smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1CC(=O)N1CCC[C@@H](c2cc(C)[nH]n2)C1 ZINC000078902480 185126288 /nfs/dbraw/zinc/12/62/88/185126288.db2.gz CBASFBPKCZLEKU-OAHLLOKOSA-N 0 1 313.401 2.675 40 0 DFABMN Cn1nc(C2CCCCC2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CO ZINC000008635307 398373881 /nfs/dbraw/zinc/37/38/81/398373881.db2.gz XRRNNBPAQKGYSV-XHSDSOJGSA-N 0 1 303.450 2.638 40 0 biogenic,in-vitro DFABMN CNc1ncccc1CN1CC[C@H](Cc2ccccc2)[C@H](O)C1 ZINC000585279314 398438391 /nfs/dbraw/zinc/43/83/91/398438391.db2.gz JZZOZULMQCPJRV-SJLPKXTDSA-N 0 1 311.429 2.549 40 0 DFABMN O=C(NC1(c2nnc[nH]2)CCC1)c1cc2cc(F)ccc2s1 ZINC000194287142 186277421 /nfs/dbraw/zinc/27/74/21/186277421.db2.gz PSFQJDWRXZDDDE-UHFFFAOYSA-N 0 1 316.361 2.968 40 0 DFABMN CCOc1nnc(CN[C@]2(CO)C[C@H](C)CC(C)(C)C2)s1 ZINC000080902990 192199290 /nfs/dbraw/zinc/19/92/90/192199290.db2.gz KZTTZDMHEKTAAC-IAQYHMDHSA-N 0 1 313.467 2.604 40 0 DFABMN COc1ccsc1C(=O)NCCc1nc2ccc(F)cc2[nH]1 ZINC000080939924 192203146 /nfs/dbraw/zinc/20/31/46/192203146.db2.gz PVPNVJAVAAKWRG-UHFFFAOYSA-N 0 1 319.361 2.745 40 0 DFABMN COc1ccc(CNCc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000006493617 181345781 /nfs/dbraw/zinc/34/57/81/181345781.db2.gz ANZWGMJWSSPVSA-UHFFFAOYSA-N 0 1 324.380 2.835 40 0 DFABMN Cc1nccc([C@H]2CCCN2C(=O)c2[nH]nc3ccccc32)n1 ZINC000257307977 203032480 /nfs/dbraw/zinc/03/24/80/203032480.db2.gz TUYGAGYBBOJEFQ-OAHLLOKOSA-N 0 1 307.357 2.639 40 0 DFABMN Cc1cc(C)n2ncc(CN3CCC[C@H](c4cnccn4)C3)c2n1 ZINC000257322352 203048119 /nfs/dbraw/zinc/04/81/19/203048119.db2.gz WFQRJCHOGGQKLW-HNNXBMFYSA-N 0 1 322.416 2.516 40 0 DFABMN O=C([O-])C[N@@H+](Cc1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000094568769 193380743 /nfs/dbraw/zinc/38/07/43/193380743.db2.gz FUQOQTVKLAIZSW-IBGZPJMESA-N 0 1 324.424 2.848 40 0 DFABMN OCCN(Cc1cccs1)Cc1[nH]nnc1-c1ccccc1 ZINC000019373944 182120811 /nfs/dbraw/zinc/12/08/11/182120811.db2.gz MCNDCJSMRGXEFE-UHFFFAOYSA-N 0 1 314.414 2.528 40 0 DFABMN CCN1CCN([C@@H](CC(C)C)c2nnnn2C2CCCC2)CC1 ZINC000019527890 182127951 /nfs/dbraw/zinc/12/79/51/182127951.db2.gz RIJBFTUMODQJQU-INIZCTEOSA-N 0 1 320.485 2.513 40 0 DFABMN O=C(N[C@@H]1COc2ccccc21)[C@H]1CCCN1Cc1ccccc1 ZINC000084535965 542510511 /nfs/dbraw/zinc/51/05/11/542510511.db2.gz URSNQHPRVPGLDS-QZTJIDSGSA-N 0 1 322.408 2.901 40 0 DFABMN Cc1ccc([C@@H]2[C@@H](N)[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000242543542 257120101 /nfs/dbraw/zinc/12/01/01/257120101.db2.gz KEVQLNPQEAOFLR-OAGGEKHMSA-N 0 1 321.829 2.915 40 0 DFABMN CCN1CCN(c2ncc([C@@H](O)c3ccccc3)cc2C)CC1 ZINC000072222590 257123986 /nfs/dbraw/zinc/12/39/86/257123986.db2.gz ALCAWAWUIZYHMP-SFHVURJKSA-N 0 1 311.429 2.614 40 0 DFABMN COc1ccc([C@@H](N)c2nnc(-c3ccccc3)[nH]2)cc1OC ZINC000095533893 257138120 /nfs/dbraw/zinc/13/81/20/257138120.db2.gz IGAPCIITEGIQBV-OAHLLOKOSA-N 0 1 310.357 2.537 40 0 DFABMN COc1cc([C@H]2Cc3n[nH]c(C)c3C(=O)C2)cc(OC)c1OC ZINC000008021547 286247832 /nfs/dbraw/zinc/24/78/32/286247832.db2.gz PZKYPSDXSTYGPP-JTQLQIEISA-N 0 1 316.357 2.657 40 0 DFABMN COc1ccccc1C(=O)N1CCN(C2CCCCC2)CC1 ZINC000000300579 425551658 /nfs/dbraw/zinc/55/16/58/425551658.db2.gz RHKUSBGSUGXSIW-UHFFFAOYSA-N 0 1 302.418 2.786 40 0 DFABMN COc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000008699188 425673278 /nfs/dbraw/zinc/67/32/78/425673278.db2.gz KHORCGWXPAYAIP-IRXDYDNUSA-N 0 1 311.381 2.995 40 0 DFABMN COc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1F ZINC000007361156 425642373 /nfs/dbraw/zinc/64/23/73/425642373.db2.gz LTNFNMCGKAWYQM-UHFFFAOYSA-N 0 1 311.334 2.644 40 0 DFABMN CN1CCN(c2ncc(-c3ccncc3)c(-c3ccco3)n2)CC1 ZINC000012222477 425722040 /nfs/dbraw/zinc/72/20/40/425722040.db2.gz ZMIFCCILYGAZFU-UHFFFAOYSA-N 0 1 321.384 2.550 40 0 DFABMN Cc1ccc(OCC[C@H](O)CN2C[C@@H](C)O[C@@H](C)C2)cc1C ZINC000028295314 425821684 /nfs/dbraw/zinc/82/16/84/425821684.db2.gz XLVAXEJEYWVORY-BBWFWOEESA-N 0 1 307.434 2.542 40 0 DFABMN CC(C)Cc1nc(NC(=O)CCc2ccc3c(c2)CCO3)n[nH]1 ZINC000079494895 426194701 /nfs/dbraw/zinc/19/47/01/426194701.db2.gz PMILRRHJVIAVBT-UHFFFAOYSA-N 0 1 314.389 2.509 40 0 DFABMN CC(C)Cc1n[nH]c(NC(=O)CCc2ccc3c(c2)CCO3)n1 ZINC000079494895 426194702 /nfs/dbraw/zinc/19/47/02/426194702.db2.gz PMILRRHJVIAVBT-UHFFFAOYSA-N 0 1 314.389 2.509 40 0 DFABMN O=C1CC[C@H]2[C@H](CCN2Cc2ccsc2)N1c1cccnc1 ZINC000096064719 426394188 /nfs/dbraw/zinc/39/41/88/426394188.db2.gz VATVEWFYYDHNMN-HOTGVXAUSA-N 0 1 313.426 2.913 40 0 DFABMN c1cc(CN2CC[C@@H]3O[C@@H](COc4cccnc4)CC[C@@H]32)co1 ZINC000096064794 426394899 /nfs/dbraw/zinc/39/48/99/426394899.db2.gz AEDHRRDGMSWFAE-SQNIBIBYSA-N 0 1 314.385 2.876 40 0 DFABMN C[C@H]1C[C@@H](OC[C@H](O)CN2C[C@@H](C)O[C@@H](C)C2)CC(C)(C)C1 ZINC000095532664 426373722 /nfs/dbraw/zinc/37/37/22/426373722.db2.gz NXZJLWYLJHLXEE-FIDHJVLJSA-N 0 1 313.482 2.688 40 0 DFABMN Fc1cccnc1N[C@H]1CO[C@]2(CCN(Cc3ccco3)C2)C1 ZINC000096047630 426391601 /nfs/dbraw/zinc/39/16/01/426391601.db2.gz WVIOTFNXTCKTOO-CXAGYDPISA-N 0 1 317.364 2.659 40 0 DFABMN Cc1cccc(CN2CCC[C@@]3(CCN(c4ncccn4)C3)C2)n1 ZINC000096216154 426408164 /nfs/dbraw/zinc/40/81/64/426408164.db2.gz XHFKVDFEFNVPTN-LJQANCHMSA-N 0 1 323.444 2.673 40 0 DFABMN O=C([O-])[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)c1ccccc1 ZINC000100391796 426481856 /nfs/dbraw/zinc/48/18/56/426481856.db2.gz IWUFTOBAXFRALB-SJORKVTESA-N 0 1 309.365 2.702 40 0 DFABMN Cc1[nH]n(-c2ccccc2)c(=O)c1NC(=O)c1ccc(C)cc1 ZINC000100938974 426483559 /nfs/dbraw/zinc/48/35/59/426483559.db2.gz HECYOUNUQOHNDS-MRXNPFEDSA-N 0 1 307.353 2.516 40 0 DFABMN Cc1cc[nH+]c(NCc2cnn(-c3ccccc3C(=O)[O-])c2)c1 ZINC000257210463 427308998 /nfs/dbraw/zinc/30/89/98/427308998.db2.gz BUSHAQSLPWKZKD-UHFFFAOYSA-N 0 1 308.341 2.886 40 0 DFABMN Cc1cc2cncn2c([C@H]2CCCCN2C(=O)c2cccnc2)n1 ZINC000257224392 427316410 /nfs/dbraw/zinc/31/64/10/427316410.db2.gz FBQPBNJIMDDVFH-MRXNPFEDSA-N 0 1 321.384 2.800 40 0 DFABMN CCCCc1ncc(CN2CCC[C@@H]2c2cncc(NC)n2)[nH]1 ZINC000257257574 427325441 /nfs/dbraw/zinc/32/54/41/427325441.db2.gz KQFIFMLYJAJSJU-OAHLLOKOSA-N 0 1 314.437 2.921 40 0 DFABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)Cc2cccs2)C1 ZINC000257263393 427329538 /nfs/dbraw/zinc/32/95/38/427329538.db2.gz LPRWOUWBQXFBNU-ZDUSSCGKSA-N 0 1 303.431 2.803 40 0 DFABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)CC2(O)CCCCC2)C1 ZINC000257326132 427333076 /nfs/dbraw/zinc/33/30/76/427333076.db2.gz WVYGWOGTEXOBFI-CQSZACIVSA-N 0 1 305.422 2.509 40 0 DFABMN CN1C(=O)c2n[nH]c(-c3ccc(F)cc3)c2[C@H]1c1cccnc1 ZINC000006747806 277020989 /nfs/dbraw/zinc/02/09/89/277020989.db2.gz RKAHUWVVWRSBNE-MRXNPFEDSA-N 0 1 308.316 2.786 40 0 DFABMN CC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c(C)[nH]nc2C[C@]1(C)O ZINC000004111566 277100159 /nfs/dbraw/zinc/10/01/59/277100159.db2.gz OATADCACUCTNIL-NCOADZHNSA-N 0 1 302.349 2.716 40 0 DFABMN COc1ccc([C@H]2c3c(C)[nH]nc3C[C@@](C)(O)[C@@H]2C(C)=O)cc1 ZINC000013142924 295252848 /nfs/dbraw/zinc/25/28/48/295252848.db2.gz HDMQMOKRQPHFHG-WNRNVDISSA-N 0 1 314.385 2.585 40 0 DFABMN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000257248733 302329992 /nfs/dbraw/zinc/32/99/92/302329992.db2.gz JEYJIGKDAYQMTR-GFCCVEGCSA-N 0 1 320.780 2.840 40 0 DFABMN Cc1nnc(CN[C@@H]2CCCC[C@@H]2Oc2cccc(C)c2)n1C ZINC000195570267 323284147 /nfs/dbraw/zinc/28/41/47/323284147.db2.gz LLEGQPULKSJRRA-SJORKVTESA-N 0 1 314.433 2.912 40 0 DFABMN CCOc1ccc([C@H](N)c2n[nH]c(C3CC3)n2)cc1OCC ZINC000095534588 185379033 /nfs/dbraw/zinc/37/90/33/185379033.db2.gz HCHJUJAROSWZKJ-AWEZNQCLSA-N 0 1 302.378 2.528 40 0 DFABMN CC[C@@H](NC(=O)[C@H]1SCCc2ccccc21)c1n[nH]c(C)n1 ZINC000081859903 192333411 /nfs/dbraw/zinc/33/34/11/192333411.db2.gz KAEJTJRZCYYSCA-KGLIPLIRSA-N 0 1 316.430 2.711 40 0 DFABMN Cn1c2ccc(Cl)cc2nc1CN1CCCC[C@@H]1CCO ZINC000078922845 185128925 /nfs/dbraw/zinc/12/89/25/185128925.db2.gz HENIBABYCAITFO-CYBMUJFWSA-N 0 1 307.825 2.964 40 0 DFABMN Cc1nnc(NC(=O)c2cc(Cl)ccc2OC(F)F)[nH]1 ZINC000079013192 185146479 /nfs/dbraw/zinc/14/64/79/185146479.db2.gz YGRZXYBDYLUPHG-UHFFFAOYSA-N 0 1 302.668 2.620 40 0 DFABMN Cc1n[nH]c(NC(=O)c2cc(Cl)ccc2OC(F)F)n1 ZINC000079013192 185146482 /nfs/dbraw/zinc/14/64/82/185146482.db2.gz YGRZXYBDYLUPHG-UHFFFAOYSA-N 0 1 302.668 2.620 40 0 DFABMN Cc1cc(NS(=O)(=O)c2ccc(F)cc2Cl)ccn1 ZINC000079029273 185147413 /nfs/dbraw/zinc/14/74/13/185147413.db2.gz PUQUZUQBOPGPRS-UHFFFAOYSA-N 0 1 300.742 2.983 40 0 DFABMN CC(C)[N@@H+](CC(=O)[O-])C[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393430 185168938 /nfs/dbraw/zinc/16/89/38/185168938.db2.gz HCJFGBIEPUFHJP-KRWDZBQOSA-N 0 1 304.434 2.694 40 0 DFABMN CC(C)[N@H+](CC(=O)[O-])C[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393430 185168939 /nfs/dbraw/zinc/16/89/39/185168939.db2.gz HCJFGBIEPUFHJP-KRWDZBQOSA-N 0 1 304.434 2.694 40 0 DFABMN COc1ccc([C@H]2CNCCN2C(=O)c2ccccc2F)cc1 ZINC000585182262 398437578 /nfs/dbraw/zinc/43/75/78/398437578.db2.gz GRUMEIZOEQHYCM-QGZVFWFLSA-N 0 1 314.360 2.621 40 0 DFABMN c1c[nH]c(-c2nccnc2[C@H]2CCCN2Cc2cccnc2)n1 ZINC000585178862 398437649 /nfs/dbraw/zinc/43/76/49/398437649.db2.gz TWJIEAACYPPENP-CQSZACIVSA-N 0 1 306.373 2.599 40 0 DFABMN OCCN1CCC[C@H](c2nccnc2Oc2ccc(F)cc2)C1 ZINC000072361602 191131605 /nfs/dbraw/zinc/13/16/05/191131605.db2.gz GKNBCHVBXHIUBL-ZDUSSCGKSA-N 0 1 317.364 2.580 40 0 DFABMN CN(CCc1ccncc1)C(=O)c1cc([C@H]2CCCN2C)ccn1 ZINC000072365738 191135375 /nfs/dbraw/zinc/13/53/75/191135375.db2.gz QJFJOGGJNSCQTP-GOSISDBHSA-N 0 1 324.428 2.558 40 0 DFABMN Cc1nc([N-]c2nncs2)cc([C@@H]2CC[N@H+](C(C)C)C2)n1 ZINC000072382651 191142644 /nfs/dbraw/zinc/14/26/44/191142644.db2.gz DIAJSSXMSCPFEY-LLVKDONJSA-N 0 1 304.423 2.578 40 0 DFABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2cc(C(C)C)no2)C1 ZINC000072385754 191143951 /nfs/dbraw/zinc/14/39/51/191143951.db2.gz GKVGJXMVPZUNGW-GFCCVEGCSA-N 0 1 302.378 2.849 40 0 DFABMN Cc1cccc(C)c1NC(=O)c1ccccc1NS(C)(=O)=O ZINC000107929752 398705554 /nfs/dbraw/zinc/70/55/54/398705554.db2.gz CCACMAMLZILGRK-UHFFFAOYSA-N 0 1 318.398 2.927 40 0 DFABMN O=C(Cc1ccccc1F)NCCc1nc2ccc(F)cc2[nH]1 ZINC000080939285 192202896 /nfs/dbraw/zinc/20/28/96/192202896.db2.gz XPGVJGXCNJKACU-UHFFFAOYSA-N 0 1 315.323 2.743 40 0 DFABMN COC[C@@H](C)N(C)C(=O)c1cc(-c2ccccc2Cl)[nH]n1 ZINC000193688614 201104179 /nfs/dbraw/zinc/10/41/79/201104179.db2.gz DLJHPNBBYZCZJQ-SNVBAGLBSA-N 0 1 307.781 2.837 40 0 DFABMN CO[C@@H](C)c1nc(C)c(C(=O)Nc2nc(C(C)C)n[nH]2)s1 ZINC000079018278 399009570 /nfs/dbraw/zinc/00/95/70/399009570.db2.gz CSSFRXYIHIPJNG-QMMMGPOBSA-N 0 1 309.395 2.653 40 0 DFABMN CO[C@@H](C)c1nc(C)c(C(=O)Nc2n[nH]c(C(C)C)n2)s1 ZINC000079018278 399009573 /nfs/dbraw/zinc/00/95/73/399009573.db2.gz CSSFRXYIHIPJNG-QMMMGPOBSA-N 0 1 309.395 2.653 40 0 DFABMN CSc1nsc(NC(=O)c2ncoc2-c2ccco2)n1 ZINC000079055592 399012722 /nfs/dbraw/zinc/01/27/22/399012722.db2.gz XNDSHVIWJFARHN-UHFFFAOYSA-N 0 1 308.344 2.760 40 0 DFABMN CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2)c(C)s1 ZINC000006680069 181370341 /nfs/dbraw/zinc/37/03/41/181370341.db2.gz PZFPPYHXBOSCBI-UHFFFAOYSA-N 0 1 324.427 2.607 40 0 DFABMN Nc1cc(CC[C@H]2CN(Cc3ccccc3F)CCO2)ccn1 ZINC000257276829 203005453 /nfs/dbraw/zinc/00/54/53/203005453.db2.gz NVIKVGSTYYXDMZ-INIZCTEOSA-N 0 1 315.392 2.637 40 0 DFABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2n[nH]c3ccccc32)C1 ZINC000257285538 203011773 /nfs/dbraw/zinc/01/17/73/203011773.db2.gz PHQPWNRXQJGGDO-LBPRGKRZSA-N 0 1 309.373 2.614 40 0 DFABMN O=C1c2ccccc2CCN1C1CCN(Cc2cccnc2)CC1 ZINC000257314098 203039093 /nfs/dbraw/zinc/03/90/93/203039093.db2.gz UVHIVLRFGQIHPT-UHFFFAOYSA-N 0 1 321.424 2.745 40 0 DFABMN Cc1cn(C)c([C@@H]2CCC[N@@H+](Cc3ccc(C(=O)[O-])cc3)C2)n1 ZINC000257323165 203048270 /nfs/dbraw/zinc/04/82/70/203048270.db2.gz WIZJQNGVLXGYDN-MRXNPFEDSA-N 0 1 313.401 2.806 40 0 DFABMN Cc1cc(-c2ccc(C(=O)[O-])cc2)nc([C@@H]2CCC[N@H+](C)C2)n1 ZINC000257339475 203060941 /nfs/dbraw/zinc/06/09/41/203060941.db2.gz ZBWHTWLROUJXRC-OAHLLOKOSA-N 0 1 311.385 2.959 40 0 DFABMN NC(=O)[C@@H]1CCCN1Cc1cccc(N[C@@H]2CCC23CCC3)c1 ZINC000282669486 217165647 /nfs/dbraw/zinc/16/56/47/217165647.db2.gz JAGFGSLYYTUKCQ-DLBZAZTESA-N 0 1 313.445 2.881 40 0 DFABMN C[C@@H](NCCC1OCCO1)c1nc(-c2ccc(Cl)cc2)no1 ZINC000195565997 399186787 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/nfs/dbraw/zinc/41/08/02/426410802.db2.gz PAVBHSDLKDGLND-SJORKVTESA-N 0 1 306.475 2.823 40 0 DFABMN c1csc(CN2Cc3n[nH]c(COc4cccnc4)c3C2)c1 ZINC000096260225 426412689 /nfs/dbraw/zinc/41/26/89/426412689.db2.gz XSTWDXYRWBLLOJ-UHFFFAOYSA-N 0 1 312.398 2.961 40 0 DFABMN CC[C@H]([C@@H](N)c1ccc(Br)cc1)S(=O)(=O)CC ZINC000096524930 426438839 /nfs/dbraw/zinc/43/88/39/426438839.db2.gz ZBEIKTBLKSBPIH-NEPJUHHUSA-N 0 1 320.252 2.662 40 0 DFABMN C[C@H](c1cnccn1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000100191329 426481368 /nfs/dbraw/zinc/48/13/68/426481368.db2.gz PKYBOILXNQBIFL-KGLIPLIRSA-N 0 1 320.437 2.774 40 0 DFABMN C(O[C@H]1CCOC2(CN(C3CCOCC3)C2)C1)C1CCCC1 ZINC000247938881 426967995 /nfs/dbraw/zinc/96/79/95/426967995.db2.gz HRZACAAJDADVCL-KRWDZBQOSA-N 0 1 309.450 2.606 40 0 DFABMN Cc1cncc([C@@H]2CCCN2C(=O)c2[nH]nc3ccccc32)n1 ZINC000257201035 427309071 /nfs/dbraw/zinc/30/90/71/427309071.db2.gz AFWQBRKROOGHRX-HNNXBMFYSA-N 0 1 307.357 2.639 40 0 DFABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 ZINC000257208584 427309876 /nfs/dbraw/zinc/30/98/76/427309876.db2.gz BMTJUSWZCFJDNO-OAHLLOKOSA-N 0 1 315.392 2.881 40 0 DFABMN O[C@H]1CCN(Cc2cncs2)CC[C@@H]1Oc1ccc(F)cc1 ZINC000257286156 427331601 /nfs/dbraw/zinc/33/16/01/427331601.db2.gz PKNKMELVOZQRBJ-HOTGVXAUSA-N 0 1 322.405 2.687 40 0 DFABMN O=C1NC2(CCN(Cc3cccs3)CC2)Nc2ccccc21 ZINC000013566600 275022270 /nfs/dbraw/zinc/02/22/70/275022270.db2.gz HVQYHAJRZAAPCG-UHFFFAOYSA-N 0 1 313.426 2.896 40 0 DFABMN Cc1cc(CCC(=O)[O-])cc([C@@H]2CCC[N@H+]2C2CCOCC2)n1 ZINC000257224393 301269374 /nfs/dbraw/zinc/26/93/74/301269374.db2.gz FBQWUDFUTZDASU-KRWDZBQOSA-N 0 1 318.417 2.723 40 0 DFABMN CN(CC(=O)N1CC2(CC2)c2ccccc21)[C@H]1CCSC1 ZINC000195547440 323284121 /nfs/dbraw/zinc/28/41/21/323284121.db2.gz KTROSKHMUURSAP-ZDUSSCGKSA-N 0 1 302.443 2.502 40 0 DFABMN CC(C)[C@H]([NH3+])c1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000095534756 185379316 /nfs/dbraw/zinc/37/93/16/185379316.db2.gz KZKLBHFUHKYPBV-JTQLQIEISA-N 0 1 311.183 2.596 40 0 DFABMN Cn1c2ccc(Cl)cc2nc1CN1CCCC[C@H]1CCO ZINC000078922860 185129035 /nfs/dbraw/zinc/12/90/35/185129035.db2.gz HENIBABYCAITFO-ZDUSSCGKSA-N 0 1 307.825 2.964 40 0 DFABMN CCc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1 ZINC000008477334 398373184 /nfs/dbraw/zinc/37/31/84/398373184.db2.gz GEDAHTLZUAVKFJ-RVDMUPIBSA-N 0 1 312.369 2.653 40 0 DFABMN Cc1ccc(CN2CC[C@](O)(COc3ccccc3C)C2)cn1 ZINC000585275940 398438246 /nfs/dbraw/zinc/43/82/46/398438246.db2.gz GUVJTTQSVLUJMA-LJQANCHMSA-N 0 1 312.413 2.714 40 0 DFABMN CO[C@@]1(COc2ccccc2)CCCN(Cc2c[nH]nc2C)C1 ZINC000585275029 398438325 /nfs/dbraw/zinc/43/83/25/398438325.db2.gz UGBSQGMLMWPKQC-SFHVURJKSA-N 0 1 315.417 2.778 40 0 DFABMN Cc1ccc(OC[C@]2(O)CCN(Cc3cccc(C)n3)C2)cc1 ZINC000585269165 398437244 /nfs/dbraw/zinc/43/72/44/398437244.db2.gz LBGMDPYQMCZJGR-IBGZPJMESA-N 0 1 312.413 2.714 40 0 DFABMN CCc1nnc([N-]c2cc([C@@H]3CCC[N@H+]3C)nc(C)n2)s1 ZINC000072360123 191131035 /nfs/dbraw/zinc/13/10/35/191131035.db2.gz REBVQFYQFKBTJV-NSHDSACASA-N 0 1 304.423 2.709 40 0 DFABMN Cc1cccc(NC(=O)[C@H](Cc2ccccc2)c2nn[nH]n2)c1C ZINC000004169445 181081108 /nfs/dbraw/zinc/08/11/08/181081108.db2.gz CIWTVNQVIAPPAR-OAHLLOKOSA-N 0 1 321.384 2.782 40 0 DFABMN Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)c2nn[nH]n2)c1C ZINC000004169444 181081326 /nfs/dbraw/zinc/08/13/26/181081326.db2.gz CIWTVNQVIAPPAR-HNNXBMFYSA-N 0 1 321.384 2.782 40 0 DFABMN CCn1cc([C@@H]2NCCc3c4cc(OC)ccc4[nH]c32)c(C)n1 ZINC000005658955 181268706 /nfs/dbraw/zinc/26/87/06/181268706.db2.gz JKTBTDPFGHMFMG-KRWDZBQOSA-N 0 1 310.401 2.936 40 0 DFABMN COc1cc(NC(=O)N2CCN(C(C)C)CC2)ccc1Cl ZINC000194368100 201212297 /nfs/dbraw/zinc/21/22/97/201212297.db2.gz ZBBUSMDJOLVQKS-UHFFFAOYSA-N 0 1 311.813 2.907 40 0 DFABMN Cc1cc([C@H]2CCCN([C@@H]3CCN(c4ccccc4)C3=O)C2)n[nH]1 ZINC000078901088 398997691 /nfs/dbraw/zinc/99/76/91/398997691.db2.gz YGOYYHGAGZYQIK-MAUKXSAKSA-N 0 1 324.428 2.703 40 0 DFABMN Cc1cc([C@H]2CCCN([C@@H]3CCN(c4ccccc4)C3=O)C2)[nH]n1 ZINC000078901088 398997697 /nfs/dbraw/zinc/99/76/97/398997697.db2.gz YGOYYHGAGZYQIK-MAUKXSAKSA-N 0 1 324.428 2.703 40 0 DFABMN COc1ccc(CN2CC[C@H](c3nccc(C)n3)C2)c(F)c1 ZINC000257275657 203003855 /nfs/dbraw/zinc/00/38/55/203003855.db2.gz NQHQWEMXLYZHSH-AWEZNQCLSA-N 0 1 301.365 2.922 40 0 DFABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2ccc(N3CCCC3)cc2)C1 ZINC000257308860 203033608 /nfs/dbraw/zinc/03/36/08/203033608.db2.gz TYMCGSFWUAOWJU-MRXNPFEDSA-N 0 1 324.428 2.948 40 0 DFABMN Cc1ncc(CN(C)C)c([C@@H]2CCCN2Cc2cncs2)n1 ZINC000257330052 203052859 /nfs/dbraw/zinc/05/28/59/203052859.db2.gz XMPAKVPKXRQGPO-HNNXBMFYSA-N 0 1 317.462 2.640 40 0 DFABMN Cc1nc([C@@H]2CN(Cc3cccc4[nH]ccc43)CCO2)cc(=O)[nH]1 ZINC000257311935 203037511 /nfs/dbraw/zinc/03/75/11/203037511.db2.gz ULROOBMZXPSAMU-KRWDZBQOSA-N 0 1 324.384 2.545 40 0 DFABMN CC(=O)N1CCN(CC2(O)CCCCC2)[C@H](c2ccccc2)C1 ZINC000257314182 203038923 /nfs/dbraw/zinc/03/89/23/203038923.db2.gz UVQZHJSZFDRMEB-SFHVURJKSA-N 0 1 316.445 2.587 40 0 DFABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000257319126 203042637 /nfs/dbraw/zinc/04/26/37/203042637.db2.gz VQWSQCGPDRREDQ-OAHLLOKOSA-N 0 1 313.401 2.578 40 0 DFABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)Cc2c[nH]c3ccccc23)C1 ZINC000257318529 203043524 /nfs/dbraw/zinc/04/35/24/203043524.db2.gz VOHMJHZNUSXJOS-ZDUSSCGKSA-N 0 1 308.385 2.758 40 0 DFABMN Cc1cc(=O)[nH]c([C@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC000019117992 182104919 /nfs/dbraw/zinc/10/49/19/182104919.db2.gz LEPBMSMLLQNRKE-AWEZNQCLSA-N 0 1 301.365 2.597 40 0 DFABMN CCSc1ncc(CN(C)Cc2n[nH]c3c2CCCC3)cn1 ZINC000019520511 182127126 /nfs/dbraw/zinc/12/71/26/182127126.db2.gz KNRYYDMBEMGLNI-UHFFFAOYSA-N 0 1 317.462 2.823 40 0 DFABMN C[C@H](Cc1ccccn1)N(C)Cc1ccnc(N2CCCC2)n1 ZINC000019456964 182123707 /nfs/dbraw/zinc/12/37/07/182123707.db2.gz LHVCMLVCBWJFEY-OAHLLOKOSA-N 0 1 311.433 2.535 40 0 DFABMN COc1ccc(CCNC(=O)c2c[nH]c3ccccc3c2=O)cc1 ZINC000022233889 182314290 /nfs/dbraw/zinc/31/42/90/182314290.db2.gz HRXHWVJATJLKOQ-UHFFFAOYSA-N 0 1 322.364 2.509 40 0 DFABMN COc1ccc(CN2CCC(OC[C@@H]3CCCO3)CC2)cc1F ZINC000083414583 542502836 /nfs/dbraw/zinc/50/28/36/542502836.db2.gz YLXWIFXTVNFAQI-INIZCTEOSA-N 0 1 323.408 2.994 40 0 DFABMN CCc1noc([C@H](C)N[C@@H]2CCN(C(=O)C(C)C)C[C@@H]2CC)n1 ZINC000083830474 542504343 /nfs/dbraw/zinc/50/43/43/542504343.db2.gz MMTFCZYKGUZXBA-MELADBBJSA-N 0 1 322.453 2.566 40 0 DFABMN CS(=O)(=O)CCN1CCC[C@H]1Cc1cccc2ccccc21 ZINC000083984645 542505077 /nfs/dbraw/zinc/50/50/77/542505077.db2.gz NRIDNUKZBFPYSQ-KRWDZBQOSA-N 0 1 317.454 2.891 40 0 DFABMN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(Cl)c3)[C@@H]2N)cc1 ZINC000252516043 257106687 /nfs/dbraw/zinc/10/66/87/257106687.db2.gz PNUSQSAOUXUMJN-PMPSAXMXSA-N 0 1 321.829 2.915 40 0 DFABMN CCc1ccc([C@@H]2[C@@H](N)[C@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000252516522 257106690 /nfs/dbraw/zinc/10/66/90/257106690.db2.gz TWJKISVPJIDOMZ-ZACQAIPSSA-N 0 1 301.411 2.516 40 0 DFABMN CCN1CCN(c2ccc([C@H](O)c3ccccc3)c(C)n2)CC1 ZINC000072224676 257123810 /nfs/dbraw/zinc/12/38/10/257123810.db2.gz PEHYJGCEWRHECM-LJQANCHMSA-N 0 1 311.429 2.614 40 0 DFABMN Cc1cccc(-n2[nH]c(CSc3nnc(N)s3)cc2=O)c1 ZINC000010157368 425699693 /nfs/dbraw/zinc/69/96/93/425699693.db2.gz FDECCFRKFOWJCS-UHFFFAOYSA-N 0 1 319.415 2.612 40 0 DFABMN O=C(C1CC1)N1CCC[C@@H]1c1n[nH]c(-c2ccc(F)cc2)n1 ZINC000012115762 425718747 /nfs/dbraw/zinc/71/87/47/425718747.db2.gz NTCAGZQKTHIWAT-CYBMUJFWSA-N 0 1 300.337 2.684 40 0 DFABMN O=C(C1CC1)N1CCC[C@@H]1c1nc(-c2ccc(F)cc2)n[nH]1 ZINC000012115762 425718748 /nfs/dbraw/zinc/71/87/48/425718748.db2.gz NTCAGZQKTHIWAT-CYBMUJFWSA-N 0 1 300.337 2.684 40 0 DFABMN CCOc1ccc(NC(=O)c2nc3ccccc3c(=O)[nH]2)cc1 ZINC000028210312 425820421 /nfs/dbraw/zinc/82/04/21/425820421.db2.gz VRJRPBGWOXWJKH-UHFFFAOYSA-N 0 1 309.325 2.574 40 0 DFABMN CC[C@H](OC[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1)c1ccccc1 ZINC000034930246 425842931 /nfs/dbraw/zinc/84/29/31/425842931.db2.gz KRRYYKWWKBFUNM-ATLSCFEFSA-N 0 1 307.434 2.624 40 0 DFABMN COc1cccc2cc(C(=O)NCCN3CCCCC3)oc21 ZINC000076380558 426109921 /nfs/dbraw/zinc/10/99/21/426109921.db2.gz WQQZZJIYPDULNR-UHFFFAOYSA-N 0 1 302.374 2.657 40 0 DFABMN CC(C)N(Cc1ccccc1)C[C@H]1CCCC[N@H+]1CC(=O)[O-] ZINC000079416191 426191795 /nfs/dbraw/zinc/19/17/95/426191795.db2.gz HJOIRMQQGMKLHB-QGZVFWFLSA-N 0 1 304.434 2.836 40 0 DFABMN CC(C)[N@@H+](Cc1ccccc1)C[C@H]1CCCCN1CC(=O)[O-] ZINC000079416191 426191796 /nfs/dbraw/zinc/19/17/96/426191796.db2.gz HJOIRMQQGMKLHB-QGZVFWFLSA-N 0 1 304.434 2.836 40 0 DFABMN CC(C)[N@H+](Cc1ccccc1)C[C@H]1CCCCN1CC(=O)[O-] ZINC000079416191 426191799 /nfs/dbraw/zinc/19/17/99/426191799.db2.gz HJOIRMQQGMKLHB-QGZVFWFLSA-N 0 1 304.434 2.836 40 0 DFABMN CC(C)[N@@H+](CC(=O)[O-])[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C ZINC000083318398 426230051 /nfs/dbraw/zinc/23/00/51/426230051.db2.gz RPDWJAAJTBDKPB-STQMWFEESA-N 0 1 314.426 2.617 40 0 DFABMN CC(C)(C)c1csc(CN2CC[C@@H](CN3CCOCC3)C2)n1 ZINC000084284734 426236580 /nfs/dbraw/zinc/23/65/80/426236580.db2.gz KFKCFKPMMZNTAS-AWEZNQCLSA-N 0 1 323.506 2.595 40 0 DFABMN CC(C)Oc1ncnc2c1CCN(Cc1ccsc1)CC2 ZINC000096058780 426395050 /nfs/dbraw/zinc/39/50/50/426395050.db2.gz MPOZNAPKXDSGOJ-UHFFFAOYSA-N 0 1 303.431 2.926 40 0 DFABMN Cc1cccc(CN2CCC[C@@]3(C[C@H](OCC4CC4)CO3)C2)n1 ZINC000096073857 426395762 /nfs/dbraw/zinc/39/57/62/426395762.db2.gz VWJNTPTVVXTNME-RBUKOAKNSA-N 0 1 316.445 2.940 40 0 DFABMN c1cc(CN2CC[C@]3(C[C@H](OCc4cccnc4)CO3)C2)co1 ZINC000096107608 426398635 /nfs/dbraw/zinc/39/86/35/426398635.db2.gz JMXGSXFODNKOGV-ROUUACIJSA-N 0 1 314.385 2.625 40 0 DFABMN c1cc(CN2CC[C@]3(C[C@@H](OCc4ccccn4)CO3)C2)co1 ZINC000096107813 426399099 /nfs/dbraw/zinc/39/90/99/426399099.db2.gz UYKDHLWJTBOYFC-MSOLQXFVSA-N 0 1 314.385 2.625 40 0 DFABMN Cc1cc(CN2CC[C@H]3C[C@@H](c4noc(C)n4)O[C@@H]3C2)oc1C ZINC000096046411 426390644 /nfs/dbraw/zinc/39/06/44/426390644.db2.gz SBVOBGUVCMLRBV-CWRNSKLLSA-N 0 1 317.389 2.940 40 0 DFABMN Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(Cc3cccs3)C2)n1 ZINC000096057619 426392826 /nfs/dbraw/zinc/39/28/26/426392826.db2.gz PDDGOLUNOSVONN-IACUBPJLSA-N 0 1 305.403 2.587 40 0 DFABMN Cc1noc(C)c1CN1CCC[C@@]2(CCN(C(=O)C3CC3)C2)C1 ZINC000096216084 426408454 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/nfs/dbraw/zinc/05/03/06/203050306.db2.gz XFJSSLQQCIHAQR-ROUUACIJSA-N 0 1 316.376 2.625 40 0 DFABMN CCCC(=O)NCc1ccc(-c2cc(CN(C)C)n(C)n2)cc1 ZINC000019501770 182125756 /nfs/dbraw/zinc/12/57/56/182125756.db2.gz DXHUEEWDLKTZOD-UHFFFAOYSA-N 0 1 314.433 2.565 40 0 DFABMN O=Cc1ccc(OCCN2CCN(Cc3ccccc3)CC2)cc1 ZINC000020131536 182190973 /nfs/dbraw/zinc/19/09/73/182190973.db2.gz XOMMUAURGFAVFK-UHFFFAOYSA-N 0 1 324.424 2.696 40 0 DFABMN CNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 ZINC000038832083 183011193 /nfs/dbraw/zinc/01/11/93/183011193.db2.gz MGMHBVNXNFNUHH-NSHDSACASA-N 0 1 301.217 2.951 40 0 DFABMN O=C(OCc1ccccc1)N1CCNC[C@@H]1Cc1ccccc1 ZINC000039952229 183023627 /nfs/dbraw/zinc/02/36/27/183023627.db2.gz HCQYTZKUECDAAC-SFHVURJKSA-N 0 1 310.397 2.840 40 0 DFABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NC1CCCCC1 ZINC000008300480 542418091 /nfs/dbraw/zinc/41/80/91/542418091.db2.gz OKDVBPWJMVNNOY-OFQRWUPVSA-N 0 1 309.523 2.904 40 0 biogenic,in-vitro DFABMN COc1ccc([C@H](N)c2nnc(-c3ccccc3)[nH]2)cc1OC 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40 0 DFABMN Cc1n[nH]c(NC(=O)c2cc(Br)cn2C(C)C)n1 ZINC000078932479 426188431 /nfs/dbraw/zinc/18/84/31/426188431.db2.gz ICLLQYXPUAFRFT-UHFFFAOYSA-N 0 1 312.171 2.510 40 0 DFABMN COC(=O)c1cc2[nH]c(SC)nc2c(Br)c1 ZINC000085388583 426251395 /nfs/dbraw/zinc/25/13/95/426251395.db2.gz VMYWMXKCHVSUAE-UHFFFAOYSA-N 0 1 301.165 2.834 40 0 DFABMN CC(C)N(C)Cc1cnc2n1CCN(Cc1ccco1)[C@H]2C ZINC000096061975 426395453 /nfs/dbraw/zinc/39/54/53/426395453.db2.gz DUOFVLOLVMSPBW-AWEZNQCLSA-N 0 1 302.422 2.893 40 0 DFABMN Cc1nc2c(cc1C(=O)[O-])CC[N@@H+](Cc1ccsc1)CC2 ZINC000096189557 426404872 /nfs/dbraw/zinc/40/48/72/426404872.db2.gz BOUKMXRWMIGUPN-UHFFFAOYSA-N 0 1 302.399 2.751 40 0 DFABMN CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2ccc3c(c2)OCO3)O1 ZINC000096186637 426405090 /nfs/dbraw/zinc/40/50/90/426405090.db2.gz NFBWXMJYGDZUQB-PMPSAXMXSA-N 0 1 319.401 2.574 40 0 DFABMN N[C@@H](c1nnc(-c2cccc(O)c2)[nH]1)c1ccc(Cl)cc1 ZINC000095533956 426374123 /nfs/dbraw/zinc/37/41/23/426374123.db2.gz BMSCTBATGLRPOP-CYBMUJFWSA-N 0 1 300.749 2.879 40 0 DFABMN Cc1ncsc1CN1CC[C@H]2C[C@H](c3ccncn3)O[C@@H]2C1 ZINC000096046141 426391015 /nfs/dbraw/zinc/39/10/15/426391015.db2.gz ORGPAOQQDWRSCC-NWANDNLSSA-N 0 1 316.430 2.594 40 0 DFABMN O=C(c1ccsc1)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 ZINC000096055841 426392612 /nfs/dbraw/zinc/39/26/12/426392612.db2.gz KHQNCAGUAICNIA-JKSUJKDBSA-N 0 1 313.426 2.632 40 0 DFABMN Cc1noc([C@@H]2CC[C@@H]3[C@@H](CCN3Cc3ccsc3)O2)n1 ZINC000096057352 426392718 /nfs/dbraw/zinc/39/27/18/426392718.db2.gz OPFYKTXAIMYKMX-MCIONIFRSA-N 0 1 305.403 2.934 40 0 DFABMN Cc1noc(C)c1CN1CCC[C@]2(CCN(C(=O)C3CC3)C2)C1 ZINC000096216080 426408493 /nfs/dbraw/zinc/40/84/93/426408493.db2.gz OSYMSEOXNUROFH-SFHVURJKSA-N 0 1 317.433 2.516 40 0 DFABMN O=C(c1ccsc1)N1C[C@@H]2CCN(Cc3ccco3)[C@@H]2C1 ZINC000096246073 426411197 /nfs/dbraw/zinc/41/11/97/426411197.db2.gz OXRHTOXWRJLHGB-SWLSCSKDSA-N 0 1 302.399 2.688 40 0 DFABMN O=C(Nc1n[nH]c2cccc(F)c21)c1cc(-c2cccnc2)n[nH]1 ZINC000218551713 426568388 /nfs/dbraw/zinc/56/83/88/426568388.db2.gz PQMALHUANJCKPM-UHFFFAOYSA-N 0 1 322.303 2.739 40 0 DFABMN CNc1nc(C(C)C)cc(N2CCc3cc(OC)ccc3C2)n1 ZINC000328979203 427017918 /nfs/dbraw/zinc/01/79/18/427017918.db2.gz GERMNNNAIYVAAM-UHFFFAOYSA-N 0 1 312.417 3.213 40 0 DFABMN CCNc1nc(NCc2ccc(Cl)cc2)cc(C2CC2)n1 ZINC000329038676 427030069 /nfs/dbraw/zinc/03/00/69/427030069.db2.gz RUGFXOUCOGSWHE-UHFFFAOYSA-N 0 1 302.809 2.895 40 0 DFABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)CCc2cccnc2)C1 ZINC000257215011 427314216 /nfs/dbraw/zinc/31/42/16/427314216.db2.gz COHVEVAEAXTZLP-MRXNPFEDSA-N 0 1 312.417 2.527 40 0 DFABMN c1cc(C[C@H]2CCC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)n[nH]1 ZINC000257254750 427323896 /nfs/dbraw/zinc/32/38/96/427323896.db2.gz KEMWNVQIMCPBPU-CQSZACIVSA-N 0 1 313.401 2.636 40 0 DFABMN Cc1nc(C)c(C(=O)N2CCNC[C@H]2c2ccccc2)s1 ZINC000257342067 427332546 /nfs/dbraw/zinc/33/25/46/427332546.db2.gz ZMYCBAARNYJNRA-AWEZNQCLSA-N 0 1 301.415 2.547 40 0 DFABMN Cn1cnc(CN2CCC[C@@H](Cc3nccn4cccc34)CC2)c1 ZINC000257333010 427333645 /nfs/dbraw/zinc/33/36/45/427333645.db2.gz XZQSROQRYMMHDT-MRXNPFEDSA-N 0 1 323.444 2.913 40 0 DFABMN CN(C)c1noc(CN2CCC[C@@]2(C)Cc2ccccc2)n1 ZINC000192804540 427614846 /nfs/dbraw/zinc/61/48/46/427614846.db2.gz MJUKNFQWPASAEK-KRWDZBQOSA-N 0 1 300.406 2.733 40 0 DFABMN CC(=O)NCc1cccc([C@@H]2CCCN2CCC(F)(F)F)n1 ZINC000257323729 277037853 /nfs/dbraw/zinc/03/78/53/277037853.db2.gz WLPWMGREHTUYLU-AWEZNQCLSA-N 0 1 315.339 2.807 40 0 DFABMN CC[C@H](Sc1ccccc1)C(=O)N1CC[C@@H](c2nc[nH]n2)C1 ZINC000566064315 430236916 /nfs/dbraw/zinc/23/69/16/430236916.db2.gz NIDQKBDIZHOOQY-OCCSQVGLSA-N 0 1 316.430 2.692 40 0 DFABMN CC(=O)[C@H]1[C@H](c2cccc(F)c2)c2c(C)[nH]nc2C[C@]1(C)O ZINC000009356606 278237989 /nfs/dbraw/zinc/23/79/89/278237989.db2.gz NGTLYMQTTVSXRG-IKGGRYGDSA-N 0 1 302.349 2.501 40 0 DFABMN CC1(C)CCc2cc(S(=O)(=O)Nc3cccnc3)ccc2O1 ZINC000223714842 278285480 /nfs/dbraw/zinc/28/54/80/278285480.db2.gz NQGFYRAARVTURN-UHFFFAOYSA-N 0 1 318.398 2.986 40 0 DFABMN Cc1c(Cl)ccc2c1[nH+]cc(C(=O)[O-])c2N1CCOCC1 ZINC000028353820 300958014 /nfs/dbraw/zinc/95/80/14/300958014.db2.gz WBUWQPZFMYIIGN-UHFFFAOYSA-N 0 1 306.749 2.731 40 0 DFABMN CC(=O)Nc1cc(S(=O)(=O)Nc2ccsc2)ccc1F ZINC000078899970 185125138 /nfs/dbraw/zinc/12/51/38/185125138.db2.gz HYBXVSYDEJSFNK-UHFFFAOYSA-N 0 1 314.363 2.646 40 0 DFABMN C[C@@H]1CN(C(=O)CSc2n[nH]c(=S)s2)C(C)(C)C1 ZINC000081965145 192346734 /nfs/dbraw/zinc/34/67/34/192346734.db2.gz GXBMFKFKZBKEPH-ZETCQYMHSA-N 0 1 303.478 2.566 40 0 DFABMN CCN1C(=O)N/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O ZINC000006951308 398357201 /nfs/dbraw/zinc/35/72/01/398357201.db2.gz QDCQZBSRCXANOO-RUDMXATFSA-N 0 1 301.129 2.612 40 0 DFABMN COc1cccc2cc(C(=O)N3CCC[C@@]4(CCN4C)C3)oc21 ZINC000585101858 398431807 /nfs/dbraw/zinc/43/18/07/398431807.db2.gz JHZTWPGWVWLXCQ-GOSISDBHSA-N 0 1 314.385 2.752 40 0 DFABMN Cc1cc2ncc(-c3cccc([C@H]4CNCCO4)n3)n2c(C)c1 ZINC000585263311 398437511 /nfs/dbraw/zinc/43/75/11/398437511.db2.gz VNLIVJGCDQXIMP-QGZVFWFLSA-N 0 1 308.385 2.674 40 0 DFABMN CCc1cc(CN2CC[C@H](Cc3cccc(F)c3)[C@H](O)C2)on1 ZINC000585279953 398439529 /nfs/dbraw/zinc/43/95/29/398439529.db2.gz UJODNLDFKCBJFC-RDTXWAMCSA-N 0 1 318.392 2.802 40 0 DFABMN CCN(CC)C(=O)NCCc1nnc(-c2ccc(Cl)cc2)[nH]1 ZINC000585142142 398436635 /nfs/dbraw/zinc/43/66/35/398436635.db2.gz PSDXTAXTHXOXBT-UHFFFAOYSA-N 0 1 321.812 2.719 40 0 DFABMN CO[C@@]1(COc2ccc(C)cc2)CCN(Cc2c[nH]nc2C)C1 ZINC000585273090 398437389 /nfs/dbraw/zinc/43/73/89/398437389.db2.gz AKWXLVMXMLNYAT-SFHVURJKSA-N 0 1 315.417 2.696 40 0 DFABMN COc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000083434137 192371225 /nfs/dbraw/zinc/37/12/25/192371225.db2.gz KHORCGWXPAYAIP-DLBZAZTESA-N 0 1 311.381 2.995 40 0 DFABMN Cc1nc([N-]c2nncs2)cc([C@H]2CCC[N@@H+]2C(C)C)n1 ZINC000072360154 191131641 /nfs/dbraw/zinc/13/16/41/191131641.db2.gz GLHHNGFGKCNGBW-GFCCVEGCSA-N 0 1 304.423 2.925 40 0 DFABMN CC(=O)N(C)Cc1cncc([C@H]2CCCN2Cc2ccccc2)n1 ZINC000072366121 191135223 /nfs/dbraw/zinc/13/52/23/191135223.db2.gz 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