPIQCTLZYYEQRN-CMPLNLGQSA-N 1 2 249.314 1.213 50 0 BDAALO Cn1ccnc1C[NH2+][C@H]1c2ccccc2C[C@@H]1O ZINC000085334681 488161400 /nfs/dbraw/zinc/16/14/00/488161400.db2.gz YUPXNMPAAFRBQP-JSGCOSHPSA-N 1 2 243.310 1.168 50 0 BDAALO Cc1[nH+]cccc1N[C@@H](C)CS(C)(=O)=O ZINC000085726665 488202549 /nfs/dbraw/zinc/20/25/49/488202549.db2.gz HXYSCWJADZACTE-QMMMGPOBSA-N 1 2 228.317 1.235 50 0 BDAALO Cc1nnc(CN(C)Cc2c[nH+]cn2C(C)C)o1 ZINC000215378680 490203063 /nfs/dbraw/zinc/20/30/63/490203063.db2.gz QCBGJOGZXFQZAF-UHFFFAOYSA-N 1 2 249.318 1.787 50 0 BDAALO CN(Cc1[nH+]ccn1C)c1ccc2cc[nH]c2n1 ZINC000072121844 491122338 /nfs/dbraw/zinc/12/23/38/491122338.db2.gz RCTDRXDSLWZROX-UHFFFAOYSA-N 1 2 241.298 1.933 50 0 BDAALO CCC(C)(C)NC(=O)NCCCn1cc[nH+]c1 ZINC000072312624 521323424 /nfs/dbraw/zinc/32/34/24/521323424.db2.gz VZWDTIBFADDXTM-UHFFFAOYSA-N 1 2 238.335 1.761 50 0 BDAALO O=C(/C=C\c1ccco1)NCCCn1cc[nH+]c1 ZINC000035228289 527659364 /nfs/dbraw/zinc/65/93/64/527659364.db2.gz CUZLYUGPZBSSQW-PLNGDYQASA-N 1 2 245.282 1.696 50 0 BDAALO COc1ccccc1N1CC[NH2+][C@H](C)C1=O ZINC000057557910 537073154 /nfs/dbraw/zinc/07/31/54/537073154.db2.gz MSEHDSIVPICZSK-SECBINFHSA-N 1 2 220.272 1.020 50 0 BDAALO CCO[P@](C)(=O)C[N@@H+]1CCC[C@H]1C(=O)OC ZINC000001227724 642817278 /nfs/dbraw/zinc/81/72/78/642817278.db2.gz UUYDLJWVHSYLDB-FVMDXXJSSA-N 1 2 249.247 1.526 50 0 BDAALO CCO[P@](C)(=O)C[N@H+]1CCC[C@H]1C(=O)OC ZINC000001227724 642817279 /nfs/dbraw/zinc/81/72/79/642817279.db2.gz UUYDLJWVHSYLDB-FVMDXXJSSA-N 1 2 249.247 1.526 50 0 BDAALO [NH2+]=C(NO)c1ccc(Cl)nc1Cl ZINC000958528145 644805993 /nfs/dbraw/zinc/80/59/93/644805993.db2.gz WLIZXAPEXLWRAM-UHFFFAOYSA-N 1 2 206.032 1.693 50 0 BDAALO Cn1cccc1C(=O)N[C@H]1CCCc2[nH+]c[nH]c21 ZINC000585122623 972153053 /nfs/dbraw/zinc/15/30/53/972153053.db2.gz ILQBNJRKIXQEGC-JTQLQIEISA-N 1 2 244.298 1.556 50 0 BDAALO Cc1ncsc1C[N@H+](C)CC1=NOCC1 ZINC000952881497 974063289 /nfs/dbraw/zinc/06/32/89/974063289.db2.gz OTTJTKPKILVMIQ-UHFFFAOYSA-N 1 2 225.317 1.660 50 0 BDAALO Cc1ncsc1C[N@@H+](C)CC1=NOCC1 ZINC000952881497 974063293 /nfs/dbraw/zinc/06/32/93/974063293.db2.gz OTTJTKPKILVMIQ-UHFFFAOYSA-N 1 2 225.317 1.660 50 0 BDAALO Cc1cc(N(C)CC2(O)CCCC2)nc[nH+]1 ZINC000095973091 178097246 /nfs/dbraw/zinc/09/72/46/178097246.db2.gz SWUIBAPOZKUHAR-UHFFFAOYSA-N 1 2 221.304 1.526 50 0 BDAALO Cc1cc(N)nc(SCCCCO)[nH+]1 ZINC000071775399 178109893 /nfs/dbraw/zinc/10/98/93/178109893.db2.gz KHLNWNNISRBSGR-UHFFFAOYSA-N 1 2 213.306 1.232 50 0 BDAALO Cc1cc(N[C@H]2CCCC[C@H]2C(N)=O)nc[nH+]1 ZINC000301730357 178188905 /nfs/dbraw/zinc/18/89/05/178188905.db2.gz DACQYARCPFCJKY-ZJUUUORDSA-N 1 2 234.303 1.241 50 0 BDAALO C[C@H]1CCN(Cc2[nH]cc[nH+]2)CC1(F)F ZINC000335291979 343999985 /nfs/dbraw/zinc/99/99/85/343999985.db2.gz LQJLANFSKDHDLX-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO CC(C)(C)c1cc2n(n1)C1=NCCN1C=[NH+]2 ZINC000000141552 342676613 /nfs/dbraw/zinc/67/66/13/342676613.db2.gz XZGNIAAHDHCUOR-UHFFFAOYSA-N 1 2 217.276 1.374 50 0 BDAALO CC(C)(C)c1cc2n(n1)C1=[NH+]CCN1C=N2 ZINC000000141552 342676615 /nfs/dbraw/zinc/67/66/15/342676615.db2.gz XZGNIAAHDHCUOR-UHFFFAOYSA-N 1 2 217.276 1.374 50 0 BDAALO CCCc1[nH+]c2ccccc2n1CC(N)=O ZINC000000337048 342683818 /nfs/dbraw/zinc/68/38/18/342683818.db2.gz VEMKEUDPNVERKD-UHFFFAOYSA-N 1 2 217.272 1.474 50 0 BDAALO Cc1nc(CN2CCn3cc[nH+]c3C2)oc1C ZINC000097201259 398319491 /nfs/dbraw/zinc/31/94/91/398319491.db2.gz VHUDVXHTIKIVQD-UHFFFAOYSA-N 1 2 232.287 1.504 50 0 BDAALO c1cn2c([nH+]1)CN(CCOc1ccccc1)CC2 ZINC000097201749 398319558 /nfs/dbraw/zinc/31/95/58/398319558.db2.gz OVUPSNTVKBREQX-UHFFFAOYSA-N 1 2 243.310 1.778 50 0 BDAALO CC(C)C12CN3C[NH+](C1)CC(C(C)C)(C3)C2O ZINC000019330058 342945810 /nfs/dbraw/zinc/94/58/10/342945810.db2.gz OCYUIYQKCGOKFX-UHFFFAOYSA-N 1 2 238.375 1.234 50 0 biogenic BDAALO O=C(CC[NH+]1CCOCC1)c1ccccc1 ZINC000019339767 342946112 /nfs/dbraw/zinc/94/61/12/342946112.db2.gz FUFXUDYTHVEYBS-UHFFFAOYSA-N 1 2 219.284 1.592 50 0 BDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccccc1 ZINC000042511720 362004654 /nfs/dbraw/zinc/00/46/54/362004654.db2.gz ONAZUGABWSLZRK-NSHDSACASA-N 1 2 229.283 1.702 50 0 BDAALO O=C1CC[C@]2(c3ccccc3)[NH2+]CCCN12 ZINC000019947314 342964321 /nfs/dbraw/zinc/96/43/21/342964321.db2.gz VXKUXARBYXJFRT-ZDUSSCGKSA-N 1 2 216.284 1.455 50 0 BDAALO Cc1ccc(CC(=O)NC2=[NH+]CCS2)cc1 ZINC000020441742 342985044 /nfs/dbraw/zinc/98/50/44/342985044.db2.gz IWXUOOCREDYGCI-UHFFFAOYSA-N 1 2 234.324 1.757 50 0 BDAALO C[C@@H]1c2cccn2CC[N@H+]1CC(=O)NC1CC1 ZINC000023706683 343066794 /nfs/dbraw/zinc/06/67/94/343066794.db2.gz KKLLMNFXIKJALE-SNVBAGLBSA-N 1 2 233.315 1.143 50 0 BDAALO C[C@@H]1c2cccn2CC[N@@H+]1CC(=O)NC1CC1 ZINC000023706683 343066796 /nfs/dbraw/zinc/06/67/96/343066796.db2.gz KKLLMNFXIKJALE-SNVBAGLBSA-N 1 2 233.315 1.143 50 0 BDAALO Cc1ccccc1C(=O)OCC[NH+]1CCOCC1 ZINC000020137635 343271444 /nfs/dbraw/zinc/27/14/44/343271444.db2.gz QVQRUKRNAORVBD-UHFFFAOYSA-N 1 2 249.310 1.484 50 0 BDAALO COC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1C ZINC000038478338 343375341 /nfs/dbraw/zinc/37/53/41/343375341.db2.gz QADFTFCXDJGMDK-NSHDSACASA-N 1 2 205.257 1.216 50 0 biogenic BDAALO COC(=O)[C@@H]1Cc2ccccc2C[N@H+]1C ZINC000038478338 343375343 /nfs/dbraw/zinc/37/53/43/343375343.db2.gz QADFTFCXDJGMDK-NSHDSACASA-N 1 2 205.257 1.216 50 0 biogenic BDAALO [NH3+]Cc1nnc(C(=O)Nc2ccccc2)s1 ZINC000047218818 343559294 /nfs/dbraw/zinc/55/92/94/343559294.db2.gz SJKJCOIGLQAIJR-UHFFFAOYSA-N 1 2 234.284 1.249 50 0 BDAALO CCn1c[nH+]cc1CN1CC(C(F)(F)F)C1 ZINC000585136213 344148684 /nfs/dbraw/zinc/14/86/84/344148684.db2.gz WLWYTZSYKCDYKN-UHFFFAOYSA-N 1 2 233.237 1.897 50 0 BDAALO CC(C)[C@@H]1C[N@H+](Cc2cnn(C)c2)CCO1 ZINC000095465898 345685908 /nfs/dbraw/zinc/68/59/08/345685908.db2.gz BDKRFFYBFPSCKT-LBPRGKRZSA-N 1 2 223.320 1.277 50 0 BDAALO CC(C)[C@@H]1C[N@@H+](Cc2cnn(C)c2)CCO1 ZINC000095465898 345685912 /nfs/dbraw/zinc/68/59/12/345685912.db2.gz BDKRFFYBFPSCKT-LBPRGKRZSA-N 1 2 223.320 1.277 50 0 BDAALO COCCOC[C@H]1CC[N@H+](CC(F)F)C1 ZINC000075952615 345867827 /nfs/dbraw/zinc/86/78/27/345867827.db2.gz WIJKOHCDFKWPFK-VIFPVBQESA-N 1 2 223.263 1.236 50 0 BDAALO COCCOC[C@H]1CC[N@@H+](CC(F)F)C1 ZINC000075952615 345867830 /nfs/dbraw/zinc/86/78/30/345867830.db2.gz WIJKOHCDFKWPFK-VIFPVBQESA-N 1 2 223.263 1.236 50 0 BDAALO CC1(C)C[C@](C)([NH2+]C[C@@H]2CCC=CO2)C(=O)O1 ZINC000685945151 537935223 /nfs/dbraw/zinc/93/52/23/537935223.db2.gz YNTNOEGNGLZQCM-GWCFXTLKSA-N 1 2 239.315 1.753 50 0 BDAALO Cc1cccc(C(=O)NCCn2cc[nH+]c2)c1 ZINC000041904467 179017246 /nfs/dbraw/zinc/01/72/46/179017246.db2.gz DBZZLUQZUZNEHD-UHFFFAOYSA-N 1 2 229.283 1.622 50 0 BDAALO Cc1ccccc1C(=O)NCCn1cc[nH+]c1 ZINC000041816378 179249818 /nfs/dbraw/zinc/24/98/18/179249818.db2.gz MRTHFGMUYGQMMC-UHFFFAOYSA-N 1 2 229.283 1.622 50 0 BDAALO CCc1onc(C)c1C(=O)NCc1[nH]cc[nH+]1 ZINC000195567429 347647209 /nfs/dbraw/zinc/64/72/09/347647209.db2.gz PFQJIVWOGQELKR-UHFFFAOYSA-N 1 2 234.259 1.199 50 0 BDAALO Cc1[nH+]c[nH]c1CN(Cc1nccn1C)C1CC1 ZINC000067981628 180118591 /nfs/dbraw/zinc/11/85/91/180118591.db2.gz PIHDDPGRMBSSMC-UHFFFAOYSA-N 1 2 245.330 1.616 50 0 BDAALO Cc1nn(C)cc1C[N@@H+]1CCC=C(F)C1 ZINC000274508353 180371783 /nfs/dbraw/zinc/37/17/83/180371783.db2.gz UQISXRBQTYCTTF-UHFFFAOYSA-N 1 2 209.268 1.788 50 0 BDAALO Cc1nn(C)cc1C[N@H+]1CCC=C(F)C1 ZINC000274508353 180371786 /nfs/dbraw/zinc/37/17/86/180371786.db2.gz UQISXRBQTYCTTF-UHFFFAOYSA-N 1 2 209.268 1.788 50 0 BDAALO Cn1c2ccc(N)cc2[nH+]c1[C@H](O)C(C)(C)CO ZINC000217043462 180625806 /nfs/dbraw/zinc/62/58/06/180625806.db2.gz RKNODROCANLZCH-NSHDSACASA-N 1 2 249.314 1.207 50 0 BDAALO CCc1cc(N(C)[C@@H](C)C[S@@](C)=O)nc[nH+]1 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Nc1cc(-n2cnnc2)ccc1[NH+]1CCCCC1 ZINC000070461775 132391413 /nfs/dbraw/zinc/39/14/13/132391413.db2.gz BICFCEZSWFRAAH-UHFFFAOYSA-N 1 2 243.314 1.840 50 0 BDAALO Cn1cc[nH+]c1CN1CCOc2ccc(F)cc21 ZINC000088608968 132427565 /nfs/dbraw/zinc/42/75/65/132427565.db2.gz WAJRMHUGUXZWNC-UHFFFAOYSA-N 1 2 247.273 1.958 50 0 BDAALO O=C([C@H]1CCOC1)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069872506 397921844 /nfs/dbraw/zinc/92/18/44/397921844.db2.gz GQDBAMYACCSREX-NWDGAFQWSA-N 1 2 249.314 1.083 50 0 BDAALO Cc1[nH]ncc1C[NH2+][C@H](C)Cn1cccn1 ZINC000037155860 397992392 /nfs/dbraw/zinc/99/23/92/397992392.db2.gz LTJMABAOHZRTMN-SECBINFHSA-N 1 2 219.292 1.093 50 0 BDAALO COC(=O)[C@H](C)[N@H+](Cc1cncnc1)C1CCC1 ZINC000191643981 398081625 /nfs/dbraw/zinc/08/16/25/398081625.db2.gz CWGKMFDSNDUQOI-JTQLQIEISA-N 1 2 249.314 1.393 50 0 BDAALO COC(=O)[C@H](C)[N@@H+](Cc1cncnc1)C1CCC1 ZINC000191643981 398081628 /nfs/dbraw/zinc/08/16/28/398081628.db2.gz CWGKMFDSNDUQOI-JTQLQIEISA-N 1 2 249.314 1.393 50 0 BDAALO CC(C)OC[C@@H](O)C[N@H+](C)Cc1nccs1 ZINC000267071718 167259599 /nfs/dbraw/zinc/25/95/99/167259599.db2.gz VVYIONRPDQHXMD-JTQLQIEISA-N 1 2 244.360 1.361 50 0 BDAALO CC(C)OC[C@@H](O)C[N@@H+](C)Cc1nccs1 ZINC000267071718 167259602 /nfs/dbraw/zinc/25/96/02/167259602.db2.gz VVYIONRPDQHXMD-JTQLQIEISA-N 1 2 244.360 1.361 50 0 BDAALO Cc1noc([C@H](C)[NH+]2CCSCC2)n1 ZINC000044950582 411142835 /nfs/dbraw/zinc/14/28/35/411142835.db2.gz AKISZZDNWRDVME-ZETCQYMHSA-N 1 2 213.306 1.488 50 0 BDAALO Cc1cccc(NC=C2CCOC2=O)[nH+]1 ZINC000108859367 411161619 /nfs/dbraw/zinc/16/16/19/411161619.db2.gz QRVAARZTRXUOQS-VQHVLOKHSA-N 1 2 204.229 1.633 50 0 BDAALO CC(C)[C@H](C)NC(=O)C[NH+]1CCSCC1 ZINC000047986526 411168744 /nfs/dbraw/zinc/16/87/44/411168744.db2.gz GSISQKKIEVIYGN-JTQLQIEISA-N 1 2 230.377 1.196 50 0 BDAALO CCOC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019530634 170240132 /nfs/dbraw/zinc/24/01/32/170240132.db2.gz NFLJJYCJQZNSPK-UHFFFAOYSA-N 1 2 249.314 1.356 50 0 BDAALO CCOC(=O)c1cc2c([nH+]c1N)CCCC2 ZINC000018116270 170293752 /nfs/dbraw/zinc/29/37/52/170293752.db2.gz UDTDKVLABQUQKB-UHFFFAOYSA-N 1 2 220.272 1.719 50 0 BDAALO CCN(CC)c1cc(-c2cnn(C)c2)[nH+]c(N)n1 ZINC000426489410 411855679 /nfs/dbraw/zinc/85/56/79/411855679.db2.gz UTKRRNWIBLMCHQ-UHFFFAOYSA-N 1 2 246.318 1.306 50 0 BDAALO CC[C@H](C)C(=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000069454190 171250756 /nfs/dbraw/zinc/25/07/56/171250756.db2.gz DZPILTKOGBYNIF-NSHDSACASA-N 1 2 249.358 1.924 50 0 BDAALO CCc1noc([C@H](C)[NH+]2CCC(CO)CC2)n1 ZINC000051853914 172090250 /nfs/dbraw/zinc/09/02/50/172090250.db2.gz UEJDINQZVHXLGI-VIFPVBQESA-N 1 2 239.319 1.397 50 0 BDAALO CCn1cc[nH+]c1CN(C)Cc1cnn(C)c1C ZINC000065507559 172217769 /nfs/dbraw/zinc/21/77/69/172217769.db2.gz OAFTULOFYRYTDE-UHFFFAOYSA-N 1 2 247.346 1.577 50 0 BDAALO C[NH+]1CCN(CC(=O)c2ccccc2F)CC1 ZINC000022037316 173080892 /nfs/dbraw/zinc/08/08/92/173080892.db2.gz UVDJBLSYIHUCDI-UHFFFAOYSA-N 1 2 236.290 1.256 50 0 BDAALO C[C@@H](c1ccncc1)N(C)Cc1[nH]cc[nH+]1 ZINC000091987323 176035600 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CCCc1cc(C[N@H+]2CCC[C@H](OC)C2)n[nH]1 ZINC000019733104 342955374 /nfs/dbraw/zinc/95/53/74/342955374.db2.gz BEZZYJYFRFDZLU-ZDUSSCGKSA-N 1 2 237.347 1.973 50 0 BDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)Cc1cccs1 ZINC000042534279 362007035 /nfs/dbraw/zinc/00/70/35/362007035.db2.gz RVKRHICZPVFPSR-JTQLQIEISA-N 1 2 249.339 1.692 50 0 BDAALO Nc1cccc(OCCn2cc[nH+]c2)c1 ZINC000032625225 343238516 /nfs/dbraw/zinc/23/85/16/343238516.db2.gz MSHCBMNAPXVHPU-UHFFFAOYSA-N 1 2 203.245 1.544 50 0 BDAALO CN(Cc1cc(C2CC2)on1)Cc1c[nH+]cn1C ZINC000215449776 136277721 /nfs/dbraw/zinc/27/77/21/136277721.db2.gz URHKDDYNJCRICO-UHFFFAOYSA-N 1 2 246.314 1.918 50 0 BDAALO CON(C)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000036393559 343317857 /nfs/dbraw/zinc/31/78/57/343317857.db2.gz SHAZFJOCOPZENU-UHFFFAOYSA-N 1 2 231.255 1.506 50 0 BDAALO COC(=O)[C@@H]([NH3+])c1ccc(OC(F)F)cc1 ZINC000037459785 343345820 /nfs/dbraw/zinc/34/58/20/343345820.db2.gz CSVCNZXLGYSWCN-QMMMGPOBSA-N 1 2 231.198 1.461 50 0 biogenic BDAALO 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POHCIFUZPHSGLG-BQBZGAKWSA-N 1 2 239.300 1.163 50 0 BDAALO Cc1cc(N)nc(SCC(F)F)[nH+]1 ZINC000089600624 178110265 /nfs/dbraw/zinc/11/02/65/178110265.db2.gz UCHXJTZQTFNMQA-UHFFFAOYSA-N 1 2 205.233 1.724 50 0 BDAALO Cc1cc(NC(=O)N[C@@H](C)Cn2cc[nH+]c2)no1 ZINC000047028547 178141273 /nfs/dbraw/zinc/14/12/73/178141273.db2.gz YRHPUQPEAOZTQI-QMMMGPOBSA-N 1 2 249.274 1.390 50 0 BDAALO Nc1ccc2[nH]c([C@@H]3CCCO3)[nH+]c2c1 ZINC000006622606 342780052 /nfs/dbraw/zinc/78/00/52/342780052.db2.gz WWXLYTYBWPHCQF-JTQLQIEISA-N 1 2 203.245 1.997 50 0 BDAALO O=C1C[NH2+]C[C@@H]2c3cccc(Cl)c3CCN12 ZINC000019788452 342789327 /nfs/dbraw/zinc/78/93/27/342789327.db2.gz HBMFJORVTZSERI-LLVKDONJSA-N 1 2 236.702 1.369 50 0 BDAALO CC[NH+](CC)CCCNc1nnc(C)c(=O)[nH]1 ZINC000008738968 342804120 /nfs/dbraw/zinc/80/41/20/342804120.db2.gz JGKAUGPLUFANPI-UHFFFAOYSA-N 1 2 239.323 1.029 50 0 BDAALO Cn1cnnc1SCc1cn2ccccc2[nH+]1 ZINC000013109893 342863801 /nfs/dbraw/zinc/86/38/01/342863801.db2.gz JRLRKNDFGJANNP-UHFFFAOYSA-N 1 2 245.311 1.755 50 0 BDAALO CC[NH+](CC)CP(=O)([O-])C[NH+](CC)CC ZINC000003161506 346870672 /nfs/dbraw/zinc/87/06/72/346870672.db2.gz KFGNGSHWOKYURZ-UHFFFAOYSA-N 1 2 236.296 1.855 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)CC(C)(C)C ZINC000042512000 362004511 /nfs/dbraw/zinc/00/45/11/362004511.db2.gz DPGAEULAINRIOP-SNVBAGLBSA-N 1 2 223.320 1.824 50 0 BDAALO Cc1cc(C[NH+]2CCOCC2)cc(C)c1O ZINC000020268119 342979435 /nfs/dbraw/zinc/97/94/35/342979435.db2.gz RHTPQLQOEZCYEO-UHFFFAOYSA-N 1 2 221.300 1.841 50 0 BDAALO COC(=O)C[N@H+](C)[C@H]1CCc2ccccc21 ZINC000042643874 362014480 /nfs/dbraw/zinc/01/44/80/362014480.db2.gz AQPPLEVCNSGEFW-LBPRGKRZSA-N 1 2 219.284 1.779 50 0 BDAALO COC(=O)C[N@@H+](C)[C@H]1CCc2ccccc21 ZINC000042643874 362014483 /nfs/dbraw/zinc/01/44/83/362014483.db2.gz AQPPLEVCNSGEFW-LBPRGKRZSA-N 1 2 219.284 1.779 50 0 BDAALO COC(=O)[C@@H]1C[C@H](Sc2ccccc2)C[NH2+]1 ZINC000034212671 343266520 /nfs/dbraw/zinc/26/65/20/343266520.db2.gz FLFNOZCQDVFYBU-QWRGUYRKSA-N 1 2 237.324 1.682 50 0 BDAALO Cn1cc[nH+]c1CN(C(=O)[C@@H]1CCCO1)C1CC1 ZINC000044579386 343508117 /nfs/dbraw/zinc/50/81/17/343508117.db2.gz FXWCBSCVWHWKIB-NSHDSACASA-N 1 2 249.314 1.090 50 0 BDAALO O=C(OCc1ccccc1)[C@H]1CCCC[NH2+]1 ZINC000048632331 343585120 /nfs/dbraw/zinc/58/51/20/343585120.db2.gz RSEPHCRIRACQML-GFCCVEGCSA-N 1 2 219.284 1.872 50 0 BDAALO C[C@H](C(N)=O)[N@H+](C)Cc1ccc(Cl)s1 ZINC000015294294 347085253 /nfs/dbraw/zinc/08/52/53/347085253.db2.gz SCLKMLFDSBEREP-ZCFIWIBFSA-N 1 2 232.736 1.707 50 0 BDAALO C[C@H](C(N)=O)[N@@H+](C)Cc1ccc(Cl)s1 ZINC000015294294 347085258 /nfs/dbraw/zinc/08/52/58/347085258.db2.gz SCLKMLFDSBEREP-ZCFIWIBFSA-N 1 2 232.736 1.707 50 0 BDAALO CCc1cc(C(=O)N2CC[NH+](C)CC2)cs1 ZINC000016602293 347196072 /nfs/dbraw/zinc/19/60/72/347196072.db2.gz LRQVEJDMKDFTIY-UHFFFAOYSA-N 1 2 238.356 1.698 50 0 BDAALO Cc1[nH+]c2ccccc2n1CCS(C)(=O)=O ZINC000045021834 180103438 /nfs/dbraw/zinc/10/34/38/180103438.db2.gz JVPNENWUCARLSA-UHFFFAOYSA-N 1 2 238.312 1.389 50 0 BDAALO Cc1[nH+]ccn1CCCc1nc(C2CC2)n[nH]1 ZINC000065372655 180247964 /nfs/dbraw/zinc/24/79/64/180247964.db2.gz VNAOHTPKPOIDEA-UHFFFAOYSA-N 1 2 231.303 1.820 50 0 BDAALO Cc1[nH+]ccn1CCCc1n[nH]c(C2CC2)n1 ZINC000065372655 180247968 /nfs/dbraw/zinc/24/79/68/180247968.db2.gz VNAOHTPKPOIDEA-UHFFFAOYSA-N 1 2 231.303 1.820 50 0 BDAALO Cc1[nH+]ccn1CCCc1nnc(C2CC2)[nH]1 ZINC000065372655 180247971 /nfs/dbraw/zinc/24/79/71/180247971.db2.gz VNAOHTPKPOIDEA-UHFFFAOYSA-N 1 2 231.303 1.820 50 0 BDAALO Cn1c2ccccc2[nH+]c1N1CCC(CO)CC1 ZINC000079048837 180621765 /nfs/dbraw/zinc/62/17/65/180621765.db2.gz RYJJCPYKJSKTNS-UHFFFAOYSA-N 1 2 245.326 1.782 50 0 BDAALO CCc1nc([C@H]2CCCN2Cc2[nH]cc[nH+]2)no1 ZINC000078806145 352740535 /nfs/dbraw/zinc/74/05/35/352740535.db2.gz QYVABPCEOASLHO-SECBINFHSA-N 1 2 247.302 1.692 50 0 BDAALO Cn1ccnc1C[NH+]1CCC(C(F)F)CC1 ZINC000334208604 352805341 /nfs/dbraw/zinc/80/53/41/352805341.db2.gz MBNJXRPEGPGBNY-UHFFFAOYSA-N 1 2 229.274 1.897 50 0 BDAALO CN(Cc1[nH]cc[nH+]1)c1ccc(F)cn1 ZINC000334300374 352937552 /nfs/dbraw/zinc/93/75/52/352937552.db2.gz UIKOIFHDCHLMBK-UHFFFAOYSA-N 1 2 206.224 1.580 50 0 BDAALO CC[C@@H]1CCCCN1C(=O)Cn1cc[nH+]c1 ZINC000040477628 358490924 /nfs/dbraw/zinc/49/09/24/358490924.db2.gz HBHWJGUSGSCJOI-LLVKDONJSA-N 1 2 221.304 1.674 50 0 BDAALO Cc1nn[nH]c1C(=O)NCc1c[nH+]c(C)cc1C ZINC000584898339 369045036 /nfs/dbraw/zinc/04/50/36/369045036.db2.gz VHLMEGURFQVCNT-UHFFFAOYSA-N 1 2 245.286 1.055 50 0 BDAALO CCCc1cc(C(=O)N2CC[NH+](C)CC2)no1 ZINC000021366118 371405096 /nfs/dbraw/zinc/40/50/96/371405096.db2.gz NOJKUZVOYMGGHY-UHFFFAOYSA-N 1 2 237.303 1.015 50 0 BDAALO COc1ccc2[nH+]c(NC[C@H](O)CO)ccc2c1 ZINC000133420461 372045571 /nfs/dbraw/zinc/04/55/71/372045571.db2.gz RLTFVESAIPOHHH-JTQLQIEISA-N 1 2 248.282 1.009 50 0 BDAALO CC(=O)NCCc1[nH+]ccn1Cc1ccccc1 ZINC000032314797 372179532 /nfs/dbraw/zinc/17/95/32/372179532.db2.gz IEVNXFBINFHBLH-UHFFFAOYSA-N 1 2 243.310 1.610 50 0 BDAALO O=C(Cn1cc[nH+]c1)NCc1cccs1 ZINC000029594164 182071900 /nfs/dbraw/zinc/07/19/00/182071900.db2.gz ZIKXLHTXPOHABV-UHFFFAOYSA-N 1 2 221.285 1.261 50 0 BDAALO O=C(NC1=[NH+]CCS1)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000004155861 182093624 /nfs/dbraw/zinc/09/36/24/182093624.db2.gz HTYLXNMMALQHHI-YIZRAAEISA-N 1 2 224.329 1.642 50 0 BDAALO CC(C)c1noc([C@@H](C)[N@@H+]2CCC[C@H](O)C2)n1 ZINC000040496430 373334049 /nfs/dbraw/zinc/33/40/49/373334049.db2.gz ACFLHGCGUWVCNI-ZJUUUORDSA-N 1 2 239.319 1.711 50 0 BDAALO CC(C)c1noc([C@@H](C)[N@H+]2CCC[C@H](O)C2)n1 ZINC000040496430 373334051 /nfs/dbraw/zinc/33/40/51/373334051.db2.gz ACFLHGCGUWVCNI-ZJUUUORDSA-N 1 2 239.319 1.711 50 0 BDAALO CC[C@@H](C)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000040510873 373408236 /nfs/dbraw/zinc/40/82/36/373408236.db2.gz FEVORZHBADRBOI-SNVBAGLBSA-N 1 2 235.331 1.810 50 0 BDAALO O=C(NCCn1cc[nH+]c1)Nc1ccc(F)cc1 ZINC000024367797 182214874 /nfs/dbraw/zinc/21/48/74/182214874.db2.gz QWHAFQXKOQZFRQ-UHFFFAOYSA-N 1 2 248.261 1.844 50 0 BDAALO O=C(NCCc1cn2c([nH+]1)CCCC2)C1CC1 ZINC000069463803 182210244 /nfs/dbraw/zinc/21/02/44/182210244.db2.gz MGLMSCBAWUTXSP-UHFFFAOYSA-N 1 2 233.315 1.288 50 0 BDAALO O=C(NCCn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000041125365 182216267 /nfs/dbraw/zinc/21/62/67/182216267.db2.gz PFVGCDFEXWLYIH-UHFFFAOYSA-N 1 2 249.701 1.967 50 0 BDAALO O=C1CNc2nc[nH+]c(NCc3ccco3)c2N1 ZINC000041121622 374112872 /nfs/dbraw/zinc/11/28/72/374112872.db2.gz PRQVEGCEUOZSDN-UHFFFAOYSA-N 1 2 245.242 1.046 50 0 BDAALO O=C1CNc2[nH+]cnc(NCc3ccco3)c2N1 ZINC000041121622 374112877 /nfs/dbraw/zinc/11/28/77/374112877.db2.gz PRQVEGCEUOZSDN-UHFFFAOYSA-N 1 2 245.242 1.046 50 0 BDAALO O=C(NCc1ccco1)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000225509614 182262124 /nfs/dbraw/zinc/26/21/24/182262124.db2.gz QFXNYRTWCFDCIM-SECBINFHSA-N 1 2 245.282 1.424 50 0 BDAALO O=C(NCc1ccco1)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000225509614 182262126 /nfs/dbraw/zinc/26/21/26/182262126.db2.gz QFXNYRTWCFDCIM-SECBINFHSA-N 1 2 245.282 1.424 50 0 BDAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)C1CC1 ZINC000028093211 182351575 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/nfs/dbraw/zinc/18/19/94/183181994.db2.gz GGJXBVDHOYDBPF-LBPRGKRZSA-N 1 2 244.294 1.933 50 0 BDAALO CCC[NH+]1CC(OC(=O)C2CCCC2)C1 ZINC000096013385 169185708 /nfs/dbraw/zinc/18/57/08/169185708.db2.gz ISCJLEYTDRIBGT-UHFFFAOYSA-N 1 2 211.305 1.814 50 0 BDAALO O=S(=O)(CC[NH+]1CCCC1)c1ccccc1 ZINC000000160829 383835592 /nfs/dbraw/zinc/83/55/92/383835592.db2.gz XPTVKCLAOTZHOT-UHFFFAOYSA-N 1 2 239.340 1.556 50 0 BDAALO C[C@H](CO)[N@H+](C)Cc1nccn1C(F)F ZINC000158392904 383906190 /nfs/dbraw/zinc/90/61/90/383906190.db2.gz ZAPVOGZNIOORBN-SSDOTTSWSA-N 1 2 219.235 1.091 50 0 BDAALO C[C@H](CO)[N@@H+](C)Cc1nccn1C(F)F ZINC000158392904 383906199 /nfs/dbraw/zinc/90/61/99/383906199.db2.gz ZAPVOGZNIOORBN-SSDOTTSWSA-N 1 2 219.235 1.091 50 0 BDAALO COC(=O)[C@@H](C)[N@@H+]1CCc2sccc2C1 ZINC000050499368 384064208 /nfs/dbraw/zinc/06/42/08/384064208.db2.gz WGGKJHDWUCHACR-MRVPVSSYSA-N 1 2 225.313 1.668 50 0 BDAALO COC(=O)[C@@H](C)[N@H+]1CCc2sccc2C1 ZINC000050499368 384064211 /nfs/dbraw/zinc/06/42/11/384064211.db2.gz WGGKJHDWUCHACR-MRVPVSSYSA-N 1 2 225.313 1.668 50 0 BDAALO Cc1nc(NCc2cccnc2N)c(C)c(C)[nH+]1 ZINC000091350627 384121214 /nfs/dbraw/zinc/12/12/14/384121214.db2.gz KKXQVHWLDLFZAP-UHFFFAOYSA-N 1 2 243.314 1.991 50 0 BDAALO CC(=O)Nc1ccc(-n2cc[nH+]c2)cc1 ZINC000006659409 384160680 /nfs/dbraw/zinc/16/06/80/384160680.db2.gz SLCNHWPKGYFGIJ-UHFFFAOYSA-N 1 2 201.229 1.831 50 0 BDAALO COC(=O)c1cc(F)c(-n2cc[nH+]c2)cc1N ZINC000042684267 384237184 /nfs/dbraw/zinc/23/71/84/384237184.db2.gz LPLOBTJUUSVLJS-UHFFFAOYSA-N 1 2 235.218 1.380 50 0 BDAALO CCOCC[N@H+](C)[C@H](C)c1nnc(C)[nH]1 ZINC000408521265 384288283 /nfs/dbraw/zinc/28/82/83/384288283.db2.gz NWVOOZJUOXEHBO-MRVPVSSYSA-N 1 2 212.297 1.142 50 0 BDAALO CCOCC[N@@H+](C)[C@H](C)c1nnc(C)[nH]1 ZINC000408521265 384288288 /nfs/dbraw/zinc/28/82/88/384288288.db2.gz NWVOOZJUOXEHBO-MRVPVSSYSA-N 1 2 212.297 1.142 50 0 BDAALO CCc1nc(C[NH2+][C@@H](C)[C@@H]2CCCO2)no1 ZINC000097111659 384374330 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ZSTDETNHCXMLRJ-UHFFFAOYSA-N 1 2 220.251 1.591 50 0 BDAALO Cc1[nH]c(C(=O)NCC2CC(F)(F)C2)c[nH+]1 ZINC000294413063 384782338 /nfs/dbraw/zinc/78/23/38/384782338.db2.gz XOYNQKWOGLBCOA-UHFFFAOYSA-N 1 2 229.230 1.493 50 0 BDAALO CC[C@H]1C[N@H+](CC=C(C)C)CCN1C[C@@H](C)O ZINC000072279719 384976535 /nfs/dbraw/zinc/97/65/35/384976535.db2.gz JCBPPCUWIIQAGL-KGLIPLIRSA-N 1 2 240.391 1.730 50 0 BDAALO CC[C@H]1C[N@@H+](CC=C(C)C)CCN1C[C@@H](C)O ZINC000072279719 384976541 /nfs/dbraw/zinc/97/65/41/384976541.db2.gz JCBPPCUWIIQAGL-KGLIPLIRSA-N 1 2 240.391 1.730 50 0 BDAALO CCOc1ncc(-n2cc[nH+]c2)cc1N ZINC000058041603 384980480 /nfs/dbraw/zinc/98/04/80/384980480.db2.gz WKUVMLXQMBDSSA-UHFFFAOYSA-N 1 2 204.233 1.248 50 0 BDAALO O=C1C2CC[NH+](CC2)[C@H]1Cc1ccc(O)cc1 ZINC000058185338 384988101 /nfs/dbraw/zinc/98/81/01/384988101.db2.gz UPKVQRDEINJYEY-ZDUSSCGKSA-N 1 2 231.295 1.598 50 0 BDAALO CC1(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)[NH2+]1 ZINC000060285704 385076493 /nfs/dbraw/zinc/07/64/93/385076493.db2.gz FSKBCFZVGSJXPH-LBPRGKRZSA-N 1 2 243.310 1.535 50 0 biogenic BDAALO Cc1c[nH+]cc(NCc2cn(C)nn2)c1 ZINC000227603491 385170743 /nfs/dbraw/zinc/17/07/43/385170743.db2.gz LULGBETYPCLPIE-UHFFFAOYSA-N 1 2 203.249 1.131 50 0 BDAALO O=c1c2ccc[nH]c-2cn1CCCn1cc[nH+]c1 ZINC000065403506 385307216 /nfs/dbraw/zinc/30/72/16/385307216.db2.gz PJMKXWXCUVIEBK-UHFFFAOYSA-N 1 2 242.282 1.324 50 0 BDAALO CC(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000012535219 385495389 /nfs/dbraw/zinc/49/53/89/385495389.db2.gz LLZIPBNWTJKZPO-GFCCVEGCSA-N 1 2 247.273 1.785 50 0 BDAALO CCN(CC)c1nc(N)cc(-c2ccncc2)[nH+]1 ZINC000215684183 385849203 /nfs/dbraw/zinc/84/92/03/385849203.db2.gz ZEHLRNWRXPECMU-UHFFFAOYSA-N 1 2 243.314 1.967 50 0 BDAALO Cc1noc(C)c1C[NH2+][C@@H](C)c1nccn1C ZINC000092328793 386361426 /nfs/dbraw/zinc/36/14/26/386361426.db2.gz BABBCYDOISGMFP-VIFPVBQESA-N 1 2 234.303 1.876 50 0 BDAALO CC(C)CCNc1[nH+]cnc2c1cnn2C ZINC000001577350 386986749 /nfs/dbraw/zinc/98/67/49/386986749.db2.gz RIWYLCOLZYFIRT-UHFFFAOYSA-N 1 2 219.292 1.821 50 0 BDAALO Cn1nccc1C[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000121257484 387321130 /nfs/dbraw/zinc/32/11/30/387321130.db2.gz FCWHYMOAQSKIIW-NSHDSACASA-N 1 2 245.330 1.523 50 0 BDAALO Cn1nccc1C[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000121257484 387321136 /nfs/dbraw/zinc/32/11/36/387321136.db2.gz FCWHYMOAQSKIIW-NSHDSACASA-N 1 2 245.330 1.523 50 0 BDAALO O=C1c2ccccc2C[C@@H]1C[NH+]1CCOCC1 ZINC000034146701 387411935 /nfs/dbraw/zinc/41/19/35/387411935.db2.gz HPGXJGKXCHIGCA-GFCCVEGCSA-N 1 2 231.295 1.374 50 0 BDAALO Cc1[nH+]c(CNC(=O)[C@H]2CC2(C)C)n(C)c1C ZINC000426588773 387581208 /nfs/dbraw/zinc/58/12/08/387581208.db2.gz AYELSDSMFATAHW-SNVBAGLBSA-N 1 2 235.331 1.699 50 0 BDAALO CCc1cc(N)[nH+]cc1Br ZINC000082382352 387855174 /nfs/dbraw/zinc/85/51/74/387855174.db2.gz MHTDGXBHFCKWTD-UHFFFAOYSA-N 1 2 201.067 1.989 50 0 BDAALO Cc1[nH]ncc1C[NH2+]C[C@@H](O)c1ccccc1 ZINC000036901748 388006804 /nfs/dbraw/zinc/00/68/04/388006804.db2.gz KVCSYGCEYTWUNU-CYBMUJFWSA-N 1 2 231.299 1.541 50 0 BDAALO Cc1[nH]ncc1C[NH2+][C@H](C)[C@H]1CCCO1 ZINC000036901701 388007139 /nfs/dbraw/zinc/00/71/39/388007139.db2.gz PLJXSSQMGLEBJH-MWLCHTKSSA-N 1 2 209.293 1.375 50 0 BDAALO CC(C)(C)c1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000007450416 388181053 /nfs/dbraw/zinc/18/10/53/388181053.db2.gz JMYQDPGIXRBTOC-UHFFFAOYSA-N 1 2 246.354 1.916 50 0 BDAALO CC(C)(C)c1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000007450416 388181057 /nfs/dbraw/zinc/18/10/57/388181057.db2.gz JMYQDPGIXRBTOC-UHFFFAOYSA-N 1 2 246.354 1.916 50 0 BDAALO Cc1nnc(C[N@@H+](C)[C@H](C)c2ccncc2)o1 ZINC000162442676 388351254 /nfs/dbraw/zinc/35/12/54/388351254.db2.gz YYMMSICAQOHFCV-SECBINFHSA-N 1 2 232.287 1.966 50 0 BDAALO Cc1nnc(C[N@H+](C)[C@H](C)c2ccncc2)o1 ZINC000162442676 388351255 /nfs/dbraw/zinc/35/12/55/388351255.db2.gz YYMMSICAQOHFCV-SECBINFHSA-N 1 2 232.287 1.966 50 0 BDAALO C/C=C/C=C/C(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000040087654 388412021 /nfs/dbraw/zinc/41/20/21/388412021.db2.gz LXSISIDRAORERR-YTXTXJHMSA-N 1 2 245.326 1.896 50 0 BDAALO COC(C)(C)CNc1nc[nH+]c(N)c1Cl ZINC000225480021 388714764 /nfs/dbraw/zinc/71/47/64/388714764.db2.gz RFHMRFIOEMZLGF-UHFFFAOYSA-N 1 2 230.699 1.549 50 0 BDAALO COC(C)(C)CNc1[nH+]cnc(N)c1Cl ZINC000225480021 388714767 /nfs/dbraw/zinc/71/47/67/388714767.db2.gz RFHMRFIOEMZLGF-UHFFFAOYSA-N 1 2 230.699 1.549 50 0 BDAALO CC(C)Cc1nc(COCc2[nH]cc[nH+]2)no1 ZINC000095990971 388802180 /nfs/dbraw/zinc/80/21/80/388802180.db2.gz FEIFNIHQNKBENM-UHFFFAOYSA-N 1 2 236.275 1.708 50 0 BDAALO CN(C)c1cc[nH+]c(NC(=O)c2cnsn2)c1 ZINC000096010794 388803491 /nfs/dbraw/zinc/80/34/91/388803491.db2.gz AMFLXHKCHWLZGZ-UHFFFAOYSA-N 1 2 249.299 1.251 50 0 BDAALO Cc1noc([C@@H](c2cccnc2)[NH+]2CCCC2)n1 ZINC000095388703 388766394 /nfs/dbraw/zinc/76/63/94/388766394.db2.gz RJKQMYBCIRLBTB-GFCCVEGCSA-N 1 2 244.298 1.958 50 0 BDAALO C[C@@H]1C[C@@H](C)CN(c2[nH+]cnc3c2cnn3C)C1 ZINC000004338757 132316418 /nfs/dbraw/zinc/31/64/18/132316418.db2.gz JTSXKGWYVCWGQO-NXEZZACHSA-N 1 2 245.330 1.846 50 0 BDAALO CC(=O)N1CCN(c2ccc([NH3+])cc2C)CC1 ZINC000006668147 132318250 /nfs/dbraw/zinc/31/82/50/132318250.db2.gz BTQJUUVJNALKTG-UHFFFAOYSA-N 1 2 233.315 1.246 50 0 BDAALO Cc1cc(N2C[C@@H](C)O[C@H](C)C2)nc[nH+]1 ZINC000011902801 132321011 /nfs/dbraw/zinc/32/10/11/132321011.db2.gz RWTKCJIJNSPGGQ-NXEZZACHSA-N 1 2 207.277 1.399 50 0 BDAALO COC(=O)[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000022123005 132332488 /nfs/dbraw/zinc/33/24/88/132332488.db2.gz QXFFVYUDKNWRSO-LBPRGKRZSA-N 1 2 248.326 1.370 50 0 BDAALO Cc1c[nH+]ccc1NC(=O)C1(CF)CCC1 ZINC000335344598 136065623 /nfs/dbraw/zinc/06/56/23/136065623.db2.gz JSOQNFNKOILEFJ-UHFFFAOYSA-N 1 2 222.263 1.890 50 0 BDAALO COc1ncccc1CN(C)Cc1[nH]cc(C)[nH+]1 ZINC000020450075 397965199 /nfs/dbraw/zinc/96/51/99/397965199.db2.gz LOMOWBYTLIMJBK-UHFFFAOYSA-N 1 2 246.314 1.754 50 0 BDAALO CCO[C@H](C)C(=O)NCc1cn2ccccc2[nH+]1 ZINC000058183128 398071896 /nfs/dbraw/zinc/07/18/96/398071896.db2.gz MOSTXZXTRBWHTK-SNVBAGLBSA-N 1 2 247.298 1.376 50 0 BDAALO CC(C)N1CC[C@H]([NH2+][C@@H](C)c2ncc[nH]2)C1=O ZINC000225634663 167024762 /nfs/dbraw/zinc/02/47/62/167024762.db2.gz JMDGKLUQNKUBDU-UWVGGRQHSA-N 1 2 236.319 1.070 50 0 BDAALO CC(C)OCCN1CCn2cc[nH+]c2C1 ZINC000097201448 167234993 /nfs/dbraw/zinc/23/49/93/167234993.db2.gz DNLXARWRCWHKSN-UHFFFAOYSA-N 1 2 209.293 1.124 50 0 BDAALO CC/C=C(\C)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000046888783 411086515 /nfs/dbraw/zinc/08/65/15/411086515.db2.gz XZZDOFXERQGOMA-JVOXIWMLSA-N 1 2 240.347 1.180 50 0 BDAALO CC/C=C(/C)C(=O)NCCn1cc[nH+]c1 ZINC000058363843 167827892 /nfs/dbraw/zinc/82/78/92/167827892.db2.gz BEZIQUVJYSYHNK-WMZJFQQLSA-N 1 2 207.277 1.356 50 0 BDAALO CC1CC[NH+](CC(=O)Nc2nccs2)CC1 ZINC000004832031 168179592 /nfs/dbraw/zinc/17/95/92/168179592.db2.gz QGYORQFNMRQKJA-UHFFFAOYSA-N 1 2 239.344 1.814 50 0 BDAALO CCOC(=O)C(F)(F)[C@H]([NH3+])c1ccccc1 ZINC000094568735 170188124 /nfs/dbraw/zinc/18/81/24/170188124.db2.gz NQYXLLDGNIARIB-SECBINFHSA-N 1 2 229.226 1.885 50 0 BDAALO CCOC(=O)[C@H]([NH3+])c1cccc(OCC)c1 ZINC000033407663 170276399 /nfs/dbraw/zinc/27/63/99/170276399.db2.gz GRWMGGLSOKMMBS-LLVKDONJSA-N 1 2 223.272 1.648 50 0 BDAALO CCOC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000040566608 170294517 /nfs/dbraw/zinc/29/45/17/170294517.db2.gz IOIXFIPWOQLKHR-UHFFFAOYSA-N 1 2 217.228 1.444 50 0 BDAALO CO[C@@](C)([C@H](C)Nc1cc[nH+]c(C)n1)C1CC1 ZINC000408521384 411671595 /nfs/dbraw/zinc/67/15/95/411671595.db2.gz RIOKADGFEVVCBC-ZANVPECISA-N 1 2 235.331 2.401 50 0 BDAALO CCCn1nccc1-c1cc(N(C)C)nc(N)[nH+]1 ZINC000426384010 411848669 /nfs/dbraw/zinc/84/86/69/411848669.db2.gz XFRYPPCDQKOXLM-UHFFFAOYSA-N 1 2 246.318 1.398 50 0 BDAALO CC[C@@H]1CO[C@H](C)C[N@@H+]1Cc1cc(C)on1 ZINC000040473982 171114217 /nfs/dbraw/zinc/11/42/17/171114217.db2.gz ATKXBYDWVGRQBY-ZYHUDNBSSA-N 1 2 224.304 1.982 50 0 BDAALO CC[C@@H]1CO[C@H](C)C[N@H+]1Cc1cc(C)on1 ZINC000040473982 171114218 /nfs/dbraw/zinc/11/42/18/171114218.db2.gz ATKXBYDWVGRQBY-ZYHUDNBSSA-N 1 2 224.304 1.982 50 0 BDAALO CC[C@H](C)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000036392136 171252267 /nfs/dbraw/zinc/25/22/67/171252267.db2.gz OBGNQHBKRIOZCU-JTQLQIEISA-N 1 2 235.331 1.810 50 0 BDAALO CCc1[nH+]c2ccc(C(=O)OC)cn2c1C ZINC000071405347 172012862 /nfs/dbraw/zinc/01/28/62/172012862.db2.gz CSHMKICMPFRBNI-UHFFFAOYSA-N 1 2 218.256 1.992 50 0 BDAALO CCn1cc[nH+]c1CNc1cnn(C)c1 ZINC000051921485 172226004 /nfs/dbraw/zinc/22/60/04/172226004.db2.gz AXQPYILYIUCNTF-UHFFFAOYSA-N 1 2 205.265 1.249 50 0 BDAALO CN(c1cc[nH+]c(C2CC2)n1)[C@H]1CCNC1=O ZINC000328829846 172951684 /nfs/dbraw/zinc/95/16/84/172951684.db2.gz UIZRRQXLUFZLEO-VIFPVBQESA-N 1 2 232.287 1.519 50 0 BDAALO CN1CC[NH+](C[C@H]2COc3ccccc3O2)CC1 ZINC000019590008 173084602 /nfs/dbraw/zinc/08/46/02/173084602.db2.gz GOYMLYFAPDSEEC-LBPRGKRZSA-N 1 2 248.326 1.074 50 0 biogenic BDAALO CN1CC[NH+](Cc2ccc(C=O)cc2)CC1 ZINC000020230851 173088282 /nfs/dbraw/zinc/08/82/82/173088282.db2.gz DJJFKXUSAXIMLS-UHFFFAOYSA-N 1 2 218.300 1.247 50 0 BDAALO COc1cccc([C@@H](O)C[NH+]2CCOCC2)c1 ZINC000019784989 175289126 /nfs/dbraw/zinc/28/91/26/175289126.db2.gz SDMCOOPVBFDCIB-ZDUSSCGKSA-N 1 2 237.299 1.061 50 0 BDAALO COc1ccccc1C[N@H+](CC(N)=O)C1CC1 ZINC000048581079 175325565 /nfs/dbraw/zinc/32/55/65/175325565.db2.gz VHCBUJMDCZDSHD-UHFFFAOYSA-N 1 2 234.299 1.145 50 0 BDAALO COc1ccccc1C[N@@H+](CC(N)=O)C1CC1 ZINC000048581079 175325567 /nfs/dbraw/zinc/32/55/67/175325567.db2.gz VHCBUJMDCZDSHD-UHFFFAOYSA-N 1 2 234.299 1.145 50 0 BDAALO C[C@@H]([NH2+][C@H]1C[C@@H](C)OC1=O)[C@H](C)n1cccn1 ZINC000106668587 176011429 /nfs/dbraw/zinc/01/14/29/176011429.db2.gz XLRCKWRJQOSDJY-ZNSHCXBVSA-N 1 2 237.303 1.126 50 0 BDAALO C[C@@H](c1ccccn1)[N@H+](C)CC(=O)N(C)C ZINC000095955081 176026938 /nfs/dbraw/zinc/02/69/38/176026938.db2.gz MCNPBQDCQSCOJA-JTQLQIEISA-N 1 2 221.304 1.163 50 0 BDAALO C[C@@H](c1ccccn1)[N@@H+](C)CC(=O)N(C)C ZINC000095955081 176026939 /nfs/dbraw/zinc/02/69/39/176026939.db2.gz MCNPBQDCQSCOJA-JTQLQIEISA-N 1 2 221.304 1.163 50 0 BDAALO C[C@@H]1COCC[N@@H+]1C[C@@H](O)c1ccccc1F ZINC000221354769 176337590 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/nfs/dbraw/zinc/48/76/54/487487654.db2.gz PBGWYKPGCBJRLJ-LBPRGKRZSA-N 1 2 249.358 1.945 50 0 BDAALO O=C(CCc1cccs1)NCCn1cc[nH+]c1 ZINC000048366661 490181511 /nfs/dbraw/zinc/18/15/11/490181511.db2.gz IREOMNRNCPPFGX-UHFFFAOYSA-N 1 2 249.339 1.694 50 0 BDAALO O=CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019636399 491063610 /nfs/dbraw/zinc/06/36/10/491063610.db2.gz LFZBVQYQGTVYDK-UHFFFAOYSA-N 1 2 238.718 1.614 50 0 BDAALO Cn1cccc1C(=O)NCc1c[nH+]cn1C1CC1 ZINC000670443411 491105729 /nfs/dbraw/zinc/10/57/29/491105729.db2.gz OOHQMCXPOJMESW-UHFFFAOYSA-N 1 2 244.298 1.487 50 0 BDAALO COC(=O)[C@H]([NH2+][C@@H]1CC[C@H](C)[C@@H](C)C1)[C@@H](C)O ZINC000241401163 523931039 /nfs/dbraw/zinc/93/10/39/523931039.db2.gz NBQKIPKEPMTKNT-PREPNJAASA-N 1 2 243.347 1.323 50 0 BDAALO C[C@@H]1C[C@@H]1Nc1cc(N2CCC[C@H]2CO)nc[nH+]1 ZINC000257365189 525331062 /nfs/dbraw/zinc/33/10/62/525331062.db2.gz FKGKJIIUDYNUFB-VWYCJHECSA-N 1 2 248.330 1.258 50 0 BDAALO C[C@@H]1C[C@@H]1Nc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000257365189 525331072 /nfs/dbraw/zinc/33/10/72/525331072.db2.gz FKGKJIIUDYNUFB-VWYCJHECSA-N 1 2 248.330 1.258 50 0 BDAALO Cc1nnc(CN(C)Cc2cc(C)cc(C)[nH+]2)[nH]1 ZINC000244884006 526524095 /nfs/dbraw/zinc/52/40/95/526524095.db2.gz YDIQMQCFYHJCHQ-UHFFFAOYSA-N 1 2 245.330 1.757 50 0 BDAALO CCc1nn(C)cc1C[NH+]1CC(OC(C)C)C1 ZINC000874435443 590109922 /nfs/dbraw/zinc/10/99/22/590109922.db2.gz SOTBKIAJSXUYAW-UHFFFAOYSA-N 1 2 237.347 1.592 50 0 BDAALO CCc1nc(N2CCO[C@@H](CCF)C2)cc[nH+]1 ZINC000884566923 591983146 /nfs/dbraw/zinc/98/31/46/591983146.db2.gz XOBMWIMKIJVPOF-JTQLQIEISA-N 1 2 239.294 1.604 50 0 BDAALO COC(=O)[C@@H](C)[NH2+][C@H]1CCC12CCCC2 ZINC000308846041 631911942 /nfs/dbraw/zinc/91/19/42/631911942.db2.gz AFELWDWICIZOPR-ZJUUUORDSA-N 1 2 211.305 1.860 50 0 BDAALO CCCCc1[nH]c(CN2C[C@@H](O)[C@H](F)C2)c[nH+]1 ZINC000952984857 644447972 /nfs/dbraw/zinc/44/79/72/644447972.db2.gz OHDVDZBGMIZHIU-GHMZBOCLSA-N 1 2 241.310 1.267 50 0 BDAALO CCCCc1[nH]cc(CN2C[C@@H](O)[C@H](F)C2)[nH+]1 ZINC000952984857 644447974 /nfs/dbraw/zinc/44/79/74/644447974.db2.gz OHDVDZBGMIZHIU-GHMZBOCLSA-N 1 2 241.310 1.267 50 0 BDAALO Cc1cc(NC[C@@H](O)CO)[nH+]c2ccccc12 ZINC000133476961 178164225 /nfs/dbraw/zinc/16/42/25/178164225.db2.gz GLEQXVJNZFQPOB-SNVBAGLBSA-N 1 2 232.283 1.308 50 0 BDAALO Nc1ccc2[nH]c[nH+]c2c1Br ZINC000004240074 342745210 /nfs/dbraw/zinc/74/52/10/342745210.db2.gz CPLQDWOMOJUITO-UHFFFAOYSA-N 1 2 212.050 1.908 50 0 BDAALO CC(C)(C)CC(=O)NC1=[NH+]CCS1 ZINC000004802710 342752292 /nfs/dbraw/zinc/75/22/92/342752292.db2.gz LKOGWHZBGUBICX-UHFFFAOYSA-N 1 2 200.307 1.642 50 0 BDAALO CC[C@@H](C)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000042533421 342777320 /nfs/dbraw/zinc/77/73/20/342777320.db2.gz QELWLZUVOUEGIM-NXEZZACHSA-N 1 2 209.293 1.434 50 0 BDAALO CCc1nnc(C[N@@H+]2CCSCC[C@@H]2C)[nH]1 ZINC000336327409 342803480 /nfs/dbraw/zinc/80/34/80/342803480.db2.gz FIXLIDYWHJQYOZ-VIFPVBQESA-N 1 2 240.376 1.695 50 0 BDAALO CCc1nnc(C[N@H+]2CCSCC[C@@H]2C)[nH]1 ZINC000336327409 342803482 /nfs/dbraw/zinc/80/34/82/342803482.db2.gz FIXLIDYWHJQYOZ-VIFPVBQESA-N 1 2 240.376 1.695 50 0 BDAALO CC(C)c1noc([C@@H](C)[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000107159343 398286971 /nfs/dbraw/zinc/28/69/71/398286971.db2.gz ACFLHGCGUWVCNI-NXEZZACHSA-N 1 2 239.319 1.711 50 0 BDAALO CC(C)c1noc([C@@H](C)[N@H+]2CCC[C@@H](O)C2)n1 ZINC000107159343 398286974 /nfs/dbraw/zinc/28/69/74/398286974.db2.gz ACFLHGCGUWVCNI-NXEZZACHSA-N 1 2 239.319 1.711 50 0 BDAALO C[C@@H](C(=O)Nc1nccs1)[NH+]1CCCCC1 ZINC000009096031 342807731 /nfs/dbraw/zinc/80/77/31/342807731.db2.gz IAKYTPIAKQVLMH-VIFPVBQESA-N 1 2 239.344 1.956 50 0 BDAALO CN(Cc1cscn1)Cc1[nH]cc[nH+]1 ZINC000111206729 398332037 /nfs/dbraw/zinc/33/20/37/398332037.db2.gz KRMNQYLNJLVXJQ-UHFFFAOYSA-N 1 2 208.290 1.498 50 0 BDAALO COC(=O)[C@@H]([NH3+])c1ccc(OC)c(Cl)c1 ZINC000019798618 342958194 /nfs/dbraw/zinc/95/81/94/342958194.db2.gz PUVDZKSTEYEUPO-VIFPVBQESA-N 1 2 229.663 1.521 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)C1CCCC1 ZINC000042511565 362005124 /nfs/dbraw/zinc/00/51/24/362005124.db2.gz ICFBMZAODVXRGJ-SNVBAGLBSA-N 1 2 221.304 1.578 50 0 BDAALO CC(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000023281393 343063332 /nfs/dbraw/zinc/06/33/32/343063332.db2.gz ZCJIZRICJWFWSF-UHFFFAOYSA-N 1 2 236.290 1.490 50 0 BDAALO CC(C)c1cc(C(=O)N2CC[NH+](C)CC2)no1 ZINC000013363719 362222167 /nfs/dbraw/zinc/22/21/67/362222167.db2.gz YLQQECWUVMLEMW-UHFFFAOYSA-N 1 2 237.303 1.186 50 0 BDAALO Cc1ccc(NC(=O)c2nnc(C[NH3+])s2)cc1 ZINC000047218823 343559315 /nfs/dbraw/zinc/55/93/15/343559315.db2.gz IFXNKKHBRLUGTI-UHFFFAOYSA-N 1 2 248.311 1.558 50 0 BDAALO O=C(C[NH+]1CCCCC1)OC[C@@H]1CCCO1 ZINC000005015340 344901545 /nfs/dbraw/zinc/90/15/45/344901545.db2.gz PEXPSUPFPUYPJR-NSHDSACASA-N 1 2 227.304 1.195 50 0 BDAALO O=C(NC1CCCCC1)N1CC(n2cc[nH+]c2)C1 ZINC000409421634 344969488 /nfs/dbraw/zinc/96/94/88/344969488.db2.gz VQTVQSAUDLZYLP-UHFFFAOYSA-N 1 2 248.330 1.782 50 0 BDAALO Cc1ccccc1-n1nnnc1C(C)(C)[NH+](C)C ZINC000035511671 179243785 /nfs/dbraw/zinc/24/37/85/179243785.db2.gz HVZJYQKJJMFBSL-UHFFFAOYSA-N 1 2 245.330 1.767 50 0 BDAALO Cc1cc(C)n(C[C@@H](C)[NH2+]Cc2ccn[nH]2)n1 ZINC000066990361 348743124 /nfs/dbraw/zinc/74/31/24/348743124.db2.gz AEQXPIOIWPOOIQ-SNVBAGLBSA-N 1 2 233.319 1.401 50 0 BDAALO Cc1nc(N(C)CCn2cccn2)c(C)c(C)[nH+]1 ZINC000091593327 179906001 /nfs/dbraw/zinc/90/60/01/179906001.db2.gz GQEZHNHNEMXPSF-UHFFFAOYSA-N 1 2 245.330 1.735 50 0 BDAALO Cc1[nH+]c2c(cc1Br)NCCN2 ZINC000115987871 180069325 /nfs/dbraw/zinc/06/93/25/180069325.db2.gz XWWXJBAANRSQOC-UHFFFAOYSA-N 1 2 228.093 1.990 50 0 BDAALO Cc1[nH+]c2n(c1C)CCN(CCOC(C)C)C2 ZINC000065463292 180109974 /nfs/dbraw/zinc/10/99/74/180109974.db2.gz RUGIFEWYYGJOCM-UHFFFAOYSA-N 1 2 237.347 1.741 50 0 BDAALO Cc1[nH+]c2ccccc2n1CC(=O)NC1CC1 ZINC000005627941 180102752 /nfs/dbraw/zinc/10/27/52/180102752.db2.gz NVKWLZZVDYXFBD-UHFFFAOYSA-N 1 2 229.283 1.623 50 0 BDAALO Cc1ncc(C[NH+]2CC(n3cccn3)C2)s1 ZINC000071878988 180141443 /nfs/dbraw/zinc/14/14/43/180141443.db2.gz PJMMUAGVZXXGEB-UHFFFAOYSA-N 1 2 234.328 1.705 50 0 BDAALO CCCC(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000044868562 352468462 /nfs/dbraw/zinc/46/84/62/352468462.db2.gz ABYZURFALVUPHC-UHFFFAOYSA-N 1 2 247.342 1.526 50 0 BDAALO C[C@H]1C[N@H+](Cc2ncccn2)CCC1(F)F ZINC000334176043 352761284 /nfs/dbraw/zinc/76/12/84/352761284.db2.gz ADGHSTRFBAMOCW-VIFPVBQESA-N 1 2 227.258 1.954 50 0 BDAALO C[C@H]1C[N@@H+](Cc2ncccn2)CCC1(F)F ZINC000334176043 352761287 /nfs/dbraw/zinc/76/12/87/352761287.db2.gz ADGHSTRFBAMOCW-VIFPVBQESA-N 1 2 227.258 1.954 50 0 BDAALO Cc1[nH]c(C(=O)N[C@@H]2CC[C@H](F)C2)c[nH+]1 ZINC000334503300 353344184 /nfs/dbraw/zinc/34/41/84/353344184.db2.gz VUKZIUFAKIAFFK-JGVFFNPUSA-N 1 2 211.240 1.339 50 0 BDAALO Fc1cnccc1C[NH+]1CCSCC1 ZINC000336228327 181020529 /nfs/dbraw/zinc/02/05/29/181020529.db2.gz BMUXSFKJCXWCAE-UHFFFAOYSA-N 1 2 212.293 1.770 50 0 BDAALO O=C(C[NH+]1CCCCC1)OC[C@H]1CCCO1 ZINC000005015342 353866331 /nfs/dbraw/zinc/86/63/31/353866331.db2.gz PEXPSUPFPUYPJR-LLVKDONJSA-N 1 2 227.304 1.195 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)Nc1ccccn1 ZINC000047028558 355318134 /nfs/dbraw/zinc/31/81/34/355318134.db2.gz BZXRUIAFRRFPOS-SNVBAGLBSA-N 1 2 245.286 1.488 50 0 BDAALO Cn1ccnc1C[NH2+][C@@H]1c2ccccc2C[C@@H]1O ZINC000085334679 538538822 /nfs/dbraw/zinc/53/88/22/538538822.db2.gz YUPXNMPAAFRBQP-GXTWGEPZSA-N 1 2 243.310 1.168 50 0 BDAALO NC(=S)Cc1[nH+]ccn1Cc1ccccc1 ZINC000036379647 181317371 /nfs/dbraw/zinc/31/73/71/181317371.db2.gz ODXASKUUWFZWQI-UHFFFAOYSA-N 1 2 231.324 1.760 50 0 BDAALO CN(C)C(=O)C[N@H+](C)Cc1nc2ccccc2o1 ZINC000036396711 361081996 /nfs/dbraw/zinc/08/19/96/361081996.db2.gz PREGSMXUKHNQJU-UHFFFAOYSA-N 1 2 247.298 1.348 50 0 BDAALO CN(C)C(=O)C[N@@H+](C)Cc1nc2ccccc2o1 ZINC000036396711 361082002 /nfs/dbraw/zinc/08/20/02/361082002.db2.gz PREGSMXUKHNQJU-UHFFFAOYSA-N 1 2 247.298 1.348 50 0 BDAALO CC1CC[NH+](Cn2ncn(C)c2=S)CC1 ZINC000032888155 541501909 /nfs/dbraw/zinc/50/19/09/541501909.db2.gz PAVLHQHYQZASSC-UHFFFAOYSA-N 1 2 226.349 1.640 50 0 BDAALO FCC1CN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000390832220 371238801 /nfs/dbraw/zinc/23/88/01/371238801.db2.gz YBJXTPXOQRAWRU-UHFFFAOYSA-N 1 2 205.236 1.969 50 0 BDAALO CCCc1cc(C(=O)NCCc2[nH]cc[nH+]2)[nH]n1 ZINC000172993858 373112426 /nfs/dbraw/zinc/11/24/26/373112426.db2.gz SESPIAXHAUQFAV-UHFFFAOYSA-N 1 2 247.302 1.058 50 0 BDAALO CC(C)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000040510872 373408222 /nfs/dbraw/zinc/40/82/22/373408222.db2.gz WJNYVULPWWLYRV-UHFFFAOYSA-N 1 2 221.304 1.420 50 0 BDAALO CCc1ccc(C(=O)N[C@@H](C)Cn2cc[nH+]c2)o1 ZINC000040522660 373446812 /nfs/dbraw/zinc/44/68/12/373446812.db2.gz QRSCHTJMOLROSK-JTQLQIEISA-N 1 2 247.298 1.857 50 0 BDAALO O=C(NCCCn1cc[nH+]c1)c1ccsc1 ZINC000048313853 182179285 /nfs/dbraw/zinc/17/92/85/182179285.db2.gz ZFIGPOTZTMSFCL-UHFFFAOYSA-N 1 2 235.312 1.765 50 0 BDAALO O=C(NCCc1cn2ccccc2[nH+]1)C1CCC1 ZINC000023319390 182210498 /nfs/dbraw/zinc/21/04/98/182210498.db2.gz CMLUSHMUUSWTMU-UHFFFAOYSA-N 1 2 243.310 1.793 50 0 BDAALO Cc1cc(C(=O)NCCn2cc[nH+]c2)c(C)s1 ZINC000041904547 374213582 /nfs/dbraw/zinc/21/35/82/374213582.db2.gz GTZWBRLEHKJHOE-UHFFFAOYSA-N 1 2 249.339 1.991 50 0 BDAALO O=C(N[C@H]1CCN(c2cccc[nH+]2)C1)C1CC1 ZINC000152763478 182336718 /nfs/dbraw/zinc/33/67/18/182336718.db2.gz NXBLSDAOONIQJM-NSHDSACASA-N 1 2 231.299 1.187 50 0 BDAALO CCOCC[N@H+](C)Cc1snnc1C ZINC000328595992 170391457 /nfs/dbraw/zinc/39/14/57/170391457.db2.gz MQHVIDKBZDBQOJ-UHFFFAOYSA-N 1 2 215.322 1.315 50 0 BDAALO CCOCC[N@@H+](C)Cc1snnc1C ZINC000328595992 170391460 /nfs/dbraw/zinc/39/14/60/170391460.db2.gz MQHVIDKBZDBQOJ-UHFFFAOYSA-N 1 2 215.322 1.315 50 0 BDAALO O=c1cc(Cn2cc[nH+]c2)c2cc(O)ccc2o1 ZINC000003985142 182995185 /nfs/dbraw/zinc/99/51/85/182995185.db2.gz OQXIVXGBNSOXKJ-UHFFFAOYSA-N 1 2 242.234 1.743 50 0 biogenic BDAALO OC1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000000214213 183028776 /nfs/dbraw/zinc/02/87/76/183028776.db2.gz OGCBYYLMPLGNSQ-UHFFFAOYSA-N 1 2 227.254 1.922 50 0 BDAALO OC1CC[NH+](Cc2nc(-c3ccco3)no2)CC1 ZINC000029974694 183031445 /nfs/dbraw/zinc/03/14/45/183031445.db2.gz PWCHGMUZTZSWKC-UHFFFAOYSA-N 1 2 249.270 1.286 50 0 BDAALO ONc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000008762645 183172771 /nfs/dbraw/zinc/17/27/71/183172771.db2.gz VJYBYDLKNGYSLJ-UHFFFAOYSA-N 1 2 227.227 1.617 50 0 BDAALO CCCN(Cc1nc(C)no1)Cc1[nH+]ccn1C ZINC000299799280 169181634 /nfs/dbraw/zinc/18/16/34/169181634.db2.gz SCHRSYSRADYICJ-UHFFFAOYSA-N 1 2 249.318 1.524 50 0 BDAALO CCCN1CC[NH+](CCOCC)CC1 ZINC000070979601 169203556 /nfs/dbraw/zinc/20/35/56/169203556.db2.gz CPMXGSPKRRHRNM-UHFFFAOYSA-N 1 2 200.326 1.051 50 0 BDAALO COc1cc(C)[nH+]c(Cn2ccc(C)cc2=O)c1 ZINC000089700612 383987156 /nfs/dbraw/zinc/98/71/56/383987156.db2.gz PQEXBEBWLMITSX-UHFFFAOYSA-N 1 2 244.294 1.917 50 0 BDAALO C[C@@H]1CCN(Cc2c[nH+]cn2C)CC1(F)F ZINC000334852762 383969388 /nfs/dbraw/zinc/96/93/88/383969388.db2.gz ZSBZIMGQUYOPGR-SECBINFHSA-N 1 2 229.274 1.897 50 0 BDAALO CC(C)(C)OC(=O)[C@@H]([NH3+])c1ccncc1 ZINC000090587210 384062836 /nfs/dbraw/zinc/06/28/36/384062836.db2.gz TWWJJUHZTPNNBP-VIFPVBQESA-N 1 2 208.261 1.423 50 0 BDAALO COc1cc(N)[nH+]cc1Br ZINC000071256016 384157215 /nfs/dbraw/zinc/15/72/15/384157215.db2.gz TWXZYWWOMADXFJ-UHFFFAOYSA-N 1 2 203.039 1.435 50 0 BDAALO Cc1ncccc1CN(C)Cc1[nH+]ccn1C ZINC000097377024 384182681 /nfs/dbraw/zinc/18/26/81/384182681.db2.gz ZEJTVQUMZRCXCG-UHFFFAOYSA-N 1 2 230.315 1.756 50 0 BDAALO CC(C)(C)OC(=O)N1CCn2c[nH+]cc2C1 ZINC000071864482 384183930 /nfs/dbraw/zinc/18/39/30/384183930.db2.gz SXNFMTYTTHEPLJ-UHFFFAOYSA-N 1 2 223.276 1.634 50 0 BDAALO COCCn1c(CCCO)[nH+]c2ccccc21 ZINC000012546501 384326575 /nfs/dbraw/zinc/32/65/75/384326575.db2.gz RRVPJKMSXYBUGU-UHFFFAOYSA-N 1 2 234.299 1.608 50 0 BDAALO c1cc(C[NH+]2CCN(c3ccccc3)CC2)on1 ZINC000078309087 384439691 /nfs/dbraw/zinc/43/96/91/384439691.db2.gz FPWGKQRTTVEDHL-UHFFFAOYSA-N 1 2 243.310 1.997 50 0 BDAALO Cc1noc(-c2coc(C[NH+]3CCOCC3)c2)n1 ZINC000096165868 384441087 /nfs/dbraw/zinc/44/10/87/384441087.db2.gz PVJWHMILGMXRSG-UHFFFAOYSA-N 1 2 249.270 1.470 50 0 BDAALO c1ccc2c(c1)CC[C@@H]([NH2+]N1CCOCC1)C2 ZINC000019169872 384509725 /nfs/dbraw/zinc/50/97/25/384509725.db2.gz HOJOUYDDNZUIKJ-CQSZACIVSA-N 1 2 232.327 1.381 50 0 BDAALO Cc1ccc(NC(=O)N[C@@H]2CCO[C@@H]2C)c(C)[nH+]1 ZINC000270700435 384551760 /nfs/dbraw/zinc/55/17/60/384551760.db2.gz ZFMOACWKOVXCDC-ZYHUDNBSSA-N 1 2 249.314 1.997 50 0 BDAALO COC(=O)c1ccc(C[NH+]2CCC(=O)CC2)cc1 ZINC000020302783 384612602 /nfs/dbraw/zinc/61/26/02/384612602.db2.gz KWNMPBHHMPXVQP-UHFFFAOYSA-N 1 2 247.294 1.638 50 0 BDAALO CCOc1ccccc1NC(=O)Cn1cc[nH+]c1 ZINC000010809256 384717668 /nfs/dbraw/zinc/71/76/68/384717668.db2.gz QRAGBCPETPCJLR-UHFFFAOYSA-N 1 2 245.282 1.921 50 0 BDAALO Cn1cc[nH+]c1CCNC(=O)[C@H]1CC=CCC1 ZINC000058078086 384985431 /nfs/dbraw/zinc/98/54/31/384985431.db2.gz SLIWRMRCXCHIQA-NSHDSACASA-N 1 2 233.315 1.435 50 0 BDAALO COC(=O)Cc1[nH]c2cc(C)c(C)cc2[nH+]1 ZINC000086436008 385017959 /nfs/dbraw/zinc/01/79/59/385017959.db2.gz QPNJUIKXCWFLCQ-UHFFFAOYSA-N 1 2 218.256 1.895 50 0 BDAALO Cn1c2ccc(N)cc2[nH+]c1[C@@H](O)C(C)(C)CO ZINC000217043427 385876802 /nfs/dbraw/zinc/87/68/02/385876802.db2.gz RKNODROCANLZCH-LLVKDONJSA-N 1 2 249.314 1.207 50 0 BDAALO CCOC(=O)[C@H]([NH3+])[C@H](O)c1ccc(Cl)cc1 ZINC000085274691 386964151 /nfs/dbraw/zinc/96/41/51/386964151.db2.gz JPICESXBDBFKHF-NXEZZACHSA-N 1 2 243.690 1.264 50 0 BDAALO O=C(C1CC1)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000121059099 387476061 /nfs/dbraw/zinc/47/60/61/387476061.db2.gz GVONVXZBMCHAGG-LBPRGKRZSA-N 1 2 232.283 1.471 50 0 BDAALO CS(=O)(=O)CC[N@@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000065536664 388085070 /nfs/dbraw/zinc/08/50/70/388085070.db2.gz NLFQNCOBGIXXIW-LLVKDONJSA-N 1 2 242.344 1.196 50 0 BDAALO CS(=O)(=O)CC[N@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000065536664 388085072 /nfs/dbraw/zinc/08/50/72/388085072.db2.gz NLFQNCOBGIXXIW-LLVKDONJSA-N 1 2 242.344 1.196 50 0 BDAALO Cc1nc(C[NH2+][C@@H]2CCCSC2)no1 ZINC000170091558 388258255 /nfs/dbraw/zinc/25/82/55/388258255.db2.gz WNYPQROIDMIQAX-MRVPVSSYSA-N 1 2 213.306 1.363 50 0 BDAALO Cc1ccc(NC(=O)Cn2cc[nH+]c2)c(O)c1 ZINC000089623469 388355947 /nfs/dbraw/zinc/35/59/47/388355947.db2.gz BUOKEKOBLNYSOI-UHFFFAOYSA-N 1 2 231.255 1.536 50 0 BDAALO Cc1ccc(C(=O)NCCn2cc[nH+]c2)o1 ZINC000041979458 388441471 /nfs/dbraw/zinc/44/14/71/388441471.db2.gz ROBMHZSJNXBGDX-UHFFFAOYSA-N 1 2 219.244 1.215 50 0 BDAALO Cc1cnn(C2C[NH+](Cc3c(C)noc3C)C2)c1 ZINC000071876741 388447283 /nfs/dbraw/zinc/44/72/83/388447283.db2.gz ZASFSXGKLDXEPW-UHFFFAOYSA-N 1 2 246.314 1.853 50 0 BDAALO CC(C)=CC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000040489526 388417860 /nfs/dbraw/zinc/41/78/60/388417860.db2.gz NILZZGNDGFJCIA-UHFFFAOYSA-N 1 2 243.310 1.959 50 0 BDAALO Cn1ncc2c1nc[nH+]c2NCc1ccccn1 ZINC000009532152 388437229 /nfs/dbraw/zinc/43/72/29/388437229.db2.gz QPMBGHHNOYFJOS-UHFFFAOYSA-N 1 2 240.270 1.370 50 0 BDAALO Cn1ncc2c1nc[nH+]c2NCc1ccncc1 ZINC000009532170 388437308 /nfs/dbraw/zinc/43/73/08/388437308.db2.gz HPNLQHRDESJQJD-UHFFFAOYSA-N 1 2 240.270 1.370 50 0 BDAALO Cc1cc(N2CCOC[C@@H]2C2CC2)nc[nH+]1 ZINC000095939886 388792054 /nfs/dbraw/zinc/79/20/54/388792054.db2.gz IYRHVHHXSYVRFB-LLVKDONJSA-N 1 2 219.288 1.400 50 0 BDAALO CCO[C@@H](C)C(=O)N[C@@H](CC)c1[nH]cc[nH+]1 ZINC000095945623 388791157 /nfs/dbraw/zinc/79/11/57/388791157.db2.gz KARUGCHZUKHTRZ-IUCAKERBSA-N 1 2 225.292 1.402 50 0 BDAALO COC(=O)C[NH2+][C@H](C)[C@@H](C)c1ccccc1 ZINC000097048973 388831964 /nfs/dbraw/zinc/83/19/64/388831964.db2.gz ARTKWCPLJQVDMM-GHMZBOCLSA-N 1 2 221.300 1.941 50 0 BDAALO c1ccc2c(c1)[nH+]ncc2N1CCOCC1 ZINC000041123492 132349404 /nfs/dbraw/zinc/34/94/04/132349404.db2.gz CLTAPFLVWHZEAM-UHFFFAOYSA-N 1 2 215.256 1.466 50 0 BDAALO Cc1[nH]ncc1C[NH2+][C@@H](C)Cn1cccn1 ZINC000037155858 397992140 /nfs/dbraw/zinc/99/21/40/397992140.db2.gz LTJMABAOHZRTMN-VIFPVBQESA-N 1 2 219.292 1.093 50 0 BDAALO CCOc1ccc2c(c1)C[N@H+]([C@@H](C)C(N)=O)CC2 ZINC000058178006 398072147 /nfs/dbraw/zinc/07/21/47/398072147.db2.gz RKSONJMLVSRQFH-JTQLQIEISA-N 1 2 248.326 1.317 50 0 BDAALO CCOc1ccc2c(c1)C[N@@H+]([C@@H](C)C(N)=O)CC2 ZINC000058178006 398072150 /nfs/dbraw/zinc/07/21/50/398072150.db2.gz RKSONJMLVSRQFH-JTQLQIEISA-N 1 2 248.326 1.317 50 0 BDAALO CC(C)C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000044868557 411141161 /nfs/dbraw/zinc/14/11/61/411141161.db2.gz XHKFRXWVQIGMJK-UHFFFAOYSA-N 1 2 247.342 1.382 50 0 BDAALO CC/C=C(\C)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000046888785 411087202 /nfs/dbraw/zinc/08/72/02/411087202.db2.gz XZZDOFXERQGOMA-JXDHDYMSSA-N 1 2 240.347 1.180 50 0 BDAALO Cc1nonc1C(=O)Nc1ccc[nH+]c1N(C)C ZINC000089556414 411273588 /nfs/dbraw/zinc/27/35/88/411273588.db2.gz IMJKHYVLXDDVNG-UHFFFAOYSA-N 1 2 247.258 1.091 50 0 BDAALO CCOC(=O)[C@H](C)[N@@H+]1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000328588767 170267593 /nfs/dbraw/zinc/26/75/93/170267593.db2.gz OSFXFTNHHMORHX-SCVCMEIPSA-N 1 2 241.331 1.437 50 0 BDAALO CCOC(=O)[C@H](C)[N@H+]1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000328588767 170267594 /nfs/dbraw/zinc/26/75/94/170267594.db2.gz OSFXFTNHHMORHX-SCVCMEIPSA-N 1 2 241.331 1.437 50 0 BDAALO CC[C@@H]1CO[C@H](C)C[N@@H+]1CC(=O)N(CC)CC ZINC000044888963 171111672 /nfs/dbraw/zinc/11/16/72/171111672.db2.gz UYJRIEJMJMSBQQ-VXGBXAGGSA-N 1 2 242.363 1.354 50 0 BDAALO CC[C@@H]1CO[C@H](C)C[N@H+]1CC(=O)N(CC)CC ZINC000044888963 171111674 /nfs/dbraw/zinc/11/16/74/171111674.db2.gz UYJRIEJMJMSBQQ-VXGBXAGGSA-N 1 2 242.363 1.354 50 0 BDAALO CCc1nc(C[NH2+][C@@H](C)[C@H]2CCCO2)no1 ZINC000097111665 171985567 /nfs/dbraw/zinc/98/55/67/171985567.db2.gz VQAOHBIKWULRMU-DTWKUNHWSA-N 1 2 225.292 1.289 50 0 BDAALO CCc1nc([C@@H](C)[NH2+]CC(=O)N(C)C)cs1 ZINC000097374470 172002014 /nfs/dbraw/zinc/00/20/14/172002014.db2.gz KUHHFLSFZMOGKL-MRVPVSSYSA-N 1 2 241.360 1.444 50 0 BDAALO CCc1[nH+]c2ccccc2n1CC(=O)N(C)C ZINC000040456761 172014038 /nfs/dbraw/zinc/01/40/38/172014038.db2.gz DJRHYBTZHAKBCB-UHFFFAOYSA-N 1 2 231.299 1.687 50 0 BDAALO CCn1ccnc1C[NH2+]Cc1ccco1 ZINC000004243943 172224240 /nfs/dbraw/zinc/22/42/40/172224240.db2.gz VYJICGDAGQVIIK-UHFFFAOYSA-N 1 2 205.261 1.786 50 0 BDAALO CNC(=O)CSc1[nH+]cc2ccccn21 ZINC000024715524 173280151 /nfs/dbraw/zinc/28/01/51/173280151.db2.gz KXNXPOXFVRKIJH-UHFFFAOYSA-N 1 2 221.285 1.172 50 0 BDAALO COC(=O)[C@@H]1C[C@H](Oc2cccc(C)c2)C[NH2+]1 ZINC000014632553 173748117 /nfs/dbraw/zinc/74/81/17/173748117.db2.gz OPAQLLWYAKCUFH-RYUDHWBXSA-N 1 2 235.283 1.277 50 0 BDAALO C[C@@H](C(=O)Nc1nccs1)[NH+]1CCCC1 ZINC000010495425 175622551 /nfs/dbraw/zinc/62/25/51/175622551.db2.gz JMNVLRKNMIMETM-QMMMGPOBSA-N 1 2 225.317 1.566 50 0 BDAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C)CC1 ZINC000019866534 176005390 /nfs/dbraw/zinc/00/53/90/176005390.db2.gz UMCFTSGCMZDNOL-GFCCVEGCSA-N 1 2 248.326 1.228 50 0 BDAALO C[C@@H](c1cc(F)ccc1F)[N@H+](C)CC(N)=O ZINC000052075196 176012589 /nfs/dbraw/zinc/01/25/89/176012589.db2.gz AGGDHGMIRYGKGP-ZETCQYMHSA-N 1 2 228.242 1.443 50 0 BDAALO C[C@@H](c1cc(F)ccc1F)[N@@H+](C)CC(N)=O ZINC000052075196 176012591 /nfs/dbraw/zinc/01/25/91/176012591.db2.gz AGGDHGMIRYGKGP-ZETCQYMHSA-N 1 2 228.242 1.443 50 0 BDAALO C[C@H]1C[N@H+](CC(=O)NCc2ccccc2)CCO1 ZINC000041194304 177243447 /nfs/dbraw/zinc/24/34/47/177243447.db2.gz RYHTXSFAEIXQIV-LBPRGKRZSA-N 1 2 248.326 1.024 50 0 BDAALO C[C@H]1C[N@@H+](CC(=O)NCc2ccccc2)CCO1 ZINC000041194304 177243448 /nfs/dbraw/zinc/24/34/48/177243448.db2.gz RYHTXSFAEIXQIV-LBPRGKRZSA-N 1 2 248.326 1.024 50 0 BDAALO C[C@@H]1C[N@@H+](C[C@@H](O)C(F)(F)F)C[C@H](C)O1 ZINC000020246614 177257326 /nfs/dbraw/zinc/25/73/26/177257326.db2.gz WVPXEOVLFHYBAJ-GJMOJQLCSA-N 1 2 227.226 1.019 50 0 BDAALO C[C@@H]1C[N@H+](C[C@@H](O)C(F)(F)F)C[C@H](C)O1 ZINC000020246614 177257327 /nfs/dbraw/zinc/25/73/27/177257327.db2.gz WVPXEOVLFHYBAJ-GJMOJQLCSA-N 1 2 227.226 1.019 50 0 BDAALO C[C@H]1C[N@H+](Cc2cc[nH]n2)CCC1(F)F ZINC000291451309 177261861 /nfs/dbraw/zinc/26/18/61/177261861.db2.gz CMDQLZVNUJKTSK-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[N@@H+](Cc2cc[nH]n2)CCC1(F)F ZINC000291451309 177261862 /nfs/dbraw/zinc/26/18/62/177261862.db2.gz CMDQLZVNUJKTSK-QMMMGPOBSA-N 1 2 215.247 1.887 50 0 BDAALO C[C@H]1C[C@H](C)C[NH+](Cn2ncn(C)c2=S)C1 ZINC000003258232 177358797 /nfs/dbraw/zinc/35/87/97/177358797.db2.gz FATKEDMXBKALTO-UWVGGRQHSA-N 1 2 240.376 1.886 50 0 BDAALO C[C@H]1C[C@H]1C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000023319434 177377264 /nfs/dbraw/zinc/37/72/64/177377264.db2.gz XFGIDHOSDUFSFW-CMPLNLGQSA-N 1 2 243.310 1.649 50 0 BDAALO Cc1c[nH]c([C@H](C)NC(=O)c2ncoc2C)[nH+]1 ZINC000534635586 323156970 /nfs/dbraw/zinc/15/69/70/323156970.db2.gz QEKXOQHGJVAPHM-ZETCQYMHSA-N 1 2 234.259 1.506 50 0 BDAALO CCCn1cc[nH+]c1CNC(=O)CSCC ZINC000534648394 323158185 /nfs/dbraw/zinc/15/81/85/323158185.db2.gz PYGVVJPXRFUIMO-UHFFFAOYSA-N 1 2 241.360 1.662 50 0 BDAALO Cc1cc(C[NH+]2CCC(c3nc[nH]n3)CC2)on1 ZINC000670469759 487524801 /nfs/dbraw/zinc/52/48/01/487524801.db2.gz WRPPQZNEMVAYFJ-UHFFFAOYSA-N 1 2 247.302 1.481 50 0 BDAALO Cn1cccc1C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857992012 588929945 /nfs/dbraw/zinc/92/99/45/588929945.db2.gz RIHDLTQBLQBMSY-VIFPVBQESA-N 1 2 230.271 1.096 50 0 BDAALO C=CC(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000848979580 588423310 /nfs/dbraw/zinc/42/33/10/588423310.db2.gz RYXSUYRRRDJNMV-UHFFFAOYSA-N 1 2 248.301 1.656 50 0 BDAALO C[C@]12CC[N@H+](Cc3cnn[nH]3)C[C@H]1C2(F)F ZINC000336275604 635125412 /nfs/dbraw/zinc/12/54/12/635125412.db2.gz XGSKPDKVGOHKHZ-BDAKNGLRSA-N 1 2 228.246 1.282 50 0 BDAALO C[C@]12CC[N@@H+](Cc3cnn[nH]3)C[C@H]1C2(F)F ZINC000336275604 635125416 /nfs/dbraw/zinc/12/54/16/635125416.db2.gz XGSKPDKVGOHKHZ-BDAKNGLRSA-N 1 2 228.246 1.282 50 0 BDAALO COc1cc(-n2cc[nH+]c2)cc(OC)c1OC ZINC000034586709 711971882 /nfs/dbraw/zinc/97/18/82/711971882.db2.gz MJSGLWFDTOTSBO-UHFFFAOYSA-N 1 2 234.255 1.898 50 0 BDAALO C[NH+](C)[C@@H]1C=CC[C@@H]2[C@@H]1S(=O)(=O)C2(C)C ZINC000101093873 262790952 /nfs/dbraw/zinc/79/09/52/262790952.db2.gz BEQUQTVFBHNPGH-BBBLOLIVSA-N 1 2 229.345 1.068 50 0 BDAALO Cc1cc(NC(CO)CO)[nH+]c2ccccc12 ZINC000096427249 178153573 /nfs/dbraw/zinc/15/35/73/178153573.db2.gz XKASGQARGDLILR-UHFFFAOYSA-N 1 2 232.283 1.308 50 0 BDAALO COC(=O)[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000037187913 361737751 /nfs/dbraw/zinc/73/77/51/361737751.db2.gz TXWIBOZDZCOFBL-SNVBAGLBSA-N 1 2 219.284 1.606 50 0 BDAALO COC(=O)[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC000037187913 361737758 /nfs/dbraw/zinc/73/77/58/361737758.db2.gz TXWIBOZDZCOFBL-SNVBAGLBSA-N 1 2 219.284 1.606 50 0 BDAALO Cc1cc(OCC(N)=O)c2ccccc2[nH+]1 ZINC000192192723 178209567 /nfs/dbraw/zinc/20/95/67/178209567.db2.gz HQQHZLXVJKBHDJ-UHFFFAOYSA-N 1 2 216.240 1.407 50 0 BDAALO CCn1nccc1C[N@@H+]1C[C@H](C)OCC1(C)C ZINC000097377065 342792128 /nfs/dbraw/zinc/79/21/28/342792128.db2.gz ASNDWHDYRRVSFD-NSHDSACASA-N 1 2 237.347 1.902 50 0 BDAALO CCn1nccc1C[N@H+]1C[C@H](C)OCC1(C)C ZINC000097377065 342792130 /nfs/dbraw/zinc/79/21/30/342792130.db2.gz ASNDWHDYRRVSFD-NSHDSACASA-N 1 2 237.347 1.902 50 0 BDAALO CN(C)c1cc(NC[C@H]2CCCO2)[nH+]cn1 ZINC000032592969 342854180 /nfs/dbraw/zinc/85/41/80/342854180.db2.gz LPHVDLVKTKGCTO-SECBINFHSA-N 1 2 222.292 1.134 50 0 BDAALO CN(C)c1cc(NC[C@H]2CCCO2)nc[nH+]1 ZINC000032592969 342854181 /nfs/dbraw/zinc/85/41/81/342854181.db2.gz LPHVDLVKTKGCTO-SECBINFHSA-N 1 2 222.292 1.134 50 0 BDAALO Nc1nc(N)c2c(Br)cccc2[nH+]1 ZINC000013207755 342864672 /nfs/dbraw/zinc/86/46/72/342864672.db2.gz NPAVQJGHQXYNDS-UHFFFAOYSA-N 1 2 239.076 1.557 50 0 BDAALO COC(=O)Cc1ccc2c([nH+]1)NCCC2 ZINC000015442591 342896249 /nfs/dbraw/zinc/89/62/49/342896249.db2.gz YSCKIAMHXGTPKH-UHFFFAOYSA-N 1 2 206.245 1.155 50 0 BDAALO CS[C@H](C)C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197945 398319158 /nfs/dbraw/zinc/31/91/58/398319158.db2.gz JJISUMRDXMEKJW-RKDXNWHRSA-N 1 2 239.344 1.066 50 0 BDAALO Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019927576 398315060 /nfs/dbraw/zinc/31/50/60/398315060.db2.gz AOHGCHQCJQQGKM-UHFFFAOYSA-N 1 2 248.326 1.057 50 0 BDAALO Cc1occc1C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000042513014 362004421 /nfs/dbraw/zinc/00/44/21/362004421.db2.gz TUSGEHQKBMOAJJ-VIFPVBQESA-N 1 2 233.271 1.603 50 0 BDAALO COC(=O)[C@@H]1C[C@H](Oc2ccccc2C)C[NH2+]1 ZINC000019735815 342955404 /nfs/dbraw/zinc/95/54/04/342955404.db2.gz YEISCVVZJDZCHF-QWRGUYRKSA-N 1 2 235.283 1.277 50 0 BDAALO Nc1ccc(Cl)c(C[NH+]2CCOCC2)c1 ZINC000020192486 342975843 /nfs/dbraw/zinc/97/58/43/342975843.db2.gz KHBXNTAWKWNUIS-UHFFFAOYSA-N 1 2 226.707 1.754 50 0 BDAALO C[C@H](Cn1cc[nH+]c1)NC(=O)c1ccccc1 ZINC000042511722 362005532 /nfs/dbraw/zinc/00/55/32/362005532.db2.gz ONAZUGABWSLZRK-LLVKDONJSA-N 1 2 229.283 1.702 50 0 BDAALO O=c1ccc(-c2ccc(-n3cc[nH+]c3)cc2)n[nH]1 ZINC000026420394 343104760 /nfs/dbraw/zinc/10/47/60/343104760.db2.gz NCNPWWDCUPUDBU-UHFFFAOYSA-N 1 2 238.250 1.623 50 0 BDAALO Cc1cc(=O)[nH]c(Nc2ccc([NH+](C)C)cc2)n1 ZINC000013113928 346931205 /nfs/dbraw/zinc/93/12/05/346931205.db2.gz FUAVDVUSICOAKE-UHFFFAOYSA-N 1 2 244.298 1.888 50 0 BDAALO COC(=O)CC(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000048622897 343584340 /nfs/dbraw/zinc/58/43/40/343584340.db2.gz HZEBLBZWKBJFNC-UHFFFAOYSA-N 1 2 246.266 1.477 50 0 BDAALO CCc1[nH+]c(C)cc(COC(C)=O)c1O ZINC000005586063 346265537 /nfs/dbraw/zinc/26/55/37/346265537.db2.gz QRKSEZPZBBGKIO-UHFFFAOYSA-N 1 2 209.245 1.721 50 0 BDAALO Cc1cccc(N2CCC(NC(N)=S)=[NH+]2)c1 ZINC000000338580 179121614 /nfs/dbraw/zinc/12/16/14/179121614.db2.gz GCUIQDKZMGNJQZ-UHFFFAOYSA-N 1 2 234.328 1.352 50 0 BDAALO Cc1ccccc1C(=O)NCCc1c[nH+]c[nH]1 ZINC000006565472 179249638 /nfs/dbraw/zinc/24/96/38/179249638.db2.gz QIHZXZJDMPNJQW-UHFFFAOYSA-N 1 2 229.283 1.691 50 0 BDAALO Cc1ccccc1C(=O)NCCc1c[nH]c[nH+]1 ZINC000006565472 179249639 /nfs/dbraw/zinc/24/96/39/179249639.db2.gz QIHZXZJDMPNJQW-UHFFFAOYSA-N 1 2 229.283 1.691 50 0 BDAALO Cc1cnn([C@H](C)[C@@H](C)[NH2+][C@@H]2CCOC2=O)c1 ZINC000069491859 179748670 /nfs/dbraw/zinc/74/86/70/179748670.db2.gz GZGXKOGLFZPGNI-GMTAPVOTSA-N 1 2 237.303 1.046 50 0 BDAALO C[C@@H]1[N@H+](C)CCO[C@@]1(O)c1ccccc1 ZINC000034290677 350262311 /nfs/dbraw/zinc/26/23/11/350262311.db2.gz RQSXOILZKDHRSN-CMPLNLGQSA-N 1 2 207.273 1.182 50 0 BDAALO C[C@@H]1[N@@H+](C)CCO[C@@]1(O)c1ccccc1 ZINC000034290677 350262315 /nfs/dbraw/zinc/26/23/15/350262315.db2.gz RQSXOILZKDHRSN-CMPLNLGQSA-N 1 2 207.273 1.182 50 0 BDAALO Cn1cc[nH+]c1CN1CCC[C@@H]1C(F)F ZINC000334237301 352297084 /nfs/dbraw/zinc/29/70/84/352297084.db2.gz RWFYOGMWAYWJCO-MRVPVSSYSA-N 1 2 215.247 1.650 50 0 BDAALO CCCc1noc(C[NH+]2CCC(CO)CC2)n1 ZINC000046090701 353412535 /nfs/dbraw/zinc/41/25/35/353412535.db2.gz WQPBYYNOHBIANH-UHFFFAOYSA-N 1 2 239.319 1.226 50 0 BDAALO NC(=O)Cn1c2ccccc2[nH+]c1C1CC1 ZINC000032497910 181248309 /nfs/dbraw/zinc/24/83/09/181248309.db2.gz JNWVIFLEWGBZID-UHFFFAOYSA-N 1 2 215.256 1.399 50 0 BDAALO c1[nH]c2c([nH+]1)C[C@@H](c1nc(C3CC3)no1)NC2 ZINC000049587737 356491506 /nfs/dbraw/zinc/49/15/06/356491506.db2.gz QSGNPCMPEWMRCV-QMMMGPOBSA-N 1 2 231.259 1.057 50 0 biogenic,in-vitro BDAALO CCc1cc(NC2CCOCC2)nc[nH+]1 ZINC000040765136 360301953 /nfs/dbraw/zinc/30/19/53/360301953.db2.gz FGRYJHDMXNGERU-UHFFFAOYSA-N 1 2 207.277 1.630 50 0 BDAALO CC(C)[N@H+](CC(N)=O)Cc1ccccc1F ZINC000007443042 361710151 /nfs/dbraw/zinc/71/01/51/361710151.db2.gz XWRLBJDZFHIZPI-UHFFFAOYSA-N 1 2 224.279 1.521 50 0 BDAALO CC(C)[N@@H+](CC(N)=O)Cc1ccccc1F ZINC000007443042 361710153 /nfs/dbraw/zinc/71/01/53/361710153.db2.gz XWRLBJDZFHIZPI-UHFFFAOYSA-N 1 2 224.279 1.521 50 0 BDAALO C[N@H+](CC(=O)N1CCCCO1)Cc1cccnc1 ZINC000020455273 371282874 /nfs/dbraw/zinc/28/28/74/371282874.db2.gz ZTFRGINBQMAQHI-UHFFFAOYSA-N 1 2 249.314 1.067 50 0 BDAALO C[N@@H+](CC(=O)N1CCCCO1)Cc1cccnc1 ZINC000020455273 371282882 /nfs/dbraw/zinc/28/28/82/371282882.db2.gz ZTFRGINBQMAQHI-UHFFFAOYSA-N 1 2 249.314 1.067 50 0 BDAALO C1=CN2CC[N@@H+]3C=CC=C4C=CC(=C1)[C@H]2[C@H]43 ZINC000028293848 371592056 /nfs/dbraw/zinc/59/20/56/371592056.db2.gz ORDFWGAFOGXGRA-KBPBESRZSA-N 1 2 210.280 1.818 50 0 BDAALO C1=CN2CC[N@H+]3C=CC=C4C=CC(=C1)[C@H]2[C@H]43 ZINC000028293848 371592060 /nfs/dbraw/zinc/59/20/60/371592060.db2.gz ORDFWGAFOGXGRA-KBPBESRZSA-N 1 2 210.280 1.818 50 0 BDAALO COc1ccc2[nH+]c(NC[C@@H](O)CO)ccc2c1 ZINC000133420648 372045754 /nfs/dbraw/zinc/04/57/54/372045754.db2.gz RLTFVESAIPOHHH-SNVBAGLBSA-N 1 2 248.282 1.009 50 0 BDAALO CC[C@@H]1C(=O)NCC[N@H+]1C/C=C\c1ccccn1 ZINC000606444441 372104274 /nfs/dbraw/zinc/10/42/74/372104274.db2.gz KDKVAKYHHCOZSG-SCXUMTSISA-N 1 2 245.326 1.305 50 0 BDAALO CC[C@@H]1C(=O)NCC[N@@H+]1C/C=C\c1ccccn1 ZINC000606444441 372104283 /nfs/dbraw/zinc/10/42/83/372104283.db2.gz KDKVAKYHHCOZSG-SCXUMTSISA-N 1 2 245.326 1.305 50 0 BDAALO O=C(C[C@@H]1C=CCC1)NCc1[nH]cc[nH+]1 ZINC000070651475 182013437 /nfs/dbraw/zinc/01/34/37/182013437.db2.gz VMZYDPMEGPHQEA-SECBINFHSA-N 1 2 205.261 1.382 50 0 BDAALO O=C(Cn1cc[nH+]c1)Nc1ccc(F)cc1 ZINC000010809304 182070960 /nfs/dbraw/zinc/07/09/60/182070960.db2.gz UPUSDGHTJSUHME-UHFFFAOYSA-N 1 2 219.219 1.661 50 0 BDAALO O=C(NC[NH+]1CCCCC1)c1cccnc1 ZINC000000067639 182217410 /nfs/dbraw/zinc/21/74/10/182217410.db2.gz PCADOPGPQIAFIZ-UHFFFAOYSA-N 1 2 219.288 1.255 50 0 BDAALO CCCc1noc(C[NH+]2CCC(OC)CC2)n1 ZINC000042632589 374278508 /nfs/dbraw/zinc/27/85/08/374278508.db2.gz UIPBRVVGUKMDNX-UHFFFAOYSA-N 1 2 239.319 1.633 50 0 BDAALO O=C1c2ccccc2C[C@H]1C[NH+]1CCOCC1 ZINC000034146702 182845480 /nfs/dbraw/zinc/84/54/80/182845480.db2.gz HPGXJGKXCHIGCA-LBPRGKRZSA-N 1 2 231.295 1.374 50 0 BDAALO OCc1cccc(C[NH2+]Cc2ccn[nH]2)c1 ZINC000163907618 183167258 /nfs/dbraw/zinc/16/72/58/183167258.db2.gz PWRDVERICYMAGO-UHFFFAOYSA-N 1 2 217.272 1.192 50 0 BDAALO CCCS(=O)(=O)c1ccc2[nH]c(N)[nH+]c2c1 ZINC000006079802 169335237 /nfs/dbraw/zinc/33/52/37/169335237.db2.gz WTPBIYSMFKUQKY-UHFFFAOYSA-N 1 2 239.300 1.329 50 0 in-vitro BDAALO CCCS(=O)(=O)c1ccc2[nH+]c(N)[nH]c2c1 ZINC000006079802 169335238 /nfs/dbraw/zinc/33/52/38/169335238.db2.gz WTPBIYSMFKUQKY-UHFFFAOYSA-N 1 2 239.300 1.329 50 0 in-vitro BDAALO c1cn(CCCn2cc[nH+]c2)c(-c2c[nH]cn2)n1 ZINC000067490067 383925491 /nfs/dbraw/zinc/92/54/91/383925491.db2.gz FQCMQMQBZLZSDQ-UHFFFAOYSA-N 1 2 242.286 1.560 50 0 BDAALO COC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000050048371 383894181 /nfs/dbraw/zinc/89/41/81/383894181.db2.gz GIIOLWYOGDQKIH-LBPRGKRZSA-N 1 2 237.274 1.963 50 0 BDAALO COC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000050048371 383894183 /nfs/dbraw/zinc/89/41/83/383894183.db2.gz GIIOLWYOGDQKIH-LBPRGKRZSA-N 1 2 237.274 1.963 50 0 BDAALO CCCn1cnnc1CN(C)Cc1[nH]c[nH+]c1C ZINC000067908742 383960370 /nfs/dbraw/zinc/96/03/70/383960370.db2.gz JDIKUPIKUKTVJK-UHFFFAOYSA-N 1 2 248.334 1.352 50 0 BDAALO COC(=O)[C@H]1C[C@H](Oc2ccccc2F)C[NH2+]1 ZINC000098088777 383975910 /nfs/dbraw/zinc/97/59/10/383975910.db2.gz YGSRMXVYSVSFBR-WCBMZHEXSA-N 1 2 239.246 1.108 50 0 BDAALO CC(=O)c1ccc(=O)[nH]c1/C=C/[NH+](C)C ZINC000039315780 384112291 /nfs/dbraw/zinc/11/22/91/384112291.db2.gz FLJCJGRJHJFVGA-VOTSOKGWSA-N 1 2 206.245 1.110 50 0 BDAALO CCn1c2ccc(N)cc2[nH+]c1[C@@H](C)O ZINC000006678465 384163615 /nfs/dbraw/zinc/16/36/15/384163615.db2.gz KIVGFNXIRFDFOD-SSDOTTSWSA-N 1 2 205.261 1.692 50 0 BDAALO Cc1cc(C[N@@H+](C)C[C@@H](O)COC(C)C)no1 ZINC000097474031 384218220 /nfs/dbraw/zinc/21/82/20/384218220.db2.gz RCKYHSMHSWOEPL-GFCCVEGCSA-N 1 2 242.319 1.201 50 0 BDAALO Cc1cc(C[N@H+](C)C[C@@H](O)COC(C)C)no1 ZINC000097474031 384218227 /nfs/dbraw/zinc/21/82/27/384218227.db2.gz RCKYHSMHSWOEPL-GFCCVEGCSA-N 1 2 242.319 1.201 50 0 BDAALO COC(=O)[C@@](C)([NH3+])c1ccc(OC)cc1 ZINC000095098746 384366557 /nfs/dbraw/zinc/36/65/57/384366557.db2.gz BMPGDZRQOZUPKE-NSHDSACASA-N 1 2 209.245 1.042 50 0 biogenic BDAALO CCCCNc1[nH+]c(C)c(N)c2c1C(=O)OC2 ZINC000015107957 384423069 /nfs/dbraw/zinc/42/30/69/384423069.db2.gz PUIDRGAKOGPMCR-UHFFFAOYSA-N 1 2 235.287 1.855 50 0 BDAALO c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000019595450 384528103 /nfs/dbraw/zinc/52/81/03/384528103.db2.gz FDMDXNDAQKLGBA-UHFFFAOYSA-N 1 2 207.273 1.398 50 0 BDAALO Cc1nc(C[NH2+][C@H](C)[C@@H]2CCCO2)no1 ZINC000097111549 384707044 /nfs/dbraw/zinc/70/70/44/384707044.db2.gz UYOUEGYQKPVCAR-APPZFPTMSA-N 1 2 211.265 1.035 50 0 BDAALO O=C1c2ccccc2OC[C@@H]1C[NH+]1CCOCC1 ZINC000023623347 384804300 /nfs/dbraw/zinc/80/43/00/384804300.db2.gz GLDIJPLXTYDJBQ-NSHDSACASA-N 1 2 247.294 1.210 50 0 BDAALO Cn1cc[nH+]c1CCNC(=O)[C@@H]1CC=CCC1 ZINC000058078093 384985237 /nfs/dbraw/zinc/98/52/37/384985237.db2.gz SLIWRMRCXCHIQA-LLVKDONJSA-N 1 2 233.315 1.435 50 0 BDAALO NNc1[nH+]cc(Br)c2cccnc21 ZINC000062720600 385185042 /nfs/dbraw/zinc/18/50/42/385185042.db2.gz UHTVWSVHABWHOB-UHFFFAOYSA-N 1 2 239.076 1.678 50 0 BDAALO CC[C@H](c1ccncc1)[N@H+](C)CC(=O)OC ZINC000096485814 385223861 /nfs/dbraw/zinc/22/38/61/385223861.db2.gz HCGFXZUTLGIMES-LLVKDONJSA-N 1 2 222.288 1.638 50 0 BDAALO CC[C@H](c1ccncc1)[N@@H+](C)CC(=O)OC ZINC000096485814 385223863 /nfs/dbraw/zinc/22/38/63/385223863.db2.gz HCGFXZUTLGIMES-LLVKDONJSA-N 1 2 222.288 1.638 50 0 BDAALO Cn1cc(C[N@H+](Cc2ccccn2)C2CC2)cn1 ZINC000065398151 385306762 /nfs/dbraw/zinc/30/67/62/385306762.db2.gz VPSIGHMZVKGATR-UHFFFAOYSA-N 1 2 242.326 1.980 50 0 BDAALO Cn1cc(C[N@@H+](Cc2ccccn2)C2CC2)cn1 ZINC000065398151 385306768 /nfs/dbraw/zinc/30/67/68/385306768.db2.gz VPSIGHMZVKGATR-UHFFFAOYSA-N 1 2 242.326 1.980 50 0 BDAALO CC[C@@H]([NH2+]CCc1cscn1)C(=O)OC ZINC000168357342 385364468 /nfs/dbraw/zinc/36/44/68/385364468.db2.gz MCHUBKVHBSCONK-SECBINFHSA-N 1 2 228.317 1.227 50 0 BDAALO Nc1cccc(-c2ccccc2CO)[nH+]1 ZINC000065381510 385627373 /nfs/dbraw/zinc/62/73/73/385627373.db2.gz QYVYXWZPFTVPOW-UHFFFAOYSA-N 1 2 200.241 1.823 50 0 BDAALO Nc1[nH+]cnc(N[C@@H]2CCC[C@H](O)C2)c1Cl ZINC000302810375 385904613 /nfs/dbraw/zinc/90/46/13/385904613.db2.gz YMPABLPOVINQDI-RQJHMYQMSA-N 1 2 242.710 1.428 50 0 BDAALO Nc1nc[nH+]c(N[C@@H]2CCC[C@H](O)C2)c1Cl ZINC000302810375 385904618 /nfs/dbraw/zinc/90/46/18/385904618.db2.gz YMPABLPOVINQDI-RQJHMYQMSA-N 1 2 242.710 1.428 50 0 BDAALO Cc1nnc(C[N@@H+]2CCC[C@](C)(O)C2)s1 ZINC000358746924 387007569 /nfs/dbraw/zinc/00/75/69/387007569.db2.gz RPIZIZAJZPMDON-JTQLQIEISA-N 1 2 227.333 1.193 50 0 BDAALO Cc1nnc(C[N@H+]2CCC[C@](C)(O)C2)s1 ZINC000358746924 387007581 /nfs/dbraw/zinc/00/75/81/387007581.db2.gz RPIZIZAJZPMDON-JTQLQIEISA-N 1 2 227.333 1.193 50 0 BDAALO CCc1cc(C(=O)N2CC[NH+](CC)CC2)on1 ZINC000064555307 387221656 /nfs/dbraw/zinc/22/16/56/387221656.db2.gz FNXXPXDUQZBRNB-UHFFFAOYSA-N 1 2 237.303 1.015 50 0 BDAALO O=C1OC[C@@H]2C[N@H+](Cc3ccsc3)CCN12 ZINC000371336063 387195771 /nfs/dbraw/zinc/19/57/71/387195771.db2.gz NKLIJCMOEOCXFJ-JTQLQIEISA-N 1 2 238.312 1.385 50 0 BDAALO O=C1OC[C@@H]2C[N@@H+](Cc3ccsc3)CCN12 ZINC000371336063 387195775 /nfs/dbraw/zinc/19/57/75/387195775.db2.gz NKLIJCMOEOCXFJ-JTQLQIEISA-N 1 2 238.312 1.385 50 0 BDAALO Nc1[nH+]cnc2[nH]cc(Br)c21 ZINC000014418025 387518783 /nfs/dbraw/zinc/51/87/83/387518783.db2.gz XBMGMUJNRRQVIR-UHFFFAOYSA-N 1 2 213.038 1.303 50 0 BDAALO O=C(c1cccc(F)c1)N1CCc2[nH]c[nH+]c2C1 ZINC000065164130 387878509 /nfs/dbraw/zinc/87/85/09/387878509.db2.gz FONIGVCBHZGLKJ-UHFFFAOYSA-N 1 2 245.257 1.747 50 0 BDAALO O=C(c1cccc(F)c1)N1CCc2[nH+]c[nH]c2C1 ZINC000065164130 387878511 /nfs/dbraw/zinc/87/85/11/387878511.db2.gz FONIGVCBHZGLKJ-UHFFFAOYSA-N 1 2 245.257 1.747 50 0 BDAALO Cn1cc[nH+]c1CN1CCO[C@@H]2CCCC[C@H]21 ZINC000245285122 388414940 /nfs/dbraw/zinc/41/49/40/388414940.db2.gz VXMYHKUBCFAISB-VXGBXAGGSA-N 1 2 235.331 1.564 50 0 BDAALO Cn1ccnc1C[N@@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000245285122 388414942 /nfs/dbraw/zinc/41/49/42/388414942.db2.gz VXMYHKUBCFAISB-VXGBXAGGSA-N 1 2 235.331 1.564 50 0 BDAALO Cn1ccnc1C[N@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000245285122 388414944 /nfs/dbraw/zinc/41/49/44/388414944.db2.gz VXMYHKUBCFAISB-VXGBXAGGSA-N 1 2 235.331 1.564 50 0 BDAALO CSC[C@@H](C)Nc1nc[nH+]c(N)c1Cl ZINC000225479382 388714449 /nfs/dbraw/zinc/71/44/49/388714449.db2.gz PRVHCUQUTPXROY-RXMQYKEDSA-N 1 2 232.740 1.876 50 0 BDAALO CSC[C@@H](C)Nc1[nH+]cnc(N)c1Cl ZINC000225479382 388714452 /nfs/dbraw/zinc/71/44/52/388714452.db2.gz PRVHCUQUTPXROY-RXMQYKEDSA-N 1 2 232.740 1.876 50 0 BDAALO CC(C)C(=O)Nc1cc(-n2cc[nH+]c2)ncn1 ZINC000096097991 388808567 /nfs/dbraw/zinc/80/85/67/388808567.db2.gz LSSKQFSGNZXIDD-UHFFFAOYSA-N 1 2 231.259 1.257 50 0 BDAALO Cc1nnc(C[N@@H+]2CCCSCC2)o1 ZINC000095441991 388771245 /nfs/dbraw/zinc/77/12/45/388771245.db2.gz GPMNRKDPDRLTTP-UHFFFAOYSA-N 1 2 213.306 1.317 50 0 BDAALO Cc1nnc(C[N@H+]2CCCSCC2)o1 ZINC000095441991 388771252 /nfs/dbraw/zinc/77/12/52/388771252.db2.gz GPMNRKDPDRLTTP-UHFFFAOYSA-N 1 2 213.306 1.317 50 0 BDAALO CC(C)C12CN3C[NH+](C1)CC(C(C)C)(C3)C2=O ZINC000095483275 388777051 /nfs/dbraw/zinc/77/70/51/388777051.db2.gz DVIWTCMIGFJXOA-UHFFFAOYSA-N 1 2 236.359 1.443 50 0 BDAALO Cc1c[nH+]ccc1NC(=O)N(C)CC(C)(C)O ZINC000096489262 388819755 /nfs/dbraw/zinc/81/97/55/388819755.db2.gz QMWQWEORUVOHGU-UHFFFAOYSA-N 1 2 237.303 1.625 50 0 BDAALO CC1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000009531893 132319390 /nfs/dbraw/zinc/31/93/90/132319390.db2.gz AMYAWNNJHMBYFV-UHFFFAOYSA-N 1 2 231.303 1.600 50 0 BDAALO C[C@H]1[NH2+]CCN(c2ccccc2Cl)C1=O ZINC000037520343 132344679 /nfs/dbraw/zinc/34/46/79/132344679.db2.gz XVYCSXHLNDUIDM-MRVPVSSYSA-N 1 2 224.691 1.665 50 0 BDAALO Cc1cc(N2CCOC[C@H]2C2CC2)nc[nH+]1 ZINC000095939887 132430655 /nfs/dbraw/zinc/43/06/55/132430655.db2.gz IYRHVHHXSYVRFB-NSHDSACASA-N 1 2 219.288 1.400 50 0 BDAALO CC1(C(N)=O)C[NH+](Cc2ccncc2F)C1 ZINC000335394723 136092119 /nfs/dbraw/zinc/09/21/19/136092119.db2.gz HWGZLDCPVDWTFN-UHFFFAOYSA-N 1 2 223.251 1.578 50 0 BDAALO CC(C)OCCCNc1[nH+]cnc2c1cnn2C ZINC000009531948 167226687 /nfs/dbraw/zinc/22/66/87/167226687.db2.gz INTAXEWEEVRXCX-UHFFFAOYSA-N 1 2 249.318 1.590 50 0 BDAALO Cc1nnc(C[N@@H+](C)CC(C)(C)CO)s1 ZINC000660670481 411378667 /nfs/dbraw/zinc/37/86/67/411378667.db2.gz IFIOVNOBLGWDTO-UHFFFAOYSA-N 1 2 229.349 1.297 50 0 BDAALO Cc1nnc(C[N@H+](C)CC(C)(C)CO)s1 ZINC000660670481 411378669 /nfs/dbraw/zinc/37/86/69/411378669.db2.gz IFIOVNOBLGWDTO-UHFFFAOYSA-N 1 2 229.349 1.297 50 0 BDAALO CCOC(=O)Cc1c[nH+]c2ccccn12 ZINC000038325348 170236386 /nfs/dbraw/zinc/23/63/86/170236386.db2.gz SFCNXCZZKZRJLZ-UHFFFAOYSA-N 1 2 204.229 1.440 50 0 BDAALO CCOC(=O)[C@H]1CC[N@@H+]1Cc1ccccc1 ZINC000062710199 170281786 /nfs/dbraw/zinc/28/17/86/170281786.db2.gz MDWJXMWPDZPGEC-GFCCVEGCSA-N 1 2 219.284 1.824 50 0 BDAALO CCOC(=O)[C@H]1CC[N@H+]1Cc1ccccc1 ZINC000062710199 170281787 /nfs/dbraw/zinc/28/17/87/170281787.db2.gz MDWJXMWPDZPGEC-GFCCVEGCSA-N 1 2 219.284 1.824 50 0 BDAALO CCOC(C[N@@H+]1CCC[C@H]1C(=O)OC)OCC ZINC000160303345 170314682 /nfs/dbraw/zinc/31/46/82/170314682.db2.gz DPQQCDVGAUZPIN-JTQLQIEISA-N 1 2 245.319 1.023 50 0 BDAALO CCOC(C[N@H+]1CCC[C@H]1C(=O)OC)OCC ZINC000160303345 170314684 /nfs/dbraw/zinc/31/46/84/170314684.db2.gz DPQQCDVGAUZPIN-JTQLQIEISA-N 1 2 245.319 1.023 50 0 BDAALO CCO[C@H](C)C(=O)N[C@@H](CC)c1[nH]cc[nH+]1 ZINC000095945621 170500194 /nfs/dbraw/zinc/50/01/94/170500194.db2.gz KARUGCHZUKHTRZ-BDAKNGLRSA-N 1 2 225.292 1.402 50 0 BDAALO CC[C@@H]1C[N@H+](CC(=O)NC2CCCC2)CCO1 ZINC000065622083 171075964 /nfs/dbraw/zinc/07/59/64/171075964.db2.gz GURMGWWFURXMJV-GFCCVEGCSA-N 1 2 240.347 1.156 50 0 BDAALO CC[C@@H]1C[N@@H+](CC(=O)NC2CCCC2)CCO1 ZINC000065622083 171075966 /nfs/dbraw/zinc/07/59/66/171075966.db2.gz GURMGWWFURXMJV-GFCCVEGCSA-N 1 2 240.347 1.156 50 0 BDAALO CCn1c2ccccc2c2n[nH+]c(NN)nc21 ZINC000000241710 172149255 /nfs/dbraw/zinc/14/92/55/172149255.db2.gz XYDZEWLSHNZMFH-UHFFFAOYSA-N 1 2 228.259 1.285 50 0 aggregator BDAALO CCn1cc[nH+]c1CN(C)Cc1noc(C)n1 ZINC000065435992 172218266 /nfs/dbraw/zinc/21/82/66/172218266.db2.gz QBLALTICUUUUDX-UHFFFAOYSA-N 1 2 235.291 1.226 50 0 BDAALO COC(=O)[C@H]([NH3+])c1ccc(Br)cc1 ZINC000020246913 173799671 /nfs/dbraw/zinc/79/96/71/173799671.db2.gz YERRTOUSFSZICJ-MRVPVSSYSA-N 1 2 244.088 1.622 50 0 BDAALO COCC(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000048433290 174059646 /nfs/dbraw/zinc/05/96/46/174059646.db2.gz FAZSJKCRMIIHSW-UHFFFAOYSA-N 1 2 219.244 1.456 50 0 BDAALO COCCN1CC[NH+](Cc2ccsc2)CC1 ZINC000053421655 174310644 /nfs/dbraw/zinc/31/06/44/174310644.db2.gz CVYVCWBCVVRZQZ-UHFFFAOYSA-N 1 2 240.372 1.512 50 0 BDAALO COc1ccc(C)cc1C[N@H+](C)[C@H](C)C(N)=O ZINC000007691854 175074564 /nfs/dbraw/zinc/07/45/64/175074564.db2.gz WNZPVWVNMSHQQW-SNVBAGLBSA-N 1 2 236.315 1.309 50 0 BDAALO COc1ccc(C)cc1C[N@@H+](C)[C@H](C)C(N)=O ZINC000007691854 175074565 /nfs/dbraw/zinc/07/45/65/175074565.db2.gz WNZPVWVNMSHQQW-SNVBAGLBSA-N 1 2 236.315 1.309 50 0 BDAALO COc1cccc(OCCn2cc[nH+]c2)c1 ZINC000000431608 175283310 /nfs/dbraw/zinc/28/33/10/175283310.db2.gz JRHPMARKGGSSNA-UHFFFAOYSA-N 1 2 218.256 1.971 50 0 BDAALO COc1ccccc1-c1cc[nH+]c(NN)n1 ZINC000049474293 175310270 /nfs/dbraw/zinc/31/02/70/175310270.db2.gz DDOHDPZDSPMXKZ-UHFFFAOYSA-N 1 2 216.244 1.438 50 0 BDAALO C[C@@H](O)Cn1cc[nH+]c1-c1ccc(C(N)=O)cc1 ZINC000071752154 175990092 /nfs/dbraw/zinc/99/00/92/175990092.db2.gz GDQIAEBISHUXTF-SECBINFHSA-N 1 2 245.282 1.030 50 0 BDAALO C[C@@H]1C[N@H+](Cc2cc[nH]n2)C(C)(C)CO1 ZINC000097139441 176303602 /nfs/dbraw/zinc/30/36/02/176303602.db2.gz BGTIJYKFQVTWSY-SECBINFHSA-N 1 2 209.293 1.409 50 0 BDAALO C[C@@H]1C[N@@H+](Cc2cc[nH]n2)C(C)(C)CO1 ZINC000097139441 176303603 /nfs/dbraw/zinc/30/36/03/176303603.db2.gz BGTIJYKFQVTWSY-SECBINFHSA-N 1 2 209.293 1.409 50 0 BDAALO C[C@@H]1C[NH+]([C@@H](C(N)=O)c2ccccc2)C[C@@H](C)O1 ZINC000024032271 176314129 /nfs/dbraw/zinc/31/41/29/176314129.db2.gz DVXKHGUBWPDDAM-NQBHXWOUSA-N 1 2 248.326 1.322 50 0 BDAALO C[C@@H]1C[C@@H]([N@@H+]2CCC[C@H](c3cc[nH]n3)C2)C(=O)O1 ZINC000072270684 176373153 /nfs/dbraw/zinc/37/31/53/176373153.db2.gz ONZMSXVIEJGXSX-JFGNBEQYSA-N 1 2 249.314 1.293 50 0 BDAALO C[C@@H]1C[C@@H]([N@H+]2CCC[C@H](c3cc[nH]n3)C2)C(=O)O1 ZINC000072270684 176373155 /nfs/dbraw/zinc/37/31/55/176373155.db2.gz ONZMSXVIEJGXSX-JFGNBEQYSA-N 1 2 249.314 1.293 50 0 BDAALO C[C@@H]1CO[C@@H](C)C[N@@H+]1CC(=O)NC1CCCC1 ZINC000045784421 177244415 /nfs/dbraw/zinc/24/44/15/177244415.db2.gz RXYZZDRNWCFDCD-MNOVXSKESA-N 1 2 240.347 1.154 50 0 BDAALO C[C@@H]1CO[C@@H](C)C[N@H+]1CC(=O)NC1CCCC1 ZINC000045784421 177244417 /nfs/dbraw/zinc/24/44/17/177244417.db2.gz RXYZZDRNWCFDCD-MNOVXSKESA-N 1 2 240.347 1.154 50 0 BDAALO Cn1cc[nH+]c1CCNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000534574550 323153695 /nfs/dbraw/zinc/15/36/95/323153695.db2.gz TYUTVEFPLAXFHS-GRYCIOLGSA-N 1 2 245.326 1.291 50 0 BDAALO CC(C)n1cc[nH+]c1CNC(=O)c1ccon1 ZINC000534581111 323153876 /nfs/dbraw/zinc/15/38/76/323153876.db2.gz AWOLPBURKJLKGN-UHFFFAOYSA-N 1 2 234.259 1.382 50 0 BDAALO Cc1ccnc(CC(=O)NCCc2[nH]cc[nH+]2)c1 ZINC000534583442 323154014 /nfs/dbraw/zinc/15/40/14/323154014.db2.gz DOVQZEDFCCVADF-UHFFFAOYSA-N 1 2 244.298 1.015 50 0 BDAALO Cc1c[nH]c([C@@H](C)NC(=O)c2ccncc2F)[nH+]1 ZINC000534665425 323158494 /nfs/dbraw/zinc/15/84/94/323158494.db2.gz IYDHUELJGAAIBP-MRVPVSSYSA-N 1 2 248.261 1.743 50 0 BDAALO CCCc1cc(N2CC(=O)N[C@@H](C)C2)nc(C)[nH+]1 ZINC000670473808 487536342 /nfs/dbraw/zinc/53/63/42/487536342.db2.gz WVIQPFPJWTTZLT-VIFPVBQESA-N 1 2 248.330 1.062 50 0 BDAALO Cc1cc(C[N@@H+](C)CC2(CO)CCC2)n[nH]1 ZINC000670442801 487490802 /nfs/dbraw/zinc/49/08/02/487490802.db2.gz 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205.261 1.022 50 0 BDAALO C[C@H](C(=O)N[C@@H](C)c1cnn(C)c1)n1cc[nH+]c1 ZINC000032541648 641851817 /nfs/dbraw/zinc/85/18/17/641851817.db2.gz SITFHXJFFRQTFF-VHSXEESVSA-N 1 2 247.302 1.055 50 0 BDAALO C[C@@H](CN(C)c1cc(N)nc[nH+]1)c1nccs1 ZINC000952964693 644446712 /nfs/dbraw/zinc/44/67/12/644446712.db2.gz WADDJKREEQMOAT-QMMMGPOBSA-N 1 2 249.343 1.755 50 0 BDAALO CC(C)[C@@H](Nc1cccc[nH+]1)n1cncn1 ZINC000034981923 712146037 /nfs/dbraw/zinc/14/60/37/712146037.db2.gz CTPXTKBHJVFOHD-NSHDSACASA-N 1 2 217.276 1.940 50 0 BDAALO NC(CCO)=[NH+]O[C@@H]1C=CCCCCC1 ZINC000585089018 972127941 /nfs/dbraw/zinc/12/79/41/972127941.db2.gz PRQQBHYXUORMNQ-SNVBAGLBSA-N 1 2 212.293 1.756 50 0 BDAALO Cc1nc(NC[C@H](O)c2cccc(O)c2)cc[nH+]1 ZINC001529126372 990333282 /nfs/dbraw/zinc/33/32/82/990333282.db2.gz HIKXQQVUEUSRMS-LBPRGKRZSA-N 1 2 245.282 1.636 50 0 BDAALO C=Cc1ccc(N(C)CC[NH+]2CCOCC2)nc1 ZINC001529189303 990338864 /nfs/dbraw/zinc/33/88/64/990338864.db2.gz LDWJPUJRWLKHAX-UHFFFAOYSA-N 1 2 247.342 1.493 50 0 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Cc1cc(NCCc2ncccc2F)nc[nH+]1 ZINC000225814255 178162948 /nfs/dbraw/zinc/16/29/48/178162948.db2.gz QWVUSHBMQMHRRD-UHFFFAOYSA-N 1 2 232.262 1.974 50 0 BDAALO O=C(Nc1cc[nH+]cc1O)C1=CCCC1 ZINC000170593639 361765410 /nfs/dbraw/zinc/76/54/10/361765410.db2.gz FKGQJHVCSRFQOJ-UHFFFAOYSA-N 1 2 204.229 1.836 50 0 BDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)C[C@H]1C=CCC1 ZINC000042512991 342778017 /nfs/dbraw/zinc/77/80/17/342778017.db2.gz VTYSRYUVPRMYMI-RYUDHWBXSA-N 1 2 233.315 1.744 50 0 BDAALO CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000005455959 342764234 /nfs/dbraw/zinc/76/42/34/342764234.db2.gz DPFZNKFALBEQBH-UHFFFAOYSA-N 1 2 208.261 1.057 50 0 BDAALO Nc1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1 ZINC000006858659 342784766 /nfs/dbraw/zinc/78/47/66/342784766.db2.gz JVTKXNSEIZHSHD-UHFFFAOYSA-N 1 2 249.295 1.465 50 0 BDAALO CC(C)(C)C(=O)NCCCn1cc[nH+]c1 ZINC000002772218 342793280 /nfs/dbraw/zinc/79/32/80/342793280.db2.gz NCQJZZZAIUUMLM-UHFFFAOYSA-N 1 2 209.293 1.436 50 0 BDAALO C[N@@H+]1C[C@@](C)(O)C(=O)C[C@H]1/C=C/c1ccccc1 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50 0 BDAALO O=C1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000087555560 182742070 /nfs/dbraw/zinc/74/20/70/182742070.db2.gz ZFEZKLXZZLRZTD-UHFFFAOYSA-N 1 2 207.248 1.991 50 0 BDAALO O[C@H]1CCC[N@H+](Cc2nnc(-c3ccco3)o2)C1 ZINC000020941377 183235189 /nfs/dbraw/zinc/23/51/89/183235189.db2.gz JZMSQMCYXCRDKK-VIFPVBQESA-N 1 2 249.270 1.286 50 0 BDAALO O[C@H]1CCC[N@@H+](Cc2nnc(-c3ccco3)o2)C1 ZINC000020941377 183235192 /nfs/dbraw/zinc/23/51/92/183235192.db2.gz JZMSQMCYXCRDKK-VIFPVBQESA-N 1 2 249.270 1.286 50 0 BDAALO Oc1cccc(CN2CCn3c[nH+]cc3C2)c1 ZINC000072174557 183289234 /nfs/dbraw/zinc/28/92/34/183289234.db2.gz LZCRMPBDXWDUAK-UHFFFAOYSA-N 1 2 229.283 1.605 50 0 BDAALO CCCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](CC)C1 ZINC000044910553 169241009 /nfs/dbraw/zinc/24/10/09/169241009.db2.gz YJOCADSOOTUFNV-GHMZBOCLSA-N 1 2 228.336 1.012 50 0 BDAALO CCCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](CC)C1 ZINC000044910553 169241010 /nfs/dbraw/zinc/24/10/10/169241010.db2.gz YJOCADSOOTUFNV-GHMZBOCLSA-N 1 2 228.336 1.012 50 0 BDAALO Cn1ncc2c1nc[nH+]c2NC(C)(C)C ZINC000000073431 383824964 /nfs/dbraw/zinc/82/49/64/383824964.db2.gz FFNFUXQNEUYDOU-UHFFFAOYSA-N 1 2 205.265 1.574 50 0 BDAALO CC(=O)c1ccc(N2CC[NH+](C)CC2)s1 ZINC000001393575 383897321 /nfs/dbraw/zinc/89/73/21/383897321.db2.gz BLQHZDIATBOGFY-UHFFFAOYSA-N 1 2 224.329 1.703 50 0 BDAALO FC[C@H]1C[N@H+](Cc2ccsc2)CCO1 ZINC000334866113 383969490 /nfs/dbraw/zinc/96/94/90/383969490.db2.gz WUJKFIJGLZMRMX-JTQLQIEISA-N 1 2 215.293 1.918 50 0 BDAALO FC[C@H]1C[N@@H+](Cc2ccsc2)CCO1 ZINC000334866113 383969493 /nfs/dbraw/zinc/96/94/93/383969493.db2.gz WUJKFIJGLZMRMX-JTQLQIEISA-N 1 2 215.293 1.918 50 0 BDAALO Cn1cccc1C[N@@H+]1CCO[C@H](CF)C1 ZINC000334864745 383969794 /nfs/dbraw/zinc/96/97/94/383969794.db2.gz QVCDWZTWMLEJTG-LLVKDONJSA-N 1 2 212.268 1.195 50 0 BDAALO Cn1cccc1C[N@H+]1CCO[C@H](CF)C1 ZINC000334864745 383969800 /nfs/dbraw/zinc/96/98/00/383969800.db2.gz QVCDWZTWMLEJTG-LLVKDONJSA-N 1 2 212.268 1.195 50 0 BDAALO Cc1noc(NCc2c[nH+]c3ccc(C)cn23)n1 ZINC000097045271 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