smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCc1c[nH]c2ccc(OS(=O)(=O)[O-])cc12 ZINC000002569829 169811122 /nfs/dbraw/zinc/81/11/22/169811122.db2.gz JFWYSGGSCOOBGK-UHFFFAOYSA-N 0 0 256.283 0.851 40 0 in-vitro CCABRN Cc1noc([C@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)n1 ZINC000096041077 185069424 /nfs/dbraw/zinc/06/94/24/185069424.db2.gz XIXWMGUIIQKPJQ-OPRDCNLKSA-N 0 0 287.341 0.632 40 0 CCABRN O=C(NCCO)c1ccn(-c2ccc3ccccn32)n1 ZINC000096038043 185069518 /nfs/dbraw/zinc/06/95/18/185069518.db2.gz TYQMGQJXLMEDFF-UHFFFAOYSA-N 0 0 270.292 0.847 40 0 CCABRN COCC(=O)N1C[C@H]2CN(C(=O)c3cscn3)C[C@H]2C1 ZINC000096053958 185076058 /nfs/dbraw/zinc/07/60/58/185076058.db2.gz SABTYSWVNMJHMB-AOOOYVTPSA-N 0 0 295.364 0.320 40 0 CCABRN COCC(=O)N1CCCn2nnc(COCC3CC3)c2C1 ZINC000096058857 185078608 /nfs/dbraw/zinc/07/86/08/185078608.db2.gz CTXSQOSMRKHFGM-UHFFFAOYSA-N 0 0 294.355 0.583 40 0 CCABRN CCOC[C@@H]1CN(S(=O)(=O)CC)Cc2nn(C)cc21 ZINC000096060408 185081320 /nfs/dbraw/zinc/08/13/20/185081320.db2.gz HHULIYSBTSDKCQ-JTQLQIEISA-N 0 0 287.385 0.706 40 0 CCABRN COC[C@H]1CN(S(C)(=O)=O)Cc2ncn(CC3CC3)c21 ZINC000096060297 185081852 /nfs/dbraw/zinc/08/18/52/185081852.db2.gz YJHCDPOQIZOGRJ-LLVKDONJSA-N 0 0 299.396 0.798 40 0 CCABRN O=C(c1cccnc1)N1CCC2(CC1)CNC(=O)CO2 ZINC000096062130 185082927 /nfs/dbraw/zinc/08/29/27/185082927.db2.gz PQFYVDVFXBNREE-UHFFFAOYSA-N 0 0 275.308 0.203 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(C(=O)N(C)C)CC2 ZINC000096087601 185093467 /nfs/dbraw/zinc/09/34/67/185093467.db2.gz QHZXJRGXWBDXLJ-VIFPVBQESA-N 0 0 255.318 0.038 40 0 CCABRN CC(=O)N1CCC2(CO[C@H](COCC(=O)N(C)C)C2)CC1 ZINC000096105957 185098430 /nfs/dbraw/zinc/09/84/30/185098430.db2.gz XSBQOJQMTVHCGV-ZDUSSCGKSA-N 0 0 298.383 0.509 40 0 CCABRN CC(=O)N1CCC2(CO[C@@H](COCC(=O)N(C)C)C2)CC1 ZINC000096105956 185098706 /nfs/dbraw/zinc/09/87/06/185098706.db2.gz XSBQOJQMTVHCGV-CYBMUJFWSA-N 0 0 298.383 0.509 40 0 CCABRN CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)NC1CC1 ZINC000096113065 185101376 /nfs/dbraw/zinc/10/13/76/185101376.db2.gz QKCCVADNPSADGI-JTQLQIEISA-N 0 0 253.346 0.254 40 0 biogenic,in-vitro CCABRN CN(C)C(=O)[C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1 ZINC000096066075 349616869 /nfs/dbraw/zinc/61/68/69/349616869.db2.gz OQOALPBKHNJQOC-QJPTWQEYSA-N 0 0 276.340 0.549 40 0 CCABRN COC[C@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 ZINC000217941497 293277858 /nfs/dbraw/zinc/27/78/58/293277858.db2.gz YHKOFIGEFXGTQS-APPZFPTMSA-N 0 0 251.373 0.502 40 0 CCABRN NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1 ZINC000000119540 347939740 /nfs/dbraw/zinc/93/97/40/347939740.db2.gz DGZUOZYUUABWGX-UHFFFAOYSA-N 0 0 277.305 0.981 40 0 CCABRN O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H](O)CO ZINC000001601533 347957822 /nfs/dbraw/zinc/95/78/22/347957822.db2.gz CJBXEOMUTIFZMI-ZXCPCRMDSA-N 0 0 255.701 0.823 40 0 CCABRN COC(OC)[C@@]1(CCc2ccccc2)NC(=O)NC1=O ZINC000001690531 347960809 /nfs/dbraw/zinc/96/08/09/347960809.db2.gz YIZCBUNMCOAVPD-AWEZNQCLSA-N 0 0 278.308 0.816 40 0 CCABRN Cc1cccc(NC(=O)C[C@H]([NH2+]CCO)C(=O)[O-])c1 ZINC000002697456 347970448 /nfs/dbraw/zinc/97/04/48/347970448.db2.gz ZQKQLLOWSGCRPO-NSHDSACASA-N 0 0 266.297 0.359 40 0 CCABRN CCn1cc(C(=O)Nc2cn(C)nc2C(=O)NC)cn1 ZINC000002804966 347973164 /nfs/dbraw/zinc/97/31/64/347973164.db2.gz FUCAKEADJFBUNR-UHFFFAOYSA-N 0 0 276.300 0.248 40 0 CCABRN O=C(OCc1ccccc1)N1C[C@@H](O)C[C@H]1CO ZINC000000404087 347946615 /nfs/dbraw/zinc/94/66/15/347946615.db2.gz WDEQGLDWZMIMJM-RYUDHWBXSA-N 0 0 251.282 0.751 40 0 CCABRN NC(=O)C1CCN(Cc2nnnn2C2CCCCC2)CC1 ZINC000000413517 347946671 /nfs/dbraw/zinc/94/66/71/347946671.db2.gz XHWZALBPCGMABY-UHFFFAOYSA-N 0 0 292.387 0.876 40 0 CCABRN Cc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1 ZINC000000558152 347950343 /nfs/dbraw/zinc/95/03/43/347950343.db2.gz UZVSWHBVSSJQSW-UHFFFAOYSA-N 0 0 276.325 0.645 40 0 CCABRN Cn1nnc(NC(=S)NC(=O)c2ccccc2F)n1 ZINC000000558168 347950369 /nfs/dbraw/zinc/95/03/69/347950369.db2.gz DGJGFMSRKRANRD-UHFFFAOYSA-N 0 0 280.288 0.476 40 0 CCABRN CS(=O)(=O)N(CC(N)=O)c1ccccc1Cl ZINC000000857865 347951322 /nfs/dbraw/zinc/95/13/22/347951322.db2.gz SPWJMKOJDQIXTB-UHFFFAOYSA-N 0 0 262.718 0.591 40 0 CCABRN O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1 ZINC000003601806 347985247 /nfs/dbraw/zinc/98/52/47/347985247.db2.gz DBZMAKNIJBUOLD-GFCCVEGCSA-N 0 0 274.320 0.898 40 0 CCABRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F ZINC000003783669 347985470 /nfs/dbraw/zinc/98/54/70/347985470.db2.gz KBEMFSMODRNJHE-JFWOZONXSA-N 0 0 253.237 0.026 40 0 in-man CCABRN CCOC(=O)c1ccc(NC(=O)C(=O)NCCCO)cc1 ZINC000004122344 347989081 /nfs/dbraw/zinc/98/90/81/347989081.db2.gz ZYEQIIDGXBVGDB-UHFFFAOYSA-N 0 0 294.307 0.300 40 0 CCABRN COCCn1nnnc1SCC(=O)N1CCCCC1 ZINC000004399839 347994484 /nfs/dbraw/zinc/99/44/84/347994484.db2.gz QTMPDSSJPQEBQO-UHFFFAOYSA-N 0 0 285.373 0.424 40 0 CCABRN CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 ZINC000004539692 347996750 /nfs/dbraw/zinc/99/67/50/347996750.db2.gz NPNBRDAWKZSZPO-AQWCXSTCSA-N 0 0 287.312 0.129 40 0 CCABRN CC(C)c1cc(=O)[nH]c(N2CCN(C=O)CC2)n1 ZINC000008018489 348009360 /nfs/dbraw/zinc/00/93/60/348009360.db2.gz DHUDPEBAXDIMOU-UHFFFAOYSA-N 0 0 250.302 0.172 40 0 CCABRN CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)CC)C1 ZINC000010302453 348014572 /nfs/dbraw/zinc/01/45/72/348014572.db2.gz UTZOROHGNPGDSR-NSHDSACASA-N 0 0 276.402 0.917 40 0 CCABRN NC(N)=NNS(=O)(=O)c1ccc2ccccc2c1 ZINC000013808173 348030066 /nfs/dbraw/zinc/03/00/66/348030066.db2.gz BFYLWDPWHMQUOI-UHFFFAOYSA-N 0 0 264.310 0.516 40 0 CCABRN CCOCc1cncc2c1CCN(C(=O)CNC(C)=O)C2 ZINC000253493568 352536683 /nfs/dbraw/zinc/53/66/83/352536683.db2.gz UPNSCZQMUDGAFY-UHFFFAOYSA-N 0 0 291.351 0.639 40 0 CCABRN CN(CC1(C)COC1)C(=O)C[C@@H]1SC2=NCCN2C1=O ZINC000019655592 348066654 /nfs/dbraw/zinc/06/66/54/348066654.db2.gz GDDQTKFUVHNTRB-VIFPVBQESA-N 0 0 297.380 0.185 40 0 CCABRN CCc1ncc(CN2CCO[C@](C)(C(=O)N(C)C)C2)cn1 ZINC000019746895 348069291 /nfs/dbraw/zinc/06/92/91/348069291.db2.gz SZOVHNRGDHZMMQ-HNNXBMFYSA-N 0 0 292.383 0.718 40 0 CCABRN COC[C@@H](C)NC(=O)Cc1c(C)nc(C)[nH]c1=O ZINC000019937521 348074222 /nfs/dbraw/zinc/07/42/22/348074222.db2.gz FGNKWSLUIQMPGN-SSDOTTSWSA-N 0 0 253.302 0.080 40 0 CCABRN CCNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O ZINC000019946395 348074777 /nfs/dbraw/zinc/07/47/77/348074777.db2.gz IHSJVWAQYYENRR-UHFFFAOYSA-N 0 0 270.354 0.897 40 0 CCABRN COC(=O)[C@@H](C)n1cnnc1S[C@@H](C)C(=O)OC ZINC000016322486 348045335 /nfs/dbraw/zinc/04/53/35/348045335.db2.gz NEFVUMRZJGBMDO-RQJHMYQMSA-N 0 0 273.314 0.666 40 0 CCABRN C[C@H](NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])c1ccccc1 ZINC000016737536 348050217 /nfs/dbraw/zinc/05/02/17/348050217.db2.gz QLNSYTMSXJSFRR-CMPLNLGQSA-N 0 0 280.324 0.289 40 0 CCABRN OC[C@H]1O[C@H](n2cnc3c2ncnc3Cl)C[C@@H]1O ZINC000017013428 348051791 /nfs/dbraw/zinc/05/17/91/348051791.db2.gz PGEULCIODBNODW-XVMARJQXSA-N 0 0 270.676 0.120 40 0 CCABRN O=C(NCc1ccco1)[C@@H]1CC(=O)Nc2ncnn21 ZINC000016990094 348051803 /nfs/dbraw/zinc/05/18/03/348051803.db2.gz ZAHGNPHQROSPHL-QMMMGPOBSA-N 0 0 261.241 0.071 40 0 CCABRN CC(=O)Nc1ncc(CCC2OCCO2)c(=O)[nH]1 ZINC000017039420 348052551 /nfs/dbraw/zinc/05/25/51/348052551.db2.gz UIKIAGRHYLZBMQ-UHFFFAOYSA-N 0 0 253.258 0.446 40 0 CCABRN Cc1cc(C)n2nc(C(=O)N[C@@H](C)Cn3cccn3)nc2n1 ZINC000019117314 348058297 /nfs/dbraw/zinc/05/82/97/348058297.db2.gz GEJJSAANYYBEJZ-JTQLQIEISA-N 0 0 299.338 0.756 40 0 CCABRN CC(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000030751240 348120369 /nfs/dbraw/zinc/12/03/69/348120369.db2.gz BXRMBDMBFZGOLY-LBPRGKRZSA-N 0 0 298.364 0.738 40 0 CCABRN CC(C)(C)c1cc(=O)[nH]c(N2CCN(CCO)CC2)n1 ZINC000022225434 348081504 /nfs/dbraw/zinc/08/15/04/348081504.db2.gz FNRBQRDSPVWKOH-UHFFFAOYSA-N 0 0 280.372 0.182 40 0 CCABRN Cc1cc(=O)[nH]c(Sc2nc(C)cc(=O)[nH]2)n1 ZINC000027027631 348096436 /nfs/dbraw/zinc/09/64/36/348096436.db2.gz WZYFAQPAVKHFOL-UHFFFAOYSA-N 0 0 250.283 0.621 40 0 CCABRN CC(=O)c1cccc(N(CC(N)=O)S(C)(=O)=O)c1 ZINC000033668970 348147450 /nfs/dbraw/zinc/14/74/50/348147450.db2.gz HVCVZEPRPAJFQX-UHFFFAOYSA-N 0 0 270.310 0.141 40 0 CCABRN CC(C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)[P@@](=O)([O-])O ZINC000031961047 348129716 /nfs/dbraw/zinc/12/97/16/348129716.db2.gz HUHDULZLKAWOOG-VXNVDRBHSA-N 0 0 250.235 0.014 40 0 CCABRN COc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1OC ZINC000038200981 348227328 /nfs/dbraw/zinc/22/73/28/348227328.db2.gz WYGROJMZRDTENS-SECBINFHSA-N 0 0 274.280 0.880 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1cc(F)ccc1C ZINC000042646100 348287827 /nfs/dbraw/zinc/28/78/27/348287827.db2.gz BLXRGSHHVHTDQQ-JTQLQIEISA-N 0 0 268.288 0.960 40 0 CCABRN c1cnc(N2CCOC[C@@H](Cc3ccncn3)C2)nc1 ZINC000072381063 348922599 /nfs/dbraw/zinc/92/25/99/348922599.db2.gz LDRFUDZDRGBQLU-LBPRGKRZSA-N 0 0 271.324 0.962 40 0 CCABRN O=C(c1cc2ccccc2oc1=O)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162356 349025491 /nfs/dbraw/zinc/02/54/91/349025491.db2.gz KBJUQXMJBJEHCZ-MWLCHTKSSA-N 0 0 285.255 0.933 40 0 CCABRN CON(C)C(=O)[C@@H](CO)NC(=O)OCc1ccccc1 ZINC000083291147 349304583 /nfs/dbraw/zinc/30/45/83/349304583.db2.gz BNUXNPKLXGBSNW-LLVKDONJSA-N 0 0 282.296 0.294 40 0 CCABRN CN(C)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000255189185 352542010 /nfs/dbraw/zinc/54/20/10/352542010.db2.gz OHIHREMSIVRXAM-UHFFFAOYSA-N 0 0 270.354 0.774 40 0 CCABRN Cn1cccc1C(=O)N[C@@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12 ZINC000107204365 186162970 /nfs/dbraw/zinc/16/29/70/186162970.db2.gz CDCLHSSHRZHGCA-CKYFFXLPSA-N 0 0 292.339 0.065 40 0 CCABRN COCCN1CCO[C@H]2CCN(C(=O)c3ccco3)C[C@@H]21 ZINC000108531174 186221836 /nfs/dbraw/zinc/22/18/36/186221836.db2.gz WKHRNWXJAGMOEB-STQMWFEESA-N 0 0 294.351 0.841 40 0 CCABRN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC=O ZINC000217399926 351947519 /nfs/dbraw/zinc/94/75/19/351947519.db2.gz XCXKQTUYOLKSPR-JTQLQIEISA-N 0 0 271.342 0.106 40 0 CCABRN O=CN(CCc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000217393066 351947887 /nfs/dbraw/zinc/94/78/87/351947887.db2.gz WKJMBRLDOKNTFN-ZDUSSCGKSA-N 0 0 267.350 0.875 40 0 CCABRN CCNC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 ZINC000212689161 351930507 /nfs/dbraw/zinc/93/05/07/351930507.db2.gz CGEXPPNPVQAKPF-UHFFFAOYSA-N 0 0 292.383 0.763 40 0 CCABRN CS(=O)(=O)c1ncc2c(n1)C[C@@H](C(F)F)CC2=O ZINC000217650125 351949048 /nfs/dbraw/zinc/94/90/48/351949048.db2.gz JYBXSONXUBDTGA-RXMQYKEDSA-N 0 0 276.264 0.890 40 0 CCABRN CCOC(=O)[C@@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217976521 351952713 /nfs/dbraw/zinc/95/27/13/351952713.db2.gz FIJBHZUPZXYPKD-ZYHUDNBSSA-N 0 0 269.322 0.493 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(CO)CO ZINC000218397998 351958402 /nfs/dbraw/zinc/95/84/02/351958402.db2.gz IXDBZKXKJCINBU-WDEREUQCSA-N 0 0 274.313 0.307 40 0 CCABRN Cc1nc(SCCNC(=O)c2coc(C)n2)n[nH]1 ZINC000225890382 352017287 /nfs/dbraw/zinc/01/72/87/352017287.db2.gz WUYIAFOQMUNXEN-UHFFFAOYSA-N 0 0 267.314 0.932 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)C2CC=CC2)Cc2ccnn21 ZINC000247967029 352427786 /nfs/dbraw/zinc/42/77/86/352427786.db2.gz SOXQXNJVJRSQHA-LBPRGKRZSA-N 0 0 274.324 0.479 40 0 CCABRN O=S1(=O)C[C@@H]2N[C@H](C(Cl)(Cl)Cl)O[C@H]2C1 ZINC000256028103 352546679 /nfs/dbraw/zinc/54/66/79/352546679.db2.gz TWKZIEQBCVJTGH-YUPRTTJUSA-N 0 0 280.560 0.468 40 0 CCABRN CNC(=O)[C@H]1CN(c2cnccn2)CCN1C(C)C ZINC000257330442 352552830 /nfs/dbraw/zinc/55/28/30/352552830.db2.gz XOLNUNPBNMAGFA-LLVKDONJSA-N 0 0 263.345 0.122 40 0 CCABRN COCc1n[nH]c([C@@H]2CCCCN2CCn2cncn2)n1 ZINC000329830607 354262692 /nfs/dbraw/zinc/26/26/92/354262692.db2.gz JVAXCFZODWVGAW-NSHDSACASA-N 0 0 291.359 0.770 40 0 CCABRN COC(=O)C[C@@H]1CCC2(OCCO2)[C@]1(C)C(=O)OC ZINC000005809882 291114814 /nfs/dbraw/zinc/11/48/14/291114814.db2.gz PHRYXGMMIMYDCT-CABZTGNLSA-N 0 0 272.297 0.882 40 0 CCABRN CNc1cc(-c2ccncc2)nc(NCCCO)n1 ZINC000328966924 202133042 /nfs/dbraw/zinc/13/30/42/202133042.db2.gz COUWQUASQZOFSV-UHFFFAOYSA-N 0 0 259.313 0.218 40 0 CCABRN COCC(=O)NC[C@@H]1CCC2(CN(C(=O)C(C)C)C2)OC1 ZINC000575403171 359042741 /nfs/dbraw/zinc/04/27/41/359042741.db2.gz FAUBCKXRTPTYCM-LBPRGKRZSA-N 0 0 298.383 0.413 40 0 CCABRN CCOCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 ZINC000575406646 359043910 /nfs/dbraw/zinc/04/39/10/359043910.db2.gz QCIVSQBVBXCZOU-GFCCVEGCSA-N 0 0 292.339 0.082 40 0 CCABRN CO[C@H]1CCCN(C(=O)c2cc(C)on2)[C@H]1CCC(N)=O ZINC000585279480 359259248 /nfs/dbraw/zinc/25/92/48/359259248.db2.gz ZPGUGYOGHJWDEK-RYUDHWBXSA-N 0 0 295.339 0.868 40 0 CCABRN CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O ZINC000585278921 359259367 /nfs/dbraw/zinc/25/93/67/359259367.db2.gz IYEKEHNWUVYIAZ-NCVFOZAUSA-N 0 0 288.347 0.783 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)CC2CC2)Cc2ccnn21 ZINC000585095150 359247579 /nfs/dbraw/zinc/24/75/79/359247579.db2.gz FWWTYKRAZAUNRW-LBPRGKRZSA-N 0 0 276.340 0.703 40 0 CCABRN COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@@H]2C ZINC000585097270 359248043 /nfs/dbraw/zinc/24/80/43/359248043.db2.gz JNKWAXHSOBNBDQ-SECBINFHSA-N 0 0 262.317 0.724 40 0 CCABRN CC(C)N1C[C@]2(CC1=O)COCCN(c1cnccn1)C2 ZINC000585104815 359248806 /nfs/dbraw/zinc/24/88/06/359248806.db2.gz ULHFIIRSDVFIKI-OAHLLOKOSA-N 0 0 290.367 0.940 40 0 CCABRN CCN1CCc2oc(C(=O)N[C@H](C)COC)nc2C1 ZINC000585112579 359250552 /nfs/dbraw/zinc/25/05/52/359250552.db2.gz RLAFNPRPYGYBPX-SECBINFHSA-N 0 0 267.329 0.817 40 0 CCABRN CN1Cc2ccnn2[C@H](CCNS(=O)(=O)C2CC2)C1 ZINC000585112172 359250755 /nfs/dbraw/zinc/25/07/55/359250755.db2.gz KIEOMLGYWPFQBX-LLVKDONJSA-N 0 0 284.385 0.342 40 0 CCABRN CCCSC1=NC(=O)C2=c3ccccc3=N[C@@H](C)N2N1 ZINC000588228222 359318985 /nfs/dbraw/zinc/31/89/85/359318985.db2.gz IGRPZHHGQCBZTP-SECBINFHSA-N 0 0 288.376 0.620 40 0 CCABRN Cc1n[nH]cc1C(=O)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585288660 359261815 /nfs/dbraw/zinc/26/18/15/359261815.db2.gz HAWZHNULYZDIML-CYBMUJFWSA-N 0 0 263.297 0.682 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)/C=C/c2cnn(C)c2)[C@H]1O ZINC000585289867 359262137 /nfs/dbraw/zinc/26/21/37/359262137.db2.gz LMECBOVMFWBKOI-SZXPGBEWSA-N 0 0 265.313 0.088 40 0 CCABRN C[C@H]1[C@H](N2CN=C(NS(C)(=O)=O)NC2)CCC[C@@H]1C ZINC000040387224 291307030 /nfs/dbraw/zinc/30/70/30/291307030.db2.gz OZPLGMFKXGJMJB-HBNTYKKESA-N 0 0 288.417 0.537 40 0 CCABRN CCOC(=O)N1CCN[C@H]1S[C@@H]1CCS(=O)(=O)C1 ZINC000217357420 189708966 /nfs/dbraw/zinc/70/89/66/189708966.db2.gz CKROPFULTNULOB-RKDXNWHRSA-N 0 0 294.398 0.252 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)COC ZINC000218088327 189713282 /nfs/dbraw/zinc/71/32/82/189713282.db2.gz UXERZTVVPOBAJZ-RDBSUJKOSA-N 0 0 299.392 0.940 40 0 CCABRN O=C([C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2)N1CCOCC1 ZINC000005351994 296087987 /nfs/dbraw/zinc/08/79/87/296087987.db2.gz DWLRZISKCWYDBW-QGKZMRNZSA-N 0 0 251.282 0.043 40 0 CCABRN O=S1(=O)C[C@@H]2N[C@H](C(Cl)(Cl)Cl)O[C@@H]2C1 ZINC000222249676 189730117 /nfs/dbraw/zinc/73/01/17/189730117.db2.gz TWKZIEQBCVJTGH-LMVFSUKVSA-N 0 0 280.560 0.468 40 0 CCABRN COC[C@@H](C)NC(=O)c1cc(N2CCOCC2)on1 ZINC000224081680 189741177 /nfs/dbraw/zinc/74/11/77/189741177.db2.gz KLHUMLNRIQVSKZ-SECBINFHSA-N 0 0 269.301 0.276 40 0 CCABRN CCOC(=O)c1cnc(NC(=S)NC)nc1C ZINC000225195246 189744864 /nfs/dbraw/zinc/74/48/64/189744864.db2.gz NUIZZIOCELXYHM-UHFFFAOYSA-N 0 0 254.315 0.878 40 0 CCABRN CN1C(=O)CCC[C@@H]2CN(C(=O)c3cccnn3)CC[C@H]21 ZINC000257209933 190012678 /nfs/dbraw/zinc/01/26/78/190012678.db2.gz BSLXYACUNQWZDX-DGCLKSJQSA-N 0 0 288.351 0.950 40 0 CCABRN O=C(c1cnccn1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257213456 190012953 /nfs/dbraw/zinc/01/29/53/190012953.db2.gz CHRAATSACIVFGW-LLVKDONJSA-N 0 0 259.269 0.413 40 0 CCABRN COc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1F ZINC000257219233 190013715 /nfs/dbraw/zinc/01/37/15/190013715.db2.gz DGCLUPMLJXLWOV-NQBHXWOUSA-N 0 0 283.299 0.838 40 0 CCABRN O=C(c1ccon1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257232518 190017289 /nfs/dbraw/zinc/01/72/89/190017289.db2.gz GLFIQQSQSMSOQZ-JQWIXIFHSA-N 0 0 252.270 0.431 40 0 CCABRN CO[C@H]1CN(C(=O)CCn2ccc(C)n2)C[C@@]12CCCO2 ZINC000257217985 190014123 /nfs/dbraw/zinc/01/41/23/190014123.db2.gz DBKPIDHNMJOEFB-ZFWWWQNUSA-N 0 0 293.367 0.988 40 0 CCABRN O=C(c1cnc(C2CC2)nc1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257220569 190014597 /nfs/dbraw/zinc/01/45/97/190014597.db2.gz DLGDBOUCKDNHEA-WFASDCNBSA-N 0 0 289.335 0.720 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccccn2)CCN1C(C)C ZINC000257220426 190014847 /nfs/dbraw/zinc/01/48/47/190014847.db2.gz DKUXVCCBDCSDTR-CYBMUJFWSA-N 0 0 290.367 0.362 40 0 CCABRN O[C@H]1CCCOC12CCN(Cc1c[nH]cn1)CC2 ZINC000257235379 190017305 /nfs/dbraw/zinc/01/73/05/190017305.db2.gz GXOXKUMDCDGZSW-LBPRGKRZSA-N 0 0 251.330 0.916 40 0 CCABRN O=C(Cn1cccn1)N1CCO[C@H](c2ccncc2)C1 ZINC000257244301 190019266 /nfs/dbraw/zinc/01/92/66/190019266.db2.gz IKSMFKNCRPVDSP-ZDUSSCGKSA-N 0 0 272.308 0.878 40 0 CCABRN CC(C)c1noc(CCC(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)n1 ZINC000257248590 190020001 /nfs/dbraw/zinc/02/00/01/190020001.db2.gz JEIFDOHZHJMGSQ-GIPNMCIBSA-N 0 0 297.355 0.468 40 0 CCABRN Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cn1 ZINC000257250513 190020175 /nfs/dbraw/zinc/02/01/75/190020175.db2.gz JMVQYOURIZTMHX-JHJVBQTASA-N 0 0 264.325 0.784 40 0 CCABRN CC(=O)N1CCN[C@H](C(=O)NCCc2ccccc2)C1 ZINC000257258890 190021485 /nfs/dbraw/zinc/02/14/85/190021485.db2.gz KVXODZADNQDSGM-AWEZNQCLSA-N 0 0 275.352 0.166 40 0 CCABRN Cc1nccn1CC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257259053 190021499 /nfs/dbraw/zinc/02/14/99/190021499.db2.gz KWQLIEQXDAHOQW-JSGCOSHPSA-N 0 0 279.340 0.334 40 0 CCABRN CN(C(=O)Cn1cnc2ccccc21)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257257935 190021663 /nfs/dbraw/zinc/02/16/63/190021663.db2.gz KRRUPEWOJREZSW-UMVBOHGHSA-N 0 0 289.335 0.379 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2cccnc2)[C@H]1O ZINC000257261198 190022405 /nfs/dbraw/zinc/02/24/05/190022405.db2.gz LGDCYMHTJUORBC-IJLUTSLNSA-N 0 0 250.298 0.740 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)CCc2cnn(C)c2C)[C@H]1O ZINC000257278734 190025411 /nfs/dbraw/zinc/02/54/11/190025411.db2.gz ODLFYZMRWDFHPO-UMVBOHGHSA-N 0 0 295.383 0.706 40 0 CCABRN O=C(CC1CC1)N1CC[C@](O)(CN2CCOCC2)C1 ZINC000257277753 190025671 /nfs/dbraw/zinc/02/56/71/190025671.db2.gz NZFKSEFBVFGJDC-AWEZNQCLSA-N 0 0 268.357 0.082 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2cc(C)on2)CCN(C(C)=O)C1 ZINC000257288833 190027280 /nfs/dbraw/zinc/02/72/80/190027280.db2.gz PVWZVEFNCIPCLY-GFCCVEGCSA-N 0 0 294.355 0.009 40 0 CCABRN Cc1ccc(=O)n(CC(=O)N2CC[C@@H](c3cc[nH]n3)C2)n1 ZINC000257287053 190027375 /nfs/dbraw/zinc/02/73/75/190027375.db2.gz POHXQQVPZXHYTL-LLVKDONJSA-N 0 0 287.323 0.291 40 0 CCABRN O=c1cc(CC[C@@H]2CN(Cc3cc[nH]n3)CCO2)nc[nH]1 ZINC000257313260 190031614 /nfs/dbraw/zinc/03/16/14/190031614.db2.gz UROOBSKEQKVLBK-CYBMUJFWSA-N 0 0 289.339 0.739 40 0 CCABRN CNc1nccnc1[C@@H]1CN(C(=O)c2cc[nH]n2)CCO1 ZINC000257297502 190029778 /nfs/dbraw/zinc/02/97/78/190029778.db2.gz RHNDCBBASQTLPZ-JTQLQIEISA-N 0 0 288.311 0.455 40 0 CCABRN CCCS(=O)(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257309323 190030943 /nfs/dbraw/zinc/03/09/43/190030943.db2.gz UAMJLKPRHFKRTN-SNVBAGLBSA-N 0 0 259.331 0.523 40 0 CCABRN O=S(=O)(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1ccccc1F ZINC000257318815 190033168 /nfs/dbraw/zinc/03/31/68/190033168.db2.gz VPMVXMCWFYDELO-CKYFFXLPSA-N 0 0 289.328 0.378 40 0 CCABRN Cc1noc(C)c1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257327991 190034989 /nfs/dbraw/zinc/03/49/89/190034989.db2.gz XDRXRLYGIYHNLK-JSGCOSHPSA-N 0 0 280.324 0.586 40 0 CCABRN CS(=O)(=O)N1CCC[C@H]1c1cncc(-c2cc[nH]n2)n1 ZINC000257343391 190037515 /nfs/dbraw/zinc/03/75/15/190037515.db2.gz ZSUZIOVBUUJYEK-LBPRGKRZSA-N 0 0 293.352 0.963 40 0 CCABRN CC(=O)N1CCO[C@@](C)(C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000257337940 190036101 /nfs/dbraw/zinc/03/61/01/190036101.db2.gz YVCBMBYLSHMKBM-CQSZACIVSA-N 0 0 294.355 0.613 40 0 CCABRN O=S1(=O)c2ccc(Cl)nc2N[C@H]2CCN1C2 ZINC000261507218 190040352 /nfs/dbraw/zinc/04/03/52/190040352.db2.gz GNBUBEZHUOBLQY-LURJTMIESA-N 0 0 259.718 0.924 40 0 CCABRN CCN(CC)C(=S)N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O ZINC000017021564 284569268 /nfs/dbraw/zinc/56/92/68/284569268.db2.gz LQCZYEOAWBXANS-JXUBOQSCSA-N 0 0 282.365 0.776 40 0 CCABRN O=C(c1cnccn1)N1CCOC[C@H](Cc2cnccn2)C1 ZINC000257262746 296290879 /nfs/dbraw/zinc/29/08/79/296290879.db2.gz LMRGBSAOGHGIOB-GFCCVEGCSA-N 0 0 299.334 0.598 40 0 CCABRN Cc1cnc(N2CC[C@@]3(CCCN3S(C)(=O)=O)C2)nc1 ZINC000096203057 256822460 /nfs/dbraw/zinc/82/24/60/256822460.db2.gz CVVSGIMNHYEZKS-ZDUSSCGKSA-N 0 0 296.396 0.789 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@@H]21 ZINC000096249508 256834300 /nfs/dbraw/zinc/83/43/00/256834300.db2.gz NGTBVCONFQYKHK-STQMWFEESA-N 0 0 292.339 0.262 40 0 CCABRN Nc1ccc2c(c1)C1(NC(=O)NC1=O)c1cc(N)ccc1-2 ZINC000001674730 388754399 /nfs/dbraw/zinc/75/43/99/388754399.db2.gz JLWZBDIIPJEVSN-UHFFFAOYSA-N 0 0 280.287 0.914 40 0 CCABRN O=C(CN1CC(=O)NC1=O)Nc1nc2c(s1)CCCC2 ZINC000019015066 388792317 /nfs/dbraw/zinc/79/23/17/388792317.db2.gz CMQQAIRZUAEVDY-UHFFFAOYSA-N 0 0 294.336 0.512 40 0 CCABRN CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@H]2[C@H](O)CO)O1 ZINC000004829156 388760095 /nfs/dbraw/zinc/76/00/95/388760095.db2.gz UISOMPJTKIBFPF-DOLQZWNJSA-N 0 0 262.302 0.011 40 0 CCABRN CCOC(=O)[C@@H](CC)C1(CC)C(=O)NC(=O)NC1=O ZINC000005599216 388763455 /nfs/dbraw/zinc/76/34/55/388763455.db2.gz VYXWLHFPMWRMKP-SSDOTTSWSA-N 0 0 270.285 0.338 40 0 CCABRN Cc1nn(CCC(N)=O)c(=O)c2cc3sccc3n21 ZINC000012115251 388778932 /nfs/dbraw/zinc/77/89/32/388778932.db2.gz DGIULBJREWRJRJ-UHFFFAOYSA-N 0 0 276.321 0.895 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(N)=O ZINC000026744211 388823280 /nfs/dbraw/zinc/82/32/80/388823280.db2.gz RWBSMUWADZQLGU-UHFFFAOYSA-N 0 0 298.364 0.969 40 0 CCABRN COc1ccccc1[C@H]1CN(S(C)(=O)=O)CCN1C ZINC000036132224 388840091 /nfs/dbraw/zinc/84/00/91/388840091.db2.gz HZBQZLSRESGDNW-GFCCVEGCSA-N 0 0 284.381 0.943 40 0 CCABRN CCOc1ccncc1S(=O)(=O)N1CCNCC1 ZINC000072210658 388960845 /nfs/dbraw/zinc/96/08/45/388960845.db2.gz OTKNUAWZXVOHQW-UHFFFAOYSA-N 0 0 271.342 0.074 40 0 CCABRN CNc1nccnc1[C@H]1CCCN1S(C)(=O)=O ZINC000072381701 388961635 /nfs/dbraw/zinc/96/16/35/388961635.db2.gz FBCLSOLLIKYCGC-MRVPVSSYSA-N 0 0 256.331 0.615 40 0 CCABRN COCCNC(=O)[C@H]1CCCN(c2cccnn2)C1 ZINC000072381152 388961682 /nfs/dbraw/zinc/96/16/82/388961682.db2.gz SYDQUKQTDDISMF-NSHDSACASA-N 0 0 264.329 0.456 40 0 CCABRN CCc1nc2nnc3c(ccn(CCOC)c3=O)n2n1 ZINC000072466674 388964270 /nfs/dbraw/zinc/96/42/70/388964270.db2.gz MKEKDKYIOOFGBJ-UHFFFAOYSA-N 0 0 274.284 0.043 40 0 CCABRN Cc1nn(C)c(CO)c1I ZINC000087493513 389010596 /nfs/dbraw/zinc/01/05/96/389010596.db2.gz FBUYLCVUXNTMHH-UHFFFAOYSA-N 0 0 252.055 0.825 40 0 CCABRN CCS(=O)(=O)N1CCC2(CCCC(=O)N2C)CC1 ZINC000096158593 389046161 /nfs/dbraw/zinc/04/61/61/389046161.db2.gz ITPYOIRNWLYONH-UHFFFAOYSA-N 0 0 274.386 0.813 40 0 CCABRN COC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2cnccn2)O1 ZINC000096186026 389048115 /nfs/dbraw/zinc/04/81/15/389048115.db2.gz YCAABKFOIXORNU-DRZSPHRISA-N 0 0 277.324 0.885 40 0 CCABRN CNC(=O)c1cnc2n1CCN(C(=O)NC(C)C)C2 ZINC000096198639 389050271 /nfs/dbraw/zinc/05/02/71/389050271.db2.gz DVTUKJHYQPGRCN-UHFFFAOYSA-N 0 0 265.317 0.176 40 0 CCABRN COC[C@@H]1CN(C(=O)c2ccnnc2)Cc2c1cnn2C ZINC000096197895 389050608 /nfs/dbraw/zinc/05/06/08/389050608.db2.gz KOAISWSKSIMBOC-NSHDSACASA-N 0 0 287.323 0.596 40 0 CCABRN Cc1ccc(N2CC3(C2)CCN(S(C)(=O)=O)C3)nn1 ZINC000096202610 389051424 /nfs/dbraw/zinc/05/14/24/389051424.db2.gz YIYSYYPTIQEUIR-UHFFFAOYSA-N 0 0 282.369 0.257 40 0 CCABRN COC[C@H]1COCCC12CCN(S(C)(=O)=O)CC2 ZINC000096207286 389052689 /nfs/dbraw/zinc/05/26/89/389052689.db2.gz UVXLKDWYEIEMFM-NSHDSACASA-N 0 0 277.386 0.711 40 0 CCABRN Cc1nnc([C@H]2CO[C@@H]3CN(c4ncccn4)C[C@H]23)o1 ZINC000096216036 389052755 /nfs/dbraw/zinc/05/27/55/389052755.db2.gz BCKIYBLJCZWTPW-OUAUKWLOSA-N 0 0 273.296 0.787 40 0 CCABRN CN1CCO[C@]2(C1)COCCN(C(=O)c1cccnc1)C2 ZINC000096228930 389054449 /nfs/dbraw/zinc/05/44/49/389054449.db2.gz ADGNRRMZJAXDGL-HNNXBMFYSA-N 0 0 291.351 0.255 40 0 CCABRN CC(C)CN1C[C@@H]2CN(C(=O)NC3CC3)C[C@@H]2C1=O ZINC000096245265 389056082 /nfs/dbraw/zinc/05/60/82/389056082.db2.gz TWTSVTJBLOPILH-PWSUYJOCSA-N 0 0 265.357 0.905 40 0 CCABRN COc1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 ZINC000096255587 389057282 /nfs/dbraw/zinc/05/72/82/389057282.db2.gz QEGXDSUMKPWYGW-GFCCVEGCSA-N 0 0 277.324 0.591 40 0 CCABRN C[C@@H](O)[C@](Cl)(Br)S(C)(=O)=O ZINC000096519793 389063361 /nfs/dbraw/zinc/06/33/61/389063361.db2.gz XOYSGRBZJBUIOS-QWWZWVQMSA-N 0 0 251.529 0.699 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(C)cc1 ZINC000096521981 389063881 /nfs/dbraw/zinc/06/38/81/389063881.db2.gz BOEIQCJTIXXYQZ-NEPJUHHUSA-N 0 0 258.339 0.824 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(C)c1 ZINC000096522022 389064012 /nfs/dbraw/zinc/06/40/12/389064012.db2.gz WKMFYSIPUSQETD-NWDGAFQWSA-N 0 0 258.339 0.824 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(OC)cc1 ZINC000096522046 389064065 /nfs/dbraw/zinc/06/40/65/389064065.db2.gz RCDPSHRAFSNHIO-NWDGAFQWSA-N 0 0 274.338 0.524 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccccc1C ZINC000096522007 389064096 /nfs/dbraw/zinc/06/40/96/389064096.db2.gz DZTVACCYARMRTN-NWDGAFQWSA-N 0 0 258.339 0.824 40 0 CCABRN COC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000242548216 389201861 /nfs/dbraw/zinc/20/18/61/389201861.db2.gz LDGJLRPBPJMXAJ-UTUOFQBUSA-N 0 0 255.339 0.541 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1([NH3+])C(=O)[O-] ZINC000242390243 389202212 /nfs/dbraw/zinc/20/22/12/389202212.db2.gz AGHDKOQXGORWCF-CKYFFXLPSA-N 0 0 269.322 0.369 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)COC ZINC000242701938 389202608 /nfs/dbraw/zinc/20/26/08/389202608.db2.gz WTTSKPVGLLSZHS-YNEHKIRRSA-N 0 0 269.366 0.931 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242648524 389203067 /nfs/dbraw/zinc/20/30/67/389203067.db2.gz QXZYBMOFXWTNRG-UMNHJUIQSA-N 0 0 287.312 0.366 40 0 CCABRN O=C([O-])C[NH+]1CCC(c2ccnc3ccnn32)CC1 ZINC000257322660 389269879 /nfs/dbraw/zinc/26/98/79/389269879.db2.gz WGXCDSXHUAODNX-UHFFFAOYSA-N 0 0 260.297 0.993 40 0 CCABRN CCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC)cc1 ZINC000408598294 389375235 /nfs/dbraw/zinc/37/52/35/389375235.db2.gz YVHXSNPIZWWXGN-SECBINFHSA-N 0 0 286.353 0.498 40 0 CCABRN O=CN1N=C(c2ccncc2)C[C@]1(O)C(F)(F)F ZINC000408737623 389375638 /nfs/dbraw/zinc/37/56/38/389375638.db2.gz FBLXIFXIOHZAOC-VIFPVBQESA-N 0 0 259.187 0.899 40 0 CCABRN CCNS(=O)(=O)c1ccc(OCC(=O)OCC)cc1 ZINC000409119889 389377279 /nfs/dbraw/zinc/37/72/79/389377279.db2.gz RJCBHTDOOIOMLW-UHFFFAOYSA-N 0 0 287.337 0.927 40 0 CCABRN Cc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1C ZINC000000558146 169667922 /nfs/dbraw/zinc/66/79/22/169667922.db2.gz UPXORLIRXPZENW-UHFFFAOYSA-N 0 0 290.352 0.954 40 0 CCABRN CC(C)C(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(C(C)C)C2)C1 ZINC000514288574 390465858 /nfs/dbraw/zinc/46/58/58/390465858.db2.gz CUNYIDRBLHFTAL-UONOGXRCSA-N 0 0 295.427 0.383 40 0 biogenic,in-vitro CCABRN CC(C)C[C@H](C(=O)[O-])[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000578778017 390902222 /nfs/dbraw/zinc/90/22/22/390902222.db2.gz DKXUHAKLESONHY-LLVKDONJSA-N 0 0 292.401 0.453 40 0 CCABRN O=S1(=O)C[C@H]2NC(C(Cl)(Cl)Cl)N[C@@H]2C1 ZINC000019331001 304796529 /nfs/dbraw/zinc/79/65/29/304796529.db2.gz FFZJHLUDZSHHEC-QWWZWVQMSA-N 0 0 279.576 0.041 40 0 CCABRN COc1ccccc1[C@@H]1CN(S(C)(=O)=O)CCN1C ZINC000169853011 397418939 /nfs/dbraw/zinc/41/89/39/397418939.db2.gz HZBQZLSRESGDNW-LBPRGKRZSA-N 0 0 284.381 0.943 40 0 CCABRN Cc1ccc(N2C(=O)[C@H]3[C@H](CN4CCCN34)C2=O)cc1 ZINC000245377159 292128711 /nfs/dbraw/zinc/12/87/11/292128711.db2.gz HQEMJOVVALKYFM-QWHCGFSZSA-N 0 0 271.320 0.789 40 0 CCABRN COCC(=O)N1C[C@@H]2C[C@H]1C(=O)N(C)c1ccccc1O2 ZINC000096111718 292178593 /nfs/dbraw/zinc/17/85/93/292178593.db2.gz NJGDFJDVZFQLEM-JQWIXIFHSA-N 0 0 290.319 0.658 40 0 biogenic,in-vitro CCABRN CCOCC(=O)N1CCOC[C@@H]1c1cc(=O)[nH]c(C)n1 ZINC000257218102 286022778 /nfs/dbraw/zinc/02/27/78/286022778.db2.gz DBXCTUNMAVIQNU-LLVKDONJSA-N 0 0 281.312 0.427 40 0 CCABRN CO[C@H]1CN(C(=O)c2cccnn2)C[C@@]12CCCO2 ZINC000257246894 286072550 /nfs/dbraw/zinc/07/25/50/286072550.db2.gz IWJFIUWHRKWDLQ-AAEUAGOBSA-N 0 0 263.297 0.497 40 0 CCABRN CCOC[C@]1(C(N)=S)C[C@H]1S(=O)(=O)CC ZINC000217972737 286181158 /nfs/dbraw/zinc/18/11/58/286181158.db2.gz HJTWZFHWVCPBOC-VXNVDRBHSA-N 0 0 251.373 0.502 40 0 CCABRN CCO[C@@H](C)c1nccn1CCNS(C)(=O)=O ZINC000124116675 286193484 /nfs/dbraw/zinc/19/34/84/286193484.db2.gz BDIBHOHVWCSYBA-VIFPVBQESA-N 0 0 261.347 0.530 40 0 CCABRN CCO[C@@H]1COC2(C1)CCN(S(=O)(=O)N(C)C)CC2 ZINC000096106579 286216990 /nfs/dbraw/zinc/21/69/90/286216990.db2.gz VRMGUPFIHUZXSP-NSHDSACASA-N 0 0 292.401 0.453 40 0 CCABRN COc1ncnc2c1CCN(C(=O)C1CCOCC1)CC2 ZINC000096058754 286576529 /nfs/dbraw/zinc/57/65/29/286576529.db2.gz LLWUCHDENBDXQL-UHFFFAOYSA-N 0 0 291.351 0.839 40 0 CCABRN CCOC(=O)[C@H](NC(C)=O)[C@@H](O)c1ccc(N)cc1 ZINC000003040526 169850895 /nfs/dbraw/zinc/85/08/95/169850895.db2.gz KMYPFHODRWOLOI-NEPJUHHUSA-N 0 0 266.297 0.370 40 0 CCABRN COC(=O)OC[C@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@H]12 ZINC000004913599 170040782 /nfs/dbraw/zinc/04/07/82/170040782.db2.gz QFQUWWYVQFCMNQ-JWXFUTCRSA-N 0 0 292.196 0.181 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)cc2)C1=O ZINC000005006450 170054167 /nfs/dbraw/zinc/05/41/67/170054167.db2.gz CWPSDWMWZYKAEL-YRNVUSSQSA-N 0 0 290.275 0.761 40 0 CCABRN CCC[NH2+][C@H](CC(=O)Nc1cccnc1)C(=O)[O-] ZINC000005258833 170080426 /nfs/dbraw/zinc/08/04/26/170080426.db2.gz UUYLKEREVPZAPT-SNVBAGLBSA-N 0 0 251.286 0.863 40 0 CCABRN C[C@@H](O)C[NH2+][C@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-] ZINC000005257882 170080566 /nfs/dbraw/zinc/08/05/66/170080566.db2.gz PRQGGXQGNROMAO-LDYMZIIASA-N 0 0 282.296 0.144 40 0 CCABRN Cc1c(NS(C)(=O)=O)cccc1NS(C)(=O)=O ZINC000006270004 170187253 /nfs/dbraw/zinc/18/72/53/170187253.db2.gz VEGYFCRVQJFOEI-UHFFFAOYSA-N 0 0 278.355 0.738 40 0 CCABRN CCCCC(=O)NC(=S)Nc1nnn(CC)n1 ZINC000006273185 170187601 /nfs/dbraw/zinc/18/76/01/170187601.db2.gz NVSYRAANZJNUNE-UHFFFAOYSA-N 0 0 256.335 0.696 40 0 CCABRN COc1ccccc1CNC(=O)C(=O)N1CCCC1 ZINC000006453200 170202379 /nfs/dbraw/zinc/20/23/79/170202379.db2.gz XILWLVSVXDJEFC-UHFFFAOYSA-N 0 0 262.309 0.934 40 0 CCABRN O=C(CN1C(=O)CSC1=O)NCc1ccco1 ZINC000008391210 170334549 /nfs/dbraw/zinc/33/45/49/170334549.db2.gz QXHQSWBJQPBWSV-UHFFFAOYSA-N 0 0 254.267 0.591 40 0 CCABRN C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@@H](O)[C@@H](C)O ZINC000031165618 171632639 /nfs/dbraw/zinc/63/26/39/171632639.db2.gz WEDIEMBZPFJDNC-SYYKNNODSA-N 0 0 298.335 0.868 40 0 biogenic,in-vitro CCABRN CCOC(=O)CC(=O)CS(=O)(=O)c1ccccc1 ZINC000034161421 171833154 /nfs/dbraw/zinc/83/31/54/171833154.db2.gz UWOYQILWJSNYPM-UHFFFAOYSA-N 0 0 270.306 0.983 40 0 CCABRN COc1cc2[nH]cc(C(=O)NCCO)c(=O)c2cc1OC ZINC000035289321 172106062 /nfs/dbraw/zinc/10/60/62/172106062.db2.gz UDRRGPNVVHLLSV-UHFFFAOYSA-N 0 0 292.291 0.267 40 0 CCABRN CCCCCN1CN=C(NS(=O)(=O)C(C)C)NC1 ZINC000040387296 174251878 /nfs/dbraw/zinc/25/18/78/174251878.db2.gz WAFGBKFYJDWUPI-UHFFFAOYSA-N 0 0 276.406 0.681 40 0 CCABRN CC(C)S(=O)(=O)NC1=NCN(C(C)(C)C)CN1 ZINC000040387302 174251991 /nfs/dbraw/zinc/25/19/91/174251991.db2.gz MOTOKKGGEQWWBI-UHFFFAOYSA-N 0 0 262.379 0.289 40 0 CCABRN COc1ccc(N2C[C@H](C(N)=O)CC2=O)c(OC)c1 ZINC000045952911 175388674 /nfs/dbraw/zinc/38/86/74/175388674.db2.gz DWVXPWUIVPUUKB-MRVPVSSYSA-N 0 0 264.281 0.542 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2ccncc2)C[C@@H](O)[C@H]1O)C1CC1 ZINC000072321614 176368881 /nfs/dbraw/zinc/36/88/81/176368881.db2.gz LTRYZXWAAZKCSH-FDYHWXHSSA-N 0 0 262.309 0.186 40 0 biogenic,in-vitro CCABRN Cc1nccn1-c1cncc([C@H]2CCCN2CC(N)=O)n1 ZINC000072355653 176375178 /nfs/dbraw/zinc/37/51/78/176375178.db2.gz FXGIBKKVPITJBP-GFCCVEGCSA-N 0 0 286.339 0.593 40 0 CCABRN CN(C)c1nccc(C2CCN(CC(N)=O)CC2)n1 ZINC000072363770 176378493 /nfs/dbraw/zinc/37/84/93/176378493.db2.gz HEKANPZSOHETPR-UHFFFAOYSA-N 0 0 263.345 0.207 40 0 CCABRN Cc1cc(=O)[nH]c(C2CCN(C(=O)c3cnccn3)CC2)n1 ZINC000072363960 176378631 /nfs/dbraw/zinc/37/86/31/176378631.db2.gz DSXPHVJEKZPHCH-UHFFFAOYSA-N 0 0 299.334 0.888 40 0 CCABRN COc1ccccc1[C@H]1CN(C(C)=O)CCN1CC(N)=O ZINC000072366600 176382040 /nfs/dbraw/zinc/38/20/40/176382040.db2.gz QHZJZUVIZPWFSJ-CYBMUJFWSA-N 0 0 291.351 0.386 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)cn1 ZINC000072368529 176383590 /nfs/dbraw/zinc/38/35/90/176383590.db2.gz MZLSKFDXHJBGFM-LBPRGKRZSA-N 0 0 290.367 0.895 40 0 CCABRN Cc1cnc(CCNC(=O)[C@@]2(C)CN(C)CCO2)s1 ZINC000072378288 176386194 /nfs/dbraw/zinc/38/61/94/176386194.db2.gz WXAIRYBLGLZJAW-CYBMUJFWSA-N 0 0 283.397 0.831 40 0 CCABRN Cc1ccc(CC(=O)N2CCO[C@](C)(C(N)=O)C2)s1 ZINC000072379644 176386733 /nfs/dbraw/zinc/38/67/33/176386733.db2.gz FVFSCAHSTIWJRG-ZDUSSCGKSA-N 0 0 282.365 0.702 40 0 CCABRN O=C(c1cnco1)N1CCOC[C@H](Cc2cnccn2)C1 ZINC000072386329 176391458 /nfs/dbraw/zinc/39/14/58/176391458.db2.gz VPFFOECSMKKTCU-LLVKDONJSA-N 0 0 288.307 0.796 40 0 CCABRN NC(=O)c1c[nH]nc1[C@@H]1CCCN1C(=O)c1cscn1 ZINC000072388659 176393491 /nfs/dbraw/zinc/39/34/91/176393491.db2.gz ZEELUYVHWWCJPM-VIFPVBQESA-N 0 0 291.336 0.942 40 0 CCABRN O=C(CCN1C(=O)C=CC1=O)NCCNc1ccccc1 ZINC000077291809 177249834 /nfs/dbraw/zinc/24/98/34/177249834.db2.gz BLRBNDGSBGQTPF-UHFFFAOYSA-N 0 0 287.319 0.530 40 0 in-vitro CCABRN COc1cc(C[NH2+]CCCC(=O)[O-])ccc1OCC(N)=O ZINC000062717916 262301930 /nfs/dbraw/zinc/30/19/30/262301930.db2.gz QMUKYHAGPSLWFA-UHFFFAOYSA-N 0 0 296.323 0.514 40 0 CCABRN CNC(=O)N1C[C@@H]2CCN(C(C)C)C(=O)[C@]2(F)C1 ZINC000096261737 265349564 /nfs/dbraw/zinc/34/95/64/265349564.db2.gz ZMRNKUWQMFYXGW-CABZTGNLSA-N 0 0 257.309 0.607 40 0 CCABRN c1cnc(N2CCO[C@H]3CN(Cc4cccnc4)C[C@H]32)nc1 ZINC000063527434 275073635 /nfs/dbraw/zinc/07/36/35/275073635.db2.gz BUEVDTPCRWHTFW-CABCVRRESA-N 0 0 297.362 0.961 40 0 CCABRN CCOC(=O)c1nc2c(C)nc(N(C)C)nc2n(C)c1=O ZINC000001556784 276303801 /nfs/dbraw/zinc/30/38/01/276303801.db2.gz DKBVGXUEANIIGJ-UHFFFAOYSA-N 0 0 291.311 0.275 40 0 CCABRN CC(=O)N1CC[NH+]([C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000011823869 278044011 /nfs/dbraw/zinc/04/40/11/278044011.db2.gz QFLKXCWZTJGQKV-ZDUSSCGKSA-N 0 0 262.309 0.976 40 0 CCABRN CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)[S@@]1=O ZINC000005602244 278086650 /nfs/dbraw/zinc/08/66/50/278086650.db2.gz ZRMMEMKMDKEFLL-ZUOKHONESA-N 0 0 293.348 0.877 40 0 CCABRN CC(=O)OC[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O ZINC000104281511 278220237 /nfs/dbraw/zinc/22/02/37/278220237.db2.gz DOCCMIOGWPGCIS-YTWAJWBKSA-N 0 0 256.254 0.433 40 0 CCABRN CC(C)(C)OC(=O)N1CC2(C1)CC(=O)CC(=O)N2 ZINC000095937424 278379907 /nfs/dbraw/zinc/37/99/07/278379907.db2.gz NTNPOQXSCYQLOP-UHFFFAOYSA-N 0 0 254.286 0.455 40 0 CCABRN C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000245226899 279178945 /nfs/dbraw/zinc/17/89/45/279178945.db2.gz RJUXDYWRNZACOM-APYUEPQZSA-N 0 0 285.299 0.882 40 0 CCABRN Cc1cnc(C(=O)N2CCO[C@@H](c3cccc(N)n3)C2)cn1 ZINC000257280022 292874702 /nfs/dbraw/zinc/87/47/02/292874702.db2.gz OJDOHSHOUQEWDE-CYBMUJFWSA-N 0 0 299.334 0.976 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218012228 295550544 /nfs/dbraw/zinc/55/05/44/295550544.db2.gz FNZBPKREVZGARW-HOSYDEDBSA-N 0 0 269.322 0.227 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1cncnc1 ZINC000257320794 302330043 /nfs/dbraw/zinc/33/00/43/302330043.db2.gz VYSBBYUGSBEEHW-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN Cc1nc([C@H]2COCCN2C(=O)c2ccon2)cc(=O)[nH]1 ZINC000257283456 302612691 /nfs/dbraw/zinc/61/26/91/302612691.db2.gz OYKINXBVCJTKGU-LLVKDONJSA-N 0 0 290.279 0.692 40 0 CCABRN Cc1nc([C@@H]2CCCCN2S(C)(=O)=O)cc(=O)[nH]1 ZINC000072381686 302627067 /nfs/dbraw/zinc/62/70/67/302627067.db2.gz NWRUVTHSZNMGTA-JTQLQIEISA-N 0 0 271.342 0.565 40 0 CCABRN C[NH2+]CCCNCc1cccc(OC)c1OCC(=O)[O-] ZINC000062718549 327915662 /nfs/dbraw/zinc/91/56/62/327915662.db2.gz DVDBEKPMOFJJLV-UHFFFAOYSA-N 0 0 282.340 0.858 40 0 CCABRN CC(=O)N1CC2(C1)OCC[C@@H]2CCNc1ncc(C)cn1 ZINC000585103333 545102542 /nfs/dbraw/zinc/10/25/42/545102542.db2.gz UQBMSOYBAFWJJP-ZDUSSCGKSA-N 0 0 290.367 1.224 40 0 CCABRN Cc1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1N ZINC000217416818 567168228 /nfs/dbraw/zinc/16/82/28/567168228.db2.gz SPERGAAPXBAMAQ-QWRGUYRKSA-N 0 0 256.327 0.147 40 0 CCABRN CNS(=O)(=O)c1ccc2nc3n(c(=O)c2c1)CCC3 ZINC000256052416 581893662 /nfs/dbraw/zinc/89/36/62/581893662.db2.gz NEGTXJDDICXDOS-UHFFFAOYSA-N 0 0 279.321 0.251 40 0 CCABRN Nc1c(Br)cccc1S(N)(=O)=O ZINC000082312650 177956546 /nfs/dbraw/zinc/95/65/46/177956546.db2.gz BVUHMJUCTZMRIC-UHFFFAOYSA-N 0 0 251.105 0.679 40 0 CCABRN CCOC(=O)C(=O)CN1C(=O)c2ccccc2C1=O ZINC000095774426 185027947 /nfs/dbraw/zinc/02/79/47/185027947.db2.gz BZXPCRFWORVORB-UHFFFAOYSA-N 0 0 261.233 0.415 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1 ZINC000096058216 185078440 /nfs/dbraw/zinc/07/84/40/185078440.db2.gz ZTVVMSVEQQSCRB-YNEHKIRRSA-N 0 0 278.356 0.146 40 0 CCABRN CN(C)Cc1cn2c(n1)CN(C(=O)[C@H]1CCCO1)CC2 ZINC000096067954 185084988 /nfs/dbraw/zinc/08/49/88/185084988.db2.gz BRNLVTAKZWQABA-GFCCVEGCSA-N 0 0 278.356 0.466 40 0 CCABRN COCC[C@@H]1CO[C@@]2(CCN(C(=O)Cn3cccn3)C2)C1 ZINC000096072113 185088658 /nfs/dbraw/zinc/08/86/58/185088658.db2.gz KCJZIZWVACPOOC-ZFWWWQNUSA-N 0 0 293.367 0.927 40 0 CCABRN COCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2 ZINC000096084334 185093191 /nfs/dbraw/zinc/09/31/91/185093191.db2.gz XNOIWPFSCRALRO-UHFFFAOYSA-N 0 0 288.311 0.261 40 0 CCABRN CC[C@H](C)NC(=O)N1Cc2[nH]nc(COCCO)c2C1 ZINC000096094733 185096364 /nfs/dbraw/zinc/09/63/64/185096364.db2.gz HHTOERCHZIUQPI-VIFPVBQESA-N 0 0 282.344 0.742 40 0 CCABRN Cc1cc(C)n(CC(=O)NCC(C)C)c(=O)c1N ZINC000095097757 349590554 /nfs/dbraw/zinc/59/05/54/349590554.db2.gz MTGLLWDZLALIBA-UHFFFAOYSA-N 0 0 251.330 0.820 40 0 CCABRN OCCN1CCO[C@@]2(CCCN(c3cnccn3)C2)C1 ZINC000096226800 349618054 /nfs/dbraw/zinc/61/80/54/349618054.db2.gz GCBRDQIWKSQZKB-AWEZNQCLSA-N 0 0 278.356 0.140 40 0 CCABRN CN(C)C(=O)[C@H]1CCCN1[C@H](C[NH3+])C(F)(F)F ZINC000108276873 349742962 /nfs/dbraw/zinc/74/29/62/349742962.db2.gz IQSAMYDCVKCCPV-HTQZYQBOSA-N 0 0 253.268 0.429 40 0 CCABRN Cc1cc(O)cc(=O)n1CC(=O)Nc1ccccn1 ZINC000176689614 231782641 /nfs/dbraw/zinc/78/26/41/231782641.db2.gz SPQOMCGWMHMZJM-UHFFFAOYSA-N 0 0 259.265 0.896 40 0 CCABRN CC(=O)Oc1cc2nc[nH]c(=O)c2cc1OC(C)=O ZINC000117741684 349888906 /nfs/dbraw/zinc/88/89/06/349888906.db2.gz BOGKBLCFWWOPSU-UHFFFAOYSA-N 0 0 262.221 0.774 40 0 CCABRN O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc2nsnc2c1 ZINC000085469350 179074407 /nfs/dbraw/zinc/07/44/07/179074407.db2.gz FDQCDTIGICATLB-KBVBSXBZSA-N 0 0 293.348 0.553 40 0 CCABRN CCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccccc1 ZINC000001561862 347956420 /nfs/dbraw/zinc/95/64/20/347956420.db2.gz SGLBFMMJGKAWGH-VXGBXAGGSA-N 0 0 251.282 0.788 40 0 CCABRN CCOC(=O)[C@H]1CC1(C(=O)OCC)C(=O)OCC ZINC000001563672 347956431 /nfs/dbraw/zinc/95/64/31/347956431.db2.gz ZQGANJPKLOBZQD-MRVPVSSYSA-N 0 0 258.270 0.682 40 0 CCABRN S=C(C(=S)N1CCOCC1)N1CCOCC1 ZINC000001594115 347958091 /nfs/dbraw/zinc/95/80/91/347958091.db2.gz BKRHRKDKEDOAFE-UHFFFAOYSA-N 0 0 260.384 0.306 40 0 CCABRN COC(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1 ZINC000001615716 347958823 /nfs/dbraw/zinc/95/88/23/347958823.db2.gz MCDYZLDVCBRFNY-UHFFFAOYSA-N 0 0 260.249 0.372 40 0 CCABRN COCCNC(=O)CCN1C(=O)c2ccccc2C1=O ZINC000001777576 347962418 /nfs/dbraw/zinc/96/24/18/347962418.db2.gz XIFUWUVJJRKAAS-UHFFFAOYSA-N 0 0 276.292 0.435 40 0 CCABRN Cc1ccn([C@@H](C)C(=O)Nc2cnn(C)c2C(N)=O)n1 ZINC000002778516 347972303 /nfs/dbraw/zinc/97/23/03/347972303.db2.gz HYSZFDFNIJYQKW-QMMMGPOBSA-N 0 0 276.300 0.224 40 0 CCABRN CCCn1nnnc1NC(=S)NC(=O)c1ccco1 ZINC000000569497 347950683 /nfs/dbraw/zinc/95/06/83/347950683.db2.gz REDGNIHRBZHCRF-UHFFFAOYSA-N 0 0 280.313 0.803 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C(=O)O1 ZINC000003847786 347986572 /nfs/dbraw/zinc/98/65/72/347986572.db2.gz IGAFYSCVQKXTIR-UHFFFAOYSA-N 0 0 278.260 0.793 40 0 CCABRN COCC[NH2+][C@@H](CC(=O)Nc1ccccc1)C(=O)[O-] ZINC000004192654 347990050 /nfs/dbraw/zinc/99/00/50/347990050.db2.gz YBQDBVMOLCHYKI-NSHDSACASA-N 0 0 266.297 0.704 40 0 CCABRN CC(=O)c1ccc(N[C@@H]2C[C@@H](O)[C@H](O)CO2)cc1 ZINC000004478338 347995661 /nfs/dbraw/zinc/99/56/61/347995661.db2.gz SQBWBPBOWMPMLI-UPJWGTAASA-N 0 0 251.282 0.769 40 0 CCABRN CCN(CC)C(=S)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000005217338 348001781 /nfs/dbraw/zinc/00/17/81/348001781.db2.gz LQCZYEOAWBXANS-YNFQOJQRSA-N 0 0 282.365 0.776 40 0 CCABRN CNC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000006300251 348004786 /nfs/dbraw/zinc/00/47/86/348004786.db2.gz AOTMODJCOMTQJO-JTQLQIEISA-N 0 0 270.354 0.896 40 0 CCABRN COc1ccccc1O[C@H](C)C(=O)N1CCN(C=O)CC1 ZINC000008480006 348012999 /nfs/dbraw/zinc/01/29/99/348012999.db2.gz QWUJGWJOYTVNPZ-GFCCVEGCSA-N 0 0 292.335 0.763 40 0 CCABRN CCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000013284673 348026669 /nfs/dbraw/zinc/02/66/69/348026669.db2.gz FHCCQKMWHDJGIG-UHFFFAOYSA-N 0 0 250.302 0.313 40 0 CCABRN CN(C)S(=O)(=O)N1CCO[C@@H](c2ccccn2)C1 ZINC000019695459 348067343 /nfs/dbraw/zinc/06/73/43/348067343.db2.gz ZELUVTZWALWMBF-LLVKDONJSA-N 0 0 271.342 0.261 40 0 CCABRN O[C@@H](CN1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000019785015 348070029 /nfs/dbraw/zinc/07/00/29/348070029.db2.gz KQLFMJGLIOYGBR-LBPRGKRZSA-N 0 0 265.309 0.823 40 0 CCABRN CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000013995569 348031318 /nfs/dbraw/zinc/03/13/18/348031318.db2.gz ACMDGSPYWCWTNH-SSDOTTSWSA-N 0 0 270.310 0.704 40 0 CCABRN CCOC(=O)c1cnc(N2CCN(C=O)CC2)nc1C ZINC000014607454 348036913 /nfs/dbraw/zinc/03/69/13/348036913.db2.gz YDRMHJBAXJSCTP-UHFFFAOYSA-N 0 0 278.312 0.240 40 0 CCABRN O=CN[C@@H]1CCCc2nc(N3CCOCC3)ncc21 ZINC000019292467 348058930 /nfs/dbraw/zinc/05/89/30/348058930.db2.gz PITJZZDCOGSOEN-LLVKDONJSA-N 0 0 262.313 0.437 40 0 CCABRN O=C(CCOc1cccc(F)c1)N[C@@H]1CCCNC1=O ZINC000019294258 348060074 /nfs/dbraw/zinc/06/00/74/348060074.db2.gz FMBOVQCXTKVRLX-GFCCVEGCSA-N 0 0 280.299 0.989 40 0 CCABRN O=C(Cn1cnnn1)Nc1cc(Cl)ccc1O ZINC000028226159 348105555 /nfs/dbraw/zinc/10/55/55/348105555.db2.gz GDUWKPWGFRTZAP-UHFFFAOYSA-N 0 0 253.649 0.671 40 0 CCABRN CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)[P@@](=O)([O-])O ZINC000031961041 348129279 /nfs/dbraw/zinc/12/92/79/348129279.db2.gz HUHDULZLKAWOOG-IONNQARKSA-N 0 0 250.235 0.014 40 0 CCABRN CC(C)[C@H](C)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000044343014 348318940 /nfs/dbraw/zinc/31/89/40/348318940.db2.gz XTBGQEYGRGNOSW-QWRGUYRKSA-N 0 0 276.402 0.819 40 0 CCABRN CCNC(=O)C(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000048617086 348420375 /nfs/dbraw/zinc/42/03/75/348420375.db2.gz HTGNFZKBFNFOBC-UHFFFAOYSA-N 0 0 264.281 0.938 40 0 CCABRN CCOCCC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000049942814 348461843 /nfs/dbraw/zinc/46/18/43/348461843.db2.gz HSRASFNIXBJRPC-UHFFFAOYSA-N 0 0 286.353 0.377 40 0 CCABRN COC(=O)CCNC(=O)COc1cccc(OC)c1 ZINC000061279869 348652075 /nfs/dbraw/zinc/65/20/75/348652075.db2.gz QWACAHNVDPFHDE-UHFFFAOYSA-N 0 0 267.281 0.753 40 0 CCABRN Cn1c2nc(N)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000072226867 348916013 /nfs/dbraw/zinc/91/60/13/348916013.db2.gz MGXWXAALRNUPDD-UHFFFAOYSA-N 0 0 285.307 0.248 40 0 CCABRN C[C@@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@@H](C)O1 ZINC000072397383 348922332 /nfs/dbraw/zinc/92/23/32/348922332.db2.gz QZGYJJNJDSSZEK-CHWSQXEVSA-N 0 0 292.383 0.922 40 0 CCABRN O=C(OCc1ccccc1)N1CC[C@]2(C1)NC(=O)NC2=O ZINC000084796631 349328168 /nfs/dbraw/zinc/32/81/68/349328168.db2.gz SOYOOVPEOFHGHZ-CQSZACIVSA-N 0 0 289.291 0.607 40 0 CCABRN COC[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218016668 351953301 /nfs/dbraw/zinc/95/33/01/351953301.db2.gz LDGJLRPBPJMXAJ-WOPDTQHZSA-N 0 0 255.339 0.541 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218603452 351959814 /nfs/dbraw/zinc/95/98/14/351959814.db2.gz GXVJYWFLFXCNEP-YWVKMMECSA-N 0 0 273.285 0.118 40 0 CCABRN COCC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000224123322 351996207 /nfs/dbraw/zinc/99/62/07/351996207.db2.gz GSJUPUHXFMRSOK-UHFFFAOYSA-N 0 0 298.364 0.472 40 0 CCABRN CNC(=S)Nc1nc(C)cc(N2CCOCC2)n1 ZINC000225880082 352016395 /nfs/dbraw/zinc/01/63/95/352016395.db2.gz JSEUKNQFEBBSOB-UHFFFAOYSA-N 0 0 267.358 0.538 40 0 CCABRN Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)NC1CC1 ZINC000225880640 352016450 /nfs/dbraw/zinc/01/64/50/352016450.db2.gz WMQHVTTWMXGYIO-UHFFFAOYSA-N 0 0 289.382 0.740 40 0 CCABRN COC(=O)C1CCN(C(=S)NC(=O)C(C)C)CC1 ZINC000226346208 352023927 /nfs/dbraw/zinc/02/39/27/352023927.db2.gz SMAQTQTUPROOQM-UHFFFAOYSA-N 0 0 272.370 0.929 40 0 CCABRN CC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)[O-])C2)CC1 ZINC000228910697 352086574 /nfs/dbraw/zinc/08/65/74/352086574.db2.gz HXHCASQIWDNDKA-LLVKDONJSA-N 0 0 254.330 0.794 40 0 CCABRN O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@H]1C=C[C@@]2(CO)O1 ZINC000229784859 352096320 /nfs/dbraw/zinc/09/63/20/352096320.db2.gz ZXGNECSWSPLTJY-ZWUHOBOKSA-N 0 0 285.299 0.488 40 0 CCABRN COCC(=O)NC[C@@H]1CN(C(C)C)Cc2cncn21 ZINC000248025990 352430414 /nfs/dbraw/zinc/43/04/14/352430414.db2.gz WGQGHZDZMBNLBY-GFCCVEGCSA-N 0 0 266.345 0.411 40 0 CCABRN Cc1ncsc1CN1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000257260841 352551760 /nfs/dbraw/zinc/55/17/60/352551760.db2.gz LEQWDAHCPZMTGT-IUCAKERBSA-N 0 0 253.327 0.151 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C(C)C)CCN1C(C)C ZINC000257312621 352553045 /nfs/dbraw/zinc/55/30/45/352553045.db2.gz UOVDHQDCNKNNDF-LLVKDONJSA-N 0 0 255.362 0.310 40 0 CCABRN CN1Cc2ccnn2[C@@H](CNC(=O)N2CCCC2)C1 ZINC000306142451 354173545 /nfs/dbraw/zinc/17/35/45/354173545.db2.gz WZMHXHWLKOUXFT-LBPRGKRZSA-N 0 0 263.345 0.675 40 0 CCABRN CCC[C@@]1(CO)CCCN1C(=O)c1ccc(=O)[nH]n1 ZINC000331304089 354526090 /nfs/dbraw/zinc/52/60/90/354526090.db2.gz UEPCDXZVPYTYIZ-ZDUSSCGKSA-N 0 0 265.313 0.949 40 0 CCABRN CCS(=O)(=O)NCC(=O)N1CCC[C@H]1c1cc[nH]n1 ZINC000332345492 354650115 /nfs/dbraw/zinc/65/01/15/354650115.db2.gz GBOVZRXHZSAJHC-JTQLQIEISA-N 0 0 286.357 0.013 40 0 CCABRN NC(=O)c1ccc([C@H]2CN(c3ncccn3)CCO2)nc1 ZINC000072380855 283382999 /nfs/dbraw/zinc/38/29/99/283382999.db2.gz ULRHECZOGDJJIC-GFCCVEGCSA-N 0 0 285.307 0.548 40 0 CCABRN COCC(=O)N1CC2(C1)C[C@H](Oc1ccccn1)CCO2 ZINC000575402972 359042680 /nfs/dbraw/zinc/04/26/80/359042680.db2.gz GJROAJXCVOKKQJ-GFCCVEGCSA-N 0 0 292.335 0.867 40 0 CCABRN COCC(=O)N1CC2(C1)C[C@@H](Oc1ccccn1)CCO2 ZINC000575402979 359042862 /nfs/dbraw/zinc/04/28/62/359042862.db2.gz GJROAJXCVOKKQJ-LBPRGKRZSA-N 0 0 292.335 0.867 40 0 CCABRN O=C(CCF)N1CC2(C1)CC[C@@H](CN1CCCC1=O)CO2 ZINC000575403580 359042866 /nfs/dbraw/zinc/04/28/66/359042866.db2.gz HKDIDRLMVTVRQJ-LBPRGKRZSA-N 0 0 298.358 0.976 40 0 CCABRN COCC[C@H]1CO[C@H]2CN(C(=O)c3cn(C)cn3)C[C@@H]12 ZINC000575404722 359043759 /nfs/dbraw/zinc/04/37/59/359043759.db2.gz PLENNTRNRVDQHN-GVXVVHGQSA-N 0 0 279.340 0.544 40 0 CCABRN CCOCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 ZINC000575406667 359043849 /nfs/dbraw/zinc/04/38/49/359043849.db2.gz QCIVSQBVBXCZOU-LBPRGKRZSA-N 0 0 292.339 0.082 40 0 CCABRN CO[C@@H]1CCOC2(CN(C(=O)[C@H]3CCOC3)C2)C1 ZINC000575405485 359043881 /nfs/dbraw/zinc/04/38/81/359043881.db2.gz STNUZAIEUCUMPI-WDEREUQCSA-N 0 0 255.314 0.429 40 0 CCABRN COCC(=O)N1CCn2cc(C(=O)NC(C)C)nc2[C@@H]1C ZINC000585096216 359247334 /nfs/dbraw/zinc/24/73/34/359247334.db2.gz BLAGTUKPYCCVHQ-JTQLQIEISA-N 0 0 294.355 0.571 40 0 CCABRN CC(C)C(=O)N1Cc2cncn2[C@@H](C(=O)NCC2CC2)C1 ZINC000585096001 359247456 /nfs/dbraw/zinc/24/74/56/359247456.db2.gz XSKDEKLDJRCZAH-CYBMUJFWSA-N 0 0 290.367 0.949 40 0 CCABRN CNC(=O)[C@H]1COC2(CN(C3CCC3)C2)CN1CC1CC1 ZINC000585109354 359249101 /nfs/dbraw/zinc/24/91/01/359249101.db2.gz LRCAPTNYFRKILJ-CQSZACIVSA-N 0 0 293.411 0.450 40 0 CCABRN CC(C)N1Cc2ccnn2[C@@H](CCNS(C)(=O)=O)C1 ZINC000585112151 359250725 /nfs/dbraw/zinc/25/07/25/359250725.db2.gz JGEHFEUWFVHULK-LBPRGKRZSA-N 0 0 286.401 0.588 40 0 CCABRN NC(=O)CN1CC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269280 359256540 /nfs/dbraw/zinc/25/65/40/359256540.db2.gz ODWKZHPZTBXBFA-ZDUSSCGKSA-N 0 0 268.288 0.127 40 0 CCABRN O=C(c1cccnn1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585289601 359261393 /nfs/dbraw/zinc/26/13/93/359261393.db2.gz SDFAQKFCZBRKGN-CYBMUJFWSA-N 0 0 261.281 0.441 40 0 CCABRN O=C(COc1ncccn1)Nc1cnc(-n2cccn2)nc1 ZINC000224244725 189741336 /nfs/dbraw/zinc/74/13/36/189741336.db2.gz IIBDPXRMZZIDTF-UHFFFAOYSA-N 0 0 297.278 0.470 40 0 CCABRN CCn1nc(C)c(CNc2cc(C(N)=O)n(C)n2)c1F ZINC000256055210 190005250 /nfs/dbraw/zinc/00/52/50/190005250.db2.gz ZTCCSWIPZIQYSO-UHFFFAOYSA-N 0 0 280.307 0.795 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2ccnc(C)n2)[C@H]1O ZINC000257201505 190010899 /nfs/dbraw/zinc/01/08/99/190010899.db2.gz AHXUFAVUJVVRFV-FBIMIBRVSA-N 0 0 251.286 0.053 40 0 CCABRN CC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1c1ccccc1 ZINC000257200410 190010957 /nfs/dbraw/zinc/01/09/57/190010957.db2.gz ADEMSBRTJILFMX-CYBMUJFWSA-N 0 0 282.365 0.851 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2c(C)noc2C)[C@H]1O ZINC000257211085 190011934 /nfs/dbraw/zinc/01/19/34/190011934.db2.gz BXLRDJFOSFMIRF-CKYFFXLPSA-N 0 0 268.313 0.950 40 0 CCABRN CN1C(=O)CO[C@H]2CN(Cc3nccs3)C[C@@H]21 ZINC000257210634 190012068 /nfs/dbraw/zinc/01/20/68/190012068.db2.gz BVNRWRJSUNOODZ-IUCAKERBSA-N 0 0 253.327 0.185 40 0 CCABRN CCCS(=O)(=O)NC[C@]1(O)CCN(c2ccccn2)C1 ZINC000257210762 190012116 /nfs/dbraw/zinc/01/21/16/190012116.db2.gz BWBDQEIQUFCVQT-CYBMUJFWSA-N 0 0 299.396 0.352 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1 ZINC000257212667 190012925 /nfs/dbraw/zinc/01/29/25/190012925.db2.gz CEKMCGYMEGAHLX-LBPRGKRZSA-N 0 0 289.339 0.974 40 0 CCABRN Cc1cccnc1C(=O)N1CCO[C@@H](c2nccnc2N)C1 ZINC000257219911 190013625 /nfs/dbraw/zinc/01/36/25/190013625.db2.gz DIUUNAYVPPDINV-LLVKDONJSA-N 0 0 299.334 0.976 40 0 CCABRN CCc1nnsc1C(=O)N[C@@H]1CCC[C@@H](OC)[C@@H]1O ZINC000257217505 190013881 /nfs/dbraw/zinc/01/38/81/190013881.db2.gz CZGCKSXQECZNMC-OPRDCNLKSA-N 0 0 285.369 0.759 40 0 CCABRN Cc1c[nH]c([C@H]2CCN(C(=O)Cn3ccnc3)C2)n1 ZINC000257226687 190015581 /nfs/dbraw/zinc/01/55/81/190015581.db2.gz FLRITLINZOOTEI-NSHDSACASA-N 0 0 259.313 0.931 40 0 CCABRN Nc1nccnc1C[C@@H]1CCCN(C(=O)c2cccnn2)C1 ZINC000257228517 190016220 /nfs/dbraw/zinc/01/62/20/190016220.db2.gz FUDYAFJIOQBSSH-NSHDSACASA-N 0 0 298.350 0.944 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2cc3ccccc3[nH]2)CCO1 ZINC000257228773 190016292 /nfs/dbraw/zinc/01/62/92/190016292.db2.gz FVDVXXNQNRHQGX-HNNXBMFYSA-N 0 0 287.319 0.884 40 0 CCABRN COc1cc(CCC(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)on1 ZINC000257220642 190014830 /nfs/dbraw/zinc/01/48/30/190014830.db2.gz DLOQNXBPVUZFLM-JTNHKYCSSA-N 0 0 298.339 0.349 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)COc2ccccc2F)[C@H]1O ZINC000257236699 190017987 /nfs/dbraw/zinc/01/79/87/190017987.db2.gz HDGSNHUMCYOERX-MPKXVKKWSA-N 0 0 283.299 0.859 40 0 CCABRN CNc1cc(C)nc([C@@H]2COCCN2CCO)n1 ZINC000257238466 190017992 /nfs/dbraw/zinc/01/79/92/190017992.db2.gz HLCNYBCLUCMOCO-JTQLQIEISA-N 0 0 252.318 0.192 40 0 CCABRN CNc1nccnc1[C@H]1CN(Cc2cnn(C)c2)CCO1 ZINC000257241438 190018456 /nfs/dbraw/zinc/01/84/56/190018456.db2.gz HYAROWBAQMQKHY-GFCCVEGCSA-N 0 0 288.355 0.825 40 0 CCABRN Cn1cc(-c2cncc(C(=O)N[C@@H]3CCCNC3=O)c2)cn1 ZINC000257240373 190018739 /nfs/dbraw/zinc/01/87/39/190018739.db2.gz HTDIKIGAIQCTQA-CYBMUJFWSA-N 0 0 299.334 0.491 40 0 CCABRN COCCC(=O)NC[C@]1(O)CCN(c2ccccn2)C1 ZINC000257263347 190022319 /nfs/dbraw/zinc/02/23/19/190022319.db2.gz LPLHXZWJMBGFQQ-CQSZACIVSA-N 0 0 279.340 0.176 40 0 CCABRN CCn1nc(NC(=O)[C@]2(C)CN(C(C)=O)CCO2)cc1C ZINC000257291744 190027712 /nfs/dbraw/zinc/02/77/12/190027712.db2.gz QIKZHEWYYPUPAQ-AWEZNQCLSA-N 0 0 294.355 0.787 40 0 CCABRN O=C(NC[C@]1(O)CCN(c2ncccn2)C1)C1CCC1 ZINC000257302351 190030310 /nfs/dbraw/zinc/03/03/10/190030310.db2.gz SCOOXWNAEIGKJF-CQSZACIVSA-N 0 0 276.340 0.334 40 0 CCABRN O=C(NC[C@@]1(O)CCN(c2ncccn2)C1)C1CCC1 ZINC000257302350 190030529 /nfs/dbraw/zinc/03/05/29/190030529.db2.gz SCOOXWNAEIGKJF-AWEZNQCLSA-N 0 0 276.340 0.334 40 0 CCABRN Cc1nc([C@H]2CN(Cc3cnn(C)c3)CCO2)cc(=O)[nH]1 ZINC000257308151 190030902 /nfs/dbraw/zinc/03/09/02/190030902.db2.gz TVPYLAFSQWZTBQ-CYBMUJFWSA-N 0 0 289.339 0.798 40 0 CCABRN COCCN1CCO[C@@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257315733 190032558 /nfs/dbraw/zinc/03/25/58/190032558.db2.gz VCNZQNTVSCZSIB-SNVBAGLBSA-N 0 0 253.302 0.510 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCc2cn(C)nc2C)[C@H]1O ZINC000257330162 190034573 /nfs/dbraw/zinc/03/45/73/190034573.db2.gz XNDHQSWAOSFHEP-YRGRVCCFSA-N 0 0 281.356 0.316 40 0 CCABRN Cc1ccc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cn1 ZINC000257336118 190036257 /nfs/dbraw/zinc/03/62/57/190036257.db2.gz YNGOTDOPLPHLDI-QWHCGFSZSA-N 0 0 289.335 0.462 40 0 CCABRN Cc1nc[nH]c1CN1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257340134 190037153 /nfs/dbraw/zinc/03/71/53/190037153.db2.gz ZESHYKOKUAUERH-STQMWFEESA-N 0 0 251.330 0.834 40 0 CCABRN Cc1cc(C)n(CC(=O)N2CCOC[C@@H]2c2cc[nH]n2)n1 ZINC000257343180 190037908 /nfs/dbraw/zinc/03/79/08/190037908.db2.gz ZRVBKOFULPINSR-CYBMUJFWSA-N 0 0 289.339 0.823 40 0 CCABRN C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nncn1N ZINC000000415218 169634597 /nfs/dbraw/zinc/63/45/97/169634597.db2.gz FJFMZKGUJAZDCT-BDAKNGLRSA-N 0 0 269.374 0.779 40 0 CCABRN CCN1C(=O)NC2(CCC(C(=O)OC)CC2)C1=O ZINC000096515977 285172934 /nfs/dbraw/zinc/17/29/34/285172934.db2.gz YQQGZMLMVNDDHM-UHFFFAOYSA-N 0 0 254.286 0.660 40 0 CCABRN CCOC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000242722819 256697941 /nfs/dbraw/zinc/69/79/41/256697941.db2.gz XWFDPLGRPJXWEH-UPJWGTAASA-N 0 0 269.366 0.931 40 0 CCABRN COC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000024256462 388807310 /nfs/dbraw/zinc/80/73/10/388807310.db2.gz LMKSOKDDRYIVJY-UHFFFAOYSA-N 0 0 298.364 0.409 40 0 CCABRN CCC/C=C\C=C/[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO ZINC000005369599 388762756 /nfs/dbraw/zinc/76/27/56/388762756.db2.gz MPOXQBRZHHNMER-QANXEYBASA-N 0 0 254.326 0.818 40 0 CCABRN CCOCC(=O)N1c2ccccc2C[C@H]1C(=O)NC ZINC000010255850 388767379 /nfs/dbraw/zinc/76/73/79/388767379.db2.gz DZERSIOKUGUAQO-LBPRGKRZSA-N 0 0 262.309 0.727 40 0 CCABRN COc1cccc(OCC(=O)NCCN2CCOCC2)c1 ZINC000048384572 388891564 /nfs/dbraw/zinc/89/15/64/388891564.db2.gz UFJIOTVHXQMULU-UHFFFAOYSA-N 0 0 294.351 0.522 40 0 CCABRN CC(C)N1CCN(C(=O)c2cncs2)[C@@H](C(N)=O)C1 ZINC000072368432 388961396 /nfs/dbraw/zinc/96/13/96/388961396.db2.gz DLKVBNSDYHOIDF-SECBINFHSA-N 0 0 282.369 0.163 40 0 CCABRN Cc1nc(N)sc1S(=O)(=O)NC[C@@H]1CCCO1 ZINC000069365044 388950899 /nfs/dbraw/zinc/95/08/99/388950899.db2.gz VVMGQQAAHMOVDE-ZETCQYMHSA-N 0 0 277.371 0.491 40 0 CCABRN CC(=O)N1CC[C@]2(C1)COCc1cnc(N(C)C)nc12 ZINC000096244025 389055524 /nfs/dbraw/zinc/05/55/24/389055524.db2.gz ULNKEUFYIQJRGA-AWEZNQCLSA-N 0 0 276.340 0.563 40 0 CCABRN CN1C[C@H]2[C@H](CN2S(=O)(=O)c2cccs2)C1 ZINC000096250896 389057314 /nfs/dbraw/zinc/05/73/14/389057314.db2.gz JDWCFISIINTPLO-IUCAKERBSA-N 0 0 258.368 0.683 40 0 CCABRN CCOCc1nnc2n1CCN(C(=O)c1cc[nH]n1)C2 ZINC000096259012 389057909 /nfs/dbraw/zinc/05/79/09/389057909.db2.gz VCFONDNKBGADOQ-UHFFFAOYSA-N 0 0 276.300 0.194 40 0 CCABRN O=c1[nH]cccc1S(=O)(=O)NC1CCCCC1 ZINC000096511713 389062690 /nfs/dbraw/zinc/06/26/90/389062690.db2.gz XLJYDHBLICGIEO-UHFFFAOYSA-N 0 0 256.327 0.986 40 0 CCABRN C[C@H](O)[C@@](Cl)(I)S(C)(=O)=O ZINC000096520036 389063238 /nfs/dbraw/zinc/06/32/38/389063238.db2.gz ITFDULIGWGOEAZ-IUYQGCFVSA-N 0 0 298.529 0.739 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2ccccc2F)OC[C@H](CO)O1 ZINC000096531697 389065462 /nfs/dbraw/zinc/06/54/62/389065462.db2.gz LVXDHBJWHDLWGL-JOYOIKCWSA-N 0 0 290.312 0.431 40 0 CCABRN CCN1CC[C@]2(CCCN(S(C)(=O)=O)CC2)C1=O ZINC000108526985 389098212 /nfs/dbraw/zinc/09/82/12/389098212.db2.gz UNHWHTINZXXPRV-LBPRGKRZSA-N 0 0 274.386 0.671 40 0 CCABRN Cn1c(Cl)nc2ccc(C(=O)NCCO)cc21 ZINC000222537894 389142036 /nfs/dbraw/zinc/14/20/36/389142036.db2.gz HVMATHDLVHWWMH-UHFFFAOYSA-N 0 0 253.689 0.949 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1([NH3+])C(=O)[O-] ZINC000252515080 389264489 /nfs/dbraw/zinc/26/44/89/389264489.db2.gz GXVJYWFLFXCNEP-IQJOONFLSA-N 0 0 273.285 0.118 40 0 CCABRN OC1(CN2CCOC[C@@H]2c2cc[nH]n2)CCOCC1 ZINC000257253122 389269678 /nfs/dbraw/zinc/26/96/78/389269678.db2.gz JXQXYHPGCYOZAE-GFCCVEGCSA-N 0 0 267.329 0.325 40 0 CCABRN COC(=O)C1=NN(C(=O)C2CC2)[C@@](O)(C(C)(C)C)C1 ZINC000408949826 389376943 /nfs/dbraw/zinc/37/69/43/389376943.db2.gz GFUHOZPPADGJBL-ZDUSSCGKSA-N 0 0 268.313 0.892 40 0 CCABRN Cc1ccc2c(c1)C(=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)N2 ZINC000409111503 389376998 /nfs/dbraw/zinc/37/69/98/389376998.db2.gz CNYHMDABNHJQSK-UHFFFAOYSA-N 0 0 299.286 0.751 40 0 CCABRN Cc1cc(C(=O)N2C[C@]3(CCNC3=O)CC(F)(F)C2)on1 ZINC000585093240 390356744 /nfs/dbraw/zinc/35/67/44/390356744.db2.gz KPPMLGMOCFSQCY-LBPRGKRZSA-N 0 0 299.277 0.971 40 0 CCABRN Cc1c(O)c(=O)ccn1CCN1C[C@@H](C)O[C@H](C)C1 ZINC000575410763 390838576 /nfs/dbraw/zinc/83/85/76/390838576.db2.gz GBQCEWLFDHZPAZ-GHMZBOCLSA-N 0 0 266.341 0.972 40 0 CCABRN O=C(N[C@H]1CCS(=O)(=O)C1)OCCN1CCCCC1 ZINC000575422089 390839361 /nfs/dbraw/zinc/83/93/61/390839361.db2.gz KVHAFPUZLQOCAE-NSHDSACASA-N 0 0 290.385 0.386 40 0 CCABRN COc1ccc(CNC(=O)C(=O)NCCCCCO)cc1 ZINC000170343681 533575642 /nfs/dbraw/zinc/57/56/42/533575642.db2.gz GHPNIVKKCOWAFJ-UHFFFAOYSA-N 0 0 294.351 0.590 40 0 CCABRN CN(C)S(=O)(=O)N1CCCC[C@H]1c1ccncn1 ZINC000205672426 397431256 /nfs/dbraw/zinc/43/12/56/397431256.db2.gz GTVNWPMXMDCJLH-NSHDSACASA-N 0 0 270.358 0.810 40 0 CCABRN CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)CCF)C2 ZINC000306132757 286153194 /nfs/dbraw/zinc/15/31/94/286153194.db2.gz LRLHFGNUNXZAHC-JTQLQIEISA-N 0 0 293.360 0.398 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218530463 286629046 /nfs/dbraw/zinc/62/90/46/286629046.db2.gz MJMSROPJBIXBPJ-NGZCFLSTSA-N 0 0 289.740 0.633 40 0 CCABRN C[C@@H]1CC(=O)n2c(=O)/c(=C\c3ccco3)sc2=N1 ZINC000016608425 287203732 /nfs/dbraw/zinc/20/37/32/287203732.db2.gz VPMONGDCSUTARI-TUOMEMKJSA-N 0 0 262.290 0.384 40 0 CCABRN COCCn1c(C)nnc1SCC(=O)N1CCCC1 ZINC000004877117 170035049 /nfs/dbraw/zinc/03/50/49/170035049.db2.gz AVQXVCOHOBVDCL-UHFFFAOYSA-N 0 0 284.385 0.947 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccc(F)cc2)C1=O ZINC000005006478 170054298 /nfs/dbraw/zinc/05/42/98/170054298.db2.gz HRJJQNWVEWRVIU-UXBLZVDNSA-N 0 0 278.239 0.891 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2cccs2)C1=O ZINC000005006445 170054435 /nfs/dbraw/zinc/05/44/35/170054435.db2.gz BZTJZDJTBRXAAE-VMPITWQZSA-N 0 0 266.278 0.814 40 0 CCABRN O=C1OCC/C1=C\OCCO/C=C1/CCOC1=O ZINC000005201469 170075655 /nfs/dbraw/zinc/07/56/55/170075655.db2.gz MQTARBWFTKBVBP-FKJILZIQSA-N 0 0 254.238 0.681 40 0 CCABRN CCCCOCCOCCOCCOCCOCCO ZINC000005420249 170097338 /nfs/dbraw/zinc/09/73/38/170097338.db2.gz AZYICGMHYYVGBY-UHFFFAOYSA-N 0 0 294.388 0.862 40 0 CCABRN CC[C@@H]([NH2+]C[C@@H](O)COc1ccccc1)C(=O)[O-] ZINC000005468452 170102525 /nfs/dbraw/zinc/10/25/25/170102525.db2.gz QATZNIIBFLMNFE-ZYHUDNBSSA-N 0 0 253.298 0.879 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1 ZINC000005545533 170111474 /nfs/dbraw/zinc/11/14/74/170111474.db2.gz RSDRHNUBNCYPGB-UHFFFAOYSA-N 0 0 268.338 0.458 40 0 CCABRN COC(=O)[C@H]1CCC(=O)N1C(=O)Cc1ccc(OC)cc1 ZINC000005722908 170133142 /nfs/dbraw/zinc/13/31/42/170133142.db2.gz DEKOMQKSXAUMSY-GFCCVEGCSA-N 0 0 291.303 0.928 40 0 CCABRN O=C1CO[C@H](C(O)(c2ccccc2)c2ccccc2)C(=O)N1 ZINC000005766412 170138976 /nfs/dbraw/zinc/13/89/76/170138976.db2.gz CKQBLTUBLCFAFJ-HNNXBMFYSA-N 0 0 297.310 0.964 40 0 CCABRN CCOC(=O)C(=O)[C@@H]1CC(c2ccccc2)=NNC1=O ZINC000005828434 170144608 /nfs/dbraw/zinc/14/46/08/170144608.db2.gz NYJKNXYUKKMZOY-JTQLQIEISA-N 0 0 274.276 0.659 40 0 CCABRN C[C@@H](NNC(=S)N1CCCC1)c1cccc[n+]1[O-] ZINC000006443330 170202224 /nfs/dbraw/zinc/20/22/24/170202224.db2.gz ADJJVHOMXIPDMA-SNVBAGLBSA-N 0 0 266.370 0.856 40 0 CCABRN NC(=O)CSC1=N[C@@H]2C=Cc3nsnc3[C@H]2N1 ZINC000006613363 170219058 /nfs/dbraw/zinc/21/90/58/170219058.db2.gz VUWFSIGZWLMWLZ-FBCQKBJTSA-N 0 0 267.339 0.152 40 0 CCABRN CNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O ZINC000006734618 170236457 /nfs/dbraw/zinc/23/64/57/170236457.db2.gz RBDKVHPHSFPAIN-UHFFFAOYSA-N 0 0 290.772 0.848 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1ccc(OC)cc1 ZINC000006957667 170259046 /nfs/dbraw/zinc/25/90/46/170259046.db2.gz NMDMIAJTOYEORS-UHFFFAOYSA-N 0 0 294.351 0.854 40 0 CCABRN COc1ccc(NC(=S)NNC(N)=S)cc1 ZINC000009189525 170365912 /nfs/dbraw/zinc/36/59/12/170365912.db2.gz HVEPQQIXSQESIR-UHFFFAOYSA-N 0 0 256.356 0.730 40 0 CCABRN COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1 ZINC000009556751 170381390 /nfs/dbraw/zinc/38/13/90/170381390.db2.gz SMZUHIBYXOKKKH-UHFFFAOYSA-N 0 0 292.299 0.966 40 0 CCABRN C[C@@H](O)CNC(=O)C(=O)Nc1ccc(F)cc1F ZINC000009915492 170391183 /nfs/dbraw/zinc/39/11/83/170391183.db2.gz RNIHUGNUMOIFSU-ZCFIWIBFSA-N 0 0 258.224 0.400 40 0 CCABRN CN(Cc1ccc(/C=C/C(N)=O)o1)S(C)(=O)=O ZINC000020449770 171207773 /nfs/dbraw/zinc/20/77/73/171207773.db2.gz JODGEMNELCFFHV-AATRIKPKSA-N 0 0 258.299 0.170 40 0 CCABRN CN(C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O ZINC000022273519 171383420 /nfs/dbraw/zinc/38/34/20/171383420.db2.gz QRUNRGGMVZMXHJ-UHFFFAOYSA-N 0 0 274.317 0.680 40 0 CCABRN CCn1cc(CNC(=O)Cn2nnc3ccccc32)cn1 ZINC000028234373 171552964 /nfs/dbraw/zinc/55/29/64/171552964.db2.gz CIACEBPOHSQTBI-UHFFFAOYSA-N 0 0 284.323 0.964 40 0 CCABRN COC(=O)c1cnc2nc(-c3ccccn3)nn2c1N ZINC000038701079 174152875 /nfs/dbraw/zinc/15/28/75/174152875.db2.gz BKZYGCGLYRVWCU-UHFFFAOYSA-N 0 0 270.252 0.555 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2c1ccc(O)cc1 ZINC000040167032 174198120 /nfs/dbraw/zinc/19/81/20/174198120.db2.gz PSUINRWRKASREM-ZJUUUORDSA-N 0 0 284.362 0.252 40 0 CCABRN O=C(C[C@@H]1Cn2ncnc2NC1=O)Nc1cccnc1 ZINC000040386626 174251756 /nfs/dbraw/zinc/25/17/56/174251756.db2.gz UNMBBTZKQBKTKC-MRVPVSSYSA-N 0 0 272.268 0.270 40 0 CCABRN O=S(=O)(c1cccc2cccnc21)N1CCNCC1 ZINC000044606377 175215903 /nfs/dbraw/zinc/21/59/03/175215903.db2.gz GKCHBUJQHAZZKY-UHFFFAOYSA-N 0 0 277.349 0.829 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2cccnc2)CCO1 ZINC000072355822 176375679 /nfs/dbraw/zinc/37/56/79/176375679.db2.gz OMHQQJRYHGSZMZ-ZDUSSCGKSA-N 0 0 263.297 0.059 40 0 CCABRN Cc1nccnc1[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000072357105 176376326 /nfs/dbraw/zinc/37/63/26/176376326.db2.gz GJWQMUVJAYJQKB-SNVBAGLBSA-N 0 0 255.343 0.924 40 0 CCABRN CN(C)c1ccc([C@@H]2CN(CCO)CCO2)nc1 ZINC000072381350 176387462 /nfs/dbraw/zinc/38/74/62/176387462.db2.gz NSLJXGRFTBQDQM-ZDUSSCGKSA-N 0 0 251.330 0.513 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385608 176390399 /nfs/dbraw/zinc/39/03/99/176390399.db2.gz JISNMMUHAUVBMI-JTQLQIEISA-N 0 0 287.323 0.821 40 0 CCABRN CC(C)(C)C(=O)NCCn1nnn(-c2cccs2)c1=O ZINC000072398378 176396357 /nfs/dbraw/zinc/39/63/57/176396357.db2.gz PIFRHFRWRIURBC-UHFFFAOYSA-N 0 0 295.368 0.653 40 0 CCABRN CCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCCCC2)c1=O ZINC000222652349 544822430 /nfs/dbraw/zinc/82/24/30/544822430.db2.gz CZSQFUCHKPYUKY-UHFFFAOYSA-N 0 0 295.339 0.631 40 0 CCABRN CNC(=O)c1cc2cc(N3C(=O)N[C@H](C)C3=O)ccc2[nH]1 ZINC000336482688 277015523 /nfs/dbraw/zinc/01/55/23/277015523.db2.gz HEOJNDAHBYHTOW-SSDOTTSWSA-N 0 0 286.291 0.972 40 0 CCABRN COC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000222993074 277099919 /nfs/dbraw/zinc/09/99/19/277099919.db2.gz GPKUSMCELZNPPS-JTQLQIEISA-N 0 0 271.294 0.387 40 0 CCABRN CC(=O)N1CCO[C@](C)(C(=O)NC2(C)CCC2)C1 ZINC000257302784 278050536 /nfs/dbraw/zinc/05/05/36/278050536.db2.gz SEKDDTLJFVFVEO-ZDUSSCGKSA-N 0 0 254.330 0.683 40 0 CCABRN CC(=O)N1CCn2c(nnc2[C@@H]2CCCCN2C(C)=O)C1 ZINC000072374014 278060935 /nfs/dbraw/zinc/06/09/35/278060935.db2.gz YUPHLDVWWKAPND-LBPRGKRZSA-N 0 0 291.355 0.714 40 0 CCABRN CC(=O)OC1=CN(C)S(=O)(=O)[C@H]2C=CS[C@@H]12 ZINC000019894209 278218144 /nfs/dbraw/zinc/21/81/44/278218144.db2.gz UUTGXUIZRQYJTD-IUCAKERBSA-N 0 0 261.324 0.664 40 0 CCABRN Cn1c2ccc(Cl)cc2c2[nH]c(=O)n(N)c(=O)c21 ZINC000408712494 279317020 /nfs/dbraw/zinc/31/70/20/279317020.db2.gz UZUONYQUXAPDID-UHFFFAOYSA-N 0 0 264.672 0.961 40 0 CCABRN CCOC(=O)C=C1COc2nc(N)[nH]c(=O)c2N1 ZINC000104218248 279520299 /nfs/dbraw/zinc/52/02/99/279520299.db2.gz HPOVSYUDVFTCPD-HWKANZROSA-N 0 0 252.230 0.016 40 0 CCABRN Cc1cccc(N2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)n1 ZINC000257279378 281230436 /nfs/dbraw/zinc/23/04/36/281230436.db2.gz OGGYTNHFAYTNPR-VXGBXAGGSA-N 0 0 287.323 0.093 40 0 CCABRN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)N(C)C)O1 ZINC000096057480 289026315 /nfs/dbraw/zinc/02/63/15/289026315.db2.gz PNKKIAILMXUZOE-GMTAPVOTSA-N 0 0 269.345 0.378 40 0 CCABRN Cc1nc2ncc(C(=O)N3CCN(C)CC3)c(C)n2n1 ZINC000014608469 293556921 /nfs/dbraw/zinc/55/69/21/293556921.db2.gz ZTPOCWKFZSXHHB-UHFFFAOYSA-N 0 0 274.328 0.129 40 0 CCABRN N[C@@H]1NC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N1 ZINC000014982031 295343430 /nfs/dbraw/zinc/34/34/30/295343430.db2.gz VWXZQERYUWUOJS-SKDRFNHKSA-N 0 0 275.699 0.353 40 0 CCABRN Cc1ccccc1N1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000217412701 302104016 /nfs/dbraw/zinc/10/40/16/302104016.db2.gz CDZUEGZSSWYEKI-GXSJLCMTSA-N 0 0 266.322 0.690 40 0 CCABRN Cc1nc(CCC(=O)[O-])cc([C@H]2CCCN2C(=O)C[NH3+])n1 ZINC000257214955 302585148 /nfs/dbraw/zinc/58/51/48/302585148.db2.gz COCAAZXGFRNEOR-GFCCVEGCSA-N 0 0 292.339 0.424 40 0 CCABRN N=C1O[C@H]2CSC[C@H]2N1C(=O)c1cnccn1 ZINC000072397923 303232831 /nfs/dbraw/zinc/23/28/31/303232831.db2.gz DITFCPDSUKXPPV-SFYZADRCSA-N 0 0 250.283 0.368 40 0 CCABRN S=C1N=c2ccccc2=C/C1=C/N1CCOCC1 ZINC000100931824 304849161 /nfs/dbraw/zinc/84/91/61/304849161.db2.gz SUPQZASEPGVYCS-BENRWUELSA-N 0 0 258.346 0.644 40 0 CCABRN Cc1cc(-c2cc(=O)n(CC(N)=O)nc2C2CC2)on1 ZINC000072398195 327110347 /nfs/dbraw/zinc/11/03/47/327110347.db2.gz TUEKYLKJSAWZPR-UHFFFAOYSA-N 0 0 274.280 0.569 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2ccccc2Cl)C(=O)C(=O)N1 ZINC000225794570 333182501 /nfs/dbraw/zinc/18/25/01/333182501.db2.gz VKDPPAHJYFBNLO-VIFPVBQESA-N 0 0 296.710 0.735 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)C(=O)N1 ZINC000225794518 333182564 /nfs/dbraw/zinc/18/25/64/333182564.db2.gz MQDMELRMHRJHAQ-JTQLQIEISA-N 0 0 280.255 0.220 40 0 CCABRN CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)C(=O)N1 ZINC000225794216 333182590 /nfs/dbraw/zinc/18/25/90/333182590.db2.gz OJMHQEQBGZPLNO-NSHDSACASA-N 0 0 276.292 0.077 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@H]3OC(C)(C)O[C@]3(CO)[C@H]2O1 ZINC000247945002 334292007 /nfs/dbraw/zinc/29/20/07/334292007.db2.gz HVDRMLNGZJXRDH-JXVAYASWSA-N 0 0 260.286 0.377 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C(C)C ZINC000248013932 334293545 /nfs/dbraw/zinc/29/35/45/334293545.db2.gz SAFFMICMSMZWLR-AWEZNQCLSA-N 0 0 276.384 0.722 40 0 CCABRN O=C(NCCO)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000408970328 534365385 /nfs/dbraw/zinc/36/53/85/534365385.db2.gz GBVGLBNEUOEUDZ-UHFFFAOYSA-N 0 0 294.326 0.786 40 0 CCABRN COCCNC(=O)c1c(N)cnn1CC(F)(F)F ZINC000685936376 567103849 /nfs/dbraw/zinc/10/38/49/567103849.db2.gz UKUHPWACFIOHMH-UHFFFAOYSA-N 0 0 266.223 0.404 40 0 CCABRN CC(C)n1ncc(N)c1C(=O)NCCCN1CCOCC1 ZINC000685936356 567103861 /nfs/dbraw/zinc/10/38/61/567103861.db2.gz SMSRRDPWBXKVMB-UHFFFAOYSA-N 0 0 295.387 0.498 40 0 CCABRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000217359393 567927329 /nfs/dbraw/zinc/92/73/29/567927329.db2.gz DCAKIWRRWIMBKS-QWRGUYRKSA-N 0 0 290.385 0.384 40 0 CCABRN O=C(NCCCCCO)C(=O)Nc1nccs1 ZINC000170373544 230395109 /nfs/dbraw/zinc/39/51/09/230395109.db2.gz JRBUMHULRHYVSB-UHFFFAOYSA-N 0 0 257.315 0.360 40 0 CCABRN CS(=O)(=O)NC[C@H]1OCCc2cn(CC3CC3)nc21 ZINC000096044382 185072130 /nfs/dbraw/zinc/07/21/30/185072130.db2.gz GRBKBDMPHLNVNB-LLVKDONJSA-N 0 0 285.369 0.456 40 0 CCABRN O=C(c1cnccn1)N1CCC[C@@]2(CCC(=O)N2)CC1 ZINC000096047472 185073148 /nfs/dbraw/zinc/07/31/48/185073148.db2.gz MAOAXENKDGUKKD-CQSZACIVSA-N 0 0 274.324 0.752 40 0 CCABRN COC[C@H]1CN(Cc2cnn(C)c2)Cc2nn(C)cc21 ZINC000096060355 185080757 /nfs/dbraw/zinc/08/07/57/185080757.db2.gz JFGDAZBPWCLDJI-GFCCVEGCSA-N 0 0 275.356 0.899 40 0 CCABRN CS(=O)(=O)N1CCn2cc(CN3CCCCC3)nc2C1 ZINC000096059414 185081001 /nfs/dbraw/zinc/08/10/01/185081001.db2.gz CUECNIUNLGNSOH-UHFFFAOYSA-N 0 0 298.412 0.644 40 0 CCABRN COCCn1cc2c(n1)[C@@H](CNC(=O)N(C)C)OCC2 ZINC000096059720 185081019 /nfs/dbraw/zinc/08/10/19/185081019.db2.gz RRDLIODCTVQQFY-LLVKDONJSA-N 0 0 282.344 0.415 40 0 CCABRN COC[C@@H]1CN(Cc2ccncc2)Cc2nnn(C)c21 ZINC000096060617 185081043 /nfs/dbraw/zinc/08/10/43/185081043.db2.gz ISONKBMCYSKFFH-LBPRGKRZSA-N 0 0 273.340 0.956 40 0 CCABRN CS(=O)(=O)N1Cc2nc(C(=O)N3CCCC3)oc2C1 ZINC000096088079 185093755 /nfs/dbraw/zinc/09/37/55/185093755.db2.gz NJILLLXSSFLESZ-UHFFFAOYSA-N 0 0 285.325 0.186 40 0 CCABRN O=C([C@@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1nncs1 ZINC000096064095 349616759 /nfs/dbraw/zinc/61/67/59/349616759.db2.gz PLIAVCAMSZKMHY-MXWKQRLJSA-N 0 0 294.380 0.754 40 0 CCABRN CN(C)S(=O)(=O)c1ccc2c(c1)O[C@@H]1C=NN[C@@H]1N2 ZINC000255188221 282165031 /nfs/dbraw/zinc/16/50/31/282165031.db2.gz JAGVHXBKBMRPFQ-MNOVXSKESA-N 0 0 282.325 0.025 40 0 CCABRN CNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113956614 349819821 /nfs/dbraw/zinc/81/98/21/349819821.db2.gz SKQLERIZLXUHKM-SSDOTTSWSA-N 0 0 292.307 0.865 40 0 CCABRN Nc1ccc(N2CCCCC2=O)cc1S(N)(=O)=O ZINC000199747669 136567837 /nfs/dbraw/zinc/56/78/37/136567837.db2.gz SWAWCHHMMNIJFR-UHFFFAOYSA-N 0 0 269.326 0.433 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2ccccc2)C[C@@H](O)[C@H]1O)C1CC1 ZINC000072321568 290816147 /nfs/dbraw/zinc/81/61/47/290816147.db2.gz FXPFRVOJAKJCKO-AAVRWANBSA-N 0 0 261.321 0.791 40 0 biogenic,in-vitro CCABRN CCOC(=O)C[C@](O)(C(=O)OCC)[C@@H](F)C(=O)OCC ZINC000001571290 347957287 /nfs/dbraw/zinc/95/72/87/347957287.db2.gz XHQPWWIYSTXAPH-JOYOIKCWSA-N 0 0 294.275 0.135 40 0 CCABRN CCN(CC)C(=O)Cn1ccc(NC(C)=O)nc1=O ZINC000001659930 347959468 /nfs/dbraw/zinc/95/94/68/347959468.db2.gz HOZGMZJNFIMUSH-UHFFFAOYSA-N 0 0 266.301 0.070 40 0 CCABRN CCC(=O)O[C@H](C)C(=O)NC[C@H](C)OC(=O)CC ZINC000001871162 347964045 /nfs/dbraw/zinc/96/40/45/347964045.db2.gz IEWDYQYUJMJRIA-DTWKUNHWSA-N 0 0 259.302 0.786 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2cc(C)ccc2C(=O)O1 ZINC000003847781 347986789 /nfs/dbraw/zinc/98/67/89/347986789.db2.gz SPOUQOZFVONFOY-UHFFFAOYSA-N 0 0 278.260 0.793 40 0 CCABRN CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(C)=O ZINC000004354469 347994638 /nfs/dbraw/zinc/99/46/38/347994638.db2.gz QOEKXHGEAZMFRR-CYBMUJFWSA-N 0 0 292.335 0.413 40 0 CCABRN O=c1[nH]cnc2ccc(NC(=S)NCCCO)cc12 ZINC000006188245 348004818 /nfs/dbraw/zinc/00/48/18/348004818.db2.gz OJTWJZSRSNHRIL-UHFFFAOYSA-N 0 0 278.337 0.592 40 0 CCABRN CCCCN(C)C(=O)CSc1nc(O)cc(=O)[nH]1 ZINC000013453605 348026685 /nfs/dbraw/zinc/02/66/85/348026685.db2.gz AWUYGFCDDDOXDD-UHFFFAOYSA-N 0 0 271.342 0.826 40 0 CCABRN CCS(=O)(=O)N1C[C@@H]2C(=O)N(c3ccccc3)C[C@H]2C1 ZINC000253488968 352536702 /nfs/dbraw/zinc/53/67/02/352536702.db2.gz CKSRAUMVTQDPRG-YPMHNXCESA-N 0 0 294.376 0.931 40 0 CCABRN COc1ccc2[nH]cc(NC(=O)NCCO)c(=O)c2c1 ZINC000013565909 348027278 /nfs/dbraw/zinc/02/72/78/348027278.db2.gz XLNQIHGBTGNYKX-UHFFFAOYSA-N 0 0 277.280 0.651 40 0 CCABRN CC[C@H]1C(=O)NCCN1C(=O)CCc1nc(C(C)C)no1 ZINC000019656144 348066742 /nfs/dbraw/zinc/06/67/42/348066742.db2.gz XOPQNTPPVQXMBZ-JTQLQIEISA-N 0 0 294.355 0.863 40 0 CCABRN Cc1nn(C)cc1CN(C)S(=O)(=O)c1cnn(C)c1C ZINC000014249953 348034714 /nfs/dbraw/zinc/03/47/14/348034714.db2.gz WRVXQZVILDNBJH-UHFFFAOYSA-N 0 0 297.384 0.591 40 0 CCABRN COCC(=O)Nc1cccc(C(=O)Nn2cnnc2)c1 ZINC000014405874 348035923 /nfs/dbraw/zinc/03/59/23/348035923.db2.gz AWFKHIDWLTZVDQ-UHFFFAOYSA-N 0 0 275.268 0.247 40 0 CCABRN O=c1cc(O)nc(SCc2cn3cccnc3n2)[nH]1 ZINC000016546090 348048107 /nfs/dbraw/zinc/04/81/07/348048107.db2.gz VSKAPJBFSMBTHB-UHFFFAOYSA-N 0 0 275.293 0.365 40 0 CCABRN O=C(Cn1nnc2ccccc21)NC[C@H]1CCCO1 ZINC000028224692 348105673 /nfs/dbraw/zinc/10/56/73/348105673.db2.gz DEKUHFQOGBYDGI-SNVBAGLBSA-N 0 0 260.297 0.727 40 0 CCABRN Cn1c([C@@H]2CC=CCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004877322 282586280 /nfs/dbraw/zinc/58/62/80/282586280.db2.gz HAYVUHUTHZCVHR-SECBINFHSA-N 0 0 274.324 0.794 40 0 CCABRN Cc1cc(N2CCN(c3ncccn3)CC2)c2nncn2n1 ZINC000032617580 348136123 /nfs/dbraw/zinc/13/61/23/348136123.db2.gz ABJCXTDMSFHVJP-UHFFFAOYSA-N 0 0 296.338 0.549 40 0 CCABRN c1c2nonc2c(N2CCOCC2)cc1N1CCOCC1 ZINC000035323620 348159335 /nfs/dbraw/zinc/15/93/35/348159335.db2.gz BHGPVFUFEXKRDK-UHFFFAOYSA-N 0 0 290.323 0.896 40 0 CCABRN C[C@H](Oc1cccc(N)c1)C(=O)NCCN1CCOCC1 ZINC000041483466 348255150 /nfs/dbraw/zinc/25/51/50/348255150.db2.gz VYAVVXIGJOJGPH-LBPRGKRZSA-N 0 0 293.367 0.485 40 0 CCABRN CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000038832169 348228403 /nfs/dbraw/zinc/22/84/03/348228403.db2.gz VFQWEIMXFJXCOT-NSHDSACASA-N 0 0 284.337 0.350 40 0 CCABRN N[C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000059528827 348637894 /nfs/dbraw/zinc/63/78/94/348637894.db2.gz JVEUTCWLEJSEDI-NWDGAFQWSA-N 0 0 280.324 0.639 40 0 CCABRN CCCCOC(=O)C[C@H]1SC(=O)N(CC(N)=O)C1=O ZINC000065090559 348706693 /nfs/dbraw/zinc/70/66/93/348706693.db2.gz LGRJHZVJWLMODE-SSDOTTSWSA-N 0 0 288.325 0.269 40 0 CCABRN CCc1nnc(Sc2ccc(N)cc2C(N)=O)n1N ZINC000070462452 348891252 /nfs/dbraw/zinc/89/12/52/348891252.db2.gz QMPZHAKFVDCFCF-UHFFFAOYSA-N 0 0 278.341 0.387 40 0 CCABRN CN1CCN(c2c(N)cc(C(N)=O)cc2Cl)CC1 ZINC000070462667 348891423 /nfs/dbraw/zinc/89/14/23/348891423.db2.gz VMURUYJJIHBZRA-UHFFFAOYSA-N 0 0 268.748 0.773 40 0 CCABRN CC(C)(C)OC(=O)N1CCn2c(C=O)nnc2C1 ZINC000075844240 349053691 /nfs/dbraw/zinc/05/36/91/349053691.db2.gz SURBHXJZUCWWOG-UHFFFAOYSA-N 0 0 252.274 0.841 40 0 CCABRN CCOCC(=O)N1CCN(Cc2nc(C)c(C)o2)CC1 ZINC000106389260 186113143 /nfs/dbraw/zinc/11/31/43/186113143.db2.gz CKLSRYBPBHTABC-UHFFFAOYSA-N 0 0 281.356 0.972 40 0 CCABRN CC(C)=CC(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108528790 186221782 /nfs/dbraw/zinc/22/17/82/186221782.db2.gz MPZPNMPMVREFCE-UHFFFAOYSA-N 0 0 286.397 0.883 40 0 CCABRN CC[C@@H](C(=O)[O-])[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000191426416 351756858 /nfs/dbraw/zinc/75/68/58/351756858.db2.gz KOFAJUJVGOXUFL-LBPRGKRZSA-N 0 0 283.372 0.090 40 0 CCABRN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218071762 351954128 /nfs/dbraw/zinc/95/41/28/351954128.db2.gz OGGTVMVRAZRNNO-WZRBSPASSA-N 0 0 299.348 0.235 40 0 CCABRN CCS(=O)(=O)Nc1cnc(N2CCOCC2)nc1 ZINC000224274602 351998089 /nfs/dbraw/zinc/99/80/89/351998089.db2.gz BYOSSDMTWVPCMN-UHFFFAOYSA-N 0 0 272.330 0.075 40 0 CCABRN CSc1nc(N2CCOCC2)c(C=O)c(=O)[nH]1 ZINC000224969932 351999388 /nfs/dbraw/zinc/99/93/88/351999388.db2.gz MLQNLBDFEGOKQI-UHFFFAOYSA-N 0 0 255.299 0.141 40 0 CCABRN Cc1ccnc(NC(=S)NCCCN2CCOCC2)n1 ZINC000225175437 352000146 /nfs/dbraw/zinc/00/01/46/352000146.db2.gz YGGPXTPKSWZFHI-UHFFFAOYSA-N 0 0 295.412 0.794 40 0 CCABRN CC[N-]S(=O)(=O)c1nnc(NC(=O)CC)s1 ZINC000225771449 352014021 /nfs/dbraw/zinc/01/40/21/352014021.db2.gz AHGKXKAWYCRZCJ-UHFFFAOYSA-N 0 0 264.332 0.185 40 0 CCABRN Cc1nc(C(=O)NCCSc2nc[nH]n2)co1 ZINC000225890361 352017879 /nfs/dbraw/zinc/01/78/79/352017879.db2.gz DHSSFVMAJVMPLG-UHFFFAOYSA-N 0 0 253.287 0.623 40 0 CCABRN CN1CC2(C1)CC[C@@H](CNC(=O)c1cccnc1)CO2 ZINC000248085424 352431539 /nfs/dbraw/zinc/43/15/39/352431539.db2.gz RSLAJSIMSSHZQH-LBPRGKRZSA-N 0 0 275.352 0.922 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CN(c3ncccn3)CCO2)n1 ZINC000257238734 352551679 /nfs/dbraw/zinc/55/16/79/352551679.db2.gz HMHKLCRAYSAWQM-JTQLQIEISA-N 0 0 273.296 0.859 40 0 CCABRN CCCC(=O)N1CC2(C1)[C@H](COCC)CCS2(=O)=O ZINC000306124591 354173081 /nfs/dbraw/zinc/17/30/81/354173081.db2.gz BTYUEHUWZUREQF-NSHDSACASA-N 0 0 289.397 0.839 40 0 CCABRN CN1Cc2ccnn2[C@H](CNC(=O)N2CCCC2)C1 ZINC000306142450 354173474 /nfs/dbraw/zinc/17/34/74/354173474.db2.gz WZMHXHWLKOUXFT-GFCCVEGCSA-N 0 0 263.345 0.675 40 0 CCABRN CC(C)Nc1cc(C(F)(F)F)nc(N[C@@H](C)CO)n1 ZINC000328995221 202144018 /nfs/dbraw/zinc/14/40/18/202144018.db2.gz JHICRXBBMOZIBE-ZETCQYMHSA-N 0 0 278.278 0.952 40 0 CCABRN CNc1cc(-c2ccccc2)nc(NCCCO)n1 ZINC000329012556 202152793 /nfs/dbraw/zinc/15/27/93/202152793.db2.gz MKGCMEDHIIRIPU-UHFFFAOYSA-N 0 0 258.325 0.823 40 0 CCABRN CCNc1cc(-c2ccccn2)nc(N[C@@H](C)CO)n1 ZINC000329019244 202154425 /nfs/dbraw/zinc/15/44/25/202154425.db2.gz NVIOTCABYUCZOY-JTQLQIEISA-N 0 0 273.340 0.607 40 0 CCABRN CCCCCNC(=O)CN(C)S(=O)(=O)CC ZINC000175670879 188961455 /nfs/dbraw/zinc/96/14/55/188961455.db2.gz ICXUONCTPUWEEI-UHFFFAOYSA-N 0 0 250.364 0.574 40 0 CCABRN CCO[C@H]1CSC2(CN(S(=O)(=O)CC)C2)C1 ZINC000575403239 359042900 /nfs/dbraw/zinc/04/29/00/359042900.db2.gz GXVCJZDZAVQJHB-SECBINFHSA-N 0 0 265.400 0.933 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)CC(C)C)Cc2ccnn21 ZINC000575406449 359043629 /nfs/dbraw/zinc/04/36/29/359043629.db2.gz POGLHQDSODZOHS-GFCCVEGCSA-N 0 0 278.356 0.949 40 0 CCABRN CNC(=O)C[C@]1(COC)CN(c2cc(C)ncn2)CCO1 ZINC000585277768 359259267 /nfs/dbraw/zinc/25/92/67/359259267.db2.gz XSTNXHGYBGIXEZ-CQSZACIVSA-N 0 0 294.355 0.143 40 0 CCABRN COc1ncccc1CN1Cc2ncn(C)c2C[C@H]1CO ZINC000585094700 359246384 /nfs/dbraw/zinc/24/63/84/359246384.db2.gz IMYMDGFOZKSGEU-LBPRGKRZSA-N 0 0 288.351 0.743 40 0 CCABRN CNC(=O)C[C@@H]1CN(Cc2cnn(C)c2)Cc2ccnn21 ZINC000585112447 359250418 /nfs/dbraw/zinc/25/04/18/359250418.db2.gz PVXNVFWFCDEBFH-CYBMUJFWSA-N 0 0 288.355 0.310 40 0 CCABRN Cc1nc(/C=C/C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cs1 ZINC000585289452 359261694 /nfs/dbraw/zinc/26/16/94/359261694.db2.gz GRMFJOPITCTOII-LBLPNFBJSA-N 0 0 268.338 0.465 40 0 CCABRN O=C(c1cncnc1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585288657 359261925 /nfs/dbraw/zinc/26/19/25/359261925.db2.gz GZRCJBWWWMAADH-CYBMUJFWSA-N 0 0 261.281 0.441 40 0 CCABRN CO[C@@H]1CN(C(=O)C=Cc2c[nH]cn2)C[C@]12CCCO2 ZINC000585288873 359262291 /nfs/dbraw/zinc/26/22/91/359262291.db2.gz KLTBQHYUAOKEOW-YTRGCGJWSA-N 0 0 277.324 0.829 40 0 CCABRN COC(=O)C1=C(C(=O)OC)[C@]2(C)O[C@H]1C(=O)C21CC1 ZINC000005812515 283741311 /nfs/dbraw/zinc/74/13/11/283741311.db2.gz FCSWUOPCGHYPLE-PELKAZGASA-N 0 0 266.249 0.149 40 0 CCABRN CCOC(=O)[C@]1(C)CC(c2cnc(OC)nc2)=NO1 ZINC000226082533 189769115 /nfs/dbraw/zinc/76/91/15/189769115.db2.gz DZMSGOYJAUVHGR-LBPRGKRZSA-N 0 0 265.269 0.931 40 0 CCABRN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(C)(=O)=O ZINC000217896980 291603250 /nfs/dbraw/zinc/60/32/50/291603250.db2.gz QMYLXFDMTWSOQM-UTLUCORTSA-N 0 0 261.343 0.752 40 0 CCABRN CCc1noc(CCC(=O)N2C[C@@H]3C[C@@H](O)C[C@@H]3C2)n1 ZINC000257230912 190016294 /nfs/dbraw/zinc/01/62/94/190016294.db2.gz GEMJYIHAUAZTGV-URLYPYJESA-N 0 0 279.340 0.794 40 0 CCABRN CNc1nccnc1[C@H]1CN(C(=O)C(C)(C)OC)CCO1 ZINC000257216039 190014216 /nfs/dbraw/zinc/01/42/16/190014216.db2.gz CSVNZMYLGOZRIN-SNVBAGLBSA-N 0 0 294.355 0.843 40 0 CCABRN CS(=O)(=O)NCc1ccnc([C@H]2CCCOC2)n1 ZINC000257253674 190020518 /nfs/dbraw/zinc/02/05/18/190020518.db2.gz JZUQFCNQAPICPO-VIFPVBQESA-N 0 0 271.342 0.420 40 0 CCABRN CCCn1cc(CN2CCO[C@@](C)(C(N)=O)C2)cn1 ZINC000257253273 190020934 /nfs/dbraw/zinc/02/09/34/190020934.db2.gz JYFLIDQZCGOPCR-CYBMUJFWSA-N 0 0 266.345 0.369 40 0 CCABRN CCCN(CCO)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000257232063 190017370 /nfs/dbraw/zinc/01/73/70/190017370.db2.gz GJHINAZLEYKLNA-UHFFFAOYSA-N 0 0 299.352 0.249 40 0 CCABRN Cn1ccnc1C(=O)N1CCO[C@@H](c2cccc(N)n2)C1 ZINC000257240728 190018452 /nfs/dbraw/zinc/01/84/52/190018452.db2.gz HUWXCOFNLMWNGA-LLVKDONJSA-N 0 0 287.323 0.611 40 0 CCABRN CO[C@H]1CN(C(=O)CCn2ccnc2)C[C@@]12CCCO2 ZINC000257269981 190023826 /nfs/dbraw/zinc/02/38/26/190023826.db2.gz MSGXAOPLGHNASQ-JSGCOSHPSA-N 0 0 279.340 0.680 40 0 CCABRN Cc1cnc([C@@H]2CN(C(=O)c3cnccn3)CCO2)cn1 ZINC000257255770 190021273 /nfs/dbraw/zinc/02/12/73/190021273.db2.gz KITSTEFJISMMDR-ZDUSSCGKSA-N 0 0 285.307 0.789 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CN2CCCCCC2=O)[C@H]1O ZINC000257291519 190027718 /nfs/dbraw/zinc/02/77/18/190027718.db2.gz QHISGNFPHFKLSY-JTNHKYCSSA-N 0 0 284.356 0.044 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1ccccn1 ZINC000257299447 190029960 /nfs/dbraw/zinc/02/99/60/190029960.db2.gz RQCRTGBJKBQAPY-ZDUSSCGKSA-N 0 0 290.367 0.362 40 0 CCABRN CN(C)C(=O)[C@H]1CN(C)CCN1C(=O)c1ccc(F)cc1 ZINC000257299718 190030009 /nfs/dbraw/zinc/03/00/09/190030009.db2.gz RRFKOZOSXWWUGR-CYBMUJFWSA-N 0 0 293.342 0.670 40 0 CCABRN Cc1nc(CC(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cs1 ZINC000257306477 190031019 /nfs/dbraw/zinc/03/10/19/190031019.db2.gz SUKPXIHGGBNSMN-WDEREUQCSA-N 0 0 295.364 0.110 40 0 CCABRN Cc1nccc([C@H]2CN(C(=O)c3nccn3C)CCO2)n1 ZINC000257308467 190031039 /nfs/dbraw/zinc/03/10/39/190031039.db2.gz TWVAGYOQGCORCI-GFCCVEGCSA-N 0 0 287.323 0.732 40 0 CCABRN Cc1noc(C)c1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257321178 190033750 /nfs/dbraw/zinc/03/37/50/190033750.db2.gz WALHFLFQGVXKQF-ZFWWWQNUSA-N 0 0 294.351 0.976 40 0 CCABRN Cc1nc2sccn2c1CN1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000257335890 190036259 /nfs/dbraw/zinc/03/62/59/190036259.db2.gz YMHWAFIFOXBCFU-ONGXEEELSA-N 0 0 292.364 0.403 40 0 CCABRN CNc1cc(C)nc([C@@H]2COCCN2S(C)(=O)=O)n1 ZINC000257341311 190036943 /nfs/dbraw/zinc/03/69/43/190036943.db2.gz ZJUMJCXHJMXKQO-VIFPVBQESA-N 0 0 286.357 0.160 40 0 CCABRN Cc1cc(C)nc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1 ZINC000072345344 291874211 /nfs/dbraw/zinc/87/42/11/291874211.db2.gz VGXMUZQQRYLDSB-UHFFFAOYSA-N 0 0 289.339 0.614 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(F)cc1 ZINC000096525233 256730065 /nfs/dbraw/zinc/73/00/65/256730065.db2.gz KLDVCIRPTLFFQT-MNOVXSKESA-N 0 0 261.318 0.621 40 0 CCABRN CC1(C)O[C@@H](CO)[C@@H]([C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000002564517 388756821 /nfs/dbraw/zinc/75/68/21/388756821.db2.gz FLXVQAMRSMZNMN-XKNYDFJKSA-N 0 0 262.302 0.011 40 0 CCABRN Cn1cc(NC(=O)CN2CCC[C@H]2Cn2cccn2)cn1 ZINC000019658866 388793067 /nfs/dbraw/zinc/79/30/67/388793067.db2.gz GOEHJNUCJXOVSA-ZDUSSCGKSA-N 0 0 288.355 0.720 40 0 CCABRN CC1(C)OC[C@H]([C@@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@H]23)O1 ZINC000004521413 388759026 /nfs/dbraw/zinc/75/90/26/388759026.db2.gz JWWCLCNPTZHVLF-MQIGXGKASA-N 0 0 260.286 0.375 40 0 CCABRN COCCn1c2ncccc2n(CC(=O)NC(C)C)c1=O ZINC000012220228 388780113 /nfs/dbraw/zinc/78/01/13/388780113.db2.gz VXGIPQBVUDFPBO-UHFFFAOYSA-N 0 0 292.339 0.369 40 0 CCABRN Cc1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)nn1C ZINC000016990109 388790018 /nfs/dbraw/zinc/79/00/18/388790018.db2.gz NJSODCCAJXQACU-OEIWMXHLSA-N 0 0 261.281 0.395 40 0 CCABRN C[C@]1(O)[C@@H](CO)O[C@@H](Oc2ccccc2)[C@@](C)(O)[C@@]1(C)O ZINC000043509480 388869617 /nfs/dbraw/zinc/86/96/17/388869617.db2.gz XHRFLHCENKCREB-QMIVOQANSA-N 0 0 298.335 0.036 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)Nc1cccc(OC)c1 ZINC000048904301 388909183 /nfs/dbraw/zinc/90/91/83/388909183.db2.gz YPDDNBYBRKDSJP-UHFFFAOYSA-N 0 0 286.353 0.915 40 0 CCABRN CC(=O)N1CCN(c2ccccc2-n2cnnc2)CC1 ZINC000057327909 388932927 /nfs/dbraw/zinc/93/29/27/388932927.db2.gz JRBNITFLZITBHZ-UHFFFAOYSA-N 0 0 271.324 0.936 40 0 CCABRN CCOC(=O)[C@@H](N)C1(N2CCOCC2)CCCCC1 ZINC000072210562 388959617 /nfs/dbraw/zinc/95/96/17/388959617.db2.gz VCHCILWRJRMTEP-GFCCVEGCSA-N 0 0 270.373 0.912 40 0 CCABRN CN(C)C(=O)c1cnc2n1CCN(C1CCOCC1)C2 ZINC000096198654 389050213 /nfs/dbraw/zinc/05/02/13/389050213.db2.gz SQNWTBUWNSROPJ-UHFFFAOYSA-N 0 0 278.356 0.580 40 0 CCABRN COCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccncc1 ZINC000096200736 389051334 /nfs/dbraw/zinc/05/13/34/389051334.db2.gz MJYMISMYZMGWOL-RYUDHWBXSA-N 0 0 250.298 0.232 40 0 CCABRN CNC(=O)[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12 ZINC000096215901 389053017 /nfs/dbraw/zinc/05/30/17/389053017.db2.gz TZLBZMHGRGOYNN-KXUCPTDWSA-N 0 0 267.354 0.336 40 0 CCABRN CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)N3CCCC3)C[C@H]2O1 ZINC000096216520 389053166 /nfs/dbraw/zinc/05/31/66/389053166.db2.gz BBXFSRFOFYFCKW-SDDRHHMPSA-N 0 0 281.356 0.428 40 0 CCABRN CNC(=O)C[C@H]1C[C@H]2CN(C(=O)N3CCCC3)C[C@H]2O1 ZINC000096218082 389054032 /nfs/dbraw/zinc/05/40/32/389054032.db2.gz BBXFSRFOFYFCKW-QJPTWQEYSA-N 0 0 281.356 0.428 40 0 CCABRN O=C(CCO)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1 ZINC000096220128 389054499 /nfs/dbraw/zinc/05/44/99/389054499.db2.gz QOWVANHBLUYTBR-SMDDNHRTSA-N 0 0 292.339 0.031 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@@H]2CN(Cc3ccccn3)C[C@H]1O2 ZINC000096252798 389056812 /nfs/dbraw/zinc/05/68/12/389056812.db2.gz KIULRWGLHSCOAF-HZSPNIEDSA-N 0 0 275.352 0.759 40 0 CCABRN C[C@H](O)[C@@](Cl)(Br)S(C)(=O)=O ZINC000096519788 389063280 /nfs/dbraw/zinc/06/32/80/389063280.db2.gz XOYSGRBZJBUIOS-IMJSIDKUSA-N 0 0 251.529 0.699 40 0 CCABRN CCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@H]12 ZINC000306133460 389090403 /nfs/dbraw/zinc/09/04/03/389090403.db2.gz MMDNGPAFHISFHS-WCQGTBRESA-N 0 0 250.298 0.891 40 0 CCABRN CCO[C@H]1COC2(C1)CCN(S(=O)(=O)CC)CC2 ZINC000096048122 389043697 /nfs/dbraw/zinc/04/36/97/389043697.db2.gz BWIKAYRYVCHKBH-LLVKDONJSA-N 0 0 277.386 0.996 40 0 CCABRN C[C@@H]1NCCn2c(COCC(=O)N(C)C)cnc21 ZINC000096109727 389045048 /nfs/dbraw/zinc/04/50/48/389045048.db2.gz RMDGYTSHCQNFRP-VIFPVBQESA-N 0 0 252.318 0.152 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)C[C@@H]21 ZINC000108531996 389097961 /nfs/dbraw/zinc/09/79/61/389097961.db2.gz IHEMRFIFPXUBOE-KBPBESRZSA-N 0 0 278.356 0.242 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242701684 389202913 /nfs/dbraw/zinc/20/29/13/389202913.db2.gz WJUWMOHRWGGGEJ-SCRDCRAPSA-N 0 0 297.376 0.925 40 0 CCABRN CO[C@@H]1CO[C@@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 ZINC000247966964 389243326 /nfs/dbraw/zinc/24/33/26/389243326.db2.gz SNWGUFGPGVQXDK-LOWVWBTDSA-N 0 0 255.314 0.572 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1([NH3+])CO ZINC000252516045 389265185 /nfs/dbraw/zinc/26/51/85/389265185.db2.gz PPMBDLDMDCWVQA-QJPTWQEYSA-N 0 0 273.329 0.416 40 0 CCABRN CNC(=O)CN1CCN(C)[C@@H](c2ccc(OC)cc2)C1 ZINC000257322765 389269799 /nfs/dbraw/zinc/26/97/99/389269799.db2.gz WHIDZQYXYQTHMU-CQSZACIVSA-N 0 0 277.368 0.730 40 0 CCABRN CNC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000408787863 389376263 /nfs/dbraw/zinc/37/62/63/389376263.db2.gz AIURQSZRLHSBMT-SECBINFHSA-N 0 0 286.353 0.596 40 0 CCABRN CC[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C ZINC000408998453 389376575 /nfs/dbraw/zinc/37/65/75/389376575.db2.gz LWZXHKWFRMWLFA-IUCAKERBSA-N 0 0 287.360 0.670 40 0 CCABRN CCN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575421495 390839384 /nfs/dbraw/zinc/83/93/84/390839384.db2.gz QTUWFFYXNMDKJI-QWHCGFSZSA-N 0 0 287.356 0.806 40 0 CCABRN O=C(N[C@H]1C=CS(=O)(=O)C1)OCCN1CCCCC1 ZINC000575423607 390840380 /nfs/dbraw/zinc/84/03/80/390840380.db2.gz OVQUTWOMCFXLOM-NSHDSACASA-N 0 0 288.369 0.509 40 0 CCABRN CC(C)(C)NC(=S)NCCCN1CCOCC1 ZINC000035082130 397375858 /nfs/dbraw/zinc/37/58/58/397375858.db2.gz RHXLPZHNWXTRER-UHFFFAOYSA-N 0 0 259.419 0.971 40 0 CCABRN OC[C@@H]1O[C@@H](n2c(Cl)nc3ccccc32)[C@@H](O)[C@@H]1O ZINC000004823943 296554656 /nfs/dbraw/zinc/55/46/56/296554656.db2.gz INKPVXRUWGSVMM-ZRUFSTJUSA-N 0 0 284.699 0.301 40 0 CCABRN C[C@@H]1CC(=O)n2c(=O)/c(=C\c3ccccn3)sc2=N1 ZINC000035191125 287203784 /nfs/dbraw/zinc/20/37/84/287203784.db2.gz LTMBYBBKSFWGOR-RYGSOJJJSA-N 0 0 273.317 0.186 40 0 CCABRN Cc1ccnn1[C@H](C)C(=O)Nc1cn(C)nc1C(N)=O ZINC000002778302 169829213 /nfs/dbraw/zinc/82/92/13/169829213.db2.gz UFRQSEPVCUPFRD-MRVPVSSYSA-N 0 0 276.300 0.224 40 0 CCABRN COc1cc2ncn([C@H]3C[C@@H](O)[C@H](CO)O3)c2cc1OC ZINC000004824011 170023664 /nfs/dbraw/zinc/02/36/64/170023664.db2.gz NMELIIRNNKJYFR-DDTOSNHZSA-N 0 0 294.307 0.694 40 0 CCABRN OC[C@@H]1O[C@H](n2c(Cl)nc3ccccc32)[C@H](O)[C@@H]1O ZINC000004823936 170023816 /nfs/dbraw/zinc/02/38/16/170023816.db2.gz INKPVXRUWGSVMM-ZDCRXTMVSA-N 0 0 284.699 0.301 40 0 CCABRN OC[C@@H](O)[C@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1 ZINC000004962310 170045628 /nfs/dbraw/zinc/04/56/28/170045628.db2.gz JVGNUGXWTRLOLK-PVAVHDDUSA-N 0 0 288.343 0.894 40 0 CCABRN OC[C@@H](O)[C@@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1 ZINC000004962305 170045782 /nfs/dbraw/zinc/04/57/82/170045782.db2.gz JVGNUGXWTRLOLK-OIISXLGYSA-N 0 0 288.343 0.894 40 0 CCABRN CCn1c(CNC(=O)N2CCOCC2)nnc1SC ZINC000005001660 170053368 /nfs/dbraw/zinc/05/33/68/170053368.db2.gz SDPXIDJRYHYGFY-UHFFFAOYSA-N 0 0 285.373 0.562 40 0 CCABRN COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 ZINC000005186381 170074807 /nfs/dbraw/zinc/07/48/07/170074807.db2.gz UKBDXPSZFQKEHF-RNJOBUHISA-N 0 0 299.282 0.916 40 0 CCABRN CCOC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 ZINC000005575317 170115208 /nfs/dbraw/zinc/11/52/08/170115208.db2.gz FUFSZNLFYVQPMQ-LLVKDONJSA-N 0 0 287.337 0.197 40 0 CCABRN CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccccc2)[S@@]1=O ZINC000005602242 170118655 /nfs/dbraw/zinc/11/86/55/170118655.db2.gz ZRMMEMKMDKEFLL-XCLFUZPHSA-N 0 0 293.348 0.877 40 0 CCABRN CC(=O)OCCOCNC(=S)NCc1ccco1 ZINC000005664001 170125667 /nfs/dbraw/zinc/12/56/67/170125667.db2.gz QKFUNTWLUWYZSA-UHFFFAOYSA-N 0 0 272.326 0.781 40 0 CCABRN CCS[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2cncnc21 ZINC000005743320 170136100 /nfs/dbraw/zinc/13/61/00/170136100.db2.gz HRCCURJNTUXVFQ-WYFGTUCQSA-N 0 0 296.352 0.199 40 0 CCABRN CC1(C)C[C@@H]2[C@@H](C1)[C@@](C)(O)CC1=C([C@H](O)OC1=O)[C@@H]2O ZINC000005762435 170137997 /nfs/dbraw/zinc/13/79/97/170137997.db2.gz MWDNWQAVYQDZQI-MZLPJBTBSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN CCN(C)S(=O)(=O)c1csc(C(=O)NC)c1 ZINC000006680366 170225932 /nfs/dbraw/zinc/22/59/32/170225932.db2.gz CTVSCPCAAPSHCK-UHFFFAOYSA-N 0 0 262.356 0.748 40 0 CCABRN CCOCCCNC(=O)C(=O)NC1CCCCC1 ZINC000006957640 170258829 /nfs/dbraw/zinc/25/88/29/170258829.db2.gz RMGSTHYJQZZWSD-UHFFFAOYSA-N 0 0 256.346 0.978 40 0 CCABRN O=C(C=c1c(=O)[nH]c2ncnn21)Nc1ccc(Cl)cc1 ZINC000009287440 170370102 /nfs/dbraw/zinc/37/01/02/170370102.db2.gz IIOODXRWOOHEFX-WEVVVXLNSA-N 0 0 289.682 0.621 40 0 CCABRN O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000012199370 170472833 /nfs/dbraw/zinc/47/28/33/170472833.db2.gz PMFXUAJAZRYFIW-UHFFFAOYSA-N 0 0 294.332 0.781 40 0 CCABRN COc1ccc(CN(C(C)=O)[C@@H](C)C(=O)NCCO)cc1 ZINC000222971477 411738999 /nfs/dbraw/zinc/73/89/99/411738999.db2.gz XGSXBHCGSONZGA-NSHDSACASA-N 0 0 294.351 0.541 40 0 CCABRN COC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O ZINC000016454943 170698241 /nfs/dbraw/zinc/69/82/41/170698241.db2.gz TUBPEXYLNVFUNP-CYBMUJFWSA-N 0 0 280.255 0.766 40 0 CCABRN COC[C@@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000019936456 170933317 /nfs/dbraw/zinc/93/33/17/170933317.db2.gz SZKCDVUVUBJSJQ-SSDOTTSWSA-N 0 0 286.309 0.847 40 0 CCABRN COC(=O)C[C@@H]1CNN(c2nc(C)cc(C)n2)C1=O ZINC000022126915 171354713 /nfs/dbraw/zinc/35/47/13/171354713.db2.gz NMTMULNKFKYMPK-SECBINFHSA-N 0 0 264.285 0.124 40 0 CCABRN CN(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000022606552 171393709 /nfs/dbraw/zinc/39/37/09/171393709.db2.gz RVBILSUWEJTZKT-UHFFFAOYSA-N 0 0 286.309 0.245 40 0 CCABRN COCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000031497385 171639225 /nfs/dbraw/zinc/63/92/25/171639225.db2.gz RQPOFMZQEHCVNG-VIFPVBQESA-N 0 0 271.338 0.914 40 0 CCABRN COc1cccc(O[C@H](C)C(=O)N2CCN(C=O)CC2)c1 ZINC000038771215 174154551 /nfs/dbraw/zinc/15/45/51/174154551.db2.gz YXMRLTLGVGRWFB-GFCCVEGCSA-N 0 0 292.335 0.763 40 0 CCABRN CC(C)(C)NC(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040167500 174198825 /nfs/dbraw/zinc/19/88/25/174198825.db2.gz WOMTYHWUFZUGEP-SNVBAGLBSA-N 0 0 264.416 0.826 40 0 CCABRN CCN(CC)C(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040168462 174198916 /nfs/dbraw/zinc/19/89/16/174198916.db2.gz RZFUQWDQOXZNBG-JTQLQIEISA-N 0 0 264.416 0.780 40 0 CCABRN O=C(C[C@H]1Cn2ncnc2NC1=O)Nc1ccccn1 ZINC000040386625 174251892 /nfs/dbraw/zinc/25/18/92/174251892.db2.gz YSEXSSMXMLNECX-QMMMGPOBSA-N 0 0 272.268 0.270 40 0 CCABRN CCOC(=O)[C@H]1CC(=O)N(CCCN2CCOCC2)C1 ZINC000045958437 175389486 /nfs/dbraw/zinc/38/94/86/175389486.db2.gz FXPWPGYVGBEQRM-LBPRGKRZSA-N 0 0 284.356 0.120 40 0 CCABRN C[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(=O)NC1=O ZINC000064219567 175690836 /nfs/dbraw/zinc/69/08/36/175690836.db2.gz SRPKBOVPESNRSA-RNFRBKRXSA-N 0 0 286.284 0.698 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2ccncc2)C[C@@H](O)[C@H]1O)c1ccccn1 ZINC000072321616 176368789 /nfs/dbraw/zinc/36/87/89/176368789.db2.gz GTLCZMCKROXSMN-NMFUWQPSSA-N 0 0 299.330 0.484 40 0 biogenic,in-vitro CCABRN CCOC(=O)c1c(I)c(N)nn1C ZINC000072339489 176371555 /nfs/dbraw/zinc/37/15/55/176371555.db2.gz YFLFWERPIQSNLC-UHFFFAOYSA-N 0 0 295.080 0.784 40 0 CCABRN CCOC(=O)Cn1c2cccnc2n(CCOC)c1=O ZINC000072346850 176373090 /nfs/dbraw/zinc/37/30/90/176373090.db2.gz ODIIEIRYCGNUBC-UHFFFAOYSA-N 0 0 279.296 0.408 40 0 CCABRN CCC(=O)N1CCC[C@@H](c2cc(=O)[nH]c(N)n2)C1 ZINC000072361309 176377572 /nfs/dbraw/zinc/37/75/72/176377572.db2.gz MENZOKBQFURLBA-MRVPVSSYSA-N 0 0 250.302 0.468 40 0 CCABRN COC[C@H]1CN(C(C)=O)CCN(c2cc(C)ncn2)C1 ZINC000072376711 176385256 /nfs/dbraw/zinc/38/52/56/176385256.db2.gz UXCGQZYXAPAKBG-ZDUSSCGKSA-N 0 0 278.356 0.716 40 0 CCABRN CC(=O)N1CCN(c2cc(C)ncn2)C[C@H](CO)C1 ZINC000072376710 176385359 /nfs/dbraw/zinc/38/53/59/176385359.db2.gz MONDMDYPMGDPQY-GFCCVEGCSA-N 0 0 264.329 0.062 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072378225 176385692 /nfs/dbraw/zinc/38/56/92/176385692.db2.gz HPUXEFFMHUEGDE-ZDUSSCGKSA-N 0 0 264.329 0.408 40 0 CCABRN CN1CCO[C@@](C)(C(=O)N(CCO)Cc2ccccc2)C1 ZINC000072379350 176386374 /nfs/dbraw/zinc/38/63/74/176386374.db2.gz HBKJGFCKJNTJBX-MRXNPFEDSA-N 0 0 292.379 0.728 40 0 CCABRN COc1ccccc1CC(=O)N1CCO[C@](C)(C(N)=O)C1 ZINC000072379549 176386449 /nfs/dbraw/zinc/38/64/49/176386449.db2.gz VAIVHPXBEFCOGU-HNNXBMFYSA-N 0 0 292.335 0.341 40 0 CCABRN Cn1ccc(C(=O)N2CCO[C@@H](c3ccccn3)C2)cc1=O ZINC000072386106 176391244 /nfs/dbraw/zinc/39/12/44/176391244.db2.gz RDGHWSHYBPGEAK-CQSZACIVSA-N 0 0 299.330 0.994 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2cnccn2)c1 ZINC000072386243 176391812 /nfs/dbraw/zinc/39/18/12/176391812.db2.gz GHSYCHHVNDFQCY-LLVKDONJSA-N 0 0 293.352 0.736 40 0 CCABRN Cc1nc(CN2CCC[C@@H]2c2n[nH]cc2C(N)=O)no1 ZINC000072388593 176393185 /nfs/dbraw/zinc/39/31/85/176393185.db2.gz SZFSAQOYIYRVAD-SECBINFHSA-N 0 0 276.300 0.537 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NC(C)C)n2)o1 ZINC000072398324 176396374 /nfs/dbraw/zinc/39/63/74/176396374.db2.gz QZYZBQIQFQQTMT-UHFFFAOYSA-N 0 0 290.323 0.919 40 0 CCABRN CNS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1 ZINC000048398606 260656491 /nfs/dbraw/zinc/65/64/91/260656491.db2.gz GXAIQPNBUFEJAW-UHFFFAOYSA-N 0 0 298.364 0.376 40 0 CCABRN COC(=O)c1cnc2nc(C(F)(F)F)nn2c1N ZINC000038701076 277448361 /nfs/dbraw/zinc/44/83/61/277448361.db2.gz HGJRBJYUANXRRA-UHFFFAOYSA-N 0 0 261.163 0.512 40 0 CCABRN CC(=O)OC1=CN(C)S(=O)(=O)[C@H]2C=CS[C@H]12 ZINC000019894211 278218057 /nfs/dbraw/zinc/21/80/57/278218057.db2.gz UUTGXUIZRQYJTD-DTWKUNHWSA-N 0 0 261.324 0.664 40 0 CCABRN CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(CO)C1=O ZINC000001687640 279062617 /nfs/dbraw/zinc/06/26/17/279062617.db2.gz VBBSHWTZVZMKHA-QWRGUYRKSA-N 0 0 256.346 0.724 40 0 CCABRN Cc1nnc2n1N[C@H](c1ccccc1)[C@H](C(N)=O)S2 ZINC000027028187 279242011 /nfs/dbraw/zinc/24/20/11/279242011.db2.gz TTZGNYBGCUGRKJ-NXEZZACHSA-N 0 0 275.337 0.831 40 0 CCABRN NC(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1 ZINC000096067076 279566291 /nfs/dbraw/zinc/56/62/91/279566291.db2.gz BSOHWXKIYRTRTR-SNVBAGLBSA-N 0 0 260.301 0.290 40 0 CCABRN Nc1c(S(=O)(=O)c2ccc(F)cc2)nnc2ncnn21 ZINC000095533218 279694801 /nfs/dbraw/zinc/69/48/01/279694801.db2.gz JRAYZEGKWQQCKU-UHFFFAOYSA-N 0 0 294.271 0.073 40 0 CCABRN O=C1Nc2nc(N3CCCCC3)nc3c2[C@H]1CC(=O)N3 ZINC000013637571 280305142 /nfs/dbraw/zinc/30/51/42/280305142.db2.gz COKJDLITAIXVBR-SSDOTTSWSA-N 0 0 273.296 0.845 40 0 CCABRN Cc1cc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)[nH]n1 ZINC000108534661 280335003 /nfs/dbraw/zinc/33/50/03/280335003.db2.gz AGFWVULLCHGDJR-RYUDHWBXSA-N 0 0 264.329 0.263 40 0 CCABRN CN1CCN(NC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1 ZINC000005245559 290048820 /nfs/dbraw/zinc/04/88/20/290048820.db2.gz MLROMJDJCVCART-CABCVRRESA-N 0 0 295.383 0.387 40 0 CCABRN Nc1ncc2[nH]c(I)nc2n1 ZINC000008627298 295371655 /nfs/dbraw/zinc/37/16/55/295371655.db2.gz CVJNKZJOLIFTQX-UHFFFAOYSA-N 0 0 261.026 0.540 40 0 CCABRN COc1ccccc1[C@@H]1CN(C(C)=O)CCN1CC(N)=O ZINC000072366599 295392184 /nfs/dbraw/zinc/39/21/84/295392184.db2.gz QHZJZUVIZPWFSJ-ZDUSSCGKSA-N 0 0 291.351 0.386 40 0 CCABRN CS(=O)(=O)N1CCC2(CC1)C(=O)N[C@H]2c1ccccc1 ZINC000096080430 295514862 /nfs/dbraw/zinc/51/48/62/295514862.db2.gz XOHBSITTWFAEGY-LBPRGKRZSA-N 0 0 294.376 0.899 40 0 CCABRN Cc1cc(O)c(I)c(=O)[nH]1 ZINC000225733114 301369917 /nfs/dbraw/zinc/36/99/17/301369917.db2.gz RKJLDTGXUKKIJS-UHFFFAOYSA-N 0 0 251.023 0.994 40 0 CCABRN Cc1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000217412432 302104401 /nfs/dbraw/zinc/10/44/01/302104401.db2.gz SBDCJNORBUMVCU-ONGXEEELSA-N 0 0 282.390 0.855 40 0 CCABRN Cc1noc([C@@]2(C)CCCN2S(=O)(=O)N(C)C)n1 ZINC000257344055 302854439 /nfs/dbraw/zinc/85/44/39/302854439.db2.gz ZVPGLUFCQGBYFA-SNVBAGLBSA-N 0 0 274.346 0.495 40 0 CCABRN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218071245 333126211 /nfs/dbraw/zinc/12/62/11/333126211.db2.gz YMHJIJLGGOWUDY-AGIUHOORSA-N 0 0 285.365 0.143 40 0 CCABRN CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCCCO ZINC000222743581 526499925 /nfs/dbraw/zinc/49/99/25/526499925.db2.gz NGUSZSXRJFMGTA-LBPRGKRZSA-N 0 0 278.352 0.922 40 0 CCABRN CCOc1ccc(C(N)=O)cc1S(=O)(=O)NC(C)C ZINC000408700251 528412481 /nfs/dbraw/zinc/41/24/81/528412481.db2.gz BUMWVURBOLEIPP-UHFFFAOYSA-N 0 0 286.353 0.871 40 0 CCABRN CCOC(=O)C1=C(C)NC(=N[N+](=O)[O-])N[C@@H]1c1ccco1 ZINC000408731924 528617789 /nfs/dbraw/zinc/61/77/89/528617789.db2.gz QVLBMLYUOSLYTR-SNVBAGLBSA-N 0 0 294.267 0.898 40 0 CCABRN CCCn1cc(N)c(C(=O)NCCCN2CCOCC2)n1 ZINC000685936540 567103179 /nfs/dbraw/zinc/10/31/79/567103179.db2.gz DVUFNGWYCRKNMZ-UHFFFAOYSA-N 0 0 295.387 0.327 40 0 CCABRN C[C@@H]1CCC(O)=C(C(=O)C[C@@H]2CC(=O)NC2=O)C1 ZINC000100250535 230391751 /nfs/dbraw/zinc/39/17/51/230391751.db2.gz UTGHRSAEFPGUFV-HLTSFMKQSA-N 0 0 251.282 0.614 40 0 CCABRN C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCCCO ZINC000170387397 230395072 /nfs/dbraw/zinc/39/50/72/230395072.db2.gz BIXCLZPLOHRXBP-RYUDHWBXSA-N 0 0 270.373 0.960 40 0 CCABRN CCS(=O)(=O)N1Cc2cnn(C)c2[C@H](COC)C1 ZINC000096060046 185081556 /nfs/dbraw/zinc/08/15/56/185081556.db2.gz CEWMBYUTGVVURG-JTQLQIEISA-N 0 0 273.358 0.315 40 0 CCABRN O=C1NCCC12CCN(S(=O)(=O)C1CC1)CC2 ZINC000096071145 185086846 /nfs/dbraw/zinc/08/68/46/185086846.db2.gz SXKXGAREROOQIH-UHFFFAOYSA-N 0 0 258.343 0.081 40 0 CCABRN O=C(CO)N1CCC[C@]2(C[C@H](Nc3cccnc3)CO2)C1 ZINC000096073865 185087885 /nfs/dbraw/zinc/08/78/85/185087885.db2.gz NMQGIJUYNGKKJX-ZFWWWQNUSA-N 0 0 291.351 0.636 40 0 CCABRN CS(=O)(=O)N1CCc2onc(Cn3cccn3)c2C1 ZINC000096084864 185092549 /nfs/dbraw/zinc/09/25/49/185092549.db2.gz DNCWFGLASNCWPV-UHFFFAOYSA-N 0 0 282.325 0.237 40 0 CCABRN O=C(c1ccc[nH]1)N1C[C@H]2C[C@@H]1[C@@H]2C(=O)N1CCOCC1 ZINC000096083456 185092749 /nfs/dbraw/zinc/09/27/49/185092749.db2.gz OCIPEXUIBHZRCX-RAIGVLPGSA-N 0 0 289.335 0.334 40 0 CCABRN CN(C)C(=O)N1Cc2nnn(C)c2[C@@H](COCC2CC2)C1 ZINC000096100113 185098077 /nfs/dbraw/zinc/09/80/77/185098077.db2.gz UIQUPFXKMHITJW-LLVKDONJSA-N 0 0 293.371 0.823 40 0 CCABRN COCC(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1 ZINC000096108848 185099587 /nfs/dbraw/zinc/09/95/87/185099587.db2.gz YYBBDXBYMXLHMO-DOMZBBRYSA-N 0 0 292.335 0.582 40 0 CCABRN CCC[NH+]1CCC(n2nccc(C(=O)[O-])c2=O)CC1 ZINC000095097645 349589779 /nfs/dbraw/zinc/58/97/79/349589779.db2.gz KLCKCKDEXUPEQR-UHFFFAOYSA-N 0 0 265.313 0.988 40 0 CCABRN COCC(=O)N1CC[C@@]2(C1)CCCN(c1ncccn1)C2 ZINC000096158281 349618090 /nfs/dbraw/zinc/61/80/90/349618090.db2.gz JPYLINXFRNKGDM-OAHLLOKOSA-N 0 0 290.367 0.942 40 0 CCABRN CCOC(=O)Cn1c(=O)n(C(C)C)s/c1=N\C ZINC000103693348 349703616 /nfs/dbraw/zinc/70/36/16/349703616.db2.gz UAWCDZDLJHXEJQ-LUAWRHEFSA-N 0 0 259.331 0.386 40 0 CCABRN N=c1c2cnn(-c3ccc4c(c3)OCO4)c2ncn1N ZINC000103707116 349704131 /nfs/dbraw/zinc/70/41/31/349704131.db2.gz FBOGJEVCSDSRKG-UHFFFAOYSA-N 0 0 270.252 0.144 40 0 CCABRN CCOCC[C@@H]1CCOC12CN(C(=O)COC)C2 ZINC000306127571 201839213 /nfs/dbraw/zinc/83/92/13/201839213.db2.gz GCJNYAMELFPVOQ-LLVKDONJSA-N 0 0 257.330 0.677 40 0 CCABRN O=CN1CCN(C(=O)C(F)(F)Br)CC1 ZINC000085397094 179049632 /nfs/dbraw/zinc/04/96/32/179049632.db2.gz XHCQZKOCTQGTGP-UHFFFAOYSA-N 0 0 271.061 0.275 40 0 CCABRN CCOC(=O)Cn1c2ccccc2c(=O)n(C)c1=O ZINC000085396728 179049284 /nfs/dbraw/zinc/04/92/84/179049284.db2.gz IDJCXBOPOIIFMA-UHFFFAOYSA-N 0 0 262.265 0.263 40 0 CCABRN CCNC(=O)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1 ZINC000085436105 179062829 /nfs/dbraw/zinc/06/28/29/179062829.db2.gz CTXKBBHNLMQKCM-GFCCVEGCSA-N 0 0 296.371 0.317 40 0 biogenic,in-vitro CCABRN O=C(COc1ccc(Cl)cc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468851 179073873 /nfs/dbraw/zinc/07/38/73/179073873.db2.gz RJRQGUGPYMOEMO-IRUJWGPZSA-N 0 0 299.754 0.967 40 0 CCABRN O=C(Cc1ccc(F)cc1)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085469025 179074007 /nfs/dbraw/zinc/07/40/07/179074007.db2.gz JGQLXTFGRUHZEI-CYZMBNFOSA-N 0 0 267.300 0.616 40 0 CCABRN Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257308810 302112355 /nfs/dbraw/zinc/11/23/55/302112355.db2.gz TYESMPQBVKNEBA-CKYFFXLPSA-N 0 0 271.338 0.158 40 0 CCABRN CNc1cc(C)nc([C@H]2COCCN2C(=O)COC)n1 ZINC000257258441 290838517 /nfs/dbraw/zinc/83/85/17/290838517.db2.gz KTWFEJUVQHMMSF-SNVBAGLBSA-N 0 0 280.328 0.373 40 0 CCABRN CC(C)n1nnnc1SCC(=O)N1CCOCC1 ZINC000001357601 347954073 /nfs/dbraw/zinc/95/40/73/347954073.db2.gz TULBXDSXPSSFKE-UHFFFAOYSA-N 0 0 271.346 0.205 40 0 CCABRN CCC[C@H](C)C1(C[C@H](C)O)C(=O)NC(=O)NC1=O ZINC000001565294 347956602 /nfs/dbraw/zinc/95/66/02/347956602.db2.gz LEAROGYCWPDCOS-YUMQZZPRSA-N 0 0 256.302 0.546 40 0 CCABRN CCN1c2ccccc2S(=O)(=O)N=C1NCCO ZINC000001589167 347957890 /nfs/dbraw/zinc/95/78/90/347957890.db2.gz VSHPSFFNUPOGJQ-UHFFFAOYSA-N 0 0 269.326 0.153 40 0 CCABRN CCCCO[C@@H]1NC(=O)NC(=O)[C@]1(F)C(=O)OCC ZINC000001589585 347957922 /nfs/dbraw/zinc/95/79/22/347957922.db2.gz QYIJQWZDUJULHZ-GZMMTYOYSA-N 0 0 276.264 0.240 40 0 CCABRN O=C(Nc1ccn(CCO)c(=O)n1)c1ccccc1 ZINC000001625221 347958729 /nfs/dbraw/zinc/95/87/29/347958729.db2.gz LEWNNNUHFLWVBM-UHFFFAOYSA-N 0 0 259.265 0.488 40 0 CCABRN CCOC(=O)c1cccc(N(CCO)CCO)c1 ZINC000001680287 347960109 /nfs/dbraw/zinc/96/01/09/347960109.db2.gz CNNDPUZSTQEOKN-UHFFFAOYSA-N 0 0 253.298 0.654 40 0 CCABRN CC[C@@](SCC(N)=O)(C(N)=O)c1ccccc1 ZINC000002046530 347964520 /nfs/dbraw/zinc/96/45/20/347964520.db2.gz KTRYGOHIGFWGSZ-LBPRGKRZSA-N 0 0 252.339 0.996 40 0 CCABRN Cn1c2c(c(=O)c3ccccc31)C[C@H]([C@](C)(O)CO)O2 ZINC000002131836 347964724 /nfs/dbraw/zinc/96/47/24/347964724.db2.gz FKPYMOUOELMBKI-IUODEOHRSA-N 0 0 275.304 0.585 40 0 biogenic CCABRN CCCCC[C@@H](O)CCCC(=O)OC[C@H](O)CO ZINC000002557905 347968893 /nfs/dbraw/zinc/96/88/93/347968893.db2.gz ILJDYMFZBMWGGZ-VXGBXAGGSA-N 0 0 262.346 0.994 40 0 endogenous,in-man CCABRN [NH3+][C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-] ZINC000002556529 347969100 /nfs/dbraw/zinc/96/91/00/347969100.db2.gz JBOHJUDJUVTRCF-JTQLQIEISA-N 0 0 268.338 0.448 40 0 CCABRN COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1O ZINC000008163603 348011150 /nfs/dbraw/zinc/01/11/50/348011150.db2.gz ZFSDNVFAIPLMDV-YWEYNIOJSA-N 0 0 261.237 0.503 40 0 CCABRN COCc1ccc(C(=O)N2CCN(C=O)CC2)cc1 ZINC000008558177 348012830 /nfs/dbraw/zinc/01/28/30/348012830.db2.gz DLBUMFPJKHRUFI-UHFFFAOYSA-N 0 0 262.309 0.747 40 0 CCABRN CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000019596943 348065612 /nfs/dbraw/zinc/06/56/12/348065612.db2.gz ODVQGHCXFBAXOD-CYBMUJFWSA-N 0 0 287.363 0.814 40 0 CCABRN Cc1cc2ncc(C(=O)N(C)CC3(C)COC3)c(N)n2n1 ZINC000019655960 348066648 /nfs/dbraw/zinc/06/66/48/348066648.db2.gz KQTJJUZXZRMVGF-UHFFFAOYSA-N 0 0 289.339 0.728 40 0 CCABRN CC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)NC2(C)CCC2)C1 ZINC000019701761 348067325 /nfs/dbraw/zinc/06/73/25/348067325.db2.gz FGAYJQGEOVIRBH-LBPRGKRZSA-N 0 0 290.367 0.925 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN(C(=O)CCc2nc(C)no2)C1 ZINC000019745946 348068149 /nfs/dbraw/zinc/06/81/49/348068149.db2.gz ABZQXYDWOHGLCU-AWEZNQCLSA-N 0 0 294.355 0.685 40 0 CCABRN CN1CCN(C(=O)c2cnc(-c3ccccc3)[nH]c2=O)CC1 ZINC000019937282 348074270 /nfs/dbraw/zinc/07/42/70/348074270.db2.gz ATXRCPKEMHNTIR-UHFFFAOYSA-N 0 0 298.346 0.825 40 0 CCABRN C/C=C/C(=O)NCCN1CCN(C(=O)/C=C\C)CC1 ZINC000017300807 348053871 /nfs/dbraw/zinc/05/38/71/348053871.db2.gz UEPDQEHSYFDDDK-UZNMPDEFSA-N 0 0 265.357 0.399 40 0 CCABRN C[C@H](C(=O)N1CCn2cnnc2C1)n1nnc2ccccc21 ZINC000019079537 348058143 /nfs/dbraw/zinc/05/81/43/348058143.db2.gz GMFVIGRTPYPWML-SNVBAGLBSA-N 0 0 297.322 0.626 40 0 CCABRN Cn1ccnc1CNC(=O)c1nn(C)c(=O)c2ccccc21 ZINC000019291517 348058920 /nfs/dbraw/zinc/05/89/20/348058920.db2.gz LVJPVNOLQZLXEE-UHFFFAOYSA-N 0 0 297.318 0.597 40 0 CCABRN CC(C)(C)OC(=O)N1CCN(CC(=O)NC2CC2)CC1 ZINC000030822995 348120567 /nfs/dbraw/zinc/12/05/67/348120567.db2.gz FOKNMRNYUJNELX-UHFFFAOYSA-N 0 0 283.372 0.818 40 0 CCABRN O=C(c1ccco1)N1CCN(C(=O)c2cnccn2)CC1 ZINC000027159122 348097700 /nfs/dbraw/zinc/09/77/00/348097700.db2.gz SLRNDIVIZVKISY-UHFFFAOYSA-N 0 0 286.291 0.668 40 0 CCABRN CCN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000037487438 348189276 /nfs/dbraw/zinc/18/92/76/348189276.db2.gz IHKZRZOJHPJARO-STQMWFEESA-N 0 0 269.366 0.666 40 0 CCABRN O=c1[nH]c2ccccc2n1[C@@H]1CCS(=O)(=O)C1 ZINC000041322042 348250856 /nfs/dbraw/zinc/25/08/56/348250856.db2.gz MQBADISJZHERPX-MRVPVSSYSA-N 0 0 252.295 0.689 40 0 CCABRN C[C@H](Oc1cccc(N)c1)C(=O)N1CCN(C)CC1 ZINC000041356678 348252446 /nfs/dbraw/zinc/25/24/46/348252446.db2.gz IJRBLQSIPYHWSX-NSHDSACASA-N 0 0 263.341 0.810 40 0 CCABRN NC(=O)C[C@@H](C(N)=O)c1ccc(Br)cc1 ZINC000057351418 348607659 /nfs/dbraw/zinc/60/76/59/348607659.db2.gz MXTAQNFXYQWPTC-MRVPVSSYSA-N 0 0 271.114 0.893 40 0 CCABRN CNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1 ZINC000072241792 348916752 /nfs/dbraw/zinc/91/67/52/348916752.db2.gz UJRBJCPSHZLPIW-RYUDHWBXSA-N 0 0 266.272 0.470 40 0 CCABRN O=C(Cn1cnc2ccccc21)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162198 349025806 /nfs/dbraw/zinc/02/58/06/349025806.db2.gz XEAMJJQQGNHNNQ-BXKDBHETSA-N 0 0 271.276 0.563 40 0 CCABRN COC(=O)C[C@H](NC(=O)Nc1ccccc1)C(=O)OC ZINC000255188009 352542100 /nfs/dbraw/zinc/54/21/00/352542100.db2.gz IGTKEQIZHMACEF-JTQLQIEISA-N 0 0 280.280 0.913 40 0 CCABRN [NH3+][C@@H](Cc1ccc(N(CCO)CCCl)cc1)C(=O)[O-] ZINC000136826625 350429442 /nfs/dbraw/zinc/42/94/42/350429442.db2.gz CPWJECQKVRUIOI-LBPRGKRZSA-N 0 0 286.759 0.679 40 0 CCABRN CC(C)OC(=O)[C@H](O)S[C@@H](O)C(=O)OC(C)C ZINC000148461172 350474282 /nfs/dbraw/zinc/47/42/82/350474282.db2.gz VZTSCGWDKBJGPK-NXEZZACHSA-N 0 0 266.315 0.260 40 0 CCABRN O=C(C1CCCCC1)N(CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000217343882 351946492 /nfs/dbraw/zinc/94/64/92/351946492.db2.gz WDWAIDWQCPUSLF-GFCCVEGCSA-N 0 0 289.397 0.575 40 0 CCABRN CCOC(=O)N([C@H]1CCS(=O)(=O)C1)C(C)(C)CO ZINC000217357055 351946810 /nfs/dbraw/zinc/94/68/10/351946810.db2.gz WGRHEBGYCKVYIK-VIFPVBQESA-N 0 0 279.358 0.403 40 0 CCABRN CCOC[C@@]1(N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218017113 351953098 /nfs/dbraw/zinc/95/30/98/351953098.db2.gz XWFDPLGRPJXWEH-RWMBFGLXSA-N 0 0 269.366 0.931 40 0 CCABRN Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218249067 351956193 /nfs/dbraw/zinc/95/61/93/351956193.db2.gz OJHIAMYBXQIIKY-LOWVWBTDSA-N 0 0 283.349 0.535 40 0 CCABRN CCn1c2ccc(S(N)(=O)=O)cc2sc1=O ZINC000225685872 352010825 /nfs/dbraw/zinc/01/08/25/352010825.db2.gz OWLFQEAREMFUKA-UHFFFAOYSA-N 0 0 258.324 0.730 40 0 CCABRN COCCNC(=O)c1cc(N)ccc1NCCOC ZINC000225457552 352005005 /nfs/dbraw/zinc/00/50/05/352005005.db2.gz BPARIKPVGNCYFF-UHFFFAOYSA-N 0 0 267.329 0.703 40 0 CCABRN Cc1ccc2nc(O)c(C(=O)NC3CC3)c(=O)n2c1 ZINC000226821626 352034934 /nfs/dbraw/zinc/03/49/34/352034934.db2.gz SEDFUBQEFOBDJS-UHFFFAOYSA-N 0 0 259.265 0.601 40 0 CCABRN CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@]12O ZINC000229938497 352097692 /nfs/dbraw/zinc/09/76/92/352097692.db2.gz BWUOMAQMSRDZPZ-BOVGIHKQSA-N 0 0 282.336 0.379 40 0 biogenic,in-vitro CCABRN O=C(COC(=O)CCn1cnnn1)Nc1ccc(F)cc1 ZINC000247764644 352425245 /nfs/dbraw/zinc/42/52/45/352425245.db2.gz JREYEEBSLWYTPF-UHFFFAOYSA-N 0 0 293.258 0.384 40 0 CCABRN CC(=O)Oc1ccccc1C(=O)OCC(=O)OCO ZINC000263583674 352593851 /nfs/dbraw/zinc/59/38/51/352593851.db2.gz SRHJEUCEEXORFU-UHFFFAOYSA-N 0 0 268.221 0.262 40 0 CCABRN CCN1C[C@@H](C(=O)N=c2nc[nH]n2C(C)(C)C)CC1=O ZINC000330426849 354353884 /nfs/dbraw/zinc/35/38/84/354353884.db2.gz JYOVDBNUZMEVJY-VIFPVBQESA-N 0 0 279.344 0.262 40 0 CCABRN CO[C@@H]1CCOC2(CN(S(=O)(=O)c3cccnc3)C2)C1 ZINC000575403718 359042910 /nfs/dbraw/zinc/04/29/10/359042910.db2.gz JZRYSLIGEDIUQR-LLVKDONJSA-N 0 0 298.364 0.650 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(c2cnccn2)C1 ZINC000585277418 359259975 /nfs/dbraw/zinc/25/99/75/359259975.db2.gz WGRIPRNCGXMTEZ-CYBMUJFWSA-N 0 0 264.329 0.334 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(C(=O)c1ccoc1)C2 ZINC000585094758 359246299 /nfs/dbraw/zinc/24/62/99/359246299.db2.gz LINLMPMRPSXVRW-SNVBAGLBSA-N 0 0 261.281 0.573 40 0 CCABRN O=C(C1CC(O)C1)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000585107675 359249029 /nfs/dbraw/zinc/24/90/29/359249029.db2.gz QGRIXRHXPORLTB-TUUUFIMRSA-N 0 0 278.352 0.369 40 0 CCABRN CO[C@@H]1CO[C@@]2(C1)CCCN(C(=O)c1ccnn1C)C2 ZINC000585102811 359249275 /nfs/dbraw/zinc/24/92/75/359249275.db2.gz IOWOJJPZGCEKSI-SMDDNHRTSA-N 0 0 279.340 0.830 40 0 CCABRN CNC(=O)CC[C@]1(OC)CCCN(Cc2cc[nH]n2)C1 ZINC000585277429 359259625 /nfs/dbraw/zinc/25/96/25/359259625.db2.gz WJYWVNVFZRRNAW-CQSZACIVSA-N 0 0 280.372 0.917 40 0 CCABRN NC(=O)CN1CCC[C@H](O)[C@@H]1Cc1ccc(F)cc1 ZINC000585269411 359255906 /nfs/dbraw/zinc/25/59/06/359255906.db2.gz SNWCTBWFGVGTRW-STQMWFEESA-N 0 0 266.316 0.679 40 0 CCABRN NC(=O)CCN1CCO[C@](CO)(Cc2ccc(F)cc2)C1 ZINC000585269348 359256507 /nfs/dbraw/zinc/25/65/07/359256507.db2.gz PYCIXAVEXVYCDR-OAHLLOKOSA-N 0 0 296.342 0.307 40 0 CCABRN Cc1ccccc1C[C@@]1(CO)CN(S(C)(=O)=O)CCO1 ZINC000585275684 359257831 /nfs/dbraw/zinc/25/78/31/359257831.db2.gz ICNBFLSDFFNYKQ-AWEZNQCLSA-N 0 0 299.392 0.560 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccnc(C)c2)[C@@H]1O ZINC000585286596 359260517 /nfs/dbraw/zinc/26/05/17/359260517.db2.gz MOWLMWQZYMVRBQ-UPJWGTAASA-N 0 0 280.324 0.237 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)C(C)(C)OC)[C@@H]1OC ZINC000585288017 359261597 /nfs/dbraw/zinc/26/15/97/359261597.db2.gz MQSSXMXXIUQNHX-MXWKQRLJSA-N 0 0 275.345 0.299 40 0 CCABRN CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1SC ZINC000217360554 189708964 /nfs/dbraw/zinc/70/89/64/189708964.db2.gz WSOXUCRZIWSQLU-RQJHMYQMSA-N 0 0 253.345 0.261 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218247998 189713792 /nfs/dbraw/zinc/71/37/92/189713792.db2.gz UBFDHNFSAITZBH-MBNYWOFBSA-N 0 0 297.376 0.766 40 0 CCABRN O=C([C@H]1CCCO1)N1CC[C@@]2(C[C@@H](n3cnnc3)CO2)C1 ZINC000096072864 296112420 /nfs/dbraw/zinc/11/24/20/296112420.db2.gz JQCDWYAKPZGKJA-YRGRVCCFSA-N 0 0 292.339 0.390 40 0 CCABRN O=C(c1ccno1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257212624 190012884 /nfs/dbraw/zinc/01/28/84/190012884.db2.gz CEGYVUDBTDZIBT-DGCLKSJQSA-N 0 0 274.276 0.939 40 0 CCABRN CN1CCN(C(=O)CCc2ccccc2)C[C@H]1C(N)=O ZINC000257214877 190013292 /nfs/dbraw/zinc/01/32/92/190013292.db2.gz CNVGPSBBJGZJNQ-ZDUSSCGKSA-N 0 0 275.352 0.247 40 0 CCABRN O=C(CN1CCC[C@@H](c2cnccn2)C1)N1CCOCC1 ZINC000257219539 190013694 /nfs/dbraw/zinc/01/36/94/190013694.db2.gz DHDNEXSANZYXSB-CYBMUJFWSA-N 0 0 290.367 0.515 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)COc2cccc(F)c2)[C@H]1O ZINC000257219674 190013773 /nfs/dbraw/zinc/01/37/73/190013773.db2.gz DHQJGTVLTXMOHU-YRGRVCCFSA-N 0 0 283.299 0.859 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2cc3ccccc3[nH]2)CCO1 ZINC000257228774 190016236 /nfs/dbraw/zinc/01/62/36/190016236.db2.gz FVDVXXNQNRHQGX-OAHLLOKOSA-N 0 0 287.319 0.884 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@H](c2ccncn2)C1 ZINC000257232509 190017093 /nfs/dbraw/zinc/01/70/93/190017093.db2.gz GLDBZVKALBAZBV-ZDUSSCGKSA-N 0 0 290.367 0.515 40 0 CCABRN O=S(=O)(N1CCCC1)N1CCC[C@@H](c2cnccn2)C1 ZINC000257253531 190020517 /nfs/dbraw/zinc/02/05/17/190020517.db2.gz JZHQWGIUFOLNEY-GFCCVEGCSA-N 0 0 296.396 0.997 40 0 CCABRN O=C(Cn1cccn1)N1CCC[C@H](c2ccnc(=O)[nH]2)C1 ZINC000257247281 190018966 /nfs/dbraw/zinc/01/89/66/190018966.db2.gz IYHFLHGQSUFCKV-NSHDSACASA-N 0 0 287.323 0.785 40 0 CCABRN Cc1nc([C@H]2CN(Cc3cncn3C)CCO2)cc(=O)[nH]1 ZINC000257265575 190023006 /nfs/dbraw/zinc/02/30/06/190023006.db2.gz LZGARWHVGZWOIK-CYBMUJFWSA-N 0 0 289.339 0.798 40 0 CCABRN O=C(Cn1cccnc1=O)N1CCC[C@H](c2cnccn2)C1 ZINC000257271549 190024223 /nfs/dbraw/zinc/02/42/23/190024223.db2.gz MYTKNWBMBHPFBB-LBPRGKRZSA-N 0 0 299.334 0.440 40 0 CCABRN NC(=O)[C@]1(c2cnccn2)CCCN1Cc1ccncc1 ZINC000257261667 190022667 /nfs/dbraw/zinc/02/26/67/190022667.db2.gz LIIUKYPECDBNEY-OAHLLOKOSA-N 0 0 283.335 0.848 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2ncccc2C)CCO1 ZINC000257261816 190022749 /nfs/dbraw/zinc/02/27/49/190022749.db2.gz LIXGVOSIHBKTLB-AWEZNQCLSA-N 0 0 277.324 0.367 40 0 CCABRN Nc1nccnc1C[C@@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000257281611 190026260 /nfs/dbraw/zinc/02/62/60/190026260.db2.gz OQCQZLBNXPJDOD-NSHDSACASA-N 0 0 298.350 0.944 40 0 CCABRN CCn1nc(NC(=O)[C@@]2(C)CN(C(C)=O)CCO2)cc1C ZINC000257291745 190027971 /nfs/dbraw/zinc/02/79/71/190027971.db2.gz QIKZHEWYYPUPAQ-CQSZACIVSA-N 0 0 294.355 0.787 40 0 CCABRN COC(=O)CC(=O)Cn1nc(OC)c2ccccc2c1=O ZINC000257294319 190028451 /nfs/dbraw/zinc/02/84/51/190028451.db2.gz QTOGEOIDQMDKMC-UHFFFAOYSA-N 0 0 290.275 0.537 40 0 CCABRN Cc1ccc(C(=O)N2CCN(C(C)C)C[C@@H]2C(N)=O)cn1 ZINC000257297614 190029885 /nfs/dbraw/zinc/02/98/85/190029885.db2.gz RIDAMRXRVLQFDO-CYBMUJFWSA-N 0 0 290.367 0.410 40 0 CCABRN Cn1cc(C(=O)N2CCOC[C@@H]2c2cc[nH]n2)cn1 ZINC000257301856 190030687 /nfs/dbraw/zinc/03/06/87/190030687.db2.gz SAGGJNPKZRAKNO-LLVKDONJSA-N 0 0 261.285 0.357 40 0 CCABRN CC(=O)NCc1c[nH]c([C@H]2CCN(c3cnccn3)C2)n1 ZINC000257304617 190030703 /nfs/dbraw/zinc/03/07/03/190030703.db2.gz SMJRYFBVPCSPDK-NSHDSACASA-N 0 0 286.339 0.830 40 0 CCABRN COCc1c(C)onc1C(=O)N[C@@H]1CCC[C@@H](OC)[C@@H]1O ZINC000257309253 190031331 /nfs/dbraw/zinc/03/13/31/190031331.db2.gz UAFVKHQPHFUWCX-NQBHXWOUSA-N 0 0 298.339 0.788 40 0 CCABRN CNC(=O)CN1CCC[C@H](c2ccnc(=O)[nH]2)C1 ZINC000257316729 190032427 /nfs/dbraw/zinc/03/24/27/190032427.db2.gz VGSMJBOVJISVBY-VIFPVBQESA-N 0 0 250.302 0.108 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@@H](Cc2nccnc2N)C1 ZINC000257317444 190033081 /nfs/dbraw/zinc/03/30/81/190033081.db2.gz VJTWROZNAGNYGH-JTQLQIEISA-N 0 0 299.400 0.120 40 0 CCABRN CCC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)C1 ZINC000257329293 190034996 /nfs/dbraw/zinc/03/49/96/190034996.db2.gz XJFGLRCVHJBFNZ-JTQLQIEISA-N 0 0 276.340 0.767 40 0 CCABRN CCc1cc(C(=O)N2CCO[C@@](C)(C(=O)NC)C2)no1 ZINC000257328524 190035121 /nfs/dbraw/zinc/03/51/21/190035121.db2.gz XGAMXRWMLRXWSG-CYBMUJFWSA-N 0 0 281.312 0.214 40 0 CCABRN O=C(CCCc1cn[nH]c1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257333296 190035671 /nfs/dbraw/zinc/03/56/71/190035671.db2.gz YAZJMOOIAJHGGU-ZFWWWQNUSA-N 0 0 293.367 0.875 40 0 CCABRN Cc1cn(C)c([C@H]2CCN(C(=O)Cn3cccn3)C2)n1 ZINC000257335006 190036001 /nfs/dbraw/zinc/03/60/01/190036001.db2.gz YIGZMAHAGLWQAY-LBPRGKRZSA-N 0 0 273.340 0.941 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)=O)C[C@@H]1NC(=O)CC1CCCC1 ZINC000257338020 190036205 /nfs/dbraw/zinc/03/62/05/190036205.db2.gz YVMFIWBALGKEJA-OLZOCXBDSA-N 0 0 295.383 0.276 40 0 CCABRN Cc1cc(C(=O)N2CCC3(CNC(=O)C3)CC2)no1 ZINC000091410332 291687434 /nfs/dbraw/zinc/68/74/34/291687434.db2.gz OSPCBYCOHFFBGZ-UHFFFAOYSA-N 0 0 263.297 0.725 40 0 CCABRN O=C1CC(=O)N2c3nc4ccccc4nc3S[C@H]2N1 ZINC000227149760 296314340 /nfs/dbraw/zinc/31/43/40/296314340.db2.gz KDGLMCRAWBUVQY-LBPRGKRZSA-N 0 0 272.289 0.872 40 0 CCABRN O=C1NC(=O)C2(CCN(c3ccccc3)CC2)C(=O)N1 ZINC000001705170 284860500 /nfs/dbraw/zinc/86/05/00/284860500.db2.gz RRPZDHURSNZTGP-UHFFFAOYSA-N 0 0 273.292 0.639 40 0 CCABRN Cc1ccc(S(=O)(=O)Cc2ncnn2C)nc1 ZINC000081532521 177809666 /nfs/dbraw/zinc/80/96/66/177809666.db2.gz QBHRYNRZSLECCU-UHFFFAOYSA-N 0 0 252.299 0.492 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](CO)[C@H]1c1ccc2c(c1)OCO2 ZINC000242498431 256698437 /nfs/dbraw/zinc/69/84/37/256698437.db2.gz HDPKGKXOHBVRTA-OASPWFOLSA-N 0 0 284.333 0.924 40 0 CCABRN Cc1nnc(SCC(=O)NCCc2ccccc2)n1N ZINC000005555058 256800257 /nfs/dbraw/zinc/80/02/57/256800257.db2.gz SRMWTPYKPSNKSK-UHFFFAOYSA-N 0 0 291.380 0.751 40 0 CCABRN COC[C@@H]1COCCC12CCN(S(C)(=O)=O)CC2 ZINC000096207285 256823986 /nfs/dbraw/zinc/82/39/86/256823986.db2.gz UVXLKDWYEIEMFM-LLVKDONJSA-N 0 0 277.386 0.711 40 0 CCABRN CC1(c2ccccc2)S(=O)(=O)CCS1(=O)=O ZINC000001679050 388754731 /nfs/dbraw/zinc/75/47/31/388754731.db2.gz WXDKHNWYVYCQOS-UHFFFAOYSA-N 0 0 260.336 0.703 40 0 CCABRN COc1ccc(N(CC(=O)NC2CC2)S(C)(=O)=O)cc1 ZINC000020237015 388794194 /nfs/dbraw/zinc/79/41/94/388794194.db2.gz ZQMFEBHQNKOZHC-UHFFFAOYSA-N 0 0 298.364 0.740 40 0 CCABRN O=C1c2ccccc2[C@]2(O)OC(=O)[C@@H]3CCCCN3N12 ZINC000005015073 388761082 /nfs/dbraw/zinc/76/10/82/388761082.db2.gz SFECTOIPTKMXGH-FZMZJTMJSA-N 0 0 274.276 0.571 40 0 CCABRN COc1ccc2c(c1)C[C@@]1(CC2)NCC(=O)NC1=O ZINC000005640406 388763364 /nfs/dbraw/zinc/76/33/64/388763364.db2.gz HXOYEKRLOBOPFW-CQSZACIVSA-N 0 0 260.293 0.169 40 0 CCABRN Cc1cnc(C(=O)NCc2nnc(-c3ccncc3)[nH]2)cn1 ZINC000012144621 388778303 /nfs/dbraw/zinc/77/83/03/388778303.db2.gz WWJLSLLASSWLLE-UHFFFAOYSA-N 0 0 295.306 0.895 40 0 CCABRN Cn1c(=O)n(CC(=O)NC(C)(C)C)c2cccnc21 ZINC000012117562 388778521 /nfs/dbraw/zinc/77/85/21/388778521.db2.gz GGJRFDLPHFUTJL-UHFFFAOYSA-N 0 0 262.313 0.650 40 0 CCABRN Cc1nc2ccccc2c2nn(CC(=O)NC3CC3)c(=O)n21 ZINC000012144981 388779068 /nfs/dbraw/zinc/77/90/68/388779068.db2.gz SFYJTAXBNQYSCA-UHFFFAOYSA-N 0 0 297.318 0.631 40 0 CCABRN COC(=O)[C@@H](CCC(N)=O)NC(=O)OCc1ccccc1 ZINC000034226886 388834415 /nfs/dbraw/zinc/83/44/15/388834415.db2.gz UGLQIOYVRJQLOG-LLVKDONJSA-N 0 0 294.307 0.720 40 0 CCABRN O=C(NCCN1CCOCC1)[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000036145421 388841326 /nfs/dbraw/zinc/84/13/26/388841326.db2.gz QAQUNHWXVGVPDJ-AGIUHOORSA-N 0 0 252.358 0.871 40 0 CCABRN CNc1c(Br)cncc1S(N)(=O)=O ZINC000072210823 388960720 /nfs/dbraw/zinc/96/07/20/388960720.db2.gz IJLPZXLIVFFAGL-UHFFFAOYSA-N 0 0 266.120 0.533 40 0 CCABRN CNC(=O)[C@@]1(C)CN(c2cc(C)ncn2)CCO1 ZINC000072379625 388961760 /nfs/dbraw/zinc/96/17/60/388961760.db2.gz MCKLDCWURGMWGV-GFCCVEGCSA-N 0 0 250.302 0.126 40 0 CCABRN O=C1Nc2ccccc2S(=O)(=O)N2CCC[C@H]12 ZINC000072389368 388961883 /nfs/dbraw/zinc/96/18/83/388961883.db2.gz OSMFHCKRJATAID-SECBINFHSA-N 0 0 252.295 0.792 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@@H](C[NH2+]CC(=O)[O-])C1 ZINC000079392292 388994870 /nfs/dbraw/zinc/99/48/70/388994870.db2.gz SPGLHPFYXOTHCF-VIFPVBQESA-N 0 0 258.318 0.918 40 0 CCABRN COCCNC(=O)c1ccc(NC(N)=S)cc1 ZINC000085389757 389006564 /nfs/dbraw/zinc/00/65/64/389006564.db2.gz ZZHMYXPAAIWVCH-UHFFFAOYSA-N 0 0 253.327 0.718 40 0 CCABRN COCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2c1cnn(C)c1 ZINC000096186517 389048026 /nfs/dbraw/zinc/04/80/26/389048026.db2.gz GNSMGNKYLDEFOT-RYUDHWBXSA-N 0 0 292.339 0.163 40 0 CCABRN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1 ZINC000096187255 389048148 /nfs/dbraw/zinc/04/81/48/389048148.db2.gz IFUOEUMAXLETQV-GMTAPVOTSA-N 0 0 262.313 0.349 40 0 CCABRN COC[C@@H]1Cn2nccc2CN(Cc2cnn(C)c2)C1 ZINC000096188885 389049336 /nfs/dbraw/zinc/04/93/36/389049336.db2.gz SFDKAAJCQNDUFO-ZDUSSCGKSA-N 0 0 275.356 0.895 40 0 CCABRN COC[C@H]1CN(C(=O)c2ccnnc2)Cc2c1cnn2C ZINC000096197896 389050041 /nfs/dbraw/zinc/05/00/41/389050041.db2.gz KOAISWSKSIMBOC-LLVKDONJSA-N 0 0 287.323 0.596 40 0 CCABRN COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccc[nH]1 ZINC000096245757 389056581 /nfs/dbraw/zinc/05/65/81/389056581.db2.gz BMQMUERCKUXYDA-VXGBXAGGSA-N 0 0 277.324 0.477 40 0 CCABRN COCCN1C[C@H]2C[C@H](C(=O)N3CCCC3)[C@@H](C1)O2 ZINC000096253208 389056678 /nfs/dbraw/zinc/05/66/78/389056678.db2.gz DXHIWANSKMESFO-FRRDWIJNSA-N 0 0 268.357 0.345 40 0 CCABRN O=C1CC[C@@H]2[C@@H](CCN2S(=O)(=O)C2CC2)N1CC1CC1 ZINC000096316712 389058608 /nfs/dbraw/zinc/05/86/08/389058608.db2.gz ZAOAUBCWXWGJQG-CHWSQXEVSA-N 0 0 298.408 0.954 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(OC)cc1 ZINC000096525298 389064476 /nfs/dbraw/zinc/06/44/76/389064476.db2.gz CPVKOUVLXUSMSJ-VXGBXAGGSA-N 0 0 273.354 0.491 40 0 CCABRN COc1ccc([C@@H](N)[C@@H](CO)S(C)(=O)=O)cc1 ZINC000096525143 389064745 /nfs/dbraw/zinc/06/47/45/389064745.db2.gz BFEDSEZLSQEWQA-GHMZBOCLSA-N 0 0 259.327 0.101 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@@H](CO)O1 ZINC000096531624 389065535 /nfs/dbraw/zinc/06/55/35/389065535.db2.gz VVMPTHSLSIJDQL-VXGBXAGGSA-N 0 0 272.322 0.292 40 0 CCABRN Cc1noc([C@]23COC[C@H]2CN(C(=O)N2CCCC2)C3)n1 ZINC000096110055 389045141 /nfs/dbraw/zinc/04/51/41/389045141.db2.gz GHDOLBLVHCYQAA-BXUZGUMPSA-N 0 0 292.339 0.794 40 0 CCABRN O=C1C[C@@H]2[C@H](CCN2c2ncccn2)N1c1cncnc1 ZINC000107800255 389096930 /nfs/dbraw/zinc/09/69/30/389096930.db2.gz OMCRYFMLUFZETO-NWDGAFQWSA-N 0 0 282.307 0.651 40 0 CCABRN CS(=O)(=O)N1CC[C@H](Cc2ccc(Cl)nn2)C1 ZINC000205706334 389130037 /nfs/dbraw/zinc/13/00/37/389130037.db2.gz NUGLFVGKRYDVIC-MRVPVSSYSA-N 0 0 275.761 0.954 40 0 CCABRN CS(=O)(=O)NCC[C@H]1CCCN1c1ncccn1 ZINC000205698126 389130079 /nfs/dbraw/zinc/13/00/79/389130079.db2.gz LZSILPQHCCTPLL-SNVBAGLBSA-N 0 0 270.358 0.385 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218024331 389135793 /nfs/dbraw/zinc/13/57/93/389135793.db2.gz ARUFOGVQOWGUHS-NQBHXWOUSA-N 0 0 283.349 0.617 40 0 CCABRN COC[C@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 ZINC000247815289 389243488 /nfs/dbraw/zinc/24/34/88/389243488.db2.gz AUIWCZLUKMSWDM-SNVBAGLBSA-N 0 0 271.342 0.378 40 0 CCABRN COC(=O)[C@](C)(O)[C@H]1C[C@@H](OC(C)C)OCC1=O ZINC000253377478 389267412 /nfs/dbraw/zinc/26/74/12/389267412.db2.gz XEXIPMYISVSJSK-MKPLZMMCSA-N 0 0 260.286 0.267 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000252514963 389264414 /nfs/dbraw/zinc/26/44/14/389264414.db2.gz FNZBPKREVZGARW-UMNHJUIQSA-N 0 0 269.322 0.227 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(N3CCC(O)CC3)n2)C1 ZINC000072364938 134986493 /nfs/dbraw/zinc/98/64/93/134986493.db2.gz SDSJMQAMRNCZKH-UHFFFAOYSA-N 0 0 290.367 0.692 40 0 CCABRN CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H]1CCCC1=O ZINC000001589153 285644313 /nfs/dbraw/zinc/64/43/13/285644313.db2.gz VOOHVJCBXIQONP-SNVBAGLBSA-N 0 0 299.323 0.357 40 0 CCABRN CCOC(=O)CC(C(=O)OCC)=C(O)C(=O)OCC ZINC000100010093 285783420 /nfs/dbraw/zinc/78/34/20/285783420.db2.gz QQVOSUPWYRHKJF-QMMMGPOBSA-N 0 0 274.269 0.251 40 0 CCABRN CO[C@H]1CN(CC(=O)N2CCCCC2)C[C@@]12CCCO2 ZINC000257205602 397439567 /nfs/dbraw/zinc/43/95/67/397439567.db2.gz AZUQBSYGMFRNAR-ZFWWWQNUSA-N 0 0 282.384 0.879 40 0 CCABRN CN(C)c1nccnc1[C@@H]1CN(Cc2ncc[nH]2)CCO1 ZINC000257209643 397439743 /nfs/dbraw/zinc/43/97/43/397439743.db2.gz BRHDUKTVSOXLNM-NSHDSACASA-N 0 0 288.355 0.839 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccnn2C)C[C@@]12CCCO2 ZINC000257240005 286072639 /nfs/dbraw/zinc/07/26/39/286072639.db2.gz HRRQKMOBZRKDJI-AAEUAGOBSA-N 0 0 265.313 0.440 40 0 CCABRN CO[C@H]1CO[C@]2(C1)CCCN(C(=O)c1ccncn1)C2 ZINC000096107191 286079880 /nfs/dbraw/zinc/07/98/80/286079880.db2.gz FOXBRKPHPNIIAZ-RISCZKNCSA-N 0 0 277.324 0.887 40 0 CCABRN CCOC[C@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 ZINC000217941693 286181176 /nfs/dbraw/zinc/18/11/76/286181176.db2.gz YNNRYNCZXLRKNJ-WPRPVWTQSA-N 0 0 265.400 0.893 40 0 CCABRN CCOP(=O)(NC(=S)N1CC1)NC(=S)N1CC1 ZINC000006403971 286187005 /nfs/dbraw/zinc/18/70/05/286187005.db2.gz YKYLIVMHIZPRCF-UHFFFAOYSA-N 0 0 294.342 0.511 40 0 CCABRN CCC(=O)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OC(=O)CC ZINC000004792220 170017561 /nfs/dbraw/zinc/01/75/61/170017561.db2.gz OYHMRANBYBXHGV-ZTCHHREXSA-N 0 0 258.270 0.428 40 0 CCABRN CCn1c(=O)c2ccccc2n(CC(=O)NC(C)C)c1=O ZINC000004999904 170052602 /nfs/dbraw/zinc/05/26/02/170052602.db2.gz YFCVANRBJLHRPB-UHFFFAOYSA-N 0 0 289.335 0.708 40 0 CCABRN CC[C@@H](C)NC(=O)C(=O)NCc1ccc2c(c1)OCO2 ZINC000006355840 170195142 /nfs/dbraw/zinc/19/51/42/170195142.db2.gz AGNDDLYJHOEBDP-SECBINFHSA-N 0 0 278.308 0.946 40 0 CCABRN C[C@H](O)CNC(=O)C(=O)Nc1ccc(F)cc1F ZINC000009915490 170390933 /nfs/dbraw/zinc/39/09/33/170390933.db2.gz RNIHUGNUMOIFSU-LURJTMIESA-N 0 0 258.224 0.400 40 0 CCABRN O=C(NCCCO)C(=O)Nc1ccc(Cl)cc1F ZINC000009993219 170392737 /nfs/dbraw/zinc/39/27/37/170392737.db2.gz ONUFIAYWZVUAGR-UHFFFAOYSA-N 0 0 274.679 0.916 40 0 CCABRN Cc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1F ZINC000009982403 170392849 /nfs/dbraw/zinc/39/28/49/170392849.db2.gz COFIXXHYTOUIGX-MRVPVSSYSA-N 0 0 254.261 0.570 40 0 CCABRN C[C@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]c1 ZINC000012183130 170472631 /nfs/dbraw/zinc/47/26/31/170472631.db2.gz LSJHLTXMPVIJKR-SNVBAGLBSA-N 0 0 297.318 0.938 40 0 CCABRN NC(=O)Cn1nc(-c2cccs2)cc(N)c1=O ZINC000019344121 170776361 /nfs/dbraw/zinc/77/63/61/170776361.db2.gz JPQTXQSXJFLQPN-UHFFFAOYSA-N 0 0 250.283 0.039 40 0 CCABRN Cc1nc(C)c(C(=O)N2CC(C(=O)N3CCOCC3)C2)o1 ZINC000019747446 170852417 /nfs/dbraw/zinc/85/24/17/170852417.db2.gz GWSYIAWMNKGILX-UHFFFAOYSA-N 0 0 293.323 0.222 40 0 CCABRN COc1ccc(S(=O)(=O)NCCO)cc1Cl ZINC000019780756 170861618 /nfs/dbraw/zinc/86/16/18/170861618.db2.gz KKHKYFJSOWZWDC-UHFFFAOYSA-N 0 0 265.718 0.619 40 0 CCABRN COC(=O)C[C@H]1CN=C(Nc2ccccc2)NC1=O ZINC000019819365 170882281 /nfs/dbraw/zinc/88/22/81/170882281.db2.gz UCTRJRZMJGCBOC-VIFPVBQESA-N 0 0 261.281 0.764 40 0 CCABRN COC(=O)C[C@H]1CNN(c2nc(C)cc(C)n2)C1=O ZINC000022126918 171354608 /nfs/dbraw/zinc/35/46/08/171354608.db2.gz NMTMULNKFKYMPK-VIFPVBQESA-N 0 0 264.285 0.124 40 0 CCABRN Cn1ccs/c1=N\C(=O)c1ccc(CNC(N)=O)cc1 ZINC000025518722 171459804 /nfs/dbraw/zinc/45/98/04/171459804.db2.gz LGVZZZXIQVHIEV-SSZFMOIBSA-N 0 0 290.348 0.996 40 0 CCABRN COCCNC(=O)c1c[nH]c2cc(OC)ccc2c1=O ZINC000035311208 172122116 /nfs/dbraw/zinc/12/21/16/172122116.db2.gz IKWXMDDNOHXGLW-UHFFFAOYSA-N 0 0 276.292 0.913 40 0 CCABRN O=C(CNS(=O)(=O)c1ccccc1)NC1CC1 ZINC000036105183 172442132 /nfs/dbraw/zinc/44/21/32/172442132.db2.gz DGPPEVDUWLPASS-UHFFFAOYSA-N 0 0 254.311 0.244 40 0 CCABRN O=C([O-])[C@@H]1C[C@@H](NC(=O)OCc2ccccc2)C[NH2+]1 ZINC000039952266 174177243 /nfs/dbraw/zinc/17/72/43/174177243.db2.gz VCZIKOUKWSDDIU-MNOVXSKESA-N 0 0 264.281 0.728 40 0 CCABRN CC(C)COC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000040166664 174198218 /nfs/dbraw/zinc/19/82/18/174198218.db2.gz YTGQVJHTPHRMJK-MRVPVSSYSA-N 0 0 251.373 0.721 40 0 CCABRN CCS(=O)(=O)Nc1ccc(OCCOCCO)cc1 ZINC000045929179 175387072 /nfs/dbraw/zinc/38/70/72/175387072.db2.gz QNNRSGWVQUXPCI-UHFFFAOYSA-N 0 0 289.353 0.836 40 0 CCABRN CCC(=O)Nc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 ZINC000045953771 175389060 /nfs/dbraw/zinc/38/90/60/175389060.db2.gz IEMOKXTVMILUPN-VIFPVBQESA-N 0 0 275.308 0.873 40 0 CCABRN COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(N)cc1 ZINC000049351651 175474512 /nfs/dbraw/zinc/47/45/12/175474512.db2.gz XQLYVESJDANPKW-SSDOTTSWSA-N 0 0 258.299 0.109 40 0 CCABRN Cc1cncnc1C1CCN(S(C)(=O)=O)CC1 ZINC000072348488 176373127 /nfs/dbraw/zinc/37/31/27/176373127.db2.gz LAXKBSSMUNPBEG-UHFFFAOYSA-N 0 0 255.343 0.924 40 0 CCABRN CCS(=O)(=O)N1CCC[C@@H](c2ccnc(N)n2)C1 ZINC000072350772 176373715 /nfs/dbraw/zinc/37/37/15/176373715.db2.gz YMKYBCJKNFENOO-SECBINFHSA-N 0 0 270.358 0.588 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(c2ncccn2)CCO1 ZINC000072355846 176375514 /nfs/dbraw/zinc/37/55/14/176375514.db2.gz PMDCLAZTTXYCIX-LBPRGKRZSA-N 0 0 250.302 0.160 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CCCN(CC(N)=O)C2)n1 ZINC000072361137 176376773 /nfs/dbraw/zinc/37/67/73/176376773.db2.gz HGAHXSHDRIJHJI-SECBINFHSA-N 0 0 250.302 0.155 40 0 CCABRN COCC(=O)N[C@@H]1CCCN(c2ccnc(C)n2)CC1 ZINC000072369070 176383798 /nfs/dbraw/zinc/38/37/98/176383798.db2.gz FCSLZOCGLRONOL-GFCCVEGCSA-N 0 0 278.356 0.907 40 0 CCABRN CN(C)C(=O)Cn1nc2c3ccccc3ncn2c1=O ZINC000072373638 176384711 /nfs/dbraw/zinc/38/47/11/176384711.db2.gz AEFYWZYEBLUPRN-UHFFFAOYSA-N 0 0 271.280 0.132 40 0 CCABRN CC(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1 ZINC000072373695 176385388 /nfs/dbraw/zinc/38/53/88/176385388.db2.gz PTCFZBRBAUXBEM-UHFFFAOYSA-N 0 0 287.323 0.612 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@H]2c2cc(CO)n[nH]2)cn1 ZINC000072386017 176391200 /nfs/dbraw/zinc/39/12/00/176391200.db2.gz JYLAEMOOKBKHDC-LBPRGKRZSA-N 0 0 275.312 0.613 40 0 CCABRN CNC(=O)[C@]1(C)CCCN(C(=O)c2coc(C)n2)C1 ZINC000072386305 176391768 /nfs/dbraw/zinc/39/17/68/176391768.db2.gz YDSNQKCPGZZJCA-CYBMUJFWSA-N 0 0 265.313 0.971 40 0 CCABRN CN(C)c1cccc(C[C@@H]2COCC[N@H+](CC(=O)[O-])C2)n1 ZINC000072388158 176393090 /nfs/dbraw/zinc/39/30/90/176393090.db2.gz YJLMDWGUWFEWML-LBPRGKRZSA-N 0 0 293.367 0.723 40 0 CCABRN COCCN1C[C@H]2CN(C(=O)NC(C)C)CCN2C1=O ZINC000077266402 177247085 /nfs/dbraw/zinc/24/70/85/177247085.db2.gz OAURCHHKKSFNBY-LLVKDONJSA-N 0 0 284.360 0.173 40 0 biogenic,in-vitro CCABRN COCCN1C[C@H]2CN(Cc3nccs3)CCN2C1=O ZINC000077266991 177247104 /nfs/dbraw/zinc/24/71/04/177247104.db2.gz LVRUHBWUGGDOLH-LLVKDONJSA-N 0 0 296.396 0.711 40 0 biogenic,in-vitro CCABRN Cc1ccccc1N1C(=O)C[C@@H](N2CCN(C)CC2)C1=O ZINC000101273990 292630914 /nfs/dbraw/zinc/63/09/14/292630914.db2.gz FMBNKLYIAQRKGT-CQSZACIVSA-N 0 0 287.363 0.874 40 0 CCABRN CC(=O)N1CCn2cc(C(=O)N3CC(F)(F)C3)nc2[C@@H]1C ZINC000306124335 277013637 /nfs/dbraw/zinc/01/36/37/277013637.db2.gz BMVFNSPVLMPARU-QMMMGPOBSA-N 0 0 298.293 0.897 40 0 CCABRN CC(=O)Oc1cc2c(c(=O)n1C)[C@@H](C)N(C)C2=O ZINC000001631591 277094218 /nfs/dbraw/zinc/09/42/18/277094218.db2.gz PTJMNXOIEABTML-ZCFIWIBFSA-N 0 0 250.254 0.457 40 0 CCABRN COC(=O)c1cnc2[nH]nc(Br)c2c1 ZINC000328995139 277343359 /nfs/dbraw/zinc/34/33/59/277343359.db2.gz JGPAUNYCDKUEEZ-BYPYZUCNSA-N 0 0 256.059 0.907 40 0 CCABRN COc1cccc(-n2c3nc(C)nc(C(N)=O)c3[nH]c2=O)c1 ZINC000021036544 278006462 /nfs/dbraw/zinc/00/64/62/278006462.db2.gz NMUBFOPYCHQQAQ-UHFFFAOYSA-N 0 0 299.290 0.525 40 0 CCABRN CCn1ncc2c1[C@H](COC)CN(S(C)(=O)=O)C2 ZINC000096060169 281675032 /nfs/dbraw/zinc/67/50/32/281675032.db2.gz HRBBPRXWMBASRJ-JTQLQIEISA-N 0 0 273.358 0.408 40 0 CCABRN CN1C(=O)N(C)[C@@H]2NC(=O)N(C3CCCCC3)[C@H]21 ZINC000000129083 289843168 /nfs/dbraw/zinc/84/31/68/289843168.db2.gz JOOPIYAUHZWKQT-VHSXEESVSA-N 0 0 252.318 0.994 40 0 CCABRN Cc1n[nH]c(C)c1CC(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257340884 293093764 /nfs/dbraw/zinc/09/37/64/293093764.db2.gz ZHXQLXJVJAHKCE-ZDUSSCGKSA-N 0 0 289.339 0.892 40 0 CCABRN COC[C@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218416358 293296480 /nfs/dbraw/zinc/29/64/80/293296480.db2.gz YTMYGLACTHTXAC-AGIUHOORSA-N 0 0 269.366 0.849 40 0 CCABRN NC(=O)N1CCC2(CC1)CN(c1ncccn1)CCO2 ZINC000096159062 295061880 /nfs/dbraw/zinc/06/18/80/295061880.db2.gz CGDDNRBGJSTTPI-UHFFFAOYSA-N 0 0 277.328 0.227 40 0 CCABRN C[C@]12C[C@@]1(CO)C(=O)[C@@H](O)[C@H]1C[C@](C)(CO)C[C@H]12 ZINC000253388229 300875550 /nfs/dbraw/zinc/87/55/50/300875550.db2.gz CUAPOUHDJKWLOB-KIFSPZJUSA-N 0 0 254.326 0.344 40 0 biogenic,in-vitro CCABRN Cc1ccccc1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000217412592 302104411 /nfs/dbraw/zinc/10/44/11/302104411.db2.gz SBDCJNORBUMVCU-KOLCDFICSA-N 0 0 282.390 0.855 40 0 CCABRN O=S1(=O)Cc2ccc3c(c2C1)CS(=O)(=O)C3 ZINC000071256550 304796710 /nfs/dbraw/zinc/79/67/10/304796710.db2.gz NWHOJMSFZJENKN-UHFFFAOYSA-N 0 0 258.320 0.543 40 0 CCABRN CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)C(=O)N1 ZINC000225794239 333182605 /nfs/dbraw/zinc/18/26/05/333182605.db2.gz OJMHQEQBGZPLNO-LLVKDONJSA-N 0 0 276.292 0.077 40 0 CCABRN CC(C)Nc1cc(C(F)(F)F)nc(NCCCO)n1 ZINC000329070829 519699583 /nfs/dbraw/zinc/69/95/83/519699583.db2.gz ZKAFKMYWUSWKMQ-UHFFFAOYSA-N 0 0 278.278 0.954 40 0 CCABRN CCOC(=O)N(CCCCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000217356387 567168821 /nfs/dbraw/zinc/16/88/21/567168821.db2.gz AHKYBSDHFSXWRF-LLVKDONJSA-N 0 0 293.385 0.795 40 0 CCABRN Cn1cnc2c1[C@H](COCC1CC1)CN(S(C)(=O)=O)C2 ZINC000096060252 185080693 /nfs/dbraw/zinc/08/06/93/185080693.db2.gz OCIBXWYPXVVKGZ-NSHDSACASA-N 0 0 299.396 0.706 40 0 CCABRN COCCN1CCN(C(=O)COC)Cc2cccnc21 ZINC000096060940 185083001 /nfs/dbraw/zinc/08/30/01/185083001.db2.gz GQGDGBWUSPUFRY-UHFFFAOYSA-N 0 0 279.340 0.523 40 0 CCABRN COc1cccc(CC(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)c1 ZINC000096081138 185090906 /nfs/dbraw/zinc/09/09/06/185090906.db2.gz OFVAGCIFJQLAID-STQMWFEESA-N 0 0 274.320 0.727 40 0 CCABRN O=C([O-])C[N@@H+]1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1 ZINC000096080780 185091041 /nfs/dbraw/zinc/09/10/41/185091041.db2.gz PQHOTQBJZUXOTB-AAEUAGOBSA-N 0 0 292.310 0.801 40 0 CCABRN Cn1cc(CN2CCO[C@@H]3[C@@H](CO)CC[C@@H]32)cn1 ZINC000096082412 185092386 /nfs/dbraw/zinc/09/23/86/185092386.db2.gz FYSBOQUOJXQKJR-FRRDWIJNSA-N 0 0 251.330 0.392 40 0 CCABRN O=C1NCCO[C@H]2CN(Cc3nccs3)CC[C@@H]12 ZINC000096107056 185099417 /nfs/dbraw/zinc/09/94/17/185099417.db2.gz XZFTXDHZZDBMRP-ZJUUUORDSA-N 0 0 267.354 0.480 40 0 CCABRN COC(=O)C(C)(C)S(=O)(=O)c1cccc(N)c1 ZINC000095097765 349591606 /nfs/dbraw/zinc/59/16/06/349591606.db2.gz VIGBYKXIASPIKA-UHFFFAOYSA-N 0 0 257.311 0.994 40 0 CCABRN OC[C@H](O)Cn1cnc2c1nc(Cl)nc2Cl ZINC000096311593 349618779 /nfs/dbraw/zinc/61/87/79/349618779.db2.gz XSPGKZAXDLHRSU-SCSAIBSYSA-N 0 0 263.084 0.486 40 0 CCABRN COCCN1CCC2(CCN(C(=O)COC)CC2)C1=O ZINC000096046803 349616936 /nfs/dbraw/zinc/61/69/36/349616936.db2.gz VIXOOODIOUOLPE-UHFFFAOYSA-N 0 0 284.356 0.120 40 0 CCABRN CC(C)(C)OC(=O)N1CCOC[C@@]2(CNC(=O)C2)C1 ZINC000097758887 349648146 /nfs/dbraw/zinc/64/81/46/349648146.db2.gz HHBOIOAOXQTURG-ZDUSSCGKSA-N 0 0 270.329 0.760 40 0 CCABRN CCOC(=O)[C@@H]1C(=O)COC12CN(C(=O)OC(C)(C)C)C2 ZINC000097758980 349648197 /nfs/dbraw/zinc/64/81/97/349648197.db2.gz ISDNOBCIAZHUFO-JTQLQIEISA-N 0 0 299.323 0.755 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2N1C ZINC000107196835 349736190 /nfs/dbraw/zinc/73/61/90/349736190.db2.gz SJCHABGUZNZOJG-UTUOFQBUSA-N 0 0 293.392 0.639 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(S(=O)(=O)C1CC1)C2 ZINC000108528932 349748800 /nfs/dbraw/zinc/74/88/00/349748800.db2.gz KIVWPGFXSIYTQH-DGCLKSJQSA-N 0 0 286.397 0.717 40 0 CCABRN COc1ccc(CCC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)cc1 ZINC000085469169 179074927 /nfs/dbraw/zinc/07/49/27/179074927.db2.gz WJYKHZHVDJWFHN-UMVBOHGHSA-N 0 0 293.363 0.876 40 0 CCABRN Cc1noc(C)c1CCC(=O)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468482 179073067 /nfs/dbraw/zinc/07/30/67/179073067.db2.gz SCJPOMKPFMVDKK-DMDPSCGWSA-N 0 0 282.340 0.472 40 0 CCABRN O=C(COc1ccc(Cl)cc1)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468855 179073837 /nfs/dbraw/zinc/07/38/37/179073837.db2.gz RJRQGUGPYMOEMO-UFGOTCBOSA-N 0 0 299.754 0.967 40 0 CCABRN O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc2c(c1)OCO2 ZINC000085468717 179073880 /nfs/dbraw/zinc/07/38/80/179073880.db2.gz UHZPLLVMYAHOSL-GMTAPVOTSA-N 0 0 279.292 0.277 40 0 CCABRN CC(=O)C(SC1=NN1c1cc(C)nc(N)n1)=C(C)O ZINC000100021568 185701334 /nfs/dbraw/zinc/70/13/34/185701334.db2.gz RNMKIDDVSKZHGX-UHFFFAOYSA-N 0 0 279.325 0.738 40 0 CCABRN O=C(NCCO)C(=O)Nc1cccc2ccccc21 ZINC000003057486 347976536 /nfs/dbraw/zinc/97/65/36/347976536.db2.gz WXUNREZVPSFBPP-UHFFFAOYSA-N 0 0 258.277 0.887 40 0 CCABRN CN(C)S(=O)(=O)C[C@H](O)C(Cl)(Cl)Cl ZINC000001571999 347957050 /nfs/dbraw/zinc/95/70/50/347957050.db2.gz YQNLKWVHCWUGQY-BYPYZUCNSA-N 0 0 270.565 0.609 40 0 CCABRN CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)[C@@H](C)C1 ZINC000001632779 347958549 /nfs/dbraw/zinc/95/85/49/347958549.db2.gz RKWSOXSZSDHHHL-VIFPVBQESA-N 0 0 268.313 0.004 40 0 CCABRN CCO[P@](=O)(NC=S)NC(=S)N1CC1 ZINC000001707663 347960569 /nfs/dbraw/zinc/96/05/69/347960569.db2.gz KFEWGIGEWVRFCK-GFCCVEGCSA-N 0 0 253.289 0.868 40 0 CCABRN CC(C)(CO)[C@H](O)C(=O)NCCC(=O)c1ccccc1 ZINC000001700914 347960775 /nfs/dbraw/zinc/96/07/75/347960775.db2.gz DREJUQLLJMEMIK-CYBMUJFWSA-N 0 0 279.336 0.755 40 0 CCABRN O[C@@H]1CO[C@H](n2cnc3c2nc[nH]c3=S)C[C@H]1O ZINC000001703268 347960971 /nfs/dbraw/zinc/96/09/71/347960971.db2.gz DNJHFWOQNAQCAI-QYNIQEEDSA-N 0 0 268.298 0.130 40 0 CCABRN CCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000001738018 347961861 /nfs/dbraw/zinc/96/18/61/347961861.db2.gz QFIIFHBPVUTZHA-UHFFFAOYSA-N 0 0 257.315 0.866 40 0 CCABRN [NH3+][C@@H](CCSCc1ccccc1)C(=O)NCC(=O)[O-] ZINC000002045609 347964848 /nfs/dbraw/zinc/96/48/48/347964848.db2.gz AZESVJRWYRJDAN-NSHDSACASA-N 0 0 282.365 0.838 40 0 CCABRN C[C@@H]1CCCN(C(=O)Cn2nnc(-c3cccnc3)n2)C1 ZINC000000417037 347946524 /nfs/dbraw/zinc/94/65/24/347946524.db2.gz SFLHCHKLEMVAAF-LLVKDONJSA-N 0 0 286.339 0.994 40 0 CCABRN Cn1cccc1C=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000000555694 347949809 /nfs/dbraw/zinc/94/98/09/347949809.db2.gz VMQMDVJHPCNPRW-UHFFFAOYSA-N 0 0 263.322 0.624 40 0 CCABRN COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000003010433 347976246 /nfs/dbraw/zinc/97/62/46/347976246.db2.gz VKFDJBFIVUKVCL-GWCFXTLKSA-N 0 0 292.335 0.412 40 0 CCABRN CS(=O)(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1 ZINC000003956401 347988174 /nfs/dbraw/zinc/98/81/74/347988174.db2.gz VMTLXCKKBVOZDT-ZDUSSCGKSA-N 0 0 296.396 0.729 40 0 CCABRN CC(=O)c1ccc(N[C@@H]2C[C@H](O)[C@H](O)CO2)cc1 ZINC000004478336 347995082 /nfs/dbraw/zinc/99/50/82/347995082.db2.gz SQBWBPBOWMPMLI-XQQFMLRXSA-N 0 0 251.282 0.769 40 0 CCABRN O=C(N[C@]12CS[C@H]([C@@H]1O)[C@@H](O)CC2)c1ccccc1 ZINC000004610616 347999129 /nfs/dbraw/zinc/99/91/29/347999129.db2.gz TWFRZCLIGNYBCR-ZJQBRPOHSA-N 0 0 279.361 0.786 40 0 CCABRN Cn1c2[nH]c(C=Cc3ccccn3)nc2c(=O)n(C)c1=O ZINC000008616170 348013063 /nfs/dbraw/zinc/01/30/63/348013063.db2.gz RPFZUKZIQPCLPY-VOTSOKGWSA-N 0 0 283.291 0.526 40 0 CCABRN CCOC(=O)[C@H]1CS[C@H](c2c(CO)cnc(C)c2O)N1 ZINC000013214962 348025780 /nfs/dbraw/zinc/02/57/80/348025780.db2.gz LHRDSMYOJHQUCW-BXKDBHETSA-N 0 0 298.364 0.855 40 0 CCABRN CC(=O)NC(=O)N[C@@H]1OC(=O)C(Cl)=C1Cl ZINC000003172065 347979520 /nfs/dbraw/zinc/97/95/20/347979520.db2.gz NYALSNBKNBTFOV-RXMQYKEDSA-N 0 0 253.041 0.404 40 0 CCABRN CC(=O)NCC(=O)N[C@H](C)Cn1nnc2ccccc21 ZINC000019575490 348065627 /nfs/dbraw/zinc/06/56/27/348065627.db2.gz HOKQUKMESZAIBI-SECBINFHSA-N 0 0 275.312 0.072 40 0 CCABRN CC1(CNC(=O)[C@@]2(C)CC(=O)N3C=CC=CC3=N2)COC1 ZINC000019656176 348066505 /nfs/dbraw/zinc/06/65/05/348066505.db2.gz FJEJWBREPHRIJV-OAHLLOKOSA-N 0 0 289.335 0.612 40 0 CCABRN O=C(NCc1ccc2c(c1)OCO2)C(=O)N1CCCC1 ZINC000014406779 348035490 /nfs/dbraw/zinc/03/54/90/348035490.db2.gz OKEOKCUEZCRMNF-UHFFFAOYSA-N 0 0 276.292 0.654 40 0 CCABRN O=C(CSc1nc2ccccc2[nH]c1=O)NCCCO ZINC000016545191 348048548 /nfs/dbraw/zinc/04/85/48/348048548.db2.gz QRNUAYWUNIDWIH-UHFFFAOYSA-N 0 0 293.348 0.514 40 0 CCABRN CC[C@]1(c2ccccc2)C(=O)N=C(N)N(C#N)C1=O ZINC000017315527 348053841 /nfs/dbraw/zinc/05/38/41/348053841.db2.gz RPARBFZMVYLNPS-ZDUSSCGKSA-N 0 0 256.265 0.499 40 0 CCABRN COc1ccc(C[C@@H](O)CN2CCOCC2)cc1 ZINC000022027632 348080955 /nfs/dbraw/zinc/08/09/55/348080955.db2.gz HHRLBIOIDVVGOR-CYBMUJFWSA-N 0 0 251.326 0.931 40 0 in-vitro CCABRN Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C1=O ZINC000032116906 348131535 /nfs/dbraw/zinc/13/15/35/348131535.db2.gz GECUPEFDFNABPH-LMOYCYGVSA-N 0 0 285.299 0.800 40 0 CCABRN CN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000037487586 348189653 /nfs/dbraw/zinc/18/96/53/348189653.db2.gz HMCBKQZSQXAHGE-NEPJUHHUSA-N 0 0 273.329 0.415 40 0 CCABRN CN(C)C(=O)C1CCN(C(=O)c2cnccn2)CC1 ZINC000041593863 348256994 /nfs/dbraw/zinc/25/69/94/348256994.db2.gz MRAZUCFWWKQFAW-UHFFFAOYSA-N 0 0 262.313 0.417 40 0 CCABRN Cc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](C)O ZINC000042646097 348287754 /nfs/dbraw/zinc/28/77/54/348287754.db2.gz FVNRMPNBLLKVHC-MRVPVSSYSA-N 0 0 254.261 0.570 40 0 CCABRN CC(C)N1C(=O)CO[C@H]2CN(C(=O)c3ccno3)C[C@H]21 ZINC000067897565 348789172 /nfs/dbraw/zinc/78/91/72/348789172.db2.gz RSAUGGNWKCYOMW-KOLCDFICSA-N 0 0 279.296 0.135 40 0 biogenic,in-vitro CCABRN COC[C@H](C)NC(=O)[C@H]1COc2ccccc2O1 ZINC000068968463 348828231 /nfs/dbraw/zinc/82/82/31/348828231.db2.gz VPKZSROPMJNVIL-JOYOIKCWSA-N 0 0 251.282 0.978 40 0 CCABRN NC(=O)c1cnn(CC2CCN(c3ncccn3)CC2)c1 ZINC000072356707 348921466 /nfs/dbraw/zinc/92/14/66/348921466.db2.gz AQKHUBPCATVCFY-UHFFFAOYSA-N 0 0 286.339 0.689 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)C[C@H]1S(=O)(=O)CC ZINC000217966477 351952393 /nfs/dbraw/zinc/95/23/93/351952393.db2.gz JQINMHHALFMANO-MRVPVSSYSA-N 0 0 278.326 0.306 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)COC ZINC000218088492 351954508 /nfs/dbraw/zinc/95/45/08/351954508.db2.gz UXERZTVVPOBAJZ-IHRRRGAJSA-N 0 0 299.392 0.940 40 0 CCABRN CCc1ncc(C[NH2+][C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761239 351962337 /nfs/dbraw/zinc/96/23/37/351962337.db2.gz SARVWZWFGFAWES-NSHDSACASA-N 0 0 275.312 0.548 40 0 CCABRN Cc1cc(NC(=S)N[C@H]2CCS(=O)(=O)C2)no1 ZINC000243174698 352307954 /nfs/dbraw/zinc/30/79/54/352307954.db2.gz JUEQCUNHIIMUTK-ZETCQYMHSA-N 0 0 275.355 0.457 40 0 CCABRN CC(=O)N1Cc2ccnn2[C@H](C(=O)NCc2ccco2)C1 ZINC000247971579 352427977 /nfs/dbraw/zinc/42/79/77/352427977.db2.gz YRVCUXRUEJGXNF-ZDUSSCGKSA-N 0 0 288.307 0.696 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CN(c3ccncn3)CCO2)n1 ZINC000257210923 352552147 /nfs/dbraw/zinc/55/21/47/352552147.db2.gz BWROUHMPUIAUHT-SNVBAGLBSA-N 0 0 273.296 0.859 40 0 CCABRN CCOC(=O)CN1[C@H]2CC(=O)C[C@@H]1C[C@H](C(=O)OCC)C2 ZINC000263584062 352593750 /nfs/dbraw/zinc/59/37/50/352593750.db2.gz JCXUVTNCQZYKOG-CNDDSTCGSA-N 0 0 297.351 0.925 40 0 CCABRN COc1ccnc(NC[C@@H]2CCN(S(C)(=O)=O)C2)n1 ZINC000157376509 188313924 /nfs/dbraw/zinc/31/39/24/188313924.db2.gz VOBNZQIUBBKIDT-VIFPVBQESA-N 0 0 286.357 0.179 40 0 CCABRN Cn1ccc(C(=O)N2CC[C@@]3(CCn4ccnc43)C2)n1 ZINC000306142734 354173628 /nfs/dbraw/zinc/17/36/28/354173628.db2.gz XHVQLPHAYGZUQG-AWEZNQCLSA-N 0 0 271.324 0.804 40 0 CCABRN COc1ccc(=O)n(CCCN2C(=O)NC(C)(C)C2=O)n1 ZINC000331071429 354438994 /nfs/dbraw/zinc/43/89/94/354438994.db2.gz IYXUURAHCKALGV-UHFFFAOYSA-N 0 0 294.311 0.177 40 0 CCABRN O=C([O-])CCC(=O)N[C@@H]1CCCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257301741 304045354 /nfs/dbraw/zinc/04/53/54/304045354.db2.gz RZTKYBTZEGFNBB-LALPHHSUSA-N 0 0 298.383 0.735 40 0 CCABRN CCNc1cc(-c2ccncc2)nc(N[C@H](C)CO)n1 ZINC000328984877 202139483 /nfs/dbraw/zinc/13/94/83/202139483.db2.gz HPUQMIQHSWXANF-SNVBAGLBSA-N 0 0 273.340 0.607 40 0 CCABRN Cc1ccnc(N2CCC(S(N)(=O)=O)CC2)c1 ZINC000408281476 358007751 /nfs/dbraw/zinc/00/77/51/358007751.db2.gz VFKFZIQSDAHZEP-UHFFFAOYSA-N 0 0 255.343 0.647 40 0 CCABRN CCCS(=O)(=O)N1CC2(C1)C[C@@H](OC)CCO2 ZINC000575404901 359043695 /nfs/dbraw/zinc/04/36/95/359043695.db2.gz PNHPHGRTSAXFIU-JTQLQIEISA-N 0 0 263.359 0.606 40 0 CCABRN CCCC(=O)N1CC2(C1)C[C@H](OCC(=O)N(C)C)CCO2 ZINC000585093702 359245673 /nfs/dbraw/zinc/24/56/73/359245673.db2.gz UDOHVDSGFVDDRL-GFCCVEGCSA-N 0 0 298.383 0.651 40 0 CCABRN COCC(=O)N1CC2(C1)CC[C@H](CN1CCCC1=O)CO2 ZINC000585093676 359246613 /nfs/dbraw/zinc/24/66/13/359246613.db2.gz IOFBEMZHACGOGE-GFCCVEGCSA-N 0 0 296.367 0.263 40 0 CCABRN Cc1cc(CN2Cc3ccnn3CC[C@H]2CO)no1 ZINC000585097423 359247383 /nfs/dbraw/zinc/24/73/83/359247383.db2.gz LNGNQXTZFQJKFE-ZDUSSCGKSA-N 0 0 262.313 0.946 40 0 CCABRN CNC(=O)C[C@H]1CN(C2CCOCC2)Cc2ccnn21 ZINC000585112092 359250652 /nfs/dbraw/zinc/25/06/52/359250652.db2.gz KXUJEJTYSQFBJE-ZDUSSCGKSA-N 0 0 278.356 0.555 40 0 CCABRN COCC(=O)N1CC[C@](O)(COc2cccc(F)c2)C1 ZINC000585269215 359255037 /nfs/dbraw/zinc/25/50/37/359255037.db2.gz LVVWTUSZMHSAOI-CQSZACIVSA-N 0 0 283.299 0.814 40 0 CCABRN CO[C@]1(COc2cccc(F)c2)CCN(CC(N)=O)C1 ZINC000585274967 359256891 /nfs/dbraw/zinc/25/68/91/359256891.db2.gz SHKQZGCDOKXGLZ-CQSZACIVSA-N 0 0 282.315 0.781 40 0 CCABRN O=C(Cc1cccc(Cl)c1)N[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585286206 359260731 /nfs/dbraw/zinc/26/07/31/359260731.db2.gz VHOQYNBWTFSXIR-WZRBSPASSA-N 0 0 285.727 0.119 40 0 CCABRN CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585288932 359261419 /nfs/dbraw/zinc/26/14/19/359261419.db2.gz BUMFKFRGSGUKNQ-AZTXLIBOSA-N 0 0 293.367 0.556 40 0 CCABRN C[C@@H](C[C@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O ZINC000035457226 296002666 /nfs/dbraw/zinc/00/26/66/296002666.db2.gz LZRMGGWCVAVBJA-BHDSKKPTSA-N 0 0 295.339 0.226 40 0 biogenic,in-vitro CCABRN COC(=O)OC[C@@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@@H]12 ZINC000004913606 291210749 /nfs/dbraw/zinc/21/07/49/291210749.db2.gz QFQUWWYVQFCMNQ-AXMZGBSTSA-N 0 0 292.196 0.181 40 0 CCABRN OCCn1nc(Br)nc1Br ZINC000178653787 189134841 /nfs/dbraw/zinc/13/48/41/189134841.db2.gz PLPVWIVUAGAMLV-UHFFFAOYSA-N 0 0 270.912 0.795 40 0 CCABRN COc1ccccc1NC(=O)C(=O)NCCCCCO ZINC000008169277 261387897 /nfs/dbraw/zinc/38/78/97/261387897.db2.gz JFALNJRFVYWLNC-UHFFFAOYSA-N 0 0 280.324 0.913 40 0 CCABRN COc1nccc(NC(=O)N2CCO[C@@H]([C@H](C)O)C2)n1 ZINC000333858990 205777512 /nfs/dbraw/zinc/77/75/12/205777512.db2.gz YYHOFYYTMQIDGR-DTWKUNHWSA-N 0 0 282.300 0.099 40 0 CCABRN CCOC[C@H]1CCOC12CN(CC(=O)N1CCCC1)C2 ZINC000253386049 189987161 /nfs/dbraw/zinc/98/71/61/189987161.db2.gz VKZBVCCDGZCXKY-CYBMUJFWSA-N 0 0 282.384 0.736 40 0 CCABRN Cc1c[nH]nc1C[C@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000257202115 190010437 /nfs/dbraw/zinc/01/04/37/190010437.db2.gz AKNQJKUIULDNQV-LLVKDONJSA-N 0 0 286.401 0.779 40 0 CCABRN COC(=O)[C@@H]1O[C@H](c2ccccc2)O[C@@H]1C(=O)OC ZINC000257198455 190010455 /nfs/dbraw/zinc/01/04/55/190010455.db2.gz FMSYNRGOFIGJMM-IWIIMEHWSA-N 0 0 266.249 0.815 40 0 CCABRN CS(=O)(=O)NCC[C@@H]1CCCN1C(=O)c1cccnc1 ZINC000257212297 190013042 /nfs/dbraw/zinc/01/30/42/190013042.db2.gz CCSHAQDOGPQSIT-LBPRGKRZSA-N 0 0 297.380 0.626 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2cccs2)CC[C@@H]1O ZINC000257241077 190018558 /nfs/dbraw/zinc/01/85/58/190018558.db2.gz HWMDLFTURXSCJY-QWRGUYRKSA-N 0 0 282.365 0.850 40 0 CCABRN Cc1c[nH]c([C@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257241603 190018788 /nfs/dbraw/zinc/01/87/88/190018788.db2.gz HYRDWCCLVCPREI-JTQLQIEISA-N 0 0 287.323 0.821 40 0 CCABRN CC(=O)N[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H]1O ZINC000257249659 190020402 /nfs/dbraw/zinc/02/04/02/190020402.db2.gz JJGNOQZAUJPMJZ-NXEZZACHSA-N 0 0 289.257 0.786 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000257266919 190023089 /nfs/dbraw/zinc/02/30/89/190023089.db2.gz MFDXFRZKRJQIEW-CQSZACIVSA-N 0 0 280.299 0.471 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@H]1c1ccnc2nccn21 ZINC000257270290 190023605 /nfs/dbraw/zinc/02/36/05/190023605.db2.gz MTODJCBHOLHQCT-NSHDSACASA-N 0 0 295.368 0.673 40 0 CCABRN Cc1ccnc([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257261451 190022318 /nfs/dbraw/zinc/02/23/18/190022318.db2.gz LHJLBFAUNWTRJX-SNVBAGLBSA-N 0 0 285.307 0.498 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCc2cnn(C)c2C)[C@H]1O ZINC000257279334 190025588 /nfs/dbraw/zinc/02/55/88/190025588.db2.gz OGCWTBNZOGACCA-YRGRVCCFSA-N 0 0 281.356 0.316 40 0 CCABRN Cc1ccc2nc(C(=O)N[C@@H]3CCC[C@@H](O)[C@@H]3O)cn2c1 ZINC000257278254 190025875 /nfs/dbraw/zinc/02/58/75/190025875.db2.gz OBNCVZHYTXAAJB-MPKXVKKWSA-N 0 0 289.335 0.647 40 0 CCABRN O=C(N[C@H]1CCCNC1=O)c1ccc(-c2cncnc2)nc1 ZINC000257269041 190024295 /nfs/dbraw/zinc/02/42/95/190024295.db2.gz MOIKXINCQBOWRJ-ZDUSSCGKSA-N 0 0 297.318 0.547 40 0 CCABRN Cn1cnc(C(=O)N2CCC3(CC2)OCCC[C@H]3O)c1 ZINC000257274034 190025000 /nfs/dbraw/zinc/02/50/00/190025000.db2.gz NJGQDNYGKPXUDP-GFCCVEGCSA-N 0 0 279.340 0.566 40 0 CCABRN Cc1c[nH]c([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1 ZINC000257299109 190029327 /nfs/dbraw/zinc/02/93/27/190029327.db2.gz ROTSFTYUJRQDGB-JTQLQIEISA-N 0 0 295.368 0.977 40 0 CCABRN CC(=O)NCc1c[nH]c([C@@H]2CCN(c3cnccn3)C2)n1 ZINC000257304616 190030151 /nfs/dbraw/zinc/03/01/51/190030151.db2.gz SMJRYFBVPCSPDK-LLVKDONJSA-N 0 0 286.339 0.830 40 0 CCABRN C[C@]12CCCN(C(=O)Cn3cccn3)[C@H]1CCCC(=O)N2 ZINC000257309589 190030852 /nfs/dbraw/zinc/03/08/52/190030852.db2.gz UBMMBMVNPYMGOZ-WFASDCNBSA-N 0 0 290.367 0.933 40 0 CCABRN O=C1CO[C@H]2CN(CCCOc3ccccc3F)C[C@@H]2N1 ZINC000257306257 190030880 /nfs/dbraw/zinc/03/08/80/190030880.db2.gz STLXVKHHKRJCDR-JSGCOSHPSA-N 0 0 294.326 0.794 40 0 CCABRN Cc1cc(C(=O)NCc2cn(C)cn2)n2nccc2n1 ZINC000257313369 190032348 /nfs/dbraw/zinc/03/23/48/190032348.db2.gz USCSCDWFKVTALQ-UHFFFAOYSA-N 0 0 270.296 0.701 40 0 CCABRN O=C([C@@H]1CCN(c2ncccn2)C1)N1CCC(O)CC1 ZINC000257318309 190032991 /nfs/dbraw/zinc/03/29/91/190032991.db2.gz VNIUBYMQLUPRAX-LLVKDONJSA-N 0 0 276.340 0.286 40 0 CCABRN O=C(c1cscn1)N1CC[C@](O)(CN2CCOCC2)C1 ZINC000257242079 284762094 /nfs/dbraw/zinc/76/20/94/284762094.db2.gz IBAHODGWRLIALY-ZDUSSCGKSA-N 0 0 297.380 0.052 40 0 CCABRN O=C1N[C@@](O)(C(F)(F)F)C(=O)N[C@H]1Cc1ccccc1 ZINC000002503856 296391767 /nfs/dbraw/zinc/39/17/67/296391767.db2.gz KHNVHJPJQJIRRS-KWQFWETISA-N 0 0 288.225 0.095 40 0 CCABRN CCOC(=O)[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)CC ZINC000242701545 256697903 /nfs/dbraw/zinc/69/79/03/256697903.db2.gz WHKGZJFZYKLEBO-SCRDCRAPSA-N 0 0 297.376 0.848 40 0 CCABRN COC(=O)c1ccc(N2CCN(C=O)CC2)nc1C ZINC000072224716 256704458 /nfs/dbraw/zinc/70/44/58/256704458.db2.gz XZOGWPBBPKFKHG-UHFFFAOYSA-N 0 0 263.297 0.455 40 0 CCABRN CCOC(=O)[C@@H]1NC(=O)CC12CN(C(=O)OC(C)(C)C)C2 ZINC000095698569 256744553 /nfs/dbraw/zinc/74/45/53/256744553.db2.gz HVOJRYNWIYULON-JTQLQIEISA-N 0 0 298.339 0.675 40 0 CCABRN COC[C@H]1CN(C(=O)N2CCCC2)Cc2nnn(C)c21 ZINC000096198513 256820139 /nfs/dbraw/zinc/82/01/39/256820139.db2.gz WEGAAHWJFKZUAQ-SNVBAGLBSA-N 0 0 279.344 0.577 40 0 CCABRN O=C(N[C@@H]1CCc2[nH]c(=O)ccc2C1)[C@H]1CCCO1 ZINC000096189610 256818460 /nfs/dbraw/zinc/81/84/60/256818460.db2.gz AWBWOEFUERBZBP-ZYHUDNBSSA-N 0 0 262.309 0.527 40 0 CCABRN CC[C@@H](C)[C@H](CO)NC(=O)C(=O)N[C@H](CO)[C@H](C)CC ZINC000012403967 256873161 /nfs/dbraw/zinc/87/31/61/256873161.db2.gz LPWFXIFNLFUAHS-KKOKHZNYSA-N 0 0 288.388 0.033 40 0 CCABRN CC(C)NC(=O)N1C[C@H]2C[C@H](C(=O)N3CCCC3)[C@@H](C1)O2 ZINC000096253212 256835435 /nfs/dbraw/zinc/83/54/35/256835435.db2.gz GYHHZABTNGGTTL-FRRDWIJNSA-N 0 0 295.383 0.816 40 0 CCABRN NC(=O)c1nn(-c2ccccc2)c2ncnc(N)c12 ZINC000003852624 388757980 /nfs/dbraw/zinc/75/79/80/388757980.db2.gz VUGPPDLYTZQFGM-UHFFFAOYSA-N 0 0 254.253 0.497 40 0 CCABRN O=c1[nH]c(=O)n([C@@H]2CCOC2)cc1Br ZINC000004995190 388761307 /nfs/dbraw/zinc/76/13/07/388761307.db2.gz DOMUCMNWSIUBDN-RXMQYKEDSA-N 0 0 261.075 0.261 40 0 CCABRN CCC(=O)N1CCC(O)(c2ncc(OC)nc2OC)CC1 ZINC000012146650 388778964 /nfs/dbraw/zinc/77/89/64/388778964.db2.gz MEIBBWBGNANPBV-UHFFFAOYSA-N 0 0 295.339 0.714 40 0 CCABRN C[C@@H]1CN(c2ccc(S(=O)(=O)N(C)C)cc2)NC1=O ZINC000041096422 388860432 /nfs/dbraw/zinc/86/04/32/388860432.db2.gz JFXMXHIBBSACBL-SECBINFHSA-N 0 0 283.353 0.424 40 0 CCABRN NC(=O)[C@H]1CC(=O)N(c2ccccc2N2CCOCC2)C1 ZINC000045958072 388874932 /nfs/dbraw/zinc/87/49/32/388874932.db2.gz LYPBYMIGMZLWKD-NSHDSACASA-N 0 0 289.335 0.361 40 0 CCABRN NS(=O)(=O)c1cncc(Cl)c1N1CCOCC1 ZINC000072210709 388960476 /nfs/dbraw/zinc/96/04/76/388960476.db2.gz FJBVQZUZJWLCLC-UHFFFAOYSA-N 0 0 277.733 0.219 40 0 CCABRN Cc1nccc(N2CCO[C@](C)(C(=O)N(C)C)C2)n1 ZINC000072379712 388961948 /nfs/dbraw/zinc/96/19/48/388961948.db2.gz WPWZNHXEFIYDIU-ZDUSSCGKSA-N 0 0 264.329 0.469 40 0 CCABRN COc1cc([C@@H]2C[C@]2([NH3+])C(=O)[O-])cc(OC)c1O ZINC000062713197 388938499 /nfs/dbraw/zinc/93/84/99/388938499.db2.gz DBLLJIVVSFDCFT-JVXZTZIISA-N 0 0 253.254 0.679 40 0 CCABRN CC(=O)N1CCCC[C@@H]1C[N@H+](CC(=O)[O-])C1CC1 ZINC000079405139 388995915 /nfs/dbraw/zinc/99/59/15/388995915.db2.gz RYTWNTJQHZGYQQ-GFCCVEGCSA-N 0 0 254.330 0.936 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2N1C ZINC000096182531 389048490 /nfs/dbraw/zinc/04/84/90/389048490.db2.gz UOQSSXVYYBQVGZ-MXWKQRLJSA-N 0 0 293.392 0.639 40 0 CCABRN CN1CC2(CCN(Cc3nccs3)CC2)OCC1=O ZINC000096201341 389051177 /nfs/dbraw/zinc/05/11/77/389051177.db2.gz DAXAJEDWYDZFQL-UHFFFAOYSA-N 0 0 281.381 0.966 40 0 CCABRN CC(=O)N1CC[C@]2(CC(C(=O)NCc3ccco3)=NO2)C1 ZINC000096225888 389054541 /nfs/dbraw/zinc/05/45/41/389054541.db2.gz CDMKDUKMRROYJB-AWEZNQCLSA-N 0 0 291.307 0.663 40 0 CCABRN O=C(CCO)N1CC[C@H]2[C@@H]1CC(=O)N2c1ccsc1 ZINC000096246049 389056535 /nfs/dbraw/zinc/05/65/35/389056535.db2.gz PBJWEYUUGSZHAT-QWRGUYRKSA-N 0 0 280.349 0.837 40 0 CCABRN COc1ccc([C@H](O)[C@H](CO)S(C)(=O)=O)cc1 ZINC000096521890 389064074 /nfs/dbraw/zinc/06/40/74/389064074.db2.gz XISHJMRYWZRHCI-QWRGUYRKSA-N 0 0 260.311 0.134 40 0 CCABRN CCOC(=O)[C@H]1OCCN(C(=O)OC(C)(C)C)CC1=O ZINC000102135929 389074338 /nfs/dbraw/zinc/07/43/38/389074338.db2.gz KPLRWEADFOJTOD-JTQLQIEISA-N 0 0 287.312 0.755 40 0 CCABRN COc1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1 ZINC000226280413 389147347 /nfs/dbraw/zinc/14/73/47/389147347.db2.gz WQPNTQUOVFHBSC-UHFFFAOYSA-N 0 0 285.369 0.359 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1([NH3+])C(=O)[O-] ZINC000242495152 389201872 /nfs/dbraw/zinc/20/18/72/389201872.db2.gz FWZNBPRMJSJVHU-CKYFFXLPSA-N 0 0 287.312 0.508 40 0 CCABRN COc1ccc2c(c1OC)[C@@H]1CN(C)C[C@]1(C(=O)[O-])[NH2+]C2 ZINC000242543541 389201948 /nfs/dbraw/zinc/20/19/48/389201948.db2.gz KEULVJXPNSHRRC-BONVTDFDSA-N 0 0 292.335 0.659 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C[NH3+])CO ZINC000252516048 389265200 /nfs/dbraw/zinc/26/52/00/389265200.db2.gz PQYUHIBDQDXRFX-TUAOUCFPSA-N 0 0 289.784 0.788 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NCc1cccc(C)c1 ZINC000408708182 389374586 /nfs/dbraw/zinc/37/45/86/389374586.db2.gz VORZOXVNSXARKW-LBPRGKRZSA-N 0 0 264.325 0.498 40 0 CCABRN CN(Cc1ccc(/C=C\C(N)=O)o1)S(C)(=O)=O ZINC000408715108 389376074 /nfs/dbraw/zinc/37/60/74/389376074.db2.gz JODGEMNELCFFHV-WAYWQWQTSA-N 0 0 258.299 0.170 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccn3)C(=O)[C@@H]12 ZINC000409276298 389377246 /nfs/dbraw/zinc/37/72/46/389377246.db2.gz PIUYAKKWZBNDBA-ZAZJYDDPSA-N 0 0 270.288 0.910 40 0 CCABRN CS(=O)(=O)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 ZINC000503880663 390462331 /nfs/dbraw/zinc/46/23/31/390462331.db2.gz UTMJANHNYCYAJI-QWHCGFSZSA-N 0 0 281.381 0.690 40 0 CCABRN O=C1Nc2ccccc2N[C@@H]2CS(=O)(=O)C[C@H]2N1 ZINC000575422910 390840256 /nfs/dbraw/zinc/84/02/56/390840256.db2.gz XSMUIOUQZWLQOF-NXEZZACHSA-N 0 0 267.310 0.399 40 0 CCABRN O=C1Nc2ccccc2N[C@H]2CS(=O)(=O)C[C@@H]2N1 ZINC000575422912 390840397 /nfs/dbraw/zinc/84/03/97/390840397.db2.gz XSMUIOUQZWLQOF-UWVGGRQHSA-N 0 0 267.310 0.399 40 0 CCABRN C[C@@H]1CCC[C@H](C)N1C(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496033 296464673 /nfs/dbraw/zinc/46/46/73/296464673.db2.gz BJSRIDCZOXNTSP-PHIMTYICSA-N 0 0 286.397 0.978 40 0 CCABRN Cc1c[nH]nc1[C@]1(C)CN(S(C)(=O)=O)CCO1 ZINC000205672810 397431205 /nfs/dbraw/zinc/43/12/05/397431205.db2.gz UYSBZNKAKAGRLD-JTQLQIEISA-N 0 0 259.331 0.225 40 0 CCABRN Cn1nnc2c1ncnc2NCCCN1CCCC1=O ZINC000004941897 170043343 /nfs/dbraw/zinc/04/33/43/170043343.db2.gz PIWUFAAOJRXGOG-UHFFFAOYSA-N 0 0 275.316 0.183 40 0 CCABRN Cc1ccc(NC(=O)C(=O)NCCCO)c(C)c1 ZINC000005184353 170074450 /nfs/dbraw/zinc/07/44/50/170074450.db2.gz XFPUOBVKKXJLIC-UHFFFAOYSA-N 0 0 250.298 0.741 40 0 CCABRN C[C@@H](O)C[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-] ZINC000005257880 170080424 /nfs/dbraw/zinc/08/04/24/170080424.db2.gz PRQGGXQGNROMAO-KCJUWKMLSA-N 0 0 282.296 0.144 40 0 CCABRN CCOC(=O)C(=O)CC1=N[C@@H]2CCCC[C@H]2N(C)C1=O ZINC000005410817 170095765 /nfs/dbraw/zinc/09/57/65/170095765.db2.gz GJZKJHCOBJEFLE-MWLCHTKSSA-N 0 0 280.324 0.733 40 0 CCABRN COC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)NC=O ZINC000005640347 170122918 /nfs/dbraw/zinc/12/29/18/170122918.db2.gz RXCRRUHFHNZMBK-SNVBAGLBSA-N 0 0 267.281 0.534 40 0 CCABRN O=S1(=O)CC[C@@H](Sc2nnnn2-c2ccccc2)C1 ZINC000005685255 170128532 /nfs/dbraw/zinc/12/85/32/170128532.db2.gz FJWKBVJCBPSGJM-SNVBAGLBSA-N 0 0 296.377 0.942 40 0 CCABRN CCNC(=S)NNC(=S)NNc1ccccc1 ZINC000005734144 170135321 /nfs/dbraw/zinc/13/53/21/170135321.db2.gz XKEPJRDJWUIHSL-UHFFFAOYSA-N 0 0 269.399 0.877 40 0 CCABRN CN1C=Nc2c(ncn2[C@@H]2CC[C@H](CO)O2)[C@@H]1O ZINC000005883800 170150017 /nfs/dbraw/zinc/15/00/17/170150017.db2.gz YWTQNDFEJJIOOG-FYBVGQRMSA-N 0 0 252.274 0.149 40 0 CCABRN CCOC(=O)C1=C(O)C(=O)N(c2ccc(OC)cc2)C1 ZINC000005952911 170161365 /nfs/dbraw/zinc/16/13/65/170161365.db2.gz IAAAXZYJQGBCNR-LLVKDONJSA-N 0 0 277.276 0.790 40 0 CCABRN NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cnc2ccccc2c1 ZINC000006576390 170214924 /nfs/dbraw/zinc/21/49/24/170214924.db2.gz SMEWQUBQICFZMJ-DGCLKSJQSA-N 0 0 285.303 0.296 40 0 CCABRN COC(=O)c1ccc(NS(C)(=O)=O)cc1OC ZINC000006667038 170224227 /nfs/dbraw/zinc/22/42/27/170224227.db2.gz UGQNIPSTEHXMQA-UHFFFAOYSA-N 0 0 259.283 0.853 40 0 CCABRN CC(C)(C)NS(=O)(=O)c1csc(C(N)=O)c1 ZINC000006678635 170226028 /nfs/dbraw/zinc/22/60/28/170226028.db2.gz BHZLSAOMYZSCMY-UHFFFAOYSA-N 0 0 262.356 0.924 40 0 CCABRN Cc1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1F ZINC000009982407 170392843 /nfs/dbraw/zinc/39/28/43/170392843.db2.gz COFIXXHYTOUIGX-QMMMGPOBSA-N 0 0 254.261 0.570 40 0 CCABRN Cc1cc(C)n2ncc(C(=O)N[C@@H](C)Cn3cncn3)c2n1 ZINC000019116553 170752405 /nfs/dbraw/zinc/75/24/05/170752405.db2.gz IOOOXEYYRDSNEX-JTQLQIEISA-N 0 0 299.338 0.756 40 0 CCABRN COc1cc(NC(=S)C(N)=O)cc(OC)c1OC ZINC000020228328 171093178 /nfs/dbraw/zinc/09/31/78/171093178.db2.gz IYLMMTPZZMFZLM-UHFFFAOYSA-N 0 0 270.310 0.937 40 0 CCABRN Cn1cc(C(=O)NCCO)c(=O)c2cc(F)ccc21 ZINC000022236154 171380451 /nfs/dbraw/zinc/38/04/51/171380451.db2.gz WRBGPTVPDXBXFZ-UHFFFAOYSA-N 0 0 264.256 0.400 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1cccc(OC)c1 ZINC000038946134 174159701 /nfs/dbraw/zinc/15/97/01/174159701.db2.gz VIJRSVOTFMUJDT-UHFFFAOYSA-N 0 0 294.351 0.854 40 0 CCABRN CC(C)COC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000040166665 174198510 /nfs/dbraw/zinc/19/85/10/174198510.db2.gz YTGQVJHTPHRMJK-QMMMGPOBSA-N 0 0 251.373 0.721 40 0 CCABRN CCC(=O)Nc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 ZINC000045953768 175389210 /nfs/dbraw/zinc/38/92/10/175389210.db2.gz IEMOKXTVMILUPN-SECBINFHSA-N 0 0 275.308 0.873 40 0 CCABRN CC(=O)N1CCC[C@H](c2ncc(C(N)=O)c(C)n2)C1 ZINC000072351989 176374251 /nfs/dbraw/zinc/37/42/51/176374251.db2.gz ICQKJXQAKKJDEV-JTQLQIEISA-N 0 0 262.313 0.610 40 0 CCABRN Cc1cc(CCC(N)=O)nc([C@H]2CCCCN2CCO)n1 ZINC000072366571 176381961 /nfs/dbraw/zinc/38/19/61/176381961.db2.gz VCOGRKMAEOVJKW-CYBMUJFWSA-N 0 0 292.383 0.722 40 0 CCABRN CNC(=O)[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072368507 176383837 /nfs/dbraw/zinc/38/38/37/176383837.db2.gz NHVYAGHEHGQJNN-VIFPVBQESA-N 0 0 250.302 0.018 40 0 CCABRN COCC(=O)N[C@H](C)c1nc(-c2cccnc2)n[nH]1 ZINC000072373515 176384642 /nfs/dbraw/zinc/38/46/42/176384642.db2.gz IELZKHGZWJJKHV-MRVPVSSYSA-N 0 0 261.285 0.690 40 0 CCABRN Cc1nn(CCC(N)=O)c(=O)c2cc3ccsc3n21 ZINC000072373503 176384722 /nfs/dbraw/zinc/38/47/22/176384722.db2.gz JFHNBZIZBLSOBX-UHFFFAOYSA-N 0 0 276.321 0.895 40 0 CCABRN COCC(=O)N[C@@H](C)c1nc(-c2cccnc2)n[nH]1 ZINC000072373514 176384878 /nfs/dbraw/zinc/38/48/78/176384878.db2.gz IELZKHGZWJJKHV-QMMMGPOBSA-N 0 0 261.285 0.690 40 0 CCABRN Cc1cc(N(C)C)nc([C@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000072381077 176387622 /nfs/dbraw/zinc/38/76/22/176387622.db2.gz GNZHJCARUSTOPA-NSHDSACASA-N 0 0 298.412 0.990 40 0 CCABRN CNc1nccnc1C1CCN(S(C)(=O)=O)CC1 ZINC000072381670 176387719 /nfs/dbraw/zinc/38/77/19/176387719.db2.gz YXMPOEWQWFXGJL-UHFFFAOYSA-N 0 0 270.358 0.657 40 0 CCABRN O=C(c1cnccn1)N1CCC[C@@H]1c1cc(CCO)n[nH]1 ZINC000072385269 176389743 /nfs/dbraw/zinc/38/97/43/176389743.db2.gz JTFHFACWCNFPGA-CYBMUJFWSA-N 0 0 287.323 0.712 40 0 CCABRN Cn1cc(C(=O)N2CCO[C@H](c3cc[nH]n3)C2)cn1 ZINC000072386007 176391122 /nfs/dbraw/zinc/39/11/22/176391122.db2.gz QEAYBWLGMKITBC-NSHDSACASA-N 0 0 261.285 0.357 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2cnccn2)c1 ZINC000072386244 176391476 /nfs/dbraw/zinc/39/14/76/176391476.db2.gz GHSYCHHVNDFQCY-NSHDSACASA-N 0 0 293.352 0.736 40 0 CCABRN CN1CCC[C@](C)(c2n[nH]cc2S(C)(=O)=O)C1 ZINC000072388695 176393107 /nfs/dbraw/zinc/39/31/07/176393107.db2.gz LVMJHBNTHJLFEV-NSHDSACASA-N 0 0 257.359 0.797 40 0 CCABRN Cc1nc(N)ncc1C(=O)N1CCC[C@]1(C)C(=O)N(C)C ZINC000072392239 176394024 /nfs/dbraw/zinc/39/40/24/176394024.db2.gz LZVZGHYHRGYJGP-CQSZACIVSA-N 0 0 291.355 0.450 40 0 CCABRN Cn1cc(CN2CCOC[C@H](Oc3cnccn3)C2)cn1 ZINC000077265936 177246393 /nfs/dbraw/zinc/24/63/93/177246393.db2.gz XLLATCMZTYQSMG-CYBMUJFWSA-N 0 0 289.339 0.490 40 0 biogenic,in-vitro CCABRN N#Cc1cc(Br)cnc1NCC(N)=O ZINC000117296429 544565318 /nfs/dbraw/zinc/56/53/18/544565318.db2.gz BTEMLUSNFJLQNO-UHFFFAOYSA-N 0 0 255.075 0.613 40 0 CCABRN C[C@](O)(Cn1cncn1)c1ccn(CC(F)F)n1 ZINC000256050474 544934018 /nfs/dbraw/zinc/93/40/18/544934018.db2.gz FDKHCYZVAYFXPC-JTQLQIEISA-N 0 0 257.244 0.647 40 0 CCABRN COc1ccc(CSc2nnc(C)c(=O)n2N)cc1 ZINC000076568610 260166821 /nfs/dbraw/zinc/16/68/21/260166821.db2.gz ZAJSQNOCCHMBPJ-UHFFFAOYSA-N 0 0 278.337 0.961 40 0 CCABRN C[C@@H]1CCc2[nH]nc(C(=O)N3CCS(=O)(=O)CC3)c2C1 ZINC000012146916 287825340 /nfs/dbraw/zinc/82/53/40/287825340.db2.gz NYDUJNDGSUGROH-SECBINFHSA-N 0 0 297.380 0.405 40 0 CCABRN CO[C@H]1Cn2cccc2CN(C(=O)c2ccnnc2)C1 ZINC000247822199 277354029 /nfs/dbraw/zinc/35/40/29/277354029.db2.gz DKHOSVCSQVVJJO-ZDUSSCGKSA-N 0 0 272.308 0.949 40 0 CCABRN COc1cc2c(cc1OC)C(=O)[C@@]1(CO)COC(=O)[C@@H]1C2 ZINC000001595153 277393617 /nfs/dbraw/zinc/39/36/17/277393617.db2.gz RLDUUEZSGHTTAF-BONVTDFDSA-N 0 0 292.287 0.594 40 0 CCABRN CC(=O)Nc1nc2ncc(C)nc2c(NC(C)=O)n1 ZINC000001721446 278214791 /nfs/dbraw/zinc/21/47/91/278214791.db2.gz UIWFEOZFKOJIDQ-UHFFFAOYSA-N 0 0 260.257 0.645 40 0 CCABRN O=S1(=O)C[C@H]2NC(=S)N(c3nccs3)[C@@H]2C1 ZINC000012175461 280352115 /nfs/dbraw/zinc/35/21/15/280352115.db2.gz OAEKVIRRDOZMIG-PHDIDXHHSA-N 0 0 275.380 0.003 40 0 CCABRN CC[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)N1 ZINC000000896838 288358242 /nfs/dbraw/zinc/35/82/42/288358242.db2.gz AGMMTXLNIQSRCG-VIFPVBQESA-N 0 0 289.744 0.879 40 0 world CCABRN CN(C)S(=O)(=O)N1CCCC[C@H]1c1cc[nH]n1 ZINC000072381783 289254430 /nfs/dbraw/zinc/25/44/30/289254430.db2.gz REPOOUFMSYQYFX-JTQLQIEISA-N 0 0 258.347 0.743 40 0 CCABRN CN1CCNC(=O)C12CCN(c1nccs1)CC2 ZINC000096077111 290060793 /nfs/dbraw/zinc/06/07/93/290060793.db2.gz OTXIOIXQAKXLEP-UHFFFAOYSA-N 0 0 266.370 0.544 40 0 CCABRN Cc1ncoc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257299994 293670068 /nfs/dbraw/zinc/67/00/68/293670068.db2.gz RSLVBRGHEZCNHX-CABZTGNLSA-N 0 0 252.270 0.349 40 0 CCABRN CO[C@H]1CN(C(=O)c2ncccn2)CC[C@@]12CCCO2 ZINC000257202597 294574697 /nfs/dbraw/zinc/57/46/97/294574697.db2.gz AMOGTCGGOITJTG-FZMZJTMJSA-N 0 0 277.324 0.887 40 0 CCABRN C[C@H](C(=O)NCC(=O)C1CC1)n1nnnc1C(C)(C)C ZINC000331409075 298145427 /nfs/dbraw/zinc/14/54/27/298145427.db2.gz AVWBLZILHQAVEF-MRVPVSSYSA-N 0 0 279.344 0.627 40 0 CCABRN [NH3+]C[C@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217977256 303430656 /nfs/dbraw/zinc/43/06/56/303430656.db2.gz NFZQQIGVRFLBCB-GXSJLCMTSA-N 0 0 255.295 0.262 40 0 CCABRN CNC(=O)[C@@H]1CN(c2ncccn2)CCN1C(C)C ZINC000248003712 334293190 /nfs/dbraw/zinc/29/31/90/334293190.db2.gz OVCPCBWBXUYQNI-NSHDSACASA-N 0 0 263.345 0.122 40 0 CCABRN Cc1cc(NC(=S)NC[C@H]2CCS(=O)(=O)C2)no1 ZINC000575425286 545102305 /nfs/dbraw/zinc/10/23/05/545102305.db2.gz SSBVORKVOFURJY-MRVPVSSYSA-N 0 0 289.382 0.704 40 0 CCABRN COc1ccc(OC)c(/C=C/C(=O)NCCO)c1 ZINC000062714608 524797712 /nfs/dbraw/zinc/79/77/12/524797712.db2.gz JREUQZJEHOMNJF-ZZXKWVIFSA-N 0 0 251.282 0.826 40 0 CCABRN Cn1cc(CC(=O)N2CCC[C@H]2Cn2ccnn2)cn1 ZINC000671493323 545250288 /nfs/dbraw/zinc/25/02/88/545250288.db2.gz RXIMLPRDTQKQKK-LBPRGKRZSA-N 0 0 274.328 0.245 40 0 CCABRN CCCCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCCCC ZINC000004683155 570216032 /nfs/dbraw/zinc/21/60/32/570216032.db2.gz DNTPWBUEQMSTPU-RYUDHWBXSA-N 0 0 288.388 0.321 40 0 CCABRN COc1ncccc1NC(=S)NCCN1CCOCC1 ZINC000223892525 230399370 /nfs/dbraw/zinc/39/93/70/230399370.db2.gz PLMPOJPJOOCSQI-UHFFFAOYSA-N 0 0 296.396 0.709 40 0 CCABRN Cc1nnc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@H]3C2)s1 ZINC000096043166 185070425 /nfs/dbraw/zinc/07/04/25/185070425.db2.gz YNSOJFGXVPMZMO-AXFHLTTASA-N 0 0 296.396 0.919 40 0 CCABRN CCOc1ncnc2c1CCN(C(=O)N(C)C)CC2 ZINC000096058775 185079325 /nfs/dbraw/zinc/07/93/25/185079325.db2.gz LYVBXGNCCYMZNC-UHFFFAOYSA-N 0 0 264.329 0.958 40 0 CCABRN COC[C@@H]1CN(Cc2ccccn2)Cc2nnn(C)c21 ZINC000096060613 185080366 /nfs/dbraw/zinc/08/03/66/185080366.db2.gz DQTBBDLGMAHUGW-NSHDSACASA-N 0 0 273.340 0.956 40 0 CCABRN O=C(c1n[nH]c2c1CCN(CC1CC1)C2)N1CCOCC1 ZINC000096066655 185084927 /nfs/dbraw/zinc/08/49/27/185084927.db2.gz YPFQDUPXYRWAPF-UHFFFAOYSA-N 0 0 290.367 0.650 40 0 CCABRN O=C(CO)N1CC[C@]2(CC(=O)N(c3cccc(F)c3)C2)C1 ZINC000096077947 185089607 /nfs/dbraw/zinc/08/96/07/185089607.db2.gz DIUBFRHGUFQTPV-HNNXBMFYSA-N 0 0 292.310 0.773 40 0 CCABRN O=C(NC1CCC1)[C@@H]1CCC2(CN(c3nncs3)C2)O1 ZINC000096078059 185089624 /nfs/dbraw/zinc/08/96/24/185089624.db2.gz AEEIYSXSZPJXDY-JTQLQIEISA-N 0 0 294.380 0.945 40 0 CCABRN CC(C)N1C[C@@H]2CN(C(=O)c3c[nH]cn3)C[C@@H]2C1=O ZINC000096080629 185091321 /nfs/dbraw/zinc/09/13/21/185091321.db2.gz NECSLVXXMVQJMO-UWVGGRQHSA-N 0 0 262.313 0.349 40 0 CCABRN O=C(c1ccc[nH]1)N1C[C@H]2C[C@@H]1[C@H]2C(=O)N1CCOCC1 ZINC000096083457 185092201 /nfs/dbraw/zinc/09/22/01/185092201.db2.gz OCIPEXUIBHZRCX-RTXFEEFZSA-N 0 0 289.335 0.334 40 0 CCABRN COCc1cnc2n1CCN(S(=O)(=O)N(C)C)[C@@H]2C ZINC000096109592 185099619 /nfs/dbraw/zinc/09/96/19/185099619.db2.gz BJVCNXRIAXZAIM-SECBINFHSA-N 0 0 288.373 0.213 40 0 CCABRN CCOCC(=O)N1CCn2c(COC)cnc2[C@H]1C ZINC000096109587 185100400 /nfs/dbraw/zinc/10/04/00/185100400.db2.gz KYMXWDXBUIIFJF-SNVBAGLBSA-N 0 0 267.329 0.969 40 0 CCABRN COCCN1CCc2nc(N3CCOCC3)nc(C)c2C1 ZINC000096253887 349618949 /nfs/dbraw/zinc/61/89/49/349618949.db2.gz YOGHMUPAZMPZBI-UHFFFAOYSA-N 0 0 292.383 0.626 40 0 CCABRN CN(C)S(=O)(=O)c1ccc2c(c1)O[C@@H]1C=NN[C@H]1N2 ZINC000255188220 282165024 /nfs/dbraw/zinc/16/50/24/282165024.db2.gz JAGVHXBKBMRPFQ-GHMZBOCLSA-N 0 0 282.325 0.025 40 0 CCABRN CC(=O)N[C@@H](c1c(C)[nH][nH]c1=O)C(Cl)(Cl)Cl ZINC000100989712 349660722 /nfs/dbraw/zinc/66/07/22/349660722.db2.gz XFTHKTNRRGKVAM-RITPCOANSA-N 0 0 286.546 0.983 40 0 CCABRN CC(C)N1CC[C@H](NC(=O)c2ncccc2O)C1=O ZINC000114799753 349839218 /nfs/dbraw/zinc/83/92/18/349839218.db2.gz AKHQVSDHVZYYDW-VIFPVBQESA-N 0 0 263.297 0.526 40 0 CCABRN CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ccncn3)C[C@H]21 ZINC000096043311 136518156 /nfs/dbraw/zinc/51/81/56/136518156.db2.gz ZGXOWPBQXANAMN-FRRDWIJNSA-N 0 0 290.367 0.796 40 0 CCABRN O=C(c1ccc2c(c1)OCO2)N1CCN2C(=O)NC[C@H]2C1 ZINC000085436049 179062633 /nfs/dbraw/zinc/06/26/33/179062633.db2.gz BFNNIRTVFUEZNZ-JTQLQIEISA-N 0 0 289.291 0.265 40 0 biogenic,in-vitro CCABRN O=C(Cc1c[nH]c2ccccc12)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468495 179073126 /nfs/dbraw/zinc/07/31/26/179073126.db2.gz YIULDQHCSIOHLO-YWPYICTPSA-N 0 0 288.347 0.958 40 0 CCABRN COc1cc(OC)cc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 ZINC000085468704 179073833 /nfs/dbraw/zinc/07/38/33/179073833.db2.gz JLLVBFFHNXHJDI-JTNHKYCSSA-N 0 0 295.335 0.565 40 0 CCABRN O=C(CCc1ccccc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085469084 179073990 /nfs/dbraw/zinc/07/39/90/179073990.db2.gz RMQKWXWPNJWPNF-MGPQQGTHSA-N 0 0 263.337 0.867 40 0 CCABRN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2[N@@H+]1CCn1cncn1 ZINC000261588710 137010874 /nfs/dbraw/zinc/01/08/74/137010874.db2.gz KHQBXIZPAPAXHU-SRVKXCTJSA-N 0 0 264.329 0.996 40 0 CCABRN CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)C1=O ZINC000000168444 347940806 /nfs/dbraw/zinc/94/08/06/347940806.db2.gz RFZBVKYVEUTCMN-VIFPVBQESA-N 0 0 267.306 0.839 40 0 CCABRN CCOC(=O)[C@H](NC(C)=O)[C@@H](O)c1ccccc1 ZINC000001561864 347956406 /nfs/dbraw/zinc/95/64/06/347956406.db2.gz SGLBFMMJGKAWGH-NEPJUHHUSA-N 0 0 251.282 0.788 40 0 CCABRN CSCC[C@@H]([NH3+])C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000001605260 347957773 /nfs/dbraw/zinc/95/77/73/347957773.db2.gz ZYTPOUNUXRBYGW-HTQZYQBOSA-N 0 0 280.415 0.389 40 0 endogenous,in-man CCABRN CCOC(=O)[C@@H](C(=O)CC)[C@@H](COC)C(=O)OC ZINC000001707729 347960485 /nfs/dbraw/zinc/96/04/85/347960485.db2.gz QAADXHVYOIUFQV-PSASIEDQSA-N 0 0 260.286 0.580 40 0 CCABRN COC1=C(OCc2ccccc2)C(=O)O[C@@H]1[C@@H](O)CO ZINC000001683703 347960644 /nfs/dbraw/zinc/96/06/44/347960644.db2.gz AILQPWFOLPZVON-WDEREUQCSA-N 0 0 280.276 0.340 40 0 CCABRN O=C([O-])[C@H]([C@H]1[NH2+]CCS1)N1C(=O)c2ccccc2C1=O ZINC000001707356 347960652 /nfs/dbraw/zinc/96/06/52/347960652.db2.gz QNFIQGFJXILBFE-UWVGGRQHSA-N 0 0 292.316 0.398 40 0 in-vitro CCABRN C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000004476518 347995169 /nfs/dbraw/zinc/99/51/69/347995169.db2.gz QLPFCVOKIOZXPQ-SRVKXCTJSA-N 0 0 268.357 0.977 40 0 CCABRN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)OC[C@H]3O[C@@]2(CO)O1 ZINC000004429961 347995415 /nfs/dbraw/zinc/99/54/15/347995415.db2.gz GQXSDDHYUVYJCQ-HNBLOZHYSA-N 0 0 260.286 0.377 40 0 CCABRN c1ccc(N2CCN(CCc3nn[nH]n3)CC2)cc1 ZINC000005421643 348001045 /nfs/dbraw/zinc/00/10/45/348001045.db2.gz XTTHMUYLNLEJRS-UHFFFAOYSA-N 0 0 258.329 0.564 40 0 in-man CCABRN C[C@@H]1CCc2[nH]nc(C(=O)NCC[S@](C)=O)c2C1 ZINC000019497097 348063976 /nfs/dbraw/zinc/06/39/76/348063976.db2.gz LZBMTGBBGKJVCW-NTCNTBNZSA-N 0 0 269.370 0.643 40 0 CCABRN CCOc1ncccc1C(=O)N[C@@H]1CCCNC1=O ZINC000019531540 348064553 /nfs/dbraw/zinc/06/45/53/348064553.db2.gz OUILNGOYJYLMSR-SNVBAGLBSA-N 0 0 263.297 0.489 40 0 CCABRN Cc1c(C(=O)NCCC(=O)N2CCCCC2)cnn1C ZINC000019553457 348064659 /nfs/dbraw/zinc/06/46/59/348064659.db2.gz VAEMHCXWYRRJIV-UHFFFAOYSA-N 0 0 278.356 0.861 40 0 CCABRN CC(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000014257798 348035244 /nfs/dbraw/zinc/03/52/44/348035244.db2.gz AICQWCSQESWJSE-UHFFFAOYSA-N 0 0 250.283 0.689 40 0 CCABRN Cn1nnc(NC(=O)c2ccc3c(c2)OCCO3)n1 ZINC000014258546 348035250 /nfs/dbraw/zinc/03/52/50/348035250.db2.gz DSNQJJGOQHMYDX-UHFFFAOYSA-N 0 0 261.241 0.234 40 0 CCABRN Cc1ccn(C[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)n1 ZINC000019237966 348059008 /nfs/dbraw/zinc/05/90/08/348059008.db2.gz UNVLNEYDGOTZNA-SNVBAGLBSA-N 0 0 285.369 0.085 40 0 CCABRN CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O ZINC000028114965 348105029 /nfs/dbraw/zinc/10/50/29/348105029.db2.gz MNCZEPYRRZALPU-UHFFFAOYSA-N 0 0 256.737 0.668 40 0 CCABRN O=C(CCN1C(=O)CCC1=O)NCc1cccnc1 ZINC000028200612 348105765 /nfs/dbraw/zinc/10/57/65/348105765.db2.gz UEGIEBAEWBKKMD-UHFFFAOYSA-N 0 0 261.281 0.237 40 0 CCABRN O=C1Cc2ccccc2C(=O)N1CCN1CCOCC1 ZINC000031793825 348127827 /nfs/dbraw/zinc/12/78/27/348127827.db2.gz WMRDUIGMQVIXIF-UHFFFAOYSA-N 0 0 274.320 0.544 40 0 CCABRN C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@H](O)[C@H](C)O ZINC000031166813 348123220 /nfs/dbraw/zinc/12/32/20/348123220.db2.gz JTHHOHSDOJJNFN-ZXSHYABSSA-N 0 0 296.319 0.644 40 0 biogenic,in-vitro CCABRN CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000047081158 348371029 /nfs/dbraw/zinc/37/10/29/348371029.db2.gz GIQJZCNBOGMBFL-LLVKDONJSA-N 0 0 282.365 0.833 40 0 CCABRN C[NH2+]CCCNCc1ccccc1OCC(=O)[O-] ZINC000062718509 348669041 /nfs/dbraw/zinc/66/90/41/348669041.db2.gz HEBAWGQOSQFRME-UHFFFAOYSA-N 0 0 252.314 0.849 40 0 CCABRN COC[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1 ZINC000068968460 348828221 /nfs/dbraw/zinc/82/82/21/348828221.db2.gz VPKZSROPMJNVIL-CABZTGNLSA-N 0 0 251.282 0.978 40 0 CCABRN CCc1nnc(Sc2ccc(C(N)=O)cc2N)n1N ZINC000070462371 348891197 /nfs/dbraw/zinc/89/11/97/348891197.db2.gz SQXYPGVSEWWVMR-UHFFFAOYSA-N 0 0 278.341 0.387 40 0 CCABRN CS(=O)(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000070237866 348879739 /nfs/dbraw/zinc/87/97/39/348879739.db2.gz ZHJKCLRTZSGCEW-UHFFFAOYSA-N 0 0 256.327 0.895 40 0 CCABRN O=C(c1ccc2nsnc2c1)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162468 349025676 /nfs/dbraw/zinc/02/56/76/349025676.db2.gz ZLLLGLCZJSRTOK-GMSGAONNSA-N 0 0 275.289 0.831 40 0 CCABRN O=C(/C=C/c1ccc2c(c1)OCO2)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162311 349025994 /nfs/dbraw/zinc/02/59/94/349025994.db2.gz YJQLRRJDECGQKU-LOMYTOQZSA-N 0 0 287.271 0.955 40 0 CCABRN CN([C@@H]1CCCN(c2ccccn2)C1)S(C)(=O)=O ZINC000078401355 349137210 /nfs/dbraw/zinc/13/72/10/349137210.db2.gz DLZOCEGZVNRNJB-LLVKDONJSA-N 0 0 269.370 0.942 40 0 CCABRN Cn1cccc1C(=O)N[C@H]1CN(C(N)=O)[C@@H]2CCCO[C@@H]21 ZINC000107206892 186162627 /nfs/dbraw/zinc/16/26/27/186162627.db2.gz CDCLHSSHRZHGCA-HOSYDEDBSA-N 0 0 292.339 0.065 40 0 CCABRN COCCNC(=O)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000107802057 186191400 /nfs/dbraw/zinc/19/14/00/186191400.db2.gz XSANBQVDXXXQNO-XYYAHUGASA-N 0 0 290.367 0.702 40 0 CCABRN Cc1cccn2c(=O)c(C(=O)NC(C)C)c(O)nc12 ZINC000164568230 350781036 /nfs/dbraw/zinc/78/10/36/350781036.db2.gz NEFXDLSJRQSTIW-UHFFFAOYSA-N 0 0 261.281 0.847 40 0 CCABRN Nc1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C(=O)C2 ZINC000216207940 351940242 /nfs/dbraw/zinc/94/02/42/351940242.db2.gz RUNPOBQSIRWWAJ-LLVKDONJSA-N 0 0 260.293 0.973 40 0 CCABRN O=C(Nc1ccc(F)cc1)N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O ZINC000225505038 352007334 /nfs/dbraw/zinc/00/73/34/352007334.db2.gz PCZMZSQAQUTNBD-PUYANOKMSA-N 0 0 284.287 0.050 40 0 biogenic,in-vitro CCABRN O=C(Nc1cnc(N2CCOCC2)nc1)c1ncccn1 ZINC000224250365 351997332 /nfs/dbraw/zinc/99/73/32/351997332.db2.gz RSQGBGSXGCNEKG-UHFFFAOYSA-N 0 0 286.295 0.356 40 0 CCABRN CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225077140 352000345 /nfs/dbraw/zinc/00/03/45/352000345.db2.gz CRLABWICAPLZFB-UHFFFAOYSA-N 0 0 282.321 0.638 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)N1CCCCCC1 ZINC000225962981 352018580 /nfs/dbraw/zinc/01/85/80/352018580.db2.gz TYDRHDJKDBATLU-UHFFFAOYSA-N 0 0 277.390 0.127 40 0 CCABRN CN(c1cc(C(N)=O)ccc1Cl)S(C)(=O)=O ZINC000225972249 352018595 /nfs/dbraw/zinc/01/85/95/352018595.db2.gz DELFQZZZSRBINE-UHFFFAOYSA-N 0 0 262.718 0.835 40 0 CCABRN CO[C@H]1CN(Cc2nccn2C)C[C@@]12CCCO2 ZINC000257310557 352552794 /nfs/dbraw/zinc/55/27/94/352552794.db2.gz UFPQYXPQLNOBBK-AAEUAGOBSA-N 0 0 251.330 0.800 40 0 CCABRN CCNc1cc(-c2cccnc2)nc(NCCO)n1 ZINC000328959502 202130739 /nfs/dbraw/zinc/13/07/39/202130739.db2.gz AURKWZAZRWUEBV-UHFFFAOYSA-N 0 0 259.313 0.218 40 0 CCABRN CC(C)(C)OC(=O)N[C@@H]1CCc2c(CO)nnn2C1 ZINC000382707199 357715009 /nfs/dbraw/zinc/71/50/09/357715009.db2.gz USECTCDQHMQMSD-MRVPVSSYSA-N 0 0 268.317 0.610 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575403098 359042830 /nfs/dbraw/zinc/04/28/30/359042830.db2.gz CRPGIWHZKIVWDK-RKQHYHRCSA-N 0 0 292.379 0.738 40 0 CCABRN O=C(CCF)N1CC2(C1)CC[C@H](CN1CCCC1=O)CO2 ZINC000575403578 359042907 /nfs/dbraw/zinc/04/29/07/359042907.db2.gz HKDIDRLMVTVRQJ-GFCCVEGCSA-N 0 0 298.358 0.976 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)c3cnccn3)C2)C1 ZINC000575402623 359042962 /nfs/dbraw/zinc/04/29/62/359042962.db2.gz DAYCSLRDNXQOLO-VIFPVBQESA-N 0 0 265.338 0.823 40 0 CCABRN CC(C)C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575403917 359043863 /nfs/dbraw/zinc/04/38/63/359043863.db2.gz IXDASAOWNNFMEZ-JHJVBQTASA-N 0 0 280.368 0.738 40 0 CCABRN CS(=O)(=O)NC[C@@H]1CCn2nccc2CN1CC1CC1 ZINC000585098575 359247806 /nfs/dbraw/zinc/24/78/06/359247806.db2.gz ZJNDGPIKAJUBDO-LBPRGKRZSA-N 0 0 298.412 0.417 40 0 CCABRN Cc1cccc(C(=O)N2Cc3ccnn3CC[C@H]2CO)n1 ZINC000585096961 359248105 /nfs/dbraw/zinc/24/81/05/359248105.db2.gz GAANHHJLLMXXDW-ZDUSSCGKSA-N 0 0 286.335 0.994 40 0 CCABRN O=C(C1CC(O)C1)N1CC[C@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000585107676 359248774 /nfs/dbraw/zinc/24/87/74/359248774.db2.gz QGRIXRHXPORLTB-TYUFSLCMSA-N 0 0 278.352 0.369 40 0 CCABRN Cn1nccc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2CC1CC1 ZINC000585107629 359249446 /nfs/dbraw/zinc/24/94/46/359249446.db2.gz ATUKFCWAZDPLLF-WCQYABFASA-N 0 0 288.351 0.646 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cc[nH]c(=O)c2)[C@@H]1OC ZINC000585286012 359260962 /nfs/dbraw/zinc/26/09/62/359260962.db2.gz HEWIWZNSSLYZQL-WZRBSPASSA-N 0 0 296.323 0.288 40 0 CCABRN CC[N@@H+]1CCC[C@@H](CNS(=O)(=O)C[C@H]2CCOC2)C1 ZINC000329306629 202273985 /nfs/dbraw/zinc/27/39/85/202273985.db2.gz XZKVYRLRMMSKIF-STQMWFEESA-N 0 0 290.429 0.674 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)NCCCOC)cc1 ZINC000298080759 200329853 /nfs/dbraw/zinc/32/98/53/200329853.db2.gz CLALKJCBCHIPAT-UHFFFAOYSA-N 0 0 294.351 0.854 40 0 CCABRN CCC(=O)NCc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C ZINC000217348802 189709263 /nfs/dbraw/zinc/70/92/63/189709263.db2.gz VQEQLSOBIDWBJP-NSHDSACASA-N 0 0 299.396 0.886 40 0 CCABRN CCOC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000217366689 189709374 /nfs/dbraw/zinc/70/93/74/189709374.db2.gz LFHITZOMKXJXIC-MNOVXSKESA-N 0 0 291.369 0.811 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(Nc3ccccc3)[C@@H]2C1 ZINC000217419906 189709858 /nfs/dbraw/zinc/70/98/58/189709858.db2.gz YOPZKCJVLLCNBF-VHSXEESVSA-N 0 0 283.378 0.369 40 0 CCABRN CCCS(=O)(=O)NCc1nccc(N2CCCC2)n1 ZINC000224156132 189741089 /nfs/dbraw/zinc/74/10/89/189741089.db2.gz PTCFFUSRDIZWMO-UHFFFAOYSA-N 0 0 284.385 0.906 40 0 CCABRN CC(C)Nc1ncc(C2=NO[C@H](C(=O)N(C)C)C2)cn1 ZINC000226080728 189768827 /nfs/dbraw/zinc/76/88/27/189768827.db2.gz XKEINGUPYAYUPJ-NSHDSACASA-N 0 0 277.328 0.878 40 0 CCABRN C[C@@H](c1nnnn1C)S(=O)(=O)c1nccs1 ZINC000330960357 203421137 /nfs/dbraw/zinc/42/11/37/203421137.db2.gz ORDUHLCMNJTVON-YFKPBYRVSA-N 0 0 259.316 0.202 40 0 CCABRN O=C(CCc1cn[nH]c1)Nc1ccc2c(n1)OCCO2 ZINC000630018358 369898892 /nfs/dbraw/zinc/89/88/92/369898892.db2.gz DFXBRXLBDIMXAE-UHFFFAOYSA-N 0 0 274.280 0.569 40 0 CCABRN COC(=O)[C@@H]1C[C@H](O)C(=O)N1C(=O)OC(C)(C)C ZINC000034456685 291583307 /nfs/dbraw/zinc/58/33/07/291583307.db2.gz MTLIHXONXHCHHY-BQBZGAKWSA-N 0 0 259.258 0.056 40 0 CCABRN CN1CC2(C1)[C@@H](COCc1cccnc1)CCS2(=O)=O ZINC000248029151 189943850 /nfs/dbraw/zinc/94/38/50/189943850.db2.gz NTURKIKJLPIOMK-CYBMUJFWSA-N 0 0 296.392 0.717 40 0 CCABRN Cc1nn(C)c(F)c1CNc1cnn(CCO)c1 ZINC000256053540 190004801 /nfs/dbraw/zinc/00/48/01/190004801.db2.gz RVOXLZMSIQRUJQ-UHFFFAOYSA-N 0 0 253.281 0.669 40 0 CCABRN CC(=O)N1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1 ZINC000257200411 190010513 /nfs/dbraw/zinc/01/05/13/190010513.db2.gz ADEMSBRTJILFMX-ZDUSSCGKSA-N 0 0 282.365 0.851 40 0 CCABRN Cn1cncc1CN1CCOC[C@@H](Cc2ncccn2)C1 ZINC000257213970 190013212 /nfs/dbraw/zinc/01/32/12/190013212.db2.gz CJWTTXJCWQEKIO-ZDUSSCGKSA-N 0 0 287.367 0.901 40 0 CCABRN COc1ncc(CN2C[C@H](O)[C@]3(CCCO3)C2)cn1 ZINC000257212511 190013354 /nfs/dbraw/zinc/01/33/54/190013354.db2.gz CDTHTVYIFKMBGB-AAEUAGOBSA-N 0 0 265.313 0.211 40 0 CCABRN CS(=O)(=O)NCc1cnc([C@@H]2CCCCO2)nc1 ZINC000257224857 190015579 /nfs/dbraw/zinc/01/55/79/190015579.db2.gz FDSKAEZPVWVQHV-JTQLQIEISA-N 0 0 271.342 0.767 40 0 CCABRN CN(C)c1nccnc1[C@@H]1CN(Cc2cc[nH]n2)CCO1 ZINC000257232960 190016778 /nfs/dbraw/zinc/01/67/78/190016778.db2.gz GNCYQGKKYVDPRS-LBPRGKRZSA-N 0 0 288.355 0.839 40 0 CCABRN Cc1nc2ccccn2c1CC(=O)N1CCNC(=O)C1 ZINC000257221613 190014721 /nfs/dbraw/zinc/01/47/21/190014721.db2.gz DPVPXOSTJVUALV-UHFFFAOYSA-N 0 0 272.308 0.144 40 0 CCABRN O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1ccccn1 ZINC000257255222 190020505 /nfs/dbraw/zinc/02/05/05/190020505.db2.gz KGPYRLBLSKNEQO-YUSALJHKSA-N 0 0 250.298 0.476 40 0 CCABRN O=C(c1cnccn1)N1CCO[C@H](c2cnccn2)C1 ZINC000257242922 190018615 /nfs/dbraw/zinc/01/86/15/190018615.db2.gz IESQOJXQQQPUFG-LBPRGKRZSA-N 0 0 271.280 0.480 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)CCc2cccs2)CCO1 ZINC000257241248 190018712 /nfs/dbraw/zinc/01/87/12/190018712.db2.gz HXHTWSBSVQILES-ZDUSSCGKSA-N 0 0 282.365 0.784 40 0 CCABRN Cc1ocnc1C(=O)N1CCO[C@@H](c2nccnc2N)C1 ZINC000257242270 190018912 /nfs/dbraw/zinc/01/89/12/190018912.db2.gz IBSXQBPZALYUJJ-SECBINFHSA-N 0 0 289.295 0.569 40 0 CCABRN Cc1c[nH]c([C@@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257241604 190018916 /nfs/dbraw/zinc/01/89/16/190018916.db2.gz HYRDWCCLVCPREI-SNVBAGLBSA-N 0 0 287.323 0.821 40 0 CCABRN O=C(N[C@@H]1CN(Cc2ccsc2)C[C@H]1O)c1cnc[nH]1 ZINC000257247449 190019599 /nfs/dbraw/zinc/01/95/99/190019599.db2.gz IZCALQRTOGFOJV-VXGBXAGGSA-N 0 0 292.364 0.446 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1cccnc1 ZINC000257279556 190025582 /nfs/dbraw/zinc/02/55/82/190025582.db2.gz OHFDSQAKYOFYTE-ZDUSSCGKSA-N 0 0 290.367 0.362 40 0 CCABRN O=C(c1cccc(=O)[nH]1)N1CCO[C@@H](c2cnccn2)C1 ZINC000257299224 190028998 /nfs/dbraw/zinc/02/89/98/190028998.db2.gz RPEBPVFMPAUZBC-GFCCVEGCSA-N 0 0 286.291 0.791 40 0 CCABRN CCn1nc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cc1C ZINC000257302059 190030649 /nfs/dbraw/zinc/03/06/49/190030649.db2.gz SBFJTSONJLLRMD-JSGCOSHPSA-N 0 0 279.340 0.577 40 0 CCABRN CNc1nccnc1[C@H]1CN(C(=O)c2c[nH]cn2)CCO1 ZINC000257320744 190033316 /nfs/dbraw/zinc/03/33/16/190033316.db2.gz VYKBENLHWQWQKX-SNVBAGLBSA-N 0 0 288.311 0.455 40 0 CCABRN COc1cccc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)c1F ZINC000257321284 190033870 /nfs/dbraw/zinc/03/38/70/190033870.db2.gz WAYVLKQNHSJUSU-JQWIXIFHSA-N 0 0 280.299 0.534 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2ccc(C)n(C)c2=O)[C@H]1O ZINC000257326724 190034614 /nfs/dbraw/zinc/03/46/14/190034614.db2.gz WYJGJZVLPOROAW-JHJVBQTASA-N 0 0 294.351 0.352 40 0 CCABRN C[C@@H]1CC(=C2N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 ZINC000033839013 296264208 /nfs/dbraw/zinc/26/42/08/296264208.db2.gz IQQQUQQHKQYILQ-QOLRJTFGSA-N 0 0 250.298 0.607 40 0 CCABRN Cn1c2c(c(=O)c3ccccc31)C[C@H]([C@@](C)(O)CO)O2 ZINC000000518609 169660698 /nfs/dbraw/zinc/66/06/98/169660698.db2.gz FKPYMOUOELMBKI-DOMZBBRYSA-N 0 0 275.304 0.585 40 0 biogenic CCABRN O=C1CO[C@@H]2CCN(Cc3ncccc3F)C[C@@H]2N1 ZINC000257315674 296340036 /nfs/dbraw/zinc/34/00/36/296340036.db2.gz VCJHLXBHVSNZSQ-NWDGAFQWSA-N 0 0 265.288 0.310 40 0 CCABRN O=c1c2cnc3ncnn3c2ccn1-c1ccncc1 ZINC000038784257 285214413 /nfs/dbraw/zinc/21/44/13/285214413.db2.gz HIYXJNCZIVYGCU-UHFFFAOYSA-N 0 0 264.248 0.823 40 0 CCABRN CCOc1ccc([C@H](N)c2nc(CO)n[nH]2)cc1OC ZINC000095534340 256745270 /nfs/dbraw/zinc/74/52/70/256745270.db2.gz GANHGZVCSIJOAY-LBPRGKRZSA-N 0 0 278.312 0.752 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)[C@@H]2COC[C@H]12 ZINC000096184971 256813952 /nfs/dbraw/zinc/81/39/52/256813952.db2.gz XOWRXOXCDCWZBX-WDMOLILDSA-N 0 0 291.303 0.901 40 0 CCABRN CN(C)C(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1 ZINC000096206728 256824232 /nfs/dbraw/zinc/82/42/32/256824232.db2.gz ZQSGHFLQWSYORF-ZMLRMANQSA-N 0 0 294.330 0.688 40 0 CCABRN O=C(NCc1cccc(F)c1)N1CC[C@@H]2NC(=O)C[C@@H]21 ZINC000096245714 256832427 /nfs/dbraw/zinc/83/24/27/256832427.db2.gz GKPCBXLQGHEAKF-RYUDHWBXSA-N 0 0 277.299 0.998 40 0 CCABRN COC(=O)C[C@@]1(C(=O)OC)OC(=O)c2ccccc2N1C ZINC000001734562 388755595 /nfs/dbraw/zinc/75/55/95/388755595.db2.gz KZZPLERRUAJBJH-AWEZNQCLSA-N 0 0 293.275 0.726 40 0 CCABRN NNC(=S)Nc1ccc(NC(=S)NN)cc1 ZINC000002168524 388755807 /nfs/dbraw/zinc/75/58/07/388755807.db2.gz DDSHOJSJWVALFB-UHFFFAOYSA-N 0 0 256.360 0.007 40 0 CCABRN NC(=O)C1CCN(C(=O)COc2ccc(F)cc2)CC1 ZINC000019935056 388794867 /nfs/dbraw/zinc/79/48/67/388794867.db2.gz GGRORQKAVAQNCD-UHFFFAOYSA-N 0 0 280.299 0.928 40 0 CCABRN CC1(C)O[C@@H]2[C@H]3OC(C)(C)OC[C@H]3O[C@@]2(CO)O1 ZINC000004429963 388759137 /nfs/dbraw/zinc/75/91/37/388759137.db2.gz GQXSDDHYUVYJCQ-SREGZZRCSA-N 0 0 260.286 0.377 40 0 CCABRN [O-][n+]1onc2c1CC[C@@H]1N(O)[C@H]3CCCC[C@H]3[C@]21O ZINC000004729775 388760593 /nfs/dbraw/zinc/76/05/93/388760593.db2.gz UCVCSJWSCKNRFP-WQWPXVFUSA-N 0 0 267.285 0.074 40 0 CCABRN CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@H]3[C@H]1O2 ZINC000004933591 388761128 /nfs/dbraw/zinc/76/11/28/388761128.db2.gz BQYLMXPFIILQFA-KTRJATQDSA-N 0 0 276.310 0.651 40 0 CCABRN CCn1c2cc3[nH]c(=O)c(=NN)[nH]c3cc2n(CC)c1=O ZINC000005400089 388762829 /nfs/dbraw/zinc/76/28/29/388762829.db2.gz QXZHEOUQCLNMHW-UHFFFAOYSA-N 0 0 288.311 0.365 40 0 CCABRN CO[C@]12NC(=O)NC(=O)[C@@]1(c1ccccc1)C[C@@H](C)O2 ZINC000005759760 388764066 /nfs/dbraw/zinc/76/40/66/388764066.db2.gz PPQCSVAORPBWNF-BIGNPOOSSA-N 0 0 276.292 0.873 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(N)=O)cc1 ZINC000010745847 388769264 /nfs/dbraw/zinc/76/92/64/388769264.db2.gz FECMKDZDRSAXDZ-LLVKDONJSA-N 0 0 284.337 0.334 40 0 CCABRN O=C(Cn1nc(-c2cccnc2)oc1=O)N1CCCC1 ZINC000012115861 388778368 /nfs/dbraw/zinc/77/83/68/388778368.db2.gz POWHWOKROLCQEC-UHFFFAOYSA-N 0 0 274.280 0.521 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)OC[C@@H]1CCCO1 ZINC000012156299 388778548 /nfs/dbraw/zinc/77/85/48/388778548.db2.gz FQZUSMYBVLDIFS-NSHDSACASA-N 0 0 277.280 0.218 40 0 CCABRN Cc1nc(C)n(CCNC(=O)c2c(C)nn3cccnc23)n1 ZINC000012183372 388779834 /nfs/dbraw/zinc/77/98/34/388779834.db2.gz AEAHYBPXOYOKDD-UHFFFAOYSA-N 0 0 299.338 0.676 40 0 CCABRN COC[C@@H](NC(=O)N1CC(NC(=O)C2CC2)C1)C1CC1 ZINC000187671952 388890949 /nfs/dbraw/zinc/89/09/49/388890949.db2.gz IBOFRGNZISKNOP-GFCCVEGCSA-N 0 0 281.356 0.331 40 0 CCABRN CN(Cc1nc(N)cc(=O)[nH]1)S(=O)(=O)c1ccccc1 ZINC000049468818 388920871 /nfs/dbraw/zinc/92/08/71/388920871.db2.gz LPSKXQBQSMXBQN-UHFFFAOYSA-N 0 0 294.336 0.173 40 0 CCABRN CCCS(=O)(=O)N1CC2(C1)CCN(c1ncccn1)C2 ZINC000096202584 389051703 /nfs/dbraw/zinc/05/17/03/389051703.db2.gz SMMDNJMHXJKXEK-UHFFFAOYSA-N 0 0 296.396 0.729 40 0 CCABRN COCCN1C[C@]2(CCCN(C(=O)c3ccco3)C2)C1=O ZINC000096203032 389051879 /nfs/dbraw/zinc/05/18/79/389051879.db2.gz OSKDDOBSYZFHPQ-OAHLLOKOSA-N 0 0 292.335 0.991 40 0 CCABRN c1cnc(N2CC3(C2)CCN(c2ncccn2)C3)nc1 ZINC000096202579 389051948 /nfs/dbraw/zinc/05/19/48/389051948.db2.gz OPDNHCBLFOIMOM-UHFFFAOYSA-N 0 0 268.324 0.983 40 0 CCABRN CC(=O)N1CC[C@@]2(CC(C(=O)NCc3ccco3)=NO2)C1 ZINC000096225889 389054248 /nfs/dbraw/zinc/05/42/48/389054248.db2.gz CDMKDUKMRROYJB-CQSZACIVSA-N 0 0 291.307 0.663 40 0 CCABRN CNC(=O)C[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1 ZINC000096219932 389054358 /nfs/dbraw/zinc/05/43/58/389054358.db2.gz MJOUNJOKDGFCJI-JMJZKYOTSA-N 0 0 280.303 0.346 40 0 CCABRN CN1C(=O)CO[C@H]2CN(C(=O)NCc3ccccc3)C[C@@H]21 ZINC000096246274 389055986 /nfs/dbraw/zinc/05/59/86/389055986.db2.gz IWKVTGJNAPVLQW-STQMWFEESA-N 0 0 289.335 0.438 40 0 CCABRN O=C(CO)N1CCC[C@@H]2CN(C(=O)c3ccco3)C[C@@H]21 ZINC000096246257 389056491 /nfs/dbraw/zinc/05/64/91/389056491.db2.gz NYTXGQWOZLHKMT-MNOVXSKESA-N 0 0 278.308 0.335 40 0 CCABRN CC(C)Cc1nn(CCO)c(N)c1S(C)(=O)=O ZINC000096527386 389064481 /nfs/dbraw/zinc/06/44/81/389064481.db2.gz VVQQRDRQUURJLC-UHFFFAOYSA-N 0 0 261.347 0.060 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 ZINC000096055720 389045042 /nfs/dbraw/zinc/04/50/42/389045042.db2.gz UXTGDPHZHQBODY-NWDGAFQWSA-N 0 0 295.364 0.611 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000238137415 389199525 /nfs/dbraw/zinc/19/95/25/389199525.db2.gz CIZLHKFWSLRAIJ-DTWKUNHWSA-N 0 0 256.302 0.511 40 0 CCABRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2([NH3+])C(=O)[O-])cc1 ZINC000242390160 389202075 /nfs/dbraw/zinc/20/20/75/389202075.db2.gz ABIDVKMXYZHMTB-SCVCMEIPSA-N 0 0 269.322 0.288 40 0 CCABRN COCC(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1 ZINC000247843200 389243342 /nfs/dbraw/zinc/24/33/42/389243342.db2.gz ORHMVECBWCNADW-DGCLKSJQSA-N 0 0 274.320 0.754 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C[NH3+])CO ZINC000252515620 389265468 /nfs/dbraw/zinc/26/54/68/389265468.db2.gz MFPVUQGGZJWBJX-UTUOFQBUSA-N 0 0 273.329 0.274 40 0 CCABRN Cn1cc(CN2CCC(Cn3cccn3)CC2)nn1 ZINC000332112331 389338084 /nfs/dbraw/zinc/33/80/84/389338084.db2.gz WHNTXLCGWHALTD-UHFFFAOYSA-N 0 0 260.345 0.924 40 0 CCABRN COc1ncc(CN2CCOC[C@@H]2c2cc[nH]n2)cn1 ZINC000257238371 389269619 /nfs/dbraw/zinc/26/96/19/389269619.db2.gz HKRQGOAVTARMCJ-GFCCVEGCSA-N 0 0 275.312 0.782 40 0 CCABRN C[C@@H](CNC(=O)C(=O)NC[C@H](C)O)c1ccccc1 ZINC000408708162 389375053 /nfs/dbraw/zinc/37/50/53/389375053.db2.gz VKKVFYUWMYELKP-QWRGUYRKSA-N 0 0 264.325 0.403 40 0 CCABRN Cc1cc(NC(=O)N[C@H]2CCCn3ncnc32)n(C)n1 ZINC000408404124 389347851 /nfs/dbraw/zinc/34/78/51/389347851.db2.gz NWJPCYURTQWNFA-VIFPVBQESA-N 0 0 275.316 0.977 40 0 CCABRN O=C(C1CC(O)C1)N1C[C@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093405 390356747 /nfs/dbraw/zinc/35/67/47/390356747.db2.gz UWXCVWUTHDXMAF-KWPJZBAWSA-N 0 0 288.294 0.131 40 0 CCABRN O=C1NCC[C@]12CN(Cc1cn[nH]c1)CC(F)(F)C2 ZINC000585093434 390356764 /nfs/dbraw/zinc/35/67/64/390356764.db2.gz WIOSXWOMKZDHGR-NSHDSACASA-N 0 0 270.283 0.757 40 0 CCABRN O=S1(=O)CC[C@H](N[C@H]2Nc3ccccc3NO2)C1 ZINC000575421381 390839599 /nfs/dbraw/zinc/83/95/99/390839599.db2.gz PLLTVARLFYZLEN-KWQFWETISA-N 0 0 269.326 0.516 40 0 CCABRN CC(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)c(=O)n2C ZINC000020309940 397374011 /nfs/dbraw/zinc/37/40/11/397374011.db2.gz CWBHLDBIHAVFHE-UHFFFAOYSA-N 0 0 290.323 0.262 40 0 CCABRN C[C@H]1C(=O)N2C(=O)[C@H](C)[C@H](C)C(=O)N2C(=O)[C@@H]1C ZINC000016892045 299692958 /nfs/dbraw/zinc/69/29/58/299692958.db2.gz YTTHTJXLGMDAOV-XUTVFYLZSA-N 0 0 252.270 0.183 40 0 CCABRN COc1ccccc1N1C(=O)O[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000217365745 286500161 /nfs/dbraw/zinc/50/01/61/286500161.db2.gz DOERWKXCKRHVMS-ONGXEEELSA-N 0 0 283.305 0.817 40 0 CCABRN CCn1ncc(S(=O)(=O)N(C)Cc2ccnn2C)c1C ZINC000002803492 169832821 /nfs/dbraw/zinc/83/28/21/169832821.db2.gz VHSMXIZXJGHCOI-UHFFFAOYSA-N 0 0 297.384 0.766 40 0 CCABRN CCCCCCC(Nn1cnnc1)Nn1cnnc1 ZINC000003091284 169854595 /nfs/dbraw/zinc/85/45/95/169854595.db2.gz DRCFNSJWPDQRRY-UHFFFAOYSA-N 0 0 264.337 0.953 40 0 CCABRN C[C@H](Sc1nnc(-c2cnccn2)o1)C(N)=O ZINC000004890893 170036824 /nfs/dbraw/zinc/03/68/24/170036824.db2.gz GFNKEFNPTZMKKM-YFKPBYRVSA-N 0 0 251.271 0.493 40 0 CCABRN COc1ccc(CN2C(=O)C3=CNN[C@H]3C2=O)cc1 ZINC000004894773 170037307 /nfs/dbraw/zinc/03/73/07/170037307.db2.gz UHHYKWJGQOZHDE-GHMZBOCLSA-N 0 0 259.265 0.138 40 0 CCABRN COc1ccc(Nc2nc3nonc3n3nnnc23)cc1 ZINC000005325101 170085841 /nfs/dbraw/zinc/08/58/41/170085841.db2.gz DHANQJZPILOQAT-UHFFFAOYSA-N 0 0 284.239 0.808 40 0 CCABRN CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@H]1CCCC1=O ZINC000005618487 170120651 /nfs/dbraw/zinc/12/06/51/170120651.db2.gz VOOHVJCBXIQONP-JTQLQIEISA-N 0 0 299.323 0.357 40 0 CCABRN O=S1(=O)CC[C@@H](Sc2ncnc3[nH]cnc32)C1 ZINC000006161144 170179684 /nfs/dbraw/zinc/17/96/84/170179684.db2.gz WRLVBDJHBCGQAZ-ZCFIWIBFSA-N 0 0 270.339 0.632 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1cccc(C)c1 ZINC000007073681 170266874 /nfs/dbraw/zinc/26/68/74/170266874.db2.gz NFCSTYAQMJOYCT-JTQLQIEISA-N 0 0 250.298 0.821 40 0 CCABRN CC(C)OCCCNc1nc2c(cnn2C)c(=O)[nH]1 ZINC000008612922 170342499 /nfs/dbraw/zinc/34/24/99/170342499.db2.gz LDVCAEPHVPEIRV-UHFFFAOYSA-N 0 0 265.317 0.884 40 0 CCABRN COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](C)O)c1 ZINC000009855530 170386845 /nfs/dbraw/zinc/38/68/45/170386845.db2.gz IBUSPIAGYUPEBW-MRVPVSSYSA-N 0 0 282.296 0.139 40 0 CCABRN C[C@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1 ZINC000009909032 170389206 /nfs/dbraw/zinc/38/92/06/170389206.db2.gz AYMBKBCMGIFKCL-ZETCQYMHSA-N 0 0 256.689 0.776 40 0 CCABRN Cn1c2[nH]c([C@@H](O)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000017299799 170732173 /nfs/dbraw/zinc/73/21/73/170732173.db2.gz QAMPCORZUWSJPC-JTQLQIEISA-N 0 0 286.291 0.042 40 0 CCABRN CNC(=O)c1cc2c(nc1N)CCN(C(=O)C(C)(C)C)C2 ZINC000019700608 170842319 /nfs/dbraw/zinc/84/23/19/170842319.db2.gz GGDIFZRZVBOKOC-UHFFFAOYSA-N 0 0 290.367 0.954 40 0 CCABRN CC(C)NC(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000019946011 170936746 /nfs/dbraw/zinc/93/67/46/170936746.db2.gz JOTDYJKGQGYBFV-UHFFFAOYSA-N 0 0 270.354 0.977 40 0 CCABRN COC(=O)CC(=Nc1ccccc1OC)C(=O)NCCO ZINC000021946239 171338455 /nfs/dbraw/zinc/33/84/55/171338455.db2.gz KRWJRQCLKQVLDK-LUAWRHEFSA-N 0 0 294.307 0.273 40 0 CCABRN NC(=O)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000022250840 171382447 /nfs/dbraw/zinc/38/24/47/171382447.db2.gz DHUBZXLEOCVMHF-UHFFFAOYSA-N 0 0 290.319 0.795 40 0 CCABRN CN1CC[NH+]([C@H](CC(=O)Nc2cccnc2)C(=O)[O-])CC1 ZINC000022593039 171393079 /nfs/dbraw/zinc/39/30/79/171393079.db2.gz DTVOBTRFVFTMMJ-GFCCVEGCSA-N 0 0 292.339 0.111 40 0 CCABRN COC(=O)[C@H](C)N(C(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000032641419 171741215 /nfs/dbraw/zinc/74/12/15/171741215.db2.gz XXZRYAZAVGYSKN-VHSXEESVSA-N 0 0 291.369 0.220 40 0 CCABRN C[C@H](Cn1nnc2ccccc21)NC(=O)c1ccn(C)n1 ZINC000072324183 176369532 /nfs/dbraw/zinc/36/95/32/176369532.db2.gz YKAPHYXJQOKXAQ-SNVBAGLBSA-N 0 0 284.323 0.983 40 0 CCABRN COCc1c(I)c(N)nn1C ZINC000072339463 176371612 /nfs/dbraw/zinc/37/16/12/176371612.db2.gz UTZPBNSCNUCIRI-UHFFFAOYSA-N 0 0 267.070 0.753 40 0 CCABRN COCCC(=O)N1CCC[C@H]1c1ccnc(N)n1 ZINC000072350821 176373877 /nfs/dbraw/zinc/37/38/77/176373877.db2.gz LPBVENQYBNFHQX-JTQLQIEISA-N 0 0 250.302 0.759 40 0 CCABRN CC(=O)N1CCn2c(nnc2[C@@H]2CCCN(C(C)=O)C2)C1 ZINC000072352917 176374078 /nfs/dbraw/zinc/37/40/78/176374078.db2.gz YOWAJZDBOLPBID-GFCCVEGCSA-N 0 0 291.355 0.366 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(C(=O)c2ccncc2)CCO1 ZINC000072355826 176375553 /nfs/dbraw/zinc/37/55/53/176375553.db2.gz ROWAORFYCBYUGS-AWEZNQCLSA-N 0 0 277.324 0.401 40 0 CCABRN NC(=O)CCc1cccc(C2CCN(C(=O)CO)CC2)n1 ZINC000072360527 176377074 /nfs/dbraw/zinc/37/70/74/176377074.db2.gz BLKFRFGWQLEUFY-UHFFFAOYSA-N 0 0 291.351 0.198 40 0 CCABRN Cn1cnnc1[C@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000072363971 176378764 /nfs/dbraw/zinc/37/87/64/176378764.db2.gz OHMDBGXGRQGXCS-JTQLQIEISA-N 0 0 272.312 0.625 40 0 CCABRN CC(=O)N1CCN[C@H](c2cccc(C(=O)N(C)C)c2)C1 ZINC000072366066 176380834 /nfs/dbraw/zinc/38/08/34/176380834.db2.gz QROGNDPVTXJAEK-AWEZNQCLSA-N 0 0 275.352 0.881 40 0 CCABRN CC(=O)NCC[C@H]1CCCN1Cc1nccn1C ZINC000072368070 176383393 /nfs/dbraw/zinc/38/33/93/176383393.db2.gz MFCNVPDODJGILW-GFCCVEGCSA-N 0 0 250.346 0.911 40 0 CCABRN CCc1noc(C)c1C(=O)N1CCO[C@@](C)(C(=O)NC)C1 ZINC000072378259 176386193 /nfs/dbraw/zinc/38/61/93/176386193.db2.gz WSGPGEXHPGNGTF-CQSZACIVSA-N 0 0 295.339 0.523 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(Cc2cncn2C)CCO1 ZINC000072379858 176387000 /nfs/dbraw/zinc/38/70/00/176387000.db2.gz YUVUIVDTIQQHCR-ZDUSSCGKSA-N 0 0 266.345 0.099 40 0 CCABRN OCCc1cc([C@H]2CCN(c3ncccn3)C2)n[nH]1 ZINC000072380850 176387109 /nfs/dbraw/zinc/38/71/09/176387109.db2.gz PXTYNFCFZNUDDM-JTQLQIEISA-N 0 0 259.313 0.728 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@@H]2c2n[nH]cc2C(N)=O)cn1 ZINC000072388643 176393349 /nfs/dbraw/zinc/39/33/49/176393349.db2.gz XDFIUIHZRSJFQU-SNVBAGLBSA-N 0 0 288.311 0.219 40 0 CCABRN CCCc1cc(CNC(=O)Cn2cccnc2=O)on1 ZINC000072389668 176393694 /nfs/dbraw/zinc/39/36/94/176393694.db2.gz OHABCRVEHLLWLF-UHFFFAOYSA-N 0 0 276.296 0.500 40 0 CCABRN CC(C)OCc1ncn2c1CN(S(C)(=O)=O)CCC2 ZINC000096059055 275971595 /nfs/dbraw/zinc/97/15/95/275971595.db2.gz CVHHWVKIHKBSAS-UHFFFAOYSA-N 0 0 287.385 0.973 40 0 CCABRN CN1C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1=O ZINC000104218372 277015324 /nfs/dbraw/zinc/01/53/24/277015324.db2.gz ZECOXEFEVWPVJI-PWSUYJOCSA-N 0 0 286.287 0.177 40 0 CCABRN CN1C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@H]2C1=O ZINC000104218391 277019324 /nfs/dbraw/zinc/01/93/24/277019324.db2.gz WJVJWKWNMFUIGX-ZYHUDNBSSA-N 0 0 286.287 0.177 40 0 CCABRN CC(C)COC(=O)N1N=N[C@H]2[C@H]3O[C@H](CC3=O)[C@H]21 ZINC000001626081 277423402 /nfs/dbraw/zinc/42/34/02/277423402.db2.gz FUQLHILUPYDCDM-KYXWUPHJSA-N 0 0 253.258 0.939 40 0 CCABRN Cc1cnc2c(c(=O)n(C)c(=O)n2C)c1N1CCCC1 ZINC000012226529 279022474 /nfs/dbraw/zinc/02/24/74/279022474.db2.gz GWBARYGOOFRIOX-UHFFFAOYSA-N 0 0 274.324 0.541 40 0 CCABRN O=c1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c2ccccc12 ZINC000005642778 280388278 /nfs/dbraw/zinc/38/82/78/280388278.db2.gz OILOXGIUGAENRX-MRVPVSSYSA-N 0 0 280.305 0.049 40 0 CCABRN CC1(C)OC[C@@]2(O1)OC[C@H]1OC(C)(C)O[C@H]1[C@H]2O ZINC000002539728 281416443 /nfs/dbraw/zinc/41/64/43/281416443.db2.gz NFHXOQDPQIQPKT-HNBLOZHYSA-N 0 0 260.286 0.377 40 0 CCABRN COC[C@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 ZINC000247833801 293218522 /nfs/dbraw/zinc/21/85/22/293218522.db2.gz IKUCXYLIESVPSP-SNVBAGLBSA-N 0 0 283.353 0.117 40 0 CCABRN CO[C@H](C)[C@@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C ZINC000020470448 294320672 /nfs/dbraw/zinc/32/06/72/294320672.db2.gz SYBDAXBOJJGQCQ-REJLFOLJSA-N 0 0 299.367 0.284 40 0 CCABRN CO[C@H]1COC2(C1)CCN(S(=O)(=O)C1CC1)CC2 ZINC000096093166 294580313 /nfs/dbraw/zinc/58/03/13/294580313.db2.gz GSXHOKPEMBBLPS-SNVBAGLBSA-N 0 0 275.370 0.749 40 0 CCABRN NC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1N ZINC000085397853 295194189 /nfs/dbraw/zinc/19/41/89/295194189.db2.gz JYBLSBOFHUYTDJ-UHFFFAOYSA-N 0 0 260.253 0.325 40 0 CCABRN NN[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O ZINC000035682678 303433401 /nfs/dbraw/zinc/43/34/01/303433401.db2.gz UNWGBXOBTSLXLR-SNVBAGLBSA-N 0 0 264.329 0.492 40 0 CCABRN C[C@@H](O)CNC(=O)C(=O)NCCc1c[nH]c2ccccc12 ZINC000010017685 230370754 /nfs/dbraw/zinc/37/07/54/230370754.db2.gz SKQSZYOUKFIPNI-SNVBAGLBSA-N 0 0 289.335 0.324 40 0 CCABRN CS(=O)(=O)c1ccc([C@H]2NC3(CCC3)NC2=O)cc1 ZINC000090661456 349440653 /nfs/dbraw/zinc/44/06/53/349440653.db2.gz BDJDUCAFAPCVQV-LLVKDONJSA-N 0 0 280.349 0.731 40 0 CCABRN C[C@H]1CCC(O)=C(C(=O)C[C@@H]2CC(=O)NC2=O)C1 ZINC000100250537 230391856 /nfs/dbraw/zinc/39/18/56/230391856.db2.gz UTGHRSAEFPGUFV-YIZRAAEISA-N 0 0 251.282 0.614 40 0 CCABRN CC(=O)N1CC[C@H]2OCC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1 ZINC000096043382 185070317 /nfs/dbraw/zinc/07/03/17/185070317.db2.gz ZUHWQFUWWZCHRV-HZSPNIEDSA-N 0 0 296.367 0.814 40 0 CCABRN CC(C)N1CCO[C@H]2CN(C(=O)c3cccn3C)C[C@H]21 ZINC000096054283 185075901 /nfs/dbraw/zinc/07/59/01/185075901.db2.gz YZFTYVVEBNHHHU-KGLIPLIRSA-N 0 0 277.368 0.959 40 0 CCABRN CC(C)N(C)Cc1nnc2n1CCN(C(=O)N(C)C)CC2 ZINC000096058963 185078599 /nfs/dbraw/zinc/07/85/99/185078599.db2.gz ZSQMRRIJMJFFCZ-UHFFFAOYSA-N 0 0 294.403 0.658 40 0 CCABRN CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2nn(C)cc21 ZINC000096060411 185081640 /nfs/dbraw/zinc/08/16/40/185081640.db2.gz IVOUZFIJVWWPMD-SNVBAGLBSA-N 0 0 299.396 0.848 40 0 CCABRN c1ncn(Cc2cnc3n2CCN(Cc2ccccn2)C3)n1 ZINC000096061829 185082480 /nfs/dbraw/zinc/08/24/80/185082480.db2.gz RBEUXRFEFRYIFY-UHFFFAOYSA-N 0 0 295.350 0.934 40 0 CCABRN COc1cc(NC[C@H]2Cn3nnc(C)c3CO2)ncn1 ZINC000096069266 185085150 /nfs/dbraw/zinc/08/51/50/185085150.db2.gz POXIRXLXMDKUFV-VIFPVBQESA-N 0 0 276.300 0.396 40 0 CCABRN COCCN1C[C@@H]2CN(C(=O)CC(F)(F)F)C[C@@H]2C1=O ZINC000096080643 185090604 /nfs/dbraw/zinc/09/06/04/185090604.db2.gz MEXKPDDLBPQWSR-BDAKNGLRSA-N 0 0 294.273 0.502 40 0 CCABRN CCOCc1nnc2n1CCN(C(=O)c1cc[nH]n1)CC2 ZINC000096084564 185092292 /nfs/dbraw/zinc/09/22/92/185092292.db2.gz SMWQYYBHTVRMIO-UHFFFAOYSA-N 0 0 290.327 0.236 40 0 CCABRN COc1ccc(OC)c(S(=O)(=O)NC[C@H]2CO2)c1 ZINC000095097012 349589933 /nfs/dbraw/zinc/58/99/33/349589933.db2.gz CKFREZXULVNCJP-VIFPVBQESA-N 0 0 273.310 0.381 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NCc1ccccc1OC ZINC000009994271 529388495 /nfs/dbraw/zinc/38/84/95/529388495.db2.gz QYDOUKICJYQAGW-LLVKDONJSA-N 0 0 280.324 0.199 40 0 CCABRN COCC(=O)N1CC[C@]2(C1)CCCN(c1ncccn1)C2 ZINC000096158282 349618108 /nfs/dbraw/zinc/61/81/08/349618108.db2.gz JPYLINXFRNKGDM-HNNXBMFYSA-N 0 0 290.367 0.942 40 0 CCABRN COc1ccc(CN2C(=O)C3=CNN[C@H]3C2=O)cc1 ZINC000100569151 349658738 /nfs/dbraw/zinc/65/87/38/349658738.db2.gz UHHYKWJGQOZHDE-WDEREUQCSA-N 0 0 259.265 0.138 40 0 CCABRN CO[C@@H]1COC2(C1)CCN(C(=O)c1ccnnc1)CC2 ZINC000105447717 349722614 /nfs/dbraw/zinc/72/26/14/349722614.db2.gz WDMKCXZWLRJHER-LBPRGKRZSA-N 0 0 277.324 0.887 40 0 CCABRN CN1CCN(S(=O)(=O)C2CC2)Cc2cccnc21 ZINC000096060922 282958524 /nfs/dbraw/zinc/95/85/24/282958524.db2.gz AOFZAFQTQSGZOS-UHFFFAOYSA-N 0 0 267.354 0.826 40 0 CCABRN OCCC[C@@H](O)CCC(O)CC[C@H](O)CCCO ZINC000001561475 347956470 /nfs/dbraw/zinc/95/64/70/347956470.db2.gz AUJRATLNOKRMKI-VXGBXAGGSA-N 0 0 264.362 0.175 40 0 CCABRN CC(=O)OC[C@H]1CN2C[C@@]1(c1ccccc1)C(=O)NC2=O ZINC000001563811 347956496 /nfs/dbraw/zinc/95/64/96/347956496.db2.gz MDPLXPKSWGWVRB-DOMZBBRYSA-N 0 0 288.303 0.669 40 0 CCABRN CN1CC(Br)(Br)C(=O)N(C)C1=O ZINC000001642648 347958672 /nfs/dbraw/zinc/95/86/72/347958672.db2.gz RDMZPNFPXFFOLZ-UHFFFAOYSA-N 0 0 299.950 0.996 40 0 CCABRN COC(=O)c1ccc(O)c(NC(=O)CSC(N)=O)c1 ZINC000001666241 347959835 /nfs/dbraw/zinc/95/98/35/347959835.db2.gz KITKVLWHCPKKMU-UHFFFAOYSA-N 0 0 284.293 0.929 40 0 CCABRN COC(=O)C[C@H]1[C@@H]2C=CN(C(=O)OC)N(C(=O)OC)[C@@H]21 ZINC000001720392 347961607 /nfs/dbraw/zinc/96/16/07/347961607.db2.gz QOVODOHXPSUCCU-NRPADANISA-N 0 0 284.268 0.743 40 0 CCABRN CCOC(=O)C(CCC1OCCO1)C(=O)OCC ZINC000001843138 347962258 /nfs/dbraw/zinc/96/22/58/347962258.db2.gz DFBVCSDWHKANKQ-UHFFFAOYSA-N 0 0 260.286 0.882 40 0 CCABRN CN1C(=O)[C@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000001850195 347962541 /nfs/dbraw/zinc/96/25/41/347962541.db2.gz RCQTYKCIVZQRKC-MNOVXSKESA-N 0 0 286.291 0.106 40 0 CCABRN COc1ccc(S(=O)(=O)NCc2ccnn2C)cc1 ZINC000002780382 347972260 /nfs/dbraw/zinc/97/22/60/347972260.db2.gz KYDVDZIQFLXCEK-UHFFFAOYSA-N 0 0 281.337 0.907 40 0 CCABRN COc1cccc(NC(=O)CSc2nncn2N)c1 ZINC000000415210 347946358 /nfs/dbraw/zinc/94/63/58/347946358.db2.gz PFJFFETYSPHNJK-UHFFFAOYSA-N 0 0 279.325 0.731 40 0 CCABRN CCOC(=O)CON1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000000404843 347946841 /nfs/dbraw/zinc/94/68/41/347946841.db2.gz TYVSSPFEEBZLAP-CBZSFBHOSA-N 0 0 265.265 0.288 40 0 CCABRN CO[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC3(CCCCC3)O[C@@H]12 ZINC000000395600 347946869 /nfs/dbraw/zinc/94/68/69/347946869.db2.gz GWIJXRQWFMLKAN-LVEVGFFFSA-N 0 0 274.313 0.155 40 0 CCABRN CS(=O)(=O)N1CC=C[C@H]1C(=O)NC1CCCCC1 ZINC000013566179 348027672 /nfs/dbraw/zinc/02/76/72/348027672.db2.gz ZDLGNOWJHHTAQO-NSHDSACASA-N 0 0 272.370 0.635 40 0 CCABRN CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(N)=O)[C@@H]2NC(N)=O ZINC000003845971 347986332 /nfs/dbraw/zinc/98/63/32/347986332.db2.gz GDRJLMMDAIYYRU-ASSXTNMASA-N 0 0 254.334 0.516 40 0 CCABRN NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000013585631 348028108 /nfs/dbraw/zinc/02/81/08/348028108.db2.gz ZDJBRRKVTAMMCW-UHFFFAOYSA-N 0 0 286.334 0.373 40 0 CCABRN CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 ZINC000005525911 348001170 /nfs/dbraw/zinc/00/11/70/348001170.db2.gz JNWRKVPMVWXNJP-RYUDHWBXSA-N 0 0 278.308 0.504 40 0 CCABRN COc1ccc(N2C(=O)c3ccccc3S2(=O)=O)nn1 ZINC000006441767 348004354 /nfs/dbraw/zinc/00/43/54/348004354.db2.gz DEEYZELJVMFJRM-UHFFFAOYSA-N 0 0 291.288 0.834 40 0 CCABRN COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1O ZINC000008091545 348010576 /nfs/dbraw/zinc/01/05/76/348010576.db2.gz VNLCTTDMRCSQQX-XBXARRHUSA-N 0 0 278.264 0.932 40 0 CCABRN CC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccn2)C1 ZINC000019700820 348067396 /nfs/dbraw/zinc/06/73/96/348067396.db2.gz RDTYZCCRMAEVAD-LBPRGKRZSA-N 0 0 261.325 0.561 40 0 CCABRN CCCc1nnsc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000019746920 348069347 /nfs/dbraw/zinc/06/93/47/348069347.db2.gz ZCQFPXMBLMHJTA-GFCCVEGCSA-N 0 0 298.368 0.207 40 0 CCABRN CC(C)(C)C(=O)OCn1cc2c(n1)nc[nH]c2=O ZINC000016941010 348050763 /nfs/dbraw/zinc/05/07/63/348050763.db2.gz WLATWLPHXIPYFO-UHFFFAOYSA-N 0 0 250.258 0.666 40 0 CCABRN O=Cc1ccc(OC(=O)C[C@H]2NC(=O)NC2=O)cc1 ZINC000016754230 348050887 /nfs/dbraw/zinc/05/08/87/348050887.db2.gz NRYKKQPQUZFQKG-SECBINFHSA-N 0 0 262.221 0.003 40 0 CCABRN Nc1nc(=O)n([C@H]2CCCO2)cc1Br ZINC000017020735 348051807 /nfs/dbraw/zinc/05/18/07/348051807.db2.gz MLCGLOWNMBQPKQ-ZCFIWIBFSA-N 0 0 260.091 0.897 40 0 CCABRN C/C=C/C(=O)NCCN1CCN(C(=O)/C=C/C)CC1 ZINC000031624094 348126319 /nfs/dbraw/zinc/12/63/19/348126319.db2.gz UEPDQEHSYFDDDK-GGWOSOGESA-N 0 0 265.357 0.399 40 0 CCABRN CCOC(=O)[C@@]1(C)Oc2cc(N)ccc2NC1=O ZINC000034395952 348149865 /nfs/dbraw/zinc/14/98/65/348149865.db2.gz DSSFKLOXGXWHRB-LBPRGKRZSA-N 0 0 250.254 0.922 40 0 CCABRN CC(C)Oc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1 ZINC000042646626 348288212 /nfs/dbraw/zinc/28/82/12/348288212.db2.gz ZZIXBMOULFUGHI-SNVBAGLBSA-N 0 0 280.324 0.909 40 0 CCABRN CCCCCOC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 ZINC000053943751 348536506 /nfs/dbraw/zinc/53/65/06/348536506.db2.gz JJNNHQQIDIGTTL-LLVKDONJSA-N 0 0 277.386 0.839 40 0 CCABRN CC(C)[C@@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)C(=O)[O-] ZINC000062717783 348669299 /nfs/dbraw/zinc/66/92/99/348669299.db2.gz QPHZMTKSTMYPDZ-GFCCVEGCSA-N 0 0 294.355 0.512 40 0 CCABRN C1CC1Nc1nc2nn[nH]c2c(N2CCOCC2)n1 ZINC000070637483 348893817 /nfs/dbraw/zinc/89/38/17/348893817.db2.gz UNJZYZSFHUBCDN-UHFFFAOYSA-N 0 0 261.289 0.159 40 0 CCABRN COC(=O)c1c(I)c(N)nn1C ZINC000072339468 348921423 /nfs/dbraw/zinc/92/14/23/348921423.db2.gz BOSXGWTUZQZGIH-UHFFFAOYSA-N 0 0 281.053 0.394 40 0 CCABRN O=C1CN(Cc2ccccc2)CC(=O)N2CCCN12 ZINC000090659632 180018635 /nfs/dbraw/zinc/01/86/35/180018635.db2.gz WRDMCKQOMLUWAA-UHFFFAOYSA-N 0 0 259.309 0.478 40 0 CCABRN CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](O)C=C(CO)[C@]2(O)CO ZINC000104646283 186010727 /nfs/dbraw/zinc/01/07/27/186010727.db2.gz HUZKUSWQRONLOJ-CTHBEMJXSA-N 0 0 270.369 0.836 40 0 biogenic,in-vitro CCABRN O=C([C@H]1CCOC1)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1 ZINC000108532242 186222556 /nfs/dbraw/zinc/22/25/56/186222556.db2.gz ILFZYWQTCKVCOO-KKUMJFAQSA-N 0 0 294.395 0.735 40 0 CCABRN O=C(NCCCCCO)C(=O)Nc1ccccc1 ZINC000170378553 350844828 /nfs/dbraw/zinc/84/48/28/350844828.db2.gz JNOONZLWHNPPPV-UHFFFAOYSA-N 0 0 250.298 0.904 40 0 CCABRN CCN(CC(N)=O)S(=O)(=O)c1cc(C)ccc1C ZINC000188513291 351603450 /nfs/dbraw/zinc/60/34/50/351603450.db2.gz UPBLTKOPMVOKIV-UHFFFAOYSA-N 0 0 270.354 0.799 40 0 CCABRN CCOC(=O)N=C(N)S[C@@H]1CCS(=O)(=O)C1 ZINC000217387854 351947654 /nfs/dbraw/zinc/94/76/54/351947654.db2.gz QSXXKJOZDWIXTB-ZCFIWIBFSA-N 0 0 266.344 0.588 40 0 CCABRN CCOC(=O)N1CCN=C1S[C@@H]1CCS(=O)(=O)C1 ZINC000217358425 351946874 /nfs/dbraw/zinc/94/68/74/351946874.db2.gz BUFANGFZVWITHO-MRVPVSSYSA-N 0 0 292.382 0.735 40 0 CCABRN COC[C@@]1(N)[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218543729 351959958 /nfs/dbraw/zinc/95/99/58/351959958.db2.gz OTUJAIPKISDJAE-SDDRHHMPSA-N 0 0 273.329 0.680 40 0 CCABRN CCCNS(=O)(=O)c1cnc(NC(C)=O)s1 ZINC000223810033 351991228 /nfs/dbraw/zinc/99/12/28/351991228.db2.gz JGWXSKQGKIQFDG-UHFFFAOYSA-N 0 0 263.344 0.790 40 0 CCABRN CN1CCN(c2ncc(NC(=O)c3cccnc3)cn2)CC1 ZINC000224255602 351996981 /nfs/dbraw/zinc/99/69/81/351996981.db2.gz PWRHBYBJGSCIAS-UHFFFAOYSA-N 0 0 298.350 0.876 40 0 CCABRN C[C@@H]1[C@@H]([NH3+])C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778406 352014083 /nfs/dbraw/zinc/01/40/83/352014083.db2.gz JOLUGHJPRCCJCV-DVVUODLYSA-N 0 0 250.302 0.125 40 0 CCABRN CCOC(=O)[C@H]1CN(C2CCCCC2)C(=O)C(=O)N1 ZINC000225794035 352014987 /nfs/dbraw/zinc/01/49/87/352014987.db2.gz MMPPROYGMYNBST-SNVBAGLBSA-N 0 0 268.313 0.209 40 0 CCABRN COc1cc(C(N)=O)ccc1OCC(=O)N1CCCC1 ZINC000226360751 352024592 /nfs/dbraw/zinc/02/45/92/352024592.db2.gz UVFUSHVWPMJEHQ-UHFFFAOYSA-N 0 0 278.308 0.795 40 0 CCABRN O=C1NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000226860417 352034572 /nfs/dbraw/zinc/03/45/72/352034572.db2.gz ROOAYGDBNUJRJF-UHFFFAOYSA-N 0 0 280.305 0.355 40 0 CCABRN COC(=O)c1ccc(N2CCOCC2=O)c(F)c1 ZINC000228949327 352085995 /nfs/dbraw/zinc/08/59/95/352085995.db2.gz GUKDMYLOJSGGNR-UHFFFAOYSA-N 0 0 253.229 0.976 40 0 CCABRN CS(=O)(=O)NC[C@H]1CN(CC2CCC2)Cc2cncn21 ZINC000247533686 352419427 /nfs/dbraw/zinc/41/94/27/352419427.db2.gz PRVOFRHTRHWOSY-ZDUSSCGKSA-N 0 0 298.412 0.589 40 0 CCABRN COc1ccc([C@@H]2N[C@H](C(=O)[O-])C[C@H]3[NH+]=CN[C@H]32)cc1 ZINC000248180444 352433538 /nfs/dbraw/zinc/43/35/38/352433538.db2.gz DDBKZVFOZINLEB-MROQNXINSA-N 0 0 275.308 0.552 40 0 CCABRN O=S(=O)(N1CCC[C@H]1c1ccncn1)N1CCOCC1 ZINC000257218773 352551581 /nfs/dbraw/zinc/55/15/81/352551581.db2.gz DEJDZJSKGGSTQI-LBPRGKRZSA-N 0 0 298.368 0.191 40 0 CCABRN NC(=O)c1cc(C[C@H]2CCCN(c3ccncn3)C2)ncn1 ZINC000257229955 352552355 /nfs/dbraw/zinc/55/23/55/352552355.db2.gz GADDMDAIJOOFSK-LLVKDONJSA-N 0 0 298.350 0.825 40 0 CCABRN O=C(CC1CC1)NC[C@@]1(O)CCCN(c2ncccn2)C1 ZINC000257311577 352552944 /nfs/dbraw/zinc/55/29/44/352552944.db2.gz UKDQVWMIGYGKOY-HNNXBMFYSA-N 0 0 290.367 0.724 40 0 CCABRN CC(C)Nc1cc(-c2ccncc2)nc(N[C@H](C)CO)n1 ZINC000329069444 354252138 /nfs/dbraw/zinc/25/21/38/354252138.db2.gz YYBWHWZRRNGZKD-LLVKDONJSA-N 0 0 287.367 0.995 40 0 CCABRN CCC[C@]1(CO)CCCN1C(=O)[C@H](C)n1cncn1 ZINC000331284618 354518105 /nfs/dbraw/zinc/51/81/05/354518105.db2.gz FXOAFYFRABDSQP-WCQYABFASA-N 0 0 266.345 0.993 40 0 CCABRN CC[C@H]1C(=O)N(CC)CCN1S(=O)(=O)C1CC1 ZINC000335819043 355019738 /nfs/dbraw/zinc/01/97/38/355019738.db2.gz YWTCKAVVIGQHOS-JTQLQIEISA-N 0 0 260.359 0.421 40 0 CCABRN CNc1cc(-c2ccncc2)nc(N[C@@H](C)CO)n1 ZINC000328981279 202139589 /nfs/dbraw/zinc/13/95/89/202139589.db2.gz GTYSDQKWQYMEPL-VIFPVBQESA-N 0 0 259.313 0.217 40 0 CCABRN CNc1cc(-c2ccccc2)nc(N[C@@H](C)CO)n1 ZINC000329035915 202161250 /nfs/dbraw/zinc/16/12/50/202161250.db2.gz RGLXXJRHXBXTPS-JTQLQIEISA-N 0 0 258.325 0.822 40 0 CCABRN NC(=O)c1c[nH]nc1NC(=S)NCc1ccccc1 ZINC000006383033 283363405 /nfs/dbraw/zinc/36/34/05/283363405.db2.gz KMEVRKSZWXRKBT-UHFFFAOYSA-N 0 0 275.337 0.995 40 0 CCABRN CO[C@H]1CCOC2(CN(C(=O)c3cnccn3)C2)C1 ZINC000575403364 359042767 /nfs/dbraw/zinc/04/27/67/359042767.db2.gz IMUMRQVPJMUURN-JTQLQIEISA-N 0 0 263.297 0.497 40 0 CCABRN CO[C@H]1CSC2(CN(S(=O)(=O)C(C)C)C2)C1 ZINC000575402878 359043018 /nfs/dbraw/zinc/04/30/18/359043018.db2.gz DMWRUQQFJAVDMN-SECBINFHSA-N 0 0 265.400 0.931 40 0 CCABRN CCO[C@@H]1CCOC2(CN(S(=O)(=O)C(C)C)C2)C1 ZINC000575404040 359043885 /nfs/dbraw/zinc/04/38/85/359043885.db2.gz LSUGJNWITMBFAB-LLVKDONJSA-N 0 0 277.386 0.995 40 0 CCABRN CCCC(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575404447 359043887 /nfs/dbraw/zinc/04/38/87/359043887.db2.gz MLAXUOHFADRPSZ-JHJVBQTASA-N 0 0 280.368 0.882 40 0 CCABRN O[C@H]1CCN(C2COC2)C[C@]1(O)COc1ccc(F)cc1 ZINC000585283013 359259165 /nfs/dbraw/zinc/25/91/65/359259165.db2.gz OOGBLVGNQAENBX-GJZGRUSLSA-N 0 0 297.326 0.401 40 0 CCABRN Cc1c(CN2Cc3ncn(C)c3C[C@H]2CO)cnn1C ZINC000585094608 359246571 /nfs/dbraw/zinc/24/65/71/359246571.db2.gz FKISYTIXFRAWFI-LBPRGKRZSA-N 0 0 275.356 0.381 40 0 CCABRN O=C(c1ccccn1)N1Cc2ccnn2CC[C@H]1CO ZINC000585096677 359247378 /nfs/dbraw/zinc/24/73/78/359247378.db2.gz AACKPOUCZAGVAN-LBPRGKRZSA-N 0 0 272.308 0.685 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C(C)C)Cc2cncn21 ZINC000585095956 359247512 /nfs/dbraw/zinc/24/75/12/359247512.db2.gz GUAQGMNCTIXJJI-SNVBAGLBSA-N 0 0 250.302 0.168 40 0 CCABRN CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]2O1 ZINC000585109637 359249210 /nfs/dbraw/zinc/24/92/10/359249210.db2.gz YCRWUGMRXXBPLW-PGTPCPKXSA-N 0 0 284.331 0.487 40 0 CCABRN CS(=O)(=O)NC[C@@H]1CN(CC2CC2)Cc2ccnn21 ZINC000585112509 359250105 /nfs/dbraw/zinc/25/01/05/359250105.db2.gz QKLBQPCZFICUJE-GFCCVEGCSA-N 0 0 284.385 0.199 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(C(=O)c2c[nH]nc2C)C1 ZINC000585275506 359256004 /nfs/dbraw/zinc/25/60/04/359256004.db2.gz FLSXCMCSVRXLKU-CQSZACIVSA-N 0 0 294.355 0.211 40 0 CCABRN CN(C(=O)C1CCC(F)(F)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585286558 359260653 /nfs/dbraw/zinc/26/06/53/359260653.db2.gz LCIZHFWUGJCOER-MXWKQRLJSA-N 0 0 293.310 0.391 40 0 CCABRN COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(C)(=O)=O ZINC000252516203 291555699 /nfs/dbraw/zinc/55/56/99/291555699.db2.gz QMYLXFDMTWSOQM-AEJSXWLSSA-N 0 0 261.343 0.752 40 0 CCABRN Cc1cc(C[C@H]2CC[C@@H]3CN(C(=O)CO)C[C@H]23)ncn1 ZINC000257202202 190010453 /nfs/dbraw/zinc/01/04/53/190010453.db2.gz AKWGMGIUIMETOS-YRGRVCCFSA-N 0 0 275.352 0.804 40 0 CCABRN CC(=O)NCc1ccnc([C@@H]2CCCN2S(C)(=O)=O)n1 ZINC000257215167 190013456 /nfs/dbraw/zinc/01/34/56/190013456.db2.gz CPALHMIPQAHQPF-NSHDSACASA-N 0 0 298.368 0.209 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(c2cnccn2)C1 ZINC000257223016 190014586 /nfs/dbraw/zinc/01/45/86/190014586.db2.gz DVNIHSXWTKCTII-VIFPVBQESA-N 0 0 293.352 0.597 40 0 CCABRN NC(=O)CN1CC[C@H](c2ccnc(Nc3cncnc3)n2)C1 ZINC000257220825 190015018 /nfs/dbraw/zinc/01/50/18/190015018.db2.gz DMHYRDSOXORULJ-JTQLQIEISA-N 0 0 299.338 0.285 40 0 CCABRN CNC(=O)CNC(=O)c1cccnc1-c1cncs1 ZINC000257238443 190017469 /nfs/dbraw/zinc/01/74/69/190017469.db2.gz HKZZVFUSKJORRV-UHFFFAOYSA-N 0 0 276.321 0.681 40 0 CCABRN COCCC(=O)N1CCO[C@@H](c2nc(C)c[nH]2)C1 ZINC000257238989 190017470 /nfs/dbraw/zinc/01/74/70/190017470.db2.gz HNKSJAIETADFHO-SNVBAGLBSA-N 0 0 253.302 0.655 40 0 CCABRN Cc1ccnc([C@@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 ZINC000257237990 190017934 /nfs/dbraw/zinc/01/79/34/190017934.db2.gz HJCWXHRVYJCOMM-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2cc(C)no2)CC[C@@H]1O ZINC000257270138 190023849 /nfs/dbraw/zinc/02/38/49/190023849.db2.gz MSXWMQWJUXIZCU-QWRGUYRKSA-N 0 0 281.312 0.085 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)Cc2ccsc2)[C@H]1O ZINC000257254549 190021155 /nfs/dbraw/zinc/02/11/55/190021155.db2.gz KDPDMXTVPPBIQQ-CKYFFXLPSA-N 0 0 255.339 0.945 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CC2(O)CCCCC2)[C@H]1O ZINC000257259401 190021392 /nfs/dbraw/zinc/02/13/92/190021392.db2.gz KYEOUKZSTDNKKG-NQBHXWOUSA-N 0 0 271.357 0.726 40 0 CCABRN CCc1nccn1-c1ccc(C(=O)N2CCNC(=O)C2)cn1 ZINC000257258469 190021483 /nfs/dbraw/zinc/02/14/83/190021483.db2.gz KUBBIPYWRONSAQ-UHFFFAOYSA-N 0 0 299.334 0.402 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1ccc2c(c1)OCO2 ZINC000257256058 190021822 /nfs/dbraw/zinc/02/18/22/190021822.db2.gz KJXWVICUCFBHRK-KBVBSXBZSA-N 0 0 265.265 0.029 40 0 CCABRN Cc1ccccc1S(=O)(=O)N(C)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257260012 190022001 /nfs/dbraw/zinc/02/20/01/190022001.db2.gz LAZJOEBUZNWJRG-NQBHXWOUSA-N 0 0 285.365 0.500 40 0 CCABRN Cn1ccc(CN2CCO[C@@H](c3cnccn3)C2)n1 ZINC000257282014 190026335 /nfs/dbraw/zinc/02/63/35/190026335.db2.gz ORXRFCAHMHIKLR-CYBMUJFWSA-N 0 0 259.313 0.784 40 0 CCABRN O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1cnccn1 ZINC000257289218 190027492 /nfs/dbraw/zinc/02/74/92/190027492.db2.gz PXPHFQSREDRPTQ-RAIGVLPGSA-N 0 0 287.323 0.558 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCCn2nc(C)cc2C)[C@H]1O ZINC000257277573 190025169 /nfs/dbraw/zinc/02/51/69/190025169.db2.gz NYMTWAKLAVSTSY-UMVBOHGHSA-N 0 0 295.383 0.935 40 0 CCABRN Cc1c[nH]c([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257297505 190029968 /nfs/dbraw/zinc/02/99/68/190029968.db2.gz RHNGWJFGLYOAEU-VIFPVBQESA-N 0 0 273.296 0.431 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2cc(C(C)C)no2)CCO1 ZINC000257301337 190030791 /nfs/dbraw/zinc/03/07/91/190030791.db2.gz RYAIAJXYUYGIPJ-AWEZNQCLSA-N 0 0 295.339 0.775 40 0 CCABRN COCC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)C1 ZINC000257312847 190032274 /nfs/dbraw/zinc/03/22/74/190032274.db2.gz UPUQIWBRFBNTPO-SNVBAGLBSA-N 0 0 292.339 0.003 40 0 CCABRN Cc1ccc(C(=O)N2CCN(C(C)C)[C@@H](C(N)=O)C2)cn1 ZINC000257314392 190033045 /nfs/dbraw/zinc/03/30/45/190033045.db2.gz UWTJUYGUFQACFB-CYBMUJFWSA-N 0 0 290.367 0.410 40 0 CCABRN O=C(c1ccnnc1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257342130 190037280 /nfs/dbraw/zinc/03/72/80/190037280.db2.gz ZNEMZAHKMGWQBN-AWEZNQCLSA-N 0 0 299.334 0.740 40 0 CCABRN COC(=O)[C@@]12CN3C[C@@](C)(C1)C(=O)[C@](C)(C3)C2=O ZINC000005554680 291689342 /nfs/dbraw/zinc/68/93/42/291689342.db2.gz TZURNYPYPFEWOT-FRRDWIJNSA-N 0 0 251.282 0.030 40 0 CCABRN CCN1CCC2(CCN(S(=O)(=O)CC)CC2)C1=O ZINC000096046759 285193081 /nfs/dbraw/zinc/19/30/81/285193081.db2.gz GXSHTKPUOLAYJJ-UHFFFAOYSA-N 0 0 274.386 0.671 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000252516980 256688807 /nfs/dbraw/zinc/68/88/07/256688807.db2.gz YOIZTBSOSVVTPG-WZRBSPASSA-N 0 0 283.349 0.458 40 0 CCABRN COCCS(=O)(=O)n1c(N)nc2ccccc21 ZINC000072220943 256706346 /nfs/dbraw/zinc/70/63/46/256706346.db2.gz LLVMVQVHXBEXBJ-UHFFFAOYSA-N 0 0 255.299 0.443 40 0 CCABRN CC[NH+]1CCN(Cc2ncc(C(=O)[O-])cn2)CC1 ZINC000217344530 285324231 /nfs/dbraw/zinc/32/42/31/285324231.db2.gz INCPTTABQTXZEI-UHFFFAOYSA-N 0 0 250.302 0.312 40 0 CCABRN CC(=O)NC(=S)Nc1ccc2c(c1)C(=O)N(C)C2=O ZINC000009064221 256799369 /nfs/dbraw/zinc/79/93/69/256799369.db2.gz NRKNWOXCLWLJGN-UHFFFAOYSA-N 0 0 277.305 0.745 40 0 CCABRN Cc1noc(C)c1C(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000096248677 256832662 /nfs/dbraw/zinc/83/26/62/256832662.db2.gz ALYKJRXIPPEWKJ-MNOVXSKESA-N 0 0 265.313 0.446 40 0 CCABRN O=C(CO)N1C[C@H]2CN(C(=O)c3cscn3)CC[C@@H]2C1 ZINC000096249181 256834827 /nfs/dbraw/zinc/83/48/27/256834827.db2.gz HXBURKVAPNRYIW-NXEZZACHSA-N 0 0 295.364 0.056 40 0 CCABRN COCCNC(=O)CN1CCC(O)(c2ccccn2)CC1 ZINC000012114494 388778313 /nfs/dbraw/zinc/77/83/13/388778313.db2.gz OOUGIZXXXRJBQO-UHFFFAOYSA-N 0 0 293.367 0.128 40 0 CCABRN Cn1ncc2c1[nH]c(=O)cc2C[NH+]1CCC(C(=O)[O-])CC1 ZINC000012395211 388781901 /nfs/dbraw/zinc/78/19/01/388781901.db2.gz FBKWGAMOYAGUBT-UHFFFAOYSA-N 0 0 290.323 0.558 40 0 CCABRN O=C1[C@@H](CN2CCOCC2)CCC[C@H]1CN1CCOCC1 ZINC000016958191 388790829 /nfs/dbraw/zinc/79/08/29/388790829.db2.gz NKTBQZYCBJWBDL-GASCZTMLSA-N 0 0 296.411 0.636 40 0 CCABRN CSc1ccncc1S(=O)(=O)N1CCNCC1 ZINC000072210656 388960941 /nfs/dbraw/zinc/96/09/41/388960941.db2.gz OLMOKFFSBWCCHV-UHFFFAOYSA-N 0 0 273.383 0.397 40 0 CCABRN CN1CCN(S(C)(=O)=O)C[C@@H]1c1ccccc1 ZINC000062109068 388938063 /nfs/dbraw/zinc/93/80/63/388938063.db2.gz NNYYRBPADJUOLC-GFCCVEGCSA-N 0 0 254.355 0.935 40 0 CCABRN COc1cccc(C[NH2+]CCOCCO)c1OCC(=O)[O-] ZINC000062716949 388938723 /nfs/dbraw/zinc/93/87/23/388938723.db2.gz LCLXZGPJMJSOGI-UHFFFAOYSA-N 0 0 299.323 0.257 40 0 CCABRN O=C([O-])COc1ccccc1C[NH2+]CCOCCO ZINC000062716850 388938929 /nfs/dbraw/zinc/93/89/29/388938929.db2.gz NJSBSOWABCEPGA-UHFFFAOYSA-N 0 0 269.297 0.249 40 0 CCABRN COc1ccc([C@@H]2N[C@@H](C(=O)[O-])C[C@H]3[NH+]=CN[C@@H]32)cc1 ZINC000070503688 388955193 /nfs/dbraw/zinc/95/51/93/388955193.db2.gz DDBKZVFOZINLEB-NDBYEHHHSA-N 0 0 275.308 0.552 40 0 CCABRN COc1ccc(-n2ncc3c2ncn(N)c3=O)cc1 ZINC000085397882 389006698 /nfs/dbraw/zinc/00/66/98/389006698.db2.gz VRSPBFGNFGWUFB-UHFFFAOYSA-N 0 0 257.253 0.305 40 0 CCABRN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccnc1 ZINC000096184496 389048462 /nfs/dbraw/zinc/04/84/62/389048462.db2.gz ZHNHONYXFFSTBH-NEPJUHHUSA-N 0 0 295.364 0.330 40 0 CCABRN CN(C)Cc1cn2c(n1)CN(Cc1cnn(C)c1)CC2 ZINC000096197148 389050635 /nfs/dbraw/zinc/05/06/35/389050635.db2.gz ILSGGELKAVUKPF-UHFFFAOYSA-N 0 0 274.372 0.694 40 0 CCABRN CCOCC(=O)N1Cc2cncn2C[C@H](COC)C1 ZINC000096217097 389052637 /nfs/dbraw/zinc/05/26/37/389052637.db2.gz GORFPWMZIXCRHC-LLVKDONJSA-N 0 0 267.329 0.524 40 0 CCABRN CN1CC[C@@]2(CCCN(S(=O)(=O)C3CC3)C2)C1=O ZINC000096223825 389054113 /nfs/dbraw/zinc/05/41/13/389054113.db2.gz UUBMLYFYNIQAKZ-GFCCVEGCSA-N 0 0 272.370 0.423 40 0 CCABRN COCCN1CC[C@]2(CCCN(C(=O)NC3CC3)C2)C1=O ZINC000096223930 389054350 /nfs/dbraw/zinc/05/43/50/389054350.db2.gz FKPONLBBITYBQD-HNNXBMFYSA-N 0 0 295.383 0.819 40 0 CCABRN CN(C)c1ncnc2c1CCN(C(=O)c1ccnnc1)CC2 ZINC000096255401 389057351 /nfs/dbraw/zinc/05/73/51/389057351.db2.gz KDSXYPOUQUELNX-UHFFFAOYSA-N 0 0 298.350 0.574 40 0 CCABRN O=C(c1ccnnc1)N1CCO[C@@H]2[C@@H](CO)CC[C@H]21 ZINC000096249894 389057438 /nfs/dbraw/zinc/05/74/38/389057438.db2.gz CDTJKUDZAHGWAM-IJLUTSLNSA-N 0 0 263.297 0.089 40 0 CCABRN O=C(CO)N1CCC2(C[C@H](c3ccccc3)C(=O)N2)CC1 ZINC000096261134 389057804 /nfs/dbraw/zinc/05/78/04/389057804.db2.gz KKNBORXDBBLDNN-CYBMUJFWSA-N 0 0 288.347 0.644 40 0 CCABRN COC(=O)c1cc(OCc2nnnn2C)cs1 ZINC000096511058 389062620 /nfs/dbraw/zinc/06/26/20/389062620.db2.gz KVJMLMJJUSOSBX-UHFFFAOYSA-N 0 0 254.271 0.637 40 0 CCABRN CC(=O)[C@](Cl)(I)S(C)(=O)=O ZINC000096518254 389063254 /nfs/dbraw/zinc/06/32/54/389063254.db2.gz LXYIQLCPDHRPEL-BYPYZUCNSA-N 0 0 296.513 0.948 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(N)c1 ZINC000096521969 389063947 /nfs/dbraw/zinc/06/39/47/389063947.db2.gz HMOABWBHLQZQTI-GHMZBOCLSA-N 0 0 259.327 0.098 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(Cl)cc1 ZINC000096521799 389064148 /nfs/dbraw/zinc/06/41/48/389064148.db2.gz FQVKUWCAWJRTSC-NXEZZACHSA-N 0 0 264.730 0.779 40 0 CCABRN CC(C)(C)[C@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 ZINC000096531749 389065353 /nfs/dbraw/zinc/06/53/53/389065353.db2.gz ORRIVGVNVWHZTP-PSASIEDQSA-N 0 0 252.332 0.181 40 0 CCABRN O=C(N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12)C1CC1 ZINC000096064565 389045243 /nfs/dbraw/zinc/04/52/43/389045243.db2.gz PRNFNADSPDZRJD-JHJVBQTASA-N 0 0 288.351 0.739 40 0 CCABRN Cn1cnnc1C1(C)CCN(S(C)(=O)=O)CC1 ZINC000205699003 389130207 /nfs/dbraw/zinc/13/02/07/389130207.db2.gz HYZCUOBHPFRGNL-UHFFFAOYSA-N 0 0 258.347 0.128 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H]1c1ccnc2nccn21 ZINC000205685962 389130230 /nfs/dbraw/zinc/13/02/30/389130230.db2.gz NEDDLBFBXNJMNY-SNVBAGLBSA-N 0 0 266.326 0.826 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218536805 389136764 /nfs/dbraw/zinc/13/67/64/389136764.db2.gz ZOMIGFUFSAILRV-SRVKXCTJSA-N 0 0 273.329 0.680 40 0 CCABRN COC[C@@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 ZINC000247833797 389242852 /nfs/dbraw/zinc/24/28/52/389242852.db2.gz IKUCXYLIESVPSP-JTQLQIEISA-N 0 0 283.353 0.117 40 0 CCABRN COc1ccc([C@@H]2[C@H](CO)[C@H]2S(C)(=O)=O)cc1 ZINC000252514958 389264628 /nfs/dbraw/zinc/26/46/28/389264628.db2.gz FMSYCNRTEWMSMN-QJPTWQEYSA-N 0 0 256.323 0.814 40 0 CCABRN C[C@]1(CO)C[C@H]2[C@H](C1)[C@@](C)(O)CC1=C(COC1=O)[C@H]2O ZINC000252504703 389264764 /nfs/dbraw/zinc/26/47/64/389264764.db2.gz DBKIEMOKQWYZOA-CTFRNJQSSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN Cc1cccc(CNC(=O)C(=O)NC[C@H](C)O)c1 ZINC000408707105 389374590 /nfs/dbraw/zinc/37/45/90/389374590.db2.gz JUAYDIKBLURKLG-JTQLQIEISA-N 0 0 250.298 0.108 40 0 CCABRN COC(=O)COc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 ZINC000409188382 389376871 /nfs/dbraw/zinc/37/68/71/389376871.db2.gz HBYZKKRQKPNPGL-YRNVUSSQSA-N 0 0 290.275 0.761 40 0 CCABRN CC(C)N1C[C@H]2NS(=O)(=O)c3ccccc3O[C@H]2C1 ZINC000514289985 390465881 /nfs/dbraw/zinc/46/58/81/390465881.db2.gz QKGPUNRUZKJFQU-PWSUYJOCSA-N 0 0 282.365 0.819 40 0 biogenic,in-vitro CCABRN CN(C)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575422256 390839527 /nfs/dbraw/zinc/83/95/27/390839527.db2.gz UFCCCDDNEGPMEQ-OLZOCXBDSA-N 0 0 284.381 0.123 40 0 CCABRN O=S1(=O)CC[C@@H](CN[C@H]2Nc3ccccc3NO2)C1 ZINC000575422647 390839662 /nfs/dbraw/zinc/83/96/62/390839662.db2.gz VTFOCNMTULGKSA-CABZTGNLSA-N 0 0 283.353 0.764 40 0 CCABRN O=S1(=O)CC[C@@H](N(Cc2ccccc2)C[C@@H](O)CO)C1 ZINC000575420362 390839798 /nfs/dbraw/zinc/83/97/98/390839798.db2.gz GPRXXTHRNDEIDZ-ZIAGYGMSSA-N 0 0 299.392 0.029 40 0 CCABRN COCCNC(=O)CN(C)C(=O)Oc1ccccc1 ZINC000006169291 397372046 /nfs/dbraw/zinc/37/20/46/397372046.db2.gz BLCIBMIQRNOHAI-UHFFFAOYSA-N 0 0 266.297 0.880 40 0 CCABRN CCS(=O)(=O)N1CC[C@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000205672869 397431225 /nfs/dbraw/zinc/43/12/25/397431225.db2.gz KGIQDMHBKUGVAR-VIFPVBQESA-N 0 0 271.342 0.217 40 0 CCABRN COCC(=O)N1CCC[C@]2(CCCC(=O)N2C)C1 ZINC000096049982 292176881 /nfs/dbraw/zinc/17/68/81/292176881.db2.gz MROZUGBAESGRKB-CYBMUJFWSA-N 0 0 254.330 0.636 40 0 CCABRN CCOC[C@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 ZINC000217941850 286181220 /nfs/dbraw/zinc/18/12/20/286181220.db2.gz YNNRYNCZXLRKNJ-SCZZXKLOSA-N 0 0 265.400 0.893 40 0 CCABRN CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)CC ZINC000096057814 286216724 /nfs/dbraw/zinc/21/67/24/286216724.db2.gz RQZJFYHLANEVNE-HBNTYKKESA-N 0 0 263.359 0.604 40 0 CCABRN COc1ccc([C@@]2(C)NN=C3NC(=O)C(C)=NN32)cc1 ZINC000008535851 286366049 /nfs/dbraw/zinc/36/60/49/286366049.db2.gz ASFVVCUZUMTHGD-ZDUSSCGKSA-N 0 0 273.296 0.550 40 0 CCABRN COc1ccc([C@H]2CC3(C)NC(=O)C2C(=O)N3)cc1 ZINC000004721755 170004830 /nfs/dbraw/zinc/00/48/30/170004830.db2.gz XYJRGVJSLFHWGU-CDWSIMAYSA-N 0 0 260.293 0.761 40 0 CCABRN CCOC(=O)C1=CC[C@@H](n2cc(F)c(=O)[nH]c2=O)O1 ZINC000005022881 170056929 /nfs/dbraw/zinc/05/69/29/170056929.db2.gz ZDAQKASXJWDEJK-QMMMGPOBSA-N 0 0 270.216 0.042 40 0 CCABRN Cn1ccnc1C(O)(c1nccn1C)c1nccn1C ZINC000005504364 170105452 /nfs/dbraw/zinc/10/54/52/170105452.db2.gz AZEWKNKNIMZFMA-UHFFFAOYSA-N 0 0 272.312 0.171 40 0 CCABRN NC(=O)C(=Cn1c2ccccc2[nH]c1=S)C(N)=O ZINC000005594341 170117688 /nfs/dbraw/zinc/11/76/88/170117688.db2.gz YHXCFPWNYMHCCK-UHFFFAOYSA-N 0 0 262.294 0.510 40 0 CCABRN Nn1cnnc1SCC(=O)Nc1nccs1 ZINC000005605604 170118863 /nfs/dbraw/zinc/11/88/63/170118863.db2.gz VFCDDMTXICHQKM-UHFFFAOYSA-N 0 0 256.316 0.179 40 0 CCABRN CO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000005723511 170133222 /nfs/dbraw/zinc/13/32/22/170133222.db2.gz UKHJYNJLXQXFTI-KLIAIHJMSA-N 0 0 268.309 0.685 40 0 biogenic,in-vitro CCABRN C[C@@]1(CO)C[C@@H]2[C@@H](C1)[C@@](C)(O)CC1=C(COC1=O)[C@@H]2O ZINC000006067369 170173545 /nfs/dbraw/zinc/17/35/45/170173545.db2.gz DBKIEMOKQWYZOA-SYZWTGEBSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN CC(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O ZINC000008577581 170341273 /nfs/dbraw/zinc/34/12/73/170341273.db2.gz VYQYZZWCMHZZGF-UHFFFAOYSA-N 0 0 274.276 0.988 40 0 CCABRN CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O ZINC000008579583 170341990 /nfs/dbraw/zinc/34/19/90/170341990.db2.gz VVSWDMJYIDBTMV-KTEZLCCFSA-N 0 0 282.292 0.194 40 0 CCABRN Cc1cc(NC(=O)[C@@H](C)N2CCN(C)CC2)no1 ZINC000022585795 171392915 /nfs/dbraw/zinc/39/29/15/171392915.db2.gz SREOZQSJHKARAZ-SNVBAGLBSA-N 0 0 252.318 0.557 40 0 CCABRN COc1ccc(N2C[C@@H](C(N)=O)CC2=O)c(OC)c1 ZINC000045952913 175388862 /nfs/dbraw/zinc/38/88/62/175388862.db2.gz DWVXPWUIVPUUKB-QMMMGPOBSA-N 0 0 264.281 0.542 40 0 CCABRN COc1ccc(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)cn1 ZINC000072344558 176373319 /nfs/dbraw/zinc/37/33/19/176373319.db2.gz XIFPHPSQXICBJN-LLVKDONJSA-N 0 0 277.324 0.641 40 0 CCABRN CC(=O)N1CCn2c(nnc2[C@H]2CCCN(C(C)=O)C2)C1 ZINC000072352918 176374223 /nfs/dbraw/zinc/37/42/23/176374223.db2.gz YOWAJZDBOLPBID-LBPRGKRZSA-N 0 0 291.355 0.366 40 0 CCABRN Cc1nc([C@@H]2CCCCN2CC(N)=O)cc(=O)[nH]1 ZINC000072361151 176377836 /nfs/dbraw/zinc/37/78/36/176377836.db2.gz BHPOCIPPZQJMRD-JTQLQIEISA-N 0 0 250.302 0.091 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2cc[nH]n2)c1 ZINC000072364526 176379756 /nfs/dbraw/zinc/37/97/56/176379756.db2.gz DOQABQSKCGEOAG-SNVBAGLBSA-N 0 0 281.341 0.669 40 0 CCABRN NC(=O)CCc1cccc([C@@H]2CCCN2CC(N)=O)n1 ZINC000072366587 176382028 /nfs/dbraw/zinc/38/20/28/176382028.db2.gz SBNCHUCCHSAYRL-LBPRGKRZSA-N 0 0 276.340 0.122 40 0 CCABRN COC(=O)Cn1ncc2c3oc(C)cc3n(C)c2c1=O ZINC000072373646 176384776 /nfs/dbraw/zinc/38/47/76/176384776.db2.gz XOWMJOCQZQVFRS-UHFFFAOYSA-N 0 0 275.264 0.963 40 0 CCABRN COc1ccccc1CC(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000072379548 176386846 /nfs/dbraw/zinc/38/68/46/176386846.db2.gz VAIVHPXBEFCOGU-OAHLLOKOSA-N 0 0 292.335 0.341 40 0 CCABRN CNC(=O)c1cccc([C@@H]2CCCN(C(=O)CO)C2)n1 ZINC000072380844 176386996 /nfs/dbraw/zinc/38/69/96/176386996.db2.gz IFMCOUABFDWOJO-SNVBAGLBSA-N 0 0 277.324 0.140 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(Cc2cncn2C)CCO1 ZINC000072379857 176387023 /nfs/dbraw/zinc/38/70/23/176387023.db2.gz YUVUIVDTIQQHCR-CYBMUJFWSA-N 0 0 266.345 0.099 40 0 CCABRN Cn1nc([C@H]2CCN(S(C)(=O)=O)C2)c2nccnc21 ZINC000072380966 176387084 /nfs/dbraw/zinc/38/70/84/176387084.db2.gz RRDUAPJYFNFXCZ-QMMMGPOBSA-N 0 0 281.341 0.112 40 0 CCABRN COCCn1cnnc1C1CN(C(=O)c2ccncc2)C1 ZINC000072385225 176389483 /nfs/dbraw/zinc/38/94/83/176389483.db2.gz PCCOAHUUEZEXIV-UHFFFAOYSA-N 0 0 287.323 0.559 40 0 CCABRN Cc1ccc([C@@H]2CN(CC(=O)N(C)C)CCO2)nc1 ZINC000072385390 176389902 /nfs/dbraw/zinc/38/99/02/176389902.db2.gz FYVNSHAKPYGMTD-ZDUSSCGKSA-N 0 0 263.341 0.852 40 0 CCABRN Cc1nc([C@H]2CCN(c3ncccn3)C2)cc(=O)[nH]1 ZINC000072385413 176390079 /nfs/dbraw/zinc/39/00/79/176390079.db2.gz HJPGQXPRDLYZDX-JTQLQIEISA-N 0 0 257.297 0.862 40 0 CCABRN Cc1nc([C@H]2CCN2S(C)(=O)=O)cc(N(C)C)n1 ZINC000072387468 176392846 /nfs/dbraw/zinc/39/28/46/176392846.db2.gz QDGQWHAQXRKKJL-SNVBAGLBSA-N 0 0 270.358 0.557 40 0 CCABRN C[C@H](CNC(=O)CN1C[C@@H](C)O[C@@H](C)C1)n1cncn1 ZINC000072398035 176396053 /nfs/dbraw/zinc/39/60/53/176396053.db2.gz PSDPGBXDKBJBDA-UTUOFQBUSA-N 0 0 281.360 0.065 40 0 CCABRN N[C@H](CC[C@@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000077866621 177305101 /nfs/dbraw/zinc/30/51/01/177305101.db2.gz VSJVTIUBGGZOSC-GHMZBOCLSA-N 0 0 266.297 0.249 40 0 CCABRN Cc1ccnc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)n1 ZINC000032611320 544419882 /nfs/dbraw/zinc/41/98/82/544419882.db2.gz ZVNMENJLFMTQOL-VIFPVBQESA-N 0 0 284.341 0.148 40 0 CCABRN CC[C@@H](C)n1c(C)cn2c3c(nc21)n(C)c(=O)n(C)c3=O ZINC000033585661 276421650 /nfs/dbraw/zinc/42/16/50/276421650.db2.gz DZFRNOSEDNVKRH-MRVPVSSYSA-N 0 0 289.339 0.966 40 0 CCABRN CC(C)(C)OC(=O)N1Cc2ccnn2C[C@H](O)C1 ZINC000306131154 277196500 /nfs/dbraw/zinc/19/65/00/277196500.db2.gz JXWHEDYCAWSYQE-SNVBAGLBSA-N 0 0 253.302 0.995 40 0 CCABRN CC(=O)NCc1cc([C@@H]2CCC[N@@H+]2CC(=O)[O-])ccn1 ZINC000257298153 278124008 /nfs/dbraw/zinc/12/40/08/278124008.db2.gz RKKMSHIBJCTAKU-ZDUSSCGKSA-N 0 0 277.324 0.939 40 0 CCABRN CN(C)C(=O)[C@@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 ZINC000108536583 289004059 /nfs/dbraw/zinc/00/40/59/289004059.db2.gz WDTZBWGEAZOYQA-CMPLNLGQSA-N 0 0 274.386 0.526 40 0 CCABRN CN1C(=O)N(C)[C@@H](O)[C@](Cl)(Br)C1=O ZINC000001642628 289843184 /nfs/dbraw/zinc/84/31/84/289843184.db2.gz KQQVKJJBCQARKS-BBIVZNJYSA-N 0 0 271.498 0.159 40 0 CCABRN CN1CC[C@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)C1=O ZINC000108536215 290246005 /nfs/dbraw/zinc/24/60/05/290246005.db2.gz ZVBZHUGCFCAHKR-DOMZBBRYSA-N 0 0 280.368 0.884 40 0 CCABRN CN1c2cccnc2CN(C2COC2)CC[C@H]1CO ZINC000225496753 290322090 /nfs/dbraw/zinc/32/20/90/290322090.db2.gz ZBMYTFTVNSMVPJ-NSHDSACASA-N 0 0 263.341 0.483 40 0 biogenic,in-vitro CCABRN Cc1cc(=O)oc2cc(NC(=O)C[C@@H]([NH3+])C(=O)[O-])ccc12 ZINC000000057177 301068695 /nfs/dbraw/zinc/06/86/95/301068695.db2.gz ARZPQBJTLVVDNP-SNVBAGLBSA-N 0 0 290.275 0.842 40 0 CCABRN CN1C(=O)N(CC(=O)NC2CC2)c2cccnc2N1C ZINC000072389540 536320985 /nfs/dbraw/zinc/32/09/85/536320985.db2.gz RBZLPZSXTWFVAS-UHFFFAOYSA-N 0 0 275.312 0.583 40 0 CCABRN CCNc1cc(-c2ccccc2)nc(NCCO)n1 ZINC000328963799 615451563 /nfs/dbraw/zinc/45/15/63/615451563.db2.gz BRONPIJONFLVCR-UHFFFAOYSA-N 0 0 258.325 0.823 40 0 CCABRN N[C@@H](c1nnc(CCN2CCOCC2)[nH]1)c1ccccc1 ZINC000095533431 185007390 /nfs/dbraw/zinc/00/73/90/185007390.db2.gz OTVBOGBWOCWNEQ-CQSZACIVSA-N 0 0 287.367 0.728 40 0 CCABRN CC(=O)N1CCC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000096070877 185086869 /nfs/dbraw/zinc/08/68/69/185086869.db2.gz RQXJDOMHCUVTAC-LLVKDONJSA-N 0 0 252.314 0.104 40 0 CCABRN CCS(=O)(=O)N1C[C@@H]2C[C@H](c3nc(C)no3)O[C@@H]2C1 ZINC000096066456 185084468 /nfs/dbraw/zinc/08/44/68/185084468.db2.gz CIRVNRWOFAXTOQ-IVZWLZJFSA-N 0 0 287.341 0.490 40 0 CCABRN CNC(=O)CO[C@@H]1CO[C@@]2(CCN(c3cccnc3)C2)C1 ZINC000096072309 185087847 /nfs/dbraw/zinc/08/78/47/185087847.db2.gz VOJGGCWQIHZPNK-ZFWWWQNUSA-N 0 0 291.351 0.582 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)cc1 ZINC000096081152 185090720 /nfs/dbraw/zinc/09/07/20/185090720.db2.gz WTJWPJQYWHVKPF-RYUDHWBXSA-N 0 0 280.349 0.647 40 0 CCABRN O=C(c1csnn1)N1CC[C@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000096081303 185091176 /nfs/dbraw/zinc/09/11/76/185091176.db2.gz YMJJLCVLWCGKEQ-QWRGUYRKSA-N 0 0 292.364 0.764 40 0 CCABRN CCOCc1nnc2n1CCN(C(=O)c1c[nH]cn1)C2 ZINC000096084410 185092934 /nfs/dbraw/zinc/09/29/34/185092934.db2.gz KIWAUXGEHNTYNT-UHFFFAOYSA-N 0 0 276.300 0.194 40 0 CCABRN Cc1nc(C)c2c(n1)CCN(C(=O)c1nc[nH]n1)CC2 ZINC000096083776 185093005 /nfs/dbraw/zinc/09/30/05/185093005.db2.gz FNQIQXHTXBWEIJ-UHFFFAOYSA-N 0 0 272.312 0.453 40 0 CCABRN CCOCC(=O)N1C[C@@H]2COC[C@]2(c2nc(C)no2)C1 ZINC000096110052 185099282 /nfs/dbraw/zinc/09/92/82/185099282.db2.gz FBRCQXLXDXDDGH-ZWNOBZJWSA-N 0 0 281.312 0.141 40 0 CCABRN Cc1nnc([C@]23COC[C@H]2CN(C(=O)CC2CC2)C3)o1 ZINC000096110112 185101438 /nfs/dbraw/zinc/10/14/38/185101438.db2.gz FORPPGNBEGUWDC-BXUZGUMPSA-N 0 0 277.324 0.905 40 0 CCABRN CO[C@H]1CN(C(=O)C2CCOCC2)[C@@H]2CCCO[C@@H]21 ZINC000096057428 349616406 /nfs/dbraw/zinc/61/64/06/349616406.db2.gz IUEZUZUUNHDFOI-AGIUHOORSA-N 0 0 269.341 0.818 40 0 CCABRN CC(=O)NCc1noc2c1CN(c1cnccn1)CC2 ZINC000096084838 349617507 /nfs/dbraw/zinc/61/75/07/349617507.db2.gz AOHAREHWIDECLI-UHFFFAOYSA-N 0 0 273.296 0.663 40 0 CCABRN O=C1CCCC2(CCN(S(=O)(=O)C3CC3)CC2)N1 ZINC000096071897 349617931 /nfs/dbraw/zinc/61/79/31/349617931.db2.gz WRPYGLKDMMMZKD-UHFFFAOYSA-N 0 0 272.370 0.613 40 0 CCABRN OCCN1CCO[C@@]2(CCCN(c3ncccn3)C2)C1 ZINC000096226796 349618133 /nfs/dbraw/zinc/61/81/33/349618133.db2.gz FRINFGKZJKSLRI-AWEZNQCLSA-N 0 0 278.356 0.140 40 0 CCABRN COCCN1C(=N)C(C(=O)OC)=NC2CCCC=C21 ZINC000104197576 349710900 /nfs/dbraw/zinc/71/09/00/349710900.db2.gz BFFQIVVOXNGKDT-UHFFFAOYSA-N 0 0 265.313 0.758 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)[C@@H]2C[C@@H]2C)[C@@H]2CCO[C@@H]21 ZINC000108527441 349748052 /nfs/dbraw/zinc/74/80/52/349748052.db2.gz WWSAOJCFNIZPEK-OGBGREFGSA-N 0 0 252.314 0.004 40 0 CCABRN COC[C@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000096039169 293297009 /nfs/dbraw/zinc/29/70/09/293297009.db2.gz SZZNMEFQXXLDHG-NWDGAFQWSA-N 0 0 292.401 0.310 40 0 CCABRN O=C1N[C@@](O)(c2ccccc2)[C@@](O)(c2ccccc2)N1 ZINC000000142086 347940239 /nfs/dbraw/zinc/94/02/39/347940239.db2.gz YYTLDVQKMDUHFX-GASCZTMLSA-N 0 0 270.288 0.990 40 0 CCABRN COC(=O)Cc1[nH]c(C(=O)OC)c(C)c1C(=O)OC ZINC000001593119 347957676 /nfs/dbraw/zinc/95/76/76/347957676.db2.gz ODHGGKQAYWXSDW-UHFFFAOYSA-N 0 0 269.253 0.612 40 0 CCABRN Nc1nc(Cl)nc2c1ncn2[C@@H]1CC[C@H](CO)O1 ZINC000001614296 347959005 /nfs/dbraw/zinc/95/90/05/347959005.db2.gz FNLILOONPKMGST-RITPCOANSA-N 0 0 269.692 0.732 40 0 CCABRN O=C(COc1ccc(OCC(=O)N2CC2)cc1)N1CC1 ZINC000001681345 347959532 /nfs/dbraw/zinc/95/95/32/347959532.db2.gz CEKMUUDLKONKRI-UHFFFAOYSA-N 0 0 276.292 0.129 40 0 CCABRN C[C@@H]([NH2+]CCCCCC[NH2+][C@H](C)C(=O)[O-])C(=O)[O-] ZINC000001692312 347960920 /nfs/dbraw/zinc/96/09/20/347960920.db2.gz PQXDVUCRUJWJKB-NXEZZACHSA-N 0 0 260.334 0.672 40 0 CCABRN Nc1ccccc1OCC(=O)Nc1c(N)ncnc1N ZINC000001748328 347962399 /nfs/dbraw/zinc/96/23/99/347962399.db2.gz ISLZKCIJWNTOBW-UHFFFAOYSA-N 0 0 274.284 0.241 40 0 CCABRN Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](C)O)c1 ZINC000003072928 347977098 /nfs/dbraw/zinc/97/70/98/347977098.db2.gz RVPMKPBORXXRGX-SNVBAGLBSA-N 0 0 250.298 0.739 40 0 CCABRN Cc1nnc(SC[C@@H](O)COCCO)s1 ZINC000002409252 347966807 /nfs/dbraw/zinc/96/68/07/347966807.db2.gz OXBBWNQVAFZHIU-ZETCQYMHSA-N 0 0 250.345 0.308 40 0 CCABRN CCOC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000002556676 347969070 /nfs/dbraw/zinc/96/90/70/347969070.db2.gz QWZKOFAVRZENGY-NSHDSACASA-N 0 0 294.307 0.720 40 0 CCABRN Nc1nnc(Cn2nnc(-c3ccccc3)n2)s1 ZINC000000245592 347943068 /nfs/dbraw/zinc/94/30/68/347943068.db2.gz ZBDKMRSHUZJWAQ-UHFFFAOYSA-N 0 0 259.298 0.822 40 0 CCABRN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CC2)cc1 ZINC000000479651 347948198 /nfs/dbraw/zinc/94/81/98/347948198.db2.gz YEJITJRUKQQCOG-JTQLQIEISA-N 0 0 282.365 0.940 40 0 CCABRN CCOC(=O)C(=O)CC1=N[C@H]2CCCC[C@H]2N(C)C1=O ZINC000004633519 347999311 /nfs/dbraw/zinc/99/93/11/347999311.db2.gz GJZKJHCOBJEFLE-GXSJLCMTSA-N 0 0 280.324 0.733 40 0 CCABRN CSc1nc2c(ncn2[C@H]2C=C[C@@H](O)CO2)c(N)n1 ZINC000004775801 348000125 /nfs/dbraw/zinc/00/01/25/348000125.db2.gz CFOVCFKYMLEJOM-RNFRBKRXSA-N 0 0 279.325 0.576 40 0 CCABRN CC[C@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368563 348001158 /nfs/dbraw/zinc/00/11/58/348001158.db2.gz CEQVHQPNJCLMJH-KGDYZURWSA-N 0 0 250.298 0.281 40 0 CCABRN O=C(NCCC1CCCC1)C(=O)NC[C@H]1CCCO1 ZINC000006295544 348004804 /nfs/dbraw/zinc/00/48/04/348004804.db2.gz HDWOFODESCQSAS-GFCCVEGCSA-N 0 0 268.357 0.978 40 0 CCABRN COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1[N+](=O)[O-] ZINC000008165935 348011118 /nfs/dbraw/zinc/01/11/18/348011118.db2.gz JIMDEWPTXLQZJY-YWEYNIOJSA-N 0 0 290.235 0.705 40 0 CCABRN C[C@H]1CCc2[nH]nc(C(=O)N3CCS(=O)(=O)CC3)c2C1 ZINC000012146917 348018373 /nfs/dbraw/zinc/01/83/73/348018373.db2.gz NYDUJNDGSUGROH-VIFPVBQESA-N 0 0 297.380 0.405 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)Cc2csc(C)n2)CCO1 ZINC000019746818 348069058 /nfs/dbraw/zinc/06/90/58/348069058.db2.gz WRNWGGALTZJPKH-CYBMUJFWSA-N 0 0 297.380 0.358 40 0 CCABRN Cc1nc(C)c(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)o1 ZINC000019748095 348069155 /nfs/dbraw/zinc/06/91/55/348069155.db2.gz YKESJPVJEOUWOD-SNVBAGLBSA-N 0 0 265.313 0.842 40 0 CCABRN Cc1nccn1CCNC(=O)c1nc2nc(C)cc(C)n2n1 ZINC000014001593 348031715 /nfs/dbraw/zinc/03/17/15/348031715.db2.gz SHAZGRIADSSECP-UHFFFAOYSA-N 0 0 299.338 0.676 40 0 CCABRN O=C(/C=C\c1ccccc1Cl)NC[C@H](O)CO ZINC000016980302 348051772 /nfs/dbraw/zinc/05/17/72/348051772.db2.gz NCXSZZDMNXWCGL-OMMCCPJFSA-N 0 0 255.701 0.823 40 0 CCABRN Cc1nc2n(n1)[C@H](C(=O)Nc1ccncc1)CC(=O)N2 ZINC000017007033 348051817 /nfs/dbraw/zinc/05/18/17/348051817.db2.gz LINSNQHRXZMROC-VIFPVBQESA-N 0 0 272.268 0.504 40 0 CCABRN Cc1cc(C)n2nc(C(=O)NC[C@@H]3CCCOC3)nc2n1 ZINC000019117339 348057851 /nfs/dbraw/zinc/05/78/51/348057851.db2.gz VSIHILHQVMIAMU-NSHDSACASA-N 0 0 289.339 0.898 40 0 CCABRN COCc1cc(C)nc(N2CCOCC2)c1C(N)=O ZINC000018996805 348057932 /nfs/dbraw/zinc/05/79/32/348057932.db2.gz QIIFQZWUTJMVDG-UHFFFAOYSA-N 0 0 265.313 0.472 40 0 CCABRN CC(C)NC(=O)Cn1nnc(-c2cccc(N)c2)n1 ZINC000057467342 348610570 /nfs/dbraw/zinc/61/05/70/348610570.db2.gz ZUOWRCWACRDXRH-UHFFFAOYSA-N 0 0 260.301 0.447 40 0 CCABRN CCOc1cc(C[NH2+]CC(=O)[O-])ccc1OCCO ZINC000062718192 348669266 /nfs/dbraw/zinc/66/92/66/348669266.db2.gz HOTNLRIWYYLNAX-UHFFFAOYSA-N 0 0 269.297 0.631 40 0 CCABRN CSCC[C@H]([NH2+]Cc1cnc(N)nc1)C(=O)[O-] ZINC000062717424 348669440 /nfs/dbraw/zinc/66/94/40/348669440.db2.gz RNDYWJKWVRWXRQ-QMMMGPOBSA-N 0 0 256.331 0.355 40 0 CCABRN O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ncccn1 ZINC000074753264 349001456 /nfs/dbraw/zinc/00/14/56/349001456.db2.gz OJLNEDOEYDOPPS-QMMMGPOBSA-N 0 0 270.314 0.033 40 0 CCABRN CN(C)[C@@H](CNS(C)(=O)=O)c1ccc2c(c1)CCO2 ZINC000090607252 180011233 /nfs/dbraw/zinc/01/12/33/180011233.db2.gz SQNWSGJDIIUXCT-LBPRGKRZSA-N 0 0 284.381 0.773 40 0 CCABRN Cc1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)C(C)C)nc1 ZINC000107253865 186164771 /nfs/dbraw/zinc/16/47/71/186164771.db2.gz FUOSVEYEDXRWNF-GDNZZTSVSA-N 0 0 260.341 0.992 40 0 CCABRN Cc1ccc(CS(=O)(=O)N2CC[C@H]3NC(=O)C[C@H]32)cc1 ZINC000107799841 186190950 /nfs/dbraw/zinc/19/09/50/186190950.db2.gz SBZUPGQACWNHHH-CHWSQXEVSA-N 0 0 294.376 0.788 40 0 CCABRN O=C1C[C@@H]2[C@H](CCN2S(=O)(=O)Cc2ccccc2)N1 ZINC000107816372 186193584 /nfs/dbraw/zinc/19/35/84/186193584.db2.gz COBQPTUZQUVLEJ-NWDGAFQWSA-N 0 0 280.349 0.479 40 0 CCABRN COCCN1CCO[C@H]2CCN(Cc3c[nH]c(C)n3)C[C@@H]21 ZINC000108527344 186221285 /nfs/dbraw/zinc/22/12/85/186221285.db2.gz CARZZXITRAGHFF-GJZGRUSLSA-N 0 0 294.399 0.640 40 0 CCABRN CCOC(=O)C(F)(F)[S@@](=O)c1nccn1C ZINC000217575355 351949110 /nfs/dbraw/zinc/94/91/10/351949110.db2.gz ZLRHLOMVJMRYCO-INIZCTEOSA-N 0 0 252.242 0.684 40 0 CCABRN COC[C@@]1(N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218016753 351953657 /nfs/dbraw/zinc/95/36/57/351953657.db2.gz LDGJLRPBPJMXAJ-SDDRHHMPSA-N 0 0 255.339 0.541 40 0 CCABRN COc1cc(NC(=S)NC[C@@H]2CCCO2)ncn1 ZINC000225182680 352001408 /nfs/dbraw/zinc/00/14/08/352001408.db2.gz CMMRLJSMDLOCCE-QMMMGPOBSA-N 0 0 268.342 0.951 40 0 CCABRN Cn1c(=O)[nH]c2c(c1=O)C=NCN2C(=O)c1cccs1 ZINC000226820436 352034905 /nfs/dbraw/zinc/03/49/05/352034905.db2.gz DTZDSNPIIDCPCB-UHFFFAOYSA-N 0 0 290.304 0.172 40 0 CCABRN COC[C@H]1CN(C(=O)C2CCOCC2)Cc2cncn21 ZINC000247897930 352427323 /nfs/dbraw/zinc/42/73/23/352427323.db2.gz VEJSSEGBSAFCIE-CYBMUJFWSA-N 0 0 279.340 0.839 40 0 CCABRN COC[C@@H]1CN(C(=O)c2cnn(C)c2)Cc2cncn21 ZINC000248152257 352433024 /nfs/dbraw/zinc/43/30/24/352433024.db2.gz ULLPPOKXWHVZRR-LBPRGKRZSA-N 0 0 275.312 0.460 40 0 CCABRN COc1ccc([C@@H]2N[C@H](C(=O)[O-])C[C@@H]3[NH+]=CN[C@H]32)cc1 ZINC000248180450 352433994 /nfs/dbraw/zinc/43/39/94/352433994.db2.gz DDBKZVFOZINLEB-ZDEQEGDKSA-N 0 0 275.308 0.552 40 0 CCABRN Cc1nccc(N2CCC[C@@](C)(C(=O)NCCO)C2)n1 ZINC000257227960 352551900 /nfs/dbraw/zinc/55/19/00/352551900.db2.gz FRTLLHQDBMTLAO-CQSZACIVSA-N 0 0 278.356 0.500 40 0 CCABRN O[C@H]1C[C@@H](Nc2cc(N3CCOCC3)ncn2)C1 ZINC000295378366 353893153 /nfs/dbraw/zinc/89/31/53/353893153.db2.gz PWKFPUXKYZLAJV-AOOOYVTPSA-N 0 0 250.302 0.248 40 0 CCABRN CN(C)C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000306124044 354172705 /nfs/dbraw/zinc/17/27/05/354172705.db2.gz BEAXHCSDLRKJFG-IJLUTSLNSA-N 0 0 281.356 0.237 40 0 CCABRN O=C([O-])CCC(=O)N1CCCC[C@H]2C[NH2+]CC[C@H]21 ZINC000257254325 304044603 /nfs/dbraw/zinc/04/46/03/304044603.db2.gz KCPDNGFMQDDBFL-WDEREUQCSA-N 0 0 254.330 0.842 40 0 CCABRN CNc1cc(-c2ccncc2)nc(N[C@H](C)CO)n1 ZINC000328981278 202139820 /nfs/dbraw/zinc/13/98/20/202139820.db2.gz GTYSDQKWQYMEPL-SECBINFHSA-N 0 0 259.313 0.217 40 0 CCABRN CC(C)Nc1cc(-c2cccnc2)nc(N[C@H](C)CO)n1 ZINC000329005340 202149542 /nfs/dbraw/zinc/14/95/42/202149542.db2.gz KXZXXFMIVQOWAO-LLVKDONJSA-N 0 0 287.367 0.995 40 0 CCABRN O=C(NCCO)C1CCN(C(=O)c2cccs2)CC1 ZINC000360363922 356997706 /nfs/dbraw/zinc/99/77/06/356997706.db2.gz ACVKHWQFWSPKKC-UHFFFAOYSA-N 0 0 282.365 0.709 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cc[nH]n1 ZINC000585276381 359258176 /nfs/dbraw/zinc/25/81/76/359258176.db2.gz NYJDNKFBRSLYMU-CYBMUJFWSA-N 0 0 280.328 0.167 40 0 CCABRN CCOC[C@@H]1Cc2c(ncn2C)CN1CC(=O)N(C)C ZINC000585094698 359246530 /nfs/dbraw/zinc/24/65/30/359246530.db2.gz HVELHKGYHIJKJM-NSHDSACASA-N 0 0 280.372 0.272 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(C(=O)C1=CCCC1)C2 ZINC000585094802 359246536 /nfs/dbraw/zinc/24/65/36/359246536.db2.gz NKZVBNKYTPDHJG-NSHDSACASA-N 0 0 261.325 0.776 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(C(=O)c1cccnc1)C2 ZINC000585094792 359246743 /nfs/dbraw/zinc/24/67/43/359246743.db2.gz MYZRTGHBYCLHGC-NSHDSACASA-N 0 0 272.308 0.375 40 0 CCABRN CC(C)NC(=O)c1nc2c(o1)CCN(CC(=O)N(C)C)C2 ZINC000585112401 359250279 /nfs/dbraw/zinc/25/02/79/359250279.db2.gz PKRCGARKFJYLBY-UHFFFAOYSA-N 0 0 294.355 0.259 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2ccc(F)cc2)[C@@H]1O ZINC000585285451 359260742 /nfs/dbraw/zinc/26/07/42/359260742.db2.gz DFMKIRXIEGUZTH-NFAWXSAZSA-N 0 0 297.326 0.601 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2coc(C)n2)[C@@H]1OC ZINC000585288309 359261911 /nfs/dbraw/zinc/26/19/11/359261911.db2.gz UVQLRJOIMGXWLL-UTUOFQBUSA-N 0 0 284.312 0.484 40 0 CCABRN O=C(c1ccncn1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585289941 359262381 /nfs/dbraw/zinc/26/23/81/359262381.db2.gz XYMGEONOEFRIDG-ZDUSSCGKSA-N 0 0 261.281 0.441 40 0 CCABRN CC(C)c1noc(Cn2nnc3c(cnn3C)c2=O)n1 ZINC000331908418 204283069 /nfs/dbraw/zinc/28/30/69/204283069.db2.gz RJDWBJSKILPHLZ-UHFFFAOYSA-N 0 0 275.272 0.080 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2n[nH]c3c2CCC3)[C@H]1O ZINC000257200586 190010664 /nfs/dbraw/zinc/01/06/64/190010664.db2.gz ADYBCRWNKFBJAU-CKYFFXLPSA-N 0 0 265.313 0.167 40 0 CCABRN Nc1cccc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)n1 ZINC000257211620 190012619 /nfs/dbraw/zinc/01/26/19/190012619.db2.gz BZOOQSBCMLRLPB-LBPRGKRZSA-N 0 0 285.307 0.668 40 0 CCABRN O=C(Cn1cccn1)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O ZINC000257219014 190014110 /nfs/dbraw/zinc/01/41/10/190014110.db2.gz DFGKZNSWFYDNNJ-YRGRVCCFSA-N 0 0 289.339 0.351 40 0 CCABRN CCc1nnsc1C(=O)N1CCO[C@](C)(C(=O)NC)C1 ZINC000257255628 190020675 /nfs/dbraw/zinc/02/06/75/190020675.db2.gz KIGBFIQQQIVCLV-LBPRGKRZSA-N 0 0 298.368 0.078 40 0 CCABRN COCCC(=O)N1CCO[C@H](c2nc(C)c[nH]2)C1 ZINC000257238988 190017491 /nfs/dbraw/zinc/01/74/91/190017491.db2.gz HNKSJAIETADFHO-JTQLQIEISA-N 0 0 253.302 0.655 40 0 CCABRN COCC(=O)N1CCOC[C@H](Cc2cc(C)ncn2)C1 ZINC000257248213 190019726 /nfs/dbraw/zinc/01/97/26/190019726.db2.gz JCQKJSJMJIBHCR-GFCCVEGCSA-N 0 0 279.340 0.449 40 0 CCABRN COc1ncc(CN2CCO[C@@H](c3cnccn3)C2)cn1 ZINC000257265238 190023519 /nfs/dbraw/zinc/02/35/19/190023519.db2.gz LXVKTSQQUSNRNK-CYBMUJFWSA-N 0 0 287.323 0.849 40 0 CCABRN Cc1cc(CN2CC[C@H]3OCC(=O)N(C)[C@H]3C2)no1 ZINC000257280605 190025401 /nfs/dbraw/zinc/02/54/01/190025401.db2.gz OLOAWFRYERZGPV-NWDGAFQWSA-N 0 0 265.313 0.415 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1O ZINC000257287068 190027031 /nfs/dbraw/zinc/02/70/31/190027031.db2.gz POIOVFAGCYYRAJ-GHMZBOCLSA-N 0 0 290.310 0.520 40 0 CCABRN COc1ccc([C@H]2CN(S(C)(=O)=O)CCN2C)cc1 ZINC000257276497 190024450 /nfs/dbraw/zinc/02/44/50/190024450.db2.gz NTZYJJGAWPNALD-CYBMUJFWSA-N 0 0 284.381 0.943 40 0 CCABRN O=C(c1cccs1)N1CC[C@@](O)(CN2CCOCC2)C1 ZINC000257294756 190028400 /nfs/dbraw/zinc/02/84/00/190028400.db2.gz QVPJMWBYOBDPFD-CQSZACIVSA-N 0 0 296.392 0.657 40 0 CCABRN CC(=O)N1CCN(C)[C@@H](C(=O)Nc2cccnc2)C1 ZINC000257297171 190029267 /nfs/dbraw/zinc/02/92/67/190029267.db2.gz RGEUWYPYUBWNDP-GFCCVEGCSA-N 0 0 262.313 0.183 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2c(C)noc2C)CC[N@H+](C)C1 ZINC000257300997 190029465 /nfs/dbraw/zinc/02/94/65/190029465.db2.gz RWMMYRIWCCIOHV-LLVKDONJSA-N 0 0 294.355 0.041 40 0 CCABRN O=C(COc1ccccc1)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257302874 190030543 /nfs/dbraw/zinc/03/05/43/190030543.db2.gz SETLQRFZSZZDNT-NQBHXWOUSA-N 0 0 251.282 0.066 40 0 CCABRN CCOCC(=O)N1CCO[C@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257311401 190032282 /nfs/dbraw/zinc/03/22/82/190032282.db2.gz UJGVKBFAZDFZAC-JTQLQIEISA-N 0 0 281.312 0.427 40 0 CCABRN CN(C(=O)Cc1cccnc1)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257326860 190034855 /nfs/dbraw/zinc/03/48/55/190034855.db2.gz WYXZLTPVTSMNCU-UMVBOHGHSA-N 0 0 278.352 0.747 40 0 CCABRN CNc1nccnc1[C@@H]1CN(Cc2cncnc2)CCO1 ZINC000257340976 190036775 /nfs/dbraw/zinc/03/67/75/190036775.db2.gz ZIIHJTIJUFUFCY-LBPRGKRZSA-N 0 0 286.339 0.882 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H]1O ZINC000257339754 190037119 /nfs/dbraw/zinc/03/71/19/190037119.db2.gz ZDAVCLIBGOAONN-NQBHXWOUSA-N 0 0 250.298 0.279 40 0 CCABRN COc1ncccc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257339847 190037150 /nfs/dbraw/zinc/03/71/50/190037150.db2.gz ZDMJMTVUSGEECX-IJLUTSLNSA-N 0 0 280.324 0.484 40 0 CCABRN COC(=O)[C@@]12C=CC(=O)O[C@@H]1CC1(CC2)OCCO1 ZINC000005496529 291677661 /nfs/dbraw/zinc/67/76/61/291677661.db2.gz GDLANPQWVNCJED-BXKDBHETSA-N 0 0 268.265 0.554 40 0 CCABRN O=C1CS[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005010696 296342060 /nfs/dbraw/zinc/34/20/60/296342060.db2.gz GORMOJVOQJPEOR-GHMZBOCLSA-N 0 0 283.374 0.932 40 0 CCABRN COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(C)=O)CC2 ZINC000247961679 285073448 /nfs/dbraw/zinc/07/34/48/285073448.db2.gz VTBLIWFBAYXNKI-VIFPVBQESA-N 0 0 280.328 0.182 40 0 CCABRN COCC(=O)N1Cc2cnn(C)c2[C@@H](COC)C1 ZINC000096198225 256820119 /nfs/dbraw/zinc/82/01/19/256820119.db2.gz PIIRAONCDFVNAS-SNVBAGLBSA-N 0 0 253.302 0.139 40 0 CCABRN O=C(NC[C@H]1Cn2ccnc2CO1)c1cccnc1 ZINC000096269275 256793269 /nfs/dbraw/zinc/79/32/69/256793269.db2.gz JXNKRXLRLIEMHY-NSHDSACASA-N 0 0 258.281 0.607 40 0 biogenic,in-vitro CCABRN CCC(=O)N1C[C@@H]2[C@H](C1)OCCN2Cc1cnn(C)c1 ZINC000096248763 256834407 /nfs/dbraw/zinc/83/44/07/256834407.db2.gz HXDMPPGMAXJPSC-OLZOCXBDSA-N 0 0 278.356 0.242 40 0 CCABRN CCOC(=O)[C@@H]1NC(=O)[C@@H](C(=O)OCC)[C@H]1C(C)C ZINC000005124391 388762537 /nfs/dbraw/zinc/76/25/37/388762537.db2.gz ZBEUZDNADGQUJO-KXUCPTDWSA-N 0 0 271.313 0.499 40 0 CCABRN CCOCCCNC(=O)Cn1ncc2cccn2c1=O ZINC000012143246 388778647 /nfs/dbraw/zinc/77/86/47/388778647.db2.gz KFLLRGNGECIZKR-UHFFFAOYSA-N 0 0 278.312 0.039 40 0 CCABRN C[C@H]1CCc2[nH]nc(C(=O)NCCN3CCCC3=O)c2C1 ZINC000012146897 388778666 /nfs/dbraw/zinc/77/86/66/388778666.db2.gz XQAOJURQENDLQN-JTQLQIEISA-N 0 0 290.367 0.887 40 0 CCABRN Cc1ccc(-c2noc(=O)n2CC(=O)N(C)C)cc1 ZINC000012113108 388778802 /nfs/dbraw/zinc/77/88/02/388778802.db2.gz FKLXGAVATCPKBS-UHFFFAOYSA-N 0 0 261.281 0.900 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1 ZINC000048904851 388908820 /nfs/dbraw/zinc/90/88/20/388908820.db2.gz SQAKJVVNDKYLJE-UHFFFAOYSA-N 0 0 256.327 0.907 40 0 CCABRN COc1cc(N2C(=O)COCC2=O)cc(OC)c1OC ZINC000059474456 388934853 /nfs/dbraw/zinc/93/48/53/388934853.db2.gz NFFDWDAVHMAOHK-UHFFFAOYSA-N 0 0 281.264 0.602 40 0 CCABRN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccn1C ZINC000096186223 389048269 /nfs/dbraw/zinc/04/82/69/389048269.db2.gz AHBCAIHJKDEUKV-CHWSQXEVSA-N 0 0 292.383 0.632 40 0 CCABRN CCS(=O)(=O)N1Cc2nccn2C[C@H](COC)C1 ZINC000096187782 389048513 /nfs/dbraw/zinc/04/85/13/389048513.db2.gz JOGJCXCUYKWGGR-JTQLQIEISA-N 0 0 273.358 0.311 40 0 CCABRN CN1CCN(C(=O)c2ccnnc2)Cc2cccnc21 ZINC000096198789 389050503 /nfs/dbraw/zinc/05/05/03/389050503.db2.gz LTQOGWHCEJINIW-UHFFFAOYSA-N 0 0 269.308 0.964 40 0 CCABRN CC(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1 ZINC000096197054 389050511 /nfs/dbraw/zinc/05/05/11/389050511.db2.gz MEJCRTPHCHYNNY-UHFFFAOYSA-N 0 0 290.367 0.704 40 0 CCABRN Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CCOCC2)cn1 ZINC000096200593 389051907 /nfs/dbraw/zinc/05/19/07/389051907.db2.gz LKYLRUVBGFCDRG-KBPBESRZSA-N 0 0 293.367 0.351 40 0 CCABRN CN1CCNC(=O)C12CCN(C(=O)c1ccccc1)CC2 ZINC000096230413 389055359 /nfs/dbraw/zinc/05/53/59/389055359.db2.gz CMUTWSGWWXNNLC-UHFFFAOYSA-N 0 0 287.363 0.723 40 0 CCABRN CNC(=O)N1C[C@H]2C[C@H](C(=O)Nc3cccnc3)[C@@H](C1)O2 ZINC000096253379 389057140 /nfs/dbraw/zinc/05/71/40/389057140.db2.gz ICQNAVVETPNDAB-GRYCIOLGSA-N 0 0 290.323 0.449 40 0 CCABRN CCOCc1nnc2n1CCN(Cc1cnn(C)c1)C2 ZINC000096259011 389057824 /nfs/dbraw/zinc/05/78/24/389057824.db2.gz PWDHTFRLANJNKH-UHFFFAOYSA-N 0 0 276.344 0.564 40 0 CCABRN COC(=O)COc1cccc(CS(C)(=O)=O)c1 ZINC000096509678 389061977 /nfs/dbraw/zinc/06/19/77/389061977.db2.gz RGDQGDSSLRAMLA-UHFFFAOYSA-N 0 0 258.295 0.783 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccccc1C ZINC000096522008 389064093 /nfs/dbraw/zinc/06/40/93/389064093.db2.gz DZTVACCYARMRTN-VXGBXAGGSA-N 0 0 258.339 0.824 40 0 CCABRN CN(C)C(=O)c1nn(C)cc1I ZINC000096528691 389064453 /nfs/dbraw/zinc/06/44/53/389064453.db2.gz QFCVFIWTFLLBDX-UHFFFAOYSA-N 0 0 279.081 0.727 40 0 CCABRN COc1ccc([C@H](N)[C@H](CO)S(C)(=O)=O)cc1 ZINC000096525145 389064646 /nfs/dbraw/zinc/06/46/46/389064646.db2.gz BFEDSEZLSQEWQA-QWRGUYRKSA-N 0 0 259.327 0.101 40 0 CCABRN CC(=O)C(C(=O)NC[C@@H]1CCCO1)=C1NCCCN1 ZINC000103594060 389078831 /nfs/dbraw/zinc/07/88/31/389078831.db2.gz OUIRSSHJJLTXQX-RGAIUGGKSA-N 0 0 267.329 0.505 40 0 CCABRN CNC(=O)[C@@H]1CCc2[nH]nc(-c3cnn(C)c3)c2C1 ZINC000306141231 389090230 /nfs/dbraw/zinc/09/02/30/389090230.db2.gz VOYPOPUDRQKWRE-MRVPVSSYSA-N 0 0 259.313 0.661 40 0 CCABRN CC(C)(C)OC(=O)N[C@@H]1CN2CCOC[C@@]2(C)[C@H]1O ZINC000306224766 389090642 /nfs/dbraw/zinc/09/06/42/389090642.db2.gz DVLKMULDDOOKFR-NRUUGDAUSA-N 0 0 272.345 0.345 40 0 CCABRN CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 ZINC000096041975 389043675 /nfs/dbraw/zinc/04/36/75/389043675.db2.gz IHWLBCREMOVVDV-RWMBFGLXSA-N 0 0 277.324 0.885 40 0 CCABRN NC(=O)N1CC[C@@]2(C[C@@H]2C(=O)Nc2cccnc2)C1 ZINC000096159197 389045692 /nfs/dbraw/zinc/04/56/92/389045692.db2.gz WYEHCYSTUHTJKV-ZWNOBZJWSA-N 0 0 260.297 0.811 40 0 CCABRN CC1(C(N)=O)CCN(C(=O)c2cscn2)CC1 ZINC000205698543 389130060 /nfs/dbraw/zinc/13/00/60/389130060.db2.gz BGEUEZQURXBATJ-UHFFFAOYSA-N 0 0 253.327 0.871 40 0 CCABRN CS(=O)(=O)N1CC[C@@H](Cc2nccnc2Cl)C1 ZINC000205700653 389130101 /nfs/dbraw/zinc/13/01/01/389130101.db2.gz CXOTZVVZUXXTTQ-QMMMGPOBSA-N 0 0 275.761 0.954 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218028051 389136045 /nfs/dbraw/zinc/13/60/45/389136045.db2.gz AGHDKOQXGORWCF-UMNHJUIQSA-N 0 0 269.322 0.369 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242648523 389202834 /nfs/dbraw/zinc/20/28/34/389202834.db2.gz QXZYBMOFXWTNRG-FOGDFJRCSA-N 0 0 287.312 0.366 40 0 CCABRN Cn1c(=O)[nH]c(=O)n(-c2c(Cl)cccc2Cl)c1=O ZINC000255187076 389268573 /nfs/dbraw/zinc/26/85/73/389268573.db2.gz BDRDTYBZXMLTSV-UHFFFAOYSA-N 0 0 288.090 0.944 40 0 CCABRN CCOC(=O)C(CCC(C)=O)(NC(C)=O)C(=O)OCC ZINC000248341408 389244466 /nfs/dbraw/zinc/24/44/66/389244466.db2.gz YVWRXPVRQYQNRG-UHFFFAOYSA-N 0 0 287.312 0.357 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NCc1ccccc1C ZINC000408707939 389374876 /nfs/dbraw/zinc/37/48/76/389374876.db2.gz TUEQAEUAOJPNJS-GFCCVEGCSA-N 0 0 264.325 0.498 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)N[C@@H](CC)CO)cc1 ZINC000408708328 389376048 /nfs/dbraw/zinc/37/60/48/389376048.db2.gz XRKQJNQDNUSIRV-LBPRGKRZSA-N 0 0 294.351 0.589 40 0 CCABRN Cc1ccccc1C(=O)N1CCC(C(=O)NCCO)CC1 ZINC000408972044 389376968 /nfs/dbraw/zinc/37/69/68/389376968.db2.gz OUPPMBMGGJNEOC-UHFFFAOYSA-N 0 0 290.363 0.956 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)CC(C)C)n1 ZINC000000557805 169667943 /nfs/dbraw/zinc/66/79/43/169667943.db2.gz IQOPXNZEQJQHBY-UHFFFAOYSA-N 0 0 256.335 0.552 40 0 CCABRN CN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000000574754 169671378 /nfs/dbraw/zinc/67/13/78/169671378.db2.gz YJMXSRRGUUFYRB-UHFFFAOYSA-N 0 0 296.348 0.226 40 0 CCABRN CN1C(=O)c2ccc(F)cc2O[C@H]2CN(C3COC3)C[C@H]21 ZINC000514288669 390466705 /nfs/dbraw/zinc/46/67/05/390466705.db2.gz QAJJNVWNTHOCLS-OCCSQVGLSA-N 0 0 292.310 0.742 40 0 biogenic,in-vitro CCABRN Cc1nc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)sc1C ZINC000575421123 390839398 /nfs/dbraw/zinc/83/93/98/390839398.db2.gz IFBDJVXPRTYPGR-SFYZADRCSA-N 0 0 287.366 0.455 40 0 CCABRN C[C@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@H](C)O1 ZINC000072397382 134987943 /nfs/dbraw/zinc/98/79/43/134987943.db2.gz QZGYJJNJDSSZEK-STQMWFEESA-N 0 0 292.383 0.922 40 0 CCABRN O=c1oc2ccccc2n1[C@@H]1CCS(=O)(=O)C1 ZINC000217357162 296534799 /nfs/dbraw/zinc/53/47/99/296534799.db2.gz WVFXSMWGIBYRAJ-MRVPVSSYSA-N 0 0 253.279 0.954 40 0 CCABRN C[C@H]1CN2C(=O)[C@]1(c1ccccc1)C(=O)NC2=S ZINC000006481400 397371928 /nfs/dbraw/zinc/37/19/28/397371928.db2.gz ACMNNIWXLNGAFV-ISVAXAHUSA-N 0 0 260.318 0.817 40 0 CCABRN CN(C)S(=O)(=O)N1CCCC[C@H]1c1cnccn1 ZINC000205672511 397431170 /nfs/dbraw/zinc/43/11/70/397431170.db2.gz OJSCHDFHERLMKQ-NSHDSACASA-N 0 0 270.358 0.810 40 0 CCABRN CCOC(=O)[C@@H]1OCCN(C(=O)OC(C)(C)C)CC1=O ZINC000102135923 285889907 /nfs/dbraw/zinc/88/99/07/285889907.db2.gz KPLRWEADFOJTOD-SNVBAGLBSA-N 0 0 287.312 0.755 40 0 CCABRN COC(=O)[C@@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O ZINC000001707402 169746478 /nfs/dbraw/zinc/74/64/78/169746478.db2.gz TXEPVYJMEIDYQB-SNVBAGLBSA-N 0 0 290.275 0.090 40 0 CCABRN COc1ccc([C@]2(C(OC)OC)NC(=O)N(C)C2=O)cc1 ZINC000002044113 169771829 /nfs/dbraw/zinc/77/18/29/169771829.db2.gz DTDSZZOZTDQJAN-AWEZNQCLSA-N 0 0 294.307 0.691 40 0 CCABRN CS(=O)(=O)Nc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1 ZINC000004647362 169993210 /nfs/dbraw/zinc/99/32/10/169993210.db2.gz JCDAIQZEQLVVRT-VIFPVBQESA-N 0 0 258.299 0.013 40 0 CCABRN COc1ccc(OC)c(/C=c2\sc3n(c2=O)CCN=3)c1 ZINC000004677251 169997566 /nfs/dbraw/zinc/99/75/66/169997566.db2.gz CGMDRQAHMGXQDJ-WQLSENKSSA-N 0 0 290.344 0.389 40 0 CCABRN CCSC(C[C@H](O)[C@@H](O)[C@H](O)CO)SCC ZINC000004758367 170012814 /nfs/dbraw/zinc/01/28/14/170012814.db2.gz VDHMMJYSSOXQQM-QXFUBDJGSA-N 0 0 270.416 0.284 40 0 CCABRN CCn1c(CCNC(=O)[C@H]2CCCO2)nnc1SC ZINC000005001779 170053344 /nfs/dbraw/zinc/05/33/44/170053344.db2.gz NCIKJWKLHYBREH-SECBINFHSA-N 0 0 284.385 0.858 40 0 CCABRN O=C1[C@@H]2[C@@H](C(=O)N1[C@@H]1CCC(=O)NC1=O)C1CCC2CC1 ZINC000005368434 170090246 /nfs/dbraw/zinc/09/02/46/170090246.db2.gz LEPROQKAMGEMHO-JIVCOYSDSA-N 0 0 290.319 0.213 40 0 CCABRN CC(C)Cc1c(N)[nH]c(NCCC[C@H]([NH3+])C(=O)[O-])nc1=O ZINC000005423802 170097860 /nfs/dbraw/zinc/09/78/60/170097860.db2.gz BVEJPIWWMOWUNG-VIFPVBQESA-N 0 0 297.359 0.155 40 0 CCABRN COC(=O)c1nn(CC(=O)N(C)C)c(=O)c2ccccc21 ZINC000005508857 170105592 /nfs/dbraw/zinc/10/55/92/170105592.db2.gz VQEUPMGZECMWCX-UHFFFAOYSA-N 0 0 289.291 0.271 40 0 CCABRN CCS[C@H]1[C@@H](CO)O[C@H](n2cnc3cncnc32)[C@@H]1O ZINC000005743130 170136141 /nfs/dbraw/zinc/13/61/41/170136141.db2.gz LPTIJKYPZLHPJZ-SVDPJWKOSA-N 0 0 296.352 0.199 40 0 CCABRN CN1C=Nc2c(ncn2[C@H]2CC[C@@H](CO)O2)[C@@H]1O ZINC000005883815 170150146 /nfs/dbraw/zinc/15/01/46/170150146.db2.gz YWTQNDFEJJIOOG-RNSXUZJQSA-N 0 0 252.274 0.149 40 0 CCABRN NC(=O)CSC1=N[C@H]2C=Cc3nsnc3[C@H]2N1 ZINC000006613366 170218786 /nfs/dbraw/zinc/21/87/86/170218786.db2.gz VUWFSIGZWLMWLZ-FFWSUHOLSA-N 0 0 267.339 0.152 40 0 CCABRN COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C ZINC000007653765 170295815 /nfs/dbraw/zinc/29/58/15/170295815.db2.gz WDTYNQTYOXMYFL-UHFFFAOYSA-N 0 0 299.348 0.803 40 0 CCABRN NC(=O)CNS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000008058052 170316762 /nfs/dbraw/zinc/31/67/62/170316762.db2.gz IGVQJHWVFOQBHE-UHFFFAOYSA-N 0 0 283.136 0.757 40 0 CCABRN CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 ZINC000008476111 170337282 /nfs/dbraw/zinc/33/72/82/170337282.db2.gz CTBLWPAFRSIMRU-UHFFFAOYSA-N 0 0 298.364 0.839 40 0 CCABRN CCOC(=O)/C=C(\CC(=O)OCC)C(=O)OCC ZINC000008580025 170341919 /nfs/dbraw/zinc/34/19/19/170341919.db2.gz IDDWGDKSBYYEPL-VQHVLOKHSA-N 0 0 258.270 0.992 40 0 CCABRN COCCNC(=S)c1ccc(OCC(N)=O)c(OC)c1 ZINC000009188154 170365317 /nfs/dbraw/zinc/36/53/17/170365317.db2.gz VMPJKIGATZURIG-UHFFFAOYSA-N 0 0 298.364 0.471 40 0 CCABRN Cc1cc(C)n2ncc(C(=O)N[C@H](C)Cn3cncn3)c2n1 ZINC000019116556 170752706 /nfs/dbraw/zinc/75/27/06/170752706.db2.gz IOOOXEYYRDSNEX-SNVBAGLBSA-N 0 0 299.338 0.756 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(OC)nc1 ZINC000019745999 170851837 /nfs/dbraw/zinc/85/18/37/170851837.db2.gz NGACUDQKZNDOAG-CQSZACIVSA-N 0 0 277.324 0.831 40 0 CCABRN Cn1ccs/c1=N\C(=O)c1ccccc1OCC(N)=O ZINC000021742227 171321257 /nfs/dbraw/zinc/32/12/57/171321257.db2.gz NXJLHIAQMYSBEF-SQFISAMPSA-N 0 0 291.332 0.692 40 0 CCABRN C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCC1 ZINC000033685184 171817952 /nfs/dbraw/zinc/81/79/52/171817952.db2.gz SCGQYIDMRCSMNO-NSHDSACASA-N 0 0 282.365 0.976 40 0 CCABRN COCCNC(=O)COC(=O)c1cc2occc2n1C ZINC000035315772 172122567 /nfs/dbraw/zinc/12/25/67/172122567.db2.gz SSEPVQSCUBCABY-UHFFFAOYSA-N 0 0 280.280 0.691 40 0 CCABRN COc1ccc(Br)cc1S(=O)(=O)NN ZINC000035431089 172199807 /nfs/dbraw/zinc/19/98/07/172199807.db2.gz HLIMZGRIEYXXCH-UHFFFAOYSA-N 0 0 281.131 0.610 40 0 CCABRN Nc1cccc(CS(=O)(=O)N2CCOCC2)c1 ZINC000037052858 172920777 /nfs/dbraw/zinc/92/07/77/172920777.db2.gz AHWNPMPPDIHZJK-UHFFFAOYSA-N 0 0 256.327 0.431 40 0 CCABRN O=C(C[C@@H]1Cn2ncnc2NC1=O)Nc1ccccn1 ZINC000040386623 174252012 /nfs/dbraw/zinc/25/20/12/174252012.db2.gz YSEXSSMXMLNECX-MRVPVSSYSA-N 0 0 272.268 0.270 40 0 CCABRN COC(=O)c1cncc([C@H]2C[C@H](O)C(=O)N2C)c1 ZINC000044136373 175145941 /nfs/dbraw/zinc/14/59/41/175145941.db2.gz DNFIWDMDMFAVNN-ZJUUUORDSA-N 0 0 250.254 0.132 40 0 in-vitro CCABRN Cn1ccc(C(=O)N2CCC[C@@H](c3cc(CO)n[nH]3)C2)n1 ZINC000072364221 176378863 /nfs/dbraw/zinc/37/88/63/176378863.db2.gz YEEAKHWCSDMVOH-SNVBAGLBSA-N 0 0 289.339 0.655 40 0 CCABRN O=C([C@@H]1CCCN(C(=O)c2cncnc2)C1)N1CCCC1 ZINC000072368332 176383093 /nfs/dbraw/zinc/38/30/93/176383093.db2.gz FFGBJASQKHMLEX-GFCCVEGCSA-N 0 0 288.351 0.951 40 0 CCABRN C[C@@]1(C(N)=O)CCCN(C(=O)c2cncs2)C1 ZINC000072368397 176383106 /nfs/dbraw/zinc/38/31/06/176383106.db2.gz FLSZRWCZWFEFEM-LLVKDONJSA-N 0 0 253.327 0.871 40 0 CCABRN CC(=O)N1CCCC[C@@H]1c1ncc(C(N)=O)c(C)n1 ZINC000072370062 176384049 /nfs/dbraw/zinc/38/40/49/176384049.db2.gz TXYIKFGMPUGAJY-LLVKDONJSA-N 0 0 262.313 0.957 40 0 CCABRN CN(C)C(=O)[C@@H]1CCN(C(=O)c2cscn2)C1 ZINC000072371810 176384193 /nfs/dbraw/zinc/38/41/93/176384193.db2.gz WTUXUVHMJZIUPZ-MRVPVSSYSA-N 0 0 253.327 0.693 40 0 CCABRN CC(C)c1nc2ccccc2c2nn(CC(N)=O)c(=O)n21 ZINC000072373640 176384725 /nfs/dbraw/zinc/38/47/25/176384725.db2.gz FDVVAZHOWZLVBW-UHFFFAOYSA-N 0 0 285.307 0.653 40 0 CCABRN CN1CCO[C@@](C)(C(=O)NCCCn2cccn2)C1 ZINC000072378289 176386095 /nfs/dbraw/zinc/38/60/95/176386095.db2.gz QXGCAOHCDKLFEY-CYBMUJFWSA-N 0 0 266.345 0.110 40 0 CCABRN CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2ccccc2)CCO1 ZINC000072379494 176386400 /nfs/dbraw/zinc/38/64/00/176386400.db2.gz UYGGSJDVAHOSRE-CYBMUJFWSA-N 0 0 298.364 0.212 40 0 CCABRN CNC(=O)[C@@]1(C)CN(Cc2ccnc(C)n2)CCO1 ZINC000072379737 176386446 /nfs/dbraw/zinc/38/64/46/176386446.db2.gz KWIODSQDMKGKRW-CYBMUJFWSA-N 0 0 264.329 0.122 40 0 CCABRN CN(C)c1cc(C2CCN(C(=O)CO)CC2)ccn1 ZINC000072380882 176387261 /nfs/dbraw/zinc/38/72/61/176387261.db2.gz CFWLUGYZIFZPSI-UHFFFAOYSA-N 0 0 263.341 0.846 40 0 CCABRN CC(=O)N1CCO[C@@H](c2nccc(N(C)C)n2)C1 ZINC000072382326 176388003 /nfs/dbraw/zinc/38/80/03/176388003.db2.gz SCIXNMRJRXIIOH-SNVBAGLBSA-N 0 0 250.302 0.462 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(N3CC[C@@H](O)C3)n2)C1 ZINC000072386885 176392029 /nfs/dbraw/zinc/39/20/29/176392029.db2.gz BVDMGUWQXWYMMQ-GFCCVEGCSA-N 0 0 276.340 0.302 40 0 CCABRN CC(C)NC(=O)Cn1ncn2c3ccoc3cc2c1=O ZINC000072397693 176395731 /nfs/dbraw/zinc/39/57/31/176395731.db2.gz QCWGFCMBTMFKPG-UHFFFAOYSA-N 0 0 274.280 0.767 40 0 CCABRN CN1C(=O)CO[C@@H]2CCN(C(=O)CC3CC3)C[C@@H]21 ZINC000257340533 289815342 /nfs/dbraw/zinc/81/53/42/289815342.db2.gz ZGPDEQIVCXNXDP-WDEREUQCSA-N 0 0 252.314 0.245 40 0 CCABRN Cc1nc(-c2cnc(N3CCOCC3)nc2C)cc(=O)[nH]1 ZINC000022607761 544418662 /nfs/dbraw/zinc/41/86/62/544418662.db2.gz KUJMMRPHOBUKBP-UHFFFAOYSA-N 0 0 287.323 0.680 40 0 CCABRN CN1c2ccccc2C2(CCN(S(C)(=O)=O)CC2)C1=O ZINC000096052504 276992396 /nfs/dbraw/zinc/99/23/96/276992396.db2.gz PKPFEGYCTZPQCI-UHFFFAOYSA-N 0 0 294.376 0.956 40 0 CCABRN CC(=O)O[C@]12C=CC(=O)N1c1ccccc1C(=O)O2 ZINC000000103755 277093972 /nfs/dbraw/zinc/09/39/72/277093972.db2.gz PEBATMLUABVPGO-ZDUSSCGKSA-N 0 0 259.217 0.977 40 0 CCABRN COCC(=O)NC[C@@H]1CN(C2CCCC2)Cc2cncn21 ZINC000247808226 277196160 /nfs/dbraw/zinc/19/61/60/277196160.db2.gz BCBIDKVSFFSCQU-CQSZACIVSA-N 0 0 292.383 0.945 40 0 CCABRN CC(=O)N1CCN[C@H](C(=O)N2CCCCCC2)C1 ZINC000257250978 278044927 /nfs/dbraw/zinc/04/49/27/278044927.db2.gz JOUVCZHKTYJQSV-LBPRGKRZSA-N 0 0 253.346 0.209 40 0 CCABRN Cn1c2[nH]c([C@H]3C[C@@H]4C=C[C@H]3C4)nc2c(=O)n(C)c1=O ZINC000017380902 279314861 /nfs/dbraw/zinc/31/48/61/279314861.db2.gz DHCFSHMXNMARAU-VGMNWLOBSA-N 0 0 272.308 0.640 40 0 CCABRN O=CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000010283800 280333147 /nfs/dbraw/zinc/33/31/47/280333147.db2.gz ZIONMXANBDLPBN-CYBMUJFWSA-N 0 0 276.292 0.127 40 0 CCABRN O=c1[nH]nc2n1-c1cc(Cl)ccc1C1=NCCN21 ZINC000012184234 280389093 /nfs/dbraw/zinc/38/90/93/280389093.db2.gz YQOSPHAADCRQSR-UHFFFAOYSA-N 0 0 261.672 0.794 40 0 CCABRN CC1(C)C[C@@H]2[C@H](C1)[C@@H](O)C1=C(C[C@]2(C)O)C(=O)O[C@H]1O ZINC000005762515 281332297 /nfs/dbraw/zinc/33/22/97/281332297.db2.gz MWDNWQAVYQDZQI-RFSYSXHLSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN CC1(C)C[C@@H]2[C@H](C1)[C@H](O)C1=C(C[C@]2(C)O)C(=O)O[C@@H]1O ZINC000253387543 281332378 /nfs/dbraw/zinc/33/23/78/281332378.db2.gz MWDNWQAVYQDZQI-NFARPYDMSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN CN(C)C(=O)[C@@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 ZINC000108536588 289002245 /nfs/dbraw/zinc/00/22/45/289002245.db2.gz WDTZBWGEAZOYQA-JQWIXIFHSA-N 0 0 274.386 0.526 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@]12CCN(S(=O)(=O)C1CC1)C2 ZINC000108528929 290581501 /nfs/dbraw/zinc/58/15/01/290581501.db2.gz KIVWPGFXSIYTQH-WCQYABFASA-N 0 0 286.397 0.717 40 0 CCABRN COC[C@H]1CC2(CO1)CCN(S(C)(=O)=O)CC2 ZINC000096105813 293190078 /nfs/dbraw/zinc/19/00/78/293190078.db2.gz RCWVESUOPFQDPM-SNVBAGLBSA-N 0 0 263.359 0.464 40 0 CCABRN CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1 ZINC000096057783 293801617 /nfs/dbraw/zinc/80/16/17/293801617.db2.gz HZCGQFVXCXACCR-HBNTYKKESA-N 0 0 261.343 0.357 40 0 CCABRN CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O ZINC000036378009 294682483 /nfs/dbraw/zinc/68/24/83/294682483.db2.gz VVSWDMJYIDBTMV-OKDXSUHISA-N 0 0 282.292 0.194 40 0 CCABRN C[C@]1(CO)C[C@@H]2[C@@H](C1)[C@@](C)(O)CC1=C(COC1=O)[C@@H]2O ZINC000006032149 300809256 /nfs/dbraw/zinc/80/92/56/300809256.db2.gz DBKIEMOKQWYZOA-SLTBLMCHSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1cnco1 ZINC000257297214 302330031 /nfs/dbraw/zinc/33/00/31/302330031.db2.gz RGIXZEYAAJOFNI-SECBINFHSA-N 0 0 262.269 0.920 40 0 CCABRN CCOC(=O)c1cc(C(N)=O)nn1CC(F)(F)F ZINC000408717772 327772700 /nfs/dbraw/zinc/77/27/00/327772700.db2.gz TUPYDQVFIMKFFV-UHFFFAOYSA-N 0 0 265.191 0.721 40 0 CCABRN O=C([O-])COc1ccccc1C[NH2+]CCN1CCOCC1 ZINC000062718520 327915298 /nfs/dbraw/zinc/91/52/98/327915298.db2.gz QXHCKVBWCUGFKB-UHFFFAOYSA-N 0 0 294.351 0.572 40 0 CCABRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O ZINC000044171126 329106223 /nfs/dbraw/zinc/10/62/23/329106223.db2.gz RUHDSMRRCLJPJM-LMLFDSFASA-N 0 0 278.232 0.107 40 0 CCABRN Cc1cccc(OC[C@@H](O)CN2CCN(CCO)CC2)c1 ZINC000022030836 524757342 /nfs/dbraw/zinc/75/73/42/524757342.db2.gz PWVHWUXFIOORMZ-HNNXBMFYSA-N 0 0 294.395 0.345 40 0 CCABRN Nc1cc(-c2ccco2)nn(CC(=O)NCC2CC2)c1=O ZINC000072398193 527440226 /nfs/dbraw/zinc/44/02/26/527440226.db2.gz FRZXVDDJURAYSN-UHFFFAOYSA-N 0 0 288.307 0.612 40 0 CCABRN Nc1cn(CCF)nc1C(=O)NC[C@@H]1CCCO1 ZINC000685936289 567104131 /nfs/dbraw/zinc/10/41/31/567104131.db2.gz ORLRFFQSNUNLRM-QMMMGPOBSA-N 0 0 256.281 0.344 40 0 CCABRN COCCCNC(=O)c1nn(CC(F)(F)F)cc1N ZINC000685936381 567104150 /nfs/dbraw/zinc/10/41/50/567104150.db2.gz UQJOPQFSXAITNY-UHFFFAOYSA-N 0 0 280.250 0.794 40 0 CCABRN COCC(=O)N1C[C@@H]2CN(C(=O)c3cscn3)C[C@H]2C1 ZINC000096053960 185075356 /nfs/dbraw/zinc/07/53/56/185075356.db2.gz SABTYSWVNMJHMB-NXEZZACHSA-N 0 0 295.364 0.320 40 0 CCABRN COCC(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1 ZINC000096055696 185075395 /nfs/dbraw/zinc/07/53/95/185075395.db2.gz DCTQMKFCDBHTRZ-QWHCGFSZSA-N 0 0 289.335 0.430 40 0 CCABRN c1ncn(Cc2cnc3n2CCN(c2ncccn2)CC3)n1 ZINC000096067916 185085543 /nfs/dbraw/zinc/08/55/43/185085543.db2.gz XFFVBAIBGZUIDE-UHFFFAOYSA-N 0 0 296.338 0.376 40 0 CCABRN Cc1cnc(C(=O)N2CC[C@@]3(C[C@@H]3C(=O)N(C)C)C2)cn1 ZINC000096075896 185090005 /nfs/dbraw/zinc/09/00/05/185090005.db2.gz FBCUMNPNXGOIRQ-IAQYHMDHSA-N 0 0 288.351 0.725 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 ZINC000096081151 185091268 /nfs/dbraw/zinc/09/12/68/185091268.db2.gz WTJWPJQYWHVKPF-NEPJUHHUSA-N 0 0 280.349 0.647 40 0 CCABRN O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1CC1CC1 ZINC000096080656 185091710 /nfs/dbraw/zinc/09/17/10/185091710.db2.gz UMCVBKWBKRFOPN-PWSUYJOCSA-N 0 0 284.381 0.279 40 0 CCABRN CS(=O)(=O)N1CCc2sc(C(=O)NC3CC3)cc21 ZINC000096087952 185094384 /nfs/dbraw/zinc/09/43/84/185094384.db2.gz VANHSEIBYDBENC-UHFFFAOYSA-N 0 0 286.378 0.962 40 0 CCABRN CCS(=O)(=O)N1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1 ZINC000096107717 185099432 /nfs/dbraw/zinc/09/94/32/185099432.db2.gz NNKMDJVFUVWRAG-OLZOCXBDSA-N 0 0 289.397 0.996 40 0 CCABRN COc1ccc(S(=O)(=O)NC[C@H]2CO2)cc1OC ZINC000095096925 349590057 /nfs/dbraw/zinc/59/00/57/349590057.db2.gz FXXCIWJYCLQXNE-QMMMGPOBSA-N 0 0 273.310 0.381 40 0 CCABRN Cc1ccc(N)c(=O)n1CC(=O)N1CCC[C@H](C)C1 ZINC000095097741 349591232 /nfs/dbraw/zinc/59/12/32/349591232.db2.gz HPMFVSFUNUNTNN-JTQLQIEISA-N 0 0 263.341 0.997 40 0 CCABRN CS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096064057 349616645 /nfs/dbraw/zinc/61/66/45/349616645.db2.gz RHWNNGWZFVNWIX-VHSXEESVSA-N 0 0 268.342 0.089 40 0 CCABRN CS(=O)(=O)N1CC[C@]2(C1)CCCN(c1ncccn1)C2 ZINC000096158286 349617874 /nfs/dbraw/zinc/61/78/74/349617874.db2.gz GBPAVNCJXIKEHE-CYBMUJFWSA-N 0 0 296.396 0.729 40 0 CCABRN COC(=O)CNC(=O)c1cc(Br)ccn1 ZINC000098175359 349654181 /nfs/dbraw/zinc/65/41/81/349654181.db2.gz AIPZGZQCVNXZAM-UHFFFAOYSA-N 0 0 273.086 0.747 40 0 CCABRN COc1ccc(OC)c(-n2ncc3c2ncn(N)c3=N)c1 ZINC000103707101 349703913 /nfs/dbraw/zinc/70/39/13/349703913.db2.gz SZWILKPMFTYHMQ-UHFFFAOYSA-N 0 0 286.295 0.432 40 0 CCABRN CN1C[C@H]2CN(C(=O)c3ccccc3)CCN2C1=O ZINC000085436080 179063224 /nfs/dbraw/zinc/06/32/24/179063224.db2.gz FQGYMOROYKSPQE-LBPRGKRZSA-N 0 0 259.309 0.878 40 0 biogenic,in-vitro CCABRN COc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)c(OC)c1 ZINC000085468678 179073908 /nfs/dbraw/zinc/07/39/08/179073908.db2.gz GWHWGJSMZMXSMC-OPQQBVKSSA-N 0 0 295.335 0.565 40 0 CCABRN O=C(NC[C@@H]1CCCO1)c1cnn2c1OCCC2 ZINC000085555317 179093208 /nfs/dbraw/zinc/09/32/08/179093208.db2.gz JYMFZRVVWYTDND-VIFPVBQESA-N 0 0 251.286 0.574 40 0 CCABRN CCOC(=O)C1=C(NN(C)c2ccccc2)C(=O)N(C)C1 ZINC000000042092 347937560 /nfs/dbraw/zinc/93/75/60/347937560.db2.gz ZNXMXTHCKMIMLB-UHFFFAOYSA-N 0 0 289.335 0.917 40 0 CCABRN CN1C(=O)[C@H]2C=CC=C[C@@H]2N=C1SCC(N)=O ZINC000000133764 347940150 /nfs/dbraw/zinc/94/01/50/347940150.db2.gz UDAVWKPKVIIHEU-YUMQZZPRSA-N 0 0 251.311 0.144 40 0 CCABRN CC(C)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000000967939 347952073 /nfs/dbraw/zinc/95/20/73/347952073.db2.gz HHRNQOGXBRYCHF-LBPRGKRZSA-N 0 0 288.369 0.795 40 0 in-man CCABRN CC(=O)Nc1ccc(-c2nnn(CC(N)=O)n2)cc1Cl ZINC000001344397 347954059 /nfs/dbraw/zinc/95/40/59/347954059.db2.gz HFHRNPNJPYTDNP-UHFFFAOYSA-N 0 0 294.702 0.437 40 0 CCABRN Cc1ccc(NC(=O)C(=O)NC[C@@H](C)O)c(C)c1 ZINC000003057434 347976460 /nfs/dbraw/zinc/97/64/60/347976460.db2.gz IQSBTIKMOSQPAT-SNVBAGLBSA-N 0 0 250.298 0.739 40 0 CCABRN CCCCN1C(=O)C(=O)[C@H](C(=O)OCC)[C@@H]1C(=O)OCC ZINC000001598678 347958135 /nfs/dbraw/zinc/95/81/35/347958135.db2.gz PZTDLNWYWRDZFH-NXEZZACHSA-N 0 0 299.323 0.309 40 0 CCABRN COc1cc(OC)cc(C(NC(C)=O)NC(C)=O)c1 ZINC000001714354 347961470 /nfs/dbraw/zinc/96/14/70/347961470.db2.gz IWYHGWRPPSYDCV-UHFFFAOYSA-N 0 0 266.297 0.975 40 0 CCABRN COC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000002559964 347969014 /nfs/dbraw/zinc/96/90/14/347969014.db2.gz ANHLFUWXEKATOI-JTQLQIEISA-N 0 0 288.344 0.825 40 0 CCABRN CCOC(=O)C[C@H](C)c1cn(C)c(=O)n(C)c1=O ZINC000003846646 347986152 /nfs/dbraw/zinc/98/61/52/347986152.db2.gz HFWVAJBJUHRHJD-QMMMGPOBSA-N 0 0 254.286 0.141 40 0 CCABRN CCO[C@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000004537910 347997274 /nfs/dbraw/zinc/99/72/74/347997274.db2.gz OSPOBRCWZOKNRC-GRYCIOLGSA-N 0 0 258.270 0.799 40 0 CCABRN CSc1nc2c(ncn2[C@@H]2C=C[C@H](O)CO2)c(N)n1 ZINC000004775798 348000291 /nfs/dbraw/zinc/00/02/91/348000291.db2.gz CFOVCFKYMLEJOM-BQBZGAKWSA-N 0 0 279.325 0.576 40 0 CCABRN CC[C@@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368562 348001172 /nfs/dbraw/zinc/00/11/72/348001172.db2.gz CEQVHQPNJCLMJH-SVSWQMSJSA-N 0 0 250.298 0.281 40 0 CCABRN COc1cccc(C(=O)OCC(=O)N2CCOCC2)c1 ZINC000008167178 348011303 /nfs/dbraw/zinc/01/13/03/348011303.db2.gz GKBBLDMBRBWFPT-UHFFFAOYSA-N 0 0 279.292 0.711 40 0 CCABRN CCOC(=O)[C@@H]1CS[C@@H](c2c(CO)cnc(C)c2O)N1 ZINC000013214945 348025459 /nfs/dbraw/zinc/02/54/59/348025459.db2.gz LHRDSMYOJHQUCW-CABZTGNLSA-N 0 0 298.364 0.855 40 0 CCABRN CCOC(=O)[C@H]1CS[C@@H](c2c(CO)cnc(C)c2O)N1 ZINC000013214967 348025772 /nfs/dbraw/zinc/02/57/72/348025772.db2.gz LHRDSMYOJHQUCW-SKDRFNHKSA-N 0 0 298.364 0.855 40 0 CCABRN COc1ccc(C(=O)N[C@@H]2CCCNC2=O)s1 ZINC000019561994 348064746 /nfs/dbraw/zinc/06/47/46/348064746.db2.gz DDDOIZONOXVQKF-SSDOTTSWSA-N 0 0 254.311 0.765 40 0 CCABRN Cn1cc(NC(=O)CN2CCC[C@@H]2Cn2cccn2)cn1 ZINC000019658864 348066734 /nfs/dbraw/zinc/06/67/34/348066734.db2.gz GOEHJNUCJXOVSA-CYBMUJFWSA-N 0 0 288.355 0.720 40 0 CCABRN CNc1ncccc1CN1CCO[C@@](C)(C(=O)N(C)C)C1 ZINC000019746900 348068973 /nfs/dbraw/zinc/06/89/73/348068973.db2.gz HRAKZGPYTPEZIY-OAHLLOKOSA-N 0 0 292.383 0.802 40 0 CCABRN O=C(c1cc[nH]n1)N1CCO[C@@H](C(=O)N2CCCCC2)C1 ZINC000019747287 348069064 /nfs/dbraw/zinc/06/90/64/348069064.db2.gz DKCLOPWDURNNKE-GFCCVEGCSA-N 0 0 292.339 0.263 40 0 CCABRN CCc1ncc(CN2CCO[C@@](C)(C(=O)N(C)C)C2)cn1 ZINC000019746894 348069320 /nfs/dbraw/zinc/06/93/20/348069320.db2.gz SZOVHNRGDHZMMQ-OAHLLOKOSA-N 0 0 292.383 0.718 40 0 CCABRN Cc1cccn2cc(C(=O)N3CC(C(N)=O)C3)nc12 ZINC000019747667 348069370 /nfs/dbraw/zinc/06/93/70/348069370.db2.gz KQVYDRRDFZUEQK-UHFFFAOYSA-N 0 0 258.281 0.200 40 0 CCABRN CC(=O)Nc1ccc(NS(=O)(=O)N2CCOCC2)cc1 ZINC000016321224 348045365 /nfs/dbraw/zinc/04/53/65/348045365.db2.gz HAJDBYADCCXBAP-UHFFFAOYSA-N 0 0 299.352 0.634 40 0 CCABRN Cc1cc(CN(C)C(=O)c2cccn3nnnc23)[nH]n1 ZINC000019117440 348057823 /nfs/dbraw/zinc/05/78/23/348057823.db2.gz MLDRUPRSIPKPOM-UHFFFAOYSA-N 0 0 271.284 0.428 40 0 CCABRN CCS(=O)(=O)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000029511356 348112110 /nfs/dbraw/zinc/11/21/10/348112110.db2.gz XMSSDVZVGXQZAI-UHFFFAOYSA-N 0 0 298.364 0.921 40 0 CCABRN O=C(CN1CCOCC1)c1ccc2[nH]c(=O)oc2c1 ZINC000031872747 348128571 /nfs/dbraw/zinc/12/85/71/348128571.db2.gz PGOSSGINMAXXBW-UHFFFAOYSA-N 0 0 262.265 0.636 40 0 CCABRN O=c1[nH]c(=O)c2c(I)cccc2[nH]1 ZINC000026894333 348095753 /nfs/dbraw/zinc/09/57/53/348095753.db2.gz JOWFYZSYJYZBRN-UHFFFAOYSA-N 0 0 288.044 0.821 40 0 CCABRN O=C([O-])COc1ccccc1CNCCC[NH2+]CCO ZINC000062718526 348669309 /nfs/dbraw/zinc/66/93/09/348669309.db2.gz BTYXWDINYQXPCH-UHFFFAOYSA-N 0 0 282.340 0.212 40 0 CCABRN COc1cc2c(cc1OC)n(CC(N)=O)ccc2=O ZINC000064873629 348705002 /nfs/dbraw/zinc/70/50/02/348705002.db2.gz UKFNLWDJVLYZLT-UHFFFAOYSA-N 0 0 262.265 0.504 40 0 CCABRN CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000068869669 348824295 /nfs/dbraw/zinc/82/42/95/348824295.db2.gz CHPWZFYIANLDCS-UHFFFAOYSA-N 0 0 268.294 0.259 40 0 CCABRN Cn1cnc2cc(C(=O)NCCN3CCOCC3)ccc21 ZINC000074705422 348999467 /nfs/dbraw/zinc/99/94/67/348999467.db2.gz FOIJWJQGKKCHCD-UHFFFAOYSA-N 0 0 288.351 0.635 40 0 CCABRN O=C(COC(=O)c1ccccn1)N1CCOCC1 ZINC000078339222 349134309 /nfs/dbraw/zinc/13/43/09/349134309.db2.gz PSDAOUZRCMGKPZ-UHFFFAOYSA-N 0 0 250.254 0.097 40 0 CCABRN CCOC(=O)N1CCN(C(=O)c2cnco2)CC1 ZINC000082313875 349298429 /nfs/dbraw/zinc/29/84/29/349298429.db2.gz KVJYYPCYYCXIAB-UHFFFAOYSA-N 0 0 253.258 0.589 40 0 CCABRN COC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1 ZINC000107204767 186162120 /nfs/dbraw/zinc/16/21/20/186162120.db2.gz AWAKQJJSZKZCRI-AVGNSLFASA-N 0 0 277.324 0.885 40 0 CCABRN Cc1ccc(CS(=O)(=O)N2CC[C@@H]3NC(=O)C[C@H]32)cc1 ZINC000107799837 186190980 /nfs/dbraw/zinc/19/09/80/186190980.db2.gz SBZUPGQACWNHHH-QWHCGFSZSA-N 0 0 294.376 0.788 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)[C@H]2C[C@H]2C)[C@@H]2CCO[C@@H]21 ZINC000108527448 186220668 /nfs/dbraw/zinc/22/06/68/186220668.db2.gz WWSAOJCFNIZPEK-ZKKRXERASA-N 0 0 252.314 0.004 40 0 CCABRN COc1ccnc(N2CCN(C(=O)c3ccon3)CC2)n1 ZINC000195391007 351912030 /nfs/dbraw/zinc/91/20/30/351912030.db2.gz OJOAUROUTBYKFS-UHFFFAOYSA-N 0 0 289.295 0.436 40 0 CCABRN CCNC(=O)c1cc(N)ccc1NCCN1CCOCC1 ZINC000225497289 352007565 /nfs/dbraw/zinc/00/75/65/352007565.db2.gz UCZVOACCCMCJGJ-UHFFFAOYSA-N 0 0 292.383 0.763 40 0 CCABRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218250719 351956244 /nfs/dbraw/zinc/95/62/44/351956244.db2.gz UVJBVJMFMUZMMX-VXGBXAGGSA-N 0 0 270.350 0.476 40 0 CCABRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218368320 351957154 /nfs/dbraw/zinc/95/71/54/351957154.db2.gz USRFBBREVMITDA-STQMWFEESA-N 0 0 284.377 0.730 40 0 CCABRN COC[C@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218536638 351960212 /nfs/dbraw/zinc/96/02/12/351960212.db2.gz ZOMIGFUFSAILRV-WOPDTQHZSA-N 0 0 273.329 0.680 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218625924 351961161 /nfs/dbraw/zinc/96/11/61/351961161.db2.gz WUCPINORLLIKAH-SCVCMEIPSA-N 0 0 287.312 0.508 40 0 CCABRN C[C@H]1[C@@H]([NH3+])C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778429 352013873 /nfs/dbraw/zinc/01/38/73/352013873.db2.gz JOLUGHJPRCCJCV-INTQDDNPSA-N 0 0 250.302 0.125 40 0 CCABRN O=S(=O)(c1ccc(F)s1)N1CCOCC1 ZINC000225386023 352002676 /nfs/dbraw/zinc/00/26/76/352002676.db2.gz HYXSPDYWIBSSQM-UHFFFAOYSA-N 0 0 251.304 0.908 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccccc1F ZINC000225962233 352018681 /nfs/dbraw/zinc/01/86/81/352018681.db2.gz ODJKIRZPEQMZIG-UHFFFAOYSA-N 0 0 289.332 0.502 40 0 CCABRN O=C([C@@H]1CN(C2CCC2)Cc2ccnn21)N1CCCO1 ZINC000247876075 352427337 /nfs/dbraw/zinc/42/73/37/352427337.db2.gz UBQGMSIPVLCSCB-ZDUSSCGKSA-N 0 0 276.340 0.956 40 0 CCABRN CN1C(=O)[C@H]2[C@@H]3CCC(=O)N3[C@@H](c3cccnc3)[C@H]2C1=O ZINC000248044056 352430165 /nfs/dbraw/zinc/43/01/65/352430165.db2.gz PAUXSHYOAIEOKW-BQUFFADESA-N 0 0 285.303 0.358 40 0 CCABRN CN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000250223970 352503604 /nfs/dbraw/zinc/50/36/04/352503604.db2.gz IVFACUHUWGVKFS-NWDGAFQWSA-N 0 0 289.784 0.930 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCCN1c1cnccn1 ZINC000257242573 352552252 /nfs/dbraw/zinc/55/22/52/352552252.db2.gz IDDWIRWLMTWBEK-SECBINFHSA-N 0 0 293.352 0.945 40 0 CCABRN Cc1nc([C@H]2CN(c3ncccn3)CCO2)cc(=O)[nH]1 ZINC000257311738 352553020 /nfs/dbraw/zinc/55/30/20/352553020.db2.gz UKUMEWHZPIZWDH-LLVKDONJSA-N 0 0 273.296 0.859 40 0 CCABRN COCC(=O)N1CC2(C1)OCC[C@@H]2COc1ccccn1 ZINC000306134839 354172814 /nfs/dbraw/zinc/17/28/14/354172814.db2.gz NZLCPFJMBQFMBB-GFCCVEGCSA-N 0 0 292.335 0.724 40 0 CCABRN Cn1nccc1C(=O)N1CC[C@]2(CCn3ccnc32)C1 ZINC000306144618 354173490 /nfs/dbraw/zinc/17/34/90/354173490.db2.gz ZKHACNVHGGQBEH-CQSZACIVSA-N 0 0 271.324 0.804 40 0 CCABRN NC(=O)[C@@]1(O)CCCN(CC(=O)NCC(F)(F)F)C1 ZINC000330364995 354326211 /nfs/dbraw/zinc/32/62/11/354326211.db2.gz BYZCWXKZVWXRCT-SECBINFHSA-N 0 0 283.250 0.027 40 0 CCABRN CCc1nc(S(=O)(=O)CC(=O)N(CC)CC)n[nH]1 ZINC000331288357 354520182 /nfs/dbraw/zinc/52/01/82/354520182.db2.gz OIPXCPUEQNBMKN-UHFFFAOYSA-N 0 0 274.346 0.009 40 0 CCABRN CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCS(=O)CC1 ZINC000408069113 357900429 /nfs/dbraw/zinc/90/04/29/357900429.db2.gz CMAUUPAQKMTGNP-ONGXEEELSA-N 0 0 274.386 0.128 40 0 CCABRN C[C@H]([NH2+]C1(CNC(=O)OC(C)(C)C)COC1)C(=O)[O-] ZINC000306145813 299267183 /nfs/dbraw/zinc/26/71/83/299267183.db2.gz RAJGYEQXWXMFSF-QMMMGPOBSA-N 0 0 274.317 0.343 40 0 CCABRN O=C(OCc1ccccc1)N1CCOS1(=O)=O ZINC000584599430 359177515 /nfs/dbraw/zinc/17/75/15/359177515.db2.gz JJRUJESEFSYUEZ-UHFFFAOYSA-N 0 0 257.267 0.900 40 0 CCABRN CN(C)C(=O)CC[C@@]1(O)CCCN(Cc2nccn2C)C1 ZINC000585276901 359258550 /nfs/dbraw/zinc/25/85/50/359258550.db2.gz SQMWXDQCZDSLNJ-HNNXBMFYSA-N 0 0 294.399 0.615 40 0 CCABRN COCCC(=O)N1Cc2ncn(C)c2C[C@H]1COC ZINC000585094887 359246801 /nfs/dbraw/zinc/24/68/01/359246801.db2.gz SDUQJSKASWTIBR-JTQLQIEISA-N 0 0 267.329 0.356 40 0 CCABRN Cc1ccc(C(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)cn1 ZINC000585279437 359259527 /nfs/dbraw/zinc/25/95/27/359259527.db2.gz MDTBNEADEPAETJ-UTUOFQBUSA-N 0 0 277.324 0.087 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)c2ccco2)Cc2ccnn21 ZINC000585111686 359250034 /nfs/dbraw/zinc/25/00/34/359250034.db2.gz FMUWQWWLEGZAPW-NSHDSACASA-N 0 0 288.307 0.809 40 0 CCABRN CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2cnn(C)c2)C1 ZINC000585275550 359256648 /nfs/dbraw/zinc/25/66/48/359256648.db2.gz GFHQPTAPOPKPGP-CQSZACIVSA-N 0 0 294.355 0.307 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1cccnc1C ZINC000585277220 359257823 /nfs/dbraw/zinc/25/78/23/359257823.db2.gz LBJKQYRXTOGUMR-OAHLLOKOSA-N 0 0 291.351 0.887 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cn(C)nc2C)[C@@H]1OC ZINC000585287724 359260818 /nfs/dbraw/zinc/26/08/18/359260818.db2.gz CIFBKSRRBVJNEU-UPJWGTAASA-N 0 0 297.355 0.229 40 0 CCABRN CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H]2CCC(=O)N2)O1 ZINC000585286303 359260865 /nfs/dbraw/zinc/26/08/65/359260865.db2.gz WHZKAEWKQYIWNY-DCAQKATOSA-N 0 0 266.341 0.824 40 0 CCABRN O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc2ccccc2n1 ZINC000585284388 359260908 /nfs/dbraw/zinc/26/09/08/359260908.db2.gz HVPZYSJXGDSYHU-MCIONIFRSA-N 0 0 288.303 0.085 40 0 CCABRN Cc1cc(F)ccc1CC(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585284575 359260999 /nfs/dbraw/zinc/26/09/99/359260999.db2.gz JYNBDTKORHJOSI-KYOSRNDESA-N 0 0 297.326 0.161 40 0 CCABRN O=C(Cn1cc(Cl)cn1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585288638 359261672 /nfs/dbraw/zinc/26/16/72/359261672.db2.gz GCCAOKIDCQASMS-ZDUSSCGKSA-N 0 0 297.742 0.887 40 0 CCABRN O=C(c1ncccn1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585288526 359261817 /nfs/dbraw/zinc/26/18/17/359261817.db2.gz CYTWMFMQMCUINZ-CYBMUJFWSA-N 0 0 261.281 0.441 40 0 CCABRN CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cscn1 ZINC000585295401 359263523 /nfs/dbraw/zinc/26/35/23/359263523.db2.gz YEMXYIUKYNCHAJ-KXNHARMFSA-N 0 0 272.370 0.066 40 0 CCABRN COC(=O)C[C@@H]1[C@@H]2C=CN(C(=O)OC)N(C(=O)OC)[C@@H]21 ZINC000004972226 283865239 /nfs/dbraw/zinc/86/52/39/283865239.db2.gz QOVODOHXPSUCCU-XKSSXDPKSA-N 0 0 284.268 0.743 40 0 CCABRN O=C([C@H]1CCCO1)N1CCc2ccc(=O)[nH]c2CC1 ZINC000096067724 296112433 /nfs/dbraw/zinc/11/24/33/296112433.db2.gz VZTOWBMDMSCAER-GFCCVEGCSA-N 0 0 262.309 0.481 40 0 CCABRN CNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 ZINC000225944591 189768292 /nfs/dbraw/zinc/76/82/92/189768292.db2.gz PVLYFTUBLBCAAJ-SNVBAGLBSA-N 0 0 274.317 0.552 40 0 CCABRN COCC(COC)NS(=O)(=O)N1CCCCCC1 ZINC000332008436 204383077 /nfs/dbraw/zinc/38/30/77/204383077.db2.gz PJVLBGHRLRRKDC-UHFFFAOYSA-N 0 0 280.390 0.358 40 0 CCABRN O=C(N1CC[C@@H](Oc2ccccn2)C1)[C@@]1(O)CCOC1 ZINC000334129943 206037919 /nfs/dbraw/zinc/03/79/19/206037919.db2.gz SRULXPDCHLAWFX-BXUZGUMPSA-N 0 0 278.308 0.213 40 0 CCABRN Cn1nc(NCc2cnn(CC(F)F)c2)cc1C(N)=O ZINC000256050170 190003012 /nfs/dbraw/zinc/00/30/12/190003012.db2.gz CZVQQFRCQXJSMV-UHFFFAOYSA-N 0 0 284.270 0.593 40 0 CCABRN O=C(COc1ccccc1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257206475 190011468 /nfs/dbraw/zinc/01/14/68/190011468.db2.gz BDQILVUBALZBKV-UMVBOHGHSA-N 0 0 279.336 0.846 40 0 CCABRN O=C(CCCn1cncn1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257211580 190012210 /nfs/dbraw/zinc/01/22/10/190012210.db2.gz BZKHNQHXWSQABT-JSGCOSHPSA-N 0 0 294.355 0.201 40 0 CCABRN Cn1ccc(C(=O)N2CCO[C@H](c3cnccn3)C2)n1 ZINC000257208645 190012298 /nfs/dbraw/zinc/01/22/98/190012298.db2.gz BMZGTJWJHFIUIF-LBPRGKRZSA-N 0 0 273.296 0.424 40 0 CCABRN O=C(CO)N1CCC2(CO[C@H](Cc3cnccn3)C2)CC1 ZINC000257209351 190012528 /nfs/dbraw/zinc/01/25/28/190012528.db2.gz BQBHHCUOEYZDRH-CYBMUJFWSA-N 0 0 291.351 0.409 40 0 CCABRN Cc1ncc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)c(C)n1 ZINC000257208963 190012534 /nfs/dbraw/zinc/01/25/34/190012534.db2.gz BOHMOLRLVRIGDG-ZFWWWQNUSA-N 0 0 291.351 0.849 40 0 CCABRN O=C(CCc1ccccc1F)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257225952 190015624 /nfs/dbraw/zinc/01/56/24/190015624.db2.gz FIONMIRJXWJMKG-YRGRVCCFSA-N 0 0 267.300 0.759 40 0 CCABRN CC(C)C(=O)N1CCC[C@]1(C(N)=O)c1cnccn1 ZINC000257224528 190015793 /nfs/dbraw/zinc/01/57/93/190015793.db2.gz FCECITXTTCBZEK-CYBMUJFWSA-N 0 0 262.313 0.436 40 0 CCABRN O=C(c1ncccn1)N1CCO[C@H](CCc2ccncn2)C1 ZINC000257235776 190016820 /nfs/dbraw/zinc/01/68/20/190016820.db2.gz GZJUPRMMGCTOBM-CYBMUJFWSA-N 0 0 299.334 0.740 40 0 CCABRN CN(C)C(=O)[C@H]1CCCCN1C(=O)c1ccn(C)n1 ZINC000257237312 190017801 /nfs/dbraw/zinc/01/78/01/190017801.db2.gz HFXWPMMTOCRKLS-LLVKDONJSA-N 0 0 264.329 0.503 40 0 CCABRN O=C(CN1CCOC[C@H]1c1cc[nH]n1)N1CCCC1 ZINC000257237150 190018120 /nfs/dbraw/zinc/01/81/20/190018120.db2.gz HFIQXCLWLRTTLI-LBPRGKRZSA-N 0 0 264.329 0.405 40 0 CCABRN CCc1nccn1CC(=O)N[C@@H]1CCCC[C@@H](OC)[C@@H]1O ZINC000257240918 190018261 /nfs/dbraw/zinc/01/82/61/190018261.db2.gz HVTBJQNFMJNURF-LALPHHSUSA-N 0 0 295.383 0.880 40 0 CCABRN O=C(CC1(O)CCCCC1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257267723 190023582 /nfs/dbraw/zinc/02/35/82/190023582.db2.gz MINNTCQJKPFHKY-YRGRVCCFSA-N 0 0 285.384 0.852 40 0 CCABRN Cc1cc(C(=O)N2CC[C@H](c3cc[nH]n3)C2)[nH]c(=O)n1 ZINC000257284542 190026030 /nfs/dbraw/zinc/02/60/30/190026030.db2.gz PDBZHVTUSWQQIJ-VIFPVBQESA-N 0 0 273.296 0.843 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)COc2ccc(F)cc2)[C@H]1O ZINC000257282308 190026331 /nfs/dbraw/zinc/02/63/31/190026331.db2.gz OTGBAWALBFYZAV-YRGRVCCFSA-N 0 0 283.299 0.859 40 0 CCABRN O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1cccc2c1OCCO2 ZINC000257283735 190026627 /nfs/dbraw/zinc/02/66/27/190026627.db2.gz OZRJSCVJSUPPMA-NQBHXWOUSA-N 0 0 293.319 0.462 40 0 CCABRN Cc1ocnc1C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257288683 190026756 /nfs/dbraw/zinc/02/67/56/190026756.db2.gz PVDSXEJKDIABRH-CKYFFXLPSA-N 0 0 276.296 0.674 40 0 CCABRN COc1ccccc1CN1CCN(C(C)=O)C[C@@H]1C(N)=O ZINC000257284874 190027244 /nfs/dbraw/zinc/02/72/44/190027244.db2.gz PERRSLDEMYZSBD-CYBMUJFWSA-N 0 0 291.351 0.213 40 0 CCABRN CC(=O)N1CCN(S(C)(=O)=O)[C@@H](c2ccccc2)C1 ZINC000257274112 190024795 /nfs/dbraw/zinc/02/47/95/190024795.db2.gz NJQBFFDFHZEZCW-CYBMUJFWSA-N 0 0 282.365 0.851 40 0 CCABRN CCCc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)no1 ZINC000257296885 190028666 /nfs/dbraw/zinc/02/86/66/190028666.db2.gz REUXGDUKWZBBRR-CYBMUJFWSA-N 0 0 281.312 0.344 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2n[nH]c3c2CCCC3)[C@H]1O ZINC000257303625 190030250 /nfs/dbraw/zinc/03/02/50/190030250.db2.gz SHYYSUIMMGKQSJ-YRGRVCCFSA-N 0 0 293.367 0.947 40 0 CCABRN O=C(CN1CCOC[C@H]1c1cc[nH]n1)N1CCCCC1 ZINC000257303298 190030584 /nfs/dbraw/zinc/03/05/84/190030584.db2.gz SGQMSLLILDFCPU-ZDUSSCGKSA-N 0 0 278.356 0.796 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@H]1c1ccncn1 ZINC000257315542 190032636 /nfs/dbraw/zinc/03/26/36/190032636.db2.gz VBWUMPUPYSFMMB-NSHDSACASA-N 0 0 279.325 0.726 40 0 CCABRN CC(=O)N1CCC[C@H](Cc2cc(C(N)=O)nc(C)n2)C1 ZINC000257315451 190033031 /nfs/dbraw/zinc/03/30/31/190033031.db2.gz VBKJBXVXTCOWJQ-LLVKDONJSA-N 0 0 276.340 0.685 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CC(Cc3nccs3)C2)c1 ZINC000257331741 190035594 /nfs/dbraw/zinc/03/55/94/190035594.db2.gz XUBFHZIDFXVCTO-UHFFFAOYSA-N 0 0 298.393 0.740 40 0 CCABRN COCCN1C(=O)CO[C@H]2CN(Cc3ccncc3)C[C@H]21 ZINC000067897294 285004966 /nfs/dbraw/zinc/00/49/66/285004966.db2.gz VWGSAUKGNPVFPQ-KGLIPLIRSA-N 0 0 291.351 0.140 40 0 biogenic,in-vitro CCABRN COCCN1CC[C@]2(CN(c3ncccn3)C[C@H]2C)C1=O ZINC000096201658 256820924 /nfs/dbraw/zinc/82/09/24/256820924.db2.gz CNSJKYGQWBIFGB-IUODEOHRSA-N 0 0 290.367 0.798 40 0 CCABRN CC(C)NC(=O)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096182473 256814720 /nfs/dbraw/zinc/81/47/20/256814720.db2.gz SGAKIGUXVPGYIG-TXEJJXNPSA-N 0 0 275.356 0.963 40 0 CCABRN COCC(=O)N1CCn2cc(CN3CCCCC3)nc2C1 ZINC000096197276 256818923 /nfs/dbraw/zinc/81/89/23/256818923.db2.gz NALOQUGRZPTFLL-UHFFFAOYSA-N 0 0 292.383 0.858 40 0 CCABRN CC(=O)N1CC[C@]2(C1)COCc1c(C)nc(N(C)C)nc12 ZINC000096244453 256830918 /nfs/dbraw/zinc/83/09/18/256830918.db2.gz AOJQLIAEHBAYQR-HNNXBMFYSA-N 0 0 290.367 0.871 40 0 CCABRN CC(C)OC(=O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000001732692 388754318 /nfs/dbraw/zinc/75/43/18/388754318.db2.gz XQVOJAFDOVVRBG-SPJNRGJMSA-N 0 0 253.254 0.694 40 0 CCABRN CC(=O)CC(=O)OCCCCOC(=O)CC(C)=O ZINC000002149434 388755374 /nfs/dbraw/zinc/75/53/74/388755374.db2.gz IHSFHIUGYHMYNR-UHFFFAOYSA-N 0 0 258.270 0.811 40 0 CCABRN COCC(=O)NCc1ccccc1CN1CCOCC1 ZINC000024378649 388807339 /nfs/dbraw/zinc/80/73/39/388807339.db2.gz HQZXDKYGXVJZIU-UHFFFAOYSA-N 0 0 278.352 0.781 40 0 CCABRN CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1C ZINC000004811595 388760576 /nfs/dbraw/zinc/76/05/76/388760576.db2.gz OCWRIZLQAKGMPN-AGSIJNCFSA-N 0 0 286.324 0.705 40 0 CCABRN C[C@@]1([NH2+]CCCCCC(=O)[O-])CCS(=O)(=O)C1 ZINC000005677695 388763418 /nfs/dbraw/zinc/76/34/18/388763418.db2.gz VIWPJRHTEBAJMD-LLVKDONJSA-N 0 0 263.359 0.798 40 0 CCABRN CCOC(=O)C(Sc1nc[nH]n1)C(=O)OCC ZINC000005716586 388763823 /nfs/dbraw/zinc/76/38/23/388763823.db2.gz AXWGJFPXEZJZKP-UHFFFAOYSA-N 0 0 259.287 0.392 40 0 CCABRN C[C@@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]n1 ZINC000012183200 388779857 /nfs/dbraw/zinc/77/98/57/388779857.db2.gz KVROJRYMKLIZCR-VIFPVBQESA-N 0 0 298.306 0.333 40 0 CCABRN O=C1[C@H]2[C@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000043753746 388869862 /nfs/dbraw/zinc/86/98/62/388869862.db2.gz HBXBVPGYGGGNQS-FRTGSEIKSA-N 0 0 273.288 0.164 40 0 CCABRN C[NH+](C)[C@@](C(=O)[O-])(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000072210156 388959472 /nfs/dbraw/zinc/95/94/72/388959472.db2.gz CMDOSJWACNQRCU-JSGCOSHPSA-N 0 0 297.376 0.963 40 0 CCABRN NC(=O)c1ccn(Cn2cc(Br)cn2)n1 ZINC000062701432 388938910 /nfs/dbraw/zinc/93/89/10/388938910.db2.gz PGAFIDWPROQJDM-UHFFFAOYSA-N 0 0 270.090 0.447 40 0 CCABRN NC(=O)[C@@H](NCCO)c1ccc(Br)cc1 ZINC000070453691 388955453 /nfs/dbraw/zinc/95/54/53/388955453.db2.gz FNKMASUJKUVOHN-VIFPVBQESA-N 0 0 273.130 0.557 40 0 CCABRN COc1ccc([C@@H]2N[C@@H](C(=O)[O-])C[C@H]3[NH+]=CN[C@H]32)cc1 ZINC000070503690 388955998 /nfs/dbraw/zinc/95/59/98/388955998.db2.gz DDBKZVFOZINLEB-FVCCEPFGSA-N 0 0 275.308 0.552 40 0 CCABRN CC(C)(C)OC(=O)N1CCn2c(CO)nnc2C1 ZINC000075844688 388985317 /nfs/dbraw/zinc/98/53/17/388985317.db2.gz WYGKZFVCCHAULD-UHFFFAOYSA-N 0 0 254.290 0.521 40 0 CCABRN CN1C[C@@H](c2nnc[nH]2)c2cc(C(=O)NCCO)ccc21 ZINC000096156330 389046321 /nfs/dbraw/zinc/04/63/21/389046321.db2.gz VMCINJVJIOBIGM-LLVKDONJSA-N 0 0 287.323 0.109 40 0 CCABRN CC(C)N1CCc2n[nH]c(C(=O)N3CCOCC3)c2C1 ZINC000096187400 389047885 /nfs/dbraw/zinc/04/78/85/389047885.db2.gz NOYPXDOQGSWLRI-UHFFFAOYSA-N 0 0 278.356 0.649 40 0 CCABRN COC[C@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 ZINC000096198229 389050453 /nfs/dbraw/zinc/05/04/53/389050453.db2.gz SZZYKJUKQLBGFL-SNVBAGLBSA-N 0 0 285.369 0.458 40 0 CCABRN CN1CC2(CCN(C(=O)c3ccno3)CC2)OCC1=O ZINC000096201345 389051511 /nfs/dbraw/zinc/05/15/11/389051511.db2.gz KWLXDMGIKBFIFA-UHFFFAOYSA-N 0 0 279.296 0.138 40 0 CCABRN CC(=O)N1CCOC[C@]2(CN(Cc3ccoc3)CCO2)C1 ZINC000096229520 389053860 /nfs/dbraw/zinc/05/38/60/389053860.db2.gz MUXXLWIOKIENJD-HNNXBMFYSA-N 0 0 294.351 0.729 40 0 CCABRN Cn1ccnc1CN1C[C@@H]2C(=O)N(CC3CC3)C[C@@H]2C1 ZINC000096245034 389056564 /nfs/dbraw/zinc/05/65/64/389056564.db2.gz JCPIMEFROBSKIH-STQMWFEESA-N 0 0 274.368 0.720 40 0 CCABRN O=C([C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2)N1CCCC1 ZINC000096253170 389056775 /nfs/dbraw/zinc/05/67/75/389056775.db2.gz XGEYDMBJTBPMRA-FRRDWIJNSA-N 0 0 288.351 0.693 40 0 CCABRN O=C(CCO)N1Cc2nc(C(=O)NC3CCCC3)oc2C1 ZINC000096254381 389057146 /nfs/dbraw/zinc/05/71/46/389057146.db2.gz YTNNBONZCFSBGF-UHFFFAOYSA-N 0 0 293.323 0.572 40 0 CCABRN CCOc1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 ZINC000096255627 389057655 /nfs/dbraw/zinc/05/76/55/389057655.db2.gz CFRLRRBZUDXKLT-CYBMUJFWSA-N 0 0 291.351 0.982 40 0 CCABRN CNCc1noc(-c2ccc(OC)nc2OC)n1 ZINC000096511472 389062747 /nfs/dbraw/zinc/06/27/47/389062747.db2.gz MZYSBWGXTXRJLK-UHFFFAOYSA-N 0 0 250.258 0.868 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(F)c1 ZINC000096522005 389064129 /nfs/dbraw/zinc/06/41/29/389064129.db2.gz NRMQEDGOPZKMQH-MNOVXSKESA-N 0 0 262.302 0.655 40 0 CCABRN CC(C)(C)[C@@]1(CS(C)(=O)=O)OC[C@H](CO)O1 ZINC000096531747 389065520 /nfs/dbraw/zinc/06/55/20/389065520.db2.gz ORRIVGVNVWHZTP-WPRPVWTQSA-N 0 0 252.332 0.181 40 0 CCABRN CC(=O)C(C(=O)NC[C@H]1CCCO1)=C1NCCN1 ZINC000103593955 389078436 /nfs/dbraw/zinc/07/84/36/389078436.db2.gz VIILOWJLOGETEW-URLRMUCDSA-N 0 0 253.302 0.115 40 0 CCABRN CN1C(=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]2C1=O ZINC000104218397 389080950 /nfs/dbraw/zinc/08/09/50/389080950.db2.gz WJVJWKWNMFUIGX-CMPLNLGQSA-N 0 0 286.287 0.177 40 0 CCABRN Cc1oncc1C(=O)N[C@H]1CCc2c(ccc(=O)n2C)C1 ZINC000096086839 389045200 /nfs/dbraw/zinc/04/52/00/389045200.db2.gz BZJNZICVBIPIHD-NSHDSACASA-N 0 0 287.319 0.969 40 0 CCABRN Cc1nnsc1CNC(=O)[C@@]1(C)CN(C)CCO1 ZINC000205682757 389130149 /nfs/dbraw/zinc/13/01/49/389130149.db2.gz MVWONOXFINXFHV-LLVKDONJSA-N 0 0 270.358 0.183 40 0 CCABRN [NH3+]C[C@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218000178 389135694 /nfs/dbraw/zinc/13/56/94/389135694.db2.gz AHZUOEZKXVJPIY-MWLCHTKSSA-N 0 0 289.740 0.916 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)Cn1ccnc1C ZINC000257289984 389269657 /nfs/dbraw/zinc/26/96/57/389269657.db2.gz QAZYNXJXIVZGNE-GFCCVEGCSA-N 0 0 289.339 0.823 40 0 CCABRN CCN(CC)C(=O)CN1CCC[N@@H+]([C@@H](C)C(=O)[O-])CC1 ZINC000262153011 389282331 /nfs/dbraw/zinc/28/23/31/389282331.db2.gz ABTQTMIPVKHVBZ-LBPRGKRZSA-N 0 0 285.388 0.336 40 0 CCABRN COc1cc2nc(NN)n(CCCO)c(=O)c2cc1OC ZINC000408712815 389375902 /nfs/dbraw/zinc/37/59/02/389375902.db2.gz UCCXOCXSJUSMOP-UHFFFAOYSA-N 0 0 294.311 0.082 40 0 CCABRN COCCNC(=O)C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000408729349 389376138 /nfs/dbraw/zinc/37/61/38/389376138.db2.gz DQTRXBZBRMNTMX-LBPRGKRZSA-N 0 0 280.324 0.382 40 0 CCABRN CC(C)Cn1ncc(S(N)(=O)=O)c1Br ZINC000408717865 389376310 /nfs/dbraw/zinc/37/63/10/389376310.db2.gz YHHKUHZCIVMQPD-UHFFFAOYSA-N 0 0 282.163 0.949 40 0 CCABRN CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OCC(C)C ZINC000409002085 389377133 /nfs/dbraw/zinc/37/71/33/389377133.db2.gz MAKQTBMKANQLRU-VHSXEESVSA-N 0 0 287.360 0.527 40 0 CCABRN CCN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575421496 390839729 /nfs/dbraw/zinc/83/97/29/390839729.db2.gz QTUWFFYXNMDKJI-STQMWFEESA-N 0 0 287.356 0.806 40 0 CCABRN O=S(=O)(NO)c1ccc(I)cc1 ZINC000005570003 296459879 /nfs/dbraw/zinc/45/98/79/296459879.db2.gz YNOGLIGOUAHYJD-UHFFFAOYSA-N 0 0 299.089 0.959 40 0 CCABRN O=CN(Cc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000217390857 130760532 /nfs/dbraw/zinc/76/05/32/130760532.db2.gz MDMKWICWDAOTDI-JTQLQIEISA-N 0 0 293.348 0.708 40 0 CCABRN NC(=O)CN1CCO[C@@H](COc2ccc(Cl)cc2)C1 ZINC000217485401 130760940 /nfs/dbraw/zinc/76/09/40/130760940.db2.gz PGUKUQOJEJYKMC-GFCCVEGCSA-N 0 0 284.743 0.905 40 0 CCABRN Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1 ZINC000003911287 292128723 /nfs/dbraw/zinc/12/87/23/292128723.db2.gz PKBOQYMJBKCFPT-LMOYCYGVSA-N 0 0 285.299 0.800 40 0 CCABRN CCO[C@@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@H]1OC ZINC000004933647 286421420 /nfs/dbraw/zinc/42/14/20/286421420.db2.gz ZSHAELXJHFHWNR-XBJGVBRDSA-N 0 0 278.326 0.551 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C1(CO)CO ZINC000218354284 286629036 /nfs/dbraw/zinc/62/90/36/286629036.db2.gz ZZFZFVLYVJDSGY-WDEREUQCSA-N 0 0 290.768 0.821 40 0 CCABRN CCCNC(=O)CS(=O)(=O)c1ccc(N)cc1 ZINC000001726546 169751273 /nfs/dbraw/zinc/75/12/73/169751273.db2.gz UAIJJDPBZVLWIR-UHFFFAOYSA-N 0 0 256.327 0.569 40 0 CCABRN NC(=O)[C@@H](CCO)NC(=O)OCc1ccccc1 ZINC000002030684 169769792 /nfs/dbraw/zinc/76/97/92/169769792.db2.gz VUNCLISBKZSKFD-SNVBAGLBSA-N 0 0 252.270 0.149 40 0 CCABRN COCCCNC(=O)c1nn(C)c(=O)c2ccccc21 ZINC000004753985 170011695 /nfs/dbraw/zinc/01/16/95/170011695.db2.gz QXGMMYZPXKMOJT-UHFFFAOYSA-N 0 0 275.308 0.700 40 0 CCABRN O[C@@H]1CO[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000004831504 170025720 /nfs/dbraw/zinc/02/57/20/170025720.db2.gz KRNWQNYQBBRLMC-SYLRKERUSA-N 0 0 252.266 0.221 40 0 in-vitro CCABRN C[C@H]1CC[C@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 ZINC000005082354 170064835 /nfs/dbraw/zinc/06/48/35/170064835.db2.gz LREJCOUCRDOELB-ZDDJMSTPSA-N 0 0 269.341 0.587 40 0 CCABRN Cc1ccc(NC(=O)C(=O)NCCCO)cc1F ZINC000005251193 170079823 /nfs/dbraw/zinc/07/98/23/170079823.db2.gz NXQVQDJVYAPEKN-UHFFFAOYSA-N 0 0 254.261 0.571 40 0 CCABRN C[C@H](O)C[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-] ZINC000005257879 170080451 /nfs/dbraw/zinc/08/04/51/170080451.db2.gz PRQGGXQGNROMAO-KWQFWETISA-N 0 0 282.296 0.144 40 0 CCABRN O[C@@H]1OC[C@H](COc2ccc(Cl)cc2)O[C@H]1O ZINC000005568027 170114635 /nfs/dbraw/zinc/11/46/35/170114635.db2.gz LSPAYTALJNMWKD-HBNTYKKESA-N 0 0 260.673 0.771 40 0 CCABRN O=C(CSc1ncnc2ccccc21)NCCO ZINC000005604885 170118972 /nfs/dbraw/zinc/11/89/72/170118972.db2.gz WVBSLTDRLQMOPU-UHFFFAOYSA-N 0 0 263.322 0.830 40 0 CCABRN Cc1ccc(S(=O)(=O)NCCOCCO)cc1 ZINC000006814767 170246002 /nfs/dbraw/zinc/24/60/02/170246002.db2.gz RDZIPBOUVGLFJS-UHFFFAOYSA-N 0 0 259.327 0.282 40 0 CCABRN COc1ccc(Cl)cc1CNn1nnnc1N ZINC000007601433 170292782 /nfs/dbraw/zinc/29/27/82/170292782.db2.gz HLNWCKLYEQMECN-UHFFFAOYSA-N 0 0 254.681 0.661 40 0 CCABRN CCNC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000007701969 170297941 /nfs/dbraw/zinc/29/79/41/170297941.db2.gz YCUMWXCVXJAMQL-AOOOYVTPSA-N 0 0 250.298 0.464 40 0 CCABRN CC(C)=C1N=C2NC(=O)C[C@H](C(=O)Nc3ccccc3)N2N1 ZINC000010152835 170398902 /nfs/dbraw/zinc/39/89/02/170398902.db2.gz RTMIWPMOBHYCDF-LLVKDONJSA-N 0 0 299.334 0.941 40 0 CCABRN CCn1c2[nH]c(C(F)(F)F)nc2c(=O)n(CC)c1=O ZINC000013207505 170539246 /nfs/dbraw/zinc/53/92/46/170539246.db2.gz NMBHCHZWEFQAOP-UHFFFAOYSA-N 0 0 276.218 0.945 40 0 CCABRN CCOC(=O)CCN(CCC(=O)OCC)N(C)C ZINC000019167386 170754090 /nfs/dbraw/zinc/75/40/90/170754090.db2.gz OZTICYGAENLMMM-UHFFFAOYSA-N 0 0 260.334 0.671 40 0 CCABRN CS(=O)(=O)N1CC=C(C(=O)NCc2cccs2)C1 ZINC000019572231 170828160 /nfs/dbraw/zinc/82/81/60/170828160.db2.gz OXSAHOXBOKOVOY-UHFFFAOYSA-N 0 0 286.378 0.566 40 0 CCABRN O=C(C[S@](=O)Cc1ccco1)NC/C=C\CO ZINC000026892529 171502192 /nfs/dbraw/zinc/50/21/92/171502192.db2.gz PBCMELWFWHEYNS-YYZONTRBSA-N 0 0 257.311 0.193 40 0 CCABRN COc1ccc2c(c1)[nH]cc(C(=O)NCCO)c2=O ZINC000035288696 172105738 /nfs/dbraw/zinc/10/57/38/172105738.db2.gz IKEGAIIWCWRZDH-UHFFFAOYSA-N 0 0 262.265 0.259 40 0 CCABRN COCCCNS(=O)(=O)c1ccc2c(c1)CCN2 ZINC000036926752 172809370 /nfs/dbraw/zinc/80/93/70/172809370.db2.gz KWFWLQIBPGVKDQ-UHFFFAOYSA-N 0 0 270.354 0.969 40 0 CCABRN O=S1(=O)C[C@H]2NC(=S)N(c3ccc(O)cc3)[C@@H]2C1 ZINC000040167031 174198256 /nfs/dbraw/zinc/19/82/56/174198256.db2.gz PSUINRWRKASREM-NXEZZACHSA-N 0 0 284.362 0.252 40 0 CCABRN CC[C@H](C)OC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000040166693 174198421 /nfs/dbraw/zinc/19/84/21/174198421.db2.gz GWCNNTWOFQVTGP-YUMQZZPRSA-N 0 0 251.373 0.863 40 0 CCABRN Cc1nc2n(n1)C[C@H](CC(=O)Nc1ccccn1)C(=O)N2 ZINC000040386820 174251739 /nfs/dbraw/zinc/25/17/39/174251739.db2.gz ZQEWBZGAZQUZTJ-VIFPVBQESA-N 0 0 286.295 0.579 40 0 CCABRN CC(C)C(=O)Nn1ccc2c(nnc3ccnn32)c1=O ZINC000040388123 174251997 /nfs/dbraw/zinc/25/19/97/174251997.db2.gz GMGXWKWWWWPSFD-UHFFFAOYSA-N 0 0 272.268 0.165 40 0 CCABRN NC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 ZINC000040538123 174321819 /nfs/dbraw/zinc/32/18/19/174321819.db2.gz XJKWBFBZNONYJV-UHFFFAOYSA-N 0 0 266.278 0.693 40 0 CCABRN O=S(=O)([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000256028230 304771814 /nfs/dbraw/zinc/77/18/14/304771814.db2.gz ZKJNKINMBAFBRX-JTQLQIEISA-N 0 0 266.384 0.921 40 0 CCABRN Cn1c2ccccc2nc1N1CCN(S(C)(=O)=O)CC1 ZINC000044443735 175176184 /nfs/dbraw/zinc/17/61/84/175176184.db2.gz NOBHYOOLPWGANR-UHFFFAOYSA-N 0 0 294.380 0.655 40 0 CCABRN O=S(=O)(C1CC1)N1CCN(CC(F)(F)F)CC1 ZINC000044451822 175176494 /nfs/dbraw/zinc/17/64/94/175176494.db2.gz NGQILGPFCBRGSM-UHFFFAOYSA-N 0 0 272.292 0.659 40 0 CCABRN O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1c[nH]ccc1=O ZINC000044918355 175276635 /nfs/dbraw/zinc/27/66/35/175276635.db2.gz LGNAEIFYKPDZKN-OUAUKWLOSA-N 0 0 287.319 0.642 40 0 CCABRN COC(=O)c1cccc(N2C[C@@H](C(=O)OC)CC2=O)c1 ZINC000045953147 175388634 /nfs/dbraw/zinc/38/86/34/175388634.db2.gz YOUBDRMMJAGJHF-JTQLQIEISA-N 0 0 277.276 0.999 40 0 CCABRN O=C(NCc1cccnc1)[C@@H]1CN(c2ncccn2)CCO1 ZINC000072355756 176374999 /nfs/dbraw/zinc/37/49/99/176374999.db2.gz IZSVDXSLJLHZIY-ZDUSSCGKSA-N 0 0 299.334 0.393 40 0 CCABRN CN(C)C(=O)[C@H]1CN(Cc2ccncc2)CCN1C ZINC000072367943 176382816 /nfs/dbraw/zinc/38/28/16/176382816.db2.gz VSVGYQUWOYWYOW-CYBMUJFWSA-N 0 0 262.357 0.286 40 0 CCABRN Cn1c(=O)n(CC(=O)N2CCCCC2)c2cccnc21 ZINC000072373618 176384724 /nfs/dbraw/zinc/38/47/24/176384724.db2.gz KRWVCZXVSTWFKT-UHFFFAOYSA-N 0 0 274.324 0.748 40 0 CCABRN COc1ccc2cc(C)c3nn(CC(N)=O)c(=O)n3c2c1 ZINC000072373634 176384827 /nfs/dbraw/zinc/38/48/27/176384827.db2.gz XGSNAYYJGHSUNZ-UHFFFAOYSA-N 0 0 286.291 0.452 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)Cc2ccsc2)CCO1 ZINC000072379673 176386633 /nfs/dbraw/zinc/38/66/33/176386633.db2.gz FOGVHWORYPRTGP-CYBMUJFWSA-N 0 0 282.365 0.654 40 0 CCABRN CC(C)n1nccc1CN1CCO[C@@](C)(C(N)=O)C1 ZINC000072379931 176386976 /nfs/dbraw/zinc/38/69/76/176386976.db2.gz HTJVJPDDWDPRQJ-CYBMUJFWSA-N 0 0 266.345 0.540 40 0 CCABRN COc1ncc(CN2CCO[C@@](C)(C(=O)N(C)C)C2)cn1 ZINC000072379863 176386993 /nfs/dbraw/zinc/38/69/93/176386993.db2.gz SHWYTZGUHVLQNR-CQSZACIVSA-N 0 0 294.355 0.164 40 0 CCABRN CC(=O)N1CCO[C@@H](c2nn(C)c3ncccc23)C1 ZINC000072380983 176387316 /nfs/dbraw/zinc/38/73/16/176387316.db2.gz QEOZIBKBIRHOCK-LLVKDONJSA-N 0 0 260.297 0.888 40 0 CCABRN CS(=O)(=O)N1CCC[C@H](Cc2ncccn2)C1 ZINC000072381737 176387535 /nfs/dbraw/zinc/38/75/35/176387535.db2.gz BEJLMIJNYYPSSL-SNVBAGLBSA-N 0 0 255.343 0.691 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@@H]2c2cc(CCO)n[nH]2)cn1 ZINC000072386018 176391148 /nfs/dbraw/zinc/39/11/48/176391148.db2.gz PABHZSJKXBDKRF-CYBMUJFWSA-N 0 0 289.339 0.655 40 0 CCABRN NC(=O)c1c[nH]nc1[C@@H]1CCCN1C(=O)C1CCOCC1 ZINC000072388663 176393476 /nfs/dbraw/zinc/39/34/76/176393476.db2.gz UWNKJCQYDIXMLQ-NSHDSACASA-N 0 0 292.339 0.599 40 0 CCABRN Cc1nn(CC(=O)NC[C@H](C)n2cncn2)c(C)c1C ZINC000072398039 176396205 /nfs/dbraw/zinc/39/62/05/176396205.db2.gz GNGVLZPLFMIQIV-VIFPVBQESA-N 0 0 276.344 0.777 40 0 CCABRN N[C@@H](CC[C@@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000077866622 177305085 /nfs/dbraw/zinc/30/50/85/177305085.db2.gz VSJVTIUBGGZOSC-MNOVXSKESA-N 0 0 266.297 0.249 40 0 CCABRN COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 ZINC000016662407 277159370 /nfs/dbraw/zinc/15/93/70/277159370.db2.gz FJXUOWFMTARRJB-RNJOBUHISA-N 0 0 299.282 0.916 40 0 CCABRN COc1ccc(-n2cnc3c2nc(N)nc3N)cc1 ZINC000001678082 277866386 /nfs/dbraw/zinc/86/63/86/277866386.db2.gz QJNZHIBMALXZSJ-UHFFFAOYSA-N 0 0 256.269 0.989 40 0 CCABRN CC(C)n1ncc(S(N)(=O)=O)c1Br ZINC000408717452 278143602 /nfs/dbraw/zinc/14/36/02/278143602.db2.gz ARQNCDQJDOMDIV-UHFFFAOYSA-N 0 0 268.136 0.874 40 0 CCABRN CC(=O)Nc1ccc(C=C2C(=O)N=C(N)N2C)cc1 ZINC000020051307 278187207 /nfs/dbraw/zinc/18/72/07/278187207.db2.gz NMIRGKHSWFGUNN-XFFZJAGNSA-N 0 0 258.281 0.773 40 0 CCABRN CC(C)OC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000035053095 279634782 /nfs/dbraw/zinc/63/47/82/279634782.db2.gz RPEJTYOCSHRQLA-SKWLPYGWSA-N 0 0 263.293 0.745 40 0 CCABRN CCS(=O)(=O)N1c2ccc(C(N)=O)cc2C[C@@H]1C ZINC000020448810 280016942 /nfs/dbraw/zinc/01/69/42/280016942.db2.gz ZNYZOAHUXHBTML-QMMMGPOBSA-N 0 0 268.338 0.886 40 0 CCABRN CC1(C)O[C@H]2O[C@H](/C=C/CO)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000039957170 281419439 /nfs/dbraw/zinc/41/94/39/281419439.db2.gz XOAMZRPATLOQJY-SDCVYYIZSA-N 0 0 286.324 0.931 40 0 CCABRN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(NC(N)=S)C2=O ZINC000006829043 281450828 /nfs/dbraw/zinc/45/08/28/281450828.db2.gz VXPVODZYWGCLRZ-KBUNVGBDSA-N 0 0 255.343 0.546 40 0 CCABRN CN1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)C1=O ZINC000108536218 290184359 /nfs/dbraw/zinc/18/43/59/290184359.db2.gz ZVBZHUGCFCAHKR-IUODEOHRSA-N 0 0 280.368 0.884 40 0 CCABRN CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O ZINC000096145588 290310232 /nfs/dbraw/zinc/31/02/32/290310232.db2.gz YPPMKEBILFMCNE-GHMZBOCLSA-N 0 0 282.369 0.337 40 0 CCABRN CNC(=O)NCC(=O)N1CC2(CCCC2)OC(C)(C)C1 ZINC000189636713 290504195 /nfs/dbraw/zinc/50/41/95/290504195.db2.gz CBZPGJNBCDRYTI-UHFFFAOYSA-N 0 0 283.372 0.866 40 0 CCABRN Nc1ncnc2nc(I)[nH]c21 ZINC000004823831 295375244 /nfs/dbraw/zinc/37/52/44/295375244.db2.gz XUMSFQKCBNKNCE-UHFFFAOYSA-N 0 0 261.026 0.540 40 0 CCABRN O=C(N1C[C@]2(F)CNC(=O)[C@]2(F)C1)C1(F)CCC1 ZINC000306129424 295585986 /nfs/dbraw/zinc/58/59/86/295585986.db2.gz ICOAPRSHGJICFG-GHMZBOCLSA-N 0 0 262.231 0.267 40 0 CCABRN C[C@H](C[C@@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O ZINC000035457222 298883884 /nfs/dbraw/zinc/88/38/84/298883884.db2.gz LZRMGGWCVAVBJA-ISTVAULSSA-N 0 0 295.339 0.226 40 0 biogenic,in-vitro CCABRN O=C(CN1CCOCC1)N1CCCC[C@H]1c1cc[nH]n1 ZINC000072385592 303614692 /nfs/dbraw/zinc/61/46/92/303614692.db2.gz FUPNISLMXRSKRJ-ZDUSSCGKSA-N 0 0 278.356 0.796 40 0 CCABRN O=C(C[C@H]1N[C@@H]2CCCC[C@@H]2NC1=O)NC1CC1 ZINC000095117669 303653324 /nfs/dbraw/zinc/65/33/24/303653324.db2.gz NJUAPHDAYSTOMW-OUAUKWLOSA-N 0 0 251.330 0.054 40 0 CCABRN CCOC(=O)C(F)(F)[S@](=O)c1ncccn1 ZINC000217577953 333121754 /nfs/dbraw/zinc/12/17/54/333121754.db2.gz GXSMPQSSKDDVKS-MRXNPFEDSA-N 0 0 250.226 0.740 40 0 CCABRN CC[C@@H](CO)NC(=O)N[C@H]1CCN(c2ccccc2)C1=O ZINC000069476117 522564708 /nfs/dbraw/zinc/56/47/08/522564708.db2.gz YXLJAYSMNQZJMI-AAEUAGOBSA-N 0 0 291.351 0.862 40 0 CCABRN COc1ccc(Cn2nnc3c(cnn3C)c2=O)cc1F ZINC000154448319 524265009 /nfs/dbraw/zinc/26/50/09/524265009.db2.gz FUNJNTQGSHLXBF-UHFFFAOYSA-N 0 0 289.270 0.721 40 0 CCABRN C[C@@H](O)CNC(=O)C(=O)NC[C@H](C)c1ccccc1 ZINC000408708164 230408076 /nfs/dbraw/zinc/40/80/76/230408076.db2.gz VKKVFYUWMYELKP-WDEREUQCSA-N 0 0 264.325 0.403 40 0 CCABRN Cn1ncnc1CCN1C(=O)c2ccccc2C1=O ZINC000095532203 185004997 /nfs/dbraw/zinc/00/49/97/185004997.db2.gz XPKBLBQBVMELKL-UHFFFAOYSA-N 0 0 256.265 0.654 40 0 CCABRN O=C(Cc1ccccn1)N1CCC2(CNC(=O)C2)CC1 ZINC000091394071 349461337 /nfs/dbraw/zinc/46/13/37/349461337.db2.gz KLAZLQOGXBZIOJ-UHFFFAOYSA-N 0 0 273.336 0.753 40 0 CCABRN CCn1cc2c(n1)CN(C(=O)COC)C[C@@H]2COC ZINC000096045198 185071983 /nfs/dbraw/zinc/07/19/83/185071983.db2.gz UWNQNOSUXBNRDC-SNVBAGLBSA-N 0 0 267.329 0.622 40 0 CCABRN CS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 ZINC000096055719 185076276 /nfs/dbraw/zinc/07/62/76/185076276.db2.gz APQSRUUVGGNEIH-WDEREUQCSA-N 0 0 281.337 0.221 40 0 CCABRN O=C(CO)N1CC[C@@H]([C@H]2C(=O)Nc3ccccc32)C1 ZINC000096087199 185093651 /nfs/dbraw/zinc/09/36/51/185093651.db2.gz SDXGQZKAKWNDQO-NOZJJQNGSA-N 0 0 260.293 0.563 40 0 CCABRN CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(c1ncccn1)C2 ZINC000096064825 349616381 /nfs/dbraw/zinc/61/63/81/349616381.db2.gz LVLIWCCKYNQUOS-BXUZGUMPSA-N 0 0 276.340 0.550 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NCCc1ccc(Cl)cc1 ZINC000408709543 529388362 /nfs/dbraw/zinc/38/83/62/529388362.db2.gz DBUOSDBEQFBQCU-GFCCVEGCSA-N 0 0 298.770 0.886 40 0 CCABRN Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1 ZINC000101370741 349662160 /nfs/dbraw/zinc/66/21/60/349662160.db2.gz NTBWZJPOWXTNPN-UHFFFAOYSA-O 0 0 280.373 0.979 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1[C@@H]1CCCS1(=O)=O ZINC000106209082 349730097 /nfs/dbraw/zinc/73/00/97/349730097.db2.gz YCHBXRLOROHSSC-SSRBZLIGSA-N 0 0 281.333 0.328 40 0 CCABRN O=C1CCN(S(=O)(=O)c2cccs2)CCN1 ZINC000001463597 347956157 /nfs/dbraw/zinc/95/61/57/347956157.db2.gz MGILMXODKDITQM-UHFFFAOYSA-N 0 0 260.340 0.259 40 0 CCABRN COc1ccc(Cl)cc1-n1c(N)cc(=O)[nH]c1=O ZINC000001452746 347956549 /nfs/dbraw/zinc/95/65/49/347956549.db2.gz KASVYOVIRTWIED-UHFFFAOYSA-N 0 0 267.672 0.770 40 0 CCABRN COC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)[nH]c1=O ZINC000001624882 347958590 /nfs/dbraw/zinc/95/85/90/347958590.db2.gz BRALFRIOPYDWHB-UHFFFAOYSA-N 0 0 295.295 0.538 40 0 CCABRN CNC(=O)[C@H]1CCC(=O)N1CN(C(C)=O)c1ccccc1 ZINC000001650044 347958846 /nfs/dbraw/zinc/95/88/46/347958846.db2.gz FHXMPJHPBMAALP-CYBMUJFWSA-N 0 0 289.335 0.734 40 0 CCABRN COC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC=O ZINC000001711107 347960754 /nfs/dbraw/zinc/96/07/54/347960754.db2.gz RXCRRUHFHNZMBK-JTQLQIEISA-N 0 0 267.281 0.534 40 0 CCABRN CCN(CC)C(=O)CS(=O)(=O)c1ccc(N)cc1 ZINC000001726555 347961557 /nfs/dbraw/zinc/96/15/57/347961557.db2.gz BEWRHOKRAMXWOH-UHFFFAOYSA-N 0 0 270.354 0.911 40 0 CCABRN CC(=O)Oc1ccc(N(CCO)CCO)cc1OC(C)=O ZINC000001718056 347961907 /nfs/dbraw/zinc/96/19/07/347961907.db2.gz PKGDUMNPWCSRFB-UHFFFAOYSA-N 0 0 297.307 0.328 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@@H]1CC ZINC000002036224 347964504 /nfs/dbraw/zinc/96/45/04/347964504.db2.gz RBLIOZQRPLHAGN-QMMMGPOBSA-N 0 0 257.286 0.398 40 0 CCABRN Cc1nn(C)c(C)c1C(=O)Nc1cn(C)nc1C(N)=O ZINC000002778512 347972365 /nfs/dbraw/zinc/97/23/65/347972365.db2.gz IVFUEGMIXJVZHR-UHFFFAOYSA-N 0 0 276.300 0.122 40 0 CCABRN Cn1cc(I)c(C(N)=O)n1 ZINC000000196524 347941747 /nfs/dbraw/zinc/94/17/47/347941747.db2.gz MEJIWRKALSQUTO-UHFFFAOYSA-N 0 0 251.027 0.124 40 0 CCABRN COCC[NH2+][C@H](CC(=O)Nc1ccccc1)C(=O)[O-] ZINC000004192656 347990279 /nfs/dbraw/zinc/99/02/79/347990279.db2.gz YBQDBVMOLCHYKI-LLVKDONJSA-N 0 0 266.297 0.704 40 0 CCABRN O=C(COC(=O)c1ccco1)NC[C@@H]1CCCO1 ZINC000004409104 347994380 /nfs/dbraw/zinc/99/43/80/347994380.db2.gz ALXJJTHTDAEDAN-VIFPVBQESA-N 0 0 253.254 0.732 40 0 CCABRN CC(=O)NCC(=O)OCC(=O)c1ccc(OC(C)=O)cc1 ZINC000006022465 348003297 /nfs/dbraw/zinc/00/32/97/348003297.db2.gz GEJAANUAKNHIIC-UHFFFAOYSA-N 0 0 293.275 0.474 40 0 CCABRN COc1cc(C[C@H]([NH3+])C(=O)[O-])cc(OC)c1OC ZINC000019482082 348063156 /nfs/dbraw/zinc/06/31/56/348063156.db2.gz AYPXBNMIJGVJDE-QMMMGPOBSA-N 0 0 255.270 0.667 40 0 CCABRN CCc1noc(C)c1C(=O)N[C@@H](C)Cn1cncn1 ZINC000019521264 348065184 /nfs/dbraw/zinc/06/51/84/348065184.db2.gz TXWWHQLCPAZVTL-QMMMGPOBSA-N 0 0 263.301 0.955 40 0 CCABRN CNC(=O)[C@]1(C)CCCN1C(=O)c1ccc(OC)nc1 ZINC000019746001 348068584 /nfs/dbraw/zinc/06/85/84/348068584.db2.gz NGACUDQKZNDOAG-AWEZNQCLSA-N 0 0 277.324 0.831 40 0 CCABRN Cn1cc(CN2CCC[C@]2(C)C(=O)N2CCOCC2)cn1 ZINC000019746761 348069381 /nfs/dbraw/zinc/06/93/81/348069381.db2.gz IGZHZGKAKRNBLG-OAHLLOKOSA-N 0 0 292.383 0.633 40 0 CCABRN CCCCNC(=O)C[C@H]([NH2+]CCCOC)C(=O)[O-] ZINC000016737510 348050155 /nfs/dbraw/zinc/05/01/55/348050155.db2.gz YBVAKUNZMUBESH-JTQLQIEISA-N 0 0 260.334 0.372 40 0 CCABRN Cc1nc2n(n1)[C@H](C(=O)NCc1ccccc1)CC(=O)N2 ZINC000017009460 348051917 /nfs/dbraw/zinc/05/19/17/348051917.db2.gz ATUNZGIOQBHYEN-NSHDSACASA-N 0 0 285.307 0.786 40 0 CCABRN Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(O)c2)n1 ZINC000018212033 348057242 /nfs/dbraw/zinc/05/72/42/348057242.db2.gz QMEFPRZZBDSSAD-UHFFFAOYSA-N 0 0 292.320 0.789 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n([C@@H](C)C(N)=O)n2)s1 ZINC000019217460 348057744 /nfs/dbraw/zinc/05/77/44/348057744.db2.gz ZEAWCNPBULEJBO-ZETCQYMHSA-N 0 0 278.337 0.909 40 0 CCABRN COCCc1nnc(NC(=O)Cn2cc(C)cn2)s1 ZINC000019239963 348058825 /nfs/dbraw/zinc/05/88/25/348058825.db2.gz WYFKFWBBPLNYBU-UHFFFAOYSA-N 0 0 281.341 0.871 40 0 CCABRN COCCn1nnnc1[C@@H](C(C)C)N1CCOCC1 ZINC000019446015 348062937 /nfs/dbraw/zinc/06/29/37/348062937.db2.gz CTAYHTVWUHEJKS-LLVKDONJSA-N 0 0 269.349 0.349 40 0 CCABRN Cc1ccccc1NC(=O)CSc1nncc(=O)n1N ZINC000027546203 348100363 /nfs/dbraw/zinc/10/03/63/348100363.db2.gz OROMBLVYBZDBHL-UHFFFAOYSA-N 0 0 291.336 0.391 40 0 CCABRN CO[C@@H]1Cn2nccc2CN(C(=O)c2cnc(C)cn2)C1 ZINC000253601057 352537190 /nfs/dbraw/zinc/53/71/90/352537190.db2.gz IFVJJCGNWNZQOY-LBPRGKRZSA-N 0 0 287.323 0.653 40 0 CCABRN COCCCNC(=O)CCNC(=O)OCC(C)C ZINC000033667383 348147427 /nfs/dbraw/zinc/14/74/27/348147427.db2.gz RZQJRDHKHRNCIU-UHFFFAOYSA-N 0 0 260.334 0.911 40 0 CCABRN O=C([C@H]1COc2ccccc2O1)N1CCC(O)CC1 ZINC000035110788 348157144 /nfs/dbraw/zinc/15/71/44/348157144.db2.gz DBVPLCDMCFMLNT-CYBMUJFWSA-N 0 0 263.293 0.810 40 0 CCABRN O=C(NC1CC1)c1ccn(-c2cc(=S)[nH]cn2)n1 ZINC000044841904 348326603 /nfs/dbraw/zinc/32/66/03/348326603.db2.gz BVKVPCIWIKIDHC-UHFFFAOYSA-N 0 0 261.310 0.843 40 0 CCABRN COCCNC(=S)Nc1ccc(N2CCOCC2)nc1 ZINC000055031747 348567927 /nfs/dbraw/zinc/56/79/27/348567927.db2.gz QQXQQQCXCFUXAT-UHFFFAOYSA-N 0 0 296.396 0.851 40 0 CCABRN Cc1ccc(CN(CCO)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000072970833 348939123 /nfs/dbraw/zinc/93/91/23/348939123.db2.gz RQHSNETUBVBQSS-AWEZNQCLSA-N 0 0 283.393 0.976 40 0 CCABRN Cc1cc(N2CCC[C@H](c3cc(=O)[nH]c(N)n3)C2)ncn1 ZINC000072366679 348921899 /nfs/dbraw/zinc/92/18/99/348921899.db2.gz KTTNICSJVRULQF-JTQLQIEISA-N 0 0 286.339 0.835 40 0 CCABRN Nn1cnc2c(cnn2-c2ccc(F)c(F)c2)c1=O ZINC000085397928 349333040 /nfs/dbraw/zinc/33/30/40/349333040.db2.gz JELOKRJCCUKQST-UHFFFAOYSA-N 0 0 263.207 0.574 40 0 CCABRN COC(=O)C(O)=CC(=O)c1ccc(OCCO)cc1 ZINC000255189980 352541940 /nfs/dbraw/zinc/54/19/40/352541940.db2.gz UEUIMRVFRYUVNC-UHFFFAOYSA-N 0 0 266.249 0.373 40 0 CCABRN CC(C)(C)OC(=O)N1CCn2nnc(CO)c2C1 ZINC000091304203 180131240 /nfs/dbraw/zinc/13/12/40/180131240.db2.gz MOOGNSHJRNFGGF-UHFFFAOYSA-N 0 0 254.290 0.521 40 0 CCABRN CN1C(=O)c2ccc(C(=O)N[C@@H]3CCC[C@H]3O)cc2C1=O ZINC000132229146 350300914 /nfs/dbraw/zinc/30/09/14/350300914.db2.gz IYTJJSKXMGMAFN-VXGBXAGGSA-N 0 0 288.303 0.556 40 0 CCABRN CCOCCN1CCN(C(=O)c2cn[nH]c2)CC1 ZINC000110922696 186332114 /nfs/dbraw/zinc/33/21/14/186332114.db2.gz ITVRWNWVPUQEIW-UHFFFAOYSA-N 0 0 252.318 0.204 40 0 CCABRN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@@H]3O2)cc1 ZINC000169694054 350838534 /nfs/dbraw/zinc/83/85/34/350838534.db2.gz PKBOQYMJBKCFPT-QCQGSNGOSA-N 0 0 285.299 0.800 40 0 CCABRN O=CN(CC1=CCS(=O)(=O)C1)Cc1ccccc1 ZINC000217398201 351947695 /nfs/dbraw/zinc/94/76/95/351947695.db2.gz HOPJXBIYIPMUKO-UHFFFAOYSA-N 0 0 265.334 1.000 40 0 CCABRN CCOC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000217366770 351946990 /nfs/dbraw/zinc/94/69/90/351946990.db2.gz LFHITZOMKXJXIC-GHMZBOCLSA-N 0 0 291.369 0.811 40 0 CCABRN COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@H]2CO)cc1 ZINC000218074735 351954548 /nfs/dbraw/zinc/95/45/48/351954548.db2.gz FMSYCNRTEWMSMN-UTUOFQBUSA-N 0 0 256.323 0.814 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO ZINC000218394923 351958045 /nfs/dbraw/zinc/95/80/45/351958045.db2.gz VDWMCMCKOICZOU-MNOVXSKESA-N 0 0 274.313 0.307 40 0 CCABRN COC[C@@]1(N)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218536722 351959868 /nfs/dbraw/zinc/95/98/68/351959868.db2.gz ZOMIGFUFSAILRV-SDDRHHMPSA-N 0 0 273.329 0.680 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218583578 351960325 /nfs/dbraw/zinc/96/03/25/351960325.db2.gz QXZYBMOFXWTNRG-CKYFFXLPSA-N 0 0 287.312 0.366 40 0 CCABRN COc1ncc(C[NH2+][C@H](CCSC)C(=O)[O-])cn1 ZINC000218770954 351962086 /nfs/dbraw/zinc/96/20/86/351962086.db2.gz WGZHEKGSZDNDPC-SECBINFHSA-N 0 0 271.342 0.781 40 0 CCABRN CC(C)Nc1ncc(C[NH2+][C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000225694127 352011228 /nfs/dbraw/zinc/01/12/28/352011228.db2.gz DNHDQYHOPYBCIV-SCZZXKLOSA-N 0 0 268.317 0.221 40 0 CCABRN COCC(=O)Nc1nnc(SCC(=O)OC)s1 ZINC000224335241 351997925 /nfs/dbraw/zinc/99/79/25/351997925.db2.gz FBATYJLOBDGEAV-UHFFFAOYSA-N 0 0 277.327 0.388 40 0 CCABRN COCCCNC(=O)c1c(O)nc2ccc(C)cn2c1=O ZINC000226821671 352035132 /nfs/dbraw/zinc/03/51/32/352035132.db2.gz CXSVVWHQMQAXJV-UHFFFAOYSA-N 0 0 291.307 0.475 40 0 CCABRN Cc1nccc(N2CCC[C@](C)(C(=O)NCCO)C2)n1 ZINC000257227959 352551734 /nfs/dbraw/zinc/55/17/34/352551734.db2.gz FRTLLHQDBMTLAO-AWEZNQCLSA-N 0 0 278.356 0.500 40 0 CCABRN CNC(=O)[C@@]1(c2cnccn2)CCCN1CC1CC1 ZINC000257245118 352552100 /nfs/dbraw/zinc/55/21/00/352552100.db2.gz IODBOMKCEGZDFG-AWEZNQCLSA-N 0 0 260.341 0.924 40 0 CCABRN CC(C)C(=O)NCc1cc(=O)n2c(n1)CNCCC2 ZINC000306128159 354172752 /nfs/dbraw/zinc/17/27/52/354172752.db2.gz GSFLICOBBBXMLM-UHFFFAOYSA-N 0 0 264.329 0.009 40 0 CCABRN CCCCNC(=O)NCc1nnn2c1C(=O)N(CC)CC2 ZINC000306144936 354173582 /nfs/dbraw/zinc/17/35/82/354173582.db2.gz ZSRRSBIZQVTFIJ-UHFFFAOYSA-N 0 0 294.359 0.353 40 0 CCABRN CCOC(=O)[C@H]1C=c2ccc(Br)nc2=N1 ZINC000329066581 354252370 /nfs/dbraw/zinc/25/23/70/354252370.db2.gz YBHQRMUGIUBISD-SSDOTTSWSA-N 0 0 269.098 0.190 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)CCc2ccccc2)C[C@@H]1O ZINC000585275977 359258247 /nfs/dbraw/zinc/25/82/47/359258247.db2.gz CEMIBZNAEGWABE-KGLIPLIRSA-N 0 0 290.363 0.575 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cc[nH]n1 ZINC000585276389 359258450 /nfs/dbraw/zinc/25/84/50/359258450.db2.gz NYJDNKFBRSLYMU-ZDUSSCGKSA-N 0 0 280.328 0.167 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(Cc1ccc(CO)cc1)C2 ZINC000585094945 359245575 /nfs/dbraw/zinc/24/55/75/359245575.db2.gz VSVMBLSBTQFZIX-AWEZNQCLSA-N 0 0 287.363 0.832 40 0 CCABRN CCn1cc(CN2Cc3ncn(C)c3C[C@@H]2CO)cn1 ZINC000585094545 359245750 /nfs/dbraw/zinc/24/57/50/359245750.db2.gz AQJWOSOMLOEIHD-GFCCVEGCSA-N 0 0 275.356 0.556 40 0 CCABRN O=C(c1ccncc1)N1Cc2ccnn2CC[C@H]1CO ZINC000585097208 359248298 /nfs/dbraw/zinc/24/82/98/359248298.db2.gz ITIOGPXASDNXHU-ZDUSSCGKSA-N 0 0 272.308 0.685 40 0 CCABRN CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](CC)N2N1 ZINC000588227444 359318908 /nfs/dbraw/zinc/31/89/08/359318908.db2.gz SJZRAWHPPZFKLN-LLVKDONJSA-N 0 0 288.376 0.620 40 0 CCABRN Cc1cc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)ccc1F ZINC000585286050 359260627 /nfs/dbraw/zinc/26/06/27/359260627.db2.gz ICNGNVXRXBJJHE-UPJWGTAASA-N 0 0 283.299 0.327 40 0 CCABRN CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccoc1 ZINC000585288059 359261719 /nfs/dbraw/zinc/26/17/19/359261719.db2.gz OQCVQIVAWDQYNX-MCIONIFRSA-N 0 0 297.351 0.746 40 0 CCABRN CN(C)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000225671858 189761482 /nfs/dbraw/zinc/76/14/82/189761482.db2.gz AZFXDDNGYFAKTA-UHFFFAOYSA-N 0 0 272.351 0.850 40 0 CCABRN CCCCCNC(=O)CN(C)S(=O)(=O)N(C)C ZINC000225963234 189768185 /nfs/dbraw/zinc/76/81/85/189768185.db2.gz YSYIIOWPMIXIMC-UHFFFAOYSA-N 0 0 265.379 0.031 40 0 CCABRN COc1cc(C(=O)N2CC(=O)N(C)C2)cc(OC)c1C ZINC000330757946 203196828 /nfs/dbraw/zinc/19/68/28/203196828.db2.gz YDYAFVOFDVUQTM-UHFFFAOYSA-N 0 0 278.308 0.884 40 0 CCABRN O=C(c1ccon1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257205577 190011271 /nfs/dbraw/zinc/01/12/71/190011271.db2.gz AZSGDYXGBUADIK-CHWSQXEVSA-N 0 0 274.276 0.939 40 0 CCABRN CN1C(=O)CO[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@H]21 ZINC000257208357 190012060 /nfs/dbraw/zinc/01/20/60/190012060.db2.gz BLWDOKULYAXXSP-SWICKSTGSA-N 0 0 286.331 0.768 40 0 CCABRN O=C(N[C@@H]1CCCNC1=O)c1cccc(-c2cncnc2)n1 ZINC000257208858 190012481 /nfs/dbraw/zinc/01/24/81/190012481.db2.gz BNVNXJCPVGKJJZ-GFCCVEGCSA-N 0 0 297.318 0.547 40 0 CCABRN CN(C(=O)CC1CC1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O ZINC000257216486 190013581 /nfs/dbraw/zinc/01/35/81/190013581.db2.gz CURXIPPSEOVALN-UMVBOHGHSA-N 0 0 282.384 0.469 40 0 CCABRN CN(C)C(=O)[C@H]1CCCCN1Cc1cnn(C)c1 ZINC000257227398 190015704 /nfs/dbraw/zinc/01/57/04/190015704.db2.gz FPCCMVWFDOEOHZ-GFCCVEGCSA-N 0 0 250.346 0.863 40 0 CCABRN Cc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c(=O)[nH]c1C ZINC000257228061 190015935 /nfs/dbraw/zinc/01/59/35/190015935.db2.gz FSDAPDKRQGVOOF-CQSZACIVSA-N 0 0 293.323 0.120 40 0 CCABRN Cc1ncoc1C(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257227935 190016346 /nfs/dbraw/zinc/01/63/46/190016346.db2.gz FRPMCLXDBILPSP-GWCFXTLKSA-N 0 0 266.297 0.739 40 0 CCABRN Cc1ccnc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)n1 ZINC000257218900 190014155 /nfs/dbraw/zinc/01/41/55/190014155.db2.gz DEUPPGROFOEBJE-LBPRGKRZSA-N 0 0 285.307 0.789 40 0 CCABRN COc1cccc(O[C@H]2CC[N@H+](CC(=O)[O-])CC[C@@H]2O)c1 ZINC000257223786 190014507 /nfs/dbraw/zinc/01/45/07/190014507.db2.gz DYVNNHMCDXVROS-KBPBESRZSA-N 0 0 295.335 0.984 40 0 CCABRN CC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)C1 ZINC000257237325 190017803 /nfs/dbraw/zinc/01/78/03/190017803.db2.gz HFZIBUAQHVGMBB-SNVBAGLBSA-N 0 0 262.313 0.377 40 0 CCABRN O=C(c1cccnn1)N1CCC[C@@H]1c1ccnc(=O)[nH]1 ZINC000257244092 190019476 /nfs/dbraw/zinc/01/94/76/190019476.db2.gz IJUUZHATDXWGPB-LLVKDONJSA-N 0 0 271.280 0.950 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cn3c(cccc3C)n2)[C@H]1O ZINC000257269276 190023707 /nfs/dbraw/zinc/02/37/07/190023707.db2.gz MPHUCTZFVPCILH-MPKXVKKWSA-N 0 0 289.335 0.911 40 0 CCABRN CCNC(=O)c1nccnc1C[C@@H]1CCN(C(C)=O)C1 ZINC000257258774 190021737 /nfs/dbraw/zinc/02/17/37/190021737.db2.gz KVMGTWBSDXOEPR-NSHDSACASA-N 0 0 276.340 0.637 40 0 CCABRN CCc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1 ZINC000257255781 190021983 /nfs/dbraw/zinc/02/19/83/190021983.db2.gz KIVNAUUARSRXLV-HNNXBMFYSA-N 0 0 276.336 0.965 40 0 CCABRN CN1CCN(C(=O)CCOc2ccccc2)C[C@@H]1C(N)=O ZINC000257283876 190026204 /nfs/dbraw/zinc/02/62/04/190026204.db2.gz PAGITYOIASKHNY-CYBMUJFWSA-N 0 0 291.351 0.083 40 0 CCABRN Cc1nccc([C@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 ZINC000257288821 190027328 /nfs/dbraw/zinc/02/73/28/190027328.db2.gz PVVYGYWBSMXNIQ-GFCCVEGCSA-N 0 0 273.296 0.722 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2ccnn2C(C)C)CCO1 ZINC000257272686 190024981 /nfs/dbraw/zinc/02/49/81/190024981.db2.gz NDKVIMMWCVDRHM-AWEZNQCLSA-N 0 0 294.355 0.441 40 0 CCABRN NC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cscn1 ZINC000257294551 190028334 /nfs/dbraw/zinc/02/83/34/190028334.db2.gz QUQVMGGMGPABPK-ZDUSSCGKSA-N 0 0 289.364 0.910 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2c(C)noc2C)CC[N@H+](C)C1 ZINC000257300998 190029151 /nfs/dbraw/zinc/02/91/51/190029151.db2.gz RWMMYRIWCCIOHV-NSHDSACASA-N 0 0 294.355 0.041 40 0 CCABRN CN(C)C(=O)CN1CC[C@@](C)(O)[C@H](Oc2ccccc2)C1 ZINC000257308549 190031063 /nfs/dbraw/zinc/03/10/63/190031063.db2.gz TXDYAKFAJUKBCR-GDBMZVCRSA-N 0 0 292.379 0.979 40 0 CCABRN Cc1nc[nH]c1CN1CCO[C@@](C)(C(=O)N(C)C)C1 ZINC000257313673 190031893 /nfs/dbraw/zinc/03/18/93/190031893.db2.gz UTOVBUSTYZQMKU-CYBMUJFWSA-N 0 0 266.345 0.397 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)Cc2c(C)noc2C)[C@H]1O ZINC000257314544 190032526 /nfs/dbraw/zinc/03/25/26/190032526.db2.gz UXKYKFIQFOYYKH-NQBHXWOUSA-N 0 0 268.313 0.488 40 0 CCABRN Cc1nc([C@H]2CN(Cc3cc[nH]n3)CCO2)cc(=O)[nH]1 ZINC000257321374 190033203 /nfs/dbraw/zinc/03/32/03/190033203.db2.gz WBKFGBHVJYCFHZ-GFCCVEGCSA-N 0 0 275.312 0.787 40 0 CCABRN COCC(=O)N[C@@H]1CN(Cc2ccc(OC)cc2)C[C@H]1O ZINC000257319138 190033552 /nfs/dbraw/zinc/03/35/52/190033552.db2.gz VQXYHKXBRBMFMQ-ZIAGYGMSSA-N 0 0 294.351 0.003 40 0 CCABRN CC(C)N1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1C(N)=O ZINC000257327975 190035133 /nfs/dbraw/zinc/03/51/33/190035133.db2.gz XDQGOCBSOOWIQY-CYBMUJFWSA-N 0 0 293.342 0.846 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2ncc[nH]2)CCN1C(C)C ZINC000257333625 190035740 /nfs/dbraw/zinc/03/57/40/190035740.db2.gz YCILWJWWRPRPET-NSHDSACASA-N 0 0 265.361 0.050 40 0 CCABRN CCS(=O)(=O)NCc1ccnc([C@H]2CCCOC2)n1 ZINC000257335395 190036539 /nfs/dbraw/zinc/03/65/39/190036539.db2.gz YJYRUKGZJLKWJY-JTQLQIEISA-N 0 0 285.369 0.810 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@H]1O ZINC000257340515 190036965 /nfs/dbraw/zinc/03/69/65/190036965.db2.gz ZGMMRGSWLPJZBR-NXEZZACHSA-N 0 0 268.338 0.378 40 0 CCABRN CC(=O)c1ccc(N[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000004092848 184531434 /nfs/dbraw/zinc/53/14/34/184531434.db2.gz XGENSLWVQPEOBM-PXSMZSCLSA-N 0 0 281.308 0.129 40 0 CCABRN CCOC[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000242722821 256697851 /nfs/dbraw/zinc/69/78/51/256697851.db2.gz XWFDPLGRPJXWEH-XQQFMLRXSA-N 0 0 269.366 0.931 40 0 CCABRN O=C(N[C@H]1CCS(=O)(=O)C1)OCCCCCCO ZINC000040167903 256725603 /nfs/dbraw/zinc/72/56/03/256725603.db2.gz GZCILGAHFXUBOU-JTQLQIEISA-N 0 0 279.358 0.452 40 0 CCABRN O=C(CO)N1CC[C@@]2(CC(=O)N(c3ccccc3)C2)C1 ZINC000096239420 256829242 /nfs/dbraw/zinc/82/92/42/256829242.db2.gz YAPRDCBTMGTZDJ-OAHLLOKOSA-N 0 0 274.320 0.634 40 0 CCABRN CC(=O)N1CCc2onc(C(=O)N3CCCC3)c2C1 ZINC000096254343 256835961 /nfs/dbraw/zinc/83/59/61/256835961.db2.gz SPPSUNHEXUGLIC-UHFFFAOYSA-N 0 0 263.297 0.815 40 0 CCABRN CCOC(=O)[C@@]12CCC[C@]1(O)NC(=O)c1cnccc12 ZINC000001574172 388754355 /nfs/dbraw/zinc/75/43/55/388754355.db2.gz MRCNQBHIPILJCE-UONOGXRCSA-N 0 0 276.292 0.498 40 0 CCABRN C[C@]12CC[C@@H]3C[C@@]1(C(=O)NN1CCOCC1)OC[C@@]32C ZINC000001448353 388754830 /nfs/dbraw/zinc/75/48/30/388754830.db2.gz VPHGUQVUUWLQJK-BEAPCOKYSA-N 0 0 280.368 0.945 40 0 CCABRN CC1=C(C(N)=O)[C@@H](c2c(Cl)cnn2C)n2ncnc2N1 ZINC000002733692 388756426 /nfs/dbraw/zinc/75/64/26/388756426.db2.gz VVORUJNTALADOU-VIFPVBQESA-N 0 0 293.718 0.439 40 0 CCABRN CC1(C)OC[C@H]([C@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@H]23)O1 ZINC000004521411 388759385 /nfs/dbraw/zinc/75/93/85/388759385.db2.gz JWWCLCNPTZHVLF-GRDBIXFFSA-N 0 0 260.286 0.375 40 0 CCABRN CC(C)CN1CC(=O)N2CCC[C@H](C)N2C(=O)C1 ZINC000005707515 388764006 /nfs/dbraw/zinc/76/40/06/388764006.db2.gz VUBLPJLURZRNKQ-NSHDSACASA-N 0 0 253.346 0.713 40 0 CCABRN O=C(NCCc1nnc(-c2cccnc2)[nH]1)C1CC1 ZINC000012114786 388778210 /nfs/dbraw/zinc/77/82/10/388778210.db2.gz RSHVLCZGVVXQAF-UHFFFAOYSA-N 0 0 257.297 0.935 40 0 CCABRN O=S1(=O)C[C@H]2NC(=S)N(Cc3ccco3)[C@@H]2C1 ZINC000012176175 388780123 /nfs/dbraw/zinc/78/01/23/388780123.db2.gz MRPJLHKSWOSHIB-RKDXNWHRSA-N 0 0 272.351 0.135 40 0 CCABRN CNc1ccncc1S(=O)(=O)N1CCN(C(C)C)CC1 ZINC000071229676 388957783 /nfs/dbraw/zinc/95/77/83/388957783.db2.gz IKSHNBKTXBWPLU-UHFFFAOYSA-N 0 0 298.412 0.838 40 0 CCABRN O=c1c(Cl)c[nH]cc1S(=O)(=O)N1CCNCC1 ZINC000072210785 388960907 /nfs/dbraw/zinc/96/09/07/388960907.db2.gz JVSRLUAZEVQXBB-UHFFFAOYSA-N 0 0 277.733 0.035 40 0 CCABRN Cc1nccc(N2CCO[C@@](C)(C(=O)N(C)C)C2)n1 ZINC000072379711 388961925 /nfs/dbraw/zinc/96/19/25/388961925.db2.gz WPWZNHXEFIYDIU-CYBMUJFWSA-N 0 0 264.329 0.469 40 0 CCABRN CC(=O)N1CCC2(CN(S(=O)(=O)c3ccccc3)C2)C1 ZINC000096202629 389051364 /nfs/dbraw/zinc/05/13/64/389051364.db2.gz YOISZITUVDIAOB-UHFFFAOYSA-N 0 0 294.376 0.930 40 0 CCABRN CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1csnn1 ZINC000096245751 389055956 /nfs/dbraw/zinc/05/59/56/389055956.db2.gz PWLKPVLYTHRBLT-IUCAKERBSA-N 0 0 266.326 0.373 40 0 CCABRN O=C(CCO)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1 ZINC000096246064 389056281 /nfs/dbraw/zinc/05/62/81/389056281.db2.gz YULVSCLLASRULK-WDEREUQCSA-N 0 0 278.308 0.335 40 0 CCABRN COCCN1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1=O ZINC000096244990 389056526 /nfs/dbraw/zinc/05/65/26/389056526.db2.gz CHVSBOLEWROMKU-NEPJUHHUSA-N 0 0 294.376 0.925 40 0 CCABRN COc1nn(C)c2c1CCCN(C(=O)c1cc[nH]n1)C2 ZINC000096254437 389057126 /nfs/dbraw/zinc/05/71/26/389057126.db2.gz IILBDALYPGGCOM-UHFFFAOYSA-N 0 0 275.312 0.740 40 0 CCABRN CC(C)NC(=O)N1C[C@H]2C[C@@H](C(=O)N(C)C)[C@@H](C1)O2 ZINC000096252846 389057215 /nfs/dbraw/zinc/05/72/15/389057215.db2.gz QJDUXZVUYHRGPT-GMTAPVOTSA-N 0 0 269.345 0.282 40 0 CCABRN CS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(Cl)c1 ZINC000096521767 389063960 /nfs/dbraw/zinc/06/39/60/389063960.db2.gz LOUMIOJPEHRLBH-VHSXEESVSA-N 0 0 264.730 0.779 40 0 CCABRN CC(C)Cn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C ZINC000100504294 389071680 /nfs/dbraw/zinc/07/16/80/389071680.db2.gz CEQPWQUIQUZRKV-UHFFFAOYSA-N 0 0 254.315 0.368 40 0 CCABRN CCc1cccc2c1NC(=O)/C2=C1\NC(=S)NC1=O ZINC000101016927 389072245 /nfs/dbraw/zinc/07/22/45/389072245.db2.gz UAOZNPYIEKQUTF-NTMALXAHSA-N 0 0 273.317 0.917 40 0 CCABRN CNC(=O)c1cc(I)c[nH]1 ZINC000115327545 389132196 /nfs/dbraw/zinc/13/21/96/389132196.db2.gz XECWVGLGIBTQIO-UHFFFAOYSA-N 0 0 250.039 0.979 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242400237 389201883 /nfs/dbraw/zinc/20/18/83/389201883.db2.gz ARUFOGVQOWGUHS-WZRBSPASSA-N 0 0 283.349 0.617 40 0 CCABRN O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@]1(CO)C=C[C@@H]2O1 ZINC000229784868 389156891 /nfs/dbraw/zinc/15/68/91/389156891.db2.gz ZXGNECSWSPLTJY-QCQGSNGOSA-N 0 0 285.299 0.488 40 0 CCABRN O=S(=O)(c1cccnc1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257333697 389269824 /nfs/dbraw/zinc/26/98/24/389269824.db2.gz YCQRBSHGNSBTMQ-GFCCVEGCSA-N 0 0 294.336 0.567 40 0 CCABRN CN(C)C(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 ZINC000408975751 389376721 /nfs/dbraw/zinc/37/67/21/389376721.db2.gz MOVNEZFWMKRGAQ-UHFFFAOYSA-N 0 0 296.286 0.979 40 0 CCABRN O=C(Cc1ccccc1)N1CCC(C(=O)NCCO)CC1 ZINC000409021698 389376958 /nfs/dbraw/zinc/37/69/58/389376958.db2.gz UEEYLPNBOAUYAR-UHFFFAOYSA-N 0 0 290.363 0.576 40 0 CCABRN Cc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)c(C)c1 ZINC000000570488 169670607 /nfs/dbraw/zinc/67/06/07/169670607.db2.gz PZFZUTGKFPOSFF-UHFFFAOYSA-N 0 0 290.352 0.954 40 0 CCABRN O=S1(=O)CC[C@H](CN[C@H]2Nc3ccccc3NO2)C1 ZINC000575422658 390840445 /nfs/dbraw/zinc/84/04/45/390840445.db2.gz VTFOCNMTULGKSA-SKDRFNHKSA-N 0 0 283.353 0.764 40 0 CCABRN O=C1Nc2ccccc2N[C@@H]2CS(=O)(=O)C[C@@H]2N1 ZINC000575422914 390840635 /nfs/dbraw/zinc/84/06/35/390840635.db2.gz XSMUIOUQZWLQOF-ZJUUUORDSA-N 0 0 267.310 0.399 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CN(c3ncccn3)CCO2)n1 ZINC000257238735 291973103 /nfs/dbraw/zinc/97/31/03/291973103.db2.gz HMHKLCRAYSAWQM-SNVBAGLBSA-N 0 0 273.296 0.859 40 0 CCABRN O=c1/c(=C/c2ccc3c(c2)OCO3)sc2n1CCN=2 ZINC000003072118 296523094 /nfs/dbraw/zinc/52/30/94/296523094.db2.gz VUWGBSIKENEPII-WDZFZDKYSA-N 0 0 274.301 0.101 40 0 CCABRN COC(=O)[C@@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000036458118 397378750 /nfs/dbraw/zinc/37/87/50/397378750.db2.gz CQIPRSHYISKHFR-SNVBAGLBSA-N 0 0 280.280 0.330 40 0 CCABRN Cc1ccc(C2N=NC(=S)N2n2cnnn2)cc1 ZINC000257173316 397439732 /nfs/dbraw/zinc/43/97/32/397439732.db2.gz JQYWQFXXCUKPPZ-UHFFFAOYSA-N 0 0 259.298 0.840 40 0 CCABRN Cc1ccc(S(=O)(=O)c2cnc(N)nc2N)cc1 ZINC000006244974 292186866 /nfs/dbraw/zinc/18/68/66/292186866.db2.gz VJYJKOHIRJEPPA-UHFFFAOYSA-N 0 0 264.310 0.782 40 0 CCABRN COC(OC)[C@]1(c2ccccc2)NC(=O)N(C)C1=O ZINC000001690527 169743353 /nfs/dbraw/zinc/74/33/53/169743353.db2.gz YMNFYVDTRWZYAY-CYBMUJFWSA-N 0 0 264.281 0.682 40 0 CCABRN CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1O ZINC000004403158 169965665 /nfs/dbraw/zinc/96/56/65/169965665.db2.gz VVSWDMJYIDBTMV-XQZGEAEESA-N 0 0 282.292 0.194 40 0 CCABRN CC1(C)O[C@H]2O[C@@H](CNC(=O)c3ccccc3)[C@H](O)[C@@H]2O1 ZINC000005063304 170062672 /nfs/dbraw/zinc/06/26/72/170062672.db2.gz KSJJBBYXAUEDAV-ZJQBRPOHSA-N 0 0 293.319 0.654 40 0 CCABRN CC(C)C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000005274044 170081573 /nfs/dbraw/zinc/08/15/73/170081573.db2.gz AUEJLPRZGVVDNU-OLZOCXBDSA-N 0 0 294.351 0.878 40 0 endogenous,in-man CCABRN CC1(C)OC[C@H]([C@@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)O1 ZINC000005455018 170100488 /nfs/dbraw/zinc/10/04/88/170100488.db2.gz JWWCLCNPTZHVLF-MBGOZMDMSA-N 0 0 260.286 0.375 40 0 CCABRN CCc1nnc(SCC(=O)NCc2ccco2)n1N ZINC000005581332 170115864 /nfs/dbraw/zinc/11/58/64/170115864.db2.gz WIADFIZANAGSDU-UHFFFAOYSA-N 0 0 281.341 0.556 40 0 CCABRN O=S1(=O)C[C@H](O)[C@H](NC(=S)Nc2ccccc2)C1 ZINC000005672453 170126399 /nfs/dbraw/zinc/12/63/99/170126399.db2.gz DUQSANORCQADLA-ZJUUUORDSA-N 0 0 286.378 0.131 40 0 CCABRN Nc1n[nH]c(SCC(=O)NC(=O)c2ccccc2)n1 ZINC000005731376 170135102 /nfs/dbraw/zinc/13/51/02/170135102.db2.gz QYLHMSQYEVTJRU-UHFFFAOYSA-N 0 0 277.309 0.436 40 0 CCABRN Nc1nnc(SCC(=O)NC[C@H]2CCCO2)s1 ZINC000007536070 170289715 /nfs/dbraw/zinc/28/97/15/170289715.db2.gz LCEVHZXTWIJSTE-ZCFIWIBFSA-N 0 0 274.371 0.508 40 0 CCABRN Cc1cc(C)c(S(=O)(=O)NCC(N)=O)c(C)c1 ZINC000008058051 170316543 /nfs/dbraw/zinc/31/65/43/170316543.db2.gz SYZNXAZFJKTGIU-UHFFFAOYSA-N 0 0 256.327 0.375 40 0 CCABRN Cn1cc(CO)c(NC(=O)c2ccc(F)s2)n1 ZINC000408717914 411809968 /nfs/dbraw/zinc/80/99/68/411809968.db2.gz HSIQUSGVUKENOI-UHFFFAOYSA-N 0 0 255.274 1.365 40 0 CCABRN C[C@@H](O)CNC(=O)CSc1nc2ccccc2[nH]c1=O ZINC000016576425 170701507 /nfs/dbraw/zinc/70/15/07/170701507.db2.gz CQTJSBMJHJOJQC-MRVPVSSYSA-N 0 0 293.348 0.512 40 0 CCABRN CCOC(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C ZINC000016697870 170710000 /nfs/dbraw/zinc/71/00/00/170710000.db2.gz OAFFPKBXWFPANL-VIFPVBQESA-N 0 0 258.318 0.758 40 0 CCABRN O=C(NCCCc1cn[nH]c1)c1cnc2ccccn2c1=O ZINC000019399800 170784225 /nfs/dbraw/zinc/78/42/25/170784225.db2.gz GKXKIPKZXYXWGL-UHFFFAOYSA-N 0 0 297.318 0.780 40 0 CCABRN CCOCCCNC(=O)Cc1c(C)nc(C)[nH]c1=O ZINC000019937490 170933932 /nfs/dbraw/zinc/93/39/32/170933932.db2.gz FPKIXMIAENMFLS-UHFFFAOYSA-N 0 0 267.329 0.472 40 0 CCABRN COCCNC(=O)Cc1ccc2c(c1)OCCO2 ZINC000020447666 171206725 /nfs/dbraw/zinc/20/67/25/171206725.db2.gz XZBCOMWFYCAVDZ-UHFFFAOYSA-N 0 0 251.282 0.763 40 0 CCABRN O=C([O-])CCC[NH2+][C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000020528544 171240071 /nfs/dbraw/zinc/24/00/71/171240071.db2.gz QPIUDLYFSDPRBN-LLVKDONJSA-N 0 0 276.292 0.773 40 0 CCABRN O=C(C[C@H]1NCCNC1=O)Nc1ccc(F)c(F)c1 ZINC000020634703 171268236 /nfs/dbraw/zinc/26/82/36/171268236.db2.gz AAWFIMCBNBVHPW-SNVBAGLBSA-N 0 0 269.251 0.381 40 0 CCABRN CNC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O ZINC000022273684 171383353 /nfs/dbraw/zinc/38/33/53/171383353.db2.gz AMYWIMQSVROTMM-UHFFFAOYSA-N 0 0 270.354 0.815 40 0 CCABRN CCCCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000034407361 171839150 /nfs/dbraw/zinc/83/91/50/171839150.db2.gz GCAZQMVAQZTSRI-UHFFFAOYSA-N 0 0 265.317 0.206 40 0 CCABRN CCOC(=O)C1CCN(C(=O)c2cnsn2)CC1 ZINC000035175403 172028591 /nfs/dbraw/zinc/02/85/91/172028591.db2.gz QZPXBBMQBMTHTM-UHFFFAOYSA-N 0 0 269.326 0.953 40 0 CCABRN CC1(C)CCC[C@@]2(C)[C@@H]1[C@H](O)C=C(CO)[C@]2(O)CO ZINC000035270657 172092839 /nfs/dbraw/zinc/09/28/39/172092839.db2.gz HUZKUSWQRONLOJ-RJZRQDKASA-N 0 0 270.369 0.836 40 0 biogenic,in-vitro CCABRN O=C(CCn1nnc2ccccc2c1=O)Nc1ccon1 ZINC000038679952 174151899 /nfs/dbraw/zinc/15/18/99/174151899.db2.gz FFTMAICGBYXUAW-UHFFFAOYSA-N 0 0 285.263 0.808 40 0 CCABRN CCN(CC)C(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000040168458 174198882 /nfs/dbraw/zinc/19/88/82/174198882.db2.gz VHSFYDROSNVDOL-QMMMGPOBSA-N 0 0 250.389 0.390 40 0 CCABRN CNC(=O)c1cnc(C)nc1CCNC(=O)C1CCCC1 ZINC000072352090 176374538 /nfs/dbraw/zinc/37/45/38/176374538.db2.gz VUCTUZYTFHKBRQ-UHFFFAOYSA-N 0 0 290.367 0.994 40 0 CCABRN NC(=O)CN1CCC[C@@H](c2cccc(-n3ccnc3)n2)C1 ZINC000072355642 176374826 /nfs/dbraw/zinc/37/48/26/176374826.db2.gz DNXNWNJZIFKOOU-GFCCVEGCSA-N 0 0 285.351 0.932 40 0 CCABRN O=C(CN1[C@@H]2CC[C@H]1CC(=O)NC2)NCc1cccs1 ZINC000072373433 176384648 /nfs/dbraw/zinc/38/46/48/176384648.db2.gz SCMVKBZQTCWCAA-WDEREUQCSA-N 0 0 293.392 0.717 40 0 CCABRN CNC(=O)[C@]1(C)CN(Cc2ccnc(C)n2)CCO1 ZINC000072379738 176386453 /nfs/dbraw/zinc/38/64/53/176386453.db2.gz KWIODSQDMKGKRW-ZDUSSCGKSA-N 0 0 264.329 0.122 40 0 CCABRN COCCC(=O)N1CC[C@H](c2ccnc(N)n2)C1 ZINC000072383343 176388618 /nfs/dbraw/zinc/38/86/18/176388618.db2.gz WTKZHUWSTDKURJ-VIFPVBQESA-N 0 0 250.302 0.411 40 0 CCABRN CN(C)c1cccc([C@@H]2CN(CC(N)=O)CCO2)n1 ZINC000072385018 176389166 /nfs/dbraw/zinc/38/91/66/176389166.db2.gz UHHDSXSERLLMHR-NSHDSACASA-N 0 0 264.329 0.006 40 0 CCABRN O=S(=O)(c1cccnc1)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000072386077 176391104 /nfs/dbraw/zinc/39/11/04/176391104.db2.gz QTGZEIGVWZJRQK-SNVBAGLBSA-N 0 0 278.337 0.983 40 0 CCABRN Cc1nc([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)no1 ZINC000072386241 176391835 /nfs/dbraw/zinc/39/18/35/176391835.db2.gz HPSCJGYFRJQCQT-VIFPVBQESA-N 0 0 297.340 0.637 40 0 CCABRN Cc1nc([C@@H]2CCN2S(C)(=O)=O)cc(N(C)C)n1 ZINC000072387467 176392576 /nfs/dbraw/zinc/39/25/76/176392576.db2.gz QDGQWHAQXRKKJL-JTQLQIEISA-N 0 0 270.358 0.557 40 0 CCABRN Cn1nccc1CN1CCO[C@H](C(=O)NC2CCCC2)C1 ZINC000072392164 176393926 /nfs/dbraw/zinc/39/39/26/176393926.db2.gz AXKQTZVWMWDXSV-AWEZNQCLSA-N 0 0 292.383 0.680 40 0 CCABRN CCc1ncc(CN2CCN(CCOC)CC2)cn1 ZINC000072397862 176395647 /nfs/dbraw/zinc/39/56/47/176395647.db2.gz LVFSRUBMLHUVDM-UHFFFAOYSA-N 0 0 264.373 0.803 40 0 CCABRN CC(C)NC(=O)OC[C@@](C)(COC(N)=O)C[C@@H](C)O ZINC000077293445 177250131 /nfs/dbraw/zinc/25/01/31/177250131.db2.gz NDWLQBKONOLZFQ-BXKDBHETSA-N 0 0 276.333 0.994 40 0 in-vitro CCABRN CCCn1nccc1C(=O)NCCCN1CCOCC1 ZINC000028222534 544419692 /nfs/dbraw/zinc/41/96/92/544419692.db2.gz MZEQCVMFJHNKBV-UHFFFAOYSA-N 0 0 280.372 0.745 40 0 CCABRN CN1C(=O)CC[C@H]1C(=O)NCc1nc2cc(F)ccc2[nH]1 ZINC000187369754 544782310 /nfs/dbraw/zinc/78/23/10/544782310.db2.gz CJUJZSCVKOSXCV-NSHDSACASA-N 0 0 290.298 0.939 40 0 CCABRN CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC)[C@H]1O ZINC000039945583 260134911 /nfs/dbraw/zinc/13/49/11/260134911.db2.gz KCXVHILKGUDBTH-RHTUOURWSA-N 0 0 296.319 0.848 40 0 CCABRN CC(=O)N1CCO[C@@H]2CN(c3ncccn3)CC[C@@H]2C1 ZINC000096249844 277000653 /nfs/dbraw/zinc/00/06/53/277000653.db2.gz QFWGXFWGXTXWCY-CHWSQXEVSA-N 0 0 276.340 0.550 40 0 CCABRN CC(=O)N1CCn2cc(C(=O)N3CC(F)(F)C3)nc2[C@H]1C ZINC000306124334 277013607 /nfs/dbraw/zinc/01/36/07/277013607.db2.gz BMVFNSPVLMPARU-MRVPVSSYSA-N 0 0 298.293 0.897 40 0 CCABRN CNC(=O)[C@H]1NCCc2cc(OC)c(OC)cc21 ZINC000004994386 277254381 /nfs/dbraw/zinc/25/43/81/277254381.db2.gz DBXPTZPQXJEWPY-LBPRGKRZSA-N 0 0 250.298 0.637 40 0 CCABRN CC(=O)N1CCC[C@@H]1c1nnc2n1CCN(C(C)=O)CC2 ZINC000072372757 278017268 /nfs/dbraw/zinc/01/72/68/278017268.db2.gz AAGFWKLKLYBIHA-GFCCVEGCSA-N 0 0 291.355 0.366 40 0 CCABRN CC(C)(C)OC(=O)N1CCN2CCNC(=O)[C@@H]2C1 ZINC000091304113 278400629 /nfs/dbraw/zinc/40/06/29/278400629.db2.gz WBICUXWLVLRGDT-VIFPVBQESA-N 0 0 255.318 0.038 40 0 CCABRN CCCN1C(=S)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005430835 278801502 /nfs/dbraw/zinc/80/15/02/278801502.db2.gz FGCRZISUIGLHFA-RNFRBKRXSA-N 0 0 251.398 0.896 40 0 CCABRN CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1 ZINC000002083270 281416906 /nfs/dbraw/zinc/41/69/06/281416906.db2.gz KEJGAYKWRDILTF-KBDSZGMXSA-N 0 0 260.286 0.375 40 0 CCABRN CC[C@H]1N(S(=O)(=O)N(C)C)CCC[C@]12CCC(=O)N2 ZINC000096070420 288354367 /nfs/dbraw/zinc/35/43/67/288354367.db2.gz NSFNLOIKXXUIDB-PWSUYJOCSA-N 0 0 289.401 0.316 40 0 CCABRN CN1c2ncccc2CN(C2COC2)CC[C@H]1CO ZINC000225493042 290322357 /nfs/dbraw/zinc/32/23/57/290322357.db2.gz AXYZDYNXXKZSTP-LBPRGKRZSA-N 0 0 263.341 0.483 40 0 biogenic,in-vitro CCABRN Cc1nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c(=S)n1C ZINC000004690131 293801754 /nfs/dbraw/zinc/80/17/54/293801754.db2.gz AYYZZHSYJJJJME-XVYDVKMFSA-N 0 0 255.299 0.515 40 0 CCABRN O=S(=O)([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000256028231 304769985 /nfs/dbraw/zinc/76/99/85/304769985.db2.gz ZKJNKINMBAFBRX-SNVBAGLBSA-N 0 0 266.384 0.921 40 0 CCABRN Cc1n[nH]c(C)c1CC(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257340883 302477990 /nfs/dbraw/zinc/47/79/90/302477990.db2.gz ZHXQLXJVJAHKCE-CYBMUJFWSA-N 0 0 289.339 0.892 40 0 CCABRN Cc1nc([C@H]2COCCN2Cc2cnccn2)cc(=O)[nH]1 ZINC000257262657 302612705 /nfs/dbraw/zinc/61/27/05/302612705.db2.gz LMHDCMMVUKQGHQ-CYBMUJFWSA-N 0 0 287.323 0.854 40 0 CCABRN [NH3+]CCCC[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O ZINC000002556648 303375777 /nfs/dbraw/zinc/37/57/77/303375777.db2.gz SDRCIRRZUWHXAV-NSHDSACASA-N 0 0 276.292 0.865 40 0 CCABRN O=C(Cn1cccn1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257210328 303661638 /nfs/dbraw/zinc/66/16/38/303661638.db2.gz BUCMVSGNSODLDQ-AAEUAGOBSA-N 0 0 265.313 0.026 40 0 CCABRN CN([C@@H](C(=O)NC1CC1)c1ccccc1)S(C)(=O)=O ZINC000224904500 327939194 /nfs/dbraw/zinc/93/91/94/327939194.db2.gz NUGFQXYQZSUBSK-GFCCVEGCSA-N 0 0 282.365 0.898 40 0 CCABRN CCCC(=O)NCCCNC(=O)c1cnccn1 ZINC000004985436 519873089 /nfs/dbraw/zinc/87/30/89/519873089.db2.gz YZMVHCSYDXJQIL-UHFFFAOYSA-N 0 0 250.302 0.513 40 0 CCABRN CCN1CCOC(=O)[C@H]1CC(=O)NCc1ccccc1 ZINC000054670563 521702285 /nfs/dbraw/zinc/70/22/85/521702285.db2.gz XFFUZTVVSJBHAO-CYBMUJFWSA-N 0 0 276.336 0.940 40 0 CCABRN Cc1nnc(SCC(=O)NCc2ccco2)n1N ZINC000005581330 230369598 /nfs/dbraw/zinc/36/95/98/230369598.db2.gz VFELWMRMFXYTHT-UHFFFAOYSA-N 0 0 267.314 0.302 40 0 CCABRN C[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F ZINC000095620258 185016530 /nfs/dbraw/zinc/01/65/30/185016530.db2.gz ARYFGXHPYBPFCG-BQBZGAKWSA-N 0 0 289.275 0.257 40 0 CCABRN COCC(=O)N1CCc2ncnc(OC)c2CC1 ZINC000096058750 185078705 /nfs/dbraw/zinc/07/87/05/185078705.db2.gz UYFBVXLBTOIUGC-UHFFFAOYSA-N 0 0 251.286 0.059 40 0 CCABRN COCC(=O)N1Cc2cnn(C)c2[C@@H](COCC2CC2)C1 ZINC000096060124 185080019 /nfs/dbraw/zinc/08/00/19/185080019.db2.gz XUJIFVRWOLVYTO-CYBMUJFWSA-N 0 0 293.367 0.919 40 0 CCABRN CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 ZINC000096060103 185080170 /nfs/dbraw/zinc/08/01/70/185080170.db2.gz CYOQITRXLOHKPQ-LLVKDONJSA-N 0 0 299.396 0.848 40 0 CCABRN COC[C@H]1CN(Cc2cnn(C)c2)Cc2cn(C)nc21 ZINC000096059807 185080667 /nfs/dbraw/zinc/08/06/67/185080667.db2.gz IXQCPEGIYLFKRX-CYBMUJFWSA-N 0 0 275.356 0.899 40 0 CCABRN Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccccn2)cn1 ZINC000096061624 185083405 /nfs/dbraw/zinc/08/34/05/185083405.db2.gz XGORCGFNEPEGLY-UONOGXRCSA-N 0 0 286.335 0.633 40 0 CCABRN O=C(CO)N1CCC[C@@]2(C[C@@H](Nc3cccnc3)CO2)C1 ZINC000096073862 185087789 /nfs/dbraw/zinc/08/77/89/185087789.db2.gz NMQGIJUYNGKKJX-UKRRQHHQSA-N 0 0 291.351 0.636 40 0 CCABRN CS(=O)(=O)N1CCC[C@]2(C[C@H](n3cnnc3)CO2)C1 ZINC000096073848 185088628 /nfs/dbraw/zinc/08/86/28/185088628.db2.gz SNWPKEJDJGYXBE-QWRGUYRKSA-N 0 0 286.357 0.034 40 0 CCABRN CN(C)C(=O)NC[C@@H]1CC2(CN(c3nncs3)C2)CO1 ZINC000096078070 185089246 /nfs/dbraw/zinc/08/92/46/185089246.db2.gz GXALQLITAWQFNV-VIFPVBQESA-N 0 0 297.384 0.405 40 0 CCABRN COc1cccc(CC(=O)N2CC[C@H]3NC(=O)C[C@H]32)c1 ZINC000096081139 185091112 /nfs/dbraw/zinc/09/11/12/185091112.db2.gz OFVAGCIFJQLAID-CHWSQXEVSA-N 0 0 274.320 0.727 40 0 CCABRN CC(C)c1ccccc1NC(=O)C(=O)NCCO ZINC000097074679 349625828 /nfs/dbraw/zinc/62/58/28/349625828.db2.gz GFJVTTYHUQKALP-UHFFFAOYSA-N 0 0 250.298 0.857 40 0 CCABRN CN(C)S(=O)(=O)c1ccc2c(c1)O[C@H]1C=NN[C@@H]1N2 ZINC000255188222 282165129 /nfs/dbraw/zinc/16/51/29/282165129.db2.gz JAGVHXBKBMRPFQ-QWRGUYRKSA-N 0 0 282.325 0.025 40 0 CCABRN COc1ccc(-n2ccn3c(=O)[nH]nc3c2=O)cc1 ZINC000102176354 349675654 /nfs/dbraw/zinc/67/56/54/349675654.db2.gz VNJAGRFEENVCOI-UHFFFAOYSA-N 0 0 258.237 0.182 40 0 CCABRN CCCn1[nH]cc/c1=N\C(=O)CN1CCC[C@H]1CO ZINC000102730509 349683171 /nfs/dbraw/zinc/68/31/71/349683171.db2.gz UWDKEEMJDQEPMM-NUFCYMDASA-N 0 0 266.345 0.110 40 0 CCABRN CC(C)N1CC[C@@H](NC(=O)c2ncccc2O)C1=O ZINC000114799756 349839355 /nfs/dbraw/zinc/83/93/55/349839355.db2.gz AKHQVSDHVZYYDW-SECBINFHSA-N 0 0 263.297 0.526 40 0 CCABRN CNc1cc(C(F)(F)F)nc(NCCCO)n1 ZINC000328963864 529834733 /nfs/dbraw/zinc/83/47/33/529834733.db2.gz BSDAKPSQQQHBRY-UHFFFAOYSA-N 0 0 250.224 0.175 40 0 CCABRN CNC(=O)[C@@]1(C)CN(c2ccc(C)nn2)CCO1 ZINC000072382126 136481074 /nfs/dbraw/zinc/48/10/74/136481074.db2.gz FXEGMTSTTCZLPS-GFCCVEGCSA-N 0 0 250.302 0.126 40 0 CCABRN Cc1ccc(-n2ncc3c2ncn(N)c3=O)c(C)c1 ZINC000085397889 179050433 /nfs/dbraw/zinc/05/04/33/179050433.db2.gz MQDJHFLDYNKQPV-UHFFFAOYSA-N 0 0 255.281 0.913 40 0 CCABRN CS(=O)(=O)Oc1nncc(-c2ccccc2)n1 ZINC000001653710 347959828 /nfs/dbraw/zinc/95/98/28/347959828.db2.gz HMWLWBGNOCFFPP-UHFFFAOYSA-N 0 0 251.267 0.877 40 0 CCABRN Nc1nc(N)c(N)c(Nc2ccc(CCO)cc2)n1 ZINC000001681560 347960100 /nfs/dbraw/zinc/96/01/00/347960100.db2.gz BUUMRZQHOALKLR-UHFFFAOYSA-N 0 0 260.301 0.502 40 0 CCABRN CC(N)=CC(=O)OCCCCOC(=O)C=C(C)N ZINC000002527956 347968813 /nfs/dbraw/zinc/96/88/13/347968813.db2.gz DFUXQARZEWMFLQ-FKJILZIQSA-N 0 0 256.302 0.578 40 0 CCABRN CCN(CC)c1nc2nonc2nc1N1CCOCC1 ZINC000003021110 347977211 /nfs/dbraw/zinc/97/72/11/347977211.db2.gz RBJAUHHIWAULEG-UHFFFAOYSA-N 0 0 278.316 0.696 40 0 CCABRN O=C([C@H]1CCCN(C(=O)c2cnccn2)C1)N1CCCC1 ZINC000000329859 347945196 /nfs/dbraw/zinc/94/51/96/347945196.db2.gz IMXAHKFBIJGBDI-LBPRGKRZSA-N 0 0 288.351 0.951 40 0 CCABRN OC[C@@H]1O[C@H](n2cnc3c2ncnc3Cl)C[C@H]1O ZINC000000402818 347946928 /nfs/dbraw/zinc/94/69/28/347946928.db2.gz PGEULCIODBNODW-VQVTYTSYSA-N 0 0 270.676 0.120 40 0 CCABRN COc1ccc2c(c1)[nH]cc(NC(=O)NCCO)c2=O ZINC000013566014 348027600 /nfs/dbraw/zinc/02/76/00/348027600.db2.gz STNVBLFQYHCQKH-UHFFFAOYSA-N 0 0 277.280 0.651 40 0 CCABRN COc1cc(OC)c(OC)cc1C[C@@H]([NH3+])C(=O)[O-] ZINC000003679840 347985918 /nfs/dbraw/zinc/98/59/18/347985918.db2.gz UDNVWGVLPKFPLE-MRVPVSSYSA-N 0 0 255.270 0.667 40 0 biogenic CCABRN Cc1cccc(NC(=O)C[C@H]([NH2+]C[C@@H](C)O)C(=O)[O-])c1 ZINC000004279950 347992507 /nfs/dbraw/zinc/99/25/07/347992507.db2.gz OPGJMWUIEGIQJZ-PWSUYJOCSA-N 0 0 280.324 0.747 40 0 CCABRN C[C@@H]1C[C@@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O ZINC000004791847 348000274 /nfs/dbraw/zinc/00/02/74/348000274.db2.gz NFDQYBUVHVRNNY-ORXWAGORSA-N 0 0 297.351 0.156 40 0 CCABRN O=C(Cn1cnnn1)Nc1nc2ccccc2s1 ZINC000007767088 348008643 /nfs/dbraw/zinc/00/86/43/348008643.db2.gz HLFWTBYBZMSSSA-UHFFFAOYSA-N 0 0 260.282 0.922 40 0 CCABRN COC(=O)[C@@H]1C[C@@H]2C[C@@H](C[C@H](C(=O)OC)C2=O)C1=O ZINC000012656246 348020763 /nfs/dbraw/zinc/02/07/63/348020763.db2.gz NVJWINZXUQDIDN-XSPKLOCKSA-N 0 0 268.265 0.133 40 0 CCABRN CCc1noc(C)c1C(=O)N[C@H](C)Cn1cncn1 ZINC000019521265 348064917 /nfs/dbraw/zinc/06/49/17/348064917.db2.gz TXWWHQLCPAZVTL-MRVPVSSYSA-N 0 0 263.301 0.955 40 0 CCABRN C[C@@H](C(=O)NCc1ccco1)N1CCN(C)CC1 ZINC000019624595 348066059 /nfs/dbraw/zinc/06/60/59/348066059.db2.gz KDHSLKRMSXNJFZ-NSHDSACASA-N 0 0 251.330 0.532 40 0 CCABRN CC(=O)N1CC(C(=O)NCCc2c(C)nn(C)c2C)C1 ZINC000019747544 348069333 /nfs/dbraw/zinc/06/93/33/348069333.db2.gz SDEAMMNSFRBIJA-UHFFFAOYSA-N 0 0 278.356 0.174 40 0 CCABRN CCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000020041905 348075884 /nfs/dbraw/zinc/07/58/84/348075884.db2.gz OLSFXJBDGSBRPG-LBPRGKRZSA-N 0 0 298.364 0.740 40 0 CCABRN CC(C)CCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000014831050 348036548 /nfs/dbraw/zinc/03/65/48/348036548.db2.gz GWGUPRHKKJJNRE-XCCSTKFXSA-N 0 0 290.363 0.956 40 0 CCABRN C[C@@H](NC(=O)c1ccco1)C(=O)NC1=NCCS1 ZINC000016807974 348051291 /nfs/dbraw/zinc/05/12/91/348051291.db2.gz QVXHWQLUANFUTM-SSDOTTSWSA-N 0 0 267.310 0.617 40 0 CCABRN O=C(/C=C\c1ccc(Cl)cc1)NC[C@H](O)CO ZINC000016980309 348051758 /nfs/dbraw/zinc/05/17/58/348051758.db2.gz CJBXEOMUTIFZMI-UUSYTGMJSA-N 0 0 255.701 0.823 40 0 CCABRN CCc1nc2n(n1)[C@@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2 ZINC000017023175 348052699 /nfs/dbraw/zinc/05/26/99/348052699.db2.gz JWHOVMXFTRWHSI-RKDXNWHRSA-N 0 0 293.327 0.019 40 0 CCABRN O=C(NCc1cccnc1)C1=CCN(C(=O)C2CC2)C1 ZINC000019339647 348059622 /nfs/dbraw/zinc/05/96/22/348059622.db2.gz DOPVRSRDJMAUMI-UHFFFAOYSA-N 0 0 271.320 0.876 40 0 CCABRN O=C(CCN1C(=O)CCC1=O)N1CCOc2ccccc21 ZINC000030577019 348118969 /nfs/dbraw/zinc/11/89/69/348118969.db2.gz JINARIRLAQBWKH-UHFFFAOYSA-N 0 0 288.303 0.951 40 0 CCABRN COC(=O)CCN(C(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000032641510 348136141 /nfs/dbraw/zinc/13/61/41/348136141.db2.gz NHHHGMSILSDFAZ-JTQLQIEISA-N 0 0 291.369 0.221 40 0 CCABRN C[NH2+]C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000038852713 348228168 /nfs/dbraw/zinc/22/81/68/348228168.db2.gz BURBUFWJXKXRGK-JTQLQIEISA-N 0 0 252.270 0.585 40 0 CCABRN COC(=O)Cn1nc2c3c(C)c(C)sc3ncn2c1=O ZINC000057467153 348610239 /nfs/dbraw/zinc/61/02/39/348610239.db2.gz ZKNQXHJJMMQUMU-UHFFFAOYSA-N 0 0 292.320 0.896 40 0 CCABRN Cn1c2ccccc2n2c(=O)n(CC(=O)NC3CC3)nc12 ZINC000057467195 348610484 /nfs/dbraw/zinc/61/04/84/348610484.db2.gz XOKKRBZVNWNELJ-UHFFFAOYSA-N 0 0 285.307 0.266 40 0 CCABRN CC(C)N1C(=O)CO[C@H]2CN(C(=O)c3ccncc3)C[C@H]21 ZINC000067897567 348789157 /nfs/dbraw/zinc/78/91/57/348789157.db2.gz POTOAOYQBGATRK-OLZOCXBDSA-N 0 0 289.335 0.542 40 0 biogenic,in-vitro CCABRN CNS(=O)(=O)c1ccc(CCC(=O)NC2CC2)cc1 ZINC000069526485 348849949 /nfs/dbraw/zinc/84/99/49/348849949.db2.gz SBMLUFPYECVHQM-UHFFFAOYSA-N 0 0 282.365 0.806 40 0 CCABRN CCS(=O)(=O)Nc1cc(S(=O)(=O)NC)ccc1C ZINC000081571210 349275514 /nfs/dbraw/zinc/27/55/14/349275514.db2.gz BVPRFHBATWJJQZ-UHFFFAOYSA-N 0 0 292.382 0.665 40 0 CCABRN OC1CN(c2ncncc2I)C1 ZINC000083813903 349311824 /nfs/dbraw/zinc/31/18/24/349311824.db2.gz LIBQEZXWVLLZAU-UHFFFAOYSA-N 0 0 277.065 0.262 40 0 CCABRN O=C(OC1CCC(O)CC1)[C@H](CO)NOc1ccccc1 ZINC000255187416 352541721 /nfs/dbraw/zinc/54/17/21/352541721.db2.gz DJYQBHKBHPKEEL-YIZWMMSDSA-N 0 0 295.335 0.778 40 0 CCABRN CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O ZINC000145181795 350464877 /nfs/dbraw/zinc/46/48/77/350464877.db2.gz UKHJYNJLXQXFTI-JTDRMQGGSA-N 0 0 268.309 0.685 40 0 biogenic,in-vitro CCABRN CC(=O)c1ccc(N(C)C[C@H](O)CN2CCOCC2)nc1 ZINC000181210220 351307352 /nfs/dbraw/zinc/30/73/52/351307352.db2.gz MRQUWSFAUNNKGN-AWEZNQCLSA-N 0 0 293.367 0.414 40 0 CCABRN O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cn[nH]c1 ZINC000122699817 187046760 /nfs/dbraw/zinc/04/67/60/187046760.db2.gz QOPDPIDPSGAKGD-UHFFFAOYSA-N 0 0 257.253 0.691 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218010972 351953147 /nfs/dbraw/zinc/95/31/47/351953147.db2.gz YOIZTBSOSVVTPG-NTZNESFSSA-N 0 0 283.349 0.458 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218087399 351954498 /nfs/dbraw/zinc/95/44/98/351954498.db2.gz OLBFCRMJUGVDBM-LOWVWBTDSA-N 0 0 299.348 0.378 40 0 CCABRN CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCCO ZINC000222897721 351984377 /nfs/dbraw/zinc/98/43/77/351984377.db2.gz COKRZBMBAOFXCZ-JTQLQIEISA-N 0 0 282.315 0.671 40 0 CCABRN C[C@H]1[C@H]([NH3+])C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778470 352013971 /nfs/dbraw/zinc/01/39/71/352013971.db2.gz JOLUGHJPRCCJCV-LSJOCFKGSA-N 0 0 250.302 0.125 40 0 CCABRN Cc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1C ZINC000225962123 352018633 /nfs/dbraw/zinc/01/86/33/352018633.db2.gz SKLKVOPYFCTPEH-UHFFFAOYSA-N 0 0 299.396 0.980 40 0 CCABRN C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000245226900 352317279 /nfs/dbraw/zinc/31/72/79/352317279.db2.gz RJUXDYWRNZACOM-VZAMPYOESA-N 0 0 285.299 0.882 40 0 CCABRN C[C@@H]1NCCn2cc(C(=O)NCc3ccccn3)nc21 ZINC000247970892 352427984 /nfs/dbraw/zinc/42/79/84/352427984.db2.gz SFFGIZJNQOQMOH-JTQLQIEISA-N 0 0 271.324 0.872 40 0 CCABRN CC(=O)N1Cc2ncn(C)c2[C@H](C(=O)NCC2CCC2)C1 ZINC000248050420 352429945 /nfs/dbraw/zinc/42/99/45/352429945.db2.gz QUMLNXOUWTVBMT-GFCCVEGCSA-N 0 0 290.367 0.782 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCCN1c1cnccn1 ZINC000257242574 352551909 /nfs/dbraw/zinc/55/19/09/352551909.db2.gz IDDWIRWLMTWBEK-VIFPVBQESA-N 0 0 293.352 0.945 40 0 CCABRN CS(=O)(=O)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 ZINC000306131264 354172776 /nfs/dbraw/zinc/17/27/76/354172776.db2.gz JZLCOCYZOLSMHT-XQQFMLRXSA-N 0 0 298.364 0.257 40 0 CCABRN CN1C[C@@H](C(=O)N[C@H]2CCCc3c2cnn3C)CC1=O ZINC000047491172 283191343 /nfs/dbraw/zinc/19/13/43/283191343.db2.gz AOYYPXHGNWWWNR-ONGXEEELSA-N 0 0 276.340 0.392 40 0 CCABRN CC(C)Nc1cc(-c2ccccn2)nc(N[C@@H](C)CO)n1 ZINC000328973645 202135059 /nfs/dbraw/zinc/13/50/59/202135059.db2.gz FBYZVIXKULYZQC-NSHDSACASA-N 0 0 287.367 0.995 40 0 CCABRN CNC(=O)N[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC ZINC000005124839 290518928 /nfs/dbraw/zinc/51/89/28/290518928.db2.gz LSNXEDYXKIMDLH-CABZTGNLSA-N 0 0 276.296 0.038 40 0 CCABRN COC(=O)C[C@H]1CCC2(OCCO2)[C@@]1(C)C(=O)OC ZINC000001615929 291156121 /nfs/dbraw/zinc/15/61/21/291156121.db2.gz PHRYXGMMIMYDCT-BXKDBHETSA-N 0 0 272.297 0.882 40 0 CCABRN COCC(=O)N1CC2(C1)C[C@H](Oc1cnccn1)CCO2 ZINC000575403766 359042748 /nfs/dbraw/zinc/04/27/48/359042748.db2.gz KGAKFNSONJNPPX-LLVKDONJSA-N 0 0 293.323 0.262 40 0 CCABRN O=C(CC1CC1)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575403065 359042860 /nfs/dbraw/zinc/04/28/60/359042860.db2.gz CMKFLQDEAHTJJE-MGPQQGTHSA-N 0 0 292.379 0.882 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@@H](C(=O)NCCOC)C1 ZINC000575406306 359043772 /nfs/dbraw/zinc/04/37/72/359043772.db2.gz ZPBYTHDBIJVKFY-GFCCVEGCSA-N 0 0 294.355 0.329 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(C(=O)c1ccccn1)C2 ZINC000585094762 359246516 /nfs/dbraw/zinc/24/65/16/359246516.db2.gz LQFJBVORBBPRNG-SNVBAGLBSA-N 0 0 272.308 0.375 40 0 CCABRN CO[C@@H]1CCN(C(=O)c2cccnc2C)C[C@H]1CC(N)=O ZINC000585279530 359259393 /nfs/dbraw/zinc/25/93/93/359259393.db2.gz ZJILWVPLXRMOJY-DGCLKSJQSA-N 0 0 291.351 0.743 40 0 CCABRN CN1C(=O)c2cccn2[C@@H]2CN(C(=O)C3CC(O)C3)C[C@@H]21 ZINC000585109851 359249290 /nfs/dbraw/zinc/24/92/90/359249290.db2.gz AUDKDUZDJDEGDU-XYJRBWASSA-N 0 0 289.335 0.097 40 0 CCABRN CNC(=O)C[C@@H]1CN(Cc2ccncc2)Cc2ccnn21 ZINC000585112202 359250424 /nfs/dbraw/zinc/25/04/24/359250424.db2.gz MWXYEWKJZABMSK-CQSZACIVSA-N 0 0 285.351 0.971 40 0 CCABRN COC[C@@H]1c2c(cnn2C)CCN1C(=O)C1CC(O)C1 ZINC000585110964 359250748 /nfs/dbraw/zinc/25/07/48/359250748.db2.gz IKRODOAQIUFIJE-HTAVTVPLSA-N 0 0 279.340 0.263 40 0 CCABRN CS(=O)(=O)NC[C@@H]1CN(CC2CCC2)Cc2ccnn21 ZINC000585112718 359250786 /nfs/dbraw/zinc/25/07/86/359250786.db2.gz UJMMGJRHCVGWQP-CYBMUJFWSA-N 0 0 298.412 0.589 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ncoc1C ZINC000585277474 359259645 /nfs/dbraw/zinc/25/96/45/359259645.db2.gz MAXKFATVVUEQKE-ZDUSSCGKSA-N 0 0 281.312 0.480 40 0 CCABRN Cc1ccc(OC[C@]2(O)CC[N@H+](CC(=O)[O-])C2)cc1 ZINC000585268897 359255202 /nfs/dbraw/zinc/25/52/02/359255202.db2.gz CXRIBVJTMMRLOO-AWEZNQCLSA-N 0 0 265.309 0.895 40 0 CCABRN CO[C@@H]1COC[C@@H](CNC(=O)c2cc(C)oc2C)[C@@H]1O ZINC000585284525 359260266 /nfs/dbraw/zinc/26/02/66/359260266.db2.gz JGUWWUKNEIIVIR-RTXFEEFZSA-N 0 0 283.324 0.649 40 0 CCABRN CCCn1nccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1O ZINC000585286561 359260706 /nfs/dbraw/zinc/26/07/06/359260706.db2.gz LHZHFWYDECZVQL-RTXFEEFZSA-N 0 0 297.355 0.045 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/c2cnn(C)c2)[C@H]1O ZINC000585290179 359262037 /nfs/dbraw/zinc/26/20/37/359262037.db2.gz NUNYKDSPMIETJN-AZTXLIBOSA-N 0 0 293.367 0.820 40 0 CCABRN COc1ccc(CN(C)[C@@H]2COC[C@@H](O)[C@H]2O)cc1F ZINC000585290794 359262049 /nfs/dbraw/zinc/26/20/49/359262049.db2.gz FZEBQGJYKQGWJG-BZPMIXESSA-N 0 0 285.315 0.387 40 0 CCABRN CCCN(Cc1[nH]c(CC)nc1C)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290314 359262214 /nfs/dbraw/zinc/26/22/14/359262214.db2.gz BLOFPTOOVVYVOE-NFAWXSAZSA-N 0 0 297.399 0.613 40 0 CCABRN O=C(c1ccncn1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585289938 359262349 /nfs/dbraw/zinc/26/23/49/359262349.db2.gz XYMGEONOEFRIDG-CYBMUJFWSA-N 0 0 261.281 0.441 40 0 CCABRN NNc1ccc(Br)cc1-c1nc(N)nc(N)n1 ZINC000001710624 283532519 /nfs/dbraw/zinc/53/25/19/283532519.db2.gz OJPMICYQGVOACY-UHFFFAOYSA-N 0 0 296.132 0.751 40 0 CCABRN C[C@H]1OCC[C@H]1[S@@](=O)CC(=O)N1CCCCC1 ZINC000179105135 189170053 /nfs/dbraw/zinc/17/00/53/189170053.db2.gz RETPAQJCPWPQKY-AGKHESDQSA-N 0 0 259.371 0.925 40 0 CCABRN C[C@H](O)CS(=O)(=O)CC(=O)N1c2ccccc2C[C@H]1C ZINC000331332686 203730825 /nfs/dbraw/zinc/73/08/25/203730825.db2.gz HZZHGAFVQNHZPU-MNOVXSKESA-N 0 0 297.376 0.760 40 0 CCABRN COc1ccccc1NC=c1sc2ncnn2c1=O ZINC000256055751 190006196 /nfs/dbraw/zinc/00/61/96/190006196.db2.gz RWZAFQUNHJMLRM-POHAHGRESA-N 0 0 274.305 0.729 40 0 CCABRN Cc1c[nH]nc1C[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000257202116 190010666 /nfs/dbraw/zinc/01/06/66/190010666.db2.gz AKNQJKUIULDNQV-NSHDSACASA-N 0 0 286.401 0.779 40 0 CCABRN COc1ccc(CN2CCO[C@@](C)(C(N)=O)C2)c(F)c1 ZINC000257207237 190011349 /nfs/dbraw/zinc/01/13/49/190011349.db2.gz BGYVDXIPOMSJQO-CQSZACIVSA-N 0 0 282.315 0.911 40 0 CCABRN O[C@H]1CCCOC12CCN(Cc1cnccn1)CC2 ZINC000257206081 190011690 /nfs/dbraw/zinc/01/16/90/190011690.db2.gz BBTCJOVEQYAFCQ-ZDUSSCGKSA-N 0 0 263.341 0.983 40 0 CCABRN O[C@@H]1CCCOC12CCN(Cc1cnccn1)CC2 ZINC000257206080 190011753 /nfs/dbraw/zinc/01/17/53/190011753.db2.gz BBTCJOVEQYAFCQ-CYBMUJFWSA-N 0 0 263.341 0.983 40 0 CCABRN Cc1ccn(CCC(=O)N2CCOC[C@@H]2c2cc[nH]n2)n1 ZINC000257214719 190012954 /nfs/dbraw/zinc/01/29/54/190012954.db2.gz CNEOUGNGWMAPKV-CYBMUJFWSA-N 0 0 289.339 0.905 40 0 CCABRN OCCc1cc([C@@H]2CCN(c3ncccn3)C2)no1 ZINC000257228792 190016028 /nfs/dbraw/zinc/01/60/28/190016028.db2.gz FVFZOOWNIMNOCQ-SNVBAGLBSA-N 0 0 260.297 0.993 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1ccncc1 ZINC000257230229 190016159 /nfs/dbraw/zinc/01/61/59/190016159.db2.gz GBJKNPQWJPVYFH-ZDUSSCGKSA-N 0 0 290.367 0.362 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@H](c3cnco3)C2)c1 ZINC000257230267 190016345 /nfs/dbraw/zinc/01/63/45/190016345.db2.gz GBNINIYBSVLDJY-JTQLQIEISA-N 0 0 296.352 0.976 40 0 CCABRN O=C(c1ncccn1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257228202 190016525 /nfs/dbraw/zinc/01/65/25/190016525.db2.gz FSUHEQBXSUNKBK-ZDUSSCGKSA-N 0 0 299.334 0.740 40 0 CCABRN O=C(c1cnccn1)N1CCC[C@H]1c1ccnc(=O)[nH]1 ZINC000257253281 190020528 /nfs/dbraw/zinc/02/05/28/190020528.db2.gz JYGCWRQIAPTTNI-NSHDSACASA-N 0 0 271.280 0.950 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2ccncc2)[C@H]1O ZINC000257239489 190017507 /nfs/dbraw/zinc/01/75/07/190017507.db2.gz HPMSMQWGIKDWPV-IJLUTSLNSA-N 0 0 250.298 0.740 40 0 CCABRN Cc1cnc([C@H]2CN(C(=O)c3cnccn3)CCO2)cn1 ZINC000257255769 190020991 /nfs/dbraw/zinc/02/09/91/190020991.db2.gz KITSTEFJISMMDR-CYBMUJFWSA-N 0 0 285.307 0.789 40 0 CCABRN CC(=O)N1CCN(Cc2cccc(C)n2)C[C@H](C(N)=O)C1 ZINC000257258799 190021527 /nfs/dbraw/zinc/02/15/27/190021527.db2.gz KVPFVXLXELMEOV-ZDUSSCGKSA-N 0 0 290.367 0.156 40 0 CCABRN CC(=O)N1CCN(Cc2cccc(C)n2)C[C@@H](C(N)=O)C1 ZINC000257258798 190021968 /nfs/dbraw/zinc/02/19/68/190021968.db2.gz KVPFVXLXELMEOV-CYBMUJFWSA-N 0 0 290.367 0.156 40 0 CCABRN CN1CCN(C(=O)CCOc2ccccc2)[C@H](C(N)=O)C1 ZINC000257263909 190022106 /nfs/dbraw/zinc/02/21/06/190022106.db2.gz LRYWRGGIUQMPNL-ZDUSSCGKSA-N 0 0 291.351 0.083 40 0 CCABRN Cn1nccc1C(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257263330 190022344 /nfs/dbraw/zinc/02/23/44/190022344.db2.gz LPIVOBDBIDRBNU-AAEUAGOBSA-N 0 0 265.313 0.176 40 0 CCABRN C[C@]1(O)C[N@H+](CC(=O)[O-])CC[C@@H]1Oc1ccccc1 ZINC000257263359 190022519 /nfs/dbraw/zinc/02/25/19/190022519.db2.gz LPMXVXFTMAIEDA-JSGCOSHPSA-N 0 0 265.309 0.975 40 0 CCABRN O=C(CC1CC1)N1CC[C@@](O)(CN2CCOCC2)C1 ZINC000257277754 190025436 /nfs/dbraw/zinc/02/54/36/190025436.db2.gz NZFKSEFBVFGJDC-CQSZACIVSA-N 0 0 268.357 0.082 40 0 CCABRN CNc1nccnc1[C@@H]1CN(Cc2cncn2C)CCO1 ZINC000257288245 190027093 /nfs/dbraw/zinc/02/70/93/190027093.db2.gz PTMJYZLDFFSMKC-LBPRGKRZSA-N 0 0 288.355 0.825 40 0 CCABRN Cn1cncc1-c1ncccc1C(=O)N1CCOCC1 ZINC000257274996 190024679 /nfs/dbraw/zinc/02/46/79/190024679.db2.gz NNOHCXAYZZUWIM-UHFFFAOYSA-N 0 0 272.308 0.955 40 0 CCABRN COc1ccc([C@@H]2CN(S(C)(=O)=O)CCN2C)cc1 ZINC000257276498 190025139 /nfs/dbraw/zinc/02/51/39/190025139.db2.gz NTZYJJGAWPNALD-ZDUSSCGKSA-N 0 0 284.381 0.943 40 0 CCABRN O=C(COc1ccc(F)cc1)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257300493 190029205 /nfs/dbraw/zinc/02/92/05/190029205.db2.gz RUNDKMGYKDTPEC-YRGRVCCFSA-N 0 0 283.299 0.595 40 0 CCABRN CC(=O)NCC[C@@H]1CCCCN1C(=O)c1cnn(C)c1 ZINC000257300559 190029553 /nfs/dbraw/zinc/02/95/53/190029553.db2.gz RUTTZKULEBDKMH-ZDUSSCGKSA-N 0 0 278.356 0.941 40 0 CCABRN Cc1ccnc([C@@H]2CN(C(=O)c3ncccn3)CCO2)n1 ZINC000257307044 190030798 /nfs/dbraw/zinc/03/07/98/190030798.db2.gz SWZMTXOJEJXKTA-NSHDSACASA-N 0 0 285.307 0.789 40 0 CCABRN Cc1cn(C)c([C@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000257311344 190032261 /nfs/dbraw/zinc/03/22/61/190032261.db2.gz UJAFBQRURKVWIM-JTQLQIEISA-N 0 0 257.359 0.868 40 0 CCABRN CNc1nccnc1[C@H]1CN(Cc2cn(C)cn2)CCO1 ZINC000257316932 190032802 /nfs/dbraw/zinc/03/28/02/190032802.db2.gz VHPRFYFZCKRUIL-GFCCVEGCSA-N 0 0 288.355 0.825 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC(F)(F)CC2)c1 ZINC000257344287 190037532 /nfs/dbraw/zinc/03/75/32/190037532.db2.gz ZWLGVMWMJXKUQD-UHFFFAOYSA-N 0 0 265.285 0.840 40 0 CCABRN OCCN(CCO)Cc1cnc([C@@H]2CCCCO2)nc1 ZINC000257320824 190033479 /nfs/dbraw/zinc/03/34/79/190033479.db2.gz VYUBUPQUBWTROG-ZDUSSCGKSA-N 0 0 281.356 0.505 40 0 CCABRN Cn1cc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cn1 ZINC000257339652 190037245 /nfs/dbraw/zinc/03/72/45/190037245.db2.gz ZCQJEMZETZAFRU-AAEUAGOBSA-N 0 0 265.313 0.176 40 0 CCABRN O=C1N=CNN2CC(I)=C[C@@H]12 ZINC000329007620 296355767 /nfs/dbraw/zinc/35/57/67/296355767.db2.gz LLSYTJDXJMSDMU-YFKPBYRVSA-N 0 0 263.038 0.063 40 0 CCABRN CO[C@@H]1CN(C(=O)CCc2c[nH]cn2)C[C@@H]1OC ZINC000281487672 195261765 /nfs/dbraw/zinc/26/17/65/195261765.db2.gz FJRHFXGZRWQQBK-PHIMTYICSA-N 0 0 253.302 0.215 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 ZINC000196555449 296438242 /nfs/dbraw/zinc/43/82/42/296438242.db2.gz NCCNODYUTCPTTK-QZHINBJYSA-N 0 0 285.255 0.858 40 0 CCABRN CC[C@@H](C)[C@H](CO)NC(=O)C(=O)N[C@H](CO)[C@@H](C)CC ZINC000012404008 256873210 /nfs/dbraw/zinc/87/32/10/256873210.db2.gz LPWFXIFNLFUAHS-IWDIQUIJSA-N 0 0 288.388 0.033 40 0 CCABRN CC(=O)NCC(=O)N1CCc2nc(C)nc(C)c2CC1 ZINC000096254521 256835557 /nfs/dbraw/zinc/83/55/57/256835557.db2.gz YZZWKDFOYRISHL-UHFFFAOYSA-N 0 0 276.340 0.157 40 0 CCABRN CC(CNC(N)=O)(CNC(N)=O)c1ccccc1 ZINC000001751900 388755936 /nfs/dbraw/zinc/75/59/36/388755936.db2.gz MDIJQAHCIJRQJG-UHFFFAOYSA-N 0 0 250.302 0.281 40 0 CCABRN Cc1ccnn1CCNC(=O)c1cc(-c2cnn(C)c2)n[nH]1 ZINC000012146549 388778909 /nfs/dbraw/zinc/77/89/09/388778909.db2.gz DXKXUXOZCVXILU-UHFFFAOYSA-N 0 0 299.338 0.745 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2c1cccc(O)c1 ZINC000012139632 388778985 /nfs/dbraw/zinc/77/89/85/388778985.db2.gz YFZQFRADKUKLJL-ZJUUUORDSA-N 0 0 284.362 0.252 40 0 CCABRN Cc1nnc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 ZINC000043407782 388868962 /nfs/dbraw/zinc/86/89/62/388868962.db2.gz WTZCHBNSDKKGKC-ZCFIWIBFSA-N 0 0 276.343 0.155 40 0 CCABRN COc1cc(C[NH2+]CCC(=O)[O-])ccc1OCCO ZINC000062718096 388939919 /nfs/dbraw/zinc/93/99/19/388939919.db2.gz AQEDPYPAGDWDTR-UHFFFAOYSA-N 0 0 269.297 0.631 40 0 CCABRN N[C@H](c1noc(CN2CCOCC2)n1)c1ccccc1 ZINC000070453755 388955647 /nfs/dbraw/zinc/95/56/47/388955647.db2.gz NETDPSUVYNXLGR-ZDUSSCGKSA-N 0 0 274.324 0.950 40 0 CCABRN COc1cc(C[NH2+]CCC(=O)[O-])ccc1OCC(N)=O ZINC000062717915 262302041 /nfs/dbraw/zinc/30/20/41/262302041.db2.gz DZSWCYISEPPAGW-UHFFFAOYSA-N 0 0 282.296 0.124 40 0 CCABRN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)N(C)C)O1 ZINC000096187256 389047991 /nfs/dbraw/zinc/04/79/91/389047991.db2.gz QETZPOGXMNSSPT-OPRDCNLKSA-N 0 0 255.318 0.036 40 0 CCABRN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccccn1 ZINC000096184489 389048126 /nfs/dbraw/zinc/04/81/26/389048126.db2.gz RNTUWCIDEMNLFF-OLZOCXBDSA-N 0 0 281.381 0.690 40 0 CCABRN O=C(c1ccno1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096184810 389048278 /nfs/dbraw/zinc/04/82/78/389048278.db2.gz UGWMHRFNUCNELG-MNOVXSKESA-N 0 0 285.307 0.958 40 0 CCABRN O=C(NC[C@@H]1Cn2nncc2CO1)c1ccccn1 ZINC000096199133 389050055 /nfs/dbraw/zinc/05/00/55/389050055.db2.gz ASTKOMIFMCFBRC-SNVBAGLBSA-N 0 0 259.269 0.002 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 ZINC000096201495 389051584 /nfs/dbraw/zinc/05/15/84/389051584.db2.gz DYCBVZWUVUWXFV-JTQLQIEISA-N 0 0 277.324 0.524 40 0 CCABRN Cc1noc([C@]23COC[C@H]2CN(c2ncccn2)C3)n1 ZINC000096205837 389052788 /nfs/dbraw/zinc/05/27/88/389052788.db2.gz BVKXPKXNFBAWKL-ZWNOBZJWSA-N 0 0 273.296 0.572 40 0 CCABRN CC[C@H](C)N(C)C(=O)c1nc2c(o1)CN(CCO)C2 ZINC000096254377 389057418 /nfs/dbraw/zinc/05/74/18/389057418.db2.gz KEHFZQNBEZCEHZ-VIFPVBQESA-N 0 0 267.329 0.853 40 0 CCABRN CS(=O)(=O)N1C[C@H]2CN(Cc3ccoc3)C[C@@H](C1)O2 ZINC000096252599 389057441 /nfs/dbraw/zinc/05/74/41/389057441.db2.gz SALKVDJTBZFREO-TXEJJXNPSA-N 0 0 286.353 0.124 40 0 CCABRN O=C(c1cccnc1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1 ZINC000096263653 389058377 /nfs/dbraw/zinc/05/83/77/389058377.db2.gz YKEGOFYUDXEVQS-ZYHUDNBSSA-N 0 0 295.364 0.235 40 0 CCABRN CCN1C(=O)[C@H](N)[C@H]1c1ccc(OC)c(OC)c1 ZINC000096525986 389064828 /nfs/dbraw/zinc/06/48/28/389064828.db2.gz HSMOOOQGEXGPQG-VXGBXAGGSA-N 0 0 250.298 0.934 40 0 CCABRN CCS(=O)(=O)C[C@@]1(C(C)(C)C)OC[C@@H](CO)O1 ZINC000096531901 389065565 /nfs/dbraw/zinc/06/55/65/389065565.db2.gz IXSFMRWOUUKAOH-MWLCHTKSSA-N 0 0 266.359 0.571 40 0 CCABRN COCOCOCOCOCOCOCOC ZINC000098181710 389070415 /nfs/dbraw/zinc/07/04/15/389070415.db2.gz PCGQGRSPGOZXTL-UHFFFAOYSA-N 0 0 256.251 0.081 40 0 CCABRN COc1cccc([C@@H](N)c2nc(Cn3cncn3)n[nH]2)c1 ZINC000095533547 389042712 /nfs/dbraw/zinc/04/27/12/389042712.db2.gz VOZAOVURDMGOKT-GFCCVEGCSA-N 0 0 285.311 0.501 40 0 CCABRN CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncn1 ZINC000096041450 389043430 /nfs/dbraw/zinc/04/34/30/389043430.db2.gz YLFKOGYLUKDFIA-YNEHKIRRSA-N 0 0 277.324 0.885 40 0 CCABRN CN1CCN(C)C2(CCN(c3ncccn3)CC2)C1=O ZINC000096077116 389045290 /nfs/dbraw/zinc/04/52/90/389045290.db2.gz WJKJKVJYJHECGW-UHFFFAOYSA-N 0 0 275.356 0.219 40 0 CCABRN CS(=O)(=O)N1C[C@H]2CN(C(=O)c3ccccc3)C[C@H]2C1 ZINC000096161773 389045682 /nfs/dbraw/zinc/04/56/82/389045682.db2.gz ZMWPETCNDZTNOP-BETUJISGSA-N 0 0 294.376 0.650 40 0 CCABRN Cc1nc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cs1 ZINC000108528641 389098131 /nfs/dbraw/zinc/09/81/31/389098131.db2.gz UBSXJTWBRISVAO-RYUDHWBXSA-N 0 0 281.381 0.997 40 0 CCABRN [NH3+]C[C@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217977412 389136031 /nfs/dbraw/zinc/13/60/31/389136031.db2.gz NFZQQIGVRFLBCB-MWLCHTKSSA-N 0 0 255.295 0.262 40 0 CCABRN COc1ccc([C@@H]2N[C@H](C(=O)[O-])C[C@@H]3[NH+]=CN[C@@H]32)cc1 ZINC000222245351 389141255 /nfs/dbraw/zinc/14/12/55/389141255.db2.gz DDBKZVFOZINLEB-CYDGBPFRSA-N 0 0 275.308 0.552 40 0 CCABRN CN(C)C(=O)[C@H]1CN(c2ncccn2)Cc2ccnn21 ZINC000248001775 389243237 /nfs/dbraw/zinc/24/32/37/389243237.db2.gz NVFALGBNARUUNR-LLVKDONJSA-N 0 0 272.312 0.323 40 0 CCABRN CCOC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(OC)cc1 ZINC000252514836 389264395 /nfs/dbraw/zinc/26/43/95/389264395.db2.gz FBECYBTWPPWKOZ-MCIONIFRSA-N 0 0 299.392 0.940 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NC[C@@H](C)c1ccccc1 ZINC000408708213 389374824 /nfs/dbraw/zinc/37/48/24/389374824.db2.gz VWUHPZNIKMIIOQ-YPMHNXCESA-N 0 0 278.352 0.793 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NCCc1ccc(Cl)cc1 ZINC000408709544 389376196 /nfs/dbraw/zinc/37/61/96/389376196.db2.gz DBUOSDBEQFBQCU-LBPRGKRZSA-N 0 0 298.770 0.886 40 0 CCABRN Cc1cccc(C)c1-n1nnnc1Cn1cnn(C)c1=O ZINC000272846235 389471253 /nfs/dbraw/zinc/47/12/53/389471253.db2.gz SXQXKUSTDDUILR-UHFFFAOYSA-N 0 0 285.311 0.223 40 0 CCABRN CCCn1nnc(NC(=S)NC(=O)C(C)(C)C)n1 ZINC000000559488 169668333 /nfs/dbraw/zinc/66/83/33/169668333.db2.gz JFSAVQHYFCFCDA-UHFFFAOYSA-N 0 0 270.362 0.942 40 0 CCABRN O=S1(=O)N[C@@H]2CN(CC3CC3)C[C@@H]2Oc2ccccc21 ZINC000514290365 390467080 /nfs/dbraw/zinc/46/70/80/390467080.db2.gz YSKWLSBMLZTZTR-YPMHNXCESA-N 0 0 294.376 0.820 40 0 biogenic,in-vitro CCABRN O=C(c1ccccc1)N(CCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000217411150 130760020 /nfs/dbraw/zinc/76/00/20/130760020.db2.gz SBHGNZVYVXESIF-CYBMUJFWSA-N 0 0 297.376 0.698 40 0 CCABRN CCS(=O)(=O)N1CC[C@@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000205672888 397431210 /nfs/dbraw/zinc/43/12/10/397431210.db2.gz KGIQDMHBKUGVAR-SECBINFHSA-N 0 0 271.342 0.217 40 0 CCABRN COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)C(=O)[C@@H]23)cc1 ZINC000012420510 286297476 /nfs/dbraw/zinc/29/74/76/286297476.db2.gz LEMKRLXDXXQHNC-DMTCVQMQSA-N 0 0 275.260 0.739 40 0 CCABRN CCS(=O)(=O)N1CCC[C@]2(CCCC(=O)N2C)C1 ZINC000096049985 286664977 /nfs/dbraw/zinc/66/49/77/286664977.db2.gz NYHTYTXUECIPPV-GFCCVEGCSA-N 0 0 274.386 0.813 40 0 CCABRN CCOC(=O)[C@H]1CCCN1C(=O)C1(NC(C)=O)CCCC1 ZINC000001697179 169744381 /nfs/dbraw/zinc/74/43/81/169744381.db2.gz ZJQMTBZHLGFVPG-GFCCVEGCSA-N 0 0 296.367 0.989 40 0 CCABRN CN(C)C(=O)Nc1cccc(OS(=O)(=O)N(C)C)c1 ZINC000001756470 169755217 /nfs/dbraw/zinc/75/52/17/169755217.db2.gz LLVVONDOASBKKE-UHFFFAOYSA-N 0 0 287.341 0.965 40 0 CCABRN CCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CC ZINC000004792222 170017584 /nfs/dbraw/zinc/01/75/84/170017584.db2.gz OYHMRANBYBXHGV-IWXIMVSXSA-N 0 0 258.270 0.428 40 0 CCABRN CCOc1ccccc1-n1nnc(C(=O)NC)c1N ZINC000004985160 170049045 /nfs/dbraw/zinc/04/90/45/170049045.db2.gz XYHLIXLKPYCQMP-UHFFFAOYSA-N 0 0 261.285 0.608 40 0 CCABRN Cc1ccc(-n2nnc(C(=O)N3CCOCC3)c2N)cc1 ZINC000004984879 170049069 /nfs/dbraw/zinc/04/90/69/170049069.db2.gz BLZXJDDCUKKMIQ-UHFFFAOYSA-N 0 0 287.323 0.630 40 0 CCABRN O[C@@H]1CO[C@@H](n2cnc3c2nc[nH]c3=S)C[C@H]1O ZINC000004994277 170051780 /nfs/dbraw/zinc/05/17/80/170051780.db2.gz DNJHFWOQNAQCAI-FSDSQADBSA-N 0 0 268.298 0.130 40 0 CCABRN CC(C)(C)COC[C@@H](O)Cn1cnc2c1ncnc2N ZINC000005498835 170104878 /nfs/dbraw/zinc/10/48/78/170104878.db2.gz XERHIRIQVHSRFQ-VIFPVBQESA-N 0 0 279.344 0.832 40 0 CCABRN C[C@H]1CC(=O)N=C(SCC(=O)N2CCCC2)N1 ZINC000005533238 170110125 /nfs/dbraw/zinc/11/01/25/170110125.db2.gz APNXEJDAXREHBO-QMMMGPOBSA-N 0 0 255.343 0.606 40 0 CCABRN O[C@@H]1O[C@H](COc2ccc(Cl)cc2)CO[C@@H]1O ZINC000005568023 170114454 /nfs/dbraw/zinc/11/44/54/170114454.db2.gz LSPAYTALJNMWKD-OUAUKWLOSA-N 0 0 260.673 0.771 40 0 CCABRN CCOC(=O)CCN1C(=O)CC[C@@H]1C(=O)OCC ZINC000005574631 170115436 /nfs/dbraw/zinc/11/54/36/170115436.db2.gz SBJNNCMXQJHUPR-SECBINFHSA-N 0 0 257.286 0.494 40 0 CCABRN Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(=O)n2C)cc1 ZINC000006270178 170187165 /nfs/dbraw/zinc/18/71/65/170187165.db2.gz YQIGWSGWUOBFHZ-UHFFFAOYSA-N 0 0 295.320 0.183 40 0 CCABRN NC(N)=NNS(=O)(=O)c1cccc2ccccc21 ZINC000006864978 170251313 /nfs/dbraw/zinc/25/13/13/170251313.db2.gz SFLSAUQGWURRKU-UHFFFAOYSA-N 0 0 264.310 0.516 40 0 CCABRN COc1cc(OC)c(OC)cc1CNn1nnnc1N ZINC000007601975 170292725 /nfs/dbraw/zinc/29/27/25/170292725.db2.gz VKOWMDRLNGBMOJ-UHFFFAOYSA-N 0 0 280.288 0.025 40 0 CCABRN O=C1OCC/C1=C\OCCO/C=C1\CCOC1=O ZINC000017019773 170721273 /nfs/dbraw/zinc/72/12/73/170721273.db2.gz MQTARBWFTKBVBP-FIFLTTCUSA-N 0 0 254.238 0.681 40 0 CCABRN Nc1nonc1C(=O)N1CCN(Cc2cccnc2)CC1 ZINC000019339191 170775799 /nfs/dbraw/zinc/77/57/99/170775799.db2.gz GXHFYPHMGDTYGH-UHFFFAOYSA-N 0 0 288.311 0.005 40 0 CCABRN COc1cc(N)c(C(=O)N2CCN(C)CC2)cc1OC ZINC000020155510 171038867 /nfs/dbraw/zinc/03/88/67/171038867.db2.gz CILDNIQJUUUSFR-UHFFFAOYSA-N 0 0 279.340 0.674 40 0 CCABRN CSc1ncnc2c1ncn2CN1CCOCC1 ZINC000020506748 171228863 /nfs/dbraw/zinc/22/88/63/171228863.db2.gz NDNARWOJNRJNAB-UHFFFAOYSA-N 0 0 265.342 0.838 40 0 CCABRN Nc1cccc(OCC(=O)NC[C@@H]2CCCO2)c1 ZINC000031896773 171656317 /nfs/dbraw/zinc/65/63/17/171656317.db2.gz NNLZBDCNDPRIMB-LBPRGKRZSA-N 0 0 250.298 0.943 40 0 CCABRN COc1ccc(NC(=O)c2cnccn2)cc1-n1cnnn1 ZINC000035311230 172122353 /nfs/dbraw/zinc/12/23/53/172122353.db2.gz MUFCHGSMNCSKIF-UHFFFAOYSA-N 0 0 297.278 0.713 40 0 CCABRN COc1cccc(/C=C/[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1CO ZINC000035786336 172417676 /nfs/dbraw/zinc/41/76/76/172417676.db2.gz JGUADRHIBCXAFH-MVBSPKBLSA-N 0 0 280.320 0.710 40 0 in-vitro CCABRN Cc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000040168942 174199516 /nfs/dbraw/zinc/19/95/16/174199516.db2.gz LLVHDJUZYZEJJB-MNOVXSKESA-N 0 0 266.322 0.690 40 0 CCABRN COC(=O)c1cc(-n2cnnc2)c(C)c(-n2cnnc2)c1 ZINC000070461772 175943260 /nfs/dbraw/zinc/94/32/60/175943260.db2.gz CRSAQQTZJKBOHM-UHFFFAOYSA-N 0 0 284.279 0.943 40 0 CCABRN CNC(=O)c1cccc([C@H]2CNCCN2C(C)=O)c1 ZINC000072344377 176373039 /nfs/dbraw/zinc/37/30/39/176373039.db2.gz WFRHBOHVKODODC-CYBMUJFWSA-N 0 0 261.325 0.539 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN(C(=O)c2cncnc2)C1 ZINC000072355256 176374663 /nfs/dbraw/zinc/37/46/63/176374663.db2.gz NYXCMSWPUYTZKW-ZDUSSCGKSA-N 0 0 262.313 0.465 40 0 CCABRN COCC(=O)N1CCC[C@@H](c2cccc(C(N)=O)n2)C1 ZINC000072356554 176375854 /nfs/dbraw/zinc/37/58/54/176375854.db2.gz CJOCSQHRVSMCAP-SNVBAGLBSA-N 0 0 277.324 0.533 40 0 CCABRN Cc1nc([C@H]2CCCCN2CC(N)=O)cc(=O)[nH]1 ZINC000072361152 176377735 /nfs/dbraw/zinc/37/77/35/176377735.db2.gz BHPOCIPPZQJMRD-SNVBAGLBSA-N 0 0 250.302 0.091 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)Cc2c(C)noc2C)CCO1 ZINC000072378261 176385633 /nfs/dbraw/zinc/38/56/33/176385633.db2.gz WUVPCJQTKRWZNZ-CQSZACIVSA-N 0 0 295.339 0.197 40 0 CCABRN O=C(c1cnco1)N1CCOC[C@@H](Cc2cnccn2)C1 ZINC000072386330 176391766 /nfs/dbraw/zinc/39/17/66/176391766.db2.gz VPFFOECSMKKTCU-NSHDSACASA-N 0 0 288.307 0.796 40 0 CCABRN CC(=O)N1CC[C@H]1c1cc(NCC[S@](C)=O)nc(C)n1 ZINC000072387639 176392524 /nfs/dbraw/zinc/39/25/24/176392524.db2.gz XFPXFBGCLNLNLM-FKIZINRSSA-N 0 0 296.396 0.869 40 0 CCABRN CCOCCCNc1nc([C@H]2CC(=O)N(C)C2)cc(=O)[nH]1 ZINC000072391141 176394130 /nfs/dbraw/zinc/39/41/30/176394130.db2.gz GMNZDNUFXOKTML-JTQLQIEISA-N 0 0 294.355 0.554 40 0 CCABRN C[C@@H](C(N)=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000077291510 177249065 /nfs/dbraw/zinc/24/90/65/177249065.db2.gz OYZNOUGSYGBXCY-ISVAXAHUSA-N 0 0 296.277 0.566 40 0 in-vitro CCABRN COc1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1Cl ZINC000222639463 544823372 /nfs/dbraw/zinc/82/33/72/544823372.db2.gz UHBDQWZBHNFXFQ-UHFFFAOYSA-N 0 0 267.672 0.770 40 0 CCABRN C[C@@](O)(Cn1cncn1)c1ccn(CC(F)F)n1 ZINC000256050475 544934028 /nfs/dbraw/zinc/93/40/28/544934028.db2.gz FDKHCYZVAYFXPC-SNVBAGLBSA-N 0 0 257.244 0.647 40 0 CCABRN O=C([O-])[C@H]1CCC[N@H+]1C[C@@H](O)COc1ccccc1 ZINC000005604081 260018693 /nfs/dbraw/zinc/01/86/93/260018693.db2.gz LGSWAXAARQWUCZ-DGCLKSJQSA-N 0 0 265.309 0.975 40 0 CCABRN CC(C)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000000180671 275923600 /nfs/dbraw/zinc/92/36/00/275923600.db2.gz LJTYHRPCKWADJK-UHFFFAOYSA-N 0 0 265.317 0.145 40 0 CCABRN CC(=O)[C@H](C)n1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O ZINC000009789654 277098266 /nfs/dbraw/zinc/09/82/66/277098266.db2.gz KVBJYWBWRMXKGA-ZETCQYMHSA-N 0 0 290.279 0.399 40 0 CCABRN CO[C@H]1Cn2nccc2CN(c2cc(C)nc3ncnn32)C1 ZINC000306141214 277353968 /nfs/dbraw/zinc/35/39/68/277353968.db2.gz VONPTMBXKCTRNA-GFCCVEGCSA-N 0 0 299.338 0.664 40 0 CCABRN Cc1cc(N2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)ncn1 ZINC000257312061 278718277 /nfs/dbraw/zinc/71/82/77/278718277.db2.gz UMHLIAOKCOFHLQ-CHWSQXEVSA-N 0 0 299.334 0.160 40 0 CCABRN O=c1c(=CNc2nccs2)sc2ncnn12 ZINC000256055388 280384604 /nfs/dbraw/zinc/38/46/04/280384604.db2.gz FDXWMXPQKOSEOA-HYXAFXHYSA-N 0 0 251.296 0.177 40 0 CCABRN Cc1cccc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)n1 ZINC000257253242 281190922 /nfs/dbraw/zinc/19/09/22/281190922.db2.gz JYCGUFITGKGGTQ-RYUDHWBXSA-N 0 0 275.308 0.120 40 0 CCABRN CC1=CC(c2c([O-])c3ccccc3n(C)c2=O)=NC(=[NH2+])NN1 ZINC000102493355 281670578 /nfs/dbraw/zinc/67/05/78/281670578.db2.gz IEUSPRROUGIGOO-UHFFFAOYSA-N 0 0 297.318 0.980 40 0 CCABRN CCC(=O)N([C@H](CC)CO)[C@@H]1CCS(=O)(=O)C1 ZINC000217345478 281857752 /nfs/dbraw/zinc/85/77/52/281857752.db2.gz FPVYJVRFKOXQPI-NXEZZACHSA-N 0 0 263.359 0.183 40 0 CCABRN CN(C)C(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000020453542 281998471 /nfs/dbraw/zinc/99/84/71/281998471.db2.gz OOHYORGNNWQYME-LLVKDONJSA-N 0 0 284.337 0.302 40 0 CCABRN Cc1nc(=O)c2sc(=NN)n(-c3ccccc3)c2[nH]1 ZINC000017219112 293155247 /nfs/dbraw/zinc/15/52/47/293155247.db2.gz FDBVLTQSLHLNBZ-FOWTUZBSSA-N 0 0 273.321 0.858 40 0 CCABRN COc1ccc(OC)c2c1CC[C@@]1(C2)NC(=O)NC1=O ZINC000001580581 295184532 /nfs/dbraw/zinc/18/45/32/295184532.db2.gz BNOOVOFFZQZCBW-AWEZNQCLSA-N 0 0 276.292 0.771 40 0 CCABRN COc1ccc2c(c1OC)[C@H]1CN(C)C[C@@]1(C(=O)[O-])[NH2+]C2 ZINC000217674433 295277997 /nfs/dbraw/zinc/27/79/97/295277997.db2.gz KEULVJXPNSHRRC-MEBBXXQBSA-N 0 0 292.335 0.659 40 0 CCABRN O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3O)[C@@H]2C1 ZINC000217415202 304796521 /nfs/dbraw/zinc/79/65/21/304796521.db2.gz GVLKYQXLIOABSH-VXNVDRBHSA-N 0 0 284.362 0.252 40 0 CCABRN O=C(NCCc1cn[nH]c1)N1CCOC[C@H]1[C@H]1CCCO1 ZINC000332849507 327663996 /nfs/dbraw/zinc/66/39/96/327663996.db2.gz JXHNEHBQFRCSIN-QWHCGFSZSA-N 0 0 294.355 0.542 40 0 CCABRN CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000004959228 326813522 /nfs/dbraw/zinc/81/35/22/326813522.db2.gz RDDBKPFIAZCUSX-UHFFFAOYSA-N 0 0 270.310 0.818 40 0 CCABRN O=C(CN1[C@@H]2CC[C@H]1CNC(=O)C2)NCc1cccs1 ZINC000248004174 334293241 /nfs/dbraw/zinc/29/32/41/334293241.db2.gz SCMVKBZQTCWCAA-MNOVXSKESA-N 0 0 293.392 0.717 40 0 CCABRN CC(C)c1cc(C(=O)NCCN2CCCC2=O)n(C)n1 ZINC000072398285 519832164 /nfs/dbraw/zinc/83/21/64/519832164.db2.gz FIIUZZRXUNSPTK-UHFFFAOYSA-N 0 0 278.356 0.896 40 0 CCABRN COC(=O)NC1(NC(=O)OC)Nc2ccccc2C(=O)N1 ZINC000005549906 567859462 /nfs/dbraw/zinc/85/94/62/567859462.db2.gz LNTDJAMHPDSXLY-UHFFFAOYSA-N 0 0 294.267 0.165 40 0 CCABRN C[C@H]1C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2O1 ZINC000096043596 185070713 /nfs/dbraw/zinc/07/07/13/185070713.db2.gz MQDOGJWHNFCVML-LPEHRKFASA-N 0 0 261.343 0.057 40 0 CCABRN CCOC[C@H]1CN(C(=O)COC)Cc2cnn(C)c21 ZINC000096060097 185080583 /nfs/dbraw/zinc/08/05/83/185080583.db2.gz BFHVTEIRKBDADK-LLVKDONJSA-N 0 0 267.329 0.529 40 0 CCABRN COC[C@@H]1CN(C(=O)c2ccncc2)Cc2nnn(C)c21 ZINC000096060625 185081883 /nfs/dbraw/zinc/08/18/83/185081883.db2.gz ZYZYCMOBRXNNJP-NSHDSACASA-N 0 0 287.323 0.596 40 0 CCABRN O=C(c1ccsc1)N1CCC2(CC1)CNC(=O)CO2 ZINC000096062128 185082935 /nfs/dbraw/zinc/08/29/35/185082935.db2.gz JRQXFQVNDMEZFE-UHFFFAOYSA-N 0 0 280.349 0.869 40 0 CCABRN O=C(c1ccco1)N1C[C@@H]2C(=O)N(c3cncnc3)C[C@@H]2C1 ZINC000096080710 185090716 /nfs/dbraw/zinc/09/07/16/185090716.db2.gz VJFKSUVBWRUFBM-JQWIXIFHSA-N 0 0 298.302 0.805 40 0 CCABRN Cc1ccc(CS(=O)(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)cc1 ZINC000096081155 185091555 /nfs/dbraw/zinc/09/15/55/185091555.db2.gz SBZUPGQACWNHHH-STQMWFEESA-N 0 0 294.376 0.788 40 0 CCABRN CO[C@@H]1COC2(C1)CCN(C(=O)c1ncccn1)CC2 ZINC000096106565 185098570 /nfs/dbraw/zinc/09/85/70/185098570.db2.gz KCTDNGRLPGWKIM-NSHDSACASA-N 0 0 277.324 0.887 40 0 CCABRN CO[C@@H]1CO[C@]2(C1)CCCN(C(=O)c1ccncn1)C2 ZINC000096107426 185099665 /nfs/dbraw/zinc/09/96/65/185099665.db2.gz FOXBRKPHPNIIAZ-FZMZJTMJSA-N 0 0 277.324 0.887 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NC[C@@H](C)c1ccccc1 ZINC000408708207 529388373 /nfs/dbraw/zinc/38/83/73/529388373.db2.gz VWUHPZNIKMIIOQ-DGCLKSJQSA-N 0 0 278.352 0.793 40 0 CCABRN OCCN1CCO[C@]2(CCCN(c3ncc(F)cn3)C2)C1 ZINC000096226807 349618099 /nfs/dbraw/zinc/61/80/99/349618099.db2.gz SLQIQOOTBYJXBC-CQSZACIVSA-N 0 0 296.346 0.279 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NCc1ccccc1OC ZINC000009994270 529510992 /nfs/dbraw/zinc/51/09/92/529510992.db2.gz QYDOUKICJYQAGW-NSHDSACASA-N 0 0 280.324 0.199 40 0 CCABRN CN1C(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1=O ZINC000104218382 349712668 /nfs/dbraw/zinc/71/26/68/349712668.db2.gz ZECOXEFEVWPVJI-CMPLNLGQSA-N 0 0 286.287 0.177 40 0 CCABRN COCCN1CC[C@]2(CCCN(C(=O)COC)CC2)C1=O ZINC000108529275 349747917 /nfs/dbraw/zinc/74/79/17/349747917.db2.gz QSQOAVCVTMVPDG-OAHLLOKOSA-N 0 0 298.383 0.510 40 0 CCABRN CC(=O)Nc1nnc([C@H](O)[C@@H](O)c2cccc(N)c2)s1 ZINC000085399072 179051066 /nfs/dbraw/zinc/05/10/66/179051066.db2.gz RRPQGGLNQGDPPS-VHSXEESVSA-N 0 0 294.336 0.846 40 0 CCABRN O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1cc(C2CC2)on1 ZINC000085469394 179074861 /nfs/dbraw/zinc/07/48/61/179074861.db2.gz XPYBWRFAKBMCBI-FXPVBKGRSA-N 0 0 266.297 0.414 40 0 CCABRN O=C(COc1ccccc1F)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468961 179074218 /nfs/dbraw/zinc/07/42/18/179074218.db2.gz XTDHWPUKYDOJOS-HOSYDEDBSA-N 0 0 283.299 0.453 40 0 CCABRN Nc1nccnc1[C@H]1CN(c2cnccn2)CCO1 ZINC000257309098 136594408 /nfs/dbraw/zinc/59/44/08/136594408.db2.gz TZNLEFYPHSOKBY-SECBINFHSA-N 0 0 258.285 0.427 40 0 CCABRN CON(C)C(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000038580671 293357208 /nfs/dbraw/zinc/35/72/08/293357208.db2.gz LIHPEZIUWNJQDZ-VIFPVBQESA-N 0 0 274.317 0.642 40 0 CCABRN CN1C(=O)[C@H]2C=CC=C[C@H]2N=C1SCC(N)=O ZINC000000133761 347939868 /nfs/dbraw/zinc/93/98/68/347939868.db2.gz UDAVWKPKVIIHEU-JGVFFNPUSA-N 0 0 251.311 0.144 40 0 CCABRN COc1ccc([C@]2(C(OC)OC)NC(=O)NC2=O)cc1 ZINC000002044116 347964892 /nfs/dbraw/zinc/96/48/92/347964892.db2.gz SAVVEBXYOJLCSV-ZDUSSCGKSA-N 0 0 280.280 0.349 40 0 CCABRN CCCC(=O)N[C@@](O)(C(=O)OCC)C(F)(F)F ZINC000002564975 347969088 /nfs/dbraw/zinc/96/90/88/347969088.db2.gz SRWJCYPEXYCHCF-MRVPVSSYSA-N 0 0 257.208 0.717 40 0 CCABRN O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)N1Cc1ccncc1 ZINC000004030146 347988449 /nfs/dbraw/zinc/98/84/49/347988449.db2.gz HTMHCYIBYXFDHW-BKUVIOGVSA-N 0 0 258.277 0.744 40 0 CCABRN CNC(=O)[C@@]1(C)CN(Cc2cccnc2NC)CCO1 ZINC000019746898 348069316 /nfs/dbraw/zinc/06/93/16/348069316.db2.gz LKDVGNSXTCKHFW-CQSZACIVSA-N 0 0 278.356 0.460 40 0 CCABRN CCn1ccc(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)n1 ZINC000019747880 348069399 /nfs/dbraw/zinc/06/93/99/348069399.db2.gz YARCJVNMKZAGMT-SNVBAGLBSA-N 0 0 264.329 0.453 40 0 CCABRN COCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000019936345 348073743 /nfs/dbraw/zinc/07/37/43/348073743.db2.gz STMDMJNUHOHGPB-UHFFFAOYSA-N 0 0 272.282 0.046 40 0 CCABRN CNC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000019930426 348073845 /nfs/dbraw/zinc/07/38/45/348073845.db2.gz HEVHUXZRQDSPAV-UHFFFAOYSA-N 0 0 282.365 0.806 40 0 CCABRN Cc1nc(C)c(CC(=O)NCc2ccccn2)c(=O)[nH]1 ZINC000019937393 348074050 /nfs/dbraw/zinc/07/40/50/348074050.db2.gz UCLMTXGDOVVJHQ-UHFFFAOYSA-N 0 0 272.308 0.641 40 0 CCABRN Nc1nc2c(nc(N)[nH]c2=O)n1Cc1ccccc1 ZINC000016958226 348051794 /nfs/dbraw/zinc/05/17/94/348051794.db2.gz DPDYTYOWSIRPMB-UHFFFAOYSA-N 0 0 256.269 0.332 40 0 in-vivo CCABRN CCC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OC(=O)CC ZINC000017301390 348053438 /nfs/dbraw/zinc/05/34/38/348053438.db2.gz OYHMRANBYBXHGV-RJVLYZLMSA-N 0 0 258.270 0.428 40 0 CCABRN Cn1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cn1 ZINC000027937650 348102923 /nfs/dbraw/zinc/10/29/23/348102923.db2.gz TTXUZSONBSBPDX-UHFFFAOYSA-N 0 0 280.309 0.320 40 0 CCABRN Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)N(C)C ZINC000027975222 348104233 /nfs/dbraw/zinc/10/42/33/348104233.db2.gz MLORRENRWQMMAV-UHFFFAOYSA-N 0 0 299.396 0.980 40 0 CCABRN COCC(=O)N1CCN(c2ccccc2OC)CC1 ZINC000028250686 348105820 /nfs/dbraw/zinc/10/58/20/348105820.db2.gz FTLGGBPYGOUFIB-UHFFFAOYSA-N 0 0 264.325 0.990 40 0 CCABRN COc1cc2c(=O)oc(=O)[nH]c2c(OC)c1OC ZINC000034462677 348150600 /nfs/dbraw/zinc/15/06/00/348150600.db2.gz DFPZGGMZKHEJFN-UHFFFAOYSA-N 0 0 253.210 0.507 40 0 CCABRN O=c1ccc(S(=O)(=O)N2CCSCC2)c[nH]1 ZINC000036828956 348172381 /nfs/dbraw/zinc/17/23/81/348172381.db2.gz ZUHPBUGMPMTIKH-UHFFFAOYSA-N 0 0 260.340 0.112 40 0 CCABRN COc1cccc([C@H]2CC(=O)N=C3NC=NN32)c1OC ZINC000038199601 348227069 /nfs/dbraw/zinc/22/70/69/348227069.db2.gz IOKAGMOCPBQXQJ-SECBINFHSA-N 0 0 274.280 0.880 40 0 CCABRN Cc1ccc2c(c1)C(=C1C(=O)NC(=S)NC1=O)C(=O)N2 ZINC000039556014 348229759 /nfs/dbraw/zinc/22/97/59/348229759.db2.gz ALKUCKQECZJAPD-UHFFFAOYSA-N 0 0 287.300 0.232 40 0 CCABRN CN(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000042210278 348269756 /nfs/dbraw/zinc/26/97/56/348269756.db2.gz IVFACUHUWGVKFS-NEPJUHHUSA-N 0 0 289.784 0.930 40 0 CCABRN CN(c1ccccc1C(=O)NC1CC1)S(C)(=O)=O ZINC000047080678 348370608 /nfs/dbraw/zinc/37/06/08/348370608.db2.gz HJXJFNFXELXVHU-UHFFFAOYSA-N 0 0 268.338 0.975 40 0 CCABRN COc1ccc([C@H]2N[C@@H](C(=O)[O-])C[C@H]3[NH+]=CN[C@H]32)cc1 ZINC000070503689 348891659 /nfs/dbraw/zinc/89/16/59/348891659.db2.gz DDBKZVFOZINLEB-FDYHWXHSSA-N 0 0 275.308 0.552 40 0 CCABRN CC(=O)N1CC[C@@H]1c1cc(N2CCNC(=O)C2)nc(C)n1 ZINC000072387662 348921972 /nfs/dbraw/zinc/92/19/72/348921972.db2.gz LQLLPCYRPZOSDL-GFCCVEGCSA-N 0 0 289.339 0.015 40 0 CCABRN CCOC(=O)N(CC(OC)OC)CC(OC)OC ZINC000255187511 352542155 /nfs/dbraw/zinc/54/21/55/352542155.db2.gz FAIMRSSUBRAGRM-UHFFFAOYSA-N 0 0 265.306 0.683 40 0 CCABRN CC(C)C(=O)N[C@@H]1[C@H]2CN(C(=O)c3ccno3)C[C@H]21 ZINC000107253867 186165147 /nfs/dbraw/zinc/16/51/47/186165147.db2.gz JWYJUIBVFWFYIB-JZYVYDRUSA-N 0 0 263.297 0.517 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NCc1ccccc1 ZINC000172610741 350997912 /nfs/dbraw/zinc/99/79/12/350997912.db2.gz LSYYFOXWDLJZKZ-UHFFFAOYSA-N 0 0 270.354 0.584 40 0 CCABRN CC[NH+]1CCN(Cc2ncc(C(=O)[O-])c(C)n2)CC1 ZINC000217346329 351947188 /nfs/dbraw/zinc/94/71/88/351947188.db2.gz NGZDKFFBBSOZHY-UHFFFAOYSA-N 0 0 264.329 0.621 40 0 CCABRN CCC(=O)NC(=N)S[C@@H]1CCS(=O)(=O)C1 ZINC000217386816 351947718 /nfs/dbraw/zinc/94/77/18/351947718.db2.gz XUOBFKHQQUUKQW-ZCFIWIBFSA-N 0 0 250.345 0.368 40 0 CCABRN COC(=O)c1cc(-n2ncc(C(N)=O)c2N)ccc1Cl ZINC000217478179 351948308 /nfs/dbraw/zinc/94/83/08/351948308.db2.gz YHWZHSNWGBCTBI-UHFFFAOYSA-N 0 0 294.698 0.993 40 0 CCABRN O=C(C1CCCCC1)N(CCO)[C@H]1CCS(=O)(=O)C1 ZINC000217343973 351946770 /nfs/dbraw/zinc/94/67/70/351946770.db2.gz WDWAIDWQCPUSLF-LBPRGKRZSA-N 0 0 289.397 0.575 40 0 CCABRN COC[C@@]1(N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076341 351954184 /nfs/dbraw/zinc/95/41/84/351954184.db2.gz AKKUXXIJJDOKPQ-RWMBFGLXSA-N 0 0 285.365 0.550 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767411 351962061 /nfs/dbraw/zinc/96/20/61/351962061.db2.gz DJIJAFKMVXJROD-GXSJLCMTSA-N 0 0 282.344 0.612 40 0 CCABRN CNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000224338678 351998156 /nfs/dbraw/zinc/99/81/56/351998156.db2.gz VKUJJJGAVKJQSY-SNVBAGLBSA-N 0 0 256.327 0.365 40 0 CCABRN CCc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1 ZINC000225962177 352018875 /nfs/dbraw/zinc/01/88/75/352018875.db2.gz LJWFPZNJWZGZFE-UHFFFAOYSA-N 0 0 299.396 0.926 40 0 CCABRN CCC(=O)NC(=S)N1CCC(C(=O)OC)CC1 ZINC000226346313 352024117 /nfs/dbraw/zinc/02/41/17/352024117.db2.gz GZMJQBCHORPDDY-UHFFFAOYSA-N 0 0 258.343 0.683 40 0 CCABRN NNC1=C2C=NN(Cc3ccc(Cl)cc3)[C@H]2N=CN1 ZINC000226755570 352033085 /nfs/dbraw/zinc/03/30/85/352033085.db2.gz PVCJYZPKGIKNKV-ZYHUDNBSSA-N 0 0 276.731 0.987 40 0 CCABRN C[C@H](c1nc(N)n[nH]1)N1C(=O)c2ccccc2C1=O ZINC000227150016 352039677 /nfs/dbraw/zinc/03/96/77/352039677.db2.gz GBJSSJXJQXMIOD-ZCFIWIBFSA-N 0 0 257.253 0.744 40 0 CCABRN CN1CC2(C1)CC[C@H](CNC(=O)c1cccnc1)CO2 ZINC000248085423 352431439 /nfs/dbraw/zinc/43/14/39/352431439.db2.gz RSLAJSIMSSHZQH-GFCCVEGCSA-N 0 0 275.352 0.922 40 0 CCABRN Cc1nc([C@H]2COCCN2C(=O)c2cnco2)cc(=O)[nH]1 ZINC000257254782 352552090 /nfs/dbraw/zinc/55/20/90/352552090.db2.gz KEQOTXDOIQRJET-SNVBAGLBSA-N 0 0 290.279 0.692 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CN(c3cnccn3)CCO2)n1 ZINC000257254345 352552132 /nfs/dbraw/zinc/55/21/32/352552132.db2.gz KCRMGKRLQURZTE-JTQLQIEISA-N 0 0 273.296 0.859 40 0 CCABRN CC(C)Cn1c(=O)[nH]c(=O)c2c1NC(=O)CS2 ZINC000257198129 352552364 /nfs/dbraw/zinc/55/23/64/352552364.db2.gz UEVHPLZKRZGDOC-UHFFFAOYSA-N 0 0 255.299 0.649 40 0 CCABRN Cc1nc([C@@H]2COCCN2C(=O)c2ccon2)cc(=O)[nH]1 ZINC000257283457 352552973 /nfs/dbraw/zinc/55/29/73/352552973.db2.gz OYKINXBVCJTKGU-NSHDSACASA-N 0 0 290.279 0.692 40 0 CCABRN CCS(=O)(=O)CN1C(=O)c2ccccc2C1=O ZINC000143196092 187911194 /nfs/dbraw/zinc/91/11/94/187911194.db2.gz DFGQWGGIVZLKOE-UHFFFAOYSA-N 0 0 253.279 0.675 40 0 CCABRN CCOCC[C@H]1CCOC12CN(C(=O)COC)C2 ZINC000306127572 354172787 /nfs/dbraw/zinc/17/27/87/354172787.db2.gz GCJNYAMELFPVOQ-NSHDSACASA-N 0 0 257.330 0.677 40 0 CCABRN Cn1nnc2c1[C@H](COCc1ccccn1)CNC2 ZINC000306129182 354172852 /nfs/dbraw/zinc/17/28/52/354172852.db2.gz HWQXHGCMIGEORD-JTQLQIEISA-N 0 0 259.313 0.614 40 0 CCABRN CC(C)C(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C ZINC000306140019 354173078 /nfs/dbraw/zinc/17/30/78/354173078.db2.gz UHJKAOCXSGMSMS-LBPRGKRZSA-N 0 0 298.383 0.365 40 0 CCABRN CCC[C@@]1(CO)CCCN1C(=O)[C@@H](C)n1cncn1 ZINC000331284619 354518277 /nfs/dbraw/zinc/51/82/77/354518277.db2.gz FXOAFYFRABDSQP-YPMHNXCESA-N 0 0 266.345 0.993 40 0 CCABRN Cc1cc([C@@](C)(O)Cn2cncn2)nn1CCF ZINC000256052140 581111250 /nfs/dbraw/zinc/11/12/50/581111250.db2.gz MBCSYJORCRIUDY-NSHDSACASA-N 0 0 253.281 0.660 40 0 CCABRN CCNc1cc(C(F)(F)F)nc(NCCO)n1 ZINC000329023398 202157470 /nfs/dbraw/zinc/15/74/70/202157470.db2.gz OSNYVRZYBJTJBL-UHFFFAOYSA-N 0 0 250.224 0.175 40 0 CCABRN CO[C@@H]1CCOC2(CN(C(=O)c3n[nH]c4c3CCC4)C2)C1 ZINC000575404678 359043669 /nfs/dbraw/zinc/04/36/69/359043669.db2.gz PDMZZPUXJOQJBV-SNVBAGLBSA-N 0 0 291.351 0.918 40 0 CCABRN CCCS(=O)(=O)N1CC2(C1)C[C@H](OCC)CCO2 ZINC000575406878 359043816 /nfs/dbraw/zinc/04/38/16/359043816.db2.gz WTNAWLZDYMCWCM-LLVKDONJSA-N 0 0 277.386 0.996 40 0 CCABRN CCOC[C@@H]1Cc2c(ncn2C)CN1S(=O)(=O)CC ZINC000585094883 359245556 /nfs/dbraw/zinc/24/55/56/359245556.db2.gz RYHSVSDGFPUIDE-JTQLQIEISA-N 0 0 287.385 0.533 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(C(=O)COC1CCCC1)C2 ZINC000585094834 359245720 /nfs/dbraw/zinc/24/57/20/359245720.db2.gz OSVQZYMONDGRDC-NSHDSACASA-N 0 0 293.367 0.625 40 0 CCABRN CN1C[C@@H](CO)CC12CN(C(=O)c1ccco1)C2 ZINC000585093782 359246214 /nfs/dbraw/zinc/24/62/14/359246214.db2.gz FWMBJCKJIPRPOJ-JTQLQIEISA-N 0 0 250.298 0.418 40 0 CCABRN COC[C@@H]1CCn2nccc2CN1CC(=O)N(C)C ZINC000585097480 359247582 /nfs/dbraw/zinc/24/75/82/359247582.db2.gz MFYABEIICADLPC-LBPRGKRZSA-N 0 0 266.345 0.192 40 0 CCABRN Cc1cc(CN2Cc3ccnn3CC[C@@H]2CO)[nH]n1 ZINC000585097378 359248519 /nfs/dbraw/zinc/24/85/19/359248519.db2.gz KMVKVXIUBTWHAI-CYBMUJFWSA-N 0 0 261.329 0.681 40 0 CCABRN CCOC[C@]12COC[C@H]1CN(C(=O)C1CC(O)C1)C2 ZINC000585108887 359249370 /nfs/dbraw/zinc/24/93/70/359249370.db2.gz BUXWWBFHPKFDLB-YFTKGUKSSA-N 0 0 269.341 0.269 40 0 CCABRN CN1C(=O)c2cccn2[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]21 ZINC000585109848 359249410 /nfs/dbraw/zinc/24/94/10/359249410.db2.gz AUDKDUZDJDEGDU-IOCWDNCASA-N 0 0 289.335 0.097 40 0 CCABRN CS(=O)(=O)NC[C@@H]1CN(C2CCCC2)Cc2ccnn21 ZINC000585111779 359250134 /nfs/dbraw/zinc/25/01/34/359250134.db2.gz HCQCLOLFQJDAGT-CYBMUJFWSA-N 0 0 298.412 0.732 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)n1 ZINC000585276727 359257710 /nfs/dbraw/zinc/25/77/10/359257710.db2.gz HVUPGPVQDYZGLD-AWEZNQCLSA-N 0 0 294.355 0.400 40 0 CCABRN CNC(=O)C[C@@H]1CN(Cc2ncccc2F)C[C@@H]1OC ZINC000585276749 359257794 /nfs/dbraw/zinc/25/77/94/359257794.db2.gz IJYOZFUMHRBYNK-MFKMUULPSA-N 0 0 281.331 0.804 40 0 CCABRN CC[C@@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21 ZINC000588227447 359318939 /nfs/dbraw/zinc/31/89/39/359318939.db2.gz SXSUQJUTMAEADO-SNVBAGLBSA-N 0 0 274.349 0.230 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)Cc2ccc(C)o2)[C@@H]1O ZINC000585290419 359261441 /nfs/dbraw/zinc/26/14/41/359261441.db2.gz CBVVSQKFYSOSOB-UPJWGTAASA-N 0 0 255.314 0.795 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cccc(C)n2)[C@@H]1OC ZINC000585287850 359262113 /nfs/dbraw/zinc/26/21/13/359262113.db2.gz FZGQLACECACIAL-MCIONIFRSA-N 0 0 294.351 0.891 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)C=Cc2c[nH]cn2)[C@H]1O ZINC000585290925 359262187 /nfs/dbraw/zinc/26/21/87/359262187.db2.gz IXVGDJCRGAKKND-MBWJUEOUSA-N 0 0 279.340 0.810 40 0 CCABRN Nc1cc(=O)[nH]c(=O)n1-c1ccc(Br)cc1 ZINC000003866561 283654994 /nfs/dbraw/zinc/65/49/94/283654994.db2.gz ZCWPLRQOAKXUNL-UHFFFAOYSA-N 0 0 282.097 0.871 40 0 CCABRN CN(C)C(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000222543480 189731934 /nfs/dbraw/zinc/73/19/34/189731934.db2.gz WAZAPSKKBUZANI-NSHDSACASA-N 0 0 270.354 0.707 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2ccnn2C)n1 ZINC000257326981 291618734 /nfs/dbraw/zinc/61/87/34/291618734.db2.gz WZIRIMXAINFOMY-LLVKDONJSA-N 0 0 275.312 0.665 40 0 CCABRN CC(C)Cn1cc(CNc2cc(C(N)=O)n(C)n2)cn1 ZINC000256050317 190003179 /nfs/dbraw/zinc/00/31/79/190003179.db2.gz DPLULRQYRBMMKK-UHFFFAOYSA-N 0 0 276.344 0.984 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 ZINC000257200783 190010454 /nfs/dbraw/zinc/01/04/54/190010454.db2.gz AEWSFNOEQRFYHU-LLVKDONJSA-N 0 0 275.312 0.665 40 0 CCABRN Cc1ncc(CNS(C)(=O)=O)c([C@@H]2CCCN2C)n1 ZINC000257229342 190015974 /nfs/dbraw/zinc/01/59/74/190015974.db2.gz FXSVIJXWDBDIGX-NSHDSACASA-N 0 0 284.385 0.601 40 0 CCABRN Cc1ccccc1CC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257233545 190016854 /nfs/dbraw/zinc/01/68/54/190016854.db2.gz GPRHZPDBHVBOEJ-UMVBOHGHSA-N 0 0 263.337 0.928 40 0 CCABRN Cn1ccnc1C(=O)N1CCO[C@H](c2cnccn2)C1 ZINC000257220040 190014485 /nfs/dbraw/zinc/01/44/85/190014485.db2.gz DJGJQFIOQXLHGU-NSHDSACASA-N 0 0 273.296 0.424 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)c3cnc[nH]c3=O)CCO2)n1 ZINC000257224806 190015138 /nfs/dbraw/zinc/01/51/38/190015138.db2.gz FDKOSVJRVFFMCP-SNVBAGLBSA-N 0 0 289.295 0.427 40 0 CCABRN Cc1cn(C)c([C@H]2CN(C(=O)Cn3ccnc3)CCO2)n1 ZINC000257243176 190018875 /nfs/dbraw/zinc/01/88/75/190018875.db2.gz IFTGDNPMDIHUKL-GFCCVEGCSA-N 0 0 289.339 0.525 40 0 CCABRN CC(C)n1nccc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257247082 190019421 /nfs/dbraw/zinc/01/94/21/190019421.db2.gz IXIQUEGLESHAHC-RAIGVLPGSA-N 0 0 281.356 0.810 40 0 CCABRN O=C(N[C@@H]1CCCNC1=O)c1cncc(-c2cncnc2)c1 ZINC000257268136 190023693 /nfs/dbraw/zinc/02/36/93/190023693.db2.gz MKJXNOLTPFSJGM-CYBMUJFWSA-N 0 0 297.318 0.547 40 0 CCABRN O=C(C1CC1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1 ZINC000257268085 190024255 /nfs/dbraw/zinc/02/42/55/190024255.db2.gz MKDNPRYSZUZQPE-STQMWFEESA-N 0 0 268.357 0.081 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2S(=O)(=O)c2cn[nH]c2)n1 ZINC000257259094 190021611 /nfs/dbraw/zinc/02/16/11/190021611.db2.gz KWUKBUNJLQXNBL-SNVBAGLBSA-N 0 0 297.340 0.203 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@H](c3ccnc(=O)[nH]3)C2)cn1 ZINC000257256006 190021787 /nfs/dbraw/zinc/02/17/87/190021787.db2.gz KJSBTIUUQUQTTF-JTQLQIEISA-N 0 0 287.323 0.936 40 0 CCABRN C[C@@]1(c2ncc(CNS(C)(=O)=O)cn2)CCCCO1 ZINC000257280928 190025794 /nfs/dbraw/zinc/02/57/94/190025794.db2.gz OMZGDIOYXCOPNY-LBPRGKRZSA-N 0 0 285.369 0.942 40 0 CCABRN CCn1cc(C(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)cn1 ZINC000257285854 190026874 /nfs/dbraw/zinc/02/68/74/190026874.db2.gz PJEVZTSPVOVNET-IJLUTSLNSA-N 0 0 267.329 0.561 40 0 CCABRN O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCC[C@H]1c1cc[nH]n1 ZINC000257285860 190027253 /nfs/dbraw/zinc/02/72/53/190027253.db2.gz PJEZCGYWGGWGBY-JTQLQIEISA-N 0 0 289.295 0.978 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)Cc3cnc[nH]3)CCO2)n1 ZINC000257273174 190025041 /nfs/dbraw/zinc/02/50/41/190025041.db2.gz NFNYAYLOSGEYQY-LLVKDONJSA-N 0 0 275.312 0.584 40 0 CCABRN Cc1nc(C)c(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)s1 ZINC000257289408 190027946 /nfs/dbraw/zinc/02/79/46/190027946.db2.gz PYMHWAHMQYCLPI-UWVGGRQHSA-N 0 0 295.364 0.489 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnccn2)n1 ZINC000257293461 190028296 /nfs/dbraw/zinc/02/82/96/190028296.db2.gz QPNAGLXSEPMADU-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN O=C(c1ccnnc1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257309950 190031937 /nfs/dbraw/zinc/03/19/37/190031937.db2.gz UDAKOCLKKABFRU-NSHDSACASA-N 0 0 259.269 0.413 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2nccc(C)n2)C1 ZINC000257316921 190033012 /nfs/dbraw/zinc/03/30/12/190033012.db2.gz VHOQRQSWIGWHIJ-SNVBAGLBSA-N 0 0 271.342 0.508 40 0 CCABRN OCCN(CCO)Cc1cnc([C@H]2CCCCO2)nc1 ZINC000257320823 190033810 /nfs/dbraw/zinc/03/38/10/190033810.db2.gz VYUBUPQUBWTROG-CYBMUJFWSA-N 0 0 281.356 0.505 40 0 CCABRN O=C(CN1CCCC1=O)N1CCO[C@@H](c2ccncc2)C1 ZINC000257329885 190034988 /nfs/dbraw/zinc/03/49/88/190034988.db2.gz XLXVLVXMAKGVNW-CYBMUJFWSA-N 0 0 289.335 0.604 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@@H](Cc2cc[nH]n2)C1 ZINC000257327732 190035117 /nfs/dbraw/zinc/03/51/17/190035117.db2.gz XCMFUHZGMNDEPG-ZDUSSCGKSA-N 0 0 292.383 0.523 40 0 CCABRN O=C(c1csnn1)N1CC[C@@H]2[C@H]1CC(=O)N2CC1CC1 ZINC000096081304 296299548 /nfs/dbraw/zinc/29/95/48/296299548.db2.gz YMJJLCVLWCGKEQ-GHMZBOCLSA-N 0 0 292.364 0.764 40 0 CCABRN O=c1n(Cc2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2C1 ZINC000016481049 285224318 /nfs/dbraw/zinc/22/43/18/285224318.db2.gz DOGNTWLOKKCSDT-TXEJJXNPSA-N 0 0 255.277 0.916 40 0 CCABRN c1ncn(Cc2cn3c(n2)CN([C@H]2CCOC2)CC3)n1 ZINC000096197387 256817592 /nfs/dbraw/zinc/81/75/92/256817592.db2.gz FGJXEZSJARRUEZ-LBPRGKRZSA-N 0 0 274.328 0.127 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@]12CCN(C(=O)c1ccnnc1)C2 ZINC000096228630 256830299 /nfs/dbraw/zinc/83/02/99/256830299.db2.gz POCNNHXQDMPWTE-FZMZJTMJSA-N 0 0 274.324 0.417 40 0 CCABRN CC(C)N[C@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 ZINC000019319135 388792224 /nfs/dbraw/zinc/79/22/24/388792224.db2.gz OOMMAJGEAJFYPR-GFCCVEGCSA-N 0 0 270.381 0.023 40 0 CCABRN CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@H]2[C@H](O)CO)O1 ZINC000004829158 388759697 /nfs/dbraw/zinc/75/96/97/388759697.db2.gz UISOMPJTKIBFPF-XFWSIPNHSA-N 0 0 262.302 0.011 40 0 CCABRN COc1ccc(OCC(=O)N2CCN(C=O)CC2)cc1 ZINC000010282614 388766871 /nfs/dbraw/zinc/76/68/71/388766871.db2.gz QOJCILIOINOAQE-UHFFFAOYSA-N 0 0 278.308 0.375 40 0 CCABRN CC1(C)OC[C@@H]([C@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)O1 ZINC000019045039 388791434 /nfs/dbraw/zinc/79/14/34/388791434.db2.gz JWWCLCNPTZHVLF-SVSWQMSJSA-N 0 0 260.286 0.375 40 0 CCABRN NC(=O)[C@@H]1CC(=O)N(c2ccccc2N2CCOCC2)C1 ZINC000045958070 388874710 /nfs/dbraw/zinc/87/47/10/388874710.db2.gz LYPBYMIGMZLWKD-LLVKDONJSA-N 0 0 289.335 0.361 40 0 CCABRN NC(=O)[C@@H]1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1 ZINC000045954046 388875352 /nfs/dbraw/zinc/87/53/52/388875352.db2.gz XIRBFCHLTYLZRZ-LLVKDONJSA-N 0 0 289.335 0.361 40 0 CCABRN CC(C)CNC(=O)CNS(=O)(=O)c1ccc(F)cc1 ZINC000045969701 388876379 /nfs/dbraw/zinc/87/63/79/388876379.db2.gz HLEANTPCCGWWAQ-UHFFFAOYSA-N 0 0 288.344 0.876 40 0 CCABRN CCOCCCn1c(CO)cnc1S(C)(=O)=O ZINC000047219268 388878990 /nfs/dbraw/zinc/87/89/90/388878990.db2.gz XZNBUFDPMZCSRJ-UHFFFAOYSA-N 0 0 262.331 0.206 40 0 CCABRN C[NH+](C)[C@](C(=O)[O-])(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072210155 388959610 /nfs/dbraw/zinc/95/96/10/388959610.db2.gz CMDOSJWACNQRCU-TZMCWYRMSA-N 0 0 297.376 0.963 40 0 CCABRN CN(C)S(=O)(=O)c1cncc(Cl)c1NN ZINC000072210721 388960435 /nfs/dbraw/zinc/96/04/35/388960435.db2.gz LEQYKTORHYGCLO-UHFFFAOYSA-N 0 0 250.711 0.271 40 0 CCABRN Nc1c(Br)cncc1S(N)(=O)=O ZINC000072210824 388960447 /nfs/dbraw/zinc/96/04/47/388960447.db2.gz SRKHYXUWVLBRJF-UHFFFAOYSA-N 0 0 252.093 0.074 40 0 CCABRN O=S(=O)(c1c[nH]ccc1=S)N1CCOCC1 ZINC000072210654 388960807 /nfs/dbraw/zinc/96/08/07/388960807.db2.gz QUSZEFPCJCMEPR-UHFFFAOYSA-N 0 0 260.340 0.391 40 0 CCABRN CC(=O)N(C[C@@H]1CCC[N@H+](CC(=O)[O-])C1)C1CC1 ZINC000079418401 388997128 /nfs/dbraw/zinc/99/71/28/388997128.db2.gz JMWMRETXJCCKGI-LLVKDONJSA-N 0 0 254.330 0.794 40 0 CCABRN NC(=O)N1C[C@H]2CN(C(=O)c3cccs3)C[C@H]2C1 ZINC000096182230 389046812 /nfs/dbraw/zinc/04/68/12/389046812.db2.gz MXKGCMTZEUGALH-DTORHVGOSA-N 0 0 265.338 0.831 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccncn2)[C@@H]2CCCO[C@@H]21 ZINC000096187007 389048509 /nfs/dbraw/zinc/04/85/09/389048509.db2.gz RGEDHQLBDMNEDY-WOPDTQHZSA-N 0 0 263.297 0.495 40 0 CCABRN Cc1nnn2c1COC[C@@H](CNC(=O)c1ccc[nH]1)C2 ZINC000096199339 389050793 /nfs/dbraw/zinc/05/07/93/389050793.db2.gz XRMMUFBTYNRQAR-JTQLQIEISA-N 0 0 275.312 0.491 40 0 CCABRN CCOCC(=O)N1C[C@@H]2C[C@H](Cc3nnc(C)o3)O[C@@H]2C1 ZINC000096209832 389052707 /nfs/dbraw/zinc/05/27/07/389052707.db2.gz FDHIJNUADNLHAU-QJPTWQEYSA-N 0 0 295.339 0.573 40 0 CCABRN O=C([O-])C[N@@H+]1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@@H]21 ZINC000096250107 389056800 /nfs/dbraw/zinc/05/68/00/389056800.db2.gz SZOQXYYGRFYPCR-NTZNESFSSA-N 0 0 293.323 0.419 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@H](S(=O)(=O)CC)[C@H]1c1ccccc1 ZINC000242701544 389202659 /nfs/dbraw/zinc/20/26/59/389202659.db2.gz WHKGZJFZYKLEBO-BZPMIXESSA-N 0 0 297.376 0.848 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C[NH3+])CO ZINC000252515619 389265474 /nfs/dbraw/zinc/26/54/74/389265474.db2.gz MFPVUQGGZJWBJX-TUAOUCFPSA-N 0 0 273.329 0.274 40 0 CCABRN CCOc1ccccc1-n1nnnc1SCC(=O)NC ZINC000001357503 169696087 /nfs/dbraw/zinc/69/60/87/169696087.db2.gz BBSUQDXIFZJCJH-UHFFFAOYSA-N 0 0 293.352 0.899 40 0 CCABRN COC(=O)C(=O)Cc1cccc(OC(C)=O)c1C(=O)OC ZINC000001597148 169721913 /nfs/dbraw/zinc/72/19/13/169721913.db2.gz WHGUSQGBJGIMAD-UHFFFAOYSA-N 0 0 294.259 0.683 40 0 CCABRN O=S1(=O)CC[C@H](N[C@@H]2Nc3ccccc3NO2)C1 ZINC000575421379 390839412 /nfs/dbraw/zinc/83/94/12/390839412.db2.gz PLLTVARLFYZLEN-GZMMTYOYSA-N 0 0 269.326 0.516 40 0 CCABRN CN(C)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575422258 390839461 /nfs/dbraw/zinc/83/94/61/390839461.db2.gz UFCCCDDNEGPMEQ-STQMWFEESA-N 0 0 284.381 0.123 40 0 CCABRN O=S1(=O)C[C@@H]2N[C@H](C(Cl)(Cl)Cl)N[C@@H]2C1 ZINC000019331005 304796252 /nfs/dbraw/zinc/79/62/52/304796252.db2.gz FFZJHLUDZSHHEC-ZXFHETKHSA-N 0 0 279.576 0.041 40 0 CCABRN O=c1[nH]c(=O)n([C@H]2CCCCO2)cc1Br ZINC000001638367 296524011 /nfs/dbraw/zinc/52/40/11/296524011.db2.gz YKSYKEJFDYVOEW-SSDOTTSWSA-N 0 0 275.102 0.998 40 0 CCABRN CCOCC(=O)N1CCOC[C@@H]1c1nc(C)c[nH]1 ZINC000257273786 286022574 /nfs/dbraw/zinc/02/25/74/286022574.db2.gz NIEDLAWDJDPFPU-SNVBAGLBSA-N 0 0 253.302 0.655 40 0 CCABRN CCOC[C@@H]1CCOC12CN(CC(=O)N1CCCC1)C2 ZINC000253386050 286153162 /nfs/dbraw/zinc/15/31/62/286153162.db2.gz VKZBVCCDGZCXKY-ZDUSSCGKSA-N 0 0 282.384 0.736 40 0 CCABRN CCO[C@@H]1CCOC2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248115580 286216699 /nfs/dbraw/zinc/21/66/99/286216699.db2.gz INUMFONSUABKGD-LLVKDONJSA-N 0 0 279.340 0.830 40 0 CCABRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218250589 292238167 /nfs/dbraw/zinc/23/81/67/292238167.db2.gz UVJBVJMFMUZMMX-NEPJUHHUSA-N 0 0 270.350 0.476 40 0 CCABRN CC(=O)O[C@H]1O[C@@H](CF)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000001727985 169751612 /nfs/dbraw/zinc/75/16/12/169751612.db2.gz ZPMKLVJPAIKLDU-MMWGEVLESA-N 0 0 278.232 0.107 40 0 CCABRN Cc1nnc(SCC(=O)NCc2ccccc2)n1N ZINC000003486497 169891966 /nfs/dbraw/zinc/89/19/66/169891966.db2.gz KDRRWLYGXZEALL-UHFFFAOYSA-N 0 0 277.353 0.709 40 0 CCABRN CC(=O)OC[C@@H]1OC=C[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004758420 170012785 /nfs/dbraw/zinc/01/27/85/170012785.db2.gz LLPWGHLVUPBSLP-GRYCIOLGSA-N 0 0 272.253 0.325 40 0 CCABRN CSc1nnc(CNC(=O)N2CCCC2)n1C ZINC000005001684 170053042 /nfs/dbraw/zinc/05/30/42/170053042.db2.gz UFGHYBZFXXVSQS-UHFFFAOYSA-N 0 0 255.347 0.842 40 0 CCABRN COC(=O)C[C@@]1(C(=O)OC)Nc2ccccc2C(=O)O1 ZINC000005104687 170066457 /nfs/dbraw/zinc/06/64/57/170066457.db2.gz BOYVOXXOEAREBW-CYBMUJFWSA-N 0 0 279.248 0.701 40 0 CCABRN COCCCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1 ZINC000005251273 170079722 /nfs/dbraw/zinc/07/97/22/170079722.db2.gz JXHSWULSWVFVLK-UHFFFAOYSA-N 0 0 294.307 0.564 40 0 CCABRN CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)c1ccccc1 ZINC000005434605 170099169 /nfs/dbraw/zinc/09/91/69/170099169.db2.gz DREJUQLLJMEMIK-ZDUSSCGKSA-N 0 0 279.336 0.755 40 0 CCABRN COc1cc2nc(NCCO)nc(N)c2cc1OC ZINC000005570091 170115056 /nfs/dbraw/zinc/11/50/56/170115056.db2.gz XJPRVPXGRRKTQK-UHFFFAOYSA-N 0 0 264.285 0.633 40 0 CCABRN CC(=O)NC1=NC(=O)/C(=C/c2ccc3c(c2)OCO3)N1C ZINC000005602233 170118659 /nfs/dbraw/zinc/11/86/59/170118659.db2.gz TWZXXCLGIQVRIT-YHYXMXQVSA-N 0 0 287.275 0.720 40 0 CCABRN CCOc1ccccc1NC(=O)C(=O)N[C@@H](CC)CO ZINC000007073707 170266878 /nfs/dbraw/zinc/26/68/78/170266878.db2.gz RHWQYRATINUFMM-JTQLQIEISA-N 0 0 280.324 0.911 40 0 CCABRN COc1ccc(/C=C(/NC(C)=O)C(N)=O)cc1OC ZINC000008555000 170340240 /nfs/dbraw/zinc/34/02/40/170340240.db2.gz JLXHBGPOJKUVTJ-UXBLZVDNSA-N 0 0 264.281 0.666 40 0 CCABRN C[C@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1F ZINC000009993319 170392794 /nfs/dbraw/zinc/39/27/94/170392794.db2.gz WUUNCPDRPADPCB-LURJTMIESA-N 0 0 274.679 0.915 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O ZINC000011176365 170416313 /nfs/dbraw/zinc/41/63/13/170416313.db2.gz GXYOFKQPDCMQAW-UHFFFAOYSA-N 0 0 284.337 0.579 40 0 CCABRN Cc1cc(-c2cc(N)c(=O)n([C@H](C)C(N)=O)n2)c(C)o1 ZINC000012183714 170472403 /nfs/dbraw/zinc/47/24/03/170472403.db2.gz KBJJLHJZPFEXHI-SSDOTTSWSA-N 0 0 276.296 0.749 40 0 CCABRN O=C(Cn1cncn1)Nc1ccc2c(c1)CC(=O)N2 ZINC000019346192 170776379 /nfs/dbraw/zinc/77/63/79/170776379.db2.gz IVOUIRYLJJVKML-UHFFFAOYSA-N 0 0 257.253 0.411 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN(C(=O)c2cncnc2C)C1 ZINC000019746666 170851904 /nfs/dbraw/zinc/85/19/04/170851904.db2.gz CZYZCSHZUWTAIH-AWEZNQCLSA-N 0 0 276.340 0.773 40 0 CCABRN CC(C)(C)NC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000040167496 174199038 /nfs/dbraw/zinc/19/90/38/174199038.db2.gz NVSCNKFUNNQCBE-ZETCQYMHSA-N 0 0 250.389 0.436 40 0 CCABRN NC(=O)c1ccc(Cl)c(N2C[C@H](C(N)=O)CC2=O)c1 ZINC000045953311 175388850 /nfs/dbraw/zinc/38/88/50/175388850.db2.gz LIKOQQLJKMQUIR-SSDOTTSWSA-N 0 0 281.699 0.277 40 0 CCABRN CNc1ncc(C[NH2+][C@@H](CCSC)C(=O)[O-])cn1 ZINC000062717509 175673175 /nfs/dbraw/zinc/67/31/75/175673175.db2.gz TXJHVEHGHKDSLB-VIFPVBQESA-N 0 0 270.358 0.814 40 0 CCABRN CC(=O)N1CCC[C@]2(C1)CN(C(=O)[C@@H]1CCCO1)CCO2 ZINC000063527714 175687307 /nfs/dbraw/zinc/68/73/07/175687307.db2.gz GATRCBHPOVCPCS-ZFWWWQNUSA-N 0 0 296.367 0.405 40 0 CCABRN CN(C)C(=O)Cn1cc(I)c(N)n1 ZINC000072339481 176371280 /nfs/dbraw/zinc/37/12/80/176371280.db2.gz QHYISUFFQYLJJD-UHFFFAOYSA-N 0 0 294.096 0.158 40 0 CCABRN O=C(Cn1nnc2ccccc21)N1CCn2cnnc2C1 ZINC000072346438 176373065 /nfs/dbraw/zinc/37/30/65/176373065.db2.gz NWLQEBKMBDBWJG-UHFFFAOYSA-N 0 0 283.295 0.065 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2coc(C)n2)CCN1C(C)C ZINC000072350937 176373624 /nfs/dbraw/zinc/37/36/24/176373624.db2.gz KXCNZOHGQZGIRI-GFCCVEGCSA-N 0 0 294.355 0.264 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@H](c2cnccn2)C1 ZINC000072357171 176375985 /nfs/dbraw/zinc/37/59/85/176375985.db2.gz ZNAOXBLAQYLTPD-JTQLQIEISA-N 0 0 270.358 0.462 40 0 CCABRN Cc1cc(N2CCC[C@H]2CCNS(C)(=O)=O)ncn1 ZINC000072369038 176383763 /nfs/dbraw/zinc/38/37/63/176383763.db2.gz DGYPZIQEXHPBDU-NSHDSACASA-N 0 0 284.385 0.693 40 0 CCABRN COCC(=O)N1CCC[C@H]1c1cncc(-n2ccnc2)n1 ZINC000072378461 176385511 /nfs/dbraw/zinc/38/55/11/176385511.db2.gz XHSKGDKADADTHK-LBPRGKRZSA-N 0 0 287.323 0.972 40 0 CCABRN Cc1cc(N(C)C)nc([C@@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000072381076 176387584 /nfs/dbraw/zinc/38/75/84/176387584.db2.gz GNZHJCARUSTOPA-LLVKDONJSA-N 0 0 298.412 0.990 40 0 CCABRN COCCC(=O)N1CC[C@H](Cc2nccn2C)C1 ZINC000072383352 176388905 /nfs/dbraw/zinc/38/89/05/176388905.db2.gz PLNAICDCEXXJJR-LLVKDONJSA-N 0 0 251.330 0.848 40 0 CCABRN Cc1cncc(C2CCN(S(=O)(=O)N(C)C)CC2)n1 ZINC000072385333 176390105 /nfs/dbraw/zinc/39/01/05/176390105.db2.gz YWFZCJSRWFGUOS-UHFFFAOYSA-N 0 0 284.385 0.771 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000072386285 176391655 /nfs/dbraw/zinc/39/16/55/176391655.db2.gz MPOAHRDSZNNMQW-VIFPVBQESA-N 0 0 281.341 0.619 40 0 CCABRN CN1CCC[C@H]1c1cncc(C(=O)N2CCOCC2)n1 ZINC000072387021 176392828 /nfs/dbraw/zinc/39/28/28/176392828.db2.gz VYWGHBFUCYFCHV-ZDUSSCGKSA-N 0 0 276.340 0.716 40 0 CCABRN COCC(=O)N[C@@H]1CCC(=O)N[C@H]1c1ccc(F)cc1 ZINC000072397412 176394306 /nfs/dbraw/zinc/39/43/06/176394306.db2.gz PEWANMUMGQOOIJ-RISCZKNCSA-N 0 0 280.299 0.908 40 0 CCABRN O=C(Cn1ncn2c3ccoc3cc2c1=O)NC1CCC1 ZINC000072397694 176395850 /nfs/dbraw/zinc/39/58/50/176395850.db2.gz LXLKEGZSWBCBBD-UHFFFAOYSA-N 0 0 286.291 0.911 40 0 CCABRN CC(C)NC(=O)OC[C@](C)(COC(N)=O)C[C@H](C)O ZINC000077293447 177249865 /nfs/dbraw/zinc/24/98/65/177249865.db2.gz NDWLQBKONOLZFQ-CABZTGNLSA-N 0 0 276.333 0.994 40 0 in-vitro CCABRN CC(=O)N1CCn2cc(C(=O)N3CCOCC3)nc2[C@H]1C ZINC000247959525 277013599 /nfs/dbraw/zinc/01/35/99/277013599.db2.gz VBLMZIHNKHLOHA-SNVBAGLBSA-N 0 0 292.339 0.279 40 0 CCABRN CC(=O)OC[C@@H]1[C@H](OC(C)=O)C[C@H]2OC(=O)C[C@@H]21 ZINC000104281501 278219538 /nfs/dbraw/zinc/21/95/38/278219538.db2.gz DOCCMIOGWPGCIS-LMLFDSFASA-N 0 0 256.254 0.433 40 0 CCABRN Cn1cccc1C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257328882 279369177 /nfs/dbraw/zinc/36/91/77/279369177.db2.gz XHLXQXMWPQNYDQ-NQBHXWOUSA-N 0 0 274.324 0.716 40 0 CCABRN CC(C)c1c(I)[nH]c(=O)[nH]c1=O ZINC000098175219 280565248 /nfs/dbraw/zinc/56/52/48/280565248.db2.gz XYCZGPVVMZJRJK-UHFFFAOYSA-N 0 0 280.065 0.791 40 0 CCABRN CN(C)C(=O)[C@H]1CCC2(CCN(S(C)(=O)=O)CC2)O1 ZINC000096109921 289016778 /nfs/dbraw/zinc/01/67/78/289016778.db2.gz NRLMQDZBPVSLBK-SNVBAGLBSA-N 0 0 290.385 0.048 40 0 CCABRN CN1C(=O)CCC[C@]12CCCN(S(=O)(=O)C1CC1)C2 ZINC000096049988 289791492 /nfs/dbraw/zinc/79/14/92/289791492.db2.gz WZWQOLYJUYCLEC-CYBMUJFWSA-N 0 0 286.397 0.956 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CCCCN2S(C)(=O)=O)n1 ZINC000072381683 301059528 /nfs/dbraw/zinc/05/95/28/301059528.db2.gz IAZDTUKAPKILJM-SECBINFHSA-N 0 0 271.342 0.565 40 0 CCABRN CC(C)(C)OC(=O)[C@H](C(=O)[O-])[C@@H]([NH3+])Cc1ccncc1 ZINC000071610477 327104978 /nfs/dbraw/zinc/10/49/78/327104978.db2.gz YHLCLOHHEMWMIK-QWRGUYRKSA-N 0 0 280.324 0.994 40 0 CCABRN O=C(CN1[C@@H]2CC[C@H]1CNC(=O)C2)NCc1ccccc1 ZINC000247847260 334290856 /nfs/dbraw/zinc/29/08/56/334290856.db2.gz FCPNMXRICXUWHU-KGLIPLIRSA-N 0 0 287.363 0.656 40 0 CCABRN CCOC(=O)COc1ccc(S(N)(=O)=O)cc1 ZINC000340680486 520803199 /nfs/dbraw/zinc/80/31/99/520803199.db2.gz VGVCVAOVRAVVGK-UHFFFAOYSA-N 0 0 259.283 0.276 40 0 CCABRN O=C(NCCn1nnn(-c2cccs2)c1=O)C1CCC1 ZINC000072398376 526477912 /nfs/dbraw/zinc/47/79/12/526477912.db2.gz IICFYVMZCVPUNO-UHFFFAOYSA-N 0 0 293.352 0.407 40 0 CCABRN CCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCCO ZINC000222747631 528297213 /nfs/dbraw/zinc/29/72/13/528297213.db2.gz YMTBAECYQGVRKH-GFCCVEGCSA-N 0 0 278.352 0.922 40 0 CCABRN CS(=O)(=O)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21 ZINC000096042608 185070927 /nfs/dbraw/zinc/07/09/27/185070927.db2.gz SHSDJVMKAJAUHB-WZRBSPASSA-N 0 0 298.364 0.652 40 0 CCABRN CS(=O)(=O)N1CC[C@H]2C[C@H](c3ccncn3)O[C@@H]2C1 ZINC000096046143 185072094 /nfs/dbraw/zinc/07/20/94/185072094.db2.gz OJPGKLHOLKBPBH-MVWJERBFSA-N 0 0 283.353 0.588 40 0 CCABRN COC[C@H]1c2nnn(CC3CC3)c2CCN1C(=O)N(C)C ZINC000096060580 185081496 /nfs/dbraw/zinc/08/14/96/185081496.db2.gz ZMPAKDIISGTKOV-LBPRGKRZSA-N 0 0 293.371 0.915 40 0 CCABRN CC(=O)N1CCC2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000096070879 185086868 /nfs/dbraw/zinc/08/68/68/185086868.db2.gz TXHUEGDQXUZSOF-UHFFFAOYSA-N 0 0 260.297 0.171 40 0 CCABRN Cc1oncc1C(=O)N1CCn2cc(CN(C)C)nc2C1 ZINC000096067947 185085552 /nfs/dbraw/zinc/08/55/52/185085552.db2.gz KMVHBQOVWOATNP-UHFFFAOYSA-N 0 0 289.339 0.897 40 0 CCABRN CNC(=O)CO[C@@H]1CO[C@]2(CCN(c3cccnc3)C2)C1 ZINC000096072307 185087608 /nfs/dbraw/zinc/08/76/08/185087608.db2.gz VOJGGCWQIHZPNK-DZGCQCFKSA-N 0 0 291.351 0.582 40 0 CCABRN CN1CCOCC12CCN(C(=O)c1cnccn1)CC2 ZINC000096074583 185088714 /nfs/dbraw/zinc/08/87/14/185088714.db2.gz IDUSFTJFCRDYBT-UHFFFAOYSA-N 0 0 276.340 0.413 40 0 CCABRN COCC(=O)N1Cc2c(CN3CCCC3=O)nn(C)c2C1 ZINC000096084470 185092714 /nfs/dbraw/zinc/09/27/14/185092714.db2.gz ITVGOGFWBNGSFU-UHFFFAOYSA-N 0 0 292.339 0.031 40 0 CCABRN CCn1c(=O)ccc2c1CC[C@H](NC(=O)c1ccnnc1)C2 ZINC000096092494 185094648 /nfs/dbraw/zinc/09/46/48/185094648.db2.gz CSOOVLYMTJTDMW-ZDUSSCGKSA-N 0 0 298.346 0.946 40 0 CCABRN COCC(=O)N1CCn2c(COC)cnc2[C@@H]1C ZINC000096109585 185099556 /nfs/dbraw/zinc/09/95/56/185099556.db2.gz WPPATGVKHNLMRW-VIFPVBQESA-N 0 0 253.302 0.579 40 0 CCABRN CS(=O)(=O)NC[C@H]1COCc2nc3cccnc3n21 ZINC000096112558 185100796 /nfs/dbraw/zinc/10/07/96/185100796.db2.gz UPTIHZSMFQOGIJ-QMMMGPOBSA-N 0 0 282.325 0.052 40 0 biogenic,in-vitro CCABRN CCN1C[C@H]2CCN(C(=O)NC)CC[C@H]2S1(=O)=O ZINC000096145538 185106309 /nfs/dbraw/zinc/10/63/09/185106309.db2.gz LDRKHWBZQXMVGP-NXEZZACHSA-N 0 0 275.374 0.072 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CO2)cc1 ZINC000095096862 349589789 /nfs/dbraw/zinc/58/97/89/349589789.db2.gz YOQNQNWABHQPBA-SNVBAGLBSA-N 0 0 270.310 0.322 40 0 CCABRN OCCN1CCO[C@]2(CCCN(c3ncccn3)C2)C1 ZINC000096226797 349618263 /nfs/dbraw/zinc/61/82/63/349618263.db2.gz FRINFGKZJKSLRI-CQSZACIVSA-N 0 0 278.356 0.140 40 0 CCABRN CC(=O)N[C@H](c1c(C)[nH][nH]c1=O)C(Cl)(Cl)Cl ZINC000100989716 349660777 /nfs/dbraw/zinc/66/07/77/349660777.db2.gz XFTHKTNRRGKVAM-PHDIDXHHSA-N 0 0 286.546 0.983 40 0 CCABRN CCOC(=O)c1cnc(=O)n(CC(F)(F)F)c1 ZINC000098214162 349654566 /nfs/dbraw/zinc/65/45/66/349654566.db2.gz RMXNANSSOGENFM-UHFFFAOYSA-N 0 0 250.176 0.982 40 0 CCABRN Cn1ccs/c1=N\C(=O)CNC(=O)Cc1ccccc1 ZINC000102822787 349685285 /nfs/dbraw/zinc/68/52/85/349685285.db2.gz SNLCMBUTHNIUTQ-PEZBUJJGSA-N 0 0 289.360 0.873 40 0 CCABRN CO[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@H](O)CO ZINC000107441652 349737081 /nfs/dbraw/zinc/73/70/81/349737081.db2.gz GWIJXRQWFMLKAN-ROHXPCBUSA-N 0 0 274.313 0.155 40 0 CCABRN O=C1c2ccccc2C(=O)N1CCn1nncc1CO ZINC000114174271 349823563 /nfs/dbraw/zinc/82/35/63/349823563.db2.gz SGYVUTCXHZCZMU-UHFFFAOYSA-N 0 0 272.264 0.067 40 0 CCABRN NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1 ZINC000114990116 349849644 /nfs/dbraw/zinc/84/96/44/349849644.db2.gz HYTSWLKLRKLRHK-NEPJUHHUSA-N 0 0 275.308 0.872 40 0 CCABRN COc1cccc(CN2CCN3C(=O)NC[C@H]3C2)n1 ZINC000085436150 179063120 /nfs/dbraw/zinc/06/31/20/179063120.db2.gz POLVHLORKLCUJD-NSHDSACASA-N 0 0 262.313 0.300 40 0 biogenic,in-vitro CCABRN COc1ccc(CCN(C)C(=S)NN)cc1OC ZINC000000028367 347936837 /nfs/dbraw/zinc/93/68/37/347936837.db2.gz CIGXEVQFXURUEC-UHFFFAOYSA-N 0 0 269.370 0.926 40 0 CCABRN CCOC(=O)c1cn2nc(OS(C)(=O)=O)cc2nc1C ZINC000003017172 347976557 /nfs/dbraw/zinc/97/65/57/347976557.db2.gz XBGDIIOVOQUKKE-UHFFFAOYSA-N 0 0 299.308 0.553 40 0 CCABRN CSCC[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000001605257 347957712 /nfs/dbraw/zinc/95/77/12/347957712.db2.gz ZYTPOUNUXRBYGW-YUMQZZPRSA-N 0 0 280.415 0.389 40 0 endogenous,in-man CCABRN CO[C@H]1OCC[C@H](n2c(C)cc3c2ncnc3N)[C@H]1O ZINC000001590245 347958114 /nfs/dbraw/zinc/95/81/14/347958114.db2.gz QQNOXGJKYUANJP-CWSCBRNRSA-N 0 0 278.312 0.617 40 0 CCABRN CCOC(=O)c1cnc(=O)n(Cc2ccccc2)c1N ZINC000001666700 347959739 /nfs/dbraw/zinc/95/97/39/347959739.db2.gz CMCLHIUHKZOWTF-UHFFFAOYSA-N 0 0 273.292 0.881 40 0 CCABRN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000002384941 347967141 /nfs/dbraw/zinc/96/71/41/347967141.db2.gz OIDKVWTWGDWMHY-NEPJUHHUSA-N 0 0 278.308 0.256 40 0 endogenous,in-man CCABRN CC[C@H](C)NS(=O)(=O)c1ccc(-n2cnnn2)cc1 ZINC000000416467 347946390 /nfs/dbraw/zinc/94/63/90/347946390.db2.gz BOBNHARIXCYBAZ-VIFPVBQESA-N 0 0 281.341 0.739 40 0 CCABRN COc1cc(OC)cc(-n2nnnc2SCC(N)=O)c1 ZINC000000415259 347946567 /nfs/dbraw/zinc/94/65/67/347946567.db2.gz ZDYLPQSXXYTMGY-UHFFFAOYSA-N 0 0 295.324 0.257 40 0 CCABRN COc1ccc(O[C@@H](C)C(=O)N2CCN(C=O)CC2)cc1 ZINC000000514375 347949428 /nfs/dbraw/zinc/94/94/28/347949428.db2.gz OKNNPLXCKCPSKR-LBPRGKRZSA-N 0 0 292.335 0.763 40 0 CCABRN C[N+](=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])c1 ZINC000003886865 347987198 /nfs/dbraw/zinc/98/71/98/347987198.db2.gz GQAJWVCFHDRARN-NSHDSACASA-O 0 0 299.328 0.965 40 0 CCABRN CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)[C@@H](C)O ZINC000004403305 347994226 /nfs/dbraw/zinc/99/42/26/347994226.db2.gz MKFOCLXLRFQETN-BGZDPUMWSA-N 0 0 270.416 0.282 40 0 CCABRN CC(=O)c1ccc(N[C@H]2C[C@@H](O)[C@H](O)CO2)cc1 ZINC000004478339 347995173 /nfs/dbraw/zinc/99/51/73/347995173.db2.gz SQBWBPBOWMPMLI-JHJVBQTASA-N 0 0 251.282 0.769 40 0 CCABRN CCNC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O ZINC000005979436 348003441 /nfs/dbraw/zinc/00/34/41/348003441.db2.gz SSYNLQAFCWQSMD-UHFFFAOYSA-N 0 0 298.364 0.791 40 0 CCABRN Cc1cc2c(cc1/C=C(/C#N)C(=O)NC(N)=O)OCO2 ZINC000008336771 348012035 /nfs/dbraw/zinc/01/20/35/348012035.db2.gz GYZJIBIZYQWCLX-OQFOIZHKSA-N 0 0 273.248 0.826 40 0 CCABRN CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000013140234 348025782 /nfs/dbraw/zinc/02/57/82/348025782.db2.gz NQAOTSAYIYBMOK-UHFFFAOYSA-N 0 0 268.342 0.473 40 0 CCABRN CC1CCN(c2nc([C@@H]3CC(=O)N(C)C3)cc(=O)[nH]2)CC1 ZINC000019497034 348063904 /nfs/dbraw/zinc/06/39/04/348063904.db2.gz HMKPCLQHYCQJKF-LLVKDONJSA-N 0 0 290.367 0.952 40 0 CCABRN CCCNC(=O)[C@@H]1CCN(C(=O)c2ccnn2CC)C1 ZINC000019747888 348069148 /nfs/dbraw/zinc/06/91/48/348069148.db2.gz VCRYWCBKEVQPEK-LLVKDONJSA-N 0 0 278.356 0.891 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@H]3OC(C)(C)O[C@@]3(CO)[C@@H]2O1 ZINC000016605368 348049333 /nfs/dbraw/zinc/04/93/33/348049333.db2.gz HVDRMLNGZJXRDH-HNBLOZHYSA-N 0 0 260.286 0.377 40 0 CCABRN O=C(Nc1nc2ncn(CCO)c2c(=O)[nH]1)c1ccccc1 ZINC000016957459 348050964 /nfs/dbraw/zinc/05/09/64/348050964.db2.gz IPXXHMZAKYXEIO-UHFFFAOYSA-N 0 0 299.290 0.364 40 0 CCABRN Cc1cc(C)n2nc(C(=O)NC[C@H]3CCCOC3)nc2n1 ZINC000019117342 348058376 /nfs/dbraw/zinc/05/83/76/348058376.db2.gz VSIHILHQVMIAMU-LLVKDONJSA-N 0 0 289.339 0.898 40 0 CCABRN O=C(Cn1nnc2ccccc21)NCCCn1ccnc1 ZINC000028224700 348105849 /nfs/dbraw/zinc/10/58/49/348105849.db2.gz PKUYGIRSVZRALU-UHFFFAOYSA-N 0 0 284.323 0.834 40 0 CCABRN COC[C@H](OC)[C@@H]1O[C@@H](OC)[C@@H](OC)[C@@H]1OC ZINC000025626315 348090966 /nfs/dbraw/zinc/09/09/66/348090966.db2.gz MWCGWFVDFLEGFY-QUARPLMYSA-N 0 0 250.291 0.049 40 0 CCABRN COC(=O)CN(C(=O)CC(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000032641269 348135766 /nfs/dbraw/zinc/13/57/66/348135766.db2.gz XWNKVJIBARDGNA-SNVBAGLBSA-N 0 0 291.369 0.221 40 0 CCABRN CC(C)(C)OC(=O)NOCCOCCOCCO ZINC000034758880 348151315 /nfs/dbraw/zinc/15/13/15/348151315.db2.gz MSPPJFIQLDPGQQ-UHFFFAOYSA-N 0 0 265.306 0.468 40 0 CCABRN COCCNC(=O)C(=O)Nc1ccc(F)cc1C ZINC000042646208 348288194 /nfs/dbraw/zinc/28/81/94/348288194.db2.gz NEUWZRFLKSINDJ-UHFFFAOYSA-N 0 0 254.261 0.835 40 0 CCABRN CC(C)NC(=O)Cn1nc2n(C)c3ccccc3n2c1=O ZINC000057467196 348610476 /nfs/dbraw/zinc/61/04/76/348610476.db2.gz WUNWPSUYORIEIS-UHFFFAOYSA-N 0 0 287.323 0.512 40 0 CCABRN Cc1ccc(C(=O)NCCN2C(=O)CCC2=O)s1 ZINC000072818792 348934686 /nfs/dbraw/zinc/93/46/86/348934686.db2.gz PFXGCMJBUQEBGG-UHFFFAOYSA-N 0 0 266.322 0.935 40 0 CCABRN Cc1nc(N)cc([C@H]2CN(c3ncccn3)CCO2)n1 ZINC000072387710 348922544 /nfs/dbraw/zinc/92/25/44/348922544.db2.gz YLNFBAOKJQRSSQ-LLVKDONJSA-N 0 0 272.312 0.735 40 0 CCABRN COc1ccc(CCNC(=O)N2C[C@H]3C[C@@H]2C(=O)O3)cc1 ZINC000075162547 349025522 /nfs/dbraw/zinc/02/55/22/349025522.db2.gz AIPSIUYVRHZSLF-CHWSQXEVSA-N 0 0 290.319 0.947 40 0 CCABRN CCOC(=O)C(=O)NN1C(=O)COc2ccccc21 ZINC000255188022 352541716 /nfs/dbraw/zinc/54/17/16/352541716.db2.gz IIMMFAUGUKIFTJ-UHFFFAOYSA-N 0 0 264.237 0.006 40 0 CCABRN CC1(C)OC[C@H]([C@@H]2O[C@H](O)[C@@H]3OC(C)(C)O[C@@H]32)O1 ZINC000146332326 350466893 /nfs/dbraw/zinc/46/68/93/350466893.db2.gz JWWCLCNPTZHVLF-ZOZBQHSOSA-N 0 0 260.286 0.375 40 0 CCABRN O=C(c1ccnnc1)N1CCO[C@H]2[C@H]1CC[C@H]2CO ZINC000107256760 186164469 /nfs/dbraw/zinc/16/44/69/186164469.db2.gz CDTJKUDZAHGWAM-QJPTWQEYSA-N 0 0 263.297 0.089 40 0 CCABRN Cc1cnc(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)N(C)C)cn1 ZINC000107253841 186164520 /nfs/dbraw/zinc/16/45/20/186164520.db2.gz YPKCUGCEZXLHLS-IAZYJMLFSA-N 0 0 289.339 0.127 40 0 CCABRN CON(C)C(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000167340574 350808867 /nfs/dbraw/zinc/80/88/67/350808867.db2.gz BNUXNPKLXGBSNW-NSHDSACASA-N 0 0 282.296 0.294 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)N(C)c1ccccc1 ZINC000175675043 351139365 /nfs/dbraw/zinc/13/93/65/351139365.db2.gz SKLRLEQPLJRFEJ-UHFFFAOYSA-N 0 0 270.354 0.931 40 0 CCABRN CCOC(=O)N1CCN=C1S[C@H]1CCS(=O)(=O)C1 ZINC000217358500 351947216 /nfs/dbraw/zinc/94/72/16/351947216.db2.gz BUFANGFZVWITHO-QMMMGPOBSA-N 0 0 292.382 0.735 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC ZINC000218023222 351953083 /nfs/dbraw/zinc/95/30/83/351953083.db2.gz WHKGZJFZYKLEBO-MBNYWOFBSA-N 0 0 297.376 0.848 40 0 CCABRN COC[C@@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076173 351954308 /nfs/dbraw/zinc/95/43/08/351954308.db2.gz AKKUXXIJJDOKPQ-FRRDWIJNSA-N 0 0 285.365 0.550 40 0 CCABRN CCOC(=O)[C@H]1[C@@H](OC)C(=O)N1Cc1ccccc1 ZINC000218278887 351956260 /nfs/dbraw/zinc/95/62/60/351956260.db2.gz GJBCJMXNQYZUNW-VXGBXAGGSA-N 0 0 263.293 0.976 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218522464 351959318 /nfs/dbraw/zinc/95/93/18/351959318.db2.gz QSYZRGCBUDMZIR-MDZLAQPJSA-N 0 0 283.349 0.678 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218578641 351959955 /nfs/dbraw/zinc/95/99/55/351959955.db2.gz DIXPNMYYHODTFO-JFGNBEQYSA-N 0 0 287.312 0.366 40 0 CCABRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218562157 351960069 /nfs/dbraw/zinc/96/00/69/351960069.db2.gz FZMZECCPMXHUAZ-NTZNESFSSA-N 0 0 283.349 0.542 40 0 CCABRN CCCNc1ncc(C[NH2+][C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767139 351961962 /nfs/dbraw/zinc/96/19/62/351961962.db2.gz YSICXIDXQXGFPR-SCZZXKLOSA-N 0 0 268.317 0.222 40 0 CCABRN COCCNC(=O)Cn1ccc(=O)c2ccccc21 ZINC000225717250 352011994 /nfs/dbraw/zinc/01/19/94/352011994.db2.gz PLEMHENEYDBPRA-UHFFFAOYSA-N 0 0 260.293 0.764 40 0 CCABRN CO[C@H]1Cn2nccc2CN(CC(=O)N2CCCC2)C1 ZINC000247839133 352425974 /nfs/dbraw/zinc/42/59/74/352425974.db2.gz KHCWXKOHHMWZRU-CYBMUJFWSA-N 0 0 278.356 0.336 40 0 CCABRN CO[C@H]1CN(C(=O)c2cn(C)nc2C)C[C@@]12CCCO2 ZINC000257223111 352552238 /nfs/dbraw/zinc/55/22/38/352552238.db2.gz DVXIFJJCGOCERZ-JSGCOSHPSA-N 0 0 279.340 0.749 40 0 CCABRN CNc1nccnc1[C@@H]1CN(c2cnccn2)CCO1 ZINC000257333777 352553061 /nfs/dbraw/zinc/55/30/61/352553061.db2.gz YCZOCKYNKJPILE-JTQLQIEISA-N 0 0 272.312 0.886 40 0 CCABRN Cn1nccc1C(=O)N1CC[C@@]2(CCn3ccnc32)C1 ZINC000306144617 354173520 /nfs/dbraw/zinc/17/35/20/354173520.db2.gz ZKHACNVHGGQBEH-AWEZNQCLSA-N 0 0 271.324 0.804 40 0 CCABRN O=C(N1CCC(F)(F)C1)N1CCS(=O)(=O)CC1 ZINC000335858391 355029618 /nfs/dbraw/zinc/02/96/18/355029618.db2.gz WBOWVDMQOMHKDI-UHFFFAOYSA-N 0 0 268.285 0.178 40 0 CCABRN CNc1cc(-c2ccccn2)nc(N[C@@H](C)CO)n1 ZINC000328968090 202134854 /nfs/dbraw/zinc/13/48/54/202134854.db2.gz CXTHTIIRXCELPV-VIFPVBQESA-N 0 0 259.313 0.217 40 0 CCABRN C[C@H]1C[C@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575403099 359042776 /nfs/dbraw/zinc/04/27/76/359042776.db2.gz CRPGIWHZKIVWDK-RYMFRWLXSA-N 0 0 292.379 0.738 40 0 CCABRN CCCCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2 ZINC000575403599 359042837 /nfs/dbraw/zinc/04/28/37/359042837.db2.gz HORSWYVMOSCOSW-LBPRGKRZSA-N 0 0 297.399 0.176 40 0 CCABRN O=C(C[C@H]1CN(Cc2cnccn2)C[C@@H]1O)N1CCCC1 ZINC000585276108 359258204 /nfs/dbraw/zinc/25/82/04/359258204.db2.gz LXEGQZGEQMZMBL-JSGCOSHPSA-N 0 0 290.367 0.282 40 0 CCABRN CCOCC(=O)N1Cc2ccnn2CC[C@@H]1CO ZINC000585098088 359247572 /nfs/dbraw/zinc/24/75/72/359247572.db2.gz UAIGLRQWNVGAHE-LLVKDONJSA-N 0 0 253.302 0.013 40 0 CCABRN Cc1cc(C(=O)N2Cc3ccnn3CC[C@@H]2CO)on1 ZINC000585097465 359248035 /nfs/dbraw/zinc/24/80/35/359248035.db2.gz LZAICCMNGMOZMV-LLVKDONJSA-N 0 0 276.296 0.587 40 0 CCABRN COCCNC(=O)C[C@@H]1Cn2cccc2CN(C(C)=O)C1 ZINC000585099047 359249283 /nfs/dbraw/zinc/24/92/83/359249283.db2.gz GSZZHZSBJPJXIF-CYBMUJFWSA-N 0 0 293.367 0.619 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccno1 ZINC000585277341 359259679 /nfs/dbraw/zinc/25/96/79/359259679.db2.gz UUONIQIRAPHRTB-LBPRGKRZSA-N 0 0 267.285 0.171 40 0 CCABRN O=C(c1cncc(-c2cncnc2)c1)N1CCNC(=O)C1 ZINC000585182362 359254936 /nfs/dbraw/zinc/25/49/36/359254936.db2.gz KOCOBTNYQPIKQB-UHFFFAOYSA-N 0 0 283.291 0.111 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)CCn2cccc2)[C@@H]1OC ZINC000585287700 359260275 /nfs/dbraw/zinc/26/02/75/359260275.db2.gz BILAAZOYBWWRHU-NFAWXSAZSA-N 0 0 296.367 0.765 40 0 CCABRN CNC(=O)[C@H](C)n1c(C(F)(F)F)ccc(N)c1=O ZINC000095097762 283433311 /nfs/dbraw/zinc/43/33/11/283433311.db2.gz MQMUCOITZKLCOE-YFKPBYRVSA-N 0 0 263.219 0.756 40 0 CCABRN C[C@H]1N(C)C(=O)COC12CCN(C(=O)c1ccno1)CC2 ZINC000096070244 291178307 /nfs/dbraw/zinc/17/83/07/291178307.db2.gz JBYYDSMQGCCFOS-SNVBAGLBSA-N 0 0 293.323 0.527 40 0 CCABRN Cc1ccc(NC(=O)C[C@H]([NH2+]CCO)C(=O)[O-])cc1C ZINC000002703193 169821101 /nfs/dbraw/zinc/82/11/01/169821101.db2.gz GAJLGWYEESIGHO-LBPRGKRZSA-N 0 0 280.324 0.667 40 0 CCABRN Nc1ncnn1C1=CC(=O)N(c2ccccc2)C1=O ZINC000020636494 283702131 /nfs/dbraw/zinc/70/21/31/283702131.db2.gz FVXOOLBCJRRZAT-UHFFFAOYSA-N 0 0 255.237 0.275 40 0 CCABRN COCCNC(=O)c1ccc(N2CCOCC2)c(N)c1 ZINC000225439147 189751569 /nfs/dbraw/zinc/75/15/69/189751569.db2.gz KCUMBJLXDJAKDP-UHFFFAOYSA-N 0 0 279.340 0.482 40 0 CCABRN CO[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC3(CCCCC3)O[C@@H]21 ZINC000006661711 294682787 /nfs/dbraw/zinc/68/27/87/294682787.db2.gz GWIJXRQWFMLKAN-RNWYCLNJSA-N 0 0 274.313 0.155 40 0 CCABRN CCn1ncc(CNc2cnn(CCO)c2)c1F ZINC000256053208 190004406 /nfs/dbraw/zinc/00/44/06/190004406.db2.gz QMZLWEDWVCAJFP-UHFFFAOYSA-N 0 0 253.281 0.843 40 0 CCABRN CC(=O)N[C@@H](c1nccs1)C1CCN(CC(N)=O)CC1 ZINC000257204549 190011863 /nfs/dbraw/zinc/01/18/63/190011863.db2.gz AVDDVFGFKRZWQZ-GFCCVEGCSA-N 0 0 296.396 0.518 40 0 CCABRN CNc1nccnc1[C@@H]1CN(C(=O)C(C)(C)OC)CCO1 ZINC000257216038 190013999 /nfs/dbraw/zinc/01/39/99/190013999.db2.gz CSVNZMYLGOZRIN-JTQLQIEISA-N 0 0 294.355 0.843 40 0 CCABRN O=C(Cn1ccnc1)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O ZINC000257230879 190016020 /nfs/dbraw/zinc/01/60/20/190016020.db2.gz GEIHHQWGQRDVDP-YRGRVCCFSA-N 0 0 289.339 0.351 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)CCOc2ccccc2)C[C@H]1O ZINC000257231264 190016132 /nfs/dbraw/zinc/01/61/32/190016132.db2.gz GFZFBPSUCJUIAF-ZIAGYGMSSA-N 0 0 292.335 0.163 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cccnc2C)[C@H]1O ZINC000257233849 190016669 /nfs/dbraw/zinc/01/66/69/190016669.db2.gz GQZKYZAKNDIUKT-IJLUTSLNSA-N 0 0 250.298 0.658 40 0 CCABRN Cc1cc(C)n(-c2ccc(C(=O)N3CC(C(N)=O)C3)cn2)n1 ZINC000257233760 190017068 /nfs/dbraw/zinc/01/70/68/190017068.db2.gz GQPUGTJGTCRMMS-UHFFFAOYSA-N 0 0 299.334 0.441 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2nc(C)c[nH]2)C1 ZINC000257234458 190017374 /nfs/dbraw/zinc/01/73/74/190017374.db2.gz GTOYXZWMNYSKQX-VIFPVBQESA-N 0 0 259.331 0.441 40 0 CCABRN CC(=O)N1CCNC[C@@H]1C(=O)NCCc1ccccc1 ZINC000257232081 190017421 /nfs/dbraw/zinc/01/74/21/190017421.db2.gz GJINAZUUKZQIHK-CQSZACIVSA-N 0 0 275.352 0.166 40 0 CCABRN CC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)C1 ZINC000257237324 190017802 /nfs/dbraw/zinc/01/78/02/190017802.db2.gz HFZIBUAQHVGMBB-JTQLQIEISA-N 0 0 262.313 0.377 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCN(C(=O)CN2CCCC2=O)C1 ZINC000257267974 190024028 /nfs/dbraw/zinc/02/40/28/190024028.db2.gz MJTAAEOLEIXQBV-NSHDSACASA-N 0 0 276.340 0.656 40 0 CCABRN CCc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1 ZINC000257255782 190021501 /nfs/dbraw/zinc/02/15/01/190021501.db2.gz KIVNAUUARSRXLV-OAHLLOKOSA-N 0 0 276.336 0.965 40 0 CCABRN O=C(c1cncs1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257286051 190027218 /nfs/dbraw/zinc/02/72/18/190027218.db2.gz PJZRZHMGPJQCMA-JQWIXIFHSA-N 0 0 268.338 0.899 40 0 CCABRN CN1C(=O)CO[C@@H]2CCN(C(=O)c3cscn3)C[C@@H]21 ZINC000257275406 190024530 /nfs/dbraw/zinc/02/45/30/190024530.db2.gz NPGVTBRLKGYQKI-VHSXEESVSA-N 0 0 281.337 0.215 40 0 CCABRN O=C(Cc1cccs1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257275186 190024841 /nfs/dbraw/zinc/02/48/41/190024841.db2.gz NOHCFSTZFZXQEG-CHWSQXEVSA-N 0 0 296.392 0.195 40 0 CCABRN CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)C1CC1 ZINC000257288983 190027776 /nfs/dbraw/zinc/02/77/76/190027776.db2.gz PWMTUJPETWRMNU-HNNXBMFYSA-N 0 0 275.352 0.891 40 0 CCABRN CN(C)C(=O)C1CCN(C(=O)c2ccn(C)n2)CC1 ZINC000257294832 190028472 /nfs/dbraw/zinc/02/84/72/190028472.db2.gz QVXMKIXHOMKZJM-UHFFFAOYSA-N 0 0 264.329 0.361 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(c2ccncn2)C1 ZINC000257301002 190029540 /nfs/dbraw/zinc/02/95/40/190029540.db2.gz RWMYJMSACJABML-SECBINFHSA-N 0 0 293.352 0.597 40 0 CCABRN Cc1ncc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)c(C)n1 ZINC000257305904 190031291 /nfs/dbraw/zinc/03/12/91/190031291.db2.gz SSANGJXJCXVHOE-ZFWWWQNUSA-N 0 0 291.351 0.849 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cncs1 ZINC000257313601 190031941 /nfs/dbraw/zinc/03/19/41/190031941.db2.gz UTICPZIMLRNSMX-CKYFFXLPSA-N 0 0 297.380 0.097 40 0 CCABRN CC(=O)N[C@H]1CCN(Cc2csc(C)n2)CC[C@@H]1O ZINC000257318228 190032435 /nfs/dbraw/zinc/03/24/35/190032435.db2.gz VNAHTONRMUHOPL-STQMWFEESA-N 0 0 283.397 0.913 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)CCn2ccc(C)n2)[C@H]1O ZINC000257316834 190033052 /nfs/dbraw/zinc/03/30/52/190033052.db2.gz VHFHRPULOSNKCA-YRGRVCCFSA-N 0 0 281.356 0.578 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O ZINC000257328060 190034561 /nfs/dbraw/zinc/03/45/61/190034561.db2.gz XDYLJWJYCTZGGK-RKDXNWHRSA-N 0 0 254.311 0.070 40 0 CCABRN Cc1nccn1[C@@H]1CC[C@@H](NC(=O)c2cn(C)cn2)[C@H]1O ZINC000257341767 190037016 /nfs/dbraw/zinc/03/70/16/190037016.db2.gz ZLXGXQSDLFIQNJ-RAIGVLPGSA-N 0 0 289.339 0.419 40 0 CCABRN Cn1nccc1C(=O)N1CCO[C@H](Cc2cccnc2)C1 ZINC000257340185 190037157 /nfs/dbraw/zinc/03/71/57/190037157.db2.gz ZEYLUWFFIGCQFS-CYBMUJFWSA-N 0 0 286.335 0.899 40 0 CCABRN O=S1(=O)C[C@@H]2CN(Cc3ccccc3)C[C@H](C1)[C@@H]2O ZINC000100558567 285073329 /nfs/dbraw/zinc/07/33/29/285073329.db2.gz WGQNFAJGOPSXRT-WDNDVIMCSA-N 0 0 281.377 0.524 40 0 CCABRN Cn1c(=O)ccc2c1CC[C@@H](NC(=O)[C@H]1CCOC1)C2 ZINC000096260638 256838279 /nfs/dbraw/zinc/83/82/79/256838279.db2.gz BOVLCGKOHZMLHW-NWDGAFQWSA-N 0 0 276.336 0.395 40 0 CCABRN CN(C)C(=O)CSc1nnc(-c2cnccn2)n1C ZINC000001325549 388754220 /nfs/dbraw/zinc/75/42/20/388754220.db2.gz DDNPSTFFIOELDQ-UHFFFAOYSA-N 0 0 278.341 0.452 40 0 CCABRN CC1(C)Oc2cc(N3CCOCC3)oc(=O)c2C(=O)O1 ZINC000001580182 388754838 /nfs/dbraw/zinc/75/48/38/388754838.db2.gz DDBXQDMXOVFWHR-UHFFFAOYSA-N 0 0 281.264 0.762 40 0 CCABRN CC(C)N1C(=S)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005613965 388763986 /nfs/dbraw/zinc/76/39/86/388763986.db2.gz KIQWKOKRTJRHST-RQJHMYQMSA-N 0 0 251.398 0.894 40 0 CCABRN O=c1[nH]cnc2[nH]c(I)nc21 ZINC000008627299 388765058 /nfs/dbraw/zinc/76/50/58/388765058.db2.gz GNQUJXHAPAXWBJ-UHFFFAOYSA-N 0 0 262.010 0.251 40 0 CCABRN C[S@@]1(=O)=NC(=O)[C@H](N2C(=O)c3ccccc3C2=O)CC1 ZINC000017142907 388790347 /nfs/dbraw/zinc/79/03/47/388790347.db2.gz WTSOYGJVWCXAJC-SBKAZYGRSA-N 0 0 292.316 0.679 40 0 CCABRN O=Cc1nc2ccccc2n1CC(=O)N1CCOCC1 ZINC000041058275 388860723 /nfs/dbraw/zinc/86/07/23/388860723.db2.gz LLEUKBIJFQHSLL-UHFFFAOYSA-N 0 0 273.292 0.708 40 0 CCABRN NC(=O)Cc1ccc(-c2nn3cnnc3s2)cc1 ZINC000041126884 388861699 /nfs/dbraw/zinc/86/16/99/388861699.db2.gz FIKFLOXHJMANCO-UHFFFAOYSA-N 0 0 259.294 0.881 40 0 CCABRN O=C(CCc1nc(-c2cccnc2)no1)N1CCOCC1 ZINC000046895503 388878267 /nfs/dbraw/zinc/87/82/67/388878267.db2.gz VMCOWELKWXHSRR-UHFFFAOYSA-N 0 0 288.307 0.923 40 0 CCABRN CCN1CCOC(=O)[C@H]1CC(=O)NCCc1ccccc1 ZINC000054670567 388930717 /nfs/dbraw/zinc/93/07/17/388930717.db2.gz SQDYZRMSUIJYPH-CQSZACIVSA-N 0 0 290.363 0.983 40 0 CCABRN COc1cccc(C[C@@H](C(=O)[O-])[NH+]2CCN(C)CC2)c1 ZINC000057575206 388934087 /nfs/dbraw/zinc/93/40/87/388934087.db2.gz JVSYEYRZNIKLHC-AWEZNQCLSA-N 0 0 278.352 0.938 40 0 CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N(C)[C@@H]1C ZINC000071255576 388957789 /nfs/dbraw/zinc/95/77/89/388957789.db2.gz LAYGCYSGPGGRFL-DBIOUOCHSA-N 0 0 285.340 0.637 40 0 CCABRN C[NH+]1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccco1 ZINC000071979992 388959880 /nfs/dbraw/zinc/95/98/80/388959880.db2.gz NVLQAYGMTUFSRB-JTQLQIEISA-N 0 0 294.307 0.627 40 0 CCABRN COc1cc(C[NH2+]CCO)ccc1OCC(=O)[O-] ZINC000062716889 388938638 /nfs/dbraw/zinc/93/86/38/388938638.db2.gz VWBSLJIZHCBSRI-UHFFFAOYSA-N 0 0 255.270 0.241 40 0 CCABRN COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1cccnc1 ZINC000096245761 389056583 /nfs/dbraw/zinc/05/65/83/389056583.db2.gz JKOIGLCPSDSQCL-CHWSQXEVSA-N 0 0 289.335 0.543 40 0 CCABRN CCN1C(=O)[C@@H](N)[C@H]1c1ccc(OC)c(OC)c1 ZINC000096525981 389064967 /nfs/dbraw/zinc/06/49/67/389064967.db2.gz HSMOOOQGEXGPQG-NWDGAFQWSA-N 0 0 250.298 0.934 40 0 CCABRN CS(=O)(=O)C[C@]1(c2cccc(F)c2)OC[C@@H](CO)O1 ZINC000096531707 389065296 /nfs/dbraw/zinc/06/52/96/389065296.db2.gz JUWKGVRTDIILTA-NEPJUHHUSA-N 0 0 290.312 0.431 40 0 CCABRN CC(=O)C(C(=O)NCc1ccccn1)=C1NCCN1 ZINC000103593963 389078457 /nfs/dbraw/zinc/07/84/57/389078457.db2.gz TWOADUWFECTNLK-LUAWRHEFSA-N 0 0 260.297 0.532 40 0 CCABRN CNC(=O)[C@@H]1CCO[C@@H]2CCN(c3ncc(F)cn3)C[C@H]21 ZINC000096066331 389044827 /nfs/dbraw/zinc/04/48/27/389044827.db2.gz RZCCAUDHFQJUSG-GRYCIOLGSA-N 0 0 294.330 0.593 40 0 CCABRN COc1cc2c(cc1OC)[C@@H]1CN(C)C[C@@]1(C(=O)[O-])[NH2+]C2 ZINC000225609491 389145994 /nfs/dbraw/zinc/14/59/94/389145994.db2.gz YBJHYAYHGCNOSS-XHDPSFHLSA-N 0 0 292.335 0.659 40 0 CCABRN CO[C@@H]1Cn2nccc2CN(C(=O)c2ocnc2C)C1 ZINC000248046829 389244112 /nfs/dbraw/zinc/24/41/12/389244112.db2.gz QPXQNPQSYZBIHQ-NSHDSACASA-N 0 0 276.296 0.851 40 0 CCABRN CCOC(=O)[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000252516979 389265191 /nfs/dbraw/zinc/26/51/91/389265191.db2.gz YOIZTBSOSVVTPG-LOWVWBTDSA-N 0 0 283.349 0.458 40 0 CCABRN Cc1cnc(CN2CC[C@@H]3OCC(=O)N(C)[C@H]3C2)cn1 ZINC000257244480 389269528 /nfs/dbraw/zinc/26/95/28/389269528.db2.gz ILNPDDNNQPCJBE-STQMWFEESA-N 0 0 276.340 0.217 40 0 CCABRN NNc1nc2ccccc2c(=O)n1CCN1CCOCC1 ZINC000408712830 389375771 /nfs/dbraw/zinc/37/57/71/389375771.db2.gz VLXYSDKMQYAPDN-UHFFFAOYSA-N 0 0 289.339 0.014 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)N[C@H](CC)CO)cc1 ZINC000408708327 389376020 /nfs/dbraw/zinc/37/60/20/389376020.db2.gz XRKQJNQDNUSIRV-GFCCVEGCSA-N 0 0 294.351 0.589 40 0 CCABRN NS(=O)(=O)c1cn(CC(F)F)nc1Br ZINC000408717646 389376259 /nfs/dbraw/zinc/37/62/59/389376259.db2.gz MFLFFJLNXJRIKL-UHFFFAOYSA-N 0 0 290.089 0.558 40 0 CCABRN CC[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OCC(C)C ZINC000409002081 389376664 /nfs/dbraw/zinc/37/66/64/389376664.db2.gz MAKQTBMKANQLRU-NXEZZACHSA-N 0 0 287.360 0.527 40 0 CCABRN O=C1Nc2ccccc2N[C@H]2CS(=O)(=O)C[C@H]2N1 ZINC000575422913 390840402 /nfs/dbraw/zinc/84/04/02/390840402.db2.gz XSMUIOUQZWLQOF-VHSXEESVSA-N 0 0 267.310 0.399 40 0 CCABRN COC(=O)CN1C(=O)C(=Cc2ccc(C)o2)NC1=S ZINC000409217598 533500672 /nfs/dbraw/zinc/50/06/72/533500672.db2.gz QLYMYNBHNHLKRM-UITAMQMPSA-N 0 0 280.305 0.819 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)C[C@@H]1S(=O)(=O)CC ZINC000217966408 130764700 /nfs/dbraw/zinc/76/47/00/130764700.db2.gz JQINMHHALFMANO-QMMMGPOBSA-N 0 0 278.326 0.306 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218135741 130767136 /nfs/dbraw/zinc/76/71/36/130767136.db2.gz VWTSPLBFTNYQJR-UWJYBYFXSA-N 0 0 270.306 0.534 40 0 CCABRN Cc1nc2n[nH]c(I)c2c(N)n1 ZINC000202569456 397429690 /nfs/dbraw/zinc/42/96/90/397429690.db2.gz SSWULDCCRVYVKK-UHFFFAOYSA-N 0 0 275.053 0.848 40 0 CCABRN CCO[C@H]1Cn2cccc2CN(S(=O)(=O)N(C)C)C1 ZINC000247984128 286551286 /nfs/dbraw/zinc/55/12/86/286551286.db2.gz YJGPLCCNFKFUDM-LBPRGKRZSA-N 0 0 287.385 0.515 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1CO ZINC000218135819 286632071 /nfs/dbraw/zinc/63/20/71/286632071.db2.gz VWTSPLBFTNYQJR-JFUSQASVSA-N 0 0 270.306 0.534 40 0 CCABRN CCS(=O)(=O)[C@H]1CC[C@@](COC)(C(N)=S)C1 ZINC000217953243 286692075 /nfs/dbraw/zinc/69/20/75/286692075.db2.gz HKGALJUIYLGDQB-WCBMZHEXSA-N 0 0 265.400 0.893 40 0 CCABRN CCCCCC(=O)NC(=S)Nc1nnn(C)n1 ZINC000001851615 169760007 /nfs/dbraw/zinc/76/00/07/169760007.db2.gz IQTZSDTXWVQZBA-UHFFFAOYSA-N 0 0 256.335 0.603 40 0 CCABRN C[C@@H]1CC(=O)c2cnc3c(c(=O)[nH]c(=O)n3C)c2C1 ZINC000019818744 287203789 /nfs/dbraw/zinc/20/37/89/287203789.db2.gz RPCRJDXGDKIODJ-LURJTMIESA-N 0 0 259.265 0.387 40 0 CCABRN OC[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1 ZINC000004777678 170015563 /nfs/dbraw/zinc/01/55/63/170015563.db2.gz WHLUZAJJTDNZKX-SZEHBUNVSA-N 0 0 255.295 0.044 40 0 CCABRN CCOC(=O)C(=O)CC1=N[C@H]2CCCC[C@@H]2N(C)C1=O ZINC000005410813 170096117 /nfs/dbraw/zinc/09/61/17/170096117.db2.gz GJZKJHCOBJEFLE-ONGXEEELSA-N 0 0 280.324 0.733 40 0 CCABRN COc1ccc(CN2C(=O)C3=C(C)NN[C@H]3C2=O)cc1 ZINC000005482678 170103921 /nfs/dbraw/zinc/10/39/21/170103921.db2.gz VROMSUKUYRSOCA-NWDGAFQWSA-N 0 0 273.292 0.528 40 0 CCABRN CCOC(=O)[C@](C)(C(C)=O)c1nc(=S)[nH]c(=S)[nH]1 ZINC000005575403 170115380 /nfs/dbraw/zinc/11/53/80/170115380.db2.gz XLZNKCCEYSTCAX-SNVBAGLBSA-N 0 0 287.366 0.859 40 0 CCABRN COCCCNC(=S)C(=S)NCCCOC ZINC000005701067 170130915 /nfs/dbraw/zinc/13/09/15/170130915.db2.gz DDZIQOUHDCMGNV-UHFFFAOYSA-N 0 0 264.416 0.893 40 0 CCABRN C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCOCC1 ZINC000006175197 170180897 /nfs/dbraw/zinc/18/08/97/170180897.db2.gz DQFBBZVCLRQAAY-NSHDSACASA-N 0 0 298.364 0.212 40 0 CCABRN CCCNC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000007702005 170298052 /nfs/dbraw/zinc/29/80/52/170298052.db2.gz IGCWBQQDPIMPDF-PHIMTYICSA-N 0 0 264.325 0.854 40 0 CCABRN COc1ccc(OC)c(N2C[C@@H](C(N)=O)CC2=O)c1 ZINC000008266956 170327525 /nfs/dbraw/zinc/32/75/25/170327525.db2.gz KVWMFICFWCHVKN-QMMMGPOBSA-N 0 0 264.281 0.542 40 0 CCABRN CC(=O)Nc1ccc(NC(=O)CN2CCN(C)CC2)cc1 ZINC000022585582 171392235 /nfs/dbraw/zinc/39/22/35/171392235.db2.gz IYHHNQLGQNUZHY-UHFFFAOYSA-N 0 0 290.367 0.831 40 0 CCABRN CN(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O ZINC000022606582 171393861 /nfs/dbraw/zinc/39/38/61/171393861.db2.gz OJCZLFRHWUGDHM-UHFFFAOYSA-N 0 0 270.354 0.536 40 0 CCABRN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O ZINC000033358927 171785681 /nfs/dbraw/zinc/78/56/81/171785681.db2.gz RUHDSMRRCLJPJM-YTWAJWBKSA-N 0 0 278.232 0.107 40 0 CCABRN Nc1nccc([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 ZINC000072363958 176378743 /nfs/dbraw/zinc/37/87/43/176378743.db2.gz FMUWLGJPBIHXDC-SNVBAGLBSA-N 0 0 284.323 0.869 40 0 CCABRN Cc1ccc(-n2ncc3c2nnn(CC(N)=O)c3=O)cc1C ZINC000072373684 176385103 /nfs/dbraw/zinc/38/51/03/176385103.db2.gz YOBVMMZQBATWNQ-UHFFFAOYSA-N 0 0 298.306 0.079 40 0 CCABRN Cn1c(CN2CCO[C@@](C)(C(N)=O)C2)nc2ccccc21 ZINC000072379536 176386649 /nfs/dbraw/zinc/38/66/49/176386649.db2.gz YETOEHPZPIBYES-OAHLLOKOSA-N 0 0 288.351 0.650 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)Cc2cccs2)CCO1 ZINC000072379529 176386756 /nfs/dbraw/zinc/38/67/56/176386756.db2.gz CNMWAYFPXTVADA-ZDUSSCGKSA-N 0 0 282.365 0.654 40 0 CCABRN CN1CCO[C@](C)(C(=O)N(CCO)Cc2ccccc2)C1 ZINC000072379351 176386761 /nfs/dbraw/zinc/38/67/61/176386761.db2.gz HBKJGFCKJNTJBX-INIZCTEOSA-N 0 0 292.379 0.728 40 0 CCABRN CNc1cncc(C2CCN(C(=O)CO)CC2)n1 ZINC000072381967 176387500 /nfs/dbraw/zinc/38/75/00/176387500.db2.gz BVURHCGXRJRIMS-UHFFFAOYSA-N 0 0 250.302 0.217 40 0 CCABRN Cn1ccc(C(=O)N2CCO[C@@H](c3cc[nH]n3)C2)n1 ZINC000072385782 176390426 /nfs/dbraw/zinc/39/04/26/176390426.db2.gz IDWAQKBVWNFAAG-LLVKDONJSA-N 0 0 261.285 0.357 40 0 CCABRN c1nc(CN2CCOC[C@H](Cc3cnccn3)C2)c[nH]1 ZINC000072388203 176393393 /nfs/dbraw/zinc/39/33/93/176393393.db2.gz FWLYDIYEADAAIW-GFCCVEGCSA-N 0 0 273.340 0.891 40 0 CCABRN CCOCCCNc1nc([C@@H]2CC(=O)N(C)C2)cc(=O)[nH]1 ZINC000072391140 176394182 /nfs/dbraw/zinc/39/41/82/176394182.db2.gz GMNZDNUFXOKTML-SNVBAGLBSA-N 0 0 294.355 0.554 40 0 CCABRN Cc1cc(NCCO)n2nc(-c3nccn3C)cc2n1 ZINC000072397717 176395548 /nfs/dbraw/zinc/39/55/48/176395548.db2.gz SYODIGBVFYQRNN-UHFFFAOYSA-N 0 0 272.312 0.842 40 0 CCABRN O=C(NCCn1nnn(-c2cccs2)c1=O)C1CC1 ZINC000072398375 176396444 /nfs/dbraw/zinc/39/64/44/176396444.db2.gz OPPDBRPSNHUVMT-UHFFFAOYSA-N 0 0 279.325 0.017 40 0 CCABRN COC(=O)C1=C(N)OC(OC)=C(C#N)[C@H]1c1ccncc1 ZINC000000125763 544417470 /nfs/dbraw/zinc/41/74/70/544417470.db2.gz LZLBKTNSCIXRDP-SNVBAGLBSA-N 0 0 287.275 0.920 40 0 CCABRN CC(=O)N1C(=O)Cc2cc3c(cc21)N(C(C)=O)C(=O)C3 ZINC000003845091 275758445 /nfs/dbraw/zinc/75/84/45/275758445.db2.gz ZWASCRGDWZGHNI-UHFFFAOYSA-N 0 0 272.260 0.558 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccncc2)Cc2ccnn21 ZINC000247985221 277013753 /nfs/dbraw/zinc/01/37/53/277013753.db2.gz YQXPQEGXWBEDCF-GFCCVEGCSA-N 0 0 285.307 0.221 40 0 CCABRN CC(=O)O[C@@]1(C)OC(=O)[C@H](CC(C)C)N1[N+](=O)[O-] ZINC000001620339 277093709 /nfs/dbraw/zinc/09/37/09/277093709.db2.gz YRLRGYRAMRQBDB-WPRPVWTQSA-N 0 0 260.246 0.688 40 0 CCABRN CC(=O)N1CCN(C)[C@@H](C(=O)Nc2nccs2)C1 ZINC000257252881 278039739 /nfs/dbraw/zinc/03/97/39/278039739.db2.gz JWMRLWDHJUHJCK-SECBINFHSA-N 0 0 268.342 0.244 40 0 CCABRN CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncn1 ZINC000096041986 279906574 /nfs/dbraw/zinc/90/65/74/279906574.db2.gz YLFKOGYLUKDFIA-RWMBFGLXSA-N 0 0 277.324 0.885 40 0 CCABRN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)N2CCCC2)O1 ZINC000096057481 289026268 /nfs/dbraw/zinc/02/62/68/289026268.db2.gz GONPPMIHOKWDSZ-JHJVBQTASA-N 0 0 295.383 0.912 40 0 CCABRN CN1C(=O)N(C)[C@H](O)[C@](Cl)(Br)C1=O ZINC000001642630 289843133 /nfs/dbraw/zinc/84/31/33/289843133.db2.gz KQQVKJJBCQARKS-AWFVSMACSA-N 0 0 271.498 0.159 40 0 CCABRN Cc1cnc(N2CCC3(CC2)CNC(=O)CO3)nc1 ZINC000096201333 292904585 /nfs/dbraw/zinc/90/45/85/292904585.db2.gz CMXXISZBLKLOSA-UHFFFAOYSA-N 0 0 262.313 0.270 40 0 CCABRN COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC ZINC000004692191 293240989 /nfs/dbraw/zinc/24/09/89/293240989.db2.gz ZYGZAHUNAGVTEC-SAVGLBRCSA-N 0 0 250.291 0.049 40 0 CCABRN Cn1c2ccccc2c2c(c1=O)C[C@H](O)[C@@](C)(CO)O2 ZINC000004038093 294188792 /nfs/dbraw/zinc/18/87/92/294188792.db2.gz UTACRIJPENVRBM-SWLSCSKDSA-N 0 0 275.304 0.585 40 0 biogenic CCABRN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)N1CCCC1 ZINC000096055815 295523407 /nfs/dbraw/zinc/52/34/07/295523407.db2.gz YNTIGJZGEWGDBB-MNOVXSKESA-N 0 0 287.385 0.310 40 0 CCABRN CCOC(=O)c1cnc(NCCN2CCOCC2)nc1C ZINC000014607449 528303134 /nfs/dbraw/zinc/30/31/34/528303134.db2.gz JWHJVVBSKOHBQI-UHFFFAOYSA-N 0 0 294.355 0.706 40 0 CCABRN Cc1cc(N)c(N2CCOCC2)cc1-n1cnnc1 ZINC000216754470 570345842 /nfs/dbraw/zinc/34/58/42/570345842.db2.gz STNYSMTZMYRDPY-UHFFFAOYSA-N 0 0 259.313 0.995 40 0 CCABRN Nc1cn(CC(F)(F)F)nc1C(=O)NC[C@H]1CCCO1 ZINC000685936173 570388422 /nfs/dbraw/zinc/38/84/22/570388422.db2.gz IUECHGYXURNMKE-SSDOTTSWSA-N 0 0 292.261 0.936 40 0 CCABRN C[C@H](O)CNC(=O)C(=O)NC[C@@H](C)c1ccccc1 ZINC000408708161 230408036 /nfs/dbraw/zinc/40/80/36/230408036.db2.gz VKKVFYUWMYELKP-MNOVXSKESA-N 0 0 264.325 0.403 40 0 CCABRN COCCN1CCN(C(=O)c2ccncc2F)CC1=O ZINC000091982161 349479427 /nfs/dbraw/zinc/47/94/27/349479427.db2.gz IXLHDSYUDAGIEE-UHFFFAOYSA-N 0 0 281.287 0.152 40 0 CCABRN CCOC(=O)[C@@H](N)C1CN(C(=O)OC(C)(C)C)C1 ZINC000095627134 185016216 /nfs/dbraw/zinc/01/62/16/185016216.db2.gz OTYJDAFNUSUROD-VIFPVBQESA-N 0 0 258.318 0.744 40 0 CCABRN Cn1cc(CN2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1 ZINC000096054178 185075624 /nfs/dbraw/zinc/07/56/24/185075624.db2.gz ANVKRFQGDVSZJQ-OLZOCXBDSA-N 0 0 298.412 0.276 40 0 CCABRN CCOC[C@@H]1CN(S(C)(=O)=O)Cc2nn(C)cc21 ZINC000096060406 185081795 /nfs/dbraw/zinc/08/17/95/185081795.db2.gz CKCUCHOIFHKHBN-VIFPVBQESA-N 0 0 273.358 0.315 40 0 CCABRN Cn1cc(CN2CCC[C@]3(C(=O)[O-])C[N@H+](C)C[C@@H]3C2)cn1 ZINC000096064204 185084019 /nfs/dbraw/zinc/08/40/19/185084019.db2.gz ACXBESSMOGXCRG-HIFRSBDPSA-N 0 0 292.383 0.649 40 0 CCABRN Cc1nnc([C@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)o1 ZINC000096065536 185084062 /nfs/dbraw/zinc/08/40/62/185084062.db2.gz WSOFDXYIDCKJAN-OPRDCNLKSA-N 0 0 287.341 0.632 40 0 CCABRN O=C(c1ccno1)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096080660 185091347 /nfs/dbraw/zinc/09/13/47/185091347.db2.gz VUMKQJCYKIUTCW-MNOVXSKESA-N 0 0 275.308 0.615 40 0 CCABRN COc1cc(OC)cc(C(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)c1 ZINC000085468710 179074130 /nfs/dbraw/zinc/07/41/30/179074130.db2.gz JLLVBFFHNXHJDI-MISXGVKJSA-N 0 0 295.335 0.565 40 0 CCABRN NC(=O)[C@H](CCO)NC(=O)OCc1ccccc1 ZINC000001559385 347956217 /nfs/dbraw/zinc/95/62/17/347956217.db2.gz VUNCLISBKZSKFD-JTQLQIEISA-N 0 0 252.270 0.149 40 0 CCABRN CCOC(=O)CCS(=O)(=O)CCC(=O)OCC ZINC000001586457 347957305 /nfs/dbraw/zinc/95/73/05/347957305.db2.gz IKKBIEICVVEXON-UHFFFAOYSA-N 0 0 266.315 0.308 40 0 CCABRN COC(=O)[C@@H]1CCC(=O)N1C(=O)Cc1ccc(OC)cc1 ZINC000001624948 347958763 /nfs/dbraw/zinc/95/87/63/347958763.db2.gz DEKOMQKSXAUMSY-LBPRGKRZSA-N 0 0 291.303 0.928 40 0 CCABRN NC(=O)NCCC[C@H]1NC(=S)N(c2ccccc2)C1=O ZINC000002562305 347969083 /nfs/dbraw/zinc/96/90/83/347969083.db2.gz MKWGPICYDWTDGS-SNVBAGLBSA-N 0 0 292.364 0.725 40 0 CCABRN C[C@H]1CCCN(C(=O)Cn2nnc(-c3cccnc3)n2)C1 ZINC000000417036 347946556 /nfs/dbraw/zinc/94/65/56/347946556.db2.gz SFLHCHKLEMVAAF-NSHDSACASA-N 0 0 286.339 0.994 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)c2ccccc2)n1 ZINC000000557543 347950780 /nfs/dbraw/zinc/95/07/80/347950780.db2.gz CMJKQTIWYYEECS-UHFFFAOYSA-N 0 0 276.325 0.820 40 0 CCABRN CC(=O)c1ccc(N[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000004092847 347989024 /nfs/dbraw/zinc/98/90/24/347989024.db2.gz XGENSLWVQPEOBM-YRSIJOKUSA-N 0 0 281.308 0.129 40 0 CCABRN COCCNC(=O)Cn1nnc(-c2ccc(OC)cc2)n1 ZINC000004213641 347991080 /nfs/dbraw/zinc/99/10/80/347991080.db2.gz PWEUEGSJWJFPMB-UHFFFAOYSA-N 0 0 291.311 0.111 40 0 CCABRN Cc1cccc(NC(=O)C[C@@H]([NH2+]C[C@H](C)O)C(=O)[O-])c1 ZINC000004279953 347992578 /nfs/dbraw/zinc/99/25/78/347992578.db2.gz OPGJMWUIEGIQJZ-CMPLNLGQSA-N 0 0 280.324 0.747 40 0 CCABRN COc1ccc(OCCNS(=O)(=O)N(C)C)cc1 ZINC000004491387 347995204 /nfs/dbraw/zinc/99/52/04/347995204.db2.gz HYPUOIIZFKOSQC-UHFFFAOYSA-N 0 0 274.342 0.470 40 0 CCABRN CCO[C@@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000004537904 347997223 /nfs/dbraw/zinc/99/72/23/347997223.db2.gz OSPOBRCWZOKNRC-WOPDTQHZSA-N 0 0 258.270 0.799 40 0 CCABRN COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(OC)c1O ZINC000008109350 348010349 /nfs/dbraw/zinc/01/03/49/348010349.db2.gz GMJHBUFKRFRYTI-BAQGIRSFSA-N 0 0 291.263 0.511 40 0 CCABRN O=c1/c(=C\c2cccc(F)c2)sc2n1CCCN=2 ZINC000008378206 348012272 /nfs/dbraw/zinc/01/22/72/348012272.db2.gz RCEQOZGTKBFKTE-DHZHZOJOSA-N 0 0 262.309 0.901 40 0 CCABRN C[C@H]1Cc2cc(C=C3C(=O)NC(=S)NC3=O)ccc2O1 ZINC000010298694 348015115 /nfs/dbraw/zinc/01/51/15/348015115.db2.gz OJOXSIPJNSKUNO-ZETCQYMHSA-N 0 0 288.328 0.924 40 0 CCABRN O=C(CN1c2ccccc2C2=NCCN2C1=O)NC1CC1 ZINC000012182984 348018319 /nfs/dbraw/zinc/01/83/19/348018319.db2.gz OJQVCEAXIPWRAF-UHFFFAOYSA-N 0 0 284.319 0.967 40 0 CCABRN COCCNC(=S)Nc1ccc(C(N)=O)cc1 ZINC000013798588 348030019 /nfs/dbraw/zinc/03/00/19/348030019.db2.gz XVSGESKHUWBARM-UHFFFAOYSA-N 0 0 253.327 0.718 40 0 CCABRN COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O ZINC000013760474 348030073 /nfs/dbraw/zinc/03/00/73/348030073.db2.gz HPOCGNHBIFZCAN-UHFFFAOYSA-N 0 0 276.296 0.955 40 0 in-vitro CCABRN C=COCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2 ZINC000003096073 347978190 /nfs/dbraw/zinc/97/81/90/347978190.db2.gz DBARCHVVWMFCNP-UHFFFAOYSA-N 0 0 292.291 0.308 40 0 CCABRN CC(=O)c1c(C)nn(CC(=O)N[C@H]2CCCN(C)C2)c1C ZINC000019578025 348066056 /nfs/dbraw/zinc/06/60/56/348066056.db2.gz DUSPWFZBHOXNKS-ZDUSSCGKSA-N 0 0 292.383 0.913 40 0 CCABRN O=C(c1cnc(-c2ccccc2)[nH]c1=O)N1CCOCC1 ZINC000019937281 348073730 /nfs/dbraw/zinc/07/37/30/348073730.db2.gz JGKMRWSIFHJXMD-UHFFFAOYSA-N 0 0 285.303 0.909 40 0 CCABRN Cc1nc(C)c(CC(=O)NCCCOC(C)C)c(=O)[nH]1 ZINC000019937491 348073784 /nfs/dbraw/zinc/07/37/84/348073784.db2.gz FIFPBRKIGKXDTJ-UHFFFAOYSA-N 0 0 281.356 0.861 40 0 CCABRN C[C@H]1C(=O)N2C(=O)[C@@H](C)[C@@H](C)C(=O)N2C(=O)[C@H]1C ZINC000016892046 348051101 /nfs/dbraw/zinc/05/11/01/348051101.db2.gz YTTHTJXLGMDAOV-SOSBWXJGSA-N 0 0 252.270 0.183 40 0 CCABRN Cc1ncc2c(n1)[C@@]1(CCCN(S(C)(=O)=O)C1)OCC2 ZINC000019287412 348059125 /nfs/dbraw/zinc/05/91/25/348059125.db2.gz XCVOSKGEJVGXCS-ZDUSSCGKSA-N 0 0 297.380 0.608 40 0 CCABRN CCC[C@H](NC(=O)[C@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000027644022 348101504 /nfs/dbraw/zinc/10/15/04/348101504.db2.gz NNNBTEXVYNDCLO-FRRDWIJNSA-N 0 0 294.351 0.287 40 0 in-vitro CCABRN CCn1nccc1C(=O)NCCCN1CCOCC1 ZINC000027938792 348103225 /nfs/dbraw/zinc/10/32/25/348103225.db2.gz RAPFPWBFIJEMIH-UHFFFAOYSA-N 0 0 266.345 0.355 40 0 CCABRN CC(=O)CCCCn1c(=O)c2nc[nH]c2n(C)c1=O ZINC000034436765 348149828 /nfs/dbraw/zinc/14/98/28/348149828.db2.gz PVUYHZOYPIJUBZ-UHFFFAOYSA-N 0 0 264.285 0.183 40 0 CCABRN Cn1c2[nH]c(COc3ccccc3)nc2c(=O)n(C)c1=O ZINC000008581212 282607679 /nfs/dbraw/zinc/60/76/79/282607679.db2.gz QIQXXFPSAXJCFM-UHFFFAOYSA-N 0 0 286.291 0.539 40 0 CCABRN COC[C@@]1(CNC(=O)c2ccc(F)cc2)C[C@@H](O)[C@@H](O)C1 ZINC000107283879 186165567 /nfs/dbraw/zinc/16/55/67/186165567.db2.gz SIXAAWAKJRROIS-NHAGDIPZSA-N 0 0 297.326 0.704 40 0 biogenic,in-vitro CCABRN COc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)ncn1 ZINC000182210454 351352462 /nfs/dbraw/zinc/35/24/62/351352462.db2.gz OLYVIILWKHLODP-DTWKUNHWSA-N 0 0 264.285 0.544 40 0 CCABRN CCOC(=O)Cn1nc(C)c([C@H]2COCCN2)c1C ZINC000217457450 351947990 /nfs/dbraw/zinc/94/79/90/351947990.db2.gz MDWKYEYFQUAHCU-LLVKDONJSA-N 0 0 267.329 0.724 40 0 CCABRN CCOC[C@@]1(N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076730 351954060 /nfs/dbraw/zinc/95/40/60/351954060.db2.gz FBECYBTWPPWKOZ-MELADBBJSA-N 0 0 299.392 0.940 40 0 CCABRN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218250659 351956019 /nfs/dbraw/zinc/95/60/19/351956019.db2.gz UVJBVJMFMUZMMX-RYUDHWBXSA-N 0 0 270.350 0.476 40 0 CCABRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218600915 351960303 /nfs/dbraw/zinc/96/03/03/351960303.db2.gz FZYGAOKWAWJVEE-YRGRVCCFSA-N 0 0 297.376 0.932 40 0 CCABRN CCN1CCN(C(=O)c2cc(N3CCOCC3)on2)CC1 ZINC000224080129 351995805 /nfs/dbraw/zinc/99/58/05/351995805.db2.gz ZSJXAIHSRNBDEW-UHFFFAOYSA-N 0 0 294.355 0.289 40 0 CCABRN C[C@@H](NC(=O)CN(C)S(=O)(=O)N(C)C)c1ccccc1 ZINC000225961832 352018234 /nfs/dbraw/zinc/01/82/34/352018234.db2.gz DSYIQIHCSIBPPW-LLVKDONJSA-N 0 0 299.396 0.602 40 0 CCABRN CCc1ncc(S(=O)(=O)N[C@@H]2COC[C@@H]2OC)s1 ZINC000333926149 354816025 /nfs/dbraw/zinc/81/60/25/354816025.db2.gz VETKPNNGMNKDNB-SFYZADRCSA-N 0 0 292.382 0.398 40 0 CCABRN Cc1cccc(N2CCC(S(N)(=O)=O)CC2)n1 ZINC000408310611 358026523 /nfs/dbraw/zinc/02/65/23/358026523.db2.gz TUFLTJFUKUPDME-UHFFFAOYSA-N 0 0 255.343 0.647 40 0 CCABRN CCS(=O)(=O)N1CC2(C1)C[C@H](OC)CS2 ZINC000575403782 359043903 /nfs/dbraw/zinc/04/39/03/359043903.db2.gz KJCGVXUBGMLFKU-QMMMGPOBSA-N 0 0 251.373 0.542 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1CC(N)=O ZINC000585279622 359259244 /nfs/dbraw/zinc/25/92/44/359259244.db2.gz WGLYPHRCCSHZKI-PELKAZGASA-N 0 0 298.289 0.927 40 0 CCABRN O=C(c1ccnc(F)c1)N1CCC2(CCNC2=O)CC1 ZINC000585099742 359249068 /nfs/dbraw/zinc/24/90/68/359249068.db2.gz KGFPTJFTSJEMNQ-UHFFFAOYSA-N 0 0 277.299 0.963 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(Cc2c[nH]cn2)C1 ZINC000585275268 359256520 /nfs/dbraw/zinc/25/65/20/359256520.db2.gz BNKGGFUYCPKKGF-ZDUSSCGKSA-N 0 0 266.345 0.263 40 0 CCABRN CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2c[nH]cn2)C1 ZINC000585275587 359256600 /nfs/dbraw/zinc/25/66/00/359256600.db2.gz HBJYQSOFWIWFDO-AWEZNQCLSA-N 0 0 294.355 0.557 40 0 CCABRN NC(=O)CCN1CCO[C@@](CO)(Cc2ccc(F)cc2)C1 ZINC000585269347 359256697 /nfs/dbraw/zinc/25/66/97/359256697.db2.gz PYCIXAVEXVYCDR-HNNXBMFYSA-N 0 0 296.342 0.307 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2cccnc2)[C@@H]1O ZINC000585287015 359260426 /nfs/dbraw/zinc/26/04/26/359260426.db2.gz QTESYYGIHVCGOO-XTDZIZDXSA-N 0 0 292.335 0.328 40 0 CCABRN O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1cccc(F)c1F ZINC000585284970 359260814 /nfs/dbraw/zinc/26/08/14/359260814.db2.gz KTEJJIUPCKRHJN-XXFPWJFMSA-N 0 0 287.262 0.063 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)C=Cc2c[nH]cn2)C[C@@H]1OC ZINC000585289424 359261887 /nfs/dbraw/zinc/26/18/87/359261887.db2.gz QTHVKUDVNQNWCQ-BMPPAVAUSA-N 0 0 292.339 0.032 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000096070869 297297507 /nfs/dbraw/zinc/29/75/07/297297507.db2.gz YFCQZUITHJFBGD-ZJUUUORDSA-N 0 0 272.370 0.136 40 0 CCABRN NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O ZINC000215848768 189697142 /nfs/dbraw/zinc/69/71/42/189697142.db2.gz VIFDISJTZBCNIX-UHFFFAOYSA-N 0 0 282.321 0.351 40 0 CCABRN CO[C@@H]1CN(S(=O)(=O)[C@@H]2C[C@H]2c2ccccc2)C[C@H]1O ZINC000333087082 205020015 /nfs/dbraw/zinc/02/00/15/205020015.db2.gz ADIOHVDGJTXBQV-REWJHTLYSA-N 0 0 297.376 0.564 40 0 CCABRN CCS(=O)(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1 ZINC000257205784 190011457 /nfs/dbraw/zinc/01/14/57/190011457.db2.gz BANRASLDEXPYOM-ZDUSSCGKSA-N 0 0 299.396 0.304 40 0 CCABRN CN(C(=O)COc1ccccc1)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257208373 190012225 /nfs/dbraw/zinc/01/22/25/190012225.db2.gz BLYDEXMSRZQDSO-UMVBOHGHSA-N 0 0 279.336 0.798 40 0 CCABRN CN1CCN(C(=O)CCc2ccccc2)C[C@@H]1C(N)=O ZINC000257214876 190013279 /nfs/dbraw/zinc/01/32/79/190013279.db2.gz CNVGPSBBJGZJNQ-CYBMUJFWSA-N 0 0 275.352 0.247 40 0 CCABRN Cc1cc(C(=O)N[C@@H]2CCCNC2=O)n2nccc2n1 ZINC000257232968 190016963 /nfs/dbraw/zinc/01/69/63/190016963.db2.gz GNDLNLVMJUIWQG-SECBINFHSA-N 0 0 273.296 0.046 40 0 CCABRN CS(=O)(=O)N1CCC[C@H]1c1nccnc1-c1ncc[nH]1 ZINC000257216879 190014109 /nfs/dbraw/zinc/01/41/09/190014109.db2.gz CWLVBFBUFZLYQE-VIFPVBQESA-N 0 0 293.352 0.963 40 0 CCABRN NC(=O)CN1CC[C@@H](c2ccnc(Nc3cncnc3)n2)C1 ZINC000257220826 190014851 /nfs/dbraw/zinc/01/48/51/190014851.db2.gz DMHYRDSOXORULJ-SNVBAGLBSA-N 0 0 299.338 0.285 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(C(=O)CC2CC2)C1 ZINC000257254005 190020712 /nfs/dbraw/zinc/02/07/12/190020712.db2.gz KBEVXTTVLDZWIM-JTQLQIEISA-N 0 0 297.380 0.929 40 0 CCABRN Cc1ccnc([C@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 ZINC000257237989 190018159 /nfs/dbraw/zinc/01/81/59/190018159.db2.gz HJCWXHRVYJCOMM-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN Cc1ocnc1C(=O)N1CCO[C@H](c2nccnc2N)C1 ZINC000257242271 190018823 /nfs/dbraw/zinc/01/88/23/190018823.db2.gz IBSXQBPZALYUJJ-VIFPVBQESA-N 0 0 289.295 0.569 40 0 CCABRN Cc1nccc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 ZINC000257251723 190019871 /nfs/dbraw/zinc/01/98/71/190019871.db2.gz JRXLJMYHNZMSKQ-LLVKDONJSA-N 0 0 284.385 0.771 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2cccc(C)c2)C[C@H]1O ZINC000257251188 190020416 /nfs/dbraw/zinc/02/04/16/190020416.db2.gz JPTQJXUJWIAEMG-CHWSQXEVSA-N 0 0 262.309 0.316 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CN(Cc3c[nH]cn3)CCO2)n1 ZINC000257269952 190024085 /nfs/dbraw/zinc/02/40/85/190024085.db2.gz MSCYRGYUQDYPLR-LLVKDONJSA-N 0 0 275.312 0.787 40 0 CCABRN Cc1cnn(CC(=O)N2CC[C@H](c3cc[nH]n3)C2)c1 ZINC000257252547 190021197 /nfs/dbraw/zinc/02/11/97/190021197.db2.gz JVEAALRFODKAPJ-NSHDSACASA-N 0 0 259.313 0.931 40 0 CCABRN O=C(c1ncccn1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257258461 190021425 /nfs/dbraw/zinc/02/14/25/190021425.db2.gz KTZSQZCSYUFADN-CHWSQXEVSA-N 0 0 285.303 0.741 40 0 CCABRN CC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)CC1 ZINC000257257550 190021692 /nfs/dbraw/zinc/02/16/92/190021692.db2.gz KQBRPRMHGAYVHC-MGPQQGTHSA-N 0 0 298.383 0.026 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1 ZINC000257263766 190022198 /nfs/dbraw/zinc/02/21/98/190022198.db2.gz LRIMGQPYFILUMH-LBPRGKRZSA-N 0 0 289.339 0.823 40 0 CCABRN CNC(=O)CN1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1 ZINC000257262896 190022631 /nfs/dbraw/zinc/02/26/31/190022631.db2.gz LNNCGSJWKIIXMI-ZFWWWQNUSA-N 0 0 278.352 0.637 40 0 CCABRN COc1ccccc1[C@@H]1C[N@H+](CC(=O)[O-])CCN1C(C)=O ZINC000257310626 190032319 /nfs/dbraw/zinc/03/23/19/190032319.db2.gz UFXOKHMGAXMURH-ZDUSSCGKSA-N 0 0 292.335 0.985 40 0 CCABRN Cc1nccc([C@@H]2CN(C(=O)c3ccnn3C)CCO2)n1 ZINC000257329329 190034968 /nfs/dbraw/zinc/03/49/68/190034968.db2.gz XJLBTMTWCQDLGH-ZDUSSCGKSA-N 0 0 287.323 0.732 40 0 CCABRN O=C1CCCN1C[C@H]1CN(c2ncccn2)Cc2ccnn21 ZINC000253616752 296320046 /nfs/dbraw/zinc/32/00/46/296320046.db2.gz QUCGYXHZBIDENN-ZDUSSCGKSA-N 0 0 298.350 0.857 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](C(N)=S)[C@H]1c1ccc2c(c1)OCO2 ZINC000242687450 256698193 /nfs/dbraw/zinc/69/81/93/256698193.db2.gz UGJGBLMEADAZDF-VWYCJHECSA-N 0 0 299.373 0.828 40 0 CCABRN Cc1cc(C(=O)NC[C@@H]2COCc3c(C)nnn3C2)no1 ZINC000096199338 256819746 /nfs/dbraw/zinc/81/97/46/256819746.db2.gz BAGNBCFZKZWYNS-JTQLQIEISA-N 0 0 291.311 0.459 40 0 CCABRN CCS(=O)(=O)N1CCC2(CN(c3ncc(C)cn3)C2)C1 ZINC000096202684 256822206 /nfs/dbraw/zinc/82/22/06/256822206.db2.gz LHHZYMHEFJDURL-UHFFFAOYSA-N 0 0 296.396 0.647 40 0 CCABRN O=c1n2cccc2cnn1Cn1nnc2ccccc21 ZINC000012156174 388778493 /nfs/dbraw/zinc/77/84/93/388778493.db2.gz XUJULJZUKRRRSJ-UHFFFAOYSA-N 0 0 266.264 0.747 40 0 CCABRN CC1=C(C(N)=O)[C@H](c2c(Cl)cnn2C)n2ncnc2N1 ZINC000017023394 388790393 /nfs/dbraw/zinc/79/03/93/388790393.db2.gz VVORUJNTALADOU-SECBINFHSA-N 0 0 293.718 0.439 40 0 CCABRN Cc1nc2ncnc(NCCN3CCOCC3)c2[nH]1 ZINC000041121344 388861767 /nfs/dbraw/zinc/86/17/67/388861767.db2.gz UTFOZWPBZMVXFS-UHFFFAOYSA-N 0 0 262.317 0.405 40 0 CCABRN CNC(=O)[C@H]1CN(c2cccc(OC)c2)CCO1 ZINC000072382111 388961240 /nfs/dbraw/zinc/96/12/40/388961240.db2.gz AOYMRKIBQZRSIB-GFCCVEGCSA-N 0 0 250.298 0.646 40 0 CCABRN NC(=O)CN1c2ccccc2C2=NCCCN2C1=O ZINC000072373685 388961654 /nfs/dbraw/zinc/96/16/54/388961654.db2.gz AFPVGFHOBCEGKS-UHFFFAOYSA-N 0 0 258.281 0.564 40 0 CCABRN O=C(N[C@H]1CCc2[nH]c(=O)ccc2C1)c1ccnnc1 ZINC000096189603 389049251 /nfs/dbraw/zinc/04/92/51/389049251.db2.gz VQVVZTONCIDYNX-NSHDSACASA-N 0 0 270.292 0.452 40 0 CCABRN Cc1nnn2c1COC[C@@H](CNC(=O)c1cnoc1C)C2 ZINC000096199325 389049938 /nfs/dbraw/zinc/04/99/38/389049938.db2.gz CBOQKYCGADZKNM-JTQLQIEISA-N 0 0 291.311 0.459 40 0 CCABRN O=C([C@H]1CCOC1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1 ZINC000096200133 389050587 /nfs/dbraw/zinc/05/05/87/389050587.db2.gz FXIZNMQFNSHRRJ-MELADBBJSA-N 0 0 276.336 0.622 40 0 CCABRN C[C@@H]1N(C)C(=O)COC12CCN(Cc1nccn1C)CC2 ZINC000096201501 389051690 /nfs/dbraw/zinc/05/16/90/389051690.db2.gz FMWXIEKDKXLVCX-LBPRGKRZSA-N 0 0 292.383 0.632 40 0 CCABRN CC(=O)N1CCC[C@@]2(CCCN2S(C)(=O)=O)C1 ZINC000096215135 389052848 /nfs/dbraw/zinc/05/28/48/389052848.db2.gz DTZNCPPJMLAXIP-LLVKDONJSA-N 0 0 260.359 0.423 40 0 CCABRN C[C@@H](O)[C@](Cl)(I)S(C)(=O)=O ZINC000096520041 389063356 /nfs/dbraw/zinc/06/33/56/389063356.db2.gz ITFDULIGWGOEAZ-DMTCNVIQSA-N 0 0 298.529 0.739 40 0 CCABRN C[C@@](Br)([C@@H](O)C1CC1)S(C)(=O)=O ZINC000096521323 389063873 /nfs/dbraw/zinc/06/38/73/389063873.db2.gz KXIKRTIOZJQRJV-BQBZGAKWSA-N 0 0 257.149 0.913 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(C)c1 ZINC000096522024 389064144 /nfs/dbraw/zinc/06/41/44/389064144.db2.gz WKMFYSIPUSQETD-VXGBXAGGSA-N 0 0 258.339 0.824 40 0 CCABRN CN(C)C(=O)N1Cc2ccnn2[C@H](CN2CCCC2=O)C1 ZINC000306124467 389090271 /nfs/dbraw/zinc/09/02/71/389090271.db2.gz BQOXOXPDQVKMSF-GFCCVEGCSA-N 0 0 291.355 0.544 40 0 CCABRN N[C@H](c1nnc(CCN2CCOCC2)[nH]1)c1ccccc1 ZINC000095533430 389042616 /nfs/dbraw/zinc/04/26/16/389042616.db2.gz OTVBOGBWOCWNEQ-AWEZNQCLSA-N 0 0 287.367 0.728 40 0 CCABRN CN1CCN(C)C2(CCN(C(=O)C3CC=CC3)CC2)C1=O ZINC000096077122 389044478 /nfs/dbraw/zinc/04/44/78/389044478.db2.gz FCEMPGMZEWUITO-UHFFFAOYSA-N 0 0 291.395 0.718 40 0 CCABRN O=C1C[C@@H]2[C@@H](CCN2c2ncccn2)N1c1cncnc1 ZINC000107800260 389097237 /nfs/dbraw/zinc/09/72/37/389097237.db2.gz OMCRYFMLUFZETO-VXGBXAGGSA-N 0 0 282.307 0.651 40 0 CCABRN CC(C)[C@@H]([NH2+]Cc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218756317 389136185 /nfs/dbraw/zinc/13/61/85/389136185.db2.gz CDWNPDQHDXKHEU-SNVBAGLBSA-N 0 0 252.318 0.741 40 0 CCABRN CCN(CC)C(=O)CN1CCC[N@@H+]([C@H](C)C(=O)[O-])CC1 ZINC000262153008 389282392 /nfs/dbraw/zinc/28/23/92/389282392.db2.gz ABTQTMIPVKHVBZ-GFCCVEGCSA-N 0 0 285.388 0.336 40 0 CCABRN Cc1ccccc1CNC(=O)C(=O)NCCCO ZINC000408708224 389374600 /nfs/dbraw/zinc/37/46/00/389374600.db2.gz VZOUXGLOXBPHBX-UHFFFAOYSA-N 0 0 250.298 0.110 40 0 CCABRN CCOc1ccc(C(N)=O)cc1S(=O)(=O)N1CCCC1 ZINC000408696425 389374801 /nfs/dbraw/zinc/37/48/01/389374801.db2.gz BHKSJHXRVSIIAA-UHFFFAOYSA-N 0 0 298.364 0.969 40 0 CCABRN CCNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC)cc1 ZINC000408598295 389375084 /nfs/dbraw/zinc/37/50/84/389375084.db2.gz YVHXSNPIZWWXGN-VIFPVBQESA-N 0 0 286.353 0.498 40 0 CCABRN COC(Cn1c(NN)nc2ccccc2c1=O)OC ZINC000408712736 389375923 /nfs/dbraw/zinc/37/59/23/389375923.db2.gz MEHDHXVLAXBGCF-UHFFFAOYSA-N 0 0 264.285 0.301 40 0 CCABRN NS(=O)(=O)c1cnn(CC(F)F)c1Br ZINC000408717575 389376001 /nfs/dbraw/zinc/37/60/01/389376001.db2.gz IRZUVINFRLJLSW-UHFFFAOYSA-N 0 0 290.089 0.558 40 0 CCABRN CN1CCN(C(=O)c2onc3c2CCCC3)CC1=O ZINC000644149333 390148512 /nfs/dbraw/zinc/14/85/12/390148512.db2.gz ALVSPKQKZBOWOS-UHFFFAOYSA-N 0 0 263.297 0.468 40 0 CCABRN CCOC(=O)[C@@H](NC(C)=O)[C@H](O)c1ccccc1 ZINC000001561863 169714127 /nfs/dbraw/zinc/71/41/27/169714127.db2.gz SGLBFMMJGKAWGH-NWDGAFQWSA-N 0 0 251.282 0.788 40 0 CCABRN C[C@@H](C(=O)N1CCc2sccc2C1)n1c(=O)ncn1C ZINC000283532180 195874275 /nfs/dbraw/zinc/87/42/75/195874275.db2.gz XGACHOMPOFQIOK-VIFPVBQESA-N 0 0 292.364 0.789 40 0 CCABRN CNc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000226280381 134422855 /nfs/dbraw/zinc/42/28/55/134422855.db2.gz QVJDJAGYNGBLJU-UHFFFAOYSA-N 0 0 269.370 0.810 40 0 CCABRN Cc1ccc(N2C(=O)[C@@H]3CN4CCCN4[C@H]3C2=O)cc1 ZINC000245377158 292127769 /nfs/dbraw/zinc/12/77/69/292127769.db2.gz HQEMJOVVALKYFM-CHWSQXEVSA-N 0 0 271.320 0.789 40 0 CCABRN Cc1ccc(N2C(=O)[C@H]3CN4CCCN4[C@@H]3C2=O)cc1 ZINC000100639819 292128512 /nfs/dbraw/zinc/12/85/12/292128512.db2.gz HQEMJOVVALKYFM-STQMWFEESA-N 0 0 271.320 0.789 40 0 CCABRN CO[C@H]1CCOC2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000247932718 286066380 /nfs/dbraw/zinc/06/63/80/286066380.db2.gz GETBTMLBHSHWLY-NSHDSACASA-N 0 0 263.297 0.497 40 0 CCABRN C[C@@H]1CC(=O)n2c(=O)/c(=C\c3cccs3)sc2=N1 ZINC000016608429 287203757 /nfs/dbraw/zinc/20/37/57/287203757.db2.gz ICEBNEBKWASPIQ-TUOMEMKJSA-N 0 0 278.358 0.852 40 0 CCABRN CC1(C)O[C@@H]2[C@H](CO[C@H]3OC(C)(C)O[C@]23CO)O1 ZINC000004783091 170015980 /nfs/dbraw/zinc/01/59/80/170015980.db2.gz HVDRMLNGZJXRDH-KIKITERTSA-N 0 0 260.286 0.377 40 0 CCABRN CCOC(=O)[C@H]1[C@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O ZINC000005004268 170053847 /nfs/dbraw/zinc/05/38/47/170053847.db2.gz NZNQCKYUHRBTAI-IXPVHAAZSA-N 0 0 299.367 0.799 40 0 CCABRN COc1cc(/C=c2\sc3n(c2=O)CCN=3)ccc1O ZINC000005214050 170076694 /nfs/dbraw/zinc/07/66/94/170076694.db2.gz BBNUSVSLJLUGFJ-XFFZJAGNSA-N 0 0 276.317 0.086 40 0 CCABRN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1F ZINC000005594742 170117766 /nfs/dbraw/zinc/11/77/66/170117766.db2.gz KBEMFSMODRNJHE-OXOINMOOSA-N 0 0 253.237 0.026 40 0 CCABRN NC(=O)C(Sc1nccc2ccccc21)C(N)=O ZINC000006816903 170246220 /nfs/dbraw/zinc/24/62/20/170246220.db2.gz WMGOYYISZBUFJA-UHFFFAOYSA-N 0 0 261.306 0.666 40 0 CCABRN CCCNC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 ZINC000008475966 170337318 /nfs/dbraw/zinc/33/73/18/170337318.db2.gz LUJRFQQSBOJOIC-UHFFFAOYSA-N 0 0 286.353 0.743 40 0 CCABRN Cn1c2[nH]c(CCc3ccncc3)nc2c(=O)n(C)c1=O ZINC000008616168 170343033 /nfs/dbraw/zinc/34/30/33/170343033.db2.gz DVOCUEKQZYKJEU-UHFFFAOYSA-N 0 0 285.307 0.141 40 0 CCABRN COCCCNC(=O)C(=O)NCc1ccccc1OC ZINC000009994231 170393154 /nfs/dbraw/zinc/39/31/54/170393154.db2.gz ZVCQUAWHFCXBHG-UHFFFAOYSA-N 0 0 280.324 0.464 40 0 CCABRN C[C@@H]1C2C(N(C)C(=O)N1C)N(C)C(=O)N(C)[C@H]2C ZINC000013464821 170551972 /nfs/dbraw/zinc/55/19/72/170551972.db2.gz IPCWYXAIQSTRTG-BQKDNTBBSA-N 0 0 254.334 0.700 40 0 CCABRN CN1CCN(C(=S)C(=O)Nc2nccs2)CC1 ZINC000020220123 171082031 /nfs/dbraw/zinc/08/20/31/171082031.db2.gz NJLYKGXGPUDNNR-UHFFFAOYSA-N 0 0 270.383 0.656 40 0 CCABRN CN(C)C(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 ZINC000020245477 171098387 /nfs/dbraw/zinc/09/83/87/171098387.db2.gz XMUJQJMPFUMCBP-UHFFFAOYSA-N 0 0 285.369 0.631 40 0 CCABRN C[C@H](Oc1cccc(N)c1)C(=O)N1CCOCC1 ZINC000020388461 171177401 /nfs/dbraw/zinc/17/74/01/171177401.db2.gz KAMGXDMUOVITKV-JTQLQIEISA-N 0 0 250.298 0.895 40 0 CCABRN COc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1 ZINC000022273378 171383701 /nfs/dbraw/zinc/38/37/01/171383701.db2.gz QHOHLRMXIHWTME-UHFFFAOYSA-N 0 0 286.353 0.549 40 0 CCABRN O=C([O-])[C@@H](CC(=O)Nc1cccc(F)c1)N1CC[NH2+]CC1 ZINC000022592997 171393194 /nfs/dbraw/zinc/39/31/94/171393194.db2.gz TXYGTYBQBXNEGR-GFCCVEGCSA-N 0 0 295.314 0.513 40 0 CCABRN O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccn(C2CCCC2)n1 ZINC000028575306 171565606 /nfs/dbraw/zinc/56/56/06/171565606.db2.gz POYHXDCKKFVRTO-SNVBAGLBSA-N 0 0 297.380 0.915 40 0 CCABRN O=C([O-])[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[NH2+]1 ZINC000039952193 174177022 /nfs/dbraw/zinc/17/70/22/174177022.db2.gz VCZIKOUKWSDDIU-QWRGUYRKSA-N 0 0 264.281 0.728 40 0 CCABRN COc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000040167046 174199021 /nfs/dbraw/zinc/19/90/21/174199021.db2.gz CWMFOUWECLJMSB-MNOVXSKESA-N 0 0 282.321 0.390 40 0 CCABRN CCNC(=O)N[C@@H]1[C@@H](c2ccc(C)cc2)C[C@@H](O)[C@H]1O ZINC000072321683 176368437 /nfs/dbraw/zinc/36/84/37/176368437.db2.gz FMOKRHAJCXFVEY-AAVRWANBSA-N 0 0 278.352 0.892 40 0 biogenic,in-vitro CCABRN O=C(CN1CCn2cnnc2C1)N1CCc2ccccc21 ZINC000072346437 176373163 /nfs/dbraw/zinc/37/31/63/176373163.db2.gz HBIWUDJVUKWLQT-UHFFFAOYSA-N 0 0 283.335 0.683 40 0 CCABRN CNC(=O)c1cccc([C@H]2CN(CCOC)CCN2C)c1 ZINC000072366635 176381964 /nfs/dbraw/zinc/38/19/64/176381964.db2.gz CKVUTUUNVCTTKI-OAHLLOKOSA-N 0 0 291.395 0.981 40 0 CCABRN Cc1cc(=O)cc(C2CN(C(=O)c3cnn(C)c3)C2)[nH]1 ZINC000072386033 176391154 /nfs/dbraw/zinc/39/11/54/176391154.db2.gz HQOZJCUPTZXCBQ-UHFFFAOYSA-N 0 0 272.308 0.656 40 0 CCABRN CS(=O)(=O)N1CCC[C@H](c2cccc(NCCO)n2)C1 ZINC000072386588 176391976 /nfs/dbraw/zinc/39/19/76/176391976.db2.gz XVABKOPNXBFJAI-NSHDSACASA-N 0 0 299.396 0.625 40 0 CCABRN CC(=O)N1CCC[C@@H](c2cc(NCCO)nc(C)n2)C1 ZINC000072386584 176392253 /nfs/dbraw/zinc/39/22/53/176392253.db2.gz IPDOIMQEYXHZLQ-GFCCVEGCSA-N 0 0 278.356 0.915 40 0 CCABRN COCC(=O)N1CCC(O)(c2cccnc2F)CC1 ZINC000072398115 176396223 /nfs/dbraw/zinc/39/62/23/176396223.db2.gz MNQMRDUOGGNLLN-UHFFFAOYSA-N 0 0 268.288 0.677 40 0 CCABRN CCCc1nnsc1C(=O)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162463 176669579 /nfs/dbraw/zinc/66/95/79/176669579.db2.gz MFUAMSOJXOAHFD-HTRCEHHLSA-N 0 0 267.310 0.631 40 0 CCABRN NC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000224682082 544827392 /nfs/dbraw/zinc/82/73/92/544827392.db2.gz GRSUMMYZVUGMOC-UHFFFAOYSA-N 0 0 285.325 0.198 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN(CC(=O)Nc2nccs2)C1 ZINC000072392226 277246892 /nfs/dbraw/zinc/24/68/92/277246892.db2.gz YRJOUWROJPRVET-ZDUSSCGKSA-N 0 0 296.396 0.930 40 0 CCABRN CNC(=O)c1nc2c(s1)CCN(c1ncccn1)CC2 ZINC000096146969 277261944 /nfs/dbraw/zinc/26/19/44/277261944.db2.gz MSBVPBBNRSCHRQ-UHFFFAOYSA-N 0 0 289.364 0.898 40 0 CCABRN COC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O ZINC000001344708 277332342 /nfs/dbraw/zinc/33/23/42/277332342.db2.gz XEAAFFRLYDYWEL-UHFFFAOYSA-N 0 0 285.263 0.150 40 0 CCABRN COc1nc(-n2cccc2)nc(N2CCOCC2)n1 ZINC000000108057 278079548 /nfs/dbraw/zinc/07/95/48/278079548.db2.gz NGLCJCLFLUWKGH-UHFFFAOYSA-N 0 0 261.285 0.508 40 0 CCABRN Cc1nccc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)n1 ZINC000257201523 293624907 /nfs/dbraw/zinc/62/49/07/293624907.db2.gz AHYZSYAFNZMHIP-JSGCOSHPSA-N 0 0 277.324 0.541 40 0 CCABRN CS(=O)(=O)N1CCCC[C@@H]1c1ccnc(N)n1 ZINC000072381666 295516054 /nfs/dbraw/zinc/51/60/54/295516054.db2.gz VLSCWOVUYOKNJG-SECBINFHSA-N 0 0 256.331 0.545 40 0 CCABRN Cc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NS(C)(=O)=O)cc1 ZINC000072321682 301838746 /nfs/dbraw/zinc/83/87/46/301838746.db2.gz OFRCADRKXYATAZ-FDYHWXHSSA-N 0 0 285.365 0.122 40 0 biogenic,in-vitro CCABRN CCOC(=O)[C@H]1CN(c2ccccc2F)C(=O)C(=O)N1 ZINC000225794492 333182500 /nfs/dbraw/zinc/18/25/00/333182500.db2.gz UUXPQDRTIJRNGA-SECBINFHSA-N 0 0 280.255 0.220 40 0 CCABRN COC(=O)[C@@H]1CS[C@@H](C(F)(F)F)CC(=O)N1 ZINC000225806274 333182537 /nfs/dbraw/zinc/18/25/37/333182537.db2.gz QLXVWELDXDGHRC-CRCLSJGQSA-N 0 0 257.233 0.712 40 0 CCABRN CC(C)OCCCNC(=O)C(=O)N1CCCCC1 ZINC000006328082 527939759 /nfs/dbraw/zinc/93/97/59/527939759.db2.gz OETYABYIMQDMGW-UHFFFAOYSA-N 0 0 256.346 0.930 40 0 CCABRN CC(C)c1ccc(CNC(=O)C(=O)NCCCO)cc1 ZINC000408707617 528095823 /nfs/dbraw/zinc/09/58/23/528095823.db2.gz PFAMDOMNNBUIJK-UHFFFAOYSA-N 0 0 278.352 0.925 40 0 CCABRN CC1CCC(NC(=O)C(=O)NC[C@H]2CCCO2)CC1 ZINC000408707971 528197163 /nfs/dbraw/zinc/19/71/63/528197163.db2.gz UDPUGXJPKSIQDE-HTAVTVPLSA-N 0 0 268.357 0.977 40 0 CCABRN Nc1cccc(C(=O)N/N=C2/C(=O)N[C@@H]3C=CC=C[C@H]23)c1 ZINC000006898523 566955587 /nfs/dbraw/zinc/95/55/87/566955587.db2.gz IDHFVMILTUWVON-HAGVPZETSA-N 0 0 282.303 0.595 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@H]2O1 ZINC000096042749 185070683 /nfs/dbraw/zinc/07/06/83/185070683.db2.gz VHTOKPZJYWOMRP-CYZMBNFOSA-N 0 0 279.340 0.708 40 0 CCABRN CCN(C)c1ncnc2c1CCN(C(=O)COC)CC2 ZINC000096058814 185078616 /nfs/dbraw/zinc/07/86/16/185078616.db2.gz MWNCKBGYAOQBNW-UHFFFAOYSA-N 0 0 278.356 0.506 40 0 CCABRN Cc1cc(C(=O)N2CCC3(CC2)COCCN3C)no1 ZINC000096074580 185088180 /nfs/dbraw/zinc/08/81/80/185088180.db2.gz SXZPUPRDLQYSMG-UHFFFAOYSA-N 0 0 279.340 0.920 40 0 CCABRN Cn1nc(COc2ccccn2)c2c1CCN(C(N)=O)C2 ZINC000096084909 185091971 /nfs/dbraw/zinc/09/19/71/185091971.db2.gz MRNXKHGXEOSDNR-UHFFFAOYSA-N 0 0 287.323 0.831 40 0 CCABRN CC(C)OCc1ncn2c1CN(C(=O)CCO)CCC2 ZINC000096085072 185092146 /nfs/dbraw/zinc/09/21/46/185092146.db2.gz XSVPIFXUPSYWCT-UHFFFAOYSA-N 0 0 281.356 0.923 40 0 CCABRN CN(C)C(=O)Cn1c(C(F)(F)F)ccc(N)c1=O ZINC000095097761 349591628 /nfs/dbraw/zinc/59/16/28/349591628.db2.gz VZXCEXVFETZZHK-UHFFFAOYSA-N 0 0 263.219 0.538 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2OCCC[C@]2(COC)C1 ZINC000096039158 349616607 /nfs/dbraw/zinc/61/66/07/349616607.db2.gz OSDHUMNHYPTHNT-VXGBXAGGSA-N 0 0 277.386 0.854 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NCc1cccc(OC)c1 ZINC000009991869 529388856 /nfs/dbraw/zinc/38/88/56/529388856.db2.gz ZFXMDZKOOMYUFJ-LLVKDONJSA-N 0 0 280.324 0.199 40 0 CCABRN O=C([O-])C[N@@H+]1C[C@H]2CCN(c3cccnc3)C(=O)[C@@H]2C1 ZINC000096082136 349617428 /nfs/dbraw/zinc/61/74/28/349617428.db2.gz VMJHEYJIRCOGNJ-ZYHUDNBSSA-N 0 0 275.308 0.451 40 0 CCABRN COc1ccc(-n2ncc3c2ncn(N)c3=O)c(C)c1 ZINC000085397942 179050595 /nfs/dbraw/zinc/05/05/95/179050595.db2.gz VHOVCXGKUYHOBD-UHFFFAOYSA-N 0 0 271.280 0.613 40 0 CCABRN CC(=O)Nc1nnc([C@@H](O)[C@H](O)c2cccc(N)c2)s1 ZINC000085399068 179051263 /nfs/dbraw/zinc/05/12/63/179051263.db2.gz RRPQGGLNQGDPPS-ZJUUUORDSA-N 0 0 294.336 0.846 40 0 CCABRN O=C(N[C@H]1C[C@@H](O)[C@H](CO)C1)c1ccc2c(c1)OCO2 ZINC000085468724 179074193 /nfs/dbraw/zinc/07/41/93/179074193.db2.gz UHZPLLVMYAHOSL-HBNTYKKESA-N 0 0 279.292 0.277 40 0 CCABRN COC[C@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218543661 293297108 /nfs/dbraw/zinc/29/71/08/293297108.db2.gz OTUJAIPKISDJAE-WOPDTQHZSA-N 0 0 273.329 0.680 40 0 CCABRN COc1ccc(C)cc1-n1ncc2c1ncn(N)c2=N ZINC000103707162 185855622 /nfs/dbraw/zinc/85/56/22/185855622.db2.gz GPZBAQJQEWQHMV-UHFFFAOYSA-N 0 0 270.296 0.732 40 0 CCABRN C[C@H](CCCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O ZINC000001438932 347955189 /nfs/dbraw/zinc/95/51/89/347955189.db2.gz GQWVSMZIXHLFQM-SNVBAGLBSA-N 0 0 276.292 0.253 40 0 CCABRN COC(=O)C1=[N+]([O-])c2ccccc2[C@@H]1[C@@H](O)C(=O)OC ZINC000001590405 347957753 /nfs/dbraw/zinc/95/77/53/347957753.db2.gz CAIXDWSEGYEVLC-GXSJLCMTSA-N 0 0 279.248 0.074 40 0 CCABRN CC1(C)O[C@H]2O[C@@H](CNC(=O)c3ccccc3)[C@H](O)[C@H]2O1 ZINC000001678703 347959730 /nfs/dbraw/zinc/95/97/30/347959730.db2.gz KSJJBBYXAUEDAV-CIQGVGRVSA-N 0 0 293.319 0.654 40 0 CCABRN c1cc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000001677603 347959887 /nfs/dbraw/zinc/95/98/87/347959887.db2.gz LQSCLTQWHWOCLP-UHFFFAOYSA-N 0 0 250.302 0.150 40 0 CCABRN Cc1cc2nc(CN(CCO)CCO)[nH]c2cc1C ZINC000001684164 347960857 /nfs/dbraw/zinc/96/08/57/347960857.db2.gz LQQYMOGCJZRLKS-UHFFFAOYSA-N 0 0 263.341 0.966 40 0 CCABRN COC(=O)C(C(=O)OC)[C@](C)(Br)C(=O)OC ZINC000002046317 347964750 /nfs/dbraw/zinc/96/47/50/347964750.db2.gz BYBFHCSTOLZYNS-VIFPVBQESA-N 0 0 297.101 0.275 40 0 CCABRN CCOc1ccc(NC(=O)C(=O)NCCCO)cc1 ZINC000003057672 347977186 /nfs/dbraw/zinc/97/71/86/347977186.db2.gz YGJGDDSNXDIECZ-UHFFFAOYSA-N 0 0 266.297 0.522 40 0 CCABRN CCOC(=O)c1c(N)n(C(N)=S)nc1SC ZINC000003851875 347986701 /nfs/dbraw/zinc/98/67/01/347986701.db2.gz MJPZNDOKDSHDFE-UHFFFAOYSA-N 0 0 260.344 0.456 40 0 CCABRN COc1ccc(S(=O)(=O)NCC(=O)NC(C)C)cc1 ZINC000006327645 348004800 /nfs/dbraw/zinc/00/48/00/348004800.db2.gz FNBVOPWGQZVENZ-UHFFFAOYSA-N 0 0 286.353 0.498 40 0 CCABRN Cc1cc(C)c(S(=O)(=O)NN=C(N)N)c(C)c1 ZINC000013808164 348030248 /nfs/dbraw/zinc/03/02/48/348030248.db2.gz RHPCJMXSEZMKKO-UHFFFAOYSA-N 0 0 256.331 0.288 40 0 CCABRN OCc1nnc(CO)n1NC(=S)Nc1ccccc1 ZINC000003156489 347978104 /nfs/dbraw/zinc/97/81/04/347978104.db2.gz GSMDRDWDTOHUPC-UHFFFAOYSA-N 0 0 279.325 0.203 40 0 CCABRN CN(C)c1nc(=NN)nc(NCc2ccccc2)[nH]1 ZINC000003157871 347979473 /nfs/dbraw/zinc/97/94/73/347979473.db2.gz SQFNQUKMXBASSM-UHFFFAOYSA-N 0 0 259.317 0.835 40 0 CCABRN Cc1cc(C)n(CC(=O)N[C@H](C)Cn2cncn2)n1 ZINC000019573409 348066043 /nfs/dbraw/zinc/06/60/43/348066043.db2.gz RGCGNFYRWYTHBE-SNVBAGLBSA-N 0 0 262.317 0.296 40 0 CCABRN Cc1noc(CCC(=O)N2CCC[C@]2(C)C(=O)N(C)C)n1 ZINC000019746526 348068626 /nfs/dbraw/zinc/06/86/26/348068626.db2.gz FFPKPRKVCAEFGR-CQSZACIVSA-N 0 0 294.355 0.780 40 0 CCABRN CCCc1ncc(CN2CCO[C@@](C)(C(=O)NC)C2)cn1 ZINC000019746928 348069074 /nfs/dbraw/zinc/06/90/74/348069074.db2.gz HAVABHALCRHNKE-OAHLLOKOSA-N 0 0 292.383 0.766 40 0 CCABRN CNC(=O)CC1CCN(Cc2cnc(N(C)C)nc2)CC1 ZINC000019748492 348069372 /nfs/dbraw/zinc/06/93/72/348069372.db2.gz FCLQSWMWZZBUQN-UHFFFAOYSA-N 0 0 291.399 0.891 40 0 CCABRN CCn1cncc1C(=O)N1CCC[C@](C)(C(=O)NC)C1 ZINC000019746675 348069400 /nfs/dbraw/zinc/06/94/00/348069400.db2.gz UGIHJVHWMBTMOT-AWEZNQCLSA-N 0 0 278.356 0.891 40 0 CCABRN CNC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000019946632 348075077 /nfs/dbraw/zinc/07/50/77/348075077.db2.gz KKCRLKHAWHFJAI-UHFFFAOYSA-N 0 0 270.354 0.815 40 0 CCABRN C[C@H](NC(=O)c1ccco1)C(=O)NC1=NCCS1 ZINC000016807976 348051165 /nfs/dbraw/zinc/05/11/65/348051165.db2.gz QVXHWQLUANFUTM-ZETCQYMHSA-N 0 0 267.310 0.617 40 0 CCABRN O=C(NCc1cc(=O)[nH]c(N2CCCC2)n1)c1cccnc1 ZINC000019337941 348059878 /nfs/dbraw/zinc/05/98/78/348059878.db2.gz DVTAIXPUWGSEAE-UHFFFAOYSA-N 0 0 299.334 0.695 40 0 CCABRN COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccn1 ZINC000028466566 348106611 /nfs/dbraw/zinc/10/66/11/348106611.db2.gz BCICWMWGHSFITI-GFCCVEGCSA-N 0 0 291.307 0.899 40 0 CCABRN Nc1ncnc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 ZINC000022607150 348082265 /nfs/dbraw/zinc/08/22/65/348082265.db2.gz ZAQUYKKYSGAECX-ZJUUUORDSA-N 0 0 284.323 0.239 40 0 CCABRN CN1CCC[C@H]1C(=O)c1oc(CO)cc(=O)c1O ZINC000031669904 348127142 /nfs/dbraw/zinc/12/71/42/348127142.db2.gz AWLUALCNSOXMGY-QMMMGPOBSA-N 0 0 253.254 0.115 40 0 CCABRN O=c1[nH]c(=O)c2c([nH]1)CN(Cc1ccccc1)CO2 ZINC000031669927 348127175 /nfs/dbraw/zinc/12/71/75/348127175.db2.gz ZUOWTNICPAEGMJ-UHFFFAOYSA-N 0 0 259.265 0.415 40 0 CCABRN CNC(=O)Cn1nc(Br)nc1Br ZINC000032683839 348137476 /nfs/dbraw/zinc/13/74/76/348137476.db2.gz RAQBNSAJUAJCKH-UHFFFAOYSA-N 0 0 297.938 0.549 40 0 CCABRN Cc1cc(C)nc(SCC(=O)N2CCN(C)CC2)n1 ZINC000033693857 348147132 /nfs/dbraw/zinc/14/71/32/348147132.db2.gz KWRXOSIUGAQBAH-UHFFFAOYSA-N 0 0 280.397 0.960 40 0 CCABRN CC(C)(C)OC(=O)N[C@H](CO)C[C@@H]1CCNC1=O ZINC000036374176 348166762 /nfs/dbraw/zinc/16/67/62/348166762.db2.gz IASISKBRBNTMFU-IUCAKERBSA-N 0 0 258.318 0.398 40 0 CCABRN CN(C)CC[NH2+]Cc1cccc(OCC(=O)[O-])c1 ZINC000062718585 348669224 /nfs/dbraw/zinc/66/92/24/348669224.db2.gz KNISQBFOAGFMBZ-UHFFFAOYSA-N 0 0 252.314 0.801 40 0 CCABRN Cc1nc(N)cc([C@@H]2CN(c3cnccn3)CCO2)n1 ZINC000072387705 348922207 /nfs/dbraw/zinc/92/22/07/348922207.db2.gz CIOHNQBZJOMDIN-NSHDSACASA-N 0 0 272.312 0.735 40 0 CCABRN CC(=O)NC[C@@]1(COc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430632 186174475 /nfs/dbraw/zinc/17/44/75/186174475.db2.gz PCRIUUJLUWJAFX-BTTYYORXSA-N 0 0 280.324 0.099 40 0 biogenic,in-vitro CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218628564 351960922 /nfs/dbraw/zinc/96/09/22/351960922.db2.gz FWZNBPRMJSJVHU-SCVCMEIPSA-N 0 0 287.312 0.508 40 0 CCABRN O=C(NC[C@H]1CCCO1)c1cc(N2CCOCC2)on1 ZINC000224072110 351995804 /nfs/dbraw/zinc/99/58/04/351995804.db2.gz RVOZGVNKKBYURJ-SNVBAGLBSA-N 0 0 281.312 0.420 40 0 CCABRN Cc1cc(N2CCOCC2)nc(CNC(=O)C(C)C)n1 ZINC000224175447 351996881 /nfs/dbraw/zinc/99/68/81/351996881.db2.gz IVOIEBFNXUUXBE-UHFFFAOYSA-N 0 0 278.356 0.894 40 0 CCABRN CCCNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C ZINC000225880434 352016421 /nfs/dbraw/zinc/01/64/21/352016421.db2.gz CSWMXKOIDBDNDP-UHFFFAOYSA-N 0 0 291.398 0.987 40 0 CCABRN CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 ZINC000225944623 352017573 /nfs/dbraw/zinc/01/75/73/352017573.db2.gz HUKQLFBXEUCFDX-LLVKDONJSA-N 0 0 288.344 0.942 40 0 CCABRN COC[C@H]1CN(C(=O)c2cnccn2)Cc2cncn21 ZINC000247887425 352427317 /nfs/dbraw/zinc/42/73/17/352427317.db2.gz RYNVUUWNXOEREB-LLVKDONJSA-N 0 0 273.296 0.517 40 0 CCABRN CO[C@H]1CN(C(=O)c2cn(C)cn2)CC[C@@]12CCCO2 ZINC000257329931 352552749 /nfs/dbraw/zinc/55/27/49/352552749.db2.gz XMBVCXNQIQRUTH-JSGCOSHPSA-N 0 0 279.340 0.830 40 0 CCABRN CC(C)C(=O)N1C[C@@H]2COCCN2C2(CN(C(C)C)C2)C1 ZINC000604381896 363192791 /nfs/dbraw/zinc/19/27/91/363192791.db2.gz UDMKFWSXZOAAEE-CQSZACIVSA-N 0 0 295.427 0.648 40 0 biogenic,in-vitro CCABRN C[C@@H](c1ccccn1)N1CCO[C@H](CN(C)CC(N)=O)C1 ZINC000282104033 353393751 /nfs/dbraw/zinc/39/37/51/353393751.db2.gz PKHXXSVEZWCKGJ-QWHCGFSZSA-N 0 0 292.383 0.261 40 0 CCABRN COC(=O)[C@@]12COC(=O)N1[C@@H](Cc1ccccc1)COC2 ZINC000329780378 354260459 /nfs/dbraw/zinc/26/04/59/354260459.db2.gz RTOIKYXSABHGTN-SWLSCSKDSA-N 0 0 291.303 0.992 40 0 CCABRN NS(=O)(=O)C1CCN(Cc2ccncc2Cl)CC1 ZINC000330503130 354383127 /nfs/dbraw/zinc/38/31/27/354383127.db2.gz CDEWZZWIRKVQMD-UHFFFAOYSA-N 0 0 289.788 0.988 40 0 CCABRN C[C@@H](NC(=O)N1CC[C@@H](c2nccn2C)C1)C(=O)N(C)C ZINC000332342916 354650110 /nfs/dbraw/zinc/65/01/10/354650110.db2.gz FOLQRZWYCBHEJN-GHMZBOCLSA-N 0 0 293.371 0.396 40 0 CCABRN O=C([O-])CC[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002150851 304053427 /nfs/dbraw/zinc/05/34/27/304053427.db2.gz OWFOEFGESDNNNR-WDEREUQCSA-N 0 0 262.309 0.742 40 0 CCABRN CN1C[C@H](C(=O)N[C@@H]2CCCc3c2cnn3C)CC1=O ZINC000047491169 283230839 /nfs/dbraw/zinc/23/08/39/283230839.db2.gz AOYYPXHGNWWWNR-MWLCHTKSSA-N 0 0 276.340 0.392 40 0 CCABRN COCCN1CN(C(=O)[C@H]2CCC[C@H](OC)C2)CC1=O ZINC000329183605 202224196 /nfs/dbraw/zinc/22/41/96/202224196.db2.gz OYFBNOAWXSJCMG-RYUDHWBXSA-N 0 0 284.356 0.466 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(C(=O)c1cccnc1)C2 ZINC000585094791 359246042 /nfs/dbraw/zinc/24/60/42/359246042.db2.gz MYZRTGHBYCLHGC-LLVKDONJSA-N 0 0 272.308 0.375 40 0 CCABRN CCOCC(=O)N1C[C@@]2(CCN(C)C2=O)CC(F)(F)C1 ZINC000585093479 359246446 /nfs/dbraw/zinc/24/64/46/359246446.db2.gz YXTIFSIQJIEVIM-GFCCVEGCSA-N 0 0 290.310 0.739 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)CSC)Cc2ccnn21 ZINC000585095328 359247758 /nfs/dbraw/zinc/24/77/58/359247758.db2.gz NETWSCVEFRENSW-SNVBAGLBSA-N 0 0 282.369 0.266 40 0 CCABRN COc1ncnc2c1CCN(C(=O)CC1(O)CCC1)CC2 ZINC000585110482 359248795 /nfs/dbraw/zinc/24/87/95/359248795.db2.gz GDWJTWCEVHFTIJ-UHFFFAOYSA-N 0 0 291.351 0.718 40 0 CCABRN Cn1nccc1C(=O)N1CC[C@@H]2[C@H]1CC(=O)N2CC1CC1 ZINC000585107628 359249258 /nfs/dbraw/zinc/24/92/58/359249258.db2.gz ATUKFCWAZDPLLF-DGCLKSJQSA-N 0 0 288.351 0.646 40 0 CCABRN CC(C)N1Cc2ccnn2[C@@H](CNS(C)(=O)=O)C1 ZINC000585111930 359250736 /nfs/dbraw/zinc/25/07/36/359250736.db2.gz JIZRJXFCHYVNIS-NSHDSACASA-N 0 0 272.374 0.197 40 0 CCABRN CO[C@H]1CN(C(=O)c2cncnc2)CC[C@@]12CCCO2 ZINC000585262375 359254946 /nfs/dbraw/zinc/25/49/46/359254946.db2.gz WKBADVREEGSLTC-JSGCOSHPSA-N 0 0 277.324 0.887 40 0 CCABRN CNC(=O)/C=C/CNC(=O)c1cc(=O)[nH]c2ccccc21 ZINC000585150695 359255157 /nfs/dbraw/zinc/25/51/57/359255157.db2.gz RMWFKBFGUFMCSS-QPJJXVBHSA-N 0 0 285.303 0.972 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1nccnc1C ZINC000585278407 359259955 /nfs/dbraw/zinc/25/99/55/359259955.db2.gz SNQKBHHUYVEKNE-CQSZACIVSA-N 0 0 292.339 0.282 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccncc1 ZINC000585276483 359257678 /nfs/dbraw/zinc/25/76/78/359257678.db2.gz PAUWWDKONJQJDF-AWEZNQCLSA-N 0 0 277.324 0.578 40 0 CCABRN CSC1=NC(=O)C2=c3ccccc3=NC(C)(C)N2N1 ZINC000588225039 359318995 /nfs/dbraw/zinc/31/89/95/359318995.db2.gz IVNDPXPPRMNTRM-UHFFFAOYSA-N 0 0 274.349 0.230 40 0 CCABRN O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)c(Cl)c1 ZINC000585286354 359260736 /nfs/dbraw/zinc/26/07/36/359260736.db2.gz WTQMVIDAFSJRPY-MXWKQRLJSA-N 0 0 289.690 0.330 40 0 CCABRN Cc1ccc(CCC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)o1 ZINC000585285051 359260809 /nfs/dbraw/zinc/26/08/09/359260809.db2.gz LPZOWDBBQZZFFM-QKCSRTOESA-N 0 0 283.324 0.005 40 0 CCABRN CCc1noc(C)c1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1O ZINC000585287384 359261011 /nfs/dbraw/zinc/26/10/11/359261011.db2.gz ZRKRHWLEAIANIP-WZRBSPASSA-N 0 0 298.339 0.392 40 0 CCABRN COCc1ccc(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)o1 ZINC000585290985 359261853 /nfs/dbraw/zinc/26/18/53/359261853.db2.gz JVSDFIDHNMSWSD-MCIONIFRSA-N 0 0 285.340 0.633 40 0 CCABRN O=C(Cn1cc(Cl)cn1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585288637 359262004 /nfs/dbraw/zinc/26/20/04/359262004.db2.gz GCCAOKIDCQASMS-CYBMUJFWSA-N 0 0 297.742 0.887 40 0 CCABRN Cc1n[nH]cc1C(=O)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585288664 359262276 /nfs/dbraw/zinc/26/22/76/359262276.db2.gz HAWZHNULYZDIML-ZDUSSCGKSA-N 0 0 263.297 0.682 40 0 CCABRN Cc1ccccc1[C@H]1CN(C(=O)C(F)F)[C@H](CO)[C@@H]1O ZINC000585294861 359263433 /nfs/dbraw/zinc/26/34/33/359263433.db2.gz KWPUNJCUFSIUDP-IJLUTSLNSA-N 0 0 285.290 0.908 40 0 CCABRN Nc1nncn1C(=O)c1occc1Br ZINC000038830349 283702996 /nfs/dbraw/zinc/70/29/96/283702996.db2.gz WTSIFHICJCGJNC-UHFFFAOYSA-N 0 0 257.047 0.904 40 0 CCABRN CCOC[C@H]1CCCN(S(=O)(=O)c2cnnn2C)C1 ZINC000330172061 202638765 /nfs/dbraw/zinc/63/87/65/202638765.db2.gz XTCGPVOBYLZZGU-JTQLQIEISA-N 0 0 288.373 0.252 40 0 CCABRN O=C([O-])[C@H]1C[NH2+]C[C@@H]1NC(=O)OCc1ccccc1 ZINC000199784741 189683858 /nfs/dbraw/zinc/68/38/58/189683858.db2.gz VNCNZXSGXXEPGT-QWRGUYRKSA-N 0 0 264.281 0.585 40 0 CCABRN O=C([C@H]1CCOC1)N1CCC2(CCC(=O)NC2)CC1 ZINC000108527853 296125205 /nfs/dbraw/zinc/12/52/05/296125205.db2.gz MYNLLJNABDMDMJ-NSHDSACASA-N 0 0 266.341 0.542 40 0 CCABRN CNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C ZINC000225880376 189766843 /nfs/dbraw/zinc/76/68/43/189766843.db2.gz LUBGZDUPIFEGOL-UHFFFAOYSA-N 0 0 263.344 0.207 40 0 CCABRN CCOCC(=O)N1CC2(C1)C[C@@H](OCC)CCO2 ZINC000248288823 189945930 /nfs/dbraw/zinc/94/59/30/189945930.db2.gz INOJMCHJWTUNLB-NSHDSACASA-N 0 0 257.330 0.819 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2cncc(C)c2)CC[C@@H]1O ZINC000257207160 190011157 /nfs/dbraw/zinc/01/11/57/190011157.db2.gz BGPIOBIVICLYFY-KBPBESRZSA-N 0 0 291.351 0.492 40 0 CCABRN Cc1nc2ccccn2c1CC(=O)N[C@H]1CCCNC1=O ZINC000257206746 190011559 /nfs/dbraw/zinc/01/15/59/190011559.db2.gz BETKPQIUNSONJC-NSHDSACASA-N 0 0 286.335 0.580 40 0 CCABRN Cc1nccc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1 ZINC000257208799 190012532 /nfs/dbraw/zinc/01/25/32/190012532.db2.gz BNQARMGYROZEPZ-ZDUSSCGKSA-N 0 0 285.307 0.789 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3cnco3)C2)c1 ZINC000257230268 190016170 /nfs/dbraw/zinc/01/61/70/190016170.db2.gz GBNINIYBSVLDJY-SNVBAGLBSA-N 0 0 296.352 0.976 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2nccc3ccccc32)CCO1 ZINC000257229148 190016461 /nfs/dbraw/zinc/01/64/61/190016461.db2.gz FWVNTXFXMPNRKE-MRXNPFEDSA-N 0 0 299.330 0.951 40 0 CCABRN Cc1nn(C)c(C)c1CC(=O)N1C[C@@H]2C[C@@H](O)C[C@@H]2C1 ZINC000257222927 190014784 /nfs/dbraw/zinc/01/47/84/190014784.db2.gz DVEGBUHKYZCIDD-ITGUQSILSA-N 0 0 277.368 0.809 40 0 CCABRN COc1ccc(CC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cc1 ZINC000257226390 190015266 /nfs/dbraw/zinc/01/52/66/190015266.db2.gz FKMKYRPPQCZKJQ-HOCLYGCPSA-N 0 0 291.347 0.990 40 0 CCABRN O[C@@H]1CCCOC12CCN(Cc1c[nH]cn1)CC2 ZINC000257235378 190017366 /nfs/dbraw/zinc/01/73/66/190017366.db2.gz GXOXKUMDCDGZSW-GFCCVEGCSA-N 0 0 251.330 0.916 40 0 CCABRN O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cscn1 ZINC000257267413 190023453 /nfs/dbraw/zinc/02/34/53/190023453.db2.gz MHEWJHVPVPYNMI-SZEHBUNVSA-N 0 0 256.327 0.537 40 0 CCABRN Cc1cn(C)c([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 ZINC000257258445 190021452 /nfs/dbraw/zinc/02/14/52/190021452.db2.gz KTWUEZDYZROZOV-GFCCVEGCSA-N 0 0 289.339 0.676 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCN1C(C)=O ZINC000257277082 190025829 /nfs/dbraw/zinc/02/58/29/190025829.db2.gz NWIVMZIINQYWRC-CQSZACIVSA-N 0 0 293.342 0.604 40 0 CCABRN COc1ncccc1C(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257311779 190031630 /nfs/dbraw/zinc/03/16/30/190031630.db2.gz UKYPGHFSGLIQBH-JHJVBQTASA-N 0 0 294.351 0.827 40 0 CCABRN O=C(COc1cccc(F)c1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257298049 190029381 /nfs/dbraw/zinc/02/93/81/190029381.db2.gz RJXFVRMORXBSPH-UMVBOHGHSA-N 0 0 297.326 0.985 40 0 CCABRN O=c1cc(C[C@H]2COCCN(c3cnccn3)C2)nc[nH]1 ZINC000257302555 190030132 /nfs/dbraw/zinc/03/01/32/190030132.db2.gz SDJCLIPHRQSPLB-LLVKDONJSA-N 0 0 287.323 0.668 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)Cc2c(C)noc2C)[C@H]1O ZINC000257309381 190030940 /nfs/dbraw/zinc/03/09/40/190030940.db2.gz UASAWEMSQONIEL-YRGRVCCFSA-N 0 0 282.340 0.879 40 0 CCABRN NC(=O)CN1CCC[C@@](O)(COc2ccc(F)cc2)C1 ZINC000257320141 190033707 /nfs/dbraw/zinc/03/37/07/190033707.db2.gz VVNUCHHKKSMDGZ-AWEZNQCLSA-N 0 0 282.315 0.517 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2cnc(C)cn2)[C@H]1O ZINC000257341796 190037052 /nfs/dbraw/zinc/03/70/52/190037052.db2.gz ZMAAZUDSEKDKQH-YUSALJHKSA-N 0 0 265.313 0.443 40 0 CCABRN Cn1c2ccc(C[NH2+]CCCC(=O)[O-])cc2n(C)c1=O ZINC000062717975 256720191 /nfs/dbraw/zinc/72/01/91/256720191.db2.gz VBNHJAKTRGZORI-UHFFFAOYSA-N 0 0 277.324 0.831 40 0 CCABRN CO[C@@H]1CO[C@]2(C1)CCCN(S(=O)(=O)N(C)C)C2 ZINC000096209371 256824460 /nfs/dbraw/zinc/82/44/60/256824460.db2.gz WWNOFYLYDDCSPC-QWRGUYRKSA-N 0 0 278.374 0.063 40 0 CCABRN O=C(NC1CC1)[C@@H]1C[C@@]12CCN(C(=O)c1ccno1)C2 ZINC000096227601 256828279 /nfs/dbraw/zinc/82/82/79/256828279.db2.gz OZYHXOLMPVICFU-IINYFYTJSA-N 0 0 275.308 0.805 40 0 CCABRN CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2[C@H](O)CO)O1 ZINC000004829161 388760160 /nfs/dbraw/zinc/76/01/60/388760160.db2.gz UISOMPJTKIBFPF-KATARQTJSA-N 0 0 262.302 0.011 40 0 CCABRN C[C@@H]1CCC[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O ZINC000005082350 388762488 /nfs/dbraw/zinc/76/24/88/388762488.db2.gz QBQZXZIYUPVIFD-JMLLCIOISA-N 0 0 269.341 0.587 40 0 CCABRN O=C([O-])COc1ccc(C[NH2+]CCOCCO)cc1 ZINC000010436410 388768065 /nfs/dbraw/zinc/76/80/65/388768065.db2.gz VVFATJXEQQTIBS-UHFFFAOYSA-N 0 0 269.297 0.249 40 0 CCABRN C[C@H](O)NC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000010372481 388768114 /nfs/dbraw/zinc/76/81/14/388768114.db2.gz BZITXBLFILGXMI-DTWKUNHWSA-N 0 0 264.281 0.200 40 0 CCABRN C[C@@H]1CCc2[nH]nc(C(=O)NCCN3CCCC3=O)c2C1 ZINC000012146896 388778457 /nfs/dbraw/zinc/77/84/57/388778457.db2.gz XQAOJURQENDLQN-SNVBAGLBSA-N 0 0 290.367 0.887 40 0 CCABRN O=C1[C@@H](CN2CCOCC2)CC[C@H]1CN1CCOCC1 ZINC000017300672 388790740 /nfs/dbraw/zinc/79/07/40/388790740.db2.gz FGJDJQZYWYTSJE-OKILXGFUSA-N 0 0 282.384 0.246 40 0 CCABRN CC(C)(C)OC(=O)NC1CCN(CC(N)=O)CC1 ZINC000030822989 388829418 /nfs/dbraw/zinc/82/94/18/388829418.db2.gz BGDBXWZLUWZLLU-UHFFFAOYSA-N 0 0 257.334 0.461 40 0 CCABRN CNC(=O)[C@]1(C)CN(c2ccc(C)nn2)CCO1 ZINC000072382127 388961556 /nfs/dbraw/zinc/96/15/56/388961556.db2.gz FXEGMTSTTCZLPS-LBPRGKRZSA-N 0 0 250.302 0.126 40 0 CCABRN O=C(NC1CCCC1)[C@H]1CN(c2ncccn2)CCO1 ZINC000072379299 388961741 /nfs/dbraw/zinc/96/17/41/388961741.db2.gz RHYBSBRGPZGWBG-GFCCVEGCSA-N 0 0 276.340 0.741 40 0 CCABRN Cc1nccc(N2CCC[C@@H](CCNS(C)(=O)=O)C2)n1 ZINC000072369086 388961839 /nfs/dbraw/zinc/96/18/39/388961839.db2.gz BDQOVNRQTXKNFR-LBPRGKRZSA-N 0 0 298.412 0.941 40 0 CCABRN COC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2cnccn2)O1 ZINC000096186613 389048343 /nfs/dbraw/zinc/04/83/43/389048343.db2.gz YCAABKFOIXORNU-WXHSDQCUSA-N 0 0 277.324 0.885 40 0 CCABRN O=C(N[C@H]1CCc2[nH]c(=O)ccc2C1)[C@H]1CCCO1 ZINC000096189611 389049263 /nfs/dbraw/zinc/04/92/63/389049263.db2.gz AWBWOEFUERBZBP-CMPLNLGQSA-N 0 0 262.309 0.527 40 0 CCABRN c1ncn(Cc2cn3c(n2)CN(C[C@H]2CCOC2)CC3)n1 ZINC000096197385 389050334 /nfs/dbraw/zinc/05/03/34/389050334.db2.gz FFSAHZVJZKGCEH-GFCCVEGCSA-N 0 0 288.355 0.375 40 0 CCABRN Cn1cc(CN2CCn3c(Cn4cccn4)cnc3C2)cn1 ZINC000096201090 389051154 /nfs/dbraw/zinc/05/11/54/389051154.db2.gz OTZJGEYLBQYACA-UHFFFAOYSA-N 0 0 297.366 0.877 40 0 CCABRN COCCN1C[C@@]2(CCCN(C(=O)c3ccco3)C2)C1=O ZINC000096203033 389051464 /nfs/dbraw/zinc/05/14/64/389051464.db2.gz OSKDDOBSYZFHPQ-HNNXBMFYSA-N 0 0 292.335 0.991 40 0 CCABRN CCS(=O)(=O)N1CCC2(CN(c3ccccn3)C2)C1 ZINC000096202675 389051530 /nfs/dbraw/zinc/05/15/30/389051530.db2.gz JQGCFCIZGSHMRB-UHFFFAOYSA-N 0 0 281.381 0.943 40 0 CCABRN NC(=O)N1CCOC[C@@]2(CCN(Cc3nccs3)C2)C1 ZINC000096202229 389051818 /nfs/dbraw/zinc/05/18/18/389051818.db2.gz KKQPVXVSLWIURF-CYBMUJFWSA-N 0 0 296.396 0.746 40 0 CCABRN Cn1cc(CN2CCC[C@@]3(CCN3S(C)(=O)=O)C2)cn1 ZINC000096239473 389055650 /nfs/dbraw/zinc/05/56/50/389055650.db2.gz XSPBOYJIIRCKSS-CYBMUJFWSA-N 0 0 298.412 0.420 40 0 CCABRN O=C([O-])C[N@@H+]1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1 ZINC000096245378 389056055 /nfs/dbraw/zinc/05/60/55/389056055.db2.gz VSEKTKIBCQOHHE-JQWIXIFHSA-N 0 0 260.293 0.666 40 0 CCABRN Cn1cc(N2C[C@@H]3CN(C(=O)c4ccc[nH]4)C[C@@H]3C2=O)cn1 ZINC000096245257 389056104 /nfs/dbraw/zinc/05/61/04/389056104.db2.gz KWJMUXYZHPCEDF-JQWIXIFHSA-N 0 0 299.334 0.483 40 0 CCABRN COCC(=O)N1C[C@@H]2C(=O)N(c3ccccc3)C[C@@H]2C1 ZINC000096245261 389056388 /nfs/dbraw/zinc/05/63/88/389056388.db2.gz ORHMVECBWCNADW-AAEUAGOBSA-N 0 0 274.320 0.754 40 0 CCABRN CCOCC(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096245044 389056468 /nfs/dbraw/zinc/05/64/68/389056468.db2.gz RRYUQZMTSQPWBU-RYUDHWBXSA-N 0 0 266.341 0.350 40 0 CCABRN CC(=O)N1CCO[C@@H]2CCN(c3cnccn3)CC[C@H]21 ZINC000096249505 389056637 /nfs/dbraw/zinc/05/66/37/389056637.db2.gz LTYYUTHMUHTPBL-CHWSQXEVSA-N 0 0 276.340 0.693 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@H]21 ZINC000096249510 389057217 /nfs/dbraw/zinc/05/72/17/389057217.db2.gz NGTBVCONFQYKHK-OLZOCXBDSA-N 0 0 292.339 0.262 40 0 CCABRN Cc1cccc([C@@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)c1 ZINC000096531733 389065289 /nfs/dbraw/zinc/06/52/89/389065289.db2.gz MUDQQPIXGUNKJC-OLZOCXBDSA-N 0 0 286.349 0.600 40 0 CCABRN CCOC(=O)[C@]1(N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)CC ZINC000218023463 389135630 /nfs/dbraw/zinc/13/56/30/389135630.db2.gz WHKGZJFZYKLEBO-OBJOEFQTSA-N 0 0 297.376 0.848 40 0 CCABRN COC(=O)[C@](C)(O)[C@@H]1C[C@@H](OC(C)C)OCC1=O ZINC000253377477 389267294 /nfs/dbraw/zinc/26/72/94/389267294.db2.gz XEXIPMYISVSJSK-HLUHBDAQSA-N 0 0 260.286 0.267 40 0 CCABRN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000252515876 389265134 /nfs/dbraw/zinc/26/51/34/389265134.db2.gz OGGTVMVRAZRNNO-NTZNESFSSA-N 0 0 299.348 0.235 40 0 CCABRN CC(=O)N1CCN(CC(=O)N(C)C)C[C@H]1c1ccccc1 ZINC000257326878 389269747 /nfs/dbraw/zinc/26/97/47/389269747.db2.gz WYYVDWFKSBBBSU-HNNXBMFYSA-N 0 0 289.379 0.980 40 0 CCABRN Cc1cc(CN2CC[C@H]3OCC(=O)N[C@H]3C2)no1 ZINC000257328434 389269764 /nfs/dbraw/zinc/26/97/64/389269764.db2.gz XFPSVGLNUUDYLN-WDEREUQCSA-N 0 0 251.286 0.072 40 0 CCABRN CC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OCC(C)C ZINC000409002086 389377047 /nfs/dbraw/zinc/37/70/47/389377047.db2.gz MAKQTBMKANQLRU-ZJUUUORDSA-N 0 0 287.360 0.527 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccsc2)C1=O ZINC000408548073 533501667 /nfs/dbraw/zinc/50/16/67/533501667.db2.gz CUGLDSYKCQMVTE-XBXARRHUSA-N 0 0 266.278 0.814 40 0 CCABRN CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N(C)[C@@H]1C ZINC000071255577 285856562 /nfs/dbraw/zinc/85/65/62/285856562.db2.gz LAYGCYSGPGGRFL-ZNSHCXBVSA-N 0 0 285.340 0.637 40 0 CCABRN Cc1ccc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@@H]3C2)nn1 ZINC000096042698 292139041 /nfs/dbraw/zinc/13/90/41/292139041.db2.gz WMMUKGIOVQHFAJ-YNEHKIRRSA-N 0 0 290.367 0.857 40 0 CCABRN CCn1nccc1CNC(=S)NCCCOC ZINC000002777892 169829134 /nfs/dbraw/zinc/82/91/34/169829134.db2.gz FMZFPVUJGWHFFN-UHFFFAOYSA-N 0 0 256.375 0.904 40 0 CCABRN CCOC(=O)C1=C(O)C[C@](C)(O)[C@@H](C(=O)OCC)C1 ZINC000004729806 170007212 /nfs/dbraw/zinc/00/72/12/170007212.db2.gz MFZCOZQVWJIXPD-RWEMILLDSA-N 0 0 272.297 0.459 40 0 CCABRN COCCCn1nnnc1SCC(=O)N1CCCC1 ZINC000004883409 170036353 /nfs/dbraw/zinc/03/63/53/170036353.db2.gz QAOLDMCNJJSITG-UHFFFAOYSA-N 0 0 285.373 0.424 40 0 CCABRN C[C@@H]1CCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)C1 ZINC000004975399 170047845 /nfs/dbraw/zinc/04/78/45/170047845.db2.gz FCIZKBAECIDXHW-MRVPVSSYSA-N 0 0 261.289 0.258 40 0 CCABRN CC(=O)NCCNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000006336594 170193520 /nfs/dbraw/zinc/19/35/20/170193520.db2.gz WCMFRPQAHCYFPD-HBNTYKKESA-N 0 0 255.387 0.775 40 0 CCABRN COC(=O)C(=N)NC[C@@H](C)NC(=O)c1ccccc1 ZINC000006442827 170201778 /nfs/dbraw/zinc/20/17/78/170201778.db2.gz SMGAYMBXOWASIR-SECBINFHSA-N 0 0 263.297 0.545 40 0 CCABRN CCNS(=O)(=O)c1cc(C(=O)NC)sc1C ZINC000006680024 170225875 /nfs/dbraw/zinc/22/58/75/170225875.db2.gz SYINPYBRDRSRBF-UHFFFAOYSA-N 0 0 262.356 0.714 40 0 CCABRN O=C(NC(CO)CO)c1cccc(C(F)(F)F)c1 ZINC000006862996 170250692 /nfs/dbraw/zinc/25/06/92/170250692.db2.gz YIKYKIINGJOLAI-UHFFFAOYSA-N 0 0 263.215 0.788 40 0 CCABRN Cn1c(=O)[nH]c(=O)c(N=O)c1NC(=O)c1ccccc1 ZINC000006925441 170255706 /nfs/dbraw/zinc/25/57/06/170255706.db2.gz GLCGRRLFVMIESW-UHFFFAOYSA-N 0 0 274.236 0.724 40 0 CCABRN COC[C@@H]1CCCN(C(=O)COCc2ccnn2C)C1 ZINC000284381424 196044350 /nfs/dbraw/zinc/04/43/50/196044350.db2.gz PIWAMLZPRHHAJT-GFCCVEGCSA-N 0 0 281.356 0.822 40 0 CCABRN C[C@@H](NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])c1ccccc1 ZINC000016737535 170710959 /nfs/dbraw/zinc/71/09/59/170710959.db2.gz QLNSYTMSXJSFRR-ZYHUDNBSSA-N 0 0 280.324 0.289 40 0 CCABRN COCCCN1Cn2c(=O)c3ccccc3c(=O)n2C1 ZINC000020096317 170995957 /nfs/dbraw/zinc/99/59/57/170995957.db2.gz IDMARZMYQNVAAG-UHFFFAOYSA-N 0 0 275.308 0.430 40 0 CCABRN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000020494525 171226920 /nfs/dbraw/zinc/22/69/20/171226920.db2.gz CONQTGWZMFNOQU-LLVKDONJSA-N 0 0 291.417 0.373 40 0 CCABRN COc1cccc(OC)c1NC(=O)CN1CCN(C)CC1 ZINC000022585578 171392431 /nfs/dbraw/zinc/39/24/31/171392431.db2.gz CGAYXHPCVSHJIU-UHFFFAOYSA-N 0 0 293.367 0.890 40 0 CCABRN Cc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1 ZINC000027973751 171541048 /nfs/dbraw/zinc/54/10/48/171541048.db2.gz FLHVABGNRJJWKZ-UHFFFAOYSA-N 0 0 285.369 0.672 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(O)cc3)[C@@H]2C1 ZINC000040167029 174198302 /nfs/dbraw/zinc/19/83/02/174198302.db2.gz PSUINRWRKASREM-VHSXEESVSA-N 0 0 284.362 0.252 40 0 CCABRN CC(C)(C)NC(=S)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040167504 174198983 /nfs/dbraw/zinc/19/89/83/174198983.db2.gz HIQSICZUODJJDS-QMMMGPOBSA-N 0 0 264.416 0.684 40 0 CCABRN COc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000040167043 174199192 /nfs/dbraw/zinc/19/91/92/174199192.db2.gz CWMFOUWECLJMSB-WDEREUQCSA-N 0 0 282.321 0.390 40 0 CCABRN C[C@@H](Oc1cccc(N)c1)C(=O)N1CCN(C)CC1 ZINC000041356680 174534533 /nfs/dbraw/zinc/53/45/33/174534533.db2.gz IJRBLQSIPYHWSX-LLVKDONJSA-N 0 0 263.341 0.810 40 0 CCABRN COC(=O)[C@@H]1CC(=O)N(c2cc(N)ccc2OC)C1 ZINC000045953016 175388843 /nfs/dbraw/zinc/38/88/43/175388843.db2.gz HTBNPCIQZQNHBB-MRVPVSSYSA-N 0 0 264.281 0.803 40 0 CCABRN CCC(=O)Nc1cccc(N2C[C@H](C(N)=O)CC2=O)c1 ZINC000045953885 175389000 /nfs/dbraw/zinc/38/90/00/175389000.db2.gz XBDQBYRXGFDQKJ-SECBINFHSA-N 0 0 275.308 0.873 40 0 CCABRN COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000045958154 175389568 /nfs/dbraw/zinc/38/95/68/175389568.db2.gz AXRKITBZMOZFBS-VIFPVBQESA-N 0 0 277.276 0.984 40 0 CCABRN O=Cc1ccccc1OCC(=O)N1CCC(O)CC1 ZINC000072226306 176343371 /nfs/dbraw/zinc/34/33/71/176343371.db2.gz CKRNTLWRBUJVTA-UHFFFAOYSA-N 0 0 263.293 0.861 40 0 CCABRN CC(=O)NC1(c2ccccc2)CCN(CC(N)=O)CC1 ZINC000072344664 176373274 /nfs/dbraw/zinc/37/32/74/176373274.db2.gz WTHAQPSPKBVTTP-UHFFFAOYSA-N 0 0 275.352 0.599 40 0 CCABRN C[C@]1(C(N)=O)CCCN(C(=O)c2cscn2)C1 ZINC000072355258 176374838 /nfs/dbraw/zinc/37/48/38/176374838.db2.gz MOCYNCODFDITJI-NSHDSACASA-N 0 0 253.327 0.871 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072355264 176374888 /nfs/dbraw/zinc/37/48/88/176374888.db2.gz GKYBFLYHYAYGSU-AWEZNQCLSA-N 0 0 278.356 0.751 40 0 CCABRN Cc1nccc(N2CCC[C@H]2CCNS(C)(=O)=O)n1 ZINC000072369094 176383749 /nfs/dbraw/zinc/38/37/49/176383749.db2.gz MOWPDVPLQFYONY-NSHDSACASA-N 0 0 284.385 0.693 40 0 CCABRN Cc1nn(C)cc1CN1CCc2c(=O)[nH]c(C)nc2C1 ZINC000072373677 176385273 /nfs/dbraw/zinc/38/52/73/176385273.db2.gz XHKWZGKNQZIVKQ-UHFFFAOYSA-N 0 0 273.340 0.679 40 0 CCABRN OCCc1cc([C@@H]2CCN(c3ncccn3)C2)n[nH]1 ZINC000072380851 176387018 /nfs/dbraw/zinc/38/70/18/176387018.db2.gz PXTYNFCFZNUDDM-SNVBAGLBSA-N 0 0 259.313 0.728 40 0 CCABRN Cc1cccnc1C(=O)N1CCO[C@](C)(C(N)=O)C1 ZINC000072379922 176387223 /nfs/dbraw/zinc/38/72/23/176387223.db2.gz AFOISIABZPWMDS-ZDUSSCGKSA-N 0 0 263.297 0.106 40 0 CCABRN CC(=O)N1CCC[C@@H]1c1nccnc1CCC(N)=O ZINC000072382838 176388473 /nfs/dbraw/zinc/38/84/73/176388473.db2.gz ZKPDLJWPNMCKAR-LLVKDONJSA-N 0 0 262.313 0.578 40 0 CCABRN COCCn1cnnc1C1CN(c2ncccn2)C1 ZINC000072385409 176389843 /nfs/dbraw/zinc/38/98/43/176389843.db2.gz XTOBTDOGAPJXMM-UHFFFAOYSA-N 0 0 260.301 0.318 40 0 CCABRN O=S(=O)(c1cccnc1)N1CC[C@H](c2cc[nH]n2)C1 ZINC000072386076 176390887 /nfs/dbraw/zinc/39/08/87/176390887.db2.gz QTGZEIGVWZJRQK-JTQLQIEISA-N 0 0 278.337 0.983 40 0 CCABRN Cc1nc2n(n1)CCN(C(=O)c1cnn3cccnc13)C2 ZINC000072397756 176395463 /nfs/dbraw/zinc/39/54/63/176395463.db2.gz HVLGKCJQNRXYTG-UHFFFAOYSA-N 0 0 283.295 0.285 40 0 CCABRN COc1ccc(CN2CCN3C(=O)NC[C@H]3C2)cn1 ZINC000077266454 177247007 /nfs/dbraw/zinc/24/70/07/177247007.db2.gz HUBBRTDHELVSEU-NSHDSACASA-N 0 0 262.313 0.300 40 0 biogenic,in-vitro CCABRN CCOc1ccccc1OC[C@H]1CNC(=O)CO1 ZINC000077312150 177251421 /nfs/dbraw/zinc/25/14/21/177251421.db2.gz SLTGTEZJMITYRS-SNVBAGLBSA-N 0 0 251.282 0.979 40 0 in-vitro CCABRN CC(C)NS(=O)(=O)c1ccc(CCC(N)=O)cc1 ZINC000409198387 261147983 /nfs/dbraw/zinc/14/79/83/261147983.db2.gz FJUCSHGPQGXULL-UHFFFAOYSA-N 0 0 270.354 0.791 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)COC ZINC000218088233 276506679 /nfs/dbraw/zinc/50/66/79/276506679.db2.gz UXERZTVVPOBAJZ-MCIONIFRSA-N 0 0 299.392 0.940 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@@]2(CO1)CCCN(c1ncccn1)C2 ZINC000096224836 276747212 /nfs/dbraw/zinc/74/72/12/276747212.db2.gz GDSCWOCXRYVQCD-WFASDCNBSA-N 0 0 290.367 0.940 40 0 CCABRN CN1C(=O)N/C(=C/c2ccc3c(c2)OCCO3)C1=O ZINC000409190986 277016001 /nfs/dbraw/zinc/01/60/01/277016001.db2.gz XQLFVOFVVKQNBK-RMKNXTFCSA-N 0 0 260.249 0.980 40 0 CCABRN COC(=O)CC[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@@H]1O ZINC000015262975 277058805 /nfs/dbraw/zinc/05/88/05/277058805.db2.gz RUDVTXZKYPJLFH-AHLTXXRQSA-N 0 0 266.293 0.802 40 0 biogenic,in-vitro CCABRN CC(=O)N1C[C@@H]2CN(C3COC3)CCN2C(C)(C)C1 ZINC000253401483 278071553 /nfs/dbraw/zinc/07/15/53/278071553.db2.gz NAJUDENWGAVZQN-LBPRGKRZSA-N 0 0 267.373 0.012 40 0 biogenic,in-vitro CCABRN C[C@@]1(C(N)=O)CN(C(=O)CCc2ccc(F)cc2)CCO1 ZINC000072378276 278121235 /nfs/dbraw/zinc/12/12/35/278121235.db2.gz ZBIVJYHJIXJQRP-HNNXBMFYSA-N 0 0 294.326 0.861 40 0 CCABRN CC(=O)S[C@@H]1C(=O)N(C)[C@H](SC(C)=O)C(=O)N1C ZINC000001563031 278223187 /nfs/dbraw/zinc/22/31/87/278223187.db2.gz ZHCFJFXVWQEUHL-NXEZZACHSA-N 0 0 290.366 0.128 40 0 CCABRN CCN1C(=O)N(CC)C2(CC(C(=O)OC)C2)C1=O ZINC000217724292 279249627 /nfs/dbraw/zinc/24/96/27/279249627.db2.gz KMUMLSKOKKVNPP-UHFFFAOYSA-N 0 0 254.286 0.612 40 0 CCABRN CCN1C(C)=N[C@@]2(CC[C@@H]3CN(C(=O)NC)C[C@@H]32)C1=O ZINC000096087542 279254343 /nfs/dbraw/zinc/25/43/43/279254343.db2.gz DERXKUWFPDDPMH-UHIISALHSA-N 0 0 278.356 0.687 40 0 CCABRN Cn1c2[nH]c([C@@H]3CC=CCC3)nc2c(=O)n(C)c1=O ZINC000017420233 279322628 /nfs/dbraw/zinc/32/26/28/279322628.db2.gz VUVQIGQQUJUTRY-MRVPVSSYSA-N 0 0 260.297 0.784 40 0 CCABRN CCO[C@H]1COC2(C1)CCN(C(=O)COC)CC2 ZINC000096048120 279906566 /nfs/dbraw/zinc/90/65/66/279906566.db2.gz QQRDQBQXRLNALR-LLVKDONJSA-N 0 0 257.330 0.819 40 0 CCABRN OC[C@@H]1O[C@@H](n2c3ccccc3[nH]c2=S)[C@H](O)[C@@H]1O ZINC000004823947 280413490 /nfs/dbraw/zinc/41/34/90/280413490.db2.gz OXGXCRSYEUEDAE-LNFKQOIKSA-N 0 0 282.321 0.310 40 0 CCABRN Ic1cncnc1N1CCOCC1 ZINC000083813802 294780002 /nfs/dbraw/zinc/78/00/02/294780002.db2.gz RXDLVSHQQDLYQX-UHFFFAOYSA-N 0 0 291.092 0.918 40 0 CCABRN [NH3+][C@@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)[O-] ZINC000504573922 295295504 /nfs/dbraw/zinc/29/55/04/295295504.db2.gz BSPIELMLGWFUPR-LBPRGKRZSA-N 0 0 272.304 0.902 40 0 CCABRN Nc1ccc(S(N)(=O)=O)c(Br)c1 ZINC000037053062 295355348 /nfs/dbraw/zinc/35/53/48/295355348.db2.gz VNBOJTSKUIJYAW-UHFFFAOYSA-N 0 0 251.105 0.679 40 0 CCABRN C[C@]12NC(=S)N[C@H](c3ccccc3O1)[C@H]2C(N)=O ZINC000071785099 300876128 /nfs/dbraw/zinc/87/61/28/300876128.db2.gz LLGXLATYNRJHFH-SBMIAAHKSA-N 0 0 263.322 0.416 40 0 CCABRN COc1ccc(/C=C/C(=O)NCCO)c(OC)c1 ZINC000062714788 523390931 /nfs/dbraw/zinc/39/09/31/523390931.db2.gz VVGAEYARJOZVIR-GQCTYLIASA-N 0 0 251.282 0.826 40 0 CCABRN Cc1cc(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)no1 ZINC000575422701 545102329 /nfs/dbraw/zinc/10/23/29/545102329.db2.gz BVKMKHLQPMZUIC-SNVBAGLBSA-N 0 0 289.382 0.847 40 0 CCABRN O=C1[C@H]2C(O)[C@H]3C(=O)[C@H]4[C@@H]5C6C7[C@@H](C=C[C@@H]74)[C@@H]1[C@@H]6[C@H]2[C@@H]53 ZINC000104291412 534847025 /nfs/dbraw/zinc/84/70/25/534847025.db2.gz BUXVXPFIGQLURW-RBMUKOFNSA-N 0 0 268.312 0.531 40 0 CCABRN CCN(Cc1ncccn1)[C@H](C)CS(C)(=O)=O ZINC000192023768 535392729 /nfs/dbraw/zinc/39/27/29/535392729.db2.gz ZNRAFAXFFGVNKH-SNVBAGLBSA-N 0 0 257.359 0.732 40 0 CCABRN CC(C)n1nc(N)cc1C(=O)NCCN1CCOCC1 ZINC000685936563 567104018 /nfs/dbraw/zinc/10/40/18/567104018.db2.gz GVRKGOPJYVGCCS-UHFFFAOYSA-N 0 0 281.360 0.108 40 0 CCABRN COCCNC(=O)c1nn(CC(F)(F)F)cc1N ZINC000685936373 567104160 /nfs/dbraw/zinc/10/41/60/567104160.db2.gz UFEUIXSSBYNRKU-UHFFFAOYSA-N 0 0 266.223 0.404 40 0 CCABRN CCC(=O)N(CCCCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000217346836 567934155 /nfs/dbraw/zinc/93/41/55/567934155.db2.gz DDUQAOSSVXEZHQ-LLVKDONJSA-N 0 0 277.386 0.575 40 0 CCABRN C[C@@H](NC(=O)OC(C)(C)C)C1([NH2+]CC(=O)[O-])COC1 ZINC000306145858 581280196 /nfs/dbraw/zinc/28/01/96/581280196.db2.gz SUWFPZLYURMXME-MRVPVSSYSA-N 0 0 274.317 0.343 40 0 CCABRN COC(=O)[C@@H](N)CCCNC(N)=NC(=O)OC(C)(C)C ZINC000228981111 581720226 /nfs/dbraw/zinc/72/02/26/581720226.db2.gz KNKDKUUWEISYNG-QMMMGPOBSA-N 0 0 288.348 0.316 40 0 CCABRN Nc1nc2c(ccn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(Cl)n1 ZINC000169748262 623092026 /nfs/dbraw/zinc/09/20/26/623092026.db2.gz BZICGWWJWKJNCN-RNJXMRFFSA-N 0 0 284.703 0.308 40 0 CCABRN Cn1cnnc1SCc1cc(=O)[nH]c(=S)[nH]1 ZINC000016989504 230371604 /nfs/dbraw/zinc/37/16/04/230371604.db2.gz LTOYWFADSLWJCO-UHFFFAOYSA-N 0 0 255.328 0.892 40 0 CCABRN CC(=O)CC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CC(C)=O ZINC000095863291 185030263 /nfs/dbraw/zinc/03/02/63/185030263.db2.gz HDTJSSDBVGFAIH-VXGBXAGGSA-N 0 0 282.340 0.488 40 0 CCABRN CC(=O)N1CCOC[C@@]2(CN(Cc3ccco3)CCO2)C1 ZINC000096049898 185074133 /nfs/dbraw/zinc/07/41/33/185074133.db2.gz RLCGHANLUCWPEI-OAHLLOKOSA-N 0 0 294.351 0.729 40 0 CCABRN CCN(C)c1ncnc2c1CCN(S(=O)(=O)CC)CC2 ZINC000096058815 185078883 /nfs/dbraw/zinc/07/88/83/185078883.db2.gz ZCMKIVWCWHRQOL-UHFFFAOYSA-N 0 0 298.412 0.683 40 0 CCABRN CCS(=O)(=O)N1CCc2c(COC)cncc2C1 ZINC000096059274 185079461 /nfs/dbraw/zinc/07/94/61/185079461.db2.gz LTAHZNJVFHOZHB-UHFFFAOYSA-N 0 0 270.354 0.936 40 0 CCABRN Cn1ccnc1CN1C[C@@H]2[C@H](C1)OCCN2CC1CC1 ZINC000096081688 185090483 /nfs/dbraw/zinc/09/04/83/185090483.db2.gz MXEWFJYTCIYSGT-KGLIPLIRSA-N 0 0 276.384 0.715 40 0 CCABRN CC(C)CC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1 ZINC000096145580 185106756 /nfs/dbraw/zinc/10/67/56/185106756.db2.gz OYSZCBATVZEFRE-VXGBXAGGSA-N 0 0 288.413 0.915 40 0 CCABRN COCC(=O)N[C@H](C(=O)/N=c1/sccn1C)C(C)C ZINC000102734225 349683306 /nfs/dbraw/zinc/68/33/06/349683306.db2.gz PLNCJJWBVMWDTM-OKQWNRDOSA-N 0 0 285.369 0.301 40 0 CCABRN N=C1SCC(=O)N1CCN1C(=N)SCC1=O ZINC000104085616 349707517 /nfs/dbraw/zinc/70/75/17/349707517.db2.gz UAWVUERZHKTHCV-UHFFFAOYSA-N 0 0 258.328 0.007 40 0 CCABRN C[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113958162 349820392 /nfs/dbraw/zinc/82/03/92/349820392.db2.gz ZALFXSSRTSZGNL-LURJTMIESA-N 0 0 278.280 0.605 40 0 CCABRN CC(=O)Nc1nnc([C@@H](O)[C@@H](O)c2ccc(N)cc2)s1 ZINC000085399083 179051084 /nfs/dbraw/zinc/05/10/84/179051084.db2.gz FIXNXBLTNZDBDY-UWVGGRQHSA-N 0 0 294.336 0.846 40 0 CCABRN COc1ccccc1OCC(=O)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468910 179074187 /nfs/dbraw/zinc/07/41/87/179074187.db2.gz VAROYCQZDRZOCD-QJPTWQEYSA-N 0 0 295.335 0.322 40 0 CCABRN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1F ZINC000000024879 347936165 /nfs/dbraw/zinc/93/61/65/347936165.db2.gz KBEMFSMODRNJHE-KORWRZNCSA-N 0 0 253.237 0.026 40 0 CCABRN O=c1n(-c2ccccc2)c(=O)n2n1C1[C@@H]3C4C5[C@H]([C@H]51)C2[C@@H]43 ZINC000001557284 347956036 /nfs/dbraw/zinc/95/60/36/347956036.db2.gz FOVABRXCXSLHGN-JIDUAVQJSA-N 0 0 279.299 0.648 40 0 CCABRN Cn1c(N)c(C(=O)Cc2ccccc2)c(=O)n(C)c1=O ZINC000001563205 347956289 /nfs/dbraw/zinc/95/62/89/347956289.db2.gz ALTBIISFBIOZOD-UHFFFAOYSA-N 0 0 273.292 0.092 40 0 CCABRN CCSC(SCC)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](C)O ZINC000001577101 347957095 /nfs/dbraw/zinc/95/70/95/347957095.db2.gz MKFOCLXLRFQETN-XAVMHZPKSA-N 0 0 270.416 0.282 40 0 CCABRN C=CC(=O)OCC(COC(=O)C=C)OC(=O)C=C ZINC000001608923 347957852 /nfs/dbraw/zinc/95/78/52/347957852.db2.gz PUGOMSLRUSTQGV-UHFFFAOYSA-N 0 0 254.238 0.543 40 0 CCABRN O=C(/C=C/c1ccccc1Cl)NC[C@H](O)CO ZINC000001601527 347957936 /nfs/dbraw/zinc/95/79/36/347957936.db2.gz NCXSZZDMNXWCGL-PORFMDCZSA-N 0 0 255.701 0.823 40 0 CCABRN CCOCC(=O)N[C@H]1Cc2cc(OC)c(OC)cc2[C@H]1O ZINC000001607468 347958075 /nfs/dbraw/zinc/95/80/75/347958075.db2.gz LRMZJOUPYPTLOT-XHDPSFHLSA-N 0 0 295.335 0.815 40 0 CCABRN NC(=O)NCCC[C@@H]1NC(=S)N(c2ccccc2)C1=O ZINC000001621704 347958898 /nfs/dbraw/zinc/95/88/98/347958898.db2.gz MKWGPICYDWTDGS-JTQLQIEISA-N 0 0 292.364 0.725 40 0 CCABRN CC(C)COc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001652969 347959015 /nfs/dbraw/zinc/95/90/15/347959015.db2.gz AECKNGLDPIWXEE-UHFFFAOYSA-N 0 0 266.301 0.006 40 0 CCABRN O=c1[nH]c(=O)n([C@H]2CCOC2)cc1Br ZINC000001704103 347960492 /nfs/dbraw/zinc/96/04/92/347960492.db2.gz DOMUCMNWSIUBDN-YFKPBYRVSA-N 0 0 261.075 0.261 40 0 CCABRN Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](C)O)c1 ZINC000003072929 347976878 /nfs/dbraw/zinc/97/68/78/347976878.db2.gz RVPMKPBORXXRGX-JTQLQIEISA-N 0 0 250.298 0.739 40 0 CCABRN COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 ZINC000003070355 347976887 /nfs/dbraw/zinc/97/68/87/347976887.db2.gz ZACCMBDKBQLRAM-SECBINFHSA-N 0 0 257.311 0.835 40 0 CCABRN CC(C)(C)NS(=O)(=O)c1ccc(OCC(N)=O)cc1 ZINC000006322473 348004269 /nfs/dbraw/zinc/00/42/69/348004269.db2.gz HTZODYFFHOSWMQ-UHFFFAOYSA-N 0 0 286.353 0.628 40 0 CCABRN COC(=O)CN1C(=O)C(=Cc2ccco2)NC1=S ZINC000008092032 348010616 /nfs/dbraw/zinc/01/06/16/348010616.db2.gz PMCJCOJSEMOVFD-YVMONPNESA-N 0 0 266.278 0.510 40 0 CCABRN CC(=O)N1Cc2cn(C)nc2[C@H](C(=O)NC(C)C)C1 ZINC000019701452 348067401 /nfs/dbraw/zinc/06/74/01/348067401.db2.gz GLRMEOSSXYGSJN-LLVKDONJSA-N 0 0 264.329 0.390 40 0 CCABRN Cc1cc(C)cc(N(CC(N)=O)S(C)(=O)=O)c1 ZINC000019947093 348074920 /nfs/dbraw/zinc/07/49/20/348074920.db2.gz SNLUYMMUSAZNLQ-UHFFFAOYSA-N 0 0 256.327 0.555 40 0 CCABRN CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000013995566 348031323 /nfs/dbraw/zinc/03/13/23/348031323.db2.gz ACMDGSPYWCWTNH-ZETCQYMHSA-N 0 0 270.310 0.704 40 0 CCABRN O[C@H]([C@H](O)n1nnc2ccccc21)n1nnc2ccccc21 ZINC000015767484 348042811 /nfs/dbraw/zinc/04/28/11/348042811.db2.gz RIJLAJHVQMRHMN-OKILXGFUSA-N 0 0 296.290 0.858 40 0 CCABRN C[C@H](O)CNC(=O)CSc1nc2ccccc2[nH]c1=O ZINC000016576426 348047841 /nfs/dbraw/zinc/04/78/41/348047841.db2.gz CQTJSBMJHJOJQC-QMMMGPOBSA-N 0 0 293.348 0.512 40 0 CCABRN OCCN1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000019364827 348060089 /nfs/dbraw/zinc/06/00/89/348060089.db2.gz HIISXUTWLOGXFH-AWEZNQCLSA-N 0 0 298.358 0.175 40 0 CCABRN O=C(Cn1cncn1)NC[C@@H]1Cc2ccccc2O1 ZINC000019375161 348060781 /nfs/dbraw/zinc/06/07/81/348060781.db2.gz DXJQQFNZWPHWNK-NSHDSACASA-N 0 0 258.281 0.398 40 0 CCABRN O[C@@H]1CO[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1O ZINC000022049083 348080597 /nfs/dbraw/zinc/08/05/97/348080597.db2.gz KRNWQNYQBBRLMC-UJPOAAIJSA-N 0 0 252.266 0.221 40 0 CCABRN CS(=O)(=O)c1ccc(C(=O)[O-])cc1N1CC[NH2+]CC1 ZINC000042684464 348288890 /nfs/dbraw/zinc/28/88/90/348288890.db2.gz BHWXOFNMHIDFDN-UHFFFAOYSA-N 0 0 284.337 0.198 40 0 CCABRN CCc1nnc(NC(=O)N[C@H]2CCS(=O)(=O)C2)s1 ZINC000048473783 348411045 /nfs/dbraw/zinc/41/10/45/348411045.db2.gz PHZVLBLXZUUUSY-LURJTMIESA-N 0 0 290.370 0.409 40 0 CCABRN COc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCN(C)CC2)cc1 ZINC000057575209 348612454 /nfs/dbraw/zinc/61/24/54/348612454.db2.gz CJBWIBRCNGTEQL-AWEZNQCLSA-N 0 0 278.352 0.938 40 0 CCABRN O=C1CN(Cc2nc(-c3cccnc3Cl)no2)CCN1 ZINC000057605224 348612540 /nfs/dbraw/zinc/61/25/40/348612540.db2.gz GCIYOTGRSOXTTM-UHFFFAOYSA-N 0 0 293.714 0.717 40 0 CCABRN Cc1ccc(N2C[C@@H](C(=O)NCCCO)CC2=O)cc1 ZINC000059417678 348638022 /nfs/dbraw/zinc/63/80/22/348638022.db2.gz ADSIKWNOBOKJGJ-LBPRGKRZSA-N 0 0 276.336 0.847 40 0 CCABRN O=C(C1CC1)N1C[C@@H]2[C@H](C1)OCC(=O)N2CC1CC1 ZINC000067897468 348789193 /nfs/dbraw/zinc/78/91/93/348789193.db2.gz VCNYTIYHDPFXMX-NEPJUHHUSA-N 0 0 264.325 0.245 40 0 biogenic,in-vitro CCABRN COCc1cc(CC2(NCc3ncc[nH]3)COC2)no1 ZINC000067897998 348789408 /nfs/dbraw/zinc/78/94/08/348789408.db2.gz JJZOIKULDFCZDV-UHFFFAOYSA-N 0 0 278.312 0.645 40 0 biogenic,in-vitro CCABRN COCC(=O)N[C@H]1C[C@@H](Cc2cc(CCO)on2)C1(C)C ZINC000067889735 348789657 /nfs/dbraw/zinc/78/96/57/348789657.db2.gz WAVDCZDIJSPJDU-MFKMUULPSA-N 0 0 296.367 0.929 40 0 biogenic,in-vitro CCABRN O[C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 ZINC000072397376 348922648 /nfs/dbraw/zinc/92/26/48/348922648.db2.gz XOFPTOIYRRFOQY-ZDUSSCGKSA-N 0 0 278.356 0.270 40 0 CCABRN CC(C)(C)OC(=O)N1CCC2(CC(=O)N[C@H]2CO)CC1 ZINC000091303380 180129877 /nfs/dbraw/zinc/12/98/77/180129877.db2.gz TUBBTHBVNCACNB-JTQLQIEISA-N 0 0 284.356 0.885 40 0 CCABRN O=S1(=O)NCC2(OCCO2)c2cc(Cl)sc21 ZINC000148721943 350475174 /nfs/dbraw/zinc/47/51/74/350475174.db2.gz GABQIEPVQDUMHV-UHFFFAOYSA-N 0 0 281.742 0.893 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108527258 186220563 /nfs/dbraw/zinc/22/05/63/186220563.db2.gz VFQSSQISXHZSIX-YLXHPXFOSA-N 0 0 286.397 0.573 40 0 CCABRN C[C@H](c1nnnn1C)S(=O)(=O)c1cccc(F)c1 ZINC000188939984 351640794 /nfs/dbraw/zinc/64/07/94/351640794.db2.gz AHKUYSKOXHYHFM-SSDOTTSWSA-N 0 0 270.289 0.884 40 0 CCABRN COc1cc(C)n(CCNC(=O)c2cccnc2)c(=O)c1 ZINC000225613951 352010015 /nfs/dbraw/zinc/01/00/15/352010015.db2.gz ZRXNRDLVLNPBMD-UHFFFAOYSA-N 0 0 287.319 0.990 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218087236 351954519 /nfs/dbraw/zinc/95/45/19/351954519.db2.gz OLBFCRMJUGVDBM-WZRBSPASSA-N 0 0 299.348 0.378 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218628699 351960875 /nfs/dbraw/zinc/96/08/75/351960875.db2.gz FWZNBPRMJSJVHU-NHCYSSNCSA-N 0 0 287.312 0.508 40 0 CCABRN CC(C)C(=O)Nc1cnc(N2CCN(C)CC2)nc1 ZINC000224250598 351996991 /nfs/dbraw/zinc/99/69/91/351996991.db2.gz AZHJKCXQXJVSAT-UHFFFAOYSA-N 0 0 263.345 0.823 40 0 CCABRN C[C@H](Oc1cccc(N)c1)C(=O)N1CC[NH2+][C@@H](C)C1 ZINC000225400152 352003454 /nfs/dbraw/zinc/00/34/54/352003454.db2.gz BTDODDJIHSVXHF-QWRGUYRKSA-N 0 0 263.341 0.856 40 0 CCABRN C[C@H](NC(=O)CN(C)S(=O)(=O)N(C)C)c1ccccc1 ZINC000225961845 352018570 /nfs/dbraw/zinc/01/85/70/352018570.db2.gz DSYIQIHCSIBPPW-NSHDSACASA-N 0 0 299.396 0.602 40 0 CCABRN COCCNC(=O)c1cnc(N2CCCCC2)nc1 ZINC000244304253 352310007 /nfs/dbraw/zinc/31/00/07/352310007.db2.gz WZOIMZZDVZFOMZ-UHFFFAOYSA-N 0 0 264.329 0.843 40 0 CCABRN CS(=O)(=O)N1CC2(C1)OCC[C@@H]2COc1ccccn1 ZINC000247486688 352417514 /nfs/dbraw/zinc/41/75/14/352417514.db2.gz ACGRMWNADOLKHD-LLVKDONJSA-N 0 0 298.364 0.511 40 0 CCABRN CCO[C@H]1CCOC2(CN(C(=O)c3cnn(C)c3)C2)C1 ZINC000248097220 352430818 /nfs/dbraw/zinc/43/08/18/352430818.db2.gz DCHKEGBHRUSSMR-LBPRGKRZSA-N 0 0 279.340 0.830 40 0 CCABRN CC[C@H](C(=O)N=c1nc[nH]n1C(C)(C)C)N1CCCC1=O ZINC000330444255 354361292 /nfs/dbraw/zinc/36/12/92/354361292.db2.gz WPBCVFMUXUDBQS-SNVBAGLBSA-N 0 0 293.371 0.795 40 0 CCABRN CN1CCO[C@H]2CCN(C(=O)C3CC=CC3)C[C@@H]21 ZINC000108534201 283025549 /nfs/dbraw/zinc/02/55/49/283025549.db2.gz GYWFSGWLSZMRIJ-STQMWFEESA-N 0 0 250.342 0.884 40 0 CCABRN CCc1ncc(S(=O)(=O)N2C[C@@H](O)[C@H](OC)C2)s1 ZINC000332691219 354721943 /nfs/dbraw/zinc/72/19/43/354721943.db2.gz VOGMEKRCYPPYJT-HTQZYQBOSA-N 0 0 292.382 0.086 40 0 CCABRN COC(=O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000169668257 291085787 /nfs/dbraw/zinc/08/57/87/291085787.db2.gz ZKPHYUDUHAIMCK-WDEREUQCSA-N 0 0 262.309 0.440 40 0 CCABRN CCNc1cc(-c2cccnc2)nc(N[C@H](C)CO)n1 ZINC000328972216 202136286 /nfs/dbraw/zinc/13/62/86/202136286.db2.gz DVOYOYGVYNYPAY-SNVBAGLBSA-N 0 0 273.340 0.607 40 0 CCABRN O=C(NC1CC1)[C@H]1CN(C(=O)C2CCC2)Cc2ccnn21 ZINC000575406289 359043719 /nfs/dbraw/zinc/04/37/19/359043719.db2.gz WNXWPYZGXSTQFK-CYBMUJFWSA-N 0 0 288.351 0.845 40 0 CCABRN COCCc1cnc2n1CCN(CC(=O)N(C)C)[C@H]2C ZINC000585096932 359247869 /nfs/dbraw/zinc/24/78/69/359247869.db2.gz CSRFNELAUDHZNZ-NSHDSACASA-N 0 0 280.372 0.537 40 0 CCABRN COc1ncnc2c1CCN(C(=O)[C@H]1[C@@H]3COC[C@@H]31)CC2 ZINC000585110494 359249221 /nfs/dbraw/zinc/24/92/21/359249221.db2.gz LPFQECKNXMMJAD-PJXYFTJBSA-N 0 0 289.335 0.305 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ncoc1C ZINC000585278136 359259532 /nfs/dbraw/zinc/25/95/32/359259532.db2.gz QWDKQPQTLXGLNT-CQSZACIVSA-N 0 0 295.339 0.740 40 0 CCABRN COCCN1CC[C@@H]2CN(C(=O)C3CC(F)C3)C[C@H]2C1=O ZINC000585107832 359249632 /nfs/dbraw/zinc/24/96/32/359249632.db2.gz KEVOMDAYUUUBIM-IKWCTNDRSA-N 0 0 298.358 0.688 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)c1ncn(C)n1)CC2 ZINC000585110528 359250062 /nfs/dbraw/zinc/25/00/62/359250062.db2.gz FQUXGDWVBGJBGM-UHFFFAOYSA-N 0 0 272.312 0.155 40 0 CCABRN CNC(=O)C[C@H]1CN(Cc2ccccn2)Cc2ccnn21 ZINC000585113086 359250451 /nfs/dbraw/zinc/25/04/51/359250451.db2.gz ZHBVDQFJPRUICT-AWEZNQCLSA-N 0 0 285.351 0.971 40 0 CCABRN CNC(=O)C[C@@]1(COC)CN(c2cc(C)ncn2)CCO1 ZINC000585277762 359259617 /nfs/dbraw/zinc/25/96/17/359259617.db2.gz XSTNXHGYBGIXEZ-AWEZNQCLSA-N 0 0 294.355 0.143 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)Cn2cccn2)n1 ZINC000585181451 359255197 /nfs/dbraw/zinc/25/51/97/359255197.db2.gz HFAIGOOOSXBVKZ-NSHDSACASA-N 0 0 275.312 0.515 40 0 CCABRN COc1ccc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)cc1F ZINC000585285500 359260318 /nfs/dbraw/zinc/26/03/18/359260318.db2.gz DYOUYRJQKMLMST-WZRBSPASSA-N 0 0 299.298 0.027 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnn(C)c2C)[C@@H]1OC ZINC000585287673 359260678 /nfs/dbraw/zinc/26/06/78/359260678.db2.gz AFEALNYKEZMOEO-UPJWGTAASA-N 0 0 297.355 0.229 40 0 CCABRN CCN(C(=O)/C=C/c1cccnc1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585286070 359260946 /nfs/dbraw/zinc/26/09/46/359260946.db2.gz ITTNJDZBDBUHMJ-XTDZIZDXSA-N 0 0 292.335 0.064 40 0 CCABRN Cc1nc(/C=C/C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cs1 ZINC000585289846 359261565 /nfs/dbraw/zinc/26/15/65/359261565.db2.gz KWVBFWPWXBINOP-BYNAWZOMSA-N 0 0 282.365 0.855 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)Cc2cc(C)on2)[C@@H]1OC ZINC000585291179 359262260 /nfs/dbraw/zinc/26/22/60/359262260.db2.gz MTYMDIVLHFPWPB-UPJWGTAASA-N 0 0 270.329 0.844 40 0 CCABRN Cc1nn(C)c(C)c1/C=C/C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000585290479 359262356 /nfs/dbraw/zinc/26/23/56/359262356.db2.gz WUKPYSBGRDJYPN-AZTXLIBOSA-N 0 0 293.367 0.441 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)/C=C/c2ccnn2C)[C@H]1O ZINC000585288826 359262362 /nfs/dbraw/zinc/26/23/62/359262362.db2.gz ATRHXQFKDGCBRI-SZXPGBEWSA-N 0 0 265.313 0.088 40 0 CCABRN CC[N@@H+]1CCC[C@@H](CNS(=O)(=O)C[C@@H]2CCOC2)C1 ZINC000329306627 202273952 /nfs/dbraw/zinc/27/39/52/202273952.db2.gz XZKVYRLRMMSKIF-QWHCGFSZSA-N 0 0 290.429 0.674 40 0 CCABRN COc1cccc(OC)c1CNC(=O)CN1CCCC1=O ZINC000225885203 189767181 /nfs/dbraw/zinc/76/71/81/189767181.db2.gz LLXXCTWGPQSAGX-UHFFFAOYSA-N 0 0 292.335 0.942 40 0 CCABRN CN(C)C(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 ZINC000226080089 189769027 /nfs/dbraw/zinc/76/90/27/189769027.db2.gz QQIPTCVSDFDZHS-JTQLQIEISA-N 0 0 263.301 0.124 40 0 CCABRN Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@]2(CO)O1 ZINC000226628314 189777502 /nfs/dbraw/zinc/77/75/02/189777502.db2.gz GECUPEFDFNABPH-ZWUHOBOKSA-N 0 0 285.299 0.800 40 0 CCABRN COC(=O)[C@@H]1C[C@H](NC(C)=O)[C@H](c2ccccc2)N1 ZINC000257274000 284177979 /nfs/dbraw/zinc/17/79/79/284177979.db2.gz NJCWIWFHPOBAFS-AVGNSLFASA-N 0 0 262.309 0.767 40 0 CCABRN COCC[C@@H]1CCOC2(CN(C(=O)COC)C2)C1 ZINC000247836968 189942662 /nfs/dbraw/zinc/94/26/62/189942662.db2.gz JMBWBFNDAOBQPJ-LLVKDONJSA-N 0 0 257.330 0.677 40 0 CCABRN O=S(=O)(CCCF)N1CC2(C1)CCOCC2 ZINC000334143713 206068070 /nfs/dbraw/zinc/06/80/70/206068070.db2.gz RIYKJCGVKHNETM-UHFFFAOYSA-N 0 0 251.323 0.788 40 0 CCABRN CCn1ncc(C)c1CNc1cc(C(N)=O)n(C)n1 ZINC000256054199 190005213 /nfs/dbraw/zinc/00/52/13/190005213.db2.gz VJHZXSIQHDIUBA-UHFFFAOYSA-N 0 0 262.317 0.656 40 0 CCABRN CC(C)n1nccc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257213945 190013318 /nfs/dbraw/zinc/01/33/18/190013318.db2.gz CJUPYOFLWAGKMC-JSGCOSHPSA-N 0 0 279.340 0.830 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)CCc2ccnn2C)[C@H]1O ZINC000257228996 190016100 /nfs/dbraw/zinc/01/61/00/190016100.db2.gz FWDQBUUXQVQQME-UMVBOHGHSA-N 0 0 295.383 0.740 40 0 CCABRN COCC(=O)N[C@@H]1CN(Cc2ccsc2)C[C@H]1O ZINC000257243691 190018185 /nfs/dbraw/zinc/01/81/85/190018185.db2.gz IIDMJVLGBZYASQ-GHMZBOCLSA-N 0 0 270.354 0.056 40 0 CCABRN COc1ccccc1CC(=O)N(C)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257241194 190018807 /nfs/dbraw/zinc/01/88/07/190018807.db2.gz HXBCLBSDAYIDSO-LALPHHSUSA-N 0 0 279.336 0.580 40 0 CCABRN O=C(N[C@@H]1CN(Cc2cccs2)C[C@H]1O)c1cnc[nH]1 ZINC000257267280 190023399 /nfs/dbraw/zinc/02/33/99/190023399.db2.gz MGPRSQWJRGSGHL-VXGBXAGGSA-N 0 0 292.364 0.446 40 0 CCABRN Cc1nn(C)cc1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257264183 190023431 /nfs/dbraw/zinc/02/34/31/190023431.db2.gz LTGHRKSPHRVWCO-ZFWWWQNUSA-N 0 0 293.367 0.413 40 0 CCABRN Nc1n[nH]c2nc([C@@H]3CCC[N@H+](CC(=O)[O-])C3)ccc12 ZINC000257270655 190024035 /nfs/dbraw/zinc/02/40/35/190024035.db2.gz MVCZTUAJEOSRTP-MRVPVSSYSA-N 0 0 275.312 0.804 40 0 CCABRN Cc1cn(C)c([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 ZINC000257258446 190021384 /nfs/dbraw/zinc/02/13/84/190021384.db2.gz KTWUEZDYZROZOV-LBPRGKRZSA-N 0 0 289.339 0.676 40 0 CCABRN CN(C)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccnc1 ZINC000257296243 190028226 /nfs/dbraw/zinc/02/82/26/190028226.db2.gz RBWMWVSKKOEGQX-LBPRGKRZSA-N 0 0 297.380 0.713 40 0 CCABRN Cc1cccc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)n1 ZINC000257293299 190028266 /nfs/dbraw/zinc/02/82/66/190028266.db2.gz QOYFCWWXUDMAAY-QWHCGFSZSA-N 0 0 289.335 0.462 40 0 CCABRN O=C(c1cnc[nH]c1=O)N1CCC(c2cnccn2)CC1 ZINC000257300277 190029594 /nfs/dbraw/zinc/02/95/94/190029594.db2.gz RTSGYAPPRWZXSF-UHFFFAOYSA-N 0 0 285.307 0.992 40 0 CCABRN O=c1cc(C[C@@H]2COCCN(c3cnccn3)C2)nc[nH]1 ZINC000257302556 190030212 /nfs/dbraw/zinc/03/02/12/190030212.db2.gz SDJCLIPHRQSPLB-NSHDSACASA-N 0 0 287.323 0.668 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(Cc2cnccn2)CCO1 ZINC000257327015 190034611 /nfs/dbraw/zinc/03/46/11/190034611.db2.gz WZNIQNDBELCPPH-CYBMUJFWSA-N 0 0 264.329 0.156 40 0 CCABRN O=C(Cn1cccn1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257326912 190034772 /nfs/dbraw/zinc/03/47/72/190034772.db2.gz WZCJADVDQHANRS-NSHDSACASA-N 0 0 261.285 0.206 40 0 CCABRN CO[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@]12CCCO2 ZINC000257332553 190035936 /nfs/dbraw/zinc/03/59/36/190035936.db2.gz XXUWVKYTMOIBDB-ZFWWWQNUSA-N 0 0 298.383 0.115 40 0 CCABRN CO[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@]12CCCO2 ZINC000257342209 190037412 /nfs/dbraw/zinc/03/74/12/190037412.db2.gz ZNOBKAVNORFNQX-WFASDCNBSA-N 0 0 296.367 0.405 40 0 CCABRN O=C(c1cccs1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107061 296268152 /nfs/dbraw/zinc/26/81/52/296268152.db2.gz YRQRWIOWLIKYRY-ZJUUUORDSA-N 0 0 280.349 0.725 40 0 CCABRN COCC(=O)N1Cc2c(ncn2C(C)C)C[C@H]1C(=O)OC ZINC000012530301 284782683 /nfs/dbraw/zinc/78/26/83/284782683.db2.gz FZBJACSVDTZODH-NSHDSACASA-N 0 0 295.339 0.537 40 0 biogenic,in-vitro CCABRN Cc1cc(C)c(S(=O)(=O)n2ccc(=O)[nH]c2=O)c(C)c1 ZINC000005534760 291822759 /nfs/dbraw/zinc/82/27/59/291822759.db2.gz AFFCGWVAXAYUEH-UHFFFAOYSA-N 0 0 294.332 0.699 40 0 CCABRN COc1cc(C[NH2+]CCO)cc(Cl)c1OCC(=O)[O-] ZINC000062717111 256723434 /nfs/dbraw/zinc/72/34/34/256723434.db2.gz KPKQQYNIDIJOCW-UHFFFAOYSA-N 0 0 289.715 0.894 40 0 CCABRN O=C1c2ccccc2C(=O)N1[C@@H]1CC(=O)[C@H]2OC[C@@H]1O2 ZINC000001051240 296439902 /nfs/dbraw/zinc/43/99/02/296439902.db2.gz HLBLGOMMRKHUJC-PUYPPJJSSA-N 0 0 273.244 0.366 40 0 CCABRN O=c1[nH]cnc2ccc(NC(=S)N3CCOCC3)cc21 ZINC000005491295 256799933 /nfs/dbraw/zinc/79/99/33/256799933.db2.gz CLXYPBNFZMUHIK-UHFFFAOYSA-N 0 0 290.348 0.952 40 0 CCABRN COC[C@@H]1C(=O)NCC12CCN(C(=O)c1ccco1)CC2 ZINC000096207601 256824153 /nfs/dbraw/zinc/82/41/53/256824153.db2.gz VMAWTNOZLOKTJF-LLVKDONJSA-N 0 0 292.335 0.894 40 0 CCABRN COCCN1C(=O)CCC12CCN(C(=O)COC)CC2 ZINC000096228071 256828463 /nfs/dbraw/zinc/82/84/63/256828463.db2.gz MPOVZZTUAVWJBE-UHFFFAOYSA-N 0 0 284.356 0.263 40 0 CCABRN CN(C)C(=O)N1CCc2onc(C(=O)N3CCCC3)c2C1 ZINC000096254345 256836165 /nfs/dbraw/zinc/83/61/65/256836165.db2.gz JQGLDNHAVWFFGH-UHFFFAOYSA-N 0 0 292.339 0.950 40 0 CCABRN CC(C)N1C(=S)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000002398857 388757252 /nfs/dbraw/zinc/75/72/52/388757252.db2.gz KIQWKOKRTJRHST-BQBZGAKWSA-N 0 0 251.398 0.894 40 0 CCABRN CC1(C)SC[C@@H](C(=O)Nc2nncs2)N1C=O ZINC000000077915 388752066 /nfs/dbraw/zinc/75/20/66/388752066.db2.gz HACLQAFXJSXWFM-LURJTMIESA-N 0 0 272.355 0.787 40 0 CCABRN COC(=O)[C@@H]1C[C@H]2C[C@H](C[C@H](C(=O)OC)C2=O)C1=O ZINC000001297865 388753649 /nfs/dbraw/zinc/75/36/49/388753649.db2.gz NVJWINZXUQDIDN-BGZDPUMWSA-N 0 0 268.265 0.133 40 0 CCABRN CCC[C@@H](C)C1(C[C@H](C)O)C(=O)NC(=O)NC1=O ZINC000001565293 388754230 /nfs/dbraw/zinc/75/42/30/388754230.db2.gz LEAROGYCWPDCOS-SFYZADRCSA-N 0 0 256.302 0.546 40 0 CCABRN CCOC(=O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000002150922 388755892 /nfs/dbraw/zinc/75/58/92/388755892.db2.gz LNGPXKWQLHVKQN-NWDGAFQWSA-N 0 0 276.336 0.831 40 0 CCABRN O=C([O-])C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023292055 388802754 /nfs/dbraw/zinc/80/27/54/388802754.db2.gz XEKJTLYUCAERFV-UHFFFAOYSA-N 0 0 278.308 0.618 40 0 CCABRN CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C ZINC000004811598 388760037 /nfs/dbraw/zinc/76/00/37/388760037.db2.gz OCWRIZLQAKGMPN-PYUPQCDSSA-N 0 0 286.324 0.705 40 0 CCABRN CCOC(=O)[C@@H]1[C@@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O ZINC000005004269 388761702 /nfs/dbraw/zinc/76/17/02/388761702.db2.gz NZNQCKYUHRBTAI-ITDIGPHOSA-N 0 0 299.367 0.799 40 0 CCABRN CC(=O)N1C(=O)C[C@@]23c4ccccc4C(=O)N2CCCN13 ZINC000005602092 388763351 /nfs/dbraw/zinc/76/33/51/388763351.db2.gz FJFWJCUUVIJTDQ-OAHLLOKOSA-N 0 0 285.303 0.695 40 0 CCABRN C[C@H](O)NC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000010372487 388767981 /nfs/dbraw/zinc/76/79/81/388767981.db2.gz BZITXBLFILGXMI-IUCAKERBSA-N 0 0 264.281 0.200 40 0 CCABRN O=C1c2ccccc2C(=O)N1C[C@@H]1CCS(=O)(=O)C1 ZINC000012175769 388779650 /nfs/dbraw/zinc/77/96/50/388779650.db2.gz IUSNAXZFDOXQKI-VIFPVBQESA-N 0 0 279.317 0.717 40 0 CCABRN CCOC(=O)[C@@]12CCC[C@@]1(O)NC(=O)c1cnccc12 ZINC000017126165 388790715 /nfs/dbraw/zinc/79/07/15/388790715.db2.gz MRCNQBHIPILJCE-KBPBESRZSA-N 0 0 276.292 0.498 40 0 CCABRN COC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 ZINC000041081879 388860619 /nfs/dbraw/zinc/86/06/19/388860619.db2.gz YIUQRELBAAGQPT-UHFFFAOYSA-N 0 0 279.340 0.800 40 0 CCABRN CCOCCCNC(=O)C(=O)Nc1nccs1 ZINC000042646787 388866981 /nfs/dbraw/zinc/86/69/81/388866981.db2.gz KEUFUQTYCQYSSL-UHFFFAOYSA-N 0 0 257.315 0.624 40 0 CCABRN C/C=C1/C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43 ZINC000038187384 388849811 /nfs/dbraw/zinc/84/98/11/388849811.db2.gz VFXXNAVZODKBIW-IIKLJUCWSA-N 0 0 290.271 0.843 40 0 CCABRN O=C(N[C@@H]1C=CS(=O)(=O)C1)OCCCCCCO ZINC000040167909 388851218 /nfs/dbraw/zinc/85/12/18/388851218.db2.gz YGZCBBWIILCCCZ-SNVBAGLBSA-N 0 0 277.342 0.576 40 0 CCABRN CS(=O)(=O)c1ncc(CO)n1Cc1ccco1 ZINC000047219254 388878850 /nfs/dbraw/zinc/87/88/50/388878850.db2.gz GEAFMJJRIXDIHM-UHFFFAOYSA-N 0 0 256.283 0.420 40 0 CCABRN CCOC(=O)[C@@H](N)C1(N2CCOCC2)CCCC1 ZINC000072210556 388960089 /nfs/dbraw/zinc/96/00/89/388960089.db2.gz ZNERDDAPNSAZHX-LLVKDONJSA-N 0 0 256.346 0.522 40 0 CCABRN COc1cc(C[NH2+]CCCO)ccc1OCC(=O)[O-] ZINC000062716916 388938487 /nfs/dbraw/zinc/93/84/87/388938487.db2.gz YZRDXLWNUGYYCU-UHFFFAOYSA-N 0 0 269.297 0.631 40 0 CCABRN O=C([O-])COc1cccc(C[NH2+]CCOCCO)c1 ZINC000062717081 388938712 /nfs/dbraw/zinc/93/87/12/388938712.db2.gz NNSKNHVKIGDDSK-UHFFFAOYSA-N 0 0 269.297 0.249 40 0 CCABRN COc1cc(C[NH2+]C[C@H](C)O)ccc1OCC(=O)[O-] ZINC000062716917 388938847 /nfs/dbraw/zinc/93/88/47/388938847.db2.gz MADJGZYDUZKDEL-VIFPVBQESA-N 0 0 269.297 0.629 40 0 CCABRN CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(C(N)=O)CC[C@@H]21 ZINC000096185715 389048327 /nfs/dbraw/zinc/04/83/27/389048327.db2.gz MNUYGFYONBTNKG-AGIUHOORSA-N 0 0 291.355 0.273 40 0 CCABRN CS(=O)(=O)N1CC2(C1)CCN(C(=O)c1cccnc1)C2 ZINC000096202735 389051220 /nfs/dbraw/zinc/05/12/20/389051220.db2.gz MADVDHROOGLGTN-UHFFFAOYSA-N 0 0 295.364 0.189 40 0 CCABRN Cn1cc(CN2CCn3c(Cn4cncn4)cnc3C2)cn1 ZINC000096201132 389051500 /nfs/dbraw/zinc/05/15/00/389051500.db2.gz DEPPGEIYAPVKGQ-UHFFFAOYSA-N 0 0 298.354 0.272 40 0 CCABRN COCC(=O)N[C@H]1COCCC12CCN(C(C)=O)CC2 ZINC000096219717 389054011 /nfs/dbraw/zinc/05/40/11/389054011.db2.gz WGHWUFZEHDDQLJ-LBPRGKRZSA-N 0 0 284.356 0.167 40 0 CCABRN O=C(NCC1CC1)[C@@H]1CCC2(CN(c3nncs3)C2)O1 ZINC000096239493 389055567 /nfs/dbraw/zinc/05/55/67/389055567.db2.gz FDKRNYRXZZWNMY-JTQLQIEISA-N 0 0 294.380 0.802 40 0 CCABRN O=C(NC1CC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 ZINC000096245196 389056346 /nfs/dbraw/zinc/05/63/46/389056346.db2.gz STDIDRLQUSBPTC-CABZTGNLSA-N 0 0 287.323 0.243 40 0 CCABRN CS(=O)(=O)C[C@]1(c2ccccc2)OC[C@@H](CO)O1 ZINC000096531620 389065386 /nfs/dbraw/zinc/06/53/86/389065386.db2.gz VVMPTHSLSIJDQL-NEPJUHHUSA-N 0 0 272.322 0.292 40 0 CCABRN Cc1ccccc1[C@@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 ZINC000096531716 389065411 /nfs/dbraw/zinc/06/54/11/389065411.db2.gz WTRXWIVCWBDOAE-YPMHNXCESA-N 0 0 286.349 0.600 40 0 CCABRN CC(C)(C)[C@]1(CS(C)(=O)=O)OC[C@H](CO)O1 ZINC000096531744 389065420 /nfs/dbraw/zinc/06/54/20/389065420.db2.gz ORRIVGVNVWHZTP-WCBMZHEXSA-N 0 0 252.332 0.181 40 0 CCABRN Cc1ccc2c(n1)N(C)[C@H](CO)CCN(C1COC1)C2 ZINC000225495108 389145920 /nfs/dbraw/zinc/14/59/20/389145920.db2.gz TVWOABMZNUNHFA-ZDUSSCGKSA-N 0 0 277.368 0.792 40 0 biogenic,in-vitro CCABRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000242538697 389201773 /nfs/dbraw/zinc/20/17/73/389201773.db2.gz JCGXZSDWZYIQHX-YRGRVCCFSA-N 0 0 297.376 0.789 40 0 CCABRN CC1CCC(NC(=O)C(=O)NC[C@@H]2CCCO2)CC1 ZINC000408707972 389374920 /nfs/dbraw/zinc/37/49/20/389374920.db2.gz UDPUGXJPKSIQDE-MCIGGMRASA-N 0 0 268.357 0.977 40 0 CCABRN CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000408610018 389375241 /nfs/dbraw/zinc/37/52/41/389375241.db2.gz UHZAFLICZLUBJP-VIFPVBQESA-N 0 0 298.364 0.641 40 0 CCABRN CC(C)c1ccc(CNC(=O)C(=O)NC[C@@H](C)O)cc1 ZINC000408708348 389375837 /nfs/dbraw/zinc/37/58/37/389375837.db2.gz XYSQGSPGSQPVKN-LLVKDONJSA-N 0 0 278.352 0.923 40 0 CCABRN COc1ccc(S(=O)(=O)NC[C@@H]2CO2)cc1OC ZINC000095096924 184943472 /nfs/dbraw/zinc/94/34/72/184943472.db2.gz FXXCIWJYCLQXNE-MRVPVSSYSA-N 0 0 273.310 0.381 40 0 CCABRN COCC(=O)N1C[C@@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093342 390356781 /nfs/dbraw/zinc/35/67/81/390356781.db2.gz QGEYKMZNUVIXLL-SNVBAGLBSA-N 0 0 262.256 0.007 40 0 CCABRN COc1cc2ncn([C@@H]3C[C@H](O)[C@H](CO)O3)c2cc1OC ZINC000001592667 169720783 /nfs/dbraw/zinc/72/07/83/169720783.db2.gz NMELIIRNNKJYFR-BPNCWPANSA-N 0 0 294.307 0.694 40 0 CCABRN COC(=O)[C@H]1CCc2nc(S(C)(=O)=O)ncc2C1 ZINC000217774221 130763119 /nfs/dbraw/zinc/76/31/19/130763119.db2.gz PAURVEXJAJVACL-ZETCQYMHSA-N 0 0 270.310 0.158 40 0 CCABRN CCOCC(=O)N1CC[C@]2(CCC[C@@H]2C(=O)NC)C1 ZINC000108530929 286023637 /nfs/dbraw/zinc/02/36/37/286023637.db2.gz LNFUSZLLEKEHRU-BXUZGUMPSA-N 0 0 268.357 0.788 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C1(CO)CO ZINC000218354359 286632120 /nfs/dbraw/zinc/63/21/20/286632120.db2.gz ZZFZFVLYVJDSGY-QWRGUYRKSA-N 0 0 290.768 0.821 40 0 CCABRN CCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004762530 170013637 /nfs/dbraw/zinc/01/36/37/170013637.db2.gz OCWFPYVSNSNSFH-NEPJUHHUSA-N 0 0 264.325 0.926 40 0 CCABRN Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=S ZINC000004880276 170035890 /nfs/dbraw/zinc/03/58/90/170035890.db2.gz AVKSPBJBGGHUMW-FXQIFTODSA-N 0 0 258.299 0.267 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccc(C)o2)C1=O ZINC000005006484 170054119 /nfs/dbraw/zinc/05/41/19/170054119.db2.gz FEFRFLGLGVDLOL-WEVVVXLNSA-N 0 0 264.237 0.654 40 0 CCABRN CCOP(=O)(OCC)[C@H](NC=O)C(=O)N(C)C ZINC000005462764 170101713 /nfs/dbraw/zinc/10/17/13/170101713.db2.gz IGPMAPSDGBSZBI-QMMMGPOBSA-N 0 0 266.234 0.413 40 0 CCABRN CC(C)(C)NC(=O)C(=O)NCc1ccc2c(c1)OCO2 ZINC000006298310 170189472 /nfs/dbraw/zinc/18/94/72/170189472.db2.gz BFQPTEOKEFLBTO-UHFFFAOYSA-N 0 0 278.308 0.946 40 0 CCABRN O=C([O-])[C@H](CC(=O)Nc1ccc(Cl)cc1)[NH2+]CCO ZINC000006495264 170207207 /nfs/dbraw/zinc/20/72/07/170207207.db2.gz YGTBNXUBFFPHCJ-JTQLQIEISA-N 0 0 286.715 0.704 40 0 CCABRN CNC(=S)NNC(=S)Nc1ccc(OC)cc1 ZINC000007528387 170289375 /nfs/dbraw/zinc/28/93/75/170289375.db2.gz MBUNLMYVGKYFEQ-UHFFFAOYSA-N 0 0 270.383 0.991 40 0 CCABRN CCCNC(=O)CNS(=O)(=O)c1ccc(F)cc1 ZINC000008514569 170338624 /nfs/dbraw/zinc/33/86/24/170338624.db2.gz CZCUCZIRLWEQAR-UHFFFAOYSA-N 0 0 274.317 0.630 40 0 CCABRN CC1(C)O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H](CO)[C@@H]2O1 ZINC000008649801 170343887 /nfs/dbraw/zinc/34/38/87/170343887.db2.gz UJZDNJFLAFORCI-JXUBOQSCSA-N 0 0 262.302 0.011 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)NCc1cccs1 ZINC000012156247 170471817 /nfs/dbraw/zinc/47/18/17/170471817.db2.gz NJAHQDKZSBSJHX-UHFFFAOYSA-N 0 0 288.332 0.874 40 0 CCABRN CCCCCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000016638466 170706771 /nfs/dbraw/zinc/70/67/71/170706771.db2.gz WCYCEBUUCHNFSS-NSHDSACASA-N 0 0 276.402 0.964 40 0 CCABRN CCn1nccc1[C@@H]1C(C(=O)OC)C(C)=Nc2ncnn21 ZINC000017022085 170721635 /nfs/dbraw/zinc/72/16/35/170721635.db2.gz HVAIRCGIGOULKW-LLVKDONJSA-N 0 0 288.311 0.956 40 0 CCABRN C[C@H]1CCc2[nH]nc(C(=O)NCC[S@@](C)=O)c2C1 ZINC000019497096 170814778 /nfs/dbraw/zinc/81/47/78/170814778.db2.gz LZBMTGBBGKJVCW-ASCAZGACSA-N 0 0 269.370 0.643 40 0 CCABRN COc1ccc(OC)c(CC(=O)NCCCO)c1 ZINC000020447754 171206999 /nfs/dbraw/zinc/20/69/99/171206999.db2.gz MPWLARQFVCPXEB-UHFFFAOYSA-N 0 0 253.298 0.745 40 0 CCABRN C[C@@H](C(=O)N1CCC(C)CC1)N1CCN(C)CC1 ZINC000022585744 171392677 /nfs/dbraw/zinc/39/26/77/171392677.db2.gz QBGBYKIJDHVCFQ-ZDUSSCGKSA-N 0 0 253.390 0.881 40 0 CCABRN CSc1ncn(-c2nc(NC3CC3)nc(N(C)C)n2)n1 ZINC000027532406 171520199 /nfs/dbraw/zinc/52/01/99/171520199.db2.gz PSWUDTHQVNSQCV-UHFFFAOYSA-N 0 0 292.372 0.815 40 0 CCABRN CCn1c(C=C(C(N)=O)C(N)=O)nc2ccccc21 ZINC000035167680 172027324 /nfs/dbraw/zinc/02/73/24/172027324.db2.gz UXAGBOFLMODWIN-UHFFFAOYSA-N 0 0 258.281 0.410 40 0 CCABRN COc1cc(OC)c2ncc(C(=O)NCCO)c(O)c2c1 ZINC000035289162 172106124 /nfs/dbraw/zinc/10/61/24/172106124.db2.gz AZAOBOBHKWCXIQ-UHFFFAOYSA-N 0 0 292.291 0.267 40 0 CCABRN CC(C)[C@@H](C)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000044342999 175164670 /nfs/dbraw/zinc/16/46/70/175164670.db2.gz XTBGQEYGRGNOSW-GHMZBOCLSA-N 0 0 276.402 0.819 40 0 CCABRN Cc1noc(CCNS(=O)(=O)c2ccccc2)n1 ZINC000072206584 176342471 /nfs/dbraw/zinc/34/24/71/176342471.db2.gz LRGMDDKOUHVKCG-UHFFFAOYSA-N 0 0 267.310 0.899 40 0 CCABRN CCn1nc(C)c(S(=O)(=O)NCCCO)c1C ZINC000072239104 176347164 /nfs/dbraw/zinc/34/71/64/176347164.db2.gz DNEFXKOUNSQURQ-UHFFFAOYSA-N 0 0 261.347 0.181 40 0 CCABRN CS(=O)(=O)N1CC=C[C@H]1C(=O)NCc1ccco1 ZINC000072324148 176369692 /nfs/dbraw/zinc/36/96/92/176369692.db2.gz XHXAYJUPDFZKKT-JTQLQIEISA-N 0 0 270.310 0.096 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccccc2)Cc2cn(C)nc21 ZINC000072345647 176372983 /nfs/dbraw/zinc/37/29/83/176372983.db2.gz OUVSFPJPZXJNCX-ZDUSSCGKSA-N 0 0 298.346 0.906 40 0 CCABRN CN(C)C(=O)[C@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072355265 176375047 /nfs/dbraw/zinc/37/50/47/176375047.db2.gz GKYBFLYHYAYGSU-CQSZACIVSA-N 0 0 278.356 0.751 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2cccnc2)CCO1 ZINC000072355821 176375775 /nfs/dbraw/zinc/37/57/75/176375775.db2.gz OMHQQJRYHGSZMZ-CYBMUJFWSA-N 0 0 263.297 0.059 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@H]2c2cc(CCO)n[nH]2)n1 ZINC000072364223 176379069 /nfs/dbraw/zinc/37/90/69/176379069.db2.gz UGBGRPLXOZVSMF-ZDUSSCGKSA-N 0 0 289.339 0.655 40 0 CCABRN COC(=O)c1cccc([C@@H]2CNCCN2C(C)=O)c1 ZINC000072366063 176380847 /nfs/dbraw/zinc/38/08/47/176380847.db2.gz JHCHNFRABLMJJW-ZDUSSCGKSA-N 0 0 262.309 0.966 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(C(=O)c2cncs2)CCO1 ZINC000072368404 176383266 /nfs/dbraw/zinc/38/32/66/176383266.db2.gz ZXMXAPSIPHERMJ-GFCCVEGCSA-N 0 0 283.353 0.462 40 0 CCABRN CC(=O)N1CCCC[C@H]1c1ncc(C(N)=O)c(C)n1 ZINC000072370061 176384168 /nfs/dbraw/zinc/38/41/68/176384168.db2.gz TXYIKFGMPUGAJY-NSHDSACASA-N 0 0 262.313 0.957 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)NCc1ccco1 ZINC000072373589 176384800 /nfs/dbraw/zinc/38/48/00/176384800.db2.gz YTYUWFDUPKUUJO-UHFFFAOYSA-N 0 0 272.264 0.405 40 0 CCABRN Cn1c(CN2CCO[C@](C)(C(N)=O)C2)nc2ccccc21 ZINC000072379537 176386605 /nfs/dbraw/zinc/38/66/05/176386605.db2.gz YETOEHPZPIBYES-HNNXBMFYSA-N 0 0 288.351 0.650 40 0 CCABRN Cc1cc(=O)cc(C2CCN(C(=O)CO)CC2)[nH]1 ZINC000072381960 176387822 /nfs/dbraw/zinc/38/78/22/176387822.db2.gz VOKLPMPLVGFWPU-UHFFFAOYSA-N 0 0 250.298 0.382 40 0 CCABRN NC(=O)CN1CCC[C@@H]1c1ccnc(Nc2cnccn2)n1 ZINC000072383081 176387950 /nfs/dbraw/zinc/38/79/50/176387950.db2.gz YYWMISYFFVMIOR-LLVKDONJSA-N 0 0 299.338 0.632 40 0 CCABRN Cc1nccc(C2CN(C(=O)c3cnccn3)C2)n1 ZINC000072385283 176390103 /nfs/dbraw/zinc/39/01/03/176390103.db2.gz GQZAZTNIYBIZOU-UHFFFAOYSA-N 0 0 255.281 0.815 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@H]2c2cc(CCO)n[nH]2)cn1 ZINC000072386019 176391065 /nfs/dbraw/zinc/39/10/65/176391065.db2.gz PABHZSJKXBDKRF-ZDUSSCGKSA-N 0 0 289.339 0.655 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(N3CC[C@H](O)C3)n2)C1 ZINC000072386884 176392266 /nfs/dbraw/zinc/39/22/66/176392266.db2.gz BVDMGUWQXWYMMQ-LBPRGKRZSA-N 0 0 276.340 0.302 40 0 CCABRN Cc1nc(N)ncc1C(=O)N1CCC[C@@]1(C)C(=O)N(C)C ZINC000072392238 176394091 /nfs/dbraw/zinc/39/40/91/176394091.db2.gz LZVZGHYHRGYJGP-AWEZNQCLSA-N 0 0 291.355 0.450 40 0 CCABRN O=C(NCc1ccccc1)N1CCN2C(=O)NC[C@H]2C1 ZINC000077266128 177247330 /nfs/dbraw/zinc/24/73/30/177247330.db2.gz NKUJTAVHIQQMJM-LBPRGKRZSA-N 0 0 274.324 0.606 40 0 biogenic,in-vitro CCABRN NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000017000363 544418589 /nfs/dbraw/zinc/41/85/89/544418589.db2.gz YLVGCKUYWFCKIV-GFCCVEGCSA-N 0 0 288.307 0.733 40 0 CCABRN Nc1cc(=O)[nH]c(=O)n1-c1cccc(Br)c1 ZINC000222638897 544822858 /nfs/dbraw/zinc/82/28/58/544822858.db2.gz CZAGQCIQIXFKKA-UHFFFAOYSA-N 0 0 282.097 0.871 40 0 CCABRN CCOc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1 ZINC000013669696 260074924 /nfs/dbraw/zinc/07/49/24/260074924.db2.gz CYKRSNCBRWLHDS-UHFFFAOYSA-N 0 0 298.364 0.548 40 0 CCABRN COC(=O)[C@@H](CC(=O)N(C)OC)NC(=O)OC(C)(C)C ZINC000083291144 260302252 /nfs/dbraw/zinc/30/22/52/260302252.db2.gz AUALXFGFFFFEIJ-MRVPVSSYSA-N 0 0 290.316 0.463 40 0 CCABRN O=c1c2nonc2nc2n1CCN(Cc1ccccc1)CC2 ZINC000072398069 275043401 /nfs/dbraw/zinc/04/34/01/275043401.db2.gz XYRQGNOZLPDEDC-UHFFFAOYSA-N 0 0 297.318 0.838 40 0 CCABRN CCOc1ccc(-n2ncc3c2ncn(N)c3=O)cc1 ZINC000085397940 276372174 /nfs/dbraw/zinc/37/21/74/276372174.db2.gz UDZRZZPPHGBSST-UHFFFAOYSA-N 0 0 271.280 0.695 40 0 CCABRN C/C=C1/C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@H]12)[C@@H]43 ZINC000008649679 276839501 /nfs/dbraw/zinc/83/95/01/276839501.db2.gz VFXXNAVZODKBIW-ZSQMWNQBSA-N 0 0 290.271 0.843 40 0 CCABRN CC(=O)N1CCC[C@H]1c1nnc2n1CCN(C(C)=O)CC2 ZINC000072372756 278030913 /nfs/dbraw/zinc/03/09/13/278030913.db2.gz AAGFWKLKLYBIHA-LBPRGKRZSA-N 0 0 291.355 0.366 40 0 CCABRN CC(=O)S[C@H]1C(=O)N(C)[C@@H](SC(C)=O)C(=O)N1C ZINC000001563028 278223239 /nfs/dbraw/zinc/22/32/39/278223239.db2.gz ZHCFJFXVWQEUHL-UWVGGRQHSA-N 0 0 290.366 0.128 40 0 CCABRN Cc1nc2n(n1)[C@@H](C(=O)Nc1ccncc1)CC(=O)N2 ZINC000017007036 279144700 /nfs/dbraw/zinc/14/47/00/279144700.db2.gz LINSNQHRXZMROC-SECBINFHSA-N 0 0 272.268 0.504 40 0 CCABRN CCOC[C@@H]1CN(c2ccc3nncn3n2)Cc2ccnn21 ZINC000306135077 279738366 /nfs/dbraw/zinc/73/83/66/279738366.db2.gz OHFZKDBOAMCANR-LBPRGKRZSA-N 0 0 299.338 0.919 40 0 CCABRN O=C1C[C@]2(CCN(c3ncccn3)C2)CN1c1cncnc1 ZINC000096050835 280275353 /nfs/dbraw/zinc/27/53/53/280275353.db2.gz FXBXUPNZYFPOJH-HNNXBMFYSA-N 0 0 296.334 0.900 40 0 CCABRN CC1=C[C@]2(Nc3ccccc3O2)C(C(N)=O)=C(N)O1 ZINC000040546272 281698031 /nfs/dbraw/zinc/69/80/31/281698031.db2.gz MWQIFYBOZURPAT-CYBMUJFWSA-N 0 0 259.265 0.777 40 0 CCABRN NC(=O)CCc1cccc([C@@H]2CCC[N@H+](CC(=O)[O-])C2)n1 ZINC000072366613 295042959 /nfs/dbraw/zinc/04/29/59/295042959.db2.gz CBGUEHRRYSRYMK-LLVKDONJSA-N 0 0 291.351 0.764 40 0 CCABRN NC(=O)c1cc(I)ccc1N ZINC000003623853 295171935 /nfs/dbraw/zinc/17/19/35/295171935.db2.gz ZUFQMRDGVYDVAF-UHFFFAOYSA-N 0 0 262.050 0.972 40 0 CCABRN NS(=O)(=O)c1cccc2c1cccc2S(N)(=O)=O ZINC000001690617 295290069 /nfs/dbraw/zinc/29/00/69/295290069.db2.gz UGTLNJSCSSEXDI-UHFFFAOYSA-N 0 0 286.334 0.135 40 0 CCABRN CS(=O)(=O)C1(N2C(=O)c3ccccc3C2=O)CC1 ZINC000217741711 295478306 /nfs/dbraw/zinc/47/83/06/295478306.db2.gz ZQWRYZGZQNRFTK-UHFFFAOYSA-N 0 0 265.290 0.817 40 0 CCABRN C[C@@H]1O[C@@H](n2cnc3c2nc[nH]c3=S)[C@@H](O)[C@H]1O ZINC000004946343 297647820 /nfs/dbraw/zinc/64/78/20/297647820.db2.gz ARGJBKSQAGWATL-SXVXDFOESA-N 0 0 268.298 0.128 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1cncnc1 ZINC000257320795 302329258 /nfs/dbraw/zinc/32/92/58/302329258.db2.gz VYSBBYUGSBEEHW-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN Cc1cnc(N2CCC3(CC2)C(=O)NCCN3C)nc1 ZINC000096230412 302348094 /nfs/dbraw/zinc/34/80/94/302348094.db2.gz DMQPYSBFMQSUNQ-UHFFFAOYSA-N 0 0 275.356 0.186 40 0 CCABRN CCOC(=O)[C@H]1CN(c2cccc(Cl)c2)C(=O)C(=O)N1 ZINC000225794633 333182671 /nfs/dbraw/zinc/18/26/71/333182671.db2.gz ANVPGWJQXRRFSR-SNVBAGLBSA-N 0 0 296.710 0.735 40 0 CCABRN Cc1ccccc1OC[C@@H](O)CN1CCN(CCO)CC1 ZINC000022031088 525308933 /nfs/dbraw/zinc/30/89/33/525308933.db2.gz POPJIFOBSCBPOG-HNNXBMFYSA-N 0 0 294.395 0.345 40 0 CCABRN Cc1ccccc1OC[C@H](O)CN1CCN(CCO)CC1 ZINC000022031085 525313673 /nfs/dbraw/zinc/31/36/73/525313673.db2.gz POPJIFOBSCBPOG-OAHLLOKOSA-N 0 0 294.395 0.345 40 0 CCABRN N[C@@H](c1nc(Cn2cncn2)n[nH]1)c1ccccc1 ZINC000095533419 185007643 /nfs/dbraw/zinc/00/76/43/185007643.db2.gz LRJZRLYTSPYAEX-LLVKDONJSA-N 0 0 255.285 0.493 40 0 CCABRN C[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F ZINC000095620259 185016094 /nfs/dbraw/zinc/01/60/94/185016094.db2.gz ARYFGXHPYBPFCG-RQJHMYQMSA-N 0 0 289.275 0.257 40 0 CCABRN O=C1CC[C@@]2(CCCN(S(=O)(=O)C3CC3)CC2)N1 ZINC000096047484 185072755 /nfs/dbraw/zinc/07/27/55/185072755.db2.gz IHIXSOLILHLRLA-GFCCVEGCSA-N 0 0 272.370 0.613 40 0 CCABRN CC(=O)N1CCOC[C@]2(CN(Cc3ccco3)CCO2)C1 ZINC000096049897 185074600 /nfs/dbraw/zinc/07/46/00/185074600.db2.gz RLCGHANLUCWPEI-HNNXBMFYSA-N 0 0 294.351 0.729 40 0 CCABRN CCOC[C@H]1CN(S(C)(=O)=O)Cc2nn(C)cc21 ZINC000096060407 185082049 /nfs/dbraw/zinc/08/20/49/185082049.db2.gz CKCUCHOIFHKHBN-SECBINFHSA-N 0 0 273.358 0.315 40 0 CCABRN COCC(=O)N1CCn2c(Cn3cccn3)cnc2[C@H]1C ZINC000096062074 185082209 /nfs/dbraw/zinc/08/22/09/185082209.db2.gz FYZADISRNVKXGF-LLVKDONJSA-N 0 0 289.339 0.678 40 0 CCABRN O=C(CO)N1CCC[C@]2(C[C@@H](Nc3cccnc3)CO2)C1 ZINC000096073864 185087825 /nfs/dbraw/zinc/08/78/25/185087825.db2.gz NMQGIJUYNGKKJX-HIFRSBDPSA-N 0 0 291.351 0.636 40 0 CCABRN CNC(=O)CO[C@H]1CO[C@@]2(CCN(c3cccnc3)C2)C1 ZINC000096072308 185088254 /nfs/dbraw/zinc/08/82/54/185088254.db2.gz VOJGGCWQIHZPNK-HIFRSBDPSA-N 0 0 291.351 0.582 40 0 CCABRN CCNC(=O)[C@@H]1CCCN1C1(C(=O)NC)CCC1 ZINC000096113093 185100525 /nfs/dbraw/zinc/10/05/25/185100525.db2.gz OCEISCKKXIJWNL-JTQLQIEISA-N 0 0 253.346 0.256 40 0 biogenic,in-vitro CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(c3ccc(C)nn3)C[C@@H]2O1 ZINC000096043220 349616763 /nfs/dbraw/zinc/61/67/63/349616763.db2.gz RGXHKWDMFMNDAT-TUAOUCFPSA-N 0 0 276.340 0.515 40 0 CCABRN COc1ccc(CN2C(=O)C3=CNN[C@@H]3C2=O)cc1 ZINC000100569148 349658403 /nfs/dbraw/zinc/65/84/03/349658403.db2.gz UHHYKWJGQOZHDE-QWRGUYRKSA-N 0 0 259.265 0.138 40 0 CCABRN COC[C@H]1CCOC12CN(C(=O)C1CCOCC1)C2 ZINC000247843027 293218984 /nfs/dbraw/zinc/21/89/84/293218984.db2.gz LLYLIMZSAQSJPC-GFCCVEGCSA-N 0 0 269.341 0.677 40 0 CCABRN COCC(=O)N1CCC2(C1)CCN(c1ncccn1)CC2 ZINC000096157692 136519377 /nfs/dbraw/zinc/51/93/77/136519377.db2.gz NIKXVNCGGJKWGW-UHFFFAOYSA-N 0 0 290.367 0.942 40 0 CCABRN O=C(NC1CC1)[C@@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21 ZINC000097953400 136523147 /nfs/dbraw/zinc/52/31/47/136523147.db2.gz LNNBCRLWFZXUTD-YNEHKIRRSA-N 0 0 288.351 0.597 40 0 CCABRN CC1(CCOC(=O)NCCCC[C@H]([NH3+])C(=O)[O-])N=N1 ZINC000098052707 185677483 /nfs/dbraw/zinc/67/74/83/185677483.db2.gz LUCMNTLJAFTFDU-QMMMGPOBSA-N 0 0 272.305 0.867 40 0 in-vitro CCABRN CCOC(=O)C(=CNC1(C(N)=O)CCCC1)C(=O)OCC ZINC000100263035 185710351 /nfs/dbraw/zinc/71/03/51/185710351.db2.gz RSLGRNKGMHROKF-UHFFFAOYSA-N 0 0 298.339 0.384 40 0 CCABRN O=C([O-])[C@H]1CC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000100770914 185724331 /nfs/dbraw/zinc/72/43/31/185724331.db2.gz XFIBXKXZLWBKJH-AXFHLTTASA-N 0 0 254.330 0.746 40 0 CCABRN COC(=O)C1=[N+]([O-])c2ccccc2[C@@H]1[C@H](O)C(=O)OC ZINC000001590403 347957638 /nfs/dbraw/zinc/95/76/38/347957638.db2.gz CAIXDWSEGYEVLC-ONGXEEELSA-N 0 0 279.248 0.074 40 0 CCABRN CCC[C@@H]1CC(=O)NC1(C(=O)OCC)C(=O)OCC ZINC000001631062 347958685 /nfs/dbraw/zinc/95/86/85/347958685.db2.gz KTRDJYLZVTYUFD-SECBINFHSA-N 0 0 271.313 0.788 40 0 CCABRN Cc1ccnn1[C@@H](C)C(=O)Nc1cn(C)nc1C(N)=O ZINC000002778301 347972412 /nfs/dbraw/zinc/97/24/12/347972412.db2.gz UFRQSEPVCUPFRD-QMMMGPOBSA-N 0 0 276.300 0.224 40 0 CCABRN Cc1ccc(OCC(=O)Nc2nnn(C)n2)cc1C ZINC000000558095 347950517 /nfs/dbraw/zinc/95/05/17/347950517.db2.gz CPABZVGUEDYFQW-UHFFFAOYSA-N 0 0 261.285 0.844 40 0 CCABRN Cc1ccccc1OCCNC(=O)c1nonc1N ZINC000003617622 347985434 /nfs/dbraw/zinc/98/54/34/347985434.db2.gz XJKQZFWMFZMBEI-UHFFFAOYSA-N 0 0 262.269 0.769 40 0 CCABRN COC(=O)C(O)(C(=O)OC)c1cc(C)cc(C)c1 ZINC000003845386 347986697 /nfs/dbraw/zinc/98/66/97/347986697.db2.gz QKOOLFBEIMSAED-UHFFFAOYSA-N 0 0 252.266 0.837 40 0 CCABRN CS(=O)(=O)NCCCN1CCc2ccccc21 ZINC000013648746 348028087 /nfs/dbraw/zinc/02/80/87/348028087.db2.gz RHVYXZXRACGEMK-UHFFFAOYSA-N 0 0 254.355 0.988 40 0 CCABRN CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O ZINC000004403306 347994465 /nfs/dbraw/zinc/99/44/65/347994465.db2.gz MKFOCLXLRFQETN-LURQLKTLSA-N 0 0 270.416 0.282 40 0 CCABRN C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000004383802 347994504 /nfs/dbraw/zinc/99/45/04/347994504.db2.gz AVNRVVXERRDXDK-ZJUUUORDSA-N 0 0 278.308 0.242 40 0 CCABRN Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C ZINC000004587531 347997733 /nfs/dbraw/zinc/99/77/33/347997733.db2.gz VFSWYCIABRLYJU-RNJOBUHISA-N 0 0 253.298 0.154 40 0 CCABRN CCCCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCC ZINC000004683156 348000163 /nfs/dbraw/zinc/00/01/63/348000163.db2.gz DNTPWBUEQMSTPU-VXGBXAGGSA-N 0 0 288.388 0.321 40 0 CCABRN COC[C@H](C)NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000013688925 348029650 /nfs/dbraw/zinc/02/96/50/348029650.db2.gz LBCBENURIIFYIV-SDDRHHMPSA-N 0 0 294.351 0.479 40 0 CCABRN C[C@]1(O)[C@H](Oc2ccccc2)O[C@@H](CO)[C@](C)(O)[C@@]1(C)O ZINC000012359339 348019740 /nfs/dbraw/zinc/01/97/40/348019740.db2.gz XHRFLHCENKCREB-AIEDFZFUSA-N 0 0 298.335 0.036 40 0 CCABRN Cc1ccnc(OC[C@@H]2CCS(=O)(=O)C23CN(C)C3)n1 ZINC000253480503 352536658 /nfs/dbraw/zinc/53/66/58/352536658.db2.gz XHHCCLWJRBJRKY-NSHDSACASA-N 0 0 297.380 0.283 40 0 CCABRN CC[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C)CC1 ZINC000019500626 348063753 /nfs/dbraw/zinc/06/37/53/348063753.db2.gz JRXNPQAWVXIFLK-OLZOCXBDSA-N 0 0 294.403 0.551 40 0 CCABRN Cc1nc(=O)n(CC(=O)N(C)CC2(C)COC2)c(C)c1C ZINC000019655616 348066622 /nfs/dbraw/zinc/06/66/22/348066622.db2.gz NAVYKPVQIFXPIJ-UHFFFAOYSA-N 0 0 293.367 0.663 40 0 CCABRN O=C(c1cc[nH]n1)N1CC(C(=O)N2CCCCCC2)C1 ZINC000019747405 348069098 /nfs/dbraw/zinc/06/90/98/348069098.db2.gz ICXSVSVXGXONNA-UHFFFAOYSA-N 0 0 276.340 0.884 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(Cc2cnn(C)c2)CCO1 ZINC000019746865 348069168 /nfs/dbraw/zinc/06/91/68/348069168.db2.gz IZWZIEJMAAETDM-ZDUSSCGKSA-N 0 0 266.345 0.099 40 0 CCABRN CC(=O)CC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000014291082 348035660 /nfs/dbraw/zinc/03/56/60/348035660.db2.gz LXHCIYPMWOIUMN-UHFFFAOYSA-N 0 0 264.281 0.543 40 0 CCABRN CCc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 ZINC000014608461 348036465 /nfs/dbraw/zinc/03/64/65/348036465.db2.gz KBUDBSOZFADPNG-UHFFFAOYSA-N 0 0 275.312 0.468 40 0 CCABRN CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1 ZINC000016187566 348043953 /nfs/dbraw/zinc/04/39/53/348043953.db2.gz KZKGARBCIQDKJS-UHFFFAOYSA-N 0 0 282.365 0.930 40 0 CCABRN Nc1nc(=O)c(N)c(NCCCc2ccccc2)[nH]1 ZINC000017040220 348052735 /nfs/dbraw/zinc/05/27/35/348052735.db2.gz QRGUDZYRQBDLMZ-UHFFFAOYSA-N 0 0 259.313 0.979 40 0 CCABRN Cn1cccc1[C@H]1NC(=O)[C@H](c2cccn2C)NC1=O ZINC000017140168 348052742 /nfs/dbraw/zinc/05/27/42/348052742.db2.gz OXEWTIZRMDWLBU-TXEJJXNPSA-N 0 0 272.308 0.392 40 0 CCABRN C([C@H]1CC[C@@H](CN2CCOCC2)O1)N1CCOCC1 ZINC000017300668 348053599 /nfs/dbraw/zinc/05/35/99/348053599.db2.gz XHDXKSCPCWEIEC-OKILXGFUSA-N 0 0 270.373 0.198 40 0 CCABRN CC(=O)Nc1nc(C)c(CCC2OCCO2)c(=O)[nH]1 ZINC000018183236 348056463 /nfs/dbraw/zinc/05/64/63/348056463.db2.gz HAIXCKFQYOPLRQ-UHFFFAOYSA-N 0 0 267.285 0.755 40 0 CCABRN COC(=O)N1CC2(C)CN(C(=O)OC)CC(C)(C1)C2=O ZINC000028444266 348106597 /nfs/dbraw/zinc/10/65/97/348106597.db2.gz ABIYOGDGLJHQKE-UHFFFAOYSA-N 0 0 284.312 0.732 40 0 CCABRN Cc1nn(C)c(C)c1CNC(=O)c1cc(C)nc2ncnn21 ZINC000036619232 348167782 /nfs/dbraw/zinc/16/77/82/348167782.db2.gz VSVAFQDMNRHYLG-UHFFFAOYSA-N 0 0 299.338 0.713 40 0 CCABRN Cc1ccc(C)c(S(=O)(=O)N(C)CC(N)=O)c1 ZINC000041326668 348251319 /nfs/dbraw/zinc/25/13/19/348251319.db2.gz YVFZTOJDNLTPEH-UHFFFAOYSA-N 0 0 256.327 0.409 40 0 CCABRN Cn1cc(CNC(=O)N2CCN(CC(F)F)CC2)cn1 ZINC000064226903 348697520 /nfs/dbraw/zinc/69/75/20/348697520.db2.gz KUTOJNPUKPNVKH-UHFFFAOYSA-N 0 0 287.314 0.512 40 0 CCABRN Cc1c(-c2c(NN)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000070631950 348893601 /nfs/dbraw/zinc/89/36/01/348893601.db2.gz FEGFUOGTMJEEMC-UHFFFAOYSA-N 0 0 298.302 0.033 40 0 CCABRN Cc1nnc(Sc2ccc(N)cc2C(N)=O)n1N ZINC000070462451 348890795 /nfs/dbraw/zinc/89/07/95/348890795.db2.gz XEFXQEKVPILCFL-UHFFFAOYSA-N 0 0 264.314 0.133 40 0 CCABRN COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@H](O)C1 ZINC000078217505 349130002 /nfs/dbraw/zinc/13/00/02/349130002.db2.gz DGGYHHOCKGUOEI-QPUJVOFHSA-N 0 0 259.302 0.968 40 0 CCABRN C[NH2+]Cc1nc2c(nc(Cl)nc2N2CCOCC2)n1C ZINC000255187789 352541868 /nfs/dbraw/zinc/54/18/68/352541868.db2.gz GUCJFSFHBMZLBA-UHFFFAOYSA-N 0 0 296.762 0.573 40 0 CCABRN CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H](CO)[C@@H]2O1 ZINC000145201193 350465218 /nfs/dbraw/zinc/46/52/18/350465218.db2.gz POORJMIIHXHXAV-KGDYZURWSA-N 0 0 260.286 0.375 40 0 biogenic,in-vitro CCABRN CN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1 ZINC000107198249 186162931 /nfs/dbraw/zinc/16/29/31/186162931.db2.gz GWLZBALZMREWAG-QWHCGFSZSA-N 0 0 294.376 0.821 40 0 CCABRN CS(=O)(=O)N1CCC[C@]2(C[C@@H](n3cnnc3)CO2)C1 ZINC000107787800 186191428 /nfs/dbraw/zinc/19/14/28/186191428.db2.gz SNWPKEJDJGYXBE-MNOVXSKESA-N 0 0 286.357 0.034 40 0 CCABRN O=C1C[C@@H]2[C@@H](CCN2S(=O)(=O)Cc2ccccc2)N1 ZINC000107816376 186192415 /nfs/dbraw/zinc/19/24/15/186192415.db2.gz COBQPTUZQUVLEJ-VXGBXAGGSA-N 0 0 280.349 0.479 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccc(C)o2)[C@@H]2CCO[C@@H]21 ZINC000108527538 186220624 /nfs/dbraw/zinc/22/06/24/186220624.db2.gz IYNIYDMSDUIXCZ-HOSYDEDBSA-N 0 0 278.308 0.564 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cscn2)[C@@H]2CCO[C@@H]21 ZINC000108526034 186221527 /nfs/dbraw/zinc/22/15/27/186221527.db2.gz SJFTVLODHIJBJP-FXBDTBDDSA-N 0 0 281.337 0.119 40 0 CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N[C@H]1C ZINC000166802187 350801506 /nfs/dbraw/zinc/80/15/06/350801506.db2.gz XVOQMOGMRVWPRN-AATLWQCWSA-N 0 0 271.313 0.294 40 0 CCABRN NC(=O)CN1CCO[C@@H](COc2cccc(Cl)c2)C1 ZINC000217484596 351948292 /nfs/dbraw/zinc/94/82/92/351948292.db2.gz IFVDWOQTUSTBOT-GFCCVEGCSA-N 0 0 284.743 0.905 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000217988791 351952782 /nfs/dbraw/zinc/95/27/82/351952782.db2.gz QSMLVMYYADFLRJ-PWSUYJOCSA-N 0 0 269.322 0.571 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218147719 351955236 /nfs/dbraw/zinc/95/52/36/351955236.db2.gz HDPKGKXOHBVRTA-TVYUQYBPSA-N 0 0 284.333 0.924 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218628493 351961219 /nfs/dbraw/zinc/96/12/19/351961219.db2.gz FWZNBPRMJSJVHU-FOGDFJRCSA-N 0 0 287.312 0.508 40 0 CCABRN CC(C)Nc1ncc(C[NH2+][C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000225694165 352011316 /nfs/dbraw/zinc/01/13/16/352011316.db2.gz DNHDQYHOPYBCIV-WPRPVWTQSA-N 0 0 268.317 0.221 40 0 CCABRN CC(C)CNC(=O)c1cc(N2CCOCC2)on1 ZINC000224070496 351995785 /nfs/dbraw/zinc/99/57/85/351995785.db2.gz ONACMCAQRFPXBX-UHFFFAOYSA-N 0 0 253.302 0.897 40 0 CCABRN COCCCNC(=S)Nc1nc(OC)cc(OC)n1 ZINC000225899963 352017225 /nfs/dbraw/zinc/01/72/25/352017225.db2.gz IVDAWLZDQXBPOH-UHFFFAOYSA-N 0 0 286.357 0.817 40 0 CCABRN C[C@H]1NCCn2cc(C(=O)NCc3ccccn3)nc21 ZINC000247970900 352428208 /nfs/dbraw/zinc/42/82/08/352428208.db2.gz SFFGIZJNQOQMOH-SNVBAGLBSA-N 0 0 271.324 0.872 40 0 CCABRN CC(=O)N1Cc2ccnn2[C@@H](C(=O)NCc2ccco2)C1 ZINC000247971576 352428239 /nfs/dbraw/zinc/42/82/39/352428239.db2.gz YRVCUXRUEJGXNF-CYBMUJFWSA-N 0 0 288.307 0.696 40 0 CCABRN COC(=O)CCC(=O)N=c1ccnc2n(C)[nH]cc1-2 ZINC000253393311 352531746 /nfs/dbraw/zinc/53/17/46/352531746.db2.gz ZZICJZQWKKMDJS-DHDCSXOGSA-N 0 0 262.269 0.234 40 0 CCABRN CNC(=O)[C@]1(c2cnccn2)CCCN1CC1CC1 ZINC000257245119 352551983 /nfs/dbraw/zinc/55/19/83/352551983.db2.gz IODBOMKCEGZDFG-CQSZACIVSA-N 0 0 260.341 0.924 40 0 CCABRN Cn1ncnc1CN1CCNC(=O)c2ccccc21 ZINC000271555785 353033220 /nfs/dbraw/zinc/03/32/20/353033220.db2.gz MJPQEXRSDGPOFX-UHFFFAOYSA-N 0 0 257.297 0.565 40 0 CCABRN CC(C)C(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C ZINC000306140018 354172704 /nfs/dbraw/zinc/17/27/04/354172704.db2.gz UHJKAOCXSGMSMS-GFCCVEGCSA-N 0 0 298.383 0.365 40 0 CCABRN c1cnc(OC2CC[NH+](CCN3CCOCC3)CC2)cn1 ZINC000330192849 354305109 /nfs/dbraw/zinc/30/51/09/354305109.db2.gz NYCVBMSDEXXCOX-UHFFFAOYSA-N 0 0 292.383 0.652 40 0 CCABRN C[C@]1(F)CNCCN(S(=O)(=O)CCC2CC2)C1 ZINC000335170656 354978472 /nfs/dbraw/zinc/97/84/72/354978472.db2.gz PCVHAORTBCCZNL-NSHDSACASA-N 0 0 264.366 0.750 40 0 CCABRN CC(C)(C)OC(=O)N1CC(n2cc(CO)nn2)C1 ZINC000409427056 358112152 /nfs/dbraw/zinc/11/21/52/358112152.db2.gz UELPOPQDPRNXAF-UHFFFAOYSA-N 0 0 254.290 0.562 40 0 CCABRN Cn1c2cc(Cl)ccc2c2[nH]c(=O)n(N)c(=O)c21 ZINC000408712484 358110911 /nfs/dbraw/zinc/11/09/11/358110911.db2.gz RSVLZDRMUPFILK-UHFFFAOYSA-N 0 0 264.672 0.961 40 0 CCABRN CNC(=O)CC[C@@]1(OC)CCCN(Cc2c[nH]cn2)C1 ZINC000585275692 359258297 /nfs/dbraw/zinc/25/82/97/359258297.db2.gz IDUFHFVJIQLINL-AWEZNQCLSA-N 0 0 280.372 0.917 40 0 CCABRN CCOC[C@H]1Cc2c(ncn2C)CN1S(=O)(=O)CC ZINC000585094884 359246636 /nfs/dbraw/zinc/24/66/36/359246636.db2.gz RYHSVSDGFPUIDE-SNVBAGLBSA-N 0 0 287.385 0.533 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccon1 ZINC000585278081 359259424 /nfs/dbraw/zinc/25/94/24/359259424.db2.gz ZJPKRAAPPGUYMP-CYBMUJFWSA-N 0 0 281.312 0.432 40 0 CCABRN Cc1cncc(CN2Cc3ccnn3CC[C@H]2CO)n1 ZINC000585097632 359247654 /nfs/dbraw/zinc/24/76/54/359247654.db2.gz OJRKJIHFKFPKOU-AWEZNQCLSA-N 0 0 273.340 0.748 40 0 CCABRN CO[C@H]1CCOC2(CN(Cc3cnn(C)c3)C2)C1 ZINC000585105351 359249506 /nfs/dbraw/zinc/24/95/06/359249506.db2.gz UTTABETYGQBMCY-LBPRGKRZSA-N 0 0 251.330 0.800 40 0 CCABRN CS(=O)(=O)NC[C@H]1CN(CC2CC2)Cc2ccnn21 ZINC000585112510 359249790 /nfs/dbraw/zinc/24/97/90/359249790.db2.gz QKLBQPCZFICUJE-LBPRGKRZSA-N 0 0 284.385 0.199 40 0 CCABRN CNC(=O)C[C@@H]1CN(C2CCOCC2)Cc2ccnn21 ZINC000585112091 359249967 /nfs/dbraw/zinc/24/99/67/359249967.db2.gz KXUJEJTYSQFBJE-CYBMUJFWSA-N 0 0 278.356 0.555 40 0 CCABRN O=C([O-])C[N@H+]1CCC[C@@](O)(COc2ccccc2)C1 ZINC000585269314 359256486 /nfs/dbraw/zinc/25/64/86/359256486.db2.gz OXVVWZDBXCPVOI-AWEZNQCLSA-N 0 0 265.309 0.977 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1conc1C ZINC000585276654 359257816 /nfs/dbraw/zinc/25/78/16/359257816.db2.gz GYSLANIXEYNOLY-ZDUSSCGKSA-N 0 0 281.312 0.480 40 0 CCABRN CC(C)CCNC(=O)C(=O)NCCc1ccccn1 ZINC000298075465 200328170 /nfs/dbraw/zinc/32/81/70/200328170.db2.gz BCFKDNJGSGQDJG-UHFFFAOYSA-N 0 0 263.341 0.903 40 0 CCABRN CN(C)c1ncc(NC(=O)COc2ncccn2)cn1 ZINC000224245374 189741543 /nfs/dbraw/zinc/74/15/43/189741543.db2.gz CULOASXCVOBXFL-UHFFFAOYSA-N 0 0 274.284 0.350 40 0 CCABRN Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1 ZINC000225962144 189767968 /nfs/dbraw/zinc/76/79/68/189767968.db2.gz ZFMZRHRULQLWRA-UHFFFAOYSA-N 0 0 299.396 0.980 40 0 CCABRN CCCc1noc(CS(=O)(=O)[C@H](C)[C@H](C)O)n1 ZINC000330921011 203391051 /nfs/dbraw/zinc/39/10/51/203391051.db2.gz PXSCSWDFYBTPLP-JGVFFNPUSA-N 0 0 262.331 0.706 40 0 CCABRN Cc1c[nH]c([C@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 ZINC000257206441 190011368 /nfs/dbraw/zinc/01/13/68/190011368.db2.gz BDKWRCRPVDZMTN-SNVBAGLBSA-N 0 0 273.358 0.830 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CC[C@@]3(C)C[C@H](O)CC[C@@H]23)c1 ZINC000257205030 190011692 /nfs/dbraw/zinc/01/16/92/190011692.db2.gz AXIONNJCPSDORS-WZRBSPASSA-N 0 0 299.396 0.734 40 0 CCABRN CC(=O)N1CCN(Cc2cccc(F)c2)C[C@@H]1C(N)=O ZINC000257208394 190012625 /nfs/dbraw/zinc/01/26/25/190012625.db2.gz BLZXOEVINVUVPJ-CYBMUJFWSA-N 0 0 279.315 0.344 40 0 CCABRN CCS(=O)(=O)NCc1cnc(C)nc1[C@@H]1CCCN1C ZINC000257216697 190013832 /nfs/dbraw/zinc/01/38/32/190013832.db2.gz CVSOZTQUQXOEBA-LBPRGKRZSA-N 0 0 298.412 0.991 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2nccnc2NC)C1 ZINC000257226155 190015363 /nfs/dbraw/zinc/01/53/63/190015363.db2.gz FJIWMYGDYGRCJH-VIFPVBQESA-N 0 0 286.357 0.241 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2cc(CC(C)C)no2)C[C@H]1O ZINC000257231796 190016685 /nfs/dbraw/zinc/01/66/85/190016685.db2.gz GIGOSNHPVVCLEZ-VXGBXAGGSA-N 0 0 295.339 0.195 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)Cn2nc(C)cc2C)[C@H]1O ZINC000257220824 190014958 /nfs/dbraw/zinc/01/49/58/190014958.db2.gz DMHXIWHENAJAKQ-YRGRVCCFSA-N 0 0 281.356 0.545 40 0 CCABRN CC(=O)N1CCN(Cc2ccccc2F)C[C@@H]1C(N)=O ZINC000257254216 190020506 /nfs/dbraw/zinc/02/05/06/190020506.db2.gz KCFSJOYEHVCFDF-CYBMUJFWSA-N 0 0 279.315 0.344 40 0 CCABRN O=C(CN1CCOC[C@@H]1c1cc[nH]n1)N1CCCC1 ZINC000257237149 190017481 /nfs/dbraw/zinc/01/74/81/190017481.db2.gz HFIQXCLWLRTTLI-GFCCVEGCSA-N 0 0 264.329 0.405 40 0 CCABRN Cn1cncc1CN1CCOC[C@H](Cc2cncnc2)C1 ZINC000257236877 190017681 /nfs/dbraw/zinc/01/76/81/190017681.db2.gz HEDRLNKHYIPYLV-CQSZACIVSA-N 0 0 287.367 0.901 40 0 CCABRN CCN(CC)C(=O)CN1CCO[C@@H](c2cccc(N)n2)C1 ZINC000257239641 190017701 /nfs/dbraw/zinc/01/77/01/190017701.db2.gz HQFGFUDSSOBTLQ-CYBMUJFWSA-N 0 0 292.383 0.906 40 0 CCABRN CCn1nc(C(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)cc1C ZINC000257278154 190025469 /nfs/dbraw/zinc/02/54/69/190025469.db2.gz OBATTYQTZQLWBX-RAIGVLPGSA-N 0 0 281.356 0.870 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2cscn2)CCN1C(C)C ZINC000257277712 190025589 /nfs/dbraw/zinc/02/55/89/190025589.db2.gz NZBZNYCVHIXUOQ-NSHDSACASA-N 0 0 296.396 0.424 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)c2cscn2)[C@H]1O ZINC000257278162 190025689 /nfs/dbraw/zinc/02/56/89/190025689.db2.gz OBCQFFRVBXOJCZ-OPRDCNLKSA-N 0 0 256.327 0.753 40 0 CCABRN Cc1cn(C)c([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257280599 190025692 /nfs/dbraw/zinc/02/56/92/190025692.db2.gz OLNOIGHRQOQXCI-JTQLQIEISA-N 0 0 287.323 0.442 40 0 CCABRN Cn1ccc(CN2CCO[C@H](c3cnccn3)C2)n1 ZINC000257282015 190026432 /nfs/dbraw/zinc/02/64/32/190026432.db2.gz ORXRFCAHMHIKLR-ZDUSSCGKSA-N 0 0 259.313 0.784 40 0 CCABRN Cc1ccc(Nc2nccc(C3CN(CC(N)=O)C3)n2)nc1 ZINC000257273034 190024465 /nfs/dbraw/zinc/02/44/65/190024465.db2.gz NEYGELALHGABQJ-UHFFFAOYSA-N 0 0 298.350 0.808 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)CCc2ccc(F)cc2)CCN1 ZINC000257290682 190027709 /nfs/dbraw/zinc/02/77/09/190027709.db2.gz QDXOJXDAZIZBBN-CYBMUJFWSA-N 0 0 293.342 0.305 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)Cn1ccnc1C ZINC000257289985 190028038 /nfs/dbraw/zinc/02/80/38/190028038.db2.gz QAZYNXJXIVZGNE-LBPRGKRZSA-N 0 0 289.339 0.823 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)C2CCCCC2)CCN1 ZINC000257289200 190028055 /nfs/dbraw/zinc/02/80/55/190028055.db2.gz PXMUFOULTDMGBQ-NSHDSACASA-N 0 0 253.346 0.113 40 0 CCABRN Cn1cnc(C(=O)NCc2ccnc([C@@H]3CCCO3)n2)c1 ZINC000257295830 190028819 /nfs/dbraw/zinc/02/88/19/190028819.db2.gz RABPGBXQTLRCFS-LBPRGKRZSA-N 0 0 287.323 0.992 40 0 CCABRN CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cccnc1 ZINC000257296242 190028863 /nfs/dbraw/zinc/02/88/63/190028863.db2.gz RBWMWVSKKOEGQX-GFCCVEGCSA-N 0 0 297.380 0.713 40 0 CCABRN CC(=O)NCC[C@H]1CCCCN1C(=O)c1cnn(C)c1 ZINC000257300558 190029364 /nfs/dbraw/zinc/02/93/64/190029364.db2.gz RUTTZKULEBDKMH-CYBMUJFWSA-N 0 0 278.356 0.941 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(c2ccncn2)C1 ZINC000257301003 190029483 /nfs/dbraw/zinc/02/94/83/190029483.db2.gz RWMYJMSACJABML-VIFPVBQESA-N 0 0 293.352 0.597 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1O ZINC000257303951 190030670 /nfs/dbraw/zinc/03/06/70/190030670.db2.gz SJLKPMXLKDZPCM-CHWSQXEVSA-N 0 0 296.754 0.590 40 0 CCABRN CS(=O)(=O)N1CC(Cc2nccc3cc[nH]c32)C1 ZINC000257307310 190030816 /nfs/dbraw/zinc/03/08/16/190030816.db2.gz SYDHYAWTDJMVNS-UHFFFAOYSA-N 0 0 265.338 0.997 40 0 CCABRN CC(=O)N1CCN(C)[C@H](C(=O)Nc2ccc(F)cc2)C1 ZINC000257312988 190032001 /nfs/dbraw/zinc/03/20/01/190032001.db2.gz UQOGAJZJZGBFDO-ZDUSSCGKSA-N 0 0 279.315 0.927 40 0 CCABRN CO[C@H]1CN(C(=O)Cn2cccn2)CC[C@@]12CCCO2 ZINC000257314375 190032855 /nfs/dbraw/zinc/03/28/55/190032855.db2.gz UWRFUAFZFLFNJO-JSGCOSHPSA-N 0 0 279.340 0.680 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2cncs2)CCN(C(C)=O)C1 ZINC000257319424 190033180 /nfs/dbraw/zinc/03/31/80/190033180.db2.gz VSLOZRUYALHIQR-NSHDSACASA-N 0 0 296.396 0.169 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@@](C)(C(N)=O)C2)cn1 ZINC000257331368 190035465 /nfs/dbraw/zinc/03/54/65/190035465.db2.gz XSOOMQOHGVUQDM-GFCCVEGCSA-N 0 0 250.302 0.148 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)CC2(O)CCCCC2)CCO1 ZINC000257333318 190035924 /nfs/dbraw/zinc/03/59/24/190035924.db2.gz YBBKYRJSOVDXKD-CQSZACIVSA-N 0 0 298.383 0.435 40 0 CCABRN O=C(c1ccnnc1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257342131 190036816 /nfs/dbraw/zinc/03/68/16/190036816.db2.gz ZNEMZAHKMGWQBN-CQSZACIVSA-N 0 0 299.334 0.740 40 0 CCABRN O=C(c1ccnnc1)N1CCO[C@@H]2[C@H](CO)CC[C@@H]21 ZINC000107256764 296275629 /nfs/dbraw/zinc/27/56/29/296275629.db2.gz CDTJKUDZAHGWAM-SDDRHHMPSA-N 0 0 263.297 0.089 40 0 CCABRN O=S(=O)(CCC1CC1)N1CCn2cncc2C1 ZINC000289431637 197344027 /nfs/dbraw/zinc/34/40/27/197344027.db2.gz CXRKQZIFWJJEHD-UHFFFAOYSA-N 0 0 255.343 0.829 40 0 CCABRN COC(=O)[C@H]1C(=O)[C@@H]2CC[C@H]1N2C(=O)C(C)(C)C ZINC000071256097 291809390 /nfs/dbraw/zinc/80/93/90/291809390.db2.gz XHRRMHRDBLFOTQ-HRDYMLBCSA-N 0 0 253.298 0.764 40 0 CCABRN O=C(N[C@@H]1CCS(=O)(=O)C1)OCCCCCCO ZINC000040167901 256726032 /nfs/dbraw/zinc/72/60/32/256726032.db2.gz GZCILGAHFXUBOU-SNVBAGLBSA-N 0 0 279.358 0.452 40 0 CCABRN O=C(NC(CO)CO)c1ccc(Br)cc1 ZINC000006225359 256800079 /nfs/dbraw/zinc/80/00/79/256800079.db2.gz NDDIEROWYKMCEL-UHFFFAOYSA-N 0 0 274.114 0.532 40 0 CCABRN Cn1c2nc3n(c2c(=O)[nH]c1=O)CCN3c1nccs1 ZINC000096306449 256839782 /nfs/dbraw/zinc/83/97/82/256839782.db2.gz UZXVBVDFPNSIJU-UHFFFAOYSA-N 0 0 290.308 0.032 40 0 CCABRN CO[C@@H]1CO[C@@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 ZINC000096218373 256826605 /nfs/dbraw/zinc/82/66/05/256826605.db2.gz SNWGUFGPGVQXDK-GVXVVHGQSA-N 0 0 255.314 0.572 40 0 CCABRN COCC(=O)N1CCc2c(COCC3CC3)nn(C)c2C1 ZINC000096259901 256836969 /nfs/dbraw/zinc/83/69/69/256836969.db2.gz KCOJVDHMYHEAIR-UHFFFAOYSA-N 0 0 293.367 0.878 40 0 CCABRN O=S1(=O)C[C@@H]2OC(=S)N(c3ccccc3)[C@H]2C1 ZINC000002209076 388757262 /nfs/dbraw/zinc/75/72/62/388757262.db2.gz JRDKHEGTYNJBNI-UWVGGRQHSA-N 0 0 269.347 0.974 40 0 CCABRN CC1(C)OC[C@@H]([C@H](O)[C@H](O)[C@@H]2COC(C)(C)O2)O1 ZINC000003850179 388757858 /nfs/dbraw/zinc/75/78/58/388757858.db2.gz ODYBCPSCYHAGHA-AATLWQCWSA-N 0 0 262.302 0.011 40 0 CCABRN CCOC(=O)[C@H](COC)[C@@H](C(=O)CC)C(=O)OCC ZINC000001707726 388754513 /nfs/dbraw/zinc/75/45/13/388754513.db2.gz PZTGQENGIHOALM-KOLCDFICSA-N 0 0 274.313 0.971 40 0 CCABRN NC(=O)C1CCN(c2ncc3c(n2)CCCC3=O)CC1 ZINC000020673004 388796073 /nfs/dbraw/zinc/79/60/73/388796073.db2.gz YRKAPEVEMBOPOD-UHFFFAOYSA-N 0 0 274.324 0.697 40 0 CCABRN Cc1ccc(-c2nnc(SCCC(N)=O)n2N)cc1 ZINC000023357120 388802324 /nfs/dbraw/zinc/80/23/24/388802324.db2.gz DVUBTKXKFFDBRW-UHFFFAOYSA-N 0 0 277.353 0.935 40 0 CCABRN Cc1noc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 ZINC000049239870 388918036 /nfs/dbraw/zinc/91/80/36/388918036.db2.gz KWZSTDUDTRKYBT-VIFPVBQESA-N 0 0 274.346 0.364 40 0 CCABRN COC(=O)c1nc(N2CCOCC2)ncc1Cl ZINC000072221177 388960799 /nfs/dbraw/zinc/96/07/99/388960799.db2.gz CURCBHCTRFNWAJ-UHFFFAOYSA-N 0 0 257.677 0.753 40 0 CCABRN CN1CCC[C@H]1c1nnc2n1CCN(c1ncccn1)C2 ZINC000072373975 388961430 /nfs/dbraw/zinc/96/14/30/388961430.db2.gz VHFOETSWHHQXRB-NSHDSACASA-N 0 0 285.355 0.855 40 0 CCABRN COc1cccc(C[NH2+]CCO)c1OCC(=O)[O-] ZINC000062716927 388939006 /nfs/dbraw/zinc/93/90/06/388939006.db2.gz YCDHKHMHTIGTLI-UHFFFAOYSA-N 0 0 255.270 0.241 40 0 CCABRN Cn1cc(CNC(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)cn1 ZINC000078907102 388991661 /nfs/dbraw/zinc/99/16/61/388991661.db2.gz DSKRJQIBHZKRFN-LLVKDONJSA-N 0 0 293.371 0.619 40 0 CCABRN COC[C@H]1Cn2ccnc2CN([C@@H]2CCOC2)C1 ZINC000096187781 389048237 /nfs/dbraw/zinc/04/82/37/389048237.db2.gz OTVSRNVXZACKOO-NWDGAFQWSA-N 0 0 251.330 0.750 40 0 CCABRN O=C(c1cnccn1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096184814 389048470 /nfs/dbraw/zinc/04/84/70/389048470.db2.gz FTOMOHSYLQTJTQ-OLZOCXBDSA-N 0 0 296.334 0.760 40 0 CCABRN NC(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1 ZINC000096197056 389050320 /nfs/dbraw/zinc/05/03/20/389050320.db2.gz WHPUBHBKEWVVPS-UHFFFAOYSA-N 0 0 291.355 0.236 40 0 CCABRN CN(C)Cc1cn2c(n1)CN([C@H]1CCOC1)CC2 ZINC000096197174 389050698 /nfs/dbraw/zinc/05/06/98/389050698.db2.gz AKQGJLRIHUWRHN-LBPRGKRZSA-N 0 0 250.346 0.549 40 0 CCABRN Cc1cnc(N2CCC3(CC2)OCC(=O)N[C@H]3C)nc1 ZINC000096201486 389052022 /nfs/dbraw/zinc/05/20/22/389052022.db2.gz WTJQJTNPVCFZRD-NSHDSACASA-N 0 0 276.340 0.659 40 0 CCABRN COCC(=O)NC[C@@H]1CCC[C@]2(CCN(C(C)=O)C2)O1 ZINC000096208734 389052823 /nfs/dbraw/zinc/05/28/23/389052823.db2.gz NGOQUISGCAQXKJ-GXTWGEPZSA-N 0 0 284.356 0.309 40 0 CCABRN Cc1n[nH]c(C[C@@H]2OC[C@H]3CN(C(=O)C4CC4)CC[C@H]32)n1 ZINC000096220581 389054164 /nfs/dbraw/zinc/05/41/64/389054164.db2.gz XIDKOXCXQYHCDQ-UPJWGTAASA-N 0 0 290.367 0.929 40 0 CCABRN CN1CCO[C@H]2CN(C(=O)c3ccncc3F)C[C@H]21 ZINC000096246441 389056506 /nfs/dbraw/zinc/05/65/06/389056506.db2.gz RIRZWANUMQROMX-NEPJUHHUSA-N 0 0 265.288 0.376 40 0 CCABRN CCN1C(=O)[C@@H](N)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000096525984 389064599 /nfs/dbraw/zinc/06/45/99/389064599.db2.gz HSMOOOQGEXGPQG-RYUDHWBXSA-N 0 0 250.298 0.934 40 0 CCABRN CCOC(=O)C1=C(O)COCCN1C(=O)OC(C)(C)C ZINC000100131133 389070876 /nfs/dbraw/zinc/07/08/76/389070876.db2.gz CRMCVFCPWKMQAH-SNVBAGLBSA-N 0 0 287.312 0.755 40 0 CCABRN C[S@]1(=O)=NC(=O)[C@H](N2C(=O)c3ccccc3C2=O)CC1 ZINC000104246629 389080858 /nfs/dbraw/zinc/08/08/58/389080858.db2.gz WTSOYGJVWCXAJC-CFMSYZGJSA-N 0 0 292.316 0.679 40 0 CCABRN CC(C)N1Cc2ncnn2C[C@@H](C(=O)NC2CCC2)C1 ZINC000306144659 389090396 /nfs/dbraw/zinc/09/03/96/389090396.db2.gz ZLJJNSNBIVBYLH-NSHDSACASA-N 0 0 277.372 0.787 40 0 CCABRN Cc1ccc(N2CCC3(CC2)C(=O)N(C)CCN3C)nn1 ZINC000096077117 389045080 /nfs/dbraw/zinc/04/50/80/389045080.db2.gz HIZKOUNEDGZKTC-UHFFFAOYSA-N 0 0 289.383 0.528 40 0 CCABRN [NH3+][C@@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218003594 389136009 /nfs/dbraw/zinc/13/60/09/389136009.db2.gz AGLJVKUFPAMEFM-WPRPVWTQSA-N 0 0 275.713 0.668 40 0 CCABRN CC1(C)S[C@@H]2[C@@H](NC3=[NH+]CCC3)C(=O)N2[C@H]1C(=O)[O-] ZINC000238937009 389200859 /nfs/dbraw/zinc/20/08/59/389200859.db2.gz STJQUFRJAVICMY-OYNCUSHFSA-N 0 0 283.353 0.284 40 0 CCABRN CCO[C@@H]1Cn2cccc2CN(S(=O)(=O)N(C)C)C1 ZINC000247984123 389243149 /nfs/dbraw/zinc/24/31/49/389243149.db2.gz YJGPLCCNFKFUDM-GFCCVEGCSA-N 0 0 287.385 0.515 40 0 CCABRN COCCNC(=O)C(=O)NC[C@H](C)c1ccccc1 ZINC000408708272 389374894 /nfs/dbraw/zinc/37/48/94/389374894.db2.gz XBHFGRWRYNNRKJ-NSHDSACASA-N 0 0 264.325 0.669 40 0 CCABRN C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(C=O)CC1 ZINC000408703256 389375204 /nfs/dbraw/zinc/37/52/04/389375204.db2.gz PKLJTRNUTLWEIU-NSHDSACASA-N 0 0 280.299 0.894 40 0 CCABRN COC[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O ZINC000218137147 285489684 /nfs/dbraw/zinc/48/96/84/285489684.db2.gz HUWOEIJRDUXSEU-AGIUHOORSA-N 0 0 299.348 0.270 40 0 CCABRN Cc1cc2c(o1)c1cnn([C@@H](C)C(N)=O)c(=O)c1n2C ZINC000072373651 292017710 /nfs/dbraw/zinc/01/77/10/292017710.db2.gz CJUISRUQWDHMSP-ZETCQYMHSA-N 0 0 274.280 0.836 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cnc(C)cn2)[C@H]1O ZINC000257211478 285731133 /nfs/dbraw/zinc/73/11/33/285731133.db2.gz BZACADWLSXNIGB-FBIMIBRVSA-N 0 0 251.286 0.053 40 0 CCABRN CC1=CCc2nsnc2[C@@H]1NC(=O)c1nnc[nH]1 ZINC000006395657 397372022 /nfs/dbraw/zinc/37/20/22/397372022.db2.gz CXNPFTUQLCEGNQ-SSDOTTSWSA-N 0 0 262.298 0.630 40 0 CCABRN C[C@H]1CCCC[C@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O ZINC000255187498 299784825 /nfs/dbraw/zinc/78/48/25/299784825.db2.gz DXWJREUBDPNGAF-UWVGGRQHSA-N 0 0 281.360 0.011 40 0 CCABRN CCS(=O)(=O)N1CCNC[C@H]1c1ccccc1OC ZINC000257280401 286667228 /nfs/dbraw/zinc/66/72/28/286667228.db2.gz OKRHRTQBNRFRAV-LBPRGKRZSA-N 0 0 284.381 0.991 40 0 CCABRN CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CC ZINC000004792223 170017575 /nfs/dbraw/zinc/01/75/75/170017575.db2.gz OYHMRANBYBXHGV-LDDIKCJXSA-N 0 0 258.270 0.428 40 0 CCABRN Cc1nc2n(n1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2 ZINC000004999320 170052778 /nfs/dbraw/zinc/05/27/78/170052778.db2.gz OUDIOJWDDOTHFG-GFCCVEGCSA-N 0 0 299.334 0.829 40 0 CCABRN CNC(=O)N[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC ZINC000005124837 170068504 /nfs/dbraw/zinc/06/85/04/170068504.db2.gz LSNXEDYXKIMDLH-JOYOIKCWSA-N 0 0 276.296 0.038 40 0 CCABRN O=C(NCCO)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000005251081 170079716 /nfs/dbraw/zinc/07/97/16/170079716.db2.gz GQONNGACBBWLAZ-UHFFFAOYSA-N 0 0 260.652 0.526 40 0 CCABRN CC1(C)O[C@@H]2CO[C@]3(CNO)OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000005741952 170135961 /nfs/dbraw/zinc/13/59/61/170135961.db2.gz NYZLPOJPONCKGW-MFYTUXHUSA-N 0 0 275.301 0.363 40 0 CCABRN CCOP(=O)(NC(=S)NN1CCOCC1)OCC ZINC000005838656 170145335 /nfs/dbraw/zinc/14/53/35/170145335.db2.gz KYJJRBDRIHVDDU-UHFFFAOYSA-N 0 0 297.317 0.879 40 0 CCABRN NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000005925092 170155816 /nfs/dbraw/zinc/15/58/16/170155816.db2.gz PMNNJWNEWDGYIV-UHFFFAOYSA-N 0 0 284.322 0.438 40 0 in-vivo CCABRN CC(C)NC(=O)CNS(=O)(=O)c1ccc(F)cc1 ZINC000008058229 170316598 /nfs/dbraw/zinc/31/65/98/170316598.db2.gz SAPQYSDAEWCGOM-UHFFFAOYSA-N 0 0 274.317 0.629 40 0 CCABRN Cc1ccc(N(CC(N)=O)S(C)(=O)=O)cc1C ZINC000019946629 170937077 /nfs/dbraw/zinc/93/70/77/170937077.db2.gz PSKOSELWLUWNMT-UHFFFAOYSA-N 0 0 256.327 0.555 40 0 CCABRN O=C([O-])[C@@H](CC(=O)Nc1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000022592566 171393485 /nfs/dbraw/zinc/39/34/85/171393485.db2.gz VNNHEKIDNNGECS-GFCCVEGCSA-N 0 0 295.314 0.513 40 0 CCABRN COCCn1c(SCC(N)=O)nc2cccnc21 ZINC000035290254 172106065 /nfs/dbraw/zinc/10/60/65/172106065.db2.gz VEDQPTVUBASPKQ-UHFFFAOYSA-N 0 0 266.326 0.655 40 0 CCABRN CC(C)C(=O)Nn1ccc2c(cnc3ccnn32)c1=O ZINC000040387620 174251731 /nfs/dbraw/zinc/25/17/31/174251731.db2.gz LTJDZKJCMOBUFL-UHFFFAOYSA-N 0 0 271.280 0.770 40 0 CCABRN Cc1nn(C)c2cn(CC(=O)N3CCSCC3)nc12 ZINC000041124247 174488638 /nfs/dbraw/zinc/48/86/38/174488638.db2.gz UGVYKYXKJXERID-UHFFFAOYSA-N 0 0 279.369 0.654 40 0 CCABRN CCOCCCNC(=O)CCN1C(=O)CCC1=O ZINC000061477253 175647377 /nfs/dbraw/zinc/64/73/77/175647377.db2.gz GOLUWPTWNZBJJW-UHFFFAOYSA-N 0 0 256.302 0.068 40 0 CCABRN Cc1ccccc1Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C ZINC000072226858 176343454 /nfs/dbraw/zinc/34/34/54/176343454.db2.gz KVYLQEQPELGZBZ-UHFFFAOYSA-N 0 0 285.307 0.362 40 0 CCABRN CCc1noc(CCC(=O)N2CCC[C@@]2(C)C(=O)NC)n1 ZINC000072348346 176373212 /nfs/dbraw/zinc/37/32/12/176373212.db2.gz XVAXKFAUXJOCLD-AWEZNQCLSA-N 0 0 294.355 0.692 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@@H]1c1ccnc(N)n1 ZINC000072348501 176373521 /nfs/dbraw/zinc/37/35/21/176373521.db2.gz NZRDWGVJZXMLLZ-SECBINFHSA-N 0 0 271.346 0.002 40 0 CCABRN CCS(=O)(=O)N1CCC[C@H](c2ccnc(N)n2)C1 ZINC000072350771 176373751 /nfs/dbraw/zinc/37/37/51/176373751.db2.gz YMKYBCJKNFENOO-VIFPVBQESA-N 0 0 270.358 0.588 40 0 CCABRN Cc1nc([C@H]2CCCN(C(=O)c3cnccn3)C2)cc(=O)[nH]1 ZINC000072363952 176378771 /nfs/dbraw/zinc/37/87/71/176378771.db2.gz MEGAJRMMJFUZQS-NSHDSACASA-N 0 0 299.334 0.888 40 0 CCABRN CNC(=O)c1cccc([C@@H]2CN(CCOC)CCN2C)c1 ZINC000072366634 176381895 /nfs/dbraw/zinc/38/18/95/176381895.db2.gz CKVUTUUNVCTTKI-HNNXBMFYSA-N 0 0 291.395 0.981 40 0 CCABRN CNC(=O)c1cccc([C@H]2CN(C)CCN2C(C)=O)c1 ZINC000072366542 176382031 /nfs/dbraw/zinc/38/20/31/176382031.db2.gz IVOABUJUHBSZPR-CQSZACIVSA-N 0 0 275.352 0.881 40 0 CCABRN Cn1c(=O)n(CC(=O)NCc2ccco2)c2cccnc21 ZINC000072373621 176384737 /nfs/dbraw/zinc/38/47/37/176384737.db2.gz TVPVFAJDHOPBPR-UHFFFAOYSA-N 0 0 286.291 0.644 40 0 CCABRN C[C@@]1(C(N)=O)CN(CCOc2ccc(F)cc2)CCO1 ZINC000072379642 176386574 /nfs/dbraw/zinc/38/65/74/176386574.db2.gz MAOYSMDBBJAYDC-AWEZNQCLSA-N 0 0 282.315 0.781 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)Cc2cccs2)CCO1 ZINC000072379528 176386646 /nfs/dbraw/zinc/38/66/46/176386646.db2.gz CNMWAYFPXTVADA-CYBMUJFWSA-N 0 0 282.365 0.654 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2ccncn2)C1 ZINC000072383275 176388975 /nfs/dbraw/zinc/38/89/75/176388975.db2.gz DHCFPWQSOLOZJQ-SNVBAGLBSA-N 0 0 257.315 0.200 40 0 CCABRN O=C(c1cncnc1)N1CCOC[C@@H](Cc2cnccn2)C1 ZINC000072385463 176389997 /nfs/dbraw/zinc/38/99/97/176389997.db2.gz MJBFFMSMPJBVSF-LBPRGKRZSA-N 0 0 299.334 0.598 40 0 CCABRN Cn1cc(CN2CCO[C@H](c3cc(CCO)n[nH]3)C2)cn1 ZINC000072385817 176390394 /nfs/dbraw/zinc/39/03/94/176390394.db2.gz SYQFXHKOWOPXMT-AWEZNQCLSA-N 0 0 291.355 0.252 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCN(C(=O)CN2CCOCC2)C1 ZINC000072385594 176390675 /nfs/dbraw/zinc/39/06/75/176390675.db2.gz HLCUXTGXEUWLTR-GFCCVEGCSA-N 0 0 278.356 0.366 40 0 CCABRN O=C(CCN1CCOCC1)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000072385897 176390958 /nfs/dbraw/zinc/39/09/58/176390958.db2.gz RCXJCVBIWPRQAH-CYBMUJFWSA-N 0 0 292.383 0.838 40 0 CCABRN COCC(=O)N1CCC[C@]1(C)c1nc(C)cc(=O)[nH]1 ZINC000072388362 176393500 /nfs/dbraw/zinc/39/35/00/176393500.db2.gz KRRNRJFLPMSWGN-CYBMUJFWSA-N 0 0 265.313 0.562 40 0 CCABRN Cn1nccc1CN1CCO[C@@H](C(=O)NC2CCCC2)C1 ZINC000072392165 176394074 /nfs/dbraw/zinc/39/40/74/176394074.db2.gz AXKQTZVWMWDXSV-CQSZACIVSA-N 0 0 292.383 0.680 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CCCN1Cc1cnc(N(C)C)nc1 ZINC000072392234 176394101 /nfs/dbraw/zinc/39/41/01/176394101.db2.gz RLBRENRFGXCOBM-OAHLLOKOSA-N 0 0 291.399 0.985 40 0 CCABRN COCCC(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072395208 176394300 /nfs/dbraw/zinc/39/43/00/176394300.db2.gz JEBFKCXDLSFOGL-SNVBAGLBSA-N 0 0 294.355 0.188 40 0 CCABRN O=C(Cc1noc2ccccc21)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162223 176669784 /nfs/dbraw/zinc/66/97/84/176669784.db2.gz TVWDBUSPRDOEFM-KWQFWETISA-N 0 0 272.260 0.897 40 0 CCABRN CC(=O)NCC(=O)N1CC[C@@]2(C)C[C@H](O)CC[C@@H]12 ZINC000257327828 277027352 /nfs/dbraw/zinc/02/73/52/277027352.db2.gz XCXGHOWJQJYFOY-WZRBSPASSA-N 0 0 254.330 0.275 40 0 CCABRN COCn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CCC3 ZINC000019962332 277273025 /nfs/dbraw/zinc/27/30/25/277273025.db2.gz OLZNXBSUVLULNZ-UHFFFAOYSA-N 0 0 289.291 0.218 40 0 CCABRN CC(=O)Nc1ccc2c(c1)S(=O)(=O)N(C)CCO2 ZINC000255187620 278205405 /nfs/dbraw/zinc/20/54/05/278205405.db2.gz FRHJJYIUDVPWMA-UHFFFAOYSA-N 0 0 270.310 0.658 40 0 CCABRN CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)[C@H]3CCCO3)C[C@H]21 ZINC000096081634 278864819 /nfs/dbraw/zinc/86/48/19/278864819.db2.gz UXZBZYYYBPDWGP-JHJVBQTASA-N 0 0 296.367 0.260 40 0 CCABRN Clc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000003084552 279298786 /nfs/dbraw/zinc/29/87/86/279298786.db2.gz VPSFVUVVIZXTKF-UHFFFAOYSA-N 0 0 269.736 0.962 40 0 CCABRN CC(C)OC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000032598152 279634744 /nfs/dbraw/zinc/63/47/44/279634744.db2.gz RPEJTYOCSHRQLA-QCMRWSPLSA-N 0 0 263.293 0.745 40 0 CCABRN CC(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000014825018 279895275 /nfs/dbraw/zinc/89/52/75/279895275.db2.gz OYOQKMOWUDVWCR-NWDGAFQWSA-N 0 0 280.324 0.487 40 0 endogenous,in-man CCABRN O=Cc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 ZINC000005375065 280333921 /nfs/dbraw/zinc/33/39/21/280333921.db2.gz KTFPNUJIFXJPID-XFFZJAGNSA-N 0 0 258.302 0.184 40 0 CCABRN CN1CCOCC12CCN(S(=O)(=O)C1CC1)CC2 ZINC000096048909 290062777 /nfs/dbraw/zinc/06/27/77/290062777.db2.gz MUYPHBBXWYWUNZ-UHFFFAOYSA-N 0 0 274.386 0.275 40 0 CCABRN Cn1cc(N2CC[C@@]3(CCN(c4ncccn4)C3)C2=O)cn1 ZINC000096050534 294253896 /nfs/dbraw/zinc/25/38/96/294253896.db2.gz GWPOHVHULANFEW-OAHLLOKOSA-N 0 0 298.350 0.844 40 0 CCABRN CO[C@H]1CCCC[C@@H]1NC(=O)N1CCN2CCOC[C@@H]2C1 ZINC000333022985 294495594 /nfs/dbraw/zinc/49/55/94/294495594.db2.gz AIZUHERZMAJITO-IHRRRGAJSA-N 0 0 297.399 0.670 40 0 CCABRN NC(=O)CN1c2ccccc2C(=O)N2CCC[C@H]2C1=O ZINC000019374607 295048093 /nfs/dbraw/zinc/04/80/93/295048093.db2.gz BGSQGQRSATXINS-NSHDSACASA-N 0 0 273.292 0.123 40 0 CCABRN COc1ccc(CN2CC[NH2+]C[C@@H]2C(=O)[O-])cc1 ZINC000075191836 295129777 /nfs/dbraw/zinc/12/97/77/295129777.db2.gz SEWRJDJUGVWBQS-GFCCVEGCSA-N 0 0 250.298 0.554 40 0 CCABRN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218071577 295232800 /nfs/dbraw/zinc/23/28/00/295232800.db2.gz OGGTVMVRAZRNNO-MDZLAQPJSA-N 0 0 299.348 0.235 40 0 CCABRN NNc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 ZINC000408712818 295280037 /nfs/dbraw/zinc/28/00/37/295280037.db2.gz UJPFPKHBGRKYEO-SECBINFHSA-N 0 0 260.297 0.861 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H]1c1nccnc1-c1ncc[nH]1 ZINC000257216878 295519948 /nfs/dbraw/zinc/51/99/48/295519948.db2.gz CWLVBFBUFZLYQE-SECBINFHSA-N 0 0 293.352 0.963 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2ccccc2)C(=O)C(=O)N1 ZINC000225794276 333182543 /nfs/dbraw/zinc/18/25/43/333182543.db2.gz RMILJBGPRGVPBL-JTQLQIEISA-N 0 0 262.265 0.081 40 0 CCABRN CCOC(=O)[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217987894 535601103 /nfs/dbraw/zinc/60/11/03/535601103.db2.gz MZQOAVDSPHMVAW-WCQYABFASA-N 0 0 283.349 0.802 40 0 CCABRN Nc1cnn(CC(F)(F)F)c1C(=O)NC[C@@H]1CCCO1 ZINC000685936411 567103571 /nfs/dbraw/zinc/10/35/71/567103571.db2.gz WDBUQVCBEATWOK-ZETCQYMHSA-N 0 0 292.261 0.936 40 0 CCABRN C[C@@H](C(=O)[O-])[NH+]1CCN(Cc2cscn2)CC1 ZINC000051659584 599753773 /nfs/dbraw/zinc/75/37/73/599753773.db2.gz XLJUTPJBKMSAAW-VIFPVBQESA-N 0 0 255.343 0.734 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2C[C@H](c3ccncn3)O[C@@H]2C1 ZINC000096046144 185071214 /nfs/dbraw/zinc/07/12/14/185071214.db2.gz ZNRWLMREOIITEK-CYZMBNFOSA-N 0 0 297.380 0.978 40 0 CCABRN COC[C@H]1c2nnn(C)c2CCN1C(=O)c1cccn1C ZINC000096045256 185071797 /nfs/dbraw/zinc/07/17/97/185071797.db2.gz ZTTQXICIODHRJG-LBPRGKRZSA-N 0 0 289.339 0.540 40 0 CCABRN O=C(c1cccs1)N1CCC2(CC1)CNC(=O)CO2 ZINC000096062131 185082655 /nfs/dbraw/zinc/08/26/55/185082655.db2.gz QUDQKVANDNSUTQ-UHFFFAOYSA-N 0 0 280.349 0.869 40 0 CCABRN CCS(=O)(=O)N1CCN(CCOC)c2ncccc2C1 ZINC000096060942 185083111 /nfs/dbraw/zinc/08/31/11/185083111.db2.gz VENZABQZHOVFSX-UHFFFAOYSA-N 0 0 299.396 0.700 40 0 CCABRN CN(C)C(=O)c1n[nH]c2c1CCN(Cc1nccn1C)C2 ZINC000096066638 185083871 /nfs/dbraw/zinc/08/38/71/185083871.db2.gz QTRJVXVRRJFTHJ-UHFFFAOYSA-N 0 0 288.355 0.403 40 0 CCABRN Cc1nnc([C@@]23CCO[C@@H]2CCN(S(C)(=O)=O)C3)o1 ZINC000096064874 185084122 /nfs/dbraw/zinc/08/41/22/185084122.db2.gz OJHNQHZMUKBQLZ-MWLCHTKSSA-N 0 0 287.341 0.070 40 0 CCABRN Cc1cnc2n1CCN(C)C21CCN(S(C)(=O)=O)CC1 ZINC000096144967 185106602 /nfs/dbraw/zinc/10/66/02/185106602.db2.gz BALFEGAQJFROJV-UHFFFAOYSA-N 0 0 298.412 0.388 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CO2)cc1 ZINC000095096863 349589796 /nfs/dbraw/zinc/58/97/96/349589796.db2.gz YOQNQNWABHQPBA-JTQLQIEISA-N 0 0 270.310 0.322 40 0 CCABRN O=C([C@@H]1CCOC1)N1CC[C@@H]2[C@H]1CCN2c1nncs1 ZINC000096064096 349616737 /nfs/dbraw/zinc/61/67/37/349616737.db2.gz PLIAVCAMSZKMHY-GMTAPVOTSA-N 0 0 294.380 0.754 40 0 CCABRN CC(=O)N[C@@H](c1c(C)[nH][nH]c1=O)C(Cl)(Cl)Cl ZINC000100989710 349660735 /nfs/dbraw/zinc/66/07/35/349660735.db2.gz XFTHKTNRRGKVAM-WDSKDSINSA-N 0 0 286.546 0.983 40 0 CCABRN COc1ccc(-n2ncc3c2ncn(N)c3=N)cc1 ZINC000103707044 349703785 /nfs/dbraw/zinc/70/37/85/349703785.db2.gz ZSBIFJGLVLHJGW-UHFFFAOYSA-N 0 0 256.269 0.424 40 0 CCABRN COC(=O)/C=C\NC(=O)c1ccccc1C(=O)OC ZINC000104138900 349709053 /nfs/dbraw/zinc/70/90/53/349709053.db2.gz JCCGXBSLRZAEQR-FPLPWBNLSA-N 0 0 263.249 0.890 40 0 CCABRN CN(C)C(=O)C1CCN(C(=O)c2cnn(C)c2)CC1 ZINC000126936022 187272026 /nfs/dbraw/zinc/27/20/26/187272026.db2.gz HJNNXXPBHRGVRN-UHFFFAOYSA-N 0 0 264.329 0.361 40 0 CCABRN Nc1nccnc1[C@H]1CN(c2ccncn2)CCO1 ZINC000257331430 136595227 /nfs/dbraw/zinc/59/52/27/136595227.db2.gz XSUYZWHNXXSUGM-SECBINFHSA-N 0 0 258.285 0.427 40 0 CCABRN O=C(NCCO)C(=O)Nc1cccc(Br)c1 ZINC000003059902 347976548 /nfs/dbraw/zinc/97/65/48/347976548.db2.gz KBRSESSVSXYHGI-UHFFFAOYSA-N 0 0 287.113 0.496 40 0 CCABRN O=c1o[n-][n+](-c2ccccc2)c1CN1CCOCC1 ZINC000001585327 347956908 /nfs/dbraw/zinc/95/69/08/347956908.db2.gz PUYRLBBIKHOUHZ-UHFFFAOYSA-O 0 0 262.289 0.077 40 0 CCABRN CCOC(=O)c1ccc(N(CCO)CCO)cc1 ZINC000001600652 347958063 /nfs/dbraw/zinc/95/80/63/347958063.db2.gz XFPHFLGZXKHBMU-UHFFFAOYSA-N 0 0 253.298 0.654 40 0 CCABRN COc1ccc([C@@]2(C(OC)OC)NC(=O)N(C)C2=O)cc1 ZINC000001690532 347960577 /nfs/dbraw/zinc/96/05/77/347960577.db2.gz DTDSZZOZTDQJAN-CQSZACIVSA-N 0 0 294.307 0.691 40 0 CCABRN CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(CO)C1=O ZINC000001687641 347960675 /nfs/dbraw/zinc/96/06/75/347960675.db2.gz VBBSHWTZVZMKHA-MNOVXSKESA-N 0 0 256.346 0.724 40 0 CCABRN O=C1c2cccc(F)c2C(=O)N1[C@H]1CCC(=O)NC1=O ZINC000002007892 347963422 /nfs/dbraw/zinc/96/34/22/347963422.db2.gz CRAUTELYXAAAPW-QMMMGPOBSA-N 0 0 276.223 0.227 40 0 CCABRN CCn1nnnc1SCC(=O)NCc1ccco1 ZINC000004166507 347990426 /nfs/dbraw/zinc/99/04/26/347990426.db2.gz ZYOPCIRTLWAZIH-UHFFFAOYSA-N 0 0 267.314 0.695 40 0 CCABRN CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21 ZINC000004539690 347996802 /nfs/dbraw/zinc/99/68/02/347996802.db2.gz NPNBRDAWKZSZPO-FNBUAPEOSA-N 0 0 287.312 0.129 40 0 CCABRN O=C1Cc2cc(S(=O)(=O)NC3CC3)cc3c2N1CCC3 ZINC000004570189 347998025 /nfs/dbraw/zinc/99/80/25/347998025.db2.gz LTNXLUNHTCMISN-UHFFFAOYSA-N 0 0 292.360 0.963 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cc(C)on2)Cc2ccnn21 ZINC000253480249 352536663 /nfs/dbraw/zinc/53/66/63/352536663.db2.gz VQPCQEKYLMVEIO-LLVKDONJSA-N 0 0 289.295 0.123 40 0 CCABRN Cc1nn(CC(=O)N[C@@H](C)Cn2cncn2)c(C)c1C ZINC000019556551 348064672 /nfs/dbraw/zinc/06/46/72/348064672.db2.gz IMZAGBAJDAGJKP-VIFPVBQESA-N 0 0 276.344 0.605 40 0 CCABRN Cn1ccc(NC(=O)CN2CCC[C@H]2Cn2cccn2)n1 ZINC000019658888 348066540 /nfs/dbraw/zinc/06/65/40/348066540.db2.gz XTFCRCKTZOHWPO-LBPRGKRZSA-N 0 0 288.355 0.720 40 0 CCABRN Cn1cc(CN2CCO[C@@H](C(=O)NC3CCCC3)C2)cn1 ZINC000019747729 348069229 /nfs/dbraw/zinc/06/92/29/348069229.db2.gz OTKBPQXFZJGGAS-CQSZACIVSA-N 0 0 292.383 0.680 40 0 CCABRN CSc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 ZINC000014608466 348036524 /nfs/dbraw/zinc/03/65/24/348036524.db2.gz KXJRSLBVUJTOHI-UHFFFAOYSA-N 0 0 293.352 0.627 40 0 CCABRN CCCc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 ZINC000014608462 348036538 /nfs/dbraw/zinc/03/65/38/348036538.db2.gz RLOOGHAJWPIITG-UHFFFAOYSA-N 0 0 289.339 0.858 40 0 CCABRN COC(=O)/C=C/NC(=O)c1ccccc1C(=O)OC ZINC000016979361 348051805 /nfs/dbraw/zinc/05/18/05/348051805.db2.gz JCCGXBSLRZAEQR-BQYQJAHWSA-N 0 0 263.249 0.890 40 0 CCABRN Cc1nnc(NC(=O)CCC(=O)N2CCN(C)CC2)s1 ZINC000027912478 348103373 /nfs/dbraw/zinc/10/33/73/348103373.db2.gz OFTCZMVSLWGCTO-UHFFFAOYSA-N 0 0 297.384 0.339 40 0 CCABRN Cn1c2[nH]c(C=Cc3ccccn3)nc2c(=O)n(C)c1=O ZINC000008616169 282587519 /nfs/dbraw/zinc/58/75/19/282587519.db2.gz RPFZUKZIQPCLPY-SREVYHEPSA-N 0 0 283.291 0.526 40 0 CCABRN CCCNC(=O)CNS(=O)(=O)c1ccccc1 ZINC000032551897 348134092 /nfs/dbraw/zinc/13/40/92/348134092.db2.gz VWAYHFWNTZFUKL-UHFFFAOYSA-N 0 0 256.327 0.491 40 0 CCABRN CNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000033703259 348147492 /nfs/dbraw/zinc/14/74/92/348147492.db2.gz KOOFBDXJXNCXMI-UHFFFAOYSA-N 0 0 294.735 0.991 40 0 CCABRN CN(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000042210305 348269865 /nfs/dbraw/zinc/26/98/65/348269865.db2.gz UKVDFIWLZCWQAA-NEPJUHHUSA-N 0 0 289.784 0.930 40 0 CCABRN COc1cccc(C[NH2+]CCN(C)C)c1OCC(=O)[O-] ZINC000062718552 348669060 /nfs/dbraw/zinc/66/90/60/348669060.db2.gz JBIOIBICLRYJTM-UHFFFAOYSA-N 0 0 282.340 0.810 40 0 CCABRN CNC(=O)C1CCN(C(=O)c2cscn2)CC1 ZINC000062660323 348669235 /nfs/dbraw/zinc/66/92/35/348669235.db2.gz JXKSCRBCRHJHEU-UHFFFAOYSA-N 0 0 253.327 0.741 40 0 CCABRN CC(C)CCNC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000068739419 348819783 /nfs/dbraw/zinc/81/97/83/348819783.db2.gz GWGUPRHKKJJNRE-WVKUQDAKSA-N 0 0 290.363 0.956 40 0 CCABRN Cc1nnc(Sc2c(N)cc(C(N)=O)cc2Cl)n1N ZINC000070462524 348891420 /nfs/dbraw/zinc/89/14/20/348891420.db2.gz DUXWBSBLJWBQEI-UHFFFAOYSA-N 0 0 298.759 0.786 40 0 CCABRN CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2C)c1 ZINC000072366539 348921055 /nfs/dbraw/zinc/92/10/55/348921055.db2.gz NKTJBNZECNFALA-CQSZACIVSA-N 0 0 275.352 0.881 40 0 CCABRN Cc1ccccc1OCC(=O)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162324 349025488 /nfs/dbraw/zinc/02/54/88/349025488.db2.gz KGZARMMZBDDYTI-QWRGUYRKSA-N 0 0 261.277 0.900 40 0 CCABRN Cc1noc(C)c1CCC(=O)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162226 349025640 /nfs/dbraw/zinc/02/56/40/349025640.db2.gz LMQLHPHVMZEYBS-MWLCHTKSSA-N 0 0 264.281 0.750 40 0 CCABRN Cc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)c(C)c1 ZINC000104303343 185960787 /nfs/dbraw/zinc/96/07/87/185960787.db2.gz LMROQXCTBDFCFA-UHFFFAOYSA-N 0 0 292.364 0.444 40 0 CCABRN CSc1nc(=O)n([C@@H](C)C(C)(C)C)c(=O)n1N ZINC000255190093 352542119 /nfs/dbraw/zinc/54/21/19/352542119.db2.gz UYZZTKSODLHKEP-LURJTMIESA-N 0 0 258.347 0.448 40 0 CCABRN O=C(C1CCOCC1)N1CCC2(CNC(=O)C2)CC1 ZINC000091409220 180148449 /nfs/dbraw/zinc/14/84/49/180148449.db2.gz XMMMYBJKNNUEQH-UHFFFAOYSA-N 0 0 266.341 0.542 40 0 CCABRN O=C(Nc1ccccc1)N1CC[NH2+]C[C@]2(CNC(=O)C2)C1 ZINC000107179906 186161840 /nfs/dbraw/zinc/16/18/40/186161840.db2.gz YOIIIAJKLVIOON-OAHLLOKOSA-N 0 0 288.351 0.630 40 0 CCABRN COc1cccc(CN2CC[C@@H]3OCCN(C)[C@H]3C2)n1 ZINC000108535569 186221627 /nfs/dbraw/zinc/22/16/27/186221627.db2.gz LJOHXTSIIWNQAK-KBPBESRZSA-N 0 0 277.368 0.995 40 0 CCABRN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@]3(CO)O2)cc1 ZINC000169694053 350838488 /nfs/dbraw/zinc/83/84/88/350838488.db2.gz PKBOQYMJBKCFPT-ZWUHOBOKSA-N 0 0 285.299 0.800 40 0 CCABRN COC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@@H]1C(=O)C21CC1 ZINC000005812517 290917906 /nfs/dbraw/zinc/91/79/06/290917906.db2.gz FCSWUOPCGHYPLE-QPUJVOFHSA-N 0 0 266.249 0.149 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)c2ccc(OC)cc2)[C@H](O)[C@@H]1O ZINC000225507636 352006938 /nfs/dbraw/zinc/00/69/38/352006938.db2.gz PEWMMRVTFCVFPF-ZRJCITRHSA-N 0 0 295.335 0.182 40 0 biogenic,in-vitro CCABRN CCOC(=O)C(F)(F)[S@@](=O)c1ncccn1 ZINC000217577874 351949120 /nfs/dbraw/zinc/94/91/20/351949120.db2.gz GXSMPQSSKDDVKS-INIZCTEOSA-N 0 0 250.226 0.740 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218028127 351953638 /nfs/dbraw/zinc/95/36/38/351953638.db2.gz AGHDKOQXGORWCF-NHCYSSNCSA-N 0 0 269.322 0.369 40 0 CCABRN COC[C@H](C)NC(=O)c1cc(N2CCOCC2)on1 ZINC000224081736 351995594 /nfs/dbraw/zinc/99/55/94/351995594.db2.gz KLHUMLNRIQVSKZ-VIFPVBQESA-N 0 0 269.301 0.276 40 0 CCABRN CCNC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O ZINC000224265557 351997166 /nfs/dbraw/zinc/99/71/66/351997166.db2.gz XGCPZIRIDDSKNG-UHFFFAOYSA-N 0 0 284.381 0.893 40 0 CCABRN O=C1CCCN1CCNC(=S)Nc1cccnc1 ZINC000225812873 352015764 /nfs/dbraw/zinc/01/57/64/352015764.db2.gz ULKVWODJDSUITL-UHFFFAOYSA-N 0 0 264.354 0.990 40 0 CCABRN Cc1cc(C)nc(NC(=S)NCCN2CCOCC2)n1 ZINC000225906167 352017791 /nfs/dbraw/zinc/01/77/91/352017791.db2.gz XEAMFBYJXKWMEY-UHFFFAOYSA-N 0 0 295.412 0.712 40 0 CCABRN COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(C)S3(=O)=O)cc1 ZINC000225947374 352018532 /nfs/dbraw/zinc/01/85/32/352018532.db2.gz UNIRAFYQAFEOTD-NOZJJQNGSA-N 0 0 296.348 0.668 40 0 CCABRN Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(CO)C=C[C@@H]2O1 ZINC000226628320 352031148 /nfs/dbraw/zinc/03/11/48/352031148.db2.gz GECUPEFDFNABPH-QCQGSNGOSA-N 0 0 285.299 0.800 40 0 CCABRN CS(=O)(=O)NCC[C@H]1CN(CC2CC2)Cc2cncn21 ZINC000247551638 352420529 /nfs/dbraw/zinc/42/05/29/352420529.db2.gz WBAIKEMEKKQEQG-LBPRGKRZSA-N 0 0 298.412 0.589 40 0 CCABRN CN1Cc2ccnn2[C@@H](CC(=O)N2CCOCC2)C1 ZINC000248022221 352430072 /nfs/dbraw/zinc/43/00/72/352430072.db2.gz JXNCJIDMNOBUSO-LBPRGKRZSA-N 0 0 264.329 0.119 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1COCCN1C(=O)C1CC1 ZINC000257253268 352551663 /nfs/dbraw/zinc/55/16/63/352551663.db2.gz JYEVEOWKXOLFLZ-VIFPVBQESA-N 0 0 299.352 0.123 40 0 CCABRN CN(C)S(=O)(=O)N(C)[C@@H]1CCCN(c2ccccn2)C1 ZINC000257269417 352551971 /nfs/dbraw/zinc/55/19/71/352551971.db2.gz MPWIQNFPGWSCFH-GFCCVEGCSA-N 0 0 298.412 0.789 40 0 CCABRN CNc1nccnc1[C@H]1CN(c2ncccn2)CCO1 ZINC000257276306 352552635 /nfs/dbraw/zinc/55/26/35/352552635.db2.gz NTDNVXDPQXUWSC-SNVBAGLBSA-N 0 0 272.312 0.886 40 0 CCABRN CN1C[C@@H](CO)CC12CN(C(=O)[C@H]1CCCS1)C2 ZINC000585093771 359246501 /nfs/dbraw/zinc/24/65/01/359246501.db2.gz FAMQIXYKJSGHSV-WDEREUQCSA-N 0 0 270.398 0.407 40 0 CCABRN COC[C@H]1CCn2nccc2CN1S(C)(=O)=O ZINC000585098308 359247799 /nfs/dbraw/zinc/24/77/99/359247799.db2.gz VUMQKFKLHAGCHP-SNVBAGLBSA-N 0 0 259.331 0.063 40 0 CCABRN CN(C)C(=O)C[C@H]1C[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]2O1 ZINC000585109113 359249519 /nfs/dbraw/zinc/24/95/19/359249519.db2.gz WQRCFGPYYCFCIX-BEZKJRAVSA-N 0 0 298.358 0.829 40 0 CCABRN Cc1ccc(CCC(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)o1 ZINC000585286044 359261006 /nfs/dbraw/zinc/26/10/06/359261006.db2.gz HZVYDQNQNJHFEI-BZPMIXESSA-N 0 0 283.324 0.100 40 0 CCABRN O=C(C=Cc1c[nH]cn1)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000585291306 359263751 /nfs/dbraw/zinc/26/37/51/359263751.db2.gz OWSLIOSRJYJWCI-SSCGWBPZSA-N 0 0 287.323 0.500 40 0 CCABRN C[C@H]1OCC[C@@H]1[S@@](=O)CC(=O)N1CCCCC1 ZINC000179105159 189170178 /nfs/dbraw/zinc/17/01/78/189170178.db2.gz RETPAQJCPWPQKY-RLFDGXBXSA-N 0 0 259.371 0.925 40 0 CCABRN CCC[C@H](C)NC(=O)CN(C)S(=O)(=O)CC ZINC000225959517 283827868 /nfs/dbraw/zinc/82/78/68/283827868.db2.gz JBXJZZSTNXWSBB-VIFPVBQESA-N 0 0 250.364 0.573 40 0 CCABRN CO[C@H]1CN(C(=O)Cc2nonc2C)CC[C@@]12CCCO2 ZINC000257200003 190010873 /nfs/dbraw/zinc/01/08/73/190010873.db2.gz ABPHJCDBNMPWSJ-JSGCOSHPSA-N 0 0 295.339 0.717 40 0 CCABRN Cc1nc(CCC(=O)[O-])cc(C2CC[NH+](CCO)CC2)n1 ZINC000257218967 190013640 /nfs/dbraw/zinc/01/36/40/190013640.db2.gz DFARHDGCNHIPAX-UHFFFAOYSA-N 0 0 293.367 0.974 40 0 CCABRN CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O ZINC000257225448 190015659 /nfs/dbraw/zinc/01/56/59/190015659.db2.gz FGGLXZCMZYAYGV-NDBYEHHHSA-N 0 0 251.282 0.064 40 0 CCABRN Cc1cnn(CC(=O)N2CC[C@@H](c3cc[nH]n3)C2)c1 ZINC000257252546 190020503 /nfs/dbraw/zinc/02/05/03/190020503.db2.gz JVEAALRFODKAPJ-LLVKDONJSA-N 0 0 259.313 0.931 40 0 CCABRN Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257246495 190019247 /nfs/dbraw/zinc/01/92/47/190019247.db2.gz IUIJRCZZNMKRAN-ZFWWWQNUSA-N 0 0 293.367 0.711 40 0 CCABRN CS(=O)(=O)N1CC[C@H](Cc2cccc(NCCO)n2)C1 ZINC000257256941 190021444 /nfs/dbraw/zinc/02/14/44/190021444.db2.gz KNLZEIAYYNFJCT-LLVKDONJSA-N 0 0 299.396 0.310 40 0 CCABRN CNCc1nc([C@H]2CC(=O)N(C)C2)cc(N(C)C)n1 ZINC000257260194 190022150 /nfs/dbraw/zinc/02/21/50/190022150.db2.gz LBSQIJIUGIEUNF-VIFPVBQESA-N 0 0 263.345 0.208 40 0 CCABRN Cn1nccc1CCC(=O)N1C[C@@H]2C[C@@H](O)C[C@@H]2C1 ZINC000257287489 190026812 /nfs/dbraw/zinc/02/68/12/190026812.db2.gz PQFIQQTXJZRPMV-PJXYFTJBSA-N 0 0 263.341 0.582 40 0 CCABRN CC(=O)N1CCC[C@H]1c1cnc(CCC(N)=O)cn1 ZINC000257286164 190027018 /nfs/dbraw/zinc/02/70/18/190027018.db2.gz PKNRKIQXGFSRBP-LBPRGKRZSA-N 0 0 262.313 0.578 40 0 CCABRN CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)C2CCCC2)C1 ZINC000257292687 190027635 /nfs/dbraw/zinc/02/76/35/190027635.db2.gz QMOMELIVIUUFPZ-ZDUSSCGKSA-N 0 0 295.383 0.230 40 0 CCABRN CO[C@H]1CN(C(=O)Cn2cc(C)cn2)CC[C@@]12CCCO2 ZINC000257289603 190027945 /nfs/dbraw/zinc/02/79/45/190027945.db2.gz PZJYWWHRIWCYGM-ZFWWWQNUSA-N 0 0 293.367 0.988 40 0 CCABRN CN1CCN(C(=O)C2CCCCC2)C[C@@H]1C(N)=O ZINC000257293926 190028809 /nfs/dbraw/zinc/02/88/09/190028809.db2.gz QRTFJOKCZIXAKT-LLVKDONJSA-N 0 0 253.346 0.195 40 0 CCABRN O=C(CCN1CCCC1=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257299434 190029303 /nfs/dbraw/zinc/02/93/03/190029303.db2.gz RQBDXNHMGBDTIS-WFASDCNBSA-N 0 0 296.367 0.141 40 0 CCABRN COc1ccccc1[C@H]1C[N@H+](CC(=O)[O-])CCN1C(C)=O ZINC000257310625 190032336 /nfs/dbraw/zinc/03/23/36/190032336.db2.gz UFXOKHMGAXMURH-CYBMUJFWSA-N 0 0 292.335 0.985 40 0 CCABRN Cc1nccc(C(=O)N2CCO[C@@H](c3cccc(N)n3)C2)n1 ZINC000257326829 190034845 /nfs/dbraw/zinc/03/48/45/190034845.db2.gz WYTRPDRPYPSAKX-CYBMUJFWSA-N 0 0 299.334 0.976 40 0 CCABRN O=C(CO)N1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1ncccn1 ZINC000257326893 190035127 /nfs/dbraw/zinc/03/51/27/190035127.db2.gz WZARGAJTZOWNSI-JHJVBQTASA-N 0 0 275.352 0.886 40 0 CCABRN Cc1c[nH]c([C@H]2CCN(S(=O)(=O)N(C)C)C2)n1 ZINC000257332167 190035760 /nfs/dbraw/zinc/03/57/60/190035760.db2.gz XWBFZCLOAALYRR-VIFPVBQESA-N 0 0 258.347 0.314 40 0 CCABRN Cc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c(O)c1 ZINC000257342547 190036812 /nfs/dbraw/zinc/03/68/12/190036812.db2.gz ZPEFXKTVMRZBJF-CKYFFXLPSA-N 0 0 251.282 0.315 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2CC2(O)CCOCC2)n1 ZINC000257342839 190037799 /nfs/dbraw/zinc/03/77/99/190037799.db2.gz ZQIMDYKYFKGRCT-LBPRGKRZSA-N 0 0 281.356 0.633 40 0 CCABRN C[C@@H](c1nnnn1C(C)(C)C)N1CCN(C)CC1 ZINC000019459916 296246790 /nfs/dbraw/zinc/24/67/90/296246790.db2.gz AYJJOHJZCGMLAZ-JTQLQIEISA-N 0 0 252.366 0.737 40 0 CCABRN O=C(c1ncccn1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257297497 296306281 /nfs/dbraw/zinc/30/62/81/296306281.db2.gz RHMVXMDZIQNDNO-JTQLQIEISA-N 0 0 259.269 0.413 40 0 CCABRN CC(C)n1nc(CN2CCCC2=O)c2c1CN(CCO)C2 ZINC000096259182 256836454 /nfs/dbraw/zinc/83/64/54/256836454.db2.gz BYSMMIBUSJLOHN-UHFFFAOYSA-N 0 0 292.383 0.894 40 0 CCABRN CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O)O1 ZINC000022057800 388797046 /nfs/dbraw/zinc/79/70/46/388797046.db2.gz KEJGAYKWRDILTF-LOLPMWEVSA-N 0 0 260.286 0.375 40 0 in-vitro CCABRN c1nc2nc(N3CCOCC3)nc(N3CCOCC3)c2[nH]1 ZINC000005479640 388762302 /nfs/dbraw/zinc/76/23/02/388762302.db2.gz QOMAEQWURQWFMP-UHFFFAOYSA-N 0 0 290.327 0.026 40 0 CCABRN O=CN1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000010284910 388766894 /nfs/dbraw/zinc/76/68/94/388766894.db2.gz DRGULBYNSOAHOF-UHFFFAOYSA-N 0 0 286.328 0.430 40 0 CCABRN C[C@@H]1CN(C(=O)Cn2ncc3cccn3c2=O)C[C@H](C)O1 ZINC000012156314 388778429 /nfs/dbraw/zinc/77/84/29/388778429.db2.gz KFPKLFTVMCZBHS-PHIMTYICSA-N 0 0 290.323 0.132 40 0 CCABRN CCc1nn(CC(N)=O)c(=O)c2cc3sccc3n21 ZINC000012115284 388778942 /nfs/dbraw/zinc/77/89/42/388778942.db2.gz MBFJZWQGDCIJKR-UHFFFAOYSA-N 0 0 276.321 0.758 40 0 CCABRN O=c1n(CN2CCC[C@@H](O)C2)nc2c3ccccc3ncn12 ZINC000012181774 388780055 /nfs/dbraw/zinc/78/00/55/388780055.db2.gz RCIVDZMOSIIYBI-LLVKDONJSA-N 0 0 299.334 0.458 40 0 CCABRN OCc1nnc2sc(-c3ccccc3CO)nn12 ZINC000041126812 388861491 /nfs/dbraw/zinc/86/14/91/388861491.db2.gz LWKWIHDQPYPMIL-UHFFFAOYSA-N 0 0 262.294 0.837 40 0 CCABRN O=c1c(Cl)c[nH]cc1S(=O)(=O)N1CCOCC1 ZINC000072210775 388960353 /nfs/dbraw/zinc/96/03/53/388960353.db2.gz XFMPMRSNFLQYPE-UHFFFAOYSA-N 0 0 278.717 0.462 40 0 CCABRN COc1c(Br)cncc1S(N)(=O)=O ZINC000072210821 388960771 /nfs/dbraw/zinc/96/07/71/388960771.db2.gz GVLFZIQSIGBMGM-UHFFFAOYSA-N 0 0 267.104 0.500 40 0 CCABRN CNc1nccnc1[C@@H]1CCCN1S(C)(=O)=O ZINC000072381700 388961459 /nfs/dbraw/zinc/96/14/59/388961459.db2.gz FBCLSOLLIKYCGC-QMMMGPOBSA-N 0 0 256.331 0.615 40 0 CCABRN Cc1cc(N2CCC[C@@H](c3cc(=O)[nH]c(N)n3)C2)ncn1 ZINC000072366680 388961488 /nfs/dbraw/zinc/96/14/88/388961488.db2.gz KTTNICSJVRULQF-SNVBAGLBSA-N 0 0 286.339 0.835 40 0 CCABRN CN1CCC[C@@H]1c1nnc2n1CCN(c1ncccn1)C2 ZINC000072373974 388961597 /nfs/dbraw/zinc/96/15/97/388961597.db2.gz VHFOETSWHHQXRB-LLVKDONJSA-N 0 0 285.355 0.855 40 0 CCABRN CCOc1cc(C[NH2+]CCO)ccc1OCC(=O)[O-] ZINC000062717018 388938745 /nfs/dbraw/zinc/93/87/45/388938745.db2.gz FDALIJYQIVITSF-UHFFFAOYSA-N 0 0 269.297 0.631 40 0 CCABRN O=C1OC[C@]2(CO)S[C@@H](c3ccccc3)N[C@H]12 ZINC000090727147 389021647 /nfs/dbraw/zinc/02/16/47/389021647.db2.gz BFOKIVXRLAGCCU-SCVCMEIPSA-N 0 0 251.307 0.678 40 0 CCABRN C[C@H]1c2ncc(Cn3cncn3)n2CCN1[C@@H]1CCOC1 ZINC000096201287 389051382 /nfs/dbraw/zinc/05/13/82/389051382.db2.gz LOKCBFVXKHNIPH-NWDGAFQWSA-N 0 0 288.355 0.688 40 0 CCABRN CN1c2ccccc2[C@@]2(C[C@@H]2C(=O)N2CCN(C)CC2)C1=O ZINC000096243435 389055532 /nfs/dbraw/zinc/05/55/32/389055532.db2.gz ZQPSFPPUPJAMER-CXAGYDPISA-N 0 0 299.374 0.695 40 0 CCABRN CCN1CCNC(=O)C12CCN(Cc1nccn1C)CC2 ZINC000096230146 389055588 /nfs/dbraw/zinc/05/55/88/389055588.db2.gz BSYOCOHOBKHYQT-UHFFFAOYSA-N 0 0 291.399 0.206 40 0 CCABRN O=C([C@@H]1C[C@@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 ZINC000096243405 389055665 /nfs/dbraw/zinc/05/56/65/389055665.db2.gz MFAFZUOQAPAEMQ-LRDDRELGSA-N 0 0 286.331 0.880 40 0 CCABRN O=C(Nc1ccccc1)N1C[C@H]2CNC(=O)[C@@]2(F)C1 ZINC000096261730 389057951 /nfs/dbraw/zinc/05/79/51/389057951.db2.gz VKRRHLZCNVUDET-NOZJJQNGSA-N 0 0 263.272 0.988 40 0 CCABRN C[C@H](O)[C@](Cl)(I)S(C)(=O)=O ZINC000096520039 389063149 /nfs/dbraw/zinc/06/31/49/389063149.db2.gz ITFDULIGWGOEAZ-IMJSIDKUSA-N 0 0 298.529 0.739 40 0 CCABRN CS(=O)(=O)C[C@]1(c2ccccc2F)OC[C@@H](CO)O1 ZINC000096531699 389065569 /nfs/dbraw/zinc/06/55/69/389065569.db2.gz LVXDHBJWHDLWGL-SKDRFNHKSA-N 0 0 290.312 0.431 40 0 CCABRN [NH3+]C[C@@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218000095 389135685 /nfs/dbraw/zinc/13/56/85/389135685.db2.gz AHZUOEZKXVJPIY-ONGXEEELSA-N 0 0 289.740 0.916 40 0 CCABRN CCOC[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O ZINC000252514837 389264677 /nfs/dbraw/zinc/26/46/77/389264677.db2.gz FBECYBTWPPWKOZ-MJBXVCDLSA-N 0 0 299.392 0.940 40 0 CCABRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C[NH3+])cc1 ZINC000252515473 389265284 /nfs/dbraw/zinc/26/52/84/389265284.db2.gz KHRKXHRBEPVVQH-WOPDTQHZSA-N 0 0 254.355 0.162 40 0 CCABRN CS(=O)(=O)N(CCCC(N)=O)c1ccccc1 ZINC000408625015 389375325 /nfs/dbraw/zinc/37/53/25/389375325.db2.gz HRAAAZWQIYDUGE-UHFFFAOYSA-N 0 0 256.327 0.718 40 0 CCABRN CC(C)COc1ccc(NC(=O)C(=O)NCCO)cc1 ZINC000408708458 389375810 /nfs/dbraw/zinc/37/58/10/389375810.db2.gz ICKVJLMWPNVYTF-UHFFFAOYSA-N 0 0 280.324 0.768 40 0 CCABRN CN1C(=O)c2ccccc2O[C@H]2CN(C3COC3)C[C@H]21 ZINC000514289719 390466091 /nfs/dbraw/zinc/46/60/91/390466091.db2.gz NTDDETCQPPCETH-OCCSQVGLSA-N 0 0 274.320 0.603 40 0 biogenic,in-vitro CCABRN Cc1nc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)sc1C ZINC000575421119 390839514 /nfs/dbraw/zinc/83/95/14/390839514.db2.gz IFBDJVXPRTYPGR-HTQZYQBOSA-N 0 0 287.366 0.455 40 0 CCABRN CCOC(=O)c1cn(C)nc1COCCN1CCOCC1 ZINC000575440951 390840556 /nfs/dbraw/zinc/84/05/56/390840556.db2.gz CZPBPAMPILCGJT-UHFFFAOYSA-N 0 0 297.355 0.446 40 0 CCABRN O=C(c1ccccc1)N(CCCO)[C@H]1CCS(=O)(=O)C1 ZINC000217411221 130760292 /nfs/dbraw/zinc/76/02/92/130760292.db2.gz SBHGNZVYVXESIF-ZDUSSCGKSA-N 0 0 297.376 0.698 40 0 CCABRN COC(=O)CN1CCO[C@H](COc2ccccc2OC)C1 ZINC000217490637 397434318 /nfs/dbraw/zinc/43/43/18/397434318.db2.gz URJUACRLYMSTOY-LBPRGKRZSA-N 0 0 295.335 0.948 40 0 CCABRN CO[C@@H]1Cn2nccc2CN(C(=O)c2ccncn2)C1 ZINC000247838394 285869713 /nfs/dbraw/zinc/86/97/13/285869713.db2.gz JZGTYHLPPBUZDX-NSHDSACASA-N 0 0 273.296 0.344 40 0 CCABRN C[C@H]1CC(=C2N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 ZINC000104201327 299699511 /nfs/dbraw/zinc/69/95/11/299699511.db2.gz IQQQUQQHKQYILQ-ZVKNJLOASA-N 0 0 250.298 0.607 40 0 CCABRN COc1ccc2[nH]c3c(c2c1)c(=O)n(C)c(=O)n3C ZINC000001582778 286385427 /nfs/dbraw/zinc/38/54/27/286385427.db2.gz FDXMXZPUBSAWAY-UHFFFAOYSA-N 0 0 259.265 0.727 40 0 CCABRN CCOC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] ZINC000004693899 169999923 /nfs/dbraw/zinc/99/99/23/169999923.db2.gz DFZJKQVNUNPEIT-UHFFFAOYSA-N 0 0 284.218 0.870 40 0 CCABRN CC1(C)OC[C@@H]([C@@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)O1 ZINC000005455034 170100568 /nfs/dbraw/zinc/10/05/68/170100568.db2.gz JWWCLCNPTZHVLF-WYCDGMCDSA-N 0 0 260.286 0.375 40 0 CCABRN O=C(Nc1ccccc1)O[C@H]1CS(=O)(=O)C[C@H]1O ZINC000005900959 170152675 /nfs/dbraw/zinc/15/26/75/170152675.db2.gz VVECKUBWGJZVNX-ZJUUUORDSA-N 0 0 271.294 0.393 40 0 CCABRN O=C([O-])[C@@H](CC(=O)Nc1ccc(Cl)cc1)[NH2+]CCO ZINC000006495275 170207130 /nfs/dbraw/zinc/20/71/30/170207130.db2.gz YGTBNXUBFFPHCJ-SNVBAGLBSA-N 0 0 286.715 0.704 40 0 CCABRN CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1 ZINC000006594434 170217549 /nfs/dbraw/zinc/21/75/49/170217549.db2.gz XROVJBOIJONGPI-QMMMGPOBSA-N 0 0 274.317 0.629 40 0 CCABRN O=C1C[C@H](n2nnnc2-c2ccccc2F)[C@H]2CO[C@@H]1O2 ZINC000006659621 170223046 /nfs/dbraw/zinc/22/30/46/170223046.db2.gz AEPKVZHEZGHCIT-UFGOTCBOSA-N 0 0 290.254 0.735 40 0 CCABRN COCCN(C)S(=O)(=O)c1csc(C(N)=O)c1 ZINC000006681463 170225733 /nfs/dbraw/zinc/22/57/33/170225733.db2.gz AZRCDRLXJJCNHA-UHFFFAOYSA-N 0 0 278.355 0.114 40 0 CCABRN Cc1sc(C(N)=O)cc1S(=O)(=O)N1CCOCC1 ZINC000006679780 170225958 /nfs/dbraw/zinc/22/59/58/170225958.db2.gz KBAAYQAZRPNTBO-UHFFFAOYSA-N 0 0 290.366 0.176 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)Cc2ccccc2)n1 ZINC000008053688 170316597 /nfs/dbraw/zinc/31/65/97/170316597.db2.gz BFRZFFQBAPNEDK-UHFFFAOYSA-N 0 0 290.352 0.749 40 0 CCABRN COc1cc(C=O)ccc1OC(=O)C[C@H]1NC(=O)NC1=O ZINC000008470923 170337089 /nfs/dbraw/zinc/33/70/89/170337089.db2.gz SDTHSEGLDNDNGY-MRVPVSSYSA-N 0 0 292.247 0.011 40 0 CCABRN COc1ccccc1NC(=O)CN1CCNC1=S ZINC000008496149 170338072 /nfs/dbraw/zinc/33/80/72/170338072.db2.gz GXCAZODCIIQMOM-UHFFFAOYSA-N 0 0 265.338 0.824 40 0 CCABRN CCNC(=O)C(=O)NCCc1ccc(OC)cc1 ZINC000009994520 170393182 /nfs/dbraw/zinc/39/31/82/170393182.db2.gz FBQBMZJVRMKXOI-UHFFFAOYSA-N 0 0 250.298 0.490 40 0 CCABRN C[C@@H](O)NC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000010372489 170405806 /nfs/dbraw/zinc/40/58/06/170405806.db2.gz BZITXBLFILGXMI-BDAKNGLRSA-N 0 0 264.281 0.200 40 0 CCABRN Cc1ccnn1CCNC(=O)c1cnc2ccccn2c1=O ZINC000012181767 170472016 /nfs/dbraw/zinc/47/20/16/170472016.db2.gz PATBXAQOOYXYQT-UHFFFAOYSA-N 0 0 297.318 0.629 40 0 CCABRN CNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O ZINC000019946392 170936744 /nfs/dbraw/zinc/93/67/44/170936744.db2.gz PZHMBOMKEWBFAG-UHFFFAOYSA-N 0 0 256.327 0.507 40 0 CCABRN Cc1cccc(C)c1N(CC(N)=O)S(C)(=O)=O ZINC000022273682 171383694 /nfs/dbraw/zinc/38/36/94/171383694.db2.gz WXYGOIHZZDYARK-UHFFFAOYSA-N 0 0 256.327 0.555 40 0 CCABRN O=C([O-])[C@H](CC(=O)Nc1cccc(F)c1)N1CC[NH2+]CC1 ZINC000022592993 171393260 /nfs/dbraw/zinc/39/32/60/171393260.db2.gz TXYGTYBQBXNEGR-LBPRGKRZSA-N 0 0 295.314 0.513 40 0 CCABRN COC(=O)CCN(C(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000032641509 171741788 /nfs/dbraw/zinc/74/17/88/171741788.db2.gz NHHHGMSILSDFAZ-SNVBAGLBSA-N 0 0 291.369 0.221 40 0 CCABRN CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000037868595 173814727 /nfs/dbraw/zinc/81/47/27/173814727.db2.gz RDLZNCHACVMZLT-UHFFFAOYSA-N 0 0 266.301 0.150 40 0 CCABRN CCC(=O)Nc1cccc(N2C[C@@H](C(N)=O)CC2=O)c1 ZINC000045953888 175388931 /nfs/dbraw/zinc/38/89/31/175388931.db2.gz XBDQBYRXGFDQKJ-VIFPVBQESA-N 0 0 275.308 0.873 40 0 CCABRN CC(C)(C)OC(=O)NCC(=O)O[C@@H]1CC(=O)NC1=O ZINC000064219656 175690742 /nfs/dbraw/zinc/69/07/42/175690742.db2.gz UDFXSYDXTJTWLG-ZCFIWIBFSA-N 0 0 272.257 0.310 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2cccnc2)C[C@@H](O)[C@H]1O)C1CC1 ZINC000072321585 176368669 /nfs/dbraw/zinc/36/86/69/176368669.db2.gz YSNURBIPEQTNOA-FDYHWXHSSA-N 0 0 262.309 0.186 40 0 biogenic,in-vitro CCABRN CS(=O)(=O)N1CC=C[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000072324214 176369554 /nfs/dbraw/zinc/36/95/54/176369554.db2.gz VDEVELHVZZXDMV-GFCCVEGCSA-N 0 0 298.339 0.642 40 0 CCABRN Nc1nccc([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 ZINC000072363959 176378736 /nfs/dbraw/zinc/37/87/36/176378736.db2.gz FMUWLGJPBIHXDC-JTQLQIEISA-N 0 0 284.323 0.869 40 0 CCABRN Cc1cncc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 ZINC000072364009 176378909 /nfs/dbraw/zinc/37/89/09/176378909.db2.gz QMLFMEWKPKFYPN-NSHDSACASA-N 0 0 284.385 0.771 40 0 CCABRN Cn1cc(S(=O)(=O)N2CCC[C@H]2c2cc[nH]n2)cn1 ZINC000072364559 176379319 /nfs/dbraw/zinc/37/93/19/176379319.db2.gz YNASIABLPGBWKE-NSHDSACASA-N 0 0 281.341 0.669 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(N3CCC[C@@H]3CO)n2)C1 ZINC000072365234 176380409 /nfs/dbraw/zinc/38/04/09/176380409.db2.gz CBBPIEASYNOHBS-CYBMUJFWSA-N 0 0 290.367 0.692 40 0 CCABRN CC(=O)N1CCN(CC(N)=O)[C@H](c2ccccc2)C1 ZINC000072366595 176382056 /nfs/dbraw/zinc/38/20/56/176382056.db2.gz XVCJTRXHZJQFAZ-ZDUSSCGKSA-N 0 0 261.325 0.377 40 0 CCABRN CN(C)C(=O)[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072368508 176383771 /nfs/dbraw/zinc/38/37/71/176383771.db2.gz FUKWEMFGQUQEEL-JTQLQIEISA-N 0 0 264.329 0.361 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)C2CCCC2)CCO1 ZINC000072379274 176385934 /nfs/dbraw/zinc/38/59/34/176385934.db2.gz QLVUAIOOGGUQLD-CYBMUJFWSA-N 0 0 254.330 0.540 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)CCc2ccccc2)CCO1 ZINC000072379480 176386538 /nfs/dbraw/zinc/38/65/38/176386538.db2.gz SENRNAJGGHBKDC-OAHLLOKOSA-N 0 0 276.336 0.722 40 0 CCABRN CC(C)n1nccc1CN1CCO[C@](C)(C(N)=O)C1 ZINC000072379932 176387167 /nfs/dbraw/zinc/38/71/67/176387167.db2.gz HTJVJPDDWDPRQJ-ZDUSSCGKSA-N 0 0 266.345 0.540 40 0 CCABRN Nc1nc([C@H]2CCCN2C(=O)CO)cc(C(F)(F)F)n1 ZINC000072380938 176387301 /nfs/dbraw/zinc/38/73/01/176387301.db2.gz VKDNXNLGSXFDCI-SSDOTTSWSA-N 0 0 290.245 0.733 40 0 CCABRN O=C([C@H]1CCN(c2cccnn2)C1)N1CCOCC1 ZINC000072381144 176387627 /nfs/dbraw/zinc/38/76/27/176387627.db2.gz UGRKVSYWYGTOFE-NSHDSACASA-N 0 0 262.313 0.162 40 0 CCABRN Cc1nc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)no1 ZINC000072386242 176391637 /nfs/dbraw/zinc/39/16/37/176391637.db2.gz HPSCJGYFRJQCQT-SECBINFHSA-N 0 0 297.340 0.637 40 0 CCABRN CS(=O)(=O)N1CCC[C@H]1c1cccc(NCCO)n1 ZINC000072386587 176392306 /nfs/dbraw/zinc/39/23/06/176392306.db2.gz WBYKYXCSROAGAX-NSHDSACASA-N 0 0 285.369 0.582 40 0 CCABRN NC(=O)c1c[nH]nc1[C@H]1CCCN1C(=O)c1cnccn1 ZINC000072388619 176393239 /nfs/dbraw/zinc/39/32/39/176393239.db2.gz XFDQVYYIJDFSMH-SNVBAGLBSA-N 0 0 286.295 0.276 40 0 CCABRN Cc1nc(C(=O)N2CCC[C@H]2c2n[nH]cc2C(N)=O)co1 ZINC000072388656 176393302 /nfs/dbraw/zinc/39/33/02/176393302.db2.gz RGFRYVVNJWRZNJ-JTQLQIEISA-N 0 0 289.295 0.782 40 0 CCABRN CC(C)C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072395198 176394343 /nfs/dbraw/zinc/39/43/43/176394343.db2.gz QNZFWKFYRPNBOZ-JTQLQIEISA-N 0 0 278.356 0.808 40 0 CCABRN CC(C)(C)CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000222559540 544821194 /nfs/dbraw/zinc/82/11/94/544821194.db2.gz XDODNIQZFBJEBQ-SNVBAGLBSA-N 0 0 276.402 0.820 40 0 CCABRN Cc1ccc(S(=O)(=O)NCCNC(=O)C2CC2)cc1 ZINC000025872551 262362871 /nfs/dbraw/zinc/36/28/71/262362871.db2.gz VWHZQGSFSYCEOJ-UHFFFAOYSA-N 0 0 282.365 0.800 40 0 CCABRN COC(=O)/C=c1/sc2n(c1=O)CCc1ccccc1N=2 ZINC000006639933 277047895 /nfs/dbraw/zinc/04/78/95/277047895.db2.gz DVIRHBRBDZCRNU-DHZHZOJOSA-N 0 0 288.328 0.371 40 0 CCABRN COC(=O)/C=c1/sc2n(c1=O)[C@H](C)c1ccccc1N=2 ZINC000005722428 277306826 /nfs/dbraw/zinc/30/68/26/277306826.db2.gz XVZYOHGUODQRAW-XAPLUZPNSA-N 0 0 288.328 0.737 40 0 CCABRN CC(=O)N1CCC[C@@]1(C(=O)N1CCCC1)c1cnccn1 ZINC000257315335 278018163 /nfs/dbraw/zinc/01/81/63/278018163.db2.gz VAWFKEDQSWHAES-HNNXBMFYSA-N 0 0 288.351 0.937 40 0 CCABRN CC(=O)N1CCC[C@H]1c1nccc(CNS(C)(=O)=O)n1 ZINC000257338741 278030960 /nfs/dbraw/zinc/03/09/60/278030960.db2.gz YYUGJTZYDXDMHC-NSHDSACASA-N 0 0 298.368 0.209 40 0 CCABRN CC(=O)Nc1nc2c(s1)CN(S(C)(=O)=O)CC2 ZINC000077142024 278214467 /nfs/dbraw/zinc/21/44/67/278214467.db2.gz GOSRSMXTJGBDAC-UHFFFAOYSA-N 0 0 275.355 0.419 40 0 CCABRN CC(=O)[C@@H](C)C(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=O)N[C@]12C ZINC000001855905 278223174 /nfs/dbraw/zinc/22/31/74/278223174.db2.gz OUQMTPPQUKTVHA-BLBGDKDGSA-N 0 0 296.327 0.193 40 0 CCABRN Cc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000002343954 278921584 /nfs/dbraw/zinc/92/15/84/278921584.db2.gz PFMMRNNHEYISFM-QWRGUYRKSA-N 0 0 282.390 0.855 40 0 CCABRN Cc1cccnc1N1CCCN(S(C)(=O)=O)CC1 ZINC000073633238 278972063 /nfs/dbraw/zinc/97/20/63/278972063.db2.gz MQTLAKONHIHBRA-UHFFFAOYSA-N 0 0 269.370 0.862 40 0 CCABRN CCS(=O)(=O)CCN1Cc2ccnn2C[C@@H](OC)C1 ZINC000253490138 279996220 /nfs/dbraw/zinc/99/62/20/279996220.db2.gz HPRJNSFORHLSCM-LBPRGKRZSA-N 0 0 287.385 0.148 40 0 CCABRN CC(C)[C@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368567 280189884 /nfs/dbraw/zinc/18/98/84/280189884.db2.gz JQPCUQINUOOTDL-HPENLJRUSA-N 0 0 264.325 0.527 40 0 CCABRN CN1C(=O)N(C)[C@@H]2[C@@H]1NC(=O)N2C1CCCCC1 ZINC000000129073 289843114 /nfs/dbraw/zinc/84/31/14/289843114.db2.gz JOOPIYAUHZWKQT-ZJUUUORDSA-N 0 0 252.318 0.994 40 0 CCABRN C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(N)=O ZINC000022051129 290154591 /nfs/dbraw/zinc/15/45/91/290154591.db2.gz PYZXYZOBPGPOFQ-WCBMZHEXSA-N 0 0 252.270 0.148 40 0 CCABRN COC[C@@H]1CC2(CO1)CCN(S(=O)(=O)N(C)C)CC2 ZINC000096105817 292860601 /nfs/dbraw/zinc/86/06/01/292860601.db2.gz OFVKHZRFODXHHH-NSHDSACASA-N 0 0 292.401 0.310 40 0 CCABRN [NH3+][C@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)[O-] ZINC000504573921 295332349 /nfs/dbraw/zinc/33/23/49/295332349.db2.gz BSPIELMLGWFUPR-GFCCVEGCSA-N 0 0 272.304 0.902 40 0 CCABRN Cn1cccc1[C@H]1NC(=O)[C@@H](c2cccn2C)NC1=O ZINC000001584135 302985390 /nfs/dbraw/zinc/98/53/90/302985390.db2.gz OXEWTIZRMDWLBU-VXGBXAGGSA-N 0 0 272.308 0.392 40 0 CCABRN O=S1(=O)C[C@@H]2N[C@@H](C(Cl)(Cl)Cl)O[C@@H]2C1 ZINC000064870394 304796301 /nfs/dbraw/zinc/79/63/01/304796301.db2.gz TWKZIEQBCVJTGH-VPENINKCSA-N 0 0 280.560 0.468 40 0 CCABRN CC(C)n1cc(N)c(C(=O)NC[C@@H]2CCCO2)n1 ZINC000685936689 567103831 /nfs/dbraw/zinc/10/38/31/567103831.db2.gz QHCQWXHLJAESKP-VIFPVBQESA-N 0 0 252.318 0.955 40 0 CCABRN Nc1cnn(CCF)c1C(=O)NC[C@@H]1CCCO1 ZINC000685936070 570388506 /nfs/dbraw/zinc/38/85/06/570388506.db2.gz CTFUUOMPRLTJCI-QMMMGPOBSA-N 0 0 256.281 0.344 40 0 CCABRN CCc1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1 ZINC000046087494 800291517 /nfs/dbraw/zinc/29/15/17/800291517.db2.gz JICQSKFVRIGIBQ-VIFPVBQESA-N 0 0 291.315 0.025 40 0 CCABRN C[C@H](CNC(=O)C(=O)NCCCO)c1ccccc1 ZINC000408707903 230407773 /nfs/dbraw/zinc/40/77/73/230407773.db2.gz SOEYQZAVRKQAPO-LLVKDONJSA-N 0 0 264.325 0.405 40 0 CCABRN O=C(NCCCCCO)C(=O)NCCc1ccccc1 ZINC000170337293 230395223 /nfs/dbraw/zinc/39/52/23/230395223.db2.gz AHRMLFCFFQKGMQ-UHFFFAOYSA-N 0 0 278.352 0.624 40 0 CCABRN Cn1cccc1C(=O)N1CCC2(CCNC2=O)CC1 ZINC000096046700 185071625 /nfs/dbraw/zinc/07/16/25/185071625.db2.gz OQHFNPJWPBVBJA-UHFFFAOYSA-N 0 0 261.325 0.767 40 0 CCABRN Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H]2C[C@@H](C)O[C@@H]2C1 ZINC000096045744 185071681 /nfs/dbraw/zinc/07/16/81/185071681.db2.gz ULEKSMBEBICNJZ-JFUSQASVSA-N 0 0 299.396 0.835 40 0 CCABRN O=C1CO[C@@H]2CN(Cc3nccs3)C[C@H]2N1CC1CC1 ZINC000096054255 185076186 /nfs/dbraw/zinc/07/61/86/185076186.db2.gz LJUQEWBKNBHMJZ-VXGBXAGGSA-N 0 0 293.392 0.965 40 0 CCABRN CN(C)C(=O)N1CC[C@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2C1 ZINC000096056281 185077398 /nfs/dbraw/zinc/07/73/98/185077398.db2.gz FGIOUIYYURZIFI-RWMBFGLXSA-N 0 0 295.383 0.531 40 0 CCABRN CCOc1ncnc2c1CCN(C(=O)COC)CC2 ZINC000096058774 185078649 /nfs/dbraw/zinc/07/86/49/185078649.db2.gz BXASDANERNFMJI-UHFFFAOYSA-N 0 0 265.313 0.449 40 0 CCABRN Cn1cnc2c1[C@@H](COCC1CC1)CN(S(C)(=O)=O)C2 ZINC000096060253 185081219 /nfs/dbraw/zinc/08/12/19/185081219.db2.gz OCIBXWYPXVVKGZ-LLVKDONJSA-N 0 0 299.396 0.706 40 0 CCABRN CS(=O)(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1 ZINC000096108849 185099511 /nfs/dbraw/zinc/09/95/11/185099511.db2.gz DDBFTYUBTPZVOA-YPMHNXCESA-N 0 0 298.364 0.368 40 0 CCABRN CCN1C[C@H]2CCN(C(C)=O)CC[C@H]2S1(=O)=O ZINC000096145530 185106905 /nfs/dbraw/zinc/10/69/05/185106905.db2.gz QXMYVLCZJMDOSQ-GHMZBOCLSA-N 0 0 260.359 0.279 40 0 CCABRN CC(C)CC(=O)N1CCC(=O)N(C[C@@H]2CO2)CC1 ZINC000095097866 349590766 /nfs/dbraw/zinc/59/07/66/349590766.db2.gz KFBDJNDAFHTCPE-LLVKDONJSA-N 0 0 254.330 0.492 40 0 CCABRN CC(C)(C)OC(=O)N1CCOC[C@]2(CNC(=O)C2)C1 ZINC000097758888 349647794 /nfs/dbraw/zinc/64/77/94/349647794.db2.gz HHBOIOAOXQTURG-CYBMUJFWSA-N 0 0 270.329 0.760 40 0 CCABRN Cc1c(=O)n(-c2ccccc2)n(C)c1NC(=O)c1nnc[nH]1 ZINC000100932969 349659893 /nfs/dbraw/zinc/65/98/93/349659893.db2.gz SRVUPTMJKDRFBE-UHFFFAOYSA-N 0 0 298.306 0.855 40 0 CCABRN CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000408610017 529895285 /nfs/dbraw/zinc/89/52/85/529895285.db2.gz UHZAFLICZLUBJP-SECBINFHSA-N 0 0 298.364 0.641 40 0 CCABRN Cc1nn2c(nnc3c(=O)[nH]c(=O)[nH]c32)c1-c1ccccc1 ZINC000005532308 282308886 /nfs/dbraw/zinc/30/88/86/282308886.db2.gz PCTBFFAXZUQNON-UHFFFAOYSA-N 0 0 294.274 0.630 40 0 CCABRN CN(C)C(=O)N1CC2(C1)OCC[C@@H]2CCN1CCCC1=O ZINC000306136200 201844058 /nfs/dbraw/zinc/84/40/58/201844058.db2.gz PMLGGHOWBFMFGW-LBPRGKRZSA-N 0 0 295.383 0.771 40 0 CCABRN Cc1nc([C@H]2COCCN2)cc(N2CCC(O)CC2)n1 ZINC000257269377 136594715 /nfs/dbraw/zinc/59/47/15/136594715.db2.gz MPSGXARUBJQCJL-CYBMUJFWSA-N 0 0 278.356 0.407 40 0 CCABRN CC(C)c1nnc(SCC(=O)N2CCOCC2)n1C ZINC000001356041 347954354 /nfs/dbraw/zinc/95/43/54/347954354.db2.gz NZJAFWLHCPYUHU-UHFFFAOYSA-N 0 0 284.385 0.889 40 0 CCABRN Cn1c2ncc(-c3ccccc3)nc2c(=O)[nH]c1=O ZINC000001564196 347955767 /nfs/dbraw/zinc/95/57/67/347955767.db2.gz ARWDYCFCAYHNNZ-UHFFFAOYSA-N 0 0 254.249 0.684 40 0 CCABRN COC(=O)Cc1c(C(=O)OC)c(O)cc(O)c1C(=O)OC ZINC000001662605 347959428 /nfs/dbraw/zinc/95/94/28/347959428.db2.gz YTWBGXSGPWBCRU-UHFFFAOYSA-N 0 0 298.247 0.387 40 0 CCABRN C=C(Br)C(=O)N1CCC[C@@H]1C(=O)NC ZINC000002028791 347964901 /nfs/dbraw/zinc/96/49/01/347964901.db2.gz OTIDGIVLRZSFMW-SSDOTTSWSA-N 0 0 261.119 0.632 40 0 CCABRN CCOC(=O)[C@@H](NC(C)=O)[C@@H](O)c1ccc(N)cc1 ZINC000003040528 347977201 /nfs/dbraw/zinc/97/72/01/347977201.db2.gz KMYPFHODRWOLOI-RYUDHWBXSA-N 0 0 266.297 0.370 40 0 CCABRN CCOC(=O)Cn1c2ccccc2c(OC)nc1=O ZINC000003851499 347986186 /nfs/dbraw/zinc/98/61/86/347986186.db2.gz QQQOWGOWNPYVHM-UHFFFAOYSA-N 0 0 262.265 0.968 40 0 CCABRN O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)c1ccncc1 ZINC000003900204 347987351 /nfs/dbraw/zinc/98/73/51/347987351.db2.gz ZJIJZZVOWVCKJT-USZNOCQGSA-N 0 0 283.287 0.534 40 0 CCABRN Cc1nnc(NC(=O)CSc2[nH]c(=O)ncc2C)s1 ZINC000004314834 347993528 /nfs/dbraw/zinc/99/35/28/347993528.db2.gz JASGMVKXXABYTP-UHFFFAOYSA-N 0 0 297.365 0.969 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1cccnc1 ZINC000004450756 347995497 /nfs/dbraw/zinc/99/54/97/347995497.db2.gz OJIPWBRHWUAUBQ-UHFFFAOYSA-N 0 0 265.313 0.241 40 0 CCABRN C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000004476519 347995573 /nfs/dbraw/zinc/99/55/73/347995573.db2.gz QLPFCVOKIOZXPQ-GRYCIOLGSA-N 0 0 268.357 0.977 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2cc(C)on2)Cc2ccnn21 ZINC000253480250 352536300 /nfs/dbraw/zinc/53/63/00/352536300.db2.gz VQPCQEKYLMVEIO-NSHDSACASA-N 0 0 289.295 0.123 40 0 CCABRN COc1ccc([N+](=O)[O-])cc1/C=C(/C#N)C(=O)NC(N)=O ZINC000008159612 348010311 /nfs/dbraw/zinc/01/03/11/348010311.db2.gz QSJAZDPAPXLLII-YWEYNIOJSA-N 0 0 290.235 0.705 40 0 CCABRN Cc1n[nH]c(=O)c2c1[C@@H](c1ccc(O)cc1)n1nnnc1N2 ZINC000010298588 348014994 /nfs/dbraw/zinc/01/49/94/348014994.db2.gz OYICUCJOKIRAIM-LLVKDONJSA-N 0 0 297.278 0.877 40 0 CCABRN Cc1occc1C(=O)NN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000013139182 348025800 /nfs/dbraw/zinc/02/58/00/348025800.db2.gz IXLCLBNAMNDOBU-CKIJPRSSSA-N 0 0 290.275 0.395 40 0 CCABRN CCOC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000003157468 347979158 /nfs/dbraw/zinc/97/91/58/347979158.db2.gz JFCVOCXCTDDYJT-UHFFFAOYSA-N 0 0 288.325 0.526 40 0 CCABRN O=C(NCCO)C1(Cc2ccccn2)CCOCC1 ZINC000019699729 348067336 /nfs/dbraw/zinc/06/73/36/348067336.db2.gz SXVHWCJGLOSPHR-UHFFFAOYSA-N 0 0 264.325 0.529 40 0 CCABRN C[C@@H](CNC(=O)c1cnn2cccnc12)N1CCOCC1 ZINC000019719872 348068615 /nfs/dbraw/zinc/06/86/15/348068615.db2.gz ZRZLNOVPCBTEHQ-NSHDSACASA-N 0 0 289.339 0.180 40 0 CCABRN Cc1c(CN2CCO[C@](C)(C(=O)N(C)C)C2)cnn1C ZINC000019746843 348069123 /nfs/dbraw/zinc/06/91/23/348069123.db2.gz XWCCGBWGRULKOL-AWEZNQCLSA-N 0 0 280.372 0.408 40 0 CCABRN Cn1cc(CN2CCO[C@H](C(=O)NC3CCCC3)C2)cn1 ZINC000019747730 348069308 /nfs/dbraw/zinc/06/93/08/348069308.db2.gz OTKBPQXFZJGGAS-AWEZNQCLSA-N 0 0 292.383 0.680 40 0 CCABRN Cc1cc(C)n(CC(=O)N2CCC[C@@]2(C)C(=O)N(C)C)n1 ZINC000019746763 348069413 /nfs/dbraw/zinc/06/94/13/348069413.db2.gz GSWPQBKQYMPZSV-HNNXBMFYSA-N 0 0 292.383 0.969 40 0 CCABRN c1sc(N2CCOCC2)nc1N1CCOCC1 ZINC000016383484 348047523 /nfs/dbraw/zinc/04/75/23/348047523.db2.gz SPNHHDGFXDWVIM-UHFFFAOYSA-N 0 0 255.343 0.816 40 0 CCABRN OCCC[C@@H](O)CCC(O)CC[C@@H](O)CCCO ZINC000017993221 348056115 /nfs/dbraw/zinc/05/61/15/348056115.db2.gz AUJRATLNOKRMKI-FUNVUKJBSA-N 0 0 264.362 0.175 40 0 CCABRN Cc1ccccc1NC(=O)Cn1cc(C)c(=O)[nH]c1=O ZINC000027788994 348101896 /nfs/dbraw/zinc/10/18/96/348101896.db2.gz NBLIJXNCBNFJNL-UHFFFAOYSA-N 0 0 273.292 0.792 40 0 CCABRN CCNC(=O)C1CCN(c2cc(C)nc3ncnn32)CC1 ZINC000026711447 348094849 /nfs/dbraw/zinc/09/48/49/348094849.db2.gz KFVKEQKDQGRMKA-UHFFFAOYSA-N 0 0 288.355 0.785 40 0 CCABRN O=C1C[C@H](N2CCOCC2)C(=O)N1c1ccccc1F ZINC000033361101 348145656 /nfs/dbraw/zinc/14/56/56/348145656.db2.gz LLIDTWUGEOJFPJ-LBPRGKRZSA-N 0 0 278.283 0.790 40 0 CCABRN Nc1ccc(I)cc1S(N)(=O)=O ZINC000033414740 348146582 /nfs/dbraw/zinc/14/65/82/348146582.db2.gz TZPOFKNGJJYOPZ-UHFFFAOYSA-N 0 0 298.105 0.521 40 0 CCABRN CN1CCN(C(=O)CSc2ccccn2)CC1 ZINC000033733030 348147165 /nfs/dbraw/zinc/14/71/65/348147165.db2.gz AHBGPSKFGYOOEA-UHFFFAOYSA-N 0 0 251.355 0.948 40 0 CCABRN CCOC(=O)N1CCN(C(=O)Nc2cnsn2)CC1 ZINC000033745085 348147332 /nfs/dbraw/zinc/14/73/32/348147332.db2.gz XPVZHRKSURIVEK-UHFFFAOYSA-N 0 0 285.329 0.844 40 0 CCABRN COc1ccc(C[C@@H](C)NC(C)=O)cc1S(N)(=O)=O ZINC000034225971 348149680 /nfs/dbraw/zinc/14/96/80/348149680.db2.gz KDHJIWMGQFZAOV-MRVPVSSYSA-N 0 0 286.353 0.410 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCN(c2nccs2)CC1 ZINC000037744583 348200170 /nfs/dbraw/zinc/20/01/70/348200170.db2.gz OPXMJZAQIJDJCV-UHFFFAOYSA-N 0 0 299.381 0.377 40 0 CCABRN CS(=O)(=O)NCC[C@@H]1CCCN(c2cnccn2)C1 ZINC000072368904 348922057 /nfs/dbraw/zinc/92/20/57/348922057.db2.gz DMQPRRXSECCWHA-NSHDSACASA-N 0 0 284.385 0.632 40 0 CCABRN CC(=O)N1CC[C@H]1c1cc(N2CCNC(=O)C2)nc(C)n1 ZINC000072387661 348922505 /nfs/dbraw/zinc/92/25/05/348922505.db2.gz LQLLPCYRPZOSDL-LBPRGKRZSA-N 0 0 289.339 0.015 40 0 CCABRN CCOCCC(=O)N1CCC(N(C)S(C)(=O)=O)CC1 ZINC000076856708 349093000 /nfs/dbraw/zinc/09/30/00/349093000.db2.gz PONSGZMXXBVKPD-UHFFFAOYSA-N 0 0 292.401 0.295 40 0 CCABRN C[C@H]1c2ncc(Cn3cncn3)n2CCN1[C@H]1CCOC1 ZINC000107218877 186163570 /nfs/dbraw/zinc/16/35/70/186163570.db2.gz LOKCBFVXKHNIPH-RYUDHWBXSA-N 0 0 288.355 0.688 40 0 CCABRN CCS(=O)(=O)N1CC[C@]2(C[C@@H](n3cnnc3)CO2)C1 ZINC000107226728 186163850 /nfs/dbraw/zinc/16/38/50/186163850.db2.gz YUJXBICQKZTQPO-MNOVXSKESA-N 0 0 286.357 0.034 40 0 CCABRN CS(=O)(=O)NC1CC2(C1)CCN(C(=O)c1ccoc1)C2 ZINC000108526247 186220374 /nfs/dbraw/zinc/22/03/74/186220374.db2.gz XRKNXRPCKAFLEC-UHFFFAOYSA-N 0 0 298.364 0.824 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@@]3(CCNC3=O)CC2)n1 ZINC000108524966 186220453 /nfs/dbraw/zinc/22/04/53/186220453.db2.gz IRBQFPGLPWWBSQ-CQSZACIVSA-N 0 0 276.340 0.553 40 0 CCABRN Cn1cnc(C(=O)N2CCC3(CCC(=O)NC3)CC2)c1 ZINC000108532592 186222088 /nfs/dbraw/zinc/22/20/88/186222088.db2.gz LUKVBZNEASSOBZ-UHFFFAOYSA-N 0 0 276.340 0.553 40 0 CCABRN CCOC(=O)C(F)(F)S(=O)(=O)c1ncccn1 ZINC000217578061 351949001 /nfs/dbraw/zinc/94/90/01/351949001.db2.gz RGZQYHQYHOLOLR-UHFFFAOYSA-N 0 0 266.225 0.406 40 0 CCABRN COC(=O)CN1CCO[C@H](COc2ccccc2)C1 ZINC000217482940 351948360 /nfs/dbraw/zinc/94/83/60/351948360.db2.gz UVASPZPSMJAFQX-ZDUSSCGKSA-N 0 0 265.309 0.939 40 0 CCABRN CCC(=O)N([C@H]1CCS(=O)(=O)C1)C(C)(C)CO ZINC000217347104 351946868 /nfs/dbraw/zinc/94/68/68/351946868.db2.gz JOBMHRGOQYCQJI-VIFPVBQESA-N 0 0 263.359 0.183 40 0 CCABRN COc1ncc(C[NH2+][C@@H](CCSC)C(=O)[O-])cn1 ZINC000218770882 351962104 /nfs/dbraw/zinc/96/21/04/351962104.db2.gz WGZHEKGSZDNDPC-VIFPVBQESA-N 0 0 271.342 0.781 40 0 CCABRN CN(C)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225729747 352012055 /nfs/dbraw/zinc/01/20/55/352012055.db2.gz AIOOZMZYRQZWAE-UHFFFAOYSA-N 0 0 292.386 0.773 40 0 CCABRN CS(=O)(=O)N(CC(N)=O)Cc1ccccc1Cl ZINC000224598004 351998605 /nfs/dbraw/zinc/99/86/05/351998605.db2.gz YKFMLMUWIUGDNG-UHFFFAOYSA-N 0 0 276.745 0.587 40 0 CCABRN Cn1c2ccc(NS(C)(=O)=O)cc2sc1=O ZINC000225037171 351999349 /nfs/dbraw/zinc/99/93/49/351999349.db2.gz SOEHSUQRPBHRQL-UHFFFAOYSA-N 0 0 258.324 0.972 40 0 CCABRN CS(=O)(=O)N1CCC(C2N=NC(=S)N2)CC1 ZINC000224970709 351999558 /nfs/dbraw/zinc/99/95/58/351999558.db2.gz DHBYTHXSWMWJIW-UHFFFAOYSA-N 0 0 262.360 0.232 40 0 CCABRN Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 ZINC000000267655 282796686 /nfs/dbraw/zinc/79/66/86/282796686.db2.gz SFOMBJIIZPCRJH-UHFFFAOYSA-N 0 0 269.264 0.041 40 0 CCABRN Cc1ccn2c(c1)nc(O)c(C(=O)NC1CC1)c2=O ZINC000226822124 352034761 /nfs/dbraw/zinc/03/47/61/352034761.db2.gz POIBLRPSRGWTNV-UHFFFAOYSA-N 0 0 259.265 0.601 40 0 CCABRN CO[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC3(CCCCC3)O[C@H]21 ZINC000247829162 352426201 /nfs/dbraw/zinc/42/62/01/352426201.db2.gz GWIJXRQWFMLKAN-CSYMLDBXSA-N 0 0 274.313 0.155 40 0 CCABRN CN1CC2(C1)CC[C@@H](CNC(=O)c1ccno1)CO2 ZINC000248089488 352431508 /nfs/dbraw/zinc/43/15/08/352431508.db2.gz UMYUWPPRGOKKOD-JTQLQIEISA-N 0 0 265.313 0.515 40 0 CCABRN CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@@]12O ZINC000248331110 352434891 /nfs/dbraw/zinc/43/48/91/352434891.db2.gz GRRDEVSJWVNFRW-PVRXDPTQSA-N 0 0 280.320 0.587 40 0 biogenic,in-vitro CCABRN CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@]12O ZINC000248331109 352435253 /nfs/dbraw/zinc/43/52/53/352435253.db2.gz GRRDEVSJWVNFRW-NZQZLILVSA-N 0 0 280.320 0.587 40 0 biogenic,in-vitro CCABRN CNc1nccnc1[C@H]1CN(c2cnccn2)CCO1 ZINC000257333778 352552937 /nfs/dbraw/zinc/55/29/37/352552937.db2.gz YCZOCKYNKJPILE-SNVBAGLBSA-N 0 0 272.312 0.886 40 0 CCABRN NC(=O)[C@]1(O)CCCN(CC(=O)NCC(F)(F)F)C1 ZINC000330364996 354326230 /nfs/dbraw/zinc/32/62/30/354326230.db2.gz BYZCWXKZVWXRCT-VIFPVBQESA-N 0 0 283.250 0.027 40 0 CCABRN C[C@@H]1CN(C[C@@H](O)Cn2cccn2)C[C@H](C)[S@@]1=O ZINC000331167673 354475586 /nfs/dbraw/zinc/47/55/86/354475586.db2.gz MXIQAVGDZRMVML-QPSSLKIMSA-N 0 0 271.386 0.085 40 0 CCABRN CNc1cc(C(F)(F)F)nc(N[C@H](C)CO)n1 ZINC000328976032 202137188 /nfs/dbraw/zinc/13/71/88/202137188.db2.gz FMYPCSJSTFRULU-RXMQYKEDSA-N 0 0 250.224 0.174 40 0 CCABRN CNC(=O)[C@@H](C)n1c(C(F)(F)F)ccc(N)c1=O ZINC000095097763 283383782 /nfs/dbraw/zinc/38/37/82/283383782.db2.gz MQMUCOITZKLCOE-RXMQYKEDSA-N 0 0 263.219 0.756 40 0 CCABRN CO[C@@H]1CSC2(CN(S(=O)(=O)C(C)C)C2)C1 ZINC000575402884 359042953 /nfs/dbraw/zinc/04/29/53/359042953.db2.gz DMWRUQQFJAVDMN-VIFPVBQESA-N 0 0 265.400 0.931 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@H](CC(=O)NC)C1 ZINC000575404853 359043791 /nfs/dbraw/zinc/04/37/91/359043791.db2.gz DVSGSRHERQSLSG-LLVKDONJSA-N 0 0 264.329 0.703 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@@H](CC(=O)NC)C1 ZINC000575404854 359043795 /nfs/dbraw/zinc/04/37/95/359043795.db2.gz DVSGSRHERQSLSG-NSHDSACASA-N 0 0 264.329 0.703 40 0 CCABRN CC(C)CC(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 ZINC000575404642 359043905 /nfs/dbraw/zinc/04/39/05/359043905.db2.gz OTLZYIZQMGREPT-GFCCVEGCSA-N 0 0 278.356 0.901 40 0 CCABRN CCOCC(=O)N1CC2(C1)OCC[C@H]2CCOC ZINC000575404128 359043908 /nfs/dbraw/zinc/04/39/08/359043908.db2.gz QAFXCFUARQNFAU-LLVKDONJSA-N 0 0 257.330 0.677 40 0 CCABRN C[C@H](O)[NH2+]C[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000584577588 359173559 /nfs/dbraw/zinc/17/35/59/359173559.db2.gz KBTNAYJPFKVYCC-GXSJLCMTSA-N 0 0 282.296 0.294 40 0 CCABRN COCC(=O)N1CC2(C1)CC[C@@H](CN1CCCC1=O)CO2 ZINC000585093677 359245662 /nfs/dbraw/zinc/24/56/62/359245662.db2.gz IOFBEMZHACGOGE-LBPRGKRZSA-N 0 0 296.367 0.263 40 0 CCABRN CCCn1ccnc1CN1C[C@H](O)[C@@H](CC(=O)N(C)C)C1 ZINC000585278116 359259359 /nfs/dbraw/zinc/25/93/59/359259359.db2.gz QRHOGRHZUMXEGG-STQMWFEESA-N 0 0 294.399 0.564 40 0 CCABRN CS(=O)(=O)NC[C@H]1CCn2nccc2CN1CC1CC1 ZINC000585098570 359247436 /nfs/dbraw/zinc/24/74/36/359247436.db2.gz ZJNDGPIKAJUBDO-GFCCVEGCSA-N 0 0 298.412 0.417 40 0 CCABRN CCOC[C@H]1Cc2c(ncn2C)CN1S(C)(=O)=O ZINC000585094967 359247885 /nfs/dbraw/zinc/24/78/85/359247885.db2.gz XPCWGZFQBLOMSA-SECBINFHSA-N 0 0 273.358 0.143 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)CC2CC2)Cc2ccnn21 ZINC000585095149 359248019 /nfs/dbraw/zinc/24/80/19/359248019.db2.gz FWWTYKRAZAUNRW-GFCCVEGCSA-N 0 0 276.340 0.703 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)C2CCC2)Cc2cncn21 ZINC000585095996 359248077 /nfs/dbraw/zinc/24/80/77/359248077.db2.gz IZPVSTYBMZOLJG-NSHDSACASA-N 0 0 262.313 0.313 40 0 CCABRN CCOCC(=O)N1Cc2ccnn2CC[C@H]1CO ZINC000585098090 359248125 /nfs/dbraw/zinc/24/81/25/359248125.db2.gz UAIGLRQWNVGAHE-NSHDSACASA-N 0 0 253.302 0.013 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)C2(F)CCC2)Cc2ccnn21 ZINC000585095170 359248354 /nfs/dbraw/zinc/24/83/54/359248354.db2.gz HQJPIXZLBREZLM-NSHDSACASA-N 0 0 294.330 0.795 40 0 CCABRN CO[C@@H]1CO[C@@]2(C1)CCCN(C(=O)C1CC(O)C1)C2 ZINC000585103234 359248813 /nfs/dbraw/zinc/24/88/13/359248813.db2.gz SHAYSJQNXDSASD-CXHDDBMJSA-N 0 0 269.341 0.554 40 0 CCABRN COC[C@H](C)NC(=O)c1nc2c(o1)CCN(C)C2 ZINC000585111514 359250253 /nfs/dbraw/zinc/25/02/53/359250253.db2.gz CKYNRZOLTPCKGS-QMMMGPOBSA-N 0 0 253.302 0.427 40 0 CCABRN CC(C)N1Cc2ccnn2[C@H](CNS(C)(=O)=O)C1 ZINC000585111929 359250470 /nfs/dbraw/zinc/25/04/70/359250470.db2.gz JIZRJXFCHYVNIS-LLVKDONJSA-N 0 0 272.374 0.197 40 0 CCABRN Cc1ccc(OC[C@@]2(O)CC[N@H+](CC(=O)[O-])C2)cc1 ZINC000585268898 359254822 /nfs/dbraw/zinc/25/48/22/359254822.db2.gz CXRIBVJTMMRLOO-CQSZACIVSA-N 0 0 265.309 0.895 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(c2nc(C)cc(C)n2)C1 ZINC000585275585 359256134 /nfs/dbraw/zinc/25/61/34/359256134.db2.gz GXQYXWUNCGVGII-OAHLLOKOSA-N 0 0 292.383 0.951 40 0 CCABRN CN(C(=O)c1ccc(F)c(F)c1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O ZINC000585280142 359259850 /nfs/dbraw/zinc/25/98/50/359259850.db2.gz BEWHXOUXQFWLJP-FXAINCCUSA-N 0 0 298.289 0.662 40 0 CCABRN CCSC1=NC(=O)C2=c3ccccc3=N[C@H](C)N2N1 ZINC000588227711 359318941 /nfs/dbraw/zinc/31/89/41/359318941.db2.gz BKTMNTMQGCFUQZ-QMMMGPOBSA-N 0 0 274.349 0.230 40 0 CCABRN CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])O1 ZINC000585283377 359260934 /nfs/dbraw/zinc/26/09/34/359260934.db2.gz ACOYSRGZCODDCT-DCAQKATOSA-N 0 0 284.356 0.737 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/c2ccnn2C)[C@H]1O ZINC000585290668 359261506 /nfs/dbraw/zinc/26/15/06/359261506.db2.gz ZPGKKBJBDPGWIR-AZTXLIBOSA-N 0 0 293.367 0.820 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cocn2)[C@@H]1OC ZINC000585288177 359262028 /nfs/dbraw/zinc/26/20/28/359262028.db2.gz PUQDCIZXUCMRFZ-MXWKQRLJSA-N 0 0 270.285 0.175 40 0 CCABRN CN(C(=O)C=Cc1c[nH]cn1)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585290582 359262091 /nfs/dbraw/zinc/26/20/91/359262091.db2.gz FOZJTGURQFGEKE-MBWJUEOUSA-N 0 0 279.340 0.546 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)CC2(O)CCCCC2)CCO1 ZINC000257333317 283462468 /nfs/dbraw/zinc/46/24/68/283462468.db2.gz YBBKYRJSOVDXKD-AWEZNQCLSA-N 0 0 298.383 0.435 40 0 CCABRN O=C([O-])[C@@H]([C@H]1[NH2+]CCS1)N1C(=O)c2ccccc2C1=O ZINC000001707357 304096932 /nfs/dbraw/zinc/09/69/32/304096932.db2.gz QNFIQGFJXILBFE-ZJUUUORDSA-N 0 0 292.316 0.398 40 0 in-vitro CCABRN C[C@H](NNC(=S)N1CCCC1)c1cccc[n+]1[O-] ZINC000016940331 299325686 /nfs/dbraw/zinc/32/56/86/299325686.db2.gz ADJJVHOMXIPDMA-JTQLQIEISA-N 0 0 266.370 0.856 40 0 CCABRN CCC(=O)N1CCc2cc(S(=O)(=O)NC)ccc21 ZINC000204602928 189684576 /nfs/dbraw/zinc/68/45/76/189684576.db2.gz UTSAAFBLCDRYMN-UHFFFAOYSA-N 0 0 268.338 0.894 40 0 CCABRN C[C@]1(CO)C[C@@H]2[C@H](C1)[C@@H](O)C1=C(C[C@]2(C)O)C(=O)OC1 ZINC000006067376 291394339 /nfs/dbraw/zinc/39/43/39/291394339.db2.gz DBKIEMOKQWYZOA-VLMXXORWSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN CNC(=O)Cc1ccc(N(C)S(C)(=O)=O)cc1 ZINC000225975988 189768248 /nfs/dbraw/zinc/76/82/48/189768248.db2.gz ZJPARKGHBXAUKD-UHFFFAOYSA-N 0 0 256.327 0.371 40 0 CCABRN NC(=O)c1cc(-n2cnnc2)ccc1N1CCCC1 ZINC000226279764 189771293 /nfs/dbraw/zinc/77/12/93/189771293.db2.gz CFDKCASUNGVIEN-UHFFFAOYSA-N 0 0 257.297 0.966 40 0 CCABRN CCNc1nnc([C@@]2(C)CC2(Cl)Cl)c(=O)n1N ZINC000255190563 189997281 /nfs/dbraw/zinc/99/72/81/189997281.db2.gz XZXHBUSMYACUGF-MRVPVSSYSA-N 0 0 278.143 0.619 40 0 CCABRN CCn1cc(CNc2cc(C(N)=O)n(C)n2)c(C)n1 ZINC000256052539 190004364 /nfs/dbraw/zinc/00/43/64/190004364.db2.gz NTAKJYUDYDZAJQ-UHFFFAOYSA-N 0 0 262.317 0.656 40 0 CCABRN COCC(=O)N1CCC[C@H](c2ncc(C(N)=O)c(C)n2)C1 ZINC000257207413 190011312 /nfs/dbraw/zinc/01/13/12/190011312.db2.gz BHQRPLWEHIMAKA-JTQLQIEISA-N 0 0 292.339 0.236 40 0 CCABRN CNC(=O)c1ccccc1-n1cnc(CNC(C)=O)c1 ZINC000257206326 190011395 /nfs/dbraw/zinc/01/13/95/190011395.db2.gz BCWYDPDVTGNJGH-UHFFFAOYSA-N 0 0 272.308 0.868 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2cnccn2)[C@H]1O ZINC000257211649 190012241 /nfs/dbraw/zinc/01/22/41/190012241.db2.gz BZSGYTLQFIVICO-FBIMIBRVSA-N 0 0 251.286 0.135 40 0 CCABRN CC(C)n1nccc1CN1CC[C@@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257215329 190013459 /nfs/dbraw/zinc/01/34/59/190013459.db2.gz CPPSXBOMJVRGQU-KBPBESRZSA-N 0 0 292.383 0.896 40 0 CCABRN O=C(CCOc1ccccc1)N1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000257217919 190013732 /nfs/dbraw/zinc/01/37/32/190013732.db2.gz DBCPXHRIXDMPNM-STQMWFEESA-N 0 0 290.319 0.181 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)C2CCOCC2)[C@H]1O ZINC000257227725 190015455 /nfs/dbraw/zinc/01/54/55/190015455.db2.gz FQPVTQPTAQKIFQ-JHJVBQTASA-N 0 0 271.357 0.848 40 0 CCABRN O=C(c1ccncn1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257224013 190015529 /nfs/dbraw/zinc/01/55/29/190015529.db2.gz DZXNPBQNBMXYMB-CYBMUJFWSA-N 0 0 299.334 0.740 40 0 CCABRN O=C(COc1cccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257224337 190015686 /nfs/dbraw/zinc/01/56/86/190015686.db2.gz FBJQGUDSIGAFJY-ZFWWWQNUSA-N 0 0 292.335 0.603 40 0 CCABRN Cn1ccnc1CN1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257231187 190016233 /nfs/dbraw/zinc/01/62/33/190016233.db2.gz GFQQUPKWCHEDMS-AAEUAGOBSA-N 0 0 251.330 0.536 40 0 CCABRN COc1cccc(F)c1CN1CCO[C@](C)(C(N)=O)C1 ZINC000257230855 190016495 /nfs/dbraw/zinc/01/64/95/190016495.db2.gz GEEKPUNLUWYRSK-AWEZNQCLSA-N 0 0 282.315 0.911 40 0 CCABRN Cc1cc(=O)[nH]c([C@@]2(C)CCCN2CC(N)=O)n1 ZINC000257237917 190018034 /nfs/dbraw/zinc/01/80/34/190018034.db2.gz HIUAKFDCFNCVMG-GFCCVEGCSA-N 0 0 250.302 0.287 40 0 CCABRN Cc1cn(C)c([C@@H]2CN(C(=O)Cn3ccnc3)CCO2)n1 ZINC000257243177 190018686 /nfs/dbraw/zinc/01/86/86/190018686.db2.gz IFTGDNPMDIHUKL-LBPRGKRZSA-N 0 0 289.339 0.525 40 0 CCABRN c1cnc(CN2CCO[C@H](c3cnccn3)C2)cn1 ZINC000257246057 190018970 /nfs/dbraw/zinc/01/89/70/190018970.db2.gz ISGIIDRBKHHGMD-ZDUSSCGKSA-N 0 0 257.297 0.840 40 0 CCABRN O=C(c1cccnn1)N1CCC[C@H]1c1ccnc(=O)[nH]1 ZINC000257244093 190019300 /nfs/dbraw/zinc/01/93/00/190019300.db2.gz IJUUZHATDXWGPB-NSHDSACASA-N 0 0 271.280 0.950 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)/C=C/c2ccccc2)CCO1 ZINC000257252007 190019745 /nfs/dbraw/zinc/01/97/45/190019745.db2.gz JTEWGJZQCCJXEZ-KIUWMYQTSA-N 0 0 274.320 0.803 40 0 CCABRN CN(C)C(=O)[C@H]1CCN(C(=O)c2cncs2)C1 ZINC000257270273 190023775 /nfs/dbraw/zinc/02/37/75/190023775.db2.gz MTLYAQLBGMVCKY-QMMMGPOBSA-N 0 0 253.327 0.693 40 0 CCABRN CS(=O)(=O)N1CC[C@@H](Cc2cccc(NCCO)n2)C1 ZINC000257256942 190021370 /nfs/dbraw/zinc/02/13/70/190021370.db2.gz KNLZEIAYYNFJCT-NSHDSACASA-N 0 0 299.396 0.310 40 0 CCABRN CCc1nccn1CCC(=O)N[C@@H]1CCC[C@@H](OC)[C@@H]1O ZINC000257257091 190021750 /nfs/dbraw/zinc/02/17/50/190021750.db2.gz KOBJBCIUZUCIGE-LALPHHSUSA-N 0 0 295.383 0.880 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1 ZINC000257263765 190022179 /nfs/dbraw/zinc/02/21/79/190022179.db2.gz LRIMGQPYFILUMH-GFCCVEGCSA-N 0 0 289.339 0.823 40 0 CCABRN COc1ncc(CN2CC[C@H](O)[C@]3(CCCO3)C2)cn1 ZINC000257274572 190024881 /nfs/dbraw/zinc/02/48/81/190024881.db2.gz NLQFUNCBPVYQJU-JSGCOSHPSA-N 0 0 279.340 0.601 40 0 CCABRN CN(C(=O)c1cnccn1)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257313201 190031770 /nfs/dbraw/zinc/03/17/70/190031770.db2.gz URJRFENGNXTGOD-IJLUTSLNSA-N 0 0 265.313 0.213 40 0 CCABRN Cc1ccnc([C@H]2CCN(C(=O)CN3CCOCC3)C2)n1 ZINC000257289577 190027897 /nfs/dbraw/zinc/02/78/97/190027897.db2.gz PZGXNKSCDJNCKO-ZDUSSCGKSA-N 0 0 290.367 0.433 40 0 CCABRN Cc1nc(C)c(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)s1 ZINC000257289409 190027904 /nfs/dbraw/zinc/02/79/04/190027904.db2.gz PYMHWAHMQYCLPI-VHSXEESVSA-N 0 0 295.364 0.489 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)Cn3cccn3)CCO2)n1 ZINC000257298113 190028873 /nfs/dbraw/zinc/02/88/73/190028873.db2.gz RKFOBWWVGJPSBS-LLVKDONJSA-N 0 0 275.312 0.515 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2c[nH]c(=O)c(Cl)c2)CCO1 ZINC000257314895 190032664 /nfs/dbraw/zinc/03/26/64/190032664.db2.gz UZATXWWSUCCBOQ-GFCCVEGCSA-N 0 0 299.714 0.157 40 0 CCABRN CO[C@H]1CCN(C(=O)c2ccnn2C)C[C@@]12CCCO2 ZINC000257317657 190032748 /nfs/dbraw/zinc/03/27/48/190032748.db2.gz VKQLJNFPFDOKAT-JSGCOSHPSA-N 0 0 279.340 0.830 40 0 CCABRN Cc1ccccc1OCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257337949 190036298 /nfs/dbraw/zinc/03/62/98/190036298.db2.gz YVDANTMXQYAPIS-JTNHKYCSSA-N 0 0 265.309 0.374 40 0 CCABRN Cn1cc(C(=O)N2CC[C@@H](c3cc[nH]n3)C2)ccc1=O ZINC000257339982 190036745 /nfs/dbraw/zinc/03/67/45/190036745.db2.gz ZEAOZPBPMZWGMT-SNVBAGLBSA-N 0 0 272.308 0.738 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccccc2OC)CCN1C ZINC000257343818 190037665 /nfs/dbraw/zinc/03/76/65/190037665.db2.gz ZUNSTVADGPGPLD-LBPRGKRZSA-N 0 0 291.351 0.197 40 0 CCABRN CC(=O)C(C(=O)NC[C@H]1CCCO1)=C1NCCCN1 ZINC000103594063 256701804 /nfs/dbraw/zinc/70/18/04/256701804.db2.gz OUIRSSHJJLTXQX-QLWWJYNRSA-N 0 0 267.329 0.505 40 0 CCABRN CS(=O)(=O)c1c(N)n(CCO)nc1C1CCCC1 ZINC000096527381 256730296 /nfs/dbraw/zinc/73/02/96/256730296.db2.gz FQOCQIJUERZMAR-UHFFFAOYSA-N 0 0 273.358 0.519 40 0 CCABRN CN1c2ccccc2[C@]2(C[C@@H]2C(=O)NCCO)C1=O ZINC000096243439 256831386 /nfs/dbraw/zinc/83/13/86/256831386.db2.gz SIOALRDYQPAAGH-YGRLFVJLSA-N 0 0 260.293 0.029 40 0 CCABRN COc1ncnc2c1CCN(Cc1nccn1C)CC2 ZINC000096255557 256836911 /nfs/dbraw/zinc/83/69/11/256836911.db2.gz DUMXBAVXBNCJSZ-UHFFFAOYSA-N 0 0 273.340 0.820 40 0 CCABRN O=C(c1cc2ccccc2oc1=O)N(CCO)CCO ZINC000011565785 388772872 /nfs/dbraw/zinc/77/28/72/388772872.db2.gz DHUMICAGIMGHOX-UHFFFAOYSA-N 0 0 277.276 0.220 40 0 CCABRN CS(=O)(=O)N1CCC[C@H]1C(=O)NC1CCCC1 ZINC000030554618 388829911 /nfs/dbraw/zinc/82/99/11/388829911.db2.gz NRTZAPYGDBBFPD-JTQLQIEISA-N 0 0 260.359 0.469 40 0 CCABRN CCOC(=O)c1c(C)nn2c1ncc1c2ccn(N)c1=O ZINC000040397951 388852108 /nfs/dbraw/zinc/85/21/08/388852108.db2.gz LJRGWNHCWXBEQL-UHFFFAOYSA-N 0 0 287.279 0.243 40 0 CCABRN COC(=O)[C@H](O)[C@H](O)c1nc2ccccc2s1 ZINC000072207240 388959458 /nfs/dbraw/zinc/95/94/58/388959458.db2.gz AFGFTAZAWUYXOX-DTWKUNHWSA-N 0 0 253.279 0.864 40 0 CCABRN NS(=O)(=O)c1c[nH]cc(Br)c1=O ZINC000072210833 388960672 /nfs/dbraw/zinc/96/06/72/388960672.db2.gz FVCVEPNQCOQPOV-UHFFFAOYSA-N 0 0 253.077 0.197 40 0 CCABRN O=C(CC1CCN(c2ncccn2)CC1)NCCO ZINC000072381153 388961185 /nfs/dbraw/zinc/96/11/85/388961185.db2.gz PCEFDKVOCXCOTP-UHFFFAOYSA-N 0 0 264.329 0.192 40 0 CCABRN Cc1nccc(N2CCC[C@H](CCNS(C)(=O)=O)C2)n1 ZINC000072369085 388961369 /nfs/dbraw/zinc/96/13/69/388961369.db2.gz BDQOVNRQTXKNFR-GFCCVEGCSA-N 0 0 298.412 0.941 40 0 CCABRN COc1cc(OC)c([C@H]2C[C@]2([NH3+])C(=O)[O-])c(OC)c1 ZINC000062712898 388938920 /nfs/dbraw/zinc/93/89/20/388938920.db2.gz FEXGOERMPRYSLR-AMIZOPFISA-N 0 0 267.281 0.982 40 0 CCABRN CC(C)N1CCN(S(=O)(=O)c2c[nH]ccc2=O)CC1 ZINC000071222444 388956641 /nfs/dbraw/zinc/95/66/41/388956641.db2.gz KWZMAKSKLBRFEF-UHFFFAOYSA-N 0 0 285.369 0.090 40 0 CCABRN Cc1nnn2c1COC[C@H](CNC(=O)c1ccc[nH]1)C2 ZINC000096199340 389049980 /nfs/dbraw/zinc/04/99/80/389049980.db2.gz XRMMUFBTYNRQAR-SNVBAGLBSA-N 0 0 275.312 0.491 40 0 CCABRN Cn1cc(C[C@@H]2[C@H](OCC3CC3)CCN2C(N)=O)cn1 ZINC000096200712 389051338 /nfs/dbraw/zinc/05/13/38/389051338.db2.gz SQSGSEZAQGEYAT-CHWSQXEVSA-N 0 0 278.356 0.911 40 0 CCABRN COC[C@@H]1C(=O)NCC12CCN(Cc1cc(C)on1)CC2 ZINC000096206909 389052799 /nfs/dbraw/zinc/05/27/99/389052799.db2.gz XMWBPNNFFUABGY-CYBMUJFWSA-N 0 0 293.367 0.958 40 0 CCABRN CC(=O)N1C[C@H]2OC[C@@H](CC(=O)NCc3ccco3)[C@H]2C1 ZINC000096218904 389054137 /nfs/dbraw/zinc/05/41/37/389054137.db2.gz SOZKFJQRBDDYNZ-MRVWCRGKSA-N 0 0 292.335 0.779 40 0 CCABRN CS(=O)(=O)N1CC2(CCN2Cc2ccsc2)C1 ZINC000096241277 389055341 /nfs/dbraw/zinc/05/53/41/389055341.db2.gz GFCUNNPTRHNHEJ-UHFFFAOYSA-N 0 0 272.395 0.968 40 0 CCABRN COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccco1 ZINC000096245838 389056532 /nfs/dbraw/zinc/05/65/32/389056532.db2.gz LTQBANHMKPTXFU-QWRGUYRKSA-N 0 0 278.308 0.741 40 0 CCABRN CNC(=O)CN1CCCn2cnc(Cn3cccc3)c2C1 ZINC000096259456 389058050 /nfs/dbraw/zinc/05/80/50/389058050.db2.gz LRVQUIVJBQSWDH-UHFFFAOYSA-N 0 0 287.367 0.685 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(Cl)c1 ZINC000096525031 389064447 /nfs/dbraw/zinc/06/44/47/389064447.db2.gz KGXFGOVWDFEKDM-ZJUUUORDSA-N 0 0 263.746 0.745 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(OC)cc1 ZINC000096525304 389064859 /nfs/dbraw/zinc/06/48/59/389064859.db2.gz CPVKOUVLXUSMSJ-NEPJUHHUSA-N 0 0 273.354 0.491 40 0 CCABRN Cc1cccc([C@@]2(CS(C)(=O)=O)OC[C@H](CO)O2)c1 ZINC000096531729 389065272 /nfs/dbraw/zinc/06/52/72/389065272.db2.gz MUDQQPIXGUNKJC-STQMWFEESA-N 0 0 286.349 0.600 40 0 CCABRN NC(=O)N1CC[C@@]2(C[C@H]2C(=O)Nc2cccnc2)C1 ZINC000096159196 389045750 /nfs/dbraw/zinc/04/57/50/389045750.db2.gz WYEHCYSTUHTJKV-GXFFZTMASA-N 0 0 260.297 0.811 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242400234 389201925 /nfs/dbraw/zinc/20/19/25/389201925.db2.gz ARUFOGVQOWGUHS-LOWVWBTDSA-N 0 0 283.349 0.617 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)COC ZINC000242687841 389203033 /nfs/dbraw/zinc/20/30/33/389203033.db2.gz UXERZTVVPOBAJZ-BFHYXJOUSA-N 0 0 299.392 0.940 40 0 CCABRN O=C(CC1CCOCC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257332927 389269650 /nfs/dbraw/zinc/26/96/50/389269650.db2.gz XZJGPIMXNQXLCV-ZFWWWQNUSA-N 0 0 283.368 0.946 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NCc1ccccc1C ZINC000408707942 389375129 /nfs/dbraw/zinc/37/51/29/389375129.db2.gz TUEQAEUAOJPNJS-LBPRGKRZSA-N 0 0 264.325 0.498 40 0 CCABRN Cc1ccccc1CNC(=O)C(=O)NC[C@H](C)O ZINC000408708278 389375611 /nfs/dbraw/zinc/37/56/11/389375611.db2.gz XEFHXJBEEPQWHM-JTQLQIEISA-N 0 0 250.298 0.108 40 0 CCABRN CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(N)=O)cc1 ZINC000409205993 389376592 /nfs/dbraw/zinc/37/65/92/389376592.db2.gz LKEBUKGUWJVTMR-SECBINFHSA-N 0 0 286.353 0.628 40 0 CCABRN C[C@H](C(=O)N(C)C)N(c1ccccc1)S(C)(=O)=O ZINC000408923209 389377234 /nfs/dbraw/zinc/37/72/34/389377234.db2.gz UIWLXFIMQFSJKV-SNVBAGLBSA-N 0 0 270.354 0.929 40 0 CCABRN C[C@@H](CCCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O ZINC000001437955 169705489 /nfs/dbraw/zinc/70/54/89/169705489.db2.gz GQWVSMZIXHLFQM-JTQLQIEISA-N 0 0 276.292 0.253 40 0 CCABRN C[C@]1(NC(=O)Nc2ncccn2)CCS(=O)(=O)C1 ZINC000575422223 390839404 /nfs/dbraw/zinc/83/94/04/390839404.db2.gz TXLRWPJIEMFUNH-JTQLQIEISA-N 0 0 270.314 0.175 40 0 CCABRN COC(=O)c1cn(C)nc1COCCN1CCOCC1 ZINC000575440960 390840641 /nfs/dbraw/zinc/84/06/41/390840641.db2.gz PPEDEZHFEQACFE-UHFFFAOYSA-N 0 0 283.328 0.056 40 0 CCABRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218368269 130768582 /nfs/dbraw/zinc/76/85/82/130768582.db2.gz USRFBBREVMITDA-OLZOCXBDSA-N 0 0 284.377 0.730 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCCC2)c1Br ZINC000218816101 130770853 /nfs/dbraw/zinc/77/08/53/130770853.db2.gz BSFDESOLJGIUBA-UHFFFAOYSA-N 0 0 294.174 0.967 40 0 CCABRN Cc1ccc(N2CC(=O)N3CCCN3C(=O)C2)cc1 ZINC000001579231 292128953 /nfs/dbraw/zinc/12/89/53/292128953.db2.gz UYJFZMNKAVOSNS-UHFFFAOYSA-N 0 0 259.309 0.791 40 0 CCABRN CO[C@H]1CN(C(=O)c2cnn(C)c2)C[C@@]12CCCO2 ZINC000257332254 286072615 /nfs/dbraw/zinc/07/26/15/286072615.db2.gz XWLKQBRWGUXYTQ-AAEUAGOBSA-N 0 0 265.313 0.440 40 0 CCABRN CCOC[C@@]1(C(N)=S)C[C@@H]1S(=O)(=O)CC ZINC000217972661 286153392 /nfs/dbraw/zinc/15/33/92/286153392.db2.gz HJTWZFHWVCPBOC-CBAPKCEASA-N 0 0 251.373 0.502 40 0 CCABRN C[C@@]1(CO)[NH2+][C@H](C(=O)[O-])C[C@H]2c3ccccc3N[C@@H]21 ZINC000003847512 169916501 /nfs/dbraw/zinc/91/65/01/169916501.db2.gz VFBFHQPANIJOSR-HVTMNAMFSA-N 0 0 262.309 0.762 40 0 CCABRN Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@@H]32)cc1 ZINC000004236107 169946636 /nfs/dbraw/zinc/94/66/36/169946636.db2.gz ZZKKETARBSXKCU-UMSGYPCISA-N 0 0 263.293 0.252 40 0 biogenic,in-vitro CCABRN C[C@@H]1C[C@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O ZINC000004791849 170017834 /nfs/dbraw/zinc/01/78/34/170017834.db2.gz NFDQYBUVHVRNNY-RYVSBMNDSA-N 0 0 297.351 0.156 40 0 CCABRN OC[C@@H]1O[C@H](n2c(Cl)nc3ccccc32)[C@@H](O)[C@@H]1O ZINC000004823941 170023925 /nfs/dbraw/zinc/02/39/25/170023925.db2.gz INKPVXRUWGSVMM-VLEAKVRGSA-N 0 0 284.699 0.301 40 0 CCABRN O[C@@H]1CO[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000004831506 170025396 /nfs/dbraw/zinc/02/53/96/170025396.db2.gz KRNWQNYQBBRLMC-MLGHIDQZSA-N 0 0 252.266 0.221 40 0 in-vitro CCABRN CO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@@H]1O ZINC000004896438 170037255 /nfs/dbraw/zinc/03/72/55/170037255.db2.gz LGNQBGABKCQOCL-DCQANWLSSA-N 0 0 284.333 0.653 40 0 CCABRN O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]cn1 ZINC000004899578 170037731 /nfs/dbraw/zinc/03/77/31/170037731.db2.gz HLXXMJDWTBXTOR-STQMWFEESA-N 0 0 284.319 0.178 40 0 CCABRN COCCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 ZINC000006175217 170180839 /nfs/dbraw/zinc/18/08/39/170180839.db2.gz FEHNGDJYBSBWOK-JTQLQIEISA-N 0 0 286.353 0.116 40 0 CCABRN CN(C)c1ccc(NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])cc1 ZINC000006319912 170191028 /nfs/dbraw/zinc/19/10/28/170191028.db2.gz RIUFWTVCCAZKCP-GFCCVEGCSA-N 0 0 295.339 0.116 40 0 CCABRN C[C@@H]1CC(=O)N=C(SCC(=O)N2CCCCC2)N1 ZINC000006763883 170242143 /nfs/dbraw/zinc/24/21/43/170242143.db2.gz ORAFRJQYLYIANC-SECBINFHSA-N 0 0 269.370 0.997 40 0 CCABRN C[C@@H]1CC(=O)N=C(SCC(=O)NCc2ccco2)N1 ZINC000006794855 170244755 /nfs/dbraw/zinc/24/47/55/170244755.db2.gz VSGVDIMTNHAOEK-MRVPVSSYSA-N 0 0 281.337 0.893 40 0 CCABRN CCOc1ccc(CNn2nnnc2N)cc1OC ZINC000007541728 170289996 /nfs/dbraw/zinc/28/99/96/170289996.db2.gz HDXMOKPGYRFKSU-UHFFFAOYSA-N 0 0 264.289 0.406 40 0 CCABRN COC(=O)c1ccc(NC(=O)CN2CCNC2=S)cc1 ZINC000008378228 170333620 /nfs/dbraw/zinc/33/36/20/170333620.db2.gz XFLPWRAGATUYAC-UHFFFAOYSA-N 0 0 293.348 0.602 40 0 CCABRN Cn1c2[nH]c(Cc3cccc(O)c3)nc2c(=O)n(C)c1=O ZINC000008616176 170342820 /nfs/dbraw/zinc/34/28/20/170342820.db2.gz ILENGPXPEMXQKV-UHFFFAOYSA-N 0 0 286.291 0.257 40 0 CCABRN CC(=O)NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)N1C ZINC000008665090 170344727 /nfs/dbraw/zinc/34/47/27/170344727.db2.gz TWZXXCLGIQVRIT-BJMVGYQFSA-N 0 0 287.275 0.720 40 0 CCABRN C[C@H](O)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000009915384 170390599 /nfs/dbraw/zinc/39/05/99/170390599.db2.gz XDWHSLKVRWVLGT-LURJTMIESA-N 0 0 274.679 0.915 40 0 CCABRN O=c1c2ccccc2[n-]c(=S)n1CCN1CC[NH2+]CC1 ZINC000020467337 171209969 /nfs/dbraw/zinc/20/99/69/171209969.db2.gz NZAPUSDXRAVNAS-UHFFFAOYSA-N 0 0 290.392 0.964 40 0 CCABRN CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000022264975 171383775 /nfs/dbraw/zinc/38/37/75/171383775.db2.gz BQAXHBKIOAXGEB-SSDOTTSWSA-N 0 0 276.745 0.753 40 0 CCABRN CC(C)CNC(=O)CNS(=O)(=O)c1ccccc1 ZINC000045969703 175389792 /nfs/dbraw/zinc/38/97/92/175389792.db2.gz AEWMMMYYCKDTAA-UHFFFAOYSA-N 0 0 270.354 0.737 40 0 CCABRN NC(=O)CCc1cccc([C@H]2CCCN2CC(N)=O)n1 ZINC000072366588 176382053 /nfs/dbraw/zinc/38/20/53/176382053.db2.gz SBNCHUCCHSAYRL-GFCCVEGCSA-N 0 0 276.340 0.122 40 0 CCABRN CC(=O)NCC[C@@H]1CCCN1Cc1nccn1C ZINC000072368069 176383201 /nfs/dbraw/zinc/38/32/01/176383201.db2.gz MFCNVPDODJGILW-LBPRGKRZSA-N 0 0 250.346 0.911 40 0 CCABRN CNC(=O)[C@H]1CCCN(C(=O)c2cnn(C)c2)C1 ZINC000072368560 176383640 /nfs/dbraw/zinc/38/36/40/176383640.db2.gz QGMZALOLNCEDJU-VIFPVBQESA-N 0 0 250.302 0.018 40 0 CCABRN COCCC(=O)N1CCO[C@H](c2ccncn2)C1 ZINC000072383347 176388827 /nfs/dbraw/zinc/38/88/27/176388827.db2.gz VKPFYJMYVPXVMJ-NSHDSACASA-N 0 0 251.286 0.413 40 0 CCABRN Cc1nc(CN2CCOC[C@@H](Cc3cnccn3)C2)no1 ZINC000072386276 176391823 /nfs/dbraw/zinc/39/18/23/176391823.db2.gz KGIUFAPCPNYWOO-LBPRGKRZSA-N 0 0 289.339 0.859 40 0 CCABRN CCOc1ccccc1OC[C@@H]1CNC(=O)CO1 ZINC000077312147 177251112 /nfs/dbraw/zinc/25/11/12/177251112.db2.gz SLTGTEZJMITYRS-JTQLQIEISA-N 0 0 251.282 0.979 40 0 in-vitro CCABRN Cc1ccccc1S(=O)(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000072379580 292634957 /nfs/dbraw/zinc/63/49/57/292634957.db2.gz CYIQKGQTHAWRES-CYBMUJFWSA-N 0 0 298.364 0.260 40 0 CCABRN COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C(C)[C@H]1[C@H](C)C(=O)N2 ZINC000045027612 260649289 /nfs/dbraw/zinc/64/92/89/260649289.db2.gz SGHYDAIDDABXKS-UTEYVOQOSA-N 0 0 293.319 0.730 40 0 CCABRN CC(=O)N1CCN(CC(N)=O)C[C@@H]1c1ccccc1 ZINC000072366597 276993334 /nfs/dbraw/zinc/99/33/34/276993334.db2.gz NJIFEYGSXWNHHY-CYBMUJFWSA-N 0 0 261.325 0.377 40 0 CCABRN CC(=O)N1CCN(CC(=O)N(C)C)C[C@@H]1c1ccccc1 ZINC000257326879 278039707 /nfs/dbraw/zinc/03/97/07/278039707.db2.gz WYYVDWFKSBBBSU-OAHLLOKOSA-N 0 0 289.379 0.980 40 0 CCABRN CSc1nc2ncc3c(cc(C)n(N(C)C)c3=O)n2n1 ZINC000038784019 278179992 /nfs/dbraw/zinc/17/99/92/278179992.db2.gz BQNMZXWGQDSPBV-UHFFFAOYSA-N 0 0 290.352 0.667 40 0 CCABRN Cn1c(/C=c2/sc3n(c2=O)CCN=3)nc2ccccc21 ZINC000005235988 279301388 /nfs/dbraw/zinc/30/13/88/279301388.db2.gz OWKJGHFUOIJIPF-DHZHZOJOSA-N 0 0 284.344 0.259 40 0 CCABRN NC(=S)N/N=c1/c2cccc3cccc(c1=O)c23 ZINC000104099613 279613399 /nfs/dbraw/zinc/61/33/99/279613399.db2.gz RZUVYJOXGYOQIO-PTNGSMBKSA-N 0 0 255.302 0.878 40 0 CCABRN CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccnnc1 ZINC000096065675 279906656 /nfs/dbraw/zinc/90/66/56/279906656.db2.gz IHWLBCREMOVVDV-AVGNSLFASA-N 0 0 277.324 0.885 40 0 CCABRN O=C1C(Cl)=C(Cl)C(=O)N1Nc1ncccn1 ZINC000045007925 280247514 /nfs/dbraw/zinc/24/75/14/280247514.db2.gz YLMTWVSEONSODE-UHFFFAOYSA-N 0 0 259.052 0.862 40 0 CCABRN O=C1Nc2ccccc2S(=O)(=O)N2CCC[C@@H]12 ZINC000072389367 280304208 /nfs/dbraw/zinc/30/42/08/280304208.db2.gz OSMFHCKRJATAID-VIFPVBQESA-N 0 0 252.295 0.792 40 0 CCABRN O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@]1(CO)C=C[C@@H]2O1 ZINC000222256590 280319800 /nfs/dbraw/zinc/31/98/00/280319800.db2.gz PTRCHJYTVZWXFU-ASHKBJFXSA-N 0 0 289.262 0.631 40 0 CCABRN CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1 ZINC000096055872 281956503 /nfs/dbraw/zinc/95/65/03/281956503.db2.gz GOEFOHWPMWLOBB-DTWKUNHWSA-N 0 0 267.358 0.873 40 0 CCABRN CN1c2ccccc2O[C@H]2C[C@@H](C1=O)N(C1COC1)C2 ZINC000096111903 290320394 /nfs/dbraw/zinc/32/03/94/290320394.db2.gz YKLUPJIECJTFAO-AAEUAGOBSA-N 0 0 274.320 0.884 40 0 biogenic,in-vitro CCABRN C[C@H]1CC(=O)n2c(=O)/c(=C\c3ccccn3)sc2=N1 ZINC000016608423 290326526 /nfs/dbraw/zinc/32/65/26/290326526.db2.gz LTMBYBBKSFWGOR-VKHJRQFRSA-N 0 0 273.317 0.186 40 0 CCABRN Nc1nc2c(nc(-c3ccccc3)c[n+]2[O-])c(=O)[nH]1 ZINC000017061834 295368871 /nfs/dbraw/zinc/36/88/71/295368871.db2.gz KHYWGMOSJUAKCR-UHFFFAOYSA-N 0 0 255.237 0.613 40 0 CCABRN O=C1NCS(=O)(=O)c2cc(Br)ccc21 ZINC000217757238 304676245 /nfs/dbraw/zinc/67/62/45/304676245.db2.gz JXXRRXKMTXVLER-UHFFFAOYSA-N 0 0 276.111 0.924 40 0 CCABRN Cc1cccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NS(C)(=O)=O)c1 ZINC000072321673 302036842 /nfs/dbraw/zinc/03/68/42/302036842.db2.gz CRDIKCKVIZOUBO-FDYHWXHSSA-N 0 0 285.365 0.122 40 0 biogenic,in-vitro CCABRN Cc1c[nH]nc1[C@H]1COCCN1CC1(O)CCOCC1 ZINC000257258429 302330116 /nfs/dbraw/zinc/33/01/16/302330116.db2.gz KTURXALZNJKUEJ-GFCCVEGCSA-N 0 0 281.356 0.633 40 0 CCABRN COc1ccc(CN(C(C)=O)[C@H](C)C(=O)NCCO)cc1 ZINC000222971531 327935837 /nfs/dbraw/zinc/93/58/37/327935837.db2.gz XGSXBHCGSONZGA-LLVKDONJSA-N 0 0 294.351 0.541 40 0 CCABRN CCOC(=O)N1CCN(C(=O)c2cnn(C)c2)CC1 ZINC000074716965 327121442 /nfs/dbraw/zinc/12/14/42/327121442.db2.gz BTGRODRFWVHXJT-UHFFFAOYSA-N 0 0 266.301 0.334 40 0 CCABRN COC(=O)[C@H](Cc1cn(C)nn1)NC(=O)OC(C)(C)C ZINC000083317405 333208272 /nfs/dbraw/zinc/20/82/72/333208272.db2.gz PDPYKUKNSSUZEC-VIFPVBQESA-N 0 0 284.316 0.424 40 0 CCABRN CC[C@H](CO)NC(=O)N[C@H]1CCN(c2ccccc2)C1=O ZINC000069476118 522219878 /nfs/dbraw/zinc/21/98/78/522219878.db2.gz YXLJAYSMNQZJMI-YPMHNXCESA-N 0 0 291.351 0.862 40 0 CCABRN O=C1[C@H]2C(O)[C@H]3C(=O)[C@H]4[C@@H]5C6C7[C@@H]4C=C[C@@H]7[C@@H]1[C@@H]6[C@H]2[C@@H]53 ZINC000104291416 534846708 /nfs/dbraw/zinc/84/67/08/534846708.db2.gz BUXVXPFIGQLURW-VTHYJLDWSA-N 0 0 268.312 0.531 40 0 CCABRN Cc1ccc(S(=O)(=O)NC(C)C)cc1C(N)=O ZINC000070237675 525562279 /nfs/dbraw/zinc/56/22/79/525562279.db2.gz YEKUGILHFJQFLJ-UHFFFAOYSA-N 0 0 256.327 0.781 40 0 CCABRN Nc1ccccc1C(=O)OCC(=O)N1CCOCC1 ZINC000006896515 527524279 /nfs/dbraw/zinc/52/42/79/527524279.db2.gz FADBRIOTVSPUPO-UHFFFAOYSA-N 0 0 264.281 0.284 40 0 CCABRN CCOCCCNC(=O)C(=O)NCCCOCC ZINC000004893068 528670444 /nfs/dbraw/zinc/67/04/44/528670444.db2.gz BSRSWXFSDRFWCJ-UHFFFAOYSA-N 0 0 260.334 0.072 40 0 CCABRN Nc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000217413064 567168495 /nfs/dbraw/zinc/16/84/95/567168495.db2.gz PHFHCZHBULNOSV-VHSXEESVSA-N 0 0 283.378 0.129 40 0 CCABRN CC(C)OCCCNC(=O)c1nn(CCF)cc1N ZINC000685936105 570388542 /nfs/dbraw/zinc/38/85/42/570388542.db2.gz FIXPMVKMIPAARX-UHFFFAOYSA-N 0 0 272.324 0.980 40 0 CCABRN COc1ccnc(NC2CCS(=O)(=O)CC2)n1 ZINC000164482785 636873818 /nfs/dbraw/zinc/87/38/18/636873818.db2.gz GEKABPBHDUPIEP-UHFFFAOYSA-N 0 0 257.315 0.474 40 0 CCABRN Cc1cc(C)n(CCC(=O)NCCN2CCOCC2)n1 ZINC000027969164 647533921 /nfs/dbraw/zinc/53/39/21/647533921.db2.gz PHPYCYHELWZVTQ-UHFFFAOYSA-N 0 0 280.372 0.338 40 0 CCABRN CS(=O)(=O)c1ccc([C@@H]2NC3(CCC3)NC2=O)cc1 ZINC000090661459 349441190 /nfs/dbraw/zinc/44/11/90/349441190.db2.gz BDJDUCAFAPCVQV-NSHDSACASA-N 0 0 280.349 0.731 40 0 CCABRN C[C@]1(CO)C[C@H]2[C@H](C1)[C@](C)(O)CC1=C(COC1=O)[C@H]2O ZINC000252504704 230401281 /nfs/dbraw/zinc/40/12/81/230401281.db2.gz DBKIEMOKQWYZOA-XTRIDRKHSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN Cc1ccc(S(=O)(=O)N2CC3(C2)CNC(=O)C3)cc1 ZINC000390822368 230402563 /nfs/dbraw/zinc/40/25/63/230402563.db2.gz ODNMKJMWWJTJDS-UHFFFAOYSA-N 0 0 280.349 0.506 40 0 CCABRN COCC(=O)N1CC[C@@]2(CC(=O)N(c3cncnc3)C2)C1 ZINC000096050852 185074416 /nfs/dbraw/zinc/07/44/16/185074416.db2.gz HDTCXGGDZAHYDS-CQSZACIVSA-N 0 0 290.323 0.078 40 0 CCABRN COCC(=O)N1CC[C@]2(CC(=O)N(c3cncnc3)C2)C1 ZINC000096050851 185074854 /nfs/dbraw/zinc/07/48/54/185074854.db2.gz HDTCXGGDZAHYDS-AWEZNQCLSA-N 0 0 290.323 0.078 40 0 CCABRN C[C@H]1CCCN1C(=O)c1n[nH]c2c1CN(C(N)=O)CC2 ZINC000096066617 185084289 /nfs/dbraw/zinc/08/42/89/185084289.db2.gz JCKAXTIMGKIDGK-QMMMGPOBSA-N 0 0 277.328 0.471 40 0 CCABRN C[C@@H]1CCCN1C(=O)c1n[nH]c2c1CN(C(N)=O)CC2 ZINC000096066616 185084472 /nfs/dbraw/zinc/08/44/72/185084472.db2.gz JCKAXTIMGKIDGK-MRVPVSSYSA-N 0 0 277.328 0.471 40 0 CCABRN C[C@H]1C[C@@H]1C(=O)N1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000096070870 185086724 /nfs/dbraw/zinc/08/67/24/185086724.db2.gz YFCQZUITHJFBGD-UWVGGRQHSA-N 0 0 272.370 0.136 40 0 CCABRN CN(C)C(=O)NC[C@H]1CC2(CN(c3nncs3)C2)CO1 ZINC000096078071 185089809 /nfs/dbraw/zinc/08/98/09/185089809.db2.gz GXALQLITAWQFNV-SECBINFHSA-N 0 0 297.384 0.405 40 0 CCABRN OCCOCc1ncn2c1CN(c1ncccn1)CCC2 ZINC000096085061 185092380 /nfs/dbraw/zinc/09/23/80/185092380.db2.gz IUOYOTUGUVDHJN-UHFFFAOYSA-N 0 0 289.339 0.592 40 0 CCABRN CCOC(=O)[C@H]1CN(C(=O)COC)Cc2ncn(CC)c21 ZINC000096100435 185097570 /nfs/dbraw/zinc/09/75/70/185097570.db2.gz DLYPTHAELQOLHS-JTQLQIEISA-N 0 0 295.339 0.538 40 0 CCABRN Cc1noc([C@]23COC[C@H]2CN(S(=O)(=O)C2CC2)C3)n1 ZINC000096110054 185100181 /nfs/dbraw/zinc/10/01/81/185100181.db2.gz TYSSJYWIIOWJKG-BXKDBHETSA-N 0 0 299.352 0.070 40 0 CCABRN COCC(=O)NC[C@H]1COCc2nc3cccnc3n21 ZINC000096112551 185101613 /nfs/dbraw/zinc/10/16/13/185101613.db2.gz QZWCWHADKRICPZ-VIFPVBQESA-N 0 0 276.296 0.265 40 0 biogenic,in-vitro CCABRN CN1c2cnc(N)nc2[C@H]2SC=C[C@H]2S1(=O)=O ZINC000101300173 349662062 /nfs/dbraw/zinc/66/20/62/349662062.db2.gz XDTHBKHGGQHODK-SVRRBLITSA-N 0 0 270.339 0.509 40 0 CCABRN COC(=O)COC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O ZINC000113548322 349815345 /nfs/dbraw/zinc/81/53/45/349815345.db2.gz OJYQCGUBDQMBKB-GFCCVEGCSA-N 0 0 295.291 0.156 40 0 CCABRN NS(=O)(=O)c1ccc(Br)c2nc[nH]c21 ZINC000085400096 179051638 /nfs/dbraw/zinc/05/16/38/179051638.db2.gz VUUFAEJCQUHWFG-UHFFFAOYSA-N 0 0 276.115 0.973 40 0 CCABRN COCCN1C[C@H]2CN(Cc3ccccn3)CCN2C1=O ZINC000085436248 179062960 /nfs/dbraw/zinc/06/29/60/179062960.db2.gz VSTVEJKAJYGLSV-CQSZACIVSA-N 0 0 290.367 0.650 40 0 biogenic,in-vitro CCABRN COc1ccccc1C(=O)N1CCN2C(=O)NC[C@H]2C1 ZINC000085436043 179063192 /nfs/dbraw/zinc/06/31/92/179063192.db2.gz ADIXQORWOKWEGM-JTQLQIEISA-N 0 0 275.308 0.545 40 0 biogenic,in-vitro CCABRN COc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)cc1OC ZINC000085468687 179074166 /nfs/dbraw/zinc/07/41/66/179074166.db2.gz KOACYMUKPNMSST-QJPTWQEYSA-N 0 0 295.335 0.565 40 0 CCABRN CCc1ccc(-n2ncc3c2ncn(N)c3=N)cc1 ZINC000103707190 185855415 /nfs/dbraw/zinc/85/54/15/185855415.db2.gz RCTOXCSORKKSAV-UHFFFAOYSA-N 0 0 254.297 0.978 40 0 CCABRN CCOC(=O)Cn1c(C)cnc(Br)c1=O ZINC000001436085 347955440 /nfs/dbraw/zinc/95/54/40/347955440.db2.gz NHAOOSRGGOXZGW-UHFFFAOYSA-N 0 0 275.102 0.877 40 0 CCABRN COC(=O)C(=N)NC[C@H](C)NC(=O)c1ccccc1 ZINC000001569203 347956007 /nfs/dbraw/zinc/95/60/07/347956007.db2.gz SMGAYMBXOWASIR-VIFPVBQESA-N 0 0 263.297 0.545 40 0 CCABRN COc1ccc(-n2c(N)cc(=O)[nH]c2=O)c(OC)c1 ZINC000001452736 347956147 /nfs/dbraw/zinc/95/61/47/347956147.db2.gz BLGKPSHEVZOWDX-UHFFFAOYSA-N 0 0 263.253 0.125 40 0 CCABRN [NH3+][C@H](CCSCCSCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000001674996 347959421 /nfs/dbraw/zinc/95/94/21/347959421.db2.gz IONUJTAFZALWBL-HTQZYQBOSA-N 0 0 296.414 0.057 40 0 CCABRN CC(C)CCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000001666589 347959506 /nfs/dbraw/zinc/95/95/06/347959506.db2.gz VLJKEQVJDMCCRE-UHFFFAOYSA-N 0 0 250.302 0.480 40 0 CCABRN O=C(OCCO)c1oc2ccccc2c1OCCO ZINC000001673921 347959634 /nfs/dbraw/zinc/95/96/34/347959634.db2.gz YIWVHHLQXYGQAZ-UHFFFAOYSA-N 0 0 266.249 0.953 40 0 CCABRN COC(=O)C(=O)[C@@](F)(C(=O)OC)[C@H](OC(C)=O)C(C)C ZINC000001676011 347959669 /nfs/dbraw/zinc/95/96/69/347959669.db2.gz RSYSWZRHRYIUNQ-SKDRFNHKSA-N 0 0 292.259 0.198 40 0 CCABRN COc1ccc(C(=O)Nc2c(N)ncnc2N)cc1 ZINC000001749415 347962947 /nfs/dbraw/zinc/96/29/47/347962947.db2.gz QZHKQMLVWQWPCG-UHFFFAOYSA-N 0 0 259.269 0.902 40 0 CCABRN CC[C@]1(CCO)C(=O)N=C(Nc2ccccc2)NC1=O ZINC000002035558 347964866 /nfs/dbraw/zinc/96/48/66/347964866.db2.gz KOXROHHNCGDLDO-UHFFFAOYSA-N 0 0 275.308 0.890 40 0 CCABRN NC(=O)Cn1nnc(-c2ccccc2NC(=O)C2CC2)n1 ZINC000000413969 347946926 /nfs/dbraw/zinc/94/69/26/347946926.db2.gz RPYAKZPAUPZWCN-UHFFFAOYSA-N 0 0 286.295 0.174 40 0 CCABRN COc1cc(C(=O)Nc2nnnn2C)cc(OC)c1OC ZINC000000514926 347949181 /nfs/dbraw/zinc/94/91/81/347949181.db2.gz IOGRJODGBDVACP-UHFFFAOYSA-N 0 0 293.283 0.488 40 0 CCABRN Cn1c(SCC(=O)N2CCOCC2)nc2cccnc21 ZINC000004093543 347989098 /nfs/dbraw/zinc/98/90/98/347989098.db2.gz DHZREWKXPYTRLE-UHFFFAOYSA-N 0 0 292.364 0.919 40 0 CCABRN COCCNC(=O)Cn1nnc(-c2ccc(C)cc2)n1 ZINC000004213660 347991455 /nfs/dbraw/zinc/99/14/55/347991455.db2.gz DTQCPSNDQUMQNE-UHFFFAOYSA-N 0 0 275.312 0.411 40 0 CCABRN C[NH+](C)[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-] ZINC000004280044 347992106 /nfs/dbraw/zinc/99/21/06/347992106.db2.gz RELCLAYHXOXCQR-JTQLQIEISA-N 0 0 252.270 0.736 40 0 CCABRN CCO[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000004537897 347997126 /nfs/dbraw/zinc/99/71/26/347997126.db2.gz OSPOBRCWZOKNRC-SRVKXCTJSA-N 0 0 258.270 0.799 40 0 CCABRN C[NH+](C)CCNC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000013676292 348029441 /nfs/dbraw/zinc/02/94/41/348029441.db2.gz JEOGIEBFKKEZCR-UHFFFAOYSA-N 0 0 285.369 0.350 40 0 CCABRN COC[C@@H](C)NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000013688923 348029462 /nfs/dbraw/zinc/02/94/62/348029462.db2.gz LBCBENURIIFYIV-UTUOFQBUSA-N 0 0 294.351 0.479 40 0 CCABRN CC(=O)N1Cc2cn(C)nc2[C@H](C(=O)NC2(C)CCC2)C1 ZINC000019701760 348067265 /nfs/dbraw/zinc/06/72/65/348067265.db2.gz FGAYJQGEOVIRBH-GFCCVEGCSA-N 0 0 290.367 0.925 40 0 CCABRN Cc1nc(C)c(CC(=O)NCCCn2ccnc2)c(=O)[nH]1 ZINC000019937516 348073944 /nfs/dbraw/zinc/07/39/44/348073944.db2.gz YXSFOFGTMOSHSX-UHFFFAOYSA-N 0 0 289.339 0.332 40 0 CCABRN Cn1cc(CNS(=O)(=O)c2ccccc2)cn1 ZINC000014249166 348034821 /nfs/dbraw/zinc/03/48/21/348034821.db2.gz PUDKBYSDAOUQGF-UHFFFAOYSA-N 0 0 251.311 0.899 40 0 CCABRN COC(=O)[C@@H]1OC(c2ccccc2)O[C@@H]1C(=O)OC ZINC000014720659 348036425 /nfs/dbraw/zinc/03/64/25/348036425.db2.gz FMSYNRGOFIGJMM-HWYHXSKPSA-N 0 0 266.249 0.815 40 0 CCABRN O=C1c2ccccc2N=C1NNC1=CS(=O)(=O)C=C1 ZINC000017013643 348051826 /nfs/dbraw/zinc/05/18/26/348051826.db2.gz YSDTYTUUTOLWFC-UHFFFAOYSA-N 0 0 275.289 0.791 40 0 CCABRN Nc1nc(N)c2nc(-c3ccccc3)c(=O)[nH]c2n1 ZINC000017289599 348053442 /nfs/dbraw/zinc/05/34/42/348053442.db2.gz USTXKGPQJJRCTO-UHFFFAOYSA-N 0 0 254.253 0.957 40 0 in-vitro CCABRN CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O ZINC000031161457 348123112 /nfs/dbraw/zinc/12/31/12/348123112.db2.gz VCSXCHXOFPVNGS-TVMMDAIPSA-N 0 0 282.336 0.379 40 0 biogenic,in-vitro CCABRN COc1ccc(C[C@H](O)CN2CCOCC2)cc1 ZINC000022027634 348080774 /nfs/dbraw/zinc/08/07/74/348080774.db2.gz HHRLBIOIDVVGOR-ZDUSSCGKSA-N 0 0 251.326 0.931 40 0 in-vitro CCABRN CCCC(=O)N([C@@H](C)C(=O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000032641306 348136293 /nfs/dbraw/zinc/13/62/93/348136293.db2.gz GBKGIDYJKWQGTM-UWVGGRQHSA-N 0 0 291.369 0.364 40 0 CCABRN CCN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000036646475 348168662 /nfs/dbraw/zinc/16/86/62/348168662.db2.gz OIVGUJLRSRDVSO-UHFFFAOYSA-N 0 0 271.342 0.224 40 0 CCABRN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-] ZINC000032026478 348129754 /nfs/dbraw/zinc/12/97/54/348129754.db2.gz OGGRSJFVXREKOR-VGMNWLOBSA-N 0 0 262.375 0.682 40 0 endogenous,in-vitro CCABRN NC(=O)c1ccc(NC(=O)C(=O)N2CCCCC2)cc1 ZINC000032119176 348131545 /nfs/dbraw/zinc/13/15/45/348131545.db2.gz DHFHXPRLZHGSES-UHFFFAOYSA-N 0 0 275.308 0.737 40 0 CCABRN O=C(CN1CCN(c2ncccn2)CC1)N1CCCC1 ZINC000054530903 348558613 /nfs/dbraw/zinc/55/86/13/348558613.db2.gz RMJDSHGIULLUHK-UHFFFAOYSA-N 0 0 275.356 0.221 40 0 CCABRN O=C([O-])Cn1cc(CNCC[NH2+]CCO)c2ccccc21 ZINC000062718622 348668966 /nfs/dbraw/zinc/66/89/66/348668966.db2.gz DMLXYUMHXKGFSH-UHFFFAOYSA-N 0 0 291.351 0.397 40 0 CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N[C@@H]1C ZINC000255004288 352539744 /nfs/dbraw/zinc/53/97/44/352539744.db2.gz XVOQMOGMRVWPRN-YNFQOJQRSA-N 0 0 271.313 0.294 40 0 CCABRN CCOc1ccc(N2C[C@@H](C(N)=O)CC2=O)c(N)c1 ZINC000070461196 348891358 /nfs/dbraw/zinc/89/13/58/348891358.db2.gz VVRLXBQEHLDLQK-QMMMGPOBSA-N 0 0 263.297 0.506 40 0 CCABRN Cc1cc(N2CCN(C(C)C)[C@H](C(N)=O)C2)ncn1 ZINC000072365980 348921310 /nfs/dbraw/zinc/92/13/10/348921310.db2.gz VLEJXMYNDQPIKI-NSHDSACASA-N 0 0 263.345 0.169 40 0 CCABRN CCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]2C(=O)O3)s1 ZINC000075162576 349025614 /nfs/dbraw/zinc/02/56/14/349025614.db2.gz LBHLWHVSPFXDPB-VXNVDRBHSA-N 0 0 287.362 0.999 40 0 CCABRN Cn1nccc1CN1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108526905 186220549 /nfs/dbraw/zinc/22/05/49/186220549.db2.gz TWEGUBAHZYNYPK-UHFFFAOYSA-N 0 0 298.412 0.324 40 0 CCABRN CN1CC2(CCC1=O)CCN(C(=O)c1ccncn1)CC2 ZINC000108535477 186221767 /nfs/dbraw/zinc/22/17/67/186221767.db2.gz IFEPAXBYJXWHDD-UHFFFAOYSA-N 0 0 288.351 0.951 40 0 CCABRN C[C@H]1OCC[C@@H]1[S@](=O)CC(=O)NCc1ccco1 ZINC000110693035 186312662 /nfs/dbraw/zinc/31/26/62/186312662.db2.gz FQXFYNSKGRWLJH-TUFKUPSJSA-N 0 0 271.338 0.822 40 0 CCABRN C[C@@H](c1nnnn1C)S(=O)(=O)c1ccc(O)cc1 ZINC000188932474 351640980 /nfs/dbraw/zinc/64/09/80/351640980.db2.gz NSXNWUYLONOQTK-ZETCQYMHSA-N 0 0 268.298 0.451 40 0 CCABRN O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1Nc1ccccc1 ZINC000217419547 351947540 /nfs/dbraw/zinc/94/75/40/351947540.db2.gz WVYYYMLJWFLSNH-ZJUUUORDSA-N 0 0 267.310 0.204 40 0 CCABRN COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1S(C)(=O)=O ZINC000217897080 351951675 /nfs/dbraw/zinc/95/16/75/351951675.db2.gz QMYLXFDMTWSOQM-KXUCPTDWSA-N 0 0 261.343 0.752 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218583736 351959637 /nfs/dbraw/zinc/95/96/37/351959637.db2.gz QXZYBMOFXWTNRG-HOSYDEDBSA-N 0 0 287.312 0.366 40 0 CCABRN CNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1 ZINC000225954321 352018382 /nfs/dbraw/zinc/01/83/82/352018382.db2.gz NCKKVGWIYXKQBV-LLVKDONJSA-N 0 0 286.353 0.422 40 0 CCABRN CS(=O)(=O)NCC[C@@H]1CN(C2CCC2)Cc2ccnn21 ZINC000247521133 352419641 /nfs/dbraw/zinc/41/96/41/352419641.db2.gz LOGNSBWAHBSNIN-CYBMUJFWSA-N 0 0 298.412 0.732 40 0 CCABRN COCC(=O)NC[C@@H]1CN(C(C)C)Cc2ccnn21 ZINC000248017237 352429031 /nfs/dbraw/zinc/42/90/31/352429031.db2.gz SXNLDMWLFMMTCG-GFCCVEGCSA-N 0 0 266.345 0.411 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnco2)n1 ZINC000257216300 352552244 /nfs/dbraw/zinc/55/22/44/352552244.db2.gz CTXBIYWVESRMCS-VIFPVBQESA-N 0 0 262.269 0.920 40 0 CCABRN CN(C)Cc1c[nH]c([C@H]2CN(c3ncccn3)CCO2)n1 ZINC000257215199 352552339 /nfs/dbraw/zinc/55/23/39/352552339.db2.gz CPCXBJPLOUTUID-GFCCVEGCSA-N 0 0 288.355 0.839 40 0 CCABRN Cc1cnc(N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)nc1 ZINC000286586824 353597653 /nfs/dbraw/zinc/59/76/53/353597653.db2.gz NRSPVTWDQQBESO-LBPRGKRZSA-N 0 0 298.412 0.893 40 0 CCABRN COC[C@H]1CCN(C)C2(CN(C(=O)c3cnccn3)C2)C1 ZINC000306134528 354172993 /nfs/dbraw/zinc/17/29/93/354172993.db2.gz NQGBRZLRLVOXEE-LBPRGKRZSA-N 0 0 290.367 0.659 40 0 CCABRN COc1nccc(NC(=O)N2CCO[C@H]([C@@H](C)O)C2)n1 ZINC000333858989 354806289 /nfs/dbraw/zinc/80/62/89/354806289.db2.gz YYHOFYYTMQIDGR-BDAKNGLRSA-N 0 0 282.300 0.099 40 0 CCABRN COCC(=O)NC[C@H]1CN(C(=O)C(C)C)Cc2ccnn21 ZINC000575404881 359043886 /nfs/dbraw/zinc/04/38/86/359043886.db2.gz FLCQWQDVQDEPST-LBPRGKRZSA-N 0 0 294.355 0.185 40 0 CCABRN CO[C@H]1CN(c2cnccn2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585276950 359258396 /nfs/dbraw/zinc/25/83/96/359258396.db2.gz SVXPVUSDFPNCBJ-STQMWFEESA-N 0 0 290.367 0.940 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1cccn1C ZINC000585276042 359258443 /nfs/dbraw/zinc/25/84/43/359258443.db2.gz LISFGTPUAOMTEV-CQSZACIVSA-N 0 0 279.340 0.522 40 0 CCABRN COC[C@H]1CCn2nccc2CN1CC(=O)N(C)C ZINC000585097479 359247541 /nfs/dbraw/zinc/24/75/41/359247541.db2.gz MFYABEIICADLPC-GFCCVEGCSA-N 0 0 266.345 0.192 40 0 CCABRN CCOCC(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@@H]1C ZINC000585096492 359248407 /nfs/dbraw/zinc/24/84/07/359248407.db2.gz QFBPACYGXRZBLG-JTQLQIEISA-N 0 0 294.355 0.525 40 0 CCABRN CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cccs3)C[C@H]12 ZINC000585109105 359249542 /nfs/dbraw/zinc/24/95/42/359249542.db2.gz VHEKTUDBHWNCNL-DTWKUNHWSA-N 0 0 293.348 0.663 40 0 CCABRN CCS(=O)(=O)N1CCOC[C@@H]1c1nc(C)c[nH]1 ZINC000585181454 359255368 /nfs/dbraw/zinc/25/53/68/359255368.db2.gz JPMBVLZWTIJYHV-SECBINFHSA-N 0 0 259.331 0.441 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2ccco2)[C@@H]1O ZINC000585286975 359260365 /nfs/dbraw/zinc/26/03/65/359260365.db2.gz PPPLROWXODDHCH-JVCCUYLTSA-N 0 0 281.308 0.526 40 0 CCABRN Cn1cc(/C=C/C(=O)N2C[C@@H]3C[C@@H](O)C[C@@H]3C2)cn1 ZINC000585290341 359261462 /nfs/dbraw/zinc/26/14/62/359261462.db2.gz QKRJXJBDDFFJRO-VEQGQQGESA-N 0 0 261.325 0.663 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ncccc2O)[C@@H]1OC ZINC000585288334 359261841 /nfs/dbraw/zinc/26/18/41/359261841.db2.gz VUDCVMRVXGYMHB-XWIASGKRSA-N 0 0 296.323 0.288 40 0 CCABRN CCNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C ZINC000225880405 189766657 /nfs/dbraw/zinc/76/66/57/189766657.db2.gz ATNHPXIXMXYXPU-UHFFFAOYSA-N 0 0 277.371 0.597 40 0 CCABRN Cc1nn(C)c(F)c1CNc1ccn(CCO)n1 ZINC000256049930 190002968 /nfs/dbraw/zinc/00/29/68/190002968.db2.gz BZMKWLSSITYEEE-UHFFFAOYSA-N 0 0 253.281 0.669 40 0 CCABRN CC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O ZINC000257202024 190010797 /nfs/dbraw/zinc/01/07/97/190010797.db2.gz AKDVXTDTWAKUOO-MQYQWHSLSA-N 0 0 265.309 0.454 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)c2ccnc(C)n2)[C@H]1O ZINC000257206141 190011353 /nfs/dbraw/zinc/01/13/53/190011353.db2.gz BCAMXATVPSNNOH-IJLUTSLNSA-N 0 0 265.313 0.395 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)=O)CCN1Cc1ccccc1F ZINC000257210707 190012121 /nfs/dbraw/zinc/01/21/21/190012121.db2.gz BVUSCTRQWUMTSF-AWEZNQCLSA-N 0 0 293.342 0.604 40 0 CCABRN O=C(CCCn1ccnc1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257209092 190012335 /nfs/dbraw/zinc/01/23/35/190012335.db2.gz BOXABRZUPZRQSM-ZDUSSCGKSA-N 0 0 289.339 0.987 40 0 CCABRN Cn1ccc(C(=O)N2CCOC[C@H]2c2cc[nH]n2)n1 ZINC000257218166 190013902 /nfs/dbraw/zinc/01/39/02/190013902.db2.gz DCBZMCFVQMVYNI-NSHDSACASA-N 0 0 261.285 0.357 40 0 CCABRN Cn1ccc(C(=O)N2CCOC[C@@H]2c2cc[nH]n2)n1 ZINC000257218165 190013952 /nfs/dbraw/zinc/01/39/52/190013952.db2.gz DCBZMCFVQMVYNI-LLVKDONJSA-N 0 0 261.285 0.357 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2nc(C)c[nH]2)C1 ZINC000257234457 190016608 /nfs/dbraw/zinc/01/66/08/190016608.db2.gz GTOYXZWMNYSKQX-SECBINFHSA-N 0 0 259.331 0.441 40 0 CCABRN O=C1CO[C@H]2CN(Cc3c[nH]nc3-c3ccccc3)C[C@@H]2N1 ZINC000257223271 190014801 /nfs/dbraw/zinc/01/48/01/190014801.db2.gz DWPLZGQTTOOWRP-KBPBESRZSA-N 0 0 298.346 0.776 40 0 CCABRN COCCN1C(=O)CO[C@H]2CN(Cc3cccs3)C[C@@H]21 ZINC000257252428 190020722 /nfs/dbraw/zinc/02/07/22/190020722.db2.gz JUTBLENDOKPTAM-STQMWFEESA-N 0 0 296.392 0.806 40 0 CCABRN CC(=O)N1CCN(C)C[C@H]1C(=O)Nc1ccc(F)cc1 ZINC000257264300 190022980 /nfs/dbraw/zinc/02/29/80/190022980.db2.gz LTUBDOJTGNIQGE-ZDUSSCGKSA-N 0 0 279.315 0.927 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)Cc2cccs2)CC[C@@H]1O ZINC000257269453 190024219 /nfs/dbraw/zinc/02/42/19/190024219.db2.gz MPYRQLXFSAVNCT-STQMWFEESA-N 0 0 296.392 0.779 40 0 CCABRN Cc1cn(C)c([C@@H]2CCN(C(=O)CN3CCOCC3)C2)n1 ZINC000257259272 190021265 /nfs/dbraw/zinc/02/12/65/190021265.db2.gz KXPIEWOZVYSIGE-CYBMUJFWSA-N 0 0 292.383 0.377 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)CCc2ccc(F)cc2)CCN1 ZINC000257290683 190027646 /nfs/dbraw/zinc/02/76/46/190027646.db2.gz QDXOJXDAZIZBBN-ZDUSSCGKSA-N 0 0 293.342 0.305 40 0 CCABRN Cc1nccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)n1 ZINC000257282024 190026417 /nfs/dbraw/zinc/02/64/17/190026417.db2.gz ORZKRUVKYVUPIM-YUSALJHKSA-N 0 0 265.313 0.179 40 0 CCABRN O=C(Cc1cccnc1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257286308 190027082 /nfs/dbraw/zinc/02/70/82/190027082.db2.gz PLCBEJDSBGTOAI-CYBMUJFWSA-N 0 0 272.308 0.947 40 0 CCABRN Cc1ocnc1C(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257269398 190024281 /nfs/dbraw/zinc/02/42/81/190024281.db2.gz MPURJYNZPDLMDQ-JTQLQIEISA-N 0 0 262.269 0.920 40 0 CCABRN CC(=O)N[C@H]1CCN(Cc2nccs2)CC[C@@H]1O ZINC000257303795 190030412 /nfs/dbraw/zinc/03/04/12/190030412.db2.gz SITHHPBUYWQWBH-QWRGUYRKSA-N 0 0 269.370 0.605 40 0 CCABRN O=C(c1cnn2cccnc12)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257318711 190033518 /nfs/dbraw/zinc/03/35/18/190033518.db2.gz VPASQNMDKUGYAF-GFCCVEGCSA-N 0 0 298.306 0.666 40 0 CCABRN O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1ccncc1 ZINC000257318377 190033566 /nfs/dbraw/zinc/03/35/66/190033566.db2.gz VNQJFCSZKIBIOL-IJLUTSLNSA-N 0 0 250.298 0.476 40 0 CCABRN CCCCc1nc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)c[nH]1 ZINC000257328727 190034832 /nfs/dbraw/zinc/03/48/32/190034832.db2.gz XGWDAJWYXJKDHT-RYUDHWBXSA-N 0 0 278.356 0.452 40 0 CCABRN CCc1cc(C(=O)N2CCO[C@](C)(C(=O)NC)C2)no1 ZINC000257328525 190035147 /nfs/dbraw/zinc/03/51/47/190035147.db2.gz XGAMXRWMLRXWSG-ZDUSSCGKSA-N 0 0 281.312 0.214 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1O ZINC000257332696 190035762 /nfs/dbraw/zinc/03/57/62/190035762.db2.gz XYHPBZSXZNACIG-NXEZZACHSA-N 0 0 283.353 0.081 40 0 CCABRN CCc1cc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)no1 ZINC000257337456 190036441 /nfs/dbraw/zinc/03/64/41/190036441.db2.gz YSVGJKLQIRQSSB-FBIMIBRVSA-N 0 0 254.286 0.241 40 0 CCABRN CNc1nccnc1[C@H]1CN(C(=O)c2cnco2)CCO1 ZINC000257342003 190037403 /nfs/dbraw/zinc/03/74/03/190037403.db2.gz ZMRNUMBOOKZNAE-SNVBAGLBSA-N 0 0 289.295 0.720 40 0 CCABRN O=C1C[C@H]2[C@@H](CCN2c2ncccn2)N1c1cncnc1 ZINC000096081352 284848590 /nfs/dbraw/zinc/84/85/90/284848590.db2.gz OMCRYFMLUFZETO-NEPJUHHUSA-N 0 0 282.307 0.651 40 0 CCABRN O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1CC(=O)[C@@H]2CC1=O ZINC000004872056 284989765 /nfs/dbraw/zinc/98/97/65/284989765.db2.gz FYBYTIAYCLNTRP-NUZBWSBOSA-N 0 0 283.283 0.970 40 0 CCABRN O=C1CO[C@H]2CCN(Cc3cncs3)C[C@@H]2N1 ZINC000257273515 296340828 /nfs/dbraw/zinc/34/08/28/296340828.db2.gz NGXAKXKBHBTIHN-UWVGGRQHSA-N 0 0 253.327 0.232 40 0 CCABRN O=c1[nH]cnc2c1cnn2-c1ccc2c(c1)OCCO2 ZINC000019723821 285201808 /nfs/dbraw/zinc/20/18/08/285201808.db2.gz VBLGKIURBJUQTK-UHFFFAOYSA-N 0 0 270.248 0.880 40 0 CCABRN O=C1[C@H](CN2CCOCC2)CC[C@H]1CN1CCOCC1 ZINC000031924362 296428435 /nfs/dbraw/zinc/42/84/35/296428435.db2.gz FGJDJQZYWYTSJE-KBPBESRZSA-N 0 0 282.384 0.246 40 0 CCABRN CN(C)C(=O)c1cnc2n1CCN(Cc1cccnc1)C2 ZINC000096198647 256819758 /nfs/dbraw/zinc/81/97/58/256819758.db2.gz JIQAZSCSMYGRDE-UHFFFAOYSA-N 0 0 285.351 0.996 40 0 CCABRN CC(=O)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21 ZINC000096185951 256815874 /nfs/dbraw/zinc/81/58/74/256815874.db2.gz UJSVBTRNLAKRSL-DLOVCJGASA-N 0 0 295.364 0.651 40 0 CCABRN CCS(=O)(=O)N1CC2(C1)CCN(c1ncccn1)C2 ZINC000096202583 256823022 /nfs/dbraw/zinc/82/30/22/256823022.db2.gz USHSBZAQAFVWPZ-UHFFFAOYSA-N 0 0 282.369 0.338 40 0 CCABRN CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)C1CC1)C2 ZINC000096215145 256825499 /nfs/dbraw/zinc/82/54/99/256825499.db2.gz QMESXJGILVTREG-ZDUSSCGKSA-N 0 0 286.397 0.813 40 0 CCABRN CCOC(=O)C[C@@]1(c2ccccc2)NC(=O)NC1=O ZINC000005716983 388763267 /nfs/dbraw/zinc/76/32/67/388763267.db2.gz MOOYUXURIHQXOJ-ZDUSSCGKSA-N 0 0 262.265 0.675 40 0 CCABRN O=C1c2ccccc2C(=O)N1C[C@H]1CCS(=O)(=O)C1 ZINC000012175771 388779605 /nfs/dbraw/zinc/77/96/05/388779605.db2.gz IUSNAXZFDOXQKI-SECBINFHSA-N 0 0 279.317 0.717 40 0 CCABRN O=C1[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)N1Cc1ccncc1 ZINC000016989723 388789938 /nfs/dbraw/zinc/78/99/38/388789938.db2.gz HTMHCYIBYXFDHW-IWDIQUIJSA-N 0 0 258.277 0.744 40 0 CCABRN O=C(CSc1nc[nH]n1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000032801505 388832797 /nfs/dbraw/zinc/83/27/97/388832797.db2.gz JJWUZDQIFMUOAG-UHFFFAOYSA-N 0 0 290.308 0.705 40 0 CCABRN O=C(c1conc1[C@@H]1CCCCN1)N1CCOCC1 ZINC000072208438 388959524 /nfs/dbraw/zinc/95/95/24/388959524.db2.gz PZRVGDVJYXTRKT-NSHDSACASA-N 0 0 265.313 0.962 40 0 CCABRN COc1cc([C@@H]2C[C@@]2([NH3+])C(=O)[O-])cc(OC)c1O ZINC000062713202 388938936 /nfs/dbraw/zinc/93/89/36/388938936.db2.gz DBLLJIVVSFDCFT-MADCSZMMSA-N 0 0 253.254 0.679 40 0 CCABRN CC(=O)N1CCCC[C@H]1C[N@H+](CC(=O)[O-])C1CC1 ZINC000079405143 388995995 /nfs/dbraw/zinc/99/59/95/388995995.db2.gz RYTWNTJQHZGYQQ-LBPRGKRZSA-N 0 0 254.330 0.936 40 0 CCABRN CS(=O)(=O)N1Cc2nccn2C[C@@H](COCC2CC2)C1 ZINC000096187931 389048225 /nfs/dbraw/zinc/04/82/25/389048225.db2.gz ZJVQJTNDLVEHGY-GFCCVEGCSA-N 0 0 299.396 0.701 40 0 CCABRN CN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccncc1F ZINC000096183769 389048345 /nfs/dbraw/zinc/04/83/45/389048345.db2.gz UPUHZRAZMVNPFV-MNOVXSKESA-N 0 0 263.272 0.666 40 0 CCABRN COC[C@@H]1CN(C(=O)N2CCCC2)Cc2nnn(C)c21 ZINC000096198514 389050446 /nfs/dbraw/zinc/05/04/46/389050446.db2.gz WEGAAHWJFKZUAQ-JTQLQIEISA-N 0 0 279.344 0.577 40 0 CCABRN O=C(c1cnccn1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 ZINC000096205732 389051868 /nfs/dbraw/zinc/05/18/68/389051868.db2.gz GLBVGSACQLFSHQ-RYUDHWBXSA-N 0 0 296.334 0.475 40 0 CCABRN COCC(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCNC2=O)C1 ZINC000096201833 389051990 /nfs/dbraw/zinc/05/19/90/389051990.db2.gz JPGLMAFULYZBAO-XJKSGUPXSA-N 0 0 288.347 0.765 40 0 CCABRN CNC(=O)C[C@@H]1CO[C@@H]2CN(C(=O)N3CCCC3)C[C@H]12 ZINC000096215709 389052612 /nfs/dbraw/zinc/05/26/12/389052612.db2.gz LMABNNSLFIYHOI-IJLUTSLNSA-N 0 0 281.356 0.285 40 0 CCABRN O=C(NC1CC1)[C@H]1C[C@]12CCN(C(=O)c1ccno1)C2 ZINC000096227598 389054322 /nfs/dbraw/zinc/05/43/22/389054322.db2.gz OZYHXOLMPVICFU-YGRLFVJLSA-N 0 0 275.308 0.805 40 0 CCABRN COCCN1C(=O)CCC12CCN(S(C)(=O)=O)CC2 ZINC000096228069 389054475 /nfs/dbraw/zinc/05/44/75/389054475.db2.gz PJOBMUKWXUKCEY-UHFFFAOYSA-N 0 0 290.385 0.049 40 0 CCABRN CN1c2ccccc2[C@]2(CC[N@H+](CC(=O)[O-])C2)C1=O ZINC000096244813 389056336 /nfs/dbraw/zinc/05/63/36/389056336.db2.gz UNBWOYGVSAXHLQ-CQSZACIVSA-N 0 0 260.293 0.691 40 0 CCABRN CCc1ncnc2c1CCN(CC(=O)N(C)C)CC2 ZINC000096255050 389056695 /nfs/dbraw/zinc/05/66/95/389056695.db2.gz TWZHUNYUJOGIDJ-UHFFFAOYSA-N 0 0 262.357 0.528 40 0 CCABRN COc1cc(N2CC[C@@H]3OCCN(C)[C@H]3CC2)ncn1 ZINC000096249240 389056835 /nfs/dbraw/zinc/05/68/35/389056835.db2.gz HEHFRJLUSOEGIG-RYUDHWBXSA-N 0 0 278.356 0.785 40 0 CCABRN CCc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 ZINC000096255054 389057292 /nfs/dbraw/zinc/05/72/92/389057292.db2.gz FCXOMZBGCPLELE-UHFFFAOYSA-N 0 0 281.381 0.932 40 0 CCABRN CN(C)C(=O)CO[C@H]1COCCN(Cc2ccccn2)C1 ZINC000096296513 389058530 /nfs/dbraw/zinc/05/85/30/389058530.db2.gz QLPZMHFPECIKNQ-CQSZACIVSA-N 0 0 293.367 0.387 40 0 biogenic,in-vitro CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(F)c1 ZINC000096525250 389064781 /nfs/dbraw/zinc/06/47/81/389064781.db2.gz HCQIKEMAMRCNNE-QWRGUYRKSA-N 0 0 261.318 0.621 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(F)cc1 ZINC000096525231 389064845 /nfs/dbraw/zinc/06/48/45/389064845.db2.gz KLDVCIRPTLFFQT-QWRGUYRKSA-N 0 0 261.318 0.621 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(Cl)cc1 ZINC000096525054 389064947 /nfs/dbraw/zinc/06/49/47/389064947.db2.gz OYQQYSNPMDGZQA-ZJUUUORDSA-N 0 0 263.746 0.745 40 0 CCABRN O=C1c2ccccc2[C@@]2(O)OC(=O)[C@H]3CCCN3N12 ZINC000005015068 296441305 /nfs/dbraw/zinc/44/13/05/296441305.db2.gz NMDDAIMQDGFEGR-ZWNOBZJWSA-N 0 0 260.249 0.181 40 0 CCABRN CN(C)Cc1cn2c(n1)CN(C(=O)c1ccno1)CC2 ZINC000096067948 389045379 /nfs/dbraw/zinc/04/53/79/389045379.db2.gz ICXNMJFCTGUOIT-UHFFFAOYSA-N 0 0 275.312 0.589 40 0 CCABRN COC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000107711254 389096842 /nfs/dbraw/zinc/09/68/42/389096842.db2.gz SZZNMEFQXXLDHG-NEPJUHHUSA-N 0 0 292.401 0.310 40 0 CCABRN Cc1nc(CN2CCO[C@@](C)(C(N)=O)C2)cs1 ZINC000205679208 389130024 /nfs/dbraw/zinc/13/00/24/389130024.db2.gz IWLFXOQLHAIHRQ-LLVKDONJSA-N 0 0 255.343 0.528 40 0 CCABRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2([NH3+])C(=O)[O-])cc1 ZINC000242390159 389202052 /nfs/dbraw/zinc/20/20/52/389202052.db2.gz ABIDVKMXYZHMTB-FOGDFJRCSA-N 0 0 269.322 0.288 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1([NH3+])CO ZINC000242648946 389202899 /nfs/dbraw/zinc/20/28/99/389202899.db2.gz RMAFVSWNPSFVRM-HBNTYKKESA-N 0 0 275.757 0.540 40 0 CCABRN COCCNC(=O)[C@H](C)NC(=O)Oc1ccccc1 ZINC000228046363 389152243 /nfs/dbraw/zinc/15/22/43/389152243.db2.gz CKGBGZJOPNRYDS-JTQLQIEISA-N 0 0 266.297 0.926 40 0 CCABRN CC(=O)N(C)C[C@@]1(O)CCCN(c2ncccn2)C1 ZINC000257236561 389269595 /nfs/dbraw/zinc/26/95/95/389269595.db2.gz HCSMPHAXJVHIJZ-ZDUSSCGKSA-N 0 0 264.329 0.286 40 0 CCABRN Cc1cccc(CNC(=O)C(=O)NC[C@@H](C)O)c1 ZINC000408707108 389375060 /nfs/dbraw/zinc/37/50/60/389375060.db2.gz JUAYDIKBLURKLG-SNVBAGLBSA-N 0 0 250.298 0.108 40 0 CCABRN COc1ccc(OC)c([C@@H]2CC(=O)N=C3N=CNN32)c1 ZINC000409376265 389377149 /nfs/dbraw/zinc/37/71/49/389377149.db2.gz WNUMQPUMRHZAQQ-JTQLQIEISA-N 0 0 274.280 0.880 40 0 CCABRN COCCN1CC[C@@]2(CN(C(C)=O)CC(F)(F)C2)C1=O ZINC000585093429 390356816 /nfs/dbraw/zinc/35/68/16/390356816.db2.gz WCZUKSQFPUNMJJ-GFCCVEGCSA-N 0 0 290.310 0.739 40 0 CCABRN COCC(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@H]2C1 ZINC000503800949 390462199 /nfs/dbraw/zinc/46/21/99/390462199.db2.gz ORHMVECBWCNADW-YPMHNXCESA-N 0 0 274.320 0.754 40 0 CCABRN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218248976 130767603 /nfs/dbraw/zinc/76/76/03/130767603.db2.gz OJHIAMYBXQIIKY-GVXVVHGQSA-N 0 0 283.349 0.535 40 0 CCABRN O=c1[nH]ncn2nc(Br)c(Br)c12 ZINC000017023412 296526965 /nfs/dbraw/zinc/52/69/65/296526965.db2.gz HOBQQGCRZCPIHW-UHFFFAOYSA-N 0 0 293.906 0.943 40 0 CCABRN CCOC(=O)N1N=C(N)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 ZINC000035269888 285817569 /nfs/dbraw/zinc/81/75/69/285817569.db2.gz QPGYUAXVMWLYLW-IUCAKERBSA-N 0 0 298.343 0.966 40 0 CCABRN CO[C@H]1Cn2nccc2CN(C(=O)c2ocnc2C)C1 ZINC000248046814 286118586 /nfs/dbraw/zinc/11/85/86/286118586.db2.gz QPXQNPQSYZBIHQ-LLVKDONJSA-N 0 0 276.296 0.851 40 0 CCABRN COc1cc(N2CCC3(CC2)CN(C)C(=O)CO3)ncn1 ZINC000096201343 286228705 /nfs/dbraw/zinc/22/87/05/286228705.db2.gz QOCUBAKAIYKHPH-UHFFFAOYSA-N 0 0 292.339 0.313 40 0 CCABRN COc1cccc(N2C(=O)O[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000217363427 286455369 /nfs/dbraw/zinc/45/53/69/286455369.db2.gz XOQSHAITEYETCY-GHMZBOCLSA-N 0 0 283.305 0.817 40 0 CCABRN Cc1nn(C)c(C(=O)NN2CCOCC2)c1Cl ZINC000002757215 169826163 /nfs/dbraw/zinc/82/61/63/169826163.db2.gz NSTCHLNINLUKHI-UHFFFAOYSA-N 0 0 258.709 0.359 40 0 CCABRN COCCn1c(SCC(N)=O)nnc1-c1ccco1 ZINC000004161429 169939554 /nfs/dbraw/zinc/93/95/54/169939554.db2.gz VJPHLNDGYYCDDP-UHFFFAOYSA-N 0 0 282.325 0.762 40 0 CCABRN COC(=O)OC[C@@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@H]12 ZINC000004913600 170040758 /nfs/dbraw/zinc/04/07/58/170040758.db2.gz QFQUWWYVQFCMNQ-VZFHVOOUSA-N 0 0 292.196 0.181 40 0 CCABRN CCOCCOC(=O)COCC(=O)OCCOCC ZINC000004995541 170051475 /nfs/dbraw/zinc/05/14/75/170051475.db2.gz ODBYNMSWLXOLCO-UHFFFAOYSA-N 0 0 278.301 0.162 40 0 CCABRN CC(=O)OCC1=C(COC(C)=O)[C@@H]2O[C@H]1[C@H]1OC(=O)O[C@@H]12 ZINC000005179507 170074092 /nfs/dbraw/zinc/07/40/92/170074092.db2.gz XFKUNVIPZIPLFU-WRWGMCAJSA-N 0 0 298.247 0.094 40 0 CCABRN CCOC(=O)C1=CC(O)C(C(=O)OCC)CC1=O ZINC000005592560 170117235 /nfs/dbraw/zinc/11/72/35/170117235.db2.gz KYGAAFZGSRPJAO-ZETCQYMHSA-N 0 0 256.254 0.904 40 0 CCABRN NS(=O)(=O)c1ccc(CNC(=O)C2CC2)cc1 ZINC000006863263 170251169 /nfs/dbraw/zinc/25/11/69/170251169.db2.gz HQFWGCFTBBASKM-UHFFFAOYSA-N 0 0 254.311 0.360 40 0 CCABRN CN(C)c1ccc(C(=O)N2CCN(C=O)CC2)cc1 ZINC000006948844 170258247 /nfs/dbraw/zinc/25/82/47/170258247.db2.gz ICWOSNWDXLRLGN-UHFFFAOYSA-N 0 0 261.325 0.667 40 0 CCABRN COc1cccc(CNn2nnnc2N)c1OC ZINC000007541721 170290204 /nfs/dbraw/zinc/29/02/04/170290204.db2.gz RTVAXOOBWIQTPX-UHFFFAOYSA-N 0 0 250.262 0.016 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1cccc(C)c1 ZINC000008078555 170317977 /nfs/dbraw/zinc/31/79/77/170317977.db2.gz NFCSTYAQMJOYCT-SNVBAGLBSA-N 0 0 250.298 0.821 40 0 CCABRN Cc1cc2c(s1)c1cnn(CC(N)=O)c(=O)c1n2C ZINC000012113489 170469405 /nfs/dbraw/zinc/46/94/05/170469405.db2.gz WLGYQKZFPSHDDR-UHFFFAOYSA-N 0 0 276.321 0.743 40 0 CCABRN CCN1CCO[C@@H](CC(=O)NCc2ccccc2)C1=O ZINC000014671904 170641767 /nfs/dbraw/zinc/64/17/67/170641767.db2.gz AZZUBFBWSDIROU-ZDUSSCGKSA-N 0 0 276.336 0.940 40 0 CCABRN CCCCNC(=O)C[C@@H]([NH2+]CCCOC)C(=O)[O-] ZINC000016737508 170710843 /nfs/dbraw/zinc/71/08/43/170710843.db2.gz YBVAKUNZMUBESH-SNVBAGLBSA-N 0 0 260.334 0.372 40 0 CCABRN CC1(CNC(=O)c2ccc(Cn3cnnn3)cc2)COC1 ZINC000019714860 170842685 /nfs/dbraw/zinc/84/26/85/170842685.db2.gz NZUQHAYSJNDMDH-UHFFFAOYSA-N 0 0 287.323 0.488 40 0 CCABRN CCS(=O)(=O)N1c2ccc(C(N)=O)cc2C[C@H]1C ZINC000020448813 171207427 /nfs/dbraw/zinc/20/74/27/171207427.db2.gz ZNYZOAHUXHBTML-MRVPVSSYSA-N 0 0 268.338 0.886 40 0 CCABRN CCn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=O ZINC000020799778 171272461 /nfs/dbraw/zinc/27/24/61/171272461.db2.gz CSYZPSUKUIDOCY-UHFFFAOYSA-N 0 0 256.265 0.895 40 0 CCABRN CN(C)CC[NH2+][C@H](CC(=O)Nc1ccccc1)C(=O)[O-] ZINC000022791929 171398597 /nfs/dbraw/zinc/39/85/97/171398597.db2.gz VAOIDPPYSZHLJX-GFCCVEGCSA-N 0 0 279.340 0.620 40 0 CCABRN O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](O)C1 ZINC000035106575 171982554 /nfs/dbraw/zinc/98/25/54/171982554.db2.gz XWAYGGBYURUVNR-GXFFZTMASA-N 0 0 263.293 0.810 40 0 CCABRN Cc1nnc(SCC(=O)N2CCN(C)CC2)s1 ZINC000035183236 172036741 /nfs/dbraw/zinc/03/67/41/172036741.db2.gz KWVLGMOEBCPAIQ-UHFFFAOYSA-N 0 0 272.399 0.713 40 0 CCABRN COc1cccc(O[C@@H](C)C(=O)N2CCN(C=O)CC2)c1 ZINC000038771212 174154901 /nfs/dbraw/zinc/15/49/01/174154901.db2.gz YXMRLTLGVGRWFB-LBPRGKRZSA-N 0 0 292.335 0.763 40 0 CCABRN COc1ccc(Cn2c(=O)[nH]c3nccnc3c2=O)cc1 ZINC000044841923 175263688 /nfs/dbraw/zinc/26/36/88/175263688.db2.gz IMZKOXSMUFQAEG-UHFFFAOYSA-N 0 0 284.275 0.949 40 0 CCABRN COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)c(N)c2)C1 ZINC000045952987 175388818 /nfs/dbraw/zinc/38/88/18/175388818.db2.gz NACCMWIVWPEEQU-MRVPVSSYSA-N 0 0 264.281 0.803 40 0 CCABRN O=S(=O)(c1ccc(Cl)nc1)N1CCNCC1 ZINC000071494058 176191348 /nfs/dbraw/zinc/19/13/48/176191348.db2.gz CVSNTCRCAWQQQB-UHFFFAOYSA-N 0 0 261.734 0.329 40 0 CCABRN Cc1noc(CCNS(=O)(=O)c2ccc(N)cc2)n1 ZINC000072206587 176342492 /nfs/dbraw/zinc/34/24/92/176342492.db2.gz QEJHJPBLCVZMCA-UHFFFAOYSA-N 0 0 282.325 0.481 40 0 CCABRN CCc1cn(C[C@H]([NH2+]CCC(C)C)C(=O)[O-])c(=O)[nH]c1=O ZINC000072321042 176368710 /nfs/dbraw/zinc/36/87/10/176368710.db2.gz PYLREZRKGBGNAR-NSHDSACASA-N 0 0 297.355 0.188 40 0 biogenic,in-vitro CCABRN Cc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)cc(=O)[nH]1 ZINC000072363951 176378933 /nfs/dbraw/zinc/37/89/33/176378933.db2.gz MEGAJRMMJFUZQS-LLVKDONJSA-N 0 0 299.334 0.888 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(C(=O)c2cncs2)CCO1 ZINC000072368405 176383238 /nfs/dbraw/zinc/38/32/38/176383238.db2.gz ZXMXAPSIPHERMJ-LBPRGKRZSA-N 0 0 283.353 0.462 40 0 CCABRN Cn1nc([C@@H]2CCN(S(C)(=O)=O)C2)c2nccnc21 ZINC000072380965 176387002 /nfs/dbraw/zinc/38/70/02/176387002.db2.gz RRDUAPJYFNFXCZ-MRVPVSSYSA-N 0 0 281.341 0.112 40 0 CCABRN CC(=O)N1CCC[C@@H](Cc2ccc(C(=O)N(C)C)nn2)C1 ZINC000072381104 176387451 /nfs/dbraw/zinc/38/74/51/176387451.db2.gz YTKJGSCNYAABFT-LBPRGKRZSA-N 0 0 290.367 0.979 40 0 CCABRN CC(=O)NCCNc1cc([C@H]2CCN2C(C)=O)nc(C)n1 ZINC000072386946 176392750 /nfs/dbraw/zinc/39/27/50/176392750.db2.gz ZOKQTBXIPWDTGZ-CYBMUJFWSA-N 0 0 291.355 0.626 40 0 CCABRN Cn1nccc1C(=O)N1CCC[C@H]1c1n[nH]cc1C(N)=O ZINC000072388640 176393417 /nfs/dbraw/zinc/39/34/17/176393417.db2.gz IWHUUOAJAIYHLB-VIFPVBQESA-N 0 0 288.311 0.219 40 0 CCABRN CN(C)C(=O)[C@]1(C)CCCN1Cc1cnc(N(C)C)nc1 ZINC000072392235 176394175 /nfs/dbraw/zinc/39/41/75/176394175.db2.gz RLBRENRFGXCOBM-HNNXBMFYSA-N 0 0 291.399 0.985 40 0 CCABRN COc1ccc(S(=O)(=O)NC[C@@H](C)n2cncn2)cc1 ZINC000072398030 176395975 /nfs/dbraw/zinc/39/59/75/176395975.db2.gz AKAXVAVMYYGEQE-SNVBAGLBSA-N 0 0 296.352 0.826 40 0 CCABRN COc1ccc(S(=O)(=O)NC[C@H](C)n2cncn2)cc1 ZINC000072398029 176396115 /nfs/dbraw/zinc/39/61/15/176396115.db2.gz AKAXVAVMYYGEQE-JTQLQIEISA-N 0 0 296.352 0.826 40 0 CCABRN O=C(c1ccno1)N1CCOC[C@H](Oc2cnccn2)C1 ZINC000077265823 177246183 /nfs/dbraw/zinc/24/61/83/177246183.db2.gz WXFPOWPQMBAPFV-SNVBAGLBSA-N 0 0 290.279 0.385 40 0 biogenic,in-vitro CCABRN CC[C@H](C(N)=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368561 287527489 /nfs/dbraw/zinc/52/74/89/287527489.db2.gz CEQVHQPNJCLMJH-ZOZBQHSOSA-N 0 0 250.298 0.281 40 0 CCABRN c1ccc(CNCc2cnc(N3CCOCC3)nc2)nc1 ZINC000062717768 262302955 /nfs/dbraw/zinc/30/29/55/262302955.db2.gz ANOAIUXJFAEQFB-UHFFFAOYSA-N 0 0 285.351 0.998 40 0 CCABRN COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@H]3C2=O)cc1 ZINC000036229330 277159402 /nfs/dbraw/zinc/15/94/02/277159402.db2.gz FJXUOWFMTARRJB-FNFFVJSTSA-N 0 0 299.282 0.916 40 0 CCABRN COC[C@@H]1CCS(=O)(=O)C12CN(Cc1ccncc1)C2 ZINC000247908112 277252755 /nfs/dbraw/zinc/25/27/55/277252755.db2.gz XRUWONUPCFUCPJ-ZDUSSCGKSA-N 0 0 296.392 0.717 40 0 CCABRN CC(=O)O[C@@H]1S[C@H](OC(C)=O)[C@H]2OC(=O)O[C@H]12 ZINC000005574471 278221120 /nfs/dbraw/zinc/22/11/20/278221120.db2.gz KLLNIGSJTTUBHJ-DKXJUACHSA-N 0 0 262.239 0.416 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)C1(CO)CO ZINC000218351319 280028991 /nfs/dbraw/zinc/02/89/91/280028991.db2.gz UOYVWLHGHNNNTM-STQMWFEESA-N 0 0 284.377 0.867 40 0 CCABRN CC1(C)C[C@@H]2[C@H](C1)[C@@](C)(O)CC1=C([C@H](O)OC1=O)[C@@H]2O ZINC000005762446 281332329 /nfs/dbraw/zinc/33/23/29/281332329.db2.gz MWDNWQAVYQDZQI-DHMXMGMXSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN CN(C)C(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000020453540 281983386 /nfs/dbraw/zinc/98/33/86/281983386.db2.gz OOHYORGNNWQYME-NSHDSACASA-N 0 0 284.337 0.302 40 0 CCABRN CN(C)C(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)N(C)C ZINC000005368375 289014018 /nfs/dbraw/zinc/01/40/18/289014018.db2.gz BNQJAUKWYOQXJB-BKUVIOGVSA-N 0 0 250.342 0.991 40 0 CCABRN CN1C(=O)CCC[C@]12CCCN(S(C)(=O)=O)C2 ZINC000096049984 289791417 /nfs/dbraw/zinc/79/14/17/289791417.db2.gz PKUBBFNHGWODPU-LLVKDONJSA-N 0 0 260.359 0.423 40 0 CCABRN Cn1c2[nH]c([C@H]3C[C@H]4CC[C@@H]3C4)nc2c(=O)n(C)c1=O ZINC000017380912 294192737 /nfs/dbraw/zinc/19/27/37/294192737.db2.gz UZJCKVSZSVKARK-YIZRAAEISA-N 0 0 274.324 0.864 40 0 CCABRN O=C1NN=C2[C@H]3C[C@@]45C[C@@]12C[C@@H](CC3)C4=NNC5=O ZINC000004344118 304679876 /nfs/dbraw/zinc/67/98/76/304679876.db2.gz LVLBUIMRFDYDOZ-DANUVHOZSA-N 0 0 258.281 0.155 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnco2)n1 ZINC000257216299 301025511 /nfs/dbraw/zinc/02/55/11/301025511.db2.gz CTXBIYWVESRMCS-SECBINFHSA-N 0 0 262.269 0.920 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1cnco1 ZINC000257297215 302329643 /nfs/dbraw/zinc/32/96/43/302329643.db2.gz RGIXZEYAAJOFNI-VIFPVBQESA-N 0 0 262.269 0.920 40 0 CCABRN O=C([O-])[C@@H]1CCC[N@H+]1C[C@H](O)COc1ccccc1 ZINC000247390604 334279985 /nfs/dbraw/zinc/27/99/85/334279985.db2.gz LGSWAXAARQWUCZ-AAEUAGOBSA-N 0 0 265.309 0.975 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@H]3OC(C)(C)O[C@@]3(CO)[C@H]2O1 ZINC000247945003 334291667 /nfs/dbraw/zinc/29/16/67/334291667.db2.gz HVDRMLNGZJXRDH-SREGZZRCSA-N 0 0 260.286 0.377 40 0 CCABRN CCOC(=O)[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217976357 535601503 /nfs/dbraw/zinc/60/15/03/535601503.db2.gz FIJBHZUPZXYPKD-CMPLNLGQSA-N 0 0 269.322 0.493 40 0 CCABRN O=C1[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 ZINC000016989726 534848328 /nfs/dbraw/zinc/84/83/28/534848328.db2.gz HTMHCYIBYXFDHW-USZNOCQGSA-N 0 0 258.277 0.744 40 0 CCABRN COC(=O)[C@@H]1CCc2nc(S(C)(=O)=O)ncc2C1 ZINC000217774129 536481908 /nfs/dbraw/zinc/48/19/08/536481908.db2.gz PAURVEXJAJVACL-SSDOTTSWSA-N 0 0 270.310 0.158 40 0 CCABRN Cc1cc(N2CCCC2)nc(N(C)CC(=O)[O-])[nH+]1 ZINC000217509491 567173058 /nfs/dbraw/zinc/17/30/58/567173058.db2.gz MGJKHWHATVJJIY-UHFFFAOYSA-N 0 0 250.302 0.906 40 0 CCABRN CCOc1cc(NC2CCS(=O)(=O)CC2)ncn1 ZINC000090793026 624862114 /nfs/dbraw/zinc/86/21/14/624862114.db2.gz UVQHVGMQXODTDM-UHFFFAOYSA-N 0 0 271.342 0.864 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)[C@H]1CCOC1)C2 ZINC000108530788 290616051 /nfs/dbraw/zinc/61/60/51/290616051.db2.gz DRAOWSHIYYXVGR-YWPYICTPSA-N 0 0 280.368 0.788 40 0 CCABRN COCCC(=O)N1C[C@@H]2C[C@@H](c3nnc(C)[nH]3)O[C@@H]2C1 ZINC000096045887 185071630 /nfs/dbraw/zinc/07/16/30/185071630.db2.gz IIDCBYVZDBUNGS-GARJFASQSA-N 0 0 280.328 0.438 40 0 CCABRN COC[C@@H]1CN(Cc2cnn(C)c2)Cc2nn(C)cc21 ZINC000096060354 185080727 /nfs/dbraw/zinc/08/07/27/185080727.db2.gz JFGDAZBPWCLDJI-LBPRGKRZSA-N 0 0 275.356 0.899 40 0 CCABRN O=C(NCc1cc(=O)n2c(n1)CNCCC2)c1ccco1 ZINC000096059644 185081194 /nfs/dbraw/zinc/08/11/94/185081194.db2.gz DYSRQVUYABCMAM-UHFFFAOYSA-N 0 0 288.307 0.260 40 0 CCABRN O=C(c1ccsc1)N1C[C@@H]2C(=O)N(CCO)CC[C@@H]2C1 ZINC000096081985 185092427 /nfs/dbraw/zinc/09/24/27/185092427.db2.gz XOLMZNWFQQCAKZ-PWSUYJOCSA-N 0 0 294.376 0.661 40 0 CCABRN Cc1nc2c(c(NC(C)C)n1)CCN(C(=O)CCO)CC2 ZINC000096083836 185092512 /nfs/dbraw/zinc/09/25/12/185092512.db2.gz BQIYEZAQIPPIJH-UHFFFAOYSA-N 0 0 292.383 0.915 40 0 CCABRN CC[N@@H+]1CCC[C@H](n2nccc(C(=O)[O-])c2=O)C1 ZINC000095097643 349589820 /nfs/dbraw/zinc/58/98/20/349589820.db2.gz CBNAJVYYOVTXBB-VIFPVBQESA-N 0 0 251.286 0.598 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@@]12CCN(S(=O)(=O)C1CC1)C2 ZINC000108528937 349748076 /nfs/dbraw/zinc/74/80/76/349748076.db2.gz KIVWPGFXSIYTQH-AAEUAGOBSA-N 0 0 286.397 0.717 40 0 CCABRN COC(=O)Cn1cc(COc2ccc(C)nc2)nn1 ZINC000256054681 290758812 /nfs/dbraw/zinc/75/88/12/290758812.db2.gz XIKJCIWLXUWGRX-UHFFFAOYSA-N 0 0 262.269 0.734 40 0 CCABRN OC[C@@H]1COCc2c1cnn2CC1CCOCC1 ZINC000306134077 201843203 /nfs/dbraw/zinc/84/32/03/201843203.db2.gz NDBBITUUSVMZGH-LLVKDONJSA-N 0 0 252.314 0.916 40 0 CCABRN CCCc1nnsc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085469340 179074910 /nfs/dbraw/zinc/07/49/10/179074910.db2.gz SJRDTTGFBIRUOX-NQMVMOMDSA-N 0 0 285.369 0.352 40 0 CCABRN Cc1cc(C(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)c(C)o1 ZINC000085469182 179074762 /nfs/dbraw/zinc/07/47/62/179074762.db2.gz MTTPNMFDEXGIAX-HOSYDEDBSA-N 0 0 253.298 0.758 40 0 CCABRN COc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)cc1OC ZINC000085468682 179073860 /nfs/dbraw/zinc/07/38/60/179073860.db2.gz KOACYMUKPNMSST-IJLUTSLNSA-N 0 0 295.335 0.565 40 0 CCABRN COCCNC(=O)C(=O)Nc1cc(F)ccc1C ZINC000042646102 136755569 /nfs/dbraw/zinc/75/55/69/136755569.db2.gz KYJAVVLVEMPTBH-UHFFFAOYSA-N 0 0 254.261 0.835 40 0 CCABRN CCCC(=O)N(CCC(=O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000032641449 282559325 /nfs/dbraw/zinc/55/93/25/282559325.db2.gz XKRDRLIJWIRGLL-SNVBAGLBSA-N 0 0 291.369 0.365 40 0 CCABRN CC(CO)(CO)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000000051304 347937530 /nfs/dbraw/zinc/93/75/30/347937530.db2.gz FJBXMDFXVGXKRB-UHFFFAOYSA-N 0 0 279.745 0.362 40 0 CCABRN CCOC(=O)[C@@H](NC(C)=O)[C@@H](O)c1ccccc1 ZINC000001561865 347955948 /nfs/dbraw/zinc/95/59/48/347955948.db2.gz SGLBFMMJGKAWGH-RYUDHWBXSA-N 0 0 251.282 0.788 40 0 CCABRN CSCC[C@@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-] ZINC000001605259 347957858 /nfs/dbraw/zinc/95/78/58/347957858.db2.gz ZYTPOUNUXRBYGW-JGVFFNPUSA-N 0 0 280.415 0.389 40 0 endogenous,in-man CCABRN O=C(/C=C/c1ccccc1Cl)NC[C@@H](O)CO ZINC000001601529 347958044 /nfs/dbraw/zinc/95/80/44/347958044.db2.gz NCXSZZDMNXWCGL-BRAIEQGRSA-N 0 0 255.701 0.823 40 0 CCABRN Cn1c(=O)n2n(c1=O)Cc1cccc3cccc(c31)C2 ZINC000001652826 347958627 /nfs/dbraw/zinc/95/86/27/347958627.db2.gz GCSLXTPCACGULY-UHFFFAOYSA-N 0 0 267.288 0.912 40 0 CCABRN CCOC(=O)C(O)=C(C(=O)OCC)[C@@H](C)C(=O)OCC ZINC000001733684 347961643 /nfs/dbraw/zinc/96/16/43/347961643.db2.gz RYNYXETZYVJRKY-RKDXNWHRSA-N 0 0 288.296 0.497 40 0 CCABRN Nc1nonc1OCCn1nnc(-c2ccccc2)n1 ZINC000000340443 347945232 /nfs/dbraw/zinc/94/52/32/347945232.db2.gz KYPXFBVSBBNFBM-UHFFFAOYSA-N 0 0 273.256 0.384 40 0 CCABRN CC[C@@H](C)NS(=O)(=O)c1ccc(-n2cnnn2)cc1 ZINC000000416466 347946916 /nfs/dbraw/zinc/94/69/16/347946916.db2.gz BOBNHARIXCYBAZ-SECBINFHSA-N 0 0 281.341 0.739 40 0 CCABRN NC(=O)CSc1nnc(-c2ccccc2Cl)n1N ZINC000000523675 347948794 /nfs/dbraw/zinc/94/87/94/347948794.db2.gz RJIHRWGWXCPPPE-UHFFFAOYSA-N 0 0 283.744 0.890 40 0 CCABRN Cn1nnc(NC(=S)NC(=O)COc2ccccc2)n1 ZINC000000558159 347950746 /nfs/dbraw/zinc/95/07/46/347950746.db2.gz DOCRMLQAOJTMBH-UHFFFAOYSA-N 0 0 292.324 0.102 40 0 CCABRN CCS(=O)(=O)c1ccc(OC)c(N2C(=O)CNC2=O)c1 ZINC000004433176 347995297 /nfs/dbraw/zinc/99/52/97/347995297.db2.gz JIEJYTJMRJMYJG-UHFFFAOYSA-N 0 0 298.320 0.673 40 0 CCABRN [NH3+][C@@H](CC(=O)[O-])c1cnc(N2CCCCC2)nc1 ZINC000008730926 348012706 /nfs/dbraw/zinc/01/27/06/348012706.db2.gz DKXXHSPIDVBBOH-JTQLQIEISA-N 0 0 250.302 0.941 40 0 CCABRN Cc1n[nH]c(=O)c2c1[C@H](c1ccco1)n1nnnc1N2 ZINC000010298564 348014728 /nfs/dbraw/zinc/01/47/28/348014728.db2.gz SKCUVHAEZQIMOW-VIFPVBQESA-N 0 0 271.240 0.765 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(O)c3)[C@@H]2C1 ZINC000012139629 348018970 /nfs/dbraw/zinc/01/89/70/348018970.db2.gz YFZQFRADKUKLJL-VHSXEESVSA-N 0 0 284.362 0.252 40 0 CCABRN COc1ccc(N(C)S(C)(=O)=O)cc1C(N)=O ZINC000013582742 348027202 /nfs/dbraw/zinc/02/72/02/348027202.db2.gz XEJFKLTYWUNRGP-UHFFFAOYSA-N 0 0 258.299 0.190 40 0 CCABRN Cc1nonc1CN(C)CC(=O)NCc1ccccn1 ZINC000019656669 348066616 /nfs/dbraw/zinc/06/66/16/348066616.db2.gz KXRPDHBGWDTALI-UHFFFAOYSA-N 0 0 275.312 0.521 40 0 CCABRN CN1CCc2nc(N)c(C(=O)NC3CCOCC3)cc2C1 ZINC000019700647 348067359 /nfs/dbraw/zinc/06/73/59/348067359.db2.gz VXYJMSQZYHTVKM-UHFFFAOYSA-N 0 0 290.367 0.561 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN1CC(=O)Nc1cc(C)on1 ZINC000019746784 348069220 /nfs/dbraw/zinc/06/92/20/348069220.db2.gz LWUYFBBIDLHUNK-CYBMUJFWSA-N 0 0 280.328 0.522 40 0 CCABRN S=c1[nH]cnc2c1ncn2CCN1CCOCC1 ZINC000015220090 348039412 /nfs/dbraw/zinc/03/94/12/348039412.db2.gz BZVSMQOYOXOQNV-UHFFFAOYSA-N 0 0 265.342 0.821 40 0 CCABRN CN(C)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 ZINC000015420791 348040955 /nfs/dbraw/zinc/04/09/55/348040955.db2.gz BMXTWQXSSZNZJO-UHFFFAOYSA-N 0 0 298.364 0.409 40 0 CCABRN COC(=O)C1=NN(c2ccccc2)[C@H](C(=O)OC)C1 ZINC000016189714 348043887 /nfs/dbraw/zinc/04/38/87/348043887.db2.gz RRGCAQZNROZQHX-NSHDSACASA-N 0 0 262.265 0.967 40 0 CCABRN Cc1[nH]c(=O)[nH]c(=O)c1NCn1nnc2ccccc21 ZINC000016249525 348044859 /nfs/dbraw/zinc/04/48/59/348044859.db2.gz ZUKDACDDTXIDJH-UHFFFAOYSA-N 0 0 272.268 0.186 40 0 CCABRN COc1cc(NC(=S)NCCO)cc(OC)c1OC ZINC000017009613 348051799 /nfs/dbraw/zinc/05/17/99/348051799.db2.gz RNNBKWMOUQZNRT-UHFFFAOYSA-N 0 0 286.353 0.991 40 0 CCABRN CSc1nc(N)c(CN2CCNC2=S)c(=O)[nH]1 ZINC000017013079 348051829 /nfs/dbraw/zinc/05/18/29/348051829.db2.gz AXSPMCMOTXOCAM-UHFFFAOYSA-N 0 0 271.371 0.176 40 0 CCABRN CCc1nc2n(n1)[C@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2 ZINC000017023166 348052861 /nfs/dbraw/zinc/05/28/61/348052861.db2.gz JWHOVMXFTRWHSI-IUCAKERBSA-N 0 0 293.327 0.019 40 0 CCABRN Cc1nc2ccc(N)cc2c(=O)n1CCN1CCOCC1 ZINC000019286560 348058806 /nfs/dbraw/zinc/05/88/06/348058806.db2.gz ISUPVYFOCGPNJW-UHFFFAOYSA-N 0 0 288.351 0.619 40 0 CCABRN CCn1c(=O)ccc2ccc(N(CCO)CCO)nc21 ZINC000031871416 348128728 /nfs/dbraw/zinc/12/87/28/348128728.db2.gz RPENWGRTACAKPS-UHFFFAOYSA-N 0 0 277.324 0.207 40 0 CCABRN CCCc1cc(=O)[nH]c(N2CCN(C=O)CC2)n1 ZINC000022448911 348082380 /nfs/dbraw/zinc/08/23/80/348082380.db2.gz RFTVFAJGBOISSS-UHFFFAOYSA-N 0 0 250.302 0.001 40 0 CCABRN CCC[C@@H]([NH2+]CC[NH2+][C@@H](CCC)C(=O)[O-])C(=O)[O-] ZINC000023480216 348085315 /nfs/dbraw/zinc/08/53/15/348085315.db2.gz VPFGDOWWZITAAI-AOOOYVTPSA-N 0 0 260.334 0.672 40 0 CCABRN CN1CCN(C(=O)COC(=O)c2ccccc2)CC1 ZINC000034212415 348148904 /nfs/dbraw/zinc/14/89/04/348148904.db2.gz ACOIHUUAXXAGHS-UHFFFAOYSA-N 0 0 262.309 0.617 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCNCC2)c(C)c1 ZINC000034682013 348151357 /nfs/dbraw/zinc/15/13/57/348151357.db2.gz ANEKWZHDEMICHW-UHFFFAOYSA-N 0 0 270.354 0.598 40 0 CCABRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-] ZINC000032026474 348129293 /nfs/dbraw/zinc/12/92/93/348129293.db2.gz OGGRSJFVXREKOR-HRDYMLBCSA-N 0 0 262.375 0.682 40 0 endogenous,in-vitro CCABRN COCCCNS(=O)(=O)Cc1cccc(N)c1 ZINC000037054159 348185000 /nfs/dbraw/zinc/18/50/00/348185000.db2.gz MYYRLVAFBVIVDP-UHFFFAOYSA-N 0 0 258.343 0.725 40 0 CCABRN CN(C)C(=O)COc1cccc2ccc(=NN)[nH]c21 ZINC000041671516 348257563 /nfs/dbraw/zinc/25/75/63/348257563.db2.gz WWMBNLWAEYQBHK-UHFFFAOYSA-N 0 0 260.297 0.987 40 0 CCABRN Cc1ccc(NC(=O)C[C@H](NCC[NH3+])C(=O)[O-])cc1 ZINC000039403914 348229727 /nfs/dbraw/zinc/22/97/27/348229727.db2.gz YMCMESUQAMSJMB-NSHDSACASA-N 0 0 265.313 0.325 40 0 CCABRN CCOC(=O)[C@H]1C=c2c(ccc(OC)c2Br)=N1 ZINC000039583250 348229864 /nfs/dbraw/zinc/22/98/64/348229864.db2.gz GBRYIRDKAHJDMZ-SECBINFHSA-N 0 0 298.136 0.803 40 0 CCABRN Cn1ncc(N2CCC(CO)CC2)c(Cl)c1=O ZINC000048560409 348415780 /nfs/dbraw/zinc/41/57/80/348415780.db2.gz RVQCUJLDASOQSY-UHFFFAOYSA-N 0 0 257.721 0.642 40 0 CCABRN Cc1nc(C)c(C(=O)N[C@@H]2CCCNC2=O)s1 ZINC000050635625 348477825 /nfs/dbraw/zinc/47/78/25/348477825.db2.gz FZBUTQVPGBTCSI-MRVPVSSYSA-N 0 0 253.327 0.768 40 0 CCABRN Nc1cc(=O)[nH]c(SCC(=O)Nc2cccnc2)n1 ZINC000054363697 348554744 /nfs/dbraw/zinc/55/47/44/348554744.db2.gz AZXQPHLLMRSLEM-UHFFFAOYSA-N 0 0 277.309 0.478 40 0 CCABRN CCOC(=O)[C@H]1NCCN(Cc2ccccc2)C1=O ZINC000059246736 348637619 /nfs/dbraw/zinc/63/76/19/348637619.db2.gz UOGGRRXSCOBDRB-LBPRGKRZSA-N 0 0 262.309 0.550 40 0 CCABRN N[C@@H](CC[C@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000059581232 348638199 /nfs/dbraw/zinc/63/81/99/348638199.db2.gz VSJVTIUBGGZOSC-QWRGUYRKSA-N 0 0 266.297 0.249 40 0 CCABRN Cc1nccn1-c1cncc([C@@H]2CCCN2CC(N)=O)n1 ZINC000072355652 348921366 /nfs/dbraw/zinc/92/13/66/348921366.db2.gz FXGIBKKVPITJBP-LBPRGKRZSA-N 0 0 286.339 0.593 40 0 CCABRN O=C(NC1CCOCC1)C1CCN(c2ncccn2)CC1 ZINC000079024264 349164482 /nfs/dbraw/zinc/16/44/82/349164482.db2.gz VKAPOULENFDKHR-UHFFFAOYSA-N 0 0 290.367 0.988 40 0 CCABRN CC[C@H](NC(=O)c1cnn(C)c1C)C(=O)N1CCOCC1 ZINC000084217334 349317643 /nfs/dbraw/zinc/31/76/43/349317643.db2.gz OWJHMIQGZZKHLD-LBPRGKRZSA-N 0 0 294.355 0.096 40 0 CCABRN O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)CN12 ZINC000255187117 352541690 /nfs/dbraw/zinc/54/16/90/352541690.db2.gz BISFWKDRQHAXLE-XQHKEYJVSA-N 0 0 279.292 0.128 40 0 CCABRN COCNC(=O)OCCNS(=O)(=O)c1ccccc1 ZINC000255187466 352541977 /nfs/dbraw/zinc/54/19/77/352541977.db2.gz DRMZCBFETHONDG-UHFFFAOYSA-N 0 0 288.325 0.295 40 0 CCABRN O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)CN12 ZINC000255187116 352542111 /nfs/dbraw/zinc/54/21/11/352542111.db2.gz BISFWKDRQHAXLE-NDBYEHHHSA-N 0 0 279.292 0.128 40 0 CCABRN O=C(c1ccncc1F)N1CCC2(CNC(=O)C2)CC1 ZINC000091409208 180148481 /nfs/dbraw/zinc/14/84/81/180148481.db2.gz BJHJJWRNDFOQPV-UHFFFAOYSA-N 0 0 277.299 0.963 40 0 CCABRN COC(=O)c1cc(N)ccc1N1CCOCC1=O ZINC000143788585 350460307 /nfs/dbraw/zinc/46/03/07/350460307.db2.gz YFEPNIMJAIEPIF-UHFFFAOYSA-N 0 0 250.254 0.419 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)CC2CCCC2)[C@@H]2CCO[C@@H]21 ZINC000108525383 186220771 /nfs/dbraw/zinc/22/07/71/186220771.db2.gz YVLZKFYOUCJTQO-OUCADQQQSA-N 0 0 280.368 0.929 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NCC(C)(C)C ZINC000176157558 351158575 /nfs/dbraw/zinc/15/85/75/351158575.db2.gz TZUQUOWDUBHMEO-UHFFFAOYSA-N 0 0 250.364 0.430 40 0 CCABRN CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000217348037 351947133 /nfs/dbraw/zinc/94/71/33/351947133.db2.gz WAMNHAKKTLYHNX-GHMZBOCLSA-N 0 0 274.386 0.164 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3ccccc3O)[C@@H]2C1 ZINC000217415055 351948015 /nfs/dbraw/zinc/94/80/15/351948015.db2.gz GVLKYQXLIOABSH-IONNQARKSA-N 0 0 284.362 0.252 40 0 CCABRN O=C(NCCO)c1cc(I)c[nH]1 ZINC000217653782 351948952 /nfs/dbraw/zinc/94/89/52/351948952.db2.gz DCYFCJPQEMZYTC-UHFFFAOYSA-N 0 0 280.065 0.341 40 0 CCABRN CCOC[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218016964 351953215 /nfs/dbraw/zinc/95/32/15/351953215.db2.gz XWFDPLGRPJXWEH-FRRDWIJNSA-N 0 0 269.366 0.931 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H]1C(N)=S ZINC000218139368 351954803 /nfs/dbraw/zinc/95/48/03/351954803.db2.gz UGJGBLMEADAZDF-DCAQKATOSA-N 0 0 299.373 0.828 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763803 351961737 /nfs/dbraw/zinc/96/17/37/351961737.db2.gz NTTIFIYCPRVWFR-JTQLQIEISA-N 0 0 295.343 0.107 40 0 CCABRN CCN(CCO)S(=O)(=O)c1cnc(NC(C)=O)s1 ZINC000223811089 351991117 /nfs/dbraw/zinc/99/11/17/351991117.db2.gz VGMBOVKTYZJRCN-UHFFFAOYSA-N 0 0 293.370 0.104 40 0 CCABRN COCCNC(=S)N1CCN(Cc2ccccn2)CC1 ZINC000225225941 352001432 /nfs/dbraw/zinc/00/14/32/352001432.db2.gz OBQPNHIUWCDMDG-UHFFFAOYSA-N 0 0 294.424 0.720 40 0 CCABRN Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)NC(C)C ZINC000225880460 352016870 /nfs/dbraw/zinc/01/68/70/352016870.db2.gz ORZMBMGXICBONX-UHFFFAOYSA-N 0 0 291.398 0.986 40 0 CCABRN COc1cc(OC)nc(NC(=S)NC[C@H]2CCCO2)n1 ZINC000225906201 352017589 /nfs/dbraw/zinc/01/75/89/352017589.db2.gz ODEAHHGLYVHMKF-MRVPVSSYSA-N 0 0 298.368 0.959 40 0 CCABRN CN(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000250223974 352503582 /nfs/dbraw/zinc/50/35/82/352503582.db2.gz IVFACUHUWGVKFS-VXGBXAGGSA-N 0 0 289.784 0.930 40 0 CCABRN CCOC[C@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21 ZINC000253384708 352531892 /nfs/dbraw/zinc/53/18/92/352531892.db2.gz PVPYXBGIPCHQHB-CQSZACIVSA-N 0 0 292.383 0.899 40 0 CCABRN CCOC(=O)c1cn(C)nc1C(=O)N1CCOCC1 ZINC000253406969 352532572 /nfs/dbraw/zinc/53/25/72/352532572.db2.gz VKMZAYWAQADZOO-UHFFFAOYSA-N 0 0 267.285 0.069 40 0 CCABRN CCCC(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C ZINC000306136437 354172907 /nfs/dbraw/zinc/17/29/07/354172907.db2.gz PTJVZSKJAXGGAQ-GFCCVEGCSA-N 0 0 298.383 0.509 40 0 CCABRN C[C@H](NC(=O)N1CC[C@H](c2nccn2C)C1)C(=O)N(C)C ZINC000332342921 354650135 /nfs/dbraw/zinc/65/01/35/354650135.db2.gz FOLQRZWYCBHEJN-QWRGUYRKSA-N 0 0 293.371 0.396 40 0 CCABRN CNc1cc(-c2cccnc2)nc(NCCCO)n1 ZINC000328965845 202133551 /nfs/dbraw/zinc/13/35/51/202133551.db2.gz CFMOTSFDPSRTDM-UHFFFAOYSA-N 0 0 259.313 0.218 40 0 CCABRN CC(C)CC(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 ZINC000575404643 359043869 /nfs/dbraw/zinc/04/38/69/359043869.db2.gz OTLZYIZQMGREPT-LBPRGKRZSA-N 0 0 278.356 0.901 40 0 CCABRN CCO[C@H]1CCOC2(CN(S(=O)(=O)C(C)C)C2)C1 ZINC000575404041 359043917 /nfs/dbraw/zinc/04/39/17/359043917.db2.gz LSUGJNWITMBFAB-NSHDSACASA-N 0 0 277.386 0.995 40 0 CCABRN Cc1cncc(CN2Cc3ncn(C)c3C[C@@H]2CO)n1 ZINC000585094871 359246411 /nfs/dbraw/zinc/24/64/11/359246411.db2.gz RFYNTJBBDJOERD-GFCCVEGCSA-N 0 0 273.340 0.438 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2occc2C)Cc2cncn21 ZINC000585095907 359247560 /nfs/dbraw/zinc/24/75/60/359247560.db2.gz ANGKEXKBBLHIJH-LLVKDONJSA-N 0 0 288.307 0.728 40 0 CCABRN Cc1cc(CN2Cc3ccnn3CC[C@@H]2CO)no1 ZINC000585097422 359247833 /nfs/dbraw/zinc/24/78/33/359247833.db2.gz LNGNQXTZFQJKFE-CYBMUJFWSA-N 0 0 262.313 0.946 40 0 CCABRN COCc1nnc2n1CCN(Cc1cc(C)n[nH]1)[C@H](C)C2 ZINC000585096843 359248380 /nfs/dbraw/zinc/24/83/80/359248380.db2.gz BQCDGNWJEGMIIG-LLVKDONJSA-N 0 0 290.371 0.903 40 0 CCABRN O=C(C1CC(O)C1)N1CC[C@H]2[C@H]1CC(=O)N2CC1CC1 ZINC000585107674 359248819 /nfs/dbraw/zinc/24/88/19/359248819.db2.gz QGRIXRHXPORLTB-IFWUJCSASA-N 0 0 278.352 0.369 40 0 CCABRN Cn1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3CC2CC2)n1 ZINC000585107663 359248906 /nfs/dbraw/zinc/24/89/06/359248906.db2.gz NGHMYXQOULOJDN-MNOVXSKESA-N 0 0 289.339 0.041 40 0 CCABRN COC[C@]1(CC(=O)N(C)C)CN(Cc2ncc[nH]2)CCO1 ZINC000585277342 359259540 /nfs/dbraw/zinc/25/95/40/359259540.db2.gz UXZKOUFKHIXDHZ-AWEZNQCLSA-N 0 0 296.371 0.105 40 0 CCABRN CCN1CCc2oc(C(=O)N3CC[C@@H](OC)C3)nc2C1 ZINC000585112711 359249947 /nfs/dbraw/zinc/24/99/47/359249947.db2.gz UFDDQXNJGYELBF-SNVBAGLBSA-N 0 0 279.340 0.914 40 0 CCABRN CO[C@]1(COc2ccccc2C)CCN(CC(N)=O)C1 ZINC000585274773 359256018 /nfs/dbraw/zinc/25/60/18/359256018.db2.gz NLIAAKUPBHBUSX-OAHLLOKOSA-N 0 0 278.352 0.950 40 0 CCABRN CCn1cc(C(=O)N2CCC[C@]2(COC)CC(N)=O)cn1 ZINC000585276629 359258045 /nfs/dbraw/zinc/25/80/45/359258045.db2.gz GRUXOAXHXOTXOV-CQSZACIVSA-N 0 0 294.355 0.400 40 0 CCABRN Cc1nn(C)c(C)c1CC(=O)N(C)Cc1cc[nH]n1 ZINC000330740582 203174540 /nfs/dbraw/zinc/17/45/40/203174540.db2.gz PBEZIXDJVYULLX-UHFFFAOYSA-N 0 0 261.329 0.961 40 0 CCABRN CCOC(=O)Nn1c(C)nc2ccc(N)cc2c1=O ZINC000255187209 189996264 /nfs/dbraw/zinc/99/62/64/189996264.db2.gz BXBDXSFOKYQZOF-UHFFFAOYSA-N 0 0 262.269 0.987 40 0 CCABRN CO[C@H]1CN(C(=O)CCCn2cncn2)C[C@@]12CCCO2 ZINC000257202709 190011043 /nfs/dbraw/zinc/01/10/43/190011043.db2.gz AMZGQZJKUYHTLN-JSGCOSHPSA-N 0 0 294.355 0.465 40 0 CCABRN Cn1cc(CCC(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257204078 190011412 /nfs/dbraw/zinc/01/14/12/190011412.db2.gz ASYPGJKEXBPLKU-ZFWWWQNUSA-N 0 0 293.367 0.495 40 0 CCABRN O=C(c1cnccn1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257213457 190013293 /nfs/dbraw/zinc/01/32/93/190013293.db2.gz CHRAATSACIVFGW-NSHDSACASA-N 0 0 259.269 0.413 40 0 CCABRN Cc1nc([C@H]2COCCN2Cc2ccnn2C)cc(=O)[nH]1 ZINC000257235931 190016678 /nfs/dbraw/zinc/01/66/78/190016678.db2.gz HACLMAURCLYNOA-CYBMUJFWSA-N 0 0 289.339 0.798 40 0 CCABRN Cc1cccnc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257221209 190014910 /nfs/dbraw/zinc/01/49/10/190014910.db2.gz DNYUURRPSLJSNG-NQBHXWOUSA-N 0 0 264.325 0.736 40 0 CCABRN CN(C)C(=O)CN1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1 ZINC000257267387 190023593 /nfs/dbraw/zinc/02/35/93/190023593.db2.gz MHCCHNUEANZDKZ-HOCLYGCPSA-N 0 0 292.379 0.979 40 0 CCABRN CNc1nccnc1[C@H]1CN(C(=O)c2ccon2)CCO1 ZINC000257269572 190023641 /nfs/dbraw/zinc/02/36/41/190023641.db2.gz MQNLMPTYPLUGCJ-SNVBAGLBSA-N 0 0 289.295 0.720 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257277144 190025870 /nfs/dbraw/zinc/02/58/70/190025870.db2.gz NWPRUFKWUZLVIF-VIFPVBQESA-N 0 0 287.341 0.214 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2cc(C)on2)CCN(C(C)=O)C1 ZINC000257288834 190026846 /nfs/dbraw/zinc/02/68/46/190026846.db2.gz PVWZVEFNCIPCLY-LBPRGKRZSA-N 0 0 294.355 0.009 40 0 CCABRN Cn1ccnc1CN1CCOC[C@H](Cc2cncnc2)C1 ZINC000257274302 190024385 /nfs/dbraw/zinc/02/43/85/190024385.db2.gz NKKSCLZIJVIHCO-CQSZACIVSA-N 0 0 287.367 0.901 40 0 CCABRN Cc1csc(CCNC(=O)[C@@]2(C)CN(C)CCO2)n1 ZINC000257304360 190030113 /nfs/dbraw/zinc/03/01/13/190030113.db2.gz SLHBPPCNNZPLJG-CYBMUJFWSA-N 0 0 283.397 0.831 40 0 CCABRN CCc1cc(CNC(=O)[C@]2(C)CN(C)CCO2)on1 ZINC000257316520 190032366 /nfs/dbraw/zinc/03/23/66/190032366.db2.gz VFYVCRDMFAZZTA-ZDUSSCGKSA-N 0 0 267.329 0.574 40 0 CCABRN CNc1nccnc1[C@@H]1CN(C(=O)c2c[nH]cn2)CCO1 ZINC000257320743 190033864 /nfs/dbraw/zinc/03/38/64/190033864.db2.gz VYKBENLHWQWQKX-JTQLQIEISA-N 0 0 288.311 0.455 40 0 CCABRN COCC(=O)N1CCC(C)(c2cc(=O)[nH][nH]2)CC1 ZINC000257336933 190036457 /nfs/dbraw/zinc/03/64/57/190036457.db2.gz YQPXUNZYQRDXIO-UHFFFAOYSA-N 0 0 253.302 0.642 40 0 CCABRN Cn1ccc(CN2CCC3(CC2)OCCC[C@H]3O)n1 ZINC000257341466 190036827 /nfs/dbraw/zinc/03/68/27/190036827.db2.gz ZKLUNAHKACWKDT-CYBMUJFWSA-N 0 0 265.357 0.926 40 0 CCABRN Cn1cc(C(=O)N2CC[C@H](c3cc[nH]n3)C2)ccc1=O ZINC000257339981 190036973 /nfs/dbraw/zinc/03/69/73/190036973.db2.gz ZEAOZPBPMZWGMT-JTQLQIEISA-N 0 0 272.308 0.738 40 0 CCABRN COCC(=O)N[C@@H]1[C@@H](c2ccccc2C)C[C@@H](O)[C@H]1O ZINC000072321750 284784781 /nfs/dbraw/zinc/78/47/81/284784781.db2.gz DZPRZSFIORVWDG-QHSBEEBCSA-N 0 0 279.336 0.335 40 0 biogenic,in-vitro CCABRN COCCN1C[C@H]2C[C@@H](C(=O)NCC(C)C)[C@@H](C1)O2 ZINC000248254476 285063469 /nfs/dbraw/zinc/06/34/69/285063469.db2.gz UBYUDQUAIOVPBW-JHJVBQTASA-N 0 0 270.373 0.494 40 0 CCABRN C[C@@]1(CC(O)(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O ZINC000001673736 388754614 /nfs/dbraw/zinc/75/46/14/388754614.db2.gz BSWTZYDRLNICEC-YFKPBYRVSA-N 0 0 294.151 0.830 40 0 CCABRN O=c1[nH]c(=O)n([C@@H]2CCCCO2)cc1Br ZINC000004974487 388761790 /nfs/dbraw/zinc/76/17/90/388761790.db2.gz YKSYKEJFDYVOEW-ZETCQYMHSA-N 0 0 275.102 0.998 40 0 CCABRN CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1C ZINC000012437106 388784346 /nfs/dbraw/zinc/78/43/46/388784346.db2.gz OCWRIZLQAKGMPN-GJTWSCIVSA-N 0 0 286.324 0.705 40 0 CCABRN OCc1nnc2sc(-c3ccc(CO)cc3)nn12 ZINC000041126816 388861734 /nfs/dbraw/zinc/86/17/34/388861734.db2.gz CLZAKKWRDVOBBX-UHFFFAOYSA-N 0 0 262.294 0.837 40 0 CCABRN CS(=O)(=O)NCc1cccc(CN2CCOCC2)c1 ZINC000047266567 388878971 /nfs/dbraw/zinc/87/89/71/388878971.db2.gz ZCULNOLAZJPFAE-UHFFFAOYSA-N 0 0 284.381 0.568 40 0 CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N[C@H]1C ZINC000071255556 388957896 /nfs/dbraw/zinc/95/78/96/388957896.db2.gz XVOQMOGMRVWPRN-FIRGSJFUSA-N 0 0 271.313 0.294 40 0 CCABRN CCOC(=O)Cn1c2ncnn2c(=O)c2c1CCCC2 ZINC000072210114 388959504 /nfs/dbraw/zinc/95/95/04/388959504.db2.gz OCCLOHSEMZPZSX-UHFFFAOYSA-N 0 0 276.296 0.333 40 0 CCABRN COC(=O)c1cnc(N2CCN(C(C)=O)CC2)c(C)c1 ZINC000072222681 388960424 /nfs/dbraw/zinc/96/04/24/388960424.db2.gz ZGEUBHFGLIFIPF-UHFFFAOYSA-N 0 0 277.324 0.845 40 0 CCABRN Cc1nn(Cn2ccc(C(N)=O)n2)c(C)c1Cl ZINC000062701429 388938906 /nfs/dbraw/zinc/93/89/06/388938906.db2.gz XSUDOTIYHHSCCA-UHFFFAOYSA-N 0 0 253.693 0.955 40 0 CCABRN CCOCC(=O)N[C@@H]1CCc2[nH]c(=O)ccc2C1 ZINC000096189608 389049035 /nfs/dbraw/zinc/04/90/35/389049035.db2.gz AAGPKLNTFPKDNV-SNVBAGLBSA-N 0 0 250.298 0.385 40 0 CCABRN Cc1noc([C@@H]2Cn3nccc3CN(S(C)(=O)=O)C2)n1 ZINC000096188872 389049363 /nfs/dbraw/zinc/04/93/63/389049363.db2.gz AJBXNVVFBFXUPC-VIFPVBQESA-N 0 0 297.340 0.134 40 0 CCABRN C[C@H]1CN(C(=O)NCc2cccnc2)C[C@@]12CCNC2=O ZINC000096201624 389051350 /nfs/dbraw/zinc/05/13/50/389051350.db2.gz QKYUQEKEFMQGGL-NHYWBVRUSA-N 0 0 288.351 0.749 40 0 CCABRN O=C(NC1CC1)N1CCn2c(Cn3cccn3)cnc2C1 ZINC000096201126 389051522 /nfs/dbraw/zinc/05/15/22/389051522.db2.gz ATYMILYKHHSLSO-UHFFFAOYSA-N 0 0 286.339 0.816 40 0 CCABRN Cc1cc(CN2CC[C@H]3C(=O)NCCO[C@H]3C2)no1 ZINC000096206221 389052941 /nfs/dbraw/zinc/05/29/41/389052941.db2.gz VYFMSUATOQNCHA-NEPJUHHUSA-N 0 0 265.313 0.320 40 0 CCABRN O=C(CCO)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1 ZINC000096220134 389054374 /nfs/dbraw/zinc/05/43/74/389054374.db2.gz QOWVANHBLUYTBR-FZMZJTMJSA-N 0 0 292.339 0.031 40 0 CCABRN Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3C(=O)c2ccc[nH]2)cn1 ZINC000096246005 389056124 /nfs/dbraw/zinc/05/61/24/389056124.db2.gz ZMVYMDCYUZKNKI-STQMWFEESA-N 0 0 299.334 0.768 40 0 CCABRN O=C([O-])C[N@@H+]1C[C@@H]2CC[C@H](C1)C2C(=O)NCc1ccco1 ZINC000096252362 389056914 /nfs/dbraw/zinc/05/69/14/389056914.db2.gz KZSFOEFLTWJKIS-BVUQATHDSA-N 0 0 292.335 0.938 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(F)cc1 ZINC000096521985 389063963 /nfs/dbraw/zinc/06/39/63/389063963.db2.gz IKRBMZISYRRDRZ-GHMZBOCLSA-N 0 0 262.302 0.655 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(Cl)c1 ZINC000096521768 389063975 /nfs/dbraw/zinc/06/39/75/389063975.db2.gz LOUMIOJPEHRLBH-NXEZZACHSA-N 0 0 264.730 0.779 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(N)c1 ZINC000096521970 389064051 /nfs/dbraw/zinc/06/40/51/389064051.db2.gz HMOABWBHLQZQTI-QWRGUYRKSA-N 0 0 259.327 0.098 40 0 CCABRN COc1ccc([C@@H](O)[C@H](CO)S(C)(=O)=O)cc1 ZINC000096521893 389064141 /nfs/dbraw/zinc/06/41/41/389064141.db2.gz XISHJMRYWZRHCI-WDEREUQCSA-N 0 0 260.311 0.134 40 0 CCABRN COc1ccc([C@H](N)[C@@H](CO)S(C)(=O)=O)cc1 ZINC000096525140 389064628 /nfs/dbraw/zinc/06/46/28/389064628.db2.gz BFEDSEZLSQEWQA-MNOVXSKESA-N 0 0 259.327 0.101 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccccc1F ZINC000096525235 389064665 /nfs/dbraw/zinc/06/46/65/389064665.db2.gz OTOXCZPXHIRPDD-WDEREUQCSA-N 0 0 261.318 0.621 40 0 CCABRN CS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(Cl)c1 ZINC000096525028 389064885 /nfs/dbraw/zinc/06/48/85/389064885.db2.gz KGXFGOVWDFEKDM-UWVGGRQHSA-N 0 0 263.746 0.745 40 0 CCABRN CC(C)N1CCO[C@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21 ZINC000108530246 389097821 /nfs/dbraw/zinc/09/78/21/389097821.db2.gz MLJYUIAHDZXVRP-KBPBESRZSA-N 0 0 292.383 0.744 40 0 CCABRN COC(=O)c1cc(-n2cnnc2)ccc1N1CCOCC1 ZINC000226276361 389147462 /nfs/dbraw/zinc/14/74/62/389147462.db2.gz NLTZCADVDFRKOJ-UHFFFAOYSA-N 0 0 288.307 0.891 40 0 CCABRN [NH3+][C@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218003676 389135340 /nfs/dbraw/zinc/13/53/40/389135340.db2.gz AGLJVKUFPAMEFM-PSASIEDQSA-N 0 0 275.713 0.668 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076433 389136022 /nfs/dbraw/zinc/13/60/22/389136022.db2.gz AKKUXXIJJDOKPQ-AVGNSLFASA-N 0 0 285.365 0.550 40 0 CCABRN CN(C)C(=O)[C@@H]1CN(CC2CCOCC2)Cc2cncn21 ZINC000247955855 389243178 /nfs/dbraw/zinc/24/31/78/389243178.db2.gz CTTQSSRFTFGBNF-AWEZNQCLSA-N 0 0 292.383 0.755 40 0 CCABRN CS(=O)(=O)NCCn1cccc(C(F)(F)F)c1=O ZINC000264372064 389324988 /nfs/dbraw/zinc/32/49/88/389324988.db2.gz LZMCYFPBXFYKCF-UHFFFAOYSA-N 0 0 284.259 0.416 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1ccncn1 ZINC000257305845 389269687 /nfs/dbraw/zinc/26/96/87/389269687.db2.gz SRUPQODAMOZNNY-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN CNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000408708012 389374779 /nfs/dbraw/zinc/37/47/79/389374779.db2.gz FQGQRXXZCLGUTK-UHFFFAOYSA-N 0 0 261.281 0.263 40 0 CCABRN C[C@@H](O)CNC(=O)C(=O)NC[C@@H](C)c1ccccc1 ZINC000408708159 389375102 /nfs/dbraw/zinc/37/51/02/389375102.db2.gz VKKVFYUWMYELKP-GHMZBOCLSA-N 0 0 264.325 0.403 40 0 CCABRN Cc1c(O)c(=O)ccn1CCN1C[C@H](C)O[C@@H](C)C1 ZINC000575410765 390838565 /nfs/dbraw/zinc/83/85/65/390838565.db2.gz GBQCEWLFDHZPAZ-QWRGUYRKSA-N 0 0 266.341 0.972 40 0 CCABRN Cc1nc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)sc1C ZINC000575421124 390839346 /nfs/dbraw/zinc/83/93/46/390839346.db2.gz IFBDJVXPRTYPGR-YUMQZZPRSA-N 0 0 287.366 0.455 40 0 CCABRN CNC(=S)Nc1ccc(N2CCOCC2)nc1 ZINC000055031697 134926296 /nfs/dbraw/zinc/92/62/96/134926296.db2.gz DCUGMXRWSDQEQW-UHFFFAOYSA-N 0 0 252.343 0.834 40 0 CCABRN CCOC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@H]2OCCCN2C(=O)[C@@H]13 ZINC000004044950 285891889 /nfs/dbraw/zinc/89/18/89/285891889.db2.gz DNPZPPHKBCNQCS-BEDWUZKKSA-N 0 0 279.292 0.078 40 0 CCABRN CO[C@H]1CO[C@]2(CCN(C(=O)c3ccno3)C2)C1 ZINC000096072192 286079884 /nfs/dbraw/zinc/07/98/84/286079884.db2.gz CRNFXFXCHFPWMI-BXKDBHETSA-N 0 0 252.270 0.695 40 0 CCABRN CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43 ZINC000072320481 286988947 /nfs/dbraw/zinc/98/89/47/286988947.db2.gz LEYGRBGYJYVHJL-YTUTVLINSA-N 0 0 292.287 0.922 40 0 biogenic,in-vitro CCABRN Cc1nn(CC(=O)Nc2cnn(C)c2C(N)=O)cc1Cl ZINC000002781538 169830166 /nfs/dbraw/zinc/83/01/66/169830166.db2.gz QTCQKPPCAUTZCC-UHFFFAOYSA-N 0 0 296.718 0.316 40 0 CCABRN CC(C)OCCCNC(=O)C(=O)NCc1ccco1 ZINC000004838728 170027077 /nfs/dbraw/zinc/02/70/77/170027077.db2.gz GUDSYAHWGNILJA-UHFFFAOYSA-N 0 0 268.313 0.827 40 0 CCABRN O[C@@H]1CO[C@H](n2cnc3c2nc[nH]c3=S)C[C@@H]1O ZINC000004994274 170051814 /nfs/dbraw/zinc/05/18/14/170051814.db2.gz DNJHFWOQNAQCAI-XVMARJQXSA-N 0 0 268.298 0.130 40 0 CCABRN C[C@@H]1CC[C@@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 ZINC000005082356 170065058 /nfs/dbraw/zinc/06/50/58/170065058.db2.gz LREJCOUCRDOELB-HJQYOEGKSA-N 0 0 269.341 0.587 40 0 CCABRN C[C@H](O)C[NH2+][C@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-] ZINC000005257881 170080508 /nfs/dbraw/zinc/08/05/08/170080508.db2.gz PRQGGXQGNROMAO-GZMMTYOYSA-N 0 0 282.296 0.144 40 0 CCABRN CCOC(=O)C1=C(O)C(=O)N(c2ccc(OC)cc2)C1 ZINC000005952967 170161272 /nfs/dbraw/zinc/16/12/72/170161272.db2.gz IAAAXZYJQGBCNR-NSHDSACASA-N 0 0 277.276 0.790 40 0 CCABRN CCOC(=O)C(Sc1nncn1C)C(=O)OCC ZINC000005952712 170161483 /nfs/dbraw/zinc/16/14/83/170161483.db2.gz RBNHFVAOUIMXFB-UHFFFAOYSA-N 0 0 273.314 0.402 40 0 CCABRN CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 ZINC000006578731 170215201 /nfs/dbraw/zinc/21/52/01/170215201.db2.gz WUUONZKMEQFKBM-UHFFFAOYSA-N 0 0 272.326 0.062 40 0 CCABRN CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1 ZINC000007689602 170297839 /nfs/dbraw/zinc/29/78/39/170297839.db2.gz JCTCPMHGWVLGKG-JTQLQIEISA-N 0 0 270.354 0.798 40 0 CCABRN Cc1cccc(C)c1NC(=O)CCc1nnc(N)n1N ZINC000008655344 170344376 /nfs/dbraw/zinc/34/43/76/170344376.db2.gz RPPPPDHIJFRSGB-UHFFFAOYSA-N 0 0 274.328 0.762 40 0 CCABRN CCCCCNc1nc2c([nH]1)n(C)c(=O)[nH]c2=O ZINC000010105209 170397532 /nfs/dbraw/zinc/39/75/32/170397532.db2.gz VHIZAHCJMICXPG-UHFFFAOYSA-N 0 0 251.290 0.552 40 0 CCABRN C[C@H](Cn1cncn1)NC(=O)c1cnc2ccccn2c1=O ZINC000019457966 170803916 /nfs/dbraw/zinc/80/39/16/170803916.db2.gz KXLMGHTVIXJGIJ-SNVBAGLBSA-N 0 0 298.306 0.105 40 0 CCABRN Cc1nc(C)c(CC(=O)NC[C@@H]2CCCO2)c(=O)[nH]1 ZINC000019937391 170934054 /nfs/dbraw/zinc/93/40/54/170934054.db2.gz DCATVUGZOFRICM-JTQLQIEISA-N 0 0 265.313 0.224 40 0 CCABRN C[C@@H](Oc1cccc(N)c1)C(=O)N1CCOCC1 ZINC000020388454 171177561 /nfs/dbraw/zinc/17/75/61/171177561.db2.gz KAMGXDMUOVITKV-SNVBAGLBSA-N 0 0 250.298 0.895 40 0 CCABRN COc1ccc(CNc2nnnn2C)c(OC)c1OC ZINC000022109708 171352847 /nfs/dbraw/zinc/35/28/47/171352847.db2.gz ZHVDARPTWPNUKC-UHFFFAOYSA-N 0 0 279.300 0.848 40 0 CCABRN CCNC(=O)CN(c1ccccc1C)S(C)(=O)=O ZINC000022273059 171383732 /nfs/dbraw/zinc/38/37/32/171383732.db2.gz YBLMQMZBKBIFHJ-UHFFFAOYSA-N 0 0 270.354 0.897 40 0 CCABRN C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/[C@H](O)[C@@H](C)O ZINC000034150745 171832526 /nfs/dbraw/zinc/83/25/26/171832526.db2.gz JTHHOHSDOJJNFN-BNSHKVPBSA-N 0 0 296.319 0.644 40 0 biogenic,in-vitro CCABRN CC(C)(CO)n1ccc2c(cnc3ncnn32)c1=O ZINC000038784078 174155419 /nfs/dbraw/zinc/15/54/19/174155419.db2.gz QWVLDBYGNKZOPN-UHFFFAOYSA-N 0 0 259.269 0.167 40 0 CCABRN O=C([O-])[C@@]1(NC(=O)OCc2ccccc2)CC[NH2+]C1 ZINC000039952252 174176877 /nfs/dbraw/zinc/17/68/77/174176877.db2.gz MVXFRDRNBKMXEP-CYBMUJFWSA-N 0 0 264.281 0.730 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(O)cc3)[C@H]2C1 ZINC000040167030 174198339 /nfs/dbraw/zinc/19/83/39/174198339.db2.gz PSUINRWRKASREM-UWVGGRQHSA-N 0 0 284.362 0.252 40 0 CCABRN COc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000040167045 174198723 /nfs/dbraw/zinc/19/87/23/174198723.db2.gz CWMFOUWECLJMSB-GHMZBOCLSA-N 0 0 282.321 0.390 40 0 CCABRN NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000040216097 174205038 /nfs/dbraw/zinc/20/50/38/174205038.db2.gz DLNWBJGQVGLVIS-UHFFFAOYSA-N 0 0 266.322 0.633 40 0 CCABRN CCCCCCN1CN=C(NS(C)(=O)=O)NC1 ZINC000040387266 174251970 /nfs/dbraw/zinc/25/19/70/174251970.db2.gz XLDRCWOLBLNRHS-UHFFFAOYSA-N 0 0 262.379 0.292 40 0 CCABRN CCOC(=O)[C@H]1CN(C(=O)C(F)(F)F)CCC1=O ZINC000049587276 175490238 /nfs/dbraw/zinc/49/02/38/175490238.db2.gz SOASWEZZIQWPHL-LURJTMIESA-N 0 0 267.203 0.529 40 0 CCABRN CC(=O)NCCOCCn1c2ccccc2oc1=O ZINC000072343047 176371277 /nfs/dbraw/zinc/37/12/77/176371277.db2.gz VGOCUOLCCMHLID-UHFFFAOYSA-N 0 0 264.281 0.747 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(c2cnccn2)CCO1 ZINC000072355808 176375196 /nfs/dbraw/zinc/37/51/96/176375196.db2.gz PFFCRBXJCOVSML-LBPRGKRZSA-N 0 0 250.302 0.160 40 0 CCABRN CN(C)c1ccc(C[C@H]2CCCN(S(C)(=O)=O)C2)nn1 ZINC000072356676 176376151 /nfs/dbraw/zinc/37/61/51/176376151.db2.gz UPLSRABJOGUDNT-LLVKDONJSA-N 0 0 298.412 0.757 40 0 CCABRN CC(=O)N1CCC[C@@H](Cc2cnc(C(=O)N(C)C)cn2)C1 ZINC000072356751 176376282 /nfs/dbraw/zinc/37/62/82/176376282.db2.gz PMONZLUZIRPDTK-LBPRGKRZSA-N 0 0 290.367 0.979 40 0 CCABRN O=C(NCC1CCOCC1)[C@@H]1CCN(c2cccnn2)C1 ZINC000072366503 176381776 /nfs/dbraw/zinc/38/17/76/176381776.db2.gz SMQYZFWHVYIYNZ-CYBMUJFWSA-N 0 0 290.367 0.846 40 0 CCABRN NC(=O)CN1CCC[C@@H](c2nccnc2-n2ccnc2)C1 ZINC000072367824 176382896 /nfs/dbraw/zinc/38/28/96/176382896.db2.gz FUHVQDTZMNHIJQ-LLVKDONJSA-N 0 0 286.339 0.327 40 0 CCABRN CC(=O)N1CCC(c2ncncc2S(C)(=O)=O)CC1 ZINC000072369477 176383913 /nfs/dbraw/zinc/38/39/13/176383913.db2.gz XVWILKCIIDBUAE-UHFFFAOYSA-N 0 0 283.353 0.606 40 0 CCABRN c1cnc(N2CC(c3[nH]nc4nccnc43)C2)cn1 ZINC000072380969 176387351 /nfs/dbraw/zinc/38/73/51/176387351.db2.gz VHPPHVODVRESAK-UHFFFAOYSA-N 0 0 253.269 0.747 40 0 CCABRN COCC(=O)N1CCC[C@@H]1c1cc(=O)cc(C)[nH]1 ZINC000072381770 176387651 /nfs/dbraw/zinc/38/76/51/176387651.db2.gz LAKCAUBEKBKUAN-GFCCVEGCSA-N 0 0 250.298 0.993 40 0 CCABRN CN(C)c1ccc([C@H]2CN(CCO)CCO2)nc1 ZINC000072381351 176387803 /nfs/dbraw/zinc/38/78/03/176387803.db2.gz NSLJXGRFTBQDQM-CYBMUJFWSA-N 0 0 251.330 0.513 40 0 CCABRN OCCc1cc([C@H]2CN(CC3CC3)CCO2)[nH]n1 ZINC000072383322 176388679 /nfs/dbraw/zinc/38/86/79/176388679.db2.gz LOGYWGSLTMTVHQ-CYBMUJFWSA-N 0 0 251.330 0.728 40 0 CCABRN COCCC(=O)N1CC[C@@H](Cc2nccn2C)C1 ZINC000072383351 176388893 /nfs/dbraw/zinc/38/88/93/176388893.db2.gz PLNAICDCEXXJJR-NSHDSACASA-N 0 0 251.330 0.848 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@H](c2cnccn2)C1 ZINC000072385599 176390690 /nfs/dbraw/zinc/39/06/90/176390690.db2.gz ATHMGDLGIFZLNK-ZDUSSCGKSA-N 0 0 290.367 0.515 40 0 CCABRN Cn1nc(C2CN(C(=O)c3cnco3)C2)c2nccnc21 ZINC000072386345 176391838 /nfs/dbraw/zinc/39/18/38/176391838.db2.gz YBHONNSKFFGMPS-UHFFFAOYSA-N 0 0 284.279 0.591 40 0 CCABRN Cc1nc(NCC[S@@](C)=O)cc([C@H]2CN(C)CCO2)n1 ZINC000072387890 176393058 /nfs/dbraw/zinc/39/30/58/176393058.db2.gz LOBQMOHBCZJJSJ-ODXCJYRJSA-N 0 0 298.412 0.579 40 0 CCABRN Nc1cc(-c2ccco2)nn(CC(=O)NC2CC2)c1=O ZINC000072398128 176396168 /nfs/dbraw/zinc/39/61/68/176396168.db2.gz PPCJGUDANFEOKI-UHFFFAOYSA-N 0 0 274.280 0.364 40 0 CCABRN Cc1nn(CC(=O)NC[C@@H](C)n2cncn2)c(C)c1C ZINC000072398038 176396233 /nfs/dbraw/zinc/39/62/33/176396233.db2.gz GNGVLZPLFMIQIV-SECBINFHSA-N 0 0 276.344 0.777 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072398494 176396917 /nfs/dbraw/zinc/39/69/17/176396917.db2.gz QLJKAEOXWVZMMB-VWYCJHECSA-N 0 0 290.367 0.808 40 0 CCABRN [NH3+]C(CO)(CO)CCc1ccc(CCCC(=O)[O-])cc1 ZINC000077292917 177250145 /nfs/dbraw/zinc/25/01/45/177250145.db2.gz UMGQPTARMXDHRQ-UHFFFAOYSA-N 0 0 281.352 0.709 40 0 in-vitro CCABRN CN(C)Cc1nn(C)c2c1CCN(C(=O)c1ccno1)C2 ZINC000096084161 273803024 /nfs/dbraw/zinc/80/30/24/273803024.db2.gz WXZVGOGZIFOVND-UHFFFAOYSA-N 0 0 289.339 0.668 40 0 CCABRN CC(C)(C)OC(=O)N1CCc2nnc(CO)n2CC1 ZINC000091303664 277194730 /nfs/dbraw/zinc/19/47/30/277194730.db2.gz HLQJVHQCQPXTAJ-UHFFFAOYSA-N 0 0 268.317 0.564 40 0 CCABRN COC(=O)C1=NN(C(=O)c2cccnc2)[C@@](C)(O)C1 ZINC000004018069 277311295 /nfs/dbraw/zinc/31/12/95/277311295.db2.gz PGYAIFSHLHDBDL-LBPRGKRZSA-N 0 0 263.253 0.165 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 ZINC000018255502 280329798 /nfs/dbraw/zinc/32/97/98/280329798.db2.gz NCCNODYUTCPTTK-LFSVMHDDSA-N 0 0 285.255 0.858 40 0 CCABRN Cc1cc(F)ccc1-n1ncc2c1ncn(N)c2=O ZINC000085397887 280527851 /nfs/dbraw/zinc/52/78/51/280527851.db2.gz KANGHPYDXYDQNM-UHFFFAOYSA-N 0 0 259.244 0.744 40 0 CCABRN Cc1csc(NC(=O)CN2CCN(C)CC2)n1 ZINC000022442242 281725886 /nfs/dbraw/zinc/72/58/86/281725886.db2.gz IPBRSBPHJIQBNB-UHFFFAOYSA-N 0 0 254.359 0.637 40 0 CCABRN COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@H]1OC ZINC000004692189 293240473 /nfs/dbraw/zinc/24/04/73/293240473.db2.gz ZYGZAHUNAGVTEC-ORMBPQIASA-N 0 0 250.291 0.049 40 0 CCABRN CO[C@H]1CN(C(=O)c2cnccn2)[C@@H]2CCCO[C@@H]21 ZINC000096057418 294574769 /nfs/dbraw/zinc/57/47/69/294574769.db2.gz FITZTPVIBXICPU-WOPDTQHZSA-N 0 0 263.297 0.495 40 0 CCABRN O=C(C1CCSCC1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107075 295453393 /nfs/dbraw/zinc/45/33/93/295453393.db2.gz HRQPZLUUPNJHPW-NEPJUHHUSA-N 0 0 298.408 0.493 40 0 CCABRN O=C1N[C@@H]2CC(=O)CCCCCC(=O)CC(=O)OC[C@H]2O1 ZINC000299754514 304682341 /nfs/dbraw/zinc/68/23/41/304682341.db2.gz BLHVVGDNABKPHA-VXGBXAGGSA-N 0 0 297.307 0.889 40 0 CCABRN O=C(CCN1C(=O)CCC1=O)N1CCCCCC1 ZINC000061468710 303579894 /nfs/dbraw/zinc/57/98/94/303579894.db2.gz RCQNECBGTCPADV-UHFFFAOYSA-N 0 0 252.314 0.928 40 0 CCABRN O=C(CN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)N1CCCC1 ZINC000004537353 303601966 /nfs/dbraw/zinc/60/19/66/303601966.db2.gz OAEWNMZGCXRUSP-LFSVMHDDSA-N 0 0 276.336 0.640 40 0 CCABRN CC[C@H](CO)NC(=O)N[C@@H]1CCN(c2ccccc2)C1=O ZINC000069476116 522216569 /nfs/dbraw/zinc/21/65/69/522216569.db2.gz YXLJAYSMNQZJMI-DGCLKSJQSA-N 0 0 291.351 0.862 40 0 CCABRN COC[C@H](NC(=O)N1CC(NC(=O)C2CC2)C1)C1CC1 ZINC000187671930 522705296 /nfs/dbraw/zinc/70/52/96/522705296.db2.gz IBOFRGNZISKNOP-LBPRGKRZSA-N 0 0 281.356 0.331 40 0 CCABRN Cc1cc([C@](C)(O)Cn2cncn2)nn1CCF ZINC000256052139 581893672 /nfs/dbraw/zinc/89/36/72/581893672.db2.gz MBCSYJORCRIUDY-LLVKDONJSA-N 0 0 253.281 0.660 40 0 CCABRN O=C1CC[C@]2(CCCN(S(=O)(=O)C3CC3)CC2)N1 ZINC000096047485 185072314 /nfs/dbraw/zinc/07/23/14/185072314.db2.gz IHIXSOLILHLRLA-LBPRGKRZSA-N 0 0 272.370 0.613 40 0 CCABRN COCC(=O)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1 ZINC000096047757 185073172 /nfs/dbraw/zinc/07/31/72/185073172.db2.gz LSUXQVUWSFIVTA-SMDDNHRTSA-N 0 0 292.339 0.295 40 0 CCABRN CCS(=O)(=O)N1CCC[C@@]2(CCCC(=O)N2C)C1 ZINC000096049986 185074196 /nfs/dbraw/zinc/07/41/96/185074196.db2.gz NYHTYTXUECIPPV-LBPRGKRZSA-N 0 0 274.386 0.813 40 0 CCABRN CC(C)N1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21 ZINC000096054277 185075512 /nfs/dbraw/zinc/07/55/12/185075512.db2.gz BIIMUCZFKZGESG-KGLIPLIRSA-N 0 0 264.373 0.714 40 0 CCABRN COCC(=O)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21 ZINC000096058168 185078476 /nfs/dbraw/zinc/07/84/76/185078476.db2.gz WQZKGRAIRBTWMK-XUJVJEKNSA-N 0 0 292.335 0.865 40 0 CCABRN CCOC[C@@H]1CN(C(=O)COC)Cc2cnn(C)c21 ZINC000096060096 185080464 /nfs/dbraw/zinc/08/04/64/185080464.db2.gz BFHVTEIRKBDADK-NSHDSACASA-N 0 0 267.329 0.529 40 0 CCABRN COC[C@@H]1CN(Cc2cnn(C)c2)Cc2nnn(C)c21 ZINC000096060600 185080749 /nfs/dbraw/zinc/08/07/49/185080749.db2.gz FYUNQRLYCDYPMD-NSHDSACASA-N 0 0 276.344 0.294 40 0 CCABRN COC[C@@H]1CN(S(C)(=O)=O)Cc2ncn(CC3CC3)c21 ZINC000096060296 185080884 /nfs/dbraw/zinc/08/08/84/185080884.db2.gz YJHCDPOQIZOGRJ-NSHDSACASA-N 0 0 299.396 0.798 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(C(=O)c1cccnc1)CC2 ZINC000096062205 185083139 /nfs/dbraw/zinc/08/31/39/185083139.db2.gz GWFHRRUTQFNRDT-NSHDSACASA-N 0 0 289.335 0.591 40 0 CCABRN O=C1COC2(CCN(Cc3nccs3)CC2)CN1 ZINC000096070197 185085256 /nfs/dbraw/zinc/08/52/56/185085256.db2.gz QLZBGFAQYBDXQW-UHFFFAOYSA-N 0 0 267.354 0.624 40 0 CCABRN Cn1cccc1C(=O)N1CC[C@@H]([NH+](C)C)C[C@H]1C(=O)[O-] ZINC000096068946 185085766 /nfs/dbraw/zinc/08/57/66/185085766.db2.gz IRICEMHQXNCVOQ-PWSUYJOCSA-N 0 0 279.340 0.645 40 0 CCABRN CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)CC1CC1 ZINC000257313243 290622909 /nfs/dbraw/zinc/62/29/09/290622909.db2.gz URNSPPKHWROUJN-OAHLLOKOSA-N 0 0 288.351 0.840 40 0 CCABRN CCS(=O)(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21 ZINC000223025298 136583702 /nfs/dbraw/zinc/58/37/02/136583702.db2.gz FETJMMUKRGCDQK-NSHDSACASA-N 0 0 285.321 0.777 40 0 CCABRN CCc1[nH+]c(N)nc(N)c1-c1ccc2nnn([O-])c2c1 ZINC000001591463 347958140 /nfs/dbraw/zinc/95/81/40/347958140.db2.gz BLZRHAHPFSQXKH-UHFFFAOYSA-N 0 0 271.284 0.852 40 0 CCABRN O=C(CNC(=O)OCc1ccccc1)NCCO ZINC000001723139 347961592 /nfs/dbraw/zinc/96/15/92/347961592.db2.gz JUZSJXKATUCDAP-UHFFFAOYSA-N 0 0 252.270 0.021 40 0 CCABRN COC(OC)[C@@]1(c2ccc(Cl)cc2)NC(=O)NC1=O ZINC000002044121 347964738 /nfs/dbraw/zinc/96/47/38/347964738.db2.gz UFEUGZKSEVUESA-LBPRGKRZSA-N 0 0 284.699 0.994 40 0 CCABRN CC(C)(CO)NC(=O)CNC(=O)c1cccs1 ZINC000002683966 347970473 /nfs/dbraw/zinc/97/04/73/347970473.db2.gz FJWRXUNLQGXQBF-UHFFFAOYSA-N 0 0 256.327 0.365 40 0 CCABRN CCn1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cn1 ZINC000002765827 347971725 /nfs/dbraw/zinc/97/17/25/347971725.db2.gz MTRLGMPHZXNOJO-UHFFFAOYSA-N 0 0 294.336 0.803 40 0 CCABRN CCn1ncc(CNS(=O)(=O)c2cn(C)nc2C)c1C ZINC000002803716 347973143 /nfs/dbraw/zinc/97/31/43/347973143.db2.gz COLNUKUEVXWMFW-UHFFFAOYSA-N 0 0 297.384 0.732 40 0 CCABRN COc1ccccc1C(=O)NC(=S)Nc1nnn(C)n1 ZINC000000558150 347950310 /nfs/dbraw/zinc/95/03/10/347950310.db2.gz UMCVJYBJQNSFIT-UHFFFAOYSA-N 0 0 292.324 0.346 40 0 CCABRN OCCOCCOc1ccc(OCCOCCO)cc1 ZINC000003844447 347986617 /nfs/dbraw/zinc/98/66/17/347986617.db2.gz AAXYWALBXKPTBM-UHFFFAOYSA-N 0 0 286.324 0.462 40 0 CCABRN O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccncc1 ZINC000003900202 347987622 /nfs/dbraw/zinc/98/76/22/347987622.db2.gz ZJIJZZVOWVCKJT-BKUVIOGVSA-N 0 0 283.287 0.534 40 0 CCABRN CCCCNC(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000004304769 347992668 /nfs/dbraw/zinc/99/26/68/347992668.db2.gz OZTAHKUUMXWMAE-SNVBAGLBSA-N 0 0 264.416 0.828 40 0 CCABRN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O ZINC000004354471 347994514 /nfs/dbraw/zinc/99/45/14/347994514.db2.gz QOEKXHGEAZMFRR-ZDUSSCGKSA-N 0 0 292.335 0.413 40 0 CCABRN C[C@H]1CCCC[C@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000004476520 347995641 /nfs/dbraw/zinc/99/56/41/347995641.db2.gz QLPFCVOKIOZXPQ-SDDRHHMPSA-N 0 0 268.357 0.977 40 0 CCABRN COc1cccc(C(=O)OCC(=O)N2CCN(C)CC2)c1 ZINC000008091753 348010624 /nfs/dbraw/zinc/01/06/24/348010624.db2.gz OVWJXNVYOXZRKT-UHFFFAOYSA-N 0 0 292.335 0.626 40 0 CCABRN C[C@H]1C[C@@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 ZINC000019495912 348063871 /nfs/dbraw/zinc/06/38/71/348063871.db2.gz AUVJBZKAHXGSMJ-ONGXEEELSA-N 0 0 276.340 0.642 40 0 CCABRN Cc1cc(C)n(CCNC(=O)[C@@H](C)n2cncn2)n1 ZINC000019574247 348065765 /nfs/dbraw/zinc/06/57/65/348065765.db2.gz MIFDREDTOKBYNF-LLVKDONJSA-N 0 0 262.317 0.469 40 0 CCABRN Cc1cc(C)n([C@H](C)CNC(=O)c2nonc2N)n1 ZINC000019573218 348065951 /nfs/dbraw/zinc/06/59/51/348065951.db2.gz KTNNWHBJODPGTJ-MRVPVSSYSA-N 0 0 264.289 0.456 40 0 CCABRN O=C(CN1CCNC(=O)C1)Nc1cccc(-n2cccn2)c1 ZINC000019718851 348068471 /nfs/dbraw/zinc/06/84/71/348068471.db2.gz OYBJBRNRYMNRJY-UHFFFAOYSA-N 0 0 299.334 0.243 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@]2(C)C(=O)N(C)C)n1 ZINC000019746515 348068566 /nfs/dbraw/zinc/06/85/66/348068566.db2.gz QPKMXRZEXAKHTC-CQSZACIVSA-N 0 0 278.356 0.986 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@@]2(C)C(=O)NC)n1 ZINC000019746534 348068613 /nfs/dbraw/zinc/06/86/13/348068613.db2.gz DEQKDSMIQALMHX-ZDUSSCGKSA-N 0 0 264.329 0.644 40 0 CCABRN CS(=O)(=O)N1C[C@@H](C(=O)NC2CC2)Oc2ccccc21 ZINC000020107761 348076735 /nfs/dbraw/zinc/07/67/35/348076735.db2.gz HNTRDPYHMIZOGA-LBPRGKRZSA-N 0 0 296.348 0.492 40 0 CCABRN O=C(NCCCN1CCOCC1)c1[nH]ncc1Cl ZINC000017007123 348051776 /nfs/dbraw/zinc/05/17/76/348051776.db2.gz ZQLNBCJHQFVBIW-UHFFFAOYSA-N 0 0 272.736 0.515 40 0 CCABRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(N)=O ZINC000034848516 348152144 /nfs/dbraw/zinc/15/21/44/348152144.db2.gz DAHMZEYUQGAJMJ-UHFFFAOYSA-N 0 0 296.323 0.365 40 0 CCABRN CC(C)(CO)NC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000035114696 348156945 /nfs/dbraw/zinc/15/69/45/348156945.db2.gz SYHVYRTUHKXERU-UHFFFAOYSA-N 0 0 286.353 0.559 40 0 CCABRN Cc1c(S(=O)(=O)N2CCCn3nccc32)cnn1C ZINC000036619561 348167908 /nfs/dbraw/zinc/16/79/08/348167908.db2.gz ISOGYGYAVNHERD-UHFFFAOYSA-N 0 0 281.341 0.524 40 0 CCABRN CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-] ZINC000032026476 348129414 /nfs/dbraw/zinc/12/94/14/348129414.db2.gz OGGRSJFVXREKOR-XHNCKOQMSA-N 0 0 262.375 0.682 40 0 endogenous,in-vitro CCABRN O=c1[nH]c2ccccc2n1[C@H]1CCS(=O)(=O)C1 ZINC000041322043 348250664 /nfs/dbraw/zinc/25/06/64/348250664.db2.gz MQBADISJZHERPX-QMMMGPOBSA-N 0 0 252.295 0.689 40 0 CCABRN COc1cc(C[NH2+][C@H](C)C(=O)[O-])ccc1OCC(N)=O ZINC000062717918 348668984 /nfs/dbraw/zinc/66/89/84/348668984.db2.gz WKDYTAZMEXNNEO-MRVPVSSYSA-N 0 0 282.296 0.122 40 0 CCABRN O=C(NCCO)C(=O)Nc1ccccc1Br ZINC000059435845 348638236 /nfs/dbraw/zinc/63/82/36/348638236.db2.gz AVWDVBWPCCLVJL-UHFFFAOYSA-N 0 0 287.113 0.496 40 0 CCABRN OCc1cc(CC2(NCc3ccco3)COC2)no1 ZINC000067898063 348789275 /nfs/dbraw/zinc/78/92/75/348789275.db2.gz LYCQEDUURQVGQY-UHFFFAOYSA-N 0 0 264.281 0.861 40 0 biogenic,in-vitro CCABRN CC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2c1ccccc1 ZINC000067897402 348789803 /nfs/dbraw/zinc/78/98/03/348789803.db2.gz KUQCISHZHNLQHE-OLZOCXBDSA-N 0 0 260.293 0.649 40 0 biogenic,in-vitro CCABRN CC(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NCc2ccco2)C1 ZINC000107710422 186188024 /nfs/dbraw/zinc/18/80/24/186188024.db2.gz ZMWUUPKNJNLRTB-UKRRQHHQSA-N 0 0 292.335 0.923 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cnccc2C)[C@@H]2CCO[C@@H]21 ZINC000108524922 186220715 /nfs/dbraw/zinc/22/07/15/186220715.db2.gz IXGFDOBBHZSLEI-YNEHKIRRSA-N 0 0 289.335 0.366 40 0 CCABRN O=C([C@@H]1CCOC1)N1CCC2(CCCNC2=O)CC1 ZINC000108529458 186222089 /nfs/dbraw/zinc/22/20/89/186222089.db2.gz OFMAGGOJNTUBNR-LLVKDONJSA-N 0 0 266.341 0.542 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)N1CCOc2ccccc21 ZINC000175955845 351151096 /nfs/dbraw/zinc/15/10/96/351151096.db2.gz CAQPEHCUSPCJKC-UHFFFAOYSA-N 0 0 298.364 0.694 40 0 CCABRN CCOC(=O)N=C(N)S[C@H]1CCS(=O)(=O)C1 ZINC000217387937 351947733 /nfs/dbraw/zinc/94/77/33/351947733.db2.gz QSXXKJOZDWIXTB-LURJTMIESA-N 0 0 266.344 0.588 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1CO ZINC000218135888 351954817 /nfs/dbraw/zinc/95/48/17/351954817.db2.gz VWTSPLBFTNYQJR-ZHAHWJHGSA-N 0 0 270.306 0.534 40 0 CCABRN COC[C@@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O ZINC000218137067 351955412 /nfs/dbraw/zinc/95/54/12/351955412.db2.gz HUWOEIJRDUXSEU-FRRDWIJNSA-N 0 0 299.348 0.270 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218530535 351959875 /nfs/dbraw/zinc/95/98/75/351959875.db2.gz MJMSROPJBIXBPJ-QXEWZRGKSA-N 0 0 289.740 0.633 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218595401 351960293 /nfs/dbraw/zinc/96/02/93/351960293.db2.gz PHVWBXUKFDLYLZ-NGZCFLSTSA-N 0 0 273.285 0.118 40 0 CCABRN CCOC(=O)[C@H]1CN(c2ccc(C)cc2)C(=O)C(=O)N1 ZINC000225794439 352015111 /nfs/dbraw/zinc/01/51/11/352015111.db2.gz BONZHXLRRPZWNF-LLVKDONJSA-N 0 0 276.292 0.390 40 0 CCABRN CCNC(=O)Cc1ccc(N(C)S(C)(=O)=O)cc1 ZINC000225976015 352018892 /nfs/dbraw/zinc/01/88/92/352018892.db2.gz LWCUSGKFDKFMRO-UHFFFAOYSA-N 0 0 270.354 0.761 40 0 CCABRN O=C(Cn1ccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257270002 352551842 /nfs/dbraw/zinc/55/18/42/352551842.db2.gz MSJIYLGHJLDMMV-AAEUAGOBSA-N 0 0 265.313 0.026 40 0 CCABRN CN(C)Cc1c[nH]c([C@@H]2CN(c3ncccn3)CCO2)n1 ZINC000257215200 352552220 /nfs/dbraw/zinc/55/22/20/352552220.db2.gz CPCXBJPLOUTUID-LBPRGKRZSA-N 0 0 288.355 0.839 40 0 CCABRN Cc1ccn(CCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1 ZINC000257260725 352552299 /nfs/dbraw/zinc/55/22/99/352552299.db2.gz LEAZMYZMPBIEKN-ZFWWWQNUSA-N 0 0 293.367 0.724 40 0 CCABRN CS(=O)(=O)N1CCCC[C@@H]1c1cc(=O)n2cc[nH]c2n1 ZINC000257279657 352552713 /nfs/dbraw/zinc/55/27/13/352552713.db2.gz OHPKSPCTWQULIA-SNVBAGLBSA-N 0 0 296.352 0.922 40 0 CCABRN CCOC[C@@H]1CCN(C)C2(CN(C(=O)c3cc[nH]n3)C2)C1 ZINC000306135282 354172685 /nfs/dbraw/zinc/17/26/85/354172685.db2.gz OMLXCSIRGWUFOR-GFCCVEGCSA-N 0 0 292.383 0.983 40 0 CCABRN CCNc1cc(-c2ccccn2)nc(N[C@H](C)CO)n1 ZINC000329019245 202153973 /nfs/dbraw/zinc/15/39/73/202153973.db2.gz NVIOTCABYUCZOY-SNVBAGLBSA-N 0 0 273.340 0.607 40 0 CCABRN CNC(=O)[C@@H]1COC2(CN(C(=O)CCC(C)C)C2)CN1C ZINC000575405534 359043883 /nfs/dbraw/zinc/04/38/83/359043883.db2.gz TXNGNRHWVZRXPI-LBPRGKRZSA-N 0 0 297.399 0.080 40 0 CCABRN CO[C@H]1CN(c2cnccn2)C[C@@H]1CC(=O)N(C)C ZINC000585277879 359259231 /nfs/dbraw/zinc/25/92/31/359259231.db2.gz YTIYKPAMXCQXHW-QWRGUYRKSA-N 0 0 264.329 0.406 40 0 CCABRN CCS(=O)(=O)N1CCn2c(CCOC)cnc2[C@H]1C ZINC000585098720 359247606 /nfs/dbraw/zinc/24/76/06/359247606.db2.gz XXOVXMLHNUMSSY-SNVBAGLBSA-N 0 0 287.385 0.798 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](CC(=O)N(C)C)C1 ZINC000585095385 359248528 /nfs/dbraw/zinc/24/85/28/359248528.db2.gz UAJODOWZGSWNCC-RTXFEEFZSA-N 0 0 290.367 0.901 40 0 CCABRN O=C(C1CC(O)C1)N1CC[C@@H]2[C@H]1CC(=O)N2CC1CC1 ZINC000585107673 359248978 /nfs/dbraw/zinc/24/89/78/359248978.db2.gz QGRIXRHXPORLTB-FIYWTHMPSA-N 0 0 278.352 0.369 40 0 CCABRN CCO[C@H]1CO[C@@]2(C1)CCCN(C(=O)C1CC(O)C1)C2 ZINC000585103111 359249392 /nfs/dbraw/zinc/24/93/92/359249392.db2.gz QMYXXHWUGGVZEC-UJFKTDLFSA-N 0 0 283.368 0.944 40 0 CCABRN COc1ncnc2c1CCN(C(=O)[C@@H]1[C@@H]3COC[C@@H]31)CC2 ZINC000585110495 359250782 /nfs/dbraw/zinc/25/07/82/359250782.db2.gz LPFQECKNXMMJAD-PTEHBNRSSA-N 0 0 289.335 0.305 40 0 CCABRN CC1(C)C[C@@H]2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC[C@@H]2O1 ZINC000585286323 359260287 /nfs/dbraw/zinc/26/02/87/359260287.db2.gz WIYKKWHXUWHZDG-VWYCJHECSA-N 0 0 284.356 0.595 40 0 CCABRN CC(C)CN(C(=O)c1ccco1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585285544 359260613 /nfs/dbraw/zinc/26/06/13/359260613.db2.gz FDTXHEJPQRLLFN-WZRBSPASSA-N 0 0 283.324 0.498 40 0 CCABRN Cc1ccn(CCC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1 ZINC000257202429 190011020 /nfs/dbraw/zinc/01/10/20/190011020.db2.gz ALTOXNHRSBOKQE-JSGCOSHPSA-N 0 0 279.340 0.334 40 0 CCABRN Nc1cccc([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1 ZINC000257205277 190011377 /nfs/dbraw/zinc/01/13/77/190011377.db2.gz AYIOSGHLCMQHOV-LBPRGKRZSA-N 0 0 259.313 0.960 40 0 CCABRN COCCC(=O)N1CC[C@H](c2nc(CN(C)C)c[nH]2)C1 ZINC000257230244 190016198 /nfs/dbraw/zinc/01/61/98/190016198.db2.gz GBLFQYRPQCPECM-NSHDSACASA-N 0 0 280.372 0.824 40 0 CCABRN O=C(CN1C(=O)CNC1=O)N1CCCC[C@H]1c1cc[nH]n1 ZINC000257232078 190016976 /nfs/dbraw/zinc/01/69/76/190016976.db2.gz GJIJZBDGFIADPJ-JTQLQIEISA-N 0 0 291.311 0.015 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCc2c(C)noc2C)[C@H]1O ZINC000257220820 190014484 /nfs/dbraw/zinc/01/44/84/190014484.db2.gz DMHFBLHOLXSBIJ-YRGRVCCFSA-N 0 0 282.340 0.879 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@H](c2ccnc(=O)[nH]2)C1 ZINC000257255322 190020980 /nfs/dbraw/zinc/02/09/80/190020980.db2.gz KHARUXOBYRLFEI-VIFPVBQESA-N 0 0 286.357 0.168 40 0 CCABRN Cc1nc(NC(=O)[C@@]2(C)CN(C=O)CCO2)sc1C ZINC000257242634 190018539 /nfs/dbraw/zinc/01/85/39/190018539.db2.gz IDKDEGMHALBGIB-GFCCVEGCSA-N 0 0 283.353 0.946 40 0 CCABRN CCCc1cc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)no1 ZINC000257241631 190018659 /nfs/dbraw/zinc/01/86/59/190018659.db2.gz HYVJSANRWAHFOP-NWDGAFQWSA-N 0 0 293.323 0.357 40 0 CCABRN Cc1n[nH]c(C)c1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257247366 190019265 /nfs/dbraw/zinc/01/92/65/190019265.db2.gz IYRGSINKSIQNGA-JSGCOSHPSA-N 0 0 279.340 0.321 40 0 CCABRN Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1 ZINC000257253977 190021027 /nfs/dbraw/zinc/02/10/27/190021027.db2.gz KBBDDBHNGATDNT-MGPQQGTHSA-N 0 0 299.392 0.890 40 0 CCABRN O=C(CCCn1ccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257262976 190021988 /nfs/dbraw/zinc/02/19/88/190021988.db2.gz LNVRRCCJALPASE-ZFWWWQNUSA-N 0 0 293.367 0.806 40 0 CCABRN Cc1nc([C@@H]2COCCN2Cc2cnccn2)cc(=O)[nH]1 ZINC000257262658 190022395 /nfs/dbraw/zinc/02/23/95/190022395.db2.gz LMHDCMMVUKQGHQ-ZDUSSCGKSA-N 0 0 287.323 0.854 40 0 CCABRN COCCN1C(=O)CO[C@H]2CN(CCC(F)(F)F)C[C@@H]21 ZINC000257284815 190026348 /nfs/dbraw/zinc/02/63/48/190026348.db2.gz PELCLQJWGQBKIL-UWVGGRQHSA-N 0 0 296.289 0.497 40 0 CCABRN Cn1cccc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257273815 190024778 /nfs/dbraw/zinc/02/47/78/190024778.db2.gz NIIIQOZYEDRSJY-YUSALJHKSA-N 0 0 252.314 0.419 40 0 CCABRN Cc1nc[nH]c1CN1CCO[C@](C)(C(=O)N(C)C)C1 ZINC000257313674 190031634 /nfs/dbraw/zinc/03/16/34/190031634.db2.gz UTOVBUSTYZQMKU-ZDUSSCGKSA-N 0 0 266.345 0.397 40 0 CCABRN CNc1nccnc1[C@H]1CN(C(=O)c2cc[nH]n2)CCO1 ZINC000257297503 190029652 /nfs/dbraw/zinc/02/96/52/190029652.db2.gz RHNDCBBASQTLPZ-SNVBAGLBSA-N 0 0 288.311 0.455 40 0 CCABRN COCC(=O)N[C@@H]1CN(Cc2ccccc2Cl)C[C@H]1O ZINC000257303841 190030406 /nfs/dbraw/zinc/03/04/06/190030406.db2.gz SIYSECCKJVCXFW-CHWSQXEVSA-N 0 0 298.770 0.648 40 0 CCABRN O=C(CN1CCC[C@H](c2ccncn2)C1)N1CCOCC1 ZINC000257318296 190033111 /nfs/dbraw/zinc/03/31/11/190033111.db2.gz VNGRWROAXTUWBN-ZDUSSCGKSA-N 0 0 290.367 0.515 40 0 CCABRN O=C(c1cncnc1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257329123 190034823 /nfs/dbraw/zinc/03/48/23/190034823.db2.gz XIOVHNZQVOGPHK-ZIAGYGMSSA-N 0 0 285.303 0.741 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)c2ccnnc2)[C@H]1O ZINC000257328244 190034995 /nfs/dbraw/zinc/03/49/95/190034995.db2.gz XEUXBADYKCVZBM-IJLUTSLNSA-N 0 0 265.313 0.477 40 0 CCABRN Cn1cccc1C(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257332467 190035441 /nfs/dbraw/zinc/03/54/41/190035441.db2.gz XXKSJZYSNLQEPS-GFCCVEGCSA-N 0 0 260.297 0.962 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cc2ccc(F)cc2[nH]1 ZINC000257337163 190036431 /nfs/dbraw/zinc/03/64/31/190036431.db2.gz YRSKDDQXFXDZBK-OASPWFOLSA-N 0 0 278.283 0.921 40 0 CCABRN CCN1CCC2(CCN(C(=O)COC)CC2)C1=O ZINC000096046758 285193082 /nfs/dbraw/zinc/19/30/82/285193082.db2.gz XROWZHPMSLBWPZ-UHFFFAOYSA-N 0 0 254.330 0.494 40 0 CCABRN COC[C@@H]1CCS(=O)(=O)C12CN(Cc1ccccn1)C2 ZINC000247814075 285283949 /nfs/dbraw/zinc/28/39/49/285283949.db2.gz ABLIEAGYTVDVMZ-LBPRGKRZSA-N 0 0 296.392 0.717 40 0 CCABRN CCOc1cc([C@@H](N)c2nc(CO)n[nH]2)ccc1OC ZINC000095534485 256745036 /nfs/dbraw/zinc/74/50/36/256745036.db2.gz NJMLTFGATITFFT-GFCCVEGCSA-N 0 0 278.312 0.752 40 0 CCABRN O=C([O-])C[NH+]1CCC2(CCN2c2ncccn2)CC1 ZINC000096239461 256830401 /nfs/dbraw/zinc/83/04/01/256830401.db2.gz HRTUANNRBUJCLW-UHFFFAOYSA-N 0 0 262.313 0.606 40 0 CCABRN O=C([O-])C[N@@H+]1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21 ZINC000096250106 256834779 /nfs/dbraw/zinc/83/47/79/256834779.db2.gz SZOQXYYGRFYPCR-GMXVVIOVSA-N 0 0 293.323 0.419 40 0 CCABRN CCS(=O)(=O)N1C[C@H]2[C@H](CC[C@@]23N=C(C)N(C)C3=O)C1 ZINC000096261418 256838373 /nfs/dbraw/zinc/83/83/73/256838373.db2.gz NMTNSJWWHWIVGM-NTZNESFSSA-N 0 0 299.396 0.307 40 0 CCABRN CCOC(=O)[C@]12CC[C@](C(=O)OCC)(CC1=O)C(=O)C2 ZINC000000162325 388752352 /nfs/dbraw/zinc/75/23/52/388752352.db2.gz ZRMZQKZRZQCGJV-KBPBESRZSA-N 0 0 282.292 0.811 40 0 CCABRN CN1C(=O)N(C)[C@H](O)[C@@](Cl)(Br)C1=O ZINC000001642631 388754290 /nfs/dbraw/zinc/75/42/90/388754290.db2.gz KQQVKJJBCQARKS-CVYQJGLWSA-N 0 0 271.498 0.159 40 0 CCABRN COCCNS(=O)(=O)c1cccc(C(=O)OC)c1 ZINC000024367155 388807591 /nfs/dbraw/zinc/80/75/91/388807591.db2.gz BCDGLKHKULADMV-UHFFFAOYSA-N 0 0 273.310 0.398 40 0 CCABRN CC(C)OC(=O)N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O ZINC000017021719 388790860 /nfs/dbraw/zinc/79/08/60/388790860.db2.gz XQVOJAFDOVVRBG-KZVJFYERSA-N 0 0 253.254 0.694 40 0 CCABRN COc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 ZINC000072210771 388960915 /nfs/dbraw/zinc/96/09/15/388960915.db2.gz JXJQVTJWOOCENY-UHFFFAOYSA-N 0 0 292.744 0.765 40 0 CCABRN CC(C)N1CCN(S(=O)(=O)c2cnccc2NN)CC1 ZINC000071220322 388956323 /nfs/dbraw/zinc/95/63/23/388956323.db2.gz OKRIHJCCGLJFRC-UHFFFAOYSA-N 0 0 299.400 0.082 40 0 CCABRN CC(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1 ZINC000096197067 389049925 /nfs/dbraw/zinc/04/99/25/389049925.db2.gz TZSXTBDUEGMZMX-UHFFFAOYSA-N 0 0 290.367 0.704 40 0 CCABRN CN(C)C(=O)CN1CCn2cc(Cn3cccn3)nc2C1 ZINC000096197352 389049988 /nfs/dbraw/zinc/04/99/88/389049988.db2.gz LCJQJBBOPUMQFP-UHFFFAOYSA-N 0 0 288.355 0.032 40 0 CCABRN COC[C@H]1CN(C(=O)C2CCOCC2)Cc2cnn(C)c21 ZINC000096198235 389050131 /nfs/dbraw/zinc/05/01/31/389050131.db2.gz DIHYJBWDMUVRSR-CYBMUJFWSA-N 0 0 293.367 0.919 40 0 CCABRN O=C(c1ccoc1)N1CCn2cc(Cn3cncn3)nc2C1 ZINC000096197367 389050525 /nfs/dbraw/zinc/05/05/25/389050525.db2.gz RRZJQQLPZAWLJR-UHFFFAOYSA-N 0 0 298.306 0.772 40 0 CCABRN Cc1nnn2c1COC[C@H](CNC(=O)c1cnoc1C)C2 ZINC000096199326 389050671 /nfs/dbraw/zinc/05/06/71/389050671.db2.gz CBOQKYCGADZKNM-SNVBAGLBSA-N 0 0 291.311 0.459 40 0 CCABRN O=C(NCc1cccnc1)N1C[C@@H]2[C@H](O)[C@H](F)C[C@@H]2C1 ZINC000096205736 389053002 /nfs/dbraw/zinc/05/30/02/389053002.db2.gz SUZIRBRIIBOETG-XQHKEYJVSA-N 0 0 279.315 0.942 40 0 CCABRN CNC(=O)C1=NO[C@]2(CCN(c3ncc(C)cn3)C2)C1 ZINC000096225431 389054008 /nfs/dbraw/zinc/05/40/08/389054008.db2.gz VKQTXXCMQVWCLO-CYBMUJFWSA-N 0 0 275.312 0.256 40 0 CCABRN CC(=O)N1CCO[C@@H]2CCN(C(=O)c3cc[nH]n3)CC[C@@H]21 ZINC000096249509 389056689 /nfs/dbraw/zinc/05/66/89/389056689.db2.gz NGTBVCONFQYKHK-QWHCGFSZSA-N 0 0 292.339 0.262 40 0 CCABRN CS(=O)(=O)N1CCCn2cnc(COCC3CC3)c2C1 ZINC000096259969 389058254 /nfs/dbraw/zinc/05/82/54/389058254.db2.gz SKFRLCOWUIZXKM-UHFFFAOYSA-N 0 0 299.396 0.975 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2ccc(F)cc2)OC[C@H](CO)O1 ZINC000096531689 389065299 /nfs/dbraw/zinc/06/52/99/389065299.db2.gz DHTVAKXFTJYRET-NWDGAFQWSA-N 0 0 290.312 0.431 40 0 CCABRN COC(=O)[C@H]1C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C ZINC000096898668 389065940 /nfs/dbraw/zinc/06/59/40/389065940.db2.gz OOGSYZYGXRGUJB-OCAPTIKFSA-N 0 0 273.285 0.710 40 0 CCABRN COc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 ZINC000096058751 389045252 /nfs/dbraw/zinc/04/52/52/389045252.db2.gz PNJIWPGQIZKFMC-UHFFFAOYSA-N 0 0 283.353 0.378 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1([NH3+])C(=O)[O-] ZINC000242718325 389202977 /nfs/dbraw/zinc/20/29/77/389202977.db2.gz XJTYOEJIKVMSHZ-FXPVBKGRSA-N 0 0 289.740 0.633 40 0 CCABRN CCCS(=O)(=O)N1C[C@H](OC)[C@]2(CCCO2)C1 ZINC000257318061 389269836 /nfs/dbraw/zinc/26/98/36/389269836.db2.gz VMIDLAKUGJPPDH-QWRGUYRKSA-N 0 0 263.359 0.606 40 0 CCABRN CC(=O)N1CCCC[C@@H]2[C@H]1CCCN2C(=O)CCC(N)=O ZINC000257318577 389269856 /nfs/dbraw/zinc/26/98/56/389269856.db2.gz VONODEWSKKDCFD-CHWSQXEVSA-N 0 0 295.383 0.644 40 0 CCABRN CN1CCN(C(=O)NC(=O)c2ccc(Cl)cc2)CC1=O ZINC000644149499 390148040 /nfs/dbraw/zinc/14/80/40/390148040.db2.gz WCCFFZMJUNHMFR-UHFFFAOYSA-N 0 0 295.726 0.964 40 0 CCABRN CCOCC(=O)N1C[C@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093280 390357100 /nfs/dbraw/zinc/35/71/00/390357100.db2.gz NEMYPJIDGVFHAP-NSHDSACASA-N 0 0 276.283 0.397 40 0 CCABRN CC(C)N1C[C@H]2NS(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514289223 390466724 /nfs/dbraw/zinc/46/67/24/390466724.db2.gz GGWYKZJUQFVNKH-ZJUUUORDSA-N 0 0 283.353 0.214 40 0 biogenic,in-vitro CCABRN CCN(Cc1ccc(C)cc1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575420079 390839693 /nfs/dbraw/zinc/83/96/93/390839693.db2.gz FJUBMSVJPYFOIP-UONOGXRCSA-N 0 0 283.393 0.975 40 0 CCABRN CO[C@@H]1Cn2cccc2CN(C(=O)c2ccnnc2)C1 ZINC000247822193 285869710 /nfs/dbraw/zinc/86/97/10/285869710.db2.gz DKHOSVCSQVVJJO-CYBMUJFWSA-N 0 0 272.308 0.949 40 0 CCABRN CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000002020029 169768273 /nfs/dbraw/zinc/76/82/73/169768273.db2.gz XBEDAMVJWVPVDS-UHFFFAOYSA-N 0 0 278.312 0.193 40 0 investigational CCABRN O=C1C[C@@H](SC(=S)N2CCOCC2)C(=O)N1 ZINC000002031807 169769477 /nfs/dbraw/zinc/76/94/77/169769477.db2.gz QMZWZXUBTQCLDS-ZCFIWIBFSA-N 0 0 260.340 0.592 40 0 CCABRN O[C@@H]([C@H](O)n1nnc2ccccc21)n1nnc2ccccc21 ZINC000003172703 169864445 /nfs/dbraw/zinc/86/44/45/169864445.db2.gz RIJLAJHVQMRHMN-KBPBESRZSA-N 0 0 296.290 0.858 40 0 CCABRN C[C@H]1CN1C(=O)OCCOCCOC(=O)N1C[C@@H]1C ZINC000004726863 170006423 /nfs/dbraw/zinc/00/64/23/170006423.db2.gz SPMJQNSNCJNFFL-MBFGLIKCSA-N 0 0 272.301 0.684 40 0 CCABRN CCOC(=O)[C@@H]1NC(=O)[C@H](C(=O)OCC)[C@@H]1C(C)C ZINC000005124387 170068236 /nfs/dbraw/zinc/06/82/36/170068236.db2.gz ZBEUZDNADGQUJO-IVZWLZJFSA-N 0 0 271.313 0.499 40 0 CCABRN COCCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 ZINC000005251582 170079954 /nfs/dbraw/zinc/07/99/54/170079954.db2.gz WTYBOACLUHZOMF-UHFFFAOYSA-N 0 0 279.340 0.844 40 0 CCABRN COCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 ZINC000005251563 170080110 /nfs/dbraw/zinc/08/01/10/170080110.db2.gz NSNVSLXLEUBUKO-UHFFFAOYSA-N 0 0 265.313 0.454 40 0 CCABRN COCC[NH2+][C@@H](CC(=O)Nc1cccnc1)C(=O)[O-] ZINC000005258809 170080298 /nfs/dbraw/zinc/08/02/98/170080298.db2.gz JMBCLAIFICOCDC-JTQLQIEISA-N 0 0 267.285 0.099 40 0 CCABRN O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000005260863 170080987 /nfs/dbraw/zinc/08/09/87/170080987.db2.gz IWIANZLCJVYEFX-NWDGAFQWSA-N 0 0 262.309 0.551 40 0 endogenous,in-man CCABRN COC(=O)c1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 ZINC000005372443 170090443 /nfs/dbraw/zinc/09/04/43/170090443.db2.gz RJWBVXDCGGRPGT-FLIBITNWSA-N 0 0 288.328 0.158 40 0 CCABRN CCOC(=O)C(=CNc1c[nH]ccc1=O)C(=O)OCC ZINC000005398490 170094803 /nfs/dbraw/zinc/09/48/03/170094803.db2.gz APRMLHWUKGWQGP-UHFFFAOYSA-N 0 0 280.280 0.797 40 0 CCABRN CCOC(=O)C(=O)CC1=N[C@@H]2CCCC[C@@H]2N(C)C1=O ZINC000005410812 170096132 /nfs/dbraw/zinc/09/61/32/170096132.db2.gz GJZKJHCOBJEFLE-KOLCDFICSA-N 0 0 280.324 0.733 40 0 CCABRN CCCCO[C@H]1NC(=O)NC(=O)[C@]1(F)C(=O)OCC ZINC000005618829 170120521 /nfs/dbraw/zinc/12/05/21/170120521.db2.gz QYIJQWZDUJULHZ-LDYMZIIASA-N 0 0 276.264 0.240 40 0 CCABRN COCCNC(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000005743204 170136244 /nfs/dbraw/zinc/13/62/44/170136244.db2.gz DJYRHMDLWUDNFE-UHFFFAOYSA-N 0 0 290.319 0.825 40 0 CCABRN Cc1cnn(Cc2nc3c4cnnc-4ncn3[nH]2)c1 ZINC000006447354 170201888 /nfs/dbraw/zinc/20/18/88/170201888.db2.gz YEYIWFGLVMQLMA-UHFFFAOYSA-N 0 0 254.257 0.554 40 0 CCABRN O=C(CCCO)NCC[S@@](=O)c1ccccc1 ZINC000006575815 170214766 /nfs/dbraw/zinc/21/47/66/170214766.db2.gz HERNDZZWZYWDSO-KRWDZBQOSA-N 0 0 255.339 0.683 40 0 CCABRN CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O ZINC000007747394 170300421 /nfs/dbraw/zinc/30/04/21/170300421.db2.gz UZHWGLYPINJJJQ-UHFFFAOYSA-N 0 0 250.085 0.638 40 0 CCABRN COc1ccc(NC(=O)C(=O)N[C@@H](C)CCO)cc1 ZINC000009235046 170367960 /nfs/dbraw/zinc/36/79/60/170367960.db2.gz HDUBVMFQGNWBRY-VIFPVBQESA-N 0 0 266.297 0.521 40 0 CCABRN NN1C(=S)N=NC1Cc1ccc2c(c1)OCCO2 ZINC000009286976 170370052 /nfs/dbraw/zinc/37/00/52/170370052.db2.gz ZHEPPZHOLYFORQ-UHFFFAOYSA-N 0 0 264.310 0.643 40 0 CCABRN Cc1ccccc1CS(=O)(=O)N1CCN(C=O)CC1 ZINC000013612287 170569254 /nfs/dbraw/zinc/56/92/54/170569254.db2.gz OJZVBBSDRMVQFH-UHFFFAOYSA-N 0 0 282.365 0.599 40 0 CCABRN CC[C@H](C)[C@@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC ZINC000016024865 170685611 /nfs/dbraw/zinc/68/56/11/170685611.db2.gz DIGPYDQYTVSQJD-CMPLNLGQSA-N 0 0 299.371 0.448 40 0 CCABRN Cn1nnc2cc(NC(=O)Nc3nncs3)ccc21 ZINC000409141292 411809984 /nfs/dbraw/zinc/80/99/84/411809984.db2.gz JGRMQNYGUXEOSW-UHFFFAOYSA-N 0 0 275.297 1.464 40 0 CCABRN CC1=C(C(N)=O)C(c2ccccc2)C(C(N)=O)=C(C)N1 ZINC000019418599 170791656 /nfs/dbraw/zinc/79/16/56/170791656.db2.gz NMRSKFCBBPYJQE-UHFFFAOYSA-N 0 0 271.320 0.892 40 0 CCABRN CC(=O)N1CCN(C)C(=O)[C@H](Cc2ccccn2)C1 ZINC000019700819 170842256 /nfs/dbraw/zinc/84/22/56/170842256.db2.gz RDTYZCCRMAEVAD-GFCCVEGCSA-N 0 0 261.325 0.561 40 0 CCABRN Cc1cc(=O)[n-]c(NC(=[NH2+])NCc2ccccn2)n1 ZINC000020423481 171190332 /nfs/dbraw/zinc/19/03/32/171190332.db2.gz STFPUTRQDLYAQW-UHFFFAOYSA-N 0 0 258.285 0.610 40 0 CCABRN Cc1ccccc1N1C(=O)C[C@H](N2CCOCC2)C1=O ZINC000020808235 171273077 /nfs/dbraw/zinc/27/30/77/171273077.db2.gz QFZBVGPSNQWSEF-ZDUSSCGKSA-N 0 0 274.320 0.959 40 0 CCABRN COC(=O)[C@@H]1CN=C(CNC(=O)OCc2ccccc2)N1 ZINC000021986605 171345783 /nfs/dbraw/zinc/34/57/83/171345783.db2.gz RZTHEMOWHQHWKD-NSHDSACASA-N 0 0 291.307 0.456 40 0 CCABRN CN(C)CC[NH2+][C@@H](CC(=O)Nc1ccccc1)C(=O)[O-] ZINC000022791901 171398850 /nfs/dbraw/zinc/39/88/50/171398850.db2.gz VAOIDPPYSZHLJX-LBPRGKRZSA-N 0 0 279.340 0.620 40 0 CCABRN CCSc1nc2ncc(C(=O)OC)c(N)n2n1 ZINC000038701071 174152757 /nfs/dbraw/zinc/15/27/57/174152757.db2.gz NBYXJIMVKNEDBN-UHFFFAOYSA-N 0 0 253.287 0.605 40 0 CCABRN COc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000040167056 174199058 /nfs/dbraw/zinc/19/90/58/174199058.db2.gz YBNJLXGZIXAUPW-MNOVXSKESA-N 0 0 282.321 0.390 40 0 CCABRN NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c21 ZINC000040399258 174253123 /nfs/dbraw/zinc/25/31/23/174253123.db2.gz BIMJAGVVLIDJOD-MRVPVSSYSA-N 0 0 299.290 0.425 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1C ZINC000042646053 174832269 /nfs/dbraw/zinc/83/22/69/174832269.db2.gz KORDSPFHORMYKS-JTQLQIEISA-N 0 0 268.288 0.960 40 0 CCABRN COC(=O)c1ccc(Sc2nnc(C)n2N)c(N)c1 ZINC000070462374 175943776 /nfs/dbraw/zinc/94/37/76/175943776.db2.gz VDCUKKRAWHBGOH-UHFFFAOYSA-N 0 0 279.325 0.820 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2cccnc2)C[C@@H](O)[C@H]1O)c1ccccn1 ZINC000072321591 176368822 /nfs/dbraw/zinc/36/88/22/176368822.db2.gz DHGCOYLBNLSBPY-NMFUWQPSSA-N 0 0 299.330 0.484 40 0 biogenic,in-vitro CCABRN CN(C)S(=O)(=O)N1CCC(c2cnccn2)CC1 ZINC000072357176 176375918 /nfs/dbraw/zinc/37/59/18/176375918.db2.gz PBGIKBIERHXETH-UHFFFAOYSA-N 0 0 270.358 0.462 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2cc[nH]n2)c1 ZINC000072364527 176379797 /nfs/dbraw/zinc/37/97/97/176379797.db2.gz DOQABQSKCGEOAG-JTQLQIEISA-N 0 0 281.341 0.669 40 0 CCABRN CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2C)c1 ZINC000072366538 176381553 /nfs/dbraw/zinc/38/15/53/176381553.db2.gz NKTJBNZECNFALA-AWEZNQCLSA-N 0 0 275.352 0.881 40 0 CCABRN CCn1c2cc(C)oc2c2cnn(CC(N)=O)c(=O)c21 ZINC000072373654 176385336 /nfs/dbraw/zinc/38/53/36/176385336.db2.gz CKOMIJPGDQXHPK-UHFFFAOYSA-N 0 0 274.280 0.758 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2ccsc2)CCO1 ZINC000072379834 176386828 /nfs/dbraw/zinc/38/68/28/176386828.db2.gz PGVVKIBOLUIQON-NSHDSACASA-N 0 0 254.311 0.465 40 0 CCABRN O=C(CCN1CCOCC1)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000072385898 176390877 /nfs/dbraw/zinc/39/08/77/176390877.db2.gz RCXJCVBIWPRQAH-ZDUSSCGKSA-N 0 0 292.383 0.838 40 0 CCABRN COCC(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000072397411 176394535 /nfs/dbraw/zinc/39/45/35/176394535.db2.gz PEWANMUMGQOOIJ-SMDDNHRTSA-N 0 0 280.299 0.908 40 0 CCABRN COCCC(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072395209 176394568 /nfs/dbraw/zinc/39/45/68/176394568.db2.gz JEBFKCXDLSFOGL-JTQLQIEISA-N 0 0 294.355 0.188 40 0 CCABRN COc1ccccc1NC(=O)N1CCN2C(=O)NC[C@H]2C1 ZINC000077266142 177247224 /nfs/dbraw/zinc/24/72/24/177247224.db2.gz UUEOAAXKVMZFHE-JTQLQIEISA-N 0 0 290.323 0.937 40 0 biogenic,in-vitro CCABRN CO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H](OC)[C@H]1O ZINC000077302641 177250727 /nfs/dbraw/zinc/25/07/27/177250727.db2.gz KCXVHILKGUDBTH-FVUFVHQMSA-N 0 0 296.319 0.848 40 0 in-vitro CCABRN Cc1cnn(-c2ccncc2NC(=O)[C@H]2COCCO2)c1 ZINC000179272622 544751597 /nfs/dbraw/zinc/75/15/97/544751597.db2.gz QGWDDKLOSMUKDB-CYBMUJFWSA-N 0 0 288.307 0.930 40 0 CCABRN CC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] ZINC000004593296 277101514 /nfs/dbraw/zinc/10/15/14/277101514.db2.gz USSDECOBBGWOKB-UHFFFAOYSA-N 0 0 254.192 0.896 40 0 CCABRN CN1CCN([C@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 ZINC000036633856 277111302 /nfs/dbraw/zinc/11/13/02/277111302.db2.gz CRAZTZTYJLLKHL-ZDUSSCGKSA-N 0 0 291.326 0.705 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2[nH]nc3ccccc32)[C@H]1O ZINC000257285862 277295417 /nfs/dbraw/zinc/29/54/17/277295417.db2.gz PJFRNDPDIWZTEW-NQBHXWOUSA-N 0 0 275.308 0.831 40 0 CCABRN COC[C@@H]1CN(C(=O)c2cnccn2)Cc2ncn(C)c21 ZINC000096068605 277579349 /nfs/dbraw/zinc/57/93/49/277579349.db2.gz HCFZSIHSHXDAJE-JTQLQIEISA-N 0 0 287.323 0.596 40 0 CCABRN CC[C@H](C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000005424489 280804309 /nfs/dbraw/zinc/80/43/09/280804309.db2.gz UXKCIZQCJSQAQS-ZETCQYMHSA-N 0 0 250.302 0.484 40 0 CCABRN CN1CC[C@H](NC(=O)N[C@@H]2c3ccccc3C[C@H]2O)C1=O ZINC000247421464 290208189 /nfs/dbraw/zinc/20/81/89/290208189.db2.gz UWHMMYRXFSADEK-YNEHKIRRSA-N 0 0 289.335 0.175 40 0 CCABRN COc1cc2c(cc1[C@@H]1CC(=O)N=C3N=CNN31)OCO2 ZINC000409379064 295043146 /nfs/dbraw/zinc/04/31/46/295043146.db2.gz UZDJIXUPEBTMFB-QMMMGPOBSA-N 0 0 288.263 0.600 40 0 CCABRN NC(=O)c1cc(N)c(N2CCOCC2)c(Cl)c1 ZINC000070462621 295172006 /nfs/dbraw/zinc/17/20/06/295172006.db2.gz IJOACYNJPTZAQA-UHFFFAOYSA-N 0 0 255.705 0.858 40 0 CCABRN Cc1cc(C)n(CC(=O)N2CCC[C@]2(C)C(=O)N(C)C)n1 ZINC000019746762 301237053 /nfs/dbraw/zinc/23/70/53/301237053.db2.gz GSWPQBKQYMPZSV-OAHLLOKOSA-N 0 0 292.383 0.969 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1ccnnc1 ZINC000257201538 302330068 /nfs/dbraw/zinc/33/00/68/302330068.db2.gz AHZXKKIKUWWHNN-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN CCN(CC)C(=O)Cn1nc(-c2ccco2)cc(N)c1=O ZINC000072398191 327110324 /nfs/dbraw/zinc/11/03/24/327110324.db2.gz CZDDIMFDQRAYEJ-UHFFFAOYSA-N 0 0 290.323 0.954 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)N[C@H]1CCCC[C@H]1C ZINC000243438442 334166172 /nfs/dbraw/zinc/16/61/72/334166172.db2.gz NAJDWYFZDSEEPV-MXWKQRLJSA-N 0 0 256.346 0.568 40 0 CCABRN Cc1cc(NC(=S)NC[C@@H]2CCS(=O)(=O)C2)no1 ZINC000575425291 545102316 /nfs/dbraw/zinc/10/23/16/545102316.db2.gz SSBVORKVOFURJY-QMMMGPOBSA-N 0 0 289.382 0.704 40 0 CCABRN CCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O ZINC000409124976 528085268 /nfs/dbraw/zinc/08/52/68/528085268.db2.gz CUUAHHYSPXBYBS-UHFFFAOYSA-N 0 0 274.317 0.728 40 0 CCABRN Cc1nc(N2CCCC2)cc(N(C)CC(=O)[O-])[nH+]1 ZINC000217508958 567172288 /nfs/dbraw/zinc/17/22/88/567172288.db2.gz RHNCHJZTOQQMFZ-UHFFFAOYSA-N 0 0 250.302 0.906 40 0 CCABRN Nc1ccc(N2CCCC2=O)cc1S(N)(=O)=O ZINC000199747765 581110621 /nfs/dbraw/zinc/11/06/21/581110621.db2.gz WXVXERUUSVBYEC-UHFFFAOYSA-N 0 0 255.299 0.043 40 0 CCABRN N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000096464758 230378294 /nfs/dbraw/zinc/37/82/94/230378294.db2.gz JVEUTCWLEJSEDI-NEPJUHHUSA-N 0 0 280.324 0.639 40 0 CCABRN CS(=O)(=O)NC[C@@H]1OCCc2cn(CC3CC3)nc21 ZINC000096044383 185071081 /nfs/dbraw/zinc/07/10/81/185071081.db2.gz GRBKBDMPHLNVNB-NSHDSACASA-N 0 0 285.369 0.456 40 0 CCABRN CCS(=O)(=O)N1CCC[C@]2(CCC(=O)N2)CC1 ZINC000096047483 185072445 /nfs/dbraw/zinc/07/24/45/185072445.db2.gz BIANGOHAMOISMQ-NSHDSACASA-N 0 0 260.359 0.471 40 0 CCABRN COCC(=O)N1CCC2(CCN(CC3CC3)C2=O)CC1 ZINC000096046887 185072984 /nfs/dbraw/zinc/07/29/84/185072984.db2.gz WWGVVLOTXPQLAH-UHFFFAOYSA-N 0 0 280.368 0.884 40 0 CCABRN CCS(=O)(=O)N1C[C@H]2CN(c3ccccc3)C(=O)[C@@H]2C1 ZINC000096053639 185074856 /nfs/dbraw/zinc/07/48/56/185074856.db2.gz CKSRAUMVTQDPRG-WCQYABFASA-N 0 0 294.376 0.931 40 0 CCABRN COCC(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096054023 185075765 /nfs/dbraw/zinc/07/57/65/185075765.db2.gz KKOWFLFZICOWBV-GHMZBOCLSA-N 0 0 262.313 0.018 40 0 CCABRN CN(C)C(=O)N1CC[C@@H](O)[C@@H]1Cc1cnn(C)c1 ZINC000096061630 185083217 /nfs/dbraw/zinc/08/32/17/185083217.db2.gz XDSOBTUFXJYEBC-WDEREUQCSA-N 0 0 252.318 0.079 40 0 CCABRN CN(C)Cc1cn2c(n1)CN(C(=O)[C@@H]1CCCO1)CC2 ZINC000096067953 185085098 /nfs/dbraw/zinc/08/50/98/185085098.db2.gz BRNLVTAKZWQABA-LBPRGKRZSA-N 0 0 278.356 0.466 40 0 CCABRN C[C@H]1CN(C(=O)c2cccnc2)C[C@@]12CCNC2=O ZINC000096070273 185085324 /nfs/dbraw/zinc/08/53/24/185085324.db2.gz ZCJAIFKVAZDDEY-HZMBPMFUSA-N 0 0 259.309 0.680 40 0 CCABRN COCC(=O)N1CCc2ccc(=O)n(CC3CC3)c2CC1 ZINC000096067773 185085517 /nfs/dbraw/zinc/08/55/17/185085517.db2.gz XHYDOHOPNUWDAT-UHFFFAOYSA-N 0 0 290.363 0.832 40 0 CCABRN C[C@H]1C[C@H]1C(=O)N1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000096070872 185086982 /nfs/dbraw/zinc/08/69/82/185086982.db2.gz YFCQZUITHJFBGD-VHSXEESVSA-N 0 0 272.370 0.136 40 0 CCABRN O=C(CO)N1CCC[C@@]2(C[C@H](Nc3cccnc3)CO2)C1 ZINC000096073863 185088846 /nfs/dbraw/zinc/08/88/46/185088846.db2.gz NMQGIJUYNGKKJX-DZGCQCFKSA-N 0 0 291.351 0.636 40 0 CCABRN O=C(c1ccsc1)N1CC[C@@H]2[C@@H]1CC(=O)N2CCO ZINC000096081274 185090901 /nfs/dbraw/zinc/09/09/01/185090901.db2.gz BRGLLXSWXMKJHO-MNOVXSKESA-N 0 0 280.349 0.556 40 0 CCABRN Cn1nc(CNc2ncccn2)c2c1CN(CCO)CC2 ZINC000096084255 185092350 /nfs/dbraw/zinc/09/23/50/185092350.db2.gz DTKIOTQNWGXTPT-UHFFFAOYSA-N 0 0 288.355 0.173 40 0 CCABRN CCCCC[C@H](CC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000113599128 349816351 /nfs/dbraw/zinc/81/63/51/349816351.db2.gz UZTJHMFXKSHSMS-GMDXDWKASA-N 0 0 292.372 0.162 40 0 biogenic,in-vitro CCABRN COc1ccccc1N(CCCC(N)=O)S(C)(=O)=O ZINC000113967849 349819975 /nfs/dbraw/zinc/81/99/75/349819975.db2.gz FQVLFIMTCJDJMS-UHFFFAOYSA-N 0 0 286.353 0.727 40 0 CCABRN Cc1cc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c(C)o1 ZINC000085469176 179074774 /nfs/dbraw/zinc/07/47/74/179074774.db2.gz MTTPNMFDEXGIAX-CKYFFXLPSA-N 0 0 253.298 0.758 40 0 CCABRN CCOC(=O)c1cc(-c2nonc2N2CCOCC2)no1 ZINC000000034645 347936715 /nfs/dbraw/zinc/93/67/15/347936715.db2.gz MEJWTBSIPGBWST-UHFFFAOYSA-N 0 0 294.267 0.738 40 0 CCABRN CCOC(=O)[C@@H](Cc1cc(N)c(O)c(N)c1)NC(C)=O ZINC000001570214 347957227 /nfs/dbraw/zinc/95/72/27/347957227.db2.gz FLIPZPZKDLZOPA-LLVKDONJSA-N 0 0 281.312 0.167 40 0 CCABRN CCOC(=O)[C@H]1CC(OC)(OC)CN1C(=O)OCC ZINC000001721181 347961474 /nfs/dbraw/zinc/96/14/74/347961474.db2.gz SJNOEOPOGSXOBN-SECBINFHSA-N 0 0 275.301 0.769 40 0 CCABRN CCOC(=O)CCN1C(=O)CC[C@H]1C(=O)OCC ZINC000002042296 347964564 /nfs/dbraw/zinc/96/45/64/347964564.db2.gz SBJNNCMXQJHUPR-VIFPVBQESA-N 0 0 257.286 0.494 40 0 CCABRN CC[C@H](CO)NC(=O)c1ccc(C(=O)OC)cc1 ZINC000000301729 347943972 /nfs/dbraw/zinc/94/39/72/347943972.db2.gz NUWCDQFMVCJDDU-LLVKDONJSA-N 0 0 251.282 0.974 40 0 CCABRN CCCC(=O)NC(=S)Nc1nnn(CCC)n1 ZINC000000568954 347950551 /nfs/dbraw/zinc/95/05/51/347950551.db2.gz BCDIUYNJNDLOSR-UHFFFAOYSA-N 0 0 256.335 0.696 40 0 CCABRN CCCn1nnc(NC(=S)NC(=O)c2ccco2)n1 ZINC000000568947 347950687 /nfs/dbraw/zinc/95/06/87/347950687.db2.gz VRYJLCJUIYASJL-UHFFFAOYSA-N 0 0 280.313 0.803 40 0 CCABRN CS(=O)(=O)N(CC(=O)NCCCO)C1CCCCC1 ZINC000006584569 348005573 /nfs/dbraw/zinc/00/55/73/348005573.db2.gz VVGDSKHUVCPBNT-UHFFFAOYSA-N 0 0 292.401 0.079 40 0 CCABRN COCCCNC(=O)C(=O)NCCC1CCCC1 ZINC000008103452 348010694 /nfs/dbraw/zinc/01/06/94/348010694.db2.gz SVEIILKVOQJLSC-UHFFFAOYSA-N 0 0 256.346 0.836 40 0 CCABRN Cc1n[nH]c(=O)c2c1[C@H](c1ccc(O)cc1)n1nnnc1N2 ZINC000010298592 348014961 /nfs/dbraw/zinc/01/49/61/348014961.db2.gz OYICUCJOKIRAIM-NSHDSACASA-N 0 0 297.278 0.877 40 0 CCABRN CCOC(=O)N1CCN(C(=O)c2cccnc2)CC1 ZINC000003100495 347977993 /nfs/dbraw/zinc/97/79/93/347977993.db2.gz ZTXPOEBHKPLMAJ-UHFFFAOYSA-N 0 0 263.297 0.996 40 0 CCABRN COc1ccc(OC)c(/C=c2\sc3nncn3c2=O)c1 ZINC000013547543 348027405 /nfs/dbraw/zinc/02/74/05/348027405.db2.gz QCCZWTGQFWVRJD-WDZFZDKYSA-N 0 0 289.316 0.716 40 0 CCABRN COc1ccc(C(=O)N[C@H]2CCCNC2=O)s1 ZINC000019561997 348064497 /nfs/dbraw/zinc/06/44/97/348064497.db2.gz DDDOIZONOXVQKF-ZETCQYMHSA-N 0 0 254.311 0.765 40 0 CCABRN CC(=O)NCC(=O)N[C@@H](C)Cn1nnc2ccccc21 ZINC000019574282 348065874 /nfs/dbraw/zinc/06/58/74/348065874.db2.gz HOKQUKMESZAIBI-VIFPVBQESA-N 0 0 275.312 0.072 40 0 CCABRN CC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)NC(C)C)C1 ZINC000019701453 348067230 /nfs/dbraw/zinc/06/72/30/348067230.db2.gz GLRMEOSSXYGSJN-NSHDSACASA-N 0 0 264.329 0.390 40 0 CCABRN COCCNC(=O)c1cnc(-c2ccccc2)[nH]c1=O ZINC000019937183 348073939 /nfs/dbraw/zinc/07/39/39/348073939.db2.gz MIEOHPQXHUCXHT-UHFFFAOYSA-N 0 0 273.292 0.813 40 0 CCABRN CCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O ZINC000014686086 348036457 /nfs/dbraw/zinc/03/64/57/348036457.db2.gz MKFOCLXLRFQETN-RYPBNFRJSA-N 0 0 270.416 0.282 40 0 CCABRN Nc1nc2nc[nH]c2c(SCc2cc(=O)c(O)co2)n1 ZINC000016951391 348051216 /nfs/dbraw/zinc/05/12/16/348051216.db2.gz AGMCNAKQKQMSOB-UHFFFAOYSA-N 0 0 291.292 0.886 40 0 CCABRN O=C([O-])c1cccc(CN2CC[NH+](CCO)CC2)c1 ZINC000019201149 348058058 /nfs/dbraw/zinc/05/80/58/348058058.db2.gz VRLYFZXGDZTRKP-UHFFFAOYSA-N 0 0 264.325 0.495 40 0 CCABRN O=C(Cn1cncn1)Nc1ccc2c(c1)OCC(=O)N2 ZINC000019346194 348059781 /nfs/dbraw/zinc/05/97/81/348059781.db2.gz OYBVFAXEHYPEMZ-UHFFFAOYSA-N 0 0 273.252 0.248 40 0 CCABRN C[C@@H]1CCc2c(sc3nc(=O)c(=O)n(N)c(N)c23)C1 ZINC000026895441 348095918 /nfs/dbraw/zinc/09/59/18/348095918.db2.gz LBCYIPKVCLNMRN-RXMQYKEDSA-N 0 0 278.337 0.069 40 0 CCABRN CCO/C(C=C(C(=O)OC)C(=O)OC)=C\N(C)C ZINC000033707366 348147557 /nfs/dbraw/zinc/14/75/57/348147557.db2.gz KYJAOTPWBHVQJP-HJWRWDBZSA-N 0 0 257.286 0.698 40 0 CCABRN O=C([C@@H]1COc2ccccc2O1)N1CCC[C@H](O)C1 ZINC000035106576 348156536 /nfs/dbraw/zinc/15/65/36/348156536.db2.gz XWAYGGBYURUVNR-GWCFXTLKSA-N 0 0 263.293 0.810 40 0 CCABRN COc1cccc([C@@H]2CC(=O)N=C3NC=NN32)c1OC ZINC000038199600 348226816 /nfs/dbraw/zinc/22/68/16/348226816.db2.gz IOKAGMOCPBQXQJ-VIFPVBQESA-N 0 0 274.280 0.880 40 0 CCABRN Cn1c2cccc(Cl)c2c2[nH]c(=O)n(N)c(=O)c21 ZINC000408712443 282599420 /nfs/dbraw/zinc/59/94/20/282599420.db2.gz FOUCJEXZOLIPKN-UHFFFAOYSA-N 0 0 264.672 0.961 40 0 CCABRN CCc1nc(NC(=O)CN2C(=O)CNC2=O)sc1C ZINC000065796295 348727025 /nfs/dbraw/zinc/72/70/25/348727025.db2.gz QVBHOBKAVUYWIP-UHFFFAOYSA-N 0 0 282.325 0.504 40 0 CCABRN O=S1(=O)C[C@@H]2N[C@@H](C(Cl)(Cl)Cl)O[C@H]2C1 ZINC000064870399 348705011 /nfs/dbraw/zinc/70/50/11/348705011.db2.gz TWKZIEQBCVJTGH-VAYJURFESA-N 0 0 280.560 0.468 40 0 CCABRN CCOc1ccc(N2C[C@H](C(N)=O)CC2=O)c(N)c1 ZINC000070461195 348891258 /nfs/dbraw/zinc/89/12/58/348891258.db2.gz VVRLXBQEHLDLQK-MRVPVSSYSA-N 0 0 263.297 0.506 40 0 CCABRN Cn1cnc2cc(C(=O)N3CCN(C)CC3)ccc21 ZINC000074705426 348999571 /nfs/dbraw/zinc/99/95/71/348999571.db2.gz UFUVZSUXIQFILD-UHFFFAOYSA-N 0 0 258.325 0.961 40 0 CCABRN O=C(Cc1noc2ccccc21)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162221 349025685 /nfs/dbraw/zinc/02/56/85/349025685.db2.gz TVWDBUSPRDOEFM-LDYMZIIASA-N 0 0 272.260 0.897 40 0 CCABRN O=C(Nc1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162516 349025689 /nfs/dbraw/zinc/02/56/89/349025689.db2.gz YZBXTGHNJZXFMK-RKDXNWHRSA-N 0 0 276.248 0.947 40 0 CCABRN CN([C@H]1CCCN(c2ccccn2)C1)S(C)(=O)=O ZINC000078401359 349137061 /nfs/dbraw/zinc/13/70/61/349137061.db2.gz DLZOCEGZVNRNJB-NSHDSACASA-N 0 0 269.370 0.942 40 0 CCABRN CO[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC1=O ZINC000255188027 352541876 /nfs/dbraw/zinc/54/18/76/352541876.db2.gz IISHSLYEFMDEEH-LBPRGKRZSA-N 0 0 269.322 0.583 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)c1ccncn1)C2 ZINC000108526747 186220515 /nfs/dbraw/zinc/22/05/15/186220515.db2.gz CWMZJOVHEZVXEZ-XHDPSFHLSA-N 0 0 288.351 0.855 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2occc2C)[C@@H]2CCO[C@@H]21 ZINC000108525696 186220540 /nfs/dbraw/zinc/22/05/40/186220540.db2.gz RJODVCCMCXJHEF-HOSYDEDBSA-N 0 0 278.308 0.564 40 0 CCABRN CN1CC[C@H](NC(=O)N[C@H]2c3ccccc3C[C@H]2O)C1=O ZINC000163836609 350773864 /nfs/dbraw/zinc/77/38/64/350773864.db2.gz UWHMMYRXFSADEK-XQQFMLRXSA-N 0 0 289.335 0.175 40 0 CCABRN Cc1ccc(C(=O)COC(=O)[C@@H]2CCC(=O)N2)cc1 ZINC000197760555 351920915 /nfs/dbraw/zinc/92/09/15/351920915.db2.gz AAXGSOQNRRFKAO-NSHDSACASA-N 0 0 261.277 1.000 40 0 CCABRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1SC ZINC000217360791 351946881 /nfs/dbraw/zinc/94/68/81/351946881.db2.gz WSOXUCRZIWSQLU-NKWVEPMBSA-N 0 0 253.345 0.261 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218027986 351953618 /nfs/dbraw/zinc/95/36/18/351953618.db2.gz AGHDKOQXGORWCF-SCVCMEIPSA-N 0 0 269.322 0.369 40 0 CCABRN CN1CCN(c2ncc(NC(=O)[C@@H]3CCCO3)cn2)CC1 ZINC000224253555 351997021 /nfs/dbraw/zinc/99/70/21/351997021.db2.gz HQBJQCPVHFTHFV-LBPRGKRZSA-N 0 0 291.355 0.346 40 0 CCABRN CCS(=O)(=O)Nc1cnc(N2CCCC2)nc1 ZINC000224272743 351997673 /nfs/dbraw/zinc/99/76/73/351997673.db2.gz SXGQVDIJVBQOOS-UHFFFAOYSA-N 0 0 256.331 0.838 40 0 CCABRN C[C@@H]1[C@H]([NH3+])C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778449 352013734 /nfs/dbraw/zinc/01/37/34/352013734.db2.gz JOLUGHJPRCCJCV-MIMYLULJSA-N 0 0 250.302 0.125 40 0 CCABRN CC1(C)OC[C@H]([C@@H]2O[C@H](O)[C@@H]3OC(C)(C)O[C@H]32)O1 ZINC000245204954 352316448 /nfs/dbraw/zinc/31/64/48/352316448.db2.gz JWWCLCNPTZHVLF-KBDSZGMXSA-N 0 0 260.286 0.375 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2ccoc2)Cc2ccnn21 ZINC000247972521 352428318 /nfs/dbraw/zinc/42/83/18/352428318.db2.gz VAMOHTVXGPRPBJ-LBPRGKRZSA-N 0 0 260.297 0.779 40 0 CCABRN CN(C)c1nccnc1[C@H]1CN(c2cnccn2)CCO1 ZINC000257227136 352551746 /nfs/dbraw/zinc/55/17/46/352551746.db2.gz FNWIYMDYJPIKCB-LLVKDONJSA-N 0 0 286.339 0.911 40 0 CCABRN Cn1ccc(CN2CCCC[C@H]2C(=O)N2CCOCC2)n1 ZINC000270787514 352985655 /nfs/dbraw/zinc/98/56/55/352985655.db2.gz LFWVXMHSJXQAJF-AWEZNQCLSA-N 0 0 292.383 0.633 40 0 CCABRN CC(C)NC(=O)[C@H]1Cn2ncnc2CN(CC2CC2)C1 ZINC000306136534 354173120 /nfs/dbraw/zinc/17/31/20/354173120.db2.gz PWCMNCFGGYHXOP-GFCCVEGCSA-N 0 0 277.372 0.645 40 0 CCABRN CCn1nncc1CN1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000530197414 358376878 /nfs/dbraw/zinc/37/68/78/358376878.db2.gz NNKYSPRRJQCUJF-ZDUSSCGKSA-N 0 0 299.334 0.961 40 0 CCABRN CC(C)C(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 ZINC000575402532 359042757 /nfs/dbraw/zinc/04/27/57/359042757.db2.gz BPTRLNXAQBUQNS-GFCCVEGCSA-N 0 0 276.340 0.701 40 0 CCABRN COCc1nnc2n1CCN(Cc1cc(C)n[nH]1)[C@@H](C)C2 ZINC000585096848 359247950 /nfs/dbraw/zinc/24/79/50/359247950.db2.gz BQCDGNWJEGMIIG-NSHDSACASA-N 0 0 290.371 0.903 40 0 CCABRN CCOC[C@H]1CCn2nccc2CN1CC(=O)N(C)C ZINC000585097384 359248308 /nfs/dbraw/zinc/24/83/08/359248308.db2.gz KOBZLZQTSSCJCN-CYBMUJFWSA-N 0 0 280.372 0.582 40 0 CCABRN Cc1cc(C(=O)N2Cc3ccnn3CC[C@H]2CO)on1 ZINC000585097467 359248346 /nfs/dbraw/zinc/24/83/46/359248346.db2.gz LZAICCMNGMOZMV-NSHDSACASA-N 0 0 276.296 0.587 40 0 CCABRN CC(=O)N1CCC[C@@]1(CO)CC(=O)NCc1ccccn1 ZINC000585281131 359259504 /nfs/dbraw/zinc/25/95/04/359259504.db2.gz TYTLQTYQEOKPRM-HNNXBMFYSA-N 0 0 291.351 0.461 40 0 CCABRN CNC(=O)C[C@@H]1CN(Cc2ccccn2)Cc2ccnn21 ZINC000585113087 359250365 /nfs/dbraw/zinc/25/03/65/359250365.db2.gz ZHBVDQFJPRUICT-CQSZACIVSA-N 0 0 285.351 0.971 40 0 CCABRN CCS(=O)(=O)N1CCOC[C@H]1c1nc(C)c[nH]1 ZINC000585181455 359255311 /nfs/dbraw/zinc/25/53/11/359255311.db2.gz JPMBVLZWTIJYHV-VIFPVBQESA-N 0 0 259.331 0.441 40 0 CCABRN CNC(=O)C[C@H]1CN(c2ncccn2)C[C@@H]1OC ZINC000585275340 359256640 /nfs/dbraw/zinc/25/66/40/359256640.db2.gz CQNHDPSSZMBUQQ-UWVGGRQHSA-N 0 0 250.302 0.064 40 0 CCABRN CO[C@@H]1COC[C@@H](CNC(=O)c2ccc(C)nc2)[C@@H]1O ZINC000585286560 359260701 /nfs/dbraw/zinc/26/07/01/359260701.db2.gz LGQZQTOPUAEQGQ-UPJWGTAASA-N 0 0 280.324 0.142 40 0 CCABRN O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)C1CCC(F)(F)CC1 ZINC000585286381 359260870 /nfs/dbraw/zinc/26/08/70/359260870.db2.gz XCWOBUQYFBDPNT-BBBLOLIVSA-N 0 0 279.283 0.049 40 0 CCABRN Cn1cnc(C(=O)N2CCC3(COC(=O)C3)CC2)c1 ZINC000585294038 359263435 /nfs/dbraw/zinc/26/34/35/359263435.db2.gz IOVKYLPEQITLQK-UHFFFAOYSA-N 0 0 263.297 0.589 40 0 CCABRN O=C(C=Cc1c[nH]cn1)N1CC[C@]2(CCCO2)[C@H](O)C1 ZINC000585291257 359263607 /nfs/dbraw/zinc/26/36/07/359263607.db2.gz NYDHDIIXNIJCCK-SDEBIZQBSA-N 0 0 277.324 0.565 40 0 CCABRN CC(C)(CNC(=O)Nc1ccon1)N1CCOCC1 ZINC000180495209 189258600 /nfs/dbraw/zinc/25/86/00/189258600.db2.gz SXJWUUCCHGPRKP-UHFFFAOYSA-N 0 0 268.317 0.907 40 0 CCABRN CNc1nc(N2CCN(C)CC2)nc2c1C(=O)CCC2 ZINC000010157623 283699995 /nfs/dbraw/zinc/69/99/95/283699995.db2.gz QJZCOZNVUUDRMT-UHFFFAOYSA-N 0 0 275.356 0.789 40 0 CCABRN CC(C)OC(=O)[C@@H]1CC(c2cnc(N(C)C)nc2)=NO1 ZINC000226080007 189769191 /nfs/dbraw/zinc/76/91/91/189769191.db2.gz YWJKWZSFGXWTQT-NSHDSACASA-N 0 0 278.312 0.987 40 0 CCABRN CCOC[C@@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21 ZINC000253384707 189987045 /nfs/dbraw/zinc/98/70/45/189987045.db2.gz PVPYXBGIPCHQHB-AWEZNQCLSA-N 0 0 292.383 0.899 40 0 CCABRN CN(C)C(=O)CN1CCOC[C@H](Cc2cccnc2)C1 ZINC000257200420 190010472 /nfs/dbraw/zinc/01/04/72/190010472.db2.gz ADGFXQIXOAMVQT-CQSZACIVSA-N 0 0 277.368 0.661 40 0 CCABRN CNC(=O)[C@H]1CN(C)CCN1C(=O)c1ccccc1OC ZINC000257214753 190013510 /nfs/dbraw/zinc/01/35/10/190013510.db2.gz CNHUGWURQZZRJS-GFCCVEGCSA-N 0 0 291.351 0.197 40 0 CCABRN CC(C)C(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O ZINC000257217700 190013719 /nfs/dbraw/zinc/01/37/19/190013719.db2.gz DAFJMYLOXCJUBU-MQYQWHSLSA-N 0 0 279.336 0.700 40 0 CCABRN CCS(=O)(=O)N1C[C@@H]2[C@H](Nc3cnccn3)CC[C@@H]2C1 ZINC000257217373 190013724 /nfs/dbraw/zinc/01/37/24/190013724.db2.gz CYRUKNWDFGIEKR-GRYCIOLGSA-N 0 0 296.396 0.949 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)Cc2nonc2C)[C@H]1O ZINC000257230817 190016380 /nfs/dbraw/zinc/01/63/80/190016380.db2.gz GEBLBKZYLUHWEL-IRUJWGPZSA-N 0 0 283.328 0.355 40 0 CCABRN CS(=O)(=O)N1CC[C@H](O)[C@@H](Oc2cccnc2)CC1 ZINC000257234562 190017077 /nfs/dbraw/zinc/01/70/77/190017077.db2.gz GUDHUJFPMGCZJW-RYUDHWBXSA-N 0 0 286.353 0.245 40 0 CCABRN CC(C)n1nccc1CN1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000257253666 190020895 /nfs/dbraw/zinc/02/08/95/190020895.db2.gz JZUHWDUMBWPLBX-STQMWFEESA-N 0 0 278.356 0.553 40 0 CCABRN O=C(Cn1cccn1)N1CCO[C@@H](c2ccncc2)C1 ZINC000257244300 190019409 /nfs/dbraw/zinc/01/94/09/190019409.db2.gz IKSMFKNCRPVDSP-CYBMUJFWSA-N 0 0 272.308 0.878 40 0 CCABRN CCc1cc(CNC(=O)[C@@]2(C)CN(C(C)=O)CCO2)on1 ZINC000257265971 190023120 /nfs/dbraw/zinc/02/31/20/190023120.db2.gz MBBUCSLFWILEBI-CQSZACIVSA-N 0 0 295.339 0.491 40 0 CCABRN Cc1nc([C@H]2COCCN2Cc2nccn2C)cc(=O)[nH]1 ZINC000257262655 190022016 /nfs/dbraw/zinc/02/20/16/190022016.db2.gz LMGRUOOCKACQMY-GFCCVEGCSA-N 0 0 289.339 0.798 40 0 CCABRN Cc1nc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)co1 ZINC000257261963 190022195 /nfs/dbraw/zinc/02/21/95/190022195.db2.gz LJLUJVGKILEMCR-AAEUAGOBSA-N 0 0 266.297 0.739 40 0 CCABRN Cc1cn(C)c([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 ZINC000257281190 190026283 /nfs/dbraw/zinc/02/62/83/190026283.db2.gz OOBHEMKHUJPCNT-LBPRGKRZSA-N 0 0 287.323 0.732 40 0 CCABRN CC(=O)N1CCO[C@@](C)(C(=O)NCCc2ccccn2)C1 ZINC000257283141 190026388 /nfs/dbraw/zinc/02/63/88/190026388.db2.gz OWWQRMJSODZPES-OAHLLOKOSA-N 0 0 291.351 0.378 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2cccnn2)[C@H]1O ZINC000257285919 190027078 /nfs/dbraw/zinc/02/70/78/190027078.db2.gz PJLBSGZXFFONQW-FBIMIBRVSA-N 0 0 251.286 0.135 40 0 CCABRN O=C1CO[C@@H]2CCN(Cc3cncs3)C[C@@H]2N1 ZINC000257273516 190024467 /nfs/dbraw/zinc/02/44/67/190024467.db2.gz NGXAKXKBHBTIHN-VHSXEESVSA-N 0 0 253.327 0.232 40 0 CCABRN O=C(Cn1cc(Cl)cn1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257289407 190027831 /nfs/dbraw/zinc/02/78/31/190027831.db2.gz PYMCSMKATMIDBA-NSHDSACASA-N 0 0 295.730 0.860 40 0 CCABRN CN(C)C(=O)[C@@H]1CN(C)CCN1C(=O)c1ccc(F)cc1 ZINC000257299719 190029063 /nfs/dbraw/zinc/02/90/63/190029063.db2.gz RRFKOZOSXWWUGR-ZDUSSCGKSA-N 0 0 293.342 0.670 40 0 CCABRN Nc1nccnc1[C@@H]1CN(C(=O)c2cnccn2)CCO1 ZINC000257297945 190029633 /nfs/dbraw/zinc/02/96/33/190029633.db2.gz RJLLOKIOYSSVIL-JTQLQIEISA-N 0 0 286.295 0.063 40 0 CCABRN Cn1cccc1C(=O)N1CCO[C@@H](c2nccnc2N)C1 ZINC000257307504 190030933 /nfs/dbraw/zinc/03/09/33/190030933.db2.gz SYXUNWNPRCLISR-LLVKDONJSA-N 0 0 287.323 0.611 40 0 CCABRN Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)N3CCCC3)C2)n1 ZINC000257306019 190031284 /nfs/dbraw/zinc/03/12/84/190031284.db2.gz SSNGXFKVYZBCSB-LLVKDONJSA-N 0 0 284.385 0.848 40 0 CCABRN Cc1ncsc1C(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257314221 190032150 /nfs/dbraw/zinc/03/21/50/190032150.db2.gz UVWVHXPWYDPSSY-VHSXEESVSA-N 0 0 295.364 0.523 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2cccc(F)c2)CCN1C(C)=O ZINC000257320037 190033138 /nfs/dbraw/zinc/03/31/38/190033138.db2.gz VVBKERVVAWHTHX-CQSZACIVSA-N 0 0 293.342 0.604 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2ccc(C)[nH]c2=O)CCO1 ZINC000257321549 190033625 /nfs/dbraw/zinc/03/36/25/190033625.db2.gz WCDCPVVEOFFQAB-AWEZNQCLSA-N 0 0 293.323 0.073 40 0 CCABRN Cc1nccc([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1 ZINC000257321490 190033884 /nfs/dbraw/zinc/03/38/84/190033884.db2.gz WBXDXLNRPQGOEO-CQSZACIVSA-N 0 0 290.367 0.781 40 0 CCABRN CCCS(=O)(=O)N1CCO[C@H](c2nc(C)cn2C)C1 ZINC000257326603 190034882 /nfs/dbraw/zinc/03/48/82/190034882.db2.gz WXVTWXTWPLYXIA-NSHDSACASA-N 0 0 287.385 0.842 40 0 CCABRN O=C1CC(=O)N2c3nc4ccccc4nc3S[C@@H]2N1 ZINC000227149753 296314165 /nfs/dbraw/zinc/31/41/65/296314165.db2.gz KDGLMCRAWBUVQY-GFCCVEGCSA-N 0 0 272.289 0.872 40 0 CCABRN O=C1[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nccs1 ZINC000017323836 296438237 /nfs/dbraw/zinc/43/82/37/296438237.db2.gz OSUOPKTZEWMPIE-YWIQKCBGSA-N 0 0 250.279 0.810 40 0 CCABRN CCOC(=O)[C@@]1(C)Oc2ccc(N)cc2NC1=O ZINC000072220816 256706715 /nfs/dbraw/zinc/70/67/15/256706715.db2.gz PWTSZGLBLCQLQC-LBPRGKRZSA-N 0 0 250.254 0.922 40 0 CCABRN Cc1nnn2c1COC[C@H](CNC(=O)c1ccoc1)C2 ZINC000096199322 256819204 /nfs/dbraw/zinc/81/92/04/256819204.db2.gz MDQNSHNBIARYMW-SNVBAGLBSA-N 0 0 276.296 0.756 40 0 CCABRN COCC(=O)N1Cc2cncn2C[C@@H](COC)C1 ZINC000096208656 256823805 /nfs/dbraw/zinc/82/38/05/256823805.db2.gz FWYIEBCYJRQTDX-JTQLQIEISA-N 0 0 253.302 0.134 40 0 CCABRN CS(=O)(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1 ZINC000096207226 256824183 /nfs/dbraw/zinc/82/41/83/256824183.db2.gz WQYXEEMGDXNASS-LBPRGKRZSA-N 0 0 299.396 0.701 40 0 CCABRN COc1nn(C)c2c1CCCN(S(=O)(=O)C1CC1)C2 ZINC000096254431 256835746 /nfs/dbraw/zinc/83/57/46/256835746.db2.gz AEGHGPMWEJSHMQ-UHFFFAOYSA-N 0 0 285.369 0.669 40 0 CCABRN COC(=O)c1cccc(NC(=O)CN2CCN(C)CC2)c1 ZINC000022861033 388798858 /nfs/dbraw/zinc/79/88/58/388798858.db2.gz IVECFMAXWADHQH-UHFFFAOYSA-N 0 0 291.351 0.659 40 0 CCABRN CO[C@]12NC(=O)NC(=O)[C@@]1(c1ccccc1)C[C@H](C)O2 ZINC000005759761 388763612 /nfs/dbraw/zinc/76/36/12/388763612.db2.gz PPQCSVAORPBWNF-QCZZGDTMSA-N 0 0 276.292 0.873 40 0 CCABRN O=C(CN1CCC(O)(c2cccnc2)CC1)NCC1CC1 ZINC000012113236 388778991 /nfs/dbraw/zinc/77/89/91/388778991.db2.gz DBRBAFQATFRTDF-UHFFFAOYSA-N 0 0 289.379 0.891 40 0 CCABRN COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C1=O ZINC000036087990 388838973 /nfs/dbraw/zinc/83/89/73/388838973.db2.gz ONQGDCDWHZJBRV-FNFFVJSTSA-N 0 0 299.282 0.916 40 0 CCABRN COCCNC(=O)CNC(=O)OCc1ccccc1 ZINC000049412385 388919355 /nfs/dbraw/zinc/91/93/55/388919355.db2.gz FQHNWRMTZFPFBD-UHFFFAOYSA-N 0 0 266.297 0.675 40 0 CCABRN CCN1CCc2c(C)nc(NC(N)=S)nc2C1 ZINC000072415040 388962562 /nfs/dbraw/zinc/96/25/62/388962562.db2.gz SQTHANWBLHVULG-UHFFFAOYSA-N 0 0 251.359 0.819 40 0 CCABRN O=C(Cc1ccsc1)N1CC[C@H]2NC(=O)C[C@@H]21 ZINC000096183753 389048057 /nfs/dbraw/zinc/04/80/57/389048057.db2.gz LDZBVVPKJNIIRU-ZJUUUORDSA-N 0 0 250.323 0.780 40 0 CCABRN C[C@H]1N(C)C(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 ZINC000096201518 389051434 /nfs/dbraw/zinc/05/14/34/389051434.db2.gz INRKHVRKLFUGJH-LLVKDONJSA-N 0 0 291.351 0.867 40 0 CCABRN CC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1 ZINC000096220282 389054274 /nfs/dbraw/zinc/05/42/74/389054274.db2.gz QFBSPYSBBNTJBM-VXGBXAGGSA-N 0 0 281.381 0.822 40 0 CCABRN O=C([C@H]1C[C@@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 ZINC000096243403 389055159 /nfs/dbraw/zinc/05/51/59/389055159.db2.gz MFAFZUOQAPAEMQ-WBMJQRKESA-N 0 0 286.331 0.880 40 0 CCABRN CN1C[C@]2(COCCN(Cc3cccs3)C2)OCC1=O ZINC000096241185 389055661 /nfs/dbraw/zinc/05/56/61/389055661.db2.gz NODKQKGDMUKCAX-AWEZNQCLSA-N 0 0 296.392 0.808 40 0 CCABRN Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2ccc[nH]2)cn1 ZINC000096246004 389056402 /nfs/dbraw/zinc/05/64/02/389056402.db2.gz ZMVYMDCYUZKNKI-OLZOCXBDSA-N 0 0 299.334 0.768 40 0 CCABRN C[C@@H](O)[C@@](Cl)(I)S(C)(=O)=O ZINC000096520038 389063355 /nfs/dbraw/zinc/06/33/55/389063355.db2.gz ITFDULIGWGOEAZ-QWWZWVQMSA-N 0 0 298.529 0.739 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccccc1C ZINC000096522010 389064091 /nfs/dbraw/zinc/06/40/91/389064091.db2.gz DZTVACCYARMRTN-RYUDHWBXSA-N 0 0 258.339 0.824 40 0 CCABRN CS(=O)(=O)C[C@]1(c2ccccc2)OC[C@H](CO)O1 ZINC000096531616 389065409 /nfs/dbraw/zinc/06/54/09/389065409.db2.gz VVMPTHSLSIJDQL-RYUDHWBXSA-N 0 0 272.322 0.292 40 0 CCABRN Cc1cccc(C)c1NC(=S)NC=C(C(N)=O)C(N)=O ZINC000102984433 389075920 /nfs/dbraw/zinc/07/59/20/389075920.db2.gz OCQPLQLGWYPZRZ-UHFFFAOYSA-N 0 0 292.364 0.444 40 0 CCABRN CS(=O)(=O)NCC[C@@H]1CCCN1c1ncccn1 ZINC000205698113 389130033 /nfs/dbraw/zinc/13/00/33/389130033.db2.gz LZSILPQHCCTPLL-JTQLQIEISA-N 0 0 270.358 0.385 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218016832 389136036 /nfs/dbraw/zinc/13/60/36/389136036.db2.gz LDGJLRPBPJMXAJ-SRVKXCTJSA-N 0 0 255.339 0.541 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C[NH3+])CO ZINC000242620218 389202821 /nfs/dbraw/zinc/20/28/21/389202821.db2.gz PYTQDOJNELBUHW-MCIONIFRSA-N 0 0 283.393 0.833 40 0 CCABRN NC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000408707416 389374770 /nfs/dbraw/zinc/37/47/70/389374770.db2.gz AKQJMNQUGNJPKI-UHFFFAOYSA-N 0 0 275.308 0.783 40 0 CCABRN NNc1nc2ccccc2c(=O)n1CCc1c[nH]cn1 ZINC000408712847 389376226 /nfs/dbraw/zinc/37/62/26/389376226.db2.gz WRDAYQCXKNFVLH-UHFFFAOYSA-N 0 0 270.296 0.648 40 0 CCABRN Cc1ccc(CN([C@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1 ZINC000575421927 390839336 /nfs/dbraw/zinc/83/93/36/390839336.db2.gz TWFQTHGRFKLOBS-UONOGXRCSA-N 0 0 298.408 0.432 40 0 CCABRN CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000578778018 390902234 /nfs/dbraw/zinc/90/22/34/390902234.db2.gz DKXUHAKLESONHY-NSHDSACASA-N 0 0 292.401 0.453 40 0 CCABRN C[C@@]1(C(=O)N2CCOCC2)CCCN(c2ncccn2)C1 ZINC000072356785 134985216 /nfs/dbraw/zinc/98/52/16/134985216.db2.gz YUDQPXPUMXIJAC-OAHLLOKOSA-N 0 0 290.367 0.942 40 0 CCABRN CN(C)C(=O)[C@H]1[C@H]2C=C[C@H](CC2)[C@@H]1C(=O)N(C)C ZINC000001763797 289027853 /nfs/dbraw/zinc/02/78/53/289027853.db2.gz BNQJAUKWYOQXJB-USZNOCQGSA-N 0 0 250.342 0.991 40 0 CCABRN CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@@H]1N2C(N)=O ZINC000005181685 286118576 /nfs/dbraw/zinc/11/85/76/286118576.db2.gz XPKFKYCMXOMBQD-HVQQFZCJSA-N 0 0 292.291 0.329 40 0 CCABRN COc1ccc(I)n2nc(N)nc12 ZINC000066352060 286322998 /nfs/dbraw/zinc/32/29/98/286322998.db2.gz HJCUIJYQAULEJR-UHFFFAOYSA-N 0 0 290.064 0.925 40 0 CCABRN COC[C@@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@H]1OC ZINC000004692190 292939334 /nfs/dbraw/zinc/93/93/34/292939334.db2.gz ZYGZAHUNAGVTEC-AJBSGBCOSA-N 0 0 250.291 0.049 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218625840 286691672 /nfs/dbraw/zinc/69/16/72/286691672.db2.gz WUCPINORLLIKAH-FOGDFJRCSA-N 0 0 287.312 0.508 40 0 CCABRN Cc1c(NC(=S)NC(=O)c2ccnn2C)cnn1C ZINC000002741198 169824104 /nfs/dbraw/zinc/82/41/04/169824104.db2.gz PHIABYIPQUJASW-UHFFFAOYSA-N 0 0 278.341 0.589 40 0 CCABRN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@]3(CO)O2)cc1 ZINC000003911286 169924724 /nfs/dbraw/zinc/92/47/24/169924724.db2.gz PKBOQYMJBKCFPT-NFFDBFGFSA-N 0 0 285.299 0.800 40 0 CCABRN CCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004762529 170013231 /nfs/dbraw/zinc/01/32/31/170013231.db2.gz OCWFPYVSNSNSFH-RYUDHWBXSA-N 0 0 264.325 0.926 40 0 CCABRN O=S(=O)(c1ccc(-c2nnco2)cc1)N1CCOCC1 ZINC000005002164 170053531 /nfs/dbraw/zinc/05/35/31/170053531.db2.gz WUUMRVJDIJESLM-UHFFFAOYSA-N 0 0 295.320 0.758 40 0 CCABRN Cn1c(NC(=O)Nc2ccccc2)cc(=O)[nH]c1=O ZINC000005424226 170097762 /nfs/dbraw/zinc/09/77/62/170097762.db2.gz IAXVFAHWPMWKCS-UHFFFAOYSA-N 0 0 260.253 0.718 40 0 CCABRN O=C(Nc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1 ZINC000005895607 170151273 /nfs/dbraw/zinc/15/12/73/170151273.db2.gz SMYSBARSMGYVJE-VIFPVBQESA-N 0 0 270.310 0.701 40 0 CCABRN Nc1n[nH]c(SCN2C(=O)c3ccccc3C2=O)n1 ZINC000006606463 170218854 /nfs/dbraw/zinc/21/88/54/170218854.db2.gz ROJRPHHSNAXNNR-UHFFFAOYSA-N 0 0 275.293 0.733 40 0 CCABRN O=S(=O)(NC1CCCCC1)C1=CCS(=O)(=O)C1 ZINC000007636368 170294484 /nfs/dbraw/zinc/29/44/84/170294484.db2.gz QZLLDTQWFKREDL-UHFFFAOYSA-N 0 0 279.383 0.551 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1C ZINC000008078580 170318038 /nfs/dbraw/zinc/31/80/38/170318038.db2.gz BKUDVSFMSVELJU-SNVBAGLBSA-N 0 0 250.298 0.821 40 0 CCABRN CCOC(=O)CSc1cc(O)c(NC(C)=O)c(=O)[nH]1 ZINC000020167750 171040433 /nfs/dbraw/zinc/04/04/33/171040433.db2.gz SUTXXHFKUPWXDE-UHFFFAOYSA-N 0 0 286.309 0.694 40 0 CCABRN Cc1ccc(N2C(=O)C=C(n3ncnc3N)C2=O)cc1 ZINC000020636498 171268569 /nfs/dbraw/zinc/26/85/69/171268569.db2.gz YRIQTVKCPWNTNY-UHFFFAOYSA-N 0 0 269.264 0.583 40 0 CCABRN C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@H](O)[C@@H](C)O ZINC000035459194 172208318 /nfs/dbraw/zinc/20/83/18/172208318.db2.gz WEDIEMBZPFJDNC-SUOUKJKBSA-N 0 0 298.335 0.868 40 0 biogenic,in-vitro CCABRN COc1cc(Cl)ccc1S(=O)(=O)NCCO ZINC000035610773 172296499 /nfs/dbraw/zinc/29/64/99/172296499.db2.gz HNHAGKMAMDVTBO-UHFFFAOYSA-N 0 0 265.718 0.619 40 0 CCABRN O=S(=O)(c1cc(F)cc(F)c1)N1CCNCC1 ZINC000037417279 173194883 /nfs/dbraw/zinc/19/48/83/173194883.db2.gz QQTJHFHQNMCVKL-UHFFFAOYSA-N 0 0 262.281 0.559 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1ccccc1OC ZINC000038718156 174153706 /nfs/dbraw/zinc/15/37/06/174153706.db2.gz ZLDYPEBOUPDQQR-UHFFFAOYSA-N 0 0 294.351 0.854 40 0 CCABRN CC(C)NC(=S)NC[C@H]1CCS(=O)(=O)C1 ZINC000040168787 174199722 /nfs/dbraw/zinc/19/97/22/174199722.db2.gz NTBQOGQZGSAKLJ-MRVPVSSYSA-N 0 0 250.389 0.294 40 0 CCABRN CCN1CCN(C(=O)COc2cccc(N)c2)CC1 ZINC000040293276 174222241 /nfs/dbraw/zinc/22/22/41/174222241.db2.gz FGRGMISVMBHQIS-UHFFFAOYSA-N 0 0 263.341 0.812 40 0 CCABRN COC(=O)c1cc(N)ccc1NCCN1CCOCC1 ZINC000041081885 174474871 /nfs/dbraw/zinc/47/48/71/174474871.db2.gz HHJYOKHQEKWYBY-UHFFFAOYSA-N 0 0 279.340 0.800 40 0 CCABRN COc1cc(C[NH2+][C@H](C)C(=O)[O-])ccc1OCCO ZINC000062718101 175673388 /nfs/dbraw/zinc/67/33/88/175673388.db2.gz UBLKOGOWVNCXQX-SECBINFHSA-N 0 0 269.297 0.629 40 0 CCABRN Cc1ccnc([C@@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000072348492 176373658 /nfs/dbraw/zinc/37/36/58/176373658.db2.gz GRVQWJNEJXJWKL-SNVBAGLBSA-N 0 0 255.343 0.924 40 0 CCABRN COC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2)c1 ZINC000072366056 176380871 /nfs/dbraw/zinc/38/08/71/176380871.db2.gz UFFSFKCRXYFDMO-ZDUSSCGKSA-N 0 0 262.309 0.966 40 0 CCABRN O=C(NCCc1nnc(-c2ccncc2)[nH]1)c1ccn[nH]1 ZINC000072373549 176384512 /nfs/dbraw/zinc/38/45/12/176384512.db2.gz RIGJFKWOLQEDEI-UHFFFAOYSA-N 0 0 283.295 0.562 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2ccc3c(c2)CCC3)CCO1 ZINC000072379753 176386390 /nfs/dbraw/zinc/38/63/90/176386390.db2.gz ADJSEYGTOTVPES-MRXNPFEDSA-N 0 0 288.347 0.892 40 0 CCABRN COCC(=O)N1CCO[C@@H](c2ccc(N(C)C)cn2)C1 ZINC000072380987 176387171 /nfs/dbraw/zinc/38/71/71/176387171.db2.gz DTLPNBSYGYRHJR-CYBMUJFWSA-N 0 0 279.340 0.694 40 0 CCABRN CNc1cc(C)nc(C2CCN(C(=O)CO)CC2)n1 ZINC000072381071 176387530 /nfs/dbraw/zinc/38/75/30/176387530.db2.gz RXCDJIWRZHMACW-UHFFFAOYSA-N 0 0 264.329 0.525 40 0 CCABRN COCCC(=O)N1CCCC[C@H]1c1nncn1C ZINC000072383339 176388559 /nfs/dbraw/zinc/38/85/59/176388559.db2.gz HSUUALKFYKFASS-JTQLQIEISA-N 0 0 252.318 0.905 40 0 CCABRN Cc1nc(C(=O)N2CC(c3ccnc(N)n3)C2)co1 ZINC000072386309 176391609 /nfs/dbraw/zinc/39/16/09/176391609.db2.gz JPHJOIUXTUBEKU-UHFFFAOYSA-N 0 0 259.269 0.595 40 0 CCABRN Cc1cc(N2CCCC2)nc(C2CN(S(C)(=O)=O)C2)n1 ZINC000072386425 176391858 /nfs/dbraw/zinc/39/18/58/176391858.db2.gz KXHUBXNBWNUKQU-UHFFFAOYSA-N 0 0 296.396 0.744 40 0 CCABRN Cc1nc(N)cc([C@H]2CN(Cc3cnn(C)c3)CCO2)n1 ZINC000072387762 176393089 /nfs/dbraw/zinc/39/30/89/176393089.db2.gz HSOUNSIYQXEBIG-CYBMUJFWSA-N 0 0 288.355 0.674 40 0 CCABRN CC(C)NC(=O)OC[C@](C)(COC(N)=O)C[C@@H](C)O ZINC000077293440 177250344 /nfs/dbraw/zinc/25/03/44/177250344.db2.gz NDWLQBKONOLZFQ-SKDRFNHKSA-N 0 0 276.333 0.994 40 0 in-vitro CCABRN O=C1[C@@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1ccccc1)[C@H](O)[C@H]3O ZINC000016488632 262046071 /nfs/dbraw/zinc/04/60/71/262046071.db2.gz HBXBVPGYGGGNQS-ISFYIQIJSA-N 0 0 273.288 0.164 40 0 CCABRN CC(=O)OC1=CN(C)S(=O)(=O)[C@@H]2C=CS[C@@H]12 ZINC000217341296 277093038 /nfs/dbraw/zinc/09/30/38/277093038.db2.gz UUTGXUIZRQYJTD-BDAKNGLRSA-N 0 0 261.324 0.664 40 0 CCABRN COc1cc2c(cc1OC)n(C)c1c2[nH]c(=O)n(N)c1=O ZINC000408712475 277856563 /nfs/dbraw/zinc/85/65/63/277856563.db2.gz PHVMFXHGZQZZNQ-UHFFFAOYSA-N 0 0 290.279 0.325 40 0 CCABRN CC(=O)N(C)[C@H]1CCOC2(CC[NH+](CC(=O)[O-])CC2)C1 ZINC000257261749 277967791 /nfs/dbraw/zinc/96/77/91/277967791.db2.gz LIRACIOKRGVVLJ-LBPRGKRZSA-N 0 0 284.356 0.563 40 0 CCABRN CC(=O)N1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2C ZINC000096143000 278053148 /nfs/dbraw/zinc/05/31/48/278053148.db2.gz QINCIVSAZAYHEF-CYBMUJFWSA-N 0 0 280.349 0.768 40 0 CCABRN CC(=O)N[C@@H]1CCCC[C@@H]1[N@H+](CC(=O)[O-])C1CC1 ZINC000079405166 278141014 /nfs/dbraw/zinc/14/10/14/278141014.db2.gz GGNLZSJAXLXQDL-NEPJUHHUSA-N 0 0 254.330 0.983 40 0 CCABRN CC(C)(C)OC(=O)N1CCN2CCNC(=O)[C@H]2C1 ZINC000091304114 278400552 /nfs/dbraw/zinc/40/05/52/278400552.db2.gz WBICUXWLVLRGDT-SECBINFHSA-N 0 0 255.318 0.038 40 0 CCABRN Cn1c2cc(NC=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000008416971 279317216 /nfs/dbraw/zinc/31/72/16/279317216.db2.gz ZNPMAESRGBGSFY-UHFFFAOYSA-N 0 0 290.323 0.282 40 0 CCABRN CC(C)NS(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O ZINC000361064814 279618260 /nfs/dbraw/zinc/61/82/60/279618260.db2.gz CLJRRGTVHAPOIG-LBPRGKRZSA-N 0 0 297.380 0.141 40 0 CCABRN C[C@@H]1CN2C(=O)[C@]1(c1ccccc1)C(=O)NC2=S ZINC000006437914 288288771 /nfs/dbraw/zinc/28/87/71/288288771.db2.gz ACMNNIWXLNGAFV-AMIZOPFISA-N 0 0 260.318 0.817 40 0 CCABRN CC1(C)O[C@@H]2[C@H](CO[C@@H]3OC(C)(C)O[C@@]32CO)O1 ZINC000004783093 281418827 /nfs/dbraw/zinc/41/88/27/281418827.db2.gz HVDRMLNGZJXRDH-FNOROQBZSA-N 0 0 260.286 0.377 40 0 CCABRN CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N1O[C@@]13C(=O)O2 ZINC000005963901 281452979 /nfs/dbraw/zinc/45/29/79/281452979.db2.gz IBWARBOFSUICEE-IDDIREFESA-N 0 0 259.283 0.005 40 0 CCABRN CCC(=O)N([C@@H](CC)CO)[C@@H]1CCS(=O)(=O)C1 ZINC000217345391 281858080 /nfs/dbraw/zinc/85/80/80/281858080.db2.gz FPVYJVRFKOXQPI-VHSXEESVSA-N 0 0 263.359 0.183 40 0 CCABRN C[C@@]1(c2cc[nH]n2)CCCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000257313208 289214592 /nfs/dbraw/zinc/21/45/92/289214592.db2.gz URKKLYSIRGPOMV-GFCCVEGCSA-N 0 0 295.368 0.875 40 0 CCABRN CN(c1cccnn1)[C@@H]1CC[C@@H]2CN(S(C)(=O)=O)C[C@H]12 ZINC000257294789 289786271 /nfs/dbraw/zinc/78/62/71/289786271.db2.gz QVTGANLLBJQJIF-GRYCIOLGSA-N 0 0 296.396 0.583 40 0 CCABRN CN1CC[C@@]2(CCCN(C(=O)[C@H]3CCOC3)CC2)C1=O ZINC000108536213 290184839 /nfs/dbraw/zinc/18/48/39/290184839.db2.gz ZVBZHUGCFCAHKR-SWLSCSKDSA-N 0 0 280.368 0.884 40 0 CCABRN COC[C@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2 ZINC000096056782 293297181 /nfs/dbraw/zinc/29/71/81/293297181.db2.gz RRPPOADNEPXQIV-QWHCGFSZSA-N 0 0 289.397 0.996 40 0 CCABRN CO[C@H]1CN(C(=O)Cn2ccnc2)C[C@@]12CCCO2 ZINC000257271062 294568730 /nfs/dbraw/zinc/56/87/30/294568730.db2.gz MWPRBQSFKNODIF-AAEUAGOBSA-N 0 0 265.313 0.290 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(C(=O)C1CCOCC1)CC2 ZINC000096062217 297528080 /nfs/dbraw/zinc/52/80/80/297528080.db2.gz XCDKHLMLEMBGCY-NSHDSACASA-N 0 0 296.367 0.309 40 0 CCABRN C[C@@]1(CO)C[C@@H]2[C@H](C1)[C@@H](O)C1=C(C[C@]2(C)O)C(=O)OC1 ZINC000006032154 297902136 /nfs/dbraw/zinc/90/21/36/297902136.db2.gz DBKIEMOKQWYZOA-GHYVICQNSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN Cc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)c(=O)[nH]c1C ZINC000257228060 301108998 /nfs/dbraw/zinc/10/89/98/301108998.db2.gz FSDAPDKRQGVOOF-AWEZNQCLSA-N 0 0 293.323 0.120 40 0 CCABRN O=C(Nc1ccncc1)[C@@H]1CC(=O)Nc2ncnn21 ZINC000016989713 534421364 /nfs/dbraw/zinc/42/13/64/534421364.db2.gz FCAAEZCZVCZRIH-QMMMGPOBSA-N 0 0 258.241 0.195 40 0 CCABRN NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 ZINC000105716039 230393770 /nfs/dbraw/zinc/39/37/70/230393770.db2.gz KAYOFJHFMKOJID-UHFFFAOYSA-N 0 0 298.364 0.125 40 0 CCABRN CCOc1cc([C@H](N)c2nc(N)n[nH]2)ccc1OC ZINC000095534482 185005739 /nfs/dbraw/zinc/00/57/39/185005739.db2.gz BBVIAECODSFRNZ-JTQLQIEISA-N 0 0 263.301 0.842 40 0 CCABRN CCOc1ccc([C@H](N)c2nc(N)n[nH]2)cc1OC ZINC000095534338 185007127 /nfs/dbraw/zinc/00/71/27/185007127.db2.gz CCKMDFWTIWFJLI-JTQLQIEISA-N 0 0 263.301 0.842 40 0 CCABRN O=C(c1cnccn1)N1CCC2(CCCC(=O)N2)CC1 ZINC000096047396 185072294 /nfs/dbraw/zinc/07/22/94/185072294.db2.gz QFWQMTKNXKWMPW-UHFFFAOYSA-N 0 0 274.324 0.752 40 0 CCABRN CNC(=O)CN1CCO[C@H]2CN(Cc3cccs3)C[C@H]21 ZINC000096054320 185076547 /nfs/dbraw/zinc/07/65/47/185076547.db2.gz YFZHNVGXMMETKF-OLZOCXBDSA-N 0 0 295.408 0.379 40 0 CCABRN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)N(C)C ZINC000096056509 185078128 /nfs/dbraw/zinc/07/81/28/185078128.db2.gz KVOCHWCVUFPSBE-GHMZBOCLSA-N 0 0 269.345 0.380 40 0 CCABRN C[C@@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]21 ZINC000096066499 185083573 /nfs/dbraw/zinc/08/35/73/185083573.db2.gz QEOYGTDZDASHOE-NHCYSSNCSA-N 0 0 295.364 0.084 40 0 CCABRN Cc1cnc(C(=O)N2CC[C@]3(C[C@@H]3C(=O)N(C)C)C2)cn1 ZINC000096075895 185090228 /nfs/dbraw/zinc/09/02/28/185090228.db2.gz FBCUMNPNXGOIRQ-ABAIWWIYSA-N 0 0 288.351 0.725 40 0 CCABRN COc1cccc(CC(=O)N2CC[C@H]3NC(=O)C[C@@H]32)c1 ZINC000096081137 185090815 /nfs/dbraw/zinc/09/08/15/185090815.db2.gz OFVAGCIFJQLAID-OLZOCXBDSA-N 0 0 274.320 0.727 40 0 CCABRN CCS(=O)(=O)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096110672 185101457 /nfs/dbraw/zinc/10/14/57/185101457.db2.gz YSAKJOKKLPMASB-PHIMTYICSA-N 0 0 282.369 0.194 40 0 CCABRN O=C(C[C@H]1N[C@@H]2CCCC[C@H]2NC1=O)NC1CC1 ZINC000095117668 349590607 /nfs/dbraw/zinc/59/06/07/349590607.db2.gz NJUAPHDAYSTOMW-GMTAPVOTSA-N 0 0 251.330 0.054 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)N[C@H]1CCCC[C@@H]1C ZINC000170387433 529388585 /nfs/dbraw/zinc/38/85/85/529388585.db2.gz NAJDWYFZDSEEPV-AXFHLTTASA-N 0 0 256.346 0.568 40 0 CCABRN CO[C@H]1CO[C@]2(C1)CCCN(C(=O)c1ncccn1)C2 ZINC000096107211 349618047 /nfs/dbraw/zinc/61/80/47/349618047.db2.gz YMAVXWBUGIDLMI-RISCZKNCSA-N 0 0 277.324 0.887 40 0 CCABRN c1cc(CN2C[C@@H]3[C@H](C2)OCCN3c2cnccn2)n[nH]1 ZINC000096081785 349618167 /nfs/dbraw/zinc/61/81/67/349618167.db2.gz PURDEDIWFSZXQW-OLZOCXBDSA-N 0 0 286.339 0.289 40 0 CCABRN CCOC(=O)CC(C(=O)OCC)=C(O)C(=O)OCC ZINC000100010096 349654613 /nfs/dbraw/zinc/65/46/13/349654613.db2.gz QQVOSUPWYRHKJF-MRVPVSSYSA-N 0 0 274.269 0.251 40 0 CCABRN CC(=O)O[C@@H](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000104393507 349716606 /nfs/dbraw/zinc/71/66/06/349716606.db2.gz DRGGRGCCCZZWAL-LSJOCFKGSA-N 0 0 251.282 0.889 40 0 CCABRN O=C(NC(=S)c1cccnc1)N1CCOCC1 ZINC000107628939 349739780 /nfs/dbraw/zinc/73/97/80/349739780.db2.gz KOQPWULCOPDWGJ-UHFFFAOYSA-N 0 0 251.311 0.799 40 0 CCABRN Cn1nnc2c1CCN[C@H]2COCc1cccnc1 ZINC000306143813 201845014 /nfs/dbraw/zinc/84/50/14/201845014.db2.gz YNIJUJRMANVLHO-NSHDSACASA-N 0 0 259.313 0.614 40 0 CCABRN COCCO[C@H]1COCCN(Cc2ccccn2)C1 ZINC000085436035 179062805 /nfs/dbraw/zinc/06/28/05/179062805.db2.gz UYSYBDWXKQGBNV-CQSZACIVSA-N 0 0 266.341 0.945 40 0 biogenic,in-vitro CCABRN Cc1cccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1 ZINC000120175439 349972463 /nfs/dbraw/zinc/97/24/63/349972463.db2.gz KLPZAQXFRXNNHN-ZDUSSCGKSA-N 0 0 295.408 0.699 40 0 CCABRN C[C@H](C(=O)[O-])[NH+]1CCN(c2cncc(F)c2)CC1 ZINC000261911287 137025704 /nfs/dbraw/zinc/02/57/04/137025704.db2.gz YHTHNJJAIYZZEO-SECBINFHSA-N 0 0 253.277 0.816 40 0 CCABRN O=C1CCC(=O)N1CCCCCCN1C(=O)CCC1=O ZINC000001589641 347957942 /nfs/dbraw/zinc/95/79/42/347957942.db2.gz PBFKSBAPGGMKKJ-UHFFFAOYSA-N 0 0 280.324 0.845 40 0 in-vitro CCABRN CCOC(=O)C(Cl)(C(=O)OCC)C(=O)OCC ZINC000001684557 347960714 /nfs/dbraw/zinc/96/07/14/347960714.db2.gz XVWYSJSRBZISRX-UHFFFAOYSA-N 0 0 266.677 0.653 40 0 CCABRN COC1=C(OCc2ccccc2)C(=O)O[C@@H]1[C@H](O)CO ZINC000001683701 347960807 /nfs/dbraw/zinc/96/08/07/347960807.db2.gz AILQPWFOLPZVON-GHMZBOCLSA-N 0 0 280.276 0.340 40 0 CCABRN Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](C)O ZINC000003072935 347977206 /nfs/dbraw/zinc/97/72/06/347977206.db2.gz QLPPVCNAYGZMPJ-SNVBAGLBSA-N 0 0 250.298 0.739 40 0 CCABRN Cn1c2c(ncn2CC(=O)c2cccs2)c(=O)[nH]c1=O ZINC000000392240 347945806 /nfs/dbraw/zinc/94/58/06/347945806.db2.gz QEACOFAVMIDRSY-UHFFFAOYSA-N 0 0 290.304 0.368 40 0 CCABRN O[C@@H]1CO[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000000402462 347946574 /nfs/dbraw/zinc/94/65/74/347946574.db2.gz KRNWQNYQBBRLMC-NZEXEKPDSA-N 0 0 252.266 0.221 40 0 in-vitro CCABRN CCN(C)c1ccc(C(O)(C(=O)OC)C(=O)OC)cc1 ZINC000003845381 347986359 /nfs/dbraw/zinc/98/63/59/347986359.db2.gz QESYAHBXGLBZAC-UHFFFAOYSA-N 0 0 281.308 0.676 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2cc(OC)ccc2C(=O)O1 ZINC000003847785 347986635 /nfs/dbraw/zinc/98/66/35/347986635.db2.gz PUGPVKSFJRZFKB-UHFFFAOYSA-N 0 0 294.259 0.493 40 0 CCABRN CCOC(=O)C(O)(C(=O)OCC)c1cc(O)cc(OC)c1 ZINC000003845387 347986761 /nfs/dbraw/zinc/98/67/61/347986761.db2.gz OISDVNMXZAQWRT-UHFFFAOYSA-N 0 0 298.291 0.715 40 0 CCABRN CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O ZINC000004403160 347994235 /nfs/dbraw/zinc/99/42/35/347994235.db2.gz VVSWDMJYIDBTMV-LHEWDLALSA-N 0 0 282.292 0.194 40 0 CCABRN CCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1 ZINC000006954056 348006464 /nfs/dbraw/zinc/00/64/64/348006464.db2.gz MFWZAQRAVYJEOS-UHFFFAOYSA-N 0 0 272.326 0.110 40 0 CCABRN CNS(=O)(=O)c1ccc(OCC(=O)OC)c(Cl)c1 ZINC000008091941 348010282 /nfs/dbraw/zinc/01/02/82/348010282.db2.gz LLUZZUITPUWXOG-UHFFFAOYSA-N 0 0 293.728 0.800 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 ZINC000019495913 348063711 /nfs/dbraw/zinc/06/37/11/348063711.db2.gz AUVJBZKAHXGSMJ-MWLCHTKSSA-N 0 0 276.340 0.642 40 0 CCABRN C[C@H]1CCCCN1C(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496251 348063960 /nfs/dbraw/zinc/06/39/60/348063960.db2.gz UPWQCGUXEBLNRU-JTQLQIEISA-N 0 0 272.370 0.589 40 0 CCABRN CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000019596941 348066103 /nfs/dbraw/zinc/06/61/03/348066103.db2.gz ODVQGHCXFBAXOD-ZDUSSCGKSA-N 0 0 287.363 0.814 40 0 CCABRN Cc1noc(CCC(=O)N2CCC[C@@]2(C)C(=O)N(C)C)n1 ZINC000019746527 348067971 /nfs/dbraw/zinc/06/79/71/348067971.db2.gz FFPKPRKVCAEFGR-AWEZNQCLSA-N 0 0 294.355 0.780 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)Cc2csc(C)n2)CCO1 ZINC000019746819 348069348 /nfs/dbraw/zinc/06/93/48/348069348.db2.gz WRNWGGALTZJPKH-ZDUSSCGKSA-N 0 0 297.380 0.358 40 0 CCABRN COC[C@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000019936458 348074239 /nfs/dbraw/zinc/07/42/39/348074239.db2.gz SZKCDVUVUBJSJQ-ZETCQYMHSA-N 0 0 286.309 0.847 40 0 CCABRN COC(=O)c1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)[O-])no1 ZINC000015673456 348043253 /nfs/dbraw/zinc/04/32/53/348043253.db2.gz GVPWOPZPHWNMTC-IUCAKERBSA-N 0 0 282.296 0.704 40 0 biogenic,in-vitro CCABRN CC(=O)OCC1=C(COC(C)=O)[C@@H]2O[C@H]1[C@H]1OC(=O)O[C@H]12 ZINC000017003436 348051878 /nfs/dbraw/zinc/05/18/78/348051878.db2.gz XFKUNVIPZIPLFU-BKUVIOGVSA-N 0 0 298.247 0.094 40 0 CCABRN C[C@@H](C(N)=O)n1nc(-c2cccs2)cc(N)c1=O ZINC000019077501 348058173 /nfs/dbraw/zinc/05/81/73/348058173.db2.gz LJKRVEGANCVWIR-LURJTMIESA-N 0 0 264.310 0.600 40 0 CCABRN Cn1c2ccccc2n(CC(=O)NCc2ncc[nH]2)c1=O ZINC000019289897 348058847 /nfs/dbraw/zinc/05/88/47/348058847.db2.gz CVZGDXUPRPSPFE-UHFFFAOYSA-N 0 0 285.307 0.380 40 0 CCABRN CC(=O)Oc1ccccc1/C=c1\sc2ncnn2c1=O ZINC000027642555 348101496 /nfs/dbraw/zinc/10/14/96/348101496.db2.gz JAPCLBGLYCOTIK-WDZFZDKYSA-N 0 0 287.300 0.624 40 0 CCABRN CNS(=O)(=O)c1cccc(C(=O)NCCCOC)c1 ZINC000028492571 348106458 /nfs/dbraw/zinc/10/64/58/348106458.db2.gz XBLJNHYBBBCDSB-UHFFFAOYSA-N 0 0 286.353 0.361 40 0 CCABRN CNS(=O)(=O)c1cccc(C(=O)NC2CC2)c1 ZINC000028493290 348106694 /nfs/dbraw/zinc/10/66/94/348106694.db2.gz BMEIGVQQKINTOV-UHFFFAOYSA-N 0 0 254.311 0.487 40 0 CCABRN COC(=O)/C(NC(C)=O)=C(/C)I ZINC000031776615 348127858 /nfs/dbraw/zinc/12/78/58/348127858.db2.gz KRFJBCWWXKPQGL-GQCTYLIASA-N 0 0 283.065 0.962 40 0 CCABRN COc1cc(C[C@@H]([NH3+])C(=O)[O-])c([N+](=O)[O-])cc1OC ZINC000033776081 348148163 /nfs/dbraw/zinc/14/81/63/348148163.db2.gz UCRRYHDJELNHTQ-SSDOTTSWSA-N 0 0 270.241 0.566 40 0 CCABRN CCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000034018454 348149029 /nfs/dbraw/zinc/14/90/29/348149029.db2.gz ATFNYTMEOCLMPS-ZIQFBCGOSA-N 0 0 280.386 0.100 40 0 in-vitro CCABRN CN1C(=S)N=NC1CSc1nc(N)cc(=O)[nH]1 ZINC000036644171 348168459 /nfs/dbraw/zinc/16/84/59/348168459.db2.gz LAZXACCEDONLDX-UHFFFAOYSA-N 0 0 270.343 0.062 40 0 CCABRN O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C[C@@H]1CCC[NH2+]1 ZINC000042170650 348268415 /nfs/dbraw/zinc/26/84/15/348268415.db2.gz QFWYDMMTFKSAKA-QWHCGFSZSA-N 0 0 276.336 0.941 40 0 CCABRN CC(C)[C@@H](C)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000044343009 348318537 /nfs/dbraw/zinc/31/85/37/348318537.db2.gz XTBGQEYGRGNOSW-MNOVXSKESA-N 0 0 276.402 0.819 40 0 CCABRN Nc1cnn(CCN2C(=O)c3ccccc3C2=O)c1 ZINC000050614952 348477357 /nfs/dbraw/zinc/47/73/57/348477357.db2.gz NTKZHDHNQWFVBV-UHFFFAOYSA-N 0 0 256.265 0.762 40 0 CCABRN Cc1nc(C)c(C(=O)N[C@H]2CCCNC2=O)s1 ZINC000050635627 348477780 /nfs/dbraw/zinc/47/77/80/348477780.db2.gz FZBUTQVPGBTCSI-QMMMGPOBSA-N 0 0 253.327 0.768 40 0 CCABRN CCNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1 ZINC000054200474 348544913 /nfs/dbraw/zinc/54/49/13/348544913.db2.gz CURUTYONZGVJGO-UHFFFAOYSA-N 0 0 276.745 0.754 40 0 CCABRN COc1ccccc1N1CCN(CC(=O)N(C)C)CC1 ZINC000057467029 348610489 /nfs/dbraw/zinc/61/04/89/348610489.db2.gz PPWHKFBJISKUFY-UHFFFAOYSA-N 0 0 277.368 0.905 40 0 CCABRN CNc1ncc(C[NH2+][C@H](CCSC)C(=O)[O-])cn1 ZINC000062717510 348669162 /nfs/dbraw/zinc/66/91/62/348669162.db2.gz TXJHVEHGHKDSLB-SECBINFHSA-N 0 0 270.358 0.814 40 0 CCABRN COC(=O)CNc1ccc(NCC(=O)OC)cc1 ZINC000065748433 348726333 /nfs/dbraw/zinc/72/63/33/348726333.db2.gz RJHLVDGCAHCXSD-UHFFFAOYSA-N 0 0 252.270 0.856 40 0 in-vitro CCABRN CCC1=C[C@@H](n2cnc3c2ccnc3N)[C@H](O)[C@@H]1O ZINC000064859471 348705367 /nfs/dbraw/zinc/70/53/67/348705367.db2.gz LOPQGDXUPVVPHJ-JLLWLGSASA-N 0 0 260.297 0.626 40 0 in-vitro CCABRN NC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1 ZINC000070462525 348891202 /nfs/dbraw/zinc/89/12/02/348891202.db2.gz XJYNQVRRCIWBNM-UHFFFAOYSA-N 0 0 284.732 0.478 40 0 CCABRN CCCNS(=O)(=O)c1ccc(NC(N)=O)cc1 ZINC000072595202 348925070 /nfs/dbraw/zinc/92/50/70/348925070.db2.gz FHZOFUAXKGHPPY-UHFFFAOYSA-N 0 0 257.315 0.866 40 0 CCABRN O=S(=O)(C1CC1)N1CC(c2nc(C3CC3)no2)C1 ZINC000075156399 349024316 /nfs/dbraw/zinc/02/43/16/349024316.db2.gz KVLWXZDDWJDFMP-UHFFFAOYSA-N 0 0 269.326 0.838 40 0 CCABRN O=C1OC[C@]2(CO)S[C@@H](c3ccccc3)N[C@@H]12 ZINC000090727153 180033014 /nfs/dbraw/zinc/03/30/14/180033014.db2.gz BFOKIVXRLAGCCU-NHCYSSNCSA-N 0 0 251.307 0.678 40 0 CCABRN CC(C)N1c2ccccc2C(=C2C(=O)[N-]C(=O)NC2=O)C1=O ZINC000138012070 350439304 /nfs/dbraw/zinc/43/93/04/350439304.db2.gz IWIMZVFGKOAJGM-UHFFFAOYSA-N 0 0 299.286 0.561 40 0 CCABRN O=C(c1ccnnc1)N1C[C@H](OCC2CC2)[C@H]2COC[C@H]21 ZINC000107201229 186162021 /nfs/dbraw/zinc/16/20/21/186162021.db2.gz YNEQZOXOXUJSMO-MJBXVCDLSA-N 0 0 289.335 0.743 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@]3(CCNC3=O)CC2)n1 ZINC000108524962 186220405 /nfs/dbraw/zinc/22/04/05/186220405.db2.gz IRBQFPGLPWWBSQ-AWEZNQCLSA-N 0 0 276.340 0.553 40 0 CCABRN COCCN1CCO[C@H]2CCN(Cc3ccnn3C)C[C@@H]21 ZINC000108527052 186220809 /nfs/dbraw/zinc/22/08/09/186220809.db2.gz QEUYCFIVYQUCKE-GJZGRUSLSA-N 0 0 294.399 0.342 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1ccncn1)C2 ZINC000108525387 186220894 /nfs/dbraw/zinc/22/08/94/186220894.db2.gz CWMZJOVHEZVXEZ-IAQYHMDHSA-N 0 0 288.351 0.855 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccncc2)[C@@H]2CCO[C@@H]21 ZINC000108536685 186221591 /nfs/dbraw/zinc/22/15/91/186221591.db2.gz FEVCNOTZBNUNSR-QJPTWQEYSA-N 0 0 275.308 0.057 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NCCC(C)C ZINC000175685623 351139250 /nfs/dbraw/zinc/13/92/50/351139250.db2.gz QFEFNCJYYQZZCV-UHFFFAOYSA-N 0 0 250.364 0.430 40 0 CCABRN CNC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 ZINC000212215463 351929662 /nfs/dbraw/zinc/92/96/62/351929662.db2.gz GZPBHIXICXOMOC-UHFFFAOYSA-N 0 0 278.356 0.373 40 0 CCABRN OCCN1CCO[C@@H](COc2cccc(F)c2)C1 ZINC000217486754 351948267 /nfs/dbraw/zinc/94/82/67/351948267.db2.gz KKBKYHRFOQEGSA-CYBMUJFWSA-N 0 0 255.289 0.898 40 0 CCABRN O=S(=O)(c1ccc(Cl)cc1)[C@H]1CC1(CO)CO ZINC000218002235 351952720 /nfs/dbraw/zinc/95/27/20/351952720.db2.gz HWMWDQLWWWHVJG-JTQLQIEISA-N 0 0 276.741 0.857 40 0 CCABRN CSc1ncc(C[NH2+][C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218769189 351961523 /nfs/dbraw/zinc/96/15/23/351961523.db2.gz HRJHZOGIXKFYHV-XPUUQOCRSA-N 0 0 257.315 0.122 40 0 CCABRN S=C(NCCN1CCOCC1)Nc1ncccn1 ZINC000225177744 352001388 /nfs/dbraw/zinc/00/13/88/352001388.db2.gz QJTHIGPMBTUQJB-UHFFFAOYSA-N 0 0 267.358 0.095 40 0 CCABRN CCOC(=O)c1cnc(NC(=S)NCCCO)nc1C ZINC000225196057 352001392 /nfs/dbraw/zinc/00/13/92/352001392.db2.gz RHYJEIGQFPQJBJ-UHFFFAOYSA-N 0 0 298.368 0.631 40 0 CCABRN COc1cc(OC)nc(NC(=S)NC[C@@H]2CCCO2)n1 ZINC000225906189 352017503 /nfs/dbraw/zinc/01/75/03/352017503.db2.gz ODEAHHGLYVHMKF-QMMMGPOBSA-N 0 0 298.368 0.959 40 0 CCABRN CCOC(=O)CN1[C@@H]2C[C@H](C(=O)OCC)C[C@H]1C[C@H](O)C2 ZINC000245224408 352316180 /nfs/dbraw/zinc/31/61/80/352316180.db2.gz WCDRGGYHUBTALP-MPZDIEGVSA-N 0 0 299.367 0.717 40 0 CCABRN COC[C@@H]1CN(C(=O)c2cnccn2)Cc2cncn21 ZINC000247887427 352427185 /nfs/dbraw/zinc/42/71/85/352427185.db2.gz RYNVUUWNXOEREB-NSHDSACASA-N 0 0 273.296 0.517 40 0 CCABRN CN1CC2(C1)CC[C@H](CNC(=O)c1ccno1)CO2 ZINC000248089490 352431433 /nfs/dbraw/zinc/43/14/33/352431433.db2.gz UMYUWPPRGOKKOD-SNVBAGLBSA-N 0 0 265.313 0.515 40 0 CCABRN CN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000250220869 352503577 /nfs/dbraw/zinc/50/35/77/352503577.db2.gz HMCBKQZSQXAHGE-VXGBXAGGSA-N 0 0 273.329 0.415 40 0 CCABRN O=C(c1ccc2n[nH]nc2c1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257269800 352552280 /nfs/dbraw/zinc/55/22/80/352552280.db2.gz MRKJYEJWLXBZDA-CYBMUJFWSA-N 0 0 298.306 0.895 40 0 CCABRN CO[C@H]1CN(C(=O)c2cc[nH]n2)CC[C@@]12CCCO2 ZINC000257329997 352553103 /nfs/dbraw/zinc/55/31/03/352553103.db2.gz XMILJNYVJCROMC-AAEUAGOBSA-N 0 0 265.313 0.820 40 0 CCABRN Cn1cc(CN2CCN(c3nccn4ccnc34)CC2)cn1 ZINC000306135626 354172615 /nfs/dbraw/zinc/17/26/15/354172615.db2.gz OWFCMGKJYSGWNC-UHFFFAOYSA-N 0 0 297.366 0.785 40 0 CCABRN COC(=O)CN(C)C(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000000467687 291068567 /nfs/dbraw/zinc/06/85/67/291068567.db2.gz QDUAMVPKOPDHKU-KGLIPLIRSA-N 0 0 283.324 0.740 40 0 CCABRN COCC(=O)NC[C@H]1CCC2(CN(C(=O)C(C)C)C2)OC1 ZINC000575403170 359042839 /nfs/dbraw/zinc/04/28/39/359042839.db2.gz FAUBCKXRTPTYCM-GFCCVEGCSA-N 0 0 298.383 0.413 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)[C@H]3CCOC3)C2)C1 ZINC000575404087 359043927 /nfs/dbraw/zinc/04/39/27/359043927.db2.gz PTTUWLVTDRMKEW-UWVGGRQHSA-N 0 0 257.355 0.756 40 0 CCABRN CO[C@H]1CN(c2ccnc(C)n2)C[C@@H]1CC(=O)N(C)C ZINC000585277891 359259433 /nfs/dbraw/zinc/25/94/33/359259433.db2.gz YTWKXVIVTRGXPY-RYUDHWBXSA-N 0 0 278.356 0.715 40 0 CCABRN Cn1cnc(C(=O)N2CCc3ncnc(C4CC4)c3CC2)n1 ZINC000585110536 359250376 /nfs/dbraw/zinc/25/03/76/359250376.db2.gz WDNLWPCNVXZGCH-UHFFFAOYSA-N 0 0 298.350 0.724 40 0 CCABRN CO[C@H]1CN(c2ccnc(C)n2)C[C@H]1CC(=O)N(C)C ZINC000585277889 359259781 /nfs/dbraw/zinc/25/97/81/359259781.db2.gz YTWKXVIVTRGXPY-NEPJUHHUSA-N 0 0 278.356 0.715 40 0 CCABRN CCN(C(=O)/C=C/c1ccco1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585287355 359260969 /nfs/dbraw/zinc/26/09/69/359260969.db2.gz YOPJTMXOSWYGBZ-JVCCUYLTSA-N 0 0 281.308 0.262 40 0 CCABRN O=C(C=Cc1c[nH]cn1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585292229 359263956 /nfs/dbraw/zinc/26/39/56/359263956.db2.gz ZCLAVWNQERCADP-HSWBROFVSA-N 0 0 275.308 0.774 40 0 CCABRN CC(C)OCCCNC(=O)C(=O)NCCc1ccccn1 ZINC000298128258 200340820 /nfs/dbraw/zinc/34/08/20/200340820.db2.gz XGQYBOKJDLLKQL-UHFFFAOYSA-N 0 0 293.367 0.672 40 0 CCABRN CCc1onc(C)c1NC(=O)NCC(=O)N1CCOCC1 ZINC000180606202 189265352 /nfs/dbraw/zinc/26/53/52/189265352.db2.gz CBLCHKUTPUADPO-UHFFFAOYSA-N 0 0 296.327 0.526 40 0 CCABRN CNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 ZINC000225944604 189768121 /nfs/dbraw/zinc/76/81/21/189768121.db2.gz PVLYFTUBLBCAAJ-JTQLQIEISA-N 0 0 274.317 0.552 40 0 CCABRN CC1(C)OC[C@H]([C@@H]2O[C@H](O)[C@H]3OC(C)(C)O[C@H]23)O1 ZINC000245204955 189916278 /nfs/dbraw/zinc/91/62/78/189916278.db2.gz JWWCLCNPTZHVLF-KGDYZURWSA-N 0 0 260.286 0.375 40 0 CCABRN Cc1c(CNc2cc(C(N)=O)n(C)n2)cnn1CC(F)F ZINC000256049495 190002570 /nfs/dbraw/zinc/00/25/70/190002570.db2.gz AERWDEVHHFSIAN-UHFFFAOYSA-N 0 0 298.297 0.901 40 0 CCABRN O=C1CO[C@H]2CN(CC3=Cc4ccccc4OC3)C[C@@H]2N1 ZINC000257211851 190011985 /nfs/dbraw/zinc/01/19/85/190011985.db2.gz CASUCKKPZDKOHY-ZFWWWQNUSA-N 0 0 286.331 0.662 40 0 CCABRN Cn1ccc(C(=O)N2CCO[C@@H](c3cnccn3)C2)n1 ZINC000257208644 190012033 /nfs/dbraw/zinc/01/20/33/190012033.db2.gz BMZGTJWJHFIUIF-GFCCVEGCSA-N 0 0 273.296 0.424 40 0 CCABRN Cc1ncsc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257226508 190015787 /nfs/dbraw/zinc/01/57/87/190015787.db2.gz FKWUVBNXZOXNCE-IWSPIJDZSA-N 0 0 256.327 0.456 40 0 CCABRN Cn1cc(-c2cncc(C(=O)N[C@H]3CCCNC3=O)c2)cn1 ZINC000257240374 190018503 /nfs/dbraw/zinc/01/85/03/190018503.db2.gz HTDIKIGAIQCTQA-ZDUSSCGKSA-N 0 0 299.334 0.491 40 0 CCABRN O=C(c1cc[nH]n1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257250899 190019788 /nfs/dbraw/zinc/01/97/88/190019788.db2.gz JOMSTWXYRKEBKR-CHWSQXEVSA-N 0 0 291.282 0.813 40 0 CCABRN CCc1cc(CNC(=O)[C@]2(C)CN(C(C)=O)CCO2)on1 ZINC000257265970 190022913 /nfs/dbraw/zinc/02/29/13/190022913.db2.gz MBBUCSLFWILEBI-AWEZNQCLSA-N 0 0 295.339 0.491 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000257266918 190023227 /nfs/dbraw/zinc/02/32/27/190023227.db2.gz MFDXFRZKRJQIEW-AWEZNQCLSA-N 0 0 280.299 0.471 40 0 CCABRN Cc1ccnc([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 ZINC000257268155 190024076 /nfs/dbraw/zinc/02/40/76/190024076.db2.gz MKMFXIGYSZKALS-LBPRGKRZSA-N 0 0 285.307 0.789 40 0 CCABRN O=C(c1cnccn1)N1CCC[C@@H]1c1ccnc(=O)[nH]1 ZINC000257253280 190021022 /nfs/dbraw/zinc/02/10/22/190021022.db2.gz JYGCWRQIAPTTNI-LLVKDONJSA-N 0 0 271.280 0.950 40 0 CCABRN CCNC(=O)c1nccnc1C[C@H]1CCN(C(C)=O)C1 ZINC000257258773 190021517 /nfs/dbraw/zinc/02/15/17/190021517.db2.gz KVMGTWBSDXOEPR-LLVKDONJSA-N 0 0 276.340 0.637 40 0 CCABRN Cc1cc(C(=O)NC2(CO)CCOCC2)n2nccc2n1 ZINC000257284523 190025985 /nfs/dbraw/zinc/02/59/85/190025985.db2.gz PCZWAFNRIFRFHG-UHFFFAOYSA-N 0 0 290.323 0.309 40 0 CCABRN Cc1cn(C)c([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 ZINC000257281189 190026047 /nfs/dbraw/zinc/02/60/47/190026047.db2.gz OOBHEMKHUJPCNT-GFCCVEGCSA-N 0 0 287.323 0.732 40 0 CCABRN O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1ccc2c(c1)OCO2 ZINC000257291480 190027577 /nfs/dbraw/zinc/02/75/77/190027577.db2.gz QHCMYMWBBPSYLW-GIPNMCIBSA-N 0 0 279.292 0.419 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2cn(C)nc2C)[C@H]1O ZINC000257269989 190024327 /nfs/dbraw/zinc/02/43/27/190024327.db2.gz MSHKJOAGAOHKFI-IJLUTSLNSA-N 0 0 267.329 0.387 40 0 CCABRN Cc1nn(C)cc1C(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257310098 190031593 /nfs/dbraw/zinc/03/15/93/190031593.db2.gz UDQVJXAFRHBTQK-LBPRGKRZSA-N 0 0 275.312 0.665 40 0 CCABRN CC(C)c1noc(CCC(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)n1 ZINC000257293996 190028817 /nfs/dbraw/zinc/02/88/17/190028817.db2.gz QRZMWRDLXQSTPW-KBVBSXBZSA-N 0 0 283.328 0.126 40 0 CCABRN O=C(c1cccnn1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257298752 190029975 /nfs/dbraw/zinc/02/99/75/190029975.db2.gz RNDPTSMQLSDVMD-AAEUAGOBSA-N 0 0 263.297 0.233 40 0 CCABRN Cc1csc(CCNC(=O)[C@]2(C)CN(C)CCO2)n1 ZINC000257304361 190030504 /nfs/dbraw/zinc/03/05/04/190030504.db2.gz SLHBPPCNNZPLJG-ZDUSSCGKSA-N 0 0 283.397 0.831 40 0 CCABRN Cn1ccnc1CN1CCOC[C@@H](Cc2cnccn2)C1 ZINC000257307246 190030950 /nfs/dbraw/zinc/03/09/50/190030950.db2.gz SXVNHLIBSWQJCS-ZDUSSCGKSA-N 0 0 287.367 0.901 40 0 CCABRN COc1ccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)c(O)c1 ZINC000257313868 190031956 /nfs/dbraw/zinc/03/19/56/190031956.db2.gz UUKCDAYYRGIMDD-YRGRVCCFSA-N 0 0 295.335 0.795 40 0 CCABRN O=C(CC1CCCC1)N1CC[C@@](O)(CN2CCOCC2)C1 ZINC000257312950 190032165 /nfs/dbraw/zinc/03/21/65/190032165.db2.gz UQJSYMXWPDMGFX-MRXNPFEDSA-N 0 0 296.411 0.862 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2ccncc2)CC[C@@H]1O ZINC000257315830 190033010 /nfs/dbraw/zinc/03/30/10/190033010.db2.gz VCXVZYLEVOHJFP-STQMWFEESA-N 0 0 277.324 0.183 40 0 CCABRN CNc1cc([C@H]2CCCN2S(=O)(=O)N(C)C)nc(C)n1 ZINC000257319996 190033314 /nfs/dbraw/zinc/03/33/14/190033314.db2.gz VUXOMNPNZISRJS-LLVKDONJSA-N 0 0 299.400 0.770 40 0 CCABRN CCc1noc(CCC(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 ZINC000257329359 190034535 /nfs/dbraw/zinc/03/45/35/190034535.db2.gz XJOORKIJGWYULF-GPCCPHFNSA-N 0 0 297.355 0.297 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@H](Cc2cc[nH]n2)C1 ZINC000257327731 190035098 /nfs/dbraw/zinc/03/50/98/190035098.db2.gz XCMFUHZGMNDEPG-CYBMUJFWSA-N 0 0 292.383 0.523 40 0 CCABRN O=C(c1cncs1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257339139 296292131 /nfs/dbraw/zinc/29/21/31/296292131.db2.gz ZAIZMMKXBWOTFQ-JQWIXIFHSA-N 0 0 268.338 0.899 40 0 CCABRN CCOC[C@H]1Cn2nccc2CN(S(=O)(=O)C2CC2)C1 ZINC000096188955 256817965 /nfs/dbraw/zinc/81/79/65/256817965.db2.gz SCNNZOKVCIDPOU-LLVKDONJSA-N 0 0 299.396 0.844 40 0 CCABRN O=C(NC1CC1)[C@@H]1C[C@]12CCN(C(=O)c1ccno1)C2 ZINC000096227600 256828255 /nfs/dbraw/zinc/82/82/55/256828255.db2.gz OZYHXOLMPVICFU-HZMBPMFUSA-N 0 0 275.308 0.805 40 0 CCABRN CCOCc1nnc2n1CCN(c1ccc(C)nn1)CC2 ZINC000096259194 256837107 /nfs/dbraw/zinc/83/71/07/256837107.db2.gz DZILGSQGLBHXLH-UHFFFAOYSA-N 0 0 288.355 0.976 40 0 CCABRN COCC(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000024384886 388807746 /nfs/dbraw/zinc/80/77/46/388807746.db2.gz ZPTGKUQJXUHKNV-UHFFFAOYSA-N 0 0 269.297 0.975 40 0 CCABRN COC[C@H](OC)[C@H]1O[C@@H](OC)[C@@H](OC)[C@H]1OC ZINC000004829150 388760479 /nfs/dbraw/zinc/76/04/79/388760479.db2.gz MWCGWFVDFLEGFY-HPENLJRUSA-N 0 0 250.291 0.049 40 0 CCABRN COC(=O)[C@H]1C[C@]2(C)C[C@@](C)(C[C@H](C(=O)OC)C2=O)C1=O ZINC000005030028 388761287 /nfs/dbraw/zinc/76/12/87/388761287.db2.gz JVFSSAWZIPKBLE-PVFTVIPPSA-N 0 0 296.319 0.913 40 0 CCABRN O=C1c2ccccc2[C@@]2(O)OC(=O)[C@@H]3CCCN3N12 ZINC000005015069 388761639 /nfs/dbraw/zinc/76/16/39/388761639.db2.gz NMDDAIMQDGFEGR-GXFFZTMASA-N 0 0 260.249 0.181 40 0 CCABRN CC(C)[C@@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368566 388762817 /nfs/dbraw/zinc/76/28/17/388762817.db2.gz JQPCUQINUOOTDL-SSRBZLIGSA-N 0 0 264.325 0.527 40 0 CCABRN Cc1cc2c(o1)c1cnn(CC(=O)N(C)C)c(=O)c1n2C ZINC000012183602 388779922 /nfs/dbraw/zinc/77/99/22/388779922.db2.gz LIPGGIDRMLDGJB-UHFFFAOYSA-N 0 0 288.307 0.878 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1C ZINC000013670872 388786956 /nfs/dbraw/zinc/78/69/56/388786956.db2.gz SKNYHBFNIZUPIJ-UHFFFAOYSA-N 0 0 298.364 0.466 40 0 CCABRN COC(=O)[C@]12C=CC(=O)O[C@@H]1CC1(CC2)OCCO1 ZINC000016940329 388790901 /nfs/dbraw/zinc/79/09/01/388790901.db2.gz GDLANPQWVNCJED-SKDRFNHKSA-N 0 0 268.265 0.554 40 0 CCABRN O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC1CC1 ZINC000036105185 388838437 /nfs/dbraw/zinc/83/84/37/388838437.db2.gz PCXFQMGUACTSCR-UHFFFAOYSA-N 0 0 288.756 0.897 40 0 CCABRN CN1CCN(S(=O)(=O)Cc2cccc(N)c2)CC1 ZINC000037052896 388845479 /nfs/dbraw/zinc/84/54/79/388845479.db2.gz IFDAQUPEXDSJEB-UHFFFAOYSA-N 0 0 269.370 0.346 40 0 CCABRN Nc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 ZINC000072210773 388960827 /nfs/dbraw/zinc/96/08/27/388960827.db2.gz ZTRXREDKBKNPPT-UHFFFAOYSA-N 0 0 277.733 0.338 40 0 CCABRN CNC(=O)[C@]1(C)CN(c2cc(C)ncn2)CCO1 ZINC000072379626 388961419 /nfs/dbraw/zinc/96/14/19/388961419.db2.gz MCKLDCWURGMWGV-LBPRGKRZSA-N 0 0 250.302 0.126 40 0 CCABRN Nc1nc([C@H]2CCCN(c3cnccn3)C2)cc(=O)[nH]1 ZINC000072380905 388961769 /nfs/dbraw/zinc/96/17/69/388961769.db2.gz MSADDAXRAMOZQR-VIFPVBQESA-N 0 0 272.312 0.526 40 0 CCABRN Cc1ccc(N2CCN(C(C)C)[C@H](C(N)=O)C2)nn1 ZINC000072369147 388961906 /nfs/dbraw/zinc/96/19/06/388961906.db2.gz RXEWIJCEEGQQNH-NSHDSACASA-N 0 0 263.345 0.169 40 0 CCABRN COC(=O)c1ccncc1C(C(=O)OC)C(=O)OC ZINC000079045942 388993098 /nfs/dbraw/zinc/99/30/98/388993098.db2.gz OGUIHFQQYZSYLH-UHFFFAOYSA-N 0 0 267.237 0.298 40 0 CCABRN O=C([C@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096184849 389047865 /nfs/dbraw/zinc/04/78/65/389047865.db2.gz SQSMXCXBAJTWOP-XQQFMLRXSA-N 0 0 288.351 0.693 40 0 CCABRN Cc1ccc(N2CC[C@H]3O[C@@H](C(=O)N(C)C)CC[C@H]32)nn1 ZINC000096187233 389048138 /nfs/dbraw/zinc/04/81/38/389048138.db2.gz ONLWUBPDTXBHIC-JHJVBQTASA-N 0 0 290.367 1.000 40 0 CCABRN NC(=O)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21 ZINC000096185952 389048452 /nfs/dbraw/zinc/04/84/52/389048452.db2.gz FYPDAYQXJSWTJL-HGNGGELXSA-N 0 0 296.352 0.183 40 0 CCABRN COCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21 ZINC000096199048 389050104 /nfs/dbraw/zinc/05/01/04/389050104.db2.gz DRANTEZLCUHFNN-UHFFFAOYSA-N 0 0 299.396 0.618 40 0 CCABRN Cc1cnc(C(=O)N2CC[C@H](O)[C@@H]2Cc2cccnc2)cn1 ZINC000096200443 389051377 /nfs/dbraw/zinc/05/13/77/389051377.db2.gz SDLIKJPXGHXAJW-GJZGRUSLSA-N 0 0 298.346 0.998 40 0 CCABRN CCN1C(=O)CCC12CCN(S(=O)(=O)C1CC1)CC2 ZINC000096228025 389053943 /nfs/dbraw/zinc/05/39/43/389053943.db2.gz UFABWKZPNFYQMV-UHFFFAOYSA-N 0 0 286.397 0.956 40 0 CCABRN Cn1ccc(C(=O)N2CC[C@]3(CCN3c3ncccn3)C2)n1 ZINC000096228700 389054371 /nfs/dbraw/zinc/05/43/71/389054371.db2.gz ZVPOMBHKFQDLGT-HNNXBMFYSA-N 0 0 298.350 0.705 40 0 CCABRN O=C(CCO)N1C[C@@H]2C(=O)N(c3ccccc3)C[C@@H]2C1 ZINC000096245262 389056020 /nfs/dbraw/zinc/05/60/20/389056020.db2.gz UKPXOJXILGGTBD-AAEUAGOBSA-N 0 0 274.320 0.490 40 0 CCABRN Cn1ccnc1CN1C[C@@H]2C(=O)N(c3cccnc3)C[C@@H]2C1 ZINC000096245181 389056425 /nfs/dbraw/zinc/05/64/25/389056425.db2.gz QNDHHDBHJGHCNL-JSGCOSHPSA-N 0 0 297.362 0.910 40 0 CCABRN COCCN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21 ZINC000096246454 389057232 /nfs/dbraw/zinc/05/72/32/389057232.db2.gz WHVIVMVGJOSTCI-OLZOCXBDSA-N 0 0 296.392 0.920 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(C)cc1 ZINC000096521977 389063995 /nfs/dbraw/zinc/06/39/95/389063995.db2.gz BOEIQCJTIXXYQZ-RYUDHWBXSA-N 0 0 258.339 0.824 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(OC)cc1 ZINC000096522048 389064122 /nfs/dbraw/zinc/06/41/22/389064122.db2.gz RCDPSHRAFSNHIO-VXGBXAGGSA-N 0 0 274.338 0.524 40 0 CCABRN CC(C)(C)OC(=O)CN[C@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000098181603 389070472 /nfs/dbraw/zinc/07/04/72/389070472.db2.gz AAIVPTPBNOYPFV-JTQLQIEISA-N 0 0 272.345 0.467 40 0 CCABRN CN1CC2(CCC1=O)CCN(S(=O)(=O)C1CC1)CC2 ZINC000108536377 389098250 /nfs/dbraw/zinc/09/82/50/389098250.db2.gz BNSZVACNDJKBTJ-UHFFFAOYSA-N 0 0 286.397 0.813 40 0 CCABRN CCC[C@@H](C)NC(=O)CN(C)S(=O)(=O)CC ZINC000225959501 389147486 /nfs/dbraw/zinc/14/74/86/389147486.db2.gz JBXJZZSTNXWSBB-SECBINFHSA-N 0 0 250.364 0.573 40 0 CCABRN CNC(=O)[C@]1(C)CN(Cc2nccs2)CCO1 ZINC000205678764 389130239 /nfs/dbraw/zinc/13/02/39/389130239.db2.gz GDDDSULORBDEFH-NSHDSACASA-N 0 0 255.343 0.480 40 0 CCABRN OC1(CN2CCOC[C@H]2c2cc[nH]n2)CCOCC1 ZINC000257253123 389269570 /nfs/dbraw/zinc/26/95/70/389269570.db2.gz JXQXYHPGCYOZAE-LBPRGKRZSA-N 0 0 267.329 0.325 40 0 CCABRN CC(C)N1CCN(C(=O)c2ccc(F)cc2)C[C@H]1C(N)=O ZINC000257327976 389269872 /nfs/dbraw/zinc/26/98/72/389269872.db2.gz XDQGOCBSOOWIQY-ZDUSSCGKSA-N 0 0 293.342 0.846 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1C ZINC000408622365 389374594 /nfs/dbraw/zinc/37/45/94/389374594.db2.gz NIBDFCUSRXBWKQ-UHFFFAOYSA-N 0 0 298.364 0.974 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1C ZINC000408604841 389374701 /nfs/dbraw/zinc/37/47/01/389374701.db2.gz IUVAGWBAIREORM-UHFFFAOYSA-N 0 0 286.353 0.614 40 0 CCABRN COCCNC(=O)C(=O)NCCCCc1ccccc1 ZINC000408707880 389374831 /nfs/dbraw/zinc/37/48/31/389374831.db2.gz SFGRKASADUNBAH-UHFFFAOYSA-N 0 0 278.352 0.888 40 0 CCABRN CCNC(=O)C(=O)NCc1ccc(OCC)cc1 ZINC000408707886 389375209 /nfs/dbraw/zinc/37/52/09/389375209.db2.gz MKPDYWLAVOKCHX-UHFFFAOYSA-N 0 0 250.298 0.838 40 0 CCABRN CCn1nc(Br)c(S(N)(=O)=O)c1C ZINC000408716691 389375656 /nfs/dbraw/zinc/37/56/56/389375656.db2.gz PUBIGVDDHICLBK-UHFFFAOYSA-N 0 0 268.136 0.621 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)NC[C@@H](C)O)cc1 ZINC000408708400 389375802 /nfs/dbraw/zinc/37/58/02/389375802.db2.gz ZBNLSMOHIUTMEN-SNVBAGLBSA-N 0 0 280.324 0.199 40 0 CCABRN CO[C@H]1CCCC[C@@H]1NC(=O)N1CCN2CCOC[C@H]2C1 ZINC000333022987 389402331 /nfs/dbraw/zinc/40/23/31/389402331.db2.gz AIZUHERZMAJITO-RDBSUJKOSA-N 0 0 297.399 0.670 40 0 CCABRN Cc1c(C(=O)N2CCC[C@@H]2C(=O)NC(C)C)cnn1C ZINC000644149472 390148164 /nfs/dbraw/zinc/14/81/64/390148164.db2.gz UFNATADDHJVUTK-GFCCVEGCSA-N 0 0 278.356 0.858 40 0 CCABRN COC(=O)COC(=O)c1snnc1-c1coc(C)n1 ZINC000223862045 533538019 /nfs/dbraw/zinc/53/80/19/533538019.db2.gz JUCLUFQLSZGCGK-UHFFFAOYSA-N 0 0 283.265 0.831 40 0 CCABRN CC[C@H](C(=O)[O-])[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000191426428 130234835 /nfs/dbraw/zinc/23/48/35/130234835.db2.gz KOFAJUJVGOXUFL-GFCCVEGCSA-N 0 0 283.372 0.090 40 0 CCABRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000217359551 285833404 /nfs/dbraw/zinc/83/34/04/285833404.db2.gz DCAKIWRRWIMBKS-WDEREUQCSA-N 0 0 290.385 0.384 40 0 CCABRN CCOC(=O)[C@@H]1CC(OC)(OC)CN1C(=O)OCC ZINC000004972495 170047367 /nfs/dbraw/zinc/04/73/67/170047367.db2.gz SJNOEOPOGSXOBN-VIFPVBQESA-N 0 0 275.301 0.769 40 0 CCABRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000004984254 170049117 /nfs/dbraw/zinc/04/91/17/170049117.db2.gz QAGMBTAACMQRSS-GMTAPVOTSA-N 0 0 260.242 0.159 40 0 CCABRN Cc1cc(C)nc(SCC(=O)NCCCO)n1 ZINC000005537610 170110289 /nfs/dbraw/zinc/11/02/89/170110289.db2.gz LUGHLSHUPZYUMM-UHFFFAOYSA-N 0 0 255.343 0.684 40 0 CCABRN CO[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000005722389 170133316 /nfs/dbraw/zinc/13/33/16/170133316.db2.gz UKHJYNJLXQXFTI-RGCYKPLRSA-N 0 0 268.309 0.685 40 0 biogenic,in-vitro CCABRN C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCO ZINC000006046565 170171596 /nfs/dbraw/zinc/17/15/96/170171596.db2.gz AIYWRDXOYBRVAV-HXTFMFRQSA-N 0 0 294.395 0.816 40 0 CCABRN [NH3+][C@@H](CC1=CS(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000006582915 170215632 /nfs/dbraw/zinc/21/56/32/170215632.db2.gz GLRBRIJNUUFMIE-VIFPVBQESA-N 0 0 253.279 0.617 40 0 CCABRN CCOc1ccccc1NC(=O)C(=O)N[C@H](CC)CO ZINC000008078593 170317880 /nfs/dbraw/zinc/31/78/80/170317880.db2.gz RHWQYRATINUFMM-SNVBAGLBSA-N 0 0 280.324 0.911 40 0 CCABRN CC(C)CCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000008581200 170342014 /nfs/dbraw/zinc/34/20/14/170342014.db2.gz FFGSDBQBVBARAJ-UHFFFAOYSA-N 0 0 250.302 0.549 40 0 CCABRN Nc1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1 ZINC000008615015 170342816 /nfs/dbraw/zinc/34/28/16/170342816.db2.gz BSCJQUSMOYZTPE-UHFFFAOYSA-N 0 0 276.687 0.799 40 0 CCABRN CCN(CC)C(=O)CSc1nc(N)nc2nc[nH]c21 ZINC000008615322 170343108 /nfs/dbraw/zinc/34/31/08/170343108.db2.gz ZZTBEYMPFXASCI-UHFFFAOYSA-N 0 0 280.357 0.896 40 0 CCABRN Cc1cc(C)n([C@@H](C)CNC(=O)c2nonc2N)n1 ZINC000019573215 170827696 /nfs/dbraw/zinc/82/76/96/170827696.db2.gz KTNNWHBJODPGTJ-QMMMGPOBSA-N 0 0 264.289 0.456 40 0 CCABRN CN(C)C(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000022273055 171383651 /nfs/dbraw/zinc/38/36/51/171383651.db2.gz OBHUYADUEPIDRY-UHFFFAOYSA-N 0 0 256.327 0.541 40 0 CCABRN CN(CC(=O)Nc1cc(F)ccc1F)S(C)(=O)=O ZINC000022606748 171393711 /nfs/dbraw/zinc/39/37/11/171393711.db2.gz UWTJXJHDUHWMIS-UHFFFAOYSA-N 0 0 278.280 0.795 40 0 CCABRN CCc1c2nnc(SCC(N)=O)n2c(N)nc1C ZINC000035315126 172122612 /nfs/dbraw/zinc/12/26/12/172122612.db2.gz WISFQGFZMOTJEM-UHFFFAOYSA-N 0 0 266.330 0.155 40 0 CCABRN COc1ccc(NC(=O)C[C@@H](NCC[NH3+])C(=O)[O-])cc1 ZINC000039715043 174171536 /nfs/dbraw/zinc/17/15/36/174171536.db2.gz PEZKUALFVLADAM-LLVKDONJSA-N 0 0 281.312 0.025 40 0 CCABRN CCN(CC(N)=O)S(=O)(=O)c1cc(C)ccc1OC ZINC000039985463 174181693 /nfs/dbraw/zinc/18/16/93/174181693.db2.gz RCQDCGVQEWGPPQ-UHFFFAOYSA-N 0 0 286.353 0.500 40 0 CCABRN CC(C)OC(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040166650 174198250 /nfs/dbraw/zinc/19/82/50/174198250.db2.gz ISOSXGZYCYZKKJ-SECBINFHSA-N 0 0 251.373 0.863 40 0 CCABRN CC(C)(C)NC(=S)NC[C@H]1CCS(=O)(=O)C1 ZINC000040167506 174199011 /nfs/dbraw/zinc/19/90/11/174199011.db2.gz HIQSICZUODJJDS-MRVPVSSYSA-N 0 0 264.416 0.684 40 0 CCABRN O=c1c2nnc3ccnn3c2ccn1Cc1ccccn1 ZINC000040388130 174251775 /nfs/dbraw/zinc/25/17/75/174251775.db2.gz CJVGQQSYXMPOPT-UHFFFAOYSA-N 0 0 278.275 0.883 40 0 CCABRN CC(C)(CO)n1ccc2c(nnc3ccnn32)c1=O ZINC000040388013 174251935 /nfs/dbraw/zinc/25/19/35/174251935.db2.gz MFFWUFGJQRKXLD-UHFFFAOYSA-N 0 0 259.269 0.167 40 0 CCABRN OCC(CO)(CO)c1ccc(Br)cc1 ZINC000040443011 174263561 /nfs/dbraw/zinc/26/35/61/174263561.db2.gz PTFBRTJXVDPNFS-UHFFFAOYSA-N 0 0 261.115 0.664 40 0 CCABRN O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1cc[nH]n1 ZINC000044921809 175277003 /nfs/dbraw/zinc/27/70/03/175277003.db2.gz YKBXXUSMICGYEE-KXUCPTDWSA-N 0 0 260.297 0.677 40 0 CCABRN C[C@@H](NS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 ZINC000049334860 175473170 /nfs/dbraw/zinc/47/31/70/175473170.db2.gz VKWIADCIMLBMCI-MRVPVSSYSA-N 0 0 277.367 0.700 40 0 CCABRN CCS(=O)(=O)N1CCC(c2nc(C)no2)CC1 ZINC000049336322 175473257 /nfs/dbraw/zinc/47/32/57/175473257.db2.gz YCRLXTZZEYSJOJ-UHFFFAOYSA-N 0 0 259.331 0.907 40 0 CCABRN CCN1CCN(S(=O)(=O)c2cnn(C(C)C)c2)CC1 ZINC000072239277 176347259 /nfs/dbraw/zinc/34/72/59/176347259.db2.gz ASMRWVCEWQMHMG-UHFFFAOYSA-N 0 0 286.401 0.790 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2coc(C)n2)CCN1C(C)C ZINC000072350936 176373566 /nfs/dbraw/zinc/37/35/66/176373566.db2.gz KXCNZOHGQZGIRI-LBPRGKRZSA-N 0 0 294.355 0.264 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)Cc2ccccc2)CCO1 ZINC000072355816 176374879 /nfs/dbraw/zinc/37/48/79/176374879.db2.gz XMKGJFPQYUZGOW-HNNXBMFYSA-N 0 0 276.336 0.593 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@H]2c2ccnc(N)n2)n1 ZINC000072364225 176378665 /nfs/dbraw/zinc/37/86/65/176378665.db2.gz WKCSPDPNGFXLJE-NSHDSACASA-N 0 0 272.312 0.770 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCCN1C(=O)CN1CCOCC1 ZINC000072364162 176379040 /nfs/dbraw/zinc/37/90/40/176379040.db2.gz UFYGTANJJFFGSY-GFCCVEGCSA-N 0 0 278.356 0.714 40 0 CCABRN COC(=O)c1cccc([C@H]2CNCCN2C(C)=O)c1 ZINC000072366062 176381051 /nfs/dbraw/zinc/38/10/51/176381051.db2.gz JHCHNFRABLMJJW-CYBMUJFWSA-N 0 0 262.309 0.966 40 0 CCABRN Cc1nccc(N2CCC[C@@H]2CCNS(C)(=O)=O)n1 ZINC000072369093 176383541 /nfs/dbraw/zinc/38/35/41/176383541.db2.gz MOWPDVPLQFYONY-LLVKDONJSA-N 0 0 284.385 0.693 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)n1 ZINC000072368479 176383838 /nfs/dbraw/zinc/38/38/38/176383838.db2.gz OEBSISSLZUWEIE-LBPRGKRZSA-N 0 0 290.367 0.895 40 0 CCABRN COCCn1c2ccc(C(=O)OC)cc2[nH]c1=O ZINC000072373511 176384520 /nfs/dbraw/zinc/38/45/20/176384520.db2.gz KMYLHLPIDKHKFI-UHFFFAOYSA-N 0 0 250.254 0.763 40 0 CCABRN Cc1nccc(C2CN(C(=O)c3cncnc3)C2)n1 ZINC000072385466 176389834 /nfs/dbraw/zinc/38/98/34/176389834.db2.gz NHLOWHHPRRLAOE-UHFFFAOYSA-N 0 0 255.281 0.815 40 0 CCABRN Cn1cnnc1C1(C)CCN(C(=O)c2cnccn2)CC1 ZINC000072385264 176389954 /nfs/dbraw/zinc/38/99/54/176389954.db2.gz NKMOFADFMIGEOW-UHFFFAOYSA-N 0 0 286.339 0.799 40 0 CCABRN CN(C)c1cccc(C[C@H]2COCC[N@H+](CC(=O)[O-])C2)n1 ZINC000072388157 176393196 /nfs/dbraw/zinc/39/31/96/176393196.db2.gz YJLMDWGUWFEWML-GFCCVEGCSA-N 0 0 293.367 0.723 40 0 CCABRN O=C(Cn1ncn2c3ccoc3cc2c1=O)N1CCCC1 ZINC000072397692 176395497 /nfs/dbraw/zinc/39/54/97/176395497.db2.gz WOGFDRVXFDGLIT-UHFFFAOYSA-N 0 0 286.291 0.865 40 0 CCABRN COC(=O)[C@@H](Cc1cn(C)nn1)NC(=O)OC(C)(C)C ZINC000083317364 260302695 /nfs/dbraw/zinc/30/26/95/260302695.db2.gz PDPYKUKNSSUZEC-SECBINFHSA-N 0 0 284.316 0.424 40 0 CCABRN CC(C)n1nccc1CN1CC[C@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257215330 276091847 /nfs/dbraw/zinc/09/18/47/276091847.db2.gz CPPSXBOMJVRGQU-UONOGXRCSA-N 0 0 292.383 0.896 40 0 CCABRN CCN1CCO[C@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21 ZINC000108528632 276393482 /nfs/dbraw/zinc/39/34/82/276393482.db2.gz UHMJACVTSQGQEE-STQMWFEESA-N 0 0 278.356 0.355 40 0 CCABRN CC(=O)NCc1nnn2c1CN(c1ncccn1)CCC2 ZINC000096084708 277038224 /nfs/dbraw/zinc/03/82/24/277038224.db2.gz UPCIDFZZNLUCCO-UHFFFAOYSA-N 0 0 287.327 0.115 40 0 CCABRN CC(C)C(=O)N[C@@H]1C[C@H]2Oc3cccnc3N[C@H]2[C@@H]1O ZINC000257208221 277334486 /nfs/dbraw/zinc/33/44/86/277334486.db2.gz BLEZPGSTTACYMQ-HJQYOEGKSA-N 0 0 277.324 0.529 40 0 CCABRN COc1cc(N2CCc3ncn(C)c(=O)c3CC2)ncn1 ZINC000306143679 277382262 /nfs/dbraw/zinc/38/22/62/277382262.db2.gz YIUYCQDAUHQKGG-UHFFFAOYSA-N 0 0 287.323 0.184 40 0 CCABRN CC(=O)N1CCC[C@H](c2ncncc2S(C)(=O)=O)C1 ZINC000072369474 278020370 /nfs/dbraw/zinc/02/03/70/278020370.db2.gz PQCXUDRRMKGFLZ-JTQLQIEISA-N 0 0 283.353 0.606 40 0 CCABRN CC(=O)O[C@H](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000104393512 278221651 /nfs/dbraw/zinc/22/16/51/278221651.db2.gz DRGGRGCCCZZWAL-MIMYLULJSA-N 0 0 251.282 0.889 40 0 CCABRN C[C@H]1CC(=O)c2cnc3c(c(=O)[nH]c(=O)n3C)c2C1 ZINC000019818745 278322659 /nfs/dbraw/zinc/32/26/59/278322659.db2.gz RPCRJDXGDKIODJ-ZCFIWIBFSA-N 0 0 259.265 0.387 40 0 CCABRN Cn1cc(/C=c2/sc3n(c2=O)CCN=3)c2ccccc21 ZINC000005372424 279324868 /nfs/dbraw/zinc/32/48/68/279324868.db2.gz ISOCDAKEYQCCKK-MDWZMJQESA-N 0 0 283.356 0.864 40 0 CCABRN O=C(c1csnn1)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000096081302 280237840 /nfs/dbraw/zinc/23/78/40/280237840.db2.gz YMJJLCVLWCGKEQ-MNOVXSKESA-N 0 0 292.364 0.764 40 0 CCABRN CC1(C)C[C@@H]2[C@H](C1)[C@H](O)C1=C(C[C@]2(C)O)C(=O)O[C@H]1O ZINC000253387545 281332314 /nfs/dbraw/zinc/33/23/14/281332314.db2.gz MWDNWQAVYQDZQI-RKDJDTAZSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@H]21 ZINC000096066327 289004218 /nfs/dbraw/zinc/00/42/18/289004218.db2.gz HVSQGHIYWWGIAY-FRRDWIJNSA-N 0 0 290.367 0.796 40 0 CCABRN Cn1cccc1C(=O)N1CC[C@H]([NH+](C)C)C[C@@H]1C(=O)[O-] ZINC000096068943 289385401 /nfs/dbraw/zinc/38/54/01/289385401.db2.gz IRICEMHQXNCVOQ-CMPLNLGQSA-N 0 0 279.340 0.645 40 0 CCABRN Cc1nc(Br)sc1S(N)(=O)=O ZINC000225767433 293155744 /nfs/dbraw/zinc/15/57/44/293155744.db2.gz QTDILKMDQPEABW-UHFFFAOYSA-N 0 0 257.134 0.861 40 0 CCABRN Cc1ocnc1C(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257269399 294054639 /nfs/dbraw/zinc/05/46/39/294054639.db2.gz MPURJYNZPDLMDQ-SNVBAGLBSA-N 0 0 262.269 0.920 40 0 CCABRN Nc1cc(-c2ccco2)nn(CC(=O)N2CCCC2)c1=O ZINC000072398192 327110247 /nfs/dbraw/zinc/11/02/47/327110247.db2.gz NPOWHJCNBKERQO-UHFFFAOYSA-N 0 0 288.307 0.708 40 0 CCABRN CCNC(=O)CCc1ccc(S(=O)(=O)NC)cc1 ZINC000069526439 521736064 /nfs/dbraw/zinc/73/60/64/521736064.db2.gz BXWUDUGTHIVKMR-UHFFFAOYSA-N 0 0 270.354 0.663 40 0 CCABRN CC(C)(C)OC(=O)N[C@H]1CCCN(c2n[nH]c(N)n2)C1 ZINC000575415088 545102325 /nfs/dbraw/zinc/10/23/25/545102325.db2.gz PAFZXAKMWMXZJN-QMMMGPOBSA-N 0 0 282.348 0.880 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)NCCOC)cc1 ZINC000408706815 528437559 /nfs/dbraw/zinc/43/75/59/528437559.db2.gz FCRKPRCFMBNCSN-UHFFFAOYSA-N 0 0 280.324 0.464 40 0 CCABRN COc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218073928 536947568 /nfs/dbraw/zinc/94/75/68/536947568.db2.gz HIRMSIAHMJIOFI-NWDGAFQWSA-N 0 0 286.349 0.177 40 0 CCABRN COCC(=O)N1CCn2c(Cn3cncn3)cnc2[C@H]1C ZINC000096062118 185083083 /nfs/dbraw/zinc/08/30/83/185083083.db2.gz RFOQPLBEGSLISW-SNVBAGLBSA-N 0 0 290.327 0.073 40 0 CCABRN COC[C@@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21 ZINC000096068368 185085306 /nfs/dbraw/zinc/08/53/06/185085306.db2.gz OXUZBWRGSWIHHB-LBPRGKRZSA-N 0 0 275.356 0.899 40 0 CCABRN O=C(NCc1cc(=O)n2c(n1)CNCCC2)N1CCCC1 ZINC000096068124 185085489 /nfs/dbraw/zinc/08/54/89/185085489.db2.gz IUGFPZQWJKQTRF-UHFFFAOYSA-N 0 0 291.355 0.042 40 0 CCABRN CNC(=O)[C@@H]1CCO[C@@H]2CCN(C(=O)N3CCCC3)C[C@@H]21 ZINC000096043469 349616498 /nfs/dbraw/zinc/61/64/98/349616498.db2.gz JDJXFVHGQZEYJW-JHJVBQTASA-N 0 0 295.383 0.675 40 0 CCABRN c1ccc(CN2C[C@@H]3[C@H](C2)OCCN3c2ncccn2)nc1 ZINC000096054433 349616597 /nfs/dbraw/zinc/61/65/97/349616597.db2.gz PRFNCZPWTQXUDL-CABCVRRESA-N 0 0 297.362 0.961 40 0 CCABRN CCC[NH+]1CCN(c2ncc(C(=O)[O-])cn2)CC1 ZINC000096511723 349620173 /nfs/dbraw/zinc/62/01/73/349620173.db2.gz YHWJUGAIDDCHKF-UHFFFAOYSA-N 0 0 250.302 0.707 40 0 CCABRN CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O2 ZINC000004933590 295672464 /nfs/dbraw/zinc/67/24/64/295672464.db2.gz BQYLMXPFIILQFA-XCNJGVODSA-N 0 0 276.310 0.651 40 0 CCABRN OC[C@H]1COCc2c1cnn2CC1CCOCC1 ZINC000306134078 201843101 /nfs/dbraw/zinc/84/31/01/201843101.db2.gz NDBBITUUSVMZGH-NSHDSACASA-N 0 0 252.314 0.916 40 0 CCABRN CCOc1ccccc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468657 179073888 /nfs/dbraw/zinc/07/38/88/179073888.db2.gz BPLBDNPYPXFBPZ-NQBHXWOUSA-N 0 0 279.336 0.947 40 0 CCABRN CCOC(=O)Cn1c(=O)c2ccccc2n(CC)c1=O ZINC000000048143 347937193 /nfs/dbraw/zinc/93/71/93/347937193.db2.gz AEMVBHMECZMXQQ-UHFFFAOYSA-N 0 0 276.292 0.746 40 0 CCABRN CN1CCN(CC(=O)NCC2CCCCC2)CC1 ZINC000001367349 347953997 /nfs/dbraw/zinc/95/39/97/347953997.db2.gz FJYJXAPLSWPXAC-UHFFFAOYSA-N 0 0 253.390 0.930 40 0 CCABRN CNc1c(C(=O)Nc2ccccc2)c(=O)n(C)c(=O)n1C ZINC000001563207 347956133 /nfs/dbraw/zinc/95/61/33/347956133.db2.gz AKILWJZVEACXRY-UHFFFAOYSA-N 0 0 288.307 0.378 40 0 CCABRN CCOC(=O)[C@H](CO)NC(=O)c1cnc2ccccc2c1 ZINC000001612214 347958107 /nfs/dbraw/zinc/95/81/07/347958107.db2.gz ATKWVTJZXZPDIV-ZDUSSCGKSA-N 0 0 288.303 0.889 40 0 CCABRN CCOC(=O)C(=O)Nc1ccc(C(=O)OCC)o1 ZINC000001705035 347960542 /nfs/dbraw/zinc/96/05/42/347960542.db2.gz ISWVRVIZEWXYQA-UHFFFAOYSA-N 0 0 255.226 0.958 40 0 CCABRN COc1cc(C(=O)CO)cc(OC)c1OC(C)=O ZINC000001704820 347960779 /nfs/dbraw/zinc/96/07/79/347960779.db2.gz MCDLJYCROCMVNF-UHFFFAOYSA-N 0 0 254.238 0.804 40 0 CCABRN C[C@@H]1CCc2nc(N)nc(CC3CC(=O)NC(=O)C3)c2C1 ZINC000001716409 347961602 /nfs/dbraw/zinc/96/16/02/347961602.db2.gz LQAPHWCVKROGDW-MRVPVSSYSA-N 0 0 288.351 0.779 40 0 CCABRN COCCOCCOCCOCCOCCOC ZINC000004530388 347996634 /nfs/dbraw/zinc/99/66/34/347996634.db2.gz DMDPGPKXQDIQQG-UHFFFAOYSA-N 0 0 266.334 0.346 40 0 in-vivo CCABRN CCc1nnc(NC(=O)CSc2nncn2N)s1 ZINC000004538701 347996934 /nfs/dbraw/zinc/99/69/34/347996934.db2.gz ICGYOXHILNSAJK-UHFFFAOYSA-N 0 0 285.358 0.137 40 0 CCABRN COc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1O ZINC000008112330 348010431 /nfs/dbraw/zinc/01/04/31/348010431.db2.gz YKQQUNCBEYTNOH-YWEYNIOJSA-N 0 0 261.237 0.503 40 0 CCABRN CC(C)CSc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000013284631 348026221 /nfs/dbraw/zinc/02/62/21/348026221.db2.gz XEUKJLLLEINWBP-UHFFFAOYSA-N 0 0 268.342 0.708 40 0 CCABRN CCCCn1c(NCCCO)nc2c1c(=O)[nH]c(=O)n2C ZINC000003124486 347978062 /nfs/dbraw/zinc/97/80/62/347978062.db2.gz XMCBAWPUGFPDFG-UHFFFAOYSA-N 0 0 295.343 0.018 40 0 CCABRN Cc1cc(NC(=O)CN2CCC[C@@]2(C)C(=O)N(C)C)no1 ZINC000019746765 348069242 /nfs/dbraw/zinc/06/92/42/348069242.db2.gz VZFPMQMKFSNVDM-AWEZNQCLSA-N 0 0 294.355 0.864 40 0 CCABRN CCn1cncc1C(=O)N1CCC[C@@](C)(C(=O)NC)C1 ZINC000019746674 348069312 /nfs/dbraw/zinc/06/93/12/348069312.db2.gz UGIHJVHWMBTMOT-CQSZACIVSA-N 0 0 278.356 0.891 40 0 CCABRN Cc1ncc(C(=O)NCCN2CCOCC2)c(C)n1 ZINC000019937135 348073932 /nfs/dbraw/zinc/07/39/32/348073932.db2.gz LAXGAVFIDXWBAU-UHFFFAOYSA-N 0 0 264.329 0.155 40 0 CCABRN COC1=CC=C2Nc3nc(N)[nH]c(=O)c3S[C@@H]2N1 ZINC000016941269 348051020 /nfs/dbraw/zinc/05/10/20/348051020.db2.gz DIWCYULTZUZEET-VIFPVBQESA-N 0 0 265.298 0.171 40 0 CCABRN O=Cc1ccc(OC(=O)C[C@@H]2NC(=O)NC2=O)cc1 ZINC000016754228 348051090 /nfs/dbraw/zinc/05/10/90/348051090.db2.gz NRYKKQPQUZFQKG-VIFPVBQESA-N 0 0 262.221 0.003 40 0 CCABRN Nc1ccn(CCOC(=O)c2ccccc2)c(=O)n1 ZINC000016957462 348051930 /nfs/dbraw/zinc/05/19/30/348051930.db2.gz LYHLMJBEGDMHSX-UHFFFAOYSA-N 0 0 259.265 0.683 40 0 CCABRN COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O ZINC000017970590 348056433 /nfs/dbraw/zinc/05/64/33/348056433.db2.gz ONQGDCDWHZJBRV-MPZDIEGVSA-N 0 0 299.282 0.916 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n([C@@H](C)C(N)=O)n2)o1 ZINC000019216705 348058055 /nfs/dbraw/zinc/05/80/55/348058055.db2.gz QRGQAGWAPQRFRW-ZETCQYMHSA-N 0 0 262.269 0.440 40 0 CCABRN Cn1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)n1 ZINC000028234729 348105651 /nfs/dbraw/zinc/10/56/51/348105651.db2.gz VEOBAYFDKVWZKW-UHFFFAOYSA-N 0 0 299.294 0.413 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000037840713 348212411 /nfs/dbraw/zinc/21/24/11/348212411.db2.gz AHQKFBKPHMLDDE-SECBINFHSA-N 0 0 281.341 0.701 40 0 CCABRN O=C1CNC(=O)N1Cc1ccccc1Cn1ccnc1 ZINC000348019818 137369026 /nfs/dbraw/zinc/36/90/26/137369026.db2.gz LQDCYLLMGNFPPS-UHFFFAOYSA-N 0 0 270.292 0.983 40 0 CCABRN CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000068868680 348824479 /nfs/dbraw/zinc/82/44/79/348824479.db2.gz GHGMLISVASYBPM-UHFFFAOYSA-N 0 0 282.321 0.601 40 0 CCABRN CNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 ZINC000072241795 348917127 /nfs/dbraw/zinc/91/71/27/348917127.db2.gz UJRBJCPSHZLPIW-VXGBXAGGSA-N 0 0 266.272 0.470 40 0 CCABRN O=C(Cn1cnc2ccccc21)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162201 349025739 /nfs/dbraw/zinc/02/57/39/349025739.db2.gz XEAMJJQQGNHNNQ-CABZTGNLSA-N 0 0 271.276 0.563 40 0 CCABRN O=C1CNC(=O)N1CCCn1c(=O)sc2c1CCCC2 ZINC000131639555 350281383 /nfs/dbraw/zinc/28/13/83/350281383.db2.gz MBOQYTBJJFBPAO-UHFFFAOYSA-N 0 0 295.364 0.731 40 0 CCABRN Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C ZINC000136942137 350430494 /nfs/dbraw/zinc/43/04/94/350430494.db2.gz VFSWYCIABRLYJU-FDYHWXHSSA-N 0 0 253.298 0.154 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@H]32)cc1 ZINC000107799831 186191355 /nfs/dbraw/zinc/19/13/55/186191355.db2.gz WTJWPJQYWHVKPF-VXGBXAGGSA-N 0 0 280.349 0.647 40 0 CCABRN O=C(C1CCOCC1)N1CCC[C@]2(CCNC2=O)CC1 ZINC000108526832 186220900 /nfs/dbraw/zinc/22/09/00/186220900.db2.gz VNIMOVTURFUYFE-HNNXBMFYSA-N 0 0 280.368 0.932 40 0 CCABRN CCOC(=O)C(F)(F)S(=O)(=O)c1nccn1C ZINC000217575236 351949160 /nfs/dbraw/zinc/94/91/60/351949160.db2.gz BLGZGDJMUCISLM-UHFFFAOYSA-N 0 0 268.241 0.350 40 0 CCABRN COc1ccc([C@H]2[C@H](CO)[C@@H]2S(C)(=O)=O)cc1 ZINC000218074997 351954336 /nfs/dbraw/zinc/95/43/36/351954336.db2.gz FMSYCNRTEWMSMN-SRVKXCTJSA-N 0 0 256.323 0.814 40 0 CCABRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218540002 351959648 /nfs/dbraw/zinc/95/96/48/351959648.db2.gz JCGXZSDWZYIQHX-BZPMIXESSA-N 0 0 297.376 0.789 40 0 CCABRN COc1c2c(cc(OC[C@H](O)C(C)(C)O)c1C)C(=O)NC2 ZINC000225461195 352006653 /nfs/dbraw/zinc/00/66/53/352006653.db2.gz FWZSWYCCQVYQJG-LBPRGKRZSA-N 0 0 295.335 0.758 40 0 biogenic,in-vitro CCABRN Cc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c(C)c1 ZINC000225962081 352018659 /nfs/dbraw/zinc/01/86/59/352018659.db2.gz AAXJKUIWOIKXLO-UHFFFAOYSA-N 0 0 299.396 0.980 40 0 CCABRN CCOC(=O)CN1[C@H]2C[C@H](O)C[C@@H]1C[C@@H](C(=O)OCC)C2 ZINC000245224409 352317012 /nfs/dbraw/zinc/31/70/12/352317012.db2.gz WCDRGGYHUBTALP-WNGYAQOMSA-N 0 0 299.367 0.717 40 0 CCABRN CC[C@@H](C(=O)N=c1nc[nH]n1C(C)(C)C)N1CCCC1=O ZINC000330444254 354361327 /nfs/dbraw/zinc/36/13/27/354361327.db2.gz WPBCVFMUXUDBQS-JTQLQIEISA-N 0 0 293.371 0.795 40 0 CCABRN CN1CCN(C(=O)C(C)(C)n2cccn2)CCC1=O ZINC000619063048 366178813 /nfs/dbraw/zinc/17/88/13/366178813.db2.gz OCXCKUFGOUCEOR-UHFFFAOYSA-N 0 0 264.329 0.309 40 0 CCABRN COC(=O)C[C@@H]1CCC2(OCCO2)[C@@]1(C)C(=O)OC ZINC000005809879 291114885 /nfs/dbraw/zinc/11/48/85/291114885.db2.gz PHRYXGMMIMYDCT-JOYOIKCWSA-N 0 0 272.297 0.882 40 0 CCABRN CCNc1cc(-c2ccncc2)nc(N[C@@H](C)CO)n1 ZINC000328984876 202140238 /nfs/dbraw/zinc/14/02/38/202140238.db2.gz HPUQMIQHSWXANF-JTQLQIEISA-N 0 0 273.340 0.607 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(C(=O)[C@@H]1CCCS1)C2 ZINC000585094694 359246177 /nfs/dbraw/zinc/24/61/77/359246177.db2.gz HUVCRLBIEIZKMM-CABZTGNLSA-N 0 0 281.381 0.561 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)C(C)C)Cc2cncn21 ZINC000585095954 359248063 /nfs/dbraw/zinc/24/80/63/359248063.db2.gz GUAQGMNCTIXJJI-JTQLQIEISA-N 0 0 250.302 0.168 40 0 CCABRN CO[C@@H]1CO[C@@]2(C1)CCCN(C(=O)[C@H]1[C@@H]3COC[C@@H]31)C2 ZINC000585103525 359249156 /nfs/dbraw/zinc/24/91/56/359249156.db2.gz XMMZOVUYYYYJEM-RLPMIEJPSA-N 0 0 281.352 0.675 40 0 CCABRN CO[C@@H]1CN(C(=O)CO)C[C@]12C[C@H](c1ccccc1)CO2 ZINC000585288199 359261625 /nfs/dbraw/zinc/26/16/25/359261625.db2.gz QVFZLNVOKCTIJL-SQWLQELKSA-N 0 0 291.347 0.779 40 0 CCABRN Cc1nc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)co1 ZINC000585288977 359261686 /nfs/dbraw/zinc/26/16/86/359261686.db2.gz MAONWVLKCGIPCC-CYBMUJFWSA-N 0 0 264.281 0.947 40 0 CCABRN CCCS(=O)(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257234517 283447132 /nfs/dbraw/zinc/44/71/32/283447132.db2.gz GTWNUGOZMBZNAI-QWRGUYRKSA-N 0 0 263.359 0.342 40 0 CCABRN O=C(N[C@H]1CCc2[nH]c(=O)ccc2C1)c1ccc[nH]1 ZINC000096067536 284223700 /nfs/dbraw/zinc/22/37/00/284223700.db2.gz CGRCPXUTOPRUNV-JTQLQIEISA-N 0 0 257.293 0.990 40 0 CCABRN Cn1ccnc1C(=O)N1CCC2(CCC(=O)NC2)CC1 ZINC000248087469 189944783 /nfs/dbraw/zinc/94/47/83/189944783.db2.gz BOIMESSVFOXQGT-UHFFFAOYSA-N 0 0 276.340 0.553 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)c3ncccn3)C2)C1 ZINC000247929689 189942975 /nfs/dbraw/zinc/94/29/75/189942975.db2.gz FMTAGTFURWOQNU-SECBINFHSA-N 0 0 265.338 0.823 40 0 CCABRN CO[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC1=O ZINC000255188026 189996077 /nfs/dbraw/zinc/99/60/77/189996077.db2.gz IISHSLYEFMDEEH-GFCCVEGCSA-N 0 0 269.322 0.583 40 0 CCABRN O=c1c(=CNc2ccccc2F)sc2ncnn12 ZINC000256055832 190006295 /nfs/dbraw/zinc/00/62/95/190006295.db2.gz VURPKASKGTUBEE-UITAMQMPSA-N 0 0 262.269 0.859 40 0 CCABRN COc1ccc([C@@H]2CN(CC(N)=O)CCN2C)cc1 ZINC000257200615 190011066 /nfs/dbraw/zinc/01/10/66/190011066.db2.gz AEBOKBAXSNOVEF-ZDUSSCGKSA-N 0 0 263.341 0.469 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2cccc(C)n2)CC[C@@H]1O ZINC000257207829 190012053 /nfs/dbraw/zinc/01/20/53/190012053.db2.gz BJMNXWOWWJPQKG-JSGCOSHPSA-N 0 0 291.351 0.492 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1 ZINC000257212666 190013543 /nfs/dbraw/zinc/01/35/43/190013543.db2.gz CEKMCGYMEGAHLX-GFCCVEGCSA-N 0 0 289.339 0.974 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)c2n[nH]c3c2CCC3)[C@H]1O ZINC000257218354 190013974 /nfs/dbraw/zinc/01/39/74/190013974.db2.gz DCVBBUTZVSOMHK-YRGRVCCFSA-N 0 0 293.367 0.899 40 0 CCABRN CN(C)C(=O)[C@@H]1CCCCN1Cc1cnn(C)c1 ZINC000257227399 190015788 /nfs/dbraw/zinc/01/57/88/190015788.db2.gz FPCCMVWFDOEOHZ-LBPRGKRZSA-N 0 0 250.346 0.863 40 0 CCABRN Cc1ccnc([C@H]2CN(C(=O)c3nccn3C)CCO2)n1 ZINC000257253192 190020747 /nfs/dbraw/zinc/02/07/47/190020747.db2.gz JXXGDCDKAMZHQK-LLVKDONJSA-N 0 0 287.323 0.732 40 0 CCABRN COc1ccc(F)cc1C(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1 ZINC000257259353 190021282 /nfs/dbraw/zinc/02/12/82/190021282.db2.gz KXYDLDCXWLGPBW-VXGBXAGGSA-N 0 0 296.298 0.156 40 0 CCABRN COc1ccc(C[C@@H]2CN(CC(N)=O)CCO2)cc1 ZINC000257289234 190027853 /nfs/dbraw/zinc/02/78/53/190027853.db2.gz PXRONJMUXVUVRP-CYBMUJFWSA-N 0 0 264.325 0.424 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)Cc2cccnc2)[C@H]1O ZINC000257289042 190027888 /nfs/dbraw/zinc/02/78/88/190027888.db2.gz PWSLGRODLTZGTN-YRGRVCCFSA-N 0 0 264.325 0.621 40 0 CCABRN Nc1cccc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1 ZINC000257296582 190028223 /nfs/dbraw/zinc/02/82/23/190028223.db2.gz RDLABCRRVKJCTQ-ZDUSSCGKSA-N 0 0 293.367 0.579 40 0 CCABRN CO[C@@H]1C[C@H]2CN(C(=O)CCCn3cncn3)C[C@H]2C1 ZINC000257294191 190028520 /nfs/dbraw/zinc/02/85/20/190028520.db2.gz QSZYQDBGUPOZKN-ITGUQSILSA-N 0 0 278.356 0.942 40 0 CCABRN Cc1ccc(C(=O)N2CCN(C(C)C)C[C@H]2C(N)=O)cn1 ZINC000257297615 190028944 /nfs/dbraw/zinc/02/89/44/190028944.db2.gz RIDAMRXRVLQFDO-ZDUSSCGKSA-N 0 0 290.367 0.410 40 0 CCABRN CC(=O)NCC[C@H]1CCCCN1C(=O)c1cnccn1 ZINC000257309824 190030939 /nfs/dbraw/zinc/03/09/39/190030939.db2.gz UCNOOOHKWANTQT-GFCCVEGCSA-N 0 0 276.340 0.998 40 0 CCABRN CN(C)C(=O)C1(C)CCN(C(=O)c2cnccn2)CC1 ZINC000257308751 190031087 /nfs/dbraw/zinc/03/10/87/190031087.db2.gz TXYGIJMFUPXOMT-UHFFFAOYSA-N 0 0 276.340 0.807 40 0 CCABRN Cc1cnn(CC(=O)N2CCOC[C@@H]2c2nc(C)c[nH]2)c1 ZINC000257314034 190031939 /nfs/dbraw/zinc/03/19/39/190031939.db2.gz UVCADBVKJRTOPC-GFCCVEGCSA-N 0 0 289.339 0.823 40 0 CCABRN O=C(CN1CCC[C@@H](c2ccncn2)C1)N1CCOCC1 ZINC000257318295 190032378 /nfs/dbraw/zinc/03/23/78/190032378.db2.gz VNGRWROAXTUWBN-CYBMUJFWSA-N 0 0 290.367 0.515 40 0 CCABRN Nc1nccnc1[C@H]1CN(C(=O)c2ncccn2)CCO1 ZINC000257316972 190032827 /nfs/dbraw/zinc/03/28/27/190032827.db2.gz VHTJYMUHQGQXRM-SECBINFHSA-N 0 0 286.295 0.063 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2ccccn2)[C@H]1O ZINC000257319791 190033362 /nfs/dbraw/zinc/03/33/62/190033362.db2.gz VUASBRPLOHXRSQ-YUSALJHKSA-N 0 0 250.298 0.740 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2CC2(O)CCOCC2)n1 ZINC000257342838 190037529 /nfs/dbraw/zinc/03/75/29/190037529.db2.gz ZQIMDYKYFKGRCT-GFCCVEGCSA-N 0 0 281.356 0.633 40 0 CCABRN CCN(C)C(=O)c1nccnc1C[C@@H]1CCN(C(C)=O)C1 ZINC000257327573 190035059 /nfs/dbraw/zinc/03/50/59/190035059.db2.gz XBWOMEKOOUZJDH-LBPRGKRZSA-N 0 0 290.367 0.979 40 0 CCABRN O=C1OC[C@]2(CO)S[C@H](c3ccccc3)N[C@@H]12 ZINC000031719475 296409459 /nfs/dbraw/zinc/40/94/59/296409459.db2.gz BFOKIVXRLAGCCU-UMNHJUIQSA-N 0 0 251.307 0.678 40 0 CCABRN CCO/C(C=C(C(=O)OC)C(=O)OC)=C/N(C)C ZINC000019867654 256798967 /nfs/dbraw/zinc/79/89/67/256798967.db2.gz KYJAOTPWBHVQJP-CMDGGOBGSA-N 0 0 257.286 0.698 40 0 CCABRN COCCN1C[C@@H]2CN(C(=O)CC3CC3)C[C@@H]2C1=O ZINC000096244992 256831752 /nfs/dbraw/zinc/83/17/52/256831752.db2.gz JVHJVKDQJXNZKB-NEPJUHHUSA-N 0 0 266.341 0.350 40 0 CCABRN Cc1ccc(-c2cnc3c(n2)c(=O)[nH]c(=O)n3C)cc1 ZINC000001564194 388754175 /nfs/dbraw/zinc/75/41/75/388754175.db2.gz MWJNCDZZOLHMNU-UHFFFAOYSA-N 0 0 268.276 0.992 40 0 CCABRN CC1(C)OC[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000004933643 388761192 /nfs/dbraw/zinc/76/11/92/388761192.db2.gz CKMMCZAVXJINCZ-XKNYDFJKSA-N 0 0 262.302 0.011 40 0 CCABRN CC1(C)O[C@@H](CO)[C@@H]2OC(C)(C)O[C@@H](CO)[C@@H]2O1 ZINC000004995318 388761496 /nfs/dbraw/zinc/76/14/96/388761496.db2.gz UJZDNJFLAFORCI-XKNYDFJKSA-N 0 0 262.302 0.011 40 0 CCABRN Cc1cc2c(cc3c(=O)n(CC(N)=O)nc(C)n23)s1 ZINC000012115320 388778717 /nfs/dbraw/zinc/77/87/17/388778717.db2.gz TWAWXZKAGALGLW-UHFFFAOYSA-N 0 0 276.321 0.813 40 0 CCABRN CN(C)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000013688692 388786806 /nfs/dbraw/zinc/78/68/06/388786806.db2.gz MWDYSSIOTKSJOR-AOOOYVTPSA-N 0 0 250.298 0.416 40 0 CCABRN Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2[C@@]23C=C[C@@]12CC=CC3 ZINC000045070894 388873351 /nfs/dbraw/zinc/87/33/51/388873351.db2.gz VCYLHQAOXOQRAP-HGSJOUDDSA-N 0 0 269.304 0.907 40 0 CCABRN O=C(Cn1ccc(=O)c2ccccc21)N1CCOCC1 ZINC000049375628 388919040 /nfs/dbraw/zinc/91/90/40/388919040.db2.gz XPBIMHMSVDFQMJ-UHFFFAOYSA-N 0 0 272.304 0.860 40 0 CCABRN CCCOc1ccncc1S(=O)(=O)N1CCNCC1 ZINC000072210659 388960377 /nfs/dbraw/zinc/96/03/77/388960377.db2.gz IEFOLJMVYLNFLY-UHFFFAOYSA-N 0 0 285.369 0.464 40 0 CCABRN COC(=O)[C@H]1CN(CCO)CCN1C(=O)OC(C)(C)C ZINC000079419838 388996729 /nfs/dbraw/zinc/99/67/29/388996729.db2.gz GNMNJWHYZOMVRS-SNVBAGLBSA-N 0 0 288.344 0.073 40 0 CCABRN O=C(c1ccnnc1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1 ZINC000096200109 389049814 /nfs/dbraw/zinc/04/98/14/389049814.db2.gz VSJZSNUBPFWEHK-UONOGXRCSA-N 0 0 284.319 0.690 40 0 CCABRN Cc1cc(C(=O)N2CCC3(CC2)CN(C)C(=O)CO3)no1 ZINC000096201346 389051966 /nfs/dbraw/zinc/05/19/66/389051966.db2.gz DBRXZMZTQKFNEF-UHFFFAOYSA-N 0 0 293.323 0.446 40 0 CCABRN CS(=O)(=O)N1C[C@@H]2CCN(Cc3ccco3)[C@@H]2C1 ZINC000096246076 389055891 /nfs/dbraw/zinc/05/58/91/389055891.db2.gz SGUOCNYAIMWDFC-CMPLNLGQSA-N 0 0 270.354 0.745 40 0 CCABRN COCCN1CCO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21 ZINC000096246455 389057256 /nfs/dbraw/zinc/05/72/56/389057256.db2.gz XRFNERLCBIIIOI-CABCVRRESA-N 0 0 290.363 0.858 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccccc1F ZINC000096521991 389063941 /nfs/dbraw/zinc/06/39/41/389063941.db2.gz AFIZOCBEPOXARI-WDEREUQCSA-N 0 0 262.302 0.655 40 0 CCABRN Cc1cccc([C@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)c1 ZINC000096531731 389065382 /nfs/dbraw/zinc/06/53/82/389065382.db2.gz MUDQQPIXGUNKJC-CHWSQXEVSA-N 0 0 286.349 0.600 40 0 CCABRN C[NH+]1CCC2(CC1)OC[C@@H]([C@H]1OC(=O)C(O)=C1[O-])O2 ZINC000103761709 389078614 /nfs/dbraw/zinc/07/86/14/389078614.db2.gz YDUASSMXZTWWGP-OIBJUYFYSA-N 0 0 271.269 0.077 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2cnc(C)cn2)C1 ZINC000205691624 389130210 /nfs/dbraw/zinc/13/02/10/389130210.db2.gz CAHKXCDNNHWWCC-NSHDSACASA-N 0 0 271.342 0.508 40 0 CCABRN COC(=O)CN1CCO[C@@H](COc2cccc(OC)c2)C1 ZINC000217491338 389134402 /nfs/dbraw/zinc/13/44/02/389134402.db2.gz MKFYZFMMPMZNKK-CQSZACIVSA-N 0 0 295.335 0.948 40 0 CCABRN O=S(=O)(CCC(F)(F)F)N1CCn2nccc2C1 ZINC000238829389 389200294 /nfs/dbraw/zinc/20/02/94/389200294.db2.gz FNXIIWQIOJBHGK-UHFFFAOYSA-N 0 0 283.275 0.981 40 0 CCABRN C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NC[C@H]1CCCO1 ZINC000243792569 389203609 /nfs/dbraw/zinc/20/36/09/389203609.db2.gz QLPFCVOKIOZXPQ-IJLUTSLNSA-N 0 0 268.357 0.977 40 0 CCABRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000252515894 389265456 /nfs/dbraw/zinc/26/54/56/389265456.db2.gz OJHIAMYBXQIIKY-NQBHXWOUSA-N 0 0 283.349 0.535 40 0 CCABRN Cc1nc(CC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cs1 ZINC000257344153 389269875 /nfs/dbraw/zinc/26/98/75/389269875.db2.gz ZVZFHWSMQTWURU-AAEUAGOBSA-N 0 0 282.365 0.746 40 0 CCABRN Cc1nnc(SCC(=O)Nc2ncccc2C)n1N ZINC000409154143 389376730 /nfs/dbraw/zinc/37/67/30/389376730.db2.gz FXPRNTQZXGOPQF-UHFFFAOYSA-N 0 0 278.341 0.735 40 0 CCABRN CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O ZINC000409192548 389377007 /nfs/dbraw/zinc/37/70/07/389377007.db2.gz CJJBKZAOBXQTTN-CSKARUKUSA-N 0 0 277.280 0.639 40 0 CCABRN O=S(=O)(NC[C@H]1CO1)c1cccc2cccnc21 ZINC000095096973 184943885 /nfs/dbraw/zinc/94/38/85/184943885.db2.gz NEPCYBOKTHSNBL-JTQLQIEISA-N 0 0 264.306 0.912 40 0 CCABRN Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1NC=O ZINC000217403583 130760254 /nfs/dbraw/zinc/76/02/54/130760254.db2.gz MWYMNHYGTZDFQF-LLVKDONJSA-N 0 0 271.342 0.602 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218012144 130765116 /nfs/dbraw/zinc/76/51/16/130765116.db2.gz FNZBPKREVZGARW-JFGNBEQYSA-N 0 0 269.322 0.227 40 0 CCABRN O=S1(=O)C[C@H]2NC(=S)N(Nc3ccccc3)[C@@H]2C1 ZINC000217419982 397434543 /nfs/dbraw/zinc/43/45/43/397434543.db2.gz YOPZKCJVLLCNBF-NXEZZACHSA-N 0 0 283.378 0.369 40 0 CCABRN Cc1cnn(CC(=O)N2CCOC[C@H]2c2cc[nH]n2)c1 ZINC000257202638 397439445 /nfs/dbraw/zinc/43/94/45/397439445.db2.gz AMRXWOTUQLZKHN-LBPRGKRZSA-N 0 0 275.312 0.515 40 0 CCABRN CCOCC(=O)N1CCC[C@]2(CCNC2=O)CC1 ZINC000108527629 286022213 /nfs/dbraw/zinc/02/22/13/286022213.db2.gz ONIDHKPQIOQLGQ-ZDUSSCGKSA-N 0 0 254.330 0.542 40 0 CCABRN CCOCCOCn1c(C)c(N2CCCC2)c(=O)[nH]c1=O ZINC000004718098 170004518 /nfs/dbraw/zinc/00/45/18/170004518.db2.gz XWCHARCTDFEOQA-UHFFFAOYSA-N 0 0 297.355 0.456 40 0 CCABRN CCSC(C[C@@H](O)[C@H](O)[C@H](O)CO)SCC ZINC000004758365 170012950 /nfs/dbraw/zinc/01/29/50/170012950.db2.gz VDHMMJYSSOXQQM-MRTMQBJTSA-N 0 0 270.416 0.284 40 0 CCABRN CSc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004824377 170024589 /nfs/dbraw/zinc/02/45/89/170024589.db2.gz NTVCUHNVJVZSRA-USZNOCQGSA-N 0 0 296.348 0.370 40 0 CCABRN C[C@H]1CCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)C1 ZINC000004975400 170047707 /nfs/dbraw/zinc/04/77/07/170047707.db2.gz FCIZKBAECIDXHW-QMMMGPOBSA-N 0 0 261.289 0.258 40 0 CCABRN CCOCCOC(=O)CSCC(=O)OCCOCC ZINC000004995539 170051560 /nfs/dbraw/zinc/05/15/60/170051560.db2.gz UAAAAZBVZSWOQB-UHFFFAOYSA-N 0 0 294.369 0.879 40 0 CCABRN COC(=O)c1cc2c(ccn2C)n1CC(=O)N(C)C ZINC000005000644 170053108 /nfs/dbraw/zinc/05/31/08/170053108.db2.gz RNPFCRRWTYJAJR-UHFFFAOYSA-N 0 0 263.297 0.855 40 0 CCABRN O=C([O-])[C@H]1CCC[N@H+]1C[C@H](O)COc1ccccc1 ZINC000005604096 170118757 /nfs/dbraw/zinc/11/87/57/170118757.db2.gz LGSWAXAARQWUCZ-WCQYABFASA-N 0 0 265.309 0.975 40 0 CCABRN O=C(CSc1nncc2ccccc21)NCCO ZINC000005605033 170118874 /nfs/dbraw/zinc/11/88/74/170118874.db2.gz YJWWYGBFPVOFMU-UHFFFAOYSA-N 0 0 263.322 0.830 40 0 CCABRN CC(=O)Nc1ccc(NS(=O)(=O)N(C)C)cc1 ZINC000005639346 170122895 /nfs/dbraw/zinc/12/28/95/170122895.db2.gz VVXBTABOASPWDU-UHFFFAOYSA-N 0 0 257.315 0.863 40 0 CCABRN CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000005722349 170133327 /nfs/dbraw/zinc/13/33/27/170133327.db2.gz UKHJYNJLXQXFTI-QKGWFMCXSA-N 0 0 268.309 0.685 40 0 biogenic,in-vitro CCABRN C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCO ZINC000006046567 170171760 /nfs/dbraw/zinc/17/17/60/170171760.db2.gz AIYWRDXOYBRVAV-GYPVXTSCSA-N 0 0 294.395 0.816 40 0 CCABRN CCCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1 ZINC000006879698 170252017 /nfs/dbraw/zinc/25/20/17/170252017.db2.gz LXFUGPFOJSQKSU-UHFFFAOYSA-N 0 0 286.353 0.500 40 0 CCABRN CCCNS(=O)(=O)c1ccc(OCC(=O)NC)cc1 ZINC000006880379 170252366 /nfs/dbraw/zinc/25/23/66/170252366.db2.gz VNDREQUBCOJVKV-UHFFFAOYSA-N 0 0 286.353 0.500 40 0 CCABRN OCC(CO)NC(=S)Nc1ccc(Cl)cc1 ZINC000006926423 170255911 /nfs/dbraw/zinc/25/59/11/170255911.db2.gz PCVRBVIFFWGWFM-UHFFFAOYSA-N 0 0 260.746 0.980 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1C ZINC000007073695 170266809 /nfs/dbraw/zinc/26/68/09/170266809.db2.gz BKUDVSFMSVELJU-JTQLQIEISA-N 0 0 250.298 0.821 40 0 CCABRN NN=c1[nH]c(NN)nc2c1cnn2-c1ccccc1 ZINC000008580884 170341959 /nfs/dbraw/zinc/34/19/59/170341959.db2.gz SGQNIMKOKPNLJM-UHFFFAOYSA-N 0 0 256.273 0.387 40 0 CCABRN COCCCNC(=O)C(=O)NCc1ccccc1C ZINC000009232604 170368061 /nfs/dbraw/zinc/36/80/61/170368061.db2.gz NPPIUHWXBFCGMI-UHFFFAOYSA-N 0 0 264.325 0.764 40 0 CCABRN C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1 ZINC000009909035 170389065 /nfs/dbraw/zinc/38/90/65/170389065.db2.gz AYMBKBCMGIFKCL-SSDOTTSWSA-N 0 0 256.689 0.776 40 0 CCABRN [NH3+][C@H](CCCCNC(=O)c1cccnc1)C(=O)[O-] ZINC000118386738 411704675 /nfs/dbraw/zinc/70/46/75/411704675.db2.gz GPGQRQZBZHOSJY-SNVBAGLBSA-N 0 0 251.286 0.394 40 0 CCABRN Cc1noc(C)c1C(=O)N1CC(C(=O)NCC2CC2)C1 ZINC000019747461 170852526 /nfs/dbraw/zinc/85/25/26/170852526.db2.gz QTGSXVFAXZWQAX-UHFFFAOYSA-N 0 0 277.324 0.890 40 0 CCABRN O=C(NCCO)c1cnc(-c2ccccc2)[nH]c1=O ZINC000019937181 170933298 /nfs/dbraw/zinc/93/32/98/170933298.db2.gz AUPBMCRRBZIJMW-UHFFFAOYSA-N 0 0 259.265 0.159 40 0 CCABRN CS(=O)(=O)N(CC(=O)NC1CC1)c1ccccc1F ZINC000020237284 171096492 /nfs/dbraw/zinc/09/64/92/171096492.db2.gz RPATWKPNRRPXMS-UHFFFAOYSA-N 0 0 286.328 0.870 40 0 CCABRN O=C(Cc1ccc2c(c1)OCCO2)NCCCO ZINC000020447664 171206687 /nfs/dbraw/zinc/20/66/87/171206687.db2.gz ADJYBUPKPOCYIX-UHFFFAOYSA-N 0 0 251.282 0.499 40 0 CCABRN CCNC(=O)/C=C/c1ccc(CN(C)S(C)(=O)=O)o1 ZINC000020449776 171207545 /nfs/dbraw/zinc/20/75/45/171207545.db2.gz RUONEPOAVRBCOU-BQYQJAHWSA-N 0 0 286.353 0.820 40 0 CCABRN CC(=O)N1CCN(CC(=O)Nc2ccccc2N)CC1 ZINC000022173660 171369204 /nfs/dbraw/zinc/36/92/04/171369204.db2.gz HAPLQXYUXRNZEW-UHFFFAOYSA-N 0 0 276.340 0.371 40 0 CCABRN CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO ZINC000031155888 171631710 /nfs/dbraw/zinc/63/17/10/171631710.db2.gz HUZKUSWQRONLOJ-PAPYEOQZSA-N 0 0 270.369 0.836 40 0 biogenic,in-vitro CCABRN COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1 ZINC000035178090 172031492 /nfs/dbraw/zinc/03/14/92/172031492.db2.gz XYQQPBFPXGTMHK-LBPRGKRZSA-N 0 0 290.319 0.580 40 0 CCABRN CCCc1nnc(SCC(N)=O)n1CCOC ZINC000035313160 172122695 /nfs/dbraw/zinc/12/26/95/172122695.db2.gz MCPYVUOQRPSHQK-UHFFFAOYSA-N 0 0 258.347 0.454 40 0 CCABRN C/C=C(\C)C(=O)O[C@H]1CCC(=O)O[C@H]1/C=C/[C@H](O)[C@@H](C)O ZINC000035459203 172208589 /nfs/dbraw/zinc/20/85/89/172208589.db2.gz WEDIEMBZPFJDNC-BNSHKVPBSA-N 0 0 298.335 0.868 40 0 biogenic,in-vitro CCABRN CCCCC[C@H](O)CCCC(=O)OC[C@@H](O)CO ZINC000038654414 174151015 /nfs/dbraw/zinc/15/10/15/174151015.db2.gz ILJDYMFZBMWGGZ-RYUDHWBXSA-N 0 0 262.346 0.994 40 0 endogenous,in-man CCABRN CS(=O)(=O)N1CCN(Cc2cccc(N)c2)CC1 ZINC000057557377 175598897 /nfs/dbraw/zinc/59/88/97/175598897.db2.gz LZIYUGFBSGFVIP-UHFFFAOYSA-N 0 0 269.370 0.346 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(C(=O)c2ccncc2)CCO1 ZINC000072355825 176375455 /nfs/dbraw/zinc/37/54/55/176375455.db2.gz ROWAORFYCBYUGS-CQSZACIVSA-N 0 0 277.324 0.401 40 0 CCABRN Cn1nc([C@@H]2CCCN(CC(N)=O)C2)c2nccnc21 ZINC000072363759 176378005 /nfs/dbraw/zinc/37/80/05/176378005.db2.gz KOSFRPJCJMTZSC-SECBINFHSA-N 0 0 274.328 0.028 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@@H]2c2cc(CCO)n[nH]2)n1 ZINC000072364222 176378940 /nfs/dbraw/zinc/37/89/40/176378940.db2.gz UGBGRPLXOZVSMF-CYBMUJFWSA-N 0 0 289.339 0.655 40 0 CCABRN COc1ccccc1[C@H]1CN(CC(N)=O)CCN1C ZINC000072366601 176381586 /nfs/dbraw/zinc/38/15/86/176381586.db2.gz UXMXHOPYDQYYAB-GFCCVEGCSA-N 0 0 263.341 0.469 40 0 CCABRN Nc1nccc([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 ZINC000072367546 176381900 /nfs/dbraw/zinc/38/19/00/176381900.db2.gz IGBSGJRHKWFOAX-SNVBAGLBSA-N 0 0 294.340 0.308 40 0 CCABRN CN(C)C(=O)CCc1cncc([C@H]2CN(C)CCO2)n1 ZINC000072379106 176386081 /nfs/dbraw/zinc/38/60/81/176386081.db2.gz RDZGQXKITYUQLK-CYBMUJFWSA-N 0 0 278.356 0.501 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@H]2c2cc(CO)n[nH]2)n1 ZINC000072385787 176390414 /nfs/dbraw/zinc/39/04/14/176390414.db2.gz CTEXPYJTUTZGPJ-LBPRGKRZSA-N 0 0 275.312 0.613 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCN(C(=O)CCN2CCOCC2)C1 ZINC000072385899 176391156 /nfs/dbraw/zinc/39/11/56/176391156.db2.gz QKDZWNNQMMAZMR-CYBMUJFWSA-N 0 0 292.383 0.756 40 0 CCABRN CNc1cc([C@H]2CN(S(C)(=O)=O)CCO2)nc(C)n1 ZINC000072387720 176392961 /nfs/dbraw/zinc/39/29/61/176392961.db2.gz DHXDNRVHGUBGMK-SNVBAGLBSA-N 0 0 286.357 0.160 40 0 CCABRN O=C(c1cc(-c2cccnc2)n[nH]1)N1CCn2ncnc2C1 ZINC000072398384 176396491 /nfs/dbraw/zinc/39/64/91/176396491.db2.gz PXQANGYBFOQGQB-UHFFFAOYSA-N 0 0 295.306 0.719 40 0 CCABRN CCCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CCC ZINC000003065121 544417380 /nfs/dbraw/zinc/41/73/80/544417380.db2.gz JTNFKKHKSBWRPJ-UHFFFAOYSA-N 0 0 297.398 0.382 40 0 CCABRN CCn1c(=O)n(C)c(=O)c2c3c(cnc21)C(=O)CCC3 ZINC000019962376 276708924 /nfs/dbraw/zinc/70/89/24/276708924.db2.gz MIELCVAATNVENY-UHFFFAOYSA-N 0 0 273.292 0.634 40 0 CCABRN CO[C@H]1CN(C(=O)Cn2ccnc2C)C[C@@]12CCCO2 ZINC000257226190 277748816 /nfs/dbraw/zinc/74/88/16/277748816.db2.gz FJNLGEBOHCXZQZ-JSGCOSHPSA-N 0 0 279.340 0.598 40 0 CCABRN CC(=O)N1C[C@H]2NC(=O)c3ccccc3C(=O)[C@@]2(C)C1 ZINC000019019479 278073874 /nfs/dbraw/zinc/07/38/74/278073874.db2.gz MRYXOKWQBRLWDL-DOMZBBRYSA-N 0 0 272.304 0.850 40 0 CCABRN CC(=O)[C@@H](C)C(=O)N1C(=O)N(C)[C@@]2(C)N(C)C(=O)N[C@]12C ZINC000006442514 278223234 /nfs/dbraw/zinc/22/32/34/278223234.db2.gz OUQMTPPQUKTVHA-KEMBBXRSSA-N 0 0 296.327 0.193 40 0 CCABRN CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO ZINC000005792062 278616521 /nfs/dbraw/zinc/61/65/21/278616521.db2.gz MPOXQBRZHHNMER-XZQMCIKJSA-N 0 0 254.326 0.818 40 0 biogenic,in-vitro CCABRN Cn1c2[nH]c(-c3ccccc3F)nc2c(=O)n(C)c1=O ZINC000006188073 279314822 /nfs/dbraw/zinc/31/48/22/279314822.db2.gz VXOYGUZWGONGNM-UHFFFAOYSA-N 0 0 274.255 0.766 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CO)CO ZINC000218026520 280028628 /nfs/dbraw/zinc/02/86/28/280028628.db2.gz QEFFNTGEHBHPQQ-VXGBXAGGSA-N 0 0 270.350 0.558 40 0 CCABRN O=C(Nc1n[nH]c(NC(=O)C(F)(F)F)n1)C(F)(F)F ZINC000005706358 280054612 /nfs/dbraw/zinc/05/46/12/280054612.db2.gz PIIVXXVXTONMLG-UHFFFAOYSA-N 0 0 291.111 0.806 40 0 CCABRN CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@@H](O)[C@H]2O1 ZINC000004543888 281417317 /nfs/dbraw/zinc/41/73/17/281417317.db2.gz NFHXOQDPQIQPKT-ARHDFHRDSA-N 0 0 260.286 0.377 40 0 CCABRN CCc1cnc(N2C[C@H]3C[C@H](C(=O)N(C)C)[C@@H](C2)O3)nc1 ZINC000096252806 281472746 /nfs/dbraw/zinc/47/27/46/281472746.db2.gz AKZQOWKZCIIVQW-FRRDWIJNSA-N 0 0 290.367 0.721 40 0 CCABRN C[N@@H+]1CCc2[n-]n3c(nc4c(c3=O)CCCC4)c2C1 ZINC000219780620 290252775 /nfs/dbraw/zinc/25/27/75/290252775.db2.gz JSJLDYYQBVIYLJ-UHFFFAOYSA-N 0 0 258.325 0.889 40 0 CCABRN COc1ncc(CN2CCOC[C@H]2c2cc[nH]n2)cn1 ZINC000257238372 295457440 /nfs/dbraw/zinc/45/74/40/295457440.db2.gz HKRQGOAVTARMCJ-LBPRGKRZSA-N 0 0 275.312 0.782 40 0 CCABRN O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1O ZINC000217415379 304687329 /nfs/dbraw/zinc/68/73/29/304687329.db2.gz NUVUTJQEYSAZIO-IONNQARKSA-N 0 0 268.294 0.087 40 0 CCABRN O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005900846 304687388 /nfs/dbraw/zinc/68/73/88/304687388.db2.gz WDLZLDCHNFCMRT-VHSXEESVSA-N 0 0 252.295 0.382 40 0 CCABRN Cc1ccc(N[C@H](C(N)=O)[C@H]2C(=O)NC(=O)N[C@H]2C)cc1 ZINC000035047132 301649649 /nfs/dbraw/zinc/64/96/49/301649649.db2.gz FEBUAVCDVFWLDD-LSJOCFKGSA-N 0 0 290.323 0.105 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1CC1(O)CCOCC1 ZINC000257258430 302329298 /nfs/dbraw/zinc/32/92/98/302329298.db2.gz KTURXALZNJKUEJ-LBPRGKRZSA-N 0 0 281.356 0.633 40 0 CCABRN O=S1(=O)C[C@H]2NC(=S)N(C3CCCCC3)[C@@H]2C1 ZINC000005224026 304796473 /nfs/dbraw/zinc/79/64/73/304796473.db2.gz MYLHZKWKSNUCKI-NXEZZACHSA-N 0 0 274.411 0.675 40 0 CCABRN N=C1O[C@@H]2CSC[C@@H]2N1C(=O)c1cnccn1 ZINC000257219906 327125273 /nfs/dbraw/zinc/12/52/73/327125273.db2.gz DITFCPDSUKXPPV-JGVFFNPUSA-N 0 0 250.283 0.368 40 0 CCABRN Cn1nc(I)c2cncnc21 ZINC000225813702 333182733 /nfs/dbraw/zinc/18/27/33/333182733.db2.gz AIOBPNSEERHGOU-UHFFFAOYSA-N 0 0 260.038 0.968 40 0 CCABRN CCC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000058872399 521088748 /nfs/dbraw/zinc/08/87/48/521088748.db2.gz HHFBMRYGXTWBCA-GHMZBOCLSA-N 0 0 275.370 0.591 40 0 CCABRN CCNC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O ZINC000408608306 528085107 /nfs/dbraw/zinc/08/51/07/528085107.db2.gz LDBAZLWCWRNJJE-UHFFFAOYSA-N 0 0 288.344 0.723 40 0 CCABRN CN(C)S(=O)(=O)c1ccc(N2CCC[C@@H](O)C2)cc1 ZINC000040452471 536112267 /nfs/dbraw/zinc/11/22/67/536112267.db2.gz DPXKACGRQGEQOZ-GFCCVEGCSA-N 0 0 284.381 0.898 40 0 CCABRN CNC(=O)c1ccc([C@H]2CN(c3cncnc3)CCO2)nc1 ZINC000072380861 536435478 /nfs/dbraw/zinc/43/54/78/536435478.db2.gz IBKDASYUEAHDNQ-CQSZACIVSA-N 0 0 299.334 0.809 40 0 CCABRN Nc1cn(CC(F)F)nc1C(=O)NC[C@H]1CCCO1 ZINC000685936298 567103557 /nfs/dbraw/zinc/10/35/57/567103557.db2.gz PBICKQBWHOWTKA-SSDOTTSWSA-N 0 0 274.271 0.639 40 0 CCABRN COCCCNC(=O)c1c(N)cnn1CC(F)(F)F ZINC000685936302 567103712 /nfs/dbraw/zinc/10/37/12/567103712.db2.gz PKMPPFSGIPUZOT-UHFFFAOYSA-N 0 0 280.250 0.794 40 0 CCABRN Nc1cn(CC(F)(F)F)nc1C(=O)NC[C@@H]1CCCO1 ZINC000685936174 570388500 /nfs/dbraw/zinc/38/85/00/570388500.db2.gz IUECHGYXURNMKE-ZETCQYMHSA-N 0 0 292.261 0.936 40 0 CCABRN CN(C)C(=O)c1ccc(N2C(=O)c3cncnc3C2=O)cc1 ZINC000408976064 230410731 /nfs/dbraw/zinc/41/07/31/230410731.db2.gz OZNZHTGBBHELBV-UHFFFAOYSA-N 0 0 296.286 0.979 40 0 CCABRN CC(C)(C)OC(=O)NC1(Cn2cc(CO)nn2)CC1 ZINC000095619025 185015942 /nfs/dbraw/zinc/01/59/42/185015942.db2.gz KPUDYJVMPYNXEY-UHFFFAOYSA-N 0 0 268.317 0.828 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)N3CCCC3)C[C@H]2O1 ZINC000096042753 290618254 /nfs/dbraw/zinc/61/82/54/290618254.db2.gz AFFUDZNTHJHCPV-QJPTWQEYSA-N 0 0 281.356 0.428 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)[C@H]2C[C@@H]2C)[C@@H]2CCO[C@@H]21 ZINC000108527443 290617480 /nfs/dbraw/zinc/61/74/80/290617480.db2.gz WWSAOJCFNIZPEK-LADJIXMOSA-N 0 0 252.314 0.004 40 0 CCABRN COCC(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1 ZINC000096047759 185072424 /nfs/dbraw/zinc/07/24/24/185072424.db2.gz LSUXQVUWSFIVTA-BXUZGUMPSA-N 0 0 292.339 0.295 40 0 CCABRN CN1C(=O)CCC[C@@]12CCCN(S(C)(=O)=O)C2 ZINC000096049983 185074183 /nfs/dbraw/zinc/07/41/83/185074183.db2.gz PKUBBFNHGWODPU-NSHDSACASA-N 0 0 260.359 0.423 40 0 CCABRN COC[C@@H]1CN(Cc2cnn(C)c2)Cc2cnn(C)c21 ZINC000096060008 185080109 /nfs/dbraw/zinc/08/01/09/185080109.db2.gz ODUVKQLVRTUHLX-ZDUSSCGKSA-N 0 0 275.356 0.899 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(C(=O)c1cccnc1)CC2 ZINC000096062204 185083465 /nfs/dbraw/zinc/08/34/65/185083465.db2.gz GWFHRRUTQFNRDT-LLVKDONJSA-N 0 0 289.335 0.591 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000096070871 185086210 /nfs/dbraw/zinc/08/62/10/185086210.db2.gz YFCQZUITHJFBGD-NXEZZACHSA-N 0 0 272.370 0.136 40 0 CCABRN CS(=O)(=O)N1CCc2onc(Cn3cccc3)c2C1 ZINC000096084848 185093121 /nfs/dbraw/zinc/09/31/21/185093121.db2.gz LQQLNZKIABQQSW-UHFFFAOYSA-N 0 0 281.337 0.842 40 0 CCABRN O=C(c1ccoc1)N1CCn2c(Cn3cncn3)cnc2C1 ZINC000096087573 185094028 /nfs/dbraw/zinc/09/40/28/185094028.db2.gz KTBFOWKYOUHZOO-UHFFFAOYSA-N 0 0 298.306 0.772 40 0 CCABRN CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1 ZINC000096041406 349616430 /nfs/dbraw/zinc/61/64/30/349616430.db2.gz JBTOKQXIRMBDSL-YNEHKIRRSA-N 0 0 298.364 0.649 40 0 CCABRN CN(C)C(=O)N1C[C@@H]2[C@H](C1)OCCN2c1ncc(F)cn1 ZINC000096248867 349618993 /nfs/dbraw/zinc/61/89/93/349618993.db2.gz XSNDLKIOVBPBDV-MNOVXSKESA-N 0 0 295.318 0.187 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)c1cnccn1)CC2 ZINC000096058593 282225341 /nfs/dbraw/zinc/22/53/41/282225341.db2.gz KMIONTGETADZPB-UHFFFAOYSA-N 0 0 269.308 0.816 40 0 CCABRN COCC(C)(C)C(=O)N1CC[C@H](O)C(F)(F)C1 ZINC000617809296 365791720 /nfs/dbraw/zinc/79/17/20/365791720.db2.gz NGOQEJKPAHLSMN-QMMMGPOBSA-N 0 0 251.273 0.888 40 0 CCABRN CNC(=O)[C@H](C)NS(=O)(=O)c1cc(C)ccc1OC ZINC000291848331 529917334 /nfs/dbraw/zinc/91/73/34/529917334.db2.gz DCBYVPWQQFXGNI-VIFPVBQESA-N 0 0 286.353 0.416 40 0 CCABRN COCC(=O)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 ZINC000306142209 201846418 /nfs/dbraw/zinc/84/64/18/201846418.db2.gz WTCJHGZTZQKSGH-MJBXVCDLSA-N 0 0 292.335 0.470 40 0 CCABRN CCOC(=O)CN[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000102407490 185776891 /nfs/dbraw/zinc/77/68/91/185776891.db2.gz FQNJDZOSHQUFSJ-LLVKDONJSA-N 0 0 276.292 0.471 40 0 CCABRN CC1(C)OC[C@H]([C@H](O)[C@H](O)[C@@H]2COC(C)(C)O2)O1 ZINC000000134316 347940136 /nfs/dbraw/zinc/94/01/36/347940136.db2.gz ODYBCPSCYHAGHA-FIRGSJFUSA-N 0 0 262.302 0.011 40 0 CCABRN C=C(Br)C(=O)N1CCC[C@H]1C(=O)NC ZINC000001563054 347956543 /nfs/dbraw/zinc/95/65/43/347956543.db2.gz OTIDGIVLRZSFMW-ZETCQYMHSA-N 0 0 261.119 0.632 40 0 CCABRN CCOC(=O)CCC(NC(C)=O)(C(C)=O)C(C)=O ZINC000001570967 347957068 /nfs/dbraw/zinc/95/70/68/347957068.db2.gz RUSGBEGFGQDSIA-UHFFFAOYSA-N 0 0 257.286 0.383 40 0 CCABRN CCSCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000001732105 347961760 /nfs/dbraw/zinc/96/17/60/347961760.db2.gz OTNHGEZXEPREPI-YNFQOJQRSA-N 0 0 255.339 0.902 40 0 CCABRN CCCCCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C ZINC000002027613 347965097 /nfs/dbraw/zinc/96/50/97/347965097.db2.gz VKPXDXKRHVWUGV-UHFFFAOYSA-N 0 0 265.317 0.586 40 0 CCABRN CC(=O)Nc1ccc(O)c(SC[C@H]([NH3+])C(=O)[O-])c1 ZINC000002570863 347969910 /nfs/dbraw/zinc/96/99/10/347969910.db2.gz LLHICPSCVFRWDT-QMMMGPOBSA-N 0 0 270.310 0.855 40 0 in-vitro CCABRN COc1ccc(NC(=O)CSc2nncn2N)cc1 ZINC000000415207 347946832 /nfs/dbraw/zinc/94/68/32/347946832.db2.gz VONQMWXSIJADKC-UHFFFAOYSA-N 0 0 279.325 0.731 40 0 CCABRN COc1cccc(CO)c1OCC(=O)N1CCOCC1 ZINC000000498938 347949424 /nfs/dbraw/zinc/94/94/24/347949424.db2.gz VXFDHGJLJODTHD-UHFFFAOYSA-N 0 0 281.308 0.425 40 0 CCABRN CCNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC ZINC000013582746 348027514 /nfs/dbraw/zinc/02/75/14/348027514.db2.gz FHCIGSOZHAFVAL-UHFFFAOYSA-N 0 0 286.353 0.841 40 0 CCABRN COC(=O)[C@H]1CN(C(=O)c2ccccc2)CCN1C(C)=O ZINC000003838693 347985630 /nfs/dbraw/zinc/98/56/30/347985630.db2.gz HIBDARCXWUFCIJ-CYBMUJFWSA-N 0 0 290.319 0.533 40 0 biogenic,in-vitro CCABRN Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000003869399 347986126 /nfs/dbraw/zinc/98/61/26/347986126.db2.gz HLRUKOJSWOKCPP-DGAVXFQQSA-N 0 0 278.308 0.265 40 0 CCABRN COC(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)OC ZINC000004151711 347990311 /nfs/dbraw/zinc/99/03/11/347990311.db2.gz VVRYFXRFCKXZRW-OEIWMXHLSA-N 0 0 251.282 0.412 40 0 CCABRN C=Cn1nnc(NC(=O)COc2ccc(OC)cc2)n1 ZINC000010119681 348014998 /nfs/dbraw/zinc/01/49/98/348014998.db2.gz UNBAKKATFDJLIT-UHFFFAOYSA-N 0 0 275.268 0.800 40 0 CCABRN Cn1c(OC2CCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013284792 348025974 /nfs/dbraw/zinc/02/59/74/348025974.db2.gz DBMKBAZKDMFYLG-UHFFFAOYSA-N 0 0 278.312 0.292 40 0 CCABRN OCCNC(=S)Nc1ccc2nsnc2c1 ZINC000013572296 348027301 /nfs/dbraw/zinc/02/73/01/348027301.db2.gz QZOVVBKZJKTXLY-UHFFFAOYSA-N 0 0 254.340 0.970 40 0 CCABRN CCOc1ncccc1C(=O)N1CCS(=O)(=O)CC1 ZINC000019531509 348064852 /nfs/dbraw/zinc/06/48/52/348064852.db2.gz HPUHSMCKKNHYRQ-UHFFFAOYSA-N 0 0 284.337 0.351 40 0 CCABRN O=C(NCCN1CCOCC1)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000019720758 348068030 /nfs/dbraw/zinc/06/80/30/348068030.db2.gz QAQUNHWXVGVPDJ-XQQFMLRXSA-N 0 0 252.358 0.871 40 0 CCABRN Cc1ncc(C(=O)N2CC[C@H](C(=O)N(C)C)C2)c(C)n1 ZINC000019745487 348068641 /nfs/dbraw/zinc/06/86/41/348068641.db2.gz GQOQNYPUYBDECT-NSHDSACASA-N 0 0 276.340 0.644 40 0 CCABRN Cc1nc(C)c(CC(=O)NC[C@H]2CCCO2)c(=O)[nH]1 ZINC000019937392 348073777 /nfs/dbraw/zinc/07/37/77/348073777.db2.gz DCATVUGZOFRICM-SNVBAGLBSA-N 0 0 265.313 0.224 40 0 CCABRN CCCCCNC(=O)[C@H](O)[C@H](O)C(=O)NCCCCC ZINC000017147651 348052665 /nfs/dbraw/zinc/05/26/65/348052665.db2.gz DNTPWBUEQMSTPU-TXEJJXNPSA-N 0 0 288.388 0.321 40 0 CCABRN CC(=O)N1CCC(c2noc([C@H]3CCC(=O)N3)n2)CC1 ZINC000019016816 348058111 /nfs/dbraw/zinc/05/81/11/348058111.db2.gz GQAJMIUYJHZILX-SNVBAGLBSA-N 0 0 278.312 0.747 40 0 CCABRN Cc1ccc(=O)n(CC(=O)NC[C@H]2Cc3ccccc3O2)n1 ZINC000019131090 348058183 /nfs/dbraw/zinc/05/81/83/348058183.db2.gz AGCCKTNCPGWJFP-CYBMUJFWSA-N 0 0 299.330 0.672 40 0 CCABRN Cc1nc2n(n1)CCN(C(=O)CN1Cc3ccccc3C1)C2 ZINC000019286769 348058856 /nfs/dbraw/zinc/05/88/56/348058856.db2.gz NNOUYPDIIJSKMM-UHFFFAOYSA-N 0 0 297.362 0.945 40 0 CCABRN Cn1cc(CNC(=O)c2cnc3sccn3c2=O)cn1 ZINC000028233079 348105570 /nfs/dbraw/zinc/10/55/70/348105570.db2.gz GSQNQQUNWROGIG-UHFFFAOYSA-N 0 0 289.320 0.420 40 0 CCABRN Cc1nn(C)c2c1nnn(CC(=O)Nc1ccccc1)c2=O ZINC000028559821 348107179 /nfs/dbraw/zinc/10/71/79/348107179.db2.gz NRMGSXJKZBEUKN-UHFFFAOYSA-N 0 0 298.306 0.472 40 0 CCABRN O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1cccnc1 ZINC000028700236 348108264 /nfs/dbraw/zinc/10/82/64/348108264.db2.gz CXQWOOSXZQXURS-DJBIQUGXSA-N 0 0 297.314 0.827 40 0 CCABRN C([C@H]1CC[C@H](CN2CCOCC2)O1)N1CCOCC1 ZINC000031924351 348128671 /nfs/dbraw/zinc/12/86/71/348128671.db2.gz XHDXKSCPCWEIEC-ZIAGYGMSSA-N 0 0 270.373 0.198 40 0 CCABRN CCS(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000030823009 348120659 /nfs/dbraw/zinc/12/06/59/348120659.db2.gz KKTJAQJYFHXERX-UHFFFAOYSA-N 0 0 267.306 0.717 40 0 CCABRN CN(C)C(=S)Sc1nc(N(C)C)nc(N(C)C)n1 ZINC000026960659 348096570 /nfs/dbraw/zinc/09/65/70/348096570.db2.gz YYMPONGYNPRNPF-UHFFFAOYSA-N 0 0 286.430 0.942 40 0 CCABRN C[C@H]1CC(=C2N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 ZINC000033839014 348147900 /nfs/dbraw/zinc/14/79/00/348147900.db2.gz IQQQUQQHKQYILQ-FJUXVLRSSA-N 0 0 250.298 0.607 40 0 CCABRN Cc1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1 ZINC000062084227 348662725 /nfs/dbraw/zinc/66/27/25/348662725.db2.gz KIAASAVDAMFWRW-UHFFFAOYSA-N 0 0 269.370 0.659 40 0 CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N(C)[C@@H]1C ZINC000255004040 352539925 /nfs/dbraw/zinc/53/99/25/352539925.db2.gz LAYGCYSGPGGRFL-DTIDVZRVSA-N 0 0 285.340 0.637 40 0 CCABRN CC(=O)N1CCN(c2ccc(-n3cnnc3)cc2N)CC1 ZINC000070461872 348890845 /nfs/dbraw/zinc/89/08/45/348890845.db2.gz POGJHLABCSCJRI-UHFFFAOYSA-N 0 0 286.339 0.518 40 0 CCABRN O=S(=O)(c1ccccn1)N1CCCC[C@@H]1CO ZINC000091355832 180138796 /nfs/dbraw/zinc/13/87/96/180138796.db2.gz KKIOGIKWXMLADV-SNVBAGLBSA-N 0 0 256.327 0.617 40 0 CCABRN O=C(OCCO)c1cc(Cl)cc(C(=O)OCCO)c1 ZINC000255187213 352542064 /nfs/dbraw/zinc/54/20/64/352542064.db2.gz BXPVHGBEBOSENO-UHFFFAOYSA-N 0 0 288.683 0.638 40 0 CCABRN O=C(Nc1ccccc1)N1CC[NH2+]C[C@@]2(CNC(=O)C2)C1 ZINC000107179910 186161534 /nfs/dbraw/zinc/16/15/34/186161534.db2.gz YOIIIAJKLVIOON-HNNXBMFYSA-N 0 0 288.351 0.630 40 0 CCABRN Cc1noc([C@@]23CCO[C@@H]2CCN(S(C)(=O)=O)C3)n1 ZINC000107710264 186188305 /nfs/dbraw/zinc/18/83/05/186188305.db2.gz FJLSLMQYHTWYIB-MWLCHTKSSA-N 0 0 287.341 0.070 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccncc3)C[C@@H]21 ZINC000108536715 186221577 /nfs/dbraw/zinc/22/15/77/186221577.db2.gz VYSWGAYAMKEQDF-KBPBESRZSA-N 0 0 289.335 0.543 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)[C@H]1CCOC1)C2 ZINC000108529503 186221954 /nfs/dbraw/zinc/22/19/54/186221954.db2.gz DRAOWSHIYYXVGR-SLEUVZQESA-N 0 0 280.368 0.788 40 0 CCABRN O=C1N=C2C=CC=CN2/C1=C1\C(=O)N=C2C=CC=CN21 ZINC000168750505 350830807 /nfs/dbraw/zinc/83/08/07/350830807.db2.gz ZXWRIXZOOFQCKJ-VAWYXSNFSA-N 0 0 264.244 0.846 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)N1CCCCCC1 ZINC000175668744 351138671 /nfs/dbraw/zinc/13/86/71/351138671.db2.gz XGSUSHYYNCPSLR-UHFFFAOYSA-N 0 0 262.375 0.671 40 0 CCABRN CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000217347973 351947060 /nfs/dbraw/zinc/94/70/60/351947060.db2.gz WAMNHAKKTLYHNX-MNOVXSKESA-N 0 0 274.386 0.164 40 0 CCABRN Cc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1N ZINC000217416963 351947730 /nfs/dbraw/zinc/94/77/30/351947730.db2.gz SPERGAAPXBAMAQ-WDEREUQCSA-N 0 0 256.327 0.147 40 0 CCABRN CNC(=O)c1cc(N)ccc1NCCN1CCOCC1 ZINC000225497242 352007385 /nfs/dbraw/zinc/00/73/85/352007385.db2.gz JRIIWROYMADGNR-UHFFFAOYSA-N 0 0 278.356 0.373 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000217988946 351952741 /nfs/dbraw/zinc/95/27/41/351952741.db2.gz QSMLVMYYADFLRJ-ZYHUDNBSSA-N 0 0 269.322 0.571 40 0 CCABRN CCC[C@H]([NH2+]Cc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218753841 351960725 /nfs/dbraw/zinc/96/07/25/351960725.db2.gz NRNNZXKARMFUEL-JTQLQIEISA-N 0 0 252.318 0.886 40 0 CCABRN Nc1cc(=O)[nH]c(CCN2C(=O)c3ccccc3C2=O)n1 ZINC000225324954 352002392 /nfs/dbraw/zinc/00/23/92/352002392.db2.gz BXPGICHOPHNBMI-UHFFFAOYSA-N 0 0 284.275 0.191 40 0 CCABRN CS(=O)(=O)NC[C@@H]1CN(CC2CCC2)Cc2cncn21 ZINC000247533681 352419333 /nfs/dbraw/zinc/41/93/33/352419333.db2.gz PRVOFRHTRHWOSY-CYBMUJFWSA-N 0 0 298.412 0.589 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000247842004 352426038 /nfs/dbraw/zinc/42/60/38/352426038.db2.gz LFFAOJVYEGKLOQ-JTQLQIEISA-N 0 0 265.338 0.823 40 0 CCABRN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(C)(=O)=O ZINC000252516204 352519132 /nfs/dbraw/zinc/51/91/32/352519132.db2.gz QMYLXFDMTWSOQM-BBBLOLIVSA-N 0 0 261.343 0.752 40 0 CCABRN CC(=O)N1C[C@@H]2COCCN2C2(CN(C(C)C)C2)C1 ZINC000604381066 363191251 /nfs/dbraw/zinc/19/12/51/363191251.db2.gz CXSPYZJQHOAAHM-CYBMUJFWSA-N 0 0 267.373 0.012 40 0 biogenic,in-vitro CCABRN COc1cc(NC(=O)N[C@H](C)CN2CCCC2=O)ncn1 ZINC000272926853 353106462 /nfs/dbraw/zinc/10/64/62/353106462.db2.gz GPDFCHRRAXLAJE-SECBINFHSA-N 0 0 293.327 0.618 40 0 CCABRN Cn1nnc2c1CCN[C@@H]2COCc1cccnc1 ZINC000306143812 354173572 /nfs/dbraw/zinc/17/35/72/354173572.db2.gz YNIJUJRMANVLHO-LLVKDONJSA-N 0 0 259.313 0.614 40 0 CCABRN C[C@@H](O)CS(=O)(=O)CC(=O)N1c2ccccc2C[C@H]1C ZINC000331332685 354538617 /nfs/dbraw/zinc/53/86/17/354538617.db2.gz HZZHGAFVQNHZPU-GHMZBOCLSA-N 0 0 297.376 0.760 40 0 CCABRN CN1CCO[C@H]2CCN(C(=O)c3ccncc3F)C[C@@H]21 ZINC000108526483 283028525 /nfs/dbraw/zinc/02/85/25/283028525.db2.gz FTCHCWGWZKKLTP-STQMWFEESA-N 0 0 279.315 0.766 40 0 CCABRN CNc1cc(C(F)(F)F)nc(N[C@H](CO)C(C)C)n1 ZINC000329033743 202161760 /nfs/dbraw/zinc/16/17/60/202161760.db2.gz QVPYCTHJTHOKHU-SSDOTTSWSA-N 0 0 278.278 0.810 40 0 CCABRN Cn1cc(Br)c(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)n1 ZINC000329081731 202181252 /nfs/dbraw/zinc/18/12/52/202181252.db2.gz RZJOLFDPYFRNMK-BDINMYNLSA-N 0 0 286.129 0.557 40 0 CCABRN CNC(=O)C1(N2CCC[C@H]2C(=O)N2CCCC2)CCC1 ZINC000096113096 283283750 /nfs/dbraw/zinc/28/37/50/283283750.db2.gz QKUJLUKGWFUMHE-LBPRGKRZSA-N 0 0 279.384 0.742 40 0 biogenic,in-vitro CCABRN O=C1C[C@@H](c2ccc3c(c2)OCO3)N2NC=NC2=N1 ZINC000409375892 358110736 /nfs/dbraw/zinc/11/07/36/358110736.db2.gz QNCRJUNEACPNLS-QMMMGPOBSA-N 0 0 258.237 0.591 40 0 CCABRN NC(=O)c1cc(-n2cnnc2)ccc1N1CCOCC1 ZINC000226279726 283363897 /nfs/dbraw/zinc/36/38/97/283363897.db2.gz PEEPOXRHYBYMBD-UHFFFAOYSA-N 0 0 273.296 0.203 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@@]12CCN(C(=O)c1cn(C)cn1)C2 ZINC000108536642 283407821 /nfs/dbraw/zinc/40/78/21/283407821.db2.gz WKOXEOVZFSWEKC-NHYWBVRUSA-N 0 0 290.367 0.799 40 0 CCABRN CN(C)C(=O)[C@H]1CN(C(=O)C2CCC2)Cc2ccnn21 ZINC000575403485 359042709 /nfs/dbraw/zinc/04/27/09/359042709.db2.gz FUBFCWSOVAOUCU-GFCCVEGCSA-N 0 0 276.340 0.655 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)C(C)C)Cc2ccnn21 ZINC000575406786 359043879 /nfs/dbraw/zinc/04/38/79/359043879.db2.gz TUHUJJLOTIZPHG-LLVKDONJSA-N 0 0 264.329 0.559 40 0 CCABRN Cc1cc(C)nc(N2C[C@H](O)[C@@H](CC(=O)N(C)C)C2)n1 ZINC000585276885 359258171 /nfs/dbraw/zinc/25/81/71/359258171.db2.gz SLWZOCDHLPLOEJ-RYUDHWBXSA-N 0 0 278.356 0.369 40 0 CCABRN CNC(=O)C[C@@]1(COC)CN(Cc2ccncc2)CCO1 ZINC000585277803 359259308 /nfs/dbraw/zinc/25/93/08/359259308.db2.gz YBZQTLXUHJMZHL-HNNXBMFYSA-N 0 0 293.367 0.435 40 0 CCABRN COCCN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O ZINC000585107844 359248983 /nfs/dbraw/zinc/24/89/83/359248983.db2.gz RGSZNSYBNYSCFC-VXGBXAGGSA-N 0 0 298.358 0.832 40 0 CCABRN O=C(C[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2O1)N1CCC1 ZINC000585109406 359249574 /nfs/dbraw/zinc/24/95/74/359249574.db2.gz NMGLBLQNIPNXOD-SDDRHHMPSA-N 0 0 296.342 0.727 40 0 CCABRN CN1Cc2ccnn2[C@@H](CCNS(=O)(=O)C2CC2)C1 ZINC000585112173 359249829 /nfs/dbraw/zinc/24/98/29/359249829.db2.gz KIEOMLGYWPFQBX-NSHDSACASA-N 0 0 284.385 0.342 40 0 CCABRN CCn1cc2c(n1)[C@@H](COC)CN(C(=O)C1CC(O)C1)C2 ZINC000585110990 359250328 /nfs/dbraw/zinc/25/03/28/359250328.db2.gz OVENGBVAQLZWLT-YXMLORGKSA-N 0 0 293.367 0.746 40 0 CCABRN CNC(=O)CC[C@]1(OC)CCCN(Cc2ncc[nH]2)C1 ZINC000585275240 359256465 /nfs/dbraw/zinc/25/64/65/359256465.db2.gz AXHIOWKSSWFPAT-CQSZACIVSA-N 0 0 280.372 0.917 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(Cc2nccn2C)C1 ZINC000585277436 359259960 /nfs/dbraw/zinc/25/99/60/359259960.db2.gz WNPPSNICMYEAPT-CQSZACIVSA-N 0 0 280.372 0.273 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1coc(C)n1 ZINC000585275912 359257768 /nfs/dbraw/zinc/25/77/68/359257768.db2.gz AXTKSWBERRYTRF-ZDUSSCGKSA-N 0 0 281.312 0.480 40 0 CCABRN CC1(C)C[C@@H]2CN(C(=O)CC[C@@H]([NH3+])C(=O)[O-])CC[C@@H]2O1 ZINC000585286488 359260923 /nfs/dbraw/zinc/26/09/23/359260923.db2.gz RRTQXPJLSXXSQM-MXWKQRLJSA-N 0 0 284.356 0.595 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)C=Cc2c[nH]cn2)[C@H]1O ZINC000585291258 359263672 /nfs/dbraw/zinc/26/36/72/359263672.db2.gz NZRLSUCJNSATPN-LBLPNFBJSA-N 0 0 251.286 0.077 40 0 CCABRN O=C(Nc1cnc(-n2cccn2)nc1)c1ncccn1 ZINC000224244563 189741270 /nfs/dbraw/zinc/74/12/70/189741270.db2.gz XEQUSPBWAVEHNA-UHFFFAOYSA-N 0 0 267.252 0.705 40 0 CCABRN C[C@H](c1nnnn1C)S(=O)(=O)c1nccs1 ZINC000330960356 203420971 /nfs/dbraw/zinc/42/09/71/203420971.db2.gz ORDUHLCMNJTVON-RXMQYKEDSA-N 0 0 259.316 0.202 40 0 CCABRN C[C@](O)(C(=O)N[C@@H]1CCN(CC(F)F)C1)C1CC1 ZINC000333097116 205026976 /nfs/dbraw/zinc/02/69/76/205026976.db2.gz BXBMRWJIHFIKOT-BXKDBHETSA-N 0 0 262.300 0.603 40 0 CCABRN O=C(Nc1ccncc1)[C@H]1CC(=O)Nc2ncnn21 ZINC000016989717 284382233 /nfs/dbraw/zinc/38/22/33/284382233.db2.gz FCAAEZCZVCZRIH-MRVPVSSYSA-N 0 0 258.241 0.195 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)c3ccncn3)C2)C1 ZINC000247897923 189942458 /nfs/dbraw/zinc/94/24/58/189942458.db2.gz VDZDNFKVOGAMJV-SECBINFHSA-N 0 0 265.338 0.823 40 0 CCABRN CCN(CC)C(=O)[C@@H]1CN(C(C)=O)Cc2cn(C)nc21 ZINC000019701334 284529347 /nfs/dbraw/zinc/52/93/47/284529347.db2.gz VJVNYGCJSAYPNT-GFCCVEGCSA-N 0 0 278.356 0.734 40 0 CCABRN O=c1/c(=C/NCc2ccccc2)sc2ncnn12 ZINC000256055830 190006135 /nfs/dbraw/zinc/00/61/35/190006135.db2.gz VRZJOZPJJOCLTP-YFHOEESVSA-N 0 0 258.306 0.398 40 0 CCABRN CO[C@H]1CN(C(=O)c2cnn(C)c2)CC[C@@]12CCCO2 ZINC000257202762 190011124 /nfs/dbraw/zinc/01/11/24/190011124.db2.gz ANHTUOAHAFGICW-JSGCOSHPSA-N 0 0 279.340 0.830 40 0 CCABRN Cc1nccc(CN2CCO[C@H](c3nccnc3N)C2)n1 ZINC000257206609 190011706 /nfs/dbraw/zinc/01/17/06/190011706.db2.gz BEEAGXUBXYTRIT-LBPRGKRZSA-N 0 0 286.339 0.731 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)Cc2ccc(C)s2)CCO1 ZINC000257208753 190011969 /nfs/dbraw/zinc/01/19/69/190011969.db2.gz BNMHPPXAOQGSTL-AWEZNQCLSA-N 0 0 296.392 0.963 40 0 CCABRN Cc1nc([C@@H]2COCCN2Cc2c[nH]cn2)cc(=O)[nH]1 ZINC000257230870 190015917 /nfs/dbraw/zinc/01/59/17/190015917.db2.gz GEGIBIWGKZOLHT-LBPRGKRZSA-N 0 0 275.312 0.787 40 0 CCABRN O=C(CN1CCOCC1)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000257227965 190016270 /nfs/dbraw/zinc/01/62/70/190016270.db2.gz FRUHYIKURZEZPT-LLVKDONJSA-N 0 0 264.329 0.058 40 0 CCABRN CCS(=O)(=O)NCc1cnc(C)nc1[C@H]1CCCN1C ZINC000257216696 190014171 /nfs/dbraw/zinc/01/41/71/190014171.db2.gz CVSOZTQUQXOEBA-GFCCVEGCSA-N 0 0 298.412 0.991 40 0 CCABRN COCCN1C(=O)CO[C@H]2CN(Cc3ccsc3)C[C@@H]21 ZINC000257227395 190015159 /nfs/dbraw/zinc/01/51/59/190015159.db2.gz FPBUAPJYPIZUOP-STQMWFEESA-N 0 0 296.392 0.806 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)c3cnc[nH]c3=O)CCO2)n1 ZINC000257224805 190015200 /nfs/dbraw/zinc/01/52/00/190015200.db2.gz FDKOSVJRVFFMCP-JTQLQIEISA-N 0 0 289.295 0.427 40 0 CCABRN O=C(N[C@H]1CCCNC1=O)c1cncc(-c2cncnc2)c1 ZINC000257268137 190024068 /nfs/dbraw/zinc/02/40/68/190024068.db2.gz MKJXNOLTPFSJGM-ZDUSSCGKSA-N 0 0 297.318 0.547 40 0 CCABRN CNc1nccnc1[C@@H]1CN(C(=O)c2ccon2)CCO1 ZINC000257269571 190024073 /nfs/dbraw/zinc/02/40/73/190024073.db2.gz MQNLMPTYPLUGCJ-JTQLQIEISA-N 0 0 289.295 0.720 40 0 CCABRN Cc1nccn1[C@@H]1CC[C@@H](NC(=O)c2ncoc2C)[C@H]1O ZINC000257276529 190025566 /nfs/dbraw/zinc/02/55/66/190025566.db2.gz NUDBJPQZHJCNJF-NQBHXWOUSA-N 0 0 290.323 0.982 40 0 CCABRN O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1ccncn1 ZINC000257284185 190026446 /nfs/dbraw/zinc/02/64/46/190026446.db2.gz PBOUFGBPPYNYTF-RAIGVLPGSA-N 0 0 287.323 0.558 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)C2CCOCC2)[C@H]1O ZINC000257288885 190027351 /nfs/dbraw/zinc/02/73/51/190027351.db2.gz PWBPECBAMVWQEY-JHJVBQTASA-N 0 0 271.357 0.800 40 0 CCABRN Cn1cnc(C(=O)N2CCC3(CC2)OCCC[C@@H]3O)c1 ZINC000257274035 190024419 /nfs/dbraw/zinc/02/44/19/190024419.db2.gz NJGQDNYGKPXUDP-LBPRGKRZSA-N 0 0 279.340 0.566 40 0 CCABRN Cc1nccc([C@H]2CN(C(=O)Cn3cccn3)CCO2)n1 ZINC000257296603 190028593 /nfs/dbraw/zinc/02/85/93/190028593.db2.gz RDNGINYXWYBBBF-CYBMUJFWSA-N 0 0 287.323 0.582 40 0 CCABRN CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1cncnc1 ZINC000257301517 190030029 /nfs/dbraw/zinc/03/00/29/190030029.db2.gz RYVDUXGSVGERCD-OAHLLOKOSA-N 0 0 298.350 0.504 40 0 CCABRN Nc1nccnc1[C@@H]1CN(C(=O)c2ccnnc2)CCO1 ZINC000257306589 190031114 /nfs/dbraw/zinc/03/11/14/190031114.db2.gz SUYPLPXSATXQNT-JTQLQIEISA-N 0 0 286.295 0.063 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H]1O ZINC000257317107 190032776 /nfs/dbraw/zinc/03/27/76/190032776.db2.gz VILLPGJXYWWFLH-IRUJWGPZSA-N 0 0 279.292 0.683 40 0 CCABRN CN1C(=O)CO[C@H]2CCN(C(=O)C3CCOCC3)CC[C@@H]21 ZINC000257331128 190035726 /nfs/dbraw/zinc/03/57/26/190035726.db2.gz XRMZBZQPIIFDDP-STQMWFEESA-N 0 0 296.367 0.261 40 0 CCABRN CC(=O)N[C@H]1CCN(Cc2cscn2)CC[C@@H]1O ZINC000257342052 190036873 /nfs/dbraw/zinc/03/68/73/190036873.db2.gz ZMWHXIFSGXGOGP-RYUDHWBXSA-N 0 0 269.370 0.605 40 0 CCABRN O=C(c1ccsc1)N1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000257294582 296279040 /nfs/dbraw/zinc/27/90/40/296279040.db2.gz QUTDIMBXXQEARZ-IUCAKERBSA-N 0 0 252.295 0.088 40 0 CCABRN Cc1cc(C(=O)N2CCOC[C@H]2c2cc[nH]n2)no1 ZINC000257251266 291714221 /nfs/dbraw/zinc/71/42/21/291714221.db2.gz JQBICQKKAUYIPO-NSHDSACASA-N 0 0 262.269 0.920 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Nc1ccccc1 ZINC000017316078 296438334 /nfs/dbraw/zinc/43/83/34/296438334.db2.gz CJZDDUFLNSBBTF-USZNOCQGSA-N 0 0 256.261 0.952 40 0 CCABRN O=C([O-])COc1ccc(Cl)cc1C[NH2+]CCO ZINC000062717120 256723440 /nfs/dbraw/zinc/72/34/40/256723440.db2.gz LWPYIFZCSDCDGA-UHFFFAOYSA-N 0 0 259.689 0.885 40 0 CCABRN CC(=O)N1CC[C@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 ZINC000096268792 256839356 /nfs/dbraw/zinc/83/93/56/256839356.db2.gz NOYJKONUBGBFCQ-JSGCOSHPSA-N 0 0 266.341 0.636 40 0 CCABRN CN1c2ccccc2[C@]2(C[C@H]2C(=O)NCCO)C1=O ZINC000096243442 256830886 /nfs/dbraw/zinc/83/08/86/256830886.db2.gz SIOALRDYQPAAGH-HZMBPMFUSA-N 0 0 260.293 0.029 40 0 CCABRN COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccncc1 ZINC000096245843 256832443 /nfs/dbraw/zinc/83/24/43/256832443.db2.gz JILOBCOXBOALBX-STQMWFEESA-N 0 0 289.335 0.543 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)N1CCOCC1)CC2 ZINC000096254999 256835817 /nfs/dbraw/zinc/83/58/17/256835817.db2.gz AJVMYFZRDZMWOH-UHFFFAOYSA-N 0 0 276.340 0.638 40 0 CCABRN CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H](CO)[C@H]2O1 ZINC000003851422 388757908 /nfs/dbraw/zinc/75/79/08/388757908.db2.gz POORJMIIHXHXAV-CHHOWFRJSA-N 0 0 260.286 0.375 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(O)c3)[C@H]2C1 ZINC000012139630 388778582 /nfs/dbraw/zinc/77/85/82/388778582.db2.gz YFZQFRADKUKLJL-UWVGGRQHSA-N 0 0 284.362 0.252 40 0 CCABRN CCn1c2nc(-c3cccs3)nc(C(N)=O)c2[nH]c1=O ZINC000012114162 388778691 /nfs/dbraw/zinc/77/86/91/388778691.db2.gz SELSDFRRYCFLPT-UHFFFAOYSA-N 0 0 289.320 0.967 40 0 CCABRN C[S@]1(=O)=NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)CC1 ZINC000016942582 388790646 /nfs/dbraw/zinc/79/06/46/388790646.db2.gz WTSOYGJVWCXAJC-WVDJIFEKSA-N 0 0 292.316 0.679 40 0 CCABRN CC(=O)OC1=CN(C)S(=O)(=O)[C@@H]2C=CS[C@H]12 ZINC000036082446 388838292 /nfs/dbraw/zinc/83/82/92/388838292.db2.gz UUTGXUIZRQYJTD-RKDXNWHRSA-N 0 0 261.324 0.664 40 0 CCABRN Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2[C@]23C=C[C@]12CC=CC3 ZINC000045070895 388873393 /nfs/dbraw/zinc/87/33/93/388873393.db2.gz VCYLHQAOXOQRAP-AGCIHXOGSA-N 0 0 269.304 0.907 40 0 CCABRN CN1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1 ZINC000072206381 388959832 /nfs/dbraw/zinc/95/98/32/388959832.db2.gz YIEAFXUNUVTOQC-UHFFFAOYSA-N 0 0 268.338 0.435 40 0 CCABRN CN1CCN(S(=O)(=O)c2c[nH]ccc2=S)CC1 ZINC000072210667 388960834 /nfs/dbraw/zinc/96/08/34/388960834.db2.gz WAPCVLKCNQRBNF-UHFFFAOYSA-N 0 0 273.383 0.306 40 0 CCABRN COc1c(Cl)cncc1S(=O)(=O)N1CCNCC1 ZINC000072210778 388960925 /nfs/dbraw/zinc/96/09/25/388960925.db2.gz PBESWVTWMAEUII-UHFFFAOYSA-N 0 0 291.760 0.338 40 0 CCABRN CC(C)N1CCN(C(=O)c2cncs2)[C@H](C(N)=O)C1 ZINC000072368431 388961279 /nfs/dbraw/zinc/96/12/79/388961279.db2.gz DLKVBNSDYHOIDF-VIFPVBQESA-N 0 0 282.369 0.163 40 0 CCABRN COCCNC(=O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000072381151 388961561 /nfs/dbraw/zinc/96/15/61/388961561.db2.gz SYDQUKQTDDISMF-LLVKDONJSA-N 0 0 264.329 0.456 40 0 CCABRN CC(C)(C)OC(=O)NC[C@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000079410404 388996148 /nfs/dbraw/zinc/99/61/48/388996148.db2.gz RIVQSUHFJYLXDU-SECBINFHSA-N 0 0 258.318 0.918 40 0 CCABRN NC(=O)N1CC[C@@]2(CCN(Cc3ccccn3)C2=O)C1 ZINC000096159499 389046152 /nfs/dbraw/zinc/04/61/52/389046152.db2.gz PGFMDSRMSSVCMI-AWEZNQCLSA-N 0 0 274.324 0.585 40 0 CCABRN NC(=O)N1CC[C@@]2(CCN(c3cccnc3)C2=O)C1 ZINC000096159535 389046190 /nfs/dbraw/zinc/04/61/90/389046190.db2.gz BPSPQSASMBUDJP-CYBMUJFWSA-N 0 0 260.297 0.589 40 0 CCABRN CCS(=O)(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1 ZINC000096157404 389046201 /nfs/dbraw/zinc/04/62/01/389046201.db2.gz CAAJGBVKOVAHDS-GFCCVEGCSA-N 0 0 280.349 0.849 40 0 CCABRN O=C(c1cnccn1)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096182321 389046821 /nfs/dbraw/zinc/04/68/21/389046821.db2.gz GLBVGSACQLFSHQ-TXEJJXNPSA-N 0 0 296.334 0.475 40 0 CCABRN COc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 ZINC000096183756 389047808 /nfs/dbraw/zinc/04/78/08/389047808.db2.gz PQNZOAZMKCOGCA-NEPJUHHUSA-N 0 0 296.348 0.347 40 0 CCABRN CNC(=O)c1cnc2n1CCN(C(=O)CC(C)C)C2 ZINC000096198638 389050661 /nfs/dbraw/zinc/05/06/61/389050661.db2.gz QJLBBJLLXVTOGN-UHFFFAOYSA-N 0 0 264.329 0.631 40 0 CCABRN Cc1ccc(N2CCC3(CC2)OCC(=O)N[C@H]3C)nn1 ZINC000096201488 389051071 /nfs/dbraw/zinc/05/10/71/389051071.db2.gz QEGBTISZMWUVFP-NSHDSACASA-N 0 0 276.340 0.659 40 0 CCABRN Cc1cncc(C(=O)N2C[C@H](C)[C@]3(CCNC3=O)C2)c1 ZINC000096201626 389051677 /nfs/dbraw/zinc/05/16/77/389051677.db2.gz YASXTGNDCOMCPS-NHYWBVRUSA-N 0 0 273.336 0.988 40 0 CCABRN COCC(=O)NC[C@H]1CCC[C@]2(CCN(C(C)=O)C2)O1 ZINC000096206078 389052588 /nfs/dbraw/zinc/05/25/88/389052588.db2.gz NGOQUISGCAQXKJ-TZMCWYRMSA-N 0 0 284.356 0.309 40 0 CCABRN COC[C@H]1C(=O)NCC12CCN(C(=O)c1ccoc1)CC2 ZINC000096208329 389052693 /nfs/dbraw/zinc/05/26/93/389052693.db2.gz JTRUFOKZCIEJCW-LBPRGKRZSA-N 0 0 292.335 0.894 40 0 CCABRN CN1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1=O ZINC000096223830 389054064 /nfs/dbraw/zinc/05/40/64/389054064.db2.gz ITSIGBMHTIXHAE-CQSZACIVSA-N 0 0 274.324 0.561 40 0 CCABRN O=C([C@H]1C[C@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 ZINC000096243402 389055570 /nfs/dbraw/zinc/05/55/70/389055570.db2.gz MFAFZUOQAPAEMQ-MLGOLLRUSA-N 0 0 286.331 0.880 40 0 CCABRN CCC(=O)N1CC[C@]2(C1)COCc1cnc(N(C)C)nc12 ZINC000096244027 389055598 /nfs/dbraw/zinc/05/55/98/389055598.db2.gz BVPOQHNQRVWPLT-HNNXBMFYSA-N 0 0 290.367 0.953 40 0 CCABRN Cc1cnc(N2C[C@H]3OCC(=O)N(CC(C)C)[C@@H]3C2)nc1 ZINC000096246287 389056265 /nfs/dbraw/zinc/05/62/65/389056265.db2.gz OBNINNGVMHPINV-CHWSQXEVSA-N 0 0 290.367 0.857 40 0 CCABRN CC(C)NC(=O)N1C[C@H]2C[C@H](C(=O)N(C)C)[C@@H](C1)O2 ZINC000096252845 389056670 /nfs/dbraw/zinc/05/66/70/389056670.db2.gz QJDUXZVUYHRGPT-OUAUKWLOSA-N 0 0 269.345 0.282 40 0 CCABRN COc1ccc([C@@H](O)[C@@H](CO)S(C)(=O)=O)cc1 ZINC000096521889 389064142 /nfs/dbraw/zinc/06/41/42/389064142.db2.gz XISHJMRYWZRHCI-GHMZBOCLSA-N 0 0 260.311 0.134 40 0 CCABRN CCS(=O)(=O)C[C@]1(c2ccccc2)OC[C@@H](CO)O1 ZINC000096531772 389065605 /nfs/dbraw/zinc/06/56/05/389065605.db2.gz VPAXKCPBZLDHCA-OLZOCXBDSA-N 0 0 286.349 0.682 40 0 CCABRN CS(=O)(=O)N1CC[C@@H](Cc2ccc(Cl)nn2)C1 ZINC000205706355 389129951 /nfs/dbraw/zinc/12/99/51/389129951.db2.gz NUGLFVGKRYDVIC-QMMMGPOBSA-N 0 0 275.761 0.954 40 0 CCABRN Cc1ncsc1CN1CCO[C@](C)(C(N)=O)C1 ZINC000205681705 389130336 /nfs/dbraw/zinc/13/03/36/389130336.db2.gz BSXXYDDXZNLBCI-NSHDSACASA-N 0 0 255.343 0.528 40 0 CCABRN C[C@@H](CNC(=O)CN1C[C@@H](C)O[C@@H](C)C1)n1cncn1 ZINC000253375412 389267315 /nfs/dbraw/zinc/26/73/15/389267315.db2.gz PSDPGBXDKBJBDA-SDDRHHMPSA-N 0 0 281.360 0.065 40 0 CCABRN Cn1cc(N)c(=O)c(I)c1 ZINC000252479675 389264379 /nfs/dbraw/zinc/26/43/79/389264379.db2.gz BJSFOXGUZPEVFT-UHFFFAOYSA-N 0 0 250.039 0.572 40 0 CCABRN NC(=O)CN1CCC[C@](O)(COc2ccc(F)cc2)C1 ZINC000257320142 389269630 /nfs/dbraw/zinc/26/96/30/389269630.db2.gz VVNUCHHKKSMDGZ-CQSZACIVSA-N 0 0 282.315 0.517 40 0 CCABRN CCCn1cc(S(N)(=O)=O)c(Br)n1 ZINC000408716086 389376209 /nfs/dbraw/zinc/37/62/09/389376209.db2.gz ISIYITHHYHXWGC-UHFFFAOYSA-N 0 0 268.136 0.703 40 0 CCABRN Cc1[nH]nc2ncc(NC(=O)c3nccnc3N)cc12 ZINC000174385737 389520276 /nfs/dbraw/zinc/52/02/76/389520276.db2.gz DEKKNBRVQGKZIG-UHFFFAOYSA-N 0 0 269.268 0.891 40 0 CCABRN CCCn1nnnc1NC(=S)NC(=O)C(C)(C)C ZINC000000569494 169670159 /nfs/dbraw/zinc/67/01/59/169670159.db2.gz YYMILDPZQJKZOA-UHFFFAOYSA-N 0 0 270.362 0.942 40 0 CCABRN CCc1cnc(Cn2cnc3c(cnn3C)c2=O)o1 ZINC000525199050 390660984 /nfs/dbraw/zinc/66/09/84/390660984.db2.gz QWMNUIMQKUIPSN-UHFFFAOYSA-N 0 0 259.269 0.729 40 0 CCABRN COC(=O)[C@]12C[C@H]3C[C@H](C[C@@](C(=O)OC)(C1)C3=O)C2=O ZINC000000126545 291992795 /nfs/dbraw/zinc/99/27/95/291992795.db2.gz AGCGBVXRBQTMPO-VAXLJCBTSA-N 0 0 280.276 0.277 40 0 CCABRN CN(C)C(=O)NC1CC2(C1)CCN(S(C)(=O)=O)CC2 ZINC000108528087 288982344 /nfs/dbraw/zinc/98/23/44/288982344.db2.gz PYWXWBSMVTZYQB-UHFFFAOYSA-N 0 0 289.401 0.462 40 0 CCABRN CCOCC(=O)N1CCC[C@@]2(CCNC2=O)CC1 ZINC000108527633 286022117 /nfs/dbraw/zinc/02/21/17/286022117.db2.gz ONIDHKPQIOQLGQ-CYBMUJFWSA-N 0 0 254.330 0.542 40 0 CCABRN COc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1 ZINC000004721757 286360211 /nfs/dbraw/zinc/36/02/11/286360211.db2.gz XYJRGVJSLFHWGU-IFQILLTASA-N 0 0 260.293 0.761 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(CO)CO ZINC000218395082 286631921 /nfs/dbraw/zinc/63/19/21/286631921.db2.gz VDWMCMCKOICZOU-QWRGUYRKSA-N 0 0 274.313 0.307 40 0 CCABRN CC[C@H](Sc1nnc2[nH]c(=O)cc(C)n21)C(=O)OC ZINC000004249986 169949448 /nfs/dbraw/zinc/94/94/48/169949448.db2.gz WOKLEERAZUNCMS-ZETCQYMHSA-N 0 0 282.325 0.770 40 0 CCABRN CC(C)(C)OC(=O)NC[C@@H](O)CC[C@H]([NH3+])C(=O)[O-] ZINC000004899670 170037902 /nfs/dbraw/zinc/03/79/02/170037902.db2.gz OOAMGZCSNWGRDG-YUMQZZPRSA-N 0 0 262.306 0.064 40 0 CCABRN COC(=O)Cn1c(C(=O)OC)cc2c1ccn2C ZINC000005000620 170052880 /nfs/dbraw/zinc/05/28/80/170052880.db2.gz XATHDRFTLRPYRL-UHFFFAOYSA-N 0 0 250.254 0.939 40 0 CCABRN COCCNC(=O)C(=O)Nc1ccc(C)c(F)c1 ZINC000005251186 170079535 /nfs/dbraw/zinc/07/95/35/170079535.db2.gz SZDDKCFXOBJNDU-UHFFFAOYSA-N 0 0 254.261 0.835 40 0 CCABRN CNC(=O)NC[C@H]1CCC[C@H](CNC(=O)NC)C1 ZINC000005525899 170108404 /nfs/dbraw/zinc/10/84/04/170108404.db2.gz QOGTYBZXONBZDI-UWVGGRQHSA-N 0 0 256.350 0.651 40 0 CCABRN CCCCn1c(=S)[nH]c2c1n(C)c(=O)n(C)c2=O ZINC000005554821 170112675 /nfs/dbraw/zinc/11/26/75/170112675.db2.gz URMPBQMVAJIEQW-UHFFFAOYSA-N 0 0 268.342 0.896 40 0 CCABRN CNC(=S)NCc1ccc(CNC(=S)NC)cc1 ZINC000006639475 170221497 /nfs/dbraw/zinc/22/14/97/170221497.db2.gz WFSIMKQPIZWWHG-UHFFFAOYSA-N 0 0 282.438 0.874 40 0 CCABRN CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] ZINC000008214664 170324893 /nfs/dbraw/zinc/32/48/93/170324893.db2.gz YZZCJYJBCUJISI-UHFFFAOYSA-N 0 0 269.166 0.008 40 0 investigational CCABRN CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC)cc1 ZINC000008225341 170325616 /nfs/dbraw/zinc/32/56/16/170325616.db2.gz FGDFYHVCQXRBOG-UHFFFAOYSA-N 0 0 286.353 0.452 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C)c(F)c1 ZINC000009982457 170392740 /nfs/dbraw/zinc/39/27/40/170392740.db2.gz KDDQSANOQUEYDT-VIFPVBQESA-N 0 0 268.288 0.960 40 0 CCABRN CCN1CCN(C(=O)c2cnc3ncnn3c2C)CC1 ZINC000013942798 170610559 /nfs/dbraw/zinc/61/05/59/170610559.db2.gz XTCGLXWRGTZRKN-UHFFFAOYSA-N 0 0 274.328 0.210 40 0 CCABRN C[C@@H](NC(=O)C[C@H]([NH2+]CCO)C(=O)[O-])c1ccccc1 ZINC000016737538 170710893 /nfs/dbraw/zinc/71/08/93/170710893.db2.gz QLNSYTMSXJSFRR-PWSUYJOCSA-N 0 0 280.324 0.289 40 0 CCABRN COc1ccc(NC(=O)C(=S)NN2CCOCC2)cc1 ZINC000020249121 171102135 /nfs/dbraw/zinc/10/21/35/171102135.db2.gz GDPTVYGGMAASPX-UHFFFAOYSA-N 0 0 295.364 0.798 40 0 CCABRN CC(=O)c1ccc(OC[C@@H](O)CN2CCOCC2)cc1 ZINC000020347346 171154440 /nfs/dbraw/zinc/15/44/40/171154440.db2.gz SSSRBUFYSWCOQT-AWEZNQCLSA-N 0 0 279.336 0.961 40 0 aggregator CCABRN O=C(/C=c1/sc2n(c1=O)CCCN=2)Nc1ccccc1 ZINC000020523178 171236126 /nfs/dbraw/zinc/23/61/26/171236126.db2.gz YQLDAQXTIUWOCK-PKNBQFBNSA-N 0 0 287.344 0.352 40 0 CCABRN CC(=O)N[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC000022057133 171351052 /nfs/dbraw/zinc/35/10/52/171351052.db2.gz SMWQTDMSXSQXOI-VXGBXAGGSA-N 0 0 289.328 0.598 40 0 in-vitro CCABRN O=C(COc1ccccc1)Nc1nc2[nH]cnc2c(=O)[nH]1 ZINC000022065743 171352098 /nfs/dbraw/zinc/35/20/98/171352098.db2.gz VXZMETBWWUIXNK-UHFFFAOYSA-N 0 0 285.263 0.664 40 0 in-vitro CCABRN C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(C)CC1 ZINC000022585606 171392571 /nfs/dbraw/zinc/39/25/71/171392571.db2.gz DDVDLAKETSUXRT-OLZOCXBDSA-N 0 0 253.390 0.929 40 0 CCABRN NC(=O)Cc1nc(-c2cncc(Br)c2)n[nH]1 ZINC000026463149 171485419 /nfs/dbraw/zinc/48/54/19/171485419.db2.gz GUYRHAGNHVVIKN-UHFFFAOYSA-N 0 0 282.101 0.657 40 0 CCABRN Clc1ncnc2c1ncn2CCN1CCOCC1 ZINC000038580000 174148050 /nfs/dbraw/zinc/14/80/50/174148050.db2.gz HFALQBLJCOFGED-UHFFFAOYSA-N 0 0 267.720 0.812 40 0 CCABRN CCCCC[C@H](O)CCCC(=O)OC[C@H](O)CO ZINC000038654406 174150680 /nfs/dbraw/zinc/15/06/80/174150680.db2.gz ILJDYMFZBMWGGZ-NWDGAFQWSA-N 0 0 262.346 0.994 40 0 endogenous,in-man CCABRN CCNC(=O)N[C@@H]1[C@@H](C2CCCCC2)C[C@@H](O)[C@H]1O ZINC000072321608 176368848 /nfs/dbraw/zinc/36/88/48/176368848.db2.gz GLGDYCZNHXCMLE-FDYHWXHSSA-N 0 0 270.373 0.996 40 0 biogenic,in-vitro CCABRN Cn1ccc(C(=O)N2CCC[C@H](c3cc(CO)n[nH]3)C2)n1 ZINC000072364220 176378913 /nfs/dbraw/zinc/37/89/13/176378913.db2.gz YEEAKHWCSDMVOH-JTQLQIEISA-N 0 0 289.339 0.655 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)Cc2ccc(Cl)cc2)CCO1 ZINC000072379572 176386628 /nfs/dbraw/zinc/38/66/28/176386628.db2.gz SGUMBZACWBMFRL-CQSZACIVSA-N 0 0 296.754 0.985 40 0 CCABRN COCCC(=O)N1CC[C@@H](c2ccnc(N)n2)C1 ZINC000072383344 176389036 /nfs/dbraw/zinc/38/90/36/176389036.db2.gz WTKZHUWSTDKURJ-SECBINFHSA-N 0 0 250.302 0.411 40 0 CCABRN Cn1nc(C2CN(C(=O)c3cnccn3)C2)c2nccnc21 ZINC000072385286 176390032 /nfs/dbraw/zinc/39/00/32/176390032.db2.gz GLECESVKFGDDDB-UHFFFAOYSA-N 0 0 295.306 0.393 40 0 CCABRN O=C(CN1CCOCC1)N1CCC(c2cnccn2)CC1 ZINC000072385600 176390439 /nfs/dbraw/zinc/39/04/39/176390439.db2.gz AVOPYLAKZQZYSU-UHFFFAOYSA-N 0 0 290.367 0.515 40 0 CCABRN Cn1cc(C(=O)N2CCC(C)(c3nncn3C)CC2)cn1 ZINC000072386009 176391196 /nfs/dbraw/zinc/39/11/96/176391196.db2.gz ATQKDEDSDTUYRW-UHFFFAOYSA-N 0 0 288.355 0.743 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@H]2c2n[nH]cc2C(N)=O)n1 ZINC000072388636 176393510 /nfs/dbraw/zinc/39/35/10/176393510.db2.gz VAGAVPHYKDMLAR-JTQLQIEISA-N 0 0 288.311 0.219 40 0 CCABRN CCNS(=O)(=O)c1ccc2nc3n(c(=O)c2c1)CCC3 ZINC000256050146 544934153 /nfs/dbraw/zinc/93/41/53/544934153.db2.gz CXSUCCSSGXHCLE-UHFFFAOYSA-N 0 0 293.348 0.641 40 0 CCABRN CC(=O)N1CCN(c2ncc3c(n2)CCCC3=O)CC1 ZINC000019017879 275463198 /nfs/dbraw/zinc/46/31/98/275463198.db2.gz HEOSWHFBCLTCJG-UHFFFAOYSA-N 0 0 274.324 0.664 40 0 CCABRN CC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2C ZINC000096143001 277010816 /nfs/dbraw/zinc/01/08/16/277010816.db2.gz QINCIVSAZAYHEF-ZDUSSCGKSA-N 0 0 280.349 0.768 40 0 CCABRN CC(=O)N1C[C@H](NC(=O)C2CC2)[C@@H]2OCCC[C@@H]21 ZINC000096064568 277018872 /nfs/dbraw/zinc/01/88/72/277018872.db2.gz SCAANIAIOOBGOP-SRVKXCTJSA-N 0 0 252.314 0.291 40 0 CCABRN COC(=O)/C=c1/sc2n(c1=O)[C@@H](C)c1ccccc1N=2 ZINC000005723605 277306851 /nfs/dbraw/zinc/30/68/51/277306851.db2.gz XVZYOHGUODQRAW-LBTPYSACSA-N 0 0 288.328 0.737 40 0 CCABRN CC(=O)O[C@@H]1S[C@H](OC(C)=O)[C@@H]2OC(=O)O[C@H]12 ZINC000005574477 278221007 /nfs/dbraw/zinc/22/10/07/278221007.db2.gz KLLNIGSJTTUBHJ-SOSBWXJGSA-N 0 0 262.239 0.416 40 0 CCABRN Cc1nc2n(n1)CCN(C(=O)c1ccc3c(c1)OCO3)C2 ZINC000072398061 279138421 /nfs/dbraw/zinc/13/84/21/279138421.db2.gz RJZMDRBMFQXDKE-UHFFFAOYSA-N 0 0 286.291 0.971 40 0 CCABRN Cn1c2[nH]c([C@@H]3C[C@@H]4C=C[C@H]3C4)nc2c(=O)n(C)c1=O ZINC000017380900 279314828 /nfs/dbraw/zinc/31/48/28/279314828.db2.gz DHCFSHMXNMARAU-HRDYMLBCSA-N 0 0 272.308 0.640 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(CO)CO ZINC000218423827 280029240 /nfs/dbraw/zinc/02/92/40/280029240.db2.gz XSMADZFHMPUUBH-RYUDHWBXSA-N 0 0 288.340 0.697 40 0 CCABRN C[NH+](C)CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000005719547 289165199 /nfs/dbraw/zinc/16/51/99/289165199.db2.gz CWALOFVVNJBARB-VLEAKVRGSA-N 0 0 253.298 0.614 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccnc3)C(=O)[C@H]12 ZINC000409306484 289218405 /nfs/dbraw/zinc/21/84/05/289218405.db2.gz PXQVMNTVKBPFAI-PUHVVEEASA-N 0 0 256.261 0.915 40 0 CCABRN Cc1nnsc1C(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1 ZINC000108529868 293911554 /nfs/dbraw/zinc/91/15/54/293911554.db2.gz JMWHGJJRLNUKNK-UWVGGRQHSA-N 0 0 282.369 0.392 40 0 CCABRN O=C1CCCN1[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12 ZINC000096064526 304628805 /nfs/dbraw/zinc/62/88/05/304628805.db2.gz GMYMWBCIBSWXFG-BZPMIXESSA-N 0 0 288.351 0.835 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnc[nH]c2=O)n1 ZINC000257260373 301025246 /nfs/dbraw/zinc/02/52/46/301025246.db2.gz LCOIGGZFZZWNPB-SNVBAGLBSA-N 0 0 289.295 0.427 40 0 CCABRN CCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000069535930 521089523 /nfs/dbraw/zinc/08/95/23/521089523.db2.gz HHFBMRYGXTWBCA-MNOVXSKESA-N 0 0 275.370 0.591 40 0 CCABRN Cc1cc(=O)[nH]c(SCC(=O)NC[C@H]2CCCO2)n1 ZINC000012312309 526119880 /nfs/dbraw/zinc/11/98/80/526119880.db2.gz PMCCASHKBXNXPX-SECBINFHSA-N 0 0 283.353 0.466 40 0 CCABRN OCCN1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 ZINC000022036892 527554225 /nfs/dbraw/zinc/55/42/25/527554225.db2.gz HIISXUTWLOGXFH-CQSZACIVSA-N 0 0 298.358 0.175 40 0 CCABRN CCCn1cc(N)c(C(=O)NC[C@@H]2CCCO2)n1 ZINC000685936607 567104311 /nfs/dbraw/zinc/10/43/11/567104311.db2.gz KLMAPOIWKGWFND-VIFPVBQESA-N 0 0 252.318 0.784 40 0 CCABRN [NH3+][C@@H](C(=O)[O-])[C@@]12C[C@@H]3C[C@@H](C[C@@]([C@H]([NH3+])C(=O)[O-])(C3)C1)C2 ZINC000217357238 570307939 /nfs/dbraw/zinc/30/79/39/570307939.db2.gz JOQCTWDVUPQENU-VRKKZCDKSA-N 0 0 282.340 0.397 40 0 CCABRN Cc1ccc([C@H](N)c2nc(Cn3cncn3)n[nH]2)cc1 ZINC000095534114 185006699 /nfs/dbraw/zinc/00/66/99/185006699.db2.gz LKMAZECZIYHXCW-LBPRGKRZSA-N 0 0 269.312 0.801 40 0 CCABRN COC[C@H]1CN(Cc2cnn(C)c2)Cc2cnn(C)c21 ZINC000096060009 185080549 /nfs/dbraw/zinc/08/05/49/185080549.db2.gz ODUVKQLVRTUHLX-CYBMUJFWSA-N 0 0 275.356 0.899 40 0 CCABRN c1ncn(Cc2cnc3n2CCN(Cc2ccncc2)C3)n1 ZINC000096061919 185082984 /nfs/dbraw/zinc/08/29/84/185082984.db2.gz OKSKTIURJPPSMW-UHFFFAOYSA-N 0 0 295.350 0.934 40 0 CCABRN NC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1 ZINC000096063681 185083726 /nfs/dbraw/zinc/08/37/26/185083726.db2.gz SHCMTYUWGKXBRW-PHIMTYICSA-N 0 0 295.364 0.318 40 0 CCABRN CC(C)N1CCc2c(C(=O)N3CCOCC3)nn(C)c2C1 ZINC000096066682 185083929 /nfs/dbraw/zinc/08/39/29/185083929.db2.gz ZEWOCMKWBVFYAY-UHFFFAOYSA-N 0 0 292.383 0.659 40 0 CCABRN O=C1CC[C@H]2[C@H](CCN2S(=O)(=O)Cc2ccccc2)N1 ZINC000096064657 185084974 /nfs/dbraw/zinc/08/49/74/185084974.db2.gz NBNLGXNFIKIRBR-STQMWFEESA-N 0 0 294.376 0.869 40 0 CCABRN O=C([C@H]1CCCO1)N1CC[C@]2(C[C@H](n3cnnc3)CO2)C1 ZINC000096072867 185088793 /nfs/dbraw/zinc/08/87/93/185088793.db2.gz JQCDWYAKPZGKJA-SCRDCRAPSA-N 0 0 292.339 0.390 40 0 CCABRN CN(C)Cc1nn(C)c2c1CCN(S(=O)(=O)C1CC1)C2 ZINC000096084156 185092632 /nfs/dbraw/zinc/09/26/32/185092632.db2.gz MUOZXRPXOVWNPH-UHFFFAOYSA-N 0 0 298.412 0.332 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(C(=O)N(C)C)CC2 ZINC000096087600 185094116 /nfs/dbraw/zinc/09/41/16/185094116.db2.gz QHZXJRGXWBDXLJ-SECBINFHSA-N 0 0 255.318 0.038 40 0 CCABRN CC[C@@H](C)NC(=O)N1Cc2[nH]nc(COCCO)c2C1 ZINC000096094732 185096245 /nfs/dbraw/zinc/09/62/45/185096245.db2.gz HHTOERCHZIUQPI-SECBINFHSA-N 0 0 282.344 0.742 40 0 CCABRN CCn1ncc2c1[C@@H](COC)CN(S(C)(=O)=O)C2 ZINC000096060168 349616730 /nfs/dbraw/zinc/61/67/30/349616730.db2.gz HRBBPRXWMBASRJ-SNVBAGLBSA-N 0 0 273.358 0.408 40 0 CCABRN CO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1 ZINC000096041935 349616790 /nfs/dbraw/zinc/61/67/90/349616790.db2.gz JBTOKQXIRMBDSL-RWMBFGLXSA-N 0 0 298.364 0.649 40 0 CCABRN CCC(=O)N1CCc2nc(N3CCOCC3)nc(C)c2C1 ZINC000096253889 349619274 /nfs/dbraw/zinc/61/92/74/349619274.db2.gz BBLZDUISBXJHKT-UHFFFAOYSA-N 0 0 290.367 0.916 40 0 CCABRN O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CCCCC1 ZINC000096531447 349619764 /nfs/dbraw/zinc/61/97/64/349619764.db2.gz AFIGAUSMMHNVCT-SNVBAGLBSA-N 0 0 261.325 0.887 40 0 CCABRN CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@H]3[C@@H]1O2 ZINC000004933594 295672682 /nfs/dbraw/zinc/67/26/82/295672682.db2.gz BQYLMXPFIILQFA-MOQKELMUSA-N 0 0 276.310 0.651 40 0 CCABRN CCOC(=O)/C(C(N)=S)=C1\NN=C(c2ccncc2)O1 ZINC000100955234 349660567 /nfs/dbraw/zinc/66/05/67/349660567.db2.gz AZEHALNQZATWCU-DHZHZOJOSA-N 0 0 292.320 0.424 40 0 CCABRN COc1ccc(C(=O)C2=C(O)C(=O)OC2)cc1OC ZINC000100401434 349657976 /nfs/dbraw/zinc/65/79/76/349657976.db2.gz ANKNPLFVOPOROF-QMMMGPOBSA-N 0 0 264.233 0.629 40 0 CCABRN O=C1NC(=O)[C@H]2[C@H]1[C@@H](c1ccco1)NN2Cc1ccccc1 ZINC000101801565 349670427 /nfs/dbraw/zinc/67/04/27/349670427.db2.gz POQODQPYHFVSQT-MGPQQGTHSA-N 0 0 297.314 0.982 40 0 CCABRN Cc1cc(F)ccc1-n1ncc2c1ncn(N)c2=N ZINC000103707051 349703828 /nfs/dbraw/zinc/70/38/28/349703828.db2.gz RSEOOMPWKLETCR-UHFFFAOYSA-N 0 0 258.260 0.863 40 0 CCABRN O=C(CO)N1CC[C@H]2OCCN(c3cccnc3)[C@@H]2CC1 ZINC000107255419 349735842 /nfs/dbraw/zinc/73/58/42/349735842.db2.gz XGLPWSGQQKZMAG-ZIAGYGMSSA-N 0 0 291.351 0.270 40 0 CCABRN O=c1[nH]cnc2ccc(NC(=S)NCCO)cc12 ZINC000107577260 349738869 /nfs/dbraw/zinc/73/88/69/349738869.db2.gz SLWGHPVGVOKCED-UHFFFAOYSA-N 0 0 264.310 0.202 40 0 CCABRN CN(C)c1ccc(NC(=O)C(=O)NCCCCCO)cc1 ZINC000170389745 529783692 /nfs/dbraw/zinc/78/36/92/529783692.db2.gz QGDOVLNUGONFJT-UHFFFAOYSA-N 0 0 293.367 0.970 40 0 CCABRN CNC(=O)[C@@H](C)NS(=O)(=O)c1cc(C)ccc1OC ZINC000408550521 529895275 /nfs/dbraw/zinc/89/52/75/529895275.db2.gz DCBYVPWQQFXGNI-SECBINFHSA-N 0 0 286.353 0.416 40 0 CCABRN Cn1c2ccccc2nc1CN1CCN2C(=O)NC[C@H]2C1 ZINC000085436148 179062980 /nfs/dbraw/zinc/06/29/80/179062980.db2.gz CTAPKFCQIFWNBH-NSHDSACASA-N 0 0 285.351 0.783 40 0 biogenic,in-vitro CCABRN CCOC(=O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000000048703 347937471 /nfs/dbraw/zinc/93/74/71/347937471.db2.gz VFHVSLZCBKZJMV-UHFFFAOYSA-N 0 0 262.265 0.263 40 0 CCABRN CCCn1nnnc1SCC(=O)N1CCCC1 ZINC000001357453 347954112 /nfs/dbraw/zinc/95/41/12/347954112.db2.gz XCNOJUUUJIGBOW-UHFFFAOYSA-N 0 0 255.347 0.798 40 0 CCABRN CCCc1nnc(SCC(=O)N2CCOCC2)n1C ZINC000001355930 347954340 /nfs/dbraw/zinc/95/43/40/347954340.db2.gz HUNJTJXOJCUSSR-UHFFFAOYSA-N 0 0 284.385 0.719 40 0 CCABRN CN(C)C(=S)c1nc(C(=S)N(C)C)nc(N(C)C)n1 ZINC000001699986 347960633 /nfs/dbraw/zinc/96/06/33/347960633.db2.gz YZXPLNHLLOQYTE-UHFFFAOYSA-N 0 0 298.441 0.412 40 0 CCABRN COC(=O)Cc1cc(O)c(C(=O)OC)c(O)c1C(=O)OC ZINC000001728895 347961620 /nfs/dbraw/zinc/96/16/20/347961620.db2.gz LJNREXHVXGSNPW-UHFFFAOYSA-N 0 0 298.247 0.387 40 0 CCABRN [NH3+][C@@H](CC(=O)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000001722757 347961698 /nfs/dbraw/zinc/96/16/98/347961698.db2.gz WZVYYIARSVMVEE-VIFPVBQESA-N 0 0 266.253 0.241 40 0 CCABRN COCCCNC(=O)CS(=O)(=O)c1ccc(C)cc1 ZINC000001727002 347961870 /nfs/dbraw/zinc/96/18/70/347961870.db2.gz MYXUINBMAPDANM-UHFFFAOYSA-N 0 0 285.365 0.921 40 0 CCABRN CCOC(=S)SCCC1(C)C(=O)NC(=O)NC1=O ZINC000001752137 347962599 /nfs/dbraw/zinc/96/25/99/347962599.db2.gz YEXVOZSCUPGLSN-UHFFFAOYSA-N 0 0 290.366 0.803 40 0 CCABRN COc1ccccc1-c1c[n+]([O-])c2nc(N)nc(N)c2n1 ZINC000001769550 347962956 /nfs/dbraw/zinc/96/29/56/347962956.db2.gz GQIYXGRUEMJBLA-UHFFFAOYSA-N 0 0 284.279 0.498 40 0 CCABRN CCC(=O)O[C@H](C)CNC(=O)[C@H](C)OC(=O)CC ZINC000001871168 347963835 /nfs/dbraw/zinc/96/38/35/347963835.db2.gz IEWDYQYUJMJRIA-BDAKNGLRSA-N 0 0 259.302 0.786 40 0 CCABRN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@H](CO)O[C@H]2O1 ZINC000003851424 347986684 /nfs/dbraw/zinc/98/66/84/347986684.db2.gz POORJMIIHXHXAV-OEZYJKACSA-N 0 0 260.286 0.375 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2ccccc2C(=O)O1 ZINC000003847780 347986768 /nfs/dbraw/zinc/98/67/68/347986768.db2.gz QIIKPZBGJINYCE-UHFFFAOYSA-N 0 0 264.233 0.484 40 0 CCABRN CCOCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004498368 347996031 /nfs/dbraw/zinc/99/60/31/347996031.db2.gz CPVGQRSJGBUOJP-UHFFFAOYSA-N 0 0 294.307 0.897 40 0 CCABRN NC(=O)c1sc2sc(C(N)=O)c(N)c2c1N ZINC000004525083 347997294 /nfs/dbraw/zinc/99/72/94/347997294.db2.gz AQROOZXEGQAWFR-UHFFFAOYSA-N 0 0 256.312 0.325 40 0 CCABRN Cc1ccc(C(=O)OCC(=O)N2CCN(C)CC2)cc1 ZINC000008372204 348011869 /nfs/dbraw/zinc/01/18/69/348011869.db2.gz ADZSYADTRNFIMK-UHFFFAOYSA-N 0 0 276.336 0.926 40 0 CCABRN COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O ZINC000012417863 348019243 /nfs/dbraw/zinc/01/92/43/348019243.db2.gz ONQGDCDWHZJBRV-RNJOBUHISA-N 0 0 299.282 0.916 40 0 CCABRN CN(CC1(C)COC1)C(=O)c1ccc(-n2cnnn2)cc1 ZINC000019655671 348066649 /nfs/dbraw/zinc/06/66/49/348066649.db2.gz PRIMNUUJBQAJIZ-UHFFFAOYSA-N 0 0 287.323 0.771 40 0 CCABRN Cc1nn(C)cc1C(=O)N1CC(C(=O)NCC2CC2)C1 ZINC000019747225 348068894 /nfs/dbraw/zinc/06/88/94/348068894.db2.gz JAOMQQRXPOREGX-UHFFFAOYSA-N 0 0 276.340 0.327 40 0 CCABRN CNc1ncccc1CN1CCO[C@](C)(C(N)=O)C1 ZINC000019746897 348069327 /nfs/dbraw/zinc/06/93/27/348069327.db2.gz WYTVITOEELSPDK-ZDUSSCGKSA-N 0 0 264.329 0.200 40 0 CCABRN O=C(CN1CC(C(=O)N2CCCCC2)C1)n1cccn1 ZINC000019748570 348069364 /nfs/dbraw/zinc/06/93/64/348069364.db2.gz LPOBLKWCNXDPJT-UHFFFAOYSA-N 0 0 276.340 0.468 40 0 CCABRN COCC(=O)NCC[C@@H]1CCCCN1C(=O)c1cc[nH]n1 ZINC000019749043 348069367 /nfs/dbraw/zinc/06/93/67/348069367.db2.gz ZJUVEGYJEPQEOC-NSHDSACASA-N 0 0 294.355 0.557 40 0 CCABRN CN1c2cnc(N)nc2[C@H]2SC=C[C@@H]2S1(=O)=O ZINC000030714390 348119985 /nfs/dbraw/zinc/11/99/85/348119985.db2.gz XDTHBKHGGQHODK-XPUUQOCRSA-N 0 0 270.339 0.509 40 0 CCABRN COC(=O)CN(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000032641270 348135735 /nfs/dbraw/zinc/13/57/35/348135735.db2.gz XWNKVJIBARDGNA-JTQLQIEISA-N 0 0 291.369 0.221 40 0 CCABRN Nc1cccc(CS(=O)(=O)N2CCC(O)CC2)c1 ZINC000037053084 348184789 /nfs/dbraw/zinc/18/47/89/348184789.db2.gz JGNLRBOBFISFQX-UHFFFAOYSA-N 0 0 270.354 0.555 40 0 CCABRN CN1CCN(C(=O)c2cnc3sccn3c2=O)CC1 ZINC000052929079 348517135 /nfs/dbraw/zinc/51/71/35/348517135.db2.gz ODKKORHKVJRUPW-UHFFFAOYSA-N 0 0 278.337 0.144 40 0 CCABRN NC(=O)C[C@H](C(N)=O)c1ccc(Br)cc1 ZINC000057351420 348607738 /nfs/dbraw/zinc/60/77/38/348607738.db2.gz MXTAQNFXYQWPTC-QMMMGPOBSA-N 0 0 271.114 0.893 40 0 CCABRN CCN(CC)C(=O)CN1CCN(c2ncccn2)CC1 ZINC000057711489 348614641 /nfs/dbraw/zinc/61/46/41/348614641.db2.gz WSXHFOXHJLRMHI-UHFFFAOYSA-N 0 0 277.372 0.467 40 0 CCABRN CN1CCN(C(=O)c2cnc3ccccc3c2O)CC1 ZINC000070286502 348882840 /nfs/dbraw/zinc/88/28/40/348882840.db2.gz MJYFKZWKNVRTBN-UHFFFAOYSA-N 0 0 271.320 0.916 40 0 CCABRN Cc1ccccc1OCC(=O)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162320 349025445 /nfs/dbraw/zinc/02/54/45/349025445.db2.gz KGZARMMZBDDYTI-GHMZBOCLSA-N 0 0 261.277 0.900 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(Nc3ccccc3)[C@H]2C1 ZINC000217420068 351948033 /nfs/dbraw/zinc/94/80/33/351948033.db2.gz YOPZKCJVLLCNBF-UWVGGRQHSA-N 0 0 283.378 0.369 40 0 CCABRN O=C(Nc1cccc(F)c1)N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O ZINC000225505189 352006969 /nfs/dbraw/zinc/00/69/69/352006969.db2.gz MDUTUXWSCRVHCM-PUYANOKMSA-N 0 0 284.287 0.050 40 0 biogenic,in-vitro CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO ZINC000218423568 351958116 /nfs/dbraw/zinc/95/81/16/351958116.db2.gz XSMADZFHMPUUBH-VXGBXAGGSA-N 0 0 288.340 0.697 40 0 CCABRN COc1ccc(NC(=S)NCCN2CCCC2=O)cn1 ZINC000225812926 352015792 /nfs/dbraw/zinc/01/57/92/352015792.db2.gz NBLLWUZUCCHWTM-UHFFFAOYSA-N 0 0 294.380 0.999 40 0 CCABRN Nc1n[nH]c(SCC(=O)Nc2cccnc2)n1 ZINC000225969785 352018263 /nfs/dbraw/zinc/01/82/63/352018263.db2.gz IVJITSCMYRVDLC-UHFFFAOYSA-N 0 0 250.287 0.513 40 0 CCABRN CCOC(=O)c1cc(N2CCOCC2=O)cnc1N ZINC000228958848 352086521 /nfs/dbraw/zinc/08/65/21/352086521.db2.gz YFIDHBSOGNGVRC-UHFFFAOYSA-N 0 0 265.269 0.204 40 0 CCABRN CS(=O)(=O)NCC[C@@H]1CN(CC2CC2)Cc2cncn21 ZINC000247551636 352420202 /nfs/dbraw/zinc/42/02/02/352420202.db2.gz WBAIKEMEKKQEQG-GFCCVEGCSA-N 0 0 298.412 0.589 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2ccoc2)Cc2ccnn21 ZINC000247972518 352427966 /nfs/dbraw/zinc/42/79/66/352427966.db2.gz VAMOHTVXGPRPBJ-GFCCVEGCSA-N 0 0 260.297 0.779 40 0 CCABRN CN1C(=O)CO[C@H]2C[N@@H+](Cc3ccccc3C(=O)[O-])C[C@@H]21 ZINC000257201072 352552197 /nfs/dbraw/zinc/55/21/97/352552197.db2.gz AGCQZQDVVACDBH-STQMWFEESA-N 0 0 290.319 0.426 40 0 CCABRN Cc1c[nH]cc(C(=O)NC[C@](C)(O)C(F)(F)F)c1=O ZINC000334032846 354838119 /nfs/dbraw/zinc/83/81/19/354838119.db2.gz NFPYCSNSVIHRCM-JTQLQIEISA-N 0 0 278.230 0.726 40 0 CCABRN CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)N1CCCCC1 ZINC000225402947 283281951 /nfs/dbraw/zinc/28/19/51/283281951.db2.gz ZXVAEHFEZXBKDR-LBPRGKRZSA-N 0 0 281.400 0.988 40 0 biogenic,in-vitro CCABRN CO[C@@H]1CO[C@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 ZINC000247966959 293857025 /nfs/dbraw/zinc/85/70/25/293857025.db2.gz SNWGUFGPGVQXDK-DMDPSCGWSA-N 0 0 255.314 0.572 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 ZINC000575403068 359042902 /nfs/dbraw/zinc/04/29/02/359042902.db2.gz CNLVFSIEVVSSCS-JLLWLGSASA-N 0 0 276.340 0.511 40 0 CCABRN CCn1cc(CN2Cc3ncn(C)c3C[C@H]2CO)cn1 ZINC000585094546 359246290 /nfs/dbraw/zinc/24/62/90/359246290.db2.gz AQJWOSOMLOEIHD-LBPRGKRZSA-N 0 0 275.356 0.556 40 0 CCABRN Cc1cncc(C(=O)N2Cc3ncn(C)c3C[C@@H]2CO)c1 ZINC000585094591 359246367 /nfs/dbraw/zinc/24/63/67/359246367.db2.gz DDPNYIXKABIMEJ-GFCCVEGCSA-N 0 0 286.335 0.683 40 0 CCABRN Cc1ccnc(CC(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)c1 ZINC000585279851 359259386 /nfs/dbraw/zinc/25/93/86/359259386.db2.gz QPEKMKJGWIFBCF-BZPMIXESSA-N 0 0 291.351 0.016 40 0 CCABRN CCOCC(=O)N1C[C@]2(CCN(C)C2=O)CC(F)(F)C1 ZINC000585093480 359246664 /nfs/dbraw/zinc/24/66/64/359246664.db2.gz YXTIFSIQJIEVIM-LBPRGKRZSA-N 0 0 290.310 0.739 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](CC(=O)N(C)C)C1 ZINC000585095384 359247575 /nfs/dbraw/zinc/24/75/75/359247575.db2.gz UAJODOWZGSWNCC-RAIGVLPGSA-N 0 0 290.367 0.901 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)C2(F)CCC2)Cc2ccnn21 ZINC000585095169 359248421 /nfs/dbraw/zinc/24/84/21/359248421.db2.gz HQJPIXZLBREZLM-LLVKDONJSA-N 0 0 294.330 0.795 40 0 CCABRN CN(C)C(=O)C[C@H]1C[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2O1 ZINC000585108934 359249583 /nfs/dbraw/zinc/24/95/83/359249583.db2.gz GCNQTTWZMWMVSU-QJPTWQEYSA-N 0 0 298.358 0.973 40 0 CCABRN O=C(C[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2O1)NC1CC1 ZINC000585109299 359249604 /nfs/dbraw/zinc/24/96/04/359249604.db2.gz HVIGZMVFLOMYIQ-ZMLRMANQSA-N 0 0 296.342 0.773 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)Cc1ccn(C)n1)CC2 ZINC000585110534 359249922 /nfs/dbraw/zinc/24/99/22/359249922.db2.gz STPHZPLUWNLFQN-UHFFFAOYSA-N 0 0 285.351 0.688 40 0 CCABRN CO[C@@]1(COc2ccccc2C)CCN(CC(N)=O)C1 ZINC000585274772 359257059 /nfs/dbraw/zinc/25/70/59/359257059.db2.gz NLIAAKUPBHBUSX-HNNXBMFYSA-N 0 0 278.352 0.950 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(c2ncccn2)C1 ZINC000585276540 359257994 /nfs/dbraw/zinc/25/79/94/359257994.db2.gz PNTWLSHDWUFCII-CYBMUJFWSA-N 0 0 264.329 0.334 40 0 CCABRN CCCSC1=NC(=O)C2=c3ccccc3=N[C@H](C)N2N1 ZINC000588228223 359318852 /nfs/dbraw/zinc/31/88/52/359318852.db2.gz IGRPZHHGQCBZTP-VIFPVBQESA-N 0 0 288.376 0.620 40 0 CCABRN CC[C@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21 ZINC000588227446 359318913 /nfs/dbraw/zinc/31/89/13/359318913.db2.gz SXSUQJUTMAEADO-JTQLQIEISA-N 0 0 274.349 0.230 40 0 CCABRN CCOCCCNC(=O)C(=O)NCCc1ccccn1 ZINC000298116036 200336343 /nfs/dbraw/zinc/33/63/43/200336343.db2.gz RNKSGWRVSKBIOD-UHFFFAOYSA-N 0 0 279.340 0.283 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)NC2CC2)cc1 ZINC000298120838 200338178 /nfs/dbraw/zinc/33/81/78/200338178.db2.gz UGGVAEFJIUYOOM-UHFFFAOYSA-N 0 0 262.309 0.980 40 0 CCABRN CCOC(=O)c1cnc(NC(=S)NCCO)nc1C ZINC000225196002 189744995 /nfs/dbraw/zinc/74/49/95/189744995.db2.gz AVBFHBSNTZHPMR-UHFFFAOYSA-N 0 0 284.341 0.240 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)C1CCC1 ZINC000257252975 284094406 /nfs/dbraw/zinc/09/44/06/284094406.db2.gz JXAKKHUTXULBHJ-JHJVBQTASA-N 0 0 268.357 0.127 40 0 CCABRN CCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 ZINC000225944638 189767955 /nfs/dbraw/zinc/76/79/55/189767955.db2.gz HUKQLFBXEUCFDX-NSHDSACASA-N 0 0 288.344 0.942 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)N(C)c1ccccc1 ZINC000225960399 189768270 /nfs/dbraw/zinc/76/82/70/189768270.db2.gz OJWLIRQTHSSSOJ-UHFFFAOYSA-N 0 0 285.369 0.388 40 0 CCABRN CCCc1noc(CS(=O)(=O)[C@@H](C)[C@H](C)O)n1 ZINC000330921013 203391792 /nfs/dbraw/zinc/39/17/92/203391792.db2.gz PXSCSWDFYBTPLP-YUMQZZPRSA-N 0 0 262.331 0.706 40 0 CCABRN CN1C(=O)CCC[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21 ZINC000257209934 190012503 /nfs/dbraw/zinc/01/25/03/190012503.db2.gz BSLXYACUNQWZDX-WCQYABFASA-N 0 0 288.351 0.950 40 0 CCABRN O=C(CCC1CCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257218488 190013721 /nfs/dbraw/zinc/01/37/21/190013721.db2.gz DDIAYRQOOYNZBS-HUUCEWRRSA-N 0 0 296.411 0.861 40 0 CCABRN Cc1nc([C@@H]2COCCN2Cc2ccnn2C)cc(=O)[nH]1 ZINC000257235932 190017153 /nfs/dbraw/zinc/01/71/53/190017153.db2.gz HACLMAURCLYNOA-ZDUSSCGKSA-N 0 0 289.339 0.798 40 0 CCABRN Nc1nc(C(=O)N(CCO)C2CCCCC2)cc(=O)[nH]1 ZINC000257246435 190018952 /nfs/dbraw/zinc/01/89/52/190018952.db2.gz IUCMGCWCOPBMME-UHFFFAOYSA-N 0 0 280.328 0.532 40 0 CCABRN CCn1nc(NC(=O)[C@]2(C)CN(C)CCO2)cc1C ZINC000257246785 190019664 /nfs/dbraw/zinc/01/96/64/190019664.db2.gz IVVHIFZMTNMNGW-ZDUSSCGKSA-N 0 0 266.345 0.871 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](Cc2cc[nH]n2)C1 ZINC000257254293 190020453 /nfs/dbraw/zinc/02/04/53/190020453.db2.gz KCMQLSVYSUGSKP-JTQLQIEISA-N 0 0 295.368 0.776 40 0 CCABRN CNc1nccnc1[C@@H]1CN(Cc2nccn2C)CCO1 ZINC000257259460 190021660 /nfs/dbraw/zinc/02/16/60/190021660.db2.gz KYMNXGHXGPDLDK-NSHDSACASA-N 0 0 288.355 0.825 40 0 CCABRN COCC(=O)NCc1ccnc([C@@H]2CCCOC2)n1 ZINC000257266487 190022797 /nfs/dbraw/zinc/02/27/97/190022797.db2.gz MDFMPXHHOADKKX-SNVBAGLBSA-N 0 0 265.313 0.633 40 0 CCABRN O=C(Cc1cccnc1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257286309 190027105 /nfs/dbraw/zinc/02/71/05/190027105.db2.gz PLCBEJDSBGTOAI-ZDUSSCGKSA-N 0 0 272.308 0.947 40 0 CCABRN Cn1cc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257310466 190032258 /nfs/dbraw/zinc/03/22/58/190032258.db2.gz UFDWOHCXPGELSY-AAEUAGOBSA-N 0 0 265.313 0.176 40 0 CCABRN CNc1nccnc1[C@@H]1CN(Cc2cn(C)cn2)CCO1 ZINC000257316933 190032759 /nfs/dbraw/zinc/03/27/59/190032759.db2.gz VHPRFYFZCKRUIL-LBPRGKRZSA-N 0 0 288.355 0.825 40 0 CCABRN Cc1nc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3C)[C@@H]2O)co1 ZINC000257319529 190033215 /nfs/dbraw/zinc/03/32/15/190033215.db2.gz VSXVGHYELOSQDT-RAIGVLPGSA-N 0 0 290.323 0.982 40 0 CCABRN CCc1cc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)on1 ZINC000257319357 190033377 /nfs/dbraw/zinc/03/33/77/190033377.db2.gz VSBGEFDQPAZNEL-JSGCOSHPSA-N 0 0 280.324 0.993 40 0 CCABRN Cc1nccc([C@H]2CN(C(=O)c3ccnn3C)CCO2)n1 ZINC000257329328 190034560 /nfs/dbraw/zinc/03/45/60/190034560.db2.gz XJLBTMTWCQDLGH-CYBMUJFWSA-N 0 0 287.323 0.732 40 0 CCABRN Cc1ncncc1C(=O)N1CCC2(CC1)OCCC[C@@H]2O ZINC000257343069 190037821 /nfs/dbraw/zinc/03/78/21/190037821.db2.gz ZRIQZLOFWCSDPN-ZDUSSCGKSA-N 0 0 291.351 0.931 40 0 CCABRN O=C1C[C@@]2(CCN(c3ncccn3)C2)CN1c1cncnc1 ZINC000096050836 284839728 /nfs/dbraw/zinc/83/97/28/284839728.db2.gz FXBXUPNZYFPOJH-OAHLLOKOSA-N 0 0 296.334 0.900 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN(S(=O)(=O)C2CC2)C1 ZINC000096059107 285312900 /nfs/dbraw/zinc/31/29/00/285312900.db2.gz RJHJCESXHGNLFQ-SNVBAGLBSA-N 0 0 285.369 0.454 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN(C(=O)C2CCOCC2)C1 ZINC000096059111 285312925 /nfs/dbraw/zinc/31/29/25/285312925.db2.gz VTAVCGXTDAQLIW-GFCCVEGCSA-N 0 0 293.367 0.915 40 0 CCABRN COc1cc([C@H]2C[C@]2([NH3+])C(=O)[O-])cc(OC)c1O ZINC000062713199 256723714 /nfs/dbraw/zinc/72/37/14/256723714.db2.gz DBLLJIVVSFDCFT-JMCQJSRRSA-N 0 0 253.254 0.679 40 0 CCABRN Cn1c2c(c(=O)n1C)CN(C(=O)c1cnccn1)CCC2 ZINC000096201044 256821219 /nfs/dbraw/zinc/82/12/19/256821219.db2.gz NDAQXZIOMBVVFQ-UHFFFAOYSA-N 0 0 287.323 0.102 40 0 CCABRN O=C1c2ccccc2[C@]2(O)OC(=O)[C@H]3CCCN3N12 ZINC000001707683 388754779 /nfs/dbraw/zinc/75/47/79/388754779.db2.gz NMDDAIMQDGFEGR-MFKMUULPSA-N 0 0 260.249 0.181 40 0 CCABRN C[N+](=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])c1 ZINC000003886864 388758101 /nfs/dbraw/zinc/75/81/01/388758101.db2.gz GQAJWVCFHDRARN-LLVKDONJSA-O 0 0 299.328 0.965 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@H]3OC(C)(C)O[C@]3(CO)[C@@H]2O1 ZINC000004783092 388760500 /nfs/dbraw/zinc/76/05/00/388760500.db2.gz HVDRMLNGZJXRDH-MFYTUXHUSA-N 0 0 260.286 0.377 40 0 CCABRN CC1=C2C(=C[C@](C)(CO)[C@@H]2O)[C@H](O)[C@@](C)(O)C12CC2 ZINC000005341483 388762664 /nfs/dbraw/zinc/76/26/64/388762664.db2.gz WDLVHAUYFXIZMX-REWJHTLYSA-N 0 0 266.337 0.508 40 0 CCABRN C[C@H]1CCCN(C(=O)Cn2ncc3cccn3c2=O)C1 ZINC000012156229 388778970 /nfs/dbraw/zinc/77/89/70/388778970.db2.gz ISXUVMPTAJEDSL-NSHDSACASA-N 0 0 274.324 0.755 40 0 CCABRN CC[C@H](C)n1c(C)cn2c3c(nc21)n(C)c(=O)n(C)c3=O ZINC000033585662 388834914 /nfs/dbraw/zinc/83/49/14/388834914.db2.gz DZFRNOSEDNVKRH-QMMMGPOBSA-N 0 0 289.339 0.966 40 0 CCABRN CCN(C)S(=O)(=O)c1cncc(Cl)c1NN ZINC000072210728 388960608 /nfs/dbraw/zinc/96/06/08/388960608.db2.gz ROVZYGUVEQUGFU-UHFFFAOYSA-N 0 0 264.738 0.661 40 0 CCABRN CCOc1cccc(C[NH2+]CCO)c1OCC(=O)[O-] ZINC000062716964 388938996 /nfs/dbraw/zinc/93/89/96/388938996.db2.gz DXHIPJBAGQLQQH-UHFFFAOYSA-N 0 0 269.297 0.631 40 0 CCABRN CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)[O-] ZINC000079418414 388997113 /nfs/dbraw/zinc/99/71/13/388997113.db2.gz LDYPIASWPBFTSL-NWDGAFQWSA-N 0 0 254.330 0.983 40 0 CCABRN Cn1cc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cn1 ZINC000096184481 389048421 /nfs/dbraw/zinc/04/84/21/389048421.db2.gz AMVFTCNRPNHQDU-NEPJUHHUSA-N 0 0 284.385 0.028 40 0 CCABRN COc1cc(N2CC[C@@H]3[C@@H]2CCN3S(C)(=O)=O)ncn1 ZINC000096205729 389051113 /nfs/dbraw/zinc/05/11/13/389051113.db2.gz GQDXXUJBRJVVHY-VHSXEESVSA-N 0 0 298.368 0.098 40 0 CCABRN Cc1cnc(N2CC[C@]3(CCCN3S(C)(=O)=O)C2)nc1 ZINC000096203056 389051189 /nfs/dbraw/zinc/05/11/89/389051189.db2.gz CVVSGIMNHYEZKS-CYBMUJFWSA-N 0 0 296.396 0.789 40 0 CCABRN CCCS(=O)(=O)N1Cc2cncn2C[C@H](COC)C1 ZINC000096207452 389052620 /nfs/dbraw/zinc/05/26/20/389052620.db2.gz DJDCKKYLEASHCG-NSHDSACASA-N 0 0 287.385 0.701 40 0 CCABRN CS(=O)(=O)N1CCC2(CCC(=O)N2CC2CC2)CC1 ZINC000096228118 389054147 /nfs/dbraw/zinc/05/41/47/389054147.db2.gz OYHAUINOALEQDO-UHFFFAOYSA-N 0 0 286.397 0.813 40 0 CCABRN CN1c2ccccc2[C@@]2(C[C@H]2C(=O)N2CCN(C)CC2)C1=O ZINC000096243434 389055645 /nfs/dbraw/zinc/05/56/45/389055645.db2.gz ZQPSFPPUPJAMER-SUMWQHHRSA-N 0 0 299.374 0.695 40 0 CCABRN COCCN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1=O ZINC000096244986 389056000 /nfs/dbraw/zinc/05/60/00/389056000.db2.gz PYGHAAJDZNUSEJ-MNOVXSKESA-N 0 0 262.313 0.018 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(F)cc1 ZINC000096521983 389063863 /nfs/dbraw/zinc/06/38/63/389063863.db2.gz IKRBMZISYRRDRZ-WDEREUQCSA-N 0 0 262.302 0.655 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(Cl)c1 ZINC000096525027 389064804 /nfs/dbraw/zinc/06/48/04/389064804.db2.gz KGXFGOVWDFEKDM-NXEZZACHSA-N 0 0 263.746 0.745 40 0 CCABRN O=S1(=O)CC=C(NC(=S)OCCCCCCO)C1 ZINC000100850314 389072090 /nfs/dbraw/zinc/07/20/90/389072090.db2.gz NOEOPHVJTVBPPR-UHFFFAOYSA-N 0 0 293.410 0.743 40 0 CCABRN CN1CCO[C@](C)(C(=O)N2CCC(F)(F)CC2)C1 ZINC000205679935 389129989 /nfs/dbraw/zinc/12/99/89/389129989.db2.gz SEPMQEKUVVDBSI-NSHDSACASA-N 0 0 262.300 0.965 40 0 CCABRN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@]3(CO)O2)c1 ZINC000222251500 389141316 /nfs/dbraw/zinc/14/13/16/389141316.db2.gz BMZYEQKNCJNHEB-ZWUHOBOKSA-N 0 0 285.299 0.800 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1([NH3+])C(=O)[O-] ZINC000242495153 389202161 /nfs/dbraw/zinc/20/21/61/389202161.db2.gz FWZNBPRMJSJVHU-HOSYDEDBSA-N 0 0 287.312 0.508 40 0 CCABRN CCNc1nnc([C@]2(C)CC2(Cl)Cl)c(=O)n1N ZINC000255190564 389268381 /nfs/dbraw/zinc/26/83/81/389268381.db2.gz XZXHBUSMYACUGF-QMMMGPOBSA-N 0 0 278.143 0.619 40 0 CCABRN COc1ccc(OC)c([C@H]2CC(=O)N=C3NC=NN32)c1 ZINC000409376266 389376635 /nfs/dbraw/zinc/37/66/35/389376635.db2.gz WNUMQPUMRHZAQQ-SNVBAGLBSA-N 0 0 274.280 0.880 40 0 CCABRN Cc1ccc(CN([C@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)cc1 ZINC000575421924 390839544 /nfs/dbraw/zinc/83/95/44/390839544.db2.gz TWFQTHGRFKLOBS-KBPBESRZSA-N 0 0 298.408 0.432 40 0 CCABRN COC[C@H]1CN(C(=O)N(C)C)Cc2nnn(C)c21 ZINC000096060648 285455341 /nfs/dbraw/zinc/45/53/41/285455341.db2.gz FGNBNRKLGRTARR-MRVPVSSYSA-N 0 0 253.306 0.042 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CO)CO ZINC000218397834 130768795 /nfs/dbraw/zinc/76/87/95/130768795.db2.gz IXDBZKXKJCINBU-GHMZBOCLSA-N 0 0 274.313 0.307 40 0 CCABRN CO[C@@H]1CSC2(CN(c3ccc4nncn4n3)C2)C1 ZINC000247847841 285800152 /nfs/dbraw/zinc/80/01/52/285800152.db2.gz NKXULDOKSLJACQ-VIFPVBQESA-N 0 0 277.353 0.835 40 0 CCABRN CCOC(=O)[C@@H](COC)[C@@H](C(=O)CC)C(=O)OCC ZINC000001707728 285853751 /nfs/dbraw/zinc/85/37/51/285853751.db2.gz PZTGQENGIHOALM-ONGXEEELSA-N 0 0 274.313 0.971 40 0 CCABRN CO[C@H]1CCN(C(=O)Cn2ccnc2)C[C@@]12CCCO2 ZINC000257295661 286048117 /nfs/dbraw/zinc/04/81/17/286048117.db2.gz QZIHKOXGPDVISP-JSGCOSHPSA-N 0 0 279.340 0.680 40 0 CCABRN COc1cc2c(cc1OC)CN1C(=O)[C@H](C)NC(=O)[C@@H]1C2 ZINC000068605803 286259312 /nfs/dbraw/zinc/25/93/12/286259312.db2.gz DJMICGGOFRPXBB-KWQFWETISA-N 0 0 290.319 0.475 40 0 CCABRN CCCOC(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003844394 169915086 /nfs/dbraw/zinc/91/50/86/169915086.db2.gz VJAMDXFLASLLKI-SECBINFHSA-N 0 0 282.340 0.839 40 0 CCABRN CC[C@H]([NH2+]C[C@H](O)COc1ccccc1)C(=O)[O-] ZINC000005467605 170102180 /nfs/dbraw/zinc/10/21/80/170102180.db2.gz QATZNIIBFLMNFE-JQWIXIFHSA-N 0 0 253.298 0.879 40 0 CCABRN CCC[C@@H](C)CC1(CCO)C(=O)NC(=S)NC1=O ZINC000005560770 170113645 /nfs/dbraw/zinc/11/36/45/170113645.db2.gz OBOCPCMQRKCAJW-MRVPVSSYSA-N 0 0 272.370 0.712 40 0 CCABRN CCOC(=O)C1=CC(O)C(C(=O)OCC)CC1=O ZINC000005592303 170117076 /nfs/dbraw/zinc/11/70/76/170117076.db2.gz KYGAAFZGSRPJAO-SSDOTTSWSA-N 0 0 256.254 0.904 40 0 CCABRN COc1ccc(Cc2nc(N)nc(N)n2)cc1OC ZINC000005676201 170127134 /nfs/dbraw/zinc/12/71/34/170127134.db2.gz KWGCUCVJBAUYCM-UHFFFAOYSA-N 0 0 261.285 0.644 40 0 CCABRN O=C(Nc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000006344461 170194258 /nfs/dbraw/zinc/19/42/58/170194258.db2.gz VVECKUBWGJZVNX-VHSXEESVSA-N 0 0 271.294 0.393 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1ccncc1 ZINC000006630733 170220175 /nfs/dbraw/zinc/22/01/75/170220175.db2.gz VSDZUQMSAMNSRD-UHFFFAOYSA-N 0 0 265.313 0.241 40 0 CCABRN OC[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000009470591 170377574 /nfs/dbraw/zinc/37/75/74/170377574.db2.gz BZYVJTMKMDGJRN-LLVKDONJSA-N 0 0 255.224 0.436 40 0 in-vitro CCABRN O=C(Cn1cnnn1)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000019375805 170778575 /nfs/dbraw/zinc/77/85/75/170778575.db2.gz QUFWTVUZRKZRDD-LBPRGKRZSA-N 0 0 297.322 0.913 40 0 CCABRN CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000019936518 170933320 /nfs/dbraw/zinc/93/33/20/170933320.db2.gz BTKZXAIVXMNJCI-UHFFFAOYSA-N 0 0 256.283 0.430 40 0 CCABRN COCCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000019936347 170933341 /nfs/dbraw/zinc/93/33/41/170933341.db2.gz HSRYJOWTBHULCQ-UHFFFAOYSA-N 0 0 286.309 0.436 40 0 CCABRN NC(=O)c1nc(Cn2cc(Br)cn2)no1 ZINC000021451239 171304280 /nfs/dbraw/zinc/30/42/80/171304280.db2.gz MYYOOFUQTLLNCC-UHFFFAOYSA-N 0 0 272.062 0.176 40 0 CCABRN O=C(OCc1ccccc1)N1CCN(CCO)CC1 ZINC000035118294 171988494 /nfs/dbraw/zinc/98/84/94/171988494.db2.gz WITCLTOOIPMTGJ-UHFFFAOYSA-N 0 0 264.325 0.933 40 0 CCABRN Nc1ccc(C(=O)OCCN2CCOCC2)cc1 ZINC000035183266 172037013 /nfs/dbraw/zinc/03/70/13/172037013.db2.gz CQHHUPIRHGIDDU-UHFFFAOYSA-N 0 0 250.298 0.758 40 0 CCABRN CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000035311465 172122388 /nfs/dbraw/zinc/12/23/88/172122388.db2.gz FYTQTJHBPUJKPG-UHFFFAOYSA-N 0 0 291.351 0.279 40 0 CCABRN [NH3+][C@@H]1C[C@H](C(=O)[O-])N(C(=O)OCc2ccccc2)C1 ZINC000039952214 174176849 /nfs/dbraw/zinc/17/68/49/174176849.db2.gz ZQGCSLSUFLMTOP-GHMZBOCLSA-N 0 0 264.281 0.809 40 0 CCABRN O=C([O-])[C@H](NC(=O)OCc1ccccc1)[C@H]1CC[NH2+]C1 ZINC000039957126 174179103 /nfs/dbraw/zinc/17/91/03/174179103.db2.gz IPCBJQFBKDTZNS-NWDGAFQWSA-N 0 0 278.308 0.976 40 0 CCABRN O=c1c2nnc3ccnn3c2ccn1C[C@@H]1CCCO1 ZINC000040388134 174251741 /nfs/dbraw/zinc/25/17/41/174251741.db2.gz CGJVQUMBQWNYSZ-VIFPVBQESA-N 0 0 271.280 0.618 40 0 CCABRN Cc1nc2n(n1)C[C@H](CC(=O)Nc1cccnc1)C(=O)N2 ZINC000040386824 174251767 /nfs/dbraw/zinc/25/17/67/174251767.db2.gz PSWMPSBXDGBKKU-VIFPVBQESA-N 0 0 286.295 0.579 40 0 CCABRN C[C@H](NS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 ZINC000049334857 175473278 /nfs/dbraw/zinc/47/32/78/175473278.db2.gz VKWIADCIMLBMCI-QMMMGPOBSA-N 0 0 277.367 0.700 40 0 CCABRN Cc1ccccc1Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000072226882 176343321 /nfs/dbraw/zinc/34/33/21/176343321.db2.gz MKQSLFYRECQCMN-UHFFFAOYSA-N 0 0 299.334 0.373 40 0 CCABRN Cc1ccnc(C2CCN(S(C)(=O)=O)CC2)n1 ZINC000072348489 176373334 /nfs/dbraw/zinc/37/33/34/176373334.db2.gz UAWMNNVOKDQKPI-UHFFFAOYSA-N 0 0 255.343 0.924 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(C(=O)c2cccnc2)CCO1 ZINC000072355823 176375807 /nfs/dbraw/zinc/37/58/07/176375807.db2.gz BYQXQLWJVXERIC-CQSZACIVSA-N 0 0 277.324 0.401 40 0 CCABRN CNc1nccnc1[C@@H]1CCCN1C(=O)COC ZINC000072357163 176375988 /nfs/dbraw/zinc/37/59/88/176375988.db2.gz GEFVVOVBHCCVRP-VIFPVBQESA-N 0 0 250.302 0.828 40 0 CCABRN CN(C)c1ccc(C[C@@H]2CCCN(S(C)(=O)=O)C2)nn1 ZINC000072356675 176376092 /nfs/dbraw/zinc/37/60/92/176376092.db2.gz UPLSRABJOGUDNT-NSHDSACASA-N 0 0 298.412 0.757 40 0 CCABRN Cc1nc([C@@H]2CCCN2S(C)(=O)=O)cc(=O)[nH]1 ZINC000072357115 176376471 /nfs/dbraw/zinc/37/64/71/176376471.db2.gz HLJWDZKRQALDPR-VIFPVBQESA-N 0 0 257.315 0.175 40 0 CCABRN Cn1cnnc1[C@@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000072363970 176378714 /nfs/dbraw/zinc/37/87/14/176378714.db2.gz OHMDBGXGRQGXCS-SNVBAGLBSA-N 0 0 272.312 0.625 40 0 CCABRN Cc1ccc(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)s1 ZINC000072379643 176386367 /nfs/dbraw/zinc/38/63/67/176386367.db2.gz FVFSCAHSTIWJRG-CYBMUJFWSA-N 0 0 282.365 0.702 40 0 CCABRN C[C@]1(C(N)=O)CN(CCOc2ccc(F)cc2)CCO1 ZINC000072379641 176386641 /nfs/dbraw/zinc/38/66/41/176386641.db2.gz MAOYSMDBBJAYDC-CQSZACIVSA-N 0 0 282.315 0.781 40 0 CCABRN COCC(=O)N1CCC(Cc2nccn2C)CC1 ZINC000072381777 176387624 /nfs/dbraw/zinc/38/76/24/176387624.db2.gz JVZJEMZFSXXZIB-UHFFFAOYSA-N 0 0 251.330 0.848 40 0 CCABRN O=C(c1cncnc1)N1CCOC[C@H](Cc2cnccn2)C1 ZINC000072385462 176390007 /nfs/dbraw/zinc/39/00/07/176390007.db2.gz MJBFFMSMPJBVSF-GFCCVEGCSA-N 0 0 299.334 0.598 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000072386096 176391027 /nfs/dbraw/zinc/39/10/27/176391027.db2.gz CUIMGQUWSQSHGB-LLVKDONJSA-N 0 0 259.313 0.931 40 0 CCABRN NC(=O)c1c[nH]nc1[C@H]1CCCN1C(=O)c1cscn1 ZINC000072388660 176393182 /nfs/dbraw/zinc/39/31/82/176393182.db2.gz ZEELUYVHWWCJPM-SECBINFHSA-N 0 0 291.336 0.942 40 0 CCABRN O=C(CS(=O)(=O)Cc1ccccc1)N[C@H]1CCCOC1 ZINC000072389675 176393981 /nfs/dbraw/zinc/39/39/81/176393981.db2.gz WGQORNYPCULNJN-ZDUSSCGKSA-N 0 0 297.376 0.897 40 0 CCABRN CN1CCO[C@@H](C(=O)NCCOc2ccc(F)cc2)C1 ZINC000072392075 176394153 /nfs/dbraw/zinc/39/41/53/176394153.db2.gz DLEWISBNDLSBAT-CYBMUJFWSA-N 0 0 282.315 0.651 40 0 CCABRN CCCNC(=O)CCc1ccc(S(N)(=O)=O)cc1 ZINC000088318032 260232395 /nfs/dbraw/zinc/23/23/95/260232395.db2.gz BHEIGYXIBNDTPT-UHFFFAOYSA-N 0 0 270.354 0.793 40 0 CCABRN CC1(C)CC(=O)C2=C(N3CCOCC3)NN[C@@H]2C1 ZINC000228920251 260316956 /nfs/dbraw/zinc/31/69/56/260316956.db2.gz CKBIWIQGUBFYBD-KOLCDFICSA-N 0 0 251.330 0.609 40 0 CCABRN CC(=O)[C@H](C)C(=O)N1C(=O)N(C)[C@@]2(C)N(C)C(=O)N[C@]12C ZINC000006425543 278233732 /nfs/dbraw/zinc/23/37/32/278233732.db2.gz OUQMTPPQUKTVHA-HAGUPOPPSA-N 0 0 296.327 0.193 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(Cc1nccn1C)CC2 ZINC000096070230 278510560 /nfs/dbraw/zinc/51/05/60/278510560.db2.gz DIHQFJPDFNXGHB-LLVKDONJSA-N 0 0 278.356 0.290 40 0 CCABRN CCCNC(=O)C[C@H]1N[C@H]2CCCC[C@H]2NC1=O ZINC000095117680 278833654 /nfs/dbraw/zinc/83/36/54/278833654.db2.gz YUFNKAVMIWFHIX-HBNTYKKESA-N 0 0 253.346 0.302 40 0 CCABRN CCO[C@@H]1CSC2(CN(S(=O)(=O)N(C)C)C2)C1 ZINC000247975703 279800392 /nfs/dbraw/zinc/80/03/92/279800392.db2.gz WBTIWQLTICHGJI-VIFPVBQESA-N 0 0 280.415 0.389 40 0 CCABRN O=C1CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]2N1 ZINC000096081548 280266575 /nfs/dbraw/zinc/26/65/75/280266575.db2.gz QZVMJXFMJHJOMB-RNFRBKRXSA-N 0 0 288.229 0.199 40 0 CCABRN CC(C)[C@H]([NH2+]Cc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218756371 280327278 /nfs/dbraw/zinc/32/72/78/280327278.db2.gz CDWNPDQHDXKHEU-JTQLQIEISA-N 0 0 252.318 0.741 40 0 CCABRN Cc1cccc(-n2ncc3c2ncn(N)c3=O)c1C ZINC000085397897 281188882 /nfs/dbraw/zinc/18/88/82/281188882.db2.gz NZLAPVFGZBIGQB-UHFFFAOYSA-N 0 0 255.281 0.913 40 0 CCABRN CCn1cc(I)c(C(N)=O)n1 ZINC000072339258 281623977 /nfs/dbraw/zinc/62/39/77/281623977.db2.gz CKYQLZNWKYDOQQ-UHFFFAOYSA-N 0 0 265.054 0.607 40 0 CCABRN C[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21 ZINC000096070427 290313693 /nfs/dbraw/zinc/31/36/93/290313693.db2.gz CAGZIUASYMYSPP-MDZLAQPJSA-N 0 0 294.376 0.689 40 0 CCABRN COC[C@H]1Cn2ccnc2CN(S(=O)(=O)C2CC2)C1 ZINC000096059108 293240904 /nfs/dbraw/zinc/24/09/04/293240904.db2.gz RJHJCESXHGNLFQ-JTQLQIEISA-N 0 0 285.369 0.454 40 0 CCABRN COC[C@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076273 293297128 /nfs/dbraw/zinc/29/71/28/293297128.db2.gz AKKUXXIJJDOKPQ-AGIUHOORSA-N 0 0 285.365 0.550 40 0 CCABRN CO[C@H]1CN(C(=O)c2ncc[nH]2)CC[C@@]12CCCO2 ZINC000257205998 294574612 /nfs/dbraw/zinc/57/46/12/294574612.db2.gz BBKZEAQYEVTYSY-GWCFXTLKSA-N 0 0 265.313 0.820 40 0 CCABRN CO[C@]12NC(=O)NC(=O)[C@]1(c1ccccc1)C[C@@H](C)O2 ZINC000005759762 294883097 /nfs/dbraw/zinc/88/30/97/294883097.db2.gz PPQCSVAORPBWNF-OWYVNGRQSA-N 0 0 276.292 0.873 40 0 CCABRN COc1ccc([C@@H](CC(N)=O)NS(C)(=O)=O)cc1 ZINC000225954287 295210746 /nfs/dbraw/zinc/21/07/46/295210746.db2.gz KMQDJTGRDZAGMI-SNVBAGLBSA-N 0 0 272.326 0.161 40 0 CCABRN O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)N1CCCC1 ZINC000013688693 295473011 /nfs/dbraw/zinc/47/30/11/295473011.db2.gz DGCLEURWRBYQED-TXEJJXNPSA-N 0 0 276.336 0.950 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CO)CO ZINC000218014169 295550398 /nfs/dbraw/zinc/55/03/98/295550398.db2.gz CHYYLLUPMFXCBW-GHMZBOCLSA-N 0 0 256.323 0.168 40 0 CCABRN Cc1ccccc1N1C(=O)C[C@@H](N2CCOCC2)C1=O ZINC000101274590 302103990 /nfs/dbraw/zinc/10/39/90/302103990.db2.gz QFZBVGPSNQWSEF-CYBMUJFWSA-N 0 0 274.320 0.959 40 0 CCABRN O=S(=O)(c1cccnc1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257333698 304779847 /nfs/dbraw/zinc/77/98/47/304779847.db2.gz YCQRBSHGNSBTMQ-LBPRGKRZSA-N 0 0 294.336 0.567 40 0 CCABRN O=C(CCN1C(=O)C[C@H]1c1ccco1)N1CCOCC1 ZINC000001589517 326794902 /nfs/dbraw/zinc/79/49/02/326794902.db2.gz OVMUXYDKITTXET-NSHDSACASA-N 0 0 278.308 0.802 40 0 CCABRN CC1(C)Cc2[nH]c([C@@H]3OC[C@@H](O)[C@H]3O)cc2C(=O)C1 ZINC000005462494 326815708 /nfs/dbraw/zinc/81/57/08/326815708.db2.gz NCTHVEJTPJTEPK-UPJWGTAASA-N 0 0 265.309 0.963 40 0 CCABRN N=C1O[C@@H]2CSC[C@H]2N1C(=O)c1cnccn1 ZINC000257219905 327125353 /nfs/dbraw/zinc/12/53/53/327125353.db2.gz DITFCPDSUKXPPV-HTQZYQBOSA-N 0 0 250.283 0.368 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccoc2)C1=O ZINC000408549265 517991252 /nfs/dbraw/zinc/99/12/52/517991252.db2.gz RRMSDCNSEPLPDU-XBXARRHUSA-N 0 0 250.210 0.345 40 0 CCABRN CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCCCO ZINC000222743649 526499533 /nfs/dbraw/zinc/49/95/33/526499533.db2.gz NGUSZSXRJFMGTA-GFCCVEGCSA-N 0 0 278.352 0.922 40 0 CCABRN CCC[C@@H]1NC(=N[N+](=O)[O-])NC(C)=C1C(=O)OCC ZINC000408732797 527870812 /nfs/dbraw/zinc/87/08/12/527870812.db2.gz ZEJXJNXCCDXCJJ-QMMMGPOBSA-N 0 0 270.289 0.733 40 0 CCABRN CCN(Cc1ncccn1)[C@@H](C)CS(C)(=O)=O ZINC000192023762 535393216 /nfs/dbraw/zinc/39/32/16/535393216.db2.gz ZNRAFAXFFGVNKH-JTQLQIEISA-N 0 0 257.359 0.732 40 0 CCABRN COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CS(=O)(=O)C1 ZINC000256052793 581893658 /nfs/dbraw/zinc/89/36/58/581893658.db2.gz ORXPWBJVFDALKR-QMMMGPOBSA-N 0 0 293.341 0.097 40 0 CCABRN CCc1nnc(SCC(=O)Nc2ncccc2C)n1N ZINC000409166005 230412643 /nfs/dbraw/zinc/41/26/43/230412643.db2.gz BTRGBFSBBLCTAV-UHFFFAOYSA-N 0 0 292.368 0.989 40 0 CCABRN O=C(NCCCCCO)C(=O)NC1CCCCC1 ZINC000170333366 230395131 /nfs/dbraw/zinc/39/51/31/230395131.db2.gz YOFYAXXAGQRQQQ-UHFFFAOYSA-N 0 0 256.346 0.714 40 0 CCABRN CCS(=O)(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1 ZINC000096053638 185074328 /nfs/dbraw/zinc/07/43/28/185074328.db2.gz CKSRAUMVTQDPRG-DGCLKSJQSA-N 0 0 294.376 0.931 40 0 CCABRN CCn1ncc2c1[C@H](COC)CN(S(=O)(=O)CC)C2 ZINC000096060171 185081432 /nfs/dbraw/zinc/08/14/32/185081432.db2.gz CTCXFXJSAMQEKT-NSHDSACASA-N 0 0 287.385 0.798 40 0 CCABRN O=C(c1cscn1)N1CCC2(CCNC2=O)CC1 ZINC000096062913 185082619 /nfs/dbraw/zinc/08/26/19/185082619.db2.gz MPMYYTIGQJAUIV-UHFFFAOYSA-N 0 0 265.338 0.885 40 0 CCABRN COCc1cnc2n1CCN(S(=O)(=O)N(C)C)[C@H]2C ZINC000096109593 185099360 /nfs/dbraw/zinc/09/93/60/185099360.db2.gz BJVCNXRIAXZAIM-VIFPVBQESA-N 0 0 288.373 0.213 40 0 CCABRN O=C(Cc1ccco1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107087 185100227 /nfs/dbraw/zinc/10/02/27/185100227.db2.gz YOWOXKWTGXWPOD-NEPJUHHUSA-N 0 0 278.308 0.186 40 0 CCABRN O=S1(=O)CC[C@H](n2nnnc2-c2ccco2)C1 ZINC000095116765 349591546 /nfs/dbraw/zinc/59/15/46/349591546.db2.gz IELIHSPZTCKWJP-ZETCQYMHSA-N 0 0 254.271 0.293 40 0 CCABRN CCCNC(=O)C[C@H]1N[C@H]2CCCC[C@@H]2NC1=O ZINC000095117682 349591656 /nfs/dbraw/zinc/59/16/56/349591656.db2.gz YUFNKAVMIWFHIX-GARJFASQSA-N 0 0 253.346 0.302 40 0 CCABRN CS(=O)(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1 ZINC000096067074 349616668 /nfs/dbraw/zinc/61/66/68/349616668.db2.gz OOGFIQBVMRHPCK-LLVKDONJSA-N 0 0 295.368 0.171 40 0 CCABRN COCCN1CCOCC12CCN(c1cnccn1)CC2 ZINC000096226165 349617854 /nfs/dbraw/zinc/61/78/54/349617854.db2.gz RHVZYSWAPFPJCO-UHFFFAOYSA-N 0 0 292.383 0.794 40 0 CCABRN CC(C)[C@H]([NH3+])C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100769454 349659422 /nfs/dbraw/zinc/65/94/22/349659422.db2.gz HCIRGBSRLDMWIV-AXFHLTTASA-N 0 0 256.346 0.977 40 0 CCABRN CCOC(=O)CC(C)=Nc1nonc1NC(C)=O ZINC000101661997 349667564 /nfs/dbraw/zinc/66/75/64/349667564.db2.gz MPTCLCFAGWEAMW-WAYWQWQTSA-N 0 0 254.246 0.907 40 0 CCABRN Cc1ccc(N([C@H](C)C(N)=O)S(C)(=O)=O)cc1 ZINC000107897439 349741681 /nfs/dbraw/zinc/74/16/81/349741681.db2.gz KKTIOOLELOZJBB-SECBINFHSA-N 0 0 256.327 0.635 40 0 CCABRN O=C1C(=O)N2CCOC[C@@H]2CN1Cc1ccccc1 ZINC000113541381 349815368 /nfs/dbraw/zinc/81/53/68/349815368.db2.gz OLQKXQMOHXDQKJ-LBPRGKRZSA-N 0 0 260.293 0.256 40 0 CCABRN OC[C@@H]1O[C@@H](n2cnc3c2ncnc3Cl)C[C@@H]1O ZINC000001319807 347954622 /nfs/dbraw/zinc/95/46/22/347954622.db2.gz PGEULCIODBNODW-LYFYHCNISA-N 0 0 270.676 0.120 40 0 CCABRN Cn1c(N)c(C(=O)CCc2ccccc2)c(=O)n(C)c1=O ZINC000001574761 347957165 /nfs/dbraw/zinc/95/71/65/347957165.db2.gz SDWBSCCBHASHEV-UHFFFAOYSA-N 0 0 287.319 0.482 40 0 CCABRN Cn1c(CCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001672353 347959966 /nfs/dbraw/zinc/95/99/66/347959966.db2.gz PBQREDHRJYNERI-UHFFFAOYSA-N 0 0 298.346 0.756 40 0 CCABRN CCOP(=O)(CC(=O)N[C@H](C(N)=O)C(C)C)OCC ZINC000001690629 347960735 /nfs/dbraw/zinc/96/07/35/347960735.db2.gz MBZDPLXDDHXYNL-JTQLQIEISA-N 0 0 294.288 0.879 40 0 CCABRN CC[C@@H](CO)NC(=O)c1ccc(C(=O)OC)cc1 ZINC000000301728 347944384 /nfs/dbraw/zinc/94/43/84/347944384.db2.gz NUWCDQFMVCJDDU-NSHDSACASA-N 0 0 251.282 0.974 40 0 CCABRN CCn1nnc(NC(=O)c2cc(OC)cc(OC)c2)n1 ZINC000000558390 347950786 /nfs/dbraw/zinc/95/07/86/347950786.db2.gz AHTFGQCMRGFGGF-UHFFFAOYSA-N 0 0 277.284 0.963 40 0 CCABRN CCOC(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003846641 347986278 /nfs/dbraw/zinc/98/62/78/347986278.db2.gz IXKSZGHMDSCBKC-MRVPVSSYSA-N 0 0 268.313 0.449 40 0 CCABRN CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 ZINC000005525918 348001118 /nfs/dbraw/zinc/00/11/18/348001118.db2.gz JNWRKVPMVWXNJP-VXGBXAGGSA-N 0 0 278.308 0.504 40 0 CCABRN CNC(=O)NC[C@@H]1CCC[C@H](CNC(=O)NC)C1 ZINC000016189288 348043991 /nfs/dbraw/zinc/04/39/91/348043991.db2.gz QOGTYBZXONBZDI-AOOOYVTPSA-N 0 0 256.350 0.651 40 0 CCABRN CC[C@@H](C)[C@@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC ZINC000016024863 348044168 /nfs/dbraw/zinc/04/41/68/348044168.db2.gz DIGPYDQYTVSQJD-ZYHUDNBSSA-N 0 0 299.371 0.448 40 0 CCABRN C/C=C/C(=O)OCCN1CCN(C(=O)/C=C\C)CC1 ZINC000017300813 348053991 /nfs/dbraw/zinc/05/39/91/348053991.db2.gz IQWHNNBAGUABQB-CIIODKQPSA-N 0 0 266.341 0.826 40 0 CCABRN COC(=O)[C@@H]1C[C@]2(C)C[C@@](C)(C[C@H](C(=O)OC)C2=O)C1=O ZINC000018256346 348057159 /nfs/dbraw/zinc/05/71/59/348057159.db2.gz JVFSSAWZIPKBLE-WUEYEGCSSA-N 0 0 296.319 0.913 40 0 CCABRN Cc1ccc(S(=O)(=O)n2cc(C)c(=O)[nH]c2=O)cc1C ZINC000027753544 348102252 /nfs/dbraw/zinc/10/22/52/348102252.db2.gz RDBYTYXJQBBCKS-UHFFFAOYSA-N 0 0 294.332 0.699 40 0 CCABRN O=c1[nH]cc(NC(=S)Nc2ccccc2)c(=O)[nH]1 ZINC000028047507 348104657 /nfs/dbraw/zinc/10/46/57/348104657.db2.gz QSPUQCDJZNNLDY-UHFFFAOYSA-N 0 0 262.294 0.872 40 0 CCABRN CCOC(=O)N1CCN(c2nc(COC)cc(=O)[nH]2)CC1 ZINC000022448348 348081777 /nfs/dbraw/zinc/08/17/77/348081777.db2.gz NNOQBYZEWVRNEQ-UHFFFAOYSA-N 0 0 296.327 0.195 40 0 CCABRN CCCC(=O)N([C@H](C)C(=O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000032641309 348135730 /nfs/dbraw/zinc/13/57/30/348135730.db2.gz GBKGIDYJKWQGTM-ZJUUUORDSA-N 0 0 291.369 0.364 40 0 CCABRN CS(=O)(=O)Nc1ccc(C(=O)NCCCO)cc1 ZINC000035114698 348157074 /nfs/dbraw/zinc/15/70/74/348157074.db2.gz WPKWRAKSTSCJJW-UHFFFAOYSA-N 0 0 272.326 0.170 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccc([N+](=O)[O-])o2)C1=O ZINC000035225775 348158311 /nfs/dbraw/zinc/15/83/11/348158311.db2.gz MHBHISAHABKYGQ-QPJJXVBHSA-N 0 0 295.207 0.254 40 0 CCABRN Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(C)CC1 ZINC000050079766 348466160 /nfs/dbraw/zinc/46/61/60/348466160.db2.gz YVDKBAATFWBCMC-UHFFFAOYSA-N 0 0 285.351 0.963 40 0 CCABRN CN(C)c1ncc(CN(C)[C@H]2CCS(=O)(=O)C2)cn1 ZINC000057605172 348612119 /nfs/dbraw/zinc/61/21/19/348612119.db2.gz VPCNQKDBRZCPHG-NSHDSACASA-N 0 0 284.385 0.162 40 0 CCABRN COCCn1cnnc1[C@H]1CCCCN1S(C)(=O)=O ZINC000072385116 348922605 /nfs/dbraw/zinc/92/26/05/348922605.db2.gz CHUSENDLQUUTEW-SNVBAGLBSA-N 0 0 288.373 0.411 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCO[C@@H]21 ZINC000108528044 186220386 /nfs/dbraw/zinc/22/03/86/186220386.db2.gz AWHPMAOVAAQEBJ-GZBFAFLISA-N 0 0 288.347 0.591 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCO[C@@H]21 ZINC000108527247 186220629 /nfs/dbraw/zinc/22/06/29/186220629.db2.gz WHPICQWUACWYTC-DMDPSCGWSA-N 0 0 294.376 0.653 40 0 CCABRN CSCC(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108530982 186222167 /nfs/dbraw/zinc/22/21/67/186222167.db2.gz DNCXHHBUEVQYSP-UHFFFAOYSA-N 0 0 292.426 0.280 40 0 CCABRN CCOC(=O)[C@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217976599 351952213 /nfs/dbraw/zinc/95/22/13/351952213.db2.gz FIJBHZUPZXYPKD-PWSUYJOCSA-N 0 0 269.322 0.493 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218024418 351953328 /nfs/dbraw/zinc/95/33/28/351953328.db2.gz ARUFOGVQOWGUHS-NTZNESFSSA-N 0 0 283.349 0.617 40 0 CCABRN CCOC(=O)[C@H]1[C@H](OC)C(=O)N1Cc1ccccc1 ZINC000218279003 351956137 /nfs/dbraw/zinc/95/61/37/351956137.db2.gz GJBCJMXNQYZUNW-NEPJUHHUSA-N 0 0 263.293 0.976 40 0 CCABRN CCNS(=O)(=O)c1ccc(OC)c(C(N)=S)c1 ZINC000218302229 351957039 /nfs/dbraw/zinc/95/70/39/351957039.db2.gz HOVXZTIWRBRJQS-UHFFFAOYSA-N 0 0 274.367 0.628 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218603376 351960180 /nfs/dbraw/zinc/96/01/80/351960180.db2.gz GXVJYWFLFXCNEP-KKZNHRDASA-N 0 0 273.285 0.118 40 0 CCABRN CS(=O)(=O)N[C@@H](CC(N)=O)c1ccc(Cl)cc1 ZINC000225949600 352018321 /nfs/dbraw/zinc/01/83/21/352018321.db2.gz SGUJWZCHLLRPDF-VIFPVBQESA-N 0 0 276.745 0.806 40 0 CCABRN COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccoc1)C2 ZINC000247885388 352426636 /nfs/dbraw/zinc/42/66/36/352426636.db2.gz RJMJJYZGWRDJKZ-LLVKDONJSA-N 0 0 299.348 0.555 40 0 CCABRN COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccco1)C2 ZINC000247884012 352427040 /nfs/dbraw/zinc/42/70/40/352427040.db2.gz QYZDWXHXHZYSJD-JTQLQIEISA-N 0 0 299.348 0.555 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C2CC=CC2)Cc2ccnn21 ZINC000247967024 352428338 /nfs/dbraw/zinc/42/83/38/352428338.db2.gz SOXQXNJVJRSQHA-GFCCVEGCSA-N 0 0 274.324 0.479 40 0 CCABRN CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000252013417 352512377 /nfs/dbraw/zinc/51/23/77/352512377.db2.gz UKHJYNJLXQXFTI-KYLSFTOHSA-N 0 0 268.309 0.685 40 0 biogenic,in-vitro CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCCCN1CCO ZINC000257264831 352552177 /nfs/dbraw/zinc/55/21/77/352552177.db2.gz LWDOAAPKFVGSCY-SECBINFHSA-N 0 0 273.358 0.333 40 0 CCABRN Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C ZINC000271723581 191292038 /nfs/dbraw/zinc/29/20/38/191292038.db2.gz RYDGAUVXRONMHS-UHFFFAOYSA-N 0 0 279.383 0.340 40 0 CCABRN COC[C@@H]1CCN(C)C2(CN(C(=O)c3cnccn3)C2)C1 ZINC000306134527 354172937 /nfs/dbraw/zinc/17/29/37/354172937.db2.gz NQGBRZLRLVOXEE-GFCCVEGCSA-N 0 0 290.367 0.659 40 0 CCABRN CN1CC[C@H](NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)C1=O ZINC000163816332 188616661 /nfs/dbraw/zinc/61/66/61/188616661.db2.gz UWHMMYRXFSADEK-RWMBFGLXSA-N 0 0 289.335 0.175 40 0 CCABRN CN1CC(=O)N(Cc2c3c(nn2C)CCCC3)C1=O ZINC000348993306 355987504 /nfs/dbraw/zinc/98/75/04/355987504.db2.gz JCDXHIHRZMPGFS-UHFFFAOYSA-N 0 0 262.313 0.693 40 0 CCABRN O=C([O-])CNc1nc(NC[C@@H]2CCCO2)cc(C2CC2)[nH+]1 ZINC000328967590 202131954 /nfs/dbraw/zinc/13/19/54/202131954.db2.gz CVYZFNYURPHVKA-JTQLQIEISA-N 0 0 292.339 0.285 40 0 CCABRN O=C([O-])CNc1nc(NCc2ccco2)cc(C2CC2)[nH+]1 ZINC000329072408 202179295 /nfs/dbraw/zinc/17/92/95/202179295.db2.gz ZXQZBCHYMISNEC-UHFFFAOYSA-N 0 0 288.307 0.899 40 0 CCABRN N=c1nc(N)nc2n1NC(c1ccccc1)=CS2 ZINC000017120594 283277755 /nfs/dbraw/zinc/27/77/55/283277755.db2.gz UPKGXINKIJUCHS-UHFFFAOYSA-N 0 0 258.310 0.988 40 0 CCABRN CN(C)C(=O)[C@@H]1CN(C(=O)C2CCC2)Cc2ccnn21 ZINC000575403489 359042919 /nfs/dbraw/zinc/04/29/19/359042919.db2.gz FUBFCWSOVAOUCU-LBPRGKRZSA-N 0 0 276.340 0.655 40 0 CCABRN COC[C@H]1CCN(C)C2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000575404127 359043799 /nfs/dbraw/zinc/04/37/99/359043799.db2.gz PZWZONSGNFGGGC-LBPRGKRZSA-N 0 0 290.367 0.659 40 0 CCABRN COCC[C@H]1CO[C@H]2CN(C(=O)CSC)C[C@@H]12 ZINC000575404323 359043921 /nfs/dbraw/zinc/04/39/21/359043921.db2.gz MYHLTLRMPOFAMV-DCAQKATOSA-N 0 0 259.371 0.859 40 0 CCABRN Cc1cc(CN2Cc3ccnn3CC[C@H]2CO)[nH]n1 ZINC000585097379 359247351 /nfs/dbraw/zinc/24/73/51/359247351.db2.gz KMVKVXIUBTWHAI-ZDUSSCGKSA-N 0 0 261.329 0.681 40 0 CCABRN CCn1nccc1C(=O)N1CC[C@@H](OC)[C@H](CC(N)=O)C1 ZINC000585277773 359259516 /nfs/dbraw/zinc/25/95/16/359259516.db2.gz PARDHLDSNVXYPU-ZYHUDNBSSA-N 0 0 294.355 0.256 40 0 CCABRN CS(=O)(=O)NCC[C@H]1CN(CC2CC2)Cc2ccnn21 ZINC000585112230 359250403 /nfs/dbraw/zinc/25/04/03/359250403.db2.gz LPAMCQAAPATVRV-ZDUSSCGKSA-N 0 0 298.412 0.589 40 0 CCABRN CCN1CCc2oc(C(=O)N3CC[C@H](OC)C3)nc2C1 ZINC000585112710 359250584 /nfs/dbraw/zinc/25/05/84/359250584.db2.gz UFDDQXNJGYELBF-JTQLQIEISA-N 0 0 279.340 0.914 40 0 CCABRN CO[C@H]1CN(Cc2cc[nH]n2)C[C@H]1CC(=O)N(C)C ZINC000585275612 359256495 /nfs/dbraw/zinc/25/64/95/359256495.db2.gz HIZWKJRMGIPECN-PWSUYJOCSA-N 0 0 266.345 0.335 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/c2cnn(C)c2)[C@H]1O ZINC000585290333 359262235 /nfs/dbraw/zinc/26/22/35/359262235.db2.gz QIADLPDXOYOJHQ-BDVCADBYSA-N 0 0 279.340 0.430 40 0 CCABRN Nn1cnc2c(cnn2-c2ccc3c(c2)OCCO3)c1=O ZINC000085397913 283704382 /nfs/dbraw/zinc/70/43/82/283704382.db2.gz BVZQHRIYWTTWCP-UHFFFAOYSA-N 0 0 285.263 0.067 40 0 CCABRN NS(=O)(=O)c1ccc(NC(=O)c2cnco2)cc1 ZINC000224060633 189741176 /nfs/dbraw/zinc/74/11/76/189741176.db2.gz ITXWBSBUPNTLIZ-UHFFFAOYSA-N 0 0 267.266 0.574 40 0 CCABRN Cc1nc([C@H]2COCCN2Cc2c[nH]cn2)cc(=O)[nH]1 ZINC000257230869 190016004 /nfs/dbraw/zinc/01/60/04/190016004.db2.gz GEGIBIWGKZOLHT-GFCCVEGCSA-N 0 0 275.312 0.787 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCCN1S(=O)(=O)N(C)C ZINC000257234330 190017022 /nfs/dbraw/zinc/01/70/22/190017022.db2.gz GTAGPOJSGXLVNA-SECBINFHSA-N 0 0 258.347 0.661 40 0 CCABRN Cc1nc([C@H]2CN(Cc3nccn3C)CCO2)cc(=O)[nH]1 ZINC000257219314 190014190 /nfs/dbraw/zinc/01/41/90/190014190.db2.gz DGJQROMQBAAXHQ-GFCCVEGCSA-N 0 0 289.339 0.798 40 0 CCABRN COc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c(O)c1 ZINC000257218579 190014242 /nfs/dbraw/zinc/01/42/42/190014242.db2.gz DDPORFBDJYFPQF-NQBHXWOUSA-N 0 0 281.308 0.405 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@@H](c2ccnc(=O)[nH]2)C1 ZINC000257255321 190020751 /nfs/dbraw/zinc/02/07/51/190020751.db2.gz KHARUXOBYRLFEI-SECBINFHSA-N 0 0 286.357 0.168 40 0 CCABRN NC(=O)[C@]1(c2cnccn2)CCCN1Cc1cncnc1 ZINC000257249709 190020084 /nfs/dbraw/zinc/02/00/84/190020084.db2.gz JJKSGQUUYDWPRP-CQSZACIVSA-N 0 0 284.323 0.243 40 0 CCABRN CNC(=O)[C@@H]1CNCCN1C(=O)CCc1ccc(F)cc1 ZINC000257248153 190020262 /nfs/dbraw/zinc/02/02/62/190020262.db2.gz JCJICVCCAZGEBH-ZDUSSCGKSA-N 0 0 293.342 0.305 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)/C=C/c2ccccc2)CCO1 ZINC000257252008 190020348 /nfs/dbraw/zinc/02/03/48/190020348.db2.gz JTEWGJZQCCJXEZ-MVGZEHJDSA-N 0 0 274.320 0.803 40 0 CCABRN O=C(N[C@@H]1CCCNC1=O)c1ccc(-c2cncnc2)nc1 ZINC000257269040 190023904 /nfs/dbraw/zinc/02/39/04/190023904.db2.gz MOIKXINCQBOWRJ-CYBMUJFWSA-N 0 0 297.318 0.547 40 0 CCABRN O=C(c1cc[nH]n1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257269708 190024102 /nfs/dbraw/zinc/02/41/02/190024102.db2.gz MRBAHFPPXVLBIU-GFCCVEGCSA-N 0 0 287.323 0.674 40 0 CCABRN CC(=O)N1CCCC[C@@H]2[C@H]1CCCN2S(C)(=O)=O ZINC000257260586 190022299 /nfs/dbraw/zinc/02/22/99/190022299.db2.gz LDMUOUPVWIOGIJ-VXGBXAGGSA-N 0 0 274.386 0.811 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccnn2C)CC[C@@]12CCCO2 ZINC000257278918 190025300 /nfs/dbraw/zinc/02/53/00/190025300.db2.gz OEEJVPDWFYQYOZ-JSGCOSHPSA-N 0 0 279.340 0.830 40 0 CCABRN Cn1ccnc1CN1CCOC[C@@H](Cc2cncnc2)C1 ZINC000257274301 190024408 /nfs/dbraw/zinc/02/44/08/190024408.db2.gz NKKSCLZIJVIHCO-AWEZNQCLSA-N 0 0 287.367 0.901 40 0 CCABRN Cn1cccc1C(=O)N1CCO[C@H](c2nccnc2N)C1 ZINC000257307505 190031483 /nfs/dbraw/zinc/03/14/83/190031483.db2.gz SYXUNWNPRCLISR-NSHDSACASA-N 0 0 287.323 0.611 40 0 CCABRN CS(=O)(=O)N1CCO[C@H](Cc2cccnc2)C1 ZINC000257290320 190027891 /nfs/dbraw/zinc/02/78/91/190027891.db2.gz QCKJNOXIPBIDDM-LLVKDONJSA-N 0 0 256.327 0.285 40 0 CCABRN Cn1nccc1CCC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257296812 190028174 /nfs/dbraw/zinc/02/81/74/190028174.db2.gz REMKGHYTHCQTBN-ZFWWWQNUSA-N 0 0 293.367 0.495 40 0 CCABRN CCCc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)no1 ZINC000257296886 190028262 /nfs/dbraw/zinc/02/82/62/190028262.db2.gz REUXGDUKWZBBRR-ZDUSSCGKSA-N 0 0 281.312 0.344 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)Cn3cccn3)CCO2)n1 ZINC000257298114 190029647 /nfs/dbraw/zinc/02/96/47/190029647.db2.gz RKFOBWWVGJPSBS-NSHDSACASA-N 0 0 275.312 0.515 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)CCc2cccnc2)CCO1 ZINC000257297668 190029676 /nfs/dbraw/zinc/02/96/76/190029676.db2.gz RIJISZAUGKLQOM-CQSZACIVSA-N 0 0 277.324 0.117 40 0 CCABRN Cc1c[nH]c([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1 ZINC000257299110 190029686 /nfs/dbraw/zinc/02/96/86/190029686.db2.gz ROTSFTYUJRQDGB-SNVBAGLBSA-N 0 0 295.368 0.977 40 0 CCABRN Cc1nccc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 ZINC000257321489 190033306 /nfs/dbraw/zinc/03/33/06/190033306.db2.gz WBXDXLNRPQGOEO-AWEZNQCLSA-N 0 0 290.367 0.781 40 0 CCABRN O=C(CC1CC1)NC[C@@]1(O)CCN(c2ncccn2)C1 ZINC000257330715 190035638 /nfs/dbraw/zinc/03/56/38/190035638.db2.gz XPPPNQJOCDNZAG-AWEZNQCLSA-N 0 0 276.340 0.334 40 0 CCABRN O=C(Cn1ccnc1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257336717 190036386 /nfs/dbraw/zinc/03/63/86/190036386.db2.gz YPSFPUPJQIJLGZ-ZIAGYGMSSA-N 0 0 287.319 0.534 40 0 CCABRN Nc1nc(I)nc2nc[nH]c21 ZINC000043463386 295367422 /nfs/dbraw/zinc/36/74/22/295367422.db2.gz HNVWCTKMOZAOJT-UHFFFAOYSA-N 0 0 261.026 0.540 40 0 CCABRN O=C(NC1CC(F)(F)C1)[C@@H]1CNCc2ccnn21 ZINC000306135506 295602976 /nfs/dbraw/zinc/60/29/76/295602976.db2.gz OTIPYUJSSOUDOB-VIFPVBQESA-N 0 0 256.256 0.441 40 0 CCABRN CN1CC[C@H]2CN(C(=O)Cc3cccnc3)C[C@@]2(F)C1=O ZINC000096205726 256740006 /nfs/dbraw/zinc/74/00/06/256740006.db2.gz MLHBHBFPTMNXDN-WFASDCNBSA-N 0 0 291.326 0.653 40 0 CCABRN COCC(=O)N[C@@H]1[C@@H](c2ccccc2)C[C@@H](O)[C@H]1O ZINC000096296146 256793249 /nfs/dbraw/zinc/79/32/49/256793249.db2.gz DYHJJASHUKSUQU-HBJVGIJOSA-N 0 0 265.309 0.027 40 0 biogenic,in-vitro CCABRN CN(C)C(=O)N1CC[C@]2(C1)C[C@H](N1CCCC1=O)CCO2 ZINC000096207213 256823810 /nfs/dbraw/zinc/82/38/10/256823810.db2.gz JUKHBNAILXBDHD-IUODEOHRSA-N 0 0 295.383 0.914 40 0 CCABRN Cc1nn(C)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012015729 388778902 /nfs/dbraw/zinc/77/89/02/388778902.db2.gz GOGVTOSFHRDIIC-UHFFFAOYSA-N 0 0 294.336 0.628 40 0 CCABRN NC(=O)c1cc(N)ccc1NCCN1CCOCC1 ZINC000041081887 388860437 /nfs/dbraw/zinc/86/04/37/388860437.db2.gz RZUSKFZQEMMUEA-UHFFFAOYSA-N 0 0 264.329 0.112 40 0 CCABRN C[C@]1(NC(=O)OCCCCCCO)CCS(=O)(=O)C1 ZINC000040167905 388850756 /nfs/dbraw/zinc/85/07/56/388850756.db2.gz RANBTBHHAMJSOU-LBPRGKRZSA-N 0 0 293.385 0.843 40 0 CCABRN CNC(=O)[C@@]1(C)CN(c2ccnc(C)n2)CCO1 ZINC000072379709 388961789 /nfs/dbraw/zinc/96/17/89/388961789.db2.gz IRHWUQQLJOIGGX-GFCCVEGCSA-N 0 0 250.302 0.126 40 0 CCABRN CN(C)C(=O)c1[nH]nc2c1CN(Cc1nccn1C)CC2 ZINC000096187376 389048471 /nfs/dbraw/zinc/04/84/71/389048471.db2.gz XKJGQZDIOISSTP-UHFFFAOYSA-N 0 0 288.355 0.403 40 0 CCABRN CC(=O)NCC(=O)N1CC[C@@H](O)[C@@H]1Cc1ccccc1 ZINC000096200047 389050020 /nfs/dbraw/zinc/05/00/20/389050020.db2.gz NMGYYRPSXIAAJC-UONOGXRCSA-N 0 0 276.336 0.327 40 0 CCABRN O=C(c1cccnc1)N1C[C@@H]2[C@H](O)[C@@H](F)C[C@@H]2C1 ZINC000096205735 389052785 /nfs/dbraw/zinc/05/27/85/389052785.db2.gz PLQSWTFZRGWKAQ-RHYQMDGZSA-N 0 0 250.273 0.873 40 0 CCABRN CS(=O)(=O)N1CC[C@]2(C[C@H](Oc3ncccn3)CO2)C1 ZINC000096218773 389053778 /nfs/dbraw/zinc/05/37/78/389053778.db2.gz SSYCGYMSJLNBJI-JQWIXIFHSA-N 0 0 299.352 0.048 40 0 CCABRN Cn1nccc1C(=O)N1CCC2(CCC(=O)N2)CC1 ZINC000096227996 389054403 /nfs/dbraw/zinc/05/44/03/389054403.db2.gz VHOHSWOJIAFBDH-UHFFFAOYSA-N 0 0 262.313 0.305 40 0 CCABRN CCN1CCNC(=O)C12CCN(Cc1nccs1)CC2 ZINC000096230147 389055514 /nfs/dbraw/zinc/05/55/14/389055514.db2.gz ULJQYANVSIXWPP-UHFFFAOYSA-N 0 0 294.424 0.929 40 0 CCABRN O=C(c1ccnnc1)N1CCO[C@@H]2[C@@H](CO)CC[C@@H]21 ZINC000096249892 389056970 /nfs/dbraw/zinc/05/69/70/389056970.db2.gz CDTJKUDZAHGWAM-GRYCIOLGSA-N 0 0 263.297 0.089 40 0 CCABRN Cn1c(=O)ccc2c1CC[C@@H](NC(=O)[C@@H]1CCOC1)C2 ZINC000096260636 389057603 /nfs/dbraw/zinc/05/76/03/389057603.db2.gz BOVLCGKOHZMLHW-VXGBXAGGSA-N 0 0 276.336 0.395 40 0 CCABRN O=C(NC[C@H]1Cn2ccnc2CO1)c1cnccn1 ZINC000096296240 389058543 /nfs/dbraw/zinc/05/85/43/389058543.db2.gz CUMRWGVZDXXKNI-VIFPVBQESA-N 0 0 259.269 0.002 40 0 biogenic,in-vitro CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(OC)cc1 ZINC000096522049 389064123 /nfs/dbraw/zinc/06/41/23/389064123.db2.gz RCDPSHRAFSNHIO-RYUDHWBXSA-N 0 0 274.338 0.524 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(F)c1 ZINC000096525245 389064568 /nfs/dbraw/zinc/06/45/68/389064568.db2.gz HCQIKEMAMRCNNE-WDEREUQCSA-N 0 0 261.318 0.621 40 0 CCABRN CS(=O)(=O)C[C@]1(c2ccccc2F)OC[C@H](CO)O1 ZINC000096531695 389065244 /nfs/dbraw/zinc/06/52/44/389065244.db2.gz LVXDHBJWHDLWGL-CABZTGNLSA-N 0 0 290.312 0.431 40 0 CCABRN C[NH+]1CCC2(CC1)OC[C@@H]([C@@H]1OC(=O)C(O)=C1[O-])O2 ZINC000103761718 389078731 /nfs/dbraw/zinc/07/87/31/389078731.db2.gz YDUASSMXZTWWGP-XVKPBYJWSA-N 0 0 271.269 0.077 40 0 CCABRN Nc1ccc2c(c1)C(=O)CC1(CS(=O)(=O)C1)O2 ZINC000306145444 389090226 /nfs/dbraw/zinc/09/02/26/389090226.db2.gz FOLSFUDPMTZXRN-UHFFFAOYSA-N 0 0 253.279 0.401 40 0 CCABRN COC[C@@H]1CN(C(=O)N(C)C)Cc2nnn(C)c21 ZINC000096060649 389044717 /nfs/dbraw/zinc/04/47/17/389044717.db2.gz FGNBNRKLGRTARR-QMMMGPOBSA-N 0 0 253.306 0.042 40 0 CCABRN O=C(CC1CCCC1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107072 389044906 /nfs/dbraw/zinc/04/49/06/389044906.db2.gz CYTKNMMJNYROMK-OLZOCXBDSA-N 0 0 280.368 0.930 40 0 CCABRN COC1CC2(C1)CCN(S(=O)(=O)c1cn(C)cn1)CC2 ZINC000096159343 389045762 /nfs/dbraw/zinc/04/57/62/389045762.db2.gz GTXYTNVBTBWVRP-UHFFFAOYSA-N 0 0 299.396 1.000 40 0 CCABRN COCCn1ncc(S(C)(=O)=O)c1Br ZINC000225649440 389145944 /nfs/dbraw/zinc/14/59/44/389145944.db2.gz WJTYDMNGMPCZIA-UHFFFAOYSA-N 0 0 283.147 0.696 40 0 CCABRN CCO[C@H]1CSC2(CN(S(=O)(=O)N(C)C)C2)C1 ZINC000247975701 389242862 /nfs/dbraw/zinc/24/28/62/389242862.db2.gz WBTIWQLTICHGJI-SECBINFHSA-N 0 0 280.415 0.389 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)Cn1cccn1 ZINC000257250323 389269414 /nfs/dbraw/zinc/26/94/14/389269414.db2.gz JMBAWYQDBJWXLT-NSHDSACASA-N 0 0 275.312 0.515 40 0 CCABRN CCn1cccc1/C=C1/NC(=O)N(CC(=O)OC)C1=O ZINC000408548656 389375249 /nfs/dbraw/zinc/37/52/49/389375249.db2.gz KPUYCPKNJBPGNT-JXMROGBWSA-N 0 0 277.280 0.574 40 0 CCABRN CCOC(=O)c1cc(C(N)=O)n(CC(F)(F)F)n1 ZINC000408717607 389376080 /nfs/dbraw/zinc/37/60/80/389376080.db2.gz KBMCWHLFUUTBRA-UHFFFAOYSA-N 0 0 265.191 0.721 40 0 CCABRN OCCNC(=S)Nc1ccc2snnc2c1 ZINC000409002084 389376615 /nfs/dbraw/zinc/37/66/15/389376615.db2.gz SJFIFPPIRFRJMD-UHFFFAOYSA-N 0 0 254.340 0.970 40 0 CCABRN CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C ZINC000408998450 389376691 /nfs/dbraw/zinc/37/66/91/389376691.db2.gz LWZXHKWFRMWLFA-DTWKUNHWSA-N 0 0 287.360 0.670 40 0 CCABRN Cc1ccc(N)c(=O)n1CC(=O)N1CCC(C)CC1 ZINC000095097743 184943243 /nfs/dbraw/zinc/94/32/43/184943243.db2.gz LKXMLEPKLFKDBT-UHFFFAOYSA-N 0 0 263.341 0.997 40 0 CCABRN CCN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000575421485 390839614 /nfs/dbraw/zinc/83/96/14/390839614.db2.gz QTUWFFYXNMDKJI-CHWSQXEVSA-N 0 0 287.356 0.806 40 0 CCABRN Cc1cc(Cl)nc(C2CN(S(C)(=O)=O)C2)n1 ZINC000205675798 397431234 /nfs/dbraw/zinc/43/12/34/397431234.db2.gz AGTNGLLUSKGBRB-UHFFFAOYSA-N 0 0 261.734 0.797 40 0 CCABRN OC[C@@H]1O[C@H](n2c3ccccc3[nH]c2=S)[C@@H](O)[C@@H]1O ZINC000004823950 296554574 /nfs/dbraw/zinc/55/45/74/296554574.db2.gz OXGXCRSYEUEDAE-VLEAKVRGSA-N 0 0 282.321 0.310 40 0 CCABRN COCC(=O)N[C@@H]1CCC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000072397410 292181482 /nfs/dbraw/zinc/18/14/82/292181482.db2.gz PEWANMUMGQOOIJ-BXUZGUMPSA-N 0 0 280.299 0.908 40 0 CCABRN CCOCC(=O)N1CCOC[C@H]1c1cc(=O)[nH]c(C)n1 ZINC000257218103 286023095 /nfs/dbraw/zinc/02/30/95/286023095.db2.gz DBXCTUNMAVIQNU-NSHDSACASA-N 0 0 281.312 0.427 40 0 CCABRN CCOC[C@]1(C(N)=S)C[C@@H]1S(=O)(=O)CC ZINC000217972568 286181159 /nfs/dbraw/zinc/18/11/59/286181159.db2.gz HJTWZFHWVCPBOC-IONNQARKSA-N 0 0 251.373 0.502 40 0 CCABRN COc1cc2c(cc1OC)C(=O)[C@]1(CO)COC(=O)[C@@H]1C2 ZINC000001595155 286257852 /nfs/dbraw/zinc/25/78/52/286257852.db2.gz RLDUUEZSGHTTAF-ZUZCIYMTSA-N 0 0 292.287 0.594 40 0 CCABRN COc1ncc(C2=NO[C@H](C(=O)N3CCCCC3)C2)cn1 ZINC000226079075 286560792 /nfs/dbraw/zinc/56/07/92/286560792.db2.gz GYZOQVLQXDGWFV-LBPRGKRZSA-N 0 0 290.323 0.991 40 0 CCABRN NC(=O)Cn1c2ccccc2c(=O)n(Cc2ccco2)c1=O ZINC000004999838 170052791 /nfs/dbraw/zinc/05/27/91/170052791.db2.gz UBSYVHBVCIXHAK-UHFFFAOYSA-N 0 0 299.286 0.290 40 0 CCABRN CCCOc1ccc(Oc2nc(N)nc(N(C)C)n2)nn1 ZINC000005051216 170061446 /nfs/dbraw/zinc/06/14/46/170061446.db2.gz DKTLPMWCENEDQT-UHFFFAOYSA-N 0 0 291.315 0.891 40 0 CCABRN CC(=O)O[C@H]1O[C@@H](CF)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005086046 170065375 /nfs/dbraw/zinc/06/53/75/170065375.db2.gz ZPMKLVJPAIKLDU-ZDCRXTMVSA-N 0 0 278.232 0.107 40 0 CCABRN Cc1nn(CC(=O)NC2CC2)c(=O)c2cc3occc3n21 ZINC000005149246 170070799 /nfs/dbraw/zinc/07/07/99/170070799.db2.gz LBJAOOPAEHZODT-UHFFFAOYSA-N 0 0 286.291 0.829 40 0 CCABRN CCc1ccc(NC(=O)C(=O)NCCOC)cc1 ZINC000005184176 170074379 /nfs/dbraw/zinc/07/43/79/170074379.db2.gz MBXNXTWBLCONTH-UHFFFAOYSA-N 0 0 250.298 0.950 40 0 CCABRN CC[C@H](C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000005424474 170098060 /nfs/dbraw/zinc/09/80/60/170098060.db2.gz JVLWIYUGIAWBJL-ZETCQYMHSA-N 0 0 266.301 0.148 40 0 CCABRN CCOC(=O)[C@@H](C)N1C(=O)c2ccccc2S1(=O)=O ZINC000005575274 170115459 /nfs/dbraw/zinc/11/54/59/170115459.db2.gz TXBFNFLCFHGZDN-MRVPVSSYSA-N 0 0 283.305 0.783 40 0 CCABRN C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCOCC1 ZINC000006176008 170180552 /nfs/dbraw/zinc/18/05/52/170180552.db2.gz DQFBBZVCLRQAAY-LLVKDONJSA-N 0 0 298.364 0.212 40 0 CCABRN CCOC(=O)CN1c2ccc(F)cc2C(=O)C1=O ZINC000006206135 170182353 /nfs/dbraw/zinc/18/23/53/170182353.db2.gz LYBSHDBOUUKLLY-UHFFFAOYSA-N 0 0 251.213 0.918 40 0 CCABRN Cc1cc(C(=O)Nn2cnc3ccccc3c2=N)n(C)n1 ZINC000006527852 170210554 /nfs/dbraw/zinc/21/05/54/170210554.db2.gz IALVYCZXTWAITN-UHFFFAOYSA-N 0 0 282.307 0.942 40 0 CCABRN COCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1 ZINC000007522067 170288411 /nfs/dbraw/zinc/28/84/11/170288411.db2.gz BLYRAXBZXBPCIS-UHFFFAOYSA-N 0 0 289.382 0.267 40 0 CCABRN COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](C)O)c1 ZINC000009855527 170386794 /nfs/dbraw/zinc/38/67/94/170386794.db2.gz IBUSPIAGYUPEBW-QMMMGPOBSA-N 0 0 282.296 0.139 40 0 CCABRN Cc1c(C(=O)Nc2ccccc2)nnc2nnnn21 ZINC000010325820 170404619 /nfs/dbraw/zinc/40/46/19/170404619.db2.gz QNDQUMWPTOOBJM-UHFFFAOYSA-N 0 0 255.241 0.475 40 0 CCABRN COC[C@H]1CCCN(C(=O)COCc2ccnn2C)C1 ZINC000284381426 196044380 /nfs/dbraw/zinc/04/43/80/196044380.db2.gz PIWAMLZPRHHAJT-LBPRGKRZSA-N 0 0 281.356 0.822 40 0 CCABRN C[C@H]1CN(C(=O)[C@H]2CCCO2)CCN1C(=O)[C@@H]1CCCO1 ZINC000017024011 170722795 /nfs/dbraw/zinc/72/27/95/170722795.db2.gz UEBBWVYZXXJFEZ-XQQFMLRXSA-N 0 0 296.367 0.404 40 0 CCABRN O=Cc1ccccc1OCCN1CCN(CCO)CC1 ZINC000020131605 171020085 /nfs/dbraw/zinc/02/00/85/171020085.db2.gz MYIGLPMTIIFATB-UHFFFAOYSA-N 0 0 278.352 0.488 40 0 CCABRN CCNC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 ZINC000020245457 171098528 /nfs/dbraw/zinc/09/85/28/171098528.db2.gz XYOGXUUSTHXTDP-UHFFFAOYSA-N 0 0 285.369 0.679 40 0 CCABRN CC(=O)Nc1nnc(CCN2CCOCC2)s1 ZINC000022145458 171356482 /nfs/dbraw/zinc/35/64/82/171356482.db2.gz HNJIQDVJDWDTKY-UHFFFAOYSA-N 0 0 256.331 0.371 40 0 CCABRN CN1CCN(CC(=O)NCc2ccc(F)cc2)CC1 ZINC000022585621 171392444 /nfs/dbraw/zinc/39/24/44/171392444.db2.gz HOMMKMJRHGBYRR-UHFFFAOYSA-N 0 0 265.332 0.689 40 0 CCABRN CNS(=O)(=O)c1cccc(C(=O)NC(C)C)c1 ZINC000028472811 171559575 /nfs/dbraw/zinc/55/95/75/171559575.db2.gz SASODVVAGIFCMB-UHFFFAOYSA-N 0 0 256.327 0.733 40 0 CCABRN CC1(C)OC[C@H]([C@H]2O[C@H](NO)[C@H]3OC(C)(C)O[C@@H]23)O1 ZINC000038816105 174156720 /nfs/dbraw/zinc/15/67/20/174156720.db2.gz FLWZKKRGBHCGBS-ZJDVBMNYSA-N 0 0 275.301 0.362 40 0 CCABRN CC[C@@H](C)OC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000040166692 174198105 /nfs/dbraw/zinc/19/81/05/174198105.db2.gz GWCNNTWOFQVTGP-SFYZADRCSA-N 0 0 251.373 0.863 40 0 CCABRN CC[C@@H](C)OC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000040166690 174198173 /nfs/dbraw/zinc/19/81/73/174198173.db2.gz GWCNNTWOFQVTGP-HTQZYQBOSA-N 0 0 251.373 0.863 40 0 CCABRN CCCOC(=S)NC[C@H]1CCS(=O)(=O)C1 ZINC000040166719 174198412 /nfs/dbraw/zinc/19/84/12/174198412.db2.gz ZXTVWJHNFVUSHI-MRVPVSSYSA-N 0 0 251.373 0.722 40 0 CCABRN CC(C)CCN1CN=C(NS(=O)(=O)C(C)C)NC1 ZINC000040387300 174251977 /nfs/dbraw/zinc/25/19/77/174251977.db2.gz VSJNBMDBFBHRKP-UHFFFAOYSA-N 0 0 276.406 0.537 40 0 CCABRN CCn1c(CN2CCNC(=O)C2)nc2ccccc2c1=O ZINC000057605128 175600014 /nfs/dbraw/zinc/60/00/14/175600014.db2.gz XHJGQGZKBSLOTD-UHFFFAOYSA-N 0 0 286.335 0.348 40 0 CCABRN CCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(C)=O)cc1 ZINC000067896269 175800384 /nfs/dbraw/zinc/80/03/84/175800384.db2.gz AUDVDQWMRJMRSA-UKRRQHHQSA-N 0 0 292.335 0.926 40 0 biogenic,in-vitro CCABRN O=C(CN1CCOCC1)N1CCC[C@@H]1c1cc[nH]n1 ZINC000072364164 176378703 /nfs/dbraw/zinc/37/87/03/176378703.db2.gz HJSOTGNGHVIFON-GFCCVEGCSA-N 0 0 264.329 0.405 40 0 CCABRN O=C(CN1CCC[C@@H](c2cc[nH]n2)C1)N1CCOCC1 ZINC000072369483 176384135 /nfs/dbraw/zinc/38/41/35/176384135.db2.gz FIOPLYYBWCTFKW-GFCCVEGCSA-N 0 0 278.356 0.448 40 0 CCABRN O=c1n(CN2CCOCC2)nc2c3ccccc3ncn12 ZINC000072373637 176384550 /nfs/dbraw/zinc/38/45/50/176384550.db2.gz SQJAIYNMZPVSKP-UHFFFAOYSA-N 0 0 285.307 0.334 40 0 CCABRN CC(=O)N1CCN(c2cc(C)ncn2)C[C@@H](CO)C1 ZINC000072376709 176385085 /nfs/dbraw/zinc/38/50/85/176385085.db2.gz MONDMDYPMGDPQY-LBPRGKRZSA-N 0 0 264.329 0.062 40 0 CCABRN Cc1nccc(C2CN(S(=O)(=O)c3cn(C)cn3)C2)n1 ZINC000072386247 176391511 /nfs/dbraw/zinc/39/15/11/176391511.db2.gz YXVMTGHBKRIBOC-UHFFFAOYSA-N 0 0 293.352 0.307 40 0 CCABRN CCOc1ncnc2c1CCN(C(=O)c1cnccn1)CC2 ZINC000096058768 276501923 /nfs/dbraw/zinc/50/19/23/276501923.db2.gz DMNNSDCZRVXAGC-UHFFFAOYSA-N 0 0 299.334 0.906 40 0 CCABRN CN1C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1=O ZINC000104218379 277015448 /nfs/dbraw/zinc/01/54/48/277015448.db2.gz ZECOXEFEVWPVJI-ZYHUDNBSSA-N 0 0 286.287 0.177 40 0 CCABRN CC(=O)O[C@@H](C)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000004804107 277093464 /nfs/dbraw/zinc/09/34/64/277093464.db2.gz DRGGRGCCCZZWAL-INTQDDNPSA-N 0 0 251.282 0.889 40 0 CCABRN COCCN1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2C ZINC000096143003 277227565 /nfs/dbraw/zinc/22/75/65/277227565.db2.gz GTDLEHRITWUHBT-AWEZNQCLSA-N 0 0 296.392 0.868 40 0 CCABRN CC(=O)N1CCO[C@@](C)(C(=O)Nc2nccs2)C1 ZINC000257250495 278050219 /nfs/dbraw/zinc/05/02/19/278050219.db2.gz JMTNDQIGCBHCBH-LLVKDONJSA-N 0 0 269.326 0.719 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)CCc2ccccc2)CCO1 ZINC000072379481 289157036 /nfs/dbraw/zinc/15/70/36/289157036.db2.gz SENRNAJGGHBKDC-HNNXBMFYSA-N 0 0 276.336 0.722 40 0 CCABRN C[NH+](C)CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000005719546 289164897 /nfs/dbraw/zinc/16/48/97/289164897.db2.gz CWALOFVVNJBARB-ZRUFSTJUSA-N 0 0 253.298 0.614 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 ZINC000108531051 290581505 /nfs/dbraw/zinc/58/15/05/290581505.db2.gz QIABZXMMJCGBDT-GXSJLCMTSA-N 0 0 260.359 0.184 40 0 CCABRN Nc1cccc(S(N)(=O)=O)c1Br ZINC000142057539 295362520 /nfs/dbraw/zinc/36/25/20/295362520.db2.gz PMWYAISLGVKWNX-UHFFFAOYSA-N 0 0 251.105 0.679 40 0 CCABRN CS(=O)(=O)N1CCCC12CCN(c1ncccn1)CC2 ZINC000096049353 295514895 /nfs/dbraw/zinc/51/48/95/295514895.db2.gz PJIFBKAXEQDEDA-UHFFFAOYSA-N 0 0 296.396 0.871 40 0 CCABRN Cc1ccn(CC(=O)N2NC=C[C@]2(O)C(F)(F)F)n1 ZINC000006789899 302256789 /nfs/dbraw/zinc/25/67/89/302256789.db2.gz OOEAKCQFEGOMRQ-VIFPVBQESA-N 0 0 276.218 0.661 40 0 CCABRN CCCn1ncc(N)c1C(=O)NC[C@@H]1CCCO1 ZINC000685936254 567103500 /nfs/dbraw/zinc/10/35/00/567103500.db2.gz MURFMEQWWHTHFM-VIFPVBQESA-N 0 0 252.318 0.784 40 0 CCABRN COC(=O)[C@H](NC(=O)OC(C)(C)C)C1CS(=O)(=O)C1 ZINC000256052792 581893718 /nfs/dbraw/zinc/89/37/18/581893718.db2.gz ORXPWBJVFDALKR-MRVPVSSYSA-N 0 0 293.341 0.097 40 0 CCABRN C[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1O ZINC000936069008 649294979 /nfs/dbraw/zinc/29/49/79/649294979.db2.gz DGWQICKHPKQGAI-UBKIQSJTSA-N 0 0 280.202 0.636 40 0 CCABRN CN1CCC2(CCN(C(=O)c3cnccn3)CC2)C1=O ZINC000096046721 185071808 /nfs/dbraw/zinc/07/18/08/185071808.db2.gz UWYVWHWSLSRNKU-UHFFFAOYSA-N 0 0 274.324 0.561 40 0 CCABRN COCC(=O)N1C[C@@H]2C(=O)N(c3ccsc3)C[C@@H]2C1 ZINC000096053699 185074409 /nfs/dbraw/zinc/07/44/09/185074409.db2.gz JHINVXGILVAJNU-ONGXEEELSA-N 0 0 280.349 0.816 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(C(=O)c1ccccn1)CC2 ZINC000096062208 185082331 /nfs/dbraw/zinc/08/23/31/185082331.db2.gz NPTSTXDNNWEHGB-LLVKDONJSA-N 0 0 289.335 0.591 40 0 CCABRN Cn1cc2c(n1)[C@@H](CNC(=O)N1CCCC1)OCC2 ZINC000096092550 185095578 /nfs/dbraw/zinc/09/55/78/185095578.db2.gz WFYZETMWVZYKNM-LLVKDONJSA-N 0 0 264.329 0.839 40 0 CCABRN CO[C@H]1COC2(C1)CCN(C(=O)c1ncccn1)CC2 ZINC000096106564 185098624 /nfs/dbraw/zinc/09/86/24/185098624.db2.gz KCTDNGRLPGWKIM-LLVKDONJSA-N 0 0 277.324 0.887 40 0 CCABRN O=C(Cn1ccc(Br)n1)N1CCOCC1 ZINC000095094186 349589894 /nfs/dbraw/zinc/58/98/94/349589894.db2.gz AIFKZPLYCKTWNV-UHFFFAOYSA-N 0 0 274.118 0.504 40 0 CCABRN CS(=O)(=O)c1ccc(N2CCC[C@H]2CO)nc1 ZINC000361443637 232129516 /nfs/dbraw/zinc/12/95/16/232129516.db2.gz TXPRNQLOXKUQIB-VIFPVBQESA-N 0 0 256.327 0.446 40 0 CCABRN CC(=O)N1Cc2cncn2[C@H](C(=O)NC2CC(F)(F)C2)C1 ZINC000306138368 201842738 /nfs/dbraw/zinc/84/27/38/201842738.db2.gz RVXYTYCBDHVJDJ-NSHDSACASA-N 0 0 298.293 0.700 40 0 CCABRN CCOC(=O)C[C@@](O)(C(=O)OCC)[C@H](F)C(=O)OCC ZINC000001571289 347957247 /nfs/dbraw/zinc/95/72/47/347957247.db2.gz XHQPWWIYSTXAPH-SKDRFNHKSA-N 0 0 294.275 0.135 40 0 CCABRN CCOC(=O)[C@@H](Cc1ccc(O)c(C=O)c1)NC(C)=O ZINC000001611147 347957687 /nfs/dbraw/zinc/95/76/87/347957687.db2.gz ALJORACUFOPPRC-GFCCVEGCSA-N 0 0 279.292 0.815 40 0 CCABRN O=C(/C=C/c1ccc(Cl)cc1)NC[C@H](O)CO ZINC000001601531 347957855 /nfs/dbraw/zinc/95/78/55/347957855.db2.gz CJBXEOMUTIFZMI-GQOHGMTASA-N 0 0 255.701 0.823 40 0 CCABRN C[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccc(N)cc1 ZINC000001596755 347958053 /nfs/dbraw/zinc/95/80/53/347958053.db2.gz FCGKZYCWYCLLQN-UWVGGRQHSA-N 0 0 288.369 0.021 40 0 CCABRN COC(=O)[C@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C ZINC000001697993 347960769 /nfs/dbraw/zinc/96/07/69/347960769.db2.gz KBYRFBWEIKLMLI-SECBINFHSA-N 0 0 286.328 0.675 40 0 CCABRN CCOC(=O)[C@H](C)N1C(=O)c2ccccc2S1(=O)=O ZINC000001685775 347960848 /nfs/dbraw/zinc/96/08/48/347960848.db2.gz TXBFNFLCFHGZDN-QMMMGPOBSA-N 0 0 283.305 0.783 40 0 CCABRN COC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000002526489 347968924 /nfs/dbraw/zinc/96/89/24/347968924.db2.gz YCRKEXYTCFTDDC-RYUDHWBXSA-N 0 0 263.293 0.992 40 0 CCABRN Cn1cc(CNC(=O)Cn2nnc(-c3ccccc3)n2)cn1 ZINC000002787873 347973082 /nfs/dbraw/zinc/97/30/82/347973082.db2.gz JLXJFCUWIUJOCP-UHFFFAOYSA-N 0 0 297.322 0.390 40 0 CCABRN COc1ccc(O[C@H](C)C(=O)N2CCN(C=O)CC2)cc1 ZINC000000514376 347949001 /nfs/dbraw/zinc/94/90/01/347949001.db2.gz OKNNPLXCKCPSKR-GFCCVEGCSA-N 0 0 292.335 0.763 40 0 CCABRN COc1ccc(/C=c2\sc3nncn3c2=O)c(OC)c1 ZINC000013547541 348027618 /nfs/dbraw/zinc/02/76/18/348027618.db2.gz OQXIZXKFFCOQIF-WZUFQYTHSA-N 0 0 289.316 0.716 40 0 CCABRN CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1O ZINC000004403159 347994643 /nfs/dbraw/zinc/99/46/43/347994643.db2.gz VVSWDMJYIDBTMV-KYTCRMMBSA-N 0 0 282.292 0.194 40 0 CCABRN CCOc1ccccc1C(=O)Nc1c[nH]c(=O)[nH]c1=O ZINC000004487590 347995463 /nfs/dbraw/zinc/99/54/63/347995463.db2.gz WCHJGFUQMOVDHE-UHFFFAOYSA-N 0 0 275.264 0.714 40 0 CCABRN CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21 ZINC000004539688 347996980 /nfs/dbraw/zinc/99/69/80/347996980.db2.gz NPNBRDAWKZSZPO-VCMDJLOCSA-N 0 0 287.312 0.129 40 0 CCABRN CN(C)C(=O)CN1c2ccccc2C2=NCCN2C1=O ZINC000012184981 348019816 /nfs/dbraw/zinc/01/98/16/348019816.db2.gz OXNDOLGDZBBFCU-UHFFFAOYSA-N 0 0 272.308 0.777 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000019462722 348063144 /nfs/dbraw/zinc/06/31/44/348063144.db2.gz QLJKAEOXWVZMMB-GMTAPVOTSA-N 0 0 290.367 0.808 40 0 CCABRN Cc1nn(C)cc1[C@@H](C)NS(=O)(=O)c1cnn(C)c1 ZINC000019656194 348066728 /nfs/dbraw/zinc/06/67/28/348066728.db2.gz GNTDRZBMPKFLNP-SECBINFHSA-N 0 0 283.357 0.502 40 0 CCABRN CNC(=O)c1cc2c(nc1N)CCN(C(=O)CC(C)C)C2 ZINC000019700661 348067413 /nfs/dbraw/zinc/06/74/13/348067413.db2.gz YKWCUXQKAUUKDX-UHFFFAOYSA-N 0 0 290.367 0.954 40 0 CCABRN Cc1ncc(C(=O)N2CC[C@@H](C(=O)N(C)C)C2)c(C)n1 ZINC000019745485 348068407 /nfs/dbraw/zinc/06/84/07/348068407.db2.gz GQOQNYPUYBDECT-LLVKDONJSA-N 0 0 276.340 0.644 40 0 CCABRN CCCNC(=O)[C@H]1CCN(C(=O)c2ccnn2CC)C1 ZINC000019747889 348068904 /nfs/dbraw/zinc/06/89/04/348068904.db2.gz VCRYWCBKEVQPEK-NSHDSACASA-N 0 0 278.356 0.891 40 0 CCABRN COC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000020150346 348077186 /nfs/dbraw/zinc/07/71/86/348077186.db2.gz BQULDHJKWBKOJR-RUMNANIHSA-N 0 0 292.291 0.087 40 0 CCABRN CC[C@@]1(c2ccccc2)C(=O)N=C(N)N(C#N)C1=O ZINC000017315524 348053963 /nfs/dbraw/zinc/05/39/63/348053963.db2.gz RPARBFZMVYLNPS-CYBMUJFWSA-N 0 0 256.265 0.499 40 0 CCABRN O=c1[nH]c(CN2CCC[C@@H](O)C2)nc2ccccc21 ZINC000019375860 348060792 /nfs/dbraw/zinc/06/07/92/348060792.db2.gz JMVAPRGFYZAKJC-SNVBAGLBSA-N 0 0 259.309 0.880 40 0 CCABRN C[C@@H]1CCC(O)=C(C(=O)C[C@@H]2CC(=O)NC2=O)C1 ZINC000027619649 348100123 /nfs/dbraw/zinc/10/01/23/348100123.db2.gz UTGHRSAEFPGUFV-IWSPIJDZSA-N 0 0 251.282 0.614 40 0 CCABRN O=c1ccc(S(=O)(=O)NCc2ccco2)c[nH]1 ZINC000036828720 348172547 /nfs/dbraw/zinc/17/25/47/348172547.db2.gz KHIVXOHIIFYINE-UHFFFAOYSA-N 0 0 254.267 0.446 40 0 CCABRN CN([C@H]1CCCN(c2ncccn2)CC1)S(C)(=O)=O ZINC000072351152 282597263 /nfs/dbraw/zinc/59/72/63/282597263.db2.gz CDASHRJSTIPGQE-NSHDSACASA-N 0 0 284.385 0.727 40 0 CCABRN Cc1cc(F)ccc1NC(=O)C(=O)NCCCO ZINC000042645973 348287482 /nfs/dbraw/zinc/28/74/82/348287482.db2.gz ABAQRKICORLLSX-UHFFFAOYSA-N 0 0 254.261 0.571 40 0 CCABRN CC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccc(F)cc1 ZINC000067897537 348789303 /nfs/dbraw/zinc/78/93/03/348789303.db2.gz FTRDIZQUVXSIAQ-KGLIPLIRSA-N 0 0 292.310 0.784 40 0 biogenic,in-vitro CCABRN COCC(=O)N[C@H]1C[C@@H](Cc2cc(CO)on2)C1(C)C ZINC000067889917 348789313 /nfs/dbraw/zinc/78/93/13/348789313.db2.gz NHJGFULCQMTNOL-SKDRFNHKSA-N 0 0 282.340 0.887 40 0 biogenic,in-vitro CCABRN CCNC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2c1ccccc1 ZINC000067897417 348789822 /nfs/dbraw/zinc/78/98/22/348789822.db2.gz OOKHXNUFEJULGZ-OLZOCXBDSA-N 0 0 289.335 0.832 40 0 biogenic,in-vitro CCABRN O=C(CO[N+](=O)[O-])c1ccc(C(=O)CO[N+](=O)[O-])cc1 ZINC000068606043 348817587 /nfs/dbraw/zinc/81/75/87/348817587.db2.gz RXMMLTJGIARBLH-UHFFFAOYSA-N 0 0 284.180 0.469 40 0 CCABRN O=C(NC1CCOCC1)[C@@H]1CCCN(c2cccnn2)C1 ZINC000072366517 348921399 /nfs/dbraw/zinc/92/13/99/348921399.db2.gz CFIMUVWKVJWCMS-GFCCVEGCSA-N 0 0 290.367 0.988 40 0 CCABRN CS(=O)(=O)NCC[C@H]1CCCN(c2ncccn2)C1 ZINC000072368961 348922419 /nfs/dbraw/zinc/92/24/19/348922419.db2.gz HUIBIRJINDLAPQ-LLVKDONJSA-N 0 0 284.385 0.632 40 0 CCABRN O=C(Cn1c(=O)oc2ccccc21)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162434 349025592 /nfs/dbraw/zinc/02/55/92/349025592.db2.gz AOEFEZZDHRNUBM-PSASIEDQSA-N 0 0 288.259 0.121 40 0 CCABRN O=C(c1cc(=O)c2ccccc2o1)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162401 349025703 /nfs/dbraw/zinc/02/57/03/349025703.db2.gz DOAVRJUMKITMEC-WPRPVWTQSA-N 0 0 285.255 0.933 40 0 CCABRN CC(=O)N1CCC([NH+]2CCC(C(=O)[O-])CC2)CC1 ZINC000091304199 180131246 /nfs/dbraw/zinc/13/12/46/180131246.db2.gz UALMQZFSSLRDAE-UHFFFAOYSA-N 0 0 254.330 0.794 40 0 CCABRN O=C(CO)N1CCC([C@@H]2C(=O)Nc3ccccc32)CC1 ZINC000107271369 186164725 /nfs/dbraw/zinc/16/47/25/186164725.db2.gz PIVRYCBSXLCRGK-AWEZNQCLSA-N 0 0 274.320 0.953 40 0 CCABRN CC(=O)OC[C@@H](C)CCn1cnc2cnc(N)nc21 ZINC000198515936 351922238 /nfs/dbraw/zinc/92/22/38/351922238.db2.gz WLIKFWINNMJBFJ-QMMMGPOBSA-N 0 0 263.301 0.998 40 0 CCABRN CCCCS[C@@H]1CS(=O)(=O)C[C@@H]1NC=O ZINC000217407123 351947920 /nfs/dbraw/zinc/94/79/20/351947920.db2.gz FQHYXCGGGGTMLQ-DTWKUNHWSA-N 0 0 251.373 0.431 40 0 CCABRN CCOC(=O)N1CCN[C@@H]1S[C@H]1CCS(=O)(=O)C1 ZINC000217357503 351946987 /nfs/dbraw/zinc/94/69/87/351946987.db2.gz CKROPFULTNULOB-IUCAKERBSA-N 0 0 294.398 0.252 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(CO)CO ZINC000218426116 351958336 /nfs/dbraw/zinc/95/83/36/351958336.db2.gz SSMZIZACGJUPQF-NWDGAFQWSA-N 0 0 288.340 0.697 40 0 CCABRN COC[C@]1(N)[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218543800 351960005 /nfs/dbraw/zinc/96/00/05/351960005.db2.gz OTUJAIPKISDJAE-SRVKXCTJSA-N 0 0 273.329 0.680 40 0 CCABRN CN(C)c1ncc(C[NH2+][C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760375 351961581 /nfs/dbraw/zinc/96/15/81/351961581.db2.gz MSQZFEJMBIPTOI-NSHDSACASA-N 0 0 290.327 0.051 40 0 CCABRN CCc1ncc(C[NH2+][C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761278 351962154 /nfs/dbraw/zinc/96/21/54/351962154.db2.gz SARVWZWFGFAWES-LLVKDONJSA-N 0 0 275.312 0.548 40 0 CCABRN O=C([O-])[C@@H]1CCC[N@H+]1C[C@@H](O)COc1ccccc1 ZINC000222054828 351981126 /nfs/dbraw/zinc/98/11/26/351981126.db2.gz LGSWAXAARQWUCZ-YPMHNXCESA-N 0 0 265.309 0.975 40 0 CCABRN O=C(Cn1ccc(=O)c2cc(F)ccc21)N1CCOCC1 ZINC000225751820 352014060 /nfs/dbraw/zinc/01/40/60/352014060.db2.gz NMXJFNZARLPXES-UHFFFAOYSA-N 0 0 290.294 0.999 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248087373 352431033 /nfs/dbraw/zinc/43/10/33/352431033.db2.gz BMVBSNBGAUFWJI-SECBINFHSA-N 0 0 267.354 0.767 40 0 CCABRN C[C@H](O)CS(=O)(=O)CC(=O)N1c2ccccc2C[C@@H]1C ZINC000331332687 354538764 /nfs/dbraw/zinc/53/87/64/354538764.db2.gz HZZHGAFVQNHZPU-QWRGUYRKSA-N 0 0 297.376 0.760 40 0 CCABRN CNC(=O)CN1CCN(C(C)=O)[C@@H](c2ccccc2)C1 ZINC000257336433 283320192 /nfs/dbraw/zinc/32/01/92/283320192.db2.gz YOJOLYOPTXZAKB-CQSZACIVSA-N 0 0 275.352 0.638 40 0 CCABRN CC(C)C(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 ZINC000575406031 359043646 /nfs/dbraw/zinc/04/36/46/359043646.db2.gz MJCYEZJFCVDLAO-NSHDSACASA-N 0 0 264.329 0.511 40 0 CCABRN COCC(=O)NC[C@@H]1CN(C(=O)C(C)C)Cc2ccnn21 ZINC000575404880 359043915 /nfs/dbraw/zinc/04/39/15/359043915.db2.gz FLCQWQDVQDEPST-GFCCVEGCSA-N 0 0 294.355 0.185 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2ccccn2)C1 ZINC000585275678 359258563 /nfs/dbraw/zinc/25/85/63/359258563.db2.gz IAZQFIPSILNILR-HNNXBMFYSA-N 0 0 291.351 0.575 40 0 CCABRN O=C(Cc1ccco1)N1Cc2ccnn2CC[C@H]1CO ZINC000585096735 359247550 /nfs/dbraw/zinc/24/75/50/359247550.db2.gz BONGPBRDXPODFG-LBPRGKRZSA-N 0 0 275.308 0.812 40 0 CCABRN CS(=O)(=O)N1CCC2(CN(C(=O)C3(F)CCC3)C2)C1 ZINC000585098994 359249413 /nfs/dbraw/zinc/24/94/13/359249413.db2.gz ZZZGCHNBORRYJE-UHFFFAOYSA-N 0 0 290.360 0.373 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccc(F)cc2F)C[C@@H]1CC(N)=O ZINC000585279623 359259502 /nfs/dbraw/zinc/25/95/02/359259502.db2.gz WGLYPHRCCSHZKI-UFBFGSQYSA-N 0 0 298.289 0.927 40 0 CCABRN COC[C@H]1c2c(cnn2C)CCN1C(=O)C1CC(O)C1 ZINC000585110965 359250018 /nfs/dbraw/zinc/25/00/18/359250018.db2.gz IKRODOAQIUFIJE-MCIGGMRASA-N 0 0 279.340 0.263 40 0 CCABRN CNC(=O)C[C@]1(COC)CN(Cc2ccncc2)CCO1 ZINC000585277809 359259635 /nfs/dbraw/zinc/25/96/35/359259635.db2.gz YBZQTLXUHJMZHL-OAHLLOKOSA-N 0 0 293.367 0.435 40 0 CCABRN Cc1cn(C)c([C@@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 ZINC000585181419 359255138 /nfs/dbraw/zinc/25/51/38/359255138.db2.gz BQFWUUCPAFWTSI-NSHDSACASA-N 0 0 287.385 0.840 40 0 CCABRN O=C(C[C@H]1CN(Cc2cncnc2)C[C@@H]1O)N1CCCC1 ZINC000585276519 359257950 /nfs/dbraw/zinc/25/79/50/359257950.db2.gz PLDBBTPUTYRMHX-KBPBESRZSA-N 0 0 290.367 0.282 40 0 CCABRN CNC(=O)C(=O)NCc1ccc(OC(C)C)cc1 ZINC000298116206 200337131 /nfs/dbraw/zinc/33/71/31/200337131.db2.gz RUMHCJTUZAQFQH-UHFFFAOYSA-N 0 0 250.298 0.836 40 0 CCABRN Cc1cc(C)nc(-c2noc(Cn3ncn(C)c3=O)n2)c1 ZINC000329739711 202473697 /nfs/dbraw/zinc/47/36/97/202473697.db2.gz UZUNKVCTEFPMRG-UHFFFAOYSA-N 0 0 286.295 0.692 40 0 CCABRN COc1cc(C)n(CCNC(=O)c2ccno2)c(=O)c1 ZINC000225613867 189759349 /nfs/dbraw/zinc/75/93/49/189759349.db2.gz DWSWIGPHJBPJSF-UHFFFAOYSA-N 0 0 277.280 0.583 40 0 CCABRN COc1cc(OC)nc(NC(=S)NC2CC2)n1 ZINC000226002560 189768735 /nfs/dbraw/zinc/76/87/35/189768735.db2.gz ZUAQFPDTLNFDDK-UHFFFAOYSA-N 0 0 254.315 0.943 40 0 CCABRN Cn1cnc(=O)n1[C@@H]1CCCN(CC(C)(C)C)C1=O ZINC000333253701 205155482 /nfs/dbraw/zinc/15/54/82/205155482.db2.gz DWQGEQGFKSAKOX-SNVBAGLBSA-N 0 0 266.345 0.791 40 0 CCABRN O=C(c1cccnn1)N1CC[C@H](O)[C@@H](n2ccnc2)CC1 ZINC000257212463 190013219 /nfs/dbraw/zinc/01/32/19/190013219.db2.gz CDMWIAKIPDEQGY-STQMWFEESA-N 0 0 287.323 0.511 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cnccn2)[C@H]1O ZINC000257215382 190013473 /nfs/dbraw/zinc/01/34/73/190013473.db2.gz CPWNAMXSBOTKON-JHJVBQTASA-N 0 0 279.340 0.867 40 0 CCABRN O=C(CN1CCOCC1)N1CC[C@H](c2cc[nH]n2)C1 ZINC000257227966 190016293 /nfs/dbraw/zinc/01/62/93/190016293.db2.gz FRUHYIKURZEZPT-NSHDSACASA-N 0 0 264.329 0.058 40 0 CCABRN Cc1c[nH]c([C@@H]2CCN(C(=O)Cn3ccnc3)C2)n1 ZINC000257226686 190015300 /nfs/dbraw/zinc/01/53/00/190015300.db2.gz FLRITLINZOOTEI-LLVKDONJSA-N 0 0 259.313 0.931 40 0 CCABRN Cc1ccnc([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1 ZINC000257253193 190020778 /nfs/dbraw/zinc/02/07/78/190020778.db2.gz JXXGDCDKAMZHQK-NSHDSACASA-N 0 0 287.323 0.732 40 0 CCABRN CN(C)C(=O)[C@@H]1CCCCN1C(=O)c1ccn(C)n1 ZINC000257237313 190017504 /nfs/dbraw/zinc/01/75/04/190017504.db2.gz HFXWPMMTOCRKLS-NSHDSACASA-N 0 0 264.329 0.503 40 0 CCABRN CCn1cc(C(=O)N2CCOC[C@@H]2c2cc[nH]n2)cn1 ZINC000257238715 190017730 /nfs/dbraw/zinc/01/77/30/190017730.db2.gz HMFRKYKDFLBGRL-GFCCVEGCSA-N 0 0 275.312 0.840 40 0 CCABRN O=C(COc1ccccc1Cl)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257245870 190019370 /nfs/dbraw/zinc/01/93/70/190019370.db2.gz IRKWDZCHTZVGEZ-GIPNMCIBSA-N 0 0 285.727 0.719 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2c(C)noc2C)CCO1 ZINC000257249360 190019698 /nfs/dbraw/zinc/01/96/98/190019698.db2.gz JHXAZAGQHKNPFV-CYBMUJFWSA-N 0 0 281.312 0.269 40 0 CCABRN O=C(c1ccnnc1)N1CCC[C@H](c2ccnc(=O)[nH]2)C1 ZINC000257249174 190019784 /nfs/dbraw/zinc/01/97/84/190019784.db2.gz JHDBPTUGUNKQIN-NSHDSACASA-N 0 0 285.307 0.992 40 0 CCABRN CCCc1nnsc1C(=O)N[C@@H]1CC[C@@H](OC)[C@@H]1O ZINC000257249486 190020394 /nfs/dbraw/zinc/02/03/94/190020394.db2.gz JIPIZZFVPVBVKD-SZEHBUNVSA-N 0 0 285.369 0.759 40 0 CCABRN COc1ncccc1C(=O)N[C@@H]1CCC[C@@H](OC)[C@@H]1O ZINC000257267313 190023547 /nfs/dbraw/zinc/02/35/47/190023547.db2.gz MGTARLPWBHQMKP-IJLUTSLNSA-N 0 0 280.324 0.748 40 0 CCABRN CO[C@H]1CN(Cc2cn(C)cn2)C[C@@]12CCCO2 ZINC000257270574 190024249 /nfs/dbraw/zinc/02/42/49/190024249.db2.gz MUUDDCWAJURLSY-STQMWFEESA-N 0 0 251.330 0.800 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2cccc(N(C)C)n2)C1 ZINC000257261750 190022276 /nfs/dbraw/zinc/02/22/76/190022276.db2.gz LIRBMQIUDAPSIZ-GFCCVEGCSA-N 0 0 299.396 0.871 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2ncccc2C)CCO1 ZINC000257261817 190022634 /nfs/dbraw/zinc/02/26/34/190022634.db2.gz LIXGVOSIHBKTLB-CQSZACIVSA-N 0 0 277.324 0.367 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)c2cncnc2C)[C@H]1O ZINC000257278509 190025550 /nfs/dbraw/zinc/02/55/50/190025550.db2.gz OCNXPEWGDKRSDN-IJLUTSLNSA-N 0 0 265.313 0.395 40 0 CCABRN O=C(CN1CCC(c2cnccn2)CC1)N1CCOCC1 ZINC000257288835 190026711 /nfs/dbraw/zinc/02/67/11/190026711.db2.gz PVXFRWODXSWNLW-UHFFFAOYSA-N 0 0 290.367 0.515 40 0 CCABRN Cc1nccc([C@@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 ZINC000257288822 190027106 /nfs/dbraw/zinc/02/71/06/190027106.db2.gz PVVYGYWBSMXNIQ-LBPRGKRZSA-N 0 0 273.296 0.722 40 0 CCABRN Cc1ncccc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257292388 190027854 /nfs/dbraw/zinc/02/78/54/190027854.db2.gz QLFUYSDRYREURS-IJLUTSLNSA-N 0 0 250.298 0.394 40 0 CCABRN CNC(=O)c1cccc(C2CCN(S(C)(=O)=O)CC2)n1 ZINC000257296098 190028738 /nfs/dbraw/zinc/02/87/38/190028738.db2.gz RBFMIMLLAIOHJZ-UHFFFAOYSA-N 0 0 297.380 0.580 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(Cc2c[nH]cn2)C1 ZINC000257316350 190033125 /nfs/dbraw/zinc/03/31/25/190033125.db2.gz VFENRTOQLIPQNS-SECBINFHSA-N 0 0 295.368 0.526 40 0 CCABRN CC1(CNC(=O)[C@H]2CCN(c3cccnn3)C2)COC1 ZINC000257329047 190035110 /nfs/dbraw/zinc/03/51/10/190035110.db2.gz XIEFVPKBHWYCON-NSHDSACASA-N 0 0 276.340 0.456 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)c2ncoc2C)[C@H]1O ZINC000257331135 190035937 /nfs/dbraw/zinc/03/59/37/190035937.db2.gz XROBCBSHJHAFPA-CKYFFXLPSA-N 0 0 268.313 0.983 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)c2ncoc2C)[C@H]1O ZINC000257337102 190036613 /nfs/dbraw/zinc/03/66/13/190036613.db2.gz YRJBTVXPURMDCE-FXPVBKGRSA-N 0 0 254.286 0.593 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)Cn2nc(C)cc2C)[C@H]1O ZINC000257339164 190036984 /nfs/dbraw/zinc/03/69/84/190036984.db2.gz ZALDCIYOEWELHL-NQBHXWOUSA-N 0 0 267.329 0.154 40 0 CCABRN CO[C@H]1CCN(C(=O)c2c[nH]cn2)C[C@@]12CCCO2 ZINC000257342331 190036994 /nfs/dbraw/zinc/03/69/94/190036994.db2.gz ZOECCFVERYCPFI-AAEUAGOBSA-N 0 0 265.313 0.820 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@@H]1c1ccnc(=O)[nH]1 ZINC000257340957 190037366 /nfs/dbraw/zinc/03/73/66/190037366.db2.gz ZIGGJIKCTFHMGX-GFCCVEGCSA-N 0 0 292.339 0.178 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H]1c1cncc(-c2cc[nH]n2)n1 ZINC000257343390 190037763 /nfs/dbraw/zinc/03/77/63/190037763.db2.gz ZSUZIOVBUUJYEK-GFCCVEGCSA-N 0 0 293.352 0.963 40 0 CCABRN O=C(Nc1nccs1)C(=S)N1CCOCC1 ZINC000000115959 169541465 /nfs/dbraw/zinc/54/14/65/169541465.db2.gz XSEWWRUEFRGTNN-UHFFFAOYSA-N 0 0 257.340 0.741 40 0 CCABRN COCCCNC(=O)c1cnc2n(c1=O)CCS2 ZINC000004089002 184531271 /nfs/dbraw/zinc/53/12/71/184531271.db2.gz JZILUOKJKHLZGA-UHFFFAOYSA-N 0 0 269.326 0.115 40 0 CCABRN COC(=O)[C@H]1C(=O)[C@H]2CC[C@@H]1N2C(=O)C(C)(C)C ZINC000071256096 291809620 /nfs/dbraw/zinc/80/96/20/291809620.db2.gz XHRRMHRDBLFOTQ-DJLDLDEBSA-N 0 0 253.298 0.764 40 0 CCABRN O=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1CC1CC1 ZINC000067897122 296341200 /nfs/dbraw/zinc/34/12/00/296341200.db2.gz NVDMAIUQDLFKAF-NEPJUHHUSA-N 0 0 276.340 0.231 40 0 biogenic,in-vitro CCABRN O=C1c2ccccc2C2=NC(=C([N+](=O)[O-])[N+](=O)[O-])N=C12 ZINC000019321727 285023468 /nfs/dbraw/zinc/02/34/68/285023468.db2.gz JENVXXIOQKPODW-UHFFFAOYSA-N 0 0 272.176 0.807 40 0 CCABRN COC(=O)C=C(C)NCCNC(C)=CC(=O)OC ZINC000101478278 533124312 /nfs/dbraw/zinc/12/43/12/533124312.db2.gz KVIZCXFFRJWUPX-XOHWUJONSA-N 0 0 256.302 0.319 40 0 CCABRN CN1CCOCC12CCN(c1nncs1)CC2 ZINC000096226206 256828284 /nfs/dbraw/zinc/82/82/84/256828284.db2.gz JJHPSYMHHCOFGM-UHFFFAOYSA-N 0 0 254.359 0.839 40 0 CCABRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCOCC1)OC2=O ZINC000000204624 388752340 /nfs/dbraw/zinc/75/23/40/388752340.db2.gz GLDCHMIAEARYRD-UONOGXRCSA-N 0 0 267.325 0.967 40 0 CCABRN O=C(Cc1cccc(F)c1)NCCN1CCOCC1 ZINC000019934976 388794663 /nfs/dbraw/zinc/79/46/63/388794663.db2.gz BAVYQOCQIULZNH-UHFFFAOYSA-N 0 0 266.316 0.817 40 0 CCABRN O=C(CC1CC(=O)NC(=O)C1)C1=C(O)CCCC1 ZINC000024983055 388811516 /nfs/dbraw/zinc/81/15/16/388811516.db2.gz UTWJPBYXJXWANT-SECBINFHSA-N 0 0 251.282 0.758 40 0 CCABRN CC1(C)OC[C@@H]([C@@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@@H]32)O1 ZINC000004521414 388759365 /nfs/dbraw/zinc/75/93/65/388759365.db2.gz JWWCLCNPTZHVLF-GENCIFFESA-N 0 0 260.286 0.375 40 0 CCABRN Cc1ccc2c(c1)[nH]c(=S)n2C=C(C(N)=O)C(N)=O ZINC000005504094 388762231 /nfs/dbraw/zinc/76/22/31/388762231.db2.gz BSQQIZZBCZIJPP-UHFFFAOYSA-N 0 0 276.321 0.819 40 0 CCABRN Cc1cc(-c2cc(N)c(=O)n([C@@H](C)C(N)=O)n2)c(C)o1 ZINC000012183712 388780150 /nfs/dbraw/zinc/78/01/50/388780150.db2.gz KBJJLHJZPFEXHI-ZETCQYMHSA-N 0 0 276.296 0.749 40 0 CCABRN COC(=O)[C@H](O)[C@@H](O)c1nc2ccccc2s1 ZINC000072207242 388959507 /nfs/dbraw/zinc/95/95/07/388959507.db2.gz AFGFTAZAWUYXOX-RKDXNWHRSA-N 0 0 253.279 0.864 40 0 CCABRN Cc1cc(N2CCO[C@@H](c3cc(CO)[nH]n3)C2)ncn1 ZINC000072385515 388961130 /nfs/dbraw/zinc/96/11/30/388961130.db2.gz BVHKFJLTOACWMX-GFCCVEGCSA-N 0 0 275.312 0.578 40 0 CCABRN CC(=O)N(C1CC1)C1CCC([NH2+]CC(=O)[O-])CC1 ZINC000079418410 388997328 /nfs/dbraw/zinc/99/73/28/388997328.db2.gz HEUWBVINJBPYAM-UHFFFAOYSA-N 0 0 254.330 0.983 40 0 CCABRN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ccc(C)nn2)O1 ZINC000096186955 389047815 /nfs/dbraw/zinc/04/78/15/389047815.db2.gz CRUQPSJNYOOUSU-UTUOFQBUSA-N 0 0 276.340 0.657 40 0 CCABRN COc1ncccc1CN1CC[C@@H]2NC(=O)CC[C@@H]21 ZINC000096186181 389047956 /nfs/dbraw/zinc/04/79/56/389047956.db2.gz XZFMEAWGXLYUGH-RYUDHWBXSA-N 0 0 261.325 0.943 40 0 CCABRN O=C(N[C@@H]1CCc2[nH]c(=O)ccc2C1)c1ccnnc1 ZINC000096189602 389049059 /nfs/dbraw/zinc/04/90/59/389049059.db2.gz VQVVZTONCIDYNX-LLVKDONJSA-N 0 0 270.292 0.452 40 0 CCABRN Cn1cccc1C(=O)N1CCc2ccc(=O)n(C)c2CC1 ZINC000096196635 389050720 /nfs/dbraw/zinc/05/07/20/389050720.db2.gz PUWQIPAJRKMCMR-UHFFFAOYSA-N 0 0 285.347 0.965 40 0 CCABRN CO[C@H]1CCN(C(=O)CNC(C)=O)[C@H]1Cc1ccncc1 ZINC000096200751 389051769 /nfs/dbraw/zinc/05/17/69/389051769.db2.gz AXOUGMMXMYKFKK-KBPBESRZSA-N 0 0 291.351 0.376 40 0 CCABRN COC[C@H]1C(=O)NCC12CCN(Cc1cc(C)on1)CC2 ZINC000096206908 389052839 /nfs/dbraw/zinc/05/28/39/389052839.db2.gz XMWBPNNFFUABGY-ZDUSSCGKSA-N 0 0 293.367 0.958 40 0 CCABRN COC[C@H]1Cn2cncc2CN(C(=O)c2ncccn2)C1 ZINC000096206637 389052917 /nfs/dbraw/zinc/05/29/17/389052917.db2.gz BFKMWQVMZVHPFP-LLVKDONJSA-N 0 0 287.323 0.592 40 0 CCABRN Cc1nc([C@H]2COCCN2S(C)(=O)=O)cs1 ZINC000096219652 389054059 /nfs/dbraw/zinc/05/40/59/389054059.db2.gz DJBCLPPQMYAQFC-SECBINFHSA-N 0 0 262.356 0.784 40 0 CCABRN CCN1CCNC(=O)C12CCN(C(=O)c1ccco1)CC2 ZINC000096230152 389055615 /nfs/dbraw/zinc/05/56/15/389055615.db2.gz KOZJNIFPLNEWPH-UHFFFAOYSA-N 0 0 291.351 0.706 40 0 CCABRN O=C(NCc1cccc(F)c1)N1CC[C@H]2NC(=O)C[C@@H]21 ZINC000096245713 389056072 /nfs/dbraw/zinc/05/60/72/389056072.db2.gz GKPCBXLQGHEAKF-NEPJUHHUSA-N 0 0 277.299 0.998 40 0 CCABRN CC(C)CN1C[C@@H]2CN(C(=O)[C@H]3CCCO3)C[C@@H]2C1=O ZINC000096245270 389056143 /nfs/dbraw/zinc/05/61/43/389056143.db2.gz PQXAGSUAHRNWCB-FRRDWIJNSA-N 0 0 280.368 0.738 40 0 CCABRN COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccccn1 ZINC000096245760 389056435 /nfs/dbraw/zinc/05/64/35/389056435.db2.gz QCOHCDULMHWLBN-CHWSQXEVSA-N 0 0 289.335 0.543 40 0 CCABRN O=C(c1ccnnc1)N1CC[C@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000096245879 389056575 /nfs/dbraw/zinc/05/65/75/389056575.db2.gz DBCYTWLOZRXQPZ-STQMWFEESA-N 0 0 286.335 0.702 40 0 CCABRN O=C(c1ccco1)N1C[C@H]2C[C@@H]1[C@@H]2C(=O)N1CCOCC1 ZINC000096252200 389056901 /nfs/dbraw/zinc/05/69/01/389056901.db2.gz KIOGZMHGGSDUJA-NQBHXWOUSA-N 0 0 290.319 0.599 40 0 CCABRN COc1nn(C)c2c1CCCN([C@H]1CCOC1)C2 ZINC000096254423 389057445 /nfs/dbraw/zinc/05/74/45/389057445.db2.gz JXVSEDJEJWVMJD-JTQLQIEISA-N 0 0 251.330 0.966 40 0 CCABRN CNC(=O)N1CC2CN(C(=O)NC)CC(C1)C2(F)F ZINC000096261722 389057725 /nfs/dbraw/zinc/05/77/25/389057725.db2.gz QJWRSBJDLPGINO-UHFFFAOYSA-N 0 0 276.287 0.164 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(C)c1 ZINC000096522026 389063850 /nfs/dbraw/zinc/06/38/50/389063850.db2.gz WKMFYSIPUSQETD-RYUDHWBXSA-N 0 0 258.339 0.824 40 0 CCABRN CS(=O)(=O)c1c(N)n(CCO)nc1-c1cccs1 ZINC000096527390 389064943 /nfs/dbraw/zinc/06/49/43/389064943.db2.gz XFHUKGJZWKPNAB-UHFFFAOYSA-N 0 0 287.366 0.590 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1([NH3+])C(=O)[O-] ZINC000242390244 389202108 /nfs/dbraw/zinc/20/21/08/389202108.db2.gz AGHDKOQXGORWCF-HOSYDEDBSA-N 0 0 269.322 0.369 40 0 CCABRN COC(=O)c1cncc([C@H]2C[C@@H](C(=O)OC)ON2C)c1 ZINC000247818803 389243481 /nfs/dbraw/zinc/24/34/81/389243481.db2.gz HFYIQESXTHEYPA-MNOVXSKESA-N 0 0 280.280 0.718 40 0 CCABRN CC(=O)N1CCCC[C@H]1c1ccnc2c(C(N)=O)cnn21 ZINC000257245128 389269211 /nfs/dbraw/zinc/26/92/11/389269211.db2.gz IODYSWFRWFMXDG-NSHDSACASA-N 0 0 287.323 0.902 40 0 CCABRN Cc1cccc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1 ZINC000257233371 389269878 /nfs/dbraw/zinc/26/98/78/389269878.db2.gz GPAAOOCZSXZGHL-JSGCOSHPSA-N 0 0 262.309 0.756 40 0 CCABRN CCC1CCC(NC(=O)C(=O)NCCOC)CC1 ZINC000408707129 389374872 /nfs/dbraw/zinc/37/48/72/389374872.db2.gz KHSSWPZXBJUKEQ-UHFFFAOYSA-N 0 0 256.346 0.834 40 0 CCABRN COCCNC(=O)C(=O)NCc1ccccc1OC(C)C ZINC000408707278 389375344 /nfs/dbraw/zinc/37/53/44/389375344.db2.gz MEVYPQITPHNKCN-UHFFFAOYSA-N 0 0 294.351 0.853 40 0 CCABRN COCCNC(=O)C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000408729338 389375871 /nfs/dbraw/zinc/37/58/71/389375871.db2.gz DQTRXBZBRMNTMX-GFCCVEGCSA-N 0 0 280.324 0.382 40 0 CCABRN O=S1(=O)CC[C@H](N(Cc2ccccc2)C[C@H](O)CO)C1 ZINC000575420168 390839649 /nfs/dbraw/zinc/83/96/49/390839649.db2.gz GPRXXTHRNDEIDZ-KBPBESRZSA-N 0 0 299.392 0.029 40 0 CCABRN O=S1(=O)CC[C@@H](N[C@@H]2Nc3ccccc3NO2)C1 ZINC000575421382 390839669 /nfs/dbraw/zinc/83/96/69/390839669.db2.gz PLLTVARLFYZLEN-LDYMZIIASA-N 0 0 269.326 0.516 40 0 CCABRN NC(=O)CN1CCO[C@H](COc2ccccc2Cl)C1 ZINC000217483921 130760683 /nfs/dbraw/zinc/76/06/83/130760683.db2.gz ZRQAYTDIHGDDCI-JTQLQIEISA-N 0 0 284.743 0.905 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(C3CCCCC3)[C@H]2C1 ZINC000003072017 296493159 /nfs/dbraw/zinc/49/31/59/296493159.db2.gz MYLHZKWKSNUCKI-UWVGGRQHSA-N 0 0 274.411 0.675 40 0 CCABRN COC(OC)[C@@]1(c2ccccc2)NC(=O)N(C)C1=O ZINC000002044117 292081407 /nfs/dbraw/zinc/08/14/07/292081407.db2.gz YMNFYVDTRWZYAY-ZDUSSCGKSA-N 0 0 264.281 0.682 40 0 CCABRN CCOCC(=O)N1CCOC[C@H]1c1n[nH]cc1C ZINC000257337364 286023113 /nfs/dbraw/zinc/02/31/13/286023113.db2.gz YSMRCPFYLQUBAU-JTQLQIEISA-N 0 0 253.302 0.655 40 0 CCABRN CCOC[C@@]1(C(N)=S)C[C@H]1S(=O)(=O)CC ZINC000217972804 286153468 /nfs/dbraw/zinc/15/34/68/286153468.db2.gz HJTWZFHWVCPBOC-APPZFPTMSA-N 0 0 251.373 0.502 40 0 CCABRN CS(=O)(=O)N1CCC2(CC1)c1ccccc1NC2=O ZINC000096052487 286605254 /nfs/dbraw/zinc/60/52/54/286605254.db2.gz VBLUNWMCPWJXFE-UHFFFAOYSA-N 0 0 280.349 0.932 40 0 CCABRN CCSC(C[C@H](O)[C@H](O)[C@H](O)CO)SCC ZINC000004758364 170012599 /nfs/dbraw/zinc/01/25/99/170012599.db2.gz VDHMMJYSSOXQQM-XKSSXDPKSA-N 0 0 270.416 0.284 40 0 CCABRN O=C(CSc1nnnn1C1CCCC1)N1CCOCC1 ZINC000004968023 170046472 /nfs/dbraw/zinc/04/64/72/170046472.db2.gz WXCQVJCJXKWIBC-UHFFFAOYSA-N 0 0 297.384 0.739 40 0 CCABRN O=C(NCCNC(=O)c1cnccn1)c1cccs1 ZINC000004985333 170048956 /nfs/dbraw/zinc/04/89/56/170048956.db2.gz AIGNEPBIOSJCMY-UHFFFAOYSA-N 0 0 276.321 0.698 40 0 CCABRN CCSc1nc(N(C)C)nc(N2CCOCC2)n1 ZINC000005016849 170056149 /nfs/dbraw/zinc/05/61/49/170056149.db2.gz OODGYSLXKKZFOZ-UHFFFAOYSA-N 0 0 269.374 0.886 40 0 CCABRN CC[C@@H]([NH2+]C[C@H](O)COc1ccccc1)C(=O)[O-] ZINC000005468446 170102360 /nfs/dbraw/zinc/10/23/60/170102360.db2.gz QATZNIIBFLMNFE-CMPLNLGQSA-N 0 0 253.298 0.879 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)NN(C)C)cc1 ZINC000005613354 170119839 /nfs/dbraw/zinc/11/98/39/170119839.db2.gz HUKDEUZZZBXGNC-UHFFFAOYSA-N 0 0 257.315 0.400 40 0 CCABRN NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cnc2ccccc2c1 ZINC000005767427 170138712 /nfs/dbraw/zinc/13/87/12/170138712.db2.gz SMEWQUBQICFZMJ-WCQYABFASA-N 0 0 285.303 0.296 40 0 CCABRN CNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC ZINC000006426388 170200624 /nfs/dbraw/zinc/20/06/24/170200624.db2.gz CHTJDWCYJGSYIY-UHFFFAOYSA-N 0 0 286.353 0.370 40 0 CCABRN CCOc1ccc(CNn2nnnc2N)cc1OCC ZINC000007541746 170290178 /nfs/dbraw/zinc/29/01/78/170290178.db2.gz RNOLOVXOSHKSDT-UHFFFAOYSA-N 0 0 278.316 0.796 40 0 CCABRN COc1cc(C=O)ccc1OC(=O)C[C@@H]1NC(=O)NC1=O ZINC000008470926 170337153 /nfs/dbraw/zinc/33/71/53/170337153.db2.gz SDTHSEGLDNDNGY-QMMMGPOBSA-N 0 0 292.247 0.011 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)OCC(F)(F)F ZINC000012143257 170470904 /nfs/dbraw/zinc/47/09/04/170470904.db2.gz QHYXJJDWWCJTOE-UHFFFAOYSA-N 0 0 275.186 0.602 40 0 CCABRN CC1(C)O[C@@H]2[C@H](CO)OC(C)(C)O[C@H]2[C@H](CO)O1 ZINC000014586402 170638558 /nfs/dbraw/zinc/63/85/58/170638558.db2.gz UJZDNJFLAFORCI-AATLWQCWSA-N 0 0 262.302 0.011 40 0 CCABRN C[C@@H](C(=O)N1CCn2cnnc2C1)n1nnc2ccccc21 ZINC000019079534 170752212 /nfs/dbraw/zinc/75/22/12/170752212.db2.gz GMFVIGRTPYPWML-JTQLQIEISA-N 0 0 297.322 0.626 40 0 CCABRN COc1ccccc1OCC1N=NC(=S)N1N ZINC000020447644 171206817 /nfs/dbraw/zinc/20/68/17/171206817.db2.gz DKNHKDMWCHRFBN-UHFFFAOYSA-N 0 0 252.299 0.868 40 0 CCABRN NNc1nnc(SCC(=O)c2ccccc2)n1N ZINC000020509034 171230124 /nfs/dbraw/zinc/23/01/24/171230124.db2.gz FRWKMHSZKDFYEP-UHFFFAOYSA-N 0 0 264.314 0.253 40 0 CCABRN Cc1cccc(C)c1NC1=CC(=O)N(CCO)C1=O ZINC000021945299 171338416 /nfs/dbraw/zinc/33/84/16/171338416.db2.gz BUGJLFPLRIFGLZ-UHFFFAOYSA-N 0 0 260.293 0.960 40 0 CCABRN Cc1nc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)co1 ZINC000022538266 171390726 /nfs/dbraw/zinc/39/07/26/171390726.db2.gz GSCDUFIMVZRKSQ-UHFFFAOYSA-N 0 0 281.293 0.883 40 0 CCABRN CC[C@H](C)Nc1nc(NC)nc(SCC(N)=O)n1 ZINC000026962420 171504104 /nfs/dbraw/zinc/50/41/04/171504104.db2.gz LJRYKYSQBLFZPU-LURJTMIESA-N 0 0 270.362 0.701 40 0 CCABRN COC(=O)/C=C1/SN(C(=O)OC)N=C1C(=O)OC ZINC000035193427 172044624 /nfs/dbraw/zinc/04/46/24/172044624.db2.gz WQKXESSMCHIFLD-SNAWJCMRSA-N 0 0 274.254 0.303 40 0 CCABRN COc1cc(S(=O)(=O)NC(C)C)ccc1-n1cnnn1 ZINC000035288712 172105784 /nfs/dbraw/zinc/10/57/84/172105784.db2.gz IEDBQEWBZXZYOP-UHFFFAOYSA-N 0 0 297.340 0.358 40 0 CCABRN COC(=O)c1cnc2nc(-c3cccnc3)nn2c1N ZINC000038701082 174152786 /nfs/dbraw/zinc/15/27/86/174152786.db2.gz YYXSTESYYHKBIN-UHFFFAOYSA-N 0 0 270.252 0.555 40 0 CCABRN Cc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000040168833 174199478 /nfs/dbraw/zinc/19/94/78/174199478.db2.gz KBJFNGBJRJDVJK-WDEREUQCSA-N 0 0 266.322 0.690 40 0 CCABRN Cc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000040168937 174199543 /nfs/dbraw/zinc/19/95/43/174199543.db2.gz LLVHDJUZYZEJJB-WDEREUQCSA-N 0 0 266.322 0.690 40 0 CCABRN COC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1 ZINC000040174391 174200181 /nfs/dbraw/zinc/20/01/81/174200181.db2.gz MSKDVLQQOOZSQD-UHFFFAOYSA-N 0 0 297.278 0.365 40 0 CCABRN NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c21 ZINC000040399257 174253087 /nfs/dbraw/zinc/25/30/87/174253087.db2.gz BIMJAGVVLIDJOD-QMMMGPOBSA-N 0 0 299.290 0.425 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1cc(F)ccc1C ZINC000042646101 174832312 /nfs/dbraw/zinc/83/23/12/174832312.db2.gz BLXRGSHHVHTDQQ-SNVBAGLBSA-N 0 0 268.288 0.960 40 0 CCABRN CN(C)S(=O)(=O)OCCN1C(=O)c2ccccc2C1=O ZINC000045929482 175387347 /nfs/dbraw/zinc/38/73/47/175387347.db2.gz SRYCJUQINBKKKN-UHFFFAOYSA-N 0 0 298.320 0.106 40 0 CCABRN NC(=O)c1ccc(N2C[C@H](C(N)=O)CC2=O)c(Cl)c1 ZINC000045953360 175388810 /nfs/dbraw/zinc/38/88/10/175388810.db2.gz BNLBTHXIJCFWDQ-SSDOTTSWSA-N 0 0 281.699 0.277 40 0 CCABRN COc1ccc([C@@H]([NH3+])[C@@](C)(C(N)=O)C(=O)[O-])cc1OC ZINC000071613722 176233228 /nfs/dbraw/zinc/23/32/28/176233228.db2.gz HCQZADCBLHCTML-MFKMUULPSA-N 0 0 282.296 0.280 40 0 CCABRN NC(=O)CN1CCC[C@@H](c2cncc(-n3ccnc3)n2)C1 ZINC000072355644 176375014 /nfs/dbraw/zinc/37/50/14/176375014.db2.gz YMTKUIWBICRZRK-LLVKDONJSA-N 0 0 286.339 0.327 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CC[C@H](c2cc[nH]n2)C1 ZINC000072357408 176376389 /nfs/dbraw/zinc/37/63/89/176376389.db2.gz IDJJTRIGVQBSNZ-QMMMGPOBSA-N 0 0 267.314 0.311 40 0 CCABRN CS(=O)(=O)N1CCC[C@H](Cn2cc(N)cn2)C1 ZINC000072361059 176376758 /nfs/dbraw/zinc/37/67/58/176376758.db2.gz HLSHEGJEEZROBW-SECBINFHSA-N 0 0 258.347 0.137 40 0 CCABRN Cc1cccc(CN2CCCN(S(C)(=O)=O)CC2)n1 ZINC000072368710 176383777 /nfs/dbraw/zinc/38/37/77/176383777.db2.gz RROQRAMDDROVSH-UHFFFAOYSA-N 0 0 283.397 0.857 40 0 CCABRN Cc1ccc(C(=O)N2CCn3c(nnc3C3CC3)C2)c(=O)[nH]1 ZINC000072373617 176384721 /nfs/dbraw/zinc/38/47/21/176384721.db2.gz QQPQBGPCZCPXOE-UHFFFAOYSA-N 0 0 299.334 0.808 40 0 CCABRN Cc1noc(C)c1C(=O)N1CCn2c(CO)nnc2C1 ZINC000072373657 176385015 /nfs/dbraw/zinc/38/50/15/176385015.db2.gz UAJNQPSXAGCLFM-UHFFFAOYSA-N 0 0 277.284 0.031 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)Cc2c(C)noc2C)CCO1 ZINC000072378262 176386060 /nfs/dbraw/zinc/38/60/60/176386060.db2.gz WUVPCJQTKRWZNZ-AWEZNQCLSA-N 0 0 295.339 0.197 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)Cc2ccsc2)CCO1 ZINC000072379674 176386579 /nfs/dbraw/zinc/38/65/79/176386579.db2.gz FOGVHWORYPRTGP-ZDUSSCGKSA-N 0 0 282.365 0.654 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(OC)cc2)CCO1 ZINC000072379452 176386773 /nfs/dbraw/zinc/38/67/73/176386773.db2.gz MQPXWJCTRGFXHN-OAHLLOKOSA-N 0 0 292.335 0.672 40 0 CCABRN Cn1nc([C@H]2CCCN(S(C)(=O)=O)C2)c2nccnc21 ZINC000072380832 176387116 /nfs/dbraw/zinc/38/71/16/176387116.db2.gz GVBXJPSZLPGXFI-VIFPVBQESA-N 0 0 295.368 0.502 40 0 CCABRN CC(=O)N1CCC[C@H](Cc2ccc(C(=O)N(C)C)nn2)C1 ZINC000072381103 176387797 /nfs/dbraw/zinc/38/77/97/176387797.db2.gz YTKJGSCNYAABFT-GFCCVEGCSA-N 0 0 290.367 0.979 40 0 CCABRN NC(=O)CN1CCC[C@H]1c1cncc(Nc2ncccn2)n1 ZINC000072383070 176388199 /nfs/dbraw/zinc/38/81/99/176388199.db2.gz LIIYJDKTHANGFY-NSHDSACASA-N 0 0 299.338 0.632 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2ccncn2)C1 ZINC000072383274 176389016 /nfs/dbraw/zinc/38/90/16/176389016.db2.gz DHCFPWQSOLOZJQ-JTQLQIEISA-N 0 0 257.315 0.200 40 0 CCABRN CC(=O)NCC(=O)N1CCCC[C@@H]1c1n[nH]cc1C ZINC000072385763 176390441 /nfs/dbraw/zinc/39/04/41/176390441.db2.gz KWEUPZUNHCSCRY-LLVKDONJSA-N 0 0 264.329 0.908 40 0 CCABRN C[C@H](CNC(=O)CN1C[C@@H](C)O[C@H](C)C1)n1cncn1 ZINC000072398037 176396033 /nfs/dbraw/zinc/39/60/33/176396033.db2.gz PSDPGBXDKBJBDA-IJLUTSLNSA-N 0 0 281.360 0.065 40 0 CCABRN Cc1cc(=O)oc2cc(NC(=O)[C@H]([NH3+])CC(=O)[O-])ccc12 ZINC000098092193 544555949 /nfs/dbraw/zinc/55/59/49/544555949.db2.gz AAGPGZSFBVEQMU-SNVBAGLBSA-N 0 0 290.275 0.842 40 0 CCABRN CC1(C)CC(=O)C2=C(N3CCOCC3)NN[C@H]2C1 ZINC000228920263 260316574 /nfs/dbraw/zinc/31/65/74/260316574.db2.gz CKBIWIQGUBFYBD-GXSJLCMTSA-N 0 0 251.330 0.609 40 0 CCABRN C/C=C1\C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43 ZINC000008649680 275732299 /nfs/dbraw/zinc/73/22/99/275732299.db2.gz VFXXNAVZODKBIW-HTZFUCMQSA-N 0 0 290.271 0.843 40 0 CCABRN CC(=O)OC[C@H]1CN2C[C@]1(c1ccccc1)C(=O)NC2=O ZINC000001563809 277093444 /nfs/dbraw/zinc/09/34/44/277093444.db2.gz MDPLXPKSWGWVRB-IUODEOHRSA-N 0 0 288.303 0.669 40 0 CCABRN COCC(=O)NC[C@H]1CN(C2CCCC2)Cc2cncn21 ZINC000247808224 277195980 /nfs/dbraw/zinc/19/59/80/277195980.db2.gz BCBIDKVSFFSCQU-AWEZNQCLSA-N 0 0 292.383 0.945 40 0 CCABRN COc1cc2nc3n(c(=O)c2cc1OC)CCN(C)CC3 ZINC000072398116 277396219 /nfs/dbraw/zinc/39/62/19/277396219.db2.gz VYQQGFUAYDZPML-UHFFFAOYSA-N 0 0 289.335 0.902 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN(C(=O)c2ccnnc2)C1 ZINC000096086770 277581227 /nfs/dbraw/zinc/58/12/27/277581227.db2.gz RVLXYVGVZHHPER-LLVKDONJSA-N 0 0 287.323 0.592 40 0 CCABRN O=C1C[C@H]2[C@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000005411826 280275047 /nfs/dbraw/zinc/27/50/47/280275047.db2.gz SKOGYCZZFPFRIW-NMKXLXIOSA-N 0 0 295.298 0.672 40 0 CCABRN CC1(C)OC[C@@H]([C@H]2O[C@@H](O)[C@H]3OC(C)(C)O[C@H]23)O1 ZINC000004521412 281415593 /nfs/dbraw/zinc/41/55/93/281415593.db2.gz JWWCLCNPTZHVLF-LOLPMWEVSA-N 0 0 260.286 0.375 40 0 CCABRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CO1)C(=O)C2 ZINC000021297259 281452373 /nfs/dbraw/zinc/45/23/73/281452373.db2.gz RKJOKGHHDGMFPD-LYFNNULSSA-N 0 0 259.327 0.916 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(c2ncccn2)CCO1 ZINC000072355845 289014278 /nfs/dbraw/zinc/01/42/78/289014278.db2.gz PMDCLAZTTXYCIX-GFCCVEGCSA-N 0 0 250.302 0.160 40 0 CCABRN C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(N)=O ZINC000022051134 290164844 /nfs/dbraw/zinc/16/48/44/290164844.db2.gz PYZXYZOBPGPOFQ-WPRPVWTQSA-N 0 0 252.270 0.148 40 0 CCABRN COC[C@@H]1O[C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC ZINC000004692193 292939342 /nfs/dbraw/zinc/93/93/42/292939342.db2.gz ZYGZAHUNAGVTEC-HPENLJRUSA-N 0 0 250.291 0.049 40 0 CCABRN Cc1nccc([C@@H]2C[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O2)n1 ZINC000096046376 293637464 /nfs/dbraw/zinc/63/74/64/293637464.db2.gz HEQZAFUHBNDSOM-WCFLWFBJSA-N 0 0 297.380 0.897 40 0 CCABRN CO[C@H]1CN(C(=O)c2cncnc2C)C[C@@]12CCCO2 ZINC000257269064 294574945 /nfs/dbraw/zinc/57/49/45/294574945.db2.gz MOKOLRZVLNORQV-JSGCOSHPSA-N 0 0 277.324 0.805 40 0 CCABRN O=C(CC1(O)CCCCC1)N1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257211145 295462210 /nfs/dbraw/zinc/46/22/10/295462210.db2.gz BXRCNBZURCQMNF-NWDGAFQWSA-N 0 0 296.367 0.188 40 0 CCABRN CS(=O)(=O)N1CCC[C@]12CCCN(c1ncccn1)C2 ZINC000096215122 295521877 /nfs/dbraw/zinc/52/18/77/295521877.db2.gz QBLQUKBOELLEAC-ZDUSSCGKSA-N 0 0 296.396 0.871 40 0 CCABRN CS(=O)(=O)N1CC[C@]2(C1)c1ccccc1NC2=O ZINC000065248775 295523841 /nfs/dbraw/zinc/52/38/41/295523841.db2.gz WSOZJSQBEMTXJR-LBPRGKRZSA-N 0 0 266.322 0.542 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218595226 295550248 /nfs/dbraw/zinc/55/02/48/295550248.db2.gz PHVWBXUKFDLYLZ-KKZNHRDASA-N 0 0 273.285 0.118 40 0 CCABRN O=C1N2CCCN1CCN1CCCN(CC2)C1=O ZINC000039171709 304655171 /nfs/dbraw/zinc/65/51/71/304655171.db2.gz UEUJEMQREZTGIT-UHFFFAOYSA-N 0 0 252.318 0.255 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2cncnc2)n1 ZINC000257328435 301025496 /nfs/dbraw/zinc/02/54/96/301025496.db2.gz XFQAQLDMKFFAJN-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000217989027 301700122 /nfs/dbraw/zinc/70/01/22/301700122.db2.gz QSMLVMYYADFLRJ-CMPLNLGQSA-N 0 0 269.322 0.571 40 0 CCABRN Cc1ccccc1N1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000217412792 302103985 /nfs/dbraw/zinc/10/39/85/302103985.db2.gz CDZUEGZSSWYEKI-ONGXEEELSA-N 0 0 266.322 0.690 40 0 CCABRN O=C(NCCc1cn[nH]c1)N1CCOC[C@H]1[C@@H]1CCCO1 ZINC000332849508 327664007 /nfs/dbraw/zinc/66/40/07/327664007.db2.gz JXHNEHBQFRCSIN-STQMWFEESA-N 0 0 294.355 0.542 40 0 CCABRN COc1ccc(NC(=O)[C@]23C[C@H]2CN(C)S3(=O)=O)cc1 ZINC000260840315 328073637 /nfs/dbraw/zinc/07/36/37/328073637.db2.gz UNIRAFYQAFEOTD-ZANVPECISA-N 0 0 296.348 0.668 40 0 CCABRN CN([C@H](C(=O)NC1CC1)c1ccccc1)S(C)(=O)=O ZINC000260841327 328073731 /nfs/dbraw/zinc/07/37/31/328073731.db2.gz NUGFQXYQZSUBSK-LBPRGKRZSA-N 0 0 282.365 0.898 40 0 CCABRN CCOC(=O)C[C@]1(c2ccccc2)NC(=O)NC1=O ZINC000005716991 326816911 /nfs/dbraw/zinc/81/69/11/326816911.db2.gz MOOYUXURIHQXOJ-CYBMUJFWSA-N 0 0 262.265 0.675 40 0 CCABRN Cc1ccc(N2CCN(C(C)C)[C@@H](C(N)=O)C2)nn1 ZINC000247935242 334291785 /nfs/dbraw/zinc/29/17/85/334291785.db2.gz RXEWIJCEEGQQNH-LLVKDONJSA-N 0 0 263.345 0.169 40 0 CCABRN COc1cc2c(cc1OC)n(CCC(N)=O)ccc2=O ZINC000064873628 523054362 /nfs/dbraw/zinc/05/43/62/523054362.db2.gz QPEUYYXXKCGJMO-UHFFFAOYSA-N 0 0 276.292 0.894 40 0 CCABRN Cc1cccc(OC[C@H](O)CN2CCN(CCO)CC2)c1 ZINC000022030832 524762863 /nfs/dbraw/zinc/76/28/63/524762863.db2.gz PWVHWUXFIOORMZ-OAHLLOKOSA-N 0 0 294.395 0.345 40 0 CCABRN C[C@H](CCS(C)(=O)=O)Nc1ccnc(N(C)C)n1 ZINC000675551363 545328280 /nfs/dbraw/zinc/32/82/80/545328280.db2.gz VGDSRSLXQPNHIZ-SECBINFHSA-N 0 0 272.374 0.778 40 0 CCABRN C[C@@H]1CCC[C@H](N2CN=C(NS(C)(=O)=O)NC2)[C@H]1C ZINC000253571479 567072093 /nfs/dbraw/zinc/07/20/93/567072093.db2.gz OZPLGMFKXGJMJB-VWYCJHECSA-N 0 0 288.417 0.537 40 0 CCABRN COCCNC(=O)c1c(N)cnn1C1CCCC1 ZINC000685936351 567104046 /nfs/dbraw/zinc/10/40/46/567104046.db2.gz SCZVVISEERLDMD-UHFFFAOYSA-N 0 0 252.318 0.957 40 0 CCABRN CCCn1ncc(N)c1C(=O)NCCCN1CCOCC1 ZINC000685936409 567104300 /nfs/dbraw/zinc/10/43/00/567104300.db2.gz WBTHQKJSGQULNF-UHFFFAOYSA-N 0 0 295.387 0.327 40 0 CCABRN COc1ccccc1N1CCN(C(=O)CCC(N)=O)CC1 ZINC000006954957 631628858 /nfs/dbraw/zinc/62/88/58/631628858.db2.gz VEVOBIMHSSUFDP-UHFFFAOYSA-N 0 0 291.351 0.609 40 0 CCABRN CN(C)C1(Cc2cc(CN3CCOCC3)on2)COC1 ZINC000067898387 638219893 /nfs/dbraw/zinc/21/98/93/638219893.db2.gz GMCAHKNSSLPEIY-UHFFFAOYSA-N 0 0 281.356 0.380 40 0 biogenic,in-vitro CCABRN C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCCCO ZINC000170387395 230395164 /nfs/dbraw/zinc/39/51/64/230395164.db2.gz BIXCLZPLOHRXBP-NEPJUHHUSA-N 0 0 270.373 0.960 40 0 CCABRN COCC(=O)N1CC2(C1)CCN(C(=O)c1cccnc1)C2 ZINC000096046474 185072077 /nfs/dbraw/zinc/07/20/77/185072077.db2.gz NJVLABWQZYCTKU-UHFFFAOYSA-N 0 0 289.335 0.403 40 0 CCABRN COCC(=O)N1C[C@@H](c2nc(C)no2)C[C@H]2OCC[C@H]21 ZINC000096057639 185077560 /nfs/dbraw/zinc/07/75/60/185077560.db2.gz CDPFGPUOAKGTIV-HBNTYKKESA-N 0 0 281.312 0.498 40 0 CCABRN COc1ncnc2c1CCN(C(=O)N(C)C)CC2 ZINC000096058752 185079319 /nfs/dbraw/zinc/07/93/19/185079319.db2.gz IRDYTQISCJDDCM-UHFFFAOYSA-N 0 0 250.302 0.567 40 0 CCABRN COC[C@H]1CN(C(=O)c2ccncc2)Cc2nnn(C)c21 ZINC000096060624 185080016 /nfs/dbraw/zinc/08/00/16/185080016.db2.gz ZYZYCMOBRXNNJP-LLVKDONJSA-N 0 0 287.323 0.596 40 0 CCABRN COc1cc(NC[C@@H]2Cn3nnc(C)c3CO2)ncn1 ZINC000096069267 185085737 /nfs/dbraw/zinc/08/57/37/185085737.db2.gz POXIRXLXMDKUFV-SECBINFHSA-N 0 0 276.300 0.396 40 0 CCABRN CCn1c(=O)ccc2c1CC[C@@H](NC(=O)c1ccnnc1)C2 ZINC000096092495 185094515 /nfs/dbraw/zinc/09/45/15/185094515.db2.gz CSOOVLYMTJTDMW-CYBMUJFWSA-N 0 0 298.346 0.946 40 0 CCABRN O=C1C[C@H]2[C@H](CCN2S(=O)(=O)Cc2ccccc2)N1 ZINC000096090686 185095458 /nfs/dbraw/zinc/09/54/58/185095458.db2.gz COBQPTUZQUVLEJ-RYUDHWBXSA-N 0 0 280.349 0.479 40 0 CCABRN CC(C)NC(=O)[C@]12COC[C@H]1CN(c1ncccn1)C2 ZINC000096110021 185099555 /nfs/dbraw/zinc/09/95/55/185099555.db2.gz LDMNOVHHLAWLEF-BXUZGUMPSA-N 0 0 276.340 0.454 40 0 CCABRN O=S(=O)(NC[C@@H]1CO1)c1cccc2cccnc21 ZINC000095096972 349589841 /nfs/dbraw/zinc/58/98/41/349589841.db2.gz NEPCYBOKTHSNBL-SNVBAGLBSA-N 0 0 264.306 0.912 40 0 CCABRN CC(C)C(=O)N1C[C@@H]2[C@H](C1)OCCN2c1cnccn1 ZINC000096248901 349619100 /nfs/dbraw/zinc/61/91/00/349619100.db2.gz LQWROSWFUDQZGL-NEPJUHHUSA-N 0 0 276.340 0.549 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000110915141 349764524 /nfs/dbraw/zinc/76/45/24/349764524.db2.gz FBRBZYFZIPKRBL-ZJUUUORDSA-N 0 0 270.329 0.758 40 0 CCABRN CCOC(=O)C(=O)c1c(C)onc1C(=O)OCC ZINC000117739306 349888758 /nfs/dbraw/zinc/88/87/58/349888758.db2.gz WLVRERDAOZUYKQ-UHFFFAOYSA-N 0 0 255.226 0.906 40 0 CCABRN CC(=O)Nc1nnc([C@H](O)[C@@H](O)c2ccc(N)cc2)s1 ZINC000085399081 179051188 /nfs/dbraw/zinc/05/11/88/179051188.db2.gz FIXNXBLTNZDBDY-VHSXEESVSA-N 0 0 294.336 0.846 40 0 CCABRN COCCNC(=O)N1CCN(C[C@H](O)c2ccco2)CC1 ZINC000085466873 179072458 /nfs/dbraw/zinc/07/24/58/179072458.db2.gz LWIKMFMBKRNACQ-LBPRGKRZSA-N 0 0 297.355 0.287 40 0 CCABRN Cn1c(=O)n2n(c1=O)C1[C@@H]3[C@@H]4C2[C@H]2C4C3(c3ccccc3)[C@@H]12 ZINC000045070666 282564567 /nfs/dbraw/zinc/56/45/67/282564567.db2.gz JHJJFIMWKFHTAP-SNUPKFILSA-N 0 0 293.326 0.518 40 0 CCABRN CCOc1ccc(NN2C(=O)NC(=O)C2N)cc1 ZINC000000033922 347936554 /nfs/dbraw/zinc/93/65/54/347936554.db2.gz SGTPSQLYPZHVSD-UHFFFAOYSA-N 0 0 250.258 0.738 40 0 CCABRN Cc1ccc(-n2nnnc2S(C)(=O)=O)c(C)c1 ZINC000000112891 347938798 /nfs/dbraw/zinc/93/87/98/347938798.db2.gz LNLFGYHNVSWYRS-UHFFFAOYSA-N 0 0 252.299 0.683 40 0 CCABRN CCOC(=O)C[C@@](O)(C(=O)OCC)[C@@H](F)C(=O)OCC ZINC000001571291 347957013 /nfs/dbraw/zinc/95/70/13/347957013.db2.gz XHQPWWIYSTXAPH-CABZTGNLSA-N 0 0 294.275 0.135 40 0 CCABRN O=C(Nc1c[nH]c(=O)[nH]c1=O)OCc1ccccc1 ZINC000001575634 347957143 /nfs/dbraw/zinc/95/71/43/347957143.db2.gz ARHNFHCCNUXJIK-UHFFFAOYSA-N 0 0 261.237 0.812 40 0 CCABRN COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)C(C)C ZINC000001588095 347957672 /nfs/dbraw/zinc/95/76/72/347957672.db2.gz WAEWENKNDLRDHU-UHFFFAOYSA-N 0 0 281.268 0.471 40 0 CCABRN Cc1ccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000002423061 347966842 /nfs/dbraw/zinc/96/68/42/347966842.db2.gz XWSRGYUERJREBU-SNVBAGLBSA-N 0 0 287.362 0.584 40 0 CCABRN COC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C1 ZINC000002579368 347969767 /nfs/dbraw/zinc/96/97/67/347969767.db2.gz SSATZBUCOTXXGA-YIZRAAEISA-N 0 0 259.302 0.824 40 0 CCABRN Cc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)o1 ZINC000000417249 347947615 /nfs/dbraw/zinc/94/76/15/347947615.db2.gz GXLPQYIXWBFPES-UHFFFAOYSA-N 0 0 277.284 0.100 40 0 CCABRN CC1(C)OC[C@H]([C@H](O)[C@@H](O)[C@@H]2COC(C)(C)O2)O1 ZINC000013408952 348026675 /nfs/dbraw/zinc/02/66/75/348026675.db2.gz ODYBCPSCYHAGHA-JXUBOQSCSA-N 0 0 262.302 0.011 40 0 CCABRN Cc1nn(CC(=O)NCc2nccn2C)c(C)c1C ZINC000019556664 348064436 /nfs/dbraw/zinc/06/44/36/348064436.db2.gz LNPIRLGUEVNDPZ-UHFFFAOYSA-N 0 0 261.329 0.858 40 0 CCABRN Cc1cc(C)n([C@H](C)CNC(=O)c2cccn3nnnc23)n1 ZINC000019573243 348066083 /nfs/dbraw/zinc/06/60/83/348066083.db2.gz GCPUEIIUIIYKGH-LLVKDONJSA-N 0 0 299.338 0.929 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2cccnc2N(C)C)CCO1 ZINC000019747334 348069356 /nfs/dbraw/zinc/06/93/56/348069356.db2.gz QUKXBINQMJHTAQ-LBPRGKRZSA-N 0 0 278.356 0.094 40 0 CCABRN O=C([O-])c1ccc(C[NH2+]CCCN2CCOCC2)o1 ZINC000019797655 348070106 /nfs/dbraw/zinc/07/01/06/348070106.db2.gz ZHLBOZAAGAFELO-UHFFFAOYSA-N 0 0 268.313 0.790 40 0 CCABRN CS(=O)(=O)N1C[C@H](C(=O)NC2CC2)Oc2ccccc21 ZINC000020107763 348076442 /nfs/dbraw/zinc/07/64/42/348076442.db2.gz HNTRDPYHMIZOGA-GFCCVEGCSA-N 0 0 296.348 0.492 40 0 CCABRN COC(=O)Cc1sc(NC(C)=O)nc1C(=O)OC ZINC000016321585 348045069 /nfs/dbraw/zinc/04/50/69/348045069.db2.gz FUHHJKUYQKQCQJ-UHFFFAOYSA-N 0 0 272.282 0.604 40 0 CCABRN Cc1nc2n(n1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2 ZINC000017009463 348051785 /nfs/dbraw/zinc/05/17/85/348051785.db2.gz ATUNZGIOQBHYEN-LLVKDONJSA-N 0 0 285.307 0.786 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1S(=O)(=O)CC ZINC000017023550 348052829 /nfs/dbraw/zinc/05/28/29/348052829.db2.gz UHNHANNQNZRUJU-JXUBOQSCSA-N 0 0 282.383 0.154 40 0 CCABRN Cn1ccnc1CNC(=O)Cn1c2ccccc2n(C)c1=O ZINC000019291512 348058841 /nfs/dbraw/zinc/05/88/41/348058841.db2.gz ZEVMWYDEBAUDHS-UHFFFAOYSA-N 0 0 299.334 0.390 40 0 CCABRN O=C(NCc1cc(=O)[nH]c(N2CCCC2)n1)C1CC1 ZINC000019291974 348059089 /nfs/dbraw/zinc/05/90/89/348059089.db2.gz CUYUCBRHTLQRJF-UHFFFAOYSA-N 0 0 262.313 0.396 40 0 CCABRN O=C(NCCc1nnc(-c2ccncc2)[nH]1)c1cnccn1 ZINC000019405807 348060705 /nfs/dbraw/zinc/06/07/05/348060705.db2.gz HMRAOEYEIQNWLT-UHFFFAOYSA-N 0 0 295.306 0.629 40 0 CCABRN CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@@]12O ZINC000031161455 348123197 /nfs/dbraw/zinc/12/31/97/348123197.db2.gz BWUOMAQMSRDZPZ-ILYYPIBPSA-N 0 0 282.336 0.379 40 0 biogenic,in-vitro CCABRN Cn1c(=O)[nH]c(=O)c2c1CN(Cc1ccccc1)CO2 ZINC000031669956 348127167 /nfs/dbraw/zinc/12/71/67/348127167.db2.gz ZQZIGZNGQHBUIN-UHFFFAOYSA-N 0 0 273.292 0.426 40 0 CCABRN CCOC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000035053092 348154496 /nfs/dbraw/zinc/15/44/96/348154496.db2.gz LJEHSBLFHWWTIE-SKWLPYGWSA-N 0 0 263.293 0.747 40 0 CCABRN O=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](O)C1 ZINC000035106578 348156633 /nfs/dbraw/zinc/15/66/33/348156633.db2.gz XWAYGGBYURUVNR-ZWNOBZJWSA-N 0 0 263.293 0.810 40 0 CCABRN COC(=O)C(=O)[C@](F)(C(=O)OC)[C@@H](OC(C)=O)C(C)C ZINC000001676012 290852138 /nfs/dbraw/zinc/85/21/38/290852138.db2.gz RSYSWZRHRYIUNQ-JOYOIKCWSA-N 0 0 292.259 0.198 40 0 CCABRN COc1cc(C[NH2+][C@@H](C)C(=O)[O-])ccc1OCCO ZINC000062718100 348669433 /nfs/dbraw/zinc/66/94/33/348669433.db2.gz UBLKOGOWVNCXQX-VIFPVBQESA-N 0 0 269.297 0.629 40 0 CCABRN Cc1ccc(N2C[C@H](C(=O)NCCCO)CC2=O)cc1 ZINC000059417677 348638191 /nfs/dbraw/zinc/63/81/91/348638191.db2.gz ADSIKWNOBOKJGJ-GFCCVEGCSA-N 0 0 276.336 0.847 40 0 CCABRN CC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2C)cc1 ZINC000067896910 348789356 /nfs/dbraw/zinc/78/93/56/348789356.db2.gz IRQFAWSZGLTIKD-TZMCWYRMSA-N 0 0 278.308 0.536 40 0 biogenic,in-vitro CCABRN Cc1ccc(C)c(Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000072226859 348915976 /nfs/dbraw/zinc/91/59/76/348915976.db2.gz UYEOQCFEVQLDOG-UHFFFAOYSA-N 0 0 299.334 0.671 40 0 CCABRN O=C(N[C@@H]1CNC(=O)C1)C1(c2ccccc2)CCOCC1 ZINC000075158290 349024902 /nfs/dbraw/zinc/02/49/02/349024902.db2.gz LOPLZNJMTCOQPN-ZDUSSCGKSA-N 0 0 288.347 0.740 40 0 CCABRN O=C(Nc1ccc2c(c1)OCO2)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162519 349025610 /nfs/dbraw/zinc/02/56/10/349025610.db2.gz YZBXTGHNJZXFMK-IUCAKERBSA-N 0 0 276.248 0.947 40 0 CCABRN CCOC(=O)/C(C(N)=S)=C1/NN=C(c2ccncc2)O1 ZINC000108886541 186234800 /nfs/dbraw/zinc/23/48/00/186234800.db2.gz AZEHALNQZATWCU-FLIBITNWSA-N 0 0 292.320 0.424 40 0 CCABRN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1NC=O ZINC000217403499 351947892 /nfs/dbraw/zinc/94/78/92/351947892.db2.gz MWYMNHYGTZDFQF-NSHDSACASA-N 0 0 271.342 0.602 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](C(N)=S)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218139271 351955455 /nfs/dbraw/zinc/95/54/55/351955455.db2.gz UGJGBLMEADAZDF-HBNTYKKESA-N 0 0 299.373 0.828 40 0 CCABRN CN1CCN(C(=O)Cn2ccc(=O)c3ccccc32)CC1 ZINC000225720215 352012099 /nfs/dbraw/zinc/01/20/99/352012099.db2.gz JQTBIGHYTATMRX-UHFFFAOYSA-N 0 0 285.347 0.776 40 0 CCABRN COc1cc(N)c(S(=O)(=O)N(C)C)cc1OC ZINC000225171027 352000211 /nfs/dbraw/zinc/00/02/11/352000211.db2.gz XFWKCQWJMFURCV-UHFFFAOYSA-N 0 0 260.315 0.536 40 0 CCABRN CCNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1 ZINC000225881225 352016700 /nfs/dbraw/zinc/01/67/00/352016700.db2.gz DOYGLQREQJIXLY-UHFFFAOYSA-N 0 0 297.384 0.628 40 0 CCABRN COc1cc(NS(C)(=O)=O)cc2sc(=NN)[nH]c21 ZINC000226314404 352022808 /nfs/dbraw/zinc/02/28/08/352022808.db2.gz YXSJWWSSSWMHGA-UHFFFAOYSA-N 0 0 288.354 0.962 40 0 CCABRN NNC1=C2C=NN(Cc3ccc(Cl)cc3)[C@@H]2N=CN1 ZINC000226755566 352033247 /nfs/dbraw/zinc/03/32/47/352033247.db2.gz PVCJYZPKGIKNKV-PWSUYJOCSA-N 0 0 276.731 0.987 40 0 CCABRN COCC[C@H]1CN(C(=O)c2ccncn2)Cc2ccnn21 ZINC000247896433 352427180 /nfs/dbraw/zinc/42/71/80/352427180.db2.gz UZGUBOGLUZPZDY-LBPRGKRZSA-N 0 0 287.323 0.907 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CN(c3ccncn3)CCO2)n1 ZINC000257210922 352552066 /nfs/dbraw/zinc/55/20/66/352552066.db2.gz BWROUHMPUIAUHT-JTQLQIEISA-N 0 0 273.296 0.859 40 0 CCABRN O=C(CN1CC[C@H](O)[C@]2(CCCO2)C1)N1CCCCC1 ZINC000257301115 352552727 /nfs/dbraw/zinc/55/27/27/352552727.db2.gz RXBDWYXGJJWUIG-ZFWWWQNUSA-N 0 0 282.384 0.615 40 0 CCABRN COc1ccnc(NC[C@H]2CCN(S(C)(=O)=O)C2)n1 ZINC000157376669 188313538 /nfs/dbraw/zinc/31/35/38/188313538.db2.gz VOBNZQIUBBKIDT-SECBINFHSA-N 0 0 286.357 0.179 40 0 CCABRN Cn1ccc(C(=O)N2CC[C@]3(CCn4ccnc43)C2)n1 ZINC000306142735 354173463 /nfs/dbraw/zinc/17/34/63/354173463.db2.gz XHVQLPHAYGZUQG-CQSZACIVSA-N 0 0 271.324 0.804 40 0 CCABRN CNc1cc(C(F)(F)F)nc(N[C@@H](C)CO)n1 ZINC000328976036 202138342 /nfs/dbraw/zinc/13/83/42/202138342.db2.gz FMYPCSJSTFRULU-YFKPBYRVSA-N 0 0 250.224 0.174 40 0 CCABRN O=C([O-])CNc1nc(NCc2ccccn2)cc(C2CC2)[nH+]1 ZINC000328976688 202138604 /nfs/dbraw/zinc/13/86/04/202138604.db2.gz FPLNIMPKAZAJFS-UHFFFAOYSA-N 0 0 299.334 0.701 40 0 CCABRN CC(C)Nc1cc(C2CC2)[nH+]c(NCC(=O)[O-])n1 ZINC000329000698 202146297 /nfs/dbraw/zinc/14/62/97/202146297.db2.gz KBUHLFKFBQJQEV-UHFFFAOYSA-N 0 0 250.302 0.515 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@@]12CCN(C(=O)c1cncnc1)C2 ZINC000108530876 290575876 /nfs/dbraw/zinc/57/58/76/290575876.db2.gz YEEXJTNTDQJISO-WFASDCNBSA-N 0 0 288.351 0.855 40 0 CCABRN O=C(C1CCC1)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575406180 359043844 /nfs/dbraw/zinc/04/38/44/359043844.db2.gz XRDZCECULTVMQC-MGPQQGTHSA-N 0 0 292.379 0.882 40 0 CCABRN CCCC(=O)N1Cc2cncn2[C@H](C(=O)NC)C1 ZINC000585096092 359247503 /nfs/dbraw/zinc/24/75/03/359247503.db2.gz QIUMULSMKBSBBS-JTQLQIEISA-N 0 0 250.302 0.313 40 0 CCABRN CC(=O)N1CCC[C@]1(CO)CC(=O)NCc1ccccn1 ZINC000585281134 359259485 /nfs/dbraw/zinc/25/94/85/359259485.db2.gz TYTLQTYQEOKPRM-OAHLLOKOSA-N 0 0 291.351 0.461 40 0 CCABRN COc1ncnc2c1CCN(C(=O)C1CC(O)C1)CC2 ZINC000585110506 359250084 /nfs/dbraw/zinc/25/00/84/359250084.db2.gz RINOLODTKNFDRS-UHFFFAOYSA-N 0 0 277.324 0.183 40 0 CCABRN CS(=O)(=O)NC[C@H]1CN(C2CCC2)Cc2ccnn21 ZINC000585111502 359250170 /nfs/dbraw/zinc/25/01/70/359250170.db2.gz BXOKLVSWCNKEIM-LBPRGKRZSA-N 0 0 284.385 0.342 40 0 CCABRN Cc1nccc(N2C[C@H](O)[C@@H](CC(=O)N(C)C)C2)n1 ZINC000585276464 359257998 /nfs/dbraw/zinc/25/79/98/359257998.db2.gz OZCHZXCSDAUMMR-QWRGUYRKSA-N 0 0 264.329 0.060 40 0 CCABRN Cc1ccc2cc(C(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)[nH]c2c1 ZINC000585286537 359260403 /nfs/dbraw/zinc/26/04/03/359260403.db2.gz ZQEZDIBUQSQIJH-MCIONIFRSA-N 0 0 290.319 0.327 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/c2ccnn2C)[C@H]1O ZINC000585289633 359262181 /nfs/dbraw/zinc/26/21/81/359262181.db2.gz LBKKFWPEYHPTRE-BDVCADBYSA-N 0 0 279.340 0.430 40 0 CCABRN CCCc1noc(CS(=O)(=O)[C@H](C)[C@@H](C)O)n1 ZINC000330921010 203391219 /nfs/dbraw/zinc/39/12/19/203391219.db2.gz PXSCSWDFYBTPLP-HTQZYQBOSA-N 0 0 262.331 0.706 40 0 CCABRN COC(C)(C)CC(=O)N[C@H]1CC(=O)N(C(C)C)C1=O ZINC000331123076 203556494 /nfs/dbraw/zinc/55/64/94/203556494.db2.gz BWSDXUHNPOIENS-VIFPVBQESA-N 0 0 270.329 0.454 40 0 CCABRN O=C(Cc1ccc2c(c1)CCC2)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257212021 190013560 /nfs/dbraw/zinc/01/35/60/190013560.db2.gz CBOYCENPXYALDN-IIAWOOMASA-N 0 0 275.348 0.718 40 0 CCABRN CN(C(=O)COc1cccc(F)c1)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257219670 190014003 /nfs/dbraw/zinc/01/40/03/190014003.db2.gz DHPXBTSMSLUQCG-YRGRVCCFSA-N 0 0 283.299 0.547 40 0 CCABRN NC(=O)c1cncnc1[C@H]1CCN(c2ncccn2)C1 ZINC000257226779 190015446 /nfs/dbraw/zinc/01/54/46/190015446.db2.gz FMCUZXJLYMXPNE-VIFPVBQESA-N 0 0 270.296 0.359 40 0 CCABRN O=C(CCCn1ccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257232550 190017222 /nfs/dbraw/zinc/01/72/22/190017222.db2.gz GLIWHEPVGXGMIC-ZFWWWQNUSA-N 0 0 293.367 0.806 40 0 CCABRN CCc1nccn1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257236150 190017446 /nfs/dbraw/zinc/01/74/46/190017446.db2.gz HAZMXXMGOKGTNI-WFASDCNBSA-N 0 0 293.367 0.588 40 0 CCABRN Cn1cncc1CN1CCOC[C@@H](Cc2cncnc2)C1 ZINC000257236876 190018010 /nfs/dbraw/zinc/01/80/10/190018010.db2.gz HEDRLNKHYIPYLV-AWEZNQCLSA-N 0 0 287.367 0.901 40 0 CCABRN O=C(c1cnco1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257257490 190021901 /nfs/dbraw/zinc/02/19/01/190021901.db2.gz KPVRBTXACYJGJG-GFCCVEGCSA-N 0 0 288.307 0.938 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2cccnc2OC)CCO1 ZINC000257280137 190025673 /nfs/dbraw/zinc/02/56/73/190025673.db2.gz OJPSTHATDBKQNU-AWEZNQCLSA-N 0 0 293.323 0.067 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cccnn2)[C@H]1O ZINC000257288115 190026749 /nfs/dbraw/zinc/02/67/49/190026749.db2.gz PSXHRQHBMKBUIL-IJLUTSLNSA-N 0 0 265.313 0.477 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(OC)nc2)CCO1 ZINC000257286926 190026933 /nfs/dbraw/zinc/02/69/33/190026933.db2.gz PNRHCTGCUSRQMK-CQSZACIVSA-N 0 0 293.323 0.067 40 0 CCABRN Cc1c[nH]c([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 ZINC000257275755 190024456 /nfs/dbraw/zinc/02/44/56/190024456.db2.gz NQTMQWQDLDRZHR-CYBMUJFWSA-N 0 0 292.383 0.756 40 0 CCABRN CCc1nc(C)c(CN2CCO[C@](C)(C(N)=O)C2)[nH]1 ZINC000257274343 190025131 /nfs/dbraw/zinc/02/51/31/190025131.db2.gz NKPWKDAOCYUZLI-ZDUSSCGKSA-N 0 0 266.345 0.357 40 0 CCABRN Cc1cnn(CC(=O)N2CCOC[C@@H]2c2n[nH]cc2C)c1 ZINC000257308564 190031555 /nfs/dbraw/zinc/03/15/55/190031555.db2.gz TXEYRYISXWQXQZ-GFCCVEGCSA-N 0 0 289.339 0.823 40 0 CCABRN CNC(=O)CN1CC[C@](C)(O)[C@@H](Oc2ccccc2)C1 ZINC000257289767 190027699 /nfs/dbraw/zinc/02/76/99/190027699.db2.gz QACGPMRPHUOBHI-ZFWWWQNUSA-N 0 0 278.352 0.637 40 0 CCABRN O=C(c1ccnnc1)N1CCO[C@@H](CCc2ccncn2)C1 ZINC000257309922 190031843 /nfs/dbraw/zinc/03/18/43/190031843.db2.gz UCXRUWKZZSUXNN-AWEZNQCLSA-N 0 0 299.334 0.740 40 0 CCABRN COc1cc(OC)cc(C(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)c1 ZINC000257308371 190031044 /nfs/dbraw/zinc/03/10/44/190031044.db2.gz TWMMEOVLCMHBQR-MGPQQGTHSA-N 0 0 295.335 0.972 40 0 CCABRN CNC(=O)CN1CCC[C@@H](c2ccnc(=O)[nH]2)C1 ZINC000257316728 190032639 /nfs/dbraw/zinc/03/26/39/190032639.db2.gz VGSMJBOVJISVBY-SECBINFHSA-N 0 0 250.302 0.108 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1 ZINC000257322086 190033801 /nfs/dbraw/zinc/03/38/01/190033801.db2.gz WENSUOSMIRCCBN-NSHDSACASA-N 0 0 292.339 0.240 40 0 CCABRN CCN(C)C(=O)c1nccnc1C[C@H]1CCN(C(C)=O)C1 ZINC000257327572 190034998 /nfs/dbraw/zinc/03/49/98/190034998.db2.gz XBWOMEKOOUZJDH-GFCCVEGCSA-N 0 0 290.367 0.979 40 0 CCABRN O=C(CCN1CCOCC1)N1CCC[C@@H]1c1cnccn1 ZINC000257330818 190035403 /nfs/dbraw/zinc/03/54/03/190035403.db2.gz XQEUKYYNHHZAJR-CQSZACIVSA-N 0 0 290.367 0.862 40 0 CCABRN Cc1nc(C)c(CC(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)s1 ZINC000257333601 190035857 /nfs/dbraw/zinc/03/58/57/190035857.db2.gz YCGCNYZPUQGLSF-UWVGGRQHSA-N 0 0 295.364 0.028 40 0 CCABRN CN1CCN(C(=O)CCc2ccc(F)cc2)C[C@H]1C(N)=O ZINC000257336887 190036468 /nfs/dbraw/zinc/03/64/68/190036468.db2.gz YQLINEPRNTVLJK-ZDUSSCGKSA-N 0 0 293.342 0.386 40 0 CCABRN O=C([O-])c1ccc(C[N@@H+]2CC[C@H]3OCC(=O)N[C@H]3C2)cc1 ZINC000257343932 304242075 /nfs/dbraw/zinc/24/20/75/304242075.db2.gz ZUZOJCTVEXARTM-QWHCGFSZSA-N 0 0 290.319 0.474 40 0 CCABRN O=c1c2cnc(N3CCCCC3)nc2ccn1-n1cnnc1 ZINC000013638588 285213509 /nfs/dbraw/zinc/21/35/09/285213509.db2.gz QXOLAHLLLAKNLE-UHFFFAOYSA-N 0 0 297.322 0.685 40 0 CCABRN O=C(c1cnc2n1CCN([C@@H]1CCOC1)C2)N1CCCC1 ZINC000096198677 256819748 /nfs/dbraw/zinc/81/97/48/256819748.db2.gz CQBHPKRYCOAJPQ-GFCCVEGCSA-N 0 0 290.367 0.724 40 0 CCABRN COC[C@@H]1CN(C(=O)C2CCOCC2)Cc2cnn(C)c21 ZINC000096198236 256819468 /nfs/dbraw/zinc/81/94/68/256819468.db2.gz DIHYJBWDMUVRSR-ZDUSSCGKSA-N 0 0 293.367 0.919 40 0 CCABRN O=C(CCO)N1C[C@H]2CCN(c3ccsc3)C(=O)[C@@H]2C1 ZINC000096249172 256834697 /nfs/dbraw/zinc/83/46/97/256834697.db2.gz FBAQNEYSDXJHEV-ZYHUDNBSSA-N 0 0 294.376 0.942 40 0 CCABRN CN(C)C(=O)c1cc2c(s1)CCN2S(C)(=O)=O ZINC000096264578 256838161 /nfs/dbraw/zinc/83/81/61/256838161.db2.gz UBUZKKQYIHLIAE-UHFFFAOYSA-N 0 0 274.367 0.772 40 0 CCABRN COC(=O)CSc1nnc(-c2cnccn2)n1C ZINC000001325543 388754273 /nfs/dbraw/zinc/75/42/73/388754273.db2.gz AKGGDKPPZJHEMY-UHFFFAOYSA-N 0 0 265.298 0.537 40 0 CCABRN O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)N1c1nccs1 ZINC000001692135 388754691 /nfs/dbraw/zinc/75/46/91/388754691.db2.gz OSUOPKTZEWMPIE-KVFPUHGPSA-N 0 0 250.279 0.810 40 0 CCABRN Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=S ZINC000002510816 388756870 /nfs/dbraw/zinc/75/68/70/388756870.db2.gz AVKSPBJBGGHUMW-CSMHCCOUSA-N 0 0 258.299 0.267 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1N ZINC000021810785 388796693 /nfs/dbraw/zinc/79/66/93/388796693.db2.gz IYCDMRMOUADKNQ-UHFFFAOYSA-N 0 0 286.353 0.423 40 0 CCABRN Cc1cc(OS(C)(=O)=O)n(-c2nc(C)cc(C)n2)n1 ZINC000010382261 388768372 /nfs/dbraw/zinc/76/83/72/388768372.db2.gz XYSWSUSJSGABFM-UHFFFAOYSA-N 0 0 282.325 0.926 40 0 CCABRN [NH3+][C@@H](CCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000013437742 388787538 /nfs/dbraw/zinc/78/75/38/388787538.db2.gz SDFDIECLEXOBAG-JTQLQIEISA-N 0 0 252.270 0.715 40 0 CCABRN O=C(NC[C@@H]1CCS(=O)(=O)C1)OCCCCCCO ZINC000040167938 388851232 /nfs/dbraw/zinc/85/12/32/388851232.db2.gz FZTJXAVLDMOQGN-NSHDSACASA-N 0 0 293.385 0.700 40 0 CCABRN CN(C)S(=O)(=O)c1c[nH]cc(Br)c1=O ZINC000072210839 388960737 /nfs/dbraw/zinc/96/07/37/388960737.db2.gz JFLOSMPKAFYNCV-UHFFFAOYSA-N 0 0 281.131 0.800 40 0 CCABRN c1cnc(N2CCOC[C@H](Cc3ccncn3)C2)nc1 ZINC000072381062 388961786 /nfs/dbraw/zinc/96/17/86/388961786.db2.gz LDRFUDZDRGBQLU-GFCCVEGCSA-N 0 0 271.324 0.962 40 0 CCABRN COc1ccccc1[C@H]1CN(C(=O)CO)CCN1C(C)=O ZINC000072366624 388961959 /nfs/dbraw/zinc/96/19/59/388961959.db2.gz NGKPBFMCZSSMFB-CYBMUJFWSA-N 0 0 292.335 0.419 40 0 CCABRN CC(C)N1Cc2c(n(C)nc2C(=O)N2CCN(C)CC2)C1 ZINC000096187566 389048363 /nfs/dbraw/zinc/04/83/63/389048363.db2.gz AQQUTXWIIDTUFE-UHFFFAOYSA-N 0 0 291.399 0.532 40 0 CCABRN COC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1 ZINC000096186614 389048408 /nfs/dbraw/zinc/04/84/08/389048408.db2.gz AWAKQJJSZKZCRI-AGIUHOORSA-N 0 0 277.324 0.885 40 0 CCABRN Cn1ccnc1CN1CCC2(CC1)CN(C)C(=O)CO2 ZINC000096201340 389051725 /nfs/dbraw/zinc/05/17/25/389051725.db2.gz MFQLNTDDWYXMRO-UHFFFAOYSA-N 0 0 278.356 0.243 40 0 CCABRN O=C([C@H]1CCOC1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 ZINC000096200473 389051984 /nfs/dbraw/zinc/05/19/84/389051984.db2.gz FXIZNMQFNSHRRJ-IHRRRGAJSA-N 0 0 276.336 0.622 40 0 CCABRN CC(=O)N1CCC[C@]2(CCCN2S(C)(=O)=O)C1 ZINC000096215133 389052764 /nfs/dbraw/zinc/05/27/64/389052764.db2.gz DTZNCPPJMLAXIP-NSHDSACASA-N 0 0 260.359 0.423 40 0 CCABRN COCC(=O)N1CCC[C@]2(CCCN2S(C)(=O)=O)C1 ZINC000096215138 389052955 /nfs/dbraw/zinc/05/29/55/389052955.db2.gz DVISJNACTFVMLD-LBPRGKRZSA-N 0 0 290.385 0.049 40 0 CCABRN CN1CCO[C@]2(C1)COCCN(c1ncccn1)C2 ZINC000096228928 389054101 /nfs/dbraw/zinc/05/41/01/389054101.db2.gz SLKRXNMVKDLXHC-ZDUSSCGKSA-N 0 0 264.329 0.014 40 0 CCABRN O=C1CO[C@@H]2CN(c3ncccn3)C[C@H]2N1CC1CC1 ZINC000096246340 389056171 /nfs/dbraw/zinc/05/61/71/389056171.db2.gz KDFJUHFHLGMMER-VXGBXAGGSA-N 0 0 274.324 0.303 40 0 CCABRN CCc1ncnc2c1CCN(C(=O)N1CCOCC1)CC2 ZINC000096255058 389057266 /nfs/dbraw/zinc/05/72/66/389057266.db2.gz WMMLSISAPQVHSD-UHFFFAOYSA-N 0 0 290.367 0.892 40 0 CCABRN CC(=O)N1CCc2onc(C(=O)NC(C)C)c2C1 ZINC000096254335 389057311 /nfs/dbraw/zinc/05/73/11/389057311.db2.gz KPLHHAJYYKMPSP-UHFFFAOYSA-N 0 0 251.286 0.717 40 0 CCABRN Cc1nc(NC(C)C)nc2c1CN(S(C)(=O)=O)CC2 ZINC000096253920 389057344 /nfs/dbraw/zinc/05/73/44/389057344.db2.gz NHTGFHITTPSMBD-UHFFFAOYSA-N 0 0 284.385 0.923 40 0 CCABRN Cn1c(=O)ccc2c1CCN(C(=O)Cc1ccccn1)CC2 ZINC000096260676 389058396 /nfs/dbraw/zinc/05/83/96/389058396.db2.gz BOAYPGMURCAQKJ-UHFFFAOYSA-N 0 0 297.358 0.950 40 0 CCABRN C[S@@]1(=O)=NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)CC1 ZINC000104246637 389081040 /nfs/dbraw/zinc/08/10/40/389081040.db2.gz WTSOYGJVWCXAJC-FVINQWEUSA-N 0 0 292.316 0.679 40 0 CCABRN C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NC[C@H]1CCCO1 ZINC000243792570 389203899 /nfs/dbraw/zinc/20/38/99/389203899.db2.gz QLPFCVOKIOZXPQ-UTUOFQBUSA-N 0 0 268.357 0.977 40 0 CCABRN COc1ccc([C@@H]2[C@@H](CO)[C@H]2S(C)(=O)=O)cc1 ZINC000252514957 389264738 /nfs/dbraw/zinc/26/47/38/389264738.db2.gz FMSYCNRTEWMSMN-IJLUTSLNSA-N 0 0 256.323 0.814 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1ccncn1 ZINC000257305844 389269286 /nfs/dbraw/zinc/26/92/86/389269286.db2.gz SRUPQODAMOZNNY-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN CN1C(=O)CO[C@H]2CCN(Cc3ncccc3F)C[C@@H]21 ZINC000257297123 389269352 /nfs/dbraw/zinc/26/93/52/389269352.db2.gz RFYRCLQFWKYUAS-STQMWFEESA-N 0 0 279.315 0.652 40 0 CCABRN CCCCCCNC(=O)C(=O)NCCN1CCOCC1 ZINC000408707499 389375123 /nfs/dbraw/zinc/37/51/23/389375123.db2.gz NPYNSHUKFMFSEK-UHFFFAOYSA-N 0 0 285.388 0.131 40 0 CCABRN COC(=O)c1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1 ZINC000409378567 389376623 /nfs/dbraw/zinc/37/66/23/389376623.db2.gz QDVCETAFWMBFCV-JTQLQIEISA-N 0 0 272.264 0.649 40 0 CCABRN Cc1noc(C)c1CC(=O)N1CCC2(CCNC2=O)CC1 ZINC000644149332 390148418 /nfs/dbraw/zinc/14/84/18/390148418.db2.gz AEPTXAUSIQQTPH-UHFFFAOYSA-N 0 0 291.351 0.963 40 0 CCABRN CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000001605258 169724129 /nfs/dbraw/zinc/72/41/29/169724129.db2.gz ZYTPOUNUXRBYGW-SFYZADRCSA-N 0 0 280.415 0.389 40 0 endogenous,in-man CCABRN O=C(N[C@@H]1CCS(=O)(=O)C1)OCCN1CCCCC1 ZINC000575422080 390839394 /nfs/dbraw/zinc/83/93/94/390839394.db2.gz KVHAFPUZLQOCAE-LLVKDONJSA-N 0 0 290.385 0.386 40 0 CCABRN CCN(Cc1ccc(C)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575420077 390839494 /nfs/dbraw/zinc/83/94/94/390839494.db2.gz FJUBMSVJPYFOIP-KBPBESRZSA-N 0 0 283.393 0.975 40 0 CCABRN COC(=O)C1=NN(C(=O)C2CC2)[C@](O)(C(C)(C)C)C1 ZINC000408949824 533269927 /nfs/dbraw/zinc/26/99/27/533269927.db2.gz GFUHOZPPADGJBL-CYBMUJFWSA-N 0 0 268.313 0.892 40 0 CCABRN CCS(=O)(=O)[C@@H]1CC[C@@](COC)(C(N)=S)C1 ZINC000217953148 130764490 /nfs/dbraw/zinc/76/44/90/130764490.db2.gz HKGALJUIYLGDQB-PSASIEDQSA-N 0 0 265.400 0.893 40 0 CCABRN COC(OC)[C@]1(CCc2ccccc2)NC(=O)NC1=O ZINC000002044114 292081581 /nfs/dbraw/zinc/08/15/81/292081581.db2.gz YIZCBUNMCOAVPD-CQSZACIVSA-N 0 0 278.308 0.816 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1C ZINC000200047191 397428751 /nfs/dbraw/zinc/42/87/51/397428751.db2.gz ADQFRJOBWOAETH-UHFFFAOYSA-N 0 0 272.326 0.224 40 0 CCABRN CO[C@@H]1Cn2cccc2CN(S(=O)(=O)C2CC2)C1 ZINC000247825227 285869653 /nfs/dbraw/zinc/86/96/53/285869653.db2.gz FKZLNWZNBWMYTE-LLVKDONJSA-N 0 0 270.354 0.811 40 0 CCABRN CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@@H]1N2C(N)=O ZINC000005181686 285869747 /nfs/dbraw/zinc/86/97/47/285869747.db2.gz XPKFKYCMXOMBQD-PLJIRNSDSA-N 0 0 292.291 0.329 40 0 CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N[C@@H]1C ZINC000071255560 285930651 /nfs/dbraw/zinc/93/06/51/285930651.db2.gz XVOQMOGMRVWPRN-KYXWUPHJSA-N 0 0 271.313 0.294 40 0 CCABRN COCC(=O)N1CC[C@@H]2OCCC[C@@]2(COC)C1 ZINC000096056778 292177914 /nfs/dbraw/zinc/17/79/14/292177914.db2.gz DLXZKKHQMJTDJO-AAEUAGOBSA-N 0 0 257.330 0.677 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2OCCC[C@@]2(COC)C1 ZINC000107711240 286668216 /nfs/dbraw/zinc/66/82/16/286668216.db2.gz OSDHUMNHYPTHNT-NEPJUHHUSA-N 0 0 277.386 0.854 40 0 CCABRN OC[C@@H]1O[C@@H](n2cnc3c2ncnc3Cl)C[C@H]1O ZINC000004916274 170040266 /nfs/dbraw/zinc/04/02/66/170040266.db2.gz PGEULCIODBNODW-DSYKOEDSSA-N 0 0 270.676 0.120 40 0 CCABRN Cc1cccc(C)c1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000005329149 170086394 /nfs/dbraw/zinc/08/63/94/170086394.db2.gz DBIQKYDNVCVKPR-UHFFFAOYSA-N 0 0 295.320 0.481 40 0 CCABRN NC(=O)CCN(CCO)C(=S)Nc1ccccc1 ZINC000005338383 170087277 /nfs/dbraw/zinc/08/72/77/170087277.db2.gz OHJCYJLBKMMBPQ-UHFFFAOYSA-N 0 0 267.354 0.553 40 0 CCABRN CCCCOCCOCCOCCOCCO ZINC000005514177 170106865 /nfs/dbraw/zinc/10/68/65/170106865.db2.gz MXVMODFDROLTFD-UHFFFAOYSA-N 0 0 250.335 0.845 40 0 CCABRN CNC(=O)NC[C@@H]1CCC[C@@H](CNC(=O)NC)C1 ZINC000005525896 170108333 /nfs/dbraw/zinc/10/83/33/170108333.db2.gz QOGTYBZXONBZDI-NXEZZACHSA-N 0 0 256.350 0.651 40 0 CCABRN OCC(CO)(CO)CSc1nc2ccccc2[nH]1 ZINC000006188402 170181702 /nfs/dbraw/zinc/18/17/02/170181702.db2.gz ZJVOQYLSIZSGQI-UHFFFAOYSA-N 0 0 268.338 0.618 40 0 CCABRN CCNC(=O)c1cc(S(=O)(=O)N(C)C)cs1 ZINC000006680292 170225853 /nfs/dbraw/zinc/22/58/53/170225853.db2.gz ZMVMBZKKANTESU-UHFFFAOYSA-N 0 0 262.356 0.748 40 0 CCABRN COC(=O)[C@@H]1[C@@H](NC(=O)C2CCCC2)CCN1C(C)=O ZINC000008297850 170329515 /nfs/dbraw/zinc/32/95/15/170329515.db2.gz HQZFLUDDTUKUGM-RYUDHWBXSA-N 0 0 282.340 0.455 40 0 biogenic,in-vitro CCABRN COc1ccc(NC(=O)C(=O)N[C@H](C)CCO)cc1 ZINC000009235055 170367812 /nfs/dbraw/zinc/36/78/12/170367812.db2.gz HDUBVMFQGNWBRY-SECBINFHSA-N 0 0 266.297 0.521 40 0 CCABRN O=c1n(CN2CCC[C@H](O)C2)nc2c3ccccc3ncn12 ZINC000012181777 170472155 /nfs/dbraw/zinc/47/21/55/170472155.db2.gz RCIVDZMOSIIYBI-NSHDSACASA-N 0 0 299.334 0.458 40 0 CCABRN COCCn1c(=O)n(CC(=O)NC2CC2)c2cccnc21 ZINC000012222535 170473273 /nfs/dbraw/zinc/47/32/73/170473273.db2.gz PFZJYXPBTKPBGP-UHFFFAOYSA-N 0 0 290.323 0.123 40 0 CCABRN CCN1CCO[C@H](CC(=O)NCc2ccccc2)C1=O ZINC000014671905 170641746 /nfs/dbraw/zinc/64/17/46/170641746.db2.gz AZZUBFBWSDIROU-CYBMUJFWSA-N 0 0 276.336 0.940 40 0 CCABRN COCCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1 ZINC000020455590 171207993 /nfs/dbraw/zinc/20/79/93/171207993.db2.gz FRLNDLWERLYNDP-UHFFFAOYSA-N 0 0 287.337 0.539 40 0 CCABRN Nc1cccc(S(=O)(=O)N2CCC(O)CC2)c1 ZINC000022213833 171375134 /nfs/dbraw/zinc/37/51/34/171375134.db2.gz RKQBAQBLRVGWLQ-UHFFFAOYSA-N 0 0 256.327 0.414 40 0 CCABRN O=C([O-])[C@H](CC(=O)Nc1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000022592561 171393409 /nfs/dbraw/zinc/39/34/09/171393409.db2.gz VNNHEKIDNNGECS-LBPRGKRZSA-N 0 0 295.314 0.513 40 0 CCABRN CCc1cccc2c(=O)c(C(=O)NCCO)c[nH]c12 ZINC000035289166 172105879 /nfs/dbraw/zinc/10/58/79/172105879.db2.gz VQRGXUVRLIBSMX-UHFFFAOYSA-N 0 0 260.293 0.813 40 0 CCABRN O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@]2(CO)O1 ZINC000035419671 172190347 /nfs/dbraw/zinc/19/03/47/172190347.db2.gz ZXGNECSWSPLTJY-NFFDBFGFSA-N 0 0 285.299 0.488 40 0 CCABRN COC(=O)c1cc2c(ccn(CCO)c2=O)nc1C ZINC000038784125 174155614 /nfs/dbraw/zinc/15/56/14/174155614.db2.gz ZEEUSMJZEXQGJB-UHFFFAOYSA-N 0 0 262.265 0.484 40 0 CCABRN Cc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000040168837 174199517 /nfs/dbraw/zinc/19/95/17/174199517.db2.gz KBJFNGBJRJDVJK-GHMZBOCLSA-N 0 0 266.322 0.690 40 0 CCABRN CC(C)S(=O)(=O)NC1=NCN(Cc2ccccc2)CN1 ZINC000040387390 174252000 /nfs/dbraw/zinc/25/20/00/174252000.db2.gz GLMDJBRRKSNAJY-UHFFFAOYSA-N 0 0 296.396 0.691 40 0 CCABRN O=C(c1cnccn1)N1CC(C(=O)N2CCCCC2)C1 ZINC000070841256 176008534 /nfs/dbraw/zinc/00/85/34/176008534.db2.gz MWNICDGNTZBZQJ-UHFFFAOYSA-N 0 0 274.324 0.561 40 0 CCABRN COCC(=O)N[C@@H]1[C@@H](c2ccc(OC)cc2)C[C@@H](O)[C@H]1O ZINC000072321709 176368605 /nfs/dbraw/zinc/36/86/05/176368605.db2.gz MIVDEEBSAQQQIR-QHSBEEBCSA-N 0 0 295.335 0.036 40 0 biogenic,in-vitro CCABRN Cc1c[nH]nc1[C@@H]1CCCN1S(=O)(=O)c1cn(C)cn1 ZINC000072364483 176379535 /nfs/dbraw/zinc/37/95/35/176379535.db2.gz BGLFAFVMABYLAX-JTQLQIEISA-N 0 0 295.368 0.977 40 0 CCABRN CN(C)C(=O)[C@@H]1CCCN(Cc2nccn2C)C1 ZINC000072368068 176383384 /nfs/dbraw/zinc/38/33/84/176383384.db2.gz CQPOALPIJKDODP-LLVKDONJSA-N 0 0 250.346 0.720 40 0 CCABRN CNC(=O)c1cccc([C@@H]2CCCN2S(C)(=O)=O)n1 ZINC000072379284 176385636 /nfs/dbraw/zinc/38/56/36/176385636.db2.gz HMYRLVPHKPPTLG-NSHDSACASA-N 0 0 283.353 0.538 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)CC2CCCC2)CCO1 ZINC000072379609 176386599 /nfs/dbraw/zinc/38/65/99/176386599.db2.gz XXFNIUUYHGFIFC-CYBMUJFWSA-N 0 0 254.330 0.670 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)CCc2ccccc2)CCO1 ZINC000072379482 176386879 /nfs/dbraw/zinc/38/68/79/176386879.db2.gz OJFIHNFJGZZXPX-MRXNPFEDSA-N 0 0 290.363 0.983 40 0 CCABRN Cc1cc(N(C)C)nc(C2CN(S(C)(=O)=O)C2)n1 ZINC000072381736 176387714 /nfs/dbraw/zinc/38/77/14/176387714.db2.gz ZIEOLCWBAKLYDR-UHFFFAOYSA-N 0 0 270.358 0.210 40 0 CCABRN CC(C)S(=O)(=O)N1CC(c2ccnc(N)n2)C1 ZINC000072383369 176388990 /nfs/dbraw/zinc/38/89/90/176388990.db2.gz NXJANPFYNKJBHD-UHFFFAOYSA-N 0 0 256.331 0.196 40 0 CCABRN Cc1ccnc(C2CN(C(=O)c3ccn(C)n3)C2)n1 ZINC000072385780 176390722 /nfs/dbraw/zinc/39/07/22/176390722.db2.gz FQQNKXMCHLZSAR-UHFFFAOYSA-N 0 0 257.297 0.758 40 0 CCABRN COCCNc1cc([C@H]2CN(C)CCO2)nc(C)n1 ZINC000072386655 176392143 /nfs/dbraw/zinc/39/21/43/176392143.db2.gz QVKDZJKCUHDRTG-GFCCVEGCSA-N 0 0 266.345 0.846 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H](c2cccc(NCCO)n2)C1 ZINC000072386589 176392148 /nfs/dbraw/zinc/39/21/48/176392148.db2.gz XVABKOPNXBFJAI-LLVKDONJSA-N 0 0 299.396 0.625 40 0 CCABRN Cc1nc([C@@H]2CN(C)CCO2)cc(N(C)CCO)n1 ZINC000072386832 176392288 /nfs/dbraw/zinc/39/22/88/176392288.db2.gz QLIAPSMMWLTDJL-LBPRGKRZSA-N 0 0 266.345 0.217 40 0 CCABRN O=C(c1ccc2c(c1)OCO2)N1CCn2ncnc2C1 ZINC000072398383 176396406 /nfs/dbraw/zinc/39/64/06/176396406.db2.gz PAQDKKPIGYHWLG-UHFFFAOYSA-N 0 0 272.264 0.663 40 0 CCABRN CC1(C)CC(=O)C2=C(N3CCOCC3)NN[C@H]2C1 ZINC000228920233 260317190 /nfs/dbraw/zinc/31/71/90/260317190.db2.gz CKBIWIQGUBFYBD-ONGXEEELSA-N 0 0 251.330 0.609 40 0 CCABRN COC[C@H]1CN(C(=O)c2cnccn2)Cc2cnn(C)c21 ZINC000096060034 277267380 /nfs/dbraw/zinc/26/73/80/277267380.db2.gz LRTQDYZMHLFEGB-LLVKDONJSA-N 0 0 287.323 0.596 40 0 CCABRN COCc1nc2ncc3c(cc(C)n(N(C)C)c3=O)n2n1 ZINC000038784023 277272402 /nfs/dbraw/zinc/27/24/02/277272402.db2.gz DPVRTSTUKZAQSA-UHFFFAOYSA-N 0 0 288.311 0.092 40 0 CCABRN CC(=O)N1CC[N@H+](CC(=O)[O-])C[C@@H]1c1ccccc1 ZINC000257312157 278040298 /nfs/dbraw/zinc/04/02/98/278040298.db2.gz UMSBBEGMRJXAOC-CYBMUJFWSA-N 0 0 262.309 0.976 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccncc3)C(=O)[C@H]12 ZINC000409282656 278130741 /nfs/dbraw/zinc/13/07/41/278130741.db2.gz HNBYRSMGTIFFTE-ZHPDPMBESA-N 0 0 256.261 0.915 40 0 CCABRN CC1(C)Cc2[nH]c([C@H]3OC[C@@H](O)[C@@H]3O)cc2C(=O)C1 ZINC000005462497 278394552 /nfs/dbraw/zinc/39/45/52/278394552.db2.gz NCTHVEJTPJTEPK-FRRDWIJNSA-N 0 0 265.309 0.963 40 0 CCABRN Cc1nn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c(=S)n1C ZINC000004690130 279216323 /nfs/dbraw/zinc/21/63/23/279216323.db2.gz AYYZZHSYJJJJME-YEPSODPASA-N 0 0 255.299 0.515 40 0 CCABRN C[C@@H]1CN(C[C@H](O)Cn2cccn2)C[C@@H](C)S1=O ZINC000331167676 288199315 /nfs/dbraw/zinc/19/93/15/288199315.db2.gz MXIQAVGDZRMVML-UTUOFQBUSA-N 0 0 271.386 0.085 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(c1ncc(F)cn1)CC2 ZINC000096070235 288842974 /nfs/dbraw/zinc/84/29/74/288842974.db2.gz CIAJWAGKAVGAMQ-VIFPVBQESA-N 0 0 280.303 0.490 40 0 CCABRN CN(C)C(=O)N1CC2(C1)OCC[C@H]2CCN1CCCC1=O ZINC000306136199 288974811 /nfs/dbraw/zinc/97/48/11/288974811.db2.gz PMLGGHOWBFMFGW-GFCCVEGCSA-N 0 0 295.383 0.771 40 0 CCABRN COCCn1nnnc1[C@H](C(C)C)N1CCOCC1 ZINC000019446017 292741045 /nfs/dbraw/zinc/74/10/45/292741045.db2.gz CTAYHTVWUHEJKS-NSHDSACASA-N 0 0 269.349 0.349 40 0 CCABRN COC[C@H]1CC2(CO1)CCN(S(=O)(=O)N(C)C)CC2 ZINC000096105816 293190081 /nfs/dbraw/zinc/19/00/81/293190081.db2.gz OFVKHZRFODXHHH-LLVKDONJSA-N 0 0 292.401 0.310 40 0 CCABRN CO[C@H]1CN(C(=O)c2cnco2)C[C@@]12CCCO2 ZINC000257252227 294574915 /nfs/dbraw/zinc/57/49/15/294574915.db2.gz JUABZTYETBUILU-JQWIXIFHSA-N 0 0 252.270 0.695 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108527251 297297933 /nfs/dbraw/zinc/29/79/33/297297933.db2.gz VFQSSQISXHZSIX-JJOYANBFSA-N 0 0 286.397 0.573 40 0 CCABRN Cc1ccccc1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000217412349 302104369 /nfs/dbraw/zinc/10/43/69/302104369.db2.gz SBDCJNORBUMVCU-GXSJLCMTSA-N 0 0 282.390 0.855 40 0 CCABRN Cc1nn(C)cc1S(=O)(=O)N1C[C@@H]2C[C@@H](O)C[C@@H]2C1 ZINC000257289350 302796079 /nfs/dbraw/zinc/79/60/79/302796079.db2.gz PYGIEWBEWFZITB-URLYPYJESA-N 0 0 285.369 0.120 40 0 CCABRN [NH3+][C@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218003502 303490907 /nfs/dbraw/zinc/49/09/07/303490907.db2.gz AGLJVKUFPAMEFM-WCBMZHEXSA-N 0 0 275.713 0.668 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3ccccc3O)[C@H]2C1 ZINC000217415129 304796329 /nfs/dbraw/zinc/79/63/29/304796329.db2.gz GVLKYQXLIOABSH-CBAPKCEASA-N 0 0 284.362 0.252 40 0 CCABRN CCOC(=O)[C@H]1CN(c2ccc(Cl)cc2)C(=O)C(=O)N1 ZINC000225794679 333182563 /nfs/dbraw/zinc/18/25/63/333182563.db2.gz AVRFUOUYKUGLBM-SNVBAGLBSA-N 0 0 296.710 0.735 40 0 CCABRN CCn1cc(Br)c2[nH]nc(N)c2c1=O ZINC000575423311 545102311 /nfs/dbraw/zinc/10/23/11/545102311.db2.gz MFBHONJEVKHCAW-UHFFFAOYSA-N 0 0 257.091 1.089 40 0 CCABRN CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCCO ZINC000222743425 526500089 /nfs/dbraw/zinc/50/00/89/526500089.db2.gz OWQUELBUSBGAOB-NSHDSACASA-N 0 0 264.325 0.532 40 0 CCABRN CCOC(=O)c1cnc2nc(SC)nn2c1N ZINC000101296657 528133651 /nfs/dbraw/zinc/13/36/51/528133651.db2.gz UGKZQHZFHCGRRC-UHFFFAOYSA-N 0 0 253.287 0.435 40 0 CCABRN Cc1nc(N2CCOCC2)cc(N(C)CC(=O)[O-])[nH+]1 ZINC000217509160 567172749 /nfs/dbraw/zinc/17/27/49/567172749.db2.gz GIOISTIXQVSNSH-UHFFFAOYSA-N 0 0 266.301 0.142 40 0 CCABRN Nc1cnn(CC(F)F)c1C(=O)NC[C@H]1CCCO1 ZINC000685936062 570388540 /nfs/dbraw/zinc/38/85/40/570388540.db2.gz CMWUQQDSKUIONR-SSDOTTSWSA-N 0 0 274.271 0.639 40 0 CCABRN C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCCCCO ZINC000170387400 230395191 /nfs/dbraw/zinc/39/51/91/230395191.db2.gz BIXCLZPLOHRXBP-NWDGAFQWSA-N 0 0 270.373 0.960 40 0 CCABRN COCC(=O)N1C[C@H]2CN(c3ccccc3)C(=O)[C@@H]2C1 ZINC000503800948 230442481 /nfs/dbraw/zinc/44/24/81/230442481.db2.gz ORHMVECBWCNADW-WCQYABFASA-N 0 0 274.320 0.754 40 0 CCABRN CC(=O)CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)CC(C)=O ZINC000095863289 185030303 /nfs/dbraw/zinc/03/03/03/185030303.db2.gz HDTJSSDBVGFAIH-TXEJJXNPSA-N 0 0 282.340 0.488 40 0 CCABRN Cc1noc([C@@H]2C[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O2)n1 ZINC000096042974 185069973 /nfs/dbraw/zinc/06/99/73/185069973.db2.gz NAXFTDVYCVTLAF-LPEHRKFASA-N 0 0 287.341 0.490 40 0 CCABRN CN(C)C(=O)N1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2C1 ZINC000096053978 185076005 /nfs/dbraw/zinc/07/60/05/185076005.db2.gz UEYBNBQFFKWWTN-PHIMTYICSA-N 0 0 289.339 0.162 40 0 CCABRN COCC(=O)N1CCc2c(COC)cncc2C1 ZINC000096059273 185078780 /nfs/dbraw/zinc/07/87/80/185078780.db2.gz ZASGHDGCJRRMKY-UHFFFAOYSA-N 0 0 250.298 0.759 40 0 CCABRN CCS(=O)(=O)N1CCc2ncnc(C)c2CC1 ZINC000096058599 185079422 /nfs/dbraw/zinc/07/94/22/185079422.db2.gz CDRXZIQZHUOEJX-UHFFFAOYSA-N 0 0 255.343 0.535 40 0 CCABRN O=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CCC1 ZINC000096059643 185080878 /nfs/dbraw/zinc/08/08/78/185080878.db2.gz FHGZIYSIBFXXJG-UHFFFAOYSA-N 0 0 276.340 0.153 40 0 CCABRN COC[C@@H]1CN(Cc2cccnc2)Cc2nnn(C)c21 ZINC000096060615 185081855 /nfs/dbraw/zinc/08/18/55/185081855.db2.gz ROZSQTZBQWFBTQ-LBPRGKRZSA-N 0 0 273.340 0.956 40 0 CCABRN CCS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2C1 ZINC000096061823 185082561 /nfs/dbraw/zinc/08/25/61/185082561.db2.gz QQEVNXSXHBIHQS-UHFFFAOYSA-N 0 0 295.368 0.293 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(Cc3nccn3C)CC[C@H]21 ZINC000096082296 185092658 /nfs/dbraw/zinc/09/26/58/185092658.db2.gz MKEJJHCZKRUGQL-KGLIPLIRSA-N 0 0 292.383 0.632 40 0 CCABRN O=C(C1=CCCCC1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107073 185099785 /nfs/dbraw/zinc/09/97/85/185099785.db2.gz HNFXMFGTNGKWHJ-OLZOCXBDSA-N 0 0 278.352 0.850 40 0 CCABRN COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CO2)c1 ZINC000095097011 349589897 /nfs/dbraw/zinc/58/98/97/349589897.db2.gz CKFREZXULVNCJP-SECBINFHSA-N 0 0 273.310 0.381 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000170387429 529388664 /nfs/dbraw/zinc/38/86/64/529388664.db2.gz NAJDWYFZDSEEPV-HBNTYKKESA-N 0 0 256.346 0.568 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NCc1ccc(OC)cc1 ZINC000009913987 529388806 /nfs/dbraw/zinc/38/88/06/529388806.db2.gz QDBZDVADSMNQLE-LLVKDONJSA-N 0 0 280.324 0.199 40 0 CCABRN CNC(=S)N[C@@H]1CCCC[C@@H]1NC(=S)NC ZINC000017212207 290637099 /nfs/dbraw/zinc/63/70/99/290637099.db2.gz CKAAMWWUFKCEPZ-OCAPTIKFSA-N 0 0 260.432 0.485 40 0 CCABRN CC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(C)=O ZINC000097758873 349647598 /nfs/dbraw/zinc/64/75/98/349647598.db2.gz LJUKLLGXSXAMMB-HUUCEWRRSA-N 0 0 275.352 0.512 40 0 CCABRN Cn1c(=O)cc(O)c2c(=O)n(Cc3ccccc3)cnc21 ZINC000103717185 349703844 /nfs/dbraw/zinc/70/38/44/349703844.db2.gz SKSBXBYOMRAQMU-UHFFFAOYSA-N 0 0 283.287 0.849 40 0 CCABRN CNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O ZINC000223084183 529861653 /nfs/dbraw/zinc/86/16/53/529861653.db2.gz VFCTYCKXCSCOSS-UHFFFAOYSA-N 0 0 274.317 0.333 40 0 CCABRN CCC/C=C\C=C\[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO ZINC000086033675 282314950 /nfs/dbraw/zinc/31/49/50/282314950.db2.gz MPOXQBRZHHNMER-CLULLXGRSA-N 0 0 254.326 0.818 40 0 CCABRN Cc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(N)=O)S2 ZINC000027028198 282365626 /nfs/dbraw/zinc/36/56/26/282365626.db2.gz TTZGNYBGCUGRKJ-VHSXEESVSA-N 0 0 275.337 0.831 40 0 CCABRN NS(=O)(=O)c1ccc(CCC(=O)NC2CC2)cc1 ZINC000088318030 260232187 /nfs/dbraw/zinc/23/21/87/260232187.db2.gz RAFOYOCMHKKSKL-UHFFFAOYSA-N 0 0 268.338 0.545 40 0 CCABRN CCO[C@@H]1Cn2nccc2CN(C(=O)N(C)C)C1 ZINC000306132059 201843924 /nfs/dbraw/zinc/84/39/24/201843924.db2.gz KWPLYFIALPDTMY-NSHDSACASA-N 0 0 252.318 0.785 40 0 CCABRN CC(=O)Nc1nnc([C@@H](O)[C@@H](O)c2cccc(N)c2)s1 ZINC000085399075 179051049 /nfs/dbraw/zinc/05/10/49/179051049.db2.gz RRPQGGLNQGDPPS-UWVGGRQHSA-N 0 0 294.336 0.846 40 0 CCABRN O=C(COc1ccc(F)cc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468967 179073900 /nfs/dbraw/zinc/07/39/00/179073900.db2.gz SPVRCZURTFKUCT-IRUJWGPZSA-N 0 0 283.299 0.453 40 0 CCABRN O=C(N[C@H]1C[C@@H](O)[C@H](CO)C1)c1ccc2nsnc2c1 ZINC000085469353 179074403 /nfs/dbraw/zinc/07/44/03/179074403.db2.gz FDQCDTIGICATLB-YGOYTEALSA-N 0 0 293.348 0.553 40 0 CCABRN [NH3+]CCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000001568164 347956054 /nfs/dbraw/zinc/95/60/54/347956054.db2.gz IYHOIXNPULYXFO-LLVKDONJSA-N 0 0 250.298 0.999 40 0 CCABRN Nc1nonc1-c1nnc2c(n1)-c1ccccc1C2=O ZINC000001504999 347956558 /nfs/dbraw/zinc/95/65/58/347956558.db2.gz KDJJKMFOUNGOLL-UHFFFAOYSA-N 0 0 266.220 0.715 40 0 CCABRN CCCCNc1nc2c(s1)n(C)c(=O)n(C)c2=O ZINC000001593036 347957911 /nfs/dbraw/zinc/95/79/11/347957911.db2.gz IOMYIYKFSHKBPF-UHFFFAOYSA-N 0 0 268.342 0.906 40 0 CCABRN C[C@@H]([NH2+]CCCCCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000001692310 347960466 /nfs/dbraw/zinc/96/04/66/347960466.db2.gz PQXDVUCRUJWJKB-AOOOYVTPSA-N 0 0 260.334 0.672 40 0 CCABRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000001723420 347961865 /nfs/dbraw/zinc/96/18/65/347961865.db2.gz QAGMBTAACMQRSS-OUAUKWLOSA-N 0 0 260.242 0.159 40 0 CCABRN O=C(OCc1ccccc1)N1C[C@H](O)C[C@@H]1CO ZINC000000404090 347946912 /nfs/dbraw/zinc/94/69/12/347946912.db2.gz WDEQGLDWZMIMJM-VXGBXAGGSA-N 0 0 251.282 0.751 40 0 CCABRN COCCCNC(=O)C(=O)NCc1cccs1 ZINC000004498208 347996285 /nfs/dbraw/zinc/99/62/85/347996285.db2.gz HMKZVUOYTLVJJK-UHFFFAOYSA-N 0 0 256.327 0.517 40 0 CCABRN COC(=O)CN1C(=O)C(=Cc2ccccc2O)NC1=S ZINC000008092020 348010716 /nfs/dbraw/zinc/01/07/16/348010716.db2.gz CEQRMTFGZSMNFV-TWGQIWQCSA-N 0 0 292.316 0.623 40 0 CCABRN COc1cc2c(cc1/C=C(/C#N)C(=O)NC(N)=O)OCO2 ZINC000008113997 348010772 /nfs/dbraw/zinc/01/07/72/348010772.db2.gz OMQFEMMHXSEDEP-WAPJZHGLSA-N 0 0 289.247 0.526 40 0 CCABRN Cc1n[nH]c(=O)c2c1[C@@H](c1cccc(O)c1)n1nnnc1N2 ZINC000010298582 348014899 /nfs/dbraw/zinc/01/48/99/348014899.db2.gz AUTXRTSZZIECSA-LLVKDONJSA-N 0 0 297.278 0.877 40 0 CCABRN CCCC[C@H](c1nnnn1CCOC)N1CCN(C)CC1 ZINC000019502139 348063899 /nfs/dbraw/zinc/06/38/99/348063899.db2.gz TYGSKFBTSDFUMU-CYBMUJFWSA-N 0 0 296.419 0.798 40 0 CCABRN CS(=O)(=O)N1CC=C(C(=O)N2CCCCC2)C1 ZINC000019572218 348064909 /nfs/dbraw/zinc/06/49/09/348064909.db2.gz QAPHRBWNTZKDCB-UHFFFAOYSA-N 0 0 258.343 0.201 40 0 CCABRN Cc1nc(C)c(CC(=O)NCc2nccn2C)c(=O)[nH]1 ZINC000019579153 348065679 /nfs/dbraw/zinc/06/56/79/348065679.db2.gz ZTOOCQPMSLQZBP-UHFFFAOYSA-N 0 0 275.312 0.391 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2cccnc2N(C)C)CCO1 ZINC000019747335 348068874 /nfs/dbraw/zinc/06/88/74/348068874.db2.gz QUKXBINQMJHTAQ-GFCCVEGCSA-N 0 0 278.356 0.094 40 0 CCABRN CC(=O)N1CC(C(=O)N[C@H](c2nccn2C)C2CC2)C1 ZINC000019747504 348069300 /nfs/dbraw/zinc/06/93/00/348069300.db2.gz WQWQJVBFXNHHCN-LBPRGKRZSA-N 0 0 276.340 0.466 40 0 CCABRN CNC(=O)[C@]1(C)CCCN1CC(=O)Nc1cc(C)on1 ZINC000019746785 348069339 /nfs/dbraw/zinc/06/93/39/348069339.db2.gz LWUYFBBIDLHUNK-ZDUSSCGKSA-N 0 0 280.328 0.522 40 0 CCABRN CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000019936321 348074260 /nfs/dbraw/zinc/07/42/60/348074260.db2.gz FLPXPXXXDORCFE-UHFFFAOYSA-N 0 0 256.283 0.809 40 0 CCABRN Cc1nc2n(n1)CCN(C(=O)c1cc(C3CC3)nn1C)C2 ZINC000019286772 348059005 /nfs/dbraw/zinc/05/90/05/348059005.db2.gz UKKRXMDFESZRGN-UHFFFAOYSA-N 0 0 286.339 0.853 40 0 CCABRN Cc1cccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1C ZINC000027975876 348103841 /nfs/dbraw/zinc/10/38/41/348103841.db2.gz IAUUHEKQMCOKEN-UHFFFAOYSA-N 0 0 299.396 0.980 40 0 CCABRN COC(=O)CSc1nnc(Cc2ccccc2)n1N ZINC000022202024 348080867 /nfs/dbraw/zinc/08/08/67/348080867.db2.gz ZOOSOVDRVSGDRU-UHFFFAOYSA-N 0 0 278.337 0.848 40 0 CCABRN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000026899338 348095791 /nfs/dbraw/zinc/09/57/91/348095791.db2.gz QAGMBTAACMQRSS-VWYCJHECSA-N 0 0 260.242 0.159 40 0 CCABRN Cc1ccc(Cl)cc1NC(=O)C[C@H](NCC[NH3+])C(=O)[O-] ZINC000032559948 348135336 /nfs/dbraw/zinc/13/53/36/348135336.db2.gz NGJAYMKVTCZPEU-NSHDSACASA-N 0 0 299.758 0.979 40 0 CCABRN Cc1ccnc(SCC(=O)N2CCN(C)CC2)n1 ZINC000033679963 348147532 /nfs/dbraw/zinc/14/75/32/348147532.db2.gz CJTBWBJKTUUWQM-UHFFFAOYSA-N 0 0 266.370 0.651 40 0 CCABRN COC(=O)[C@@]12CC[C@@](C(=O)OC)(CC1=O)C(=O)C2 ZINC000036377885 348167020 /nfs/dbraw/zinc/16/70/20/348167020.db2.gz CLBVWTVQGKNXMK-VXGBXAGGSA-N 0 0 254.238 0.031 40 0 CCABRN COC(=O)c1cc2c(ccn(N(C)C)c2=O)nc1C ZINC000040398692 348233193 /nfs/dbraw/zinc/23/31/93/348233193.db2.gz XUWQLROULJWVHD-UHFFFAOYSA-N 0 0 261.281 0.689 40 0 CCABRN CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1C ZINC000052412018 348509117 /nfs/dbraw/zinc/50/91/17/348509117.db2.gz FMQARCQBQZSFPS-UHFFFAOYSA-N 0 0 268.338 0.795 40 0 CCABRN Nc1cccc(CC(=O)NCCCN2CCOCC2)c1 ZINC000052922373 348517017 /nfs/dbraw/zinc/51/70/17/348517017.db2.gz VMCAWZSJMSXUAJ-UHFFFAOYSA-N 0 0 277.368 0.650 40 0 CCABRN COc1cc(C[NH2+][C@@H](C)C(=O)[O-])ccc1OCC(N)=O ZINC000062717917 348669056 /nfs/dbraw/zinc/66/90/56/348669056.db2.gz WKDYTAZMEXNNEO-QMMMGPOBSA-N 0 0 282.296 0.122 40 0 CCABRN CNC(=O)[C@H]1CN(c2ncccn2)CCN1C(C)C ZINC000072365977 348920869 /nfs/dbraw/zinc/92/08/69/348920869.db2.gz OVCPCBWBXUYQNI-LLVKDONJSA-N 0 0 263.345 0.122 40 0 CCABRN O=C([C@H]1CCCN(c2cccnn2)C1)N1CCC(O)CC1 ZINC000072366439 348921475 /nfs/dbraw/zinc/92/14/75/348921475.db2.gz SMFODOJELSAYNW-LBPRGKRZSA-N 0 0 290.367 0.676 40 0 CCABRN O=c1/c(=C/N2CCc3ccccc32)sc2ncnn12 ZINC000618254478 365960131 /nfs/dbraw/zinc/96/01/31/365960131.db2.gz COQWVRUGSWZHQX-XFFZJAGNSA-N 0 0 270.317 0.671 40 0 CCABRN CCN1CCO[C@H]2CCN(C(=O)[C@@H]3CCOC3)C[C@@H]21 ZINC000108525489 186221396 /nfs/dbraw/zinc/22/13/96/186221396.db2.gz KNQPBHUZJLINCG-AGIUHOORSA-N 0 0 268.357 0.345 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)[C@@H]2C[C@H]2C)[C@@H]2CCO[C@@H]21 ZINC000108527444 186221508 /nfs/dbraw/zinc/22/15/08/186221508.db2.gz WWSAOJCFNIZPEK-KAMPLNKDSA-N 0 0 252.314 0.004 40 0 CCABRN CNC(=O)[C@H](NC(=O)c1c(C)nsc1NC)C(C)C ZINC000178587004 351235640 /nfs/dbraw/zinc/23/56/40/351235640.db2.gz HYEYZLHKKZBDQG-SECBINFHSA-N 0 0 284.385 0.994 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218024601 351953258 /nfs/dbraw/zinc/95/32/58/351953258.db2.gz ARUFOGVQOWGUHS-GMXVVIOVSA-N 0 0 283.349 0.617 40 0 CCABRN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218477556 351959106 /nfs/dbraw/zinc/95/91/06/351959106.db2.gz ABIDVKMXYZHMTB-JBLDHEPKSA-N 0 0 269.322 0.288 40 0 CCABRN CSc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218769120 351961805 /nfs/dbraw/zinc/96/18/05/351961805.db2.gz HRJHZOGIXKFYHV-HTRCEHHLSA-N 0 0 257.315 0.122 40 0 CCABRN CSCC[C@@H]([NH2+]Cc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218769853 351962179 /nfs/dbraw/zinc/96/21/79/351962179.db2.gz RQSAKCJETIAQNW-SNVBAGLBSA-N 0 0 284.385 0.839 40 0 CCABRN CCCC(=O)NCc1nccc(N2CCOCC2)n1 ZINC000224167614 351996894 /nfs/dbraw/zinc/99/68/94/351996894.db2.gz RIXPCMYDKHGESY-UHFFFAOYSA-N 0 0 264.329 0.730 40 0 CCABRN CO[C@@H]1CCOC2(CN(C(=O)c3ccncn3)C2)C1 ZINC000247915766 352427082 /nfs/dbraw/zinc/42/70/82/352427082.db2.gz BHRKSRBWTNXAMG-SNVBAGLBSA-N 0 0 263.297 0.497 40 0 CCABRN CN1CC2(C1)[C@H](COCc1cccnc1)CCS2(=O)=O ZINC000248029154 352429972 /nfs/dbraw/zinc/42/99/72/352429972.db2.gz NTURKIKJLPIOMK-ZDUSSCGKSA-N 0 0 296.392 0.717 40 0 CCABRN CN1C(=O)[C@H]2[C@@H]3CCC(=O)N3[C@H](c3cccnc3)[C@H]2C1=O ZINC000248044070 352430085 /nfs/dbraw/zinc/43/00/85/352430085.db2.gz PAUXSHYOAIEOKW-XYJRDEOASA-N 0 0 285.303 0.358 40 0 CCABRN Cc1ccc(CN(C)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000251493871 352510436 /nfs/dbraw/zinc/51/04/36/352510436.db2.gz UAWYGOGMEQHEAV-QWHCGFSZSA-N 0 0 269.366 0.585 40 0 CCABRN CNc1nccnc1[C@H]1CN(c2ccncn2)CCO1 ZINC000257316360 352552626 /nfs/dbraw/zinc/55/26/26/352552626.db2.gz VFFIATQQLMLMSH-SNVBAGLBSA-N 0 0 272.312 0.886 40 0 CCABRN O=C(c1cscn1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257341987 352552690 /nfs/dbraw/zinc/55/26/90/352552690.db2.gz ZMPYOGOPWAGPNQ-JQWIXIFHSA-N 0 0 268.338 0.899 40 0 CCABRN NC(=O)c1cc(C[C@H]2CCCN(c3ncccn3)C2)ncn1 ZINC000257324204 352553058 /nfs/dbraw/zinc/55/30/58/352553058.db2.gz WNRDMWFLSCFVBT-LLVKDONJSA-N 0 0 298.350 0.825 40 0 CCABRN O=C(NC[C@@H]1CNC(=O)C1)c1cc2c([nH]1)CCCC2 ZINC000334014617 354833824 /nfs/dbraw/zinc/83/38/24/354833824.db2.gz YALMHYXNXGECFF-VIFPVBQESA-N 0 0 261.325 0.759 40 0 CCABRN CC(C)Nc1cc(-c2ccccn2)nc(NCCCO)n1 ZINC000329004434 202149609 /nfs/dbraw/zinc/14/96/09/202149609.db2.gz KSUAGEYWBGSQFV-UHFFFAOYSA-N 0 0 287.367 0.997 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)C(C)C)Cc2ccnn21 ZINC000575406787 359043837 /nfs/dbraw/zinc/04/38/37/359043837.db2.gz TUHUJJLOTIZPHG-NSHDSACASA-N 0 0 264.329 0.559 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(C(=O)c1ccoc1)C2 ZINC000585094757 359245808 /nfs/dbraw/zinc/24/58/08/359245808.db2.gz LINLMPMRPSXVRW-JTQLQIEISA-N 0 0 261.281 0.573 40 0 CCABRN CN1C[C@H](CO)CC12CN(C(=O)[C@H]1CCCS1)C2 ZINC000585093768 359246560 /nfs/dbraw/zinc/24/65/60/359246560.db2.gz FAMQIXYKJSGHSV-GHMZBOCLSA-N 0 0 270.398 0.407 40 0 CCABRN CC(C)C(=O)N1Cc2cncn2[C@H](C(=O)NCC2CC2)C1 ZINC000585096002 359247555 /nfs/dbraw/zinc/24/75/55/359247555.db2.gz XSKDEKLDJRCZAH-ZDUSSCGKSA-N 0 0 290.367 0.949 40 0 CCABRN CO[C@H]1CN(C(=O)c2cnc(C)nc2C)C[C@@H]1CC(N)=O ZINC000585278946 359259481 /nfs/dbraw/zinc/25/94/81/359259481.db2.gz XBJMIFXUVYUHTA-JQWIXIFHSA-N 0 0 292.339 0.056 40 0 CCABRN Cn1cnc(C(=O)N2CC[C@H]3[C@@H]2CC(=O)N3CC2CC2)n1 ZINC000585107664 359248951 /nfs/dbraw/zinc/24/89/51/359248951.db2.gz NGHMYXQOULOJDN-QWRGUYRKSA-N 0 0 289.339 0.041 40 0 CCABRN CO[C@@H]1CO[C@@]2(C1)CCCN(C(=O)Cc1ccn(C)n1)C2 ZINC000585103705 359249192 /nfs/dbraw/zinc/24/91/92/359249192.db2.gz YWYRHUJKOBLYCW-DZGCQCFKSA-N 0 0 293.367 0.759 40 0 CCABRN CCN1CCc2oc(C(=O)N[C@@H](C)COC)nc2C1 ZINC000585112580 359250524 /nfs/dbraw/zinc/25/05/24/359250524.db2.gz RLAFNPRPYGYBPX-VIFPVBQESA-N 0 0 267.329 0.817 40 0 CCABRN CNC(=O)C[C@@H]1CN(Cc2coc(C)n2)C[C@@H]1OC ZINC000585277867 359259608 /nfs/dbraw/zinc/25/96/08/359259608.db2.gz YMOLFZLYBWSSEJ-PWSUYJOCSA-N 0 0 267.329 0.566 40 0 CCABRN CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2ocnc2C)C1 ZINC000585278533 359259662 /nfs/dbraw/zinc/25/96/62/359259662.db2.gz UHRYPPASYQZPMG-CQSZACIVSA-N 0 0 295.339 0.870 40 0 CCABRN CC(=O)N1CCOC[C@@](O)(COc2cccc(C)c2)C1 ZINC000585269128 359255242 /nfs/dbraw/zinc/25/52/42/359255242.db2.gz KILJZRHQYBRLPR-OAHLLOKOSA-N 0 0 279.336 0.984 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2c[nH]nc2C)C1 ZINC000585275502 359256713 /nfs/dbraw/zinc/25/67/13/359256713.db2.gz FLSXCMCSVRXLKU-AWEZNQCLSA-N 0 0 294.355 0.211 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cnco1 ZINC000585276496 359257882 /nfs/dbraw/zinc/25/78/82/359257882.db2.gz PCLYRZDWUDUACN-CYBMUJFWSA-N 0 0 281.312 0.432 40 0 CCABRN CCn1cc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)cn1 ZINC000585276342 359258129 /nfs/dbraw/zinc/25/81/29/359258129.db2.gz GRUXOAXHXOTXOV-AWEZNQCLSA-N 0 0 294.355 0.400 40 0 CCABRN O=C(c1cncnc1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585288658 359261409 /nfs/dbraw/zinc/26/14/09/359261409.db2.gz GZRCJBWWWMAADH-ZDUSSCGKSA-N 0 0 261.281 0.441 40 0 CCABRN CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585290726 359261555 /nfs/dbraw/zinc/26/15/55/359261555.db2.gz VUCURMYTPWLMLB-AZTXLIBOSA-N 0 0 293.367 0.556 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)/C=C/c2cnn(C)c2)[C@H]1O ZINC000585289469 359262208 /nfs/dbraw/zinc/26/22/08/359262208.db2.gz HMYJENMTZYKUJS-MBWJUEOUSA-N 0 0 279.340 0.478 40 0 CCABRN CCCS(=O)(=O)N1CC[C@H]2O[C@@H](C(=O)NC)CC[C@H]21 ZINC000096065518 283447543 /nfs/dbraw/zinc/44/75/43/283447543.db2.gz NUQCIQIYFAGBMJ-GMTAPVOTSA-N 0 0 290.385 0.094 40 0 CCABRN CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000224194998 189740980 /nfs/dbraw/zinc/74/09/80/189740980.db2.gz CDVVAEMMJYSVQQ-UHFFFAOYSA-N 0 0 286.353 0.452 40 0 CCABRN O=C(NCc1cnn2c1CCCC2)c1ncccn1 ZINC000225611737 189759269 /nfs/dbraw/zinc/75/92/69/189759269.db2.gz GKYWILQZRUPWOJ-UHFFFAOYSA-N 0 0 257.297 0.939 40 0 CCABRN NC(=O)[C@]1(O)CCN(c2ncnc3c4ccccc4oc32)C1 ZINC000276463664 193342076 /nfs/dbraw/zinc/34/20/76/193342076.db2.gz NIBDPDXIWUSDRY-HNNXBMFYSA-N 0 0 298.302 0.803 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ocnc2C)Cc2ccnn21 ZINC000248025099 189943602 /nfs/dbraw/zinc/94/36/02/189943602.db2.gz KAMDIWZLOZKQCE-JTQLQIEISA-N 0 0 289.295 0.123 40 0 CCABRN CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@@]12O ZINC000248331111 189947361 /nfs/dbraw/zinc/94/73/61/189947361.db2.gz GRRDEVSJWVNFRW-VGKMCQHDSA-N 0 0 280.320 0.587 40 0 biogenic,in-vitro CCABRN CCc1nc(NC(C)=O)sc1S(=O)(=O)N(C)C ZINC000255187348 189996136 /nfs/dbraw/zinc/99/61/36/189996136.db2.gz CXFVWPAYAIWBBE-UHFFFAOYSA-N 0 0 277.371 0.914 40 0 CCABRN OCCn1ccc(NCc2cnn(CC(F)F)c2)n1 ZINC000256054092 190004926 /nfs/dbraw/zinc/00/49/26/190004926.db2.gz UXCZFOHKDRJVRG-UHFFFAOYSA-N 0 0 271.271 0.949 40 0 CCABRN Cn1nc(NCc2ccnn2C(F)F)cc1C(N)=O ZINC000256050980 190003925 /nfs/dbraw/zinc/00/39/25/190003925.db2.gz HGSAIRCNCLNPLN-UHFFFAOYSA-N 0 0 270.243 0.723 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@](C)(c2n[nH]cc2C)C1 ZINC000257233129 190016597 /nfs/dbraw/zinc/01/65/97/190016597.db2.gz GNYALWFGUAGBAQ-LLVKDONJSA-N 0 0 273.358 0.615 40 0 CCABRN CS(=O)(=O)NCc1cnc([C@H]2CCCCO2)nc1 ZINC000257224858 190015174 /nfs/dbraw/zinc/01/51/74/190015174.db2.gz FDSKAEZPVWVQHV-SNVBAGLBSA-N 0 0 271.342 0.767 40 0 CCABRN Cn1nccc1C(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257237094 190017595 /nfs/dbraw/zinc/01/75/95/190017595.db2.gz HFDWBUPUHYVSHX-NSHDSACASA-N 0 0 261.285 0.357 40 0 CCABRN O=C(c1cnccn1)N1CCO[C@@H](c2cnccn2)C1 ZINC000257242921 190018314 /nfs/dbraw/zinc/01/83/14/190018314.db2.gz IESQOJXQQQPUFG-GFCCVEGCSA-N 0 0 271.280 0.480 40 0 CCABRN CO[C@H]1CCN(C(=O)c2cnn(C)c2)C[C@@]12CCCO2 ZINC000257247436 190019613 /nfs/dbraw/zinc/01/96/13/190019613.db2.gz IZAGNNJJVYCEQK-JSGCOSHPSA-N 0 0 279.340 0.830 40 0 CCABRN Nc1nccnc1C[C@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000257281610 190026625 /nfs/dbraw/zinc/02/66/25/190026625.db2.gz OQCQZLBNXPJDOD-LLVKDONJSA-N 0 0 298.350 0.944 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)Cn2nc(C)cc2C)[C@H]1O ZINC000257269950 190024315 /nfs/dbraw/zinc/02/43/15/190024315.db2.gz MSCUKJRTQHBDFT-UMVBOHGHSA-N 0 0 295.383 0.935 40 0 CCABRN CC(=O)NCC(=O)N1CCC[C@@H](c2nc(C)c[nH]2)C1 ZINC000257298272 190029078 /nfs/dbraw/zinc/02/90/78/190029078.db2.gz RKZZHHPMXKEANL-LLVKDONJSA-N 0 0 264.329 0.560 40 0 CCABRN CC(=O)N1CCN(C)[C@H](C(=O)Nc2cccnc2)C1 ZINC000257297172 190029613 /nfs/dbraw/zinc/02/96/13/190029613.db2.gz RGEUWYPYUBWNDP-LBPRGKRZSA-N 0 0 262.313 0.183 40 0 CCABRN CCn1cc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cn1 ZINC000257320453 190033397 /nfs/dbraw/zinc/03/33/97/190033397.db2.gz VWXAKSJFGWSQIJ-AAEUAGOBSA-N 0 0 265.313 0.269 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(C)C ZINC000257336046 190036423 /nfs/dbraw/zinc/03/64/23/190036423.db2.gz YMXRCTNXJGMIIQ-CYBMUJFWSA-N 0 0 290.367 0.362 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2cccn2C)CCO1 ZINC000257340004 190036817 /nfs/dbraw/zinc/03/68/17/190036817.db2.gz ZECQKAUQEPHRSU-CYBMUJFWSA-N 0 0 265.313 0.002 40 0 CCABRN COCC(=O)N1CCC2(CCN(c3ncccn3)C2)CC1 ZINC000096046609 284779191 /nfs/dbraw/zinc/77/91/91/284779191.db2.gz DQDGDHVXHITESI-UHFFFAOYSA-N 0 0 290.367 0.942 40 0 CCABRN Cc1c(N(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C ZINC000000050864 169517875 /nfs/dbraw/zinc/51/78/75/169517875.db2.gz UYABSNNEIZNDBI-UHFFFAOYSA-N 0 0 295.364 0.880 40 0 CCABRN O=C1COc2ccccc2N1[C@@H]1CCS(=O)(=O)C1 ZINC000217342577 296341462 /nfs/dbraw/zinc/34/14/62/296341462.db2.gz AJUVEXBWSKPOII-SECBINFHSA-N 0 0 267.306 0.599 40 0 CCABRN CCN1CCCC2(CCN(C(=O)CNC(C)=O)CC2)C1=O ZINC000108529447 285193085 /nfs/dbraw/zinc/19/30/85/285193085.db2.gz WKRGZTJESAXPKL-UHFFFAOYSA-N 0 0 295.383 0.374 40 0 CCABRN COC(=O)c1ccc(N2CCN(C(C)=O)CC2)nc1 ZINC000072225627 256704143 /nfs/dbraw/zinc/70/41/43/256704143.db2.gz NGKDXFQTBCWMMX-UHFFFAOYSA-N 0 0 263.297 0.537 40 0 CCABRN CS(=O)(=O)C1(c2noc(CN)n2)CCCCC1 ZINC000096524319 256732144 /nfs/dbraw/zinc/73/21/44/256732144.db2.gz JWMFMAXKASMYQW-UHFFFAOYSA-N 0 0 259.331 0.732 40 0 CCABRN CCOC(=O)[C@]1(C)Oc2ccc(N)cc2NC1=O ZINC000072220817 256706793 /nfs/dbraw/zinc/70/67/93/256706793.db2.gz PWTSZGLBLCQLQC-GFCCVEGCSA-N 0 0 250.254 0.922 40 0 CCABRN CCOC(=O)[C@@H](C(=O)CC)[C@@H](COC)C(=O)OCC ZINC000001707725 388754517 /nfs/dbraw/zinc/75/45/17/388754517.db2.gz PZTGQENGIHOALM-MWLCHTKSSA-N 0 0 274.313 0.971 40 0 CCABRN CC[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)[O-] ZINC000008300510 388764678 /nfs/dbraw/zinc/76/46/78/388764678.db2.gz BGRIBUMYEYCVLW-SDDRHHMPSA-N 0 0 284.356 0.324 40 0 biogenic,in-vitro CCABRN COCC[NH2+][C@H](CC(=O)Nc1cc(C)ccc1O)C(=O)[O-] ZINC000010186463 388766518 /nfs/dbraw/zinc/76/65/18/388766518.db2.gz VFLIPJCDPQNXDM-LLVKDONJSA-N 0 0 296.323 0.718 40 0 CCABRN CCc1nn(CC(N)=O)c(=O)c2cc3ccsc3n21 ZINC000012114257 388778381 /nfs/dbraw/zinc/77/83/81/388778381.db2.gz WZNUARRTZWIYPC-UHFFFAOYSA-N 0 0 276.321 0.758 40 0 CCABRN O=C(c1ccccc1)c1cc[n+](-c2c([O-])c(=O)c2=O)cc1 ZINC000026329907 388821713 /nfs/dbraw/zinc/82/17/13/388821713.db2.gz COEJIRVFBAEHAJ-UHFFFAOYSA-O 0 0 280.259 0.496 40 0 CCABRN Cc1nnc(NC(=O)N[C@H]2CCS(=O)(=O)C2)s1 ZINC000043407784 388869001 /nfs/dbraw/zinc/86/90/01/388869001.db2.gz WTZCHBNSDKKGKC-LURJTMIESA-N 0 0 276.343 0.155 40 0 CCABRN COC(=O)CC[C@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O ZINC000043898781 388870628 /nfs/dbraw/zinc/87/06/28/388870628.db2.gz RUDVTXZKYPJLFH-SAXRGWBVSA-N 0 0 266.293 0.802 40 0 in-vitro CCABRN CCOC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000047647253 388881691 /nfs/dbraw/zinc/88/16/91/388881691.db2.gz PXRKFLWXLJNMQR-SNVBAGLBSA-N 0 0 256.302 0.466 40 0 CCABRN NS(=O)(=O)c1cncc(Cl)c1N1CCCC1 ZINC000072210707 388960809 /nfs/dbraw/zinc/96/08/09/388960809.db2.gz DWFKQGLKARVFDD-UHFFFAOYSA-N 0 0 261.734 0.983 40 0 CCABRN OCCc1cc([C@@H]2CN(c3ncccn3)CCO2)[nH]n1 ZINC000072380868 388961969 /nfs/dbraw/zinc/96/19/69/388961969.db2.gz DXVCQTAVEZIOQK-LBPRGKRZSA-N 0 0 275.312 0.312 40 0 CCABRN COc1cc(C[NH2+]CCOCCO)ccc1OCC(=O)[O-] ZINC000062716911 388938674 /nfs/dbraw/zinc/93/86/74/388938674.db2.gz UWEYEGOMDKSSQY-UHFFFAOYSA-N 0 0 299.323 0.257 40 0 CCABRN COCCCNS(=O)(=O)c1sc(N)nc1C ZINC000068984791 388949318 /nfs/dbraw/zinc/94/93/18/388949318.db2.gz MIOJOEKHUJHETI-UHFFFAOYSA-N 0 0 265.360 0.349 40 0 CCABRN NC(=O)[C@H](NCCO)c1ccc(Br)cc1 ZINC000070453692 388955563 /nfs/dbraw/zinc/95/55/63/388955563.db2.gz FNKMASUJKUVOHN-SECBINFHSA-N 0 0 273.130 0.557 40 0 CCABRN CCCS(=O)(=O)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096182467 389048335 /nfs/dbraw/zinc/04/83/35/389048335.db2.gz FJKKCVZUFBRFJU-TXEJJXNPSA-N 0 0 296.396 0.584 40 0 CCABRN COCC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096184845 389048503 /nfs/dbraw/zinc/04/85/03/389048503.db2.gz NHRGSMQZZKDGNL-MNOVXSKESA-N 0 0 262.313 0.303 40 0 CCABRN COC[C@H]1Cn2ccnc2CN(C(=O)N2CCOCC2)C1 ZINC000096187789 389048506 /nfs/dbraw/zinc/04/85/06/389048506.db2.gz KBAMOQLQSSGVNX-LBPRGKRZSA-N 0 0 294.355 0.414 40 0 CCABRN CCOCC(=O)N1CCn2cc(CN(C)C)nc2C1 ZINC000096197176 389049871 /nfs/dbraw/zinc/04/98/71/389049871.db2.gz JYQUWFPYSYJPTK-UHFFFAOYSA-N 0 0 266.345 0.323 40 0 CCABRN Cn1cccc1C(=O)N1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000096202614 389051494 /nfs/dbraw/zinc/05/14/94/389051494.db2.gz SCOSNNJPEDFJFM-UHFFFAOYSA-N 0 0 297.380 0.133 40 0 CCABRN CNC(=O)C[C@H]1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2O1 ZINC000096217944 389053169 /nfs/dbraw/zinc/05/31/69/389053169.db2.gz HWUOXVOYWOZYCW-HBNTYKKESA-N 0 0 292.339 0.215 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@]12CCN(C(=O)c1ccnnc1)C2 ZINC000096228631 389054331 /nfs/dbraw/zinc/05/43/31/389054331.db2.gz POCNNHXQDMPWTE-RISCZKNCSA-N 0 0 274.324 0.417 40 0 CCABRN O=C(c1ccc[nH]1)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096245045 389055921 /nfs/dbraw/zinc/05/59/21/389055921.db2.gz PFRFSYFFMVZPDY-NEPJUHHUSA-N 0 0 273.336 0.955 40 0 CCABRN CC[C@@H](C)N(C)C(=O)c1nc2c(o1)CN(CCO)C2 ZINC000096254376 389056851 /nfs/dbraw/zinc/05/68/51/389056851.db2.gz KEHFZQNBEZCEHZ-SECBINFHSA-N 0 0 267.329 0.853 40 0 CCABRN CCOCC(=O)N1CCc2ccc(=O)n(C)c2CC1 ZINC000096260679 389057735 /nfs/dbraw/zinc/05/77/35/389057735.db2.gz JXMBPHSDDJUWNU-UHFFFAOYSA-N 0 0 264.325 0.349 40 0 CCABRN O=C(COc1ccccc1)NC[C@H]1Cn2ccnc2CO1 ZINC000096296234 389058700 /nfs/dbraw/zinc/05/87/00/389058700.db2.gz CTZYDCYOKNDBFJ-ZDUSSCGKSA-N 0 0 287.319 0.977 40 0 biogenic,in-vitro CCABRN CS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(Cl)cc1 ZINC000096521801 389064033 /nfs/dbraw/zinc/06/40/33/389064033.db2.gz FQVKUWCAWJRTSC-UWVGGRQHSA-N 0 0 264.730 0.779 40 0 CCABRN COCOCOCOCOCOCOCOCOC ZINC000098181711 389070373 /nfs/dbraw/zinc/07/03/73/389070373.db2.gz KGCHCZLEIBUSBO-UHFFFAOYSA-N 0 0 286.277 0.055 40 0 CCABRN COc1ccc([C@@H](N)c2nc(Cn3cncn3)n[nH]2)cc1 ZINC000095533689 389042014 /nfs/dbraw/zinc/04/20/14/389042014.db2.gz QGCXKEDBPWPQEK-GFCCVEGCSA-N 0 0 285.311 0.501 40 0 CCABRN CN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096077118 389044605 /nfs/dbraw/zinc/04/46/05/389044605.db2.gz XXRKSFCTWDTDDL-UHFFFAOYSA-N 0 0 275.356 0.219 40 0 CCABRN Cc1ncsc1CN1CCO[C@@](C)(C(N)=O)C1 ZINC000205681685 389130233 /nfs/dbraw/zinc/13/02/33/389130233.db2.gz BSXXYDDXZNLBCI-LLVKDONJSA-N 0 0 255.343 0.528 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1([NH3+])C(=O)[O-] ZINC000242701940 389202984 /nfs/dbraw/zinc/20/29/84/389202984.db2.gz WUCPINORLLIKAH-HOSYDEDBSA-N 0 0 287.312 0.508 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](CO)[C@H]1c1ccc2c(c1)OCO2 ZINC000252516671 389265350 /nfs/dbraw/zinc/26/53/50/389265350.db2.gz VWTSPLBFTNYQJR-GGZOMVNGSA-N 0 0 270.306 0.534 40 0 CCABRN Cc1cccc(CNC(=O)C(=O)NCCCO)c1 ZINC000408707012 389375309 /nfs/dbraw/zinc/37/53/09/389375309.db2.gz HRUVPBKLGAXZAK-UHFFFAOYSA-N 0 0 250.298 0.110 40 0 CCABRN CCNC(=O)C(=O)NCCOc1ccc(Cl)cc1 ZINC000059488433 262389605 /nfs/dbraw/zinc/38/96/05/262389605.db2.gz IPVMXHUFYDIWAB-UHFFFAOYSA-N 0 0 270.716 0.971 40 0 CCABRN COc1nc(-c2noc(C)n2)nc(N2CCCC2)n1 ZINC000001446084 169706078 /nfs/dbraw/zinc/70/60/78/169706078.db2.gz LRZDBJOTCZPEIY-UHFFFAOYSA-N 0 0 262.273 0.839 40 0 CCABRN CCOC(=O)C1(S(=O)(=O)CC)CCOCC1 ZINC000217925629 130764597 /nfs/dbraw/zinc/76/45/97/130764597.db2.gz INARQWLUWTXGMG-UHFFFAOYSA-N 0 0 250.316 0.533 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C1(CO)CO ZINC000218351092 286691815 /nfs/dbraw/zinc/69/18/15/286691815.db2.gz UOYVWLHGHNNNTM-CHWSQXEVSA-N 0 0 284.377 0.867 40 0 CCABRN O=C(CN1CC1)Nc1ccc(NC(=O)CN2CC2)cc1 ZINC000001705195 169746204 /nfs/dbraw/zinc/74/62/04/169746204.db2.gz SZOGORRKEMAODZ-UHFFFAOYSA-N 0 0 274.324 0.195 40 0 CCABRN CC12OC3(C)C4C(=O)OC1C1(C)OC4(C)C3C(=O)OC21 ZINC000001725688 169751204 /nfs/dbraw/zinc/75/12/04/169751204.db2.gz OUSIIGCGPFUYRM-UHFFFAOYSA-N 0 0 280.276 0.178 40 0 CCABRN Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](C)O ZINC000003072936 169853122 /nfs/dbraw/zinc/85/31/22/169853122.db2.gz QLPPVCNAYGZMPJ-JTQLQIEISA-N 0 0 250.298 0.739 40 0 CCABRN NC(=O)NC(=O)CCCCCCCCC(=O)NC(N)=O ZINC000004727000 170006660 /nfs/dbraw/zinc/00/66/60/170006660.db2.gz IMGDKCCXCHKOPK-UHFFFAOYSA-N 0 0 286.332 0.497 40 0 CCABRN COCCNC(=O)CN1C(=O)COc2ccc(C)cc21 ZINC000004970735 170046901 /nfs/dbraw/zinc/04/69/01/170046901.db2.gz OUAJRCSVYJZUAF-UHFFFAOYSA-N 0 0 278.308 0.483 40 0 CCABRN CCOC(=O)[C@@H]1NC(=O)[C@@H](C(=O)OCC)[C@@H]1C(C)C ZINC000005124388 170068563 /nfs/dbraw/zinc/06/85/63/170068563.db2.gz ZBEUZDNADGQUJO-LPEHRKFASA-N 0 0 271.313 0.499 40 0 CCABRN O=S1(=O)C[C@H](O)[C@@H](NC(=S)Nc2ccccc2)C1 ZINC000005672476 170126359 /nfs/dbraw/zinc/12/63/59/170126359.db2.gz DUQSANORCQADLA-UWVGGRQHSA-N 0 0 286.378 0.131 40 0 CCABRN CCc1ccccc1NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-] ZINC000006356448 170195325 /nfs/dbraw/zinc/19/53/25/170195325.db2.gz ARRZAIAQPHDAHB-GFCCVEGCSA-N 0 0 280.324 0.613 40 0 CCABRN Nc1nnnn1NCc1cccc(Br)c1 ZINC000006505655 170207936 /nfs/dbraw/zinc/20/79/36/170207936.db2.gz SUJBFBQYPDNMSP-UHFFFAOYSA-N 0 0 269.106 0.762 40 0 CCABRN CCOCCCNC(=O)C(=O)NCCc1ccccc1 ZINC000006957660 170258979 /nfs/dbraw/zinc/25/89/79/170258979.db2.gz HJUANKGEHHKBIE-UHFFFAOYSA-N 0 0 278.352 0.888 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1ccccc1 ZINC000006957672 170259031 /nfs/dbraw/zinc/25/90/31/170259031.db2.gz NZGPIIURGZDKFR-UHFFFAOYSA-N 0 0 264.325 0.846 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1F ZINC000007073702 170266497 /nfs/dbraw/zinc/26/64/97/170266497.db2.gz DVLMWYYFKXYECD-QMMMGPOBSA-N 0 0 254.261 0.651 40 0 CCABRN CCCCOc1ccc(NC(=O)C(=O)NCCO)cc1 ZINC000009232644 170367848 /nfs/dbraw/zinc/36/78/48/170367848.db2.gz IPUHJPFIHOTMDQ-UHFFFAOYSA-N 0 0 280.324 0.913 40 0 CCABRN COCCCNC(=O)C(=O)Nc1ccc(OC)cc1OC ZINC000009914869 170390768 /nfs/dbraw/zinc/39/07/68/170390768.db2.gz PYEBMVZNRKLNKM-UHFFFAOYSA-N 0 0 296.323 0.795 40 0 CCABRN CCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 ZINC000010041680 170396669 /nfs/dbraw/zinc/39/66/69/170396669.db2.gz MVKHLJZZHGHIMX-VIFPVBQESA-N 0 0 256.327 0.490 40 0 CCABRN CCCSc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000013284626 170542336 /nfs/dbraw/zinc/54/23/36/170542336.db2.gz RFPGEDDGVUAZQE-UHFFFAOYSA-N 0 0 254.315 0.462 40 0 CCABRN COC(=O)Cc1cc(O)c(CC(=O)OC)cc1O ZINC000019075648 170752157 /nfs/dbraw/zinc/75/21/57/170752157.db2.gz STRMOTZPJWIMQQ-UHFFFAOYSA-N 0 0 254.238 0.529 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n([C@H](C)C(N)=O)n2)s1 ZINC000019217462 170754861 /nfs/dbraw/zinc/75/48/61/170754861.db2.gz ZEAWCNPBULEJBO-SSDOTTSWSA-N 0 0 278.337 0.909 40 0 CCABRN Cc1nn(C)cc1[C@H](C)NS(=O)(=O)c1cnn(C)c1 ZINC000019656196 170833795 /nfs/dbraw/zinc/83/37/95/170833795.db2.gz GNTDRZBMPKFLNP-VIFPVBQESA-N 0 0 283.357 0.502 40 0 CCABRN NNc1nnc(SCC(=O)Nc2ccccc2)n1N ZINC000020523269 171236015 /nfs/dbraw/zinc/23/60/15/171236015.db2.gz VDCYJUIYXAKKPZ-UHFFFAOYSA-N 0 0 279.329 0.008 40 0 CCABRN CCn1cc(C(=O)NCCO)c(=O)c2ccccc21 ZINC000022234355 171380241 /nfs/dbraw/zinc/38/02/41/171380241.db2.gz XUODZZWAGBNZRD-UHFFFAOYSA-N 0 0 260.293 0.744 40 0 CCABRN CN(C)C(=O)CN(c1ccccc1F)S(C)(=O)=O ZINC000022273514 171383680 /nfs/dbraw/zinc/38/36/80/171383680.db2.gz HBVIICIUFYRMBI-UHFFFAOYSA-N 0 0 274.317 0.680 40 0 CCABRN COc1ccc(CNC(=O)[C@@H](C)N2CCN(C)CC2)cc1 ZINC000022585760 171393063 /nfs/dbraw/zinc/39/30/63/171393063.db2.gz SVAGJNILYGQJNR-CYBMUJFWSA-N 0 0 291.395 0.947 40 0 CCABRN COc1cccc2c(O)c(C(=O)NCCO)cnc12 ZINC000035289332 172106039 /nfs/dbraw/zinc/10/60/39/172106039.db2.gz ZLBKBQODMOQKRP-UHFFFAOYSA-N 0 0 262.265 0.259 40 0 CCABRN [NH3+][C@@]1(C(=O)[O-])CCN(C(=O)OCc2ccccc2)C1 ZINC000039952251 174177059 /nfs/dbraw/zinc/17/70/59/174177059.db2.gz UBVGVSVKBDKJFJ-ZDUSSCGKSA-N 0 0 264.281 0.811 40 0 CCABRN O=C([O-])[C@]1(NC(=O)OCc2ccccc2)CC[NH2+]C1 ZINC000039952253 174177177 /nfs/dbraw/zinc/17/71/77/174177177.db2.gz MVXFRDRNBKMXEP-ZDUSSCGKSA-N 0 0 264.281 0.730 40 0 CCABRN NC(=O)Cc1ccc(NC(=O)CN2CCCC2=O)cc1 ZINC000046294962 175395870 /nfs/dbraw/zinc/39/58/70/175395870.db2.gz OAYQJMRADDMGGV-UHFFFAOYSA-N 0 0 275.308 0.275 40 0 CCABRN COCC(=O)N[C@H]1CCCN(c2ncccn2)CC1 ZINC000072351154 176374081 /nfs/dbraw/zinc/37/40/81/176374081.db2.gz YGEAUJOPMBPXQW-NSHDSACASA-N 0 0 264.329 0.598 40 0 CCABRN Cn1ccnc1CNC(=O)[C@@H]1CCN(c2ncccn2)C1 ZINC000072352823 176374438 /nfs/dbraw/zinc/37/44/38/176374438.db2.gz SMMLZUSQWHQZKA-LLVKDONJSA-N 0 0 286.339 0.353 40 0 CCABRN CNc1nccnc1[C@H]1CCCN1C(=O)COC ZINC000072357164 176376171 /nfs/dbraw/zinc/37/61/71/176376171.db2.gz GEFVVOVBHCCVRP-SECBINFHSA-N 0 0 250.302 0.828 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2cnccn2)C1 ZINC000072364570 176379468 /nfs/dbraw/zinc/37/94/68/176379468.db2.gz WTFVVCLIOACDQW-SNVBAGLBSA-N 0 0 293.352 0.768 40 0 CCABRN CN(C)C(=O)[C@H]1CCCN(Cc2nccn2C)C1 ZINC000072368067 176382629 /nfs/dbraw/zinc/38/26/29/176382629.db2.gz CQPOALPIJKDODP-NSHDSACASA-N 0 0 250.346 0.720 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)CCc2ccc(F)cc2)CCO1 ZINC000072378275 176385994 /nfs/dbraw/zinc/38/59/94/176385994.db2.gz ZBIVJYHJIXJQRP-OAHLLOKOSA-N 0 0 294.326 0.861 40 0 CCABRN CNC(=O)c1cccc([C@H]2CCCN(C(=O)CO)C2)n1 ZINC000072380845 176387118 /nfs/dbraw/zinc/38/71/18/176387118.db2.gz IFMCOUABFDWOJO-JTQLQIEISA-N 0 0 277.324 0.140 40 0 CCABRN O=C(c1cccnc1)N1CC[C@@H](c2cc(CCO)n[nH]2)C1 ZINC000072385202 176389358 /nfs/dbraw/zinc/38/93/58/176389358.db2.gz PLEIPDVNMHGNNN-GFCCVEGCSA-N 0 0 286.335 0.969 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCN(C(=O)CN2CCOCC2)C1 ZINC000072385595 176390379 /nfs/dbraw/zinc/39/03/79/176390379.db2.gz HLCUXTGXEUWLTR-LBPRGKRZSA-N 0 0 278.356 0.366 40 0 CCABRN CNc1cc([C@@H]2CCN2S(C)(=O)=O)nc(C)n1 ZINC000072387465 176392742 /nfs/dbraw/zinc/39/27/42/176392742.db2.gz LZNIIXGHMLZJEY-VIFPVBQESA-N 0 0 256.331 0.533 40 0 CCABRN O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(CO)C=C[C@@H]2O1 ZINC000222191256 544819068 /nfs/dbraw/zinc/81/90/68/544819068.db2.gz KZLYJYOGHUSRFA-ASHKBJFXSA-N 0 0 271.272 0.492 40 0 CCABRN COCCO[C@H]1COCC[C@@H]1NC(=O)N1CCCCO1 ZINC000332715707 545031887 /nfs/dbraw/zinc/03/18/87/545031887.db2.gz HELFAIQZBXACMV-RYUDHWBXSA-N 0 0 288.344 0.544 40 0 CCABRN C[C@H]1C(=O)N(C)CCN1C(=O)c1ccccc1-n1ccnn1 ZINC000188619624 262327695 /nfs/dbraw/zinc/32/76/95/262327695.db2.gz SEDYILAHSSLMON-NSHDSACASA-N 0 0 299.334 0.570 40 0 CCABRN CCOC(=N)n1c2ccccc2n(C2=NCCN2)c1=O ZINC000005827961 276272254 /nfs/dbraw/zinc/27/22/54/276272254.db2.gz DUIWRNXSGKMQSA-UHFFFAOYSA-N 0 0 273.296 0.430 40 0 CCABRN CCN1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21 ZINC000306129871 276393424 /nfs/dbraw/zinc/39/34/24/276393424.db2.gz IPFWTJGFUMLWPW-RYUDHWBXSA-N 0 0 278.356 0.355 40 0 CCABRN COC(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003846647 277067675 /nfs/dbraw/zinc/06/76/75/277067675.db2.gz IVQSOAZGMDDUCN-ZETCQYMHSA-N 0 0 254.286 0.059 40 0 CCABRN CC(=O)OC[C@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1 ZINC000102921125 277093449 /nfs/dbraw/zinc/09/34/49/277093449.db2.gz CJGFOSCWUPZHBY-MRVPVSSYSA-N 0 0 283.280 0.392 40 0 CCABRN COCCN1C[C@H]2C[C@@H](C(=O)N3CCCC3)[C@@H](C1)O2 ZINC000247823563 277228022 /nfs/dbraw/zinc/22/80/22/277228022.db2.gz DXHIWANSKMESFO-JHJVBQTASA-N 0 0 268.357 0.345 40 0 CCABRN CO[C@H]1CSC2(CN(c3ccc4nncn4n3)C2)C1 ZINC000247847838 277345447 /nfs/dbraw/zinc/34/54/47/277345447.db2.gz NKXULDOKSLJACQ-SECBINFHSA-N 0 0 277.353 0.835 40 0 CCABRN CCN1CC2(CCC1=O)CCN(S(C)(=O)=O)CC2 ZINC000108531688 279256064 /nfs/dbraw/zinc/25/60/64/279256064.db2.gz HMXNRSHVAOHVIP-UHFFFAOYSA-N 0 0 274.386 0.671 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096055859 280015717 /nfs/dbraw/zinc/01/57/17/280015717.db2.gz JKMAVPUUKDWJRP-WDEREUQCSA-N 0 0 282.369 0.479 40 0 CCABRN O=c1/c(=C\c2ccc(Br)o2)sc2n1CCN=2 ZINC000005372430 280385247 /nfs/dbraw/zinc/38/52/47/280385247.db2.gz ANJTWLKJRPJLLK-FNORWQNLSA-N 0 0 299.149 0.727 40 0 CCABRN CN1CC[C@]2(CCCN(C(=O)[C@H]3CCOC3)CC2)C1=O ZINC000108536209 290245963 /nfs/dbraw/zinc/24/59/63/290245963.db2.gz ZVBZHUGCFCAHKR-WFASDCNBSA-N 0 0 280.368 0.884 40 0 CCABRN Cc1nc2ncc(C(=O)N3CCOCC3)c(C)n2n1 ZINC000010382337 293556870 /nfs/dbraw/zinc/55/68/70/293556870.db2.gz YPSLPZROPMRNOD-UHFFFAOYSA-N 0 0 261.285 0.214 40 0 CCABRN NC(=O)CCc1cccc([C@H]2CCC[N@H+](CC(=O)[O-])C2)n1 ZINC000072366614 295042872 /nfs/dbraw/zinc/04/28/72/295042872.db2.gz CBGUEHRRYSRYMK-NSHDSACASA-N 0 0 291.351 0.764 40 0 CCABRN Nc1ccc(Br)c(S(N)(=O)=O)c1 ZINC000083577112 295350294 /nfs/dbraw/zinc/35/02/94/295350294.db2.gz RQORKUKDEPBSFV-UHFFFAOYSA-N 0 0 251.105 0.679 40 0 CCABRN Nc1nn(-c2ccc(S(N)(=O)=O)cc2)nc1Cl ZINC000005770161 295375678 /nfs/dbraw/zinc/37/56/78/295375678.db2.gz KRZDDVGCQXDQRN-UHFFFAOYSA-N 0 0 273.705 0.150 40 0 CCABRN CS(=O)(=O)N1CCC[C@@]12CCCN(c1ncccn1)C2 ZINC000096215119 295520228 /nfs/dbraw/zinc/52/02/28/295520228.db2.gz QBLQUKBOELLEAC-CYBMUJFWSA-N 0 0 296.396 0.871 40 0 CCABRN O=C(C[C@H]1N[C@H]2CCCC[C@H]2NC1=O)NC1CC1 ZINC000095117670 295550667 /nfs/dbraw/zinc/55/06/67/295550667.db2.gz NJUAPHDAYSTOMW-HBNTYKKESA-N 0 0 251.330 0.054 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218525272 295550725 /nfs/dbraw/zinc/55/07/25/295550725.db2.gz XJTYOEJIKVMSHZ-NGZCFLSTSA-N 0 0 289.740 0.633 40 0 CCABRN CSCC(=O)N1CCC[C@]2(CCNC2=O)CC1 ZINC000108533309 295584597 /nfs/dbraw/zinc/58/45/97/295584597.db2.gz SOHAKXCXWUJPQZ-LBPRGKRZSA-N 0 0 256.371 0.868 40 0 CCABRN O=C1[C@@H](CN2CCOCC2)CCC[C@@H]1CN1CCOCC1 ZINC000031842040 304697032 /nfs/dbraw/zinc/69/70/32/304697032.db2.gz NKTBQZYCBJWBDL-HUUCEWRRSA-N 0 0 296.411 0.636 40 0 CCABRN O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1c1cncnc1 ZINC000096053653 304718324 /nfs/dbraw/zinc/71/83/24/304718324.db2.gz FVJAOYMELRRFOG-JQWIXIFHSA-N 0 0 282.307 0.366 40 0 CCABRN Cn1cc(C(=O)N2CCOC[C@H]2c2cc[nH]n2)cn1 ZINC000257301857 302907272 /nfs/dbraw/zinc/90/72/72/302907272.db2.gz SAGGJNPKZRAKNO-NSHDSACASA-N 0 0 261.285 0.357 40 0 CCABRN NC(=O)c1c[nH]nc1[C@H]1CCCN1C(=O)C1CCOCC1 ZINC000072388664 303350461 /nfs/dbraw/zinc/35/04/61/303350461.db2.gz UWNKJCQYDIXMLQ-LLVKDONJSA-N 0 0 292.339 0.599 40 0 CCABRN O=S1(=O)CC(c2ccccc2)(N2CCOCC2)C1 ZINC000031760202 304783916 /nfs/dbraw/zinc/78/39/16/304783916.db2.gz ZVIGTLDCFXHLNL-UHFFFAOYSA-N 0 0 267.350 0.643 40 0 CCABRN CCN1CCOC(=O)[C@@H]1CC(=O)NCc1ccccc1 ZINC000054670562 521702468 /nfs/dbraw/zinc/70/24/68/521702468.db2.gz XFFUZTVVSJBHAO-ZDUSSCGKSA-N 0 0 276.336 0.940 40 0 CCABRN COc1cc(C(N)=O)ccc1OCC(=O)NC1CC1 ZINC000226360785 522180872 /nfs/dbraw/zinc/18/08/72/522180872.db2.gz OZKYFOQZYIJREK-UHFFFAOYSA-N 0 0 264.281 0.452 40 0 CCABRN COCCn1c(NN)nc2cc(OC)c(OC)cc2c1=O ZINC000408712737 230408321 /nfs/dbraw/zinc/40/83/21/230408321.db2.gz MFFBSPYTNRFZRQ-UHFFFAOYSA-N 0 0 294.311 0.346 40 0 CCABRN C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCN1CCOCC1 ZINC000170367662 230395232 /nfs/dbraw/zinc/39/52/32/230395232.db2.gz PNYYCUMPWNVFKM-STQMWFEESA-N 0 0 297.399 0.130 40 0 CCABRN CC(=O)CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CC(C)=O ZINC000095863290 185030217 /nfs/dbraw/zinc/03/02/17/185030217.db2.gz HDTJSSDBVGFAIH-RYUDHWBXSA-N 0 0 282.340 0.488 40 0 CCABRN CCOC[C@H]1CN(S(=O)(=O)CC)Cc2cnn(C)c21 ZINC000096060101 185081418 /nfs/dbraw/zinc/08/14/18/185081418.db2.gz LTVNZMALRQDPJD-LLVKDONJSA-N 0 0 287.385 0.706 40 0 CCABRN COC[C@@H]1CN(Cc2cnn(C)c2)Cc2cn(C)nc21 ZINC000096059806 185081909 /nfs/dbraw/zinc/08/19/09/185081909.db2.gz IXQCPEGIYLFKRX-ZDUSSCGKSA-N 0 0 275.356 0.899 40 0 CCABRN O=C1[C@H]2CN(c3cnccn3)C[C@H]2CN1CC1CC1 ZINC000096080647 185091152 /nfs/dbraw/zinc/09/11/52/185091152.db2.gz JEMWCBYQUJOBNW-RYUDHWBXSA-N 0 0 258.325 0.781 40 0 CCABRN CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)NCC1CC1 ZINC000096113059 185101467 /nfs/dbraw/zinc/10/14/67/185101467.db2.gz BNDBBHOCNLCVEX-NSHDSACASA-N 0 0 267.373 0.502 40 0 biogenic,in-vitro CCABRN Cc1ccc(N2CCO[C@H]3CN(C(=O)N(C)C)C[C@H]32)nn1 ZINC000096054422 349616688 /nfs/dbraw/zinc/61/66/88/349616688.db2.gz ZROJVUCVRXDQIY-NEPJUHHUSA-N 0 0 291.355 0.356 40 0 CCABRN CCOCC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1 ZINC000096081497 349617714 /nfs/dbraw/zinc/61/77/14/349617714.db2.gz ZAHNZLARCFFIQH-QWHCGFSZSA-N 0 0 290.367 0.798 40 0 CCABRN CSCC(=O)N1CCC2(CCC(=O)NC2)CC1 ZINC000108532512 349748034 /nfs/dbraw/zinc/74/80/34/349748034.db2.gz GIAQFPCMGSAMOW-UHFFFAOYSA-N 0 0 256.371 0.868 40 0 CCABRN CNC(=O)[C@H]1CCC[C@@]12CCN(S(=O)(=O)C1CC1)C2 ZINC000108528941 349748119 /nfs/dbraw/zinc/74/81/19/349748119.db2.gz KIVWPGFXSIYTQH-YPMHNXCESA-N 0 0 286.397 0.717 40 0 CCABRN CCCCC[C@@H](CC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000113599125 349816827 /nfs/dbraw/zinc/81/68/27/349816827.db2.gz UZTJHMFXKSHSMS-YOVYLDAJSA-N 0 0 292.372 0.162 40 0 biogenic,in-vitro CCABRN O=C1OC[C@]2(CO)COC[C@H](Cc3ccccc3)N12 ZINC000306145823 201846603 /nfs/dbraw/zinc/84/66/03/201846603.db2.gz ROGPGZMMPWOVDG-JSGCOSHPSA-N 0 0 263.293 0.811 40 0 CCABRN O=C1NC[C@H]2CN(Cc3ccncc3F)CCN12 ZINC000085436151 179062569 /nfs/dbraw/zinc/06/25/69/179062569.db2.gz WOKNOINYGJTINX-JTQLQIEISA-N 0 0 250.277 0.430 40 0 biogenic,in-vitro CCABRN CS(=O)(=O)N1CCOC[C@H](Oc2cccnc2)C1 ZINC000085435965 179063080 /nfs/dbraw/zinc/06/30/80/179063080.db2.gz NMAWNDDUKWDLDZ-LLVKDONJSA-N 0 0 272.326 0.121 40 0 biogenic,in-vitro CCABRN COc1cccc(NC(=O)N2CCN3C(=O)NC[C@H]3C2)c1 ZINC000085436053 179063098 /nfs/dbraw/zinc/06/30/98/179063098.db2.gz ZKUAIZPUBYMINC-NSHDSACASA-N 0 0 290.323 0.937 40 0 biogenic,in-vitro CCABRN COc1cccc(OCC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 ZINC000085468914 179074150 /nfs/dbraw/zinc/07/41/50/179074150.db2.gz JTEUVKCZUGWGPI-JTNHKYCSSA-N 0 0 295.335 0.322 40 0 CCABRN Cc1c(CCO)sc(=O)n1Cc1cnc(C)nc1N ZINC000000002152 347936447 /nfs/dbraw/zinc/93/64/47/347936447.db2.gz VXCONGLPCAPYEU-UHFFFAOYSA-N 0 0 280.353 0.482 40 0 in-vitro CCABRN CN1C(=O)[C@@H]2C=CC=C[C@H]2N=C1SCC(N)=O ZINC000000133767 347939813 /nfs/dbraw/zinc/93/98/13/347939813.db2.gz UDAVWKPKVIIHEU-HTQZYQBOSA-N 0 0 251.311 0.144 40 0 CCABRN Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](CO)O1 ZINC000001614293 347958979 /nfs/dbraw/zinc/95/89/79/347958979.db2.gz FNLILOONPKMGST-NTSWFWBYSA-N 0 0 269.692 0.732 40 0 in-vivo CCABRN O=C1C=CC(=O)N1CCCCCN1C(=O)C=CC1=O ZINC000001724693 347961521 /nfs/dbraw/zinc/96/15/21/347961521.db2.gz XNMVBFGQPBLPKO-UHFFFAOYSA-N 0 0 262.265 0.007 40 0 CCABRN CCCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001712835 347961541 /nfs/dbraw/zinc/96/15/41/347961541.db2.gz FUNCYCMWCLFVOU-UHFFFAOYSA-N 0 0 280.328 0.540 40 0 CCABRN CSCCNC(=O)CS(=O)(=O)c1ccc(N)cc1 ZINC000001726544 347961551 /nfs/dbraw/zinc/96/15/51/347961551.db2.gz IDCLLRIWBBVAEE-UHFFFAOYSA-N 0 0 288.394 0.522 40 0 CCABRN COC(=O)/C=C/C(=O)N[C@@H](O)C(Cl)(Cl)Cl ZINC000001733710 347961766 /nfs/dbraw/zinc/96/17/66/347961766.db2.gz DPHHDAOPRCIKPL-SZKDQXIBSA-N 0 0 276.503 0.520 40 0 CCABRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000002556667 347969097 /nfs/dbraw/zinc/96/90/97/347969097.db2.gz QJKMCQRFHJRIPU-XDTLVQLUSA-N 0 0 294.351 0.878 40 0 endogenous,in-vitro CCABRN COC(=O)CSc1nc(C)cc(N2CCOCC2)n1 ZINC000002710321 347971713 /nfs/dbraw/zinc/97/17/13/347971713.db2.gz WEQDZQLGVCETHA-UHFFFAOYSA-N 0 0 283.353 0.887 40 0 CCABRN Cc1cc(C(F)F)nn1CC(=O)NN1CCOCC1 ZINC000002778752 347972338 /nfs/dbraw/zinc/97/23/38/347972338.db2.gz PDODQQOAYHTNLX-UHFFFAOYSA-N 0 0 274.271 0.493 40 0 CCABRN CS(=O)(=O)N(CCc1ccccc1)CC(=O)NC1CC1 ZINC000000574519 347950707 /nfs/dbraw/zinc/95/07/07/347950707.db2.gz LMHCRANESQGFLX-UHFFFAOYSA-N 0 0 296.392 0.769 40 0 CCABRN O=C(CSc1nc[nH]n1)CSc1nc[nH]n1 ZINC000013571460 348027644 /nfs/dbraw/zinc/02/76/44/348027644.db2.gz DHMUHDHLFBVZHC-UHFFFAOYSA-N 0 0 256.316 0.376 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000004121652 347989037 /nfs/dbraw/zinc/98/90/37/347989037.db2.gz PTRCHJYTVZWXFU-OXJKWZBOSA-N 0 0 289.262 0.631 40 0 CCABRN CCOC(=O)CN/C=C(\C=NNC(N)=O)c1ccccc1 ZINC000004266227 347992541 /nfs/dbraw/zinc/99/25/41/347992541.db2.gz RXXUJYDJGLAZBF-LZVGRGQCSA-N 0 0 290.323 0.834 40 0 CCABRN CC(C)Cc1c(N)[nH]c(NCCC[C@@H]([NH3+])C(=O)[O-])nc1=O ZINC000004633117 347999412 /nfs/dbraw/zinc/99/94/12/347999412.db2.gz BVEJPIWWMOWUNG-SECBINFHSA-N 0 0 297.359 0.155 40 0 CCABRN Cc1ccc(S(=O)(=O)NN2CCN(C)CC2)cc1 ZINC000005545657 348001730 /nfs/dbraw/zinc/00/17/30/348001730.db2.gz PQGQDKKMWVIXAX-UHFFFAOYSA-N 0 0 269.370 0.436 40 0 CCABRN COC(=O)CN1C(=O)/C(=C/c2ccco2)N(C)C1=S ZINC000008091461 348010305 /nfs/dbraw/zinc/01/03/05/348010305.db2.gz HEHKYBYWHNWRBN-TWGQIWQCSA-N 0 0 280.305 0.852 40 0 CCABRN CCn1cncc1C(=O)N1CCC[C@]1(C)C(=O)N(C)C ZINC000019746483 348068089 /nfs/dbraw/zinc/06/80/89/348068089.db2.gz ZZSJSARCTGLZID-CQSZACIVSA-N 0 0 278.356 0.986 40 0 CCABRN NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1 ZINC000016922797 348050972 /nfs/dbraw/zinc/05/09/72/348050972.db2.gz BPHLTLXWLVICLX-CYBMUJFWSA-N 0 0 285.303 0.614 40 0 CCABRN NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1cnc2ccccc2c1 ZINC000017176136 348053536 /nfs/dbraw/zinc/05/35/36/348053536.db2.gz SMEWQUBQICFZMJ-AAEUAGOBSA-N 0 0 285.303 0.296 40 0 CCABRN O=c1[nH]c(CN2CCC[C@H](O)C2)nc2ccccc21 ZINC000019375861 348060648 /nfs/dbraw/zinc/06/06/48/348060648.db2.gz JMVAPRGFYZAKJC-JTQLQIEISA-N 0 0 259.309 0.880 40 0 CCABRN CNS(=O)(=O)c1cccc(C(=O)NCC(C)C)c1 ZINC000028493328 348106723 /nfs/dbraw/zinc/10/67/23/348106723.db2.gz QEWJJICHSZGADB-UHFFFAOYSA-N 0 0 270.354 0.981 40 0 CCABRN Cc1ccc(NC(=O)C[C@@H](NCC[NH3+])C(=O)[O-])cc1 ZINC000039403915 348229825 /nfs/dbraw/zinc/22/98/25/348229825.db2.gz YMCMESUQAMSJMB-LLVKDONJSA-N 0 0 265.313 0.325 40 0 CCABRN COC(=O)c1cc(N)ccc1Sc1nncn1N ZINC000070462456 348890761 /nfs/dbraw/zinc/89/07/61/348890761.db2.gz CNSWVDOGTJQYFY-UHFFFAOYSA-N 0 0 265.298 0.512 40 0 CCABRN CCOC(=O)Cc1c(C)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] ZINC000089261939 349380663 /nfs/dbraw/zinc/38/06/63/349380663.db2.gz XYKYQTACLADPKR-UHFFFAOYSA-N 0 0 292.291 0.529 40 0 CCABRN CCOC(=O)N1CCN(C=C2SC(=O)NC2=O)CC1 ZINC000618255052 365959757 /nfs/dbraw/zinc/95/97/57/365959757.db2.gz OJXVYBHIPUZQTK-FPLPWBNLSA-N 0 0 285.325 0.585 40 0 CCABRN COc1cccc(-c2n[nH]c(=S)n(N)c2=O)c1 ZINC000145176279 350465151 /nfs/dbraw/zinc/46/51/51/350465151.db2.gz VCVRFUJFFQPYFV-UHFFFAOYSA-N 0 0 250.283 0.690 40 0 CCABRN CC(=O)NC[C@@]1(COc2ccccc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430578 186174455 /nfs/dbraw/zinc/17/44/55/186174455.db2.gz VTMMMUGGDUIQNA-QDMKHBRRSA-N 0 0 279.336 0.704 40 0 biogenic,in-vitro CCABRN O=CN(CCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000217392986 351947932 /nfs/dbraw/zinc/94/79/32/351947932.db2.gz WKJMBRLDOKNTFN-CYBMUJFWSA-N 0 0 267.350 0.875 40 0 CCABRN Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C(=O)C2 ZINC000216207890 351940050 /nfs/dbraw/zinc/94/00/50/351940050.db2.gz RUNPOBQSIRWWAJ-NSHDSACASA-N 0 0 260.293 0.973 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](O)[C@@H]1O ZINC000225505573 352007392 /nfs/dbraw/zinc/00/73/92/352007392.db2.gz ZXWDZZCKWFXNAJ-STRQVWJDSA-N 0 0 298.314 0.704 40 0 biogenic,in-vitro CCABRN O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CC1(CO)CO ZINC000218002323 351952532 /nfs/dbraw/zinc/95/25/32/351952532.db2.gz HWMWDQLWWWHVJG-SNVBAGLBSA-N 0 0 276.741 0.857 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218087469 351954400 /nfs/dbraw/zinc/95/44/00/351954400.db2.gz OLBFCRMJUGVDBM-GVXVVHGQSA-N 0 0 299.348 0.378 40 0 CCABRN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@H]2CO)cc1 ZINC000218074824 351954530 /nfs/dbraw/zinc/95/45/30/351954530.db2.gz FMSYCNRTEWMSMN-WOPDTQHZSA-N 0 0 256.323 0.814 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(CO)CO ZINC000218398082 351958349 /nfs/dbraw/zinc/95/83/49/351958349.db2.gz IXDBZKXKJCINBU-QWRGUYRKSA-N 0 0 274.313 0.307 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218506966 351959078 /nfs/dbraw/zinc/95/90/78/351959078.db2.gz WJUWMOHRWGGGEJ-YRGRVCCFSA-N 0 0 297.376 0.925 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218507230 351959295 /nfs/dbraw/zinc/95/92/95/351959295.db2.gz WJUWMOHRWGGGEJ-SGMGOOAPSA-N 0 0 297.376 0.925 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218583645 351959826 /nfs/dbraw/zinc/95/98/26/351959826.db2.gz QXZYBMOFXWTNRG-JFGNBEQYSA-N 0 0 287.312 0.366 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218603516 351960111 /nfs/dbraw/zinc/96/01/11/351960111.db2.gz GXVJYWFLFXCNEP-NGZCFLSTSA-N 0 0 273.285 0.118 40 0 CCABRN CNCc1nc(CN2C(=O)c3ccccc3C2=O)no1 ZINC000218701223 351960755 /nfs/dbraw/zinc/96/07/55/351960755.db2.gz ZQWXZASFINGWNP-UHFFFAOYSA-N 0 0 272.264 0.585 40 0 CCABRN CNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1 ZINC000225877766 352016839 /nfs/dbraw/zinc/01/68/39/352016839.db2.gz BOSDLCWHHDBUAR-UHFFFAOYSA-N 0 0 283.357 0.238 40 0 CCABRN CS(=O)(=O)Nc1ccc2[nH]c(=NN)sc2c1 ZINC000226314411 352022592 /nfs/dbraw/zinc/02/25/92/352022592.db2.gz SWHTVVIXWYTXNP-UHFFFAOYSA-N 0 0 258.328 0.953 40 0 CCABRN CN1Cc2ccnn2[C@H](CC(=O)N2CCOCC2)C1 ZINC000248022220 352430451 /nfs/dbraw/zinc/43/04/51/352430451.db2.gz JXNCJIDMNOBUSO-GFCCVEGCSA-N 0 0 264.329 0.119 40 0 CCABRN O=c1cc(CC[C@@H]2CN(c3cnccn3)CCO2)nc[nH]1 ZINC000257265490 352552047 /nfs/dbraw/zinc/55/20/47/352552047.db2.gz LYWGLAVXNGHFCJ-GFCCVEGCSA-N 0 0 287.323 0.810 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)C(C)(C)OC)[C@H]1O ZINC000257332316 352552894 /nfs/dbraw/zinc/55/28/94/352552894.db2.gz XWSNICPRAPXLMW-GMTAPVOTSA-N 0 0 259.346 0.846 40 0 CCABRN Cc1ccc(CN(C)C(=O)Cn2ncn(C)c2=O)o1 ZINC000153947811 188113612 /nfs/dbraw/zinc/11/36/12/188113612.db2.gz YICKZMYRVRXNML-UHFFFAOYSA-N 0 0 264.285 0.142 40 0 CCABRN COCC[C@@H]1COCCN1C[C@H]1CCCS(=O)(=O)C1 ZINC000329575161 354258382 /nfs/dbraw/zinc/25/83/82/354258382.db2.gz AZTQDTWGIIOEOC-CHWSQXEVSA-N 0 0 291.413 0.549 40 0 CCABRN NC(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1 ZINC000096067077 283301494 /nfs/dbraw/zinc/30/14/94/283301494.db2.gz BSOHWXKIYRTRTR-JTQLQIEISA-N 0 0 260.301 0.290 40 0 CCABRN COC[C@@H]1CCN(C)C2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000575404126 359043658 /nfs/dbraw/zinc/04/36/58/359043658.db2.gz PZWZONSGNFGGGC-GFCCVEGCSA-N 0 0 290.367 0.659 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)c3cc[nH]n3)C2)C1 ZINC000575404300 359043776 /nfs/dbraw/zinc/04/37/76/359043776.db2.gz RQQUYUHWAHAYJC-MRVPVSSYSA-N 0 0 253.327 0.756 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000575404090 359043926 /nfs/dbraw/zinc/04/39/26/359043926.db2.gz PTTUWLVTDRMKEW-ZJUUUORDSA-N 0 0 257.355 0.756 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccc(C)nn1 ZINC000585276193 359258438 /nfs/dbraw/zinc/25/84/38/359258438.db2.gz DHSJLVIFSPCPAB-CQSZACIVSA-N 0 0 292.339 0.282 40 0 CCABRN CC(=O)N1CCOC[C@@](O)(COc2ccccc2C)C1 ZINC000585275747 359258582 /nfs/dbraw/zinc/25/85/82/359258582.db2.gz IZBAGIGFOVDZKF-OAHLLOKOSA-N 0 0 279.336 0.984 40 0 CCABRN Cc1cccc(C(=O)N2Cc3ncn(C)c3C[C@@H]2CO)n1 ZINC000585094949 359247415 /nfs/dbraw/zinc/24/74/15/359247415.db2.gz WFBQSCOTBYFZPR-LLVKDONJSA-N 0 0 286.335 0.683 40 0 CCABRN CCn1cc2c(n1)[C@H](COC)CN(C(=O)C1CC(O)C1)C2 ZINC000585110988 359249902 /nfs/dbraw/zinc/24/99/02/359249902.db2.gz OVENGBVAQLZWLT-YDGIUTOCSA-N 0 0 293.367 0.746 40 0 CCABRN O=C([O-])C[N@H+]1CCC[C@](O)(COc2ccccc2)C1 ZINC000585269315 359255887 /nfs/dbraw/zinc/25/58/87/359255887.db2.gz OXVVWZDBXCPVOI-CQSZACIVSA-N 0 0 265.309 0.977 40 0 CCABRN COCC[C@@H]1CN(C(=O)c2ccn(C)n2)Cc2ccnn21 ZINC000248146432 189945711 /nfs/dbraw/zinc/94/57/11/189945711.db2.gz RXMPIICKACJMIE-GFCCVEGCSA-N 0 0 289.339 0.850 40 0 CCABRN CCOC[C@@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 ZINC000253387313 189987896 /nfs/dbraw/zinc/98/78/96/189987896.db2.gz ZYCPSEVESAESPS-NSHDSACASA-N 0 0 297.380 0.507 40 0 CCABRN Cc1cnc(C(=O)N2CCOC[C@@H]2c2cc[nH]n2)cn1 ZINC000257209170 190012393 /nfs/dbraw/zinc/01/23/93/190012393.db2.gz BPGZNLKRIKSWME-GFCCVEGCSA-N 0 0 273.296 0.722 40 0 CCABRN Nc1cccc([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1 ZINC000257211619 190012537 /nfs/dbraw/zinc/01/25/37/190012537.db2.gz BZOOQSBCMLRLPB-GFCCVEGCSA-N 0 0 285.307 0.668 40 0 CCABRN Cc1cc(N2CC(c3cc(=O)[nH]c(N)n3)C2)ncn1 ZINC000257212964 190013203 /nfs/dbraw/zinc/01/32/03/190013203.db2.gz CFPRMXHRUKUYFH-UHFFFAOYSA-N 0 0 258.285 0.467 40 0 CCABRN O=C(COc1cccc(F)c1)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257231717 190016285 /nfs/dbraw/zinc/01/62/85/190016285.db2.gz GHXSPPJUZGNIDT-YRGRVCCFSA-N 0 0 283.299 0.595 40 0 CCABRN Cc1cnc(C(=O)N2CCO[C@H](c3cnccn3)C2)cn1 ZINC000257245044 190019480 /nfs/dbraw/zinc/01/94/80/190019480.db2.gz INWULJRSPPAENY-ZDUSSCGKSA-N 0 0 285.307 0.789 40 0 CCABRN c1cnc(CN2CCO[C@@H](c3cnccn3)C2)cn1 ZINC000257246056 190019523 /nfs/dbraw/zinc/01/95/23/190019523.db2.gz ISGIIDRBKHHGMD-CYBMUJFWSA-N 0 0 257.297 0.840 40 0 CCABRN CC(C)C(=O)N[C@H]1CCN(c2ncccn2)CC[C@@H]1O ZINC000257248038 190020193 /nfs/dbraw/zinc/02/01/93/190020193.db2.gz JBTNYGSNCWKRMA-RYUDHWBXSA-N 0 0 278.356 0.579 40 0 CCABRN COCCC(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1 ZINC000257263291 190022671 /nfs/dbraw/zinc/02/26/71/190022671.db2.gz LPDWXOJQBQVHCT-OAHLLOKOSA-N 0 0 293.367 0.518 40 0 CCABRN O=C(Cc1cccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257281090 190026023 /nfs/dbraw/zinc/02/60/23/190026023.db2.gz ONOGKCMJFXLRSU-ZFWWWQNUSA-N 0 0 276.336 0.767 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cc[nH]n2)[C@H]1O ZINC000257283961 190026274 /nfs/dbraw/zinc/02/62/74/190026274.db2.gz PARBRVQNZMRLIR-IJLUTSLNSA-N 0 0 267.329 0.800 40 0 CCABRN Cc1noc(C)c1C(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1 ZINC000257314150 190031703 /nfs/dbraw/zinc/03/17/03/190031703.db2.gz UVNWXEKTPKZALC-LLVKDONJSA-N 0 0 294.355 0.312 40 0 CCABRN O=C(Cc1cccnc1)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257293507 190028781 /nfs/dbraw/zinc/02/87/81/190028781.db2.gz QPUCSAXZHGICMA-NQBHXWOUSA-N 0 0 250.298 0.015 40 0 CCABRN COc1ccccc1CC(=O)N[C@@H]1CC[C@@H](OC)[C@@H]1O ZINC000257310741 190032216 /nfs/dbraw/zinc/03/22/16/190032216.db2.gz UGIJTYRZWNPHIG-UXIGCNINSA-N 0 0 279.336 0.892 40 0 CCABRN O=C([C@H]1CCN(c2ncccn2)C1)N1CCC(O)CC1 ZINC000257318310 190032769 /nfs/dbraw/zinc/03/27/69/190032769.db2.gz VNIUBYMQLUPRAX-NSHDSACASA-N 0 0 276.340 0.286 40 0 CCABRN Cn1cccc1C(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257332468 190035514 /nfs/dbraw/zinc/03/55/14/190035514.db2.gz XXKSJZYSNLQEPS-LBPRGKRZSA-N 0 0 260.297 0.962 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1cnccn1 ZINC000257331391 190035709 /nfs/dbraw/zinc/03/57/09/190035709.db2.gz XSQOMHDDWIAMFK-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN COCCN1CCC2(CCN(c3ncccn3)CC2)C1=O ZINC000096157766 285014150 /nfs/dbraw/zinc/01/41/50/285014150.db2.gz UPOVEHIIILXQNH-UHFFFAOYSA-N 0 0 290.367 0.942 40 0 CCABRN O=C1c2ccccc2C(=O)N1[C@H]1CC(=O)[C@H]2OC[C@@H]1O2 ZINC000002566326 285021716 /nfs/dbraw/zinc/02/17/16/285021716.db2.gz HLBLGOMMRKHUJC-CHIMOYNISA-N 0 0 273.244 0.366 40 0 CCABRN O=c1cc2c(n[nH]1)-c1cnc(N3CCCC3)nc1CC2 ZINC000072397466 285219974 /nfs/dbraw/zinc/21/99/74/285219974.db2.gz QQAFQQCIFPBFCB-UHFFFAOYSA-N 0 0 269.308 0.926 40 0 CCABRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000242538695 256698777 /nfs/dbraw/zinc/69/87/77/256698777.db2.gz JCGXZSDWZYIQHX-MBNYWOFBSA-N 0 0 297.376 0.789 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@@]12CCN(C(=O)c1ccnnc1)C2 ZINC000096228628 256829173 /nfs/dbraw/zinc/82/91/73/256829173.db2.gz POCNNHXQDMPWTE-SMDDNHRTSA-N 0 0 274.324 0.417 40 0 CCABRN Cn1cc(CN2C[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)cn1 ZINC000096252454 256834534 /nfs/dbraw/zinc/83/45/34/256834534.db2.gz URPKBRCLIAVSRL-TXEJJXNPSA-N 0 0 284.385 0.028 40 0 CCABRN C[NH+]1CCN(c2nc(C(C)(C)C)cc(=O)[nH]2)CC1 ZINC000013639759 388787205 /nfs/dbraw/zinc/78/72/05/388787205.db2.gz GNVKUGSJAQQSMC-UHFFFAOYSA-N 0 0 250.346 0.819 40 0 CCABRN CCc1nnc2ccc(-n3ncc(C(=O)OC)c3N)nn21 ZINC000072206509 388959448 /nfs/dbraw/zinc/95/94/48/388959448.db2.gz CZGFTVNVILPQST-UHFFFAOYSA-N 0 0 287.283 0.241 40 0 CCABRN CN(C)S(=O)(=O)c1cncc(Br)c1N ZINC000072210837 388960781 /nfs/dbraw/zinc/96/07/81/388960781.db2.gz INOVUGFMMYQEMB-UHFFFAOYSA-N 0 0 280.147 0.677 40 0 CCABRN Cc1ccc(N2CCO[C@@](C)(C(=O)N(C)C)C2)nn1 ZINC000072381130 388961640 /nfs/dbraw/zinc/96/16/40/388961640.db2.gz OLPSTCYCRGKMOW-CYBMUJFWSA-N 0 0 264.329 0.469 40 0 CCABRN O=C([O-])Cn1cc(C[NH2+]CCOCCO)c2ccccc21 ZINC000062717178 388939603 /nfs/dbraw/zinc/93/96/03/388939603.db2.gz NSJLIFMYJQPSAA-UHFFFAOYSA-N 0 0 292.335 0.824 40 0 CCABRN O=C([C@H]1CCCO1)N1CCC[C@]2(CCC(=O)N2)CC1 ZINC000096217629 389052867 /nfs/dbraw/zinc/05/28/67/389052867.db2.gz WSXCXVKBKJGEHP-RISCZKNCSA-N 0 0 266.341 0.827 40 0 CCABRN Cc1nc([C@@H]2COCCN2S(C)(=O)=O)cs1 ZINC000096219651 389053959 /nfs/dbraw/zinc/05/39/59/389053959.db2.gz DJBCLPPQMYAQFC-VIFPVBQESA-N 0 0 262.356 0.784 40 0 CCABRN CC(=O)N1CC[C@@]2(C1)COCc1c(C)nc(N(C)C)nc12 ZINC000096244452 389056287 /nfs/dbraw/zinc/05/62/87/389056287.db2.gz AOJQLIAEHBAYQR-OAHLLOKOSA-N 0 0 290.367 0.871 40 0 CCABRN O=C([O-])C[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccco1 ZINC000096252446 389057370 /nfs/dbraw/zinc/05/73/70/389057370.db2.gz WIBYUJQQFRZAKW-AOOOYVTPSA-N 0 0 264.281 0.653 40 0 CCABRN CCCNC(=O)c1nc2c(o1)CN(S(C)(=O)=O)C2 ZINC000096266055 389058282 /nfs/dbraw/zinc/05/82/82/389058282.db2.gz UNQCSYDWHIOOPG-UHFFFAOYSA-N 0 0 273.314 0.090 40 0 CCABRN Cc1nc(N2CCC[N@@H+](C)CC2)ncc1C(=O)[O-] ZINC000096511726 389062721 /nfs/dbraw/zinc/06/27/21/389062721.db2.gz CPLRSBGDMSDMBQ-UHFFFAOYSA-N 0 0 250.302 0.625 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccccc1F ZINC000096521994 389064180 /nfs/dbraw/zinc/06/41/80/389064180.db2.gz AFIZOCBEPOXARI-GHMZBOCLSA-N 0 0 262.302 0.655 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccccc1F ZINC000096525240 389064904 /nfs/dbraw/zinc/06/49/04/389064904.db2.gz OTOXCZPXHIRPDD-QWRGUYRKSA-N 0 0 261.318 0.621 40 0 CCABRN COC[C@@H]1CCOC12CN(C(=O)N1CCCC1)C2 ZINC000306134705 389090181 /nfs/dbraw/zinc/09/01/81/389090181.db2.gz NVPJDEVFFGSQHJ-NSHDSACASA-N 0 0 254.330 0.940 40 0 CCABRN CC(C)N1CCO[C@H]2CCN(C(=O)c3nccn3C)C[C@@H]21 ZINC000306130666 389090371 /nfs/dbraw/zinc/09/03/71/389090371.db2.gz JMMRPJZSDPJATR-STQMWFEESA-N 0 0 292.383 0.744 40 0 CCABRN COC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)C1CC1)C2 ZINC000096056779 389044793 /nfs/dbraw/zinc/04/47/93/389044793.db2.gz RRPPOADNEPXQIV-OLZOCXBDSA-N 0 0 289.397 0.996 40 0 CCABRN O=C(NCCC1C=NC(=O)N[C@H]1O)NC1CCCCC1 ZINC000225222752 389145340 /nfs/dbraw/zinc/14/53/40/389145340.db2.gz YUMIXUCBLUGPOR-NSHDSACASA-N 0 0 282.344 0.728 40 0 CCABRN COc1ccc2c(c1OC)[C@@H]1CN(C)C[C@@]1(C(=O)[O-])[NH2+]C2 ZINC000225609421 389145972 /nfs/dbraw/zinc/14/59/72/389145972.db2.gz KEULVJXPNSHRRC-ZUZCIYMTSA-N 0 0 292.335 0.659 40 0 CCABRN Cc1nnsc1CNC(=O)[C@]1(C)CN(C)CCO1 ZINC000205682731 389130063 /nfs/dbraw/zinc/13/00/63/389130063.db2.gz MVWONOXFINXFHV-NSHDSACASA-N 0 0 270.358 0.183 40 0 CCABRN O=C([O-])CNc1nc(NCc2cccnc2)cc(C2CC2)[nH+]1 ZINC000329064233 389149822 /nfs/dbraw/zinc/14/98/22/389149822.db2.gz XIBUDVCTZAHDOE-UHFFFAOYSA-N 0 0 299.334 0.701 40 0 CCABRN CC(=O)N[C@H]1CC[C@H]([N@H+](CC(=O)[O-])C2CC2)CC1 ZINC000242723135 389202656 /nfs/dbraw/zinc/20/26/56/389202656.db2.gz YEDOAKMDGPXLAG-XYPYZODXSA-N 0 0 254.330 0.983 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1([NH3+])C(=O)[O-] ZINC000242701939 389202693 /nfs/dbraw/zinc/20/26/93/389202693.db2.gz WUCPINORLLIKAH-CKYFFXLPSA-N 0 0 287.312 0.508 40 0 CCABRN COCCS(=O)(=O)N1CCC[C@@H](CCO)CC1 ZINC000332061956 389330141 /nfs/dbraw/zinc/33/01/41/389330141.db2.gz ZBALWHQDXCUOEP-LLVKDONJSA-N 0 0 265.375 0.447 40 0 CCABRN Cc1cccc(CNC(=O)C(=O)NCCCCCO)c1 ZINC000408707016 389374622 /nfs/dbraw/zinc/37/46/22/389374622.db2.gz HWDOVQNZYFMZKJ-UHFFFAOYSA-N 0 0 278.352 0.890 40 0 CCABRN NC(=S)NNC(=S)NCCCc1ccccc1 ZINC000408588743 389374952 /nfs/dbraw/zinc/37/49/52/389374952.db2.gz YFXXJICBUAFAER-UHFFFAOYSA-N 0 0 268.411 0.832 40 0 CCABRN Cc1ccccc1CNC(=O)C(=O)NCCCCCO ZINC000408707955 389375107 /nfs/dbraw/zinc/37/51/07/389375107.db2.gz TXFTYSTYAPZGQS-UHFFFAOYSA-N 0 0 278.352 0.890 40 0 CCABRN CC(C)Cn1cc(S(N)(=O)=O)c(Br)n1 ZINC000408717663 389375600 /nfs/dbraw/zinc/37/56/00/389375600.db2.gz NDFLJRXMXWSHLW-UHFFFAOYSA-N 0 0 282.163 0.949 40 0 CCABRN O=C1NC(=S)NC1=Cc1ccc(N2CCOCC2)o1 ZINC000409015020 389377028 /nfs/dbraw/zinc/37/70/28/389377028.db2.gz RIMSQAXUGXKBBZ-VQHVLOKHSA-N 0 0 279.321 0.461 40 0 CCABRN Cc1cc(NC(=O)N[C@@H]2CCCn3ncnc32)n(C)n1 ZINC000408404123 291957068 /nfs/dbraw/zinc/95/70/68/291957068.db2.gz NWJPCYURTQWNFA-SECBINFHSA-N 0 0 275.316 0.977 40 0 CCABRN Cc1cc(C(=O)N2C[C@@]3(CCNC3=O)CC(F)(F)C2)no1 ZINC000585093447 390356849 /nfs/dbraw/zinc/35/68/49/390356849.db2.gz XEHQLJWKXQCGNV-GFCCVEGCSA-N 0 0 299.277 0.971 40 0 CCABRN COc1cccc(CNC(=O)C(=O)NC(C)C)c1 ZINC000006327628 533487797 /nfs/dbraw/zinc/48/77/97/533487797.db2.gz YITVIVKQBRCZPZ-UHFFFAOYSA-N 0 0 250.298 0.836 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(Cc3ccco3)[C@H]2C1 ZINC000002405062 296493070 /nfs/dbraw/zinc/49/30/70/296493070.db2.gz MRPJLHKSWOSHIB-IUCAKERBSA-N 0 0 272.351 0.135 40 0 CCABRN CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)CCF)C2 ZINC000306132758 286180758 /nfs/dbraw/zinc/18/07/58/286180758.db2.gz LRLHFGNUNXZAHC-SNVBAGLBSA-N 0 0 293.360 0.398 40 0 CCABRN COCCCN1C[C@]2(CC1=O)CCCCN2C(=O)COC ZINC000096071714 292355033 /nfs/dbraw/zinc/35/50/33/292355033.db2.gz AFDXAXOABDNGQS-OAHLLOKOSA-N 0 0 298.383 0.653 40 0 CCABRN CCS(=O)(=O)N1CCC[C@@]2(CCC(=O)N2)CC1 ZINC000096047482 286664226 /nfs/dbraw/zinc/66/42/26/286664226.db2.gz BIANGOHAMOISMQ-LLVKDONJSA-N 0 0 260.359 0.471 40 0 CCABRN CC[C@H]([NH2+]C[C@@H](O)COc1ccccc1)C(=O)[O-] ZINC000005467609 170102024 /nfs/dbraw/zinc/10/20/24/170102024.db2.gz QATZNIIBFLMNFE-PWSUYJOCSA-N 0 0 253.298 0.879 40 0 CCABRN O=CNC(=S)NNC(=S)Nc1ccccc1 ZINC000006402924 170198878 /nfs/dbraw/zinc/19/88/78/170198878.db2.gz JJINAKFZCXXVLY-UHFFFAOYSA-N 0 0 254.340 0.509 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1F ZINC000008078586 170318018 /nfs/dbraw/zinc/31/80/18/170318018.db2.gz DVLMWYYFKXYECD-MRVPVSSYSA-N 0 0 254.261 0.651 40 0 CCABRN COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000009233673 170367824 /nfs/dbraw/zinc/36/78/24/170367824.db2.gz LHIVSLNTQURQMU-NSHDSACASA-N 0 0 292.335 0.898 40 0 CCABRN COCCNC(=O)C(=O)NCc1ccccc1OC ZINC000009911442 170390314 /nfs/dbraw/zinc/39/03/14/170390314.db2.gz IGDKBWFGIRLXFF-UHFFFAOYSA-N 0 0 266.297 0.074 40 0 CCABRN Cn1c(=O)n(Cn2nnc3ccccc32)c2cccnc21 ZINC000012117598 170470032 /nfs/dbraw/zinc/47/00/32/170470032.db2.gz LHSKQJTXOFYBOM-UHFFFAOYSA-N 0 0 280.291 0.986 40 0 CCABRN COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@H](O)C(C)(C)O ZINC000014589861 170638213 /nfs/dbraw/zinc/63/82/13/170638213.db2.gz PCSZTTAMZGNQNB-KGLIPLIRSA-N 0 0 294.303 0.967 40 0 biogenic,in-vitro CCABRN CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000014862191 170647451 /nfs/dbraw/zinc/64/74/51/170647451.db2.gz MHNPNHNLUUQACT-UHFFFAOYSA-N 0 0 298.364 0.457 40 0 CCABRN CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C ZINC000020244986 171097532 /nfs/dbraw/zinc/09/75/32/171097532.db2.gz BVODJKLCVJJEQH-UHFFFAOYSA-N 0 0 289.332 0.185 40 0 CCABRN CNC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000022273284 171383396 /nfs/dbraw/zinc/38/33/96/171383396.db2.gz ZJWDFRBIUXBDFA-UHFFFAOYSA-N 0 0 276.745 0.852 40 0 CCABRN CN(CC(=O)NCCC1=CCCCC1)S(C)(=O)=O ZINC000022606400 171393744 /nfs/dbraw/zinc/39/37/44/171393744.db2.gz HAVCDAURKDZNHJ-UHFFFAOYSA-N 0 0 274.386 0.885 40 0 CCABRN C[C@H]1CCc2c(sc3nc(=O)c(=O)n(N)c(N)c23)C1 ZINC000026895444 171502530 /nfs/dbraw/zinc/50/25/30/171502530.db2.gz LBCYIPKVCLNMRN-YFKPBYRVSA-N 0 0 278.337 0.069 40 0 CCABRN COCCNS(=O)(=O)c1ccc2c(c1)CCN2 ZINC000034955547 171901520 /nfs/dbraw/zinc/90/15/20/171901520.db2.gz BVRYIPYELNEPSN-UHFFFAOYSA-N 0 0 256.327 0.579 40 0 CCABRN [NH3+][C@]1(C(=O)[O-])CCN(C(=O)OCc2ccccc2)C1 ZINC000039952250 174176856 /nfs/dbraw/zinc/17/68/56/174176856.db2.gz UBVGVSVKBDKJFJ-CYBMUJFWSA-N 0 0 264.281 0.811 40 0 CCABRN CCN(CC)C(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040168460 174199237 /nfs/dbraw/zinc/19/92/37/174199237.db2.gz RZFUQWDQOXZNBG-SNVBAGLBSA-N 0 0 264.416 0.780 40 0 CCABRN NC(=O)c1ccc(Cl)c(N2C[C@@H](C(N)=O)CC2=O)c1 ZINC000045953314 175388777 /nfs/dbraw/zinc/38/87/77/175388777.db2.gz LIKOQQLJKMQUIR-ZETCQYMHSA-N 0 0 281.699 0.277 40 0 CCABRN NC(=O)CNC(=O)c1csc(Nc2cccnc2)n1 ZINC000062022585 175661212 /nfs/dbraw/zinc/66/12/12/175661212.db2.gz XXESSEKYWUYTPG-UHFFFAOYSA-N 0 0 277.309 0.497 40 0 CCABRN O=C([O-])[C@H](CC(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000068605294 175812167 /nfs/dbraw/zinc/81/21/67/175812167.db2.gz ZQSBQYNQUYRRAK-LBPRGKRZSA-N 0 0 262.309 0.618 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2ccccc2)C[C@@H](O)[C@H]1O)c1ccno1 ZINC000072321735 176368532 /nfs/dbraw/zinc/36/85/32/176368532.db2.gz SOYYMLYJJRYEKH-HBJVGIJOSA-N 0 0 288.303 0.682 40 0 biogenic,in-vitro CCABRN COCC(=O)N1CCC(Oc2cnccn2)CC1 ZINC000072351021 176373558 /nfs/dbraw/zinc/37/35/58/176373558.db2.gz RPRUOKPXHMAXGI-UHFFFAOYSA-N 0 0 251.286 0.493 40 0 CCABRN O=C(Nc1cccnc1)[C@H]1CN(c2ncccn2)CCO1 ZINC000072355762 176375185 /nfs/dbraw/zinc/37/51/85/176375185.db2.gz FBRBBGOMIOXBOI-GFCCVEGCSA-N 0 0 285.307 0.716 40 0 CCABRN CNC(=O)[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1 ZINC000072368559 176383537 /nfs/dbraw/zinc/38/35/37/176383537.db2.gz QGMZALOLNCEDJU-SECBINFHSA-N 0 0 250.302 0.018 40 0 CCABRN CNC(=O)c1cccc([C@H]2CCCN2S(C)(=O)=O)n1 ZINC000072379285 176385966 /nfs/dbraw/zinc/38/59/66/176385966.db2.gz HMYRLVPHKPPTLG-LLVKDONJSA-N 0 0 283.353 0.538 40 0 CCABRN COCC(=O)N1CCC[C@H]1c1cc(=O)cc(C)[nH]1 ZINC000072381769 176387493 /nfs/dbraw/zinc/38/74/93/176387493.db2.gz LAKCAUBEKBKUAN-LBPRGKRZSA-N 0 0 250.298 0.993 40 0 CCABRN CC(=O)NCCNc1cc([C@@H]2CCN2C(C)=O)nc(C)n1 ZINC000072386945 176392535 /nfs/dbraw/zinc/39/25/35/176392535.db2.gz ZOKQTBXIPWDTGZ-ZDUSSCGKSA-N 0 0 291.355 0.626 40 0 CCABRN NC(=O)c1c[nH]nc1[C@@H]1CCCN1C(=O)c1ccccn1 ZINC000072388608 176393286 /nfs/dbraw/zinc/39/32/86/176393286.db2.gz HVWVPLRRYWWRLK-NSHDSACASA-N 0 0 285.307 0.881 40 0 CCABRN NC(=O)c1c[nH]nc1[C@@H]1CCCN1C(=O)c1cnccn1 ZINC000072388620 176393517 /nfs/dbraw/zinc/39/35/17/176393517.db2.gz XFDQVYYIJDFSMH-JTQLQIEISA-N 0 0 286.295 0.276 40 0 CCABRN CNC(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1 ZINC000096042980 277246184 /nfs/dbraw/zinc/24/61/84/277246184.db2.gz ZTVVMSVEQQSCRB-RWMBFGLXSA-N 0 0 278.356 0.146 40 0 CCABRN C[C@@H]1N(C)C(=O)COC12CCN(C(=O)c1ccno1)CC2 ZINC000096070245 278044562 /nfs/dbraw/zinc/04/45/62/278044562.db2.gz JBYYDSMQGCCFOS-JTQLQIEISA-N 0 0 293.323 0.527 40 0 CCABRN CC1(C(N)=O)CCN(C(=O)c2cncs2)CC1 ZINC000257213870 278176304 /nfs/dbraw/zinc/17/63/04/278176304.db2.gz CJKGGMXGHDKSJA-UHFFFAOYSA-N 0 0 253.327 0.871 40 0 CCABRN Cc1cc([C@H](C)O)c2nc(N3CCOCC3)cc(=O)n2c1 ZINC000095080427 278743258 /nfs/dbraw/zinc/74/32/58/278743258.db2.gz VIXZNJXTMFRZSC-NSHDSACASA-N 0 0 289.335 0.893 40 0 CCABRN Cn1c2oc(-c3ccccc3)nc2c(=O)n(C)c1=O ZINC000001596684 279323115 /nfs/dbraw/zinc/32/31/15/279323115.db2.gz YYLSMHZXCZRMRF-UHFFFAOYSA-N 0 0 257.249 0.892 40 0 CCABRN O=S1(=O)N=C(Cl)Nc2ccc(-n3ccnn3)cc21 ZINC000095096735 280351975 /nfs/dbraw/zinc/35/19/75/280351975.db2.gz KUSVRXANUGQPIY-UHFFFAOYSA-N 0 0 283.700 0.976 40 0 CCABRN CC1(C)O[C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000013410081 281418115 /nfs/dbraw/zinc/41/81/15/281418115.db2.gz POORJMIIHXHXAV-MBGOZMDMSA-N 0 0 260.286 0.375 40 0 biogenic,in-vitro CCABRN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccncc3)C(=O)[C@H]12 ZINC000409282652 289218493 /nfs/dbraw/zinc/21/84/93/289218493.db2.gz HNBYRSMGTIFFTE-PUHVVEEASA-N 0 0 256.261 0.915 40 0 CCABRN CN1C[C@@H](C(=O)N[C@@H]2CCCc3c2cnn3C)CC1=O ZINC000047491171 290265841 /nfs/dbraw/zinc/26/58/41/290265841.db2.gz AOYYPXHGNWWWNR-GXSJLCMTSA-N 0 0 276.340 0.392 40 0 CCABRN CON(C)C(=O)[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000038580670 293358486 /nfs/dbraw/zinc/35/84/86/293358486.db2.gz LIHPEZIUWNJQDZ-SECBINFHSA-N 0 0 274.317 0.642 40 0 CCABRN Cc1nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c(=S)n1C ZINC000001424461 293801674 /nfs/dbraw/zinc/80/16/74/293801674.db2.gz AYYZZHSYJJJJME-NBEYISGCSA-N 0 0 255.299 0.515 40 0 CCABRN COc1cccc(N2C(=O)O[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000217363273 295304560 /nfs/dbraw/zinc/30/45/60/295304560.db2.gz XOQSHAITEYETCY-MNOVXSKESA-N 0 0 283.305 0.817 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnn(C)c2)n1 ZINC000257311282 301025081 /nfs/dbraw/zinc/02/50/81/301025081.db2.gz UITVAJMTQJJHAU-LLVKDONJSA-N 0 0 275.312 0.665 40 0 CCABRN Cc1cc(C)nc(N2CCO[C@](C)(C(=O)N(C)C)C2)n1 ZINC000072356764 301262941 /nfs/dbraw/zinc/26/29/41/301262941.db2.gz XJOHTHLKVMRWJR-AWEZNQCLSA-N 0 0 278.356 0.777 40 0 CCABRN Cc1ccccc1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000217412509 302104297 /nfs/dbraw/zinc/10/42/97/302104297.db2.gz SBDCJNORBUMVCU-MWLCHTKSSA-N 0 0 282.390 0.855 40 0 CCABRN CCCNC(=O)Cn1nnc(-c2ccc(N)cc2)n1 ZINC000225795273 333182545 /nfs/dbraw/zinc/18/25/45/333182545.db2.gz HMOYWHHLMXCYCC-UHFFFAOYSA-N 0 0 260.301 0.449 40 0 CCABRN Cc1nc(CNS(=O)(=O)c2ccccc2)no1 ZINC000107539598 534388403 /nfs/dbraw/zinc/38/84/03/534388403.db2.gz KMQNXMZDNVBDMF-UHFFFAOYSA-N 0 0 253.283 0.857 40 0 CCABRN S=C(NCCN1CCOCC1)Nc1cnccn1 ZINC000223892838 534458790 /nfs/dbraw/zinc/45/87/90/534458790.db2.gz BSLBZXQJSBFXTA-UHFFFAOYSA-N 0 0 267.358 0.095 40 0 CCABRN Nc1ccc(-c2n[nH]c(CCN3CCOCC3)n2)cc1 ZINC000062719535 527464128 /nfs/dbraw/zinc/46/41/28/527464128.db2.gz WJLKGJQBZAWSTB-UHFFFAOYSA-N 0 0 273.340 0.929 40 0 CCABRN Nc1cccc(-c2n[nH]c(CCN3CCOCC3)n2)c1 ZINC000062719532 527511689 /nfs/dbraw/zinc/51/16/89/527511689.db2.gz PSZLWZXTMOQKQQ-UHFFFAOYSA-N 0 0 273.340 0.929 40 0 CCABRN Nc1cnn(CCF)c1C(=O)NC[C@H]1CCCO1 ZINC000685936069 570388534 /nfs/dbraw/zinc/38/85/34/570388534.db2.gz CTFUUOMPRLTJCI-MRVPVSSYSA-N 0 0 256.281 0.344 40 0 CCABRN N[C@H](c1nc(Cn2cncn2)n[nH]1)c1ccc(F)cc1 ZINC000095533280 185007082 /nfs/dbraw/zinc/00/70/82/185007082.db2.gz ATLDVXUOTDLEEG-NSHDSACASA-N 0 0 273.275 0.632 40 0 CCABRN COC[C@H]1CN(C(=O)c2cccnc2)Cc2nnn(C)c21 ZINC000096060626 185080000 /nfs/dbraw/zinc/08/00/00/185080000.db2.gz LTNUKIZQQVXKFE-LLVKDONJSA-N 0 0 287.323 0.596 40 0 CCABRN COc1cccc(CC(=O)N2CC[C@@H]3NC(=O)C[C@H]32)c1 ZINC000096081140 185091660 /nfs/dbraw/zinc/09/16/60/185091660.db2.gz OFVAGCIFJQLAID-QWHCGFSZSA-N 0 0 274.320 0.727 40 0 CCABRN CCOC(=O)[C@@H]1CN(C(=O)COC)Cc2ncn(CC)c21 ZINC000096100434 185098182 /nfs/dbraw/zinc/09/81/82/185098182.db2.gz DLYPTHAELQOLHS-SNVBAGLBSA-N 0 0 295.339 0.538 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NCCc1ccc(OC)cc1 ZINC000170341257 529388761 /nfs/dbraw/zinc/38/87/61/529388761.db2.gz VNININOGXPOKOP-GFCCVEGCSA-N 0 0 294.351 0.241 40 0 CCABRN CS(=O)(=O)N1CC[C@@]2(C1)CCCN(c1ncccn1)C2 ZINC000096158285 349617750 /nfs/dbraw/zinc/61/77/50/349617750.db2.gz GBPAVNCJXIKEHE-ZDUSSCGKSA-N 0 0 296.396 0.729 40 0 CCABRN O=c1[nH]nc2c(=O)n(Cc3cccc(F)c3)ccn12 ZINC000096530619 349620168 /nfs/dbraw/zinc/62/01/68/349620168.db2.gz LHMDXSLELWBSKU-UHFFFAOYSA-N 0 0 260.228 0.372 40 0 CCABRN CN(C)Cc1cncc([C@H]2CCCN2S(C)(=O)=O)n1 ZINC000257264618 282150991 /nfs/dbraw/zinc/15/09/91/282150991.db2.gz LVHOBEAVWJDAPB-GFCCVEGCSA-N 0 0 284.385 0.635 40 0 CCABRN CC(C)[C@@H]([NH3+])C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100782617 349659467 /nfs/dbraw/zinc/65/94/67/349659467.db2.gz HCIRGBSRLDMWIV-OUAUKWLOSA-N 0 0 256.346 0.977 40 0 CCABRN O=S1(=O)C[C@@H]2N[C@@H](C(Cl)(Cl)Cl)N[C@@H]2C1 ZINC000100846983 349660053 /nfs/dbraw/zinc/66/00/53/349660053.db2.gz FFZJHLUDZSHHEC-SCDXWVJYSA-N 0 0 279.576 0.041 40 0 CCABRN O=S1(=O)C[C@@H]2NC(C(Cl)(Cl)Cl)N[C@@H]2C1 ZINC000100849247 349660099 /nfs/dbraw/zinc/66/00/99/349660099.db2.gz FFZJHLUDZSHHEC-NGQZWQHPSA-N 0 0 279.576 0.041 40 0 CCABRN CCCCCn1c2c([nH]c1=S)n(C)c(=O)n(C)c2=O ZINC000100887165 349660122 /nfs/dbraw/zinc/66/01/22/349660122.db2.gz KHZRQMUOZRJAMF-UHFFFAOYSA-N 0 0 282.369 0.913 40 0 CCABRN Cc1cnc(N2CCc3n[nH]c(C(=O)N(C)C)c3C2)nc1 ZINC000096066583 136518150 /nfs/dbraw/zinc/51/81/50/136518150.db2.gz GHPQHHISPQEBOJ-UHFFFAOYSA-N 0 0 286.339 0.773 40 0 CCABRN O=C(COc1ccccc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468839 179073981 /nfs/dbraw/zinc/07/39/81/179073981.db2.gz XZLMBQBOWVTERV-NQBHXWOUSA-N 0 0 265.309 0.313 40 0 CCABRN COC(=O)c1nc(Cl)c(N2CCOCC2)nc1N ZINC000000165305 347940597 /nfs/dbraw/zinc/94/05/97/347940597.db2.gz YSYBXBIPPIEVRT-UHFFFAOYSA-N 0 0 272.692 0.335 40 0 CCABRN CCOCC(=O)N[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]1O ZINC000001607469 347957945 /nfs/dbraw/zinc/95/79/45/347957945.db2.gz LRMZJOUPYPTLOT-IAQYHMDHSA-N 0 0 295.335 0.815 40 0 CCABRN O=C(NC1CCC(NC(=O)N2CC2)CC1)N1CC1 ZINC000001703360 347960663 /nfs/dbraw/zinc/96/06/63/347960663.db2.gz QLGFTDIZSYWCPQ-UHFFFAOYSA-N 0 0 252.318 0.348 40 0 CCABRN Cc1ccc(S(=O)(=O)N2C(=O)CCC2=O)cc1 ZINC000001713839 347961512 /nfs/dbraw/zinc/96/15/12/347961512.db2.gz FLQWRNAQDJUSMH-UHFFFAOYSA-N 0 0 253.279 0.833 40 0 CCABRN O=c1[nH]c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2o1 ZINC000002353706 347966393 /nfs/dbraw/zinc/96/63/93/347966393.db2.gz WQLKRETXZLXHRI-MRVPVSSYSA-N 0 0 298.320 0.578 40 0 CCABRN CNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC ZINC000013582744 348027728 /nfs/dbraw/zinc/02/77/28/348027728.db2.gz JGKNLSKYFYUUSP-UHFFFAOYSA-N 0 0 272.326 0.451 40 0 CCABRN CCc1ccc(-c2nnn(Cc3nn[nH]n3)n2)cc1 ZINC000004374823 347994670 /nfs/dbraw/zinc/99/46/70/347994670.db2.gz AGZQPXOKARTYDZ-UHFFFAOYSA-N 0 0 256.273 0.464 40 0 CCABRN CN1CCN(C(=O)c2cccc(NS(C)(=O)=O)c2)CC1 ZINC000013677902 348029568 /nfs/dbraw/zinc/02/95/68/348029568.db2.gz SZBLKXKQZJRUCS-UHFFFAOYSA-N 0 0 297.380 0.446 40 0 CCABRN CC(C)Sc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000013284630 348026158 /nfs/dbraw/zinc/02/61/58/348026158.db2.gz AAWFMLMHJLLTRY-UHFFFAOYSA-N 0 0 254.315 0.461 40 0 CCABRN Nc1nnnn1CCOc1nonc1-c1ccccc1 ZINC000003156109 347977888 /nfs/dbraw/zinc/97/78/88/347977888.db2.gz KUOUGWXSRPLAOB-UHFFFAOYSA-N 0 0 273.256 0.384 40 0 CCABRN CC(C)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000019936323 348073654 /nfs/dbraw/zinc/07/36/54/348073654.db2.gz WDRDTLQQWJWHJK-UHFFFAOYSA-N 0 0 256.283 0.808 40 0 CCABRN COCCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000017321374 348053458 /nfs/dbraw/zinc/05/34/58/348053458.db2.gz ZAIRFCVXVOYKCP-UHFFFAOYSA-N 0 0 286.353 0.313 40 0 CCABRN Cc1cc(C)n2nc(C(=O)N[C@H](C)Cn3cccn3)nc2n1 ZINC000019117317 348058314 /nfs/dbraw/zinc/05/83/14/348058314.db2.gz GEJJSAANYYBEJZ-SNVBAGLBSA-N 0 0 299.338 0.756 40 0 CCABRN NC(=O)CSc1ncn(S(=O)(=O)c2ccccc2)n1 ZINC000027532397 348100588 /nfs/dbraw/zinc/10/05/88/348100588.db2.gz VWIKUTYHNQIMHH-UHFFFAOYSA-N 0 0 298.349 0.093 40 0 CCABRN O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1F ZINC000028284216 348105389 /nfs/dbraw/zinc/10/53/89/348105389.db2.gz YPUKCZCPLAHFAY-UHFFFAOYSA-N 0 0 295.245 0.844 40 0 CCABRN Nc1ncnn1C1=CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000030874369 348121187 /nfs/dbraw/zinc/12/11/87/348121187.db2.gz BMEOVPXFRGNYQI-UHFFFAOYSA-N 0 0 289.682 0.928 40 0 CCABRN COc1ccc(C(=O)N[C@@H](C(N)=O)c2nnc(C)o2)cc1 ZINC000027026330 348096750 /nfs/dbraw/zinc/09/67/50/348096750.db2.gz NCZAFKFYZVTHKQ-JTQLQIEISA-N 0 0 290.279 0.343 40 0 CCABRN COC(=O)[C@H](C)N(C(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000032641423 348136070 /nfs/dbraw/zinc/13/60/70/348136070.db2.gz XXZRYAZAVGYSKN-UWVGGRQHSA-N 0 0 291.369 0.220 40 0 CCABRN Cc1ccc(F)cc1NC(=O)C(=O)NC[C@H](C)O ZINC000042646098 348287781 /nfs/dbraw/zinc/28/77/81/348287781.db2.gz FVNRMPNBLLKVHC-QMMMGPOBSA-N 0 0 254.261 0.570 40 0 CCABRN N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000059528829 348638119 /nfs/dbraw/zinc/63/81/19/348638119.db2.gz JVEUTCWLEJSEDI-RYUDHWBXSA-N 0 0 280.324 0.639 40 0 CCABRN COC(=O)[C@@H](CCC(N)=O)NCc1ccccc1 ZINC000064219541 348697661 /nfs/dbraw/zinc/69/76/61/348697661.db2.gz ROKPETSHBXGIOX-LLVKDONJSA-N 0 0 250.298 0.583 40 0 CCABRN CCCCOC(=O)C[C@@H]1SC(=O)N(CC(N)=O)C1=O ZINC000065090560 348706642 /nfs/dbraw/zinc/70/66/42/348706642.db2.gz LGRJHZVJWLMODE-ZETCQYMHSA-N 0 0 288.325 0.269 40 0 CCABRN CC1(C)O[C@@H]2[C@H](O1)[C@H](CO)O[C@@H]1OC(C)(C)O[C@H]12 ZINC000088367719 349362072 /nfs/dbraw/zinc/36/20/72/349362072.db2.gz POORJMIIHXHXAV-LOLPMWEVSA-N 0 0 260.286 0.375 40 0 CCABRN CCOC(=O)Nc1ccc2nc(C)n(N)c(=O)c2c1 ZINC000255190724 352541810 /nfs/dbraw/zinc/54/18/10/352541810.db2.gz YZVFZNIATJJCFT-UHFFFAOYSA-N 0 0 262.269 0.987 40 0 CCABRN O=C(OC1CCC(O)CC1)[C@@H](CO)NOc1ccccc1 ZINC000255187415 352542142 /nfs/dbraw/zinc/54/21/42/352542142.db2.gz DJYQBHKBHPKEEL-ORHYLEIMSA-N 0 0 295.335 0.778 40 0 CCABRN COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000139854039 350448776 /nfs/dbraw/zinc/44/87/76/350448776.db2.gz BQULDHJKWBKOJR-NZHONMPCSA-N 0 0 292.291 0.087 40 0 CCABRN CCS(=O)(=O)N1CC[C@@]2(C[C@@H](n3cnnc3)CO2)C1 ZINC000107226724 186163389 /nfs/dbraw/zinc/16/33/89/186163389.db2.gz YUJXBICQKZTQPO-GHMZBOCLSA-N 0 0 286.357 0.034 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@H]32)cc1 ZINC000107799828 186191475 /nfs/dbraw/zinc/19/14/75/186191475.db2.gz WTJWPJQYWHVKPF-NWDGAFQWSA-N 0 0 280.349 0.647 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)C3CC=CC3)C[C@@H]21 ZINC000108527928 186221277 /nfs/dbraw/zinc/22/12/77/186221277.db2.gz CJCCNBAJXYHSAO-KBPBESRZSA-N 0 0 278.352 0.801 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)c1cncnc1)C2 ZINC000108530867 186221948 /nfs/dbraw/zinc/22/19/48/186221948.db2.gz YEEXJTNTDQJISO-SWLSCSKDSA-N 0 0 288.351 0.855 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)[C@@H]1CCOC1)C2 ZINC000108529506 186222006 /nfs/dbraw/zinc/22/20/06/186222006.db2.gz DRAOWSHIYYXVGR-TYNCELHUSA-N 0 0 280.368 0.788 40 0 CCABRN C[C@@H](c1nnnn1C)S(=O)(=O)c1cccc(F)c1 ZINC000188939964 351640985 /nfs/dbraw/zinc/64/09/85/351640985.db2.gz AHKUYSKOXHYHFM-ZETCQYMHSA-N 0 0 270.289 0.884 40 0 CCABRN CCC[C@@H]([NH2+]Cc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218753793 351960792 /nfs/dbraw/zinc/96/07/92/351960792.db2.gz NRNNZXKARMFUEL-SNVBAGLBSA-N 0 0 252.318 0.886 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767298 351962237 /nfs/dbraw/zinc/96/22/37/351962237.db2.gz DJIJAFKMVXJROD-KOLCDFICSA-N 0 0 282.344 0.612 40 0 CCABRN C[C@@H](Oc1cccc(N)c1)C(=O)N1CC[NH2+][C@H](C)C1 ZINC000225400193 352003695 /nfs/dbraw/zinc/00/36/95/352003695.db2.gz BTDODDJIHSVXHF-GHMZBOCLSA-N 0 0 263.341 0.856 40 0 CCABRN COC(=O)c1ccc(N2CCOCC2=O)cc1F ZINC000228949822 352086595 /nfs/dbraw/zinc/08/65/95/352086595.db2.gz MAMSVXBCHNBLKB-UHFFFAOYSA-N 0 0 253.229 0.976 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000247842009 352425867 /nfs/dbraw/zinc/42/58/67/352425867.db2.gz LFFAOJVYEGKLOQ-SNVBAGLBSA-N 0 0 265.338 0.823 40 0 CCABRN COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccco1)C2 ZINC000247884014 352427259 /nfs/dbraw/zinc/42/72/59/352427259.db2.gz QYZDWXHXHZYSJD-SNVBAGLBSA-N 0 0 299.348 0.555 40 0 CCABRN COC(=O)C1(N)CC2(CN(C(=O)OC(C)(C)C)C2)C1 ZINC000306145333 354173442 /nfs/dbraw/zinc/17/34/42/354173442.db2.gz BQZFSYIHWFYSBV-UHFFFAOYSA-N 0 0 270.329 0.888 40 0 CCABRN NC(=S)N/N=c1\c2cccc3cccc(c1=O)c23 ZINC000004947868 283397116 /nfs/dbraw/zinc/39/71/16/283397116.db2.gz RZUVYJOXGYOQIO-RVDMUPIBSA-N 0 0 255.302 0.878 40 0 CCABRN O=C(NC1CC1)[C@@H]1CN(C(=O)C2CCC2)Cc2ccnn21 ZINC000575406290 359043699 /nfs/dbraw/zinc/04/36/99/359043699.db2.gz WNXWPYZGXSTQFK-ZDUSSCGKSA-N 0 0 288.351 0.845 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)CC(C)C)Cc2ccnn21 ZINC000575406450 359043892 /nfs/dbraw/zinc/04/38/92/359043892.db2.gz POGLHQDSODZOHS-LBPRGKRZSA-N 0 0 278.356 0.949 40 0 CCABRN CCc1ccc(C(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)cc1 ZINC000585279941 359259241 /nfs/dbraw/zinc/25/92/41/359259241.db2.gz TVQGZJTXMRTBKG-MCIONIFRSA-N 0 0 290.363 0.946 40 0 CCABRN CN1C[C@H](CO)CC12CN(C(=O)c1ccco1)C2 ZINC000585093783 359246156 /nfs/dbraw/zinc/24/61/56/359246156.db2.gz FWMBJCKJIPRPOJ-SNVBAGLBSA-N 0 0 250.298 0.418 40 0 CCABRN CCOCc1nnc2n1CCN(CC(=O)N(C)C)[C@H]2C ZINC000585097025 359247848 /nfs/dbraw/zinc/24/78/48/359247848.db2.gz GRGOUHCINAMZPH-JTQLQIEISA-N 0 0 281.360 0.279 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)CC[C@@H]2CCCO2)[C@@H]1O ZINC000585286110 359260779 /nfs/dbraw/zinc/26/07/79/359260779.db2.gz JGWFNTVQUOGNIT-SFTQSGBHSA-N 0 0 287.356 0.179 40 0 CCABRN O=C(c1cccnn1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585289603 359261481 /nfs/dbraw/zinc/26/14/81/359261481.db2.gz SDFAQKFCZBRKGN-ZDUSSCGKSA-N 0 0 261.281 0.441 40 0 CCABRN COc1ncc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)cn1 ZINC000585289309 359261678 /nfs/dbraw/zinc/26/16/78/359261678.db2.gz PMCQESJXDRALRJ-CQSZACIVSA-N 0 0 291.307 0.449 40 0 CCABRN O=C(C=Cc1c[nH]cn1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585291959 359263361 /nfs/dbraw/zinc/26/33/61/359263361.db2.gz UDRXAYWBHUVZED-BYNAWZOMSA-N 0 0 265.313 0.204 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)Cc2cc(C)on2)[C@@H]1O ZINC000585292281 359263510 /nfs/dbraw/zinc/26/35/10/359263510.db2.gz ZUYVWWOGZMPEQU-UTUOFQBUSA-N 0 0 256.302 0.190 40 0 CCABRN Cn1ccnc1CN1C[C@H](c2ccccc2)[C@@H](O)[C@H]1CO ZINC000585292707 359263787 /nfs/dbraw/zinc/26/37/87/359263787.db2.gz NOXBSEIYLDFTGM-IIAWOOMASA-N 0 0 287.363 0.741 40 0 CCABRN CC(C)Nc1ncc(C2=NO[C@](C)(C(N)=O)C2)cn1 ZINC000226084398 189769533 /nfs/dbraw/zinc/76/95/33/189769533.db2.gz SAFCFJXGTJSZLS-LBPRGKRZSA-N 0 0 263.301 0.665 40 0 CCABRN CN(CCC(N)=O)S(=O)(=O)N1CCCCCC1 ZINC000332030824 204406198 /nfs/dbraw/zinc/40/61/98/204406198.db2.gz RYQMWRVBSZVTBD-UHFFFAOYSA-N 0 0 263.363 0.964 40 0 CCABRN COc1ccc(CN2CCO[C@](C)(C(N)=O)C2)c(F)c1 ZINC000257207236 190011280 /nfs/dbraw/zinc/01/12/80/190011280.db2.gz BGYVDXIPOMSJQO-AWEZNQCLSA-N 0 0 282.315 0.911 40 0 CCABRN O=C(CN1CCC[C@H](c2ccnc(=O)[nH]2)C1)N1CCCC1 ZINC000257227005 190015463 /nfs/dbraw/zinc/01/54/63/190015463.db2.gz FNFAXVLSDKGXNU-LBPRGKRZSA-N 0 0 290.367 0.984 40 0 CCABRN Cc1cnn(CC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)c1 ZINC000257229435 190015853 /nfs/dbraw/zinc/01/58/53/190015853.db2.gz FYDBUPWCNYHJMO-JSGCOSHPSA-N 0 0 279.340 0.334 40 0 CCABRN Cc1nc([C@@H]2CN(Cc3nccn3C)CCO2)cc(=O)[nH]1 ZINC000257219315 190014086 /nfs/dbraw/zinc/01/40/86/190014086.db2.gz DGJQROMQBAAXHQ-LBPRGKRZSA-N 0 0 289.339 0.798 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2cnc(C3CC3)nc2)CCO1 ZINC000257250364 190019873 /nfs/dbraw/zinc/01/98/73/190019873.db2.gz JMFZBAYTIHFBHV-CQSZACIVSA-N 0 0 290.323 0.070 40 0 CCABRN Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1 ZINC000257248421 190020365 /nfs/dbraw/zinc/02/03/65/190020365.db2.gz JDQPGLVEFFWFNI-SNVBAGLBSA-N 0 0 295.368 0.630 40 0 CCABRN Cc1ccnc([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 ZINC000257268154 190024135 /nfs/dbraw/zinc/02/41/35/190024135.db2.gz MKMFXIGYSZKALS-GFCCVEGCSA-N 0 0 285.307 0.789 40 0 CCABRN CC(=O)N1CCN(Cc2ccccc2F)C[C@H]1C(N)=O ZINC000257254217 190021166 /nfs/dbraw/zinc/02/11/66/190021166.db2.gz KCFSJOYEHVCFDF-ZDUSSCGKSA-N 0 0 279.315 0.344 40 0 CCABRN O=C(c1cnco1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257257491 190021394 /nfs/dbraw/zinc/02/13/94/190021394.db2.gz KPVRBTXACYJGJG-LBPRGKRZSA-N 0 0 288.307 0.938 40 0 CCABRN O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1cnc(C2CC2)nc1 ZINC000257261390 190022390 /nfs/dbraw/zinc/02/23/90/190022390.db2.gz LHCPJSOJMGAOCZ-IJLUTSLNSA-N 0 0 277.324 0.358 40 0 CCABRN Cc1cnc(C(=O)N2CCO[C@H](c3cccc(N)n3)C2)cn1 ZINC000257280023 190025845 /nfs/dbraw/zinc/02/58/45/190025845.db2.gz OJDOHSHOUQEWDE-ZDUSSCGKSA-N 0 0 299.334 0.976 40 0 CCABRN Cc1cc(C(=O)N2CCC(CO)CC2)n2nccc2n1 ZINC000257294289 190028800 /nfs/dbraw/zinc/02/88/00/190028800.db2.gz QTKWYNPYYBETDH-UHFFFAOYSA-N 0 0 274.324 0.882 40 0 CCABRN COc1cccc(F)c1CN1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000257308284 190031020 /nfs/dbraw/zinc/03/10/20/190031020.db2.gz TWDWYVUXLGEDHX-AAEUAGOBSA-N 0 0 280.299 0.534 40 0 CCABRN COCCN1CCO[C@H]2CCN(C(=O)C=C(C)C)C[C@@H]21 ZINC000108532113 285053365 /nfs/dbraw/zinc/05/33/65/285053365.db2.gz VPFSNVPTIPFLPE-KBPBESRZSA-N 0 0 282.384 0.901 40 0 CCABRN COC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)C1CCCCC1 ZINC000004270752 291899725 /nfs/dbraw/zinc/89/97/25/291899725.db2.gz RNQLTKZLQXXFGS-CYBMUJFWSA-N 0 0 296.367 0.799 40 0 biogenic,in-vitro CCABRN COC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000252515187 256689724 /nfs/dbraw/zinc/68/97/24/256689724.db2.gz HUWOEIJRDUXSEU-UPJWGTAASA-N 0 0 299.348 0.270 40 0 CCABRN O=C(CC1CCCC1)NC[C@@H]1Cn2nncc2CO1 ZINC000096199142 256820120 /nfs/dbraw/zinc/82/01/20/256820120.db2.gz LEXQOSSUJYQLBI-GFCCVEGCSA-N 0 0 264.329 0.873 40 0 CCABRN CS(=O)(=O)N1CCC2(CN(C(=O)c3cccnc3)C2)C1 ZINC000096202613 256822245 /nfs/dbraw/zinc/82/22/45/256822245.db2.gz DBXZKGPZPBDNEW-UHFFFAOYSA-N 0 0 295.364 0.189 40 0 CCABRN O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1CC1CC1 ZINC000096245035 256830948 /nfs/dbraw/zinc/83/09/48/256830948.db2.gz XDGLLHRJYWDICS-NEPJUHHUSA-N 0 0 258.325 0.781 40 0 CCABRN COc1ccc(N)cc1S(=O)(=O)N1CCC(O)CC1 ZINC000021809928 388797136 /nfs/dbraw/zinc/79/71/36/388797136.db2.gz FPLCJHFFDSYILZ-UHFFFAOYSA-N 0 0 286.353 0.423 40 0 CCABRN Cn1ccs/c1=N/C(=O)CNC(=O)C(C)(C)C ZINC000022972458 388799793 /nfs/dbraw/zinc/79/97/93/388799793.db2.gz KIMZRVMFMAOZHZ-JLHYYAGUSA-N 0 0 255.343 0.676 40 0 CCABRN CC(=O)N1CCN2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1 ZINC000004270851 388759093 /nfs/dbraw/zinc/75/90/93/388759093.db2.gz FCDJNNRNVUVHAD-GFCCVEGCSA-N 0 0 279.340 0.814 40 0 biogenic,in-vitro CCABRN CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@]3(CNO)OC[C@@H]2O1 ZINC000005742086 388763596 /nfs/dbraw/zinc/76/35/96/388763596.db2.gz NYZLPOJPONCKGW-FNOROQBZSA-N 0 0 275.301 0.363 40 0 CCABRN CCc1nn(CC(N)=O)c(=O)c2cc3oc(C)cc3n21 ZINC000012115520 388779062 /nfs/dbraw/zinc/77/90/62/388779062.db2.gz PUMVCXRMDFZZLF-UHFFFAOYSA-N 0 0 274.280 0.598 40 0 CCABRN CO[C@@H]1[C@@H](O)[C@@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000034135990 388834816 /nfs/dbraw/zinc/83/48/16/388834816.db2.gz KCXVHILKGUDBTH-MBIARJLFSA-N 0 0 296.319 0.848 40 0 CCABRN CC(C)COC(=S)NC[C@H]1CCS(=O)(=O)C1 ZINC000040166717 388851281 /nfs/dbraw/zinc/85/12/81/388851281.db2.gz LVRSOOJVEUDJHR-SECBINFHSA-N 0 0 265.400 0.968 40 0 CCABRN CN1CCN(c2c(Cl)cncc2S(N)(=O)=O)CC1 ZINC000072210711 388960669 /nfs/dbraw/zinc/96/06/69/388960669.db2.gz GESZSQKIVMVKBF-UHFFFAOYSA-N 0 0 290.776 0.134 40 0 CCABRN CNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 ZINC000072241794 388960957 /nfs/dbraw/zinc/96/09/57/388960957.db2.gz UJRBJCPSHZLPIW-NEPJUHHUSA-N 0 0 266.272 0.470 40 0 CCABRN COc1cc([C@H]2C[C@@]2([NH3+])C(=O)[O-])cc(OC)c1O ZINC000062713205 388938966 /nfs/dbraw/zinc/93/89/66/388938966.db2.gz DBLLJIVVSFDCFT-KRTXAFLBSA-N 0 0 253.254 0.679 40 0 CCABRN CCN1CCN(S(=O)(=O)c2cnccc2NC)CC1 ZINC000071226756 388956732 /nfs/dbraw/zinc/95/67/32/388956732.db2.gz DVKNEUQNAPAPIE-UHFFFAOYSA-N 0 0 284.385 0.450 40 0 CCABRN Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)C2CCOCC2)cn1 ZINC000096200188 389051517 /nfs/dbraw/zinc/05/15/17/389051517.db2.gz LKYLRUVBGFCDRG-UONOGXRCSA-N 0 0 293.367 0.351 40 0 CCABRN COC[C@@H]1Cn2cncc2CN(c2cc(OC)ncn2)C1 ZINC000096216748 389052715 /nfs/dbraw/zinc/05/27/15/389052715.db2.gz MARNXJHQOWOJOR-NSHDSACASA-N 0 0 289.339 0.965 40 0 CCABRN COCCN1C(=O)CCC12CCN(C(=O)N(C)C)CC2 ZINC000096228052 389053722 /nfs/dbraw/zinc/05/37/22/389053722.db2.gz LNGGIBQQDGRWGI-UHFFFAOYSA-N 0 0 283.372 0.771 40 0 CCABRN CCN1C[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]2C1=O ZINC000096244954 389055928 /nfs/dbraw/zinc/05/59/28/389055928.db2.gz WUOVZOABXCKNKH-MNOVXSKESA-N 0 0 261.325 0.575 40 0 CCABRN CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)c3ccno3)C[C@H]21 ZINC000096246288 389056135 /nfs/dbraw/zinc/05/61/35/389056135.db2.gz VAXNWQPJEKRQMI-ZYHUDNBSSA-N 0 0 293.323 0.382 40 0 CCABRN CC(=O)N1CCO[C@@H]2CCN(C(=O)c3cc[nH]n3)CC[C@H]21 ZINC000096249511 389056759 /nfs/dbraw/zinc/05/67/59/389056759.db2.gz NGTBVCONFQYKHK-CHWSQXEVSA-N 0 0 292.339 0.262 40 0 CCABRN CC(C)CNC(=O)N1C[C@H]2C[C@@H](C(=O)N(C)C)[C@@H](C1)O2 ZINC000096252853 389057164 /nfs/dbraw/zinc/05/71/64/389057164.db2.gz KQXZPKLNFKBGJK-IJLUTSLNSA-N 0 0 283.372 0.530 40 0 CCABRN COc1nn(C)c2c1CCCN(C(=O)c1ccnnc1)C2 ZINC000096254434 389057452 /nfs/dbraw/zinc/05/74/52/389057452.db2.gz NQUHDHVUGHPXJX-UHFFFAOYSA-N 0 0 287.323 0.807 40 0 CCABRN C=CC(=O)N1CCc2onc(Cn3cccn3)c2C1 ZINC000096259780 389058333 /nfs/dbraw/zinc/05/83/33/389058333.db2.gz JSFXAHWYBYLSPF-UHFFFAOYSA-N 0 0 258.281 0.990 40 0 CCABRN CC(=O)[C@@](Cl)(I)S(C)(=O)=O ZINC000096518253 389063272 /nfs/dbraw/zinc/06/32/72/389063272.db2.gz LXYIQLCPDHRPEL-SCSAIBSYSA-N 0 0 296.513 0.948 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(F)cc1 ZINC000096525229 389064679 /nfs/dbraw/zinc/06/46/79/389064679.db2.gz KLDVCIRPTLFFQT-GHMZBOCLSA-N 0 0 261.318 0.621 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2ccc(F)cc2)OC[C@@H](CO)O1 ZINC000096531694 389065525 /nfs/dbraw/zinc/06/55/25/389065525.db2.gz DHTVAKXFTJYRET-VXGBXAGGSA-N 0 0 290.312 0.431 40 0 CCABRN CN(C)C(=O)CCC(=O)N1CCC2(COC2)CC1 ZINC000096051256 389043855 /nfs/dbraw/zinc/04/38/55/389043855.db2.gz HSTNMGRAXBDIFN-UHFFFAOYSA-N 0 0 254.330 0.494 40 0 CCABRN CC(C)N1CCO[C@H]2CN(C(=O)N3CCCC3)C[C@H]21 ZINC000096054292 389044013 /nfs/dbraw/zinc/04/40/13/389044013.db2.gz WXQBIMAYKNZUPX-OLZOCXBDSA-N 0 0 267.373 0.996 40 0 CCABRN CC(C)NC(=O)c1noc2c1CN(S(C)(=O)=O)CC2 ZINC000096083716 389045169 /nfs/dbraw/zinc/04/51/69/389045169.db2.gz FNRFZPHUSYVACH-UHFFFAOYSA-N 0 0 287.341 0.131 40 0 CCABRN OCCN1CCO[C@@H](COc2ccccc2F)C1 ZINC000217485987 389134422 /nfs/dbraw/zinc/13/44/22/389134422.db2.gz LASYXQQTTSHEEK-LLVKDONJSA-N 0 0 255.289 0.898 40 0 CCABRN CCOC(=O)[C@]1(N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218011217 389135466 /nfs/dbraw/zinc/13/54/66/389135466.db2.gz YOIZTBSOSVVTPG-GVXVVHGQSA-N 0 0 283.349 0.458 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218027908 389135969 /nfs/dbraw/zinc/13/59/69/389135969.db2.gz AGHDKOQXGORWCF-FOGDFJRCSA-N 0 0 269.322 0.369 40 0 CCABRN CC(C)NC(=O)[C@H]1CN(C2CCOCC2)Cc2ccnn21 ZINC000248027080 389244194 /nfs/dbraw/zinc/24/41/94/389244194.db2.gz WHHICVBAJVFCIV-CQSZACIVSA-N 0 0 292.383 0.943 40 0 CCABRN O=C(NCCCCCO)C(=O)NCc1cccs1 ZINC000408709671 389376244 /nfs/dbraw/zinc/37/62/44/389376244.db2.gz FDECZYLNBMXASM-UHFFFAOYSA-N 0 0 270.354 0.643 40 0 CCABRN CCCN1C[C@H]2NS(=O)(=O)c3ccccc3O[C@H]2C1 ZINC000514288965 390466066 /nfs/dbraw/zinc/46/60/66/390466066.db2.gz DOTJHKBFQGCTDJ-PWSUYJOCSA-N 0 0 282.365 0.820 40 0 biogenic,in-vitro CCABRN COC(=O)c1cn(C)nc1COC[C@@H]1CCCO1 ZINC000575441341 390840988 /nfs/dbraw/zinc/84/09/88/390840988.db2.gz DDYFHZRWDCVNAL-VIFPVBQESA-N 0 0 254.286 0.902 40 0 CCABRN CS(=O)(=O)NCC[C@H]1CCCN(c2cnccn2)C1 ZINC000072368905 134987381 /nfs/dbraw/zinc/98/73/81/134987381.db2.gz DMQPRRXSECCWHA-LLVKDONJSA-N 0 0 284.385 0.632 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cn3cc(C)ccc3n2)[C@H]1O ZINC000257218142 285731149 /nfs/dbraw/zinc/73/11/49/285731149.db2.gz DBZQBXMLKRKOGF-MPKXVKKWSA-N 0 0 289.335 0.911 40 0 CCABRN O=C(COC(=O)c1cccnc1)N1CCOCC1 ZINC000006226017 397372231 /nfs/dbraw/zinc/37/22/31/397372231.db2.gz VAKVJLLBXYLWGR-UHFFFAOYSA-N 0 0 250.254 0.097 40 0 CCABRN CCO[C@@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@@H]1OC ZINC000004933650 286421424 /nfs/dbraw/zinc/42/14/24/286421424.db2.gz ZSHAELXJHFHWNR-IZOAKFFESA-N 0 0 278.326 0.551 40 0 CCABRN C[C@H]1CCCC[C@@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O ZINC000255187499 299772419 /nfs/dbraw/zinc/77/24/19/299772419.db2.gz DXWJREUBDPNGAF-VHSXEESVSA-N 0 0 281.360 0.011 40 0 CCABRN CCOC(=O)[C@@H]1CCCN1C(=O)C1(NC(C)=O)CCCC1 ZINC000002045206 169771720 /nfs/dbraw/zinc/77/17/20/169771720.db2.gz ZJQMTBZHLGFVPG-LBPRGKRZSA-N 0 0 296.367 0.989 40 0 CCABRN COC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C ZINC000002944929 169845624 /nfs/dbraw/zinc/84/56/24/169845624.db2.gz ANHLFUWXEKATOI-SNVBAGLBSA-N 0 0 288.344 0.825 40 0 CCABRN CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)[C@H](C)C1 ZINC000004578937 169986187 /nfs/dbraw/zinc/98/61/87/169986187.db2.gz RKWSOXSZSDHHHL-SECBINFHSA-N 0 0 268.313 0.004 40 0 CCABRN OC[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2s1 ZINC000004777681 170015467 /nfs/dbraw/zinc/01/54/67/170015467.db2.gz WHLUZAJJTDNZKX-JEZHCXPESA-N 0 0 255.295 0.044 40 0 CCABRN CC1(C)O[C@H]2O[C@@H](CNC(=O)c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000005063303 170062717 /nfs/dbraw/zinc/06/27/17/170062717.db2.gz KSJJBBYXAUEDAV-KZVDOYCCSA-N 0 0 293.319 0.654 40 0 CCABRN C[C@@H]1CCC[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O ZINC000005082347 170065024 /nfs/dbraw/zinc/06/50/24/170065024.db2.gz QBQZXZIYUPVIFD-IDTAVKCVSA-N 0 0 269.341 0.587 40 0 CCABRN O=S1(=O)C[C@H](NC(=S)Nc2ccccc2)[C@H](O)C1 ZINC000005672485 170126383 /nfs/dbraw/zinc/12/63/83/170126383.db2.gz DUQSANORCQADLA-VHSXEESVSA-N 0 0 286.378 0.131 40 0 CCABRN CCCCN1C(=O)C(=O)[C@H](C(=O)OCC)[C@H]1C(=O)OCC ZINC000005734600 170135185 /nfs/dbraw/zinc/13/51/85/170135185.db2.gz PZTDLNWYWRDZFH-ZJUUUORDSA-N 0 0 299.323 0.309 40 0 CCABRN CNC(=S)Nc1cccc(NC(=S)NC)n1 ZINC000005798175 170141377 /nfs/dbraw/zinc/14/13/77/170141377.db2.gz JGALLZDDWIIFJZ-UHFFFAOYSA-N 0 0 255.372 0.914 40 0 CCABRN Cc1ccc(OCCOCn2ccc(=O)[nH]c2=O)cc1 ZINC000006233929 170184500 /nfs/dbraw/zinc/18/45/00/170184500.db2.gz FQIALJIEDDBLRH-UHFFFAOYSA-N 0 0 276.292 0.898 40 0 CCABRN CC(C)OCCCNC(=O)C(=O)NCc1ccccn1 ZINC000006328090 170191865 /nfs/dbraw/zinc/19/18/65/170191865.db2.gz QQVWUUVGDNQNJX-UHFFFAOYSA-N 0 0 279.340 0.629 40 0 CCABRN COC(=O)CNC(=O)[C@@H](N)CSC(=O)c1ccccc1 ZINC000006482260 170205086 /nfs/dbraw/zinc/20/50/86/170205086.db2.gz OHSGXPAYZXLYPP-JTQLQIEISA-N 0 0 296.348 0.177 40 0 CCABRN CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 ZINC000006497061 170207110 /nfs/dbraw/zinc/20/71/10/170207110.db2.gz YFDCWUFYYJGINT-UHFFFAOYSA-N 0 0 286.353 0.452 40 0 CCABRN CNC(=O)c1cc(S(=O)(=O)N(C)C)c(C)s1 ZINC000006679478 170225909 /nfs/dbraw/zinc/22/59/09/170225909.db2.gz GKWZJYWWXRLZAE-UHFFFAOYSA-N 0 0 262.356 0.666 40 0 CCABRN COc1cccc(NC(=O)C(=O)NCCCCCO)c1 ZINC000008167682 170322367 /nfs/dbraw/zinc/32/23/67/170322367.db2.gz FOQOHBZYWNXTSB-UHFFFAOYSA-N 0 0 280.324 0.913 40 0 CCABRN COCCNC(=O)C(=O)NCc1ccccc1C ZINC000009232601 170367944 /nfs/dbraw/zinc/36/79/44/170367944.db2.gz MKBFXPVLFZPFCG-UHFFFAOYSA-N 0 0 250.298 0.374 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1cc(OC)ccc1OC ZINC000009855560 170386695 /nfs/dbraw/zinc/38/66/95/170386695.db2.gz DDRABTPFGDXABD-VIFPVBQESA-N 0 0 296.323 0.529 40 0 CCABRN Cc1ccnn1CCNC(=O)c1cccn2nnnc12 ZINC000019238524 170757968 /nfs/dbraw/zinc/75/79/68/170757968.db2.gz SMIFIDNVJDETEL-UHFFFAOYSA-N 0 0 271.284 0.059 40 0 CCABRN Cc1nn(CC(=O)N[C@H](C)Cn2cncn2)c(C)c1C ZINC000019556554 170827377 /nfs/dbraw/zinc/82/73/77/170827377.db2.gz IMZAGBAJDAGJKP-SECBINFHSA-N 0 0 276.344 0.605 40 0 CCABRN CS(=O)(=O)N(CC(N)=O)c1ccc(Cl)cc1 ZINC000022273282 171383509 /nfs/dbraw/zinc/38/35/09/171383509.db2.gz HSZWRMGJSZUOMK-UHFFFAOYSA-N 0 0 262.718 0.591 40 0 CCABRN Cn1nc(C(=O)NCC(F)F)cc1C(=O)NCC(F)F ZINC000036617951 172641895 /nfs/dbraw/zinc/64/18/95/172641895.db2.gz OJXPIJYWJAJJAO-UHFFFAOYSA-N 0 0 296.224 0.410 40 0 CCABRN Cc1ccc(CN2CN=C(NS(C)(=O)=O)NC2)cc1 ZINC000040387234 174251859 /nfs/dbraw/zinc/25/18/59/174251859.db2.gz UKIDHRFGXUNPNZ-UHFFFAOYSA-N 0 0 282.369 0.220 40 0 CCABRN CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2)cn1 ZINC000072239276 176346968 /nfs/dbraw/zinc/34/69/68/176346968.db2.gz ATHRNJNBLVBKCJ-UHFFFAOYSA-N 0 0 272.374 0.400 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)C2CCCC2)CCO1 ZINC000072379275 176385508 /nfs/dbraw/zinc/38/55/08/176385508.db2.gz QLVUAIOOGGUQLD-ZDUSSCGKSA-N 0 0 254.330 0.540 40 0 CCABRN COc1cccc(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)c1 ZINC000072379544 176386398 /nfs/dbraw/zinc/38/63/98/176386398.db2.gz WUDHTQQMMCZWQA-OAHLLOKOSA-N 0 0 292.335 0.341 40 0 CCABRN Cc1cccnc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000072379921 176387279 /nfs/dbraw/zinc/38/72/79/176387279.db2.gz AFOISIABZPWMDS-CYBMUJFWSA-N 0 0 263.297 0.106 40 0 CCABRN COCCn1cnnc1[C@@H]1CCCCN1S(C)(=O)=O ZINC000072385115 176389234 /nfs/dbraw/zinc/38/92/34/176389234.db2.gz CHUSENDLQUUTEW-JTQLQIEISA-N 0 0 288.373 0.411 40 0 CCABRN Cc1nccc([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1 ZINC000072385287 176389930 /nfs/dbraw/zinc/38/99/30/176389930.db2.gz LBBGSVPNELFOPV-ZDUSSCGKSA-N 0 0 285.307 0.789 40 0 CCABRN Cc1cc(=O)[nH]c(C2CN(C(=O)c3ccn(C)n3)C2)n1 ZINC000072385779 176390386 /nfs/dbraw/zinc/39/03/86/176390386.db2.gz IPUUNCKEBIJASA-UHFFFAOYSA-N 0 0 273.296 0.051 40 0 CCABRN NC(=O)c1c[nH]nc1[C@H]1CCCN1C(=O)Cn1cccn1 ZINC000072388649 176393525 /nfs/dbraw/zinc/39/35/25/176393525.db2.gz HWUAYQZWHJRMPZ-SNVBAGLBSA-N 0 0 288.311 0.069 40 0 CCABRN O=C(c1ccc2nsnc2c1)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162470 176669749 /nfs/dbraw/zinc/66/97/49/176669749.db2.gz ZLLLGLCZJSRTOK-XVKPBYJWSA-N 0 0 275.289 0.831 40 0 CCABRN CC(=O)O[C@H](C)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000004804108 277093738 /nfs/dbraw/zinc/09/37/38/277093738.db2.gz DRGGRGCCCZZWAL-IEBDPFPHSA-N 0 0 251.282 0.889 40 0 CCABRN COC[C@H]1CN(Cc2cccnc2)Cc2nnn(C)c21 ZINC000096060614 277267577 /nfs/dbraw/zinc/26/75/77/277267577.db2.gz ROZSQTZBQWFBTQ-GFCCVEGCSA-N 0 0 273.340 0.956 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O ZINC000218137310 277269634 /nfs/dbraw/zinc/26/96/34/277269634.db2.gz HUWOEIJRDUXSEU-AVGNSLFASA-N 0 0 299.348 0.270 40 0 CCABRN COc1cccc(-n2nnc3c2nc(N)nc3N)c1 ZINC000013285459 277451295 /nfs/dbraw/zinc/45/12/95/277451295.db2.gz JAMCVWXBRGICRC-UHFFFAOYSA-N 0 0 257.257 0.384 40 0 CCABRN CC(=O)N1CC[N@H+](CC(=O)[O-])C[C@H]1c1ccccc1 ZINC000257312158 278040392 /nfs/dbraw/zinc/04/03/92/278040392.db2.gz UMSBBEGMRJXAOC-ZDUSSCGKSA-N 0 0 262.309 0.976 40 0 CCABRN Cc1nc2c(c(N3CCN(C)CC3)n1)CCN(C)C2 ZINC000019286221 282010167 /nfs/dbraw/zinc/01/01/67/282010167.db2.gz UWIRVYIRXFABRI-UHFFFAOYSA-N 0 0 261.373 0.525 40 0 CCABRN COC[C@H]1Cn2ccnc2CN(C(=O)C2CCOCC2)C1 ZINC000096059112 293240559 /nfs/dbraw/zinc/24/05/59/293240559.db2.gz VTAVCGXTDAQLIW-LBPRGKRZSA-N 0 0 293.367 0.915 40 0 CCABRN Cn1c(Br)c(Br)c(=O)n(C)c1=O ZINC000001582901 294146261 /nfs/dbraw/zinc/14/62/61/294146261.db2.gz YCGMYNCOILCELC-UHFFFAOYSA-N 0 0 297.934 0.609 40 0 CCABRN CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCCO ZINC000222743490 526499665 /nfs/dbraw/zinc/49/96/65/526499665.db2.gz OWQUELBUSBGAOB-LLVKDONJSA-N 0 0 264.325 0.532 40 0 CCABRN COCCCNC(=O)C(=O)NCCCc1ccccc1 ZINC000242951551 536551378 /nfs/dbraw/zinc/55/13/78/536551378.db2.gz HFFLQDBIXGXXKC-UHFFFAOYSA-N 0 0 278.352 0.888 40 0 CCABRN Nc1cc(S(N)(=O)=O)ccc1OC(F)(F)F ZINC000204776539 570344745 /nfs/dbraw/zinc/34/47/45/570344745.db2.gz AAKSWURKZKZVKX-UHFFFAOYSA-N 0 0 256.205 0.815 40 0 CCABRN CC(C)n1ncc(N)c1C(=O)NC[C@H]1CCCO1 ZINC000685936147 570388524 /nfs/dbraw/zinc/38/85/24/570388524.db2.gz HLYXVBNEQVHKJE-SECBINFHSA-N 0 0 252.318 0.955 40 0 CCABRN COC1(CN2C(=O)[C@@H]3C[C@H](F)CN3C2=O)CCC1 ZINC000348555414 815585647 /nfs/dbraw/zinc/58/56/47/815585647.db2.gz OWXGPUYIJARITD-IUCAKERBSA-N 0 0 256.277 0.930 40 0 CCABRN O[C@@H]1C[C@H]2[C@H]3C[C@H](O)[C@H]4[C@@H]5[C@@H](O)C[C@H]6[C@H]1[C@H]2[C@H]([C@H]34)[C@H]65 ZINC000104290374 230393585 /nfs/dbraw/zinc/39/35/85/230393585.db2.gz XQXSPPJNMCEGCY-RTXPNFGXSA-N 0 0 262.349 0.483 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN(C(=O)N(C)C)C1 ZINC000096059110 185078687 /nfs/dbraw/zinc/07/86/87/185078687.db2.gz NQEVABIQCYPNJY-SNVBAGLBSA-N 0 0 252.318 0.643 40 0 CCABRN COCC(=O)N1Cc2cnn(C)c2[C@H](COCC2CC2)C1 ZINC000096060125 185080473 /nfs/dbraw/zinc/08/04/73/185080473.db2.gz XUJIFVRWOLVYTO-ZDUSSCGKSA-N 0 0 293.367 0.919 40 0 CCABRN COC[C@@H]1CN(C(=O)C2CCOCC2)Cc2nnn(C)c21 ZINC000096060651 185082648 /nfs/dbraw/zinc/08/26/48/185082648.db2.gz QAVGLDQKYMSVBB-NSHDSACASA-N 0 0 294.355 0.314 40 0 CCABRN COCC[C@H]1CO[C@@]2(CCN(C(=O)Cn3cccn3)C2)C1 ZINC000096072112 185088771 /nfs/dbraw/zinc/08/87/71/185088771.db2.gz KCJZIZWVACPOOC-HIFRSBDPSA-N 0 0 293.367 0.927 40 0 CCABRN CN(C)C(=O)N1C[C@@H]2[C@H](C1)OCCN2c1ncccn1 ZINC000096054448 349616568 /nfs/dbraw/zinc/61/65/68/349616568.db2.gz FXCNSLJIZANDSP-MNOVXSKESA-N 0 0 277.328 0.048 40 0 CCABRN CC(C)NC(=O)[C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2 ZINC000096252867 349618748 /nfs/dbraw/zinc/61/87/48/349618748.db2.gz KIZJLABNRKRCES-GRYCIOLGSA-N 0 0 276.340 0.595 40 0 CCABRN CNC(=O)N1CCN(c2ccnc(Cl)n2)CC1 ZINC000096310680 349618943 /nfs/dbraw/zinc/61/89/43/349618943.db2.gz OHGKONGPMFBJKV-UHFFFAOYSA-N 0 0 255.709 0.591 40 0 CCABRN c1ncn(Cc2cnc3n2CCN(c2ncccn2)C3)n1 ZINC000096201139 349617735 /nfs/dbraw/zinc/61/77/35/349617735.db2.gz YSDDLUZHJXIRBI-UHFFFAOYSA-N 0 0 282.311 0.333 40 0 CCABRN CC(=O)N[C@H](c1c(C)[nH][nH]c1=O)C(Cl)(Cl)Cl ZINC000100989715 349660783 /nfs/dbraw/zinc/66/07/83/349660783.db2.gz XFTHKTNRRGKVAM-NTSWFWBYSA-N 0 0 286.546 0.983 40 0 CCABRN O=C1OCCC1=CNCCCNC=C1CCOC1=O ZINC000104158849 349709961 /nfs/dbraw/zinc/70/99/61/349709961.db2.gz PFHXZJCFODGLEB-WGEIWTTOSA-N 0 0 266.297 0.217 40 0 CCABRN CN(C)n1nnc2ccc(Br)cc2c1=O ZINC000238293636 282335272 /nfs/dbraw/zinc/33/52/72/282335272.db2.gz RDLWQSXIRWXZDM-UHFFFAOYSA-N 0 0 269.102 0.752 40 0 CCABRN CCC1(C2CCC(OC)CC2)C(=O)NC(=O)NC1=O ZINC000003845062 282347596 /nfs/dbraw/zinc/34/75/96/282347596.db2.gz ANZMORGMQJQNTC-UHFFFAOYSA-N 0 0 268.313 0.954 40 0 CCABRN CC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O ZINC000001344689 347954615 /nfs/dbraw/zinc/95/46/15/347954615.db2.gz AYXJSRKOEHOXKT-UHFFFAOYSA-N 0 0 287.254 0.705 40 0 CCABRN COC(=O)C(Cc1ccccc1C(N)=O)(OC)OC ZINC000001584333 347956991 /nfs/dbraw/zinc/95/69/91/347956991.db2.gz JPFAFEHHCZOHPG-UHFFFAOYSA-N 0 0 267.281 0.490 40 0 CCABRN Cc1cn(CCCn2cnc3cncnc32)c(=O)[nH]c1=O ZINC000001588609 347958008 /nfs/dbraw/zinc/95/80/08/347958008.db2.gz YPYYELYRORTPAC-UHFFFAOYSA-N 0 0 286.295 0.075 40 0 CCABRN CCOC(=O)[C@@H]1[C@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O ZINC000001704928 347960874 /nfs/dbraw/zinc/96/08/74/347960874.db2.gz NZNQCKYUHRBTAI-IFUGULHKSA-N 0 0 299.367 0.799 40 0 CCABRN CC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000002508273 347968371 /nfs/dbraw/zinc/96/83/71/347968371.db2.gz MPDOETDMJHDGGV-QWRGUYRKSA-N 0 0 266.297 0.241 40 0 CCABRN Cc1c(S(=O)(=O)NCc2ccco2)cnn1C ZINC000002803883 347973150 /nfs/dbraw/zinc/97/31/50/347973150.db2.gz XUSVVODFLVNJRZ-UHFFFAOYSA-N 0 0 255.299 0.800 40 0 CCABRN COc1ccc(OC)c(-n2nnnc2SCC(N)=O)c1 ZINC000000415289 347946910 /nfs/dbraw/zinc/94/69/10/347946910.db2.gz SVGPLACKKDUBQY-UHFFFAOYSA-N 0 0 295.324 0.257 40 0 CCABRN CCOc1cccc(CO)c1OCC(=O)N1CCOCC1 ZINC000000571380 347950788 /nfs/dbraw/zinc/95/07/88/347950788.db2.gz MSKDLDCMGVUHNG-UHFFFAOYSA-N 0 0 295.335 0.815 40 0 CCABRN Cc1cc(C)n2nc(C(=O)N3CCOCC3)nc2n1 ZINC000000807058 347951290 /nfs/dbraw/zinc/95/12/90/347951290.db2.gz ONBHCKYNNVAAEJ-UHFFFAOYSA-N 0 0 261.285 0.214 40 0 CCABRN CCOC(=O)C[C@@H](C)c1cn(C)c(=O)n(C)c1=O ZINC000003846645 347986706 /nfs/dbraw/zinc/98/67/06/347986706.db2.gz HFWVAJBJUHRHJD-MRVPVSSYSA-N 0 0 254.286 0.141 40 0 CCABRN CC(C)NC(=O)N1CCN2C(=O)N(C(C)C)C(=O)[C@H]2C1 ZINC000004270849 347992218 /nfs/dbraw/zinc/99/22/18/347992218.db2.gz WWKKPNCGPGIDLB-SNVBAGLBSA-N 0 0 282.344 0.461 40 0 biogenic,in-vitro CCABRN Cn1ncc2c1nc(NCCO)nc2N1CCCCC1 ZINC000007450041 348007322 /nfs/dbraw/zinc/00/73/22/348007322.db2.gz MJRMPLRTVKLXDF-UHFFFAOYSA-N 0 0 276.344 0.758 40 0 CCABRN COCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C ZINC000010130010 348014673 /nfs/dbraw/zinc/01/46/73/348014673.db2.gz DNJVXFSXTMUPNJ-ZJUUUORDSA-N 0 0 288.344 0.119 40 0 CCABRN CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2CC)n1C ZINC000013212586 348025715 /nfs/dbraw/zinc/02/57/15/348025715.db2.gz JRCFQDFZMOOLFG-UHFFFAOYSA-N 0 0 279.344 0.300 40 0 CCABRN CN1CCN(Cc2nnnn2Cc2ccccc2)CC1 ZINC000019590082 348065943 /nfs/dbraw/zinc/06/59/43/348065943.db2.gz AIPOGRDVGVXQOV-UHFFFAOYSA-N 0 0 272.356 0.469 40 0 CCABRN CN1CCN(CC(=O)NCCc2ccccc2)CC1 ZINC000019589991 348066018 /nfs/dbraw/zinc/06/60/18/348066018.db2.gz NLLIQNDTFGLBIG-UHFFFAOYSA-N 0 0 261.369 0.593 40 0 CCABRN O=C(N[C@@H]1CS[C@H](CO)[C@H]1O)c1ccccc1 ZINC000015108061 348038270 /nfs/dbraw/zinc/03/82/70/348038270.db2.gz WLVGJQLOEBBSPN-MXWKQRLJSA-N 0 0 253.323 0.254 40 0 CCABRN Cc1nc2n(n1)[C@H](C(=O)NCc1ccco1)CC(=O)N2 ZINC000017007387 348051806 /nfs/dbraw/zinc/05/18/06/348051806.db2.gz NGWKWPRRGAMECL-VIFPVBQESA-N 0 0 275.268 0.379 40 0 CCABRN Cc1ccn(C[C@H](C)C(=O)NCc2nccn2C)n1 ZINC000019238019 348058899 /nfs/dbraw/zinc/05/88/99/348058899.db2.gz CXVFOQYPIARIBF-JTQLQIEISA-N 0 0 261.329 0.878 40 0 CCABRN O=C(COc1ccc2c(c1)OCCO2)NCc1ncc[nH]1 ZINC000019346252 348059597 /nfs/dbraw/zinc/05/95/97/348059597.db2.gz IEOBYONGTMNIKO-UHFFFAOYSA-N 0 0 289.291 0.876 40 0 CCABRN Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)N(C)C)c1 ZINC000027973683 348103952 /nfs/dbraw/zinc/10/39/52/348103952.db2.gz GWTLTXIJTAIODD-UHFFFAOYSA-N 0 0 299.396 0.980 40 0 CCABRN Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1 ZINC000028711056 348108684 /nfs/dbraw/zinc/10/86/84/348108684.db2.gz UOORQSPLBHUQDQ-UHFFFAOYSA-N 0 0 254.253 0.957 40 0 in-vitro CCABRN COCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000031497386 348126476 /nfs/dbraw/zinc/12/64/76/348126476.db2.gz RQPOFMZQEHCVNG-SECBINFHSA-N 0 0 271.338 0.914 40 0 CCABRN OCc1cc(I)cc(CO)n1 ZINC000034236333 348149569 /nfs/dbraw/zinc/14/95/69/348149569.db2.gz LDXQIUGIOABMJH-UHFFFAOYSA-N 0 0 265.050 0.671 40 0 CCABRN O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C[C@H]1CCC[NH2+]1 ZINC000042170654 348268628 /nfs/dbraw/zinc/26/86/28/348268628.db2.gz QFWYDMMTFKSAKA-CHWSQXEVSA-N 0 0 276.336 0.941 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1C ZINC000042646054 348287408 /nfs/dbraw/zinc/28/74/08/348287408.db2.gz KORDSPFHORMYKS-SNVBAGLBSA-N 0 0 268.288 0.960 40 0 CCABRN CCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 ZINC000049932422 348461384 /nfs/dbraw/zinc/46/13/84/348461384.db2.gz GQCPDJNMPLYLHR-UHFFFAOYSA-N 0 0 254.311 0.633 40 0 CCABRN CCOC(=O)[C@H](C)NCCCC[C@H](N)C(=O)OC ZINC000065740843 348726398 /nfs/dbraw/zinc/72/63/98/348726398.db2.gz WJTUJLFAVAPQNV-UWVGGRQHSA-N 0 0 260.334 0.198 40 0 in-vitro CCABRN Cc1cc(N2CCN(C(=O)c3cnccn3)CC2)nc(C)n1 ZINC000069338830 348841945 /nfs/dbraw/zinc/84/19/45/348841945.db2.gz GQUHOBXVGUKYDN-UHFFFAOYSA-N 0 0 298.350 0.846 40 0 CCABRN CCOC(=O)c1ccc(Sc2nncn2N)c(N)c1 ZINC000070462381 348890767 /nfs/dbraw/zinc/89/07/67/348890767.db2.gz ZMFANONNONCWHN-UHFFFAOYSA-N 0 0 279.325 0.902 40 0 CCABRN O=S1(=O)CC[C@@H](N(CCO)Cc2cccc(F)c2)C1 ZINC000072971378 348939319 /nfs/dbraw/zinc/93/93/19/348939319.db2.gz MHQFVDTVKWIRKZ-CYBMUJFWSA-N 0 0 287.356 0.807 40 0 CCABRN CS(=O)(=O)N1CC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1 ZINC000107225881 186163468 /nfs/dbraw/zinc/16/34/68/186163468.db2.gz SSYCGYMSJLNBJI-ZYHUDNBSSA-N 0 0 299.352 0.048 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccccc2F)[C@@H]2CCO[C@@H]21 ZINC000108528563 186220831 /nfs/dbraw/zinc/22/08/31/186220831.db2.gz AISGMPUANZCFDA-CYZMBNFOSA-N 0 0 292.310 0.801 40 0 CCABRN CCN1CCO[C@H]2CCN(C(=O)[C@H]3CCOC3)C[C@@H]21 ZINC000108525486 186220921 /nfs/dbraw/zinc/22/09/21/186220921.db2.gz KNQPBHUZJLINCG-AVGNSLFASA-N 0 0 268.357 0.345 40 0 CCABRN COc1ccc(NC(=O)C(C)(C)NS(C)(=O)=O)cc1 ZINC000172916814 351017192 /nfs/dbraw/zinc/01/71/92/351017192.db2.gz KGETWNVFJVENRI-UHFFFAOYSA-N 0 0 286.353 0.962 40 0 CCABRN CCCOc1ccc(NC(=O)C(=O)NCCO)cc1 ZINC000192679553 351793589 /nfs/dbraw/zinc/79/35/89/351793589.db2.gz AVANCTHRZHIUDS-UHFFFAOYSA-N 0 0 266.297 0.522 40 0 CCABRN COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CO)O1 ZINC000214465857 351932640 /nfs/dbraw/zinc/93/26/40/351932640.db2.gz QLSZIUDKMLYFGR-DTWKUNHWSA-N 0 0 275.301 0.156 40 0 CCABRN O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CCSCC1 ZINC000217567968 351949087 /nfs/dbraw/zinc/94/90/87/351949087.db2.gz LESOBCUFEWKXRI-SECBINFHSA-N 0 0 279.365 0.450 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)CC[C@H](S(C)(=O)=O)C1 ZINC000217935620 351952591 /nfs/dbraw/zinc/95/25/91/351952591.db2.gz HMODHKGBWCCGNW-VIFPVBQESA-N 0 0 292.353 0.696 40 0 CCABRN CCn1c2ccc(S(=O)(=O)NC)cc2sc1=O ZINC000225685899 352010812 /nfs/dbraw/zinc/01/08/12/352010812.db2.gz GZUIMKDRCRQOST-UHFFFAOYSA-N 0 0 272.351 0.991 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218507041 351958816 /nfs/dbraw/zinc/95/88/16/351958816.db2.gz WJUWMOHRWGGGEJ-MBNYWOFBSA-N 0 0 297.376 0.925 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218530390 351960053 /nfs/dbraw/zinc/96/00/53/351960053.db2.gz MJMSROPJBIXBPJ-YWVKMMECSA-N 0 0 289.740 0.633 40 0 CCABRN CCC[C@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)C(=O)[O-] ZINC000218753729 351961056 /nfs/dbraw/zinc/96/10/56/351961056.db2.gz WIXKPWSSEMZIFO-LBPRGKRZSA-N 0 0 294.355 0.656 40 0 CCABRN CN1C[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O ZINC000225441320 352005580 /nfs/dbraw/zinc/00/55/80/352005580.db2.gz MIVLIADHFHVGGC-NSHDSACASA-N 0 0 295.364 0.427 40 0 biogenic,in-vitro CCABRN CNC(=S)Nc1nc(Cl)cc(N2CCOCC2)n1 ZINC000225880831 352016857 /nfs/dbraw/zinc/01/68/57/352016857.db2.gz LCCAKWZRAOKADZ-UHFFFAOYSA-N 0 0 287.776 0.883 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)NCCc1ccccc1 ZINC000225961868 352018599 /nfs/dbraw/zinc/01/85/99/352018599.db2.gz HVVBPTRBEUHHAB-UHFFFAOYSA-N 0 0 299.396 0.084 40 0 CCABRN Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1C ZINC000245232412 352317002 /nfs/dbraw/zinc/31/70/02/352317002.db2.gz VFSWYCIABRLYJU-YVECIDJPSA-N 0 0 253.298 0.154 40 0 CCABRN CC1(C)C[C@H]2[C@H](C1)[C@@](C)(O)CC1=C([C@@H](O)OC1=O)[C@H]2O ZINC000253387547 352532393 /nfs/dbraw/zinc/53/23/93/352532393.db2.gz MWDNWQAVYQDZQI-WXVLWKRNSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN COCCOCC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12 ZINC000257293147 352552918 /nfs/dbraw/zinc/55/29/18/352552918.db2.gz QOILQNYYZGPJSX-WFASDCNBSA-N 0 0 298.383 0.699 40 0 CCABRN CCOC(=O)CN1[C@H]2CC(=O)C[C@@H]1C[C@@H](C(=O)OCC)C2 ZINC000263584063 352593613 /nfs/dbraw/zinc/59/36/13/352593613.db2.gz JCXUVTNCQZYKOG-ZSBIGDGJSA-N 0 0 297.351 0.925 40 0 CCABRN CCOC[C@H]1CCN(C)C2(CN(C(=O)c3cc[nH]n3)C2)C1 ZINC000306135283 354173023 /nfs/dbraw/zinc/17/30/23/354173023.db2.gz OMLXCSIRGWUFOR-LBPRGKRZSA-N 0 0 292.383 0.983 40 0 CCABRN CCCc1nc(CN2CCC(S(N)(=O)=O)CC2)no1 ZINC000330366077 354329971 /nfs/dbraw/zinc/32/99/71/354329971.db2.gz WEBMUQVCLKTETF-UHFFFAOYSA-N 0 0 288.373 0.275 40 0 CCABRN CC(C)Nc1cc(-c2ccccn2)nc(NCCO)n1 ZINC000329006784 202148436 /nfs/dbraw/zinc/14/84/36/202148436.db2.gz LEZSPESEDYXIDO-UHFFFAOYSA-N 0 0 273.340 0.607 40 0 CCABRN CC(C)(C)OC(=O)N1CC(n2cc(C=O)nn2)C1 ZINC000409423262 358111696 /nfs/dbraw/zinc/11/16/96/358111696.db2.gz BCXPUKAGXLCCRS-UHFFFAOYSA-N 0 0 252.274 0.882 40 0 CCABRN CSCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 ZINC000575405298 359043923 /nfs/dbraw/zinc/04/39/23/359043923.db2.gz HITHZRQKFLPDJT-LLVKDONJSA-N 0 0 294.380 0.408 40 0 CCABRN CO[C@H]1CN(C(=O)CCc2cccnc2)C[C@H]1CC(N)=O ZINC000585275761 359258645 /nfs/dbraw/zinc/25/86/45/359258645.db2.gz AEFZVRAUGVXSRJ-OLZOCXBDSA-N 0 0 291.351 0.363 40 0 CCABRN Cn1cc(CN2Cc3ncn(C)c3C[C@@H]2CO)cn1 ZINC000585094747 359246829 /nfs/dbraw/zinc/24/68/29/359246829.db2.gz KHLDUXYSEFMETD-LLVKDONJSA-N 0 0 261.329 0.073 40 0 CCABRN COCCc1cnc2n1CCN(CC(=O)N(C)C)[C@@H]2C ZINC000585096931 359247778 /nfs/dbraw/zinc/24/77/78/359247778.db2.gz CSRFNELAUDHZNZ-LLVKDONJSA-N 0 0 280.372 0.537 40 0 CCABRN Cn1nccc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000585107630 359249514 /nfs/dbraw/zinc/24/95/14/359249514.db2.gz ATUKFCWAZDPLLF-YPMHNXCESA-N 0 0 288.351 0.646 40 0 CCABRN CNC(=O)CN1CCC(O)(COc2ccccc2)CC1 ZINC000585268998 359255130 /nfs/dbraw/zinc/25/51/30/359255130.db2.gz GZOCICUAPGZFKS-UHFFFAOYSA-N 0 0 278.352 0.638 40 0 CCABRN CS(=O)(=O)N1CCC[C@](O)(COc2ccccc2)C1 ZINC000585274413 359256243 /nfs/dbraw/zinc/25/62/43/359256243.db2.gz KSOXAUCSRBPTON-CYBMUJFWSA-N 0 0 285.365 0.852 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cccn1C ZINC000585276884 359258010 /nfs/dbraw/zinc/25/80/10/359258010.db2.gz SKVUFUHGUAGBMC-OAHLLOKOSA-N 0 0 293.367 0.782 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccoc2)[C@@H]1OC ZINC000585287738 359260901 /nfs/dbraw/zinc/26/09/01/359260901.db2.gz DCXZLDWSKFRCNL-UTUOFQBUSA-N 0 0 269.297 0.780 40 0 CCABRN CCC[C@H](C)C1(C[C@@H](C)O)C(=O)NC(=O)NC1=O ZINC000001565292 283803985 /nfs/dbraw/zinc/80/39/85/283803985.db2.gz LEAROGYCWPDCOS-JGVFFNPUSA-N 0 0 256.302 0.546 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H]1O ZINC000225507314 189754733 /nfs/dbraw/zinc/75/47/33/189754733.db2.gz ROSMJJAEIWVVMI-LPWJVIDDSA-N 0 0 265.309 0.173 40 0 biogenic,in-vitro CCABRN O=C(N1CC[C@@H](Oc2ccccn2)C1)[C@]1(O)CCOC1 ZINC000334129945 206036151 /nfs/dbraw/zinc/03/61/51/206036151.db2.gz SRULXPDCHLAWFX-RISCZKNCSA-N 0 0 278.308 0.213 40 0 CCABRN COCNC(=O)OCCS(=O)(=O)c1ccccc1 ZINC000255187124 189995996 /nfs/dbraw/zinc/99/59/96/189995996.db2.gz BJEOMXUUOBMVTC-UHFFFAOYSA-N 0 0 273.310 0.790 40 0 CCABRN CCOc1ccc(-n2sc(=O)n(C)c2=O)cc1 ZINC000255190708 189996956 /nfs/dbraw/zinc/99/69/56/189996956.db2.gz YXPSLZOCSZVJTO-UHFFFAOYSA-N 0 0 252.295 0.996 40 0 CCABRN Cc1nn(C)c(F)c1CNc1cc(C(N)=O)n(C)n1 ZINC000256052687 190004378 /nfs/dbraw/zinc/00/43/78/190004378.db2.gz OHNFGYJWCYATLL-UHFFFAOYSA-N 0 0 266.280 0.312 40 0 CCABRN Cc1ccc(C[C@H]2COCCN(S(C)(=O)=O)C2)nc1 ZINC000257200686 190010708 /nfs/dbraw/zinc/01/07/08/190010708.db2.gz AEMVSDNDQIMBRC-GFCCVEGCSA-N 0 0 284.381 0.841 40 0 CCABRN CN1C(=O)CO[C@H]2CN(C(=O)CCc3cccnc3)C[C@@H]21 ZINC000257212617 190013041 /nfs/dbraw/zinc/01/30/41/190013041.db2.gz CEFQDRCDRSPZIW-STQMWFEESA-N 0 0 289.335 0.082 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2nccn2C)n1 ZINC000257214461 190013541 /nfs/dbraw/zinc/01/35/41/190013541.db2.gz CMCMXGONZDNDJE-SNVBAGLBSA-N 0 0 275.312 0.665 40 0 CCABRN Cc1cc(C)n(CC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1 ZINC000257231339 190016245 /nfs/dbraw/zinc/01/62/45/190016245.db2.gz GGGKKQMPRSMQHA-ZFWWWQNUSA-N 0 0 293.367 0.642 40 0 CCABRN COc1ccc(F)cc1C(=O)N1CCO[C@](C)(C(N)=O)C1 ZINC000257232754 190017220 /nfs/dbraw/zinc/01/72/20/190017220.db2.gz GMGMXNJITAPWPT-AWEZNQCLSA-N 0 0 296.298 0.551 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cc(F)ccc1F ZINC000257217305 190014239 /nfs/dbraw/zinc/01/42/39/190014239.db2.gz CYKZMNBOWVHPIS-GMTAPVOTSA-N 0 0 257.236 0.579 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(Cc2cncnc2)CCO1 ZINC000257223504 190014611 /nfs/dbraw/zinc/01/46/11/190014611.db2.gz DXQCOWWZKURBAK-ZDUSSCGKSA-N 0 0 264.329 0.156 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)c2cnc(C)cn2)[C@H]1O ZINC000257221834 190014625 /nfs/dbraw/zinc/01/46/25/190014625.db2.gz DQSFYMRITMKBRA-RAIGVLPGSA-N 0 0 279.340 0.833 40 0 CCABRN COCCC(=O)N1CCO[C@H](c2nccc(C)n2)C1 ZINC000257239016 190017722 /nfs/dbraw/zinc/01/77/22/190017722.db2.gz HNNYCMKQWCXMNG-NSHDSACASA-N 0 0 265.313 0.721 40 0 CCABRN O=C(COc1ccccc1F)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257245473 190019481 /nfs/dbraw/zinc/01/94/81/190019481.db2.gz IPQXZFJMKLFMJC-JTNHKYCSSA-N 0 0 283.299 0.595 40 0 CCABRN Cc1ncc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257248906 190019699 /nfs/dbraw/zinc/01/96/99/190019699.db2.gz JFTOKFSOCBAKRN-KBPBESRZSA-N 0 0 263.341 0.901 40 0 CCABRN Cc1cc(C(=O)N2CCOC[C@@H]2c2cc[nH]n2)no1 ZINC000257251265 190020007 /nfs/dbraw/zinc/02/00/07/190020007.db2.gz JQBICQKKAUYIPO-LLVKDONJSA-N 0 0 262.269 0.920 40 0 CCABRN CNC(=O)C1(C)CCN(C(=O)c2cnccn2)CC1 ZINC000257265714 190023355 /nfs/dbraw/zinc/02/33/55/190023355.db2.gz LZZPFAAZCGMXEK-UHFFFAOYSA-N 0 0 262.313 0.465 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CN(Cc3c[nH]cn3)CCO2)n1 ZINC000257269953 190024128 /nfs/dbraw/zinc/02/41/28/190024128.db2.gz MSCYRGYUQDYPLR-NSHDSACASA-N 0 0 275.312 0.787 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cc(C(C)(C)C)n[nH]2)[C@H]1O ZINC000257270248 190024218 /nfs/dbraw/zinc/02/42/18/190024218.db2.gz MTIDNYUQIVENRR-HLUHBDAQSA-N 0 0 281.356 0.975 40 0 CCABRN CCc1nnsc1C(=O)N1CCO[C@@](C)(C(=O)NC)C1 ZINC000257255627 190020986 /nfs/dbraw/zinc/02/09/86/190020986.db2.gz KIGBFIQQQIVCLV-GFCCVEGCSA-N 0 0 298.368 0.078 40 0 CCABRN Cn1c(CN2C[C@@H]3NC(=O)CO[C@H]3C2)nc2ccccc21 ZINC000257285329 190026902 /nfs/dbraw/zinc/02/69/02/190026902.db2.gz PGQNRRHOEDKFIK-AAEUAGOBSA-N 0 0 286.335 0.273 40 0 CCABRN CCc1nc(C)c(CN2CCO[C@@](C)(C(N)=O)C2)[nH]1 ZINC000257274342 190024580 /nfs/dbraw/zinc/02/45/80/190024580.db2.gz NKPWKDAOCYUZLI-CYBMUJFWSA-N 0 0 266.345 0.357 40 0 CCABRN CC(=O)NCC[C@@H]1CCCCN1C(=O)c1cnccn1 ZINC000257309825 190031445 /nfs/dbraw/zinc/03/14/45/190031445.db2.gz UCNOOOHKWANTQT-LBPRGKRZSA-N 0 0 276.340 0.998 40 0 CCABRN Cc1nc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)co1 ZINC000257296263 190028618 /nfs/dbraw/zinc/02/86/18/190028618.db2.gz RBZOXYDSIBVNAZ-FBIMIBRVSA-N 0 0 254.286 0.377 40 0 CCABRN O=C(c1cccc(=O)[nH]1)N1CCO[C@H](c2cnccn2)C1 ZINC000257299225 190029958 /nfs/dbraw/zinc/02/99/58/190029958.db2.gz RPEBPVFMPAUZBC-LBPRGKRZSA-N 0 0 286.291 0.791 40 0 CCABRN CO[C@H]1CCN(C(=O)Cc2nonc2C)C[C@@]12CCCO2 ZINC000257304451 190030583 /nfs/dbraw/zinc/03/05/83/190030583.db2.gz SLRNFFYKFFYCKN-JSGCOSHPSA-N 0 0 295.339 0.717 40 0 CCABRN CCOCCN1CCO[C@@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257305885 190030807 /nfs/dbraw/zinc/03/08/07/190030807.db2.gz SRYKCXNUMUWNJS-LLVKDONJSA-N 0 0 267.329 0.900 40 0 CCABRN Cc1nn(C)cc1C(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257310097 190032027 /nfs/dbraw/zinc/03/20/27/190032027.db2.gz UDQVJXAFRHBTQK-GFCCVEGCSA-N 0 0 275.312 0.665 40 0 CCABRN Cn1cncc1CN1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257317685 190032493 /nfs/dbraw/zinc/03/24/93/190032493.db2.gz VKUDGCQELGBPLK-STQMWFEESA-N 0 0 251.330 0.536 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cccs1 ZINC000257317408 190032645 /nfs/dbraw/zinc/03/26/45/190032645.db2.gz VJQCYFUIIRVROD-NQBHXWOUSA-N 0 0 296.392 0.702 40 0 CCABRN CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1cnccn1 ZINC000257319653 190033776 /nfs/dbraw/zinc/03/37/76/190033776.db2.gz VTMHXLPWCQKIPV-OAHLLOKOSA-N 0 0 298.350 0.504 40 0 CCABRN CC1(CNC(=O)[C@@H]2CCN(c3cccnn3)C2)COC1 ZINC000257329046 190034633 /nfs/dbraw/zinc/03/46/33/190034633.db2.gz XIEFVPKBHWYCON-LLVKDONJSA-N 0 0 276.340 0.456 40 0 CCABRN C[C@@H]1CC(=C2N[C@H]3CCCC[C@H]3NC2=O)C(=O)O1 ZINC000104201324 296264217 /nfs/dbraw/zinc/26/42/17/296264217.db2.gz IQQQUQQHKQYILQ-YHBRPYEHSA-N 0 0 250.298 0.607 40 0 CCABRN COC(=O)[C@@]12C=CC(=O)O[C@H]1CC1(CC2)OCCO1 ZINC000017139328 291677747 /nfs/dbraw/zinc/67/77/47/291677747.db2.gz GDLANPQWVNCJED-JOYOIKCWSA-N 0 0 268.265 0.554 40 0 CCABRN O=C(c1ncc[nH]1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257330518 296304177 /nfs/dbraw/zinc/30/41/77/296304177.db2.gz XOSZGNBPPUUXLG-CABZTGNLSA-N 0 0 251.286 0.166 40 0 CCABRN O=C1CC(C[C@@H](O)[C@H]2CCCC[C@H]2O)CC(=O)N1 ZINC000005049356 296314302 /nfs/dbraw/zinc/31/43/02/296314302.db2.gz ZNHZJIRFHQDYLH-HBNTYKKESA-N 0 0 255.314 0.341 40 0 CCABRN COC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(F)cc1 ZINC000242750488 256697762 /nfs/dbraw/zinc/69/77/62/256697762.db2.gz ZOMIGFUFSAILRV-UTUOFQBUSA-N 0 0 273.329 0.680 40 0 CCABRN O=C([O-])COc1ccc(C[NH2+]CCN2CCOCC2)cc1 ZINC000062716802 256723044 /nfs/dbraw/zinc/72/30/44/256723044.db2.gz ZBMQRHLFCAITNY-UHFFFAOYSA-N 0 0 294.351 0.572 40 0 CCABRN CN1CC2(CCN(C(=O)c3cscn3)CC2)C1=O ZINC000096202805 256823262 /nfs/dbraw/zinc/82/32/62/256823262.db2.gz BQLREYADXJHMBA-UHFFFAOYSA-N 0 0 265.338 0.838 40 0 CCABRN COCC(=O)N1CCOC[C@@H]1c1nccc(NC(C)C)n1 ZINC000096217508 256825832 /nfs/dbraw/zinc/82/58/32/256825832.db2.gz RMKMWENUUDIYNZ-LLVKDONJSA-N 0 0 294.355 0.843 40 0 CCABRN COCCN1CC[C@@]2(CCCN(C(=O)NC3CC3)C2)C1=O ZINC000096223933 256828919 /nfs/dbraw/zinc/82/89/19/256828919.db2.gz FKPONLBBITYBQD-OAHLLOKOSA-N 0 0 295.383 0.819 40 0 CCABRN Cn1nccc1C(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096245030 256831673 /nfs/dbraw/zinc/83/16/73/256831673.db2.gz JJKVBEUNOLPXIK-NEPJUHHUSA-N 0 0 288.351 0.361 40 0 CCABRN CC1(C)SC[C@H](C(=O)Nc2nncs2)N1C=O ZINC000000077914 388752299 /nfs/dbraw/zinc/75/22/99/388752299.db2.gz HACLQAFXJSXWFM-ZCFIWIBFSA-N 0 0 272.355 0.787 40 0 CCABRN C[C@]12C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)[C@H]1[C@H]1CC[C@@H]2C1 ZINC000005368428 388762641 /nfs/dbraw/zinc/76/26/41/388762641.db2.gz IMQHUQOKEOPGQU-IEUWZBGXSA-N 0 0 290.319 0.213 40 0 CCABRN CCC(=O)NC(=S)Nc1nnn(CC(C)C)n1 ZINC000009140125 388766052 /nfs/dbraw/zinc/76/60/52/388766052.db2.gz JWNIERDPXLBANW-UHFFFAOYSA-N 0 0 256.335 0.552 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCC[C@H]2C(N)=O)cc1 ZINC000010745861 388769227 /nfs/dbraw/zinc/76/92/27/388769227.db2.gz FECMKDZDRSAXDZ-NSHDSACASA-N 0 0 284.337 0.334 40 0 CCABRN Cc1nn(CC(=O)N(C)C)c(=O)c2cc3occc3n21 ZINC000012115433 388778434 /nfs/dbraw/zinc/77/84/34/388778434.db2.gz PMRJHEXICTWZTG-UHFFFAOYSA-N 0 0 274.280 0.639 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCNCC2)c(OC)c1 ZINC000036117289 388838528 /nfs/dbraw/zinc/83/85/28/388838528.db2.gz TXBHACAUJSKLJQ-UHFFFAOYSA-N 0 0 286.353 0.298 40 0 CCABRN O=S1(=O)C=C[C@H](NC(=S)OCCCCCCO)C1 ZINC000040167915 388851055 /nfs/dbraw/zinc/85/10/55/388851055.db2.gz HHONQWBIGDVUNC-JTQLQIEISA-N 0 0 293.410 0.741 40 0 CCABRN CCOC(=O)[C@@H]1CN(C(=O)C(F)(F)F)CCC1=O ZINC000049587273 388921935 /nfs/dbraw/zinc/92/19/35/388921935.db2.gz SOASWEZZIQWPHL-ZCFIWIBFSA-N 0 0 267.203 0.529 40 0 CCABRN O=C(NCCO)[C@@H]1CN(c2ccccc2)CCO1 ZINC000072382139 388961810 /nfs/dbraw/zinc/96/18/10/388961810.db2.gz GBVHNIXXWGIQFS-LBPRGKRZSA-N 0 0 250.298 0.000 40 0 CCABRN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)N(C)C)O1 ZINC000096186960 389047951 /nfs/dbraw/zinc/04/79/51/389047951.db2.gz QETZPOGXMNSSPT-BBBLOLIVSA-N 0 0 255.318 0.036 40 0 CCABRN CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1 ZINC000096184380 389048062 /nfs/dbraw/zinc/04/80/62/389048062.db2.gz OOFJUAKKLMUXEX-NEPJUHHUSA-N 0 0 294.424 0.880 40 0 CCABRN COC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 ZINC000096198230 389050460 /nfs/dbraw/zinc/05/04/60/389050460.db2.gz SZZYKJUKQLBGFL-JTQLQIEISA-N 0 0 285.369 0.458 40 0 CCABRN Cc1csc(CN2CC[C@H]3C(=O)NCCO[C@H]3C2)n1 ZINC000096206388 389052673 /nfs/dbraw/zinc/05/26/73/389052673.db2.gz KLEGKLQGTRAIKA-MNOVXSKESA-N 0 0 281.381 0.788 40 0 CCABRN CNC(=O)C1=NO[C@@]2(CCN(c3ncc(C)cn3)C2)C1 ZINC000096225430 389053949 /nfs/dbraw/zinc/05/39/49/389053949.db2.gz VKQTXXCMQVWCLO-ZDUSSCGKSA-N 0 0 275.312 0.256 40 0 CCABRN Cn1ccc(C(=O)N2CC[C@@]3(CCN3c3ncccn3)C2)n1 ZINC000096228701 389054266 /nfs/dbraw/zinc/05/42/66/389054266.db2.gz ZVPOMBHKFQDLGT-OAHLLOKOSA-N 0 0 298.350 0.705 40 0 CCABRN O=S(=O)(NC[C@H]1Cn2ccnc2CO1)c1ccccc1 ZINC000096269309 389058899 /nfs/dbraw/zinc/05/88/99/389058899.db2.gz QJKFHACPRVQWKU-NSHDSACASA-N 0 0 293.348 0.760 40 0 biogenic,in-vitro CCABRN C[C@H](O)C(Br)(Br)S(C)(=O)=O ZINC000096520849 389063843 /nfs/dbraw/zinc/06/38/43/389063843.db2.gz WRPZUDPNJQSDNW-VKHMYHEASA-N 0 0 295.980 0.855 40 0 CCABRN Cc1cc(N2CCN(C(C)C)[C@@H](C(N)=O)C2)ncn1 ZINC000253480195 389268059 /nfs/dbraw/zinc/26/80/59/389268059.db2.gz VLEJXMYNDQPIKI-LLVKDONJSA-N 0 0 263.345 0.169 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O ZINC000252515188 389264862 /nfs/dbraw/zinc/26/48/62/389264862.db2.gz HUWOEIJRDUXSEU-XQQFMLRXSA-N 0 0 299.348 0.270 40 0 CCABRN CC(C)S(=O)(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257332242 389269406 /nfs/dbraw/zinc/26/94/06/389269406.db2.gz XWJNSBSTOSXFFK-QWRGUYRKSA-N 0 0 263.359 0.340 40 0 CCABRN O=C(CCN1CCOCC1)N1CCC[C@H]1c1cnccn1 ZINC000257330817 389269794 /nfs/dbraw/zinc/26/97/94/389269794.db2.gz XQEUKYYNHHZAJR-AWEZNQCLSA-N 0 0 290.367 0.862 40 0 CCABRN COC(=O)c1cc(OC(=O)c2cccnc2)n(C)n1 ZINC000408553298 389375115 /nfs/dbraw/zinc/37/51/15/389375115.db2.gz NPMVVKLUWCNHDA-UHFFFAOYSA-N 0 0 261.237 0.821 40 0 CCABRN CN(C)C(=O)c1ccc(N(C)S(C)(=O)=O)cc1 ZINC000409134817 389376581 /nfs/dbraw/zinc/37/65/81/389376581.db2.gz PLYNBKNCBVOASZ-UHFFFAOYSA-N 0 0 256.327 0.784 40 0 CCABRN CN1C(=O)N/C(=C/c2ccc(OCC(N)=O)cc2)C1=O ZINC000409190490 389377239 /nfs/dbraw/zinc/37/72/39/389377239.db2.gz ONJASAWMRMISKO-UXBLZVDNSA-N 0 0 275.264 0.073 40 0 CCABRN COC(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OC ZINC000004151707 292079096 /nfs/dbraw/zinc/07/90/96/292079096.db2.gz VVRYFXRFCKXZRW-CBZSFBHOSA-N 0 0 251.282 0.412 40 0 CCABRN COc1ccc2c(c1OC)C(=O)N(c1nc[nH]n1)C2=O ZINC000002744227 286431453 /nfs/dbraw/zinc/43/14/53/286431453.db2.gz HGDIFVXZATUYHZ-UHFFFAOYSA-N 0 0 274.236 0.623 40 0 CCABRN CO[C@@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@H]1O ZINC000004896437 170037546 /nfs/dbraw/zinc/03/75/46/170037546.db2.gz LGNQBGABKCQOCL-PRULPYPASA-N 0 0 284.333 0.653 40 0 CCABRN O=C1CC(C[C@@H](O)[C@@H]2CCCC[C@@H]2O)CC(=O)N1 ZINC000005049353 170060666 /nfs/dbraw/zinc/06/06/66/170060666.db2.gz ZNHZJIRFHQDYLH-OUAUKWLOSA-N 0 0 255.314 0.341 40 0 CCABRN O=C(CCCO)NCC[S@](=O)c1ccccc1 ZINC000005179575 170073974 /nfs/dbraw/zinc/07/39/74/170073974.db2.gz HERNDZZWZYWDSO-QGZVFWFLSA-N 0 0 255.339 0.683 40 0 CCABRN C[C@@H]1CC(=O)N=C(S[C@H]2CCS(=O)(=O)C2)N1 ZINC000005515770 170107045 /nfs/dbraw/zinc/10/70/45/170107045.db2.gz CHMSYQJCTTXLJQ-RQJHMYQMSA-N 0 0 262.356 0.171 40 0 CCABRN CC(=O)NC(=O)Cn1nc(C)c2ccccc2c1=O ZINC000005537937 170110317 /nfs/dbraw/zinc/11/03/17/170110317.db2.gz WTKZHRVBLAKEGY-UHFFFAOYSA-N 0 0 259.265 0.368 40 0 CCABRN Cc1ccc(NS(C)(=O)=O)cc1NS(C)(=O)=O ZINC000005729478 170133818 /nfs/dbraw/zinc/13/38/18/170133818.db2.gz WDBUSPYMOXUIRA-UHFFFAOYSA-N 0 0 278.355 0.738 40 0 CCABRN CCS[C@@H]1[C@@H](CO)O[C@H](n2cnc3cncnc32)[C@@H]1O ZINC000005743129 170136336 /nfs/dbraw/zinc/13/63/36/170136336.db2.gz LPTIJKYPZLHPJZ-BFLSOPEQSA-N 0 0 296.352 0.199 40 0 CCABRN CCOC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)OCC ZINC000005828394 170144422 /nfs/dbraw/zinc/14/44/22/170144422.db2.gz XXDIFTJBRRNJQN-UHFFFAOYSA-N 0 0 298.320 0.873 40 0 CCABRN NC(=O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000005905266 170153294 /nfs/dbraw/zinc/15/32/94/170153294.db2.gz BYCUPYDZWJIJSK-UHFFFAOYSA-N 0 0 264.306 0.603 40 0 CCABRN CCCNS(=O)(=O)c1ccc(OCC(N)=O)cc1 ZINC000006880369 170252016 /nfs/dbraw/zinc/25/20/16/170252016.db2.gz UHRQAZRXIQVAHB-UHFFFAOYSA-N 0 0 272.326 0.239 40 0 CCABRN CCOC(=O)N1CCN(C(=O)C(=O)N2CCCCC2)CC1 ZINC000006955502 170258726 /nfs/dbraw/zinc/25/87/26/170258726.db2.gz MVDMKRAZEJGPIR-UHFFFAOYSA-N 0 0 297.355 0.300 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1OC ZINC000008078590 170317941 /nfs/dbraw/zinc/31/79/41/170317941.db2.gz HVNLRNJMGISYQD-SECBINFHSA-N 0 0 266.297 0.521 40 0 CCABRN Nc1n[nH]c(CCCCCCCc2nc(N)n[nH]2)n1 ZINC000008653184 170343923 /nfs/dbraw/zinc/34/39/23/170343923.db2.gz JVHWVLLANDAWPO-UHFFFAOYSA-N 0 0 264.337 0.823 40 0 CCABRN Cc1cccc(CNC(=O)C(=O)NC[C@H]2CCCO2)c1 ZINC000009236543 170367982 /nfs/dbraw/zinc/36/79/82/170367982.db2.gz LHEOGZKENAUMRQ-CYBMUJFWSA-N 0 0 276.336 0.906 40 0 CCABRN CCOC(=O)CSc1nc(C(N)=O)c(N)n1CC ZINC000013640708 170571477 /nfs/dbraw/zinc/57/14/77/170571477.db2.gz JXCPEBNYRPBVGH-UHFFFAOYSA-N 0 0 272.330 0.239 40 0 CCABRN O=C(NCCn1nnn(-c2ccccc2)c1=O)c1ccco1 ZINC000019374417 170778589 /nfs/dbraw/zinc/77/85/89/170778589.db2.gz MROHIKDILWEPQJ-UHFFFAOYSA-N 0 0 299.290 0.452 40 0 CCABRN CCOc1ncccc1C(=O)N[C@H]1CCCNC1=O ZINC000019531541 170826306 /nfs/dbraw/zinc/82/63/06/170826306.db2.gz OUILNGOYJYLMSR-JTQLQIEISA-N 0 0 263.297 0.489 40 0 CCABRN CC(=O)N1CC(C(=O)Nc2ccc3c(c2)oc(=O)n3C)C1 ZINC000019747253 170852444 /nfs/dbraw/zinc/85/24/44/170852444.db2.gz GDMUEDMJSJOPIY-UHFFFAOYSA-N 0 0 289.291 0.548 40 0 CCABRN NC(=O)C(=S)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000020160651 171039994 /nfs/dbraw/zinc/03/99/94/171039994.db2.gz GDVCYQBDDMXGJT-UHFFFAOYSA-N 0 0 283.378 0.950 40 0 CCABRN COC(=O)c1cncc([C@@H]2C[C@H](O)C(=O)N2C)c1 ZINC000044136370 175145953 /nfs/dbraw/zinc/14/59/53/175145953.db2.gz DNFIWDMDMFAVNN-UWVGGRQHSA-N 0 0 250.254 0.132 40 0 in-vitro CCABRN COCC(=O)NCc1ccc(OC)c(OC)c1OC ZINC000045203195 175327061 /nfs/dbraw/zinc/32/70/61/175327061.db2.gz NDNNTWGTAYHRNY-UHFFFAOYSA-N 0 0 269.297 0.975 40 0 CCABRN NC(=O)c1ccc(N2C[C@@H](C(N)=O)CC2=O)c(Cl)c1 ZINC000045953363 175388835 /nfs/dbraw/zinc/38/88/35/175388835.db2.gz BNLBTHXIJCFWDQ-ZETCQYMHSA-N 0 0 281.699 0.277 40 0 CCABRN CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N[C@@H]1C ZINC000071255558 176095621 /nfs/dbraw/zinc/09/56/21/176095621.db2.gz XVOQMOGMRVWPRN-JXUBOQSCSA-N 0 0 271.313 0.294 40 0 CCABRN CCNC(=O)N[C@@H]1[C@@H](c2ccccc2)C[C@@H](O)[C@H]1O ZINC000072321570 176368733 /nfs/dbraw/zinc/36/87/33/176368733.db2.gz OLLXGVXBJHWDLI-FDYHWXHSSA-N 0 0 264.325 0.583 40 0 biogenic,in-vitro CCABRN COCCC(=O)N1CCC[C@@H]1c1ccnc(N)n1 ZINC000072350820 176373599 /nfs/dbraw/zinc/37/35/99/176373599.db2.gz LPBVENQYBNFHQX-SNVBAGLBSA-N 0 0 250.302 0.759 40 0 CCABRN CNC(=O)[C@]1(C)CCCN(C(=O)c2cncnc2)C1 ZINC000072355257 176374880 /nfs/dbraw/zinc/37/48/80/176374880.db2.gz NYXCMSWPUYTZKW-CYBMUJFWSA-N 0 0 262.313 0.465 40 0 CCABRN COCC(=O)N1CCC[C@@H](c2cc(CO)n[nH]2)C1 ZINC000072357134 176375879 /nfs/dbraw/zinc/37/58/79/176375879.db2.gz JJMGXLYRILRGRW-SECBINFHSA-N 0 0 253.302 0.254 40 0 CCABRN Cc1cc(CCC(N)=O)nc([C@@H]2CCCCN2CCO)n1 ZINC000072366570 176381931 /nfs/dbraw/zinc/38/19/31/176381931.db2.gz VCOGRKMAEOVJKW-ZDUSSCGKSA-N 0 0 292.383 0.722 40 0 CCABRN COC[C@@H]1CN(C(C)=O)CCN(c2cc(C)ncn2)C1 ZINC000072376712 176384947 /nfs/dbraw/zinc/38/49/47/176384947.db2.gz UXCGQZYXAPAKBG-CYBMUJFWSA-N 0 0 278.356 0.716 40 0 CCABRN COCC(=O)N1CCC[C@@H]1c1cncc(-n2ccnc2)n1 ZINC000072378460 176385816 /nfs/dbraw/zinc/38/58/16/176385816.db2.gz XHSKGDKADADTHK-GFCCVEGCSA-N 0 0 287.323 0.972 40 0 CCABRN O=C(c1cncnc1)N1CC(c2[nH]nc3ncccc32)C1 ZINC000072385467 176389865 /nfs/dbraw/zinc/38/98/65/176389865.db2.gz JLRMQFJTRMJFJM-UHFFFAOYSA-N 0 0 280.291 0.988 40 0 CCABRN Cn1ccc(C(=O)N2CCO[C@H](c3cc[nH]n3)C2)n1 ZINC000072385781 176390398 /nfs/dbraw/zinc/39/03/98/176390398.db2.gz IDWAQKBVWNFAAG-NSHDSACASA-N 0 0 261.285 0.357 40 0 CCABRN Cc1nc([C@H]2CCCN(C(=O)CO)C2)cc(N(C)C)n1 ZINC000072385960 176391233 /nfs/dbraw/zinc/39/12/33/176391233.db2.gz VVFAWBFFURVUDD-NSHDSACASA-N 0 0 278.356 0.549 40 0 CCABRN CNc1cc([C@@H]2CN(S(C)(=O)=O)CCO2)nc(C)n1 ZINC000072387719 176392467 /nfs/dbraw/zinc/39/24/67/176392467.db2.gz DHXDNRVHGUBGMK-JTQLQIEISA-N 0 0 286.357 0.160 40 0 CCABRN c1nc(CN2CCOC[C@@H](Cc3cnccn3)C2)c[nH]1 ZINC000072388204 176393420 /nfs/dbraw/zinc/39/34/20/176393420.db2.gz FWLYDIYEADAAIW-LBPRGKRZSA-N 0 0 273.340 0.891 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072398496 176397002 /nfs/dbraw/zinc/39/70/02/176397002.db2.gz QLJKAEOXWVZMMB-OUAUKWLOSA-N 0 0 290.367 0.808 40 0 CCABRN CCCc1cc(=O)oc2c1c(=O)n(C)c(=O)n2C ZINC000072408150 176397813 /nfs/dbraw/zinc/39/78/13/176397813.db2.gz NZFZQMZOTURXOQ-UHFFFAOYSA-N 0 0 250.254 0.143 40 0 CCABRN O=C1Nc2nc(N3CCCCC3)nc3c2[C@@H]1CC(=O)N3 ZINC000104279407 280305211 /nfs/dbraw/zinc/30/52/11/280305211.db2.gz COKJDLITAIXVBR-ZETCQYMHSA-N 0 0 273.296 0.845 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)[C@H](O)[C@H]2O1 ZINC000004543884 281417559 /nfs/dbraw/zinc/41/75/59/281417559.db2.gz NFHXOQDPQIQPKT-JXVAYASWSA-N 0 0 260.286 0.377 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@]2(CO1)CCCN(c1ncccn1)C2 ZINC000096224835 281999458 /nfs/dbraw/zinc/99/94/58/281999458.db2.gz GDSCWOCXRYVQCD-IUODEOHRSA-N 0 0 290.367 0.940 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2ccc3ccccc3n2)CCO1 ZINC000072379680 289157012 /nfs/dbraw/zinc/15/70/12/289157012.db2.gz HSSYRIWJMSNWGD-INIZCTEOSA-N 0 0 299.330 0.951 40 0 CCABRN COc1ccc([C@@H]2CN(CC(N)=O)CCN2C(C)=O)cc1 ZINC000072366603 295225519 /nfs/dbraw/zinc/22/55/19/295225519.db2.gz YPUGKTSDRXXAQW-AWEZNQCLSA-N 0 0 291.351 0.386 40 0 CCABRN O=C(CC1CCCC1)N1CC[C@](O)(CN2CCOCC2)C1 ZINC000257312949 295466705 /nfs/dbraw/zinc/46/67/05/295466705.db2.gz UQJSYMXWPDMGFX-INIZCTEOSA-N 0 0 296.411 0.862 40 0 CCABRN CS(=O)(=O)N1CCOCc2nc(N3CCCC3)ncc21 ZINC000306132366 295522829 /nfs/dbraw/zinc/52/28/29/295522829.db2.gz LGLXXKWYTTVBRR-UHFFFAOYSA-N 0 0 298.368 0.373 40 0 CCABRN C[C@]1(CC(O)(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O ZINC000005046643 300791553 /nfs/dbraw/zinc/79/15/53/300791553.db2.gz BSWTZYDRLNICEC-RXMQYKEDSA-N 0 0 294.151 0.830 40 0 CCABRN Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)CC[C@@H]32)cn1 ZINC000096064656 301515222 /nfs/dbraw/zinc/51/52/22/301515222.db2.gz HKPLRNXRCRXQSD-RYUDHWBXSA-N 0 0 259.309 0.883 40 0 CCABRN [O-][n+]1onc2c1CC[C@@H]1N(O)[C@H]3CCCC[C@@H]3[C@]21O ZINC000004729778 304849532 /nfs/dbraw/zinc/84/95/32/304849532.db2.gz UCVCSJWSCKNRFP-PRLGWJNPSA-N 0 0 267.285 0.074 40 0 CCABRN COC(=O)[C@H]1CS[C@@H](C(F)(F)F)CC(=O)N1 ZINC000225806293 333182547 /nfs/dbraw/zinc/18/25/47/333182547.db2.gz QLXVWELDXDGHRC-RFZPGFLSSA-N 0 0 257.233 0.712 40 0 CCABRN CCOC(=O)[C@@H]1CN(C2CCCCC2)C(=O)C(=O)N1 ZINC000225794015 333182572 /nfs/dbraw/zinc/18/25/72/333182572.db2.gz MMPPROYGMYNBST-JTQLQIEISA-N 0 0 268.313 0.209 40 0 CCABRN CNC(=O)[C@H]1CN(c2nc(C)cc(C)n2)CCN1C(C)C ZINC000247985957 334292971 /nfs/dbraw/zinc/29/29/71/334292971.db2.gz IRQTVJUZWALJKD-CYBMUJFWSA-N 0 0 291.399 0.738 40 0 CCABRN CCC(=O)N1CCN(S(=O)(=O)c2cncc(F)c2)C1 ZINC000333389814 528329469 /nfs/dbraw/zinc/32/94/69/528329469.db2.gz CTLNIRIXAYIRLD-UHFFFAOYSA-N 0 0 287.316 0.421 40 0 CCABRN C[Si](C)(C)NC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000195793449 570376686 /nfs/dbraw/zinc/37/66/86/570376686.db2.gz VJDJHGZNYVTRLM-SSDOTTSWSA-N 0 0 266.464 0.473 40 0 CCABRN OCc1c(I)cnn1CCF ZINC000685936352 567104247 /nfs/dbraw/zinc/10/42/47/567104247.db2.gz SDMKILZGLZOOAB-UHFFFAOYSA-N 0 0 270.045 0.950 40 0 CCABRN C[C@H]1OCC[C@H]1[S@@](=O)CC(=O)NCc1ccco1 ZINC000096483972 230380754 /nfs/dbraw/zinc/38/07/54/230380754.db2.gz FQXFYNSKGRWLJH-RJFHMIALSA-N 0 0 271.338 0.822 40 0 CCABRN CC1(C)O[C@@H]2[C@@H]([C@H](O)CO)N(Cc3ccccc3)C[C@@H]2O1 ZINC000095931886 185032304 /nfs/dbraw/zinc/03/23/04/185032304.db2.gz OAAIPVBJEDNNJH-BARDWOONSA-N 0 0 293.363 0.744 40 0 CCABRN CO[C@@H]1CN(C(=O)c2ccnnc2)[C@@H]2CCCO[C@H]12 ZINC000096042328 185070005 /nfs/dbraw/zinc/07/00/05/185070005.db2.gz LVZNXKOLDFXTOM-UTUOFQBUSA-N 0 0 263.297 0.495 40 0 CCABRN CCn1ncc2c1[C@H](COC)CN(S(=O)(=O)C1CC1)C2 ZINC000096060173 185081062 /nfs/dbraw/zinc/08/10/62/185081062.db2.gz FNTLKMYTPZCODY-NSHDSACASA-N 0 0 299.396 0.941 40 0 CCABRN CCc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)cc1 ZINC000096081157 185090822 /nfs/dbraw/zinc/09/08/22/185090822.db2.gz GAMDNTJPXDASHP-STQMWFEESA-N 0 0 294.376 0.901 40 0 CCABRN O=C(c1ccsc1)N1CC[C@H]2[C@@H]1CC(=O)N2CCO ZINC000096081275 185091298 /nfs/dbraw/zinc/09/12/98/185091298.db2.gz BRGLLXSWXMKJHO-QWRGUYRKSA-N 0 0 280.349 0.556 40 0 CCABRN Cc1ccc2c(c1)nc1n2[C@@H](CNS(C)(=O)=O)COC1 ZINC000096112533 185101223 /nfs/dbraw/zinc/10/12/23/185101223.db2.gz PGPBPHCPCCWBMC-JTQLQIEISA-N 0 0 295.364 0.965 40 0 biogenic,in-vitro CCABRN CN1C[C@H]2CCN(C(=O)C3CCC3)CC[C@H]2S1(=O)=O ZINC000096145590 185106522 /nfs/dbraw/zinc/10/65/22/185106522.db2.gz HKVBRQNCVUBKTL-VXGBXAGGSA-N 0 0 286.397 0.669 40 0 CCABRN Clc1ncc2cnn(CCN3CCOCC3)c2n1 ZINC000095097381 349589911 /nfs/dbraw/zinc/58/99/11/349589911.db2.gz IJQHWYYYBKLMBS-UHFFFAOYSA-N 0 0 267.720 0.812 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)[C@H]1CCOC1)CC2 ZINC000096090941 349618230 /nfs/dbraw/zinc/61/82/30/349618230.db2.gz XUOGLHCNKMUBNH-NSHDSACASA-N 0 0 261.325 0.749 40 0 CCABRN NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000085389747 179048110 /nfs/dbraw/zinc/04/81/10/179048110.db2.gz MILMEXDBYUNRPZ-UHFFFAOYSA-N 0 0 265.338 0.815 40 0 CCABRN CCOC(=O)C(=O)Cc1nc(=O)c2ccccc2n1C ZINC000001556707 347955902 /nfs/dbraw/zinc/95/59/02/347955902.db2.gz PBDJTZRYKOXLGS-UHFFFAOYSA-N 0 0 274.276 0.608 40 0 CCABRN CC(C)(C)COC[C@H](O)Cn1cnc2c1ncnc2N ZINC000001584931 347957108 /nfs/dbraw/zinc/95/71/08/347957108.db2.gz XERHIRIQVHSRFQ-SECBINFHSA-N 0 0 279.344 0.832 40 0 CCABRN Cc1sc2ccccc2[n+]1C[C@@H](O)CS(=O)(=O)[O-] ZINC000003043098 347976620 /nfs/dbraw/zinc/97/66/20/347976620.db2.gz WXHMYAFUJOOFPI-SECBINFHSA-O 0 0 288.370 0.746 40 0 CCABRN CCOCC(=O)N[C@@H]1Cc2cc(OC)c(OC)cc2[C@@H]1O ZINC000001607471 347957982 /nfs/dbraw/zinc/95/79/82/347957982.db2.gz LRMZJOUPYPTLOT-ABAIWWIYSA-N 0 0 295.335 0.815 40 0 CCABRN O=C1c2ccccc2[C@@]2(O)OC(=O)[C@H]3CCCCN3N12 ZINC000001707684 347960362 /nfs/dbraw/zinc/96/03/62/347960362.db2.gz SFECTOIPTKMXGH-BXUZGUMPSA-N 0 0 274.276 0.571 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2C1CCCCC1 ZINC000003072016 347977178 /nfs/dbraw/zinc/97/71/78/347977178.db2.gz MYLHZKWKSNUCKI-ZJUUUORDSA-N 0 0 274.411 0.675 40 0 CCABRN CC(C)(C)OC(=O)NC[C@H](O)CC[C@H]([NH3+])C(=O)[O-] ZINC000002560750 347968981 /nfs/dbraw/zinc/96/89/81/347968981.db2.gz OOAMGZCSNWGRDG-SFYZADRCSA-N 0 0 262.306 0.064 40 0 CCABRN Cc1nn(C)c(C(=O)NN2CCN(C)CC2)c1Cl ZINC000002757154 347971718 /nfs/dbraw/zinc/97/17/18/347971718.db2.gz WGYWQEHUVAMNQB-UHFFFAOYSA-N 0 0 271.752 0.274 40 0 CCABRN Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C ZINC000004587530 347997697 /nfs/dbraw/zinc/99/76/97/347997697.db2.gz VFSWYCIABRLYJU-UMSGYPCISA-N 0 0 253.298 0.154 40 0 CCABRN COC(=O)c1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1 ZINC000008092292 348010703 /nfs/dbraw/zinc/01/07/03/348010703.db2.gz DEKBDNGZEYPJRZ-POHAHGRESA-N 0 0 273.248 0.575 40 0 CCABRN CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1 ZINC000013471993 348026695 /nfs/dbraw/zinc/02/66/95/348026695.db2.gz FNKGYWFCFILCJW-UHFFFAOYSA-N 0 0 264.332 0.170 40 0 CCABRN O[C@H]([C@@H](O)n1nnc2ccccc21)n1nnc2ccccc21 ZINC000003172705 347978907 /nfs/dbraw/zinc/97/89/07/347978907.db2.gz RIJLAJHVQMRHMN-ZIAGYGMSSA-N 0 0 296.290 0.858 40 0 CCABRN CC1=NC(=O)C(CC2C(=O)N=C(C)NC2=O)C(=O)N1 ZINC000013575187 348027347 /nfs/dbraw/zinc/02/73/47/348027347.db2.gz OMEQWVUFFIVMCT-UHFFFAOYSA-N 0 0 264.241 0.297 40 0 CCABRN Cc1cc(C)n([C@H](C)CNC(=O)Cn2cncn2)n1 ZINC000019573206 348065415 /nfs/dbraw/zinc/06/54/15/348065415.db2.gz BTHNRCBBILROPK-LLVKDONJSA-N 0 0 262.317 0.469 40 0 CCABRN Cc1cc(C)n([C@@H](C)CNC(=O)c2cccn3nnnc23)n1 ZINC000019573239 348066144 /nfs/dbraw/zinc/06/61/44/348066144.db2.gz GCPUEIIUIIYKGH-NSHDSACASA-N 0 0 299.338 0.929 40 0 CCABRN CON(C)C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000017793119 348055214 /nfs/dbraw/zinc/05/52/14/348055214.db2.gz ZRVKDCDNKBSVMT-UHFFFAOYSA-N 0 0 262.265 0.693 40 0 CCABRN Cc1cc(C)n2nc(C(=O)NCCOC(C)C)nc2n1 ZINC000019117345 348058119 /nfs/dbraw/zinc/05/81/19/348058119.db2.gz NCTIWPDXILUTLC-UHFFFAOYSA-N 0 0 277.328 0.896 40 0 CCABRN Cn1cnc2ccc(NC(=O)Cc3nonc3N)cc21 ZINC000019291808 348058907 /nfs/dbraw/zinc/05/89/07/348058907.db2.gz PQPBRDUUDIINPH-UHFFFAOYSA-N 0 0 272.268 0.720 40 0 CCABRN CCCCN[C@@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 ZINC000019327993 348059767 /nfs/dbraw/zinc/05/97/67/348059767.db2.gz HZQWEUCVKYKBEV-ZDUSSCGKSA-N 0 0 284.408 0.414 40 0 CCABRN C([C@@H]1CC[C@@H](CN2CCOCC2)O1)N1CCOCC1 ZINC000031924346 348128591 /nfs/dbraw/zinc/12/85/91/348128591.db2.gz XHDXKSCPCWEIEC-KBPBESRZSA-N 0 0 270.373 0.198 40 0 CCABRN COC[C@H](OC)[C@H]1O[C@@H](OC)[C@@H](OC)[C@@H]1OC ZINC000025626324 348091262 /nfs/dbraw/zinc/09/12/62/348091262.db2.gz MWCGWFVDFLEGFY-UNQZSWDGSA-N 0 0 250.291 0.049 40 0 CCABRN Cc1noc(CNS(=O)(=O)c2ccc(N)cc2)n1 ZINC000040347283 348232973 /nfs/dbraw/zinc/23/29/73/348232973.db2.gz CNSAMTSDXGGFLW-UHFFFAOYSA-N 0 0 268.298 0.439 40 0 CCABRN O=c1[nH]c2nc(NCc3ccccc3)[nH]c(=O)c2[nH]1 ZINC000060148384 348640662 /nfs/dbraw/zinc/64/06/62/348640662.db2.gz YSRRMBQOSRQZJT-UHFFFAOYSA-N 0 0 257.253 0.552 40 0 CCABRN COC(=O)c1ccc(N2CCN(C(C)=O)CC2)nc1C ZINC000072224768 348916282 /nfs/dbraw/zinc/91/62/82/348916282.db2.gz BHCJHEONYBOKOY-UHFFFAOYSA-N 0 0 277.324 0.845 40 0 CCABRN CO[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H](OC)[C@H]1O ZINC000077302645 349105563 /nfs/dbraw/zinc/10/55/63/349105563.db2.gz KCXVHILKGUDBTH-QLKXBERHSA-N 0 0 296.319 0.848 40 0 in-vitro CCABRN CCOC(=O)Nn1c(C)nc2cccc(N)c2c1=O ZINC000255189014 352541989 /nfs/dbraw/zinc/54/19/89/352541989.db2.gz NEQKMWOLPBREBR-UHFFFAOYSA-N 0 0 262.269 0.987 40 0 CCABRN Cc1cnc(S(=O)(=O)CCNC(=O)C2CCCC2)nc1 ZINC000091575373 180197173 /nfs/dbraw/zinc/19/71/73/180197173.db2.gz YPLDMBKJECDQDU-UHFFFAOYSA-N 0 0 297.380 0.865 40 0 CCABRN CCOC(=O)CCOCCOCCC(=O)OCC ZINC000148379999 350473786 /nfs/dbraw/zinc/47/37/86/350473786.db2.gz HEICCSRAKZNONR-UHFFFAOYSA-N 0 0 262.302 0.926 40 0 CCABRN C[C@H](C(N)=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113958164 186602283 /nfs/dbraw/zinc/60/22/83/186602283.db2.gz ZALFXSSRTSZGNL-ZCFIWIBFSA-N 0 0 278.280 0.605 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218578576 351960322 /nfs/dbraw/zinc/96/03/22/351960322.db2.gz DIXPNMYYHODTFO-CKYFFXLPSA-N 0 0 287.312 0.366 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218625999 351961128 /nfs/dbraw/zinc/96/11/28/351961128.db2.gz WUCPINORLLIKAH-UMNHJUIQSA-N 0 0 287.312 0.508 40 0 CCABRN CNc1ncc(C[NH2+][C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760493 351961893 /nfs/dbraw/zinc/96/18/93/351961893.db2.gz GGQDPNBTXXLOKR-JTQLQIEISA-N 0 0 276.300 0.027 40 0 CCABRN CNC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O ZINC000223252577 351986423 /nfs/dbraw/zinc/98/64/23/351986423.db2.gz OXUWHDSNZAFQGW-UHFFFAOYSA-N 0 0 270.354 0.503 40 0 CCABRN NC(=O)C1CCN(C(=S)NC(=O)c2ccccc2)CC1 ZINC000226346419 352023860 /nfs/dbraw/zinc/02/38/60/352023860.db2.gz WXIUPTPJIODFNV-UHFFFAOYSA-N 0 0 291.376 0.899 40 0 CCABRN CCCNC(=O)c1c(O)nc2ccc(C)cn2c1=O ZINC000226821819 352034437 /nfs/dbraw/zinc/03/44/37/352034437.db2.gz DXAGLAUVWKELDB-UHFFFAOYSA-N 0 0 261.281 0.848 40 0 CCABRN Cc1cc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)no1 ZINC000243174697 352307130 /nfs/dbraw/zinc/30/71/30/352307130.db2.gz JUEQCUNHIIMUTK-SSDOTTSWSA-N 0 0 275.355 0.457 40 0 CCABRN CC(=O)N1CCn2cc(C(=O)N3CCOCC3)nc2[C@@H]1C ZINC000247959523 352427992 /nfs/dbraw/zinc/42/79/92/352427992.db2.gz VBLMZIHNKHLOHA-JTQLQIEISA-N 0 0 292.339 0.279 40 0 CCABRN CN1Cc2ccnn2C[C@H](CNC(=O)c2cscn2)C1 ZINC000248103279 352431524 /nfs/dbraw/zinc/43/15/24/352431524.db2.gz FHKMMJUPYUJYBI-SNVBAGLBSA-N 0 0 291.380 0.831 40 0 CCABRN COc1cc(NC(=O)N[C@@H](C)CN2CCCC2=O)ncn1 ZINC000272926856 353106388 /nfs/dbraw/zinc/10/63/88/353106388.db2.gz GPDFCHRRAXLAJE-VIFPVBQESA-N 0 0 293.327 0.618 40 0 CCABRN C[C@@H](c1ccccn1)N1CCO[C@@H](CN(C)CC(N)=O)C1 ZINC000282104034 353393441 /nfs/dbraw/zinc/39/34/41/353393441.db2.gz PKHXXSVEZWCKGJ-STQMWFEESA-N 0 0 292.383 0.261 40 0 CCABRN O=C1OC[C@@]2(CO)COC[C@H](Cc3ccccc3)N12 ZINC000329780375 354260232 /nfs/dbraw/zinc/26/02/32/354260232.db2.gz ROGPGZMMPWOVDG-GXTWGEPZSA-N 0 0 263.293 0.811 40 0 CCABRN CC[C@@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1O ZINC000330510604 354387306 /nfs/dbraw/zinc/38/73/06/354387306.db2.gz QKXVCPMPTAYLSU-KGLIPLIRSA-N 0 0 284.400 0.718 40 0 CCABRN CO[C@H]1CCOC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000575405482 359043715 /nfs/dbraw/zinc/04/37/15/359043715.db2.gz STNUZAIEUCUMPI-MNOVXSKESA-N 0 0 255.314 0.429 40 0 CCABRN CNC(=O)[C@H]1COC2(CN(C(=O)CCC(C)C)C2)CN1C ZINC000575405528 359043853 /nfs/dbraw/zinc/04/38/53/359043853.db2.gz TXNGNRHWVZRXPI-GFCCVEGCSA-N 0 0 297.399 0.080 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)c3cn(C)cn3)C2)C1 ZINC000575404079 359043889 /nfs/dbraw/zinc/04/38/89/359043889.db2.gz PSVYSKQBZGHUSC-SECBINFHSA-N 0 0 267.354 0.767 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000575404085 359043911 /nfs/dbraw/zinc/04/39/11/359043911.db2.gz PTTUWLVTDRMKEW-NXEZZACHSA-N 0 0 257.355 0.756 40 0 CCABRN CC(=O)N1CCOC[C@](O)(COc2ccccc2C)C1 ZINC000585275741 359258198 /nfs/dbraw/zinc/25/81/98/359258198.db2.gz IZBAGIGFOVDZKF-HNNXBMFYSA-N 0 0 279.336 0.984 40 0 CCABRN Cn1cc(CN2Cc3ncn(C)c3C[C@H]2CO)cn1 ZINC000585094748 359245625 /nfs/dbraw/zinc/24/56/25/359245625.db2.gz KHLDUXYSEFMETD-NSHDSACASA-N 0 0 261.329 0.073 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccnc(C)c1 ZINC000585278801 359259372 /nfs/dbraw/zinc/25/93/72/359259372.db2.gz VLOVTXFEJICFLQ-OAHLLOKOSA-N 0 0 291.351 0.887 40 0 CCABRN COC[C@@H]1CCn2nccc2CN1S(C)(=O)=O ZINC000585098302 359247671 /nfs/dbraw/zinc/24/76/71/359247671.db2.gz VUMQKFKLHAGCHP-JTQLQIEISA-N 0 0 259.331 0.063 40 0 CCABRN CCOC[C@H]1CCn2nccc2CN1S(C)(=O)=O ZINC000585096750 359248138 /nfs/dbraw/zinc/24/81/38/359248138.db2.gz CBTGGEUXLXBFBR-LLVKDONJSA-N 0 0 273.358 0.454 40 0 CCABRN COCCN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O ZINC000585107842 359248826 /nfs/dbraw/zinc/24/88/26/359248826.db2.gz RGSZNSYBNYSCFC-NWDGAFQWSA-N 0 0 298.358 0.832 40 0 CCABRN CNC(=O)[C@H]1COC2(CN(CC3CC3)C2)CN1CC1CC1 ZINC000585109442 359249327 /nfs/dbraw/zinc/24/93/27/359249327.db2.gz PBDOJQHPVMCAJM-CQSZACIVSA-N 0 0 293.411 0.308 40 0 CCABRN CNC(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3(F)CCC3)C[C@@H]2C1 ZINC000585108877 359249589 /nfs/dbraw/zinc/24/95/89/359249589.db2.gz AYOQSUOVIHRXRH-SDDRHHMPSA-N 0 0 298.358 0.878 40 0 CCABRN CO[C@H]1CN(Cc2cc[nH]n2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585276430 359257752 /nfs/dbraw/zinc/25/77/52/359257752.db2.gz OQFBTWDNTVTQFY-JSGCOSHPSA-N 0 0 292.383 0.869 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)/C=C/c2ccnn2C)[C@H]1O ZINC000585289268 359261495 /nfs/dbraw/zinc/26/14/95/359261495.db2.gz HAZMLWSSHANTMV-MBWJUEOUSA-N 0 0 279.340 0.478 40 0 CCABRN O=C(CCCn1cncn1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585288722 359261725 /nfs/dbraw/zinc/26/17/25/359261725.db2.gz ITWZMZIISKDHJO-AWEZNQCLSA-N 0 0 292.339 0.409 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnc(C)nc2)[C@@H]1OC ZINC000585287896 359261904 /nfs/dbraw/zinc/26/19/04/359261904.db2.gz GVNIXQDFVUTMEH-UPJWGTAASA-N 0 0 295.339 0.286 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)/C=C/c2c(C)nn(C)c2C)[C@H]1O ZINC000585290624 359261941 /nfs/dbraw/zinc/26/19/41/359261941.db2.gz RIMITOIKJMDEKL-MFTNOXJOSA-N 0 0 293.367 0.705 40 0 CCABRN CNc1nccnc1[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000072357110 283702245 /nfs/dbraw/zinc/70/22/45/283702245.db2.gz FSMXFFJCRQVSCT-VIFPVBQESA-N 0 0 270.358 0.657 40 0 CCABRN CN(C)c1nccnc1[C@H]1CN(Cc2ncc[nH]2)CCO1 ZINC000257209642 190012253 /nfs/dbraw/zinc/01/22/53/190012253.db2.gz BRHDUKTVSOXLNM-LLVKDONJSA-N 0 0 288.355 0.839 40 0 CCABRN Cc1cccc(C(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 ZINC000257211870 190012567 /nfs/dbraw/zinc/01/25/67/190012567.db2.gz CAWGVNYKBKZFRL-JHJVBQTASA-N 0 0 264.325 0.736 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccnn2C)[C@H]1O ZINC000257233984 190016687 /nfs/dbraw/zinc/01/66/87/190016687.db2.gz GROSSGXWDIHBRI-RAIGVLPGSA-N 0 0 281.356 0.811 40 0 CCABRN O=C(COc1cccc(F)c1)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257234250 190016809 /nfs/dbraw/zinc/01/68/09/190016809.db2.gz GSTSESOROACMFK-NQBHXWOUSA-N 0 0 269.272 0.205 40 0 CCABRN Cn1ccnc1C(=O)N1CCO[C@@H](c2cnccn2)C1 ZINC000257220039 190014727 /nfs/dbraw/zinc/01/47/27/190014727.db2.gz DJGJQFIOQXLHGU-LLVKDONJSA-N 0 0 273.296 0.424 40 0 CCABRN CCCn1ccc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1 ZINC000257241534 190018191 /nfs/dbraw/zinc/01/81/91/190018191.db2.gz HYJDBUYDUBLZGL-JSGCOSHPSA-N 0 0 279.340 0.659 40 0 CCABRN CC(=O)N1CCC(C(=O)N2CC[C@H](c3cc[nH]n3)C2)CC1 ZINC000257267693 190022889 /nfs/dbraw/zinc/02/28/89/190022889.db2.gz MIKUYESKNKNILH-ZDUSSCGKSA-N 0 0 290.367 0.984 40 0 CCABRN CC(=O)N1CCO[C@@](C)(C(=O)N2CCSCC2)C1 ZINC000257265960 190023058 /nfs/dbraw/zinc/02/30/58/190023058.db2.gz MBAKPTGPYGDELP-GFCCVEGCSA-N 0 0 272.370 0.199 40 0 CCABRN CN1C(=O)CO[C@H]2CN(C(=O)Cc3cccs3)C[C@@H]21 ZINC000257269920 190023726 /nfs/dbraw/zinc/02/37/26/190023726.db2.gz MRZGFMVPFAHFCK-QWRGUYRKSA-N 0 0 280.349 0.359 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cnc(C)cn2)[C@H]1O ZINC000257285840 190026732 /nfs/dbraw/zinc/02/67/32/190026732.db2.gz PJDBSROJMFGBKJ-JHJVBQTASA-N 0 0 279.340 0.785 40 0 CCABRN O=C(CCc1cccnc1)N1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257288254 190026879 /nfs/dbraw/zinc/02/68/79/190026879.db2.gz PTNHYLAVZWBKIH-QWHCGFSZSA-N 0 0 289.335 0.130 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)C(C)(C)n2cncn2)[C@H]1O ZINC000257276001 190024643 /nfs/dbraw/zinc/02/46/43/190024643.db2.gz NRYNQJGJEIHUSZ-IJLUTSLNSA-N 0 0 296.371 0.448 40 0 CCABRN Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cn1 ZINC000257274016 190024817 /nfs/dbraw/zinc/02/48/17/190024817.db2.gz NJFABSCHTYIRPT-IJLUTSLNSA-N 0 0 250.298 0.394 40 0 CCABRN C[C@]1(C(N)=O)CN(Cc2ccc3c(c2)OCCO3)CCO1 ZINC000257307963 190031358 /nfs/dbraw/zinc/03/13/58/190031358.db2.gz TUWUQRKDOCUUQY-OAHLLOKOSA-N 0 0 292.335 0.534 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(Cc2ncc[nH]2)C1 ZINC000257311025 190032037 /nfs/dbraw/zinc/03/20/37/190032037.db2.gz UHPYWXUWAJFUNW-SECBINFHSA-N 0 0 295.368 0.526 40 0 CCABRN CCc1cc(CNC(=O)[C@@]2(C)CN(C)CCO2)on1 ZINC000257316519 190032381 /nfs/dbraw/zinc/03/23/81/190032381.db2.gz VFYVCRDMFAZZTA-CYBMUJFWSA-N 0 0 267.329 0.574 40 0 CCABRN CO[C@H]1CN(Cc2cncn2C)C[C@@]12CCCO2 ZINC000257321906 190033350 /nfs/dbraw/zinc/03/33/50/190033350.db2.gz WDUGIRQXZGUOHR-STQMWFEESA-N 0 0 251.330 0.800 40 0 CCABRN O=C(Cn1cccnc1=O)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000257322201 190033749 /nfs/dbraw/zinc/03/37/49/190033749.db2.gz WEZXMONUYWXXOC-GFCCVEGCSA-N 0 0 287.323 0.720 40 0 CCABRN CCOc1ncccc1C(=O)N1CCO[C@](C)(C(N)=O)C1 ZINC000257329108 190035249 /nfs/dbraw/zinc/03/52/49/190035249.db2.gz XIMBPNMTVOSGMP-AWEZNQCLSA-N 0 0 293.323 0.197 40 0 CCABRN Nc1cccc([C@H]2CN(C(=O)c3cccnn3)CCO2)n1 ZINC000257333913 190035270 /nfs/dbraw/zinc/03/52/70/190035270.db2.gz YDRCPPHTMFYCEW-GFCCVEGCSA-N 0 0 285.307 0.668 40 0 CCABRN COCCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 ZINC000257291392 284846210 /nfs/dbraw/zinc/84/62/10/284846210.db2.gz QGTJOSWZTCGPFI-GHMZBOCLSA-N 0 0 292.326 0.326 40 0 CCABRN O=C1CS[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005010693 296342297 /nfs/dbraw/zinc/34/22/97/296342297.db2.gz GORMOJVOQJPEOR-QWRGUYRKSA-N 0 0 283.374 0.932 40 0 CCABRN O=C1N=C(N2CCOCC2)NC1=Cc1ccccc1 ZINC000000035058 296355034 /nfs/dbraw/zinc/35/50/34/296355034.db2.gz ISBBROSCHSZFHK-ZRDIBKRKSA-N 0 0 257.293 0.846 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O ZINC000242390320 256699128 /nfs/dbraw/zinc/69/91/28/256699128.db2.gz AKKUXXIJJDOKPQ-XQQFMLRXSA-N 0 0 285.365 0.550 40 0 CCABRN COc1ccc(OCC(=O)N2CCOCC2)c(C=O)c1 ZINC000037021906 256726069 /nfs/dbraw/zinc/72/60/69/256726069.db2.gz ZMOFKITUHDBROW-UHFFFAOYSA-N 0 0 279.292 0.745 40 0 CCABRN O=C(CC1CCCC1)NC[C@H]1Cn2nncc2CO1 ZINC000096199141 256819816 /nfs/dbraw/zinc/81/98/16/256819816.db2.gz LEXQOSSUJYQLBI-LBPRGKRZSA-N 0 0 264.329 0.873 40 0 CCABRN Cc1cc2c(cc3c(=O)n(CC(N)=O)nc(C)n23)o1 ZINC000012115483 388778425 /nfs/dbraw/zinc/77/84/25/388778425.db2.gz GKRGTFHNJUDBQV-UHFFFAOYSA-N 0 0 260.253 0.344 40 0 CCABRN COc1ccc2c(cc(C)c3nn(CC(N)=O)c(=O)n32)c1 ZINC000012181908 388780088 /nfs/dbraw/zinc/78/00/88/388780088.db2.gz JDGDWYOBTXXPBA-UHFFFAOYSA-N 0 0 286.291 0.452 40 0 CCABRN O=C(CSc1nccc(=O)[nH]1)NC(=O)c1ccccc1 ZINC000012375901 388782542 /nfs/dbraw/zinc/78/25/42/388782542.db2.gz GMRVUWZEUOLDBH-UHFFFAOYSA-N 0 0 289.316 0.819 40 0 CCABRN C[C@@H]1CCC[C@H](N2CN=C(NS(C)(=O)=O)NC2)[C@@H]1C ZINC000040387218 388852246 /nfs/dbraw/zinc/85/22/46/388852246.db2.gz OZPLGMFKXGJMJB-MXWKQRLJSA-N 0 0 288.417 0.537 40 0 CCABRN O=C1[C@@H]2[C@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000043753745 388870151 /nfs/dbraw/zinc/87/01/51/388870151.db2.gz HBXBVPGYGGGNQS-FQIARQCESA-N 0 0 273.288 0.164 40 0 CCABRN C[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccco1 ZINC000071979993 388959551 /nfs/dbraw/zinc/95/95/51/388959551.db2.gz NVLQAYGMTUFSRB-SNVBAGLBSA-N 0 0 294.307 0.627 40 0 CCABRN COCCNC(=O)CC1CCN(c2ncccn2)CC1 ZINC000072381150 388961407 /nfs/dbraw/zinc/96/14/07/388961407.db2.gz LTGQPMHCNJWOIX-UHFFFAOYSA-N 0 0 278.356 0.846 40 0 CCABRN CO[C@H]1CCN(C(=O)CNC(C)=O)[C@H]1Cc1ccccc1 ZINC000096200389 389051039 /nfs/dbraw/zinc/05/10/39/389051039.db2.gz QRSFXPIAWXCFFC-GJZGRUSLSA-N 0 0 290.363 0.981 40 0 CCABRN C[C@@H]1CN(C(=O)c2ccccn2)C[C@]12CCNC2=O ZINC000096201627 389051089 /nfs/dbraw/zinc/05/10/89/389051089.db2.gz WVCWQMDSORLBNN-QMTHXVAHSA-N 0 0 259.309 0.680 40 0 CCABRN Cc1noc([C@@H]2CO[C@@H]3CN(Cc4cnn(C)c4)C[C@@H]32)n1 ZINC000096209646 389052910 /nfs/dbraw/zinc/05/29/10/389052910.db2.gz VDHXFQAOUNZFQW-JHJVBQTASA-N 0 0 289.339 0.726 40 0 CCABRN COc1nn(C)c2c1CCCN([C@@H]1CCOC1)C2 ZINC000096254422 389056867 /nfs/dbraw/zinc/05/68/67/389056867.db2.gz JXVSEDJEJWVMJD-SNVBAGLBSA-N 0 0 251.330 0.966 40 0 CCABRN CCOc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 ZINC000096255629 389057594 /nfs/dbraw/zinc/05/75/94/389057594.db2.gz KPAWEIRIQFAQKU-UHFFFAOYSA-N 0 0 297.380 0.768 40 0 CCABRN CCOc1ncnc2c1CCN(S(=O)(=O)CC)CC2 ZINC000096255628 389057841 /nfs/dbraw/zinc/05/78/41/389057841.db2.gz HCSCNVUYAQGWSI-UHFFFAOYSA-N 0 0 285.369 0.626 40 0 CCABRN CCN1C(C)=N[C@@]2(CC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)C1=O ZINC000096261450 389058271 /nfs/dbraw/zinc/05/82/71/389058271.db2.gz ONLYEOUILFBCRU-NTZNESFSSA-N 0 0 299.396 0.307 40 0 CCABRN COc1ccc([C@H](O)[C@@H](CO)S(C)(=O)=O)cc1 ZINC000096521887 389063956 /nfs/dbraw/zinc/06/39/56/389063956.db2.gz XISHJMRYWZRHCI-MNOVXSKESA-N 0 0 260.311 0.134 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(Cl)cc1 ZINC000096521803 389064067 /nfs/dbraw/zinc/06/40/67/389064067.db2.gz FQVKUWCAWJRTSC-ZJUUUORDSA-N 0 0 264.730 0.779 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(Cl)c1 ZINC000096521772 389064183 /nfs/dbraw/zinc/06/41/83/389064183.db2.gz LOUMIOJPEHRLBH-ZJUUUORDSA-N 0 0 264.730 0.779 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(F)cc1 ZINC000096525228 389064854 /nfs/dbraw/zinc/06/48/54/389064854.db2.gz KLDVCIRPTLFFQT-WDEREUQCSA-N 0 0 261.318 0.621 40 0 CCABRN CS(=O)(=O)C[C@]1(c2ccc(F)cc2)OC[C@H](CO)O1 ZINC000096531687 389065303 /nfs/dbraw/zinc/06/53/03/389065303.db2.gz DHTVAKXFTJYRET-RYUDHWBXSA-N 0 0 290.312 0.431 40 0 CCABRN CC(=O)C(C(=O)N1CCOCC1)=C1NCCCN1 ZINC000103593997 389078644 /nfs/dbraw/zinc/07/86/44/389078644.db2.gz AVKFXQKJWWQSRT-KTKRTIGZSA-N 0 0 253.302 0.069 40 0 CCABRN COCC(=O)N1CC(c2csc(NC(C)=O)n2)C1 ZINC000205677373 389130356 /nfs/dbraw/zinc/13/03/56/389130356.db2.gz MNCSDXYHWJBKPO-UHFFFAOYSA-N 0 0 269.326 0.674 40 0 CCABRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2([NH3+])C(=O)[O-])cc1 ZINC000242495310 389202143 /nfs/dbraw/zinc/20/21/43/389202143.db2.gz FZYGAOKWAWJVEE-DYEKYZERSA-N 0 0 297.376 0.932 40 0 CCABRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2([NH3+])C(=O)[O-])cc1 ZINC000242495309 389202200 /nfs/dbraw/zinc/20/22/00/389202200.db2.gz FZYGAOKWAWJVEE-BZPMIXESSA-N 0 0 297.376 0.932 40 0 CCABRN CN(C)C(=O)[C@H]1CN(CC2CCOCC2)Cc2cncn21 ZINC000247955859 389243403 /nfs/dbraw/zinc/24/34/03/389243403.db2.gz CTTQSSRFTFGBNF-CQSZACIVSA-N 0 0 292.383 0.755 40 0 CCABRN CN(C(=O)CC1CCOCC1)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257340703 389269561 /nfs/dbraw/zinc/26/95/61/389269561.db2.gz ZHFWCXGTXODHPG-YRGRVCCFSA-N 0 0 271.357 0.536 40 0 CCABRN O=C(CC1CC1)NC[C@]1(O)CCN(c2ncccn2)C1 ZINC000257330716 389269731 /nfs/dbraw/zinc/26/97/31/389269731.db2.gz XPPPNQJOCDNZAG-CQSZACIVSA-N 0 0 276.340 0.334 40 0 CCABRN CCOC(=O)C1=C(C)NC(=N[N+](=O)[O-])N[C@H]1c1ccco1 ZINC000408731923 389376267 /nfs/dbraw/zinc/37/62/67/389376267.db2.gz QVLBMLYUOSLYTR-JTQLQIEISA-N 0 0 294.267 0.898 40 0 CCABRN CC[C@H](C)NS(=O)(=O)c1ccc(OCC(N)=O)cc1 ZINC000409205995 389376800 /nfs/dbraw/zinc/37/68/00/389376800.db2.gz LKEBUKGUWJVTMR-VIFPVBQESA-N 0 0 286.353 0.628 40 0 CCABRN CNC(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 ZINC000408977878 389376985 /nfs/dbraw/zinc/37/69/85/389376985.db2.gz YRUPRWWCVYQJGP-UHFFFAOYSA-N 0 0 282.259 0.637 40 0 CCABRN COC[C@H]1CN(C(=O)c2ccccn2)Cc2nnn(C)c21 ZINC000096060632 285460542 /nfs/dbraw/zinc/46/05/42/285460542.db2.gz KHICRTLAQLJZCF-SNVBAGLBSA-N 0 0 287.323 0.596 40 0 CCABRN Cc1ccc(N2CCC3(CC2)CN(C)C(=O)CO3)nn1 ZINC000096201344 292129301 /nfs/dbraw/zinc/12/93/01/292129301.db2.gz OPWAEGKKSHLKTJ-UHFFFAOYSA-N 0 0 276.340 0.613 40 0 CCABRN CCO[C@@H]1COC2(C1)CCN(C(=O)COC)CC2 ZINC000096048121 286216978 /nfs/dbraw/zinc/21/69/78/286216978.db2.gz QQRDQBQXRLNALR-NSHDSACASA-N 0 0 257.330 0.819 40 0 CCABRN COC(OC)[C@]1(c2ccccc2)NC(=O)NC1=O ZINC000001690524 169743318 /nfs/dbraw/zinc/74/33/18/169743318.db2.gz XQVJTXVVVSMTPU-GFCCVEGCSA-N 0 0 250.254 0.340 40 0 CCABRN O=C([O-])[C@@H]([C@@H]1[NH2+]CCS1)N1C(=O)c2ccccc2C1=O ZINC000001707359 169746465 /nfs/dbraw/zinc/74/64/65/169746465.db2.gz QNFIQGFJXILBFE-NXEZZACHSA-N 0 0 292.316 0.398 40 0 in-vitro CCABRN O=C1OCCC1=CNCCCNC=C1CCOC1=O ZINC000001735081 169752825 /nfs/dbraw/zinc/75/28/25/169752825.db2.gz PFHXZJCFODGLEB-GFULKKFKSA-N 0 0 266.297 0.217 40 0 CCABRN C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000004383799 169963255 /nfs/dbraw/zinc/96/32/55/169963255.db2.gz AVNRVVXERRDXDK-VHSXEESVSA-N 0 0 278.308 0.242 40 0 CCABRN CC(C)(C)OC(=O)NC[C@H](O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000004899671 170037762 /nfs/dbraw/zinc/03/77/62/170037762.db2.gz OOAMGZCSNWGRDG-HTQZYQBOSA-N 0 0 262.306 0.064 40 0 CCABRN O=C(NCCO)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1 ZINC000004984127 170049125 /nfs/dbraw/zinc/04/91/25/170049125.db2.gz TVVZQQIKELWOJY-LUAWRHEFSA-N 0 0 289.291 0.487 40 0 CCABRN O=C1CC(C[C@@H](O)[C@@H]2CCCC[C@H]2O)CC(=O)N1 ZINC000005049354 170061041 /nfs/dbraw/zinc/06/10/41/170061041.db2.gz ZNHZJIRFHQDYLH-GMTAPVOTSA-N 0 0 255.314 0.341 40 0 CCABRN CCOc1ccc(Oc2nc(N)nc(N(C)C)n2)nn1 ZINC000005051210 170061227 /nfs/dbraw/zinc/06/12/27/170061227.db2.gz RRVKHLIRERPLKB-UHFFFAOYSA-N 0 0 277.288 0.501 40 0 CCABRN O=C1[C@H]2[C@H](C(=O)N1[C@@H]1CCC(=O)NC1=O)C1CCC2CC1 ZINC000005368433 170089931 /nfs/dbraw/zinc/08/99/31/170089931.db2.gz LEPROQKAMGEMHO-VLQKUNROSA-N 0 0 290.319 0.213 40 0 CCABRN CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@H](C)O1 ZINC000005373103 170090448 /nfs/dbraw/zinc/09/04/48/170090448.db2.gz LVWXNMFBEPMGEA-WKSBVSIWSA-N 0 0 265.309 0.927 40 0 CCABRN CCC(=O)NCCNS(=O)(=O)c1ccccc1 ZINC000005645319 170123464 /nfs/dbraw/zinc/12/34/64/170123464.db2.gz HKXWQVYIRUXGHM-UHFFFAOYSA-N 0 0 256.327 0.491 40 0 CCABRN COC(=O)[C@@H]1OC(C)(c2ccccc2)O[C@H]1C(=O)OC ZINC000005963811 170163883 /nfs/dbraw/zinc/16/38/83/170163883.db2.gz XFSCUQFGXSPZCK-GHMZBOCLSA-N 0 0 280.276 0.989 40 0 CCABRN CN(C)c1ccc(NC(=O)C[C@H]([NH2+]CCO)C(=O)[O-])cc1 ZINC000006319910 170191056 /nfs/dbraw/zinc/19/10/56/170191056.db2.gz RIUFWTVCCAZKCP-LBPRGKRZSA-N 0 0 295.339 0.116 40 0 CCABRN COc1ccc([C@H](C)NC(=O)C(=O)NCCCO)cc1 ZINC000006468040 170203419 /nfs/dbraw/zinc/20/34/19/170203419.db2.gz OZEAYSLBABBHEY-JTQLQIEISA-N 0 0 280.324 0.371 40 0 CCABRN Cc1ccn(CC(=O)N2NC=C[C@@]2(O)C(F)(F)F)n1 ZINC000006789897 170243903 /nfs/dbraw/zinc/24/39/03/170243903.db2.gz OOEAKCQFEGOMRQ-SECBINFHSA-N 0 0 276.218 0.661 40 0 CCABRN C[C@H](C(=O)c1ccccc1)c1nc2nnc(N)n2[nH]c1=O ZINC000008655772 411623211 /nfs/dbraw/zinc/62/32/11/411623211.db2.gz KEGITNAZMMZXMM-ZETCQYMHSA-N 0 0 284.279 0.381 40 0 CCABRN O=C(NCCO)C(=O)Nc1ccc(Cl)cc1F ZINC000009993211 170392797 /nfs/dbraw/zinc/39/27/97/170392797.db2.gz ZTFHYNDNDKJCAE-UHFFFAOYSA-N 0 0 260.652 0.526 40 0 CCABRN Cc1nnsc1C(=O)N1CC(C(=O)NCC2CC2)C1 ZINC000019747408 170852445 /nfs/dbraw/zinc/85/24/45/170852445.db2.gz SNJRKTYEESSDIN-UHFFFAOYSA-N 0 0 280.353 0.445 40 0 CCABRN CC(=O)c1ccc(NC(=O)CSc2nncn2N)cc1 ZINC000025098449 171449134 /nfs/dbraw/zinc/44/91/34/171449134.db2.gz WMAROGWVBOTADD-UHFFFAOYSA-N 0 0 291.336 0.925 40 0 CCABRN CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000040214805 174203956 /nfs/dbraw/zinc/20/39/56/174203956.db2.gz KVOFXOBTUOHTID-UHFFFAOYSA-N 0 0 264.328 0.096 40 0 CCABRN COC(=O)c1ccc(CN2C[C@H](C(=O)OC)CC2=O)cc1 ZINC000045953384 175388638 /nfs/dbraw/zinc/38/86/38/175388638.db2.gz DCQHHHOQZYBJLQ-GFCCVEGCSA-N 0 0 291.303 0.995 40 0 CCABRN CC(=O)N1CCC[C@@]2(C1)CN(C(=O)[C@@H]1CCCO1)CCO2 ZINC000063527713 175687181 /nfs/dbraw/zinc/68/71/81/175687181.db2.gz GATRCBHPOVCPCS-DZGCQCFKSA-N 0 0 296.367 0.405 40 0 CCABRN CCc1cn(C[C@H]([NH2+]CC(C)(C)C)C(=O)[O-])c(=O)[nH]c1=O ZINC000067896135 175800509 /nfs/dbraw/zinc/80/05/09/175800509.db2.gz UAVSECDCNRVVBU-JTQLQIEISA-N 0 0 297.355 0.188 40 0 biogenic,in-vitro CCABRN CCCCCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000072226881 176343477 /nfs/dbraw/zinc/34/34/77/176343477.db2.gz CYYLDMOJHRPZBQ-UHFFFAOYSA-N 0 0 279.344 0.596 40 0 CCABRN COCCCNS(=O)(=O)c1cnn(C(C)C)c1 ZINC000072239258 176347153 /nfs/dbraw/zinc/34/71/53/176347153.db2.gz MSDTVYXIOKPOAI-UHFFFAOYSA-N 0 0 261.347 0.779 40 0 CCABRN Nc1nn(CCO)cc1I ZINC000072339447 176371508 /nfs/dbraw/zinc/37/15/08/176371508.db2.gz IZPSHPSRYZNCOZ-UHFFFAOYSA-N 0 0 253.043 0.062 40 0 CCABRN CC(C)C(=O)N1CCc2nc(N)c(C(=O)N(C)C)cc2C1 ZINC000072345685 176373091 /nfs/dbraw/zinc/37/30/91/176373091.db2.gz HNLHXOGCBBMEJJ-UHFFFAOYSA-N 0 0 290.367 0.906 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)Cc2ccccc2)CCO1 ZINC000072355815 176375265 /nfs/dbraw/zinc/37/52/65/176375265.db2.gz XMKGJFPQYUZGOW-OAHLLOKOSA-N 0 0 276.336 0.593 40 0 CCABRN Cc1cncc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 ZINC000072364008 176379078 /nfs/dbraw/zinc/37/90/78/176379078.db2.gz QMLFMEWKPKFYPN-LLVKDONJSA-N 0 0 284.385 0.771 40 0 CCABRN O=C(CN1CCC[C@H](c2cc[nH]n2)C1)N1CCOCC1 ZINC000072369484 176383899 /nfs/dbraw/zinc/38/38/99/176383899.db2.gz FIOPLYYBWCTFKW-LBPRGKRZSA-N 0 0 278.356 0.448 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)Cc2ccccc2)CCO1 ZINC000072379477 176386657 /nfs/dbraw/zinc/38/66/57/176386657.db2.gz QHWYCCXCEHWGON-GFCCVEGCSA-N 0 0 262.309 0.203 40 0 CCABRN CS(=O)(=O)N1CCO[C@@H](c2[nH]nc3ncccc32)C1 ZINC000072380981 176387372 /nfs/dbraw/zinc/38/73/72/176387372.db2.gz VTALXQJLENGHJD-SECBINFHSA-N 0 0 282.325 0.291 40 0 CCABRN O=C(c1ccc(=O)[nH]n1)N1CCC(c2cnccn2)CC1 ZINC000072385617 176390562 /nfs/dbraw/zinc/39/05/62/176390562.db2.gz PFFKPRXLVDEUQI-UHFFFAOYSA-N 0 0 285.307 0.580 40 0 CCABRN Cc1nc(N)cc([C@@H]2CN(Cc3cnn(C)c3)CCO2)n1 ZINC000072387761 176393499 /nfs/dbraw/zinc/39/34/99/176393499.db2.gz HSOUNSIYQXEBIG-ZDUSSCGKSA-N 0 0 288.355 0.674 40 0 CCABRN NC(=O)c1c[nH]nc1[C@@H]1CCCN1C(=O)Cn1cccn1 ZINC000072388650 176393566 /nfs/dbraw/zinc/39/35/66/176393566.db2.gz HWUAYQZWHJRMPZ-JTQLQIEISA-N 0 0 288.311 0.069 40 0 CCABRN CCCNC(=O)Cn1nc(-c2ccc(C)o2)cc(N)c1=O ZINC000072398325 176396461 /nfs/dbraw/zinc/39/64/61/176396461.db2.gz YXVSUXLBGULVKK-UHFFFAOYSA-N 0 0 290.323 0.920 40 0 CCABRN CC[NH+](CC)Cc1c(C(=O)[O-])[nH]c(=O)n(CC(C)C)c1=O ZINC000222653090 544822825 /nfs/dbraw/zinc/82/28/25/544822825.db2.gz AARKRDINGUIIAM-UHFFFAOYSA-N 0 0 297.355 0.733 40 0 CCABRN CO[C@H]1Cn2nccc2CN(C(=O)c2cnc(C)cn2)C1 ZINC000253601056 277353913 /nfs/dbraw/zinc/35/39/13/277353913.db2.gz IFVJJCGNWNZQOY-GFCCVEGCSA-N 0 0 287.323 0.653 40 0 CCABRN CC(C)(C)OC(=O)N1CC2(C1)[C@@H](CO)CCS2(=O)=O ZINC000091303239 278380448 /nfs/dbraw/zinc/38/04/48/278380448.db2.gz HVUXRNDAOUSVLC-SECBINFHSA-N 0 0 291.369 0.403 40 0 CCABRN CCO[C@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@@H]1OC ZINC000004933648 279941573 /nfs/dbraw/zinc/94/15/73/279941573.db2.gz ZSHAELXJHFHWNR-LSGFFFPISA-N 0 0 278.326 0.551 40 0 CCABRN CC(C)[C@H](C(N)=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368565 280189931 /nfs/dbraw/zinc/18/99/31/280189931.db2.gz JQPCUQINUOOTDL-NZHYYXIDSA-N 0 0 264.325 0.527 40 0 CCABRN CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)[C@H](O)[C@@](C)(O)C12CC2 ZINC000005341485 281667783 /nfs/dbraw/zinc/66/77/83/281667783.db2.gz WDLVHAUYFXIZMX-RFQIPJPRSA-N 0 0 266.337 0.508 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12 ZINC000409276297 289218424 /nfs/dbraw/zinc/21/84/24/289218424.db2.gz PIUYAKKWZBNDBA-FJJYHAOUSA-N 0 0 270.288 0.910 40 0 CCABRN COC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)C1CC1)C2 ZINC000096056780 293297044 /nfs/dbraw/zinc/29/70/44/293297044.db2.gz RRPPOADNEPXQIV-CHWSQXEVSA-N 0 0 289.397 0.996 40 0 CCABRN Cc1nnc(C)n1-n1ccc2c(cnc3ccnn32)c1=O ZINC000040387570 293815836 /nfs/dbraw/zinc/81/58/36/293815836.db2.gz HCMLOYVJTSDZRT-UHFFFAOYSA-N 0 0 281.279 0.564 40 0 CCABRN C[C@H]1CN(C(=O)[C@@H]2CCCO2)CCN1C(=O)[C@H]1CCCO1 ZINC000006268217 300165861 /nfs/dbraw/zinc/16/58/61/300165861.db2.gz UEBBWVYZXXJFEZ-RWMBFGLXSA-N 0 0 296.367 0.404 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2ccc(=O)[nH]n2)n1 ZINC000257246359 301025520 /nfs/dbraw/zinc/02/55/20/301025520.db2.gz ITTMUYKVVGMSMC-SNVBAGLBSA-N 0 0 289.295 0.015 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1cn(C)nc1C ZINC000257294656 302330065 /nfs/dbraw/zinc/33/00/65/302330065.db2.gz QVCMVCUOARDDMI-GFCCVEGCSA-N 0 0 289.339 0.974 40 0 CCABRN CCNC(=O)CCc1ccc(S(N)(=O)=O)cc1 ZINC000047340004 327276079 /nfs/dbraw/zinc/27/60/79/327276079.db2.gz CHJXTVMACVAPRK-UHFFFAOYSA-N 0 0 256.327 0.403 40 0 CCABRN CC(C)n1cc(N)c(C(=O)NCCN2CCOCC2)n1 ZINC000685936683 567104066 /nfs/dbraw/zinc/10/40/66/567104066.db2.gz QAGNBOMXYHTEKO-UHFFFAOYSA-N 0 0 281.360 0.108 40 0 CCABRN CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](O)C(F)(F)C1 ZINC000307559700 567927677 /nfs/dbraw/zinc/92/76/77/567927677.db2.gz VPLQVCYHEZXTMT-YUMQZZPRSA-N 0 0 267.272 0.842 40 0 CCABRN C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCN1CCOCC1 ZINC000170367660 230395204 /nfs/dbraw/zinc/39/52/04/230395204.db2.gz PNYYCUMPWNVFKM-OLZOCXBDSA-N 0 0 297.399 0.130 40 0 CCABRN Cc1noc([C@@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)n1 ZINC000096040886 185069244 /nfs/dbraw/zinc/06/92/44/185069244.db2.gz XIXWMGUIIQKPJQ-BBBLOLIVSA-N 0 0 287.341 0.632 40 0 CCABRN COCCN1CCC2(CCN(C(=O)N(C)C)CC2)C1=O ZINC000096046807 185071498 /nfs/dbraw/zinc/07/14/98/185071498.db2.gz OUFPLGYFDIVDIK-UHFFFAOYSA-N 0 0 283.372 0.629 40 0 CCABRN COCC(=O)N1CCc2ncnc([C@H]3CCOC3)c2CC1 ZINC000096058684 185078692 /nfs/dbraw/zinc/07/86/92/185078692.db2.gz DRSNQKFZGBOSCU-NSHDSACASA-N 0 0 291.351 0.554 40 0 CCABRN CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 ZINC000096057806 185079481 /nfs/dbraw/zinc/07/94/81/185079481.db2.gz IHWLBCREMOVVDV-YNEHKIRRSA-N 0 0 277.324 0.885 40 0 CCABRN COC[C@H]1CN(Cc2ccccn2)Cc2nnn(C)c21 ZINC000096060612 185080812 /nfs/dbraw/zinc/08/08/12/185080812.db2.gz DQTBBDLGMAHUGW-LLVKDONJSA-N 0 0 273.340 0.956 40 0 CCABRN Cn1cc(C[C@H]2[C@@H](O)CCN2Cc2nccn2C)cn1 ZINC000096069941 185085883 /nfs/dbraw/zinc/08/58/83/185085883.db2.gz CNOSTLPDWWUYAZ-STQMWFEESA-N 0 0 275.356 0.332 40 0 CCABRN Cc1nc(CN2CCC3(CC2)CNC(=O)CO3)cs1 ZINC000096070198 185086053 /nfs/dbraw/zinc/08/60/53/185086053.db2.gz RBSTUNZVTORNIO-UHFFFAOYSA-N 0 0 281.381 0.933 40 0 CCABRN Cc1nc(C)c2c(n1)CCN(S(C)(=O)=O)CC2 ZINC000096083773 185092999 /nfs/dbraw/zinc/09/29/99/185092999.db2.gz BTNUQJPDCKXUQJ-UHFFFAOYSA-N 0 0 255.343 0.454 40 0 CCABRN O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CCCCC1 ZINC000096531446 349619909 /nfs/dbraw/zinc/61/99/09/349619909.db2.gz AFIGAUSMMHNVCT-JTQLQIEISA-N 0 0 261.325 0.887 40 0 CCABRN CCOC(=O)C=C(N)COCC(OCC)OCC ZINC000100037534 349655488 /nfs/dbraw/zinc/65/54/88/349655488.db2.gz CSSOVURBILGQRA-JXMROGBWSA-N 0 0 261.318 0.808 40 0 CCABRN O=C1NC(=O)[C@@H]2[C@H]1N(Cc1ccccc1)N[C@@H]2c1ccco1 ZINC000101801561 349670610 /nfs/dbraw/zinc/67/06/10/349670610.db2.gz POQODQPYHFVSQT-BFHYXJOUSA-N 0 0 297.314 0.982 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NCc1ccc(OC)cc1 ZINC000009913986 529510713 /nfs/dbraw/zinc/51/07/13/529510713.db2.gz QDBZDVADSMNQLE-NSHDSACASA-N 0 0 280.324 0.199 40 0 CCABRN Nn1c(=O)c(-c2ccc(Cl)cc2)n[nH]c1=S ZINC000103527021 349702369 /nfs/dbraw/zinc/70/23/69/349702369.db2.gz FWDCEHMPUOLPPH-UHFFFAOYSA-N 0 0 254.702 0.961 40 0 CCABRN CCCN1CCCN(c2ccc3nncn3n2)CC1=O ZINC000295107078 199348114 /nfs/dbraw/zinc/34/81/14/199348114.db2.gz UVVKSLIYZNYNBP-UHFFFAOYSA-N 0 0 274.328 0.573 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@@H]2CCN(c3ccncn3)C[C@@H]2O1 ZINC000107714573 136529440 /nfs/dbraw/zinc/52/94/40/136529440.db2.gz OQOALPBKHNJQOC-SRVKXCTJSA-N 0 0 276.340 0.549 40 0 CCABRN CC(=O)Nc1nnc([C@H](O)[C@H](O)c2ccc(N)cc2)s1 ZINC000085399077 179051315 /nfs/dbraw/zinc/05/13/15/179051315.db2.gz FIXNXBLTNZDBDY-NXEZZACHSA-N 0 0 294.336 0.846 40 0 CCABRN COc1cccc(CC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 ZINC000085469270 179074734 /nfs/dbraw/zinc/07/47/34/179074734.db2.gz SLNPWNWHEQXELM-YRGRVCCFSA-N 0 0 279.336 0.486 40 0 CCABRN Cc1ccccc1OCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468932 179073824 /nfs/dbraw/zinc/07/38/24/179073824.db2.gz RNERBWLWCSSCBW-JHJVBQTASA-N 0 0 279.336 0.622 40 0 CCABRN CCOc1ccccc1C(=O)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468663 179073952 /nfs/dbraw/zinc/07/39/52/179073952.db2.gz BPLBDNPYPXFBPZ-DMDPSCGWSA-N 0 0 279.336 0.947 40 0 CCABRN NC(=O)C1(O)CCN(C(=O)c2ccc(Cl)s2)CC1 ZINC000310862345 137073266 /nfs/dbraw/zinc/07/32/66/137073266.db2.gz CWKBWZVPYZHKKZ-UHFFFAOYSA-N 0 0 288.756 0.854 40 0 CCABRN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001590782 347958003 /nfs/dbraw/zinc/95/80/03/347958003.db2.gz MUFXDFWAJSPHIQ-TVYUQYBPSA-N 0 0 294.351 0.878 40 0 endogenous,in-man CCABRN COc1ccc(C(=O)C2=C(O)C(=O)OC2)cc1OC ZINC000001653795 347959586 /nfs/dbraw/zinc/95/95/86/347959586.db2.gz ANKNPLFVOPOROF-MRVPVSSYSA-N 0 0 264.233 0.629 40 0 CCABRN [NH3+][C@@H](CCSCCSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000001674993 347959824 /nfs/dbraw/zinc/95/98/24/347959824.db2.gz IONUJTAFZALWBL-YUMQZZPRSA-N 0 0 296.414 0.057 40 0 CCABRN CCn1c(SCC(N)=O)nnc1-c1cc(C)n(C)n1 ZINC000002779082 347972111 /nfs/dbraw/zinc/97/21/11/347972111.db2.gz HZLRPGUBOIONPO-UHFFFAOYSA-N 0 0 280.357 0.584 40 0 CCABRN Cn1nccc1C(=O)NCCCN1CCCC1=O ZINC000002778317 347972408 /nfs/dbraw/zinc/97/24/08/347972408.db2.gz CTVGJPWPFSUULQ-UHFFFAOYSA-N 0 0 250.302 0.162 40 0 CCABRN CC(=O)Nc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 ZINC000000182025 347941360 /nfs/dbraw/zinc/94/13/60/347941360.db2.gz LRIVUBUZQWQGRX-UHFFFAOYSA-N 0 0 288.263 0.274 40 0 CCABRN CCN(CC)c1nc(NC(C)=O)nc(N(C)C)n1 ZINC000000243661 347942663 /nfs/dbraw/zinc/94/26/63/347942663.db2.gz SWBYHBHFDBNDIT-UHFFFAOYSA-N 0 0 252.322 0.742 40 0 CCABRN Cc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)o1 ZINC000000417247 347947573 /nfs/dbraw/zinc/94/75/73/347947573.db2.gz GHKYJQWBRABBJP-UHFFFAOYSA-N 0 0 261.285 0.864 40 0 CCABRN C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000004383801 347994636 /nfs/dbraw/zinc/99/46/36/347994636.db2.gz AVNRVVXERRDXDK-UWVGGRQHSA-N 0 0 278.308 0.242 40 0 CCABRN COC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)NC1=S ZINC000008091994 348010557 /nfs/dbraw/zinc/01/05/57/348010557.db2.gz JADKPVYFLNZOPD-POHAHGRESA-N 0 0 292.316 0.623 40 0 CCABRN CC1(C)O[C@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000013410085 348026229 /nfs/dbraw/zinc/02/62/29/348026229.db2.gz POORJMIIHXHXAV-SQQIUAQRSA-N 0 0 260.286 0.375 40 0 in-vitro CCABRN O=c1[nH]cnc2c1cnn2-c1ccc2c(c1)OCO2 ZINC000019723820 348068286 /nfs/dbraw/zinc/06/82/86/348068286.db2.gz QPOGJSYNLFNPLC-UHFFFAOYSA-N 0 0 256.221 0.838 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@@](C)(C(=O)NC)C2)n1 ZINC000019745931 348068439 /nfs/dbraw/zinc/06/84/39/348068439.db2.gz HXDYPNLGUVGDON-CQSZACIVSA-N 0 0 278.356 0.891 40 0 CCABRN O=C(NCC1CC1)C1CN(C(=O)c2cn3cccnc3n2)C1 ZINC000019748577 348069387 /nfs/dbraw/zinc/06/93/87/348069387.db2.gz BZQQJTSXMPBZPR-UHFFFAOYSA-N 0 0 299.334 0.328 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1 ZINC000019780822 348069905 /nfs/dbraw/zinc/06/99/05/348069905.db2.gz WDMBFKUNSLWMTQ-UHFFFAOYSA-N 0 0 272.326 0.306 40 0 CCABRN Cc1cc(NCCO)cc(=O)n1C[C@H]1CCCO1 ZINC000016790207 348050947 /nfs/dbraw/zinc/05/09/47/348050947.db2.gz NPYKQGAHKHEDGX-GFCCVEGCSA-N 0 0 252.314 0.740 40 0 CCABRN COc1ccc2c(cc(C)c3nn(CO)c(=O)n32)c1 ZINC000019126326 348058242 /nfs/dbraw/zinc/05/82/42/348058242.db2.gz YIALMCLRKUJZDS-UHFFFAOYSA-N 0 0 259.265 0.916 40 0 CCABRN O=C(CCOc1cccc(F)c1)N[C@H]1CCCNC1=O ZINC000019294259 348059638 /nfs/dbraw/zinc/05/96/38/348059638.db2.gz FMBOVQCXTKVRLX-LBPRGKRZSA-N 0 0 280.299 0.989 40 0 CCABRN CCOC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000032598147 348134925 /nfs/dbraw/zinc/13/49/25/348134925.db2.gz LJEHSBLFHWWTIE-QCMRWSPLSA-N 0 0 263.293 0.747 40 0 CCABRN Cc1ccc(Cl)cc1NC(=O)C[C@@H](NCC[NH3+])C(=O)[O-] ZINC000032559947 348135454 /nfs/dbraw/zinc/13/54/54/348135454.db2.gz NGJAYMKVTCZPEU-LLVKDONJSA-N 0 0 299.758 0.979 40 0 CCABRN CS(=O)(=O)NCc1ccc(CN2CCOCC2)cc1 ZINC000032811092 348139872 /nfs/dbraw/zinc/13/98/72/348139872.db2.gz ZUUPJZMIULGMMO-UHFFFAOYSA-N 0 0 284.381 0.568 40 0 CCABRN COCCc1nnc(NC(=O)c2nc[nH]n2)s1 ZINC000033580539 348147208 /nfs/dbraw/zinc/14/72/08/348147208.db2.gz MYKFCMRMURLPNG-UHFFFAOYSA-N 0 0 254.275 0.097 40 0 CCABRN C[NH+](C)C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000036406725 348166786 /nfs/dbraw/zinc/16/67/86/348166786.db2.gz VSFAUTHXTNQGIE-NSHDSACASA-N 0 0 266.297 0.928 40 0 CCABRN CS(=O)(=O)c1nsc(NC(=O)c2ccco2)n1 ZINC000036626338 348167659 /nfs/dbraw/zinc/16/76/59/348167659.db2.gz CUQMTAXFYYAZNH-UHFFFAOYSA-N 0 0 273.295 0.787 40 0 CCABRN CN1CCN(C(=O)COC(=O)c2ccc(F)cc2)CC1 ZINC000032124900 348131318 /nfs/dbraw/zinc/13/13/18/348131318.db2.gz VAGUJTUSQSUVRQ-UHFFFAOYSA-N 0 0 280.299 0.757 40 0 CCABRN CCN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000037487437 348189645 /nfs/dbraw/zinc/18/96/45/348189645.db2.gz IHKZRZOJHPJARO-OLZOCXBDSA-N 0 0 269.366 0.666 40 0 CCABRN CO[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@H]1[C@H](O)CO ZINC000044607988 348323409 /nfs/dbraw/zinc/32/34/09/348323409.db2.gz GWIJXRQWFMLKAN-IYKVGLELSA-N 0 0 274.313 0.155 40 0 CCABRN CCN(CC)C(=O)Cn1nc2c3ccccc3ncn2c1=O ZINC000057467168 348610507 /nfs/dbraw/zinc/61/05/07/348610507.db2.gz VUJWOBBKSSOZEY-UHFFFAOYSA-N 0 0 299.334 0.913 40 0 CCABRN CN(C)c1ncc(CN(C)[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000057605168 348612088 /nfs/dbraw/zinc/61/20/88/348612088.db2.gz VPCNQKDBRZCPHG-LLVKDONJSA-N 0 0 284.385 0.162 40 0 CCABRN CN(CC(=O)O[C@@H]1CC(=O)NC1=O)C(=O)OC(C)(C)C ZINC000064219712 348697635 /nfs/dbraw/zinc/69/76/35/348697635.db2.gz YWFJGXGEPSIKLC-SSDOTTSWSA-N 0 0 286.284 0.652 40 0 CCABRN O=C(c1ccc(=O)[nH]n1)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000067756135 348784190 /nfs/dbraw/zinc/78/41/90/348784190.db2.gz DWJDVSVDGIMVOA-SECBINFHSA-N 0 0 273.296 0.925 40 0 CCABRN COc1ccc([C@H]2N[C@@H](C(=O)[O-])C[C@H]3[NH+]=CN[C@@H]32)cc1 ZINC000070503687 348892212 /nfs/dbraw/zinc/89/22/12/348892212.db2.gz DDBKZVFOZINLEB-LPWJVIDDSA-N 0 0 275.308 0.552 40 0 CCABRN CC1(c2n[nH]cc2C(N)=O)CCN(c2ncccn2)CC1 ZINC000072388864 348922480 /nfs/dbraw/zinc/92/24/80/348922480.db2.gz IJJNCJQAHRLHII-UHFFFAOYSA-N 0 0 286.339 0.857 40 0 CCABRN O=C1[C@H]2CN(Cc3ccccc3)C[C@@H]1CS(=O)(=O)C2 ZINC000074942109 349015288 /nfs/dbraw/zinc/01/52/88/349015288.db2.gz OSROZVNMOPPSPF-BETUJISGSA-N 0 0 279.361 0.732 40 0 CCABRN CNC(=O)c1nc(N(C)C)c(Cl)c(N(C)C)n1 ZINC000255187505 352542069 /nfs/dbraw/zinc/54/20/69/352542069.db2.gz DZDYGYDPVGNOFH-UHFFFAOYSA-N 0 0 257.725 0.622 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1cn(C)cn1)C2 ZINC000108528554 186220631 /nfs/dbraw/zinc/22/06/31/186220631.db2.gz WKOXEOVZFSWEKC-IAQYHMDHSA-N 0 0 290.367 0.799 40 0 CCABRN Cc1nnc(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)s1 ZINC000178085443 302818268 /nfs/dbraw/zinc/81/82/68/302818268.db2.gz USLQJVSEZFRBNJ-VIFPVBQESA-N 0 0 290.370 0.545 40 0 CCABRN CCCCCNC(=O)C(=O)NCCCN1CCOCC1 ZINC000170369894 350844930 /nfs/dbraw/zinc/84/49/30/350844930.db2.gz WWHSSNDFAYOIBR-UHFFFAOYSA-N 0 0 285.388 0.131 40 0 CCABRN CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 ZINC000123791800 187109079 /nfs/dbraw/zinc/10/90/79/187109079.db2.gz XEHHPJMUGYTNOY-VIFPVBQESA-N 0 0 286.353 0.416 40 0 CCABRN CCOC(=O)C(F)(F)[S@](=O)c1nccn1C ZINC000217575444 351949016 /nfs/dbraw/zinc/94/90/16/351949016.db2.gz ZLRHLOMVJMRYCO-MRXNPFEDSA-N 0 0 252.242 0.684 40 0 CCABRN OCCN1CCO[C@H](COc2cccc(F)c2)C1 ZINC000217486845 351948393 /nfs/dbraw/zinc/94/83/93/351948393.db2.gz KKBKYHRFOQEGSA-ZDUSSCGKSA-N 0 0 255.289 0.898 40 0 CCABRN C[C@@]1(N(CCO)C(=O)c2ccccc2)CCS(=O)(=O)C1 ZINC000217343438 351946622 /nfs/dbraw/zinc/94/66/22/351946622.db2.gz YKJBUAWZAGFXHA-CQSZACIVSA-N 0 0 297.376 0.698 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000217992086 351952330 /nfs/dbraw/zinc/95/23/30/351952330.db2.gz MENMMGLXEVONCU-ONGXEEELSA-N 0 0 255.295 0.323 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)COC ZINC000218029149 351953521 /nfs/dbraw/zinc/95/35/21/351953521.db2.gz WTTSKPVGLLSZHS-AVGNSLFASA-N 0 0 269.366 0.931 40 0 CCABRN O=C([O-])[C@@H](CO)[NH2+]Cc1cnc(-c2ccccc2)nc1 ZINC000218766109 351961990 /nfs/dbraw/zinc/96/19/90/351961990.db2.gz HCIITKQYEFOYSA-GFCCVEGCSA-N 0 0 273.292 0.679 40 0 CCABRN CC(C)(C)OC(=O)CCOCCN1C(=O)C=CC1=O ZINC000219026664 351964145 /nfs/dbraw/zinc/96/41/45/351964145.db2.gz YFNQRZMVQPRONS-UHFFFAOYSA-N 0 0 269.297 0.660 40 0 CCABRN COCCNS(=O)(=O)c1ccc(C)c(C(=O)OC)c1 ZINC000225724319 352012275 /nfs/dbraw/zinc/01/22/75/352012275.db2.gz FUZSLSUNTGVMCT-UHFFFAOYSA-N 0 0 287.337 0.706 40 0 CCABRN COc1ccccc1C[C@@H](C(=O)[O-])[NH+]1CCN(C)CC1 ZINC000225146886 352000360 /nfs/dbraw/zinc/00/03/60/352000360.db2.gz OUVIFEPGJZAOKK-ZDUSSCGKSA-N 0 0 278.352 0.938 40 0 CCABRN CCC[C@H](C)NC(=O)CN(C)S(=O)(=O)N(C)C ZINC000225963298 352018767 /nfs/dbraw/zinc/01/87/67/352018767.db2.gz KSSCOFDFBJPXQT-VIFPVBQESA-N 0 0 265.379 0.029 40 0 CCABRN COCC[C@H]1CCOC2(CN(C(=O)COC)C2)C1 ZINC000247836971 352425915 /nfs/dbraw/zinc/42/59/15/352425915.db2.gz JMBWBFNDAOBQPJ-NSHDSACASA-N 0 0 257.330 0.677 40 0 CCABRN CN(C)S(=O)(=O)N(C)[C@H]1CCCN(c2ccccn2)C1 ZINC000257269418 352551709 /nfs/dbraw/zinc/55/17/09/352551709.db2.gz MPWIQNFPGWSCFH-LBPRGKRZSA-N 0 0 298.412 0.789 40 0 CCABRN CNc1nccnc1[C@@H]1CN(c2ccncn2)CCO1 ZINC000257316359 352552884 /nfs/dbraw/zinc/55/28/84/352552884.db2.gz VFFIATQQLMLMSH-JTQLQIEISA-N 0 0 272.312 0.886 40 0 CCABRN COCc1n[nH]c([C@H]2CCCCN2CCn2cncn2)n1 ZINC000329830601 354262525 /nfs/dbraw/zinc/26/25/25/354262525.db2.gz JVAXCFZODWVGAW-LLVKDONJSA-N 0 0 291.359 0.770 40 0 CCABRN CCCCN(Cc1cn(C)nn1)[C@H]1CCS(=O)(=O)C1 ZINC000330365103 354327687 /nfs/dbraw/zinc/32/76/87/354327687.db2.gz FSISVIQLZKBZMQ-LBPRGKRZSA-N 0 0 286.401 0.604 40 0 CCABRN CC[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1O ZINC000330510603 354386813 /nfs/dbraw/zinc/38/68/13/354386813.db2.gz QKXVCPMPTAYLSU-KBPBESRZSA-N 0 0 284.400 0.718 40 0 CCABRN CNC(=O)N1CCC2(CC1)c1ncc(C)n1CCN2C ZINC000096144969 283342632 /nfs/dbraw/zinc/34/26/32/283342632.db2.gz GUWNEXMNBVOENK-UHFFFAOYSA-N 0 0 277.372 0.767 40 0 CCABRN CSCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 ZINC000575405331 359043827 /nfs/dbraw/zinc/04/38/27/359043827.db2.gz HITHZRQKFLPDJT-NSHDSACASA-N 0 0 294.380 0.408 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(C(=O)C1=CCCC1)C2 ZINC000585094801 359246060 /nfs/dbraw/zinc/24/60/60/359246060.db2.gz NKZVBNKYTPDHJG-LLVKDONJSA-N 0 0 261.325 0.776 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(C(=O)COC1CCCC1)C2 ZINC000585094833 359246511 /nfs/dbraw/zinc/24/65/11/359246511.db2.gz OSVQZYMONDGRDC-LLVKDONJSA-N 0 0 293.367 0.625 40 0 CCABRN CN1C[C@]2(CC1=O)COCCN(c1cnccn1)C2 ZINC000585104503 359248958 /nfs/dbraw/zinc/24/89/58/359248958.db2.gz OMTJOIHZFQSAJA-ZDUSSCGKSA-N 0 0 262.313 0.162 40 0 CCABRN CO[C@@H]1CCN(C(=O)c2nc3c(o2)CCN(C)C3)C1 ZINC000585112492 359250627 /nfs/dbraw/zinc/25/06/27/359250627.db2.gz QBSYIXXSBFEFJG-SECBINFHSA-N 0 0 265.313 0.523 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(Cc2c[nH]cn2)C1 ZINC000585275267 359256899 /nfs/dbraw/zinc/25/68/99/359256899.db2.gz BNKGGFUYCPKKGF-CYBMUJFWSA-N 0 0 266.345 0.263 40 0 CCABRN CC(C)CN(Cc1ncccc1F)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291299 359263634 /nfs/dbraw/zinc/26/36/34/359263634.db2.gz OQFSXNCGQRYCHA-KFWWJZLASA-N 0 0 298.358 0.799 40 0 CCABRN CCOC(=O)N(CCO)[C@]1(C)CCS(=O)(=O)C1 ZINC000217369516 189709094 /nfs/dbraw/zinc/70/90/94/189709094.db2.gz FWPZKQJFDQAFMI-SNVBAGLBSA-N 0 0 265.331 0.014 40 0 CCABRN CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1ccccc1OC ZINC000257214754 190013162 /nfs/dbraw/zinc/01/31/62/190013162.db2.gz CNHUGWURQZZRJS-LBPRGKRZSA-N 0 0 291.351 0.197 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(c2cnccn2)C1 ZINC000257223015 190014969 /nfs/dbraw/zinc/01/49/69/190014969.db2.gz DVNIHSXWTKCTII-SECBINFHSA-N 0 0 293.352 0.597 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1O ZINC000257225633 190015122 /nfs/dbraw/zinc/01/51/22/190015122.db2.gz FHBYOVCIBXACLF-CHWSQXEVSA-N 0 0 262.309 0.316 40 0 CCABRN O=C(c1ncccn1)N1CCO[C@@H](CCc2ccncn2)C1 ZINC000257235777 190017381 /nfs/dbraw/zinc/01/73/81/190017381.db2.gz GZJUPRMMGCTOBM-ZDUSSCGKSA-N 0 0 299.334 0.740 40 0 CCABRN COc1ncc(CN2CCC3(CC2)OCCC[C@H]3O)cn1 ZINC000257238667 190017644 /nfs/dbraw/zinc/01/76/44/190017644.db2.gz HLZIZWBKUONBSP-CYBMUJFWSA-N 0 0 293.367 0.991 40 0 CCABRN CCN(CC)C(=O)CN1CCO[C@H](c2cccc(N)n2)C1 ZINC000257239642 190018119 /nfs/dbraw/zinc/01/81/19/190018119.db2.gz HQFGFUDSSOBTLQ-ZDUSSCGKSA-N 0 0 292.383 0.906 40 0 CCABRN O=C(c1cc[nH]n1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257269709 190024050 /nfs/dbraw/zinc/02/40/50/190024050.db2.gz MRBAHFPPXVLBIU-LBPRGKRZSA-N 0 0 287.323 0.674 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1C ZINC000257288558 190027009 /nfs/dbraw/zinc/02/70/09/190027009.db2.gz PURBGRPXGBCWIL-LBPRGKRZSA-N 0 0 279.315 0.328 40 0 CCABRN COc1ccccc1CN1CCN(C(C)=O)C[C@H]1C(N)=O ZINC000257284875 190027028 /nfs/dbraw/zinc/02/70/28/190027028.db2.gz PERRSLDEMYZSBD-ZDUSSCGKSA-N 0 0 291.351 0.213 40 0 CCABRN Cc1ncncc1C(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257312656 190031585 /nfs/dbraw/zinc/03/15/85/190031585.db2.gz UOZQJOVYXZRKBN-JSGCOSHPSA-N 0 0 277.324 0.541 40 0 CCABRN NC(=O)CN1CCC(N2CCc3ccccc3C2=O)CC1 ZINC000257297755 190029184 /nfs/dbraw/zinc/02/91/84/190029184.db2.gz RIRTYHYSWLBRPO-UHFFFAOYSA-N 0 0 287.363 0.635 40 0 CCABRN CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1ccccn1 ZINC000257299446 190029321 /nfs/dbraw/zinc/02/93/21/190029321.db2.gz RQCRTGBJKBQAPY-CYBMUJFWSA-N 0 0 290.367 0.362 40 0 CCABRN Cn1ccnc1CN1CCOC[C@H](Cc2cnccn2)C1 ZINC000257307245 190031024 /nfs/dbraw/zinc/03/10/24/190031024.db2.gz SXVNHLIBSWQJCS-CYBMUJFWSA-N 0 0 287.367 0.901 40 0 CCABRN Cc1noc([C@H]2CN(C3CCOCC3)CCO2)n1 ZINC000257312391 190031911 /nfs/dbraw/zinc/03/19/11/190031911.db2.gz UNSQUSSTXDKFON-LLVKDONJSA-N 0 0 253.302 0.930 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2nc(C)cc(C)n2)C1 ZINC000257343833 190037487 /nfs/dbraw/zinc/03/74/87/190037487.db2.gz ZUPSVNKOWDYRHI-LLVKDONJSA-N 0 0 285.369 0.816 40 0 CCABRN O=C(c1ccncn1)N1CCC[C@H](c2ccnc(=O)[nH]2)C1 ZINC000257332168 190035380 /nfs/dbraw/zinc/03/53/80/190035380.db2.gz XWBFZCZSTSRDNX-JTQLQIEISA-N 0 0 285.307 0.992 40 0 CCABRN Nc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000217413216 295361770 /nfs/dbraw/zinc/36/17/70/295361770.db2.gz PHFHCZHBULNOSV-NXEZZACHSA-N 0 0 283.378 0.129 40 0 CCABRN COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@H]3C2=O)c1 ZINC000000179528 169565801 /nfs/dbraw/zinc/56/58/01/169565801.db2.gz UKBDXPSZFQKEHF-MPZDIEGVSA-N 0 0 299.282 0.916 40 0 CCABRN COc1cc(N2CC[C@@H]3O[C@H](C(=O)N(C)C)C[C@@H]32)ncn1 ZINC000096186560 256816226 /nfs/dbraw/zinc/81/62/26/256816226.db2.gz RWNICRJODKMRFB-DCAQKATOSA-N 0 0 292.339 0.310 40 0 CCABRN CN1C(=S)N=NC1CN1C(=O)c2ccccc2C1=O ZINC000096347476 256890402 /nfs/dbraw/zinc/89/04/02/256890402.db2.gz KOSSUFBRPWDRPP-UHFFFAOYSA-N 0 0 274.305 0.900 40 0 CCABRN CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)O1 ZINC000001591789 388754473 /nfs/dbraw/zinc/75/44/73/388754473.db2.gz KEJGAYKWRDILTF-MBXMOIHESA-N 0 0 260.286 0.375 40 0 CCABRN CC(C)CN1CC(=O)N2CCC[C@@H](C)N2C(=O)C1 ZINC000001579211 388754544 /nfs/dbraw/zinc/75/45/44/388754544.db2.gz VUBLPJLURZRNKQ-LLVKDONJSA-N 0 0 253.346 0.713 40 0 CCABRN CCOC(=O)NC(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000005352004 388762654 /nfs/dbraw/zinc/76/26/54/388762654.db2.gz WTRQEGQKYFCKGS-DMAGGPPCSA-N 0 0 253.254 0.457 40 0 CCABRN Cc1ccc(CS(=O)(=O)N2CCN(C=O)CC2)cc1 ZINC000010284884 388767577 /nfs/dbraw/zinc/76/75/77/388767577.db2.gz MOBQOJLHNLWCSF-UHFFFAOYSA-N 0 0 282.365 0.599 40 0 CCABRN Cc1csc(SCC(=O)N2CCNC(=O)C2)n1 ZINC000011578096 388772695 /nfs/dbraw/zinc/77/26/95/388772695.db2.gz HBOIEEXNTHAQDT-UHFFFAOYSA-N 0 0 271.367 0.502 40 0 CCABRN Cn1c(=O)n(CC(=O)NC2CCCC2)c2cccnc21 ZINC000012117564 388778274 /nfs/dbraw/zinc/77/82/74/388778274.db2.gz MWQBUPMDNUBDTN-UHFFFAOYSA-N 0 0 274.324 0.794 40 0 CCABRN C[C@@H](Cn1nnc2ccccc21)NC(=O)c1ccn(C)n1 ZINC000012183146 388779952 /nfs/dbraw/zinc/77/99/52/388779952.db2.gz YKAPHYXJQOKXAQ-JTQLQIEISA-N 0 0 284.323 0.983 40 0 CCABRN COC(=O)[C@@H]1C2[C@H]3[C@H]4C([C@@H]5C4C3(C)[C@H]25)[C@@H]1C(=O)OC ZINC000045070301 388872956 /nfs/dbraw/zinc/87/29/56/388872956.db2.gz VTUWEGRJJIFTKA-WRVAUJLNSA-N 0 0 262.305 0.953 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@H](C[NH2+]CC(=O)[O-])C1 ZINC000079392290 388995474 /nfs/dbraw/zinc/99/54/74/388995474.db2.gz SPGLHPFYXOTHCF-SECBINFHSA-N 0 0 258.318 0.918 40 0 CCABRN COCCC(=O)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096182447 389048418 /nfs/dbraw/zinc/04/84/18/389048418.db2.gz YOKXIZOGDPSVMG-TXEJJXNPSA-N 0 0 276.340 0.408 40 0 CCABRN CNC(=O)c1cnc2n1CCN(C(=O)c1ccncc1)C2 ZINC000096198627 389050166 /nfs/dbraw/zinc/05/01/66/389050166.db2.gz OPVJBZNWFXDXNY-UHFFFAOYSA-N 0 0 285.307 0.294 40 0 CCABRN C[C@@H]1c2ncc(Cn3cncn3)n2CCN1[C@@H]1CCOC1 ZINC000096201286 389051731 /nfs/dbraw/zinc/05/17/31/389051731.db2.gz LOKCBFVXKHNIPH-VXGBXAGGSA-N 0 0 288.355 0.688 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccno1)CC2 ZINC000096201491 389051900 /nfs/dbraw/zinc/05/19/00/389051900.db2.gz JHATZJHYAXOLKS-VIFPVBQESA-N 0 0 279.296 0.184 40 0 CCABRN CN(C)C(=O)N1CC[C@]2(C1)C[C@@H](N1CCCC1=O)CCO2 ZINC000096207186 389052908 /nfs/dbraw/zinc/05/29/08/389052908.db2.gz JUKHBNAILXBDHD-SWLSCSKDSA-N 0 0 295.383 0.914 40 0 CCABRN CCC(=O)N1CC[C@@]2(C1)COCc1cnc(N(C)C)nc12 ZINC000096244026 389055138 /nfs/dbraw/zinc/05/51/38/389055138.db2.gz BVPOQHNQRVWPLT-OAHLLOKOSA-N 0 0 290.367 0.953 40 0 CCABRN O=C1CO[C@]2(CN1)COCCN(Cc1cccs1)C2 ZINC000096241177 389055638 /nfs/dbraw/zinc/05/56/38/389055638.db2.gz JCWZPKDSYCQWTK-ZDUSSCGKSA-N 0 0 282.365 0.466 40 0 CCABRN CC(C)CN1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1=O ZINC000096245267 389056089 /nfs/dbraw/zinc/05/60/89/389056089.db2.gz CXZLHUXMSUFHFQ-STQMWFEESA-N 0 0 276.384 0.966 40 0 CCABRN O=C(CC1CC1)N1C[C@@H]2C(=O)N(c3cncnc3)C[C@@H]2C1 ZINC000096245207 389056216 /nfs/dbraw/zinc/05/62/16/389056216.db2.gz RQTATLAADJXIPH-AAEUAGOBSA-N 0 0 286.335 0.698 40 0 CCABRN CC(=O)N1CCO[C@@H]2CCN(c3ncc(F)cn3)CC[C@H]21 ZINC000096249506 389056976 /nfs/dbraw/zinc/05/69/76/389056976.db2.gz ZXBSYEVHFZWXMQ-CHWSQXEVSA-N 0 0 294.330 0.832 40 0 CCABRN OCCOCc1nnn2c1CN(Cc1ccoc1)CCC2 ZINC000096256062 389058220 /nfs/dbraw/zinc/05/82/20/389058220.db2.gz HGPWVFTZIUDUTQ-UHFFFAOYSA-N 0 0 292.339 0.786 40 0 CCABRN CC(C)n1cc(S(=O)(=O)N2CCNCC2)cn1 ZINC000096525779 389064541 /nfs/dbraw/zinc/06/45/41/389064541.db2.gz BKKWNMPDLWULPD-UHFFFAOYSA-N 0 0 258.347 0.058 40 0 CCABRN Cc1ccc([C@@]2(CS(C)(=O)=O)OC[C@H](CO)O2)cc1 ZINC000096531681 389065541 /nfs/dbraw/zinc/06/55/41/389065541.db2.gz JAEMLZDAQXIHNF-STQMWFEESA-N 0 0 286.349 0.600 40 0 CCABRN O=C1O[C@H]2C[C@]1(O)C[C@@H]1OC3(CCCCC3)O[C@H]21 ZINC000095887531 389043026 /nfs/dbraw/zinc/04/30/26/389043026.db2.gz ISPULBJNBWNBEL-GUDRVLHUSA-N 0 0 254.282 0.881 40 0 CCABRN CCOCC(=O)N1CCC2(CCCNC2=O)CC1 ZINC000108534427 389098035 /nfs/dbraw/zinc/09/80/35/389098035.db2.gz OBNBRHZGQMLGHF-UHFFFAOYSA-N 0 0 254.330 0.542 40 0 CCABRN CCNc1cc(-c2cccnc2)nc(NCCCO)n1 ZINC000329062944 389149804 /nfs/dbraw/zinc/14/98/04/389149804.db2.gz XBAGANMAGZTZGQ-UHFFFAOYSA-N 0 0 273.340 0.609 40 0 CCABRN COC[C@H]1CCS(=O)(=O)C12CN(Cc1ccccn1)C2 ZINC000247814073 389243198 /nfs/dbraw/zinc/24/31/98/389243198.db2.gz ABLIEAGYTVDVMZ-GFCCVEGCSA-N 0 0 296.392 0.717 40 0 CCABRN CC(=O)N(C)C[C@]1(O)CCCN(c2ncccn2)C1 ZINC000257236560 389269394 /nfs/dbraw/zinc/26/93/94/389269394.db2.gz HCSMPHAXJVHIJZ-CYBMUJFWSA-N 0 0 264.329 0.286 40 0 CCABRN C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCN1CCOCC1 ZINC000170367664 533609512 /nfs/dbraw/zinc/60/95/12/533609512.db2.gz PNYYCUMPWNVFKM-CHWSQXEVSA-N 0 0 297.399 0.130 40 0 CCABRN O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2CC(O)C1 ZINC000045070891 296533667 /nfs/dbraw/zinc/53/36/67/296533667.db2.gz NMAXXBPLFWFCTA-FUNVUKJBSA-N 0 0 285.303 0.607 40 0 CCABRN CC1=CCc2nsnc2[C@H]1NC(=O)c1nnc[nH]1 ZINC000006395659 397371649 /nfs/dbraw/zinc/37/16/49/397371649.db2.gz CXNPFTUQLCEGNQ-ZETCQYMHSA-N 0 0 262.298 0.630 40 0 CCABRN CCOC(=O)[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC ZINC000218023298 285958475 /nfs/dbraw/zinc/95/84/75/285958475.db2.gz WHKGZJFZYKLEBO-DYEKYZERSA-N 0 0 297.376 0.848 40 0 CCABRN CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)C(C)C)C2 ZINC000306139259 286180759 /nfs/dbraw/zinc/18/07/59/286180759.db2.gz STMDLMFTDOUSKR-LLVKDONJSA-N 0 0 289.397 0.695 40 0 CCABRN CCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 ZINC000257216823 286668651 /nfs/dbraw/zinc/66/86/51/286668651.db2.gz CWFVAVMUTHTAER-NXEZZACHSA-N 0 0 298.355 0.112 40 0 CCABRN CC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004899421 170037967 /nfs/dbraw/zinc/03/79/67/170037967.db2.gz JTULGEQUTVYWDK-QWRGUYRKSA-N 0 0 250.298 0.536 40 0 CCABRN O=C(OC[C@@H]1CO1)[C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1CO1 ZINC000004975789 170047813 /nfs/dbraw/zinc/04/78/13/170047813.db2.gz XFUOBHWPTSIEOV-BJDJZHNGSA-N 0 0 284.308 0.677 40 0 CCABRN CCn1c(CCNC(=O)[C@@H]2CCCO2)nnc1SC ZINC000005001778 170052895 /nfs/dbraw/zinc/05/28/95/170052895.db2.gz NCIKJWKLHYBREH-VIFPVBQESA-N 0 0 284.385 0.858 40 0 CCABRN C[C@H]1CCC[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O ZINC000005082352 170064822 /nfs/dbraw/zinc/06/48/22/170064822.db2.gz QBQZXZIYUPVIFD-HJUHTLPRSA-N 0 0 269.341 0.587 40 0 CCABRN CC(C)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000005250949 170079616 /nfs/dbraw/zinc/07/96/16/170079616.db2.gz QNPLFQUSPZXIBV-UHFFFAOYSA-N 0 0 250.254 0.878 40 0 CCABRN CCc1nn(CC(=O)N(C)CCO)c(=O)c2ccccc21 ZINC000005470459 170102286 /nfs/dbraw/zinc/10/22/86/170102286.db2.gz NSEHMYFGDMGCLY-UHFFFAOYSA-N 0 0 289.335 0.410 40 0 CCABRN COCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 ZINC000006176024 170180617 /nfs/dbraw/zinc/18/06/17/170180617.db2.gz FEHNGDJYBSBWOK-SNVBAGLBSA-N 0 0 286.353 0.116 40 0 CCABRN CCNC(=O)c1cc(S(=O)(=O)NCCOC)cs1 ZINC000006681650 170225799 /nfs/dbraw/zinc/22/57/99/170225799.db2.gz ACEJUGYLGVWGMJ-UHFFFAOYSA-N 0 0 292.382 0.423 40 0 CCABRN CCNC(=O)c1cc(S(=O)(=O)NC)c(C)s1 ZINC000006680084 170225808 /nfs/dbraw/zinc/22/58/08/170225808.db2.gz JXNPQLZODPYTQW-UHFFFAOYSA-N 0 0 262.356 0.714 40 0 CCABRN CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 ZINC000007689599 170297721 /nfs/dbraw/zinc/29/77/21/170297721.db2.gz JCTCPMHGWVLGKG-SNVBAGLBSA-N 0 0 270.354 0.798 40 0 CCABRN C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Cl)cc1F ZINC000009993321 170392850 /nfs/dbraw/zinc/39/28/50/170392850.db2.gz WUUNCPDRPADPCB-ZCFIWIBFSA-N 0 0 274.679 0.915 40 0 CCABRN CCc1nc2n(n1)[C@@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2 ZINC000017023169 170722324 /nfs/dbraw/zinc/72/23/24/170722324.db2.gz JWHOVMXFTRWHSI-DTWKUNHWSA-N 0 0 293.327 0.019 40 0 CCABRN COCCNC(=O)C(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000022540470 171390888 /nfs/dbraw/zinc/39/08/88/171390888.db2.gz LHLQBQUNSHBKIB-VIFPVBQESA-N 0 0 268.288 0.766 40 0 CCABRN CN1CC[NH+]([C@@H](CC(=O)Nc2cccnc2)C(=O)[O-])CC1 ZINC000022593034 171393296 /nfs/dbraw/zinc/39/32/96/171393296.db2.gz DTVOBTRFVFTMMJ-LBPRGKRZSA-N 0 0 292.339 0.111 40 0 CCABRN COC(=O)CN(C(=O)C(C)(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000032641245 171741315 /nfs/dbraw/zinc/74/13/15/171741315.db2.gz ZJXUJVDTSLINAN-SECBINFHSA-N 0 0 291.369 0.221 40 0 CCABRN CCCc1cc(=O)n(CC(=O)NCc2ccccn2)cn1 ZINC000038509586 174143697 /nfs/dbraw/zinc/14/36/97/174143697.db2.gz TXVHWZGXBLFQJO-UHFFFAOYSA-N 0 0 286.335 0.907 40 0 CCABRN CCOc1ccc(S(=O)(=O)N(CC)CC(N)=O)cc1 ZINC000039986081 174181769 /nfs/dbraw/zinc/18/17/69/174181769.db2.gz BGIVREODJSRFSF-UHFFFAOYSA-N 0 0 286.353 0.581 40 0 CCABRN CC(C)[C@H](C)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000044343004 175164772 /nfs/dbraw/zinc/16/47/72/175164772.db2.gz XTBGQEYGRGNOSW-WDEREUQCSA-N 0 0 276.402 0.819 40 0 CCABRN COC(=O)c1cccc(N2C[C@H](C(=O)OC)CC2=O)c1 ZINC000045953144 175388779 /nfs/dbraw/zinc/38/87/79/175388779.db2.gz YOUBDRMMJAGJHF-SNVBAGLBSA-N 0 0 277.276 0.999 40 0 CCABRN NC(=O)c1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1Cl ZINC000045953320 175388865 /nfs/dbraw/zinc/38/88/65/175388865.db2.gz NSQBGAODGQELRK-LURJTMIESA-N 0 0 281.699 0.277 40 0 CCABRN O=Cc1ccc(OCC(=O)N2CCC(O)CC2)cc1 ZINC000072226304 176343153 /nfs/dbraw/zinc/34/31/53/176343153.db2.gz ROCQTRGLLFJYHM-UHFFFAOYSA-N 0 0 263.293 0.861 40 0 CCABRN C[C@@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]c1 ZINC000072324181 176369531 /nfs/dbraw/zinc/36/95/31/176369531.db2.gz LSJHLTXMPVIJKR-JTQLQIEISA-N 0 0 297.318 0.938 40 0 CCABRN CC(C)CC(=O)N1CC(c2cc(=O)[nH]c(N)n2)C1 ZINC000072361285 176377685 /nfs/dbraw/zinc/37/76/85/176377685.db2.gz VHVKQRCORUQCQD-UHFFFAOYSA-N 0 0 250.302 0.324 40 0 CCABRN CCc1noc(C)c1C(=O)N1CCO[C@](C)(C(=O)NC)C1 ZINC000072378260 176385450 /nfs/dbraw/zinc/38/54/50/176385450.db2.gz WSGPGEXHPGNGTF-AWEZNQCLSA-N 0 0 295.339 0.523 40 0 CCABRN Cc1ccccc1S(=O)(=O)N1CCO[C@](C)(C(N)=O)C1 ZINC000072379581 176386509 /nfs/dbraw/zinc/38/65/09/176386509.db2.gz CYIQKGQTHAWRES-ZDUSSCGKSA-N 0 0 298.364 0.260 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)CCc2ccccc2)CCO1 ZINC000072379483 176386606 /nfs/dbraw/zinc/38/66/06/176386606.db2.gz OJFIHNFJGZZXPX-INIZCTEOSA-N 0 0 290.363 0.983 40 0 CCABRN COc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1 ZINC000072379450 176386624 /nfs/dbraw/zinc/38/66/24/176386624.db2.gz QMGAKSCWBDELEN-CQSZACIVSA-N 0 0 278.308 0.412 40 0 CCABRN NC(=O)CN1CCC[C@@H]1c1cncc(Nc2ncccn2)n1 ZINC000072383071 176388234 /nfs/dbraw/zinc/38/82/34/176388234.db2.gz LIIYJDKTHANGFY-LLVKDONJSA-N 0 0 299.338 0.632 40 0 CCABRN COCCC(=O)N1CCC[C@@H]1Cc1nccn1C ZINC000072383354 176388578 /nfs/dbraw/zinc/38/85/78/176388578.db2.gz JVQGMXDHMNNLSR-LLVKDONJSA-N 0 0 251.330 0.990 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2ccnc(C)n2)C1 ZINC000072383277 176388998 /nfs/dbraw/zinc/38/89/98/176388998.db2.gz RKHVKVVIYGOMAR-LLVKDONJSA-N 0 0 271.342 0.508 40 0 CCABRN CC(=O)NCC(=O)N1CCCC[C@H]1c1n[nH]cc1C ZINC000072385762 176390381 /nfs/dbraw/zinc/39/03/81/176390381.db2.gz KWEUPZUNHCSCRY-NSHDSACASA-N 0 0 264.329 0.908 40 0 CCABRN Cn1ccc(C(=O)N2CCO[C@H](c3ccccn3)C2)cc1=O ZINC000072386105 176391222 /nfs/dbraw/zinc/39/12/22/176391222.db2.gz RDGHWSHYBPGEAK-AWEZNQCLSA-N 0 0 299.330 0.994 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000072386284 176391431 /nfs/dbraw/zinc/39/14/31/176391431.db2.gz MPOAHRDSZNNMQW-SECBINFHSA-N 0 0 281.341 0.619 40 0 CCABRN CC(=O)N1CCC[C@H]1c1nccnc1NCCO ZINC000072386580 176392250 /nfs/dbraw/zinc/39/22/50/176392250.db2.gz ZNAPVKCKDCAOEY-JTQLQIEISA-N 0 0 250.302 0.564 40 0 CCABRN CC(C)NC(=O)OC[C@@](C)(COC(N)=O)C[C@H](C)O ZINC000077293450 177250008 /nfs/dbraw/zinc/25/00/08/177250008.db2.gz NDWLQBKONOLZFQ-JOYOIKCWSA-N 0 0 276.333 0.994 40 0 in-vitro CCABRN COCCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2 ZINC000078403774 177338089 /nfs/dbraw/zinc/33/80/89/177338089.db2.gz SQAHOECERKFNJU-VIFPVBQESA-N 0 0 270.354 0.968 40 0 CCABRN COC(=O)CNC(=O)CN1Cc2cc(C)c(C)cc2C1 ZINC000409196401 261147362 /nfs/dbraw/zinc/14/73/62/261147362.db2.gz UOPWOLQLTHIRQI-UHFFFAOYSA-N 0 0 276.336 0.908 40 0 CCABRN CS(=O)(=O)c1cnc(N)nc1-c1ccc(N)cc1 ZINC000096533048 265372022 /nfs/dbraw/zinc/37/20/22/265372022.db2.gz COOPUMKGOOKABW-UHFFFAOYSA-N 0 0 264.310 0.712 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)COC ZINC000218029071 276392735 /nfs/dbraw/zinc/39/27/35/276392735.db2.gz WTTSKPVGLLSZHS-XQQFMLRXSA-N 0 0 269.366 0.931 40 0 CCABRN CNc1ncccc1CN1C[C@@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257329023 277046410 /nfs/dbraw/zinc/04/64/10/277046410.db2.gz XIBPLWLNNTVETL-RYUDHWBXSA-N 0 0 276.340 0.165 40 0 CCABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)O[C@H](C)[C@H]1OC(C)=O ZINC000001866139 277093689 /nfs/dbraw/zinc/09/36/89/277093689.db2.gz QKPIXQGRPBEVLX-IJJXPJNWSA-N 0 0 274.269 0.548 40 0 CCABRN CO[C@H]1OCC[C@@H](n2c(C)cc3c2ncnc3N)[C@H]1O ZINC000005487755 277767620 /nfs/dbraw/zinc/76/76/20/277767620.db2.gz QQNOXGJKYUANJP-BREBYQMCSA-N 0 0 278.312 0.617 40 0 CCABRN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1CC(=O)[C@@H]2CC1=O ZINC000002314493 280329186 /nfs/dbraw/zinc/32/91/86/280329186.db2.gz FYBYTIAYCLNTRP-TXFQPVFDSA-N 0 0 283.283 0.970 40 0 CCABRN CN(C)C(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000088346547 288955610 /nfs/dbraw/zinc/95/56/10/288955610.db2.gz KUIVJWVDXQVURY-UHFFFAOYSA-N 0 0 270.354 0.536 40 0 CCABRN CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1 ZINC000096055829 288981811 /nfs/dbraw/zinc/98/18/11/288981811.db2.gz SHSUWRRUMINJGB-MNOVXSKESA-N 0 0 287.385 0.309 40 0 CCABRN CN(C)S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000101344082 289259491 /nfs/dbraw/zinc/25/94/91/289259491.db2.gz OLLZKQDUKMRDKS-WDEREUQCSA-N 0 0 297.380 0.074 40 0 CCABRN CN1CC[C@]2(CCCN(S(=O)(=O)C3CC3)CC2)C1=O ZINC000108533059 290246259 /nfs/dbraw/zinc/24/62/59/290246259.db2.gz RRJSKDSPWIIIIR-ZDUSSCGKSA-N 0 0 286.397 0.813 40 0 CCABRN CN1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H](C1)C2=O ZINC000095093750 290285397 /nfs/dbraw/zinc/28/53/97/290285397.db2.gz RQBQCYOFKPNCMM-AOOOYVTPSA-N 0 0 254.330 0.984 40 0 CCABRN O=C(Cn1cccn1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257267258 295562202 /nfs/dbraw/zinc/56/22/02/295562202.db2.gz MGORJEZGVCOSRF-AAEUAGOBSA-N 0 0 265.313 0.026 40 0 CCABRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CCOCC1 ZINC000035880505 304706820 /nfs/dbraw/zinc/70/68/20/304706820.db2.gz CDHBARZVCPOXLR-MPZDIEGVSA-N 0 0 276.336 0.126 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCCN1S(=O)(=O)N(C)C ZINC000257234331 301033907 /nfs/dbraw/zinc/03/39/07/301033907.db2.gz GTAGPOJSGXLVNA-VIFPVBQESA-N 0 0 258.347 0.661 40 0 CCABRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218248930 301777295 /nfs/dbraw/zinc/77/72/95/301777295.db2.gz OJHIAMYBXQIIKY-MDZLAQPJSA-N 0 0 283.349 0.535 40 0 CCABRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218477488 301777328 /nfs/dbraw/zinc/77/73/28/301777328.db2.gz ABIDVKMXYZHMTB-JFGNBEQYSA-N 0 0 269.322 0.288 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1cn(C)nc1C ZINC000257294657 302329357 /nfs/dbraw/zinc/32/93/57/302329357.db2.gz QVCMVCUOARDDMI-LBPRGKRZSA-N 0 0 289.339 0.974 40 0 CCABRN Cn1nnc2c1CCN(C(=O)OC(C)(C)C)[C@H]2CO ZINC000306132397 303105365 /nfs/dbraw/zinc/10/53/65/303105365.db2.gz LHLFQVGACGAZNZ-VIFPVBQESA-N 0 0 268.317 0.642 40 0 CCABRN COCCNC(=O)c1cc(S(N)(=O)=O)ccc1C ZINC000040412440 327034795 /nfs/dbraw/zinc/03/47/95/327034795.db2.gz GHBOHSJHLFVVBB-UHFFFAOYSA-N 0 0 272.326 0.019 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2cccc(Cl)c2)C(=O)C(=O)N1 ZINC000225794616 333182554 /nfs/dbraw/zinc/18/25/54/333182554.db2.gz ANVPGWJQXRRFSR-JTQLQIEISA-N 0 0 296.710 0.735 40 0 CCABRN O=C(CN1[C@@H]2CC[C@H]1CNC(=O)C2)NCc1ccco1 ZINC000247957356 334292506 /nfs/dbraw/zinc/29/25/06/334292506.db2.gz OBMBTZUUBWAZEK-MNOVXSKESA-N 0 0 277.324 0.249 40 0 CCABRN CC(C)N1CCN(Cc2ccncc2)C[C@H]1C(N)=O ZINC000248024502 334293439 /nfs/dbraw/zinc/29/34/39/334293439.db2.gz VWQHRTKWTVGHPN-ZDUSSCGKSA-N 0 0 262.357 0.462 40 0 CCABRN O=C1[C@H]2C(O)[C@H]3C(=O)[C@@H]4[C@@H]5C=C[C@@H]6C5C5[C@@H]4[C@@H]3[C@@H]2[C@H]5[C@H]16 ZINC000104291404 534846915 /nfs/dbraw/zinc/84/69/15/534846915.db2.gz BUXVXPFIGQLURW-TXWUGIMJSA-N 0 0 268.312 0.531 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)NCCCO)cc1 ZINC000408707137 528437539 /nfs/dbraw/zinc/43/75/39/528437539.db2.gz KJKYZHUMODQOQI-UHFFFAOYSA-N 0 0 280.324 0.200 40 0 CCABRN CC(C)n1ncc(N)c1C(=O)NC[C@@H]1CCCO1 ZINC000685936148 570388475 /nfs/dbraw/zinc/38/84/75/570388475.db2.gz HLYXVBNEQVHKJE-VIFPVBQESA-N 0 0 252.318 0.955 40 0 CCABRN O=C(NCCCCCO)C(=O)NCc1ccccc1 ZINC000170345455 230395118 /nfs/dbraw/zinc/39/51/18/230395118.db2.gz MOKANIAHYNHAII-UHFFFAOYSA-N 0 0 264.325 0.582 40 0 CCABRN COc1ccccc1CNC(=O)C(=O)NCCCCCO ZINC000170389857 230395161 /nfs/dbraw/zinc/39/51/61/230395161.db2.gz DVFLMSDMFBUFLN-UHFFFAOYSA-N 0 0 294.351 0.590 40 0 CCABRN CCOc1cc([C@@H](N)c2nc(N)n[nH]2)ccc1OC ZINC000095534483 185007577 /nfs/dbraw/zinc/00/75/77/185007577.db2.gz BBVIAECODSFRNZ-SNVBAGLBSA-N 0 0 263.301 0.842 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)N3CCCC3)C[C@@H]2O1 ZINC000096043226 290618384 /nfs/dbraw/zinc/61/83/84/290618384.db2.gz AFFUDZNTHJHCPV-TUAOUCFPSA-N 0 0 281.356 0.428 40 0 CCABRN CCS(=O)(=O)N1Cc2cnn(C)c2[C@@H](COC)C1 ZINC000096060047 185080107 /nfs/dbraw/zinc/08/01/07/185080107.db2.gz CEWMBYUTGVVURG-SNVBAGLBSA-N 0 0 273.358 0.315 40 0 CCABRN CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cnn(C)c21 ZINC000096060102 185080157 /nfs/dbraw/zinc/08/01/57/185080157.db2.gz CYOQITRXLOHKPQ-NSHDSACASA-N 0 0 299.396 0.848 40 0 CCABRN COC[C@H]1CN(C(=O)c2ccco2)Cc2nnn(C)c21 ZINC000096060618 185080266 /nfs/dbraw/zinc/08/02/66/185080266.db2.gz UBMYSSQOQWGJGO-SECBINFHSA-N 0 0 276.296 0.794 40 0 CCABRN COC[C@H]1CN(Cc2cnn(C)c2)Cc2nnn(C)c21 ZINC000096060601 185081535 /nfs/dbraw/zinc/08/15/35/185081535.db2.gz FYUNQRLYCDYPMD-LLVKDONJSA-N 0 0 276.344 0.294 40 0 CCABRN CN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccnnc1 ZINC000096064663 185083707 /nfs/dbraw/zinc/08/37/07/185083707.db2.gz DAHALCJHKOPGIJ-GHMZBOCLSA-N 0 0 260.297 0.312 40 0 CCABRN COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2c2ccccn2)O1 ZINC000096063805 185084423 /nfs/dbraw/zinc/08/44/23/185084423.db2.gz BIMPGBMPJUQLJZ-RWMBFGLXSA-N 0 0 291.351 0.580 40 0 CCABRN O=C(c1ccsc1)N1C[C@@H]2CCN(CCO)C(=O)[C@@H]2C1 ZINC000096081982 185091864 /nfs/dbraw/zinc/09/18/64/185091864.db2.gz XOLMZNWFQQCAKZ-CMPLNLGQSA-N 0 0 294.376 0.661 40 0 CCABRN CN1C(=O)CO[C@@H]2CN(C(=O)CCc3ccccc3)C[C@H]21 ZINC000096100347 185097724 /nfs/dbraw/zinc/09/77/24/185097724.db2.gz LZVNFJMHSPTIGW-ZIAGYGMSSA-N 0 0 288.347 0.687 40 0 CCABRN CCNC(=O)NC[C@H]1COCc2nc3cccnc3n21 ZINC000096112555 185101543 /nfs/dbraw/zinc/10/15/43/185101543.db2.gz XHTLIXJONTULEU-VIFPVBQESA-N 0 0 275.312 0.822 40 0 biogenic,in-vitro CCABRN O=C(C1[C@@H]2CCCC[C@H]12)N(CCO)CCN1CCOCC1 ZINC000095441405 349611719 /nfs/dbraw/zinc/61/17/19/349611719.db2.gz PQFXTEKRBJGRHS-YIONKMFJSA-N 0 0 296.411 0.576 40 0 CCABRN Cc1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2 ZINC000096058600 349616969 /nfs/dbraw/zinc/61/69/69/349616969.db2.gz GKZBGXQQTPIVSL-UHFFFAOYSA-N 0 0 267.354 0.678 40 0 CCABRN COc1ccc(-n2ncc3c2ncn(N)c3=N)c(C)c1 ZINC000103707203 349703698 /nfs/dbraw/zinc/70/36/98/349703698.db2.gz RRCMKWNJAZOSLZ-UHFFFAOYSA-N 0 0 270.296 0.732 40 0 CCABRN CCNc1ncc2nc(CC(=O)OC)c(=O)n(CC)c2n1 ZINC000104058119 349706395 /nfs/dbraw/zinc/70/63/95/349706395.db2.gz SBZAIFANVSTPGJ-UHFFFAOYSA-N 0 0 291.311 0.354 40 0 CCABRN NC(=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000000141481 347939657 /nfs/dbraw/zinc/93/96/57/347939657.db2.gz SYFWANXFNDXPCG-UHFFFAOYSA-N 0 0 290.371 0.951 40 0 CCABRN O=C(CCN1C(=O)CCC1=O)NCCc1ccccc1 ZINC000001564529 347956394 /nfs/dbraw/zinc/95/63/94/347956394.db2.gz AAAPTOUCGGQELT-UHFFFAOYSA-N 0 0 274.320 0.884 40 0 CCABRN O=C(CN1CCCC1=O)CS(=O)(=O)c1ccccc1 ZINC000001631819 347958543 /nfs/dbraw/zinc/95/85/43/347958543.db2.gz DJIUNCBXGRIUEX-UHFFFAOYSA-N 0 0 281.333 0.652 40 0 CCABRN CCOC(=O)C(O)=C(C(=O)OCC)[C@H](C)C(=O)OCC ZINC000001733681 347961582 /nfs/dbraw/zinc/96/15/82/347961582.db2.gz RYNYXETZYVJRKY-IUCAKERBSA-N 0 0 288.296 0.497 40 0 CCABRN O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000002115314 347964950 /nfs/dbraw/zinc/96/49/50/347964950.db2.gz IWIANZLCJVYEFX-NEPJUHHUSA-N 0 0 262.309 0.551 40 0 endogenous,in-man CCABRN COC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O ZINC000003010432 347975533 /nfs/dbraw/zinc/97/55/33/347975533.db2.gz VKFDJBFIVUKVCL-ZWNOBZJWSA-N 0 0 292.335 0.412 40 0 CCABRN CCN(CC)C(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003846644 347986497 /nfs/dbraw/zinc/98/64/97/347986497.db2.gz PEOCMDLHPGMSEZ-JTQLQIEISA-N 0 0 295.383 0.754 40 0 CCABRN CCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O ZINC000004403307 347994329 /nfs/dbraw/zinc/99/43/29/347994329.db2.gz MKFOCLXLRFQETN-HXFLIBJXSA-N 0 0 270.416 0.282 40 0 CCABRN CSc1nc2c(ncn2[C@H]2C=C[C@H](O)CO2)c(N)n1 ZINC000004775799 348000243 /nfs/dbraw/zinc/00/02/43/348000243.db2.gz CFOVCFKYMLEJOM-NKWVEPMBSA-N 0 0 279.325 0.576 40 0 CCABRN CNC(=O)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 ZINC000005525915 348001770 /nfs/dbraw/zinc/00/17/70/348001770.db2.gz JNWRKVPMVWXNJP-NWDGAFQWSA-N 0 0 278.308 0.504 40 0 CCABRN CN1CCN(C(=O)COC(=O)c2ccccn2)CC1 ZINC000008091756 348010233 /nfs/dbraw/zinc/01/02/33/348010233.db2.gz SMLYVIUUHFKZRI-UHFFFAOYSA-N 0 0 263.297 0.012 40 0 CCABRN COC(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1 ZINC000003121325 347978027 /nfs/dbraw/zinc/97/80/27/347978027.db2.gz HKJXDUOEQPCXRO-UHFFFAOYSA-N 0 0 288.325 0.526 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 ZINC000019495911 348063911 /nfs/dbraw/zinc/06/39/11/348063911.db2.gz AUVJBZKAHXGSMJ-KOLCDFICSA-N 0 0 276.340 0.642 40 0 CCABRN CN(C)C(=O)CN1CCC(O)(c2cccnc2)CC1 ZINC000019581220 348065923 /nfs/dbraw/zinc/06/59/23/348065923.db2.gz AHOULGBJWINUJG-UHFFFAOYSA-N 0 0 263.341 0.453 40 0 CCABRN CCn1nccc1C(=O)N1CCC(CC(=O)NC)CC1 ZINC000019745329 348068442 /nfs/dbraw/zinc/06/84/42/348068442.db2.gz CWYQBRVXJWSXOE-UHFFFAOYSA-N 0 0 278.356 0.891 40 0 CCABRN CC(=O)N1CC(C(=O)N[C@@H](c2nccn2C)C2CC2)C1 ZINC000019747505 348069409 /nfs/dbraw/zinc/06/94/09/348069409.db2.gz WQWQJVBFXNHHCN-GFCCVEGCSA-N 0 0 276.340 0.466 40 0 CCABRN CCSC(SCC)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O ZINC000014686084 348036819 /nfs/dbraw/zinc/03/68/19/348036819.db2.gz MKFOCLXLRFQETN-XGEHTFHBSA-N 0 0 270.416 0.282 40 0 CCABRN Cc1nc2[nH]cnn2c(=O)c1Cn1nnc2ccccc21 ZINC000016249423 348044739 /nfs/dbraw/zinc/04/47/39/348044739.db2.gz CKVYXRVCSKOCGD-UHFFFAOYSA-N 0 0 281.279 0.931 40 0 CCABRN COC(=O)[C@@H](C)Sc1nncn1[C@H](C)C(=O)OC ZINC000016322484 348045211 /nfs/dbraw/zinc/04/52/11/348045211.db2.gz NEFVUMRZJGBMDO-RNFRBKRXSA-N 0 0 273.314 0.666 40 0 CCABRN C[C@H](NC(=O)C[C@H]([NH2+]CCO)C(=O)[O-])c1ccccc1 ZINC000016737540 348049970 /nfs/dbraw/zinc/04/99/70/348049970.db2.gz QLNSYTMSXJSFRR-JQWIXIFHSA-N 0 0 280.324 0.289 40 0 CCABRN C[C@@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccc(N)cc1 ZINC000017146795 348052698 /nfs/dbraw/zinc/05/26/98/348052698.db2.gz FCGKZYCWYCLLQN-AOOOYVTPSA-N 0 0 288.369 0.021 40 0 CCABRN CCN1C(=O)C[C@@H](S[C@H]2CC(=O)N(CC)C2=O)C1=O ZINC000017425598 348054334 /nfs/dbraw/zinc/05/43/34/348054334.db2.gz HXYLUVMHPKKLPO-OCAPTIKFSA-N 0 0 284.337 0.014 40 0 CCABRN COC(=O)CN1C(=O)N[C@@](C)(c2ccncc2)C1=O ZINC000019460093 348062981 /nfs/dbraw/zinc/06/29/81/348062981.db2.gz KWOKEFNZDBPMLM-LBPRGKRZSA-N 0 0 263.253 0.022 40 0 CCABRN COCCCNC(=O)CNC(=O)c1ccccc1 ZINC000028202709 348105784 /nfs/dbraw/zinc/10/57/84/348105784.db2.gz PEJIGTJEOLFNON-UHFFFAOYSA-N 0 0 250.298 0.569 40 0 CCABRN O=C1[C@H](CN2CCOCC2)CCC[C@H]1CN1CCOCC1 ZINC000031842044 348128503 /nfs/dbraw/zinc/12/85/03/348128503.db2.gz NKTBQZYCBJWBDL-GJZGRUSLSA-N 0 0 296.411 0.636 40 0 CCABRN CCC(=O)NCCNC(=O)c1nn(C)c(C)c1Cl ZINC000036617322 348167857 /nfs/dbraw/zinc/16/78/57/348167857.db2.gz SJBPZXNYJQACIQ-UHFFFAOYSA-N 0 0 272.736 0.638 40 0 CCABRN O=c1ccc(S(=O)(=O)NC2CCCCC2)c[nH]1 ZINC000036828711 348172563 /nfs/dbraw/zinc/17/25/63/348172563.db2.gz ZJMZSITWQIDYSY-UHFFFAOYSA-N 0 0 256.327 0.986 40 0 CCABRN COc1ccc([C@@H]2CC(=O)N=C3NC=NN32)c(OC)c1 ZINC000038315258 348227283 /nfs/dbraw/zinc/22/72/83/348227283.db2.gz NBPZINLOUFBKGA-JTQLQIEISA-N 0 0 274.280 0.880 40 0 CCABRN Nc1ccc(N2CC[NH+](CCO)CC2)c(C(=O)[O-])c1 ZINC000058013950 348620552 /nfs/dbraw/zinc/62/05/52/348620552.db2.gz JJAJYKKJZGOIOX-UHFFFAOYSA-N 0 0 265.313 0.081 40 0 CCABRN CSCC[C@@H]([NH2+]Cc1cnc(N)nc1)C(=O)[O-] ZINC000062717425 348669182 /nfs/dbraw/zinc/66/91/82/348669182.db2.gz RNDYWJKWVRWXRQ-MRVPVSSYSA-N 0 0 256.331 0.355 40 0 CCABRN [NH3+]CCN[C@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000065090322 348706793 /nfs/dbraw/zinc/70/67/93/348706793.db2.gz DWCXRLZSIZUCBC-SNVBAGLBSA-N 0 0 285.731 0.670 40 0 CCABRN Cc1cc(N2CCC[C@@H](CCNS(C)(=O)=O)C2)ncn1 ZINC000072369028 348921857 /nfs/dbraw/zinc/92/18/57/348921857.db2.gz MBFORCOWRUWQNI-LBPRGKRZSA-N 0 0 298.412 0.941 40 0 CCABRN Cc1noc(C)c1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162229 349025653 /nfs/dbraw/zinc/02/56/53/349025653.db2.gz LMQLHPHVMZEYBS-ONGXEEELSA-N 0 0 264.281 0.750 40 0 CCABRN NC(=O)CN1CCO[C@@H](COc2ccccc2)C1 ZINC000145978883 350465865 /nfs/dbraw/zinc/46/58/65/350465865.db2.gz UAGHKJWBPAKTOJ-GFCCVEGCSA-N 0 0 250.298 0.252 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C2CCCCC2)[C@@H]2CCO[C@@H]21 ZINC000108526816 186221193 /nfs/dbraw/zinc/22/11/93/186221193.db2.gz GJIWSFZFDLJYQM-YNEHKIRRSA-N 0 0 280.368 0.929 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccccc2C)[C@@H]2CCO[C@@H]21 ZINC000108525515 186221497 /nfs/dbraw/zinc/22/14/97/186221497.db2.gz FFFHKZIPJCPZPZ-BFHYXJOUSA-N 0 0 288.347 0.971 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1cncnc1)C2 ZINC000108530870 186221938 /nfs/dbraw/zinc/22/19/38/186221938.db2.gz YEEXJTNTDQJISO-IUODEOHRSA-N 0 0 288.351 0.855 40 0 CCABRN COc1ccccc1N1C(=O)O[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000217365914 351947194 /nfs/dbraw/zinc/94/71/94/351947194.db2.gz DOERWKXCKRHVMS-GXSJLCMTSA-N 0 0 283.305 0.817 40 0 CCABRN COC(=O)Cn1cc(S(C)(=O)=O)c(Br)n1 ZINC000218305534 351957450 /nfs/dbraw/zinc/95/74/50/351957450.db2.gz MVIXAQSUERZLAK-UHFFFAOYSA-N 0 0 297.130 0.222 40 0 CCABRN COC(=O)COC(=O)c1snnc1-c1cccnc1 ZINC000223853050 351991060 /nfs/dbraw/zinc/99/10/60/351991060.db2.gz ZYRCCJQORYHIOJ-UHFFFAOYSA-N 0 0 279.277 0.930 40 0 CCABRN CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NCC1CC1 ZINC000225403988 352003238 /nfs/dbraw/zinc/00/32/38/352003238.db2.gz WBGGQCZJSCGSBU-QWHCGFSZSA-N 0 0 279.384 0.502 40 0 biogenic,in-vitro CCABRN C[C@H](Oc1cccc(N)c1)C(=O)N1CC[NH2+][C@H](C)C1 ZINC000225400236 352003493 /nfs/dbraw/zinc/00/34/93/352003493.db2.gz BTDODDJIHSVXHF-MNOVXSKESA-N 0 0 263.341 0.856 40 0 CCABRN C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000230318993 352111757 /nfs/dbraw/zinc/11/17/57/352111757.db2.gz RJUXDYWRNZACOM-KNPMLCFXSA-N 0 0 285.299 0.882 40 0 CCABRN Cc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1C ZINC000245232411 352317261 /nfs/dbraw/zinc/31/72/61/352317261.db2.gz VFSWYCIABRLYJU-MROQNXINSA-N 0 0 253.298 0.154 40 0 CCABRN CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000238158138 352300942 /nfs/dbraw/zinc/30/09/42/352300942.db2.gz JWFGCDQXXPBXRH-VHSXEESVSA-N 0 0 259.302 0.777 40 0 CCABRN CS(=O)(=O)N1CC2(C1)OCC[C@H]2COc1ccccn1 ZINC000247486693 352417343 /nfs/dbraw/zinc/41/73/43/352417343.db2.gz ACGRMWNADOLKHD-NSHDSACASA-N 0 0 298.364 0.511 40 0 CCABRN CO[C@@H]1[C@H]([C@@H](O)CO)O[C@H]2OC3(CCCCC3)O[C@@H]12 ZINC000247818142 352425807 /nfs/dbraw/zinc/42/58/07/352425807.db2.gz GWIJXRQWFMLKAN-SVNGYHJRSA-N 0 0 274.313 0.155 40 0 CCABRN CO[C@@H]1CCOC2(CN(C(=O)c3ccnnc3)C2)C1 ZINC000247932715 352427292 /nfs/dbraw/zinc/42/72/92/352427292.db2.gz GETBTMLBHSHWLY-LLVKDONJSA-N 0 0 263.297 0.497 40 0 CCABRN CN(C(=O)CCC(=O)[O-])[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257212249 352552290 /nfs/dbraw/zinc/55/22/90/352552290.db2.gz CCNDORPJMWYWTH-JTNHKYCSSA-N 0 0 284.356 0.297 40 0 CCABRN C[C@H](c1ccccn1)N1CCO[C@H](CN(C)CC(N)=O)C1 ZINC000282104031 353393370 /nfs/dbraw/zinc/39/33/70/353393370.db2.gz PKHXXSVEZWCKGJ-CHWSQXEVSA-N 0 0 292.383 0.261 40 0 CCABRN CNC(=O)NC1CN(C(=O)c2cccnc2OC(C)C)C1 ZINC000287943057 353677189 /nfs/dbraw/zinc/67/71/89/353677189.db2.gz SXLNWUOXTOQJQM-UHFFFAOYSA-N 0 0 292.339 0.622 40 0 CCABRN Cn1nnc2c1[C@@H](COCc1cccnc1)CNC2 ZINC000306131249 354172782 /nfs/dbraw/zinc/17/27/82/354172782.db2.gz JZEYOIHAQWYWOS-LLVKDONJSA-N 0 0 259.313 0.614 40 0 CCABRN CNc1cc(-c2cccnc2)nc(N[C@@H](C)CO)n1 ZINC000329020840 202154495 /nfs/dbraw/zinc/15/44/95/202154495.db2.gz ODPHSTKMEBMQKX-VIFPVBQESA-N 0 0 259.313 0.217 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1OC ZINC000175675533 188962153 /nfs/dbraw/zinc/96/21/53/188962153.db2.gz TYKMEBONEHQQIE-UHFFFAOYSA-N 0 0 286.353 0.915 40 0 CCABRN COC(=O)C[C@H]1CCC2(OCCO2)[C@]1(C)C(=O)OC ZINC000005809886 291155996 /nfs/dbraw/zinc/15/59/96/291155996.db2.gz PHRYXGMMIMYDCT-SKDRFNHKSA-N 0 0 272.297 0.882 40 0 CCABRN CC(C)C(=O)N1CC2(C1)C[C@H](OCC(=O)N(C)C)CCO2 ZINC000575402419 359042912 /nfs/dbraw/zinc/04/29/12/359042912.db2.gz AGGVXDGZGKSBEX-GFCCVEGCSA-N 0 0 298.383 0.507 40 0 CCABRN O=C(CC1CC1)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 ZINC000575406622 359043813 /nfs/dbraw/zinc/04/38/13/359043813.db2.gz ZFTHTFWOVXCHEQ-ZDUSSCGKSA-N 0 0 288.351 0.845 40 0 CCABRN CNC(=O)CC[C@]1(OC)CCCN(Cc2c[nH]cn2)C1 ZINC000585275694 359258347 /nfs/dbraw/zinc/25/83/47/359258347.db2.gz IDUFHFVJIQLINL-CQSZACIVSA-N 0 0 280.372 0.917 40 0 CCABRN CCOC[C@@H]1Cc2c(ncn2C)CN1S(C)(=O)=O ZINC000585094968 359247389 /nfs/dbraw/zinc/24/73/89/359247389.db2.gz XPCWGZFQBLOMSA-VIFPVBQESA-N 0 0 273.358 0.143 40 0 CCABRN COC[C@@]1(CC(=O)N(C)C)CN(Cc2ncc[nH]2)CCO1 ZINC000585277344 359259534 /nfs/dbraw/zinc/25/95/34/359259534.db2.gz UXZKOUFKHIXDHZ-CQSZACIVSA-N 0 0 296.371 0.105 40 0 CCABRN NC(=O)CN1CC[C@](O)(COc2cccc(F)c2)C1 ZINC000585269279 359255001 /nfs/dbraw/zinc/25/50/01/359255001.db2.gz ODWKZHPZTBXBFA-CYBMUJFWSA-N 0 0 268.288 0.127 40 0 CCABRN CO[C@@]1(COc2cccc(F)c2)CCN(CC(N)=O)C1 ZINC000585274966 359256047 /nfs/dbraw/zinc/25/60/47/359256047.db2.gz SHKQZGCDOKXGLZ-AWEZNQCLSA-N 0 0 282.315 0.781 40 0 CCABRN Cc1ccc(OC[C@]2(O)CCN(CC(=O)N(C)C)C2)cc1 ZINC000585269479 359256328 /nfs/dbraw/zinc/25/63/28/359256328.db2.gz WBBQGSXWKNPANF-INIZCTEOSA-N 0 0 292.379 0.899 40 0 CCABRN CO[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585275437 359256405 /nfs/dbraw/zinc/25/64/05/359256405.db2.gz DYDKFHOTSSWIGJ-STQMWFEESA-N 0 0 292.383 0.869 40 0 CCABRN CCCS(=O)(=O)N1CCC[C@](O)(CCC(=O)NC)C1 ZINC000585275604 359256771 /nfs/dbraw/zinc/25/67/71/359256771.db2.gz HCYQYJFBBNKTAH-LBPRGKRZSA-N 0 0 292.401 0.079 40 0 CCABRN NC(=O)CN1CCC[C@](O)(COc2cccc(F)c2)C1 ZINC000585269335 359256845 /nfs/dbraw/zinc/25/68/45/359256845.db2.gz PMYSBAJURQDHLE-CQSZACIVSA-N 0 0 282.315 0.517 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc(C)cn2)[C@@H]1OC ZINC000585287694 359260508 /nfs/dbraw/zinc/26/05/08/359260508.db2.gz BBBZWNAWHMTLDC-MCIONIFRSA-N 0 0 294.351 0.891 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)CCn2ccnc2)[C@@H]1OC ZINC000585287998 359262270 /nfs/dbraw/zinc/26/22/70/359262270.db2.gz LCWFZRYYTPRCEQ-BZPMIXESSA-N 0 0 297.355 0.160 40 0 CCABRN COC(=O)OC[C@H]1O[C@@H](OC(=O)OC)[C@H]2OC(=O)O[C@@H]12 ZINC000004913601 291210835 /nfs/dbraw/zinc/21/08/35/291210835.db2.gz QFQUWWYVQFCMNQ-BWBBJGPYSA-N 0 0 292.196 0.181 40 0 CCABRN CCOC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000217366841 189709143 /nfs/dbraw/zinc/70/91/43/189709143.db2.gz LFHITZOMKXJXIC-QWRGUYRKSA-N 0 0 291.369 0.811 40 0 CCABRN COc1cccc(NC=c2sc3ncnn3c2=O)c1 ZINC000256055562 190005731 /nfs/dbraw/zinc/00/57/31/190005731.db2.gz LISLLYORULMALP-POHAHGRESA-N 0 0 274.305 0.729 40 0 CCABRN CC(=O)N1CCN(Cc2cccc(F)c2)C[C@H]1C(N)=O ZINC000257208395 190012378 /nfs/dbraw/zinc/01/23/78/190012378.db2.gz BLZXOEVINVUVPJ-ZDUSSCGKSA-N 0 0 279.315 0.344 40 0 CCABRN COc1cccc(CC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)c1 ZINC000257215964 190013078 /nfs/dbraw/zinc/01/30/78/190013078.db2.gz CSLVRIQTCXFSTB-HOCLYGCPSA-N 0 0 291.347 0.990 40 0 CCABRN c1c[nH]c(CN2CCOC[C@H](Cc3cnccn3)C2)n1 ZINC000257214173 190013143 /nfs/dbraw/zinc/01/31/43/190013143.db2.gz CKXADKSBSBHQOG-GFCCVEGCSA-N 0 0 273.340 0.891 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2nccnc2NC)C1 ZINC000257226154 190015485 /nfs/dbraw/zinc/01/54/85/190015485.db2.gz FJIWMYGDYGRCJH-SECBINFHSA-N 0 0 286.357 0.241 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)CN2CCCC2=O)n1 ZINC000257220661 190014804 /nfs/dbraw/zinc/01/48/04/190014804.db2.gz DLPUHNHZTJFJLZ-NSHDSACASA-N 0 0 292.339 0.240 40 0 CCABRN Cc1cccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)n1 ZINC000257253241 190020562 /nfs/dbraw/zinc/02/05/62/190020562.db2.gz JYCGUFITGKGGTQ-NWDGAFQWSA-N 0 0 275.308 0.120 40 0 CCABRN CCCn1cc(CN2CCO[C@](C)(C(N)=O)C2)cn1 ZINC000257253274 190020853 /nfs/dbraw/zinc/02/08/53/190020853.db2.gz JYFLIDQZCGOPCR-ZDUSSCGKSA-N 0 0 266.345 0.369 40 0 CCABRN Cc1cn(C)c([C@@H]2CCN(C(=O)CN3CCCC3=O)C2)n1 ZINC000257252739 190020884 /nfs/dbraw/zinc/02/08/84/190020884.db2.gz JVZDSQVUNRDWPO-GFCCVEGCSA-N 0 0 290.367 0.667 40 0 CCABRN CCc1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)on1 ZINC000257254408 190020422 /nfs/dbraw/zinc/02/04/22/190020422.db2.gz KCXZQMQQXPLDFT-WDEREUQCSA-N 0 0 293.323 0.309 40 0 CCABRN COCC(=O)N1CCO[C@@H](Cc2cccnc2)C1 ZINC000257264393 190022937 /nfs/dbraw/zinc/02/29/37/190022937.db2.gz LUDWBJDARYMRLM-LBPRGKRZSA-N 0 0 250.298 0.498 40 0 CCABRN C[C@]1(C(=O)Nc2cccnc2)CN(S(C)(=O)=O)CCO1 ZINC000257258496 190021495 /nfs/dbraw/zinc/02/14/95/190021495.db2.gz KUHCIJCSQZRNBW-GFCCVEGCSA-N 0 0 299.352 0.071 40 0 CCABRN Nc1nccnc1C[C@H]1CCCN(C(=O)c2cc[nH]n2)C1 ZINC000257261848 190022651 /nfs/dbraw/zinc/02/26/51/190022651.db2.gz LIZUUEIVIGGFEI-SNVBAGLBSA-N 0 0 286.339 0.877 40 0 CCABRN CN(C)C(=O)CN1CCO[C@H](c2cccc(N)n2)C1 ZINC000257310231 190031688 /nfs/dbraw/zinc/03/16/88/190031688.db2.gz UEGRLJDGLWHZKV-NSHDSACASA-N 0 0 264.329 0.125 40 0 CCABRN NC(=O)[C@]1(c2cnccn2)CCCN1Cc1cscn1 ZINC000257294550 190028722 /nfs/dbraw/zinc/02/87/22/190028722.db2.gz QUQVMGGMGPABPK-CYBMUJFWSA-N 0 0 289.364 0.910 40 0 CCABRN COCCn1cnnc1C1CN(c2ccc(C)nn2)C1 ZINC000257312336 190031997 /nfs/dbraw/zinc/03/19/97/190031997.db2.gz UNLSVHGMIFUZJU-UHFFFAOYSA-N 0 0 274.328 0.627 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2nccc(C)n2)C1 ZINC000257316920 190032622 /nfs/dbraw/zinc/03/26/22/190032622.db2.gz VHOQRQSWIGWHIJ-JTQLQIEISA-N 0 0 271.342 0.508 40 0 CCABRN Cc1nccc(C(=O)N2CCO[C@H](c3cccc(N)n3)C2)n1 ZINC000257326830 190034696 /nfs/dbraw/zinc/03/46/96/190034696.db2.gz WYTRPDRPYPSAKX-ZDUSSCGKSA-N 0 0 299.334 0.976 40 0 CCABRN COc1ccc(CC(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)cc1 ZINC000257333423 190035436 /nfs/dbraw/zinc/03/54/36/190035436.db2.gz YBLXDTQKIAGBLQ-UMVBOHGHSA-N 0 0 279.336 0.892 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)CCN2CCCC2=O)[C@H]1O ZINC000257332243 190035788 /nfs/dbraw/zinc/03/57/88/190035788.db2.gz XWJQQZZOSNAAJV-JTNHKYCSSA-N 0 0 284.356 0.044 40 0 CCABRN COCCNC(=O)c1cccnc1-c1cncn1C ZINC000257336606 190036234 /nfs/dbraw/zinc/03/62/34/190036234.db2.gz YPESFNWWZHOHKV-UHFFFAOYSA-N 0 0 260.297 0.858 40 0 CCABRN COCC(=O)N1CCC[C@@H]2CN(C(=O)c3ccco3)C[C@@H]21 ZINC000096054201 284780182 /nfs/dbraw/zinc/78/01/82/284780182.db2.gz OVTKFIPVUBPQIE-NEPJUHHUSA-N 0 0 292.335 0.989 40 0 CCABRN O=C(c1n[nH]c2ccccc21)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257231690 296301911 /nfs/dbraw/zinc/30/19/11/296301911.db2.gz GHWADGUSHWJIER-WFASDCNBSA-N 0 0 287.319 0.929 40 0 CCABRN O=C1C[C@H]2[C@H](CCN2c2ncccn2)N1c1cncnc1 ZINC000096081353 284848867 /nfs/dbraw/zinc/84/88/67/284848867.db2.gz OMCRYFMLUFZETO-RYUDHWBXSA-N 0 0 282.307 0.651 40 0 CCABRN O=C1CS[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005010697 296341923 /nfs/dbraw/zinc/34/19/23/296341923.db2.gz GORMOJVOQJPEOR-WDEREUQCSA-N 0 0 283.374 0.932 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN(C(=O)c2cnccn2)C1 ZINC000096059093 285312619 /nfs/dbraw/zinc/31/26/19/285312619.db2.gz BECNCWUMRVMHSY-LLVKDONJSA-N 0 0 287.323 0.592 40 0 CCABRN COc1cc(C[NH2+]C[C@@H](C)O)ccc1OCC(=O)[O-] ZINC000062716918 256721782 /nfs/dbraw/zinc/72/17/82/256721782.db2.gz MADJGZYDUZKDEL-SECBINFHSA-N 0 0 269.297 0.629 40 0 CCABRN O=C([O-])C[N@@H+]1CCO[C@H]2[C@H]1CC[C@H]2COc1ncccn1 ZINC000096250104 256834530 /nfs/dbraw/zinc/83/45/30/256834530.db2.gz SZOQXYYGRFYPCR-DMDPSCGWSA-N 0 0 293.323 0.419 40 0 CCABRN CN(C)C(=O)[C@@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1C ZINC000005722573 388764058 /nfs/dbraw/zinc/76/40/58/388764058.db2.gz SKZPUBHMDAOEGT-VIFPVBQESA-N 0 0 296.323 0.259 40 0 CCABRN O=S(=O)(NCCCO)c1cccc2cccnc21 ZINC000011804487 388775292 /nfs/dbraw/zinc/77/52/92/388775292.db2.gz QRFMOYDMCOVDOU-UHFFFAOYSA-N 0 0 266.322 0.896 40 0 CCABRN CC1CCN(C(=O)Cn2ncc3cccn3c2=O)CC1 ZINC000012156219 388778193 /nfs/dbraw/zinc/77/81/93/388778193.db2.gz LMMKEPFINZQMAI-UHFFFAOYSA-N 0 0 274.324 0.755 40 0 CCABRN Cc1ccc(N2C(=S)N=NC2CNS(C)(=O)=O)cc1 ZINC000013533982 388787178 /nfs/dbraw/zinc/78/71/78/388787178.db2.gz FGGQTWWPQCSGOE-UHFFFAOYSA-N 0 0 298.393 0.914 40 0 CCABRN O=S1(=O)CC[C@H](NC(=S)OCCCCCCO)C1 ZINC000040167918 388850736 /nfs/dbraw/zinc/85/07/36/388850736.db2.gz OBCUBKDLVAUJDP-JTQLQIEISA-N 0 0 295.426 0.617 40 0 CCABRN CCNC(=O)C(=O)NCCOc1ccc(C)c(C)c1 ZINC000059417392 388935528 /nfs/dbraw/zinc/93/55/28/388935528.db2.gz SGUQHDXOOWQDIK-UHFFFAOYSA-N 0 0 264.325 0.935 40 0 CCABRN NNc1c(Cl)cncc1S(=O)(=O)N1CCCC1 ZINC000072210758 388960620 /nfs/dbraw/zinc/96/06/20/388960620.db2.gz PDMDIMVJRZSRJV-UHFFFAOYSA-N 0 0 276.749 0.805 40 0 CCABRN CC(=O)N1CCN(Cc2ccccc2)C[C@@H]1C(N)=O ZINC000072350924 388961515 /nfs/dbraw/zinc/96/15/15/388961515.db2.gz HYDCACDBQSYDTE-CYBMUJFWSA-N 0 0 261.325 0.205 40 0 CCABRN Cc1cc(C)nc(N2CCN(C)[C@H](C(=O)N(C)C)C2)n1 ZINC000072369205 388961563 /nfs/dbraw/zinc/96/15/63/388961563.db2.gz SWJKZRVXFNZKBJ-LBPRGKRZSA-N 0 0 277.372 0.302 40 0 CCABRN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2c1ccccn1 ZINC000096184491 389048446 /nfs/dbraw/zinc/04/84/46/389048446.db2.gz SRYMEXQQEZSLLI-MNOVXSKESA-N 0 0 267.354 0.694 40 0 CCABRN c1ncn(Cc2cn3c(n2)CN([C@@H]2CCOC2)CC3)n1 ZINC000096197386 389050154 /nfs/dbraw/zinc/05/01/54/389050154.db2.gz FGJXEZSJARRUEZ-GFCCVEGCSA-N 0 0 274.328 0.127 40 0 CCABRN CN1C(=O)CO[C@@H]2CN(C(=O)C3CCCC3)C[C@H]21 ZINC000096246277 389056398 /nfs/dbraw/zinc/05/63/98/389056398.db2.gz DDMQDWDFCKBSLH-GHMZBOCLSA-N 0 0 252.314 0.245 40 0 CCABRN CC(=O)N1CC[C@@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 ZINC000096268793 389057837 /nfs/dbraw/zinc/05/78/37/389057837.db2.gz NOYJKONUBGBFCQ-GXTWGEPZSA-N 0 0 266.341 0.636 40 0 CCABRN CCC(=O)N1CCc2onc(CNS(C)(=O)=O)c2C1 ZINC000096259751 389058004 /nfs/dbraw/zinc/05/80/04/389058004.db2.gz IDBUIBGSYSGFQW-UHFFFAOYSA-N 0 0 287.341 0.019 40 0 CCABRN CCS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@H](CO)O1 ZINC000096531770 389065445 /nfs/dbraw/zinc/06/54/45/389065445.db2.gz VPAXKCPBZLDHCA-QWHCGFSZSA-N 0 0 286.349 0.682 40 0 CCABRN COc1cccc([C@H](N)c2nc(Cn3cncn3)n[nH]2)c1 ZINC000095533546 389042997 /nfs/dbraw/zinc/04/29/97/389042997.db2.gz VOZAOVURDMGOKT-LBPRGKRZSA-N 0 0 285.311 0.501 40 0 CCABRN COC[C@@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 ZINC000217941423 389135165 /nfs/dbraw/zinc/13/51/65/389135165.db2.gz YHKOFIGEFXGTQS-IONNQARKSA-N 0 0 251.373 0.502 40 0 CCABRN COC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 ZINC000247815284 389243333 /nfs/dbraw/zinc/24/33/33/389243333.db2.gz AUIWCZLUKMSWDM-JTQLQIEISA-N 0 0 271.342 0.378 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1([NH3+])CO ZINC000252516044 389265117 /nfs/dbraw/zinc/26/51/17/389265117.db2.gz PPMBDLDMDCWVQA-IJLUTSLNSA-N 0 0 273.329 0.416 40 0 CCABRN CCc1ccc(CNC(=O)C(=O)N[C@H](CC)CO)cc1 ZINC000408706642 389374606 /nfs/dbraw/zinc/37/46/06/389374606.db2.gz BNJIVVQNMDIIMN-CYBMUJFWSA-N 0 0 278.352 0.752 40 0 CCABRN C[C@@H](C(=O)N(C)C)N(c1ccccc1)S(C)(=O)=O ZINC000408923196 389377073 /nfs/dbraw/zinc/37/70/73/389377073.db2.gz UIWLXFIMQFSJKV-JTQLQIEISA-N 0 0 270.354 0.929 40 0 CCABRN O=S1(=O)CC[C@H](CN[C@@H]2Nc3ccccc3NO2)C1 ZINC000575422644 390839328 /nfs/dbraw/zinc/83/93/28/390839328.db2.gz VTFOCNMTULGKSA-BXKDBHETSA-N 0 0 283.353 0.764 40 0 CCABRN C[C@H]1C(=O)N2C(=O)[C@@H](C)[C@H](C)C(=O)N2C(=O)[C@H]1C ZINC000016892047 299692977 /nfs/dbraw/zinc/69/29/77/299692977.db2.gz YTTHTJXLGMDAOV-DKXJUACHSA-N 0 0 252.270 0.183 40 0 CCABRN CCOCC(=O)N1CC[C@H]2OCC[C@@]2(c2nc(C)no2)C1 ZINC000096038748 286023552 /nfs/dbraw/zinc/02/35/52/286023552.db2.gz IEASXHMKWAVCJZ-BXUZGUMPSA-N 0 0 295.339 0.674 40 0 CCABRN COCC(=O)N[C@H]1CCC(=O)N[C@H]1c1ccc(F)cc1 ZINC000072397413 292183886 /nfs/dbraw/zinc/18/38/86/292183886.db2.gz PEWANMUMGQOOIJ-FZMZJTMJSA-N 0 0 280.299 0.908 40 0 CCABRN CO[C@H]1Cn2nccc2CN(C(=O)c2ccncn2)C1 ZINC000247838391 286118270 /nfs/dbraw/zinc/11/82/70/286118270.db2.gz JZGTYHLPPBUZDX-LLVKDONJSA-N 0 0 273.296 0.344 40 0 CCABRN Cc1ccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)cc1 ZINC000002423062 169791730 /nfs/dbraw/zinc/79/17/30/169791730.db2.gz XWSRGYUERJREBU-JTQLQIEISA-N 0 0 287.362 0.584 40 0 CCABRN Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])CC(=O)[O-])ccc12 ZINC000002504631 169796547 /nfs/dbraw/zinc/79/65/47/169796547.db2.gz AAGPGZSFBVEQMU-JTQLQIEISA-N 0 0 290.275 0.842 40 0 CCABRN Cc1c2ccccc2nc(CS(=O)(=O)CCO)[n+]1[O-] ZINC000004744244 170009378 /nfs/dbraw/zinc/00/93/78/170009378.db2.gz WUXYFJWDGCRDEB-UHFFFAOYSA-N 0 0 282.321 0.084 40 0 CCABRN C[C@H]1C[C@@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O ZINC000004791848 170017544 /nfs/dbraw/zinc/01/75/44/170017544.db2.gz NFDQYBUVHVRNNY-HEVDRARRSA-N 0 0 297.351 0.156 40 0 CCABRN OC[C@@H]1O[C@H](n2c3ccccc3[nH]c2=S)[C@H](O)[C@@H]1O ZINC000004823944 170023769 /nfs/dbraw/zinc/02/37/69/170023769.db2.gz OXGXCRSYEUEDAE-ZDCRXTMVSA-N 0 0 282.321 0.310 40 0 CCABRN CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O ZINC000005167467 170073117 /nfs/dbraw/zinc/07/31/17/170073117.db2.gz DMEAHHGMZZKXFD-ZDUSSCGKSA-N 0 0 259.309 0.961 40 0 CCABRN C[C@@H]1CC(=O)N=C(SCC(=O)N2CCCC2)N1 ZINC000005515762 170107101 /nfs/dbraw/zinc/10/71/01/170107101.db2.gz APNXEJDAXREHBO-MRVPVSSYSA-N 0 0 255.343 0.606 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@]3(CNO)OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000005741949 170135950 /nfs/dbraw/zinc/13/59/50/170135950.db2.gz NYZLPOJPONCKGW-HNBLOZHYSA-N 0 0 275.301 0.363 40 0 CCABRN O=C(Nc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000005900955 170152392 /nfs/dbraw/zinc/15/23/92/170152392.db2.gz VVECKUBWGJZVNX-NXEZZACHSA-N 0 0 271.294 0.393 40 0 CCABRN O=C(COC(=O)c1ccccc1F)N1CCOCC1 ZINC000006322868 170191364 /nfs/dbraw/zinc/19/13/64/170191364.db2.gz DRBJCZXUMPNLIL-UHFFFAOYSA-N 0 0 267.256 0.841 40 0 CCABRN CCO[P@@](=O)(NC=S)NC(=S)N1CC1 ZINC000006350806 170194682 /nfs/dbraw/zinc/19/46/82/170194682.db2.gz KFEWGIGEWVRFCK-LBPRGKRZSA-N 0 0 253.289 0.868 40 0 CCABRN Nc1cc(=O)[nH]c(SCC(=O)Nc2ccncc2)n1 ZINC000006651589 170222166 /nfs/dbraw/zinc/22/21/66/170222166.db2.gz VRWVQLGJUGLGGZ-UHFFFAOYSA-N 0 0 277.309 0.478 40 0 CCABRN COC(=O)Cc1c(C)[nH]c2nc(-c3ccncc3)nn2c1=O ZINC000010338666 170405009 /nfs/dbraw/zinc/40/50/09/170405009.db2.gz YUMCLTQCZCGPMC-UHFFFAOYSA-N 0 0 299.290 0.504 40 0 CCABRN Cc1cc(NC(=O)CCN2C[C@H](F)C[C@H]2C(N)=O)no1 ZINC000284606135 196095569 /nfs/dbraw/zinc/09/55/69/196095569.db2.gz AEFRKZVVUAMVBS-BDAKNGLRSA-N 0 0 284.291 0.209 40 0 CCABRN CCOC(=O)C=C(N)COCC(OCC)OCC ZINC000021992131 171346837 /nfs/dbraw/zinc/34/68/37/171346837.db2.gz CSSOVURBILGQRA-YFHOEESVSA-N 0 0 261.318 0.808 40 0 CCABRN CCNC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O ZINC000022273368 171383480 /nfs/dbraw/zinc/38/34/80/171383480.db2.gz HGMMCROWIARNOU-UHFFFAOYSA-N 0 0 286.353 0.597 40 0 CCABRN CN(C)S(=O)(=O)c1nc2[nH]cnc2c(Cl)n1 ZINC000022913224 171403179 /nfs/dbraw/zinc/40/31/79/171403179.db2.gz UPBVWCOGFNJEGE-UHFFFAOYSA-N 0 0 261.694 0.257 40 0 in-vitro CCABRN COCC(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000027972174 171540888 /nfs/dbraw/zinc/54/08/88/171540888.db2.gz ADZLXKMNNSHPMT-UHFFFAOYSA-N 0 0 278.308 0.744 40 0 CCABRN COC(=O)c1ccccc1S(=O)(=O)N1CCNCC1 ZINC000037465128 173226259 /nfs/dbraw/zinc/22/62/59/173226259.db2.gz YZJDOMMGNRDRHJ-UHFFFAOYSA-N 0 0 284.337 0.067 40 0 CCABRN COc1ccc(NC(=O)C[C@H](NCC[NH3+])C(=O)[O-])cc1 ZINC000039715042 174171790 /nfs/dbraw/zinc/17/17/90/174171790.db2.gz PEZKUALFVLADAM-NSHDSACASA-N 0 0 281.312 0.025 40 0 CCABRN COC(=O)[C@H]1C[C@H](NC(=O)OCc2ccccc2)CN1 ZINC000039952278 174176816 /nfs/dbraw/zinc/17/68/16/174176816.db2.gz MDYGFJHMKWJTTE-NWDGAFQWSA-N 0 0 278.308 0.816 40 0 CCABRN CCN(CC)C(=S)NC[C@H]1CCS(=O)(=O)C1 ZINC000040168476 174198985 /nfs/dbraw/zinc/19/89/85/174198985.db2.gz CFUKVGNCGLEYRO-SECBINFHSA-N 0 0 264.416 0.637 40 0 CCABRN CCCCNC(=S)NC[C@H]1CCS(=O)(=O)C1 ZINC000040167518 174199188 /nfs/dbraw/zinc/19/91/88/174199188.db2.gz OYHFEDLWEDNEBB-SECBINFHSA-N 0 0 264.416 0.685 40 0 CCABRN O=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1c[nH]ccc1=O ZINC000044918351 175276673 /nfs/dbraw/zinc/27/66/73/175276673.db2.gz LGNAEIFYKPDZKN-VWYCJHECSA-N 0 0 287.319 0.642 40 0 CCABRN COc1ccc(C(N)=O)cc1NS(=O)(=O)N(C)C ZINC000045929448 175387355 /nfs/dbraw/zinc/38/73/55/175387355.db2.gz KEGLAZVREKZSGD-UHFFFAOYSA-N 0 0 273.314 0.012 40 0 CCABRN CCCCCOC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 ZINC000053943752 175552028 /nfs/dbraw/zinc/55/20/28/175552028.db2.gz JJNNHQQIDIGTTL-NSHDSACASA-N 0 0 277.386 0.839 40 0 CCABRN CC(=O)N1CCC(Cn2cc(C(=O)N(C)C)cn2)CC1 ZINC000072356752 176376025 /nfs/dbraw/zinc/37/60/25/176376025.db2.gz ZCLRBJZFUYNWAP-UHFFFAOYSA-N 0 0 278.356 0.843 40 0 CCABRN CNC(=O)c1cccc([C@H]2CN(CCO)CCN2C)c1 ZINC000072366579 176381833 /nfs/dbraw/zinc/38/18/33/176381833.db2.gz YNDKVUGIOYUMRF-CQSZACIVSA-N 0 0 277.368 0.327 40 0 CCABRN CN(C)C(=O)[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072368509 176383629 /nfs/dbraw/zinc/38/36/29/176383629.db2.gz FUKWEMFGQUQEEL-SNVBAGLBSA-N 0 0 264.329 0.361 40 0 CCABRN CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000072368797 176383760 /nfs/dbraw/zinc/38/37/60/176383760.db2.gz OZBQUUHOCLAMRH-SNVBAGLBSA-N 0 0 283.353 0.228 40 0 CCABRN CC(C)NC(=O)CN1CCC(O)(c2cccnc2)CC1 ZINC000072373443 176384517 /nfs/dbraw/zinc/38/45/17/176384517.db2.gz IRJZOXQPHJXXGF-UHFFFAOYSA-N 0 0 277.368 0.890 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)COc2ccccc2F)CCO1 ZINC000072378233 176385768 /nfs/dbraw/zinc/38/57/68/176385768.db2.gz AFULVHHBZSQEPQ-CQSZACIVSA-N 0 0 296.298 0.307 40 0 CCABRN Cc1cnc(CCNC(=O)[C@]2(C)CN(C)CCO2)s1 ZINC000072378287 176385991 /nfs/dbraw/zinc/38/59/91/176385991.db2.gz WXAIRYBLGLZJAW-ZDUSSCGKSA-N 0 0 283.397 0.831 40 0 CCABRN Cc1nccc(CN2CCO[C@@](C)(C(=O)N(C)C)C2)n1 ZINC000072379739 176386493 /nfs/dbraw/zinc/38/64/93/176386493.db2.gz YWQDGDLEFJTDIM-CQSZACIVSA-N 0 0 278.356 0.464 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)CC2CCCC2)CCO1 ZINC000072379610 176386561 /nfs/dbraw/zinc/38/65/61/176386561.db2.gz XXFNIUUYHGFIFC-ZDUSSCGKSA-N 0 0 254.330 0.670 40 0 CCABRN CC(C)n1nccc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000072379721 176386672 /nfs/dbraw/zinc/38/66/72/176386672.db2.gz JXFJVFVDQBEBPJ-CYBMUJFWSA-N 0 0 280.328 0.180 40 0 CCABRN Cc1nccc(CN2CCO[C@](C)(C(=O)N(C)C)C2)n1 ZINC000072379740 176386681 /nfs/dbraw/zinc/38/66/81/176386681.db2.gz YWQDGDLEFJTDIM-AWEZNQCLSA-N 0 0 278.356 0.464 40 0 CCABRN CNC(=O)c1ccc(C2CCN(C(=O)CO)CC2)nc1 ZINC000072380838 176387352 /nfs/dbraw/zinc/38/73/52/176387352.db2.gz SXVIZICIHJYODZ-UHFFFAOYSA-N 0 0 277.324 0.140 40 0 CCABRN CS(=O)(=O)N1CCC(Cc2cccnn2)CC1 ZINC000072381727 176387794 /nfs/dbraw/zinc/38/77/94/176387794.db2.gz ZQSKXULISOAIPN-UHFFFAOYSA-N 0 0 255.343 0.691 40 0 CCABRN CC(C)S(=O)(=O)N1CC[C@@H](c2ccnc(N)n2)C1 ZINC000072383366 176388989 /nfs/dbraw/zinc/38/89/89/176388989.db2.gz MKUBYQXDZRDOBX-SECBINFHSA-N 0 0 270.358 0.586 40 0 CCABRN CC(C)S(=O)(=O)N1CC[C@H](c2ccnc(N)n2)C1 ZINC000072383365 176389030 /nfs/dbraw/zinc/38/90/30/176389030.db2.gz MKUBYQXDZRDOBX-VIFPVBQESA-N 0 0 270.358 0.586 40 0 CCABRN O=C(c1cnccn1)N1CCO[C@H](c2cc[nH]n2)C1 ZINC000072385262 176389896 /nfs/dbraw/zinc/38/98/96/176389896.db2.gz MZYOGTGABXFMOE-NSHDSACASA-N 0 0 259.269 0.413 40 0 CCABRN Cc1nc([C@@H]2CCN(C(=O)CO)C2)cc(N(C)C)n1 ZINC000072385961 176390991 /nfs/dbraw/zinc/39/09/91/176390991.db2.gz YIPHMACKYNBNQF-SNVBAGLBSA-N 0 0 264.329 0.159 40 0 CCABRN CN1CCC[C@@H]1c1cncc(C(=O)N2CCOCC2)n1 ZINC000072387020 176392600 /nfs/dbraw/zinc/39/26/00/176392600.db2.gz VYWGHBFUCYFCHV-CYBMUJFWSA-N 0 0 276.340 0.716 40 0 CCABRN C[C@@H]1C(=O)N(C)CCN1C(=O)c1ccccc1-n1ccnn1 ZINC000188619603 262327800 /nfs/dbraw/zinc/32/78/00/262327800.db2.gz SEDYILAHSSLMON-LLVKDONJSA-N 0 0 299.334 0.570 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(Cc3nccn3C)CC[C@@H]21 ZINC000096082294 278050200 /nfs/dbraw/zinc/05/02/00/278050200.db2.gz MKEJJHCZKRUGQL-KBPBESRZSA-N 0 0 292.383 0.632 40 0 CCABRN CCS(=O)(=O)N1CCNC[C@@H]1c1ccccc1 ZINC000257229614 280015329 /nfs/dbraw/zinc/01/53/29/280015329.db2.gz FYTVJALFDNXRBG-GFCCVEGCSA-N 0 0 254.355 0.983 40 0 CCABRN Cc1cccc(C(=O)N2CC[C@H]3NC(=O)CC[C@@H]32)n1 ZINC000096056452 281191770 /nfs/dbraw/zinc/19/17/70/281191770.db2.gz RZZMCQMEKOHODZ-PWSUYJOCSA-N 0 0 259.309 0.883 40 0 CCABRN CCn1nccc1[C@H]1C(C(=O)OC)C(C)=Nc2ncnn21 ZINC000017022088 288768541 /nfs/dbraw/zinc/76/85/41/288768541.db2.gz HVAIRCGIGOULKW-NSHDSACASA-N 0 0 288.311 0.956 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccnc3)C(=O)[C@@H]12 ZINC000409306481 289218590 /nfs/dbraw/zinc/21/85/90/289218590.db2.gz PXQVMNTVKBPFAI-DEKYYXRVSA-N 0 0 256.261 0.915 40 0 CCABRN N[C@H]1NC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N1 ZINC000014982032 295326705 /nfs/dbraw/zinc/32/67/05/295326705.db2.gz VWXZQERYUWUOJS-BXKDBHETSA-N 0 0 275.699 0.353 40 0 CCABRN N[C@H]1NC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N1 ZINC000014982036 295326814 /nfs/dbraw/zinc/32/68/14/295326814.db2.gz VWXZQERYUWUOJS-JOYOIKCWSA-N 0 0 275.699 0.353 40 0 CCABRN Nc1nccnc1[C@@H]1CN(C(=O)c2ncccn2)CCO1 ZINC000257316973 295373736 /nfs/dbraw/zinc/37/37/36/295373736.db2.gz VHTJYMUHQGQXRM-VIFPVBQESA-N 0 0 286.295 0.063 40 0 CCABRN Cc1c(C(=O)N2CC[C@@H](O)C2)sc2[nH]cnc(=O)c12 ZINC000061705449 300929243 /nfs/dbraw/zinc/92/92/43/300929243.db2.gz STSPEASZVFTRLK-SSDOTTSWSA-N 0 0 279.321 0.500 40 0 CCABRN O=C(N1CCCC1)N1CCC2(CCNC2=O)CC1 ZINC000096071146 303669989 /nfs/dbraw/zinc/66/99/89/303669989.db2.gz XHVWEYRNELIEQZ-UHFFFAOYSA-N 0 0 251.330 0.804 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)CCC(=O)CS1 ZINC000196339446 333181419 /nfs/dbraw/zinc/18/14/19/333181419.db2.gz PEOKUZLYAGKQCL-UHFFFAOYSA-N 0 0 260.311 0.948 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2ccc(Cl)cc2)C(=O)C(=O)N1 ZINC000225794657 333182603 /nfs/dbraw/zinc/18/26/03/333182603.db2.gz AVRFUOUYKUGLBM-JTQLQIEISA-N 0 0 296.710 0.735 40 0 CCABRN CC(C)(C)OC(=O)N[C@H](Cn1ccnc1)C(=O)[O-] ZINC000040433950 333207831 /nfs/dbraw/zinc/20/78/31/333207831.db2.gz HQKMWDFFFCQCFA-MRVPVSSYSA-N 0 0 255.274 0.861 40 0 CCABRN O=C(NCCO)C1CCN(C(=O)c2ccccc2)CC1 ZINC000408973107 534364503 /nfs/dbraw/zinc/36/45/03/534364503.db2.gz SCGUHUZLAOLZKF-UHFFFAOYSA-N 0 0 276.336 0.647 40 0 CCABRN CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000238166454 519756345 /nfs/dbraw/zinc/75/63/45/519756345.db2.gz JWFGCDQXXPBXRH-ZJUUUORDSA-N 0 0 259.302 0.777 40 0 CCABRN Nc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000217413145 567928926 /nfs/dbraw/zinc/92/89/26/567928926.db2.gz PHFHCZHBULNOSV-UWVGGRQHSA-N 0 0 283.378 0.129 40 0 CCABRN N[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000096464755 230378370 /nfs/dbraw/zinc/37/83/70/230378370.db2.gz JVEUTCWLEJSEDI-VXGBXAGGSA-N 0 0 280.324 0.639 40 0 CCABRN CS(=O)(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21 ZINC000096041700 185070308 /nfs/dbraw/zinc/07/03/08/185070308.db2.gz SURQWDBGFXLOSJ-YNEHKIRRSA-N 0 0 298.364 0.652 40 0 CCABRN COCC(=O)N1CCc2ncnc(C3CC3)c2CC1 ZINC000096058624 185078819 /nfs/dbraw/zinc/07/88/19/185078819.db2.gz XAEJKJVGAZPEFF-UHFFFAOYSA-N 0 0 261.325 0.928 40 0 CCABRN CC(=O)N1CCC2(CN(C(=O)[C@@H]3CSC(=O)N3)C2)CC1 ZINC000096088503 185093628 /nfs/dbraw/zinc/09/36/28/185093628.db2.gz SHDMEOFWCFRILA-JTQLQIEISA-N 0 0 297.380 0.282 40 0 CCABRN CC(C)CC(=O)N1CCC(=O)N(C[C@H]2CO2)CC1 ZINC000095097867 349591058 /nfs/dbraw/zinc/59/10/58/349591058.db2.gz KFBDJNDAFHTCPE-NSHDSACASA-N 0 0 254.330 0.492 40 0 CCABRN CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccco3)C[C@H]2N1C ZINC000096054212 349616573 /nfs/dbraw/zinc/61/65/73/349616573.db2.gz GQDZIMVSLMEDAB-GARJFASQSA-N 0 0 277.324 0.170 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CN(Cc3nccs3)C[C@@H]2N1C ZINC000096182479 349618377 /nfs/dbraw/zinc/61/83/77/349618377.db2.gz RJDUYCSMNJLNFV-MXWKQRLJSA-N 0 0 280.397 0.394 40 0 CCABRN O=C(CC1CC1)N1C[C@@H]2[C@H](C1)OCCN2c1cnccn1 ZINC000096248902 349619282 /nfs/dbraw/zinc/61/92/82/349619282.db2.gz HKBBXINTWSSXAP-OLZOCXBDSA-N 0 0 288.351 0.693 40 0 CCABRN CCOC(=O)c1cnc2nc(C(F)(F)F)nn2c1N ZINC000100850183 349660127 /nfs/dbraw/zinc/66/01/27/349660127.db2.gz NEMBYLGEHBLDFT-UHFFFAOYSA-N 0 0 275.190 0.732 40 0 CCABRN Cc1ccc(-n2ncc3c2ncn(N)c3=N)cc1F ZINC000103707178 349704036 /nfs/dbraw/zinc/70/40/36/349704036.db2.gz OHLNSRPQLMOVBM-UHFFFAOYSA-N 0 0 258.260 0.863 40 0 CCABRN COC(=O)[C@@H]1[C@@H]2[C@@H]3C4[C@@H]3[C@H]([C@H]3[C@@H]2C43C)[C@@H]1C(=O)OC ZINC000104281375 349713612 /nfs/dbraw/zinc/71/36/12/349713612.db2.gz VUBLRNDLIUQCSP-CBYVQLEMSA-N 0 0 262.305 0.953 40 0 CCABRN Cc1ccc(N([C@@H](C)C(N)=O)S(C)(=O)=O)cc1 ZINC000107897437 349741720 /nfs/dbraw/zinc/74/17/20/349741720.db2.gz KKTIOOLELOZJBB-VIFPVBQESA-N 0 0 256.327 0.635 40 0 CCABRN Cc1csc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 ZINC000085469375 179074797 /nfs/dbraw/zinc/07/47/97/179074797.db2.gz WTOMKOQTOPRPEB-OPRDCNLKSA-N 0 0 255.339 0.918 40 0 CCABRN COc1ccc(CN2C(=O)C3=CNN[C@@H]3C2=O)cc1 ZINC000100569146 185720375 /nfs/dbraw/zinc/72/03/75/185720375.db2.gz UHHYKWJGQOZHDE-MNOVXSKESA-N 0 0 259.265 0.138 40 0 CCABRN CCS(=O)(=O)N1C[C@H](C(=O)OC)Oc2ccccc21 ZINC000226088849 136585068 /nfs/dbraw/zinc/58/50/68/136585068.db2.gz FETJMMUKRGCDQK-LLVKDONJSA-N 0 0 285.321 0.777 40 0 CCABRN CC(=O)c1ccc(N[C@@H]2C[C@H](O)[C@@H](O)CO2)cc1 ZINC000000812230 347951773 /nfs/dbraw/zinc/95/17/73/347951773.db2.gz SQBWBPBOWMPMLI-AVGNSLFASA-N 0 0 251.282 0.769 40 0 CCABRN CCCCN1C(=O)C(=O)[C@@H](C(=O)OCC)[C@H]1C(=O)OCC ZINC000001598681 347957808 /nfs/dbraw/zinc/95/78/08/347957808.db2.gz PZTDLNWYWRDZFH-UWVGGRQHSA-N 0 0 299.323 0.309 40 0 CCABRN CC(C)NS(=O)(=O)CCCS(=O)(=O)NC(C)C ZINC000001672275 347959442 /nfs/dbraw/zinc/95/94/42/347959442.db2.gz SCABLEOZGMWRLB-UHFFFAOYSA-N 0 0 286.419 0.032 40 0 CCABRN COC(=O)C(=O)[C@](F)(C(=O)OC)[C@H](OC(C)=O)C(C)C ZINC000001676013 347959543 /nfs/dbraw/zinc/95/95/43/347959543.db2.gz RSYSWZRHRYIUNQ-BXKDBHETSA-N 0 0 292.259 0.198 40 0 CCABRN NC(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000001729546 347961714 /nfs/dbraw/zinc/96/17/14/347961714.db2.gz BPAXRYQNRRJRAQ-UHFFFAOYSA-N 0 0 289.338 0.084 40 0 CCABRN CC(=O)CC(=O)Nc1ccc(OS(N)(=O)=O)cc1 ZINC000001851294 347963788 /nfs/dbraw/zinc/96/37/88/347963788.db2.gz HFSOTMRDVHWYCU-UHFFFAOYSA-N 0 0 272.282 0.187 40 0 CCABRN CCCOC(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003844395 347986643 /nfs/dbraw/zinc/98/66/43/347986643.db2.gz VJAMDXFLASLLKI-VIFPVBQESA-N 0 0 282.340 0.839 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000004582404 347998244 /nfs/dbraw/zinc/99/82/44/347998244.db2.gz PSSHGMIAIUYOJF-HNBLOZHYSA-N 0 0 260.286 0.377 40 0 CCABRN COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1 ZINC000006405849 348004236 /nfs/dbraw/zinc/00/42/36/348004236.db2.gz KGFLHHMOGKWBHB-UHFFFAOYSA-N 0 0 284.337 0.158 40 0 CCABRN COC(=O)[C@@H]1C[C@@H]2C[C@@H](C[C@@H](C(=O)OC)C2=O)C1=O ZINC000012656243 348020775 /nfs/dbraw/zinc/02/07/75/348020775.db2.gz NVJWINZXUQDIDN-RBXMUDONSA-N 0 0 268.265 0.133 40 0 CCABRN Cn1c(CC2CCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013284680 348026596 /nfs/dbraw/zinc/02/65/96/348026596.db2.gz SULCDSJHCRJOLW-UHFFFAOYSA-N 0 0 276.340 0.703 40 0 CCABRN C[C@H]1CCCC[C@@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496169 348063599 /nfs/dbraw/zinc/06/35/99/348063599.db2.gz GKHUOBDFRYDDAG-JQWIXIFHSA-N 0 0 286.397 0.883 40 0 CCABRN CC1CCN(c2nc([C@H]3CC(=O)N(C)C3)cc(=O)[nH]2)CC1 ZINC000019497033 348063658 /nfs/dbraw/zinc/06/36/58/348063658.db2.gz HMKPCLQHYCQJKF-NSHDSACASA-N 0 0 290.367 0.952 40 0 CCABRN CCc1noc(C)c1C(=O)N1CCS(=O)(=O)CC1 ZINC000019521251 348064514 /nfs/dbraw/zinc/06/45/14/348064514.db2.gz WZRYWTPCVIGHMJ-UHFFFAOYSA-N 0 0 272.326 0.416 40 0 CCABRN CN(Cc1nc2ccccc2[nH]1)C(=O)Cc1nonc1N ZINC000019586301 348066061 /nfs/dbraw/zinc/06/60/61/348066061.db2.gz YQCHGDCNGXMPBL-UHFFFAOYSA-N 0 0 286.295 0.729 40 0 CCABRN CN1CCN(C(=O)COC(=O)c2cccnc2)CC1 ZINC000019720290 348068054 /nfs/dbraw/zinc/06/80/54/348068054.db2.gz BRHNOEVFSRAFGP-UHFFFAOYSA-N 0 0 263.297 0.012 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@@]2(C)C(=O)N(C)C)n1 ZINC000019746514 348068420 /nfs/dbraw/zinc/06/84/20/348068420.db2.gz QPKMXRZEXAKHTC-AWEZNQCLSA-N 0 0 278.356 0.986 40 0 CCABRN Cc1cc(NC(=O)CN2CCC[C@]2(C)C(=O)N(C)C)no1 ZINC000019746764 348069334 /nfs/dbraw/zinc/06/93/34/348069334.db2.gz VZFPMQMKFSNVDM-CQSZACIVSA-N 0 0 294.355 0.864 40 0 CCABRN CCn1c2ccc(S(=O)(=O)NC)cc2oc1=O ZINC000019936685 348073710 /nfs/dbraw/zinc/07/37/10/348073710.db2.gz MFWJXOCLEPDLOF-UHFFFAOYSA-N 0 0 256.283 0.523 40 0 CCABRN S=C(NCCN1CCOCC1)NCc1ccco1 ZINC000020097919 348077126 /nfs/dbraw/zinc/07/71/26/348077126.db2.gz NVCVPUSZGMLKMQ-UHFFFAOYSA-N 0 0 269.370 0.576 40 0 CCABRN Nc1nc(N2CCOCC2)nc2ncc3c(c12)CCCC3=O ZINC000020673722 348077907 /nfs/dbraw/zinc/07/79/07/348077907.db2.gz JFAOQOJRIDDDCA-UHFFFAOYSA-N 0 0 299.334 0.963 40 0 CCABRN Cc1cc(NCCO)cc(=O)n1C[C@@H]1CCCO1 ZINC000016790205 348050805 /nfs/dbraw/zinc/05/08/05/348050805.db2.gz NPYKQGAHKHEDGX-LBPRGKRZSA-N 0 0 252.314 0.740 40 0 CCABRN Cc1ccc(=O)n(CC(=O)NC[C@@H]2Cc3ccccc3O2)n1 ZINC000019131087 348058189 /nfs/dbraw/zinc/05/81/89/348058189.db2.gz AGCCKTNCPGWJFP-ZDUSSCGKSA-N 0 0 299.330 0.672 40 0 CCABRN O=C(CCn1cc(Cl)cn1)N[C@@H]1CCS(=O)(=O)C1 ZINC000027968941 348103937 /nfs/dbraw/zinc/10/39/37/348103937.db2.gz ZUQUADLVKWUFSY-SECBINFHSA-N 0 0 291.760 0.230 40 0 CCABRN COc1ccccc1NC(=O)C[C@H](NCC[NH3+])C(=O)[O-] ZINC000032573518 348135392 /nfs/dbraw/zinc/13/53/92/348135392.db2.gz QHQQCQNXCPFTSM-JTQLQIEISA-N 0 0 281.312 0.025 40 0 CCABRN COC(=O)CNC(=O)c1ccc(Cn2cccn2)o1 ZINC000032647871 348136800 /nfs/dbraw/zinc/13/68/00/348136800.db2.gz HBTVUWFIQXBTFQ-UHFFFAOYSA-N 0 0 263.253 0.427 40 0 CCABRN COc1ccc([C@@H]2CC(=O)N=C3NC=NN32)cc1OC ZINC000038200980 348226909 /nfs/dbraw/zinc/22/69/09/348226909.db2.gz WYGROJMZRDTENS-VIFPVBQESA-N 0 0 274.280 0.880 40 0 CCABRN O=C(Cn1nc2c3ccccc3ncn2c1=O)NC1CC1 ZINC000057467175 348610576 /nfs/dbraw/zinc/61/05/76/348610576.db2.gz DKBLFBWCUBJOPA-UHFFFAOYSA-N 0 0 283.291 0.323 40 0 CCABRN CCC(=O)NCCN1CCN(c2ncccn2)CC1 ZINC000057061615 348601637 /nfs/dbraw/zinc/60/16/37/348601637.db2.gz RUXVCJMWGYBVJR-UHFFFAOYSA-N 0 0 263.345 0.125 40 0 CCABRN CCOC(=O)[C@@H]1NCCN(Cc2ccccc2)C1=O ZINC000059246740 348637457 /nfs/dbraw/zinc/63/74/57/348637457.db2.gz UOGGRRXSCOBDRB-GFCCVEGCSA-N 0 0 262.309 0.550 40 0 CCABRN CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000064805792 348704489 /nfs/dbraw/zinc/70/44/89/348704489.db2.gz WAMNHAKKTLYHNX-QWRGUYRKSA-N 0 0 274.386 0.164 40 0 CCABRN OCCNc1nc(NCCO)nc(-c2ccccc2)n1 ZINC000071774387 348910734 /nfs/dbraw/zinc/91/07/34/348910734.db2.gz ASKIFABXIMMFPR-UHFFFAOYSA-N 0 0 275.312 0.347 40 0 CCABRN CC[C@@H](NC(=O)c1cnn(C)c1C)C(=O)N1CCOCC1 ZINC000084217336 349317670 /nfs/dbraw/zinc/31/76/70/349317670.db2.gz OWJHMIQGZZKHLD-GFCCVEGCSA-N 0 0 294.355 0.096 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2CCO[C@@H]21 ZINC000108525379 186221207 /nfs/dbraw/zinc/22/12/07/186221207.db2.gz IMSPBIPRUHJEQK-DMDPSCGWSA-N 0 0 294.376 0.653 40 0 CCABRN O=C(C1CCOCC1)N1CCC2(CCC(=O)NC2)CC1 ZINC000108531665 186222542 /nfs/dbraw/zinc/22/25/42/186222542.db2.gz MVXDZGNOZXPFBO-UHFFFAOYSA-N 0 0 280.368 0.932 40 0 CCABRN COC(C)(C)C(=O)Nc1ccc(OCC(N)=O)cc1 ZINC000170959009 350877014 /nfs/dbraw/zinc/87/70/14/350877014.db2.gz KYKOAZBIGJYSBX-UHFFFAOYSA-N 0 0 266.297 0.914 40 0 CCABRN O=C(NC1CN(C(=O)NCCn2cccn2)C1)C1CCC1 ZINC000188854918 351634639 /nfs/dbraw/zinc/63/46/39/351634639.db2.gz OLQWWSXZPIGRLT-UHFFFAOYSA-N 0 0 291.355 0.193 40 0 CCABRN CCCCS[C@@H]1CS(=O)(=O)C[C@H]1NC=O ZINC000217407271 351947998 /nfs/dbraw/zinc/94/79/98/351947998.db2.gz FQHYXCGGGGTMLQ-RKDXNWHRSA-N 0 0 251.373 0.431 40 0 CCABRN CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218600844 351959704 /nfs/dbraw/zinc/95/97/04/351959704.db2.gz FZYGAOKWAWJVEE-SGMGOOAPSA-N 0 0 297.376 0.932 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218628624 351960982 /nfs/dbraw/zinc/96/09/82/351960982.db2.gz FWZNBPRMJSJVHU-UMNHJUIQSA-N 0 0 287.312 0.508 40 0 CCABRN Cc1ccc(CN(CC(N)=O)S(C)(=O)=O)cc1 ZINC000223548102 351987634 /nfs/dbraw/zinc/98/76/34/351987634.db2.gz GWGLIJUXQRJIRP-UHFFFAOYSA-N 0 0 256.327 0.242 40 0 CCABRN COc1cc(NC(=S)NCCN2CCOCC2)ncn1 ZINC000225183631 352000905 /nfs/dbraw/zinc/00/09/05/352000905.db2.gz ISGKYJOPFMJPAB-UHFFFAOYSA-N 0 0 297.384 0.104 40 0 CCABRN COC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)n1 ZINC000225784219 352014880 /nfs/dbraw/zinc/01/48/80/352014880.db2.gz YLZVJOIVTHSZJI-UHFFFAOYSA-N 0 0 295.320 0.615 40 0 CCABRN Cc1cccc(CNC(=O)CN(C)S(=O)(=O)N(C)C)c1 ZINC000225959925 352018408 /nfs/dbraw/zinc/01/84/08/352018408.db2.gz JWJVHUJJOXUKEI-UHFFFAOYSA-N 0 0 299.396 0.349 40 0 CCABRN CN1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1 ZINC000243479867 352307930 /nfs/dbraw/zinc/30/79/30/352307930.db2.gz NNYYRBPADJUOLC-LBPRGKRZSA-N 0 0 254.355 0.935 40 0 CCABRN CO[C@@H]1Cn2nccc2CN(CC(=O)N2CCCC2)C1 ZINC000247839136 352425994 /nfs/dbraw/zinc/42/59/94/352425994.db2.gz KHCWXKOHHMWZRU-ZDUSSCGKSA-N 0 0 278.356 0.336 40 0 CCABRN Cc1nc([C@@H]2COCCN2)cc(N2CCC(O)CC2)n1 ZINC000257269378 352551541 /nfs/dbraw/zinc/55/15/41/352551541.db2.gz MPSGXARUBJQCJL-ZDUSSCGKSA-N 0 0 278.356 0.407 40 0 CCABRN O=C(Nc1cn[nH]c1)[C@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257208308 352551696 /nfs/dbraw/zinc/55/16/96/352551696.db2.gz BLOVVDURCKYTRT-CYBMUJFWSA-N 0 0 289.314 0.966 40 0 CCABRN Cn1ncc2c1ncnc2-n1ncc2c1ncnc2N ZINC000003852676 282848224 /nfs/dbraw/zinc/84/82/24/282848224.db2.gz AODWRCBKSKPVFN-UHFFFAOYSA-N 0 0 267.256 0.074 40 0 CCABRN CCCC(=O)N1CC2(C1)[C@@H](COCC)CCS2(=O)=O ZINC000306124590 354172771 /nfs/dbraw/zinc/17/27/71/354172771.db2.gz BTYUEHUWZUREQF-LLVKDONJSA-N 0 0 289.397 0.839 40 0 CCABRN CC[C@@H]1CN(C(=O)CCCCN2CCOCC2)C[C@H]1O ZINC000330510606 354387180 /nfs/dbraw/zinc/38/71/80/354387180.db2.gz QKXVCPMPTAYLSU-ZIAGYGMSSA-N 0 0 284.400 0.718 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NCc1cccc(C)c1 ZINC000175902715 188972165 /nfs/dbraw/zinc/97/21/65/188972165.db2.gz FVVMBMWLFBAYMS-UHFFFAOYSA-N 0 0 284.381 0.893 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@H](CNC(=O)COC)C1 ZINC000575402930 359042879 /nfs/dbraw/zinc/04/28/79/359042879.db2.gz DVFKLJBNJXUFKN-GFCCVEGCSA-N 0 0 294.355 0.329 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccncc1 ZINC000585276486 359258136 /nfs/dbraw/zinc/25/81/36/359258136.db2.gz PAUWWDKONJQJDF-CQSZACIVSA-N 0 0 277.324 0.578 40 0 CCABRN Cc1noc(C)c1CN1Cc2ncn(C)c2C[C@H]1CO ZINC000585094880 359245707 /nfs/dbraw/zinc/24/57/07/359245707.db2.gz RUPHDQAPVVZYKG-NSHDSACASA-N 0 0 276.340 0.944 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(C(=O)[C@H]1CCCS1)C2 ZINC000585094695 359245734 /nfs/dbraw/zinc/24/57/34/359245734.db2.gz HUVCRLBIEIZKMM-JOYOIKCWSA-N 0 0 281.381 0.561 40 0 CCABRN CCOCc1nnc2n1CCN(CC(=O)N(C)C)[C@@H]2C ZINC000585097028 359247719 /nfs/dbraw/zinc/24/77/19/359247719.db2.gz GRGOUHCINAMZPH-SNVBAGLBSA-N 0 0 281.360 0.279 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](CC(=O)N(C)C)C1 ZINC000585095386 359248265 /nfs/dbraw/zinc/24/82/65/359248265.db2.gz UAJODOWZGSWNCC-WXHSDQCUSA-N 0 0 290.367 0.901 40 0 CCABRN COC[C@H]1CCC[C@@]12CN(C(=O)C1CC(O)C1)CCO2 ZINC000585102560 359249014 /nfs/dbraw/zinc/24/90/14/359249014.db2.gz UGESWOPSHUOVHT-HNQLUHSGSA-N 0 0 283.368 0.801 40 0 CCABRN CNC(=O)C[C@H]1CN(Cc2cnn(C)c2)Cc2ccnn21 ZINC000585112448 359250043 /nfs/dbraw/zinc/25/00/43/359250043.db2.gz PVXNVFWFCDEBFH-ZDUSSCGKSA-N 0 0 288.355 0.310 40 0 CCABRN CS(=O)(=O)NCC[C@@H]1CN(CC2CC2)Cc2ccnn21 ZINC000585112225 359250151 /nfs/dbraw/zinc/25/01/51/359250151.db2.gz LPAMCQAAPATVRV-CYBMUJFWSA-N 0 0 298.412 0.589 40 0 CCABRN CNc1ncccc1C(=O)N1C[C@H](OC)[C@@H](CC(N)=O)C1 ZINC000585276697 359257733 /nfs/dbraw/zinc/25/77/33/359257733.db2.gz HIFUBERTUNFVMM-ONGXEEELSA-N 0 0 292.339 0.086 40 0 CCABRN O=C([O-])C[N@@H+]1CCO[C@@](CO)(Cc2cccc(F)c2)C1 ZINC000585276453 359258049 /nfs/dbraw/zinc/25/80/49/359258049.db2.gz OWNZZGQTTWIEOU-AWEZNQCLSA-N 0 0 283.299 0.516 40 0 CCABRN O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cccc(F)c1Cl ZINC000585286160 359260746 /nfs/dbraw/zinc/26/07/46/359260746.db2.gz VBHMMJFWKQFPOL-KKZNHRDASA-N 0 0 289.690 0.330 40 0 CCABRN CCOC(=O)N1CCN[C@H]1S[C@H]1CCS(=O)(=O)C1 ZINC000217357591 189708873 /nfs/dbraw/zinc/70/88/73/189708873.db2.gz CKROPFULTNULOB-DTWKUNHWSA-N 0 0 294.398 0.252 40 0 CCABRN O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CCSCC1 ZINC000217568051 189710827 /nfs/dbraw/zinc/71/08/27/189710827.db2.gz LESOBCUFEWKXRI-VIFPVBQESA-N 0 0 279.365 0.450 40 0 CCABRN COc1ncccc1OCC(=O)NC1CCOCC1 ZINC000330908033 203376606 /nfs/dbraw/zinc/37/66/06/203376606.db2.gz COLXVWWGVMWKKR-UHFFFAOYSA-N 0 0 266.297 0.764 40 0 CCABRN CCn1ncc(CNc2ccn(CCO)n2)c1F ZINC000256052972 190004380 /nfs/dbraw/zinc/00/43/80/190004380.db2.gz PKUANIMMPNMNIA-UHFFFAOYSA-N 0 0 253.281 0.843 40 0 CCABRN O=C(c1cccnn1)N1CCO[C@H](CCc2ccncn2)C1 ZINC000257200449 190010929 /nfs/dbraw/zinc/01/09/29/190010929.db2.gz ADJWGAJDBMWODX-CYBMUJFWSA-N 0 0 299.334 0.740 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CN(Cc3cc[nH]n3)CCO2)n1 ZINC000257210813 190012159 /nfs/dbraw/zinc/01/21/59/190012159.db2.gz BWHYMZXLYRAKNF-LLVKDONJSA-N 0 0 275.312 0.787 40 0 CCABRN CC(C)(C)c1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)[nH]n1 ZINC000257219448 190013645 /nfs/dbraw/zinc/01/36/45/190013645.db2.gz DGVFLXVUDDYDDN-CQSZACIVSA-N 0 0 294.355 0.424 40 0 CCABRN Cc1n[nH]c(C)c1CC(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257217802 190014138 /nfs/dbraw/zinc/01/41/38/190014138.db2.gz DAQZEYSJJQDXTA-UMVBOHGHSA-N 0 0 295.383 0.692 40 0 CCABRN CC(=O)N[C@H]1CCN(Cc2cnc(C)nc2)CC[C@@H]1O ZINC000257234641 190017417 /nfs/dbraw/zinc/01/74/17/190017417.db2.gz GUMPDKSYWRTNHD-KBPBESRZSA-N 0 0 278.356 0.246 40 0 CCABRN CC(C)C(=O)N[C@H]1CCN(Cc2c[nH]cn2)CC[C@@H]1O ZINC000257239803 190017611 /nfs/dbraw/zinc/01/76/11/190017611.db2.gz HQVITELYNTYWBH-STQMWFEESA-N 0 0 280.372 0.507 40 0 CCABRN CCn1cc(C(=O)N2CCOC[C@H]2c2cc[nH]n2)cn1 ZINC000257238716 190017731 /nfs/dbraw/zinc/01/77/31/190017731.db2.gz HMFRKYKDFLBGRL-LBPRGKRZSA-N 0 0 275.312 0.840 40 0 CCABRN C[N@H+](CCO)Cc1cnn(-c2ccccc2C(=O)[O-])c1 ZINC000257247377 190018985 /nfs/dbraw/zinc/01/89/85/190018985.db2.gz IYTPKTHLCYEHHT-UHFFFAOYSA-N 0 0 275.308 0.995 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2ccc(=O)[nH]n2)n1 ZINC000257246358 190019493 /nfs/dbraw/zinc/01/94/93/190019493.db2.gz ITTMUYKVVGMSMC-JTQLQIEISA-N 0 0 289.295 0.015 40 0 CCABRN CC(=O)N1CCN(C)C[C@H]1C(=O)Nc1ccccc1 ZINC000257248208 190020212 /nfs/dbraw/zinc/02/02/12/190020212.db2.gz JCQAYGQZYOTNTP-ZDUSSCGKSA-N 0 0 261.325 0.788 40 0 CCABRN Cc1nc([C@@H]2COCCN2Cc2nccn2C)cc(=O)[nH]1 ZINC000257262656 190022386 /nfs/dbraw/zinc/02/23/86/190022386.db2.gz LMGRUOOCKACQMY-LBPRGKRZSA-N 0 0 289.339 0.798 40 0 CCABRN O=C(NCc1ccnnc1)c1ccc(-n2cccn2)nc1 ZINC000257283693 190026535 /nfs/dbraw/zinc/02/65/35/190026535.db2.gz OZKLVSQTOUSUCE-UHFFFAOYSA-N 0 0 280.291 0.987 40 0 CCABRN CNc1nccnc1[C@H]1CN(Cc2cncn2C)CCO1 ZINC000257288244 190027040 /nfs/dbraw/zinc/02/70/40/190027040.db2.gz PTMJYZLDFFSMKC-GFCCVEGCSA-N 0 0 288.355 0.825 40 0 CCABRN CN(C(=O)CCCn1cccn1)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257273213 190024779 /nfs/dbraw/zinc/02/47/79/190024779.db2.gz NFSLEUSBYONJTO-UMVBOHGHSA-N 0 0 295.383 0.786 40 0 CCABRN O=C(c1ccnnc1)N1CCO[C@H](CCc2ccncn2)C1 ZINC000257309923 190031646 /nfs/dbraw/zinc/03/16/46/190031646.db2.gz UCXRUWKZZSUXNN-CQSZACIVSA-N 0 0 299.334 0.740 40 0 CCABRN O=S(=O)(c1cccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257288925 190027955 /nfs/dbraw/zinc/02/79/55/190027955.db2.gz PWGMSRIAPQZTRF-STQMWFEESA-N 0 0 298.364 0.386 40 0 CCABRN CC(=O)NC[C@]1(O)CCN(C(=O)CC2CCCC2)C[C@H]1O ZINC000257295891 190028125 /nfs/dbraw/zinc/02/81/25/190028125.db2.gz RAHULUBXIBUDLZ-UKRRQHHQSA-N 0 0 298.383 0.027 40 0 CCABRN Cc1nccc([C@@H]2CN(C(=O)Cn3cccn3)CCO2)n1 ZINC000257296604 190028509 /nfs/dbraw/zinc/02/85/09/190028509.db2.gz RDNGINYXWYBBBF-ZDUSSCGKSA-N 0 0 287.323 0.582 40 0 CCABRN CN(CCO)C(=O)c1cccnc1-c1cncn1C ZINC000257303365 190030046 /nfs/dbraw/zinc/03/00/46/190030046.db2.gz SGWYQDMNSXOKMD-UHFFFAOYSA-N 0 0 260.297 0.546 40 0 CCABRN CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cncnc1 ZINC000257301516 190030677 /nfs/dbraw/zinc/03/06/77/190030677.db2.gz RYVDUXGSVGERCD-HNNXBMFYSA-N 0 0 298.350 0.504 40 0 CCABRN Cc1nonc1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257306231 190031180 /nfs/dbraw/zinc/03/11/80/190031180.db2.gz STJRQUSDLQXNAH-AAEUAGOBSA-N 0 0 281.312 0.063 40 0 CCABRN Cc1ccnc([C@H]2CN(C(=O)c3ncccn3)CCO2)n1 ZINC000257307043 190031325 /nfs/dbraw/zinc/03/13/25/190031325.db2.gz SWZMTXOJEJXKTA-LLVKDONJSA-N 0 0 285.307 0.789 40 0 CCABRN CNc1cc([C@@H]2CCCN2S(=O)(=O)N(C)C)nc(C)n1 ZINC000257319997 190033278 /nfs/dbraw/zinc/03/32/78/190033278.db2.gz VUXOMNPNZISRJS-NSHDSACASA-N 0 0 299.400 0.770 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2ncc[nH]2)CCN1C(C)C ZINC000257333624 190035706 /nfs/dbraw/zinc/03/57/06/190035706.db2.gz YCILWJWWRPRPET-LLVKDONJSA-N 0 0 265.361 0.050 40 0 CCABRN O=C(c1cc[nH]n1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257337976 190036214 /nfs/dbraw/zinc/03/62/14/190036214.db2.gz YVGQNSWILIJNCJ-JQWIXIFHSA-N 0 0 251.286 0.166 40 0 CCABRN CCS(=O)(=O)N1CC[C@@]2(C[C@H](n3cnnc3)CO2)C1 ZINC000096219747 256827179 /nfs/dbraw/zinc/82/71/79/256827179.db2.gz YUJXBICQKZTQPO-WDEREUQCSA-N 0 0 286.357 0.034 40 0 CCABRN CC(=O)N1C(=O)C[C@]23c4ccccc4C(=O)N2CCCN13 ZINC000001590506 388754419 /nfs/dbraw/zinc/75/44/19/388754419.db2.gz FJFWJCUUVIJTDQ-HNNXBMFYSA-N 0 0 285.303 0.695 40 0 CCABRN O=c1cccnn1CCCNS(=O)(=O)c1cccs1 ZINC000023137441 388801457 /nfs/dbraw/zinc/80/14/57/388801457.db2.gz PRRANOFGTHKRJV-UHFFFAOYSA-N 0 0 299.377 0.673 40 0 CCABRN CCNC(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000024605962 388808616 /nfs/dbraw/zinc/80/86/16/388808616.db2.gz IRNPJVMGTVSPGU-UHFFFAOYSA-N 0 0 256.327 0.589 40 0 CCABRN O=C1CS[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005010691 388761546 /nfs/dbraw/zinc/76/15/46/388761546.db2.gz GORMOJVOQJPEOR-MNOVXSKESA-N 0 0 283.374 0.932 40 0 CCABRN CN(C)c1ccc(-c2n[nH]c3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005337959 388762455 /nfs/dbraw/zinc/76/24/55/388762455.db2.gz OFVIBANJDOYEHF-UHFFFAOYSA-N 0 0 299.334 0.693 40 0 CCABRN O=C(c1cc(C2CC2)n[nH]1)N1CCn2c(CO)nnc2C1 ZINC000012116249 388778355 /nfs/dbraw/zinc/77/83/55/388778355.db2.gz BBEJLZGQANQLHS-UHFFFAOYSA-N 0 0 288.311 0.027 40 0 CCABRN CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](O)C=C(CO)[C@@]2(O)CO ZINC000015147992 388789284 /nfs/dbraw/zinc/78/92/84/388789284.db2.gz HUZKUSWQRONLOJ-MXYBEHONSA-N 0 0 270.369 0.836 40 0 biogenic,in-vitro CCABRN COC(=O)c1ccc(C(=O)OC)c(NC(N)=O)c1 ZINC000032914686 388833161 /nfs/dbraw/zinc/83/31/61/388833161.db2.gz CLKQRKIWGOYDPK-UHFFFAOYSA-N 0 0 252.226 0.750 40 0 CCABRN CNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1 ZINC000072241793 388960654 /nfs/dbraw/zinc/96/06/54/388960654.db2.gz UJRBJCPSHZLPIW-NWDGAFQWSA-N 0 0 266.272 0.470 40 0 CCABRN CCOC[C@H]1Cn2nccc2CN(S(C)(=O)=O)C1 ZINC000096188953 389049079 /nfs/dbraw/zinc/04/90/79/389049079.db2.gz OVKZBFJZEWVZON-SNVBAGLBSA-N 0 0 273.358 0.311 40 0 CCABRN CN(C)Cc1cn2c(n1)CN([C@@H]1CCOC1)CC2 ZINC000096197173 389049903 /nfs/dbraw/zinc/04/99/03/389049903.db2.gz AKQGJLRIHUWRHN-GFCCVEGCSA-N 0 0 250.346 0.549 40 0 CCABRN CS(=O)(=O)N1CC[C@@]2(C[C@H](Oc3ncccn3)CO2)C1 ZINC000096218776 389054388 /nfs/dbraw/zinc/05/43/88/389054388.db2.gz SSYCGYMSJLNBJI-CMPLNLGQSA-N 0 0 299.352 0.048 40 0 CCABRN CCN1CC(=O)NC[C@]12CCN(C(=O)c1ccco1)C2 ZINC000096238263 389055649 /nfs/dbraw/zinc/05/56/49/389055649.db2.gz GIZDKYXXIXEYRT-AWEZNQCLSA-N 0 0 277.324 0.316 40 0 CCABRN CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)N(C)C)C[C@H]21 ZINC000096246400 389056187 /nfs/dbraw/zinc/05/61/87/389056187.db2.gz QLMZJLIKEGTWHY-GHMZBOCLSA-N 0 0 269.345 0.236 40 0 CCABRN COCCN1CCO[C@H]2CN(C(=O)c3cccs3)C[C@H]21 ZINC000096246453 389057016 /nfs/dbraw/zinc/05/70/16/389057016.db2.gz GGWNWCDGYCQHFT-NEPJUHHUSA-N 0 0 296.392 0.920 40 0 CCABRN Cc1nc(CN2C[C@@H]3[C@H](C2)OCCN3C)cs1 ZINC000096248674 389057269 /nfs/dbraw/zinc/05/72/69/389057269.db2.gz NXFBBUHPJYJERQ-NEPJUHHUSA-N 0 0 253.371 0.966 40 0 CCABRN CC(C)C(=O)N1C[C@@H]2[C@H](C1)OCCN2C[C@H]1CCCO1 ZINC000096246482 389057331 /nfs/dbraw/zinc/05/73/31/389057331.db2.gz KJPBJUFGNXRFGU-MCIONIFRSA-N 0 0 282.384 0.733 40 0 CCABRN CCOCC(=O)N1CCc2c(CN(C)C)n[nH]c2C1 ZINC000096255840 389057857 /nfs/dbraw/zinc/05/78/57/389057857.db2.gz VYWBTKNBNJUQHJ-UHFFFAOYSA-N 0 0 266.345 0.393 40 0 CCABRN COCc1nn(C)c2c1CCN(Cc1cnn(C)c1)C2 ZINC000096259892 389057965 /nfs/dbraw/zinc/05/79/65/389057965.db2.gz OMHMSJCNHBEXKK-UHFFFAOYSA-N 0 0 275.356 0.858 40 0 CCABRN CCS(=O)(=O)C[C@]1(C(C)(C)C)OC[C@@H](CO)O1 ZINC000096531899 389065456 /nfs/dbraw/zinc/06/54/56/389065456.db2.gz IXSFMRWOUUKAOH-KOLCDFICSA-N 0 0 266.359 0.571 40 0 CCABRN CCS(=O)(=O)C[C@]1(c2ccccc2)OC[C@H](CO)O1 ZINC000096531767 389065533 /nfs/dbraw/zinc/06/55/33/389065533.db2.gz VPAXKCPBZLDHCA-STQMWFEESA-N 0 0 286.349 0.682 40 0 CCABRN COC[C@H]1CN(Cc2ccncc2)Cc2nnn(C)c21 ZINC000096060616 389044976 /nfs/dbraw/zinc/04/49/76/389044976.db2.gz ISONKBMCYSKFFH-GFCCVEGCSA-N 0 0 273.340 0.956 40 0 CCABRN Cc1cccc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)n1 ZINC000108533810 389098191 /nfs/dbraw/zinc/09/81/91/389098191.db2.gz HFONVZVAROAEMR-KBPBESRZSA-N 0 0 275.352 0.935 40 0 CCABRN CS(=O)(=O)N1CCC[C@H]1c1ccnc2nccn21 ZINC000205685980 389129926 /nfs/dbraw/zinc/12/99/26/389129926.db2.gz NEDDLBFBXNJMNY-JTQLQIEISA-N 0 0 266.326 0.826 40 0 CCABRN CCCS(=O)(=O)N1CCOC[C@@H]1c1nc(C)c[nH]1 ZINC000205686170 389130307 /nfs/dbraw/zinc/13/03/07/389130307.db2.gz SFKDBPNFGWDFMY-SNVBAGLBSA-N 0 0 273.358 0.831 40 0 CCABRN CCNc1cc(-c2ccccn2)nc(NCCO)n1 ZINC000329057258 389149770 /nfs/dbraw/zinc/14/97/70/389149770.db2.gz VWPJAAFUNHNHLS-UHFFFAOYSA-N 0 0 259.313 0.218 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242701683 389202653 /nfs/dbraw/zinc/20/26/53/389202653.db2.gz WJUWMOHRWGGGEJ-BZPMIXESSA-N 0 0 297.376 0.925 40 0 CCABRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C[NH3+])cc1 ZINC000252515472 389265250 /nfs/dbraw/zinc/26/52/50/389265250.db2.gz KHRKXHRBEPVVQH-UTUOFQBUSA-N 0 0 254.355 0.162 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1cccnn1 ZINC000257311856 389269137 /nfs/dbraw/zinc/26/91/37/389269137.db2.gz ULHLQOMSOFTLAM-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1ccsc1 ZINC000257330484 389269827 /nfs/dbraw/zinc/26/98/27/389269827.db2.gz XOQALTHJUJITPK-JHJVBQTASA-N 0 0 296.392 0.702 40 0 CCABRN NC(=O)Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21 ZINC000408570385 389374689 /nfs/dbraw/zinc/37/46/89/389374689.db2.gz LHPVFENUCKAUIE-UHFFFAOYSA-N 0 0 299.330 0.932 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccccc2)C1=O ZINC000408549115 389374717 /nfs/dbraw/zinc/37/47/17/389374717.db2.gz PITNQPCPKAYQBE-JXMROGBWSA-N 0 0 260.249 0.752 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NCc1cccc(C)c1 ZINC000408708180 389375134 /nfs/dbraw/zinc/37/51/34/389375134.db2.gz VORZOXVNSXARKW-GFCCVEGCSA-N 0 0 264.325 0.498 40 0 CCABRN CNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C ZINC000408709222 389375620 /nfs/dbraw/zinc/37/56/20/389375620.db2.gz QAJOJRCKWRXZEJ-UHFFFAOYSA-N 0 0 263.297 0.509 40 0 CCABRN COCCNC(=O)c1cc2ccc(O)cc2oc1=O ZINC000408801770 389376976 /nfs/dbraw/zinc/37/69/76/389376976.db2.gz BMZGUBFJVNPFOC-UHFFFAOYSA-N 0 0 263.249 0.875 40 0 CCABRN CS(=O)(=O)Oc1ccccc1OS(C)(=O)=O ZINC000001603472 169723962 /nfs/dbraw/zinc/72/39/62/169723962.db2.gz DUTKQZIXCWCJHV-UHFFFAOYSA-N 0 0 266.296 0.363 40 0 CCABRN CN(C)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575422257 390839557 /nfs/dbraw/zinc/83/95/57/390839557.db2.gz UFCCCDDNEGPMEQ-QWHCGFSZSA-N 0 0 284.381 0.123 40 0 CCABRN CCOCC(=O)N1CCOC[C@H]1c1nc(C)c[nH]1 ZINC000257273785 286023072 /nfs/dbraw/zinc/02/30/72/286023072.db2.gz NIEDLAWDJDPFPU-JTQLQIEISA-N 0 0 253.302 0.655 40 0 CCABRN CCOC[C@@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 ZINC000217941782 286153484 /nfs/dbraw/zinc/15/34/84/286153484.db2.gz YNNRYNCZXLRKNJ-WCBMZHEXSA-N 0 0 265.400 0.893 40 0 CCABRN CN1CCN(NC(=O)c2c(F)cccc2F)CC1 ZINC000005675070 170126785 /nfs/dbraw/zinc/12/67/85/170126785.db2.gz ZLPROUNSRDJLBN-UHFFFAOYSA-N 0 0 255.268 0.857 40 0 CCABRN COC(=O)c1ccccc1NS(=O)(=O)N(C)C ZINC000005718157 170132846 /nfs/dbraw/zinc/13/28/46/170132846.db2.gz LGMXDTWSSHHBAQ-UHFFFAOYSA-N 0 0 258.299 0.692 40 0 CCABRN NS(=O)(=O)c1ccccc1NC(=O)c1ccncc1 ZINC000005772017 170139060 /nfs/dbraw/zinc/13/90/60/170139060.db2.gz ZAGQJTJJNBSRDE-UHFFFAOYSA-N 0 0 277.305 0.981 40 0 CCABRN CCOC(=O)C(=CN1CCNC1=S)C(=O)OCC ZINC000005828379 170144372 /nfs/dbraw/zinc/14/43/72/170144372.db2.gz ZJLNZPFAENSGCS-UHFFFAOYSA-N 0 0 272.326 0.187 40 0 CCABRN COc1ccc([C@@H](C)NC(=O)C(=O)NCCCO)cc1 ZINC000006468948 170203428 /nfs/dbraw/zinc/20/34/28/170203428.db2.gz OZEAYSLBABBHEY-SNVBAGLBSA-N 0 0 280.324 0.371 40 0 CCABRN COc1ccc(CNn2nnnc2N)c(OC)c1OC ZINC000007601144 170292187 /nfs/dbraw/zinc/29/21/87/170292187.db2.gz KRQSNHRCQDRYOB-UHFFFAOYSA-N 0 0 280.288 0.025 40 0 CCABRN CCOC(=O)C1=C(O)N=C2C1=NC(O)=C2C(=O)OCC ZINC000008616471 170342872 /nfs/dbraw/zinc/34/28/72/170342872.db2.gz BUUQJKGCGPBZFP-UHFFFAOYSA-N 0 0 280.236 0.561 40 0 CCABRN Cc1ccc(NC(=O)CCc2nnc(N)n2N)cc1 ZINC000008655308 170344356 /nfs/dbraw/zinc/34/43/56/170344356.db2.gz RSDJNYPZFSYAIB-UHFFFAOYSA-N 0 0 260.301 0.454 40 0 CCABRN COc1ccc(CNC(=O)[C@H](C)N2CCN(C)CC2)cc1 ZINC000022585756 171392476 /nfs/dbraw/zinc/39/24/76/171392476.db2.gz SVAGJNILYGQJNR-ZDUSSCGKSA-N 0 0 291.395 0.947 40 0 CCABRN O=C(CCOc1ccc(F)cc1)N1CCN(CCO)CC1 ZINC000035200354 172045271 /nfs/dbraw/zinc/04/52/71/172045271.db2.gz LLEYBIOBAKZVID-UHFFFAOYSA-N 0 0 296.342 0.731 40 0 CCABRN CC(C)OC(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040166651 174198213 /nfs/dbraw/zinc/19/82/13/174198213.db2.gz ISOSXGZYCYZKKJ-VIFPVBQESA-N 0 0 251.373 0.863 40 0 CCABRN CCCOC(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040166639 174198350 /nfs/dbraw/zinc/19/83/50/174198350.db2.gz IPTQMRNIFZECNZ-VIFPVBQESA-N 0 0 251.373 0.865 40 0 CCABRN CN(C)c1ccc(N)cc1C(=O)N1CCN(C)CC1 ZINC000040292220 174221705 /nfs/dbraw/zinc/22/17/05/174221705.db2.gz CWBZYTQGROKTDC-UHFFFAOYSA-N 0 0 262.357 0.722 40 0 CCABRN OCCCn1cc(I)cn1 ZINC000070678230 176001130 /nfs/dbraw/zinc/00/11/30/176001130.db2.gz XNFNCEUBHOFFMK-UHFFFAOYSA-N 0 0 252.055 0.870 40 0 CCABRN COCC(=O)N1CCC[C@H](c2cc(CO)n[nH]2)C1 ZINC000072357133 176376352 /nfs/dbraw/zinc/37/63/52/176376352.db2.gz JJMGXLYRILRGRW-VIFPVBQESA-N 0 0 253.302 0.254 40 0 CCABRN CC(=O)N1CCC[C@H](Cc2cnc(C(=O)N(C)C)cn2)C1 ZINC000072356750 176376387 /nfs/dbraw/zinc/37/63/87/176376387.db2.gz PMONZLUZIRPDTK-GFCCVEGCSA-N 0 0 290.367 0.979 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CCCN(CC(N)=O)C2)n1 ZINC000072361138 176377109 /nfs/dbraw/zinc/37/71/09/176377109.db2.gz HGAHXSHDRIJHJI-VIFPVBQESA-N 0 0 250.302 0.155 40 0 CCABRN COc1ccccc1[C@H]1CN(CCO)CCN1C ZINC000072366574 176381639 /nfs/dbraw/zinc/38/16/39/176381639.db2.gz VZAUDEDPWRTWOU-CYBMUJFWSA-N 0 0 250.342 0.976 40 0 CCABRN CC(C)N1CCN(Cc2ccncc2)C[C@@H]1C(N)=O ZINC000072367939 176382673 /nfs/dbraw/zinc/38/26/73/176382673.db2.gz VWQHRTKWTVGHPN-CYBMUJFWSA-N 0 0 262.357 0.462 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)COc2cccc(F)c2)CCO1 ZINC000072379733 176386749 /nfs/dbraw/zinc/38/67/49/176386749.db2.gz MYQBBJPZJCVSPB-CQSZACIVSA-N 0 0 296.298 0.307 40 0 CCABRN Cc1cc(C)nc([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000072385614 176390532 /nfs/dbraw/zinc/39/05/32/176390532.db2.gz YKLOTTQEKNMIGX-NSHDSACASA-N 0 0 299.334 0.806 40 0 CCABRN CC(=O)N1CC[C@H]1c1cc(NCC[S@@](C)=O)nc(C)n1 ZINC000072387640 176392509 /nfs/dbraw/zinc/39/25/09/176392509.db2.gz XFPXFBGCLNLNLM-YUNKPMOVSA-N 0 0 296.396 0.869 40 0 CCABRN O=C(NCCn1nnn(-c2ccccc2)c1=O)C1CCC1 ZINC000072389615 176393763 /nfs/dbraw/zinc/39/37/63/176393763.db2.gz JQJYJALTMMEGOF-UHFFFAOYSA-N 0 0 287.323 0.345 40 0 CCABRN O=C(C1CCC1)N1CCOC[C@H](Oc2cnccn2)C1 ZINC000077265803 177246383 /nfs/dbraw/zinc/24/63/83/177246383.db2.gz SOIJSHMWSSJTAU-GFCCVEGCSA-N 0 0 277.324 0.883 40 0 biogenic,in-vitro CCABRN Cc1ccc(S(=O)(=O)c2c(N)nc(N)nc2N)cc1 ZINC000004879361 544417674 /nfs/dbraw/zinc/41/76/74/544417674.db2.gz BKWUJHDOTNWYKJ-UHFFFAOYSA-N 0 0 279.325 0.364 40 0 CCABRN CC(C)=C1N=C2NC(=O)C[C@@H](C(=O)Nc3ccccc3)N2N1 ZINC000010152833 275866753 /nfs/dbraw/zinc/86/67/53/275866753.db2.gz RTMIWPMOBHYCDF-NSHDSACASA-N 0 0 299.334 0.941 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)c3cccnc3)C[C@@H]21 ZINC000108526393 278050216 /nfs/dbraw/zinc/05/02/16/278050216.db2.gz ZNHXBBKXGAJSQW-KBPBESRZSA-N 0 0 289.335 0.543 40 0 CCABRN CC(=O)N1CCO[C@@](C)(C(=O)NC2(C)CCC2)C1 ZINC000257302783 278050256 /nfs/dbraw/zinc/05/02/56/278050256.db2.gz SEKDDTLJFVFVEO-CYBMUJFWSA-N 0 0 254.330 0.683 40 0 CCABRN CC(=O)N1CCc2ncn(C)c2[C@@H]1C(=O)N1CCCC1 ZINC000096147190 278060980 /nfs/dbraw/zinc/06/09/80/278060980.db2.gz MPIQEBHURUCAAK-CYBMUJFWSA-N 0 0 276.340 0.488 40 0 CCABRN CC(=O)NCC(=O)N1CCC[C@@H]2[C@H]1CCCCN2C(C)=O ZINC000257236793 278092931 /nfs/dbraw/zinc/09/29/31/278092931.db2.gz HDUZMOWLPYHRNP-ZIAGYGMSSA-N 0 0 295.383 0.515 40 0 CCABRN CC(=O)N[C@H]1CCCC[C@@H]1[N@H+](CC(=O)[O-])C1CC1 ZINC000079405170 278176482 /nfs/dbraw/zinc/17/64/82/278176482.db2.gz GGNLZSJAXLXQDL-RYUDHWBXSA-N 0 0 254.330 0.983 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@@]2(C1)CNC1(COC1)CO2 ZINC000306145542 278409327 /nfs/dbraw/zinc/40/93/27/278409327.db2.gz IEGCIFBJESMTDP-AWEZNQCLSA-N 0 0 284.356 0.755 40 0 CCABRN CC(C)=CC(=O)N1CC[C@@H]2OCCN(C(C)=O)[C@H]2C1 ZINC000108525859 278658003 /nfs/dbraw/zinc/65/80/03/278658003.db2.gz DAVIOLJZTKVALV-STQMWFEESA-N 0 0 266.341 0.801 40 0 CCABRN CCOC(=O)[C@]1(N)[C@@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218248238 279629015 /nfs/dbraw/zinc/62/90/15/279629015.db2.gz UBFDHNFSAITZBH-OBJOEFQTSA-N 0 0 297.376 0.766 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CO)CO ZINC000218423738 280029009 /nfs/dbraw/zinc/02/90/09/280029009.db2.gz XSMADZFHMPUUBH-NWDGAFQWSA-N 0 0 288.340 0.697 40 0 CCABRN CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)[C@@H](O)[C@H]2O1 ZINC000004543887 281417341 /nfs/dbraw/zinc/41/73/41/281417341.db2.gz NFHXOQDPQIQPKT-JDVQERKKSA-N 0 0 260.286 0.377 40 0 CCABRN CC1=C2C(=C[C@](C)(CO)[C@H]2O)[C@H](O)[C@@](C)(O)C12CC2 ZINC000005341482 281667659 /nfs/dbraw/zinc/66/76/59/281667659.db2.gz WDLVHAUYFXIZMX-IGQOVBAYSA-N 0 0 266.337 0.508 40 0 CCABRN CN(C)C(=O)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096054027 288982425 /nfs/dbraw/zinc/98/24/25/288982425.db2.gz PHSFWPWFAAEPGN-PHIMTYICSA-N 0 0 261.329 0.526 40 0 CCABRN CN(C)C(=O)c1cnc2n1CCN([C@H]1CCOC1)C2 ZINC000247946940 289034724 /nfs/dbraw/zinc/03/47/24/289034724.db2.gz BBXTYIWVPANHDS-JTQLQIEISA-N 0 0 264.329 0.189 40 0 CCABRN COc1ccc([C@H](CC(N)=O)NS(C)(=O)=O)cc1 ZINC000225954299 295240045 /nfs/dbraw/zinc/24/00/45/295240045.db2.gz KMQDJTGRDZAGMI-JTQLQIEISA-N 0 0 272.326 0.161 40 0 CCABRN Nn1ccc2nc(N3CCSCC3)ncc2c1=O ZINC000040175450 295376332 /nfs/dbraw/zinc/37/63/32/295376332.db2.gz LHORTUQFGHJFKU-UHFFFAOYSA-N 0 0 263.326 0.059 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cncnc2)n1 ZINC000257328436 301024642 /nfs/dbraw/zinc/02/46/42/301024642.db2.gz XFQAQLDMKFFAJN-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN Cc1cc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2=O)nn1C ZINC000006787244 301331157 /nfs/dbraw/zinc/33/11/57/301331157.db2.gz NJSODCCAJXQACU-CBZSFBHOSA-N 0 0 261.281 0.395 40 0 CCABRN Cc1cc(=O)[nH]c([C@]2(C)CCCN2CC(N)=O)n1 ZINC000257237918 301375405 /nfs/dbraw/zinc/37/54/05/301375405.db2.gz HIUAKFDCFNCVMG-LBPRGKRZSA-N 0 0 250.302 0.287 40 0 CCABRN Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NS(C)(=O)=O ZINC000072321624 302222713 /nfs/dbraw/zinc/22/27/13/302222713.db2.gz HPBIHFVGKLXFER-FDYHWXHSSA-N 0 0 285.365 0.122 40 0 biogenic,in-vitro CCABRN Cc1cnn(CC(=O)N2CCOC[C@H]2c2nc(C)c[nH]2)c1 ZINC000257314035 302399494 /nfs/dbraw/zinc/39/94/94/302399494.db2.gz UVCADBVKJRTOPC-LBPRGKRZSA-N 0 0 289.339 0.823 40 0 CCABRN Cc1nc([C@H]2CCCCN2S(C)(=O)=O)cc(=O)[nH]1 ZINC000072381687 302640920 /nfs/dbraw/zinc/64/09/20/302640920.db2.gz NWRUVTHSZNMGTA-SNVBAGLBSA-N 0 0 271.342 0.565 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)CC[C@@H](O)CS1 ZINC000225799977 333182517 /nfs/dbraw/zinc/18/25/17/333182517.db2.gz NTPKKUXBLVXXDL-MRVPVSSYSA-N 0 0 262.327 0.739 40 0 CCABRN CCOC(=O)[C@H]1CN(c2ccccc2Cl)C(=O)C(=O)N1 ZINC000225794587 333182685 /nfs/dbraw/zinc/18/26/85/333182685.db2.gz VKDPPAHJYFBNLO-SECBINFHSA-N 0 0 296.710 0.735 40 0 CCABRN CCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000128063114 528084157 /nfs/dbraw/zinc/08/41/57/528084157.db2.gz RHUHCNGIGAYGHK-UHFFFAOYSA-N 0 0 270.354 0.584 40 0 CCABRN CCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O ZINC000223875845 528084896 /nfs/dbraw/zinc/08/48/96/528084896.db2.gz IUHBLTTUBIZGRP-UHFFFAOYSA-N 0 0 288.344 0.723 40 0 CCABRN CC(C)n1cc(N)c(C(=O)NC[C@H]2CCCO2)n1 ZINC000685936688 567103975 /nfs/dbraw/zinc/10/39/75/567103975.db2.gz QHCQWXHLJAESKP-SECBINFHSA-N 0 0 252.318 0.955 40 0 CCABRN O[C@@H]1C[C@H]2[C@H]3C[C@H](O)[C@@H]4[C@@H]3[C@H]3[C@@H]2[C@@H]1[C@@H]1C[C@H](O)[C@H]4[C@@H]13 ZINC000104290379 230393567 /nfs/dbraw/zinc/39/35/67/230393567.db2.gz XQXSPPJNMCEGCY-OAMJMKPZSA-N 0 0 262.349 0.483 40 0 CCABRN O=C1CO[C@@H]2CN(Cc3cccnc3)C[C@H]2N1CC1CC1 ZINC000096054260 185075830 /nfs/dbraw/zinc/07/58/30/185075830.db2.gz ZYYMIXUSKIAKGG-HUUCEWRRSA-N 0 0 287.363 0.903 40 0 CCABRN CC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2 ZINC000096084949 185091817 /nfs/dbraw/zinc/09/18/17/185091817.db2.gz ZZQKGKVOYYMOHN-UHFFFAOYSA-N 0 0 291.380 0.992 40 0 CCABRN c1cnn(Cc2nnc3n2CCCN(c2ncccn2)C3)c1 ZINC000096084780 185091852 /nfs/dbraw/zinc/09/18/52/185091852.db2.gz XWXXLWWMVQVCRK-UHFFFAOYSA-N 0 0 296.338 0.723 40 0 CCABRN CN(C)Cc1noc2c1CN(C(=O)c1cnccn1)CC2 ZINC000096084813 185091898 /nfs/dbraw/zinc/09/18/98/185091898.db2.gz YZEIKYZCANXURP-UHFFFAOYSA-N 0 0 287.323 0.725 40 0 CCABRN Cc1nc2c(c(NC3CC3)n1)CCN(C(=O)CCO)CC2 ZINC000096083918 185092396 /nfs/dbraw/zinc/09/23/96/185092396.db2.gz ICOBLJROKHUIQW-UHFFFAOYSA-N 0 0 290.367 0.669 40 0 CCABRN O=C(C1CC=CC1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107071 185099694 /nfs/dbraw/zinc/09/96/94/185099694.db2.gz QXYVBCJCVMNDPD-NEPJUHHUSA-N 0 0 264.325 0.316 40 0 CCABRN CN(Cc1cncnc1)[C@@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12 ZINC000096064588 349616623 /nfs/dbraw/zinc/61/66/23/349616623.db2.gz UPPKOOGIBZTVJY-UPJWGTAASA-N 0 0 291.355 0.219 40 0 CCABRN CNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113956612 349820482 /nfs/dbraw/zinc/82/04/82/349820482.db2.gz SKQLERIZLXUHKM-ZETCQYMHSA-N 0 0 292.307 0.865 40 0 CCABRN NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000085389711 179047670 /nfs/dbraw/zinc/04/76/70/179047670.db2.gz OJGZDWKMCYQIIE-UHFFFAOYSA-N 0 0 265.338 0.815 40 0 CCABRN O=C(Nc1nccs1)[C@@H]1CN(c2cncnc2)CCO1 ZINC000257242960 136594061 /nfs/dbraw/zinc/59/40/61/136594061.db2.gz IEXMYFJCHNAEGA-JTQLQIEISA-N 0 0 291.336 0.777 40 0 CCABRN CCCC(=O)N([C@@H](C)C(=O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000032641305 282559939 /nfs/dbraw/zinc/55/99/39/282559939.db2.gz GBKGIDYJKWQGTM-VHSXEESVSA-N 0 0 291.369 0.364 40 0 CCABRN Cc1n[nH]cc1CNC(=O)c1cnn2cccnc12 ZINC000343040129 137111329 /nfs/dbraw/zinc/11/13/29/137111329.db2.gz NWOCCLPYFUMOHG-UHFFFAOYSA-N 0 0 256.269 0.691 40 0 CCABRN O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=C[C@]2(CO)O1 ZINC000000111014 347938957 /nfs/dbraw/zinc/93/89/57/347938957.db2.gz PTRCHJYTVZWXFU-MCYUEQNJSA-N 0 0 289.262 0.631 40 0 CCABRN Cc1cc(NC(=O)CSc2nncn2N)no1 ZINC000001223049 347953433 /nfs/dbraw/zinc/95/34/33/347953433.db2.gz OQAJNXSMFNMQAL-UHFFFAOYSA-N 0 0 254.275 0.019 40 0 CCABRN C[C@@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1ccc(N)cc1 ZINC000001596754 347957834 /nfs/dbraw/zinc/95/78/34/347957834.db2.gz FCGKZYCWYCLLQN-NXEZZACHSA-N 0 0 288.369 0.021 40 0 CCABRN NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cnc2ccccc2c1 ZINC000001612711 347957869 /nfs/dbraw/zinc/95/78/69/347957869.db2.gz SMEWQUBQICFZMJ-YPMHNXCESA-N 0 0 285.303 0.296 40 0 CCABRN COC(=O)C1=[N+]([O-])c2ccccc2[C@H]1[C@@H](O)C(=O)OC ZINC000001590404 347958015 /nfs/dbraw/zinc/95/80/15/347958015.db2.gz CAIXDWSEGYEVLC-MWLCHTKSSA-N 0 0 279.248 0.074 40 0 CCABRN COc1cccc(NC(=O)C(=O)C2=CCCS2(=O)=O)c1 ZINC000001630087 347958689 /nfs/dbraw/zinc/95/86/89/347958689.db2.gz MESIDFREBTYVKL-NSHDSACASA-N 0 0 295.316 0.556 40 0 CCABRN CC(C)(C)C(=O)OCn1cnc2nc[n+]([O-])c(N)c21 ZINC000001635749 347958694 /nfs/dbraw/zinc/95/86/94/347958694.db2.gz DWEMRICIBXGBRL-UHFFFAOYSA-N 0 0 265.273 0.194 40 0 CCABRN O=C1C=CC(=O)N1c1ccc(O)c(N2C(=O)C=CC2=O)c1 ZINC000001681966 347959578 /nfs/dbraw/zinc/95/95/78/347959578.db2.gz DYAACMIJCPQJOE-UHFFFAOYSA-N 0 0 284.227 0.251 40 0 CCABRN O=C([O-])C[NH2+]CCN1CC(=O)N(c2ccccc2)C1=S ZINC000001743428 347962777 /nfs/dbraw/zinc/96/27/77/347962777.db2.gz UHGCJEDTICORNR-UHFFFAOYSA-N 0 0 293.348 0.294 40 0 CCABRN COC(=O)CN(C(C)=O)c1ccccc1C(=O)OC ZINC000001758395 347962945 /nfs/dbraw/zinc/96/29/45/347962945.db2.gz UAXPPKOGDZCDIV-UHFFFAOYSA-N 0 0 265.265 0.999 40 0 CCABRN COC(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C1 ZINC000002579372 347969893 /nfs/dbraw/zinc/96/98/93/347969893.db2.gz SSATZBUCOTXXGA-HLTSFMKQSA-N 0 0 259.302 0.824 40 0 CCABRN CCOC(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000000404844 347946439 /nfs/dbraw/zinc/94/64/39/347946439.db2.gz TYVSSPFEEBZLAP-OEIWMXHLSA-N 0 0 265.265 0.288 40 0 CCABRN O=S(=O)(c1cccc(-n2cnnn2)c1)N1CCCCC1 ZINC000000396009 347946823 /nfs/dbraw/zinc/94/68/23/347946823.db2.gz OISZJZKTDXBZPM-UHFFFAOYSA-N 0 0 293.352 0.837 40 0 CCABRN O=C(Cn1nnc(-c2cccnc2)n1)NC[C@H]1CCCO1 ZINC000000417051 347946884 /nfs/dbraw/zinc/94/68/84/347946884.db2.gz DACNBCBHORQUJG-LLVKDONJSA-N 0 0 288.311 0.030 40 0 CCABRN CCCn1nnc(NC(=S)NC(=O)C(C)C)n1 ZINC000000568957 347950440 /nfs/dbraw/zinc/95/04/40/347950440.db2.gz DEPLEWWECPDRPW-UHFFFAOYSA-N 0 0 256.335 0.552 40 0 CCABRN CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@]3(CO)OC[C@@H]2O1 ZINC000004582405 347997936 /nfs/dbraw/zinc/99/79/36/347997936.db2.gz PSSHGMIAIUYOJF-HAYRHPOISA-N 0 0 260.286 0.377 40 0 CCABRN CNC(=O)c1ccc(N2C(=O)c3cncnc3C2=O)cc1 ZINC000006452366 348004279 /nfs/dbraw/zinc/00/42/79/348004279.db2.gz FXSVKXTXZHMTJW-UHFFFAOYSA-N 0 0 282.259 0.637 40 0 CCABRN CNC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000006300253 348004710 /nfs/dbraw/zinc/00/47/10/348004710.db2.gz AOTMODJCOMTQJO-SNVBAGLBSA-N 0 0 270.354 0.896 40 0 CCABRN COCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O ZINC000006579945 348005581 /nfs/dbraw/zinc/00/55/81/348005581.db2.gz JZZWJQCIEHJCTD-UHFFFAOYSA-N 0 0 292.401 0.343 40 0 CCABRN COC(=O)COc1ccc(S(N)(=O)=O)cc1Cl ZINC000008092072 348010218 /nfs/dbraw/zinc/01/02/18/348010218.db2.gz ZUXAIGYIFLLVDF-UHFFFAOYSA-N 0 0 279.701 0.539 40 0 CCABRN C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000003096065 347977618 /nfs/dbraw/zinc/97/76/18/347977618.db2.gz GTCDECIWLAKLJP-WDEREUQCSA-N 0 0 262.309 0.537 40 0 CCABRN C[C@@H]1CCc2[nH]nc(C(=O)NCC[S@@](C)=O)c2C1 ZINC000019497095 348063627 /nfs/dbraw/zinc/06/36/27/348063627.db2.gz LZBMTGBBGKJVCW-CVJBHZAOSA-N 0 0 269.370 0.643 40 0 CCABRN Cn1ccc(NC(=O)CN2CCC[C@@H]2Cn2cccn2)n1 ZINC000019658886 348066588 /nfs/dbraw/zinc/06/65/88/348066588.db2.gz XTFCRCKTZOHWPO-GFCCVEGCSA-N 0 0 288.355 0.720 40 0 CCABRN Cc1ccn2cc(C(=O)NCCN3CCOCC3)nc2c1 ZINC000020081925 348076712 /nfs/dbraw/zinc/07/67/12/348076712.db2.gz UUZMGPHPJLBZIU-UHFFFAOYSA-N 0 0 288.351 0.705 40 0 CCABRN [NH3+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000015442597 348041302 /nfs/dbraw/zinc/04/13/02/348041302.db2.gz VPZVIGMHFDMXRW-QWRGUYRKSA-N 0 0 264.281 0.667 40 0 CCABRN O=C(/C=C\c1ccc(Cl)cc1)NC[C@@H](O)CO ZINC000016980312 348051854 /nfs/dbraw/zinc/05/18/54/348051854.db2.gz CJBXEOMUTIFZMI-ZTYXWKCZSA-N 0 0 255.701 0.823 40 0 CCABRN CC(=O)N[C@H](C(=O)c1ccccc1)N1CCOCC1 ZINC000027023828 348096488 /nfs/dbraw/zinc/09/64/88/348096488.db2.gz XCVDPJHIHJXEAW-AWEZNQCLSA-N 0 0 262.309 0.664 40 0 CCABRN CCNC(=O)CNS(=O)(=O)c1ccc(F)cc1 ZINC000035127745 348157674 /nfs/dbraw/zinc/15/76/74/348157674.db2.gz YDKBUTKSKTWJKM-UHFFFAOYSA-N 0 0 260.290 0.240 40 0 CCABRN CN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000037487587 348189715 /nfs/dbraw/zinc/18/97/15/348189715.db2.gz HMCBKQZSQXAHGE-RYUDHWBXSA-N 0 0 273.329 0.415 40 0 CCABRN CC(=O)OC[C@@H]1C=C[C@H](n2cnc3c2nc[nH]c3=O)O1 ZINC000038273739 348226942 /nfs/dbraw/zinc/22/69/42/348226942.db2.gz GPXQOAZINYNULZ-DTWKUNHWSA-N 0 0 276.252 0.136 40 0 CCABRN CCOC(=O)[C@@H]1C=c2c(ccc(OC)c2Br)=N1 ZINC000039583249 348229876 /nfs/dbraw/zinc/22/98/76/348229876.db2.gz GBRYIRDKAHJDMZ-VIFPVBQESA-N 0 0 298.136 0.803 40 0 CCABRN CC(=O)NC1CCN(CC(=O)Nc2nccs2)CC1 ZINC000050991271 348482726 /nfs/dbraw/zinc/48/27/26/348482726.db2.gz XJYONMUDEZEFAG-UHFFFAOYSA-N 0 0 282.369 0.682 40 0 CCABRN C[C@@H]([NH2+]Cc1cnc(N2CCCC2)nc1)C(=O)[O-] ZINC000062717839 348669082 /nfs/dbraw/zinc/66/90/82/348669082.db2.gz DUCCQYDCQLPMQX-SECBINFHSA-N 0 0 250.302 0.640 40 0 CCABRN CC[NH2+][C@@H](CC(=O)Nc1ccccc1O)C(=O)[O-] ZINC000065090332 348706627 /nfs/dbraw/zinc/70/66/27/348706627.db2.gz CCFMWSIWQIELPA-VIFPVBQESA-N 0 0 252.270 0.784 40 0 CCABRN Cc1nc(N)cc([C@@H]2CN(c3ncccn3)CCO2)n1 ZINC000072387709 348922219 /nfs/dbraw/zinc/92/22/19/348922219.db2.gz YLNFBAOKJQRSSQ-NSHDSACASA-N 0 0 272.312 0.735 40 0 CCABRN Cc1cccc(O[C@H]2COCCN(S(C)(=O)=O)C2)n1 ZINC000077265999 349104381 /nfs/dbraw/zinc/10/43/81/349104381.db2.gz WZFXSRDVZMSOMU-LLVKDONJSA-N 0 0 286.353 0.429 40 0 biogenic,in-vitro CCABRN C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@H](O)[C@H](C)O ZINC000105152887 186045270 /nfs/dbraw/zinc/04/52/70/186045270.db2.gz WEDIEMBZPFJDNC-XMDMPDKVSA-N 0 0 298.335 0.868 40 0 biogenic,in-vitro CCABRN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1NC(=O)OCc1ccccc1 ZINC000139841132 350448862 /nfs/dbraw/zinc/44/88/62/350448862.db2.gz VNCNZXSGXXEPGT-MNOVXSKESA-N 0 0 264.281 0.585 40 0 CCABRN CN(C)C(=O)N[C@@H]1[C@H]2CN(C(=O)c3ccno3)C[C@H]21 ZINC000107801992 186191167 /nfs/dbraw/zinc/19/11/67/186191167.db2.gz CBOONOHLSXFGEE-MBTKJCJQSA-N 0 0 264.285 0.016 40 0 CCABRN CN1CC[C@H](NC(=O)N[C@H]2c3ccccc3C[C@@H]2O)C1=O ZINC000163833967 350774374 /nfs/dbraw/zinc/77/43/74/350774374.db2.gz UWHMMYRXFSADEK-AVGNSLFASA-N 0 0 289.335 0.175 40 0 CCABRN COCCCNC(=O)c1c(O)nc2c(C)cccn2c1=O ZINC000164569011 350781164 /nfs/dbraw/zinc/78/11/64/350781164.db2.gz FPNOLLWPBFFEEY-UHFFFAOYSA-N 0 0 291.307 0.475 40 0 CCABRN O=CN(Cc1ccc2c(c1)OCO2)[C@H]1CCS(=O)(=O)C1 ZINC000217391368 351947713 /nfs/dbraw/zinc/94/77/13/351947713.db2.gz KIQBXZNYUISXGC-NSHDSACASA-N 0 0 297.332 0.561 40 0 CCABRN NC(=O)COc1ccc(C=C2SC(=O)NC2=O)cc1 ZINC000207056458 351926088 /nfs/dbraw/zinc/92/60/88/351926088.db2.gz LSXNPCHAGLNMDP-WEVVVXLNSA-N 0 0 278.289 0.875 40 0 CCABRN NC(=O)CN1CCO[C@H](COc2ccc(Cl)cc2)C1 ZINC000217485489 351948242 /nfs/dbraw/zinc/94/82/42/351948242.db2.gz PGUKUQOJEJYKMC-LBPRGKRZSA-N 0 0 284.743 0.905 40 0 CCABRN CCOC(=O)[C@@H]1[C@@H](OC)C(=O)N1Cc1ccccc1 ZINC000218278837 351956120 /nfs/dbraw/zinc/95/61/20/351956120.db2.gz GJBCJMXNQYZUNW-NWDGAFQWSA-N 0 0 263.293 0.976 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO ZINC000218423648 351958432 /nfs/dbraw/zinc/95/84/32/351958432.db2.gz XSMADZFHMPUUBH-NEPJUHHUSA-N 0 0 288.340 0.697 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218522372 351959134 /nfs/dbraw/zinc/95/91/34/351959134.db2.gz QSYZRGCBUDMZIR-WZRBSPASSA-N 0 0 283.349 0.678 40 0 CCABRN CSc1ncc(C[NH2+][C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761587 351962186 /nfs/dbraw/zinc/96/21/86/351962186.db2.gz AIQYEBRXQJNBJI-SNVBAGLBSA-N 0 0 293.352 0.707 40 0 CCABRN CCOC(=O)[C@H]1CN(c2ccccc2)C(=O)C(=O)N1 ZINC000225794297 352015124 /nfs/dbraw/zinc/01/51/24/352015124.db2.gz RMILJBGPRGVPBL-SNVBAGLBSA-N 0 0 262.265 0.081 40 0 CCABRN CCOC(=O)CN1[C@H]2C[C@@H](O)C[C@@H]1C[C@H](C(=O)OCC)C2 ZINC000245224406 352316618 /nfs/dbraw/zinc/31/66/18/352316618.db2.gz WCDRGGYHUBTALP-CZWJUEIWSA-N 0 0 299.367 0.717 40 0 CCABRN CO[C@H]1CCOC2(CN(C(=O)c3ncccn3)C2)C1 ZINC000247938869 352427163 /nfs/dbraw/zinc/42/71/63/352427163.db2.gz HRNCVOSBSURVRF-JTQLQIEISA-N 0 0 263.297 0.497 40 0 CCABRN CN1Cc2ccnn2C[C@@H](CNC(=O)c2cscn2)C1 ZINC000248103276 352431362 /nfs/dbraw/zinc/43/13/62/352431362.db2.gz FHKMMJUPYUJYBI-JTQLQIEISA-N 0 0 291.380 0.831 40 0 CCABRN CN(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000250247463 352503615 /nfs/dbraw/zinc/50/36/15/352503615.db2.gz UKVDFIWLZCWQAA-NWDGAFQWSA-N 0 0 289.784 0.930 40 0 CCABRN CO[C@H]1CN(S(=O)(=O)N(C)C)CC[C@@]12CCCO2 ZINC000257220900 352551823 /nfs/dbraw/zinc/55/18/23/352551823.db2.gz DMSKKRWDHNPKPT-QWRGUYRKSA-N 0 0 278.374 0.063 40 0 CCABRN CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)CC1CC1 ZINC000257313242 352552656 /nfs/dbraw/zinc/55/26/56/352552656.db2.gz URNSPPKHWROUJN-HNNXBMFYSA-N 0 0 288.351 0.840 40 0 CCABRN COCC[C@H]1COCCN1C[C@@H]1CCCS(=O)(=O)C1 ZINC000329575165 354258271 /nfs/dbraw/zinc/25/82/71/354258271.db2.gz AZTQDTWGIIOEOC-STQMWFEESA-N 0 0 291.413 0.549 40 0 CCABRN CCCCN(Cc1cn(C)nn1)[C@@H]1CCS(=O)(=O)C1 ZINC000330365102 354327252 /nfs/dbraw/zinc/32/72/52/354327252.db2.gz FSISVIQLZKBZMQ-GFCCVEGCSA-N 0 0 286.401 0.604 40 0 CCABRN O=C(COCC1CC1)N1CCOC[C@@H]1c1ncon1 ZINC000329246750 202250485 /nfs/dbraw/zinc/25/04/85/202250485.db2.gz RHNXYAOHKFCBCE-SNVBAGLBSA-N 0 0 267.285 0.396 40 0 CCABRN COC[C@@H]1Cc2c(ncn2C)CN1C(=O)c1cc(C)no1 ZINC000585094781 359245646 /nfs/dbraw/zinc/24/56/46/359245646.db2.gz MOVHCRUXHCKFHJ-JTQLQIEISA-N 0 0 290.323 0.930 40 0 CCABRN Cc1cncc(C(=O)N2Cc3ncn(C)c3C[C@H]2CO)c1 ZINC000585094592 359246646 /nfs/dbraw/zinc/24/66/46/359246646.db2.gz DDPNYIXKABIMEJ-LBPRGKRZSA-N 0 0 286.335 0.683 40 0 CCABRN COC[C@H]1Cc2c(ncn2C)CN1C(=O)c1ccn(C)n1 ZINC000585094966 359248507 /nfs/dbraw/zinc/24/85/07/359248507.db2.gz XNCNOGZUASARHT-SNVBAGLBSA-N 0 0 289.339 0.367 40 0 CCABRN CNC(=O)[C@@H]1COC2(CN(C(C)C)C2)CN1CC1CC1 ZINC000585109207 359249340 /nfs/dbraw/zinc/24/93/40/359249340.db2.gz CWGKWGREUNTIRP-ZDUSSCGKSA-N 0 0 281.400 0.306 40 0 CCABRN CNC(=O)C[C@@H]1CN(c2cnccn2)C[C@@H]1OC ZINC000585277416 359259499 /nfs/dbraw/zinc/25/94/99/359259499.db2.gz WFXLKJGANOJJHX-ZJUUUORDSA-N 0 0 250.302 0.064 40 0 CCABRN Cn1cnc(C(=O)N2CC[C@H]3[C@H]2CC(=O)N3CC2CC2)n1 ZINC000585107665 359249611 /nfs/dbraw/zinc/24/96/11/359249611.db2.gz NGHMYXQOULOJDN-WDEREUQCSA-N 0 0 289.339 0.041 40 0 CCABRN CS(=O)(=O)NC[C@H]1CN(C2CCCC2)Cc2ccnn21 ZINC000585111783 359250001 /nfs/dbraw/zinc/25/00/01/359250001.db2.gz HCQCLOLFQJDAGT-ZDUSSCGKSA-N 0 0 298.412 0.732 40 0 CCABRN CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cc[nH]n1 ZINC000585275265 359256359 /nfs/dbraw/zinc/25/63/59/359256359.db2.gz BMQOKGPFWCPPID-RYUDHWBXSA-N 0 0 294.355 0.556 40 0 CCABRN CCCn1ccnc1CN1C[C@H](O)[C@@H](CC(=O)NC)C1 ZINC000585276732 359257847 /nfs/dbraw/zinc/25/78/47/359257847.db2.gz HXSLWQCZSLCMEU-RYUDHWBXSA-N 0 0 280.372 0.222 40 0 CCABRN CCc1cc(C(=O)N2CC[C@@H](OC)[C@H](CC(N)=O)C2)no1 ZINC000585276336 359257975 /nfs/dbraw/zinc/25/79/75/359257975.db2.gz IHUWFWFLQXQLLW-BXKDBHETSA-N 0 0 295.339 0.590 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc(F)c(C)c2)[C@@H]1O ZINC000585286968 359260774 /nfs/dbraw/zinc/26/07/74/359260774.db2.gz PJXWIWPTLGBNDB-MCIONIFRSA-N 0 0 297.326 0.981 40 0 CCABRN O=C(c1ccnnc1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585289975 359262045 /nfs/dbraw/zinc/26/20/45/359262045.db2.gz YKINTKKFUDEICD-CYBMUJFWSA-N 0 0 261.281 0.441 40 0 CCABRN O=C(c1ncccn1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585288527 359262144 /nfs/dbraw/zinc/26/21/44/359262144.db2.gz CYTWMFMQMCUINZ-ZDUSSCGKSA-N 0 0 261.281 0.441 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)Cc2cncc(C)c2)[C@@H]1O ZINC000585292095 359263445 /nfs/dbraw/zinc/26/34/45/359263445.db2.gz WXYGCVATDJZQKB-MCIONIFRSA-N 0 0 266.341 0.597 40 0 CCABRN Cc1n[nH]c(C)c1CC(=O)N1C[C@@H]2C[C@@H](O)C[C@@H]2C1 ZINC000257200840 190010460 /nfs/dbraw/zinc/01/04/60/190010460.db2.gz AFBWBAAKNMBDBW-GDNZZTSVSA-N 0 0 263.341 0.798 40 0 CCABRN O=C(CCCn1cccn1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257201386 190011091 /nfs/dbraw/zinc/01/10/91/190011091.db2.gz AHMIYRUOMSPHOP-ZFWWWQNUSA-N 0 0 293.367 0.806 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2cscn2)[C@H]1O ZINC000257214721 190013009 /nfs/dbraw/zinc/01/30/09/190013009.db2.gz CNERBXJIPWFMFI-SZEHBUNVSA-N 0 0 256.327 0.801 40 0 CCABRN Cc1cccnc1C(=O)N1CCO[C@H](c2nccnc2N)C1 ZINC000257219912 190013702 /nfs/dbraw/zinc/01/37/02/190013702.db2.gz DIUUNAYVPPDINV-NSHDSACASA-N 0 0 299.334 0.976 40 0 CCABRN Cc1c[nH]c([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 ZINC000257231564 190016184 /nfs/dbraw/zinc/01/61/84/190016184.db2.gz GHGMLSMKHGDFMV-SNVBAGLBSA-N 0 0 297.340 0.203 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(Cc2cncnc2)CCO1 ZINC000257223503 190014754 /nfs/dbraw/zinc/01/47/54/190014754.db2.gz DXQCOWWZKURBAK-CYBMUJFWSA-N 0 0 264.329 0.156 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@@H]1c1ccncn1 ZINC000257237436 190018026 /nfs/dbraw/zinc/01/80/26/190018026.db2.gz HGLOIPPKCCVETA-SNVBAGLBSA-N 0 0 256.331 0.420 40 0 CCABRN CO[C@H]1CN(C(=O)c2cn(C)cn2)C[C@@]12CCCO2 ZINC000257271257 190023770 /nfs/dbraw/zinc/02/37/70/190023770.db2.gz MXONHBAXQWYLGM-AAEUAGOBSA-N 0 0 265.313 0.440 40 0 CCABRN O=C(c1ccncn1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257259793 190022221 /nfs/dbraw/zinc/02/22/21/190022221.db2.gz LAAZGGLQLGKFHA-AAEUAGOBSA-N 0 0 263.297 0.233 40 0 CCABRN CCS(=O)(=O)N1CC(c2ccnc(N(C)C)n2)C1 ZINC000257279502 190025581 /nfs/dbraw/zinc/02/55/81/190025581.db2.gz OGXYBGPKHUOAEZ-UHFFFAOYSA-N 0 0 270.358 0.292 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2csc(C)n2)CCN1C(C)=O ZINC000257281084 190026386 /nfs/dbraw/zinc/02/63/86/190026386.db2.gz ONNLTPLVSKRWKB-GFCCVEGCSA-N 0 0 296.396 0.230 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(C2CCOCC2)C1 ZINC000257286613 190027186 /nfs/dbraw/zinc/02/71/86/190027186.db2.gz PMFRMOOYDDLLPL-JTQLQIEISA-N 0 0 299.396 0.782 40 0 CCABRN CN(Cc1nnc([C@H]2CCCCN2)o1)S(C)(=O)=O ZINC000257299981 190029246 /nfs/dbraw/zinc/02/92/46/190029246.db2.gz RSKHBTQRQDLRQY-MRVPVSSYSA-N 0 0 274.346 0.276 40 0 CCABRN CCCn1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 ZINC000257303764 190030595 /nfs/dbraw/zinc/03/05/95/190030595.db2.gz SIPUZLWLULBQRM-YUSALJHKSA-N 0 0 267.329 0.297 40 0 CCABRN Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257307630 190031075 /nfs/dbraw/zinc/03/10/75/190031075.db2.gz SZOKHOMGUBACDF-UMVBOHGHSA-N 0 0 295.383 0.360 40 0 CCABRN O=C(c1cnco1)N1CCO[C@@H](c2cnccn2)C1 ZINC000257339425 190037053 /nfs/dbraw/zinc/03/70/53/190037053.db2.gz ZBRGPUFIMSMRKQ-LLVKDONJSA-N 0 0 260.253 0.678 40 0 CCABRN Cc1cc(C)n(CC(=O)N2CCOC[C@H]2c2cc[nH]n2)n1 ZINC000257343181 190037952 /nfs/dbraw/zinc/03/79/52/190037952.db2.gz ZRVBKOFULPINSR-ZDUSSCGKSA-N 0 0 289.339 0.823 40 0 CCABRN OCCOCCOCCOCCOCC(F)(F)F ZINC000258839852 190038258 /nfs/dbraw/zinc/03/82/58/190038258.db2.gz WRLCZARSFIXUQS-UHFFFAOYSA-N 0 0 276.251 0.607 40 0 CCABRN COC(=O)c1ccc(NC(=O)Cn2cncn2)cc1 ZINC000000411830 169634170 /nfs/dbraw/zinc/63/41/70/169634170.db2.gz AUEFRDJNTGQAJO-UHFFFAOYSA-N 0 0 260.253 0.703 40 0 CCABRN C[C@@H]1CCCC[C@@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O ZINC000255187497 296328346 /nfs/dbraw/zinc/32/83/46/296328346.db2.gz DXWJREUBDPNGAF-NXEZZACHSA-N 0 0 281.360 0.011 40 0 CCABRN O=C(N[C@]12CS[C@H]([C@@H]1O)[C@H](O)CC2)c1ccccc1 ZINC000004610617 184532007 /nfs/dbraw/zinc/53/20/07/184532007.db2.gz TWFRZCLIGNYBCR-OWTLIXCDSA-N 0 0 279.361 0.786 40 0 CCABRN COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2c1ncccn1 ZINC000096056494 285004428 /nfs/dbraw/zinc/00/44/28/285004428.db2.gz XOMIOCQVAGQQIM-NEPJUHHUSA-N 0 0 276.340 0.693 40 0 CCABRN Cn1nnc(Cn2cc(CCO)c(C(F)(F)F)n2)n1 ZINC000289355273 197309149 /nfs/dbraw/zinc/30/91/49/197309149.db2.gz HWQAYWWORKDDJF-UHFFFAOYSA-N 0 0 276.222 0.009 40 0 CCABRN O=C(CCO)N1CC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1 ZINC000096220131 256827302 /nfs/dbraw/zinc/82/73/02/256827302.db2.gz QOWVANHBLUYTBR-RISCZKNCSA-N 0 0 292.339 0.031 40 0 CCABRN COc1cc2c(cc1OC)C(=O)[C@]1(CO)COC(=O)[C@H]1C2 ZINC000001595154 388754310 /nfs/dbraw/zinc/75/43/10/388754310.db2.gz RLDUUEZSGHTTAF-MEBBXXQBSA-N 0 0 292.287 0.594 40 0 CCABRN Nc1nc(=O)n([C@@H]2CCCO2)cc1Br ZINC000004994307 388761730 /nfs/dbraw/zinc/76/17/30/388761730.db2.gz MLCGLOWNMBQPKQ-LURJTMIESA-N 0 0 260.091 0.897 40 0 CCABRN COCCNC(=O)c1cccc(NS(C)(=O)=O)c1C ZINC000010331378 388768396 /nfs/dbraw/zinc/76/83/96/388768396.db2.gz ZZJQVSOBXNKXQH-UHFFFAOYSA-N 0 0 286.353 0.743 40 0 CCABRN CC(=O)N1CCN(c2ccc(-n3cnnc3)cc2)CC1 ZINC000045957325 388875050 /nfs/dbraw/zinc/87/50/50/388875050.db2.gz VWTRRWLKZSYAGU-UHFFFAOYSA-N 0 0 271.324 0.936 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)COc2ccccc2F)CCO1 ZINC000072378234 388961201 /nfs/dbraw/zinc/96/12/01/388961201.db2.gz AFULVHHBZSQEPQ-AWEZNQCLSA-N 0 0 296.298 0.307 40 0 CCABRN O=C(NC1CCC1)[C@H]1CN(c2ncccn2)CCO1 ZINC000072379367 388961813 /nfs/dbraw/zinc/96/18/13/388961813.db2.gz RDDIQEOIPFAZBS-LLVKDONJSA-N 0 0 262.313 0.351 40 0 CCABRN N[C@@H](c1noc(CN2CCOCC2)n1)c1ccccc1 ZINC000070453756 388955406 /nfs/dbraw/zinc/95/54/06/388955406.db2.gz NETDPSUVYNXLGR-CYBMUJFWSA-N 0 0 274.324 0.950 40 0 CCABRN CC(C)(C)OC(=O)NC[C@@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000079410398 388995989 /nfs/dbraw/zinc/99/59/89/388995989.db2.gz RIVQSUHFJYLXDU-VIFPVBQESA-N 0 0 258.318 0.918 40 0 CCABRN CO[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2COC[C@H]12 ZINC000096184968 389048144 /nfs/dbraw/zinc/04/81/44/389048144.db2.gz DXCJFZIRUBMLNX-XQQFMLRXSA-N 0 0 283.349 0.721 40 0 CCABRN Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@H]2CC(=O)N3C)c1 ZINC000096183762 389048258 /nfs/dbraw/zinc/04/82/58/389048258.db2.gz UPTQYKJEXUNTBA-QWHCGFSZSA-N 0 0 294.376 0.989 40 0 CCABRN CCOC[C@@H]1Cn2nccc2CN(S(=O)(=O)C2CC2)C1 ZINC000096188954 389049039 /nfs/dbraw/zinc/04/90/39/389049039.db2.gz SCNNZOKVCIDPOU-NSHDSACASA-N 0 0 299.396 0.844 40 0 CCABRN O=C(Cc1cccs1)NC[C@H]1Cn2nncc2CO1 ZINC000096199136 389050797 /nfs/dbraw/zinc/05/07/97/389050797.db2.gz LSERZKDLABBOAU-JTQLQIEISA-N 0 0 278.337 0.597 40 0 CCABRN Cc1ccc(N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)nn1 ZINC000096200572 389051059 /nfs/dbraw/zinc/05/10/59/389051059.db2.gz CAKGBGHXAOVDHA-STQMWFEESA-N 0 0 273.340 0.701 40 0 CCABRN CN1CCO[C@@]2(C1)COCCN(C(=O)c1cccnc1)C2 ZINC000096228931 389054462 /nfs/dbraw/zinc/05/44/62/389054462.db2.gz ADGNRRMZJAXDGL-OAHLLOKOSA-N 0 0 291.351 0.255 40 0 CCABRN Cc1cnc(N2C[C@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)nc1 ZINC000096246355 389056521 /nfs/dbraw/zinc/05/65/21/389056521.db2.gz GLBDDLQOFBARMY-CHWSQXEVSA-N 0 0 288.351 0.611 40 0 CCABRN O=C(c1ccno1)N1CC[C@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000096245881 389056545 /nfs/dbraw/zinc/05/65/45/389056545.db2.gz ZPZSJVAEMQHXCK-QWRGUYRKSA-N 0 0 275.308 0.900 40 0 CCABRN CS(=O)(=O)N1C[C@@H]2C[C@]2(NC(=O)c2ccco2)C1 ZINC000096248949 389056993 /nfs/dbraw/zinc/05/69/93/389056993.db2.gz KGIQZECTFZOBNS-KWQFWETISA-N 0 0 270.310 0.043 40 0 CCABRN COCC(=O)N1CCCn2nnc(Cn3cccc3)c2C1 ZINC000096259513 389057960 /nfs/dbraw/zinc/05/79/60/389057960.db2.gz BXTQULAWVNVFGN-UHFFFAOYSA-N 0 0 289.339 0.507 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccccc1F ZINC000096525242 389064751 /nfs/dbraw/zinc/06/47/51/389064751.db2.gz OTOXCZPXHIRPDD-MNOVXSKESA-N 0 0 261.318 0.621 40 0 CCABRN CC(=O)C(C(=O)NC[C@@H]1CCCO1)=C1NCCN1 ZINC000103593953 389078479 /nfs/dbraw/zinc/07/84/79/389078479.db2.gz VIILOWJLOGETEW-CUQRQBARSA-N 0 0 253.302 0.115 40 0 CCABRN CCOC(=O)[C@H]1NC(=O)CC12CN(C(=O)OC(C)(C)C)C2 ZINC000095698568 389042183 /nfs/dbraw/zinc/04/21/83/389042183.db2.gz HVOJRYNWIYULON-SNVBAGLBSA-N 0 0 298.339 0.675 40 0 CCABRN CNC(=O)N1C[C@H]2C[C@@H](C(=O)NCC(C)C)[C@@H](C1)O2 ZINC000107263618 389096136 /nfs/dbraw/zinc/09/61/36/389096136.db2.gz BPKAOIFNLFMHJF-GMTAPVOTSA-N 0 0 269.345 0.187 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242463751 389202139 /nfs/dbraw/zinc/20/21/39/389202139.db2.gz DIXPNMYYHODTFO-UMNHJUIQSA-N 0 0 287.312 0.366 40 0 CCABRN Cc1ccc(S(=O)(=O)Cc2noc(CN)n2)cc1 ZINC000248017465 389243993 /nfs/dbraw/zinc/24/39/93/389243993.db2.gz LEJKMBNFDMVOIQ-UHFFFAOYSA-N 0 0 267.310 0.811 40 0 CCABRN C[C@@H]1C(=O)N(c2cnn(CC(F)F)c2)C(=O)N1C ZINC000348575588 389383423 /nfs/dbraw/zinc/38/34/23/389383423.db2.gz CETPSPVFXOLMFZ-ZCFIWIBFSA-N 0 0 258.228 0.935 40 0 CCABRN Cc1ccccc1C(=O)NC(=S)Nc1nnn(C)n1 ZINC000000558145 169667921 /nfs/dbraw/zinc/66/79/21/169667921.db2.gz GONGURKUZRWNLU-UHFFFAOYSA-N 0 0 276.325 0.645 40 0 CCABRN CCn1nnnc1SCC(=O)N1CCCCC1 ZINC000001357421 169696225 /nfs/dbraw/zinc/69/62/25/169696225.db2.gz VJSJODMPXCRNHP-UHFFFAOYSA-N 0 0 255.347 0.798 40 0 CCABRN CCOCC(=O)N1C[C@@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093279 390357114 /nfs/dbraw/zinc/35/71/14/390357114.db2.gz NEMYPJIDGVFHAP-LLVKDONJSA-N 0 0 276.283 0.397 40 0 CCABRN O=S1(=O)CC[C@@H](CN[C@@H]2Nc3ccccc3NO2)C1 ZINC000575422654 390840077 /nfs/dbraw/zinc/84/00/77/390840077.db2.gz VTFOCNMTULGKSA-JOYOIKCWSA-N 0 0 283.353 0.764 40 0 CCABRN O=S1(=O)C[C@H]2NC(=S)N(c3cccc(O)c3)[C@@H]2C1 ZINC000012139631 296493502 /nfs/dbraw/zinc/49/35/02/296493502.db2.gz YFZQFRADKUKLJL-NXEZZACHSA-N 0 0 284.362 0.252 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2c1nccs1 ZINC000012175464 296493813 /nfs/dbraw/zinc/49/38/13/296493813.db2.gz OAEKVIRRDOZMIG-RITPCOANSA-N 0 0 275.380 0.003 40 0 CCABRN Cc1cc2oc(=O)cc(N3CCOCC3)c2c(=O)o1 ZINC000001734725 292026747 /nfs/dbraw/zinc/02/67/47/292026747.db2.gz VDWAJEKCAVLBCT-UHFFFAOYSA-N 0 0 263.249 0.891 40 0 CCABRN Cc1ccc(C)c(-n2ncc3c2ncn(N)c3=O)c1 ZINC000085397892 292083007 /nfs/dbraw/zinc/08/30/07/292083007.db2.gz BNNPTBCWABJFCI-UHFFFAOYSA-N 0 0 255.281 0.913 40 0 CCABRN Cn1cc(C(=O)N2CCC(C)(C(N)=O)CC2)cn1 ZINC000205675117 397431320 /nfs/dbraw/zinc/43/13/20/397431320.db2.gz OQSGIGKBRPCBPB-UHFFFAOYSA-N 0 0 250.302 0.148 40 0 CCABRN CCc1nc(C)c(CN2CCO[C@@](C)(C(=O)N(C)C)C2)[nH]1 ZINC000257220280 397439498 /nfs/dbraw/zinc/43/94/98/397439498.db2.gz DKGBQEFJVWKZQF-OAHLLOKOSA-N 0 0 294.399 0.960 40 0 CCABRN CCOCC(=O)N1CCC2(CCC(=O)NC2)CC1 ZINC000108529646 286021491 /nfs/dbraw/zinc/02/14/91/286021491.db2.gz LXSGFXMBNSOAEL-UHFFFAOYSA-N 0 0 254.330 0.542 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218507138 286691624 /nfs/dbraw/zinc/69/16/24/286691624.db2.gz WJUWMOHRWGGGEJ-OUCADQQQSA-N 0 0 297.376 0.925 40 0 CCABRN Cc1c2ccccc2nc(CSC[C@@H](O)CO)[n+]1[O-] ZINC000004744255 170009907 /nfs/dbraw/zinc/00/99/07/170009907.db2.gz LKIPXLLNVPGCAF-JTQLQIEISA-N 0 0 280.349 0.763 40 0 CCABRN COCCn1c(SCC(N)=O)nc2ccccc2c1=O ZINC000005016047 170055955 /nfs/dbraw/zinc/05/59/55/170055955.db2.gz CYWRJZZGDWQCHV-UHFFFAOYSA-N 0 0 293.348 0.620 40 0 CCABRN CCC[NH2+][C@@H](CC(=O)Nc1cccnc1)C(=O)[O-] ZINC000005258832 170080544 /nfs/dbraw/zinc/08/05/44/170080544.db2.gz UUYLKEREVPZAPT-JTQLQIEISA-N 0 0 251.286 0.863 40 0 CCABRN CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000005373096 170090529 /nfs/dbraw/zinc/09/05/29/170090529.db2.gz LVWXNMFBEPMGEA-JHEVNIALSA-N 0 0 265.309 0.927 40 0 CCABRN CCOP(=O)(OCC)[C@@H](NC=O)C(=O)N(C)C ZINC000005462863 170101818 /nfs/dbraw/zinc/10/18/18/170101818.db2.gz IGPMAPSDGBSZBI-MRVPVSSYSA-N 0 0 266.234 0.413 40 0 CCABRN CCCCN1C(=O)C(=O)[C@@H](C(=O)OCC)[C@@H]1C(=O)OCC ZINC000005734597 170135374 /nfs/dbraw/zinc/13/53/74/170135374.db2.gz PZTDLNWYWRDZFH-VHSXEESVSA-N 0 0 299.323 0.309 40 0 CCABRN CC(=O)NCCNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000006336597 170193721 /nfs/dbraw/zinc/19/37/21/170193721.db2.gz WCMFRPQAHCYFPD-AXFHLTTASA-N 0 0 255.387 0.775 40 0 CCABRN CN(C)S(=O)(=O)C[C@@H](O)C(Cl)(Cl)Cl ZINC000006374896 170195811 /nfs/dbraw/zinc/19/58/11/170195811.db2.gz YQNLKWVHCWUGQY-SCSAIBSYSA-N 0 0 270.565 0.609 40 0 CCABRN Cc1sc(C(N)=O)cc1S(=O)(=O)NC(C)C ZINC000006679950 170225821 /nfs/dbraw/zinc/22/58/21/170225821.db2.gz OYUVESAVSIVRBB-UHFFFAOYSA-N 0 0 262.356 0.842 40 0 CCABRN O=C1CN(S(=O)(=O)c2ccc(F)c(F)c2)CCN1 ZINC000007216329 170272374 /nfs/dbraw/zinc/27/23/74/170272374.db2.gz PQUREJGDFJSSMS-UHFFFAOYSA-N 0 0 276.264 0.085 40 0 CCABRN NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 ZINC000008058026 170316780 /nfs/dbraw/zinc/31/67/80/170316780.db2.gz KNMXSYZLBDQPDG-UHFFFAOYSA-N 0 0 293.142 0.213 40 0 CCABRN CNS(=O)(=O)c1cc(C(=O)NC(C)C)ccc1OC ZINC000008475967 170337492 /nfs/dbraw/zinc/33/74/92/170337492.db2.gz RAIYSXPFYCIIIZ-UHFFFAOYSA-N 0 0 286.353 0.742 40 0 CCABRN CCNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O ZINC000019946196 170936636 /nfs/dbraw/zinc/93/66/36/170936636.db2.gz XSMCZUIYNLDVLP-UHFFFAOYSA-N 0 0 270.354 0.897 40 0 CCABRN O=C(CCn1ccc(=O)[nH]c1=O)N1CCc2ccccc21 ZINC000028296045 171556067 /nfs/dbraw/zinc/55/60/67/171556067.db2.gz KCKAMXHEPXAOMC-UHFFFAOYSA-N 0 0 285.303 0.516 40 0 CCABRN Cc1nn(C)cc1S(=O)(=O)N1CCCn2nccc21 ZINC000036619558 172642007 /nfs/dbraw/zinc/64/20/07/172642007.db2.gz BKVZISWCJVLCRZ-UHFFFAOYSA-N 0 0 281.341 0.524 40 0 CCABRN CCCCN1CN=C(NS(=O)(=O)C(C)C)NC1 ZINC000040387290 174251869 /nfs/dbraw/zinc/25/18/69/174251869.db2.gz DNRSJYNMTZWWLQ-UHFFFAOYSA-N 0 0 262.379 0.291 40 0 CCABRN COC(=O)[C@H]1CC(=O)N(c2cc(N)ccc2OC)C1 ZINC000045953019 175388842 /nfs/dbraw/zinc/38/88/42/175388842.db2.gz HTBNPCIQZQNHBB-QMMMGPOBSA-N 0 0 264.281 0.803 40 0 CCABRN CS(=O)(=O)N(c1ccc(Cl)cn1)S(C)(=O)=O ZINC000064220168 175690773 /nfs/dbraw/zinc/69/07/73/175690773.db2.gz PTPJLSYCTYKYAF-UHFFFAOYSA-N 0 0 284.746 0.461 40 0 CCABRN Cc1nc([C@H]2CCCN(CC(=O)N(C)C)C2)no1 ZINC000072348518 176373782 /nfs/dbraw/zinc/37/37/82/176373782.db2.gz MVWRDXAWYIBOBG-JTQLQIEISA-N 0 0 252.318 0.646 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000072357407 176376126 /nfs/dbraw/zinc/37/61/26/176376126.db2.gz IDJJTRIGVQBSNZ-MRVPVSSYSA-N 0 0 267.314 0.311 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@H]1c1cc[nH]n1 ZINC000072364163 176378884 /nfs/dbraw/zinc/37/88/84/176378884.db2.gz HJSOTGNGHVIFON-LBPRGKRZSA-N 0 0 264.329 0.405 40 0 CCABRN NC(=O)CN1CCC(O)(c2ccccc2F)CC1 ZINC000072373424 176384662 /nfs/dbraw/zinc/38/46/62/176384662.db2.gz XYEAKQRNAYDSOM-UHFFFAOYSA-N 0 0 252.289 0.594 40 0 CCABRN CN1CCO[C@](C)(C(=O)NCCCn2ccnc2)C1 ZINC000072379337 176386716 /nfs/dbraw/zinc/38/67/16/176386716.db2.gz IUCSVAICIHJGBE-ZDUSSCGKSA-N 0 0 266.345 0.110 40 0 CCABRN Cc1nc(C)c(CC(=O)N2CCO[C@](C)(C(N)=O)C2)s1 ZINC000072379822 176386896 /nfs/dbraw/zinc/38/68/96/176386896.db2.gz YYJYXMPCKKBCRB-ZDUSSCGKSA-N 0 0 297.380 0.405 40 0 CCABRN Cn1ccnc1CN1CC(c2nn(C)c3nccnc23)C1 ZINC000072385847 176390452 /nfs/dbraw/zinc/39/04/52/176390452.db2.gz WXWYSTJIUSVXEQ-UHFFFAOYSA-N 0 0 283.339 0.696 40 0 CCABRN CNc1cc([C@H]2CCN2S(C)(=O)=O)nc(C)n1 ZINC000072387466 176392899 /nfs/dbraw/zinc/39/28/99/176392899.db2.gz LZNIIXGHMLZJEY-SECBINFHSA-N 0 0 256.331 0.533 40 0 CCABRN Cc1nc(N)n(CC(=O)NC2CCCCC2)c(=O)c1C ZINC000072398100 176395933 /nfs/dbraw/zinc/39/59/33/176395933.db2.gz GCZFFQMMNHDKDJ-UHFFFAOYSA-N 0 0 278.356 0.891 40 0 CCABRN C[C@H]1CCCN(S(=O)(=O)NCC2(C)COC2)C1 ZINC000072398515 176397124 /nfs/dbraw/zinc/39/71/24/176397124.db2.gz MCGNEEXWTULXBW-JTQLQIEISA-N 0 0 262.375 0.589 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2cccnc2)C[C@@H](O)[C@H]1O)c1ccno1 ZINC000077261786 177246465 /nfs/dbraw/zinc/24/64/65/177246465.db2.gz JCCADQDWQIKMRX-FPQZTECRSA-N 0 0 289.291 0.077 40 0 biogenic,in-vitro CCABRN COC(=O)[C@@]12C=C[C@@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000001669170 277114592 /nfs/dbraw/zinc/11/45/92/277114592.db2.gz RUNSTSIGRXNREW-XHDPSFHLSA-N 0 0 299.286 0.184 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(C)=O ZINC000257216831 277245934 /nfs/dbraw/zinc/24/59/34/277245934.db2.gz CWGXWWNKBRRHRG-AWEZNQCLSA-N 0 0 275.352 0.465 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccnc3)C(=O)[C@H]12 ZINC000409306487 278130674 /nfs/dbraw/zinc/13/06/74/278130674.db2.gz PXQVMNTVKBPFAI-ZHPDPMBESA-N 0 0 256.261 0.915 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2ocnc2C)CC[C@@H]1O ZINC000257223620 278180041 /nfs/dbraw/zinc/18/00/41/278180041.db2.gz DYDYJXPVASUYIZ-QWRGUYRKSA-N 0 0 281.312 0.085 40 0 CCABRN Cn1c([C@H]2CC=CCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000017420199 279314304 /nfs/dbraw/zinc/31/43/04/279314304.db2.gz HAYVUHUTHZCVHR-VIFPVBQESA-N 0 0 274.324 0.794 40 0 CCABRN CN(C)C(=O)[C@H]1COC2(C1)CCN(c1ncccn1)CC2 ZINC000096224874 281998701 /nfs/dbraw/zinc/99/87/01/281998701.db2.gz CKNFKYQUQHRCOA-GFCCVEGCSA-N 0 0 290.367 0.940 40 0 CCABRN Cc1nc(=O)c2sc(=NN)n(-c3ccccc3)c2[nH]1 ZINC000016958257 293155211 /nfs/dbraw/zinc/15/52/11/293155211.db2.gz FDBVLTQSLHLNBZ-VBKFSLOCSA-N 0 0 273.321 0.858 40 0 CCABRN Cn1c(=O)ccc2c1CC[C@H](NC(=O)N1CCOCC1)C2 ZINC000096067591 294140372 /nfs/dbraw/zinc/14/03/72/294140372.db2.gz RGLUBDWYJIFJHY-LBPRGKRZSA-N 0 0 291.351 0.284 40 0 CCABRN CO[C@]12NC(=O)NC(=O)[C@]1(c1ccccc1)C[C@H](C)O2 ZINC000005759763 294883451 /nfs/dbraw/zinc/88/34/51/294883451.db2.gz PPQCSVAORPBWNF-CUOATXAZSA-N 0 0 276.292 0.873 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2([NH3+])C(=O)[O-])cc1 ZINC000217992167 301699586 /nfs/dbraw/zinc/69/95/86/301699586.db2.gz MENMMGLXEVONCU-MWLCHTKSSA-N 0 0 255.295 0.323 40 0 CCABRN O=S1(=O)C[C@H]2N[C@@H](C(Cl)(Cl)Cl)O[C@@H]2C1 ZINC000064870392 304796532 /nfs/dbraw/zinc/79/65/32/304796532.db2.gz TWKZIEQBCVJTGH-UOWFLXDJSA-N 0 0 280.560 0.468 40 0 CCABRN CC(=O)N1C[C@@H]2[C@H](C1)Oc1cc(F)ccc1C(=O)N2C ZINC000514289785 330463279 /nfs/dbraw/zinc/46/32/79/330463279.db2.gz ONUMSLFWTZVFQH-YPMHNXCESA-N 0 0 278.283 0.889 40 0 biogenic,in-vitro CCABRN COc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218073780 333126667 /nfs/dbraw/zinc/12/66/67/333126667.db2.gz HIRMSIAHMJIOFI-RYUDHWBXSA-N 0 0 286.349 0.177 40 0 CCABRN CCOC(=O)[C@H]1CN(c2ccccc2C)C(=O)C(=O)N1 ZINC000225794345 333182507 /nfs/dbraw/zinc/18/25/07/333182507.db2.gz GLIBLYMDLXYBQT-SNVBAGLBSA-N 0 0 276.292 0.390 40 0 CCABRN Cc1cc(NC(=O)[C@@H]2CCN(c3cccnn3)C2)n[nH]1 ZINC000257322822 518187615 /nfs/dbraw/zinc/18/76/15/518187615.db2.gz WHNSEFYMMGGWJU-SNVBAGLBSA-N 0 0 272.312 0.973 40 0 CCABRN O=C([O-])[C@H]1C[NH2+]C[C@H]1NC(=O)OCc1ccccc1 ZINC000199784719 567049672 /nfs/dbraw/zinc/04/96/72/567049672.db2.gz VNCNZXSGXXEPGT-WDEREUQCSA-N 0 0 264.281 0.585 40 0 CCABRN COc1cccc(N2C(=O)O[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000217363336 567927235 /nfs/dbraw/zinc/92/72/35/567927235.db2.gz XOQSHAITEYETCY-QWRGUYRKSA-N 0 0 283.305 0.817 40 0 CCABRN Nc1cnn(CC(F)F)c1C(=O)NC[C@@H]1CCCO1 ZINC000685936063 570388503 /nfs/dbraw/zinc/38/85/03/570388503.db2.gz CMWUQQDSKUIONR-ZETCQYMHSA-N 0 0 274.271 0.639 40 0 CCABRN COCC(=O)N1CC[C@H]2OCC[C@@]2(c2nc(C)no2)C1 ZINC000097953341 230388315 /nfs/dbraw/zinc/38/83/15/230388315.db2.gz KTCMEVOWMUGVDC-ZWNOBZJWSA-N 0 0 281.312 0.283 40 0 CCABRN Cc1cnc(C(=O)NC[C@@H]2OCCc3cn(C)nc32)cn1 ZINC000096044275 185071755 /nfs/dbraw/zinc/07/17/55/185071755.db2.gz MRYAXGDXFQUMNZ-LBPRGKRZSA-N 0 0 287.323 0.562 40 0 CCABRN O=C(c1ccncc1)N1CCC2(CC1)CNC(=O)CO2 ZINC000096062129 185083369 /nfs/dbraw/zinc/08/33/69/185083369.db2.gz TVJFZRDQSABEJT-UHFFFAOYSA-N 0 0 275.308 0.203 40 0 CCABRN O=C(c1ccsc1)N1CC[C@H]2[C@H]1CC(=O)N2CCO ZINC000096081277 185091468 /nfs/dbraw/zinc/09/14/68/185091468.db2.gz BRGLLXSWXMKJHO-WDEREUQCSA-N 0 0 280.349 0.556 40 0 CCABRN CC(=O)N1CCO[C@@H]2CCN(Cc3nccn3C)CC[C@H]21 ZINC000096082297 185092476 /nfs/dbraw/zinc/09/24/76/185092476.db2.gz MKEJJHCZKRUGQL-ZIAGYGMSSA-N 0 0 292.383 0.632 40 0 CCABRN O=C1C[C@H]2[C@@H](CCN2S(=O)(=O)Cc2ccccc2)N1 ZINC000096090685 185094698 /nfs/dbraw/zinc/09/46/98/185094698.db2.gz COBQPTUZQUVLEJ-NEPJUHHUSA-N 0 0 280.349 0.479 40 0 CCABRN CCOC(=O)[C@H]1C(=O)COC12CN(C(=O)OC(C)(C)C)C2 ZINC000097758981 349647513 /nfs/dbraw/zinc/64/75/13/349647513.db2.gz ISDNOBCIAZHUFO-SNVBAGLBSA-N 0 0 299.323 0.755 40 0 CCABRN CC(=O)N(C1CC1)[C@H]1CC[C@H]([NH2+]CC(=O)[O-])CC1 ZINC000100177923 349656017 /nfs/dbraw/zinc/65/60/17/349656017.db2.gz HEUWBVINJBPYAM-PHIMTYICSA-N 0 0 254.330 0.983 40 0 CCABRN Cc1ccc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@H]3C2)nn1 ZINC000096043163 136518289 /nfs/dbraw/zinc/51/82/89/136518289.db2.gz WMMUKGIOVQHFAJ-XQQFMLRXSA-N 0 0 290.367 0.857 40 0 CCABRN O=C([O-])[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CCn1cncn1 ZINC000261588712 137010981 /nfs/dbraw/zinc/01/09/81/137010981.db2.gz KHQBXIZPAPAXHU-UTUOFQBUSA-N 0 0 264.329 0.996 40 0 CCABRN Cc1cc(C)n(-c2ccc(N(CCO)CCO)nn2)n1 ZINC000001580563 347956999 /nfs/dbraw/zinc/95/69/99/347956999.db2.gz HKLYLUMFROWHNS-UHFFFAOYSA-N 0 0 277.328 0.070 40 0 CCABRN C[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001638007 347958731 /nfs/dbraw/zinc/95/87/31/347958731.db2.gz OHGNSVACHBZKSS-KWQFWETISA-N 0 0 275.308 0.627 40 0 endogenous,in-man CCABRN CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@H]1CC ZINC000001631061 347958792 /nfs/dbraw/zinc/95/87/92/347958792.db2.gz RBLIOZQRPLHAGN-MRVPVSSYSA-N 0 0 257.286 0.398 40 0 CCABRN CCNC(=O)N[C@@H](CSCSC)C(=O)OC ZINC000001659923 347959649 /nfs/dbraw/zinc/95/96/49/347959649.db2.gz FQTGQTALIOVKSE-ZETCQYMHSA-N 0 0 266.388 0.901 40 0 CCABRN COc1ccc([C@@]2(C(OC)OC)NC(=O)NC2=O)cc1 ZINC000001690528 347960839 /nfs/dbraw/zinc/96/08/39/347960839.db2.gz SAVVEBXYOJLCSV-CYBMUJFWSA-N 0 0 280.280 0.349 40 0 CCABRN CCn1c2[nH]c(SC)nc2c(=O)n(CC)c1=O ZINC000002024660 347963846 /nfs/dbraw/zinc/96/38/46/347963846.db2.gz YFTKWDDUVMANGC-UHFFFAOYSA-N 0 0 254.315 0.648 40 0 CCABRN CC1(C)OC[C@@H]([C@@H](O)[C@H](O)[C@@H]2COC(C)(C)O2)O1 ZINC000002242712 347965863 /nfs/dbraw/zinc/96/58/63/347965863.db2.gz ODYBCPSCYHAGHA-AXTSPUMRSA-N 0 0 262.302 0.011 40 0 CCABRN O=C([C@@H]1CCCN(C(=O)c2cnccn2)C1)N1CCCC1 ZINC000000329858 347945105 /nfs/dbraw/zinc/94/51/05/347945105.db2.gz IMXAHKFBIJGBDI-GFCCVEGCSA-N 0 0 288.351 0.951 40 0 CCABRN CNC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2 ZINC000000415231 347946753 /nfs/dbraw/zinc/94/67/53/347946753.db2.gz QVFPQCMALXFCAY-UHFFFAOYSA-N 0 0 293.308 0.229 40 0 CCABRN CNC(=O)CN(CCc1ccccc1)S(C)(=O)=O ZINC000000574511 347950636 /nfs/dbraw/zinc/95/06/36/347950636.db2.gz NEMNDGOFIPFXJF-UHFFFAOYSA-N 0 0 270.354 0.237 40 0 CCABRN COC(=O)C(O)(C(=O)OC)c1ccc(N(C)C)cc1 ZINC000003845383 347986647 /nfs/dbraw/zinc/98/66/47/347986647.db2.gz OHNTUIUQVNMJHY-UHFFFAOYSA-N 0 0 267.281 0.286 40 0 CCABRN CCOC(=O)/C=C(/CC(=O)OCC)C(=O)OCC ZINC000004404124 347994011 /nfs/dbraw/zinc/99/40/11/347994011.db2.gz IDDWGDKSBYYEPL-CLFYSBASSA-N 0 0 258.270 0.992 40 0 CCABRN O=C(CCCCC(=O)N1CCCC1=O)N1CCCC1=O ZINC000004546937 347996643 /nfs/dbraw/zinc/99/66/43/347996643.db2.gz YGAWUJONOQVQLI-UHFFFAOYSA-N 0 0 280.324 0.845 40 0 CCABRN Cc1nnc(SCc2ccc3c(c2)OCO3)n(N)c1=O ZINC000006469519 348004221 /nfs/dbraw/zinc/00/42/21/348004221.db2.gz VXWKCKGGXDCAQM-UHFFFAOYSA-N 0 0 292.320 0.682 40 0 CCABRN CC[C@@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000013582042 348027266 /nfs/dbraw/zinc/02/72/66/348027266.db2.gz ITUFYCFAWWMKEL-SSDOTTSWSA-N 0 0 297.336 0.293 40 0 CCABRN CCCC[C@@H](c1nnnn1CCOC)N1CCN(C)CC1 ZINC000019502140 348063818 /nfs/dbraw/zinc/06/38/18/348063818.db2.gz TYGSKFBTSDFUMU-ZDUSSCGKSA-N 0 0 296.419 0.798 40 0 CCABRN Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)cnn1C ZINC000019553195 348064959 /nfs/dbraw/zinc/06/49/59/348064959.db2.gz CGYWCTAQOOGZSN-UHFFFAOYSA-N 0 0 292.383 0.665 40 0 CCABRN CC(=O)c1c(C)nn(CC(=O)N[C@@H]2CCCN(C)C2)c1C ZINC000019578022 348066130 /nfs/dbraw/zinc/06/61/30/348066130.db2.gz DUSPWFZBHOXNKS-CYBMUJFWSA-N 0 0 292.383 0.913 40 0 CCABRN Cn1nccc1C(=O)N1CC(C(=O)NCC2CC2)C1 ZINC000019747485 348069391 /nfs/dbraw/zinc/06/93/91/348069391.db2.gz MEPNAJDWFWWJCM-UHFFFAOYSA-N 0 0 262.313 0.018 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN(CC(=O)Nc2cc(C)on2)C1 ZINC000019746924 348069414 /nfs/dbraw/zinc/06/94/14/348069414.db2.gz CWUCOZTYTDAHME-AWEZNQCLSA-N 0 0 294.355 0.770 40 0 CCABRN COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000020150348 348076961 /nfs/dbraw/zinc/07/69/61/348076961.db2.gz BQULDHJKWBKOJR-HGUJLJSRSA-N 0 0 292.291 0.087 40 0 CCABRN Oc1csc(NNC(=S)Nc2ccc(O)cc2)n1 ZINC000015057113 348038421 /nfs/dbraw/zinc/03/84/21/348038421.db2.gz UBQDQSMUDRXATC-UHFFFAOYSA-N 0 0 282.350 0.813 40 0 CCABRN COCCNC(=O)CN(C)S(=O)(=O)c1ccccc1 ZINC000016187872 348043825 /nfs/dbraw/zinc/04/38/25/348043825.db2.gz DRXKDHQZJYYBSX-UHFFFAOYSA-N 0 0 286.353 0.070 40 0 CCABRN COC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)OC)C1 ZINC000016189716 348043847 /nfs/dbraw/zinc/04/38/47/348043847.db2.gz RRGCAQZNROZQHX-LLVKDONJSA-N 0 0 262.265 0.967 40 0 CCABRN O=C(CNc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000016789851 348051136 /nfs/dbraw/zinc/05/11/36/348051136.db2.gz XHKSLTHVOPSJCO-LLVKDONJSA-N 0 0 268.338 0.402 40 0 CCABRN S=c1[nH]cnc2c1ncn2CN1CCOCC1 ZINC000017377282 348054414 /nfs/dbraw/zinc/05/44/14/348054414.db2.gz DWPFWHPKJVNYCQ-UHFFFAOYSA-N 0 0 251.315 0.779 40 0 CCABRN O=CN[C@H]1CCCc2nc(N3CCOCC3)ncc21 ZINC000019292468 348058742 /nfs/dbraw/zinc/05/87/42/348058742.db2.gz PITJZZDCOGSOEN-NSHDSACASA-N 0 0 262.313 0.437 40 0 CCABRN CC1=C(C(N)=O)C(c2ccccn2)C(C(N)=O)=C(C)N1 ZINC000019418601 348061638 /nfs/dbraw/zinc/06/16/38/348061638.db2.gz AEURCCODICCPMO-UHFFFAOYSA-N 0 0 272.308 0.287 40 0 CCABRN CCn1cc(CNC(=O)c2cc(C)nc3ncnn32)cn1 ZINC000036619321 348167499 /nfs/dbraw/zinc/16/74/99/348167499.db2.gz XROSCDJAZLQVHJ-UHFFFAOYSA-N 0 0 285.311 0.579 40 0 CCABRN O=C(CNc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1 ZINC000036724834 348169253 /nfs/dbraw/zinc/16/92/53/348169253.db2.gz OOHBVXXPUGHCCJ-JTQLQIEISA-N 0 0 284.337 0.107 40 0 CCABRN COC(=O)[C@@H]1CCCN1C(=O)/C(=C\C(C)C)NC(C)=O ZINC000104193818 185924571 /nfs/dbraw/zinc/92/45/71/185924571.db2.gz LGAKADQGRWTJDJ-OBIHZWKSSA-N 0 0 282.340 0.826 40 0 CCABRN CC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1 ZINC000067897419 348789092 /nfs/dbraw/zinc/78/90/92/348789092.db2.gz WFUNIJMUMJGVOE-KGLIPLIRSA-N 0 0 274.320 0.645 40 0 biogenic,in-vitro CCABRN Cc1nnc(Sc2ccc(C(N)=O)cc2N)n1N ZINC000070462372 348891091 /nfs/dbraw/zinc/89/10/91/348891091.db2.gz SZVDXEVKUQYADY-UHFFFAOYSA-N 0 0 264.314 0.133 40 0 CCABRN CS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)CO2 ZINC000255187603 352541860 /nfs/dbraw/zinc/54/18/60/352541860.db2.gz FOPPNAMYVCPYHM-UHFFFAOYSA-N 0 0 264.280 0.149 40 0 CCABRN CCSc1nc(=O)n([C@H](C)C(C)(C)C)c(=O)n1N ZINC000255190060 352542104 /nfs/dbraw/zinc/54/21/04/352542104.db2.gz USQQGNAVAKCKOC-SSDOTTSWSA-N 0 0 272.374 0.838 40 0 CCABRN Nc1ccn(CC(=O)OCc2ccccc2)c(=O)n1 ZINC000140269461 350450664 /nfs/dbraw/zinc/45/06/64/350450664.db2.gz GHSMNPUUFLPTTG-UHFFFAOYSA-N 0 0 259.265 0.569 40 0 CCABRN CN1CCO[C@H]2CCN(C(=O)c3ccnnc3)C[C@@H]21 ZINC000108526140 186220988 /nfs/dbraw/zinc/22/09/88/186220988.db2.gz JWXCRPOLUWXXDU-RYUDHWBXSA-N 0 0 262.313 0.022 40 0 CCABRN CNC(=O)[C@H]1CCC[C@@]12CCN(C(=O)c1cncnc1)C2 ZINC000108530879 186221764 /nfs/dbraw/zinc/22/17/64/186221764.db2.gz YEEXJTNTDQJISO-DOMZBBRYSA-N 0 0 288.351 0.855 40 0 CCABRN Cc1ccn2c(c1)nc(O)c(C(=O)NC(C)C)c2=O ZINC000164573898 350781019 /nfs/dbraw/zinc/78/10/19/350781019.db2.gz DJPBLNZDVSVXPU-UHFFFAOYSA-N 0 0 261.281 0.847 40 0 CCABRN CCOC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000217366920 351947100 /nfs/dbraw/zinc/94/71/00/351947100.db2.gz LFHITZOMKXJXIC-WDEREUQCSA-N 0 0 291.369 0.811 40 0 CCABRN COC(=O)CN1CCO[C@@H](COc2ccccc2)C1 ZINC000217482860 351948259 /nfs/dbraw/zinc/94/82/59/351948259.db2.gz UVASPZPSMJAFQX-CYBMUJFWSA-N 0 0 265.309 0.939 40 0 CCABRN O=c1oc2ccccc2n1[C@H]1CCS(=O)(=O)C1 ZINC000217357231 351946972 /nfs/dbraw/zinc/94/69/72/351946972.db2.gz WVFXSMWGIBYRAJ-QMMMGPOBSA-N 0 0 253.279 0.954 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)CC[C@@H](S(C)(=O)=O)C1 ZINC000217935703 351952756 /nfs/dbraw/zinc/95/27/56/351952756.db2.gz HMODHKGBWCCGNW-SECBINFHSA-N 0 0 292.353 0.696 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(CO)CO ZINC000218352666 351957034 /nfs/dbraw/zinc/95/70/34/351957034.db2.gz YRFBEMPLNZGVMM-QWRGUYRKSA-N 0 0 290.768 0.821 40 0 CCABRN CNS(=O)(=O)c1ccc(OC)c(C(N)=S)c1 ZINC000218302107 351957372 /nfs/dbraw/zinc/95/73/72/351957372.db2.gz VOFSISATXKULQO-UHFFFAOYSA-N 0 0 260.340 0.238 40 0 CCABRN CCCNc1ncc(C[NH2+][C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767211 351961747 /nfs/dbraw/zinc/96/17/47/351961747.db2.gz YSICXIDXQXGFPR-WPRPVWTQSA-N 0 0 268.317 0.222 40 0 CCABRN O=C(NC[C@@H]1CCCO1)c1cc(N2CCOCC2)on1 ZINC000224072057 351995249 /nfs/dbraw/zinc/99/52/49/351995249.db2.gz RVOZGVNKKBYURJ-JTQLQIEISA-N 0 0 281.312 0.420 40 0 CCABRN COc1ccc([C@@H]2N[C@H](C(=O)[O-])C[C@H]3[NH+]=CN[C@@H]32)cc1 ZINC000248180447 352434172 /nfs/dbraw/zinc/43/41/72/352434172.db2.gz DDBKZVFOZINLEB-VOAKCMCISA-N 0 0 275.308 0.552 40 0 CCABRN CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)C1CCC1 ZINC000257272593 352551976 /nfs/dbraw/zinc/55/19/76/352551976.db2.gz NCZXRFNLTOXGQT-OAHLLOKOSA-N 0 0 288.351 0.840 40 0 CCABRN COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@H]3C2=O)c1 ZINC000140048279 187907941 /nfs/dbraw/zinc/90/79/41/187907941.db2.gz UKBDXPSZFQKEHF-FNFFVJSTSA-N 0 0 299.282 0.916 40 0 CCABRN CCOC[C@H]1CN(c2ccc3nncn3n2)Cc2cncn21 ZINC000306126246 354173134 /nfs/dbraw/zinc/17/31/34/354173134.db2.gz DQSIMMBSGLWBIS-GFCCVEGCSA-N 0 0 299.338 0.919 40 0 CCABRN CNC(=O)[C@@H]1CC(=O)N(CCOC)[C@H]1c1ccccc1 ZINC000257214305 290544481 /nfs/dbraw/zinc/54/44/81/290544481.db2.gz CLMVQVLGNJTIMU-OCCSQVGLSA-N 0 0 276.336 0.969 40 0 CCABRN O=C(COCC1CC1)N1CCOC[C@H]1c1ncon1 ZINC000329246749 202250856 /nfs/dbraw/zinc/25/08/56/202250856.db2.gz RHNXYAOHKFCBCE-JTQLQIEISA-N 0 0 267.285 0.396 40 0 CCABRN COCC(=O)N1CC2(C1)C[C@@H](Oc1cnccn1)CCO2 ZINC000575403775 359042821 /nfs/dbraw/zinc/04/28/21/359042821.db2.gz KGAKFNSONJNPPX-NSHDSACASA-N 0 0 293.323 0.262 40 0 CCABRN CCS(=O)(=O)N1CC2(C1)C[C@@H](OC)CS2 ZINC000575403776 359043053 /nfs/dbraw/zinc/04/30/53/359043053.db2.gz KJCGVXUBGMLFKU-MRVPVSSYSA-N 0 0 251.373 0.542 40 0 CCABRN CC(C)C(=O)N1Cc2ccnn2[C@@H](CC(=O)N(C)C)C1 ZINC000575406778 359043902 /nfs/dbraw/zinc/04/39/02/359043902.db2.gz SOORMAPBOCYREJ-LBPRGKRZSA-N 0 0 278.356 0.901 40 0 CCABRN CC(C)C(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 ZINC000575406029 359043916 /nfs/dbraw/zinc/04/39/16/359043916.db2.gz MJCYEZJFCVDLAO-LLVKDONJSA-N 0 0 264.329 0.511 40 0 CCABRN CN(C)C(=O)CC[C@]1(O)CCCN(Cc2nccn2C)C1 ZINC000585276910 359258533 /nfs/dbraw/zinc/25/85/33/359258533.db2.gz SQMWXDQCZDSLNJ-OAHLLOKOSA-N 0 0 294.399 0.615 40 0 CCABRN O=C([O-])C[N@@H+]1CCO[C@](CO)(Cc2cccc(F)c2)C1 ZINC000585276454 359258567 /nfs/dbraw/zinc/25/85/67/359258567.db2.gz OWNZZGQTTWIEOU-CQSZACIVSA-N 0 0 283.299 0.516 40 0 CCABRN COCC(=O)N1CCn2cc(C(=O)NC(C)C)nc2[C@H]1C ZINC000585096217 359247373 /nfs/dbraw/zinc/24/73/73/359247373.db2.gz BLAGTUKPYCCVHQ-SNVBAGLBSA-N 0 0 294.355 0.571 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1nccnc1C ZINC000585278404 359259454 /nfs/dbraw/zinc/25/94/54/359259454.db2.gz SNQKBHHUYVEKNE-AWEZNQCLSA-N 0 0 292.339 0.282 40 0 CCABRN CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2O1 ZINC000585109301 359249202 /nfs/dbraw/zinc/24/92/02/359249202.db2.gz IAEBSBDJGZPZJV-GARJFASQSA-N 0 0 284.331 0.631 40 0 CCABRN CNC(=O)C[C@H]1CN(Cc2coc(C)n2)C[C@@H]1OC ZINC000585277857 359259650 /nfs/dbraw/zinc/25/96/50/359259650.db2.gz YMOLFZLYBWSSEJ-JQWIXIFHSA-N 0 0 267.329 0.566 40 0 CCABRN Cc1ccc(OC[C@@]2(O)CCN(CC(=O)N(C)C)C2)cc1 ZINC000585269480 359256990 /nfs/dbraw/zinc/25/69/90/359256990.db2.gz WBBQGSXWKNPANF-MRXNPFEDSA-N 0 0 292.379 0.899 40 0 CCABRN Cc1ncccc1C(=O)N(C)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O ZINC000585280065 359259942 /nfs/dbraw/zinc/25/99/42/359259942.db2.gz XQGAKOSVCRUOMV-UTUOFQBUSA-N 0 0 277.324 0.087 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccc(C)nn1 ZINC000585276183 359257628 /nfs/dbraw/zinc/25/76/28/359257628.db2.gz DHSJLVIFSPCPAB-AWEZNQCLSA-N 0 0 292.339 0.282 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)CCn2cccc2)[C@@H]1O ZINC000585287212 359261008 /nfs/dbraw/zinc/26/10/08/359261008.db2.gz UPNHAXPMYBNENI-BZPMIXESSA-N 0 0 282.340 0.111 40 0 CCABRN Cc1nc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)co1 ZINC000585288979 359261757 /nfs/dbraw/zinc/26/17/57/359261757.db2.gz MAONWVLKCGIPCC-ZDUSSCGKSA-N 0 0 264.281 0.947 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2c[nH]nc2C)[C@@H]1OC ZINC000585287897 359261766 /nfs/dbraw/zinc/26/17/66/359261766.db2.gz GVNVVLSJLITGLN-UTUOFQBUSA-N 0 0 283.328 0.219 40 0 CCABRN CC(=O)c1ccc(N(C)C[C@@H](O)CN2CCOCC2)nc1 ZINC000181210241 189291192 /nfs/dbraw/zinc/29/11/92/189291192.db2.gz MRQUWSFAUNNKGN-CQSZACIVSA-N 0 0 293.367 0.414 40 0 CCABRN O=C([C@@H]1C[C@H]2CC[C@@H]1C2)N1CCC2(CC1)NC(=O)NC2=O ZINC000195556057 296075324 /nfs/dbraw/zinc/07/53/24/296075324.db2.gz WIYDNGTUWALDAY-HBNTYKKESA-N 0 0 291.351 0.623 40 0 CCABRN CCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+](CC)CC)c1=O ZINC000222652173 189732467 /nfs/dbraw/zinc/73/24/67/189732467.db2.gz ARKVNRQZIVOTJY-UHFFFAOYSA-N 0 0 283.328 0.487 40 0 CCABRN C[C@](O)(C(=O)N[C@H]1CCN(CC(F)F)C1)C1CC1 ZINC000333097125 205027219 /nfs/dbraw/zinc/02/72/19/205027219.db2.gz BXBMRWJIHFIKOT-JOYOIKCWSA-N 0 0 262.300 0.603 40 0 CCABRN COC(=O)C(O)=CC(=O)c1cccc(OCCO)c1 ZINC000255189681 189996745 /nfs/dbraw/zinc/99/67/45/189996745.db2.gz RKQLGLJLPQFHEY-UHFFFAOYSA-N 0 0 266.249 0.373 40 0 CCABRN Cc1ocnc1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1 ZINC000257210625 190012063 /nfs/dbraw/zinc/01/20/63/190012063.db2.gz BVMJRNNWUCHNPV-UWVGGRQHSA-N 0 0 279.296 0.103 40 0 CCABRN Cn1cncc1CN1CCOC[C@H](Cc2ccncn2)C1 ZINC000257209896 190012381 /nfs/dbraw/zinc/01/23/81/190012381.db2.gz BSINVCSJMZEHRX-CYBMUJFWSA-N 0 0 287.367 0.901 40 0 CCABRN CNC(=O)[C@H]1CN(C(C)=O)CCN1Cc1ccccc1F ZINC000257210708 190012726 /nfs/dbraw/zinc/01/27/26/190012726.db2.gz BVUSCTRQWUMTSF-CQSZACIVSA-N 0 0 293.342 0.604 40 0 CCABRN c1c[nH]c(CN2CCOC[C@@H](Cc3cnccn3)C2)n1 ZINC000257214174 190013532 /nfs/dbraw/zinc/01/35/32/190013532.db2.gz CKXADKSBSBHQOG-LBPRGKRZSA-N 0 0 273.340 0.891 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)CN2CCCC2=O)n1 ZINC000257220660 190014466 /nfs/dbraw/zinc/01/44/66/190014466.db2.gz DLPUHNHZTJFJLZ-LLVKDONJSA-N 0 0 292.339 0.240 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1O ZINC000257227284 190015302 /nfs/dbraw/zinc/01/53/02/190015302.db2.gz FOMXHBHRVUQRII-HUUCEWRRSA-N 0 0 299.330 0.556 40 0 CCABRN Cc1noc(C2CN(C(=O)[C@@]3(C)CN(C)CCO3)C2)n1 ZINC000257254917 190020917 /nfs/dbraw/zinc/02/09/17/190020917.db2.gz KFFPTIICKSMPPW-CYBMUJFWSA-N 0 0 280.328 0.025 40 0 CCABRN Cn1ccnc1C(=O)N1CCO[C@H](c2cccc(N)n2)C1 ZINC000257240729 190018778 /nfs/dbraw/zinc/01/87/78/190018778.db2.gz HUWXCOFNLMWNGA-NSHDSACASA-N 0 0 287.323 0.611 40 0 CCABRN O=S(=O)(c1ccccc1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257250396 190020293 /nfs/dbraw/zinc/02/02/93/190020293.db2.gz JMIRVSMXHMLZAQ-KBPBESRZSA-N 0 0 297.376 0.991 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2c(C)noc2C)CCO1 ZINC000257249361 190020410 /nfs/dbraw/zinc/02/04/10/190020410.db2.gz JHXAZAGQHKNPFV-ZDUSSCGKSA-N 0 0 281.312 0.269 40 0 CCABRN CC(C)c1ncc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cn1 ZINC000257264116 190022897 /nfs/dbraw/zinc/02/28/97/190022897.db2.gz LTADHLPPOFHSFZ-CQSZACIVSA-N 0 0 292.339 0.316 40 0 CCABRN CO[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@]12CCCO2 ZINC000257267337 190023040 /nfs/dbraw/zinc/02/30/40/190023040.db2.gz MGVXDKNIPVYDOW-ZFWWWQNUSA-N 0 0 293.367 0.759 40 0 CCABRN CS(=O)(=O)N1C[C@@H]2[C@@H](Cc3cncnc3)CC[C@@H]2C1 ZINC000257259191 190021929 /nfs/dbraw/zinc/02/19/29/190021929.db2.gz KXGXDICIUSZVKB-JHJVBQTASA-N 0 0 281.381 0.937 40 0 CCABRN Cc1cc(C[C@@H]2COCCN(CC(=O)N(C)C)C2)ncn1 ZINC000257279938 190025777 /nfs/dbraw/zinc/02/57/77/190025777.db2.gz OIUCYXROWLWQME-ZDUSSCGKSA-N 0 0 292.383 0.364 40 0 CCABRN C[C@]1(O)CCN(S(C)(=O)=O)C[C@@H]1Oc1ccccc1 ZINC000257279034 190025857 /nfs/dbraw/zinc/02/58/57/190025857.db2.gz OESNYUUIJIDQQL-STQMWFEESA-N 0 0 285.365 0.850 40 0 CCABRN CC(=O)N1CCO[C@](C)(C(=O)NCCc2ccccn2)C1 ZINC000257283140 190026384 /nfs/dbraw/zinc/02/63/84/190026384.db2.gz OWWQRMJSODZPES-HNNXBMFYSA-N 0 0 291.351 0.378 40 0 CCABRN Nc1n[nH]c2nc([C@H]3CCC[N@H+](CC(=O)[O-])C3)ccc12 ZINC000257270656 190024346 /nfs/dbraw/zinc/02/43/46/190024346.db2.gz MVCZTUAJEOSRTP-QMMMGPOBSA-N 0 0 275.312 0.804 40 0 CCABRN COc1ccc(F)cc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257273551 190024884 /nfs/dbraw/zinc/02/48/84/190024884.db2.gz NHCIRZRHTGFLMC-NQBHXWOUSA-N 0 0 283.299 0.838 40 0 CCABRN O=c1cc(CC[C@H]2CN(Cc3cc[nH]n3)CCO2)nc[nH]1 ZINC000257313261 190031625 /nfs/dbraw/zinc/03/16/25/190031625.db2.gz UROOBSKEQKVLBK-ZDUSSCGKSA-N 0 0 289.339 0.739 40 0 CCABRN COc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1F ZINC000257299049 190029332 /nfs/dbraw/zinc/02/93/32/190029332.db2.gz RONIADVLOJGEGL-CQSZACIVSA-N 0 0 296.298 0.551 40 0 CCABRN O=S(=O)(N1CCCC1)N1CCC(c2cnccn2)CC1 ZINC000257301159 190030320 /nfs/dbraw/zinc/03/03/20/190030320.db2.gz RXFHDPGQUIOBTQ-UHFFFAOYSA-N 0 0 296.396 0.997 40 0 CCABRN Cc1nc([C@@H]2CN(Cc3cnn(C)c3)CCO2)cc(=O)[nH]1 ZINC000257308152 190030997 /nfs/dbraw/zinc/03/09/97/190030997.db2.gz TVPYLAFSQWZTBQ-ZDUSSCGKSA-N 0 0 289.339 0.798 40 0 CCABRN O=C(CN1CCCC1=O)N1CCO[C@H](c2ccncc2)C1 ZINC000257329886 190035016 /nfs/dbraw/zinc/03/50/16/190035016.db2.gz XLXVLVXMAKGVNW-ZDUSSCGKSA-N 0 0 289.335 0.604 40 0 CCABRN Cn1nccc1C(=O)N1CCO[C@@H](c2cnccn2)C1 ZINC000257341043 190036864 /nfs/dbraw/zinc/03/68/64/190036864.db2.gz ZIPQMGQTQAOCIX-GFCCVEGCSA-N 0 0 273.296 0.424 40 0 CCABRN Nc1ncnc2c(I)n[nH]c21 ZINC000089157507 295375202 /nfs/dbraw/zinc/37/52/02/295375202.db2.gz YURNROUZWRPFAP-UHFFFAOYSA-N 0 0 261.026 0.540 40 0 CCABRN COC(=O)c1cnc(N2CCN(C(C)=O)CC2)cc1C ZINC000072223723 256705019 /nfs/dbraw/zinc/70/50/19/256705019.db2.gz HWTYWPGMEJYZGT-UHFFFAOYSA-N 0 0 277.324 0.845 40 0 CCABRN NC(=O)N1CC[C@]2(CCN(Cc3ccccn3)C2=O)C1 ZINC000096159498 256813270 /nfs/dbraw/zinc/81/32/70/256813270.db2.gz PGFMDSRMSSVCMI-CQSZACIVSA-N 0 0 274.324 0.585 40 0 CCABRN COCC(=O)N1CC[C@]2(CCN(c3cnn(C)c3)C2=O)C1 ZINC000096159582 256813641 /nfs/dbraw/zinc/81/36/41/256813641.db2.gz YPEWJCHDKRAODI-AWEZNQCLSA-N 0 0 292.339 0.022 40 0 CCABRN O=C(C1CC1)N1CCc2c(=O)[nH]c(-c3cnccn3)nc2C1 ZINC000019403818 388793252 /nfs/dbraw/zinc/79/32/52/388793252.db2.gz CNWHOCCVXJHSRN-UHFFFAOYSA-N 0 0 297.318 0.522 40 0 CCABRN CS(=O)(=O)N1CC=C[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000012182658 388779824 /nfs/dbraw/zinc/77/98/24/388779824.db2.gz VDEVELHVZZXDMV-LBPRGKRZSA-N 0 0 298.339 0.642 40 0 CCABRN COc1cc(O)c2c(c1)C1=C[C@@H](O)[C@H](O)C[C@@]1(C)OC2=O ZINC000013312093 388787583 /nfs/dbraw/zinc/78/75/83/388787583.db2.gz MMHTXEATDNFMMY-IXPVHAAZSA-N 0 0 292.287 0.839 40 0 biogenic,in-vitro CCABRN COC(=O)Cc1nn(CC(=O)OC)c(=O)c2ccccc12 ZINC000041107418 388862011 /nfs/dbraw/zinc/86/20/11/388862011.db2.gz HXBGUERUQFHEQB-UHFFFAOYSA-N 0 0 290.275 0.285 40 0 CCABRN O=C(NCCc1ccccn1)C(=O)Nc1nccs1 ZINC000042646800 388867315 /nfs/dbraw/zinc/86/73/15/388867315.db2.gz PQZQUTPQJQNJNX-UHFFFAOYSA-N 0 0 276.321 0.836 40 0 CCABRN CNC(=O)[C@@H]1CN(c2nc(C)cc(C)n2)CCN1C(C)C ZINC000072369204 388961381 /nfs/dbraw/zinc/96/13/81/388961381.db2.gz IRQTVJUZWALJKD-ZDUSSCGKSA-N 0 0 291.399 0.738 40 0 CCABRN CN1CCC[C@@](C)(c2n[nH]cc2S(C)(=O)=O)C1 ZINC000072388696 388961582 /nfs/dbraw/zinc/96/15/82/388961582.db2.gz LVMJHBNTHJLFEV-LLVKDONJSA-N 0 0 257.359 0.797 40 0 CCABRN O=c1cc[nH]cc1S(=O)(=O)N1CCCCCC1 ZINC000071221093 388956968 /nfs/dbraw/zinc/95/69/68/388956968.db2.gz ZUWAARVSQNMXJJ-UHFFFAOYSA-N 0 0 256.327 0.940 40 0 CCABRN CC(=O)N(C[C@H]1CCCC[N@@H+]1CC(=O)[O-])C1CC1 ZINC000079418398 388997135 /nfs/dbraw/zinc/99/71/35/388997135.db2.gz WRMPYQAOVHVOJH-GFCCVEGCSA-N 0 0 254.330 0.936 40 0 CCABRN CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096184850 389048454 /nfs/dbraw/zinc/04/84/54/389048454.db2.gz NRRDPCMECMVZNZ-WDEREUQCSA-N 0 0 261.329 0.811 40 0 CCABRN Cc1nnn2c1CO[C@H](CNC(=O)Cc1ccsc1)C2 ZINC000096199164 389050594 /nfs/dbraw/zinc/05/05/94/389050594.db2.gz BNORFUYLNBYGKK-LLVKDONJSA-N 0 0 292.364 0.906 40 0 CCABRN Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2cccn2C)cn1 ZINC000096200573 389051067 /nfs/dbraw/zinc/05/10/67/389051067.db2.gz KJUDGJGHLALESN-KBPBESRZSA-N 0 0 288.351 0.577 40 0 CCABRN O=C(Cc1ccsc1)N1CCC2(CC1)CNC(=O)CO2 ZINC000096201337 389051257 /nfs/dbraw/zinc/05/12/57/389051257.db2.gz BULKNULGWSWQPY-UHFFFAOYSA-N 0 0 294.376 0.798 40 0 CCABRN CC(C)C(=O)N1C[C@@H]2[C@H](C1)OCCN2C[C@@H]1CCCO1 ZINC000096246481 389057175 /nfs/dbraw/zinc/05/71/75/389057175.db2.gz KJPBJUFGNXRFGU-MJBXVCDLSA-N 0 0 282.384 0.733 40 0 CCABRN CNC(=O)c1nc2c(s1)CCN(C(C)=O)CC2 ZINC000096264755 389057920 /nfs/dbraw/zinc/05/79/20/389057920.db2.gz YEQPODBXRAHXJV-UHFFFAOYSA-N 0 0 253.327 0.450 40 0 CCABRN CN(C)Cc1n[nH]c2c1CCN(C(=O)c1ccc[nH]1)C2 ZINC000096255841 389058014 /nfs/dbraw/zinc/05/80/14/389058014.db2.gz PRFSBVLFJVYVHG-UHFFFAOYSA-N 0 0 273.340 0.998 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccccc1F ZINC000096525238 389064529 /nfs/dbraw/zinc/06/45/29/389064529.db2.gz OTOXCZPXHIRPDD-GHMZBOCLSA-N 0 0 261.318 0.621 40 0 CCABRN CS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(Cl)c1 ZINC000096525025 389064591 /nfs/dbraw/zinc/06/45/91/389064591.db2.gz KGXFGOVWDFEKDM-VHSXEESVSA-N 0 0 263.746 0.745 40 0 CCABRN CS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(Cl)cc1 ZINC000096525050 389064975 /nfs/dbraw/zinc/06/49/75/389064975.db2.gz OYQQYSNPMDGZQA-NXEZZACHSA-N 0 0 263.746 0.745 40 0 CCABRN CS(=O)(=O)C[C@]1(c2cccc(F)c2)OC[C@H](CO)O1 ZINC000096531703 389065415 /nfs/dbraw/zinc/06/54/15/389065415.db2.gz JUWKGVRTDIILTA-RYUDHWBXSA-N 0 0 290.312 0.431 40 0 CCABRN CC(C)N1CCO[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]21 ZINC000096054290 389043410 /nfs/dbraw/zinc/04/34/10/389043410.db2.gz NFDIGRJGBINNIW-NEPJUHHUSA-N 0 0 274.386 0.272 40 0 CCABRN CN(C)Cc1nn(C)c2c1CN(c1ncccn1)C2 ZINC000096084463 389044435 /nfs/dbraw/zinc/04/44/35/389044435.db2.gz UAQPUZXQHWGLMA-UHFFFAOYSA-N 0 0 258.329 0.792 40 0 CCABRN Cn1nccc1S(=O)(=O)NCC[C@@H]1CCOC1 ZINC000329640857 389181497 /nfs/dbraw/zinc/18/14/97/389181497.db2.gz XIHGPZJOFCVGBO-SECBINFHSA-N 0 0 259.331 0.125 40 0 CCABRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2([NH3+])C(=O)[O-])cc1 ZINC000242495202 389202019 /nfs/dbraw/zinc/20/20/19/389202019.db2.gz FZMZECCPMXHUAZ-WZRBSPASSA-N 0 0 283.349 0.542 40 0 CCABRN COc1ccccc1CN1CCN(C(C)=O)[C@@H](C(N)=O)C1 ZINC000257278560 389269226 /nfs/dbraw/zinc/26/92/26/389269226.db2.gz OCSCLLJPKUCLIA-CYBMUJFWSA-N 0 0 291.351 0.213 40 0 CCABRN CC(=O)N(C)[C@@H]1CCOC2(CC[NH+](CC(=O)[O-])CC2)C1 ZINC000257261748 389269423 /nfs/dbraw/zinc/26/94/23/389269423.db2.gz LIRACIOKRGVVLJ-GFCCVEGCSA-N 0 0 284.356 0.563 40 0 CCABRN CCc1ccc(CNC(=O)C(=O)NC[C@H](C)O)cc1 ZINC000408708199 389375263 /nfs/dbraw/zinc/37/52/63/389375263.db2.gz VUZOXMRLPLJJDM-JTQLQIEISA-N 0 0 264.325 0.362 40 0 CCABRN COc1ccc2c(c1)c1[nH]c(=O)n(N)c(=O)c1n2C ZINC000408712441 389376333 /nfs/dbraw/zinc/37/63/33/389376333.db2.gz DTNLSBJVVWTVTD-UHFFFAOYSA-N 0 0 260.253 0.316 40 0 CCABRN COC(=O)COc1ccccc1/C=C1/NC(=O)N(C)C1=O ZINC000409191454 389376770 /nfs/dbraw/zinc/37/67/70/389376770.db2.gz HWSKHIBVAQWIOI-JXMROGBWSA-N 0 0 290.275 0.761 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 ZINC000000558392 169668199 /nfs/dbraw/zinc/66/81/99/169668199.db2.gz AUACYBFZMWBVTG-UHFFFAOYSA-N 0 0 294.315 0.959 40 0 CCABRN O=C1CO[C@@H](C(O)(c2ccccc2)c2ccccc2)C(=O)N1 ZINC000001612014 169725310 /nfs/dbraw/zinc/72/53/10/169725310.db2.gz CKQBLTUBLCFAFJ-OAHLLOKOSA-N 0 0 297.310 0.964 40 0 CCABRN CCN(Cc1ccc(C)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000575420080 390839338 /nfs/dbraw/zinc/83/93/38/390839338.db2.gz FJUBMSVJPYFOIP-ZIAGYGMSSA-N 0 0 283.393 0.975 40 0 CCABRN O=S1(=O)CC[C@H](N(Cc2ccccc2)C[C@@H](O)CO)C1 ZINC000575420170 390839550 /nfs/dbraw/zinc/83/95/50/390839550.db2.gz GPRXXTHRNDEIDZ-UONOGXRCSA-N 0 0 299.392 0.029 40 0 CCABRN COC(=O)c1cn(C)nc1COC[C@H]1CCCO1 ZINC000575441340 390840949 /nfs/dbraw/zinc/84/09/49/390840949.db2.gz DDYFHZRWDCVNAL-SECBINFHSA-N 0 0 254.286 0.902 40 0 CCABRN C[Si](C)(C)NC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000195793452 130747782 /nfs/dbraw/zinc/74/77/82/130747782.db2.gz VJDJHGZNYVTRLM-ZETCQYMHSA-N 0 0 266.464 0.473 40 0 CCABRN Cc1nccc([C@@]2(C)CN(S(C)(=O)=O)CCO2)n1 ZINC000205674491 397431262 /nfs/dbraw/zinc/43/12/62/397431262.db2.gz REJKQMXOYSKRLJ-LLVKDONJSA-N 0 0 271.342 0.292 40 0 CCABRN CN(C)S(=O)(=O)N1CCCC[C@@H]1c1ccncn1 ZINC000205672406 397431280 /nfs/dbraw/zinc/43/12/80/397431280.db2.gz GTVNWPMXMDCJLH-LLVKDONJSA-N 0 0 270.358 0.810 40 0 CCABRN CCOC(=O)N1N=C(N)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 ZINC000035269889 285817565 /nfs/dbraw/zinc/81/75/65/285817565.db2.gz QPGYUAXVMWLYLW-RKDXNWHRSA-N 0 0 298.343 0.966 40 0 CCABRN CO[C@H]1Cn2cccc2CN(S(=O)(=O)C2CC2)C1 ZINC000247825229 286117962 /nfs/dbraw/zinc/11/79/62/286117962.db2.gz FKZLNWZNBWMYTE-NSHDSACASA-N 0 0 270.354 0.811 40 0 CCABRN CS(=O)(=O)N1CCC[C@]2(CCN(c3ncccn3)C2)C1 ZINC000008582145 286610110 /nfs/dbraw/zinc/61/01/10/286610110.db2.gz VMTLXCKKBVOZDT-CYBMUJFWSA-N 0 0 296.396 0.729 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2ccc(OC)cc2C(=O)O1 ZINC000003847783 169916513 /nfs/dbraw/zinc/91/65/13/169916513.db2.gz SXKILCYABWJQOR-UHFFFAOYSA-N 0 0 294.259 0.493 40 0 CCABRN OC[C@@H](O)[C@H](O)[C@H](O)C(c1ccccc1)c1ccccc1 ZINC000004962313 170045665 /nfs/dbraw/zinc/04/56/65/170045665.db2.gz JVGNUGXWTRLOLK-HYVNUMGLSA-N 0 0 288.343 0.894 40 0 CCABRN O=C(NCCO)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1 ZINC000004983803 170049028 /nfs/dbraw/zinc/04/90/28/170049028.db2.gz QCOAAPJHYCTDQV-KAMYIIQDSA-N 0 0 299.330 0.894 40 0 CCABRN Cc1nnsc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000005239334 170078689 /nfs/dbraw/zinc/07/86/89/170078689.db2.gz FLJMKUWLNYERIE-UHFFFAOYSA-N 0 0 288.288 0.982 40 0 CCABRN COC(=O)[C@@H]1CCCN1C(=O)/C(=C/C(C)C)NC(C)=O ZINC000005374292 170090495 /nfs/dbraw/zinc/09/04/95/170090495.db2.gz LGAKADQGRWTJDJ-KGTBHZDVSA-N 0 0 282.340 0.826 40 0 CCABRN CCNc1nc(Cl)nc(NCC(=O)OCC)n1 ZINC000005650467 170124012 /nfs/dbraw/zinc/12/40/12/170124012.db2.gz YESXTECNXIKUMM-UHFFFAOYSA-N 0 0 259.697 0.932 40 0 CCABRN CCOC(=O)[C@H](Cc1ccc(O)c(C=O)c1)NC(C)=O ZINC000005833061 170145096 /nfs/dbraw/zinc/14/50/96/170145096.db2.gz ALJORACUFOPPRC-LBPRGKRZSA-N 0 0 279.292 0.815 40 0 CCABRN CN1C=Nc2c(ncn2[C@@H]2CC[C@@H](CO)O2)[C@@H]1O ZINC000005883809 170149915 /nfs/dbraw/zinc/14/99/15/170149915.db2.gz YWTQNDFEJJIOOG-LAEOZQHASA-N 0 0 252.274 0.149 40 0 CCABRN COC(=O)[C@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O ZINC000005997345 170166389 /nfs/dbraw/zinc/16/63/89/170166389.db2.gz TXEPVYJMEIDYQB-JTQLQIEISA-N 0 0 290.275 0.090 40 0 CCABRN O=C(NCCCn1ccnc1)C(=O)NCc1ccccc1 ZINC000006110456 170176451 /nfs/dbraw/zinc/17/64/51/170176451.db2.gz ZVWFARKKWVTRSC-UHFFFAOYSA-N 0 0 286.335 0.706 40 0 CCABRN Cn1c2[nH]c(Cc3cccs3)nc2c(=O)n(C)c1=O ZINC000008616171 170342862 /nfs/dbraw/zinc/34/28/62/170342862.db2.gz NUMLXNCZORXRJO-UHFFFAOYSA-N 0 0 276.321 0.613 40 0 CCABRN Cc1nnc(CCN2C(=O)c3ccccc3C2=O)[nH]1 ZINC000008677783 170345154 /nfs/dbraw/zinc/34/51/54/170345154.db2.gz WLTXHOWNSDGBKX-UHFFFAOYSA-N 0 0 256.265 0.952 40 0 CCABRN CCCOc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1 ZINC000009235835 170367883 /nfs/dbraw/zinc/36/78/83/170367883.db2.gz ZDGZXMFZNXJFLY-SNVBAGLBSA-N 0 0 280.324 0.911 40 0 CCABRN Cc1ccc2[nH]cc(NC(=O)NCCO)c(=O)c2c1 ZINC000013565931 170563512 /nfs/dbraw/zinc/56/35/12/170563512.db2.gz KTXJJDICDXLOEP-UHFFFAOYSA-N 0 0 261.281 0.950 40 0 CCABRN Cc1cc(NC(=S)N[C@@H]2C=CS(=O)(=O)C2)no1 ZINC000575425869 411831348 /nfs/dbraw/zinc/83/13/48/411831348.db2.gz ZGWRCXWZNVBJHY-SSDOTTSWSA-N 0 0 273.339 0.580 40 0 CCABRN Nc1ccccc1S(=O)(=O)NC[C@H]1CCCO1 ZINC000020155311 171038493 /nfs/dbraw/zinc/03/84/93/171038493.db2.gz JMSZPVZXVKHAOG-SECBINFHSA-N 0 0 256.327 0.726 40 0 CCABRN COc1cc(N)c(C(=O)N2CCOCC2)cc1OC ZINC000020155501 171039046 /nfs/dbraw/zinc/03/90/46/171039046.db2.gz RNJJIDCKGCFGNF-UHFFFAOYSA-N 0 0 266.297 0.758 40 0 CCABRN CCOc1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1 ZINC000020177728 171042786 /nfs/dbraw/zinc/04/27/86/171042786.db2.gz IQBLWNYSWMLEPI-UHFFFAOYSA-N 0 0 275.264 0.714 40 0 CCABRN O=C(C[S@@](=O)Cc1ccco1)NC/C=C\CO ZINC000026892525 171502176 /nfs/dbraw/zinc/50/21/76/171502176.db2.gz PBCMELWFWHEYNS-NLVOMGJBSA-N 0 0 257.311 0.193 40 0 CCABRN NC(=O)c1ccc(NCCN2CCOCC2)c(N)c1 ZINC000035330806 172129980 /nfs/dbraw/zinc/12/99/80/172129980.db2.gz DDXUKSQZCYNUBM-UHFFFAOYSA-N 0 0 264.329 0.112 40 0 CCABRN C[C@H](C[C@]12CCCN1C(=O)[C@H]1CCCN1C2=O)OC(N)=O ZINC000106939143 298894739 /nfs/dbraw/zinc/89/47/39/298894739.db2.gz LZRMGGWCVAVBJA-RULNRJAQSA-N 0 0 295.339 0.226 40 0 biogenic,in-vitro CCABRN Cn1ccc(C(=O)N2CCC[C@](C)(C(N)=O)C2)n1 ZINC000072355262 176375301 /nfs/dbraw/zinc/37/53/01/176375301.db2.gz OMCCTDZTZJENJW-LBPRGKRZSA-N 0 0 250.302 0.148 40 0 CCABRN Cc1nc(C2CCN(CC(N)=O)CC2)cc(N(C)C)n1 ZINC000072363776 176378085 /nfs/dbraw/zinc/37/80/85/176378085.db2.gz RDSVRTLABXBDGH-UHFFFAOYSA-N 0 0 277.372 0.516 40 0 CCABRN Cn1nc([C@H]2CCCN(CC(N)=O)C2)c2nccnc21 ZINC000072363760 176378198 /nfs/dbraw/zinc/37/81/98/176378198.db2.gz KOSFRPJCJMTZSC-VIFPVBQESA-N 0 0 274.328 0.028 40 0 CCABRN CNC(=O)CNc1cncc(C2CCN(C(C)=O)CC2)n1 ZINC000072365560 176380572 /nfs/dbraw/zinc/38/05/72/176380572.db2.gz HIXKEROPAZASHR-UHFFFAOYSA-N 0 0 291.355 0.360 40 0 CCABRN CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000072368798 176383535 /nfs/dbraw/zinc/38/35/35/176383535.db2.gz OZBQUUHOCLAMRH-JTQLQIEISA-N 0 0 283.353 0.228 40 0 CCABRN O=C(CN1[C@@H]2CC[C@H]1CC(=O)NC2)NCc1ccccc1 ZINC000072373431 176384862 /nfs/dbraw/zinc/38/48/62/176384862.db2.gz FCPNMXRICXUWHU-UONOGXRCSA-N 0 0 287.363 0.656 40 0 CCABRN Nc1n[nH]c2nc(C3CCN(C(=O)CO)CC3)ccc12 ZINC000072374104 176385318 /nfs/dbraw/zinc/38/53/18/176385318.db2.gz IPGJPNABHWWSTH-UHFFFAOYSA-N 0 0 275.312 0.238 40 0 CCABRN CCn1cc(CN(C)C(=O)[C@@]2(C)CN(C)CCO2)c(C)n1 ZINC000072378280 176385656 /nfs/dbraw/zinc/38/56/56/176385656.db2.gz BHHREHFFLSGCDP-OAHLLOKOSA-N 0 0 294.399 0.891 40 0 CCABRN CNC(=O)[C@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072378226 176386275 /nfs/dbraw/zinc/38/62/75/176386275.db2.gz HPUXEFFMHUEGDE-CYBMUJFWSA-N 0 0 264.329 0.408 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2ccc3ccccc3n2)CCO1 ZINC000072379679 176386851 /nfs/dbraw/zinc/38/68/51/176386851.db2.gz HSSYRIWJMSNWGD-MRXNPFEDSA-N 0 0 299.330 0.951 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)CCOc2ccccc2)CCO1 ZINC000072379898 176387117 /nfs/dbraw/zinc/38/71/17/176387117.db2.gz BEJZYKZYRLENFW-HNNXBMFYSA-N 0 0 292.335 0.558 40 0 CCABRN Nc1nccc(C2CN(C(=O)c3cnccn3)C2)n1 ZINC000072385284 176389853 /nfs/dbraw/zinc/38/98/53/176389853.db2.gz YOCWFZNUSBFMNH-UHFFFAOYSA-N 0 0 256.269 0.088 40 0 CCABRN Cn1ccnc1CN1CC[C@@H](c2cc(CCO)[nH]n2)C1 ZINC000072385844 176390313 /nfs/dbraw/zinc/39/03/13/176390313.db2.gz ZGALHFABDPZBGC-LLVKDONJSA-N 0 0 275.356 0.668 40 0 CCABRN O=C(NCCn1c(=O)oc2ccccc21)c1cnccn1 ZINC000072397432 176394292 /nfs/dbraw/zinc/39/42/92/176394292.db2.gz NNFLGPXZCPZQPP-UHFFFAOYSA-N 0 0 284.275 0.815 40 0 CCABRN O[C@H]1COCCN(Cc2cccc3c2OCO3)C1 ZINC000077266048 177247188 /nfs/dbraw/zinc/24/71/88/177247188.db2.gz VGMXWZFDCJZTIW-LLVKDONJSA-N 0 0 251.282 0.608 40 0 biogenic,in-vitro CCABRN CC(C)(C)CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000222559619 544821463 /nfs/dbraw/zinc/82/14/63/544821463.db2.gz XDODNIQZFBJEBQ-JTQLQIEISA-N 0 0 276.402 0.820 40 0 CCABRN CN1C[C@H]2CN(C(=O)c3cccnc3)CCN2C1=O ZINC000085436084 276987653 /nfs/dbraw/zinc/98/76/53/276987653.db2.gz RNCWMVIPNYEEGF-NSHDSACASA-N 0 0 260.297 0.273 40 0 biogenic,in-vitro CCABRN CC(=O)NC[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O ZINC000257314863 277036024 /nfs/dbraw/zinc/03/60/24/277036024.db2.gz UYVOJFGQYBYUKN-KQURDKLPSA-N 0 0 262.309 0.745 40 0 CCABRN CC(=O)N1CCN[C@@H](C(=O)N2CCCCCC2)C1 ZINC000257250977 278044764 /nfs/dbraw/zinc/04/47/64/278044764.db2.gz JOUVCZHKTYJQSV-GFCCVEGCSA-N 0 0 253.346 0.209 40 0 CCABRN Cc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C)n1 ZINC000040497099 278712045 /nfs/dbraw/zinc/71/20/45/278712045.db2.gz AVARVAFVQGRIRZ-UHFFFAOYSA-N 0 0 270.358 0.175 40 0 CCABRN NN[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O ZINC000035682679 279659739 /nfs/dbraw/zinc/65/97/39/279659739.db2.gz UNWGBXOBTSLXLR-JTQLQIEISA-N 0 0 264.329 0.492 40 0 CCABRN CN(C)S(=O)(=O)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000072381782 289253588 /nfs/dbraw/zinc/25/35/88/289253588.db2.gz REPOOUFMSYQYFX-SNVBAGLBSA-N 0 0 258.347 0.743 40 0 CCABRN O=C(C1CCOCC1)N1CCC2(CCNC2=O)CC1 ZINC000096046708 303560504 /nfs/dbraw/zinc/56/05/04/303560504.db2.gz XLZCOOHSLOEJPP-UHFFFAOYSA-N 0 0 266.341 0.542 40 0 CCABRN COCCn1cc(Br)c2[nH]nc(N)c2c1=O ZINC000575423285 545102323 /nfs/dbraw/zinc/10/23/23/545102323.db2.gz LUWQUXBPXZPMRR-UHFFFAOYSA-N 0 0 287.117 0.716 40 0 CCABRN CCCn1cc(N)c(C(=O)NC[C@H]2CCCO2)n1 ZINC000685936606 567104259 /nfs/dbraw/zinc/10/42/59/567104259.db2.gz KLMAPOIWKGWFND-SECBINFHSA-N 0 0 252.318 0.784 40 0 CCABRN Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2 ZINC000090397540 349436856 /nfs/dbraw/zinc/43/68/56/349436856.db2.gz SHZUOSYTHCKIMW-UHFFFAOYSA-N 0 0 259.356 0.576 40 0 CCABRN C[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F ZINC000095620256 185016622 /nfs/dbraw/zinc/01/66/22/185016622.db2.gz ARYFGXHPYBPFCG-NKWVEPMBSA-N 0 0 289.275 0.257 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@@H]2O1 ZINC000096043223 185070575 /nfs/dbraw/zinc/07/05/75/185070575.db2.gz VHTOKPZJYWOMRP-UHTWSYAYSA-N 0 0 279.340 0.708 40 0 CCABRN COCC(=O)N1C[C@@H]2COC[C@@H](Cc3nc(C)no3)[C@@H]2C1 ZINC000096057274 185077900 /nfs/dbraw/zinc/07/79/00/185077900.db2.gz SMETUGLMLLRILT-UTUOFQBUSA-N 0 0 295.339 0.288 40 0 CCABRN O=C(c1ccnnc1)N1CCC2(CCNC2=O)CC1 ZINC000096062915 185082966 /nfs/dbraw/zinc/08/29/66/185082966.db2.gz YMTOKVQHELPDJZ-UHFFFAOYSA-N 0 0 260.297 0.219 40 0 CCABRN O=C(CO)N1CC[C@@]2(CC(=O)N(c3cccc(F)c3)C2)C1 ZINC000096077948 185090161 /nfs/dbraw/zinc/09/01/61/185090161.db2.gz DIUBFRHGUFQTPV-OAHLLOKOSA-N 0 0 292.310 0.773 40 0 CCABRN CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccco3)C[C@H]2N1C(C)=O ZINC000096081539 185091004 /nfs/dbraw/zinc/09/10/04/185091004.db2.gz TVFAESIQPFOLJQ-FPMFFAJLSA-N 0 0 291.351 0.447 40 0 CCABRN O=C(c1ccsc1)N1C[C@H]2CCN(CCO)C(=O)[C@@H]2C1 ZINC000096081983 185092595 /nfs/dbraw/zinc/09/25/95/185092595.db2.gz XOLMZNWFQQCAKZ-ZYHUDNBSSA-N 0 0 294.376 0.661 40 0 CCABRN O=C(CO)N1CC[C@H]([C@H]2C(=O)Nc3ccccc32)C1 ZINC000096087200 185093696 /nfs/dbraw/zinc/09/36/96/185093696.db2.gz SDXGQZKAKWNDQO-TVQRCGJNSA-N 0 0 260.293 0.563 40 0 CCABRN CN1C[C@H]2CCN(C(=O)c3ccno3)CC[C@H]2S1(=O)=O ZINC000096145591 185106823 /nfs/dbraw/zinc/10/68/23/185106823.db2.gz LHGUAQZWCMAPKY-MWLCHTKSSA-N 0 0 299.352 0.171 40 0 CCABRN CC(C)NC(=O)[C@H]1C[C@H]2OCC[C@H]2N(c2ncccn2)C1 ZINC000096041203 349616397 /nfs/dbraw/zinc/61/63/97/349616397.db2.gz KEFMMMWNJDVJRK-YNEHKIRRSA-N 0 0 290.367 0.985 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H]2[C@H](OCC3CC3)CC[C@@H]21 ZINC000096057900 349617070 /nfs/dbraw/zinc/61/70/70/349617070.db2.gz TWSXPHYOSSQDDV-YNEHKIRRSA-N 0 0 289.397 0.995 40 0 CCABRN CN1CCN([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 ZINC000101274049 349661528 /nfs/dbraw/zinc/66/15/28/349661528.db2.gz CRAZTZTYJLLKHL-CYBMUJFWSA-N 0 0 291.326 0.705 40 0 CCABRN COc1ccc(-n2ncc3c2ncn(N)c3=O)cc1Cl ZINC000085397929 179050512 /nfs/dbraw/zinc/05/05/12/179050512.db2.gz IAXGAFHYLVAAQZ-UHFFFAOYSA-N 0 0 291.698 0.958 40 0 CCABRN COC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000096039168 293297117 /nfs/dbraw/zinc/29/71/17/293297117.db2.gz SZZNMEFQXXLDHG-VXGBXAGGSA-N 0 0 292.401 0.310 40 0 CCABRN O=C1NC(=O)[C@H]2[C@H]1[C@H](c1ccco1)NN2Cc1ccccc1 ZINC000100781303 185724979 /nfs/dbraw/zinc/72/49/79/185724979.db2.gz POQODQPYHFVSQT-HZSPNIEDSA-N 0 0 297.314 0.982 40 0 CCABRN CO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000000061538 347938240 /nfs/dbraw/zinc/93/82/40/347938240.db2.gz UKHJYNJLXQXFTI-JWZAGAIZSA-N 0 0 268.309 0.685 40 0 biogenic,in-vitro CCABRN CCn1nnnc1SCC(=O)NC1CCCC1 ZINC000001357419 347954346 /nfs/dbraw/zinc/95/43/46/347954346.db2.gz FYTIGBUIMRVESQ-UHFFFAOYSA-N 0 0 255.347 0.844 40 0 CCABRN CC(C)(C)C(=O)OCn1cnc2c1nc[n+]([O-])c2N ZINC000001635748 347958640 /nfs/dbraw/zinc/95/86/40/347958640.db2.gz JOENZTDOQNZWMR-UHFFFAOYSA-N 0 0 265.273 0.194 40 0 CCABRN Nc1c(C(=O)Nc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001616421 347958683 /nfs/dbraw/zinc/95/86/83/347958683.db2.gz YGGHTARZSGUZMI-UHFFFAOYSA-N 0 0 296.286 0.941 40 0 CCABRN CN(C)C1=NS(=O)(=O)N=C(N(C)c2ccccc2)O1 ZINC000001711385 347961549 /nfs/dbraw/zinc/96/15/49/347961549.db2.gz YJDOBENIBUELKI-UHFFFAOYSA-N 0 0 282.325 0.671 40 0 CCABRN [NH3+][C@H](CC1=CS(=O)(=O)c2ccccc21)C(=O)[O-] ZINC000001742450 347962619 /nfs/dbraw/zinc/96/26/19/347962619.db2.gz GLRBRIJNUUFMIE-SECBINFHSA-N 0 0 253.279 0.617 40 0 CCABRN O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2o1 ZINC000002353707 347966496 /nfs/dbraw/zinc/96/64/96/347966496.db2.gz WQLKRETXZLXHRI-QMMMGPOBSA-N 0 0 298.320 0.578 40 0 CCABRN Cc1nnc(SC[C@H](O)COCCO)s1 ZINC000002409251 347966966 /nfs/dbraw/zinc/96/69/66/347966966.db2.gz OXBBWNQVAFZHIU-SSDOTTSWSA-N 0 0 250.345 0.308 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)C(C)(C)C)n1 ZINC000000558348 347950376 /nfs/dbraw/zinc/95/03/76/347950376.db2.gz FAVWHMLSYWBSFN-UHFFFAOYSA-N 0 0 256.335 0.552 40 0 CCABRN CCCC(=O)NC(=S)Nc1nnnn1CCC ZINC000000569546 347950507 /nfs/dbraw/zinc/95/05/07/347950507.db2.gz PDZCUAXEHJTHDE-UHFFFAOYSA-N 0 0 256.335 0.696 40 0 CCABRN NC(=O)NCCc1cccc(CCNC(N)=O)c1 ZINC000003845288 347986259 /nfs/dbraw/zinc/98/62/59/347986259.db2.gz ASENOTXUFGLILE-UHFFFAOYSA-N 0 0 250.302 0.108 40 0 CCABRN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](CO)O[C@H]2O1 ZINC000003851426 347986709 /nfs/dbraw/zinc/98/67/09/347986709.db2.gz POORJMIIHXHXAV-ZOZBQHSOSA-N 0 0 260.286 0.375 40 0 biogenic,in-vitro CCABRN CCN1CCN(c2ncc(C(=O)OC)c(C)n2)CC1 ZINC000013638890 348028372 /nfs/dbraw/zinc/02/83/72/348028372.db2.gz FSLZCUXAXDBCTO-UHFFFAOYSA-N 0 0 264.329 0.714 40 0 CCABRN Cn1c2ncn(CC(=O)Nc3ccccc3)c2c(=O)[nH]c1=O ZINC000004619573 347999339 /nfs/dbraw/zinc/99/93/39/347999339.db2.gz PBDWTGXAHHERGR-UHFFFAOYSA-N 0 0 299.290 0.062 40 0 CCABRN CSc1nc2c(ncn2[C@@H]2C=C[C@@H](O)CO2)c(N)n1 ZINC000004775800 348000010 /nfs/dbraw/zinc/00/00/10/348000010.db2.gz CFOVCFKYMLEJOM-RQJHMYQMSA-N 0 0 279.325 0.576 40 0 CCABRN COC(=O)CN1C(=O)C(=Cc2ccccc2)NC1=S ZINC000008092019 348010766 /nfs/dbraw/zinc/01/07/66/348010766.db2.gz ZKWLPVULPGZWQZ-YFHOEESVSA-N 0 0 276.317 0.917 40 0 CCABRN O=C(NCc1ccccc1)[C@H]1CC(=O)Nc2ncnn21 ZINC000012652868 348020878 /nfs/dbraw/zinc/02/08/78/348020878.db2.gz ZCVBPOVHUWBVAU-SNVBAGLBSA-N 0 0 271.280 0.478 40 0 CCABRN C[C@H](C(=O)NCc1ccco1)N1CCN(C)CC1 ZINC000019624590 348065420 /nfs/dbraw/zinc/06/54/20/348065420.db2.gz KDHSLKRMSXNJFZ-LLVKDONJSA-N 0 0 251.330 0.532 40 0 CCABRN NC(=O)NCn1c(=S)sc(=S)n1CNC(N)=O ZINC000016136373 348043882 /nfs/dbraw/zinc/04/38/82/348043882.db2.gz BRPJPSBVLWBIBM-UHFFFAOYSA-N 0 0 294.387 0.062 40 0 CCABRN CCOC(=O)[C@H]1CNCCN1C(=O)OC(C)(C)C ZINC000016697872 348049733 /nfs/dbraw/zinc/04/97/33/348049733.db2.gz OAFFPKBXWFPANL-SECBINFHSA-N 0 0 258.318 0.758 40 0 CCABRN CCCn1nccc1C(=O)NCCN1CCOCC1 ZINC000028242498 348105811 /nfs/dbraw/zinc/10/58/11/348105811.db2.gz JKVGWQVDSZWDKY-UHFFFAOYSA-N 0 0 266.345 0.355 40 0 CCABRN C/C=C/C(=O)OCCN1CCN(C(=O)/C=C/C)CC1 ZINC000031624099 348126416 /nfs/dbraw/zinc/12/64/16/348126416.db2.gz IQWHNNBAGUABQB-GGWOSOGESA-N 0 0 266.341 0.826 40 0 CCABRN CCOC(=O)[C@@H](N)[C@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC000026893870 348095348 /nfs/dbraw/zinc/09/53/48/348095348.db2.gz CEEHCOWSYFANRT-WDEREUQCSA-N 0 0 287.337 0.014 40 0 CCABRN CCn1ncc(Br)c1C(=O)NCC(=O)OC ZINC000032611027 348135243 /nfs/dbraw/zinc/13/52/43/348135243.db2.gz BQYJONULRXMRFB-UHFFFAOYSA-N 0 0 290.117 0.568 40 0 CCABRN COC(=O)[C@@H](C)N(C(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000032641421 348136229 /nfs/dbraw/zinc/13/62/29/348136229.db2.gz XXZRYAZAVGYSKN-ZJUUUORDSA-N 0 0 291.369 0.220 40 0 CCABRN CCOC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C ZINC000033662906 348147279 /nfs/dbraw/zinc/14/72/79/348147279.db2.gz HJOPVXPSBUPQEH-UHFFFAOYSA-N 0 0 286.353 0.863 40 0 CCABRN O=C(CN1CCc2ccccc2C1)N1CCNC1=O ZINC000036383591 348166991 /nfs/dbraw/zinc/16/69/91/348166991.db2.gz ZXXFUZSMRGKEOL-UHFFFAOYSA-N 0 0 259.309 0.597 40 0 CCABRN O=C(N[C@@H]1CS[C@@H](CO)[C@@H]1O)c1ccccc1 ZINC000036556800 348167509 /nfs/dbraw/zinc/16/75/09/348167509.db2.gz WLVGJQLOEBBSPN-OUAUKWLOSA-N 0 0 253.323 0.254 40 0 CCABRN COc1ccc([C@H]2CC(=O)N=C3NC=NN32)c(OC)c1 ZINC000038315260 348227216 /nfs/dbraw/zinc/22/72/16/348227216.db2.gz NBPZINLOUFBKGA-SNVBAGLBSA-N 0 0 274.280 0.880 40 0 CCABRN CCNC(=S)NCCN1CCN(c2ncccn2)CC1 ZINC000044241695 348316821 /nfs/dbraw/zinc/31/68/21/348316821.db2.gz ZRKAWZULHYQHSN-UHFFFAOYSA-N 0 0 294.428 0.083 40 0 CCABRN CCc1nnc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 ZINC000048473781 348410986 /nfs/dbraw/zinc/41/09/86/348410986.db2.gz PHZVLBLXZUUUSY-ZCFIWIBFSA-N 0 0 290.370 0.409 40 0 CCABRN Cc1sc2nc(C)n3c(nn(CC(N)=O)c3=O)c2c1C ZINC000057467155 348610353 /nfs/dbraw/zinc/61/03/53/348610353.db2.gz HOLVFNNHIYKPEF-UHFFFAOYSA-N 0 0 291.336 0.516 40 0 CCABRN O=C(NCc1cccnc1)[C@@H]1CN(c2cncnc2)CCO1 ZINC000072366433 348921356 /nfs/dbraw/zinc/92/13/56/348921356.db2.gz HNLFZSUWMKJNLU-AWEZNQCLSA-N 0 0 299.334 0.393 40 0 CCABRN CC(C)OC(=O)[C@H](O)S[C@H](O)C(=O)OC(C)C ZINC000148460913 350473693 /nfs/dbraw/zinc/47/36/93/350473693.db2.gz VZTSCGWDKBJGPK-AOOOYVTPSA-N 0 0 266.315 0.260 40 0 CCABRN O=C(c1cncnc1)N1CCC2(CCCNC2=O)CC1 ZINC000108524634 186220910 /nfs/dbraw/zinc/22/09/10/186220910.db2.gz RJMQCMZICRPEEH-UHFFFAOYSA-N 0 0 274.324 0.609 40 0 CCABRN COCCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000164574749 350780561 /nfs/dbraw/zinc/78/05/61/350780561.db2.gz BTSCBEKEUUPDGP-UHFFFAOYSA-N 0 0 291.307 0.475 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@@H]2CC2(CO)CO)cc1 ZINC000217990843 351952457 /nfs/dbraw/zinc/95/24/57/351952457.db2.gz DHTSKXZBOGDXAD-LLVKDONJSA-N 0 0 256.323 0.512 40 0 CCABRN CNc1ncc(C[NH2+][C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760535 351961597 /nfs/dbraw/zinc/96/15/97/351961597.db2.gz GGQDPNBTXXLOKR-SNVBAGLBSA-N 0 0 276.300 0.027 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767333 351961628 /nfs/dbraw/zinc/96/16/28/351961628.db2.gz DJIJAFKMVXJROD-MWLCHTKSSA-N 0 0 282.344 0.612 40 0 CCABRN O=C([O-])[C@H](CO)[NH2+]Cc1cnc(-c2ccccc2)nc1 ZINC000218766139 351961695 /nfs/dbraw/zinc/96/16/95/351961695.db2.gz HCIITKQYEFOYSA-LBPRGKRZSA-N 0 0 273.292 0.679 40 0 CCABRN CC(C)Nc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000225694145 352011277 /nfs/dbraw/zinc/01/12/77/352011277.db2.gz DNHDQYHOPYBCIV-WCBMZHEXSA-N 0 0 268.317 0.221 40 0 CCABRN CN(C)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O ZINC000223606630 351988318 /nfs/dbraw/zinc/98/83/18/351988318.db2.gz ACMVKUUWSMOWJX-UHFFFAOYSA-N 0 0 288.344 0.676 40 0 CCABRN CCOC(=O)c1cnc(NC(=S)NCCOC)nc1C ZINC000225196109 352001141 /nfs/dbraw/zinc/00/11/41/352001141.db2.gz UQNOQLFSYMLJQE-UHFFFAOYSA-N 0 0 298.368 0.895 40 0 CCABRN CCNC(=S)Nc1nc(C)cc(N2CCOCC2)n1 ZINC000225883439 352016524 /nfs/dbraw/zinc/01/65/24/352016524.db2.gz WHJHUMQCLZZMCV-UHFFFAOYSA-N 0 0 281.385 0.928 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)NCc1ccccc1 ZINC000225961807 352018367 /nfs/dbraw/zinc/01/83/67/352018367.db2.gz JUGNWFUGKIPTEF-UHFFFAOYSA-N 0 0 285.369 0.041 40 0 CCABRN CS(=O)(=O)N1Cc2ccnn2C[C@H](COCC2CC2)C1 ZINC000247553242 352420076 /nfs/dbraw/zinc/42/00/76/352420076.db2.gz WNUCTLVGQFCFPO-GFCCVEGCSA-N 0 0 299.396 0.701 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccoc2)Cc2cncn21 ZINC000247942836 352428434 /nfs/dbraw/zinc/42/84/34/352428434.db2.gz JAWJJQPFMRIRDB-LLVKDONJSA-N 0 0 274.280 0.419 40 0 CCABRN CN1CC2(C1)OCC[C@H]2CCNC(=O)c1ccnn1C ZINC000248086834 352431641 /nfs/dbraw/zinc/43/16/41/352431641.db2.gz SRPJZIIAHCZITM-LLVKDONJSA-N 0 0 278.356 0.261 40 0 CCABRN COCCN1C[C@H]2C[C@H](C(=O)NCC(C)C)[C@@H](C1)O2 ZINC000248254475 352433373 /nfs/dbraw/zinc/43/33/73/352433373.db2.gz UBYUDQUAIOVPBW-FRRDWIJNSA-N 0 0 270.373 0.494 40 0 CCABRN C[C@@H]1CN(c2ncc(F)cn2)C[C@]12CCNC2=O ZINC000249693036 352500485 /nfs/dbraw/zinc/50/04/85/352500485.db2.gz NJDQQZZLUQYZHN-PRHODGIISA-N 0 0 250.277 0.578 40 0 CCABRN CN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000250220865 352503646 /nfs/dbraw/zinc/50/36/46/352503646.db2.gz HMCBKQZSQXAHGE-NWDGAFQWSA-N 0 0 273.329 0.415 40 0 CCABRN COCCNC(=O)C1(C)CCN(c2ncccn2)CC1 ZINC000257330657 352553108 /nfs/dbraw/zinc/55/31/08/352553108.db2.gz XPIRNNXETFVFCJ-UHFFFAOYSA-N 0 0 278.356 0.846 40 0 CCABRN C[C@H](NC(=O)OC(C)(C)C)C1([NH2+]CC(=O)[O-])COC1 ZINC000306145859 299196283 /nfs/dbraw/zinc/19/62/83/299196283.db2.gz SUWFPZLYURMXME-QMMMGPOBSA-N 0 0 274.317 0.343 40 0 CCABRN CC(C)c1ncc(NC(=O)Cn2ncn(C)c2=O)cn1 ZINC000279851060 353319842 /nfs/dbraw/zinc/31/98/42/353319842.db2.gz DYGQKAZOKJQPOG-UHFFFAOYSA-N 0 0 276.300 0.134 40 0 CCABRN CC(=O)N1Cc2cncn2[C@@H](C(=O)NC2CC(F)(F)C2)C1 ZINC000306138367 354172800 /nfs/dbraw/zinc/17/28/00/354172800.db2.gz RVXYTYCBDHVJDJ-LLVKDONJSA-N 0 0 298.293 0.700 40 0 CCABRN Cn1nnc2c1[C@@H](COCc1ccccn1)CNC2 ZINC000306129183 354173141 /nfs/dbraw/zinc/17/31/41/354173141.db2.gz HWQXHGCMIGEORD-SNVBAGLBSA-N 0 0 259.313 0.614 40 0 CCABRN COc1ccc(CN2CCC(O)(C(N)=O)CC2)cc1F ZINC000312566501 354209071 /nfs/dbraw/zinc/20/90/71/354209071.db2.gz YWVAORBYIRXEGE-UHFFFAOYSA-N 0 0 282.315 0.647 40 0 CCABRN CCC[C@]1(CO)CCCN1C(=O)c1ccc(=O)[nH]n1 ZINC000331304088 354526547 /nfs/dbraw/zinc/52/65/47/354526547.db2.gz UEPCDXZVPYTYIZ-CYBMUJFWSA-N 0 0 265.313 0.949 40 0 CCABRN COCCCOC1CN(C(=O)c2csnn2)C1 ZINC000331432655 354573431 /nfs/dbraw/zinc/57/34/31/354573431.db2.gz BWPDDYRGHCHRET-UHFFFAOYSA-N 0 0 257.315 0.416 40 0 CCABRN CC(C)c1cc(NC(=O)NCCN2C(=O)CCC2=O)no1 ZINC000332326959 354647265 /nfs/dbraw/zinc/64/72/65/354647265.db2.gz NDURTBJOWIUTNO-UHFFFAOYSA-N 0 0 294.311 0.490 40 0 CCABRN C[C@@]1(F)CNCCN(S(=O)(=O)CCC2CC2)C1 ZINC000335170655 354978428 /nfs/dbraw/zinc/97/84/28/354978428.db2.gz PCVHAORTBCCZNL-LLVKDONJSA-N 0 0 264.366 0.750 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 ZINC000575403066 359042762 /nfs/dbraw/zinc/04/27/62/359042762.db2.gz CNLVFSIEVVSSCS-ADEWGFFLSA-N 0 0 276.340 0.511 40 0 CCABRN O=C(CC1CC1)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 ZINC000575406621 359043764 /nfs/dbraw/zinc/04/37/64/359043764.db2.gz ZFTHTFWOVXCHEQ-CYBMUJFWSA-N 0 0 288.351 0.845 40 0 CCABRN COCCNC(=O)[C@H]1CN(C(=O)C(C)C)Cc2ccnn21 ZINC000575406292 359043897 /nfs/dbraw/zinc/04/38/97/359043897.db2.gz ZDGFRHSGLLYZII-GFCCVEGCSA-N 0 0 294.355 0.185 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)[C@H]3CCOC3)C2)C1 ZINC000575404088 359043914 /nfs/dbraw/zinc/04/39/14/359043914.db2.gz PTTUWLVTDRMKEW-VHSXEESVSA-N 0 0 257.355 0.756 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(c2ncccn2)C1 ZINC000585276543 359258529 /nfs/dbraw/zinc/25/85/29/359258529.db2.gz PNTWLSHDWUFCII-ZDUSSCGKSA-N 0 0 264.329 0.334 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1nonc1C ZINC000585278340 359259264 /nfs/dbraw/zinc/25/92/64/359259264.db2.gz SCCSXKXVYZOUIB-ZDUSSCGKSA-N 0 0 296.327 0.135 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](CC(=O)N(C)C)C1 ZINC000585095383 359248172 /nfs/dbraw/zinc/24/81/72/359248172.db2.gz UAJODOWZGSWNCC-KGYLQXTDSA-N 0 0 290.367 0.901 40 0 CCABRN CO[C@@H]1CO[C@@]2(C1)CCCN(C(=O)Cc1nc(C)no1)C2 ZINC000585102605 359249127 /nfs/dbraw/zinc/24/91/27/359249127.db2.gz BYMUTGJHSGCNPX-SMDDNHRTSA-N 0 0 295.339 0.717 40 0 CCABRN CO[C@]1(CCC(N)=O)CCCN(Cc2ncc[nH]2)C1 ZINC000585275215 359256682 /nfs/dbraw/zinc/25/66/82/359256682.db2.gz ALCVXBFURJSLMN-ZDUSSCGKSA-N 0 0 266.345 0.656 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(C(=O)C(C)(C)OC)C1 ZINC000585275661 359257965 /nfs/dbraw/zinc/25/79/65/359257965.db2.gz HTIFSJBQWJNTJO-AWEZNQCLSA-N 0 0 286.372 0.291 40 0 CCABRN CCSC1=NC(=O)C2=c3ccccc3=N[C@H](CC)N2N1 ZINC000588227445 359318866 /nfs/dbraw/zinc/31/88/66/359318866.db2.gz SJZRAWHPPZFKLN-NSHDSACASA-N 0 0 288.376 0.620 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cccc(=O)[nH]2)[C@@H]1OC ZINC000585288210 359261471 /nfs/dbraw/zinc/26/14/71/359261471.db2.gz RMFDOOYEHDAXAV-WZRBSPASSA-N 0 0 296.323 0.288 40 0 CCABRN COCC[C@H]1COCCN1C[C@H]1CCCS(=O)(=O)C1 ZINC000329575163 202391408 /nfs/dbraw/zinc/39/14/08/202391408.db2.gz AZTQDTWGIIOEOC-OLZOCXBDSA-N 0 0 291.413 0.549 40 0 CCABRN O=C([C@H]1CCCO1)N1CC[C@@]2(C[C@H](n3cnnc3)CO2)C1 ZINC000096072865 296112551 /nfs/dbraw/zinc/11/25/51/296112551.db2.gz JQCDWYAKPZGKJA-OUCADQQQSA-N 0 0 292.339 0.390 40 0 CCABRN CC1(O)CC(C(=O)N[C@H](CO)Cc2ccccc2)C1 ZINC000331814667 204192388 /nfs/dbraw/zinc/19/23/88/204192388.db2.gz AJJVCKFIDHPUJP-OWYJLGKBSA-N 0 0 263.337 0.867 40 0 CCABRN O=C(N1CC[C@H](Oc2ccccn2)C1)[C@]1(O)CCOC1 ZINC000334129944 206036022 /nfs/dbraw/zinc/03/60/22/206036022.db2.gz SRULXPDCHLAWFX-FZMZJTMJSA-N 0 0 278.308 0.213 40 0 CCABRN CSc1nc(=O)n([C@H](C)C(C)(C)C)c(=O)n1N ZINC000255190094 189996431 /nfs/dbraw/zinc/99/64/31/189996431.db2.gz UYZZTKSODLHKEP-ZCFIWIBFSA-N 0 0 258.347 0.448 40 0 CCABRN CC(=O)N1CCO[C@](C)(C(=O)NCCc2ccncc2)C1 ZINC000257211311 190012512 /nfs/dbraw/zinc/01/25/12/190012512.db2.gz BYKWRSLDIMUZTH-HNNXBMFYSA-N 0 0 291.351 0.378 40 0 CCABRN Cc1cnc(C(=O)N2CCOC[C@H]2c2cc[nH]n2)cn1 ZINC000257209171 190012540 /nfs/dbraw/zinc/01/25/40/190012540.db2.gz BPGZNLKRIKSWME-LBPRGKRZSA-N 0 0 273.296 0.722 40 0 CCABRN CC(C)C(=O)N1CCC[C@@]1(C(N)=O)c1cnccn1 ZINC000257224529 190015321 /nfs/dbraw/zinc/01/53/21/190015321.db2.gz FCECITXTTCBZEK-ZDUSSCGKSA-N 0 0 262.313 0.436 40 0 CCABRN O=C(CCCc1cn[nH]c1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257254819 190020949 /nfs/dbraw/zinc/02/09/49/190020949.db2.gz KEUVZEHWNWTYJS-JSGCOSHPSA-N 0 0 279.340 0.485 40 0 CCABRN Cc1nc(NC(=O)[C@]2(C)CN(C=O)CCO2)sc1C ZINC000257242635 190018365 /nfs/dbraw/zinc/01/83/65/190018365.db2.gz IDKDEGMHALBGIB-LBPRGKRZSA-N 0 0 283.353 0.946 40 0 CCABRN CC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)CC1 ZINC000257253811 190021031 /nfs/dbraw/zinc/02/10/31/190021031.db2.gz KAJMMRWESCBPDB-NSHDSACASA-N 0 0 276.340 0.767 40 0 CCABRN Cc1ccnc([C@H]2CCN(C(=O)Cn3cccn3)C2)n1 ZINC000257253203 190021114 /nfs/dbraw/zinc/02/11/14/190021114.db2.gz JXXUXQYTZKPPLV-LBPRGKRZSA-N 0 0 271.324 0.998 40 0 CCABRN CNc1nccnc1[C@H]1CN(Cc2nccn2C)CCO1 ZINC000257259459 190021839 /nfs/dbraw/zinc/02/18/39/190021839.db2.gz KYMNXGHXGPDLDK-LLVKDONJSA-N 0 0 288.355 0.825 40 0 CCABRN Nc1nccnc1C[C@@H]1CCCN(C(=O)c2cc[nH]n2)C1 ZINC000257261847 190022152 /nfs/dbraw/zinc/02/21/52/190022152.db2.gz LIZUUEIVIGGFEI-JTQLQIEISA-N 0 0 286.339 0.877 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCc2cccnc2)[C@H]1O ZINC000257278358 190025897 /nfs/dbraw/zinc/02/58/97/190025897.db2.gz OBYAZLXFSVQTLE-YRGRVCCFSA-N 0 0 264.325 0.669 40 0 CCABRN Nc1cccc([C@@H]2CN(C(=O)c3ccncn3)CCO2)n1 ZINC000257283986 190026087 /nfs/dbraw/zinc/02/60/87/190026087.db2.gz PATXTLZWHQXHGD-LBPRGKRZSA-N 0 0 285.307 0.668 40 0 CCABRN O=C(CCn1ccnc1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257274369 190024848 /nfs/dbraw/zinc/02/48/48/190024848.db2.gz NKSXKJWRBZAPBF-JSGCOSHPSA-N 0 0 279.340 0.416 40 0 CCABRN COCC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)C1 ZINC000257312846 190031742 /nfs/dbraw/zinc/03/17/42/190031742.db2.gz UPUQIWBRFBNTPO-JTQLQIEISA-N 0 0 292.339 0.003 40 0 CCABRN CCc1nccn1CC(=O)N1C[C@H](OC)[C@]2(CCCO2)C1 ZINC000257297243 190029351 /nfs/dbraw/zinc/02/93/51/190029351.db2.gz RGMKZAKDUYZQEB-WFASDCNBSA-N 0 0 293.367 0.852 40 0 CCABRN CN1C(=O)CO[C@@H]2CCN(Cc3ncccc3F)C[C@@H]21 ZINC000257297122 190029597 /nfs/dbraw/zinc/02/95/97/190029597.db2.gz RFYRCLQFWKYUAS-QWHCGFSZSA-N 0 0 279.315 0.652 40 0 CCABRN CN(C)C(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1C ZINC000257300520 190030007 /nfs/dbraw/zinc/03/00/07/190030007.db2.gz RUPCWOYCARZUCI-CYBMUJFWSA-N 0 0 293.342 0.670 40 0 CCABRN O=C(CN1CCOC[C@@H]1c1cc[nH]n1)N1CCCCC1 ZINC000257303297 190030168 /nfs/dbraw/zinc/03/01/68/190030168.db2.gz SGQMSLLILDFCPU-CYBMUJFWSA-N 0 0 278.356 0.796 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)CCN2CCCC2=O)[C@H]1O ZINC000257306793 190031385 /nfs/dbraw/zinc/03/13/85/190031385.db2.gz SVXOMMOAPLWALR-LALPHHSUSA-N 0 0 298.383 0.434 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2c[nH]c(=O)c(Cl)c2)CCO1 ZINC000257314896 190032384 /nfs/dbraw/zinc/03/23/84/190032384.db2.gz UZATXWWSUCCBOQ-LBPRGKRZSA-N 0 0 299.714 0.157 40 0 CCABRN CN(c1ccncn1)C1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000257317473 190032901 /nfs/dbraw/zinc/03/29/01/190032901.db2.gz VJWJMVSKYZQSDY-UHFFFAOYSA-N 0 0 296.396 0.727 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(Cc2c[nH]cn2)C1 ZINC000257316351 190032918 /nfs/dbraw/zinc/03/29/18/190032918.db2.gz VFENRTOQLIPQNS-VIFPVBQESA-N 0 0 295.368 0.526 40 0 CCABRN Cc1nc([C@@H]2CN(Cc3cc[nH]n3)CCO2)cc(=O)[nH]1 ZINC000257321375 190033304 /nfs/dbraw/zinc/03/33/04/190033304.db2.gz WBKFGBHVJYCFHZ-LBPRGKRZSA-N 0 0 275.312 0.787 40 0 CCABRN O=C(Cn1cccnc1=O)N1CCCC[C@H]1c1cc[nH]n1 ZINC000257322202 190033543 /nfs/dbraw/zinc/03/35/43/190033543.db2.gz WEZXMONUYWXXOC-LBPRGKRZSA-N 0 0 287.323 0.720 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2cncs2)CCN(C(C)=O)C1 ZINC000257319423 190033834 /nfs/dbraw/zinc/03/38/34/190033834.db2.gz VSLOZRUYALHIQR-LLVKDONJSA-N 0 0 296.396 0.169 40 0 CCABRN Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)N(C)C)C2)n1 ZINC000257332166 190035893 /nfs/dbraw/zinc/03/58/93/190035893.db2.gz XWBFZCLOAALYRR-SECBINFHSA-N 0 0 258.347 0.314 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cccc3c2OCCO3)[C@H]1O ZINC000257338893 190037410 /nfs/dbraw/zinc/03/74/10/190037410.db2.gz YZIFUISIELLNQX-NQBHXWOUSA-N 0 0 293.319 0.726 40 0 CCABRN O=C1CO[C@H]2CN(c3ncccn3)C[C@H]2N1CC1CC1 ZINC000067897364 296341043 /nfs/dbraw/zinc/34/10/43/296341043.db2.gz KDFJUHFHLGMMER-NEPJUHHUSA-N 0 0 274.324 0.303 40 0 biogenic,in-vitro CCABRN COC[C@@H]1CCOC12CN(C(=O)C1CCOCC1)C2 ZINC000247843031 285283907 /nfs/dbraw/zinc/28/39/07/285283907.db2.gz LLYLIMZSAQSJPC-LBPRGKRZSA-N 0 0 269.341 0.677 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000252514962 256689793 /nfs/dbraw/zinc/68/97/93/256689793.db2.gz FNZBPKREVZGARW-FOGDFJRCSA-N 0 0 269.322 0.227 40 0 CCABRN COC[C@@H]1C(=O)NCC12CCN(C(=O)c1ccoc1)CC2 ZINC000096208328 256823617 /nfs/dbraw/zinc/82/36/17/256823617.db2.gz JTRUFOKZCIEJCW-GFCCVEGCSA-N 0 0 292.335 0.894 40 0 CCABRN O=C(N1CCCO1)[C@]12COC[C@H]1CN(c1ncccn1)C2 ZINC000096209060 256824244 /nfs/dbraw/zinc/82/42/44/256824244.db2.gz HQOQSAQZBMPQFV-BXUZGUMPSA-N 0 0 290.323 0.093 40 0 CCABRN CN1CC[C@]2(CCCN(C(=O)c3cnccn3)C2)C1=O ZINC000096223828 256828621 /nfs/dbraw/zinc/82/86/21/256828621.db2.gz ITSIGBMHTIXHAE-AWEZNQCLSA-N 0 0 274.324 0.561 40 0 CCABRN O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1Cc1ccncc1 ZINC000096245145 256831762 /nfs/dbraw/zinc/83/17/62/256831762.db2.gz FIFKYQGFRQPQFW-KGLIPLIRSA-N 0 0 295.346 0.966 40 0 CCABRN O=C1c2ccccc2[C@]2(O)OC(=O)[C@H]3CCCCN3N12 ZINC000005015071 388761011 /nfs/dbraw/zinc/76/10/11/388761011.db2.gz SFECTOIPTKMXGH-RISCZKNCSA-N 0 0 274.276 0.571 40 0 CCABRN Nc1cc(S(N)(=O)=O)ccc1N1CCCCC1 ZINC000005011350 388761614 /nfs/dbraw/zinc/76/16/14/388761614.db2.gz AHOUYHFPHPMJBO-UHFFFAOYSA-N 0 0 255.343 0.907 40 0 CCABRN COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000010372535 388768190 /nfs/dbraw/zinc/76/81/90/388768190.db2.gz LHIVSLNTQURQMU-LLVKDONJSA-N 0 0 292.335 0.898 40 0 CCABRN C[C@]1(O)[C@H](CO)O[C@@H](Oc2ccccc2)[C@@](C)(O)[C@@]1(C)O ZINC000043509477 388869917 /nfs/dbraw/zinc/86/99/17/388869917.db2.gz XHRFLHCENKCREB-ZQNQSHIBSA-N 0 0 298.335 0.036 40 0 CCABRN CCCc1nnc([C@H]2CCN(C(=O)COC)C2)o1 ZINC000049170870 388917130 /nfs/dbraw/zinc/91/71/30/388917130.db2.gz XVJAKEMPZSMWCJ-VIFPVBQESA-N 0 0 253.302 0.984 40 0 biogenic,in-vitro CCABRN Cc1noc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 ZINC000049239868 388918035 /nfs/dbraw/zinc/91/80/35/388918035.db2.gz KWZSTDUDTRKYBT-SECBINFHSA-N 0 0 274.346 0.364 40 0 CCABRN CN(C)S(=O)(=O)c1cncc(Br)c1NN ZINC000072210841 388960360 /nfs/dbraw/zinc/96/03/60/388960360.db2.gz AJAYAOPQMDPHQY-UHFFFAOYSA-N 0 0 295.162 0.380 40 0 CCABRN COC(=O)c1cnc(N2CCN(C=O)CC2)c(C)c1 ZINC000072222629 388960860 /nfs/dbraw/zinc/96/08/60/388960860.db2.gz DKFSDOMFPVCRBM-UHFFFAOYSA-N 0 0 263.297 0.455 40 0 CCABRN CN(C)c1nccnc1C1CCN(S(C)(=O)=O)CC1 ZINC000072381008 388961316 /nfs/dbraw/zinc/96/13/16/388961316.db2.gz SBIIMJMQLFMACG-UHFFFAOYSA-N 0 0 284.385 0.682 40 0 CCABRN NNc1ccncc1S(=O)(=O)N1CCCCC1 ZINC000070588293 388955801 /nfs/dbraw/zinc/95/58/01/388955801.db2.gz UAMCZXHIDOXRQY-UHFFFAOYSA-N 0 0 256.331 0.542 40 0 CCABRN NNc1ccncc1S(=O)(=O)N1CCCCCC1 ZINC000070588281 388956010 /nfs/dbraw/zinc/95/60/10/388956010.db2.gz KRTBDVXGMPXUMK-UHFFFAOYSA-N 0 0 270.358 0.932 40 0 CCABRN CN(C)C(=O)N1CC[C@@]2(CCN(c3cnn(C)c3)C2=O)C1 ZINC000096159591 389046324 /nfs/dbraw/zinc/04/63/24/389046324.db2.gz AVAFQQUVUAUQED-CQSZACIVSA-N 0 0 291.355 0.531 40 0 CCABRN CN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1 ZINC000096187688 389047972 /nfs/dbraw/zinc/04/79/72/389047972.db2.gz IFQPTZIQIWJQTD-UHFFFAOYSA-N 0 0 277.372 0.031 40 0 CCABRN O=C(c1ccnnc1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096184815 389048457 /nfs/dbraw/zinc/04/84/57/389048457.db2.gz YJFAQVOEIVMCSK-OLZOCXBDSA-N 0 0 296.334 0.760 40 0 CCABRN CCOCC(=O)N[C@H]1CCc2[nH]c(=O)ccc2C1 ZINC000096189609 389048792 /nfs/dbraw/zinc/04/87/92/389048792.db2.gz AAGPKLNTFPKDNV-JTQLQIEISA-N 0 0 250.298 0.385 40 0 CCABRN C[C@@H]1N(C)C(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 ZINC000096201519 389051455 /nfs/dbraw/zinc/05/14/55/389051455.db2.gz INRKHVRKLFUGJH-NSHDSACASA-N 0 0 291.351 0.867 40 0 CCABRN COCC(=O)N1CCOC[C@H]1c1nccc(NC(C)C)n1 ZINC000096217507 389052853 /nfs/dbraw/zinc/05/28/53/389052853.db2.gz RMKMWENUUDIYNZ-NSHDSACASA-N 0 0 294.355 0.843 40 0 CCABRN O=C1[C@H]2CN(c3ncc(F)cn3)C[C@H]2CN1CC1CC1 ZINC000096245036 389055962 /nfs/dbraw/zinc/05/59/62/389055962.db2.gz XOMPLBWFWLDKRO-PWSUYJOCSA-N 0 0 276.315 0.920 40 0 CCABRN COCCN1CCCn2cnc(CNC(=O)N(C)C)c2C1 ZINC000096259451 389057608 /nfs/dbraw/zinc/05/76/08/389057608.db2.gz IKZSDDXGMNBZPP-UHFFFAOYSA-N 0 0 295.387 0.506 40 0 CCABRN CC(C)NC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1 ZINC000096263768 389057890 /nfs/dbraw/zinc/05/78/90/389057890.db2.gz FLQBFHUCIMDGDJ-GHMZBOCLSA-N 0 0 289.401 0.460 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(F)c1 ZINC000096522003 389064081 /nfs/dbraw/zinc/06/40/81/389064081.db2.gz NRMQEDGOPZKMQH-QWRGUYRKSA-N 0 0 262.302 0.655 40 0 CCABRN CS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(Cl)cc1 ZINC000096525048 389064850 /nfs/dbraw/zinc/06/48/50/389064850.db2.gz OYQQYSNPMDGZQA-VHSXEESVSA-N 0 0 263.746 0.745 40 0 CCABRN CCS(=O)(=O)C[C@@]1(C(C)(C)C)OC[C@H](CO)O1 ZINC000096531896 389065453 /nfs/dbraw/zinc/06/54/53/389065453.db2.gz IXSFMRWOUUKAOH-GXSJLCMTSA-N 0 0 266.359 0.571 40 0 CCABRN COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccoc1)C2 ZINC000247885392 389243141 /nfs/dbraw/zinc/24/31/41/389243141.db2.gz RJMJJYZGWRDJKZ-NSHDSACASA-N 0 0 299.348 0.555 40 0 CCABRN CNC(=O)CN1CCN(C)[C@H](c2ccc(OC)cc2)C1 ZINC000257322764 389269194 /nfs/dbraw/zinc/26/91/94/389269194.db2.gz WHIDZQYXYQTHMU-AWEZNQCLSA-N 0 0 277.368 0.730 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2n[nH]c3c2CCCC3)[C@H]1O ZINC000257292502 389269445 /nfs/dbraw/zinc/26/94/45/389269445.db2.gz QLVFKGDDLSRQAT-NQBHXWOUSA-N 0 0 279.340 0.557 40 0 CCABRN CCNS(=O)(=O)c1cc(C(N)=O)ccc1OCC ZINC000408697660 389374817 /nfs/dbraw/zinc/37/48/17/389374817.db2.gz KPKZBCNPPXQUPW-UHFFFAOYSA-N 0 0 272.326 0.482 40 0 CCABRN CNC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O ZINC000408610928 389375277 /nfs/dbraw/zinc/37/52/77/389375277.db2.gz PCQIILSZTPHRRD-UHFFFAOYSA-N 0 0 274.317 0.333 40 0 CCABRN COc1ccc2c(c1)n(C)c1c2[nH]c(=O)n(N)c1=O ZINC000408712496 389375783 /nfs/dbraw/zinc/37/57/83/389375783.db2.gz VTLJTQBINNTVBC-UHFFFAOYSA-N 0 0 260.253 0.316 40 0 CCABRN CCc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1 ZINC000000558151 169668089 /nfs/dbraw/zinc/66/80/89/169668089.db2.gz VMLWTYDMWMADBL-UHFFFAOYSA-N 0 0 290.352 0.899 40 0 CCABRN COc1ccc(OC)c(-n2c(N)cc(=O)[nH]c2=O)c1 ZINC000001452734 169706864 /nfs/dbraw/zinc/70/68/64/169706864.db2.gz IASMKTRRVOOWBS-UHFFFAOYSA-N 0 0 263.253 0.125 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C1(CO)CO ZINC000218352514 130768223 /nfs/dbraw/zinc/76/82/23/130768223.db2.gz YRFBEMPLNZGVMM-MNOVXSKESA-N 0 0 290.768 0.821 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(CO)CO ZINC000218426190 130768881 /nfs/dbraw/zinc/76/88/81/130768881.db2.gz SSMZIZACGJUPQF-RYUDHWBXSA-N 0 0 288.340 0.697 40 0 CCABRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218600768 130770142 /nfs/dbraw/zinc/77/01/42/130770142.db2.gz FZYGAOKWAWJVEE-MBNYWOFBSA-N 0 0 297.376 0.932 40 0 CCABRN Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000000895884 292026357 /nfs/dbraw/zinc/02/63/57/292026357.db2.gz HLRUKOJSWOKCPP-REWJHTLYSA-N 0 0 278.308 0.265 40 0 CCABRN CC(C)NC(=O)CN1c2cccnc2N(C)N(C)C1=O ZINC000072389542 134987682 /nfs/dbraw/zinc/98/76/82/134987682.db2.gz JNTFHYNPFDCIET-UHFFFAOYSA-N 0 0 277.328 0.829 40 0 CCABRN CC(C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 ZINC000005977090 397371965 /nfs/dbraw/zinc/37/19/65/397371965.db2.gz RPZRMYNDFCYSMD-SNVBAGLBSA-N 0 0 270.354 0.878 40 0 CCABRN CCOC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@H]2OCCCN2C(=O)[C@H]13 ZINC000004044948 285891909 /nfs/dbraw/zinc/89/19/09/285891909.db2.gz DNPZPPHKBCNQCS-BZROYUPASA-N 0 0 279.292 0.078 40 0 CCABRN COCC(=O)N1CC[C@H]2OCCC[C@@]2(COC)C1 ZINC000096056777 292178384 /nfs/dbraw/zinc/17/83/84/292178384.db2.gz DLXZKKHQMJTDJO-YPMHNXCESA-N 0 0 257.330 0.677 40 0 CCABRN CO[C@H]1CN(C(=O)c2ncc[nH]2)C[C@@]12CCCO2 ZINC000257273260 286072968 /nfs/dbraw/zinc/07/29/68/286072968.db2.gz NFWNJQSIARMICJ-CABZTGNLSA-N 0 0 251.286 0.430 40 0 CCABRN COCCC(=O)N1CC[C@@]2(CCCO2)[C@@H](OC)C1 ZINC000257258386 292274044 /nfs/dbraw/zinc/27/40/44/292274044.db2.gz KTQMHZIOGLHPEM-AAEUAGOBSA-N 0 0 257.330 0.819 40 0 CCABRN CC(=O)Nc1nc(NC(C)=O)c(N=O)c(NC(C)=O)n1 ZINC000004582977 169986762 /nfs/dbraw/zinc/98/67/62/169986762.db2.gz RQMUGTHVETWKBA-UHFFFAOYSA-N 0 0 280.244 0.750 40 0 CCABRN CCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004762535 170013504 /nfs/dbraw/zinc/01/35/04/170013504.db2.gz OCWFPYVSNSNSFH-VXGBXAGGSA-N 0 0 264.325 0.926 40 0 CCABRN CSc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004824374 170024659 /nfs/dbraw/zinc/02/46/59/170024659.db2.gz NTVCUHNVJVZSRA-QCNOEVLYSA-N 0 0 296.348 0.370 40 0 CCABRN OC[C@@H]1O[C@H](n2cnc3c2ncnc3Cl)C[C@@H]1O ZINC000004916271 170040329 /nfs/dbraw/zinc/04/03/29/170040329.db2.gz PGEULCIODBNODW-ACZMJKKPSA-N 0 0 270.676 0.120 40 0 CCABRN CCCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1 ZINC000005045432 170060119 /nfs/dbraw/zinc/06/01/19/170060119.db2.gz FNLWZDUYWROVNJ-UHFFFAOYSA-N 0 0 297.380 0.673 40 0 CCABRN OCCOCCN(CCOCCO)c1ccccc1 ZINC000005338353 170087552 /nfs/dbraw/zinc/08/75/52/170087552.db2.gz AKXSHUARPAPLHB-UHFFFAOYSA-N 0 0 269.341 0.511 40 0 CCABRN C[C@@H]1CC(=O)NN1[C@H](O)c1ccc2c(c1)OCO2 ZINC000005340432 170087626 /nfs/dbraw/zinc/08/76/26/170087626.db2.gz OYHWMNDJFHVIKP-JMCQJSRRSA-N 0 0 250.254 0.532 40 0 CCABRN CCc1nnc(SCC(=O)NCc2ccccc2)n1N ZINC000005548749 170112109 /nfs/dbraw/zinc/11/21/09/170112109.db2.gz YELRSUAPFIVTTM-UHFFFAOYSA-N 0 0 291.380 0.963 40 0 CCABRN COC(=O)[C@@H](c1ccccc1)S(=O)(=O)N1CCOCC1 ZINC000005605838 170119335 /nfs/dbraw/zinc/11/93/35/170119335.db2.gz WFJGXYOOLWVCMR-GFCCVEGCSA-N 0 0 299.348 0.563 40 0 CCABRN O=C(Nc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000005895594 170151359 /nfs/dbraw/zinc/15/13/59/170151359.db2.gz SMYSBARSMGYVJE-SECBINFHSA-N 0 0 270.310 0.701 40 0 CCABRN O=CN1CCN(C(=S)NC2CCCCC2)CC1 ZINC000006261876 170186141 /nfs/dbraw/zinc/18/61/41/170186141.db2.gz QOLGUKRHHPFKFJ-UHFFFAOYSA-N 0 0 255.387 0.968 40 0 CCABRN Cc1nc2ccccc2nc1SC(C(N)=O)C(N)=O ZINC000006280114 170188530 /nfs/dbraw/zinc/18/85/30/170188530.db2.gz VGKUNQMWTZCOQJ-UHFFFAOYSA-N 0 0 276.321 0.370 40 0 CCABRN CC(=O)CCSc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000006317839 170191032 /nfs/dbraw/zinc/19/10/32/170191032.db2.gz LEURSDXCUIQRDY-UHFFFAOYSA-N 0 0 282.325 0.032 40 0 CCABRN COc1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1Cl ZINC000008209210 170324616 /nfs/dbraw/zinc/32/46/16/170324616.db2.gz ZMQHZFDFXMSGRE-SNVBAGLBSA-N 0 0 297.742 0.765 40 0 CCABRN Nc1nc(=O)c(NC=O)c(NC2CCCCC2)[nH]1 ZINC000008615470 170342904 /nfs/dbraw/zinc/34/29/04/170342904.db2.gz VLQWTKWPSLJXRT-UHFFFAOYSA-N 0 0 251.290 0.665 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccc(C)c(F)c1 ZINC000009982462 170392892 /nfs/dbraw/zinc/39/28/92/170392892.db2.gz KDDQSANOQUEYDT-SECBINFHSA-N 0 0 268.288 0.960 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)OC[C@H]1CCCO1 ZINC000012156302 170471841 /nfs/dbraw/zinc/47/18/41/170471841.db2.gz FQZUSMYBVLDIFS-LLVKDONJSA-N 0 0 277.280 0.218 40 0 CCABRN Cc1cc(NC(=S)NC2=CCS(=O)(=O)C2)no1 ZINC000575425856 411831365 /nfs/dbraw/zinc/83/13/65/411831365.db2.gz YKTXLLQTUQFEBB-UHFFFAOYSA-N 0 0 273.339 0.582 40 0 CCABRN Cc1cc2c(cnc3ncnn32)c(=O)n1NC(=O)C(C)C ZINC000038784030 174155492 /nfs/dbraw/zinc/15/54/92/174155492.db2.gz FXWMHLKYZLRXML-UHFFFAOYSA-N 0 0 286.295 0.474 40 0 CCABRN O=C(NCC(F)(F)F)C1CN(S(=O)(=O)C2CC2)C1 ZINC000070839130 176008562 /nfs/dbraw/zinc/00/85/62/176008562.db2.gz MAOOUMLWXJGWRE-UHFFFAOYSA-N 0 0 286.275 0.089 40 0 CCABRN CCOC(=O)c1cc(CS(N)(=O)=O)ccc1OC ZINC000072232682 176344030 /nfs/dbraw/zinc/34/40/30/176344030.db2.gz PLXGDRZXVCBTMQ-UHFFFAOYSA-N 0 0 273.310 0.660 40 0 CCABRN CN1C(=O)NC2(CCN(C(=O)c3cccnc3)CC2)C1=O ZINC000072351037 176373962 /nfs/dbraw/zinc/37/39/62/176373962.db2.gz RLGBPUUGGKKPFZ-UHFFFAOYSA-N 0 0 288.307 0.238 40 0 CCABRN Cn1cc(CN2CC(C(=O)N3CCCCC3)C2)cn1 ZINC000072352786 176374135 /nfs/dbraw/zinc/37/41/35/176374135.db2.gz BYBAFSDCFJTXGP-UHFFFAOYSA-N 0 0 262.357 0.864 40 0 CCABRN CN(C)C(=O)c1cccc(C2CCN(CC(N)=O)CC2)n1 ZINC000072355804 176374607 /nfs/dbraw/zinc/37/46/07/176374607.db2.gz AJUKEJQLVANUMA-UHFFFAOYSA-N 0 0 290.367 0.448 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)CCc2ccccc2F)CCO1 ZINC000072378245 176385729 /nfs/dbraw/zinc/38/57/29/176385729.db2.gz TUSXVWWBSPXEQK-OAHLLOKOSA-N 0 0 294.326 0.861 40 0 CCABRN CN1CCO[C@](C)(C(=O)NCCCn2cccn2)C1 ZINC000072378290 176386277 /nfs/dbraw/zinc/38/62/77/176386277.db2.gz QXGCAOHCDKLFEY-ZDUSSCGKSA-N 0 0 266.345 0.110 40 0 CCABRN CN1CCO[C@@](C)(C(=O)NCCCn2ccnc2)C1 ZINC000072379336 176386497 /nfs/dbraw/zinc/38/64/97/176386497.db2.gz IUCSVAICIHJGBE-CYBMUJFWSA-N 0 0 266.345 0.110 40 0 CCABRN Cc1nc([C@H]2CCN(C(=O)CO)C2)cc(N(C)C)n1 ZINC000072385962 176390975 /nfs/dbraw/zinc/39/09/75/176390975.db2.gz YIPHMACKYNBNQF-JTQLQIEISA-N 0 0 264.329 0.159 40 0 CCABRN Cc1nccc(C2CN(S(=O)(=O)c3cnn(C)c3)C2)n1 ZINC000072386261 176391540 /nfs/dbraw/zinc/39/15/40/176391540.db2.gz BOJCFAXHLJGKMH-UHFFFAOYSA-N 0 0 293.352 0.307 40 0 CCABRN CCOC(=O)C1=C(NN)Nc2ccccc2NC1=N ZINC000006711569 276274333 /nfs/dbraw/zinc/27/43/33/276274333.db2.gz KRVOJLAUXGZIEJ-UHFFFAOYSA-N 0 0 261.285 0.339 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@]2(C1)CNC(=O)CO2 ZINC000095698557 277194027 /nfs/dbraw/zinc/19/40/27/277194027.db2.gz SDOBECQYKUJAJO-GFCCVEGCSA-N 0 0 256.302 0.512 40 0 CCABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)O[C@@H](C)[C@@H]1OC(C)=O ZINC000005431231 278221154 /nfs/dbraw/zinc/22/11/54/278221154.db2.gz QKPIXQGRPBEVLX-AQBISSITSA-N 0 0 274.269 0.548 40 0 CCABRN CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3C2=O)O1 ZINC000004543667 281416932 /nfs/dbraw/zinc/41/69/32/281416932.db2.gz QSRFRZJIRAOQSJ-NEPJDUFXSA-N 0 0 258.270 0.583 40 0 CCABRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218539845 288560040 /nfs/dbraw/zinc/56/00/40/288560040.db2.gz JCGXZSDWZYIQHX-DYEKYZERSA-N 0 0 297.376 0.789 40 0 CCABRN NC(N)=NNS(=O)(=O)c1ccc(Br)cc1 ZINC000013808139 295006355 /nfs/dbraw/zinc/00/63/55/295006355.db2.gz WKUGKVBMEINHAF-UHFFFAOYSA-N 0 0 293.146 0.125 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)C2(c3ccccc3)CC2)CCO1 ZINC000072379590 300789513 /nfs/dbraw/zinc/78/95/13/300789513.db2.gz AXIIRCJPVJYCKE-OAHLLOKOSA-N 0 0 288.347 0.821 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCN1CCOCC1 ZINC000017007568 304719986 /nfs/dbraw/zinc/71/99/86/304719986.db2.gz CDHBARZVCPOXLR-RNJOBUHISA-N 0 0 276.336 0.126 40 0 CCABRN Cn1cnnc1[C@H]1CCCN1S(=O)(=O)c1cn[nH]c1 ZINC000072364568 303039824 /nfs/dbraw/zinc/03/98/24/303039824.db2.gz VMMJUKJBGDJSRO-SECBINFHSA-N 0 0 282.329 0.064 40 0 CCABRN CC(C)(C)OC(=O)[C@H](C(=O)[O-])[C@H]([NH3+])Cc1ccncc1 ZINC000071610472 327104985 /nfs/dbraw/zinc/10/49/85/327104985.db2.gz YHLCLOHHEMWMIK-MNOVXSKESA-N 0 0 280.324 0.994 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2ccccc2F)C(=O)C(=O)N1 ZINC000225794468 333182626 /nfs/dbraw/zinc/18/26/26/333182626.db2.gz UUXPQDRTIJRNGA-VIFPVBQESA-N 0 0 280.255 0.220 40 0 CCABRN CC(C)(C)OC(=O)N[C@@H]1CCCN(c2n[nH]c(N)n2)C1 ZINC000575415073 545102327 /nfs/dbraw/zinc/10/23/27/545102327.db2.gz PAFZXAKMWMXZJN-MRVPVSSYSA-N 0 0 282.348 0.880 40 0 CCABRN CCOC(=O)C=C(C)NCC(=O)OC/C=C/C(=O)OCC ZINC000408734461 528543809 /nfs/dbraw/zinc/54/38/09/528543809.db2.gz SKHGEUGIPDGIHN-FKTQTOOFSA-N 0 0 299.323 0.705 40 0 CCABRN O[C@@H]1COc2c(I)cnn2C1 ZINC000256053126 570324082 /nfs/dbraw/zinc/32/40/82/570324082.db2.gz QDCPJYXDYVRWNW-BYPYZUCNSA-N 0 0 266.038 0.241 40 0 CCABRN CCn1cc(I)c(CO)n1 ZINC000685936380 567103087 /nfs/dbraw/zinc/10/30/87/567103087.db2.gz UPTDLTLEZOHBOD-UHFFFAOYSA-N 0 0 252.055 1.000 40 0 CCABRN Nc1cnn(CCF)c1C(=O)NCc1ccco1 ZINC000685936235 567103106 /nfs/dbraw/zinc/10/31/06/567103106.db2.gz MDFOPZLYNIMXKT-UHFFFAOYSA-N 0 0 252.249 0.958 40 0 CCABRN CCOC(=O)N(CCO)[C@@]1(C)CCS(=O)(=O)C1 ZINC000217369439 567168098 /nfs/dbraw/zinc/16/80/98/567168098.db2.gz FWPZKQJFDQAFMI-JTQLQIEISA-N 0 0 265.331 0.014 40 0 CCABRN CCOC(=O)N(CCCCCO)[C@H]1CCS(=O)(=O)C1 ZINC000217356461 567927222 /nfs/dbraw/zinc/92/72/22/567927222.db2.gz AHKYBSDHFSXWRF-NSHDSACASA-N 0 0 293.385 0.795 40 0 CCABRN COCC(=O)N1CC2(C1)CCN(C(=O)c1cscn1)C2 ZINC000096046451 185072016 /nfs/dbraw/zinc/07/20/16/185072016.db2.gz JVGGBJZILHOPSF-UHFFFAOYSA-N 0 0 295.364 0.464 40 0 CCABRN COCC(=O)N1C[C@H]2CN(C(=O)c3cscn3)C[C@@H]2C1 ZINC000096053959 185076803 /nfs/dbraw/zinc/07/68/03/185076803.db2.gz SABTYSWVNMJHMB-UWVGGRQHSA-N 0 0 295.364 0.320 40 0 CCABRN COCC(=O)N1CCc2c(nnn2CC2CC2)[C@H]1COC ZINC000096060574 185081397 /nfs/dbraw/zinc/08/13/97/185081397.db2.gz QALTWDSNHXMPOB-GFCCVEGCSA-N 0 0 294.355 0.407 40 0 CCABRN COc1cc(N2C[C@@H]3[C@H](C2)OCCN3CC2CC2)ncn1 ZINC000096081690 185091687 /nfs/dbraw/zinc/09/16/87/185091687.db2.gz OVVDLPQYDXHTOY-OLZOCXBDSA-N 0 0 290.367 0.785 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@]2(CO1)CCCN(c1ncccn1)C2 ZINC000096224834 349617904 /nfs/dbraw/zinc/61/79/04/349617904.db2.gz GDSCWOCXRYVQCD-SWLSCSKDSA-N 0 0 290.367 0.940 40 0 CCABRN CCS(=O)(=O)N1CC[C@@H]2OCCC[C@@]2(COC)C1 ZINC000107711242 349739685 /nfs/dbraw/zinc/73/96/85/349739685.db2.gz OSDHUMNHYPTHNT-RYUDHWBXSA-N 0 0 277.386 0.854 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 ZINC000108531054 349748228 /nfs/dbraw/zinc/74/82/28/349748228.db2.gz QIABZXMMJCGBDT-MWLCHTKSSA-N 0 0 260.359 0.184 40 0 CCABRN CS(=O)(=O)N(CCCC(N)=O)c1ccc(F)c(F)c1 ZINC000113966294 349819936 /nfs/dbraw/zinc/81/99/36/349819936.db2.gz KLCANLMPQPRICD-UHFFFAOYSA-N 0 0 292.307 0.996 40 0 CCABRN CNC(=O)N1C[C@H]2C[C@H](C(=O)NCC(C)C)[C@@H](C1)O2 ZINC000306124419 201840547 /nfs/dbraw/zinc/84/05/47/201840547.db2.gz BPKAOIFNLFMHJF-OUAUKWLOSA-N 0 0 269.345 0.187 40 0 CCABRN CCCCn1c(SCC(N)=O)nc2c1ncnc2N ZINC000085390653 179048065 /nfs/dbraw/zinc/04/80/65/179048065.db2.gz OTHWJRYJPMARRS-UHFFFAOYSA-N 0 0 280.357 0.786 40 0 CCABRN Cc1ccc(NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])cc1C ZINC000002703195 347970341 /nfs/dbraw/zinc/97/03/41/347970341.db2.gz GAJLGWYEESIGHO-GFCCVEGCSA-N 0 0 280.324 0.667 40 0 CCABRN Cc1cccc(NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-])c1 ZINC000002697458 347970720 /nfs/dbraw/zinc/97/07/20/347970720.db2.gz ZQKQLLOWSGCRPO-LLVKDONJSA-N 0 0 266.297 0.359 40 0 CCABRN Cn1c2ncn(CC(=O)C(C)(C)C)c2c(=O)[nH]c1=O ZINC000000408211 347946464 /nfs/dbraw/zinc/94/64/64/347946464.db2.gz BJHPMKJHJSGSCK-UHFFFAOYSA-N 0 0 264.285 0.039 40 0 CCABRN CCCC(=O)Nc1ccccc1-c1nnn(CC(N)=O)n1 ZINC000000413966 347946886 /nfs/dbraw/zinc/94/68/86/347946886.db2.gz WZUUZYUTPGIKNO-UHFFFAOYSA-N 0 0 288.311 0.564 40 0 CCABRN Cc1cccc(NC(=O)C[C@@H]([NH2+]C[C@@H](C)O)C(=O)[O-])c1 ZINC000004279951 347992199 /nfs/dbraw/zinc/99/21/99/347992199.db2.gz OPGJMWUIEGIQJZ-ZYHUDNBSSA-N 0 0 280.324 0.747 40 0 CCABRN Cc1ccccc1-n1ncc2c1ncn(CC(N)=O)c2=O ZINC000004479007 347995217 /nfs/dbraw/zinc/99/52/17/347995217.db2.gz PJZXCKODKNLDKQ-UHFFFAOYSA-N 0 0 283.291 0.376 40 0 CCABRN COc1ccc(COc2nc(N)nc3n[nH]nc32)cc1 ZINC000004430873 347995479 /nfs/dbraw/zinc/99/54/79/347995479.db2.gz LAEXDLSOLHCWCX-UHFFFAOYSA-N 0 0 272.268 0.918 40 0 CCABRN CC1(C)O[C@@H]2[C@H]3OC(C)(C)OC[C@@H]3O[C@@]2(CO)O1 ZINC000004429964 347995513 /nfs/dbraw/zinc/99/55/13/347995513.db2.gz GQXSDDHYUVYJCQ-UOKLYIGXSA-N 0 0 260.286 0.377 40 0 in-vitro CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004497879 347995951 /nfs/dbraw/zinc/99/59/51/347995951.db2.gz UBBHHZLVFRVQGM-MRVPVSSYSA-N 0 0 280.280 0.241 40 0 CCABRN Cc1cc(N2CCN(C)CC2)nc(SCC(N)=O)n1 ZINC000005537593 348001272 /nfs/dbraw/zinc/00/12/72/348001272.db2.gz DLCPCTDJWBBGJU-UHFFFAOYSA-N 0 0 281.385 0.114 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccncc3)C(=O)[C@@H]12 ZINC000005986460 348003530 /nfs/dbraw/zinc/00/35/30/348003530.db2.gz HNBYRSMGTIFFTE-BIAAXOCRSA-N 0 0 256.261 0.915 40 0 CCABRN Cc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000012139624 348018899 /nfs/dbraw/zinc/01/88/99/348018899.db2.gz PFMMRNNHEYISFM-GHMZBOCLSA-N 0 0 282.390 0.855 40 0 CCABRN CCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000013215513 348025333 /nfs/dbraw/zinc/02/53/33/348025333.db2.gz BYAXXWJFKUQAQC-UHFFFAOYSA-N 0 0 282.369 0.863 40 0 CCABRN CCn1nccc1CN(C)C(=O)Cc1nonc1N ZINC000019524170 348064690 /nfs/dbraw/zinc/06/46/90/348064690.db2.gz GZEHUJGEYPDAGM-UHFFFAOYSA-N 0 0 264.289 0.069 40 0 CCABRN Cc1cc(C)n(CC(=O)N[C@@H](C)Cn2cncn2)n1 ZINC000019573404 348065968 /nfs/dbraw/zinc/06/59/68/348065968.db2.gz RGCGNFYRWYTHBE-JTQLQIEISA-N 0 0 262.317 0.296 40 0 CCABRN Cn1cc(CN2CCC[C@@]2(C)C(=O)N2CCOCC2)cn1 ZINC000019746760 348069351 /nfs/dbraw/zinc/06/93/51/348069351.db2.gz IGZHZGKAKRNBLG-HNNXBMFYSA-N 0 0 292.383 0.633 40 0 CCABRN Cc1nc(C)c(CC(=O)NCc2ccco2)c(=O)[nH]1 ZINC000019937390 348074031 /nfs/dbraw/zinc/07/40/31/348074031.db2.gz AQVUZSJJKWHOIC-UHFFFAOYSA-N 0 0 261.281 0.839 40 0 CCABRN Nc1cccc(-n2nnnc2CN2CCOCC2)c1 ZINC000020081962 348076665 /nfs/dbraw/zinc/07/66/65/348076665.db2.gz UCUZEADKEJRQDA-UHFFFAOYSA-N 0 0 260.301 0.077 40 0 CCABRN O=C1C[C@@H](N2C(=O)[C@@H]3[C@@H](C2=O)C2CCC3CC2)C(=O)N1 ZINC000017047617 348052796 /nfs/dbraw/zinc/05/27/96/348052796.db2.gz AJWWFPQJJVXIHY-MFNLYNJYSA-N 0 0 276.292 0.663 40 0 CCABRN CCC[C@H]([NH2+]CC[NH2+][C@@H](CCC)C(=O)[O-])C(=O)[O-] ZINC000019366195 348059634 /nfs/dbraw/zinc/05/96/34/348059634.db2.gz VPFGDOWWZITAAI-UWVGGRQHSA-N 0 0 260.334 0.672 40 0 CCABRN CCCCNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000026938067 348095388 /nfs/dbraw/zinc/09/53/88/348095388.db2.gz QGQGFKNCXFBHBG-LFSVMHDDSA-N 0 0 276.336 0.710 40 0 CCABRN CCOC(=O)[C@H]1COCC(=O)N1Cc1ccccc1 ZINC000032098773 348130297 /nfs/dbraw/zinc/13/02/97/348130297.db2.gz NFRFKIUDOXVXNV-GFCCVEGCSA-N 0 0 263.293 0.977 40 0 CCABRN CC(C)(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)C1 ZINC000039325935 348228911 /nfs/dbraw/zinc/22/89/11/348228911.db2.gz IQZPFZHOHGKLCT-VIFPVBQESA-N 0 0 278.374 0.935 40 0 CCABRN O=S1(=O)CC[C@@H](NC(=S)NCCc2ccccc2)C1 ZINC000054297237 348548890 /nfs/dbraw/zinc/54/88/90/348548890.db2.gz WCGFYXBFOPEDLC-GFCCVEGCSA-N 0 0 298.433 0.880 40 0 CCABRN CC[NH+](CC)CCNC(=O)c1nn(C)c(=S)[n-]c1=O ZINC000056693587 348594207 /nfs/dbraw/zinc/59/42/07/348594207.db2.gz OGWPZJFNLNFDOV-UHFFFAOYSA-N 0 0 285.373 0.322 40 0 CCABRN COC(=O)c1nn(-c2ccc(Cl)nn2)nc1C ZINC000089263636 349380347 /nfs/dbraw/zinc/38/03/47/349380347.db2.gz SQZPEAXFGCUEGN-UHFFFAOYSA-N 0 0 253.649 0.806 40 0 CCABRN CC(=O)Nc1ccccc1C(=O)NN1CCOCC1 ZINC000255190076 352541946 /nfs/dbraw/zinc/54/19/46/352541946.db2.gz UWEIARVDUSJRHY-UHFFFAOYSA-N 0 0 263.297 0.622 40 0 CCABRN CCSc1nc(=O)n(CC(C)(C)CC)c(=O)n1N ZINC000255190524 352542125 /nfs/dbraw/zinc/54/21/25/352542125.db2.gz XTQPDSGMGFLMKQ-UHFFFAOYSA-N 0 0 272.374 0.667 40 0 CCABRN CC(=O)NC[C@@]1(COc2cccc(C)n2)C[C@@H](O)[C@@H](O)C1 ZINC000107430201 186174470 /nfs/dbraw/zinc/17/44/70/186174470.db2.gz GIZSUGLIOIFUKT-AGGWBTHJSA-N 0 0 294.351 0.407 40 0 biogenic,in-vitro CCABRN Cn1ccc(C(=O)N2CCC3(CCC(=O)NC3)CC2)n1 ZINC000108535523 186221901 /nfs/dbraw/zinc/22/19/01/186221901.db2.gz RLGPBQXXQNANHF-UHFFFAOYSA-N 0 0 276.340 0.553 40 0 CCABRN O=C(c1ccncn1)N1CCC2(CCCNC2=O)CC1 ZINC000108533611 186222630 /nfs/dbraw/zinc/22/26/30/186222630.db2.gz QJRYXBGECMITAN-UHFFFAOYSA-N 0 0 274.324 0.609 40 0 CCABRN CN1CC2(CCC1=O)CCN(C(=O)[C@H]1CCOC1)CC2 ZINC000108531624 186222685 /nfs/dbraw/zinc/22/26/85/186222685.db2.gz GTSRZFSNKKDHPG-LBPRGKRZSA-N 0 0 280.368 0.884 40 0 CCABRN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC=O ZINC000217399846 351947411 /nfs/dbraw/zinc/94/74/11/351947411.db2.gz XCXKQTUYOLKSPR-SNVBAGLBSA-N 0 0 271.342 0.106 40 0 CCABRN COC(=O)CN1CCO[C@@H](COc2ccc(OC)cc2)C1 ZINC000217492142 351948296 /nfs/dbraw/zinc/94/82/96/351948296.db2.gz FEVSRZSPRWPCEO-CQSZACIVSA-N 0 0 295.335 0.948 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)CC(C)(C)C)[C@H](O)[C@@H]1O ZINC000225507278 352007092 /nfs/dbraw/zinc/00/70/92/352007092.db2.gz QLFLCFNDXBHOFL-IQIPOGNMSA-N 0 0 259.346 0.296 40 0 biogenic,in-vitro CCABRN Nc1ncc(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])cn1 ZINC000218759060 351961951 /nfs/dbraw/zinc/96/19/51/351961951.db2.gz GUHDTUQZRZNZDJ-LBPRGKRZSA-N 0 0 272.308 0.844 40 0 CCABRN CCNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000222803549 351984450 /nfs/dbraw/zinc/98/44/50/351984450.db2.gz WWTHQJQIECIPGB-LLVKDONJSA-N 0 0 270.354 0.755 40 0 CCABRN CNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225077083 352000349 /nfs/dbraw/zinc/00/03/49/352000349.db2.gz WVCVKALDZPNLPY-UHFFFAOYSA-N 0 0 268.294 0.248 40 0 CCABRN Cc1cccn2c(=O)c(C(=O)NC3CC3)c(O)nc12 ZINC000226821781 352034614 /nfs/dbraw/zinc/03/46/14/352034614.db2.gz GVYXZFLEJXRFJF-UHFFFAOYSA-N 0 0 259.265 0.601 40 0 CCABRN COC[C@@H]1CN(C(=O)C2CCOCC2)Cc2cncn21 ZINC000247897935 352426776 /nfs/dbraw/zinc/42/67/76/352426776.db2.gz VEJSSEGBSAFCIE-ZDUSSCGKSA-N 0 0 279.340 0.839 40 0 CCABRN CC1(C)C[C@H]2[C@H](C1)[C@@](C)(O)CC1=C([C@H](O)OC1=O)[C@H]2O ZINC000253387546 352532389 /nfs/dbraw/zinc/53/23/89/352532389.db2.gz MWDNWQAVYQDZQI-SXAYMSPUSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN O=C(Nc1nncs1)[C@H]1CN(c2ccccn2)CCO1 ZINC000257327868 352552818 /nfs/dbraw/zinc/55/28/18/352552818.db2.gz XDCJEUVTOKKUAQ-SECBINFHSA-N 0 0 291.336 0.777 40 0 CCABRN CC(C)Nc1cc(-c2cccnc2)nc(N[C@@H](C)CO)n1 ZINC000329005342 202150314 /nfs/dbraw/zinc/15/03/14/202150314.db2.gz KXZXXFMIVQOWAO-NSHDSACASA-N 0 0 287.367 0.995 40 0 CCABRN CO[C@@H]1CCN(C(=O)c2cncc(C)c2)C[C@H]1CC(N)=O ZINC000585277860 359259234 /nfs/dbraw/zinc/25/92/34/359259234.db2.gz QHGOFSHJYVPABM-CHWSQXEVSA-N 0 0 291.351 0.743 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(C(=O)[C@H]1CCCS1)C2 ZINC000585094693 359246050 /nfs/dbraw/zinc/24/60/50/359246050.db2.gz HUVCRLBIEIZKMM-BXKDBHETSA-N 0 0 281.381 0.561 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C2CCC2)Cc2cncn21 ZINC000585095992 359247566 /nfs/dbraw/zinc/24/75/66/359247566.db2.gz IZPVSTYBMZOLJG-LLVKDONJSA-N 0 0 262.313 0.313 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(c2cnccn2)C1 ZINC000585277419 359259448 /nfs/dbraw/zinc/25/94/48/359259448.db2.gz WGRIPRNCGXMTEZ-ZDUSSCGKSA-N 0 0 264.329 0.334 40 0 CCABRN COCCNC(=O)C[C@H]1Cn2cccc2CN(C(C)=O)C1 ZINC000585099048 359248934 /nfs/dbraw/zinc/24/89/34/359248934.db2.gz GSZZHZSBJPJXIF-ZDUSSCGKSA-N 0 0 293.367 0.619 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1conc1C ZINC000585276775 359257946 /nfs/dbraw/zinc/25/79/46/359257946.db2.gz IRMMSSUIRHFINA-AWEZNQCLSA-N 0 0 295.339 0.740 40 0 CCABRN Cc1ccccc1C[C@]1(CO)CN(S(C)(=O)=O)CCO1 ZINC000585275689 359258101 /nfs/dbraw/zinc/25/81/01/359258101.db2.gz ICNBFLSDFFNYKQ-CQSZACIVSA-N 0 0 299.392 0.560 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2c(C)noc2C)[C@@H]1O ZINC000585285976 359260916 /nfs/dbraw/zinc/26/09/16/359260916.db2.gz GNXIICAKFXWABB-BZPMIXESSA-N 0 0 298.339 0.067 40 0 CCABRN Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000585290633 359261880 /nfs/dbraw/zinc/26/18/80/359261880.db2.gz RUEVRRBLMJRTID-MFTNOXJOSA-N 0 0 293.367 0.393 40 0 CCABRN CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccon1 ZINC000585288037 359261949 /nfs/dbraw/zinc/26/19/49/359261949.db2.gz NVTWKDDRBXWQGM-RTXFEEFZSA-N 0 0 298.339 0.141 40 0 CCABRN CNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000224338729 283435746 /nfs/dbraw/zinc/43/57/46/283435746.db2.gz VKUJJJGAVKJQSY-JTQLQIEISA-N 0 0 256.327 0.365 40 0 CCABRN CCN1C[C@H](C(=O)N=c2nc[nH]n2C(C)(C)C)CC1=O ZINC000330426848 202807518 /nfs/dbraw/zinc/80/75/18/202807518.db2.gz JYOVDBNUZMEVJY-SECBINFHSA-N 0 0 279.344 0.262 40 0 CCABRN NC(=O)[C@@]1(O)CCN(c2ncnc3c4ccccc4oc32)C1 ZINC000276463668 193342166 /nfs/dbraw/zinc/34/21/66/193342166.db2.gz NIBDPDXIWUSDRY-OAHLLOKOSA-N 0 0 298.302 0.803 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)c3ncccn3)C2)C1 ZINC000247929692 189943099 /nfs/dbraw/zinc/94/30/99/189943099.db2.gz FMTAGTFURWOQNU-VIFPVBQESA-N 0 0 265.338 0.823 40 0 CCABRN CCSc1nc(=O)n(C2CCCC2)c(=O)n1N ZINC000255189549 189996524 /nfs/dbraw/zinc/99/65/24/189996524.db2.gz QOGRPJIZMAELJX-UHFFFAOYSA-N 0 0 256.331 0.346 40 0 CCABRN O=C(c1cccnn1)N1CCO[C@@H](CCc2ccncn2)C1 ZINC000257200450 190010654 /nfs/dbraw/zinc/01/06/54/190010654.db2.gz ADJWGAJDBMWODX-ZDUSSCGKSA-N 0 0 299.334 0.740 40 0 CCABRN Cc1cnn(CC(=O)N2CCOC[C@@H]2c2cc[nH]n2)c1 ZINC000257202637 190011073 /nfs/dbraw/zinc/01/10/73/190011073.db2.gz AMRXWOTUQLZKHN-GFCCVEGCSA-N 0 0 275.312 0.515 40 0 CCABRN CO[C@H]1CC[C@@H](N(C)C(=O)OC(C)(C)C)[C@H](O)[C@@H]1O ZINC000257205939 190011180 /nfs/dbraw/zinc/01/11/80/190011180.db2.gz BBDOSUOUHDACBG-VPOLOUISSA-N 0 0 275.345 0.753 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 ZINC000257206440 190011405 /nfs/dbraw/zinc/01/14/05/190011405.db2.gz BDKWRCRPVDZMTN-JTQLQIEISA-N 0 0 273.358 0.830 40 0 CCABRN O=C(CCCn1ccnc1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257209091 190012658 /nfs/dbraw/zinc/01/26/58/190012658.db2.gz BOXABRZUPZRQSM-CYBMUJFWSA-N 0 0 289.339 0.987 40 0 CCABRN CCCn1ccnc1CN1CCO[C@@](C)(C(=O)N(C)C)C1 ZINC000257214861 190013477 /nfs/dbraw/zinc/01/34/77/190013477.db2.gz CNSUAVLHKAYADA-OAHLLOKOSA-N 0 0 294.399 0.972 40 0 CCABRN Cc1cn(C)c([C@H]2CCN(C(=O)CN3CCCC3=O)C2)n1 ZINC000257252740 190020624 /nfs/dbraw/zinc/02/06/24/190020624.db2.gz JVZDSQVUNRDWPO-LBPRGKRZSA-N 0 0 290.367 0.667 40 0 CCABRN Cc1ccnc([C@@H]2CCN(C(=O)Cn3cccn3)C2)n1 ZINC000257253202 190020421 /nfs/dbraw/zinc/02/04/21/190020421.db2.gz JXXUXQYTZKPPLV-GFCCVEGCSA-N 0 0 271.324 0.998 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)C2CCCC2)CCN1C ZINC000257257933 190021621 /nfs/dbraw/zinc/02/16/21/190021621.db2.gz KRRRXYAFBKFXOZ-NSHDSACASA-N 0 0 253.346 0.065 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)Cn2cc(Cl)cn2)[C@H]1O ZINC000257262222 190022292 /nfs/dbraw/zinc/02/22/92/190022292.db2.gz LKQUJMXKVBILOT-FXPVBKGRSA-N 0 0 273.720 0.191 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(C)=O ZINC000257277081 190025353 /nfs/dbraw/zinc/02/53/53/190025353.db2.gz NWIVMZIINQYWRC-AWEZNQCLSA-N 0 0 293.342 0.604 40 0 CCABRN CC(=O)N1CCN[C@@H](C(=O)Nc2ccc(F)cc2)C1 ZINC000257279104 190025535 /nfs/dbraw/zinc/02/55/35/190025535.db2.gz OFAMDHMMAWILSP-GFCCVEGCSA-N 0 0 265.288 0.585 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2ncoc2C)[C@H]1O ZINC000257279069 190025907 /nfs/dbraw/zinc/02/59/07/190025907.db2.gz OEWXUMPOKRSISO-FXPVBKGRSA-N 0 0 254.286 0.641 40 0 CCABRN CN1CCN(C(=O)CCOc2ccccc2)C[C@H]1C(N)=O ZINC000257283877 190026381 /nfs/dbraw/zinc/02/63/81/190026381.db2.gz PAGITYOIASKHNY-ZDUSSCGKSA-N 0 0 291.351 0.083 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)CCc2cccnc2)CCO1 ZINC000257287209 190027227 /nfs/dbraw/zinc/02/72/27/190027227.db2.gz POYCMHZGGIQZIT-OAHLLOKOSA-N 0 0 291.351 0.378 40 0 CCABRN Cc1c[nH]c([C@H]2CCN(S(=O)(=O)N3CCCC3)C2)n1 ZINC000257306020 190031441 /nfs/dbraw/zinc/03/14/41/190031441.db2.gz SSNGXFKVYZBCSB-NSHDSACASA-N 0 0 284.385 0.848 40 0 CCABRN Cc1cn(C)c([C@@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000257311345 190031731 /nfs/dbraw/zinc/03/17/31/190031731.db2.gz UJAFBQRURKVWIM-SNVBAGLBSA-N 0 0 257.359 0.868 40 0 CCABRN CCc1nc(C)c(CN2CC[C@H]3OCC(=O)N[C@H]3C2)[nH]1 ZINC000257319763 190033141 /nfs/dbraw/zinc/03/31/41/190033141.db2.gz VTYXOQSFYUFGTJ-NWDGAFQWSA-N 0 0 278.356 0.370 40 0 CCABRN O=C(CN1CCCCCC1=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257334030 190035660 /nfs/dbraw/zinc/03/56/60/190035660.db2.gz YEFLZAYNKHXXIJ-WFASDCNBSA-N 0 0 296.367 0.141 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1cnccn1 ZINC000257331390 190035786 /nfs/dbraw/zinc/03/57/86/190035786.db2.gz XSQOMHDDWIAMFK-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN CCc1noc(CCC(=O)N(C)[C@@H]2CC[C@@H](OC)[C@@H]2O)n1 ZINC000257340282 190036845 /nfs/dbraw/zinc/03/68/45/190036845.db2.gz ZFIKZLYZOSBWNS-GPCCPHFNSA-N 0 0 297.355 0.561 40 0 CCABRN Cn1ccc(CN2CCC3(CC2)OCCC[C@@H]3O)n1 ZINC000257341467 190036930 /nfs/dbraw/zinc/03/69/30/190036930.db2.gz ZKLUNAHKACWKDT-ZDUSSCGKSA-N 0 0 265.357 0.926 40 0 CCABRN Cn1cnc(C(=O)N2CCO[C@H](c3nccnc3N)C2)c1 ZINC000257344827 190037932 /nfs/dbraw/zinc/03/79/32/190037932.db2.gz ZYUOQOLEWPSHKG-JTQLQIEISA-N 0 0 288.311 0.006 40 0 CCABRN O=C(c1ccc2[nH]cnc2c1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257344283 190037944 /nfs/dbraw/zinc/03/79/44/190037944.db2.gz ZWKVMJUPWSCDEB-ZFWWWQNUSA-N 0 0 287.319 0.929 40 0 CCABRN COC(=O)[C@@H]1c2ccccc2CC(=O)N1NC(C)=O ZINC000005602305 291654579 /nfs/dbraw/zinc/65/45/79/291654579.db2.gz XPKPAJXNCLKOKL-LBPRGKRZSA-N 0 0 262.265 0.337 40 0 CCABRN O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005900856 296397763 /nfs/dbraw/zinc/39/77/63/296397763.db2.gz WDLZLDCHNFCMRT-UWVGGRQHSA-N 0 0 252.295 0.382 40 0 CCABRN COC[C@@H]1CCOC12CN(C(=O)c1cnccn1)C2 ZINC000306133748 285283959 /nfs/dbraw/zinc/28/39/59/285283959.db2.gz MUIWEPUZZVELAW-JTQLQIEISA-N 0 0 263.297 0.354 40 0 CCABRN CCOC(=O)C(CC[C@H](C)O)(NC(C)=O)C(=O)OCC ZINC000072220812 256706558 /nfs/dbraw/zinc/70/65/58/256706558.db2.gz DMBVUJOFIAXICU-VIFPVBQESA-N 0 0 289.328 0.149 40 0 CCABRN CC(C)[C@@H](C(N)=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368564 388762588 /nfs/dbraw/zinc/76/25/88/388762588.db2.gz JQPCUQINUOOTDL-HWUMTFDVSA-N 0 0 264.325 0.527 40 0 CCABRN CCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O ZINC000049582313 388921815 /nfs/dbraw/zinc/92/18/15/388921815.db2.gz FWOMFOICWXBJSB-AWEZNQCLSA-N 0 0 277.276 0.479 40 0 CCABRN CN(C)C(=O)c1cnc2n1CCN(Cc1nccn1C)C2 ZINC000096198641 389050311 /nfs/dbraw/zinc/05/03/11/389050311.db2.gz WPKLVRGFYLSMSP-UHFFFAOYSA-N 0 0 288.355 0.334 40 0 CCABRN COCCN1CCn2cc(CNC(=O)C3CCC3)nc2C1 ZINC000096197438 389050518 /nfs/dbraw/zinc/05/05/18/389050518.db2.gz HSIYUCTVHOTDDQ-UHFFFAOYSA-N 0 0 292.383 0.761 40 0 CCABRN COCC(=O)N[C@@H]1COCCC12CCN(C(C)=O)CC2 ZINC000096219719 389054271 /nfs/dbraw/zinc/05/42/71/389054271.db2.gz WGHWUFZEHDDQLJ-GFCCVEGCSA-N 0 0 284.356 0.167 40 0 CCABRN O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1Cc1cccnc1 ZINC000096245079 389056585 /nfs/dbraw/zinc/05/65/85/389056585.db2.gz SNCXBCYEPQVUHV-KGLIPLIRSA-N 0 0 295.346 0.966 40 0 CCABRN CNC(=O)N1C[C@H]2C[C@H](C(=O)N3CCCC3)[C@@H](C1)O2 ZINC000096253216 389056707 /nfs/dbraw/zinc/05/67/07/389056707.db2.gz CLMIFLIWZGYLKI-OUAUKWLOSA-N 0 0 267.329 0.038 40 0 CCABRN CCS(=O)(=O)N1CCCc2c(n(C)nc2OC)C1 ZINC000096254430 389056826 /nfs/dbraw/zinc/05/68/26/389056826.db2.gz MQKMEGJRBWMDQI-UHFFFAOYSA-N 0 0 273.358 0.527 40 0 CCABRN Cc1cc(C(=O)N2C[C@H]3C[C@@H]2[C@H]3C(=O)NCC2CC2)no1 ZINC000096252206 389057381 /nfs/dbraw/zinc/05/73/81/389057381.db2.gz OYAPIPIVLCHPKP-RTXFEEFZSA-N 0 0 289.335 0.970 40 0 CCABRN C[C@](Br)([C@@H](O)C1CC1)S(C)(=O)=O ZINC000096521325 389064097 /nfs/dbraw/zinc/06/40/97/389064097.db2.gz KXIKRTIOZJQRJV-NKWVEPMBSA-N 0 0 257.149 0.913 40 0 CCABRN Cc1ccccc1[C@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 ZINC000096531714 389065509 /nfs/dbraw/zinc/06/55/09/389065509.db2.gz WTRXWIVCWBDOAE-DGCLKSJQSA-N 0 0 286.349 0.600 40 0 CCABRN C[C@@H]1NCCn2cc(C(=O)N3CC(F)(F)C3)nc21 ZINC000306123376 389090296 /nfs/dbraw/zinc/09/02/96/389090296.db2.gz ALRGOSJSWGGPJC-ZETCQYMHSA-N 0 0 256.256 0.638 40 0 CCABRN Cc1cc([C@@H](C)O)c2nc(N3CCOCC3)cc(=O)n2c1 ZINC000095080426 389041237 /nfs/dbraw/zinc/04/12/37/389041237.db2.gz VIXZNJXTMFRZSC-LLVKDONJSA-N 0 0 289.335 0.893 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@@]2(C1)CNC(=O)CO2 ZINC000095698556 389042611 /nfs/dbraw/zinc/04/26/11/389042611.db2.gz SDOBECQYKUJAJO-LBPRGKRZSA-N 0 0 256.302 0.512 40 0 CCABRN COC[C@@H]1CCC[C@@]12CN(S(=O)(=O)C1CC1)CCO2 ZINC000096051861 389043809 /nfs/dbraw/zinc/04/38/09/389043809.db2.gz GGZUIBDFELSECB-WCQYABFASA-N 0 0 289.397 0.996 40 0 CCABRN CN(C)C(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 ZINC000096054028 389044164 /nfs/dbraw/zinc/04/41/64/389044164.db2.gz PHSFWPWFAAEPGN-GHMZBOCLSA-N 0 0 261.329 0.526 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1([NH3+])C(=O)[O-] ZINC000242718327 389202999 /nfs/dbraw/zinc/20/29/99/389202999.db2.gz XJTYOEJIKVMSHZ-IQJOONFLSA-N 0 0 289.740 0.633 40 0 CCABRN C[C@@H](CNC(=O)C(=O)NCCO)c1ccccc1 ZINC000408706626 389374995 /nfs/dbraw/zinc/37/49/95/389374995.db2.gz BAJGRDLNLPXAGQ-JTQLQIEISA-N 0 0 250.298 0.015 40 0 CCABRN CC(C)n1cc(S(N)(=O)=O)c(Br)n1 ZINC000408717559 389376281 /nfs/dbraw/zinc/37/62/81/389376281.db2.gz HTOKGEBLGQFQNA-UHFFFAOYSA-N 0 0 268.136 0.874 40 0 CCABRN COc1nccc(NC(=O)N(CCO)C2CC2)n1 ZINC000282632574 195666493 /nfs/dbraw/zinc/66/64/93/195666493.db2.gz KMLGBDFSODIXIY-UHFFFAOYSA-N 0 0 252.274 0.474 40 0 CCABRN COCC(=O)N1C[C@@H]2[C@H](C1)Oc1ccccc1C(=O)N2C ZINC000514289214 390465874 /nfs/dbraw/zinc/46/58/74/390465874.db2.gz GEQRIDNFBAMVMZ-YPMHNXCESA-N 0 0 290.319 0.377 40 0 biogenic,in-vitro CCABRN C[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H]2CCC[C@@H]2C1 ZINC000096462243 533491364 /nfs/dbraw/zinc/49/13/64/533491364.db2.gz WXTVZVKQSYHHBV-OPRDCNLKSA-N 0 0 260.359 0.183 40 0 CCABRN CCOC(=O)C1=C(C(C)C)[C@H]2C(=O)N=CNN2C1 ZINC000328989745 285668341 /nfs/dbraw/zinc/66/83/41/285668341.db2.gz IMHRZKHQNOHXDM-JTQLQIEISA-N 0 0 251.286 0.259 40 0 CCABRN Cc1nc2n(c(=O)c1I)CC(=O)N2 ZINC000006556375 397371789 /nfs/dbraw/zinc/37/17/89/397371789.db2.gz FUEBQEPKRYFVIB-UHFFFAOYSA-N 0 0 291.048 0.108 40 0 CCABRN Cc1ccc(N2CCC3(CC2)OCC(=O)N[C@@H]3C)nn1 ZINC000096201489 292129229 /nfs/dbraw/zinc/12/92/29/292129229.db2.gz QEGBTISZMWUVFP-LLVKDONJSA-N 0 0 276.340 0.659 40 0 CCABRN CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)C(C)C)C2 ZINC000306139260 286153118 /nfs/dbraw/zinc/15/31/18/286153118.db2.gz STMDLMFTDOUSKR-NSHDSACASA-N 0 0 289.397 0.695 40 0 CCABRN COC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)OC)c1 ZINC000005260050 170080993 /nfs/dbraw/zinc/08/09/93/170080993.db2.gz CHBVZDUFFACVES-UHFFFAOYSA-N 0 0 287.293 0.631 40 0 CCABRN CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H](C)O1 ZINC000005373100 170090551 /nfs/dbraw/zinc/09/05/51/170090551.db2.gz LVWXNMFBEPMGEA-OJAKKHQRSA-N 0 0 265.309 0.927 40 0 CCABRN O=C(COc1ccc(-n2cnnn2)cc1)NCc1ccco1 ZINC000005459519 170101292 /nfs/dbraw/zinc/10/12/92/170101292.db2.gz KRPDSLUQYQZOSB-UHFFFAOYSA-N 0 0 299.290 0.951 40 0 CCABRN Nc1nonc1NC(=O)CSC1=NCCS1 ZINC000005638893 170123196 /nfs/dbraw/zinc/12/31/96/170123196.db2.gz GLZSGLMYOYWYBC-UHFFFAOYSA-N 0 0 259.316 0.426 40 0 CCABRN CN1CCN(NC(=S)C(=O)Nc2ccc(F)cc2)CC1 ZINC000005719732 170132640 /nfs/dbraw/zinc/13/26/40/170132640.db2.gz JBAAYKQRDNTSPH-UHFFFAOYSA-N 0 0 296.371 0.844 40 0 CCABRN Cc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1 ZINC000006212149 170183018 /nfs/dbraw/zinc/18/30/18/170183018.db2.gz CSXJEHHZGHFTAD-UHFFFAOYSA-N 0 0 270.354 0.849 40 0 CCABRN COCCNC(=O)c1cnc2ccc(OC)cc2c1O ZINC000008716798 170348833 /nfs/dbraw/zinc/34/88/33/170348833.db2.gz SPGOPHOGFCMYIW-UHFFFAOYSA-N 0 0 276.292 0.913 40 0 CCABRN COCC(=O)N1CCC(n2nc(C3CC3)ccc2=O)CC1 ZINC000012145219 170471260 /nfs/dbraw/zinc/47/12/60/170471260.db2.gz ZQPXIMMZWSIXKT-UHFFFAOYSA-N 0 0 291.351 0.931 40 0 CCABRN CN(C)C(=O)Cn1nc(C(F)(F)F)c2cccn2c1=O ZINC000012156339 170471766 /nfs/dbraw/zinc/47/17/66/170471766.db2.gz LFFFHTRFCGDZMG-UHFFFAOYSA-N 0 0 288.229 0.603 40 0 CCABRN CCOC(=O)CN[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000020167717 171040963 /nfs/dbraw/zinc/04/09/63/171040963.db2.gz FQNJDZOSHQUFSJ-NSHDSACASA-N 0 0 276.292 0.471 40 0 CCABRN COc1nc(SC(=S)N(C)C)nc(N(C)C)n1 ZINC000026960650 171504134 /nfs/dbraw/zinc/50/41/34/171504134.db2.gz BFBPQVWRFVDJSJ-UHFFFAOYSA-N 0 0 273.387 0.885 40 0 CCABRN COC[C@H](NC(C)=O)C(=O)NCc1ccccc1 ZINC000029562604 171603811 /nfs/dbraw/zinc/60/38/11/171603811.db2.gz VPPJLAIAVCUEMN-LBPRGKRZSA-N 0 0 250.298 0.454 40 0 in-vitro CCABRN CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@@]12O ZINC000035270877 172092907 /nfs/dbraw/zinc/09/29/07/172092907.db2.gz BWUOMAQMSRDZPZ-XBIAIPMCSA-N 0 0 282.336 0.379 40 0 biogenic,in-vitro CCABRN CC1(C)CCC[C@]2(C)[C@@H]1[C@H](O)C=C(CO)[C@]2(O)CO ZINC000035270655 172092968 /nfs/dbraw/zinc/09/29/68/172092968.db2.gz HUZKUSWQRONLOJ-QHSBEEBCSA-N 0 0 270.369 0.836 40 0 biogenic,in-vitro CCABRN COc1ccccc1NC(=O)NN1CCN(C)CC1 ZINC000035311678 172122369 /nfs/dbraw/zinc/12/23/69/172122369.db2.gz HJSNPSOYKCTTRU-UHFFFAOYSA-N 0 0 264.329 0.979 40 0 CCABRN C/C=C(\C)C(=O)O[C@H]1CCC(=O)O[C@@H]1/C=C/[C@H](O)[C@@H](C)O ZINC000035459198 172208236 /nfs/dbraw/zinc/20/82/36/172208236.db2.gz WEDIEMBZPFJDNC-WQCJJFHPSA-N 0 0 298.335 0.868 40 0 biogenic,in-vitro CCABRN COC(=O)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)CN1 ZINC000039952279 174177023 /nfs/dbraw/zinc/17/70/23/174177023.db2.gz MDYGFJHMKWJTTE-VXGBXAGGSA-N 0 0 278.308 0.816 40 0 CCABRN COc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000040167053 174198979 /nfs/dbraw/zinc/19/89/79/174198979.db2.gz YBNJLXGZIXAUPW-WDEREUQCSA-N 0 0 282.321 0.390 40 0 CCABRN COC(=O)c1cncc([C@H]2C[C@H](C(=O)OC)ON2C)c1 ZINC000044136485 175146043 /nfs/dbraw/zinc/14/60/43/175146043.db2.gz HFYIQESXTHEYPA-GHMZBOCLSA-N 0 0 280.280 0.718 40 0 in-vitro CCABRN CCCS(=O)(=O)Nc1cc(C(N)=O)ccc1OC ZINC000045929234 175387001 /nfs/dbraw/zinc/38/70/01/175387001.db2.gz UZZKIPCVAVNQSE-UHFFFAOYSA-N 0 0 272.326 0.946 40 0 CCABRN CC(C)n1cc(S(=O)(=O)NCCn2cccn2)cn1 ZINC000072239145 176347029 /nfs/dbraw/zinc/34/70/29/176347029.db2.gz KDKXYVYPVHTPRY-UHFFFAOYSA-N 0 0 283.357 0.639 40 0 CCABRN Cn1cc(C(=O)N2CCC(Oc3cnccn3)CC2)cn1 ZINC000072351088 176374027 /nfs/dbraw/zinc/37/40/27/176374027.db2.gz ZFQVNPLWYXCEBT-UHFFFAOYSA-N 0 0 287.323 0.894 40 0 CCABRN COCCN1CCC[C@@H](c2ncncc2S(C)(=O)=O)C1 ZINC000072356510 176375570 /nfs/dbraw/zinc/37/55/70/176375570.db2.gz CDTZIBCJQFRXGG-LLVKDONJSA-N 0 0 299.396 0.706 40 0 CCABRN Cc1nccnc1[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000072357106 176375915 /nfs/dbraw/zinc/37/59/15/176375915.db2.gz GJWQMUVJAYJQKB-JTQLQIEISA-N 0 0 255.343 0.924 40 0 CCABRN CCC(=O)N1CCC[C@H](c2cc(=O)[nH]c(N)n2)C1 ZINC000072361308 176377832 /nfs/dbraw/zinc/37/78/32/176377832.db2.gz MENZOKBQFURLBA-QMMMGPOBSA-N 0 0 250.302 0.468 40 0 CCABRN CN(C)c1cncc(C2CCN(CC(N)=O)CC2)n1 ZINC000072363769 176378393 /nfs/dbraw/zinc/37/83/93/176378393.db2.gz UKOWPLVEYVKESU-UHFFFAOYSA-N 0 0 263.345 0.207 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CCO[C@](C)(C(N)=O)C2)cc1 ZINC000072379497 176386525 /nfs/dbraw/zinc/38/65/25/176386525.db2.gz XMGNXOMLWOMLEY-ZDUSSCGKSA-N 0 0 298.364 0.260 40 0 CCABRN COc1ncc(CN2CCO[C@](C)(C(=O)N(C)C)C2)cn1 ZINC000072379864 176387296 /nfs/dbraw/zinc/38/72/96/176387296.db2.gz SHWYTZGUHVLQNR-AWEZNQCLSA-N 0 0 294.355 0.164 40 0 CCABRN CS(=O)(=O)N1CCO[C@H](c2[nH]nc3ncccc32)C1 ZINC000072380980 176387309 /nfs/dbraw/zinc/38/73/09/176387309.db2.gz VTALXQJLENGHJD-VIFPVBQESA-N 0 0 282.325 0.291 40 0 CCABRN Nc1nccc(C2CN(C(=O)c3cscn3)C2)n1 ZINC000072381890 176387492 /nfs/dbraw/zinc/38/74/92/176387492.db2.gz SHTGUMVXEQPALY-UHFFFAOYSA-N 0 0 261.310 0.755 40 0 CCABRN Cc1cc(-n2ccnc2)nc(C2CN(S(C)(=O)=O)C2)n1 ZINC000072382909 176388010 /nfs/dbraw/zinc/38/80/10/176388010.db2.gz AAXWNHAALUCNAP-UHFFFAOYSA-N 0 0 293.352 0.330 40 0 CCABRN O=C(c1cccnc1)N1CC[C@H](c2cc(CCO)n[nH]2)C1 ZINC000072385201 176389144 /nfs/dbraw/zinc/38/91/44/176389144.db2.gz PLEIPDVNMHGNNN-LBPRGKRZSA-N 0 0 286.335 0.969 40 0 CCABRN CN(C)c1cccc([C@H]2CN(CC(N)=O)CCO2)n1 ZINC000072385019 176389578 /nfs/dbraw/zinc/38/95/78/176389578.db2.gz UHHDSXSERLLMHR-LLVKDONJSA-N 0 0 264.329 0.006 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385611 176390473 /nfs/dbraw/zinc/39/04/73/176390473.db2.gz ULHHMWSCJZCNER-SECBINFHSA-N 0 0 273.296 0.431 40 0 CCABRN Cc1nc(CN2CCO[C@H](c3cc(N)nc(C)n3)C2)no1 ZINC000072387777 176393516 /nfs/dbraw/zinc/39/35/16/176393516.db2.gz VIRSROZEKQGOAX-NSHDSACASA-N 0 0 290.327 0.632 40 0 CCABRN CCc1ccc(-n2ncc3c2ncn(N)c3=O)cc1 ZINC000085397936 276664744 /nfs/dbraw/zinc/66/47/44/276664744.db2.gz HXLXVGLIOSAQEC-UHFFFAOYSA-N 0 0 255.281 0.858 40 0 CCABRN CC(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCCO2)C1 ZINC000247937695 277020861 /nfs/dbraw/zinc/02/08/61/277020861.db2.gz LVLWQBPSWLNRME-GFCCVEGCSA-N 0 0 278.312 0.340 40 0 CCABRN CNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)CCC2 ZINC000010157625 277045880 /nfs/dbraw/zinc/04/58/80/277045880.db2.gz JFIZOUSVXBXSHX-UHFFFAOYSA-N 0 0 289.339 0.316 40 0 CCABRN CN1CCN(C(=O)c2cnccn2)Cc2cccnc21 ZINC000096060915 277100172 /nfs/dbraw/zinc/10/01/72/277100172.db2.gz QQDQBERMWASMMT-UHFFFAOYSA-N 0 0 269.308 0.964 40 0 CCABRN CO[C@@H]1Cn2nccc2CN(c2cc(C)nc3ncnn32)C1 ZINC000306141215 277314315 /nfs/dbraw/zinc/31/43/15/277314315.db2.gz VONPTMBXKCTRNA-LBPRGKRZSA-N 0 0 299.338 0.664 40 0 CCABRN CC(=O)N1CCC[C@]1(C(=O)N1CCCC1)c1cnccn1 ZINC000257315336 278032412 /nfs/dbraw/zinc/03/24/12/278032412.db2.gz VAWFKEDQSWHAES-OAHLLOKOSA-N 0 0 288.351 0.937 40 0 CCABRN CS(=O)(=O)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1 ZINC000257222621 278111901 /nfs/dbraw/zinc/11/19/01/278111901.db2.gz DUBCPGSSGHSIFG-ZIAGYGMSSA-N 0 0 296.392 0.049 40 0 CCABRN CC(=O)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000034203099 278221107 /nfs/dbraw/zinc/22/11/07/278221107.db2.gz NXEJETQVUQAKTO-KDTOHFAKSA-N 0 0 260.242 0.158 40 0 CCABRN CN(C)C(=O)N1Cc2ccnn2[C@@H](CN2CCCC2=O)C1 ZINC000306124468 281958125 /nfs/dbraw/zinc/95/81/25/281958125.db2.gz BQOXOXPDQVKMSF-LBPRGKRZSA-N 0 0 291.355 0.544 40 0 CCABRN Cn1cc(N)cc(I)c1=O ZINC000222889363 294245451 /nfs/dbraw/zinc/24/54/51/294245451.db2.gz GGLKHTQZNXTBLP-UHFFFAOYSA-N 0 0 250.039 0.572 40 0 CCABRN COc1ccc(CN2CC[NH2+]C[C@H]2C(=O)[O-])cc1 ZINC000075191837 295129476 /nfs/dbraw/zinc/12/94/76/295129476.db2.gz SEWRJDJUGVWBQS-LBPRGKRZSA-N 0 0 250.298 0.554 40 0 CCABRN C[C@@]1(CO)[NH2+][C@H](C(=O)[O-])C[C@@H]2c3ccccc3N[C@@H]21 ZINC000003847514 297901848 /nfs/dbraw/zinc/90/18/48/297901848.db2.gz VFBFHQPANIJOSR-XVSYOHENSA-N 0 0 262.309 0.762 40 0 CCABRN CCC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000069535933 521088871 /nfs/dbraw/zinc/08/88/71/521088871.db2.gz HHFBMRYGXTWBCA-QWRGUYRKSA-N 0 0 275.370 0.591 40 0 CCABRN Cc1cccn(C(=O)C(=O)n2cccc(C)c2=N)c1=N ZINC000004991651 525453535 /nfs/dbraw/zinc/45/35/35/525453535.db2.gz QJUWEDGRTZEWGY-UHFFFAOYSA-N 0 0 270.292 0.846 40 0 CCABRN CCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCCO ZINC000222747565 528297655 /nfs/dbraw/zinc/29/76/55/528297655.db2.gz YMTBAECYQGVRKH-LBPRGKRZSA-N 0 0 278.352 0.922 40 0 CCABRN CC(C)NC(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000128061758 529128990 /nfs/dbraw/zinc/12/89/90/529128990.db2.gz NPZVZZONCXGVQX-UHFFFAOYSA-N 0 0 284.381 0.973 40 0 CCABRN CC(C)c1cc(=O)[nH]c(N2CCN(CCO)CC2)n1 ZINC000024252066 535341348 /nfs/dbraw/zinc/34/13/48/535341348.db2.gz OWMRILPNYSVFLK-UHFFFAOYSA-N 0 0 266.345 0.008 40 0 CCABRN CN(C)S(=O)(=O)c1ccc(N2CCC[C@H](O)C2)cc1 ZINC000040452470 536112178 /nfs/dbraw/zinc/11/21/78/536112178.db2.gz DPXKACGRQGEQOZ-LBPRGKRZSA-N 0 0 284.381 0.898 40 0 CCABRN Nc1cn(CC(F)F)nc1C(=O)NC[C@@H]1CCCO1 ZINC000685936299 567104026 /nfs/dbraw/zinc/10/40/26/567104026.db2.gz PBICKQBWHOWTKA-ZETCQYMHSA-N 0 0 274.271 0.639 40 0 CCABRN CCC(=O)N(CCCCCO)[C@H]1CCS(=O)(=O)C1 ZINC000217346912 567934068 /nfs/dbraw/zinc/93/40/68/567934068.db2.gz DDUQAOSSVXEZHQ-NSHDSACASA-N 0 0 277.386 0.575 40 0 CCABRN Cc1cc(N2CCOCC2)nc(N(C)CC(=O)[O-])[nH+]1 ZINC000217509869 581714086 /nfs/dbraw/zinc/71/40/86/581714086.db2.gz NXOWMYNMVKMSBA-UHFFFAOYSA-N 0 0 266.301 0.142 40 0 CCABRN Cc1cnc(C(=O)NC[C@H]2OCCc3cn(C)nc32)cn1 ZINC000096044274 185071728 /nfs/dbraw/zinc/07/17/28/185071728.db2.gz MRYAXGDXFQUMNZ-GFCCVEGCSA-N 0 0 287.323 0.562 40 0 CCABRN CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)N(C)C ZINC000096057877 185079408 /nfs/dbraw/zinc/07/94/08/185079408.db2.gz CYJLNQDOOZRAKP-DMDPSCGWSA-N 0 0 299.371 0.005 40 0 CCABRN CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2nn(C)cc21 ZINC000096060410 185080176 /nfs/dbraw/zinc/08/01/76/185080176.db2.gz IVOUZFIJVWWPMD-JTQLQIEISA-N 0 0 299.396 0.848 40 0 CCABRN CCS(=O)(=O)N1CCn2cc(Cn3cccn3)nc2C1 ZINC000096059439 185081863 /nfs/dbraw/zinc/08/18/63/185081863.db2.gz OZDJXQZVFOHALI-UHFFFAOYSA-N 0 0 295.368 0.293 40 0 CCABRN COCC(=O)N1CCc2c(nnn2CC2CC2)[C@@H]1COC ZINC000096060575 185082020 /nfs/dbraw/zinc/08/20/20/185082020.db2.gz QALTWDSNHXMPOB-LBPRGKRZSA-N 0 0 294.355 0.407 40 0 CCABRN CNC(=O)[C@@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@H]2O1 ZINC000096066198 185084005 /nfs/dbraw/zinc/08/40/05/185084005.db2.gz VHTOKPZJYWOMRP-WCFLWFBJSA-N 0 0 279.340 0.708 40 0 CCABRN CNC(=O)CN1CC[C@]12CCN(C(=O)c1cccn1C)C2 ZINC000096076014 185090376 /nfs/dbraw/zinc/09/03/76/185090376.db2.gz IQJZRVHKVGLLIL-HNNXBMFYSA-N 0 0 290.367 0.062 40 0 CCABRN CC(=O)N1CCO[C@@H]2CCN(Cc3nccn3C)CC[C@@H]21 ZINC000096082295 185092527 /nfs/dbraw/zinc/09/25/27/185092527.db2.gz MKEJJHCZKRUGQL-UONOGXRCSA-N 0 0 292.383 0.632 40 0 CCABRN CC(C)NC(=O)[C@H]1C[C@@H]2CN(Cc3cnn(C)c3)C[C@H]1O2 ZINC000096083579 185093214 /nfs/dbraw/zinc/09/32/14/185093214.db2.gz GNYNLAHLXMIANI-HZSPNIEDSA-N 0 0 292.383 0.534 40 0 CCABRN CN1C(=O)C2(CCN(C(=O)CO)CC2)[C@H]1c1ccccc1 ZINC000096080442 349617950 /nfs/dbraw/zinc/61/79/50/349617950.db2.gz GXMGCKYHROHPFY-CQSZACIVSA-N 0 0 288.347 0.801 40 0 CCABRN CN(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O ZINC000001592023 282158453 /nfs/dbraw/zinc/15/84/53/282158453.db2.gz CVJWLOLCAFRDJX-UHFFFAOYSA-N 0 0 254.267 0.089 40 0 CCABRN CCOC(=O)C1(NC(=O)OC(C)(C)C)CC(O)C1 ZINC000113515505 349815883 /nfs/dbraw/zinc/81/58/83/349815883.db2.gz YCSWTNOOIHXDLP-UHFFFAOYSA-N 0 0 259.302 0.968 40 0 CCABRN Cc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(N)=O)S2 ZINC000027028192 282365673 /nfs/dbraw/zinc/36/56/73/282365673.db2.gz TTZGNYBGCUGRKJ-ZJUUUORDSA-N 0 0 275.337 0.831 40 0 CCABRN COc1cc(OC)c(OC)cc1C[C@H]([NH3+])C(=O)[O-] ZINC000002576288 169812358 /nfs/dbraw/zinc/81/23/58/169812358.db2.gz UDNVWGVLPKFPLE-QMMMGPOBSA-N 0 0 255.270 0.667 40 0 biogenic CCABRN COc1ccc(OC)c(NC(=O)[C@@H]2CCC(=O)N2)c1 ZINC000067849204 136774567 /nfs/dbraw/zinc/77/45/67/136774567.db2.gz SUKPNLOYYLTMEN-VIFPVBQESA-N 0 0 264.281 0.921 40 0 CCABRN O=C(NCCc1ccccn1)C(=O)NC1CCCC1 ZINC000339310935 215086965 /nfs/dbraw/zinc/08/69/65/215086965.db2.gz DKAGWUUTHOBOMH-UHFFFAOYSA-N 0 0 261.325 0.799 40 0 CCABRN CCOC(=O)[C@H](C(=O)CC)[C@H](COC)C(=O)OC ZINC000001707732 347960618 /nfs/dbraw/zinc/96/06/18/347960618.db2.gz QAADXHVYOIUFQV-WPRPVWTQSA-N 0 0 260.286 0.580 40 0 CCABRN O=c1oc(-c2ccc(O)cc2)nn1CN1CCOCC1 ZINC000001717612 347961651 /nfs/dbraw/zinc/96/16/51/347961651.db2.gz KUVSIJNBIJIRPM-UHFFFAOYSA-N 0 0 277.280 0.499 40 0 CCABRN Cc1cc(C)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1 ZINC000000558143 347950740 /nfs/dbraw/zinc/95/07/40/347950740.db2.gz ZSHKZEUKSFLIOI-UHFFFAOYSA-N 0 0 290.352 0.954 40 0 CCABRN CCN(CC)C(=O)C(=O)NCc1ccc2c(c1)OCO2 ZINC000004476046 347994945 /nfs/dbraw/zinc/99/49/45/347994945.db2.gz QYFVWZLFPGNABM-UHFFFAOYSA-N 0 0 278.308 0.900 40 0 CCABRN O=S1(=O)C[C@@H]2OC(=S)N(c3ccccc3)[C@@H]2C1 ZINC000005390968 348001249 /nfs/dbraw/zinc/00/12/49/348001249.db2.gz JRDKHEGTYNJBNI-ZJUUUORDSA-N 0 0 269.347 0.974 40 0 CCABRN CC(C)OCCCNC(=O)C(=O)NCCCCCO ZINC000006328087 348004183 /nfs/dbraw/zinc/00/41/83/348004183.db2.gz VLWYMQMRLOOYHL-UHFFFAOYSA-N 0 0 274.361 0.197 40 0 CCABRN COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)c(OC)c1 ZINC000008114982 348010795 /nfs/dbraw/zinc/01/07/95/348010795.db2.gz SUOOWZOHGXQIPZ-UITAMQMPSA-N 0 0 275.264 0.806 40 0 CCABRN COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1OC ZINC000008163739 348011315 /nfs/dbraw/zinc/01/13/15/348011315.db2.gz VOVFIGUEFPCINZ-UITAMQMPSA-N 0 0 275.264 0.806 40 0 CCABRN CCOC(=O)c1cc(C)nc(N2CCOCC2)n1 ZINC000009225255 348013587 /nfs/dbraw/zinc/01/35/87/348013587.db2.gz DNCTVZJKODXQID-UHFFFAOYSA-N 0 0 251.286 0.798 40 0 CCABRN C=Cn1nnc(NC(=O)c2ccc3c(c2)OCO3)n1 ZINC000010119618 348014894 /nfs/dbraw/zinc/01/48/94/348014894.db2.gz QSUDCNUCVXFJIQ-UHFFFAOYSA-N 0 0 259.225 0.755 40 0 CCABRN CC(=O)c1ccc(N[C@@H]2C[C@@H](O)[C@@H](O)CO2)cc1 ZINC000013116855 348024978 /nfs/dbraw/zinc/02/49/78/348024978.db2.gz SQBWBPBOWMPMLI-AGIUHOORSA-N 0 0 251.282 0.769 40 0 CCABRN CNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O ZINC000013580396 348027442 /nfs/dbraw/zinc/02/74/42/348027442.db2.gz RFLNBMAMWNTZNY-UHFFFAOYSA-N 0 0 268.338 0.758 40 0 CCABRN C[C@@H]1CCCC[C@@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496168 348063798 /nfs/dbraw/zinc/06/37/98/348063798.db2.gz GKHUOBDFRYDDAG-PWSUYJOCSA-N 0 0 286.397 0.883 40 0 CCABRN CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC ZINC000019936687 348073735 /nfs/dbraw/zinc/07/37/35/348073735.db2.gz WEATWEXUQVMKNO-UHFFFAOYSA-N 0 0 270.310 0.913 40 0 CCABRN CC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000020058793 348077188 /nfs/dbraw/zinc/07/71/88/348077188.db2.gz MCSARUKOYIMDPS-UHFFFAOYSA-N 0 0 286.335 0.587 40 0 CCABRN CC1(C)OC[C@H]([C@@H](O)[C@H](O)[C@@H]2COC(C)(C)O2)O1 ZINC000016082581 348043984 /nfs/dbraw/zinc/04/39/84/348043984.db2.gz ODYBCPSCYHAGHA-UTINFBMNSA-N 0 0 262.302 0.011 40 0 CCABRN COC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O ZINC000016454942 348048396 /nfs/dbraw/zinc/04/83/96/348048396.db2.gz TUBPEXYLNVFUNP-ZDUSSCGKSA-N 0 0 280.255 0.766 40 0 CCABRN CCOC(=O)C(=O)Cc1nc2ccccc2[nH]c1=O ZINC000017060326 348052923 /nfs/dbraw/zinc/05/29/23/348052923.db2.gz WEIUKTOQZMJDMX-UHFFFAOYSA-N 0 0 260.249 0.598 40 0 CCABRN O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1Nc1ccccc1 ZINC000017969894 348055960 /nfs/dbraw/zinc/05/59/60/348055960.db2.gz CJZDDUFLNSBBTF-BKUVIOGVSA-N 0 0 256.261 0.952 40 0 CCABRN [NH3+][C@@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000018077829 348056185 /nfs/dbraw/zinc/05/61/85/348056185.db2.gz YUSIKYGFPXZCTH-VHSXEESVSA-N 0 0 294.332 0.464 40 0 CCABRN C[C@H](C(N)=O)n1nc(-c2cccs2)cc(N)c1=O ZINC000019077504 348058135 /nfs/dbraw/zinc/05/81/35/348058135.db2.gz LJKRVEGANCVWIR-ZCFIWIBFSA-N 0 0 264.310 0.600 40 0 CCABRN Cc1ccn(C[C@H](C)C(=O)N2CCS(=O)(=O)CC2)n1 ZINC000019237964 348058694 /nfs/dbraw/zinc/05/86/94/348058694.db2.gz UNVLNEYDGOTZNA-JTQLQIEISA-N 0 0 285.369 0.085 40 0 CCABRN Nc1nonc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000019342194 348060265 /nfs/dbraw/zinc/06/02/65/348060265.db2.gz ZCEATCCUVGEEPV-VIFPVBQESA-N 0 0 291.311 0.812 40 0 CCABRN O=C(COc1ccccc1F)NCCN1CCOCC1 ZINC000027772764 348102287 /nfs/dbraw/zinc/10/22/87/348102287.db2.gz CQCMXLQLGNUWFF-UHFFFAOYSA-N 0 0 282.315 0.653 40 0 CCABRN Cc1c(NC(=O)Cc2ccc(-n3cnnn3)cc2)cnn1C ZINC000028236044 348105536 /nfs/dbraw/zinc/10/55/36/348105536.db2.gz ZYASLYMRGQSGJS-UHFFFAOYSA-N 0 0 297.322 0.885 40 0 CCABRN O=C(CCC(=O)N1CCOCC1)Nc1cccnc1 ZINC000047465262 348377078 /nfs/dbraw/zinc/37/70/78/348377078.db2.gz PLBIDBNNNTXOTH-UHFFFAOYSA-N 0 0 263.297 0.659 40 0 CCABRN CCOC(=O)c1c(F)ccc(S(N)(=O)=O)c1F ZINC000064192067 348697774 /nfs/dbraw/zinc/69/77/74/348697774.db2.gz IOHAYHVMHAVKKA-UHFFFAOYSA-N 0 0 265.237 0.789 40 0 CCABRN CC[C@H](C)NC(=O)CNS(=O)(=O)c1ccccc1 ZINC000070236765 348879731 /nfs/dbraw/zinc/87/97/31/348879731.db2.gz XLQCOMAZZSHUJJ-JTQLQIEISA-N 0 0 270.354 0.880 40 0 CCABRN COC[C@@](C)(O)CNS(=O)(=O)/C=C/c1ccccc1 ZINC000070644034 348894357 /nfs/dbraw/zinc/89/43/57/348894357.db2.gz FKQYPMDXBBNCQY-XEHSLEBBSA-N 0 0 285.365 0.974 40 0 CCABRN CNC(=O)c1cccc([C@@H]2CN(C)CCN2C(C)=O)c1 ZINC000072366543 348920743 /nfs/dbraw/zinc/92/07/43/348920743.db2.gz IVOABUJUHBSZPR-AWEZNQCLSA-N 0 0 275.352 0.881 40 0 CCABRN CCCCC(=O)N(CC(=O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000032641249 282634067 /nfs/dbraw/zinc/63/40/67/282634067.db2.gz KZNWRXXUWDKYRW-SNVBAGLBSA-N 0 0 291.369 0.365 40 0 CCABRN O=C(C1CCOCC1)N1CCC[C@@]2(CCNC2=O)CC1 ZINC000108526835 186221244 /nfs/dbraw/zinc/22/12/44/186221244.db2.gz VNIMOVTURFUYFE-OAHLLOKOSA-N 0 0 280.368 0.932 40 0 CCABRN CC(=O)OC[C@H](C)CCn1cnc2cnc(N)nc21 ZINC000198515951 351922105 /nfs/dbraw/zinc/92/21/05/351922105.db2.gz WLIKFWINNMJBFJ-MRVPVSSYSA-N 0 0 263.301 0.998 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2Nc1ccccc1 ZINC000217420151 351947647 /nfs/dbraw/zinc/94/76/47/351947647.db2.gz YOPZKCJVLLCNBF-ZJUUUORDSA-N 0 0 283.378 0.369 40 0 CCABRN Cc1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1N ZINC000217416886 351948029 /nfs/dbraw/zinc/94/80/29/351948029.db2.gz SPERGAAPXBAMAQ-GHMZBOCLSA-N 0 0 256.327 0.147 40 0 CCABRN O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1Nc1ccccc1 ZINC000217419810 351948066 /nfs/dbraw/zinc/94/80/66/351948066.db2.gz WVYYYMLJWFLSNH-VHSXEESVSA-N 0 0 267.310 0.204 40 0 CCABRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218249027 351956082 /nfs/dbraw/zinc/95/60/82/351956082.db2.gz OJHIAMYBXQIIKY-WZRBSPASSA-N 0 0 283.349 0.535 40 0 CCABRN CSc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218769257 351962016 /nfs/dbraw/zinc/96/20/16/351962016.db2.gz HRJHZOGIXKFYHV-POYBYMJQSA-N 0 0 257.315 0.122 40 0 CCABRN CN(C)C(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000222543422 351983225 /nfs/dbraw/zinc/98/32/25/351983225.db2.gz WAZAPSKKBUZANI-LLVKDONJSA-N 0 0 270.354 0.707 40 0 CCABRN COC(=O)/C=C/c1ncn(C)c1C[C@@H](O)C(C)(C)O ZINC000225404245 352003869 /nfs/dbraw/zinc/00/38/69/352003869.db2.gz HKSAAHVGSJQFHP-MVIFTORASA-N 0 0 268.313 0.281 40 0 biogenic,in-vitro CCABRN Cc1nc(SCCNC(=O)c2cnn(C)c2)n[nH]1 ZINC000225888112 352016580 /nfs/dbraw/zinc/01/65/80/352016580.db2.gz DLFQDIWQSHHIPA-UHFFFAOYSA-N 0 0 266.330 0.369 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2scnc2C)Cc2cncn21 ZINC000248073475 352431492 /nfs/dbraw/zinc/43/14/92/352431492.db2.gz ZCQNZKGFMZTZMX-NSHDSACASA-N 0 0 291.380 0.951 40 0 CCABRN Cn1ncc2c1ncn(C[C@@H](O)C(F)(F)F)c2=O ZINC000330367145 354331652 /nfs/dbraw/zinc/33/16/52/354331652.db2.gz OADYQHYDWBOJMK-ZCFIWIBFSA-N 0 0 262.191 0.053 40 0 CCABRN CCCCS[C@H]1CS(=O)(=O)C[C@H]1NC=O ZINC000217407351 535342374 /nfs/dbraw/zinc/34/23/74/535342374.db2.gz FQHYXCGGGGTMLQ-BDAKNGLRSA-N 0 0 251.373 0.431 40 0 CCABRN CCCS(=O)(=O)N1CC2(C1)C[C@H](OC)CCO2 ZINC000575404912 359043904 /nfs/dbraw/zinc/04/39/04/359043904.db2.gz PNHPHGRTSAXFIU-SNVBAGLBSA-N 0 0 263.359 0.606 40 0 CCABRN CO[C@H]1CN(C(=O)c2cc(F)ccc2F)C[C@@H]1CC(N)=O ZINC000585278561 359259260 /nfs/dbraw/zinc/25/92/60/359259260.db2.gz PCRYGZLKEIQKQM-UFBFGSQYSA-N 0 0 298.289 0.927 40 0 CCABRN O=C(C[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1O)N1CCCC1 ZINC000585277401 359259345 /nfs/dbraw/zinc/25/93/45/359259345.db2.gz WBHANMHBVZZIOW-RYUDHWBXSA-N 0 0 278.356 0.215 40 0 CCABRN CO[C@@]1(CCC(N)=O)CCCN(Cc2cc[nH]n2)C1 ZINC000585277713 359259594 /nfs/dbraw/zinc/25/95/94/359259594.db2.gz XGCQKBDQOFACOM-CYBMUJFWSA-N 0 0 266.345 0.656 40 0 CCABRN CC(=O)N1CCOC[C@](O)(COc2cccc(F)c2)C1 ZINC000585269154 359254982 /nfs/dbraw/zinc/25/49/82/359254982.db2.gz KUUKLNSEXWUUJX-AWEZNQCLSA-N 0 0 283.299 0.814 40 0 CCABRN O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)C1CCC(F)(F)CC1 ZINC000585283514 359260434 /nfs/dbraw/zinc/26/04/34/359260434.db2.gz BIACTIFNSRNLIG-MXWKQRLJSA-N 0 0 293.310 0.296 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2ccncc2)[C@@H]1O ZINC000585286964 359260544 /nfs/dbraw/zinc/26/05/44/359260544.db2.gz PHGPCPNMCWQOQN-GKTSYKONSA-N 0 0 292.335 0.328 40 0 CCABRN CC1(C)C[C@H]2[C@H](CCCN2C(=O)CC[C@@H]([NH3+])C(=O)[O-])O1 ZINC000585285615 359260618 /nfs/dbraw/zinc/26/06/18/359260618.db2.gz PNNYLFHSSKMOCD-VWYCJHECSA-N 0 0 284.356 0.737 40 0 CCABRN CCc1[nH]nc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)c1C ZINC000585285395 359260712 /nfs/dbraw/zinc/26/07/12/359260712.db2.gz BSAPZBMDCOJJSS-WZRBSPASSA-N 0 0 297.355 0.127 40 0 CCABRN CO[C@@H]1COC[C@@H](CNC(=O)CCc2ccccc2)[C@@H]1O ZINC000585286233 359260876 /nfs/dbraw/zinc/26/08/76/359260876.db2.gz JYVCQANWRJKUMH-FMKPAKJESA-N 0 0 293.363 0.758 40 0 CCABRN O=C([C@@H]1COc2ccccc2O1)N1CCC(O)CC1 ZINC000035110791 296060683 /nfs/dbraw/zinc/06/06/83/296060683.db2.gz DBVPLCDMCFMLNT-ZDUSSCGKSA-N 0 0 263.293 0.810 40 0 CCABRN O=C(NC1CC(F)(F)C1)[C@H]1CNCc2ccnn21 ZINC000306135505 283915679 /nfs/dbraw/zinc/91/56/79/283915679.db2.gz OTIPYUJSSOUDOB-SECBINFHSA-N 0 0 256.256 0.441 40 0 CCABRN O=C([C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2)N1CCOCC1 ZINC000005351995 296158475 /nfs/dbraw/zinc/15/84/75/296158475.db2.gz DWLRZISKCWYDBW-XXFSISAASA-N 0 0 251.282 0.043 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccoc2C)Cc2ccnn21 ZINC000248007769 189944063 /nfs/dbraw/zinc/94/40/63/189944063.db2.gz HRWRPKWIFGBFIL-LBPRGKRZSA-N 0 0 288.307 0.728 40 0 CCABRN CCS(=O)(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1 ZINC000257205783 190011182 /nfs/dbraw/zinc/01/11/82/190011182.db2.gz BANRASLDEXPYOM-CYBMUJFWSA-N 0 0 299.396 0.304 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CN(Cc3cc[nH]n3)CCO2)n1 ZINC000257210814 190011929 /nfs/dbraw/zinc/01/19/29/190011929.db2.gz BWHYMZXLYRAKNF-NSHDSACASA-N 0 0 275.312 0.787 40 0 CCABRN COc1cccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1 ZINC000257208764 190012069 /nfs/dbraw/zinc/01/20/69/190012069.db2.gz BNNAKCGBBXDICK-JHJVBQTASA-N 0 0 265.309 0.699 40 0 CCABRN Nc1nccnc1C[C@H]1CCCN(C(=O)c2cccnn2)C1 ZINC000257228516 190016376 /nfs/dbraw/zinc/01/63/76/190016376.db2.gz FUDYAFJIOQBSSH-LLVKDONJSA-N 0 0 298.350 0.944 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@H](Cc2cc[nH]n2)C1 ZINC000257254294 190020698 /nfs/dbraw/zinc/02/06/98/190020698.db2.gz KCMQLSVYSUGSKP-SNVBAGLBSA-N 0 0 295.368 0.776 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)c2cc(C)on2)[C@H]1O ZINC000257255394 190020821 /nfs/dbraw/zinc/02/08/21/190020821.db2.gz KHHHLPFDMSCTST-FBIMIBRVSA-N 0 0 254.286 0.641 40 0 CCABRN COCCC(=O)N1CCO[C@@H](c2nccc(C)n2)C1 ZINC000257239015 190017655 /nfs/dbraw/zinc/01/76/55/190017655.db2.gz HNNYCMKQWCXMNG-LLVKDONJSA-N 0 0 265.313 0.721 40 0 CCABRN CCCCc1nc(CN2C[C@@H](O)[C@H](NC(C)=O)C2)c[nH]1 ZINC000257238710 190017816 /nfs/dbraw/zinc/01/78/16/190017816.db2.gz HMELFEVUOBDKQJ-CHWSQXEVSA-N 0 0 280.372 0.434 40 0 CCABRN O=C(CCN1CCCC1=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257238571 190017847 /nfs/dbraw/zinc/01/78/47/190017847.db2.gz HLPXBPDJFMUUHH-WFASDCNBSA-N 0 0 296.367 0.141 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCN(C(=O)CN2CCCC2=O)C1 ZINC000257267973 190023947 /nfs/dbraw/zinc/02/39/47/190023947.db2.gz MJTAAEOLEIXQBV-LLVKDONJSA-N 0 0 276.340 0.656 40 0 CCABRN O=C(CCCn1cccn1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257258846 190021643 /nfs/dbraw/zinc/02/16/43/190021643.db2.gz KVTMSBVNRCYNNM-JSGCOSHPSA-N 0 0 279.340 0.416 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccn(C)n2)[C@H]1O ZINC000257259958 190022461 /nfs/dbraw/zinc/02/24/61/190022461.db2.gz LAUAPKGSBSAWDW-JHJVBQTASA-N 0 0 281.356 0.811 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)CCc2cccnc2)CCO1 ZINC000257287208 190026869 /nfs/dbraw/zinc/02/68/69/190026869.db2.gz POYCMHZGGIQZIT-HNNXBMFYSA-N 0 0 291.351 0.378 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)=O)CCN1Cc1ccccc1 ZINC000257305187 190031508 /nfs/dbraw/zinc/03/15/08/190031508.db2.gz SOTSKGFDAASGAS-AWEZNQCLSA-N 0 0 275.352 0.465 40 0 CCABRN CCOCC(=O)N1CCO[C@@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257311402 190031872 /nfs/dbraw/zinc/03/18/72/190031872.db2.gz UJGVKBFAZDFZAC-SNVBAGLBSA-N 0 0 281.312 0.427 40 0 CCABRN Cn1nccc1C(=O)N1CCO[C@H](c2cnccn2)C1 ZINC000257341044 190037028 /nfs/dbraw/zinc/03/70/28/190037028.db2.gz ZIPQMGQTQAOCIX-LBPRGKRZSA-N 0 0 273.296 0.424 40 0 CCABRN COCCC(=O)N[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O ZINC000257211558 284847204 /nfs/dbraw/zinc/84/72/04/284847204.db2.gz BZIHTFJMCSNSKD-PZTHBURQSA-N 0 0 292.335 0.514 40 0 CCABRN O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1O ZINC000217415455 296397785 /nfs/dbraw/zinc/39/77/85/296397785.db2.gz NUVUTJQEYSAZIO-CBAPKCEASA-N 0 0 268.294 0.087 40 0 CCABRN CCCCN[C@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 ZINC000019319137 388792121 /nfs/dbraw/zinc/79/21/21/388792121.db2.gz HZQWEUCVKYKBEV-CYBMUJFWSA-N 0 0 284.408 0.414 40 0 CCABRN CSc1nc2ccccc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004824379 388760313 /nfs/dbraw/zinc/76/03/13/388760313.db2.gz NTVCUHNVJVZSRA-WHOHXGKFSA-N 0 0 296.348 0.370 40 0 CCABRN C[C@@H]1CCCN(C(=O)Cn2ncc3cccn3c2=O)C1 ZINC000012156223 388779045 /nfs/dbraw/zinc/77/90/45/388779045.db2.gz ISXUVMPTAJEDSL-LLVKDONJSA-N 0 0 274.324 0.755 40 0 CCABRN [NH3+][C@@H](Cc1ccc(N2CCOCC2)cc1)C(=O)[O-] ZINC000044284257 388870474 /nfs/dbraw/zinc/87/04/74/388870474.db2.gz BKFTZFXJLYAYLN-LBPRGKRZSA-N 0 0 250.298 0.478 40 0 CCABRN COCC(=O)NCc1cccc(CN2CCOCC2)c1 ZINC000048795662 388904802 /nfs/dbraw/zinc/90/48/02/388904802.db2.gz RSQNLGXCJAMYSK-UHFFFAOYSA-N 0 0 278.352 0.781 40 0 CCABRN O=C(NC1CCCC1)[C@@H]1CN(c2ncccn2)CCO1 ZINC000072379298 388961663 /nfs/dbraw/zinc/96/16/63/388961663.db2.gz RHYBSBRGPZGWBG-LBPRGKRZSA-N 0 0 276.340 0.741 40 0 CCABRN COCC[NH2+]Cc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000062716908 388938651 /nfs/dbraw/zinc/93/86/51/388938651.db2.gz ULWMRBHQFWWGIT-UHFFFAOYSA-N 0 0 269.297 0.895 40 0 CCABRN CS(=O)(=O)N1Cc2nccn2C[C@H](COCC2CC2)C1 ZINC000096187930 389047839 /nfs/dbraw/zinc/04/78/39/389047839.db2.gz ZJVQJTNDLVEHGY-LBPRGKRZSA-N 0 0 299.396 0.701 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccoc3)C[C@@H]2N1C ZINC000096182498 389048251 /nfs/dbraw/zinc/04/82/51/389048251.db2.gz DMMMBUGNZZQROF-UTUOFQBUSA-N 0 0 277.324 0.170 40 0 CCABRN Cc1oncc1C(=O)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096182382 389048329 /nfs/dbraw/zinc/04/83/29/389048329.db2.gz UYNOQNUNIQRQNK-TXEJJXNPSA-N 0 0 299.334 0.981 40 0 CCABRN CC(=O)N1CCn2c(ncc2C(=O)NC(C)C)C1 ZINC000096198662 389050221 /nfs/dbraw/zinc/05/02/21/389050221.db2.gz UASHHWKNOGRCGC-UHFFFAOYSA-N 0 0 250.302 0.383 40 0 CCABRN CCOCC(=O)N1Cc2cnn(C)c2[C@@H](COC)C1 ZINC000096198228 389050773 /nfs/dbraw/zinc/05/07/73/389050773.db2.gz DUNQUEQGDYQVSI-LLVKDONJSA-N 0 0 267.329 0.529 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2 ZINC000096201494 389051698 /nfs/dbraw/zinc/05/16/98/389051698.db2.gz DYCBVZWUVUWXFV-SNVBAGLBSA-N 0 0 277.324 0.524 40 0 CCABRN NC(=O)N1CCOC[C@]2(CCN(Cc3nccs3)C2)C1 ZINC000096202230 389051747 /nfs/dbraw/zinc/05/17/47/389051747.db2.gz KKQPVXVSLWIURF-ZDUSSCGKSA-N 0 0 296.396 0.746 40 0 CCABRN CCN1CC(=O)NC[C@]12CCN(c1ncc(C)cn1)C2 ZINC000096238261 389055031 /nfs/dbraw/zinc/05/50/31/389055031.db2.gz UTJVEIOXNZCSOK-AWEZNQCLSA-N 0 0 275.356 0.186 40 0 CCABRN COCCN1C[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1=O ZINC000096244993 389056317 /nfs/dbraw/zinc/05/63/17/389056317.db2.gz KSPNDIDXMUKMDI-MNOVXSKESA-N 0 0 277.324 0.192 40 0 CCABRN COCCN1CCO[C@H]2CN(Cc3cccc(C)n3)C[C@H]21 ZINC000096246449 389056409 /nfs/dbraw/zinc/05/64/09/389056409.db2.gz SIRAYGZCSIOYAL-CVEARBPZSA-N 0 0 291.395 0.921 40 0 CCABRN CNC(=O)CN1CCc2c(c(COCC3CC3)nn2C)C1 ZINC000096259810 389058074 /nfs/dbraw/zinc/05/80/74/389058074.db2.gz SRLMYUJCBCCMAE-UHFFFAOYSA-N 0 0 292.383 0.451 40 0 CCABRN Cc1ccc2nc(C3CCN(C(=O)CO)CC3)nn2c1 ZINC000096260704 389058276 /nfs/dbraw/zinc/05/82/76/389058276.db2.gz BICGFRDJCZXMRU-UHFFFAOYSA-N 0 0 274.324 0.736 40 0 CCABRN CC(C)(C)OC(=O)NC1CCN(c2n[nH]c(N)n2)CC1 ZINC000096516068 389062655 /nfs/dbraw/zinc/06/26/55/389062655.db2.gz CLKSQDBSAWMZFX-UHFFFAOYSA-N 0 0 282.348 0.880 40 0 CCABRN CCS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@@H](CO)O1 ZINC000096531773 389065292 /nfs/dbraw/zinc/06/52/92/389065292.db2.gz VPAXKCPBZLDHCA-CHWSQXEVSA-N 0 0 286.349 0.682 40 0 CCABRN CC(=O)C(C(=O)NCc1ccccn1)=C1NCCCN1 ZINC000103594069 389078664 /nfs/dbraw/zinc/07/86/64/389078664.db2.gz YVSPTQWAMDZYTK-BENRWUELSA-N 0 0 274.324 0.922 40 0 CCABRN CN(C)C(=O)C[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21 ZINC000096040827 389043976 /nfs/dbraw/zinc/04/39/76/389043976.db2.gz HLDDBJMITZPQLE-UPJWGTAASA-N 0 0 290.367 0.654 40 0 CCABRN Cc1cnc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cn1 ZINC000108528365 389098241 /nfs/dbraw/zinc/09/82/41/389098241.db2.gz OAFTVCOVTLBXNU-STQMWFEESA-N 0 0 276.340 0.330 40 0 CCABRN COCCCNC(=O)C(=O)NCc1cccc(C)c1 ZINC000242560584 389201970 /nfs/dbraw/zinc/20/19/70/389201970.db2.gz CEHXMAJOYCPIQE-UHFFFAOYSA-N 0 0 264.325 0.764 40 0 CCABRN CC(C)S(=O)(=O)N1CCN2[C@H](CN(C)CC2(C)C)C1 ZINC000253399490 389267921 /nfs/dbraw/zinc/26/79/21/389267921.db2.gz JMSAQAWYVONTFJ-GFCCVEGCSA-N 0 0 289.445 0.435 40 0 biogenic,in-vitro CCABRN CN1C(=O)c2ccccc2O[C@H]2CN(S(C)(=O)=O)C[C@H]21 ZINC000514290357 390466679 /nfs/dbraw/zinc/46/66/79/390466679.db2.gz YMNCQHNAZKTVCP-PWSUYJOCSA-N 0 0 296.348 0.163 40 0 biogenic,in-vitro CCABRN CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1 ZINC000266052541 131676135 /nfs/dbraw/zinc/67/61/35/131676135.db2.gz HIMBNYXSHQNLGW-UHFFFAOYSA-N 0 0 251.290 0.153 40 0 CCABRN COC(=O)CN1CCO[C@@H](COc2ccccc2OC)C1 ZINC000217490550 397434444 /nfs/dbraw/zinc/43/44/44/397434444.db2.gz URJUACRLYMSTOY-GFCCVEGCSA-N 0 0 295.335 0.948 40 0 CCABRN CCOC(=O)[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218011062 285958679 /nfs/dbraw/zinc/95/86/79/285958679.db2.gz YOIZTBSOSVVTPG-MDZLAQPJSA-N 0 0 283.349 0.458 40 0 CCABRN Cc1c2ccccc2nc(CS(C)(=O)=O)[n+]1[O-] ZINC000004744247 170009504 /nfs/dbraw/zinc/00/95/04/170009504.db2.gz HWLMOWBQFZLOJT-UHFFFAOYSA-N 0 0 252.295 0.721 40 0 CCABRN CCn1c(CCNC(=O)N2CCOCC2)nnc1SC ZINC000005001741 170052882 /nfs/dbraw/zinc/05/28/82/170052882.db2.gz YZEWKVCYWROTGX-UHFFFAOYSA-N 0 0 299.400 0.604 40 0 CCABRN CCOC(=O)[C@@H]1NC(=O)[C@H](C(=O)OCC)[C@H]1C(C)C ZINC000005124389 170068289 /nfs/dbraw/zinc/06/82/89/170068289.db2.gz ZBEUZDNADGQUJO-OPRDCNLKSA-N 0 0 271.313 0.499 40 0 CCABRN OCCN(CCO)Cc1nnc2ccc3ccccc3n21 ZINC000005338615 170087487 /nfs/dbraw/zinc/08/74/87/170087487.db2.gz VZZBMESSIGLJLO-UHFFFAOYSA-N 0 0 286.335 0.669 40 0 CCABRN CNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000005510408 170105906 /nfs/dbraw/zinc/10/59/06/170105906.db2.gz WSPHPEDXGNKLES-UHFFFAOYSA-N 0 0 266.297 0.109 40 0 CCABRN CN(C)S(=O)(=O)n1cnc2c1nc[nH]c2=S ZINC000005525008 170108076 /nfs/dbraw/zinc/10/80/76/170108076.db2.gz HSUISWHEOQVNIJ-UHFFFAOYSA-N 0 0 259.316 0.143 40 0 CCABRN CCS[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2cncnc21 ZINC000005743323 170136143 /nfs/dbraw/zinc/13/61/43/170136143.db2.gz HRCCURJNTUXVFQ-GMOBBJLQSA-N 0 0 296.352 0.199 40 0 CCABRN CCOC(=O)c1c(N)c(C(=O)c2ccccc2)[nH]c1NN ZINC000006265565 170186798 /nfs/dbraw/zinc/18/67/98/170186798.db2.gz SITCXSJRURQRRG-NSHDSACASA-N 0 0 288.307 0.099 40 0 CCABRN CCc1nnc(NC(=O)CSc2nc(N)n[nH]2)s1 ZINC000006830254 170247303 /nfs/dbraw/zinc/24/73/03/170247303.db2.gz QZEHZFXFZNMYPJ-UHFFFAOYSA-N 0 0 285.358 0.532 40 0 CCABRN O=C1CN(S(=O)(=O)c2cc(F)ccc2F)CCN1 ZINC000008500018 170338527 /nfs/dbraw/zinc/33/85/27/170338527.db2.gz XKZOWAOOKLJFKC-UHFFFAOYSA-N 0 0 276.264 0.085 40 0 CCABRN CC(C)COC(=O)CN(C)c1ncc(C=O)cn1 ZINC000008731050 170351034 /nfs/dbraw/zinc/35/10/34/170351034.db2.gz HMQQHHDOVYTVJJ-UHFFFAOYSA-N 0 0 251.286 0.925 40 0 CCABRN C[C@@H](O)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000009915386 170390736 /nfs/dbraw/zinc/39/07/36/170390736.db2.gz XDWHSLKVRWVLGT-ZCFIWIBFSA-N 0 0 274.679 0.915 40 0 CCABRN COc1ccnc(Cn2ncc3cccn3c2=O)c1OC ZINC000012116002 170469484 /nfs/dbraw/zinc/46/94/84/170469484.db2.gz BMVRVUYSAKWQDK-UHFFFAOYSA-N 0 0 286.291 0.957 40 0 CCABRN Cn1nnnc1SC[C@@H](O)COc1ccccc1 ZINC000016363635 170694891 /nfs/dbraw/zinc/69/48/91/170694891.db2.gz IUJOKUSBCQAOGV-VIFPVBQESA-N 0 0 266.326 0.742 40 0 CCABRN Cc1c(C(=O)NCC(=O)NC(C)(C)C)cnn1C ZINC000019553451 170827311 /nfs/dbraw/zinc/82/73/11/170827311.db2.gz HCMAJEGBLBHGJD-UHFFFAOYSA-N 0 0 252.318 0.373 40 0 CCABRN COCC(=O)N1CC[C@H](c2cc3ncccc3c(=O)[nH]2)C1 ZINC000019592721 170829443 /nfs/dbraw/zinc/82/94/43/170829443.db2.gz PYLFDCFMOYSXDN-JTQLQIEISA-N 0 0 287.319 0.885 40 0 CCABRN COCCNC(=O)c1cc(OC)c(OC)cc1N ZINC000020155476 171038688 /nfs/dbraw/zinc/03/86/88/171038688.db2.gz WQEQSGMTPSBFDU-UHFFFAOYSA-N 0 0 254.286 0.662 40 0 CCABRN CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NC2CC2)cc1 ZINC000020245653 171098488 /nfs/dbraw/zinc/09/84/88/171098488.db2.gz BNKWPONIJGTGKB-UHFFFAOYSA-N 0 0 297.380 0.821 40 0 CCABRN CC(=O)c1ccc(OC[C@H](O)CN2CCOCC2)cc1 ZINC000020347348 171154715 /nfs/dbraw/zinc/15/47/15/171154715.db2.gz SSSRBUFYSWCOQT-CQSZACIVSA-N 0 0 279.336 0.961 40 0 aggregator CCABRN CCOC(=O)c1cnc(NC[C@@H]2CCCO2)[nH]c1=O ZINC000020636483 171268563 /nfs/dbraw/zinc/26/85/63/171268563.db2.gz OLGRZWBEDTUWES-QMMMGPOBSA-N 0 0 267.285 0.538 40 0 CCABRN O=C(CC1CC(=O)NC(=O)C1)C1=C(O)CCCC1 ZINC000024983060 171446011 /nfs/dbraw/zinc/44/60/11/171446011.db2.gz UTWJPBYXJXWANT-VIFPVBQESA-N 0 0 251.282 0.758 40 0 CCABRN O=C(Cn1nnc2ccccc21)NC[C@@H]1CCCO1 ZINC000028224689 171551626 /nfs/dbraw/zinc/55/16/26/171551626.db2.gz DEKUHFQOGBYDGI-JTQLQIEISA-N 0 0 260.297 0.727 40 0 CCABRN CC1(C)CCC[C@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO ZINC000035270658 172092850 /nfs/dbraw/zinc/09/28/50/172092850.db2.gz HUZKUSWQRONLOJ-AYRXBEOTSA-N 0 0 270.369 0.836 40 0 biogenic,in-vitro CCABRN O=C([O-])[C@H]1C[C@H](NC(=O)OCc2ccccc2)C[NH2+]1 ZINC000039952277 174177369 /nfs/dbraw/zinc/17/73/69/174177369.db2.gz VCZIKOUKWSDDIU-WDEREUQCSA-N 0 0 264.281 0.728 40 0 CCABRN Cc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000040168839 174199815 /nfs/dbraw/zinc/19/98/15/174199815.db2.gz KBJFNGBJRJDVJK-MNOVXSKESA-N 0 0 266.322 0.690 40 0 CCABRN Cc1ccnc([C@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000072348493 176373457 /nfs/dbraw/zinc/37/34/57/176373457.db2.gz GRVQWJNEJXJWKL-JTQLQIEISA-N 0 0 255.343 0.924 40 0 CCABRN Cc1nc([C@@H]2CCCN2CCO)ncc1C(N)=O ZINC000072351958 176374032 /nfs/dbraw/zinc/37/40/32/176374032.db2.gz OASJMJSLCFHPCJ-JTQLQIEISA-N 0 0 250.302 0.013 40 0 CCABRN Cn1ccnc1CNC(=O)[C@H]1CCN(c2ncccn2)C1 ZINC000072352824 176374555 /nfs/dbraw/zinc/37/45/55/176374555.db2.gz SMMLZUSQWHQZKA-NSHDSACASA-N 0 0 286.339 0.353 40 0 CCABRN Cc1nc([C@H]2CCCN2S(C)(=O)=O)cc(=O)[nH]1 ZINC000072357116 176376396 /nfs/dbraw/zinc/37/63/96/176376396.db2.gz HLJWDZKRQALDPR-SECBINFHSA-N 0 0 257.315 0.175 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H](Cn2cc(N)cn2)C1 ZINC000072361060 176376846 /nfs/dbraw/zinc/37/68/46/176376846.db2.gz HLSHEGJEEZROBW-VIFPVBQESA-N 0 0 258.347 0.137 40 0 CCABRN Cc1nc(C2CCN(C(=O)c3cnccn3)CC2)cc(=O)[nH]1 ZINC000072363953 176378722 /nfs/dbraw/zinc/37/87/22/176378722.db2.gz OZLJJBALWWYVFE-UHFFFAOYSA-N 0 0 299.334 0.888 40 0 CCABRN O=C(c1cnccn1)N1CCC[C@@H](CN2CCCC2=O)C1 ZINC000072368279 176383321 /nfs/dbraw/zinc/38/33/21/176383321.db2.gz OWULYAZRXYWGQI-LBPRGKRZSA-N 0 0 288.351 0.951 40 0 CCABRN CC(C)(C)NC(=O)Cn1nc(-c2cccnc2)oc1=O ZINC000072373554 176384797 /nfs/dbraw/zinc/38/47/97/176384797.db2.gz RIJJQXHKBUSPMB-UHFFFAOYSA-N 0 0 276.296 0.813 40 0 CCABRN CNC(=O)c1cc([C@H]2CCCN(C(C)=O)C2)n[nH]1 ZINC000072380444 176387319 /nfs/dbraw/zinc/38/73/19/176387319.db2.gz CJFSCCOXDPAOHK-VIFPVBQESA-N 0 0 250.302 0.495 40 0 CCABRN CC(=O)N1CCO[C@H](c2nccc(N(C)C)n2)C1 ZINC000072382325 176387947 /nfs/dbraw/zinc/38/79/47/176387947.db2.gz SCIXNMRJRXIIOH-JTQLQIEISA-N 0 0 250.302 0.462 40 0 CCABRN O=C(c1cnccn1)N1CCC[C@H]1c1cc(CCO)n[nH]1 ZINC000072385270 176390021 /nfs/dbraw/zinc/39/00/21/176390021.db2.gz JTFHFACWCNFPGA-ZDUSSCGKSA-N 0 0 287.323 0.712 40 0 CCABRN Cn1cc(CN2CCO[C@@H](c3cc(CCO)n[nH]3)C2)cn1 ZINC000072385818 176390243 /nfs/dbraw/zinc/39/02/43/176390243.db2.gz SYQFXHKOWOPXMT-CQSZACIVSA-N 0 0 291.355 0.252 40 0 CCABRN CN(C)c1nccc(C2CN(Cc3cnn(C)c3)C2)n1 ZINC000072385836 176390281 /nfs/dbraw/zinc/39/02/81/176390281.db2.gz ZBLCLGWPSFGPTI-UHFFFAOYSA-N 0 0 272.356 0.876 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@@H]2c2cc(CO)n[nH]2)n1 ZINC000072385786 176390365 /nfs/dbraw/zinc/39/03/65/176390365.db2.gz CTEXPYJTUTZGPJ-GFCCVEGCSA-N 0 0 275.312 0.613 40 0 CCABRN Cc1nccc([C@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1 ZINC000072385795 176390436 /nfs/dbraw/zinc/39/04/36/176390436.db2.gz ARWBMFPODKYBOM-CYBMUJFWSA-N 0 0 287.323 0.732 40 0 CCABRN Cc1nccc([C@@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1 ZINC000072385794 176390472 /nfs/dbraw/zinc/39/04/72/176390472.db2.gz ARWBMFPODKYBOM-ZDUSSCGKSA-N 0 0 287.323 0.732 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCN(C(=O)CCN2CCOCC2)C1 ZINC000072385900 176391004 /nfs/dbraw/zinc/39/10/04/176391004.db2.gz QKDZWNNQMMAZMR-ZDUSSCGKSA-N 0 0 292.383 0.756 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000072386097 176391078 /nfs/dbraw/zinc/39/10/78/176391078.db2.gz CUIMGQUWSQSHGB-NSHDSACASA-N 0 0 259.313 0.931 40 0 CCABRN Cn1cc(C(=O)N2CCO[C@@H](c3cc[nH]n3)C2)cn1 ZINC000072386008 176391146 /nfs/dbraw/zinc/39/11/46/176391146.db2.gz QEAYBWLGMKITBC-LLVKDONJSA-N 0 0 261.285 0.357 40 0 CCABRN COc1cc(CCC(=O)N2CCn3nc(C)nc3C2)on1 ZINC000072397757 176395342 /nfs/dbraw/zinc/39/53/42/176395342.db2.gz QYZGBCBXNULOIB-UHFFFAOYSA-N 0 0 291.311 0.558 40 0 CCABRN CC(C)NC(=O)Cn1nc(-c2ccco2)cc(N)c1=O ZINC000072398127 176396001 /nfs/dbraw/zinc/39/60/01/176396001.db2.gz ZHIIBURXQDCQCM-UHFFFAOYSA-N 0 0 276.296 0.610 40 0 CCABRN CN1CCO[C@H](CN2C(=O)c3ccccc3C2=O)C1 ZINC000076556598 177037521 /nfs/dbraw/zinc/03/75/21/177037521.db2.gz NHZJDZJAYXRLKH-JTQLQIEISA-N 0 0 260.293 0.613 40 0 CCABRN Cc1cnn(-c2ccncc2NC(=O)[C@@H]2COCCO2)c1 ZINC000179272612 544751555 /nfs/dbraw/zinc/75/15/55/544751555.db2.gz QGWDDKLOSMUKDB-ZDUSSCGKSA-N 0 0 288.307 0.930 40 0 CCABRN CC(C)n1nccc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257221473 276091632 /nfs/dbraw/zinc/09/16/32/276091632.db2.gz DPEFCUHJVODHGQ-RAIGVLPGSA-N 0 0 281.356 0.858 40 0 CCABRN CCC/C=C/C=C\[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO ZINC000104186566 276214194 /nfs/dbraw/zinc/21/41/94/276214194.db2.gz MPOXQBRZHHNMER-FSBHAYIJSA-N 0 0 254.326 0.818 40 0 CCABRN CC(=O)N[C@H]1CCN(Cc2cc(C)on2)CC[C@@H]1O ZINC000257254559 277059318 /nfs/dbraw/zinc/05/93/18/277059318.db2.gz KDQCBFVUEBASHK-STQMWFEESA-N 0 0 267.329 0.444 40 0 CCABRN COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000045958151 277081328 /nfs/dbraw/zinc/08/13/28/277081328.db2.gz AXRKITBZMOZFBS-SECBINFHSA-N 0 0 277.276 0.984 40 0 CCABRN CC(=O)OC[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O ZINC000104281516 277093460 /nfs/dbraw/zinc/09/34/60/277093460.db2.gz DOCCMIOGWPGCIS-DBIOUOCHSA-N 0 0 256.254 0.433 40 0 CCABRN CC(C)(C)OC(=O)N1Cc2ccnn2C[C@@H](O)C1 ZINC000306131153 277196507 /nfs/dbraw/zinc/19/65/07/277196507.db2.gz JXWHEDYCAWSYQE-JTQLQIEISA-N 0 0 253.302 0.995 40 0 CCABRN CC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000011823867 278043917 /nfs/dbraw/zinc/04/39/17/278043917.db2.gz QFLKXCWZTJGQKV-CYBMUJFWSA-N 0 0 262.309 0.976 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(Cc1nccn1C)CC2 ZINC000096070231 278047142 /nfs/dbraw/zinc/04/71/42/278047142.db2.gz DIHQFJPDFNXGHB-NSHDSACASA-N 0 0 278.356 0.290 40 0 CCABRN CC[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)N1 ZINC000000000686 280575473 /nfs/dbraw/zinc/57/54/73/280575473.db2.gz AGMMTXLNIQSRCG-SECBINFHSA-N 0 0 289.744 0.879 40 0 world CCABRN O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1O ZINC000217415538 304682905 /nfs/dbraw/zinc/68/29/05/304682905.db2.gz NUVUTJQEYSAZIO-VXNVDRBHSA-N 0 0 268.294 0.087 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2ccnn2C)n1 ZINC000257326982 301024713 /nfs/dbraw/zinc/02/47/13/301024713.db2.gz WZIRIMXAINFOMY-NSHDSACASA-N 0 0 275.312 0.665 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000217988859 301700167 /nfs/dbraw/zinc/70/01/67/301700167.db2.gz QSMLVMYYADFLRJ-JQWIXIFHSA-N 0 0 269.322 0.571 40 0 CCABRN Cc1ccccc1N1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000217412870 302104061 /nfs/dbraw/zinc/10/40/61/302104061.db2.gz CDZUEGZSSWYEKI-MWLCHTKSSA-N 0 0 266.322 0.690 40 0 CCABRN Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C1C1C=CC=CC=C1 ZINC000045070962 302893796 /nfs/dbraw/zinc/89/37/96/302893796.db2.gz ACWROOJBXBUYHQ-FUNVUKJBSA-N 0 0 269.304 0.929 40 0 CCABRN O=C(CC1CCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257213230 303573697 /nfs/dbraw/zinc/57/36/97/303573697.db2.gz CGRRAZRGGSOBHI-ZIAGYGMSSA-N 0 0 282.384 0.471 40 0 CCABRN COC(=O)[C@@H]1CS[C@H](C(F)(F)F)CC(=O)N1 ZINC000225806315 333182630 /nfs/dbraw/zinc/18/26/30/333182630.db2.gz QLXVWELDXDGHRC-WHFBIAKZSA-N 0 0 257.233 0.712 40 0 CCABRN Cc1ccc(CNC(=O)C(=O)NCCCCCO)cc1 ZINC000008372433 533973259 /nfs/dbraw/zinc/97/32/59/533973259.db2.gz IOKWAFGHLSOEIF-UHFFFAOYSA-N 0 0 278.352 0.890 40 0 CCABRN C[C@H](c1nnnn1C)S(=O)(=O)c1ccc(O)cc1 ZINC000188932493 526193734 /nfs/dbraw/zinc/19/37/34/526193734.db2.gz NSXNWUYLONOQTK-SSDOTTSWSA-N 0 0 268.298 0.451 40 0 CCABRN CCNc1cc(-c2ccccn2)nc(NCCCO)n1 ZINC000328962014 615451630 /nfs/dbraw/zinc/45/16/30/615451630.db2.gz BGOATNVMGVODFA-UHFFFAOYSA-N 0 0 273.340 0.609 40 0 CCABRN C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCN1CCOCC1 ZINC000170367665 230395120 /nfs/dbraw/zinc/39/51/20/230395120.db2.gz PNYYCUMPWNVFKM-QWHCGFSZSA-N 0 0 297.399 0.130 40 0 CCABRN CCOCC(=O)N1C[C@@H]2COC[C@H](c3nc(C)no3)[C@@H]2C1 ZINC000096040741 185069023 /nfs/dbraw/zinc/06/90/23/185069023.db2.gz SUGHJCMZXAWBSJ-UTUOFQBUSA-N 0 0 295.339 0.603 40 0 CCABRN CN(C)C(=O)N1CCc2c(nnn2C)[C@H]1COCC1CC1 ZINC000096045301 185072044 /nfs/dbraw/zinc/07/20/44/185072044.db2.gz UHYWMTNRXNCSFA-GFCCVEGCSA-N 0 0 293.371 0.823 40 0 CCABRN COCC(=O)N1CC[C@@]2(CC(=O)N(c3ccccn3)C2)C1 ZINC000096050816 185074806 /nfs/dbraw/zinc/07/48/06/185074806.db2.gz GRNWRMGMTYHAFQ-OAHLLOKOSA-N 0 0 289.335 0.683 40 0 CCABRN CN(C)C(=O)N1CCn2c(Cn3cccn3)cnc2C1 ZINC000096061824 185082644 /nfs/dbraw/zinc/08/26/44/185082644.db2.gz OGLTYNZEYYTTJA-UHFFFAOYSA-N 0 0 274.328 0.625 40 0 CCABRN Cn1cccc1C(=O)N1CC[C@H]([NH+](C)C)C[C@H]1C(=O)[O-] ZINC000096068945 185085514 /nfs/dbraw/zinc/08/55/14/185085514.db2.gz IRICEMHQXNCVOQ-JQWIXIFHSA-N 0 0 279.340 0.645 40 0 CCABRN O=C([O-])C[NH+]1CC2(C1)CCN(c1nccs1)C2 ZINC000096070943 185087574 /nfs/dbraw/zinc/08/75/74/185087574.db2.gz JRAUJAQHKOFOBZ-UHFFFAOYSA-N 0 0 253.327 0.740 40 0 CCABRN CS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1 ZINC000096094445 185096285 /nfs/dbraw/zinc/09/62/85/185096285.db2.gz VIFOFQYKLUNWBE-VHSXEESVSA-N 0 0 286.378 0.887 40 0 CCABRN COC[C@]12COC[C@H]1CN(S(=O)(=O)c1cccnc1)C2 ZINC000096108637 185099835 /nfs/dbraw/zinc/09/98/35/185099835.db2.gz LYHLYVBPDWXKQU-DGCLKSJQSA-N 0 0 298.364 0.365 40 0 CCABRN O=C(c1ccnnc1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 ZINC000096110671 185100785 /nfs/dbraw/zinc/10/07/85/185100785.db2.gz FPKYSNMYTOLPGW-STQMWFEESA-N 0 0 296.334 0.475 40 0 CCABRN CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NCC(C)C ZINC000096113111 185101155 /nfs/dbraw/zinc/10/11/55/185101155.db2.gz IWYOXIARYBTFJK-QWHCGFSZSA-N 0 0 281.400 0.748 40 0 biogenic,in-vitro CCABRN OC[C@H]1COCc2nn(CC3CCOCC3)cc21 ZINC000306143934 201846320 /nfs/dbraw/zinc/84/63/20/201846320.db2.gz YRENIZPODBGTSP-NSHDSACASA-N 0 0 252.314 0.916 40 0 CCABRN CC(C)[NH+]1CCN(c2ncc(C(=O)[O-])cn2)CC1 ZINC000096511724 136520997 /nfs/dbraw/zinc/52/09/97/136520997.db2.gz YGDLCHDQQXEHMP-UHFFFAOYSA-N 0 0 250.302 0.705 40 0 CCABRN COC(=O)C(C(=O)OC)[C@@](C)(Br)C(=O)OC ZINC000001577659 347957258 /nfs/dbraw/zinc/95/72/58/347957258.db2.gz BYBFHCSTOLZYNS-SECBINFHSA-N 0 0 297.101 0.275 40 0 CCABRN CCC(=O)O[C@H](C)CNC(=O)[C@@H](C)OC(=O)CC ZINC000001871164 347963267 /nfs/dbraw/zinc/96/32/67/347963267.db2.gz IEWDYQYUJMJRIA-RKDXNWHRSA-N 0 0 259.302 0.786 40 0 CCABRN CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000002390925 347967048 /nfs/dbraw/zinc/96/70/48/347967048.db2.gz PYOHODCEOHCZBM-RYUDHWBXSA-N 0 0 296.392 0.879 40 0 endogenous,in-man CCABRN CC1(C)OC[C@@H]([C@@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000002557126 347968845 /nfs/dbraw/zinc/96/88/45/347968845.db2.gz CKMMCZAVXJINCZ-QEYWKRMJSA-N 0 0 262.302 0.011 40 0 CCABRN C[C@H]1CCCC[C@H]1NC(=O)CSc1nncn1N ZINC000000415215 347946759 /nfs/dbraw/zinc/94/67/59/347946759.db2.gz FJFMZKGUJAZDCT-DTWKUNHWSA-N 0 0 269.374 0.779 40 0 CCABRN CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(N)=O)[C@@H]2NC(N)=O ZINC000003845970 347986752 /nfs/dbraw/zinc/98/67/52/347986752.db2.gz GDRJLMMDAIYYRU-HIHLCYOISA-N 0 0 254.334 0.516 40 0 CCABRN CC(=O)c1ccc(N[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000004092846 347989195 /nfs/dbraw/zinc/98/91/95/347989195.db2.gz XGENSLWVQPEOBM-XPBAASLYSA-N 0 0 281.308 0.129 40 0 CCABRN CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 ZINC000006214516 348004315 /nfs/dbraw/zinc/00/43/15/348004315.db2.gz PTBWCCBXNAHVBI-UHFFFAOYSA-N 0 0 256.327 0.409 40 0 CCABRN COC(=O)c1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 ZINC000008091590 348010815 /nfs/dbraw/zinc/01/08/15/348010815.db2.gz AIMIBACDRGBPPM-JXMROGBWSA-N 0 0 260.249 0.996 40 0 CCABRN Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)C[C@@H]1F ZINC000011617024 348017279 /nfs/dbraw/zinc/01/72/79/348017279.db2.gz KBEMFSMODRNJHE-VGIXGZPDSA-N 0 0 253.237 0.026 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@](C)(C(=O)NC)C2)n1 ZINC000019745933 348067996 /nfs/dbraw/zinc/06/79/96/348067996.db2.gz HXDYPNLGUVGDON-AWEZNQCLSA-N 0 0 278.356 0.891 40 0 CCABRN CNc1ncccc1CN1CCO[C@](C)(C(=O)N(C)C)C1 ZINC000019746901 348069208 /nfs/dbraw/zinc/06/92/08/348069208.db2.gz HRAKZGPYTPEZIY-HNNXBMFYSA-N 0 0 292.383 0.802 40 0 CCABRN CNC(=O)[C@H]1CCN(C(=O)Cn2nc(C)cc2C)C1 ZINC000019747974 348069365 /nfs/dbraw/zinc/06/93/65/348069365.db2.gz QYRHCCOPTCHNPM-NSHDSACASA-N 0 0 264.329 0.094 40 0 CCABRN CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCC)c1 ZINC000016681736 348050253 /nfs/dbraw/zinc/05/02/53/348050253.db2.gz WFQVPHHCRXXOOT-UHFFFAOYSA-N 0 0 286.353 0.743 40 0 CCABRN CCOC(=O)C(C(=S)NC)=C(N)N1CCCC1 ZINC000016958769 348051834 /nfs/dbraw/zinc/05/18/34/348051834.db2.gz UGSHKGAQXWRNRE-HJWRWDBZSA-N 0 0 257.359 0.362 40 0 CCABRN COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1ccccc1 ZINC000016997581 348051898 /nfs/dbraw/zinc/05/18/98/348051898.db2.gz POUMRJPRROOAGQ-GFCCVEGCSA-N 0 0 273.292 0.924 40 0 biogenic,in-vitro CCABRN C/C=C\C(=O)OCCN1CCN(C(=O)/C=C\C)CC1 ZINC000017300811 348054015 /nfs/dbraw/zinc/05/40/15/348054015.db2.gz IQWHNNBAGUABQB-GLIMQPGKSA-N 0 0 266.341 0.826 40 0 CCABRN COCCN1C[C@@H](c2cc(=O)[nH]c(NC(C)C)n2)CC1=O ZINC000019450228 348062684 /nfs/dbraw/zinc/06/26/84/348062684.db2.gz JQTLLKRUOXFESP-JTQLQIEISA-N 0 0 294.355 0.553 40 0 CCABRN Nc1cccc(OCC(=O)NC[C@H]2CCCO2)c1 ZINC000031896778 348128470 /nfs/dbraw/zinc/12/84/70/348128470.db2.gz NNLZBDCNDPRIMB-GFCCVEGCSA-N 0 0 250.298 0.943 40 0 CCABRN CC(C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000030751244 348120538 /nfs/dbraw/zinc/12/05/38/348120538.db2.gz BXRMBDMBFZGOLY-GFCCVEGCSA-N 0 0 298.364 0.738 40 0 CCABRN COc1cc(C[C@H]([NH3+])C(=O)[O-])c([N+](=O)[O-])cc1OC ZINC000033776080 348148340 /nfs/dbraw/zinc/14/83/40/348148340.db2.gz UCRRYHDJELNHTQ-ZETCQYMHSA-N 0 0 270.241 0.566 40 0 CCABRN Cc1ccc(C[n+]2ncn3[n-]c(C)cc(=O)c32)cc1 ZINC000033941942 348148348 /nfs/dbraw/zinc/14/83/48/348148348.db2.gz FFZXQIBOQNTISI-UHFFFAOYSA-O 0 0 255.301 0.975 40 0 CCABRN CN1CCC[C@@H]1C(=O)c1oc(CO)cc(=O)c1O ZINC000032067406 348129553 /nfs/dbraw/zinc/12/95/53/348129553.db2.gz AWLUALCNSOXMGY-MRVPVSSYSA-N 0 0 253.254 0.115 40 0 CCABRN CNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C ZINC000044949544 348330464 /nfs/dbraw/zinc/33/04/64/348330464.db2.gz PVFWDSDVUJVDTO-UHFFFAOYSA-N 0 0 289.332 0.185 40 0 CCABRN CNC(=O)CS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000047644830 348383750 /nfs/dbraw/zinc/38/37/50/348383750.db2.gz VPIWAYJZZRITMD-UHFFFAOYSA-N 0 0 285.321 0.368 40 0 CCABRN COc1ccc(C[C@H](C(=O)[O-])[NH+]2CCN(C)CC2)cc1 ZINC000057575211 348612561 /nfs/dbraw/zinc/61/25/61/348612561.db2.gz CJBWIBRCNGTEQL-CQSZACIVSA-N 0 0 278.352 0.938 40 0 CCABRN CSc1nc(C)c(CN2CCOCC2)c(=O)[nH]1 ZINC000062701951 348669246 /nfs/dbraw/zinc/66/92/46/348669246.db2.gz GXSFPQGQPOTVOD-UHFFFAOYSA-N 0 0 255.343 0.632 40 0 CCABRN CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1 ZINC000072318677 348921188 /nfs/dbraw/zinc/92/11/88/348921188.db2.gz PTVUGLNOPRZQEY-AWEZNQCLSA-N 0 0 293.363 0.684 40 0 CCABRN C[C@@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@H](C)O1 ZINC000072397381 348922424 /nfs/dbraw/zinc/92/24/24/348922424.db2.gz QZGYJJNJDSSZEK-BETUJISGSA-N 0 0 292.383 0.922 40 0 CCABRN O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1ncccn1 ZINC000074753265 349001450 /nfs/dbraw/zinc/00/14/50/349001450.db2.gz OJLNEDOEYDOPPS-MRVPVSSYSA-N 0 0 270.314 0.033 40 0 CCABRN CON(C)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O ZINC000075249441 349029853 /nfs/dbraw/zinc/02/98/53/349029853.db2.gz LVKFLQJYMCSXNX-MRVPVSSYSA-N 0 0 262.265 0.691 40 0 CCABRN CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000075433457 349033384 /nfs/dbraw/zinc/03/33/84/349033384.db2.gz MIXGOLPZVDSSDF-UHFFFAOYSA-N 0 0 272.351 0.898 40 0 CCABRN O=C(OCc1ccccc1)N1CC[C@@]2(C1)NC(=O)NC2=O ZINC000084796632 349328325 /nfs/dbraw/zinc/32/83/25/349328325.db2.gz SOYOOVPEOFHGHZ-AWEZNQCLSA-N 0 0 289.291 0.607 40 0 CCABRN Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C ZINC000136942094 350430227 /nfs/dbraw/zinc/43/02/27/350430227.db2.gz VFSWYCIABRLYJU-LPWJVIDDSA-N 0 0 253.298 0.154 40 0 CCABRN O=C([C@H]1CCOC1)N1CC[C@@H]2[C@H]1CCN2c1nncs1 ZINC000107768663 186190505 /nfs/dbraw/zinc/19/05/05/186190505.db2.gz PLIAVCAMSZKMHY-HBNTYKKESA-N 0 0 294.380 0.754 40 0 CCABRN CS(=O)(=O)NC1CC2(C1)CCN(C(=O)c1ccco1)C2 ZINC000108529933 186221580 /nfs/dbraw/zinc/22/15/80/186221580.db2.gz YKJHFJSTRNKPEW-UHFFFAOYSA-N 0 0 298.364 0.824 40 0 CCABRN NC(=O)CN1CCO[C@@H](COc2ccccc2Cl)C1 ZINC000217483859 351948370 /nfs/dbraw/zinc/94/83/70/351948370.db2.gz ZRQAYTDIHGDDCI-SNVBAGLBSA-N 0 0 284.743 0.905 40 0 CCABRN COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218071683 351954485 /nfs/dbraw/zinc/95/44/85/351954485.db2.gz OGGTVMVRAZRNNO-GVXVVHGQSA-N 0 0 299.348 0.235 40 0 CCABRN Cc1ncc(C[NH2+][C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761171 351962044 /nfs/dbraw/zinc/96/20/44/351962044.db2.gz LSNDKLCGJHSXSX-LLVKDONJSA-N 0 0 261.285 0.294 40 0 CCABRN CNC(=O)c1cccc(N2CCCCS2(=O)=O)c1 ZINC000224387425 351998232 /nfs/dbraw/zinc/99/82/32/351998232.db2.gz OVRHKESWZFODSH-UHFFFAOYSA-N 0 0 268.338 0.976 40 0 CCABRN CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000238158080 352300697 /nfs/dbraw/zinc/30/06/97/352300697.db2.gz JWFGCDQXXPBXRH-UWVGGRQHSA-N 0 0 259.302 0.777 40 0 CCABRN CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)c1n[nH]c(=O)n1C2 ZINC000256048778 352547542 /nfs/dbraw/zinc/54/75/42/352547542.db2.gz WDKDROUIBRHZHR-BDAKNGLRSA-N 0 0 280.328 0.926 40 0 CCABRN Cc1ncsc1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257214408 352551559 /nfs/dbraw/zinc/55/15/59/352551559.db2.gz CLWHGULULXDXQG-DTWKUNHWSA-N 0 0 281.337 0.181 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1COCCN1C(=O)C1CC1 ZINC000257253267 352551884 /nfs/dbraw/zinc/55/18/84/352551884.db2.gz JYEVEOWKXOLFLZ-SECBINFHSA-N 0 0 299.352 0.123 40 0 CCABRN O=C(c1cscn1)N1CC[C@@](O)(CN2CCOCC2)C1 ZINC000257242078 352552310 /nfs/dbraw/zinc/55/23/10/352552310.db2.gz IBAHODGWRLIALY-CYBMUJFWSA-N 0 0 297.380 0.052 40 0 CCABRN Cc1nc([C@@H]2CN(c3ncccn3)CCO2)cc(=O)[nH]1 ZINC000257311739 352552739 /nfs/dbraw/zinc/55/27/39/352552739.db2.gz UKUMEWHZPIZWDH-NSHDSACASA-N 0 0 273.296 0.859 40 0 CCABRN CCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1 ZINC000298854571 353974307 /nfs/dbraw/zinc/97/43/07/353974307.db2.gz NPJUJWDWMSOJCV-UHFFFAOYSA-N 0 0 273.310 0.537 40 0 CCABRN CCC[C@]1(CO)CCCN1C(=O)[C@@H](C)n1cncn1 ZINC000331284616 354518096 /nfs/dbraw/zinc/51/80/96/354518096.db2.gz FXOAFYFRABDSQP-DGCLKSJQSA-N 0 0 266.345 0.993 40 0 CCABRN Cn1ccnc1NC(=O)C(C)(C)N1CCOCC1 ZINC000333989799 354828344 /nfs/dbraw/zinc/82/83/44/354828344.db2.gz JDRJQAWDNBNPJV-UHFFFAOYSA-N 0 0 252.318 0.469 40 0 CCABRN CC1CC(NC(=O)[C@@H]2CC[C@H](C(=O)N(C)C)O2)C1 ZINC000335968037 355061509 /nfs/dbraw/zinc/06/15/09/355061509.db2.gz HPJUEMRHVUKZRF-WFBLGPOFSA-N 0 0 254.330 0.537 40 0 CCABRN CN1CCc2nc(N)c(C(=O)N3CCOCC3)cc2C1 ZINC000019700530 283174720 /nfs/dbraw/zinc/17/47/20/283174720.db2.gz WYSYMZXPXUAXEI-UHFFFAOYSA-N 0 0 276.340 0.124 40 0 CCABRN CC(C)C(=O)N1CC2(C1)C[C@@H](OCC(=O)N(C)C)CCO2 ZINC000575402424 359042916 /nfs/dbraw/zinc/04/29/16/359042916.db2.gz AGGVXDGZGKSBEX-LBPRGKRZSA-N 0 0 298.383 0.507 40 0 CCABRN CSCC(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575406608 359043768 /nfs/dbraw/zinc/04/37/68/359043768.db2.gz ZAUSRZNCJGXLIB-IJLUTSLNSA-N 0 0 298.408 0.445 40 0 CCABRN CO[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585276557 359258477 /nfs/dbraw/zinc/25/84/77/359258477.db2.gz PQKRZGMXFAROCC-JSGCOSHPSA-N 0 0 292.383 0.869 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccnc(C)c1 ZINC000585278799 359259211 /nfs/dbraw/zinc/25/92/11/359259211.db2.gz VLOVTXFEJICFLQ-HNNXBMFYSA-N 0 0 291.351 0.887 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)C2CC(F)C2)Cc2ccnn21 ZINC000585095355 359248003 /nfs/dbraw/zinc/24/80/03/359248003.db2.gz QSFRZZXWDCRMHC-CBINBANVSA-N 0 0 294.330 0.651 40 0 CCABRN CO[C@]1(CCC(N)=O)CCCN(C(=O)c2ocnc2C)C1 ZINC000585278529 359259428 /nfs/dbraw/zinc/25/94/28/359259428.db2.gz UHRYPPASYQZPMG-AWEZNQCLSA-N 0 0 295.339 0.870 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(Cc1ccc(CO)cc1)C2 ZINC000585094946 359248444 /nfs/dbraw/zinc/24/84/44/359248444.db2.gz VSVMBLSBTQFZIX-CQSZACIVSA-N 0 0 287.363 0.832 40 0 CCABRN CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3ccsc3)C[C@H]12 ZINC000585108919 359249120 /nfs/dbraw/zinc/24/91/20/359249120.db2.gz DKHTYNSUSNCQTC-VHSXEESVSA-N 0 0 293.348 0.663 40 0 CCABRN CN1C(=O)c2cccn2[C@H]2CN(C(=O)C3CC(O)C3)C[C@@H]21 ZINC000585109845 359249229 /nfs/dbraw/zinc/24/92/29/359249229.db2.gz AUDKDUZDJDEGDU-HFCHRNICSA-N 0 0 289.335 0.097 40 0 CCABRN CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)c3conc3C)C[C@H]2O1 ZINC000585109552 359249613 /nfs/dbraw/zinc/24/96/13/359249613.db2.gz WOLQGZWNPIJURI-JBLDHEPKSA-N 0 0 293.323 0.349 40 0 CCABRN CC(=O)N1CCOC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269156 359255387 /nfs/dbraw/zinc/25/53/87/359255387.db2.gz KUUKLNSEXWUUJX-CQSZACIVSA-N 0 0 283.299 0.814 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccoc2)[C@@H]1O ZINC000585285229 359260311 /nfs/dbraw/zinc/26/03/11/359260311.db2.gz AMJMIKDBWNUFLN-MXWKQRLJSA-N 0 0 255.270 0.126 40 0 CCABRN O=C(CCc1ccccc1)NC[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585284455 359260524 /nfs/dbraw/zinc/26/05/24/359260524.db2.gz IRAHADBTGOVSPU-NFAWXSAZSA-N 0 0 279.336 0.104 40 0 CCABRN Cc1cc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c(C)n1C(C)C ZINC000585285850 359260926 /nfs/dbraw/zinc/26/09/26/359260926.db2.gz SLMDDMSOACJLNT-MCIONIFRSA-N 0 0 296.367 0.536 40 0 CCABRN CCCn1ccnc1CN(C)[C@@H]1COC[C@@H](OC)[C@H]1O ZINC000585292055 359263559 /nfs/dbraw/zinc/26/35/59/359263559.db2.gz WNADFRPEQQSYCT-BZPMIXESSA-N 0 0 283.372 0.500 40 0 CCABRN CCc1nn(C)cc1N[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000331572161 203979070 /nfs/dbraw/zinc/97/90/70/203979070.db2.gz LTLFIKKEWQDNMQ-GFCCVEGCSA-N 0 0 288.355 0.933 40 0 CCABRN C[C@@](O)(C(=O)N[C@@H]1CCN(CC(F)F)C1)C1CC1 ZINC000333097130 205026914 /nfs/dbraw/zinc/02/69/14/205026914.db2.gz BXBMRWJIHFIKOT-SKDRFNHKSA-N 0 0 262.300 0.603 40 0 CCABRN CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1[C@H](O)C=C1COC(=O)[C@]12O ZINC000248328613 189946107 /nfs/dbraw/zinc/94/61/07/189946107.db2.gz BWUOMAQMSRDZPZ-KAILVDNBSA-N 0 0 282.336 0.379 40 0 biogenic,in-vitro CCABRN CCOC1CC(O)(CNC(=O)Cc2ccc(C)nc2)C1 ZINC000277794005 193761482 /nfs/dbraw/zinc/76/14/82/193761482.db2.gz SUQROIJHHFTCDO-UHFFFAOYSA-N 0 0 278.352 0.979 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H]2[C@@H](Cn3cccn3)CC[C@H]21 ZINC000253490475 189993686 /nfs/dbraw/zinc/99/36/86/189993686.db2.gz IVDSREPZQQNFEC-JHJVBQTASA-N 0 0 299.396 0.712 40 0 CCABRN Cc1cc(C(=O)NCc2ccnnc2)n2nccc2n1 ZINC000257207825 190012174 /nfs/dbraw/zinc/01/21/74/190012174.db2.gz BJLHQQGGQOXKJQ-UHFFFAOYSA-N 0 0 268.280 0.758 40 0 CCABRN NC(=O)c1cncnc1[C@@H]1CCN(c2ncccn2)C1 ZINC000257226778 190015780 /nfs/dbraw/zinc/01/57/80/190015780.db2.gz FMCUZXJLYMXPNE-SECBINFHSA-N 0 0 270.296 0.359 40 0 CCABRN Cc1cnc(C(=O)N2CCO[C@@H](c3cnccn3)C2)cn1 ZINC000257245043 190019383 /nfs/dbraw/zinc/01/93/83/190019383.db2.gz INWULJRSPPAENY-CYBMUJFWSA-N 0 0 285.307 0.789 40 0 CCABRN CN(C)Cc1cncc([C@@H]2CCCN2S(C)(=O)=O)n1 ZINC000257264619 190022971 /nfs/dbraw/zinc/02/29/71/190022971.db2.gz LVHOBEAVWJDAPB-LBPRGKRZSA-N 0 0 284.385 0.635 40 0 CCABRN C[C@@]1(c2ccnc3ccnn32)CCCN1S(C)(=O)=O ZINC000257264378 190023289 /nfs/dbraw/zinc/02/32/89/190023289.db2.gz LUCFWXDUXQLXQV-LBPRGKRZSA-N 0 0 280.353 1.000 40 0 CCABRN CC(C)c1ncc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cn1 ZINC000257264115 190023310 /nfs/dbraw/zinc/02/33/10/190023310.db2.gz LTADHLPPOFHSFZ-AWEZNQCLSA-N 0 0 292.339 0.316 40 0 CCABRN O=C(c1noc2c1CCCC2)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257271192 190023785 /nfs/dbraw/zinc/02/37/85/190023785.db2.gz MXFQBDMVMJGDLO-WFASDCNBSA-N 0 0 292.335 0.919 40 0 CCABRN CNC(=O)CNC(=O)c1ccc(-c2scnc2C)nc1 ZINC000257268416 190024205 /nfs/dbraw/zinc/02/42/05/190024205.db2.gz MLPQVJDKEGMUOO-UHFFFAOYSA-N 0 0 290.348 0.989 40 0 CCABRN Cc1c[nH]c([C@H]2CCN(C(=O)Cn3cccn3)C2)n1 ZINC000257263750 190022137 /nfs/dbraw/zinc/02/21/37/190022137.db2.gz LRGNGXPZFMFJFR-NSHDSACASA-N 0 0 259.313 0.931 40 0 CCABRN COc1ccc(C)cc1CC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257263854 190022207 /nfs/dbraw/zinc/02/22/07/190022207.db2.gz LRTHXFAAHBSKOD-LALPHHSUSA-N 0 0 279.336 0.547 40 0 CCABRN CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1cccnc1 ZINC000257279555 190025209 /nfs/dbraw/zinc/02/52/09/190025209.db2.gz OHFDSQAKYOFYTE-CYBMUJFWSA-N 0 0 290.367 0.362 40 0 CCABRN Cn1ccc(CN2CC[C@H](O)[C@@H](n3ccnc3)CC2)n1 ZINC000257276576 190025279 /nfs/dbraw/zinc/02/52/79/190025279.db2.gz NUIRPQACNIRHSB-KBPBESRZSA-N 0 0 275.356 0.815 40 0 CCABRN COc1cc(CCC(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)on1 ZINC000257279547 190025743 /nfs/dbraw/zinc/02/57/43/190025743.db2.gz OHDSLVDTLMWXOV-GIPNMCIBSA-N 0 0 284.312 0.270 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)c2cccnc2)[C@H]1O ZINC000257282478 190025917 /nfs/dbraw/zinc/02/59/17/190025917.db2.gz OTXGYYDFVMTLRG-IJLUTSLNSA-N 0 0 250.298 0.692 40 0 CCABRN Cc1ccnc([C@@H]2CCN(C(=O)CN3CCOCC3)C2)n1 ZINC000257289576 190027449 /nfs/dbraw/zinc/02/74/49/190027449.db2.gz PZGXNKSCDJNCKO-CYBMUJFWSA-N 0 0 290.367 0.433 40 0 CCABRN CS(=O)(=O)N1CCO[C@@H](Cc2cccnc2)C1 ZINC000257290321 190027667 /nfs/dbraw/zinc/02/76/67/190027667.db2.gz QCKJNOXIPBIDDM-NSHDSACASA-N 0 0 256.327 0.285 40 0 CCABRN CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)C1CC1 ZINC000257288984 190027781 /nfs/dbraw/zinc/02/77/81/190027781.db2.gz PWMTUJPETWRMNU-OAHLLOKOSA-N 0 0 275.352 0.891 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cccc(C)n2)[C@H]1O ZINC000257295457 190028476 /nfs/dbraw/zinc/02/84/76/190028476.db2.gz QYJDGJYLVBRAHZ-YUSALJHKSA-N 0 0 250.298 0.658 40 0 CCABRN Cc1ncc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cn1 ZINC000257331065 190035571 /nfs/dbraw/zinc/03/55/71/190035571.db2.gz XRGBZNGRUXGTJW-IJLUTSLNSA-N 0 0 265.313 0.179 40 0 CCABRN c1cnc(N2CCOC[C@@H](Cc3ccncn3)C2)cn1 ZINC000257336922 190036342 /nfs/dbraw/zinc/03/63/42/190036342.db2.gz YQOUKHLFHAEHET-LBPRGKRZSA-N 0 0 271.324 0.962 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)Cn2cccn2)[C@H]1O ZINC000257338449 190036557 /nfs/dbraw/zinc/03/65/57/190036557.db2.gz YXLLYMHQOHHELD-YRGRVCCFSA-N 0 0 281.356 0.660 40 0 CCABRN O=C(c1ncccn1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257320982 296306211 /nfs/dbraw/zinc/30/62/11/296306211.db2.gz VZPKAUNGENDZAU-GWCFXTLKSA-N 0 0 263.297 0.233 40 0 CCABRN O=C1C[C@@H](N2CCOCC2)C(=O)N1c1cccc(F)c1 ZINC000101274615 296342903 /nfs/dbraw/zinc/34/29/03/296342903.db2.gz YPEOUTGZURXHED-GFCCVEGCSA-N 0 0 278.283 0.790 40 0 CCABRN C[NH+]1CCC2(CC1)OC[C@H]([C@@H]1OC(=O)C(O)=C1[O-])O2 ZINC000103761713 256800948 /nfs/dbraw/zinc/80/09/48/256800948.db2.gz YDUASSMXZTWWGP-XCBNKYQSSA-N 0 0 271.269 0.077 40 0 CCABRN Cc1ccccc1-c1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000096363663 256839769 /nfs/dbraw/zinc/83/97/69/256839769.db2.gz NVWRIJAHXFWOBU-UHFFFAOYSA-N 0 0 270.292 0.936 40 0 CCABRN OCCOCc1n[nH]c2c1CN(Cc1ccccn1)C2 ZINC000096260213 256836468 /nfs/dbraw/zinc/83/64/68/256836468.db2.gz BJLAFKRRJICOIG-UHFFFAOYSA-N 0 0 274.324 0.829 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)OC(=S)N2c1ccccc1 ZINC000002209075 388756836 /nfs/dbraw/zinc/75/68/36/388756836.db2.gz JRDKHEGTYNJBNI-VHSXEESVSA-N 0 0 269.347 0.974 40 0 CCABRN C[C@@H]1CCC[C@@H](C)N1C(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496032 388793215 /nfs/dbraw/zinc/79/32/15/388793215.db2.gz BJSRIDCZOXNTSP-GHMZBOCLSA-N 0 0 286.397 0.978 40 0 CCABRN C[C@]1([NH2+]CCCCCC(=O)[O-])CCS(=O)(=O)C1 ZINC000005677115 388763321 /nfs/dbraw/zinc/76/33/21/388763321.db2.gz VIWPJRHTEBAJMD-NSHDSACASA-N 0 0 263.359 0.798 40 0 CCABRN Cc1cccc(-n2c(-c3ccco3)nn(CC(N)=O)c2=O)n1 ZINC000012117405 388778976 /nfs/dbraw/zinc/77/89/76/388778976.db2.gz MXOXJGZXAUIKME-UHFFFAOYSA-N 0 0 299.290 0.483 40 0 CCABRN O=C(NC1CCCCCC1)c1nnc(-n2cnnc2)[nH]1 ZINC000032647031 388833669 /nfs/dbraw/zinc/83/36/69/388833669.db2.gz VWNNXMOXMDHLMX-UHFFFAOYSA-N 0 0 275.316 0.838 40 0 CCABRN C[C@]1(O)[C@H](Oc2ccccc2)O[C@@H](CO)[C@](C)(O)[C@]1(C)O ZINC000043509483 388870004 /nfs/dbraw/zinc/87/00/04/388870004.db2.gz XHRFLHCENKCREB-AICCOOGYSA-N 0 0 298.335 0.036 40 0 CCABRN O=C(NC[C@H]1CCS(=O)(=O)C1)OCCCCCCO ZINC000040167940 388851126 /nfs/dbraw/zinc/85/11/26/388851126.db2.gz FZTJXAVLDMOQGN-LLVKDONJSA-N 0 0 293.385 0.700 40 0 CCABRN COc1cccc(C[C@H](C(=O)[O-])[NH+]2CCN(C)CC2)c1 ZINC000057575208 388934411 /nfs/dbraw/zinc/93/44/11/388934411.db2.gz JVSYEYRZNIKLHC-CQSZACIVSA-N 0 0 278.352 0.938 40 0 CCABRN C[NH+](C)[C@](C(=O)[O-])(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000072210157 388959603 /nfs/dbraw/zinc/95/96/03/388959603.db2.gz CMDOSJWACNQRCU-GXTWGEPZSA-N 0 0 297.376 0.963 40 0 CCABRN CNC(=O)[C@@H]1CN(c2cccc(OC)c2)CCO1 ZINC000072382110 388961780 /nfs/dbraw/zinc/96/17/80/388961780.db2.gz AOYMRKIBQZRSIB-LBPRGKRZSA-N 0 0 250.298 0.646 40 0 CCABRN COc1cc(OC)c([C@@H]2C[C@@]2([NH3+])C(=O)[O-])c(OC)c1 ZINC000062712901 388938949 /nfs/dbraw/zinc/93/89/49/388938949.db2.gz FEXGOERMPRYSLR-SDBXPKJASA-N 0 0 267.281 0.982 40 0 CCABRN Cc1nc(N)sc1S(=O)(=O)NC[C@H]1CCCO1 ZINC000069365048 388950747 /nfs/dbraw/zinc/95/07/47/388950747.db2.gz VVMGQQAAHMOVDE-SSDOTTSWSA-N 0 0 277.371 0.491 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN([C@@H]2CCOC2)C1 ZINC000096187780 389048001 /nfs/dbraw/zinc/04/80/01/389048001.db2.gz OTVSRNVXZACKOO-VXGBXAGGSA-N 0 0 251.330 0.750 40 0 CCABRN O=C(c1cnccn1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096205731 389051371 /nfs/dbraw/zinc/05/13/71/389051371.db2.gz GLBVGSACQLFSHQ-VXGBXAGGSA-N 0 0 296.334 0.475 40 0 CCABRN Cc1noc(C[C@]23COC[C@H]2CN(c2ncccn2)C3)n1 ZINC000096208035 389052631 /nfs/dbraw/zinc/05/26/31/389052631.db2.gz XUNKMCDASSEOGW-RISCZKNCSA-N 0 0 287.323 0.864 40 0 CCABRN COCc1cnc2n1CCN(C(=O)c1ccnn1C)[C@@H]2C ZINC000096208836 389052959 /nfs/dbraw/zinc/05/29/59/389052959.db2.gz PGNLINPNYUSCGN-SNVBAGLBSA-N 0 0 289.339 0.980 40 0 CCABRN CN1c2ccccc2[C@]2(C[C@H]2C(=O)N2CCN(C)CC2)C1=O ZINC000096243436 389055397 /nfs/dbraw/zinc/05/53/97/389055397.db2.gz ZQPSFPPUPJAMER-GUYCJALGSA-N 0 0 299.374 0.695 40 0 CCABRN COCCN1C[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2C1=O ZINC000096244988 389056140 /nfs/dbraw/zinc/05/61/40/389056140.db2.gz FYCLIQCSEGZBEO-OLZOCXBDSA-N 0 0 289.335 0.258 40 0 CCABRN CN1c2ccccc2[C@@]2(CC[N@H+](CC(=O)[O-])C2)C1=O ZINC000096244814 389056549 /nfs/dbraw/zinc/05/65/49/389056549.db2.gz UNBWOYGVSAXHLQ-AWEZNQCLSA-N 0 0 260.293 0.691 40 0 CCABRN O=C(CCO)N1C[C@@H]2C[C@H]1CN(C(=O)c1ccco1)C2 ZINC000096252301 389057151 /nfs/dbraw/zinc/05/71/51/389057151.db2.gz KLPHYDDSJYBBQY-MNOVXSKESA-N 0 0 278.308 0.335 40 0 CCABRN O=C1C[C@@H](N2CCOCC2)C(=O)N1c1ccccc1F ZINC000096255501 389057286 /nfs/dbraw/zinc/05/72/86/389057286.db2.gz LLIDTWUGEOJFPJ-GFCCVEGCSA-N 0 0 278.283 0.790 40 0 CCABRN CNC(=O)N1C[C@H]2C[C@@H](C(=O)N3CCCC3)[C@@H](C1)O2 ZINC000096253217 389057401 /nfs/dbraw/zinc/05/74/01/389057401.db2.gz CLMIFLIWZGYLKI-GMTAPVOTSA-N 0 0 267.329 0.038 40 0 CCABRN OCCN1Cc2[nH]nc(COc3ccccn3)c2C1 ZINC000096260243 389058032 /nfs/dbraw/zinc/05/80/32/389058032.db2.gz PBQUTDMIUCMSDJ-UHFFFAOYSA-N 0 0 260.297 0.692 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(OC)cc1 ZINC000096522052 389064022 /nfs/dbraw/zinc/06/40/22/389064022.db2.gz RCDPSHRAFSNHIO-NEPJUHHUSA-N 0 0 274.338 0.524 40 0 CCABRN Cn1ncc(Br)c1CS(=O)(=O)NC1CC1 ZINC000096524427 389064126 /nfs/dbraw/zinc/06/41/26/389064126.db2.gz LXRAGYNZZAPPAW-UHFFFAOYSA-N 0 0 294.174 0.764 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(N)c1 ZINC000096521966 389064201 /nfs/dbraw/zinc/06/42/01/389064201.db2.gz HMOABWBHLQZQTI-WDEREUQCSA-N 0 0 259.327 0.098 40 0 CCABRN CS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(Cl)cc1 ZINC000096525052 389064575 /nfs/dbraw/zinc/06/45/75/389064575.db2.gz OYQQYSNPMDGZQA-UWVGGRQHSA-N 0 0 263.746 0.745 40 0 CCABRN CCCCc1nn(CCO)c(N)c1S(C)(=O)=O ZINC000096527385 389064836 /nfs/dbraw/zinc/06/48/36/389064836.db2.gz STGCUPHDZPXHGH-UHFFFAOYSA-N 0 0 261.347 0.204 40 0 CCABRN Cc1ccccc1[C@]1(CS(C)(=O)=O)OC[C@H](CO)O1 ZINC000096531710 389065340 /nfs/dbraw/zinc/06/53/40/389065340.db2.gz WTRXWIVCWBDOAE-WCQYABFASA-N 0 0 286.349 0.600 40 0 CCABRN CC(C)(C)[C@@]1(CS(C)(=O)=O)OC[C@@H](CO)O1 ZINC000096531750 389065464 /nfs/dbraw/zinc/06/54/64/389065464.db2.gz ORRIVGVNVWHZTP-SCZZXKLOSA-N 0 0 252.332 0.181 40 0 CCABRN O=c1[nH]c(=O)c2c([nH]1)CCN(Cc1ccccc1F)C2 ZINC000096531477 389065470 /nfs/dbraw/zinc/06/54/70/389065470.db2.gz NSNZXVGKLNTEFD-UHFFFAOYSA-N 0 0 275.283 0.761 40 0 CCABRN CCOC[C@]1(N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218017191 389136017 /nfs/dbraw/zinc/13/60/17/389136017.db2.gz XWFDPLGRPJXWEH-AVGNSLFASA-N 0 0 269.366 0.931 40 0 CCABRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2([NH3+])C(=O)[O-])cc1 ZINC000242495201 389202192 /nfs/dbraw/zinc/20/21/92/389202192.db2.gz FZMZECCPMXHUAZ-MDZLAQPJSA-N 0 0 283.349 0.542 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)CCn1ccnc1 ZINC000257302011 389269880 /nfs/dbraw/zinc/26/98/80/389269880.db2.gz SAZGAKGNAPDVNY-GFCCVEGCSA-N 0 0 289.339 0.905 40 0 CCABRN CCc1ccc(CNC(=O)C(=O)NCCCO)cc1 ZINC000408707055 389374940 /nfs/dbraw/zinc/37/49/40/389374940.db2.gz IXIXHSRUNOTKNI-UHFFFAOYSA-N 0 0 264.325 0.364 40 0 CCABRN CCc1ccc(CNC(=O)C(=O)N[C@@H](CC)CO)cc1 ZINC000408706643 389375374 /nfs/dbraw/zinc/37/53/74/389375374.db2.gz BNJIVVQNMDIIMN-ZDUSSCGKSA-N 0 0 278.352 0.752 40 0 CCABRN CCOCCCNC(=O)C(=O)NCCCOC(C)C ZINC000409259661 389377080 /nfs/dbraw/zinc/37/70/80/389377080.db2.gz CDJVLWLRWUEHHW-UHFFFAOYSA-N 0 0 274.361 0.461 40 0 CCABRN CCNC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2C(C)C ZINC000067897571 285525573 /nfs/dbraw/zinc/52/55/73/285525573.db2.gz RKJBJGGDRFNXBU-ZJUUUORDSA-N 0 0 255.318 0.036 40 0 biogenic,in-vitro CCABRN O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1O[C@H]3CC[C@@H]1[C@H]32 ZINC000003852278 296533613 /nfs/dbraw/zinc/53/36/13/296533613.db2.gz IEWWQULPTGLREI-WRWGMCAJSA-N 0 0 271.276 0.663 40 0 CCABRN CN(C)S(=O)(=O)N1CCCC[C@@H]1c1cnccn1 ZINC000205672491 397431283 /nfs/dbraw/zinc/43/12/83/397431283.db2.gz OJSCHDFHERLMKQ-LLVKDONJSA-N 0 0 270.358 0.810 40 0 CCABRN OCCN1CCO[C@H](COc2ccccc2F)C1 ZINC000217486068 397434343 /nfs/dbraw/zinc/43/43/43/397434343.db2.gz LASYXQQTTSHEEK-NSHDSACASA-N 0 0 255.289 0.898 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1ccnnc1 ZINC000257201539 397439523 /nfs/dbraw/zinc/43/95/23/397439523.db2.gz AHZXKKIKUWWHNN-NSHDSACASA-N 0 0 273.296 0.722 40 0 CCABRN CCO[C@@H]1CO[C@]2(C1)CCCN(S(=O)(=O)N(C)C)C2 ZINC000096107461 286232195 /nfs/dbraw/zinc/23/21/95/286232195.db2.gz VZMXRZWQLBBYET-RYUDHWBXSA-N 0 0 292.401 0.453 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2O[C@@H](C(=O)N(C)C)CC[C@H]21 ZINC000096057478 286668129 /nfs/dbraw/zinc/66/81/29/286668129.db2.gz NQLZDEIJILEYEL-GMTAPVOTSA-N 0 0 290.385 0.046 40 0 CCABRN COc1cc(N2C(=O)C=CC2=O)ccc1N1C(=O)C=CC1=O ZINC000001703833 169745629 /nfs/dbraw/zinc/74/56/29/169745629.db2.gz XNQDMRZDZGPNHW-UHFFFAOYSA-N 0 0 298.254 0.554 40 0 CCABRN CCCOc1ccc(COC)cc1CC(C(N)=O)C(N)=O ZINC000003093366 169854616 /nfs/dbraw/zinc/85/46/16/169854616.db2.gz QXUMSBBFTMFEJO-UHFFFAOYSA-N 0 0 294.351 0.751 40 0 CCABRN CC1(C)O[C@H]2O[C@@H](CNC(=O)c3ccccc3)[C@@H](O)[C@H]2O1 ZINC000005063302 170062580 /nfs/dbraw/zinc/06/25/80/170062580.db2.gz KSJJBBYXAUEDAV-FMCLSXCISA-N 0 0 293.319 0.654 40 0 CCABRN O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000005260866 170080729 /nfs/dbraw/zinc/08/07/29/170080729.db2.gz IWIANZLCJVYEFX-VXGBXAGGSA-N 0 0 262.309 0.551 40 0 endogenous,in-man CCABRN CCCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000005652631 170123900 /nfs/dbraw/zinc/12/39/00/170123900.db2.gz SFIGJENMAANWBB-UHFFFAOYSA-N 0 0 278.355 0.486 40 0 CCABRN CC[C@H](C)NC(=O)C(=O)NCc1ccc2c(c1)OCO2 ZINC000006355989 170195050 /nfs/dbraw/zinc/19/50/50/170195050.db2.gz AGNDDLYJHOEBDP-VIFPVBQESA-N 0 0 278.308 0.946 40 0 CCABRN CC(C)OCCCNC(=O)C(=O)NC1CCCC1 ZINC000006376511 170196065 /nfs/dbraw/zinc/19/60/65/170196065.db2.gz PPUPOTFMXSXHBQ-UHFFFAOYSA-N 0 0 256.346 0.977 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1 ZINC000007073674 170266638 /nfs/dbraw/zinc/26/66/38/170266638.db2.gz QFJDSTJUIMWSRS-VIFPVBQESA-N 0 0 254.261 0.651 40 0 CCABRN Cn1c2ccc(CNn3cnnc3)cc2n(C)c1=O ZINC000007602012 170292619 /nfs/dbraw/zinc/29/26/19/170292619.db2.gz VCBTXUXJFKTXPP-UHFFFAOYSA-N 0 0 258.285 0.212 40 0 CCABRN O=C(Cn1cc(CO)c2ccccc21)N1CCOCC1 ZINC000009280662 170370027 /nfs/dbraw/zinc/37/00/27/170370027.db2.gz YUSQFJXNXUWFEP-UHFFFAOYSA-N 0 0 274.320 0.992 40 0 CCABRN C[C@@H](C(=O)c1ccccc1)c1nc2nnc(N)n2[nH]c1=O ZINC000008655775 411623218 /nfs/dbraw/zinc/62/32/18/411623218.db2.gz KEGITNAZMMZXMM-SSDOTTSWSA-N 0 0 284.279 0.381 40 0 CCABRN O=C(NCCO)C(=O)Nc1ccccc1C(F)(F)F ZINC000009995120 170393252 /nfs/dbraw/zinc/39/32/52/170393252.db2.gz ZZNLECRGPPYZJQ-UHFFFAOYSA-N 0 0 276.214 0.752 40 0 CCABRN CCCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000013582040 170565314 /nfs/dbraw/zinc/56/53/14/170565314.db2.gz LMFPADZEHDWWLD-UHFFFAOYSA-N 0 0 297.336 0.295 40 0 CCABRN COCC(=O)Nc1ccccc1C(=O)Nn1cnnc1 ZINC000014406020 170633124 /nfs/dbraw/zinc/63/31/24/170633124.db2.gz IBOUIXFNRDSNNP-UHFFFAOYSA-N 0 0 275.268 0.247 40 0 CCABRN Cc1cc(NC(=S)N[C@H]2C=CS(=O)(=O)C2)no1 ZINC000575425870 411831358 /nfs/dbraw/zinc/83/13/58/411831358.db2.gz ZGWRCXWZNVBJHY-ZETCQYMHSA-N 0 0 273.339 0.580 40 0 CCABRN CC(=O)Nc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 ZINC000020309975 171144254 /nfs/dbraw/zinc/14/42/54/171144254.db2.gz DIBBCKYCLQOSQA-VIFPVBQESA-N 0 0 261.281 0.483 40 0 CCABRN C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(C)CC1 ZINC000022585617 171392380 /nfs/dbraw/zinc/39/23/80/171392380.db2.gz DDVDLAKETSUXRT-QWHCGFSZSA-N 0 0 253.390 0.929 40 0 CCABRN C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(C)CC1 ZINC000022585613 171392480 /nfs/dbraw/zinc/39/24/80/171392480.db2.gz DDVDLAKETSUXRT-CHWSQXEVSA-N 0 0 253.390 0.929 40 0 CCABRN C[C@H](C(=O)N1CCC(C)CC1)N1CCN(C)CC1 ZINC000022585738 171392501 /nfs/dbraw/zinc/39/25/01/171392501.db2.gz QBGBYKIJDHVCFQ-CYBMUJFWSA-N 0 0 253.390 0.881 40 0 CCABRN CCCCn1c(N)c(N)c(=O)n(CCCC)c1=O ZINC000038869993 174158381 /nfs/dbraw/zinc/15/83/81/174158381.db2.gz FGQWNKGXPRVBSX-UHFFFAOYSA-N 0 0 254.334 0.775 40 0 in-vitro CCABRN CC[C@H](C)OC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000040166691 174198294 /nfs/dbraw/zinc/19/82/94/174198294.db2.gz GWCNNTWOFQVTGP-JGVFFNPUSA-N 0 0 251.373 0.863 40 0 CCABRN Cc1cc(F)ccc1NC(=O)C(=O)NC[C@@H](C)O ZINC000042646206 174832279 /nfs/dbraw/zinc/83/22/79/174832279.db2.gz OFBHJGBRIOZMQS-MRVPVSSYSA-N 0 0 254.261 0.570 40 0 CCABRN CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000063498189 175686825 /nfs/dbraw/zinc/68/68/25/175686825.db2.gz XQHFQRBXRMEWLZ-UHFFFAOYSA-N 0 0 280.349 0.894 40 0 CCABRN CC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2)cc1 ZINC000067896858 175800358 /nfs/dbraw/zinc/80/03/58/175800358.db2.gz JBGKHKGJWWLAAX-DGCLKSJQSA-N 0 0 264.281 0.193 40 0 biogenic,in-vitro CCABRN Cc1cccc(Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000072226876 176343375 /nfs/dbraw/zinc/34/33/75/176343375.db2.gz ABRFXANEUIRDLG-UHFFFAOYSA-N 0 0 299.334 0.373 40 0 CCABRN C[C@@]1(C(N)=O)CCCN(C(=O)c2cscn2)C1 ZINC000072355259 176375073 /nfs/dbraw/zinc/37/50/73/176375073.db2.gz MOCYNCODFDITJI-LLVKDONJSA-N 0 0 253.327 0.871 40 0 CCABRN Cn1cc(S(=O)(=O)N2CCC[C@@H]2c2cc[nH]n2)cn1 ZINC000072364558 176379313 /nfs/dbraw/zinc/37/93/13/176379313.db2.gz YNASIABLPGBWKE-LLVKDONJSA-N 0 0 281.341 0.669 40 0 CCABRN CC(C)n1nccc1C(=O)N1CCO[C@](C)(C(N)=O)C1 ZINC000072379722 176386793 /nfs/dbraw/zinc/38/67/93/176386793.db2.gz JXFJVFVDQBEBPJ-ZDUSSCGKSA-N 0 0 280.328 0.180 40 0 CCABRN CNC(=O)[C@@]1(C)CN(Cc2ccnn2C(C)C)CCO1 ZINC000072379933 176387033 /nfs/dbraw/zinc/38/70/33/176387033.db2.gz MWCLSPPTYUOXGK-CQSZACIVSA-N 0 0 280.372 0.801 40 0 CCABRN COCC(=O)N1CCOC[C@H](Cc2ccncn2)C1 ZINC000072381060 176387745 /nfs/dbraw/zinc/38/77/45/176387745.db2.gz YMRCOUQMRSPVJU-LLVKDONJSA-N 0 0 265.313 0.141 40 0 CCABRN Cc1nccc([C@H]2CN(C(=O)c3cnccn3)CCO2)n1 ZINC000072385288 176389791 /nfs/dbraw/zinc/38/97/91/176389791.db2.gz LBBGSVPNELFOPV-CYBMUJFWSA-N 0 0 285.307 0.789 40 0 CCABRN COCCNc1cc([C@@H]2CN(C)CCO2)nc(C)n1 ZINC000072386654 176392078 /nfs/dbraw/zinc/39/20/78/176392078.db2.gz QVKDZJKCUHDRTG-LBPRGKRZSA-N 0 0 266.345 0.846 40 0 CCABRN CN1CCO[C@H](C(=O)NCCOc2ccc(F)cc2)C1 ZINC000072392074 176393680 /nfs/dbraw/zinc/39/36/80/176393680.db2.gz DLEWISBNDLSBAT-ZDUSSCGKSA-N 0 0 282.315 0.651 40 0 CCABRN C[C@@H]1CCCN(S(=O)(=O)NCC2(C)COC2)C1 ZINC000072398514 176397133 /nfs/dbraw/zinc/39/71/33/176397133.db2.gz MCGNEEXWTULXBW-SNVBAGLBSA-N 0 0 262.375 0.589 40 0 CCABRN CCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCCCC2)c1=O ZINC000222651900 544823292 /nfs/dbraw/zinc/82/32/92/544823292.db2.gz HTTGTUFOYGHWNP-UHFFFAOYSA-N 0 0 281.312 0.241 40 0 CCABRN CC(=O)N1CCOCc2nc(N3CCCC3)ncc21 ZINC000306135433 277000437 /nfs/dbraw/zinc/00/04/37/277000437.db2.gz OQJJJCCAOKABJC-UHFFFAOYSA-N 0 0 262.313 0.960 40 0 CCABRN CN1CCN(C(=O)[C@@H]2CCCN(c3cccnn3)C2)CC1 ZINC000072366363 277093526 /nfs/dbraw/zinc/09/35/26/277093526.db2.gz NCMXWZHAMXXFOP-CYBMUJFWSA-N 0 0 289.383 0.467 40 0 CCABRN CC(C)Cn1c2c([nH]c1=S)n(C)c(=O)n(C)c2=O ZINC000100887290 277516091 /nfs/dbraw/zinc/51/60/91/277516091.db2.gz RCXGFKNRYAZZSU-UHFFFAOYSA-N 0 0 268.342 0.378 40 0 CCABRN Cc1cc2nc3c(c(=O)n(C)c(=O)n3C)n2c(C)c1 ZINC000000268643 278764160 /nfs/dbraw/zinc/76/41/60/278764160.db2.gz HYXYOOXABPRFRA-UHFFFAOYSA-N 0 0 258.281 0.502 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)[C@@H]1CCOC1)CC2 ZINC000096090940 279176560 /nfs/dbraw/zinc/17/65/60/279176560.db2.gz XUOGLHCNKMUBNH-LLVKDONJSA-N 0 0 261.325 0.749 40 0 CCABRN CC(C)N[C@@]1(N(C)C)N=C(N(C)C)N=C(N(C)C)O1 ZINC000019327990 279627238 /nfs/dbraw/zinc/62/72/38/279627238.db2.gz OOMMAJGEAJFYPR-LBPRGKRZSA-N 0 0 270.381 0.023 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1CO ZINC000218147891 280029118 /nfs/dbraw/zinc/02/91/18/280029118.db2.gz HDPKGKXOHBVRTA-JIMOISOXSA-N 0 0 284.333 0.924 40 0 CCABRN Cc1c(-c2c(N)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000026329978 280195231 /nfs/dbraw/zinc/19/52/31/280195231.db2.gz KMPHAJPCRWBVSH-UHFFFAOYSA-N 0 0 283.287 0.330 40 0 CCABRN CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@@H]21 ZINC000096043416 289004255 /nfs/dbraw/zinc/00/42/55/289004255.db2.gz HVSQGHIYWWGIAY-JHJVBQTASA-N 0 0 290.367 0.796 40 0 CCABRN CN1C(=O)C2(CCN(C(=O)CO)CC2)[C@@H]1c1ccccc1 ZINC000096080443 289791512 /nfs/dbraw/zinc/79/15/12/289791512.db2.gz GXMGCKYHROHPFY-AWEZNQCLSA-N 0 0 288.347 0.801 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 ZINC000108531057 290576018 /nfs/dbraw/zinc/57/60/18/290576018.db2.gz QIABZXMMJCGBDT-ONGXEEELSA-N 0 0 260.359 0.184 40 0 CCABRN Cn1nccc1C(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257237093 294580410 /nfs/dbraw/zinc/58/04/10/294580410.db2.gz HFDWBUPUHYVSHX-LLVKDONJSA-N 0 0 261.285 0.357 40 0 CCABRN COc1ccc([C@H]2CN(CC(N)=O)CCN2C(C)=O)cc1 ZINC000072366602 295250135 /nfs/dbraw/zinc/25/01/35/295250135.db2.gz YPUGKTSDRXXAQW-CQSZACIVSA-N 0 0 291.351 0.386 40 0 CCABRN CS(=O)(=O)N1CCCC[C@H]1c1cc(=O)n2cc[nH]c2n1 ZINC000257279656 295516774 /nfs/dbraw/zinc/51/67/74/295516774.db2.gz OHPKSPCTWQULIA-JTQLQIEISA-N 0 0 296.352 0.922 40 0 CCABRN O=S(=O)(N1CCC[C@@H]1c1cnccn1)N1CCOCC1 ZINC000257219267 304755704 /nfs/dbraw/zinc/75/57/04/304755704.db2.gz DGFDGJKCLVCBMY-GFCCVEGCSA-N 0 0 298.368 0.191 40 0 CCABRN Cc1cccnc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257278838 302233569 /nfs/dbraw/zinc/23/35/69/302233569.db2.gz ODVXOKHKSFQRMR-FZMZJTMJSA-N 0 0 262.309 0.756 40 0 CCABRN COC(=O)c1cn(C)nc1I ZINC000408717882 326821682 /nfs/dbraw/zinc/82/16/82/326821682.db2.gz ZLYOYYFLZIJDJN-UHFFFAOYSA-N 0 0 266.038 0.811 40 0 CCABRN CN(C)C(=O)Cn1nc(-c2cccs2)cc(N)c1=O ZINC000072398194 327110308 /nfs/dbraw/zinc/11/03/08/327110308.db2.gz JXUQLGBDNMTJEM-UHFFFAOYSA-N 0 0 278.337 0.642 40 0 CCABRN CCOC(=O)[C@H]1CN(c2cccc(C)c2)C(=O)C(=O)N1 ZINC000225794392 333182530 /nfs/dbraw/zinc/18/25/30/333182530.db2.gz JWKOMGHBCHERMH-LLVKDONJSA-N 0 0 276.292 0.390 40 0 CCABRN C[C@H]([NH3+])C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000521825125 333191153 /nfs/dbraw/zinc/19/11/53/333191153.db2.gz JSZTUHUBFAKSMW-ONGXEEELSA-N 0 0 278.308 0.105 40 0 CCABRN O=C(CCn1cncn1)N1CCC[C@@H]1Cn1ccnc1 ZINC000426627206 534505240 /nfs/dbraw/zinc/50/52/40/534505240.db2.gz DKCOHCXEJSXAOD-GFCCVEGCSA-N 0 0 274.328 0.556 40 0 CCABRN CCNC(=O)c1cc(S(=O)(=O)NCCO)ccc1C ZINC000408605007 528226278 /nfs/dbraw/zinc/22/62/78/528226278.db2.gz MJSBYFDGFVSLNA-UHFFFAOYSA-N 0 0 286.353 0.015 40 0 CCABRN CC(C)n1nc(N)cc1C(=O)NC[C@H]1CCCO1 ZINC000685936488 567103629 /nfs/dbraw/zinc/10/36/29/567103629.db2.gz AKAONBYECDHZOX-SECBINFHSA-N 0 0 252.318 0.955 40 0 CCABRN CN(C)C(=O)c1ccc(N2C(=O)c3cnncc3C2=O)cc1 ZINC000408977158 230411084 /nfs/dbraw/zinc/41/10/84/230411084.db2.gz VOTJPQYJGUWQNU-UHFFFAOYSA-N 0 0 296.286 0.979 40 0 CCABRN COc1ccc([C@@H](N)c2nc(CO)n[nH]2)cc1OC ZINC000095533913 185006955 /nfs/dbraw/zinc/00/69/55/185006955.db2.gz FJRJRYDKTLRGGC-LLVKDONJSA-N 0 0 264.285 0.362 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1 ZINC000096042905 185070176 /nfs/dbraw/zinc/07/01/76/185070176.db2.gz KWWUYYFMHKAVSZ-MELADBBJSA-N 0 0 292.383 0.488 40 0 CCABRN CN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)C1CC1)C2 ZINC000096049987 185074617 /nfs/dbraw/zinc/07/46/17/185074617.db2.gz WZWQOLYJUYCLEC-ZDUSSCGKSA-N 0 0 286.397 0.956 40 0 CCABRN CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 ZINC000096057774 185078104 /nfs/dbraw/zinc/07/81/04/185078104.db2.gz MZJFRKDUZJIKES-QJPTWQEYSA-N 0 0 263.297 0.495 40 0 CCABRN CCn1ncc2c1[C@@H](COC)CN(S(=O)(=O)CC)C2 ZINC000096060170 185080259 /nfs/dbraw/zinc/08/02/59/185080259.db2.gz CTCXFXJSAMQEKT-LLVKDONJSA-N 0 0 287.385 0.798 40 0 CCABRN O=C(NC1CCC1)[C@H]1CCC2(CN(c3nncs3)C2)O1 ZINC000096078058 185090048 /nfs/dbraw/zinc/09/00/48/185090048.db2.gz AEEIYSXSZPJXDY-SNVBAGLBSA-N 0 0 294.380 0.945 40 0 CCABRN Cc1ccc(CS(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 ZINC000096081154 185090481 /nfs/dbraw/zinc/09/04/81/185090481.db2.gz SBZUPGQACWNHHH-OLZOCXBDSA-N 0 0 294.376 0.788 40 0 CCABRN COCC(=O)N1CCn2c(COC)cnc2[C@H]1C ZINC000096109584 185099444 /nfs/dbraw/zinc/09/94/44/185099444.db2.gz WPPATGVKHNLMRW-SECBINFHSA-N 0 0 253.302 0.579 40 0 CCABRN COc1ccc(Br)c(CO)c1OCC(N)=O ZINC000095095171 349589804 /nfs/dbraw/zinc/58/98/04/349589804.db2.gz VOPORMIBJMQQET-UHFFFAOYSA-N 0 0 290.113 0.814 40 0 CCABRN CCS(=O)(=O)N1CCC2(CCN(C)C2=O)CC1 ZINC000096046728 349616808 /nfs/dbraw/zinc/61/68/08/349616808.db2.gz RYQNYQUCLZVYNK-UHFFFAOYSA-N 0 0 260.359 0.280 40 0 CCABRN CNC(=O)[C@@]12CCO[C@@H]1CCN(C(=O)N1CCCC1)C2 ZINC000096038774 349617013 /nfs/dbraw/zinc/61/70/13/349617013.db2.gz GNKXHAYKBLPCJT-BXUZGUMPSA-N 0 0 281.356 0.429 40 0 CCABRN CC(=O)N1CCOCC2(CCN(c3cnccn3)CC2)C1 ZINC000096078288 349617968 /nfs/dbraw/zinc/61/79/68/349617968.db2.gz YFGNSKXGDWCTCF-UHFFFAOYSA-N 0 0 290.367 0.942 40 0 CCABRN Cn1ccs/c1=N\C(=O)CNC(=O)C(C)(C)C ZINC000102915875 349686417 /nfs/dbraw/zinc/68/64/17/349686417.db2.gz KIMZRVMFMAOZHZ-RAXLEYEMSA-N 0 0 255.343 0.676 40 0 CCABRN COc1ccc(N(CCCC(N)=O)S(C)(=O)=O)cc1 ZINC000113966457 349820049 /nfs/dbraw/zinc/82/00/49/349820049.db2.gz PHBZDDUFTAOPMI-UHFFFAOYSA-N 0 0 286.353 0.727 40 0 CCABRN CC(=O)Nc1nnc([C@H](O)[C@H](O)c2cccc(N)c2)s1 ZINC000085399066 179051151 /nfs/dbraw/zinc/05/11/51/179051151.db2.gz RRPQGGLNQGDPPS-NXEZZACHSA-N 0 0 294.336 0.846 40 0 CCABRN COc1cccc(CC(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)c1 ZINC000085469274 179074457 /nfs/dbraw/zinc/07/44/57/179074457.db2.gz SLNPWNWHEQXELM-OUCADQQQSA-N 0 0 279.336 0.486 40 0 CCABRN CCn1c(=O)c2[nH]c(=S)[nH]c2n(C2CC2)c1=O ZINC000001573643 347957075 /nfs/dbraw/zinc/95/70/75/347957075.db2.gz PCVYEFHXUQMYJV-UHFFFAOYSA-N 0 0 252.299 0.530 40 0 CCABRN CCCn1nnc(NC(=S)NC(=O)CC(C)C)n1 ZINC000000568956 347950546 /nfs/dbraw/zinc/95/05/46/347950546.db2.gz FUYQOUINGDRKPT-UHFFFAOYSA-N 0 0 270.362 0.942 40 0 CCABRN CC[C@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000013582044 348027697 /nfs/dbraw/zinc/02/76/97/348027697.db2.gz ITUFYCFAWWMKEL-ZETCQYMHSA-N 0 0 297.336 0.293 40 0 CCABRN Cc1cc(CN(CCO)Cc2cc(C)n(C)n2)nn1C ZINC000003852206 347986179 /nfs/dbraw/zinc/98/61/79/347986179.db2.gz OMKSTRPFHOHDTN-UHFFFAOYSA-N 0 0 277.372 0.765 40 0 CCABRN C[C@@]1(CO)[NH2+][C@H](C(=O)[O-])C[C@@H]2c3ccccc3N[C@H]21 ZINC000003847515 347986756 /nfs/dbraw/zinc/98/67/56/347986756.db2.gz VFBFHQPANIJOSR-LEKOTGGOSA-N 0 0 262.309 0.762 40 0 CCABRN CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)C1=O ZINC000004344758 347993185 /nfs/dbraw/zinc/99/31/85/347993185.db2.gz RFZBVKYVEUTCMN-SECBINFHSA-N 0 0 267.306 0.839 40 0 CCABRN O=c1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c2ccccc12 ZINC000005642783 348002384 /nfs/dbraw/zinc/00/23/84/348002384.db2.gz OILOXGIUGAENRX-QMMMGPOBSA-N 0 0 280.305 0.049 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H]2[C@H]1CC[C@H]2Cn1cccn1 ZINC000253490477 352536586 /nfs/dbraw/zinc/53/65/86/352536586.db2.gz IVDSREPZQQNFEC-YNEHKIRRSA-N 0 0 299.396 0.712 40 0 CCABRN CN1CCN(C(=O)COC(=O)c2ccc(C=O)cc2)CC1 ZINC000008091746 348010263 /nfs/dbraw/zinc/01/02/63/348010263.db2.gz CDKDJFIVVIFQRP-UHFFFAOYSA-N 0 0 290.319 0.430 40 0 CCABRN Cc1n[nH]c(=O)c2c1[C@@H](c1ccco1)n1nnnc1N2 ZINC000010298560 348015120 /nfs/dbraw/zinc/01/51/20/348015120.db2.gz SKCUVHAEZQIMOW-SECBINFHSA-N 0 0 271.240 0.765 40 0 CCABRN CC(C)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000013284682 348026572 /nfs/dbraw/zinc/02/65/72/348026572.db2.gz IOCWOIVPUXQAGB-UHFFFAOYSA-N 0 0 264.329 0.559 40 0 CCABRN Cn1c2ccc(S(=O)(=O)NC3CC3)cc2oc1=O ZINC000019936527 348073872 /nfs/dbraw/zinc/07/38/72/348073872.db2.gz HZMRGDOLNXMUET-UHFFFAOYSA-N 0 0 268.294 0.572 40 0 CCABRN Cc1cc(C)cc(OCC(=O)N2CCN(C=O)CC2)c1 ZINC000014396667 348035713 /nfs/dbraw/zinc/03/57/13/348035713.db2.gz WHLBABIPEAULOI-UHFFFAOYSA-N 0 0 276.336 0.983 40 0 CCABRN CCOCCOC(=O)CCC(=O)OCCOCC ZINC000016688000 348050034 /nfs/dbraw/zinc/05/00/34/348050034.db2.gz SWQUTKGVXGTROS-UHFFFAOYSA-N 0 0 262.302 0.926 40 0 CCABRN COCCCOC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000017140110 348052586 /nfs/dbraw/zinc/05/25/86/348052586.db2.gz CWNZICFFUYCKTA-SECBINFHSA-N 0 0 262.306 0.331 40 0 CCABRN Cc1nc(N)n(C2=CC(=O)N(c3ccc(C)cc3)C2=O)n1 ZINC000030874355 348121199 /nfs/dbraw/zinc/12/11/99/348121199.db2.gz BXMKFDCMNHVLTI-UHFFFAOYSA-N 0 0 283.291 0.891 40 0 CCABRN COC(=O)[C@@H](C)N(C(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000032641417 348135980 /nfs/dbraw/zinc/13/59/80/348135980.db2.gz XXZRYAZAVGYSKN-NXEZZACHSA-N 0 0 291.369 0.220 40 0 CCABRN Cc1ccc(N[C@H](C(N)=O)[C@@H]2C(=O)NC(=O)N[C@H]2C)cc1 ZINC000035047134 348154092 /nfs/dbraw/zinc/15/40/92/348154092.db2.gz FEBUAVCDVFWLDD-GDPRMGEGSA-N 0 0 290.323 0.105 40 0 CCABRN C[C@@H](Oc1cccc(N)c1)C(=O)NCCN1CCOCC1 ZINC000041483467 348255378 /nfs/dbraw/zinc/25/53/78/348255378.db2.gz VYAVVXIGJOJGPH-GFCCVEGCSA-N 0 0 293.367 0.485 40 0 CCABRN CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000047081159 348370909 /nfs/dbraw/zinc/37/09/09/348370909.db2.gz GIQJZCNBOGMBFL-NSHDSACASA-N 0 0 282.365 0.833 40 0 CCABRN Cn1ccnc1N1CCN(C(=O)c2cnccn2)CC1 ZINC000056903711 348596421 /nfs/dbraw/zinc/59/64/21/348596421.db2.gz VHTZZFQJPNRHRP-UHFFFAOYSA-N 0 0 272.312 0.173 40 0 CCABRN CCNS(=O)(=O)c1cc(OC)c(OC)cc1N ZINC000060189182 348641592 /nfs/dbraw/zinc/64/15/92/348641592.db2.gz CHLMHTRQOSDLHH-UHFFFAOYSA-N 0 0 260.315 0.584 40 0 CCABRN O=C(c1ccno1)N1C[C@@H]2[C@H](C1)OCC(=O)N2CC1CC1 ZINC000067897469 348789663 /nfs/dbraw/zinc/78/96/63/348789663.db2.gz XJUZMHYRIMIGEC-PWSUYJOCSA-N 0 0 291.307 0.136 40 0 biogenic,in-vitro CCABRN O=C(NC1CCOCC1)[C@H]1CCCN(c2cccnn2)C1 ZINC000072366516 348921315 /nfs/dbraw/zinc/92/13/15/348921315.db2.gz CFIMUVWKVJWCMS-LBPRGKRZSA-N 0 0 290.367 0.988 40 0 CCABRN Cc1cc(C)nc(N2CCN(C(=O)c3cnccn3)CC2)n1 ZINC000072368281 348922250 /nfs/dbraw/zinc/92/22/50/348922250.db2.gz HOGCZVDCWUSCCO-UHFFFAOYSA-N 0 0 298.350 0.846 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)c1ccn(C)n1)C2 ZINC000108534730 186221876 /nfs/dbraw/zinc/22/18/76/186221876.db2.gz XAAMYSSKJNNYOB-IAQYHMDHSA-N 0 0 290.367 0.799 40 0 CCABRN CN1CCO[C@H]2CCN(C(=O)c3cccnc3)C[C@@H]21 ZINC000108533067 186222173 /nfs/dbraw/zinc/22/21/73/186222173.db2.gz UTRVVNFSAGVYNR-STQMWFEESA-N 0 0 261.325 0.627 40 0 CCABRN Cc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1N ZINC000217416734 351947819 /nfs/dbraw/zinc/94/78/19/351947819.db2.gz SPERGAAPXBAMAQ-MNOVXSKESA-N 0 0 256.327 0.147 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](O)[C@@H]1O ZINC000225505774 352007441 /nfs/dbraw/zinc/00/74/41/352007441.db2.gz AFNULRFJILDRLL-STRQVWJDSA-N 0 0 298.314 0.704 40 0 biogenic,in-vitro CCABRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218539915 351959783 /nfs/dbraw/zinc/95/97/83/351959783.db2.gz JCGXZSDWZYIQHX-OBJOEFQTSA-N 0 0 297.376 0.789 40 0 CCABRN COC[C@@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218543583 351959923 /nfs/dbraw/zinc/95/99/23/351959923.db2.gz OTUJAIPKISDJAE-GRYCIOLGSA-N 0 0 273.329 0.680 40 0 CCABRN CNS(=O)(=O)c1ncn(C)c1Br ZINC000218815876 351961573 /nfs/dbraw/zinc/96/15/73/351961573.db2.gz BBDAOYBHQPIHLG-UHFFFAOYSA-N 0 0 254.109 0.091 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767373 351961644 /nfs/dbraw/zinc/96/16/44/351961644.db2.gz DJIJAFKMVXJROD-ONGXEEELSA-N 0 0 282.344 0.612 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763850 351961840 /nfs/dbraw/zinc/96/18/40/351961840.db2.gz NTTIFIYCPRVWFR-SNVBAGLBSA-N 0 0 295.343 0.107 40 0 CCABRN Cc1cccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)c1 ZINC000223263326 351986417 /nfs/dbraw/zinc/98/64/17/351986417.db2.gz QPCPKROHTWAIDU-UHFFFAOYSA-N 0 0 298.349 0.746 40 0 CCABRN COc1cc(NC(=S)NC[C@H]2CCCO2)ncn1 ZINC000225182714 352001106 /nfs/dbraw/zinc/00/11/06/352001106.db2.gz CMMRLJSMDLOCCE-MRVPVSSYSA-N 0 0 268.342 0.951 40 0 CCABRN Cc1nn(C)c(C)c1C(=O)NCCSc1nc[nH]n1 ZINC000225884128 352016529 /nfs/dbraw/zinc/01/65/29/352016529.db2.gz JFOVVXWRMJAHJN-UHFFFAOYSA-N 0 0 280.357 0.677 40 0 CCABRN CC(C)(C)CNC(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000226046290 352018638 /nfs/dbraw/zinc/01/86/38/352018638.db2.gz MSJMHIOGLGUVIM-UHFFFAOYSA-N 0 0 276.402 0.820 40 0 CCABRN CN(C)C(=O)[C@@H]1CN(c2ncccn2)Cc2ccnn21 ZINC000248001778 352429315 /nfs/dbraw/zinc/42/93/15/352429315.db2.gz NVFALGBNARUUNR-NSHDSACASA-N 0 0 272.312 0.323 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCCCN1CCO ZINC000257264832 352551942 /nfs/dbraw/zinc/55/19/42/352551942.db2.gz LWDOAAPKFVGSCY-VIFPVBQESA-N 0 0 273.358 0.333 40 0 CCABRN NC(=O)c1cc(C[C@@H]2CCCN(c3ccncn3)C2)ncn1 ZINC000257229956 352551959 /nfs/dbraw/zinc/55/19/59/352551959.db2.gz GADDMDAIJOOFSK-NSHDSACASA-N 0 0 298.350 0.825 40 0 CCABRN CN(C)c1nccnc1[C@@H]1CN(c2cnccn2)CCO1 ZINC000257227137 352552305 /nfs/dbraw/zinc/55/23/05/352552305.db2.gz FNWIYMDYJPIKCB-NSHDSACASA-N 0 0 286.339 0.911 40 0 CCABRN CC(=O)NC[C@@H]1CN(c2ccnc3ccncc32)CCO1 ZINC000267986204 352802321 /nfs/dbraw/zinc/80/23/21/352802321.db2.gz QEDIVTLLYYGUPQ-GFCCVEGCSA-N 0 0 286.335 0.971 40 0 CCABRN CCS(=O)(=O)NCC(=O)N1CCC[C@@H]1c1cc[nH]n1 ZINC000332345494 354650174 /nfs/dbraw/zinc/65/01/74/354650174.db2.gz GBOVZRXHZSAJHC-SNVBAGLBSA-N 0 0 286.357 0.013 40 0 CCABRN CO[C@H]1CCOC2(CN(C(=O)[C@H]3CCOC3)C2)C1 ZINC000575405484 359043840 /nfs/dbraw/zinc/04/38/40/359043840.db2.gz STNUZAIEUCUMPI-QWRGUYRKSA-N 0 0 255.314 0.429 40 0 CCABRN CO[C@H]1CN(C(=O)CCc2cccnc2)C[C@@H]1CC(N)=O ZINC000585275764 359258289 /nfs/dbraw/zinc/25/82/89/359258289.db2.gz AEFZVRAUGVXSRJ-STQMWFEESA-N 0 0 291.351 0.363 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccnc(C)c2)C[C@@H]1CC(N)=O ZINC000585276777 359258434 /nfs/dbraw/zinc/25/84/34/359258434.db2.gz ITXWAXCXIZRLJQ-RYUDHWBXSA-N 0 0 277.324 0.352 40 0 CCABRN CC(=O)N1C[C@H](O)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 ZINC000585280134 359259191 /nfs/dbraw/zinc/25/91/91/359259191.db2.gz BAZPZRJCTRPFON-GJZGRUSLSA-N 0 0 290.363 0.874 40 0 CCABRN CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cnco1 ZINC000585277440 359259238 /nfs/dbraw/zinc/25/92/38/359259238.db2.gz WQLXCKMQRQDJIU-QWRGUYRKSA-N 0 0 295.339 0.820 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)CSC)Cc2ccnn21 ZINC000585095327 359247842 /nfs/dbraw/zinc/24/78/42/359247842.db2.gz NETWSCVEFRENSW-JTQLQIEISA-N 0 0 282.369 0.266 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)C2CC(F)C2)Cc2ccnn21 ZINC000585095356 359248272 /nfs/dbraw/zinc/24/82/72/359248272.db2.gz QSFRZZXWDCRMHC-RTYFJBAXSA-N 0 0 294.330 0.651 40 0 CCABRN CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ncn(C)n1 ZINC000585108434 359248782 /nfs/dbraw/zinc/24/87/82/359248782.db2.gz JLZJRZGSHTZDPH-NXEZZACHSA-N 0 0 277.328 0.041 40 0 CCABRN COCCN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O ZINC000585107841 359249436 /nfs/dbraw/zinc/24/94/36/359249436.db2.gz RGSZNSYBNYSCFC-NEPJUHHUSA-N 0 0 298.358 0.832 40 0 CCABRN CNC(=O)C[C@H]1CN(Cc2ccncc2)Cc2ccnn21 ZINC000585112201 359250768 /nfs/dbraw/zinc/25/07/68/359250768.db2.gz MWXYEWKJZABMSK-AWEZNQCLSA-N 0 0 285.351 0.971 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@]2(COC)CC(N)=O)n1 ZINC000585276729 359257809 /nfs/dbraw/zinc/25/78/09/359257809.db2.gz HVUPGPVQDYZGLD-CQSZACIVSA-N 0 0 294.355 0.400 40 0 CCABRN CCSC1=NC(=O)C2=c3ccccc3=NC(C)(C)N2N1 ZINC000588224982 359318926 /nfs/dbraw/zinc/31/89/26/359318926.db2.gz DOHAJMLJMYIARS-UHFFFAOYSA-N 0 0 288.376 0.620 40 0 CCABRN CN(C(=O)C1(c2ccccc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585287329 359260534 /nfs/dbraw/zinc/26/05/34/359260534.db2.gz XTWIPABSHUMJCT-MCIONIFRSA-N 0 0 291.347 0.297 40 0 CCABRN CO[C@@H]1COC[C@@H](CNC(=O)c2ccc(C)c(F)c2)[C@@H]1O ZINC000585283388 359260903 /nfs/dbraw/zinc/26/09/03/359260903.db2.gz ALBZOIUBTPHBMB-BNOWGMLFSA-N 0 0 297.326 0.886 40 0 CCABRN CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000585289852 359261579 /nfs/dbraw/zinc/26/15/79/359261579.db2.gz LBABDWNDUNWFEY-MBWJUEOUSA-N 0 0 279.340 0.166 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnco2)[C@@H]1OC ZINC000585288209 359261700 /nfs/dbraw/zinc/26/17/00/359261700.db2.gz RMALYDLBMSAQAQ-IEBDPFPHSA-N 0 0 270.285 0.175 40 0 CCABRN CCCCc1nc(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)c[nH]1 ZINC000585290866 359262173 /nfs/dbraw/zinc/26/21/73/359262173.db2.gz IHTUBDGECBCDSH-NFAWXSAZSA-N 0 0 297.399 0.959 40 0 CCABRN CCCCc1nc(CN(C)C[C@@H]2COC[C@@H](O)[C@H]2O)c[nH]1 ZINC000585292286 359263898 /nfs/dbraw/zinc/26/38/98/359263898.db2.gz ZVAYQMLCOSRUGS-KYOSRNDESA-N 0 0 297.399 0.552 40 0 CCABRN Cn1nccc1S(=O)(=O)NCC[C@H]1CCOC1 ZINC000329640858 202426833 /nfs/dbraw/zinc/42/68/33/202426833.db2.gz XIHGPZJOFCVGBO-VIFPVBQESA-N 0 0 259.331 0.125 40 0 CCABRN Cc1ccccc1NC(=O)CN(C)S(=O)(=O)N(C)C ZINC000225962010 189768156 /nfs/dbraw/zinc/76/81/56/189768156.db2.gz ONWJZNUSWRWTAE-UHFFFAOYSA-N 0 0 285.369 0.672 40 0 CCABRN O=c1ccc(F)cn1Cc1nnnn1CC1CCOCC1 ZINC000277444841 193656284 /nfs/dbraw/zinc/65/62/84/193656284.db2.gz HJBHOPORFGALES-UHFFFAOYSA-N 0 0 293.302 0.449 40 0 CCABRN Cc1ccc(C[C@@H]2COCCN(S(C)(=O)=O)C2)nc1 ZINC000257200687 190010798 /nfs/dbraw/zinc/01/07/98/190010798.db2.gz AEMVSDNDQIMBRC-LBPRGKRZSA-N 0 0 284.381 0.841 40 0 CCABRN COCC(=O)N1CCC[C@@H](c2ncc(C(N)=O)c(C)n2)C1 ZINC000257207414 190011872 /nfs/dbraw/zinc/01/18/72/190011872.db2.gz BHQRPLWEHIMAKA-SNVBAGLBSA-N 0 0 292.339 0.236 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccncn2)[C@H]1O ZINC000257211479 190011993 /nfs/dbraw/zinc/01/19/93/190011993.db2.gz BZADZHUGAPHSML-JHJVBQTASA-N 0 0 279.340 0.867 40 0 CCABRN O=S(=O)(N1CCCC1)N1CCC[C@H](c2cnccn2)C1 ZINC000257253532 190020576 /nfs/dbraw/zinc/02/05/76/190020576.db2.gz JZHQWGIUFOLNEY-LBPRGKRZSA-N 0 0 296.396 0.997 40 0 CCABRN O=C(c1ccnnc1)N1CCC[C@@H](c2ccnc(=O)[nH]2)C1 ZINC000257249173 190020004 /nfs/dbraw/zinc/02/00/04/190020004.db2.gz JHDBPTUGUNKQIN-LLVKDONJSA-N 0 0 285.307 0.992 40 0 CCABRN O=C(Cc1cccs1)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257267923 190023422 /nfs/dbraw/zinc/02/34/22/190023422.db2.gz MJLXWGDMHMQPOH-CKYFFXLPSA-N 0 0 255.339 0.681 40 0 CCABRN CN(C)C(=O)[C@@H]1CCN(C(=O)c2cncs2)C1 ZINC000257270272 190024148 /nfs/dbraw/zinc/02/41/48/190024148.db2.gz MTLYAQLBGMVCKY-MRVPVSSYSA-N 0 0 253.327 0.693 40 0 CCABRN Cn1nccc1CN1CCO[C@H](c2cccc(N)n2)C1 ZINC000257279571 190025610 /nfs/dbraw/zinc/02/56/10/190025610.db2.gz OHGLJLLOKMQOOM-ZDUSSCGKSA-N 0 0 273.340 0.971 40 0 CCABRN O=C1CO[C@@H]2CCN(Cc3ccc(Cl)cn3)C[C@@H]2N1 ZINC000257286212 190026681 /nfs/dbraw/zinc/02/66/81/190026681.db2.gz PKSWHRLWHHZJGM-NWDGAFQWSA-N 0 0 281.743 0.824 40 0 CCABRN CN(C)S(=O)(=O)N1CC[C@H](c2ccnc3nccn32)C1 ZINC000257311677 190031840 /nfs/dbraw/zinc/03/18/40/190031840.db2.gz UKOYPSOZKZWJJD-JTQLQIEISA-N 0 0 295.368 0.325 40 0 CCABRN CCc1cc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)on1 ZINC000257304766 190030065 /nfs/dbraw/zinc/03/00/65/190030065.db2.gz SNCBUYGWTNRYDW-NQBHXWOUSA-N 0 0 290.323 0.928 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2cc(C(C)C)no2)CCO1 ZINC000257301338 190030448 /nfs/dbraw/zinc/03/04/48/190030448.db2.gz RYAIAJXYUYGIPJ-CQSZACIVSA-N 0 0 295.339 0.775 40 0 CCABRN Cc1noc(C)c1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257303953 190030778 /nfs/dbraw/zinc/03/07/78/190030778.db2.gz SJLRSVPADYUGFD-ZFWWWQNUSA-N 0 0 294.351 0.976 40 0 CCABRN Nc1nccnc1[C@H]1CN(C(=O)c2ccnnc2)CCO1 ZINC000257306590 190031204 /nfs/dbraw/zinc/03/12/04/190031204.db2.gz SUYPLPXSATXQNT-SNVBAGLBSA-N 0 0 286.295 0.063 40 0 CCABRN Cc1ccc(C(=O)N2CCN(C(C)C)[C@H](C(N)=O)C2)cn1 ZINC000257314393 190032849 /nfs/dbraw/zinc/03/28/49/190032849.db2.gz UWTJUYGUFQACFB-ZDUSSCGKSA-N 0 0 290.367 0.410 40 0 CCABRN CC(=O)NCc1c[nH]c([C@@H]2CCN(c3ncccn3)C2)n1 ZINC000257320005 190033821 /nfs/dbraw/zinc/03/38/21/190033821.db2.gz VUYIKNGVZCRTRY-LLVKDONJSA-N 0 0 286.339 0.830 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@H]1c1ccnc(=O)[nH]1 ZINC000257340958 190036895 /nfs/dbraw/zinc/03/68/95/190036895.db2.gz ZIGGJIKCTFHMGX-LBPRGKRZSA-N 0 0 292.339 0.178 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2cccn2C)CCO1 ZINC000257340005 190037388 /nfs/dbraw/zinc/03/73/88/190037388.db2.gz ZECQKAUQEPHRSU-ZDUSSCGKSA-N 0 0 265.313 0.002 40 0 CCABRN CC(C)(C)OC(=O)Cn1c(=O)[nH]c2scnc2c1=O ZINC000261506724 190039754 /nfs/dbraw/zinc/03/97/54/190039754.db2.gz AKPSJZYGZIOCSK-UHFFFAOYSA-N 0 0 283.309 0.900 40 0 CCABRN Nc1nn(Cc2ccccc2)cc1C(=O)N1CCOCC1 ZINC000005603760 260018825 /nfs/dbraw/zinc/01/88/25/260018825.db2.gz TWWHUFJYGVIVHD-UHFFFAOYSA-N 0 0 286.335 0.986 40 0 CCABRN NC(=O)N1CC[C@]2(C[C@H]2C(=O)Nc2cccnc2)C1 ZINC000096159198 256813739 /nfs/dbraw/zinc/81/37/39/256813739.db2.gz WYEHCYSTUHTJKV-GWCFXTLKSA-N 0 0 260.297 0.811 40 0 CCABRN Cc1occc1C(=O)N1CC[C@H]2[C@H]1CCN2S(C)(=O)=O ZINC000096184493 256814746 /nfs/dbraw/zinc/81/47/46/256814746.db2.gz JCGSWCRTGXUXRG-NEPJUHHUSA-N 0 0 298.364 0.836 40 0 CCABRN O[C@@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1nc(C(F)(F)F)nc1N2 ZINC000004772841 388759690 /nfs/dbraw/zinc/75/96/90/388759690.db2.gz JAJQCHRNDZFNPR-MBSOANJMSA-N 0 0 278.190 0.097 40 0 CCABRN COc1ccc(CC(=O)N2CCN(C=O)CC2)cc1OC ZINC000010282835 388767175 /nfs/dbraw/zinc/76/71/75/388767175.db2.gz XXXDLTGJJSSXFT-UHFFFAOYSA-N 0 0 292.335 0.547 40 0 CCABRN CCOC(=O)N1N=C(N)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 ZINC000035269886 388836693 /nfs/dbraw/zinc/83/66/93/388836693.db2.gz QPGYUAXVMWLYLW-DTWKUNHWSA-N 0 0 298.343 0.966 40 0 CCABRN COc1cccc(C[NH2+]CCCO)c1OCC(=O)[O-] ZINC000062716954 388938974 /nfs/dbraw/zinc/93/89/74/388938974.db2.gz HNAZOSMPQCTPHF-UHFFFAOYSA-N 0 0 269.297 0.631 40 0 CCABRN CNc1ccncc1S(=O)(=O)N1CCOCC1 ZINC000071226896 388956587 /nfs/dbraw/zinc/95/65/87/388956587.db2.gz NKOHQDSJJWQKBQ-UHFFFAOYSA-N 0 0 257.315 0.144 40 0 CCABRN COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@@H](O)C1 ZINC000078217508 388989320 /nfs/dbraw/zinc/98/93/20/388989320.db2.gz DGGYHHOCKGUOEI-PELKAZGASA-N 0 0 259.302 0.968 40 0 CCABRN CN(C)C(=O)c1cnc2n1CCN(Cc1ccncc1)C2 ZINC000096198648 389050431 /nfs/dbraw/zinc/05/04/31/389050431.db2.gz LSYHMFDQTLVXOM-UHFFFAOYSA-N 0 0 285.351 0.996 40 0 CCABRN CS(=O)(=O)N1Cc2cncn2C[C@@H](COCC2CC2)C1 ZINC000096207227 389052682 /nfs/dbraw/zinc/05/26/82/389052682.db2.gz WQYXEEMGDXNASS-GFCCVEGCSA-N 0 0 299.396 0.701 40 0 CCABRN Cc1noc([C@]23COC[C@H]2CN(c2ncc(F)cn2)C3)n1 ZINC000096205805 389052808 /nfs/dbraw/zinc/05/28/08/389052808.db2.gz GJNKVCQFXBILII-NOZJJQNGSA-N 0 0 291.286 0.712 40 0 CCABRN CC(=O)N1CCO[C@@H]2CCN(c3cnccn3)CC[C@@H]21 ZINC000096249503 389057307 /nfs/dbraw/zinc/05/73/07/389057307.db2.gz LTYYUTHMUHTPBL-QWHCGFSZSA-N 0 0 276.340 0.693 40 0 CCABRN Cn1nc(Cn2cccn2)c2c1CN([C@@H]1CCOC1)C2 ZINC000096259119 389057979 /nfs/dbraw/zinc/05/79/79/389057979.db2.gz ULYCOSNBFQBNDS-LLVKDONJSA-N 0 0 273.340 0.769 40 0 CCABRN CC(=O)N1CC[C@@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 ZINC000096268795 389058064 /nfs/dbraw/zinc/05/80/64/389058064.db2.gz NOYJKONUBGBFCQ-TZMCWYRMSA-N 0 0 266.341 0.636 40 0 CCABRN O=c1[nH]cccc1S(=O)(=O)NCc1ccco1 ZINC000096511714 389062701 /nfs/dbraw/zinc/06/27/01/389062701.db2.gz SBPGPNRRMDXTIL-UHFFFAOYSA-N 0 0 254.267 0.446 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(N)cc1 ZINC000096521947 389063918 /nfs/dbraw/zinc/06/39/18/389063918.db2.gz KPASONHDCVQWDW-MNOVXSKESA-N 0 0 259.327 0.098 40 0 CCABRN CS(=O)(=O)[C@@H](CO)[C@@H](O)c1cccc(Cl)c1 ZINC000096521769 389063934 /nfs/dbraw/zinc/06/39/34/389063934.db2.gz LOUMIOJPEHRLBH-UWVGGRQHSA-N 0 0 264.730 0.779 40 0 CCABRN CC(C)NC(=O)[C@@H]1Cn2ncnc2CN(CC2CC2)C1 ZINC000306136535 389090408 /nfs/dbraw/zinc/09/04/08/389090408.db2.gz PWCMNCFGGYHXOP-LBPRGKRZSA-N 0 0 277.372 0.645 40 0 CCABRN CC(C)CN1Cc2[nH]nc(C(=O)N3CCOCC3)c2C1 ZINC000096066704 389044849 /nfs/dbraw/zinc/04/48/49/389044849.db2.gz VTTRLFSJKGMZJR-UHFFFAOYSA-N 0 0 278.356 0.854 40 0 CCABRN COc1cccc(F)c1CN1C[C@@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257299782 389269546 /nfs/dbraw/zinc/26/95/46/389269546.db2.gz RROSSMDRPWPBRH-JSGCOSHPSA-N 0 0 294.326 0.876 40 0 CCABRN CC(=O)N1C[C@@H]2[C@H](C1)Oc1ncccc1C(=O)N2C ZINC000514288698 390466291 /nfs/dbraw/zinc/46/62/91/390466291.db2.gz ACVUNWDDKQAACO-MNOVXSKESA-N 0 0 261.281 0.145 40 0 biogenic,in-vitro CCABRN CCc1nnc2ccc(NCC(C)(C)C(=O)NC)nn21 ZINC000269389692 132163906 /nfs/dbraw/zinc/16/39/06/132163906.db2.gz CEOQNWHFWCMSSX-UHFFFAOYSA-N 0 0 276.344 0.871 40 0 CCABRN O[C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 ZINC000072397377 134987718 /nfs/dbraw/zinc/98/77/18/134987718.db2.gz XOFPTOIYRRFOQY-CYBMUJFWSA-N 0 0 278.356 0.270 40 0 CCABRN CCN(CC)C(=O)CNS(=O)(=O)c1ccc(F)cc1 ZINC000042629768 397397186 /nfs/dbraw/zinc/39/71/86/397397186.db2.gz LEVJZGXBFCINQW-UHFFFAOYSA-N 0 0 288.344 0.972 40 0 CCABRN COCC(=O)N1CC[C@H]2OCCC[C@]2(COC)C1 ZINC000096056775 292178284 /nfs/dbraw/zinc/17/82/84/292178284.db2.gz DLXZKKHQMJTDJO-DGCLKSJQSA-N 0 0 257.330 0.677 40 0 CCABRN COCCCN1C[C@@]2(CC1=O)CCCCN2C(=O)COC ZINC000096071715 292354559 /nfs/dbraw/zinc/35/45/59/292354559.db2.gz AFDXAXOABDNGQS-HNNXBMFYSA-N 0 0 298.383 0.653 40 0 CCABRN CC1=C(C(=O)NCCNC(=O)C2=C(C)OCC2)CCO1 ZINC000001709811 169747543 /nfs/dbraw/zinc/74/75/43/169747543.db2.gz GANQKAHFNYUNAZ-UHFFFAOYSA-N 0 0 280.324 0.607 40 0 CCABRN O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nccnc2c1 ZINC000004860901 170032387 /nfs/dbraw/zinc/03/23/87/170032387.db2.gz CVHBDZGWXVPJAG-JTQLQIEISA-N 0 0 291.332 0.547 40 0 CCABRN Nc1c(C(=O)N2CCOCC2)nnn1-c1ccccc1 ZINC000004984729 170049050 /nfs/dbraw/zinc/04/90/50/170049050.db2.gz VITHQKHGPJPIPP-UHFFFAOYSA-N 0 0 273.296 0.322 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)C=C(CC)C(=O)OC1 ZINC000005028379 170057799 /nfs/dbraw/zinc/05/77/99/170057799.db2.gz ZGQPQRAFXHIDIK-UHFFFAOYSA-N 0 0 270.281 0.992 40 0 CCABRN C[C@H]1CCc2nc(N)nc(CC3CC(=O)NC(=O)C3)c2C1 ZINC000005082363 170064786 /nfs/dbraw/zinc/06/47/86/170064786.db2.gz LQAPHWCVKROGDW-QMMMGPOBSA-N 0 0 288.351 0.779 40 0 CCABRN C[C@@H]1CC[C@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 ZINC000005082353 170065121 /nfs/dbraw/zinc/06/51/21/170065121.db2.gz LREJCOUCRDOELB-KXGXSXBTSA-N 0 0 269.341 0.587 40 0 CCABRN NC(=O)CSc1sc(=O)sc1SCC(N)=O ZINC000005368761 170089883 /nfs/dbraw/zinc/08/98/83/170089883.db2.gz DCVMQNRQRQPENA-UHFFFAOYSA-N 0 0 296.420 0.325 40 0 CCABRN CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 ZINC000005525913 170108702 /nfs/dbraw/zinc/10/87/02/170108702.db2.gz JNWRKVPMVWXNJP-NEPJUHHUSA-N 0 0 278.308 0.504 40 0 CCABRN O[C@@H]1O[C@@H](COc2ccc(Cl)cc2)CO[C@@H]1O ZINC000005568025 170114498 /nfs/dbraw/zinc/11/44/98/170114498.db2.gz LSPAYTALJNMWKD-GARJFASQSA-N 0 0 260.673 0.771 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@H]1C(C)C ZINC000005854918 170147035 /nfs/dbraw/zinc/14/70/35/170147035.db2.gz GHUDFDQSAFRDJZ-VIFPVBQESA-N 0 0 271.313 0.644 40 0 CCABRN COc1cc(C(=O)NC(C)(CO)CO)cc(OC)c1OC ZINC000006263352 170186629 /nfs/dbraw/zinc/18/66/29/170186629.db2.gz NCHDWHNTKUQOSO-UHFFFAOYSA-N 0 0 299.323 0.186 40 0 CCABRN NC(=O)CSC1=N[C@@H]2C=Cc3nsnc3[C@@H]2N1 ZINC000006613364 170218679 /nfs/dbraw/zinc/21/86/79/170218679.db2.gz VUWFSIGZWLMWLZ-CLZZGJSISA-N 0 0 267.339 0.152 40 0 CCABRN Cn1c2[nH]c(Cc3ccsc3)nc2c(=O)n(C)c1=O ZINC000008616128 170343071 /nfs/dbraw/zinc/34/30/71/170343071.db2.gz XOJPCMYMXXGHHJ-UHFFFAOYSA-N 0 0 276.321 0.613 40 0 CCABRN COCCNC(=O)C(=O)N[C@H](C)c1ccc(F)cc1 ZINC000022540473 171390762 /nfs/dbraw/zinc/39/07/62/171390762.db2.gz LHLQBQUNSHBKIB-SECBINFHSA-N 0 0 268.288 0.766 40 0 CCABRN COC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccccc1 ZINC000035178092 172031558 /nfs/dbraw/zinc/03/15/58/172031558.db2.gz XYQQPBFPXGTMHK-GFCCVEGCSA-N 0 0 290.319 0.580 40 0 CCABRN COC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN1 ZINC000039952192 174177311 /nfs/dbraw/zinc/17/73/11/174177311.db2.gz MDYGFJHMKWJTTE-RYUDHWBXSA-N 0 0 278.308 0.816 40 0 CCABRN O=C([O-])[C@H](NC(=O)OCc1ccccc1)[C@@H]1CC[NH2+]C1 ZINC000039957124 174179080 /nfs/dbraw/zinc/17/90/80/174179080.db2.gz IPCBJQFBKDTZNS-VXGBXAGGSA-N 0 0 278.308 0.976 40 0 CCABRN CCCOC(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040166638 174198280 /nfs/dbraw/zinc/19/82/80/174198280.db2.gz IPTQMRNIFZECNZ-SECBINFHSA-N 0 0 251.373 0.865 40 0 CCABRN Nc1cccc(OCC(=O)NCCCN2CCOCC2)c1 ZINC000040302564 174225060 /nfs/dbraw/zinc/22/50/60/174225060.db2.gz PRFGASPYYODABE-UHFFFAOYSA-N 0 0 293.367 0.486 40 0 CCABRN CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@H]12)[C@@H]43 ZINC000072320480 176368909 /nfs/dbraw/zinc/36/89/09/176368909.db2.gz LEYGRBGYJYVHJL-BHSDONMTSA-N 0 0 292.287 0.922 40 0 biogenic,in-vitro CCABRN O=C(c1cnccn1)N1CCC[C@H](CN2CCCC2=O)C1 ZINC000072368278 176383355 /nfs/dbraw/zinc/38/33/55/176383355.db2.gz OWULYAZRXYWGQI-GFCCVEGCSA-N 0 0 288.351 0.951 40 0 CCABRN CNc1cncc([C@H]2CCCN2S(C)(=O)=O)n1 ZINC000072381699 176387565 /nfs/dbraw/zinc/38/75/65/176387565.db2.gz SGQCXVHEVYUUEF-SECBINFHSA-N 0 0 256.331 0.615 40 0 CCABRN CC(=O)N1CCO[C@H](c2ccnc(N(C)C)n2)C1 ZINC000072382247 176388001 /nfs/dbraw/zinc/38/80/01/176388001.db2.gz BGUIHVKZRLQUTA-NSHDSACASA-N 0 0 250.302 0.462 40 0 CCABRN Cc1nc(NCC[S@](C)=O)cc([C@@H]2CN(C)CCO2)n1 ZINC000072387887 176393219 /nfs/dbraw/zinc/39/32/19/176393219.db2.gz LOBQMOHBCZJJSJ-FKIZINRSSA-N 0 0 298.412 0.579 40 0 CCABRN Cc1nc(NCC[S@@](C)=O)cc([C@@H]2CN(C)CCO2)n1 ZINC000072387888 176393488 /nfs/dbraw/zinc/39/34/88/176393488.db2.gz LOBQMOHBCZJJSJ-YUNKPMOVSA-N 0 0 298.412 0.579 40 0 CCABRN NC(=O)c1c[nH]nc1[C@H]1CCCN1C(=O)c1ccccn1 ZINC000072388607 176393543 /nfs/dbraw/zinc/39/35/43/176393543.db2.gz HVWVPLRRYWWRLK-LLVKDONJSA-N 0 0 285.307 0.881 40 0 CCABRN CC(C)C(=O)NCCn1nnn(-c2cccs2)c1=O ZINC000072398377 176396508 /nfs/dbraw/zinc/39/65/08/176396508.db2.gz KOUMNEYDLQTDAN-UHFFFAOYSA-N 0 0 281.341 0.263 40 0 CCABRN CN(C)Cc1cc(C[C@@H]2CC[C@@H]3OC(=O)NC[C@H]3O2)no1 ZINC000077263584 177246622 /nfs/dbraw/zinc/24/66/22/177246622.db2.gz ZYMQHEBBLMUJID-WCFLWFBJSA-N 0 0 295.339 0.935 40 0 biogenic,in-vitro CCABRN CN1C[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O ZINC000077266292 177247587 /nfs/dbraw/zinc/24/75/87/177247587.db2.gz XMSDUWOGMMJGGK-ZDUSSCGKSA-N 0 0 288.351 0.948 40 0 biogenic,in-vitro CCABRN CN1C(=O)CC[C@@H]1C(=O)NCc1nc2cc(F)ccc2[nH]1 ZINC000187369774 544782245 /nfs/dbraw/zinc/78/22/45/544782245.db2.gz CJUJZSCVKOSXCV-LLVKDONJSA-N 0 0 290.298 0.939 40 0 CCABRN CNC(=O)[C@@H]1NCCc2cc(OC)c(OC)cc21 ZINC000005605291 277010513 /nfs/dbraw/zinc/01/05/13/277010513.db2.gz DBXPTZPQXJEWPY-GFCCVEGCSA-N 0 0 250.298 0.637 40 0 CCABRN CC(=O)S[C@@H]1C(=O)N(C)[C@@H](SC(C)=O)C(=O)N1C ZINC000017064426 277094553 /nfs/dbraw/zinc/09/45/53/277094553.db2.gz ZHCFJFXVWQEUHL-AOOOYVTPSA-N 0 0 290.366 0.128 40 0 CCABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)O[C@@H](C)[C@H]1OC(C)=O ZINC000005431232 278220982 /nfs/dbraw/zinc/22/09/82/278220982.db2.gz QKPIXQGRPBEVLX-ODQYCLEESA-N 0 0 274.269 0.548 40 0 CCABRN C[C@H]1CC(=O)n2c(=O)/c(=C\c3cccs3)sc2=N1 ZINC000016608431 278322760 /nfs/dbraw/zinc/32/27/60/278322760.db2.gz ICEBNEBKWASPIQ-QCCBYXMRSA-N 0 0 278.358 0.852 40 0 CCABRN CC1=C(C(N)=O)[C@H](c2ccncc2)N2NN=NC2=N1 ZINC000000071575 278488735 /nfs/dbraw/zinc/48/87/35/278488735.db2.gz RLLHJBCEADFILX-VIFPVBQESA-N 0 0 257.257 0.439 40 0 CCABRN CC[C@@H](C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000013284676 280129392 /nfs/dbraw/zinc/12/93/92/280129392.db2.gz UXKCIZQCJSQAQS-SSDOTTSWSA-N 0 0 250.302 0.484 40 0 CCABRN O=CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000010283813 280333232 /nfs/dbraw/zinc/33/32/32/280333232.db2.gz ZIONMXANBDLPBN-ZDUSSCGKSA-N 0 0 276.292 0.127 40 0 CCABRN CC(F)(F)CC(=O)NC[C@H]1CCCN1S(C)(=O)=O ZINC000408272676 280817320 /nfs/dbraw/zinc/81/73/20/280817320.db2.gz HLKRCFHONSWTHZ-MRVPVSSYSA-N 0 0 284.328 0.572 40 0 CCABRN CC1(C)O[C@@H]2CO[C@H]3OC(C)(C)O[C@]3(CO)[C@@H]2O1 ZINC000004783090 281417444 /nfs/dbraw/zinc/41/74/44/281417444.db2.gz HVDRMLNGZJXRDH-KZFFXBSXSA-N 0 0 260.286 0.377 40 0 CCABRN Cc1nc2c([nH]c(=O)n2-c2cccc(F)c2)c(C(N)=O)n1 ZINC000012114152 282007416 /nfs/dbraw/zinc/00/74/16/282007416.db2.gz MZWNSJZJVFETGI-UHFFFAOYSA-N 0 0 287.254 0.655 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@@]2(CO1)CCCN(c1ncccn1)C2 ZINC000096224837 289027861 /nfs/dbraw/zinc/02/78/61/289027861.db2.gz GDSCWOCXRYVQCD-DOMZBBRYSA-N 0 0 290.367 0.940 40 0 CCABRN CO[C@H]1CO[C@]2(C1)CCCN(S(=O)(=O)N(C)C)C2 ZINC000096107199 294584406 /nfs/dbraw/zinc/58/44/06/294584406.db2.gz WWNOFYLYDDCSPC-MNOVXSKESA-N 0 0 278.374 0.063 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CCCCN2S(C)(=O)=O)n1 ZINC000072381682 301059629 /nfs/dbraw/zinc/05/96/29/301059629.db2.gz IAZDTUKAPKILJM-VIFPVBQESA-N 0 0 271.342 0.565 40 0 CCABRN Cc1cc2ncc(C(=O)N3CCN(C)CC3)c(C)n2n1 ZINC000038829570 301463475 /nfs/dbraw/zinc/46/34/75/301463475.db2.gz YFYIMXYRDDXWSH-UHFFFAOYSA-N 0 0 273.340 0.734 40 0 CCABRN CNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 ZINC000008560255 327734319 /nfs/dbraw/zinc/73/43/19/327734319.db2.gz ABHNOBFJPBVGSF-UHFFFAOYSA-N 0 0 298.364 0.839 40 0 CCABRN S=C(NCCN1CCOCC1)Nc1ccncc1 ZINC000223892609 534458319 /nfs/dbraw/zinc/45/83/19/534458319.db2.gz VNSLCCPHJBTXFY-UHFFFAOYSA-N 0 0 266.370 0.700 40 0 CCABRN CC(C)(C)OC(=O)N1CC(c2nc(CN)no2)C1 ZINC000218700998 534790782 /nfs/dbraw/zinc/79/07/82/534790782.db2.gz AWUQPEMHIGTJIA-UHFFFAOYSA-N 0 0 254.290 0.863 40 0 CCABRN COc1ccc(OC)c(NC(=O)[C@H]2CCC(=O)N2)c1 ZINC000067849205 524863630 /nfs/dbraw/zinc/86/36/30/524863630.db2.gz SUKPNLOYYLTMEN-SECBINFHSA-N 0 0 264.281 0.921 40 0 CCABRN CCNC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113939190 528084592 /nfs/dbraw/zinc/08/45/92/528084592.db2.gz VXEDLXXBAUAQKO-UHFFFAOYSA-N 0 0 292.307 0.867 40 0 CCABRN COCCCNC(=O)c1nn(CC(F)F)cc1N ZINC000685936421 567102976 /nfs/dbraw/zinc/10/29/76/567102976.db2.gz WSXXYRYTKSHYGC-UHFFFAOYSA-N 0 0 262.260 0.497 40 0 CCABRN Nc1cnn(CC(F)(F)F)c1C(=O)NC[C@H]1CCCO1 ZINC000685936410 567104098 /nfs/dbraw/zinc/10/40/98/567104098.db2.gz WDBUQVCBEATWOK-SSDOTTSWSA-N 0 0 292.261 0.936 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C=C(C)C)[C@@H]2CCO[C@@H]21 ZINC000108525294 290616885 /nfs/dbraw/zinc/61/68/85/290616885.db2.gz NFIDTISWIBSEQE-HOSYDEDBSA-N 0 0 252.314 0.315 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(c3nnc(C)s3)C[C@@H]2O1 ZINC000096043222 185070381 /nfs/dbraw/zinc/07/03/81/185070381.db2.gz XGKFRPCYGHUUQQ-AEJSXWLSSA-N 0 0 282.369 0.576 40 0 CCABRN CN(C)C(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1 ZINC000096055700 185075353 /nfs/dbraw/zinc/07/53/53/185075353.db2.gz QOFPNTWXFVYOJO-QWHCGFSZSA-N 0 0 288.351 0.938 40 0 CCABRN CNC(=O)C1=NO[C@]2(CCN(Cc3cccnc3)C2)C1 ZINC000096074486 185088137 /nfs/dbraw/zinc/08/81/37/185088137.db2.gz WBGXBJOFICTSGI-CQSZACIVSA-N 0 0 274.324 0.548 40 0 CCABRN CNC(=O)CN1CC[C@@]12CCN(C(=O)c1cccn1C)C2 ZINC000096076013 185090209 /nfs/dbraw/zinc/09/02/09/185090209.db2.gz IQJZRVHKVGLLIL-OAHLLOKOSA-N 0 0 290.367 0.062 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H]2[C@@H](Cn3cccn3)CC[C@@H]21 ZINC000096082634 185093227 /nfs/dbraw/zinc/09/32/27/185093227.db2.gz IVDSREPZQQNFEC-FRRDWIJNSA-N 0 0 299.396 0.712 40 0 CCABRN Cc1nsc(C(=O)N2[C@@H]3CC[C@H]2CC(O)C3)n1 ZINC000096098502 185097184 /nfs/dbraw/zinc/09/71/84/185097184.db2.gz UMBRENSGSSXEHG-JVHMLUBASA-N 0 0 253.327 0.974 40 0 CCABRN COC(=O)[C@@H](N)CNC(=O)OCc1ccccc1 ZINC000097062512 349625852 /nfs/dbraw/zinc/62/58/52/349625852.db2.gz NXZYGUGYCBEXAB-JTQLQIEISA-N 0 0 252.270 0.413 40 0 CCABRN CC(=O)N[C@H]1CC[C@H]([N@H+](CC(=O)[O-])C2CC2)CC1 ZINC000100177682 349655859 /nfs/dbraw/zinc/65/58/59/349655859.db2.gz YEDOAKMDGPXLAG-PHIMTYICSA-N 0 0 254.330 0.983 40 0 CCABRN CCOC(=O)C(C(=S)NC)=C(N)N1CCCC1 ZINC000104313085 349714235 /nfs/dbraw/zinc/71/42/35/349714235.db2.gz UGSHKGAQXWRNRE-CMDGGOBGSA-N 0 0 257.359 0.362 40 0 CCABRN CNC(=O)[C@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 ZINC000108531060 349748157 /nfs/dbraw/zinc/74/81/57/349748157.db2.gz QIABZXMMJCGBDT-KOLCDFICSA-N 0 0 260.359 0.184 40 0 CCABRN COc1cccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c1 ZINC000085468648 179073886 /nfs/dbraw/zinc/07/38/86/179073886.db2.gz NBCDRFLWZWYOSD-NQBHXWOUSA-N 0 0 265.309 0.557 40 0 CCABRN O=C(COc1ccccc1)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468845 179073956 /nfs/dbraw/zinc/07/39/56/179073956.db2.gz XZLMBQBOWVTERV-DMDPSCGWSA-N 0 0 265.309 0.313 40 0 CCABRN CCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)cc1 ZINC000085468670 179074038 /nfs/dbraw/zinc/07/40/38/179074038.db2.gz JIOKCBLLDUMRLZ-OUCADQQQSA-N 0 0 279.336 0.947 40 0 CCABRN COc1ccccc1OCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468907 179074164 /nfs/dbraw/zinc/07/41/64/179074164.db2.gz VAROYCQZDRZOCD-IJLUTSLNSA-N 0 0 295.335 0.322 40 0 CCABRN CNc1nccnc1[C@@H]1CN(c2ncccn2)CCO1 ZINC000257276305 136594321 /nfs/dbraw/zinc/59/43/21/136594321.db2.gz NTDNVXDPQXUWSC-JTQLQIEISA-N 0 0 272.312 0.886 40 0 CCABRN CCNC(=O)N[C@@H]1[C@@H](c2ccc(OC)cc2)C[C@@H](O)[C@H]1O ZINC000072321565 290813765 /nfs/dbraw/zinc/81/37/65/290813765.db2.gz QCCSEJATDHZGFY-AAVRWANBSA-N 0 0 294.351 0.592 40 0 biogenic,in-vitro CCABRN O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1CCn1cncn1 ZINC000261588713 137010716 /nfs/dbraw/zinc/01/07/16/137010716.db2.gz KHQBXIZPAPAXHU-WOPDTQHZSA-N 0 0 264.329 0.996 40 0 CCABRN S=C(NCc1ccccc1)NN1CCOCC1 ZINC000000846791 347951663 /nfs/dbraw/zinc/95/16/63/347951663.db2.gz VUEDMBIRWSCWQO-UHFFFAOYSA-N 0 0 251.355 0.898 40 0 CCABRN Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C ZINC000000895879 347952579 /nfs/dbraw/zinc/95/25/79/347952579.db2.gz HLRUKOJSWOKCPP-RFQIPJPRSA-N 0 0 278.308 0.265 40 0 CCABRN Cc1ccc(NC(=O)C(=O)NC[C@H](C)O)c(C)c1 ZINC000003057436 347976473 /nfs/dbraw/zinc/97/64/73/347976473.db2.gz IQSBTIKMOSQPAT-JTQLQIEISA-N 0 0 250.298 0.739 40 0 CCABRN CCOC(=O)[C@@H]1CN(CCc2ccccc2)C(=O)C1=O ZINC000001555450 347955977 /nfs/dbraw/zinc/95/59/77/347955977.db2.gz GEAVJBAVJBPHQE-GFCCVEGCSA-N 0 0 275.304 0.820 40 0 CCABRN CCCCSc1nc2c(n1C)n(C)c(=O)n(C)c2=O ZINC000001593043 347957597 /nfs/dbraw/zinc/95/75/97/347957597.db2.gz GMLUULJWTSUJBR-UHFFFAOYSA-N 0 0 282.369 0.863 40 0 CCABRN CCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 ZINC000001723849 347961481 /nfs/dbraw/zinc/96/14/81/347961481.db2.gz FUFSZNLFYVQPMQ-NSHDSACASA-N 0 0 287.337 0.197 40 0 CCABRN O=C(CS(=O)(=O)Cc1ccccc1)N1CCOCC1 ZINC000001725620 347961779 /nfs/dbraw/zinc/96/17/79/347961779.db2.gz KQGYUJZLKGSELN-UHFFFAOYSA-N 0 0 283.349 0.460 40 0 CCABRN O=C(Cn1ccc(=O)[nH]c1=O)c1cc2ccccc2[nH]1 ZINC000001735260 347961791 /nfs/dbraw/zinc/96/17/91/347961791.db2.gz NBDBLGRIZLXXEW-UHFFFAOYSA-N 0 0 269.260 0.901 40 0 CCABRN O=C1C=C(N2CCOCC2)C(=O)N1c1ccc(F)cc1 ZINC000002727479 347971357 /nfs/dbraw/zinc/97/13/57/347971357.db2.gz DBPOMJMEVNAMCN-UHFFFAOYSA-N 0 0 276.267 0.915 40 0 CCABRN Cc1cc(NC(=S)NC(=O)c2ccnn2C)n(C)n1 ZINC000002741244 347971518 /nfs/dbraw/zinc/97/15/18/347971518.db2.gz VLCWWJOGEYLLPT-UHFFFAOYSA-N 0 0 278.341 0.589 40 0 CCABRN NC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2 ZINC000000415235 347946551 /nfs/dbraw/zinc/94/65/51/347946551.db2.gz RLWQZFAKRUHBMC-UHFFFAOYSA-N 0 0 293.308 0.011 40 0 CCABRN COc1ccc(-n2nnnc2SCC(N)=O)cc1OC ZINC000000415264 347946849 /nfs/dbraw/zinc/94/68/49/347946849.db2.gz DQRSNGJXZVNODY-UHFFFAOYSA-N 0 0 295.324 0.257 40 0 CCABRN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CC2)cc1 ZINC000000479652 347948211 /nfs/dbraw/zinc/94/82/11/347948211.db2.gz YEJITJRUKQQCOG-SNVBAGLBSA-N 0 0 282.365 0.940 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccccc1 ZINC000003911285 347987127 /nfs/dbraw/zinc/98/71/27/347987127.db2.gz KZLYJYOGHUSRFA-OXJKWZBOSA-N 0 0 271.272 0.492 40 0 CCABRN O=C1c2cccc(F)c2C(=O)N1[C@@H]1CCC(=O)NC1=O ZINC000003981215 347988006 /nfs/dbraw/zinc/98/80/06/347988006.db2.gz CRAUTELYXAAAPW-MRVPVSSYSA-N 0 0 276.223 0.227 40 0 CCABRN O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SC1CCCC1 ZINC000004259374 347992446 /nfs/dbraw/zinc/99/24/46/347992446.db2.gz UJANXZIBHJDNHX-LNFKQOIKSA-N 0 0 298.368 0.407 40 0 biogenic,in-vitro CCABRN C[C@H]1CC(=O)N=C(S[C@H]2CCS(=O)(=O)C2)N1 ZINC000005533269 348001773 /nfs/dbraw/zinc/00/17/73/348001773.db2.gz CHMSYQJCTTXLJQ-BQBZGAKWSA-N 0 0 262.356 0.171 40 0 CCABRN COCCn1c(C)cc(/C=C(/C#N)C(=O)NC(N)=O)c1C ZINC000008334236 348012230 /nfs/dbraw/zinc/01/22/30/348012230.db2.gz CVIRVMRYCCSTQQ-GHXNOFRVSA-N 0 0 290.323 0.853 40 0 CCABRN [NH3+][C@@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000003129455 347977828 /nfs/dbraw/zinc/97/78/28/347977828.db2.gz YUSIKYGFPXZCTH-UWVGGRQHSA-N 0 0 294.332 0.464 40 0 CCABRN CCCC(=O)N[C@](O)(C(=O)OCC)C(F)(F)F ZINC000003138014 347978089 /nfs/dbraw/zinc/97/80/89/347978089.db2.gz SRWJCYPEXYCHCF-QMMMGPOBSA-N 0 0 257.208 0.717 40 0 CCABRN CCCC(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000019501090 348063739 /nfs/dbraw/zinc/06/37/39/348063739.db2.gz HPTAMMBMTKCEST-SNVBAGLBSA-N 0 0 278.356 0.952 40 0 CCABRN CS(=O)(=O)N1CC=C(C(=O)NCc2ccccc2F)C1 ZINC000019572228 348065450 /nfs/dbraw/zinc/06/54/50/348065450.db2.gz JOVFTRCTTHJPED-UHFFFAOYSA-N 0 0 298.339 0.644 40 0 CCABRN C[C@H](CNC(=O)c1cnn2cccnc12)N1CCOCC1 ZINC000019719873 348068000 /nfs/dbraw/zinc/06/80/00/348068000.db2.gz ZRZLNOVPCBTEHQ-LLVKDONJSA-N 0 0 289.339 0.180 40 0 CCABRN CC(C)OCC(=O)Nc1cnn(CC(=O)N2CCCC2)c1 ZINC000019746132 348068640 /nfs/dbraw/zinc/06/86/40/348068640.db2.gz BIJDDHUTHVAODR-UHFFFAOYSA-N 0 0 294.355 0.869 40 0 CCABRN CCn1ccc(C(=O)N2CC[C@H](C(=O)N(C)C)C2)n1 ZINC000019747881 348068951 /nfs/dbraw/zinc/06/89/51/348068951.db2.gz YARCJVNMKZAGMT-JTQLQIEISA-N 0 0 264.329 0.453 40 0 CCABRN COC[C@H](C)NC(=O)Cc1c(C)nc(C)[nH]c1=O ZINC000019937522 348073666 /nfs/dbraw/zinc/07/36/66/348073666.db2.gz FGNKWSLUIQMPGN-ZETCQYMHSA-N 0 0 253.302 0.080 40 0 CCABRN COC(=O)[C@@H](C)Sc1nncn1[C@@H](C)C(=O)OC ZINC000016322481 348045279 /nfs/dbraw/zinc/04/52/79/348045279.db2.gz NEFVUMRZJGBMDO-NKWVEPMBSA-N 0 0 273.314 0.666 40 0 CCABRN O=C(/C=C\c1ccccc1Cl)NC[C@@H](O)CO ZINC000016980306 348051795 /nfs/dbraw/zinc/05/17/95/348051795.db2.gz NCXSZZDMNXWCGL-WWQCOOJYSA-N 0 0 255.701 0.823 40 0 CCABRN Cc1c2ccccc2nc(CSC[C@H](O)CO)[n+]1[O-] ZINC000017002364 348051855 /nfs/dbraw/zinc/05/18/55/348051855.db2.gz LKIPXLLNVPGCAF-SNVBAGLBSA-N 0 0 280.349 0.763 40 0 CCABRN Cn1c2[nH]c([C@H](O)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000017299802 348053809 /nfs/dbraw/zinc/05/38/09/348053809.db2.gz QAMPCORZUWSJPC-SNVBAGLBSA-N 0 0 286.291 0.042 40 0 CCABRN Cc1ccc(C(=O)NCCn2ccnc2)c(=O)n1C ZINC000019131783 348058078 /nfs/dbraw/zinc/05/80/78/348058078.db2.gz KTJNYSMMPSHMDS-UHFFFAOYSA-N 0 0 260.297 0.320 40 0 CCABRN Cc1ccc(-c2nnn(CC(=O)NCc3ncc[nH]3)n2)cc1 ZINC000019213025 348058121 /nfs/dbraw/zinc/05/81/21/348058121.db2.gz MBKGGACPNZZAFG-UHFFFAOYSA-N 0 0 297.322 0.688 40 0 CCABRN O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCOCC1 ZINC000028105213 348104993 /nfs/dbraw/zinc/10/49/93/348104993.db2.gz SCXVOWGRGNCWKK-UHFFFAOYSA-N 0 0 288.303 0.812 40 0 CCABRN CCn1cc(Cl)c(C(=O)NCCN2CCOCC2)n1 ZINC000028228029 348105724 /nfs/dbraw/zinc/10/57/24/348105724.db2.gz VWIPFJMKOMFDPY-UHFFFAOYSA-N 0 0 286.763 0.618 40 0 CCABRN Cc1nn(C)c(C(=O)N2CCN(C)CC2)c1Cl ZINC000022213405 348081270 /nfs/dbraw/zinc/08/12/70/348081270.db2.gz WVGXBMUXCFBBKK-UHFFFAOYSA-N 0 0 256.737 0.770 40 0 CCABRN CCCc1c(COC)nc(N2CCN(C=O)CC2)[nH]c1=O ZINC000022448516 348082484 /nfs/dbraw/zinc/08/24/84/348082484.db2.gz PWCCWJUYVOQPGV-UHFFFAOYSA-N 0 0 294.355 0.147 40 0 CCABRN O=C(OCc1ccccc1)N1CC[C@H](O)[C@@H](O)C1 ZINC000026898658 348095718 /nfs/dbraw/zinc/09/57/18/348095718.db2.gz RNUMISHXYWFZCE-RYUDHWBXSA-N 0 0 251.282 0.751 40 0 CCABRN Cc1ccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)cc1 ZINC000032647037 348137104 /nfs/dbraw/zinc/13/71/04/348137104.db2.gz FJIOOQKXUCWKPA-UHFFFAOYSA-N 0 0 269.268 0.946 40 0 CCABRN CCOC(=O)Cn1c2ccccc2c(=O)n(CC)c1=O ZINC000042706071 348291094 /nfs/dbraw/zinc/29/10/94/348291094.db2.gz WJSHANXUFYUBHC-UHFFFAOYSA-N 0 0 276.292 0.746 40 0 CCABRN Cc1c(O)c(=O)ccn1CCCC[C@H]([NH3+])C(=O)[O-] ZINC000059081208 348637130 /nfs/dbraw/zinc/63/71/30/348637130.db2.gz XREGTYIADDPJMA-VIFPVBQESA-N 0 0 254.286 0.445 40 0 in-vitro CCABRN Cc1nn(C)c2c1C(c1ccccc1F)=N[C@H](O)C(=O)N2 ZINC000077286732 349105117 /nfs/dbraw/zinc/10/51/17/349105117.db2.gz QLWKALCTVFAIMR-CYBMUJFWSA-N 0 0 288.282 0.976 40 0 in-vitro CCABRN O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@H](O)[C@H](O)CN12 ZINC000255187115 352542098 /nfs/dbraw/zinc/54/20/98/352542098.db2.gz BISFWKDRQHAXLE-LPWJVIDDSA-N 0 0 279.292 0.128 40 0 CCABRN CO[C@H]1COC2(C1)CCN(C(=O)c1ccnnc1)CC2 ZINC000105447715 186058099 /nfs/dbraw/zinc/05/80/99/186058099.db2.gz WDMKCXZWLRJHER-GFCCVEGCSA-N 0 0 277.324 0.887 40 0 CCABRN O=C(CO)N1CC[C@@H]([C@@H]2C(=O)Nc3ccccc32)C1 ZINC000107809917 186193211 /nfs/dbraw/zinc/19/32/11/186193211.db2.gz SDXGQZKAKWNDQO-RNCFNFMXSA-N 0 0 260.293 0.563 40 0 CCABRN CNC(=O)[C@@H]1CCC[C@]12CCN(C(=O)c1cn(C)cn1)C2 ZINC000108536639 186222473 /nfs/dbraw/zinc/22/24/73/186222473.db2.gz WKOXEOVZFSWEKC-XHDPSFHLSA-N 0 0 290.367 0.799 40 0 CCABRN O=CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000217394198 351947840 /nfs/dbraw/zinc/94/78/40/351947840.db2.gz GXTNFJJZTFJYCX-LBPRGKRZSA-N 0 0 253.323 0.832 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)CC ZINC000218023377 351953194 /nfs/dbraw/zinc/95/31/94/351953194.db2.gz WHKGZJFZYKLEBO-SGMGOOAPSA-N 0 0 297.376 0.848 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218087332 351954347 /nfs/dbraw/zinc/95/43/47/351954347.db2.gz OLBFCRMJUGVDBM-MDZLAQPJSA-N 0 0 299.348 0.378 40 0 CCABRN COC[C@@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218416284 351958462 /nfs/dbraw/zinc/95/84/62/351958462.db2.gz YTMYGLACTHTXAC-FRRDWIJNSA-N 0 0 269.366 0.849 40 0 CCABRN CCCNc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218767175 351961911 /nfs/dbraw/zinc/96/19/11/351961911.db2.gz YSICXIDXQXGFPR-PSASIEDQSA-N 0 0 268.317 0.222 40 0 CCABRN CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000220727458 351974819 /nfs/dbraw/zinc/97/48/19/351974819.db2.gz JWFGCDQXXPBXRH-NXEZZACHSA-N 0 0 259.302 0.777 40 0 CCABRN CN1CCN(c2ncc(NC(=O)[C@H]3CCCO3)cn2)CC1 ZINC000224253614 351997321 /nfs/dbraw/zinc/99/73/21/351997321.db2.gz HQBJQCPVHFTHFV-GFCCVEGCSA-N 0 0 291.355 0.346 40 0 CCABRN O=C(NCCC1C=NC(=O)N[C@@H]1O)Nc1ccccc1 ZINC000225222017 352001090 /nfs/dbraw/zinc/00/10/90/352001090.db2.gz KDCQBIIXXYPVRG-LLVKDONJSA-N 0 0 276.296 0.918 40 0 CCABRN COc1c2c(cc(OC[C@@H](O)C(C)(C)O)c1C)C(=O)NC2 ZINC000225461231 352006580 /nfs/dbraw/zinc/00/65/80/352006580.db2.gz FWZSWYCCQVYQJG-GFCCVEGCSA-N 0 0 295.335 0.758 40 0 biogenic,in-vitro CCABRN OC[C@H]1O[C@H](c2nc3c(ncnc3Cl)[nH]2)C[C@@H]1O ZINC000228973386 352086606 /nfs/dbraw/zinc/08/66/06/352086606.db2.gz KJKLEZXDWNIDDY-HCWXCVPCSA-N 0 0 270.676 0.190 40 0 CCABRN CS(=O)(=O)NCC[C@H]1CN(C2CCC2)Cc2ccnn21 ZINC000247521136 352419471 /nfs/dbraw/zinc/41/94/71/352419471.db2.gz LOGNSBWAHBSNIN-ZDUSSCGKSA-N 0 0 298.412 0.732 40 0 CCABRN CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@]12O ZINC000248331108 352434895 /nfs/dbraw/zinc/43/48/95/352434895.db2.gz GRRDEVSJWVNFRW-FOOGCRFISA-N 0 0 280.320 0.587 40 0 biogenic,in-vitro CCABRN CCN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000249705774 352500486 /nfs/dbraw/zinc/50/04/86/352500486.db2.gz IHKZRZOJHPJARO-CHWSQXEVSA-N 0 0 269.366 0.666 40 0 CCABRN CO[C@H]1CN(C(=O)Cn2ccnc2)CC[C@@]12CCCO2 ZINC000257265167 352551650 /nfs/dbraw/zinc/55/16/50/352551650.db2.gz LXPFMSSTQMOLIS-JSGCOSHPSA-N 0 0 279.340 0.680 40 0 CCABRN Cc1ncsc1C(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000257214409 352552011 /nfs/dbraw/zinc/55/20/11/352552011.db2.gz CLWHGULULXDXQG-IUCAKERBSA-N 0 0 281.337 0.181 40 0 CCABRN Cc1cnc(N2CCC[C@H](CN(C)S(C)(=O)=O)C2)nc1 ZINC000286586822 353597918 /nfs/dbraw/zinc/59/79/18/353597918.db2.gz NRSPVTWDQQBESO-GFCCVEGCSA-N 0 0 298.412 0.893 40 0 CCABRN CCO[C@H]1Cn2nccc2CN(C(=O)N(C)C)C1 ZINC000306132058 354172835 /nfs/dbraw/zinc/17/28/35/354172835.db2.gz KWPLYFIALPDTMY-LLVKDONJSA-N 0 0 252.318 0.785 40 0 CCABRN CC(C)Nc1cc(-c2ccccn2)nc(N[C@H](C)CO)n1 ZINC000328973644 202135410 /nfs/dbraw/zinc/13/54/10/202135410.db2.gz FBYZVIXKULYZQC-LLVKDONJSA-N 0 0 287.367 0.995 40 0 CCABRN CC(C)C(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 ZINC000575402533 359042811 /nfs/dbraw/zinc/04/28/11/359042811.db2.gz BPTRLNXAQBUQNS-LBPRGKRZSA-N 0 0 276.340 0.701 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575403092 359042856 /nfs/dbraw/zinc/04/28/56/359042856.db2.gz CRPGIWHZKIVWDK-DHGKCCLASA-N 0 0 292.379 0.738 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@@H](CNC(=O)COC)C1 ZINC000575402933 359042926 /nfs/dbraw/zinc/04/29/26/359042926.db2.gz DVFKLJBNJXUFKN-LBPRGKRZSA-N 0 0 294.355 0.329 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1cccn1C ZINC000585276038 359258471 /nfs/dbraw/zinc/25/84/71/359258471.db2.gz LISFGTPUAOMTEV-AWEZNQCLSA-N 0 0 279.340 0.522 40 0 CCABRN CCCn1ccnc1CN(C)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O ZINC000585280202 359259321 /nfs/dbraw/zinc/25/93/21/359259321.db2.gz ZWSAPZDOPHJEBL-WZRBSPASSA-N 0 0 280.372 0.350 40 0 CCABRN COc1ncccc1CN1Cc2ncn(C)c2C[C@@H]1CO ZINC000585094699 359246360 /nfs/dbraw/zinc/24/63/60/359246360.db2.gz IMYMDGFOZKSGEU-GFCCVEGCSA-N 0 0 288.351 0.743 40 0 CCABRN CCCC(=O)N1CC2(C1)C[C@@H](OCC(=O)N(C)C)CCO2 ZINC000585093703 359246667 /nfs/dbraw/zinc/24/66/67/359246667.db2.gz UDOHVDSGFVDDRL-LBPRGKRZSA-N 0 0 298.383 0.651 40 0 CCABRN CCS(=O)(=O)N1CCn2c(CCOC)cnc2[C@@H]1C ZINC000585098719 359248215 /nfs/dbraw/zinc/24/82/15/359248215.db2.gz XXOVXMLHNUMSSY-JTQLQIEISA-N 0 0 287.385 0.798 40 0 CCABRN COCCN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O ZINC000585107843 359248789 /nfs/dbraw/zinc/24/87/89/359248789.db2.gz RGSZNSYBNYSCFC-RYUDHWBXSA-N 0 0 298.358 0.832 40 0 CCABRN CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3ccccc3)C[C@H]12 ZINC000585108931 359249004 /nfs/dbraw/zinc/24/90/04/359249004.db2.gz FSVMFRCIWDIZHC-NWDGAFQWSA-N 0 0 287.319 0.602 40 0 CCABRN CC(=O)N1CCC[C@@]1(CO)CC(=O)NCc1cccnc1 ZINC000585280860 359259695 /nfs/dbraw/zinc/25/96/95/359259695.db2.gz QMOFWQHJQVDTRV-HNNXBMFYSA-N 0 0 291.351 0.461 40 0 CCABRN Cc1cc(C(=O)N(CC(C)C)[C@@H]2COC[C@@H](O)[C@H]2O)on1 ZINC000585287327 359260723 /nfs/dbraw/zinc/26/07/23/359260723.db2.gz XSZAAJREUIRYLJ-WZRBSPASSA-N 0 0 298.339 0.202 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)C=Cc2c[nH]cn2)C[C@@H]1OC ZINC000585289428 359262120 /nfs/dbraw/zinc/26/21/20/359262120.db2.gz QTHVKUDVNQNWCQ-YGEYTSGZSA-N 0 0 292.339 0.032 40 0 CCABRN CCc1nc(C)c(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)[nH]1 ZINC000585290465 359262306 /nfs/dbraw/zinc/26/23/06/359262306.db2.gz DQLDJKDQYMLEJY-BZPMIXESSA-N 0 0 283.372 0.487 40 0 CCABRN CNC(=O)[C@]1(C)CN(c2ccnc(C)n2)CCO1 ZINC000072379710 283462497 /nfs/dbraw/zinc/46/24/97/283462497.db2.gz IRHWUQQLJOIGGX-LBPRGKRZSA-N 0 0 250.302 0.126 40 0 CCABRN COC(=O)[C@@H]1C[C@@H](NC(C)=O)[C@H](c2ccccc2)N1 ZINC000257273999 284152213 /nfs/dbraw/zinc/15/22/13/284152213.db2.gz NJCWIWFHPOBAFS-AGIUHOORSA-N 0 0 262.309 0.767 40 0 CCABRN C[C@@](O)(C(=O)N[C@H]1CCN(CC(F)F)C1)C1CC1 ZINC000333097121 205027294 /nfs/dbraw/zinc/02/72/94/205027294.db2.gz BXBMRWJIHFIKOT-CABZTGNLSA-N 0 0 262.300 0.603 40 0 CCABRN Cn1ncn(CC(=O)Nc2ccccc2Cl)c1=O ZINC000334255575 206264813 /nfs/dbraw/zinc/26/48/13/206264813.db2.gz OBZGDADMYQESFL-UHFFFAOYSA-N 0 0 266.688 0.874 40 0 CCABRN CCN(CC)S(=O)(=O)C1=CS(=O)(=O)CC1 ZINC000006594084 170217311 /nfs/dbraw/zinc/21/73/11/170217311.db2.gz CXISWVUBEXELLF-UHFFFAOYSA-N 0 0 253.345 0.318 40 0 CCABRN CO[C@H]1CCN(C(=O)Cn2cccn2)C[C@@]12CCCO2 ZINC000257205547 190011665 /nfs/dbraw/zinc/01/16/65/190011665.db2.gz AZPGGDHCKVDLFU-JSGCOSHPSA-N 0 0 279.340 0.680 40 0 CCABRN O=C(N[C@@H]1CN(CCC(F)(F)F)C[C@H]1O)c1cnc[nH]1 ZINC000257209318 190012163 /nfs/dbraw/zinc/01/21/63/190012163.db2.gz BPWYHBKYLNPZMV-RKDXNWHRSA-N 0 0 292.261 0.137 40 0 CCABRN Cc1ccn(CCC(=O)N2CCOC[C@H]2c2cc[nH]n2)n1 ZINC000257214720 190013573 /nfs/dbraw/zinc/01/35/73/190013573.db2.gz CNEOUGNGWMAPKV-ZDUSSCGKSA-N 0 0 289.339 0.905 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cccc(Cl)c1 ZINC000257255005 190020502 /nfs/dbraw/zinc/02/05/02/190020502.db2.gz KFSFVYRHWVWNKO-GMTAPVOTSA-N 0 0 255.701 0.954 40 0 CCABRN Cc1nccc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 ZINC000257251724 190020187 /nfs/dbraw/zinc/02/01/87/190020187.db2.gz JRXLJMYHNZMSKQ-NSHDSACASA-N 0 0 284.385 0.771 40 0 CCABRN Cc1nc([C@@H]2CN(Cc3cncn3C)CCO2)cc(=O)[nH]1 ZINC000257265576 190023130 /nfs/dbraw/zinc/02/31/30/190023130.db2.gz LZGARWHVGZWOIK-ZDUSSCGKSA-N 0 0 289.339 0.798 40 0 CCABRN COCC(=O)NCc1ccnc([C@H]2CCCOC2)n1 ZINC000257266486 190023304 /nfs/dbraw/zinc/02/33/04/190023304.db2.gz MDFMPXHHOADKKX-JTQLQIEISA-N 0 0 265.313 0.633 40 0 CCABRN Cc1c[nH]c([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 ZINC000257259207 190021337 /nfs/dbraw/zinc/02/13/37/190021337.db2.gz KXIJXXFKQMEDQP-JTQLQIEISA-N 0 0 281.341 0.967 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2ccsc2)CC[C@@H]1O ZINC000257257474 190021886 /nfs/dbraw/zinc/02/18/86/190021886.db2.gz KPSJEOOIHCKOMG-RYUDHWBXSA-N 0 0 282.365 0.850 40 0 CCABRN Cc1ccnc([C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257261450 190022377 /nfs/dbraw/zinc/02/23/77/190022377.db2.gz LHJLBFAUNWTRJX-JTQLQIEISA-N 0 0 285.307 0.498 40 0 CCABRN Cc1c[nH]c([C@@H]2CCN(C(=O)Cn3cccn3)C2)n1 ZINC000257263749 190022540 /nfs/dbraw/zinc/02/25/40/190022540.db2.gz LRGNGXPZFMFJFR-LLVKDONJSA-N 0 0 259.313 0.931 40 0 CCABRN CCc1noc(CCC(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)n1 ZINC000257288034 190027019 /nfs/dbraw/zinc/02/70/19/190027019.db2.gz PSMXGUHHEDVUTM-GPCCPHFNSA-N 0 0 297.355 0.609 40 0 CCABRN c1nc(CN2CCOC[C@H](Cc3ccncn3)C2)c[nH]1 ZINC000257318882 190033724 /nfs/dbraw/zinc/03/37/24/190033724.db2.gz VPUWSCDIPZJGKL-GFCCVEGCSA-N 0 0 273.340 0.891 40 0 CCABRN CCn1cc(C(=O)N(C)[C@@H]2CC[C@@H](OC)[C@@H]2O)cn1 ZINC000257328894 190035067 /nfs/dbraw/zinc/03/50/67/190035067.db2.gz XHMVIGFNFOAFOY-IJLUTSLNSA-N 0 0 267.329 0.513 40 0 CCABRN CC(=O)N1CCO[C@](C)(C(=O)Nc2c(C)nn(C)c2C)C1 ZINC000257337939 190036576 /nfs/dbraw/zinc/03/65/76/190036576.db2.gz YVCBMBYLSHMKBM-AWEZNQCLSA-N 0 0 294.355 0.613 40 0 CCABRN O=C(c1cncc(O)c1)N1CC(=O)N(CC2CC2)C1 ZINC000279100122 194283610 /nfs/dbraw/zinc/28/36/10/194283610.db2.gz COZOFSQPRCBUAN-UHFFFAOYSA-N 0 0 261.281 0.439 40 0 CCABRN CCN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O ZINC000096046760 285192779 /nfs/dbraw/zinc/19/27/79/285192779.db2.gz VJWGKKGTQRMKMH-UHFFFAOYSA-N 0 0 286.397 0.813 40 0 CCABRN CC(=O)C(C(=O)Nc1nccs1)=C1NCCN1 ZINC000103593966 256702115 /nfs/dbraw/zinc/70/21/15/256702115.db2.gz YWOZZKRWGSVQJB-SREVYHEPSA-N 0 0 252.299 0.915 40 0 CCABRN CN(C)C1=NOC2(C1)CCN(C(=O)c1ccno1)CC2 ZINC000096240289 256830335 /nfs/dbraw/zinc/83/03/35/256830335.db2.gz KWTIYKOKFSMYLQ-UHFFFAOYSA-N 0 0 278.312 0.945 40 0 CCABRN NC1=NNC2=C(c3ccccc3C(F)(F)F)NNN12 ZINC000000038202 388752511 /nfs/dbraw/zinc/75/25/11/388752511.db2.gz JEAKQMOZELAQHV-UHFFFAOYSA-N 0 0 270.218 0.489 40 0 CCABRN COC(=O)C1=CC[C@H]2C[C@H](C(=O)OC)N(C(C)=O)[C@H]2O1 ZINC000003846731 388758052 /nfs/dbraw/zinc/75/80/52/388758052.db2.gz RXOAEHJYRWQEFZ-NGZCFLSTSA-N 0 0 283.280 0.200 40 0 CCABRN C[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=S)[C@@H](O)[C@H]1O ZINC000004946342 388761541 /nfs/dbraw/zinc/76/15/41/388761541.db2.gz ARGJBKSQAGWATL-XJCFNFQFSA-N 0 0 268.298 0.128 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(N3CCOCC3)n2)C1 ZINC000072386623 388961162 /nfs/dbraw/zinc/96/11/62/388961162.db2.gz BYNZYPIRJBWOJK-UHFFFAOYSA-N 0 0 276.340 0.567 40 0 CCABRN COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@H](O)C1 ZINC000078217506 388989531 /nfs/dbraw/zinc/98/95/31/388989531.db2.gz DGGYHHOCKGUOEI-UFBFGSQYSA-N 0 0 259.302 0.968 40 0 CCABRN O=C(c1cnccn1)N1CCC2(CCNC2=O)CC1 ZINC000096157718 389046270 /nfs/dbraw/zinc/04/62/70/389046270.db2.gz SXJAZWOOHXJGCS-UHFFFAOYSA-N 0 0 260.297 0.219 40 0 CCABRN CCS(=O)(=O)N1Cc2nccn2C[C@@H](COC)C1 ZINC000096187783 389048120 /nfs/dbraw/zinc/04/81/20/389048120.db2.gz JOGJCXCUYKWGGR-SNVBAGLBSA-N 0 0 273.358 0.311 40 0 CCABRN NC(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1 ZINC000096197069 389050612 /nfs/dbraw/zinc/05/06/12/389050612.db2.gz NVLVPCGCNAKDEE-UHFFFAOYSA-N 0 0 291.355 0.236 40 0 CCABRN c1ncn(Cc2cnc3n2CCN([C@@H]2CCOC2)C3)n1 ZINC000096201157 389051207 /nfs/dbraw/zinc/05/12/07/389051207.db2.gz OFCUNGYDYXABHM-LLVKDONJSA-N 0 0 274.328 0.127 40 0 CCABRN COCC(=O)N1Cc2cncn2C[C@H](COC)C1 ZINC000096208657 389052696 /nfs/dbraw/zinc/05/26/96/389052696.db2.gz FWYIEBCYJRQTDX-SNVBAGLBSA-N 0 0 253.302 0.134 40 0 CCABRN O=C([C@H]1CCCO1)N1CCC[C@@]2(CCC(=O)N2)CC1 ZINC000096217627 389052836 /nfs/dbraw/zinc/05/28/36/389052836.db2.gz WSXCXVKBKJGEHP-BXUZGUMPSA-N 0 0 266.341 0.827 40 0 CCABRN O=C([C@@H]1C[C@]12C(=O)Nc1ccccc12)N1CCC(O)CC1 ZINC000096243404 389054988 /nfs/dbraw/zinc/05/49/88/389054988.db2.gz MFAFZUOQAPAEMQ-BLLLJJGKSA-N 0 0 286.331 0.880 40 0 CCABRN CN1C[C@@]2(COCCN(Cc3cccs3)C2)OCC1=O ZINC000096241186 389055632 /nfs/dbraw/zinc/05/56/32/389055632.db2.gz NODKQKGDMUKCAX-CQSZACIVSA-N 0 0 296.392 0.808 40 0 CCABRN Cc1cc(C(=O)N2C[C@H]3C[C@@H]2[C@@H]3C(=O)NCC2CC2)no1 ZINC000096252204 389057298 /nfs/dbraw/zinc/05/72/98/389057298.db2.gz OYAPIPIVLCHPKP-RAIGVLPGSA-N 0 0 289.335 0.970 40 0 CCABRN Cn1nc(COCC2CC2)c2c1CCN(S(C)(=O)=O)C2 ZINC000096259811 389057904 /nfs/dbraw/zinc/05/79/04/389057904.db2.gz ZYHRJRSPLVIITJ-UHFFFAOYSA-N 0 0 299.396 0.664 40 0 CCABRN c1coc(CN2CCCn3nnc(Cn4cnnc4)c3C2)c1 ZINC000096259557 389057990 /nfs/dbraw/zinc/05/79/90/389057990.db2.gz QZMWOLUQFLZFHY-UHFFFAOYSA-N 0 0 299.338 0.917 40 0 CCABRN c1cnc(OCc2nnc3n2CCN(CC2CC2)C3)nc1 ZINC000096259044 389058158 /nfs/dbraw/zinc/05/81/58/389058158.db2.gz MYTVRRRHBFCZQR-UHFFFAOYSA-N 0 0 286.339 0.873 40 0 CCABRN CNS(=O)(=O)Cc1c(Br)cnn1C ZINC000096524429 389063914 /nfs/dbraw/zinc/06/39/14/389063914.db2.gz OVCUFXCRHVHZSB-UHFFFAOYSA-N 0 0 268.136 0.232 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(C)c1 ZINC000096522029 389064002 /nfs/dbraw/zinc/06/40/02/389064002.db2.gz WKMFYSIPUSQETD-NEPJUHHUSA-N 0 0 258.339 0.824 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2cccc(F)c2)OC[C@H](CO)O1 ZINC000096531705 389065434 /nfs/dbraw/zinc/06/54/34/389065434.db2.gz JUWKGVRTDIILTA-NWDGAFQWSA-N 0 0 290.312 0.431 40 0 CCABRN Cc1ccc([C@]2(CS(C)(=O)=O)OC[C@H](CO)O2)cc1 ZINC000096531679 389065584 /nfs/dbraw/zinc/06/55/84/389065584.db2.gz JAEMLZDAQXIHNF-QWHCGFSZSA-N 0 0 286.349 0.600 40 0 CCABRN CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)o3)C[C@H]2N1C ZINC000096054215 389043642 /nfs/dbraw/zinc/04/36/42/389043642.db2.gz OVUNFTGPRAXXBM-SDDRHHMPSA-N 0 0 291.351 0.479 40 0 CCABRN CCO[C@H]1CN(S(=O)(=O)C2CC2)[C@@H]2CCCO[C@@H]21 ZINC000096057444 389044926 /nfs/dbraw/zinc/04/49/26/389044926.db2.gz DWKIZFSXJJJOPK-WOPDTQHZSA-N 0 0 275.370 0.747 40 0 CCABRN CC(=O)N1CC2(CC[NH+](CC(=O)[O-])CC2)C[C@@H](O)C1(C)C ZINC000257287425 389269778 /nfs/dbraw/zinc/26/97/78/389269778.db2.gz PPXXKRGJSWWDLL-GFCCVEGCSA-N 0 0 298.383 0.545 40 0 CCABRN COc1cccc(F)c1CN1CCO[C@@](C)(C(N)=O)C1 ZINC000257230856 389269849 /nfs/dbraw/zinc/26/98/49/389269849.db2.gz GEEKPUNLUWYRSK-CQSZACIVSA-N 0 0 282.315 0.911 40 0 CCABRN O=C(CSCCO)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000408542225 389375188 /nfs/dbraw/zinc/37/51/88/389375188.db2.gz HVEKDZQJSSSRRT-UHFFFAOYSA-N 0 0 267.310 0.933 40 0 CCABRN CCOc1ccc(CNC(=O)C(=O)NC[C@H](C)O)cc1 ZINC000408708398 389376010 /nfs/dbraw/zinc/37/60/10/389376010.db2.gz ZBNLSMOHIUTMEN-JTQLQIEISA-N 0 0 280.324 0.199 40 0 CCABRN CCCn1ncc(S(N)(=O)=O)c1Br ZINC000408717664 389376067 /nfs/dbraw/zinc/37/60/67/389376067.db2.gz NDLLPNTZVWHOMS-UHFFFAOYSA-N 0 0 268.136 0.703 40 0 CCABRN CCc1nnc(SCC(=O)Nc2ncccn2)n1N ZINC000409164438 389377294 /nfs/dbraw/zinc/37/72/94/389377294.db2.gz ILVYYVPCOZFZNC-UHFFFAOYSA-N 0 0 279.329 0.075 40 0 CCABRN Cn1nnc(NC(=S)NC(=O)C=Cc2ccccc2)n1 ZINC000000558155 169667975 /nfs/dbraw/zinc/66/79/75/169667975.db2.gz IUONDHHIZMHRDI-BQYQJAHWSA-N 0 0 288.336 0.737 40 0 CCABRN O=S1(=O)N[C@@H]2CN(CC3CC3)C[C@@H]2Oc2ncccc21 ZINC000514289986 390466753 /nfs/dbraw/zinc/46/67/53/390466753.db2.gz QNIRPDUYMHSAMV-MNOVXSKESA-N 0 0 295.364 0.215 40 0 biogenic,in-vitro CCABRN O=S1(=O)CC[C@@H](N(Cc2ccccc2)C[C@H](O)CO)C1 ZINC000575420169 390839535 /nfs/dbraw/zinc/83/95/35/390839535.db2.gz GPRXXTHRNDEIDZ-KGLIPLIRSA-N 0 0 299.392 0.029 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218012303 130765236 /nfs/dbraw/zinc/76/52/36/130765236.db2.gz FNZBPKREVZGARW-JBLDHEPKSA-N 0 0 269.322 0.227 40 0 CCABRN O=C(NC1(CO)CCOCC1)c1cnc2ccccc2n1 ZINC000230909098 130909576 /nfs/dbraw/zinc/90/95/76/130909576.db2.gz PANKFUGOYDKVJR-UHFFFAOYSA-N 0 0 287.319 0.901 40 0 CCABRN CO[C@H]1CO[C@@]2(CCN(C(=O)c3ncccn3)C2)C1 ZINC000096107690 286079421 /nfs/dbraw/zinc/07/94/21/286079421.db2.gz ZJILTEGUQRKSPU-MFKMUULPSA-N 0 0 263.297 0.497 40 0 CCABRN CS(=O)(=O)N1CCOC[C@H](Oc2ccccc2)C1 ZINC000085435954 286611321 /nfs/dbraw/zinc/61/13/21/286611321.db2.gz RNVGWMRIPCSIFL-GFCCVEGCSA-N 0 0 271.338 0.726 40 0 biogenic,in-vitro CCABRN C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(N)=O ZINC000022051125 287109661 /nfs/dbraw/zinc/10/96/61/287109661.db2.gz PYZXYZOBPGPOFQ-PSASIEDQSA-N 0 0 252.270 0.148 40 0 CCABRN CO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@H]1O ZINC000004896436 170037450 /nfs/dbraw/zinc/03/74/50/170037450.db2.gz LGNQBGABKCQOCL-UZWSLXQKSA-N 0 0 284.333 0.653 40 0 CCABRN CC(C)(C)OC(=O)NC[C@@H](O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000004899672 170037728 /nfs/dbraw/zinc/03/77/28/170037728.db2.gz OOAMGZCSNWGRDG-JGVFFNPUSA-N 0 0 262.306 0.064 40 0 CCABRN O=C1CC(C[C@@H](O)[C@H]2CCCC[C@@H]2O)CC(=O)N1 ZINC000005049355 170060759 /nfs/dbraw/zinc/06/07/59/170060759.db2.gz ZNHZJIRFHQDYLH-GARJFASQSA-N 0 0 255.314 0.341 40 0 CCABRN CN(C)c1ccc(NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 ZINC000005251579 170079928 /nfs/dbraw/zinc/07/99/28/170079928.db2.gz GDRZLQZKNXIOFU-ZDUSSCGKSA-N 0 0 291.351 0.986 40 0 CCABRN CC(=O)c1c(CO[N+](=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-] ZINC000005760247 170137976 /nfs/dbraw/zinc/13/79/76/170137976.db2.gz TWCCTXZQVFWQLO-UHFFFAOYSA-N 0 0 279.208 0.018 40 0 CCABRN NS(=O)(=O)c1ccc(OC(=O)c2ccncc2)cc1 ZINC000006221789 170183486 /nfs/dbraw/zinc/18/34/86/170183486.db2.gz OPFUWKMXEQOLHY-UHFFFAOYSA-N 0 0 278.289 0.948 40 0 CCABRN CCOc1cc(CNn2nnnc2N)ccc1OC ZINC000007541749 170289992 /nfs/dbraw/zinc/28/99/92/170289992.db2.gz IMWYRGHKFHSQJP-UHFFFAOYSA-N 0 0 264.289 0.406 40 0 CCABRN CCCOc1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1 ZINC000009235840 170368027 /nfs/dbraw/zinc/36/80/27/170368027.db2.gz ZDGZXMFZNXJFLY-JTQLQIEISA-N 0 0 280.324 0.911 40 0 CCABRN CCOC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1 ZINC000016697910 170710060 /nfs/dbraw/zinc/71/00/60/170710060.db2.gz NFRFKIUDOXVXNV-LBPRGKRZSA-N 0 0 263.293 0.977 40 0 CCABRN CN1CCN(NC(=S)C(=O)Nc2ccccc2)CC1 ZINC000020220183 171082296 /nfs/dbraw/zinc/08/22/96/171082296.db2.gz KAHPRRBCGKGHHX-UHFFFAOYSA-N 0 0 278.381 0.705 40 0 CCABRN CNC(=O)/C=C/c1ccc(CN(C)S(C)(=O)=O)o1 ZINC000020449773 171207264 /nfs/dbraw/zinc/20/72/64/171207264.db2.gz IGZFWVUIYBXALF-VOTSOKGWSA-N 0 0 272.326 0.430 40 0 CCABRN OCCN1Cn2c3ccccc3nc2N(n2cnnc2)C1 ZINC000020637278 171268269 /nfs/dbraw/zinc/26/82/69/171268269.db2.gz FHMCHXYTYHWPHT-UHFFFAOYSA-N 0 0 285.311 0.120 40 0 CCABRN CCn1cc(C(=O)NCCO)c(=O)c2cc(OC)ccc21 ZINC000022235665 171380415 /nfs/dbraw/zinc/38/04/15/171380415.db2.gz NAQMVZYYGBRFPR-UHFFFAOYSA-N 0 0 290.319 0.752 40 0 CCABRN COc1cccc(N(CC(=O)N(C)C)S(C)(=O)=O)c1 ZINC000022273370 171383619 /nfs/dbraw/zinc/38/36/19/171383619.db2.gz XQBDYNKIADDRKU-UHFFFAOYSA-N 0 0 286.353 0.549 40 0 CCABRN CN(CC(=O)Nc1ccc(F)c(F)c1F)S(C)(=O)=O ZINC000022606744 171393825 /nfs/dbraw/zinc/39/38/25/171393825.db2.gz FKVHTRKUYDGVTE-UHFFFAOYSA-N 0 0 296.270 0.934 40 0 CCABRN O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](O)C1 ZINC000033572467 171813837 /nfs/dbraw/zinc/81/38/37/171813837.db2.gz JEPDCFNFCAHXDP-SNVBAGLBSA-N 0 0 259.302 0.971 40 0 CCABRN CS(=O)(=O)N1CC[C@@H](Nc2ccnc(Cl)n2)C1 ZINC000038579677 174147484 /nfs/dbraw/zinc/14/74/84/174147484.db2.gz LBOVYKWOZYYWBT-SSDOTTSWSA-N 0 0 276.749 0.576 40 0 CCABRN CC(C)(CO)n1ccc2c(cnc3ccnn32)c1=O ZINC000040387510 174251964 /nfs/dbraw/zinc/25/19/64/174251964.db2.gz ZYNHNYMCXCLTHC-UHFFFAOYSA-N 0 0 258.281 0.772 40 0 CCABRN C[C@]1(O)[C@H](Oc2ccccc2)O[C@H](CO)[C@](C)(O)[C@]1(C)O ZINC000043509485 175059826 /nfs/dbraw/zinc/05/98/26/175059826.db2.gz XHRFLHCENKCREB-MRLBHPIUSA-N 0 0 298.335 0.036 40 0 CCABRN COC(=O)c1ccc(CN2C[C@@H](C(=O)OC)CC2=O)cc1 ZINC000045953387 175388883 /nfs/dbraw/zinc/38/88/83/175388883.db2.gz DCQHHHOQZYBJLQ-LBPRGKRZSA-N 0 0 291.303 0.995 40 0 CCABRN CNS(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCO2)c1 ZINC000046467543 175397007 /nfs/dbraw/zinc/39/70/07/175397007.db2.gz GNDVZVHTKRBCIT-LLVKDONJSA-N 0 0 298.364 0.504 40 0 CCABRN CCc1noc(CCC(=O)N2CCC[C@]2(C)C(=O)NC)n1 ZINC000072348347 176373123 /nfs/dbraw/zinc/37/31/23/176373123.db2.gz XVAXKFAUXJOCLD-CQSZACIVSA-N 0 0 294.355 0.692 40 0 CCABRN Cc1ccnc([C@@H]2CCCN2S(=O)(=O)N(C)C)n1 ZINC000072348506 176373598 /nfs/dbraw/zinc/37/35/98/176373598.db2.gz OHJOIBLDUKCZPA-JTQLQIEISA-N 0 0 270.358 0.728 40 0 CCABRN COCC(=O)N1CCC(c2ccc3c(N)n[nH]c3n2)CC1 ZINC000072352974 176374111 /nfs/dbraw/zinc/37/41/11/176374111.db2.gz BSRNJKHCQDYTTL-UHFFFAOYSA-N 0 0 289.339 0.893 40 0 CCABRN CC(=O)N1CCC[C@@H](c2ncc(C(N)=O)c(C)n2)C1 ZINC000072351988 176374482 /nfs/dbraw/zinc/37/44/82/176374482.db2.gz ICQKJXQAKKJDEV-SNVBAGLBSA-N 0 0 262.313 0.610 40 0 CCABRN COCC(=O)N1CCC[C@@H]1c1cccc(CCC(N)=O)n1 ZINC000072360493 176376651 /nfs/dbraw/zinc/37/66/51/176376651.db2.gz GARHCWVECJQPDB-CYBMUJFWSA-N 0 0 291.351 0.809 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 ZINC000072363969 176378968 /nfs/dbraw/zinc/37/89/68/176378968.db2.gz ONZPMPMXQJZQTB-NSHDSACASA-N 0 0 299.334 0.888 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2cncs2)CCO1 ZINC000072368402 176383347 /nfs/dbraw/zinc/38/33/47/176383347.db2.gz PCUPXFIZEBCPBJ-LLVKDONJSA-N 0 0 269.326 0.120 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)n1 ZINC000072368480 176383748 /nfs/dbraw/zinc/38/37/48/176383748.db2.gz OEBSISSLZUWEIE-GFCCVEGCSA-N 0 0 290.367 0.895 40 0 CCABRN COCC(=O)N[C@H]1CCCN(c2ccnc(C)n2)CC1 ZINC000072369069 176383780 /nfs/dbraw/zinc/38/37/80/176383780.db2.gz FCSLZOCGLRONOL-LBPRGKRZSA-N 0 0 278.356 0.907 40 0 CCABRN CNC(=O)c1cccc(C2CCN(C(=O)CO)CC2)n1 ZINC000072379764 176386388 /nfs/dbraw/zinc/38/63/88/176386388.db2.gz JBRRHGILTPVUIA-UHFFFAOYSA-N 0 0 277.324 0.140 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2ccc(OC)cc2)CCO1 ZINC000072379453 176386534 /nfs/dbraw/zinc/38/65/34/176386534.db2.gz MQPXWJCTRGFXHN-HNNXBMFYSA-N 0 0 292.335 0.672 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)Cc2ccc(Cl)cc2)CCO1 ZINC000072379573 176386852 /nfs/dbraw/zinc/38/68/52/176386852.db2.gz SGUMBZACWBMFRL-AWEZNQCLSA-N 0 0 296.754 0.985 40 0 CCABRN COCC(=O)N1CCOC[C@@H](Cc2ccncn2)C1 ZINC000072381061 176387779 /nfs/dbraw/zinc/38/77/79/176387779.db2.gz YMRCOUQMRSPVJU-NSHDSACASA-N 0 0 265.313 0.141 40 0 CCABRN COCCn1cnnc1[C@H]1CCCN(C(C)=O)C1 ZINC000072382236 176388172 /nfs/dbraw/zinc/38/81/72/176388172.db2.gz AEAMARPEUYDKGI-NSHDSACASA-N 0 0 252.318 0.650 40 0 CCABRN CC(=O)N1CCC[C@H](c2cc(CCO)n(C)n2)C1 ZINC000072382178 176388401 /nfs/dbraw/zinc/38/84/01/176388401.db2.gz FFQZYXADASSTIE-NSHDSACASA-N 0 0 251.330 0.681 40 0 CCABRN O=C(c1cc(C2CC2)on1)N1CCn2ncnc2C1 ZINC000072398380 176396346 /nfs/dbraw/zinc/39/63/46/176396346.db2.gz GBECKPNNLCEDBN-UHFFFAOYSA-N 0 0 259.269 0.800 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2cccnc2)C[C@@H](O)[C@H]1O)C1CCC1 ZINC000077261776 177246643 /nfs/dbraw/zinc/24/66/43/177246643.db2.gz PWCOIPGBTUISGF-AAVRWANBSA-N 0 0 276.336 0.576 40 0 biogenic,in-vitro CCABRN CC(=O)N1Cc2cncn2[C@H](C(=O)N2CCCCO2)C1 ZINC000247937698 277020792 /nfs/dbraw/zinc/02/07/92/277020792.db2.gz LVLWQBPSWLNRME-LBPRGKRZSA-N 0 0 278.312 0.340 40 0 CCABRN COc1ncnc2c1CCN(C(=O)c1cnccn1)CC2 ZINC000096058743 278098888 /nfs/dbraw/zinc/09/88/88/278098888.db2.gz MGVJQMODPHWKGO-UHFFFAOYSA-N 0 0 285.307 0.516 40 0 CCABRN CC1=C(C(N)=O)[C@@H](c2ccncc2)N2NN=NC2=N1 ZINC000000071571 278488789 /nfs/dbraw/zinc/48/87/89/278488789.db2.gz RLLHJBCEADFILX-SECBINFHSA-N 0 0 257.257 0.439 40 0 CCABRN CCO[C@H]1Cn2nccc2CN(C(=O)c2cocn2)C1 ZINC000253384854 279941015 /nfs/dbraw/zinc/94/10/15/279941015.db2.gz QJRQPPQTHRGDCJ-LLVKDONJSA-N 0 0 276.296 0.932 40 0 CCABRN O=C(c1cnn(-c2ccccc2)n1)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162188 280233609 /nfs/dbraw/zinc/23/36/09/280233609.db2.gz KXODVPBXWSYOGB-ZYHUDNBSSA-N 0 0 284.275 0.407 40 0 CCABRN CC1(C)O[C@@H]([C@H]2OC(C)(C)O[C@H]2CO)[C@H](CO)O1 ZINC000086026356 281417484 /nfs/dbraw/zinc/41/74/84/281417484.db2.gz FLXVQAMRSMZNMN-AATLWQCWSA-N 0 0 262.302 0.011 40 0 CCABRN CN1CCNC(=O)CCSCCSCCC1=O ZINC000068604351 290060498 /nfs/dbraw/zinc/06/04/98/290060498.db2.gz RZFNNQWQOIPDPN-UHFFFAOYSA-N 0 0 276.427 0.821 40 0 CCABRN C[C@H]1CC(=O)n2c(=O)/c(=C\c3ccco3)sc2=N1 ZINC000016608427 290326493 /nfs/dbraw/zinc/32/64/93/290326493.db2.gz VPMONGDCSUTARI-QCCBYXMRSA-N 0 0 262.290 0.384 40 0 CCABRN O=C(CCn1ccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257214710 295488896 /nfs/dbraw/zinc/48/88/96/295488896.db2.gz CNDYXXJKVAPNDK-JSGCOSHPSA-N 0 0 279.340 0.416 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2nccn2C)n1 ZINC000257214460 301024889 /nfs/dbraw/zinc/02/48/89/301024889.db2.gz CMCMXGONZDNDJE-JTQLQIEISA-N 0 0 275.312 0.665 40 0 CCABRN Cc1ocnc1C(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257202233 302876905 /nfs/dbraw/zinc/87/69/05/302876905.db2.gz AKZYBLTZVANETG-GWCFXTLKSA-N 0 0 266.297 0.739 40 0 CCABRN CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000204601098 581196069 /nfs/dbraw/zinc/19/60/69/581196069.db2.gz HEPRRNYHKHSYRI-UHFFFAOYSA-N 0 0 258.324 0.508 40 0 CCABRN CC(C)n1ncc(N)c1C(=O)NCCN1CCOCC1 ZINC000685936023 614371044 /nfs/dbraw/zinc/37/10/44/614371044.db2.gz AJAYPBXCUYNVOP-UHFFFAOYSA-N 0 0 281.360 0.108 40 0 CCABRN C[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F ZINC000095620257 185016248 /nfs/dbraw/zinc/01/62/48/185016248.db2.gz ARYFGXHPYBPFCG-RNFRBKRXSA-N 0 0 289.275 0.257 40 0 CCABRN CN(C)C(=O)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1 ZINC000096053665 185074702 /nfs/dbraw/zinc/07/47/02/185074702.db2.gz YOXOGWWYHIINNQ-ONGXEEELSA-N 0 0 275.312 0.053 40 0 CCABRN COCC(=O)N1CC[C@H]2C[C@H](c3nc(C)no3)O[C@@H]2C1 ZINC000096058210 185078662 /nfs/dbraw/zinc/07/86/62/185078662.db2.gz XSQATYFBCITAOB-HBNTYKKESA-N 0 0 281.312 0.703 40 0 CCABRN COC[C@@H]1c2nnn(CC3CC3)c2CCN1C(=O)N(C)C ZINC000096060581 185080825 /nfs/dbraw/zinc/08/08/25/185080825.db2.gz ZMPAKDIISGTKOV-GFCCVEGCSA-N 0 0 293.371 0.915 40 0 CCABRN CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)NC(C)(C)C ZINC000096113062 185101385 /nfs/dbraw/zinc/10/13/85/185101385.db2.gz KSMXQQFOZLARLU-JTQLQIEISA-N 0 0 269.389 0.890 40 0 biogenic,in-vitro CCABRN N#[N+][N-]c1ccc(C(=O)NCCc2c[nH]cn2)cn1 ZINC000095475817 349614654 /nfs/dbraw/zinc/61/46/54/349614654.db2.gz DVEILVINSQBIJP-UHFFFAOYSA-O 0 0 258.265 0.957 40 0 CCABRN CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccoc3C)C[C@H]2N1C ZINC000096205730 349618144 /nfs/dbraw/zinc/61/81/44/349618144.db2.gz XKNXGZMDBVAHRV-WCFLWFBJSA-N 0 0 291.351 0.479 40 0 CCABRN CCOC(=O)c1c(N)c(C(=O)c2ccccc2)[nH]c1NN ZINC000100983695 349660832 /nfs/dbraw/zinc/66/08/32/349660832.db2.gz SITCXSJRURQRRG-LLVKDONJSA-N 0 0 288.307 0.099 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C\c2ccc(O)cc2)C1=O ZINC000101854227 349670605 /nfs/dbraw/zinc/67/06/05/349670605.db2.gz YDHMKJHUQKZLTM-POHAHGRESA-N 0 0 276.248 0.458 40 0 CCABRN O=C(Cc1ccc(F)cc1)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085469020 179073898 /nfs/dbraw/zinc/07/38/98/179073898.db2.gz JGQLXTFGRUHZEI-RAIGVLPGSA-N 0 0 267.300 0.616 40 0 CCABRN Nc1nccnc1[C@@H]1CN(c2ccncn2)CCO1 ZINC000257331431 136595040 /nfs/dbraw/zinc/59/50/40/136595040.db2.gz XSUYZWHNXXSUGM-VIFPVBQESA-N 0 0 258.285 0.427 40 0 CCABRN Cc1ccc(N[C@H](C(N)=O)[C@H]2C(=O)NC(=O)N[C@@H]2C)cc1 ZINC000103104646 185808101 /nfs/dbraw/zinc/80/81/01/185808101.db2.gz FEBUAVCDVFWLDD-MIMYLULJSA-N 0 0 290.323 0.105 40 0 CCABRN C[C@@H](C(=O)NCC(=O)C1CC1)n1nnnc1C(C)(C)C ZINC000331409076 295773789 /nfs/dbraw/zinc/77/37/89/295773789.db2.gz AVWBLZILHQAVEF-QMMMGPOBSA-N 0 0 279.344 0.627 40 0 CCABRN COC(=O)Nc1cc(N2CC=CCC2)nc2nc(=O)on21 ZINC000000001097 347936499 /nfs/dbraw/zinc/93/64/99/347936499.db2.gz LIQCCUFOYBAGQT-UHFFFAOYSA-N 0 0 291.267 0.627 40 0 in-man CCABRN O=c1[nH]c(=S)c2c(n1N1CCOCC1)CCC2 ZINC000000033572 347936517 /nfs/dbraw/zinc/93/65/17/347936517.db2.gz ICPWWMXXXGZXQW-UHFFFAOYSA-N 0 0 253.327 0.363 40 0 CCABRN CC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001602856 347957992 /nfs/dbraw/zinc/95/79/92/347957992.db2.gz PRRVXLPKMGNIEC-SSDOTTSWSA-N 0 0 265.317 0.181 40 0 CCABRN Cc1ccc(S(=O)(=O)CCS(C)(=O)=O)cc1 ZINC000001641104 347958607 /nfs/dbraw/zinc/95/86/07/347958607.db2.gz DVZWJUUZLSCUQB-UHFFFAOYSA-N 0 0 262.352 0.813 40 0 CCABRN CCOC(=O)CCOc1cccc(N(CCO)CCO)c1 ZINC000001672698 347959605 /nfs/dbraw/zinc/95/96/05/347959605.db2.gz OLXGSADHEBEFGA-UHFFFAOYSA-N 0 0 297.351 0.810 40 0 CCABRN Cc1sc2ccccc2[n+]1C[C@H](O)CS(=O)(=O)[O-] ZINC000003043097 347977215 /nfs/dbraw/zinc/97/72/15/347977215.db2.gz WXHMYAFUJOOFPI-VIFPVBQESA-O 0 0 288.370 0.746 40 0 CCABRN Nc1nnc2c(Nc3ccccc3)nc3nonc3n12 ZINC000000370380 347945937 /nfs/dbraw/zinc/94/59/37/347945937.db2.gz QROHCPHMYYKMCT-UHFFFAOYSA-N 0 0 268.240 0.986 40 0 CCABRN NC(=O)NC(=O)/C=C/C(=O)OCCc1ccccc1 ZINC000004691942 348000137 /nfs/dbraw/zinc/00/01/37/348000137.db2.gz MQSZERDEZYCQCR-VOTSOKGWSA-N 0 0 262.265 0.523 40 0 CCABRN CN(C)S(=O)(=O)c1ccc(C#N)c(/C=C\C(N)=O)c1 ZINC000008575564 348013053 /nfs/dbraw/zinc/01/30/53/348013053.db2.gz VMPQBIIZPXYXQR-XQRVVYSFSA-N 0 0 279.321 0.307 40 0 CCABRN O=CN1CCN(c2nc(-c3ccco3)cc(=O)[nH]2)CC1 ZINC000009225284 348014086 /nfs/dbraw/zinc/01/40/86/348014086.db2.gz QLBUZCFXLCTCDJ-UHFFFAOYSA-N 0 0 274.280 0.308 40 0 CCABRN COc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1OC ZINC000013574113 348027130 /nfs/dbraw/zinc/02/71/30/348027130.db2.gz FDKWREJSQHHSDF-WQLSENKSSA-N 0 0 290.344 0.389 40 0 CCABRN COc1cccc(CN2CCN(CC(N)=O)[C@@H](C)C2)c1 ZINC000019575642 348065841 /nfs/dbraw/zinc/06/58/41/348065841.db2.gz HLWOQDCJTVRBOT-LBPRGKRZSA-N 0 0 277.368 0.687 40 0 CCABRN OCCN1CCN(C(=S)NC2CCCCC2)CC1 ZINC000019597523 348065929 /nfs/dbraw/zinc/06/59/29/348065929.db2.gz PJVBKGWTMOXDRM-UHFFFAOYSA-N 0 0 271.430 0.804 40 0 CCABRN O=C(NCCN1CCOCC1)[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000019720757 348068092 /nfs/dbraw/zinc/06/80/92/348068092.db2.gz QAQUNHWXVGVPDJ-YNEHKIRRSA-N 0 0 252.358 0.871 40 0 CCABRN O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1Cc1ccncc1 ZINC000018085028 348056161 /nfs/dbraw/zinc/05/61/61/348056161.db2.gz HYGMHAYZUPHIHS-BKUVIOGVSA-N 0 0 256.261 0.520 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n(CC(N)=O)n2)s1 ZINC000019217484 348057732 /nfs/dbraw/zinc/05/77/32/348057732.db2.gz ZNHKWNTYYQVGEM-UHFFFAOYSA-N 0 0 264.310 0.348 40 0 CCABRN Cc1ncc2c(n1)[C@]1(CCCN(S(C)(=O)=O)C1)OCC2 ZINC000019287411 348058706 /nfs/dbraw/zinc/05/87/06/348058706.db2.gz XCVOSKGEJVGXCS-CYBMUJFWSA-N 0 0 297.380 0.608 40 0 CCABRN CNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000028209375 348105872 /nfs/dbraw/zinc/10/58/72/348105872.db2.gz ZGJFKDHJKDBUTH-LLVKDONJSA-N 0 0 296.348 0.421 40 0 CCABRN Cn1cc(CNC(=O)Cn2nnc3ccccc32)cn1 ZINC000028233723 348105945 /nfs/dbraw/zinc/10/59/45/348105945.db2.gz RVWCXUJASHWUNP-UHFFFAOYSA-N 0 0 270.296 0.481 40 0 CCABRN CN(C(=O)c1ccco1)C(=S)N1CCN(C)CC1 ZINC000031852178 348128735 /nfs/dbraw/zinc/12/87/35/348128735.db2.gz MEQPONJSLVFPEY-UHFFFAOYSA-N 0 0 267.354 0.884 40 0 CCABRN COC(=O)CN(C(=O)C(C)(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000032641246 348135910 /nfs/dbraw/zinc/13/59/10/348135910.db2.gz ZJXUJVDTSLINAN-VIFPVBQESA-N 0 0 291.369 0.221 40 0 CCABRN Cc1ccc(CN(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000037487579 348189711 /nfs/dbraw/zinc/18/97/11/348189711.db2.gz UAWYGOGMEQHEAV-STQMWFEESA-N 0 0 269.366 0.585 40 0 CCABRN C[C@@H](C[NH+]1CCN(CC(F)(F)F)CC1)C(=O)[O-] ZINC000061941659 348661362 /nfs/dbraw/zinc/66/13/62/348661362.db2.gz NKHCPTROYZNAMO-QMMMGPOBSA-N 0 0 254.252 0.887 40 0 CCABRN OCc1ccc(CNC2(Cc3cc(CO)on3)COC2)o1 ZINC000067898065 348789814 /nfs/dbraw/zinc/78/98/14/348789814.db2.gz HAYMFPJBUVRJIE-UHFFFAOYSA-N 0 0 294.307 0.354 40 0 biogenic,in-vitro CCABRN O=C([O-])[C@@H](CC(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000068605297 348817875 /nfs/dbraw/zinc/81/78/75/348817875.db2.gz ZQSBQYNQUYRRAK-GFCCVEGCSA-N 0 0 262.309 0.618 40 0 CCABRN COCCNC(=O)N1CCc2nc(NC(C)=O)sc2C1 ZINC000070638397 348894571 /nfs/dbraw/zinc/89/45/71/348894571.db2.gz OATWUHFREHZJED-UHFFFAOYSA-N 0 0 298.368 0.816 40 0 CCABRN CN([C@@H]1CCCN(c2ncccn2)CC1)S(C)(=O)=O ZINC000072351151 348920736 /nfs/dbraw/zinc/92/07/36/348920736.db2.gz CDASHRJSTIPGQE-LLVKDONJSA-N 0 0 284.385 0.727 40 0 CCABRN COCCc1noc(C2CCN(C(C)=O)CC2)n1 ZINC000090608711 180012346 /nfs/dbraw/zinc/01/23/46/180012346.db2.gz YEDOFPFQRAOXHV-UHFFFAOYSA-N 0 0 253.302 0.984 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12 ZINC000138003413 350439573 /nfs/dbraw/zinc/43/95/73/350439573.db2.gz PIUYAKKWZBNDBA-YXMPFFBPSA-N 0 0 270.288 0.910 40 0 CCABRN CN1CCN(C(=O)c2cn(C)c3ccccc3c2=O)CC1 ZINC000138220089 350440645 /nfs/dbraw/zinc/44/06/45/350440645.db2.gz GTSOZGIMRCNUFH-UHFFFAOYSA-N 0 0 285.347 0.926 40 0 CCABRN O=c1c(=CNc2cccc(O)c2)sc2ncnn12 ZINC000618254964 365960192 /nfs/dbraw/zinc/96/01/92/365960192.db2.gz LBNRCDGSEHWWED-UITAMQMPSA-N 0 0 260.278 0.426 40 0 CCABRN O=C(CO)N1CC[C@H]([C@@H]2C(=O)Nc3ccccc32)C1 ZINC000107809913 186193084 /nfs/dbraw/zinc/19/30/84/186193084.db2.gz SDXGQZKAKWNDQO-ZANVPECISA-N 0 0 260.293 0.563 40 0 CCABRN CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1SC ZINC000217360702 351947130 /nfs/dbraw/zinc/94/71/30/351947130.db2.gz WSOXUCRZIWSQLU-RNFRBKRXSA-N 0 0 253.345 0.261 40 0 CCABRN O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1Nc1ccccc1 ZINC000217419728 351947960 /nfs/dbraw/zinc/94/79/60/351947960.db2.gz WVYYYMLJWFLSNH-NXEZZACHSA-N 0 0 267.310 0.204 40 0 CCABRN NC(=O)CN1CCO[C@H](COc2cccc(Cl)c2)C1 ZINC000217484685 351948341 /nfs/dbraw/zinc/94/83/41/351948341.db2.gz IFVDWOQTUSTBOT-LBPRGKRZSA-N 0 0 284.743 0.905 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)C2CCCC2)[C@H](O)[C@@H]1O ZINC000225507234 352007047 /nfs/dbraw/zinc/00/70/47/352007047.db2.gz SLXQGWGTNARBLQ-KKOKHZNYSA-N 0 0 257.330 0.050 40 0 biogenic,in-vitro CCABRN CCOC(=O)[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217988060 351952243 /nfs/dbraw/zinc/95/22/43/351952243.db2.gz MZQOAVDSPHMVAW-DGCLKSJQSA-N 0 0 283.349 0.802 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@H]2C[C@]2([NH3+])C(=O)[O-])cc1 ZINC000217992235 351952309 /nfs/dbraw/zinc/95/23/09/351952309.db2.gz MENMMGLXEVONCU-GXSJLCMTSA-N 0 0 255.295 0.323 40 0 CCABRN CCOC[C@@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076550 351954290 /nfs/dbraw/zinc/95/42/90/351954290.db2.gz FBECYBTWPPWKOZ-HZSPNIEDSA-N 0 0 299.392 0.940 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218525347 351959074 /nfs/dbraw/zinc/95/90/74/351959074.db2.gz XJTYOEJIKVMSHZ-QXEWZRGKSA-N 0 0 289.740 0.633 40 0 CCABRN CS(=O)(=O)N(CC(N)=O)Cc1ccccc1F ZINC000224286560 351997978 /nfs/dbraw/zinc/99/79/78/351997978.db2.gz BYRWHFGYELBXJX-UHFFFAOYSA-N 0 0 260.290 0.073 40 0 CCABRN CN1CCN(S(=O)(=O)c2ccc(F)s2)CC1 ZINC000225386263 352002007 /nfs/dbraw/zinc/00/20/07/352002007.db2.gz PSKMTVDKUFNSMC-UHFFFAOYSA-N 0 0 264.347 0.823 40 0 CCABRN CS(=O)(=O)N[C@@H](CC(N)=O)c1ccc(F)cc1 ZINC000225944560 352017410 /nfs/dbraw/zinc/01/74/10/352017410.db2.gz LWRRYMRNMBOTCJ-VIFPVBQESA-N 0 0 260.290 0.291 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ocnc2C)Cc2ccnn21 ZINC000248025102 352429984 /nfs/dbraw/zinc/42/99/84/352429984.db2.gz KAMDIWZLOZKQCE-SNVBAGLBSA-N 0 0 289.295 0.123 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2scnc2C)Cc2cncn21 ZINC000248073474 352431623 /nfs/dbraw/zinc/43/16/23/352431623.db2.gz ZCQNZKGFMZTZMX-LLVKDONJSA-N 0 0 291.380 0.951 40 0 CCABRN O=c1cc(CC[C@@H]2CN(c3ccncn3)CCO2)nc[nH]1 ZINC000257262153 352552030 /nfs/dbraw/zinc/55/20/30/352552030.db2.gz LKIHEYGVMIBDDL-GFCCVEGCSA-N 0 0 287.323 0.810 40 0 CCABRN COCC(=O)N1CC2(C1)OCC[C@@H]2COc1cccnc1 ZINC000306126448 354172725 /nfs/dbraw/zinc/17/27/25/354172725.db2.gz DWFBWQJMEKPQPL-GFCCVEGCSA-N 0 0 292.335 0.724 40 0 CCABRN CC(C)n1ccc(CN2CCC(S(N)(=O)=O)CC2)n1 ZINC000330365339 354327386 /nfs/dbraw/zinc/32/73/86/354327386.db2.gz LKPUXAORVIVXPY-UHFFFAOYSA-N 0 0 286.401 0.717 40 0 CCABRN C[C@@H](NC(=O)N1CC[C@H](c2nccn2C)C1)C(=O)N(C)C ZINC000332342919 354650166 /nfs/dbraw/zinc/65/01/66/354650166.db2.gz FOLQRZWYCBHEJN-MNOVXSKESA-N 0 0 293.371 0.396 40 0 CCABRN CCNc1cc(-c2cccnc2)nc(N[C@@H](C)CO)n1 ZINC000328972214 202135528 /nfs/dbraw/zinc/13/55/28/202135528.db2.gz DVOYOYGVYNYPAY-JTQLQIEISA-N 0 0 273.340 0.607 40 0 CCABRN CNc1cc(-c2ccccn2)nc(NCCCO)n1 ZINC000328995813 202144321 /nfs/dbraw/zinc/14/43/21/202144321.db2.gz JIKCBARWAILKSH-UHFFFAOYSA-N 0 0 259.313 0.218 40 0 CCABRN CNC(=O)C1=NO[C@]2(C1)CCCN(c1ncccn1)C2 ZINC000585101168 359249094 /nfs/dbraw/zinc/24/90/94/359249094.db2.gz KXGCDSWRNPSNHA-ZDUSSCGKSA-N 0 0 275.312 0.338 40 0 CCABRN CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3CC(C)C3)C[C@H]2O1 ZINC000585109232 359249578 /nfs/dbraw/zinc/24/95/78/359249578.db2.gz DMUILHWGIFWPRI-KAKVVRBNSA-N 0 0 280.368 0.785 40 0 CCABRN CS(=O)(=O)NC[C@@H]1CN(C2CCC2)Cc2ccnn21 ZINC000585111501 359250697 /nfs/dbraw/zinc/25/06/97/359250697.db2.gz BXOKLVSWCNKEIM-GFCCVEGCSA-N 0 0 284.385 0.342 40 0 CCABRN CC(C)N1Cc2ccnn2[C@H](CCNS(C)(=O)=O)C1 ZINC000585112150 359250712 /nfs/dbraw/zinc/25/07/12/359250712.db2.gz JGEHFEUWFVHULK-GFCCVEGCSA-N 0 0 286.401 0.588 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)c2ccco2)Cc2ccnn21 ZINC000585111685 359250801 /nfs/dbraw/zinc/25/08/01/359250801.db2.gz FMUWQWWLEGZAPW-LLVKDONJSA-N 0 0 288.307 0.809 40 0 CCABRN NC(=O)CC[C@@]1(O)CCCN(C(=O)c2cccnc2)C1 ZINC000585275269 359256122 /nfs/dbraw/zinc/25/61/22/359256122.db2.gz BOPZYGYPDVDHLM-AWEZNQCLSA-N 0 0 277.324 0.314 40 0 CCABRN CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2c[nH]cn2)C1 ZINC000585275588 359256693 /nfs/dbraw/zinc/25/66/93/359256693.db2.gz HBJYQSOFWIWFDO-CQSZACIVSA-N 0 0 294.355 0.557 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(C(=O)C(C)(C)OC)C1 ZINC000585275664 359257740 /nfs/dbraw/zinc/25/77/40/359257740.db2.gz HTIFSJBQWJNTJO-CQSZACIVSA-N 0 0 286.372 0.291 40 0 CCABRN CCCC(=O)NCC(=O)Nc1cnc(N2CCCC2)nc1 ZINC000224278755 189741483 /nfs/dbraw/zinc/74/14/83/189741483.db2.gz IUZPGQKPILPWOD-UHFFFAOYSA-N 0 0 291.355 0.932 40 0 CCABRN COC[C@H](C)NC(=S)Nc1cc(OC)ncn1 ZINC000225183579 189744969 /nfs/dbraw/zinc/74/49/69/189744969.db2.gz MRPVCZPSVUAPFM-ZETCQYMHSA-N 0 0 256.331 0.807 40 0 CCABRN COCCNC(=O)c1ccc(NCCOC)c(N)c1 ZINC000225411113 189750329 /nfs/dbraw/zinc/75/03/29/189750329.db2.gz DKJXTOMPDQSLFP-UHFFFAOYSA-N 0 0 267.329 0.703 40 0 CCABRN COC(=O)[C@@H]1Cc2[nH]cnc2CN1C1CCOCC1 ZINC000015707152 284192689 /nfs/dbraw/zinc/19/26/89/284192689.db2.gz ANNXMSHDRFDRJF-LBPRGKRZSA-N 0 0 265.313 0.488 40 0 biogenic,in-vitro CCABRN Cc1c(C(=O)N2CCN(C)CC2)cnc2ccnn21 ZINC000038829562 291499736 /nfs/dbraw/zinc/49/97/36/291499736.db2.gz WDHHHXZXPOUSDU-UHFFFAOYSA-N 0 0 259.313 0.425 40 0 CCABRN O=C(c1cc[nH]n1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257269889 296200746 /nfs/dbraw/zinc/20/07/46/296200746.db2.gz MRVDGXWTBZIIAM-JQWIXIFHSA-N 0 0 251.286 0.166 40 0 CCABRN Nc1cccc([C@H]2CN(Cc3cc[nH]n3)CCO2)n1 ZINC000257205276 190011230 /nfs/dbraw/zinc/01/12/30/190011230.db2.gz AYIOSGHLCMQHOV-GFCCVEGCSA-N 0 0 259.313 0.960 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(C)=O ZINC000257216832 190013960 /nfs/dbraw/zinc/01/39/60/190013960.db2.gz CWGXWWNKBRRHRG-CQSZACIVSA-N 0 0 275.352 0.465 40 0 CCABRN O=C(c1ccncn1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257224014 190015396 /nfs/dbraw/zinc/01/53/96/190015396.db2.gz DZXNPBQNBMXYMB-ZDUSSCGKSA-N 0 0 299.334 0.740 40 0 CCABRN O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1cncnc1 ZINC000257229486 190015885 /nfs/dbraw/zinc/01/58/85/190015885.db2.gz FYHMMWCXKBDOFL-JHJVBQTASA-N 0 0 287.323 0.558 40 0 CCABRN Cc1cccc(N2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)n1 ZINC000257252716 190020526 /nfs/dbraw/zinc/02/05/26/190020526.db2.gz JVVZNAIXCPTSAI-ZIAGYGMSSA-N 0 0 298.346 0.765 40 0 CCABRN CC(=O)N1CCN(C)C[C@@H]1C(=O)Nc1ccccc1 ZINC000257248207 190019883 /nfs/dbraw/zinc/01/98/83/190019883.db2.gz JCQAYGQZYOTNTP-CYBMUJFWSA-N 0 0 261.325 0.788 40 0 CCABRN COCC(=O)N1CCOC[C@@H](Cc2cc(C)ncn2)C1 ZINC000257248214 190019927 /nfs/dbraw/zinc/01/99/27/190019927.db2.gz JCQKJSJMJIBHCR-LBPRGKRZSA-N 0 0 279.340 0.449 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CN(Cc3nccn3C)CCO2)n1 ZINC000257251559 190020054 /nfs/dbraw/zinc/02/00/54/190020054.db2.gz JRGAXZKXVWQORN-NSHDSACASA-N 0 0 289.339 0.798 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cnn(C)c2)[C@H]1O ZINC000257265065 190023186 /nfs/dbraw/zinc/02/31/86/190023186.db2.gz LXENNXOSAQFGQN-IJLUTSLNSA-N 0 0 267.329 0.421 40 0 CCABRN CC(=O)N1CCN[C@@H](C(=O)NCCc2ccccc2)C1 ZINC000257258891 190021614 /nfs/dbraw/zinc/02/16/14/190021614.db2.gz KVXODZADNQDSGM-CQSZACIVSA-N 0 0 275.352 0.166 40 0 CCABRN COCCC(=O)NC[C@@]1(O)CCN(c2ccccn2)C1 ZINC000257263346 190022188 /nfs/dbraw/zinc/02/21/88/190022188.db2.gz LPLHXZWJMBGFQQ-AWEZNQCLSA-N 0 0 279.340 0.176 40 0 CCABRN CNc1cc(CC[C@@H]2CN(S(C)(=O)=O)CCO2)ccn1 ZINC000257276988 190025827 /nfs/dbraw/zinc/02/58/27/190025827.db2.gz NVZUDRFAVJRGCY-GFCCVEGCSA-N 0 0 299.396 0.716 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(C2CCOCC2)C1 ZINC000257286614 190026996 /nfs/dbraw/zinc/02/69/96/190026996.db2.gz PMFRMOOYDDLLPL-SNVBAGLBSA-N 0 0 299.396 0.782 40 0 CCABRN CN1C(=O)CCC[C@H]2CN(C(=O)c3ncccn3)CC[C@H]21 ZINC000257275726 190024910 /nfs/dbraw/zinc/02/49/10/190024910.db2.gz NQQNMJAWJQNGPM-NWDGAFQWSA-N 0 0 288.351 0.950 40 0 CCABRN COCCN1CCO[C@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257315732 190033004 /nfs/dbraw/zinc/03/30/04/190033004.db2.gz VCNZQNTVSCZSIB-JTQLQIEISA-N 0 0 253.302 0.510 40 0 CCABRN CCOCC(=O)N(C)[C@@H]1CCCC[C@@H](OC)[C@@H]1O ZINC000257332085 190035814 /nfs/dbraw/zinc/03/58/14/190035814.db2.gz XVRFJIMMJORVDU-NQBHXWOUSA-N 0 0 259.346 0.800 40 0 CCABRN CCS(=O)(=O)NCc1ccnc([C@@H]2CCCOC2)n1 ZINC000257335396 190036049 /nfs/dbraw/zinc/03/60/49/190036049.db2.gz YJYRUKGZJLKWJY-SNVBAGLBSA-N 0 0 285.369 0.810 40 0 CCABRN COc1ncc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257337439 190036388 /nfs/dbraw/zinc/03/63/88/190036388.db2.gz YSTRXANWESITHY-JSGCOSHPSA-N 0 0 279.340 0.601 40 0 CCABRN CNc1cc(C)nc([C@H]2COCCN2S(C)(=O)=O)n1 ZINC000257341310 190036743 /nfs/dbraw/zinc/03/67/43/190036743.db2.gz ZJUMJCXHJMXKQO-SECBINFHSA-N 0 0 286.357 0.160 40 0 CCABRN COCC(=O)N1CCO[C@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257341421 190036797 /nfs/dbraw/zinc/03/67/97/190036797.db2.gz ZKFDTIPFPVXDLT-VIFPVBQESA-N 0 0 267.285 0.037 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2ccnc(NC(C)=O)c2)[C@H]1O ZINC000257341577 190036919 /nfs/dbraw/zinc/03/69/19/190036919.db2.gz ZKYBJLFLRPVSTA-NQBHXWOUSA-N 0 0 293.323 0.308 40 0 CCABRN COC(=O)CCn1nnc(-c2ccc(OC)cc2)n1 ZINC000000416928 169635255 /nfs/dbraw/zinc/63/52/55/169635255.db2.gz QFOZRHPGNDVYFN-UHFFFAOYSA-N 0 0 262.269 0.912 40 0 CCABRN Cn1c(=O)ccc2c1CCN(C(=O)N1CCOCC1)CC2 ZINC000096196639 256817604 /nfs/dbraw/zinc/81/76/04/256817604.db2.gz MJKSZOWYONSTKW-UHFFFAOYSA-N 0 0 291.351 0.238 40 0 CCABRN COCC(=O)N1C[C@@H]2C[C@H](Cc3nnc(C)o3)O[C@@H]2C1 ZINC000096220209 256827554 /nfs/dbraw/zinc/82/75/54/256827554.db2.gz SRHASKDNCMKTGT-HBNTYKKESA-N 0 0 281.312 0.183 40 0 CCABRN CS(=O)(=O)N1C[C@@H]2C[C@]2(NC(=O)c2ccoc2)C1 ZINC000096248950 256834257 /nfs/dbraw/zinc/83/42/57/256834257.db2.gz KXYJWVXNDWXJHK-ONGXEEELSA-N 0 0 270.310 0.043 40 0 CCABRN CCN1CC[C@@H]2[C@H](CC1)N(C(C)=O)CCS2(=O)=O ZINC000096251608 256834657 /nfs/dbraw/zinc/83/46/57/256834657.db2.gz IRBADDYPUGOYEU-NWDGAFQWSA-N 0 0 274.386 0.116 40 0 CCABRN CN1NC2=NN(c3ccc(Br)cc3)NC2=C1N ZINC000000031868 388752291 /nfs/dbraw/zinc/75/22/91/388752291.db2.gz MOWQOHXOXNUYGL-UHFFFAOYSA-N 0 0 295.144 0.665 40 0 CCABRN O[C@@H]1CO[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000004831505 388759766 /nfs/dbraw/zinc/75/97/66/388759766.db2.gz KRNWQNYQBBRLMC-VEGXAWMVSA-N 0 0 252.266 0.221 40 0 in-vitro CCABRN CS[C@]12OC[C@H](O1)[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]1O2 ZINC000004933592 388761299 /nfs/dbraw/zinc/76/12/99/388761299.db2.gz BQYLMXPFIILQFA-YRMXFSIDSA-N 0 0 276.310 0.651 40 0 CCABRN COC(=O)[C@@H]1Cc2ncn(C)c2CN1C(=O)C(C)(C)C ZINC000012530313 388785836 /nfs/dbraw/zinc/78/58/36/388785836.db2.gz RXKKODCIOQZAOQ-JTQLQIEISA-N 0 0 279.340 0.893 40 0 biogenic,in-vitro CCABRN CCOC(=O)/C=C1\C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]12 ZINC000033938203 388834529 /nfs/dbraw/zinc/83/45/29/388834529.db2.gz YUHYWSBJVSCCJM-LOVVJMJMSA-N 0 0 284.264 0.278 40 0 CCABRN CC1=C[C@@]2(Nc3ccccc3O2)C(C(N)=O)=C(N)O1 ZINC000040546274 388852974 /nfs/dbraw/zinc/85/29/74/388852974.db2.gz MWQIFYBOZURPAT-ZDUSSCGKSA-N 0 0 259.265 0.777 40 0 CCABRN OCc1nnc2sc(-c3cccc(CO)c3)nn12 ZINC000041126814 388861783 /nfs/dbraw/zinc/86/17/83/388861783.db2.gz OEGIXHXFXDYEOP-UHFFFAOYSA-N 0 0 262.294 0.837 40 0 CCABRN NC(=O)Cc1cccc(-c2nn3cnnc3s2)c1 ZINC000041126858 388861851 /nfs/dbraw/zinc/86/18/51/388861851.db2.gz QVROSCCTDIGFCP-UHFFFAOYSA-N 0 0 259.294 0.881 40 0 CCABRN CNc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 ZINC000072210772 388960469 /nfs/dbraw/zinc/96/04/69/388960469.db2.gz PQYQTYYVXNUISL-UHFFFAOYSA-N 0 0 291.760 0.798 40 0 CCABRN CC(=O)N(CC1CC[NH+](CC(=O)[O-])CC1)C1CC1 ZINC000079418406 388996972 /nfs/dbraw/zinc/99/69/72/388996972.db2.gz HLUXBTXZRKKKPG-UHFFFAOYSA-N 0 0 254.330 0.794 40 0 CCABRN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccoc1 ZINC000096184479 389047929 /nfs/dbraw/zinc/04/79/29/389047929.db2.gz HFVAPAZUPVGMOP-NEPJUHHUSA-N 0 0 270.354 0.888 40 0 CCABRN O=C(CC1CC1)NCc1cc(=O)n2c(n1)CNCCC2 ZINC000096197644 389049838 /nfs/dbraw/zinc/04/98/38/389049838.db2.gz BQZJAKIWUMXSNP-UHFFFAOYSA-N 0 0 276.340 0.153 40 0 CCABRN Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CCC2)cn1 ZINC000096200591 389051327 /nfs/dbraw/zinc/05/13/27/389051327.db2.gz VVEBJRKZVICMSO-STQMWFEESA-N 0 0 263.341 0.725 40 0 CCABRN CC(=O)N1CCOC[C@]2(CN(C(=O)CC3CC3)CCO2)C1 ZINC000096229548 389054219 /nfs/dbraw/zinc/05/42/19/389054219.db2.gz HQGPBQIBQFKJNT-OAHLLOKOSA-N 0 0 296.367 0.263 40 0 CCABRN CC(=O)N1CCC2(CC1)C(=O)N(CC1CC1)CCN2C ZINC000096230125 389055165 /nfs/dbraw/zinc/05/51/65/389055165.db2.gz WITWDIHGUJGJJH-UHFFFAOYSA-N 0 0 279.384 0.552 40 0 CCABRN Cn1c(=O)ccc2c1CC[C@H](NC(=O)[C@H]1CCOC1)C2 ZINC000096260637 389058157 /nfs/dbraw/zinc/05/81/57/389058157.db2.gz BOVLCGKOHZMLHW-RYUDHWBXSA-N 0 0 276.336 0.395 40 0 CCABRN Cn1nc(Cn2ccnc2)c2c1CN([C@H]1CCOC1)C2 ZINC000096259112 389058171 /nfs/dbraw/zinc/05/81/71/389058171.db2.gz JAKXIVVQPXCLIF-NSHDSACASA-N 0 0 273.340 0.769 40 0 CCABRN O=c1[nH]cccc1S(=O)(=O)N1CCSCC1 ZINC000096511718 389062726 /nfs/dbraw/zinc/06/27/26/389062726.db2.gz XTGJBBVKPNQOLK-UHFFFAOYSA-N 0 0 260.340 0.112 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1cccc(N)c1 ZINC000096521972 389064137 /nfs/dbraw/zinc/06/41/37/389064137.db2.gz HMOABWBHLQZQTI-MNOVXSKESA-N 0 0 259.327 0.098 40 0 CCABRN CCN1C(=O)[C@H](N)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000096525989 389064810 /nfs/dbraw/zinc/06/48/10/389064810.db2.gz HSMOOOQGEXGPQG-NEPJUHHUSA-N 0 0 250.298 0.934 40 0 CCABRN Cc1ccccc1[C@@]1(CS(C)(=O)=O)OC[C@H](CO)O1 ZINC000096531712 389065424 /nfs/dbraw/zinc/06/54/24/389065424.db2.gz WTRXWIVCWBDOAE-AAEUAGOBSA-N 0 0 286.349 0.600 40 0 CCABRN CS(=O)(=O)C[C@]1(c2ccc(F)cc2)OC[C@@H](CO)O1 ZINC000096531692 389065527 /nfs/dbraw/zinc/06/55/27/389065527.db2.gz DHTVAKXFTJYRET-NEPJUHHUSA-N 0 0 290.312 0.431 40 0 CCABRN CCS(=O)(=O)N1CC(c2[nH]nc3ncccc32)C1 ZINC000205697729 389130051 /nfs/dbraw/zinc/13/00/51/389130051.db2.gz LYDAKAZNDHBHHQ-UHFFFAOYSA-N 0 0 266.326 0.707 40 0 CCABRN Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@@H]3O2)c1 ZINC000222251547 389141215 /nfs/dbraw/zinc/14/12/15/389141215.db2.gz BMZYEQKNCJNHEB-QCQGSNGOSA-N 0 0 285.299 0.800 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](C(N)=S)[C@H]1c1ccc2c(c1)OCO2 ZINC000242687449 389202675 /nfs/dbraw/zinc/20/26/75/389202675.db2.gz UGJGBLMEADAZDF-MXWKQRLJSA-N 0 0 299.373 0.828 40 0 CCABRN C[C@@]1(CO)C[C@@H]2[C@H](C1)[C@H](O)C1=C(C[C@@]2(C)O)C(=O)OC1 ZINC000252504702 389264661 /nfs/dbraw/zinc/26/46/61/389264661.db2.gz DBKIEMOKQWYZOA-BLSOKALJSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN CCOC(=O)Cn1cc(C(=O)C(N)=O)c2ccccc21 ZINC000408572640 389374569 /nfs/dbraw/zinc/37/45/69/389374569.db2.gz ROHDMYYCHFMEOU-UHFFFAOYSA-N 0 0 274.276 0.872 40 0 CCABRN CC1CCC(NC(=O)C(=O)NCCN2CCOCC2)CC1 ZINC000408706807 389374863 /nfs/dbraw/zinc/37/48/63/389374863.db2.gz DYIKOJUYWIPXJJ-UHFFFAOYSA-N 0 0 297.399 0.130 40 0 CCABRN CN(C)C(=O)NC1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000108530989 288982346 /nfs/dbraw/zinc/98/23/46/288982346.db2.gz JOTOEUKFIXSQGV-UHFFFAOYSA-N 0 0 275.374 0.072 40 0 CCABRN CCn1nncc1CN1C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000530197412 285566358 /nfs/dbraw/zinc/56/63/58/285566358.db2.gz NNKYSPRRJQCUJF-CYBMUJFWSA-N 0 0 299.334 0.961 40 0 CCABRN C[C@@H](c1nc(N)n[nH]1)N1C(=O)c2ccccc2C1=O ZINC000227150011 287159772 /nfs/dbraw/zinc/15/97/72/287159772.db2.gz GBJSSJXJQXMIOD-LURJTMIESA-N 0 0 257.253 0.744 40 0 CCABRN Cc1cc(=O)[nH]c2nnc(SCC(=O)NC(C)C)n21 ZINC000004249995 169949081 /nfs/dbraw/zinc/94/90/81/169949081.db2.gz DFWBUUXWMQXWJT-UHFFFAOYSA-N 0 0 281.341 0.343 40 0 CCABRN COCCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 ZINC000004498299 169972885 /nfs/dbraw/zinc/97/28/85/169972885.db2.gz UTXWDWXSYPRILC-UHFFFAOYSA-N 0 0 289.335 0.589 40 0 CCABRN CCSC(C[C@@H](O)[C@@H](O)[C@H](O)CO)SCC ZINC000004758368 170012409 /nfs/dbraw/zinc/01/24/09/170012409.db2.gz VDHMMJYSSOXQQM-NQMVMOMDSA-N 0 0 270.416 0.284 40 0 CCABRN COCCNC(=S)N1CCC(NC(C)=O)CC1 ZINC000004888576 170036576 /nfs/dbraw/zinc/03/65/76/170036576.db2.gz WBZMTJPDUGLJEU-UHFFFAOYSA-N 0 0 259.375 0.108 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccccc2OC)C1=O ZINC000005006466 170054420 /nfs/dbraw/zinc/05/44/20/170054420.db2.gz XIHQRNLMDLFYRG-JXMROGBWSA-N 0 0 290.275 0.761 40 0 CCABRN Nc1cc(S(N)(=O)=O)ccc1Br ZINC000005011270 170055356 /nfs/dbraw/zinc/05/53/56/170055356.db2.gz AUFMHQSAEAOXHZ-UHFFFAOYSA-N 0 0 251.105 0.679 40 0 CCABRN COCCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1 ZINC000005251254 170079500 /nfs/dbraw/zinc/07/95/00/170079500.db2.gz PNSKBAOMUYGWQK-UHFFFAOYSA-N 0 0 280.280 0.174 40 0 CCABRN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@]3(CO)O2)c1 ZINC000005418548 170096992 /nfs/dbraw/zinc/09/69/92/170096992.db2.gz BMZYEQKNCJNHEB-NFFDBFGFSA-N 0 0 285.299 0.800 40 0 CCABRN COCc1nc(N)nc(N2N=C(C)CC2(C)C)n1 ZINC000005757815 170137513 /nfs/dbraw/zinc/13/75/13/170137513.db2.gz GECKYEFFMJHGDF-UHFFFAOYSA-N 0 0 250.306 0.965 40 0 CCABRN C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1CC1 ZINC000006468735 170203348 /nfs/dbraw/zinc/20/33/48/170203348.db2.gz HQKRVIMDNWKTRM-SECBINFHSA-N 0 0 268.338 0.632 40 0 CCABRN O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1 ZINC000007216352 170272575 /nfs/dbraw/zinc/27/25/75/170272575.db2.gz FDPUVMFYXDEEID-UHFFFAOYSA-N 0 0 276.264 0.085 40 0 CCABRN O=C(Cn1cnnn1)Nc1ccc2c(c1)OCCO2 ZINC000007598742 170292453 /nfs/dbraw/zinc/29/24/53/170292453.db2.gz CBITZTGEZRWZNI-UHFFFAOYSA-N 0 0 261.241 0.083 40 0 CCABRN COc1ccc(CC(=O)N2CCN(C=O)CC2)cc1 ZINC000008117067 170319657 /nfs/dbraw/zinc/31/96/57/170319657.db2.gz ZJDZSGZMCBPJFY-UHFFFAOYSA-N 0 0 262.309 0.538 40 0 CCABRN O=C(CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)NC[C@@H]1CCCO1 ZINC000008471730 170336774 /nfs/dbraw/zinc/33/67/74/170336774.db2.gz RVUDDSNVRBPGDE-SDDRHHMPSA-N 0 0 292.335 0.233 40 0 CCABRN O=C(CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)NC[C@H]1CCCO1 ZINC000008471727 170337050 /nfs/dbraw/zinc/33/70/50/170337050.db2.gz RVUDDSNVRBPGDE-UTUOFQBUSA-N 0 0 292.335 0.233 40 0 CCABRN CCN1CCN(C(=O)c2cnc3nc(C)nn3c2C)CC1 ZINC000014608472 170638895 /nfs/dbraw/zinc/63/88/95/170638895.db2.gz IUOPTMNKUMHEAQ-UHFFFAOYSA-N 0 0 288.355 0.519 40 0 CCABRN C[C@H]1C[C@H]1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1 ZINC000019495914 170814855 /nfs/dbraw/zinc/81/48/55/170814855.db2.gz AUVJBZKAHXGSMJ-GXSJLCMTSA-N 0 0 276.340 0.642 40 0 CCABRN CC[C@@H]1C(=O)NCCN1C(=O)CCc1nc(C(C)C)no1 ZINC000019656146 170833926 /nfs/dbraw/zinc/83/39/26/170833926.db2.gz XOPQNTPPVQXMBZ-SNVBAGLBSA-N 0 0 294.355 0.863 40 0 CCABRN Nc1ccccc1S(=O)(=O)NC[C@@H]1CCCO1 ZINC000020155309 171038334 /nfs/dbraw/zinc/03/83/34/171038334.db2.gz JMSZPVZXVKHAOG-VIFPVBQESA-N 0 0 256.327 0.726 40 0 CCABRN O=C(Nc1ccc(O)cc1)C(=S)N1CCOCC1 ZINC000020458098 171209056 /nfs/dbraw/zinc/20/90/56/171209056.db2.gz JWPOGIYYMPRRJT-UHFFFAOYSA-N 0 0 266.322 0.990 40 0 CCABRN CCOC(=O)[C@@H](N)CSCC(=O)Nc1ccccn1 ZINC000020609169 171267469 /nfs/dbraw/zinc/26/74/69/171267469.db2.gz ANMHCKMEJLWNFG-VIFPVBQESA-N 0 0 283.353 0.644 40 0 CCABRN COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(N)=O)c1 ZINC000022229551 171380058 /nfs/dbraw/zinc/38/00/58/171380058.db2.gz GOSQSEDPVILYJX-NSHDSACASA-N 0 0 298.364 0.642 40 0 CCABRN CC(C)CN1CN=C(NS(=O)(=O)C(C)C)NC1 ZINC000040387384 174251734 /nfs/dbraw/zinc/25/17/34/174251734.db2.gz CZIKDAIBUYPOGO-UHFFFAOYSA-N 0 0 262.379 0.146 40 0 CCABRN CCOC(=O)[C@@H]1CC(=O)N(CCCN2CCOCC2)C1 ZINC000045958434 175389655 /nfs/dbraw/zinc/38/96/55/175389655.db2.gz FXPWPGYVGBEQRM-GFCCVEGCSA-N 0 0 284.356 0.120 40 0 CCABRN O=C(Cn1nc2c3ccccc3ncn2c1=O)N1CCCC1 ZINC000057467171 175596597 /nfs/dbraw/zinc/59/65/97/175596597.db2.gz SFSHDOSZDQMMTI-UHFFFAOYSA-N 0 0 297.318 0.667 40 0 CCABRN CC(C)(C)NC(=O)Cn1nc2c3ccccc3ncn2c1=O ZINC000057467176 175596614 /nfs/dbraw/zinc/59/66/14/175596614.db2.gz LVUKUIJSKPOXPS-UHFFFAOYSA-N 0 0 299.334 0.959 40 0 CCABRN CCCCOC(=O)/C=C1\SC(=O)N(CC(N)=O)C1=O ZINC000065090561 175700837 /nfs/dbraw/zinc/70/08/37/175700837.db2.gz YNEWJZXGITXRIL-ALCCZGGFSA-N 0 0 286.309 0.394 40 0 CCABRN CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N(C)[C@@H]1C ZINC000071255574 176095441 /nfs/dbraw/zinc/09/54/41/176095441.db2.gz LAYGCYSGPGGRFL-VLEAKVRGSA-N 0 0 285.340 0.637 40 0 CCABRN CNC(=O)c1nn(C)cc1I ZINC000072339260 176370898 /nfs/dbraw/zinc/37/08/98/176370898.db2.gz SNTGPYNJOOXTSP-UHFFFAOYSA-N 0 0 265.054 0.384 40 0 CCABRN COc1ccc(C(=O)N2CC[C@H](C(=O)N(C)C)C2)cn1 ZINC000072344559 176373043 /nfs/dbraw/zinc/37/30/43/176373043.db2.gz XIFPHPSQXICBJN-NSHDSACASA-N 0 0 277.324 0.641 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccccc2)Cc2cn(C)nc21 ZINC000072345646 176373272 /nfs/dbraw/zinc/37/32/72/176373272.db2.gz OUVSFPJPZXJNCX-CYBMUJFWSA-N 0 0 298.346 0.906 40 0 CCABRN Cc1nc([C@H]2CCCN2CCO)ncc1C(N)=O ZINC000072351959 176374519 /nfs/dbraw/zinc/37/45/19/176374519.db2.gz OASJMJSLCFHPCJ-SNVBAGLBSA-N 0 0 250.302 0.013 40 0 CCABRN NC(=O)CN1CCC[C@H](c2cncc(-n3ccnc3)n2)C1 ZINC000072355645 176375090 /nfs/dbraw/zinc/37/50/90/176375090.db2.gz YMTKUIWBICRZRK-NSHDSACASA-N 0 0 286.339 0.327 40 0 CCABRN CC(=O)N1CCNC[C@H]1c1cccc(C(=O)N(C)C)c1 ZINC000072366073 176381355 /nfs/dbraw/zinc/38/13/55/176381355.db2.gz IGCLWUJBQLSSOA-AWEZNQCLSA-N 0 0 275.352 0.881 40 0 CCABRN CNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CCO1 ZINC000072379495 176386712 /nfs/dbraw/zinc/38/67/12/176386712.db2.gz UYGGSJDVAHOSRE-ZDUSSCGKSA-N 0 0 298.364 0.212 40 0 CCABRN CC(=O)N1CCC[C@H]1c1nccnc1CCC(N)=O ZINC000072382839 176388239 /nfs/dbraw/zinc/38/82/39/176388239.db2.gz ZKPDLJWPNMCKAR-NSHDSACASA-N 0 0 262.313 0.578 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2ccnc(C)n2)C1 ZINC000072383276 176388891 /nfs/dbraw/zinc/38/88/91/176388891.db2.gz RKHVKVVIYGOMAR-NSHDSACASA-N 0 0 271.342 0.508 40 0 CCABRN Cn1cc(CN2CC(c3nn(C)c4nccnc34)C2)cn1 ZINC000072385828 176390252 /nfs/dbraw/zinc/39/02/52/176390252.db2.gz OAWXKESQUXDXBK-UHFFFAOYSA-N 0 0 283.339 0.696 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H]1c1cccc(NCCO)n1 ZINC000072386586 176392009 /nfs/dbraw/zinc/39/20/09/176392009.db2.gz WBYKYXCSROAGAX-LLVKDONJSA-N 0 0 285.369 0.582 40 0 CCABRN Cc1nc([C@@H]2CCN2C(=O)CO)cc(N2CCCC2)n1 ZINC000072387433 176392593 /nfs/dbraw/zinc/39/25/93/176392593.db2.gz WVERLKJMXOZISZ-LBPRGKRZSA-N 0 0 276.340 0.651 40 0 CCABRN COCC(=O)N1CCC[C@@]1(C)c1nc(C)cc(=O)[nH]1 ZINC000072388361 176393528 /nfs/dbraw/zinc/39/35/28/176393528.db2.gz KRRNRJFLPMSWGN-ZDUSSCGKSA-N 0 0 265.313 0.562 40 0 CCABRN COCC(=O)N1CCCN(c2nc(C)cc(C)n2)CC1 ZINC000072397421 176394533 /nfs/dbraw/zinc/39/45/33/176394533.db2.gz YVMZQXMOAAUWPC-UHFFFAOYSA-N 0 0 278.356 0.779 40 0 CCABRN CO[C@@H]1[C@@H](O)[C@@H](OC)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]12 ZINC000039945584 260134883 /nfs/dbraw/zinc/13/48/83/260134883.db2.gz KCXVHILKGUDBTH-ZYIYBEKCSA-N 0 0 296.319 0.848 40 0 CCABRN CN1C(=O)[C@@H]2C=CC=C[C@@H]2N=C1SCC(N)=O ZINC000000133769 277019367 /nfs/dbraw/zinc/01/93/67/277019367.db2.gz UDAVWKPKVIIHEU-SFYZADRCSA-N 0 0 251.311 0.144 40 0 CCABRN CO[C@@H]1CCOC2(CN(c3cc(C)nc4ncnn43)C2)C1 ZINC000247829243 277294844 /nfs/dbraw/zinc/29/48/44/277294844.db2.gz KQHORRDLAPRJGT-LLVKDONJSA-N 0 0 289.339 0.817 40 0 CCABRN CC(C)CNC(=O)[C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2 ZINC000096083589 277422392 /nfs/dbraw/zinc/42/23/92/277422392.db2.gz DSRUWGVUPQGSSX-FRRDWIJNSA-N 0 0 290.367 0.843 40 0 CCABRN COc1ccccc1NC(=O)C[C@@H](NCC[NH3+])C(=O)[O-] ZINC000032573517 278057202 /nfs/dbraw/zinc/05/72/02/278057202.db2.gz QHQQCQNXCPFTSM-SNVBAGLBSA-N 0 0 281.312 0.025 40 0 CCABRN CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)[S@]1=O ZINC000005602248 278086824 /nfs/dbraw/zinc/08/68/24/278086824.db2.gz ZRMMEMKMDKEFLL-RBZFPXEDSA-N 0 0 293.348 0.877 40 0 CCABRN CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)[S@@]1=O ZINC000005602249 278086960 /nfs/dbraw/zinc/08/69/60/278086960.db2.gz ZRMMEMKMDKEFLL-RNODOKPDSA-N 0 0 293.348 0.877 40 0 CCABRN CC(=O)N[C@H]1CCCC[C@H]1[N@H+](CC(=O)[O-])C1CC1 ZINC000079405181 278176536 /nfs/dbraw/zinc/17/65/36/278176536.db2.gz GGNLZSJAXLXQDL-NWDGAFQWSA-N 0 0 254.330 0.983 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000103617921 278410832 /nfs/dbraw/zinc/41/08/32/278410832.db2.gz ZTUGCYDYDGOCHZ-HTQZYQBOSA-N 0 0 254.286 0.516 40 0 CCABRN Cc1ccc(-n2c3nc(C)nc(C(N)=O)c3[nH]c2=O)cc1 ZINC000021036770 278773639 /nfs/dbraw/zinc/77/36/39/278773639.db2.gz PTNHSWQISAPVOU-UHFFFAOYSA-N 0 0 283.291 0.825 40 0 CCABRN NNc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 ZINC000408712819 279660211 /nfs/dbraw/zinc/66/02/11/279660211.db2.gz UJPFPKHBGRKYEO-VIFPVBQESA-N 0 0 260.297 0.861 40 0 CCABRN O=C(c1ccnnc1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096110670 280221889 /nfs/dbraw/zinc/22/18/89/280221889.db2.gz FPKYSNMYTOLPGW-CHWSQXEVSA-N 0 0 296.334 0.475 40 0 CCABRN Cc1cc(-c2nc3c4cnn(C)c4ncn3n2)n[nH]1 ZINC000006400066 280288391 /nfs/dbraw/zinc/28/83/91/280288391.db2.gz IQNDHEMXNIDFJF-UHFFFAOYSA-N 0 0 254.257 0.710 40 0 CCABRN O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1 ZINC000073647497 280387585 /nfs/dbraw/zinc/38/75/85/280387585.db2.gz JGZSTUNTBFGONM-UHFFFAOYSA-N 0 0 254.249 0.528 40 0 CCABRN CCc1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)no1 ZINC000257238136 281379354 /nfs/dbraw/zinc/37/93/54/281379354.db2.gz HJTQCTDJUSVXSJ-NWDGAFQWSA-N 0 0 293.323 0.309 40 0 CCABRN CC1(C)O[C@H](CO)[C@H]([C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000014586394 281419470 /nfs/dbraw/zinc/41/94/70/281419470.db2.gz FLXVQAMRSMZNMN-YNFQOJQRSA-N 0 0 262.302 0.011 40 0 CCABRN [NH3+][C@@H](C(=O)[O-])C12CC3CC(C1)CC([C@H]([NH3+])C(=O)[O-])(C3)C2 ZINC000004747294 303447188 /nfs/dbraw/zinc/44/71/88/303447188.db2.gz JOQCTWDVUPQENU-KTARAFJVSA-N 0 0 282.340 0.397 40 0 CCABRN [NH3+][C@@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218003757 303477193 /nfs/dbraw/zinc/47/71/93/303477193.db2.gz AGLJVKUFPAMEFM-SCZZXKLOSA-N 0 0 275.713 0.668 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(C3CCCCC3)[C@@H]2C1 ZINC000005224019 304796088 /nfs/dbraw/zinc/79/60/88/304796088.db2.gz MYLHZKWKSNUCKI-VHSXEESVSA-N 0 0 274.411 0.675 40 0 CCABRN CCC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000069535936 521089380 /nfs/dbraw/zinc/08/93/80/521089380.db2.gz HHFBMRYGXTWBCA-WDEREUQCSA-N 0 0 275.370 0.591 40 0 CCABRN CCCNC(=O)C(=O)NCc1cccc(OC)c1 ZINC000006879526 528331062 /nfs/dbraw/zinc/33/10/62/528331062.db2.gz YILYWYYYJCIOQR-UHFFFAOYSA-N 0 0 250.298 0.838 40 0 CCABRN CC(C)(CO)[C@H](O)C(=O)NCCC(=O)Cc1ccccc1 ZINC000199021521 566997394 /nfs/dbraw/zinc/99/73/94/566997394.db2.gz PTVUGLNOPRZQEY-CQSZACIVSA-N 0 0 293.363 0.684 40 0 CCABRN CC[NH+](CC)CCCN(C=O)[C@@H]1CCS(=O)(=O)C1 ZINC000217398774 567167822 /nfs/dbraw/zinc/16/78/22/567167822.db2.gz FOFHPPZEJACNQZ-GFCCVEGCSA-N 0 0 276.402 0.364 40 0 CCABRN NC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 ZINC000408709412 230408099 /nfs/dbraw/zinc/40/80/99/230408099.db2.gz SJAUAKGUHIVBQW-UHFFFAOYSA-N 0 0 287.275 0.633 40 0 CCABRN Cn1cnc(CCN2C(=O)c3ccccc3C2=O)n1 ZINC000095532204 185004727 /nfs/dbraw/zinc/00/47/27/185004727.db2.gz DCNTXKFLBGNBJT-UHFFFAOYSA-N 0 0 256.265 0.654 40 0 CCABRN COCC(=O)N1CCC[C@@]2(CCCC(=O)N2C)C1 ZINC000096049981 185074613 /nfs/dbraw/zinc/07/46/13/185074613.db2.gz MROZUGBAESGRKB-ZDUSSCGKSA-N 0 0 254.330 0.636 40 0 CCABRN CS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1 ZINC000096055697 185076071 /nfs/dbraw/zinc/07/60/71/185076071.db2.gz JNDIJBVUXHIXDU-NWDGAFQWSA-N 0 0 295.364 0.216 40 0 CCABRN COC[C@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21 ZINC000096068369 185085911 /nfs/dbraw/zinc/08/59/11/185085911.db2.gz OXUZBWRGSWIHHB-GFCCVEGCSA-N 0 0 275.356 0.899 40 0 CCABRN Cc1cnc(C(=O)N2CC[C@]3(C[C@H]3C(=O)N(C)C)C2)cn1 ZINC000096075897 185089391 /nfs/dbraw/zinc/08/93/91/185089391.db2.gz FBCUMNPNXGOIRQ-NHYWBVRUSA-N 0 0 288.351 0.725 40 0 CCABRN CN1C(=O)CCC12CCN(C(=O)c1ccnnc1)CC2 ZINC000096075394 185089568 /nfs/dbraw/zinc/08/95/68/185089568.db2.gz ZISPCTYNQIZNKP-UHFFFAOYSA-N 0 0 274.324 0.704 40 0 CCABRN CC(=O)N1CCOC[C@@H]1c1nccc(N2CCOCC2)n1 ZINC000096220629 349617529 /nfs/dbraw/zinc/61/75/29/349617529.db2.gz UEJJNBUWIPRNBX-GFCCVEGCSA-N 0 0 292.339 0.233 40 0 CCABRN CC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(C)=O ZINC000097758876 349648237 /nfs/dbraw/zinc/64/82/37/349648237.db2.gz LJUKLLGXSXAMMB-GJZGRUSLSA-N 0 0 275.352 0.512 40 0 CCABRN CCOc1ccc(-n2ncc3c2ncn(N)c3=N)cc1 ZINC000103707199 349703743 /nfs/dbraw/zinc/70/37/43/349703743.db2.gz HOMDDKGLRNOPPL-UHFFFAOYSA-N 0 0 270.296 0.814 40 0 CCABRN CCC(CC)[C@@H](NC(C)=O)[C@H]1[C@H]([NH3+])C[C@H](C(=O)[O-])[C@H]1O ZINC000034022665 282239968 /nfs/dbraw/zinc/23/99/68/282239968.db2.gz LUBKBQAAWUOYOW-ZOLYEBIHSA-N 0 0 286.372 0.336 40 0 CCABRN NS(=O)(=O)c1ccc(N2C(=O)CCCC2=O)cc1 ZINC000002475634 136393744 /nfs/dbraw/zinc/39/37/44/136393744.db2.gz FQTXLBLHHDRGGP-UHFFFAOYSA-N 0 0 268.294 0.378 40 0 CCABRN COCCNC(=O)c1cccc(NC(N)=S)c1 ZINC000085389722 179047863 /nfs/dbraw/zinc/04/78/63/179047863.db2.gz JZJATWAXZWHRPU-UHFFFAOYSA-N 0 0 253.327 0.718 40 0 CCABRN COc1ccc(OC)c(-n2ncc(C(N)=O)c2N)c1 ZINC000085397845 179050687 /nfs/dbraw/zinc/05/06/87/179050687.db2.gz HVYDKNKAJVRWQL-UHFFFAOYSA-N 0 0 262.269 0.571 40 0 CCABRN Cc1ccc(OCC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)cc1 ZINC000085468944 179074242 /nfs/dbraw/zinc/07/42/42/179074242.db2.gz OTSFWMIAKGBISC-YRGRVCCFSA-N 0 0 279.336 0.622 40 0 CCABRN CN1c2ccc(F)cc2O[C@@H]2C[C@@H](NC(N)=O)[C@@H](O)[C@@H]21 ZINC000257337544 136595252 /nfs/dbraw/zinc/59/52/52/136595252.db2.gz YTFYRDJEHHXNOP-FAQVLOEFSA-N 0 0 281.287 0.193 40 0 CCABRN CCCn1nnnc1SCC(=O)N1CCOCC1 ZINC000001357463 347954398 /nfs/dbraw/zinc/95/43/98/347954398.db2.gz FGOLQODJYKRVAR-UHFFFAOYSA-N 0 0 271.346 0.034 40 0 CCABRN COc1ccc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O ZINC000001681964 347959712 /nfs/dbraw/zinc/95/97/12/347959712.db2.gz LDMQQZHFIIHDQS-UHFFFAOYSA-N 0 0 298.254 0.554 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)COC(C)(C)OC1 ZINC000001729424 347961784 /nfs/dbraw/zinc/96/17/84/347961784.db2.gz LRRLQBPVLCTGIE-UHFFFAOYSA-N 0 0 260.286 0.882 40 0 CCABRN CCCNC(=O)C(=O)NCCOc1ccccc1 ZINC000003073536 347977167 /nfs/dbraw/zinc/97/71/67/347977167.db2.gz ZXZOPEZAEOGTOR-UHFFFAOYSA-N 0 0 250.298 0.708 40 0 CCABRN Cn1nccc1CNC(=O)Cn1nnc(-c2ccccc2)n1 ZINC000002787576 347972858 /nfs/dbraw/zinc/97/28/58/347972858.db2.gz ZHUHLDVEAQPZCI-UHFFFAOYSA-N 0 0 297.322 0.390 40 0 CCABRN CCn1cc(CNC(=O)c2nc3ncccn3n2)c(C)n1 ZINC000002808294 347972967 /nfs/dbraw/zinc/97/29/67/347972967.db2.gz KDJJIAOOKBMKQX-UHFFFAOYSA-N 0 0 285.311 0.579 40 0 CCABRN CCn1cc(CNS(=O)(=O)c2cnn(CC)c2C)cn1 ZINC000002803528 347973057 /nfs/dbraw/zinc/97/30/57/347973057.db2.gz SGISVFWCONQERZ-UHFFFAOYSA-N 0 0 297.384 0.906 40 0 CCABRN COc1cccc(OC)c1C(=O)Nc1nnn(C)n1 ZINC000000529520 347949558 /nfs/dbraw/zinc/94/95/58/347949558.db2.gz SGSAQOATEIYAKD-UHFFFAOYSA-N 0 0 263.257 0.480 40 0 CCABRN NC(=O)CSc1nnc(COc2ccccc2)n1N ZINC000000807253 347951365 /nfs/dbraw/zinc/95/13/65/347951365.db2.gz JIWNVWQIAOFDQY-UHFFFAOYSA-N 0 0 279.325 0.148 40 0 CCABRN Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C ZINC000003869400 347986564 /nfs/dbraw/zinc/98/65/64/347986564.db2.gz HLRUKOJSWOKCPP-CRWXNKLISA-N 0 0 278.308 0.265 40 0 CCABRN CCOC(=O)C[C@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003846642 347986695 /nfs/dbraw/zinc/98/66/95/347986695.db2.gz IXKSZGHMDSCBKC-QMMMGPOBSA-N 0 0 268.313 0.449 40 0 CCABRN O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1ccccc1 ZINC000003841769 347986714 /nfs/dbraw/zinc/98/67/14/347986714.db2.gz MUVIBNAKBSDOTN-IRCOFANPSA-N 0 0 280.349 0.500 40 0 biogenic,in-vitro CCABRN CNS(=O)(=O)c1ccc(OCC(=O)OC)c(C)c1 ZINC000006471791 348004715 /nfs/dbraw/zinc/00/47/15/348004715.db2.gz BVTJOMAHHVMLKN-UHFFFAOYSA-N 0 0 273.310 0.455 40 0 CCABRN CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(C)c1 ZINC000006326219 348004802 /nfs/dbraw/zinc/00/48/02/348004802.db2.gz VPBXXIITQTUQHU-UHFFFAOYSA-N 0 0 287.337 0.845 40 0 CCABRN O=C(Nc1ccccn1)C(=S)N1CCOCC1 ZINC000013208260 348025607 /nfs/dbraw/zinc/02/56/07/348025607.db2.gz XSOTVJLGTWLZKT-UHFFFAOYSA-N 0 0 251.311 0.680 40 0 CCABRN C[C@H]1CCc2[nH]nc(C(=O)NCC[S@](C)=O)c2C1 ZINC000019497098 348063842 /nfs/dbraw/zinc/06/38/42/348063842.db2.gz LZBMTGBBGKJVCW-DCXZOGHSSA-N 0 0 269.370 0.643 40 0 CCABRN CCn1cncc1C(=O)N1CCC[C@@]1(C)C(=O)N(C)C ZINC000019746482 348067994 /nfs/dbraw/zinc/06/79/94/348067994.db2.gz ZZSJSARCTGLZID-AWEZNQCLSA-N 0 0 278.356 0.986 40 0 CCABRN CCCc1nnsc1C(=O)N1CCO[C@](C)(C(N)=O)C1 ZINC000019746921 348069319 /nfs/dbraw/zinc/06/93/19/348069319.db2.gz ZCQFPXMBLMHJTA-LBPRGKRZSA-N 0 0 298.368 0.207 40 0 CCABRN COCCCNC(=O)Cc1c(C)nc(C)[nH]c1=O ZINC000019937378 348073834 /nfs/dbraw/zinc/07/38/34/348073834.db2.gz QOYDFFSTPVATMU-UHFFFAOYSA-N 0 0 253.302 0.082 40 0 CCABRN COCC(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1 ZINC000014405736 348035842 /nfs/dbraw/zinc/03/58/42/348035842.db2.gz JDMUWEQHTYYWEA-UHFFFAOYSA-N 0 0 275.268 0.247 40 0 CCABRN CCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000014862180 348036642 /nfs/dbraw/zinc/03/66/42/348036642.db2.gz IYMRSWSXTHPWEN-UHFFFAOYSA-N 0 0 256.327 0.687 40 0 CCABRN COc1ccc(C(=O)[C@H]([NH3+])CC(=O)[O-])c(OC)c1 ZINC000016697788 348050081 /nfs/dbraw/zinc/05/00/81/348050081.db2.gz NYDOZLVLASCQRQ-SECBINFHSA-N 0 0 253.254 0.689 40 0 CCABRN C/C=C/C(=O)N1CCN(CCNC(=O)/C=C\C)CC1 ZINC000017300809 348053755 /nfs/dbraw/zinc/05/37/55/348053755.db2.gz UEPDQEHSYFDDDK-CIIODKQPSA-N 0 0 265.357 0.399 40 0 CCABRN O=S1(=O)C[C@@H]2NC(C(Cl)(Cl)Cl)N[C@H]2C1 ZINC000019330997 348059711 /nfs/dbraw/zinc/05/97/11/348059711.db2.gz FFZJHLUDZSHHEC-IMJSIDKUSA-N 0 0 279.576 0.041 40 0 CCABRN O=C(Cn1cnnn1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000019375803 348060908 /nfs/dbraw/zinc/06/09/08/348060908.db2.gz QUFWTVUZRKZRDD-GFCCVEGCSA-N 0 0 297.322 0.913 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(F)cc1 ZINC000027975673 348104093 /nfs/dbraw/zinc/10/40/93/348104093.db2.gz HOBZEXUZSWNPCX-UHFFFAOYSA-N 0 0 289.332 0.502 40 0 CCABRN CCOC(=O)C[C@@H]1CN(C(=O)OCC)CCC1=O ZINC000026898679 348095583 /nfs/dbraw/zinc/09/55/83/348095583.db2.gz QKTKTOATHQWWBK-SECBINFHSA-N 0 0 257.286 0.987 40 0 CCABRN Cc1cc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)no1 ZINC000032648471 348136648 /nfs/dbraw/zinc/13/66/48/348136648.db2.gz ZEUKTGZSOHQYIM-MRVPVSSYSA-N 0 0 273.314 0.346 40 0 CCABRN Cc1cc(NC(=O)Cn2nnc(-c3cccc(N)c3)n2)no1 ZINC000057467341 348610604 /nfs/dbraw/zinc/61/06/04/348610604.db2.gz VPDHPIPPLCMQNN-UHFFFAOYSA-N 0 0 299.294 0.857 40 0 CCABRN CC[C@@H](C)NC(=O)CNS(=O)(=O)c1ccccc1 ZINC000070236764 348880229 /nfs/dbraw/zinc/88/02/29/348880229.db2.gz XLQCOMAZZSHUJJ-SNVBAGLBSA-N 0 0 270.354 0.880 40 0 CCABRN Cc1cc(N2CCO[C@@H](c3ccc(C(N)=O)cn3)C2)ncn1 ZINC000072388002 348922006 /nfs/dbraw/zinc/92/20/06/348922006.db2.gz MKTNHLHVFFIVGV-CYBMUJFWSA-N 0 0 299.334 0.857 40 0 CCABRN Cn1cc(C(=O)Nc2ccc3n[nH]c(C(N)=O)c3c2)cn1 ZINC000089996440 349418769 /nfs/dbraw/zinc/41/87/69/349418769.db2.gz QMYCSCQBXQXYRL-UHFFFAOYSA-N 0 0 284.279 0.648 40 0 CCABRN Cc1ccc2nnc(CCC(=O)N3CCOCC3)n2n1 ZINC000618254744 365959768 /nfs/dbraw/zinc/95/97/68/365959768.db2.gz HRYMSUKKPDBNCP-UHFFFAOYSA-N 0 0 275.312 0.224 40 0 CCABRN COCc1noc([C@@H](C)N[C@H]2CCCC[C@@H]2C(N)=O)n1 ZINC000131089758 350261478 /nfs/dbraw/zinc/26/14/78/350261478.db2.gz QTKBYEMQKUSUCP-UTLUCORTSA-N 0 0 282.344 0.911 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1 ZINC000107198115 186162089 /nfs/dbraw/zinc/16/20/89/186162089.db2.gz RDCWHHKVJIQCIC-GARJFASQSA-N 0 0 281.381 0.963 40 0 CCABRN O=C([C@@H]1CCOC1)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1 ZINC000108532246 186221678 /nfs/dbraw/zinc/22/16/78/186221678.db2.gz ILFZYWQTCKVCOO-ILXRZTDVSA-N 0 0 294.395 0.735 40 0 CCABRN COC(=O)C1=CC[C@@H]2C[C@H](C(=O)OC)N(C(C)=O)[C@@H]2O1 ZINC000226340508 290927231 /nfs/dbraw/zinc/92/72/31/290927231.db2.gz RXOAEHJYRWQEFZ-FXPVBKGRSA-N 0 0 283.280 0.200 40 0 CCABRN Cc1[nH]c2ccccc2c(=O)c1CCC(=O)NCCO ZINC000217433351 351947737 /nfs/dbraw/zinc/94/77/37/351947737.db2.gz ODOOJMADYIAOOT-UHFFFAOYSA-N 0 0 274.320 0.878 40 0 CCABRN CCCCS[C@H]1CS(=O)(=O)C[C@@H]1NC=O ZINC000217407201 351947816 /nfs/dbraw/zinc/94/78/16/351947816.db2.gz FQHYXCGGGGTMLQ-IUCAKERBSA-N 0 0 251.373 0.431 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)Nc2ccccc2)[C@H](O)[C@@H]1O ZINC000225505624 352006967 /nfs/dbraw/zinc/00/69/67/352006967.db2.gz DAQGIOMODBOSPU-JHEVNIALSA-N 0 0 280.324 0.565 40 0 biogenic,in-vitro CCABRN O=Cc1c(N2CCCC2)ncnc1N1CCOCC1 ZINC000217687064 351949991 /nfs/dbraw/zinc/94/99/91/351949991.db2.gz LECNVLKIFIKOHL-UHFFFAOYSA-N 0 0 262.313 0.726 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218525196 351959285 /nfs/dbraw/zinc/95/92/85/351959285.db2.gz XJTYOEJIKVMSHZ-YWVKMMECSA-N 0 0 289.740 0.633 40 0 CCABRN CCN(CC)C(=O)c1cc(N2CCOCC2)on1 ZINC000224077905 351995742 /nfs/dbraw/zinc/99/57/42/351995742.db2.gz JETXAOJDZHJQLA-UHFFFAOYSA-N 0 0 253.302 0.993 40 0 CCABRN COC[C@H]1CCS(=O)(=O)C12CN(Cc1ccncc1)C2 ZINC000247908110 352426756 /nfs/dbraw/zinc/42/67/56/352426756.db2.gz XRUWONUPCFUCPJ-CYBMUJFWSA-N 0 0 296.392 0.717 40 0 CCABRN Cn1ccnc1C(=O)N1CCC2(CCCNC2=O)CC1 ZINC000248144295 352432603 /nfs/dbraw/zinc/43/26/03/352432603.db2.gz RFSBCDRHLRRYDE-UHFFFAOYSA-N 0 0 276.340 0.553 40 0 CCABRN CN(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000250247466 352503682 /nfs/dbraw/zinc/50/36/82/352503682.db2.gz UKVDFIWLZCWQAA-VXGBXAGGSA-N 0 0 289.784 0.930 40 0 CCABRN NC(=O)c1n[nH]cc1NC(=O)c1ccc(F)s1 ZINC000252484033 352516677 /nfs/dbraw/zinc/51/66/77/352516677.db2.gz FMMLFEZSRZSPQX-UHFFFAOYSA-N 0 0 254.246 0.962 40 0 CCABRN O=C(Nc1cn[nH]c1)[C@@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257208309 352552205 /nfs/dbraw/zinc/55/22/05/352552205.db2.gz BLOVVDURCKYTRT-ZDUSSCGKSA-N 0 0 289.314 0.966 40 0 CCABRN CNCc1nc(C)c2c(n1)N(CCCOC)C(=O)CC2 ZINC000257319267 352553137 /nfs/dbraw/zinc/55/31/37/352553137.db2.gz VRPINHIHHYWPSY-UHFFFAOYSA-N 0 0 278.356 0.820 40 0 CCABRN COCCN1CN(C(=O)c2cc(Cl)cn2C)CC1=O ZINC000282560871 353434998 /nfs/dbraw/zinc/43/49/98/353434998.db2.gz YMANNFKOOAAFEM-UHFFFAOYSA-N 0 0 285.731 0.567 40 0 CCABRN COCC(=O)N1CC2(C1)OCC[C@H]2COc1cccnc1 ZINC000306126449 354173074 /nfs/dbraw/zinc/17/30/74/354173074.db2.gz DWFBWQJMEKPQPL-LBPRGKRZSA-N 0 0 292.335 0.724 40 0 CCABRN C[C@H](NC(=O)N1CC[C@@H](c2nccn2C)C1)C(=O)N(C)C ZINC000332342923 354650205 /nfs/dbraw/zinc/65/02/05/354650205.db2.gz FOLQRZWYCBHEJN-WDEREUQCSA-N 0 0 293.371 0.396 40 0 CCABRN CNC(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000067801063 283315661 /nfs/dbraw/zinc/31/56/61/283315661.db2.gz MQVAWICNAYCARF-UHFFFAOYSA-N 0 0 271.361 0.722 40 0 CCABRN CC(C)CC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2 ZINC000575406906 359043925 /nfs/dbraw/zinc/04/39/25/359043925.db2.gz XRELORCKPRONAE-GFCCVEGCSA-N 0 0 297.399 0.032 40 0 CCABRN C[C@H](O)[NH2+]C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000584577589 359173980 /nfs/dbraw/zinc/17/39/80/359173980.db2.gz KBTNAYJPFKVYCC-ONGXEEELSA-N 0 0 282.296 0.294 40 0 CCABRN Cc1ccc(OC[C@@]2(O)CN(C3COC3)CC[C@@H]2O)cc1 ZINC000585282654 359259333 /nfs/dbraw/zinc/25/93/33/359259333.db2.gz MDARIYFPTYISSA-HOTGVXAUSA-N 0 0 293.363 0.570 40 0 CCABRN COC[C@H]1Cc2c(ncn2C)CN1C(=O)c1cc(C)no1 ZINC000585094782 359246245 /nfs/dbraw/zinc/24/62/45/359246245.db2.gz MOVHCRUXHCKFHJ-SNVBAGLBSA-N 0 0 290.323 0.930 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccon1 ZINC000585278082 359259524 /nfs/dbraw/zinc/25/95/24/359259524.db2.gz ZJPKRAAPPGUYMP-ZDUSSCGKSA-N 0 0 281.312 0.432 40 0 CCABRN COc1ccc(F)cc1C(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585285942 359261019 /nfs/dbraw/zinc/26/10/19/359261019.db2.gz GEELZJDSTMGIRK-WZRBSPASSA-N 0 0 299.298 0.027 40 0 CCABRN O=C(C=Cc1c[nH]cn1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000585292031 359263698 /nfs/dbraw/zinc/26/36/98/359263698.db2.gz VTDMILNBTSYJKR-HAXFYCRJSA-N 0 0 277.324 0.565 40 0 CCABRN C[C@H]1NCCn2c(COCC(=O)N(C)C)cnc21 ZINC000096109726 291195099 /nfs/dbraw/zinc/19/50/99/291195099.db2.gz RMDGYTSHCQNFRP-SECBINFHSA-N 0 0 252.318 0.152 40 0 CCABRN O=C(NCCc1ccccn1)C(=O)NC[C@@H]1CCCO1 ZINC000298088548 200330634 /nfs/dbraw/zinc/33/06/34/200330634.db2.gz GPFQNPOMOLLDIZ-LBPRGKRZSA-N 0 0 277.324 0.036 40 0 CCABRN Cc1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 ZINC000204970767 189684470 /nfs/dbraw/zinc/68/44/70/189684470.db2.gz YIVIWJFZCWSABM-UHFFFAOYSA-N 0 0 298.349 0.746 40 0 CCABRN COCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 ZINC000225734171 189763358 /nfs/dbraw/zinc/76/33/58/189763358.db2.gz DKHOGUVHFFYMRT-UHFFFAOYSA-N 0 0 272.326 0.667 40 0 CCABRN Cc1nc(C2CC2)ncc1C(=O)N1CCC(C(N)=O)CC1 ZINC000225791897 189764850 /nfs/dbraw/zinc/76/48/50/189764850.db2.gz VLVFOSVGQKNQPZ-UHFFFAOYSA-N 0 0 288.351 1.000 40 0 CCABRN CCCc1noc(CS(=O)(=O)[C@@H](C)[C@@H](C)O)n1 ZINC000330921012 203391094 /nfs/dbraw/zinc/39/10/94/203391094.db2.gz PXSCSWDFYBTPLP-SFYZADRCSA-N 0 0 262.331 0.706 40 0 CCABRN COC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000100420033 284237283 /nfs/dbraw/zinc/23/72/83/284237283.db2.gz BQULDHJKWBKOJR-JIXVBMEVSA-N 0 0 292.291 0.087 40 0 CCABRN CN(C)C(=O)CN1CCOC[C@@H](Cc2cccnc2)C1 ZINC000257200419 190011039 /nfs/dbraw/zinc/01/10/39/190011039.db2.gz ADGFXQIXOAMVQT-AWEZNQCLSA-N 0 0 277.368 0.661 40 0 CCABRN COc1cccc(CN2CCN(C(C)=O)[C@H](C(N)=O)C2)c1 ZINC000257206282 190011318 /nfs/dbraw/zinc/01/13/18/190011318.db2.gz BCRYKWQALQQZLD-AWEZNQCLSA-N 0 0 291.351 0.213 40 0 CCABRN Cc1nccc(CN2CCO[C@@H](c3nccnc3N)C2)n1 ZINC000257206608 190011656 /nfs/dbraw/zinc/01/16/56/190011656.db2.gz BEEAGXUBXYTRIT-GFCCVEGCSA-N 0 0 286.339 0.731 40 0 CCABRN CCCS(=O)(=O)NC[C@@]1(O)CCN(c2ccccn2)C1 ZINC000257210763 190012695 /nfs/dbraw/zinc/01/26/95/190012695.db2.gz BWBDQEIQUFCVQT-ZDUSSCGKSA-N 0 0 299.396 0.352 40 0 CCABRN O=C(COc1ccc(F)cc1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257214017 190012903 /nfs/dbraw/zinc/01/29/03/190012903.db2.gz CKDVCEIBFIBXOI-UMVBOHGHSA-N 0 0 297.326 0.985 40 0 CCABRN CS(=O)(=O)NCC[C@H]1CCCN1C(=O)c1cccnc1 ZINC000257212296 190013413 /nfs/dbraw/zinc/01/34/13/190013413.db2.gz CCSHAQDOGPQSIT-GFCCVEGCSA-N 0 0 297.380 0.626 40 0 CCABRN CC(=O)NCc1ccc([C@H]2CCCN2S(C)(=O)=O)nc1 ZINC000257227820 190016372 /nfs/dbraw/zinc/01/63/72/190016372.db2.gz FRBSPEXGISDDHH-CYBMUJFWSA-N 0 0 297.380 0.814 40 0 CCABRN CCc1nnsc1C(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257231423 190016455 /nfs/dbraw/zinc/01/64/55/190016455.db2.gz GGPURDWVXZKESJ-GWCFXTLKSA-N 0 0 297.380 0.857 40 0 CCABRN CN(C)c1nccnc1[C@H]1CN(Cc2cc[nH]n2)CCO1 ZINC000257232959 190016804 /nfs/dbraw/zinc/01/68/04/190016804.db2.gz GNCYQGKKYVDPRS-GFCCVEGCSA-N 0 0 288.355 0.839 40 0 CCABRN CC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)CC1 ZINC000257253810 190020732 /nfs/dbraw/zinc/02/07/32/190020732.db2.gz KAJMMRWESCBPDB-LLVKDONJSA-N 0 0 276.340 0.767 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(C(=O)CC2CC2)C1 ZINC000257254006 190020858 /nfs/dbraw/zinc/02/08/58/190020858.db2.gz KBEVXTTVLDZWIM-SNVBAGLBSA-N 0 0 297.380 0.929 40 0 CCABRN Cc1nn(C)cc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257243156 190018288 /nfs/dbraw/zinc/01/82/88/190018288.db2.gz IFQZXJSSZRPYBR-AAEUAGOBSA-N 0 0 265.313 0.094 40 0 CCABRN CC(C)N1CCN(C(=O)c2ccc(F)cc2)[C@H](C(N)=O)C1 ZINC000257245412 190019461 /nfs/dbraw/zinc/01/94/61/190019461.db2.gz IPIXOHMFKYGJNL-ZDUSSCGKSA-N 0 0 293.342 0.846 40 0 CCABRN CC(=O)N1CCN(C)C[C@@H]1C(=O)Nc1ccc(F)cc1 ZINC000257264299 190023242 /nfs/dbraw/zinc/02/32/42/190023242.db2.gz LTUBDOJTGNIQGE-CYBMUJFWSA-N 0 0 279.315 0.927 40 0 CCABRN O=C(Nc1nncs1)[C@@H]1CCN(c2cccnn2)C1 ZINC000257252515 190021218 /nfs/dbraw/zinc/02/12/18/190021218.db2.gz JVAWKXRSEGWWCQ-MRVPVSSYSA-N 0 0 276.325 0.793 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)c2ccnn2C)[C@H]1O ZINC000257263716 190022732 /nfs/dbraw/zinc/02/27/32/190022732.db2.gz LRDHMDGQXZDQDL-YUSALJHKSA-N 0 0 267.329 0.468 40 0 CCABRN Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cc1 ZINC000257288736 190026692 /nfs/dbraw/zinc/02/66/92/190026692.db2.gz PVKUUSVMWWXPHY-IJLUTSLNSA-N 0 0 271.338 0.158 40 0 CCABRN CCOCC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1 ZINC000257285543 190027352 /nfs/dbraw/zinc/02/73/52/190027352.db2.gz PHQZSXUBEJFRAY-RYUDHWBXSA-N 0 0 267.329 0.444 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2ccnn2C(C)C)CCO1 ZINC000257272687 190024759 /nfs/dbraw/zinc/02/47/59/190024759.db2.gz NDKVIMMWCVDRHM-CQSZACIVSA-N 0 0 294.355 0.441 40 0 CCABRN O=C(c1cnn2cccnc12)N1C[C@@H]2C[C@@H](O)C[C@@H]2C1 ZINC000257273101 190025096 /nfs/dbraw/zinc/02/50/96/190025096.db2.gz NFGSOUCEMKIVQX-URLYPYJESA-N 0 0 272.308 0.572 40 0 CCABRN CC(=O)N1CCN(C)[C@@H](C(=O)Nc2ccc(F)cc2)C1 ZINC000257312987 190031595 /nfs/dbraw/zinc/03/15/95/190031595.db2.gz UQOGAJZJZGBFDO-CYBMUJFWSA-N 0 0 279.315 0.927 40 0 CCABRN O=C(c1cccs1)N1CC[C@](O)(CN2CCOCC2)C1 ZINC000257294755 190028345 /nfs/dbraw/zinc/02/83/45/190028345.db2.gz QVPJMWBYOBDPFD-AWEZNQCLSA-N 0 0 296.392 0.657 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(C)[nH]c2=O)CCO1 ZINC000257321550 190033405 /nfs/dbraw/zinc/03/34/05/190033405.db2.gz WCDCPVVEOFFQAB-CQSZACIVSA-N 0 0 293.323 0.073 40 0 CCABRN O=C(c1ccncn1)N1CCC[C@@H](c2ccnc(=O)[nH]2)C1 ZINC000257332169 190035296 /nfs/dbraw/zinc/03/52/96/190035296.db2.gz XWBFZCZSTSRDNX-SNVBAGLBSA-N 0 0 285.307 0.992 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)c2cnn(C)c2)[C@H]1O ZINC000257333308 190035518 /nfs/dbraw/zinc/03/55/18/190035518.db2.gz YBAQHGQCWQSPMR-IJLUTSLNSA-N 0 0 267.329 0.468 40 0 CCABRN COCC(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1 ZINC000257334537 190036089 /nfs/dbraw/zinc/03/60/89/190036089.db2.gz YGJBLOAGPCVGOH-AWEZNQCLSA-N 0 0 279.340 0.128 40 0 CCABRN CN1CCN(C(=O)CCc2ccc(F)cc2)C[C@@H]1C(N)=O ZINC000257336886 190036402 /nfs/dbraw/zinc/03/64/02/190036402.db2.gz YQLINEPRNTVLJK-CYBMUJFWSA-N 0 0 293.342 0.386 40 0 CCABRN O=C(c1ncc[nH]1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257339092 190036980 /nfs/dbraw/zinc/03/69/80/190036980.db2.gz ZAEIBWVBGRFGGC-CABZTGNLSA-N 0 0 251.286 0.166 40 0 CCABRN COC(=O)c1nc2c([nH]c1=O)CC(C)(C)CC2=O ZINC000022126518 284619267 /nfs/dbraw/zinc/61/92/67/284619267.db2.gz ORBHZGAMAQCUIH-UHFFFAOYSA-N 0 0 250.254 0.712 40 0 CCABRN C[C@H]1CCCC[C@@H]1NC(=O)CSc1nncn1N ZINC000000415217 169634401 /nfs/dbraw/zinc/63/44/01/169634401.db2.gz FJFMZKGUJAZDCT-IUCAKERBSA-N 0 0 269.374 0.779 40 0 CCABRN O=C(C1=CCCC1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096206007 256822718 /nfs/dbraw/zinc/82/27/18/256822718.db2.gz SZAMNAAXBGFRMO-NEPJUHHUSA-N 0 0 264.325 0.460 40 0 CCABRN CCN1C[C@@H]2[C@H](C1)OCCN2C(=O)c1ccco1 ZINC000096248749 256832255 /nfs/dbraw/zinc/83/22/55/256832255.db2.gz WBFSJYDENAYRDO-PWSUYJOCSA-N 0 0 250.298 0.825 40 0 CCABRN CN(C)c1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 ZINC000096255420 256835840 /nfs/dbraw/zinc/83/58/40/256835840.db2.gz STBJHZWWAHVGJA-CYBMUJFWSA-N 0 0 290.367 0.649 40 0 CCABRN COC(=O)[C@]12C=CC(=O)O[C@H]1CC1(CC2)OCCO1 ZINC000001582291 388754327 /nfs/dbraw/zinc/75/43/27/388754327.db2.gz GDLANPQWVNCJED-CABZTGNLSA-N 0 0 268.265 0.554 40 0 CCABRN Cc1ccc(-n2c3ncnc(C(N)=O)c3[nH]c2=O)cc1C ZINC000004518772 388758878 /nfs/dbraw/zinc/75/88/78/388758878.db2.gz ZSXPGKUIGNMCQI-UHFFFAOYSA-N 0 0 283.291 0.825 40 0 CCABRN O=C(Cn1nc(-c2ccoc2)oc1=O)N1CCCC1 ZINC000012154222 388779014 /nfs/dbraw/zinc/77/90/14/388779014.db2.gz CSEIZYUWBRRKDK-UHFFFAOYSA-N 0 0 263.253 0.719 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3nccs3)[C@H]2C1 ZINC000012175462 388779643 /nfs/dbraw/zinc/77/96/43/388779643.db2.gz OAEKVIRRDOZMIG-WDSKDSINSA-N 0 0 275.380 0.003 40 0 CCABRN O=C([C@H]1C[C@@H]2CC[C@H]1C2)N1CCC2(CC1)NC(=O)NC2=O ZINC000057547579 388934450 /nfs/dbraw/zinc/93/44/50/388934450.db2.gz WIYDNGTUWALDAY-VWYCJHECSA-N 0 0 291.351 0.623 40 0 CCABRN CNC(=O)C(=O)NCCOc1ccc(C)c(C)c1 ZINC000059417391 388935049 /nfs/dbraw/zinc/93/50/49/388935049.db2.gz HUTRSYVPVFPSDR-UHFFFAOYSA-N 0 0 250.298 0.544 40 0 CCABRN O=Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 ZINC000072206388 388959521 /nfs/dbraw/zinc/95/95/21/388959521.db2.gz VKCDFTDPRRBOFB-UHFFFAOYSA-N 0 0 269.322 0.645 40 0 CCABRN COCc1ccc(N)cc1C(=O)N1CCOCC1 ZINC000072209219 388959910 /nfs/dbraw/zinc/95/99/10/388959910.db2.gz OEELZMDWFZWPGD-UHFFFAOYSA-N 0 0 250.298 0.888 40 0 CCABRN NNc1c(Cl)cncc1S(=O)(=O)N1CCOCC1 ZINC000072210777 388960629 /nfs/dbraw/zinc/96/06/29/388960629.db2.gz SELGTSJOGVACBD-UHFFFAOYSA-N 0 0 292.748 0.042 40 0 CCABRN CC(C)(C)c1cc(=O)[nH]c(N2CCNC(=O)C2)n1 ZINC000072220995 388960688 /nfs/dbraw/zinc/96/06/88/388960688.db2.gz FLHBMFFXFYRXSQ-UHFFFAOYSA-N 0 0 250.302 0.004 40 0 CCABRN CCOC(=O)c1cnc(CN2CCC(O)CC2)nc1C ZINC000072221002 388960822 /nfs/dbraw/zinc/96/08/22/388960822.db2.gz MDCIQHXASFUSHY-UHFFFAOYSA-N 0 0 279.340 0.918 40 0 CCABRN CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C(N)=O ZINC000072350933 388961732 /nfs/dbraw/zinc/96/17/32/388961732.db2.gz WNHBNUNGPISMKO-ZDUSSCGKSA-N 0 0 279.315 0.344 40 0 CCABRN COc1cccc(C[NH2+]C[C@H](C)O)c1OCC(=O)[O-] ZINC000062716955 388938765 /nfs/dbraw/zinc/93/87/65/388938765.db2.gz BAZRPXHJQVFPDI-VIFPVBQESA-N 0 0 269.297 0.629 40 0 CCABRN CC(=O)N(C[C@H]1CCC[N@H+](CC(=O)[O-])C1)C1CC1 ZINC000079418404 388996824 /nfs/dbraw/zinc/99/68/24/388996824.db2.gz JMWMRETXJCCKGI-NSHDSACASA-N 0 0 254.330 0.794 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1 ZINC000096184897 389047871 /nfs/dbraw/zinc/04/78/71/389047871.db2.gz BALNQHUIWDCWAB-DTWKUNHWSA-N 0 0 288.398 0.541 40 0 CCABRN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1 ZINC000096184482 389048217 /nfs/dbraw/zinc/04/82/17/389048217.db2.gz HDEITFRZELNCKZ-ZJUUUORDSA-N 0 0 287.410 0.751 40 0 CCABRN COC[C@H]1Cn2nccc2CN(Cc2cnn(C)c2)C1 ZINC000096188884 389049270 /nfs/dbraw/zinc/04/92/70/389049270.db2.gz SFDKAAJCQNDUFO-CYBMUJFWSA-N 0 0 275.356 0.895 40 0 CCABRN Cn1cc(C[C@H]2[C@@H](O)CCN2c2ccccn2)cn1 ZINC000096200570 389051288 /nfs/dbraw/zinc/05/12/88/389051288.db2.gz RBQVJVBVUUEAEJ-STQMWFEESA-N 0 0 258.325 0.997 40 0 CCABRN COCc1cnc2n1CCN(C(=O)c1ccnn1C)[C@H]2C ZINC000096208837 389052750 /nfs/dbraw/zinc/05/27/50/389052750.db2.gz PGNLINPNYUSCGN-JTQLQIEISA-N 0 0 289.339 0.980 40 0 CCABRN COC[C@H]1C(=O)NCC12CCN(C(=O)c1ccco1)CC2 ZINC000096207602 389052765 /nfs/dbraw/zinc/05/27/65/389052765.db2.gz VMAWTNOZLOKTJF-NSHDSACASA-N 0 0 292.335 0.894 40 0 CCABRN CO[C@H]1COC2(C1)CCN(S(=O)(=O)N(C)C)CC2 ZINC000096217172 389053108 /nfs/dbraw/zinc/05/31/08/389053108.db2.gz NCDASGROICXTCH-SNVBAGLBSA-N 0 0 278.374 0.063 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@@H]2CN(Cc3ccncc3)C[C@H]1O2 ZINC000096252801 389057063 /nfs/dbraw/zinc/05/70/63/389057063.db2.gz WPGKXUQRGMOSER-HZSPNIEDSA-N 0 0 275.352 0.759 40 0 CCABRN COCCN1C[C@H]2C[C@H](C(=O)Nc3cccnc3)[C@@H](C1)O2 ZINC000096253369 389057421 /nfs/dbraw/zinc/05/74/21/389057421.db2.gz DZAHLOQKXWUVDR-HZSPNIEDSA-N 0 0 291.351 0.756 40 0 CCABRN CC(C)C(=O)N1CCCn2c(CN(C)C)nnc2C1 ZINC000096259708 389057617 /nfs/dbraw/zinc/05/76/17/389057617.db2.gz JZYYGQCBTGNGDD-UHFFFAOYSA-N 0 0 265.361 0.728 40 0 CCABRN O=C(CO)N1CCC([C@H]2C(=O)Nc3ccccc32)CC1 ZINC000096260828 389057693 /nfs/dbraw/zinc/05/76/93/389057693.db2.gz PIVRYCBSXLCRGK-CQSZACIVSA-N 0 0 274.320 0.953 40 0 CCABRN CC1=N[C@@]2(CC[C@@H]3CN(c4ncccn4)C[C@@H]32)C(=O)N1C ZINC000096261401 389058011 /nfs/dbraw/zinc/05/80/11/389058011.db2.gz ARPSUQCZSVNDBB-TYNCELHUSA-N 0 0 285.351 0.952 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccccc1C ZINC000096522012 389064206 /nfs/dbraw/zinc/06/42/06/389064206.db2.gz DZTVACCYARMRTN-NEPJUHHUSA-N 0 0 258.339 0.824 40 0 CCABRN CCOc1cc([C@H](N)c2nc(CO)n[nH]2)ccc1OC ZINC000095534484 389042758 /nfs/dbraw/zinc/04/27/58/389042758.db2.gz NJMLTFGATITFFT-LBPRGKRZSA-N 0 0 278.312 0.752 40 0 CCABRN CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1CCOCC1 ZINC000096057785 389045377 /nfs/dbraw/zinc/04/53/77/389045377.db2.gz SSUUFKGUOSSKNF-YNEHKIRRSA-N 0 0 269.341 0.818 40 0 CCABRN CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)C)s1 ZINC000223307866 389143629 /nfs/dbraw/zinc/14/36/29/389143629.db2.gz IPLZFIKOFQQXJV-UHFFFAOYSA-N 0 0 278.359 0.383 40 0 CCABRN O=C(NCCC1C=NC(=O)N[C@@H]1O)NC1CCCCC1 ZINC000225222713 389145255 /nfs/dbraw/zinc/14/52/55/389145255.db2.gz YUMIXUCBLUGPOR-LLVKDONJSA-N 0 0 282.344 0.728 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(C[NH3+])CO ZINC000242620219 389202864 /nfs/dbraw/zinc/20/28/64/389202864.db2.gz PYTQDOJNELBUHW-MJBXVCDLSA-N 0 0 283.393 0.833 40 0 CCABRN CC(C)NC(=O)[C@@H]1CN(C2CCOCC2)Cc2ccnn21 ZINC000248027076 389243854 /nfs/dbraw/zinc/24/38/54/389243854.db2.gz WHHICVBAJVFCIV-AWEZNQCLSA-N 0 0 292.383 0.943 40 0 CCABRN COCCNS(=O)(=O)c1ccc(NC(C)=O)c(C)c1 ZINC000408618487 389374613 /nfs/dbraw/zinc/37/46/13/389374613.db2.gz GNQXMJIKOBRWEX-UHFFFAOYSA-N 0 0 286.353 0.878 40 0 CCABRN CCn1cncc1C(=O)N1CCC2(CCNC2=O)CC1 ZINC000644149461 390148403 /nfs/dbraw/zinc/14/84/03/390148403.db2.gz RLPHGEYBFGVMEK-UHFFFAOYSA-N 0 0 276.340 0.645 40 0 CCABRN CCOC(=O)Nc1c(Cl)n(C)c(=O)n(C)c1=O ZINC000001638368 169730885 /nfs/dbraw/zinc/73/08/85/169730885.db2.gz KUSHDFAWIJVLHT-UHFFFAOYSA-N 0 0 261.665 0.306 40 0 CCABRN CC1(c2cc[nH]n2)CCN(S(=O)(=O)c2cn[nH]c2)CC1 ZINC000257216777 397439546 /nfs/dbraw/zinc/43/95/46/397439546.db2.gz CVZXKRPLYSUDLS-UHFFFAOYSA-N 0 0 295.368 0.875 40 0 CCABRN COCC(=O)N1CCC2(CCCN2S(C)(=O)=O)CC1 ZINC000096049360 292175664 /nfs/dbraw/zinc/17/56/64/292175664.db2.gz FQLYDNNRJGAJJI-UHFFFAOYSA-N 0 0 290.385 0.049 40 0 CCABRN COc1nc(OC)nc(N2CC[C@H](c3n[nH]cc3C)C2)n1 ZINC000257321405 286555949 /nfs/dbraw/zinc/55/59/49/286555949.db2.gz WBNFPDMLNGWKJS-VIFPVBQESA-N 0 0 290.327 0.914 40 0 CCABRN C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(N)=O)C1=O ZINC000003600348 169900456 /nfs/dbraw/zinc/90/04/56/169900456.db2.gz NJMUQKHEQUFINT-LBPRGKRZSA-N 0 0 281.699 0.592 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)CC=CN1C(C)=O ZINC000003846725 169916058 /nfs/dbraw/zinc/91/60/58/169916058.db2.gz AQQZXBUUYGGDBM-UHFFFAOYSA-N 0 0 255.270 0.617 40 0 CCABRN CC(=O)OC[C@@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004758421 170012435 /nfs/dbraw/zinc/01/24/35/170012435.db2.gz LLPWGHLVUPBSLP-WOPDTQHZSA-N 0 0 272.253 0.325 40 0 CCABRN OC1CCN(Cc2nnnn2CCc2ccccc2)CC1 ZINC000004860104 170032339 /nfs/dbraw/zinc/03/23/39/170032339.db2.gz YBWSKKPESOPBHQ-UHFFFAOYSA-N 0 0 287.367 0.873 40 0 CCABRN O=C(OC[C@@H]1CO1)[C@H]1CC=CC[C@@H]1C(=O)OC[C@@H]1CO1 ZINC000005188093 170075035 /nfs/dbraw/zinc/07/50/35/170075035.db2.gz KTPIWUHKYIJBCR-BJDJZHNGSA-N 0 0 282.292 0.453 40 0 CCABRN COc1cccc(/C=c2\sc3n(c2=O)CCN=3)c1OC ZINC000005372418 170090431 /nfs/dbraw/zinc/09/04/31/170090431.db2.gz GFKWWRSHQGOVHQ-FLIBITNWSA-N 0 0 290.344 0.389 40 0 CCABRN O=S1(=O)C[C@@]2(N3CCOCC3)[C@H]1[C@H]1CC[C@@H]2C1 ZINC000005371719 170090496 /nfs/dbraw/zinc/09/04/96/170090496.db2.gz RUGMJOGAFIJJNR-QCNOEVLYSA-N 0 0 257.355 0.284 40 0 CCABRN CCn1c(=O)c2nc(Cl)[nH]c2n(C2CC2)c1=O ZINC000005386793 170093515 /nfs/dbraw/zinc/09/35/15/170093515.db2.gz UGFVCSYRQPRZJX-UHFFFAOYSA-N 0 0 254.677 0.895 40 0 CCABRN C[C@H]1CC(=O)N=C(SCC(=O)N2CCCCC2)N1 ZINC000006824411 170246903 /nfs/dbraw/zinc/24/69/03/170246903.db2.gz ORAFRJQYLYIANC-VIFPVBQESA-N 0 0 269.370 0.997 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1 ZINC000008078547 170317889 /nfs/dbraw/zinc/31/78/89/170317889.db2.gz QFJDSTJUIMWSRS-SECBINFHSA-N 0 0 254.261 0.651 40 0 CCABRN CCN(CC)C(=O)C1CCN(S(=O)(=O)CC)CC1 ZINC000008477136 170337411 /nfs/dbraw/zinc/33/74/11/170337411.db2.gz ONJHVGFZILSAQN-UHFFFAOYSA-N 0 0 276.402 0.917 40 0 CCABRN OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000009470590 170377588 /nfs/dbraw/zinc/37/75/88/170377588.db2.gz BZYVJTMKMDGJRN-NSHDSACASA-N 0 0 255.224 0.436 40 0 in-vitro CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1F ZINC000009915505 170391167 /nfs/dbraw/zinc/39/11/67/170391167.db2.gz ZHGNVTMLGLJHSQ-MRVPVSSYSA-N 0 0 272.251 0.790 40 0 CCABRN CC1(C)OC[C@H]([C@H](O)[C@@H](O)[C@H]2COC(C)(C)O2)O1 ZINC000009970422 170392430 /nfs/dbraw/zinc/39/24/30/170392430.db2.gz ODYBCPSCYHAGHA-IMSYWVGJSA-N 0 0 262.302 0.011 40 0 CCABRN O=CN[C@H](N1CCOCC1)C(Cl)(Cl)Cl ZINC000020254976 171108902 /nfs/dbraw/zinc/10/89/02/171108902.db2.gz IWWKIOTVAJOMJT-ZCFIWIBFSA-N 0 0 261.536 0.761 40 0 CCABRN COCCCNC(=O)[C@@H]1COc2ccccc2O1 ZINC000021896251 171336463 /nfs/dbraw/zinc/33/64/63/171336463.db2.gz LGKQQPCMXJQLPJ-LBPRGKRZSA-N 0 0 251.282 0.979 40 0 CCABRN CC(=O)SCCS(=O)(=O)CCSC(C)=O ZINC000022052151 171350868 /nfs/dbraw/zinc/35/08/68/171350868.db2.gz LDRPLQMZIDPXAM-UHFFFAOYSA-N 0 0 270.397 0.961 40 0 in-vitro CCABRN Cn1cc(C(=O)NCCCO)c(=O)c2ccccc21 ZINC000022234106 171380074 /nfs/dbraw/zinc/38/00/74/171380074.db2.gz BPVWFVWWMQLTBH-UHFFFAOYSA-N 0 0 260.293 0.651 40 0 CCABRN CC(=O)N[C@@H](C(=O)c1ccccc1)N1CCOCC1 ZINC000027023832 171505795 /nfs/dbraw/zinc/50/57/95/171505795.db2.gz XCVDPJHIHJXEAW-CQSZACIVSA-N 0 0 262.309 0.664 40 0 CCABRN CCCc1nnc(SCC(N)=O)n1C[C@H]1CCCO1 ZINC000035313804 172122949 /nfs/dbraw/zinc/12/29/49/172122949.db2.gz VKUGMUXUDPWARE-SECBINFHSA-N 0 0 284.385 0.987 40 0 CCABRN C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@H]1/C=C/[C@H](O)[C@@H](C)O ZINC000035459201 172208478 /nfs/dbraw/zinc/20/84/78/172208478.db2.gz WEDIEMBZPFJDNC-SUJFCXGUSA-N 0 0 298.335 0.868 40 0 biogenic,in-vitro CCABRN CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2)c1 ZINC000072344373 176373310 /nfs/dbraw/zinc/37/33/10/176373310.db2.gz VTYYWTBQLZCMGU-ZDUSSCGKSA-N 0 0 261.325 0.539 40 0 CCABRN CNc1nccnc1[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000072357109 176376023 /nfs/dbraw/zinc/37/60/23/176376023.db2.gz FSMXFFJCRQVSCT-SECBINFHSA-N 0 0 270.358 0.657 40 0 CCABRN CNC(=O)[C@@H]1CCCN(C(=O)c2cscn2)C1 ZINC000072368646 176383631 /nfs/dbraw/zinc/38/36/31/176383631.db2.gz HKPHACYUJPIDNM-MRVPVSSYSA-N 0 0 253.327 0.741 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2ccc3c(c2)CCC3)CCO1 ZINC000072379754 176386854 /nfs/dbraw/zinc/38/68/54/176386854.db2.gz ADJSEYGTOTVPES-INIZCTEOSA-N 0 0 288.347 0.892 40 0 CCABRN CNC(=O)c1nccnc1C[C@@H]1CCCN(C(C)=O)C1 ZINC000072381114 176387499 /nfs/dbraw/zinc/38/74/99/176387499.db2.gz CNFKFTBYRNIVGU-NSHDSACASA-N 0 0 276.340 0.637 40 0 CCABRN O=C(CN1CCOCC1)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000072385593 176390343 /nfs/dbraw/zinc/39/03/43/176390343.db2.gz FUPNISLMXRSKRJ-CYBMUJFWSA-N 0 0 278.356 0.796 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385612 176390430 /nfs/dbraw/zinc/39/04/30/176390430.db2.gz ULHHMWSCJZCNER-VIFPVBQESA-N 0 0 273.296 0.431 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385607 176390456 /nfs/dbraw/zinc/39/04/56/176390456.db2.gz JISNMMUHAUVBMI-SNVBAGLBSA-N 0 0 287.323 0.821 40 0 CCABRN Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](c2cc[nH]n2)C1 ZINC000072385994 176391162 /nfs/dbraw/zinc/39/11/62/176391162.db2.gz FRXNEPLPDJYLQK-JTQLQIEISA-N 0 0 295.368 0.630 40 0 CCABRN C[C@H](CNC(=O)CN1C[C@H](C)O[C@@H](C)C1)n1cncn1 ZINC000072398036 176396092 /nfs/dbraw/zinc/39/60/92/176396092.db2.gz PSDPGBXDKBJBDA-WOPDTQHZSA-N 0 0 281.360 0.065 40 0 CCABRN O=C(NCCCO)c1cccc(N2C(=O)CCC2=O)c1 ZINC000408721989 260029205 /nfs/dbraw/zinc/02/92/05/260029205.db2.gz NSABOEJNKPSOCA-UHFFFAOYSA-N 0 0 276.292 0.452 40 0 CCABRN CCCNC(=O)c1cc(S(N)(=O)=O)ccc1C ZINC000040413206 260240904 /nfs/dbraw/zinc/24/09/04/260240904.db2.gz ILUFEYZKCGWPCK-UHFFFAOYSA-N 0 0 256.327 0.782 40 0 CCABRN CCSc1ncc(C[NH2+]CCOCCO)cn1 ZINC000062717319 262298920 /nfs/dbraw/zinc/29/89/20/262298920.db2.gz ICQLDCKUPAWVLP-UHFFFAOYSA-N 0 0 257.359 0.687 40 0 CCABRN CCCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)C1CC1 ZINC000096113113 276016427 /nfs/dbraw/zinc/01/64/27/276016427.db2.gz ROJPOHHEOQAYKW-NWDGAFQWSA-N 0 0 267.373 0.502 40 0 biogenic,in-vitro CCABRN CCOC[C@@H]1CN(c2ccc3nncn3n2)Cc2cncn21 ZINC000306126247 276331804 /nfs/dbraw/zinc/33/18/04/276331804.db2.gz DQSIMMBSGLWBIS-LBPRGKRZSA-N 0 0 299.338 0.919 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)COC ZINC000218088407 276392714 /nfs/dbraw/zinc/39/27/14/276392714.db2.gz UXERZTVVPOBAJZ-MJBXVCDLSA-N 0 0 299.392 0.940 40 0 CCABRN COc1ccc(-c2nc3c(N)nc(N)nc3nc2N)cc1 ZINC000005115766 277861681 /nfs/dbraw/zinc/86/16/81/277861681.db2.gz XXFIGLAYTZCDPY-UHFFFAOYSA-N 0 0 283.295 0.842 40 0 CCABRN CCc1nc(C)c(CN2CCO[C@](C)(C(=O)N(C)C)C2)[nH]1 ZINC000257220279 281495267 /nfs/dbraw/zinc/49/52/67/281495267.db2.gz DKGBQEFJVWKZQF-HNNXBMFYSA-N 0 0 294.399 0.960 40 0 CCABRN CC1=C(C(N)=O)C(c2cccnc2)C(C(N)=O)=C(C)N1 ZINC000019418602 281658396 /nfs/dbraw/zinc/65/83/96/281658396.db2.gz QHGIQWJQNFWWMM-UHFFFAOYSA-N 0 0 272.308 0.287 40 0 CCABRN CN(C)C(=O)N1CCC2(CC1)CN(CC1CC1)C(=O)CO2 ZINC000096062171 288977035 /nfs/dbraw/zinc/97/70/35/288977035.db2.gz ZIHSIRWIYDYPFA-UHFFFAOYSA-N 0 0 295.383 0.771 40 0 CCABRN CN(C)C1=N[C@@](NC(C)(C)C)(N(C)C)OC(N(C)C)=N1 ZINC000019327980 289062688 /nfs/dbraw/zinc/06/26/88/289062688.db2.gz XKOXPUJGJZLNQE-CYBMUJFWSA-N 0 0 284.408 0.413 40 0 CCABRN CN1C(N)=NC(=O)C1=Cc1ccc(S(C)(=O)=O)cc1 ZINC000045789154 289860443 /nfs/dbraw/zinc/86/04/43/289860443.db2.gz JJSLPRYNYXGJHV-YFHOEESVSA-N 0 0 279.321 0.218 40 0 in-vitro CCABRN CO[C@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C ZINC000020470444 294338895 /nfs/dbraw/zinc/33/88/95/294338895.db2.gz SYBDAXBOJJGQCQ-MPXAEWJHSA-N 0 0 299.367 0.284 40 0 CCABRN C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2O1 ZINC000096045725 297486313 /nfs/dbraw/zinc/48/63/13/297486313.db2.gz RONDIFJKVJFHMT-KXUCPTDWSA-N 0 0 271.342 0.218 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2cn(C)nc2C)n1 ZINC000257200464 301025149 /nfs/dbraw/zinc/02/51/49/301025149.db2.gz ADLNVJMFRVXZQK-GFCCVEGCSA-N 0 0 289.339 0.974 40 0 CCABRN Cc1cnn(CC(=O)N2CCOC[C@H]2c2n[nH]cc2C)c1 ZINC000257308565 302399525 /nfs/dbraw/zinc/39/95/25/302399525.db2.gz TXEYRYISXWQXQZ-LBPRGKRZSA-N 0 0 289.339 0.823 40 0 CCABRN Cc1nnc(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)s1 ZINC000178085428 302818797 /nfs/dbraw/zinc/81/87/97/302818797.db2.gz USLQJVSEZFRBNJ-SECBINFHSA-N 0 0 290.370 0.545 40 0 CCABRN CC1(C)OC[C@H]([C@H](O)[C@H](O)[C@H]2COC(C)(C)O2)O1 ZINC000001318091 326794361 /nfs/dbraw/zinc/79/43/61/326794361.db2.gz ODYBCPSCYHAGHA-KYXWUPHJSA-N 0 0 262.302 0.011 40 0 CCABRN Oc1cccnc1NC(=S)NCCN1CCOCC1 ZINC000223892683 534457625 /nfs/dbraw/zinc/45/76/25/534457625.db2.gz KYUODSLOQCLHAF-UHFFFAOYSA-N 0 0 282.369 0.406 40 0 CCABRN CC[C@@H](CO)NC(=O)N[C@@H]1CCN(c2ccccc2)C1=O ZINC000069476115 522565638 /nfs/dbraw/zinc/56/56/38/522565638.db2.gz YXLJAYSMNQZJMI-WCQYABFASA-N 0 0 291.351 0.862 40 0 CCABRN Cc1cc(=O)[nH]c(SCC(=O)NC[C@@H]2CCCO2)n1 ZINC000012312308 526119015 /nfs/dbraw/zinc/11/90/15/526119015.db2.gz PMCCASHKBXNXPX-VIFPVBQESA-N 0 0 283.353 0.466 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218248162 535600791 /nfs/dbraw/zinc/60/07/91/535600791.db2.gz UBFDHNFSAITZBH-SGMGOOAPSA-N 0 0 297.376 0.766 40 0 CCABRN COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1S(C)(=O)=O ZINC000217896914 536826507 /nfs/dbraw/zinc/82/65/07/536826507.db2.gz QMYLXFDMTWSOQM-LPEHRKFASA-N 0 0 261.343 0.752 40 0 CCABRN O[C@H]1COc2c(I)cnn2C1 ZINC000256053127 581893677 /nfs/dbraw/zinc/89/36/77/581893677.db2.gz QDCPJYXDYVRWNW-SCSAIBSYSA-N 0 0 266.038 0.241 40 0 CCABRN C[C@H](C(=O)[O-])[NH+]1CCN(Cc2cscn2)CC1 ZINC000051659585 599753758 /nfs/dbraw/zinc/75/37/58/599753758.db2.gz XLJUTPJBKMSAAW-SECBINFHSA-N 0 0 255.343 0.734 40 0 CCABRN [NH3+][C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000197394677 625878548 /nfs/dbraw/zinc/87/85/48/625878548.db2.gz OVCIKXKSHVVZSW-MRVPVSSYSA-N 0 0 253.214 0.335 40 0 CCABRN O=C(NCCCO)C(=O)NCCc1c[nH]c2ccccc12 ZINC000010017657 230370755 /nfs/dbraw/zinc/37/07/55/230370755.db2.gz YGHWPLDWSBRNMO-UHFFFAOYSA-N 0 0 289.335 0.325 40 0 CCABRN COCC(=O)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1 ZINC000096047756 185073055 /nfs/dbraw/zinc/07/30/55/185073055.db2.gz LSUXQVUWSFIVTA-FZMZJTMJSA-N 0 0 292.339 0.295 40 0 CCABRN COCC(=O)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096054021 185076044 /nfs/dbraw/zinc/07/60/44/185076044.db2.gz KKOWFLFZICOWBV-PHIMTYICSA-N 0 0 262.313 0.018 40 0 CCABRN COCC(=O)N1CC[C@H]2[C@H]1CCC(=O)N2c1cnn(C)c1 ZINC000096056631 185077032 /nfs/dbraw/zinc/07/70/32/185077032.db2.gz GNSMGNKYLDEFOT-NEPJUHHUSA-N 0 0 292.339 0.163 40 0 CCABRN COC[C@H]1Cn2ccnc2CN(C(=O)N(C)C)C1 ZINC000096059109 185079138 /nfs/dbraw/zinc/07/91/38/185079138.db2.gz NQEVABIQCYPNJY-JTQLQIEISA-N 0 0 252.318 0.643 40 0 CCABRN COc1cccc(C(=O)N2CC[C@@H]3NC(=O)C[C@H]32)c1 ZINC000096063828 185083685 /nfs/dbraw/zinc/08/36/85/185083685.db2.gz PANOULLRDOADKC-NWDGAFQWSA-N 0 0 260.293 0.798 40 0 CCABRN CC[N@@H+]1CCC[C@@H](n2nccc(C(=O)[O-])c2=O)C1 ZINC000095097644 349590145 /nfs/dbraw/zinc/59/01/45/349590145.db2.gz CBNAJVYYOVTXBB-SECBINFHSA-N 0 0 251.286 0.598 40 0 CCABRN CCS(=O)(=O)N1CCN(C)c2ncccc2C1 ZINC000096060921 349616649 /nfs/dbraw/zinc/61/66/49/349616649.db2.gz FSYQSHFNIBUZFO-UHFFFAOYSA-N 0 0 255.343 0.683 40 0 CCABRN CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC1 ZINC000096056560 349616943 /nfs/dbraw/zinc/61/69/43/349616943.db2.gz BLCWWISVHVEVTM-VXGBXAGGSA-N 0 0 286.397 0.811 40 0 CCABRN c1nc(CN2C[C@@H]3[C@H](C2)OCCN3c2cccnc2)c[nH]1 ZINC000096081756 349617516 /nfs/dbraw/zinc/61/75/16/349617516.db2.gz UGZMEALEQQERQH-CABCVRRESA-N 0 0 285.351 0.894 40 0 CCABRN C[N@H+]1[C@@H]2CC[C@H]1CC(C)(n1cc(C(=O)[O-])nn1)C2 ZINC000096510194 349620047 /nfs/dbraw/zinc/62/00/47/349620047.db2.gz MHOYCGGMQXGTBP-USUYBEQLSA-N 0 0 250.302 0.948 40 0 CCABRN O=c1[nH]nc2c(=O)n(Cc3ccccc3F)ccn12 ZINC000096530617 349620132 /nfs/dbraw/zinc/62/01/32/349620132.db2.gz CZKLBBISBCMAQR-UHFFFAOYSA-N 0 0 260.228 0.372 40 0 CCABRN CCc1ccc(CNC(=O)C(=O)NC[C@@H](C)O)cc1 ZINC000408708202 529646303 /nfs/dbraw/zinc/64/63/03/529646303.db2.gz VUZOXMRLPLJJDM-SNVBAGLBSA-N 0 0 264.325 0.362 40 0 CCABRN COCC(C)(C)C(=O)N1CC[C@@H](O)C(F)(F)C1 ZINC000617809295 365791976 /nfs/dbraw/zinc/79/19/76/365791976.db2.gz NGOQEJKPAHLSMN-MRVPVSSYSA-N 0 0 251.273 0.888 40 0 CCABRN COC[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)COC ZINC000118333001 349901446 /nfs/dbraw/zinc/90/14/46/349901446.db2.gz GVTGUOINIMHIRT-QEBMPYFUSA-N 0 0 260.286 0.699 40 0 CCABRN Cc1noc(C)c1CCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468476 179073075 /nfs/dbraw/zinc/07/30/75/179073075.db2.gz SCJPOMKPFMVDKK-NQBHXWOUSA-N 0 0 282.340 0.472 40 0 CCABRN CCCNC(=O)CNS(=O)(=O)c1ccc(C)cc1 ZINC000003060579 347976613 /nfs/dbraw/zinc/97/66/13/347976613.db2.gz FXLPXKOTJXMIHD-UHFFFAOYSA-N 0 0 270.354 0.800 40 0 CCABRN COC1=C(OCc2ccccc2)C(=O)O[C@H]1[C@H](O)CO ZINC000001683700 347960476 /nfs/dbraw/zinc/96/04/76/347960476.db2.gz AILQPWFOLPZVON-MNOVXSKESA-N 0 0 280.276 0.340 40 0 CCABRN CCOc1ccc(NC(C)=O)cc1N(CCO)CCO ZINC000002016132 347963288 /nfs/dbraw/zinc/96/32/88/347963288.db2.gz NYYMEJVPXASCKD-UHFFFAOYSA-N 0 0 282.340 0.835 40 0 CCABRN CCCn1c(N(CC)CC)nc2c1c(=O)n(C)c(=O)n2C ZINC000000339558 347945225 /nfs/dbraw/zinc/94/52/25/347945225.db2.gz ZMTJFXLPRZFGQB-UHFFFAOYSA-N 0 0 293.371 0.690 40 0 CCABRN C[C@@H]1CCCC[C@H]1NC(=O)CSc1nncn1N ZINC000000415216 347946369 /nfs/dbraw/zinc/94/63/69/347946369.db2.gz FJFMZKGUJAZDCT-RKDXNWHRSA-N 0 0 269.374 0.779 40 0 CCABRN Cn1c(Cc2ccccc2)nnc1SCC(N)=O ZINC000000422883 347947572 /nfs/dbraw/zinc/94/75/72/347947572.db2.gz BJMSITBYLXLLQN-UHFFFAOYSA-N 0 0 262.338 0.983 40 0 CCABRN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O ZINC000003647577 347985863 /nfs/dbraw/zinc/98/58/63/347985863.db2.gz VVSWDMJYIDBTMV-YOVYLDAJSA-N 0 0 282.292 0.194 40 0 CCABRN O=c1/c(=C/c2ccc3c(c2)OCO3)sc2n1CCCN=2 ZINC000003145441 347978167 /nfs/dbraw/zinc/97/81/67/347978167.db2.gz BUSMPEGMXHJTDS-GHXNOFRVSA-N 0 0 288.328 0.491 40 0 CCABRN COc1ccc(NC(=O)[C@@H]2C=CCN2S(C)(=O)=O)cc1 ZINC000013566182 348027328 /nfs/dbraw/zinc/02/73/28/348027328.db2.gz REVNQSUMGBXPDZ-LBPRGKRZSA-N 0 0 296.348 0.834 40 0 CCABRN C[C@H]1CCCC[C@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496171 348063844 /nfs/dbraw/zinc/06/38/44/348063844.db2.gz GKHUOBDFRYDDAG-CMPLNLGQSA-N 0 0 286.397 0.883 40 0 CCABRN CCCc1cc(CNC(=O)c2cccn3nnnc23)on1 ZINC000019525443 348064564 /nfs/dbraw/zinc/06/45/64/348064564.db2.gz JZNBSUBSLPNVMT-UHFFFAOYSA-N 0 0 286.295 0.995 40 0 CCABRN Cc1nc2c(c(=O)[nH]1)CN(CC(=O)NC(C)(C)C)CC2 ZINC000019576523 348066111 /nfs/dbraw/zinc/06/61/11/348066111.db2.gz YKNJRKGEAYDKPH-UHFFFAOYSA-N 0 0 278.356 0.351 40 0 CCABRN CNC(=O)[C@]1(C)CCCN(CC(=O)Nc2cc(C)on2)C1 ZINC000019746925 348069085 /nfs/dbraw/zinc/06/90/85/348069085.db2.gz CWUCOZTYTDAHME-CQSZACIVSA-N 0 0 294.355 0.770 40 0 CCABRN CO[C@@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C ZINC000020470442 348077674 /nfs/dbraw/zinc/07/76/74/348077674.db2.gz SYBDAXBOJJGQCQ-UHXUCMFUSA-N 0 0 299.367 0.284 40 0 CCABRN COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@@H](O)C(C)(C)O ZINC000014589859 348036920 /nfs/dbraw/zinc/03/69/20/348036920.db2.gz PCSZTTAMZGNQNB-ZIAGYGMSSA-N 0 0 294.303 0.967 40 0 biogenic,in-vitro CCABRN COC(Cn1c(=O)[nH]c2ccccc2c1=O)OC ZINC000015424707 348041407 /nfs/dbraw/zinc/04/14/07/348041407.db2.gz CFSWOAYDVVNDPP-UHFFFAOYSA-N 0 0 250.254 0.309 40 0 CCABRN Cc1cc(=O)[nH]c(CNC(=O)Cc2ccccc2)n1 ZINC000016957387 348051032 /nfs/dbraw/zinc/05/10/32/348051032.db2.gz GUAGSEUSAJWBEB-UHFFFAOYSA-N 0 0 257.293 0.937 40 0 CCABRN O=c1cc(CSc2ncnc3[nH]cnc32)[nH]c(=O)[nH]1 ZINC000017107553 348052648 /nfs/dbraw/zinc/05/26/48/348052648.db2.gz JNGIGNJHSHEKJP-UHFFFAOYSA-N 0 0 276.281 0.022 40 0 CCABRN Cn1c2[nH]c(C(F)(F)C(F)(F)F)nc2c(=O)n(C)c1=O ZINC000017299790 348053879 /nfs/dbraw/zinc/05/38/79/348053879.db2.gz QHRRJPZYFVSDFE-UHFFFAOYSA-N 0 0 298.171 0.614 40 0 CCABRN CC(C)NC(=O)CNS(=O)(=O)c1ccccc1 ZINC000017332644 348054566 /nfs/dbraw/zinc/05/45/66/348054566.db2.gz CSIPBPJPWGKKJC-UHFFFAOYSA-N 0 0 256.327 0.490 40 0 CCABRN O=C(CCn1cc(Cl)cn1)N[C@H]1CCS(=O)(=O)C1 ZINC000027968944 348103929 /nfs/dbraw/zinc/10/39/29/348103929.db2.gz ZUQUADLVKWUFSY-VIFPVBQESA-N 0 0 291.760 0.230 40 0 CCABRN CNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000028209374 348105795 /nfs/dbraw/zinc/10/57/95/348105795.db2.gz ZGJFKDHJKDBUTH-NSHDSACASA-N 0 0 296.348 0.421 40 0 CCABRN CCOC(=O)CCCSc1nc(N)cc(=O)[nH]1 ZINC000036644130 348168641 /nfs/dbraw/zinc/16/86/41/348168641.db2.gz GUNVUDQEDMEHKP-UHFFFAOYSA-N 0 0 257.315 0.788 40 0 CCABRN N[C@H](CC[C@H]([NH3+])C(=O)[O-])C(=O)OCc1ccccc1 ZINC000059581231 348638032 /nfs/dbraw/zinc/63/80/32/348638032.db2.gz VSJVTIUBGGZOSC-WDEREUQCSA-N 0 0 266.297 0.249 40 0 CCABRN CCOC(=O)c1cc(N)ccc1Sc1nncn1N ZINC000070462461 348891284 /nfs/dbraw/zinc/89/12/84/348891284.db2.gz TYNBLKUFIKCAHE-UHFFFAOYSA-N 0 0 279.325 0.902 40 0 CCABRN Cc1nccc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1 ZINC000072369055 348922313 /nfs/dbraw/zinc/92/23/13/348922313.db2.gz AEMZAFCGNLNLPM-UHFFFAOYSA-N 0 0 275.312 0.306 40 0 CCABRN CCOc1ccccc1S(=O)(=O)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162586 349025646 /nfs/dbraw/zinc/02/56/46/349025646.db2.gz ZXYZMWSDYMEDEB-NXEZZACHSA-N 0 0 297.332 0.774 40 0 CCABRN CN(C)[C@H](CNS(C)(=O)=O)c1ccc2c(c1)CCO2 ZINC000090607253 180011464 /nfs/dbraw/zinc/01/14/64/180011464.db2.gz SQNWSGJDIIUXCT-GFCCVEGCSA-N 0 0 284.381 0.773 40 0 CCABRN CCN1C(=O)[C@@H]2[C@@H](C(=O)N(C)[C@@H]2c2ccccc2)C1=O ZINC000140530923 350451679 /nfs/dbraw/zinc/45/16/79/350451679.db2.gz DCDGLFZWAKVRLD-GRYCIOLGSA-N 0 0 272.304 0.821 40 0 CCABRN COCCN1CCO[C@H]2CCN(Cc3cncn3C)C[C@@H]21 ZINC000108527704 186221291 /nfs/dbraw/zinc/22/12/91/186221291.db2.gz NDLNBBLOMLATPD-GJZGRUSLSA-N 0 0 294.399 0.342 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccco2)[C@@H]2CCO[C@@H]21 ZINC000108525081 186221338 /nfs/dbraw/zinc/22/13/38/186221338.db2.gz PTCAVOLQRBPTHS-IQJOONFLSA-N 0 0 264.281 0.255 40 0 CCABRN COCCn1ccc(NC(=O)c2ccc3nncn3c2)n1 ZINC000157936730 350652405 /nfs/dbraw/zinc/65/24/05/350652405.db2.gz ZPGXWVXCYIORRY-UHFFFAOYSA-N 0 0 286.295 0.825 40 0 CCABRN COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218071832 351954494 /nfs/dbraw/zinc/95/44/94/351954494.db2.gz OGGTVMVRAZRNNO-LOWVWBTDSA-N 0 0 299.348 0.235 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218603593 351959771 /nfs/dbraw/zinc/95/97/71/351959771.db2.gz GXVJYWFLFXCNEP-QXEWZRGKSA-N 0 0 273.285 0.118 40 0 CCABRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218562318 351960244 /nfs/dbraw/zinc/96/02/44/351960244.db2.gz FZMZECCPMXHUAZ-NQBHXWOUSA-N 0 0 283.349 0.542 40 0 CCABRN CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCCO ZINC000222897794 351984270 /nfs/dbraw/zinc/98/42/70/351984270.db2.gz COKRZBMBAOFXCZ-SNVBAGLBSA-N 0 0 282.315 0.671 40 0 CCABRN COC(=O)c1ccc(N2CCOCC2=O)c(OC)c1 ZINC000228950233 352086380 /nfs/dbraw/zinc/08/63/80/352086380.db2.gz FJIYQLUJQAVIPP-UHFFFAOYSA-N 0 0 265.265 0.845 40 0 CCABRN COC(=O)c1cc(Br)cc2c1=NC(=O)C=2 ZINC000228966268 352086491 /nfs/dbraw/zinc/08/64/91/352086491.db2.gz BTPGSDKTLMGCQP-UHFFFAOYSA-N 0 0 268.066 0.176 40 0 CCABRN C[C@@H](O)CS(=O)(=O)CC(=O)N1c2ccccc2C[C@@H]1C ZINC000331332688 354538674 /nfs/dbraw/zinc/53/86/74/354538674.db2.gz HZZHGAFVQNHZPU-WDEREUQCSA-N 0 0 297.376 0.760 40 0 CCABRN CC(C)Nc1cc(-c2cccnc2)nc(NCCCO)n1 ZINC000329021364 202155406 /nfs/dbraw/zinc/15/54/06/202155406.db2.gz OGRNGRLWLVCAEW-UHFFFAOYSA-N 0 0 287.367 0.997 40 0 CCABRN CN1CCc2ncnc(NCCc3nccs3)c2C1 ZINC000329260894 202257598 /nfs/dbraw/zinc/25/75/98/202257598.db2.gz ARGXYDXQSDICTD-UHFFFAOYSA-N 0 0 275.381 0.998 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 ZINC000575403166 359042965 /nfs/dbraw/zinc/04/29/65/359042965.db2.gz DVEJLTPTVYTGCF-GFCCVEGCSA-N 0 0 276.340 0.845 40 0 CCABRN CCOC[C@@H]1CCn2nccc2CN1CC(=O)N(C)C ZINC000585097385 359247693 /nfs/dbraw/zinc/24/76/93/359247693.db2.gz KOBZLZQTSSCJCN-ZDUSSCGKSA-N 0 0 280.372 0.582 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2occc2C)Cc2cncn21 ZINC000585095912 359248150 /nfs/dbraw/zinc/24/81/50/359248150.db2.gz ANGKEXKBBLHIJH-NSHDSACASA-N 0 0 288.307 0.728 40 0 CCABRN Cc1cncc(CN2Cc3ccnn3CC[C@@H]2CO)n1 ZINC000585097633 359248461 /nfs/dbraw/zinc/24/84/61/359248461.db2.gz OJRKJIHFKFPKOU-CQSZACIVSA-N 0 0 273.340 0.748 40 0 CCABRN CCO[C@H]1CO[C@@]2(C1)CCCN(C(=O)c1ncn(C)n1)C2 ZINC000585102679 359249459 /nfs/dbraw/zinc/24/94/59/359249459.db2.gz FUUPNMFSKHVXQW-BXUZGUMPSA-N 0 0 294.355 0.615 40 0 CCABRN Cc1cn(C)c([C@H]2CN(S(=O)(=O)C(C)C)CCO2)n1 ZINC000585181418 359255271 /nfs/dbraw/zinc/25/52/71/359255271.db2.gz BQFWUUCPAFWTSI-LLVKDONJSA-N 0 0 287.385 0.840 40 0 CCABRN CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1c[nH]cn1 ZINC000585275226 359256722 /nfs/dbraw/zinc/25/67/22/359256722.db2.gz ATRTZUUHSMUTME-RYUDHWBXSA-N 0 0 294.355 0.556 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(c2nc(C)cc(C)n2)C1 ZINC000585275580 359256838 /nfs/dbraw/zinc/25/68/38/359256838.db2.gz GXQYXWUNCGVGII-HNNXBMFYSA-N 0 0 292.383 0.951 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)CC[C@H]2CCCO2)[C@@H]1O ZINC000585286101 359260906 /nfs/dbraw/zinc/26/09/06/359260906.db2.gz JGWFNTVQUOGNIT-BYNQJWBRSA-N 0 0 287.356 0.179 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2cncnc2C)[C@@H]1OC ZINC000585288393 359261753 /nfs/dbraw/zinc/26/17/53/359261753.db2.gz ZILREBPGEGWFCF-UPJWGTAASA-N 0 0 295.339 0.286 40 0 CCABRN O=C(c1ccnnc1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585289977 359261793 /nfs/dbraw/zinc/26/17/93/359261793.db2.gz YKINTKKFUDEICD-ZDUSSCGKSA-N 0 0 261.281 0.441 40 0 CCABRN CCn1c(C)nnc1CN1CCCCS1(=O)=O ZINC000330221031 202657327 /nfs/dbraw/zinc/65/73/27/202657327.db2.gz LHXIZNYIFVZECR-UHFFFAOYSA-N 0 0 258.347 0.532 40 0 CCABRN O=C(c1cc[nH]n1)N1CCO[C@H](C(=O)N2CCCCC2)C1 ZINC000019747286 296200614 /nfs/dbraw/zinc/20/06/14/296200614.db2.gz DKCLOPWDURNNKE-LBPRGKRZSA-N 0 0 292.339 0.263 40 0 CCABRN CCCn1cc(CNc2cc(C(N)=O)n(C)n2)cn1 ZINC000256051858 190003772 /nfs/dbraw/zinc/00/37/72/190003772.db2.gz KTWPQPIHHFJHPJ-UHFFFAOYSA-N 0 0 262.317 0.738 40 0 CCABRN CNC(=O)C1CCN(C(=O)c2cncs2)CC1 ZINC000257215506 190013238 /nfs/dbraw/zinc/01/32/38/190013238.db2.gz CQLILTFPIQSUOP-UHFFFAOYSA-N 0 0 253.327 0.741 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1 ZINC000257231563 190015869 /nfs/dbraw/zinc/01/58/69/190015869.db2.gz GHGMLSMKHGDFMV-JTQLQIEISA-N 0 0 297.340 0.203 40 0 CCABRN O=C(c1ccsc1)N1CC[C@@](O)(CN2CCOCC2)C1 ZINC000257239900 190018146 /nfs/dbraw/zinc/01/81/46/190018146.db2.gz HRHGMJPBGCWYOM-CQSZACIVSA-N 0 0 296.392 0.657 40 0 CCABRN CNc1nccnc1[C@@H]1CN(Cc2cnn(C)c2)CCO1 ZINC000257241439 190018184 /nfs/dbraw/zinc/01/81/84/190018184.db2.gz HYAROWBAQMQKHY-LBPRGKRZSA-N 0 0 288.355 0.825 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@@H]1c1ccnc2nccn21 ZINC000257270289 190024011 /nfs/dbraw/zinc/02/40/11/190024011.db2.gz MTODJCBHOLHQCT-LLVKDONJSA-N 0 0 295.368 0.673 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C2CCCC2)CCN1C ZINC000257257932 190021608 /nfs/dbraw/zinc/02/16/08/190021608.db2.gz KRRRXYAFBKFXOZ-LLVKDONJSA-N 0 0 253.346 0.065 40 0 CCABRN CN1CCN(C(=O)CCOc2ccccc2)[C@@H](C(N)=O)C1 ZINC000257263908 190022357 /nfs/dbraw/zinc/02/23/57/190022357.db2.gz LRYWRGGIUQMPNL-CYBMUJFWSA-N 0 0 291.351 0.083 40 0 CCABRN CC(=O)N1CCC(C(=O)N2CC[C@@H](c3cc[nH]n3)C2)CC1 ZINC000257267692 190022791 /nfs/dbraw/zinc/02/27/91/190022791.db2.gz MIKUYESKNKNILH-CYBMUJFWSA-N 0 0 290.367 0.984 40 0 CCABRN Cc1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)on1 ZINC000257286074 190026721 /nfs/dbraw/zinc/02/67/21/190026721.db2.gz PKBQYHYOJIGYOT-VHSXEESVSA-N 0 0 279.296 0.055 40 0 CCABRN CCn1cc(C(=O)N(C)[C@@H]2CCC[C@@H](OC)[C@@H]2O)cn1 ZINC000257274638 190025004 /nfs/dbraw/zinc/02/50/04/190025004.db2.gz NLYGEDQEYGVTNI-JHJVBQTASA-N 0 0 281.356 0.903 40 0 CCABRN CN1CCN(C(=O)C2CCCCC2)C[C@H]1C(N)=O ZINC000257293927 190028773 /nfs/dbraw/zinc/02/87/73/190028773.db2.gz QRTFJOKCZIXAKT-NSHDSACASA-N 0 0 253.346 0.195 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@H](Cc2nccnc2N)C1 ZINC000257317445 190032583 /nfs/dbraw/zinc/03/25/83/190032583.db2.gz VJTWROZNAGNYGH-SNVBAGLBSA-N 0 0 299.400 0.120 40 0 CCABRN CN(CCc1ccncc1)C(=O)[C@]1(C)CN(C)CCO1 ZINC000257336166 190036238 /nfs/dbraw/zinc/03/62/38/190036238.db2.gz YNLKUONSEHEGPK-HNNXBMFYSA-N 0 0 277.368 0.803 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)c3cnco3)CCO2)n1 ZINC000257336752 190036437 /nfs/dbraw/zinc/03/64/37/190036437.db2.gz YPVRYTJRWNJSMZ-SNVBAGLBSA-N 0 0 262.269 0.920 40 0 CCABRN Cn1nccc1CCC(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257334936 190036489 /nfs/dbraw/zinc/03/64/89/190036489.db2.gz YHXVPUMYYYZQMR-CYBMUJFWSA-N 0 0 289.339 0.676 40 0 CCABRN Cn1nccc1CCC(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257334937 190036642 /nfs/dbraw/zinc/03/66/42/190036642.db2.gz YHXVPUMYYYZQMR-ZDUSSCGKSA-N 0 0 289.339 0.676 40 0 CCABRN O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cncs1 ZINC000257342412 190036876 /nfs/dbraw/zinc/03/68/76/190036876.db2.gz ZOMGQTCFQGXPLJ-NQMVMOMDSA-N 0 0 256.327 0.537 40 0 CCABRN Cc1c[nH]c([C@@H]2CCCN2S(=O)(=O)N(C)C)n1 ZINC000257344069 190037814 /nfs/dbraw/zinc/03/78/14/190037814.db2.gz ZVQMIQQNQVHZPI-VIFPVBQESA-N 0 0 258.347 0.661 40 0 CCABRN O=C1COc2ccccc2N1[C@H]1CCS(=O)(=O)C1 ZINC000217342651 296341439 /nfs/dbraw/zinc/34/14/39/296341439.db2.gz AJUVEXBWSKPOII-VIFPVBQESA-N 0 0 267.306 0.599 40 0 CCABRN O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005900850 296391644 /nfs/dbraw/zinc/39/16/44/296391644.db2.gz WDLZLDCHNFCMRT-NXEZZACHSA-N 0 0 252.295 0.382 40 0 CCABRN O=C1N[C@@](O)(c2ccccc2)[C@](O)(c2ccccc2)N1 ZINC000000142091 296391630 /nfs/dbraw/zinc/39/16/30/296391630.db2.gz YYTLDVQKMDUHFX-HUUCEWRRSA-N 0 0 270.288 0.990 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1([NH3+])C(=O)[O-] ZINC000252515079 256689404 /nfs/dbraw/zinc/68/94/04/256689404.db2.gz GXVJYWFLFXCNEP-FXPVBKGRSA-N 0 0 273.285 0.118 40 0 CCABRN O=C(c1ccnnc1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 ZINC000096200444 256820472 /nfs/dbraw/zinc/82/04/72/256820472.db2.gz VSJZSNUBPFWEHK-KBPBESRZSA-N 0 0 284.319 0.690 40 0 CCABRN Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C ZINC000001081594 256801829 /nfs/dbraw/zinc/80/18/29/256801829.db2.gz VFSWYCIABRLYJU-FVCCEPFGSA-N 0 0 253.298 0.154 40 0 CCABRN CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@H](O)[C@H]2O1 ZINC000004543886 388758949 /nfs/dbraw/zinc/75/89/49/388758949.db2.gz NFHXOQDPQIQPKT-SREGZZRCSA-N 0 0 260.286 0.377 40 0 CCABRN Cc1noc([C@@H]2C[C@H](NC(=O)c3cccnc3)CN2C)n1 ZINC000012530017 388785497 /nfs/dbraw/zinc/78/54/97/388785497.db2.gz GYSQUOYXYRSECF-RYUDHWBXSA-N 0 0 287.323 0.948 40 0 biogenic,in-vitro CCABRN Nc1cnc(N2CCN(c3ccccn3)CC2)nc1 ZINC000040455156 388853459 /nfs/dbraw/zinc/85/34/59/388853459.db2.gz DDPBUDJROHZNBY-UHFFFAOYSA-N 0 0 256.313 0.780 40 0 CCABRN COC(=O)[C@@H](O)[C@H](O)c1nc2ccccc2s1 ZINC000072207241 388959517 /nfs/dbraw/zinc/95/95/17/388959517.db2.gz AFGFTAZAWUYXOX-IUCAKERBSA-N 0 0 253.279 0.864 40 0 CCABRN COC(=O)c1cnc(N2CCN(C=O)CC2)cc1C ZINC000072223671 388960945 /nfs/dbraw/zinc/96/09/45/388960945.db2.gz GSGBKAJRCQTHPI-UHFFFAOYSA-N 0 0 263.297 0.455 40 0 CCABRN COc1cc(OC)c([C@@H]2C[C@]2([NH3+])C(=O)[O-])c(OC)c1 ZINC000062712895 388938813 /nfs/dbraw/zinc/93/88/13/388938813.db2.gz FEXGOERMPRYSLR-ISVAXAHUSA-N 0 0 267.281 0.982 40 0 CCABRN O=C([O-])CCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717781 388939566 /nfs/dbraw/zinc/93/95/66/388939566.db2.gz QUEXYVPWBVWQOS-UHFFFAOYSA-N 0 0 280.328 0.268 40 0 CCABRN Cc1nc(N)sc1S(=O)(=O)N1CCOCC1 ZINC000068984704 388949568 /nfs/dbraw/zinc/94/95/68/388949568.db2.gz OEQBHZISLOTOGE-UHFFFAOYSA-N 0 0 263.344 0.055 40 0 CCABRN CC(=O)N1CCC(C[N@H+](CC(=O)[O-])C2CC2)CC1 ZINC000079405157 388995927 /nfs/dbraw/zinc/99/59/27/388995927.db2.gz YCHATKYXYDQSDC-UHFFFAOYSA-N 0 0 254.330 0.794 40 0 CCABRN CS(=O)(=O)N[C@@H]1CCN(C(N)=O)[C@H]1Cc1ccccc1 ZINC000096200829 389051297 /nfs/dbraw/zinc/05/12/97/389051297.db2.gz NMKHFLMOTAITSJ-NEPJUHHUSA-N 0 0 297.380 0.300 40 0 CCABRN CCN1CC(=O)NC[C@@]12CCN(c1ncc(C)cn1)C2 ZINC000096238260 389055558 /nfs/dbraw/zinc/05/55/58/389055558.db2.gz UTJVEIOXNZCSOK-CQSZACIVSA-N 0 0 275.356 0.186 40 0 CCABRN O=C(NCc1cccc(F)c1)N1CC[C@@H]2NC(=O)C[C@H]21 ZINC000096245716 389056371 /nfs/dbraw/zinc/05/63/71/389056371.db2.gz GKPCBXLQGHEAKF-NWDGAFQWSA-N 0 0 277.299 0.998 40 0 CCABRN COCCN1CC[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1=O ZINC000096249045 389057329 /nfs/dbraw/zinc/05/73/29/389057329.db2.gz VYUJCKYNNQEQPN-RYUDHWBXSA-N 0 0 291.351 0.582 40 0 CCABRN Cn1nc(Cn2cccn2)c2c1CN([C@H]1CCOC1)C2 ZINC000096259120 389058383 /nfs/dbraw/zinc/05/83/83/389058383.db2.gz ULYCOSNBFQBNDS-NSHDSACASA-N 0 0 273.340 0.769 40 0 CCABRN CCS(=O)(=O)N1CC[C@H](c2nccc(C)n2)C1 ZINC000205691997 389130353 /nfs/dbraw/zinc/13/03/53/389130353.db2.gz GKIQZOKBSWXURX-JTQLQIEISA-N 0 0 255.343 0.924 40 0 CCABRN COC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(C)cc1 ZINC000242728109 389202777 /nfs/dbraw/zinc/20/27/77/389202777.db2.gz YTMYGLACTHTXAC-UPJWGTAASA-N 0 0 269.366 0.849 40 0 CCABRN COC[C@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2 ZINC000248128545 389244179 /nfs/dbraw/zinc/24/41/79/389244179.db2.gz MMKCXICCYZEFCJ-GFCCVEGCSA-N 0 0 299.396 0.056 40 0 CCABRN CCO/C=c1\sc2nc(-c3ccncc3)nn2c1=O ZINC000256028160 389268879 /nfs/dbraw/zinc/26/88/79/389268879.db2.gz XBOCQOOGRXTANK-CLFYSBASSA-N 0 0 274.305 0.706 40 0 CCABRN CC(=O)N1CC2(CC[NH+](CC(=O)[O-])CC2)C[C@H](O)C1(C)C ZINC000257287426 389269117 /nfs/dbraw/zinc/26/91/17/389269117.db2.gz PPXXKRGJSWWDLL-LBPRGKRZSA-N 0 0 298.383 0.545 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccco2)C1=O ZINC000408549171 389374708 /nfs/dbraw/zinc/37/47/08/389374708.db2.gz QGMGCPFSATVLAZ-VMPITWQZSA-N 0 0 250.210 0.345 40 0 CCABRN CN(C)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000575422248 390839415 /nfs/dbraw/zinc/83/94/15/390839415.db2.gz UFCCCDDNEGPMEQ-CHWSQXEVSA-N 0 0 284.381 0.123 40 0 CCABRN CO[C@@H]1CO[C@]2(CCN(C(=O)c3ccno3)C2)C1 ZINC000096072193 285800143 /nfs/dbraw/zinc/80/01/43/285800143.db2.gz CRNFXFXCHFPWMI-JOYOIKCWSA-N 0 0 252.270 0.695 40 0 CCABRN Cc1ccn([C@H](C)C(=O)Nc2cnn(C)c2C(N)=O)n1 ZINC000002778517 169829275 /nfs/dbraw/zinc/82/92/75/169829275.db2.gz HYSZFDFNIJYQKW-MRVPVSSYSA-N 0 0 276.300 0.224 40 0 CCABRN Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=S ZINC000004880281 170035693 /nfs/dbraw/zinc/03/56/93/170035693.db2.gz AVKSPBJBGGHUMW-GJMOJQLCSA-N 0 0 258.299 0.267 40 0 CCABRN C[C@H]1CCC[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)[C@@H]1O ZINC000005082349 170065136 /nfs/dbraw/zinc/06/51/36/170065136.db2.gz QBQZXZIYUPVIFD-CYFJXOGMSA-N 0 0 269.341 0.587 40 0 CCABRN CCn1c(=O)c2nc(Cl)[nH]c2n(CCOC)c1=O ZINC000005386787 170093666 /nfs/dbraw/zinc/09/36/66/170093666.db2.gz YMQSJSIHJVXOIW-UHFFFAOYSA-N 0 0 272.692 0.206 40 0 CCABRN CC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000005424472 170098211 /nfs/dbraw/zinc/09/82/11/170098211.db2.gz PRRVXLPKMGNIEC-ZETCQYMHSA-N 0 0 265.317 0.181 40 0 CCABRN CNC(=S)N(C)CCCCN(C)C(=S)NC ZINC000005566380 170114173 /nfs/dbraw/zinc/11/41/73/170114173.db2.gz NTDBEWVEBFSVFQ-UHFFFAOYSA-N 0 0 262.448 0.639 40 0 CCABRN O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2 ZINC000005770888 170139295 /nfs/dbraw/zinc/13/92/95/170139295.db2.gz HVFNEVPWAAWRTB-ZETCQYMHSA-N 0 0 250.279 0.331 40 0 CCABRN Nc1ccc(OC(F)(F)F)cc1S(N)(=O)=O ZINC000016158683 170688789 /nfs/dbraw/zinc/68/87/89/170688789.db2.gz NSRXPJZQNYNQHG-UHFFFAOYSA-N 0 0 256.205 0.815 40 0 CCABRN Cn1nnc2cc(NC(=O)Nc3nc[nH]n3)ccc21 ZINC000409126520 411809945 /nfs/dbraw/zinc/80/99/45/411809945.db2.gz BVZXSCORXUDXPT-UHFFFAOYSA-N 0 0 258.245 0.730 40 0 CCABRN CCOC(=O)[C@H](N)CSCC(=O)Nc1ccccn1 ZINC000020609170 171267664 /nfs/dbraw/zinc/26/76/64/171267664.db2.gz ANMHCKMEJLWNFG-SECBINFHSA-N 0 0 283.353 0.644 40 0 CCABRN O=C(NCCO)c1cn2c3c(cccc3c1=O)CCC2 ZINC000022235122 171380719 /nfs/dbraw/zinc/38/07/19/171380719.db2.gz YRMCSXUHYSFMRJ-UHFFFAOYSA-N 0 0 272.304 0.670 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1ccc(F)cc1 ZINC000038717761 174153463 /nfs/dbraw/zinc/15/34/63/174153463.db2.gz VQDLBSGKSHYTAB-UHFFFAOYSA-N 0 0 282.315 0.985 40 0 CCABRN Cc1ccc(Cl)cc1S(=O)(=O)N(CCO)CCO ZINC000040764495 174397304 /nfs/dbraw/zinc/39/73/04/174397304.db2.gz GQFXJHBNZWNHJE-UHFFFAOYSA-N 0 0 293.772 0.624 40 0 CCABRN Cc1cc(C)nc(CC2CCN(CC(N)=O)CC2)n1 ZINC000072363756 176378111 /nfs/dbraw/zinc/37/81/11/176378111.db2.gz HALUKENIIACMKF-UHFFFAOYSA-N 0 0 262.357 0.833 40 0 CCABRN CNc1cc(C2CCN(CC(N)=O)CC2)nc(C)n1 ZINC000072363775 176378478 /nfs/dbraw/zinc/37/84/78/176378478.db2.gz YPMFILWLMVKXLT-UHFFFAOYSA-N 0 0 263.345 0.491 40 0 CCABRN O=C([C@H]1CCCN(C(=O)c2cncnc2)C1)N1CCCC1 ZINC000072368331 176383438 /nfs/dbraw/zinc/38/34/38/176383438.db2.gz FFGBJASQKHMLEX-LBPRGKRZSA-N 0 0 288.351 0.951 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)cn1 ZINC000072368530 176383735 /nfs/dbraw/zinc/38/37/35/176383735.db2.gz MZLSKFDXHJBGFM-GFCCVEGCSA-N 0 0 290.367 0.895 40 0 CCABRN Cn1nc(C2CN(c3ncccn3)C2)c2nccnc21 ZINC000072380972 176387132 /nfs/dbraw/zinc/38/71/32/176387132.db2.gz KGDHHNZBMMFXOH-UHFFFAOYSA-N 0 0 267.296 0.757 40 0 CCABRN COCCC(=O)N1CCC[C@H]1Cc1nccn1C ZINC000072383353 176388984 /nfs/dbraw/zinc/38/89/84/176388984.db2.gz JVQGMXDHMNNLSR-NSHDSACASA-N 0 0 251.330 0.990 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@@H]2c2n[nH]cc2C(N)=O)n1 ZINC000072388635 176393277 /nfs/dbraw/zinc/39/32/77/176393277.db2.gz VAGAVPHYKDMLAR-SNVBAGLBSA-N 0 0 288.311 0.219 40 0 CCABRN Cc1nc(CN2CCC[C@H]2c2n[nH]cc2C(N)=O)no1 ZINC000072388594 176393600 /nfs/dbraw/zinc/39/36/00/176393600.db2.gz SZFSAQOYIYRVAD-VIFPVBQESA-N 0 0 276.300 0.537 40 0 CCABRN CC(C)NC(=O)Cn1nnc(-c2ccc(N)cc2)n1 ZINC000072389741 176394164 /nfs/dbraw/zinc/39/41/64/176394164.db2.gz ITFHCKZAOOTLHJ-UHFFFAOYSA-N 0 0 260.301 0.447 40 0 CCABRN CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC)[C@H]1O ZINC000039945582 260134760 /nfs/dbraw/zinc/13/47/60/260134760.db2.gz KCXVHILKGUDBTH-JNWWKETESA-N 0 0 296.319 0.848 40 0 CCABRN O=C(NCCCO)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000059501710 262390352 /nfs/dbraw/zinc/39/03/52/262390352.db2.gz BCXZIGKZUUUXOI-UHFFFAOYSA-N 0 0 276.292 0.452 40 0 CCABRN CN(C)C(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 ZINC000226083874 276759116 /nfs/dbraw/zinc/75/91/16/276759116.db2.gz HIGAYQJRNPGVOH-ZDUSSCGKSA-N 0 0 277.328 0.514 40 0 CCABRN CC(=O)O[C@H]1O[C@H](CF)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005086047 277093883 /nfs/dbraw/zinc/09/38/83/277093883.db2.gz ZPMKLVJPAIKLDU-DBIOUOCHSA-N 0 0 278.232 0.107 40 0 CCABRN CC(=O)OC[C@H]1[C@H](OC(C)=O)C[C@H]2OC(=O)C[C@@H]21 ZINC000104281505 278220180 /nfs/dbraw/zinc/22/01/80/278220180.db2.gz DOCCMIOGWPGCIS-GWOFURMSSA-N 0 0 256.254 0.433 40 0 CCABRN CC(=O)O[C@]1(C)OC(=O)[C@H](CC(C)C)N1[N+](=O)[O-] ZINC000005732340 278222589 /nfs/dbraw/zinc/22/25/89/278222589.db2.gz YRLRGYRAMRQBDB-WCBMZHEXSA-N 0 0 260.246 0.688 40 0 CCABRN CC(=O)[C@H]1[C@H](c2cnn(C)c2C)n2ncnc2N[C@]1(C)O ZINC000002800767 278238330 /nfs/dbraw/zinc/23/83/30/278238330.db2.gz OGIHHVZSXQBOLL-GMXVVIOVSA-N 0 0 290.327 0.249 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000103617926 278410735 /nfs/dbraw/zinc/41/07/35/278410735.db2.gz ZTUGCYDYDGOCHZ-SFYZADRCSA-N 0 0 254.286 0.516 40 0 CCABRN Cc1nc([C@@H]2CCN(c3ncccn3)C2)cc(=O)[nH]1 ZINC000072385412 279106736 /nfs/dbraw/zinc/10/67/36/279106736.db2.gz HJPGQXPRDLYZDX-SNVBAGLBSA-N 0 0 257.297 0.862 40 0 CCABRN CN(C)C1=N[C@](NC(C)(C)C)(N(C)C)OC(N(C)C)=N1 ZINC000019319139 289062683 /nfs/dbraw/zinc/06/26/83/289062683.db2.gz XKOXPUJGJZLNQE-ZDUSSCGKSA-N 0 0 284.408 0.413 40 0 CCABRN C[C@H]1CC(=O)n2c(=O)/c(=C\c3ccccc3F)sc2=N1 ZINC000016608419 290326156 /nfs/dbraw/zinc/32/61/56/290326156.db2.gz NEZRBXPCKLSXKD-LBTPYSACSA-N 0 0 290.319 0.930 40 0 CCABRN COC[C@]1(C(N)=S)CC[C@H](S(C)(=O)=O)C1 ZINC000217941344 293277804 /nfs/dbraw/zinc/27/78/04/293277804.db2.gz YHKOFIGEFXGTQS-CBAPKCEASA-N 0 0 251.373 0.502 40 0 CCABRN CCOC[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076819 333126438 /nfs/dbraw/zinc/12/64/38/333126438.db2.gz FBECYBTWPPWKOZ-IHRRRGAJSA-N 0 0 299.392 0.940 40 0 CCABRN CCOC(=O)[C@H]1CN(c2ccc(F)cc2)C(=O)C(=O)N1 ZINC000225794540 333182504 /nfs/dbraw/zinc/18/25/04/333182504.db2.gz MQDMELRMHRJHAQ-SNVBAGLBSA-N 0 0 280.255 0.220 40 0 CCABRN Cc1c(S(N)(=O)=O)c(Br)nn1C ZINC000135071118 334114572 /nfs/dbraw/zinc/11/45/72/334114572.db2.gz ODYPOXDBLQNIDW-UHFFFAOYSA-N 0 0 254.109 0.138 40 0 CCABRN CCc1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1 ZINC000046087492 800291855 /nfs/dbraw/zinc/29/18/55/800291855.db2.gz JICQSKFVRIGIBQ-SECBINFHSA-N 0 0 291.315 0.025 40 0 CCABRN Cc1ccc([C@@H](N)c2nc(Cn3cncn3)n[nH]2)cc1 ZINC000095534115 185005578 /nfs/dbraw/zinc/00/55/78/185005578.db2.gz LKMAZECZIYHXCW-GFCCVEGCSA-N 0 0 269.312 0.801 40 0 CCABRN CS(=O)(=O)N1CCO[C@H]2[C@@H](Oc3cccnc3)CC[C@@H]21 ZINC000096042139 185070867 /nfs/dbraw/zinc/07/08/67/185070867.db2.gz SURQWDBGFXLOSJ-RWMBFGLXSA-N 0 0 298.364 0.652 40 0 CCABRN Cc1nccc([C@H]2C[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O2)n1 ZINC000096046172 185072065 /nfs/dbraw/zinc/07/20/65/185072065.db2.gz HEQZAFUHBNDSOM-CYZMBNFOSA-N 0 0 297.380 0.897 40 0 CCABRN COCC(=O)N1CC[C@]2(CC(=O)N(c3ccccn3)C2)C1 ZINC000096050815 185074412 /nfs/dbraw/zinc/07/44/12/185074412.db2.gz GRNWRMGMTYHAFQ-HNNXBMFYSA-N 0 0 289.335 0.683 40 0 CCABRN CCOC[C@@H]1CN(S(=O)(=O)CC)Cc2cnn(C)c21 ZINC000096060100 185080599 /nfs/dbraw/zinc/08/05/99/185080599.db2.gz LTVNZMALRQDPJD-NSHDSACASA-N 0 0 287.385 0.706 40 0 CCABRN O=C(c1cnccn1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 ZINC000096069925 185085284 /nfs/dbraw/zinc/08/52/84/185085284.db2.gz XKQNAQQPMQWQAQ-KBPBESRZSA-N 0 0 284.319 0.690 40 0 CCABRN COCC[C@H]1CO[C@]2(CCN(C(=O)Cn3cccn3)C2)C1 ZINC000096072110 185088863 /nfs/dbraw/zinc/08/88/63/185088863.db2.gz KCJZIZWVACPOOC-UKRRQHHQSA-N 0 0 293.367 0.927 40 0 CCABRN O=C(Cc1cccs1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107062 185099782 /nfs/dbraw/zinc/09/97/82/185099782.db2.gz BASTYZBTYRSSAZ-NEPJUHHUSA-N 0 0 294.376 0.654 40 0 CCABRN CCS(=O)(=O)N1C[C@@H]2[C@H](C1)OCCN2C(C)C ZINC000096054289 349616602 /nfs/dbraw/zinc/61/66/02/349616602.db2.gz JASOQZIGCDWBIG-MNOVXSKESA-N 0 0 262.375 0.130 40 0 CCABRN c1nc(CN2C[C@@H]3[C@H](C2)OCCN3c2cnccn2)c[nH]1 ZINC000096246535 349617453 /nfs/dbraw/zinc/61/74/53/349617453.db2.gz UGKAAMQFHSPPGF-OLZOCXBDSA-N 0 0 286.339 0.289 40 0 CCABRN O=c1[nH]nc2c(=O)n(Cc3ccc(F)cc3)ccn12 ZINC000096530621 349620224 /nfs/dbraw/zinc/62/02/24/349620224.db2.gz FIUIZECFNVJMAM-UHFFFAOYSA-N 0 0 260.228 0.372 40 0 CCABRN CSCC(=O)N1CCC[C@@]2(CCNC2=O)CC1 ZINC000108533312 349747970 /nfs/dbraw/zinc/74/79/70/349747970.db2.gz SOHAKXCXWUJPQZ-GFCCVEGCSA-N 0 0 256.371 0.868 40 0 CCABRN CCc1ccc(N(CC(N)=O)S(C)(=O)=O)cc1 ZINC000113884790 529661503 /nfs/dbraw/zinc/66/15/03/529661503.db2.gz MMCCRDJRFHDJDC-UHFFFAOYSA-N 0 0 256.327 0.500 40 0 CCABRN O[C@H]1CCN(c2ncncc2I)C1 ZINC000085467504 179072519 /nfs/dbraw/zinc/07/25/19/179072519.db2.gz HOCGPNJKSHOBIE-LURJTMIESA-N 0 0 291.092 0.652 40 0 CCABRN CCOC(=O)C[C@](O)(C(=O)OCC)[C@H](F)C(=O)OCC ZINC000001571288 347957212 /nfs/dbraw/zinc/95/72/12/347957212.db2.gz XHQPWWIYSTXAPH-BXKDBHETSA-N 0 0 294.275 0.135 40 0 CCABRN CCOC(=O)c1c2[nH]c3ccccc3n2c(=O)[nH]c1=O ZINC000001608294 347957795 /nfs/dbraw/zinc/95/77/95/347957795.db2.gz NXOMCKXBQJUTHU-UHFFFAOYSA-N 0 0 273.248 0.646 40 0 CCABRN O=C1N[C@](O)(C(F)(F)F)C(=O)N[C@@H]1Cc1ccccc1 ZINC000002503859 347968092 /nfs/dbraw/zinc/96/80/92/347968092.db2.gz KHNVHJPJQJIRRS-LDYMZIIASA-N 0 0 288.225 0.095 40 0 CCABRN Cc1nn(CC(=O)NN2CCOCC2)cc1Cl ZINC000002778804 347972061 /nfs/dbraw/zinc/97/20/61/347972061.db2.gz PKMAFAOGXQLKGC-UHFFFAOYSA-N 0 0 258.709 0.208 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2c(C)cccc2C(=O)O1 ZINC000003847782 347986657 /nfs/dbraw/zinc/98/66/57/347986657.db2.gz KLVLANLXFIQDNC-UHFFFAOYSA-N 0 0 278.260 0.793 40 0 CCABRN O=C(NCCC1CCCC1)C(=O)NC[C@@H]1CCCO1 ZINC000006295543 348004094 /nfs/dbraw/zinc/00/40/94/348004094.db2.gz HDWOFODESCQSAS-LBPRGKRZSA-N 0 0 268.357 0.978 40 0 CCABRN C[C@@H]1Cc2cc(C=C3C(=O)NC(=S)NC3=O)ccc2O1 ZINC000010298689 348014645 /nfs/dbraw/zinc/01/46/45/348014645.db2.gz OJOXSIPJNSKUNO-SSDOTTSWSA-N 0 0 288.328 0.924 40 0 CCABRN C=Cn1nnc(NC(=O)COc2ccccc2F)n1 ZINC000010119696 348015013 /nfs/dbraw/zinc/01/50/13/348015013.db2.gz DUFOGGVJMPLNSJ-UHFFFAOYSA-N 0 0 263.232 0.930 40 0 CCABRN Cc1nonc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000019558902 348064728 /nfs/dbraw/zinc/06/47/28/348064728.db2.gz ZPHIMUDCNMGOAH-UHFFFAOYSA-N 0 0 287.279 0.821 40 0 CCABRN CN(CC1(C)COC1)C(=O)C[C@H]1SC2=NCCN2C1=O ZINC000019655594 348066677 /nfs/dbraw/zinc/06/66/77/348066677.db2.gz GDDQTKFUVHNTRB-SECBINFHSA-N 0 0 297.380 0.185 40 0 CCABRN CC1(CNC(=O)Cn2nnc(-c3ccccc3)n2)COC1 ZINC000019717755 348068558 /nfs/dbraw/zinc/06/85/58/348068558.db2.gz WLJORILBLNKELU-UHFFFAOYSA-N 0 0 287.323 0.493 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n([C@H](C)C(N)=O)n2)o1 ZINC000019216708 348057872 /nfs/dbraw/zinc/05/78/72/348057872.db2.gz QRGQAGWAPQRFRW-SSDOTTSWSA-N 0 0 262.269 0.440 40 0 CCABRN O=C(CCn1ccc(=O)[nH]c1=O)N1CCc2ccccc2C1 ZINC000028284259 348105940 /nfs/dbraw/zinc/10/59/40/348105940.db2.gz OHHAMJYEEQFYCD-UHFFFAOYSA-N 0 0 299.330 0.512 40 0 CCABRN O=C1[C@@H](CN2CCOCC2)CC[C@@H]1CN1CCOCC1 ZINC000031924356 348128861 /nfs/dbraw/zinc/12/88/61/348128861.db2.gz FGJDJQZYWYTSJE-ZIAGYGMSSA-N 0 0 282.384 0.246 40 0 CCABRN CN1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1 ZINC000032521364 348134506 /nfs/dbraw/zinc/13/45/06/348134506.db2.gz YBRBPKKYRDEKLN-UHFFFAOYSA-N 0 0 268.342 0.048 40 0 CCABRN COC(=O)CN1CCN(c2cc(Cl)ncn2)CC1 ZINC000038579903 348228334 /nfs/dbraw/zinc/22/83/34/348228334.db2.gz GNXGCQCWQXKTGO-UHFFFAOYSA-N 0 0 270.720 0.425 40 0 CCABRN Nc1ncc(Br)cc1S(N)(=O)=O ZINC000050649832 348478444 /nfs/dbraw/zinc/47/84/44/348478444.db2.gz IJYXGZXSYHBIBW-UHFFFAOYSA-N 0 0 252.093 0.074 40 0 CCABRN CCCCNC(=O)CNS(=O)(=O)c1ccccc1 ZINC000059381853 348638112 /nfs/dbraw/zinc/63/81/12/348638112.db2.gz MIPALIIEBWGFMX-UHFFFAOYSA-N 0 0 270.354 0.881 40 0 CCABRN [NH3+]CCN[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000065090320 348706756 /nfs/dbraw/zinc/70/67/56/348706756.db2.gz DWCXRLZSIZUCBC-JTQLQIEISA-N 0 0 285.731 0.670 40 0 CCABRN COC[C@](C)(O)CNS(=O)(=O)/C=C/c1ccccc1 ZINC000070644032 348894418 /nfs/dbraw/zinc/89/44/18/348894418.db2.gz FKQYPMDXBBNCQY-MMQHEFTJSA-N 0 0 285.365 0.974 40 0 CCABRN O=S(=O)(c1ccccn1)N1CCCC[C@H]1CO ZINC000091355834 180138921 /nfs/dbraw/zinc/13/89/21/180138921.db2.gz KKIOGIKWXMLADV-JTQLQIEISA-N 0 0 256.327 0.617 40 0 CCABRN Cc1cc(=O)[nH]c(S[C@@H]2CCS(=O)(=O)C2)n1 ZINC000217341502 351946943 /nfs/dbraw/zinc/94/69/43/351946943.db2.gz RQPIYPXGJKEWOZ-SSDOTTSWSA-N 0 0 260.340 0.358 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@H]2CC2(CO)CO)cc1 ZINC000217990928 351952646 /nfs/dbraw/zinc/95/26/46/351952646.db2.gz DHTSKXZBOGDXAD-NSHDSACASA-N 0 0 256.323 0.512 40 0 CCABRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218562242 351959747 /nfs/dbraw/zinc/95/97/47/351959747.db2.gz FZMZECCPMXHUAZ-GMXVVIOVSA-N 0 0 283.349 0.542 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218578725 351959930 /nfs/dbraw/zinc/95/99/30/351959930.db2.gz DIXPNMYYHODTFO-HOSYDEDBSA-N 0 0 287.312 0.366 40 0 CCABRN CN(C)S(=O)(=O)c1ncn(C)c1Br ZINC000218815994 351962279 /nfs/dbraw/zinc/96/22/79/351962279.db2.gz PNIHADYLQDHOAT-UHFFFAOYSA-N 0 0 268.136 0.433 40 0 CCABRN COc1nc(C)c(NC(=O)COc2ncccn2)c(C)n1 ZINC000224339517 351998007 /nfs/dbraw/zinc/99/80/07/351998007.db2.gz UACBICOPCIKJDC-UHFFFAOYSA-N 0 0 289.295 0.910 40 0 CCABRN CCC[C@@H](C)NC(=O)CN(C)S(=O)(=O)N(C)C ZINC000225963279 352018472 /nfs/dbraw/zinc/01/84/72/352018472.db2.gz KSSCOFDFBJPXQT-SECBINFHSA-N 0 0 265.379 0.029 40 0 CCABRN O=C(Nc1nccs1)[C@H]1CN(c2cncnc2)CCO1 ZINC000257242961 352552210 /nfs/dbraw/zinc/55/22/10/352552210.db2.gz IEXMYFJCHNAEGA-SNVBAGLBSA-N 0 0 291.336 0.777 40 0 CCABRN CCn1ncnc1CS(=O)(=O)c1ncc(C)cn1 ZINC000331345529 354544679 /nfs/dbraw/zinc/54/46/79/354544679.db2.gz QKFTZUZLGJVXMG-UHFFFAOYSA-N 0 0 267.314 0.370 40 0 CCABRN Cc1c[nH]cc(C(=O)NC[C@@](C)(O)C(F)(F)F)c1=O ZINC000334032852 354838188 /nfs/dbraw/zinc/83/81/88/354838188.db2.gz NFPYCSNSVIHRCM-SNVBAGLBSA-N 0 0 278.230 0.726 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccon1 ZINC000585276805 359258651 /nfs/dbraw/zinc/25/86/51/359258651.db2.gz QOXQIRLRDPVIAD-LBPRGKRZSA-N 0 0 267.285 0.171 40 0 CCABRN CCOC[C@@H]1CCn2nccc2CN1S(C)(=O)=O ZINC000585096751 359247449 /nfs/dbraw/zinc/24/74/49/359247449.db2.gz CBTGGEUXLXBFBR-NSHDSACASA-N 0 0 273.358 0.454 40 0 CCABRN COC[C@@H]1Cc2c(ncn2C)CN1C(=O)c1ccn(C)n1 ZINC000585094965 359247519 /nfs/dbraw/zinc/24/75/19/359247519.db2.gz XNCNOGZUASARHT-JTQLQIEISA-N 0 0 289.339 0.367 40 0 CCABRN CNC(=O)[C@@H]1COC2(CN(C3CCC3)C2)CN1CC1CC1 ZINC000585109353 359249161 /nfs/dbraw/zinc/24/91/61/359249161.db2.gz LRCAPTNYFRKILJ-AWEZNQCLSA-N 0 0 293.411 0.450 40 0 CCABRN CNC(=O)C1=NO[C@@]2(C1)CCCN(c1ncccn1)C2 ZINC000585101167 359249233 /nfs/dbraw/zinc/24/92/33/359249233.db2.gz KXGCDSWRNPSNHA-CYBMUJFWSA-N 0 0 275.312 0.338 40 0 CCABRN Cn1cnc(C(=O)N2CC[C@@H]3[C@H]2CC(=O)N3CC2CC2)n1 ZINC000585107662 359249312 /nfs/dbraw/zinc/24/93/12/359249312.db2.gz NGHMYXQOULOJDN-GHMZBOCLSA-N 0 0 289.339 0.041 40 0 CCABRN CNC(=O)[C@@H]1COC2(CN(CC3CC3)C2)CN1CC1CC1 ZINC000585109441 359249526 /nfs/dbraw/zinc/24/95/26/359249526.db2.gz PBDOJQHPVMCAJM-AWEZNQCLSA-N 0 0 293.411 0.308 40 0 CCABRN Cc1cc(CC(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)ccn1 ZINC000585280188 359259520 /nfs/dbraw/zinc/25/95/20/359259520.db2.gz ZQPQWCCXSAETIX-BZPMIXESSA-N 0 0 291.351 0.016 40 0 CCABRN NC(=O)CN1CCC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269334 359256424 /nfs/dbraw/zinc/25/64/24/359256424.db2.gz PMYSBAJURQDHLE-AWEZNQCLSA-N 0 0 282.315 0.517 40 0 CCABRN CO[C@H]1CN(c2ncccn2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585276175 359257694 /nfs/dbraw/zinc/25/76/94/359257694.db2.gz MQFAXCKOJSPGOE-STQMWFEESA-N 0 0 290.367 0.940 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1coc(C)n1 ZINC000585275907 359257840 /nfs/dbraw/zinc/25/78/40/359257840.db2.gz AXTKSWBERRYTRF-CYBMUJFWSA-N 0 0 281.312 0.480 40 0 CCABRN CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](C)N2N1 ZINC000588227710 359319094 /nfs/dbraw/zinc/31/90/94/359319094.db2.gz BKTMNTMQGCFUQZ-MRVPVSSYSA-N 0 0 274.349 0.230 40 0 CCABRN O=C(C=Cc1c[nH]cn1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585292225 359263308 /nfs/dbraw/zinc/26/33/08/359263308.db2.gz ZCLAVWNQERCADP-BAABZTOOSA-N 0 0 275.308 0.774 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)Cc2ncccc2F)[C@@H]1O ZINC000585292312 359263614 /nfs/dbraw/zinc/26/36/14/359263614.db2.gz ZYZHTDDJVDALNQ-UPJWGTAASA-N 0 0 270.304 0.427 40 0 CCABRN CCc1nnc(SCC(=O)N2CCN(C)CC2)[nH]1 ZINC000301818001 201214595 /nfs/dbraw/zinc/21/45/95/201214595.db2.gz AYFMNESHDWFXMO-UHFFFAOYSA-N 0 0 269.374 0.233 40 0 CCABRN CCOC(=O)c1nnn(-c2ccccc2)c1-n1cnnn1 ZINC000257173328 190006298 /nfs/dbraw/zinc/00/62/98/190006298.db2.gz JXKIYPLIDAYOOL-UHFFFAOYSA-N 0 0 285.267 0.420 40 0 CCABRN O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)C1CCOCC1 ZINC000257206790 190011181 /nfs/dbraw/zinc/01/11/81/190011181.db2.gz BEWXXELWKQJGQX-IJLUTSLNSA-N 0 0 257.330 0.194 40 0 CCABRN Cn1cncc1CN1CCOC[C@H](Cc2ncccn2)C1 ZINC000257213969 190012909 /nfs/dbraw/zinc/01/29/09/190012909.db2.gz CJWTTXJCWQEKIO-CYBMUJFWSA-N 0 0 287.367 0.901 40 0 CCABRN CC(=O)NCc1ccnc([C@H]2CCCN2S(C)(=O)=O)n1 ZINC000257215166 190013527 /nfs/dbraw/zinc/01/35/27/190013527.db2.gz CPALHMIPQAHQPF-LLVKDONJSA-N 0 0 298.368 0.209 40 0 CCABRN CCn1nc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cc1C ZINC000257243623 190018846 /nfs/dbraw/zinc/01/88/46/190018846.db2.gz IHVBFSCKHVNAOT-ZFWWWQNUSA-N 0 0 293.367 0.967 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1O ZINC000257247414 190019655 /nfs/dbraw/zinc/01/96/55/190019655.db2.gz IYYKTUJBAPNWKD-CHWSQXEVSA-N 0 0 262.309 0.316 40 0 CCABRN COCCC(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1 ZINC000257263290 190022399 /nfs/dbraw/zinc/02/23/99/190022399.db2.gz LPDWXOJQBQVHCT-HNNXBMFYSA-N 0 0 293.367 0.518 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2ccc(OC)nc2)CCO1 ZINC000257286925 190027112 /nfs/dbraw/zinc/02/71/12/190027112.db2.gz PNRHCTGCUSRQMK-AWEZNQCLSA-N 0 0 293.323 0.067 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1cccnn1 ZINC000257311855 190031704 /nfs/dbraw/zinc/03/17/04/190031704.db2.gz ULHLQOMSOFTLAM-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C2CCCCC2)CCN1 ZINC000257289199 190027966 /nfs/dbraw/zinc/02/79/66/190027966.db2.gz PXMUFOULTDMGBQ-LLVKDONJSA-N 0 0 253.346 0.113 40 0 CCABRN CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)CC1CC1 ZINC000257289114 190028071 /nfs/dbraw/zinc/02/80/71/190028071.db2.gz PXAIUBHUJCROON-OAHLLOKOSA-N 0 0 290.367 0.676 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnccn2)n1 ZINC000257293460 190028718 /nfs/dbraw/zinc/02/87/18/190028718.db2.gz QPNAGLXSEPMADU-LLVKDONJSA-N 0 0 273.296 0.722 40 0 CCABRN CCCS(=O)(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257309322 190030916 /nfs/dbraw/zinc/03/09/16/190030916.db2.gz UAMJLKPRHFKRTN-JTQLQIEISA-N 0 0 259.331 0.523 40 0 CCABRN O=C(c1cnco1)N1CCO[C@H](c2cnccn2)C1 ZINC000257339426 190037405 /nfs/dbraw/zinc/03/74/05/190037405.db2.gz ZBRGPUFIMSMRKQ-NSHDSACASA-N 0 0 260.253 0.678 40 0 CCABRN CN(C(=O)c1cc(F)ccc1F)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257339803 190037416 /nfs/dbraw/zinc/03/74/16/190037416.db2.gz ZDHAAIDEOWRFKU-IJLUTSLNSA-N 0 0 271.263 0.921 40 0 CCABRN O=C(c1cscn1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257292238 296298891 /nfs/dbraw/zinc/29/88/91/296298891.db2.gz QKPPWZVYPIGUDY-JQWIXIFHSA-N 0 0 268.338 0.899 40 0 CCABRN CS(=O)(=O)N1CCc2ccc(=O)n(CC3CC3)c2CC1 ZINC000096196703 256817691 /nfs/dbraw/zinc/81/76/91/256817691.db2.gz OUCVZGKUCIWEQD-UHFFFAOYSA-N 0 0 296.392 0.619 40 0 CCABRN O=C(CO)N1CC[C@H]2[C@@H]1CC(=O)N2c1ccsc1 ZINC000096246045 256832669 /nfs/dbraw/zinc/83/26/69/256832669.db2.gz WHSKHQPUVNLTAY-UWVGGRQHSA-N 0 0 266.322 0.447 40 0 CCABRN OC[C@@H]1O[C@@H](n2c(Cl)nc3ccccc32)[C@H](O)[C@@H]1O ZINC000001703262 388754210 /nfs/dbraw/zinc/75/42/10/388754210.db2.gz INKPVXRUWGSVMM-LNFKQOIKSA-N 0 0 284.699 0.301 40 0 CCABRN CCOC(=O)[C@H](CC)C1(CC)C(=O)NC(=O)NC1=O ZINC000001596680 388754720 /nfs/dbraw/zinc/75/47/20/388754720.db2.gz VYXWLHFPMWRMKP-ZETCQYMHSA-N 0 0 270.285 0.338 40 0 CCABRN CCOC(=O)[C@@H]1[C@H](C)[C@H](C(=O)OCC)C(=O)C[C@@]1(C)O ZINC000002297645 388756550 /nfs/dbraw/zinc/75/65/50/388756550.db2.gz OCWRIZLQAKGMPN-RTOGKPCTSA-N 0 0 286.324 0.705 40 0 CCABRN Cc1ccsc1/C=c1\sc2nc(=O)c(C)nn2c1=O ZINC000020010807 388794630 /nfs/dbraw/zinc/79/46/30/388794630.db2.gz LOXLUNBGYCJSFV-UITAMQMPSA-N 0 0 291.357 0.737 40 0 CCABRN CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H](CO)[C@H]2O1 ZINC000003851425 388758127 /nfs/dbraw/zinc/75/81/27/388758127.db2.gz POORJMIIHXHXAV-IGORNWKESA-N 0 0 260.286 0.375 40 0 CCABRN CCOC(=O)/C=C1/C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]12 ZINC000005760642 388763310 /nfs/dbraw/zinc/76/33/10/388763310.db2.gz YUHYWSBJVSCCJM-JVJMVUEISA-N 0 0 284.264 0.278 40 0 CCABRN CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O ZINC000005810815 388763779 /nfs/dbraw/zinc/76/37/79/388763779.db2.gz IGKWOGMVAOYVSJ-CYBMUJFWSA-N 0 0 263.249 0.089 40 0 CCABRN O=C(NCCn1cncn1)c1cc(-c2ccccn2)n[nH]1 ZINC000012146867 388779093 /nfs/dbraw/zinc/77/90/93/388779093.db2.gz KFQMFEKNJPXVOI-UHFFFAOYSA-N 0 0 283.295 0.493 40 0 CCABRN O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 ZINC000017916804 388791787 /nfs/dbraw/zinc/79/17/87/388791787.db2.gz NCCNODYUTCPTTK-NIFPGPBJSA-N 0 0 285.255 0.858 40 0 CCABRN C[C@H]1CN(c2ccc(S(=O)(=O)N(C)C)cc2)NC1=O ZINC000041096425 388860416 /nfs/dbraw/zinc/86/04/16/388860416.db2.gz JFXMXHIBBSACBL-VIFPVBQESA-N 0 0 283.353 0.424 40 0 CCABRN Cc1ccc(OCC(=O)N2CCOCC2)c(CO)c1 ZINC000071410121 388957844 /nfs/dbraw/zinc/95/78/44/388957844.db2.gz SXPJUGZFBZSZBC-UHFFFAOYSA-N 0 0 265.309 0.725 40 0 CCABRN CCOC(=O)[C@H](N)C1(N2CCOCC2)CCCCC1 ZINC000072210561 388959482 /nfs/dbraw/zinc/95/94/82/388959482.db2.gz VCHCILWRJRMTEP-LBPRGKRZSA-N 0 0 270.373 0.912 40 0 CCABRN CCOC(=O)[C@H](N)C1(N2CCOCC2)CCCC1 ZINC000072210555 388959812 /nfs/dbraw/zinc/95/98/12/388959812.db2.gz ZNERDDAPNSAZHX-NSHDSACASA-N 0 0 256.346 0.522 40 0 CCABRN CCN1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1 ZINC000072206386 388960127 /nfs/dbraw/zinc/96/01/27/388960127.db2.gz GPVWZUQTSZQCEL-UHFFFAOYSA-N 0 0 282.365 0.825 40 0 CCABRN NS(=O)(=O)c1c[nH]cc(Br)c1=S ZINC000072210834 388960527 /nfs/dbraw/zinc/96/05/27/388960527.db2.gz SXYQAOSSRDKFCA-UHFFFAOYSA-N 0 0 269.145 0.780 40 0 CCABRN Nc1cccc(COCC(=O)N2CCOCC2)c1 ZINC000072220909 388960602 /nfs/dbraw/zinc/96/06/02/388960602.db2.gz HJSGCTFFGIBIEM-UHFFFAOYSA-N 0 0 250.298 0.644 40 0 CCABRN CC(=O)N1CCN(c2ncc(CCO)cc2C)CC1 ZINC000072222704 388960817 /nfs/dbraw/zinc/96/08/17/388960817.db2.gz DGQMFBOVSKLTRT-UHFFFAOYSA-N 0 0 263.341 0.593 40 0 CCABRN Cc1cc(N2CCO[C@@](C)(C(=O)N(C)C)C2)ncn1 ZINC000072379627 388961892 /nfs/dbraw/zinc/96/18/92/388961892.db2.gz AZLPTTFXAFQEBV-CYBMUJFWSA-N 0 0 264.329 0.469 40 0 CCABRN CC(=O)N1CCC[C@H](C[N@H+](CC(=O)[O-])C2CC2)C1 ZINC000079405148 388996076 /nfs/dbraw/zinc/99/60/76/388996076.db2.gz APXOEICEGLCIFF-NSHDSACASA-N 0 0 254.330 0.794 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1 ZINC000091303259 389022641 /nfs/dbraw/zinc/02/26/41/389022641.db2.gz WSBWLMPIZPKXGD-NXEZZACHSA-N 0 0 290.385 0.935 40 0 CCABRN NC(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2cccnc2)C1 ZINC000096159199 389046117 /nfs/dbraw/zinc/04/61/17/389046117.db2.gz WYEHCYSTUHTJKV-MFKMUULPSA-N 0 0 260.297 0.811 40 0 CCABRN O=C(NC[C@H]1Cn2nncc2CO1)c1ccccn1 ZINC000096199134 389050425 /nfs/dbraw/zinc/05/04/25/389050425.db2.gz ASTKOMIFMCFBRC-JTQLQIEISA-N 0 0 259.269 0.002 40 0 CCABRN Cc1nnn2c1COC[C@@H](CNC(=O)c1ccoc1)C2 ZINC000096199321 389050486 /nfs/dbraw/zinc/05/04/86/389050486.db2.gz MDQNSHNBIARYMW-JTQLQIEISA-N 0 0 276.296 0.756 40 0 CCABRN Cn1cc(C[C@H]2[C@H](O)CCN2c2ncccn2)cn1 ZINC000096200173 389051637 /nfs/dbraw/zinc/05/16/37/389051637.db2.gz PWWJYXHSBMLCQA-NWDGAFQWSA-N 0 0 259.313 0.392 40 0 CCABRN O=C(NCc1cnc2n1CCN([C@H]1CCOC1)C2)C1CC1 ZINC000096201184 389051765 /nfs/dbraw/zinc/05/17/65/389051765.db2.gz SSHFTMQQEKCFJK-LBPRGKRZSA-N 0 0 290.367 0.514 40 0 CCABRN O=C(NCC1CC1)[C@H]1CCC2(CN(c3nncs3)C2)O1 ZINC000096239492 389055330 /nfs/dbraw/zinc/05/53/30/389055330.db2.gz FDKRNYRXZZWNMY-SNVBAGLBSA-N 0 0 294.380 0.802 40 0 CCABRN CC(C)CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC(C)C)C[C@H]1O2 ZINC000096252971 389056965 /nfs/dbraw/zinc/05/69/65/389056965.db2.gz IIFSGDCERHDMRD-FRRDWIJNSA-N 0 0 297.399 0.966 40 0 CCABRN Cc1nc(N2CCCC2)nc2c1CN(S(C)(=O)=O)CC2 ZINC000096253846 389057120 /nfs/dbraw/zinc/05/71/20/389057120.db2.gz PAUGGVZTDDBDJY-UHFFFAOYSA-N 0 0 296.396 0.703 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)c1ccnnc1)CC2 ZINC000096254976 389057199 /nfs/dbraw/zinc/05/71/99/389057199.db2.gz PHLXKXGUTVTAKH-UHFFFAOYSA-N 0 0 269.308 0.816 40 0 CCABRN CN(C)Cc1nnc2n1CCN(Cc1cccnc1)C2 ZINC000096259843 389057631 /nfs/dbraw/zinc/05/76/31/389057631.db2.gz ISJMNBCWYJJVAC-UHFFFAOYSA-N 0 0 272.356 0.751 40 0 CCABRN C[C@H](O)[C@](Cl)(Br)S(C)(=O)=O ZINC000096519791 389063445 /nfs/dbraw/zinc/06/34/45/389063445.db2.gz XOYSGRBZJBUIOS-IUYQGCFVSA-N 0 0 251.529 0.699 40 0 CCABRN C[C@](Br)([C@H](O)C1CC1)S(C)(=O)=O ZINC000096521321 389063982 /nfs/dbraw/zinc/06/39/82/389063982.db2.gz KXIKRTIOZJQRJV-RNFRBKRXSA-N 0 0 257.149 0.913 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(C)cc1 ZINC000096521975 389064054 /nfs/dbraw/zinc/06/40/54/389064054.db2.gz BOEIQCJTIXXYQZ-VXGBXAGGSA-N 0 0 258.339 0.824 40 0 CCABRN CC(C)(C)Cc1nn(CCO)c(N)c1S(C)(=O)=O ZINC000096527388 389064913 /nfs/dbraw/zinc/06/49/13/389064913.db2.gz DGLVDCVPYFCMJQ-UHFFFAOYSA-N 0 0 275.374 0.450 40 0 CCABRN CCOC(=O)C1=C(O)COCCN1C(=O)OC(C)(C)C ZINC000100131128 389070905 /nfs/dbraw/zinc/07/09/05/389070905.db2.gz CRMCVFCPWKMQAH-JTQLQIEISA-N 0 0 287.312 0.755 40 0 CCABRN COCCN1CCO[C@H]2CCN(C(=O)CSC)C[C@@H]21 ZINC000108532993 389098145 /nfs/dbraw/zinc/09/81/45/389098145.db2.gz OFBFWOCFASOCDB-RYUDHWBXSA-N 0 0 288.413 0.298 40 0 CCABRN CS(=O)(=O)N1CC[C@H](Cc2nccnc2Cl)C1 ZINC000205700634 389130303 /nfs/dbraw/zinc/13/03/03/389130303.db2.gz CXOTZVVZUXXTTQ-MRVPVSSYSA-N 0 0 275.761 0.954 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](CO)[C@H]1c1ccc2c(c1)OCO2 ZINC000242498432 389201838 /nfs/dbraw/zinc/20/18/38/389201838.db2.gz HDPKGKXOHBVRTA-ZWKOPEQDSA-N 0 0 284.333 0.924 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)COC ZINC000242687843 389202849 /nfs/dbraw/zinc/20/28/49/389202849.db2.gz UXERZTVVPOBAJZ-MGPQQGTHSA-N 0 0 299.392 0.940 40 0 CCABRN NCc1nc(CCS(=O)(=O)c2ccccc2)no1 ZINC000247703813 389242176 /nfs/dbraw/zinc/24/21/76/389242176.db2.gz BYZHFFWSLZEYIL-UHFFFAOYSA-N 0 0 267.310 0.545 40 0 CCABRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000252515895 389265462 /nfs/dbraw/zinc/26/54/62/389265462.db2.gz OJHIAMYBXQIIKY-NTZNESFSSA-N 0 0 283.349 0.535 40 0 CCABRN CC(=O)N1CCN(C)[C@H](C(=O)Nc2nccs2)C1 ZINC000257252882 389269172 /nfs/dbraw/zinc/26/91/72/389269172.db2.gz JWMRLWDHJUHJCK-VIFPVBQESA-N 0 0 268.342 0.244 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1C ZINC000257288557 389269371 /nfs/dbraw/zinc/26/93/71/389269371.db2.gz PURBGRPXGBCWIL-GFCCVEGCSA-N 0 0 279.315 0.328 40 0 CCABRN CN(C(=O)CC1(O)CCCCC1)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257262556 389269812 /nfs/dbraw/zinc/26/98/12/389269812.db2.gz LLXACMVSCNDAFV-YRGRVCCFSA-N 0 0 285.384 0.804 40 0 CCABRN C[C@@H](CNC(=O)C(=O)NCCCO)c1ccccc1 ZINC000408707904 389374762 /nfs/dbraw/zinc/37/47/62/389374762.db2.gz SOEYQZAVRKQAPO-NSHDSACASA-N 0 0 264.325 0.405 40 0 CCABRN CC(=O)Nc1nnc(SCC(=O)NC2CC2)s1 ZINC000001371499 169696676 /nfs/dbraw/zinc/69/66/76/169696676.db2.gz HORAFHHMIXBSOL-UHFFFAOYSA-N 0 0 272.355 0.867 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218135674 130767152 /nfs/dbraw/zinc/76/71/52/130767152.db2.gz VWTSPLBFTNYQJR-KPXOXKRLSA-N 0 0 270.306 0.534 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(Cc3ccco3)[C@@H]2C1 ZINC000012176173 296493131 /nfs/dbraw/zinc/49/31/31/296493131.db2.gz MRPJLHKSWOSHIB-DTWKUNHWSA-N 0 0 272.351 0.135 40 0 CCABRN Cc1cc(C)nc(N2CCC(CNS(C)(=O)=O)CC2)n1 ZINC000072389408 134987752 /nfs/dbraw/zinc/98/77/52/134987752.db2.gz XJIUHQQWZJIRSU-UHFFFAOYSA-N 0 0 298.412 0.859 40 0 CCABRN O=C1CN(S(=O)(=O)c2cc(F)cc(F)c2)CCN1 ZINC000010495461 397373023 /nfs/dbraw/zinc/37/30/23/397373023.db2.gz SOHWDUDWOOAPCU-UHFFFAOYSA-N 0 0 276.264 0.085 40 0 CCABRN CCOC(=O)[C@H]1[C@@H](CCCCO)CC(=O)C[C@@]1(C)C(N)=O ZINC000005004272 285946007 /nfs/dbraw/zinc/94/60/07/285946007.db2.gz NZNQCKYUHRBTAI-JVLSTEMRSA-N 0 0 299.367 0.799 40 0 CCABRN CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1 ZINC000096057815 286216706 /nfs/dbraw/zinc/21/67/06/286216706.db2.gz AORYHIMFJNIUEZ-QJPTWQEYSA-N 0 0 275.370 0.747 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CO)CO ZINC000218026740 286692076 /nfs/dbraw/zinc/69/20/76/286692076.db2.gz QEFFNTGEHBHPQQ-RYUDHWBXSA-N 0 0 270.350 0.558 40 0 CCABRN C[C@@H]1CN1C(=O)OCCOCCOC(=O)N1C[C@H]1C ZINC000004726864 170006674 /nfs/dbraw/zinc/00/66/74/170006674.db2.gz SPMJQNSNCJNFFL-UZXYAUHMSA-N 0 0 272.301 0.684 40 0 CCABRN NC(=O)CSc1nnc(-c2cccc(C(N)=S)c2)o1 ZINC000004968326 170046571 /nfs/dbraw/zinc/04/65/71/170046571.db2.gz BOHNMOGRMOSMTK-UHFFFAOYSA-N 0 0 294.361 0.948 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccccc2F)C1=O ZINC000005006566 170054278 /nfs/dbraw/zinc/05/42/78/170054278.db2.gz LOLOCCLUMFOEOY-UXBLZVDNSA-N 0 0 278.239 0.891 40 0 CCABRN CN1C=Nc2c(ncn2[C@H]2CC[C@H](CO)O2)[C@@H]1O ZINC000005883803 170149783 /nfs/dbraw/zinc/14/97/83/170149783.db2.gz YWTQNDFEJJIOOG-XLDPMVHQSA-N 0 0 252.274 0.149 40 0 CCABRN Cc1sc(C(N)=O)cc1S(=O)(=O)N1CCCC1 ZINC000006679665 170226024 /nfs/dbraw/zinc/22/60/24/170226024.db2.gz WDJOFLGIZJZIBK-UHFFFAOYSA-N 0 0 274.367 0.940 40 0 CCABRN COCCCNC(=O)C(=O)NCc1ccc(F)cc1 ZINC000009912064 170390073 /nfs/dbraw/zinc/39/00/73/170390073.db2.gz STOQTPXMXYVAGJ-UHFFFAOYSA-N 0 0 268.288 0.595 40 0 CCABRN CC(C)(C)OC(=O)[C@H](O)[C@H](O)C(=O)OC(C)(C)C ZINC000014720531 170643056 /nfs/dbraw/zinc/64/30/56/170643056.db2.gz ITWOKJQQGHCDBL-OCAPTIKFSA-N 0 0 262.302 0.392 40 0 CCABRN Cc1cc(CNC(=S)NC(=O)c2ccnn2C)n(C)n1 ZINC000017022922 170721963 /nfs/dbraw/zinc/72/19/63/170721963.db2.gz NVBNVTJATYSBCC-UHFFFAOYSA-N 0 0 292.368 0.267 40 0 CCABRN CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C)CC1 ZINC000019500624 170815186 /nfs/dbraw/zinc/81/51/86/170815186.db2.gz JRXNPQAWVXIFLK-STQMWFEESA-N 0 0 294.403 0.551 40 0 CCABRN COc1ccc(NC(=O)CN2CCOCC2)c(N)c1 ZINC000020129967 171019191 /nfs/dbraw/zinc/01/91/91/171019191.db2.gz JQKFMPYKIOHWJT-UHFFFAOYSA-N 0 0 265.313 0.548 40 0 CCABRN Cc1nnc(SCC(=O)Nc2ccccn2)n1N ZINC000020842301 171275508 /nfs/dbraw/zinc/27/55/08/171275508.db2.gz ZEJCSFHZMUWSHM-UHFFFAOYSA-N 0 0 264.314 0.426 40 0 CCABRN COC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)C(C)=O ZINC000022002264 171348163 /nfs/dbraw/zinc/34/81/63/171348163.db2.gz IFVZJAWLFZULFV-NSHDSACASA-N 0 0 275.260 0.661 40 0 CCABRN Cn1cc(C(=O)NCCCO)c(=O)c2cc(F)ccc21 ZINC000022236157 171380476 /nfs/dbraw/zinc/38/04/76/171380476.db2.gz KOAAOQDIJJJGQJ-UHFFFAOYSA-N 0 0 278.283 0.790 40 0 CCABRN CNC(=O)CN(c1ccccc1F)S(C)(=O)=O ZINC000022273511 171383449 /nfs/dbraw/zinc/38/34/49/171383449.db2.gz DZAKBDLZYHESJW-UHFFFAOYSA-N 0 0 260.290 0.338 40 0 CCABRN COCCOC(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040168999 174199624 /nfs/dbraw/zinc/19/96/24/174199624.db2.gz PJPZEJIQFSAGQC-SECBINFHSA-N 0 0 267.372 0.101 40 0 CCABRN CC(C)S(=O)(=O)NC1=NCN(C2CCCCC2)CN1 ZINC000040387309 174251811 /nfs/dbraw/zinc/25/18/11/174251811.db2.gz FPXXWEXZXDNWCW-UHFFFAOYSA-N 0 0 288.417 0.823 40 0 CCABRN CCCCn1nnc(N2C[C@H](C(=O)OCC)CC2=O)n1 ZINC000045888031 175385162 /nfs/dbraw/zinc/38/51/62/175385162.db2.gz GFCVIUJRHXMAOI-SECBINFHSA-N 0 0 281.316 0.389 40 0 CCABRN COC(=O)[C@H]1CC(=O)N(c2ccc(OC)c(N)c2)C1 ZINC000045952990 175388832 /nfs/dbraw/zinc/38/88/32/175388832.db2.gz NACCMWIVWPEEQU-QMMMGPOBSA-N 0 0 264.281 0.803 40 0 CCABRN COc1ccc([C@H]([NH3+])[C@@](C)(C(N)=O)C(=O)[O-])cc1OC ZINC000071613727 176233056 /nfs/dbraw/zinc/23/30/56/176233056.db2.gz HCQZADCBLHCTML-GWCFXTLKSA-N 0 0 282.296 0.280 40 0 CCABRN COCC(=O)N[C@@H]1CCCN(c2ncccn2)CC1 ZINC000072351153 176374209 /nfs/dbraw/zinc/37/42/09/176374209.db2.gz YGEAUJOPMBPXQW-LLVKDONJSA-N 0 0 264.329 0.598 40 0 CCABRN COc1ccccc1[C@@H]1CN(C(=O)CO)CCN1C(C)=O ZINC000072366625 176381995 /nfs/dbraw/zinc/38/19/95/176381995.db2.gz NGKPBFMCZSSMFB-ZDUSSCGKSA-N 0 0 292.335 0.419 40 0 CCABRN CNC(=O)[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072368506 176383828 /nfs/dbraw/zinc/38/38/28/176383828.db2.gz NHVYAGHEHGQJNN-SECBINFHSA-N 0 0 250.302 0.018 40 0 CCABRN Cn1nc(C2CN(C(=O)c3cccnc3)C2)c2nccnc21 ZINC000072385217 176389334 /nfs/dbraw/zinc/38/93/34/176389334.db2.gz YQGTZFHWTMSBJW-UHFFFAOYSA-N 0 0 294.318 0.998 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(NCCO)n2)C1 ZINC000072386583 176391968 /nfs/dbraw/zinc/39/19/68/176391968.db2.gz WYNYRSKMKMIOFD-UHFFFAOYSA-N 0 0 250.302 0.135 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n(CC(=O)N(C)C)n2)s1 ZINC000072398246 176396302 /nfs/dbraw/zinc/39/63/02/176396302.db2.gz FJSGZGMQOUNFET-UHFFFAOYSA-N 0 0 292.364 0.951 40 0 CCABRN COCCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2 ZINC000078403772 177338240 /nfs/dbraw/zinc/33/82/40/177338240.db2.gz SQAHOECERKFNJU-SECBINFHSA-N 0 0 270.354 0.968 40 0 CCABRN CC(C)CNS(=O)(=O)c1ccc(OCC(N)=O)cc1 ZINC000409201548 261148278 /nfs/dbraw/zinc/14/82/78/261148278.db2.gz WGXGQMPUCIKAER-UHFFFAOYSA-N 0 0 286.353 0.485 40 0 CCABRN COCCNC(=O)c1ccccc1N(C)S(C)(=O)=O ZINC000008091331 261387113 /nfs/dbraw/zinc/38/71/13/261387113.db2.gz XNQKWFNUZWOFHT-UHFFFAOYSA-N 0 0 286.353 0.459 40 0 CCABRN CN(C)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000059501715 262390286 /nfs/dbraw/zinc/39/02/86/262390286.db2.gz OVHOVKOBDVRSJW-UHFFFAOYSA-N 0 0 282.321 0.590 40 0 CCABRN CS(=O)(=O)c1cnc(N)nc1-c1cccc(N)c1 ZINC000096533053 265371832 /nfs/dbraw/zinc/37/18/32/265371832.db2.gz UOVFADPXKNDQTI-UHFFFAOYSA-N 0 0 264.310 0.712 40 0 CCABRN CC(=O)OC[C@@H]1CN2C[C@@]1(c1ccccc1)C(=O)NC2=O ZINC000001563812 277093474 /nfs/dbraw/zinc/09/34/74/277093474.db2.gz MDPLXPKSWGWVRB-WFASDCNBSA-N 0 0 288.303 0.669 40 0 CCABRN CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)CNC2=O ZINC000095951375 277181824 /nfs/dbraw/zinc/18/18/24/277181824.db2.gz FKAMVNGBVMQFEV-JTQLQIEISA-N 0 0 284.356 0.885 40 0 CCABRN COC(=O)c1cc(-n2cnnc2)cc(-n2cnnc2)c1 ZINC000070461765 277418637 /nfs/dbraw/zinc/41/86/37/277418637.db2.gz RZLDURZOLYUHFB-UHFFFAOYSA-N 0 0 270.252 0.635 40 0 CCABRN CC(=O)O[C@@H]1[C@H](C)O[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000033358754 278221304 /nfs/dbraw/zinc/22/13/04/278221304.db2.gz NXEJETQVUQAKTO-SFXJNKTRSA-N 0 0 260.242 0.158 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)[C@H]1CCCO1)CC2 ZINC000096083924 279176730 /nfs/dbraw/zinc/17/67/30/279176730.db2.gz FWMFVUYUJKTXKB-CYBMUJFWSA-N 0 0 261.325 0.891 40 0 CCABRN CCOCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 ZINC000257329924 279673507 /nfs/dbraw/zinc/67/35/07/279673507.db2.gz XMAQYNPOXJLQNE-GHMZBOCLSA-N 0 0 292.326 0.326 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(CO)CO ZINC000218026665 280029148 /nfs/dbraw/zinc/02/91/48/280029148.db2.gz QEFFNTGEHBHPQQ-NWDGAFQWSA-N 0 0 270.350 0.558 40 0 CCABRN CCS[C@H]1[C@@H](O)[C@@H](n2cnc3cncnc32)O[C@H]1CO ZINC000005743127 280061013 /nfs/dbraw/zinc/06/10/13/280061013.db2.gz LPTIJKYPZLHPJZ-XNDJQWLSSA-N 0 0 296.352 0.199 40 0 CCABRN CN(C)C(=O)[C@H]1CCC[C@]12CCN(S(C)(=O)=O)C2 ZINC000108528266 289023255 /nfs/dbraw/zinc/02/32/55/289023255.db2.gz WDTZBWGEAZOYQA-ZYHUDNBSSA-N 0 0 274.386 0.526 40 0 CCABRN CN1CCN(C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1 ZINC000020481507 290028238 /nfs/dbraw/zinc/02/82/38/290028238.db2.gz ZKEJRROGUJNZQC-CABCVRRESA-N 0 0 280.368 0.882 40 0 CCABRN Cn1c2ccc(/C=C3/NC(=O)N(C)C3=O)cc2n(C)c1=O ZINC000409190437 294179315 /nfs/dbraw/zinc/17/93/15/294179315.db2.gz NGICIGQBDSCSKU-RMKNXTFCSA-N 0 0 286.291 0.400 40 0 CCABRN Cn1c2ccccc2c2c(c1=O)C[C@@H](O)[C@@](C)(CO)O2 ZINC000004038092 294188796 /nfs/dbraw/zinc/18/87/96/294188796.db2.gz UTACRIJPENVRBM-IUODEOHRSA-N 0 0 275.304 0.585 40 0 biogenic CCABRN COc1cc2c(cc1[C@H]1CC(=O)N=C3N=CNN31)OCO2 ZINC000409379063 295043531 /nfs/dbraw/zinc/04/35/31/295043531.db2.gz UZDJIXUPEBTMFB-MRVPVSSYSA-N 0 0 288.263 0.600 40 0 CCABRN O=C(CCOC1CCOCC1)N1CCOC[C@@]12CCOC2 ZINC000328699921 295476264 /nfs/dbraw/zinc/47/62/64/295476264.db2.gz IJSPXKVZOULMPX-HNNXBMFYSA-N 0 0 299.367 0.590 40 0 CCABRN Cc1ccnc([C@H]2COCCN2S(C)(=O)=O)n1 ZINC000257200561 302282940 /nfs/dbraw/zinc/28/29/40/302282940.db2.gz ADUIDNQYHXDPMR-SECBINFHSA-N 0 0 257.315 0.118 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)c1ccnn1C ZINC000257217288 302330106 /nfs/dbraw/zinc/33/01/06/302330106.db2.gz CYJHJYXOULZTEB-LLVKDONJSA-N 0 0 275.312 0.665 40 0 CCABRN Cn1c(=O)c2c(n(C)c1=O)Nc1ccccc1[S@](=O)C2 ZINC000005393053 302892818 /nfs/dbraw/zinc/89/28/18/302892818.db2.gz NNLHJGLRZVDLKG-FQEVSTJZSA-N 0 0 291.332 0.449 40 0 CCABRN COCCCNC(=O)c1c(N)cnn1CC(F)F ZINC000685936142 570388440 /nfs/dbraw/zinc/38/84/40/570388440.db2.gz HAPTYGMMTZDXCT-UHFFFAOYSA-N 0 0 262.260 0.497 40 0 CCABRN Cc1ccccc1CNC(=O)C(=O)NC[C@@H](C)O ZINC000408708279 230408054 /nfs/dbraw/zinc/40/80/54/230408054.db2.gz XEFHXJBEEPQWHM-SNVBAGLBSA-N 0 0 250.298 0.108 40 0 CCABRN COc1ccc([C@H](N)c2nc(Cn3cncn3)n[nH]2)cc1 ZINC000095533688 185006748 /nfs/dbraw/zinc/00/67/48/185006748.db2.gz QGCXKEDBPWPQEK-LBPRGKRZSA-N 0 0 285.311 0.501 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(c3nnc(C)s3)C[C@H]2O1 ZINC000096042748 185070410 /nfs/dbraw/zinc/07/04/10/185070410.db2.gz XGKFRPCYGHUUQQ-IVZWLZJFSA-N 0 0 282.369 0.576 40 0 CCABRN Cn1cc2c(n1)[C@H](CNC(=O)c1cccn1C)OCC2 ZINC000096044273 185071925 /nfs/dbraw/zinc/07/19/25/185071925.db2.gz VNMKOGZBBCXFBI-LBPRGKRZSA-N 0 0 274.324 0.802 40 0 CCABRN COCC(=O)N1CC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1 ZINC000096047758 185072271 /nfs/dbraw/zinc/07/22/71/185072271.db2.gz LSUXQVUWSFIVTA-RISCZKNCSA-N 0 0 292.339 0.295 40 0 CCABRN Cc1cc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)no1 ZINC000096063961 185084124 /nfs/dbraw/zinc/08/41/24/185084124.db2.gz ARCWGFKXMOPAEL-MNOVXSKESA-N 0 0 299.352 0.231 40 0 CCABRN CC(=O)NCC(=O)N1CC2(C1)CCN(c1ccccc1)C2 ZINC000096070837 185087343 /nfs/dbraw/zinc/08/73/43/185087343.db2.gz KTYYIMFVELSVHQ-UHFFFAOYSA-N 0 0 287.363 0.861 40 0 CCABRN CNC(=O)C1=NO[C@@]2(CCN(Cc3cccnc3)C2)C1 ZINC000096074487 185088456 /nfs/dbraw/zinc/08/84/56/185088456.db2.gz WBGXBJOFICTSGI-AWEZNQCLSA-N 0 0 274.324 0.548 40 0 CCABRN Cn1ccc(C(=O)N2C[C@@H]3[C@H](C2)OCCN3CC2CC2)n1 ZINC000096081693 185091238 /nfs/dbraw/zinc/09/12/38/185091238.db2.gz BDTJJSFDROEYQL-KGLIPLIRSA-N 0 0 290.367 0.355 40 0 CCABRN O=C(C1CCC1)N1C[C@@H]2[C@H](C1)OCCN2c1ncccn1 ZINC000096081776 349617726 /nfs/dbraw/zinc/61/77/26/349617726.db2.gz ROHYHUWCNDARQK-OLZOCXBDSA-N 0 0 288.351 0.693 40 0 CCABRN COc1ccc(CN2C(=O)C3=C(C)NN[C@H]3C2=O)cc1 ZINC000100950041 349660717 /nfs/dbraw/zinc/66/07/17/349660717.db2.gz VROMSUKUYRSOCA-VXGBXAGGSA-N 0 0 273.292 0.528 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NCc1cccc(OC)c1 ZINC000009991865 529510720 /nfs/dbraw/zinc/51/07/20/529510720.db2.gz ZFXMDZKOOMYUFJ-NSHDSACASA-N 0 0 280.324 0.199 40 0 CCABRN CCOc1cccc(N2CCN(CC(=O)NC)CC2)n1 ZINC000106936448 349736163 /nfs/dbraw/zinc/73/61/63/349736163.db2.gz DUJOGCOHIFIKGE-UHFFFAOYSA-N 0 0 278.356 0.348 40 0 CCABRN O=C(Cc1c[nH]c2ccccc12)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468488 179073007 /nfs/dbraw/zinc/07/30/07/179073007.db2.gz YIULDQHCSIOHLO-LALPHHSUSA-N 0 0 288.347 0.958 40 0 CCABRN Cc1ccccc1OCC(=O)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468937 179073867 /nfs/dbraw/zinc/07/38/67/179073867.db2.gz RNERBWLWCSSCBW-YNEHKIRRSA-N 0 0 279.336 0.622 40 0 CCABRN COc1ccccc1C(=O)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468645 179074144 /nfs/dbraw/zinc/07/41/44/179074144.db2.gz PVJLLNZYCYYVSV-HOSYDEDBSA-N 0 0 265.309 0.557 40 0 CCABRN Cc1ccc(OCC(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)cc1 ZINC000085468949 179074180 /nfs/dbraw/zinc/07/41/80/179074180.db2.gz OTSFWMIAKGBISC-OUCADQQQSA-N 0 0 279.336 0.622 40 0 CCABRN CCCc1nnsc1C(=O)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085469344 179074429 /nfs/dbraw/zinc/07/44/29/179074429.db2.gz SJRDTTGFBIRUOX-QXFUBDJGSA-N 0 0 285.369 0.352 40 0 CCABRN Cc1cccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1 ZINC000120175299 349972568 /nfs/dbraw/zinc/97/25/68/349972568.db2.gz KLPZAQXFRXNNHN-CYBMUJFWSA-N 0 0 295.408 0.699 40 0 CCABRN CCCC(=O)N([C@H](C)C(=O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000032641308 282559938 /nfs/dbraw/zinc/55/99/38/282559938.db2.gz GBKGIDYJKWQGTM-NXEZZACHSA-N 0 0 291.369 0.364 40 0 CCABRN CN1C(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1=O ZINC000001576461 347957232 /nfs/dbraw/zinc/95/72/32/347957232.db2.gz ZECOXEFEVWPVJI-JQWIXIFHSA-N 0 0 286.287 0.177 40 0 CCABRN COC(=O)[C@]12C=C[C@H](C1)n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000001669171 347959981 /nfs/dbraw/zinc/95/99/81/347959981.db2.gz RUNSTSIGRXNREW-ABAIWWIYSA-N 0 0 299.286 0.184 40 0 CCABRN O=C([O-])CCC[NH2+][C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000002500959 347967996 /nfs/dbraw/zinc/96/79/96/347967996.db2.gz QPIUDLYFSDPRBN-NSHDSACASA-N 0 0 276.292 0.773 40 0 CCABRN Cc1c(NC(=O)c2nc3ncccn3n2)cnn1C ZINC000002808613 347973119 /nfs/dbraw/zinc/97/31/19/347973119.db2.gz QEHKUHQYVBIYNI-UHFFFAOYSA-N 0 0 257.257 0.419 40 0 CCABRN COCCN1C[C@H](c2cc(=O)[nH]c(NC(C)C)n2)CC1=O ZINC000019450230 348063114 /nfs/dbraw/zinc/06/31/14/348063114.db2.gz JQTLLKRUOXFESP-SNVBAGLBSA-N 0 0 294.355 0.553 40 0 CCABRN CCc1c(C)nn(C)c1NC(=O)c1cccn2nnnc12 ZINC000019521739 348064425 /nfs/dbraw/zinc/06/44/25/348064425.db2.gz HESNNFMONNVPLD-UHFFFAOYSA-N 0 0 285.311 0.981 40 0 CCABRN CNC(=O)[C@@H]1CCN(C(=O)Cn2nc(C)cc2C)C1 ZINC000019747973 348068946 /nfs/dbraw/zinc/06/89/46/348068946.db2.gz QYRHCCOPTCHNPM-LLVKDONJSA-N 0 0 264.329 0.094 40 0 CCABRN NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000019930424 348074115 /nfs/dbraw/zinc/07/41/15/348074115.db2.gz HKUZKQWYCLGKHH-UHFFFAOYSA-N 0 0 268.338 0.545 40 0 CCABRN COC(=O)CC[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@@H]1O ZINC000015262972 348039328 /nfs/dbraw/zinc/03/93/28/348039328.db2.gz RUDVTXZKYPJLFH-GHYVTOPFSA-N 0 0 266.293 0.802 40 0 in-vitro CCABRN NC(=O)CSCCCCCCSCC(N)=O ZINC000016136323 348044296 /nfs/dbraw/zinc/04/42/96/348044296.db2.gz HFWXXNJRHJCLIU-UHFFFAOYSA-N 0 0 264.416 0.984 40 0 CCABRN COc1cc(/C=C2/NC(=S)NC2=O)ccc1O ZINC000016195988 348044780 /nfs/dbraw/zinc/04/47/80/348044780.db2.gz KLXSKUUJNRMADB-QPJJXVBHSA-N 0 0 250.279 0.746 40 0 CCABRN COCCCOC(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000016940664 348050885 /nfs/dbraw/zinc/05/08/85/348050885.db2.gz CWNZICFFUYCKTA-VIFPVBQESA-N 0 0 262.306 0.331 40 0 CCABRN [NH3+][C@H](CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000018077832 348056330 /nfs/dbraw/zinc/05/63/30/348056330.db2.gz YUSIKYGFPXZCTH-NXEZZACHSA-N 0 0 294.332 0.464 40 0 CCABRN C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCC1 ZINC000033685185 348147392 /nfs/dbraw/zinc/14/73/92/348147392.db2.gz SCGQYIDMRCSMNO-LLVKDONJSA-N 0 0 282.365 0.976 40 0 CCABRN CCOC(=O)/C=C1\C(=O)O[C@H]2[C@@H]1O[C@H]1OC(C)(C)O[C@@H]12 ZINC000033938201 348148301 /nfs/dbraw/zinc/14/83/01/348148301.db2.gz YUHYWSBJVSCCJM-ULRMERMQSA-N 0 0 284.264 0.278 40 0 CCABRN CC(C)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[P@@](=O)([O-])O ZINC000031961037 348129741 /nfs/dbraw/zinc/12/97/41/348129741.db2.gz HUHDULZLKAWOOG-CBAPKCEASA-N 0 0 250.235 0.014 40 0 CCABRN COC(=O)CCN1CCN(c2ccnc(Cl)n2)CC1 ZINC000038579646 348228178 /nfs/dbraw/zinc/22/81/78/348228178.db2.gz VFHYSWVBIDYWPA-UHFFFAOYSA-N 0 0 284.747 0.815 40 0 CCABRN CC(=O)N1CCC[C@@]2(C1)CN(C(=O)[C@H]1CCCO1)CCO2 ZINC000063527715 348687524 /nfs/dbraw/zinc/68/75/24/348687524.db2.gz GATRCBHPOVCPCS-UKRRQHHQSA-N 0 0 296.367 0.405 40 0 CCABRN OCc1cc(CC2(NCc3cccnc3)COC2)no1 ZINC000067898078 348789103 /nfs/dbraw/zinc/78/91/03/348789103.db2.gz FDFWACYXPQYFQQ-UHFFFAOYSA-N 0 0 275.308 0.663 40 0 biogenic,in-vitro CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@H](C)N(C)[C@H]1C ZINC000255004041 352540059 /nfs/dbraw/zinc/54/00/59/352540059.db2.gz LAYGCYSGPGGRFL-XWLWVQCSSA-N 0 0 285.340 0.637 40 0 CCABRN CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)O1 ZINC000075629602 349042596 /nfs/dbraw/zinc/04/25/96/349042596.db2.gz MJDHNUNTWAOQPO-AXFHLTTASA-N 0 0 260.242 0.159 40 0 CCABRN COC(=O)c1c[nH]nc1I ZINC000082046845 349290236 /nfs/dbraw/zinc/29/02/36/349290236.db2.gz OAQLNZCSEWCVLQ-UHFFFAOYSA-N 0 0 252.011 0.801 40 0 CCABRN NS(=O)(=O)CC1CCN(c2ncccc2F)CC1 ZINC000084486549 349322115 /nfs/dbraw/zinc/32/21/15/349322115.db2.gz FCLBLZLDNNRIMQ-UHFFFAOYSA-N 0 0 273.333 0.726 40 0 CCABRN O=C([C@@H]1CCOC1)N1CCC2(CCC(=O)NC2)CC1 ZINC000108527857 186220634 /nfs/dbraw/zinc/22/06/34/186220634.db2.gz MYNLLJNABDMDMJ-LLVKDONJSA-N 0 0 266.341 0.542 40 0 CCABRN CSCC(=O)N1CC[C@@H]2OCCN(C(C)=O)[C@H]2C1 ZINC000108526307 186220866 /nfs/dbraw/zinc/22/08/66/186220866.db2.gz ZJSQCTYHNDSSHH-QWRGUYRKSA-N 0 0 272.370 0.198 40 0 CCABRN C[C@H]1C[C@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108527261 186221000 /nfs/dbraw/zinc/22/10/00/186221000.db2.gz VFQSSQISXHZSIX-MSLYCWSTSA-N 0 0 286.397 0.573 40 0 CCABRN C[C@H]1OCC[C@H]1[S@](=O)CC(=O)NCc1ccco1 ZINC000110693029 186312876 /nfs/dbraw/zinc/31/28/76/186312876.db2.gz FQXFYNSKGRWLJH-RRAIRTEYSA-N 0 0 271.338 0.822 40 0 CCABRN O=CN(Cc1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1 ZINC000217391282 351947678 /nfs/dbraw/zinc/94/76/78/351947678.db2.gz KIQBXZNYUISXGC-LLVKDONJSA-N 0 0 297.332 0.561 40 0 CCABRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1SC ZINC000217360625 351946649 /nfs/dbraw/zinc/94/66/49/351946649.db2.gz WSOXUCRZIWSQLU-BQBZGAKWSA-N 0 0 253.345 0.261 40 0 CCABRN CCC(=O)N([C@@H]1CCS(=O)(=O)C1)C(C)(C)CO ZINC000217347021 351946701 /nfs/dbraw/zinc/94/67/01/351946701.db2.gz JOBMHRGOQYCQJI-SECBINFHSA-N 0 0 263.359 0.183 40 0 CCABRN COCCNC(=O)c1cc(N)ccc1N1CCOCC1 ZINC000225486637 352007056 /nfs/dbraw/zinc/00/70/56/352007056.db2.gz UXNMXRGEGIFEMM-UHFFFAOYSA-N 0 0 279.340 0.482 40 0 CCABRN CCOC(=O)Cc1nc(CCCOC)cc(=O)[nH]1 ZINC000217786802 351951550 /nfs/dbraw/zinc/95/15/50/351951550.db2.gz GGRLZUSLSIVWMP-UHFFFAOYSA-N 0 0 254.286 0.867 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CO)CO ZINC000218425963 351958135 /nfs/dbraw/zinc/95/81/35/351958135.db2.gz SSMZIZACGJUPQF-VXGBXAGGSA-N 0 0 288.340 0.697 40 0 CCABRN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])C(=O)[O-])cc1 ZINC000218540074 351959916 /nfs/dbraw/zinc/95/99/16/351959916.db2.gz JCGXZSDWZYIQHX-SCRDCRAPSA-N 0 0 297.376 0.789 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218595477 351959987 /nfs/dbraw/zinc/95/99/87/351959987.db2.gz PHVWBXUKFDLYLZ-QXEWZRGKSA-N 0 0 273.285 0.118 40 0 CCABRN CCCC(=O)NCc1ccnc(N2CCOCC2)n1 ZINC000224214850 351997125 /nfs/dbraw/zinc/99/71/25/351997125.db2.gz NSNHDMZNCPEIRD-UHFFFAOYSA-N 0 0 264.329 0.730 40 0 CCABRN O=C(CN1C(=O)CNC1=O)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000257232079 352551813 /nfs/dbraw/zinc/55/18/13/352551813.db2.gz GJIJZBDGFIADPJ-SNVBAGLBSA-N 0 0 291.311 0.015 40 0 CCABRN Cc1c[nH]nc1C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000257248429 352551994 /nfs/dbraw/zinc/55/19/94/352551994.db2.gz JDRLZJMAOFYMES-JTQLQIEISA-N 0 0 257.359 0.932 40 0 CCABRN CC(=O)NC[C@H]1CN(c2ccnc3ccncc32)CCO1 ZINC000267986207 352801625 /nfs/dbraw/zinc/80/16/25/352801625.db2.gz QEDIVTLLYYGUPQ-LBPRGKRZSA-N 0 0 286.335 0.971 40 0 CCABRN CC(C)CC(=O)NCc1cc(=O)n2c(n1)CNCCC2 ZINC000306128962 354172946 /nfs/dbraw/zinc/17/29/46/354172946.db2.gz HPKTXVNGQLIDBU-UHFFFAOYSA-N 0 0 278.356 0.399 40 0 CCABRN CC(C)Nc1cc(-c2ccncc2)nc(N[C@@H](C)CO)n1 ZINC000329069445 354252175 /nfs/dbraw/zinc/25/21/75/354252175.db2.gz YYBWHWZRRNGZKD-NSHDSACASA-N 0 0 287.367 0.995 40 0 CCABRN CN1C[C@H](C(=O)N[C@H]2CCCc3c2cnn3C)CC1=O ZINC000047491170 283231398 /nfs/dbraw/zinc/23/13/98/283231398.db2.gz AOYYPXHGNWWWNR-KOLCDFICSA-N 0 0 276.340 0.392 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NC1CCCCC1 ZINC000175673972 188961592 /nfs/dbraw/zinc/96/15/92/188961592.db2.gz AUNJNCBNLGQMLX-UHFFFAOYSA-N 0 0 262.375 0.717 40 0 CCABRN CCO[C@@H]1Cn2cccc2CN(C(=O)COC)C1 ZINC000575403191 359042788 /nfs/dbraw/zinc/04/27/88/359042788.db2.gz FLNRXILWNOASFZ-GFCCVEGCSA-N 0 0 252.314 0.882 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 ZINC000575405472 359043919 /nfs/dbraw/zinc/04/39/19/359043919.db2.gz SRIOIFQMWGQMGN-WQAKAFBOSA-N 0 0 288.351 0.701 40 0 CCABRN CCOCC(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575406585 359043920 /nfs/dbraw/zinc/04/39/20/359043920.db2.gz YSKRBAWGVIVOAJ-JHJVBQTASA-N 0 0 296.367 0.119 40 0 CCABRN CN1C[C@@H](CO)CC12CN(C(=O)[C@@H]1CCCS1)C2 ZINC000585093770 359245938 /nfs/dbraw/zinc/24/59/38/359245938.db2.gz FAMQIXYKJSGHSV-QWRGUYRKSA-N 0 0 270.398 0.407 40 0 CCABRN Cn1nccc1C(=O)N1CC[C@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000585107627 359248755 /nfs/dbraw/zinc/24/87/55/359248755.db2.gz ATUKFCWAZDPLLF-AAEUAGOBSA-N 0 0 288.351 0.646 40 0 CCABRN CNC(=O)[C@H]1COC2(CN(C(C)C)C2)CN1CC1CC1 ZINC000585109204 359248853 /nfs/dbraw/zinc/24/88/53/359248853.db2.gz CWGKWGREUNTIRP-CYBMUJFWSA-N 0 0 281.400 0.306 40 0 CCABRN CC(C)N1C[C@@]2(CC1=O)COCCN(c1cnccn1)C2 ZINC000585104814 359249088 /nfs/dbraw/zinc/24/90/88/359249088.db2.gz ULHFIIRSDVFIKI-HNNXBMFYSA-N 0 0 290.367 0.940 40 0 CCABRN CO[C@@H]1COC[C@@H](CNC(=O)c2cncc(C)c2)[C@@H]1O ZINC000585285479 359260754 /nfs/dbraw/zinc/26/07/54/359260754.db2.gz DRDLDFAPUIKUAT-UPJWGTAASA-N 0 0 280.324 0.142 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)C=Cc2c[nH]cn2)[C@@H]1OC ZINC000585288357 359261732 /nfs/dbraw/zinc/26/17/32/359261732.db2.gz XBWWLFSDFNIPGQ-TUAJAWCASA-N 0 0 295.339 0.310 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc(=O)[nH]c2)[C@@H]1OC ZINC000585287988 359262372 /nfs/dbraw/zinc/26/23/72/359262372.db2.gz KVZKWRNWGNVDTP-WZRBSPASSA-N 0 0 296.323 0.288 40 0 CCABRN CC[N@@H+]1CCC[C@H](CNS(=O)(=O)C[C@H]2CCOC2)C1 ZINC000329306625 202274175 /nfs/dbraw/zinc/27/41/75/202274175.db2.gz XZKVYRLRMMSKIF-OLZOCXBDSA-N 0 0 290.429 0.674 40 0 CCABRN COc1ccc([C@H]2CN(CC(N)=O)CCN2C)cc1 ZINC000257200614 190010498 /nfs/dbraw/zinc/01/04/98/190010498.db2.gz AEBOKBAXSNOVEF-CYBMUJFWSA-N 0 0 263.341 0.469 40 0 CCABRN O=C(Cc1cccs1)N1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000257201301 190010580 /nfs/dbraw/zinc/01/05/80/190010580.db2.gz AHBWVAUKPGITCY-UWVGGRQHSA-N 0 0 266.322 0.016 40 0 CCABRN CC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](O)[C@@H]1O ZINC000257202023 190010587 /nfs/dbraw/zinc/01/05/87/190010587.db2.gz AKDVXTDTWAKUOO-AAVRWANBSA-N 0 0 265.309 0.454 40 0 CCABRN Cn1cncc1CN1CCOC[C@@H](Cc2ccncn2)C1 ZINC000257209897 190011911 /nfs/dbraw/zinc/01/19/11/190011911.db2.gz BSINVCSJMZEHRX-ZDUSSCGKSA-N 0 0 287.367 0.901 40 0 CCABRN COc1cc(CN2C[C@@H](O)[C@H](NC(C)=O)C2)cc(OC)c1 ZINC000257213548 190012746 /nfs/dbraw/zinc/01/27/46/190012746.db2.gz CIAYDKYHOROWQV-HUUCEWRRSA-N 0 0 294.351 0.385 40 0 CCABRN O=C(CN1CCC[C@@H](c2ccnc(=O)[nH]2)C1)N1CCCC1 ZINC000257227004 190015742 /nfs/dbraw/zinc/01/57/42/190015742.db2.gz FNFAXVLSDKGXNU-GFCCVEGCSA-N 0 0 290.367 0.984 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)c2cccnc2C)CC[C@@H]1O ZINC000257252932 190020929 /nfs/dbraw/zinc/02/09/29/190020929.db2.gz JWTDFEQYJHBIIV-KBPBESRZSA-N 0 0 291.351 0.492 40 0 CCABRN NC(=O)CN1C[C@@H](c2ccccc2)[C@]2(C1)CCCC(=O)N2 ZINC000257236562 190017931 /nfs/dbraw/zinc/01/79/31/190017931.db2.gz HCSPBBTUFNGRJZ-XJKSGUPXSA-N 0 0 287.363 0.610 40 0 CCABRN O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)c1ccnnc1 ZINC000257237001 190018152 /nfs/dbraw/zinc/01/81/52/190018152.db2.gz HEUIVNCHNLAIRE-JHJVBQTASA-N 0 0 287.323 0.558 40 0 CCABRN Cc1c[nH]nc1[C@H]1COCCN1C(=O)Cn1cccn1 ZINC000257250322 190019937 /nfs/dbraw/zinc/01/99/37/190019937.db2.gz JMBAWYQDBJWXLT-LLVKDONJSA-N 0 0 275.312 0.515 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2cnc(C3CC3)nc2)CCO1 ZINC000257250363 190020380 /nfs/dbraw/zinc/02/03/80/190020380.db2.gz JMFZBAYTIHFBHV-AWEZNQCLSA-N 0 0 290.323 0.070 40 0 CCABRN O=C(CCCn1ccnc1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257267791 190023466 /nfs/dbraw/zinc/02/34/66/190023466.db2.gz MITKNVMAXOSRRY-JSGCOSHPSA-N 0 0 279.340 0.416 40 0 CCABRN C[C@@]1(C(=O)Nc2cccnc2)CN(S(C)(=O)=O)CCO1 ZINC000257258497 190021570 /nfs/dbraw/zinc/02/15/70/190021570.db2.gz KUHCIJCSQZRNBW-LBPRGKRZSA-N 0 0 299.352 0.071 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)CCn2ccc(C)n2)[C@H]1O ZINC000257269323 190024239 /nfs/dbraw/zinc/02/42/39/190024239.db2.gz MPMLTWITISRRFH-YRGRVCCFSA-N 0 0 281.356 0.626 40 0 CCABRN Nc1cccc([C@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 ZINC000257278593 190025203 /nfs/dbraw/zinc/02/52/03/190025203.db2.gz OCWBIFOKLRXYAV-LLVKDONJSA-N 0 0 273.296 0.601 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257277143 190025404 /nfs/dbraw/zinc/02/54/04/190025404.db2.gz NWPRUFKWUZLVIF-SECBINFHSA-N 0 0 287.341 0.214 40 0 CCABRN Cc1ncc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257281587 190026509 /nfs/dbraw/zinc/02/65/09/190026509.db2.gz OPZYLALXIWMUCF-JSGCOSHPSA-N 0 0 277.324 0.541 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCn2ccc(C)n2)[C@H]1O ZINC000257313069 190031697 /nfs/dbraw/zinc/03/16/97/190031697.db2.gz UQWTWSFZJBJKAA-NQBHXWOUSA-N 0 0 267.329 0.236 40 0 CCABRN O=C(c1ccnnc1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257309949 190031712 /nfs/dbraw/zinc/03/17/12/190031712.db2.gz UDAKOCLKKABFRU-LLVKDONJSA-N 0 0 259.269 0.413 40 0 CCABRN COc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c(O)c1 ZINC000257296846 190028524 /nfs/dbraw/zinc/02/85/24/190028524.db2.gz REPFNLBKPWTGSG-CKYFFXLPSA-N 0 0 267.281 0.015 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)CCn1ccnc1 ZINC000257302012 190030199 /nfs/dbraw/zinc/03/01/99/190030199.db2.gz SAZGAKGNAPDVNY-LBPRGKRZSA-N 0 0 289.339 0.905 40 0 CCABRN Cn1cc(C(=O)N2CCO[C@H](c3cccc(N)n3)C2)cn1 ZINC000257303182 190030549 /nfs/dbraw/zinc/03/05/49/190030549.db2.gz SGDAAPQLLLLBSJ-LBPRGKRZSA-N 0 0 287.323 0.611 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cnn(C)c2)[C@H]1O ZINC000257308083 190031278 /nfs/dbraw/zinc/03/12/78/190031278.db2.gz TVIPKMWCWZPUIX-JHJVBQTASA-N 0 0 281.356 0.811 40 0 CCABRN CCn1cc(C(=O)N2CCO[C@](C)(C(=O)NC)C2)c(C)n1 ZINC000257311119 190032167 /nfs/dbraw/zinc/03/21/67/190032167.db2.gz UIBWASUMIBDTKB-AWEZNQCLSA-N 0 0 294.355 0.189 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)c2cncc(C)c2)[C@H]1O ZINC000257330340 190035043 /nfs/dbraw/zinc/03/50/43/190035043.db2.gz XNYOIZURDVDZBZ-IJLUTSLNSA-N 0 0 250.298 0.658 40 0 CCABRN O=C(CC1CCOCC1)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257336224 190036546 /nfs/dbraw/zinc/03/65/46/190036546.db2.gz YNPDTQFRYGOWCQ-NQBHXWOUSA-N 0 0 257.330 0.194 40 0 CCABRN COc1ccccc1C(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1 ZINC000257335546 190036715 /nfs/dbraw/zinc/03/67/15/190036715.db2.gz YKPWVGAADMBYGY-VXGBXAGGSA-N 0 0 278.308 0.017 40 0 CCABRN CC[NH+](CC)CCNC(=O)c1nn(C)cc1C(=O)[O-] ZINC000012397460 284634666 /nfs/dbraw/zinc/63/46/66/284634666.db2.gz MGYFLHFHKUOOIW-UHFFFAOYSA-N 0 0 268.317 0.190 40 0 CCABRN COCCN1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2C ZINC000096143002 285057032 /nfs/dbraw/zinc/05/70/32/285057032.db2.gz GTDLEHRITWUHBT-CQSZACIVSA-N 0 0 296.392 0.868 40 0 CCABRN COC[C@@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2 ZINC000248128550 285284081 /nfs/dbraw/zinc/28/40/81/285284081.db2.gz MMKCXICCYZEFCJ-LBPRGKRZSA-N 0 0 299.396 0.056 40 0 CCABRN COC[C@H](OC)[C@@H]1O[C@@H](OC)[C@@H](OC)[C@H]1OC ZINC000004829153 256800360 /nfs/dbraw/zinc/80/03/60/256800360.db2.gz MWCGWFVDFLEGFY-AJBSGBCOSA-N 0 0 250.291 0.049 40 0 CCABRN O=C(c1cccnc1)N1Cc2[nH]nc(COCCO)c2C1 ZINC000096260214 256837038 /nfs/dbraw/zinc/83/70/38/256837038.db2.gz CCOHHKCYROXZHS-UHFFFAOYSA-N 0 0 288.307 0.470 40 0 CCABRN CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O)O1 ZINC000003956913 388757804 /nfs/dbraw/zinc/75/78/04/388757804.db2.gz KEJGAYKWRDILTF-GENCIFFESA-N 0 0 260.286 0.375 40 0 in-vitro CCABRN Cc1ccc(/C=c2/sc3nc(=O)cnn3c2=O)cc1 ZINC000000138157 388752257 /nfs/dbraw/zinc/75/22/57/388752257.db2.gz ABFJLGKMCRJESA-UXBLZVDNSA-N 0 0 271.301 0.367 40 0 CCABRN CN(CCO)CC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000005043925 388761669 /nfs/dbraw/zinc/76/16/69/388761669.db2.gz HEEFXSROFRRPPN-UHFFFAOYSA-N 0 0 266.385 0.996 40 0 CCABRN COC(=O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1 ZINC000072207243 388959830 /nfs/dbraw/zinc/95/98/30/388959830.db2.gz AFGFTAZAWUYXOX-BDAKNGLRSA-N 0 0 253.279 0.864 40 0 CCABRN Cc1cc(N2CCO[C@H](c3cc(CO)[nH]n3)C2)ncn1 ZINC000072385514 388961245 /nfs/dbraw/zinc/96/12/45/388961245.db2.gz BVHKFJLTOACWMX-LBPRGKRZSA-N 0 0 275.312 0.578 40 0 CCABRN CCN1CCc2c(nc(NC(N)=S)[nH]c2=O)C1 ZINC000072415039 388962761 /nfs/dbraw/zinc/96/27/61/388962761.db2.gz FPVNMIQNXPCMOD-UHFFFAOYSA-N 0 0 253.331 0.216 40 0 CCABRN COC(=O)c1ccc(S(=O)(=O)N2CCC2)nc1 ZINC000070453854 388955423 /nfs/dbraw/zinc/95/54/23/388955423.db2.gz VWQBLLQDPIRIBX-UHFFFAOYSA-N 0 0 256.283 0.263 40 0 CCABRN C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2N1 ZINC000078404039 388989799 /nfs/dbraw/zinc/98/97/99/388989799.db2.gz UJDBETPOVITHRK-LLVKDONJSA-N 0 0 295.408 0.979 40 0 CCABRN Cn1ncc2c1[C@@H](COCC1CC1)CN(S(C)(=O)=O)C2 ZINC000096198323 389050498 /nfs/dbraw/zinc/05/04/98/389050498.db2.gz ACWGMJMWJFBQIZ-GFCCVEGCSA-N 0 0 299.396 0.706 40 0 CCABRN O=C(NCc1cnc2n1CCN([C@@H]1CCOC1)C2)C1CC1 ZINC000096201183 389051076 /nfs/dbraw/zinc/05/10/76/389051076.db2.gz SSHFTMQQEKCFJK-GFCCVEGCSA-N 0 0 290.367 0.514 40 0 CCABRN c1ncn(Cc2cnc3n2CCN(C[C@@H]2CCOC2)C3)n1 ZINC000096201154 389051779 /nfs/dbraw/zinc/05/17/79/389051779.db2.gz CRVFACQQGUIVLQ-LBPRGKRZSA-N 0 0 288.355 0.375 40 0 CCABRN O=C(C[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)N1CCC1 ZINC000096217001 389052647 /nfs/dbraw/zinc/05/26/47/389052647.db2.gz IDAJTJYWKSGGOH-YNEHKIRRSA-N 0 0 288.351 0.693 40 0 CCABRN CN1CCN(C)C2(CCN(C(=O)c3ccc[nH]3)CC2)C1=O ZINC000096230026 389055052 /nfs/dbraw/zinc/05/50/52/389055052.db2.gz BLQRRLQDGSDBBS-UHFFFAOYSA-N 0 0 290.367 0.393 40 0 CCABRN Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2ccc[nH]2)cn1 ZINC000096246003 389055968 /nfs/dbraw/zinc/05/59/68/389055968.db2.gz ZMVYMDCYUZKNKI-QWHCGFSZSA-N 0 0 299.334 0.768 40 0 CCABRN CC(C)CN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2C1=O ZINC000096245266 389056487 /nfs/dbraw/zinc/05/64/87/389056487.db2.gz GYWAIXXODOCGSH-NEPJUHHUSA-N 0 0 290.367 0.607 40 0 CCABRN CN(C)Cc1nnc2n1CCN(Cc1ccccn1)CC2 ZINC000096259863 389058087 /nfs/dbraw/zinc/05/80/87/389058087.db2.gz DBNHQXJDTDRUBZ-UHFFFAOYSA-N 0 0 286.383 0.793 40 0 CCABRN C[C@@H](O)[C@@](Cl)(Br)S(C)(=O)=O ZINC000096519789 389063386 /nfs/dbraw/zinc/06/33/86/389063386.db2.gz XOYSGRBZJBUIOS-DMTCNVIQSA-N 0 0 251.529 0.699 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1cccc(F)c1 ZINC000096521999 389064153 /nfs/dbraw/zinc/06/41/53/389064153.db2.gz NRMQEDGOPZKMQH-WDEREUQCSA-N 0 0 262.302 0.655 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000103617923 389078824 /nfs/dbraw/zinc/07/88/24/389078824.db2.gz ZTUGCYDYDGOCHZ-JGVFFNPUSA-N 0 0 254.286 0.516 40 0 CCABRN CC(C)N1Cc2ncnn2C[C@H](C(=O)NC2CCC2)C1 ZINC000306144658 389090208 /nfs/dbraw/zinc/09/02/08/389090208.db2.gz ZLJJNSNBIVBYLH-LLVKDONJSA-N 0 0 277.372 0.787 40 0 CCABRN CN(C)C(=O)N1CCC2(CCCN2S(C)(=O)=O)CC1 ZINC000096049361 389044154 /nfs/dbraw/zinc/04/41/54/389044154.db2.gz RPVKKDXTXOIQBX-UHFFFAOYSA-N 0 0 289.401 0.558 40 0 CCABRN CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 ZINC000096057805 389044800 /nfs/dbraw/zinc/04/48/00/389044800.db2.gz MUCOPWDQXAGPEG-YNEHKIRRSA-N 0 0 277.324 0.885 40 0 CCABRN COC[C@@H]1CC2(CO1)CCN(S(C)(=O)=O)CC2 ZINC000096105812 389045259 /nfs/dbraw/zinc/04/52/59/389045259.db2.gz RCWVESUOPFQDPM-JTQLQIEISA-N 0 0 263.359 0.464 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218416511 389136366 /nfs/dbraw/zinc/13/63/66/389136366.db2.gz YTMYGLACTHTXAC-AVGNSLFASA-N 0 0 269.366 0.849 40 0 CCABRN CCC1CN(S(=O)(=O)CCC(C)(C)S(C)(=O)=O)C1 ZINC000332058745 389329307 /nfs/dbraw/zinc/32/93/07/389329307.db2.gz PFCRSBSYQJZXQY-UHFFFAOYSA-N 0 0 297.442 0.871 40 0 CCABRN CNC(=O)[C@H]1CN(C)CCN1C(=O)C1CCCC1 ZINC000257239673 389269091 /nfs/dbraw/zinc/26/90/91/389269091.db2.gz HQIGTZGASKTIFH-LLVKDONJSA-N 0 0 253.346 0.065 40 0 CCABRN Cc1noc([C@]2(C)CCCN2S(=O)(=O)N(C)C)n1 ZINC000257344054 389269306 /nfs/dbraw/zinc/26/93/06/389269306.db2.gz ZVPGLUFCQGBYFA-JTQLQIEISA-N 0 0 274.346 0.495 40 0 CCABRN COCCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 ZINC000408708270 389374935 /nfs/dbraw/zinc/37/49/35/389374935.db2.gz XBHFGRWRYNNRKJ-LLVKDONJSA-N 0 0 264.325 0.669 40 0 CCABRN CC(C)(C)C1CCC(NC(=O)C(=O)NCCO)CC1 ZINC000408710092 389376053 /nfs/dbraw/zinc/37/60/53/389376053.db2.gz OJDZCWDQVJFFCP-UHFFFAOYSA-N 0 0 270.373 0.816 40 0 CCABRN COCC(=O)N1C[C@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093341 390356757 /nfs/dbraw/zinc/35/67/57/390356757.db2.gz QGEYKMZNUVIXLL-JTQLQIEISA-N 0 0 262.256 0.007 40 0 CCABRN CCN1CC[C@@]2(CCCN(S(C)(=O)=O)CC2)C1=O ZINC000108526989 285381487 /nfs/dbraw/zinc/38/14/87/285381487.db2.gz UNHWHTINZXXPRV-GFCCVEGCSA-N 0 0 274.386 0.671 40 0 CCABRN COCCN1C(=O)Cn2c(Br)ccc2C1=O ZINC000575410919 390839315 /nfs/dbraw/zinc/83/93/15/390839315.db2.gz RHLWPBDHONPNHV-UHFFFAOYSA-N 0 0 287.113 0.879 40 0 CCABRN C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCCCCO ZINC000170387398 533610208 /nfs/dbraw/zinc/61/02/08/533610208.db2.gz BIXCLZPLOHRXBP-VXGBXAGGSA-N 0 0 270.373 0.960 40 0 CCABRN O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1Nc1ccccc1 ZINC000217419643 130760335 /nfs/dbraw/zinc/76/03/35/130760335.db2.gz WVYYYMLJWFLSNH-UWVGGRQHSA-N 0 0 267.310 0.204 40 0 CCABRN O=c1/c(=C/c2cccs2)sc2n1CCCN=2 ZINC000004894768 296523456 /nfs/dbraw/zinc/52/34/56/296523456.db2.gz LOOXZKUAZICRFJ-CLFYSBASSA-N 0 0 250.348 0.823 40 0 CCABRN O=c1[nH]ncc2c1Sc1cn[nH]c(=O)c1S2 ZINC000017003013 296526994 /nfs/dbraw/zinc/52/69/94/296526994.db2.gz PJDYCMFGNTUVHP-UHFFFAOYSA-N 0 0 252.280 0.469 40 0 CCABRN [O-][n+]1cnc(I)c2nc[nH]c21 ZINC000100257351 296597795 /nfs/dbraw/zinc/59/77/95/296597795.db2.gz LHCOWRYIZIFARV-UHFFFAOYSA-N 0 0 262.010 0.196 40 0 CCABRN C[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000016789913 297173657 /nfs/dbraw/zinc/17/36/57/297173657.db2.gz MPMQPTGUEQHLLA-KOLCDFICSA-N 0 0 274.363 0.893 40 0 CCABRN CCNC(=O)c1cc(S(=O)(=O)NCC)cs1 ZINC000006681648 170225787 /nfs/dbraw/zinc/22/57/87/170225787.db2.gz VZYGNEIPWLURBW-UHFFFAOYSA-N 0 0 262.356 0.796 40 0 CCABRN C[C@H]1CC(=O)N=C(SCC(=O)NCc2ccco2)N1 ZINC000006795611 170244879 /nfs/dbraw/zinc/24/48/79/170244879.db2.gz VSGVDIMTNHAOEK-QMMMGPOBSA-N 0 0 281.337 0.893 40 0 CCABRN O=S(=O)(NCc1ccccn1)c1ncnc2nc[nH]c21 ZINC000008616066 170342893 /nfs/dbraw/zinc/34/28/93/170342893.db2.gz YUURXCUDXYJZDE-UHFFFAOYSA-N 0 0 290.308 0.226 40 0 CCABRN Cc1cc(CNC(=O)[C@@H](C)N2CCCC2=O)on1 ZINC000019120387 170753351 /nfs/dbraw/zinc/75/33/51/170753351.db2.gz WNAGHOZQDKJDKX-SECBINFHSA-N 0 0 251.286 0.610 40 0 CCABRN CC[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)ncn2C ZINC000019718363 170842743 /nfs/dbraw/zinc/84/27/43/170842743.db2.gz FRPAFECUJLHWBW-GFCCVEGCSA-N 0 0 286.335 0.924 40 0 CCABRN Nc1cccc(CC(=O)NCCN2CCOCC2)c1 ZINC000020185887 171049704 /nfs/dbraw/zinc/04/97/04/171049704.db2.gz FFEZVCMUGBRCDK-UHFFFAOYSA-N 0 0 263.341 0.260 40 0 CCABRN O=CN[C@@H](N1CCOCC1)C(Cl)(Cl)Cl ZINC000020254973 171108930 /nfs/dbraw/zinc/10/89/30/171108930.db2.gz IWWKIOTVAJOMJT-LURJTMIESA-N 0 0 261.536 0.761 40 0 CCABRN O=C(c1cccc(CN2CCOCC2)c1)N1CCOCC1 ZINC000020488517 171226115 /nfs/dbraw/zinc/22/61/15/171226115.db2.gz MSLIYDDJHJLXLP-UHFFFAOYSA-N 0 0 290.363 0.991 40 0 CCABRN COCCNC(=O)c1nn(C)c(C)c1Br ZINC000032648444 171742485 /nfs/dbraw/zinc/74/24/85/171742485.db2.gz LPILQVYBDZSFIV-UHFFFAOYSA-N 0 0 276.134 0.867 40 0 CCABRN COCCCNS(=O)(=O)c1cnn(-c2ccccn2)c1 ZINC000072238991 176347052 /nfs/dbraw/zinc/34/70/52/176347052.db2.gz KXAVZKPEYULHOM-UHFFFAOYSA-N 0 0 296.352 0.582 40 0 CCABRN COCCNS(=O)(=O)c1cnn(-c2ccccn2)c1 ZINC000072238978 176347386 /nfs/dbraw/zinc/34/73/86/176347386.db2.gz QCQNLOMZAXTFHG-UHFFFAOYSA-N 0 0 282.325 0.192 40 0 CCABRN OCc1cc(CC2(NCc3ccncc3)COC2)no1 ZINC000072321934 176369148 /nfs/dbraw/zinc/36/91/48/176369148.db2.gz DPUGSJJMGXOCBJ-UHFFFAOYSA-N 0 0 275.308 0.663 40 0 biogenic,in-vitro CCABRN CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2)c1 ZINC000072344374 176373270 /nfs/dbraw/zinc/37/32/70/176373270.db2.gz VTYYWTBQLZCMGU-CYBMUJFWSA-N 0 0 261.325 0.539 40 0 CCABRN O=C(Nc1cccnc1)[C@@H]1CN(c2ncccn2)CCO1 ZINC000072355761 176374732 /nfs/dbraw/zinc/37/47/32/176374732.db2.gz FBRBBGOMIOXBOI-LBPRGKRZSA-N 0 0 285.307 0.716 40 0 CCABRN Cc1c[nH]nc1C1CCN(S(=O)(=O)N(C)C)CC1 ZINC000072357175 176375957 /nfs/dbraw/zinc/37/59/57/176375957.db2.gz UXGBGTPIUWGHPU-UHFFFAOYSA-N 0 0 272.374 0.704 40 0 CCABRN CN(C)c1ccc(C2CCN(CC(N)=O)CC2)nc1 ZINC000072363754 176378116 /nfs/dbraw/zinc/37/81/16/176378116.db2.gz MTHNUNJPRDQWAY-UHFFFAOYSA-N 0 0 262.357 0.812 40 0 CCABRN CC(=O)NCC[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072368503 176383600 /nfs/dbraw/zinc/38/36/00/176383600.db2.gz GFFFAGSEUSFUAL-GFCCVEGCSA-N 0 0 278.356 0.799 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)CCc2ccccc2F)CCO1 ZINC000072378246 176386026 /nfs/dbraw/zinc/38/60/26/176386026.db2.gz TUSXVWWBSPXEQK-HNNXBMFYSA-N 0 0 294.326 0.861 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1 ZINC000072379496 176386536 /nfs/dbraw/zinc/38/65/36/176386536.db2.gz XMGNXOMLWOMLEY-CYBMUJFWSA-N 0 0 298.364 0.260 40 0 CCABRN Cc1nc(CN2CCO[C@@H](c3cc(N)nc(C)n3)C2)no1 ZINC000072387778 176393428 /nfs/dbraw/zinc/39/34/28/176393428.db2.gz VIRSROZEKQGOAX-LLVKDONJSA-N 0 0 290.327 0.632 40 0 CCABRN CO[C@H]1COCCN(S(=O)(=O)c2c(C)noc2C)C1 ZINC000077265689 177246346 /nfs/dbraw/zinc/24/63/46/177246346.db2.gz QEFDMDUVDACSTH-SNVBAGLBSA-N 0 0 290.341 0.327 40 0 biogenic,in-vitro CCABRN CC(C)Cn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCCC2)c1=O ZINC000222653169 544823333 /nfs/dbraw/zinc/82/33/33/544823333.db2.gz ZLRXQSDGCSYKTQ-UHFFFAOYSA-N 0 0 295.339 0.487 40 0 CCABRN CCN1CCc2nc(N3CCOCC3)nc(N(C)C)c2C1 ZINC000096254020 276236869 /nfs/dbraw/zinc/23/68/69/276236869.db2.gz WZUWREGHVWOGBT-UHFFFAOYSA-N 0 0 291.399 0.757 40 0 CCABRN C/C=C1\C(=O)O[C@]23C=C[C@H]4C(C(=O)OC)=CO[C@H](O[C@H]12)[C@@H]43 ZINC000085776512 276839316 /nfs/dbraw/zinc/83/93/16/276839316.db2.gz VFXXNAVZODKBIW-MMBSTDQUSA-N 0 0 290.271 0.843 40 0 CCABRN CC(=O)O[C@@H]1S[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@H]12 ZINC000005574475 277093756 /nfs/dbraw/zinc/09/37/56/277093756.db2.gz KLLNIGSJTTUBHJ-RULNZFCNSA-N 0 0 262.239 0.416 40 0 CCABRN CN1CCN(C)C2(CCN(c3cccnc3)CC2)C1=O ZINC000096077119 277101233 /nfs/dbraw/zinc/10/12/33/277101233.db2.gz WWAOIHMXIJUNDN-UHFFFAOYSA-N 0 0 274.368 0.824 40 0 CCABRN CC(=O)N1CCC[C@@H](C[N@H+](CC(=O)[O-])C2CC2)C1 ZINC000079405150 278005223 /nfs/dbraw/zinc/00/52/23/278005223.db2.gz APXOEICEGLCIFF-LLVKDONJSA-N 0 0 254.330 0.794 40 0 CCABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)O[C@H](C)[C@@H]1OC(C)=O ZINC000005431230 278221005 /nfs/dbraw/zinc/22/10/05/278221005.db2.gz QKPIXQGRPBEVLX-XTWJUPLCSA-N 0 0 274.269 0.548 40 0 CCABRN CC(C)(C)OC(=O)N1CC2(C1)[C@H](CO)CCS2(=O)=O ZINC000091303238 278380389 /nfs/dbraw/zinc/38/03/89/278380389.db2.gz HVUXRNDAOUSVLC-VIFPVBQESA-N 0 0 291.369 0.403 40 0 CCABRN CCOC(=O)/C=C1/C(=O)O[C@H]2[C@@H]1O[C@H]1OC(C)(C)O[C@@H]12 ZINC000005760640 279520335 /nfs/dbraw/zinc/52/03/35/279520335.db2.gz YUHYWSBJVSCCJM-AOWQKACQSA-N 0 0 284.264 0.278 40 0 CCABRN CCO[C@@H]1Cn2nccc2CN(C(=O)c2cocn2)C1 ZINC000253384855 279889375 /nfs/dbraw/zinc/88/93/75/279889375.db2.gz QJRQPPQTHRGDCJ-NSHDSACASA-N 0 0 276.296 0.932 40 0 CCABRN C[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@H]2OC(C)(C)O[C@H]12 ZINC000038339163 300643960 /nfs/dbraw/zinc/64/39/60/300643960.db2.gz XXYNQHIPVNHJFE-VPCXQMTMSA-N 0 0 285.275 0.402 40 0 CCABRN Cc1ccc(-n2c(=O)[n-]c(=O)[n+]3ccccc23)cc1 ZINC000001587416 301466418 /nfs/dbraw/zinc/46/64/18/301466418.db2.gz ZCFXVEHRCIDRNN-UHFFFAOYSA-O 0 0 254.269 0.985 40 0 CCABRN Cc1cc(=O)n2nc(-c3nc4[nH]c(C)cc(=O)n4n3)nc2[nH]1 ZINC000408722155 326822472 /nfs/dbraw/zinc/82/24/72/326822472.db2.gz PPFIZQFXWKNCIA-UHFFFAOYSA-N 0 0 298.266 0.257 40 0 CCABRN CCOC(=O)[C@H]1CN(CCc2ccccc2)C(=O)C(=O)N1 ZINC000225794185 333182677 /nfs/dbraw/zinc/18/26/77/333182677.db2.gz DONQGBFFXGPURK-GFCCVEGCSA-N 0 0 290.319 0.119 40 0 CCABRN COc1ccccc1[C@@H]1CN(CC(N)=O)CCN1C ZINC000248153305 334296251 /nfs/dbraw/zinc/29/62/51/334296251.db2.gz UXMXHOPYDQYYAB-LBPRGKRZSA-N 0 0 263.341 0.469 40 0 CCABRN CC(=O)N1CC2(C1)OCC[C@H]2CCNc1ncc(C)cn1 ZINC000585103327 545102695 /nfs/dbraw/zinc/10/26/95/545102695.db2.gz UQBMSOYBAFWJJP-CYBMUJFWSA-N 0 0 290.367 1.224 40 0 CCABRN CNC(=O)[C@@H]1C[C@@H]2CCN(c3nnc(C)s3)C[C@H]2O1 ZINC000096042983 185070238 /nfs/dbraw/zinc/07/02/38/185070238.db2.gz XGKFRPCYGHUUQQ-LPEHRKFASA-N 0 0 282.369 0.576 40 0 CCABRN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccncc1 ZINC000096055812 185076662 /nfs/dbraw/zinc/07/66/62/185076662.db2.gz CAVMXRPADYTKAW-OLZOCXBDSA-N 0 0 281.381 0.690 40 0 CCABRN CCOC[C@H]1CN(S(=O)(=O)CC)Cc2nn(C)cc21 ZINC000096060409 185081459 /nfs/dbraw/zinc/08/14/59/185081459.db2.gz HHULIYSBTSDKCQ-SNVBAGLBSA-N 0 0 287.385 0.706 40 0 CCABRN COCC(=O)N1CC[C@H]2[C@H]1CCN2c1nncs1 ZINC000096064094 185084373 /nfs/dbraw/zinc/08/43/73/185084373.db2.gz PODLWAVIUGKYHD-BDAKNGLRSA-N 0 0 268.342 0.364 40 0 CCABRN CNC(=O)CO[C@H]1CO[C@]2(CCN(c3cccnc3)C2)C1 ZINC000096072306 185088306 /nfs/dbraw/zinc/08/83/06/185088306.db2.gz VOJGGCWQIHZPNK-UKRRQHHQSA-N 0 0 291.351 0.582 40 0 CCABRN CCOCC(=O)N1CC[C@]2(CCN2c2ncccn2)C1 ZINC000096076143 185089538 /nfs/dbraw/zinc/08/95/38/185089538.db2.gz JJJLZIWTIZZWRD-AWEZNQCLSA-N 0 0 276.340 0.694 40 0 CCABRN OCCN1CCCn2cnc(CNc3ncccn3)c2C1 ZINC000096084688 185092003 /nfs/dbraw/zinc/09/20/03/185092003.db2.gz RAIFEYOAPUTAMV-UHFFFAOYSA-N 0 0 288.355 0.483 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2 ZINC000096083569 185092634 /nfs/dbraw/zinc/09/26/34/185092634.db2.gz DHUNPKORLXQCCQ-GRYCIOLGSA-N 0 0 281.356 0.474 40 0 CCABRN CC1=C2C[C@H]3[C@](O)(CC[C@]3(C)O)[C@](C)(O)C=C2OC1=O ZINC000096923234 185130722 /nfs/dbraw/zinc/13/07/22/185130722.db2.gz HPNXJLIPUVXDNH-FAAHXZRKSA-N 0 0 280.320 0.790 40 0 biogenic,in-vitro CCABRN O=C(CO)N1CC[C@H]2OCCN(c3cccnc3)[C@H]2CC1 ZINC000096249524 349619255 /nfs/dbraw/zinc/61/92/55/349619255.db2.gz XGLPWSGQQKZMAG-UONOGXRCSA-N 0 0 291.351 0.270 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NC[C@H](C)c1ccccc1 ZINC000408708205 529510858 /nfs/dbraw/zinc/51/08/58/529510858.db2.gz VWUHPZNIKMIIOQ-AAEUAGOBSA-N 0 0 278.352 0.793 40 0 CCABRN CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 ZINC000123791995 529895268 /nfs/dbraw/zinc/89/52/68/529895268.db2.gz XEHHPJMUGYTNOY-SECBINFHSA-N 0 0 286.353 0.416 40 0 CCABRN O=S(=O)(c1nc2ccccc2s1)N1CCNCC1 ZINC000085397253 179049608 /nfs/dbraw/zinc/04/96/08/179049608.db2.gz AEYYNHMSNPEUCS-UHFFFAOYSA-N 0 0 283.378 0.890 40 0 CCABRN C[C@@H](C(=O)[O-])[NH+]1CCN(c2cncc(F)c2)CC1 ZINC000261911289 137025531 /nfs/dbraw/zinc/02/55/31/137025531.db2.gz YHTHNJJAIYZZEO-VIFPVBQESA-N 0 0 253.277 0.816 40 0 CCABRN COCC(=O)N(C)c1nnc(-c2cnccn2)s1 ZINC000001348979 347954431 /nfs/dbraw/zinc/95/44/31/347954431.db2.gz CORHFFKFIYKGQY-UHFFFAOYSA-N 0 0 265.298 0.604 40 0 CCABRN Cn1cccc1[C@@H]1NC(=O)[C@H](c2cccn2C)NC1=O ZINC000001584132 347957122 /nfs/dbraw/zinc/95/71/22/347957122.db2.gz OXEWTIZRMDWLBU-RYUDHWBXSA-N 0 0 272.308 0.392 40 0 CCABRN CCOC(=O)n1c2ccccc2c(=O)n1CCO ZINC000001608421 347958049 /nfs/dbraw/zinc/95/80/49/347958049.db2.gz ZOOYXHWORFNGSS-UHFFFAOYSA-N 0 0 250.254 0.800 40 0 CCABRN O=C(CCCCC(=O)N1CCOCC1)N1CCOCC1 ZINC000001718294 347961876 /nfs/dbraw/zinc/96/18/76/347961876.db2.gz FNCXRJBIUXHCNC-UHFFFAOYSA-N 0 0 284.356 0.264 40 0 CCABRN Cn1c2noc(-c3ccccc3)c2c(=O)n(C)c1=O ZINC000001857858 347963470 /nfs/dbraw/zinc/96/34/70/347963470.db2.gz AMRYLFCALUMNPV-UHFFFAOYSA-N 0 0 257.249 0.892 40 0 CCABRN CCC(=O)O[C@@H](C)CNC(=O)[C@H](C)OC(=O)CC ZINC000001871166 347963566 /nfs/dbraw/zinc/96/35/66/347963566.db2.gz IEWDYQYUJMJRIA-IUCAKERBSA-N 0 0 259.302 0.786 40 0 CCABRN CCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccc(N)cc1 ZINC000003040523 347977000 /nfs/dbraw/zinc/97/70/00/347977000.db2.gz KMYPFHODRWOLOI-VXGBXAGGSA-N 0 0 266.297 0.370 40 0 CCABRN COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1 ZINC000003070354 347977198 /nfs/dbraw/zinc/97/71/98/347977198.db2.gz ZACCMBDKBQLRAM-VIFPVBQESA-N 0 0 257.311 0.835 40 0 CCABRN CCOc1ccc(-n2nnnc2SCC(N)=O)cc1 ZINC000000420639 347947605 /nfs/dbraw/zinc/94/76/05/347947605.db2.gz MWKCOHARPJGYMD-UHFFFAOYSA-N 0 0 279.325 0.638 40 0 CCABRN CCCCNC(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000004304777 347992478 /nfs/dbraw/zinc/99/24/78/347992478.db2.gz OZTAHKUUMXWMAE-JTQLQIEISA-N 0 0 264.416 0.828 40 0 CCABRN CN1C(=O)C(=CN2CCCCC2)C(=O)N(C)C1=O ZINC000012139046 348018466 /nfs/dbraw/zinc/01/84/66/348018466.db2.gz GWZAOVPWSOWSGF-UHFFFAOYSA-N 0 0 251.286 0.407 40 0 CCABRN O=CN[C@H](n1cnccc1=O)C(Cl)(Cl)Cl ZINC000003123951 347977818 /nfs/dbraw/zinc/97/78/18/347977818.db2.gz YJMGUVAJPCCYOT-ZCFIWIBFSA-N 0 0 270.503 0.858 40 0 CCABRN C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000003096064 347978207 /nfs/dbraw/zinc/97/82/07/347978207.db2.gz GTCDECIWLAKLJP-MNOVXSKESA-N 0 0 262.309 0.537 40 0 CCABRN COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NC1CC1 ZINC000013582770 348027470 /nfs/dbraw/zinc/02/74/70/348027470.db2.gz RJAVFNBKWDECRF-UHFFFAOYSA-N 0 0 298.364 0.983 40 0 CCABRN CNC(=O)[C@]1(C)CCCN(C(=O)c2cncnc2C)C1 ZINC000019746667 348069389 /nfs/dbraw/zinc/06/93/89/348069389.db2.gz CZYZCSHZUWTAIH-CQSZACIVSA-N 0 0 276.340 0.773 40 0 CCABRN Nc1cc(N)nc(N2CCN(c3ccccc3)CC2)n1 ZINC000019929548 348073763 /nfs/dbraw/zinc/07/37/63/348073763.db2.gz RAUXPQQPVOBHMZ-UHFFFAOYSA-N 0 0 270.340 0.968 40 0 CCABRN O=C(Cn1cnnn1)NCc1ccc(Cl)cc1 ZINC000016024265 348043920 /nfs/dbraw/zinc/04/39/20/348043920.db2.gz HYDBIKCXUBZGOQ-UHFFFAOYSA-N 0 0 251.677 0.643 40 0 CCABRN Cn1c2ccc(NC(=O)Cn3cncn3)cc2n(C)c1=O ZINC000019289817 348058808 /nfs/dbraw/zinc/05/88/08/348058808.db2.gz BNWCNEMONOCLKO-UHFFFAOYSA-N 0 0 286.295 0.107 40 0 CCABRN Cc1cnc(C(=O)NCc2nc(-c3cccnc3)n[nH]2)cn1 ZINC000019239003 348058878 /nfs/dbraw/zinc/05/88/78/348058878.db2.gz XDCJCSALRAIDJN-UHFFFAOYSA-N 0 0 295.306 0.895 40 0 CCABRN O=C1OC[C@]2(CO)S[C@H](c3ccccc3)N[C@H]12 ZINC000031719476 348127242 /nfs/dbraw/zinc/12/72/42/348127242.db2.gz BFOKIVXRLAGCCU-FOGDFJRCSA-N 0 0 251.307 0.678 40 0 CCABRN Cn1c2ccccc2n2c(SCC(N)=O)nnc12 ZINC000033373727 348145849 /nfs/dbraw/zinc/14/58/49/348145849.db2.gz MTMNYMPWWQAOBB-UHFFFAOYSA-N 0 0 261.310 0.798 40 0 CCABRN CCOC(=O)[C@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C ZINC000034212774 348149925 /nfs/dbraw/zinc/14/99/25/348149925.db2.gz WJMVAMUASKTIQZ-DTWKUNHWSA-N 0 0 259.302 0.920 40 0 CCABRN CN(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000042210280 348269738 /nfs/dbraw/zinc/26/97/38/348269738.db2.gz IVFACUHUWGVKFS-RYUDHWBXSA-N 0 0 289.784 0.930 40 0 CCABRN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](F)[C@H](OC(C)=O)O[C@H]1C ZINC000059933097 348640512 /nfs/dbraw/zinc/64/05/12/348640512.db2.gz QFVJLBVULJFLKN-WWSHQCSISA-N 0 0 292.259 0.496 40 0 in-vitro CCABRN CC[NH2+][C@H](CC(=O)Nc1ccccc1O)C(=O)[O-] ZINC000065090333 348706788 /nfs/dbraw/zinc/70/67/88/348706788.db2.gz CCFMWSIWQIELPA-SECBINFHSA-N 0 0 252.270 0.784 40 0 CCABRN CN1C(=O)CO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21 ZINC000067897595 348789617 /nfs/dbraw/zinc/78/96/17/348789617.db2.gz RIQQZEDGZCWTSP-NEPJUHHUSA-N 0 0 260.293 0.368 40 0 biogenic,in-vitro CCABRN O=C(NCc1cccnc1)[C@H]1CN(c2cncnc2)CCO1 ZINC000072366434 348921038 /nfs/dbraw/zinc/92/10/38/348921038.db2.gz HNLFZSUWMKJNLU-CQSZACIVSA-N 0 0 299.334 0.393 40 0 CCABRN COc1ccc(CCNC(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1 ZINC000075162550 349025410 /nfs/dbraw/zinc/02/54/10/349025410.db2.gz AIPSIUYVRHZSLF-STQMWFEESA-N 0 0 290.319 0.947 40 0 CCABRN O=c1c(=CNc2ccccc2O)sc2ncnn12 ZINC000618254543 365960321 /nfs/dbraw/zinc/96/03/21/365960321.db2.gz DWHHLNODDANNOC-UITAMQMPSA-N 0 0 260.278 0.426 40 0 CCABRN Cn1cccc1C(=O)NCc1cn2c(n1)CNCC2 ZINC000107493466 186176015 /nfs/dbraw/zinc/17/60/15/186176015.db2.gz QDZCGBVWUIDMCT-UHFFFAOYSA-N 0 0 259.313 0.255 40 0 CCABRN Cn1cncc1CN1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108532798 186221744 /nfs/dbraw/zinc/22/17/44/186221744.db2.gz IUQYUQFZUZZWJO-UHFFFAOYSA-N 0 0 298.412 0.324 40 0 CCABRN CC1(C)[C@H]2CC[C@]1(C(=O)N1CC[NH2+]CC1)[C@@H](O)C2 ZINC000108625011 186223973 /nfs/dbraw/zinc/22/39/73/186223973.db2.gz UHJMLYDSMGHPOM-COPLHBTASA-N 0 0 252.358 0.605 40 0 CCABRN COc1cccc(N(CCCC(N)=O)S(C)(=O)=O)c1 ZINC000113966988 186602456 /nfs/dbraw/zinc/60/24/56/186602456.db2.gz AJSHNXNLLCZBJN-UHFFFAOYSA-N 0 0 286.353 0.727 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NCc1ccco1 ZINC000193549886 351832506 /nfs/dbraw/zinc/83/25/06/351832506.db2.gz JCZQWHZPHNDAGA-UHFFFAOYSA-N 0 0 260.315 0.177 40 0 CCABRN Cc1ccc(C(=O)COC(=O)[C@H]2CCC(=O)N2)cc1 ZINC000197760563 351920941 /nfs/dbraw/zinc/92/09/41/351920941.db2.gz AAXGSOQNRRFKAO-LLVKDONJSA-N 0 0 261.277 1.000 40 0 CCABRN CCC(=O)NC(=N)S[C@H]1CCS(=O)(=O)C1 ZINC000217386896 351947799 /nfs/dbraw/zinc/94/77/99/351947799.db2.gz XUOBFKHQQUUKQW-LURJTMIESA-N 0 0 250.345 0.368 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)COC ZINC000218028996 351953706 /nfs/dbraw/zinc/95/37/06/351953706.db2.gz WTTSKPVGLLSZHS-AGIUHOORSA-N 0 0 269.366 0.931 40 0 CCABRN CCOC(=O)[C@@H]1[C@H](OC)C(=O)N1Cc1ccccc1 ZINC000218278947 351956153 /nfs/dbraw/zinc/95/61/53/351956153.db2.gz GJBCJMXNQYZUNW-RYUDHWBXSA-N 0 0 263.293 0.976 40 0 CCABRN CCC[C@@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)C(=O)[O-] ZINC000218753681 351960770 /nfs/dbraw/zinc/96/07/70/351960770.db2.gz WIXKPWSSEMZIFO-GFCCVEGCSA-N 0 0 294.355 0.656 40 0 CCABRN COCCNC(=O)Cn1ccc(=O)c2cc(F)ccc21 ZINC000225748368 352013712 /nfs/dbraw/zinc/01/37/12/352013712.db2.gz VSZKZLDCISWZBX-UHFFFAOYSA-N 0 0 278.283 0.903 40 0 CCABRN CC(=O)N1C[C@@H]2CN(C(=O)NC(C)C)CCN2C(C)(C)C1 ZINC000253400770 352533241 /nfs/dbraw/zinc/53/32/41/352533241.db2.gz LTQONAKJSMJQKL-ZDUSSCGKSA-N 0 0 296.415 0.731 40 0 biogenic,in-vitro CCABRN O=C(NCCO)[C@@H]1OCC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000257240922 352552272 /nfs/dbraw/zinc/55/22/72/352552272.db2.gz HVTNNLMGGXIMPD-VXGBXAGGSA-N 0 0 298.726 0.005 40 0 CCABRN O=C(Nc1nncs1)[C@@H]1CN(c2ccccn2)CCO1 ZINC000257327869 352552900 /nfs/dbraw/zinc/55/29/00/352552900.db2.gz XDCJEUVTOKKUAQ-VIFPVBQESA-N 0 0 291.336 0.777 40 0 CCABRN CC(=O)Nc1nc(C(=O)N2CCn3cncc3C2)cs1 ZINC000290898445 353757121 /nfs/dbraw/zinc/75/71/21/353757121.db2.gz HBBCIVZNWZPKGR-UHFFFAOYSA-N 0 0 291.336 0.954 40 0 CCABRN CC(=O)CCC(=O)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000330396885 354343780 /nfs/dbraw/zinc/34/37/80/354343780.db2.gz RXWGLDBBFKCFBV-UHFFFAOYSA-N 0 0 295.383 0.122 40 0 CCABRN C[C@@H]1CN(C[C@@H](O)Cn2cccn2)C[C@@H](C)S1=O ZINC000331167675 354475505 /nfs/dbraw/zinc/47/55/05/354475505.db2.gz MXIQAVGDZRMVML-IJLUTSLNSA-N 0 0 271.386 0.085 40 0 CCABRN COC(=O)C[C@]1(C(=O)OC)OC(=O)c2ccccc2N1C ZINC000005104692 291166906 /nfs/dbraw/zinc/16/69/06/291166906.db2.gz KZZPLERRUAJBJH-CQSZACIVSA-N 0 0 293.275 0.726 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 ZINC000575403167 359042784 /nfs/dbraw/zinc/04/27/84/359042784.db2.gz DVEJLTPTVYTGCF-LBPRGKRZSA-N 0 0 276.340 0.845 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N(C)C)C1 ZINC000575403071 359042897 /nfs/dbraw/zinc/04/28/97/359042897.db2.gz CNLVFSIEVVSSCS-YUSALJHKSA-N 0 0 276.340 0.511 40 0 CCABRN COCCNC(=O)[C@@H]1CN(C(=O)C(C)C)Cc2ccnn21 ZINC000575406294 359043810 /nfs/dbraw/zinc/04/38/10/359043810.db2.gz ZDGFRHSGLLYZII-LBPRGKRZSA-N 0 0 294.355 0.185 40 0 CCABRN CO[C@H]1CCOC2(CN(C(=O)c3n[nH]c4c3CCC4)C2)C1 ZINC000575404671 359043922 /nfs/dbraw/zinc/04/39/22/359043922.db2.gz PDMZZPUXJOQJBV-JTQLQIEISA-N 0 0 291.351 0.918 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cccn1C ZINC000585276881 359258218 /nfs/dbraw/zinc/25/82/18/359258218.db2.gz SKVUFUHGUAGBMC-HNNXBMFYSA-N 0 0 293.367 0.782 40 0 CCABRN CNc1ncccc1C(=O)N1C[C@@H](CC(N)=O)[C@@H](OC)C1 ZINC000585276692 359258589 /nfs/dbraw/zinc/25/85/89/359258589.db2.gz HIFUBERTUNFVMM-KOLCDFICSA-N 0 0 292.339 0.086 40 0 CCABRN CCOC[C@H]1Cc2c(ncn2C)CN1CC(=O)N(C)C ZINC000585094697 359246592 /nfs/dbraw/zinc/24/65/92/359246592.db2.gz HVELHKGYHIJKJM-LLVKDONJSA-N 0 0 280.372 0.272 40 0 CCABRN Cc1ccc(C(=O)N2Cc3ncn(C)c3C[C@@H]2CO)nc1 ZINC000585094765 359246775 /nfs/dbraw/zinc/24/67/75/359246775.db2.gz LRGHMUHZCIPKQV-LLVKDONJSA-N 0 0 286.335 0.683 40 0 CCABRN Cc1cccc(C(=O)N2Cc3ncn(C)c3C[C@H]2CO)n1 ZINC000585094950 359248094 /nfs/dbraw/zinc/24/80/94/359248094.db2.gz WFBQSCOTBYFZPR-NSHDSACASA-N 0 0 286.335 0.683 40 0 CCABRN COCCN1CC[C@H]2CN(C(=O)C3CC(F)C3)C[C@@H]2C1=O ZINC000585107833 359248925 /nfs/dbraw/zinc/24/89/25/359248925.db2.gz KEVOMDAYUUUBIM-WTIISPKJSA-N 0 0 298.358 0.688 40 0 CCABRN O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3ccccc3)C[C@H]12 ZINC000585108976 359249399 /nfs/dbraw/zinc/24/93/99/359249399.db2.gz JRUBCWNDBFAJKK-QWHCGFSZSA-N 0 0 299.330 0.792 40 0 CCABRN Cc1cccc(OC[C@@]2(O)CC[N@H+](CC(=O)[O-])C2)c1 ZINC000585268873 359255140 /nfs/dbraw/zinc/25/51/40/359255140.db2.gz BYKOXFVITVRQSP-CQSZACIVSA-N 0 0 265.309 0.895 40 0 CCABRN CC1(C)C[C@@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CC[C@@H]2O1 ZINC000585285907 359260659 /nfs/dbraw/zinc/26/06/59/359260659.db2.gz TZFKQBCLDPZZEP-VWYCJHECSA-N 0 0 266.341 0.681 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)CCc2ccc(C)o2)[C@@H]1O ZINC000585287380 359260942 /nfs/dbraw/zinc/26/09/42/359260942.db2.gz ZQCLANPLPOHULW-NFAWXSAZSA-N 0 0 297.351 0.754 40 0 CCABRN Nn1cnc2c(cnn2-c2ccccc2Cl)c1=O ZINC000085397902 283704608 /nfs/dbraw/zinc/70/46/08/283704608.db2.gz WRICBQYABDUTFT-UHFFFAOYSA-N 0 0 261.672 0.949 40 0 CCABRN CN(C)CC(=O)OCC(=O)c1ccc2c(c1)OCO2 ZINC000616580911 365374938 /nfs/dbraw/zinc/37/49/38/365374938.db2.gz AJGZTXXCJZCRKA-UHFFFAOYSA-N 0 0 265.265 0.703 40 0 CCABRN CCOCC(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cccnc1 ZINC000248289051 189946438 /nfs/dbraw/zinc/94/64/38/189946438.db2.gz ISFNRQUWGPIRSE-OLZOCXBDSA-N 0 0 289.335 0.824 40 0 CCABRN CC(=O)N1CCNC[C@@H]1C(=O)NCCc1ccc(F)cc1 ZINC000257200321 190010466 /nfs/dbraw/zinc/01/04/66/190010466.db2.gz ACVZSIMKKCYBKW-CQSZACIVSA-N 0 0 293.342 0.305 40 0 CCABRN O=C(c1ccccc1F)N1C[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257206512 190011505 /nfs/dbraw/zinc/01/15/05/190011505.db2.gz BDUZGRARQYQMAL-ZIAGYGMSSA-N 0 0 294.326 0.343 40 0 CCABRN CCCn1ccnc1CN1CCO[C@](C)(C(=O)N(C)C)C1 ZINC000257214860 190013554 /nfs/dbraw/zinc/01/35/54/190013554.db2.gz CNSUAVLHKAYADA-HNNXBMFYSA-N 0 0 294.399 0.972 40 0 CCABRN CC(=O)N1CCO[C@](C)(C(=O)NCc2cccnc2)C1 ZINC000257216654 190013742 /nfs/dbraw/zinc/01/37/42/190013742.db2.gz CVNPNSZITNPCAL-AWEZNQCLSA-N 0 0 277.324 0.335 40 0 CCABRN CC(C)c1noc(CCC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)n1 ZINC000257231072 190016038 /nfs/dbraw/zinc/01/60/38/190016038.db2.gz GFBURTOPKCYYHK-GIPNMCIBSA-N 0 0 297.355 0.516 40 0 CCABRN OCCc1cc([C@H]2CCN(c3ncccn3)C2)no1 ZINC000257228791 190016119 /nfs/dbraw/zinc/01/61/19/190016119.db2.gz FVFZOOWNIMNOCQ-JTQLQIEISA-N 0 0 260.297 0.993 40 0 CCABRN COc1ccccc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257237945 190018058 /nfs/dbraw/zinc/01/80/58/190018058.db2.gz HIXUWTIXPWBQNP-CKYFFXLPSA-N 0 0 251.282 0.309 40 0 CCABRN COCCC(=O)N[C@@H]1CCC[C@@H](n2ccnc2C)[C@@H]1O ZINC000257244710 190019220 /nfs/dbraw/zinc/01/92/20/190019220.db2.gz IMLQBLAPGPMELJ-YRGRVCCFSA-N 0 0 281.356 0.799 40 0 CCABRN CN(C)C(=O)C1(C)CCN(C(=O)c2cnn(C)c2)CC1 ZINC000257257605 190021982 /nfs/dbraw/zinc/02/19/82/190021982.db2.gz KQJRVZSJSQIMQW-UHFFFAOYSA-N 0 0 278.356 0.751 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)c2cccnc2OC)CCO1 ZINC000257280138 190025573 /nfs/dbraw/zinc/02/55/73/190025573.db2.gz OJPSTHATDBKQNU-CQSZACIVSA-N 0 0 293.323 0.067 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2csc(C)n2)CCN1C(C)=O ZINC000257281085 190026250 /nfs/dbraw/zinc/02/62/50/190026250.db2.gz ONNLTPLVSKRWKB-LBPRGKRZSA-N 0 0 296.396 0.230 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2ccsc2)C[C@H]1O ZINC000257305989 190031076 /nfs/dbraw/zinc/03/10/76/190031076.db2.gz SSJXVAPAFPBNSZ-NXEZZACHSA-N 0 0 254.311 0.070 40 0 CCABRN Cc1c[nH]c([C@H]2CCCN2S(=O)(=O)N(C)C)n1 ZINC000257344068 190037485 /nfs/dbraw/zinc/03/74/85/190037485.db2.gz ZVQMIQQNQVHZPI-SECBINFHSA-N 0 0 258.347 0.661 40 0 CCABRN Cc1c[nH]c([C@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1 ZINC000257322085 190033517 /nfs/dbraw/zinc/03/35/17/190033517.db2.gz WENSUOSMIRCCBN-LLVKDONJSA-N 0 0 292.339 0.240 40 0 CCABRN Cc1noc(C)c1C(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257332515 190035525 /nfs/dbraw/zinc/03/55/25/190035525.db2.gz XXPODSMQRXHRRN-WDEREUQCSA-N 0 0 293.323 0.363 40 0 CCABRN OCCN1CCO[C@@]2(CCCN(c3ncc(F)cn3)C2)C1 ZINC000096226806 285261093 /nfs/dbraw/zinc/26/10/93/285261093.db2.gz SLQIQOOTBYJXBC-AWEZNQCLSA-N 0 0 296.346 0.279 40 0 CCABRN COc1ccc(N2C(=O)COCC2=O)cc1OC ZINC000059474454 256795966 /nfs/dbraw/zinc/79/59/66/256795966.db2.gz LVFVWQUTZUVFSS-UHFFFAOYSA-N 0 0 251.238 0.594 40 0 CCABRN COc1ncnc2c1CCN(C(=O)c1ccnnc1)CC2 ZINC000096255578 256836771 /nfs/dbraw/zinc/83/67/71/256836771.db2.gz DTVCRAIZXFKGAC-UHFFFAOYSA-N 0 0 285.307 0.516 40 0 CCABRN CCn1c(=O)n(CC(=O)N2CCCC2)c2cccnc21 ZINC000012222290 388779735 /nfs/dbraw/zinc/77/97/35/388779735.db2.gz KNYZDQFPNSWCSK-UHFFFAOYSA-N 0 0 274.324 0.840 40 0 CCABRN CN1Cc2nc[nH]c2C[C@H]1C(=O)NCc1ccco1 ZINC000012530212 388786311 /nfs/dbraw/zinc/78/63/11/388786311.db2.gz HGAKARXRJORLBF-LBPRGKRZSA-N 0 0 260.297 0.676 40 0 biogenic,in-vitro CCABRN C[C@]12NC(=S)N[C@H](c3ccccc3O1)[C@@H]2C(N)=O ZINC000071785100 388958809 /nfs/dbraw/zinc/95/88/09/388958809.db2.gz LLGXLATYNRJHFH-LNLATYFQSA-N 0 0 263.322 0.416 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1 ZINC000096186558 389048390 /nfs/dbraw/zinc/04/83/90/389048390.db2.gz RDCWHHKVJIQCIC-DCAQKATOSA-N 0 0 281.381 0.963 40 0 CCABRN O=C(c1ccno1)N1CCn2cc(Cn3cccn3)nc2C1 ZINC000096197340 389050566 /nfs/dbraw/zinc/05/05/66/389050566.db2.gz QTBKOQUUUKIMCU-UHFFFAOYSA-N 0 0 298.306 0.772 40 0 CCABRN Cc1cc(C(=O)N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)no1 ZINC000096200582 389051439 /nfs/dbraw/zinc/05/14/39/389051439.db2.gz XAZLTEZQEGAWFK-STQMWFEESA-N 0 0 290.323 0.535 40 0 CCABRN CCOCC(=O)N1Cc2cncn2C[C@@H](COC)C1 ZINC000096217099 389052961 /nfs/dbraw/zinc/05/29/61/389052961.db2.gz GORFPWMZIXCRHC-NSHDSACASA-N 0 0 267.329 0.524 40 0 CCABRN Cc1nnc(N2C[C@@H]3COC[C@]3(C(=O)NC(C)C)C2)s1 ZINC000096219292 389054502 /nfs/dbraw/zinc/05/45/02/389054502.db2.gz TUXNRZVFTMWHQB-ZWNOBZJWSA-N 0 0 296.396 0.824 40 0 CCABRN Cn1cc(CN2CCC[C@]3(CCN3S(C)(=O)=O)C2)cn1 ZINC000096239472 389055550 /nfs/dbraw/zinc/05/55/50/389055550.db2.gz XSPBOYJIIRCKSS-ZDUSSCGKSA-N 0 0 298.412 0.420 40 0 CCABRN CCN1CC(=O)NC[C@@]12CCN(C(=O)c1ccco1)C2 ZINC000096238262 389055596 /nfs/dbraw/zinc/05/55/96/389055596.db2.gz GIZDKYXXIXEYRT-CQSZACIVSA-N 0 0 277.324 0.316 40 0 CCABRN COCC(=O)N1CCCn2c(Cn3cccc3)nnc2C1 ZINC000096259646 389057802 /nfs/dbraw/zinc/05/78/02/389057802.db2.gz PVXJSGYVGRWJJZ-UHFFFAOYSA-N 0 0 289.339 0.507 40 0 CCABRN C[C@H](Cn1cc(C(=O)[O-])nn1)[NH+]1CCSCC1 ZINC000096516080 389062693 /nfs/dbraw/zinc/06/26/93/389062693.db2.gz XKUFOFZCLIWZEB-MRVPVSSYSA-N 0 0 256.331 0.414 40 0 CCABRN CS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(Cl)cc1 ZINC000096521797 389064019 /nfs/dbraw/zinc/06/40/19/389064019.db2.gz FQVKUWCAWJRTSC-VHSXEESVSA-N 0 0 264.730 0.779 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(F)c1 ZINC000096525251 389064980 /nfs/dbraw/zinc/06/49/80/389064980.db2.gz HCQIKEMAMRCNNE-MNOVXSKESA-N 0 0 261.318 0.621 40 0 CCABRN CN(C)C(=O)[C@@H]1CCC2(CCN(S(C)(=O)=O)CC2)O1 ZINC000096109920 389045272 /nfs/dbraw/zinc/04/52/72/389045272.db2.gz NRLMQDZBPVSLBK-JTQLQIEISA-N 0 0 290.385 0.048 40 0 CCABRN CN1C[C@H](c2nnc[nH]2)c2cc(C(=O)NCCO)ccc21 ZINC000096156329 389045810 /nfs/dbraw/zinc/04/58/10/389045810.db2.gz VMCINJVJIOBIGM-NSHDSACASA-N 0 0 287.323 0.109 40 0 CCABRN CC(=O)N(C)[C@H]1CC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000242581674 389202262 /nfs/dbraw/zinc/20/22/62/389202262.db2.gz OBIQGWBEVSUZAO-AVGNSLFASA-N 0 0 269.389 0.875 40 0 CCABRN CNC(=O)[C@@H]1CN(C)CCN1C(=O)C1CCCC1 ZINC000257239674 389269217 /nfs/dbraw/zinc/26/92/17/389269217.db2.gz HQIGTZGASKTIFH-NSHDSACASA-N 0 0 253.346 0.065 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)NC[C@H](C)c1ccccc1 ZINC000408708210 389374574 /nfs/dbraw/zinc/37/45/74/389374574.db2.gz VWUHPZNIKMIIOQ-WCQYABFASA-N 0 0 278.352 0.793 40 0 CCABRN Cc1cccc(CO)c1OCC(=O)N1CCOCC1 ZINC000095095181 184942681 /nfs/dbraw/zinc/94/26/81/184942681.db2.gz HGGPAXSSBUNOFA-UHFFFAOYSA-N 0 0 265.309 0.725 40 0 CCABRN Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@H](CO)O1 ZINC000001614295 169725499 /nfs/dbraw/zinc/72/54/99/169725499.db2.gz FNLILOONPKMGST-PHDIDXHHSA-N 0 0 269.692 0.732 40 0 CCABRN Cc1ccc(CN([C@@H]2CS(=O)(=O)C[C@@H]2O)N(C)C)cc1 ZINC000575421926 390839609 /nfs/dbraw/zinc/83/96/09/390839609.db2.gz TWFQTHGRFKLOBS-KGLIPLIRSA-N 0 0 298.408 0.432 40 0 CCABRN O=C(CN1c2cccnc2N2CCC[C@H]2C1=O)NC1CC1 ZINC000019346582 134700918 /nfs/dbraw/zinc/70/09/18/134700918.db2.gz AWBSBSQDDDBAQQ-LBPRGKRZSA-N 0 0 286.335 0.676 40 0 CCABRN CO[C@@H]1CCOC2(CN(C(=O)c3ncccn3)C2)C1 ZINC000247938870 285726854 /nfs/dbraw/zinc/72/68/54/285726854.db2.gz HRNCVOSBSURVRF-SNVBAGLBSA-N 0 0 263.297 0.497 40 0 CCABRN CCOC(=O)[C@@H]1CC[C@H](O)CN1C(=O)C(F)(F)F ZINC000575603346 397581385 /nfs/dbraw/zinc/58/13/85/397581385.db2.gz DRDLSZKQQDHQTR-BQBZGAKWSA-N 0 0 269.219 0.464 40 0 CCABRN CO[C@@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](O)[C@@H]1O ZINC000004896439 170037504 /nfs/dbraw/zinc/03/75/04/170037504.db2.gz LGNQBGABKCQOCL-HNCHTBHHSA-N 0 0 284.333 0.653 40 0 CCABRN Cc1cccc(-n2nnc(C(=O)N3CCOCC3)c2N)c1 ZINC000004984842 170048840 /nfs/dbraw/zinc/04/88/40/170048840.db2.gz QDEDENOUYCGKGI-UHFFFAOYSA-N 0 0 287.323 0.630 40 0 CCABRN CNC(=O)N[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC ZINC000005124838 170068424 /nfs/dbraw/zinc/06/84/24/170068424.db2.gz LSNXEDYXKIMDLH-SKDRFNHKSA-N 0 0 276.296 0.038 40 0 CCABRN O=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CC1 ZINC000005251002 170079747 /nfs/dbraw/zinc/07/97/47/170079747.db2.gz MIGGOFLEKUCCSV-UHFFFAOYSA-N 0 0 262.265 0.675 40 0 CCABRN CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000005274046 170081578 /nfs/dbraw/zinc/08/15/78/170081578.db2.gz AUEJLPRZGVVDNU-QWHCGFSZSA-N 0 0 294.351 0.878 40 0 endogenous,in-man CCABRN CCOC(=O)[C@H](Cc1cc(N)c(O)c(N)c1)NC(C)=O ZINC000005422564 170097806 /nfs/dbraw/zinc/09/78/06/170097806.db2.gz FLIPZPZKDLZOPA-NSHDSACASA-N 0 0 281.312 0.167 40 0 CCABRN COC(=O)c1nn(C)c2c1C(C(=O)OC)=CCO2 ZINC000005567629 170114513 /nfs/dbraw/zinc/11/45/13/170114513.db2.gz DOWSCKJNWQLNTO-UHFFFAOYSA-N 0 0 252.226 0.156 40 0 CCABRN O[C@@H]1OC[C@@H](COc2ccc(Cl)cc2)O[C@H]1O ZINC000005568026 170114778 /nfs/dbraw/zinc/11/47/78/170114778.db2.gz LSPAYTALJNMWKD-GMTAPVOTSA-N 0 0 260.673 0.771 40 0 CCABRN CCOC(=O)[C@@](C)(C(C)=O)c1nc(=S)[nH]c(=S)[nH]1 ZINC000005575575 170115280 /nfs/dbraw/zinc/11/52/80/170115280.db2.gz XLZNKCCEYSTCAX-JTQLQIEISA-N 0 0 287.366 0.859 40 0 CCABRN CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N1O[C@]13C(=O)O2 ZINC000005742333 170135731 /nfs/dbraw/zinc/13/57/31/170135731.db2.gz IBWARBOFSUICEE-GECZURGSSA-N 0 0 259.283 0.005 40 0 CCABRN O=C(Nc1ccccc1)O[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000006344462 170194500 /nfs/dbraw/zinc/19/45/00/170194500.db2.gz VVECKUBWGJZVNX-UWVGGRQHSA-N 0 0 271.294 0.393 40 0 CCABRN CCOC(=O)CNC1N=NS(=O)(=O)c2ccccc21 ZINC000006385655 170197017 /nfs/dbraw/zinc/19/70/17/170197017.db2.gz FXGDIAHDFSKXIS-UHFFFAOYSA-N 0 0 283.309 0.294 40 0 CCABRN CCOCCCNC(=O)C(=O)NCc1ccccn1 ZINC000006630732 170220512 /nfs/dbraw/zinc/22/05/12/170220512.db2.gz WXUVPYAVCSWBBN-UHFFFAOYSA-N 0 0 265.313 0.241 40 0 CCABRN C[C@@H]1CC(=O)N=C(SC(=O)c2cnccn2)N1 ZINC000006794850 170245047 /nfs/dbraw/zinc/24/50/47/170245047.db2.gz ZXCGSVQDKKYMJC-ZCFIWIBFSA-N 0 0 250.283 0.614 40 0 CCABRN O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)CCN1 ZINC000007216323 170272597 /nfs/dbraw/zinc/27/25/97/170272597.db2.gz ZQDQFULSSHTIBX-UHFFFAOYSA-N 0 0 274.729 0.461 40 0 CCABRN CCC(CC)c1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000008581198 170342021 /nfs/dbraw/zinc/34/20/21/170342021.db2.gz VVSQVOPTVRQOHP-UHFFFAOYSA-N 0 0 250.302 0.864 40 0 CCABRN Cc1cccc(CNC(=O)C(=O)NC[C@@H]2CCCO2)c1 ZINC000009236536 170367941 /nfs/dbraw/zinc/36/79/41/170367941.db2.gz LHEOGZKENAUMRQ-ZDUSSCGKSA-N 0 0 276.336 0.906 40 0 CCABRN Cc1nonc1CN(C)Cc1ccc(OCC(N)=O)cc1 ZINC000019658680 170834059 /nfs/dbraw/zinc/83/40/59/170834059.db2.gz JHHXASJJEMSRIY-UHFFFAOYSA-N 0 0 290.323 0.874 40 0 CCABRN NC(=O)C(=S)NCCc1ccc2c(c1)OCO2 ZINC000020493926 171226854 /nfs/dbraw/zinc/22/68/54/171226854.db2.gz YNQKYIZZIAGERY-UHFFFAOYSA-N 0 0 252.295 0.360 40 0 CCABRN CCc1ccc2ncc(C(=O)NCCO)c(O)c2c1 ZINC000035289331 172105668 /nfs/dbraw/zinc/10/56/68/172105668.db2.gz UMRZVWVUQWXVRD-UHFFFAOYSA-N 0 0 260.293 0.813 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000035419672 172190352 /nfs/dbraw/zinc/19/03/52/172190352.db2.gz ZXGNECSWSPLTJY-LMOYCYGVSA-N 0 0 285.299 0.488 40 0 CCABRN CC(C)(C)OC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000040166210 174197650 /nfs/dbraw/zinc/19/76/50/174197650.db2.gz OEKPIVWTNIDKNX-ZETCQYMHSA-N 0 0 251.373 0.863 40 0 CCABRN Cc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000040168835 174199560 /nfs/dbraw/zinc/19/95/60/174199560.db2.gz KBJFNGBJRJDVJK-QWRGUYRKSA-N 0 0 266.322 0.690 40 0 CCABRN CC(C)NC(=S)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040168785 174199903 /nfs/dbraw/zinc/19/99/03/174199903.db2.gz NTBQOGQZGSAKLJ-QMMMGPOBSA-N 0 0 250.389 0.294 40 0 CCABRN COC(=O)c1ccc(CS(=O)(=O)N(C)C)cc1 ZINC000044849430 175265595 /nfs/dbraw/zinc/26/55/95/175265595.db2.gz RYKJTMJJSDMNIU-UHFFFAOYSA-N 0 0 257.311 0.865 40 0 CCABRN CNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000044848331 175265696 /nfs/dbraw/zinc/26/56/96/175265696.db2.gz SFUPNOOHJBTBPI-UHFFFAOYSA-N 0 0 298.364 0.208 40 0 CCABRN CNC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 ZINC000044899910 175274573 /nfs/dbraw/zinc/27/45/73/175274573.db2.gz WTDKQORXDZGYAR-UHFFFAOYSA-N 0 0 282.365 0.972 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@@H](c2cnccn2)C1 ZINC000072357172 176376252 /nfs/dbraw/zinc/37/62/52/176376252.db2.gz ZNAOXBLAQYLTPD-SNVBAGLBSA-N 0 0 270.358 0.462 40 0 CCABRN COCC(=O)N1CCC[C@H]1c1cccc(CCC(N)=O)n1 ZINC000072360494 176376690 /nfs/dbraw/zinc/37/66/90/176376690.db2.gz GARHCWVECJQPDB-ZDUSSCGKSA-N 0 0 291.351 0.809 40 0 CCABRN CC(=O)N1CCN[C@@H](c2cccc(C(=O)N(C)C)c2)C1 ZINC000072366067 176381402 /nfs/dbraw/zinc/38/14/02/176381402.db2.gz QROGNDPVTXJAEK-CQSZACIVSA-N 0 0 275.352 0.881 40 0 CCABRN Cc1cc(N2CCC[C@@H]2CCNS(C)(=O)=O)ncn1 ZINC000072369037 176383539 /nfs/dbraw/zinc/38/35/39/176383539.db2.gz DGYPZIQEXHPBDU-LLVKDONJSA-N 0 0 284.385 0.693 40 0 CCABRN CNC(=O)[C@H]1CCCN(C(=O)c2cscn2)C1 ZINC000072368647 176383641 /nfs/dbraw/zinc/38/36/41/176383641.db2.gz HKPHACYUJPIDNM-QMMMGPOBSA-N 0 0 253.327 0.741 40 0 CCABRN CCn1c2ncccc2n(CC(=O)NC(C)C)c1=O ZINC000072373626 176384791 /nfs/dbraw/zinc/38/47/91/176384791.db2.gz QCSGQHWAKHHIDE-UHFFFAOYSA-N 0 0 262.313 0.743 40 0 CCABRN Cc1cnc(C[C@H]2COCCN(S(C)(=O)=O)C2)cn1 ZINC000072381014 176387229 /nfs/dbraw/zinc/38/72/29/176387229.db2.gz URKYFCHGVAHPMU-LLVKDONJSA-N 0 0 285.369 0.236 40 0 CCABRN O=C([C@@H]1CCN(c2cccnn2)C1)N1CCOCC1 ZINC000072381145 176387458 /nfs/dbraw/zinc/38/74/58/176387458.db2.gz UGRKVSYWYGTOFE-LLVKDONJSA-N 0 0 262.313 0.162 40 0 CCABRN OCCc1cc([C@@H]2CN(CC3CC3)CCO2)[nH]n1 ZINC000072383321 176388581 /nfs/dbraw/zinc/38/85/81/176388581.db2.gz LOGYWGSLTMTVHQ-ZDUSSCGKSA-N 0 0 251.330 0.728 40 0 CCABRN Cc1cc(N2CC(c3cc(=O)[nH]c(C)n3)C2)ncn1 ZINC000072385533 176390008 /nfs/dbraw/zinc/39/00/08/176390008.db2.gz BAAOUTBDRLOOQA-UHFFFAOYSA-N 0 0 257.297 0.781 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@@H](c2cnccn2)C1 ZINC000072385598 176390401 /nfs/dbraw/zinc/39/04/01/176390401.db2.gz ATHMGDLGIFZLNK-CYBMUJFWSA-N 0 0 290.367 0.515 40 0 CCABRN Cn1c(CN2CCOC[C@H](O)C2)nc2ccccc21 ZINC000077266084 177247002 /nfs/dbraw/zinc/24/70/02/177247002.db2.gz DPLGXQPEIWKUGL-LLVKDONJSA-N 0 0 261.325 0.766 40 0 biogenic,in-vitro CCABRN COCC(=O)N1CCN2C(=O)N(C3CCCCC3)C[C@H]2C1 ZINC000077266331 177247309 /nfs/dbraw/zinc/24/73/09/177247309.db2.gz AIQHOANQSBCDOW-CYBMUJFWSA-N 0 0 295.383 0.914 40 0 biogenic,in-vitro CCABRN COC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C ZINC000078325848 177333274 /nfs/dbraw/zinc/33/32/74/177333274.db2.gz OCRTZQXJOINXFB-UHFFFAOYSA-N 0 0 272.326 0.472 40 0 CCABRN CCCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+](CC)CC)c1=O ZINC000222652643 544822403 /nfs/dbraw/zinc/82/24/03/544822403.db2.gz YVMUEZWHCYKAAB-UHFFFAOYSA-N 0 0 297.355 0.877 40 0 CCABRN O=C1[C@@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1ccccc1)[C@H](O)[C@@H]3O ZINC000016488628 262046028 /nfs/dbraw/zinc/04/60/28/262046028.db2.gz HBXBVPGYGGGNQS-KALVJPODSA-N 0 0 273.288 0.164 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccncc2)Cc2ccnn21 ZINC000247985225 277009701 /nfs/dbraw/zinc/00/97/01/277009701.db2.gz YQXPQEGXWBEDCF-LBPRGKRZSA-N 0 0 285.307 0.221 40 0 CCABRN CN1c2ccccc2C(=C2C(=O)N(C)C(=O)N(C)C2=O)C1=O ZINC000409119955 277216942 /nfs/dbraw/zinc/21/69/42/277216942.db2.gz RHZRNGJCAXWGTC-UHFFFAOYSA-N 0 0 299.286 0.467 40 0 CCABRN COC[C@H]1CCOC12CN(C(=O)c1cnccn1)C2 ZINC000306133749 277266852 /nfs/dbraw/zinc/26/68/52/277266852.db2.gz MUIWEPUZZVELAW-SNVBAGLBSA-N 0 0 263.297 0.354 40 0 CCABRN COC[C@H]1CN(C(=O)c2cnccn2)Cc2ncn(C)c21 ZINC000096068606 277267356 /nfs/dbraw/zinc/26/73/56/277267356.db2.gz HCFZSIHSHXDAJE-SNVBAGLBSA-N 0 0 287.323 0.596 40 0 CCABRN CNn1c2c(c(=O)n(Cc3ccccc3)c1=O)CCC2 ZINC000255190161 277306416 /nfs/dbraw/zinc/30/64/16/277306416.db2.gz VIVXOAUOSJSSCD-UHFFFAOYSA-N 0 0 271.320 0.720 40 0 CCABRN CC(=O)O[C@@H]1S[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@@H]12 ZINC000005574479 278221133 /nfs/dbraw/zinc/22/11/33/278221133.db2.gz KLLNIGSJTTUBHJ-ULAWRXDQSA-N 0 0 262.239 0.416 40 0 CCABRN Cc1cc(C(=O)N2CCNC(=O)C2(C)C)n(C)n1 ZINC000011025819 278636558 /nfs/dbraw/zinc/63/65/58/278636558.db2.gz VWTHPGDIXKPFKB-UHFFFAOYSA-N 0 0 250.302 0.079 40 0 CCABRN CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@]3(CNO)OC[C@@H]2O1 ZINC000005742084 281420757 /nfs/dbraw/zinc/42/07/57/281420757.db2.gz NYZLPOJPONCKGW-HAYRHPOISA-N 0 0 275.301 0.363 40 0 CCABRN CN(C)S(=O)(=O)c1ccc2c(c1)O[C@H]1C=NN[C@H]1N2 ZINC000255188223 289268068 /nfs/dbraw/zinc/26/80/68/289268068.db2.gz JAGVHXBKBMRPFQ-WDEREUQCSA-N 0 0 282.325 0.025 40 0 CCABRN COc1ccc(N2C(=S)O[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005611643 295156065 /nfs/dbraw/zinc/15/60/65/295156065.db2.gz ANBQGQDDSIBORE-WDEREUQCSA-N 0 0 299.373 0.982 40 0 CCABRN C[C@H](C[C@@]12CCCN1C(=O)[C@H]1CCCN1C2=O)OC(N)=O ZINC000106939140 298884885 /nfs/dbraw/zinc/88/48/85/298884885.db2.gz LZRMGGWCVAVBJA-GPCCPHFNSA-N 0 0 295.339 0.226 40 0 biogenic,in-vitro CCABRN Cc1c[nH]c([C@@H]2COCCN2S(=O)(=O)c2cn[nH]c2)n1 ZINC000257259093 301024980 /nfs/dbraw/zinc/02/49/80/301024980.db2.gz KWUKBUNJLQXNBL-JTQLQIEISA-N 0 0 297.340 0.203 40 0 CCABRN O=S1(=O)C[C@@H](O)[C@H](NC(=S)Nc2ccccc2)C1 ZINC000005672460 304796084 /nfs/dbraw/zinc/79/60/84/304796084.db2.gz DUQSANORCQADLA-NXEZZACHSA-N 0 0 286.378 0.131 40 0 CCABRN CCNC(=O)CN(c1ccccc1OC)S(C)(=O)=O ZINC000408906564 528085207 /nfs/dbraw/zinc/08/52/07/528085207.db2.gz HJLXBMTWMLXMSA-UHFFFAOYSA-N 0 0 286.353 0.597 40 0 CCABRN CC(C)OCCCNC(=O)c1c(N)cnn1CCF ZINC000685936134 570388495 /nfs/dbraw/zinc/38/84/95/570388495.db2.gz GMPRVLRSTJHSFS-UHFFFAOYSA-N 0 0 272.324 0.980 40 0 CCABRN COCCNC(=O)c1nn(C2CCCC2)cc1N ZINC000685936054 616502860 /nfs/dbraw/zinc/50/28/60/616502860.db2.gz CFAPWUNMCFSLOE-UHFFFAOYSA-N 0 0 252.318 0.957 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]2O1 ZINC000096043157 185070430 /nfs/dbraw/zinc/07/04/30/185070430.db2.gz KWWUYYFMHKAVSZ-MJBXVCDLSA-N 0 0 292.383 0.488 40 0 CCABRN CCN1CCC2(CCN(C(=O)c3ccnnc3)CC2)C1=O ZINC000096046751 185071256 /nfs/dbraw/zinc/07/12/56/185071256.db2.gz DHUBUWQLGOMUKG-UHFFFAOYSA-N 0 0 288.351 0.951 40 0 CCABRN CNC(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1 ZINC000096042650 290618389 /nfs/dbraw/zinc/61/83/89/290618389.db2.gz JLJKVJWANRAWNC-FOGDFJRCSA-N 0 0 294.330 0.593 40 0 CCABRN CN(C)C(=O)N1Cc2nnn(C)c2[C@H](COCC2CC2)C1 ZINC000096100114 185097703 /nfs/dbraw/zinc/09/77/03/185097703.db2.gz UIQUPFXKMHITJW-NSHDSACASA-N 0 0 293.371 0.823 40 0 CCABRN NC(=CC(=O)NCc1ccco1)C(=O)NCc1ccco1 ZINC000101211856 349661559 /nfs/dbraw/zinc/66/15/59/349661559.db2.gz IAQAPFODTMTNBE-GHXNOFRVSA-N 0 0 289.291 0.648 40 0 CCABRN O=C(CO)N1CC[C@@H]2[C@H](CC1)OCCN2c1cccnc1 ZINC000107255424 349736178 /nfs/dbraw/zinc/73/61/78/349736178.db2.gz XGLPWSGQQKZMAG-KGLIPLIRSA-N 0 0 291.351 0.270 40 0 CCABRN CS(=O)(=O)N(CCCC(N)=O)c1ccccc1F ZINC000113965808 349819943 /nfs/dbraw/zinc/81/99/43/349819943.db2.gz HAWUWVLYVTZLRE-UHFFFAOYSA-N 0 0 274.317 0.857 40 0 CCABRN CNC(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000193752451 529861425 /nfs/dbraw/zinc/86/14/25/529861425.db2.gz DCGJZEXFOSUNTM-UHFFFAOYSA-N 0 0 256.327 0.194 40 0 CCABRN CNC(=O)NCC1CCC(CNC(=O)NC)CC1 ZINC000001578794 347957338 /nfs/dbraw/zinc/95/73/38/347957338.db2.gz KVVRJFPRHMHPMK-UHFFFAOYSA-N 0 0 256.350 0.651 40 0 CCABRN CCOCC(=O)N[C@H]1Cc2cc(OC)c(OC)cc2[C@@H]1O ZINC000001607470 347958042 /nfs/dbraw/zinc/95/80/42/347958042.db2.gz LRMZJOUPYPTLOT-NHYWBVRUSA-N 0 0 295.335 0.815 40 0 CCABRN CNC(=S)N[C@H]1CCCC[C@@H]1NC(=S)NC ZINC000001628669 347958599 /nfs/dbraw/zinc/95/85/99/347958599.db2.gz CKAAMWWUFKCEPZ-YUMQZZPRSA-N 0 0 260.432 0.485 40 0 CCABRN CCOC(=O)C1=CC[C@H](n2cc(F)c(=O)[nH]c2=O)O1 ZINC000001635805 347958663 /nfs/dbraw/zinc/95/86/63/347958663.db2.gz ZDAQKASXJWDEJK-MRVPVSSYSA-N 0 0 270.216 0.042 40 0 CCABRN CNC(=S)N[C@@H]1CCCC[C@H]1NC(=S)NC ZINC000001628668 347958948 /nfs/dbraw/zinc/95/89/48/347958948.db2.gz CKAAMWWUFKCEPZ-HTQZYQBOSA-N 0 0 260.432 0.485 40 0 CCABRN CCCCC1C(=O)N=C(NCCC[C@@H]([NH3+])C(=O)[O-])NC1=O ZINC000001719873 347961523 /nfs/dbraw/zinc/96/15/23/347961523.db2.gz PCWHQTKECHRQCQ-SECBINFHSA-N 0 0 298.343 0.422 40 0 CCABRN CC[C@@H](C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001712830 347961755 /nfs/dbraw/zinc/96/17/55/347961755.db2.gz JVLWIYUGIAWBJL-SSDOTTSWSA-N 0 0 266.301 0.148 40 0 CCABRN Cc1cc(C)cc(OCC(=O)Nc2nnn(C)n2)c1 ZINC000000558094 347950597 /nfs/dbraw/zinc/95/05/97/347950597.db2.gz CUWWMYFGBGUTAH-UHFFFAOYSA-N 0 0 261.285 0.844 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)c2cccc(F)c2)n1 ZINC000000557642 347950629 /nfs/dbraw/zinc/95/06/29/347950629.db2.gz VOVVSGIKBPMZIN-UHFFFAOYSA-N 0 0 294.315 0.959 40 0 CCABRN O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1 ZINC000003842091 347986728 /nfs/dbraw/zinc/98/67/28/347986728.db2.gz JXTPXQCNAUAFSX-UMSGYPCISA-N 0 0 274.280 0.040 40 0 biogenic,in-vitro CCABRN COc1cccc(OC)c1C(=O)N1CCN(C=O)CC1 ZINC000013632293 348028077 /nfs/dbraw/zinc/02/80/77/348028077.db2.gz CHYXVDJGLHYBQI-UHFFFAOYSA-N 0 0 278.308 0.618 40 0 CCABRN Cc1cccc(CS(=O)(=O)N2CCN(C=O)CC2)c1 ZINC000013668481 348029064 /nfs/dbraw/zinc/02/90/64/348029064.db2.gz CFDNSRIOBSUZCF-UHFFFAOYSA-N 0 0 282.365 0.599 40 0 CCABRN COCCNC(=O)C(=O)NCCC1CCCCC1 ZINC000008104858 348010201 /nfs/dbraw/zinc/01/02/01/348010201.db2.gz NABQFWDCMBZWBH-UHFFFAOYSA-N 0 0 256.346 0.836 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccnc3)C(=O)[C@@H]12 ZINC000010004013 348015035 /nfs/dbraw/zinc/01/50/35/348015035.db2.gz PXQVMNTVKBPFAI-BIAAXOCRSA-N 0 0 256.261 0.915 40 0 CCABRN CS(=O)(=O)c1cc(=O)[nH]nc1-c1ccccc1 ZINC000013838442 348029973 /nfs/dbraw/zinc/02/99/73/348029973.db2.gz BQFOUFGSPLNHLO-UHFFFAOYSA-N 0 0 250.279 0.840 40 0 CCABRN CCCCN1C(=O)CN(NC(=O)c2cccnc2)C1=O ZINC000019502243 348063538 /nfs/dbraw/zinc/06/35/38/348063538.db2.gz ABYYETWIYUOUHU-UHFFFAOYSA-N 0 0 276.296 0.791 40 0 CCABRN CNc1ncccc1CN1CCO[C@@](C)(C(N)=O)C1 ZINC000019746896 348068931 /nfs/dbraw/zinc/06/89/31/348068931.db2.gz WYTVITOEELSPDK-CYBMUJFWSA-N 0 0 264.329 0.200 40 0 CCABRN CNC(=O)[C@]1(C)CN(Cc2cnn(C)c2C)CCO1 ZINC000019746967 348069134 /nfs/dbraw/zinc/06/91/34/348069134.db2.gz GRVCCDUFXWQULN-ZDUSSCGKSA-N 0 0 266.345 0.065 40 0 CCABRN COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000015324626 348040110 /nfs/dbraw/zinc/04/01/10/348040110.db2.gz LIEYGPLFVZEMQR-UHFFFAOYSA-N 0 0 255.295 0.914 40 0 CCABRN Nc1nonc1C(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000019342191 348060196 /nfs/dbraw/zinc/06/01/96/348060196.db2.gz ZCEATCCUVGEEPV-SECBINFHSA-N 0 0 291.311 0.812 40 0 CCABRN CCn1nccc1CNC(=O)Cn1nnc2ccccc21 ZINC000028235151 348105413 /nfs/dbraw/zinc/10/54/13/348105413.db2.gz LUOPRJZAVYYDOZ-UHFFFAOYSA-N 0 0 284.323 0.964 40 0 CCABRN O=C(N[C@H]1CCS(=O)(=O)C1)c1ccn(C2CCCC2)n1 ZINC000028575308 348107535 /nfs/dbraw/zinc/10/75/35/348107535.db2.gz POYHXDCKKFVRTO-JTQLQIEISA-N 0 0 297.380 0.915 40 0 CCABRN COC(=O)CN[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000026898117 348095892 /nfs/dbraw/zinc/09/58/92/348095892.db2.gz TWURHBCNFCRROK-SECBINFHSA-N 0 0 258.318 0.758 40 0 CCABRN CC[C@@H](C)Nc1nc(NC)nc(SCC(N)=O)n1 ZINC000026962411 348096741 /nfs/dbraw/zinc/09/67/41/348096741.db2.gz LJRYKYSQBLFZPU-ZCFIWIBFSA-N 0 0 270.362 0.701 40 0 CCABRN CCCCC(=O)N(CC(=O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000032641250 348136186 /nfs/dbraw/zinc/13/61/86/348136186.db2.gz KZNWRXXUWDKYRW-JTQLQIEISA-N 0 0 291.369 0.365 40 0 CCABRN O[C@@H]1CO[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O ZINC000035636350 348158842 /nfs/dbraw/zinc/15/88/42/348158842.db2.gz KRNWQNYQBBRLMC-LBELIVKGSA-N 0 0 252.266 0.221 40 0 CCABRN CN1CCN(C(=O)COC(=O)c2ccccc2F)CC1 ZINC000032124898 348130937 /nfs/dbraw/zinc/13/09/37/348130937.db2.gz DNFIFAMIBIJIFX-UHFFFAOYSA-N 0 0 280.299 0.757 40 0 CCABRN CN(C)C(=O)Cn1nc2n(C)c3ccccc3n2c1=O ZINC000057467198 348610815 /nfs/dbraw/zinc/61/08/15/348610815.db2.gz JTTIUEYJXGPDCX-UHFFFAOYSA-N 0 0 273.296 0.076 40 0 CCABRN CCOC(=O)[C@H](N)[C@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC000062724048 348669044 /nfs/dbraw/zinc/66/90/44/348669044.db2.gz CEEHCOWSYFANRT-GHMZBOCLSA-N 0 0 287.337 0.014 40 0 CCABRN COC[C@@H](C)NC(=O)[C@@H]1COc2ccccc2O1 ZINC000068968462 348828187 /nfs/dbraw/zinc/82/81/87/348828187.db2.gz VPKZSROPMJNVIL-SKDRFNHKSA-N 0 0 251.282 0.978 40 0 CCABRN CN(C)S(=O)(=O)N1CCN(C)[C@@H](c2ccccc2)C1 ZINC000074563494 348994839 /nfs/dbraw/zinc/99/48/39/348994839.db2.gz NETBFVDUJWWESV-CYBMUJFWSA-N 0 0 283.397 0.782 40 0 CCABRN COc1ccc([C@@H]2CC(=O)N=C3NNC(N)=C32)cc1 ZINC000136203829 350418493 /nfs/dbraw/zinc/41/84/93/350418493.db2.gz NSEIXKQDOUHTMH-VIFPVBQESA-N 0 0 258.281 0.386 40 0 CCABRN Cc1ccc(C(=O)NCCN2CCCS2(=O)=O)cn1 ZINC000147704768 350470231 /nfs/dbraw/zinc/47/02/31/350470231.db2.gz LRMOSYHKDOXLNC-UHFFFAOYSA-N 0 0 283.353 0.155 40 0 CCABRN CS(=O)(=O)N1CC[C@]2(C[C@@H](Oc3ncccn3)CO2)C1 ZINC000107225885 186163649 /nfs/dbraw/zinc/16/36/49/186163649.db2.gz SSYCGYMSJLNBJI-PWSUYJOCSA-N 0 0 299.352 0.048 40 0 CCABRN C[C@@H]1c2ncc(Cn3cncn3)n2CCN1[C@H]1CCOC1 ZINC000107218881 186163666 /nfs/dbraw/zinc/16/36/66/186163666.db2.gz LOKCBFVXKHNIPH-NEPJUHHUSA-N 0 0 288.355 0.688 40 0 CCABRN Cn1ccc(C(=O)N2CCC3(CCCNC3=O)CC2)n1 ZINC000108534412 186222494 /nfs/dbraw/zinc/22/24/94/186222494.db2.gz IEMZGZWBCFAYHA-UHFFFAOYSA-N 0 0 276.340 0.553 40 0 CCABRN Nc1cc(Br)cc(S(N)(=O)=O)c1 ZINC000169809224 350840948 /nfs/dbraw/zinc/84/09/48/350840948.db2.gz OMHCJSZERNZPJB-UHFFFAOYSA-N 0 0 251.105 0.679 40 0 CCABRN O=C(NCCCCCO)C(=O)NCc1ccc(F)cc1 ZINC000170389823 350845956 /nfs/dbraw/zinc/84/59/56/350845956.db2.gz BHKSGXBADGTGNN-UHFFFAOYSA-N 0 0 282.315 0.721 40 0 CCABRN O=CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000217390786 351947470 /nfs/dbraw/zinc/94/74/70/351947470.db2.gz MDMKWICWDAOTDI-SNVBAGLBSA-N 0 0 293.348 0.708 40 0 CCABRN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218073844 351953923 /nfs/dbraw/zinc/95/39/23/351953923.db2.gz HIRMSIAHMJIOFI-VXGBXAGGSA-N 0 0 286.349 0.177 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218522532 351959022 /nfs/dbraw/zinc/95/90/22/351959022.db2.gz QSYZRGCBUDMZIR-LOWVWBTDSA-N 0 0 283.349 0.678 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218578797 351959664 /nfs/dbraw/zinc/95/96/64/351959664.db2.gz DIXPNMYYHODTFO-JBLDHEPKSA-N 0 0 287.312 0.366 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218595311 351960335 /nfs/dbraw/zinc/96/03/35/351960335.db2.gz PHVWBXUKFDLYLZ-YWVKMMECSA-N 0 0 273.285 0.118 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@@H](CO)C(=O)[O-])cn1 ZINC000218765743 351961970 /nfs/dbraw/zinc/96/19/70/351961970.db2.gz HXMIPWREFVGJSX-JTQLQIEISA-N 0 0 268.317 0.224 40 0 CCABRN Cc1ccc(S(=O)(=O)N2CN3CCCN(C3)C2)cc1 ZINC000219781490 351969285 /nfs/dbraw/zinc/96/92/85/351969285.db2.gz YKWBTJGIBIHZIH-UHFFFAOYSA-N 0 0 281.381 0.880 40 0 CCABRN Nn1c(CN2CCCC2)nnc1CN1CCCC1 ZINC000225148594 352000119 /nfs/dbraw/zinc/00/01/19/352000119.db2.gz ZTSJCFPSLVIJCQ-UHFFFAOYSA-N 0 0 250.350 0.184 40 0 CCABRN COc1ccccc1C[C@H](C(=O)[O-])[NH+]1CCN(C)CC1 ZINC000225146928 352000152 /nfs/dbraw/zinc/00/01/52/352000152.db2.gz OUVIFEPGJZAOKK-CYBMUJFWSA-N 0 0 278.352 0.938 40 0 CCABRN C[C@@H](Oc1cccc(N)c1)C(=O)N1CC[NH2+][C@@H](C)C1 ZINC000225400107 352003415 /nfs/dbraw/zinc/00/34/15/352003415.db2.gz BTDODDJIHSVXHF-WDEREUQCSA-N 0 0 263.341 0.856 40 0 CCABRN CCS(=O)(=O)N(C)c1cccc(C(=O)NC)c1 ZINC000225966385 352018225 /nfs/dbraw/zinc/01/82/25/352018225.db2.gz VQNKPLOMLPQEMU-UHFFFAOYSA-N 0 0 256.327 0.832 40 0 CCABRN Cc1cccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1 ZINC000225962038 352018575 /nfs/dbraw/zinc/01/85/75/352018575.db2.gz XTVFSEFLAYRJBG-UHFFFAOYSA-N 0 0 285.369 0.672 40 0 CCABRN CCCC(=O)NC(=S)N1CCC(C(N)=O)CC1 ZINC000226346270 352024186 /nfs/dbraw/zinc/02/41/86/352024186.db2.gz DFDDHOIOZLDUBN-UHFFFAOYSA-N 0 0 257.359 0.385 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccncc2)CCN1C(C)C ZINC000257199720 352552165 /nfs/dbraw/zinc/55/21/65/352552165.db2.gz AAPDLQMKKBLJJD-ZDUSSCGKSA-N 0 0 290.367 0.362 40 0 CCABRN CNS(=O)(=O)c1ccc(OCC(=O)OC)cc1 ZINC000298832741 353973122 /nfs/dbraw/zinc/97/31/22/353973122.db2.gz ACCWCZRBOLHDHT-UHFFFAOYSA-N 0 0 259.283 0.147 40 0 CCABRN CCOC[C@H]1CN(c2ccc3nncn3n2)Cc2ccnn21 ZINC000306135076 354172967 /nfs/dbraw/zinc/17/29/67/354172967.db2.gz OHFZKDBOAMCANR-GFCCVEGCSA-N 0 0 299.338 0.919 40 0 CCABRN COCCN1CCN(C(=O)NC2CC(F)(F)C2)CC1=O ZINC000332442872 354673037 /nfs/dbraw/zinc/67/30/37/354673037.db2.gz KNBJEBYDUCACEA-UHFFFAOYSA-N 0 0 291.298 0.284 40 0 CCABRN CC(C)Nc1cc(C(F)(F)F)nc(N[C@H](C)CO)n1 ZINC000328995216 202144555 /nfs/dbraw/zinc/14/45/55/202144555.db2.gz JHICRXBBMOZIBE-SSDOTTSWSA-N 0 0 278.278 0.952 40 0 CCABRN CCOCC(=O)N1CC2(C1)OCC[C@@H]2CCOC ZINC000575404130 359043677 /nfs/dbraw/zinc/04/36/77/359043677.db2.gz QAFXCFUARQNFAU-NSHDSACASA-N 0 0 257.330 0.677 40 0 CCABRN CCCC(=O)N1Cc2ccnn2[C@H](C(=O)NCCOC)C1 ZINC000575406307 359043746 /nfs/dbraw/zinc/04/37/46/359043746.db2.gz ZPBYTHDBIJVKFY-LBPRGKRZSA-N 0 0 294.355 0.329 40 0 CCABRN CCCS(=O)(=O)N1CC2(C1)C[C@@H](OCC)CCO2 ZINC000575406879 359043874 /nfs/dbraw/zinc/04/38/74/359043874.db2.gz WTNAWLZDYMCWCM-NSHDSACASA-N 0 0 277.386 0.996 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1conc1C ZINC000585276653 359258561 /nfs/dbraw/zinc/25/85/61/359258561.db2.gz GYSLANIXEYNOLY-CYBMUJFWSA-N 0 0 281.312 0.480 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ncoc1C ZINC000585278135 359259374 /nfs/dbraw/zinc/25/93/74/359259374.db2.gz QWDKQPQTLXGLNT-AWEZNQCLSA-N 0 0 295.339 0.740 40 0 CCABRN CNC(=O)C[C@H]1CN(Cc2cccnc2)Cc2ccnn21 ZINC000585112271 359249816 /nfs/dbraw/zinc/24/98/16/359249816.db2.gz NZFVFDSDTFZNLP-AWEZNQCLSA-N 0 0 285.351 0.971 40 0 CCABRN CO[C@]1(CCC(N)=O)CCCN(Cc2cc[nH]n2)C1 ZINC000585277714 359259667 /nfs/dbraw/zinc/25/96/67/359259667.db2.gz XGCQKBDQOFACOM-ZDUSSCGKSA-N 0 0 266.345 0.656 40 0 CCABRN CNC(=O)CC[C@@]1(OC)CCCN(Cc2ncc[nH]2)C1 ZINC000585275239 359256740 /nfs/dbraw/zinc/25/67/40/359256740.db2.gz AXHIOWKSSWFPAT-AWEZNQCLSA-N 0 0 280.372 0.917 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cnco1 ZINC000585276504 359257746 /nfs/dbraw/zinc/25/77/46/359257746.db2.gz PCLYRZDWUDUACN-ZDUSSCGKSA-N 0 0 281.312 0.432 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1conc1C ZINC000585276776 359257912 /nfs/dbraw/zinc/25/79/12/359257912.db2.gz IRMMSSUIRHFINA-CQSZACIVSA-N 0 0 295.339 0.740 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1coc(C)n1 ZINC000585275847 359257970 /nfs/dbraw/zinc/25/79/70/359257970.db2.gz ALMSTNPNHDHFOC-CQSZACIVSA-N 0 0 295.339 0.740 40 0 CCABRN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1coc(C)n1 ZINC000585275836 359258084 /nfs/dbraw/zinc/25/80/84/359258084.db2.gz ALMSTNPNHDHFOC-AWEZNQCLSA-N 0 0 295.339 0.740 40 0 CCABRN CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1cncc(C)c1 ZINC000585287763 359260324 /nfs/dbraw/zinc/26/03/24/359260324.db2.gz FHQOWQUXWAHHRB-MCIONIFRSA-N 0 0 294.351 0.220 40 0 CCABRN Cn1cc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)cn1 ZINC000585288951 359262280 /nfs/dbraw/zinc/26/22/80/359262280.db2.gz LOGRGTGNHYENEV-ZDUSSCGKSA-N 0 0 263.297 0.384 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccnc(C)c2)[C@@H]1OC ZINC000585287978 359262338 /nfs/dbraw/zinc/26/23/38/359262338.db2.gz KOUIZBCBXIAIEF-MCIONIFRSA-N 0 0 294.351 0.891 40 0 CCABRN CC(=O)N[C@@H](C(=O)Nc1ccc2c(n1)OCCO2)C(C)C ZINC000622158135 367060590 /nfs/dbraw/zinc/06/05/90/367060590.db2.gz GRYAUWXRSMJZJT-GFCCVEGCSA-N 0 0 293.323 0.374 40 0 CCABRN CN(C)c1nc(NCc2cnc(C(C)(C)C)nc2)n[nH]1 ZINC000331095846 203537138 /nfs/dbraw/zinc/53/71/38/203537138.db2.gz AAYJNGJLQYARLQ-UHFFFAOYSA-N 0 0 275.360 0.992 40 0 CCABRN O=C([O-])[C@H]([C@@H]1[NH2+]CCS1)N1C(=O)c2ccccc2C1=O ZINC000001707358 304174048 /nfs/dbraw/zinc/17/40/48/304174048.db2.gz QNFIQGFJXILBFE-VHSXEESVSA-N 0 0 292.316 0.398 40 0 in-vitro CCABRN NS(=O)(=O)c1ccc2c(c1)nnn2-c1ccc(O)cc1 ZINC000255190108 189996594 /nfs/dbraw/zinc/99/65/94/189996594.db2.gz VBKKFGAXTVLEEU-UHFFFAOYSA-N 0 0 290.304 0.774 40 0 CCABRN OCCn1cc(NCc2cnn(CC(F)F)c2)cn1 ZINC000256049724 190002347 /nfs/dbraw/zinc/00/23/47/190002347.db2.gz BDHXCJVNEQTTPB-UHFFFAOYSA-N 0 0 271.271 0.949 40 0 CCABRN CC(C)Cn1nccc1CNc1cc(C(N)=O)n(C)n1 ZINC000256053159 190004071 /nfs/dbraw/zinc/00/40/71/190004071.db2.gz QGVMVOCOVPJPJZ-UHFFFAOYSA-N 0 0 276.344 0.984 40 0 CCABRN COc1ccc(NC=c2sc3ncnn3c2=O)cc1 ZINC000256055875 190006179 /nfs/dbraw/zinc/00/61/79/190006179.db2.gz XHUIDWOGZOOORH-POHAHGRESA-N 0 0 274.305 0.729 40 0 CCABRN CC(=O)N1CCO[C@@](C)(C(=O)NCc2cccnc2)C1 ZINC000257216655 190013891 /nfs/dbraw/zinc/01/38/91/190013891.db2.gz CVNPNSZITNPCAL-CQSZACIVSA-N 0 0 277.324 0.335 40 0 CCABRN COCCC(=O)N1CC[C@@H](c2nc(CN(C)C)c[nH]2)C1 ZINC000257230243 190016350 /nfs/dbraw/zinc/01/63/50/190016350.db2.gz GBLFQYRPQCPECM-LLVKDONJSA-N 0 0 280.372 0.824 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2nccc3ccccc32)CCO1 ZINC000257229147 190016463 /nfs/dbraw/zinc/01/64/63/190016463.db2.gz FWVNTXFXMPNRKE-INIZCTEOSA-N 0 0 299.330 0.951 40 0 CCABRN CO[C@@H]1CCCC[C@@H](NC(=O)CCCn2cncn2)[C@H]1O ZINC000257237521 190017641 /nfs/dbraw/zinc/01/76/41/190017641.db2.gz HGWXSPBHMHVPJG-YRGRVCCFSA-N 0 0 296.371 0.493 40 0 CCABRN Cc1c[nH]nc1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000257248430 190019945 /nfs/dbraw/zinc/01/99/45/190019945.db2.gz JDRLZJMAOFYMES-SNVBAGLBSA-N 0 0 257.359 0.932 40 0 CCABRN CN(C(=O)c1cccc2c1OCCO2)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257269879 190023738 /nfs/dbraw/zinc/02/37/38/190023738.db2.gz MRUHBJDRPFWUNK-NQBHXWOUSA-N 0 0 293.319 0.414 40 0 CCABRN C[C@]1(c2ncc(CNS(C)(=O)=O)cn2)CCCCO1 ZINC000257280927 190025293 /nfs/dbraw/zinc/02/52/93/190025293.db2.gz OMZGDIOYXCOPNY-GFCCVEGCSA-N 0 0 285.369 0.942 40 0 CCABRN Nc1cccc([C@@H]2CN(C(=O)c3cc[nH]n3)CCO2)n1 ZINC000257278594 190025451 /nfs/dbraw/zinc/02/54/51/190025451.db2.gz OCWBIFOKLRXYAV-NSHDSACASA-N 0 0 273.296 0.601 40 0 CCABRN CN(C)S(=O)(=O)N1CC[C@@H]2[C@H](C1)CCCC(=O)N2C ZINC000257283010 190026247 /nfs/dbraw/zinc/02/62/47/190026247.db2.gz OWJCQWQILGAHIR-WDEREUQCSA-N 0 0 289.401 0.126 40 0 CCABRN Cc1cc(C(=O)N2CC[C@@H](c3cc[nH]n3)C2)[nH]c(=O)n1 ZINC000257284541 190026317 /nfs/dbraw/zinc/02/63/17/190026317.db2.gz PDBZHVTUSWQQIJ-SECBINFHSA-N 0 0 273.296 0.843 40 0 CCABRN CN(C[C@@]1(O)CCN(c2cnccn2)C1)C(=O)CC1CC1 ZINC000257289113 190027494 /nfs/dbraw/zinc/02/74/94/190027494.db2.gz PXAIUBHUJCROON-HNNXBMFYSA-N 0 0 290.367 0.676 40 0 CCABRN CNC(=O)[C@H]1CN(C)CCN1C(=O)c1ccc(F)cc1 ZINC000257307647 190031576 /nfs/dbraw/zinc/03/15/76/190031576.db2.gz SZQQPNIMBFBXLQ-GFCCVEGCSA-N 0 0 279.315 0.328 40 0 CCABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(Cc2ncc[nH]2)C1 ZINC000257311026 190031665 /nfs/dbraw/zinc/03/16/65/190031665.db2.gz UHPYWXUWAJFUNW-VIFPVBQESA-N 0 0 295.368 0.526 40 0 CCABRN COc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1F ZINC000257299048 190029128 /nfs/dbraw/zinc/02/91/28/190029128.db2.gz RONIADVLOJGEGL-AWEZNQCLSA-N 0 0 296.298 0.551 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)CCc2cccnc2)CCO1 ZINC000257297667 190029707 /nfs/dbraw/zinc/02/97/07/190029707.db2.gz RIJISZAUGKLQOM-AWEZNQCLSA-N 0 0 277.324 0.117 40 0 CCABRN Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)c3cn[nH]c3)C2)n1 ZINC000257308984 190031124 /nfs/dbraw/zinc/03/11/24/190031124.db2.gz TZAMCJQEBFIXNB-SECBINFHSA-N 0 0 281.341 0.619 40 0 CCABRN CN(C(=O)c1cnn(C)c1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257315910 190032543 /nfs/dbraw/zinc/03/25/43/190032543.db2.gz VDFQEFBTJBAOBH-JHJVBQTASA-N 0 0 289.339 0.453 40 0 CCABRN CCOc1ncccc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000257329109 190034572 /nfs/dbraw/zinc/03/45/72/190034572.db2.gz XIMBPNMTVOSGMP-CQSZACIVSA-N 0 0 293.323 0.197 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(Cc2cnccn2)CCO1 ZINC000257327016 190035156 /nfs/dbraw/zinc/03/51/56/190035156.db2.gz WZNIQNDBELCPPH-ZDUSSCGKSA-N 0 0 264.329 0.156 40 0 CCABRN Cc1c[nH]c([C@H]2CCCN2C(=O)Cn2cccnc2=O)n1 ZINC000257335669 190036003 /nfs/dbraw/zinc/03/60/03/190036003.db2.gz YLIOJTMZBFSZFX-LLVKDONJSA-N 0 0 287.323 0.639 40 0 CCABRN Cc1cn(C)c([C@@H]2CCN(C(=O)Cn3cccn3)C2)n1 ZINC000257335005 190036188 /nfs/dbraw/zinc/03/61/88/190036188.db2.gz YIGZMAHAGLWQAY-GFCCVEGCSA-N 0 0 273.340 0.941 40 0 CCABRN O=S1(=O)C[C@@H]2CN(Cc3ccccc3)C[C@H](C1)[C@H]2O ZINC000100558582 285073472 /nfs/dbraw/zinc/07/34/72/285073472.db2.gz WGQNFAJGOPSXRT-BTTYYORXSA-N 0 0 281.377 0.524 40 0 CCABRN CCc1nnc(SCC(=O)Nc2ccccn2)n1N ZINC000020842774 256798834 /nfs/dbraw/zinc/79/88/34/256798834.db2.gz CQJZQGSCYDEFMG-UHFFFAOYSA-N 0 0 278.341 0.680 40 0 CCABRN CC1=C(C(N)=O)C(c2ccncc2)C(C(N)=O)=C(C)N1 ZINC000019418604 388793378 /nfs/dbraw/zinc/79/33/78/388793378.db2.gz HCGLKLYYPAMIJH-UHFFFAOYSA-N 0 0 272.308 0.287 40 0 CCABRN CN1CCc2c3c(N)n[nH]c3nc(N3CCOCC3)c2C1 ZINC000005400206 388762163 /nfs/dbraw/zinc/76/21/63/388762163.db2.gz GKRRHLIUZRRVQS-UHFFFAOYSA-N 0 0 288.355 0.365 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)NCCc1ccccc1 ZINC000012156280 388778375 /nfs/dbraw/zinc/77/83/75/388778375.db2.gz NQAYYXFIZKYTPZ-UHFFFAOYSA-N 0 0 296.330 0.855 40 0 CCABRN Nc1ncc(S(N)(=O)=O)cc1Br ZINC000026459573 388822726 /nfs/dbraw/zinc/82/27/26/388822726.db2.gz XXYFPGBHSSVOMR-UHFFFAOYSA-N 0 0 252.093 0.074 40 0 CCABRN CCOC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000047647251 388881315 /nfs/dbraw/zinc/88/13/15/388881315.db2.gz PXRKFLWXLJNMQR-JTQLQIEISA-N 0 0 256.302 0.466 40 0 CCABRN COCCNC(=O)CCc1nc(-c2cccnc2)no1 ZINC000048482542 388892575 /nfs/dbraw/zinc/89/25/75/388892575.db2.gz JKMPVAMRJGYELW-UHFFFAOYSA-N 0 0 276.296 0.827 40 0 CCABRN O=C(c1conc1[C@H]1CCCCN1)N1CCOCC1 ZINC000072208439 388959491 /nfs/dbraw/zinc/95/94/91/388959491.db2.gz PZRVGDVJYXTRKT-LLVKDONJSA-N 0 0 265.313 0.962 40 0 CCABRN CN1CCC(c2ncncc2S(C)(=O)=O)CC1 ZINC000072369476 388961750 /nfs/dbraw/zinc/96/17/50/388961750.db2.gz VCCOTBRGFZGXCM-UHFFFAOYSA-N 0 0 255.343 0.689 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN(C(=O)N2CCOCC2)C1 ZINC000096187788 389048081 /nfs/dbraw/zinc/04/80/81/389048081.db2.gz KBAMOQLQSSGVNX-GFCCVEGCSA-N 0 0 294.355 0.414 40 0 CCABRN CNC(=O)C[C@@H]1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2O1 ZINC000096217565 389052906 /nfs/dbraw/zinc/05/29/06/389052906.db2.gz HWUOXVOYWOZYCW-GARJFASQSA-N 0 0 292.339 0.215 40 0 CCABRN CC(=O)N1CCOC[C@@]2(CN(Cc3ccoc3)CCO2)C1 ZINC000096229521 389054236 /nfs/dbraw/zinc/05/42/36/389054236.db2.gz MUXXLWIOKIENJD-OAHLLOKOSA-N 0 0 294.351 0.729 40 0 CCABRN CCS(=O)(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096245063 389056201 /nfs/dbraw/zinc/05/62/01/389056201.db2.gz HHWSHTAAOXTKCI-MNOVXSKESA-N 0 0 272.370 0.136 40 0 CCABRN CN(C)C(=O)N1Cc2nc(C(=O)NC3CC3)oc2C1 ZINC000096266062 389057624 /nfs/dbraw/zinc/05/76/24/389057624.db2.gz KDLARROQOVGUIT-UHFFFAOYSA-N 0 0 264.285 0.564 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(N)cc1 ZINC000096521945 389064116 /nfs/dbraw/zinc/06/41/16/389064116.db2.gz KPASONHDCVQWDW-QWRGUYRKSA-N 0 0 259.327 0.098 40 0 CCABRN CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1C ZINC000101507442 389072742 /nfs/dbraw/zinc/07/27/42/389072742.db2.gz OCWRIZLQAKGMPN-GCDPNZCJSA-N 0 0 286.324 0.705 40 0 CCABRN CCOC(=O)[C@@H](N)[C@@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC000095890220 389042582 /nfs/dbraw/zinc/04/25/82/389042582.db2.gz CEEHCOWSYFANRT-QWRGUYRKSA-N 0 0 287.337 0.014 40 0 CCABRN CN(C)C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096054029 389043992 /nfs/dbraw/zinc/04/39/92/389043992.db2.gz PHSFWPWFAAEPGN-QWRGUYRKSA-N 0 0 261.329 0.526 40 0 CCABRN CC(C)N1CCc2ncn(C)c2[C@@H]1C(=O)N1CCOCC1 ZINC000096147150 389045816 /nfs/dbraw/zinc/04/58/16/389045816.db2.gz LBTUICDOCMSANM-CQSZACIVSA-N 0 0 292.383 0.587 40 0 CCABRN CCCS(=O)(=O)N1CCOC[C@H]1c1nc(C)c[nH]1 ZINC000205686192 389130318 /nfs/dbraw/zinc/13/03/18/389130318.db2.gz SFKDBPNFGWDFMY-JTQLQIEISA-N 0 0 273.358 0.831 40 0 CCABRN Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218250776 389136683 /nfs/dbraw/zinc/13/66/83/389136683.db2.gz UVJBVJMFMUZMMX-NWDGAFQWSA-N 0 0 270.350 0.476 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)COC ZINC000242701937 389202627 /nfs/dbraw/zinc/20/26/27/389202627.db2.gz WTTSKPVGLLSZHS-JHJVBQTASA-N 0 0 269.366 0.931 40 0 CCABRN CC(=O)N1CCN[C@@H](C(=O)NC2CCCCC2)C1 ZINC000257322604 389269870 /nfs/dbraw/zinc/26/98/70/389269870.db2.gz WGQWOCMIHXEKAY-GFCCVEGCSA-N 0 0 253.346 0.256 40 0 CCABRN CNC(=O)c1cc(S(=O)(=O)NCCCO)ccc1C ZINC000408592958 389375302 /nfs/dbraw/zinc/37/53/02/389375302.db2.gz LDJKUTLTPPTCMJ-UHFFFAOYSA-N 0 0 286.353 0.015 40 0 CCABRN O=C1NCC[C@@]12CN(Cc1cn[nH]c1)CC(F)(F)C2 ZINC000585093433 390356991 /nfs/dbraw/zinc/35/69/91/390356991.db2.gz WIOSXWOMKZDHGR-LLVKDONJSA-N 0 0 270.283 0.757 40 0 CCABRN CCN(Cc1ccc(C)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575420078 390839349 /nfs/dbraw/zinc/83/93/49/390839349.db2.gz FJUBMSVJPYFOIP-KGLIPLIRSA-N 0 0 283.393 0.975 40 0 CCABRN O=C(N[C@@H]1C=CS(=O)(=O)C1)OCCN1CCCCC1 ZINC000575423604 390840451 /nfs/dbraw/zinc/84/04/51/390840451.db2.gz OVQUTWOMCFXLOM-LLVKDONJSA-N 0 0 288.369 0.509 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CO)CO ZINC000218014234 130765254 /nfs/dbraw/zinc/76/52/54/130765254.db2.gz CHYYLLUPMFXCBW-MNOVXSKESA-N 0 0 256.323 0.168 40 0 CCABRN CCO[C@H]1CO[C@]2(C1)CCCN(S(=O)(=O)N(C)C)C2 ZINC000096107233 286454466 /nfs/dbraw/zinc/45/44/66/286454466.db2.gz VZMXRZWQLBBYET-NEPJUHHUSA-N 0 0 292.401 0.453 40 0 CCABRN CS(=O)(=O)N1CCC2(CCN(c3ncccn3)C2)CC1 ZINC000096046610 286605106 /nfs/dbraw/zinc/60/51/06/286605106.db2.gz VGTGAQGVKZLWMK-UHFFFAOYSA-N 0 0 296.396 0.729 40 0 CCABRN NC(=O)C[C@H](N)C(=O)Nc1ccc2ccccc2c1 ZINC000004899577 170037984 /nfs/dbraw/zinc/03/79/84/170037984.db2.gz LMENXDIQSZMBBL-LBPRGKRZSA-N 0 0 257.293 0.981 40 0 in-vitro CCABRN O[C@@H]1CO[C@@H](n2cnc3c2nc[nH]c3=S)C[C@@H]1O ZINC000004994276 170051811 /nfs/dbraw/zinc/05/18/11/170051811.db2.gz DNJHFWOQNAQCAI-RRKCRQDMSA-N 0 0 268.298 0.130 40 0 CCABRN Cn1c(=O)cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n(C)c1=O ZINC000005059089 170062081 /nfs/dbraw/zinc/06/20/81/170062081.db2.gz WCWJCTRLOWHBFF-IVZWLZJFSA-N 0 0 277.324 0.459 40 0 CCABRN C[C@H]1CC[C@@H](O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 ZINC000005082357 170064760 /nfs/dbraw/zinc/06/47/60/170064760.db2.gz LREJCOUCRDOELB-JTLRNRKASA-N 0 0 269.341 0.587 40 0 CCABRN COCCNC(=O)C(=O)Nc1ccc(OC)c(OC)c1 ZINC000005251301 170079588 /nfs/dbraw/zinc/07/95/88/170079588.db2.gz ZMDCCTDCTTZAPR-UHFFFAOYSA-N 0 0 282.296 0.405 40 0 CCABRN CN1CCN(NC(=S)C(=O)Nc2nccs2)CC1 ZINC000005719733 170132700 /nfs/dbraw/zinc/13/27/00/170132700.db2.gz ABFQLEBHJNDMKK-UHFFFAOYSA-N 0 0 285.398 0.161 40 0 CCABRN CCS[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2cncnc21 ZINC000005743322 170136160 /nfs/dbraw/zinc/13/61/60/170136160.db2.gz HRCCURJNTUXVFQ-GUDRVLHUSA-N 0 0 296.352 0.199 40 0 CCABRN O=C1NC(=S)N[C@@H]1Cc1ccc2c(c1)OCO2 ZINC000005770875 170139294 /nfs/dbraw/zinc/13/92/94/170139294.db2.gz HVFNEVPWAAWRTB-SSDOTTSWSA-N 0 0 250.279 0.331 40 0 CCABRN COCCC[NH2+][C@@H](CC(=O)Nc1ccccc1O)C(=O)[O-] ZINC000008486721 170337817 /nfs/dbraw/zinc/33/78/17/170337817.db2.gz MWPSKQQSEJIWQA-NSHDSACASA-N 0 0 296.323 0.800 40 0 CCABRN [NH3+][C@H](CC(=O)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000008628506 170343558 /nfs/dbraw/zinc/34/35/58/170343558.db2.gz WZVYYIARSVMVEE-SECBINFHSA-N 0 0 266.253 0.241 40 0 CCABRN CCS(=O)(=O)C(=C1OCCS1)S(=O)(=O)CC ZINC000020190317 171056751 /nfs/dbraw/zinc/05/67/51/171056751.db2.gz IQKRAEYTKWULMI-UHFFFAOYSA-N 0 0 286.396 0.746 40 0 CCABRN Cc1ccc(CCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 ZINC000020367022 171165699 /nfs/dbraw/zinc/16/56/99/171165699.db2.gz LRMRULYIIIPJBJ-UHFFFAOYSA-N 0 0 273.292 0.943 40 0 CCABRN COc1cccc(/C=C/[C@H]2O[C@@H](C)[C@H](O)[C@@H]2O)c1CO ZINC000032296429 171723939 /nfs/dbraw/zinc/72/39/39/171723939.db2.gz JGUADRHIBCXAFH-XAUFSTHISA-N 0 0 280.320 0.710 40 0 in-vitro CCABRN COc1ccc(S(N)(=O)=O)cc1N1CCCC1=O ZINC000038772672 174154849 /nfs/dbraw/zinc/15/48/49/174154849.db2.gz XRFNTPHUIYNTNL-UHFFFAOYSA-N 0 0 270.310 0.469 40 0 CCABRN CC(C)(C)OC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000040166209 174197684 /nfs/dbraw/zinc/19/76/84/174197684.db2.gz OEKPIVWTNIDKNX-SSDOTTSWSA-N 0 0 251.373 0.863 40 0 CCABRN COc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000040167044 174198971 /nfs/dbraw/zinc/19/89/71/174198971.db2.gz CWMFOUWECLJMSB-QWRGUYRKSA-N 0 0 282.321 0.390 40 0 CCABRN COCCOC(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040168997 174199972 /nfs/dbraw/zinc/19/99/72/174199972.db2.gz PJPZEJIQFSAGQC-VIFPVBQESA-N 0 0 267.372 0.101 40 0 CCABRN Cn1c(=O)n2n(c1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H]1C1CCC2CC1 ZINC000045071247 175301601 /nfs/dbraw/zinc/30/16/01/175301601.db2.gz VZEYQDKAECHXEM-BEAPMJEYSA-N 0 0 261.325 0.900 40 0 CCABRN CNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 ZINC000046467540 175397151 /nfs/dbraw/zinc/39/71/51/175397151.db2.gz GNDVZVHTKRBCIT-NSHDSACASA-N 0 0 298.364 0.504 40 0 CCABRN CCNC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2)cc1 ZINC000067896904 175800727 /nfs/dbraw/zinc/80/07/27/175800727.db2.gz OMOLBEUQCMUPCE-DGCLKSJQSA-N 0 0 293.323 0.376 40 0 biogenic,in-vitro CCABRN Cc1nc([C@@H]2CCCN(CC(=O)N(C)C)C2)no1 ZINC000072348517 176373760 /nfs/dbraw/zinc/37/37/60/176373760.db2.gz MVWRDXAWYIBOBG-SNVBAGLBSA-N 0 0 252.318 0.646 40 0 CCABRN O=C(NCc1cccnc1)[C@H]1CN(c2ncccn2)CCO1 ZINC000072355757 176375198 /nfs/dbraw/zinc/37/51/98/176375198.db2.gz IZSVDXSLJLHZIY-CYBMUJFWSA-N 0 0 299.334 0.393 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2cncs2)CCN1C(C)C ZINC000072368442 176383155 /nfs/dbraw/zinc/38/31/55/176383155.db2.gz URRDYVDECMMQAW-JTQLQIEISA-N 0 0 296.396 0.424 40 0 CCABRN CN(C)C(=O)CCc1cncc([C@@H]2CN(C)CCO2)n1 ZINC000072379105 176386233 /nfs/dbraw/zinc/38/62/33/176386233.db2.gz RDZGQXKITYUQLK-ZDUSSCGKSA-N 0 0 278.356 0.501 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)CCO1 ZINC000072379476 176386808 /nfs/dbraw/zinc/38/68/08/176386808.db2.gz QHWYCCXCEHWGON-LBPRGKRZSA-N 0 0 262.309 0.203 40 0 CCABRN CNc1cncc(C2CCN(S(C)(=O)=O)CC2)n1 ZINC000072381669 176387454 /nfs/dbraw/zinc/38/74/54/176387454.db2.gz ZDITYKMNCPTZIL-UHFFFAOYSA-N 0 0 270.358 0.657 40 0 CCABRN O=C(c1cnccn1)N1CCO[C@@H](c2cc[nH]n2)C1 ZINC000072385263 176390114 /nfs/dbraw/zinc/39/01/14/176390114.db2.gz MZYOGTGABXFMOE-LLVKDONJSA-N 0 0 259.269 0.413 40 0 CCABRN Cc1nc([C@H]2CN(C)CCO2)cc(N(C)CCO)n1 ZINC000072386833 176392045 /nfs/dbraw/zinc/39/20/45/176392045.db2.gz QLIAPSMMWLTDJL-GFCCVEGCSA-N 0 0 266.345 0.217 40 0 CCABRN CC(C)n1cc(S(=O)(=O)N2CCC(O)CC2)cn1 ZINC000076556564 177037580 /nfs/dbraw/zinc/03/75/80/177037580.db2.gz BVQUSKRSIWMQIY-UHFFFAOYSA-N 0 0 273.358 0.609 40 0 CCABRN CC(C)NC(=O)CCc1ccc(S(N)(=O)=O)cc1 ZINC000088318025 260231911 /nfs/dbraw/zinc/23/19/11/260231911.db2.gz FLCMVEOOOKACMD-UHFFFAOYSA-N 0 0 270.354 0.791 40 0 CCABRN COCCN1CN(n2cnnc2)Cn2c3ccccc3nc21 ZINC000009264929 277530529 /nfs/dbraw/zinc/53/05/29/277530529.db2.gz RQXSKHFOHMNRMP-UHFFFAOYSA-N 0 0 299.338 0.647 40 0 CCABRN CC(=O)N1CCC[C@@H]1c1noc2c1C(=O)N(C)CC2 ZINC000257285298 278017237 /nfs/dbraw/zinc/01/72/37/278017237.db2.gz PGMVMZJAHFRXIR-SECBINFHSA-N 0 0 263.297 0.986 40 0 CCABRN CC(C)N1C(=O)CO[C@H]2CN(C(=O)C3CC3)C[C@H]21 ZINC000067897564 279467212 /nfs/dbraw/zinc/46/72/12/279467212.db2.gz GGUGOVVMUZSYEC-MNOVXSKESA-N 0 0 252.314 0.243 40 0 biogenic,in-vitro CCABRN CN1c2ccccc2O[C@H]2C[C@@H](C1=O)N(S(C)(=O)=O)C2 ZINC000096111730 290320422 /nfs/dbraw/zinc/32/04/22/290320422.db2.gz ZLJUGCFIHSHHNL-ONGXEEELSA-N 0 0 296.348 0.444 40 0 biogenic,in-vitro CCABRN COP(=O)(OC)C(NC=O)P(=O)(OC)OC ZINC000001643274 293376412 /nfs/dbraw/zinc/37/64/12/293376412.db2.gz SNRSCDLUCQHRNF-UHFFFAOYSA-N 0 0 275.134 0.988 40 0 CCABRN Cc1cc(C)n2ncc(C(=O)N[C@H]3CCCNC3=O)c2n1 ZINC000019116567 301259865 /nfs/dbraw/zinc/25/98/65/301259865.db2.gz IWMDXCNEHVQOOY-NSHDSACASA-N 0 0 287.323 0.355 40 0 CCABRN Cc1cc(C)n2ncc(C(=O)N[C@@H]3CCCNC3=O)c2n1 ZINC000019116565 301260265 /nfs/dbraw/zinc/26/02/65/301260265.db2.gz IWMDXCNEHVQOOY-LLVKDONJSA-N 0 0 287.323 0.355 40 0 CCABRN O=C([O-])CC[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000062717834 327915130 /nfs/dbraw/zinc/91/51/30/327915130.db2.gz PQEBRZPGRJHUGH-UHFFFAOYSA-N 0 0 250.302 0.641 40 0 CCABRN CC(C)(C)OC(=O)[C@@H](C(=O)[O-])[C@@H]([NH3+])Cc1ccncc1 ZINC000071610480 327105012 /nfs/dbraw/zinc/10/50/12/327105012.db2.gz YHLCLOHHEMWMIK-WDEREUQCSA-N 0 0 280.324 0.994 40 0 CCABRN C[C@@H]1CCC[C@@H](N2CN=C(NS(C)(=O)=O)NC2)[C@H]1C ZINC000253571478 334439204 /nfs/dbraw/zinc/43/92/04/334439204.db2.gz OZPLGMFKXGJMJB-OUAUKWLOSA-N 0 0 288.417 0.537 40 0 CCABRN COC(=O)c1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1 ZINC000409378573 534243605 /nfs/dbraw/zinc/24/36/05/534243605.db2.gz QDVCETAFWMBFCV-SNVBAGLBSA-N 0 0 272.264 0.649 40 0 CCABRN CCCCn1nnc(NC(=S)NC(=O)C(C)C)n1 ZINC000006890893 517578129 /nfs/dbraw/zinc/57/81/29/517578129.db2.gz NIRVKLFFTMWWRJ-UHFFFAOYSA-N 0 0 270.362 0.942 40 0 CCABRN O=CN1N=C(c2ccncc2)C[C@@]1(O)C(F)(F)F ZINC000408737622 518202739 /nfs/dbraw/zinc/20/27/39/518202739.db2.gz FBLXIFXIOHZAOC-SECBINFHSA-N 0 0 259.187 0.899 40 0 CCABRN COC(=O)c1cc(N2CCOCC2)nc(Cl)n1 ZINC000003122426 536514135 /nfs/dbraw/zinc/51/41/35/536514135.db2.gz CDCIGVQBAPSRTQ-UHFFFAOYSA-N 0 0 257.677 0.753 40 0 CCABRN CC(C)n1nc(N)cc1C(=O)NC[C@@H]1CCCO1 ZINC000685936489 567104057 /nfs/dbraw/zinc/10/40/57/567104057.db2.gz AKAONBYECDHZOX-VIFPVBQESA-N 0 0 252.318 0.955 40 0 CCABRN CC(C)n1nc(N)cc1C(=O)NCCCN1CCOCC1 ZINC000685936637 567104072 /nfs/dbraw/zinc/10/40/72/567104072.db2.gz MOGKXTQFLZLPSY-UHFFFAOYSA-N 0 0 295.387 0.498 40 0 CCABRN O=S(=O)(NCCCO)c1ccc2nsnc2c1 ZINC000110220249 230394053 /nfs/dbraw/zinc/39/40/53/230394053.db2.gz XZDQSXVKQQIZEI-UHFFFAOYSA-N 0 0 273.339 0.352 40 0 CCABRN O=C(c1cnccn1)N1CCC[C@]2(CCC(=O)N2)CC1 ZINC000096047473 185072403 /nfs/dbraw/zinc/07/24/03/185072403.db2.gz MAOAXENKDGUKKD-AWEZNQCLSA-N 0 0 274.324 0.752 40 0 CCABRN COCC[C@@H]1CO[C@]2(CCN(C(=O)Cn3cccn3)C2)C1 ZINC000096072111 185088416 /nfs/dbraw/zinc/08/84/16/185088416.db2.gz KCJZIZWVACPOOC-DZGCQCFKSA-N 0 0 293.367 0.927 40 0 CCABRN O=C(NC1CC1)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 ZINC000096080694 185091637 /nfs/dbraw/zinc/09/16/37/185091637.db2.gz NSFYTGWSTJFXKM-GWCFXTLKSA-N 0 0 286.335 0.848 40 0 CCABRN NC(=O)N1CCCn2cnc(CNc3ncccn3)c2C1 ZINC000096084664 185092623 /nfs/dbraw/zinc/09/26/23/185092623.db2.gz FGBUWHZZLWFMOW-UHFFFAOYSA-N 0 0 287.327 0.570 40 0 CCABRN CS(=O)(=O)N1CCc2ncnc(C3CC3)c2CC1 ZINC000096083941 185092957 /nfs/dbraw/zinc/09/29/57/185092957.db2.gz YWMOHVQLCLNBAZ-UHFFFAOYSA-N 0 0 267.354 0.714 40 0 CCABRN O=C(C1CC(F)(F)C1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107074 185099551 /nfs/dbraw/zinc/09/95/51/185099551.db2.gz BGODNKNLOLUXJJ-ZJUUUORDSA-N 0 0 288.294 0.395 40 0 CCABRN CS(=O)(=O)NC[C@H]1COCc2nc3ccccc3n21 ZINC000096112451 185100669 /nfs/dbraw/zinc/10/06/69/185100669.db2.gz HRMWZKWVRAKOCH-VIFPVBQESA-N 0 0 281.337 0.657 40 0 biogenic,in-vitro CCABRN COC(=O)C1=C(OC)C(=C(O)c2ccccc2)NC1=O ZINC000104271663 349713493 /nfs/dbraw/zinc/71/34/93/349713493.db2.gz FSPPQEWTKOQTMK-JTQLQIEISA-N 0 0 275.260 0.441 40 0 CCABRN COC[C@@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)COC ZINC000118332997 349901652 /nfs/dbraw/zinc/90/16/52/349901652.db2.gz GVTGUOINIMHIRT-MQQIIUIWSA-N 0 0 260.286 0.699 40 0 CCABRN COCC(=O)N1CC2(C1)OCC[C@H]2COc1ccccn1 ZINC000306134840 201843669 /nfs/dbraw/zinc/84/36/69/201843669.db2.gz NZLCPFJMBQFMBB-LBPRGKRZSA-N 0 0 292.335 0.724 40 0 CCABRN O=C(CCc1ccccc1)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085469086 179074460 /nfs/dbraw/zinc/07/44/60/179074460.db2.gz RMQKWXWPNJWPNF-BFHYXJOUSA-N 0 0 263.337 0.867 40 0 CCABRN COc1ccc(CCC(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)cc1 ZINC000085469172 179074550 /nfs/dbraw/zinc/07/45/50/179074550.db2.gz WJYKHZHVDJWFHN-GZBFAFLISA-N 0 0 293.363 0.876 40 0 CCABRN COC(=O)c1cc(N)ccc1N1CCC(C(N)=O)CC1 ZINC000041081182 136697103 /nfs/dbraw/zinc/69/71/03/136697103.db2.gz IDHUMTGGMHATTA-UHFFFAOYSA-N 0 0 277.324 0.757 40 0 CCABRN CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000001610567 347958019 /nfs/dbraw/zinc/95/80/19/347958019.db2.gz RMHWEMAWLDUVOE-UHFFFAOYSA-N 0 0 286.353 0.552 40 0 CCABRN Cn1c(Cl)c(NC(=O)C(F)(F)F)c(=O)n(C)c1=O ZINC000001609719 347958087 /nfs/dbraw/zinc/95/80/87/347958087.db2.gz HNLXEOYVSWLQNP-UHFFFAOYSA-N 0 0 285.609 0.238 40 0 CCABRN CCCNC(=O)N1C(=O)c2ccccc2S1(=O)=O ZINC000001618717 347958881 /nfs/dbraw/zinc/95/88/81/347958881.db2.gz JKYVAVZSIHHIRT-UHFFFAOYSA-N 0 0 268.294 0.951 40 0 CCABRN O=C(c1cc(C(=O)N2CC2)cc(C(=O)N2CC2)c1)N1CC1 ZINC000001672127 347959994 /nfs/dbraw/zinc/95/99/94/347959994.db2.gz LSNKTNHLGDDMLJ-UHFFFAOYSA-N 0 0 285.303 0.054 40 0 CCABRN Nc1c(=O)[nH]c(=O)[nH]c1C(=O)OCc1ccccc1 ZINC000001857908 347963750 /nfs/dbraw/zinc/96/37/50/347963750.db2.gz FPYQEYVVJUABHA-UHFFFAOYSA-N 0 0 261.237 0.002 40 0 CCABRN CCC[C@H]1CC(=O)NC1(C(=O)OCC)C(=O)OCC ZINC000002036223 347965103 /nfs/dbraw/zinc/96/51/03/347965103.db2.gz KTRDJYLZVTYUFD-VIFPVBQESA-N 0 0 271.313 0.788 40 0 CCABRN CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-] ZINC000002390952 347967146 /nfs/dbraw/zinc/96/71/46/347967146.db2.gz NTISAKGPIGTIJJ-IUCAKERBSA-N 0 0 262.375 0.682 40 0 endogenous,in-man CCABRN CCn1cc(S(=O)(=O)NCc2ccco2)cn1 ZINC000002803654 347973063 /nfs/dbraw/zinc/97/30/63/347973063.db2.gz UVYGMCRVTCNPFU-UHFFFAOYSA-N 0 0 255.299 0.975 40 0 CCABRN Cn1c2c(c(=O)[nH]c1=O)n(Cc1ccccc1)c1nncn12 ZINC000000402611 347946860 /nfs/dbraw/zinc/94/68/60/347946860.db2.gz OQLGWWZPBMIBPL-UHFFFAOYSA-N 0 0 296.290 0.119 40 0 CCABRN CS(=O)(=O)N1CC=C[C@@H]1C(=O)NCCc1ccccc1 ZINC000013565352 348027606 /nfs/dbraw/zinc/02/76/06/348027606.db2.gz FORMEGMIVQMLSX-CYBMUJFWSA-N 0 0 294.376 0.545 40 0 CCABRN CC(C)OC(=O)c1ccc(N)cc1S(N)(=O)=O ZINC000003874074 347986638 /nfs/dbraw/zinc/98/66/38/347986638.db2.gz RMKBZZLNLVFLRF-UHFFFAOYSA-N 0 0 258.299 0.481 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004497878 347996181 /nfs/dbraw/zinc/99/61/81/347996181.db2.gz UBBHHZLVFRVQGM-QMMMGPOBSA-N 0 0 280.280 0.241 40 0 CCABRN O=C(CSc1nc2ccccc2[nH]1)NCCO ZINC000013219723 348025775 /nfs/dbraw/zinc/02/57/75/348025775.db2.gz FFSHSAVQEZMZGY-UHFFFAOYSA-N 0 0 251.311 0.764 40 0 CCABRN CN(CC1(C)COC1)C(=O)CNc1ccc2nncn2n1 ZINC000019656127 348066730 /nfs/dbraw/zinc/06/67/30/348066730.db2.gz AGSOZOYNDHFJCE-UHFFFAOYSA-N 0 0 290.327 0.031 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(Cc2cnn(C)c2)CCO1 ZINC000019746864 348068816 /nfs/dbraw/zinc/06/88/16/348068816.db2.gz IZWZIEJMAAETDM-CYBMUJFWSA-N 0 0 266.345 0.099 40 0 CCABRN Cc1c(CN2CCO[C@@](C)(C(=O)N(C)C)C2)cnn1C ZINC000019746842 348069313 /nfs/dbraw/zinc/06/93/13/348069313.db2.gz XWCCGBWGRULKOL-CQSZACIVSA-N 0 0 280.372 0.408 40 0 CCABRN COc1ccc(C(=O)Nc2nnn(C)n2)cc1OC ZINC000016382726 348047142 /nfs/dbraw/zinc/04/71/42/348047142.db2.gz MLCBYHSAPNUIIN-UHFFFAOYSA-N 0 0 263.257 0.480 40 0 CCABRN O=c1ccc(OS(=O)(=O)c2ccccc2)n[nH]1 ZINC000017021592 348051867 /nfs/dbraw/zinc/05/18/67/348051867.db2.gz AIPDCPMXCWRNRS-UHFFFAOYSA-N 0 0 252.251 0.950 40 0 CCABRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3Cl)C[C@@H]1O ZINC000017163863 348052700 /nfs/dbraw/zinc/05/27/00/348052700.db2.gz PGEULCIODBNODW-RRKCRQDMSA-N 0 0 270.676 0.120 40 0 CCABRN O=C(Cn1cncn1)NC[C@H]1Cc2ccccc2O1 ZINC000019375162 348061057 /nfs/dbraw/zinc/06/10/57/348061057.db2.gz DXJQQFNZWPHWNK-LLVKDONJSA-N 0 0 258.281 0.398 40 0 CCABRN COC[C@@H](C)NC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000027473399 348099240 /nfs/dbraw/zinc/09/92/40/348099240.db2.gz PUGLYGBOZRJBLD-SECBINFHSA-N 0 0 286.353 0.823 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000037840714 348212565 /nfs/dbraw/zinc/21/25/65/348212565.db2.gz AHQKFBKPHMLDDE-VIFPVBQESA-N 0 0 281.341 0.701 40 0 CCABRN COC(=O)[C@H]1CCCN1C(=O)/C(=C\C(C)C)NC(C)=O ZINC000104193814 185924303 /nfs/dbraw/zinc/92/43/03/185924303.db2.gz LGAKADQGRWTJDJ-JATZPVMKSA-N 0 0 282.340 0.826 40 0 CCABRN O=S1(=O)C[C@@H]2O[C@H](C(Cl)(Cl)Cl)N[C@@H]2C1 ZINC000064870398 348705331 /nfs/dbraw/zinc/70/53/31/348705331.db2.gz TWKZIEQBCVJTGH-MROZADKFSA-N 0 0 280.560 0.468 40 0 CCABRN COC[C@@H](C)NC(=O)[C@H]1COc2ccccc2O1 ZINC000068968465 348828125 /nfs/dbraw/zinc/82/81/25/348828125.db2.gz VPKZSROPMJNVIL-BXKDBHETSA-N 0 0 251.282 0.978 40 0 CCABRN COC(=O)c1ccc(Sc2nncn2N)c(N)c1 ZINC000070462383 348891273 /nfs/dbraw/zinc/89/12/73/348891273.db2.gz IKLAOYZLRBSHRU-UHFFFAOYSA-N 0 0 265.298 0.512 40 0 CCABRN O=S1(=O)CC[C@H](N(CCO)Cc2cccc(F)c2)C1 ZINC000072971380 348939654 /nfs/dbraw/zinc/93/96/54/348939654.db2.gz MHQFVDTVKWIRKZ-ZDUSSCGKSA-N 0 0 287.356 0.807 40 0 CCABRN O=C(N[C@H]1CNC(=O)C1)C1(c2ccccc2)CCOCC1 ZINC000075158289 349024743 /nfs/dbraw/zinc/02/47/43/349024743.db2.gz LOPLZNJMTCOQPN-CYBMUJFWSA-N 0 0 288.347 0.740 40 0 CCABRN O=C(/C=C/c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162309 349025437 /nfs/dbraw/zinc/02/54/37/349025437.db2.gz YJQLRRJDECGQKU-JTNORFRNSA-N 0 0 287.271 0.955 40 0 CCABRN Cc1noc(CNC(=O)c2cnn3c2OCCC3)n1 ZINC000090583939 180009342 /nfs/dbraw/zinc/00/93/42/180009342.db2.gz SWYZCSWPVUAQOR-UHFFFAOYSA-N 0 0 263.257 0.287 40 0 CCABRN CNC(=O)[C@H]1CCC[C@]12CCN(C(=O)[C@@H]1CCOC1)C2 ZINC000108530791 186222255 /nfs/dbraw/zinc/22/22/55/186222255.db2.gz DRAOWSHIYYXVGR-LALPHHSUSA-N 0 0 280.368 0.788 40 0 CCABRN COc1ccc(S(=O)(=O)N(C)C)cc1CCC(N)=O ZINC000225675651 352010544 /nfs/dbraw/zinc/01/05/44/352010544.db2.gz UAJNNFMLUHZZIT-UHFFFAOYSA-N 0 0 286.353 0.363 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CO)CO ZINC000218026596 351953141 /nfs/dbraw/zinc/95/31/41/351953141.db2.gz QEFFNTGEHBHPQQ-NEPJUHHUSA-N 0 0 270.350 0.558 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218011133 351953679 /nfs/dbraw/zinc/95/36/79/351953679.db2.gz YOIZTBSOSVVTPG-GMXVVIOVSA-N 0 0 283.349 0.458 40 0 CCABRN COc1ccc([C@@H]2[C@H](CO)[C@@H]2S(C)(=O)=O)cc1 ZINC000218074905 351954204 /nfs/dbraw/zinc/95/42/04/351954204.db2.gz FMSYCNRTEWMSMN-TUAOUCFPSA-N 0 0 256.323 0.814 40 0 CCABRN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218073696 351954425 /nfs/dbraw/zinc/95/44/25/351954425.db2.gz HIRMSIAHMJIOFI-NEPJUHHUSA-N 0 0 286.349 0.177 40 0 CCABRN COc1ccc(S(=O)(=O)N(C)C)cc1C(N)=S ZINC000218302158 351957354 /nfs/dbraw/zinc/95/73/54/351957354.db2.gz DEVDZHFFIBDURD-UHFFFAOYSA-N 0 0 274.367 0.580 40 0 CCABRN CN1CCN(c2ncc(NC(=O)c3ncccn3)cn2)CC1 ZINC000224255531 351997263 /nfs/dbraw/zinc/99/72/63/351997263.db2.gz TYDROBJYZHGLML-UHFFFAOYSA-N 0 0 299.338 0.271 40 0 CCABRN CN(c1ccc(CC(=O)NC2CC2)cc1)S(C)(=O)=O ZINC000225976216 352018389 /nfs/dbraw/zinc/01/83/89/352018389.db2.gz ZBZXOQVAJYXRHG-UHFFFAOYSA-N 0 0 282.365 0.904 40 0 CCABRN Cn1c(Cl)nc2cc(C(=O)NCCO)ccc21 ZINC000225988346 352018441 /nfs/dbraw/zinc/01/84/41/352018441.db2.gz PJOJYYZICOFZMI-UHFFFAOYSA-N 0 0 253.689 0.949 40 0 CCABRN C[C@H]([NH3+])C(=O)Nc1ncccc1CCCC(=O)[O-] ZINC000228968738 352086097 /nfs/dbraw/zinc/08/60/97/352086097.db2.gz GNMYQYKPXKWSTJ-QMMMGPOBSA-N 0 0 251.286 0.775 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)c3ccncn3)C2)C1 ZINC000247897926 352427232 /nfs/dbraw/zinc/42/72/32/352427232.db2.gz VDZDNFKVOGAMJV-VIFPVBQESA-N 0 0 265.338 0.823 40 0 CCABRN CC[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@H]1O ZINC000330510605 354387397 /nfs/dbraw/zinc/38/73/97/354387397.db2.gz QKXVCPMPTAYLSU-UONOGXRCSA-N 0 0 284.400 0.718 40 0 CCABRN C[C@H]1Cc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2N1 ZINC000078404042 291162823 /nfs/dbraw/zinc/16/28/23/291162823.db2.gz UJDBETPOVITHRK-NSHDSACASA-N 0 0 295.408 0.979 40 0 CCABRN CC(C)C(=O)N1Cc2ccnn2[C@H](CC(=O)N(C)C)C1 ZINC000575406777 359043856 /nfs/dbraw/zinc/04/38/56/359043856.db2.gz SOORMAPBOCYREJ-GFCCVEGCSA-N 0 0 278.356 0.901 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)c3cn(C)cn3)C2)C1 ZINC000575404080 359043913 /nfs/dbraw/zinc/04/39/13/359043913.db2.gz PSVYSKQBZGHUSC-VIFPVBQESA-N 0 0 267.354 0.767 40 0 CCABRN CO[C@H]1CN(Cc2coc(C)n2)C[C@H]1CC(=O)N(C)C ZINC000585276531 359258457 /nfs/dbraw/zinc/25/84/57/359258457.db2.gz PMGKBUOVNRCOAU-YPMHNXCESA-N 0 0 281.356 0.908 40 0 CCABRN CO[C@H]1CN(Cc2ncccc2F)C[C@H]1CC(N)=O ZINC000585276764 359258610 /nfs/dbraw/zinc/25/86/10/359258610.db2.gz INROJSTWYABQOR-SKDRFNHKSA-N 0 0 267.304 0.543 40 0 CCABRN O=C(c1ccncc1)N1Cc2ccnn2CC[C@@H]1CO ZINC000585097206 359247712 /nfs/dbraw/zinc/24/77/12/359247712.db2.gz ITIOGPXASDNXHU-CYBMUJFWSA-N 0 0 272.308 0.685 40 0 CCABRN Cc1cc(CN(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)no1 ZINC000585279784 359259767 /nfs/dbraw/zinc/25/97/67/359259767.db2.gz OYTZQLRLTUDXLY-MXWKQRLJSA-N 0 0 253.302 0.040 40 0 CCABRN CC1(C)C[C@H]2[C@H](CCCN2C(=O)[C@@H]([NH3+])CC(=O)[O-])O1 ZINC000585285323 359260846 /nfs/dbraw/zinc/26/08/46/359260846.db2.gz NZRJSSXQDGQBQJ-GUBZILKMSA-N 0 0 270.329 0.347 40 0 CCABRN COc1ncc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)cn1 ZINC000585289304 359261919 /nfs/dbraw/zinc/26/19/19/359261919.db2.gz PMCQESJXDRALRJ-AWEZNQCLSA-N 0 0 291.307 0.449 40 0 CCABRN Cn1nccc1/C=C/C(=O)N1C[C@@H]2C[C@@H](O)C[C@@H]2C1 ZINC000585288811 359261959 /nfs/dbraw/zinc/26/19/59/359261959.db2.gz AIBDEGHQDMEPPM-IEFANGAQSA-N 0 0 261.325 0.663 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(c1ncc(F)cn1)CC2 ZINC000096070234 291185779 /nfs/dbraw/zinc/18/57/79/291185779.db2.gz CIAJWAGKAVGAMQ-SECBINFHSA-N 0 0 280.303 0.490 40 0 CCABRN COCC[C@@H]1COCCN1C[C@@H]1CCCS(=O)(=O)C1 ZINC000329575164 202391466 /nfs/dbraw/zinc/39/14/66/202391466.db2.gz AZTQDTWGIIOEOC-QWHCGFSZSA-N 0 0 291.413 0.549 40 0 CCABRN CNC(=O)C(=O)NCc1ccccc1OC(C)C ZINC000298084843 200330763 /nfs/dbraw/zinc/33/07/63/200330763.db2.gz FNKLBBXEOBXXHJ-UHFFFAOYSA-N 0 0 250.298 0.836 40 0 CCABRN CNc1nnc([C@@]2(C)CC2(Cl)Cl)c(=O)n1N ZINC000255187691 283703991 /nfs/dbraw/zinc/70/39/91/283703991.db2.gz GECNTSVYZIFSTK-SSDOTTSWSA-N 0 0 264.116 0.229 40 0 CCABRN COc1ccc(NC(=O)C(C)(C)NS(C)(=O)=O)cn1 ZINC000225957806 189768024 /nfs/dbraw/zinc/76/80/24/189768024.db2.gz UVXCYYZSDRTRGM-UHFFFAOYSA-N 0 0 287.341 0.357 40 0 CCABRN CCNC(=O)[C@@H]1CC(c2cnc(OC)nc2)=NO1 ZINC000226079022 189768874 /nfs/dbraw/zinc/76/88/74/189768874.db2.gz IAAQJCTUMXYAQP-VIFPVBQESA-N 0 0 250.258 0.114 40 0 CCABRN CCn1ncc(CNc2cc(C(N)=O)n(C)n2)c1F ZINC000256052211 190004304 /nfs/dbraw/zinc/00/43/04/190004304.db2.gz MJEUFVJEWWJKRK-UHFFFAOYSA-N 0 0 266.280 0.487 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccncc2)CCN1C(C)C ZINC000257199719 190010917 /nfs/dbraw/zinc/01/09/17/190010917.db2.gz AAPDLQMKKBLJJD-CYBMUJFWSA-N 0 0 290.367 0.362 40 0 CCABRN O=C(N[C@H]1CCCNC1=O)c1cccc(-c2cncnc2)n1 ZINC000257208859 190012607 /nfs/dbraw/zinc/01/26/07/190012607.db2.gz BNVNXJCPVGKJJZ-LBPRGKRZSA-N 0 0 297.318 0.547 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)CCCn2cccn2)[C@H]1O ZINC000257218044 190014030 /nfs/dbraw/zinc/01/40/30/190014030.db2.gz DBQGHPRYODIRIQ-YRGRVCCFSA-N 0 0 281.356 0.708 40 0 CCABRN Cc1cc(C(=O)N[C@H]2CCCNC2=O)n2nccc2n1 ZINC000257232969 190016951 /nfs/dbraw/zinc/01/69/51/190016951.db2.gz GNDLNLVMJUIWQG-VIFPVBQESA-N 0 0 273.296 0.046 40 0 CCABRN CCS(=O)(=O)N1CCO[C@](C)(c2n[nH]cc2C)C1 ZINC000257233130 190017100 /nfs/dbraw/zinc/01/71/00/190017100.db2.gz GNYALWFGUAGBAQ-NSHDSACASA-N 0 0 273.358 0.615 40 0 CCABRN COc1ccc(F)cc1C(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000257232755 190017423 /nfs/dbraw/zinc/01/74/23/190017423.db2.gz GMGMXNJITAPWPT-CQSZACIVSA-N 0 0 296.298 0.551 40 0 CCABRN O=C(c1cccnn1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257246130 190019374 /nfs/dbraw/zinc/01/93/74/190019374.db2.gz ISPHXYDPXFBZKP-ZDUSSCGKSA-N 0 0 299.334 0.740 40 0 CCABRN CC(=O)N1CCO[C@](C)(C(=O)Nc2nccs2)C1 ZINC000257250496 190019811 /nfs/dbraw/zinc/01/98/11/190019811.db2.gz JMTNDQIGCBHCBH-NSHDSACASA-N 0 0 269.326 0.719 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@H]2Cn2cccn2)c1 ZINC000257260113 190022427 /nfs/dbraw/zinc/02/24/27/190022427.db2.gz LBIQYEPYPFJJAJ-NSHDSACASA-N 0 0 295.368 0.470 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnc[nH]c2=O)n1 ZINC000257260372 190022566 /nfs/dbraw/zinc/02/25/66/190022566.db2.gz LCOIGGZFZZWNPB-JTQLQIEISA-N 0 0 289.295 0.427 40 0 CCABRN CNc1cc(CC[C@H]2CN(S(C)(=O)=O)CCO2)ccn1 ZINC000257276989 190025551 /nfs/dbraw/zinc/02/55/51/190025551.db2.gz NVZUDRFAVJRGCY-LBPRGKRZSA-N 0 0 299.396 0.716 40 0 CCABRN Cn1cc(C(=O)N2CC[C@@H]3[C@H](C2)CCCC(=O)N3C)cn1 ZINC000257284258 190026209 /nfs/dbraw/zinc/02/62/09/190026209.db2.gz PBYBWOUCGGDLEJ-WCQYABFASA-N 0 0 290.367 0.893 40 0 CCABRN Cc1nn(C)c(C)c1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257274904 190024923 /nfs/dbraw/zinc/02/49/23/190024923.db2.gz NNDXSWJHBJLHQF-ZFWWWQNUSA-N 0 0 293.367 0.332 40 0 CCABRN CC(C)C(=O)N[C@H]1CCN(Cc2ncc[nH]2)CC[C@@H]1O ZINC000257277832 190025162 /nfs/dbraw/zinc/02/51/62/190025162.db2.gz NZQKQLPXXGGPBU-RYUDHWBXSA-N 0 0 280.372 0.507 40 0 CCABRN CO[C@H]1CCN(C(=O)Cn2ccnc2C)C[C@@]12CCCO2 ZINC000257304682 190030344 /nfs/dbraw/zinc/03/03/44/190030344.db2.gz SMSKLTNXSLRXEU-ZFWWWQNUSA-N 0 0 293.367 0.988 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2ccc3ncccc3c2)CCO1 ZINC000257316145 190032415 /nfs/dbraw/zinc/03/24/15/190032415.db2.gz VEIGAQQQCLZQHV-INIZCTEOSA-N 0 0 299.330 0.951 40 0 CCABRN O=C(c1ccncn1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257316208 190032858 /nfs/dbraw/zinc/03/28/58/190032858.db2.gz VEOZTPNIMYUJAY-NSHDSACASA-N 0 0 259.269 0.413 40 0 CCABRN COc1cccc(O[C@@H]2C[C@@H](NC(C)=O)[C@H](O)[C@H]2O)c1 ZINC000257326541 190034765 /nfs/dbraw/zinc/03/47/65/190034765.db2.gz WXOXUVMYLULETJ-MQYQWHSLSA-N 0 0 281.308 0.073 40 0 CCABRN CCc1noc(CCC(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)n1 ZINC000257333302 190035684 /nfs/dbraw/zinc/03/56/84/190035684.db2.gz YBAJLTPATUQJAA-JRKPZEMJSA-N 0 0 283.328 0.219 40 0 CCABRN Cc1c[nH]c([C@@H]2CCCN2C(=O)Cn2cccnc2=O)n1 ZINC000257335670 190036527 /nfs/dbraw/zinc/03/65/27/190036527.db2.gz YLIOJTMZBFSZFX-NSHDSACASA-N 0 0 287.323 0.639 40 0 CCABRN Cc1ncncc1C(=O)N1CCC2(CC1)OCCC[C@H]2O ZINC000257343068 190037766 /nfs/dbraw/zinc/03/77/66/190037766.db2.gz ZRIQZLOFWCSDPN-CYBMUJFWSA-N 0 0 291.351 0.931 40 0 CCABRN O=C1N[C@](O)(c2ccccc2)[C@@](O)(c2ccccc2)N1 ZINC000000142089 296397746 /nfs/dbraw/zinc/39/77/46/296397746.db2.gz YYTLDVQKMDUHFX-GJZGRUSLSA-N 0 0 270.288 0.990 40 0 CCABRN COC[C@@H]1CCS(=O)(=O)C12CN(Cc1cccnc1)C2 ZINC000247901125 285283966 /nfs/dbraw/zinc/28/39/66/285283966.db2.gz VZPQBMDLEPHLRY-ZDUSSCGKSA-N 0 0 296.392 0.717 40 0 CCABRN COC[C@H]1Cn2ccnc2CN(Cc2cnn(C)c2)C1 ZINC000096187742 256816190 /nfs/dbraw/zinc/81/61/90/256816190.db2.gz HKGKCMQHQZLSFC-CYBMUJFWSA-N 0 0 275.356 0.895 40 0 CCABRN O=C([O-])C[N@@H+]1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21 ZINC000096250105 256834679 /nfs/dbraw/zinc/83/46/79/256834679.db2.gz SZOQXYYGRFYPCR-NQBHXWOUSA-N 0 0 293.323 0.419 40 0 CCABRN COC(=O)[C@H]1C[C@H]2C[C@H](C[C@H](C(=O)OC)C2=O)C1=O ZINC000000124699 388752170 /nfs/dbraw/zinc/75/21/70/388752170.db2.gz NVJWINZXUQDIDN-HXFLIBJXSA-N 0 0 268.265 0.133 40 0 CCABRN COCCNS(=O)(=O)c1ccc(OC)c(N)c1 ZINC000011736979 388773710 /nfs/dbraw/zinc/77/37/10/388773710.db2.gz DYXLXTSFCBEYAJ-UHFFFAOYSA-N 0 0 260.315 0.202 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N(c3nccs3)[C@@H]2C1 ZINC000012175457 388779516 /nfs/dbraw/zinc/77/95/16/388779516.db2.gz OAEKVIRRDOZMIG-NTSWFWBYSA-N 0 0 275.380 0.003 40 0 CCABRN NC(=O)CN1c2ccc(Br)cc2C(=O)C1=O ZINC000012375044 388782363 /nfs/dbraw/zinc/78/23/63/388782363.db2.gz LFYIACWKJKDRSY-UHFFFAOYSA-N 0 0 283.081 0.464 40 0 CCABRN O=C1Cc2cc(S(=O)(=O)N3CCC(O)CC3)ccc2N1 ZINC000035119148 388836292 /nfs/dbraw/zinc/83/62/92/388836292.db2.gz RQRAPHWXMGMAFW-UHFFFAOYSA-N 0 0 296.348 0.327 40 0 CCABRN NC(=O)c1ccc([C@@H]2CN(c3ncccn3)CCO2)nc1 ZINC000072380854 388961674 /nfs/dbraw/zinc/96/16/74/388961674.db2.gz ULRHECZOGDJJIC-LBPRGKRZSA-N 0 0 285.307 0.548 40 0 CCABRN OCCc1cc([C@H]2CN(c3ncccn3)CCO2)[nH]n1 ZINC000072380869 388961744 /nfs/dbraw/zinc/96/17/44/388961744.db2.gz DXVCQTAVEZIOQK-GFCCVEGCSA-N 0 0 275.312 0.312 40 0 CCABRN CO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1 ZINC000096200190 389051136 /nfs/dbraw/zinc/05/11/36/389051136.db2.gz BSXFQOGIHCVWPS-UONOGXRCSA-N 0 0 289.383 0.986 40 0 CCABRN C[C@H]1N(C)C(=O)COC12CCN(Cc1nccn1C)CC2 ZINC000096201500 389051669 /nfs/dbraw/zinc/05/16/69/389051669.db2.gz FMWXIEKDKXLVCX-GFCCVEGCSA-N 0 0 292.383 0.632 40 0 CCABRN Cc1nc(CN2CCC3(CN(C(=O)CO)C3)C2)cs1 ZINC000096202778 389051997 /nfs/dbraw/zinc/05/19/97/389051997.db2.gz SKCDYLBBADNRRZ-UHFFFAOYSA-N 0 0 281.381 0.478 40 0 CCABRN CN1CCO[C@@]2(C1)COCCN(c1ncccn1)C2 ZINC000096228929 389053801 /nfs/dbraw/zinc/05/38/01/389053801.db2.gz SLKRXNMVKDLXHC-CYBMUJFWSA-N 0 0 264.329 0.014 40 0 CCABRN CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(CCF)CC2)O1 ZINC000096243565 389055635 /nfs/dbraw/zinc/05/56/35/389055635.db2.gz YSOVISMVHZFUMZ-NSHDSACASA-N 0 0 296.346 0.289 40 0 CCABRN COCCN1C[C@@H]2CN(C(=O)c3cnoc3C)C[C@@H]2C1=O ZINC000096244989 389056528 /nfs/dbraw/zinc/05/65/28/389056528.db2.gz BKTJWSNHUDYJCB-PWSUYJOCSA-N 0 0 293.323 0.160 40 0 CCABRN C[C@@H](Cn1cc(C(=O)[O-])nn1)[NH+]1CCSCC1 ZINC000096516079 389062677 /nfs/dbraw/zinc/06/26/77/389062677.db2.gz XKUFOFZCLIWZEB-QMMMGPOBSA-N 0 0 256.331 0.414 40 0 CCABRN Cc1cccc([C@]2(CS(C)(=O)=O)OC[C@H](CO)O2)c1 ZINC000096531727 389065389 /nfs/dbraw/zinc/06/53/89/389065389.db2.gz MUDQQPIXGUNKJC-QWHCGFSZSA-N 0 0 286.349 0.600 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2ccccc2)OC[C@H](CO)O1 ZINC000096531618 389065499 /nfs/dbraw/zinc/06/54/99/389065499.db2.gz VVMPTHSLSIJDQL-NWDGAFQWSA-N 0 0 272.322 0.292 40 0 CCABRN O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC[C@@H]1CCCO1 ZINC000105922308 389088875 /nfs/dbraw/zinc/08/88/75/389088875.db2.gz RVUDDSNVRBPGDE-QJPTWQEYSA-N 0 0 292.335 0.233 40 0 CCABRN CO[C@@H]1CO[C@]2(C1)CCCN(C(=O)c1ncccn1)C2 ZINC000096107443 389044918 /nfs/dbraw/zinc/04/49/18/389044918.db2.gz YMAVXWBUGIDLMI-FZMZJTMJSA-N 0 0 277.324 0.887 40 0 CCABRN Cc1oncc1C(=O)N[C@@H]1CCc2c(ccc(=O)n2C)C1 ZINC000096086838 389045310 /nfs/dbraw/zinc/04/53/10/389045310.db2.gz BZJNZICVBIPIHD-LLVKDONJSA-N 0 0 287.319 0.969 40 0 CCABRN CC(C)N1CCO[C@H]2CCN(C(=O)c3ccnnc3)C[C@@H]21 ZINC000108528163 389097906 /nfs/dbraw/zinc/09/79/06/389097906.db2.gz YGOHIGCHQRWOMQ-KBPBESRZSA-N 0 0 290.367 0.800 40 0 CCABRN CN1CCO[C@@](C)(C(=O)N2CCC(F)(F)CC2)C1 ZINC000205679918 389130197 /nfs/dbraw/zinc/13/01/97/389130197.db2.gz SEPMQEKUVVDBSI-LLVKDONJSA-N 0 0 262.300 0.965 40 0 CCABRN CCO[C@H](C)c1nccn1CCNS(C)(=O)=O ZINC000124116906 389160065 /nfs/dbraw/zinc/16/00/65/389160065.db2.gz BDIBHOHVWCSYBA-SECBINFHSA-N 0 0 261.347 0.530 40 0 CCABRN CCO[C@H]1CCOC2(CN(C(=O)c3ncccn3)C2)C1 ZINC000248375214 389245269 /nfs/dbraw/zinc/24/52/69/389245269.db2.gz AMKNUFBEWDFFOL-NSHDSACASA-N 0 0 277.324 0.887 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C[NH3+])CO ZINC000252516049 389265264 /nfs/dbraw/zinc/26/52/64/389265264.db2.gz PQYUHIBDQDXRFX-UTUOFQBUSA-N 0 0 289.784 0.788 40 0 CCABRN CCN1c2ncccc2C(=O)NC12CCN(C(C)=O)CC2 ZINC000019528296 285473786 /nfs/dbraw/zinc/47/37/86/285473786.db2.gz XHYLJOHNDIDSCZ-UHFFFAOYSA-N 0 0 288.351 0.990 40 0 CCABRN CCNC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2CC1CC1 ZINC000067897480 285525593 /nfs/dbraw/zinc/52/55/93/285525593.db2.gz GNSDSFRJGSEYJL-MNOVXSKESA-N 0 0 267.329 0.038 40 0 biogenic,in-vitro CCABRN C[C@H]1CN2C(=O)[C@@]1(c1ccccc1)C(=O)NC2=S ZINC000006481403 397372134 /nfs/dbraw/zinc/37/21/34/397372134.db2.gz ACMNNIWXLNGAFV-SDBXPKJASA-N 0 0 260.318 0.817 40 0 CCABRN CCO[C@@H]1COC2(C1)CCN(S(=O)(=O)CC)CC2 ZINC000096048123 286216991 /nfs/dbraw/zinc/21/69/91/286216991.db2.gz BWIKAYRYVCHKBH-NSHDSACASA-N 0 0 277.386 0.996 40 0 CCABRN COc1ccc(CN2CCN3C(=O)N(C)C[C@H]3C2)cn1 ZINC000077266833 286306065 /nfs/dbraw/zinc/30/60/65/286306065.db2.gz DTSXAPDKGDXQJB-LBPRGKRZSA-N 0 0 276.340 0.642 40 0 biogenic,in-vitro CCABRN CC[C@@H](C(N)=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000005368557 286753129 /nfs/dbraw/zinc/75/31/29/286753129.db2.gz CEQVHQPNJCLMJH-CVPUBMOQSA-N 0 0 250.298 0.281 40 0 CCABRN COC(=O)[C@H](c1ccccc1)S(=O)(=O)N1CCOCC1 ZINC000001717710 169749734 /nfs/dbraw/zinc/74/97/34/169749734.db2.gz WFJGXYOOLWVCMR-LBPRGKRZSA-N 0 0 299.348 0.563 40 0 CCABRN Nc1nc2c(c(N)n1)CN(Cc1ccccc1)C2=O ZINC000001723542 169750765 /nfs/dbraw/zinc/75/07/65/169750765.db2.gz XHVHQBJPFWJEJB-UHFFFAOYSA-N 0 0 255.281 0.797 40 0 CCABRN O=CN[C@@H](n1cnccc1=O)C(Cl)(Cl)Cl ZINC000003123950 169858286 /nfs/dbraw/zinc/85/82/86/169858286.db2.gz YJMGUVAJPCCYOT-LURJTMIESA-N 0 0 270.503 0.858 40 0 CCABRN OC[C@@H](O)[C@@H](O)[C@H](O)C(c1ccccc1)c1ccccc1 ZINC000004962307 170045714 /nfs/dbraw/zinc/04/57/14/170045714.db2.gz JVGNUGXWTRLOLK-DJIMGWMZSA-N 0 0 288.343 0.894 40 0 CCABRN Cn1c(NC(=S)Nc2ccccc2)cc(=O)[nH]c1=O ZINC000005331179 170086358 /nfs/dbraw/zinc/08/63/58/170086358.db2.gz BFCBIWUWXUZNDK-UHFFFAOYSA-N 0 0 276.321 0.883 40 0 CCABRN O=C(CCN1C(=O)C[C@@H]1c1ccco1)N1CCOCC1 ZINC000005618764 170120576 /nfs/dbraw/zinc/12/05/76/170120576.db2.gz OVMUXYDKITTXET-LLVKDONJSA-N 0 0 278.308 0.802 40 0 CCABRN CC1(C)C[C@H]2[C@H](C1)[C@@](C)(O)CC1=C([C@H](O)OC1=O)[C@@H]2O ZINC000005762528 170138370 /nfs/dbraw/zinc/13/83/70/170138370.db2.gz MWDNWQAVYQDZQI-NKTLSGRLSA-N 0 0 282.336 0.726 40 0 biogenic,in-vitro CCABRN O=S1(=O)CC[C@H](Sc2ncnc3[nH]cnc32)C1 ZINC000006161145 170179642 /nfs/dbraw/zinc/17/96/42/170179642.db2.gz WRLVBDJHBCGQAZ-LURJTMIESA-N 0 0 270.339 0.632 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)Nc1cc(OC)ccc1OC ZINC000009855563 170386784 /nfs/dbraw/zinc/38/67/84/170386784.db2.gz DDRABTPFGDXABD-SECBINFHSA-N 0 0 296.323 0.529 40 0 CCABRN O=C(NCCc1ccccc1)[C@@H]1CC(=O)Nc2ncnn21 ZINC000017009466 170721247 /nfs/dbraw/zinc/72/12/47/170721247.db2.gz YHXJUEFHZVNJBL-NSHDSACASA-N 0 0 285.307 0.520 40 0 CCABRN CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000020494527 171226891 /nfs/dbraw/zinc/22/68/91/171226891.db2.gz CONQTGWZMFNOQU-NSHDSACASA-N 0 0 291.417 0.373 40 0 CCABRN CCOc1ccc2c(c1)c(=O)c(C(=O)NCCO)cn2C ZINC000022237101 171380437 /nfs/dbraw/zinc/38/04/37/171380437.db2.gz NLUYNKGMTNFTPW-UHFFFAOYSA-N 0 0 290.319 0.659 40 0 CCABRN CN1C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2C1=O ZINC000035686178 172353500 /nfs/dbraw/zinc/35/35/00/172353500.db2.gz VJPNEGRJDOUCMD-UHFFFAOYSA-N 0 0 294.332 0.697 40 0 CCABRN CS(=O)(=O)N1CC[C@H](Nc2ccnc(Cl)n2)C1 ZINC000038579676 174147417 /nfs/dbraw/zinc/14/74/17/174147417.db2.gz LBOVYKWOZYYWBT-ZETCQYMHSA-N 0 0 276.749 0.576 40 0 CCABRN CCN(CC)C(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000040168456 174199142 /nfs/dbraw/zinc/19/91/42/174199142.db2.gz VHSFYDROSNVDOL-MRVPVSSYSA-N 0 0 250.389 0.390 40 0 CCABRN COC(=O)CC[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O ZINC000043898784 175120881 /nfs/dbraw/zinc/12/08/81/175120881.db2.gz RUDVTXZKYPJLFH-PYJNHQTQSA-N 0 0 266.293 0.802 40 0 in-vitro CCABRN COC(=O)[C@H](C)NS(=O)(=O)c1ccc(N)cc1 ZINC000049351648 175474464 /nfs/dbraw/zinc/47/44/64/175474464.db2.gz XQLYVESJDANPKW-ZETCQYMHSA-N 0 0 258.299 0.109 40 0 CCABRN S=C(NCCN1CCOCC1)Nc1ccccn1 ZINC000061248125 175642971 /nfs/dbraw/zinc/64/29/71/175642971.db2.gz HMKPHXZMHPOELP-UHFFFAOYSA-N 0 0 266.370 0.700 40 0 CCABRN Nc1ccn(CCN2C(=O)c3ccccc3C2=O)n1 ZINC000071792048 176263260 /nfs/dbraw/zinc/26/32/60/176263260.db2.gz ZFDAUDLNVLPPHH-UHFFFAOYSA-N 0 0 256.265 0.762 40 0 CCABRN COc1ccc(CN2CCN(C(C)=O)[C@H](C(N)=O)C2)cc1 ZINC000072350939 176373879 /nfs/dbraw/zinc/37/38/79/176373879.db2.gz QACIGOJNTSVDMT-AWEZNQCLSA-N 0 0 291.351 0.213 40 0 CCABRN CN(C)C(=O)[C@@]1(C)CN(c2cnccn2)CCO1 ZINC000072355807 176375244 /nfs/dbraw/zinc/37/52/44/176375244.db2.gz PFFCRBXJCOVSML-GFCCVEGCSA-N 0 0 250.302 0.160 40 0 CCABRN O=C(CC1CCN(c2ncccn2)CC1)N1CCOCC1 ZINC000072355849 176375635 /nfs/dbraw/zinc/37/56/35/176375635.db2.gz UYHHXBFJTPYSCG-UHFFFAOYSA-N 0 0 290.367 0.942 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2nccn2C)CCN1C(C)C ZINC000072368052 176382399 /nfs/dbraw/zinc/38/23/99/176382399.db2.gz XBLOUFBGQWUKEY-GFCCVEGCSA-N 0 0 279.388 0.061 40 0 CCABRN C[C@]1(C(N)=O)CCCN(C(=O)c2cncs2)C1 ZINC000072368396 176383114 /nfs/dbraw/zinc/38/31/14/176383114.db2.gz FLSZRWCZWFEFEM-NSHDSACASA-N 0 0 253.327 0.871 40 0 CCABRN CN(C)C(=O)[C@H]1CCN(C(=O)c2cscn2)C1 ZINC000072371811 176384099 /nfs/dbraw/zinc/38/40/99/176384099.db2.gz WTUXUVHMJZIUPZ-QMMMGPOBSA-N 0 0 253.327 0.693 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)c2cccc3ncccc32)CCO1 ZINC000072379612 176386582 /nfs/dbraw/zinc/38/65/82/176386582.db2.gz YGXAGVFUXHUBBZ-INIZCTEOSA-N 0 0 299.330 0.951 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2ccsc2)CCO1 ZINC000072379833 176386708 /nfs/dbraw/zinc/38/67/08/176386708.db2.gz PGVVKIBOLUIQON-LLVKDONJSA-N 0 0 254.311 0.465 40 0 CCABRN CC(=O)N1CCO[C@@H](c2ccnc(N(C)C)n2)C1 ZINC000072382248 176387969 /nfs/dbraw/zinc/38/79/69/176387969.db2.gz BGUIHVKZRLQUTA-LLVKDONJSA-N 0 0 250.302 0.462 40 0 CCABRN Cc1ccnc(C2CN(S(=O)(=O)C(C)C)C2)n1 ZINC000072383370 176388959 /nfs/dbraw/zinc/38/89/59/176388959.db2.gz BJDZUXSXFGHBMP-UHFFFAOYSA-N 0 0 255.343 0.922 40 0 CCABRN CNc1cc([C@@H]2CN(CC(=O)N(C)C)CCO2)nc(C)n1 ZINC000072387741 176392939 /nfs/dbraw/zinc/39/29/39/176392939.db2.gz BTFNIUWCKSQKBD-LBPRGKRZSA-N 0 0 293.371 0.288 40 0 CCABRN O=C(CS(=O)(=O)Cc1ccccc1)N[C@@H]1CCCOC1 ZINC000072389674 176394109 /nfs/dbraw/zinc/39/41/09/176394109.db2.gz WGQORNYPCULNJN-CYBMUJFWSA-N 0 0 297.376 0.897 40 0 CCABRN Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NC3CC3)n2)o1 ZINC000072398326 176396321 /nfs/dbraw/zinc/39/63/21/176396321.db2.gz RFMMSDOSXWTNOU-UHFFFAOYSA-N 0 0 288.307 0.673 40 0 CCABRN CN1CCO[C@@H](CN2C(=O)c3ccccc3C2=O)C1 ZINC000076556601 177037774 /nfs/dbraw/zinc/03/77/74/177037774.db2.gz NHZJDZJAYXRLKH-SNVBAGLBSA-N 0 0 260.293 0.613 40 0 CCABRN COCCN1C[C@H]2CN(Cc3cccnc3)CCN2C1=O ZINC000077266950 177247165 /nfs/dbraw/zinc/24/71/65/177247165.db2.gz JECKKZOCDUSEOH-CQSZACIVSA-N 0 0 290.367 0.650 40 0 biogenic,in-vitro CCABRN O=C(NCCO)C(=O)NCCc1ccc(Cl)cc1 ZINC000059506691 262390443 /nfs/dbraw/zinc/39/04/43/262390443.db2.gz KVGQJRYKXRRNGE-UHFFFAOYSA-N 0 0 270.716 0.107 40 0 CCABRN COCCN1CCN(c2nccc3c(=O)[nH]cnc32)CC1 ZINC000518999538 265290698 /nfs/dbraw/zinc/29/06/98/265290698.db2.gz DZZFNZIFUGMJNE-UHFFFAOYSA-N 0 0 289.339 0.499 40 0 CCABRN CN(C)C(=O)c1nc(N(C)C)c(Cl)c(N(C)C)n1 ZINC000255189107 282014736 /nfs/dbraw/zinc/01/47/36/282014736.db2.gz NTLLARRWHRRHDY-UHFFFAOYSA-N 0 0 271.752 0.964 40 0 CCABRN CO[C@H]1CN(C(=O)Cn2ccnc2C)CC[C@@]12CCCO2 ZINC000257311712 277343491 /nfs/dbraw/zinc/34/34/91/277343491.db2.gz UKRXVNLVRWYETD-ZFWWWQNUSA-N 0 0 293.367 0.988 40 0 CCABRN CC(=O)N1CCC[C@@H]1c1nccc(CNS(C)(=O)=O)n1 ZINC000257338740 278017263 /nfs/dbraw/zinc/01/72/63/278017263.db2.gz YYUGJTZYDXDMHC-LLVKDONJSA-N 0 0 298.368 0.209 40 0 CCABRN CC(=O)N1CCC[C@H]1c1noc2c1C(=O)N(C)CC2 ZINC000257285299 278030961 /nfs/dbraw/zinc/03/09/61/278030961.db2.gz PGMVMZJAHFRXIR-VIFPVBQESA-N 0 0 263.297 0.986 40 0 CCABRN CC(=O)N1CCO[C@](C)(C(=O)N2CCSCC2)C1 ZINC000257265961 278050590 /nfs/dbraw/zinc/05/05/90/278050590.db2.gz MBAKPTGPYGDELP-LBPRGKRZSA-N 0 0 272.370 0.199 40 0 CCABRN CCOC(=O)N1N=C(C(=O)OC)/C(=C\C(=O)OC)S1 ZINC000035193442 279575488 /nfs/dbraw/zinc/57/54/88/279575488.db2.gz WEMQPRVJPVPMGK-AATRIKPKSA-N 0 0 288.281 0.693 40 0 CCABRN O=C1OC[C@@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@@H](O)CN12 ZINC000079031224 280309475 /nfs/dbraw/zinc/30/94/75/280309475.db2.gz BISFWKDRQHAXLE-VOAKCMCISA-N 0 0 279.292 0.128 40 0 CCABRN CN(C)C(=O)N1C[C@@H](C(=O)N2CCCO2)C[C@H]2OCC[C@H]21 ZINC000096057708 288981832 /nfs/dbraw/zinc/98/18/32/288981832.db2.gz BVCJFCJTYDMENT-QJPTWQEYSA-N 0 0 297.355 0.311 40 0 CCABRN C[C@@]12CCN(C(=O)CN3CCOCC3)[C@@H]1CC[C@@H](O)C2 ZINC000257226379 289225242 /nfs/dbraw/zinc/22/52/42/289225242.db2.gz FKKNIKQHZLSRSD-NFAWXSAZSA-N 0 0 282.384 0.471 40 0 CCABRN COC[C@H]1CCOC12CN(C(=O)N1CCCC1)C2 ZINC000306134704 293218719 /nfs/dbraw/zinc/21/87/19/293218719.db2.gz NVPJDEVFFGSQHJ-LLVKDONJSA-N 0 0 254.330 0.940 40 0 CCABRN Cc1sc2ncc(C(=O)N3CCOCC3)c(=O)n2c1C ZINC000183403894 294085307 /nfs/dbraw/zinc/08/53/07/294085307.db2.gz UYRMANMKKFBFHF-UHFFFAOYSA-N 0 0 293.348 0.845 40 0 CCABRN Cn1cc(N2CC[C@]3(CCN(c4ncccn4)C3)C2=O)cn1 ZINC000096050533 294255949 /nfs/dbraw/zinc/25/59/49/294255949.db2.gz GWPOHVHULANFEW-HNNXBMFYSA-N 0 0 298.350 0.844 40 0 CCABRN COc1c(I)[nH]ccc1=O ZINC000038351737 294903699 /nfs/dbraw/zinc/90/36/99/294903699.db2.gz LGUAOOINPKQOQO-UHFFFAOYSA-N 0 0 251.023 0.988 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnn(C)c2)n1 ZINC000257311283 301024487 /nfs/dbraw/zinc/02/44/87/301024487.db2.gz UITVAJMTQJJHAU-NSHDSACASA-N 0 0 275.312 0.665 40 0 CCABRN Cc1ccnc([C@@H]2COCCN2S(C)(=O)=O)n1 ZINC000257200562 302281930 /nfs/dbraw/zinc/28/19/30/302281930.db2.gz ADUIDNQYHXDPMR-VIFPVBQESA-N 0 0 257.315 0.118 40 0 CCABRN C[C@H]([NH2+]Cc1cnc(N2CCCC2)nc1)C(=O)[O-] ZINC000062717838 327914951 /nfs/dbraw/zinc/91/49/51/327914951.db2.gz DUCCQYDCQLPMQX-VIFPVBQESA-N 0 0 250.302 0.640 40 0 CCABRN COC(=O)[C@]12COC(=O)N1[C@@H](Cc1ccccc1)COC2 ZINC000306145828 581280158 /nfs/dbraw/zinc/28/01/58/581280158.db2.gz RTOIKYXSABHGTN-WFASDCNBSA-N 0 0 291.303 0.992 40 0 CCABRN C[C@H](O)CNC(=O)C(=O)NCCc1c[nH]c2ccccc12 ZINC000010017684 230370756 /nfs/dbraw/zinc/37/07/56/230370756.db2.gz SKQSZYOUKFIPNI-JTQLQIEISA-N 0 0 289.335 0.324 40 0 CCABRN Cc1ccc(S(=O)(=O)c2nnc3ncnn3c2N)cc1 ZINC000095533216 185006941 /nfs/dbraw/zinc/00/69/41/185006941.db2.gz CWYOSEYAAOBTMW-UHFFFAOYSA-N 0 0 290.308 0.243 40 0 CCABRN CCOC(=O)[C@H](N)C1CN(C(=O)OC(C)(C)C)C1 ZINC000095627133 185016710 /nfs/dbraw/zinc/01/67/10/185016710.db2.gz OTYJDAFNUSUROD-SECBINFHSA-N 0 0 258.318 0.744 40 0 CCABRN COCC(=O)N1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@@H]21 ZINC000096058053 185079095 /nfs/dbraw/zinc/07/90/95/185079095.db2.gz YWGJGAJZMDPLNY-YWPYICTPSA-N 0 0 292.335 0.865 40 0 CCABRN COC[C@@H]1CN(C(=O)c2cccnc2)Cc2nnn(C)c21 ZINC000096060627 185080467 /nfs/dbraw/zinc/08/04/67/185080467.db2.gz LTNUKIZQQVXKFE-NSHDSACASA-N 0 0 287.323 0.596 40 0 CCABRN O=C([C@H]1CCCO1)N1CC[C@]2(C[C@@H](n3cnnc3)CO2)C1 ZINC000096072866 185087638 /nfs/dbraw/zinc/08/76/38/185087638.db2.gz JQCDWYAKPZGKJA-BZPMIXESSA-N 0 0 292.339 0.390 40 0 CCABRN CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1 ZINC000096081387 185090950 /nfs/dbraw/zinc/09/09/50/185090950.db2.gz WCRJTTPRKGWWIH-VHSXEESVSA-N 0 0 284.337 0.386 40 0 CCABRN O=C(c1ccnnc1)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096110669 185101084 /nfs/dbraw/zinc/10/10/84/185101084.db2.gz FPKYSNMYTOLPGW-BETUJISGSA-N 0 0 296.334 0.475 40 0 CCABRN CC(C)Oc1ccc(NC(=O)C(=O)NCCO)cc1 ZINC000097074686 349625707 /nfs/dbraw/zinc/62/57/07/349625707.db2.gz AXLRTBGPKBMTDQ-UHFFFAOYSA-N 0 0 266.297 0.521 40 0 CCABRN N=c1c2cnn(-c3ccc4c(c3)OCCO4)c2ncn1N ZINC000103707139 349704077 /nfs/dbraw/zinc/70/40/77/349704077.db2.gz HFUGWMFQGQLVPC-UHFFFAOYSA-N 0 0 284.279 0.186 40 0 CCABRN COc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)c(OC)c1 ZINC000085468674 179074064 /nfs/dbraw/zinc/07/40/64/179074064.db2.gz GWHWGJSMZMXSMC-GIPNMCIBSA-N 0 0 295.335 0.565 40 0 CCABRN O=C(NC[C@H]1CCCO1)c1cnn2c1OCCC2 ZINC000085555320 179092959 /nfs/dbraw/zinc/09/29/59/179092959.db2.gz JYMFZRVVWYTDND-SECBINFHSA-N 0 0 251.286 0.574 40 0 CCABRN Cn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001652984 347958695 /nfs/dbraw/zinc/95/86/95/347958695.db2.gz YWCYMEPBJYACMO-UHFFFAOYSA-N 0 0 284.319 0.562 40 0 CCABRN COC(=O)C[C@]1(C(=O)OC)Nc2ccccc2C(=O)O1 ZINC000001734559 347961820 /nfs/dbraw/zinc/96/18/20/347961820.db2.gz BOYVOXXOEAREBW-ZDUSSCGKSA-N 0 0 279.248 0.701 40 0 CCABRN CCOc1ccc(-c2nnn(CC(N)=O)n2)cc1OCC ZINC000000415137 347946726 /nfs/dbraw/zinc/94/67/26/347946726.db2.gz YWFYIIFWDXFVSI-UHFFFAOYSA-N 0 0 291.311 0.623 40 0 CCABRN CCOc1cc(CO)ccc1OCC(=O)N1CCOCC1 ZINC000000571382 347950699 /nfs/dbraw/zinc/95/06/99/347950699.db2.gz FHEJGRPJZDYCDT-UHFFFAOYSA-N 0 0 295.335 0.815 40 0 CCABRN CCN(CC)C(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003846643 347986788 /nfs/dbraw/zinc/98/67/88/347986788.db2.gz PEOCMDLHPGMSEZ-SNVBAGLBSA-N 0 0 295.383 0.754 40 0 CCABRN COC(=O)C1=NN(C(=O)c2cccnc2)[C@](C)(O)C1 ZINC000004018070 347987955 /nfs/dbraw/zinc/98/79/55/347987955.db2.gz PGYAIFSHLHDBDL-GFCCVEGCSA-N 0 0 263.253 0.165 40 0 CCABRN C[NH+](C)[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)[O-] ZINC000004280045 347992561 /nfs/dbraw/zinc/99/25/61/347992561.db2.gz RELCLAYHXOXCQR-SNVBAGLBSA-N 0 0 252.270 0.736 40 0 CCABRN CCO[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000004537902 347996711 /nfs/dbraw/zinc/99/67/11/347996711.db2.gz OSPOBRCWZOKNRC-SDDRHHMPSA-N 0 0 258.270 0.799 40 0 CCABRN O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1Cc1ccncc1 ZINC000013205145 348025488 /nfs/dbraw/zinc/02/54/88/348025488.db2.gz HYGMHAYZUPHIHS-USZNOCQGSA-N 0 0 256.261 0.520 40 0 CCABRN CC(=O)NC(=O)N[C@H]1OC(=O)C(Cl)=C1Cl ZINC000003172067 347979064 /nfs/dbraw/zinc/97/90/64/347979064.db2.gz NYALSNBKNBTFOV-YFKPBYRVSA-N 0 0 253.041 0.404 40 0 CCABRN CC[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C)CC1 ZINC000019500625 348063680 /nfs/dbraw/zinc/06/36/80/348063680.db2.gz JRXNPQAWVXIFLK-CHWSQXEVSA-N 0 0 294.403 0.551 40 0 CCABRN CN(Cc1nc2ccccc2[nH]1)C(=O)c1nonc1N ZINC000019586303 348065598 /nfs/dbraw/zinc/06/55/98/348065598.db2.gz FKNRZPOTDKDWGW-UHFFFAOYSA-N 0 0 272.268 0.800 40 0 CCABRN Cc1cc(C)n([C@@H](C)CNC(=O)Cn2cncn2)n1 ZINC000019573203 348065987 /nfs/dbraw/zinc/06/59/87/348065987.db2.gz BTHNRCBBILROPK-NSHDSACASA-N 0 0 262.317 0.469 40 0 CCABRN CNC(=O)[C@@]1(C)CN(Cc2cnn(C)c2C)CCO1 ZINC000019746966 348069305 /nfs/dbraw/zinc/06/93/05/348069305.db2.gz GRVCCDUFXWQULN-CYBMUJFWSA-N 0 0 266.345 0.065 40 0 CCABRN S=C(NCCN1CCOCC1)Nc1cccnc1 ZINC000016215280 348044751 /nfs/dbraw/zinc/04/47/51/348044751.db2.gz ZJXQWUVEBWELSA-UHFFFAOYSA-N 0 0 266.370 0.700 40 0 CCABRN COc1ccc(C(=O)[C@@H]([NH3+])CC(=O)[O-])c(OC)c1 ZINC000016697786 348049836 /nfs/dbraw/zinc/04/98/36/348049836.db2.gz NYDOZLVLASCQRQ-VIFPVBQESA-N 0 0 253.254 0.689 40 0 CCABRN CCCCc1c(O)nc(NCCC[C@H]([NH3+])C(=O)[O-])[nH]c1=O ZINC000016951302 348051083 /nfs/dbraw/zinc/05/10/83/348051083.db2.gz PCWHQTKECHRQCQ-VIFPVBQESA-N 0 0 298.343 0.422 40 0 CCABRN COC[C@H](C)NC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000027473403 348099186 /nfs/dbraw/zinc/09/91/86/348099186.db2.gz PUGLYGBOZRJBLD-VIFPVBQESA-N 0 0 286.353 0.823 40 0 CCABRN CCc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)C[C@H]32)cc1 ZINC000253605432 352537014 /nfs/dbraw/zinc/53/70/14/352537014.db2.gz GAMDNTJPXDASHP-QWHCGFSZSA-N 0 0 294.376 0.901 40 0 CCABRN O=c1oc(-c2ccncc2)nn1CN1CCOCC1 ZINC000031689277 348127045 /nfs/dbraw/zinc/12/70/45/348127045.db2.gz FODPZAAGVMIFSC-UHFFFAOYSA-N 0 0 262.269 0.188 40 0 CCABRN CCOC(=O)C[C@H]1CN(C(=O)OCC)CCC1=O ZINC000026898683 348095611 /nfs/dbraw/zinc/09/56/11/348095611.db2.gz QKTKTOATHQWWBK-VIFPVBQESA-N 0 0 257.286 0.987 40 0 CCABRN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c1ncnc2Cl ZINC000038602735 348228143 /nfs/dbraw/zinc/22/81/43/348228143.db2.gz YNVCLSAXHSBSTK-GAJNKVMBSA-N 0 0 299.714 0.086 40 0 CCABRN CN1CCN(C(=O)c2cc(O)c3c(=O)cccc-3o2)CC1 ZINC000053257512 348524025 /nfs/dbraw/zinc/52/40/25/348524025.db2.gz IQWFMMMDLDKSJG-UHFFFAOYSA-N 0 0 288.303 0.886 40 0 CCABRN COc1ccc(CCN2CC(=O)NC(=O)C2)cc1OC ZINC000058506961 348628194 /nfs/dbraw/zinc/62/81/94/348628194.db2.gz JECXVTBFHXMZLZ-UHFFFAOYSA-N 0 0 278.308 0.205 40 0 CCABRN CC(C)[C@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)C(=O)[O-] ZINC000062717782 348669275 /nfs/dbraw/zinc/66/92/75/348669275.db2.gz QPHZMTKSTMYPDZ-LBPRGKRZSA-N 0 0 294.355 0.512 40 0 CCABRN CC(=O)CCCCOc1nc(=O)n(C)c2ncn(C)c21 ZINC000065740295 348726310 /nfs/dbraw/zinc/72/63/10/348726310.db2.gz AVWIQTQAJMTMIH-UHFFFAOYSA-N 0 0 278.312 0.805 40 0 in-vitro CCABRN O=C(c1ccc(=O)[nH]n1)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000067756133 348784099 /nfs/dbraw/zinc/78/40/99/348784099.db2.gz DWJDVSVDGIMVOA-VIFPVBQESA-N 0 0 273.296 0.925 40 0 CCABRN CN1C(=O)N(CC(=O)NCC2CC2)c2cccnc2N1C ZINC000072389541 348922645 /nfs/dbraw/zinc/92/26/45/348922645.db2.gz VDEWNRJWFHCPHD-UHFFFAOYSA-N 0 0 289.339 0.831 40 0 CCABRN CCCc1nnsc1C(=O)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162465 349025988 /nfs/dbraw/zinc/02/59/88/349025988.db2.gz MFUAMSOJXOAHFD-XPUUQOCRSA-N 0 0 267.310 0.631 40 0 CCABRN COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@@H](O)C1 ZINC000078217507 349129505 /nfs/dbraw/zinc/12/95/05/349129505.db2.gz DGGYHHOCKGUOEI-PRHODGIISA-N 0 0 259.302 0.968 40 0 CCABRN CCC1(CC)CC(=O)N(CCCS(C)(=O)=O)C1=O ZINC000084490245 349322128 /nfs/dbraw/zinc/32/21/28/349322128.db2.gz AYYRSHXIHRBPSL-UHFFFAOYSA-N 0 0 275.370 0.986 40 0 CCABRN CCS(=O)(=O)NCCSc1n[nH]c(C)n1 ZINC000171786409 350934971 /nfs/dbraw/zinc/93/49/71/350934971.db2.gz HWIVGPSQWYCMOC-UHFFFAOYSA-N 0 0 250.349 0.145 40 0 CCABRN O=S(=O)(NCCN1CCCOCC1)c1cccnc1 ZINC000189089905 351652307 /nfs/dbraw/zinc/65/23/07/351652307.db2.gz TWKOYBONHKCVPP-UHFFFAOYSA-N 0 0 285.369 0.082 40 0 CCABRN COC(=O)CN1CCO[C@H](COc2ccc(OC)cc2)C1 ZINC000217492238 351948375 /nfs/dbraw/zinc/94/83/75/351948375.db2.gz FEVSRZSPRWPCEO-AWEZNQCLSA-N 0 0 295.335 0.948 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CO)CO ZINC000218014393 351953563 /nfs/dbraw/zinc/95/35/63/351953563.db2.gz CHYYLLUPMFXCBW-QWRGUYRKSA-N 0 0 256.323 0.168 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(CO)CO ZINC000218426038 351958256 /nfs/dbraw/zinc/95/82/56/351958256.db2.gz SSMZIZACGJUPQF-NEPJUHHUSA-N 0 0 288.340 0.697 40 0 CCABRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218477640 351958930 /nfs/dbraw/zinc/95/89/30/351958930.db2.gz ABIDVKMXYZHMTB-CKYFFXLPSA-N 0 0 269.322 0.288 40 0 CCABRN Cc1ncc(C[NH2+][C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761131 351962211 /nfs/dbraw/zinc/96/22/11/351962211.db2.gz LSNDKLCGJHSXSX-NSHDSACASA-N 0 0 261.285 0.294 40 0 CCABRN COC(=O)c1ccc(N2CCOCC2=O)cc1OC ZINC000228950254 352086093 /nfs/dbraw/zinc/08/60/93/352086093.db2.gz XQMMRFNXNJYTAZ-UHFFFAOYSA-N 0 0 265.265 0.845 40 0 CCABRN CCOC(=O)CN1[C@H]2C[C@H](O)C[C@@H]1C[C@H](C(=O)OCC)C2 ZINC000245224407 352316628 /nfs/dbraw/zinc/31/66/28/352316628.db2.gz WCDRGGYHUBTALP-KVVVAFMNSA-N 0 0 299.367 0.717 40 0 CCABRN CC(=O)N(C1CC1)[C@H]1CC[C@H]([NH2+]CC(=O)[O-])CC1 ZINC000242498443 352306852 /nfs/dbraw/zinc/30/68/52/352306852.db2.gz HEUWBVINJBPYAM-XYPYZODXSA-N 0 0 254.330 0.983 40 0 CCABRN COCCCNC(=O)CNS(=O)(=O)c1ccccc1 ZINC000243733442 352307768 /nfs/dbraw/zinc/30/77/68/352307768.db2.gz PUVDCUWKFXIPCV-UHFFFAOYSA-N 0 0 286.353 0.118 40 0 CCABRN CN1C(=O)[C@H]2[C@H]3CCC(=O)N3[C@@H](c3cccnc3)[C@H]2C1=O ZINC000248044061 352429955 /nfs/dbraw/zinc/42/99/55/352429955.db2.gz PAUXSHYOAIEOKW-IXOXFDKPSA-N 0 0 285.303 0.358 40 0 CCABRN CCOCC(=O)N1CC2(C1)C[C@H](OCC)CCO2 ZINC000248288822 352435139 /nfs/dbraw/zinc/43/51/39/352435139.db2.gz INOJMCHJWTUNLB-LLVKDONJSA-N 0 0 257.330 0.819 40 0 CCABRN CCN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000249705775 352500501 /nfs/dbraw/zinc/50/05/01/352500501.db2.gz IHKZRZOJHPJARO-QWHCGFSZSA-N 0 0 269.366 0.666 40 0 CCABRN Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cc1 ZINC000257207295 352552333 /nfs/dbraw/zinc/55/23/33/352552333.db2.gz BHDCXLHUAVOJEB-MGPQQGTHSA-N 0 0 299.392 0.938 40 0 CCABRN NC(=O)c1cc(C[C@@H]2CCCN(c3ncccn3)C2)ncn1 ZINC000257324205 352552705 /nfs/dbraw/zinc/55/27/05/352552705.db2.gz WNRDMWFLSCFVBT-NSHDSACASA-N 0 0 298.350 0.825 40 0 CCABRN CNC(=O)[C@@H]1CN(c2cnccn2)CCN1C(C)C ZINC000257330443 352553096 /nfs/dbraw/zinc/55/30/96/352553096.db2.gz XOLNUNPBNMAGFA-NSHDSACASA-N 0 0 263.345 0.122 40 0 CCABRN Cn1nnc2c1CCN(C(=O)OC(C)(C)C)[C@@H]2CO ZINC000306132396 354172574 /nfs/dbraw/zinc/17/25/74/354172574.db2.gz LHLFQVGACGAZNZ-SECBINFHSA-N 0 0 268.317 0.642 40 0 CCABRN CCn1ccnc1CN1CCN(S(=O)(=O)CC)CC1 ZINC000330365718 354328561 /nfs/dbraw/zinc/32/85/61/354328561.db2.gz QDBRKWCJAWJROM-UHFFFAOYSA-N 0 0 286.401 0.370 40 0 CCABRN C[C@@H]1CN(C[C@H](O)Cn2cccn2)C[C@H](C)[S@@]1=O ZINC000331167674 354475650 /nfs/dbraw/zinc/47/56/50/354475650.db2.gz MXIQAVGDZRMVML-DBYGNECLSA-N 0 0 271.386 0.085 40 0 CCABRN CCc1nn(C)cc1N[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000331572171 354609532 /nfs/dbraw/zinc/60/95/32/354609532.db2.gz LTLFIKKEWQDNMQ-LBPRGKRZSA-N 0 0 288.355 0.933 40 0 CCABRN CC(C)Nc1cc(C(F)(F)F)nc(NCCO)n1 ZINC000329000654 202146321 /nfs/dbraw/zinc/14/63/21/202146321.db2.gz KAQJVWFXPTVLOG-UHFFFAOYSA-N 0 0 264.251 0.564 40 0 CCABRN CC(C)Nc1cc(-c2ccncc2)nc(NCCCO)n1 ZINC000329045932 202166450 /nfs/dbraw/zinc/16/64/50/202166450.db2.gz TXNYHLXPUBSCPK-UHFFFAOYSA-N 0 0 287.367 0.997 40 0 CCABRN Cn1ccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1 ZINC000408041899 357882456 /nfs/dbraw/zinc/88/24/56/357882456.db2.gz OSSWIWGAUIAHSJ-UHFFFAOYSA-N 0 0 292.383 0.491 40 0 CCABRN COCCN1CN(C(=O)[C@@H]2CCC[C@@H](OC)C2)CC1=O ZINC000329183606 202224717 /nfs/dbraw/zinc/22/47/17/202224717.db2.gz OYFBNOAWXSJCMG-VXGBXAGGSA-N 0 0 284.356 0.466 40 0 CCABRN CO[C@H]1CSC2(CN(C(=O)c3cnccn3)C2)C1 ZINC000575402622 359042694 /nfs/dbraw/zinc/04/26/94/359042694.db2.gz DAYCSLRDNXQOLO-SECBINFHSA-N 0 0 265.338 0.823 40 0 CCABRN CCCCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2 ZINC000575403596 359042792 /nfs/dbraw/zinc/04/27/92/359042792.db2.gz HORSWYVMOSCOSW-GFCCVEGCSA-N 0 0 297.399 0.176 40 0 CCABRN CO[C@H]1CN(C(=O)c2cnc(C)nc2C)C[C@H]1CC(N)=O ZINC000585278949 359259283 /nfs/dbraw/zinc/25/92/83/359259283.db2.gz XBJMIFXUVYUHTA-PWSUYJOCSA-N 0 0 292.339 0.056 40 0 CCABRN O=C(c1ccccn1)N1Cc2ccnn2CC[C@@H]1CO ZINC000585096676 359248513 /nfs/dbraw/zinc/24/85/13/359248513.db2.gz AACKPOUCZAGVAN-GFCCVEGCSA-N 0 0 272.308 0.685 40 0 CCABRN O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2ccccc2)CC1 ZINC000585285029 359260684 /nfs/dbraw/zinc/26/06/84/359260684.db2.gz LKVSEILXMMUKAN-BNOWGMLFSA-N 0 0 291.347 0.203 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(C(=O)C1CCOCC1)CC2 ZINC000096062216 291185477 /nfs/dbraw/zinc/18/54/77/291185477.db2.gz XCDKHLMLEMBGCY-LLVKDONJSA-N 0 0 296.367 0.309 40 0 CCABRN COCCNC(=S)Nc1nc(C)cc(OC)n1 ZINC000225899057 189767614 /nfs/dbraw/zinc/76/76/14/189767614.db2.gz WJHTXHDOWPUCEQ-UHFFFAOYSA-N 0 0 256.331 0.726 40 0 CCABRN CN(Cc1noc(C(C)(C)C)n1)[C@@]1(CO)CCOC1 ZINC000330915897 203386246 /nfs/dbraw/zinc/38/62/46/203386246.db2.gz ZJUYEWXBRZNOLP-CYBMUJFWSA-N 0 0 269.345 0.950 40 0 CCABRN CC(=O)N1Cc2ncn(C)c2[C@@H](C(=O)NCC2CCC2)C1 ZINC000248050425 189944771 /nfs/dbraw/zinc/94/47/71/189944771.db2.gz QUMLNXOUWTVBMT-LBPRGKRZSA-N 0 0 290.367 0.782 40 0 CCABRN O=C(c1ccc[nH]c1=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257204933 190011437 /nfs/dbraw/zinc/01/14/37/190011437.db2.gz AWYAPZBSXYJLJA-FZMZJTMJSA-N 0 0 278.308 0.543 40 0 CCABRN O=C(CN1CCOCC1)N1CCO[C@H](c2ccncc2)C1 ZINC000257221933 190014493 /nfs/dbraw/zinc/01/44/93/190014493.db2.gz DRFFWEGCJOEQQX-AWEZNQCLSA-N 0 0 291.351 0.314 40 0 CCABRN O=C(Nc1nncs1)[C@H]1CCN(c2cccnn2)C1 ZINC000257252516 190020560 /nfs/dbraw/zinc/02/05/60/190020560.db2.gz JVAWKXRSEGWWCQ-QMMMGPOBSA-N 0 0 276.325 0.793 40 0 CCABRN CNc1cc(C)nc([C@H]2COCCN2CCO)n1 ZINC000257238467 190017482 /nfs/dbraw/zinc/01/74/82/190017482.db2.gz HLCNYBCLUCMOCO-SNVBAGLBSA-N 0 0 252.318 0.192 40 0 CCABRN Cn1c2c(c(=O)n(C)c1=O)[C@H]1CCCCC[C@H]1O2 ZINC000257240500 190018481 /nfs/dbraw/zinc/01/84/81/190018481.db2.gz HTTUJHBPJYQBEU-DTWKUNHWSA-N 0 0 250.298 0.893 40 0 CCABRN CCn1cc(C(=O)N2C[C@H](OC)[C@]3(CCCO3)C2)cn1 ZINC000257243467 190018707 /nfs/dbraw/zinc/01/87/07/190018707.db2.gz IHBZLMRAXVAMCI-JSGCOSHPSA-N 0 0 279.340 0.923 40 0 CCABRN CC(C)N1CCN(C(=O)c2ccc(F)cc2)[C@@H](C(N)=O)C1 ZINC000257245411 190019577 /nfs/dbraw/zinc/01/95/77/190019577.db2.gz IPIXOHMFKYGJNL-CYBMUJFWSA-N 0 0 293.342 0.846 40 0 CCABRN COc1ncc(CN2CCO[C@H](c3cnccn3)C2)cn1 ZINC000257265239 190023465 /nfs/dbraw/zinc/02/34/65/190023465.db2.gz LXVKTSQQUSNRNK-ZDUSSCGKSA-N 0 0 287.323 0.849 40 0 CCABRN Cn1cnc(S(=O)(=O)N2CCC[C@@H]2Cn2cccn2)c1 ZINC000257260112 190022329 /nfs/dbraw/zinc/02/23/29/190022329.db2.gz LBIQYEPYPFJJAJ-LLVKDONJSA-N 0 0 295.368 0.470 40 0 CCABRN CCc1nnsc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257263287 190022676 /nfs/dbraw/zinc/02/26/76/190022676.db2.gz LPDQJNQSMNMCFZ-OPRDCNLKSA-N 0 0 285.369 0.447 40 0 CCABRN Cc1cc(C[C@H]2COCCN(CC(=O)N(C)C)C2)ncn1 ZINC000257279937 190025229 /nfs/dbraw/zinc/02/52/29/190025229.db2.gz OIUCYXROWLWQME-CYBMUJFWSA-N 0 0 292.383 0.364 40 0 CCABRN Nc1cccc([C@H]2CN(C(=O)c3ccncn3)CCO2)n1 ZINC000257283985 190026539 /nfs/dbraw/zinc/02/65/39/190026539.db2.gz PATXTLZWHQXHGD-GFCCVEGCSA-N 0 0 285.307 0.668 40 0 CCABRN Cc1ccc(=O)n(CC(=O)N2CC[C@H](c3cc[nH]n3)C2)n1 ZINC000257287054 190026652 /nfs/dbraw/zinc/02/66/52/190026652.db2.gz POHXQQVPZXHYTL-NSHDSACASA-N 0 0 287.323 0.291 40 0 CCABRN Cc1c[nH]c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 ZINC000257275756 190024843 /nfs/dbraw/zinc/02/48/43/190024843.db2.gz NQTMQWQDLDRZHR-ZDUSSCGKSA-N 0 0 292.383 0.756 40 0 CCABRN Cc1ncsc1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257300911 190029366 /nfs/dbraw/zinc/02/93/66/190029366.db2.gz RWFAJDWLTAKSKQ-CABZTGNLSA-N 0 0 268.338 0.817 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2ccc3ncccc3c2)CCO1 ZINC000257316146 190032512 /nfs/dbraw/zinc/03/25/12/190032512.db2.gz VEIGAQQQCLZQHV-MRXNPFEDSA-N 0 0 299.330 0.951 40 0 CCABRN O=C(Cc1ccc(F)cc1)N1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257317309 190032998 /nfs/dbraw/zinc/03/29/98/190032998.db2.gz VJFJLBWACXMTBW-QWHCGFSZSA-N 0 0 292.310 0.484 40 0 CCABRN CC(C)Cc1cc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)n(C)n1 ZINC000257320890 190033248 /nfs/dbraw/zinc/03/32/48/190033248.db2.gz VZBIPYKBTALROE-RAIGVLPGSA-N 0 0 281.356 0.233 40 0 CCABRN CCC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)C1 ZINC000257329294 190034752 /nfs/dbraw/zinc/03/47/52/190034752.db2.gz XJFGLRCVHJBFNZ-SNVBAGLBSA-N 0 0 276.340 0.767 40 0 CCABRN CCCS(=O)(=O)N1CCO[C@@H](c2nc(C)cn2C)C1 ZINC000257326602 190035146 /nfs/dbraw/zinc/03/51/46/190035146.db2.gz WXVTWXTWPLYXIA-LLVKDONJSA-N 0 0 287.385 0.842 40 0 CCABRN COCC(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257331476 190035271 /nfs/dbraw/zinc/03/52/71/190035271.db2.gz XTAQWIRFACBDCH-VXGBXAGGSA-N 0 0 269.272 0.423 40 0 CCABRN Cc1cc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)on1 ZINC000257332575 190035574 /nfs/dbraw/zinc/03/55/74/190035574.db2.gz XXXQEAAPZICCSO-AAEUAGOBSA-N 0 0 266.297 0.739 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)c3cnco3)CCO2)n1 ZINC000257336751 190036043 /nfs/dbraw/zinc/03/60/43/190036043.db2.gz YPVRYTJRWNJSMZ-JTQLQIEISA-N 0 0 262.269 0.920 40 0 CCABRN O=C(COc1ccccc1)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257335113 190036643 /nfs/dbraw/zinc/03/66/43/190036643.db2.gz YISKODOOUUCYAF-YRGRVCCFSA-N 0 0 265.309 0.456 40 0 CCABRN CS(=O)(=O)CC1CCN(c2cnccn2)CC1 ZINC000516230698 249157129 /nfs/dbraw/zinc/15/71/29/249157129.db2.gz LMQYBRRSNOJIRF-UHFFFAOYSA-N 0 0 255.343 0.738 40 0 CCABRN O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C=C[C@]2(CO)O1 ZINC000000275043 169594819 /nfs/dbraw/zinc/59/48/19/169594819.db2.gz KZLYJYOGHUSRFA-MCYUEQNJSA-N 0 0 271.272 0.492 40 0 CCABRN COCCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 ZINC000090556145 285008286 /nfs/dbraw/zinc/00/82/86/285008286.db2.gz YOUCJMWRMRLNEH-UHFFFAOYSA-N 0 0 289.335 0.234 40 0 CCABRN O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005900859 296391762 /nfs/dbraw/zinc/39/17/62/296391762.db2.gz WDLZLDCHNFCMRT-ZJUUUORDSA-N 0 0 252.295 0.382 40 0 CCABRN CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1ccc(C)nn1 ZINC000096184873 256814825 /nfs/dbraw/zinc/81/48/25/256814825.db2.gz CUSWFCCRQLDEPH-NWDGAFQWSA-N 0 0 296.396 0.788 40 0 CCABRN Cn1cc(N2C[C@]3(CCN(C(=O)C4CC4)C3)CC2=O)cn1 ZINC000096239306 256829558 /nfs/dbraw/zinc/82/95/58/256829558.db2.gz MTMJBPZGOJNQAQ-OAHLLOKOSA-N 0 0 288.351 0.786 40 0 CCABRN O=C(CO)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1 ZINC000096245387 256832337 /nfs/dbraw/zinc/83/23/37/256832337.db2.gz VYOYJNHOCZDQIH-AAEUAGOBSA-N 0 0 292.310 0.235 40 0 CCABRN CN1C(=O)CO[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]21 ZINC000096246275 256832495 /nfs/dbraw/zinc/83/24/95/256832495.db2.gz IWKVTGJNAPVLQW-CHWSQXEVSA-N 0 0 289.335 0.438 40 0 CCABRN O=C(c1cnccn1)N1CC[C@H]2[C@@H]1CC(=O)N2CC1CC1 ZINC000096245882 256832677 /nfs/dbraw/zinc/83/26/77/256832677.db2.gz VDWIHGGTOGXPGI-STQMWFEESA-N 0 0 286.335 0.702 40 0 CCABRN CC(=O)N1CC[C@@H]2CN(C(=O)c3ccco3)CCO[C@@H]2C1 ZINC000096249882 256834356 /nfs/dbraw/zinc/83/43/56/256834356.db2.gz LVMACMNCPKOTFI-TZMCWYRMSA-N 0 0 292.335 0.989 40 0 CCABRN O=C1c2ccccc2[C@]2(O)OC(=O)[C@@H]3CCCN3N12 ZINC000005015070 388761106 /nfs/dbraw/zinc/76/11/06/388761106.db2.gz NMDDAIMQDGFEGR-GWCFXTLKSA-N 0 0 260.249 0.181 40 0 CCABRN CO[C@@H]1OCC[C@H](n2c(C)cc3c2ncnc3N)[C@H]1O ZINC000005487757 388762558 /nfs/dbraw/zinc/76/25/58/388762558.db2.gz QQNOXGJKYUANJP-OPQQBVKSSA-N 0 0 278.312 0.617 40 0 CCABRN CON(C)C(=O)Cn1nc(C)n2c3ccoc3cc2c1=O ZINC000012115434 388778419 /nfs/dbraw/zinc/77/84/19/388778419.db2.gz ROGCHLZZOOIBPA-UHFFFAOYSA-N 0 0 290.279 0.570 40 0 CCABRN CCc1nn(CCC(N)=O)c(=O)c2cc3oc(C)cc3n21 ZINC000012115559 388778603 /nfs/dbraw/zinc/77/86/03/388778603.db2.gz ZRBYPVYYJTTWJL-UHFFFAOYSA-N 0 0 288.307 0.988 40 0 CCABRN O=C(Cn1nc(-c2ccncc2)oc1=O)N1CCCCC1 ZINC000012115879 388778674 /nfs/dbraw/zinc/77/86/74/388778674.db2.gz ORSOVMHXHYOLBO-UHFFFAOYSA-N 0 0 288.307 0.911 40 0 CCABRN Cc1ccccc1N1C(=O)C[C@H](N2CCN(C)CC2)C1=O ZINC000036633841 388843888 /nfs/dbraw/zinc/84/38/88/388843888.db2.gz FMBNKLYIAQRKGT-AWEZNQCLSA-N 0 0 287.363 0.874 40 0 CCABRN COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C(C)[C@H]1[C@@H](C)C(=O)N2 ZINC000045027611 388873495 /nfs/dbraw/zinc/87/34/95/388873495.db2.gz SGHYDAIDDABXKS-OLBFVZFUSA-N 0 0 293.319 0.730 40 0 CCABRN C[C@@]1(NC(=O)OCCCCCCO)CCS(=O)(=O)C1 ZINC000040167907 388851254 /nfs/dbraw/zinc/85/12/54/388851254.db2.gz RANBTBHHAMJSOU-GFCCVEGCSA-N 0 0 293.385 0.843 40 0 CCABRN COc1c(Cl)cncc1S(=O)(=O)N(C)C ZINC000072210715 388960398 /nfs/dbraw/zinc/96/03/98/388960398.db2.gz DMRGEBOGVQDNCW-UHFFFAOYSA-N 0 0 250.707 0.994 40 0 CCABRN CC(C)NS(=O)(=O)c1ccc(NC(N)=O)cc1 ZINC000072595201 388966911 /nfs/dbraw/zinc/96/69/11/388966911.db2.gz GTRFYYQXTKXOMP-UHFFFAOYSA-N 0 0 257.315 0.864 40 0 CCABRN NC(=O)N1CC[C@]2(CCN(c3cccnc3)C2=O)C1 ZINC000096159534 389046257 /nfs/dbraw/zinc/04/62/57/389046257.db2.gz BPSPQSASMBUDJP-ZDUSSCGKSA-N 0 0 260.297 0.589 40 0 CCABRN CC(=O)N1CC[C@@]2(C1)COCc1cnc(N(C)C)nc12 ZINC000096244024 389055627 /nfs/dbraw/zinc/05/56/27/389055627.db2.gz ULNKEUFYIQJRGA-CQSZACIVSA-N 0 0 276.340 0.563 40 0 CCABRN COCC(=O)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@H]2C1 ZINC000096245082 389056572 /nfs/dbraw/zinc/05/65/72/389056572.db2.gz PEZCDSQFMUTITI-STQMWFEESA-N 0 0 289.335 0.145 40 0 CCABRN COCCN1C[C@H]2C[C@H](C(=O)NCC3CC3)[C@@H](C1)O2 ZINC000096253054 389056979 /nfs/dbraw/zinc/05/69/79/389056979.db2.gz WYFWUKGRXBBBBH-FRRDWIJNSA-N 0 0 268.357 0.248 40 0 CCABRN CC(C)C(=O)N1CC[C@@H]2[C@H](CC1)N(C)CCS2(=O)=O ZINC000096251529 389057302 /nfs/dbraw/zinc/05/73/02/389057302.db2.gz ABDXMFIJCOCXGB-NWDGAFQWSA-N 0 0 288.413 0.362 40 0 CCABRN CN(C)Cc1n[nH]c2c1CCN(Cc1cnn(C)c1)C2 ZINC000096255837 389058102 /nfs/dbraw/zinc/05/81/02/389058102.db2.gz YGBWVBBMHJOZGQ-UHFFFAOYSA-N 0 0 274.372 0.763 40 0 CCABRN CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 ZINC000096057773 389045030 /nfs/dbraw/zinc/04/50/30/389045030.db2.gz AKQQIYHITBMQQK-QJPTWQEYSA-N 0 0 263.297 0.495 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3nccs3)C[C@H]2O1 ZINC000096058217 389045070 /nfs/dbraw/zinc/04/50/70/389045070.db2.gz QFZGFYVRBBGICA-HBNTYKKESA-N 0 0 281.381 0.869 40 0 CCABRN CNC(=O)[C@@]1(C)CN(Cc2nccs2)CCO1 ZINC000205678753 389130107 /nfs/dbraw/zinc/13/01/07/389130107.db2.gz GDDDSULORBDEFH-LLVKDONJSA-N 0 0 255.343 0.480 40 0 CCABRN CCS(=O)(=O)N1CC[C@@H](c2nccc(C)n2)C1 ZINC000205692014 389130241 /nfs/dbraw/zinc/13/02/41/389130241.db2.gz GKIQZOKBSWXURX-SNVBAGLBSA-N 0 0 255.343 0.924 40 0 CCABRN [NH3+]C[C@@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217977343 389134790 /nfs/dbraw/zinc/13/47/90/389134790.db2.gz NFZQQIGVRFLBCB-ONGXEEELSA-N 0 0 255.295 0.262 40 0 CCABRN CCOC(=O)[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217987981 389135898 /nfs/dbraw/zinc/13/58/98/389135898.db2.gz MZQOAVDSPHMVAW-AAEUAGOBSA-N 0 0 283.349 0.802 40 0 CCABRN COC[C@H]1CCOC12CN(C(=O)c1cnn(C)c1)C2 ZINC000248166292 389244689 /nfs/dbraw/zinc/24/46/89/389244689.db2.gz ZZWKSZKFCGALJI-LLVKDONJSA-N 0 0 265.313 0.298 40 0 CCABRN CNc1nnc([C@]2(C)CC2(Cl)Cl)c(=O)n1N ZINC000255187692 389268612 /nfs/dbraw/zinc/26/86/12/389268612.db2.gz GECNTSVYZIFSTK-ZETCQYMHSA-N 0 0 264.116 0.229 40 0 CCABRN C[C@]1(c2cc[nH]n2)CCCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000257313209 389269147 /nfs/dbraw/zinc/26/91/47/389269147.db2.gz URKKLYSIRGPOMV-LBPRGKRZSA-N 0 0 295.368 0.875 40 0 CCABRN C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(C=O)CC1 ZINC000408703251 389374973 /nfs/dbraw/zinc/37/49/73/389374973.db2.gz PKLJTRNUTLWEIU-LLVKDONJSA-N 0 0 280.299 0.894 40 0 CCABRN Cc1c(C(=O)N2CCC3(CCNC3=O)CC2)cnn1C ZINC000644149503 390148025 /nfs/dbraw/zinc/14/80/25/390148025.db2.gz WNWRGESOYMLPBK-UHFFFAOYSA-N 0 0 276.340 0.471 40 0 CCABRN COCCCNC(=O)CNC(=O)Oc1ccccc1 ZINC000409003835 533287392 /nfs/dbraw/zinc/28/73/92/533287392.db2.gz VHZFXVMNVPFTKZ-UHFFFAOYSA-N 0 0 266.297 0.928 40 0 CCABRN CCOC(=O)C1=C(C)O[C@]2(O)C[C@H]1[C@H]1CO[C@@H]2O1 ZINC000032109410 285671266 /nfs/dbraw/zinc/67/12/66/285671266.db2.gz MCZHXNNYIMTKRZ-JTRYMVSWSA-N 0 0 256.254 0.304 40 0 CCABRN COCC(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC1 ZINC000096056559 292177853 /nfs/dbraw/zinc/17/78/53/292177853.db2.gz CDBJTYIBTZBAJJ-VXGBXAGGSA-N 0 0 266.341 0.635 40 0 CCABRN COCC(=O)N1CC[C@@H]2OCCC[C@]2(COC)C1 ZINC000096056776 292178047 /nfs/dbraw/zinc/17/80/47/292178047.db2.gz DLXZKKHQMJTDJO-WCQYABFASA-N 0 0 257.330 0.677 40 0 CCABRN COc1cccc(N2C(=O)O[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000217363502 286455399 /nfs/dbraw/zinc/45/53/99/286455399.db2.gz XOQSHAITEYETCY-WDEREUQCSA-N 0 0 283.305 0.817 40 0 CCABRN CCOC(=O)C1=C(O)C[C@](C)(O)[C@H](C(=O)OCC)C1 ZINC000004729810 170007225 /nfs/dbraw/zinc/00/72/25/170007225.db2.gz MFZCOZQVWJIXPD-RVBZMBCESA-N 0 0 272.297 0.459 40 0 CCABRN OC[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2s1 ZINC000004777679 170015413 /nfs/dbraw/zinc/01/54/13/170015413.db2.gz WHLUZAJJTDNZKX-QNSHHTMESA-N 0 0 255.295 0.044 40 0 CCABRN CC(=O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000005196448 170075206 /nfs/dbraw/zinc/07/52/06/170075206.db2.gz FDZMNCCKUUOJEX-UHFFFAOYSA-N 0 0 256.283 0.252 40 0 CCABRN CCc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1 ZINC000005372461 170090502 /nfs/dbraw/zinc/09/05/02/170090502.db2.gz NQBYUNKYAMUKDD-XFXZXTDPSA-N 0 0 258.346 0.934 40 0 CCABRN Cc1cc(=O)n(-c2ccc(S(=O)(=O)CCO)cc2)[nH]1 ZINC000005457905 170100853 /nfs/dbraw/zinc/10/08/53/170100853.db2.gz HYQYPARBQHUKAB-UHFFFAOYSA-N 0 0 282.321 0.565 40 0 CCABRN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1F ZINC000005594755 170117819 /nfs/dbraw/zinc/11/78/19/170117819.db2.gz KBEMFSMODRNJHE-GOZTUDAPSA-N 0 0 253.237 0.026 40 0 CCABRN O=S1(=O)CC[C@H](Sc2nnnn2-c2ccccc2)C1 ZINC000005685256 170128545 /nfs/dbraw/zinc/12/85/45/170128545.db2.gz FJWKBVJCBPSGJM-JTQLQIEISA-N 0 0 296.377 0.942 40 0 CCABRN CC1=N[C@H](C(=O)NCC(N)=O)Cc2c3ccccc3[nH]c21 ZINC000005757839 170137431 /nfs/dbraw/zinc/13/74/31/170137431.db2.gz QDIABRQRKUURDE-LBPRGKRZSA-N 0 0 284.319 0.503 40 0 CCABRN CCOC(=O)C1CCN(C(=O)C(=O)N2CCCC2)CC1 ZINC000006326294 170191398 /nfs/dbraw/zinc/19/13/98/170191398.db2.gz XFLHUMUNQGKXSX-UHFFFAOYSA-N 0 0 282.340 0.411 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1OC ZINC000007073705 170266534 /nfs/dbraw/zinc/26/65/34/170266534.db2.gz HVNLRNJMGISYQD-VIFPVBQESA-N 0 0 266.297 0.521 40 0 CCABRN Cn1c2[nH]c(CCc3ccccc3)nc2c(=O)n(C)c1=O ZINC000008581170 170341652 /nfs/dbraw/zinc/34/16/52/170341652.db2.gz YUCOATRZVINCPB-UHFFFAOYSA-N 0 0 284.319 0.746 40 0 CCABRN Nc1[nH]c(=S)[nH]c(=O)c1NS(=O)(=O)c1ccccc1 ZINC000008651770 170344004 /nfs/dbraw/zinc/34/40/04/170344004.db2.gz DVTIXOHXBHIQMV-UHFFFAOYSA-N 0 0 298.349 0.854 40 0 CCABRN CC(C)c1ccc(CNC(=O)C(=O)NCCO)cc1 ZINC000009235780 170367981 /nfs/dbraw/zinc/36/79/81/170367981.db2.gz YOTHUEBHUJNVQU-UHFFFAOYSA-N 0 0 264.325 0.535 40 0 CCABRN Cc1cccc(NC(=O)C=c2c(=O)[nH]c3ncnn32)c1 ZINC000009287442 170370125 /nfs/dbraw/zinc/37/01/25/170370125.db2.gz GVWSQXXPCQBGQI-UXBLZVDNSA-N 0 0 269.264 0.276 40 0 CCABRN CCNC(=O)CN(C)S(=O)(=O)c1ccccc1 ZINC000016681670 170708789 /nfs/dbraw/zinc/70/87/89/170708789.db2.gz AQGWLLPSZMLRBC-UHFFFAOYSA-N 0 0 256.327 0.443 40 0 CCABRN CN(Cc1ccc(/C=C/C(=O)NC2CC2)o1)S(C)(=O)=O ZINC000020449801 171207489 /nfs/dbraw/zinc/20/74/89/171207489.db2.gz QGJAFOZMSKBKFY-BQYQJAHWSA-N 0 0 298.364 0.963 40 0 CCABRN COC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)C(C)=O ZINC000022002267 171348070 /nfs/dbraw/zinc/34/80/70/171348070.db2.gz IFVZJAWLFZULFV-LLVKDONJSA-N 0 0 275.260 0.661 40 0 CCABRN COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(N)=O)c1 ZINC000022229548 171379995 /nfs/dbraw/zinc/37/99/95/171379995.db2.gz GOSQSEDPVILYJX-LLVKDONJSA-N 0 0 298.364 0.642 40 0 CCABRN Cc1cc(NC(=O)[C@H](C)N2CCN(C)CC2)no1 ZINC000022585799 171393096 /nfs/dbraw/zinc/39/30/96/171393096.db2.gz SREOZQSJHKARAZ-JTQLQIEISA-N 0 0 252.318 0.557 40 0 CCABRN O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccnc1 ZINC000038712294 174152921 /nfs/dbraw/zinc/15/29/21/174152921.db2.gz CXQWOOSXZQXURS-IOQCUFBNSA-N 0 0 297.314 0.827 40 0 CCABRN Nc1cccc(Br)c1S(N)(=O)=O ZINC000039242333 174166985 /nfs/dbraw/zinc/16/69/85/174166985.db2.gz DEPALZAXAXCTLH-UHFFFAOYSA-N 0 0 251.105 0.679 40 0 CCABRN O=c1cc(N[C@H]2CCS(=O)(=O)C2)[nH]n1-c1ccccc1 ZINC000040177524 174202401 /nfs/dbraw/zinc/20/24/01/174202401.db2.gz OURLHXLIUCKCBN-JTQLQIEISA-N 0 0 293.348 0.514 40 0 CCABRN C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(=O)NC1=O ZINC000044563826 175207412 /nfs/dbraw/zinc/20/74/12/175207412.db2.gz SRPKBOVPESNRSA-NKWVEPMBSA-N 0 0 286.284 0.698 40 0 CCABRN CCCCn1nnc(N2C[C@@H](C(=O)OCC)CC2=O)n1 ZINC000045888035 175385455 /nfs/dbraw/zinc/38/54/55/175385455.db2.gz GFCVIUJRHXMAOI-VIFPVBQESA-N 0 0 281.316 0.389 40 0 CCABRN CCS(=O)(=O)Nc1cc(C(N)=O)ccc1OC ZINC000045929144 175387062 /nfs/dbraw/zinc/38/70/62/175387062.db2.gz PNHYNYUKOMQZPI-UHFFFAOYSA-N 0 0 258.299 0.556 40 0 CCABRN Cn1c2ccccc2n2c(=O)n(CC(=O)N3CCCC3)nc12 ZINC000057467193 175596601 /nfs/dbraw/zinc/59/66/01/175596601.db2.gz IUCPBPDKRNIOSR-UHFFFAOYSA-N 0 0 299.334 0.610 40 0 CCABRN CCNC(=O)N[C@@H]1[C@@H](c2cccc(C)c2)C[C@@H](O)[C@H]1O ZINC000072321674 176368856 /nfs/dbraw/zinc/36/88/56/176368856.db2.gz FCKRAIGKFARYMM-AAVRWANBSA-N 0 0 278.352 0.892 40 0 biogenic,in-vitro CCABRN Cc1cc(C)nc(CNC(=O)[C@@]2(C)CN(C)CCO2)n1 ZINC000072379385 176386798 /nfs/dbraw/zinc/38/67/98/176386798.db2.gz FJADJVKMUYXETL-CQSZACIVSA-N 0 0 278.356 0.430 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@@H]2c2cc(CO)n[nH]2)cn1 ZINC000072386016 176391092 /nfs/dbraw/zinc/39/10/92/176391092.db2.gz JYLAEMOOKBKHDC-GFCCVEGCSA-N 0 0 275.312 0.613 40 0 CCABRN CC(=O)N1CC[C@@H]1c1cc(NCC[S@](C)=O)nc(C)n1 ZINC000072387641 176392837 /nfs/dbraw/zinc/39/28/37/176392837.db2.gz XFPXFBGCLNLNLM-MPBGBICISA-N 0 0 296.396 0.869 40 0 CCABRN C[C@H]1C[C@@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072398495 176396893 /nfs/dbraw/zinc/39/68/93/176396893.db2.gz QLJKAEOXWVZMMB-DCAQKATOSA-N 0 0 290.367 0.808 40 0 CCABRN Nc1nc(Cl)c(N)c(N[C@H]2C=C[C@@H](CO)C2)n1 ZINC000077291310 177249333 /nfs/dbraw/zinc/24/93/33/177249333.db2.gz RNURTQFRFNOOPJ-RITPCOANSA-N 0 0 255.709 0.643 40 0 in-vitro CCABRN NC(=O)C[C@@H](N)C(=O)Nc1ccc2ccccc2c1 ZINC000000057189 544417561 /nfs/dbraw/zinc/41/75/61/544417561.db2.gz LMENXDIQSZMBBL-GFCCVEGCSA-N 0 0 257.293 0.981 40 0 CCABRN Cc1ccnc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)n1 ZINC000032611321 544419676 /nfs/dbraw/zinc/41/96/76/544419676.db2.gz ZVNMENJLFMTQOL-SECBINFHSA-N 0 0 284.341 0.148 40 0 CCABRN CCCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCCC2)c1=O ZINC000222652720 544822698 /nfs/dbraw/zinc/82/26/98/544822698.db2.gz HZYOWCFFASRFAW-UHFFFAOYSA-N 0 0 295.339 0.631 40 0 CCABRN CCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+](CC)CC)c1=O ZINC000222651723 544823389 /nfs/dbraw/zinc/82/33/89/544823389.db2.gz LRFLDGOLEZYNCH-UHFFFAOYSA-N 0 0 269.301 0.097 40 0 CCABRN COC(=O)[C@H](CC(=O)N(C)OC)NC(=O)OC(C)(C)C ZINC000083291145 260302020 /nfs/dbraw/zinc/30/20/20/260302020.db2.gz AUALXFGFFFFEIJ-QMMMGPOBSA-N 0 0 290.316 0.463 40 0 CCABRN CCOC(=O)CNC(=O)CN1Cc2ccccc2C1 ZINC000409196708 261147472 /nfs/dbraw/zinc/14/74/72/261147472.db2.gz YSSGWINWWZIFNX-UHFFFAOYSA-N 0 0 262.309 0.682 40 0 CCABRN CC(=O)O[C@@]12C=CC(=O)N1c1ccccc1C(=O)O2 ZINC000000103757 277093681 /nfs/dbraw/zinc/09/36/81/277093681.db2.gz PEBATMLUABVPGO-CYBMUJFWSA-N 0 0 259.217 0.977 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)NC(=O)[C@H]2C1 ZINC000072208616 277191265 /nfs/dbraw/zinc/19/12/65/277191265.db2.gz ZTUGCYDYDGOCHZ-YUMQZZPRSA-N 0 0 254.286 0.516 40 0 CCABRN CC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1[NH2+]CC(=O)[O-] ZINC000079418423 277968804 /nfs/dbraw/zinc/96/88/04/277968804.db2.gz LDYPIASWPBFTSL-VXGBXAGGSA-N 0 0 254.330 0.983 40 0 CCABRN NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4ccccc4c32)N1 ZINC000095615595 279618228 /nfs/dbraw/zinc/61/82/28/279618228.db2.gz SMPPSGXPGZSJCP-FLIBITNWSA-N 0 0 295.302 0.457 40 0 in-vitro CCABRN C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccncc3)C(=O)[C@@H]12 ZINC000409282643 289218497 /nfs/dbraw/zinc/21/84/97/289218497.db2.gz HNBYRSMGTIFFTE-DEKYYXRVSA-N 0 0 256.261 0.915 40 0 CCABRN Cn1c(=O)ccc2c1CC[C@@H](NC(=O)N1CCOCC1)C2 ZINC000096067592 294141043 /nfs/dbraw/zinc/14/10/43/294141043.db2.gz RGLUBDWYJIFJHY-GFCCVEGCSA-N 0 0 291.351 0.284 40 0 CCABRN Cn1cc(N2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2=O)cn1 ZINC000096053669 294256090 /nfs/dbraw/zinc/25/60/90/294256090.db2.gz XIQVKRDSQDZHCS-JQWIXIFHSA-N 0 0 284.323 0.309 40 0 CCABRN COc1ccc2c(c1)N[C@@]1(C=C(C)OC(N)=C1C(N)=O)O2 ZINC000040545182 295265607 /nfs/dbraw/zinc/26/56/07/295265607.db2.gz WCSUSNCXEWQDPT-AWEZNQCLSA-N 0 0 289.291 0.785 40 0 CCABRN CS(=O)(=O)N1CCC2(CC1)C(=O)N[C@@H]2c1ccccc1 ZINC000096080431 295514792 /nfs/dbraw/zinc/51/47/92/295514792.db2.gz XOHBSITTWFAEGY-GFCCVEGCSA-N 0 0 294.376 0.899 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218530314 295550321 /nfs/dbraw/zinc/55/03/21/295550321.db2.gz MJMSROPJBIXBPJ-KKZNHRDASA-N 0 0 289.740 0.633 40 0 CCABRN O=S(=O)(N1CCC[C@@H]1c1ccncn1)N1CCOCC1 ZINC000257218772 304755643 /nfs/dbraw/zinc/75/56/43/304755643.db2.gz DEJDZJSKGGSTQI-GFCCVEGCSA-N 0 0 298.368 0.191 40 0 CCABRN NC(=O)CN1CCC2(CC1)NC(=O)c1ccccc1O2 ZINC000012183426 303250245 /nfs/dbraw/zinc/25/02/45/303250245.db2.gz YCFHBPMHDVFIJP-UHFFFAOYSA-N 0 0 275.308 0.086 40 0 CCABRN C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(N)=O)C1=O ZINC000001754770 326795279 /nfs/dbraw/zinc/79/52/79/326795279.db2.gz NJMUQKHEQUFINT-GFCCVEGCSA-N 0 0 281.699 0.592 40 0 CCABRN COc1cc2c(cc1OC)[C@H]1CN(C)C[C@]1(C(=O)[O-])[NH2+]C2 ZINC000217674753 333122675 /nfs/dbraw/zinc/12/26/75/333122675.db2.gz YBJHYAYHGCNOSS-ABAIWWIYSA-N 0 0 292.335 0.659 40 0 CCABRN CN(C)C(=O)[C@@H]1CN(Cc2ccncc2)CCN1C ZINC000248042081 334293703 /nfs/dbraw/zinc/29/37/03/334293703.db2.gz VSVGYQUWOYWYOW-ZDUSSCGKSA-N 0 0 262.357 0.286 40 0 CCABRN CC1(C)CCC[C@]2(C)[C@@H]1[C@H](O)C=C(CO)[C@@]2(O)CO ZINC000248008448 520364258 /nfs/dbraw/zinc/36/42/58/520364258.db2.gz HUZKUSWQRONLOJ-GBOPCIDUSA-N 0 0 270.369 0.836 40 0 biogenic,in-vitro CCABRN CC(C)c1ccc(CNC(=O)C(=O)NC[C@H](C)O)cc1 ZINC000408708351 528096487 /nfs/dbraw/zinc/09/64/87/528096487.db2.gz XYSQGSPGSQPVKN-NSHDSACASA-N 0 0 278.352 0.923 40 0 CCABRN CC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C ZINC000408998442 529371237 /nfs/dbraw/zinc/37/12/37/529371237.db2.gz LWZXHKWFRMWLFA-BDAKNGLRSA-N 0 0 287.360 0.670 40 0 CCABRN Nc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000217413317 567167544 /nfs/dbraw/zinc/16/75/44/567167544.db2.gz PHFHCZHBULNOSV-ZJUUUORDSA-N 0 0 283.378 0.129 40 0 CCABRN N[C@H](c1nc(Cn2cncn2)n[nH]1)c1ccccc1 ZINC000095533418 185005866 /nfs/dbraw/zinc/00/58/66/185005866.db2.gz LRJZRLYTSPYAEX-NSHDSACASA-N 0 0 255.285 0.493 40 0 CCABRN COc1ccc([C@H](N)c2nc(CO)n[nH]2)cc1OC ZINC000095533912 185005967 /nfs/dbraw/zinc/00/59/67/185005967.db2.gz FJRJRYDKTLRGGC-NSHDSACASA-N 0 0 264.285 0.362 40 0 CCABRN Cc1nnc([C@@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)o1 ZINC000096040919 185069264 /nfs/dbraw/zinc/06/92/64/185069264.db2.gz WSOFDXYIDCKJAN-BBBLOLIVSA-N 0 0 287.341 0.632 40 0 CCABRN CCn1cc2c(n1)CN(C(=O)COC)C[C@H]2COC ZINC000096045199 185071891 /nfs/dbraw/zinc/07/18/91/185071891.db2.gz UWNQNOSUXBNRDC-JTQLQIEISA-N 0 0 267.329 0.622 40 0 CCABRN CN(C)C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 ZINC000096055722 185075388 /nfs/dbraw/zinc/07/53/88/185075388.db2.gz QWBQZJVJMFUGHW-NWDGAFQWSA-N 0 0 274.324 0.943 40 0 CCABRN CC(C)N1CCO[C@H]2CN(C(=O)c3cnccn3)C[C@H]21 ZINC000096054285 185075416 /nfs/dbraw/zinc/07/54/16/185075416.db2.gz KYEBNHYCGZGKPR-OLZOCXBDSA-N 0 0 276.340 0.410 40 0 CCABRN O=C1CO[C@@H]2CN(Cc3ccccn3)C[C@H]2N1CC1CC1 ZINC000096054259 185075543 /nfs/dbraw/zinc/07/55/43/185075543.db2.gz YTGJLWJQEYFYEE-HUUCEWRRSA-N 0 0 287.363 0.903 40 0 CCABRN CN(C)C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cnn(C)c1 ZINC000096055756 185076657 /nfs/dbraw/zinc/07/66/57/185076657.db2.gz SQJFGXWZQGSSEK-WDEREUQCSA-N 0 0 277.328 0.281 40 0 CCABRN CN(C)C(=O)N1CCn2cc(Cn3cccn3)nc2C1 ZINC000096059440 185081946 /nfs/dbraw/zinc/08/19/46/185081946.db2.gz CANDGCRGAUBCSB-UHFFFAOYSA-N 0 0 274.328 0.625 40 0 CCABRN CCn1nnc2c1[C@@H](COC)CN(Cc1cnn(C)c1)C2 ZINC000096060828 185082375 /nfs/dbraw/zinc/08/23/75/185082375.db2.gz OTHQFMCYQNWCEY-GFCCVEGCSA-N 0 0 290.371 0.777 40 0 CCABRN Cc1oncc1C(=O)N1CC[C@H](O)[C@@H]1Cc1cnn(C)c1 ZINC000096069945 185085736 /nfs/dbraw/zinc/08/57/36/185085736.db2.gz PYSAEIFYHSTRRT-STQMWFEESA-N 0 0 290.323 0.535 40 0 CCABRN CS(=O)(=O)N1CCC2(CN(c3cccnc3)C2)C1 ZINC000096070868 185086736 /nfs/dbraw/zinc/08/67/36/185086736.db2.gz UXPUCHKPFYSJHJ-UHFFFAOYSA-N 0 0 267.354 0.553 40 0 CCABRN COCC(=O)N1CC2(C1)CCN(c1ncccn1)C2 ZINC000096070849 185087542 /nfs/dbraw/zinc/08/75/42/185087542.db2.gz SZEQYWLTBZYNAS-UHFFFAOYSA-N 0 0 262.313 0.162 40 0 CCABRN Cc1ccc(N)c(=O)n1CC(=O)N1CCC[C@@H](C)C1 ZINC000095097742 349590802 /nfs/dbraw/zinc/59/08/02/349590802.db2.gz HPMFVSFUNUNTNN-SNVBAGLBSA-N 0 0 263.341 0.997 40 0 CCABRN CO[C@@H]1CO[C@@]2(CCN(C(=O)c3ccno3)C2)C1 ZINC000096072195 349617585 /nfs/dbraw/zinc/61/75/85/349617585.db2.gz CRNFXFXCHFPWMI-CABZTGNLSA-N 0 0 252.270 0.695 40 0 CCABRN O=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1cc[nH]n1 ZINC000044921807 295674559 /nfs/dbraw/zinc/67/45/59/295674559.db2.gz YKBXXUSMICGYEE-UTLUCORTSA-N 0 0 260.297 0.677 40 0 CCABRN COCCNC(=O)N1CCN(C[C@@H](O)c2ccco2)CC1 ZINC000085466874 179072596 /nfs/dbraw/zinc/07/25/96/179072596.db2.gz LWIKMFMBKRNACQ-GFCCVEGCSA-N 0 0 297.355 0.287 40 0 CCABRN COc1ccccc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468641 179074151 /nfs/dbraw/zinc/07/41/51/179074151.db2.gz PVJLLNZYCYYVSV-CKYFFXLPSA-N 0 0 265.309 0.557 40 0 CCABRN COc1cccc(C(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)c1 ZINC000085468653 179074161 /nfs/dbraw/zinc/07/41/61/179074161.db2.gz NBCDRFLWZWYOSD-DMDPSCGWSA-N 0 0 265.309 0.557 40 0 CCABRN CCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)cc1 ZINC000085468666 179074223 /nfs/dbraw/zinc/07/42/23/179074223.db2.gz JIOKCBLLDUMRLZ-YRGRVCCFSA-N 0 0 279.336 0.947 40 0 CCABRN N=c1c2cnn(-c3ccc(F)c(F)c3)c2ncn1N ZINC000103707167 185855692 /nfs/dbraw/zinc/85/56/92/185855692.db2.gz KIAFXLAGIGKULU-UHFFFAOYSA-N 0 0 262.223 0.693 40 0 CCABRN COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)C(C)(C)C ZINC000001588092 347957250 /nfs/dbraw/zinc/95/72/50/347957250.db2.gz PSNYGUVSCBJYLA-UHFFFAOYSA-N 0 0 295.295 0.861 40 0 CCABRN [NH3+][C@H](CCSCc1ccccc1)C(=O)NCC(=O)[O-] ZINC000001675890 347959511 /nfs/dbraw/zinc/95/95/11/347959511.db2.gz AZESVJRWYRJDAN-LLVKDONJSA-N 0 0 282.365 0.838 40 0 CCABRN CCCCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001712851 347961634 /nfs/dbraw/zinc/96/16/34/347961634.db2.gz IBYWDJURAOCAJV-UHFFFAOYSA-N 0 0 294.355 0.930 40 0 CCABRN NS(=O)(=O)c1ccc2cc(S(N)(=O)=O)ccc2c1 ZINC000001720115 347961670 /nfs/dbraw/zinc/96/16/70/347961670.db2.gz KRGMVRYJRWBJBQ-UHFFFAOYSA-N 0 0 286.334 0.135 40 0 CCABRN CCC/C=C/C=C/[C@H]1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO ZINC000001766417 347962733 /nfs/dbraw/zinc/96/27/33/347962733.db2.gz MPOXQBRZHHNMER-KHEALQPPSA-N 0 0 254.326 0.818 40 0 biogenic,in-vitro CCABRN COC(OC)[C@@]1(c2ccccc2)NC(=O)NC1=O ZINC000002044120 347964806 /nfs/dbraw/zinc/96/48/06/347964806.db2.gz XQVJTXVVVSMTPU-LBPRGKRZSA-N 0 0 250.254 0.340 40 0 CCABRN COc1cccc(-n2nnnc2SCC(N)=O)c1 ZINC000000300159 347944024 /nfs/dbraw/zinc/94/40/24/347944024.db2.gz BSJMTGNGLNRNFC-UHFFFAOYSA-N 0 0 265.298 0.248 40 0 CCABRN CCCn1nnnc1NC(=S)NC(=O)C(C)C ZINC000000569493 347950612 /nfs/dbraw/zinc/95/06/12/347950612.db2.gz GPHNVVRXIRZTHF-UHFFFAOYSA-N 0 0 256.335 0.552 40 0 CCABRN CCN(CC)c1nc(N(C)C#N)nc(N2CCOCC2)n1 ZINC000013566197 348027676 /nfs/dbraw/zinc/02/76/76/348027676.db2.gz MIHSAGHUQWXDAA-UHFFFAOYSA-N 0 0 291.359 0.472 40 0 CCABRN CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3C2=O)O1 ZINC000004543669 347997201 /nfs/dbraw/zinc/99/72/01/347997201.db2.gz QSRFRZJIRAOQSJ-MCNGFCJOSA-N 0 0 258.270 0.583 40 0 CCABRN Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C ZINC000004587528 347998001 /nfs/dbraw/zinc/99/80/01/347998001.db2.gz VFSWYCIABRLYJU-LOWDOPEQSA-N 0 0 253.298 0.154 40 0 CCABRN OC[C@@H]1O[C@@H](n2c3ccccc3[nH]c2=S)[C@@H](O)[C@@H]1O ZINC000004823951 348000030 /nfs/dbraw/zinc/00/00/30/348000030.db2.gz OXGXCRSYEUEDAE-ZRUFSTJUSA-N 0 0 282.321 0.310 40 0 CCABRN COc1ccccc1O[C@@H](C)C(=O)N1CCN(C=O)CC1 ZINC000008480002 348012792 /nfs/dbraw/zinc/01/27/92/348012792.db2.gz QWUJGWJOYTVNPZ-LBPRGKRZSA-N 0 0 292.335 0.763 40 0 CCABRN O=C(NCc1ccccc1)[C@@H]1CC(=O)Nc2ncnn21 ZINC000012652863 348020634 /nfs/dbraw/zinc/02/06/34/348020634.db2.gz ZCVBPOVHUWBVAU-JTQLQIEISA-N 0 0 271.280 0.478 40 0 CCABRN OCCN1CCN(C(=S)c2ccc(O)cc2)CC1 ZINC000013547458 348027448 /nfs/dbraw/zinc/02/74/48/348027448.db2.gz QNSSHJOJSKWXBX-UHFFFAOYSA-N 0 0 266.366 0.678 40 0 CCABRN COCCC[NH2+][C@H](CC(=O)NCc1ccco1)C(=O)[O-] ZINC000016737514 348050180 /nfs/dbraw/zinc/05/01/80/348050180.db2.gz UBOLIXXQBGETDQ-LLVKDONJSA-N 0 0 284.312 0.365 40 0 CCABRN Cc1cc(CNC(=O)[C@H](C)N2CCCC2=O)on1 ZINC000019120390 348057864 /nfs/dbraw/zinc/05/78/64/348057864.db2.gz WNAGHOZQDKJDKX-VIFPVBQESA-N 0 0 251.286 0.610 40 0 CCABRN NC(=O)CN1CCC(O)(Cn2cnc3ccccc32)CC1 ZINC000019376685 348060673 /nfs/dbraw/zinc/06/06/73/348060673.db2.gz XYRGHOSRSSTYRB-UHFFFAOYSA-N 0 0 288.351 0.349 40 0 CCABRN C[C@@H](Cn1cncn1)NC(=O)c1cc(C2CC2)n[nH]1 ZINC000019457952 348063012 /nfs/dbraw/zinc/06/30/12/348063012.db2.gz RQFMBZJIDHMNNL-QMMMGPOBSA-N 0 0 260.301 0.697 40 0 CCABRN CNC(=S)NN=c1nc(NC(C)C)nc(NC(C)C)[nH]1 ZINC000027546112 348100045 /nfs/dbraw/zinc/10/00/45/348100045.db2.gz MDUGLIBJMSRGBQ-UHFFFAOYSA-N 0 0 298.420 0.933 40 0 CCABRN CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@]12O ZINC000031161461 348123333 /nfs/dbraw/zinc/12/33/33/348123333.db2.gz VCSXCHXOFPVNGS-NCSKVMEWSA-N 0 0 282.336 0.379 40 0 biogenic,in-vitro CCABRN c1ccc(CCn2nnnc2CN2CCOCC2)cc1 ZINC000033945272 348149205 /nfs/dbraw/zinc/14/92/05/348149205.db2.gz WPSSSZXUUVCXFV-UHFFFAOYSA-N 0 0 273.340 0.748 40 0 CCABRN CC(C)[C@@H](NC(=O)[C@H]1CCC[NH2+]1)[P@@](=O)([O-])O ZINC000031961043 348129422 /nfs/dbraw/zinc/12/94/22/348129422.db2.gz HUHDULZLKAWOOG-APPZFPTMSA-N 0 0 250.235 0.014 40 0 CCABRN COC(=O)C(=O)[C@@](F)(C(=O)OC)[C@@H](OC(C)=O)C(C)C ZINC000001676010 290852203 /nfs/dbraw/zinc/85/22/03/290852203.db2.gz RSYSWZRHRYIUNQ-CABZTGNLSA-N 0 0 292.259 0.198 40 0 CCABRN C[C@H](C[NH+]1CCN(CC(F)(F)F)CC1)C(=O)[O-] ZINC000061941660 348661494 /nfs/dbraw/zinc/66/14/94/348661494.db2.gz NKHCPTROYZNAMO-MRVPVSSYSA-N 0 0 254.252 0.887 40 0 CCABRN CSc1ccc(S(=O)(=O)N(C)CC(N)=O)cc1 ZINC000064596143 348702206 /nfs/dbraw/zinc/70/22/06/348702206.db2.gz KPEHGWZTMDUTOV-UHFFFAOYSA-N 0 0 274.367 0.514 40 0 CCABRN CCCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000068868708 348824568 /nfs/dbraw/zinc/82/45/68/348824568.db2.gz XAKFJVQATHRONX-UHFFFAOYSA-N 0 0 282.321 0.649 40 0 CCABRN O=C(c1cc2ccccc2oc1=O)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162360 349025579 /nfs/dbraw/zinc/02/55/79/349025579.db2.gz KBJUQXMJBJEHCZ-ONGXEEELSA-N 0 0 285.255 0.933 40 0 CCABRN O=S(=O)(c1ccccn1)N1CCC(CO)CC1 ZINC000091355837 180138929 /nfs/dbraw/zinc/13/89/29/180138929.db2.gz JNMHXAYKQPZGFD-UHFFFAOYSA-N 0 0 256.327 0.475 40 0 CCABRN O=C([C@H]1CCOC1)N1CCC2(CCCNC2=O)CC1 ZINC000108529455 186222385 /nfs/dbraw/zinc/22/23/85/186222385.db2.gz OFMAGGOJNTUBNR-NSHDSACASA-N 0 0 266.341 0.542 40 0 CCABRN CCC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000217355295 351947212 /nfs/dbraw/zinc/94/72/12/351947212.db2.gz BFJDGZCXRIEGQI-SECBINFHSA-N 0 0 271.342 0.900 40 0 CCABRN CCC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1 ZINC000217355367 351946680 /nfs/dbraw/zinc/94/66/80/351946680.db2.gz BFJDGZCXRIEGQI-VIFPVBQESA-N 0 0 271.342 0.900 40 0 CCABRN Nc1ccc(N2CCOCC2)c(C(=O)NC2CC2)c1 ZINC000225486573 352006941 /nfs/dbraw/zinc/00/69/41/352006941.db2.gz HNVZLGDLEMVLHD-UHFFFAOYSA-N 0 0 261.325 0.998 40 0 CCABRN [NH3+]C[C@]1(C(=O)[O-])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218000028 351952350 /nfs/dbraw/zinc/95/23/50/351952350.db2.gz AHZUOEZKXVJPIY-GXSJLCMTSA-N 0 0 289.740 0.916 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C1(CO)CO ZINC000218352434 351957082 /nfs/dbraw/zinc/95/70/82/351957082.db2.gz YRFBEMPLNZGVMM-GHMZBOCLSA-N 0 0 290.768 0.821 40 0 CCABRN Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218477716 351959065 /nfs/dbraw/zinc/95/90/65/351959065.db2.gz ABIDVKMXYZHMTB-HOSYDEDBSA-N 0 0 269.322 0.288 40 0 CCABRN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218562392 351960202 /nfs/dbraw/zinc/96/02/02/351960202.db2.gz FZMZECCPMXHUAZ-DMDPSCGWSA-N 0 0 283.349 0.542 40 0 CCABRN COC[C@@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218536553 351960345 /nfs/dbraw/zinc/96/03/45/351960345.db2.gz ZOMIGFUFSAILRV-GRYCIOLGSA-N 0 0 273.329 0.680 40 0 CCABRN CN(C)c1ncc(C[NH2+][C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760424 351961859 /nfs/dbraw/zinc/96/18/59/351961859.db2.gz MSQZFEJMBIPTOI-LLVKDONJSA-N 0 0 290.327 0.051 40 0 CCABRN CN1C(=O)[C@H]2[C@H]3CCC(=O)N3[C@H](c3cccnc3)[C@H]2C1=O ZINC000248044065 352429975 /nfs/dbraw/zinc/42/99/75/352429975.db2.gz PAUXSHYOAIEOKW-LPTSXCQYSA-N 0 0 285.303 0.358 40 0 CCABRN CCO[C@H]1CCOC2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248115583 352431446 /nfs/dbraw/zinc/43/14/46/352431446.db2.gz INUMFONSUABKGD-NSHDSACASA-N 0 0 279.340 0.830 40 0 CCABRN COC[C@@H]1CCOC12CN(C(=O)c1cnn(C)c1)C2 ZINC000248166294 352432758 /nfs/dbraw/zinc/43/27/58/352432758.db2.gz ZZWKSZKFCGALJI-NSHDSACASA-N 0 0 265.313 0.298 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cscn2)CCN1C(C)C ZINC000257277711 352552721 /nfs/dbraw/zinc/55/27/21/352552721.db2.gz NZBZNYCVHIXUOQ-LLVKDONJSA-N 0 0 296.396 0.424 40 0 CCABRN Cn1nnc2c1[C@H](COCc1cccnc1)CNC2 ZINC000306131250 354173057 /nfs/dbraw/zinc/17/30/57/354173057.db2.gz JZEYOIHAQWYWOS-NSHDSACASA-N 0 0 259.313 0.614 40 0 CCABRN CNc1cc(-c2ccccc2)nc(N[C@H](C)CO)n1 ZINC000329035917 202162786 /nfs/dbraw/zinc/16/27/86/202162786.db2.gz RGLXXJRHXBXTPS-SNVBAGLBSA-N 0 0 258.325 0.822 40 0 CCABRN COCCN1CN(C(=O)[C@@H]2CCC[C@H](OC)C2)CC1=O ZINC000329183602 202222610 /nfs/dbraw/zinc/22/26/10/202222610.db2.gz OYFBNOAWXSJCMG-NEPJUHHUSA-N 0 0 284.356 0.466 40 0 CCABRN CCO[C@@H]1CSC2(CN(S(=O)(=O)CC)C2)C1 ZINC000575403243 359042737 /nfs/dbraw/zinc/04/27/37/359042737.db2.gz GXVCJZDZAVQJHB-VIFPVBQESA-N 0 0 265.400 0.933 40 0 CCABRN CO[C@@H]1CCOC2(CN(C(=O)c3cnccn3)C2)C1 ZINC000575403368 359042780 /nfs/dbraw/zinc/04/27/80/359042780.db2.gz IMUMRQVPJMUURN-SNVBAGLBSA-N 0 0 263.297 0.497 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N(C)C)C1 ZINC000575403070 359042852 /nfs/dbraw/zinc/04/28/52/359042852.db2.gz CNLVFSIEVVSSCS-USWWRNFRSA-N 0 0 276.340 0.511 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1ncoc1C ZINC000585277472 359259397 /nfs/dbraw/zinc/25/93/97/359259397.db2.gz MAXKFATVVUEQKE-CYBMUJFWSA-N 0 0 281.312 0.480 40 0 CCABRN CCOCC(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@H]1C ZINC000585096493 359247860 /nfs/dbraw/zinc/24/78/60/359247860.db2.gz QFBPACYGXRZBLG-SNVBAGLBSA-N 0 0 294.355 0.525 40 0 CCABRN CNC(=O)CC[C@@]1(OC)CCCN(Cc2cc[nH]n2)C1 ZINC000585277427 359259441 /nfs/dbraw/zinc/25/94/41/359259441.db2.gz WJYWVNVFZRRNAW-AWEZNQCLSA-N 0 0 280.372 0.917 40 0 CCABRN O=C(Cc1ccco1)N1Cc2ccnn2CC[C@@H]1CO ZINC000585096734 359248415 /nfs/dbraw/zinc/24/84/15/359248415.db2.gz BONGPBRDXPODFG-GFCCVEGCSA-N 0 0 275.308 0.812 40 0 CCABRN COCCN1CC[C@@H]2CN(C(=O)C3CC(F)C3)C[C@@H]2C1=O ZINC000585107834 359248765 /nfs/dbraw/zinc/24/87/65/359248765.db2.gz KEVOMDAYUUUBIM-XVSSEFHLSA-N 0 0 298.358 0.688 40 0 CCABRN CN1C[C@@]2(CC1=O)COCCN(c1cnccn1)C2 ZINC000585104500 359249364 /nfs/dbraw/zinc/24/93/64/359249364.db2.gz OMTJOIHZFQSAJA-CYBMUJFWSA-N 0 0 262.313 0.162 40 0 CCABRN CO[C@@]1(CCC(N)=O)CCCN(Cc2ncc[nH]2)C1 ZINC000585275214 359256922 /nfs/dbraw/zinc/25/69/22/359256922.db2.gz ALCVXBFURJSLMN-CYBMUJFWSA-N 0 0 266.345 0.656 40 0 CCABRN CO[C@H]1CN(C(=O)CCCn2cccn2)C[C@H]1CC(N)=O ZINC000585275739 359257906 /nfs/dbraw/zinc/25/79/06/359257906.db2.gz ADRBLLCIMRIZHV-NEPJUHHUSA-N 0 0 294.355 0.012 40 0 CCABRN CO[C@H]1CN(Cc2ncc[nH]2)C[C@H]1CC(=O)N(C)C ZINC000585275719 359258105 /nfs/dbraw/zinc/25/81/05/359258105.db2.gz IQTSQVUQLMPRAH-MNOVXSKESA-N 0 0 266.345 0.335 40 0 CCABRN O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2cccc(F)c2)CC1 ZINC000585284384 359260594 /nfs/dbraw/zinc/26/05/94/359260594.db2.gz HUJPUTTYJOOOSF-UPJWGTAASA-N 0 0 295.310 0.094 40 0 CCABRN Cc1nc(/C=C/C(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)cs1 ZINC000585289449 359261588 /nfs/dbraw/zinc/26/15/88/359261588.db2.gz GNXHMLSYFABZHT-SZXPGBEWSA-N 0 0 282.365 0.807 40 0 CCABRN COC[C@H]1C[C@@H](NC(=O)c2ccc(Cl)cc2)[C@H](O)[C@@H]1O ZINC000225507726 189755005 /nfs/dbraw/zinc/75/50/05/189755005.db2.gz QKBHXMVOZUAJTR-JHEVNIALSA-N 0 0 299.754 0.827 40 0 biogenic,in-vitro CCABRN Cc1noc(C)c1C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257214141 190012768 /nfs/dbraw/zinc/01/27/68/190012768.db2.gz CKSLGFQQTKXBBV-NQBHXWOUSA-N 0 0 290.323 0.982 40 0 CCABRN O=C(c1ncccn1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257228201 190015942 /nfs/dbraw/zinc/01/59/42/190015942.db2.gz FSUHEQBXSUNKBK-CYBMUJFWSA-N 0 0 299.334 0.740 40 0 CCABRN O=C(c1cnccn1)N1CCOC[C@@H](Cc2cnccn2)C1 ZINC000257262747 190022220 /nfs/dbraw/zinc/02/22/20/190022220.db2.gz LMRGBSAOGHGIOB-LBPRGKRZSA-N 0 0 299.334 0.598 40 0 CCABRN Cc1ccnn1CCC(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257288128 190026733 /nfs/dbraw/zinc/02/67/33/190026733.db2.gz PSYXPSOBPSOXQY-YRGRVCCFSA-N 0 0 281.356 0.314 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCCn2cccn2)[C@H]1O ZINC000257287569 190027134 /nfs/dbraw/zinc/02/71/34/190027134.db2.gz PQMSRJXLEUZQOF-NQBHXWOUSA-N 0 0 267.329 0.318 40 0 CCABRN CN(Cc1nnc([C@@H]2CCCCN2)o1)S(C)(=O)=O ZINC000257299982 190029672 /nfs/dbraw/zinc/02/96/72/190029672.db2.gz RSKHBTQRQDLRQY-QMMMGPOBSA-N 0 0 274.346 0.276 40 0 CCABRN CC(=O)N1CCN(C)[C@@H](C(=O)Nc2ccccc2)C1 ZINC000257300527 190029754 /nfs/dbraw/zinc/02/97/54/190029754.db2.gz RUPQMDUSATXTRW-CYBMUJFWSA-N 0 0 261.325 0.788 40 0 CCABRN Cn1cnc(C(=O)N2CCO[C@@H](c3nccnc3N)C2)c1 ZINC000257344828 190037479 /nfs/dbraw/zinc/03/74/79/190037479.db2.gz ZYUOQOLEWPSHKG-SNVBAGLBSA-N 0 0 288.311 0.006 40 0 CCABRN O=C(c1ccncn1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257316207 190032416 /nfs/dbraw/zinc/03/24/16/190032416.db2.gz VEOZTPNIMYUJAY-LLVKDONJSA-N 0 0 259.269 0.413 40 0 CCABRN c1nc(CN2CCOC[C@@H](Cc3ccncn3)C2)c[nH]1 ZINC000257318883 190033671 /nfs/dbraw/zinc/03/36/71/190033671.db2.gz VPUWSCDIPZJGKL-LBPRGKRZSA-N 0 0 273.340 0.891 40 0 CCABRN C[C@@H]1CCC[C@@H](N2CN=C(NS(C)(=O)=O)NC2)[C@@H]1C ZINC000040387222 296433101 /nfs/dbraw/zinc/43/31/01/296433101.db2.gz OZPLGMFKXGJMJB-GMTAPVOTSA-N 0 0 288.417 0.537 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O ZINC000242750487 256698129 /nfs/dbraw/zinc/69/81/29/256698129.db2.gz ZOMIGFUFSAILRV-TUAOUCFPSA-N 0 0 273.329 0.680 40 0 CCABRN CCOC(=O)[C@]1(N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O ZINC000242687247 256698191 /nfs/dbraw/zinc/69/81/91/256698191.db2.gz UBFDHNFSAITZBH-SCRDCRAPSA-N 0 0 297.376 0.766 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C[NH3+])C(=O)[O-] ZINC000242463750 256698733 /nfs/dbraw/zinc/69/87/33/256698733.db2.gz DIXPNMYYHODTFO-FOGDFJRCSA-N 0 0 287.312 0.366 40 0 CCABRN COC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(OC)cc1 ZINC000242390319 256699457 /nfs/dbraw/zinc/69/94/57/256699457.db2.gz AKKUXXIJJDOKPQ-UPJWGTAASA-N 0 0 285.365 0.550 40 0 CCABRN CCOC(=O)C(CC[C@@H](C)O)(NC(C)=O)C(=O)OCC ZINC000072220811 256706475 /nfs/dbraw/zinc/70/64/75/256706475.db2.gz DMBVUJOFIAXICU-SECBINFHSA-N 0 0 289.328 0.149 40 0 CCABRN O=C([C@@H]1CCOC1)N1CC[C@@H](O)[C@@H]1Cc1cccnc1 ZINC000096200132 256819786 /nfs/dbraw/zinc/81/97/86/256819786.db2.gz FXIZNMQFNSHRRJ-HZSPNIEDSA-N 0 0 276.336 0.622 40 0 CCABRN Cc1cnc(N2CC3(C2)CCN(S(C)(=O)=O)C3)nc1 ZINC000096202615 256823154 /nfs/dbraw/zinc/82/31/54/256823154.db2.gz OUNYHVAWTSRLFC-UHFFFAOYSA-N 0 0 282.369 0.257 40 0 CCABRN CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CO1)C(=O)C2 ZINC000021297263 388795622 /nfs/dbraw/zinc/79/56/22/388795622.db2.gz RKJOKGHHDGMFPD-RSZHZNHOSA-N 0 0 259.327 0.916 40 0 CCABRN C[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=S)[C@@H](O)[C@@H]1O ZINC000004946344 388761086 /nfs/dbraw/zinc/76/10/86/388761086.db2.gz ARGJBKSQAGWATL-UHTZMRCNSA-N 0 0 268.298 0.128 40 0 CCABRN NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1 ZINC000045574229 388874053 /nfs/dbraw/zinc/87/40/53/388874053.db2.gz QBUOTQJJUUYBND-UHFFFAOYSA-N 0 0 282.365 0.889 40 0 CCABRN O=S1(=O)C=C[C@@H](NC(=S)OCCCCCCO)C1 ZINC000040167913 388851027 /nfs/dbraw/zinc/85/10/27/388851027.db2.gz HHONQWBIGDVUNC-SNVBAGLBSA-N 0 0 293.410 0.741 40 0 CCABRN CN1CCN(C(=O)[C@H]2CCCN(c3cccnn3)C2)CC1 ZINC000072366364 388961627 /nfs/dbraw/zinc/96/16/27/388961627.db2.gz NCMXWZHAMXXFOP-ZDUSSCGKSA-N 0 0 289.383 0.467 40 0 CCABRN O=C(NCCO)[C@H]1CN(c2ccccc2)CCO1 ZINC000072382140 388961818 /nfs/dbraw/zinc/96/18/18/388961818.db2.gz GBVHNIXXWGIQFS-GFCCVEGCSA-N 0 0 250.298 0.000 40 0 CCABRN CC(=O)NC1CCC([N@H+](CC(=O)[O-])C2CC2)CC1 ZINC000079405161 388995962 /nfs/dbraw/zinc/99/59/62/388995962.db2.gz YEDOAKMDGPXLAG-UHFFFAOYSA-N 0 0 254.330 0.983 40 0 CCABRN NC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3ccco3)[C@H]2C1 ZINC000096185475 389047994 /nfs/dbraw/zinc/04/79/94/389047994.db2.gz KLVFJMXOZKTZHX-JBLDHEPKSA-N 0 0 293.323 0.425 40 0 CCABRN Cc1nnn2c1CO[C@@H](CNC(=O)Cc1ccsc1)C2 ZINC000096199163 389050676 /nfs/dbraw/zinc/05/06/76/389050676.db2.gz BNORFUYLNBYGKK-NSHDSACASA-N 0 0 292.364 0.906 40 0 CCABRN CCS(=O)(=O)N1CCC2(CN(Cc3ccncc3)C2)C1 ZINC000096202679 389051099 /nfs/dbraw/zinc/05/10/99/389051099.db2.gz HWGFVJAXXVRKCS-UHFFFAOYSA-N 0 0 295.408 0.939 40 0 CCABRN COCC(=O)N1CCOC[C@@H]1c1csc(C)n1 ZINC000096218742 389053969 /nfs/dbraw/zinc/05/39/69/389053969.db2.gz IZQBVBKQSOQRFF-SNVBAGLBSA-N 0 0 256.327 0.998 40 0 CCABRN O=C(CCO)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1 ZINC000096220126 389053974 /nfs/dbraw/zinc/05/39/74/389053974.db2.gz QOWVANHBLUYTBR-BXUZGUMPSA-N 0 0 292.339 0.031 40 0 CCABRN O=C([C@H]1CCCO1)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096245042 389056420 /nfs/dbraw/zinc/05/64/20/389056420.db2.gz LGRVFQDSYRZQNA-FRRDWIJNSA-N 0 0 278.352 0.492 40 0 CCABRN C[C@@](Br)([C@H](O)C1CC1)S(C)(=O)=O ZINC000096521319 389064026 /nfs/dbraw/zinc/06/40/26/389064026.db2.gz KXIKRTIOZJQRJV-RQJHMYQMSA-N 0 0 257.149 0.913 40 0 CCABRN CN1CCC2(CCN(C(=O)C3CCOCC3)CC2)C1=O ZINC000096046732 389043638 /nfs/dbraw/zinc/04/36/38/389043638.db2.gz PDEQUGKICHQYNF-UHFFFAOYSA-N 0 0 280.368 0.884 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000242548215 389201787 /nfs/dbraw/zinc/20/17/87/389201787.db2.gz LDGJLRPBPJMXAJ-TUAOUCFPSA-N 0 0 255.339 0.541 40 0 CCABRN CCCNC(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000243319299 389203599 /nfs/dbraw/zinc/20/35/99/389203599.db2.gz LMIHYCANBABXFS-UHFFFAOYSA-N 0 0 270.354 0.979 40 0 CCABRN COCCNC(=O)C(=O)NCc1ccc(OC(C)C)cc1 ZINC000408707293 389374733 /nfs/dbraw/zinc/37/47/33/389374733.db2.gz MKFCJINSTXVFAS-UHFFFAOYSA-N 0 0 294.351 0.853 40 0 CCABRN CCC[C@H]1NC(=N[N+](=O)[O-])NC(C)=C1C(=O)OCC ZINC000408732796 389376026 /nfs/dbraw/zinc/37/60/26/389376026.db2.gz ZEJXJNXCCDXCJJ-MRVPVSSYSA-N 0 0 270.289 0.733 40 0 CCABRN CC[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OCC(C)C ZINC000409002083 389377043 /nfs/dbraw/zinc/37/70/43/389377043.db2.gz MAKQTBMKANQLRU-UWVGGRQHSA-N 0 0 287.360 0.527 40 0 CCABRN Cn1nnc(NC(=O)COc2ccccc2Cl)n1 ZINC000000558067 169667948 /nfs/dbraw/zinc/66/79/48/169667948.db2.gz SYUKZMSDNVXQFO-UHFFFAOYSA-N 0 0 267.676 0.881 40 0 CCABRN Cc1cc2c(o1)c1cnn([C@H](C)C(N)=O)c(=O)c1n2C ZINC000072373652 292017599 /nfs/dbraw/zinc/01/75/99/292017599.db2.gz CJUISRUQWDHMSP-SSDOTTSWSA-N 0 0 274.280 0.836 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2Cc1ccco1 ZINC000002405061 296493495 /nfs/dbraw/zinc/49/34/95/296493495.db2.gz MRPJLHKSWOSHIB-BDAKNGLRSA-N 0 0 272.351 0.135 40 0 CCABRN CS(=O)(=O)c1cc(N)cc(N2CCOCC2)c1 ZINC000085223801 135035630 /nfs/dbraw/zinc/03/56/30/135035630.db2.gz QNXILYNPFWYOOZ-UHFFFAOYSA-N 0 0 256.327 0.509 40 0 CCABRN CCOC[C@H]1CCS(=O)(=O)C12CN(c1ncccn1)C2 ZINC000253387312 286180756 /nfs/dbraw/zinc/18/07/56/286180756.db2.gz ZYCPSEVESAESPS-LLVKDONJSA-N 0 0 297.380 0.507 40 0 CCABRN COc1ccc(/C=c2/sc3ncnn3c2=O)cc1 ZINC000000208242 286268907 /nfs/dbraw/zinc/26/89/07/286268907.db2.gz SUKZTPQBMIEINA-UXBLZVDNSA-N 0 0 259.290 0.707 40 0 CCABRN CS(=O)(=O)N1CC[C@]2(C[C@H](Oc3ccccn3)CO2)C1 ZINC000096107664 286612166 /nfs/dbraw/zinc/61/21/66/286612166.db2.gz KFSUTXRHNIYTRT-AAEUAGOBSA-N 0 0 298.364 0.653 40 0 CCABRN COc1cc(OC)c(C(=O)C=O)cc1C(=O)C=O ZINC000001689491 169743042 /nfs/dbraw/zinc/74/30/42/169743042.db2.gz ZHRZUIOPDDEONR-UHFFFAOYSA-N 0 0 250.206 0.467 40 0 CCABRN C[C@@H]1C(=O)NC[C@H]2CN(C(=O)N3CCCC3)C[C@H]21 ZINC000096066502 287187788 /nfs/dbraw/zinc/18/77/88/287187788.db2.gz KLDNPLWORLNHFC-DCAQKATOSA-N 0 0 251.330 0.516 40 0 CCABRN CCOC(=O)[C@@H](NC(C)=O)[C@H](O)c1ccc(N)cc1 ZINC000003040525 169850784 /nfs/dbraw/zinc/85/07/84/169850784.db2.gz KMYPFHODRWOLOI-NWDGAFQWSA-N 0 0 266.297 0.370 40 0 CCABRN O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCOCC1 ZINC000003601805 169900388 /nfs/dbraw/zinc/90/03/88/169900388.db2.gz DBZMAKNIJBUOLD-LBPRGKRZSA-N 0 0 274.320 0.898 40 0 CCABRN COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@@H]32)cc1 ZINC000004236117 169946917 /nfs/dbraw/zinc/94/69/17/169946917.db2.gz VZPCTTMJFVFDNW-UMSGYPCISA-N 0 0 294.307 0.344 40 0 biogenic,in-vitro CCABRN COc1cc2ncn([C@H]3C[C@H](O)[C@H](CO)O3)c2cc1OC ZINC000004824007 170023631 /nfs/dbraw/zinc/02/36/31/170023631.db2.gz NMELIIRNNKJYFR-LEWSCRJBSA-N 0 0 294.307 0.694 40 0 CCABRN COc1cc2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2cc1OC ZINC000004824009 170023998 /nfs/dbraw/zinc/02/39/98/170023998.db2.gz NMELIIRNNKJYFR-SWHYSGLUSA-N 0 0 294.307 0.694 40 0 CCABRN COCCCNC(=O)C(=O)NCc1ccc(OC)cc1 ZINC000004832408 170025899 /nfs/dbraw/zinc/02/58/99/170025899.db2.gz KWYFBMFCDWRLPG-UHFFFAOYSA-N 0 0 280.324 0.464 40 0 CCABRN C[C@@H](Sc1nnc(-c2cnccn2)o1)C(N)=O ZINC000004890898 170036963 /nfs/dbraw/zinc/03/69/63/170036963.db2.gz GFNKEFNPTZMKKM-RXMQYKEDSA-N 0 0 251.271 0.493 40 0 CCABRN CCOC(=O)C(=O)[C@H]1CC(c2ccccc2)=NNC1=O ZINC000005639753 170123019 /nfs/dbraw/zinc/12/30/19/170123019.db2.gz NYJKNXYUKKMZOY-SNVBAGLBSA-N 0 0 274.276 0.659 40 0 CCABRN O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@@H]21)NC1CCCCC1 ZINC000006131184 170178830 /nfs/dbraw/zinc/17/88/30/170178830.db2.gz WOQYIWIHCYZWJV-IRCOFANPSA-N 0 0 270.329 0.145 40 0 biogenic,in-vitro CCABRN CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(F)cc1F ZINC000009915504 170391046 /nfs/dbraw/zinc/39/10/46/170391046.db2.gz ZHGNVTMLGLJHSQ-QMMMGPOBSA-N 0 0 272.251 0.790 40 0 CCABRN O=CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000013673905 170576136 /nfs/dbraw/zinc/57/61/36/170576136.db2.gz WXJWBXAMLSWAHO-UHFFFAOYSA-N 0 0 268.338 0.290 40 0 CCABRN Nc1nnc(-c2ccn(-c3ccc(N)cn3)n2)s1 ZINC000408717669 411809976 /nfs/dbraw/zinc/80/99/76/411809976.db2.gz NKGBINUEMPVFFD-UHFFFAOYSA-N 0 0 259.298 0.950 40 0 CCABRN CC(C)OCCNC(=O)c1cnc2ccccn2c1=O ZINC000019450466 170803451 /nfs/dbraw/zinc/80/34/51/170803451.db2.gz CMFCDMXTIWPDQI-UHFFFAOYSA-N 0 0 275.308 0.849 40 0 CCABRN CC(C)(C)OC(=O)N1CCN(Cn2cncn2)CC1 ZINC000022113781 171352959 /nfs/dbraw/zinc/35/29/59/171352959.db2.gz RLXVCEBPWOADHO-UHFFFAOYSA-N 0 0 267.333 0.788 40 0 CCABRN C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(C)CC1 ZINC000022585609 171392594 /nfs/dbraw/zinc/39/25/94/171392594.db2.gz DDVDLAKETSUXRT-STQMWFEESA-N 0 0 253.390 0.929 40 0 CCABRN C[C@@H]1CC[N@H+](CCNC(=O)c2ccc(C(=O)[O-])nc2)C1 ZINC000653293168 412282717 /nfs/dbraw/zinc/28/27/17/412282717.db2.gz LKENIBXMINPCTI-SNVBAGLBSA-N 0 0 277.324 0.851 40 0 CCABRN CN(CCN1CCOCC1)c1ccnc(Cl)n1 ZINC000038579692 174147658 /nfs/dbraw/zinc/14/76/58/174147658.db2.gz HXLCFNDGJHJDRH-UHFFFAOYSA-N 0 0 256.737 0.898 40 0 CCABRN Cc1ccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000040168940 174199744 /nfs/dbraw/zinc/19/97/44/174199744.db2.gz LLVHDJUZYZEJJB-GHMZBOCLSA-N 0 0 266.322 0.690 40 0 CCABRN CCc1ccccc1NC(=O)CN(C)S(=O)(=O)N(C)C ZINC000045797437 175384075 /nfs/dbraw/zinc/38/40/75/175384075.db2.gz GJKFAIPXSJIFQV-UHFFFAOYSA-N 0 0 299.396 0.926 40 0 CCABRN CNC(=O)c1c(F)c(F)c(F)c(F)c1C(N)=O ZINC000064220108 175690666 /nfs/dbraw/zinc/69/06/66/175690666.db2.gz ISOLUNYTZVXGNB-UHFFFAOYSA-N 0 0 250.151 0.702 40 0 CCABRN O=C(Nc1ccc([C@H]2OCC(=O)N[C@@H]2CO)cc1)C1CC1 ZINC000072321058 176368637 /nfs/dbraw/zinc/36/86/37/176368637.db2.gz VVLMDSSOKJMIAD-TZMCWYRMSA-N 0 0 290.319 0.584 40 0 biogenic,in-vitro CCABRN COCCN1CCC[C@H](c2ncncc2S(C)(=O)=O)C1 ZINC000072356509 176375761 /nfs/dbraw/zinc/37/57/61/176375761.db2.gz CDTZIBCJQFRXGG-NSHDSACASA-N 0 0 299.396 0.706 40 0 CCABRN Cc1c[nH]nc1[C@H]1CCCN1S(=O)(=O)c1cn(C)cn1 ZINC000072364484 176379664 /nfs/dbraw/zinc/37/96/64/176379664.db2.gz BGLFAFVMABYLAX-SNVBAGLBSA-N 0 0 295.368 0.977 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC(c2cc[nH]n2)CC1 ZINC000072364569 176379685 /nfs/dbraw/zinc/37/96/85/176379685.db2.gz DPHBCMGWDZSCEH-UHFFFAOYSA-N 0 0 281.341 0.701 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)C2(c3ccccc3)CC2)CCO1 ZINC000072379591 176386882 /nfs/dbraw/zinc/38/68/82/176386882.db2.gz AXIIRCJPVJYCKE-HNNXBMFYSA-N 0 0 288.347 0.821 40 0 CCABRN COCC(=O)N1CCO[C@H](c2ccc(N(C)C)cn2)C1 ZINC000072380986 176387025 /nfs/dbraw/zinc/38/70/25/176387025.db2.gz DTLPNBSYGYRHJR-ZDUSSCGKSA-N 0 0 279.340 0.694 40 0 CCABRN Nc1nc([C@@H]2CCCN2C(=O)CO)cc(C(F)(F)F)n1 ZINC000072380937 176387029 /nfs/dbraw/zinc/38/70/29/176387029.db2.gz VKDNXNLGSXFDCI-ZETCQYMHSA-N 0 0 290.245 0.733 40 0 CCABRN Cc1nc(CN2CCOC[C@H](Cc3cnccn3)C2)no1 ZINC000072386275 176391496 /nfs/dbraw/zinc/39/14/96/176391496.db2.gz KGIUFAPCPNYWOO-GFCCVEGCSA-N 0 0 289.339 0.859 40 0 CCABRN Cc1nc(N)n(CC(=O)NCc2ccco2)c(=O)c1C ZINC000072398136 176395968 /nfs/dbraw/zinc/39/59/68/176395968.db2.gz PFSCMZJQLIOWBW-UHFFFAOYSA-N 0 0 276.296 0.352 40 0 CCABRN O=C(Cn1c(=O)oc2ccccc21)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162436 176669388 /nfs/dbraw/zinc/66/93/88/176669388.db2.gz AOEFEZZDHRNUBM-WPRPVWTQSA-N 0 0 288.259 0.121 40 0 CCABRN COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@H]3C2=O)cc1 ZINC000000275047 277159505 /nfs/dbraw/zinc/15/95/05/277159505.db2.gz FJXUOWFMTARRJB-MPZDIEGVSA-N 0 0 299.282 0.916 40 0 CCABRN CC(=O)N1CCC[C@@H](c2ncncc2S(C)(=O)=O)C1 ZINC000072369475 278005557 /nfs/dbraw/zinc/00/55/57/278005557.db2.gz PQCXUDRRMKGFLZ-SNVBAGLBSA-N 0 0 283.353 0.606 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccoc3)C[C@@H]21 ZINC000108528559 278050210 /nfs/dbraw/zinc/05/02/10/278050210.db2.gz GPSDKJDBQYZJHB-STQMWFEESA-N 0 0 278.308 0.741 40 0 CCABRN CC(=O)N1CCn2c(nnc2[C@H]2CCCCN2C(C)=O)C1 ZINC000072374015 278060996 /nfs/dbraw/zinc/06/09/96/278060996.db2.gz YUPHLDVWWKAPND-GFCCVEGCSA-N 0 0 291.355 0.714 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)NN2CCOCC2)cc1 ZINC000000238343 278202837 /nfs/dbraw/zinc/20/28/37/278202837.db2.gz LQKKAHKJONXYPX-UHFFFAOYSA-N 0 0 299.352 0.171 40 0 CCABRN C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000005747937 279179041 /nfs/dbraw/zinc/17/90/41/279179041.db2.gz RJUXDYWRNZACOM-MPTQWLOMSA-N 0 0 285.299 0.882 40 0 CCABRN Cc1ccc(-n2ncc3c2ncn(N)c3=O)cc1F ZINC000085397933 280749023 /nfs/dbraw/zinc/74/90/23/280749023.db2.gz DZVZNNJRERYYKM-UHFFFAOYSA-N 0 0 259.244 0.744 40 0 CCABRN CC1(C)O[C@H](CO)[C@H]2OC(C)(C)O[C@@H](CO)[C@@H]2O1 ZINC000008649799 281419284 /nfs/dbraw/zinc/41/92/84/281419284.db2.gz UJZDNJFLAFORCI-FIRGSJFUSA-N 0 0 262.302 0.011 40 0 CCABRN CN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CCOC1)CC2 ZINC000108531628 289864680 /nfs/dbraw/zinc/86/46/80/289864680.db2.gz GTSRZFSNKKDHPG-GFCCVEGCSA-N 0 0 280.368 0.884 40 0 CCABRN Cn1c(=O)c2c(n(C)c1=O)Nc1ccccc1[S@@](=O)C2 ZINC000005579954 294137954 /nfs/dbraw/zinc/13/79/54/294137954.db2.gz NNLHJGLRZVDLKG-HXUWFJFHSA-N 0 0 291.332 0.449 40 0 CCABRN CO[C@H]1CCN(S(=O)(=O)N(C)C)C[C@@]12CCCO2 ZINC000257232340 294554327 /nfs/dbraw/zinc/55/43/27/294554327.db2.gz GKMPVIFNPGIIAP-QWRGUYRKSA-N 0 0 278.374 0.063 40 0 CCABRN CS(=O)(=O)N1CCC2(CCN(CC3CC3)C2=O)CC1 ZINC000096046888 295514911 /nfs/dbraw/zinc/51/49/11/295514911.db2.gz CGNRCNNBVCJYBJ-UHFFFAOYSA-N 0 0 286.397 0.671 40 0 CCABRN O=C1O[C@@H]2C[C@H]1N(S(=O)(=O)c1cccs1)C2 ZINC000075162569 304695031 /nfs/dbraw/zinc/69/50/31/304695031.db2.gz MXBJERKZVQQPGM-RNFRBKRXSA-N 0 0 259.308 0.437 40 0 CCABRN O=C1[C@H]2[C@@H](C(=O)N1[C@@H]1CCC(=O)NC1=O)C1CCC2CC1 ZINC000001763885 304719401 /nfs/dbraw/zinc/71/94/01/304719401.db2.gz LEPROQKAMGEMHO-PETRLQHGSA-N 0 0 290.319 0.213 40 0 CCABRN Cc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000012139623 301997614 /nfs/dbraw/zinc/99/76/14/301997614.db2.gz PFMMRNNHEYISFM-WDEREUQCSA-N 0 0 282.390 0.855 40 0 CCABRN Cc1nc(CCC(=O)[O-])cc([C@@H]2CCCN2C(=O)C[NH3+])n1 ZINC000257214956 302585234 /nfs/dbraw/zinc/58/52/34/302585234.db2.gz COCAAZXGFRNEOR-LBPRGKRZSA-N 0 0 292.339 0.424 40 0 CCABRN CC(C)(C)OC(=O)[C@@H](C(=O)[O-])[C@H]([NH3+])Cc1ccncc1 ZINC000071610476 327104947 /nfs/dbraw/zinc/10/49/47/327104947.db2.gz YHLCLOHHEMWMIK-GHMZBOCLSA-N 0 0 280.324 0.994 40 0 CCABRN COC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC ZINC000005976558 332576782 /nfs/dbraw/zinc/57/67/82/332576782.db2.gz DFXUYFITVOWQNH-SSDOTTSWSA-N 0 0 261.274 0.616 40 0 CCABRN COC(=O)[C@H]1CS[C@H](C(F)(F)F)CC(=O)N1 ZINC000225806335 333182667 /nfs/dbraw/zinc/18/26/67/333182667.db2.gz QLXVWELDXDGHRC-UHNVWZDZSA-N 0 0 257.233 0.712 40 0 CCABRN O=C(NCN1CCN(c2ccccn2)CC1)c1cnccn1 ZINC000004257914 534523195 /nfs/dbraw/zinc/52/31/95/534523195.db2.gz ZMLWYLGWZBJBDQ-UHFFFAOYSA-N 0 0 298.350 0.381 40 0 CCABRN CCOC(=O)N([C@@H]1CCS(=O)(=O)C1)C(C)(C)CO ZINC000217356978 567167013 /nfs/dbraw/zinc/16/70/13/567167013.db2.gz WGRHEBGYCKVYIK-SECBINFHSA-N 0 0 279.358 0.403 40 0 CCABRN C[C@H]1OCC[C@@H]1[S@@](=O)CC(=O)NCc1ccco1 ZINC000096483974 230380844 /nfs/dbraw/zinc/38/08/44/230380844.db2.gz FQXFYNSKGRWLJH-CINLLBHHSA-N 0 0 271.338 0.822 40 0 CCABRN COCCNC(=O)C(=O)N1CCc2ccccc2C1 ZINC000170334900 230395098 /nfs/dbraw/zinc/39/50/98/230395098.db2.gz AOPWVUJHHMIBCP-UHFFFAOYSA-N 0 0 262.309 0.334 40 0 CCABRN O=C(NCCCCCO)C(=O)NCc1ccco1 ZINC000170367953 230395219 /nfs/dbraw/zinc/39/52/19/230395219.db2.gz YBGJSPAVSSXUOI-UHFFFAOYSA-N 0 0 254.286 0.175 40 0 CCABRN CN(C)c1ncc(-c2cc(C(=O)NCCO)n(C)c2)cn1 ZINC000096037554 185069474 /nfs/dbraw/zinc/06/94/74/185069474.db2.gz SJYIIZAMJFLOLW-UHFFFAOYSA-N 0 0 289.339 0.270 40 0 CCABRN COC[C@@H]1c2nnn(C)c2CCN1C(=O)c1cccn1C ZINC000096045257 185071570 /nfs/dbraw/zinc/07/15/70/185071570.db2.gz ZTTQXICIODHRJG-GFCCVEGCSA-N 0 0 289.339 0.540 40 0 CCABRN Cc1cnc(C(=O)N2CCC3(CCNC3=O)CC2)cn1 ZINC000096062914 185082432 /nfs/dbraw/zinc/08/24/32/185082432.db2.gz URQCGMLIEVKFDI-UHFFFAOYSA-N 0 0 274.324 0.527 40 0 CCABRN Cn1cccc1C(=O)N1CCc2ccc(=O)[nH]c2CC1 ZINC000096067720 185085655 /nfs/dbraw/zinc/08/56/55/185085655.db2.gz QGRAASVEQUHFPF-UHFFFAOYSA-N 0 0 271.320 0.954 40 0 CCABRN O=C(c1ccsc1)N1CC[C@@H]2[C@H]1CC(=O)N2CCO ZINC000096081276 185091289 /nfs/dbraw/zinc/09/12/89/185091289.db2.gz BRGLLXSWXMKJHO-GHMZBOCLSA-N 0 0 280.349 0.556 40 0 CCABRN CS(=O)(=O)N1CC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1 ZINC000096107841 185100327 /nfs/dbraw/zinc/10/03/27/185100327.db2.gz KFSUTXRHNIYTRT-YPMHNXCESA-N 0 0 298.364 0.653 40 0 CCABRN CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CCOC ZINC000096056508 349616637 /nfs/dbraw/zinc/61/66/37/349616637.db2.gz DXJOHAGYMPNTNK-GHMZBOCLSA-N 0 0 290.385 0.048 40 0 CCABRN O[C@@H]1CCN(c2ncncc2I)C1 ZINC000085467508 179072817 /nfs/dbraw/zinc/07/28/17/179072817.db2.gz HOCGPNJKSHOBIE-ZCFIWIBFSA-N 0 0 291.092 0.652 40 0 CCABRN Cc1csc(C(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)c1 ZINC000085469378 179074535 /nfs/dbraw/zinc/07/45/35/179074535.db2.gz WTOMKOQTOPRPEB-IVZWLZJFSA-N 0 0 255.339 0.918 40 0 CCABRN CCC[C@@H](C)C1(C[C@@H](C)O)C(=O)NC(=O)NC1=O ZINC000001565291 347955756 /nfs/dbraw/zinc/95/57/56/347955756.db2.gz LEAROGYCWPDCOS-HTQZYQBOSA-N 0 0 256.302 0.546 40 0 CCABRN CCOC(=O)[C@H](C(=O)CC)[C@@H](COC)C(=O)OC ZINC000001707730 347960684 /nfs/dbraw/zinc/96/06/84/347960684.db2.gz QAADXHVYOIUFQV-SCZZXKLOSA-N 0 0 260.286 0.580 40 0 CCABRN CCOP(=O)(CC(=O)N[C@@H](C(N)=O)C(C)C)OCC ZINC000002044099 347964966 /nfs/dbraw/zinc/96/49/66/347964966.db2.gz MBZDPLXDDHXYNL-SNVBAGLBSA-N 0 0 294.288 0.879 40 0 CCABRN COc1cccc(C(=O)N2CCN(C=O)CC2)c1OC ZINC000000496412 347949111 /nfs/dbraw/zinc/94/91/11/347949111.db2.gz KDLGOYFAPFCMTG-UHFFFAOYSA-N 0 0 278.308 0.618 40 0 CCABRN CCOCCCNC(=S)N1CCN(CC)CC1 ZINC000004216683 347991429 /nfs/dbraw/zinc/99/14/29/347991429.db2.gz AIMZOKZEXAFWQQ-UHFFFAOYSA-N 0 0 259.419 0.925 40 0 CCABRN CCOC(=O)[C@H]1CN(CCc2ccccc2)C(=O)C1=O ZINC000004352992 347994619 /nfs/dbraw/zinc/99/46/19/347994619.db2.gz GEAVJBAVJBPHQE-LBPRGKRZSA-N 0 0 275.304 0.820 40 0 CCABRN CCNS(=O)(=O)c1ccc(CCC(=O)NC)cc1 ZINC000006594483 348005618 /nfs/dbraw/zinc/00/56/18/348005618.db2.gz DPNPJJLNLUFHHI-UHFFFAOYSA-N 0 0 270.354 0.663 40 0 CCABRN CCn1ccc(C(=O)N2CCC[C@]2(C)C(=O)NC)n1 ZINC000019746535 348069289 /nfs/dbraw/zinc/06/92/89/348069289.db2.gz DEQKDSMIQALMHX-CYBMUJFWSA-N 0 0 264.329 0.644 40 0 CCABRN CCCc1ncc(CN2CCO[C@](C)(C(=O)NC)C2)cn1 ZINC000019746929 348069330 /nfs/dbraw/zinc/06/93/30/348069330.db2.gz HAVABHALCRHNKE-HNNXBMFYSA-N 0 0 292.383 0.766 40 0 CCABRN O[C@H](CN1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000019785016 348070168 /nfs/dbraw/zinc/07/01/68/348070168.db2.gz KQLFMJGLIOYGBR-GFCCVEGCSA-N 0 0 265.309 0.823 40 0 CCABRN Cc1ncc(C(=O)N2CCC(C(N)=O)CC2)c(C)n1 ZINC000019937085 348074120 /nfs/dbraw/zinc/07/41/20/348074120.db2.gz ZFIZAKJSJZXMCE-UHFFFAOYSA-N 0 0 262.313 0.431 40 0 CCABRN COc1cc(OC)c(C(=O)[C@@H]([NH3+])CC(=O)[O-])c(OC)c1 ZINC000016698361 348050311 /nfs/dbraw/zinc/05/03/11/348050311.db2.gz RVHCZLMCQTZLKM-QMMMGPOBSA-N 0 0 283.280 0.697 40 0 CCABRN O=C(NCCc1ccccc1)[C@H]1CC(=O)Nc2ncnn21 ZINC000017009469 348051872 /nfs/dbraw/zinc/05/18/72/348051872.db2.gz YHXJUEFHZVNJBL-LLVKDONJSA-N 0 0 285.307 0.520 40 0 CCABRN COc1ccc(CCNC(=O)CNN2CCOCC2)cc1 ZINC000019172944 348057924 /nfs/dbraw/zinc/05/79/24/348057924.db2.gz DUNMEVCWLSJDQW-UHFFFAOYSA-N 0 0 293.367 0.191 40 0 CCABRN Cn1cnc2ccc(NC(=O)c3nonc3N)cc21 ZINC000019291811 348058826 /nfs/dbraw/zinc/05/88/26/348058826.db2.gz CCVVKRAWKHSSBJ-UHFFFAOYSA-N 0 0 258.241 0.791 40 0 CCABRN C(=C/N1CCOCC1)\c1nnnn1-c1ccccc1 ZINC000019418689 348061864 /nfs/dbraw/zinc/06/18/64/348061864.db2.gz SJIRQUKCAUEYSG-VOTSOKGWSA-N 0 0 257.297 0.965 40 0 CCABRN COc1cc(Cc2cnc(N)[nH]c2=O)cc(OC)c1OC ZINC000032207804 348131934 /nfs/dbraw/zinc/13/19/34/348131934.db2.gz ZKFZTBRMADDRMK-UHFFFAOYSA-N 0 0 291.307 0.969 40 0 in-vitro CCABRN CS(=O)(=O)N1CCN(C(=O)c2ccsc2)CC1 ZINC000036709781 348168689 /nfs/dbraw/zinc/16/86/89/348168689.db2.gz HRMAHHKSNMATET-UHFFFAOYSA-N 0 0 274.367 0.466 40 0 CCABRN CCNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000038832170 348228108 /nfs/dbraw/zinc/22/81/08/348228108.db2.gz VFQWEIMXFJXCOT-LLVKDONJSA-N 0 0 284.337 0.350 40 0 CCABRN CN(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000042210307 348269736 /nfs/dbraw/zinc/26/97/36/348269736.db2.gz UKVDFIWLZCWQAA-RYUDHWBXSA-N 0 0 289.784 0.930 40 0 CCABRN COC(=O)C(C(=O)OC)[C@H]1CC(=O)OC(C)(C)C1 ZINC000001577662 290852143 /nfs/dbraw/zinc/85/21/43/290852143.db2.gz AZDVNEFSUUVZCM-ZETCQYMHSA-N 0 0 258.270 0.680 40 0 CCABRN CCOC(=O)c1nc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000043191556 348305736 /nfs/dbraw/zinc/30/57/36/348305736.db2.gz DBZRJYYIODORCR-UHFFFAOYSA-N 0 0 276.248 0.871 40 0 CCABRN Cc1nnc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)s1 ZINC000043407198 348308312 /nfs/dbraw/zinc/30/83/12/348308312.db2.gz MIMQSNGLRSPKPK-SSDOTTSWSA-N 0 0 290.370 0.403 40 0 CCABRN O=S1(=O)CC[C@@H](N(CCO)Cc2ccccc2)C1 ZINC000049854611 348460662 /nfs/dbraw/zinc/46/06/62/348460662.db2.gz AZHUUIMYWREBKB-CYBMUJFWSA-N 0 0 269.366 0.668 40 0 CCABRN CN(C)C(=O)C[C@H](CO)NC(=O)OCc1ccccc1 ZINC000065740525 348726243 /nfs/dbraw/zinc/72/62/43/348726243.db2.gz UMQHVEJVBXAPLK-GFCCVEGCSA-N 0 0 280.324 0.752 40 0 CCABRN Cc1cc(N2CCO[C@H](c3ccc(C(N)=O)cn3)C2)ncn1 ZINC000072388001 348922578 /nfs/dbraw/zinc/92/25/78/348922578.db2.gz MKTNHLHVFFIVGV-ZDUSSCGKSA-N 0 0 299.334 0.857 40 0 CCABRN CON(C)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O ZINC000075249438 349029934 /nfs/dbraw/zinc/02/99/34/349029934.db2.gz LVKFLQJYMCSXNX-QMMMGPOBSA-N 0 0 262.265 0.691 40 0 CCABRN COC(=O)C[C@@H](NC(=O)Nc1ccccc1)C(=O)OC ZINC000255188010 352541829 /nfs/dbraw/zinc/54/18/29/352541829.db2.gz IGTKEQIZHMACEF-SNVBAGLBSA-N 0 0 280.280 0.913 40 0 CCABRN CC(C)(C)OC(=O)N1CCC2(CC(=O)N[C@@H]2CO)CC1 ZINC000091303379 180129675 /nfs/dbraw/zinc/12/96/75/180129675.db2.gz TUBBTHBVNCACNB-SNVBAGLBSA-N 0 0 284.356 0.885 40 0 CCABRN NC(=O)CN1CCO[C@H](COc2ccccc2)C1 ZINC000145979087 350466329 /nfs/dbraw/zinc/46/63/29/350466329.db2.gz UAGHKJWBPAKTOJ-LBPRGKRZSA-N 0 0 250.298 0.252 40 0 CCABRN CCC(=O)NCc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C ZINC000217348726 351947196 /nfs/dbraw/zinc/94/71/96/351947196.db2.gz VQEQLSOBIDWBJP-LLVKDONJSA-N 0 0 299.396 0.886 40 0 CCABRN CCS(=O)(=O)[C@@H]1CC[C@](COC)(C(N)=S)C1 ZINC000217952983 351952247 /nfs/dbraw/zinc/95/22/47/351952247.db2.gz HKGALJUIYLGDQB-SCZZXKLOSA-N 0 0 265.400 0.893 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218012066 351953150 /nfs/dbraw/zinc/95/31/50/351953150.db2.gz FNZBPKREVZGARW-CKYFFXLPSA-N 0 0 269.322 0.227 40 0 CCABRN CCOC[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218017044 351953592 /nfs/dbraw/zinc/95/35/92/351953592.db2.gz XWFDPLGRPJXWEH-AGIUHOORSA-N 0 0 269.366 0.931 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H]1C(N)=S ZINC000218139443 351954874 /nfs/dbraw/zinc/95/48/74/351954874.db2.gz UGJGBLMEADAZDF-GARJFASQSA-N 0 0 299.373 0.828 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](C(N)=S)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218139189 351955201 /nfs/dbraw/zinc/95/52/01/351955201.db2.gz UGJGBLMEADAZDF-AXFHLTTASA-N 0 0 299.373 0.828 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1([NH3+])C(=O)[O-] ZINC000218525112 351959140 /nfs/dbraw/zinc/95/91/40/351959140.db2.gz XJTYOEJIKVMSHZ-KKZNHRDASA-N 0 0 289.740 0.633 40 0 CCABRN CSc1ncc(C[NH2+][C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000218769072 351962349 /nfs/dbraw/zinc/96/23/49/351962349.db2.gz HRJHZOGIXKFYHV-SVRRBLITSA-N 0 0 257.315 0.122 40 0 CCABRN CCCS(=O)(=O)NCCNc1ccc(C)nn1 ZINC000224139588 351997050 /nfs/dbraw/zinc/99/70/50/351997050.db2.gz QILDEUPPTYFRNY-UHFFFAOYSA-N 0 0 258.347 0.526 40 0 CCABRN Nn1c(CN2CCCCC2)nnc1CN1CCCCC1 ZINC000225148647 352000299 /nfs/dbraw/zinc/00/02/99/352000299.db2.gz HUKGLIKMUGCVOS-UHFFFAOYSA-N 0 0 278.404 0.964 40 0 CCABRN Cc1ccnc(NC(=S)NCCN2CCOCC2)n1 ZINC000225175388 352000403 /nfs/dbraw/zinc/00/04/03/352000403.db2.gz ZIPPFLFOKIJMSJ-UHFFFAOYSA-N 0 0 281.385 0.404 40 0 CCABRN CNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(OC)cc1 ZINC000225954336 352018665 /nfs/dbraw/zinc/01/86/65/352018665.db2.gz NCKKVGWIYXKQBV-NSHDSACASA-N 0 0 286.353 0.422 40 0 CCABRN COCC[C@@H]1CN(C(=O)c2ccncn2)Cc2ccnn21 ZINC000247896428 352426748 /nfs/dbraw/zinc/42/67/48/352426748.db2.gz UZGUBOGLUZPZDY-GFCCVEGCSA-N 0 0 287.323 0.907 40 0 CCABRN CO[C@H]1CCOC2(CN(C(=O)c3ccncn3)C2)C1 ZINC000247915759 352427272 /nfs/dbraw/zinc/42/72/72/352427272.db2.gz BHRKSRBWTNXAMG-JTQLQIEISA-N 0 0 263.297 0.497 40 0 CCABRN CN1Cc2ccnn2[C@H](CC(=O)N2CCCCO2)C1 ZINC000248090006 352431300 /nfs/dbraw/zinc/43/13/00/352431300.db2.gz UZHDURKOZFKOPC-GFCCVEGCSA-N 0 0 264.329 0.814 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CN(c3cnccn3)CCO2)n1 ZINC000257254346 352551596 /nfs/dbraw/zinc/55/15/96/352551596.db2.gz KCRMGKRLQURZTE-SNVBAGLBSA-N 0 0 273.296 0.859 40 0 CCABRN CC(=O)N1C[C@@H]2CN(C(=O)C3CC3)CCN2C(C)(C)C1 ZINC000253405553 352532829 /nfs/dbraw/zinc/53/28/29/352532829.db2.gz SPUHNPYCCNYJOW-ZDUSSCGKSA-N 0 0 279.384 0.550 40 0 biogenic,in-vitro CCABRN Nc1nccnc1[C@@H]1CN(c2cnccn2)CCO1 ZINC000257309099 352552779 /nfs/dbraw/zinc/55/27/79/352552779.db2.gz TZNLEFYPHSOKBY-VIFPVBQESA-N 0 0 258.285 0.427 40 0 CCABRN O=C(CCOC1CCOCC1)N1CCOC[C@]12CCOC2 ZINC000328699923 202018244 /nfs/dbraw/zinc/01/82/44/202018244.db2.gz IJSPXKVZOULMPX-OAHLLOKOSA-N 0 0 299.367 0.590 40 0 CCABRN CCNc1cc(C(F)(F)F)nc(N[C@@H](C)CO)n1 ZINC000328978442 202136843 /nfs/dbraw/zinc/13/68/43/202136843.db2.gz FZYAJNDZVSMGPS-LURJTMIESA-N 0 0 264.251 0.564 40 0 CCABRN CCCN1C(=S)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005430830 283315946 /nfs/dbraw/zinc/31/59/46/283315946.db2.gz FGCRZISUIGLHFA-RQJHMYQMSA-N 0 0 251.398 0.896 40 0 CCABRN CCCN1C(=S)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005430845 283315978 /nfs/dbraw/zinc/31/59/78/283315978.db2.gz FGCRZISUIGLHFA-BQBZGAKWSA-N 0 0 251.398 0.896 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)NC2CC2)C1 ZINC000575405466 359043906 /nfs/dbraw/zinc/04/39/06/359043906.db2.gz SRIOIFQMWGQMGN-ICCXJUOJSA-N 0 0 288.351 0.701 40 0 CCABRN Cc1cc(CN2Cc3ncn(C)c3C[C@@H]2CO)n(C)n1 ZINC000585094913 359245538 /nfs/dbraw/zinc/24/55/38/359245538.db2.gz UCSHLMUBZVLZQT-GFCCVEGCSA-N 0 0 275.356 0.381 40 0 CCABRN CN1C[C@H](CO)CC12CN(C(=O)[C@@H]1CCCS1)C2 ZINC000585093769 359246118 /nfs/dbraw/zinc/24/61/18/359246118.db2.gz FAMQIXYKJSGHSV-MNOVXSKESA-N 0 0 270.398 0.407 40 0 CCABRN CNC(=O)C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)C[C@@H]1O ZINC000585278654 359259401 /nfs/dbraw/zinc/25/94/01/359259401.db2.gz PUKMOBOWILBZOB-CABZTGNLSA-N 0 0 298.289 0.534 40 0 CCABRN Cc1noc(C)c1CN1Cc2ncn(C)c2C[C@@H]1CO ZINC000585094879 359246628 /nfs/dbraw/zinc/24/66/28/359246628.db2.gz RUPHDQAPVVZYKG-LLVKDONJSA-N 0 0 276.340 0.944 40 0 CCABRN O=C(C1CC(O)C1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1 ZINC000585109057 359249628 /nfs/dbraw/zinc/24/96/28/359249628.db2.gz QRWNJGRQTLLTIE-YWIABWOTSA-N 0 0 295.379 0.659 40 0 CCABRN CO[C@H]1CCN(C(=O)c2nc3c(o2)CCN(C)C3)C1 ZINC000585112493 359250072 /nfs/dbraw/zinc/25/00/72/359250072.db2.gz QBSYIXXSBFEFJG-VIFPVBQESA-N 0 0 265.313 0.523 40 0 CCABRN Cc1c[nH]c([C@H]2COCCN2C(=O)Cn2cccn2)n1 ZINC000585181450 359254885 /nfs/dbraw/zinc/25/48/85/359254885.db2.gz HFAIGOOOSXBVKZ-LLVKDONJSA-N 0 0 275.312 0.515 40 0 CCABRN CC(=O)N1CCC[C@]1(CO)CC(=O)NCc1cccnc1 ZINC000585280864 359259877 /nfs/dbraw/zinc/25/98/77/359259877.db2.gz QMOFWQHJQVDTRV-OAHLLOKOSA-N 0 0 291.351 0.461 40 0 CCABRN CO[C@]1(CCC(N)=O)CCCN(C(=O)c2cnn(C)c2)C1 ZINC000585275548 359256552 /nfs/dbraw/zinc/25/65/52/359256552.db2.gz GFHQPTAPOPKPGP-AWEZNQCLSA-N 0 0 294.355 0.307 40 0 CCABRN CS(=O)(=O)N1CCC[C@@](O)(COc2ccccc2)C1 ZINC000585274415 359257010 /nfs/dbraw/zinc/25/70/10/359257010.db2.gz KSOXAUCSRBPTON-ZDUSSCGKSA-N 0 0 285.365 0.852 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)c2ncccc2C)[C@@H]1O ZINC000585287377 359260694 /nfs/dbraw/zinc/26/06/94/359260694.db2.gz ZNDHUKYTPXZTSM-WZRBSPASSA-N 0 0 280.324 0.237 40 0 CCABRN O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)cc1F ZINC000585283550 359260727 /nfs/dbraw/zinc/26/07/27/359260727.db2.gz BQSHXXPAAQQZTF-HFKOZYHYSA-N 0 0 287.262 0.063 40 0 CCABRN CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1cccn1C ZINC000585288239 359262129 /nfs/dbraw/zinc/26/21/29/359262129.db2.gz SFVFLSVAEVQPGD-BNOWGMLFSA-N 0 0 296.367 0.246 40 0 CCABRN O=C([O-])[C@@H]1C[NH2+]C[C@H]1NC(=O)OCc1ccccc1 ZINC000199784763 189683842 /nfs/dbraw/zinc/68/38/42/189683842.db2.gz VNCNZXSGXXEPGT-GHMZBOCLSA-N 0 0 264.281 0.585 40 0 CCABRN CS(=O)(=O)N[C@H](CC(N)=O)c1ccc(Cl)cc1 ZINC000225949614 189768082 /nfs/dbraw/zinc/76/80/82/189768082.db2.gz SGUJWZCHLLRPDF-SECBINFHSA-N 0 0 276.745 0.806 40 0 CCABRN CO[C@@H]1COC[C@H]1n1cc(-c2nc(C3(C)CC3)no2)nn1 ZINC000333243009 205148199 /nfs/dbraw/zinc/14/81/99/205148199.db2.gz QLYOSFOYZSTJNE-NXEZZACHSA-N 0 0 291.311 0.966 40 0 CCABRN CS(=O)(=O)N1Cc2ccnn2C[C@@H](COCC2CC2)C1 ZINC000247553246 189941329 /nfs/dbraw/zinc/94/13/29/189941329.db2.gz WNUCTLVGQFCFPO-LBPRGKRZSA-N 0 0 299.396 0.701 40 0 CCABRN O=C(N1CC[C@H](Oc2ccccn2)C1)[C@@]1(O)CCOC1 ZINC000334129946 206037887 /nfs/dbraw/zinc/03/78/87/206037887.db2.gz SRULXPDCHLAWFX-SMDDNHRTSA-N 0 0 278.308 0.213 40 0 CCABRN O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1ccccc1Cl ZINC000257224951 190015502 /nfs/dbraw/zinc/01/55/02/190015502.db2.gz FECBMLOWPLQZQJ-GMTAPVOTSA-N 0 0 255.701 0.954 40 0 CCABRN COc1ccccc1CNC(=O)[C@@H]1CNCCN1C(C)=O ZINC000257225178 190015615 /nfs/dbraw/zinc/01/56/15/190015615.db2.gz FFESNFYQBGWBLE-ZDUSSCGKSA-N 0 0 291.351 0.132 40 0 CCABRN Cc1ncc(CNS(C)(=O)=O)c([C@H]2CCCN2C)n1 ZINC000257229341 190016073 /nfs/dbraw/zinc/01/60/73/190016073.db2.gz FXSVIJXWDBDIGX-LLVKDONJSA-N 0 0 284.385 0.601 40 0 CCABRN CCOCC(=O)N1CCO[C@H](CCc2cc(=O)[nH]cn2)C1 ZINC000257233312 190016794 /nfs/dbraw/zinc/01/67/94/190016794.db2.gz GORQGURXVUPNFY-GFCCVEGCSA-N 0 0 295.339 0.379 40 0 CCABRN Cn1cnc(CN2CC[C@H](O)[C@]3(CCCO3)C2)c1 ZINC000257231997 190016846 /nfs/dbraw/zinc/01/68/46/190016846.db2.gz GIYFJIPQTPAZLH-STQMWFEESA-N 0 0 251.330 0.536 40 0 CCABRN O=c1cc(C[C@H]2COCCN(c3ccncn3)C2)nc[nH]1 ZINC000257218272 190014181 /nfs/dbraw/zinc/01/41/81/190014181.db2.gz DCMAZUNFFLPZRQ-LLVKDONJSA-N 0 0 287.323 0.668 40 0 CCABRN CCn1nc(C(C)C)cc1C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257222282 190014589 /nfs/dbraw/zinc/01/45/89/190014589.db2.gz DSRBDNWXTDXAKY-OASPWFOLSA-N 0 0 281.356 0.640 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)CCCn2cncn2)[C@H]1O ZINC000257226131 190015246 /nfs/dbraw/zinc/01/52/46/190015246.db2.gz FJGIEGRFSTZPLT-NQBHXWOUSA-N 0 0 282.344 0.103 40 0 CCABRN Cc1nccc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1 ZINC000257238203 190017746 /nfs/dbraw/zinc/01/77/46/190017746.db2.gz HJZCZBGCAJHTQN-AWEZNQCLSA-N 0 0 293.367 0.700 40 0 CCABRN Cc1c[nH]c([C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1 ZINC000257248420 190019812 /nfs/dbraw/zinc/01/98/12/190019812.db2.gz JDQPGLVEFFWFNI-JTQLQIEISA-N 0 0 295.368 0.630 40 0 CCABRN NC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cncnc1 ZINC000257249708 190020377 /nfs/dbraw/zinc/02/03/77/190020377.db2.gz JJKSGQUUYDWPRP-AWEZNQCLSA-N 0 0 284.323 0.243 40 0 CCABRN Cc1n[nH]c(C)c1CCC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257270841 190024030 /nfs/dbraw/zinc/02/40/30/190024030.db2.gz MVWHFWGBQYYOIB-YRGRVCCFSA-N 0 0 281.356 0.350 40 0 CCABRN Cn1cnc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)c1 ZINC000257271225 190024177 /nfs/dbraw/zinc/02/41/77/190024177.db2.gz MXJXVOGVKMNNGN-STQMWFEESA-N 0 0 251.330 0.536 40 0 CCABRN O=C(Cn1ccnc1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257255992 190021361 /nfs/dbraw/zinc/02/13/61/190021361.db2.gz KJRMMQFENGQUDR-LLVKDONJSA-N 0 0 261.285 0.206 40 0 CCABRN Cc1cn(C)c([C@H]2CCN(C(=O)CN3CCOCC3)C2)n1 ZINC000257259273 190021679 /nfs/dbraw/zinc/02/16/79/190021679.db2.gz KXPIEWOZVYSIGE-ZDUSSCGKSA-N 0 0 292.383 0.377 40 0 CCABRN Cn1nccc1CN1CCO[C@@H](c2cccc(N)n2)C1 ZINC000257279570 190025311 /nfs/dbraw/zinc/02/53/11/190025311.db2.gz OHGLJLLOKMQOOM-CYBMUJFWSA-N 0 0 273.340 0.971 40 0 CCABRN O=C(c1ccc(F)cc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257294013 190028183 /nfs/dbraw/zinc/02/81/83/190028183.db2.gz QSBOEKRVRYCCKH-ZIAGYGMSSA-N 0 0 294.326 0.343 40 0 CCABRN CC(=O)N1CCN(C)[C@H](C(=O)Nc2ccccc2)C1 ZINC000257300528 190029080 /nfs/dbraw/zinc/02/90/80/190029080.db2.gz RUPQMDUSATXTRW-ZDUSSCGKSA-N 0 0 261.325 0.788 40 0 CCABRN O=C(c1ncccn1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257297498 190029532 /nfs/dbraw/zinc/02/95/32/190029532.db2.gz RHMVXMDZIQNDNO-SNVBAGLBSA-N 0 0 259.269 0.413 40 0 CCABRN Cn1cc(C(=O)N2CCO[C@@H](c3cccc(N)n3)C2)cn1 ZINC000257303181 190030130 /nfs/dbraw/zinc/03/01/30/190030130.db2.gz SGDAAPQLLLLBSJ-GFCCVEGCSA-N 0 0 287.323 0.611 40 0 CCABRN CNC(=O)[C@H]1CN(C(C)=O)CCN1Cc1ccccc1 ZINC000257305188 190031259 /nfs/dbraw/zinc/03/12/59/190031259.db2.gz SOTSKGFDAASGAS-CQSZACIVSA-N 0 0 275.352 0.465 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2nc(C)cc(C)n2)C1 ZINC000257343834 190037477 /nfs/dbraw/zinc/03/74/77/190037477.db2.gz ZUPSVNKOWDYRHI-NSHDSACASA-N 0 0 285.369 0.816 40 0 CCABRN CNC(=O)CN1CCO[C@H](c2cc(N(C)C)cc(C)n2)C1 ZINC000257321312 190033656 /nfs/dbraw/zinc/03/36/56/190033656.db2.gz WBCDREYHUAVANX-AWEZNQCLSA-N 0 0 292.383 0.575 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2cccc(F)c2)CCN1C(C)=O ZINC000257320036 190033785 /nfs/dbraw/zinc/03/37/85/190033785.db2.gz VVBKERVVAWHTHX-AWEZNQCLSA-N 0 0 293.342 0.604 40 0 CCABRN COc1nc(OC)nc(N2CC[C@@H](c3n[nH]cc3C)C2)n1 ZINC000257321404 190033859 /nfs/dbraw/zinc/03/38/59/190033859.db2.gz WBNFPDMLNGWKJS-SECBINFHSA-N 0 0 290.327 0.914 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@](C)(C(N)=O)C2)cn1 ZINC000257331369 190035364 /nfs/dbraw/zinc/03/53/64/190035364.db2.gz XSOOMQOHGVUQDM-LBPRGKRZSA-N 0 0 250.302 0.148 40 0 CCABRN CCN(CC)C(=O)[C@H]1CN(C(C)=O)Cc2cn(C)nc21 ZINC000019701335 284554697 /nfs/dbraw/zinc/55/46/97/284554697.db2.gz VJVNYGCJSAYPNT-LBPRGKRZSA-N 0 0 278.356 0.734 40 0 CCABRN Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000000415227 169634995 /nfs/dbraw/zinc/63/49/95/169634995.db2.gz SWRCCVYGQQJNTO-UHFFFAOYSA-N 0 0 293.308 0.451 40 0 CCABRN O=C([C@H]1C[C@H]2CC[C@@H]1C2)N1CCC2(CC1)NC(=O)NC2=O ZINC000057547582 256863014 /nfs/dbraw/zinc/86/30/14/256863014.db2.gz WIYDNGTUWALDAY-AXFHLTTASA-N 0 0 291.351 0.623 40 0 CCABRN COC(=O)C1=CC[C@H]2C[C@@H](C(=O)OC)N(C(C)=O)[C@H]2O1 ZINC000003846730 388757757 /nfs/dbraw/zinc/75/77/57/388757757.db2.gz RXOAEHJYRWQEFZ-QXEWZRGKSA-N 0 0 283.280 0.200 40 0 CCABRN COC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(C(C)C)C(=O)[C@@H]13)O2 ZINC000000490891 388753388 /nfs/dbraw/zinc/75/33/88/388753388.db2.gz JRWQJZGOGNTXGY-XHSYRHOGSA-N 0 0 251.282 0.350 40 0 CCABRN CCO[C@H]1O[C@H]2[C@@H]3CO[C@@](SC)(O3)O[C@@H]2[C@H]1OC ZINC000004933646 388761058 /nfs/dbraw/zinc/76/10/58/388761058.db2.gz ZSHAELXJHFHWNR-XSOQRLTHSA-N 0 0 278.326 0.551 40 0 CCABRN CC1(C)Cc2[nH]c([C@H]3OC[C@@H](O)[C@H]3O)cc2C(=O)C1 ZINC000005462493 388762215 /nfs/dbraw/zinc/76/22/15/388762215.db2.gz NCTHVEJTPJTEPK-JHJVBQTASA-N 0 0 265.309 0.963 40 0 CCABRN CC1=C2C(=C[C@@](C)(CO)[C@H]2O)[C@H](O)[C@@](C)(O)C12CC2 ZINC000005341484 388762765 /nfs/dbraw/zinc/76/27/65/388762765.db2.gz WDLVHAUYFXIZMX-XDQVBPFNSA-N 0 0 266.337 0.508 40 0 CCABRN CC(C)COC(=O)N1N=N[C@H]2[C@H]3O[C@H](CC3=O)[C@@H]21 ZINC000005715938 388763752 /nfs/dbraw/zinc/76/37/52/388763752.db2.gz FUQLHILUPYDCDM-IMSYWVGJSA-N 0 0 253.258 0.939 40 0 CCABRN CCOCC(=O)N1c2ccccc2C[C@@H]1C(=O)NC ZINC000010255848 388767572 /nfs/dbraw/zinc/76/75/72/388767572.db2.gz DZERSIOKUGUAQO-GFCCVEGCSA-N 0 0 262.309 0.727 40 0 CCABRN CCc1nnc(NC(=O)c2cc[n+]([O-])cc2)s1 ZINC000015963518 388788763 /nfs/dbraw/zinc/78/87/63/388788763.db2.gz RWBSFWZCYUBBNX-UHFFFAOYSA-N 0 0 250.283 0.986 40 0 CCABRN C[C@H](C[C@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O ZINC000035457229 388837569 /nfs/dbraw/zinc/83/75/69/388837569.db2.gz LZRMGGWCVAVBJA-BFVZDQMLSA-N 0 0 295.339 0.226 40 0 biogenic,in-vitro CCABRN NC(=O)[C@H]1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1 ZINC000045954049 388874855 /nfs/dbraw/zinc/87/48/55/388874855.db2.gz XIRBFCHLTYLZRZ-NSHDSACASA-N 0 0 289.335 0.361 40 0 CCABRN CC(C)OCCCn1c(CO)cnc1S(C)(=O)=O ZINC000047219279 388878997 /nfs/dbraw/zinc/87/89/97/388878997.db2.gz KTYFRZBWHKJBAA-UHFFFAOYSA-N 0 0 276.358 0.594 40 0 CCABRN CCN1CCOC(=O)[C@@H]1CC(=O)NCCc1ccccc1 ZINC000054670565 388930606 /nfs/dbraw/zinc/93/06/06/388930606.db2.gz SQDYZRMSUIJYPH-AWEZNQCLSA-N 0 0 290.363 0.983 40 0 CCABRN CN(C)c1c(Br)cncc1S(N)(=O)=O ZINC000072210825 388960902 /nfs/dbraw/zinc/96/09/02/388960902.db2.gz GWFFJHHSHKUOMM-UHFFFAOYSA-N 0 0 280.147 0.558 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2ccncc2)C[C@@H](O)[C@H]1O)c1ccncc1 ZINC000072321617 388961102 /nfs/dbraw/zinc/96/11/02/388961102.db2.gz BNKMOXDMTNPMAY-KBUPBQIOSA-N 0 0 299.330 0.484 40 0 biogenic,in-vitro CCABRN CN(C)C(=O)c1nn(C)c2c1CN(CC1CCOCC1)C2 ZINC000096187538 389048378 /nfs/dbraw/zinc/04/83/78/389048378.db2.gz NNPWTDHLDHRJFP-UHFFFAOYSA-N 0 0 292.383 0.864 40 0 CCABRN Cn1ncc2c1[C@H](COCC1CC1)CN(S(C)(=O)=O)C2 ZINC000096198324 389049890 /nfs/dbraw/zinc/04/98/90/389049890.db2.gz ACWGMJMWJFBQIZ-LBPRGKRZSA-N 0 0 299.396 0.706 40 0 CCABRN O=C(Cc1cccs1)NC[C@@H]1Cn2nncc2CO1 ZINC000096199135 389050173 /nfs/dbraw/zinc/05/01/73/389050173.db2.gz LSERZKDLABBOAU-SNVBAGLBSA-N 0 0 278.337 0.597 40 0 CCABRN CC(=O)N1CCOC[C@@]2(CN(C(=O)CC3CC3)CCO2)C1 ZINC000096229549 389054124 /nfs/dbraw/zinc/05/41/24/389054124.db2.gz HQGPBQIBQFKJNT-HNNXBMFYSA-N 0 0 296.367 0.263 40 0 CCABRN COCC(=O)N1CCOC[C@H]1c1csc(C)n1 ZINC000096218740 389054211 /nfs/dbraw/zinc/05/42/11/389054211.db2.gz IZQBVBKQSOQRFF-JTQLQIEISA-N 0 0 256.327 0.998 40 0 CCABRN O=C(NCc1cccc(F)c1)N1CC[C@H]2NC(=O)C[C@H]21 ZINC000096245715 389055874 /nfs/dbraw/zinc/05/58/74/389055874.db2.gz GKPCBXLQGHEAKF-VXGBXAGGSA-N 0 0 277.299 0.998 40 0 CCABRN CCc1ccc(CN2C[C@H]3OCC(=O)N(C)[C@@H]3C2)o1 ZINC000096246265 389056514 /nfs/dbraw/zinc/05/65/14/389056514.db2.gz HIVASAHXFNWXNC-CHWSQXEVSA-N 0 0 264.325 0.883 40 0 CCABRN CN(C)Cc1nnn2c1CN(C(=O)[C@@H]1CCCO1)CCC2 ZINC000096259479 389058068 /nfs/dbraw/zinc/05/80/68/389058068.db2.gz JGMCIUBGVLJOCD-ZDUSSCGKSA-N 0 0 293.371 0.251 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccccc1F ZINC000096521996 389063939 /nfs/dbraw/zinc/06/39/39/389063939.db2.gz AFIZOCBEPOXARI-QWRGUYRKSA-N 0 0 262.302 0.655 40 0 CCABRN Cc1ccc([C@@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)cc1 ZINC000096531685 389065576 /nfs/dbraw/zinc/06/55/76/389065576.db2.gz JAEMLZDAQXIHNF-OLZOCXBDSA-N 0 0 286.349 0.600 40 0 CCABRN NCc1nc(CC(=O)NCCc2ccccc2)no1 ZINC000095095737 389040987 /nfs/dbraw/zinc/04/09/87/389040987.db2.gz NAGKHVXILZQQIP-UHFFFAOYSA-N 0 0 260.297 0.430 40 0 CCABRN COC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)C1CC1)C2 ZINC000096056781 389044742 /nfs/dbraw/zinc/04/47/42/389044742.db2.gz RRPPOADNEPXQIV-STQMWFEESA-N 0 0 289.397 0.996 40 0 CCABRN CN(C)C(=O)N1CC[C@]2(CCN(c3cnn(C)c3)C2=O)C1 ZINC000096159590 389045888 /nfs/dbraw/zinc/04/58/88/389045888.db2.gz AVAFQQUVUAUQED-AWEZNQCLSA-N 0 0 291.355 0.531 40 0 CCABRN COC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000107711257 389096894 /nfs/dbraw/zinc/09/68/94/389096894.db2.gz SZZNMEFQXXLDHG-RYUDHWBXSA-N 0 0 292.401 0.310 40 0 CCABRN CC1(C)NC(=O)N(Cc2noc(-c3cnccn3)n2)C1=O ZINC000329681308 389186962 /nfs/dbraw/zinc/18/69/62/389186962.db2.gz WVOQXGLUQWXMHZ-UHFFFAOYSA-N 0 0 288.267 0.561 40 0 CCABRN COC[C@]1(N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O ZINC000242728110 389202746 /nfs/dbraw/zinc/20/27/46/389202746.db2.gz YTMYGLACTHTXAC-XQQFMLRXSA-N 0 0 269.366 0.849 40 0 CCABRN CC(=O)N1CCN[C@H](C(=O)NC2CCCCC2)C1 ZINC000257322605 389269268 /nfs/dbraw/zinc/26/92/68/389269268.db2.gz WGQWOCMIHXEKAY-LBPRGKRZSA-N 0 0 253.346 0.256 40 0 CCABRN CNc1cc(C)nc([C@@H]2COCCN2C(=O)COC)n1 ZINC000257258440 389269336 /nfs/dbraw/zinc/26/93/36/389269336.db2.gz KTWFEJUVQHMMSF-JTQLQIEISA-N 0 0 280.328 0.373 40 0 CCABRN CNc1cc(C)nc([C@@H]2COCCN2C(=O)CCOC)n1 ZINC000257225601 389269468 /nfs/dbraw/zinc/26/94/68/389269468.db2.gz FGYOPBPHHYQLHB-NSHDSACASA-N 0 0 294.355 0.763 40 0 CCABRN CN(C)C(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1C ZINC000257300521 389269860 /nfs/dbraw/zinc/26/98/60/389269860.db2.gz RUPCWOYCARZUCI-ZDUSSCGKSA-N 0 0 293.342 0.670 40 0 CCABRN CCn1cc(S(N)(=O)=O)c(Br)n1 ZINC000408715588 389375681 /nfs/dbraw/zinc/37/56/81/389375681.db2.gz BXLBRFMEEYCBGQ-UHFFFAOYSA-N 0 0 254.109 0.313 40 0 CCABRN CN1CCN(C(=O)c2nc(-c3ccccc3)n[nH]2)CC1=O ZINC000644149381 390148390 /nfs/dbraw/zinc/14/83/90/390148390.db2.gz IGCNKMPGPDJWOW-UHFFFAOYSA-N 0 0 285.307 0.386 40 0 CCABRN CN1C[C@H]2NS(=O)(=O)c3ccccc3O[C@H]2C1 ZINC000514290203 390466486 /nfs/dbraw/zinc/46/64/86/390466486.db2.gz VMCKDJFZCQFCRI-SCZZXKLOSA-N 0 0 254.311 0.040 40 0 biogenic,in-vitro CCABRN Cc1nc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)sc1C ZINC000575421122 390839368 /nfs/dbraw/zinc/83/93/68/390839368.db2.gz IFBDJVXPRTYPGR-JGVFFNPUSA-N 0 0 287.366 0.455 40 0 CCABRN C[C@]1(N(CCO)C(=O)c2ccccc2)CCS(=O)(=O)C1 ZINC000217343356 130759825 /nfs/dbraw/zinc/75/98/25/130759825.db2.gz YKJBUAWZAGFXHA-AWEZNQCLSA-N 0 0 297.376 0.698 40 0 CCABRN O=CN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000217394115 130760162 /nfs/dbraw/zinc/76/01/62/130760162.db2.gz GXTNFJJZTFJYCX-GFCCVEGCSA-N 0 0 253.323 0.832 40 0 CCABRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218368400 130768304 /nfs/dbraw/zinc/76/83/04/130768304.db2.gz USRFBBREVMITDA-CHWSQXEVSA-N 0 0 284.377 0.730 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(CO)CO ZINC000218397917 130768797 /nfs/dbraw/zinc/76/87/97/130768797.db2.gz IXDBZKXKJCINBU-MNOVXSKESA-N 0 0 274.313 0.307 40 0 CCABRN CC[NH+]1CCN(c2ncc(C(=O)[O-])c(C)n2)CC1 ZINC000011729832 134677863 /nfs/dbraw/zinc/67/78/63/134677863.db2.gz JNBHQHOWCGUKAX-UHFFFAOYSA-N 0 0 250.302 0.625 40 0 CCABRN Cc1c[nH]nc1[C@@]1(C)CN(S(C)(=O)=O)CCO1 ZINC000205672829 397431216 /nfs/dbraw/zinc/43/12/16/397431216.db2.gz UYSBZNKAKAGRLD-SNVBAGLBSA-N 0 0 259.331 0.225 40 0 CCABRN Cc1ccc(N2CCC3(CC2)CNC(=O)CO3)nn1 ZINC000096070199 292129305 /nfs/dbraw/zinc/12/93/05/292129305.db2.gz MCZQKNIPKWYXPZ-UHFFFAOYSA-N 0 0 262.313 0.270 40 0 CCABRN CCOC(=O)[C@]1(N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218248099 285958672 /nfs/dbraw/zinc/95/86/72/285958672.db2.gz UBFDHNFSAITZBH-DYEKYZERSA-N 0 0 297.376 0.766 40 0 CCABRN [O-][n+]1onc2c1CC[C@@H]1N(O)[C@H]3CCCC[C@@H]3[C@@]21O ZINC000102666433 296597834 /nfs/dbraw/zinc/59/78/34/296597834.db2.gz UCVCSJWSCKNRFP-ZQCZZBHPSA-N 0 0 267.285 0.074 40 0 CCABRN CCn1ccc(CNS(=O)(=O)c2cnn(CC)c2C)n1 ZINC000002803737 169832718 /nfs/dbraw/zinc/83/27/18/169832718.db2.gz FJEKCKYFUOWXNG-UHFFFAOYSA-N 0 0 297.384 0.906 40 0 CCABRN CS(=O)(=O)N1CCC(NC(=O)Cc2ccccc2)CC1 ZINC000004373165 169962824 /nfs/dbraw/zinc/96/28/24/169962824.db2.gz VWPJTBVWLOXLDV-UHFFFAOYSA-N 0 0 296.392 0.769 40 0 CCABRN COCCC(=O)OCCCCOC(=O)CCOC ZINC000004721074 170004910 /nfs/dbraw/zinc/00/49/10/170004910.db2.gz ABTZJFNWQYQKQH-UHFFFAOYSA-N 0 0 262.302 0.926 40 0 CCABRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)C[C@@H]1OC(C)=O ZINC000004984256 170048787 /nfs/dbraw/zinc/04/87/87/170048787.db2.gz QAGMBTAACMQRSS-GARJFASQSA-N 0 0 260.242 0.159 40 0 CCABRN C[C@@]12C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)[C@H]1[C@H]1CC[C@@H]2C1 ZINC000005368429 170090121 /nfs/dbraw/zinc/09/01/21/170090121.db2.gz IMQHUQOKEOPGQU-ZSOOWJGWSA-N 0 0 290.319 0.213 40 0 CCABRN COc1ccc(CNC(=O)C(=O)N2CCCC2)cc1 ZINC000005513728 170106829 /nfs/dbraw/zinc/10/68/29/170106829.db2.gz YQDAQTFRKJDWAW-UHFFFAOYSA-N 0 0 262.309 0.934 40 0 CCABRN C[C@@H]1CC(=O)N=C(S[C@@H]2CCS(=O)(=O)C2)N1 ZINC000005515769 170107160 /nfs/dbraw/zinc/10/71/60/170107160.db2.gz CHMSYQJCTTXLJQ-RNFRBKRXSA-N 0 0 262.356 0.171 40 0 CCABRN CNC(=O)[C@@H]1CCC(=O)N1CN(C(C)=O)c1ccccc1 ZINC000005602025 170118686 /nfs/dbraw/zinc/11/86/86/170118686.db2.gz FHXMPJHPBMAALP-ZDUSSCGKSA-N 0 0 289.335 0.734 40 0 CCABRN CC1=N[C@@H](C(=O)NCC(N)=O)Cc2c3ccccc3[nH]c21 ZINC000005757847 170137546 /nfs/dbraw/zinc/13/75/46/170137546.db2.gz QDIABRQRKUURDE-GFCCVEGCSA-N 0 0 284.319 0.503 40 0 CCABRN CCOC(=O)[C@@H](CO)NC(=O)c1cnc2ccccc2c1 ZINC000005830792 170144906 /nfs/dbraw/zinc/14/49/06/170144906.db2.gz ATKWVTJZXZPDIV-CYBMUJFWSA-N 0 0 288.303 0.889 40 0 CCABRN CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000007308571 170277221 /nfs/dbraw/zinc/27/72/21/170277221.db2.gz YYXLVWKAHWXWTR-UHFFFAOYSA-N 0 0 274.367 0.601 40 0 CCABRN O=C1OCC/C1=C/OCCO/C=C1/CCOC1=O ZINC000017019769 170721204 /nfs/dbraw/zinc/72/12/04/170721204.db2.gz MQTARBWFTKBVBP-XOHWUJONSA-N 0 0 254.238 0.681 40 0 CCABRN Cc1cc(NC(=O)Cn2ncc3cccn3c2=O)no1 ZINC000019119530 170753348 /nfs/dbraw/zinc/75/33/48/170753348.db2.gz VMQWRKAPGKEBQO-UHFFFAOYSA-N 0 0 273.252 0.431 40 0 CCABRN O=C(c1cnccn1)N1CCN(c2nccs2)CC1 ZINC000022320705 171384602 /nfs/dbraw/zinc/38/46/02/171384602.db2.gz KROMGXMUJUNABY-UHFFFAOYSA-N 0 0 275.337 0.896 40 0 CCABRN COc1ccc(-c2nnc(SC)n(N)c2=O)cc1 ZINC000027028511 171506189 /nfs/dbraw/zinc/50/61/89/171506189.db2.gz LGQMGDKTVZISDW-UHFFFAOYSA-N 0 0 264.310 0.750 40 0 CCABRN CCCCNC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000044817913 175258683 /nfs/dbraw/zinc/25/86/83/175258683.db2.gz QGQGFKNCXFBHBG-NIFPGPBJSA-N 0 0 276.336 0.710 40 0 CCABRN CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)O1 ZINC000059091544 175630809 /nfs/dbraw/zinc/63/08/09/175630809.db2.gz MJDHNUNTWAOQPO-HBNTYKKESA-N 0 0 260.242 0.159 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2cccnc2)C[C@@H](O)[C@H]1O)c1cccnc1 ZINC000072321589 176368945 /nfs/dbraw/zinc/36/89/45/176368945.db2.gz NZURLNABUSUPOU-KBUPBQIOSA-N 0 0 299.330 0.484 40 0 biogenic,in-vitro CCABRN CCOC(=O)Cn1cc(I)c(N)n1 ZINC000072339488 176371370 /nfs/dbraw/zinc/37/13/70/176371370.db2.gz XBKKXVPTKNJGDV-UHFFFAOYSA-N 0 0 295.080 0.633 40 0 CCABRN Cc1nccnc1C1CCN(S(C)(=O)=O)CC1 ZINC000072348491 176373467 /nfs/dbraw/zinc/37/34/67/176373467.db2.gz XJLAZMNGTYNRKW-UHFFFAOYSA-N 0 0 255.343 0.924 40 0 CCABRN COc1ccc(CN2CCN(C(C)=O)[C@@H](C(N)=O)C2)cc1 ZINC000072350938 176373905 /nfs/dbraw/zinc/37/39/05/176373905.db2.gz QACIGOJNTSVDMT-CQSZACIVSA-N 0 0 291.351 0.213 40 0 CCABRN Cc1cc(=O)[nH]c([C@@H]2CCCN(C(=O)c3cnccn3)C2)n1 ZINC000072363968 176378998 /nfs/dbraw/zinc/37/89/98/176378998.db2.gz ONZPMPMXQJZQTB-LLVKDONJSA-N 0 0 299.334 0.888 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2cnccn2)C1 ZINC000072364571 176379514 /nfs/dbraw/zinc/37/95/14/176379514.db2.gz WTFVVCLIOACDQW-JTQLQIEISA-N 0 0 293.352 0.768 40 0 CCABRN CNC(=O)c1cccc([C@@H]2CN(CCO)CCN2C)c1 ZINC000072366578 176381856 /nfs/dbraw/zinc/38/18/56/176381856.db2.gz YNDKVUGIOYUMRF-AWEZNQCLSA-N 0 0 277.368 0.327 40 0 CCABRN COc1cccc(CC(=O)N2CCO[C@](C)(C(N)=O)C2)c1 ZINC000072379545 176386757 /nfs/dbraw/zinc/38/67/57/176386757.db2.gz WUDHTQQMMCZWQA-HNNXBMFYSA-N 0 0 292.335 0.341 40 0 CCABRN Cc1cnc(C[C@@H]2COCCN(S(C)(=O)=O)C2)cn1 ZINC000072381015 176387402 /nfs/dbraw/zinc/38/74/02/176387402.db2.gz URKYFCHGVAHPMU-NSHDSACASA-N 0 0 285.369 0.236 40 0 CCABRN COCCn1cnnc1[C@@H]1CCCN(C(C)=O)C1 ZINC000072382237 176388159 /nfs/dbraw/zinc/38/81/59/176388159.db2.gz AEAMARPEUYDKGI-LLVKDONJSA-N 0 0 252.318 0.650 40 0 CCABRN Cc1ccc([C@H]2CN(CC(=O)N(C)C)CCO2)nc1 ZINC000072385391 176389950 /nfs/dbraw/zinc/38/99/50/176389950.db2.gz FYVNSHAKPYGMTD-CYBMUJFWSA-N 0 0 263.341 0.852 40 0 CCABRN CNc1cc([C@H]2CN(CC(=O)N(C)C)CCO2)nc(C)n1 ZINC000072387742 176393484 /nfs/dbraw/zinc/39/34/84/176393484.db2.gz BTFNIUWCKSQKBD-GFCCVEGCSA-N 0 0 293.371 0.288 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@H]2c2n[nH]cc2C(N)=O)cn1 ZINC000072388644 176393547 /nfs/dbraw/zinc/39/35/47/176393547.db2.gz XDFIUIHZRSJFQU-JTQLQIEISA-N 0 0 288.311 0.219 40 0 CCABRN CCCn1c(N2C(=O)c3ccccc3C2=O)cc(=O)[nH]c1=O ZINC000043722144 276058298 /nfs/dbraw/zinc/05/82/98/276058298.db2.gz QVWAYFXXKLWBHB-UHFFFAOYSA-N 0 0 299.286 0.747 40 0 CCABRN CN1C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1=O ZINC000001576466 277019302 /nfs/dbraw/zinc/01/93/02/277019302.db2.gz WJVJWKWNMFUIGX-PWSUYJOCSA-N 0 0 286.287 0.177 40 0 CCABRN COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000245229601 277146420 /nfs/dbraw/zinc/14/64/20/277146420.db2.gz BQULDHJKWBKOJR-LFNDISMMSA-N 0 0 292.291 0.087 40 0 CCABRN COC[C@@H]1CN(C(=O)c2ccccn2)Cc2nnn(C)c21 ZINC000096060633 277579368 /nfs/dbraw/zinc/57/93/68/277579368.db2.gz KHICRTLAQLJZCF-JTQLQIEISA-N 0 0 287.323 0.596 40 0 CCABRN CC(=O)N1CCCC[C@@H]1c1ccnc2c(C(N)=O)cnn21 ZINC000257245127 277993637 /nfs/dbraw/zinc/99/36/37/277993637.db2.gz IODYSWFRWFMXDG-LLVKDONJSA-N 0 0 287.323 0.902 40 0 CCABRN CC(C)C1(C(C)C)S(=O)(=O)CCS1(=O)=O ZINC000001702999 278697283 /nfs/dbraw/zinc/69/72/83/278697283.db2.gz KDCYFJTZUUKEBJ-UHFFFAOYSA-N 0 0 254.373 0.838 40 0 CCABRN C[C@@H]1CN2C(=O)[C@@]1(c1ccccc1)C(=O)NC2=S ZINC000006437916 278819761 /nfs/dbraw/zinc/81/97/61/278819761.db2.gz ACMNNIWXLNGAFV-OQPBUACISA-N 0 0 260.318 0.817 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)C1(CO)CO ZINC000218351234 280029057 /nfs/dbraw/zinc/02/90/57/280029057.db2.gz UOYVWLHGHNNNTM-QWHCGFSZSA-N 0 0 284.377 0.867 40 0 CCABRN O=S1(=O)N=C(Cl)Nc2ccc(-n3cncn3)cc21 ZINC000095096736 280352004 /nfs/dbraw/zinc/35/20/04/280352004.db2.gz CFNRFQZDZLZTDL-UHFFFAOYSA-N 0 0 283.700 0.976 40 0 CCABRN C[C@@]1(CO)[NH2+][C@H](C(=O)[O-])C[C@H]2c3ccccc3N[C@H]21 ZINC000003847513 289177681 /nfs/dbraw/zinc/17/76/81/289177681.db2.gz VFBFHQPANIJOSR-ZKCLLBTKSA-N 0 0 262.309 0.762 40 0 CCABRN CN1C(=O)N(C)[C@@H](O)[C@@](Cl)(Br)C1=O ZINC000001642629 289843137 /nfs/dbraw/zinc/84/31/37/289843137.db2.gz KQQVKJJBCQARKS-DZSWIPIPSA-N 0 0 271.498 0.159 40 0 CCABRN CN1CCO[C@H]2CCN(C(=O)C3CCOCC3)C[C@@H]21 ZINC000108528049 290111439 /nfs/dbraw/zinc/11/14/39/290111439.db2.gz BAZSDWAQCJMSPV-STQMWFEESA-N 0 0 268.357 0.345 40 0 CCABRN N[C@@H]1NC(=O)c2nc(-c3ccc(Cl)cc3)cnc2N1 ZINC000014982034 295343654 /nfs/dbraw/zinc/34/36/54/295343654.db2.gz VWXZQERYUWUOJS-CABZTGNLSA-N 0 0 275.699 0.353 40 0 CCABRN O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1O ZINC000217415621 304682901 /nfs/dbraw/zinc/68/29/01/304682901.db2.gz NUVUTJQEYSAZIO-APPZFPTMSA-N 0 0 268.294 0.087 40 0 CCABRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000217992016 301699441 /nfs/dbraw/zinc/69/94/41/301699441.db2.gz MENMMGLXEVONCU-KOLCDFICSA-N 0 0 255.295 0.323 40 0 CCABRN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2c1ccccc1O ZINC000217415281 304796720 /nfs/dbraw/zinc/79/67/20/304796720.db2.gz GVLKYQXLIOABSH-APPZFPTMSA-N 0 0 284.362 0.252 40 0 CCABRN CCOC(=O)[C@@H]1CN(CCc2ccccc2)C(=O)C(=O)N1 ZINC000225794164 333182580 /nfs/dbraw/zinc/18/25/80/333182580.db2.gz DONQGBFFXGPURK-LBPRGKRZSA-N 0 0 290.319 0.119 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)CC[C@H](O)CS1 ZINC000225800008 333182601 /nfs/dbraw/zinc/18/26/01/333182601.db2.gz NTPKKUXBLVXXDL-QMMMGPOBSA-N 0 0 262.327 0.739 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2ccccc2C)C(=O)C(=O)N1 ZINC000225794326 333182607 /nfs/dbraw/zinc/18/26/07/333182607.db2.gz GLIBLYMDLXYBQT-JTQLQIEISA-N 0 0 276.292 0.390 40 0 CCABRN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CO)CO)cc1 ZINC000218368469 536194955 /nfs/dbraw/zinc/19/49/55/536194955.db2.gz USRFBBREVMITDA-QWHCGFSZSA-N 0 0 284.377 0.730 40 0 CCABRN CCCn1ncc(N)c1C(=O)NC[C@H]1CCCO1 ZINC000685936253 567103237 /nfs/dbraw/zinc/10/32/37/567103237.db2.gz MURFMEQWWHTHFM-SECBINFHSA-N 0 0 252.318 0.784 40 0 CCABRN CCC(=O)N([C@@H](CC)CO)[C@H]1CCS(=O)(=O)C1 ZINC000217345550 567167901 /nfs/dbraw/zinc/16/79/01/567167901.db2.gz FPVYJVRFKOXQPI-UWVGGRQHSA-N 0 0 263.359 0.183 40 0 CCABRN COC(=O)[C@@H]1C=C[C@@H](CNC(=O)OC(C)(C)C)[NH2+]C1 ZINC000169795006 616277898 /nfs/dbraw/zinc/27/78/98/616277898.db2.gz JLPAQVOQUNYSHG-ZJUUUORDSA-N 0 0 270.329 0.828 40 0 CCABRN COCCCNC(=O)C(=O)NC1CCC(C)CC1 ZINC000408708383 230407956 /nfs/dbraw/zinc/40/79/56/230407956.db2.gz YSFQGZKLQDJDLO-UHFFFAOYSA-N 0 0 256.346 0.834 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccnnc2)[C@@H]2CCCO[C@@H]21 ZINC000096040924 185069288 /nfs/dbraw/zinc/06/92/88/185069288.db2.gz LVZNXKOLDFXTOM-WOPDTQHZSA-N 0 0 263.297 0.495 40 0 CCABRN CN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]2O1 ZINC000096040975 185069453 /nfs/dbraw/zinc/06/94/53/185069453.db2.gz KWWUYYFMHKAVSZ-IHRRRGAJSA-N 0 0 292.383 0.488 40 0 CCABRN Cn1cccc1C(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096053567 185073786 /nfs/dbraw/zinc/07/37/86/185073786.db2.gz QEKHZQABQVIAEN-OLZOCXBDSA-N 0 0 287.363 0.966 40 0 CCABRN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc[nH]1 ZINC000096064675 185083724 /nfs/dbraw/zinc/08/37/24/185083724.db2.gz PDOWXINCINBGLF-CHWSQXEVSA-N 0 0 291.351 0.867 40 0 CCABRN Cn1cccc1CN1CC2(C1)CCN(S(C)(=O)=O)C2 ZINC000096070865 185086446 /nfs/dbraw/zinc/08/64/46/185086446.db2.gz SUAYZZZQNCHJSM-UHFFFAOYSA-N 0 0 283.397 0.492 40 0 CCABRN CS(=O)(=O)N1CCC[C@@]2(C[C@H](n3cnnc3)CO2)C1 ZINC000096073849 185087857 /nfs/dbraw/zinc/08/78/57/185087857.db2.gz SNWPKEJDJGYXBE-WDEREUQCSA-N 0 0 286.357 0.034 40 0 CCABRN Cn1nc(CN2CCCCC2)c2c1CN(CCO)C2 ZINC000096084556 185092580 /nfs/dbraw/zinc/09/25/80/185092580.db2.gz HOSMTKPEBSEMNO-UHFFFAOYSA-N 0 0 264.373 0.714 40 0 CCABRN O=C(c1ccsc1)N1C[C@@H]2CCN(CCO)C(=O)[C@H]2C1 ZINC000096081984 185092665 /nfs/dbraw/zinc/09/26/65/185092665.db2.gz XOLMZNWFQQCAKZ-JQWIXIFHSA-N 0 0 294.376 0.661 40 0 CCABRN O=C(C1CCC1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1 ZINC000096087789 185093391 /nfs/dbraw/zinc/09/33/91/185093391.db2.gz WCZXHMWLGGGTET-GHMZBOCLSA-N 0 0 272.370 0.327 40 0 CCABRN Cn1cc2c(n1)[C@H](CNC(=O)N1CCCC1)OCC2 ZINC000096092549 185095046 /nfs/dbraw/zinc/09/50/46/185095046.db2.gz WFYZETMWVZYKNM-NSHDSACASA-N 0 0 264.329 0.839 40 0 CCABRN COC(=O)[C@@H]1C[C@@H](O)C(=O)N1C(=O)OC(C)(C)C ZINC000100137660 349655899 /nfs/dbraw/zinc/65/58/99/349655899.db2.gz MTLIHXONXHCHHY-NKWVEPMBSA-N 0 0 259.258 0.056 40 0 CCABRN CSCC(=O)N1CCC2(CCCNC2=O)CC1 ZINC000108532590 349748528 /nfs/dbraw/zinc/74/85/28/349748528.db2.gz GYMKUXOEWKZQGH-UHFFFAOYSA-N 0 0 256.371 0.868 40 0 CCABRN CNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1 ZINC000000804841 136392760 /nfs/dbraw/zinc/39/27/60/136392760.db2.gz WACXSUAFLBNRGA-UHFFFAOYSA-N 0 0 299.356 0.015 40 0 CCABRN CC(=O)Nc1nnc([C@@H](O)[C@H](O)c2ccc(N)cc2)s1 ZINC000085399079 179051158 /nfs/dbraw/zinc/05/11/58/179051158.db2.gz FIXNXBLTNZDBDY-ZJUUUORDSA-N 0 0 294.336 0.846 40 0 CCABRN Cc1cc(C)nc(SCC(=O)c2c(N)no[n+]2[O-])n1 ZINC000000051143 347937385 /nfs/dbraw/zinc/93/73/85/347937385.db2.gz FVTXSEDRIATZOL-UHFFFAOYSA-N 0 0 281.297 0.272 40 0 CCABRN Cc1cc(=O)n(C)c(=O)n1CC(=O)N1CCCCCC1 ZINC000000116654 347939278 /nfs/dbraw/zinc/93/92/78/347939278.db2.gz SXHKSGXBIZPRTA-UHFFFAOYSA-N 0 0 279.340 0.258 40 0 CCABRN Cn1ncc(Br)c1C(=O)N1CCOCC1 ZINC000000994459 347952006 /nfs/dbraw/zinc/95/20/06/347952006.db2.gz UHESVYQVHXIISM-UHFFFAOYSA-N 0 0 274.118 0.655 40 0 CCABRN COC(=O)CCC(=O)NCC(=O)OCc1ccccc1 ZINC000001727798 347961543 /nfs/dbraw/zinc/96/15/43/347961543.db2.gz XOYKSYAIBBLVJI-UHFFFAOYSA-N 0 0 279.292 0.799 40 0 CCABRN COC(=O)/C=C/C(=O)N[C@H](O)C(Cl)(Cl)Cl ZINC000001733708 347961837 /nfs/dbraw/zinc/96/18/37/347961837.db2.gz DPHHDAOPRCIKPL-YRFDSLTASA-N 0 0 276.503 0.520 40 0 CCABRN CCOC(=O)[C@@H]1CC1(C(=O)OCC)C(=O)OCC ZINC000002028352 347964640 /nfs/dbraw/zinc/96/46/40/347964640.db2.gz ZQGANJPKLOBZQD-QMMMGPOBSA-N 0 0 258.270 0.682 40 0 CCABRN Cn1nccc1C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000002762767 347971479 /nfs/dbraw/zinc/97/14/79/347971479.db2.gz IJWCGCSWEMWOHJ-UHFFFAOYSA-N 0 0 288.307 0.611 40 0 CCABRN COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O ZINC000003010430 347975651 /nfs/dbraw/zinc/97/56/51/347975651.db2.gz VKFDJBFIVUKVCL-GXFFZTMASA-N 0 0 292.335 0.412 40 0 CCABRN CC[C@@H](Sc1nnc2[nH]c(=O)cc(C)n21)C(=O)OC ZINC000004249987 347990831 /nfs/dbraw/zinc/99/08/31/347990831.db2.gz WOKLEERAZUNCMS-SSDOTTSWSA-N 0 0 282.325 0.770 40 0 CCABRN COCCNC(=O)Cn1nnc(-c2ccccc2)n1 ZINC000004213639 347991501 /nfs/dbraw/zinc/99/15/01/347991501.db2.gz GGTRWVYCVVFAFH-UHFFFAOYSA-N 0 0 261.285 0.103 40 0 CCABRN CC(=O)c1ccc(N[C@H]2C[C@H](O)[C@H](O)CO2)cc1 ZINC000004478337 347995666 /nfs/dbraw/zinc/99/56/66/347995666.db2.gz SQBWBPBOWMPMLI-YNEHKIRRSA-N 0 0 251.282 0.769 40 0 CCABRN CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000004539689 347997022 /nfs/dbraw/zinc/99/70/22/347997022.db2.gz NPNBRDAWKZSZPO-LALMQGGXSA-N 0 0 287.312 0.129 40 0 CCABRN CCOC(=O)c1[nH]c(=O)[nH]c1CNCc1ccco1 ZINC000005473548 348001074 /nfs/dbraw/zinc/00/10/74/348001074.db2.gz GJWSYTUYCYMHHA-UHFFFAOYSA-N 0 0 265.269 0.763 40 0 CCABRN CCCC(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000019501091 348063955 /nfs/dbraw/zinc/06/39/55/348063955.db2.gz HPTAMMBMTKCEST-JTQLQIEISA-N 0 0 278.356 0.952 40 0 CCABRN CC1(CNC(=O)[C@]2(C)CC(=O)N3C=CC=CC3=N2)COC1 ZINC000019656178 348066515 /nfs/dbraw/zinc/06/65/15/348066515.db2.gz FJEJWBREPHRIJV-HNNXBMFYSA-N 0 0 289.335 0.612 40 0 CCABRN Cc1nc(C)c(C(=O)N2CC[C@H](C(=O)N(C)C)C2)o1 ZINC000019748096 348069006 /nfs/dbraw/zinc/06/90/06/348069006.db2.gz YKESJPVJEOUWOD-JTQLQIEISA-N 0 0 265.313 0.842 40 0 CCABRN CNC(=O)[C@]1(C)CN(Cc2cccnc2NC)CCO1 ZINC000019746899 348069344 /nfs/dbraw/zinc/06/93/44/348069344.db2.gz LKDVGNSXTCKHFW-AWEZNQCLSA-N 0 0 278.356 0.460 40 0 CCABRN CNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O ZINC000019946193 348074735 /nfs/dbraw/zinc/07/47/35/348074735.db2.gz NPQZBPMZHXSIIC-UHFFFAOYSA-N 0 0 256.327 0.507 40 0 CCABRN O=C(NCc1ccco1)[C@H]1CC(=O)Nc2ncnn21 ZINC000016990098 348051753 /nfs/dbraw/zinc/05/17/53/348051753.db2.gz ZAHGNPHQROSPHL-MRVPVSSYSA-N 0 0 261.241 0.071 40 0 CCABRN C[C@@H]1CN1C(=O)OCCOCCOC(=O)N1C[C@@H]1C ZINC000017315455 348053420 /nfs/dbraw/zinc/05/34/20/348053420.db2.gz SPMJQNSNCJNFFL-XYAOECAESA-N 0 0 272.301 0.684 40 0 CCABRN O=C1CCCc2nc(N3CCN(CCO)CC3)ncc21 ZINC000021123163 348078715 /nfs/dbraw/zinc/07/87/15/348078715.db2.gz BLZIXICZEWQAOS-UHFFFAOYSA-N 0 0 276.340 0.110 40 0 CCABRN Cc1nccn1CCNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000019288184 348058959 /nfs/dbraw/zinc/05/89/59/348058959.db2.gz BTGYJRBQWISWBL-UHFFFAOYSA-N 0 0 297.322 0.802 40 0 CCABRN CNC(=O)c1ccc(N2C(=O)c3cnncc3C2=O)cc1 ZINC000033941709 348148304 /nfs/dbraw/zinc/14/83/04/348148304.db2.gz ZJVGYZDNAMXYBU-UHFFFAOYSA-N 0 0 282.259 0.637 40 0 CCABRN Nc1nc2c(ccn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(Cl)n1 ZINC000034206538 348148808 /nfs/dbraw/zinc/14/88/08/348148808.db2.gz BZICGWWJWKJNCN-XLPZGREQSA-N 0 0 284.703 0.308 40 0 CCABRN Cc1ccc(F)cc1NC(=O)C(=O)NCCCO ZINC000042646099 348288208 /nfs/dbraw/zinc/28/82/08/348288208.db2.gz CXRJZFKLIIIDDT-UHFFFAOYSA-N 0 0 254.261 0.571 40 0 CCABRN O=S1(=O)CC[C@H](N(CCO)Cc2ccccc2)C1 ZINC000049854613 348460190 /nfs/dbraw/zinc/46/01/90/348460190.db2.gz AZHUUIMYWREBKB-ZDUSSCGKSA-N 0 0 269.366 0.668 40 0 CCABRN CN(C)CC[NH2+]Cc1ccccc1OCC(=O)[O-] ZINC000062718514 348669155 /nfs/dbraw/zinc/66/91/55/348669155.db2.gz RMWBOBDEFJVXLW-UHFFFAOYSA-N 0 0 252.314 0.801 40 0 CCABRN Nc1cnn(Cc2cc(C(=O)NCc3cccnc3)no2)c1 ZINC000066088363 348733034 /nfs/dbraw/zinc/73/30/34/348733034.db2.gz WUWBIAIABITAMT-UHFFFAOYSA-N 0 0 298.306 0.827 40 0 CCABRN Cc1ccc(CN(CCO)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000072970832 348939289 /nfs/dbraw/zinc/93/92/89/348939289.db2.gz RQHSNETUBVBQSS-CQSZACIVSA-N 0 0 283.393 0.976 40 0 CCABRN COC(=O)C1=C(C(=O)OC)NC2=C(C=N1)CCC2 ZINC000104268682 185949481 /nfs/dbraw/zinc/94/94/81/185949481.db2.gz MEBNTNJRSCNNHD-UHFFFAOYSA-N 0 0 250.254 0.656 40 0 CCABRN Cc1nn(C)c2c1C(c1ccccc1F)=N[C@@H](O)C(=O)N2 ZINC000077286731 349105610 /nfs/dbraw/zinc/10/56/10/349105610.db2.gz QLWKALCTVFAIMR-ZDUSSCGKSA-N 0 0 288.282 0.976 40 0 in-vitro CCABRN NC(=O)c1cc(Cc2ccc(O)c(C(N)=O)c2)ccc1O ZINC000255190619 352541774 /nfs/dbraw/zinc/54/17/74/352541774.db2.gz YJBLMFDCNHHDMZ-UHFFFAOYSA-N 0 0 286.287 0.886 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccc(C)nc2)[C@@H]2CCO[C@@H]21 ZINC000108527797 186221329 /nfs/dbraw/zinc/22/13/29/186221329.db2.gz QSVXJFVYYRYJOA-YNEHKIRRSA-N 0 0 289.335 0.366 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2c(C)noc2C)[C@@H]2CCO[C@@H]21 ZINC000108527918 186221330 /nfs/dbraw/zinc/22/13/30/186221330.db2.gz SIWDAEMNHGHVOE-HOSYDEDBSA-N 0 0 293.323 0.267 40 0 CCABRN Cn1nccc1CN1C[C@H](C(=O)NC2CC2)[C@H]2OCC[C@H]21 ZINC000108531249 186222533 /nfs/dbraw/zinc/22/25/33/186222533.db2.gz ZIJSPJMEWMMUOT-BFHYXJOUSA-N 0 0 290.367 0.288 40 0 CCABRN Cc1nnsc1C(=O)Nc1cnc(N(C)C)nc1 ZINC000190577661 351727710 /nfs/dbraw/zinc/72/77/10/351727710.db2.gz UKWVBAYKARPGPC-UHFFFAOYSA-N 0 0 264.314 0.955 40 0 CCABRN CCOC(=O)Cn1nc(C)c([C@@H]2COCCN2)c1C ZINC000217457360 351947549 /nfs/dbraw/zinc/94/75/49/351947549.db2.gz MDWKYEYFQUAHCU-NSHDSACASA-N 0 0 267.329 0.724 40 0 CCABRN CCOC(=O)N1CCN[C@@H]1S[C@@H]1CCS(=O)(=O)C1 ZINC000217357336 351946531 /nfs/dbraw/zinc/94/65/31/351946531.db2.gz CKROPFULTNULOB-BDAKNGLRSA-N 0 0 294.398 0.252 40 0 CCABRN COC[C@@]1(N)[C@@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218416438 351958030 /nfs/dbraw/zinc/95/80/30/351958030.db2.gz YTMYGLACTHTXAC-RWMBFGLXSA-N 0 0 269.366 0.849 40 0 CCABRN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218583821 351960103 /nfs/dbraw/zinc/96/01/03/351960103.db2.gz QXZYBMOFXWTNRG-JBLDHEPKSA-N 0 0 287.312 0.366 40 0 CCABRN S=C(NCCCN1CCOCC1)Nc1ncccn1 ZINC000225177796 352001005 /nfs/dbraw/zinc/00/10/05/352001005.db2.gz COLZZAYPNJXWCI-UHFFFAOYSA-N 0 0 281.385 0.485 40 0 CCABRN COCCCNC(=S)Nc1cc(OC)ncn1 ZINC000225181989 352001063 /nfs/dbraw/zinc/00/10/63/352001063.db2.gz MZMKPXYZIMSJNE-UHFFFAOYSA-N 0 0 256.331 0.808 40 0 CCABRN COC(=O)/C=C/c1ncn(C)c1C[C@H](O)C(C)(C)O ZINC000225404196 352003793 /nfs/dbraw/zinc/00/37/93/352003793.db2.gz HKSAAHVGSJQFHP-QRGHLMKCSA-N 0 0 268.313 0.281 40 0 biogenic,in-vitro CCABRN Cn1cc(C(=O)NCCSc2nc[nH]n2)cn1 ZINC000225888091 352016412 /nfs/dbraw/zinc/01/64/12/352016412.db2.gz ASQTWMXZRYIFEI-UHFFFAOYSA-N 0 0 252.303 0.060 40 0 CCABRN COCC(=O)NC[C@H]1CN(C(C)C)Cc2ccnn21 ZINC000248017241 352429481 /nfs/dbraw/zinc/42/94/81/352429481.db2.gz SXNLDMWLFMMTCG-LBPRGKRZSA-N 0 0 266.345 0.411 40 0 CCABRN COCC[C@H]1CN(C(=O)c2ccn(C)n2)Cc2ccnn21 ZINC000248146433 352432971 /nfs/dbraw/zinc/43/29/71/352432971.db2.gz RXMPIICKACJMIE-LBPRGKRZSA-N 0 0 289.339 0.850 40 0 CCABRN CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000252013418 352513031 /nfs/dbraw/zinc/51/30/31/352513031.db2.gz UKHJYNJLXQXFTI-RMTQGBGSSA-N 0 0 268.309 0.685 40 0 biogenic,in-vitro CCABRN O=c1cc(CC[C@H]2CN(c3ccncn3)CCO2)nc[nH]1 ZINC000257262154 352552021 /nfs/dbraw/zinc/55/20/21/352552021.db2.gz LKIHEYGVMIBDDL-LBPRGKRZSA-N 0 0 287.323 0.810 40 0 CCABRN CCN(CC)S(=O)(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257344547 352552929 /nfs/dbraw/zinc/55/29/29/352552929.db2.gz ZXSWBTCOWDFPBL-RYUDHWBXSA-N 0 0 292.401 0.189 40 0 CCABRN C[C@H](C(=O)N1CCc2sccc2C1)n1c(=O)ncn1C ZINC000283532176 353513785 /nfs/dbraw/zinc/51/37/85/353513785.db2.gz XGACHOMPOFQIOK-SECBINFHSA-N 0 0 292.364 0.789 40 0 CCABRN COc1nccc(NC(=O)N2CCO[C@@H]([C@@H](C)O)C2)n1 ZINC000333858992 354806369 /nfs/dbraw/zinc/80/63/69/354806369.db2.gz YYHOFYYTMQIDGR-RKDXNWHRSA-N 0 0 282.300 0.099 40 0 CCABRN CCNc1cc(-c2ccncc2)nc(NCCCO)n1 ZINC000328981162 202141053 /nfs/dbraw/zinc/14/10/53/202141053.db2.gz GRKZGQQRJAWRKO-UHFFFAOYSA-N 0 0 273.340 0.609 40 0 CCABRN COCCN1CN(C(=O)[C@H]2CCC[C@@H](OC)C2)CC1=O ZINC000329183604 202223571 /nfs/dbraw/zinc/22/35/71/202223571.db2.gz OYFBNOAWXSJCMG-NWDGAFQWSA-N 0 0 284.356 0.466 40 0 CCABRN Cn1cnc2c1C[C@H](CO)N(C(=O)[C@@H]1CCCS1)C2 ZINC000585094696 359245605 /nfs/dbraw/zinc/24/56/05/359245605.db2.gz HUVCRLBIEIZKMM-SKDRFNHKSA-N 0 0 281.381 0.561 40 0 CCABRN Cc1cc(CN2Cc3ccnn3CC[C@@H]2CO)n(C)n1 ZINC000585097630 359247425 /nfs/dbraw/zinc/24/74/25/359247425.db2.gz OHSOCUVOELNCKO-CYBMUJFWSA-N 0 0 275.356 0.692 40 0 CCABRN Cc1cc(CN2Cc3ccnn3CC[C@H]2CO)n(C)n1 ZINC000585097631 359247489 /nfs/dbraw/zinc/24/74/89/359247489.db2.gz OHSOCUVOELNCKO-ZDUSSCGKSA-N 0 0 275.356 0.692 40 0 CCABRN CCO[C@@H]1CN(C(=O)Cc2ccn(C)n2)[C@@H]2COC[C@H]12 ZINC000585108178 359249043 /nfs/dbraw/zinc/24/90/43/359249043.db2.gz MKHVOWHHUKNMAS-YNEHKIRRSA-N 0 0 279.340 0.225 40 0 CCABRN CN1C(=O)c2cccn2[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]21 ZINC000585109850 359249134 /nfs/dbraw/zinc/24/91/34/359249134.db2.gz AUDKDUZDJDEGDU-UHGWMABZSA-N 0 0 289.335 0.097 40 0 CCABRN CNC(=O)/C=C/CNC(=O)c1ccc2nccnc2c1 ZINC000585150701 359255152 /nfs/dbraw/zinc/25/51/52/359255152.db2.gz WEYJOPWCIQWOKQ-NSCUHMNNSA-N 0 0 270.292 0.662 40 0 CCABRN CO[C@H]1CN(Cc2cc[nH]n2)C[C@@H]1CC(=O)N(C)C ZINC000585275611 359256070 /nfs/dbraw/zinc/25/60/70/359256070.db2.gz HIZWKJRMGIPECN-JQWIXIFHSA-N 0 0 266.345 0.335 40 0 CCABRN CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000585290498 359262238 /nfs/dbraw/zinc/26/22/38/359262238.db2.gz XENVEPQOFFHISZ-MBWJUEOUSA-N 0 0 279.340 0.166 40 0 CCABRN Cn1cccc(C(=O)N2CC(Oc3nccs3)C2)c1=O ZINC000208029955 189686487 /nfs/dbraw/zinc/68/64/87/189686487.db2.gz ARVZHYPLPMDPRC-UHFFFAOYSA-N 0 0 291.332 0.745 40 0 CCABRN CCNc1ncc(C2=NO[C@](C)(C(=O)N(C)C)C2)cn1 ZINC000226084211 189769811 /nfs/dbraw/zinc/76/98/11/189769811.db2.gz DPUJQCJEMNHDGO-ZDUSSCGKSA-N 0 0 277.328 0.880 40 0 CCABRN CCn1nccc1C1CCN(S(=O)(=O)C2COC2)CC1 ZINC000333400701 205289824 /nfs/dbraw/zinc/28/98/24/205289824.db2.gz FHYFKDNEOGBYHR-UHFFFAOYSA-N 0 0 299.396 0.811 40 0 CCABRN Cc1cc(CN2Cc3cncn3[C@@H](C(=O)N(C)C)C2)no1 ZINC000248007695 189944138 /nfs/dbraw/zinc/94/41/38/189944138.db2.gz OWKVMJSRWVMQBV-CYBMUJFWSA-N 0 0 289.339 0.825 40 0 CCABRN O=C(/C=C/c1ccc(C(=O)OCCO)cc1)OCCO ZINC000255190219 189996462 /nfs/dbraw/zinc/99/64/62/189996462.db2.gz VRXWLVXTEZBLQI-ZZXKWVIFSA-N 0 0 280.276 0.384 40 0 CCABRN COc1cccc(CN2CCN(C(C)=O)[C@@H](C(N)=O)C2)c1 ZINC000257206283 190011625 /nfs/dbraw/zinc/01/16/25/190011625.db2.gz BCRYKWQALQQZLD-CQSZACIVSA-N 0 0 291.351 0.213 40 0 CCABRN CC(=O)N1CCO[C@@](C)(C(=O)NCCc2ccncc2)C1 ZINC000257211312 190012372 /nfs/dbraw/zinc/01/23/72/190012372.db2.gz BYKWRSLDIMUZTH-OAHLLOKOSA-N 0 0 291.351 0.378 40 0 CCABRN O=C(CC1CCCC1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O ZINC000257214537 190013177 /nfs/dbraw/zinc/01/31/77/190013177.db2.gz CMJPGQDHIZHMSM-IIAWOOMASA-N 0 0 296.411 0.907 40 0 CCABRN Cc1ccnc([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1 ZINC000257218899 190013849 /nfs/dbraw/zinc/01/38/49/190013849.db2.gz DEUPPGROFOEBJE-GFCCVEGCSA-N 0 0 285.307 0.789 40 0 CCABRN COc1cccc(CC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1 ZINC000257235752 190017047 /nfs/dbraw/zinc/01/70/47/190017047.db2.gz GZGHIIKMSJKRPZ-UMVBOHGHSA-N 0 0 279.336 0.628 40 0 CCABRN O=C(c1ccc2n[nH]nc2c1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257241859 190018783 /nfs/dbraw/zinc/01/87/83/190018783.db2.gz HZXNSAXKVNGUJJ-JSGCOSHPSA-N 0 0 288.307 0.324 40 0 CCABRN COCC(=O)N1CCC[C@@H]1c1cncc(CNC(C)=O)n1 ZINC000257248697 190019723 /nfs/dbraw/zinc/01/97/23/190019723.db2.gz JEUWKJJASKFYIR-CYBMUJFWSA-N 0 0 292.339 0.423 40 0 CCABRN CNC(=O)[C@H]1CNCCN1C(=O)CCc1ccc(F)cc1 ZINC000257248152 190019829 /nfs/dbraw/zinc/01/98/29/190019829.db2.gz JCJICVCCAZGEBH-CYBMUJFWSA-N 0 0 293.342 0.305 40 0 CCABRN CN1C(=O)CCC[C@H]2CN(C(=O)Cn3cccn3)CC[C@H]21 ZINC000257251315 190020158 /nfs/dbraw/zinc/02/01/58/190020158.db2.gz JQFUPWPPVSSBIW-QWHCGFSZSA-N 0 0 290.367 0.743 40 0 CCABRN CN(C)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cn[nH]c1 ZINC000257266053 190023525 /nfs/dbraw/zinc/02/35/25/190023525.db2.gz MBJRARQTNQOZCH-JTQLQIEISA-N 0 0 286.357 0.041 40 0 CCABRN CN1C(=O)CO[C@H]2CCN(Cc3nccs3)CC[C@@H]21 ZINC000257269281 190024137 /nfs/dbraw/zinc/02/41/37/190024137.db2.gz MPIIBVKWDSLHLG-QWRGUYRKSA-N 0 0 281.381 0.965 40 0 CCABRN COc1ccccc1CN1CCN(C(C)=O)[C@H](C(N)=O)C1 ZINC000257278561 190025660 /nfs/dbraw/zinc/02/56/60/190025660.db2.gz OCSCLLJPKUCLIA-ZDUSSCGKSA-N 0 0 291.351 0.213 40 0 CCABRN CC(=O)N1CCC[C@@H]1c1cnc(CCC(N)=O)cn1 ZINC000257286163 190026722 /nfs/dbraw/zinc/02/67/22/190026722.db2.gz PKNRKIQXGFSRBP-GFCCVEGCSA-N 0 0 262.313 0.578 40 0 CCABRN Cc1nccc([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1 ZINC000257308468 190031547 /nfs/dbraw/zinc/03/15/47/190031547.db2.gz TWVAGYOQGCORCI-LBPRGKRZSA-N 0 0 287.323 0.732 40 0 CCABRN CN(C)C(=O)CN1CCO[C@@H](c2cccc(N)n2)C1 ZINC000257310230 190031605 /nfs/dbraw/zinc/03/16/05/190031605.db2.gz UEGRLJDGLWHZKV-LLVKDONJSA-N 0 0 264.329 0.125 40 0 CCABRN Nc1cccc([C@H]2CN(CC3(O)CCOCC3)CCO2)n1 ZINC000257296581 190028263 /nfs/dbraw/zinc/02/82/63/190028263.db2.gz RDLABCRRVKJCTQ-CYBMUJFWSA-N 0 0 293.367 0.579 40 0 CCABRN Cc1cc(C)n(CCNC(=O)[C@@]2(C)CN(C)CCO2)n1 ZINC000257294336 190028625 /nfs/dbraw/zinc/02/86/25/190028625.db2.gz QTQYGKIKVKMESM-CQSZACIVSA-N 0 0 280.372 0.337 40 0 CCABRN Nc1nccnc1[C@H]1CN(C(=O)c2cnccn2)CCO1 ZINC000257297946 190029076 /nfs/dbraw/zinc/02/90/76/190029076.db2.gz RJLLOKIOYSSVIL-SNVBAGLBSA-N 0 0 286.295 0.063 40 0 CCABRN CC(=O)NCC(=O)N1CCC[C@H](c2nc(C)c[nH]2)C1 ZINC000257298273 190029371 /nfs/dbraw/zinc/02/93/71/190029371.db2.gz RKZZHHPMXKEANL-NSHDSACASA-N 0 0 264.329 0.560 40 0 CCABRN C[C@@]1(C(N)=O)CN(Cc2ccc3c(c2)OCCO3)CCO1 ZINC000257307962 190031314 /nfs/dbraw/zinc/03/13/14/190031314.db2.gz TUWUQRKDOCUUQY-HNNXBMFYSA-N 0 0 292.335 0.534 40 0 CCABRN CCOCCN1CCO[C@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257305886 190031337 /nfs/dbraw/zinc/03/13/37/190031337.db2.gz SRYKCXNUMUWNJS-NSHDSACASA-N 0 0 267.329 0.900 40 0 CCABRN Cc1noc(C)c1C(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1 ZINC000257314151 190032117 /nfs/dbraw/zinc/03/21/17/190032117.db2.gz UVNWXEKTPKZALC-NSHDSACASA-N 0 0 294.355 0.312 40 0 CCABRN Cc1noc([C@@H]2CN(C3CCOCC3)CCO2)n1 ZINC000257312392 190032176 /nfs/dbraw/zinc/03/21/76/190032176.db2.gz UNSQUSSTXDKFON-NSHDSACASA-N 0 0 253.302 0.930 40 0 CCABRN Cc1ccccc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257319137 190033318 /nfs/dbraw/zinc/03/33/18/190033318.db2.gz VQXXNNZPDCMJKW-HUUCEWRRSA-N 0 0 290.363 0.513 40 0 CCABRN CS(=O)(=O)N1CC2(C1)CO[C@H](Cc1cccnc1)C2 ZINC000257318943 190033799 /nfs/dbraw/zinc/03/37/99/190033799.db2.gz VQANUUWPYIVKFB-GFCCVEGCSA-N 0 0 282.365 0.675 40 0 CCABRN O=S(=O)(c1ccccc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257333861 190035772 /nfs/dbraw/zinc/03/57/72/190035772.db2.gz YDKJEBLPHCRLEM-KBPBESRZSA-N 0 0 297.376 0.991 40 0 CCABRN Nc1cccc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1 ZINC000257333914 190035829 /nfs/dbraw/zinc/03/58/29/190035829.db2.gz YDRCPPHTMFYCEW-LBPRGKRZSA-N 0 0 285.307 0.668 40 0 CCABRN c1cnc(N2CCOC[C@H](Cc3ccncn3)C2)cn1 ZINC000257336921 190036016 /nfs/dbraw/zinc/03/60/16/190036016.db2.gz YQOUKHLFHAEHET-GFCCVEGCSA-N 0 0 271.324 0.962 40 0 CCABRN COCC(=O)N1CCO[C@@H](c2nc(C)cc(=O)[nH]2)C1 ZINC000257341420 190037282 /nfs/dbraw/zinc/03/72/82/190037282.db2.gz ZKFDTIPFPVXDLT-SECBINFHSA-N 0 0 267.285 0.037 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccccc2OC)CCN1C ZINC000257343817 190037892 /nfs/dbraw/zinc/03/78/92/190037892.db2.gz ZUNSTVADGPGPLD-GFCCVEGCSA-N 0 0 291.351 0.197 40 0 CCABRN C[C@@H]1CCCC[C@H]1Cn1c(=O)nc(N(C)C)n(N)c1=O ZINC000255187500 296351144 /nfs/dbraw/zinc/35/11/44/296351144.db2.gz DXWJREUBDPNGAF-ZJUUUORDSA-N 0 0 281.360 0.011 40 0 CCABRN O=C(CO)N1CCC2(C[C@@H](c3ccccc3)C(=O)N2)CC1 ZINC000096261133 256838853 /nfs/dbraw/zinc/83/88/53/256838853.db2.gz KKNBORXDBBLDNN-ZDUSSCGKSA-N 0 0 288.347 0.644 40 0 CCABRN O=C(c1ccco1)N1C[C@H]2C[C@@H]1[C@H]2C(=O)N1CCOCC1 ZINC000096252201 256834800 /nfs/dbraw/zinc/83/48/00/256834800.db2.gz KIOGZMHGGSDUJA-WZRBSPASSA-N 0 0 290.319 0.599 40 0 CCABRN CC(C)CNC(=O)N1C[C@H]2C[C@H](C(=O)N(C)C)[C@@H](C1)O2 ZINC000096252852 256836348 /nfs/dbraw/zinc/83/63/48/256836348.db2.gz KQXZPKLNFKBGJK-GRYCIOLGSA-N 0 0 283.372 0.530 40 0 CCABRN CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C ZINC000000040469 388752096 /nfs/dbraw/zinc/75/20/96/388752096.db2.gz AUWVLMIKNAROCO-UHFFFAOYSA-N 0 0 268.342 0.801 40 0 CCABRN COC(=O)C(C(=O)OC)[C@@H]1CC(=O)OC(C)(C)C1 ZINC000002046316 388755904 /nfs/dbraw/zinc/75/59/04/388755904.db2.gz AZDVNEFSUUVZCM-SSDOTTSWSA-N 0 0 258.270 0.680 40 0 CCABRN Cn1cc(C(=O)Nc2ccc(CC(N)=O)cc2)cn1 ZINC000024488107 388807726 /nfs/dbraw/zinc/80/77/26/388807726.db2.gz GIHVPPUZSGHFEY-UHFFFAOYSA-N 0 0 258.281 0.700 40 0 CCABRN O=S(=O)([O-])c1cncc(Cl)c1N1CC[NH2+]CC1 ZINC000072210816 388960758 /nfs/dbraw/zinc/96/07/58/388960758.db2.gz LYRTZSWDAOARSS-UHFFFAOYSA-N 0 0 277.733 0.391 40 0 CCABRN CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N[C@@H]1C ZINC000071255562 388957449 /nfs/dbraw/zinc/95/74/49/388957449.db2.gz XVOQMOGMRVWPRN-IMSYWVGJSA-N 0 0 271.313 0.294 40 0 CCABRN O=C(c1cnc2n1CCN([C@H]1CCOC1)C2)N1CCCC1 ZINC000096198678 389049829 /nfs/dbraw/zinc/04/98/29/389049829.db2.gz CQBHPKRYCOAJPQ-LBPRGKRZSA-N 0 0 290.367 0.724 40 0 CCABRN COCC(=O)N1Cc2cnn(C)c2[C@H](COC)C1 ZINC000096198226 389050463 /nfs/dbraw/zinc/05/04/63/389050463.db2.gz PIIRAONCDFVNAS-JTQLQIEISA-N 0 0 253.302 0.139 40 0 CCABRN COCCN1CC[C@H]2CN(C(=O)C3CC=CC3)C[C@@H]2C1=O ZINC000096249046 389056893 /nfs/dbraw/zinc/05/68/93/389056893.db2.gz ATUHLBHTOWYWNH-KBPBESRZSA-N 0 0 292.379 0.906 40 0 CCABRN CCS(=O)(=O)N1CCc2ncnc(OC)c2CC1 ZINC000096255589 389057117 /nfs/dbraw/zinc/05/71/17/389057117.db2.gz KRRKVUUIGJKFJL-UHFFFAOYSA-N 0 0 271.342 0.236 40 0 CCABRN O=C(NCc1cccnc1)N1C[C@@H]2C[C@@H](F)[C@H](O)[C@@H]2C1 ZINC000096261806 389057877 /nfs/dbraw/zinc/05/78/77/389057877.db2.gz SUZIRBRIIBOETG-UMSGYPCISA-N 0 0 279.315 0.942 40 0 CCABRN CC(=O)N1CC[C@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 ZINC000096268794 389058039 /nfs/dbraw/zinc/05/80/39/389058039.db2.gz NOYJKONUBGBFCQ-OCCSQVGLSA-N 0 0 266.341 0.636 40 0 CCABRN Cn1c(=O)ccc2c1CC[C@H](NC(=O)[C@@H]1CCOC1)C2 ZINC000096260635 389058205 /nfs/dbraw/zinc/05/82/05/389058205.db2.gz BOVLCGKOHZMLHW-NEPJUHHUSA-N 0 0 276.336 0.395 40 0 CCABRN CS(=O)(=O)N1CCCn2cnc(Cn3cccc3)c2C1 ZINC000096259460 389058318 /nfs/dbraw/zinc/05/83/18/389058318.db2.gz GCQVQUKUKAHQGN-UHFFFAOYSA-N 0 0 294.380 0.898 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1cccc(F)c1 ZINC000096522001 389064078 /nfs/dbraw/zinc/06/40/78/389064078.db2.gz NRMQEDGOPZKMQH-GHMZBOCLSA-N 0 0 262.302 0.655 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(F)c1 ZINC000096525248 389064688 /nfs/dbraw/zinc/06/46/88/389064688.db2.gz HCQIKEMAMRCNNE-GHMZBOCLSA-N 0 0 261.318 0.621 40 0 CCABRN CS(=O)(=O)c1c(N)n(CCO)nc1C1CCCCC1 ZINC000096527383 389064817 /nfs/dbraw/zinc/06/48/17/389064817.db2.gz IYNMTKOGWWAMAD-UHFFFAOYSA-N 0 0 287.385 0.909 40 0 CCABRN C[NH+]1CCC2(CC1)OC[C@H]([C@H]1OC(=O)C(O)=C1[O-])O2 ZINC000103761705 389078563 /nfs/dbraw/zinc/07/85/63/389078563.db2.gz YDUASSMXZTWWGP-GMSGAONNSA-N 0 0 271.269 0.077 40 0 CCABRN CC(C)N1CCc2ncn(C)c2[C@H]1C(=O)N1CCOCC1 ZINC000096147151 389045950 /nfs/dbraw/zinc/04/59/50/389045950.db2.gz LBTUICDOCMSANM-AWEZNQCLSA-N 0 0 292.383 0.587 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H](c2cnc(C)cn2)C1 ZINC000205691646 389129983 /nfs/dbraw/zinc/12/99/83/389129983.db2.gz CAHKXCDNNHWWCC-LLVKDONJSA-N 0 0 271.342 0.508 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C[NH3+])CO ZINC000242592198 389202222 /nfs/dbraw/zinc/20/22/22/389202222.db2.gz OMANGMOCHFDKMK-MCIONIFRSA-N 0 0 299.392 0.533 40 0 CCABRN CCOC(=O)[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(C)cc1 ZINC000242687246 389202706 /nfs/dbraw/zinc/20/27/06/389202706.db2.gz UBFDHNFSAITZBH-BZPMIXESSA-N 0 0 297.376 0.766 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)CCN1C ZINC000257322747 389269365 /nfs/dbraw/zinc/26/93/65/389269365.db2.gz WHFVCOFRIVARSY-AWEZNQCLSA-N 0 0 289.379 0.508 40 0 CCABRN CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NC)cc1 ZINC000408598270 389375076 /nfs/dbraw/zinc/37/50/76/389375076.db2.gz YQUSYAVMGLLMOU-QMMMGPOBSA-N 0 0 272.326 0.108 40 0 CCABRN Cc1ccc(CN([C@@H]2CS(=O)(=O)C[C@H]2O)N(C)C)cc1 ZINC000575422213 390839324 /nfs/dbraw/zinc/83/93/24/390839324.db2.gz TWFQTHGRFKLOBS-ZIAGYGMSSA-N 0 0 298.408 0.432 40 0 CCABRN O=S1(=O)CC[C@@H](N[C@H]2Nc3ccccc3NO2)C1 ZINC000575421380 390839675 /nfs/dbraw/zinc/83/96/75/390839675.db2.gz PLLTVARLFYZLEN-KCJUWKMLSA-N 0 0 269.326 0.516 40 0 CCABRN COC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000245229602 291982024 /nfs/dbraw/zinc/98/20/24/291982024.db2.gz BQULDHJKWBKOJR-QOBXEIRBSA-N 0 0 292.291 0.087 40 0 CCABRN CCOC(=O)[C@]12CCC[C@@]1(O)NC(=O)c1cnccc12 ZINC000005664956 285959075 /nfs/dbraw/zinc/95/90/75/285959075.db2.gz MRCNQBHIPILJCE-KGLIPLIRSA-N 0 0 276.292 0.498 40 0 CCABRN COc1ccc(OC)c2c1CC[C@]1(C2)NC(=O)NC1=O ZINC000006404097 286344638 /nfs/dbraw/zinc/34/46/38/286344638.db2.gz BNOOVOFFZQZCBW-CQSZACIVSA-N 0 0 276.292 0.771 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C1(CO)CO ZINC000218354133 286629044 /nfs/dbraw/zinc/62/90/44/286629044.db2.gz ZZFZFVLYVJDSGY-GHMZBOCLSA-N 0 0 290.768 0.821 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(CO)CO ZINC000218014307 286629057 /nfs/dbraw/zinc/62/90/57/286629057.db2.gz CHYYLLUPMFXCBW-WDEREUQCSA-N 0 0 256.323 0.168 40 0 CCABRN C[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000016789917 297174177 /nfs/dbraw/zinc/17/41/77/297174177.db2.gz MPMQPTGUEQHLLA-MWLCHTKSSA-N 0 0 274.363 0.893 40 0 CCABRN CC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000004933642 170042077 /nfs/dbraw/zinc/04/20/77/170042077.db2.gz CKMMCZAVXJINCZ-JXUBOQSCSA-N 0 0 262.302 0.011 40 0 CCABRN CC1(C)OC[C@H]([C@@H](O)[C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000004933644 170042365 /nfs/dbraw/zinc/04/23/65/170042365.db2.gz CKMMCZAVXJINCZ-JLIMGVALSA-N 0 0 262.302 0.011 40 0 CCABRN NC(=O)CSc1nnc(-c2ccc(C(N)=S)cc2)o1 ZINC000004968322 170046381 /nfs/dbraw/zinc/04/63/81/170046381.db2.gz LPXNZSAFWRIGLL-UHFFFAOYSA-N 0 0 294.361 0.948 40 0 CCABRN COCCNC(=O)COC(=O)C1=Cc2ccccc2OC1 ZINC000004982265 170048388 /nfs/dbraw/zinc/04/83/88/170048388.db2.gz VPWGOMVEABRDQJ-UHFFFAOYSA-N 0 0 291.303 0.768 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2ccc(O)cc2)C1=O ZINC000005006463 170054232 /nfs/dbraw/zinc/05/42/32/170054232.db2.gz YDHMKJHUQKZLTM-UXBLZVDNSA-N 0 0 276.248 0.458 40 0 CCABRN O=C(NCCCO)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000005251083 170079502 /nfs/dbraw/zinc/07/95/02/170079502.db2.gz UMIDEEITPOGIRP-UHFFFAOYSA-N 0 0 274.679 0.916 40 0 CCABRN C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1CC1 ZINC000006467767 170203181 /nfs/dbraw/zinc/20/31/81/170203181.db2.gz HQKRVIMDNWKTRM-VIFPVBQESA-N 0 0 268.338 0.632 40 0 CCABRN Cc1sc(C(N)=O)cc1S(=O)(=O)NC(C)(C)CO ZINC000006679975 170225813 /nfs/dbraw/zinc/22/58/13/170225813.db2.gz MNRNMYXRGZDERE-UHFFFAOYSA-N 0 0 292.382 0.205 40 0 CCABRN CCOC(=O)N1CCN(C(=O)C(=O)N(CC)CC)CC1 ZINC000006948135 170258358 /nfs/dbraw/zinc/25/83/58/170258358.db2.gz IVGJPVFOWBJRCZ-UHFFFAOYSA-N 0 0 285.344 0.156 40 0 CCABRN COc1cc(CNn2nnnc2N)cc(OC)c1OC ZINC000007601137 170292438 /nfs/dbraw/zinc/29/24/38/170292438.db2.gz DNKGQOAEDWMPHB-UHFFFAOYSA-N 0 0 280.288 0.025 40 0 CCABRN O=C(CN1CCOCC1)Nc1cccc2c1OCCO2 ZINC000019594173 170829257 /nfs/dbraw/zinc/82/92/57/170829257.db2.gz FNHBPCZYCHTNJE-UHFFFAOYSA-N 0 0 278.308 0.729 40 0 CCABRN CCOC(=O)c1cnc(NC[C@H]2CCCO2)[nH]c1=O ZINC000020636486 171268642 /nfs/dbraw/zinc/26/86/42/171268642.db2.gz OLGRZWBEDTUWES-MRVPVSSYSA-N 0 0 267.285 0.538 40 0 CCABRN CCCC(=O)NC(=S)Nc1nnn(CC(C)C)n1 ZINC000021596154 171317083 /nfs/dbraw/zinc/31/70/83/171317083.db2.gz ZBMKOTWCLSJZNN-UHFFFAOYSA-N 0 0 270.362 0.942 40 0 CCABRN COCCCNC(=O)[C@H]1COc2ccccc2O1 ZINC000021896254 171336724 /nfs/dbraw/zinc/33/67/24/171336724.db2.gz LGKQQPCMXJQLPJ-GFCCVEGCSA-N 0 0 251.282 0.979 40 0 CCABRN Cc1cc(S(N)(=O)=O)ccc1N1CCCC1=O ZINC000038755331 174154896 /nfs/dbraw/zinc/15/48/96/174154896.db2.gz NWVNWSSTAZFDDJ-UHFFFAOYSA-N 0 0 254.311 0.769 40 0 CCABRN O=C(NCCN1CCOCC1)c1cccc(Cl)n1 ZINC000039956834 174179169 /nfs/dbraw/zinc/17/91/69/174179169.db2.gz FZBZWKYEWZPVFE-UHFFFAOYSA-N 0 0 269.732 0.797 40 0 CCABRN COc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000040167054 174198804 /nfs/dbraw/zinc/19/88/04/174198804.db2.gz YBNJLXGZIXAUPW-QWRGUYRKSA-N 0 0 282.321 0.390 40 0 CCABRN O=c1cc(N[C@@H]2CCS(=O)(=O)C2)[nH]n1-c1ccccc1 ZINC000040177523 174202245 /nfs/dbraw/zinc/20/22/45/174202245.db2.gz OURLHXLIUCKCBN-SNVBAGLBSA-N 0 0 293.348 0.514 40 0 CCABRN CCOC(N[C@@H]1CCS(=O)(=O)C1)(OCC)OCC ZINC000040177527 174202543 /nfs/dbraw/zinc/20/25/43/174202543.db2.gz GIQZRLSXUIHFCP-SNVBAGLBSA-N 0 0 281.374 0.484 40 0 CCABRN O=c1c2nnc3ccnn3c2ccn1C[C@H]1CCCO1 ZINC000040388135 174251903 /nfs/dbraw/zinc/25/19/03/174251903.db2.gz CGJVQUMBQWNYSZ-SECBINFHSA-N 0 0 271.280 0.618 40 0 CCABRN O=C(C[C@H]1Cn2ncnc2NC1=O)Nc1cccnc1 ZINC000040386628 174252010 /nfs/dbraw/zinc/25/20/10/174252010.db2.gz UNMBBTZKQBKTKC-QMMMGPOBSA-N 0 0 272.268 0.270 40 0 CCABRN NC(=O)c1cc(N2C[C@H](C(N)=O)CC2=O)ccc1Cl ZINC000045953268 175388752 /nfs/dbraw/zinc/38/87/52/175388752.db2.gz RTZPMHBESZAUHB-ZCFIWIBFSA-N 0 0 281.699 0.277 40 0 CCABRN NC(=O)CCn1nc(C(F)(F)F)c2cccn2c1=O ZINC000072346581 176372972 /nfs/dbraw/zinc/37/29/72/176372972.db2.gz LYWVXXPIJHGPJZ-UHFFFAOYSA-N 0 0 274.202 0.390 40 0 CCABRN CN1C(=O)NC2(CCN(C(=O)c3cncs3)CC2)C1=O ZINC000072351066 176373511 /nfs/dbraw/zinc/37/35/11/176373511.db2.gz ZKAYXAFHLAZMGJ-UHFFFAOYSA-N 0 0 294.336 0.300 40 0 CCABRN CN(C)C(=O)c1cccc(C2CCN(C(=O)CO)CC2)n1 ZINC000072355886 176375720 /nfs/dbraw/zinc/37/57/20/176375720.db2.gz WJNWRPQHULCUAN-UHFFFAOYSA-N 0 0 291.351 0.482 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC(c2cnccn2)CC1 ZINC000072364576 176379384 /nfs/dbraw/zinc/37/93/84/176379384.db2.gz SGXBFGBZPMJZBH-UHFFFAOYSA-N 0 0 293.352 0.768 40 0 CCABRN Nc1nccc([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 ZINC000072367545 176381730 /nfs/dbraw/zinc/38/17/30/176381730.db2.gz IGBSGJRHKWFOAX-JTQLQIEISA-N 0 0 294.340 0.308 40 0 CCABRN CCn1cc(CN(C)C(=O)[C@]2(C)CN(C)CCO2)c(C)n1 ZINC000072378279 176385647 /nfs/dbraw/zinc/38/56/47/176385647.db2.gz BHHREHFFLSGCDP-HNNXBMFYSA-N 0 0 294.399 0.891 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)CCOc2ccccc2)CCO1 ZINC000072379897 176387039 /nfs/dbraw/zinc/38/70/39/176387039.db2.gz BEJZYKZYRLENFW-OAHLLOKOSA-N 0 0 292.335 0.558 40 0 CCABRN CNC(=O)c1cc([C@@H]2CCCN(C(C)=O)C2)n[nH]1 ZINC000072380445 176387114 /nfs/dbraw/zinc/38/71/14/176387114.db2.gz CJFSCCOXDPAOHK-SECBINFHSA-N 0 0 250.302 0.495 40 0 CCABRN Cc1nc([C@@H]2CCCN(C(=O)CO)C2)cc(N(C)C)n1 ZINC000072385959 176390960 /nfs/dbraw/zinc/39/09/60/176390960.db2.gz VVFAWBFFURVUDD-LLVKDONJSA-N 0 0 278.356 0.549 40 0 CCABRN Cc1nc(C(=O)N2CCC[C@@H]2c2n[nH]cc2C(N)=O)co1 ZINC000072388655 176393288 /nfs/dbraw/zinc/39/32/88/176393288.db2.gz RGFRYVVNJWRZNJ-SNVBAGLBSA-N 0 0 289.295 0.782 40 0 CCABRN Cn1cc(CNC(=O)N[C@H]2CC(=O)N(C(C)(C)C)C2)cn1 ZINC000078907103 177404789 /nfs/dbraw/zinc/40/47/89/177404789.db2.gz DSKRJQIBHZKRFN-NSHDSACASA-N 0 0 293.371 0.619 40 0 CCABRN CC(=O)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1C(C)=O ZINC000005121125 260017064 /nfs/dbraw/zinc/01/70/64/260017064.db2.gz KFNJPTNJWNEOGS-VLEAKVRGSA-N 0 0 262.265 0.104 40 0 CCABRN CC(C)(C)c1nc2ccccc2c2nn(CC(N)=O)c(=O)n21 ZINC000012145242 277274965 /nfs/dbraw/zinc/27/49/65/277274965.db2.gz SRHLHGPDYNLQFX-UHFFFAOYSA-N 0 0 299.334 0.827 40 0 CCABRN COc1cc2c(cc1OC)C(=O)[C@@]1(CO)COC(=O)[C@H]1C2 ZINC000001595152 277393500 /nfs/dbraw/zinc/39/35/00/277393500.db2.gz RLDUUEZSGHTTAF-BMIGLBTASA-N 0 0 292.287 0.594 40 0 CCABRN CS(=O)(=O)N1CC[C@@]2(C1)c1ccccc1NC2=O ZINC000065248774 278111558 /nfs/dbraw/zinc/11/15/58/278111558.db2.gz WSOZJSQBEMTXJR-GFCCVEGCSA-N 0 0 266.322 0.542 40 0 CCABRN CC(C)C[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CO ZINC000001687642 279013438 /nfs/dbraw/zinc/01/34/38/279013438.db2.gz VBBSHWTZVZMKHA-WDEREUQCSA-N 0 0 256.346 0.724 40 0 CCABRN Cc1cccc(N2CCC3(CC2)C(=O)NC(=O)NC3=O)c1 ZINC000001705173 281226018 /nfs/dbraw/zinc/22/60/18/281226018.db2.gz MADHPDAHGXLFKB-UHFFFAOYSA-N 0 0 287.319 0.948 40 0 CCABRN CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2C1CCCCC1 ZINC000000129079 289843071 /nfs/dbraw/zinc/84/30/71/289843071.db2.gz JOOPIYAUHZWKQT-UWVGGRQHSA-N 0 0 252.318 0.994 40 0 CCABRN C[C@H](c1nnnn1C(C)(C)C)N1CCN(C)CC1 ZINC000019459914 290287209 /nfs/dbraw/zinc/28/72/09/290287209.db2.gz AYJJOHJZCGMLAZ-SNVBAGLBSA-N 0 0 252.366 0.737 40 0 CCABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cn(C)nc2C)n1 ZINC000257200465 301024962 /nfs/dbraw/zinc/02/49/62/301024962.db2.gz ADLNVJMFRVXZQK-LBPRGKRZSA-N 0 0 289.339 0.974 40 0 CCABRN Cc1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](O4)[C@H]3C2=O)nn1C ZINC000016990105 301331166 /nfs/dbraw/zinc/33/11/66/301331166.db2.gz NJSODCCAJXQACU-YDRMRZIKSA-N 0 0 261.281 0.395 40 0 CCABRN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)c1ccnn1C ZINC000257217289 302329725 /nfs/dbraw/zinc/32/97/25/302329725.db2.gz CYJHJYXOULZTEB-NSHDSACASA-N 0 0 275.312 0.665 40 0 CCABRN Cc1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)N(C)C)nc1 ZINC000107253837 302354929 /nfs/dbraw/zinc/35/49/29/302354929.db2.gz KOZKLOPCGIRGTF-URLYPYJESA-N 0 0 261.329 0.491 40 0 CCABRN NN1C(=S)N=NC1c1ccc2c(c1)OCCO2 ZINC000009286979 303506836 /nfs/dbraw/zinc/50/68/36/303506836.db2.gz RKZBUECXGBJLEL-UHFFFAOYSA-N 0 0 250.283 0.719 40 0 CCABRN COc1cc2c(cc1OC)[C@@H]1CN(C)C[C@]1(C(=O)[O-])[NH2+]C2 ZINC000217674656 333122474 /nfs/dbraw/zinc/12/24/74/333122474.db2.gz YBJHYAYHGCNOSS-NHYWBVRUSA-N 0 0 292.335 0.659 40 0 CCABRN Nc1cn(CCF)nc1C(=O)NC[C@H]1CCCO1 ZINC000685936288 567103160 /nfs/dbraw/zinc/10/31/60/567103160.db2.gz ORLRFFQSNUNLRM-MRVPVSSYSA-N 0 0 256.281 0.344 40 0 CCABRN COCC(=O)N1CCc2ncnc([C@@H]3CCOC3)c2CC1 ZINC000096058683 185078429 /nfs/dbraw/zinc/07/84/29/185078429.db2.gz DRSNQKFZGBOSCU-LLVKDONJSA-N 0 0 291.351 0.554 40 0 CCABRN COCCn1cc2c(n1)[C@H](CNC(=O)N(C)C)OCC2 ZINC000096059721 185080092 /nfs/dbraw/zinc/08/00/92/185080092.db2.gz RRDLIODCTVQQFY-NSHDSACASA-N 0 0 282.344 0.415 40 0 CCABRN c1ncn(Cc2cnc3n2CCN(Cc2cccnc2)C3)n1 ZINC000096061918 185082273 /nfs/dbraw/zinc/08/22/73/185082273.db2.gz QITCFXHSWVNISU-UHFFFAOYSA-N 0 0 295.350 0.934 40 0 CCABRN COCC(=O)N1CCC2(CC1)CN(CC1CC1)C(=O)CO2 ZINC000096062167 185083265 /nfs/dbraw/zinc/08/32/65/185083265.db2.gz YTGJXZXKSLGNLH-UHFFFAOYSA-N 0 0 296.367 0.263 40 0 CCABRN Cc1cc(C(=O)N2CCC3(CC2)CNC(=O)CO3)no1 ZINC000096070200 185085386 /nfs/dbraw/zinc/08/53/86/185085386.db2.gz KHXCMCDCEWLYRG-UHFFFAOYSA-N 0 0 279.296 0.104 40 0 CCABRN Cn1cnc(C(=O)N2CCC3(CC2)COCCN3C)c1 ZINC000096074591 185088873 /nfs/dbraw/zinc/08/88/73/185088873.db2.gz YMLNDTBHYIHSFR-UHFFFAOYSA-N 0 0 278.356 0.357 40 0 CCABRN CCOCC(=O)N1Cc2c(CN(C)C)nn(C)c2C1 ZINC000096084466 185092481 /nfs/dbraw/zinc/09/24/81/185092481.db2.gz PMWHDOZWNOIBLP-UHFFFAOYSA-N 0 0 266.345 0.360 40 0 CCABRN CC(C)(C)OC(=O)N1CCC2(CC1)CNCC(=O)N2 ZINC000095698570 349615302 /nfs/dbraw/zinc/61/53/02/349615302.db2.gz UGNMVPZKSAAWFS-UHFFFAOYSA-N 0 0 269.345 0.476 40 0 CCABRN OC[C@@H](O)Cn1cnc2c1nc(Cl)nc2Cl ZINC000096311592 349618905 /nfs/dbraw/zinc/61/89/05/349618905.db2.gz XSPGKZAXDLHRSU-BYPYZUCNSA-N 0 0 263.084 0.486 40 0 CCABRN OCCN1CCO[C@]2(CCCN(c3cnccn3)C2)C1 ZINC000096226801 349617618 /nfs/dbraw/zinc/61/76/18/349617618.db2.gz GCBRDQIWKSQZKB-CQSZACIVSA-N 0 0 278.356 0.140 40 0 CCABRN CC[C@@H](CO)NC(=O)C(=O)NCCc1ccc(OC)cc1 ZINC000170341255 529511113 /nfs/dbraw/zinc/51/11/13/529511113.db2.gz VNININOGXPOKOP-LBPRGKRZSA-N 0 0 294.351 0.241 40 0 CCABRN COC(=O)COC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O ZINC000113548325 349815697 /nfs/dbraw/zinc/81/56/97/349815697.db2.gz OJYQCGUBDQMBKB-LBPRGKRZSA-N 0 0 295.291 0.156 40 0 CCABRN CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1CO ZINC000005781396 282314462 /nfs/dbraw/zinc/31/44/62/282314462.db2.gz MPOXQBRZHHNMER-OVADGNFGSA-N 0 0 254.326 0.818 40 0 CCABRN CCCSc1nc2c([nH]c(=O)n(C)c2=O)n1C ZINC000001593026 347957939 /nfs/dbraw/zinc/95/79/39/347957939.db2.gz GKTIFGBGIWEICT-UHFFFAOYSA-N 0 0 254.315 0.462 40 0 CCABRN NC(=O)c1cc(-c2ccc(-n3ccnc3)cc2)n[nH]c1=O ZINC000001636703 347958889 /nfs/dbraw/zinc/95/88/89/347958889.db2.gz DXETXLWHKVGQLG-UHFFFAOYSA-N 0 0 281.275 0.722 40 0 CCABRN O=c1cc(S(=O)(=O)Cc2ccccc2)[nH]c(=O)[nH]1 ZINC000001666764 347959806 /nfs/dbraw/zinc/95/98/06/347959806.db2.gz UNLOBZCTQSMJDH-UHFFFAOYSA-N 0 0 266.278 0.449 40 0 CCABRN C[C@H]([NH2+]CCCCCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000001692309 347960837 /nfs/dbraw/zinc/96/08/37/347960837.db2.gz PQXDVUCRUJWJKB-UWVGGRQHSA-N 0 0 260.334 0.672 40 0 CCABRN CCOC(=O)C(O)=C(C(=O)OCC)[C@@H](C)C(=O)OCC ZINC000001733682 347961556 /nfs/dbraw/zinc/96/15/56/347961556.db2.gz RYNYXETZYVJRKY-BDAKNGLRSA-N 0 0 288.296 0.497 40 0 CCABRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-] ZINC000002390961 347967100 /nfs/dbraw/zinc/96/71/00/347967100.db2.gz OGGRSJFVXREKOR-CIUDSAMLSA-N 0 0 262.375 0.682 40 0 endogenous,in-vitro CCABRN CCn1ncc(N)c1C(=O)NCCCn1ccc(C)n1 ZINC000002537355 347969096 /nfs/dbraw/zinc/96/90/96/347969096.db2.gz VMLYOWOEPVQYEU-UHFFFAOYSA-N 0 0 276.344 0.810 40 0 CCABRN CC(C)Cn1cc(I)c(=O)[nH]c1=O ZINC000000195076 347941710 /nfs/dbraw/zinc/94/17/10/347941710.db2.gz XOOWVNOCUDGUIT-UHFFFAOYSA-N 0 0 294.092 0.797 40 0 CCABRN Cc1nnc(SCC(N)=O)n1C[C@H]1CCCO1 ZINC000000420985 347947132 /nfs/dbraw/zinc/94/71/32/347947132.db2.gz UZFOITZVHHHFAV-MRVPVSSYSA-N 0 0 256.331 0.343 40 0 CCABRN O=C(Cc1ccccc1)NC(=S)N1CCOCC1 ZINC000000502862 347949011 /nfs/dbraw/zinc/94/90/11/347949011.db2.gz KYQRDRRIQSCHPT-UHFFFAOYSA-N 0 0 264.350 0.962 40 0 CCABRN CCCn1nnnc1NC(=S)NC(=O)CC(C)C ZINC000000569496 347950728 /nfs/dbraw/zinc/95/07/28/347950728.db2.gz ZTKPEYPOYOVRGZ-UHFFFAOYSA-N 0 0 270.362 0.942 40 0 CCABRN CC(=O)Nc1nnc(Cc2nnc(NC(C)=O)s2)s1 ZINC000003468139 347983635 /nfs/dbraw/zinc/98/36/35/347983635.db2.gz FZBNBBOHVWXVGH-UHFFFAOYSA-N 0 0 298.353 0.897 40 0 CCABRN Cc1ccc(-c2nnn(CC(=O)NCC3CC3)n2)o1 ZINC000004568695 347998108 /nfs/dbraw/zinc/99/81/08/347998108.db2.gz KVFBWXAEGRFAHQ-UHFFFAOYSA-N 0 0 261.285 0.768 40 0 CCABRN COCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C ZINC000010130014 348015040 /nfs/dbraw/zinc/01/50/40/348015040.db2.gz DNJVXFSXTMUPNJ-UWVGGRQHSA-N 0 0 288.344 0.119 40 0 CCABRN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1 ZINC000010302449 348015049 /nfs/dbraw/zinc/01/50/49/348015049.db2.gz UTZOROHGNPGDSR-LLVKDONJSA-N 0 0 276.402 0.917 40 0 CCABRN CC1(CNC(=O)C[C@]2(C)C(=O)N=C3C=CC=CN32)COC1 ZINC000019655586 348066676 /nfs/dbraw/zinc/06/66/76/348066676.db2.gz DQSBKSMXTHBSJO-OAHLLOKOSA-N 0 0 289.335 0.612 40 0 CCABRN O=C(NCCN1CCOCC1)c1ccnc(Cl)c1 ZINC000019813521 348070865 /nfs/dbraw/zinc/07/08/65/348070865.db2.gz YGNMNPAJETXTTD-UHFFFAOYSA-N 0 0 269.732 0.797 40 0 CCABRN CCCCCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000016638464 348048970 /nfs/dbraw/zinc/04/89/70/348048970.db2.gz WCYCEBUUCHNFSS-LLVKDONJSA-N 0 0 276.402 0.964 40 0 CCABRN C[C@@H]1O[C@@H](n2cnc3c2nc[nH]c3=S)[C@@H](O)[C@@H]1O ZINC000017418041 348054442 /nfs/dbraw/zinc/05/44/42/348054442.db2.gz ARGJBKSQAGWATL-PERBPWGJSA-N 0 0 268.298 0.128 40 0 CCABRN CCOC(OCC)c1cc(=O)[nH]c(NC(C)=O)n1 ZINC000018180321 348056398 /nfs/dbraw/zinc/05/63/98/348056398.db2.gz CHYNEZDTWYCBFT-UHFFFAOYSA-N 0 0 255.274 0.800 40 0 CCABRN N#CNC1=NCN(Cc2ccc3c(c2)OCO3)CN1 ZINC000019329652 348060058 /nfs/dbraw/zinc/06/00/58/348060058.db2.gz WDIDWPNCTFWFDX-UHFFFAOYSA-N 0 0 259.269 0.162 40 0 CCABRN C[C@H](Cn1cncn1)NC(=O)c1cc(C2CC2)n[nH]1 ZINC000019457954 348063038 /nfs/dbraw/zinc/06/30/38/348063038.db2.gz RQFMBZJIDHMNNL-MRVPVSSYSA-N 0 0 260.301 0.697 40 0 CCABRN CN(C)S(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1 ZINC000028207824 348105522 /nfs/dbraw/zinc/10/55/22/348105522.db2.gz KWGQUUIWRPSVJP-UHFFFAOYSA-N 0 0 292.744 0.454 40 0 CCABRN CCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1 ZINC000030861356 348121298 /nfs/dbraw/zinc/12/12/98/348121298.db2.gz WDTMRUCNYNDJIO-UHFFFAOYSA-N 0 0 257.311 0.913 40 0 CCABRN O=C([C@@H]1COc2ccccc2O1)N1CCC[C@@H](O)C1 ZINC000035106580 348156199 /nfs/dbraw/zinc/15/61/99/348156199.db2.gz XWAYGGBYURUVNR-MFKMUULPSA-N 0 0 263.293 0.810 40 0 CCABRN O=C(N[C@@H]1CS[C@H](CO)[C@@H]1O)c1ccccc1 ZINC000036556796 348167882 /nfs/dbraw/zinc/16/78/82/348167882.db2.gz WLVGJQLOEBBSPN-GMTAPVOTSA-N 0 0 253.323 0.254 40 0 CCABRN CC(C)(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000039325934 348228770 /nfs/dbraw/zinc/22/87/70/348228770.db2.gz IQZPFZHOHGKLCT-SECBINFHSA-N 0 0 278.374 0.935 40 0 CCABRN Cc1cc(F)ccc1NC(=O)C(=O)NC[C@H](C)O ZINC000042646207 348287883 /nfs/dbraw/zinc/28/78/83/348287883.db2.gz OFBHJGBRIOZMQS-QMMMGPOBSA-N 0 0 254.261 0.570 40 0 CCABRN COc1cc(C[NH2+]CC(=O)[O-])ccc1OCCO ZINC000062718095 348669035 /nfs/dbraw/zinc/66/90/35/348669035.db2.gz PBARTSXGPNBODI-UHFFFAOYSA-N 0 0 255.270 0.241 40 0 CCABRN CC(C)N1C(=O)CO[C@H]2CN(C(=O)c3cccnc3)C[C@H]21 ZINC000067897568 348789262 /nfs/dbraw/zinc/78/92/62/348789262.db2.gz BAILJIYWVARQCH-OLZOCXBDSA-N 0 0 289.335 0.542 40 0 biogenic,in-vitro CCABRN CN1C(=O)CO[C@H]2CN(C(=O)c3ccsc3)C[C@@H]21 ZINC000257282587 282627737 /nfs/dbraw/zinc/62/77/37/282627737.db2.gz OUJUQSBWIXKFQQ-UWVGGRQHSA-N 0 0 266.322 0.430 40 0 CCABRN Cc1cc(N2CCC[C@H](CCNS(C)(=O)=O)C2)ncn1 ZINC000072369027 348922537 /nfs/dbraw/zinc/92/25/37/348922537.db2.gz MBFORCOWRUWQNI-GFCCVEGCSA-N 0 0 298.412 0.941 40 0 CCABRN O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162265 349025713 /nfs/dbraw/zinc/02/57/13/349025713.db2.gz GPNKTCQRRYLHFR-IUCAKERBSA-N 0 0 261.233 0.555 40 0 CCABRN CCSc1nnc(CCn2ccc(=O)[nH]c2=O)o1 ZINC000075490420 349035121 /nfs/dbraw/zinc/03/51/21/349035121.db2.gz FHRWIISSNSPIAP-UHFFFAOYSA-N 0 0 268.298 0.274 40 0 CCABRN Cn1cc(NC(=O)CCOC2CCOCC2)cn1 ZINC000084531024 349323053 /nfs/dbraw/zinc/32/30/53/349323053.db2.gz UCBPIXNKYRACQZ-UHFFFAOYSA-N 0 0 253.302 0.944 40 0 CCABRN Cc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)n1 ZINC000143977114 350461420 /nfs/dbraw/zinc/46/14/20/350461420.db2.gz HSLDRDRZTGLAPH-UHFFFAOYSA-N 0 0 279.325 0.758 40 0 CCABRN CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccncn1 ZINC000107715432 186188248 /nfs/dbraw/zinc/18/82/48/186188248.db2.gz YLFKOGYLUKDFIA-AVGNSLFASA-N 0 0 277.324 0.885 40 0 CCABRN O=C(c1cncnc1)N1CCC2(CCC(=O)NC2)CC1 ZINC000108527197 186220558 /nfs/dbraw/zinc/22/05/58/186220558.db2.gz KGTUKAGJBXGCIQ-UHFFFAOYSA-N 0 0 274.324 0.609 40 0 CCABRN CS(=O)(=O)NC1CC2(C1)CCN(C(=O)c1ccno1)C2 ZINC000108530770 186222242 /nfs/dbraw/zinc/22/22/42/186222242.db2.gz AJYNPTYCTRJSQE-UHFFFAOYSA-N 0 0 299.352 0.219 40 0 CCABRN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC=O ZINC000217400108 351947709 /nfs/dbraw/zinc/94/77/09/351947709.db2.gz ZGOBEBJMPZUAIB-VIFPVBQESA-N 0 0 257.315 0.428 40 0 CCABRN O=C(C1CC1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217617417 351949143 /nfs/dbraw/zinc/94/91/43/351949143.db2.gz FWIREORUOCRDCD-UHFFFAOYSA-N 0 0 288.351 0.608 40 0 CCABRN CCS(=O)(=O)[C@H]1CC[C@](COC)(C(N)=S)C1 ZINC000217953071 351952288 /nfs/dbraw/zinc/95/22/88/351952288.db2.gz HKGALJUIYLGDQB-WPRPVWTQSA-N 0 0 265.400 0.893 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C1(CO)CO ZINC000218352586 351957169 /nfs/dbraw/zinc/95/71/69/351957169.db2.gz YRFBEMPLNZGVMM-WDEREUQCSA-N 0 0 290.768 0.821 40 0 CCABRN CSc1ncc(C[NH2+][C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761550 351961547 /nfs/dbraw/zinc/96/15/47/351961547.db2.gz AIQYEBRXQJNBJI-JTQLQIEISA-N 0 0 293.352 0.707 40 0 CCABRN CCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000222803617 351984274 /nfs/dbraw/zinc/98/42/74/351984274.db2.gz WWTHQJQIECIPGB-NSHDSACASA-N 0 0 270.354 0.755 40 0 CCABRN Cc1ccc(CN(CC(=O)N(C)C)S(C)(=O)=O)cc1 ZINC000225778344 352013861 /nfs/dbraw/zinc/01/38/61/352013861.db2.gz DOOUWTARTOPFKB-UHFFFAOYSA-N 0 0 284.381 0.845 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)NC1CCCCC1 ZINC000225961710 352018751 /nfs/dbraw/zinc/01/87/51/352018751.db2.gz HQMYTQUTZJTPPB-UHFFFAOYSA-N 0 0 277.390 0.174 40 0 CCABRN NC(=O)COc1cccc(-c2nn3cnnc3s2)c1 ZINC000226298167 352022743 /nfs/dbraw/zinc/02/27/43/352022743.db2.gz HHTYABTYPADDPQ-UHFFFAOYSA-N 0 0 275.293 0.717 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccoc2)Cc2cncn21 ZINC000247942839 352427553 /nfs/dbraw/zinc/42/75/53/352427553.db2.gz JAWJJQPFMRIRDB-NSHDSACASA-N 0 0 274.280 0.419 40 0 CCABRN COCc1cncc2c1CCN(CC(=O)N(C)C)C2 ZINC000248036262 352430209 /nfs/dbraw/zinc/43/02/09/352430209.db2.gz UUHLPQYLQGTFKM-UHFFFAOYSA-N 0 0 263.341 0.674 40 0 CCABRN COC[C@H]1CN(C(=O)c2cnn(C)c2)Cc2cncn21 ZINC000248152254 352432844 /nfs/dbraw/zinc/43/28/44/352432844.db2.gz ULLPPOKXWHVZRR-GFCCVEGCSA-N 0 0 275.312 0.460 40 0 CCABRN CC(=O)N1C[C@@H]2COCCN2C2(CN(C3CCC3)C2)C1 ZINC000604381010 363191088 /nfs/dbraw/zinc/19/10/88/363191088.db2.gz BBTUEFTXCDWVHE-CQSZACIVSA-N 0 0 279.384 0.156 40 0 biogenic,in-vitro CCABRN CCCC(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C ZINC000306136438 354172920 /nfs/dbraw/zinc/17/29/20/354172920.db2.gz PTJVZSKJAXGGAQ-LBPRGKRZSA-N 0 0 298.383 0.509 40 0 CCABRN O=C1N=CNN2CC(I)=C[C@H]12 ZINC000329007616 354251459 /nfs/dbraw/zinc/25/14/59/354251459.db2.gz LLSYTJDXJMSDMU-RXMQYKEDSA-N 0 0 263.038 0.063 40 0 CCABRN Cn1ncc2c1ncn(C[C@H](O)C(F)(F)F)c2=O ZINC000330367144 354331805 /nfs/dbraw/zinc/33/18/05/354331805.db2.gz OADYQHYDWBOJMK-LURJTMIESA-N 0 0 262.191 0.053 40 0 CCABRN COc1nccc(NC(=O)N2CCO[C@H]([C@H](C)O)C2)n1 ZINC000333858991 354805701 /nfs/dbraw/zinc/80/57/01/354805701.db2.gz YYHOFYYTMQIDGR-IUCAKERBSA-N 0 0 282.300 0.099 40 0 CCABRN O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(C2CC2)[nH+]1 ZINC000328967591 202133823 /nfs/dbraw/zinc/13/38/23/202133823.db2.gz CVYZFNYURPHVKA-SNVBAGLBSA-N 0 0 292.339 0.285 40 0 CCABRN C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 ZINC000575405470 359043909 /nfs/dbraw/zinc/04/39/09/359043909.db2.gz SRIOIFQMWGQMGN-OASPWFOLSA-N 0 0 288.351 0.701 40 0 CCABRN CO[C@H]1CN(C(=O)Cc2ccc(C)cn2)C[C@H]1CC(N)=O ZINC000585276241 359258593 /nfs/dbraw/zinc/25/85/93/359258593.db2.gz FATZBKANRXLWFI-YPMHNXCESA-N 0 0 291.351 0.281 40 0 CCABRN Cc1cccc(C(=O)N2Cc3ccnn3CC[C@@H]2CO)n1 ZINC000585096960 359248183 /nfs/dbraw/zinc/24/81/83/359248183.db2.gz GAANHHJLLMXXDW-CYBMUJFWSA-N 0 0 286.335 0.994 40 0 CCABRN COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@H]2C ZINC000585097276 359248363 /nfs/dbraw/zinc/24/83/63/359248363.db2.gz JNKWAXHSOBNBDQ-VIFPVBQESA-N 0 0 262.317 0.724 40 0 CCABRN Cc1ncnc2c1CCN(C(=O)C1CC(O)C1)CC2 ZINC000585110526 359250319 /nfs/dbraw/zinc/25/03/19/359250319.db2.gz BUHBVFMVSGFSRD-UHFFFAOYSA-N 0 0 261.325 0.483 40 0 CCABRN COc1ncnc2c1CCN(C(=O)C1(F)CC1)CC2 ZINC000585110510 359250486 /nfs/dbraw/zinc/25/04/86/359250486.db2.gz UFTPLADIGYCXGD-UHFFFAOYSA-N 0 0 265.288 0.915 40 0 CCABRN CCCS(=O)(=O)N1CCC[C@@](O)(CCC(=O)NC)C1 ZINC000585275603 359256038 /nfs/dbraw/zinc/25/60/38/359256038.db2.gz HCYQYJFBBNKTAH-GFCCVEGCSA-N 0 0 292.401 0.079 40 0 CCABRN CO[C@H]1CN(C(=O)CCCn2cccn2)C[C@@H]1CC(N)=O ZINC000585275748 359257686 /nfs/dbraw/zinc/25/76/86/359257686.db2.gz ADRBLLCIMRIZHV-RYUDHWBXSA-N 0 0 294.355 0.012 40 0 CCABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1cccnc1C ZINC000585277214 359257861 /nfs/dbraw/zinc/25/78/61/359257861.db2.gz LBJKQYRXTOGUMR-HNNXBMFYSA-N 0 0 291.351 0.887 40 0 CCABRN CCN(C(=O)c1ccc(F)c(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585286580 359261021 /nfs/dbraw/zinc/26/10/21/359261021.db2.gz MFLUSJYIUSIVMO-MCIONIFRSA-N 0 0 297.326 0.717 40 0 CCABRN CCCN(Cc1cc(C)on1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291620 359263727 /nfs/dbraw/zinc/26/37/27/359263727.db2.gz QTVLTKGFTVHNPU-UPJWGTAASA-N 0 0 270.329 0.316 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cc(C)oc2C)[C@@H]2CCO[C@@H]21 ZINC000108526812 283452254 /nfs/dbraw/zinc/45/22/54/283452254.db2.gz SBQUDIGTPJSFJX-YNEHKIRRSA-N 0 0 292.335 0.872 40 0 CCABRN O=C(NCCc1ccccn1)C(=O)NC[C@H]1CCCO1 ZINC000298088545 200330360 /nfs/dbraw/zinc/33/03/60/200330360.db2.gz GPFQNPOMOLLDIZ-GFCCVEGCSA-N 0 0 277.324 0.036 40 0 CCABRN COC(=O)C1=CC[C@@H]2C[C@@H](C(=O)OC)N(C(C)=O)[C@H]2O1 ZINC000003846728 283745383 /nfs/dbraw/zinc/74/53/83/283745383.db2.gz RXOAEHJYRWQEFZ-YWVKMMECSA-N 0 0 283.280 0.200 40 0 CCABRN COC[C@H]1CCS(=O)(=O)C12CN(Cc1cccnc1)C2 ZINC000247901120 189942197 /nfs/dbraw/zinc/94/21/97/189942197.db2.gz VZPQBMDLEPHLRY-CYBMUJFWSA-N 0 0 296.392 0.717 40 0 CCABRN CC(C)n1nccc1CNc1cc(C(N)=O)n(C)n1 ZINC000256053761 190004771 /nfs/dbraw/zinc/00/47/71/190004771.db2.gz SSKXTOXQJKCJOP-UHFFFAOYSA-N 0 0 262.317 0.909 40 0 CCABRN O=c1c(=CNc2ccc(F)cc2)sc2ncnn12 ZINC000256055676 190005579 /nfs/dbraw/zinc/00/55/79/190005579.db2.gz PHQIXXWNHJEBID-UITAMQMPSA-N 0 0 262.269 0.859 40 0 CCABRN Cc1nc2ccccn2c1CC(=O)N[C@@H]1CCCNC1=O ZINC000257206745 190011749 /nfs/dbraw/zinc/01/17/49/190011749.db2.gz BETKPQIUNSONJC-LLVKDONJSA-N 0 0 286.335 0.580 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)CN2CCCCCC2=O)[C@H]1O ZINC000257208008 190011920 /nfs/dbraw/zinc/01/19/20/190011920.db2.gz BKHAHTNTEAPOIB-LALPHHSUSA-N 0 0 298.383 0.434 40 0 CCABRN O=c1cc(C[C@@H]2COCCN(c3ccncn3)C2)nc[nH]1 ZINC000257218273 190013989 /nfs/dbraw/zinc/01/39/89/190013989.db2.gz DCMAZUNFFLPZRQ-NSHDSACASA-N 0 0 287.323 0.668 40 0 CCABRN CC(=O)N1CCNC[C@H]1C(=O)NCCc1ccccc1 ZINC000257232080 190017168 /nfs/dbraw/zinc/01/71/68/190017168.db2.gz GJINAZUUKZQIHK-AWEZNQCLSA-N 0 0 275.352 0.166 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)c2cc(C(C)(C)C)n[nH]2)C[C@H]1O ZINC000257226412 190015268 /nfs/dbraw/zinc/01/52/68/190015268.db2.gz FKNXFAYVVVIVOI-GHMZBOCLSA-N 0 0 294.355 0.029 40 0 CCABRN O=C(c1ccsc1)N1CC[C@](O)(CN2CCOCC2)C1 ZINC000257239899 190017492 /nfs/dbraw/zinc/01/74/92/190017492.db2.gz HRHGMJPBGCWYOM-AWEZNQCLSA-N 0 0 296.392 0.657 40 0 CCABRN Cn1cc(CCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cn1 ZINC000257239852 190017974 /nfs/dbraw/zinc/01/79/74/190017974.db2.gz HRBPNXWSXOIBJQ-ZFWWWQNUSA-N 0 0 293.367 0.495 40 0 CCABRN COCc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cc1 ZINC000257237611 190018175 /nfs/dbraw/zinc/01/81/75/190018175.db2.gz HHGYXTILRGZRTA-JHJVBQTASA-N 0 0 265.309 0.447 40 0 CCABRN CCn1nc(NC(=O)[C@@]2(C)CN(C)CCO2)cc1C ZINC000257246784 190019271 /nfs/dbraw/zinc/01/92/71/190019271.db2.gz IVVHIFZMTNMNGW-CYBMUJFWSA-N 0 0 266.345 0.871 40 0 CCABRN COCC(=O)N1CCO[C@H](Cc2cccnc2)C1 ZINC000257264392 190022843 /nfs/dbraw/zinc/02/28/43/190022843.db2.gz LUDWBJDARYMRLM-GFCCVEGCSA-N 0 0 250.298 0.498 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)CCn2nccc2C)[C@H]1O ZINC000257266773 190023474 /nfs/dbraw/zinc/02/34/74/190023474.db2.gz MEMLLWZHPXGIOE-UMVBOHGHSA-N 0 0 295.383 0.968 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ncccn2)[C@H]1O ZINC000257270278 190023732 /nfs/dbraw/zinc/02/37/32/190023732.db2.gz MTMXVMOWAKWKNH-IJLUTSLNSA-N 0 0 279.340 0.867 40 0 CCABRN O=C(c1ccc2n[nH]nc2c1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257269801 190023777 /nfs/dbraw/zinc/02/37/77/190023777.db2.gz MRKJYEJWLXBZDA-ZDUSSCGKSA-N 0 0 298.306 0.895 40 0 CCABRN Cc1ccccc1OCC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257255362 190021071 /nfs/dbraw/zinc/02/10/71/190021071.db2.gz KHDWJHNHXSAKBQ-LALPHHSUSA-N 0 0 279.336 0.764 40 0 CCABRN CC(=O)N[C@@H]1CN(C(=O)/C=C/c2ccccc2)C[C@H]1O ZINC000257263771 190022015 /nfs/dbraw/zinc/02/20/15/190022015.db2.gz LRIZDEMPVKSRJY-GODNBWANSA-N 0 0 274.320 0.408 40 0 CCABRN COCC(=O)N1CCC(C)(c2ncc(C(N)=O)s2)CC1 ZINC000257279171 190025234 /nfs/dbraw/zinc/02/52/34/190025234.db2.gz OFIPEAUCEKXACV-UHFFFAOYSA-N 0 0 297.380 0.769 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)Cc3cnc[nH]3)CCO2)n1 ZINC000257273175 190024485 /nfs/dbraw/zinc/02/44/85/190024485.db2.gz NFNYAYLOSGEYQY-NSHDSACASA-N 0 0 275.312 0.584 40 0 CCABRN CO[C@@H]1CCC[C@@H](NC(=O)Cc2c(C)nn(C)c2C)[C@H]1O ZINC000257289457 190027717 /nfs/dbraw/zinc/02/77/17/190027717.db2.gz PYSKTUYQYBUPFL-UMVBOHGHSA-N 0 0 295.383 0.624 40 0 CCABRN Cc1c[nH]c([C@H]2CCN(S(=O)(=O)c3cn[nH]c3)C2)n1 ZINC000257308985 190031218 /nfs/dbraw/zinc/03/12/18/190031218.db2.gz TZAMCJQEBFIXNB-VIFPVBQESA-N 0 0 281.341 0.619 40 0 CCABRN Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c(O)c1 ZINC000257314969 190033072 /nfs/dbraw/zinc/03/30/72/190033072.db2.gz UZIBZLFYMWJLJC-NQBHXWOUSA-N 0 0 265.309 0.705 40 0 CCABRN Cc1cccnc1CN1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257319387 190033852 /nfs/dbraw/zinc/03/38/52/190033852.db2.gz VSFPKCDMKLRBOM-QWHCGFSZSA-N 0 0 261.325 0.479 40 0 CCABRN O=C(Cn1cccn1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257326911 190034761 /nfs/dbraw/zinc/03/47/61/190034761.db2.gz WZCJADVDQHANRS-LLVKDONJSA-N 0 0 261.285 0.206 40 0 CCABRN CCOCC(=O)N1CCOC[C@@H]1c1n[nH]cc1C ZINC000257337365 190036429 /nfs/dbraw/zinc/03/64/29/190036429.db2.gz YSMRCPFYLQUBAU-SNVBAGLBSA-N 0 0 253.302 0.655 40 0 CCABRN O=C1CCCN1C[C@@H]1CN(c2ncccn2)Cc2ccnn21 ZINC000253616751 296319892 /nfs/dbraw/zinc/31/98/92/296319892.db2.gz QUCGYXHZBIDENN-CYBMUJFWSA-N 0 0 298.350 0.857 40 0 CCABRN CC(C)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 ZINC000005977092 256800145 /nfs/dbraw/zinc/80/01/45/256800145.db2.gz RPZRMYNDFCYSMD-JTQLQIEISA-N 0 0 270.354 0.878 40 0 CCABRN CCO[C@@H]1CCN(S(=O)(=O)N(C)C)[C@H]2CCO[C@@H]21 ZINC000096218248 256825588 /nfs/dbraw/zinc/82/55/88/256825588.db2.gz QTMDVLWZURCNKM-AXFHLTTASA-N 0 0 278.374 0.061 40 0 CCABRN O=C(NC1CC1)[C@H]1C[C@@]12CCN(C(=O)c1ccno1)C2 ZINC000096227599 256828117 /nfs/dbraw/zinc/82/81/17/256828117.db2.gz OZYHXOLMPVICFU-QMTHXVAHSA-N 0 0 275.308 0.805 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(c3cnccn3)CC[C@H]21 ZINC000096249504 256834698 /nfs/dbraw/zinc/83/46/98/256834698.db2.gz LTYYUTHMUHTPBL-OLZOCXBDSA-N 0 0 276.340 0.693 40 0 CCABRN COCC[NH2+][C@@H](CC(=O)Nc1cc(C)ccc1O)C(=O)[O-] ZINC000010186462 388765908 /nfs/dbraw/zinc/76/59/08/388765908.db2.gz VFLIPJCDPQNXDM-NSHDSACASA-N 0 0 296.323 0.718 40 0 CCABRN CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O)O1 ZINC000015809711 388788843 /nfs/dbraw/zinc/78/88/43/388788843.db2.gz KEJGAYKWRDILTF-GRDBIXFFSA-N 0 0 260.286 0.375 40 0 in-vitro CCABRN CCOC(=O)[C@]12CCC[C@]1(O)NC(=O)c1cnccc12 ZINC000017126170 388790402 /nfs/dbraw/zinc/79/04/02/388790402.db2.gz MRCNQBHIPILJCE-ZIAGYGMSSA-N 0 0 276.292 0.498 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2ccccc2CN1C(C)=O ZINC000034411983 388835360 /nfs/dbraw/zinc/83/53/60/388835360.db2.gz NXSLBAAENZSPFI-UHFFFAOYSA-N 0 0 291.303 0.676 40 0 CCABRN CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](C)N(C)[C@H]1C ZINC000071255572 388957714 /nfs/dbraw/zinc/95/77/14/388957714.db2.gz LAYGCYSGPGGRFL-CKIJPRSSSA-N 0 0 285.340 0.637 40 0 CCABRN O=S(=O)(c1c[nH]cc(Cl)c1=S)N1CCNCC1 ZINC000072210786 388960508 /nfs/dbraw/zinc/96/05/08/388960508.db2.gz OEMNCSJPSSEGSY-UHFFFAOYSA-N 0 0 293.801 0.618 40 0 CCABRN CN1CCN(c2cc[nH+]cc2S(=O)(=O)[O-])CC1 ZINC000072210686 388960579 /nfs/dbraw/zinc/96/05/79/388960579.db2.gz DNFUEJVJLCENRE-UHFFFAOYSA-N 0 0 257.315 0.080 40 0 CCABRN NC(=O)CN1c2cc(Cl)ccc2C2=NCCN2C1=O ZINC000072373666 388961694 /nfs/dbraw/zinc/96/16/94/388961694.db2.gz SRXMQFGIBLNHEO-UHFFFAOYSA-N 0 0 278.699 0.828 40 0 CCABRN O=C(CN1[C@@H]2CC[C@H]1CC(=O)NC2)N1CCCCCC1 ZINC000072373434 388961826 /nfs/dbraw/zinc/96/18/26/388961826.db2.gz BALAHRUXLHTRHV-QWHCGFSZSA-N 0 0 279.384 0.742 40 0 CCABRN COc1cc(OC)c([C@H]2C[C@@]2([NH3+])C(=O)[O-])c(OC)c1 ZINC000062712904 388938482 /nfs/dbraw/zinc/93/84/82/388938482.db2.gz FEXGOERMPRYSLR-OQPBUACISA-N 0 0 267.281 0.982 40 0 CCABRN NC(=O)N1C[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C1 ZINC000096161790 389046276 /nfs/dbraw/zinc/04/62/76/389046276.db2.gz CEPCGWXQDKXVPF-AOOOYVTPSA-N 0 0 265.338 0.831 40 0 CCABRN O=C([C@@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1 ZINC000096184848 389048294 /nfs/dbraw/zinc/04/82/94/389048294.db2.gz SQSMXCXBAJTWOP-UPJWGTAASA-N 0 0 288.351 0.693 40 0 CCABRN CC(=O)N1[C@@H](Cn2cccn2)C[C@@H]2CN(C(N)=O)CC[C@@H]21 ZINC000096185714 389048460 /nfs/dbraw/zinc/04/84/60/389048460.db2.gz MNUYGFYONBTNKG-UPJWGTAASA-N 0 0 291.355 0.273 40 0 CCABRN Cn1cc(CN2CCn3cc(Cn4cccn4)nc3C2)cn1 ZINC000096197326 389050281 /nfs/dbraw/zinc/05/02/81/389050281.db2.gz OSMRVSBQQLLFQY-UHFFFAOYSA-N 0 0 297.366 0.877 40 0 CCABRN c1ncn(Cc2cnc3n2CCN([C@H]2CCOC2)C3)n1 ZINC000096201158 389051239 /nfs/dbraw/zinc/05/12/39/389051239.db2.gz OFCUNGYDYXABHM-NSHDSACASA-N 0 0 274.328 0.127 40 0 CCABRN Cc1cc(C(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)no1 ZINC000096201493 389051249 /nfs/dbraw/zinc/05/12/49/389051249.db2.gz TZYXWRHNNBVOBW-SNVBAGLBSA-N 0 0 293.323 0.493 40 0 CCABRN c1ncn(Cc2cnc3n2CCN(C[C@H]2CCOC2)C3)n1 ZINC000096201155 389051544 /nfs/dbraw/zinc/05/15/44/389051544.db2.gz CRVFACQQGUIVLQ-GFCCVEGCSA-N 0 0 288.355 0.375 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(C(=O)c1ccno1)CC2 ZINC000096201490 389051838 /nfs/dbraw/zinc/05/18/38/389051838.db2.gz JHATZJHYAXOLKS-SECBINFHSA-N 0 0 279.296 0.184 40 0 CCABRN O=C(c1cccnc1)N1C[C@@H]2[C@H](O)[C@H](F)C[C@@H]2C1 ZINC000096205728 389051860 /nfs/dbraw/zinc/05/18/60/389051860.db2.gz PLQSWTFZRGWKAQ-KXNHARMFSA-N 0 0 250.273 0.873 40 0 CCABRN Cc1nc([C@@H]2COCCN2S(=O)(=O)N(C)C)cs1 ZINC000096215971 389052702 /nfs/dbraw/zinc/05/27/02/389052702.db2.gz BMCYHMBUUXDTST-JTQLQIEISA-N 0 0 291.398 0.631 40 0 CCABRN CCS(=O)(=O)N1CC[C@]2(C[C@H](n3cnnc3)CO2)C1 ZINC000096219744 389054152 /nfs/dbraw/zinc/05/41/52/389054152.db2.gz YUJXBICQKZTQPO-QWRGUYRKSA-N 0 0 286.357 0.034 40 0 CCABRN O=C1CO[C@@]2(CN1)COCCN(Cc1cccs1)C2 ZINC000096241178 389055226 /nfs/dbraw/zinc/05/52/26/389055226.db2.gz JCWZPKDSYCQWTK-CYBMUJFWSA-N 0 0 282.365 0.466 40 0 CCABRN CN1C(=O)CO[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]21 ZINC000096246276 389056078 /nfs/dbraw/zinc/05/60/78/389056078.db2.gz IWKVTGJNAPVLQW-QWHCGFSZSA-N 0 0 289.335 0.438 40 0 CCABRN CC(C)Oc1ncnc2c1CCN(S(C)(=O)=O)CC2 ZINC000096255656 389057795 /nfs/dbraw/zinc/05/77/95/389057795.db2.gz HMJOVCGAQQAHQI-UHFFFAOYSA-N 0 0 285.369 0.624 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccccc1F ZINC000096521998 389064056 /nfs/dbraw/zinc/06/40/56/389064056.db2.gz AFIZOCBEPOXARI-MNOVXSKESA-N 0 0 262.302 0.655 40 0 CCABRN CN(C)S(=O)(=O)Cc1c(Br)cnn1C ZINC000096524430 389064193 /nfs/dbraw/zinc/06/41/93/389064193.db2.gz CZULXHFVEHBLSD-UHFFFAOYSA-N 0 0 282.163 0.574 40 0 CCABRN CCS(=O)(=O)C[C@]1(C(C)(C)C)OC[C@H](CO)O1 ZINC000096531895 389065217 /nfs/dbraw/zinc/06/52/17/389065217.db2.gz IXSFMRWOUUKAOH-ONGXEEELSA-N 0 0 266.359 0.571 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2ccccc2F)OC[C@@H](CO)O1 ZINC000096531701 389065501 /nfs/dbraw/zinc/06/55/01/389065501.db2.gz LVXDHBJWHDLWGL-BXKDBHETSA-N 0 0 290.312 0.431 40 0 CCABRN CC(C)(C)OC(=O)CN[C@@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000098181602 389070403 /nfs/dbraw/zinc/07/04/03/389070403.db2.gz AAIVPTPBNOYPFV-SNVBAGLBSA-N 0 0 272.345 0.467 40 0 CCABRN CCOC(=O)Cn1c(=O)n(CC(C)C)s/c1=N\C ZINC000103693362 389078686 /nfs/dbraw/zinc/07/86/86/389078686.db2.gz IUYOXOVTSLUKEC-BENRWUELSA-N 0 0 273.358 0.461 40 0 CCABRN CC(C)NC(=O)[C@@H]1CN(C(=O)N(C)C)CC12CCOCC2 ZINC000096052117 389043572 /nfs/dbraw/zinc/04/35/72/389043572.db2.gz FYUNMVJAMJLQMG-LBPRGKRZSA-N 0 0 297.399 0.921 40 0 CCABRN O=C(c1cccnc1)N1CCC2(CCNC2=O)CC1 ZINC000096157716 389045802 /nfs/dbraw/zinc/04/58/02/389045802.db2.gz KZDNTEADTXSQBU-UHFFFAOYSA-N 0 0 259.309 0.824 40 0 CCABRN CCS(=O)(=O)NCC(=O)N1CCc2cc(OC)ccc21 ZINC000121366985 389147959 /nfs/dbraw/zinc/14/79/59/389147959.db2.gz BZLYRABIJSGXMV-UHFFFAOYSA-N 0 0 298.364 0.524 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1([NH3+])CO ZINC000252515596 389265395 /nfs/dbraw/zinc/26/53/95/389265395.db2.gz MCLNCOFIIYRDIX-GMTAPVOTSA-N 0 0 275.757 0.540 40 0 CCABRN CC[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C ZINC000408998454 389377192 /nfs/dbraw/zinc/37/71/92/389377192.db2.gz LWZXHKWFRMWLFA-RKDXNWHRSA-N 0 0 287.360 0.670 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)c2ccco2)n1 ZINC000000557636 169667913 /nfs/dbraw/zinc/66/79/13/169667913.db2.gz LZDXIPPKURPRNQ-UHFFFAOYSA-N 0 0 266.286 0.413 40 0 CCABRN CCn1nnnc1NC(=O)c1cc(OC)cc(OC)c1 ZINC000000565678 169669438 /nfs/dbraw/zinc/66/94/38/169669438.db2.gz LWLGOOITXZGKQC-UHFFFAOYSA-N 0 0 277.284 0.963 40 0 CCABRN COCCN1CC[C@]2(CN(C(C)=O)CC(F)(F)C2)C1=O ZINC000585093430 390356743 /nfs/dbraw/zinc/35/67/43/390356743.db2.gz WCZUKSQFPUNMJJ-LBPRGKRZSA-N 0 0 290.310 0.739 40 0 CCABRN COC[C@H]1Cn2ccnc2CN(C(=O)c2ccnnc2)C1 ZINC000096086771 285469664 /nfs/dbraw/zinc/46/96/64/285469664.db2.gz RVLXYVGVZHHPER-NSHDSACASA-N 0 0 287.323 0.592 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(N3CCC[C@@H](O)C3)n2)C1 ZINC000072365033 134986551 /nfs/dbraw/zinc/98/65/51/134986551.db2.gz KKYNRGHBMUHKBK-CYBMUJFWSA-N 0 0 290.367 0.692 40 0 CCABRN CN(C)C(=O)[C@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1C ZINC000001624547 289016571 /nfs/dbraw/zinc/01/65/71/289016571.db2.gz SKZPUBHMDAOEGT-SECBINFHSA-N 0 0 296.323 0.259 40 0 CCABRN Cc1nccc([C@]2(C)CN(S(C)(=O)=O)CCO2)n1 ZINC000205674475 397431221 /nfs/dbraw/zinc/43/12/21/397431221.db2.gz REJKQMXOYSKRLJ-NSHDSACASA-N 0 0 271.342 0.292 40 0 CCABRN Cc1ccc(N2CCO[C@](C)(C(=O)N(C)C)C2)nn1 ZINC000072381131 292135774 /nfs/dbraw/zinc/13/57/74/292135774.db2.gz OLPSTCYCRGKMOW-ZDUSSCGKSA-N 0 0 264.329 0.469 40 0 CCABRN COc1cc2c(cc1/C=C1/NC(=O)N(C)C1=O)OCO2 ZINC000409193566 286252570 /nfs/dbraw/zinc/25/25/70/286252570.db2.gz GSAMDRAVGSSSRY-FPYGCLRLSA-N 0 0 276.248 0.946 40 0 CCABRN C[C@H]1C[C@](C)(O)C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O ZINC000004791850 170017558 /nfs/dbraw/zinc/01/75/58/170017558.db2.gz NFDQYBUVHVRNNY-DOKDZLDGSA-N 0 0 297.351 0.156 40 0 CCABRN Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=S ZINC000004880279 170035683 /nfs/dbraw/zinc/03/56/83/170035683.db2.gz AVKSPBJBGGHUMW-BIIVOSGPSA-N 0 0 258.299 0.267 40 0 CCABRN CC(C)C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000005274045 170081518 /nfs/dbraw/zinc/08/15/18/170081518.db2.gz AUEJLPRZGVVDNU-CHWSQXEVSA-N 0 0 294.351 0.878 40 0 endogenous,in-man CCABRN Cc1nc2ccccc2n1CC(=O)N1CCNC1=O ZINC000005627755 170121637 /nfs/dbraw/zinc/12/16/37/170121637.db2.gz TZBGBPICMKXENU-UHFFFAOYSA-N 0 0 258.281 0.897 40 0 CCABRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005662798 170124903 /nfs/dbraw/zinc/12/49/03/170124903.db2.gz MUFXDFWAJSPHIQ-ICCXJUOJSA-N 0 0 294.351 0.878 40 0 endogenous,in-man CCABRN CSC(=S)N1CC(=O)N(C(=S)SC)CC1=O ZINC000005707027 170131148 /nfs/dbraw/zinc/13/11/48/170131148.db2.gz OLOUVDGKWZIXDG-UHFFFAOYSA-N 0 0 294.448 0.953 40 0 CCABRN Cc1cc(SCC(=O)N2CCN(C)CC2)[nH]c(=S)n1 ZINC000005926356 170156570 /nfs/dbraw/zinc/15/65/70/170156570.db2.gz PQVMCUZBUBPMLB-UHFFFAOYSA-N 0 0 298.437 0.940 40 0 CCABRN CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N1O[C@@]13C(=O)O2 ZINC000005963969 170163676 /nfs/dbraw/zinc/16/36/76/170163676.db2.gz IBWARBOFSUICEE-SLHBNPHZSA-N 0 0 259.283 0.005 40 0 CCABRN C[C@H]1CN(C(=O)[C@@H]2CCCO2)CCN1C(=O)[C@@H]1CCCO1 ZINC000006268213 170187057 /nfs/dbraw/zinc/18/70/57/170187057.db2.gz UEBBWVYZXXJFEZ-AVGNSLFASA-N 0 0 296.367 0.404 40 0 CCABRN CC(C)OCCCNC(=O)C(=O)NCc1ccncc1 ZINC000006328091 170191774 /nfs/dbraw/zinc/19/17/74/170191774.db2.gz NGWULPPZVKICDW-UHFFFAOYSA-N 0 0 279.340 0.629 40 0 CCABRN COCCNS(=O)(=O)c1cc(C(N)=O)sc1C ZINC000006679951 170225991 /nfs/dbraw/zinc/22/59/91/170225991.db2.gz FZMXSLXZTJFOEG-UHFFFAOYSA-N 0 0 278.355 0.080 40 0 CCABRN Cc1ccc(NC(=O)C=c2c(=O)[nH]c3ncnn32)cc1 ZINC000009287436 170370017 /nfs/dbraw/zinc/37/00/17/170370017.db2.gz OQOBQXHUFMHEQU-UXBLZVDNSA-N 0 0 269.264 0.276 40 0 CCABRN COCCNC(=O)C(=O)NCc1ccccc1Cl ZINC000009911447 170389944 /nfs/dbraw/zinc/38/99/44/170389944.db2.gz PQPUSHZQMIBPSY-UHFFFAOYSA-N 0 0 270.716 0.719 40 0 CCABRN C[C@H](Cn1nnc2ccccc21)NC(=O)c1ccc(=O)[nH]n1 ZINC000012183203 170472405 /nfs/dbraw/zinc/47/24/05/170472405.db2.gz KVROJRYMKLIZCR-SECBINFHSA-N 0 0 298.306 0.333 40 0 CCABRN C[C@@H](Cn1cncn1)NC(=O)c1cnc2ccccn2c1=O ZINC000019457964 170803934 /nfs/dbraw/zinc/80/39/34/170803934.db2.gz KXLMGHTVIXJGIJ-JTQLQIEISA-N 0 0 298.306 0.105 40 0 CCABRN O=c1[nH]c2ccc(S(=O)(=O)NC3CC3)cc2o1 ZINC000019936337 170933693 /nfs/dbraw/zinc/93/36/93/170933693.db2.gz FPWLDOFWIYKUOW-UHFFFAOYSA-N 0 0 254.267 0.562 40 0 CCABRN CCOC(=O)C1CCN(C(=O)c2nonc2N)CC1 ZINC000021455815 171303920 /nfs/dbraw/zinc/30/39/20/171303920.db2.gz GAJWSQBEYITKEL-UHFFFAOYSA-N 0 0 268.273 0.067 40 0 CCABRN COc1c[nH]c(CN2CCN(C(C)=O)CC2)cc1=O ZINC000026423568 171483376 /nfs/dbraw/zinc/48/33/76/171483376.db2.gz NVYCEDDONSUTQQ-UHFFFAOYSA-N 0 0 265.313 0.048 40 0 CCABRN C[C@H]1CC[N@H+](CCNC(=O)c2ccc(C(=O)[O-])nc2)C1 ZINC000653293167 412282854 /nfs/dbraw/zinc/28/28/54/412282854.db2.gz LKENIBXMINPCTI-JTQLQIEISA-N 0 0 277.324 0.851 40 0 CCABRN COC(=O)c1cnc2c(c1)CC[N@@H+](CC(=O)[O-])C2 ZINC000035270092 172091601 /nfs/dbraw/zinc/09/16/01/172091601.db2.gz FXHOVLJWBZYEEP-UHFFFAOYSA-N 0 0 250.254 0.311 40 0 CCABRN COc1ccc(S(=O)(=O)NN)cc1Br ZINC000035431075 172199858 /nfs/dbraw/zinc/19/98/58/172199858.db2.gz XUQBBBAEGLOSHO-UHFFFAOYSA-N 0 0 281.131 0.610 40 0 CCABRN O=C1C[C@H](N2CCOCC2)C(=O)N1c1cccc(F)c1 ZINC000036634106 172643202 /nfs/dbraw/zinc/64/32/02/172643202.db2.gz YPEOUTGZURXHED-LBPRGKRZSA-N 0 0 278.283 0.790 40 0 CCABRN CCCOC(=S)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040166718 174198396 /nfs/dbraw/zinc/19/83/96/174198396.db2.gz ZXTVWJHNFVUSHI-QMMMGPOBSA-N 0 0 251.373 0.722 40 0 CCABRN CC(C)(C)NC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000040167494 174198778 /nfs/dbraw/zinc/19/87/78/174198778.db2.gz NVSCNKFUNNQCBE-SSDOTTSWSA-N 0 0 250.389 0.436 40 0 CCABRN Cc1ccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000040168938 174199878 /nfs/dbraw/zinc/19/98/78/174199878.db2.gz LLVHDJUZYZEJJB-QWRGUYRKSA-N 0 0 266.322 0.690 40 0 CCABRN COC(=O)c1cncc([C@@H]2C[C@H](C(=O)OC)ON2C)c1 ZINC000044136482 175146179 /nfs/dbraw/zinc/14/61/79/175146179.db2.gz HFYIQESXTHEYPA-WDEREUQCSA-N 0 0 280.280 0.718 40 0 in-vitro CCABRN COCCNC(=O)c1cccc(CN2CCOCC2)c1 ZINC000044845171 175264571 /nfs/dbraw/zinc/26/45/71/175264571.db2.gz PXKRMNUXNWSRNR-UHFFFAOYSA-N 0 0 278.352 0.895 40 0 CCABRN O=S1(=O)CC[C@H](NC(=S)NCCc2ccccc2)C1 ZINC000054297238 175557030 /nfs/dbraw/zinc/55/70/30/175557030.db2.gz WCGFYXBFOPEDLC-LBPRGKRZSA-N 0 0 298.433 0.880 40 0 CCABRN OCCc1cc(CC2(NCc3ccco3)COC2)no1 ZINC000067897753 175801068 /nfs/dbraw/zinc/80/10/68/175801068.db2.gz DNQFRQGCXFLKPZ-UHFFFAOYSA-N 0 0 278.308 0.904 40 0 biogenic,in-vitro CCABRN Cc1c(CNS(=O)(=O)c2cnn(C(C)C)c2)cnn1C ZINC000072239164 176347135 /nfs/dbraw/zinc/34/71/35/176347135.db2.gz BGKPBPFXPGZISY-UHFFFAOYSA-N 0 0 297.384 0.984 40 0 CCABRN Cc1c[nH]nc1[C@@H]1CCCN1C(=O)CN1CCOCC1 ZINC000072364161 176379064 /nfs/dbraw/zinc/37/90/64/176379064.db2.gz UFYGTANJJFFGSY-LBPRGKRZSA-N 0 0 278.356 0.714 40 0 CCABRN CC(=O)N1CCC(c2nc(C)cc(NCC(N)=O)n2)CC1 ZINC000072365045 176380249 /nfs/dbraw/zinc/38/02/49/176380249.db2.gz YRXYQYRDKKCPBA-UHFFFAOYSA-N 0 0 291.355 0.408 40 0 CCABRN CC(=O)N1CCNC[C@@H]1c1cccc(C(=O)N(C)C)c1 ZINC000072366072 176381008 /nfs/dbraw/zinc/38/10/08/176381008.db2.gz IGCLWUJBQLSSOA-CQSZACIVSA-N 0 0 275.352 0.881 40 0 CCABRN NC(=O)CN1CCC[C@H](c2nccnc2-n2ccnc2)C1 ZINC000072367825 176382552 /nfs/dbraw/zinc/38/25/52/176382552.db2.gz FUHVQDTZMNHIJQ-NSHDSACASA-N 0 0 286.339 0.327 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)N1CCCCC1 ZINC000072373587 176384527 /nfs/dbraw/zinc/38/45/27/176384527.db2.gz QXNWCFJTDXSHCR-UHFFFAOYSA-N 0 0 260.297 0.509 40 0 CCABRN Cc1cc2c(o1)c1cnn(CCC(N)=O)c(=O)c1n2C ZINC000072373653 176384986 /nfs/dbraw/zinc/38/49/86/176384986.db2.gz BIIQTLFAJSIVLK-UHFFFAOYSA-N 0 0 274.280 0.665 40 0 CCABRN C[C@@]1(C(N)=O)CN(C(=O)COc2cccc(F)c2)CCO1 ZINC000072379734 176386887 /nfs/dbraw/zinc/38/68/87/176386887.db2.gz MYQBBJPZJCVSPB-AWEZNQCLSA-N 0 0 296.298 0.307 40 0 CCABRN CC(=O)N1CCO[C@H](c2nn(C)c3ncccc23)C1 ZINC000072380982 176387376 /nfs/dbraw/zinc/38/73/76/176387376.db2.gz QEOZIBKBIRHOCK-NSHDSACASA-N 0 0 260.297 0.888 40 0 CCABRN CNC(=O)c1nccnc1C[C@H]1CCCN(C(C)=O)C1 ZINC000072381113 176387489 /nfs/dbraw/zinc/38/74/89/176387489.db2.gz CNFKFTBYRNIVGU-LLVKDONJSA-N 0 0 276.340 0.637 40 0 CCABRN CC(=O)N1CCC[C@@H](c2cc(CCO)n(C)n2)C1 ZINC000072382179 176387940 /nfs/dbraw/zinc/38/79/40/176387940.db2.gz FFQZYXADASSTIE-LLVKDONJSA-N 0 0 251.330 0.681 40 0 CCABRN NC(=O)CN1CCC[C@H]1c1ccnc(Nc2cnccn2)n1 ZINC000072383080 176388384 /nfs/dbraw/zinc/38/83/84/176388384.db2.gz YYWMISYFFVMIOR-NSHDSACASA-N 0 0 299.338 0.632 40 0 CCABRN Cn1nc(C2CN(C(=O)c3ccncc3)C2)c2nccnc21 ZINC000072385245 176389446 /nfs/dbraw/zinc/38/94/46/176389446.db2.gz JTVBZQYOXFOGKM-UHFFFAOYSA-N 0 0 294.318 0.998 40 0 CCABRN CC(=O)N1CCC[C@@H]1c1nccnc1NCCO ZINC000072386579 176392256 /nfs/dbraw/zinc/39/22/56/176392256.db2.gz ZNAPVKCKDCAOEY-SNVBAGLBSA-N 0 0 250.302 0.564 40 0 CCABRN CN(C)c1nc([C@H]2CCN(C(=O)C3CC3)C2)cc(=O)[nH]1 ZINC000072395201 176394323 /nfs/dbraw/zinc/39/43/23/176394323.db2.gz NTJCMGVCNVYZDM-JTQLQIEISA-N 0 0 276.340 0.562 40 0 CCABRN Cc1cccc(CN2CCN3C(=O)N(C)C[C@H]3C2)n1 ZINC000077266845 177247249 /nfs/dbraw/zinc/24/72/49/177247249.db2.gz NGZXPSSCKPHOOL-ZDUSSCGKSA-N 0 0 260.341 0.942 40 0 biogenic,in-vitro CCABRN Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(=O)[nH]2)cc1 ZINC000016310457 544418259 /nfs/dbraw/zinc/41/82/59/544418259.db2.gz JLVPTWCTZWNBAP-UHFFFAOYSA-N 0 0 281.293 0.585 40 0 CCABRN CC(=O)N1CCC(n2nnc3ccccc3c2=O)CC1 ZINC000072347161 276959380 /nfs/dbraw/zinc/95/93/80/276959380.db2.gz DBRZVEJTOJVNFJ-UHFFFAOYSA-N 0 0 272.308 0.975 40 0 CCABRN COC(=O)c1cc(C)c(C)c2c1NC(=O)CNC2=O ZINC000001616590 277150222 /nfs/dbraw/zinc/15/02/22/277150222.db2.gz JEVLPIHAPDZCGT-UHFFFAOYSA-N 0 0 262.265 0.772 40 0 CCABRN CC(C)N1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]21 ZINC000067897203 277576396 /nfs/dbraw/zinc/57/63/96/277576396.db2.gz WPJSZGRCQBCVNY-MNOVXSKESA-N 0 0 264.329 0.230 40 0 biogenic,in-vitro CCABRN CC(C)NC(=O)[C@H]1CN(C(=O)N(C)C)CC12CCOCC2 ZINC000096052118 279601139 /nfs/dbraw/zinc/60/11/39/279601139.db2.gz FYUNMVJAMJLQMG-GFCCVEGCSA-N 0 0 297.399 0.921 40 0 CCABRN NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1N ZINC000001238603 279612091 /nfs/dbraw/zinc/61/20/91/279612091.db2.gz CBFRBYOEMFXFEG-UHFFFAOYSA-N 0 0 287.201 0.847 40 0 CCABRN O=C1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]2N1CC1CC1 ZINC000096081593 280267088 /nfs/dbraw/zinc/26/70/88/280267088.db2.gz IBXDDOXMHUCDMK-VXGBXAGGSA-N 0 0 292.314 0.442 40 0 CCABRN CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)O1 ZINC000002083268 281415705 /nfs/dbraw/zinc/41/57/05/281415705.db2.gz KEJGAYKWRDILTF-WLRJLXCNSA-N 0 0 260.286 0.375 40 0 CCABRN CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1 ZINC000003881600 281416440 /nfs/dbraw/zinc/41/64/40/281416440.db2.gz KEJGAYKWRDILTF-CHHOWFRJSA-N 0 0 260.286 0.375 40 0 CCABRN Cn1cccc1C(=O)N1CC[C@@H]([NH+](C)C)C[C@@H]1C(=O)[O-] ZINC000096068944 289317247 /nfs/dbraw/zinc/31/72/47/289317247.db2.gz IRICEMHQXNCVOQ-ZYHUDNBSSA-N 0 0 279.340 0.645 40 0 CCABRN CNC(=O)CCCN(c1ccccc1)S(C)(=O)=O ZINC000408622207 290381087 /nfs/dbraw/zinc/38/10/87/290381087.db2.gz BINYVSGCYGIHDD-UHFFFAOYSA-N 0 0 270.354 0.979 40 0 CCABRN Cn1cc(-c2ncnc3c2CCN(C(N)=O)CC3)cn1 ZINC000096083965 294195956 /nfs/dbraw/zinc/19/59/56/294195956.db2.gz SKMHSUIIEPSKSU-UHFFFAOYSA-N 0 0 272.312 0.356 40 0 CCABRN C[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000016789919 300382681 /nfs/dbraw/zinc/38/26/81/300382681.db2.gz MPMQPTGUEQHLLA-GXSJLCMTSA-N 0 0 274.363 0.893 40 0 CCABRN O=C([O-])COc1cccc(C[NH2+]CCN2CCOCC2)c1 ZINC000062718590 327915548 /nfs/dbraw/zinc/91/55/48/327915548.db2.gz GESCMUPGKLTIFG-UHFFFAOYSA-N 0 0 294.351 0.572 40 0 CCABRN C[C@H]1NCCn2cc(C(=O)N3CC(F)(F)C3)nc21 ZINC000306123375 328424248 /nfs/dbraw/zinc/42/42/48/328424248.db2.gz ALRGOSJSWGGPJC-SSDOTTSWSA-N 0 0 256.256 0.638 40 0 CCABRN CNC(=O)[C@@H]1CN(Cc2nccn2C)CCN1C(C)C ZINC000248159731 334296149 /nfs/dbraw/zinc/29/61/49/334296149.db2.gz XBLOUFBGQWUKEY-LBPRGKRZSA-N 0 0 279.388 0.061 40 0 CCABRN CCOC(=O)[C@@H]1C=c2ccc(Br)nc2=N1 ZINC000329066582 521093784 /nfs/dbraw/zinc/09/37/84/521093784.db2.gz YBHQRMUGIUBISD-ZETCQYMHSA-N 0 0 269.098 0.190 40 0 CCABRN Cc1cc(NC(=S)N[C@@]2(C)CCS(=O)(=O)C2)no1 ZINC000575422695 545102315 /nfs/dbraw/zinc/10/23/15/545102315.db2.gz BVKMKHLQPMZUIC-JTQLQIEISA-N 0 0 289.382 0.847 40 0 CCABRN CCNc1cc(-c2ccncc2)nc(NCCO)n1 ZINC000329059491 528006349 /nfs/dbraw/zinc/00/63/49/528006349.db2.gz WGUFSDWQFMIAIN-UHFFFAOYSA-N 0 0 259.313 0.218 40 0 CCABRN CCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C ZINC000408708060 528008295 /nfs/dbraw/zinc/00/82/95/528008295.db2.gz GNOKYIQNVALLQH-UHFFFAOYSA-N 0 0 277.324 0.899 40 0 CCABRN CCn1ncc(I)c1CO ZINC000685936387 567103348 /nfs/dbraw/zinc/10/33/48/567103348.db2.gz VFBVSHQADUQGGO-UHFFFAOYSA-N 0 0 252.055 1.000 40 0 CCABRN Cn1cc2c(n1)[C@@H](CNC(=O)c1cccn1C)OCC2 ZINC000096044272 185071464 /nfs/dbraw/zinc/07/14/64/185071464.db2.gz VNMKOGZBBCXFBI-GFCCVEGCSA-N 0 0 274.324 0.802 40 0 CCABRN CN(C)C(=O)N1CCc2c(nnn2C)[C@@H]1COCC1CC1 ZINC000096045300 185071830 /nfs/dbraw/zinc/07/18/30/185071830.db2.gz UHYWMTNRXNCSFA-LBPRGKRZSA-N 0 0 293.371 0.823 40 0 CCABRN Cc1noc([C@@H]2C[C@H]3CN(S(C)(=O)=O)C[C@H]3O2)n1 ZINC000096045807 185071949 /nfs/dbraw/zinc/07/19/49/185071949.db2.gz QZUZFVORCUVCPV-XHNCKOQMSA-N 0 0 273.314 0.099 40 0 CCABRN CCN1CCC2(CCN(C(=O)c3cnccn3)CC2)C1=O ZINC000096046750 185072062 /nfs/dbraw/zinc/07/20/62/185072062.db2.gz TYBPZZPAPXWCPS-UHFFFAOYSA-N 0 0 288.351 0.951 40 0 CCABRN O=C(c1ccoc1)N1C[C@@H]2C(=O)N(c3cncnc3)C[C@@H]2C1 ZINC000096053654 185074202 /nfs/dbraw/zinc/07/42/02/185074202.db2.gz QVIAXWOKTLMBJK-AAEUAGOBSA-N 0 0 298.302 0.805 40 0 CCABRN CCc1ncnc2c1CCN(S(=O)(=O)CC)CC2 ZINC000096058616 185079152 /nfs/dbraw/zinc/07/91/52/185079152.db2.gz MEUVYJJEQHCGFX-UHFFFAOYSA-N 0 0 269.370 0.789 40 0 CCABRN CCn1ncc2c1[C@@H](COC)CN(S(=O)(=O)C1CC1)C2 ZINC000096060172 185080105 /nfs/dbraw/zinc/08/01/05/185080105.db2.gz FNTLKMYTPZCODY-LLVKDONJSA-N 0 0 299.396 0.941 40 0 CCABRN COCC(=O)N1CCn2c(Cn3cccn3)cnc2[C@@H]1C ZINC000096062075 185082347 /nfs/dbraw/zinc/08/23/47/185082347.db2.gz FYZADISRNVKXGF-NSHDSACASA-N 0 0 289.339 0.678 40 0 CCABRN COC[C@H]1CN(C(=O)C2CCOCC2)Cc2nnn(C)c21 ZINC000096060650 185082814 /nfs/dbraw/zinc/08/28/14/185082814.db2.gz QAVGLDQKYMSVBB-LLVKDONJSA-N 0 0 294.355 0.314 40 0 CCABRN CCOCC(=O)N1CC[C@@]2(CCN2c2ncccn2)C1 ZINC000096076144 185088934 /nfs/dbraw/zinc/08/89/34/185088934.db2.gz JJJLZIWTIZZWRD-CQSZACIVSA-N 0 0 276.340 0.694 40 0 CCABRN CC(C)CN1C(=O)CO[C@@H]2CN(c3nncs3)C[C@H]21 ZINC000096081566 185090637 /nfs/dbraw/zinc/09/06/37/185090637.db2.gz IFFAUMBVRFPNRR-NXEZZACHSA-N 0 0 282.369 0.610 40 0 CCABRN O=C(c1ccsc1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107060 185099735 /nfs/dbraw/zinc/09/97/35/185099735.db2.gz ZIYHCBZULJMTKE-MNOVXSKESA-N 0 0 280.349 0.725 40 0 CCABRN O=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2c1ncccn1 ZINC000096110727 185101094 /nfs/dbraw/zinc/10/10/94/185101094.db2.gz IBGJHNCCIOZFTI-NEPJUHHUSA-N 0 0 294.380 0.622 40 0 CCABRN CN(C)C(=O)N1C[C@@H]2COC[C@]2(c2nnc(C3CC3)o2)C1 ZINC000096110125 185101297 /nfs/dbraw/zinc/10/12/97/185101297.db2.gz HOGHUJZYKPWKOM-QMTHXVAHSA-N 0 0 292.339 0.828 40 0 CCABRN CCS(=O)(=O)N1CCO[C@]2(CCC[C@H]2COC)C1 ZINC000096051860 349616678 /nfs/dbraw/zinc/61/66/78/349616678.db2.gz DHLIIVMMBDCLJE-NWDGAFQWSA-N 0 0 277.386 0.854 40 0 CCABRN COc1ccccc1-n1ccn2c(=O)[nH]nc2c1=O ZINC000101273797 349661477 /nfs/dbraw/zinc/66/14/77/349661477.db2.gz YHSMJCWZBCGYLK-UHFFFAOYSA-N 0 0 258.237 0.182 40 0 CCABRN CN1c2cnc(N)nc2[C@@H]2SC=C[C@H]2S1(=O)=O ZINC000101300168 349662098 /nfs/dbraw/zinc/66/20/98/349662098.db2.gz XDTHBKHGGQHODK-HTRCEHHLSA-N 0 0 270.339 0.509 40 0 CCABRN O=C([C@H]1CCOC1)N1CC[C@H]2[C@H]1CCN2c1nncs1 ZINC000107768668 349739833 /nfs/dbraw/zinc/73/98/33/349739833.db2.gz PLIAVCAMSZKMHY-AXFHLTTASA-N 0 0 294.380 0.754 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/C=C/c2ccco2)C1=O ZINC000108070454 349742155 /nfs/dbraw/zinc/74/21/55/349742155.db2.gz HQAGKJZZJYWFPY-QKZJIALXSA-N 0 0 276.248 0.902 40 0 CCABRN CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NC)cc1 ZINC000408598269 529895317 /nfs/dbraw/zinc/89/53/17/529895317.db2.gz YQUSYAVMGLLMOU-MRVPVSSYSA-N 0 0 272.326 0.108 40 0 CCABRN O=C(NCCc1ccccn1)C(=O)NCc1ccco1 ZINC000339315260 215089489 /nfs/dbraw/zinc/08/94/89/215089489.db2.gz MHBWDGCUPDMQRX-UHFFFAOYSA-N 0 0 273.292 0.650 40 0 CCABRN COc1ccc(/C=c2/sc3nncn3c2=O)cc1 ZINC000000082083 347938324 /nfs/dbraw/zinc/93/83/24/347938324.db2.gz ODIISHAPSHNKIB-UXBLZVDNSA-N 0 0 259.290 0.707 40 0 CCABRN O=C(NN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)c1cccnc1 ZINC000000064054 347938360 /nfs/dbraw/zinc/93/83/60/347938360.db2.gz AMIPRWQADJMDPA-CDJYRKNRSA-N 0 0 283.287 0.534 40 0 CCABRN CCOC(=O)Nn1c(C)c(C(N)=O)c(C(=O)OC)c1C ZINC000001610318 347957749 /nfs/dbraw/zinc/95/77/49/347957749.db2.gz VGPVHMLZDREPNC-UHFFFAOYSA-N 0 0 283.284 0.690 40 0 CCABRN CCCCO[C@H]1NC(=O)NC(=O)[C@@]1(F)C(=O)OCC ZINC000001589588 347957783 /nfs/dbraw/zinc/95/77/83/347957783.db2.gz QYIJQWZDUJULHZ-KCJUWKMLSA-N 0 0 276.264 0.240 40 0 CCABRN COc1cc(C(=O)NC(N)=O)cc(OC)c1OC ZINC000001845585 347962272 /nfs/dbraw/zinc/96/22/72/347962272.db2.gz VBHQZILIHDRAAX-UHFFFAOYSA-N 0 0 254.242 0.521 40 0 CCABRN O=S1(=O)CCCS(=O)(=O)C1c1ccccc1 ZINC000002380223 347965922 /nfs/dbraw/zinc/96/59/22/347965922.db2.gz OIRAYHQSHDIIAI-UHFFFAOYSA-N 0 0 260.336 0.919 40 0 CCABRN O=C(Cn1nnc(-c2cccnc2)n1)NC[C@@H]1CCCO1 ZINC000000417052 347946647 /nfs/dbraw/zinc/94/66/47/347946647.db2.gz DACNBCBHORQUJG-NSHDSACASA-N 0 0 288.311 0.030 40 0 CCABRN CCOC(=O)Cn1nnc(-c2cccc(OC)c2)n1 ZINC000000416115 347946696 /nfs/dbraw/zinc/94/66/96/347946696.db2.gz WDBHZWFDCQYNAT-UHFFFAOYSA-N 0 0 262.269 0.912 40 0 CCABRN CCN1C(=O)/C(=C/c2ccco2)C(=O)NC1=S ZINC000000555514 347950109 /nfs/dbraw/zinc/95/01/09/347950109.db2.gz UJEMMKMHTAVUDC-SOFGYWHQSA-N 0 0 250.279 0.926 40 0 CCABRN C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000004383800 347994564 /nfs/dbraw/zinc/99/45/64/347994564.db2.gz AVNRVVXERRDXDK-NXEZZACHSA-N 0 0 278.308 0.242 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1S(=O)(=O)CC ZINC000005328476 348001750 /nfs/dbraw/zinc/00/17/50/348001750.db2.gz UHNHANNQNZRUJU-YNFQOJQRSA-N 0 0 282.383 0.154 40 0 CCABRN O=C(c1ccc(N2CCOCC2)cc1)N1CCOCC1 ZINC000007505003 348007254 /nfs/dbraw/zinc/00/72/54/348007254.db2.gz GABCWLLFIRFAAK-UHFFFAOYSA-N 0 0 276.336 0.996 40 0 CCABRN [NH3+][C@H](CC(=O)[O-])c1cnc(N2CCCCC2)nc1 ZINC000008730925 348013093 /nfs/dbraw/zinc/01/30/93/348013093.db2.gz DKXXHSPIDVBBOH-SNVBAGLBSA-N 0 0 250.302 0.941 40 0 CCABRN COC(=O)NC(NC(=O)OC)C(=O)c1ccccc1 ZINC000003109722 347978128 /nfs/dbraw/zinc/97/81/28/347978128.db2.gz MHKUAYWGOYTZSI-UHFFFAOYSA-N 0 0 266.253 0.907 40 0 CCABRN CC1CCN(C(=O)C2=CCN(S(C)(=O)=O)C2)CC1 ZINC000019496699 348063512 /nfs/dbraw/zinc/06/35/12/348063512.db2.gz ZEYXZOZAISBKTN-UHFFFAOYSA-N 0 0 272.370 0.447 40 0 CCABRN C[C@@H]1CCCCN1C(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496250 348063930 /nfs/dbraw/zinc/06/39/30/348063930.db2.gz UPWQCGUXEBLNRU-SNVBAGLBSA-N 0 0 272.370 0.589 40 0 CCABRN CC1(CNC(=O)C[C@@]2(C)C(=O)N=C3C=CC=CN32)COC1 ZINC000019655585 348066748 /nfs/dbraw/zinc/06/67/48/348066748.db2.gz DQSBKSMXTHBSJO-HNNXBMFYSA-N 0 0 289.335 0.612 40 0 CCABRN CCN(CC(N)=O)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000019929554 348074295 /nfs/dbraw/zinc/07/42/95/348074295.db2.gz JEZTWJIIBALIQO-UHFFFAOYSA-N 0 0 286.353 0.500 40 0 CCABRN O=C(N[C@@H]1CS[C@@H](CO)[C@H]1O)c1ccccc1 ZINC000015108058 348038537 /nfs/dbraw/zinc/03/85/37/348038537.db2.gz WLVGJQLOEBBSPN-VWYCJHECSA-N 0 0 253.323 0.254 40 0 CCABRN Cn1nnnc1SC[C@H](O)COc1ccccc1 ZINC000016363637 348045719 /nfs/dbraw/zinc/04/57/19/348045719.db2.gz IUJOKUSBCQAOGV-SECBINFHSA-N 0 0 266.326 0.742 40 0 CCABRN CCC[C@@H]([NH2+]CC[NH2+][C@H](CCC)C(=O)[O-])C(=O)[O-] ZINC000019366197 348059568 /nfs/dbraw/zinc/05/95/68/348059568.db2.gz VPFGDOWWZITAAI-NXEZZACHSA-N 0 0 260.334 0.672 40 0 CCABRN O=C(NCCn1cncn1)c1noc2c1CCCC2 ZINC000019407058 348061074 /nfs/dbraw/zinc/06/10/74/348061074.db2.gz DTXAFYDZAYHEAZ-UHFFFAOYSA-N 0 0 261.285 0.575 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000019462718 348062650 /nfs/dbraw/zinc/06/26/50/348062650.db2.gz QLJKAEOXWVZMMB-MXWKQRLJSA-N 0 0 290.367 0.808 40 0 CCABRN CCCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000032641451 348135779 /nfs/dbraw/zinc/13/57/79/348135779.db2.gz XKRDRLIJWIRGLL-JTQLQIEISA-N 0 0 291.369 0.365 40 0 CCABRN Cc1ccc(CN(C)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000037487578 348189259 /nfs/dbraw/zinc/18/92/59/348189259.db2.gz UAWYGOGMEQHEAV-OLZOCXBDSA-N 0 0 269.366 0.585 40 0 CCABRN COC(=O)CN1CCN(c2ccnc(Cl)n2)CC1 ZINC000038579615 348227951 /nfs/dbraw/zinc/22/79/51/348227951.db2.gz VMKHCYASCKHZEM-UHFFFAOYSA-N 0 0 270.720 0.425 40 0 CCABRN CC(C)Oc1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1 ZINC000042646627 348287922 /nfs/dbraw/zinc/28/79/22/348287922.db2.gz ZZIXBMOULFUGHI-JTQLQIEISA-N 0 0 280.324 0.909 40 0 CCABRN Cc1nnc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)s1 ZINC000043407196 348308350 /nfs/dbraw/zinc/30/83/50/348308350.db2.gz MIMQSNGLRSPKPK-ZETCQYMHSA-N 0 0 290.370 0.403 40 0 CCABRN CC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccccn1 ZINC000067897511 348789403 /nfs/dbraw/zinc/78/94/03/348789403.db2.gz ULDBESMYORRJMQ-OLZOCXBDSA-N 0 0 275.308 0.040 40 0 biogenic,in-vitro CCABRN CC(=O)N1CCN(c2ccc(N)cc2-n2cnnc2)CC1 ZINC000070461820 348891018 /nfs/dbraw/zinc/89/10/18/348891018.db2.gz WKPSNPQTUYWTDN-UHFFFAOYSA-N 0 0 286.339 0.518 40 0 CCABRN CC(=O)N1CC(c2nc(C)cc(N3CCC[C@H](O)C3)n2)C1 ZINC000072365032 348921325 /nfs/dbraw/zinc/92/13/25/348921325.db2.gz KKYNRGHBMUHKBK-ZDUSSCGKSA-N 0 0 290.367 0.692 40 0 CCABRN Cc1nc(N)cc([C@H]2CN(c3cnccn3)CCO2)n1 ZINC000072387706 348922100 /nfs/dbraw/zinc/92/21/00/348922100.db2.gz CIOHNQBZJOMDIN-LLVKDONJSA-N 0 0 272.312 0.735 40 0 CCABRN O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162262 349025854 /nfs/dbraw/zinc/02/58/54/349025854.db2.gz GPNKTCQRRYLHFR-RKDXNWHRSA-N 0 0 261.233 0.555 40 0 CCABRN CNS(=O)(=O)c1ccc(C)c(NS(C)(=O)=O)c1 ZINC000081571213 349275756 /nfs/dbraw/zinc/27/57/56/349275756.db2.gz DPXZRWDAQUXFNU-UHFFFAOYSA-N 0 0 278.355 0.275 40 0 CCABRN CS(=O)(=O)NC1CC2(C1)CCN(C(=O)CC1CC1)C2 ZINC000108532792 186222503 /nfs/dbraw/zinc/22/25/03/186222503.db2.gz BOVQWISKTNVVHW-UHFFFAOYSA-N 0 0 286.397 0.717 40 0 CCABRN CNC(=O)[C@H]1CCC[C@@]12CCN(C(=O)c1cn(C)cn1)C2 ZINC000108536647 186222743 /nfs/dbraw/zinc/22/27/43/186222743.db2.gz WKOXEOVZFSWEKC-ABAIWWIYSA-N 0 0 290.367 0.799 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NCCc1ccccc1 ZINC000175674082 351139743 /nfs/dbraw/zinc/13/97/43/351139743.db2.gz IPBOVQNKINZXOF-UHFFFAOYSA-N 0 0 284.381 0.627 40 0 CCABRN CCN1CN(C(=O)c2cccc(OC)c2OC)CC1=O ZINC000190513846 351725839 /nfs/dbraw/zinc/72/58/39/351725839.db2.gz QYHFALVMFRBDCS-UHFFFAOYSA-N 0 0 278.308 0.966 40 0 CCABRN COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(C)(=O)=O ZINC000217896824 351951635 /nfs/dbraw/zinc/95/16/35/351951635.db2.gz QMYLXFDMTWSOQM-GUBZILKMSA-N 0 0 261.343 0.752 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C[NH3+])C(=O)[O-] ZINC000218024518 351953263 /nfs/dbraw/zinc/95/32/63/351953263.db2.gz ARUFOGVQOWGUHS-DMDPSCGWSA-N 0 0 283.349 0.617 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CO)CO ZINC000218395008 351958113 /nfs/dbraw/zinc/95/81/13/351958113.db2.gz VDWMCMCKOICZOU-WDEREUQCSA-N 0 0 274.313 0.307 40 0 CCABRN CNS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000224484688 351998326 /nfs/dbraw/zinc/99/83/26/351998326.db2.gz STPBUNCFIGVQKH-UHFFFAOYSA-N 0 0 298.320 0.257 40 0 CCABRN Cc1nc(SCCNC(=O)c2c(C)nn(C)c2C)n[nH]1 ZINC000225884151 352016479 /nfs/dbraw/zinc/01/64/79/352016479.db2.gz KKMRCEPHKQALGA-UHFFFAOYSA-N 0 0 294.384 0.986 40 0 CCABRN CCOC(=O)C1CCN(C(=S)NC(C)=O)CC1 ZINC000226346230 352024011 /nfs/dbraw/zinc/02/40/11/352024011.db2.gz MHXMGBRGOSMXDA-UHFFFAOYSA-N 0 0 258.343 0.683 40 0 CCABRN Cc1ccc2nc(O)c(C(=O)NC(C)C)c(=O)n2c1 ZINC000226821808 352034918 /nfs/dbraw/zinc/03/49/18/352034918.db2.gz VRNNFYNHHNPTSR-UHFFFAOYSA-N 0 0 261.281 0.847 40 0 CCABRN CN1CC2(C1)OCC[C@@H]2CCNC(=O)c1ccnn1C ZINC000248086838 352431042 /nfs/dbraw/zinc/43/10/42/352431042.db2.gz SRPJZIIAHCZITM-NSHDSACASA-N 0 0 278.356 0.261 40 0 CCABRN Cc1ccc(CN(C)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000251493867 352510147 /nfs/dbraw/zinc/51/01/47/352510147.db2.gz UAWYGOGMEQHEAV-CHWSQXEVSA-N 0 0 269.366 0.585 40 0 CCABRN CCS(=O)(=O)N1CCNC[C@@H]1c1ccccc1OC ZINC000257280400 352552662 /nfs/dbraw/zinc/55/26/62/352552662.db2.gz OKRHRTQBNRFRAV-GFCCVEGCSA-N 0 0 284.381 0.991 40 0 CCABRN O=C(C1CC1)N1CCN(c2nccn3ccnc23)CC1 ZINC000306132639 354172821 /nfs/dbraw/zinc/17/28/21/354172821.db2.gz LOEMVFXSZJFDIW-UHFFFAOYSA-N 0 0 271.324 0.788 40 0 CCABRN OC[C@@H]1COCc2nn(CC3CCOCC3)cc21 ZINC000306143933 354173512 /nfs/dbraw/zinc/17/35/12/354173512.db2.gz YRENIZPODBGTSP-LLVKDONJSA-N 0 0 252.314 0.916 40 0 CCABRN CN1CN=c2s/c(=C/c3ccccc3)c(=O)n2C1 ZINC000033412532 283185195 /nfs/dbraw/zinc/18/51/95/283185195.db2.gz RTNCJSRLEUYIKQ-YRNVUSSQSA-N 0 0 259.334 0.219 40 0 CCABRN CC(C)(C)OC(=O)N[C@H]1CCc2c(CO)nnn2C1 ZINC000382707398 357714869 /nfs/dbraw/zinc/71/48/69/357714869.db2.gz USECTCDQHMQMSD-QMMMGPOBSA-N 0 0 268.317 0.610 40 0 CCABRN NC(=O)Cn1nc2c3ccc(Cl)cc3ncn2c1=O ZINC000057467190 283297036 /nfs/dbraw/zinc/29/70/36/283297036.db2.gz KZRQGMZSHZOFJZ-UHFFFAOYSA-N 0 0 277.671 0.183 40 0 CCABRN CO[C@H]1CCOC2(CN(S(=O)(=O)c3cccnc3)C2)C1 ZINC000575403727 359042974 /nfs/dbraw/zinc/04/29/74/359042974.db2.gz JZRYSLIGEDIUQR-NSHDSACASA-N 0 0 298.364 0.650 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)c3cc[nH]n3)C2)C1 ZINC000575404301 359043784 /nfs/dbraw/zinc/04/37/84/359043784.db2.gz RQQUYUHWAHAYJC-QMMMGPOBSA-N 0 0 253.327 0.756 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccno1 ZINC000585277339 359259187 /nfs/dbraw/zinc/25/91/87/359259187.db2.gz UUONIQIRAPHRTB-GFCCVEGCSA-N 0 0 267.285 0.171 40 0 CCABRN Cn1cnc2c1C[C@@H](CO)N(C(=O)c1ccccn1)C2 ZINC000585094761 359246683 /nfs/dbraw/zinc/24/66/83/359246683.db2.gz LQFJBVORBBPRNG-JTQLQIEISA-N 0 0 272.308 0.375 40 0 CCABRN CCCC(=O)N1Cc2cncn2[C@@H](C(=O)NC)C1 ZINC000585096093 359248195 /nfs/dbraw/zinc/24/81/95/359248195.db2.gz QIUMULSMKBSBBS-SNVBAGLBSA-N 0 0 250.302 0.313 40 0 CCABRN COCCN1CC[C@H]2CN(C(=O)C3CC(F)C3)C[C@H]2C1=O ZINC000585107835 359249379 /nfs/dbraw/zinc/24/93/79/359249379.db2.gz KEVOMDAYUUUBIM-YWPUVAFDSA-N 0 0 298.358 0.688 40 0 CCABRN CNC(=O)C[C@@H]1CN(Cc2cccnc2)Cc2ccnn21 ZINC000585112272 359249868 /nfs/dbraw/zinc/24/98/68/359249868.db2.gz NZFVFDSDTFZNLP-CQSZACIVSA-N 0 0 285.351 0.971 40 0 CCABRN CO[C@@H]1CCN(C(C)=O)C[C@H]1CC(=O)N1CCN(C)CC1 ZINC000585280330 359259886 /nfs/dbraw/zinc/25/98/86/359259886.db2.gz FOBKHASDDIROEC-ZIAGYGMSSA-N 0 0 297.399 0.034 40 0 CCABRN CNC(=O)C[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@@H]1O ZINC000585277286 359257701 /nfs/dbraw/zinc/25/77/01/359257701.db2.gz HLRKCVOKAPKSNT-PELKAZGASA-N 0 0 298.289 0.534 40 0 CCABRN O=C(CCc1cccc(Cl)c1)N[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585286355 359260966 /nfs/dbraw/zinc/26/09/66/359260966.db2.gz WUSBTGNWYPBKAG-BZPMIXESSA-N 0 0 299.754 0.509 40 0 CCABRN C[C@H]1Nc2ccccc2C(=O)N1NS(C)(=O)=O ZINC000003641443 291195102 /nfs/dbraw/zinc/19/51/02/291195102.db2.gz VASSVHRKEHNKNH-ZETCQYMHSA-N 0 0 255.299 0.365 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@@](C)(C(N)=O)C2)n1 ZINC000072355263 294332491 /nfs/dbraw/zinc/33/24/91/294332491.db2.gz OMCCTDZTZJENJW-GFCCVEGCSA-N 0 0 250.302 0.148 40 0 CCABRN Cn1cnc(=O)n1[C@H]1CCCN(CC(C)(C)C)C1=O ZINC000333253700 205156165 /nfs/dbraw/zinc/15/61/65/205156165.db2.gz DWQGEQGFKSAKOX-JTQLQIEISA-N 0 0 266.345 0.791 40 0 CCABRN COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(C)=O)CC2 ZINC000247961677 189943194 /nfs/dbraw/zinc/94/31/94/189943194.db2.gz VTBLIWFBAYXNKI-SECBINFHSA-N 0 0 280.328 0.182 40 0 CCABRN O=C(Cn1cnc2ccccc21)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257215689 190013243 /nfs/dbraw/zinc/01/32/43/190013243.db2.gz CRFQZWBPWCNNMA-UXIGCNINSA-N 0 0 289.335 0.427 40 0 CCABRN CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1ccncc1 ZINC000257230228 190016577 /nfs/dbraw/zinc/01/65/77/190016577.db2.gz GBJKNPQWJPVYFH-CYBMUJFWSA-N 0 0 290.367 0.362 40 0 CCABRN O=C(CN1CCOCC1)N1CCC[C@@H](c2ccncn2)C1 ZINC000257232508 190016686 /nfs/dbraw/zinc/01/66/86/190016686.db2.gz GLDBZVKALBAZBV-CYBMUJFWSA-N 0 0 290.367 0.515 40 0 CCABRN O=C(CN1CCOCC1)N1CCO[C@@H](c2ccncc2)C1 ZINC000257221934 190014601 /nfs/dbraw/zinc/01/46/01/190014601.db2.gz DRFFWEGCJOEQQX-CQSZACIVSA-N 0 0 291.351 0.314 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@H]1c1ccncn1 ZINC000257237435 190018100 /nfs/dbraw/zinc/01/81/00/190018100.db2.gz HGLOIPPKCCVETA-JTQLQIEISA-N 0 0 256.331 0.420 40 0 CCABRN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2cn(C)cn2)[C@H]1O ZINC000257251553 190019949 /nfs/dbraw/zinc/01/99/49/190019949.db2.gz JRFJEMTVFUVWMP-JHJVBQTASA-N 0 0 281.356 0.811 40 0 CCABRN Cc1cccnc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257249547 190020336 /nfs/dbraw/zinc/02/03/36/190020336.db2.gz JIWBSXXPCMEBDU-NQBHXWOUSA-N 0 0 264.325 0.784 40 0 CCABRN CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cn[nH]c1 ZINC000257266054 190023148 /nfs/dbraw/zinc/02/31/48/190023148.db2.gz MBJRARQTNQOZCH-SNVBAGLBSA-N 0 0 286.357 0.041 40 0 CCABRN CNCc1nc([C@@H]2CC(=O)N(C)C2)cc(N(C)C)n1 ZINC000257260193 190022095 /nfs/dbraw/zinc/02/20/95/190022095.db2.gz LBSQIJIUGIEUNF-SECBINFHSA-N 0 0 263.345 0.208 40 0 CCABRN CO[C@H]1CCN(C(=O)c2ncccn2)C[C@@]12CCCO2 ZINC000257262856 190022175 /nfs/dbraw/zinc/02/21/75/190022175.db2.gz LNEWUZSJAALXOR-FZMZJTMJSA-N 0 0 277.324 0.887 40 0 CCABRN CCS(=O)(=O)N1CCO[C@H](c2cccc(N(C)C)n2)C1 ZINC000257261751 190022248 /nfs/dbraw/zinc/02/22/48/190022248.db2.gz LIRBMQIUDAPSIZ-LBPRGKRZSA-N 0 0 299.396 0.871 40 0 CCABRN O=C([C@@H]1CCN(c2ncccn2)C1)N1CCOCC1 ZINC000257286722 190026810 /nfs/dbraw/zinc/02/68/10/190026810.db2.gz PMTDMLFLPYGFAQ-LLVKDONJSA-N 0 0 262.313 0.162 40 0 CCABRN Cc1cc(C)n(CCNC(=O)[C@]2(C)CN(C)CCO2)n1 ZINC000257294335 190028211 /nfs/dbraw/zinc/02/82/11/190028211.db2.gz QTQYGKIKVKMESM-AWEZNQCLSA-N 0 0 280.372 0.337 40 0 CCABRN Cc1noc(C)c1C(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257313652 190032214 /nfs/dbraw/zinc/03/22/14/190032214.db2.gz UTNDYOHJQPSVSL-GWCFXTLKSA-N 0 0 266.297 0.657 40 0 CCABRN CC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)nc(C)n2)C1 ZINC000257315452 190032698 /nfs/dbraw/zinc/03/26/98/190032698.db2.gz VBKJBXVXTCOWJQ-NSHDSACASA-N 0 0 276.340 0.685 40 0 CCABRN CC(=O)NCc1c[nH]c([C@H]2CCN(c3ncccn3)C2)n1 ZINC000257320006 190033598 /nfs/dbraw/zinc/03/35/98/190033598.db2.gz VUYIKNGVZCRTRY-NSHDSACASA-N 0 0 286.339 0.830 40 0 CCABRN CS(=O)(=O)N1CC2(C1)CO[C@@H](Cc1cccnc1)C2 ZINC000257318944 190033885 /nfs/dbraw/zinc/03/38/85/190033885.db2.gz VQANUUWPYIVKFB-LBPRGKRZSA-N 0 0 282.365 0.675 40 0 CCABRN COc1cccc(C(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)c1 ZINC000257332385 190035822 /nfs/dbraw/zinc/03/58/22/190035822.db2.gz XXCDKJBCXIYLLO-JHJVBQTASA-N 0 0 265.309 0.963 40 0 CCABRN COC(=O)[C@@H](O)[C@@H]1Nc2nc(Cl)ccc2NC1=O ZINC000261508307 190040192 /nfs/dbraw/zinc/04/01/92/190040192.db2.gz RGIAUYMQENSXFV-BQBZGAKWSA-N 0 0 271.660 0.002 40 0 CCABRN O=C(c1ccon1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257297357 296278098 /nfs/dbraw/zinc/27/80/98/296278098.db2.gz RGXLGUSXPQFRQM-JQWIXIFHSA-N 0 0 252.270 0.431 40 0 CCABRN O=C1COCc2ccccc2N1[C@H]1CCS(=O)(=O)C1 ZINC000217342452 296340193 /nfs/dbraw/zinc/34/01/93/296340193.db2.gz NCWVCLLLWXOWBW-NSHDSACASA-N 0 0 281.333 0.737 40 0 CCABRN NCc1nc(CS(=O)(=O)Cc2ccccc2)no1 ZINC000247754106 256697314 /nfs/dbraw/zinc/69/73/14/256697314.db2.gz VAVWEOYZLNUCIB-UHFFFAOYSA-N 0 0 267.310 0.643 40 0 CCABRN CS(=O)(=O)c1c(N)n(CCO)nc1C1CCC1 ZINC000096527378 256731136 /nfs/dbraw/zinc/73/11/36/256731136.db2.gz GZCZGYZTUPULEW-UHFFFAOYSA-N 0 0 259.331 0.129 40 0 CCABRN Cn1cccc1C(=O)N1CC[C@H]2[C@H]1CCN2S(C)(=O)=O ZINC000096184495 256815315 /nfs/dbraw/zinc/81/53/15/256815315.db2.gz DVDTZWKWGNUQAR-MNOVXSKESA-N 0 0 297.380 0.274 40 0 CCABRN O=S(=O)(C1CC1)N1CCC2(CN(c3ncccn3)C2)C1 ZINC000096202621 256823260 /nfs/dbraw/zinc/82/32/60/256823260.db2.gz IAERVXKFPCKUQP-UHFFFAOYSA-N 0 0 294.380 0.481 40 0 CCABRN CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)NC(C)C)C[C@H]21 ZINC000096246401 256833173 /nfs/dbraw/zinc/83/31/73/256833173.db2.gz NFPZXOFAULWTIU-VXGBXAGGSA-N 0 0 283.372 0.672 40 0 CCABRN CN1C(=O)N(C)[C@H]2[C@@H]1NC(=O)N2C1CCCCC1 ZINC000000129077 388752584 /nfs/dbraw/zinc/75/25/84/388752584.db2.gz JOOPIYAUHZWKQT-NXEZZACHSA-N 0 0 252.318 0.994 40 0 CCABRN COc1cccc(N(CC(=O)NC2CC2)S(C)(=O)=O)c1 ZINC000020236995 388794706 /nfs/dbraw/zinc/79/47/06/388794706.db2.gz BDQCCBOTLQBIJP-UHFFFAOYSA-N 0 0 298.364 0.740 40 0 CCABRN CC1(C)O[C@H](CO)[C@@H]([C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000008628458 388764892 /nfs/dbraw/zinc/76/48/92/388764892.db2.gz FLXVQAMRSMZNMN-JXUBOQSCSA-N 0 0 262.302 0.011 40 0 CCABRN C[C@@H](O)NC(=O)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1 ZINC000010372486 388768145 /nfs/dbraw/zinc/76/81/45/388768145.db2.gz BZITXBLFILGXMI-RKDXNWHRSA-N 0 0 264.281 0.200 40 0 CCABRN COCCCNC(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000010328927 388768346 /nfs/dbraw/zinc/76/83/46/388768346.db2.gz KRCWQKJBNIPAKC-UHFFFAOYSA-N 0 0 286.353 0.824 40 0 CCABRN CCc1nn(CC(N)=O)c(=O)c2cc3occc3n21 ZINC000012115455 388778407 /nfs/dbraw/zinc/77/84/07/388778407.db2.gz JEXIXXVXGGCGIC-UHFFFAOYSA-N 0 0 260.253 0.290 40 0 CCABRN C[C@H]1CN(C(=O)Cn2ncc3cccn3c2=O)C[C@H](C)O1 ZINC000012156318 388778706 /nfs/dbraw/zinc/77/87/06/388778706.db2.gz KFPKLFTVMCZBHS-QWRGUYRKSA-N 0 0 290.323 0.132 40 0 CCABRN CN1C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1=O ZINC000018119709 388791775 /nfs/dbraw/zinc/79/17/75/388791775.db2.gz WJVJWKWNMFUIGX-JQWIXIFHSA-N 0 0 286.287 0.177 40 0 CCABRN Cc1nc(N)n(C2=CC(=O)N(c3ccccc3)C2=O)n1 ZINC000030874375 388829504 /nfs/dbraw/zinc/82/95/04/388829504.db2.gz LZGQSDMUGRNFGH-UHFFFAOYSA-N 0 0 269.264 0.583 40 0 CCABRN O=C(N[C@H]1C=CS(=O)(=O)C1)OCCCCCCO ZINC000040167911 388851186 /nfs/dbraw/zinc/85/11/86/388851186.db2.gz YGZCBBWIILCCCZ-JTQLQIEISA-N 0 0 277.342 0.576 40 0 CCABRN CSc1nc2ccccc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000050538529 388926301 /nfs/dbraw/zinc/92/63/01/388926301.db2.gz NTVCUHNVJVZSRA-IRCOFANPSA-N 0 0 296.348 0.370 40 0 CCABRN CN1CCN(S(=O)(=O)c2cncc(Cl)c2N)CC1 ZINC000072210789 388960683 /nfs/dbraw/zinc/96/06/83/388960683.db2.gz MOJYIICFGOXMCV-UHFFFAOYSA-N 0 0 290.776 0.253 40 0 CCABRN COc1cccc(C[NH2+]C[C@@H](C)O)c1OCC(=O)[O-] ZINC000062716956 388938729 /nfs/dbraw/zinc/93/87/29/388938729.db2.gz BAZRPXHJQVFPDI-SECBINFHSA-N 0 0 269.297 0.629 40 0 CCABRN CNC(=O)c1ccn(Cn2cc(Br)cn2)n1 ZINC000062701434 388939057 /nfs/dbraw/zinc/93/90/57/388939057.db2.gz QJGANELZNROTLY-UHFFFAOYSA-N 0 0 284.117 0.708 40 0 CCABRN COC(=O)[C@@H]1CN(CCO)CCN1C(=O)OC(C)(C)C ZINC000079419841 388997097 /nfs/dbraw/zinc/99/70/97/388997097.db2.gz GNMNJWHYZOMVRS-JTQLQIEISA-N 0 0 288.344 0.073 40 0 CCABRN CCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O ZINC000096145540 389046193 /nfs/dbraw/zinc/04/61/93/389046193.db2.gz FLDBKECAEOSWPD-VXGBXAGGSA-N 0 0 296.396 0.727 40 0 CCABRN CN1CC2(CCN(c3ncc(F)cn3)CC2)C1=O ZINC000096202801 389051122 /nfs/dbraw/zinc/05/11/22/389051122.db2.gz YRAUUDKEHIMIMC-UHFFFAOYSA-N 0 0 250.277 0.674 40 0 CCABRN CCS(=O)(=O)N1CCC2(CN(c3ccc(C)nn3)C2)C1 ZINC000096202683 389051196 /nfs/dbraw/zinc/05/11/96/389051196.db2.gz ODILVIBRARZDRN-UHFFFAOYSA-N 0 0 296.396 0.647 40 0 CCABRN CCN1CC[C@@]2(CCCN(C(=O)c3ccnnc3)C2)C1=O ZINC000096223840 389054098 /nfs/dbraw/zinc/05/40/98/389054098.db2.gz SGFQMPULTARCQS-OAHLLOKOSA-N 0 0 288.351 0.951 40 0 CCABRN CN1CC[C@]2(CCCN(S(=O)(=O)C3CC3)C2)C1=O ZINC000096223820 389054172 /nfs/dbraw/zinc/05/41/72/389054172.db2.gz UUBMLYFYNIQAKZ-LBPRGKRZSA-N 0 0 272.370 0.423 40 0 CCABRN Cn1cc(N2C[C@@]3(CCN(C(=O)C4CC4)C3)CC2=O)cn1 ZINC000096239305 389055644 /nfs/dbraw/zinc/05/56/44/389055644.db2.gz MTMJBPZGOJNQAQ-HNNXBMFYSA-N 0 0 288.351 0.786 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(c3cnccn3)CC[C@@H]21 ZINC000096249502 389056773 /nfs/dbraw/zinc/05/67/73/389056773.db2.gz LTYYUTHMUHTPBL-STQMWFEESA-N 0 0 276.340 0.693 40 0 CCABRN O=C(CO)N1C[C@H]2C[C@@H](C1)CN(C(=O)c1ccco1)C2 ZINC000096252314 389057340 /nfs/dbraw/zinc/05/73/40/389057340.db2.gz ZVEGNWVNWBYYGM-PHIMTYICSA-N 0 0 278.308 0.192 40 0 CCABRN CN(C)Cc1nnn2c1CN(C(=O)[C@H]1CCCO1)CCC2 ZINC000096259480 389057682 /nfs/dbraw/zinc/05/76/82/389057682.db2.gz JGMCIUBGVLJOCD-CYBMUJFWSA-N 0 0 293.371 0.251 40 0 CCABRN Cc1cccc(CN2CCc3nnc(CO)n3CC2)n1 ZINC000096259190 389057813 /nfs/dbraw/zinc/05/78/13/389057813.db2.gz JCMRIQPOACQOLJ-UHFFFAOYSA-N 0 0 273.340 0.532 40 0 CCABRN Cc1ccc([C@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)cc1 ZINC000096531683 389065350 /nfs/dbraw/zinc/06/53/50/389065350.db2.gz JAEMLZDAQXIHNF-CHWSQXEVSA-N 0 0 286.349 0.600 40 0 CCABRN CC(=O)N1CCC2(CC1)c1ncc(C)n1CCN2C ZINC000096144965 389045911 /nfs/dbraw/zinc/04/59/11/389045911.db2.gz TWPYCBFABDIMST-UHFFFAOYSA-N 0 0 262.357 0.975 40 0 CCABRN Cc1nc(CN2CCO[C@](C)(C(N)=O)C2)cs1 ZINC000205679230 389130082 /nfs/dbraw/zinc/13/00/82/389130082.db2.gz IWLFXOQLHAIHRQ-NSHDSACASA-N 0 0 255.343 0.528 40 0 CCABRN COC[C@@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 ZINC000217941583 389135057 /nfs/dbraw/zinc/13/50/57/389135057.db2.gz YHKOFIGEFXGTQS-VXNVDRBHSA-N 0 0 251.373 0.502 40 0 CCABRN CC(C)Nc1cc(-c2ccncc2)nc(NCCO)n1 ZINC000329060332 389149935 /nfs/dbraw/zinc/14/99/35/389149935.db2.gz WMAOHHYSFWXIGJ-UHFFFAOYSA-N 0 0 273.340 0.607 40 0 CCABRN COCCS(=O)(=O)N1CCC[C@H](CCO)CC1 ZINC000332061957 389329927 /nfs/dbraw/zinc/32/99/27/389329927.db2.gz ZBALWHQDXCUOEP-NSHDSACASA-N 0 0 265.375 0.447 40 0 CCABRN COCCNC(=O)CNC(=O)Oc1ccccc1 ZINC000157776846 389333177 /nfs/dbraw/zinc/33/31/77/389333177.db2.gz WIWRKIUNZTXLNS-UHFFFAOYSA-N 0 0 252.270 0.538 40 0 CCABRN CCNS(=O)(=O)c1cc(C(=O)NC)ccc1OCC ZINC000408696640 389374641 /nfs/dbraw/zinc/37/46/41/389374641.db2.gz CYSFAFHOEXCZKC-UHFFFAOYSA-N 0 0 286.353 0.743 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2cccn2C)C1=O ZINC000408548893 389374653 /nfs/dbraw/zinc/37/46/53/389374653.db2.gz MYHODRBHPOICBI-RMKNXTFCSA-N 0 0 263.253 0.091 40 0 CCABRN CNC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000408787871 389376032 /nfs/dbraw/zinc/37/60/32/389376032.db2.gz AIURQSZRLHSBMT-VIFPVBQESA-N 0 0 286.353 0.596 40 0 CCABRN CCc1ccc(CNC(=O)C(=O)NCCOC)cc1 ZINC000409143500 389376896 /nfs/dbraw/zinc/37/68/96/389376896.db2.gz CGQDRPQBTASTPY-UHFFFAOYSA-N 0 0 264.325 0.628 40 0 CCABRN COc1ccc(C(=O)NCC(=O)N2CCOCC2)cc1 ZINC000001447083 169705995 /nfs/dbraw/zinc/70/59/95/169705995.db2.gz AWIOSTUALFBBJR-UHFFFAOYSA-N 0 0 278.308 0.284 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218522613 130769284 /nfs/dbraw/zinc/76/92/84/130769284.db2.gz QSYZRGCBUDMZIR-GVXVVHGQSA-N 0 0 283.349 0.678 40 0 CCABRN COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@H](O4)C(=O)[C@H]23)cc1 ZINC000012420508 286297497 /nfs/dbraw/zinc/29/74/97/286297497.db2.gz LEMKRLXDXXQHNC-RDBQEKCUSA-N 0 0 275.260 0.739 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)C1(CO)CO ZINC000218351161 286692079 /nfs/dbraw/zinc/69/20/79/286692079.db2.gz UOYVWLHGHNNNTM-OLZOCXBDSA-N 0 0 284.377 0.867 40 0 CCABRN CS(=O)(=O)C1(S(C)(=O)=O)Cc2ccccc2C1 ZINC000001697490 169744420 /nfs/dbraw/zinc/74/44/20/169744420.db2.gz ZGAAGVBBNCYGLO-UHFFFAOYSA-N 0 0 274.363 0.571 40 0 CCABRN C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000003096066 169855184 /nfs/dbraw/zinc/85/51/84/169855184.db2.gz GTCDECIWLAKLJP-GHMZBOCLSA-N 0 0 262.309 0.537 40 0 CCABRN [NH3+][C@H](CS[C@H]1CC(=O)N(c2ccccc2)C1=O)C(=O)[O-] ZINC000003129457 169858490 /nfs/dbraw/zinc/85/84/90/169858490.db2.gz YUSIKYGFPXZCTH-ZJUUUORDSA-N 0 0 294.332 0.464 40 0 CCABRN CCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004762531 170013219 /nfs/dbraw/zinc/01/32/19/170013219.db2.gz OCWFPYVSNSNSFH-NWDGAFQWSA-N 0 0 264.325 0.926 40 0 CCABRN COCCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000004907871 170039428 /nfs/dbraw/zinc/03/94/28/170039428.db2.gz RCTWUIVUENWQAA-UHFFFAOYSA-N 0 0 294.307 0.549 40 0 CCABRN COC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2)C1=O ZINC000005006540 170054454 /nfs/dbraw/zinc/05/44/54/170054454.db2.gz YSCPFWOBZMIWKU-YRNVUSSQSA-N 0 0 290.275 0.761 40 0 CCABRN COc1ccc(NC(=O)C(=O)NCCCO)cc1OC ZINC000005251307 170079782 /nfs/dbraw/zinc/07/97/82/170079782.db2.gz UWUVVIRVTZXZAL-UHFFFAOYSA-N 0 0 282.296 0.141 40 0 CCABRN COCC[NH2+][C@H](CC(=O)Nc1cccnc1)C(=O)[O-] ZINC000005258810 170080288 /nfs/dbraw/zinc/08/02/88/170080288.db2.gz JMBCLAIFICOCDC-SNVBAGLBSA-N 0 0 267.285 0.099 40 0 CCABRN C[C@H]1CC(=O)NN1[C@H](O)c1ccc2c(c1)OCO2 ZINC000005340434 170087991 /nfs/dbraw/zinc/08/79/91/170087991.db2.gz OYHWMNDJFHVIKP-JVXZTZIISA-N 0 0 250.254 0.532 40 0 CCABRN Nn1cnn2c(SCC(=O)Nc3ccccc3)nnc12 ZINC000005774436 170139533 /nfs/dbraw/zinc/13/95/33/170139533.db2.gz LUBNINBFEYQGNH-UHFFFAOYSA-N 0 0 289.324 0.370 40 0 CCABRN CCNC(=O)N[C@H](CSCSC)C(=O)OC ZINC000005807742 170142238 /nfs/dbraw/zinc/14/22/38/170142238.db2.gz FQTGQTALIOVKSE-SSDOTTSWSA-N 0 0 266.388 0.901 40 0 CCABRN CNC(=S)NCCCCCCNC(=S)NC ZINC000005914101 170155111 /nfs/dbraw/zinc/15/51/11/170155111.db2.gz FZPTVAQWJQKEQG-UHFFFAOYSA-N 0 0 262.448 0.735 40 0 CCABRN NC(=O)CSC1=N[C@H]2C=Cc3nsnc3[C@@H]2N1 ZINC000006613367 170218711 /nfs/dbraw/zinc/21/87/11/170218711.db2.gz VUWFSIGZWLMWLZ-MHTLYPKNSA-N 0 0 267.339 0.152 40 0 CCABRN Nc1nnc(SCC(=O)NC[C@@H]2CCCO2)s1 ZINC000007536071 170289637 /nfs/dbraw/zinc/28/96/37/170289637.db2.gz LCEVHZXTWIJSTE-LURJTMIESA-N 0 0 274.371 0.508 40 0 CCABRN COCCn1c2ncccc2n(CC(=O)OC(C)C)c1=O ZINC000012117494 170469799 /nfs/dbraw/zinc/46/97/99/170469799.db2.gz XLJGLJAKXHLDTP-UHFFFAOYSA-N 0 0 293.323 0.796 40 0 CCABRN O=C(Cn1ncc2cccn2c1=O)NC1CCCCC1 ZINC000012156197 170471836 /nfs/dbraw/zinc/47/18/36/170471836.db2.gz BNYWZIKRKXLVBV-UHFFFAOYSA-N 0 0 274.324 0.945 40 0 CCABRN COC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000222993143 411738884 /nfs/dbraw/zinc/73/88/84/411738884.db2.gz GPKUSMCELZNPPS-SNVBAGLBSA-N 0 0 271.294 0.387 40 0 CCABRN CCc1nc2n(n1)[C@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2 ZINC000017023172 170722480 /nfs/dbraw/zinc/72/24/80/170722480.db2.gz JWHOVMXFTRWHSI-BDAKNGLRSA-N 0 0 293.327 0.019 40 0 CCABRN O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)NC1CC1 ZINC000018152283 170744198 /nfs/dbraw/zinc/74/41/98/170744198.db2.gz WCOZSCZZZIXDEA-PHIMTYICSA-N 0 0 262.309 0.606 40 0 CCABRN CCn1cc(CN(C)C(=O)Cc2nnc(N)s2)c(C)n1 ZINC000019655602 170833021 /nfs/dbraw/zinc/83/30/21/170833021.db2.gz ARBKGZQHEGVQLE-UHFFFAOYSA-N 0 0 294.384 0.846 40 0 CCABRN O=C(NCCN1CCOCC1)c1noc2c1CCCC2 ZINC000020160663 171039877 /nfs/dbraw/zinc/03/98/77/171039877.db2.gz XBSONHPXOXCTNG-UHFFFAOYSA-N 0 0 279.340 0.615 40 0 CCABRN COCCNS(=O)(=O)c1ccc(CNC(C)=O)cc1 ZINC000021870943 171335564 /nfs/dbraw/zinc/33/55/64/171335564.db2.gz YKVCYZFSOXBLCG-UHFFFAOYSA-N 0 0 286.353 0.247 40 0 CCABRN CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000022264980 171383415 /nfs/dbraw/zinc/38/34/15/171383415.db2.gz BQAXHBKIOAXGEB-ZETCQYMHSA-N 0 0 276.745 0.753 40 0 CCABRN COc1ccc(C(=O)N[C@H](C(N)=O)c2nnc(C)o2)cc1 ZINC000027026336 171505710 /nfs/dbraw/zinc/50/57/10/171505710.db2.gz NCZAFKFYZVTHKQ-SNVBAGLBSA-N 0 0 290.279 0.343 40 0 CCABRN CCCCn1nnc(NC(=S)NC(=O)CC)n1 ZINC000033853394 171822692 /nfs/dbraw/zinc/82/26/92/171822692.db2.gz BLKOSOJXUUSHHF-UHFFFAOYSA-N 0 0 256.335 0.696 40 0 CCABRN COc1ccccc1C(=O)NC1CCN(CC(N)=O)CC1 ZINC000035312020 172122665 /nfs/dbraw/zinc/12/26/65/172122665.db2.gz GVEVQSYTSIWFCN-UHFFFAOYSA-N 0 0 291.351 0.375 40 0 CCABRN CCCCC[C@@H](O)CCCC(=O)OC[C@@H](O)CO ZINC000038654420 174150489 /nfs/dbraw/zinc/15/04/89/174150489.db2.gz ILJDYMFZBMWGGZ-NEPJUHHUSA-N 0 0 262.346 0.994 40 0 endogenous,in-man CCABRN COC(=O)[C@@H](CCCNC(N)=O)NC(=O)c1ccccc1 ZINC000038654092 174150842 /nfs/dbraw/zinc/15/08/42/174150842.db2.gz ARLRYYLMUJSMGC-LLVKDONJSA-N 0 0 293.323 0.407 40 0 CCABRN [NH3+][C@@H](CSCCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000039046426 174162038 /nfs/dbraw/zinc/16/20/38/174162038.db2.gz SSJLDPRNDPUJAU-YUMQZZPRSA-N 0 0 296.414 0.057 40 0 CCABRN Cc1nc2n(n1)C[C@@H](CC(=O)Nc1cccnc1)C(=O)N2 ZINC000040386826 174251785 /nfs/dbraw/zinc/25/17/85/174251785.db2.gz PSWMPSBXDGBKKU-SECBINFHSA-N 0 0 286.295 0.579 40 0 CCABRN CC(C)Oc1ccc(NC(=O)C(=O)NCCCO)cc1 ZINC000042646735 174832251 /nfs/dbraw/zinc/83/22/51/174832251.db2.gz ZSQLUJDNXXLVLN-UHFFFAOYSA-N 0 0 280.324 0.911 40 0 CCABRN O=S(=O)(NCCSc1nc[nH]n1)c1ccccc1 ZINC000052888460 175540161 /nfs/dbraw/zinc/54/01/61/175540161.db2.gz OBFSLVSXBYOSAF-UHFFFAOYSA-N 0 0 284.366 0.875 40 0 CCABRN O=Cc1cccc(OCC(=O)N2CCC(O)CC2)c1 ZINC000072226305 176343369 /nfs/dbraw/zinc/34/33/69/176343369.db2.gz WBRFICMLRSDARC-UHFFFAOYSA-N 0 0 263.293 0.861 40 0 CCABRN O=C(N[C@@H]1[C@@H](c2cncnc2)C[C@@H](O)[C@H]1O)c1ccccc1 ZINC000072321593 176368574 /nfs/dbraw/zinc/36/85/74/176368574.db2.gz MCVVQESZHGBAGT-KBUPBQIOSA-N 0 0 299.330 0.484 40 0 biogenic,in-vitro CCABRN Cc1cnc(N)nc1[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000072357100 176376188 /nfs/dbraw/zinc/37/61/88/176376188.db2.gz MZZJKEFOBZOTQU-VIFPVBQESA-N 0 0 270.358 0.506 40 0 CCABRN CNc1cncc([C@@H]2CCCN2S(C)(=O)=O)n1 ZINC000072381698 176387830 /nfs/dbraw/zinc/38/78/30/176387830.db2.gz SGQCXVHEVYUUEF-VIFPVBQESA-N 0 0 256.331 0.615 40 0 CCABRN COCCC(=O)N1CCO[C@@H](c2ccncn2)C1 ZINC000072383348 176388557 /nfs/dbraw/zinc/38/85/57/176388557.db2.gz VKPFYJMYVPXVMJ-LLVKDONJSA-N 0 0 251.286 0.413 40 0 CCABRN Cn1ccnc1CN1CC[C@H](c2cc(CCO)[nH]n2)C1 ZINC000072385843 176390554 /nfs/dbraw/zinc/39/05/54/176390554.db2.gz ZGALHFABDPZBGC-NSHDSACASA-N 0 0 275.356 0.668 40 0 CCABRN Cc1nn(C)cc1S(=O)(=O)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000072385995 176391082 /nfs/dbraw/zinc/39/10/82/176391082.db2.gz FRXNEPLPDJYLQK-SNVBAGLBSA-N 0 0 295.368 0.630 40 0 CCABRN CN(C)c1nc([C@@H]2CCN(C(=O)C3CC3)C2)cc(=O)[nH]1 ZINC000072395200 176394439 /nfs/dbraw/zinc/39/44/39/176394439.db2.gz NTJCMGVCNVYZDM-SNVBAGLBSA-N 0 0 276.340 0.562 40 0 CCABRN COC(=O)c1cnn(-c2ccc3c(c2)OCO3)c1N ZINC000075440324 176710290 /nfs/dbraw/zinc/71/02/90/176710290.db2.gz FMWDSKHQJLMSHG-UHFFFAOYSA-N 0 0 261.237 0.970 40 0 CCABRN CCOC[C@@H]1CCCN(S(=O)(=O)c2cnnn2C)C1 ZINC000330172062 545029963 /nfs/dbraw/zinc/02/99/63/545029963.db2.gz XTCGPVOBYLZZGU-SNVBAGLBSA-N 0 0 288.373 0.252 40 0 CCABRN COCCNC(=O)CCc1ccc(S(N)(=O)=O)cc1 ZINC000045354950 260650812 /nfs/dbraw/zinc/65/08/12/260650812.db2.gz GNAIZTFLSKAUHO-UHFFFAOYSA-N 0 0 286.353 0.029 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)c3cc(C)n[nH]3)C[C@@H]21 ZINC000108526533 277000797 /nfs/dbraw/zinc/00/07/97/277000797.db2.gz VHKGAMUIFRZHDX-STQMWFEESA-N 0 0 292.339 0.180 40 0 CCABRN COC[C@H]1Cn2ccnc2CN([C@H]2CCOC2)C1 ZINC000107208675 277268060 /nfs/dbraw/zinc/26/80/60/277268060.db2.gz OTVSRNVXZACKOO-RYUDHWBXSA-N 0 0 251.330 0.750 40 0 CCABRN COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O ZINC000004533847 277386032 /nfs/dbraw/zinc/38/60/32/277386032.db2.gz MMHTXEATDNFMMY-WBIUFABUSA-N 0 0 292.287 0.839 40 0 biogenic,in-vitro CCABRN CC(=O)N1CCN(S(C)(=O)=O)[C@H](c2ccccc2)C1 ZINC000257274113 278043608 /nfs/dbraw/zinc/04/36/08/278043608.db2.gz NJQBFFDFHZEZCW-ZDUSSCGKSA-N 0 0 282.365 0.851 40 0 CCABRN CC(=O)NCc1cc([C@H]2CCC[N@@H+]2CC(=O)[O-])ccn1 ZINC000257298152 278124235 /nfs/dbraw/zinc/12/42/35/278124235.db2.gz RKKMSHIBJCTAKU-CYBMUJFWSA-N 0 0 277.324 0.939 40 0 CCABRN CC(=O)[C@H](C)C(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=O)N[C@]12C ZINC000001855904 278233818 /nfs/dbraw/zinc/23/38/18/278233818.db2.gz OUQMTPPQUKTVHA-YLJLNXRRSA-N 0 0 296.327 0.193 40 0 CCABRN CCCn1c(S)nc2c1n(C)c(=O)n(C)c2=O ZINC000005807498 278992715 /nfs/dbraw/zinc/99/27/15/278992715.db2.gz XLCDSXWWBCDGNY-UHFFFAOYSA-N 0 0 254.315 0.132 40 0 CCABRN CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O)O1 ZINC000003956912 281416900 /nfs/dbraw/zinc/41/69/00/281416900.db2.gz KEJGAYKWRDILTF-MQIGXGKASA-N 0 0 260.286 0.375 40 0 in-vitro CCABRN CCn1c2nsc(NC)c2c(=O)n(CC)c1=O ZINC000001866003 281615550 /nfs/dbraw/zinc/61/55/50/281615550.db2.gz AEOBTGVPGXANPC-UHFFFAOYSA-N 0 0 254.315 0.701 40 0 CCABRN CN(C)C(=O)c1cnc2n1CCN([C@@H]1CCOC1)C2 ZINC000247946941 282013074 /nfs/dbraw/zinc/01/30/74/282013074.db2.gz BBXTYIWVPANHDS-SNVBAGLBSA-N 0 0 264.329 0.189 40 0 CCABRN CN1CCN(S(=O)(=O)c2ccoc2)C(C)(C)C1=O ZINC000286002390 290052761 /nfs/dbraw/zinc/05/27/61/290052761.db2.gz NSKBYWIYJIYVOU-UHFFFAOYSA-N 0 0 272.326 0.521 40 0 CCABRN C[C@H]1CC(=O)N=C(S[C@@H]2CCS(=O)(=O)C2)N1 ZINC000005533264 290322050 /nfs/dbraw/zinc/32/20/50/290322050.db2.gz CHMSYQJCTTXLJQ-NKWVEPMBSA-N 0 0 262.356 0.171 40 0 CCABRN CO[C@@H]1COC2(C1)CCN(S(=O)(=O)C1CC1)CC2 ZINC000096093167 293834497 /nfs/dbraw/zinc/83/44/97/293834497.db2.gz GSXHOKPEMBBLPS-JTQLQIEISA-N 0 0 275.370 0.749 40 0 CCABRN Nc1c(O)nc2ccc(Br)cn2c1=O ZINC000016448855 295347183 /nfs/dbraw/zinc/34/71/83/295347183.db2.gz PMJYEHIMPAJICZ-UHFFFAOYSA-N 0 0 256.059 0.745 40 0 CCABRN C[C@@]1(CO)C[C@@H]2[C@H](C1)[C@H](O)C1=C(C[C@]2(C)O)C(=O)OC1 ZINC000252504701 297902018 /nfs/dbraw/zinc/90/20/18/297902018.db2.gz DBKIEMOKQWYZOA-ATDWNOGJSA-N 0 0 282.336 0.380 40 0 biogenic,in-vitro CCABRN C[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000016789915 300376276 /nfs/dbraw/zinc/37/62/76/300376276.db2.gz MPMQPTGUEQHLLA-ONGXEEELSA-N 0 0 274.363 0.893 40 0 CCABRN Cc1nc([C@@H]2COCCN2C(=O)c2cnco2)cc(=O)[nH]1 ZINC000257254781 302612696 /nfs/dbraw/zinc/61/26/96/302612696.db2.gz KEQOTXDOIQRJET-JTQLQIEISA-N 0 0 290.279 0.692 40 0 CCABRN Cn1cnnc1[C@@H]1CCCN1S(=O)(=O)c1cn[nH]c1 ZINC000072364567 303037227 /nfs/dbraw/zinc/03/72/27/303037227.db2.gz VMMJUKJBGDJSRO-VIFPVBQESA-N 0 0 282.329 0.064 40 0 CCABRN O=C(CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)N1CCCC1 ZINC000004537352 303601539 /nfs/dbraw/zinc/60/15/39/303601539.db2.gz OAEWNMZGCXRUSP-NIFPGPBJSA-N 0 0 276.336 0.640 40 0 CCABRN CC(=O)O[C@]1(C)OC(=O)[C@@H](CC(C)C)N1[N+](=O)[O-] ZINC000005716362 326816901 /nfs/dbraw/zinc/81/69/01/326816901.db2.gz YRLRGYRAMRQBDB-PSASIEDQSA-N 0 0 260.246 0.688 40 0 CCABRN CC[C@H](CO)NC(=O)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000243438441 334166287 /nfs/dbraw/zinc/16/62/87/334166287.db2.gz NAJDWYFZDSEEPV-GMTAPVOTSA-N 0 0 256.346 0.568 40 0 CCABRN Cc1nc(C)c(S(=O)(=O)NCC(F)(F)CO)s1 ZINC000184291946 526738039 /nfs/dbraw/zinc/73/80/39/526738039.db2.gz IXBZXUMDUYTMPK-UHFFFAOYSA-N 0 0 286.325 0.666 40 0 CCABRN C[C@@H](CCS(C)(=O)=O)Nc1ccnc(N(C)C)n1 ZINC000675551367 545328299 /nfs/dbraw/zinc/32/82/99/545328299.db2.gz VGDSRSLXQPNHIZ-VIFPVBQESA-N 0 0 272.374 0.778 40 0 CCABRN CC(C)n1cc(N)c(C(=O)NCCCN2CCOCC2)n1 ZINC000685936784 570388514 /nfs/dbraw/zinc/38/85/14/570388514.db2.gz YJNZDMOUHPRZLF-UHFFFAOYSA-N 0 0 295.387 0.498 40 0 CCABRN N[C@@H](c1nc(Cn2cncn2)n[nH]1)c1ccc(F)cc1 ZINC000095533281 185006660 /nfs/dbraw/zinc/00/66/60/185006660.db2.gz ATLDVXUOTDLEEG-LLVKDONJSA-N 0 0 273.275 0.632 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)C2CC=CC2)[C@@H]2CCO[C@@H]21 ZINC000108524662 290616750 /nfs/dbraw/zinc/61/67/50/290616750.db2.gz DDOBRHSTSYAARV-QJPTWQEYSA-N 0 0 264.325 0.315 40 0 CCABRN Cc1nc([C@@H]2C[C@H]3CN(S(=O)(=O)C4CC4)C[C@H]3O2)no1 ZINC000096045872 185071298 /nfs/dbraw/zinc/07/12/98/185071298.db2.gz NGTJOWJLRJPPAZ-INTQDDNPSA-N 0 0 299.352 0.632 40 0 CCABRN O=S(=O)(C1CC1)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096054024 185076206 /nfs/dbraw/zinc/07/62/06/185076206.db2.gz OLDSUYVJUCBMPX-PHIMTYICSA-N 0 0 294.380 0.337 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccccn1)CC2 ZINC000096062209 185083006 /nfs/dbraw/zinc/08/30/06/185083006.db2.gz NPTSTXDNNWEHGB-NSHDSACASA-N 0 0 289.335 0.591 40 0 CCABRN COCC(=O)N1CCn2c(Cn3cncn3)cnc2[C@@H]1C ZINC000096062119 185083075 /nfs/dbraw/zinc/08/30/75/185083075.db2.gz RFOQPLBEGSLISW-JTQLQIEISA-N 0 0 290.327 0.073 40 0 CCABRN CC(=O)N1CCC2(CN(C(=O)[C@H]3CCOC3)C2)C1 ZINC000096070878 185086924 /nfs/dbraw/zinc/08/69/24/185086924.db2.gz RQXJDOMHCUVTAC-NSHDSACASA-N 0 0 252.314 0.104 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@@H]2CN(c3ncccn3)C[C@H]1O2 ZINC000096252802 349619265 /nfs/dbraw/zinc/61/92/65/349619265.db2.gz KFFKOKNIFPGBGQ-OUAUKWLOSA-N 0 0 262.313 0.159 40 0 CCABRN CN(C)Cc1nnc2n1CCCN(C(=O)c1c[nH]cn1)C2 ZINC000096084749 282150712 /nfs/dbraw/zinc/15/07/12/282150712.db2.gz KRKFRHWXNFHZQW-UHFFFAOYSA-N 0 0 289.343 0.109 40 0 CCABRN COc1ccc(CN2C(=O)C3=C(C)NN[C@@H]3C2=O)cc1 ZINC000100950043 349660826 /nfs/dbraw/zinc/66/08/26/349660826.db2.gz VROMSUKUYRSOCA-NEPJUHHUSA-N 0 0 273.292 0.528 40 0 CCABRN CCCCn1s/c(=N\C)n(CC(=O)OCC)c1=O ZINC000103693356 349703990 /nfs/dbraw/zinc/70/39/90/349703990.db2.gz YJCCXDLMCJBQMM-BENRWUELSA-N 0 0 273.358 0.605 40 0 CCABRN COc1ccc(OC)c(-n2ncc3c2ncn(N)c3=O)c1 ZINC000085397898 179050524 /nfs/dbraw/zinc/05/05/24/179050524.db2.gz BQMFBJSPSNUNKF-UHFFFAOYSA-N 0 0 287.279 0.313 40 0 CCABRN O=C(COc1ccc(F)cc1)N[C@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468972 179073934 /nfs/dbraw/zinc/07/39/34/179073934.db2.gz SPVRCZURTFKUCT-UFGOTCBOSA-N 0 0 283.299 0.453 40 0 CCABRN O=C(COC(=O)c1ccco1)NC[C@H]1CCCO1 ZINC000001381091 347954233 /nfs/dbraw/zinc/95/42/33/347954233.db2.gz ALXJJTHTDAEDAN-SECBINFHSA-N 0 0 253.254 0.732 40 0 CCABRN COC(=O)C1=[N+]([O-])c2ccccc2[C@H]1[C@H](O)C(=O)OC ZINC000001590402 347957740 /nfs/dbraw/zinc/95/77/40/347957740.db2.gz CAIXDWSEGYEVLC-KOLCDFICSA-N 0 0 279.248 0.074 40 0 CCABRN C[C@H]1CCC(O)=C(C(=O)C[C@@H]2CC(=O)NC2=O)C1 ZINC000001646963 347958748 /nfs/dbraw/zinc/95/87/48/347958748.db2.gz UTGHRSAEFPGUFV-DJLDLDEBSA-N 0 0 251.282 0.614 40 0 CCABRN CCNc1ncc2nc(C(=O)OCC)c(=O)n(CC)c2n1 ZINC000001628383 347959001 /nfs/dbraw/zinc/95/90/01/347959001.db2.gz DUDINGOUJXFVDD-UHFFFAOYSA-N 0 0 291.311 0.815 40 0 CCABRN CCN1C(=O)C[C@H](S[C@H]2CC(=O)N(CC)C2=O)C1=O ZINC000001703892 347960817 /nfs/dbraw/zinc/96/08/17/347960817.db2.gz HXYLUVMHPKKLPO-YUMQZZPRSA-N 0 0 284.337 0.014 40 0 CCABRN CCOC(=O)C(O)=C(C(=O)OCC)[C@H](C)C(=O)OCC ZINC000001733683 347961529 /nfs/dbraw/zinc/96/15/29/347961529.db2.gz RYNYXETZYVJRKY-DTWKUNHWSA-N 0 0 288.296 0.497 40 0 CCABRN CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@@H]1C(C)C ZINC000002036222 347964908 /nfs/dbraw/zinc/96/49/08/347964908.db2.gz GHUDFDQSAFRDJZ-SECBINFHSA-N 0 0 271.313 0.644 40 0 CCABRN O=C1N[C@@](O)(C(F)(F)F)C(=O)N[C@@H]1Cc1ccccc1 ZINC000002503857 347968053 /nfs/dbraw/zinc/96/80/53/347968053.db2.gz KHNVHJPJQJIRRS-KCJUWKMLSA-N 0 0 288.225 0.095 40 0 CCABRN CNC(=O)CSc1nnnn1-c1cccc(OC)c1 ZINC000000415253 347946367 /nfs/dbraw/zinc/94/63/67/347946367.db2.gz IKTVEIGTVBIAAC-UHFFFAOYSA-N 0 0 279.325 0.509 40 0 CCABRN Cc1nnc(SCC(N)=O)n1C[C@@H]1CCCO1 ZINC000000420986 347947279 /nfs/dbraw/zinc/94/72/79/347947279.db2.gz UZFOITZVHHHFAV-QMMMGPOBSA-N 0 0 256.331 0.343 40 0 CCABRN COc1cc(C(=S)N2CCN(CCO)CC2)ccc1O ZINC000013547459 348027691 /nfs/dbraw/zinc/02/76/91/348027691.db2.gz UDSQVGABLBBJCP-UHFFFAOYSA-N 0 0 296.392 0.686 40 0 CCABRN CCS(=O)(=O)N1CCO[C@@H]2[C@H](Cn3cccn3)CC[C@@H]21 ZINC000253490476 352536468 /nfs/dbraw/zinc/53/64/68/352536468.db2.gz IVDSREPZQQNFEC-RWMBFGLXSA-N 0 0 299.396 0.712 40 0 CCABRN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@@H]12 ZINC000010004044 348014589 /nfs/dbraw/zinc/01/45/89/348014589.db2.gz PIUYAKKWZBNDBA-BLTAXRJOSA-N 0 0 270.288 0.910 40 0 CCABRN NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1 ZINC000013108222 348024581 /nfs/dbraw/zinc/02/45/81/348024581.db2.gz DAHUJHJLQMJDJH-UHFFFAOYSA-N 0 0 262.313 0.321 40 0 aggregator CCABRN CCOC(=O)[C@@H]1CS[C@H](c2c(CO)cnc(C)c2O)N1 ZINC000013214940 348025580 /nfs/dbraw/zinc/02/55/80/348025580.db2.gz LHRDSMYOJHQUCW-JOYOIKCWSA-N 0 0 298.364 0.855 40 0 CCABRN CCCCSc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000013284627 348026546 /nfs/dbraw/zinc/02/65/46/348026546.db2.gz WVXHRPNRQMJLPT-UHFFFAOYSA-N 0 0 268.342 0.853 40 0 CCABRN C[C@@H]1CCCC[C@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496170 348063847 /nfs/dbraw/zinc/06/38/47/348063847.db2.gz GKHUOBDFRYDDAG-ZYHUDNBSSA-N 0 0 286.397 0.883 40 0 CCABRN Cc1nc(SCC(=O)N[C@@H]2CCCNC2=O)oc1C ZINC000019559450 348065180 /nfs/dbraw/zinc/06/51/80/348065180.db2.gz RHGPWRUCANETLK-SECBINFHSA-N 0 0 283.353 0.778 40 0 CCABRN CN(C)S(=O)(=O)N1CCO[C@H](c2ccccn2)C1 ZINC000019695460 348067332 /nfs/dbraw/zinc/06/73/32/348067332.db2.gz ZELUVTZWALWMBF-NSHDSACASA-N 0 0 271.342 0.261 40 0 CCABRN CC[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)ncn2C ZINC000019718362 348068098 /nfs/dbraw/zinc/06/80/98/348068098.db2.gz FRPAFECUJLHWBW-LBPRGKRZSA-N 0 0 286.335 0.924 40 0 CCABRN CNC(=O)[C@]1(C)CCCN(C(=O)CCc2nc(C)no2)C1 ZINC000019745948 348068618 /nfs/dbraw/zinc/06/86/18/348068618.db2.gz ABZQXYDWOHGLCU-CQSZACIVSA-N 0 0 294.355 0.685 40 0 CCABRN COCC(=O)NCC[C@H]1CCCCN1C(=O)c1cc[nH]n1 ZINC000019749044 348069349 /nfs/dbraw/zinc/06/93/49/348069349.db2.gz ZJUVEGYJEPQEOC-LLVKDONJSA-N 0 0 294.355 0.557 40 0 CCABRN CCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000020041907 348075652 /nfs/dbraw/zinc/07/56/52/348075652.db2.gz OLSFXJBDGSBRPG-GFCCVEGCSA-N 0 0 298.364 0.740 40 0 CCABRN COc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(C)(C)O ZINC000014589860 348036406 /nfs/dbraw/zinc/03/64/06/348036406.db2.gz PCSZTTAMZGNQNB-UONOGXRCSA-N 0 0 294.303 0.967 40 0 biogenic,in-vitro CCABRN COc1cc(OC)c(C(=O)[C@H]([NH3+])CC(=O)[O-])c(OC)c1 ZINC000016698363 348050257 /nfs/dbraw/zinc/05/02/57/348050257.db2.gz RVHCZLMCQTZLKM-MRVPVSSYSA-N 0 0 283.280 0.697 40 0 CCABRN Cc1nc2n(n1)[C@@H](C(=O)NCc1ccco1)CC(=O)N2 ZINC000017007390 348051825 /nfs/dbraw/zinc/05/18/25/348051825.db2.gz NGWKWPRRGAMECL-SECBINFHSA-N 0 0 275.268 0.379 40 0 CCABRN C/C=C\C(=O)NCCN1CCN(C(=O)/C=C\C)CC1 ZINC000017300805 348053663 /nfs/dbraw/zinc/05/36/63/348053663.db2.gz UEPDQEHSYFDDDK-GLIMQPGKSA-N 0 0 265.357 0.399 40 0 CCABRN CCOCCCNC(=O)Cn1nnc2ccccc21 ZINC000028224685 348105845 /nfs/dbraw/zinc/10/58/45/348105845.db2.gz CQTVXQNXFSRSQT-UHFFFAOYSA-N 0 0 262.313 0.974 40 0 CCABRN Cn1ccs/c1=N\C(=O)CCNC(=O)c1ccco1 ZINC000036829993 348172121 /nfs/dbraw/zinc/17/21/21/348172121.db2.gz RQPXSSRPJMVWJR-OWBHPGMISA-N 0 0 279.321 0.927 40 0 CCABRN C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@H]12 ZINC000039385595 348229957 /nfs/dbraw/zinc/22/99/57/348229957.db2.gz OQHBEPUPFFEDIQ-VPCXQMTMSA-N 0 0 286.259 0.113 40 0 CCABRN CC(=O)N1CCC[C@]2(C1)CN(C(=O)[C@H]1CCCO1)CCO2 ZINC000063527716 348687626 /nfs/dbraw/zinc/68/76/26/348687626.db2.gz GATRCBHPOVCPCS-HIFRSBDPSA-N 0 0 296.367 0.405 40 0 CCABRN COC(=O)c1cc(C)nc(N2CCC(O)CC2)n1 ZINC000072220967 348916187 /nfs/dbraw/zinc/91/61/87/348916187.db2.gz NYKPYTBPUSDNPF-UHFFFAOYSA-N 0 0 251.286 0.533 40 0 CCABRN CN1C(=O)[C@@H]2CC[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000001850200 282660362 /nfs/dbraw/zinc/66/03/62/282660362.db2.gz RCQTYKCIVZQRKC-WDEREUQCSA-N 0 0 286.291 0.106 40 0 CCABRN COC(OC)OCn1ncc2ccn3nnnc3c21 ZINC000104948201 186032885 /nfs/dbraw/zinc/03/28/85/186032885.db2.gz VZQODHDRKBHXBY-UHFFFAOYSA-N 0 0 264.245 0.025 40 0 CCABRN CC(=O)N1CCO[C@H]2CCN(C(=O)C3CCOCC3)C[C@@H]21 ZINC000108524802 186221129 /nfs/dbraw/zinc/22/11/29/186221129.db2.gz AJZKVPJQFVEVCF-KBPBESRZSA-N 0 0 296.367 0.261 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccsc2)[C@@H]2CCO[C@@H]21 ZINC000108527229 186221304 /nfs/dbraw/zinc/22/13/04/186221304.db2.gz KIRMPNVXZCIHBG-HBNTYKKESA-N 0 0 280.349 0.724 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)NCCCOC(C)C ZINC000175721087 351140180 /nfs/dbraw/zinc/14/01/80/351140180.db2.gz GPRQIHFSNHWAJQ-UHFFFAOYSA-N 0 0 280.390 0.199 40 0 CCABRN CS(=O)(=O)c1ncc2c(n1)C[C@H](C(F)F)CC2=O ZINC000217650212 351949127 /nfs/dbraw/zinc/94/91/27/351949127.db2.gz JYBXSONXUBDTGA-YFKPBYRVSA-N 0 0 276.264 0.890 40 0 CCABRN COC[C@@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O ZINC000218137224 351955313 /nfs/dbraw/zinc/95/53/13/351955313.db2.gz HUWOEIJRDUXSEU-RWMBFGLXSA-N 0 0 299.348 0.270 40 0 CCABRN CCCNc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000218767245 351961817 /nfs/dbraw/zinc/96/18/17/351961817.db2.gz YSICXIDXQXGFPR-WCBMZHEXSA-N 0 0 268.317 0.222 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)N(C)Cc1ccccc1 ZINC000225962892 352018712 /nfs/dbraw/zinc/01/87/12/352018712.db2.gz RVSPKDUJXJNTAN-UHFFFAOYSA-N 0 0 299.396 0.383 40 0 CCABRN Cc1cc(CN2Cc3cncn3[C@H](C(=O)N(C)C)C2)no1 ZINC000248007696 352429203 /nfs/dbraw/zinc/42/92/03/352429203.db2.gz OWKVMJSRWVMQBV-ZDUSSCGKSA-N 0 0 289.339 0.825 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2ccoc2C)Cc2ccnn21 ZINC000248007766 352429361 /nfs/dbraw/zinc/42/93/61/352429361.db2.gz HRWRPKWIFGBFIL-GFCCVEGCSA-N 0 0 288.307 0.728 40 0 CCABRN COCC(=O)NC[C@H]1CN(C(C)C)Cc2cncn21 ZINC000248025993 352430131 /nfs/dbraw/zinc/43/01/31/352430131.db2.gz WGQGHZDZMBNLBY-LBPRGKRZSA-N 0 0 266.345 0.411 40 0 CCABRN CCO[C@H]1Cn2cccc2CN(C(=O)COC)C1 ZINC000575403192 359042933 /nfs/dbraw/zinc/04/29/33/359042933.db2.gz FLNRXILWNOASFZ-LBPRGKRZSA-N 0 0 252.314 0.882 40 0 CCABRN Cc1c(CN2Cc3ncn(C)c3C[C@@H]2CO)cnn1C ZINC000585094607 359246376 /nfs/dbraw/zinc/24/63/76/359246376.db2.gz FKISYTIXFRAWFI-GFCCVEGCSA-N 0 0 275.356 0.381 40 0 CCABRN CNC(=O)CC[C@]1(O)CCCN(C(=O)c2ccccn2)C1 ZINC000585275682 359258058 /nfs/dbraw/zinc/25/80/58/359258058.db2.gz IAZQFIPSILNILR-OAHLLOKOSA-N 0 0 291.351 0.575 40 0 CCABRN CO[C@@H]1COC[C@@H](CNC(=O)CCn2cccc2)[C@@H]1O ZINC000585285309 359260784 /nfs/dbraw/zinc/26/07/84/359260784.db2.gz NXHMZSACGORKHH-BZPMIXESSA-N 0 0 282.340 0.017 40 0 CCABRN CO[C@@H]1COC[C@@H](N(C)C(=O)CCc2ccccc2)[C@@H]1O ZINC000585287003 359260959 /nfs/dbraw/zinc/26/09/59/359260959.db2.gz QOGIDXMZABTIEY-FMKPAKJESA-N 0 0 293.363 0.852 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)C=Cc2c[nH]cn2)[C@H]1O ZINC000585290947 359262167 /nfs/dbraw/zinc/26/21/67/359262167.db2.gz JFJZQRFLMGVXNI-SZXPGBEWSA-N 0 0 265.313 0.420 40 0 CCABRN O=C(N[C@@H]1CCc2[nH]c(=O)ccc2C1)c1ccc[nH]1 ZINC000096067535 284098175 /nfs/dbraw/zinc/09/81/75/284098175.db2.gz CGRCPXUTOPRUNV-SNVBAGLBSA-N 0 0 257.293 0.990 40 0 CCABRN O=C(c1cc(=O)c2ccccc2o1)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000075162398 296168264 /nfs/dbraw/zinc/16/82/64/296168264.db2.gz DOAVRJUMKITMEC-PSASIEDQSA-N 0 0 285.255 0.933 40 0 CCABRN CC(=O)N1CCNC[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000257200320 190010482 /nfs/dbraw/zinc/01/04/82/190010482.db2.gz ACVZSIMKKCYBKW-AWEZNQCLSA-N 0 0 293.342 0.305 40 0 CCABRN Cc1c[nH]c([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1 ZINC000257200784 190010645 /nfs/dbraw/zinc/01/06/45/190010645.db2.gz AEWSFNOEQRFYHU-NSHDSACASA-N 0 0 275.312 0.665 40 0 CCABRN O=C(c1ccncn1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257200315 190011071 /nfs/dbraw/zinc/01/10/71/190011071.db2.gz ACVRNLIJKXAJCM-ZIAGYGMSSA-N 0 0 285.303 0.741 40 0 CCABRN CNC(=O)C1CCN(C(=O)c2ccn(C)n2)CC1 ZINC000257210640 190012591 /nfs/dbraw/zinc/01/25/91/190012591.db2.gz BVOFCSACHXVEEF-UHFFFAOYSA-N 0 0 250.302 0.018 40 0 CCABRN CCCS(=O)(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257214152 190013454 /nfs/dbraw/zinc/01/34/54/190013454.db2.gz CKVCSPKMLSGFNF-CHWSQXEVSA-N 0 0 285.365 0.850 40 0 CCABRN O=C(CN1CCC[C@H](c2cnccn2)C1)N1CCOCC1 ZINC000257219540 190013911 /nfs/dbraw/zinc/01/39/11/190013911.db2.gz DHDNEXSANZYXSB-ZDUSSCGKSA-N 0 0 290.367 0.515 40 0 CCABRN O=C(COc1ccc(F)cc1F)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257219623 190013963 /nfs/dbraw/zinc/01/39/63/190013963.db2.gz DHLQQRXZIGNZNM-GIPNMCIBSA-N 0 0 287.262 0.344 40 0 CCABRN O=C(c1cccnn1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257226870 190015498 /nfs/dbraw/zinc/01/54/98/190015498.db2.gz FMMUFFNKCYZCIW-ZIAGYGMSSA-N 0 0 285.303 0.741 40 0 CCABRN CC(C)S(=O)(=O)N(C)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257235592 190017270 /nfs/dbraw/zinc/01/72/70/190017270.db2.gz GYNCWKQVUYPMNO-IJLUTSLNSA-N 0 0 287.385 0.618 40 0 CCABRN COCC(=O)N[C@@H]1CN(Cc2ccc(Cl)cn2)C[C@H]1O ZINC000257254198 190020785 /nfs/dbraw/zinc/02/07/85/190020785.db2.gz KCDNDXGAGIKFPM-VXGBXAGGSA-N 0 0 299.758 0.043 40 0 CCABRN Cc1ccnc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 ZINC000257249396 190020233 /nfs/dbraw/zinc/02/02/33/190020233.db2.gz JICOKHQIIUXYBT-ZDUSSCGKSA-N 0 0 290.367 0.781 40 0 CCABRN Cc1cccnc1C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257251472 190020329 /nfs/dbraw/zinc/02/03/29/190020329.db2.gz JQXRXTJSDHQVML-CKYFFXLPSA-N 0 0 250.298 0.394 40 0 CCABRN Cc1cccc(C)c1OCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257267754 190022848 /nfs/dbraw/zinc/02/28/48/190022848.db2.gz MIPULXLGVSSNKA-YRGRVCCFSA-N 0 0 279.336 0.683 40 0 CCABRN O=C(Cn1cccnc1=O)N1CCC[C@@H](c2cnccn2)C1 ZINC000257271548 190024071 /nfs/dbraw/zinc/02/40/71/190024071.db2.gz MYTKNWBMBHPFBB-GFCCVEGCSA-N 0 0 299.334 0.440 40 0 CCABRN O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000257285861 190026856 /nfs/dbraw/zinc/02/68/56/190026856.db2.gz PJEZCGYWGGWGBY-SNVBAGLBSA-N 0 0 289.295 0.978 40 0 CCABRN CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1ccc(F)cc1 ZINC000257307648 190031451 /nfs/dbraw/zinc/03/14/51/190031451.db2.gz SZQQPNIMBFBXLQ-LBPRGKRZSA-N 0 0 279.315 0.328 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)C2CCCC2)C1 ZINC000257292686 190028054 /nfs/dbraw/zinc/02/80/54/190028054.db2.gz QMOMELIVIUUFPZ-CYBMUJFWSA-N 0 0 295.383 0.230 40 0 CCABRN Cn1cnc(C(=O)NCc2ccnc([C@H]3CCCO3)n2)c1 ZINC000257295829 190028807 /nfs/dbraw/zinc/02/88/07/190028807.db2.gz RABPGBXQTLRCFS-GFCCVEGCSA-N 0 0 287.323 0.992 40 0 CCABRN Cc1c[nH]c([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257297504 190028942 /nfs/dbraw/zinc/02/89/42/190028942.db2.gz RHNGWJFGLYOAEU-SECBINFHSA-N 0 0 273.296 0.431 40 0 CCABRN CCn1cc(C(=O)N2CCO[C@@](C)(C(=O)NC)C2)c(C)n1 ZINC000257311120 190032100 /nfs/dbraw/zinc/03/21/00/190032100.db2.gz UIBWASUMIBDTKB-CQSZACIVSA-N 0 0 294.355 0.189 40 0 CCABRN O=S(=O)(c1cn[nH]c1)N1CCC[C@@H]1c1ccncn1 ZINC000257315541 190032928 /nfs/dbraw/zinc/03/29/28/190032928.db2.gz VBWUMPUPYSFMMB-LLVKDONJSA-N 0 0 279.325 0.726 40 0 CCABRN Cc1cccc2nc(C(=O)N[C@@H]3CCC[C@@H](O)[C@@H]3O)cn21 ZINC000257319204 190033509 /nfs/dbraw/zinc/03/35/09/190033509.db2.gz VRGWICFWCQJJCR-MPKXVKKWSA-N 0 0 289.335 0.647 40 0 CCABRN Cn1cnc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)c1 ZINC000257332397 190035461 /nfs/dbraw/zinc/03/54/61/190035461.db2.gz XXDNFIRLCLQSDK-AAEUAGOBSA-N 0 0 265.313 0.176 40 0 CCABRN O=C(c1ncc[nH]1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257336645 190035975 /nfs/dbraw/zinc/03/59/75/190035975.db2.gz YPIYUGXERKHJLL-VXGBXAGGSA-N 0 0 291.282 0.813 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(C)C ZINC000257336047 190036703 /nfs/dbraw/zinc/03/67/03/190036703.db2.gz YMXRCTNXJGMIIQ-ZDUSSCGKSA-N 0 0 290.367 0.362 40 0 CCABRN Cn1nccc1C(=O)N1CCO[C@@H](Cc2cccnc2)C1 ZINC000257340186 190036829 /nfs/dbraw/zinc/03/68/29/190036829.db2.gz ZEYLUWFFIGCQFS-ZDUSSCGKSA-N 0 0 286.335 0.899 40 0 CCABRN CNc1nccnc1[C@@H]1CN(C(=O)c2cnco2)CCO1 ZINC000257342002 190036906 /nfs/dbraw/zinc/03/69/06/190036906.db2.gz ZMRNUMBOOKZNAE-JTQLQIEISA-N 0 0 289.295 0.720 40 0 CCABRN O=C(c1cccnc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257236717 296264583 /nfs/dbraw/zinc/26/45/83/296264583.db2.gz HDJUDFNIKUMGES-JSGCOSHPSA-N 0 0 262.309 0.838 40 0 CCABRN CCOC(=O)c1cnc(CN2CCOCC2)nc1C ZINC000072221003 256706585 /nfs/dbraw/zinc/70/65/85/256706585.db2.gz ZHNKINPDDHHEHV-UHFFFAOYSA-N 0 0 265.313 0.794 40 0 CCABRN CN(C)CC[NH2+]Cc1ccc(OCC(=O)[O-])cc1 ZINC000062716804 256722802 /nfs/dbraw/zinc/72/28/02/256722802.db2.gz ZOVFXOVOETVJFN-UHFFFAOYSA-N 0 0 252.314 0.801 40 0 CCABRN O=C1[C@@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000005603872 256799843 /nfs/dbraw/zinc/79/98/43/256799843.db2.gz HBXBVPGYGGGNQS-BCFCROPCSA-N 0 0 273.288 0.164 40 0 CCABRN c1ncn(Cc2cn3c(n2)CN(C[C@@H]2CCOC2)CC3)n1 ZINC000096197384 256817615 /nfs/dbraw/zinc/81/76/15/256817615.db2.gz FFSAHZVJZKGCEH-LBPRGKRZSA-N 0 0 288.355 0.375 40 0 CCABRN CS(=O)(=O)N1CCC2(CN(C(=O)C3CCC3)C2)C1 ZINC000096202612 256823168 /nfs/dbraw/zinc/82/31/68/256823168.db2.gz JVQHCSQFANAXLJ-UHFFFAOYSA-N 0 0 272.370 0.280 40 0 CCABRN COC[C@@H]1Cn2cncc2CN(C(=O)c2ncccn2)C1 ZINC000096206636 256823530 /nfs/dbraw/zinc/82/35/30/256823530.db2.gz BFKMWQVMZVHPFP-NSHDSACASA-N 0 0 287.323 0.592 40 0 CCABRN CC[C@]1(c2ccccc2)C(=O)N=C(N(C)C)NC1=O ZINC000002048368 388755911 /nfs/dbraw/zinc/75/59/11/388755911.db2.gz ASOSYSJEHVLBAA-UHFFFAOYSA-N 0 0 259.309 0.908 40 0 CCABRN CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@]3(CO)OC[C@@H]2O1 ZINC000004582407 388760538 /nfs/dbraw/zinc/76/05/38/388760538.db2.gz PSSHGMIAIUYOJF-FNOROQBZSA-N 0 0 260.286 0.377 40 0 CCABRN O=S1(=O)C[C@H]2OC(=S)N(c3ccccc3)[C@@H]2C1 ZINC000005390969 388762448 /nfs/dbraw/zinc/76/24/48/388762448.db2.gz JRDKHEGTYNJBNI-NXEZZACHSA-N 0 0 269.347 0.974 40 0 CCABRN CC(C)N1C(=S)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005613966 388764101 /nfs/dbraw/zinc/76/41/01/388764101.db2.gz KIQWKOKRTJRHST-RNFRBKRXSA-N 0 0 251.398 0.894 40 0 CCABRN C[C@@H]1CN(C(=O)Cn2ncc3cccn3c2=O)C[C@@H](C)O1 ZINC000012156307 388778597 /nfs/dbraw/zinc/77/85/97/388778597.db2.gz KFPKLFTVMCZBHS-GHMZBOCLSA-N 0 0 290.323 0.132 40 0 CCABRN Cn1c2ncn(C(=O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000060132758 388936782 /nfs/dbraw/zinc/93/67/82/388936782.db2.gz SPVIPYJMGVTZRX-UHFFFAOYSA-N 0 0 284.275 0.122 40 0 CCABRN CN1CCN(S(=O)(=O)c2c[nH]cc(Cl)c2=O)CC1 ZINC000072210791 388960659 /nfs/dbraw/zinc/96/06/59/388960659.db2.gz FAXZEIXBRBMVLI-UHFFFAOYSA-N 0 0 291.760 0.377 40 0 CCABRN Nc1nc([C@@H]2CCCN(c3cnccn3)C2)cc(=O)[nH]1 ZINC000072380906 388961724 /nfs/dbraw/zinc/96/17/24/388961724.db2.gz MSADDAXRAMOZQR-SECBINFHSA-N 0 0 272.312 0.526 40 0 CCABRN COCC[NH2+]Cc1cccc(OC)c1OCC(=O)[O-] ZINC000062716946 388938630 /nfs/dbraw/zinc/93/86/30/388938630.db2.gz YLEHUFRBGXVMTL-UHFFFAOYSA-N 0 0 269.297 0.895 40 0 CCABRN CO[C@H]1CCN(C(=O)c2ccno2)[C@H]1Cc1cnn(C)c1 ZINC000096200601 389051743 /nfs/dbraw/zinc/05/17/43/389051743.db2.gz NUSXLKDEPIBWTD-RYUDHWBXSA-N 0 0 290.323 0.880 40 0 CCABRN O=C([C@@H]1CCOC1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 ZINC000096200472 389051791 /nfs/dbraw/zinc/05/17/91/389051791.db2.gz FXIZNMQFNSHRRJ-RDBSUJKOSA-N 0 0 276.336 0.622 40 0 CCABRN COCC(=O)N1CCC[C@@]2(CCCN2S(C)(=O)=O)C1 ZINC000096215140 389052712 /nfs/dbraw/zinc/05/27/12/389052712.db2.gz DVISJNACTFVMLD-GFCCVEGCSA-N 0 0 290.385 0.049 40 0 CCABRN CO[C@@H]1COC2(C1)CCN(S(=O)(=O)N(C)C)CC2 ZINC000096217171 389053074 /nfs/dbraw/zinc/05/30/74/389053074.db2.gz NCDASGROICXTCH-JTQLQIEISA-N 0 0 278.374 0.063 40 0 CCABRN CO[C@@H]1CO[C@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 ZINC000096218368 389054414 /nfs/dbraw/zinc/05/44/14/389054414.db2.gz SNWGUFGPGVQXDK-GMXVVIOVSA-N 0 0 255.314 0.572 40 0 CCABRN c1cc(NC2CCOCC2)nc([C@H]2COCCN2)n1 ZINC000096218756 389054547 /nfs/dbraw/zinc/05/45/47/389054547.db2.gz ACBONWUSZOEKKB-LLVKDONJSA-N 0 0 264.329 0.728 40 0 CCABRN CCCC(=O)N1CC[C@@H]2[C@H](CC1)N(C)CCS2(=O)=O ZINC000096251531 389056766 /nfs/dbraw/zinc/05/67/66/389056766.db2.gz CXXHPLXGDQBACL-NWDGAFQWSA-N 0 0 288.413 0.506 40 0 CCABRN CN(C)C(=O)CN1CCc2ncnc(C3CC3)c2CC1 ZINC000096255124 389056933 /nfs/dbraw/zinc/05/69/33/389056933.db2.gz YLWHFKVYIDYTPK-UHFFFAOYSA-N 0 0 274.368 0.843 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(F)cc1 ZINC000096521989 389063987 /nfs/dbraw/zinc/06/39/87/389063987.db2.gz IKRBMZISYRRDRZ-MNOVXSKESA-N 0 0 262.302 0.655 40 0 CCABRN COc1ccc([C@@H](N)[C@H](CO)S(C)(=O)=O)cc1 ZINC000096525147 389064418 /nfs/dbraw/zinc/06/44/18/389064418.db2.gz BFEDSEZLSQEWQA-WDEREUQCSA-N 0 0 259.327 0.101 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(OC)cc1 ZINC000096525295 389064441 /nfs/dbraw/zinc/06/44/41/389064441.db2.gz CPVKOUVLXUSMSJ-NWDGAFQWSA-N 0 0 273.354 0.491 40 0 CCABRN CS(=O)(=O)C[C@@]1(c2cccc(F)c2)OC[C@@H](CO)O1 ZINC000096531708 389065247 /nfs/dbraw/zinc/06/52/47/389065247.db2.gz JUWKGVRTDIILTA-VXGBXAGGSA-N 0 0 290.312 0.431 40 0 CCABRN CC(C)(C)OC(=O)N1CC[C@]2(C1)CNC1(COC1)CO2 ZINC000306145543 389090168 /nfs/dbraw/zinc/09/01/68/389090168.db2.gz IEGCIFBJESMTDP-CQSZACIVSA-N 0 0 284.356 0.755 40 0 CCABRN CN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O ZINC000096046729 389043550 /nfs/dbraw/zinc/04/35/50/389043550.db2.gz YEKZIQWPEVTUEZ-UHFFFAOYSA-N 0 0 272.370 0.423 40 0 CCABRN O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=C[C@@]2(CO)O1 ZINC000222256532 389141319 /nfs/dbraw/zinc/14/13/19/389141319.db2.gz PTRCHJYTVZWXFU-OXIQGZBJSA-N 0 0 289.262 0.631 40 0 CCABRN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C[NH3+])C(=O)[O-])cc1 ZINC000252515875 389265129 /nfs/dbraw/zinc/26/51/29/389265129.db2.gz OGGTVMVRAZRNNO-NQBHXWOUSA-N 0 0 299.348 0.235 40 0 CCABRN C[C@H](CNC(=O)C(=O)NCCO)c1ccccc1 ZINC000408706627 389374724 /nfs/dbraw/zinc/37/47/24/389374724.db2.gz BAJGRDLNLPXAGQ-SNVBAGLBSA-N 0 0 250.298 0.015 40 0 CCABRN O=C(C1CC(O)C1)N1C[C@@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093406 390357348 /nfs/dbraw/zinc/35/73/48/390357348.db2.gz UWXCVWUTHDXMAF-SHVIVCPWSA-N 0 0 288.294 0.131 40 0 CCABRN COC(=O)[C@H]1c2ccccc2CC(=O)N1NC(C)=O ZINC000001568808 291962098 /nfs/dbraw/zinc/96/20/98/291962098.db2.gz XPKPAJXNCLKOKL-GFCCVEGCSA-N 0 0 262.265 0.337 40 0 CCABRN Cc1c(O)c(=O)ccn1CCN1CCN(C)CC1 ZINC000575410778 390838580 /nfs/dbraw/zinc/83/85/80/390838580.db2.gz GYQOQWHUMHQFHP-UHFFFAOYSA-N 0 0 251.330 0.110 40 0 CCABRN Cc1c(O)c(=O)ccn1CCN1C[C@@H](C)O[C@@H](C)C1 ZINC000575410764 390838819 /nfs/dbraw/zinc/83/88/19/390838819.db2.gz GBQCEWLFDHZPAZ-PHIMTYICSA-N 0 0 266.341 0.972 40 0 CCABRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C1(CO)CO ZINC000218354206 130768369 /nfs/dbraw/zinc/76/83/69/130768369.db2.gz ZZFZFVLYVJDSGY-MNOVXSKESA-N 0 0 290.768 0.821 40 0 CCABRN O=c1[nH]ncc(N2CCOCC2)c1Br ZINC000008622319 296526643 /nfs/dbraw/zinc/52/66/43/296526643.db2.gz ZHEGELZMEWDUKG-UHFFFAOYSA-N 0 0 260.091 0.369 40 0 CCABRN COc1ccccc1OC[C@@H]1CN(CCO)CCO1 ZINC000217490741 397434510 /nfs/dbraw/zinc/43/45/10/397434510.db2.gz NLIHXWWANJWSPT-LBPRGKRZSA-N 0 0 267.325 0.767 40 0 CCABRN CCOC[C@@]1(C(N)=S)CC[C@@H](S(C)(=O)=O)C1 ZINC000217941932 286153137 /nfs/dbraw/zinc/15/31/37/286153137.db2.gz YNNRYNCZXLRKNJ-PSASIEDQSA-N 0 0 265.400 0.893 40 0 CCABRN Cn1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)n1 ZINC000004734967 170007856 /nfs/dbraw/zinc/00/78/56/170007856.db2.gz HLAPHKOLEVPCEM-UHFFFAOYSA-N 0 0 285.259 0.831 40 0 CCABRN Cn1c(=O)cc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)n(C)c1=O ZINC000005059090 170062209 /nfs/dbraw/zinc/06/22/09/170062209.db2.gz WCWJCTRLOWHBFF-AEJSXWLSSA-N 0 0 277.324 0.459 40 0 CCABRN CN(C)c1ccc(NC(=O)C(=O)NC[C@H]2CCCO2)cc1 ZINC000005251580 170080163 /nfs/dbraw/zinc/08/01/63/170080163.db2.gz GDRZLQZKNXIOFU-CYBMUJFWSA-N 0 0 291.351 0.986 40 0 CCABRN Cc1cc(=O)[nH]c(SCC(=O)N2CCN(C)CC2)n1 ZINC000005277112 170082067 /nfs/dbraw/zinc/08/20/67/170082067.db2.gz ZUHVQDYCIIKMQR-UHFFFAOYSA-N 0 0 282.369 0.357 40 0 CCABRN COC(=O)[C@H]1CCCN1C(=O)/C(=C/C(C)C)NC(C)=O ZINC000005374290 170090374 /nfs/dbraw/zinc/09/03/74/170090374.db2.gz LGAKADQGRWTJDJ-NXIHDVOMSA-N 0 0 282.340 0.826 40 0 CCABRN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005662799 170125038 /nfs/dbraw/zinc/12/50/38/170125038.db2.gz MUFXDFWAJSPHIQ-JIMOISOXSA-N 0 0 294.351 0.878 40 0 endogenous,in-man CCABRN COc1ccc(NS(C)(=O)=O)cc1NS(C)(=O)=O ZINC000006269886 170187282 /nfs/dbraw/zinc/18/72/82/170187282.db2.gz MGQSQEVJAYNTDR-UHFFFAOYSA-N 0 0 294.354 0.438 40 0 CCABRN C[C@H]1CC(=O)N=C(SC(=O)c2cnccn2)N1 ZINC000006795608 170244934 /nfs/dbraw/zinc/24/49/34/170244934.db2.gz ZXCGSVQDKKYMJC-LURJTMIESA-N 0 0 250.283 0.614 40 0 CCABRN COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1 ZINC000007309331 170277217 /nfs/dbraw/zinc/27/72/17/170277217.db2.gz WQXGWZJEMAACPT-UHFFFAOYSA-N 0 0 286.353 0.404 40 0 CCABRN CCCOc1ccc(NC(=O)C(=O)NCCCO)cc1 ZINC000009235831 170367934 /nfs/dbraw/zinc/36/79/34/170367934.db2.gz PTQMCXSBUBVLRG-UHFFFAOYSA-N 0 0 280.324 0.913 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N([C@H]3C[C@H]4CC[C@@H]3C4)[C@@H]2C1 ZINC000009577390 170381480 /nfs/dbraw/zinc/38/14/80/170381480.db2.gz KJDKRDSDHXICOQ-HPENLJRUSA-N 0 0 286.422 0.531 40 0 CCABRN O=S1(=O)C[C@@H]2NC(=S)N([C@H]3C[C@@H]4CC[C@H]3C4)[C@@H]2C1 ZINC000009577388 170381726 /nfs/dbraw/zinc/38/17/26/170381726.db2.gz KJDKRDSDHXICOQ-ORMBPQIASA-N 0 0 286.422 0.531 40 0 CCABRN CCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C ZINC000039271059 174167848 /nfs/dbraw/zinc/16/78/48/174167848.db2.gz MNMDZSAWTQOEHX-IUCAKERBSA-N 0 0 259.302 0.920 40 0 CCABRN CCN(CC)C(=S)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040168474 174198932 /nfs/dbraw/zinc/19/89/32/174198932.db2.gz CFUKVGNCGLEYRO-VIFPVBQESA-N 0 0 264.416 0.637 40 0 CCABRN Nc1cccc(OCC(=O)NCCN2CCOCC2)c1 ZINC000040294573 174223055 /nfs/dbraw/zinc/22/30/55/174223055.db2.gz PARHABONTLFHPK-UHFFFAOYSA-N 0 0 279.340 0.096 40 0 CCABRN CNC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1 ZINC000064572949 175696201 /nfs/dbraw/zinc/69/62/01/175696201.db2.gz PQWHKDGBEATPKY-UHFFFAOYSA-N 0 0 288.394 0.775 40 0 CCABRN CN1C(=O)CO[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]21 ZINC000067897597 175800676 /nfs/dbraw/zinc/80/06/76/175800676.db2.gz VPIUPYUZRXFWSF-NEPJUHHUSA-N 0 0 278.283 0.507 40 0 biogenic,in-vitro CCABRN Cc1ccnc([C@H]2CCCN2S(=O)(=O)N(C)C)n1 ZINC000072348507 176373786 /nfs/dbraw/zinc/37/37/86/176373786.db2.gz OHJOIBLDUKCZPA-SNVBAGLBSA-N 0 0 270.358 0.728 40 0 CCABRN CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@@H]1C(N)=O ZINC000072350932 176373883 /nfs/dbraw/zinc/37/38/83/176373883.db2.gz WNHBNUNGPISMKO-CYBMUJFWSA-N 0 0 279.315 0.344 40 0 CCABRN COCC(=O)N1CCC[C@H](c2cccc(C(N)=O)n2)C1 ZINC000072356553 176375448 /nfs/dbraw/zinc/37/54/48/176375448.db2.gz CJOCSQHRVSMCAP-JTQLQIEISA-N 0 0 277.324 0.533 40 0 CCABRN CNC(=O)[C@]1(C)CN(C(=O)c2cncs2)CCO1 ZINC000072368403 176383098 /nfs/dbraw/zinc/38/30/98/176383098.db2.gz PCUPXFIZEBCPBJ-NSHDSACASA-N 0 0 269.326 0.120 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cncs2)CCN1C(C)C ZINC000072368441 176383258 /nfs/dbraw/zinc/38/32/58/176383258.db2.gz URRDYVDECMMQAW-SNVBAGLBSA-N 0 0 296.396 0.424 40 0 CCABRN CCN(CC)C(=O)Cn1c2cccnc2n(C)c1=O ZINC000072373620 176384664 /nfs/dbraw/zinc/38/46/64/176384664.db2.gz KOYMMGULOIHEPL-UHFFFAOYSA-N 0 0 262.313 0.603 40 0 CCABRN O=C(Cn1nc(-c2cccnc2)oc1=O)N1CCCCC1 ZINC000072373552 176384769 /nfs/dbraw/zinc/38/47/69/176384769.db2.gz AZLZBVBUPZNPBM-UHFFFAOYSA-N 0 0 288.307 0.911 40 0 CCABRN Cc1cncc(C2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)n1 ZINC000072385606 176390339 /nfs/dbraw/zinc/39/03/39/176390339.db2.gz PLMLFVRSNKEEIZ-UHFFFAOYSA-N 0 0 299.334 0.888 40 0 CCABRN CC(C)C(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072395199 176394339 /nfs/dbraw/zinc/39/43/39/176394339.db2.gz QNZFWKFYRPNBOZ-SNVBAGLBSA-N 0 0 278.356 0.808 40 0 CCABRN COCCN1CCN(Cc2cnc(C)nc2)CC1 ZINC000072397871 176395448 /nfs/dbraw/zinc/39/54/48/176395448.db2.gz OEJMJGROFBRXRD-UHFFFAOYSA-N 0 0 250.346 0.549 40 0 CCABRN CCCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+](C)C)c1=O ZINC000222652552 544822691 /nfs/dbraw/zinc/82/26/91/544822691.db2.gz NMVSKZDZOPFTHC-UHFFFAOYSA-N 0 0 269.301 0.097 40 0 CCABRN CC(=O)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1C(C)=O ZINC000005121124 260017143 /nfs/dbraw/zinc/01/71/43/260017143.db2.gz KFNJPTNJWNEOGS-DTIDVZRVSA-N 0 0 262.265 0.104 40 0 CCABRN CC1(C)CC(=O)C2=C(N3CCOCC3)NN[C@@H]2C1 ZINC000228920270 260316579 /nfs/dbraw/zinc/31/65/79/260316579.db2.gz CKBIWIQGUBFYBD-MWLCHTKSSA-N 0 0 251.330 0.609 40 0 CCABRN CC(=O)Oc1cc2c(c(=O)n1C)[C@H](C)N(C)C2=O ZINC000005835867 277094035 /nfs/dbraw/zinc/09/40/35/277094035.db2.gz PTJMNXOIEABTML-LURJTMIESA-N 0 0 250.254 0.457 40 0 CCABRN COCC(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1 ZINC000096055718 277195625 /nfs/dbraw/zinc/19/56/25/277195625.db2.gz HMXIUDQGNGZBEM-NWDGAFQWSA-N 0 0 275.308 0.434 40 0 CCABRN COC[C@@H]1CN(C(=O)c2cnccn2)Cc2cnn(C)c21 ZINC000096060035 277253859 /nfs/dbraw/zinc/25/38/59/277253859.db2.gz LRTQDYZMHLFEGB-NSHDSACASA-N 0 0 287.323 0.596 40 0 CCABRN COCc1noc([C@@H](C)N[C@@H]2CCCC[C@@H]2C(N)=O)n1 ZINC000131089373 277272965 /nfs/dbraw/zinc/27/29/65/277272965.db2.gz QTKBYEMQKUSUCP-KXUCPTDWSA-N 0 0 282.344 0.911 40 0 CCABRN COC(=O)c1cnc2[nH]nc(Br)c2c1 ZINC000328995140 277387175 /nfs/dbraw/zinc/38/71/75/277387175.db2.gz JGPAUNYCDKUEEZ-SCSAIBSYSA-N 0 0 256.059 0.907 40 0 CCABRN CC(=O)N1CCC[C@H]2N(S(C)(=O)=O)CCC[C@@]21C ZINC000257286993 278030898 /nfs/dbraw/zinc/03/08/98/278030898.db2.gz PNYPZSHVWBKQKH-NEPJUHHUSA-N 0 0 274.386 0.811 40 0 CCABRN CC(=O)N1CCc2ncn(C)c2[C@H]1C(=O)N1CCCC1 ZINC000096147191 278061080 /nfs/dbraw/zinc/06/10/80/278061080.db2.gz MPIQEBHURUCAAK-ZDUSSCGKSA-N 0 0 276.340 0.488 40 0 CCABRN Cn1c2[nH]c([C@H]3CC=CCC3)nc2c(=O)n(C)c1=O ZINC000017420230 279314892 /nfs/dbraw/zinc/31/48/92/279314892.db2.gz VUVQIGQQUJUTRY-QMMMGPOBSA-N 0 0 260.297 0.784 40 0 CCABRN CC1(C)Cc2[nH]c([C@@H]3OC[C@@H](O)[C@@H]3O)cc2C(=O)C1 ZINC000005462503 281369265 /nfs/dbraw/zinc/36/92/65/281369265.db2.gz NCTHVEJTPJTEPK-AGIUHOORSA-N 0 0 265.309 0.963 40 0 CCABRN CN(C)C(=O)[C@@H]1COC2(C1)CCN(c1ncccn1)CC2 ZINC000096224875 281983623 /nfs/dbraw/zinc/98/36/23/281983623.db2.gz CKNFKYQUQHRCOA-LBPRGKRZSA-N 0 0 290.367 0.940 40 0 CCABRN CN(C)C(=O)[C@]1(C)CN(C(=O)c2cccnc2)CCO1 ZINC000072355824 289028131 /nfs/dbraw/zinc/02/81/31/289028131.db2.gz BYQXQLWJVXERIC-AWEZNQCLSA-N 0 0 277.324 0.401 40 0 CCABRN CN1CC[C@@]2(CCCN(S(=O)(=O)C3CC3)CC2)C1=O ZINC000108533063 290184933 /nfs/dbraw/zinc/18/49/33/290184933.db2.gz RRJSKDSPWIIIIR-CYBMUJFWSA-N 0 0 286.397 0.813 40 0 CCABRN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC=O ZINC000217400024 293800895 /nfs/dbraw/zinc/80/08/95/293800895.db2.gz ZGOBEBJMPZUAIB-SECBINFHSA-N 0 0 257.315 0.428 40 0 CCABRN [NH3+]C[C@@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218000269 295260895 /nfs/dbraw/zinc/26/08/95/295260895.db2.gz AHZUOEZKXVJPIY-KOLCDFICSA-N 0 0 289.740 0.916 40 0 CCABRN CS(=O)(=O)N1CCCC[C@H]1c1ccnc(N)n1 ZINC000072381667 295516931 /nfs/dbraw/zinc/51/69/31/295516931.db2.gz VLSCWOVUYOKNJG-VIFPVBQESA-N 0 0 256.331 0.545 40 0 CCABRN C[C@@H]1Nc2ccccc2C(=O)N1NS(C)(=O)=O ZINC000003641444 297550215 /nfs/dbraw/zinc/55/02/15/297550215.db2.gz VASSVHRKEHNKNH-SSDOTTSWSA-N 0 0 255.299 0.365 40 0 CCABRN Cc1ccccc1N1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000217412958 302103999 /nfs/dbraw/zinc/10/39/99/302103999.db2.gz CDZUEGZSSWYEKI-KOLCDFICSA-N 0 0 266.322 0.690 40 0 CCABRN Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000004096880 333207421 /nfs/dbraw/zinc/20/74/21/333207421.db2.gz HLRUKOJSWOKCPP-SYQHCUMBSA-N 0 0 278.308 0.265 40 0 endogenous,in-man CCABRN O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC[C@H]1CCCO1 ZINC000247746995 334289995 /nfs/dbraw/zinc/28/99/95/334289995.db2.gz RVUDDSNVRBPGDE-IJLUTSLNSA-N 0 0 292.335 0.233 40 0 CCABRN C[C@@H](CNC(=O)CN1C[C@@H](C)O[C@H](C)C1)n1cncn1 ZINC000253375411 334431299 /nfs/dbraw/zinc/43/12/99/334431299.db2.gz PSDPGBXDKBJBDA-QJPTWQEYSA-N 0 0 281.360 0.065 40 0 CCABRN CCN1C2=NCCN2S(=O)(=O)c2ccccc21 ZINC000031772154 535439237 /nfs/dbraw/zinc/43/92/37/535439237.db2.gz SIBKSTKDADTZSR-UHFFFAOYSA-N 0 0 251.311 0.887 40 0 CCABRN CC1(CCCNC(=O)NCCCC[C@H]([NH3+])C(=O)[O-])N=N1 ZINC000199411347 566885298 /nfs/dbraw/zinc/88/52/98/566885298.db2.gz YGUIFRMUMYTGAV-VIFPVBQESA-N 0 0 285.348 0.830 40 0 CCABRN CO[C@H]1[C@H](C(=O)Nc2ccn(C)n2)CC[C@H]1N(C)C(C)=O ZINC000585280214 570404967 /nfs/dbraw/zinc/40/49/67/570404967.db2.gz CQMCMECADBPJDL-WZRBSPASSA-N 0 0 294.355 0.631 40 0 CCABRN O[C@@H]1C[C@H]2[C@H]3C[C@H](O)[C@H]4[C@H]5[C@@H]6[C@@H](C[C@@H]5O)[C@H]1[C@H]2[C@@H]6[C@H]34 ZINC000104290364 230393581 /nfs/dbraw/zinc/39/35/81/230393581.db2.gz XQXSPPJNMCEGCY-HFJUQUNRSA-N 0 0 262.349 0.483 40 0 CCABRN CNC(=O)[C@H]1CN(C(=O)c2cccs2)[C@@H]2CCO[C@@H]21 ZINC000108525375 290617557 /nfs/dbraw/zinc/61/75/57/290617557.db2.gz NTBSTFZZYSWBJD-IQJOONFLSA-N 0 0 280.349 0.724 40 0 CCABRN CCn1nnc2c1[C@H](COC)CN(Cc1cnn(C)c1)C2 ZINC000096060829 185082280 /nfs/dbraw/zinc/08/22/80/185082280.db2.gz OTHQFMCYQNWCEY-LBPRGKRZSA-N 0 0 290.371 0.777 40 0 CCABRN O=C(Cc1cccnc1)N1CCC[C@]2(CCC(=O)N2)C1 ZINC000096071262 185086859 /nfs/dbraw/zinc/08/68/59/185086859.db2.gz GZSFAOZBBSBNBY-HNNXBMFYSA-N 0 0 273.336 0.895 40 0 CCABRN CCc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 ZINC000096081156 185091464 /nfs/dbraw/zinc/09/14/64/185091464.db2.gz GAMDNTJPXDASHP-OLZOCXBDSA-N 0 0 294.376 0.901 40 0 CCABRN COCC(=O)N1C[C@@H]2CN(Cc3ccncc3)C(=O)[C@@H]2C1 ZINC000096080676 185091036 /nfs/dbraw/zinc/09/10/36/185091036.db2.gz GUTAEHYVKWSYQZ-CHWSQXEVSA-N 0 0 289.335 0.145 40 0 CCABRN CC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1 ZINC000096145600 185107015 /nfs/dbraw/zinc/10/70/15/185107015.db2.gz WUXBJXSYGWWSHX-CHWSQXEVSA-N 0 0 288.413 0.915 40 0 CCABRN COC(=O)c1ccc(S(C)(=O)=O)c(N)c1OC ZINC000095092889 349589786 /nfs/dbraw/zinc/58/97/86/349589786.db2.gz CPEIBUAKUKEDIS-UHFFFAOYSA-N 0 0 259.283 0.468 40 0 CCABRN O=C(C[C@H]1N[C@H]2CCCC[C@@H]2NC1=O)NC1CC1 ZINC000095117671 349591650 /nfs/dbraw/zinc/59/16/50/349591650.db2.gz NJUAPHDAYSTOMW-GARJFASQSA-N 0 0 251.330 0.054 40 0 CCABRN CNC(=O)[C@@H]1COC[C@H]2CN(C(=O)N3CCCC3)C[C@H]21 ZINC000096038606 349616953 /nfs/dbraw/zinc/61/69/53/349616953.db2.gz QUABYTGTOOEAOB-IJLUTSLNSA-N 0 0 281.356 0.143 40 0 CCABRN CCN1C(=O)C[C@@H](S[C@@H]2CC(=O)N(CC)C2=O)C1=O ZINC000100325759 349657310 /nfs/dbraw/zinc/65/73/10/349657310.db2.gz HXYLUVMHPKKLPO-HTQZYQBOSA-N 0 0 284.337 0.014 40 0 CCABRN CSC(=N)NC(=O)c1nc(Cl)c(N)nc1N ZINC000102267056 349676873 /nfs/dbraw/zinc/67/68/73/349676873.db2.gz OKNSUWJNTAEWEN-UHFFFAOYSA-N 0 0 260.710 0.322 40 0 CCABRN COc1cccc(-n2ncc3c2ncn(N)c3=N)c1 ZINC000103707147 349703682 /nfs/dbraw/zinc/70/36/82/349703682.db2.gz CLOHWYAOTVGCID-UHFFFAOYSA-N 0 0 256.269 0.424 40 0 CCABRN COC(=O)CC(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000085345261 179028242 /nfs/dbraw/zinc/02/82/42/179028242.db2.gz HVDVGWXQMAVGON-UHFFFAOYSA-N 0 0 257.286 0.986 40 0 CCABRN Nc1cc(C(=O)NC2CC2)ccc1N1CCOCC1 ZINC000225439093 136584736 /nfs/dbraw/zinc/58/47/36/136584736.db2.gz GPTDARVSROSPLF-UHFFFAOYSA-N 0 0 261.325 0.998 40 0 CCABRN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1F ZINC000000003963 347936281 /nfs/dbraw/zinc/93/62/81/347936281.db2.gz KBEMFSMODRNJHE-DGAHNEANSA-N 0 0 253.237 0.026 40 0 CCABRN OCCC[C@H](O)CCC(O)CC[C@@H](O)CCCO ZINC000001561476 347956426 /nfs/dbraw/zinc/95/64/26/347956426.db2.gz AUJRATLNOKRMKI-RYUDHWBXSA-N 0 0 264.362 0.175 40 0 CCABRN CC[C@](SCC(N)=O)(C(N)=O)c1ccccc1 ZINC000001561560 347956609 /nfs/dbraw/zinc/95/66/09/347956609.db2.gz KTRYGOHIGFWGSZ-GFCCVEGCSA-N 0 0 252.339 0.996 40 0 CCABRN Nc1nc(Cl)nc2c1ncn2[C@@H]1CC[C@@H](CO)O1 ZINC000001614294 347958727 /nfs/dbraw/zinc/95/87/27/347958727.db2.gz FNLILOONPKMGST-WDSKDSINSA-N 0 0 269.692 0.732 40 0 CCABRN COC1=C(OCc2ccccc2)C(=O)O[C@H]1[C@@H](O)CO ZINC000001683702 347960782 /nfs/dbraw/zinc/96/07/82/347960782.db2.gz AILQPWFOLPZVON-QWRGUYRKSA-N 0 0 280.276 0.340 40 0 CCABRN COC(=O)[C@H]1C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000002579369 347969725 /nfs/dbraw/zinc/96/97/25/347969725.db2.gz SSATZBUCOTXXGA-VGMNWLOBSA-N 0 0 259.302 0.824 40 0 CCABRN COc1ccccc1NC(=O)CSc1nncn1N ZINC000000300169 347944045 /nfs/dbraw/zinc/94/40/45/347944045.db2.gz PRYSYKQNIPXASP-UHFFFAOYSA-N 0 0 279.325 0.731 40 0 CCABRN CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@@H]3C1=O ZINC000004124782 347989543 /nfs/dbraw/zinc/98/95/43/347989543.db2.gz KFBGPCSVPAMFAN-YNXVLUOKSA-N 0 0 265.309 0.740 40 0 CCABRN O=C(NCCCCCO)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004497912 347996267 /nfs/dbraw/zinc/99/62/67/347996267.db2.gz MKLLXUZXYHQEPE-UHFFFAOYSA-N 0 0 294.307 0.633 40 0 CCABRN Cc1ccnc(OC[C@H]2CCS(=O)(=O)C23CN(C)C3)n1 ZINC000253480502 352536540 /nfs/dbraw/zinc/53/65/40/352536540.db2.gz XHHCCLWJRBJRKY-LLVKDONJSA-N 0 0 297.380 0.283 40 0 CCABRN Cc1n[nH]c(=O)c2c1[C@H](c1cccc(O)c1)n1nnnc1N2 ZINC000010298584 348014763 /nfs/dbraw/zinc/01/47/63/348014763.db2.gz AUTXRTSZZIECSA-NSHDSACASA-N 0 0 297.278 0.877 40 0 CCABRN CCCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000013284674 348026235 /nfs/dbraw/zinc/02/62/35/348026235.db2.gz KMPZHSHBHUBOAC-UHFFFAOYSA-N 0 0 264.329 0.703 40 0 CCABRN CNC(=S)N1CCC(NC(=O)c2ccco2)CC1 ZINC000013555864 348027094 /nfs/dbraw/zinc/02/70/94/348027094.db2.gz LNKDUNABONUPSJ-UHFFFAOYSA-N 0 0 267.354 0.978 40 0 CCABRN COC(=O)c1ccc2nc3n(c(=O)c2c1)CCN(C)CC3 ZINC000019590777 348065725 /nfs/dbraw/zinc/06/57/25/348065725.db2.gz HLSDTRVCUDONAF-UHFFFAOYSA-N 0 0 287.319 0.671 40 0 CCABRN Cc1cc(C)n(CCNC(=O)[C@H](C)n2cncn2)n1 ZINC000019574245 348066107 /nfs/dbraw/zinc/06/61/07/348066107.db2.gz MIFDREDTOKBYNF-NSHDSACASA-N 0 0 262.317 0.469 40 0 CCABRN COc1ccc(CC(=O)NCCCO)cc1OC ZINC000019780793 348070017 /nfs/dbraw/zinc/07/00/17/348070017.db2.gz JQXZFCGQDRLRIS-UHFFFAOYSA-N 0 0 253.298 0.745 40 0 CCABRN CCN1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1 ZINC000019937497 348073700 /nfs/dbraw/zinc/07/37/00/348073700.db2.gz LAFFCBBGTUPHOG-UHFFFAOYSA-N 0 0 278.356 0.093 40 0 CCABRN Cc1ncc(C(=O)NCCCN2CCOCC2)c(C)n1 ZINC000019937136 348073852 /nfs/dbraw/zinc/07/38/52/348073852.db2.gz UTJOGWODSUUZGT-UHFFFAOYSA-N 0 0 278.356 0.546 40 0 CCABRN CCNS(=O)(=O)c1cc(-c2cnnc(=O)[nH]2)ccc1C ZINC000020096237 348076797 /nfs/dbraw/zinc/07/67/97/348076797.db2.gz ROURQWOLHBOMDP-UHFFFAOYSA-N 0 0 294.336 0.851 40 0 CCABRN COC(=O)[C@H](C)Sc1nncn1[C@@H](C)C(=O)OC ZINC000016322482 348045328 /nfs/dbraw/zinc/04/53/28/348045328.db2.gz NEFVUMRZJGBMDO-BQBZGAKWSA-N 0 0 273.314 0.666 40 0 CCABRN COc1ccc(C(=O)N2CC[C@H](O)C2=O)cc1O ZINC000033886034 348148046 /nfs/dbraw/zinc/14/80/46/348148046.db2.gz VUOZPAGAAMBEGM-QMMMGPOBSA-N 0 0 251.238 0.134 40 0 CCABRN CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O ZINC000033799456 348148128 /nfs/dbraw/zinc/14/81/28/348148128.db2.gz DMEAHHGMZZKXFD-CYBMUJFWSA-N 0 0 259.309 0.961 40 0 CCABRN CS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCC2 ZINC000034551332 348150415 /nfs/dbraw/zinc/15/04/15/348150415.db2.gz DPXMBZGETHTTKD-UHFFFAOYSA-N 0 0 290.366 0.162 40 0 CCABRN NC(=O)c1ccc(NC(=O)CSc2cn[nH]n2)cc1 ZINC000059352894 348638011 /nfs/dbraw/zinc/63/80/11/348638011.db2.gz CPXGDQCBTGXVPL-UHFFFAOYSA-N 0 0 277.309 0.634 40 0 CCABRN C[C@]1(C(=O)N2CCOCC2)CCCN(c2ncccn2)C1 ZINC000072356784 348920981 /nfs/dbraw/zinc/92/09/81/348920981.db2.gz YUDQPXPUMXIJAC-HNNXBMFYSA-N 0 0 290.367 0.942 40 0 CCABRN CCOC(=S)[N-]n1nnc2ccccc2c1=O ZINC000255189159 352542003 /nfs/dbraw/zinc/54/20/03/352542003.db2.gz OCSCXSUHAIUSFR-UHFFFAOYSA-N 0 0 250.283 0.656 40 0 CCABRN C[C@H]1C[C@@H]1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1 ZINC000108527255 186221371 /nfs/dbraw/zinc/22/13/71/186221371.db2.gz VFQSSQISXHZSIX-URAGZPLESA-N 0 0 286.397 0.573 40 0 CCABRN CCCNC(=O)c1c(O)nc2c(C)cccn2c1=O ZINC000164567965 350780600 /nfs/dbraw/zinc/78/06/00/350780600.db2.gz QCUKYDYDAONFCY-UHFFFAOYSA-N 0 0 261.281 0.848 40 0 CCABRN CCOC(=O)[C@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217976449 351952606 /nfs/dbraw/zinc/95/26/06/351952606.db2.gz FIJBHZUPZXYPKD-JQWIXIFHSA-N 0 0 269.322 0.493 40 0 CCABRN COC[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218016582 351953583 /nfs/dbraw/zinc/95/35/83/351953583.db2.gz LDGJLRPBPJMXAJ-GRYCIOLGSA-N 0 0 255.339 0.541 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1CO ZINC000218148002 351955460 /nfs/dbraw/zinc/95/54/60/351955460.db2.gz HDPKGKXOHBVRTA-ICCXJUOJSA-N 0 0 284.333 0.924 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])C(=O)[O-] ZINC000218626071 351960812 /nfs/dbraw/zinc/96/08/12/351960812.db2.gz WUCPINORLLIKAH-NHCYSSNCSA-N 0 0 287.312 0.508 40 0 CCABRN Nc1ncc(C[NH2+][C@H](Cc2ccccc2)C(=O)[O-])cn1 ZINC000218759105 351961520 /nfs/dbraw/zinc/96/15/20/351961520.db2.gz GUHDTUQZRZNZDJ-GFCCVEGCSA-N 0 0 272.308 0.844 40 0 CCABRN Cc1ccccc1C(=O)Nc1nnc(S(N)(=O)=O)s1 ZINC000223845494 351990895 /nfs/dbraw/zinc/99/08/95/351990895.db2.gz CUBMJJSGLXOAQA-UHFFFAOYSA-N 0 0 298.349 0.746 40 0 CCABRN CN1Cc2ccnn2[C@@H](CC(=O)N2CCCCO2)C1 ZINC000248090009 352431531 /nfs/dbraw/zinc/43/15/31/352431531.db2.gz UZHDURKOZFKOPC-LBPRGKRZSA-N 0 0 264.329 0.814 40 0 CCABRN CN(c1cnccn1)[C@@H]1CC[C@@H]2C[N@H+](CC(=O)[O-])C[C@H]12 ZINC000257265448 352551801 /nfs/dbraw/zinc/55/18/01/352551801.db2.gz LYSAAUXTAYZSTM-GRYCIOLGSA-N 0 0 276.340 0.708 40 0 CCABRN C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@@H](O)[C@H](C)O ZINC000253389681 352532055 /nfs/dbraw/zinc/53/20/55/352532055.db2.gz WEDIEMBZPFJDNC-BEKQLFSSSA-N 0 0 298.335 0.868 40 0 biogenic,in-vitro CCABRN O=S(=O)(N1CCC[C@H]1c1cnccn1)N1CCOCC1 ZINC000257219268 352552293 /nfs/dbraw/zinc/55/22/93/352552293.db2.gz DGFDGJKCLVCBMY-LBPRGKRZSA-N 0 0 298.368 0.191 40 0 CCABRN O=C(CC1CC1)NC[C@]1(O)CCCN(c2ncccn2)C1 ZINC000257311578 352552845 /nfs/dbraw/zinc/55/28/45/352552845.db2.gz UKDQVWMIGYGKOY-OAHLLOKOSA-N 0 0 290.367 0.724 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)C(C)C)CCN1C(C)C ZINC000257312622 352553111 /nfs/dbraw/zinc/55/31/11/352553111.db2.gz UOVDHQDCNKNNDF-NSHDSACASA-N 0 0 255.362 0.310 40 0 CCABRN C[C@H](c1ccccn1)N1CCO[C@@H](CN(C)CC(N)=O)C1 ZINC000282104032 353393578 /nfs/dbraw/zinc/39/35/78/353393578.db2.gz PKHXXSVEZWCKGJ-OLZOCXBDSA-N 0 0 292.383 0.261 40 0 CCABRN O=C(NC[C@H]1CNC(=O)C1)c1cc2c([nH]1)CCCC2 ZINC000334014616 354834175 /nfs/dbraw/zinc/83/41/75/354834175.db2.gz YALMHYXNXGECFF-SECBINFHSA-N 0 0 261.325 0.759 40 0 CCABRN CCCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000088346410 260426822 /nfs/dbraw/zinc/42/68/22/260426822.db2.gz QPWAIWFQKCRPOY-UHFFFAOYSA-N 0 0 284.381 0.974 40 0 CCABRN CCNc1cc(C(F)(F)F)nc(N[C@H](C)CO)n1 ZINC000328978443 202136950 /nfs/dbraw/zinc/13/69/50/202136950.db2.gz FZYAJNDZVSMGPS-ZCFIWIBFSA-N 0 0 264.251 0.564 40 0 CCABRN CNc1cc(-c2cccnc2)nc(N[C@H](C)CO)n1 ZINC000329020839 202154578 /nfs/dbraw/zinc/15/45/78/202154578.db2.gz ODPHSTKMEBMQKX-SECBINFHSA-N 0 0 259.313 0.217 40 0 CCABRN O=C1C[C@H](c2ccc3c(c2)OCO3)N2NC=NC2=N1 ZINC000409375891 358110598 /nfs/dbraw/zinc/11/05/98/358110598.db2.gz QNCRJUNEACPNLS-MRVPVSSYSA-N 0 0 258.237 0.591 40 0 CCABRN CO[C@@H]1CO[C@@]2(C1)CCCN(C(=O)[C@@H]1[C@@H]3COC[C@@H]31)C2 ZINC000585103516 359248916 /nfs/dbraw/zinc/24/89/16/359248916.db2.gz XMMZOVUYYYYJEM-DKBOKBLXSA-N 0 0 281.352 0.675 40 0 CCABRN CO[C@@H]1CCOC2(CN(Cc3cnn(C)c3)C2)C1 ZINC000585105350 359249036 /nfs/dbraw/zinc/24/90/36/359249036.db2.gz UTTABETYGQBMCY-GFCCVEGCSA-N 0 0 251.330 0.800 40 0 CCABRN Cc1cccc(OC[C@]2(O)CC[N@H+](CC(=O)[O-])C2)c1 ZINC000585268872 359255070 /nfs/dbraw/zinc/25/50/70/359255070.db2.gz BYKOXFVITVRQSP-AWEZNQCLSA-N 0 0 265.309 0.895 40 0 CCABRN NC(=O)CC[C@]1(O)CCCN(C(=O)c2cccnc2)C1 ZINC000585275270 359256841 /nfs/dbraw/zinc/25/68/41/359256841.db2.gz BOPZYGYPDVDHLM-CQSZACIVSA-N 0 0 277.324 0.314 40 0 CCABRN CNC(=O)CC[C@@]1(O)CCCN(Cc2nccn2C)C1 ZINC000585277431 359259924 /nfs/dbraw/zinc/25/99/24/359259924.db2.gz WNPPSNICMYEAPT-AWEZNQCLSA-N 0 0 280.372 0.273 40 0 CCABRN COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccon1 ZINC000585276804 359258040 /nfs/dbraw/zinc/25/80/40/359258040.db2.gz QOXQIRLRDPVIAD-GFCCVEGCSA-N 0 0 267.285 0.171 40 0 CCABRN O=C(CCC1CCCCC1)N[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585286386 359260932 /nfs/dbraw/zinc/26/09/32/359260932.db2.gz XGSZHLBCJWIWDJ-BZPMIXESSA-N 0 0 271.357 0.584 40 0 CCABRN CCCn1cc(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1 ZINC000585291197 359261634 /nfs/dbraw/zinc/26/16/34/359261634.db2.gz MZKLYEHPPIYLBB-MCIONIFRSA-N 0 0 283.372 0.500 40 0 CCABRN O=C(CCCn1cncn1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585288723 359262288 /nfs/dbraw/zinc/26/22/88/359262288.db2.gz ITWZMZIISKDHJO-CQSZACIVSA-N 0 0 292.339 0.409 40 0 CCABRN Nn1cnc2c(cnn2-c2ccc3c(c2)OCO3)c1=O ZINC000085397904 283704368 /nfs/dbraw/zinc/70/43/68/283704368.db2.gz WLCPSJCMNBDFGW-UHFFFAOYSA-N 0 0 271.236 0.025 40 0 CCABRN COC(=O)C[C@@H](C)c1c(C)n(C)c(=O)n(C)c1=O ZINC000003846648 283851126 /nfs/dbraw/zinc/85/11/26/283851126.db2.gz IVQSOAZGMDDUCN-SSDOTTSWSA-N 0 0 254.286 0.059 40 0 CCABRN COC(=O)[C@]1(C)CC(c2cnc(OC)nc2)=NO1 ZINC000226082507 189768944 /nfs/dbraw/zinc/76/89/44/189768944.db2.gz DASHDAZNJJCOJV-NSHDSACASA-N 0 0 251.242 0.541 40 0 CCABRN CNC(=O)[C@]1(C)CC(c2cnc(OC)nc2)=NO1 ZINC000226082619 189769132 /nfs/dbraw/zinc/76/91/32/189769132.db2.gz JHQWWFXQMNRIJH-NSHDSACASA-N 0 0 250.258 0.114 40 0 CCABRN CN(Cc1noc(C(C)(C)C)n1)[C@]1(CO)CCOC1 ZINC000330915898 203385995 /nfs/dbraw/zinc/38/59/95/203385995.db2.gz ZJUYEWXBRZNOLP-ZDUSSCGKSA-N 0 0 269.345 0.950 40 0 CCABRN Cc1ccsc1S(=O)(=O)N[C@H]1CCCNC1=O ZINC000333103274 205031366 /nfs/dbraw/zinc/03/13/66/205031366.db2.gz QIZODJMGFZUVGA-QMMMGPOBSA-N 0 0 274.367 0.613 40 0 CCABRN CCn1cc(CN2C[C@H](O)[C@]3(CCCO3)C2)cn1 ZINC000257205204 190011287 /nfs/dbraw/zinc/01/12/87/190011287.db2.gz AYBLNNVQRNJIRU-STQMWFEESA-N 0 0 251.330 0.629 40 0 CCABRN CC(=O)N[C@H](c1nccs1)C1CCN(CC(N)=O)CC1 ZINC000257204550 190011387 /nfs/dbraw/zinc/01/13/87/190011387.db2.gz AVDDVFGFKRZWQZ-LBPRGKRZSA-N 0 0 296.396 0.518 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)CCc2cccs2)CCO1 ZINC000257241247 190018361 /nfs/dbraw/zinc/01/83/61/190018361.db2.gz HXHTWSBSVQILES-CYBMUJFWSA-N 0 0 282.365 0.784 40 0 CCABRN O=C(c1cccnn1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257246129 190019125 /nfs/dbraw/zinc/01/91/25/190019125.db2.gz ISPHXYDPXFBZKP-CYBMUJFWSA-N 0 0 299.334 0.740 40 0 CCABRN CN(C(=O)c1cccn1C)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000257247300 190019457 /nfs/dbraw/zinc/01/94/57/190019457.db2.gz IYIYNILREHAUFX-RAIGVLPGSA-N 0 0 266.341 0.762 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCc2nc(C(C)C)no2)[C@H]1O ZINC000257249644 190019778 /nfs/dbraw/zinc/01/97/78/190019778.db2.gz JJFAWUMGNGKYLP-GIPNMCIBSA-N 0 0 297.355 0.780 40 0 CCABRN C[C@]1(O)CN(CC(N)=O)CC[C@@H]1Oc1ccccc1 ZINC000257249247 190020008 /nfs/dbraw/zinc/02/00/08/190020008.db2.gz JHLZUJCGSLAZGN-JSGCOSHPSA-N 0 0 264.325 0.376 40 0 CCABRN C[C@]1(c2ccnc3ccnn32)CCCN1S(C)(=O)=O ZINC000257264377 190023080 /nfs/dbraw/zinc/02/30/80/190023080.db2.gz LUCFWXDUXQLXQV-GFCCVEGCSA-N 0 0 280.353 1.000 40 0 CCABRN Cn1cc(C(=O)N2CCC[C@@H](c3ccnc(=O)[nH]3)C2)cn1 ZINC000257256007 190021555 /nfs/dbraw/zinc/02/15/55/190021555.db2.gz KJSBTIUUQUQTTF-SNVBAGLBSA-N 0 0 287.323 0.936 40 0 CCABRN O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1ccc2c(c1)OCO2 ZINC000257261504 190022144 /nfs/dbraw/zinc/02/21/44/190022144.db2.gz LHQLFWXWTDYTSC-JTNHKYCSSA-N 0 0 293.319 0.810 40 0 CCABRN Cc1oc([C@@H]2OC[C@@H](O)[C@H]2O)cc1C(=O)N(C)C ZINC000257287747 190026962 /nfs/dbraw/zinc/02/69/62/190026962.db2.gz PRITZRASUUUFCY-IEBDPFPHSA-N 0 0 255.270 0.083 40 0 CCABRN C[C@]1(O)CCN(CC(N)=O)C[C@@H]1Oc1ccccc1 ZINC000257288859 190027319 /nfs/dbraw/zinc/02/73/19/190027319.db2.gz PVZTUWDJGNNGCO-JSGCOSHPSA-N 0 0 264.325 0.376 40 0 CCABRN COc1ccc(C[C@H]2CN(CC(N)=O)CCO2)cc1 ZINC000257289235 190027422 /nfs/dbraw/zinc/02/74/22/190027422.db2.gz PXRONJMUXVUVRP-ZDUSSCGKSA-N 0 0 264.325 0.424 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)CCn2nccc2C)[C@H]1O ZINC000257272849 190025060 /nfs/dbraw/zinc/02/50/60/190025060.db2.gz NECYEIHPMMKPST-YRGRVCCFSA-N 0 0 281.356 0.578 40 0 CCABRN CO[C@@H]1CC[C@@H](N(C)C(=O)Cc2c(C)noc2C)[C@H]1O ZINC000257304295 190030588 /nfs/dbraw/zinc/03/05/88/190030588.db2.gz SKYGSAKGVPBNKU-YRGRVCCFSA-N 0 0 282.340 0.831 40 0 CCABRN CN(C(=O)COc1ccccc1)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257305201 190031135 /nfs/dbraw/zinc/03/11/35/190031135.db2.gz SOWFCLIGNFVUKU-YRGRVCCFSA-N 0 0 265.309 0.408 40 0 CCABRN CC1(NC(=O)c2ccc(-n3cccn3)nc2)COC1 ZINC000257317236 190032933 /nfs/dbraw/zinc/03/29/33/190032933.db2.gz VIXMGDZIAZVBDW-UHFFFAOYSA-N 0 0 258.281 0.786 40 0 CCABRN COCC(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1 ZINC000257334538 190036223 /nfs/dbraw/zinc/03/62/23/190036223.db2.gz YGJBLOAGPCVGOH-CQSZACIVSA-N 0 0 279.340 0.128 40 0 CCABRN CNc1nccnc1[C@H]1CN(Cc2cncnc2)CCO1 ZINC000257340975 190037090 /nfs/dbraw/zinc/03/70/90/190037090.db2.gz ZIIHJTIJUFUFCY-GFCCVEGCSA-N 0 0 286.339 0.882 40 0 CCABRN CC(=O)Nc1ccc(S(=O)(=O)n2cncn2)cc1 ZINC000000306186 169603700 /nfs/dbraw/zinc/60/37/00/169603700.db2.gz VSWHGARROXLIIS-UHFFFAOYSA-N 0 0 266.282 0.474 40 0 CCABRN O=C1COCc2ccccc2N1[C@@H]1CCS(=O)(=O)C1 ZINC000217342372 296339846 /nfs/dbraw/zinc/33/98/46/296339846.db2.gz NCWVCLLLWXOWBW-LLVKDONJSA-N 0 0 281.333 0.737 40 0 CCABRN COCCN1C[C@H]2C[C@@H](C(=O)NCC3CC3)[C@@H](C1)O2 ZINC000247905285 285063570 /nfs/dbraw/zinc/06/35/70/285063570.db2.gz WYFWUKGRXBBBBH-JHJVBQTASA-N 0 0 268.357 0.248 40 0 CCABRN COc1cc(N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)ncn1 ZINC000096200571 256820372 /nfs/dbraw/zinc/82/03/72/256820372.db2.gz HEECLTBIXZFSHX-RYUDHWBXSA-N 0 0 289.339 0.401 40 0 CCABRN Cc1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000002343952 388756946 /nfs/dbraw/zinc/75/69/46/388756946.db2.gz PFMMRNNHEYISFM-MNOVXSKESA-N 0 0 282.390 0.855 40 0 CCABRN C[C@H]1CCC[C@H](C)N1C(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000019496034 388793896 /nfs/dbraw/zinc/79/38/96/388793896.db2.gz BJSRIDCZOXNTSP-QWRGUYRKSA-N 0 0 286.397 0.978 40 0 CCABRN COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C(C)C)C(=O)[C@@H]13)O2 ZINC000004124747 388758748 /nfs/dbraw/zinc/75/87/48/388758748.db2.gz JRWQJZGOGNTXGY-BSTOTGJRSA-N 0 0 251.282 0.350 40 0 CCABRN O=CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1 ZINC000010282674 388767224 /nfs/dbraw/zinc/76/72/24/388767224.db2.gz KVZMJSKMFXUOLI-DUXPYHPUSA-N 0 0 288.303 0.729 40 0 CCABRN O=C(NCCO)C(=O)Nc1ccc2ccccc2c1 ZINC000010372651 388767941 /nfs/dbraw/zinc/76/79/41/388767941.db2.gz IAHNMHNVJNKVRC-UHFFFAOYSA-N 0 0 258.277 0.887 40 0 CCABRN CCOC(=O)[C@]12CCC[C@](C(=O)OCC)(CN(C)C1)C2=O ZINC000017300670 388790471 /nfs/dbraw/zinc/79/04/71/388790471.db2.gz BGNIDLVJKNWEAV-GASCZTMLSA-N 0 0 297.351 0.784 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCCC1 ZINC000030554617 388829872 /nfs/dbraw/zinc/82/98/72/388829872.db2.gz NRTZAPYGDBBFPD-SNVBAGLBSA-N 0 0 260.359 0.469 40 0 CCABRN COc1ccc(OCC(=O)N2CCOCC2)c(CO)c1 ZINC000037094029 388844797 /nfs/dbraw/zinc/84/47/97/388844797.db2.gz XJCKEOPIAUDVKL-UHFFFAOYSA-N 0 0 281.308 0.425 40 0 CCABRN CCOC(=O)N1N=C(N)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 ZINC000035269891 388836539 /nfs/dbraw/zinc/83/65/39/388836539.db2.gz QPGYUAXVMWLYLW-BDAKNGLRSA-N 0 0 298.343 0.966 40 0 CCABRN NC(=O)Cc1ccccc1-c1nn2cnnc2s1 ZINC000041126834 388861499 /nfs/dbraw/zinc/86/14/99/388861499.db2.gz VOXJAINDPKIPDJ-UHFFFAOYSA-N 0 0 259.294 0.881 40 0 CCABRN CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccccc1 ZINC000047608331 388880428 /nfs/dbraw/zinc/88/04/28/388880428.db2.gz BELKINBGXJMZPV-UHFFFAOYSA-N 0 0 271.342 0.363 40 0 CCABRN CCN1CCN(S(=O)(=O)c2c[nH]ccc2=S)CC1 ZINC000072210669 388960927 /nfs/dbraw/zinc/96/09/27/388960927.db2.gz ZXAXNAHWFUVLKZ-UHFFFAOYSA-N 0 0 287.410 0.697 40 0 CCABRN COc1ccc(-c2nnc3c(n2)c(=O)[nH]c(=O)n3C)cc1 ZINC000072220538 388960952 /nfs/dbraw/zinc/96/09/52/388960952.db2.gz FHQUOVWWYCKUGG-UHFFFAOYSA-N 0 0 285.263 0.087 40 0 CCABRN CC(=O)N1CCN(Cc2ccccc2)C[C@H]1C(N)=O ZINC000072350925 388961347 /nfs/dbraw/zinc/96/13/47/388961347.db2.gz HYDCACDBQSYDTE-ZDUSSCGKSA-N 0 0 261.325 0.205 40 0 CCABRN CC(=O)N1CCN(CC(N)=O)C[C@H]1c1ccccc1 ZINC000072366598 388961899 /nfs/dbraw/zinc/96/18/99/388961899.db2.gz NJIFEYGSXWNHHY-ZDUSSCGKSA-N 0 0 261.325 0.377 40 0 CCABRN CN(C)C(=O)N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12 ZINC000096185853 389047781 /nfs/dbraw/zinc/04/77/81/389047781.db2.gz ZLRKBQRNGSTOMR-IJLUTSLNSA-N 0 0 291.355 0.484 40 0 CCABRN CCS(=O)(=O)N1CC[C@]2(C[C@H](OCC3CC3)CO2)C1 ZINC000096209382 389052543 /nfs/dbraw/zinc/05/25/43/389052543.db2.gz NNKMDJVFUVWRAG-STQMWFEESA-N 0 0 289.397 0.996 40 0 CCABRN CCCS(=O)(=O)N1Cc2cncn2C[C@@H](COC)C1 ZINC000096207453 389052574 /nfs/dbraw/zinc/05/25/74/389052574.db2.gz DJDCKKYLEASHCG-LLVKDONJSA-N 0 0 287.385 0.701 40 0 CCABRN CC(C)C(=O)NC[C@]12COC[C@H]1CN(c1ncccn1)C2 ZINC000096208766 389052775 /nfs/dbraw/zinc/05/27/75/389052775.db2.gz YWAWTVCITRWADF-DOMZBBRYSA-N 0 0 290.367 0.702 40 0 CCABRN CCN1CC[C@]2(CCCN(C(=O)c3ccnnc3)C2)C1=O ZINC000096223838 389053705 /nfs/dbraw/zinc/05/37/05/389053705.db2.gz SGFQMPULTARCQS-HNNXBMFYSA-N 0 0 288.351 0.951 40 0 CCABRN Cn1cc(N2C(=O)C[C@@H]3[C@H]2CCN3C(=O)c2ccc[nH]2)cn1 ZINC000096246002 389055887 /nfs/dbraw/zinc/05/58/87/389055887.db2.gz ZMVYMDCYUZKNKI-CHWSQXEVSA-N 0 0 299.334 0.768 40 0 CCABRN CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccc(C)o3)C[C@H]1O2 ZINC000096252736 389057358 /nfs/dbraw/zinc/05/73/58/389057358.db2.gz BGEGJRGVHNUWEA-FRRDWIJNSA-N 0 0 264.325 0.923 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(F)cc1 ZINC000096521987 389064112 /nfs/dbraw/zinc/06/41/12/389064112.db2.gz IKRBMZISYRRDRZ-QWRGUYRKSA-N 0 0 262.302 0.655 40 0 CCABRN CN1CCN(C)[C@H](c2nnc3ccc(C(=O)[O-])cn32)C1 ZINC000105036536 389085430 /nfs/dbraw/zinc/08/54/30/389085430.db2.gz GPFLWCSBOMWMNR-JTQLQIEISA-N 0 0 275.312 0.346 40 0 CCABRN CNC(=O)[C@H]1CCc2[nH]nc(-c3cnn(C)c3)c2C1 ZINC000306141232 389090236 /nfs/dbraw/zinc/09/02/36/389090236.db2.gz VOYPOPUDRQKWRE-QMMMGPOBSA-N 0 0 259.313 0.661 40 0 CCABRN CCOc1ccc([C@@H](N)c2nc(CO)n[nH]2)cc1OC ZINC000095534341 389042667 /nfs/dbraw/zinc/04/26/67/389042667.db2.gz GANHGZVCSIJOAY-GFCCVEGCSA-N 0 0 278.312 0.752 40 0 CCABRN CNC(=O)[C@@H]1CCO[C@@H]2CCN(C(=O)N3CCCC3)C[C@H]21 ZINC000096043333 389043588 /nfs/dbraw/zinc/04/35/88/389043588.db2.gz JDJXFVHGQZEYJW-FRRDWIJNSA-N 0 0 295.383 0.675 40 0 CCABRN COC[C@H]1Cn2ccnc2CN(C(=O)c2cnccn2)C1 ZINC000096059094 389045394 /nfs/dbraw/zinc/04/53/94/389045394.db2.gz BECNCWUMRVMHSY-NSHDSACASA-N 0 0 287.323 0.592 40 0 CCABRN CCO[C@H]1COC2(C1)CCN(S(=O)(=O)N(C)C)CC2 ZINC000096106578 389045432 /nfs/dbraw/zinc/04/54/32/389045432.db2.gz VRMGUPFIHUZXSP-LLVKDONJSA-N 0 0 292.401 0.453 40 0 CCABRN CCOC(=O)C1=C(C(C)C)[C@@H]2C(=O)N=CNN2C1 ZINC000328989747 389148222 /nfs/dbraw/zinc/14/82/22/389148222.db2.gz IMHRZKHQNOHXDM-SNVBAGLBSA-N 0 0 251.286 0.259 40 0 CCABRN COC(=O)CN1CCO[C@H](COc2cccc(OC)c2)C1 ZINC000217491421 389134445 /nfs/dbraw/zinc/13/44/45/389134445.db2.gz MKFYZFMMPMZNKK-AWEZNQCLSA-N 0 0 295.335 0.948 40 0 CCABRN COC(=O)c1cncc([C@@H]2C[C@@H](C(=O)OC)ON2C)c1 ZINC000247818807 389243212 /nfs/dbraw/zinc/24/32/12/389243212.db2.gz HFYIQESXTHEYPA-QWRGUYRKSA-N 0 0 280.280 0.718 40 0 CCABRN CO[C@@H]1CSC2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248087377 389244008 /nfs/dbraw/zinc/24/40/08/389244008.db2.gz BMVBSNBGAUFWJI-VIFPVBQESA-N 0 0 267.354 0.767 40 0 CCABRN C[C@]12C[C@@]1(CO)C(=O)[C@@H](O)[C@H]1C[C@](C)(CO)C[C@@H]12 ZINC000253388232 389267405 /nfs/dbraw/zinc/26/74/05/389267405.db2.gz CUAPOUHDJKWLOB-ZPXLEULPSA-N 0 0 254.326 0.344 40 0 biogenic,in-vitro CCABRN O=C(CN1[C@@H]2CC[C@H]1CNC(=O)C2)N1CCCCCC1 ZINC000253615860 389268409 /nfs/dbraw/zinc/26/84/09/389268409.db2.gz BALAHRUXLHTRHV-OLZOCXBDSA-N 0 0 279.384 0.742 40 0 CCABRN CNc1cc(C)nc([C@H]2COCCN2C(=O)CCOC)n1 ZINC000257225600 389269771 /nfs/dbraw/zinc/26/97/71/389269771.db2.gz FGYOPBPHHYQLHB-LLVKDONJSA-N 0 0 294.355 0.763 40 0 CCABRN O=C(NCCO)c1cccc(N2C(=O)CCC2=O)c1 ZINC000408721420 389376098 /nfs/dbraw/zinc/37/60/98/389376098.db2.gz HCXUAADQSBBMRI-UHFFFAOYSA-N 0 0 262.265 0.062 40 0 CCABRN Cc1cc(C(=O)N2C[C@@]3(CCNC3=O)CC(F)(F)C2)on1 ZINC000585093239 390357047 /nfs/dbraw/zinc/35/70/47/390357047.db2.gz KPPMLGMOCFSQCY-GFCCVEGCSA-N 0 0 299.277 0.971 40 0 CCABRN O=C([O-])c1nc(N2CC[NH2+]CC2)ncc1Br ZINC000026439227 304283229 /nfs/dbraw/zinc/28/32/29/304283229.db2.gz LKVCYLKGXBCTMZ-UHFFFAOYSA-N 0 0 287.117 0.347 40 0 CCABRN CCN(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575421494 390839317 /nfs/dbraw/zinc/83/93/17/390839317.db2.gz QTUWFFYXNMDKJI-OLZOCXBDSA-N 0 0 287.356 0.806 40 0 CCABRN CN(C)C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000006711765 397371643 /nfs/dbraw/zinc/37/16/43/397371643.db2.gz ILOSIOKAFLIURU-WDEREUQCSA-N 0 0 261.325 0.949 40 0 CCABRN COCCC(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO ZINC000257314784 292275080 /nfs/dbraw/zinc/27/50/80/292275080.db2.gz UYKXJWKNLFUGHV-KCQAQPDRSA-N 0 0 298.383 0.243 40 0 CCABRN COC(=O)CSCc1nc(OC)cc(OC)n1 ZINC000002525569 169802544 /nfs/dbraw/zinc/80/25/44/169802544.db2.gz HPYPIJRGWKGUEX-UHFFFAOYSA-N 0 0 258.299 0.900 40 0 CCABRN CCCCn1nnnc1SCC(=O)N1CCOCC1 ZINC000004882910 170036531 /nfs/dbraw/zinc/03/65/31/170036531.db2.gz UZUAYRXZTZWAMP-UHFFFAOYSA-N 0 0 285.373 0.424 40 0 CCABRN CCNc1nc(N(C#N)C(C)C)nc(N2CCOCC2)n1 ZINC000005016862 170056024 /nfs/dbraw/zinc/05/60/24/170056024.db2.gz OOOAQZRJBNVKCG-UHFFFAOYSA-N 0 0 291.359 0.836 40 0 CCABRN CC(C)(C)NS(=O)(=O)C1=CCS(=O)(=O)C1 ZINC000005284076 170082861 /nfs/dbraw/zinc/08/28/61/170082861.db2.gz NLFKCGBYZQZYMS-UHFFFAOYSA-N 0 0 253.345 0.017 40 0 CCABRN O=C(Nc1ccc(Cl)cc1)N[C@H]1CO[C@@H]2[C@H](O)CO[C@@H]21 ZINC000005399365 170094932 /nfs/dbraw/zinc/09/49/32/170094932.db2.gz LDSGUSLWXMYFTC-IRCOFANPSA-N 0 0 298.726 0.989 40 0 biogenic,in-vitro CCABRN CCOC(=O)Cn1c(Cc2ccccc2)noc1=O ZINC000005459094 170101521 /nfs/dbraw/zinc/10/15/21/170101521.db2.gz HQGHKHXEYJPZRZ-UHFFFAOYSA-N 0 0 262.265 0.990 40 0 CCABRN CO[C@@H]1OCC[C@@H](n2c(C)cc3c2ncnc3N)[C@H]1O ZINC000005487756 170104130 /nfs/dbraw/zinc/10/41/30/170104130.db2.gz QQNOXGJKYUANJP-GIPNMCIBSA-N 0 0 278.312 0.617 40 0 CCABRN CCS[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2cncnc21 ZINC000005743319 170136118 /nfs/dbraw/zinc/13/61/18/170136118.db2.gz HRCCURJNTUXVFQ-XNDJQWLSSA-N 0 0 296.352 0.199 40 0 CCABRN COC(=O)C1=C(OC)C(=C(O)c2ccccc2)NC1=O ZINC000005766950 170138973 /nfs/dbraw/zinc/13/89/73/170138973.db2.gz FSPPQEWTKOQTMK-SNVBAGLBSA-N 0 0 275.260 0.441 40 0 CCABRN CCNc1nc(Cl)nc(NC(C)(C)C(N)=O)n1 ZINC000005853816 170147394 /nfs/dbraw/zinc/14/73/94/170147394.db2.gz YUBYWFQJZICYNO-UHFFFAOYSA-N 0 0 258.713 0.633 40 0 CCABRN CC(=O)OCCOCn1cnc2c1nc(N)nc2Cl ZINC000005857097 170147889 /nfs/dbraw/zinc/14/78/89/170147889.db2.gz RAEGIEVTUAVTJO-UHFFFAOYSA-N 0 0 285.691 0.599 40 0 in-vitro CCABRN CC(=O)Nc1nnc(SCC(=O)N(C)C)s1 ZINC000005900302 170152574 /nfs/dbraw/zinc/15/25/74/170152574.db2.gz VNKBXRLJDXHASL-UHFFFAOYSA-N 0 0 260.344 0.677 40 0 CCABRN NC(=O)C(Sc1nc2ccccc2s1)C(N)=O ZINC000005949202 170160865 /nfs/dbraw/zinc/16/08/65/170160865.db2.gz KJZLSESMDLKOQA-UHFFFAOYSA-N 0 0 267.335 0.728 40 0 CCABRN CCn1nnc(NC(=S)NC(=O)C=Cc2ccco2)n1 ZINC000006169153 170180250 /nfs/dbraw/zinc/18/02/50/170180250.db2.gz FWTHARIHRGELOY-AATRIKPKSA-N 0 0 292.324 0.812 40 0 CCABRN CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1 ZINC000006594433 170217492 /nfs/dbraw/zinc/21/74/92/170217492.db2.gz XROVJBOIJONGPI-MRVPVSSYSA-N 0 0 274.317 0.629 40 0 CCABRN NC(=O)c1cc(S(=O)(=O)N2CCSCC2)cs1 ZINC000006681516 170225880 /nfs/dbraw/zinc/22/58/80/170225880.db2.gz ZSTCGNYSIAMDDQ-UHFFFAOYSA-N 0 0 292.407 0.585 40 0 CCABRN COc1ccc(NC(=O)C(=O)NCCCCCO)cc1 ZINC000008117600 170319764 /nfs/dbraw/zinc/31/97/64/170319764.db2.gz FFUSONSQBWYYJC-UHFFFAOYSA-N 0 0 280.324 0.913 40 0 CCABRN COCCC[NH2+][C@H](CC(=O)Nc1ccccc1O)C(=O)[O-] ZINC000008486723 170337806 /nfs/dbraw/zinc/33/78/06/170337806.db2.gz MWPSKQQSEJIWQA-LLVKDONJSA-N 0 0 296.323 0.800 40 0 CCABRN COc1ccc([C@]2(C)NN=C3NC(=O)C(C)=NN32)cc1 ZINC000008535852 170339039 /nfs/dbraw/zinc/33/90/39/170339039.db2.gz ASFVVCUZUMTHGD-CYBMUJFWSA-N 0 0 273.296 0.550 40 0 CCABRN CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 ZINC000010041678 170396844 /nfs/dbraw/zinc/39/68/44/170396844.db2.gz MVKHLJZZHGHIMX-SECBINFHSA-N 0 0 256.327 0.490 40 0 CCABRN Cn1c(-c2ccccc2)cnc1NC(=O)Cc1nonc1N ZINC000072390462 411696469 /nfs/dbraw/zinc/69/64/69/411696469.db2.gz KAIIWPIGMKLADM-UHFFFAOYSA-N 0 0 298.306 1.234 40 0 CCABRN CS(=O)(=O)N(CCCC(N)=O)c1ccc(F)cc1 ZINC000014398904 170633367 /nfs/dbraw/zinc/63/33/67/170633367.db2.gz CLWXXWVENBNIHX-UHFFFAOYSA-N 0 0 274.317 0.857 40 0 CCABRN NC(=O)NC(=O)c1nc2ccc3nsnc3c2[nH]c1=O ZINC000016430939 170697618 /nfs/dbraw/zinc/69/76/18/170697618.db2.gz RQTVFFPDCAPEBA-UHFFFAOYSA-N 0 0 290.264 0.149 40 0 CCABRN O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCCCCC1 ZINC000020136050 171023112 /nfs/dbraw/zinc/02/31/12/171023112.db2.gz HRXBWIQPGVSHDH-UHFFFAOYSA-N 0 0 267.285 0.137 40 0 CCABRN NC(=O)C(=S)N1CCN(Cc2ccccc2)CC1 ZINC000020522559 171235732 /nfs/dbraw/zinc/23/57/32/171235732.db2.gz CNOMXVMBZQBSEV-UHFFFAOYSA-N 0 0 263.366 0.617 40 0 CCABRN COCCN1Cn2c3ccccc3nc2N(n2cnnc2)C1 ZINC000020637286 171268433 /nfs/dbraw/zinc/26/84/33/171268433.db2.gz ISVOCSZPKNSCCT-UHFFFAOYSA-N 0 0 299.338 0.775 40 0 CCABRN CC(C)(C)NC(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040167498 174198966 /nfs/dbraw/zinc/19/89/66/174198966.db2.gz WOMTYHWUFZUGEP-JTQLQIEISA-N 0 0 264.416 0.826 40 0 CCABRN CCCCNC(=S)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040167516 174199083 /nfs/dbraw/zinc/19/90/83/174199083.db2.gz OYHFEDLWEDNEBB-VIFPVBQESA-N 0 0 264.416 0.685 40 0 CCABRN NC(=O)c1cc(N2C[C@@H](C(N)=O)CC2=O)ccc1Cl ZINC000045953271 175388739 /nfs/dbraw/zinc/38/87/39/175388739.db2.gz RTZPMHBESZAUHB-LURJTMIESA-N 0 0 281.699 0.277 40 0 CCABRN NC(=O)c1ccc(N2C[C@H](C(N)=O)CC2=O)cc1Cl ZINC000045953317 175388837 /nfs/dbraw/zinc/38/88/37/175388837.db2.gz NSQBGAODGQELRK-ZCFIWIBFSA-N 0 0 281.699 0.277 40 0 CCABRN COC(=O)c1cc(N)ccc1Sc1nnc(C)n1N ZINC000070462457 175943590 /nfs/dbraw/zinc/94/35/90/175943590.db2.gz BEIPUMPHYWZQTI-UHFFFAOYSA-N 0 0 279.325 0.820 40 0 CCABRN CCNC(=O)Nc1ccc([C@H]2OCC(=O)N[C@@H]2CO)cc1 ZINC000072321046 176368640 /nfs/dbraw/zinc/36/86/40/176368640.db2.gz DITJVSOIMLHREX-DGCLKSJQSA-N 0 0 293.323 0.376 40 0 biogenic,in-vitro CCABRN NC(=O)CN1CCC[C@H](c2cccc(-n3ccnc3)n2)C1 ZINC000072355643 176374801 /nfs/dbraw/zinc/37/48/01/176374801.db2.gz DNXNWNJZIFKOOU-LBPRGKRZSA-N 0 0 285.351 0.932 40 0 CCABRN CNc1cc(C)nc(C2CCN(CC(N)=O)CC2)n1 ZINC000072363771 176378420 /nfs/dbraw/zinc/37/84/20/176378420.db2.gz PRTXHIMTCALTBO-UHFFFAOYSA-N 0 0 263.345 0.491 40 0 CCABRN Cn1ccc(C(=O)N2CCC[C@@H]2c2ccnc(N)n2)n1 ZINC000072364224 176379071 /nfs/dbraw/zinc/37/90/71/176379071.db2.gz WKCSPDPNGFXLJE-LLVKDONJSA-N 0 0 272.312 0.770 40 0 CCABRN C[NH+](C)CC(=O)N1CCC(Cn2cc(C(=O)[O-])cn2)CC1 ZINC000072366197 176380965 /nfs/dbraw/zinc/38/09/65/176380965.db2.gz VNPIHEWAROPALY-UHFFFAOYSA-N 0 0 294.355 0.382 40 0 CCABRN CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1cncs1 ZINC000072368435 176383288 /nfs/dbraw/zinc/38/32/88/176383288.db2.gz JUNQGTPAYZTXFT-JTQLQIEISA-N 0 0 296.396 0.424 40 0 CCABRN Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)n1 ZINC000072368483 176383573 /nfs/dbraw/zinc/38/35/73/176383573.db2.gz NNYYWAWMVHXMMI-UHFFFAOYSA-N 0 0 277.353 0.839 40 0 CCABRN C[C@]1(C(N)=O)CN(C(=O)c2cccc3ncccc32)CCO1 ZINC000072379611 176386429 /nfs/dbraw/zinc/38/64/29/176386429.db2.gz YGXAGVFUXHUBBZ-MRXNPFEDSA-N 0 0 299.330 0.951 40 0 CCABRN Cc1cc(C)nc(CNC(=O)[C@]2(C)CN(C)CCO2)n1 ZINC000072379384 176386457 /nfs/dbraw/zinc/38/64/57/176386457.db2.gz FJADJVKMUYXETL-AWEZNQCLSA-N 0 0 278.356 0.430 40 0 CCABRN Cn1nc(C2CCN(C(=O)CO)CC2)c2cccnc21 ZINC000072380836 176387220 /nfs/dbraw/zinc/38/72/20/176387220.db2.gz IDLMNRCCZYTKKP-UHFFFAOYSA-N 0 0 274.324 0.667 40 0 CCABRN Cn1nccc1C(=O)N1CCC[C@@H]1c1n[nH]cc1C(N)=O ZINC000072388639 176393176 /nfs/dbraw/zinc/39/31/76/176393176.db2.gz IWHUUOAJAIYHLB-SECBINFHSA-N 0 0 288.311 0.219 40 0 CCABRN COC(=O)C1=C(N)OC(OC)=C(C#N)[C@@H]1c1ccncc1 ZINC000000125768 544417574 /nfs/dbraw/zinc/41/75/74/544417574.db2.gz LZLBKTNSCIXRDP-JTQLQIEISA-N 0 0 287.275 0.920 40 0 CCABRN O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1C=C[C@@]2(CO)O1 ZINC000222191191 544819818 /nfs/dbraw/zinc/81/98/18/544819818.db2.gz KZLYJYOGHUSRFA-OXIQGZBJSA-N 0 0 271.272 0.492 40 0 CCABRN CC(=O)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1 ZINC000085436092 276998171 /nfs/dbraw/zinc/99/81/71/276998171.db2.gz XXTWCPIWFMAVRH-GFCCVEGCSA-N 0 0 267.329 0.134 40 0 biogenic,in-vitro CCABRN CC(=O)OC[C@@H]1CCC(=C2C(=O)OC(C)(C)OC2=O)N1 ZINC000102921122 277093468 /nfs/dbraw/zinc/09/34/68/277093468.db2.gz CJGFOSCWUPZHBY-QMMMGPOBSA-N 0 0 283.280 0.392 40 0 CCABRN CC(C)(C)OC(=O)N1C[C@]2(F)CNC(=O)[C@]2(F)C1 ZINC000091303790 277196498 /nfs/dbraw/zinc/19/64/98/277196498.db2.gz QBQGNFQKFWHAPR-GHMZBOCLSA-N 0 0 262.256 0.784 40 0 CCABRN CNC(=O)[C@]1(C)CC(c2cnc(N(C)C)nc2)=NO1 ZINC000226083850 277254187 /nfs/dbraw/zinc/25/41/87/277254187.db2.gz NTEZFAFHSGWWBJ-LBPRGKRZSA-N 0 0 263.301 0.172 40 0 CCABRN CC(=O)N[C@@H]1CCCC[C@H]1[N@H+](CC(=O)[O-])C1CC1 ZINC000079405177 278141001 /nfs/dbraw/zinc/14/10/01/278141001.db2.gz GGNLZSJAXLXQDL-VXGBXAGGSA-N 0 0 254.330 0.983 40 0 CCABRN CC(=O)N[C@@H]1C[N@H+](Cc2ccccc2C(=O)[O-])C[C@H]1O ZINC000257218609 278150562 /nfs/dbraw/zinc/15/05/62/278150562.db2.gz DDUFHXWPJGTSBC-CHWSQXEVSA-N 0 0 278.308 0.066 40 0 CCABRN CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](O)CNC2=O ZINC000095951376 278383388 /nfs/dbraw/zinc/38/33/88/278383388.db2.gz FKAMVNGBVMQFEV-SNVBAGLBSA-N 0 0 284.356 0.885 40 0 CCABRN Cc1cc(C)cc(-n2ncc3c2ncn(N)c3=O)c1 ZINC000085397907 278670210 /nfs/dbraw/zinc/67/02/10/278670210.db2.gz VAADCADZWQAYPV-UHFFFAOYSA-N 0 0 255.281 0.913 40 0 CCABRN O=C([C@H]1CN(C2CCC2)Cc2ccnn21)N1CCCO1 ZINC000247876073 280143142 /nfs/dbraw/zinc/14/31/42/280143142.db2.gz UBQGMSIPVLCSCB-CYBMUJFWSA-N 0 0 276.340 0.956 40 0 CCABRN O=C(c1cnn(-c2ccccc2)n1)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000075162191 280233358 /nfs/dbraw/zinc/23/33/58/280233358.db2.gz KXODVPBXWSYOGB-JQWIXIFHSA-N 0 0 284.275 0.407 40 0 CCABRN CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000002384780 280312847 /nfs/dbraw/zinc/31/28/47/280312847.db2.gz OYOQKMOWUDVWCR-RYUDHWBXSA-N 0 0 280.324 0.487 40 0 endogenous,in-man CCABRN Cn1c2[nH]c([C@@H]3C[C@H]4CC[C@@H]3C4)nc2c(=O)n(C)c1=O ZINC000017380911 294193024 /nfs/dbraw/zinc/19/30/24/294193024.db2.gz UZJCKVSZSVKARK-DJLDLDEBSA-N 0 0 274.324 0.864 40 0 CCABRN NC(=O)CN1Cc2cccn2-c2ccccc2C1=O ZINC000225378344 295047921 /nfs/dbraw/zinc/04/79/21/295047921.db2.gz BALBDZOGNVJWCA-UHFFFAOYSA-N 0 0 255.277 0.918 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(CO)CO ZINC000218394846 295550357 /nfs/dbraw/zinc/55/03/57/295550357.db2.gz VDWMCMCKOICZOU-GHMZBOCLSA-N 0 0 274.313 0.307 40 0 CCABRN Cc1cc(C)nc(N2CCO[C@@](C)(C(=O)N(C)C)C2)n1 ZINC000072356763 301262876 /nfs/dbraw/zinc/26/28/76/301262876.db2.gz XJOHTHLKVMRWJR-CQSZACIVSA-N 0 0 278.356 0.777 40 0 CCABRN O=C(CO)N1CC[C@@H]2OCCN(c3cccnc3)[C@H]2CC1 ZINC000096249523 303629942 /nfs/dbraw/zinc/62/99/42/303629942.db2.gz XGLPWSGQQKZMAG-KBPBESRZSA-N 0 0 291.351 0.270 40 0 CCABRN CC(C)Cn1nnc(NC(=S)NC(=O)C(C)C)n1 ZINC000021596359 327922943 /nfs/dbraw/zinc/92/29/43/327922943.db2.gz UMYKBVVXZPQNPY-UHFFFAOYSA-N 0 0 270.362 0.798 40 0 CCABRN COCCNC(=O)CCNC(=O)Oc1ccccc1 ZINC000134384197 334089552 /nfs/dbraw/zinc/08/95/52/334089552.db2.gz ORPHIFKBOJQSMZ-UHFFFAOYSA-N 0 0 266.297 0.928 40 0 CCABRN CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1Cc1ccncc1 ZINC000248029998 334293719 /nfs/dbraw/zinc/29/37/19/334293719.db2.gz XDBWWFUBYYMHCP-CQSZACIVSA-N 0 0 276.384 0.722 40 0 CCABRN CCOc1ccc([C@@H](N)c2nc(N)n[nH]2)cc1OC ZINC000095534339 185007107 /nfs/dbraw/zinc/00/71/07/185007107.db2.gz CCKMDFWTIWFJLI-SNVBAGLBSA-N 0 0 263.301 0.842 40 0 CCABRN CCOC(=O)Nc1cc(S(N)(=O)=O)ccc1OC ZINC000040216237 260138500 /nfs/dbraw/zinc/13/85/00/260138500.db2.gz ZZCCZTXXNVHZCI-UHFFFAOYSA-N 0 0 274.298 0.911 40 0 CCABRN O=C(c1ccoc1)N1CCC2(CC1)CNC(=O)CO2 ZINC000096062127 185082947 /nfs/dbraw/zinc/08/29/47/185082947.db2.gz MAVPNPUUBICLLK-UHFFFAOYSA-N 0 0 264.281 0.401 40 0 CCABRN Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)CC2CC2)cn1 ZINC000096063925 185083669 /nfs/dbraw/zinc/08/36/69/185083669.db2.gz CIQGLJRWHWXFCP-OLZOCXBDSA-N 0 0 288.351 0.926 40 0 CCABRN C[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@]12CCNC2=O ZINC000096070274 185085608 /nfs/dbraw/zinc/08/56/08/185085608.db2.gz JCXKNCKEWNYMAO-BXUZGUMPSA-N 0 0 294.376 0.833 40 0 CCABRN O=C(Cc1cccnc1)N1CCC[C@@]2(CCC(=O)N2)C1 ZINC000096071263 185087197 /nfs/dbraw/zinc/08/71/97/185087197.db2.gz GZSFAOZBBSBNBY-OAHLLOKOSA-N 0 0 273.336 0.895 40 0 CCABRN CCS(=O)(=O)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1 ZINC000096080687 185091357 /nfs/dbraw/zinc/09/13/57/185091357.db2.gz CKSRAUMVTQDPRG-AAEUAGOBSA-N 0 0 294.376 0.931 40 0 CCABRN OCCN1Cc2[nH]nc(COc3cccnc3)c2C1 ZINC000096086711 185093937 /nfs/dbraw/zinc/09/39/37/185093937.db2.gz LFHGMXRXHKGHAI-UHFFFAOYSA-N 0 0 260.297 0.692 40 0 CCABRN CCOCC(=O)N1CCn2c(COC)cnc2[C@@H]1C ZINC000096109586 185099632 /nfs/dbraw/zinc/09/96/32/185099632.db2.gz KYMXWDXBUIIFJF-JTQLQIEISA-N 0 0 267.329 0.969 40 0 CCABRN CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)NCC(C)C ZINC000096113071 185101359 /nfs/dbraw/zinc/10/13/59/185101359.db2.gz DKSKFQOBQZPEQK-NSHDSACASA-N 0 0 269.389 0.748 40 0 biogenic,in-vitro CCABRN CC(C)C(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1 ZINC000096145582 185106361 /nfs/dbraw/zinc/10/63/61/185106361.db2.gz OFSDHGIKEWWLII-GHMZBOCLSA-N 0 0 274.386 0.525 40 0 CCABRN CC(=O)N1CCOC[C@H]1c1nccc(N2CCOCC2)n1 ZINC000096220630 349618299 /nfs/dbraw/zinc/61/82/99/349618299.db2.gz UEJJNBUWIPRNBX-LBPRGKRZSA-N 0 0 292.339 0.233 40 0 CCABRN CCS(=O)(=O)N1CC[C@@H]2OCCC[C@]2(COC)C1 ZINC000096039159 349617005 /nfs/dbraw/zinc/61/70/05/349617005.db2.gz OSDHUMNHYPTHNT-NWDGAFQWSA-N 0 0 277.386 0.854 40 0 CCABRN COc1ccc(CN2C(=O)C3=C(C)NN[C@@H]3C2=O)cc1 ZINC000100950044 349660522 /nfs/dbraw/zinc/66/05/22/349660522.db2.gz VROMSUKUYRSOCA-RYUDHWBXSA-N 0 0 273.292 0.528 40 0 CCABRN CCCn1s/c(=N\C)n(CC(=O)OCC)c1=O ZINC000103693352 349704093 /nfs/dbraw/zinc/70/40/93/349704093.db2.gz YBJOJSNTGSVRJX-LUAWRHEFSA-N 0 0 259.331 0.215 40 0 CCABRN COC(=O)COC(=O)COc1ccc(NC(C)=O)cc1 ZINC000114672091 349836432 /nfs/dbraw/zinc/83/64/32/349836432.db2.gz OGCNPCWGMRJTGV-UHFFFAOYSA-N 0 0 281.264 0.740 40 0 CCABRN CNC(=O)c1ccc([C@@H]2CN(c3cncnc3)CCO2)nc1 ZINC000072380860 136481079 /nfs/dbraw/zinc/48/10/79/136481079.db2.gz IBKDASYUEAHDNQ-AWEZNQCLSA-N 0 0 299.334 0.809 40 0 CCABRN O=C(NC1CCC1)[C@@H]1CN(c2ncccn2)CCO1 ZINC000072379366 136481221 /nfs/dbraw/zinc/48/12/21/136481221.db2.gz RDDIQEOIPFAZBS-NSHDSACASA-N 0 0 262.313 0.351 40 0 CCABRN COC(=O)c1c(OC)ccc(S(C)(=O)=O)c1OC ZINC000306146042 201846375 /nfs/dbraw/zinc/84/63/75/201846375.db2.gz IPVORZVNUODJSE-UHFFFAOYSA-N 0 0 274.294 0.894 40 0 CCABRN O=C(COc1ccccc1F)N[C@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468955 179074127 /nfs/dbraw/zinc/07/41/27/179074127.db2.gz XTDHWPUKYDOJOS-CKYFFXLPSA-N 0 0 283.299 0.453 40 0 CCABRN O=c1cc(CC[C@H]2CN(c3cnccn3)CCO2)nc[nH]1 ZINC000257265491 136594315 /nfs/dbraw/zinc/59/43/15/136594315.db2.gz LYWGLAVXNGHFCJ-LBPRGKRZSA-N 0 0 287.323 0.810 40 0 CCABRN CCOC(=O)[C@@H](C(=O)CC)[C@H](COC)C(=O)OC ZINC000001707731 347960711 /nfs/dbraw/zinc/96/07/11/347960711.db2.gz QAADXHVYOIUFQV-WCBMZHEXSA-N 0 0 260.286 0.580 40 0 CCABRN COC(OC)[C@]1(c2ccc(Cl)cc2)NC(=O)NC1=O ZINC000001690523 347960748 /nfs/dbraw/zinc/96/07/48/347960748.db2.gz UFEUGZKSEVUESA-GFCCVEGCSA-N 0 0 284.699 0.994 40 0 CCABRN CC(C)NC(=O)CS(=O)(=O)c1ccc(N)cc1 ZINC000001726547 347961925 /nfs/dbraw/zinc/96/19/25/347961925.db2.gz OQSARQPMRYLASR-UHFFFAOYSA-N 0 0 256.327 0.567 40 0 CCABRN Nn1cnnc1SCC(=O)Nc1ccccc1F ZINC000000415229 347946837 /nfs/dbraw/zinc/94/68/37/347946837.db2.gz FTNYLGRPNLFHML-UHFFFAOYSA-N 0 0 267.289 0.862 40 0 CCABRN Cn1c2ccccc2c2c(c1=O)C[C@H](O)[C@](C)(CO)O2 ZINC000000487646 347949374 /nfs/dbraw/zinc/94/93/74/347949374.db2.gz UTACRIJPENVRBM-WFASDCNBSA-N 0 0 275.304 0.585 40 0 biogenic CCABRN Cn1c2ccccc2c2c(c1=O)C[C@@H](O)[C@](C)(CO)O2 ZINC000000487647 347949398 /nfs/dbraw/zinc/94/93/98/347949398.db2.gz UTACRIJPENVRBM-DOMZBBRYSA-N 0 0 275.304 0.585 40 0 biogenic CCABRN CCn1nnc(NC(=S)NC(=O)c2ccccc2F)n1 ZINC000000558358 347950607 /nfs/dbraw/zinc/95/06/07/347950607.db2.gz BYSAXAPEVQBQEK-UHFFFAOYSA-N 0 0 294.315 0.959 40 0 CCABRN OC1CCN(Cc2nnnn2Cc2ccccc2)CC1 ZINC000004230530 347991330 /nfs/dbraw/zinc/99/13/30/347991330.db2.gz OVRGYNYUGNYKFV-UHFFFAOYSA-N 0 0 273.340 0.678 40 0 CCABRN CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O ZINC000004403161 347994653 /nfs/dbraw/zinc/99/46/53/347994653.db2.gz VVSWDMJYIDBTMV-LQSBQDLSSA-N 0 0 282.292 0.194 40 0 CCABRN C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000004476517 347995048 /nfs/dbraw/zinc/99/50/48/347995048.db2.gz QLPFCVOKIOZXPQ-WOPDTQHZSA-N 0 0 268.357 0.977 40 0 CCABRN CCS(=O)(=O)CCN1Cc2ccnn2C[C@H](OC)C1 ZINC000253490137 352536336 /nfs/dbraw/zinc/53/63/36/352536336.db2.gz HPRJNSFORHLSCM-GFCCVEGCSA-N 0 0 287.385 0.148 40 0 CCABRN COC(=O)C[C@@H]1CN=C(Nc2ccccc2)NC1=O ZINC000019819363 348070929 /nfs/dbraw/zinc/07/09/29/348070929.db2.gz UCTRJRZMJGCBOC-SECBINFHSA-N 0 0 261.281 0.764 40 0 CCABRN O=C(CNc1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000016789853 348051041 /nfs/dbraw/zinc/05/10/41/348051041.db2.gz XHKSLTHVOPSJCO-NSHDSACASA-N 0 0 268.338 0.402 40 0 CCABRN O=c1[nH]ncn2ncc(I)c12 ZINC000016990236 348051811 /nfs/dbraw/zinc/05/18/11/348051811.db2.gz XARDENLVFNWAIQ-UHFFFAOYSA-N 0 0 262.010 0.022 40 0 CCABRN Cn1c(OC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000016968546 348051824 /nfs/dbraw/zinc/05/18/24/348051824.db2.gz KZMRBRRFMCZCLZ-UHFFFAOYSA-N 0 0 292.339 0.682 40 0 CCABRN C/C=C/C(=O)N1CCN(CCOC(=O)/C=C\C)CC1 ZINC000017300815 348053913 /nfs/dbraw/zinc/05/39/13/348053913.db2.gz IQWHNNBAGUABQB-UZNMPDEFSA-N 0 0 266.341 0.826 40 0 CCABRN COCCNC(=O)c1ccccc1NC(=O)COC ZINC000027408524 348099174 /nfs/dbraw/zinc/09/91/74/348099174.db2.gz KOCCUKAJJTZIMW-UHFFFAOYSA-N 0 0 266.297 0.648 40 0 CCABRN COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccn1 ZINC000028466569 348106472 /nfs/dbraw/zinc/10/64/72/348106472.db2.gz BCICWMWGHSFITI-LBPRGKRZSA-N 0 0 291.307 0.899 40 0 CCABRN CC(C)CCc1cc(=O)[nH]c(N2CCN(CCO)CC2)n1 ZINC000022448979 348082087 /nfs/dbraw/zinc/08/20/87/348082087.db2.gz NTEJZCAEQPSLFP-UHFFFAOYSA-N 0 0 294.399 0.473 40 0 CCABRN O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](O)C1 ZINC000033572468 348147355 /nfs/dbraw/zinc/14/73/55/348147355.db2.gz JEPDCFNFCAHXDP-JTQLQIEISA-N 0 0 259.302 0.971 40 0 CCABRN O=C(CNc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000036724832 348169266 /nfs/dbraw/zinc/16/92/66/348169266.db2.gz OOHBVXXPUGHCCJ-SNVBAGLBSA-N 0 0 284.337 0.107 40 0 CCABRN CNC(=O)C1CCN(C(=O)c2cnn(C)c2)CC1 ZINC000042005540 348264651 /nfs/dbraw/zinc/26/46/51/348264651.db2.gz GKUZMIJWSJWIJZ-UHFFFAOYSA-N 0 0 250.302 0.018 40 0 CCABRN CS(=O)(=O)N1CCCN(c2ccccn2)CC1 ZINC000042633708 348287290 /nfs/dbraw/zinc/28/72/90/348287290.db2.gz OKAGJZXXCADUOC-UHFFFAOYSA-N 0 0 255.343 0.553 40 0 CCABRN CCSc1nc(=O)n([C@@H](C)C(C)(C)C)c(=O)n1N ZINC000255190061 352541699 /nfs/dbraw/zinc/54/16/99/352541699.db2.gz USQQGNAVAKCKOC-ZETCQYMHSA-N 0 0 272.374 0.838 40 0 CCABRN CC(C)OC(=O)[C@@H](O)S[C@H](O)C(=O)OC(C)C ZINC000148460725 350474070 /nfs/dbraw/zinc/47/40/70/350474070.db2.gz VZTSCGWDKBJGPK-UWVGGRQHSA-N 0 0 266.315 0.260 40 0 CCABRN CNC(=O)C[C@@H]1COC[C@H]2CN(c3ccc(C)nn3)C[C@H]21 ZINC000107714129 186187974 /nfs/dbraw/zinc/18/79/74/186187974.db2.gz ICYJRMPUJMGPHY-UPJWGTAASA-N 0 0 290.367 0.620 40 0 CCABRN O=C1CN(S(=O)(=O)c2cccc3ccccc32)CCN1 ZINC000176634818 351181297 /nfs/dbraw/zinc/18/12/97/351181297.db2.gz UFVLTLLEZPWGJM-UHFFFAOYSA-N 0 0 290.344 0.960 40 0 CCABRN CNC(=O)[C@@H](NC(=O)c1c(C)nsc1NC)C(C)C ZINC000178586991 351235779 /nfs/dbraw/zinc/23/57/79/351235779.db2.gz HYEYZLHKKZBDQG-VIFPVBQESA-N 0 0 284.385 0.994 40 0 CCABRN CCOC(=O)[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217988140 351952217 /nfs/dbraw/zinc/95/22/17/351952217.db2.gz MZQOAVDSPHMVAW-YPMHNXCESA-N 0 0 283.349 0.802 40 0 CCABRN CCS(=O)(=O)[C@H]1[C@@H](CO)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218147797 351954936 /nfs/dbraw/zinc/95/49/36/351954936.db2.gz HDPKGKXOHBVRTA-XDTLVQLUSA-N 0 0 284.333 0.924 40 0 CCABRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000218600984 351960092 /nfs/dbraw/zinc/96/00/92/351960092.db2.gz FZYGAOKWAWJVEE-OUCADQQQSA-N 0 0 297.376 0.932 40 0 CCABRN CC(C)Nc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000225694106 352011493 /nfs/dbraw/zinc/01/14/93/352011493.db2.gz DNHDQYHOPYBCIV-PSASIEDQSA-N 0 0 268.317 0.221 40 0 CCABRN O=C(c1cc(N2CCOCC2)on1)N1CCCC1 ZINC000224078142 351995240 /nfs/dbraw/zinc/99/52/40/351995240.db2.gz GCWLATUUARYBNN-UHFFFAOYSA-N 0 0 251.286 0.747 40 0 CCABRN CS(=O)(=O)N[C@H](CC(N)=O)c1ccc(F)cc1 ZINC000225944573 352017268 /nfs/dbraw/zinc/01/72/68/352017268.db2.gz LWRRYMRNMBOTCJ-SECBINFHSA-N 0 0 260.290 0.291 40 0 CCABRN O=C1NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000226860525 352034321 /nfs/dbraw/zinc/03/43/21/352034321.db2.gz MCAOXKRCZFVZDT-UHFFFAOYSA-N 0 0 294.332 0.745 40 0 CCABRN CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)C1CCC1 ZINC000257272592 352551688 /nfs/dbraw/zinc/55/16/88/352551688.db2.gz NCZXRFNLTOXGQT-HNNXBMFYSA-N 0 0 288.351 0.840 40 0 CCABRN CCS(=O)(=O)N1CCNC[C@H]1c1ccccc1 ZINC000257229615 352551829 /nfs/dbraw/zinc/55/18/29/352551829.db2.gz FYTVJALFDNXRBG-LBPRGKRZSA-N 0 0 254.355 0.983 40 0 CCABRN CN1C(=O)CO[C@H]2CN(CCC(F)(F)F)C[C@@H]21 ZINC000257272076 352551862 /nfs/dbraw/zinc/55/18/62/352551862.db2.gz NAZPTIZSASBVFI-YUMQZZPRSA-N 0 0 252.236 0.480 40 0 CCABRN COC(C)(C)CC(=O)N[C@@H]1CC(=O)N(C(C)C)C1=O ZINC000331123075 354457342 /nfs/dbraw/zinc/45/73/42/354457342.db2.gz BWSDXUHNPOIENS-SECBINFHSA-N 0 0 270.329 0.454 40 0 CCABRN CCC[C@@]1(CO)CCCN1C(=O)[C@H](C)n1cncn1 ZINC000331284613 354518383 /nfs/dbraw/zinc/51/83/83/354518383.db2.gz FXOAFYFRABDSQP-AAEUAGOBSA-N 0 0 266.345 0.993 40 0 CCABRN CN1CCc2nc3nc(C(F)(F)F)nn3c(N)c2C1 ZINC000070450774 283177968 /nfs/dbraw/zinc/17/79/68/283177968.db2.gz HYZWVMMPSDPUNN-UHFFFAOYSA-N 0 0 272.234 0.713 40 0 CCABRN CNc1cc(-c2ccccn2)nc(N[C@H](C)CO)n1 ZINC000328968089 202134390 /nfs/dbraw/zinc/13/43/90/202134390.db2.gz CXTHTIIRXCELPV-SECBINFHSA-N 0 0 259.313 0.217 40 0 CCABRN Cc1cc(C(=O)N2C[C@]3(CCNC3=O)CC(F)(F)C2)no1 ZINC000585093448 359246207 /nfs/dbraw/zinc/24/62/07/359246207.db2.gz XEHQLJWKXQCGNV-LBPRGKRZSA-N 0 0 299.277 0.971 40 0 CCABRN Cc1cncc(CN2Cc3ncn(C)c3C[C@H]2CO)n1 ZINC000585094872 359246325 /nfs/dbraw/zinc/24/63/25/359246325.db2.gz RFYNTJBBDJOERD-LBPRGKRZSA-N 0 0 273.340 0.438 40 0 CCABRN Cc1cc(CN2Cc3ncn(C)c3C[C@H]2CO)n(C)n1 ZINC000585094914 359246483 /nfs/dbraw/zinc/24/64/83/359246483.db2.gz UCSHLMUBZVLZQT-LBPRGKRZSA-N 0 0 275.356 0.381 40 0 CCABRN COCC[C@H]1CO[C@H]2CN(C(=O)c3cnccn3)C[C@@H]12 ZINC000585094034 359246557 /nfs/dbraw/zinc/24/65/57/359246557.db2.gz ALPSLRMRAHUCSO-GVXVVHGQSA-N 0 0 277.324 0.600 40 0 CCABRN CS(=O)(=O)NC[C@H]1CN(CC2CCC2)Cc2ccnn21 ZINC000585112719 359250381 /nfs/dbraw/zinc/25/03/81/359250381.db2.gz UJMMGJRHCVGWQP-ZDUSSCGKSA-N 0 0 298.412 0.589 40 0 CCABRN CCn1cc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)c(C)n1 ZINC000585286612 359260350 /nfs/dbraw/zinc/26/03/50/359260350.db2.gz NLLMOMDYWTZMCY-UPJWGTAASA-N 0 0 297.355 0.058 40 0 CCABRN CCCn1cc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1 ZINC000585285418 359260880 /nfs/dbraw/zinc/26/08/80/359260880.db2.gz CFEDDODICOQXGI-UPJWGTAASA-N 0 0 297.355 0.140 40 0 CCABRN Cn1cc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)cn1 ZINC000585288948 359261953 /nfs/dbraw/zinc/26/19/53/359261953.db2.gz LOGRGTGNHYENEV-CYBMUJFWSA-N 0 0 263.297 0.384 40 0 CCABRN COC(=O)C1=CC[C@@H]2C[C@H](C(=O)OC)N(C(C)=O)[C@H]2O1 ZINC000003846729 283745612 /nfs/dbraw/zinc/74/56/12/283745612.db2.gz RXOAEHJYRWQEFZ-KKZNHRDASA-N 0 0 283.280 0.200 40 0 CCABRN O=C(CN1C(=O)CSCC1=O)NCc1ccc(F)cc1 ZINC000002710708 169821779 /nfs/dbraw/zinc/82/17/79/169821779.db2.gz MIVJMXMFZJQHJH-UHFFFAOYSA-N 0 0 296.323 0.544 40 0 CCABRN CCCn1nccc1CNc1cc(C(N)=O)n(C)n1 ZINC000256050480 190003293 /nfs/dbraw/zinc/00/32/93/190003293.db2.gz FECNERQKIXHZHT-UHFFFAOYSA-N 0 0 262.317 0.738 40 0 CCABRN O=C(CO)N1CCC2(CO[C@@H](Cc3cnccn3)C2)CC1 ZINC000257209352 190011916 /nfs/dbraw/zinc/01/19/16/190011916.db2.gz BQBHHCUOEYZDRH-ZDUSSCGKSA-N 0 0 291.351 0.409 40 0 CCABRN Cc1nccc([C@H]2CN(C(=O)c3cccnn3)CCO2)n1 ZINC000257208798 190012538 /nfs/dbraw/zinc/01/25/38/190012538.db2.gz BNQARMGYROZEPZ-CYBMUJFWSA-N 0 0 285.307 0.789 40 0 CCABRN COc1ccccc1CNC(=O)[C@H]1CNCCN1C(C)=O ZINC000257225177 190015728 /nfs/dbraw/zinc/01/57/28/190015728.db2.gz FFESNFYQBGWBLE-CYBMUJFWSA-N 0 0 291.351 0.132 40 0 CCABRN CC(=O)NCc1ccc([C@@H]2CCCN2S(C)(=O)=O)nc1 ZINC000257227821 190016265 /nfs/dbraw/zinc/01/62/65/190016265.db2.gz FRBSPEXGISDDHH-ZDUSSCGKSA-N 0 0 297.380 0.814 40 0 CCABRN CNC(=O)[C@@H]1CN(C(=O)c2ccccn2)CCN1C(C)C ZINC000257220427 190014594 /nfs/dbraw/zinc/01/45/94/190014594.db2.gz DKUXVCCBDCSDTR-ZDUSSCGKSA-N 0 0 290.367 0.362 40 0 CCABRN CC(C)n1nccc1CN1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257253665 190020898 /nfs/dbraw/zinc/02/08/98/190020898.db2.gz JZUHWDUMBWPLBX-QWHCGFSZSA-N 0 0 278.356 0.553 40 0 CCABRN Cc1nccc([C@H]2CN(CC3(O)CCOCC3)CCO2)n1 ZINC000257238204 190018005 /nfs/dbraw/zinc/01/80/05/190018005.db2.gz HJZCZBGCAJHTQN-CQSZACIVSA-N 0 0 293.367 0.700 40 0 CCABRN COc1ncc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1 ZINC000257238668 190018138 /nfs/dbraw/zinc/01/81/38/190018138.db2.gz HLZIZWBKUONBSP-ZDUSSCGKSA-N 0 0 293.367 0.991 40 0 CCABRN CS(=O)(=O)NCc1ccnc([C@@H]2CCCOC2)n1 ZINC000257253673 190021115 /nfs/dbraw/zinc/02/11/15/190021115.db2.gz JZUQFCNQAPICPO-SECBINFHSA-N 0 0 271.342 0.420 40 0 CCABRN O=C(Cn1ccnc1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257255993 190021669 /nfs/dbraw/zinc/02/16/69/190021669.db2.gz KJRMMQFENGQUDR-NSHDSACASA-N 0 0 261.285 0.206 40 0 CCABRN Cc1c[nH]c([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1 ZINC000257259208 190021778 /nfs/dbraw/zinc/02/17/78/190021778.db2.gz KXIJXXFKQMEDQP-SNVBAGLBSA-N 0 0 281.341 0.967 40 0 CCABRN NC(=O)[C@@]1(c2cnccn2)CCCN1Cc1ccncc1 ZINC000257261666 190022194 /nfs/dbraw/zinc/02/21/94/190022194.db2.gz LIIUKYPECDBNEY-HNNXBMFYSA-N 0 0 283.335 0.848 40 0 CCABRN CNC(=O)c1ccccc1-n1cc(CNC(C)=O)cn1 ZINC000257278507 190025254 /nfs/dbraw/zinc/02/52/54/190025254.db2.gz OCNCHHDQNIRJMC-UHFFFAOYSA-N 0 0 272.308 0.868 40 0 CCABRN O=C([C@H]1CCN(c2ncccn2)C1)N1CCOCC1 ZINC000257286723 190026766 /nfs/dbraw/zinc/02/67/66/190026766.db2.gz PMTDMLFLPYGFAQ-NSHDSACASA-N 0 0 262.313 0.162 40 0 CCABRN CO[C@H]1CN(C(=O)Cc2nonc2C)C[C@@]12CCCO2 ZINC000257287652 190027185 /nfs/dbraw/zinc/02/71/85/190027185.db2.gz PQYVXMJUSZIPKD-AAEUAGOBSA-N 0 0 281.312 0.327 40 0 CCABRN O=C(Cn1cc(Cl)cn1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257289406 190027402 /nfs/dbraw/zinc/02/74/02/190027402.db2.gz PYMCSMKATMIDBA-LLVKDONJSA-N 0 0 295.730 0.860 40 0 CCABRN CCn1cc(C(=O)N(C)[C@@H]2CCCC[C@@H](O)[C@@H]2O)c(C)n1 ZINC000257290711 190027834 /nfs/dbraw/zinc/02/78/34/190027834.db2.gz QEAMENYIUONYHC-MGPQQGTHSA-N 0 0 295.383 0.948 40 0 CCABRN CCn1cc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)cn1 ZINC000257320918 190033187 /nfs/dbraw/zinc/03/31/87/190033187.db2.gz VZGOWASLKAPVEW-JHJVBQTASA-N 0 0 289.339 0.594 40 0 CCABRN CNC(=O)CN1CCO[C@@H](c2cc(N(C)C)cc(C)n2)C1 ZINC000257321313 190033592 /nfs/dbraw/zinc/03/35/92/190033592.db2.gz WBCDREYHUAVANX-CQSZACIVSA-N 0 0 292.383 0.575 40 0 CCABRN COC1=CC=C2Nc3nc(N)[nH]c(=O)c3S[C@H]2N1 ZINC000009668014 284755529 /nfs/dbraw/zinc/75/55/29/284755529.db2.gz DIWCYULTZUZEET-SECBINFHSA-N 0 0 265.298 0.171 40 0 CCABRN COCCN1CC[C@@]2(CCCN(C(=O)COC)CC2)C1=O ZINC000108529279 285057051 /nfs/dbraw/zinc/05/70/51/285057051.db2.gz QSQOAVCVTMVPDG-HNNXBMFYSA-N 0 0 298.383 0.510 40 0 CCABRN CCN1CC2(CC1=O)CCN(S(=O)(=O)CC)CC2 ZINC000108530535 285183267 /nfs/dbraw/zinc/18/32/67/285183267.db2.gz DVDHVQPNXJWLGS-UHFFFAOYSA-N 0 0 274.386 0.671 40 0 CCABRN Cc1cc(=O)c2n(CC(=O)c3ccccc3)nc[n+]2[n-]1 ZINC000004662834 260016213 /nfs/dbraw/zinc/01/62/13/260016213.db2.gz ITJFYLJIPUFYGO-UHFFFAOYSA-O 0 0 269.284 0.914 40 0 CCABRN Cc1noc([C@H]2Cn3nccc3CN(S(C)(=O)=O)C2)n1 ZINC000096188873 256816848 /nfs/dbraw/zinc/81/68/48/256816848.db2.gz AJBXNVVFBFXUPC-SECBINFHSA-N 0 0 297.340 0.134 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN(Cc2cnn(C)c2)C1 ZINC000096187743 256816911 /nfs/dbraw/zinc/81/69/11/256816911.db2.gz HKGKCMQHQZLSFC-ZDUSSCGKSA-N 0 0 275.356 0.895 40 0 CCABRN CCOC[C@@H]1Cn2nccc2CN(S(C)(=O)=O)C1 ZINC000096188952 256818010 /nfs/dbraw/zinc/81/80/10/256818010.db2.gz OVKZBFJZEWVZON-JTQLQIEISA-N 0 0 273.358 0.311 40 0 CCABRN CCOCC(=O)N1Cc2cnn(C)c2[C@H](COC)C1 ZINC000096198227 256819222 /nfs/dbraw/zinc/81/92/22/256819222.db2.gz DUNQUEQGDYQVSI-NSHDSACASA-N 0 0 267.329 0.529 40 0 CCABRN CCOC(=O)[C@@H](COC)[C@H](C(=O)CC)C(=O)OCC ZINC000001707727 388754196 /nfs/dbraw/zinc/75/41/96/388754196.db2.gz PZTGQENGIHOALM-GXSJLCMTSA-N 0 0 274.313 0.971 40 0 CCABRN O=C1N=C(N=c2[nH]c3ccc(Cl)cc3[nH]2)NC1=O ZINC000005159175 388762340 /nfs/dbraw/zinc/76/23/40/388762340.db2.gz URZAOODPULOJSQ-UHFFFAOYSA-N 0 0 263.644 0.641 40 0 CCABRN CN1CCN(c2nccc(Br)n2)CC1 ZINC000044118238 388870832 /nfs/dbraw/zinc/87/08/32/388870832.db2.gz JACYMTUESOGLHT-UHFFFAOYSA-N 0 0 257.135 0.991 40 0 CCABRN O=S1(=O)CC[C@@H](NC(=S)OCCCCCCO)C1 ZINC000040167917 388850950 /nfs/dbraw/zinc/85/09/50/388850950.db2.gz OBCUBKDLVAUJDP-SNVBAGLBSA-N 0 0 295.426 0.617 40 0 CCABRN C[NH+](C)[C@@](C(=O)[O-])(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072210154 388959778 /nfs/dbraw/zinc/95/97/78/388959778.db2.gz CMDOSJWACNQRCU-OCCSQVGLSA-N 0 0 297.376 0.963 40 0 CCABRN Cc1cc(N2CCO[C@](C)(C(=O)N(C)C)C2)ncn1 ZINC000072379628 388961224 /nfs/dbraw/zinc/96/12/24/388961224.db2.gz AZLPTTFXAFQEBV-ZDUSSCGKSA-N 0 0 264.329 0.469 40 0 CCABRN CN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1 ZINC000070270994 388955813 /nfs/dbraw/zinc/95/58/13/388955813.db2.gz DIJFVXTVEQJMDY-UHFFFAOYSA-N 0 0 295.364 0.117 40 0 CCABRN O=C(c1ccncc1)N1CCC2(CCNC2=O)CC1 ZINC000096157715 389046211 /nfs/dbraw/zinc/04/62/11/389046211.db2.gz GDHPLHDGVYGXOU-UHFFFAOYSA-N 0 0 259.309 0.824 40 0 CCABRN O=C(c1[nH]nc2c1CN([C@@H]1CCOC1)CC2)N1CCCC1 ZINC000096187391 389048196 /nfs/dbraw/zinc/04/81/96/389048196.db2.gz LTGODAZARTUIQD-LLVKDONJSA-N 0 0 290.367 0.793 40 0 CCABRN O=C(c1cnccn1)N1C[C@H](OCC2CC2)[C@H]2COC[C@H]21 ZINC000096185031 389048348 /nfs/dbraw/zinc/04/83/48/389048348.db2.gz GYLSZMQCQQZOHQ-YUTCNCBUSA-N 0 0 289.335 0.743 40 0 CCABRN O=C(c1[nH]nc2c1CN([C@H]1CCOC1)CC2)N1CCCC1 ZINC000096187392 389048410 /nfs/dbraw/zinc/04/84/10/389048410.db2.gz LTGODAZARTUIQD-NSHDSACASA-N 0 0 290.367 0.793 40 0 CCABRN Cc1cc(C(=O)NC[C@H]2COCc3c(C)nnn3C2)no1 ZINC000096199337 389050769 /nfs/dbraw/zinc/05/07/69/389050769.db2.gz BAGNBCFZKZWYNS-SNVBAGLBSA-N 0 0 291.311 0.459 40 0 CCABRN Cc1cnc(N2CCC3(CC2)OCC(=O)N[C@@H]3C)nc1 ZINC000096201487 389051131 /nfs/dbraw/zinc/05/11/31/389051131.db2.gz WTJQJTNPVCFZRD-LLVKDONJSA-N 0 0 276.340 0.659 40 0 CCABRN CO[C@@H]1CCN(S(=O)(=O)C2CC2)[C@H]1Cc1cnn(C)c1 ZINC000096200211 389051345 /nfs/dbraw/zinc/05/13/45/389051345.db2.gz HKFQOLAGLLLTSF-QWHCGFSZSA-N 0 0 299.396 0.544 40 0 CCABRN COC[C@H]1Cn2cncc2CN(c2cc(OC)ncn2)C1 ZINC000096216749 389052759 /nfs/dbraw/zinc/05/27/59/389052759.db2.gz MARNXJHQOWOJOR-LLVKDONJSA-N 0 0 289.339 0.965 40 0 CCABRN Cc1noc([C@H]2CO[C@@H]3CN(Cc4cnn(C)c4)C[C@H]23)n1 ZINC000096217123 389053090 /nfs/dbraw/zinc/05/30/90/389053090.db2.gz VDHXFQAOUNZFQW-FRRDWIJNSA-N 0 0 289.339 0.726 40 0 CCABRN CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)C1CC1)C2 ZINC000096215142 389053134 /nfs/dbraw/zinc/05/31/34/389053134.db2.gz QMESXJGILVTREG-CYBMUJFWSA-N 0 0 286.397 0.813 40 0 CCABRN c1cc(NC2CCOCC2)nc([C@@H]2COCCN2)n1 ZINC000096218754 389053692 /nfs/dbraw/zinc/05/36/92/389053692.db2.gz ACBONWUSZOEKKB-NSHDSACASA-N 0 0 264.329 0.728 40 0 CCABRN CNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1 ZINC000096219828 389053921 /nfs/dbraw/zinc/05/39/21/389053921.db2.gz MJOUNJOKDGFCJI-INTQDDNPSA-N 0 0 280.303 0.346 40 0 CCABRN CN(C)C(=O)[C@H]1C[C@@]12CCN(C(=O)c1ccnnc1)C2 ZINC000096228629 389054215 /nfs/dbraw/zinc/05/42/15/389054215.db2.gz POCNNHXQDMPWTE-BXUZGUMPSA-N 0 0 274.324 0.417 40 0 CCABRN CNC(=O)[C@H]1Cn2ccnc2C2(CCN(CCF)CC2)O1 ZINC000096243566 389055303 /nfs/dbraw/zinc/05/53/03/389055303.db2.gz YSOVISMVHZFUMZ-LLVKDONJSA-N 0 0 296.346 0.289 40 0 CCABRN CN1c2ccccc2[C@@]2(C[C@H]2C(=O)NCCO)C1=O ZINC000096243444 389055643 /nfs/dbraw/zinc/05/56/43/389055643.db2.gz SIOALRDYQPAAGH-IINYFYTJSA-N 0 0 260.293 0.029 40 0 CCABRN Cn1nc(Cn2ccnc2)c2c1CN([C@@H]1CCOC1)C2 ZINC000096259111 389057846 /nfs/dbraw/zinc/05/78/46/389057846.db2.gz JAKXIVVQPXCLIF-LLVKDONJSA-N 0 0 273.340 0.769 40 0 CCABRN C[C@@H](O)C(Br)(Br)S(C)(=O)=O ZINC000096520851 389064197 /nfs/dbraw/zinc/06/41/97/389064197.db2.gz WRPZUDPNJQSDNW-GSVOUGTGSA-N 0 0 295.980 0.855 40 0 CCABRN CC(C)(C)OC(=O)N[C@@H]1CN2CCOC[C@]2(C)[C@H]1O ZINC000306224756 389090604 /nfs/dbraw/zinc/09/06/04/389090604.db2.gz DVLKMULDDOOKFR-GBIKHYSHSA-N 0 0 272.345 0.345 40 0 CCABRN COc1cc2c(cc1OC)[C@H]1CN(C)C[C@@]1(C(=O)[O-])[NH2+]C2 ZINC000225609506 389145856 /nfs/dbraw/zinc/14/58/56/389145856.db2.gz YBJHYAYHGCNOSS-IAQYHMDHSA-N 0 0 292.335 0.659 40 0 CCABRN COCCNC(=O)C(=O)NCc1cccc(C)c1 ZINC000242774080 389202785 /nfs/dbraw/zinc/20/27/85/389202785.db2.gz DTPNYZUYGRQICZ-UHFFFAOYSA-N 0 0 250.298 0.374 40 0 CCABRN CS(=O)(=O)[C@@H]1[C@@H](CO)[C@H]1c1ccc2c(c1)OCO2 ZINC000252516672 389265489 /nfs/dbraw/zinc/26/54/89/389265489.db2.gz VWTSPLBFTNYQJR-XXILOJSOSA-N 0 0 270.306 0.534 40 0 CCABRN Cc1cc(NC(=O)[C@H]2CCN(c3cccnn3)C2)n[nH]1 ZINC000257322821 389269781 /nfs/dbraw/zinc/26/97/81/389269781.db2.gz WHNSEFYMMGGWJU-JTQLQIEISA-N 0 0 272.312 0.973 40 0 CCABRN COc1cccc(CNC(=O)C(=O)NCCCCCO)c1 ZINC000408706618 389374754 /nfs/dbraw/zinc/37/47/54/389374754.db2.gz ARSCCAUKQJNOBI-UHFFFAOYSA-N 0 0 294.351 0.590 40 0 CCABRN COCCNC(=O)C(=O)NCc1cccc(Cl)c1 ZINC000408708277 389375162 /nfs/dbraw/zinc/37/51/62/389375162.db2.gz XCVCRAAZEGZRLT-UHFFFAOYSA-N 0 0 270.716 0.719 40 0 CCABRN CCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000408709420 389375963 /nfs/dbraw/zinc/37/59/63/389375963.db2.gz SNNLOISRCGTLHM-UHFFFAOYSA-N 0 0 275.308 0.653 40 0 CCABRN CC[C@@H]1C(=O)N(CC)CCN1S(=O)(=O)C1CC1 ZINC000335819044 389611853 /nfs/dbraw/zinc/61/18/53/389611853.db2.gz YWTCKAVVIGQHOS-SNVBAGLBSA-N 0 0 260.359 0.421 40 0 CCABRN Cc1c(C(=O)N2CCC[C@H]2C(=O)NC(C)C)cnn1C ZINC000644149473 390148435 /nfs/dbraw/zinc/14/84/35/390148435.db2.gz UFNATADDHJVUTK-LBPRGKRZSA-N 0 0 278.356 0.858 40 0 CCABRN CCOC(=O)c1cn(C)nc1CN1CCOCC1 ZINC000575441315 390840134 /nfs/dbraw/zinc/84/01/34/390840134.db2.gz CDRCQDGOKSKBTD-UHFFFAOYSA-N 0 0 253.302 0.429 40 0 CCABRN CNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O ZINC000224700347 130805030 /nfs/dbraw/zinc/80/50/30/130805030.db2.gz BITNXVIMGBQNRU-UHFFFAOYSA-N 0 0 290.772 0.848 40 0 CCABRN O=C([C@@H]1CCCN(c2cccnn2)C1)N1CCC(O)CC1 ZINC000072366440 134987422 /nfs/dbraw/zinc/98/74/22/134987422.db2.gz SMFODOJELSAYNW-GFCCVEGCSA-N 0 0 290.367 0.676 40 0 CCABRN CN(C)C(=O)[C@H]1CCC[C@@]12CCN(S(C)(=O)=O)C2 ZINC000108536590 289022454 /nfs/dbraw/zinc/02/24/54/289022454.db2.gz WDTZBWGEAZOYQA-PWSUYJOCSA-N 0 0 274.386 0.526 40 0 CCABRN C[C@H]1C(=O)N2C(=O)[C@H](C)[C@H](C)C(=O)N2C(=O)[C@H]1C ZINC000004404082 299693029 /nfs/dbraw/zinc/69/30/29/299693029.db2.gz YTTHTJXLGMDAOV-KVFPUHGPSA-N 0 0 252.270 0.183 40 0 CCABRN CO[C@H]1CO[C@@]2(CCN(C(=O)c3ccno3)C2)C1 ZINC000096072194 286079294 /nfs/dbraw/zinc/07/92/94/286079294.db2.gz CRNFXFXCHFPWMI-SKDRFNHKSA-N 0 0 252.270 0.695 40 0 CCABRN CCOC[C@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218076647 286181626 /nfs/dbraw/zinc/18/16/26/286181626.db2.gz FBECYBTWPPWKOZ-RDBSUJKOSA-N 0 0 299.392 0.940 40 0 CCABRN COCCC(=O)N1CCCC[C@@H]1c1nncn1C ZINC000072383340 292270658 /nfs/dbraw/zinc/27/06/58/292270658.db2.gz HSUUALKFYKFASS-SNVBAGLBSA-N 0 0 252.318 0.905 40 0 CCABRN Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C ZINC000004587532 169987418 /nfs/dbraw/zinc/98/74/18/169987418.db2.gz VFSWYCIABRLYJU-QNWHQSFQSA-N 0 0 253.298 0.154 40 0 CCABRN OC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2s1 ZINC000004777680 170015812 /nfs/dbraw/zinc/01/58/12/170015812.db2.gz WHLUZAJJTDNZKX-FKTZTGRPSA-N 0 0 255.295 0.044 40 0 CCABRN O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nccnc2c1 ZINC000004860900 170031992 /nfs/dbraw/zinc/03/19/92/170031992.db2.gz CVHBDZGWXVPJAG-SNVBAGLBSA-N 0 0 291.332 0.547 40 0 CCABRN Cc1nc2n(n1)[C@H](C(=O)NCCc1ccccc1)CC(=O)N2 ZINC000004999319 170052577 /nfs/dbraw/zinc/05/25/77/170052577.db2.gz OUDIOJWDDOTHFG-LBPRGKRZSA-N 0 0 299.334 0.829 40 0 CCABRN CNC(=O)N[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC ZINC000005124836 170068337 /nfs/dbraw/zinc/06/83/37/170068337.db2.gz LSNXEDYXKIMDLH-BXKDBHETSA-N 0 0 276.296 0.038 40 0 CCABRN CO[C@H]1C[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](C)O1 ZINC000005373098 170090310 /nfs/dbraw/zinc/09/03/10/170090310.db2.gz LVWXNMFBEPMGEA-SQNXGDPESA-N 0 0 265.309 0.927 40 0 CCABRN Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1 ZINC000005418558 170096688 /nfs/dbraw/zinc/09/66/88/170096688.db2.gz BMZYEQKNCJNHEB-LMOYCYGVSA-N 0 0 285.299 0.800 40 0 CCABRN CSc1nc(S(C)(=O)=O)nc2[nH]c(=O)[nH]c21 ZINC000005424969 170098044 /nfs/dbraw/zinc/09/80/44/170098044.db2.gz CIVYJXXQZDUSIW-UHFFFAOYSA-N 0 0 260.300 0.136 40 0 CCABRN CCS[C@@H]1[C@@H](O)[C@@H](n2cnc3cncnc32)O[C@H]1CO ZINC000005743128 170136338 /nfs/dbraw/zinc/13/63/38/170136338.db2.gz LPTIJKYPZLHPJZ-WYFGTUCQSA-N 0 0 296.352 0.199 40 0 CCABRN NC(=O)C(=Cc1ccc(Br)cc1)C(N)=O ZINC000005944731 170160564 /nfs/dbraw/zinc/16/05/64/170160564.db2.gz WCVVMIJDOYSOPH-UHFFFAOYSA-N 0 0 269.098 0.803 40 0 CCABRN COCCNC(=S)NNC(=S)Nc1ccccc1 ZINC000006568964 170214282 /nfs/dbraw/zinc/21/42/82/170214282.db2.gz FNMDQEBYPKSSQN-UHFFFAOYSA-N 0 0 284.410 0.999 40 0 CCABRN CCOCCCNC(=O)C(=O)N1CCCCCC1 ZINC000006957631 170258787 /nfs/dbraw/zinc/25/87/87/170258787.db2.gz OVCUWRLGVXBTLP-UHFFFAOYSA-N 0 0 256.346 0.932 40 0 CCABRN CNS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000007667743 170296829 /nfs/dbraw/zinc/29/68/29/170296829.db2.gz CZFCTWVUAIUNDX-UHFFFAOYSA-N 0 0 258.299 0.562 40 0 CCABRN O=C(CNS(=O)(=O)c1ccc(F)cc1)NC1CC1 ZINC000008034892 170315553 /nfs/dbraw/zinc/31/55/53/170315553.db2.gz ZAIAOACVLIIEAF-UHFFFAOYSA-N 0 0 272.301 0.383 40 0 CCABRN COc1ccc(NC(=O)C[C@@H]2NCCNC2=O)cc1Cl ZINC000008209213 170324767 /nfs/dbraw/zinc/32/47/67/170324767.db2.gz ZMQHZFDFXMSGRE-JTQLQIEISA-N 0 0 297.742 0.765 40 0 CCABRN COc1ccc(OC)c(N2C[C@H](C(N)=O)CC2=O)c1 ZINC000008266943 170327633 /nfs/dbraw/zinc/32/76/33/170327633.db2.gz KVWMFICFWCHVKN-MRVPVSSYSA-N 0 0 264.281 0.542 40 0 CCABRN Cn1c2[nH]c(CCc3ccccn3)nc2c(=O)n(C)c1=O ZINC000008616166 170343075 /nfs/dbraw/zinc/34/30/75/170343075.db2.gz RXHSHDPDBDAEIV-UHFFFAOYSA-N 0 0 285.307 0.141 40 0 CCABRN COc1cc2oc(=O)ccc2cc1[C@H](O)[C@H](O)C(C)(C)O ZINC000014589862 170638579 /nfs/dbraw/zinc/63/85/79/170638579.db2.gz PCSZTTAMZGNQNB-KBPBESRZSA-N 0 0 294.303 0.967 40 0 biogenic,in-vitro CCABRN CC(=O)Nc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 ZINC000020309978 171143918 /nfs/dbraw/zinc/14/39/18/171143918.db2.gz DIBBCKYCLQOSQA-SECBINFHSA-N 0 0 261.281 0.483 40 0 CCABRN NC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000035352112 172143544 /nfs/dbraw/zinc/14/35/44/172143544.db2.gz DZAXZQCUEHTCSY-UHFFFAOYSA-N 0 0 296.758 0.975 40 0 CCABRN O=C(NCCN1CCOCC1)c1cc(Cl)ccn1 ZINC000037301982 173107530 /nfs/dbraw/zinc/10/75/30/173107530.db2.gz SUDRCFXNZASXTF-UHFFFAOYSA-N 0 0 269.732 0.797 40 0 CCABRN CS(=O)(=O)NC1=NCN(Cc2cccc(F)c2)CN1 ZINC000040387270 174251826 /nfs/dbraw/zinc/25/18/26/174251826.db2.gz YSHQRNOSXDSBPA-UHFFFAOYSA-N 0 0 286.332 0.051 40 0 CCABRN CNC(=O)c1cccc([C@@H]2CNCCN2C(C)=O)c1 ZINC000072344378 176372946 /nfs/dbraw/zinc/37/29/46/176372946.db2.gz WFRHBOHVKODODC-ZDUSSCGKSA-N 0 0 261.325 0.539 40 0 CCABRN COC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2)c1 ZINC000072366057 176380942 /nfs/dbraw/zinc/38/09/42/176380942.db2.gz UFFSFKCRXYFDMO-CYBMUJFWSA-N 0 0 262.309 0.966 40 0 CCABRN CC(=O)N1CCN(CC(N)=O)[C@@H](c2ccccc2)C1 ZINC000072366596 176381494 /nfs/dbraw/zinc/38/14/94/176381494.db2.gz XVCJTRXHZJQFAZ-CYBMUJFWSA-N 0 0 261.325 0.377 40 0 CCABRN O=C(NCC1CCOCC1)[C@H]1CCN(c2cccnn2)C1 ZINC000072366502 176381883 /nfs/dbraw/zinc/38/18/83/176381883.db2.gz SMQYZFWHVYIYNZ-ZDUSSCGKSA-N 0 0 290.367 0.846 40 0 CCABRN CNC(=O)[C@]1(C)CN(Cc2ccnn2C(C)C)CCO1 ZINC000072379934 176387142 /nfs/dbraw/zinc/38/71/42/176387142.db2.gz MWCLSPPTYUOXGK-AWEZNQCLSA-N 0 0 280.372 0.801 40 0 CCABRN Cc1ccnc(C2CN(C(=O)c3cnccn3)C2)n1 ZINC000072385261 176389726 /nfs/dbraw/zinc/38/97/26/176389726.db2.gz AFWRHCHXOZJBMZ-UHFFFAOYSA-N 0 0 255.281 0.815 40 0 CCABRN CNC(=O)[C@@]1(C)CCCN(C(=O)c2coc(C)n2)C1 ZINC000072386306 176391719 /nfs/dbraw/zinc/39/17/19/176391719.db2.gz YDSNQKCPGZZJCA-ZDUSSCGKSA-N 0 0 265.313 0.971 40 0 CCABRN CC(=O)N1CC[C@@H]1c1cc(NCC[S@@](C)=O)nc(C)n1 ZINC000072387642 176392526 /nfs/dbraw/zinc/39/25/26/176392526.db2.gz XFPXFBGCLNLNLM-ODXCJYRJSA-N 0 0 296.396 0.869 40 0 CCABRN Cc1nc(NCC[S@](C)=O)cc([C@H]2CN(C)CCO2)n1 ZINC000072387889 176393321 /nfs/dbraw/zinc/39/33/21/176393321.db2.gz LOBQMOHBCZJJSJ-MPBGBICISA-N 0 0 298.412 0.579 40 0 CCABRN COc1cc(C(=O)NCCn2nc(C)nc2C)ccn1 ZINC000072398368 176396400 /nfs/dbraw/zinc/39/64/00/176396400.db2.gz QBWZDWJNJVWIRS-UHFFFAOYSA-N 0 0 275.312 0.729 40 0 CCABRN C[C@H]1C[C@H]1C(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1 ZINC000072398497 176396795 /nfs/dbraw/zinc/39/67/95/176396795.db2.gz QLJKAEOXWVZMMB-GARJFASQSA-N 0 0 290.367 0.808 40 0 CCABRN COc1cccc(CN2CCN3C(=O)NC[C@H]3C2)c1 ZINC000077266430 177247332 /nfs/dbraw/zinc/24/73/32/177247332.db2.gz QBOFCEDHTDFZSX-LBPRGKRZSA-N 0 0 261.325 0.905 40 0 biogenic,in-vitro CCABRN CN1C[C@H]2CN(Cc3nccs3)CCN2C1=O ZINC000077266822 177247375 /nfs/dbraw/zinc/24/73/75/177247375.db2.gz SQSHJWBBAVWLDA-VIFPVBQESA-N 0 0 252.343 0.695 40 0 biogenic,in-vitro CCABRN C[NH+](C)Cc1c(=O)n(-c2ccccc2)c(=O)[nH]c1C(=O)[O-] ZINC000222657303 544823174 /nfs/dbraw/zinc/82/31/74/544823174.db2.gz CWQVGTLITVUSDT-UHFFFAOYSA-N 0 0 289.291 0.286 40 0 CCABRN CC(=O)[C@@H](C)n1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O ZINC000009789656 277094808 /nfs/dbraw/zinc/09/48/08/277094808.db2.gz KVBJYWBWRMXKGA-SSDOTTSWSA-N 0 0 290.279 0.399 40 0 CCABRN CNC(=O)[C@]1(C)CCCN(CC(=O)Nc2nccs2)C1 ZINC000072392227 277254659 /nfs/dbraw/zinc/25/46/59/277254659.db2.gz YRJOUWROJPRVET-CYBMUJFWSA-N 0 0 296.396 0.930 40 0 CCABRN COC[C@@H]1Cn2ccnc2CN([C@H]2CCOC2)C1 ZINC000107208677 277255578 /nfs/dbraw/zinc/25/55/78/277255578.db2.gz OTVSRNVXZACKOO-NEPJUHHUSA-N 0 0 251.330 0.750 40 0 CCABRN COc1cc(N2CCc3ccc(=O)[nH]c3CC2)ncn1 ZINC000096067719 277827076 /nfs/dbraw/zinc/82/70/76/277827076.db2.gz LIXKPEXOUKYFCR-UHFFFAOYSA-N 0 0 272.308 0.779 40 0 CCABRN Cc1cn(C)c([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000257280600 279000244 /nfs/dbraw/zinc/00/02/44/279000244.db2.gz OLNOIGHRQOQXCI-SNVBAGLBSA-N 0 0 287.323 0.442 40 0 CCABRN O=C(c1csnn1)N1CC[C@H]2[C@H]1CC(=O)N2CC1CC1 ZINC000096081305 280237712 /nfs/dbraw/zinc/23/77/12/280237712.db2.gz YMJJLCVLWCGKEQ-WDEREUQCSA-N 0 0 292.364 0.764 40 0 CCABRN O=S1(=O)CC[C@@H](n2nnnc2-c2ccco2)C1 ZINC000095116764 280349116 /nfs/dbraw/zinc/34/91/16/280349116.db2.gz IELIHSPZTCKWJP-SSDOTTSWSA-N 0 0 254.271 0.293 40 0 CCABRN CN1CCNC(=O)C12CCN(C(=O)OC(C)(C)C)CC2 ZINC000091303403 290060649 /nfs/dbraw/zinc/06/06/49/290060649.db2.gz HMWQYKNVHLSCQK-UHFFFAOYSA-N 0 0 283.372 0.818 40 0 CCABRN Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257202490 293096546 /nfs/dbraw/zinc/09/65/46/293096546.db2.gz AMCQLIAHKMWPQH-ZFWWWQNUSA-N 0 0 293.367 0.711 40 0 CCABRN Cn1c(OCC(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000001648250 294169587 /nfs/dbraw/zinc/16/95/87/294169587.db2.gz PAVHASSRVWVCLU-UHFFFAOYSA-N 0 0 280.328 0.396 40 0 CCABRN N=C1O[C@H]2CSC[C@@H]2N1C(=O)c1cnccn1 ZINC000072397924 295024053 /nfs/dbraw/zinc/02/40/53/295024053.db2.gz DITFCPDSUKXPPV-YUMQZZPRSA-N 0 0 250.283 0.368 40 0 CCABRN COc1ccc2c(c1)N[C@]1(C=C(C)OC(N)=C1C(N)=O)O2 ZINC000040545180 295265584 /nfs/dbraw/zinc/26/55/84/295265584.db2.gz WCSUSNCXEWQDPT-CQSZACIVSA-N 0 0 289.291 0.785 40 0 CCABRN COc1ccccc1N1C(=O)O[C@H]2CS(=O)(=O)C[C@H]21 ZINC000217365665 295367794 /nfs/dbraw/zinc/36/77/94/295367794.db2.gz DOERWKXCKRHVMS-KOLCDFICSA-N 0 0 283.305 0.817 40 0 CCABRN [NH3+]C[C@@]1(C(=O)[O-])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217977478 303413379 /nfs/dbraw/zinc/41/33/79/303413379.db2.gz NFZQQIGVRFLBCB-KOLCDFICSA-N 0 0 255.295 0.262 40 0 CCABRN O=C(NC1CC1)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21 ZINC000097953640 303731462 /nfs/dbraw/zinc/73/14/62/303731462.db2.gz LNNBCRLWFZXUTD-RWMBFGLXSA-N 0 0 288.351 0.597 40 0 CCABRN Cc1c(-n2cnnc2)cc(C(N)=O)cc1-n1cnnc1 ZINC000070461770 518185690 /nfs/dbraw/zinc/18/56/90/518185690.db2.gz CUFAYVZKQBSMTE-UHFFFAOYSA-N 0 0 269.268 0.255 40 0 CCABRN COC(=O)C(NCc1ccc(OC)cc1OC)C(=O)OC ZINC000038316462 522806300 /nfs/dbraw/zinc/80/63/00/522806300.db2.gz VQUUNONLCGQFRR-UHFFFAOYSA-N 0 0 297.307 0.508 40 0 CCABRN COc1cc(CNN)cc(I)c1O ZINC000199545168 567906354 /nfs/dbraw/zinc/90/63/54/567906354.db2.gz ABFHCFSKDICECS-UHFFFAOYSA-N 0 0 294.092 0.969 40 0 CCABRN OCCN1CCN(c2ccnc(N3CCCCC3)n2)CC1 ZINC000196199953 581102621 /nfs/dbraw/zinc/10/26/21/581102621.db2.gz KWEOJRBZCUFGSB-UHFFFAOYSA-N 0 0 291.399 0.581 40 0 CCABRN O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@H]2N1CC1CC1 ZINC000096054261 185075581 /nfs/dbraw/zinc/07/55/81/185075581.db2.gz STIMJTKHVDMKNV-HUUCEWRRSA-N 0 0 287.363 0.903 40 0 CCABRN COCC(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 ZINC000096054022 185076056 /nfs/dbraw/zinc/07/60/56/185076056.db2.gz KKOWFLFZICOWBV-QWRGUYRKSA-N 0 0 262.313 0.018 40 0 CCABRN CN(C)C(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2c1cnn(C)c1 ZINC000096056632 185077840 /nfs/dbraw/zinc/07/78/40/185077840.db2.gz QDMKGJKFJXTYFW-VXGBXAGGSA-N 0 0 291.355 0.671 40 0 CCABRN C[C@H]1NC(=O)COC12CCN(C(=O)c1ccoc1)CC2 ZINC000096062200 185083024 /nfs/dbraw/zinc/08/30/24/185083024.db2.gz SJRZJGDSYASUNU-SNVBAGLBSA-N 0 0 278.308 0.789 40 0 CCABRN Cn1cc(C(=O)N2CC3(C2)CCN(c2ncccn2)C3)cn1 ZINC000096070845 185087321 /nfs/dbraw/zinc/08/73/21/185087321.db2.gz KVGSSCBGQJRZEO-UHFFFAOYSA-N 0 0 298.350 0.563 40 0 CCABRN Cc1cnc(C(=O)N2CC[C@@]3(C[C@H]3C(=O)N(C)C)C2)cn1 ZINC000096075898 185089093 /nfs/dbraw/zinc/08/90/93/185089093.db2.gz FBCUMNPNXGOIRQ-XHDPSFHLSA-N 0 0 288.351 0.725 40 0 CCABRN COC(=O)c1c(N)c(C(N)=O)nn1-c1ccc(Cl)cc1 ZINC000095116771 349590614 /nfs/dbraw/zinc/59/06/14/349590614.db2.gz QFBMVCYQZCUSAT-UHFFFAOYSA-N 0 0 294.698 0.993 40 0 CCABRN O=C(c1ccccn1)N1CCC2(CCNC2=O)CC1 ZINC000096046701 349616614 /nfs/dbraw/zinc/61/66/14/349616614.db2.gz XHMABFVXLJMUBI-UHFFFAOYSA-N 0 0 259.309 0.824 40 0 CCABRN COCCN1CCN(S(C)(=O)=O)Cc2cccnc21 ZINC000096060941 349616838 /nfs/dbraw/zinc/61/68/38/349616838.db2.gz JQFVFTGYXLMZAV-UHFFFAOYSA-N 0 0 285.369 0.310 40 0 CCABRN COc1ccc(C[C@H](C)NC(C)=O)cc1S(N)(=O)=O ZINC000098177427 349654066 /nfs/dbraw/zinc/65/40/66/349654066.db2.gz KDHJIWMGQFZAOV-QMMMGPOBSA-N 0 0 286.353 0.410 40 0 CCABRN COC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000100420031 349658029 /nfs/dbraw/zinc/65/80/29/349658029.db2.gz BQULDHJKWBKOJR-AEISUSGSSA-N 0 0 292.291 0.087 40 0 CCABRN O=C1OCCC1=CNCCCNC=C1CCOC1=O ZINC000104158853 349710241 /nfs/dbraw/zinc/71/02/41/349710241.db2.gz PFHXZJCFODGLEB-PNQPDEHRSA-N 0 0 266.297 0.217 40 0 CCABRN CS(=O)(=O)N1CCC[C@@]2(C[C@@H](n3cnnc3)CO2)C1 ZINC000107787796 349740902 /nfs/dbraw/zinc/74/09/02/349740902.db2.gz SNWPKEJDJGYXBE-GHMZBOCLSA-N 0 0 286.357 0.034 40 0 CCABRN COC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N ZINC000085397149 179049741 /nfs/dbraw/zinc/04/97/41/179049741.db2.gz NPFZLBWEIBUUMK-UHFFFAOYSA-N 0 0 276.252 0.407 40 0 CCABRN O=C(N[C@H]1C[C@@H](O)[C@H](CO)C1)c1cc(C2CC2)on1 ZINC000085469398 179074925 /nfs/dbraw/zinc/07/49/25/179074925.db2.gz XPYBWRFAKBMCBI-IQJOONFLSA-N 0 0 266.297 0.414 40 0 CCABRN COc1cccc(OCC(=O)N[C@H]2C[C@@H](O)[C@H](CO)C2)c1 ZINC000085468925 179074058 /nfs/dbraw/zinc/07/40/58/179074058.db2.gz JTEUVKCZUGWGPI-MISXGVKJSA-N 0 0 295.335 0.322 40 0 CCABRN COC[C@@]1(CNC(=O)Nc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430715 290813921 /nfs/dbraw/zinc/81/39/21/290813921.db2.gz YPTCTQGXAXQINS-IMRBUKKESA-N 0 0 295.339 0.352 40 0 biogenic,in-vitro CCABRN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CCn1cncn1 ZINC000261588711 137010780 /nfs/dbraw/zinc/01/07/80/137010780.db2.gz KHQBXIZPAPAXHU-TUAOUCFPSA-N 0 0 264.329 0.996 40 0 CCABRN CC(=O)OC[C@@H]1CN2C[C@]1(c1ccccc1)C(=O)NC2=O ZINC000001563810 347956355 /nfs/dbraw/zinc/95/63/55/347956355.db2.gz MDPLXPKSWGWVRB-SWLSCSKDSA-N 0 0 288.303 0.669 40 0 CCABRN COC(=O)CNC(=O)[C@H](N)CSC(=O)c1ccccc1 ZINC000001578129 347956916 /nfs/dbraw/zinc/95/69/16/347956916.db2.gz OHSGXPAYZXLYPP-SNVBAGLBSA-N 0 0 296.348 0.177 40 0 CCABRN O=S(=O)(Nc1ccccc1)C1=CCS(=O)(=O)C1 ZINC000003019139 347976765 /nfs/dbraw/zinc/97/67/65/347976765.db2.gz UTMJFNSQVAQICX-UHFFFAOYSA-N 0 0 273.335 0.741 40 0 CCABRN [NH3+][C@H](CCSCCSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000001674994 347959652 /nfs/dbraw/zinc/95/96/52/347959652.db2.gz IONUJTAFZALWBL-OCAPTIKFSA-N 0 0 296.414 0.057 40 0 CCABRN CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)N(CO)C1=O ZINC000001687643 347960733 /nfs/dbraw/zinc/96/07/33/347960733.db2.gz VBBSHWTZVZMKHA-GHMZBOCLSA-N 0 0 256.346 0.724 40 0 CCABRN NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1 ZINC000001711134 347960834 /nfs/dbraw/zinc/96/08/34/347960834.db2.gz BPHLTLXWLVICLX-ZDUSSCGKSA-N 0 0 285.303 0.614 40 0 CCABRN Cn1ccc(C(=O)NCCCN2CCCC2=O)n1 ZINC000002778507 347972421 /nfs/dbraw/zinc/97/24/21/347972421.db2.gz KQXLIJGDZKBFTG-UHFFFAOYSA-N 0 0 250.302 0.162 40 0 CCABRN COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000003010435 347975971 /nfs/dbraw/zinc/97/59/71/347975971.db2.gz VKFDJBFIVUKVCL-MFKMUULPSA-N 0 0 292.335 0.412 40 0 CCABRN COC(=O)C1(C(=O)OC)Cc2cccc(OC)c2C(=O)O1 ZINC000003847784 347986080 /nfs/dbraw/zinc/98/60/80/347986080.db2.gz WUZXBCDWEDGMBG-UHFFFAOYSA-N 0 0 294.259 0.493 40 0 CCABRN Nc1nnn(CCOc2nonc2-c2ccccc2)n1 ZINC000006344726 348004251 /nfs/dbraw/zinc/00/42/51/348004251.db2.gz SLGLSULKCBDLCE-UHFFFAOYSA-N 0 0 273.256 0.384 40 0 CCABRN COC(=O)CN1C(=O)C(=Cc2cccs2)NC1=S ZINC000008092033 348010257 /nfs/dbraw/zinc/01/02/57/348010257.db2.gz ISXZZHXONUAQDG-YVMONPNESA-N 0 0 282.346 0.979 40 0 CCABRN COc1cc(/C=C2/NC(=O)N(C)C2=O)cc2c1OCO2 ZINC000008091564 348010278 /nfs/dbraw/zinc/01/02/78/348010278.db2.gz KUQHELYXGGZWLJ-FPYGCLRLSA-N 0 0 276.248 0.946 40 0 CCABRN COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc2c1OCO2 ZINC000008111406 348010596 /nfs/dbraw/zinc/01/05/96/348010596.db2.gz JFVOIMMZAHPVFZ-WAPJZHGLSA-N 0 0 289.247 0.526 40 0 CCABRN COC(=O)/C(NC(C)=O)=C(\C)I ZINC000008700469 348013143 /nfs/dbraw/zinc/01/31/43/348013143.db2.gz KRFJBCWWXKPQGL-XQRVVYSFSA-N 0 0 283.065 0.962 40 0 CCABRN C=Cn1nnc(NC(=O)c2ccc3c(c2)OCCO3)n1 ZINC000010119619 348014636 /nfs/dbraw/zinc/01/46/36/348014636.db2.gz ICVJAMILMMXDFZ-UHFFFAOYSA-N 0 0 273.252 0.797 40 0 CCABRN O=CN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000013676459 348029301 /nfs/dbraw/zinc/02/93/01/348029301.db2.gz ZBDPDQWYTJBULQ-UHFFFAOYSA-N 0 0 286.328 0.430 40 0 CCABRN C[C@]1(O)[C@H](Oc2ccccc2)O[C@H](CO)[C@](C)(O)[C@@]1(C)O ZINC000012359341 348019308 /nfs/dbraw/zinc/01/93/08/348019308.db2.gz XHRFLHCENKCREB-NIFZNCRKSA-N 0 0 298.335 0.036 40 0 CCABRN COC(=O)CN1C(=O)N[C@](C)(c2ccncc2)C1=O ZINC000019460095 348063149 /nfs/dbraw/zinc/06/31/49/348063149.db2.gz KWOKEFNZDBPMLM-GFCCVEGCSA-N 0 0 263.253 0.022 40 0 CCABRN CC[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C)CC1 ZINC000019500623 348063552 /nfs/dbraw/zinc/06/35/52/348063552.db2.gz JRXNPQAWVXIFLK-QWHCGFSZSA-N 0 0 294.403 0.551 40 0 CCABRN Cc1nnsc1C(=O)NCCC(=O)N1CCCCC1 ZINC000019563618 348064897 /nfs/dbraw/zinc/06/48/97/348064897.db2.gz PRRYTQVCFCAPLL-UHFFFAOYSA-N 0 0 282.369 0.979 40 0 CCABRN Cc1nc(SCC(=O)N[C@H]2CCCNC2=O)oc1C ZINC000019559453 348065143 /nfs/dbraw/zinc/06/51/43/348065143.db2.gz RHGPWRUCANETLK-VIFPVBQESA-N 0 0 283.353 0.778 40 0 CCABRN COCC(=O)N1CC[C@@H](c2cc3ncccc3c(=O)[nH]2)C1 ZINC000019592720 348065539 /nfs/dbraw/zinc/06/55/39/348065539.db2.gz PYLFDCFMOYSXDN-SNVBAGLBSA-N 0 0 287.319 0.885 40 0 CCABRN CN1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000019589999 348065645 /nfs/dbraw/zinc/06/56/45/348065645.db2.gz CIWNVQNJMBTGHY-UHFFFAOYSA-N 0 0 291.351 0.644 40 0 CCABRN Cc1cc(C)n(CCNC(=O)c2cnn(C)c2C)n1 ZINC000019574284 348065985 /nfs/dbraw/zinc/06/59/85/348065985.db2.gz MQQXSOLPAYIELM-UHFFFAOYSA-N 0 0 261.329 0.972 40 0 CCABRN O=C(NC1CCCCC1)N1CCN(CCO)CC1 ZINC000019597521 348066098 /nfs/dbraw/zinc/06/60/98/348066098.db2.gz JLEYVZDHKPIJLC-UHFFFAOYSA-N 0 0 255.362 0.639 40 0 CCABRN CC1(C)C(=O)NCCN1C(=O)Cn1cnc2ccccc21 ZINC000019719876 348068588 /nfs/dbraw/zinc/06/85/88/348068588.db2.gz JURGDWOXMWZKDU-UHFFFAOYSA-N 0 0 286.335 0.773 40 0 CCABRN Cc1nn(C)cc1C(=O)N1CC(C(=O)N2CCCCC2)C1 ZINC000019748236 348068886 /nfs/dbraw/zinc/06/88/86/348068886.db2.gz AVPKWZAWIIGQRL-UHFFFAOYSA-N 0 0 290.367 0.813 40 0 CCABRN CO[C@@H](C)[C@@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C ZINC000020470446 348077769 /nfs/dbraw/zinc/07/77/69/348077769.db2.gz SYBDAXBOJJGQCQ-TZQJONAQSA-N 0 0 299.367 0.284 40 0 CCABRN O=C(CSc1nc2ccccc2[nH]c1=O)NCCO ZINC000016545192 348048510 /nfs/dbraw/zinc/04/85/10/348048510.db2.gz ROUMEAXFMUNPRL-UHFFFAOYSA-N 0 0 279.321 0.536 40 0 CCABRN COCCC[NH2+][C@@H](CC(=O)NCc1ccco1)C(=O)[O-] ZINC000016737512 348050299 /nfs/dbraw/zinc/05/02/99/348050299.db2.gz UBOLIXXQBGETDQ-NSHDSACASA-N 0 0 284.312 0.365 40 0 CCABRN CCOC(CNc1cnc(NC(C)=O)[nH]c1=O)OCC ZINC000018188346 348056336 /nfs/dbraw/zinc/05/63/36/348056336.db2.gz DXZDCSHGOGNCEI-UHFFFAOYSA-N 0 0 284.316 0.539 40 0 CCABRN CC(=O)N1CCC(c2noc([C@@H]3CCC(=O)N3)n2)CC1 ZINC000019016814 348057843 /nfs/dbraw/zinc/05/78/43/348057843.db2.gz GQAJMIUYJHZILX-JTQLQIEISA-N 0 0 278.312 0.747 40 0 CCABRN Cc1ccn(C[C@@H](C)C(=O)NCc2nccn2C)n1 ZINC000019238020 348058860 /nfs/dbraw/zinc/05/88/60/348058860.db2.gz CXVFOQYPIARIBF-SNVBAGLBSA-N 0 0 261.329 0.878 40 0 CCABRN CCCNC(=O)c1cccc(S(=O)(=O)NC)c1 ZINC000028493706 348106701 /nfs/dbraw/zinc/10/67/01/348106701.db2.gz SOTXCLRZWQHFKE-UHFFFAOYSA-N 0 0 256.327 0.735 40 0 CCABRN CCS(=O)(=O)Nc1cccc(C(=O)NCCOC)c1 ZINC000029462649 348112521 /nfs/dbraw/zinc/11/25/21/348112521.db2.gz ZATQYOSFGAYABQ-UHFFFAOYSA-N 0 0 286.353 0.824 40 0 CCABRN CC(C)CCc1cc(=O)[nH]c(N2CCN(C=O)CC2)n1 ZINC000022448998 348081786 /nfs/dbraw/zinc/08/17/86/348081786.db2.gz GXPRHYBBPGTQID-UHFFFAOYSA-N 0 0 278.356 0.637 40 0 CCABRN CCOC(=O)[C@]1(C)Oc2cc(N)ccc2NC1=O ZINC000034395953 348149920 /nfs/dbraw/zinc/14/99/20/348149920.db2.gz DSSFKLOXGXWHRB-GFCCVEGCSA-N 0 0 250.254 0.922 40 0 CCABRN Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@]2(CO)O1 ZINC000032116905 348131228 /nfs/dbraw/zinc/13/12/28/348131228.db2.gz GECUPEFDFNABPH-NFFDBFGFSA-N 0 0 285.299 0.800 40 0 CCABRN CS(=O)(=O)c1ccc(C(=O)[O-])c(N2CC[NH2+]CC2)c1 ZINC000042684478 348288709 /nfs/dbraw/zinc/28/87/09/348288709.db2.gz ASKWQQQKWKPTSH-UHFFFAOYSA-N 0 0 284.337 0.198 40 0 CCABRN Cc1c(C(=O)N2CC[C@H](O)C2)sc2[nH]cnc(=O)c12 ZINC000061705448 348657624 /nfs/dbraw/zinc/65/76/24/348657624.db2.gz STSPEASZVFTRLK-ZETCQYMHSA-N 0 0 279.321 0.500 40 0 CCABRN COc1cc(C[NH2+]CCN(C)C)ccc1OCC(=O)[O-] ZINC000062718541 348669092 /nfs/dbraw/zinc/66/90/92/348669092.db2.gz DLJOWZSHQSCSJG-UHFFFAOYSA-N 0 0 282.340 0.810 40 0 CCABRN Nc1nc(Cl)c(N)c(N[C@@H]2C=C[C@H](CO)C2)n1 ZINC000059833081 348639107 /nfs/dbraw/zinc/63/91/07/348639107.db2.gz RNURTQFRFNOOPJ-NTSWFWBYSA-N 0 0 255.709 0.643 40 0 CCABRN CC(=O)O[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F ZINC000059933099 348640559 /nfs/dbraw/zinc/64/05/59/348640559.db2.gz QFVJLBVULJFLKN-DETLFLRZSA-N 0 0 292.259 0.496 40 0 in-vitro CCABRN CS(=O)(=O)NCC[C@@H]1CCCN(c2ncccn2)C1 ZINC000072368960 348921945 /nfs/dbraw/zinc/92/19/45/348921945.db2.gz HUIBIRJINDLAPQ-NSHDSACASA-N 0 0 284.385 0.632 40 0 CCABRN CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1cncs1 ZINC000072368436 348922585 /nfs/dbraw/zinc/92/25/85/348922585.db2.gz JUNQGTPAYZTXFT-SNVBAGLBSA-N 0 0 296.396 0.424 40 0 CCABRN CC1(C)O[C@@H]2[C@H](O1)[C@H](CO)O[C@H]1OC(C)(C)O[C@@H]21 ZINC000088367718 349361442 /nfs/dbraw/zinc/36/14/42/349361442.db2.gz POORJMIIHXHXAV-MBXMOIHESA-N 0 0 260.286 0.375 40 0 CCABRN COC(=O)C(C)(C)NCCNC(C)(C)C(=O)OC ZINC000255190078 352541708 /nfs/dbraw/zinc/54/17/08/352541708.db2.gz UWOKDQXJAUFCFW-UHFFFAOYSA-N 0 0 260.334 0.069 40 0 CCABRN CCOC(=O)CNC(=O)[C@@H](CO)Cc1ccccc1 ZINC000148755400 350475024 /nfs/dbraw/zinc/47/50/24/350475024.db2.gz VDDHFOBXAAWISX-GFCCVEGCSA-N 0 0 265.309 0.517 40 0 CCABRN CCO[C@@H]1CN(C(=O)c2ccncn2)[C@@H]2CCCO[C@H]12 ZINC000107716933 186188450 /nfs/dbraw/zinc/18/84/50/186188450.db2.gz UYUBQFWLGPETDM-UPJWGTAASA-N 0 0 277.324 0.885 40 0 CCABRN CCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000164573655 350781039 /nfs/dbraw/zinc/78/10/39/350781039.db2.gz CUVMQMKTRFRKNG-UHFFFAOYSA-N 0 0 261.281 0.848 40 0 CCABRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1[C@@H]1CCCS1(=O)=O ZINC000170601460 350847540 /nfs/dbraw/zinc/84/75/40/350847540.db2.gz YCHBXRLOROHSSC-HPENLJRUSA-N 0 0 281.333 0.328 40 0 CCABRN CCS(=O)(=O)N(C)CC(=O)N(C)Cc1ccccc1 ZINC000175673139 351139778 /nfs/dbraw/zinc/13/97/78/351139778.db2.gz NGUWZYUKEWMXQZ-UHFFFAOYSA-N 0 0 284.381 0.927 40 0 CCABRN COC(=O)C1=CC[C@@H]2C[C@@H](C(=O)OC)N(C(C)=O)[C@@H]2O1 ZINC000103213705 290927244 /nfs/dbraw/zinc/92/72/44/290927244.db2.gz RXOAEHJYRWQEFZ-WCABBAIRSA-N 0 0 283.280 0.200 40 0 CCABRN Cc1cc(=O)[nH]c(S[C@H]2CCS(=O)(=O)C2)n1 ZINC000217341568 351946976 /nfs/dbraw/zinc/94/69/76/351946976.db2.gz RQPIYPXGJKEWOZ-ZETCQYMHSA-N 0 0 260.340 0.358 40 0 CCABRN CCCCNc1ncc(C[NH2+][C@H](CO)C(=O)[O-])cn1 ZINC000218765771 351961887 /nfs/dbraw/zinc/96/18/87/351961887.db2.gz HXMIPWREFVGJSX-SNVBAGLBSA-N 0 0 268.317 0.224 40 0 CCABRN CSCC[C@H]([NH2+]Cc1cnc(N(C)C)nc1)C(=O)[O-] ZINC000218769929 351962146 /nfs/dbraw/zinc/96/21/46/351962146.db2.gz RQSAKCJETIAQNW-JTQLQIEISA-N 0 0 284.385 0.839 40 0 CCABRN NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 ZINC000224387340 351997883 /nfs/dbraw/zinc/99/78/83/351997883.db2.gz STYXHRVIKUWMTP-UHFFFAOYSA-N 0 0 254.311 0.716 40 0 CCABRN COC[C@@H](C)NC(=S)Nc1cc(OC)ncn1 ZINC000225183543 352001058 /nfs/dbraw/zinc/00/10/58/352001058.db2.gz MRPVCZPSVUAPFM-SSDOTTSWSA-N 0 0 256.331 0.807 40 0 CCABRN CC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)[O-])C2)CC1 ZINC000228910680 352086678 /nfs/dbraw/zinc/08/66/78/352086678.db2.gz HXHCASQIWDNDKA-NSHDSACASA-N 0 0 254.330 0.794 40 0 CCABRN OC[C@H]1O[C@@H](c2nc3c(ncnc3Cl)[nH]2)C[C@@H]1O ZINC000228973399 352086760 /nfs/dbraw/zinc/08/67/60/352086760.db2.gz KJKLEZXDWNIDDY-KVQBGUIXSA-N 0 0 270.676 0.190 40 0 CCABRN CCO[C@@H]1CCOC2(CN(C(=O)c3cnn(C)c3)C2)C1 ZINC000248097215 352431597 /nfs/dbraw/zinc/43/15/97/352431597.db2.gz DCHKEGBHRUSSMR-GFCCVEGCSA-N 0 0 279.340 0.830 40 0 CCABRN CCO[C@@H]1CCOC2(CN(C(=O)c3ncccn3)C2)C1 ZINC000248375213 352436303 /nfs/dbraw/zinc/43/63/03/352436303.db2.gz AMKNUFBEWDFFOL-LLVKDONJSA-N 0 0 277.324 0.887 40 0 CCABRN Cn1ccc(CN2CCCC[C@@H]2C(=O)N2CCOCC2)n1 ZINC000270787515 352985582 /nfs/dbraw/zinc/98/55/82/352985582.db2.gz LFWVXMHSJXQAJF-CQSZACIVSA-N 0 0 292.383 0.633 40 0 CCABRN CC(C)Nc1cc(-c2cccnc2)nc(NCCO)n1 ZINC000329066619 354252224 /nfs/dbraw/zinc/25/22/24/354252224.db2.gz YCIYGPGEGVPQCW-UHFFFAOYSA-N 0 0 273.340 0.607 40 0 CCABRN Cc1ncsc1C(=O)N1CCCn2nnnc21 ZINC000329079152 354252332 /nfs/dbraw/zinc/25/23/32/354252332.db2.gz BVTKVWPKNGNJHK-UHFFFAOYSA-N 0 0 250.287 0.489 40 0 CCABRN CNc1cc(C(F)(F)F)nc(N[C@@H](CO)C(C)C)n1 ZINC000329033744 202162880 /nfs/dbraw/zinc/16/28/80/202162880.db2.gz QVPYCTHJTHOKHU-ZETCQYMHSA-N 0 0 278.278 0.810 40 0 CCABRN CCNc1cc(C(F)(F)F)nc(NCCCO)n1 ZINC000329047063 202168533 /nfs/dbraw/zinc/16/85/33/202168533.db2.gz UEJVJXHGQNDMNF-UHFFFAOYSA-N 0 0 264.251 0.565 40 0 CCABRN CN1c2cnc(N)nc2[C@@H]2SC=C[C@@H]2S1(=O)=O ZINC000030714384 283267266 /nfs/dbraw/zinc/26/72/66/283267266.db2.gz XDTHBKHGGQHODK-POYBYMJQSA-N 0 0 270.339 0.509 40 0 CCABRN CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cnccn1 ZINC000257319652 290593464 /nfs/dbraw/zinc/59/34/64/290593464.db2.gz VTMHXLPWCQKIPV-HNNXBMFYSA-N 0 0 298.350 0.504 40 0 CCABRN C[C@H]1C[C@@H]1C(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1 ZINC000575403097 359042722 /nfs/dbraw/zinc/04/27/22/359042722.db2.gz CRPGIWHZKIVWDK-MEBFFEOJSA-N 0 0 292.379 0.738 40 0 CCABRN CO[C@@H]1CCOC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000575405475 359043755 /nfs/dbraw/zinc/04/37/55/359043755.db2.gz STNUZAIEUCUMPI-GHMZBOCLSA-N 0 0 255.314 0.429 40 0 CCABRN C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CC2)C1 ZINC000575405468 359043877 /nfs/dbraw/zinc/04/38/77/359043877.db2.gz SRIOIFQMWGQMGN-JIMOISOXSA-N 0 0 288.351 0.701 40 0 CCABRN CC(C)CC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2 ZINC000575406907 359043912 /nfs/dbraw/zinc/04/39/12/359043912.db2.gz XRELORCKPRONAE-LBPRGKRZSA-N 0 0 297.399 0.032 40 0 CCABRN CO[C@H]1CN(Cc2coc(C)n2)C[C@@H]1CC(=O)N(C)C ZINC000585276520 359258185 /nfs/dbraw/zinc/25/81/85/359258185.db2.gz PMGKBUOVNRCOAU-AAEUAGOBSA-N 0 0 281.356 0.908 40 0 CCABRN CO[C@H]1CCCN(C(=O)c2ocnc2C)[C@H]1CCC(N)=O ZINC000585278888 359259217 /nfs/dbraw/zinc/25/92/17/359259217.db2.gz WPLGOOBDIDMGLN-QWRGUYRKSA-N 0 0 295.339 0.868 40 0 CCABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1nonc1C ZINC000585278334 359259355 /nfs/dbraw/zinc/25/93/55/359259355.db2.gz SCCSXKXVYZOUIB-CYBMUJFWSA-N 0 0 296.327 0.135 40 0 CCABRN Cc1ccc(C(=O)N2Cc3ncn(C)c3C[C@H]2CO)nc1 ZINC000585094766 359246428 /nfs/dbraw/zinc/24/64/28/359246428.db2.gz LRGHMUHZCIPKQV-NSHDSACASA-N 0 0 286.335 0.683 40 0 CCABRN COCCC(=O)N1Cc2ncn(C)c2C[C@@H]1COC ZINC000585094888 359246725 /nfs/dbraw/zinc/24/67/25/359246725.db2.gz SDUQJSKASWTIBR-SNVBAGLBSA-N 0 0 267.329 0.356 40 0 CCABRN CC(=O)N1CCOC[C@](O)(COc2cccc(C)c2)C1 ZINC000585269126 359255159 /nfs/dbraw/zinc/25/51/59/359255159.db2.gz KILJZRHQYBRLPR-HNNXBMFYSA-N 0 0 279.336 0.984 40 0 CCABRN COCC(=O)N1CC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269214 359255162 /nfs/dbraw/zinc/25/51/62/359255162.db2.gz LVVWTUSZMHSAOI-AWEZNQCLSA-N 0 0 283.299 0.814 40 0 CCABRN Cc1cc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)ccc1F ZINC000585285278 359260257 /nfs/dbraw/zinc/26/02/57/359260257.db2.gz NTZOBFKAIHCYLP-RTXFEEFZSA-N 0 0 283.299 0.232 40 0 CCABRN C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccc(Cl)cc1 ZINC000585294797 359263515 /nfs/dbraw/zinc/26/35/15/359263515.db2.gz KJYSPIFVNDTVJB-OQCKYNKVSA-N 0 0 271.744 0.627 40 0 CCABRN C[C@@H](C[C@@]12CCCN1C(=O)[C@@H]1CCCN1C2=O)OC(N)=O ZINC000035457219 296001182 /nfs/dbraw/zinc/00/11/82/296001182.db2.gz LZRMGGWCVAVBJA-PKFCDNJMSA-N 0 0 295.339 0.226 40 0 biogenic,in-vitro CCABRN O=C(NCCC1C=NC(=O)N[C@H]1O)Nc1ccccc1 ZINC000225222054 189745696 /nfs/dbraw/zinc/74/56/96/189745696.db2.gz KDCQBIIXXYPVRG-NSHDSACASA-N 0 0 276.296 0.918 40 0 CCABRN NC(=O)COc1ccc(-c2nn3cnnc3s2)cc1 ZINC000226298240 189772096 /nfs/dbraw/zinc/77/20/96/189772096.db2.gz IBBSERIVWMPOOL-UHFFFAOYSA-N 0 0 275.293 0.717 40 0 CCABRN CCc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@H]32)cc1 ZINC000253605430 189995308 /nfs/dbraw/zinc/99/53/08/189995308.db2.gz GAMDNTJPXDASHP-CHWSQXEVSA-N 0 0 294.376 0.901 40 0 CCABRN Cc1nonc1CSc1nnc2[nH]c(=O)cc(N)n21 ZINC000256028108 190002816 /nfs/dbraw/zinc/00/28/16/190002816.db2.gz UDYFTOUBKZBSST-UHFFFAOYSA-N 0 0 279.285 0.396 40 0 CCABRN CC(C)n1cc(CNc2cc(C(N)=O)n(C)n2)cn1 ZINC000256050455 190003409 /nfs/dbraw/zinc/00/34/09/190003409.db2.gz FBMYGNHTTCLKAO-UHFFFAOYSA-N 0 0 262.317 0.909 40 0 CCABRN COc1cc(CNc2cc(C(N)=O)n(C)n2)ccc1O ZINC000256051223 190003514 /nfs/dbraw/zinc/00/35/14/190003514.db2.gz IGYZCFXSPKIXMV-UHFFFAOYSA-N 0 0 276.296 0.845 40 0 CCABRN CNC(=O)[C@@]1(C)CN(C(=O)Cc2ccc(C)s2)CCO1 ZINC000257208754 190012147 /nfs/dbraw/zinc/01/21/47/190012147.db2.gz BNMHPPXAOQGSTL-CQSZACIVSA-N 0 0 296.392 0.963 40 0 CCABRN CC(=O)N[C@H]1CCN(C(=O)Cc2ccsc2)CC[C@@H]1O ZINC000257218185 190014047 /nfs/dbraw/zinc/01/40/47/190014047.db2.gz DCEJKHPUCXQNBF-STQMWFEESA-N 0 0 296.392 0.779 40 0 CCABRN O=C(CCCc1cn[nH]c1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257227525 190015407 /nfs/dbraw/zinc/01/54/07/190015407.db2.gz FPTQRWNLTNQLGJ-ZFWWWQNUSA-N 0 0 293.367 0.875 40 0 CCABRN CCOCC(=O)N1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1 ZINC000257233313 190017238 /nfs/dbraw/zinc/01/72/38/190017238.db2.gz GORQGURXVUPNFY-LBPRGKRZSA-N 0 0 295.339 0.379 40 0 CCABRN CC(C)(C)c1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)[nH]n1 ZINC000257219447 190014200 /nfs/dbraw/zinc/01/42/00/190014200.db2.gz DGVFLXVUDDYDDN-AWEZNQCLSA-N 0 0 294.355 0.424 40 0 CCABRN CC(=O)N[C@H]1CCN(Cc2ncccc2F)CC[C@@H]1O ZINC000257222986 190014651 /nfs/dbraw/zinc/01/46/51/190014651.db2.gz DVJNWQDDAUXAFG-JSGCOSHPSA-N 0 0 281.331 0.682 40 0 CCABRN CO[C@@H]1C[C@H]2CN(C(=O)CCN3CCOCC3)C[C@H]2C1 ZINC000257252790 190020740 /nfs/dbraw/zinc/02/07/40/190020740.db2.gz JWEAFKDARPBHOP-WDNDVIMCSA-N 0 0 282.384 0.592 40 0 CCABRN CCCc1cc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)no1 ZINC000257241632 190018223 /nfs/dbraw/zinc/01/82/23/190018223.db2.gz HYVJSANRWAHFOP-RYUDHWBXSA-N 0 0 293.323 0.357 40 0 CCABRN O=C(Cn1cccn1)N1CCC[C@@H](c2ccnc(=O)[nH]2)C1 ZINC000257247280 190019453 /nfs/dbraw/zinc/01/94/53/190019453.db2.gz IYHFLHGQSUFCKV-LLVKDONJSA-N 0 0 287.323 0.785 40 0 CCABRN Cc1cc(=O)[nH]c([C@H]2CN(Cc3nccn3C)CCO2)n1 ZINC000257251558 190019795 /nfs/dbraw/zinc/01/97/95/190019795.db2.gz JRGAXZKXVWQORN-LLVKDONJSA-N 0 0 289.339 0.798 40 0 CCABRN COCC(=O)N1CCC[C@H]1c1cncc(CNC(C)=O)n1 ZINC000257248698 190019878 /nfs/dbraw/zinc/01/98/78/190019878.db2.gz JEUWKJJASKFYIR-ZDUSSCGKSA-N 0 0 292.339 0.423 40 0 CCABRN Cc1ccnc([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1 ZINC000257249395 190020037 /nfs/dbraw/zinc/02/00/37/190020037.db2.gz JICOKHQIIUXYBT-CYBMUJFWSA-N 0 0 290.367 0.781 40 0 CCABRN CO[C@@H]1CC[C@@H](NC(=O)CCc2nnc(C(C)C)o2)[C@H]1O ZINC000257266555 190023074 /nfs/dbraw/zinc/02/30/74/190023074.db2.gz MDNAHAMEOZXHBO-GIPNMCIBSA-N 0 0 297.355 0.780 40 0 CCABRN O=C(Cc1ccccc1F)N[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257265130 190023121 /nfs/dbraw/zinc/02/31/21/190023121.db2.gz LXKSSIDDZQXNRL-NQBHXWOUSA-N 0 0 253.273 0.369 40 0 CCABRN Cc1noc(C2CN(C(=O)[C@]3(C)CN(C)CCO3)C2)n1 ZINC000257254918 190021106 /nfs/dbraw/zinc/02/11/06/190021106.db2.gz KFFPTIICKSMPPW-ZDUSSCGKSA-N 0 0 280.328 0.025 40 0 CCABRN O=C(Cc1cccnc1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257280211 190025278 /nfs/dbraw/zinc/02/52/78/190025278.db2.gz OJYQSVIQPGVCTC-JSGCOSHPSA-N 0 0 262.309 0.376 40 0 CCABRN CC(=O)N1CCN[C@H](C(=O)Nc2ccc(F)cc2)C1 ZINC000257279105 190025298 /nfs/dbraw/zinc/02/52/98/190025298.db2.gz OFAMDHMMAWILSP-LBPRGKRZSA-N 0 0 265.288 0.585 40 0 CCABRN CCOc1ncccc1C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257306764 190031332 /nfs/dbraw/zinc/03/13/32/190031332.db2.gz SVUGHLGTOLMAHZ-JHJVBQTASA-N 0 0 294.351 0.827 40 0 CCABRN CN(C)S(=O)(=O)N1CC[C@@H](c2ccnc3nccn32)C1 ZINC000257311678 190032107 /nfs/dbraw/zinc/03/21/07/190032107.db2.gz UKOYPSOZKZWJJD-SNVBAGLBSA-N 0 0 295.368 0.325 40 0 CCABRN Cc1nc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)co1 ZINC000257333654 190035789 /nfs/dbraw/zinc/03/57/89/190035789.db2.gz YCMACUNPOSGNTH-JQWIXIFHSA-N 0 0 252.270 0.349 40 0 CCABRN CO[C@@H]1CCC[C@@H](N(C)C(=O)CCN2CCCC2=O)[C@H]1O ZINC000257332497 190035796 /nfs/dbraw/zinc/03/57/96/190035796.db2.gz XXNXKKSMOQMKSX-LALPHHSUSA-N 0 0 298.383 0.386 40 0 CCABRN CN(CCc1ccncc1)C(=O)[C@@]1(C)CN(C)CCO1 ZINC000257336167 190036242 /nfs/dbraw/zinc/03/62/42/190036242.db2.gz YNLKUONSEHEGPK-OAHLLOKOSA-N 0 0 277.368 0.803 40 0 CCABRN CN1CCN([C@@H]2CN(C(=O)c3ccsc3)C[C@H]2O)CC1 ZINC000257337477 190036500 /nfs/dbraw/zinc/03/65/00/190036500.db2.gz YSYKGDWSDJUXAT-CHWSQXEVSA-N 0 0 295.408 0.181 40 0 CCABRN COC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000020150345 291675273 /nfs/dbraw/zinc/67/52/73/291675273.db2.gz BQULDHJKWBKOJR-QSDJMHMYSA-N 0 0 292.291 0.087 40 0 CCABRN O=C(c1cnn2cccnc12)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257318712 296293509 /nfs/dbraw/zinc/29/35/09/296293509.db2.gz VPASQNMDKUGYAF-LBPRGKRZSA-N 0 0 298.306 0.666 40 0 CCABRN O=C1N[C@](O)(C(F)(F)F)C(=O)N[C@H]1Cc1ccccc1 ZINC000002503858 296397710 /nfs/dbraw/zinc/39/77/10/296397710.db2.gz KHNVHJPJQJIRRS-GZMMTYOYSA-N 0 0 288.225 0.095 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(OC)cc1 ZINC000096525301 256730997 /nfs/dbraw/zinc/73/09/97/256730997.db2.gz CPVKOUVLXUSMSJ-RYUDHWBXSA-N 0 0 273.354 0.491 40 0 CCABRN Cc1nc([C@H]2COCCN2S(=O)(=O)N(C)C)cs1 ZINC000096215973 256825651 /nfs/dbraw/zinc/82/56/51/256825651.db2.gz BMCYHMBUUXDTST-SNVBAGLBSA-N 0 0 291.398 0.631 40 0 CCABRN CN1C(=O)CO[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21 ZINC000096246273 256832493 /nfs/dbraw/zinc/83/24/93/256832493.db2.gz IWKVTGJNAPVLQW-OLZOCXBDSA-N 0 0 289.335 0.438 40 0 CCABRN CC(=O)N1C[C@@H]2C[C@]2(NS(=O)(=O)c2ccccc2)C1 ZINC000096248954 256833470 /nfs/dbraw/zinc/83/34/70/256833470.db2.gz PXHCISMGVCDSCJ-AAEUAGOBSA-N 0 0 280.349 0.586 40 0 CCABRN CCC1=N[C@@]2(CC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)C(=O)N1C ZINC000096261592 256838436 /nfs/dbraw/zinc/83/84/36/256838436.db2.gz GJUNAFBPFPVBCN-GBIKHYSHSA-N 0 0 299.396 0.307 40 0 CCABRN CC(=O)O[C@@]1(C)OC(=O)[C@@H](CC(C)C)N1[N+](=O)[O-] ZINC000005716364 388763175 /nfs/dbraw/zinc/76/31/75/388763175.db2.gz YRLRGYRAMRQBDB-SCZZXKLOSA-N 0 0 260.246 0.688 40 0 CCABRN CCNC(=O)N1CC[C@H]2CC(=O)N(CCOC)CC[C@H]2C1 ZINC000015673828 388789341 /nfs/dbraw/zinc/78/93/41/388789341.db2.gz QGXYCDYPASOSQH-STQMWFEESA-N 0 0 297.399 0.923 40 0 biogenic,in-vitro CCABRN CC(C)COC(=S)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040166716 388850781 /nfs/dbraw/zinc/85/07/81/388850781.db2.gz LVRSOOJVEUDJHR-VIFPVBQESA-N 0 0 265.400 0.968 40 0 CCABRN CCOc1c(Br)cncc1S(N)(=O)=O ZINC000072210826 388960795 /nfs/dbraw/zinc/96/07/95/388960795.db2.gz NYNRNQGUXYMFHJ-UHFFFAOYSA-N 0 0 281.131 0.890 40 0 CCABRN CN(C)c1nccnc1C1CCN(CC(N)=O)CC1 ZINC000072363768 388961687 /nfs/dbraw/zinc/96/16/87/388961687.db2.gz QUAOTYMQFAFPFW-UHFFFAOYSA-N 0 0 263.345 0.207 40 0 CCABRN CC(=O)N(C[C@@H]1CCCC[N@@H+]1CC(=O)[O-])C1CC1 ZINC000079418395 388996953 /nfs/dbraw/zinc/99/69/53/388996953.db2.gz WRMPYQAOVHVOJH-LBPRGKRZSA-N 0 0 254.330 0.936 40 0 CCABRN CC(=O)N(C1CC1)[C@H]1CCCC[C@H]1[NH2+]CC(=O)[O-] ZINC000079418426 388997317 /nfs/dbraw/zinc/99/73/17/388997317.db2.gz LDYPIASWPBFTSL-NEPJUHHUSA-N 0 0 254.330 0.983 40 0 CCABRN Cc1cc(C(=O)N2CCn3cc(CN(C)C)nc3C2)no1 ZINC000096197163 389050030 /nfs/dbraw/zinc/05/00/30/389050030.db2.gz QHGGCOOEZZXBQX-UHFFFAOYSA-N 0 0 289.339 0.897 40 0 CCABRN Cc1cc(C(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)no1 ZINC000096201492 389051538 /nfs/dbraw/zinc/05/15/38/389051538.db2.gz TZYXWRHNNBVOBW-JTQLQIEISA-N 0 0 293.323 0.493 40 0 CCABRN O=C(c1cscn1)N1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096205886 389052851 /nfs/dbraw/zinc/05/28/51/389052851.db2.gz FPQINULQYGJVQE-SCZZXKLOSA-N 0 0 281.337 0.120 40 0 CCABRN CS(=O)(=O)N1C[C@@H]2COC[C@]2(CNc2ccccn2)C1 ZINC000096218965 389054308 /nfs/dbraw/zinc/05/43/08/389054308.db2.gz IQRRPWHHBGUXGB-YPMHNXCESA-N 0 0 297.380 0.402 40 0 CCABRN O=C(CO)N1CC[C@]2(CC(=O)N(c3ccccc3)C2)C1 ZINC000096239419 389055528 /nfs/dbraw/zinc/05/55/28/389055528.db2.gz YAPRDCBTMGTZDJ-HNNXBMFYSA-N 0 0 274.320 0.634 40 0 CCABRN CN1c2ccccc2[C@]2(C[C@@H]2C(=O)N2CCN(C)CC2)C1=O ZINC000096243438 389055573 /nfs/dbraw/zinc/05/55/73/389055573.db2.gz ZQPSFPPUPJAMER-DYVFJYSZSA-N 0 0 299.374 0.695 40 0 CCABRN CN1c2ccccc2[C@@]2(C[C@@H]2C(=O)NCCO)C1=O ZINC000096243441 389055647 /nfs/dbraw/zinc/05/56/47/389055647.db2.gz SIOALRDYQPAAGH-QMTHXVAHSA-N 0 0 260.293 0.029 40 0 CCABRN O=C1C[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)N1 ZINC000096245692 389056292 /nfs/dbraw/zinc/05/62/92/389056292.db2.gz JXSPPHIXFNKCCK-GHMZBOCLSA-N 0 0 284.312 0.477 40 0 CCABRN CCCS(=O)(=O)N1CCc2ncnc(N(C)C)c2CC1 ZINC000096255422 389056665 /nfs/dbraw/zinc/05/66/65/389056665.db2.gz CRJNHRYEALMEND-UHFFFAOYSA-N 0 0 298.412 0.683 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(C)cc1 ZINC000096521974 389064009 /nfs/dbraw/zinc/06/40/09/389064009.db2.gz BOEIQCJTIXXYQZ-NWDGAFQWSA-N 0 0 258.339 0.824 40 0 CCABRN CCS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(N)cc1 ZINC000096521941 389064024 /nfs/dbraw/zinc/06/40/24/389064024.db2.gz KPASONHDCVQWDW-WDEREUQCSA-N 0 0 259.327 0.098 40 0 CCABRN CCS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(N)cc1 ZINC000096521943 389064209 /nfs/dbraw/zinc/06/42/09/389064209.db2.gz KPASONHDCVQWDW-GHMZBOCLSA-N 0 0 259.327 0.098 40 0 CCABRN CCOC(=O)NC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000104184129 389080635 /nfs/dbraw/zinc/08/06/35/389080635.db2.gz WTRQEGQKYFCKGS-WUNNTHRKSA-N 0 0 253.254 0.457 40 0 CCABRN Cc1nnc(N2CC[C@H]3C[C@H](C(=O)N(C)C)O[C@@H]3C2)s1 ZINC000096042700 389044076 /nfs/dbraw/zinc/04/40/76/389044076.db2.gz YNSOJFGXVPMZMO-HBNTYKKESA-N 0 0 296.396 0.919 40 0 CCABRN C[C@@H]1NC(=O)COC12CCN(C(=O)c1ccoc1)CC2 ZINC000096062201 389044649 /nfs/dbraw/zinc/04/46/49/389044649.db2.gz SJRZJGDSYASUNU-JTQLQIEISA-N 0 0 278.308 0.789 40 0 CCABRN COCC(=O)N1CC[C@@]2(CCN(c3cnn(C)c3)C2=O)C1 ZINC000096159583 389045698 /nfs/dbraw/zinc/04/56/98/389045698.db2.gz YPEWJCHDKRAODI-CQSZACIVSA-N 0 0 292.339 0.022 40 0 CCABRN CNC(=O)CN1CCN(C(C)=O)[C@H](c2ccccc2)C1 ZINC000257336432 389269716 /nfs/dbraw/zinc/26/97/16/389269716.db2.gz YOJOLYOPTXZAKB-AWEZNQCLSA-N 0 0 275.352 0.638 40 0 CCABRN CCCCCCNC(=O)C(=O)NCCCN1CCOCC1 ZINC000408706699 389375333 /nfs/dbraw/zinc/37/53/33/389375333.db2.gz CRKKNOWKPXZRST-UHFFFAOYSA-N 0 0 299.415 0.521 40 0 CCABRN O=C(Nc1ccccc1C(=O)NC1CC1)C(=O)NC1CC1 ZINC000408708510 389375791 /nfs/dbraw/zinc/37/57/91/389375791.db2.gz JFAGFZRERGZNPF-UHFFFAOYSA-N 0 0 287.319 0.796 40 0 CCABRN Cc1cnc(Nc2ccc3c(c2)OCO3)n(N)c1=O ZINC000408979986 389377355 /nfs/dbraw/zinc/37/73/55/389377355.db2.gz PDBPVFBSPWKSOE-UHFFFAOYSA-N 0 0 260.253 0.738 40 0 CCABRN CN1C(=O)c2cccnc2O[C@H]2CN(C(=O)C3CC3)C[C@H]21 ZINC000514289972 390466055 /nfs/dbraw/zinc/46/60/55/390466055.db2.gz QBURBCAMEDPQAX-NEPJUHHUSA-N 0 0 287.319 0.535 40 0 biogenic,in-vitro CCABRN CCCN1C[C@H]2NS(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514290173 390466362 /nfs/dbraw/zinc/46/63/62/390466362.db2.gz UAKKBZOHFIMDDR-ZJUUUORDSA-N 0 0 283.353 0.215 40 0 biogenic,in-vitro CCABRN CC(=O)N1C[C@@H]2[C@H](C1)Oc1ccccc1C(=O)N2C ZINC000514289723 390466478 /nfs/dbraw/zinc/46/64/78/390466478.db2.gz NUZPNMPBQNHOQR-YPMHNXCESA-N 0 0 260.293 0.750 40 0 biogenic,in-vitro CCABRN C[C@@]1(NC(=O)Nc2ncccn2)CCS(=O)(=O)C1 ZINC000575422225 390839574 /nfs/dbraw/zinc/83/95/74/390839574.db2.gz TXLRWPJIEMFUNH-SNVBAGLBSA-N 0 0 270.314 0.175 40 0 CCABRN COCCn1cc(S(C)(=O)=O)c(Br)n1 ZINC000218305311 130768055 /nfs/dbraw/zinc/76/80/55/130768055.db2.gz VRRJSPHASGREHE-UHFFFAOYSA-N 0 0 283.147 0.696 40 0 CCABRN COc1nc(N)nc(N)c1S(=O)(=O)c1ccccc1 ZINC000006677879 397372075 /nfs/dbraw/zinc/37/20/75/397372075.db2.gz PXCAROOGMSKYRU-UHFFFAOYSA-N 0 0 280.309 0.482 40 0 CCABRN COCC(=O)N1CCO[C@]2(CCC[C@H]2COC)C1 ZINC000096051859 292177854 /nfs/dbraw/zinc/17/78/54/292177854.db2.gz DNDXAASPKWTROY-WCQYABFASA-N 0 0 257.330 0.677 40 0 CCABRN CO[C@H]1CCOC2(CN(c3cc(C)nc4ncnn43)C2)C1 ZINC000247829251 286066600 /nfs/dbraw/zinc/06/66/00/286066600.db2.gz KQHORRDLAPRJGT-NSHDSACASA-N 0 0 289.339 0.817 40 0 CCABRN COc1ccc([C@H]2CC(=O)N=C3NNC(N)=C32)cc1 ZINC000136203867 286376935 /nfs/dbraw/zinc/37/69/35/286376935.db2.gz NSEIXKQDOUHTMH-SECBINFHSA-N 0 0 258.281 0.386 40 0 CCABRN COc1ccccc1N1C(=O)O[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000217365829 286500039 /nfs/dbraw/zinc/50/00/39/286500039.db2.gz DOERWKXCKRHVMS-MWLCHTKSSA-N 0 0 283.305 0.817 40 0 CCABRN CS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1 ZINC000096067075 286613115 /nfs/dbraw/zinc/61/31/15/286613115.db2.gz OOGFIQBVMRHPCK-NSHDSACASA-N 0 0 295.368 0.171 40 0 CCABRN CCS(=O)(=O)N1CCC2(CCCC(=O)N2)CC1 ZINC000096047400 286662320 /nfs/dbraw/zinc/66/23/20/286662320.db2.gz IDSZKYMVSSJVRY-UHFFFAOYSA-N 0 0 260.359 0.471 40 0 CCABRN CCSCCN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O ZINC000017021560 286697917 /nfs/dbraw/zinc/69/79/17/286697917.db2.gz OTNHGEZXEPREPI-JXUBOQSCSA-N 0 0 255.339 0.902 40 0 CCABRN C[C@@H]1CC(=O)n2c(=O)/c(=C\c3ccccc3F)sc2=N1 ZINC000016608417 287203706 /nfs/dbraw/zinc/20/37/06/287203706.db2.gz NEZRBXPCKLSXKD-XAPLUZPNSA-N 0 0 290.319 0.930 40 0 CCABRN C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000003096063 169855166 /nfs/dbraw/zinc/85/51/66/169855166.db2.gz GTCDECIWLAKLJP-QWRGUYRKSA-N 0 0 262.309 0.537 40 0 CCABRN Cc1cccc(NC(=O)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-])c1 ZINC000004279952 169952949 /nfs/dbraw/zinc/95/29/49/169952949.db2.gz OPGJMWUIEGIQJZ-JQWIXIFHSA-N 0 0 280.324 0.747 40 0 CCABRN C[C@@H]1NC(=O)[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2C1=O ZINC000004993879 170051864 /nfs/dbraw/zinc/05/18/64/170051864.db2.gz ZYARYYOZDCUOEH-WCQGTBRESA-N 0 0 288.303 0.331 40 0 CCABRN O=C1C[C@H]2[C@H]1[C@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000005411827 170096019 /nfs/dbraw/zinc/09/60/19/170096019.db2.gz SKOGYCZZFPFRIW-CZXHOFHRSA-N 0 0 295.298 0.672 40 0 CCABRN CCCCO[C@@H]1NC(=O)NC(=O)[C@@]1(F)C(=O)OCC ZINC000005618828 170120589 /nfs/dbraw/zinc/12/05/89/170120589.db2.gz QYIJQWZDUJULHZ-KWQFWETISA-N 0 0 276.264 0.240 40 0 CCABRN CCc1ccccc1NC(=O)C[C@H]([NH2+]CCO)C(=O)[O-] ZINC000006356447 170195130 /nfs/dbraw/zinc/19/51/30/170195130.db2.gz ARRZAIAQPHDAHB-LBPRGKRZSA-N 0 0 280.324 0.613 40 0 CCABRN CCn1nc(N)cc1C(=O)NCCCOC(C)C ZINC000408716659 411809965 /nfs/dbraw/zinc/80/99/65/411809965.db2.gz PHLPCXLIIYBDPE-UHFFFAOYSA-N 0 0 254.334 1.030 40 0 CCABRN Cc1cc(CNC(=O)c2cnc3ccccn3c2=O)on1 ZINC000019120449 170753025 /nfs/dbraw/zinc/75/30/25/170753025.db2.gz MNFZGIPPIGXDOV-UHFFFAOYSA-N 0 0 284.275 0.921 40 0 CCABRN CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C ZINC000020244528 171097672 /nfs/dbraw/zinc/09/76/72/171097672.db2.gz GNDLOQHWELKPEJ-UHFFFAOYSA-N 0 0 299.396 0.662 40 0 CCABRN O=C(C[C@@H]1NCCNC1=O)Nc1ccc(F)c(F)c1 ZINC000020634700 171268345 /nfs/dbraw/zinc/26/83/45/171268345.db2.gz AAWFIMCBNBVHPW-JTQLQIEISA-N 0 0 269.251 0.381 40 0 CCABRN CCc1ccccc1N(CC(N)=O)S(C)(=O)=O ZINC000022273174 171383434 /nfs/dbraw/zinc/38/34/34/171383434.db2.gz ZVXHIQQBSMYDOS-UHFFFAOYSA-N 0 0 256.327 0.500 40 0 CCABRN Nc1c(Cl)ncnc1NCCN1CCOCC1 ZINC000031772479 171646369 /nfs/dbraw/zinc/64/63/69/171646369.db2.gz HTJDEIKFTPABJB-UHFFFAOYSA-N 0 0 257.725 0.456 40 0 CCABRN CCCc1nnc(SCC(N)=O)n1C[C@@H]1CCCO1 ZINC000035313802 172122907 /nfs/dbraw/zinc/12/29/07/172122907.db2.gz VKUGMUXUDPWARE-VIFPVBQESA-N 0 0 284.385 0.987 40 0 CCABRN COc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000040167055 174199045 /nfs/dbraw/zinc/19/90/45/174199045.db2.gz YBNJLXGZIXAUPW-GHMZBOCLSA-N 0 0 282.321 0.390 40 0 CCABRN CCOC(N[C@H]1CCS(=O)(=O)C1)(OCC)OCC ZINC000040177528 174202090 /nfs/dbraw/zinc/20/20/90/174202090.db2.gz GIQZRLSXUIHFCP-JTQLQIEISA-N 0 0 281.374 0.484 40 0 CCABRN Cc1nc2n(n1)C[C@@H](CC(=O)Nc1ccccn1)C(=O)N2 ZINC000040386822 174251801 /nfs/dbraw/zinc/25/18/01/174251801.db2.gz ZQEWBZGAZQUZTJ-SECBINFHSA-N 0 0 286.295 0.579 40 0 CCABRN Cc1c(I)c(N)nn1CCC(N)=O ZINC000072339482 176371312 /nfs/dbraw/zinc/37/13/12/176371312.db2.gz REXWMWNGMFRXLB-UHFFFAOYSA-N 0 0 294.096 0.254 40 0 CCABRN CN(C)S(=O)(=O)N1CCC(c2ccncn2)CC1 ZINC000072348500 176373406 /nfs/dbraw/zinc/37/34/06/176373406.db2.gz VMAGURLIRYAIAP-UHFFFAOYSA-N 0 0 270.358 0.462 40 0 CCABRN CN(C)S(=O)(=O)N1CCC[C@H]1c1ccnc(N)n1 ZINC000072348502 176373557 /nfs/dbraw/zinc/37/35/57/176373557.db2.gz NZRDWGVJZXMLLZ-VIFPVBQESA-N 0 0 271.346 0.002 40 0 CCABRN Cc1cnc(N)nc1[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000072357099 176375930 /nfs/dbraw/zinc/37/59/30/176375930.db2.gz MZZJKEFOBZOTQU-SECBINFHSA-N 0 0 270.358 0.506 40 0 CCABRN CNC(=O)[C@H]1CN(Cc2ccncc2)CCN1C(C)C ZINC000072367942 176382758 /nfs/dbraw/zinc/38/27/58/176382758.db2.gz SAFFMICMSMZWLR-CQSZACIVSA-N 0 0 276.384 0.722 40 0 CCABRN CC(=O)NCC[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072368502 176383625 /nfs/dbraw/zinc/38/36/25/176383625.db2.gz GFFFAGSEUSFUAL-LBPRGKRZSA-N 0 0 278.356 0.799 40 0 CCABRN O=C(CN1[C@@H]2CC[C@H]1CC(=O)NC2)NCc1ccco1 ZINC000072373430 176384614 /nfs/dbraw/zinc/38/46/14/176384614.db2.gz OBMBTZUUBWAZEK-WDEREUQCSA-N 0 0 277.324 0.249 40 0 CCABRN O=C(CN1CCC(O)(c2cccnc2)CC1)N1CCCC1 ZINC000072373438 176384813 /nfs/dbraw/zinc/38/48/13/176384813.db2.gz LIWCBIMQBJOEKS-UHFFFAOYSA-N 0 0 289.379 0.987 40 0 CCABRN COc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1 ZINC000072379451 176386430 /nfs/dbraw/zinc/38/64/30/176386430.db2.gz QMGAKSCWBDELEN-AWEZNQCLSA-N 0 0 278.308 0.412 40 0 CCABRN Cc1nc(C)c(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)s1 ZINC000072379821 176386715 /nfs/dbraw/zinc/38/67/15/176386715.db2.gz YYJYXMPCKKBCRB-CYBMUJFWSA-N 0 0 297.380 0.405 40 0 CCABRN Cn1nc([C@@H]2CCCN(S(C)(=O)=O)C2)c2nccnc21 ZINC000072380831 176387090 /nfs/dbraw/zinc/38/70/90/176387090.db2.gz GVBXJPSZLPGXFI-SECBINFHSA-N 0 0 295.368 0.502 40 0 CCABRN CS(=O)(=O)N1CCC[C@@H](Cc2ncccn2)C1 ZINC000072381738 176387572 /nfs/dbraw/zinc/38/75/72/176387572.db2.gz BEJLMIJNYYPSSL-JTQLQIEISA-N 0 0 255.343 0.691 40 0 CCABRN Cc1cc(C)nc([C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)n1 ZINC000072385613 176390390 /nfs/dbraw/zinc/39/03/90/176390390.db2.gz YKLOTTQEKNMIGX-LLVKDONJSA-N 0 0 299.334 0.806 40 0 CCABRN CC(=O)N1CCC[C@H](c2cc(NCCO)nc(C)n2)C1 ZINC000072386585 176392391 /nfs/dbraw/zinc/39/23/91/176392391.db2.gz IPDOIMQEYXHZLQ-LBPRGKRZSA-N 0 0 278.356 0.915 40 0 CCABRN Cc1nc([C@H]2CCN2C(=O)CO)cc(N2CCCC2)n1 ZINC000072387434 176392464 /nfs/dbraw/zinc/39/24/64/176392464.db2.gz WVERLKJMXOZISZ-GFCCVEGCSA-N 0 0 276.340 0.651 40 0 CCABRN Cc1nc(N)n(CC(=O)NC2CCCC2)c(=O)c1C ZINC000072398101 176396044 /nfs/dbraw/zinc/39/60/44/176396044.db2.gz KJTBUVZWTFEYBF-UHFFFAOYSA-N 0 0 264.329 0.501 40 0 CCABRN CCCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCCC2)c1=O ZINC000222652256 544822492 /nfs/dbraw/zinc/82/24/92/544822492.db2.gz FNSGOZBZCRVTJF-UHFFFAOYSA-N 0 0 281.312 0.241 40 0 CCABRN COCCO[C@H]1COCC[C@H]1NC(=O)N1CCCCO1 ZINC000332715705 545032055 /nfs/dbraw/zinc/03/20/55/545032055.db2.gz HELFAIQZBXACMV-NEPJUHHUSA-N 0 0 288.344 0.544 40 0 CCABRN CC1(C)Nc2ccccc2C(=O)N1NS(C)(=O)=O ZINC000003641450 276154906 /nfs/dbraw/zinc/15/49/06/276154906.db2.gz MWKZYYULFGGGDF-UHFFFAOYSA-N 0 0 269.326 0.755 40 0 CCABRN CCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000002475327 276244479 /nfs/dbraw/zinc/24/44/79/276244479.db2.gz CONOEDONDXHJJH-UHFFFAOYSA-N 0 0 265.317 0.289 40 0 CCABRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)COC ZINC000218028910 276392629 /nfs/dbraw/zinc/39/26/29/276392629.db2.gz WTTSKPVGLLSZHS-UPJWGTAASA-N 0 0 269.366 0.931 40 0 CCABRN COC(=O)c1cc(-c2ccc(N)cc2)n2c(N)nnc2n1 ZINC000008655749 277418395 /nfs/dbraw/zinc/41/83/95/277418395.db2.gz HNXWCMMOQPCIIZ-UHFFFAOYSA-N 0 0 284.279 0.742 40 0 CCABRN COC[C@@H]1CN(C(=O)c2ccco2)Cc2nnn(C)c21 ZINC000096060619 277579384 /nfs/dbraw/zinc/57/93/84/277579384.db2.gz UBMYSSQOQWGJGO-VIFPVBQESA-N 0 0 276.296 0.794 40 0 CCABRN CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1[NH2+]CC(=O)[O-] ZINC000079418417 277968851 /nfs/dbraw/zinc/96/88/51/277968851.db2.gz LDYPIASWPBFTSL-RYUDHWBXSA-N 0 0 254.330 0.983 40 0 CCABRN COc1cccc(-n2ncc3c2ncn(N)c3=O)c1 ZINC000085397915 278006848 /nfs/dbraw/zinc/00/68/48/278006848.db2.gz CTBLZKRNHUNWTI-UHFFFAOYSA-N 0 0 257.253 0.305 40 0 CCABRN COc1ncnc2c1CCN(c1ncccn1)CC2 ZINC000096084043 278098905 /nfs/dbraw/zinc/09/89/05/278098905.db2.gz PABJVLWDZMFXQN-UHFFFAOYSA-N 0 0 257.297 0.880 40 0 CCABRN CC(=O)O[C@@H]1[C@@H](C)O[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000033358756 278221386 /nfs/dbraw/zinc/22/13/86/278221386.db2.gz NXEJETQVUQAKTO-SJXNIKTHSA-N 0 0 260.242 0.158 40 0 CCABRN CC(=O)O[C@H]1O[C@H](CF)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005086049 278222145 /nfs/dbraw/zinc/22/21/45/278222145.db2.gz ZPMKLVJPAIKLDU-YTWAJWBKSA-N 0 0 278.232 0.107 40 0 CCABRN CC(=O)[C@H]1[C@@H](c2cnn(C)c2C)n2ncnc2N[C@]1(C)O ZINC000006527552 278237986 /nfs/dbraw/zinc/23/79/86/278237986.db2.gz OGIHHVZSXQBOLL-DMDPSCGWSA-N 0 0 290.327 0.249 40 0 CCABRN Cc1nn(-c2ccccc2)c2nnc(S(C)(=O)=O)nc12 ZINC000001013220 293683444 /nfs/dbraw/zinc/68/34/44/293683444.db2.gz LFXBWNXDRSGNIM-UHFFFAOYSA-N 0 0 289.320 0.922 40 0 CCABRN Cn1c2c(ncn2Cc2ccccc2)c(=O)n(C)c1=O ZINC000001593064 294176648 /nfs/dbraw/zinc/17/66/48/294176648.db2.gz YDBNSPHLNAWFNB-UHFFFAOYSA-N 0 0 270.292 0.482 40 0 CCABRN CO[C@H]1CN(C(=O)c2ccc[nH]c2=O)C[C@@]12CCCO2 ZINC000257227316 294574302 /nfs/dbraw/zinc/57/43/02/294574302.db2.gz FOSAEBSHMIWOPT-FZMZJTMJSA-N 0 0 278.308 0.807 40 0 CCABRN COc1ccc2c(c1)C[C@]1(CC2)NCC(=O)NC1=O ZINC000001699199 295262875 /nfs/dbraw/zinc/26/28/75/295262875.db2.gz HXOYEKRLOBOPFW-AWEZNQCLSA-N 0 0 260.293 0.169 40 0 CCABRN O=C1c2ccccc2[C@@]2(O)OC(=O)[C@@H]3CCCCN3N12 ZINC000005015072 304723069 /nfs/dbraw/zinc/72/30/69/304723069.db2.gz SFECTOIPTKMXGH-SMDDNHRTSA-N 0 0 274.276 0.571 40 0 CCABRN Cc1ccc(N2C(=O)[C@@H]3CN4CCCN4[C@@H]3C2=O)cc1 ZINC000019169247 301623697 /nfs/dbraw/zinc/62/36/97/301623697.db2.gz HQEMJOVVALKYFM-OLZOCXBDSA-N 0 0 271.320 0.789 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2ccc(C)cc2)C(=O)C(=O)N1 ZINC000225794420 326975263 /nfs/dbraw/zinc/97/52/63/326975263.db2.gz BONZHXLRRPZWNF-NSHDSACASA-N 0 0 276.292 0.390 40 0 CCABRN CCOC(=O)[C@@H]1CN(c2cccc(C)c2)C(=O)C(=O)N1 ZINC000225794379 333182623 /nfs/dbraw/zinc/18/26/23/333182623.db2.gz JWKOMGHBCHERMH-NSHDSACASA-N 0 0 276.292 0.390 40 0 CCABRN CCC(=O)N([C@H](CC)CO)[C@H]1CCS(=O)(=O)C1 ZINC000217345632 567168606 /nfs/dbraw/zinc/16/86/06/567168606.db2.gz FPVYJVRFKOXQPI-ZJUUUORDSA-N 0 0 263.359 0.183 40 0 CCABRN