smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1oc2ccc3c(c2)oc(-c2ccc(O)cc2O)c31 ZINC001569989209 961885171 /nfs/dbraw/zinc/88/51/71/961885171.db2.gz GHBZBGYFYUYDKN-UHFFFAOYSA-N 0 0 268.224 3.055 40 0 CGABRN C[C@H](NC(=O)C1=C[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32)c1ccccc1 ZINC000104283501 230393557 /nfs/dbraw/zinc/39/35/57/230393557.db2.gz PJOPIJOXMNLNTF-VJHAZISPSA-N 0 0 277.367 3.408 40 0 CGABRN Cc1ccc(CC(=O)N2CCc3ccccc32)c(C)c1 ZINC000223074105 230398923 /nfs/dbraw/zinc/39/89/23/230398923.db2.gz ZHDOEWFGBQWDQC-UHFFFAOYSA-N 0 0 265.356 3.435 40 0 CGABRN COC(=O)CCCC(=O)c1ccc(F)c(Cl)c1 ZINC000095729480 185022481 /nfs/dbraw/zinc/02/24/81/185022481.db2.gz AQRSZCZLCPXHHA-UHFFFAOYSA-N 0 0 258.676 3.005 40 0 CGABRN CCCOc1ccc(C(=O)C(F)(F)F)cc1F ZINC000095730683 185022483 /nfs/dbraw/zinc/02/24/83/185022483.db2.gz UDCWEDKRSSCIJQ-UHFFFAOYSA-N 0 0 250.191 3.360 40 0 CGABRN CC(C)(C)c1nc(Cl)cc(NC[C@@H]2CCCO2)n1 ZINC000082509725 178075929 /nfs/dbraw/zinc/07/59/29/178075929.db2.gz RLWLWUBJAXHPJS-VIFPVBQESA-N 0 0 269.776 3.018 40 0 CGABRN COc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1F ZINC000095916932 185031221 /nfs/dbraw/zinc/03/12/21/185031221.db2.gz MVHFTSFQKHSFNJ-UHFFFAOYSA-N 0 0 272.144 3.215 40 0 CGABRN Clc1cc(Nc2ncccn2)ccc1Oc1ncccn1 ZINC000096007033 185062639 /nfs/dbraw/zinc/06/26/39/185062639.db2.gz APBWMUVYLDUPCF-UHFFFAOYSA-N 0 0 299.721 3.456 40 0 CGABRN COc1ccccc1O[C@@H](C)C(=O)N(C)Cc1ccccc1 ZINC000008041087 344871128 /nfs/dbraw/zinc/87/11/28/344871128.db2.gz ZBQRAGUJTIGXBE-AWEZNQCLSA-N 0 0 299.370 3.121 40 0 CGABRN CN1C2=C(C(=O)CCC2)C(c2ccco2)C2=C1CCCC2=O ZINC000008091668 344871789 /nfs/dbraw/zinc/87/17/89/344871789.db2.gz BOKOLPCJFFGUQA-UHFFFAOYSA-N 0 0 297.354 3.323 40 0 CGABRN CCO[P@]1(=O)O[C@@H](c2ccccc2)[C@H](C)N1C ZINC000016940542 344886916 /nfs/dbraw/zinc/88/69/16/344886916.db2.gz ZGLOTBVMWNVIQS-BFCNOCSMSA-N 0 0 255.254 3.223 40 0 CGABRN O=C(NC1CCCCCCC1)c1cnc2ccccc2c1O ZINC000032656437 344933218 /nfs/dbraw/zinc/93/32/18/344933218.db2.gz IHJIONDWAPDXKA-UHFFFAOYSA-N 0 0 298.386 3.371 40 0 CGABRN COC(=O)c1c[nH]cc1-c1ccc2ccccc2n1 ZINC000072207391 345406422 /nfs/dbraw/zinc/40/64/22/345406422.db2.gz IZEKSWWNDZXGBV-UHFFFAOYSA-N 0 0 252.273 3.017 40 0 CGABRN O=c1[nH]cncc1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000096301865 345902662 /nfs/dbraw/zinc/90/26/62/345902662.db2.gz INNRXBQZUCVHCX-UHFFFAOYSA-N 0 0 274.629 3.109 40 0 CGABRN CNC(=O)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000123400921 187089401 /nfs/dbraw/zinc/08/94/01/187089401.db2.gz QCAWSQATDLWPKR-UHFFFAOYSA-N 0 0 285.734 3.243 40 0 CGABRN Fc1cccc(-n2ncc3c2nc(Cl)nc3Cl)c1 ZINC000168113500 283012707 /nfs/dbraw/zinc/01/27/07/283012707.db2.gz BSFFYBZDHISVHS-UHFFFAOYSA-N 0 0 283.093 3.261 40 0 CGABRN Cc1ccc(CCC(=O)NCCOCc2ccccc2)cc1 ZINC000177061509 189025217 /nfs/dbraw/zinc/02/52/17/189025217.db2.gz UAKXMQLQEYECLN-UHFFFAOYSA-N 0 0 297.398 3.261 40 0 CGABRN COC(=O)[C@@H](C)N1c2ccccc2[C@@H](C)CC1(C)C ZINC000223193288 291235710 /nfs/dbraw/zinc/23/57/10/291235710.db2.gz CBWBZMQLEZTTQP-NWDGAFQWSA-N 0 0 261.365 3.340 40 0 CGABRN Nc1c(Br)cccc1-c1ccccc1O ZINC000169800843 283649749 /nfs/dbraw/zinc/64/97/49/283649749.db2.gz XDSINQCSOKKODK-UHFFFAOYSA-N 0 0 264.122 3.404 40 0 CGABRN Nc1ccc(C(=O)Nc2cc(Cl)c(N)cc2Cl)cc1 ZINC000072229451 283662671 /nfs/dbraw/zinc/66/26/71/283662671.db2.gz HUEJDLRDIDJSSH-UHFFFAOYSA-N 0 0 296.157 3.410 40 0 CGABRN CCC[C@H](Cc1c(C)[nH]c2ccccc2c1=O)C(C)=O ZINC000217431044 189709891 /nfs/dbraw/zinc/70/98/91/189709891.db2.gz BLFPVDVAYHBBGM-CYBMUJFWSA-N 0 0 271.360 3.384 40 0 CGABRN COc1ccc(C(=O)NC2CC2)cc1COc1ccccc1 ZINC000224083266 189741093 /nfs/dbraw/zinc/74/10/93/189741093.db2.gz YDEONXXIMIVMFL-UHFFFAOYSA-N 0 0 297.354 3.166 40 0 CGABRN COCc1cc(C(=O)N(C)Cc2ccccc2)ccc1OC ZINC000224400003 189741869 /nfs/dbraw/zinc/74/18/69/189741869.db2.gz KAXLHKUXXZGHLJ-UHFFFAOYSA-N 0 0 299.370 3.114 40 0 CGABRN CC[C@H](C)NC(=O)c1ccc(OC)c(COC(C)C)c1 ZINC000224421513 189741821 /nfs/dbraw/zinc/74/18/21/189741821.db2.gz NHVUZSBEDTWEJI-LBPRGKRZSA-N 0 0 279.380 3.149 40 0 CGABRN COCc1cc(C(=O)Nc2cccc(F)c2)ccc1OC ZINC000224396211 189741823 /nfs/dbraw/zinc/74/18/23/189741823.db2.gz GHJUPMXLZJQBNM-UHFFFAOYSA-N 0 0 289.306 3.233 40 0 CGABRN Cc1ccccc1O[C@@H](C)C(=O)NCC1CCCCC1 ZINC000224415472 189741828 /nfs/dbraw/zinc/74/18/28/189741828.db2.gz PHUVENOWRMSOSX-AWEZNQCLSA-N 0 0 275.392 3.459 40 0 CGABRN CCCOC(=O)c1ccc(N[C@H](C)CCC)c(N)c1 ZINC000225445353 189751369 /nfs/dbraw/zinc/75/13/69/189751369.db2.gz AJKZQNAAGBBUMW-LLVKDONJSA-N 0 0 264.369 3.436 40 0 CGABRN CCCNC(=O)c1cc(N)ccc1Nc1ccccc1 ZINC000225462200 189752515 /nfs/dbraw/zinc/75/25/15/189752515.db2.gz NVFDZSCRGSPEOV-UHFFFAOYSA-N 0 0 269.348 3.152 40 0 CGABRN CCNC(=O)c1cc(N)ccc1Nc1ccc(CC)cc1 ZINC000225466795 189753208 /nfs/dbraw/zinc/75/32/08/189753208.db2.gz DFTFUNKIDRXPOX-UHFFFAOYSA-N 0 0 283.375 3.325 40 0 CGABRN CCc1ccccc1-n1c(C)nc2ccccc2c1=O ZINC000000001378 368269826 /nfs/dbraw/zinc/26/98/26/368269826.db2.gz UVTJKLLUVOTSOB-UHFFFAOYSA-N 0 0 264.328 3.257 40 0 in-man CGABRN CC(=O)c1c(C)n(-c2ccccc2)c(C)c1C(C)=O ZINC000000038070 368274454 /nfs/dbraw/zinc/27/44/54/368274454.db2.gz BYOPNNPTZVDQQS-UHFFFAOYSA-N 0 0 255.317 3.499 40 0 CGABRN O=C(Nc1ccncc1)Nc1ccc(Br)cc1 ZINC000000040541 368275934 /nfs/dbraw/zinc/27/59/34/368275934.db2.gz BYJPORAHCOTREF-UHFFFAOYSA-N 0 0 292.136 3.488 40 0 CGABRN COc1ccc(/C=C/C(=O)N2CCCCCC2)cc1 ZINC000000094171 368288672 /nfs/dbraw/zinc/28/86/72/368288672.db2.gz LTPUEESQSDOXLK-DHZHZOJOSA-N 0 0 259.349 3.111 40 0 CGABRN O=C(c1c(Cl)ccc(Cl)c1Cl)N1CCOCC1 ZINC000000118350 368295370 /nfs/dbraw/zinc/29/53/70/368295370.db2.gz IYJVWODVMGWQRZ-UHFFFAOYSA-N 0 0 294.565 3.119 40 0 CGABRN Nc1ncnc2oc(-c3ccoc3)c(-c3ccco3)c21 ZINC000000260437 368327331 /nfs/dbraw/zinc/32/73/31/368327331.db2.gz XDRJEBLSQSHMSJ-UHFFFAOYSA-N 0 0 267.244 3.325 40 0 CGABRN CN(C)c1ccc([C@H](O)c2nc3ccccc3s2)cc1 ZINC000000273270 368330326 /nfs/dbraw/zinc/33/03/26/368330326.db2.gz MFMYLWFXJCEFAF-HNNXBMFYSA-N 0 0 284.384 3.444 40 0 CGABRN Cc1cc(C)cc(NC(=O)CSC2=NCCS2)c1 ZINC000000417566 368361539 /nfs/dbraw/zinc/36/15/39/368361539.db2.gz URPDPOYGTDJSQU-UHFFFAOYSA-N 0 0 280.418 3.078 40 0 CGABRN CCC[C@H]1C[C@](C)(c2csc(NCC)n2)OC1=O ZINC000000819592 368395844 /nfs/dbraw/zinc/39/58/44/368395844.db2.gz LZXHJQQKFFQSHT-TVQRCGJNSA-N 0 0 268.382 3.153 40 0 CGABRN COc1cccc(CO)c1OCc1ccc(Cl)cc1 ZINC000000571354 368389156 /nfs/dbraw/zinc/38/91/56/368389156.db2.gz MMOVQTPOQYDBLW-UHFFFAOYSA-N 0 0 278.735 3.420 40 0 CGABRN S=C(c1ccccc1)N1CCc2ccccc2C1 ZINC000001441734 368414588 /nfs/dbraw/zinc/41/45/88/368414588.db2.gz CBRIVDYNKHUVDI-UHFFFAOYSA-N 0 0 253.370 3.420 40 0 CGABRN CN(C)C(=S)Oc1ccccc1C1SCCS1 ZINC000001565650 368419701 /nfs/dbraw/zinc/41/97/01/368419701.db2.gz XMAUUWAKHVVJFJ-UHFFFAOYSA-N 0 0 285.459 3.391 40 0 CGABRN Brc1ccc(/C=C/c2ccnnc2)cc1 ZINC000001565699 368419766 /nfs/dbraw/zinc/41/97/66/368419766.db2.gz DQDGZVVCXFHWQW-OWOJBTEDSA-N 0 0 261.122 3.410 40 0 CGABRN CC[C@@H](O)[C@](O)(c1nc2ccccc2s1)c1ccccc1 ZINC000001609983 368423716 /nfs/dbraw/zinc/42/37/16/368423716.db2.gz DDUZRGHDFGBDID-WBVHZDCISA-N 0 0 299.395 3.303 40 0 CGABRN Cc1cccc(NC2=NCC(=O)N2c2ccccc2F)c1C ZINC000001360515 368407902 /nfs/dbraw/zinc/40/79/02/368407902.db2.gz AVJGOPHXYXRMRA-UHFFFAOYSA-N 0 0 297.333 3.257 40 0 CGABRN C[C@@H]1CN(Cc2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000002044816 368444572 /nfs/dbraw/zinc/44/45/72/368444572.db2.gz YFVHYUPGUPFRFH-CQSZACIVSA-N 0 0 294.354 3.292 40 0 CGABRN Cc1nn(C(=O)Oc2ccccc2)c(C)c1Br ZINC000001638413 368426427 /nfs/dbraw/zinc/42/64/27/368426427.db2.gz KJFHULQVDGZMLH-UHFFFAOYSA-N 0 0 295.136 3.310 40 0 CGABRN O[C@@H](c1c[nH]c2ccccc21)c1ccc(Cl)cn1 ZINC000001670186 368429259 /nfs/dbraw/zinc/42/92/59/368429259.db2.gz WXDQXSLIQOMWCW-AWEZNQCLSA-N 0 0 258.708 3.298 40 0 CGABRN CC(C)OC(=O)c1ccccc1C(=O)c1ccccc1 ZINC000001689890 368431591 /nfs/dbraw/zinc/43/15/91/368431591.db2.gz BNSGDAIIZKLSFE-UHFFFAOYSA-N 0 0 268.312 3.483 40 0 CGABRN CCOC(=S)SCCSC(=S)OCC ZINC000001705093 368433254 /nfs/dbraw/zinc/43/32/54/368433254.db2.gz HSVUKFSONYZSLX-UHFFFAOYSA-N 0 0 270.466 3.096 40 0 CGABRN COc1ccc2c(Cc3ccccc3O)c[nH]cc-2c1=O ZINC000001719355 368434028 /nfs/dbraw/zinc/43/40/28/368434028.db2.gz HSGVMJHNJFQNQC-UHFFFAOYSA-N 0 0 281.311 3.245 40 0 CGABRN CSc1nnc(Sc2ccccc2)c(SC)n1 ZINC000001720975 368435374 /nfs/dbraw/zinc/43/53/74/368435374.db2.gz XDCDNFQQZMXGHB-UHFFFAOYSA-N 0 0 281.431 3.467 40 0 CGABRN Clc1ccccc1Nc1nnnc2ccccc21 ZINC000001725305 368436328 /nfs/dbraw/zinc/43/63/28/368436328.db2.gz GBPCEQDOYJBMEM-UHFFFAOYSA-N 0 0 256.696 3.422 40 0 CGABRN COc1cccc(-c2nc3n(n2)CCc2ccccc2-3)c1 ZINC000001869854 368440609 /nfs/dbraw/zinc/44/06/09/368440609.db2.gz OITUZFHSDXLWBR-UHFFFAOYSA-N 0 0 277.327 3.177 40 0 CGABRN CNc1nc(-c2cn(C)c3ccc(F)cc23)cs1 ZINC000002361979 368452994 /nfs/dbraw/zinc/45/29/94/368452994.db2.gz SOKQVADYEGZOQR-UHFFFAOYSA-N 0 0 261.325 3.483 40 0 CGABRN O=Cc1ccc(-c2ccccc2OC(F)(F)F)nc1 ZINC000002527549 368460100 /nfs/dbraw/zinc/46/01/00/368460100.db2.gz IEUIBTZYILTLDW-UHFFFAOYSA-N 0 0 267.206 3.460 40 0 CGABRN COc1ccc(C)cc1NC(=O)COc1ccccc1C ZINC000003153294 368494058 /nfs/dbraw/zinc/49/40/58/368494058.db2.gz JJIPLFYSWZSWLL-UHFFFAOYSA-N 0 0 285.343 3.330 40 0 CGABRN Clc1ccc([C@@]2(Cn3ccnc3)CO2)c(Cl)c1 ZINC000003944782 368524324 /nfs/dbraw/zinc/52/43/24/368524324.db2.gz ZAVMDRXJGWFIHI-GFCCVEGCSA-N 0 0 269.131 3.116 40 0 CGABRN Cc1ccc(CNC(=O)COc2cc(C)cc(C)c2)cc1 ZINC000003434661 368507441 /nfs/dbraw/zinc/50/74/41/368507441.db2.gz MJPOUYQOXDBQEK-UHFFFAOYSA-N 0 0 283.371 3.307 40 0 CGABRN NCc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000003609073 368515296 /nfs/dbraw/zinc/51/52/96/368515296.db2.gz HXBYJNCNTRDVGJ-UHFFFAOYSA-N 0 0 250.301 3.467 40 0 CGABRN C[C@H](NC(=O)COc1ccccc1)c1ccc(F)cc1 ZINC000003606634 368515425 /nfs/dbraw/zinc/51/54/25/368515425.db2.gz YZLCVSWPTPRZIS-LBPRGKRZSA-N 0 0 273.307 3.082 40 0 CGABRN O=C([O-])[C@@H]1CCC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000003749263 368519105 /nfs/dbraw/zinc/51/91/05/368519105.db2.gz PWVBPMQEPCZCOW-LLVKDONJSA-N 0 0 287.281 3.002 40 0 CGABRN O=C([O-])[C@@H]1CCCC[N@@H+]1Cc1ccc(Cl)cc1Cl ZINC000003754684 368519773 /nfs/dbraw/zinc/51/97/73/368519773.db2.gz SOGZMKJSKYPEKU-LBPRGKRZSA-N 0 0 288.174 3.433 40 0 CGABRN Cc1cc(C)c(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c(C)c1 ZINC000004664612 368554449 /nfs/dbraw/zinc/55/44/49/368554449.db2.gz ZCGAYCRNIGUXTA-RRFJBIMHSA-N 0 0 293.432 3.079 40 0 CGABRN COc1cccc2c1N=C1CCC[C@@H]3CN(C(C)=O)CC[C@@]213 ZINC000004744171 368558816 /nfs/dbraw/zinc/55/88/16/368558816.db2.gz OTZSGHVROBYABF-FZKQIMNGSA-N 0 0 298.386 3.071 40 0 CGABRN Nc1cccc(-c2nc(-c3ccccn3)cs2)c1 ZINC000004245577 368538209 /nfs/dbraw/zinc/53/82/09/368538209.db2.gz RTVUNJNXDGTPBZ-UHFFFAOYSA-N 0 0 253.330 3.454 40 0 CGABRN O=C(Nc1nc2cc(Cl)ccc2s1)C(F)(F)F ZINC000008560643 368573213 /nfs/dbraw/zinc/57/32/13/368573213.db2.gz QVZGJWCMAQJIMV-UHFFFAOYSA-N 0 0 280.658 3.451 40 0 CGABRN CCOc1ccc2nc(Cl)c([C@H](C)O)cc2c1 ZINC000011727531 368594317 /nfs/dbraw/zinc/59/43/17/368594317.db2.gz MYTKDZZTYQUGKL-QMMMGPOBSA-N 0 0 251.713 3.340 40 0 CGABRN COC(=O)c1[nH]c2cc(C)sc2c1Br ZINC000013535398 368655802 /nfs/dbraw/zinc/65/58/02/368655802.db2.gz OHKJQMYSGIVGBO-UHFFFAOYSA-N 0 0 274.139 3.087 40 0 CGABRN COc1cccc(C(=O)NCCCc2cccc(C)c2)c1 ZINC000013675376 368661086 /nfs/dbraw/zinc/66/10/86/368661086.db2.gz OGKUDKVJIROTND-UHFFFAOYSA-N 0 0 283.371 3.366 40 0 CGABRN Cc1ccc(C)c(O[C@H](C)C(=O)N2CCCCC2)c1 ZINC000013710143 368663040 /nfs/dbraw/zinc/66/30/40/368663040.db2.gz FWAVNFCEDQGRDF-CQSZACIVSA-N 0 0 261.365 3.083 40 0 CGABRN Cc1ccc(C)c(O[C@@H](C)C(=O)N2CCC(C)CC2)c1 ZINC000013710313 368663778 /nfs/dbraw/zinc/66/37/78/368663778.db2.gz NXPVXAVOXVACAT-HNNXBMFYSA-N 0 0 275.392 3.329 40 0 CGABRN O=C(CNc1ccc(F)c(Cl)c1)NC1CCCCC1 ZINC000015122712 368691066 /nfs/dbraw/zinc/69/10/66/368691066.db2.gz NLMVLJGXYROJSH-UHFFFAOYSA-N 0 0 284.762 3.340 40 0 CGABRN 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261.481 3.185 40 0 CGABRN Nc1cc(Cl)c(F)c(Cl)c1Br ZINC000036532701 295348700 /nfs/dbraw/zinc/34/87/00/295348700.db2.gz DNENFPKVWBEPBD-UHFFFAOYSA-N 0 0 258.905 3.477 40 0 CGABRN Nc1cc(C(F)(F)F)cc(F)c1Br ZINC000169798167 295348708 /nfs/dbraw/zinc/34/87/08/295348708.db2.gz YBEHUJZOJJIDAZ-UHFFFAOYSA-N 0 0 258.012 3.189 40 0 CGABRN Nc1ccc(C(=O)N2CCCCC2)c2ccccc12 ZINC000072227017 295350715 /nfs/dbraw/zinc/35/07/15/295350715.db2.gz BLZCJOQBGPMDFT-UHFFFAOYSA-N 0 0 254.333 3.048 40 0 CGABRN Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000054965220 302220602 /nfs/dbraw/zinc/22/06/02/302220602.db2.gz SRTWLLSJNUBXOM-MSOLQXFVSA-N 0 0 295.382 3.295 40 0 CGABRN CCCCOCCO[PH](=O)OCCOCCCC ZINC000150467431 327541858 /nfs/dbraw/zinc/54/18/58/327541858.db2.gz VNPBPPNSVVBSJL-UHFFFAOYSA-N 0 0 282.317 3.043 40 0 CGABRN CC(C)(C)c1nnc(CCNc2ccc(Cl)cc2)[nH]1 ZINC000062719063 519093996 /nfs/dbraw/zinc/09/39/96/519093996.db2.gz IMIKMZYADJXFOP-UHFFFAOYSA-N 0 0 278.787 3.410 40 0 CGABRN 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ZINC000006527572 170210216 /nfs/dbraw/zinc/21/02/16/170210216.db2.gz KCEVQOZVCUPCRR-NHCYSSNCSA-N 0 0 283.803 3.195 40 0 CGABRN CCC[C@H](C)NC(=S)Nc1ccc(OC)cc1OC ZINC000006629744 170220533 /nfs/dbraw/zinc/22/05/33/170220533.db2.gz CIFDSMNEYWXZIG-JTQLQIEISA-N 0 0 282.409 3.179 40 0 CGABRN COc1ccccc1/C=C/C(=O)N1CCCCCC1 ZINC000006762466 170241766 /nfs/dbraw/zinc/24/17/66/170241766.db2.gz RWSNVIRPZRGREZ-ZHACJKMWSA-N 0 0 259.349 3.111 40 0 CGABRN O=C(Nc1ccccc1)n1nnc2cc(Cl)ccc21 ZINC000006885383 170253344 /nfs/dbraw/zinc/25/33/44/170253344.db2.gz CSUUQBRRUWCOIM-UHFFFAOYSA-N 0 0 272.695 3.165 40 0 CGABRN CCOCCCNC(=S)Nc1ccc(C)c(Cl)c1 ZINC000007521467 170288432 /nfs/dbraw/zinc/28/84/32/170288432.db2.gz WMUOSGUZMBFHMY-UHFFFAOYSA-N 0 0 286.828 3.361 40 0 CGABRN CCC(CC)NC(=S)Nc1ccc(OC)cc1 ZINC000007529445 170289263 /nfs/dbraw/zinc/28/92/63/170289263.db2.gz SWHKPVKEFFBNMT-UHFFFAOYSA-N 0 0 252.383 3.170 40 0 CGABRN Cc1ccc(C)c(CNc2nnc3n2CCCCC3)c1 ZINC000008549709 170339574 /nfs/dbraw/zinc/33/95/74/170339574.db2.gz OXVFFRRBUCHLJG-UHFFFAOYSA-N 0 0 270.380 3.233 40 0 CGABRN CCO/C=C1\N=C(c2cccc3ccccc32)OC1=O ZINC000008655139 170344326 /nfs/dbraw/zinc/34/43/26/170344326.db2.gz FZGYQJYINAEAEG-UVTDQMKNSA-N 0 0 267.284 3.021 40 0 CGABRN O=Cc1ccc(OCc2cccnc2)c(Br)c1 ZINC000008702325 170347603 /nfs/dbraw/zinc/34/76/03/170347603.db2.gz VTIMPBQHHQFLTN-UHFFFAOYSA-N 0 0 292.132 3.236 40 0 CGABRN CCOc1ccc(C)c(-n2nc3ccccc3n2)c1 ZINC000008816435 170356651 /nfs/dbraw/zinc/35/66/51/170356651.db2.gz HHTQDBAPWBPRSQ-UHFFFAOYSA-N 0 0 253.305 3.128 40 0 CGABRN CCCCNC(=O)[C@@H](C)Oc1ccccc1Cl ZINC000013709895 170580650 /nfs/dbraw/zinc/58/06/50/170580650.db2.gz DSLYKHFUEFHUPJ-SNVBAGLBSA-N 0 0 255.745 3.024 40 0 CGABRN Cc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1 ZINC000019936957 170933669 /nfs/dbraw/zinc/93/36/69/170933669.db2.gz SRVIYMFEJZTXQO-UHFFFAOYSA-N 0 0 275.739 3.308 40 0 CGABRN Nc1cc(Cl)ccc1C(=O)OC1CCCCC1 ZINC000020156101 171038810 /nfs/dbraw/zinc/03/88/10/171038810.db2.gz DBPGRQPBFKYWRY-UHFFFAOYSA-N 0 0 253.729 3.412 40 0 CGABRN Cc1cccc(NC(=O)c2cc(N)ccc2Cl)c1 ZINC000020194113 171059943 /nfs/dbraw/zinc/05/99/43/171059943.db2.gz QJGGTAMMKTYVKV-UHFFFAOYSA-N 0 0 260.724 3.483 40 0 CGABRN Clc1ccc(Nc2n[nH]c(-c3ccco3)n2)cc1 ZINC000020411723 171182829 /nfs/dbraw/zinc/18/28/29/171182829.db2.gz YUUWBHXNMUSFLH-UHFFFAOYSA-N 0 0 260.684 3.462 40 0 CGABRN O=C(CSCc1ccc(F)cc1)Nc1cccnc1 ZINC000020460583 171209248 /nfs/dbraw/zinc/20/92/48/171209248.db2.gz VBPQLAIWIUKNTD-UHFFFAOYSA-N 0 0 276.336 3.093 40 0 CGABRN N=C(c1ccccc1)[C@@](O)(c1ccccc1)c1cccnc1 ZINC000020508956 171229443 /nfs/dbraw/zinc/22/94/43/171229443.db2.gz PHUZSAJDONRRRM-LJQANCHMSA-N 0 0 288.350 3.386 40 0 CGABRN Nc1cccc(-c2csc(N3CCCCC3)n2)c1 ZINC000021948548 171338756 /nfs/dbraw/zinc/33/87/56/171338756.db2.gz OROZVPONNRIQBX-UHFFFAOYSA-N 0 0 259.378 3.383 40 0 CGABRN CC(C)c1ccc(NC(=O)c2ccncc2N)cc1 ZINC000022073293 171352212 /nfs/dbraw/zinc/35/22/12/171352212.db2.gz BGFNJVQODOBSOY-UHFFFAOYSA-N 0 0 255.321 3.040 40 0 CGABRN C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N)cc1Cl ZINC000022161836 171364260 /nfs/dbraw/zinc/36/42/60/171364260.db2.gz XTWCILAEWVGZDT-TVQRCGJNSA-N 0 0 266.772 3.231 40 0 CGABRN Cc1ccccc1OCC(=O)Nc1ccc(Cl)cc1N ZINC000022175387 171370250 /nfs/dbraw/zinc/37/02/50/171370250.db2.gz SLXBKCYOQVFRAY-UHFFFAOYSA-N 0 0 290.750 3.248 40 0 CGABRN CCc1ccccc1O[C@@H](C)C(=O)N1CCCCCC1 ZINC000022530241 171390091 /nfs/dbraw/zinc/39/00/91/171390091.db2.gz ABDOVAWBERMDMP-AWEZNQCLSA-N 0 0 275.392 3.419 40 0 CGABRN Cc1cccc(CNC(=O)C2(c3ccccc3)CC2)c1 ZINC000026886708 171501907 /nfs/dbraw/zinc/50/19/07/171501907.db2.gz IKCPPFPHPKQVNX-UHFFFAOYSA-N 0 0 265.356 3.343 40 0 CGABRN CCCn1nccc1C(=O)Nc1ccc(C)c(C)c1 ZINC000028245493 171553502 /nfs/dbraw/zinc/55/35/02/171553502.db2.gz AISYAUBZEMMEOC-UHFFFAOYSA-N 0 0 257.337 3.162 40 0 CGABRN COc1ccccc1C(=O)Nc1cc(-c2ccccc2)[nH]n1 ZINC000028305002 171555855 /nfs/dbraw/zinc/55/58/55/171555855.db2.gz MVJJPFOMXVNZGJ-UHFFFAOYSA-N 0 0 293.326 3.338 40 0 CGABRN CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCC(C)C ZINC000030859677 171625586 /nfs/dbraw/zinc/62/55/86/171625586.db2.gz YLJAVYDDMSRZJR-CYBMUJFWSA-N 0 0 269.772 3.270 40 0 CGABRN CC[C@@H](C)NC(=O)[C@H](C)Sc1ccc(C)cc1 ZINC000031866812 171651370 /nfs/dbraw/zinc/65/13/70/171651370.db2.gz KQBOBWZPAAHUPF-NEPJUHHUSA-N 0 0 251.395 3.390 40 0 CGABRN CN(C(=O)CSc1ccc(N)cc1)c1ccccc1 ZINC000037182091 173014377 /nfs/dbraw/zinc/01/43/77/173014377.db2.gz HMAVNYQHQFPDRY-UHFFFAOYSA-N 0 0 272.373 3.024 40 0 CGABRN CCOC(=O)c1cnc2c(F)c(F)ccc2c1Cl ZINC000040230848 174209942 /nfs/dbraw/zinc/20/99/42/174209942.db2.gz VMKVYBOEHDTOKK-UHFFFAOYSA-N 0 0 271.650 3.343 40 0 CGABRN Cn1ccc2ccc(C(=O)NC[C@@H]3C[C@@H]4C=C[C@H]3C4)cc21 ZINC000040288197 174219977 /nfs/dbraw/zinc/21/99/77/174219977.db2.gz GXNDEFVSCAMFBE-INWMFGNUSA-N 0 0 280.371 3.120 40 0 CGABRN COC(=O)c1ccc(Nc2cccc(Cl)c2)c(N)c1 ZINC000041081408 174474280 /nfs/dbraw/zinc/47/42/80/174474280.db2.gz ZUGFROKDYMUUGA-UHFFFAOYSA-N 0 0 276.723 3.452 40 0 CGABRN COC(=O)c1ccc(Nc2ccc(C)cc2)c(N)c1 ZINC000041082123 174475102 /nfs/dbraw/zinc/47/51/02/174475102.db2.gz DNEWTIHTOWZGRT-UHFFFAOYSA-N 0 0 256.305 3.107 40 0 CGABRN CCOc1c(Cl)cc(C(=O)N(CC)CC)cc1OC ZINC000042629654 174831371 /nfs/dbraw/zinc/83/13/71/174831371.db2.gz XEHCBESDVMDBLX-UHFFFAOYSA-N 0 0 285.771 3.229 40 0 CGABRN [NH3+][C@@H](CC(=O)[O-])c1c(Cl)ccc(Cl)c1Cl ZINC000044197273 175153501 /nfs/dbraw/zinc/15/35/01/175153501.db2.gz KJRFQIHUVYUQRA-LURJTMIESA-N 0 0 268.527 3.121 40 0 CGABRN CC[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccccc1 ZINC000044902810 175274685 /nfs/dbraw/zinc/27/46/85/175274685.db2.gz WOFOJISOHQMRDQ-RHSMWYFYSA-N 0 0 297.354 3.094 40 0 CGABRN CC[C@H](Oc1ccccc1Cl)C(=O)NC(C)(C)C ZINC000044900015 175274731 /nfs/dbraw/zinc/27/47/31/175274731.db2.gz YBEKEAUBVURUDE-NSHDSACASA-N 0 0 269.772 3.412 40 0 CGABRN CCCCc1ccc(NS(=O)(=O)CCC)cc1 ZINC000045929304 175387550 /nfs/dbraw/zinc/38/75/50/175387550.db2.gz IESSLHUMKJZPFW-UHFFFAOYSA-N 0 0 255.383 3.181 40 0 CGABRN Cc1cccc(OCC(=O)NCCSC2CCCC2)c1 ZINC000046450410 175396538 /nfs/dbraw/zinc/39/65/38/175396538.db2.gz VYOCQADNPMVQRR-UHFFFAOYSA-N 0 0 293.432 3.166 40 0 CGABRN COc1c(Cl)cc(Cl)cc1C(=O)N1CCCC1 ZINC000059843432 175634386 /nfs/dbraw/zinc/63/43/86/175634386.db2.gz PJJLXQTZFUTSAB-UHFFFAOYSA-N 0 0 274.147 3.238 40 0 CGABRN CC(C)CNC(=O)[C@@H](C)Oc1ccccc1C(C)C ZINC000070245684 175883682 /nfs/dbraw/zinc/88/36/82/175883682.db2.gz UTDPXNXODJGIGV-CYBMUJFWSA-N 0 0 263.381 3.350 40 0 CGABRN CCN(CC)C(=O)c1cc(C(C)(C)C)ccc1OC ZINC000072206499 176342344 /nfs/dbraw/zinc/34/23/44/176342344.db2.gz DESFQIBTWRZONK-UHFFFAOYSA-N 0 0 263.381 3.475 40 0 CGABRN CCCCCn1cc(-c2nccc(Cl)n2)cn1 ZINC000072226234 176343263 /nfs/dbraw/zinc/34/32/63/176343263.db2.gz IDTFVDQCTGKIIF-UHFFFAOYSA-N 0 0 250.733 3.184 40 0 CGABRN CC(=O)N1CCC[C@H](c2nccnc2-c2ccccc2C)C1 ZINC000072358415 176376598 /nfs/dbraw/zinc/37/65/98/176376598.db2.gz OWJATPSENDFRHH-HNNXBMFYSA-N 0 0 295.386 3.178 40 0 CGABRN CC(C)[N@@H+]1CCC[C@H]1c1csc([N-]c2ncccn2)n1 ZINC000072384618 176388811 /nfs/dbraw/zinc/38/88/11/176388811.db2.gz NSUVACSTHAMCSY-LBPRGKRZSA-N 0 0 289.408 3.222 40 0 CGABRN COc1ccccc1NC(=O)[C@H](OC)c1ccccc1 ZINC000077913367 177309970 /nfs/dbraw/zinc/30/99/70/177309970.db2.gz SJJRLUNAIJJYHF-OAHLLOKOSA-N 0 0 271.316 3.021 40 0 CGABRN O=C(CCc1ccccc1F)N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000078148415 177323977 /nfs/dbraw/zinc/32/39/77/177323977.db2.gz GAPSZUFBMJBNJB-LNSITVRQSA-N 0 0 261.340 3.063 40 0 CGABRN COC(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1 ZINC000078401071 177337517 /nfs/dbraw/zinc/33/75/17/177337517.db2.gz KFBSPHIMVPMBDJ-UHFFFAOYSA-N 0 0 298.273 3.329 40 0 CGABRN CCN(C(=O)c1nn(C2CCCC2)cc1N)c1ccccc1 ZINC000685936270 544109551 /nfs/dbraw/zinc/10/95/51/544109551.db2.gz NXXFVZZNRCELMR-UHFFFAOYSA-N 0 0 298.390 3.247 40 0 CGABRN Fc1ccc(OCCC2OCCCO2)cc1Cl ZINC000089064047 260435999 /nfs/dbraw/zinc/43/59/99/260435999.db2.gz DEYIDNNYRIPNMO-UHFFFAOYSA-N 0 0 260.692 3.011 40 0 CGABRN Cc1ccccc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O ZINC000409204347 261149356 /nfs/dbraw/zinc/14/93/56/261149356.db2.gz GAQKCRQBKHGZBL-LFIBNONCSA-N 0 0 292.338 3.088 40 0 CGABRN CCCCN1C(=O)S/C(=C\c2ccco2)C1=O ZINC000007261570 261378405 /nfs/dbraw/zinc/37/84/05/261378405.db2.gz MTIHPRLZHHMGHE-NTMALXAHSA-N 0 0 251.307 3.116 40 0 CGABRN CC[C@H](Oc1ccccc1F)C(=O)NCCC(C)C ZINC000008041796 261386155 /nfs/dbraw/zinc/38/61/55/261386155.db2.gz XCPWYSSZWJYRAE-ZDUSSCGKSA-N 0 0 267.344 3.145 40 0 CGABRN Cc1cccc(C)c1N(C)S(=O)(=O)c1ccc(F)cc1 ZINC000224906433 262370256 /nfs/dbraw/zinc/37/02/56/262370256.db2.gz RKLPNJWMBXHOBI-UHFFFAOYSA-N 0 0 293.363 3.268 40 0 CGABRN c1ccc2c(c1)CCC(c1nc(-c3ccncn3)no1)CC2 ZINC000528188523 270157021 /nfs/dbraw/zinc/15/70/21/270157021.db2.gz XKESZSHVJUTZPI-UHFFFAOYSA-N 0 0 292.342 3.189 40 0 CGABRN COc1c(Cl)cc(Cl)cc1-c1ccncn1 ZINC000032501266 277788446 /nfs/dbraw/zinc/78/84/46/277788446.db2.gz ZQQVZZVOEBSEAR-UHFFFAOYSA-N 0 0 255.104 3.459 40 0 CGABRN O=C1NC(=Cc2ccccc2)C(=O)N1c1ccc(Cl)cc1 ZINC000409175556 275021436 /nfs/dbraw/zinc/02/14/36/275021436.db2.gz ZPFKHNZOKHSRLD-GXDHUFHOSA-N 0 0 298.729 3.437 40 0 CGABRN CC(C)c1cc(C(=O)N[C@@H]2CCOc3ccccc32)no1 ZINC000072390355 276046202 /nfs/dbraw/zinc/04/62/02/276046202.db2.gz RRBPZFTVRRTPOW-GFCCVEGCSA-N 0 0 286.331 3.052 40 0 CGABRN COC(=O)c1cc2ccc(OC)cc2nc1C(F)(F)F ZINC000034551035 277153628 /nfs/dbraw/zinc/15/36/28/277153628.db2.gz OWBZAGHKFTYBJT-UHFFFAOYSA-N 0 0 285.221 3.049 40 0 CGABRN CN1CC[C@H]2c3c4ccccc4[nH]c3C(C)(C)O[C@H]2C1 ZINC000001589311 277183693 /nfs/dbraw/zinc/18/36/93/277183693.db2.gz OOCBOEDELGAYRA-OCCSQVGLSA-N 0 0 270.376 3.221 40 0 CGABRN CC(C)(C)OC(=O)N1CCCc2c(C=O)cccc21 ZINC000096510453 277187371 /nfs/dbraw/zinc/18/73/71/277187371.db2.gz RECAIMHMISGPEB-UHFFFAOYSA-N 0 0 261.321 3.187 40 0 CGABRN CC(C)(C)OC(=O)N1CC[C@@H]2Nc3ccccc3[C@@H]2C1 ZINC000091303500 277191982 /nfs/dbraw/zinc/19/19/82/277191982.db2.gz ZYHWMEDAZOEDFU-JSGCOSHPSA-N 0 0 274.364 3.205 40 0 CGABRN 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GYRPIMXYUGPTMO-SSDOTTSWSA-N 0 0 264.712 3.010 40 0 CGABRN Cn1c(Cl)nc2ccc(C(=O)NC3CCCCC3)cc21 ZINC000225987398 376336955 /nfs/dbraw/zinc/33/69/55/376336955.db2.gz UKAOHBLDOIMXMC-UHFFFAOYSA-N 0 0 291.782 3.289 40 0 CGABRN CC[C@H](C)NC(=O)c1ccc2nc(Cl)oc2c1 ZINC000225973961 376337877 /nfs/dbraw/zinc/33/78/77/376337877.db2.gz NSGGTWQQSQIFBP-ZETCQYMHSA-N 0 0 252.701 3.010 40 0 CGABRN Cc1cc(NCC(C)C)nc(-c2cccc(N)c2)n1 ZINC000226103272 376340337 /nfs/dbraw/zinc/34/03/37/376340337.db2.gz ZMLJRHNQXHGRAW-UHFFFAOYSA-N 0 0 256.353 3.102 40 0 CGABRN Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(N)c2)cc1 ZINC000226265676 376347879 /nfs/dbraw/zinc/34/78/79/376347879.db2.gz UDZYBEHBXOUFHC-UHFFFAOYSA-N 0 0 295.386 3.430 40 0 CGABRN CCN(CC)c1ccc(NC(=O)c2cccs2)cc1N ZINC000226263116 376348222 /nfs/dbraw/zinc/34/82/22/376348222.db2.gz VWYIBEYQNZSZEH-UHFFFAOYSA-N 0 0 289.404 3.429 40 0 CGABRN CNc1ccc(N2CCCCC2)c(Br)c1 ZINC000226275444 376348374 /nfs/dbraw/zinc/34/83/74/376348374.db2.gz DOFAHSPLSAKGRK-UHFFFAOYSA-N 0 0 269.186 3.481 40 0 CGABRN CCC(C)(C)NC(=O)C1(c2ccccc2)CCOCC1 ZINC000224552692 376284030 /nfs/dbraw/zinc/28/40/30/376284030.db2.gz NQLUISGDUAZFTC-UHFFFAOYSA-N 0 0 275.392 3.040 40 0 CGABRN NC(=O)/C=C/c1ccc(-c2cccc(Br)c2)o1 ZINC000226306169 376350232 /nfs/dbraw/zinc/35/02/32/376350232.db2.gz NDGSYCGEAZYMHO-FNORWQNLSA-N 0 0 292.132 3.208 40 0 CGABRN Cc1ccc(SC(=O)COc2cccc(N)c2)cc1 ZINC000225398588 376306479 /nfs/dbraw/zinc/30/64/79/376306479.db2.gz WJUDZSTVNNDLGN-UHFFFAOYSA-N 0 0 273.357 3.275 40 0 CGABRN CC1(C)CC(=O)C2=C(CSc3ccccc3)NN[C@@H]2C1 ZINC000228926969 376453327 /nfs/dbraw/zinc/45/33/27/376453327.db2.gz ZDBKEFSQJLQUKI-DOMZBBRYSA-N 0 0 288.416 3.112 40 0 CGABRN COc1ccc([C@H]2C[C@@H](O)c3ccccc3N2)cc1OC ZINC000252479457 377625992 /nfs/dbraw/zinc/62/59/92/377625992.db2.gz BFPWODDVZVOKAJ-HUUCEWRRSA-N 0 0 285.343 3.294 40 0 CGABRN COC(=O)CN1c2cc(C)ccc2[C@H](C)CC1(C)C ZINC000260621947 377808383 /nfs/dbraw/zinc/80/83/83/377808383.db2.gz PWTHNMXNNVOJRX-GFCCVEGCSA-N 0 0 261.365 3.260 40 0 CGABRN CC1(c2ncc(Cl)s2)CCN(c2cnccn2)CC1 ZINC000257327302 377794970 /nfs/dbraw/zinc/79/49/70/377794970.db2.gz XAWISEHJIHZGGT-UHFFFAOYSA-N 0 0 294.811 3.145 40 0 CGABRN Cn1cc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cn1 ZINC000575411042 377906376 /nfs/dbraw/zinc/90/63/76/377906376.db2.gz XRAVSSWFSLJUQT-KBMXLJTQSA-N 0 0 269.348 3.055 40 0 CGABRN CCOC(=O)[C@](C)(OC)c1cccc2ccccc21 ZINC000575435698 377908736 /nfs/dbraw/zinc/90/87/36/377908736.db2.gz FYHKJJDIXKVGIJ-MRXNPFEDSA-N 0 0 258.317 3.265 40 0 CGABRN COc1ccccc1CNC(=S)c1ccc(F)cc1 ZINC000408574469 380018350 /nfs/dbraw/zinc/01/83/50/380018350.db2.gz RAWFTQZTOAASSD-UHFFFAOYSA-N 0 0 275.348 3.300 40 0 CGABRN CCCCOCc1nn(CC(F)(F)F)cc1Cl ZINC000408715188 380019453 /nfs/dbraw/zinc/01/94/53/380019453.db2.gz DYLPVMBMASXYRI-UHFFFAOYSA-N 0 0 270.682 3.416 40 0 CGABRN Cc1cccc(OC(=O)c2ccc3nsnc3c2)c1 ZINC000408730591 380021177 /nfs/dbraw/zinc/02/11/77/380021177.db2.gz IISOXFNCSJNLBQ-UHFFFAOYSA-N 0 0 270.313 3.219 40 0 CGABRN CCCCn1ncc(Br)c1COCCC ZINC000408717027 380021381 /nfs/dbraw/zinc/02/13/81/380021381.db2.gz UXUUAFJXFXQTJF-UHFFFAOYSA-N 0 0 275.190 3.372 40 0 CGABRN Cc1cc(C(F)(F)F)c2c(n1)sc1c2nc(C)[nH]c1=O ZINC000000103677 291785701 /nfs/dbraw/zinc/78/57/01/291785701.db2.gz SPIYTVVNAWWAGR-UHFFFAOYSA-N 0 0 299.277 3.168 40 0 CGABRN O=c1oc2ccccc2cc1-c1cccc(-n2cnnc2)c1 ZINC000226280673 285229359 /nfs/dbraw/zinc/22/93/59/285229359.db2.gz UFVPEFXCFJTMSO-UHFFFAOYSA-N 0 0 289.294 3.041 40 0 CGABRN Cc1cc(NC(C)C)ncc1CNC(=O)OC(C)(C)C ZINC000072223000 256706138 /nfs/dbraw/zinc/70/61/38/256706138.db2.gz VJPCKOHCZFTCBR-UHFFFAOYSA-N 0 0 279.384 3.235 40 0 CGABRN CC(C)NC(=O)c1cc(-c2ccccc2Cl)on1 ZINC000000815174 169680537 /nfs/dbraw/zinc/68/05/37/169680537.db2.gz TWRUCROPSZNCAK-UHFFFAOYSA-N 0 0 264.712 3.133 40 0 CGABRN COc1cccc(OCc2cc(Br)no2)c1 ZINC000095098307 184945230 /nfs/dbraw/zinc/94/52/30/184945230.db2.gz IAKDMCWSHFHTOK-UHFFFAOYSA-N 0 0 284.109 3.025 40 0 CGABRN COc1cccc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c1 ZINC000225759580 533610275 /nfs/dbraw/zinc/61/02/75/533610275.db2.gz MRIBVMNTWLIWRO-MISXGVKJSA-N 0 0 260.337 3.005 40 0 CGABRN C[C@@H]1Sc2sc(=O)sc2SC(C)(C)C1=O ZINC000000066388 391905299 /nfs/dbraw/zinc/90/52/99/391905299.db2.gz WFQCCVCOFCCMMN-BYPYZUCNSA-N 0 0 278.445 3.104 40 0 CGABRN CC(=O)N1c2ccccc2N(C(C)=O)c2ccccc21 ZINC000000123844 391905813 /nfs/dbraw/zinc/90/58/13/391905813.db2.gz NUYDXPBWWDXILJ-UHFFFAOYSA-N 0 0 266.300 3.369 40 0 CGABRN Nc1ccc(C(=O)N2CCc3ccccc32)c(Cl)c1 ZINC000020220943 391940086 /nfs/dbraw/zinc/94/00/86/391940086.db2.gz ODURXNCRAAQYGC-UHFFFAOYSA-N 0 0 272.735 3.125 40 0 CGABRN CC1=C[C@@H](C)[C@@]2(CO)CO[C@@H](c3ccco3)[C@@H]1[C@@H]2C ZINC000038545589 391982260 /nfs/dbraw/zinc/98/22/60/391982260.db2.gz CHMSWZYUZCXZFL-ZLTXHLNPSA-N 0 0 262.349 3.178 40 0 CGABRN Cc1cc(N)cc(C)c1NC(=O)c1ccc(F)cc1 ZINC000045888818 391988748 /nfs/dbraw/zinc/98/87/48/391988748.db2.gz VVASPRLXTWUJSI-UHFFFAOYSA-N 0 0 258.296 3.277 40 0 CGABRN Clc1nc(-c2ccc(Cl)cc2)n(-c2ncccn2)n1 ZINC000022125993 391943791 /nfs/dbraw/zinc/94/37/91/391943791.db2.gz SDZMHRQVERLWEF-UHFFFAOYSA-N 0 0 292.129 3.031 40 0 CGABRN CCCOc1ccc2ccccc2c1C[NH2+]CCC(=O)[O-] ZINC000062718172 392133163 /nfs/dbraw/zinc/13/31/63/392133163.db2.gz FDPUJLDSWOJPAA-UHFFFAOYSA-N 0 0 287.359 3.193 40 0 CGABRN Nc1ccc([C@@H]2CCCN2C(=O)OCc2ccccc2)cn1 ZINC000072212358 392197714 /nfs/dbraw/zinc/19/77/14/392197714.db2.gz PLUXKPFHGWZMIT-HNNXBMFYSA-N 0 0 297.358 3.138 40 0 CGABRN CC(=O)N1CCC[C@@H]1c1ccc(N(C(C)C)C(C)C)nc1 ZINC000072212950 392198719 /nfs/dbraw/zinc/19/87/19/392198719.db2.gz SPKYARYKRSZLEV-MRXNPFEDSA-N 0 0 289.423 3.388 40 0 CGABRN Cc1cc([C@H]2CCCCN2C(=O)c2ccccc2)cnc1N ZINC000072218477 392200705 /nfs/dbraw/zinc/20/07/05/392200705.db2.gz MVBJDMJNBGYVCS-MRXNPFEDSA-N 0 0 295.386 3.340 40 0 CGABRN Cc1cc(C(=O)c2ccccc2)cnc1NC(C)C ZINC000072221963 392201641 /nfs/dbraw/zinc/20/16/41/392201641.db2.gz LCDRZBNQNADFTG-UHFFFAOYSA-N 0 0 254.333 3.441 40 0 CGABRN CC(C)(C)COc1cccc(-c2cnc(CN)o2)c1 ZINC000072220120 392201852 /nfs/dbraw/zinc/20/18/52/392201852.db2.gz ULRGHLVVQNCXPC-UHFFFAOYSA-N 0 0 260.337 3.225 40 0 CGABRN Cc1cnccc1C(=O)CCCCNC(=O)OC(C)(C)C ZINC000072221402 392202030 /nfs/dbraw/zinc/20/20/30/392202030.db2.gz KKRGTPYHWFGDDC-UHFFFAOYSA-N 0 0 292.379 3.268 40 0 CGABRN Cc1cc(N2CCCCC2)ncc1[C@@H](O)c1ccccc1 ZINC000072223502 392203348 /nfs/dbraw/zinc/20/33/48/392203348.db2.gz DCKLULAKTFFFOE-SFHVURJKSA-N 0 0 282.387 3.462 40 0 CGABRN CSc1cc(C)c(CNC(=O)OC(C)(C)C)cn1 ZINC000072223026 392203369 /nfs/dbraw/zinc/20/33/69/392203369.db2.gz LVRZRGGJDSVOTQ-UHFFFAOYSA-N 0 0 268.382 3.137 40 0 CGABRN Cc1nc(SC2CCCCC2)ccc1CCO ZINC000072224893 392204401 /nfs/dbraw/zinc/20/44/01/392204401.db2.gz QSMJNRXJJLVJTG-UHFFFAOYSA-N 0 0 251.395 3.350 40 0 CGABRN CCO[C@H]1CC2(CCN(C(C)=O)CC2)c2ccc(C)cc21 ZINC000096079420 392245604 /nfs/dbraw/zinc/24/56/04/392245604.db2.gz AOGDBBQZDRSYCP-KRWDZBQOSA-N 0 0 287.403 3.356 40 0 CGABRN CC(C)(C)c1c[nH]c([C@@H]2COCCN2C2CCCCC2)n1 ZINC000096296212 392246504 /nfs/dbraw/zinc/24/65/04/392246504.db2.gz KOZPBEUUMZFAJS-AWEZNQCLSA-N 0 0 291.439 3.413 40 0 biogenic,in-vitro CGABRN O=C(Nc1cn2ccccc2n1)OCc1ccccc1 ZINC000096509818 392257605 /nfs/dbraw/zinc/25/76/05/392257605.db2.gz VZJPLCWKBBBUPH-UHFFFAOYSA-N 0 0 267.288 3.083 40 0 CGABRN C[C@H]1CC[C@@H]1COc1ncccc1Br ZINC000096526352 392259272 /nfs/dbraw/zinc/25/92/72/392259272.db2.gz WZKGSWNTCWCIQB-DTWKUNHWSA-N 0 0 256.143 3.269 40 0 CGABRN NN[C@H](c1ccc(Cl)c(Cl)c1)C(F)(F)F ZINC000161798955 392586486 /nfs/dbraw/zinc/58/64/86/392586486.db2.gz GXVPXTFUTHWGIS-SSDOTTSWSA-N 0 0 259.058 3.060 40 0 CGABRN Cc1cc(Nc2c(Cl)cccc2Cl)nc(N)n1 ZINC000156481408 392547528 /nfs/dbraw/zinc/54/75/28/392547528.db2.gz WRICQJAIEIFFSD-UHFFFAOYSA-N 0 0 269.135 3.418 40 0 CGABRN O=C(CCc1cccs1)c1ccc2c(c1)OCO2 ZINC000199737558 392979424 /nfs/dbraw/zinc/97/94/24/392979424.db2.gz UPAHBVLGNFILMB-UHFFFAOYSA-N 0 0 260.314 3.292 40 0 CGABRN O=C(CCc1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000199737051 392979511 /nfs/dbraw/zinc/97/95/11/392979511.db2.gz IAVFEYTXYINUEP-UHFFFAOYSA-N 0 0 272.275 3.370 40 0 CGABRN CCOC(=O)c1cc2nc(C)c(C)nc2cc1Cl ZINC000225732234 393013355 /nfs/dbraw/zinc/01/33/55/393013355.db2.gz ZKLIPRRQTJKQEQ-UHFFFAOYSA-N 0 0 264.712 3.077 40 0 CGABRN C[N@@H+]1CCC[C@@H]1c1ccnc(-c2cccc(C(=O)[O-])c2)c1 ZINC000257314257 393135797 /nfs/dbraw/zinc/13/57/97/393135797.db2.gz UWBDOHVUGSJCRJ-MRXNPFEDSA-N 0 0 282.343 3.214 40 0 CGABRN CC(C)n1cnc(C(=O)NCC2CCCCCC2)c1 ZINC000452791050 394120920 /nfs/dbraw/zinc/12/09/20/394120920.db2.gz JFDXLFRIOOBQHE-UHFFFAOYSA-N 0 0 263.385 3.164 40 0 CGABRN Cc1ccc([C@H](O)Cn2cnc3ccccc32)cc1 ZINC000044181660 397618085 /nfs/dbraw/zinc/61/80/85/397618085.db2.gz DQGBRZAUEDMBCE-MRXNPFEDSA-N 0 0 252.317 3.078 40 0 CGABRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C(C)(C)C ZINC000072208954 397639953 /nfs/dbraw/zinc/63/99/53/397639953.db2.gz KICWTQXQUVRNOY-JTQLQIEISA-N 0 0 257.374 3.151 40 0 CGABRN Cc1ccc2cc3c(nc2c1)OC(=O)N(C1CC1)C3 ZINC000019234301 292385029 /nfs/dbraw/zinc/38/50/29/292385029.db2.gz JQGHEWLBMUXVAT-UHFFFAOYSA-N 0 0 254.289 3.020 40 0 CGABRN COc1cccc(C(=O)NCc2ccc(C)cc2C)c1 ZINC000071861426 165071925 /nfs/dbraw/zinc/07/19/25/165071925.db2.gz RICOTFFUMRWRBQ-UHFFFAOYSA-N 0 0 269.344 3.242 40 0 CGABRN CCCCCOC(=O)[C@@H](O)[C@@](C)(Cl)c1ccccc1 ZINC000001734192 169752367 /nfs/dbraw/zinc/75/23/67/169752367.db2.gz APTXYUWRKRIEDP-HIFRSBDPSA-N 0 0 284.783 3.235 40 0 CGABRN Cc1ccc2c(c1)s/c(=N/C(=O)/C=C/c1ccco1)n2C ZINC000003175608 169864961 /nfs/dbraw/zinc/86/49/61/169864961.db2.gz AXUXBQBZMYHIOR-JNKFDQBJSA-N 0 0 298.367 3.282 40 0 CGABRN O=C(CSc1nc[nH]n1)c1ccc(-c2ccccc2)cc1 ZINC000003243868 169871098 /nfs/dbraw/zinc/87/10/98/169871098.db2.gz FKZTXXPKNZWHDH-UHFFFAOYSA-N 0 0 295.367 3.447 40 0 CGABRN CCCCOP(=O)(N1C[C@@H]1CC)N1C[C@@H]1CC ZINC000004720858 170004949 /nfs/dbraw/zinc/00/49/49/170004949.db2.gz LCDPDAJURNHMSG-RQRWYUMJSA-N 0 0 260.318 3.100 40 0 CGABRN S=C(Nc1ccccc1)N[C@@H]1C[C@@H]2C=C[C@H]1CC2 ZINC000004823353 170023722 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