smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC1CCCCCCC1)c1c[nH]c2ccccc2c1=O ZINC000032656437 344933226 /nfs/dbraw/zinc/93/32/26/344933226.db2.gz IHJIONDWAPDXKA-UHFFFAOYSA-N 0 1 298.386 3.371 40 0 CGABMN CNC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000123400921 187089402 /nfs/dbraw/zinc/08/94/02/187089402.db2.gz QCAWSQATDLWPKR-UHFFFAOYSA-N 0 1 285.734 3.243 40 0 CGABMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000003749263 368519116 /nfs/dbraw/zinc/51/91/16/368519116.db2.gz PWVBPMQEPCZCOW-LLVKDONJSA-N 0 1 287.281 3.002 40 0 CGABMN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1ccc(Cl)cc1Cl ZINC000003754684 368519782 /nfs/dbraw/zinc/51/97/82/368519782.db2.gz SOGZMKJSKYPEKU-LBPRGKRZSA-N 0 1 288.174 3.433 40 0 CGABMN COCCCN(Cc1ccc(C)s1)Cc1ccccn1 ZINC000013990883 368672923 /nfs/dbraw/zinc/67/29/23/368672923.db2.gz FYADLFJBZKADSQ-UHFFFAOYSA-N 0 1 290.432 3.490 40 0 CGABMN Cc1ccc2cc(CNCc3ccccc3F)c(=O)[nH]c2c1 ZINC000013998411 368673245 /nfs/dbraw/zinc/67/32/45/368673245.db2.gz URWUDBJYHUSIPJ-UHFFFAOYSA-N 0 1 296.345 3.265 40 0 CGABMN NCc1ccc(-c2ccccc2Br)o1 ZINC000019413970 368751804 /nfs/dbraw/zinc/75/18/04/368751804.db2.gz PSBGEGVZCYKNCA-UHFFFAOYSA-N 0 1 252.111 3.168 40 0 CGABMN COc1c(C)cc(-c2noc([C@H]3CCCCN3)n2)cc1C ZINC000095095396 370174825 /nfs/dbraw/zinc/17/48/25/370174825.db2.gz DICFDMFKDVZNAC-CYBMUJFWSA-N 0 1 287.363 3.177 40 0 CGABMN Cc1ccc(-c2[nH]nc3c2[C@@H](c2ccco2)N(C)C3=O)cc1 ZINC000004909203 170040032 /nfs/dbraw/zinc/04/00/32/170040032.db2.gz JHDHLYXHKHFGFD-MRXNPFEDSA-N 0 1 293.326 3.153 40 0 CGABMN CCOc1cc2c(cc1OCC)[C@H](c1cccnc1)NCC2 ZINC000020507121 171228989 /nfs/dbraw/zinc/22/89/89/171228989.db2.gz FEJWDECINNPEIH-SFHVURJKSA-N 0 1 298.386 3.114 40 0 CGABMN COc1ccc(-c2c(C)[nH]nc2-n2cccc2)cc1 ZINC000072415051 176399571 /nfs/dbraw/zinc/39/95/71/176399571.db2.gz VOKCEWGOHUNBET-UHFFFAOYSA-N 0 1 253.305 3.184 40 0 CGABMN CC(C)Nc1ncc(CN[C@@H](C)c2ccccc2)cn1 ZINC000062717600 262300049 /nfs/dbraw/zinc/30/00/49/262300049.db2.gz AXNWLNKHJMLRRO-ZDUSSCGKSA-N 0 1 270.380 3.148 40 0 CGABMN COc1cc2[nH]c(C(F)(F)F)nc2cc1Br ZINC000258329747 277389978 /nfs/dbraw/zinc/38/99/78/277389978.db2.gz BKLKOJVBZAMVNG-UHFFFAOYSA-N 0 1 295.058 3.353 40 0 CGABMN Cc1cc(C)cc(NCCc2nc(C(C)(C)C)n[nH]2)c1 ZINC000062719026 524435836 /nfs/dbraw/zinc/43/58/36/524435836.db2.gz FPGHKCWSFWADHT-UHFFFAOYSA-N 0 1 272.396 3.374 40 0 CGABMN Cc1cc(C)cc(NCCc2n[nH]c(C(C)(C)C)n2)c1 ZINC000062719026 524435845 /nfs/dbraw/zinc/43/58/45/524435845.db2.gz FPGHKCWSFWADHT-UHFFFAOYSA-N 0 1 272.396 3.374 40 0 CGABMN CC[C@H](C)Nc1nc(NCc2ccccc2)cc(C2CC2)n1 ZINC000328994547 202144797 /nfs/dbraw/zinc/14/47/97/202144797.db2.gz JFJHFGYAJSSTBA-ZDUSSCGKSA-N 0 1 296.418 3.020 40 0 CGABMN CCNC(=N)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000001596204 368422243 /nfs/dbraw/zinc/42/22/43/368422243.db2.gz FDADKAYXMBUSIV-UHFFFAOYSA-N 0 1 280.784 3.420 40 0 CGABMN Cc1c2c(O)cc(O)cc2oc(=O)c1-c1ccccc1 ZINC000002573898 368466361 /nfs/dbraw/zinc/46/63/61/368466361.db2.gz ZKOFZYMXJHXIOK-UHFFFAOYSA-N 0 1 268.268 3.180 40 0 CGABMN Cc1[nH]nc2c1[C@H](c1ccc(Cl)cc1Cl)N(C)C2=O ZINC000004909149 368559972 /nfs/dbraw/zinc/55/99/72/368559972.db2.gz HOZIAFUZUOCQFA-LBPRGKRZSA-N 0 1 296.157 3.200 40 0 CGABMN CC1(C)Cc2c3c(N)[nH]nc3nc(-c3ccccc3)c2CO1 ZINC000005295731 368561556 /nfs/dbraw/zinc/56/15/56/368561556.db2.gz CXTRHEYADWORIB-UHFFFAOYSA-N 0 1 294.358 3.058 40 0 CGABMN O=C([O-])CCc1[nH+]c(-c2ccccc2)n2ccccc12 ZINC000011569886 368592017 /nfs/dbraw/zinc/59/20/17/368592017.db2.gz RFYPJVDXEXZDAU-UHFFFAOYSA-N 0 1 266.300 3.019 40 0 CGABMN Cc1[nH]c2ccccc2c1CNCc1ccccn1 ZINC000064864592 369660843 /nfs/dbraw/zinc/66/08/43/369660843.db2.gz TUEMLRLRBDVGHX-UHFFFAOYSA-N 0 1 251.333 3.161 40 0 CGABMN Cc1nccc([C@@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC000257235323 190016988 /nfs/dbraw/zinc/01/69/88/190016988.db2.gz GXILLYYBMYGPHW-OAHLLOKOSA-N 0 1 285.366 3.304 40 0 CGABMN CCOc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1 ZINC000006693826 170226845 /nfs/dbraw/zinc/22/68/45/170226845.db2.gz HBDLBMHACOJDGH-UHFFFAOYSA-N 0 1 253.305 3.211 40 0 CGABMN CCC(=O)Nc1ccc(CSc2nnc(CC)[nH]2)cc1 ZINC000020611416 171267610 /nfs/dbraw/zinc/26/76/10/171267610.db2.gz JLHMFCXGGJORTB-UHFFFAOYSA-N 0 1 290.392 3.008 40 0 CGABMN CCC(=O)Nc1ccc(CSc2nc(CC)n[nH]2)cc1 ZINC000020611416 171267611 /nfs/dbraw/zinc/26/76/11/171267611.db2.gz JLHMFCXGGJORTB-UHFFFAOYSA-N 0 1 290.392 3.008 40 0 CGABMN Fc1ccccc1OC1CCN(Cc2ccncc2)CC1 ZINC000072350999 176373416 /nfs/dbraw/zinc/37/34/16/176373416.db2.gz RYOVWHJRSUWLBF-UHFFFAOYSA-N 0 1 286.350 3.264 40 0 CGABMN CCn1c2ccccc2nc1CN1CCCC[C@@H]1C ZINC000076555441 177037905 /nfs/dbraw/zinc/03/79/05/177037905.db2.gz PCZUWHQOFIAKPF-ZDUSSCGKSA-N 0 1 257.381 3.431 40 0 CGABMN COc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3 ZINC000002033971 274140704 /nfs/dbraw/zinc/14/07/04/274140704.db2.gz DZUOQMBJJSBONO-CQSZACIVSA-N 0 1 281.355 3.153 40 0 in-vitro CGABMN CCc1ccc2c(c1)C(=O)CC1(CCN(CC)CC1)O2 ZINC000225817502 276692040 /nfs/dbraw/zinc/69/20/40/276692040.db2.gz BTIIZTVMLGBROH-UHFFFAOYSA-N 0 1 273.376 3.069 40 0 CGABMN CO[C@H]1CCCC[C@H]1OC(=O)CN(C)C1CCCCCC1 ZINC000005748902 277336653 /nfs/dbraw/zinc/33/66/53/277336653.db2.gz OZYVLMYWJFRCQM-JKSUJKDBSA-N 0 1 297.439 3.142 40 0 CGABMN CCOc1ccc([C@@H]2CC[C@H](C(C)=O)C(=O)C2)cc1 ZINC000003195006 368496507 /nfs/dbraw/zinc/49/65/07/368496507.db2.gz IGZJRTICILJXEN-UKRRQHHQSA-N 0 1 260.333 3.127 40 0 CGABMN c1cc2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2cn1 ZINC000004321452 368543228 /nfs/dbraw/zinc/54/32/28/368543228.db2.gz KAZSTFFSCROELQ-UHFFFAOYSA-N 0 1 253.349 3.426 40 0 CGABMN c1cc2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2cn1 ZINC000004321452 368543235 /nfs/dbraw/zinc/54/32/35/368543235.db2.gz KAZSTFFSCROELQ-UHFFFAOYSA-N 0 1 253.349 3.426 40 0 CGABMN CC(=O)c1c(O)cc(C)n(-c2cccc(Cl)c2C)c1=O ZINC000016769453 368720814 /nfs/dbraw/zinc/72/08/14/368720814.db2.gz OKLBSZAJXFBQTF-UHFFFAOYSA-N 0 1 291.734 3.016 40 0 CGABMN Cc1ccc(CN2[C@@H]3CC[C@H]2Cc2nc(C)ncc23)s1 ZINC000019217167 368745642 /nfs/dbraw/zinc/74/56/42/368745642.db2.gz FMTAPJCKNWGLGS-BLLLJJGKSA-N 0 1 285.416 3.417 40 0 CGABMN CC(=O)Oc1cccc(CN2CCc3ccccc3C2)c1 ZINC000031923447 368920630 /nfs/dbraw/zinc/92/06/30/368920630.db2.gz OCTPCWSLWLDMBO-UHFFFAOYSA-N 0 1 281.355 3.170 40 0 CGABMN CC(C)[N@@H+](CC(=O)[O-])Cc1ccc(Cl)c(Cl)c1 ZINC000037994854 369135184 /nfs/dbraw/zinc/13/51/84/369135184.db2.gz MDFPZIIYGUERFM-UHFFFAOYSA-N 0 1 276.163 3.288 40 0 CGABMN COc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1OC ZINC000041634992 369195233 /nfs/dbraw/zinc/19/52/33/369195233.db2.gz HWXPWPRWFCZNJQ-UHFFFAOYSA-N 0 1 281.315 3.156 40 0 CGABMN COc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1OC ZINC000041634992 369195235 /nfs/dbraw/zinc/19/52/35/369195235.db2.gz HWXPWPRWFCZNJQ-UHFFFAOYSA-N 0 1 281.315 3.156 40 0 CGABMN CCCn1cc(CNCc2ccc(F)cc2)c(C)n1 ZINC000256052903 190004473 /nfs/dbraw/zinc/00/44/73/190004473.db2.gz PDBFBANGZLIBIO-UHFFFAOYSA-N 0 1 261.344 3.030 40 0 CGABMN CC(C)Cn1cc(CNCc2ccc(F)s2)cn1 ZINC000256052631 190004492 /nfs/dbraw/zinc/00/44/92/190004492.db2.gz OCMGHNRNVMUFRW-UHFFFAOYSA-N 0 1 267.373 3.030 40 0 CGABMN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)Cc1ccsc1 ZINC000257222730 190014446 /nfs/dbraw/zinc/01/44/46/190014446.db2.gz DULSRJOCDMCCGX-CYBMUJFWSA-N 0 1 289.404 3.076 40 0 CGABMN Cc1csc(C(=O)N2CCCC[C@@H]2c2[nH]ncc2C)c1 ZINC000257256326 190021441 /nfs/dbraw/zinc/02/14/41/190021441.db2.gz KKZLRXVYMVEJKA-GFCCVEGCSA-N 0 1 289.404 3.455 40 0 CGABMN COc1cccc(-c2nc(CNc3ccccc3)n[nH]2)c1 ZINC000040174435 397610492 /nfs/dbraw/zinc/61/04/92/397610492.db2.gz IAMAXBKCYQTZFQ-UHFFFAOYSA-N 0 1 280.331 3.092 40 0 CGABMN COc1cccc(-c2n[nH]c(CNc3ccccc3)n2)c1 ZINC000040174435 397610494 /nfs/dbraw/zinc/61/04/94/397610494.db2.gz IAMAXBKCYQTZFQ-UHFFFAOYSA-N 0 1 280.331 3.092 40 0 CGABMN CC(C)(C)c1n[nH]c(CCNc2cccc(Cl)c2)n1 ZINC000062719090 519094353 /nfs/dbraw/zinc/09/43/53/519094353.db2.gz DEQKFOIZFXOYME-UHFFFAOYSA-N 0 1 278.787 3.410 40 0 CGABMN CC(C)(C)c1nc(CCNc2cccc(Cl)c2)n[nH]1 ZINC000062719090 519094358 /nfs/dbraw/zinc/09/43/58/519094358.db2.gz DEQKFOIZFXOYME-UHFFFAOYSA-N 0 1 278.787 3.410 40 0 CGABMN CCOc1ccc(-c2nc(NN)sc2C)cc1OCC ZINC000085397350 179049621 /nfs/dbraw/zinc/04/96/21/179049621.db2.gz WKHFMBBZIFSHMC-UHFFFAOYSA-N 0 1 293.392 3.202 40 0 CGABMN O=C([O-])C[N@@H+](Cc1ccc(Cl)c(Cl)c1)C1CC1 ZINC000037598068 369090507 /nfs/dbraw/zinc/09/05/07/369090507.db2.gz DWFHYMXFIZJYOK-UHFFFAOYSA-N 0 1 274.147 3.042 40 0 CGABMN Cc1ccc(Br)c(CN2CCCC2)c1 ZINC000090413618 370060345 /nfs/dbraw/zinc/06/03/45/370060345.db2.gz BCGHOEHTOMLIAP-UHFFFAOYSA-N 0 1 254.171 3.353 40 0 CGABMN Fc1ccc(CNCc2cnn(C3CCCC3)c2)cc1 ZINC000256052928 190004516 /nfs/dbraw/zinc/00/45/16/190004516.db2.gz PFKUDVVJFCDGTA-UHFFFAOYSA-N 0 1 273.355 3.427 40 0 CGABMN c1ccc2c(c1)C=C(CN1CCC[C@H]1c1cnccn1)CO2 ZINC000257209024 190012366 /nfs/dbraw/zinc/01/23/66/190012366.db2.gz BOQRGSWHQKWTKQ-KRWDZBQOSA-N 0 1 293.370 3.090 40 0 CGABMN CNc1cc([C@@H]2CCCN2Cc2ccsc2)nc(C)n1 ZINC000257283990 190026009 /nfs/dbraw/zinc/02/60/09/190026009.db2.gz PAUIMPRHISEPFH-AWEZNQCLSA-N 0 1 288.420 3.225 40 0 CGABMN Cc1ccnc([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)n1 ZINC000257318146 190032626 /nfs/dbraw/zinc/03/26/26/190032626.db2.gz VMRMFPPMOFTHDU-CQSZACIVSA-N 0 1 287.794 3.428 40 0 CGABMN c1cc(CN2CC[C@H](Cc3ccnc4ccccc34)C2)n[nH]1 ZINC000257326526 190034899 /nfs/dbraw/zinc/03/48/99/190034899.db2.gz WXNMNNFYFQLDAU-CQSZACIVSA-N 0 1 292.386 3.023 40 0 CGABMN Cc1ccc2nc(-c3ccc(NC=O)cc3)[nH]c2c1 ZINC000225269359 376300310 /nfs/dbraw/zinc/30/03/10/376300310.db2.gz DSZLXALQEZHJQP-UHFFFAOYSA-N 0 1 251.289 3.107 40 0 CGABMN Cc1ccsc1C(=O)N1CCCC[C@H]1c1[nH]ncc1C ZINC000257306141 377795820 /nfs/dbraw/zinc/79/58/20/377795820.db2.gz STCHDGUVTJPNPY-LBPRGKRZSA-N 0 1 289.404 3.455 40 0 CGABMN CCOc1ccc2nc(-c3cccc(N)c3)[nH]c2c1 ZINC000006187310 170181423 /nfs/dbraw/zinc/18/14/23/170181423.db2.gz HAKGBZMFWZXQTD-UHFFFAOYSA-N 0 1 253.305 3.211 40 0 CGABMN COc1cccc2[nH]c(-c3nc(Cl)nc4nc[nH]c43)cc21 ZINC000044909578 175275551 /nfs/dbraw/zinc/27/55/51/175275551.db2.gz PTHKLFMXNLGGAR-UHFFFAOYSA-N 0 1 299.721 3.163 40 0 CGABMN Cc1c(=O)c2c(O)cccc2[nH]c1-c1ccccc1 ZINC000685938370 544109996 /nfs/dbraw/zinc/10/99/96/544109996.db2.gz KEEHKWMBAFAICT-UHFFFAOYSA-N 0 1 251.285 3.209 40 0 CGABMN CN1CCc2cc3c(c4c2[C@@H]1Cc1ccccc1-4)OCO3 ZINC000000306694 277187425 /nfs/dbraw/zinc/18/74/25/277187425.db2.gz JCTYWRARKVGOBK-AWEZNQCLSA-N 0 1 279.339 3.167 40 0 endogenous,in-man CGABMN CCOc1ccc(-c2nc(NN)sc2C)cc1C ZINC000085397348 179050128 /nfs/dbraw/zinc/05/01/28/179050128.db2.gz XVNZGEZLPPIXGA-UHFFFAOYSA-N 0 1 263.366 3.111 40 0 CGABMN CCC[C@H](C(=O)c1ccc2c(c1)OCO2)N(CC)CC ZINC000601032718 347854132 /nfs/dbraw/zinc/85/41/32/347854132.db2.gz CUPSLSIMIHCVIA-CYBMUJFWSA-N 0 1 277.364 3.109 40 0 in-vitro CGABMN O=C(c1ccccc1Nc1ccncc1)N1CCCCC1 ZINC000000001848 368269315 /nfs/dbraw/zinc/26/93/15/368269315.db2.gz YMODINPJYNHPTM-UHFFFAOYSA-N 0 1 281.359 3.451 40 0 in-man CGABMN O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)C(F)(F)F ZINC000006493923 368567676 /nfs/dbraw/zinc/56/76/76/368567676.db2.gz ISWXDFJRFVUNCB-UHFFFAOYSA-N 0 1 297.158 3.083 40 0 CGABMN COc1ccccc1CNc1[nH]nc2nc(C)cc(C)c21 ZINC000012143042 368605497 /nfs/dbraw/zinc/60/54/97/368605497.db2.gz MLQIAVVUPPLSMQ-UHFFFAOYSA-N 0 1 282.347 3.195 40 0 CGABMN COCCNCc1cc2cc(C)c(C)cc2nc1Cl ZINC000013535452 368655800 /nfs/dbraw/zinc/65/58/00/368655800.db2.gz PDLUBTVJRBRXPC-UHFFFAOYSA-N 0 1 278.783 3.241 40 0 CGABMN C[C@H](NC(=O)c1c[nH]c2ccccc2c1=O)c1ccccc1 ZINC000031544550 368915849 /nfs/dbraw/zinc/91/58/49/368915849.db2.gz BKWLTXVFRZQTDP-LBPRGKRZSA-N 0 1 292.338 3.019 40 0 CGABMN CCCC(CCC)CCC[C@H]1COCCN1CCO ZINC000031283197 368912521 /nfs/dbraw/zinc/91/25/21/368912521.db2.gz QSFOWAYMMZCQNF-INIZCTEOSA-N 0 1 271.445 3.066 40 0 in-man CGABMN CC(C)[N@@H+](CC(=O)[O-])Cc1cccc(C(F)(F)F)c1 ZINC000037994910 369135299 /nfs/dbraw/zinc/13/52/99/369135299.db2.gz KSRFTMHDXPRGHB-UHFFFAOYSA-N 0 1 275.270 3.000 40 0 CGABMN 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Fc1ccc(OC(F)(F)F)c2nc(Cl)[nH]c21 ZINC000258840113 397669837 /nfs/dbraw/zinc/66/98/37/397669837.db2.gz YZOJWESVRGAKLR-UHFFFAOYSA-N 0 1 254.570 3.254 40 0 CGABMN COc1ccc(-c2n[nH]c(-c3ccc(C)cc3)n2)cc1OC ZINC000008550580 170340005 /nfs/dbraw/zinc/34/00/05/170340005.db2.gz QFXABMRGFYXZMT-UHFFFAOYSA-N 0 1 295.342 3.464 40 0 CGABMN COc1ccc(-c2nnc(-c3ccc(C)cc3)[nH]2)cc1OC ZINC000008550580 170340006 /nfs/dbraw/zinc/34/00/06/170340006.db2.gz QFXABMRGFYXZMT-UHFFFAOYSA-N 0 1 295.342 3.464 40 0 CGABMN COc1ccc(-c2nnc(-c3cccc(F)c3)[nH]2)cc1 ZINC000040164170 174197753 /nfs/dbraw/zinc/19/77/53/174197753.db2.gz WFACBWHNYMCLRI-UHFFFAOYSA-N 0 1 269.279 3.286 40 0 CGABMN COc1ccc(-c2nc(-c3cccc(F)c3)n[nH]2)cc1 ZINC000040164170 174197755 /nfs/dbraw/zinc/19/77/55/174197755.db2.gz WFACBWHNYMCLRI-UHFFFAOYSA-N 0 1 269.279 3.286 40 0 CGABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)CCC2CCCC2)C1 ZINC000072385343 176389750 /nfs/dbraw/zinc/38/97/50/176389750.db2.gz JAJULGQMYMAEGP-OAHLLOKOSA-N 0 1 289.423 3.395 40 0 CGABMN 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ZINC000032709628 368941008 /nfs/dbraw/zinc/94/10/08/368941008.db2.gz HLOHOVAHGJRGRA-UHFFFAOYSA-N 0 1 296.370 3.148 40 0 CGABMN Cc1nc2nc(Br)c(O)cc2c(C)c1C ZINC000095533176 370202000 /nfs/dbraw/zinc/20/20/00/370202000.db2.gz QDVODIDDXUKKKC-UHFFFAOYSA-N 0 1 267.126 3.023 40 0 CGABMN CCc1nc(C)c(CN2CCC[C@H]2c2ccnc(NC)c2)[nH]1 ZINC000257243932 190018202 /nfs/dbraw/zinc/01/82/02/190018202.db2.gz IJDUMFIOLABSPW-HNNXBMFYSA-N 0 1 299.422 3.054 40 0 CGABMN O=Nc1c(Br)cc(O)cc1Br ZINC000015080979 296445039 /nfs/dbraw/zinc/44/50/39/296445039.db2.gz MRSRVHQGWAULPF-UHFFFAOYSA-N 0 1 280.903 3.315 40 0 CGABMN Cc1noc([C@@H](C)[NH2+]Cc2cccc(Cl)c2)c1C(=O)[O-] ZINC000096296910 392246613 /nfs/dbraw/zinc/24/66/13/392246613.db2.gz OQHFEIGOMOCMBK-SECBINFHSA-N 0 1 294.738 3.185 40 0 biogenic,in-vitro CGABMN Cc1ccc(-c2n[nH]c(-c3ccc(N)cc3)n2)cc1 ZINC000040169523 397610287 /nfs/dbraw/zinc/61/02/87/397610287.db2.gz GSXKLWWOWKXBOB-UHFFFAOYSA-N 0 1 250.305 3.029 40 0 CGABMN Cc1ccc(-c2nnc(-c3ccc(N)cc3)[nH]2)cc1 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397664084 /nfs/dbraw/zinc/66/40/84/397664084.db2.gz OZLMSONTJURRJW-UHFFFAOYSA-N 0 1 271.748 3.452 40 0 CGABMN Cc1ccc(-c2[nH]nc3c2[C@H](c2ccco2)N(C)C3=O)cc1 ZINC000004909207 170039837 /nfs/dbraw/zinc/03/98/37/170039837.db2.gz JHDHLYXHKHFGFD-INIZCTEOSA-N 0 1 293.326 3.153 40 0 CGABMN C[N@H+]1CCC[C@H](c2cccc(-c3ccccc3C(=O)[O-])n2)C1 ZINC000072364882 176380113 /nfs/dbraw/zinc/38/01/13/176380113.db2.gz IPRVANBUAOTMKC-ZDUSSCGKSA-N 0 1 296.370 3.256 40 0 CGABMN CC[C@@H](C(=O)c1ccc2c(c1)CCC2)N1CCCC1 ZINC000299817148 567148434 /nfs/dbraw/zinc/14/84/34/567148434.db2.gz HLBROWUOAAQHCM-INIZCTEOSA-N 0 1 257.377 3.232 40 0 in-vitro CGABMN COc1cccc(-c2nc3c(ccnc3Cl)[nH]2)c1 ZINC000096311646 345902587 /nfs/dbraw/zinc/90/25/87/345902587.db2.gz XKSVRMGWXCFZEO-UHFFFAOYSA-N 0 1 259.696 3.287 40 0 CGABMN CCCc1cc(C(=O)N2CC[C@@H](C3CCCCC3)C2)n[nH]1 ZINC000012147567 368605033 /nfs/dbraw/zinc/60/50/33/368605033.db2.gz PKBPZBRGFJVHKD-CQSZACIVSA-N 0 1 289.423 3.405 40 0 CGABMN 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/nfs/dbraw/zinc/69/90/78/377699078.db2.gz GZBKFZRTNODGPZ-UHFFFAOYSA-N 0 1 263.410 3.385 40 0 CGABMN CCSc1n[nH]c(C23CC4CC(CC(C4)C2)C3)n1 ZINC000253564833 377699087 /nfs/dbraw/zinc/69/90/87/377699087.db2.gz GZBKFZRTNODGPZ-UHFFFAOYSA-N 0 1 263.410 3.385 40 0 CGABMN CCSc1ncc(CN[C@@H](C)c2ccccc2)cn1 ZINC000062717283 392133235 /nfs/dbraw/zinc/13/32/35/392133235.db2.gz PYNXSRXGMRZROX-LBPRGKRZSA-N 0 1 273.405 3.439 40 0 CGABMN C[N@H+]1CCC[C@H]1c1cccc(-c2ccccc2C(=O)[O-])n1 ZINC000072364881 392206059 /nfs/dbraw/zinc/20/60/59/392206059.db2.gz FXYKATRTEUEYDJ-INIZCTEOSA-N 0 1 282.343 3.214 40 0 CGABMN COC(=O)[C@](C)(c1ccccc1)N1C[C@H](C)C[C@H](C)C1 ZINC000085393515 397641307 /nfs/dbraw/zinc/64/13/07/397641307.db2.gz MMRSEEBTACCPCS-VBQJREDUSA-N 0 1 275.392 3.053 40 0 CGABMN CN1CCCC[C@H]1c1cncc(Cc2ccc(F)cc2)n1 ZINC000072366306 176380926 /nfs/dbraw/zinc/38/09/26/176380926.db2.gz DQZUVAGLYOXOLB-KRWDZBQOSA-N 0 1 285.366 3.363 40 0 CGABMN Cc1nc(CN2CCC[C@H](Cc3cccnc3)C2)cs1 ZINC000072386120 176391042 /nfs/dbraw/zinc/39/10/42/176391042.db2.gz YWWKSKMLLWSITG-OAHLLOKOSA-N 0 1 287.432 3.301 40 0 CGABMN CNc1nc(C(C)C)cc(N2Cc3ccccc3C[C@H]2C)n1 ZINC000329018873 136377548 /nfs/dbraw/zinc/37/75/48/136377548.db2.gz NTFRAJNGCHAFSV-CYBMUJFWSA-N 0 1 296.418 3.015 40 0 CGABMN Cc1nc2cc(Br)cc(Br)c2[nH]1 ZINC000044606525 345014063 /nfs/dbraw/zinc/01/40/63/345014063.db2.gz MINIPXKMVMBPQD-UHFFFAOYSA-N 0 1 289.958 3.396 40 0 CGABMN CCOC(=O)c1c[nH]c2c(C)ccc(F)c2c1=S ZINC000064874863 345266028 /nfs/dbraw/zinc/26/60/28/345266028.db2.gz GTNRLLOTGIBHSN-UHFFFAOYSA-N 0 1 265.309 3.148 40 0 CGABMN Oc1c(F)cc(C(F)(F)F)cc1Br ZINC000218314963 346292772 /nfs/dbraw/zinc/29/27/72/346292772.db2.gz WEAKVICZJFBSER-UHFFFAOYSA-N 0 1 258.996 3.313 40 0 CGABMN O=c1oc2ccccc2c(Cl)c1CN1CCCCC1 ZINC000000247568 368324197 /nfs/dbraw/zinc/32/41/97/368324197.db2.gz LMMGOENYJITZTD-UHFFFAOYSA-N 0 1 277.751 3.432 40 0 CGABMN O=C([O-])[C@H]1CCCC[N@H+]1Cc1cc(Cl)ccc1Cl ZINC000003754690 368519431 /nfs/dbraw/zinc/51/94/31/368519431.db2.gz PWCDDINVXLZDFF-GFCCVEGCSA-N 0 1 288.174 3.433 40 0 CGABMN CCCCC1C(=O)N(c2nc3ccccc3o2)N=C1C ZINC000014607866 368682853 /nfs/dbraw/zinc/68/28/53/368682853.db2.gz CHDXMXKRODWTFW-UHFFFAOYSA-N 0 1 271.320 3.370 40 0 CGABMN Cc1cnc(C2(C)CCN(Cc3cncs3)CC2)s1 ZINC000257204470 190011660 /nfs/dbraw/zinc/01/16/60/190011660.db2.gz AUTIMXLMJWBALG-UHFFFAOYSA-N 0 1 293.461 3.462 40 0 CGABMN c1c[nH]c(CN2CC[C@@H](Cc3ccnc4ccccc34)C2)n1 ZINC000257304368 190030390 /nfs/dbraw/zinc/03/03/90/190030390.db2.gz SLHWDSHDGVSENU-AWEZNQCLSA-N 0 1 292.386 3.023 40 0 CGABMN c1nc(CN2CCC[C@H]2CCc2ccncc2)cs1 ZINC000257302408 190030497 /nfs/dbraw/zinc/03/04/97/190030497.db2.gz SCVUSRDXYREUDZ-HNNXBMFYSA-N 0 1 273.405 3.135 40 0 CGABMN CCOC(=O)c1oc2ccc(Br)c(O)c2c1C ZINC000039244787 391983781 /nfs/dbraw/zinc/98/37/81/391983781.db2.gz BDWAWNNLEFRHMQ-UHFFFAOYSA-N 0 1 299.120 3.386 40 0 CGABMN COc1cccc(NCCc2nnc(CC(C)(C)C)[nH]2)c1 ZINC000062719251 392133336 /nfs/dbraw/zinc/13/33/36/392133336.db2.gz CPUFDKRCNRJJBM-UHFFFAOYSA-N 0 1 288.395 3.057 40 0 CGABMN COc1cccc(NCCc2n[nH]c(CC(C)(C)C)n2)c1 ZINC000062719251 392133340 /nfs/dbraw/zinc/13/33/40/392133340.db2.gz CPUFDKRCNRJJBM-UHFFFAOYSA-N 0 1 288.395 3.057 40 0 CGABMN Cc1cc(N2CCN(C)CC2)ncc1SC(C)(C)C ZINC000072223615 392203078 /nfs/dbraw/zinc/20/30/78/392203078.db2.gz GDOIVOKWIAOEJL-UHFFFAOYSA-N 0 1 279.453 3.032 40 0 CGABMN CCN1CCN(c2ccc(SC(C)(C)C)c(C)n2)CC1 ZINC000072224686 392204470 /nfs/dbraw/zinc/20/44/70/392204470.db2.gz KQZREYMTCOMQMF-UHFFFAOYSA-N 0 1 293.480 3.423 40 0 CGABMN CC[C@@H]1CCCC[N@H+]1CCCOc1cccc(C(=O)[O-])c1 ZINC000008731545 170350998 /nfs/dbraw/zinc/35/09/98/170350998.db2.gz ANHCMWZROZPCII-OAHLLOKOSA-N 0 1 291.391 3.418 40 0 CGABMN Nc1ccc(CN2CCCCC2)c(Br)c1 ZINC000037460446 173224085 /nfs/dbraw/zinc/22/40/85/173224085.db2.gz FDXNEOALKDZIHK-UHFFFAOYSA-N 0 1 269.186 3.017 40 0 CGABMN CC(C)c1[nH]c2ncccc2c1CN1C[C@H](C)O[C@@H](C)C1 ZINC000019497523 275720315 /nfs/dbraw/zinc/72/03/15/275720315.db2.gz CPHPWTVYENAAHA-STQMWFEESA-N 0 1 287.407 3.296 40 0 CGABMN Cc1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 ZINC000028631041 280250604 /nfs/dbraw/zinc/25/06/04/280250604.db2.gz WSWZVNSJDDRIHL-UHFFFAOYSA-N 0 1 268.268 3.180 40 0 CGABMN Cc1c[nH]nc1[C@H]1CCCC[N@H+]1Cc1ccccc1C(=O)[O-] ZINC000257302396 302330243 /nfs/dbraw/zinc/33/02/43/302330243.db2.gz SCTSSDVIIGDYER-OAHLLOKOSA-N 0 1 299.374 3.144 40 0 CGABMN Cc1cn[nH]c1[C@H]1CCCC[N@@H+]1Cc1ccccc1C(=O)[O-] ZINC000257302396 302330245 /nfs/dbraw/zinc/33/02/45/302330245.db2.gz SCTSSDVIIGDYER-OAHLLOKOSA-N 0 1 299.374 3.144 40 0 CGABMN Cc1cn[nH]c1[C@H]1CCCC[N@H+]1Cc1ccccc1C(=O)[O-] ZINC000257302396 302330249 /nfs/dbraw/zinc/33/02/49/302330249.db2.gz SCTSSDVIIGDYER-OAHLLOKOSA-N 0 1 299.374 3.144 40 0 CGABMN CC[C@H](C(=O)c1ccc2c(c1)CCC2)N1CCCC1 ZINC000299817149 567149425 /nfs/dbraw/zinc/14/94/25/567149425.db2.gz HLBROWUOAAQHCM-MRXNPFEDSA-N 0 1 257.377 3.232 40 0 in-vitro CGABMN COc1ccc(CNc2[nH]nc3nc(C)cc(C)c32)cc1 ZINC000012143043 368605212 /nfs/dbraw/zinc/60/52/12/368605212.db2.gz SZTGEQHBFGKVCM-UHFFFAOYSA-N 0 1 282.347 3.195 40 0 CGABMN Cc1ccc(CN2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000067801150 369730115 /nfs/dbraw/zinc/73/01/15/369730115.db2.gz VWLSSVHMGGWIDG-HNNXBMFYSA-N 0 1 290.407 3.094 40 0 CGABMN Cc1nc([C@H](C)N[C@@H](C)c2cccc(C)c2C)n[nH]1 ZINC000331331662 374522882 /nfs/dbraw/zinc/52/28/82/374522882.db2.gz HRLWGKVADSKRBZ-RYUDHWBXSA-N 0 1 258.369 3.142 40 0 CGABMN CCCn1cc(CNCc2ccnn2[C@@H](C)CC)c(C)n1 ZINC000256051819 190003579 /nfs/dbraw/zinc/00/35/79/190003579.db2.gz KOYIJIKNAZHVBR-ZDUSSCGKSA-N 0 1 289.427 3.059 40 0 CGABMN Cc1nccc([C@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC000257235322 190017344 /nfs/dbraw/zinc/01/73/44/190017344.db2.gz GXILLYYBMYGPHW-HNNXBMFYSA-N 0 1 285.366 3.304 40 0 CGABMN c1c[nH]c(CN2CC[C@H](Cc3ccnc4ccccc34)C2)n1 ZINC000257304369 190030314 /nfs/dbraw/zinc/03/03/14/190030314.db2.gz SLHWDSHDGVSENU-CQSZACIVSA-N 0 1 292.386 3.023 40 0 CGABMN Cc1c[nH]nc1[C@H]1CCCC[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000257305903 190031159 /nfs/dbraw/zinc/03/11/59/190031159.db2.gz SSAHRTJWROJKBI-OAHLLOKOSA-N 0 1 299.374 3.144 40 0 CGABMN Cc1cn[nH]c1[C@H]1CCCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000257305903 190031160 /nfs/dbraw/zinc/03/11/60/190031160.db2.gz SSAHRTJWROJKBI-OAHLLOKOSA-N 0 1 299.374 3.144 40 0 CGABMN Cc1cn[nH]c1[C@H]1CCCC[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000257305903 190031161 /nfs/dbraw/zinc/03/11/61/190031161.db2.gz SSAHRTJWROJKBI-OAHLLOKOSA-N 0 1 299.374 3.144 40 0 CGABMN Cc1ccsc1C(=O)N1CCCC[C@@H]1c1[nH]ncc1C ZINC000257306140 377796790 /nfs/dbraw/zinc/79/67/90/377796790.db2.gz STCHDGUVTJPNPY-GFCCVEGCSA-N 0 1 289.404 3.455 40 0 CGABMN Cc1cc(-c2cc(C)nc([C@H]3CCC[N@H+](C(C)C)C3)n2)n[nH]1 ZINC000257268697 377796822 /nfs/dbraw/zinc/79/68/22/377796822.db2.gz MMUZNEISMROCLO-AWEZNQCLSA-N 0 1 299.422 3.071 40 0 CGABMN CCCC(=O)Nc1ccc(CSc2nnc(C)[nH]2)cc1 ZINC000020581687 391939478 /nfs/dbraw/zinc/93/94/78/391939478.db2.gz HYXGOJBBFHXSAE-UHFFFAOYSA-N 0 1 290.392 3.144 40 0 CGABMN CCCC(=O)Nc1ccc(CSc2nc(C)n[nH]2)cc1 ZINC000020581687 391939480 /nfs/dbraw/zinc/93/94/80/391939480.db2.gz HYXGOJBBFHXSAE-UHFFFAOYSA-N 0 1 290.392 3.144 40 0 CGABMN CCCC(CCC)CCC[C@@H]1COCCN1CCO ZINC000031283194 391962320 /nfs/dbraw/zinc/96/23/20/391962320.db2.gz QSFOWAYMMZCQNF-MRXNPFEDSA-N 0 1 271.445 3.066 40 0 in-man CGABMN CC(C)(C)Cc1nnc(CCNc2cccc(F)c2)[nH]1 ZINC000062719129 392133157 /nfs/dbraw/zinc/13/31/57/392133157.db2.gz ZOWPJBCEXCPKJT-UHFFFAOYSA-N 0 1 276.359 3.187 40 0 CGABMN CC(C)(C)Cc1nc(CCNc2cccc(F)c2)n[nH]1 ZINC000062719129 392133158 /nfs/dbraw/zinc/13/31/58/392133158.db2.gz ZOWPJBCEXCPKJT-UHFFFAOYSA-N 0 1 276.359 3.187 40 0 CGABMN CC1CCN(CC(=O)N[C@@]2(C)[C@@H]3CC[C@@H](C3)C2(C)C)CC1 ZINC000005000561 170052542 /nfs/dbraw/zinc/05/25/42/170052542.db2.gz YRWJLJMGXDZMGF-DAYGRLMNSA-N 0 1 292.467 3.049 40 0 CGABMN Cc1[nH]nc2c1[C@@H](c1ccc(C(C)C)cc1)N(C)C2=O ZINC000004909084 368559604 /nfs/dbraw/zinc/55/96/04/368559604.db2.gz YVPMPKJXUWMZSM-OAHLLOKOSA-N 0 1 269.348 3.017 40 0 CGABMN CC(=O)c1c(C)nc(Nc2nc(C)c(C)s2)nc1C ZINC000014607525 368683110 /nfs/dbraw/zinc/68/31/10/368683110.db2.gz QPCFEYKUYJJCLW-UHFFFAOYSA-N 0 1 276.365 3.113 40 0 CGABMN Cc1cccnc1NC(=O)c1ccc(CN2CCCCC2)o1 ZINC000027979585 368880128 /nfs/dbraw/zinc/88/01/28/368880128.db2.gz FXBJMUROPYUCOH-UHFFFAOYSA-N 0 1 299.374 3.221 40 0 CGABMN COc1ccc(Br)c(CN2CCCCC2)c1 ZINC000087797819 370030005 /nfs/dbraw/zinc/03/00/05/370030005.db2.gz FLMZDMMODQAARJ-UHFFFAOYSA-N 0 1 284.197 3.444 40 0 CGABMN CCNc1cc(N2CCc3ccccc3C2)nc(C2CC2)n1 ZINC000329064268 374400248 /nfs/dbraw/zinc/40/02/48/374400248.db2.gz XIOPDHISFKUNMX-UHFFFAOYSA-N 0 1 294.402 3.349 40 0 CGABMN Cc1ccnc([C@H]2CCN(Cc3ccccc3Cl)C2)n1 ZINC000257339633 190037166 /nfs/dbraw/zinc/03/71/66/190037166.db2.gz ZCOKRDIHXDFCMY-AWEZNQCLSA-N 0 1 287.794 3.428 40 0 CGABMN FC(F)(F)c1ccc(NCCc2nc(C3CC3)n[nH]2)cc1 ZINC000062719325 392133150 /nfs/dbraw/zinc/13/31/50/392133150.db2.gz MFISNYOHCWYPRE-UHFFFAOYSA-N 0 1 296.296 3.356 40 0 CGABMN FC(F)(F)c1ccc(NCCc2n[nH]c(C3CC3)n2)cc1 ZINC000062719325 392133151 /nfs/dbraw/zinc/13/31/51/392133151.db2.gz MFISNYOHCWYPRE-UHFFFAOYSA-N 0 1 296.296 3.356 40 0 CGABMN CN1CCC[C@H]1c1cccnc1OCc1ccccc1 ZINC000072212065 392197616 /nfs/dbraw/zinc/19/76/16/392197616.db2.gz VGQAMJJNAUPNBL-INIZCTEOSA-N 0 1 268.360 3.427 40 0 CGABMN COc1cc2nc(C(F)(F)F)[nH]c2c(Br)c1 ZINC000258830412 286249950 /nfs/dbraw/zinc/24/99/50/286249950.db2.gz GFIFBCBYQZYPRU-UHFFFAOYSA-N 0 1 295.058 3.353 40 0 CGABMN COc1cccc(-c2n[nH]c(-c3cccc(F)c3)n2)c1 ZINC000040164169 174197778 /nfs/dbraw/zinc/19/77/78/174197778.db2.gz DXTUTDMQWBPEDE-UHFFFAOYSA-N 0 1 269.279 3.286 40 0 CGABMN COc1cccc(-c2nc(-c3cccc(F)c3)n[nH]2)c1 ZINC000040164169 174197781 /nfs/dbraw/zinc/19/77/81/174197781.db2.gz DXTUTDMQWBPEDE-UHFFFAOYSA-N 0 1 269.279 3.286 40 0 CGABMN c1c[nH]c(CN2CC[C@@H](Cc3ccc4ncccc4c3)C2)n1 ZINC000072368026 176382387 /nfs/dbraw/zinc/38/23/87/176382387.db2.gz IAQSTCNGPXVGKO-HNNXBMFYSA-N 0 1 292.386 3.023 40 0 CGABMN c1c[nH]c(CN2CC[C@@H](Cc3cnc4ccccc4c3)C2)n1 ZINC000072368024 176382876 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186030178 /nfs/dbraw/zinc/03/01/78/186030178.db2.gz CDZVINNYGDFLIV-UHFFFAOYSA-N 0 1 254.289 3.070 40 0 CGABMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 ZINC000000001409 368269794 /nfs/dbraw/zinc/26/97/94/368269794.db2.gz PXLPCZJACKUXGP-UHFFFAOYSA-N 0 1 283.162 3.177 40 0 in-man CGABMN CCc1cc2c(ncnc2N[C@H]2CCCc3cn[nH]c32)s1 ZINC000330151958 374449168 /nfs/dbraw/zinc/44/91/68/374449168.db2.gz NSIFROBHYOEDSP-LBPRGKRZSA-N 0 1 299.403 3.466 40 0 CGABMN CCc1cc2c(ncnc2N[C@@H]2CCCc3cn[nH]c32)s1 ZINC000330151957 374449850 /nfs/dbraw/zinc/44/98/50/374449850.db2.gz NSIFROBHYOEDSP-GFCCVEGCSA-N 0 1 299.403 3.466 40 0 CGABMN CCN1CCN(c2ccc(SC(C)(C)C)cn2)CC1 ZINC000072225558 256703172 /nfs/dbraw/zinc/70/31/72/256703172.db2.gz JZLYNBHQRQJXKK-UHFFFAOYSA-N 0 1 279.453 3.114 40 0 CGABMN OC[C@@H](c1cccc(C(F)(F)F)c1)N1CCCCC1 ZINC000070453054 392183974 /nfs/dbraw/zinc/18/39/74/392183974.db2.gz QPUVTGNDAKJEMI-ZDUSSCGKSA-N 0 1 273.298 3.225 40 0 CGABMN O=C([O-])C[N@@H+](Cc1cccc(Cl)c1Cl)C1CC1 ZINC000079421106 392220767 /nfs/dbraw/zinc/22/07/67/392220767.db2.gz JMIRZQTVOWEPDR-UHFFFAOYSA-N 0 1 274.147 3.042 40 0 CGABMN O=C(CC[N@@H+]1CC[C@@H]2CC[C@@H](C2)C1)c1ccc([O-])cc1 ZINC000004934879 170042281 /nfs/dbraw/zinc/04/22/81/170042281.db2.gz PTWNVIAULWFEML-KBPBESRZSA-N 0 1 273.376 3.087 40 0 CGABMN O=C(CC[N@H+]1CC[C@@H]2CC[C@@H](C2)C1)c1ccc([O-])cc1 ZINC000004934879 170042283 /nfs/dbraw/zinc/04/22/83/170042283.db2.gz PTWNVIAULWFEML-KBPBESRZSA-N 0 1 273.376 3.087 40 0 CGABMN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1ccc(Cl)c(Cl)c1 ZINC000008699119 170346402 /nfs/dbraw/zinc/34/64/02/170346402.db2.gz HNFZZWDLBBNCMH-LBPRGKRZSA-N 0 1 288.174 3.433 40 0 CGABMN Clc1ccc(-c2nc(Cl)nc3nc[nH]c32)cc1 ZINC000044909495 175275356 /nfs/dbraw/zinc/27/53/56/175275356.db2.gz IYGYJERDASCJOU-UHFFFAOYSA-N 0 1 265.103 3.327 40 0 CGABMN CCCN1CCCC[C@H]1C(=O)Nc1c(C)ccc(N)c1C ZINC000077271430 177247239 /nfs/dbraw/zinc/24/72/39/177247239.db2.gz KMKVPTQSHPZTAQ-HNNXBMFYSA-N 0 1 289.423 3.089 40 0 in-vitro CGABMN Fc1cc(CN2CCC3(COC3)CC2)ccc1Cl ZINC000096051227 185074948 /nfs/dbraw/zinc/07/49/48/185074948.db2.gz YEIJOHOFDZVXQF-UHFFFAOYSA-N 0 1 269.747 3.092 40 0 CGABMN O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)N1 ZINC000059137657 345206665 /nfs/dbraw/zinc/20/66/65/345206665.db2.gz JUKJEHYHSUEEFH-YRNVUSSQSA-N 0 1 272.235 3.106 40 0 CGABMN COc1ccc2c(c1O)-c1ccccc1CCN(C)C2 ZINC000000518229 368382365 /nfs/dbraw/zinc/38/23/65/368382365.db2.gz ZGZXDJPQXTUPSG-UHFFFAOYSA-N 0 1 269.344 3.056 40 0 biogenic CGABMN O=C(c1cc(F)ccc1O)c1ccccc1Cl ZINC000002243255 368450684 /nfs/dbraw/zinc/45/06/84/368450684.db2.gz GQXKKRRSKDQBST-UHFFFAOYSA-N 0 1 250.656 3.416 40 0 CGABMN Cc1cccc(NC(=O)c2ccc(CN3CCCCC3)o2)n1 ZINC000027979570 368879691 /nfs/dbraw/zinc/87/96/91/368879691.db2.gz IPDZOSKUBGQQEQ-UHFFFAOYSA-N 0 1 299.374 3.221 40 0 CGABMN O=C([O-])C[N@@H+](Cc1ccc(Cl)cc1Cl)C1CC1 ZINC000037598036 369090211 /nfs/dbraw/zinc/09/02/11/369090211.db2.gz KRQBWPRFNFPTNL-UHFFFAOYSA-N 0 1 274.147 3.042 40 0 CGABMN Cc1cc([C@@H]2CCCCCN2Cc2ccccn2)on1 ZINC000019120320 541854304 /nfs/dbraw/zinc/85/43/04/541854304.db2.gz RFCIHAHTBRKURH-HNNXBMFYSA-N 0 1 271.364 3.495 40 0 CGABMN CCCn1cc(CNCc2ccc(F)s2)c(C)n1 ZINC000256051972 190003551 /nfs/dbraw/zinc/00/35/51/190003551.db2.gz LIQUCAXDXQPSKE-UHFFFAOYSA-N 0 1 267.373 3.092 40 0 CGABMN CC(C)n1nccc1CN1CCC[C@@H](c2nccs2)C1 ZINC000257232196 190016611 /nfs/dbraw/zinc/01/66/11/190016611.db2.gz GJUHZUVNZXLBOT-CYBMUJFWSA-N 0 1 290.436 3.300 40 0 CGABMN Cc1ccnc([C@@H]2CCN(Cc3ccc(F)c(F)c3)C2)n1 ZINC000257307225 190031470 /nfs/dbraw/zinc/03/14/70/190031470.db2.gz SXSOLKYFRBIOJU-CYBMUJFWSA-N 0 1 289.329 3.053 40 0 CGABMN Fc1cc2nc[nH]c2c(Br)c1OC(F)(F)F ZINC000247534066 377219720 /nfs/dbraw/zinc/21/97/20/377219720.db2.gz PXPSFHDMLZSIJE-UHFFFAOYSA-N 0 1 299.021 3.363 40 0 CGABMN CN1CCC[C@@H]1c1cccnc1OCc1ccccc1 ZINC000072212064 392197654 /nfs/dbraw/zinc/19/76/54/392197654.db2.gz VGQAMJJNAUPNBL-MRXNPFEDSA-N 0 1 268.360 3.427 40 0 CGABMN CC(C)[N@@H+](CC(=O)[O-])[C@@H](C)c1cccc(Cl)c1 ZINC000079421318 392220898 /nfs/dbraw/zinc/22/08/98/392220898.db2.gz OZCAKIWJRFOKFA-JTQLQIEISA-N 0 1 255.745 3.196 40 0 CGABMN Cc1c(Cl)ccc2c1[nH+]cc(C(=O)[O-])c2N1CCCC1 ZINC000040165617 397610461 /nfs/dbraw/zinc/61/04/61/397610461.db2.gz RPVFGPNZWDWBPG-UHFFFAOYSA-N 0 1 290.750 3.495 40 0 CGABMN C[C@@H]1CCCC[N@H+]1CCCOc1ccccc1C(=O)[O-] ZINC000008731563 170351117 /nfs/dbraw/zinc/35/11/17/170351117.db2.gz LHPOOADKKRBXRV-CYBMUJFWSA-N 0 1 277.364 3.028 40 0 CGABMN Cc1cccc(C)c1NC(=O)[C@H](C)NCc1cccs1 ZINC000035313653 172122829 /nfs/dbraw/zinc/12/28/29/172122829.db2.gz GONSWWFMXNSHTP-ZDUSSCGKSA-N 0 1 288.416 3.482 40 0 CGABMN CNCc1cc(-c2ccc(Cl)cc2Cl)on1 ZINC000035655528 172331809 /nfs/dbraw/zinc/33/18/09/172331809.db2.gz HNHKLFDIOYOASV-UHFFFAOYSA-N 0 1 257.120 3.368 40 0 CGABMN O=C(Nc1cc(-c2ccco2)n[nH]1)c1ccc(F)cc1 ZINC000585286169 346725719 /nfs/dbraw/zinc/72/57/19/346725719.db2.gz OPJNVRPLGJJKDG-UHFFFAOYSA-N 0 1 271.251 3.061 40 0 CGABMN CCCCC[C@@H]1C(C)=NN(c2nc(C)cc(C)n2)C1=O ZINC000105330135 186052690 /nfs/dbraw/zinc/05/26/90/186052690.db2.gz MKHXVSWNXBTDFA-CYBMUJFWSA-N 0 1 274.368 3.012 40 0 CGABMN CCOC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1 ZINC000001566922 368419629 /nfs/dbraw/zinc/41/96/29/368419629.db2.gz VRXADELDEAADGK-UHFFFAOYSA-N 0 1 288.332 3.255 40 0 CGABMN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1cc(Cl)ccc1Cl ZINC000003754688 368519244 /nfs/dbraw/zinc/51/92/44/368519244.db2.gz PWCDDINVXLZDFF-LBPRGKRZSA-N 0 1 288.174 3.433 40 0 CGABMN C[N@H+]1CCC[C@H](c2cc(-c3cccc(C(=O)[O-])c3)ccn2)C1 ZINC000257290304 190027840 /nfs/dbraw/zinc/02/78/40/190027840.db2.gz QCINLNXVVOEPLX-INIZCTEOSA-N 0 1 296.370 3.256 40 0 CGABMN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1ccc(C(F)(F)F)cc1 ZINC000003754735 391918312 /nfs/dbraw/zinc/91/83/12/391918312.db2.gz VYYDTQAFRYLTIX-LBPRGKRZSA-N 0 1 287.281 3.145 40 0 CGABMN CCc1nc(CCNc2cccc(C(F)(F)F)c2)n[nH]1 ZINC000062719304 392133306 /nfs/dbraw/zinc/13/33/06/392133306.db2.gz OSZZWQCAOMSTTC-UHFFFAOYSA-N 0 1 284.285 3.041 40 0 CGABMN CCc1nnc(CCNc2cccc(C(F)(F)F)c2)[nH]1 ZINC000062719304 392133309 /nfs/dbraw/zinc/13/33/09/392133309.db2.gz OSZZWQCAOMSTTC-UHFFFAOYSA-N 0 1 284.285 3.041 40 0 CGABMN Nc1cncc(Br)c1NCc1ccccc1 ZINC000096311316 392248200 /nfs/dbraw/zinc/24/82/00/392248200.db2.gz CHVHVPINNBRIPW-UHFFFAOYSA-N 0 1 278.153 3.038 40 0 CGABMN COC(=O)[C@@](C)(c1ccccc1)N1C[C@H](C)C[C@@H](C)C1 ZINC000216521433 392991416 /nfs/dbraw/zinc/99/14/16/392991416.db2.gz MMRSEEBTACCPCS-CKEIUWERSA-N 0 1 275.392 3.053 40 0 CGABMN Fc1ccc2[nH]c(-c3nc(Cl)nc4nc[nH]c43)cc2c1 ZINC000044909593 397621111 /nfs/dbraw/zinc/62/11/11/397621111.db2.gz KVJDQIWNETVOTO-UHFFFAOYSA-N 0 1 287.685 3.294 40 0 CGABMN CCOC(=O)c1nc(-c2ccccc2)[nH]c1Br ZINC000005799549 170141642 /nfs/dbraw/zinc/14/16/42/170141642.db2.gz STOZXXVHWVMNJC-UHFFFAOYSA-N 0 1 295.136 3.016 40 0 CGABMN O=Cc1ccc(OCCCN2CCc3ccccc3C2)cc1 ZINC000008731581 170351194 /nfs/dbraw/zinc/35/11/94/170351194.db2.gz SGOLQAMRYSPTGP-UHFFFAOYSA-N 0 1 295.382 3.326 40 0 CGABMN C[C@@H]1CCCC[N@H+]1CCCOc1cccc(C(=O)[O-])c1 ZINC000008731561 170351391 /nfs/dbraw/zinc/35/13/91/170351391.db2.gz QZXPMDMSRQFJHF-CYBMUJFWSA-N 0 1 277.364 3.028 40 0 CGABMN C[N@H+]1CCC[C@@H](c2cccc(-c3ccccc3C(=O)[O-])n2)C1 ZINC000072364883 176379846 /nfs/dbraw/zinc/37/98/46/176379846.db2.gz IPRVANBUAOTMKC-CYBMUJFWSA-N 0 1 296.370 3.256 40 0 CGABMN CCN1CCC2(CC1)CC(=O)c1cc3c(cc1O2)CCCC3 ZINC000225825597 276360480 /nfs/dbraw/zinc/36/04/80/276360480.db2.gz IVMWIGACEVDDJJ-UHFFFAOYSA-N 0 1 299.414 3.385 40 0 CGABMN Oc1cc(Cl)cc(Cl)c1I ZINC000032914678 326898003 /nfs/dbraw/zinc/89/80/03/326898003.db2.gz JFCWCJCQGUMESI-UHFFFAOYSA-N 0 1 288.899 3.304 40 0 CGABMN CCn1c(=O)c([C@@H](C)Nc2ccco2)c(O)c2ccccc21 ZINC000104671338 345924318 /nfs/dbraw/zinc/92/43/18/345924318.db2.gz QVXYERVLXHQBJN-LLVKDONJSA-N 0 1 298.342 3.493 40 0 CGABMN Nc1ccc2nc(COc3ccc(Cl)cc3)[nH]c2c1 ZINC000004937181 368560036 /nfs/dbraw/zinc/56/00/36/368560036.db2.gz VRDYGESLQMHKNK-UHFFFAOYSA-N 0 1 273.723 3.378 40 0 CGABMN COc1ccccc1CNCc1ccc2[nH]ccc2c1 ZINC000015424158 368695010 /nfs/dbraw/zinc/69/50/10/368695010.db2.gz LRFXQCVJVCBBAP-UHFFFAOYSA-N 0 1 266.344 3.466 40 0 CGABMN CCCCc1ccc(-n2c(C)cc(O)c(C(C)=O)c2=O)cc1 ZINC000016769730 368721505 /nfs/dbraw/zinc/72/15/05/368721505.db2.gz FXFRRKZGQYWOTI-UHFFFAOYSA-N 0 1 299.370 3.397 40 0 CGABMN Nc1ccc2nc(Cc3ccc(Cl)cc3)[nH]c2c1 ZINC000019807338 368768963 /nfs/dbraw/zinc/76/89/63/368768963.db2.gz XFUUDDJRNKDWME-UHFFFAOYSA-N 0 1 257.724 3.389 40 0 CGABMN CC(C)COc1n[nH]c(=S)n1Cc1ccccc1 ZINC000026505274 368861009 /nfs/dbraw/zinc/86/10/09/368861009.db2.gz BJJADJMWDQSYNJ-UHFFFAOYSA-N 0 1 263.366 3.024 40 0 CGABMN COc1ccc(CNCc2ccc(F)s2)cc1 ZINC000256055160 190005461 /nfs/dbraw/zinc/00/54/61/190005461.db2.gz ZMJILTYDGZISGF-UHFFFAOYSA-N 0 1 251.326 3.186 40 0 CGABMN Cc1cc(Oc2ccccc2)nc([C@H]2CCCCN2)n1 ZINC000257198151 190010876 /nfs/dbraw/zinc/01/08/76/190010876.db2.gz USZQVQNXPWXIBS-CQSZACIVSA-N 0 1 269.348 3.392 40 0 CGABMN c1cc(C23CC4CC(CC(C4)C2)C3)cc2nn[nH]c12 ZINC000226303530 376349679 /nfs/dbraw/zinc/34/96/79/376349679.db2.gz BJMOFTUZHFTOOM-UHFFFAOYSA-N 0 1 253.349 3.426 40 0 CGABMN c1cc(C23CC4CC(CC(C4)C2)C3)cc2[nH]nnc12 ZINC000226303530 376349683 /nfs/dbraw/zinc/34/96/83/376349683.db2.gz BJMOFTUZHFTOOM-UHFFFAOYSA-N 0 1 253.349 3.426 40 0 CGABMN Clc1ccc([C@@H]2NCCc3nc4ccccc4n32)cc1 ZINC000019772814 391937546 /nfs/dbraw/zinc/93/75/46/391937546.db2.gz AILFLFZKOPXWGS-MRXNPFEDSA-N 0 1 283.762 3.382 40 0 CGABMN CC1CCN(CC(=O)N[C@]2(C)[C@@H]3CC[C@@H](C3)C2(C)C)CC1 ZINC000005000560 170052655 /nfs/dbraw/zinc/05/26/55/170052655.db2.gz YRWJLJMGXDZMGF-HDMKZQKVSA-N 0 1 292.467 3.049 40 0 CGABMN COc1ccccc1-n1[nH]c(C)c(CC(C)C)c1=O ZINC000009939722 170391660 /nfs/dbraw/zinc/39/16/60/170391660.db2.gz VJEXYSHAXLBOAL-UHFFFAOYSA-N 0 1 260.337 3.093 40 0 CGABMN CCOc1cc2c(cc1OCC)[C@@H](c1cccnc1)NCC2 ZINC000020507123 171228656 /nfs/dbraw/zinc/22/86/56/171228656.db2.gz FEJWDECINNPEIH-GOSISDBHSA-N 0 1 298.386 3.114 40 0 CGABMN CN1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 ZINC000072379101 176385773 /nfs/dbraw/zinc/38/57/73/176385773.db2.gz WXQJJSSNYRIPGZ-MRXNPFEDSA-N 0 1 287.794 3.488 40 0 CGABMN Clc1ccc([C@H]2NCCc3nc4ccccc4n32)cc1 ZINC000019772815 274881842 /nfs/dbraw/zinc/88/18/42/274881842.db2.gz AILFLFZKOPXWGS-INIZCTEOSA-N 0 1 283.762 3.382 40 0 CGABMN Cc1cccc(-c2nnc([C@H](N)c3ccc(Cl)cc3)[nH]2)c1 ZINC000095534028 185006811 /nfs/dbraw/zinc/00/68/11/185006811.db2.gz VTIPPSSTBGRMPB-CQSZACIVSA-N 0 1 298.777 3.482 40 0 CGABMN COc1cc(-c2n[nH]c(-c3ccc(C)cc3)n2)ccc1O ZINC000085384216 179046440 /nfs/dbraw/zinc/04/64/40/179046440.db2.gz KIDIARQZDATPHN-UHFFFAOYSA-N 0 1 281.315 3.161 40 0 CGABMN COc1cc(-c2nnc(-c3ccc(C)cc3)[nH]2)ccc1O ZINC000085384216 179046441 /nfs/dbraw/zinc/04/64/41/179046441.db2.gz KIDIARQZDATPHN-UHFFFAOYSA-N 0 1 281.315 3.161 40 0 CGABMN O=C1NC(=S)C(=CNc2ccc(Cl)cc2)S1 ZINC000618254745 349063818 /nfs/dbraw/zinc/06/38/18/349063818.db2.gz HSMPGVJRHNUKHC-YVMONPNESA-N 0 1 270.766 3.377 40 0 CGABMN Nc1ccc(-c2nc3cc(N)cc(Cl)c3[nH]2)cc1 ZINC000000262132 368326735 /nfs/dbraw/zinc/32/67/35/368326735.db2.gz NZRATORTMDZJPL-UHFFFAOYSA-N 0 1 258.712 3.048 40 0 CGABMN COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C ZINC000000338222 368343504 /nfs/dbraw/zinc/34/35/04/368343504.db2.gz QXJMWAGIFVRLTO-UHFFFAOYSA-N 0 1 282.295 3.483 40 0 endogenous,in-man CGABMN Oc1cccc(-c2nc(-c3ccc(Cl)cc3)n[nH]2)c1 ZINC000000496955 368380371 /nfs/dbraw/zinc/38/03/71/368380371.db2.gz USFYXNRKMSULNN-UHFFFAOYSA-N 0 1 271.707 3.498 40 0 CGABMN Oc1cccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)c1 ZINC000000496955 368380372 /nfs/dbraw/zinc/38/03/72/368380372.db2.gz USFYXNRKMSULNN-UHFFFAOYSA-N 0 1 271.707 3.498 40 0 CGABMN COc1ccc(-n2[nH]c(C)c(CCC(C)C)c2=O)cc1 ZINC000014162665 368675598 /nfs/dbraw/zinc/67/55/98/368675598.db2.gz CLRICHJWXWERIE-UHFFFAOYSA-N 0 1 274.364 3.484 40 0 CGABMN CC(=O)[C@@H](Cc1ccccc1)C(=O)c1ccccc1 ZINC000031623481 368915368 /nfs/dbraw/zinc/91/53/68/368915368.db2.gz WGQHQOTVVBJZRY-MRXNPFEDSA-N 0 1 252.313 3.317 40 0 CGABMN Cc1[nH]c2ccc(C)cc2c1CNCc1ccccn1 ZINC000064864597 369661226 /nfs/dbraw/zinc/66/12/26/369661226.db2.gz VWCOKGASHHJQJU-UHFFFAOYSA-N 0 1 265.360 3.470 40 0 CGABMN CCCCc1ncc(CN2CCCC[C@@H]2c2cc[nH]n2)[nH]1 ZINC000257249161 190020251 /nfs/dbraw/zinc/02/02/51/190020251.db2.gz JHAPDZKXWXAZGG-OAHLLOKOSA-N 0 1 287.411 3.203 40 0 CGABMN CNc1cc([C@H]2CCCN2Cc2cccc(C)n2)ccn1 ZINC000257282969 190026530 /nfs/dbraw/zinc/02/65/30/190026530.db2.gz OWCDVFIREMKEND-MRXNPFEDSA-N 0 1 282.391 3.164 40 0 CGABMN Cc1cc(CC2CCN(Cc3cncs3)CC2)ccn1 ZINC000257315693 190032980 /nfs/dbraw/zinc/03/29/80/190032980.db2.gz VCLBAJXDOJTZJR-UHFFFAOYSA-N 0 1 287.432 3.301 40 0 CGABMN FC(F)(F)COc1cc2nc[nH]c2c(Br)c1 ZINC000258839863 190038523 /nfs/dbraw/zinc/03/85/23/190038523.db2.gz XHBBTWLEELZDSP-UHFFFAOYSA-N 0 1 295.058 3.267 40 0 CGABMN Cc1cc(SC(C)(C)C)cnc1N1CCN(C)CC1 ZINC000072222573 291981260 /nfs/dbraw/zinc/98/12/60/291981260.db2.gz OZPIJMLWLCECPE-UHFFFAOYSA-N 0 1 279.453 3.032 40 0 CGABMN CC(C)(C)Cc1nnc(CCNc2ccccc2)[nH]1 ZINC000062719425 392133299 /nfs/dbraw/zinc/13/32/99/392133299.db2.gz HXWDSMUOIAXVOE-UHFFFAOYSA-N 0 1 258.369 3.048 40 0 CGABMN CC(C)(C)Cc1nc(CCNc2ccccc2)n[nH]1 ZINC000062719425 392133301 /nfs/dbraw/zinc/13/33/01/392133301.db2.gz HXWDSMUOIAXVOE-UHFFFAOYSA-N 0 1 258.369 3.048 40 0 CGABMN CCN(CC)CC(=O)Nc1c(Cl)[nH]c2ccccc21 ZINC000009942950 170391400 /nfs/dbraw/zinc/39/14/00/170391400.db2.gz MDKNMGUVHWBQQC-UHFFFAOYSA-N 0 1 279.771 3.102 40 0 CGABMN COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1N ZINC000022124513 171353812 /nfs/dbraw/zinc/35/38/12/171353812.db2.gz ZFYVKDQJRCWUFO-UHFFFAOYSA-N 0 1 273.723 3.474 40 0 CGABMN Fc1ccc(CN2CCC[C@@H](c3cnccn3)C2)cc1F ZINC000072369373 176384360 /nfs/dbraw/zinc/38/43/60/176384360.db2.gz UQJPUJQECLTKLU-CYBMUJFWSA-N 0 1 289.329 3.134 40 0 CGABMN Cc1cccnc1NS(=O)(=O)c1ccc(C(C)C)cc1 ZINC000006416204 230369769 /nfs/dbraw/zinc/36/97/69/230369769.db2.gz SHXHGXTYXOCDJK-UHFFFAOYSA-N 0 1 290.388 3.314 40 0 CGABMN CCOC(=O)c1c[nH]c2c(OC)cc(C)cc2c1=S ZINC000064874696 345265830 /nfs/dbraw/zinc/26/58/30/345265830.db2.gz LKKIURRSEMXGFB-UHFFFAOYSA-N 0 1 277.345 3.017 40 0 CGABMN COc1ccccc1-c1cc([O-])c2c(=O)cccc-2o1 ZINC000000057684 368279466 /nfs/dbraw/zinc/27/94/66/368279466.db2.gz OHYPQURAHPKQEA-UHFFFAOYSA-N 0 1 268.268 3.174 40 0 CGABMN CCOC(=O)c1[nH]nc2c1cccc2OCc1ccccc1 ZINC000085210722 370016129 /nfs/dbraw/zinc/01/61/29/370016129.db2.gz XMEPDLQEROSUCV-UHFFFAOYSA-N 0 1 296.326 3.319 40 0 CGABMN COc1ccc(C[C@@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100998722 370285877 /nfs/dbraw/zinc/28/58/77/370285877.db2.gz AVJMENMFWNOVTB-QGZVFWFLSA-N 0 1 294.354 3.277 40 0 CGABMN COc1ccc(Cc2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100998722 370285882 /nfs/dbraw/zinc/28/58/82/370285882.db2.gz AVJMENMFWNOVTB-QGZVFWFLSA-N 0 1 294.354 3.277 40 0 CGABMN Fc1ccc(CNCc2ccnn2-c2ccccc2)s1 ZINC000256053604 190004681 /nfs/dbraw/zinc/00/46/81/190004681.db2.gz SBQRRHURLQIZCO-UHFFFAOYSA-N 0 1 287.363 3.363 40 0 CGABMN Fc1ccccc1Cc1cnc([C@H]2CCCCN2)o1 ZINC000257251308 190020006 /nfs/dbraw/zinc/02/00/06/190020006.db2.gz JQFDJAOPZCLRCR-CQSZACIVSA-N 0 1 260.312 3.219 40 0 CGABMN C[N@H+]1CCC[C@H]1c1cccc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000257278666 190025785 /nfs/dbraw/zinc/02/57/85/190025785.db2.gz ODDFIEGYTVGVFS-INIZCTEOSA-N 0 1 282.343 3.214 40 0 CGABMN Cc1ccnc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)n1 ZINC000257307226 190031347 /nfs/dbraw/zinc/03/13/47/190031347.db2.gz SXSOLKYFRBIOJU-ZDUSSCGKSA-N 0 1 289.329 3.053 40 0 CGABMN Cc1cccc(NCCc2nnc(CC(C)(C)C)[nH]2)c1 ZINC000062719194 392133263 /nfs/dbraw/zinc/13/32/63/392133263.db2.gz XZVKNCIDXBGOIL-UHFFFAOYSA-N 0 1 272.396 3.356 40 0 CGABMN Cc1cccc(NCCc2n[nH]c(CC(C)(C)C)n2)c1 ZINC000062719194 392133266 /nfs/dbraw/zinc/13/32/66/392133266.db2.gz XZVKNCIDXBGOIL-UHFFFAOYSA-N 0 1 272.396 3.356 40 0 CGABMN CN1C(=O)c2n[nH]c(-c3ccccc3)c2[C@H]1c1cccs1 ZINC000004908954 170039898 /nfs/dbraw/zinc/03/98/98/170039898.db2.gz AZZRGZPEYNKFJI-OAHLLOKOSA-N 0 1 295.367 3.313 40 0 CGABMN COc1cccc(CNCc2cccs2)c1OC ZINC000008495199 170338200 /nfs/dbraw/zinc/33/82/00/170338200.db2.gz NWGOXABHMQLBHP-UHFFFAOYSA-N 0 1 263.362 3.055 40 0 CGABMN Oc1cccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)c1 ZINC000040174411 174200199 /nfs/dbraw/zinc/20/01/99/174200199.db2.gz CVTQAFJEQGXYJF-UHFFFAOYSA-N 0 1 271.707 3.498 40 0 CGABMN Oc1cccc(-c2n[nH]c(-c3cccc(Cl)c3)n2)c1 ZINC000040174411 174200200 /nfs/dbraw/zinc/20/02/00/174200200.db2.gz CVTQAFJEQGXYJF-UHFFFAOYSA-N 0 1 271.707 3.498 40 0 CGABMN Cc1[nH]nc2c1[C@@H](c1ccc(Cl)cc1Cl)N(C)C2=O ZINC000004909145 293126113 /nfs/dbraw/zinc/12/61/13/293126113.db2.gz HOZIAFUZUOCQFA-GFCCVEGCSA-N 0 1 296.157 3.200 40 0 CGABMN Cc1ncc(C[N@@H+](C)Cc2cc(C(=O)[O-])sc2C)s1 ZINC000400097159 346589037 /nfs/dbraw/zinc/58/90/37/346589037.db2.gz BURSGBSQYXGESS-UHFFFAOYSA-N 0 1 296.417 3.152 40 0 CGABMN Cc1ncc(C[N@H+](C)Cc2cc(C(=O)[O-])sc2C)s1 ZINC000400097159 346589040 /nfs/dbraw/zinc/58/90/40/346589040.db2.gz BURSGBSQYXGESS-UHFFFAOYSA-N 0 1 296.417 3.152 40 0 CGABMN C[C@H](NC(=O)c1[nH]nc2c1C[C@@H](C)CC2)c1ccccc1 ZINC000012146885 368605606 /nfs/dbraw/zinc/60/56/06/368605606.db2.gz YRAVUGNMXDUUPI-RYUDHWBXSA-N 0 1 283.375 3.026 40 0 CGABMN O=C([O-])[C@@]1(Cc2ccccc2)CC[N@@H+](Cc2ccccc2)C1 ZINC000026898306 368866293 /nfs/dbraw/zinc/86/62/93/368866293.db2.gz VOYCWYOWHDJCEV-LJQANCHMSA-N 0 1 295.382 3.206 40 0 CGABMN CC(C)Nc1nc(NC(C)C)nc(NC2CCCCC2)n1 ZINC000027526269 368872959 /nfs/dbraw/zinc/87/29/59/368872959.db2.gz VAMAEZAARGPIEM-UHFFFAOYSA-N 0 1 292.431 3.257 40 0 CGABMN CCc1n[nH]c(Sc2ccc(C(F)(F)F)cc2N)n1 ZINC000070462318 369802975 /nfs/dbraw/zinc/80/29/75/369802975.db2.gz MDDAQAWSTAUBSM-UHFFFAOYSA-N 0 1 288.298 3.119 40 0 CGABMN CCc1nc(Sc2ccc(C(F)(F)F)cc2N)n[nH]1 ZINC000070462318 369802980 /nfs/dbraw/zinc/80/29/80/369802980.db2.gz MDDAQAWSTAUBSM-UHFFFAOYSA-N 0 1 288.298 3.119 40 0 CGABMN C/C(=C\c1ccccc1)CN1CCOC[C@H]1C1CC1 ZINC000179907963 373938019 /nfs/dbraw/zinc/93/80/19/373938019.db2.gz MSRIZRFAWHWGMU-WKOYGUFESA-N 0 1 257.377 3.201 40 0 CGABMN Cc1cn[nH]c1[C@@H]1CCCCN1Cc1nccn1C(C)C ZINC000257211223 190012317 /nfs/dbraw/zinc/01/23/17/190012317.db2.gz BXZPVHUYFMHKBX-AWEZNQCLSA-N 0 1 287.411 3.223 40 0 CGABMN Cc1cn[nH]c1[C@H]1CCCCN1Cc1csc(C)n1 ZINC000257251115 190020325 /nfs/dbraw/zinc/02/03/25/190020325.db2.gz JPLLFKDSODZPFP-CYBMUJFWSA-N 0 1 276.409 3.210 40 0 CGABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)C=Cc2ccccc2)C1 ZINC000257295624 190028192 /nfs/dbraw/zinc/02/81/92/190028192.db2.gz QZEVVGDRFCVYSY-SCOAYWHSSA-N 0 1 295.386 3.138 40 0 CGABMN Cc1cnc(C2(C)CCN(Cc3c[nH]nc3C)CC2)s1 ZINC000257296189 190028215 /nfs/dbraw/zinc/02/82/15/190028215.db2.gz RBPVHZXQHCKNRO-UHFFFAOYSA-N 0 1 290.436 3.037 40 0 CGABMN Clc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1 ZINC000035551857 172259024 /nfs/dbraw/zinc/25/90/24/172259024.db2.gz OSCMAXQLMLVKOG-UHFFFAOYSA-N 0 1 256.696 3.187 40 0 CGABMN Clc1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1 ZINC000035551857 172259026 /nfs/dbraw/zinc/25/90/26/172259026.db2.gz OSCMAXQLMLVKOG-UHFFFAOYSA-N 0 1 256.696 3.187 40 0 CGABMN CC(C)N1CCC[C@@H]1c1nccnc1Nc1ccccn1 ZINC000072384613 176388868 /nfs/dbraw/zinc/38/88/68/176388868.db2.gz XHJQLWMGOALJMW-CYBMUJFWSA-N 0 1 283.379 3.161 40 0 CGABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)CCc2ccccc2)C1 ZINC000072385134 176389194 /nfs/dbraw/zinc/38/91/94/176389194.db2.gz YVZMIYBQNZMXIO-MRXNPFEDSA-N 0 1 297.402 3.057 40 0 CGABMN Cc1c(CNCc2ccc(F)cc2)cnn1C(C)C ZINC000256052398 280227112 /nfs/dbraw/zinc/22/71/12/280227112.db2.gz NDOKPFMBJFXBGY-UHFFFAOYSA-N 0 1 261.344 3.201 40 0 CGABMN FC(F)(F)Oc1ccc(Br)c2nc[nH]c21 ZINC000258837495 572852464 /nfs/dbraw/zinc/85/24/64/572852464.db2.gz SLEZZPZFNUUXQN-UHFFFAOYSA-N 0 1 281.031 3.224 40 0 CGABMN Fc1ccc(CN2CCC[C@H](c3cc[nH]n3)C2)c(F)c1 ZINC000120209812 370748668 /nfs/dbraw/zinc/74/86/68/370748668.db2.gz NQLRAUXKDLGZMM-LBPRGKRZSA-N 0 1 277.318 3.068 40 0 CGABMN O=C(Nc1nc2ccc(Cl)cc2[nH]1)c1ccccc1O ZINC000013212077 368646615 /nfs/dbraw/zinc/64/66/15/368646615.db2.gz VGAFATXDMFCJKF-UHFFFAOYSA-N 0 1 287.706 3.174 40 0 CGABMN OCCCN(Cc1ccncc1)Cc1ccc(Cl)cc1 ZINC000013568169 368657940 /nfs/dbraw/zinc/65/79/40/368657940.db2.gz XFBPZEDASHFNPT-UHFFFAOYSA-N 0 1 290.794 3.120 40 0 CGABMN CC[C@@H](C)n1nccc1CNCc1ccc(F)cc1 ZINC000256051456 190003506 /nfs/dbraw/zinc/00/35/06/190003506.db2.gz JGBROBNZIHHKHG-GFCCVEGCSA-N 0 1 261.344 3.283 40 0 CGABMN CCc1ccc(NCCc2nc(C(C)(C)C)n[nH]2)cc1 ZINC000062719406 392133677 /nfs/dbraw/zinc/13/36/77/392133677.db2.gz SXNUHKGAGFQIEX-UHFFFAOYSA-N 0 1 272.396 3.319 40 0 CGABMN CCc1ccc(NCCc2n[nH]c(C(C)(C)C)n2)cc1 ZINC000062719406 392133686 /nfs/dbraw/zinc/13/36/86/392133686.db2.gz SXNUHKGAGFQIEX-UHFFFAOYSA-N 0 1 272.396 3.319 40 0 CGABMN C[N@H+]1CCC[C@H]1c1ccnc(-c2cccc(C(=O)[O-])c2)c1 ZINC000257314256 393135645 /nfs/dbraw/zinc/13/56/45/393135645.db2.gz UWBDOHVUGSJCRJ-INIZCTEOSA-N 0 1 282.343 3.214 40 0 CGABMN Cc1cnc([N-]c2nccc([C@H]3CCCC[N@@H+]3C)n2)s1 ZINC000072377389 176385902 /nfs/dbraw/zinc/38/59/02/176385902.db2.gz UUEIFCQQKDYMLK-GFCCVEGCSA-N 0 1 289.408 3.142 40 0 CGABMN C[C@H](c1ccco1)N(C)Cc1[nH]nnc1-c1ccccc1 ZINC000072397956 176395669 /nfs/dbraw/zinc/39/56/69/176395669.db2.gz GLXAYIXRDKUPKN-GFCCVEGCSA-N 0 1 282.347 3.258 40 0 CGABMN C[C@H]1CN(Cc2c3cccnc3[nH]c2C2CC2)C[C@H](C)O1 ZINC000072398466 176396376 /nfs/dbraw/zinc/39/63/76/176396376.db2.gz ZHRCOQSHJCKLMB-RYUDHWBXSA-N 0 1 285.391 3.050 40 0 CGABMN Cc1nc2cc(-c3nc4ccc(N)cc4o3)ccc2[nH]1 ZINC000004243995 282048746 /nfs/dbraw/zinc/04/87/46/282048746.db2.gz GZPNVLUVOPSTRT-UHFFFAOYSA-N 0 1 264.288 3.262 40 0 CGABMN Cc1[nH]nc2c1[C@H](c1ccc(C(C)C)cc1)N(C)C2=O ZINC000004909088 293127135 /nfs/dbraw/zinc/12/71/35/293127135.db2.gz YVPMPKJXUWMZSM-HNNXBMFYSA-N 0 1 269.348 3.017 40 0 CGABMN C[C@H](Cc1cccs1)[N@@H+](C)Cc1ccc(C(=O)[O-])o1 ZINC000093268795 958244165 /nfs/dbraw/zinc/24/41/65/958244165.db2.gz LRHKHKJFXGHCOF-SNVBAGLBSA-N 0 1 279.361 3.102 40 0 CGABMN Cc1cc(N2Cc3ccccc3C[C@@H]2C)nc(NC2CC2)n1 ZINC000328990932 136377210 /nfs/dbraw/zinc/37/72/10/136377210.db2.gz IQHXAXDBXHUMHN-ZDUSSCGKSA-N 0 1 294.402 3.311 40 0 CGABMN CCOc1cc(-c2n[nH]c(-c3cccs3)n2)ccc1O ZINC000085384667 179046616 /nfs/dbraw/zinc/04/66/16/179046616.db2.gz VRXRLTNTSBJKPF-UHFFFAOYSA-N 0 1 287.344 3.305 40 0 CGABMN C[C@@H](O)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1 ZINC000001456423 368414824 /nfs/dbraw/zinc/41/48/24/368414824.db2.gz RPKFEBKTMDRMIO-SECBINFHSA-N 0 1 278.315 3.160 40 0 CGABMN O=S(=O)(Nc1c(O)ccc2ccccc21)c1ccccc1 ZINC000001727934 368435803 /nfs/dbraw/zinc/43/58/03/368435803.db2.gz RUHZAUJBNBBULR-UHFFFAOYSA-N 0 1 299.351 3.346 40 0 CGABMN O=C([O-])[C@H]1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000003749265 368520110 /nfs/dbraw/zinc/52/01/10/368520110.db2.gz PWVBPMQEPCZCOW-NSHDSACASA-N 0 1 287.281 3.002 40 0 CGABMN C[C@@H](NC(=O)c1[nH]nc2c1C[C@@H](C)CC2)c1ccccc1 ZINC000012146887 368605147 /nfs/dbraw/zinc/60/51/47/368605147.db2.gz YRAVUGNMXDUUPI-NWDGAFQWSA-N 0 1 283.375 3.026 40 0 CGABMN OC[C@H](c1ccccc1C(F)(F)F)N1CCCCC1 ZINC000070453365 369799600 /nfs/dbraw/zinc/79/96/00/369799600.db2.gz BMYZSBLARQQXQX-CYBMUJFWSA-N 0 1 273.298 3.225 40 0 CGABMN CC(C)(C)Nc1nc(NCc2ccco2)cc(C2CC2)n1 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