smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccncc1[O-] ZINC000218286933 359049201 /nfs/dbraw/zinc/04/92/01/359049201.db2.gz SAWKJFBZDOZCRQ-JTQLQIEISA-N 0 1 260.297 1.192 50 70 CDIAMN Cc1nc2ccc(CNC(=O)CCCn3cncn3)cc2[nH]1 ZINC000217018424 358974895 /nfs/dbraw/zinc/97/48/95/358974895.db2.gz POODINPAZZDGSW-UHFFFAOYSA-N 0 1 298.350 1.559 50 70 CDIAMN Cc1cc(C[C@H](C)NC(=O)c2c(C)noc2C)n[nH]1 ZINC000161255408 364469147 /nfs/dbraw/zinc/46/91/47/364469147.db2.gz KGKHJCRPTKAMTM-ZETCQYMHSA-N 0 1 262.313 1.684 50 70 CDIAMN Cc1[nH]nc(CN2CCCn3nc(CO)cc3C2)c1Cl ZINC000217917340 359031510 /nfs/dbraw/zinc/03/15/10/359031510.db2.gz VUGMMFJPPDHTMO-UHFFFAOYSA-N 0 1 295.774 1.466 50 70 CDIAMN COCc1cc(CNC(=O)Cc2c[nH]c3ccccc23)n[nH]1 ZINC000218154995 359044130 /nfs/dbraw/zinc/04/41/30/359044130.db2.gz MLYUFYGUFCERQV-UHFFFAOYSA-N 0 1 298.346 1.896 50 70 CDIAMN C/C=C(\C)CN1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000216907449 358968557 /nfs/dbraw/zinc/96/85/57/358968557.db2.gz PPWOCPDIYYXMTQ-JIJVXSHRSA-N 0 1 265.357 1.081 50 70 CDIAMN CCc1cc(CNC(=O)CC[C@@H](C)N2CCOCC2)on1 ZINC000218745753 359064876 /nfs/dbraw/zinc/06/48/76/359064876.db2.gz BAGWXDRDRFVHIA-GFCCVEGCSA-N 0 1 295.383 1.354 50 70 CDIAMN c1ccc2c(c1)CC(N1CCN(c3ncncn3)CC1)C2 ZINC000218335017 359050601 /nfs/dbraw/zinc/05/06/01/359050601.db2.gz DZEDMJMUNSFUAL-UHFFFAOYSA-N 0 1 281.363 1.161 50 70 CDIAMN COc1ccc2nc(CCNC(=O)c3ccnnc3)[nH]c2c1 ZINC000217203862 358985034 /nfs/dbraw/zinc/98/50/34/358985034.db2.gz KERKKUMHWQFCDB-UHFFFAOYSA-N 0 1 297.318 1.334 50 70 CDIAMN CC[C@H](Cn1cc[nH+]c1)NC(=O)c1ccncc1[O-] ZINC000218286984 359049645 /nfs/dbraw/zinc/04/96/45/359049645.db2.gz SAWKJFBZDOZCRQ-SNVBAGLBSA-N 0 1 260.297 1.192 50 70 CDIAMN COc1ccc(O)c(C(=O)N[C@@H](C)c2n[nH]c(C)n2)c1 ZINC000217786810 361598372 /nfs/dbraw/zinc/59/83/72/361598372.db2.gz MEMMCJWLPVQPOG-ZETCQYMHSA-N 0 1 276.296 1.318 50 70 CDIAMN O=C(c1cnc[nH]1)N1CC(c2nc3ccccc3[nH]2)C1 ZINC000218519640 359056366 /nfs/dbraw/zinc/05/63/66/359056366.db2.gz OAKQSDADGJVRTJ-UHFFFAOYSA-N 0 1 267.292 1.526 50 70 CDIAMN COC[C@@H]1[C@H](NC(=O)c2cccc(F)c2O)[C@@H]2CCO[C@H]12 ZINC000218680817 359062328 /nfs/dbraw/zinc/06/23/28/359062328.db2.gz BFJZIRODRUYSED-PFEFGLNJSA-N 0 1 295.310 1.311 50 70 CDIAMN COC[C@@H]1[C@H](NC(=O)c2[nH]nc(C)c2Cl)[C@@H]2CCO[C@H]12 ZINC000218412030 398208185 /nfs/dbraw/zinc/20/81/85/398208185.db2.gz HJKZNMOGPBSJFZ-PUJIEXKFSA-N 0 1 299.758 1.151 50 70 CDIAMN C[N@H+]1CCC[C@]2(CCCN(C(=O)c3ccncc3[O-])C2)C1 ZINC000216984723 358972464 /nfs/dbraw/zinc/97/24/64/358972464.db2.gz KPIGTTXKZYZDFP-INIZCTEOSA-N 0 1 289.379 1.735 50 70 CDIAMN O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1[nH]nc2c1CCCC2 ZINC000218395555 391037450 /nfs/dbraw/zinc/03/74/50/391037450.db2.gz VVWVSXZDUFNRGE-ZHAHWJHGSA-N 0 1 261.325 1.196 50 70 CDIAMN CC(C)(C)c1cc(CNC(=O)Cn2ccc(=O)cc2)n[nH]1 ZINC000218568092 359058018 /nfs/dbraw/zinc/05/80/18/359058018.db2.gz YHZRXQGXYXVJDS-UHFFFAOYSA-N 0 1 288.351 1.185 50 70 CDIAMN C[NH+](C)C[C@H]1[C@@H]2CN(C(=O)c3ccc(F)c([O-])c3)C[C@H]12 ZINC000216928770 358970298 /nfs/dbraw/zinc/97/02/98/358970298.db2.gz CJEYLIRRKCYXTP-CNDDSTCGSA-N 0 1 278.327 1.411 50 70 CDIAMN CCc1nc(CN(Cc2cccnc2)C2CC2)n[nH]1 ZINC000159587439 364238161 /nfs/dbraw/zinc/23/81/61/364238161.db2.gz VJCGQBBPRISOLC-UHFFFAOYSA-N 0 1 257.341 1.927 50 70 CDIAMN CC1(C)C[C@@H](NC(=O)c2cnn[nH]2)c2ccccc2O1 ZINC000159857972 375826630 /nfs/dbraw/zinc/82/66/30/375826630.db2.gz GMSQURYETJEDRB-SNVBAGLBSA-N 0 1 272.308 1.837 50 70 CDIAMN Cc1csc(CCCNC(=O)CN2CCCC2)n1 ZINC000218239229 359046758 /nfs/dbraw/zinc/04/67/58/359046758.db2.gz OPGUHYKPCGRZSB-UHFFFAOYSA-N 0 1 267.398 1.596 50 70 CDIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cccn1C1CC1 ZINC000218468939 359054061 /nfs/dbraw/zinc/05/40/61/359054061.db2.gz UDZLYIOHOZWOBP-FAAHXZRKSA-N 0 1 289.379 1.270 50 70 CDIAMN O=C(c1ccn[nH]1)N1CCC[C@H](Cn2ccnc2)C1 ZINC000217931029 359032367 /nfs/dbraw/zinc/03/23/67/359032367.db2.gz OEDRUAAHROSSHS-LLVKDONJSA-N 0 1 259.313 1.159 50 70 CDIAMN Cc1ncsc1CCN(C)C(=O)c1cnc[nH]1 ZINC000217084769 358979577 /nfs/dbraw/zinc/97/95/77/358979577.db2.gz XDPHQNGNGRCCFK-UHFFFAOYSA-N 0 1 250.327 1.489 50 70 CDIAMN CC(C)=CC[N@@H+]1CCCn2nc([C@H](O)C[NH+](C)C)cc2C1 ZINC000218694863 391042233 /nfs/dbraw/zinc/04/22/33/391042233.db2.gz VCBYQBJYRWGCSC-MRXNPFEDSA-N 0 1 292.427 1.650 50 70 CDIAMN Cn1cccc1C(=O)NCCCCCN1CCOCC1 ZINC000218210714 359045563 /nfs/dbraw/zinc/04/55/63/359045563.db2.gz MSEQJVGEXHREBI-UHFFFAOYSA-N 0 1 279.384 1.257 50 70 CDIAMN C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1cnc[nH]1 ZINC000217180738 358984435 /nfs/dbraw/zinc/98/44/35/358984435.db2.gz ZDZROEGPXKFPFE-GFCCVEGCSA-N 0 1 270.336 1.761 50 70 CDIAMN Cc1cc(C[C@@H](C)NC(=O)Cn2cnc3ccccc32)n[nH]1 ZINC000218664477 359061532 /nfs/dbraw/zinc/06/15/32/359061532.db2.gz NILYTJRHPIAZRS-LLVKDONJSA-N 0 1 297.362 1.815 50 70 CDIAMN CN(Cc1n[nH]c2c1CCC2)C(=O)c1cccn1C ZINC000218745079 359063397 /nfs/dbraw/zinc/06/33/97/359063397.db2.gz UXGZREQRBMIXOY-UHFFFAOYSA-N 0 1 258.325 1.509 50 70 CDIAMN [NH3+]C[C@@H]1CCN(C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000218349011 359051540 /nfs/dbraw/zinc/05/15/40/359051540.db2.gz BWKSNOVJHNVKKJ-JTQLQIEISA-N 0 1 268.744 1.395 50 70 CDIAMN Cc1nn(C)c(C)c1C(=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000218582387 359059313 /nfs/dbraw/zinc/05/93/13/359059313.db2.gz KLZKESOUFHETBC-LLVKDONJSA-N 0 1 288.355 1.175 50 70 CDIAMN CCn1ncnc1CN1CCN(C)[C@@H](c2ccccc2)C1 ZINC000217890177 359030227 /nfs/dbraw/zinc/03/02/27/359030227.db2.gz DMNBXKDYZHIONS-OAHLLOKOSA-N 0 1 285.395 1.787 50 70 CDIAMN O=C(Cc1c[nH]cn1)N1CCC[C@@H]1c1ccccn1 ZINC000217066936 358978640 /nfs/dbraw/zinc/97/86/40/358978640.db2.gz BOFVJRGDIWEKFK-CYBMUJFWSA-N 0 1 256.309 1.711 50 70 CDIAMN CCCc1cc(CN(C)C(=O)[C@@H](O)C(C)C)n[nH]1 ZINC000217405822 358999608 /nfs/dbraw/zinc/99/96/08/358999608.db2.gz CUIVTWGWYGSFRX-LBPRGKRZSA-N 0 1 253.346 1.338 50 70 CDIAMN COc1ccnc(C(=O)N[C@@H](C)c2n[nH]c(C)n2)c1 ZINC000217996099 359035800 /nfs/dbraw/zinc/03/58/00/359035800.db2.gz LLHORNVQDJWCRY-ZETCQYMHSA-N 0 1 261.285 1.008 50 70 CDIAMN Cc1noc(C)c1CCN1CCCn2nc(CO)cc2C1 ZINC000217125964 358981133 /nfs/dbraw/zinc/98/11/33/358981133.db2.gz UIBLFEUAOYYZNC-UHFFFAOYSA-N 0 1 290.367 1.429 50 70 CDIAMN CN(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccncc1 ZINC000217210235 358985438 /nfs/dbraw/zinc/98/54/38/358985438.db2.gz CGJFOTRXEBIZFB-KRWDZBQOSA-N 0 1 297.402 1.913 50 70 CDIAMN CCc1nnc(CN2CCN(C)C[C@@H]2c2ccccc2)[nH]1 ZINC000159586094 364237920 /nfs/dbraw/zinc/23/79/20/364237920.db2.gz VLCGQTNDNJYKNU-CQSZACIVSA-N 0 1 285.395 1.856 50 70 CDIAMN O=C(c1ccncc1O)N1CCC[C@H](Cn2ccnc2)C1 ZINC000218671609 359061056 /nfs/dbraw/zinc/06/10/56/359061056.db2.gz UJBDTPKAHPDGJW-GFCCVEGCSA-N 0 1 286.335 1.536 50 70 CDIAMN O=C(c1ccncc1[O-])N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000218671609 359061060 /nfs/dbraw/zinc/06/10/60/359061060.db2.gz UJBDTPKAHPDGJW-GFCCVEGCSA-N 0 1 286.335 1.536 50 70 CDIAMN CC(C)(C)n1ccc(C(=O)NCCN2CCC(O)CC2)c1 ZINC000218214070 359045906 /nfs/dbraw/zinc/04/59/06/359045906.db2.gz BKPXZSHXZOLXCF-UHFFFAOYSA-N 0 1 293.411 1.430 50 70 CDIAMN COc1ccc(O)c(C(=O)N[C@H](C)c2n[nH]c(C)n2)c1 ZINC000217786879 361598242 /nfs/dbraw/zinc/59/82/42/361598242.db2.gz MEMMCJWLPVQPOG-SSDOTTSWSA-N 0 1 276.296 1.318 50 70 CDIAMN COc1ccnc(C(=O)N[C@H](C)c2n[nH]c(C)n2)c1 ZINC000217996188 359035383 /nfs/dbraw/zinc/03/53/83/359035383.db2.gz LLHORNVQDJWCRY-SSDOTTSWSA-N 0 1 261.285 1.008 50 70 CDIAMN O=C(c1ccn[nH]1)N1CCC[C@@H](Cn2ccnc2)C1 ZINC000217930932 359032700 /nfs/dbraw/zinc/03/27/00/359032700.db2.gz OEDRUAAHROSSHS-NSHDSACASA-N 0 1 259.313 1.159 50 70 CDIAMN OCc1cc2n(n1)CCN(CCCc1ccco1)C2 ZINC000217587761 359012603 /nfs/dbraw/zinc/01/26/03/359012603.db2.gz FXUMQRIXFGMETQ-UHFFFAOYSA-N 0 1 261.325 1.417 50 70 CDIAMN CC(C)Cc1cc(CN2C[C@H]3CC[C@@H](C2)[C@H]3O)[nH]n1 ZINC000217979895 359034348 /nfs/dbraw/zinc/03/43/48/359034348.db2.gz HFNIDBVHPDGEFI-JYAVWHMHSA-N 0 1 263.385 1.811 50 70 CDIAMN Cc1cc(CC(=O)N(C)Cc2n[nH]c3c2CCC3)on1 ZINC000218290937 359049729 /nfs/dbraw/zinc/04/97/29/359049729.db2.gz UHKGLTOBIIICEL-UHFFFAOYSA-N 0 1 274.324 1.396 50 70 CDIAMN Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1ccc2[nH]nnc2c1 ZINC000217172076 358983594 /nfs/dbraw/zinc/98/35/94/358983594.db2.gz ADGLSZPQEWXFQR-SSDOTTSWSA-N 0 1 284.323 1.789 50 70 CDIAMN Cc1cc(CC(=O)NCc2n[nH]c(-c3ccncc3)n2)on1 ZINC000218100972 359040003 /nfs/dbraw/zinc/04/00/03/359040003.db2.gz GBEYMZKOEHPEKN-UHFFFAOYSA-N 0 1 298.306 1.022 50 70 CDIAMN CSCCC(=O)N1CCC[C@H](c2nc[nH]n2)C1 ZINC000217156341 358982219 /nfs/dbraw/zinc/98/22/19/358982219.db2.gz NKDOWQVNEBCULX-VIFPVBQESA-N 0 1 254.359 1.264 50 70 CDIAMN [NH3+]C[C@H]1CCN(C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000218349090 359051474 /nfs/dbraw/zinc/05/14/74/359051474.db2.gz BWKSNOVJHNVKKJ-SNVBAGLBSA-N 0 1 268.744 1.395 50 70 CDIAMN CC1(C)C[C@H](NC(=O)c2cnn[nH]2)c2ccccc2O1 ZINC000159857832 276147871 /nfs/dbraw/zinc/14/78/71/276147871.db2.gz GMSQURYETJEDRB-JTQLQIEISA-N 0 1 272.308 1.837 50 70 CDIAMN Cc1nc([C@@H]2CCCN2C(=O)Cc2ccncc2)n[nH]1 ZINC000217844393 359029045 /nfs/dbraw/zinc/02/90/45/359029045.db2.gz HGQZDCGLSIYQEQ-LBPRGKRZSA-N 0 1 271.324 1.414 50 70 CDIAMN Cc1cc(CC(=O)N2CCC[C@@H]2c2n[nH]c(C)n2)on1 ZINC000218012211 359036512 /nfs/dbraw/zinc/03/65/12/359036512.db2.gz WRBAMCRATPONKZ-LLVKDONJSA-N 0 1 275.312 1.316 50 70 CDIAMN O=C(c1cnc[nH]1)N1CCN(c2nc3ccccc3o2)CC1 ZINC000217058695 358977730 /nfs/dbraw/zinc/97/77/30/358977730.db2.gz GMXVLQHMTLQWEW-UHFFFAOYSA-N 0 1 297.318 1.513 50 70 CDIAMN C[C@H](c1ccncn1)N(C)C(=O)c1ccc2[nH]nnc2c1 ZINC000217608957 359013431 /nfs/dbraw/zinc/01/34/31/359013431.db2.gz LKVJLRWPIQGMGN-SECBINFHSA-N 0 1 282.307 1.581 50 70 CDIAMN CCCc1cc(CN(C)C(=O)c2noc(C)c2CO)n[nH]1 ZINC000217517620 359006991 /nfs/dbraw/zinc/00/69/91/359006991.db2.gz ZRZHYJVUHYCDQS-UHFFFAOYSA-N 0 1 292.339 1.423 50 70 CDIAMN CN1CCN([C@H]2CCN(C(=O)c3ccsc3)C2)CC1 ZINC000217703463 277111668 /nfs/dbraw/zinc/11/16/68/277111668.db2.gz UKQZMOOYAGZRST-ZDUSSCGKSA-N 0 1 279.409 1.210 50 70 CDIAMN CN(CCc1cnn(C)c1)C(=O)c1[nH]nc2ccccc21 ZINC000217129806 358981040 /nfs/dbraw/zinc/98/10/40/358981040.db2.gz CPWGNJRTVLWPJW-UHFFFAOYSA-N 0 1 283.335 1.611 50 70 CDIAMN CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)c1ccc3[nH]nnc3c1)C2 ZINC000217745854 359024596 /nfs/dbraw/zinc/02/45/96/359024596.db2.gz BVKDETLHMQJUAU-YABSGUDNSA-N 0 1 286.335 1.455 50 70 CDIAMN Cc1nc(NCCc2ccn[nH]2)cc(C2CC(O)C2)n1 ZINC000218279534 359048490 /nfs/dbraw/zinc/04/84/90/359048490.db2.gz UDKZXRKDLRDYRF-UHFFFAOYSA-N 0 1 273.340 1.401 50 70 CDIAMN OC1CC(c2cc(NCCSc3cn[nH]n3)ncn2)C1 ZINC000218659633 359061241 /nfs/dbraw/zinc/06/12/41/359061241.db2.gz AQGSRBJNZXYZFI-UHFFFAOYSA-N 0 1 292.368 1.037 50 70 CDIAMN Cc1nc([C@H](C)NC(=O)c2ccc(F)c(O)c2)n[nH]1 ZINC000217002343 358973511 /nfs/dbraw/zinc/97/35/11/358973511.db2.gz LHOPCWNXHSBWTF-LURJTMIESA-N 0 1 264.260 1.449 50 70 CDIAMN CCc1nc(SCC(=O)N(C)Cc2ccon2)n[nH]1 ZINC000217875625 359029320 /nfs/dbraw/zinc/02/93/20/359029320.db2.gz YIRYKNDMLURDBK-UHFFFAOYSA-N 0 1 281.341 1.106 50 70 CDIAMN CCc1n[nH]c(SCC(=O)N(C)Cc2ccon2)n1 ZINC000217875625 359029325 /nfs/dbraw/zinc/02/93/25/359029325.db2.gz YIRYKNDMLURDBK-UHFFFAOYSA-N 0 1 281.341 1.106 50 70 CDIAMN Cc1cc(C[C@H](C)NC(=O)Cc2cccnc2)n[nH]1 ZINC000161116988 364449714 /nfs/dbraw/zinc/44/97/14/364449714.db2.gz NRLPYOWLDIDUBJ-JTQLQIEISA-N 0 1 258.325 1.403 50 70 CDIAMN C/C=C(\C)CN1CCCn2nc([C@H](O)CO)cc2C1 ZINC000216907479 358968388 /nfs/dbraw/zinc/96/83/88/358968388.db2.gz PPWOCPDIYYXMTQ-ADLJWPQSSA-N 0 1 265.357 1.081 50 70 CDIAMN COCc1cc(CNC(=O)c2cn(C)c3ccccc23)n[nH]1 ZINC000218429422 359053796 /nfs/dbraw/zinc/05/37/96/359053796.db2.gz DNRBRSPDPNDMCI-UHFFFAOYSA-N 0 1 298.346 1.978 50 70 CDIAMN Cc1cc(F)ccc1CN1CCN(C)[C@@H](CO)C1 ZINC000217179865 358984384 /nfs/dbraw/zinc/98/43/84/358984384.db2.gz PWYHBMSDISNSQD-CQSZACIVSA-N 0 1 252.333 1.242 50 70 CDIAMN O=C(c1cccc(-c2nnc[nH]2)c1)N1CCSCC1 ZINC000160812544 362501828 /nfs/dbraw/zinc/50/18/28/362501828.db2.gz LPNHVSFNXKPDHO-UHFFFAOYSA-N 0 1 274.349 1.661 50 70 CDIAMN Cc1nn(C)c(C)c1C(=O)N1CCC[C@H](c2nc[nH]n2)C1 ZINC000218582453 359059330 /nfs/dbraw/zinc/05/93/30/359059330.db2.gz KLZKESOUFHETBC-NSHDSACASA-N 0 1 288.355 1.175 50 70 CDIAMN CCOc1ccc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)o1 ZINC000218153273 189713517 /nfs/dbraw/zinc/71/35/17/189713517.db2.gz YTAGHTWRNMYZLS-GJQVQUKXSA-N 0 1 294.351 1.126 50 70 CDIAMN Cc1nc2ccc(CNC(=O)CN3CCCC3=O)cc2[nH]1 ZINC000217199211 358984220 /nfs/dbraw/zinc/98/42/20/358984220.db2.gz HIYWSMWRTBIDFY-UHFFFAOYSA-N 0 1 286.335 1.110 50 70 CDIAMN Cc1cc2nc(CNC(=O)Cc3cnc[nH]3)[nH]c2cc1C ZINC000217474836 359003950 /nfs/dbraw/zinc/00/39/50/359003950.db2.gz PEVLDHNKNKAAGA-UHFFFAOYSA-N 0 1 283.335 1.762 50 70 CDIAMN CCC1=NO[C@H](C(=O)N2CCC(c3nc[nH]n3)CC2)C1 ZINC000218402162 398208484 /nfs/dbraw/zinc/20/84/84/398208484.db2.gz JNMFPPVGKHGFPX-NSHDSACASA-N 0 1 277.328 1.066 50 70 CDIAMN Cc1nc([C@H]2CCCN2C(=O)Cc2ccncc2)n[nH]1 ZINC000217844481 359028990 /nfs/dbraw/zinc/02/89/90/359028990.db2.gz HGQZDCGLSIYQEQ-GFCCVEGCSA-N 0 1 271.324 1.414 50 70 CDIAMN Cn1cccc1C(=O)NCCc1nc(-c2cccnc2)n[nH]1 ZINC000218743622 359063358 /nfs/dbraw/zinc/06/33/58/359063358.db2.gz HFAXBEUFTIQJQE-UHFFFAOYSA-N 0 1 296.334 1.178 50 70 CDIAMN Cn1cccc1C(=O)NCCc1n[nH]c(-c2cccnc2)n1 ZINC000218743622 359063363 /nfs/dbraw/zinc/06/33/63/359063363.db2.gz HFAXBEUFTIQJQE-UHFFFAOYSA-N 0 1 296.334 1.178 50 70 CDIAMN OCc1cc2n(n1)CCN(CCc1c[nH]c3ccccc13)C2 ZINC000217828623 359028151 /nfs/dbraw/zinc/02/81/51/359028151.db2.gz TVJFNTOAVYYPCA-UHFFFAOYSA-N 0 1 296.374 1.915 50 70 CDIAMN C[C@@H](NC(=O)c1cccc(F)c1O)c1nncn1C ZINC000218245983 359047659 /nfs/dbraw/zinc/04/76/59/359047659.db2.gz SBTMTQYVUWOSFZ-SSDOTTSWSA-N 0 1 264.260 1.151 50 70 CDIAMN Cc1noc(Cl)c1CC(=O)N1CCN(C(C)C)CC1 ZINC000159889752 363408894 /nfs/dbraw/zinc/40/88/94/363408894.db2.gz BVEUXXHETKWFES-UHFFFAOYSA-N 0 1 285.775 1.732 50 70 CDIAMN C[C@H](NC(=O)c1cccc(F)c1O)c1nncn1C ZINC000218246039 359047336 /nfs/dbraw/zinc/04/73/36/359047336.db2.gz SBTMTQYVUWOSFZ-ZETCQYMHSA-N 0 1 264.260 1.151 50 70 CDIAMN CC(C)c1nc(CNC(=O)c2n[nH]c3ccccc32)no1 ZINC000217427352 359001879 /nfs/dbraw/zinc/00/18/79/359001879.db2.gz LETGEPUGCRWIDB-UHFFFAOYSA-N 0 1 285.307 1.999 50 70 CDIAMN CCOCCC(=O)N1CCC(c2[nH]ncc2C)CC1 ZINC000218599413 359059289 /nfs/dbraw/zinc/05/92/89/359059289.db2.gz XYWQPVMLFXOCMS-UHFFFAOYSA-N 0 1 265.357 1.851 50 70 CDIAMN CN1CCCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1 ZINC000216994451 358973253 /nfs/dbraw/zinc/97/32/53/358973253.db2.gz WVGVPFAWZXBNIV-CYBMUJFWSA-N 0 1 275.352 1.226 50 70 CDIAMN Cc1cc(C[C@@H](C)NC(=O)Cc2cccnc2)n[nH]1 ZINC000161116875 364449627 /nfs/dbraw/zinc/44/96/27/364449627.db2.gz NRLPYOWLDIDUBJ-SNVBAGLBSA-N 0 1 258.325 1.403 50 70 CDIAMN CCCc1cc(CN(C)C(=O)[C@H](O)C(C)C)n[nH]1 ZINC000217405894 358999364 /nfs/dbraw/zinc/99/93/64/358999364.db2.gz CUIVTWGWYGSFRX-GFCCVEGCSA-N 0 1 253.346 1.338 50 70 CDIAMN CCc1cc(CNC(=O)CC[C@H](C)N2CCOCC2)on1 ZINC000218745799 359064550 /nfs/dbraw/zinc/06/45/50/359064550.db2.gz BAGWXDRDRFVHIA-LBPRGKRZSA-N 0 1 295.383 1.354 50 70 CDIAMN C[C@@H](c1ccncn1)N(C)C(=O)c1ccc2[nH]nnc2c1 ZINC000217608887 359013700 /nfs/dbraw/zinc/01/37/00/359013700.db2.gz LKVJLRWPIQGMGN-VIFPVBQESA-N 0 1 282.307 1.581 50 70 CDIAMN CN1CCCC[C@H]1CNC(=O)C(=O)Nc1ccccc1 ZINC000216994464 358973775 /nfs/dbraw/zinc/97/37/75/358973775.db2.gz WVGVPFAWZXBNIV-ZDUSSCGKSA-N 0 1 275.352 1.226 50 70 CDIAMN Cc1cc(CNC(=O)c2c(C)nc3ccccn32)n[nH]1 ZINC000218461328 359053959 /nfs/dbraw/zinc/05/39/59/359053959.db2.gz MSPYAAMMCSUTFM-UHFFFAOYSA-N 0 1 269.308 1.604 50 70 CDIAMN CSc1ccccc1C(=O)N[C@@H]1C[C@@H](CO)N(C)C1 ZINC000218613999 359059124 /nfs/dbraw/zinc/05/91/24/359059124.db2.gz WZROWJDJNCJZMT-MNOVXSKESA-N 0 1 280.393 1.203 50 70 CDIAMN C[N@H+]1CCC[C@@]2(CCCN(C(=O)c3ccncc3[O-])C2)C1 ZINC000216984708 358972330 /nfs/dbraw/zinc/97/23/30/358972330.db2.gz KPIGTTXKZYZDFP-MRXNPFEDSA-N 0 1 289.379 1.735 50 70 CDIAMN CC(C)[N@H+]1CC[C@@H](CNC(=O)C(=O)c2ccco2)C1 ZINC000217529936 359007857 /nfs/dbraw/zinc/00/78/57/359007857.db2.gz OUYFAUNWNDZOBD-NSHDSACASA-N 0 1 264.325 1.309 50 70 CDIAMN O=C(NCc1n[nH]c(-c2ccccc2)n1)c1ccnnc1 ZINC000217504772 359006025 /nfs/dbraw/zinc/00/60/25/359006025.db2.gz RKFKXAOIMUVPFC-UHFFFAOYSA-N 0 1 280.291 1.192 50 70 CDIAMN O=C(NCc1nc(-c2ccccc2)n[nH]1)c1ccnnc1 ZINC000217504772 359006029 /nfs/dbraw/zinc/00/60/29/359006029.db2.gz RKFKXAOIMUVPFC-UHFFFAOYSA-N 0 1 280.291 1.192 50 70 CDIAMN CCOCC(=O)NCc1n[nH]c(-c2ccccc2)n1 ZINC000217054592 358976630 /nfs/dbraw/zinc/97/66/30/358976630.db2.gz NXFSTBNVTWPDMH-UHFFFAOYSA-N 0 1 260.297 1.124 50 70 CDIAMN CCOCC(=O)NCc1nc(-c2ccccc2)n[nH]1 ZINC000217054592 358976634 /nfs/dbraw/zinc/97/66/34/358976634.db2.gz NXFSTBNVTWPDMH-UHFFFAOYSA-N 0 1 260.297 1.124 50 70 CDIAMN CC(C)c1n[nH]c(NC(=O)c2cc(-c3ccncc3)[nH]n2)n1 ZINC000218595865 359059041 /nfs/dbraw/zinc/05/90/41/359059041.db2.gz ZFTUUCRZSLYLTB-UHFFFAOYSA-N 0 1 297.322 1.966 50 70 CDIAMN CCN1C[C@H](NC(=O)c2cccc(F)c2F)[C@@H](OC)C1 ZINC000218027640 262345030 /nfs/dbraw/zinc/34/50/30/262345030.db2.gz ATQPBALEMWFCAO-RYUDHWBXSA-N 0 1 284.306 1.414 50 70 CDIAMN CC(C)c1n[nH]c(NC(=O)c2cc(-c3cccnc3)[nH]n2)n1 ZINC000218292343 359049595 /nfs/dbraw/zinc/04/95/95/359049595.db2.gz SEMCRBMNVHFVNH-UHFFFAOYSA-N 0 1 297.322 1.966 50 70 CDIAMN Cc1cc(CC(=O)N2CCC[C@H]2c2n[nH]c(C)n2)on1 ZINC000218012288 359036748 /nfs/dbraw/zinc/03/67/48/359036748.db2.gz WRBAMCRATPONKZ-NSHDSACASA-N 0 1 275.312 1.316 50 70 CDIAMN CCCc1cc(CN(C)C(=O)c2nc(C)c[nH]2)n[nH]1 ZINC000217646852 359016238 /nfs/dbraw/zinc/01/62/38/359016238.db2.gz QOFXKXTVWWRBKM-UHFFFAOYSA-N 0 1 261.329 1.666 50 70 CDIAMN CCCc1cc(CN(C)C(=O)C(=O)N2CCCCC2)n[nH]1 ZINC000216922301 358970282 /nfs/dbraw/zinc/97/02/82/358970282.db2.gz IVAPBASSJDTYPJ-UHFFFAOYSA-N 0 1 292.383 1.333 50 70 CDIAMN Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1ccc2[nH]nnc2c1 ZINC000217172081 358983275 /nfs/dbraw/zinc/98/32/75/358983275.db2.gz ADGLSZPQEWXFQR-ZETCQYMHSA-N 0 1 284.323 1.789 50 70 CDIAMN O=C(c1ccncc1O)N1CCC[C@@H](Cn2ccnc2)C1 ZINC000218671530 359061442 /nfs/dbraw/zinc/06/14/42/359061442.db2.gz UJBDTPKAHPDGJW-LBPRGKRZSA-N 0 1 286.335 1.536 50 70 CDIAMN O=C(c1ccncc1[O-])N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000218671530 359061446 /nfs/dbraw/zinc/06/14/46/359061446.db2.gz UJBDTPKAHPDGJW-LBPRGKRZSA-N 0 1 286.335 1.536 50 70 CDIAMN Nc1nc(NCCCc2cccnc2)cc(C2CC(O)C2)n1 ZINC000218710474 359062556 /nfs/dbraw/zinc/06/25/56/359062556.db2.gz MYCNUPGLZZZSKY-UHFFFAOYSA-N 0 1 299.378 1.737 50 70 CDIAMN CC(C)c1n[nH]c(NC(=O)c2cc(-c3ccccn3)[nH]n2)n1 ZINC000218541113 359057428 /nfs/dbraw/zinc/05/74/28/359057428.db2.gz QPLMXXMMTPZZBQ-UHFFFAOYSA-N 0 1 297.322 1.966 50 70 CDIAMN Fc1ccc2nc(CCCNc3ncncn3)[nH]c2c1 ZINC000218034885 262345001 /nfs/dbraw/zinc/34/50/01/262345001.db2.gz QXZJXDGAFAKPKA-UHFFFAOYSA-N 0 1 272.287 1.932 50 70 CDIAMN COc1cccc2c1OCCCN(C(=O)c1cnc[nH]1)C2 ZINC000217589900 359012885 /nfs/dbraw/zinc/01/28/85/359012885.db2.gz UAOFPIFTZVOZOB-UHFFFAOYSA-N 0 1 287.319 1.843 50 70 CDIAMN Cc1noc(C)c1C(=O)NCc1n[nH]c(-c2ccncc2)n1 ZINC000218557932 359058321 /nfs/dbraw/zinc/05/83/21/359058321.db2.gz MMKWIGKVPGQXMV-UHFFFAOYSA-N 0 1 298.306 1.402 50 70 CDIAMN CCC1=NO[C@@H](C(=O)N2CCC(c3nc[nH]n3)CC2)C1 ZINC000218402076 398208177 /nfs/dbraw/zinc/20/81/77/398208177.db2.gz JNMFPPVGKHGFPX-LLVKDONJSA-N 0 1 277.328 1.066 50 70 CDIAMN CC(C)[N@H+]1CC[C@H](CNC(=O)C(=O)c2ccco2)C1 ZINC000217530025 359007491 /nfs/dbraw/zinc/00/74/91/359007491.db2.gz OUYFAUNWNDZOBD-LLVKDONJSA-N 0 1 264.325 1.309 50 70 CDIAMN C[C@H]1CN(c2ccccc2)CCN1C(=O)c1cnc[nH]1 ZINC000217180741 358984133 /nfs/dbraw/zinc/98/41/33/358984133.db2.gz ZDZROEGPXKFPFE-LBPRGKRZSA-N 0 1 270.336 1.761 50 70 CDIAMN CN1CCN([C@@H]2CCN(C(=O)c3ccsc3)C2)CC1 ZINC000217703387 359020756 /nfs/dbraw/zinc/02/07/56/359020756.db2.gz UKQZMOOYAGZRST-CYBMUJFWSA-N 0 1 279.409 1.210 50 70 CDIAMN CN(Cc1cc(C2CC2)[nH]n1)C(=O)C(=O)c1cccn1C ZINC000218639429 359060247 /nfs/dbraw/zinc/06/02/47/359060247.db2.gz ZESJLIDODJMYRO-UHFFFAOYSA-N 0 1 286.335 1.467 50 70 CDIAMN Cc1cc(C[C@@H](C)NC(=O)c2c(C)noc2C)n[nH]1 ZINC000161255270 364468618 /nfs/dbraw/zinc/46/86/18/364468618.db2.gz KGKHJCRPTKAMTM-SSDOTTSWSA-N 0 1 262.313 1.684 50 70 CDIAMN Cc1cc(C[C@H](C)NC(=O)Cn2cnc3ccccc32)n[nH]1 ZINC000218664561 359061518 /nfs/dbraw/zinc/06/15/18/359061518.db2.gz NILYTJRHPIAZRS-NSHDSACASA-N 0 1 297.362 1.815 50 70 CDIAMN CCOC(=O)c1cc(N2C(=O)c3ccccc3C2=O)n[nH]1 ZINC000217048138 358977030 /nfs/dbraw/zinc/97/70/30/358977030.db2.gz SNHOEDUIPXGEKN-UHFFFAOYSA-N 0 1 285.259 1.387 50 70 CDIAMN O=C(COc1ccc(F)cc1)NCCSc1cn[nH]n1 ZINC000218529223 359057383 /nfs/dbraw/zinc/05/73/83/359057383.db2.gz OIAWHFFPXIBPBQ-UHFFFAOYSA-N 0 1 296.327 1.231 50 70 CDIAMN COCc1cc(CNC(=O)c2ccc3nc(C)cn3c2)n[nH]1 ZINC000218008725 359036491 /nfs/dbraw/zinc/03/64/91/359036491.db2.gz MFPLGLNZUBRZOI-UHFFFAOYSA-N 0 1 299.334 1.442 50 70 CDIAMN CCO[C@@H]1COCC[C@H]1NC(=O)c1[nH]nc2c1CCCC2 ZINC000218297388 391035119 /nfs/dbraw/zinc/03/51/19/391035119.db2.gz YPAXAVXDURCLAJ-CHWSQXEVSA-N 0 1 293.367 1.212 50 70 CDIAMN O=C(Cc1c[nH]cn1)N1CCC[C@H]1c1ccccn1 ZINC000217066963 358978524 /nfs/dbraw/zinc/97/85/24/358978524.db2.gz BOFVJRGDIWEKFK-ZDUSSCGKSA-N 0 1 256.309 1.711 50 70 CDIAMN CSCCC(=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000217156332 189708425 /nfs/dbraw/zinc/70/84/25/189708425.db2.gz NKDOWQVNEBCULX-SECBINFHSA-N 0 1 254.359 1.264 50 70 CDIAMN Cc1nc([C@@H](C)NC(=O)c2ccc(F)c(O)c2)n[nH]1 ZINC000217002330 358973225 /nfs/dbraw/zinc/97/32/25/358973225.db2.gz LHOPCWNXHSBWTF-ZCFIWIBFSA-N 0 1 264.260 1.449 50 70 CDIAMN