smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]Cc1ccc(C#N)cc1F ZINC000751074735 836465588 /nfs/dbraw/zinc/46/55/88/836465588.db2.gz JIJKVLOQXOQKPA-UHFFFAOYSA-N -1 3 352.347 0.994 10 30 FCEEHM C[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)[C@H](C)CCO1 ZINC001120846661 848290058 /nfs/dbraw/zinc/29/00/58/848290058.db2.gz RATLRJMDPGOICH-VXGBXAGGSA-N -1 3 351.428 0.751 10 30 FCEEHM Cc1c(Cl)c(C(=O)N[C@H]2CCN([O-])C2=O)sc1S(N)(=O)=O ZINC001141380087 849392616 /nfs/dbraw/zinc/39/26/16/849392616.db2.gz FVPHLCNMXDFYEQ-YFKPBYRVSA-N -1 3 353.809 0.077 10 30 FCEEHM CC(C)(C)OC(=O)NCc1nc(C(=O)N[C@H]2CCN([O-])C2=O)cs1 ZINC001141379940 849393195 /nfs/dbraw/zinc/39/31/95/849393195.db2.gz AXTNZXUBADOPTK-QMMMGPOBSA-N -1 3 356.404 0.888 10 30 FCEEHM O=C(N[C@@H]1CCN([O-])C1=O)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC001141380321 849393401 /nfs/dbraw/zinc/39/34/01/849393401.db2.gz LVINRWRJPOABEG-MNOVXSKESA-N -1 3 373.456 0.398 10 30 FCEEHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC001289377549 865040528 /nfs/dbraw/zinc/04/05/28/865040528.db2.gz CAGFDQNUAJIURV-BETUJISGSA-N -1 3 363.439 0.711 10 30 FCEEHM Cc1[n-][nH]c(=O)c1CCNC(=O)c1cc(S(=O)(=O)CC#N)ccc1F ZINC001292969526 865765444 /nfs/dbraw/zinc/76/54/44/865765444.db2.gz KVGRDIDKXGERQT-LLVKDONJSA-N -1 3 366.374 0.365 10 30 FCEEHM N#Cc1ccc(N2C[C@@H](C(=O)N[C@H]3CCN([O-])C3=O)CC2=O)cc1Cl ZINC001298424025 866111930 /nfs/dbraw/zinc/11/19/30/866111930.db2.gz CONLOOPNCBKDFK-GWCFXTLKSA-N -1 3 362.773 0.671 10 30 FCEEHM COc1cccc(-c2noc(SCC(=O)N[C@H]3CCN([O-])C3=O)n2)c1 ZINC001298427505 866112997 /nfs/dbraw/zinc/11/29/97/866112997.db2.gz VOFPUMFNTKYGLE-NSHDSACASA-N -1 3 364.383 0.944 10 30 FCEEHM Cc1c(C(=O)N[C@H]2CCN([O-])C2=O)nnn1Cc1ccc(F)cc1F ZINC001298427214 866113213 /nfs/dbraw/zinc/11/32/13/866113213.db2.gz SFBSVWPCDLOEFY-LBPRGKRZSA-N -1 3 351.313 0.633 10 30 FCEEHM CC#CCS(=O)(=O)c1cccc(C(=O)NCCCc2c[n-][nH]c2=O)c1 ZINC001301570149 866270999 /nfs/dbraw/zinc/27/09/99/866270999.db2.gz ANKMRAVZWOTTIM-AWEZNQCLSA-N -1 3 361.423 0.725 10 30 FCEEHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)OCC1CCC(O)CC1 ZINC001324884879 869704647 /nfs/dbraw/zinc/70/46/47/869704647.db2.gz QCRMTCNOWBAHAQ-UHFFFAOYSA-N -1 3 352.412 0.819 10 30 FCEEHM N#Cc1ncccc1S(=O)(=O)[N-][C@H]1CCN(C2CCOCC2)C1=O ZINC000375436226 217264212 /nfs/dbraw/zinc/26/42/12/217264212.db2.gz JUESGLPNFMPWNW-LBPRGKRZSA-N -1 3 350.400 0.011 10 30 FCEEHM C=CCn1cc(C[N-]S(=O)(=O)c2ccc(S(=O)(=O)CC)cc2)nn1 ZINC000425181287 247301699 /nfs/dbraw/zinc/30/16/99/247301699.db2.gz WBXKDZDGEYQBFE-UHFFFAOYSA-N -1 3 370.456 0.736 10 30 FCEEHM N#Cc1ccc(NC(=O)CN2CCC[C@@]3(C2)NC(=O)[N-]C3=O)cc1Cl ZINC000279068492 488914788 /nfs/dbraw/zinc/91/47/88/488914788.db2.gz MJPKRMAGIIQGNR-INIZCTEOSA-N -1 3 361.789 0.824 10 30 FCEEHM Cn1nccc1N1CCC[C@@H]([N-]S(=O)(=O)Cc2cccc(C#N)c2)C1=O ZINC000328609022 488923375 /nfs/dbraw/zinc/92/33/75/488923375.db2.gz BXTPIWQVBKGKOE-OAHLLOKOSA-N -1 3 373.438 0.907 10 30 FCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CC[C@@H](NC(N)=O)C2)ccc1F ZINC000270700901 488517563 /nfs/dbraw/zinc/51/75/63/488517563.db2.gz XXZJCBXBQKDGAT-LLVKDONJSA-N -1 3 370.406 0.173 10 30 FCEEHM CCn1cc(C#N)c(=O)n(Cc2nc(=O)c3c4c(sc3[n-]2)CCC4)c1=O ZINC000125555870 488602709 /nfs/dbraw/zinc/60/27/09/488602709.db2.gz YEPULDPKGOKOHV-UHFFFAOYSA-N -1 3 369.406 0.737 10 30 FCEEHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000173827654 488845776 /nfs/dbraw/zinc/84/57/76/488845776.db2.gz DVBBDSRNZBARBW-SCLBCKFNSA-N -1 3 372.469 0.975 10 30 FCEEHM Cc1nn(C)c(C)c1[C@H]1[C@H]([N-]S(=O)(=O)CC2(C#N)CC2)CC(=O)N1C ZINC000330298172 489088840 /nfs/dbraw/zinc/08/88/40/489088840.db2.gz LLCSNOBQULKVMK-IUODEOHRSA-N -1 3 365.459 0.532 10 30 FCEEHM C[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C)(C#N)CC1 ZINC000282583196 489176264 /nfs/dbraw/zinc/17/62/64/489176264.db2.gz PPQIEBUDXARPLH-UHFFFAOYSA-N -1 3 357.457 0.909 10 30 FCEEHM C[C@@H](C#N)CN(C)S(=O)(=O)[N-][C@@H]1CCCN(c2cccnc2)C1=O ZINC000369121613 489225659 /nfs/dbraw/zinc/22/56/59/489225659.db2.gz HRNKTNNQQONXIK-GXTWGEPZSA-N -1 3 351.432 0.503 10 30 FCEEHM CC(C)[C@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1C[C@H](C)[C@@H]1C ZINC000349488141 489298706 /nfs/dbraw/zinc/29/87/06/489298706.db2.gz ZECWPXPWWGGGEN-AVGNSLFASA-N -1 3 351.494 0.514 10 30 FCEEHM COC(=O)C[C@]1([N-]S(=O)(=O)Cc2ccc(F)cc2C#N)CCOC1 ZINC000451398405 489502478 /nfs/dbraw/zinc/50/24/78/489502478.db2.gz DTMIUGZLMYJQPC-OAHLLOKOSA-N -1 3 356.375 0.839 10 30 FCEEHM O=C(CN=C1[N-]S(=O)(=O)c2ccccc21)N1CCc2cc[nH]c(=O)c2C1 ZINC000375973109 489728303 /nfs/dbraw/zinc/72/83/03/489728303.db2.gz IAAWQDQSTCEPGD-UHFFFAOYSA-N -1 3 372.406 0.411 10 30 FCEEHM C=CCN(C(=O)CN1CC(=O)[N-]C1=O)[C@H](Cc1ccccc1)C(=O)OCC ZINC000474220743 489747824 /nfs/dbraw/zinc/74/78/24/489747824.db2.gz VQYBWOBVBRJLNH-OAHLLOKOSA-N -1 3 373.409 0.727 10 30 FCEEHM C[C@@H](CN1CCC(C)CC1)NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1 ZINC000528048646 490773191 /nfs/dbraw/zinc/77/31/91/490773191.db2.gz UBDXSXGVONWDQL-ZDUSSCGKSA-N -1 3 374.445 0.507 10 30 FCEEHM C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cc(=O)[n-]c(N(C)C)n1 ZINC000559009500 491451218 /nfs/dbraw/zinc/45/12/18/491451218.db2.gz SNIUDXAOQHTFLX-LLVKDONJSA-N -1 3 368.401 0.261 10 30 FCEEHM CN(CC#N)S(=O)(=O)c1cccc(S(=O)(=O)[N-]CC(C)(F)F)c1 ZINC000578083293 491669568 /nfs/dbraw/zinc/66/95/68/491669568.db2.gz SVPXBKLRMXPKCA-UHFFFAOYSA-N -1 3 367.399 0.764 10 30 FCEEHM N#C[C@@H]1CN(S(=O)(=O)[N-]C2(c3noc(C(F)F)n3)CCC2)CCO1 ZINC000589924234 491767288 /nfs/dbraw/zinc/76/72/88/491767288.db2.gz JLUNSVYBPPCJCI-MRVPVSSYSA-N -1 3 363.346 0.445 10 30 FCEEHM CCO[C@H]1C[C@H](NS(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)C1 ZINC000595959740 491965822 /nfs/dbraw/zinc/96/58/22/491965822.db2.gz PNJSYQPMRGLGNQ-HAQNSBGRSA-N -1 3 373.456 0.334 10 30 FCEEHM CN1C2(CCC2)COC[C@]1(CO)C[N-]S(=O)(=O)CC1(C#N)CCCC1 ZINC000599386751 492166527 /nfs/dbraw/zinc/16/65/27/492166527.db2.gz GFKYZVSFJCTYAN-QGZVFWFLSA-N -1 3 371.503 0.606 10 30 FCEEHM COC(=O)[C@]1([N-]S(=O)(=O)N2CCO[C@@H](C#N)C2)CCCC(C)(C)C1 ZINC000599412265 492170370 /nfs/dbraw/zinc/17/03/70/492170370.db2.gz JKJWZOFORNQMJI-WFASDCNBSA-N -1 3 359.448 0.557 10 30 FCEEHM CN1CCOC[C@H]1C[N-]S(=O)(=O)c1cccc(Br)c1C#N ZINC000599453688 492174494 /nfs/dbraw/zinc/17/44/94/492174494.db2.gz YEMHJFQEDROCQK-SNVBAGLBSA-N -1 3 374.260 0.930 10 30 FCEEHM CN1CCOC[C@@H]1C[N-]S(=O)(=O)c1cc(Br)ccc1C#N ZINC000599452992 492174565 /nfs/dbraw/zinc/17/45/65/492174565.db2.gz DVEIXTMFZSSREK-LBPRGKRZSA-N -1 3 374.260 0.930 10 30 FCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](CC)C(=O)OC)ccc1F ZINC000267878403 526667815 /nfs/dbraw/zinc/66/78/15/526667815.db2.gz WABMPGPLIGMYJZ-LBPRGKRZSA-N -1 3 358.391 0.971 10 30 FCEEHM C#CCCNC(=O)C(=O)Nc1ccc([N-]S(=O)(=O)CC)c(OC)c1 ZINC000265719599 526731661 /nfs/dbraw/zinc/73/16/61/526731661.db2.gz YNXSDVUDZLTLSJ-UHFFFAOYSA-N -1 3 353.400 0.535 10 30 FCEEHM C#CCCNS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000264997991 526737024 /nfs/dbraw/zinc/73/70/24/526737024.db2.gz YSUVAJDQSROSAK-OAHLLOKOSA-N -1 3 351.384 0.051 10 30 FCEEHM CCOC(=O)[C@@H](CCC(C)(C)C)[N-]S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000409493606 527779689 /nfs/dbraw/zinc/77/96/89/527779689.db2.gz KHUXBXNRLMMIKX-CHWSQXEVSA-N -1 3 361.464 0.803 10 30 FCEEHM N#Cc1sccc1S(=O)(=O)[N-]CCS(=O)(=O)NCC1CCC1 ZINC000593540998 546712298 /nfs/dbraw/zinc/71/22/98/546712298.db2.gz GIVSCFCGBGATCO-UHFFFAOYSA-N -1 3 363.486 0.618 10 30 FCEEHM CC(C)(C#N)c1ccc(S(=O)(=O)N2CCN3C(=O)[N-]C(=O)[C@H]3C2)cc1 ZINC000593571400 546717823 /nfs/dbraw/zinc/71/78/23/546717823.db2.gz HNKQCBMACXUBQR-CYBMUJFWSA-N -1 3 362.411 0.412 10 30 FCEEHM CN1C(=O)N[C@]2(CCC[C@H]2C[N-]S(=O)(=O)c2ccsc2C#N)C1=O ZINC000593555545 546974253 /nfs/dbraw/zinc/97/42/53/546974253.db2.gz CJFDKYKHCUOSSR-XPTSAGLGSA-N -1 3 368.440 0.619 10 30 FCEEHM N#Cc1sccc1S(=O)(=O)[N-]C1CCC2(CC1)NC(=O)NC2=O ZINC000593594959 546979928 /nfs/dbraw/zinc/97/99/28/546979928.db2.gz IWPGGGDXMDIDBR-UHFFFAOYSA-N -1 3 354.413 0.419 10 30 FCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCC[S@](=O)CC)ccc1F ZINC000733964905 666945483 /nfs/dbraw/zinc/94/54/83/666945483.db2.gz VVAXTWNENONDTD-JOCHJYFZSA-N -1 3 362.448 0.788 10 30 FCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCC[S@@](=O)CC)ccc1F ZINC000733964906 666945510 /nfs/dbraw/zinc/94/55/10/666945510.db2.gz VVAXTWNENONDTD-QFIPXVFZSA-N -1 3 362.448 0.788 10 30 FCEEHM C[C@H](CC(=O)N[C@H](C)[C@H](C)CO)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000757090359 667697284 /nfs/dbraw/zinc/69/72/84/667697284.db2.gz YGJYTHILQQLTOX-IJLUTSLNSA-N -1 3 353.444 0.637 10 30 FCEEHM C[C@H](CC(=O)NCC1(C)COC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742669475 668040440 /nfs/dbraw/zinc/04/04/40/668040440.db2.gz NSWQNHCXDZPLEA-LLVKDONJSA-N -1 3 351.428 0.656 10 30 FCEEHM C[C@H](CC(=O)NC[C@@H]1CCC[C@H]1O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000742778872 668041911 /nfs/dbraw/zinc/04/19/11/668041911.db2.gz YYVQDZVYGOHNQD-MBNYWOFBSA-N -1 3 365.455 0.781 10 30 FCEEHM COCCC1CN(C(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC000819569600 669015744 /nfs/dbraw/zinc/01/57/44/669015744.db2.gz NSEZNIFLXUAABD-GFCCVEGCSA-N -1 3 365.455 0.999 10 30 FCEEHM CC#CCC[N-]S(=O)(=O)c1cnn(C)c1I ZINC000867066244 669762551 /nfs/dbraw/zinc/76/25/51/669762551.db2.gz JEZXRYIYPCCSTO-UHFFFAOYSA-N -1 3 353.185 0.716 10 30 FCEEHM O=C(N[C@H]1CCN([O-])C1=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000816696782 669972550 /nfs/dbraw/zinc/97/25/50/669972550.db2.gz HVJJANBUSSOPJB-JSGCOSHPSA-N -1 3 367.427 0.194 10 30 FCEEHM O=C(CNC(=O)c1ccc(Br)cc1)N[C@H]1CCN([O-])C1=O ZINC000816696426 669972641 /nfs/dbraw/zinc/97/26/41/669972641.db2.gz YDSLHRIURHQXML-JTQLQIEISA-N -1 3 356.176 0.285 10 30 FCEEHM COC[C@@H]1CCN1C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000817806523 670035252 /nfs/dbraw/zinc/03/52/52/670035252.db2.gz AIAIAEOIKNTSHY-RYUDHWBXSA-N -1 3 351.428 0.751 10 30 FCEEHM C#C[C@@H]([N-]S(=O)(=O)c1cnn(C)c1I)C(C)C ZINC000867224779 670091118 /nfs/dbraw/zinc/09/11/18/670091118.db2.gz TXTSNLDRFCPNTH-MRVPVSSYSA-N -1 3 367.212 0.961 10 30 FCEEHM CCN(C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)[C@H]1CCCOC1 ZINC000844857511 670950213 /nfs/dbraw/zinc/95/02/13/670950213.db2.gz YTVNHANZJHTOAT-LBPRGKRZSA-N -1 3 351.428 0.753 10 30 FCEEHM C=C[C@H](C)O[N-]C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000846545975 671126203 /nfs/dbraw/zinc/12/62/03/671126203.db2.gz RBWHTVZQCYIXPS-REWJHTLYSA-N -1 3 358.460 0.718 10 30 FCEEHM O=C(N[C@H]1CCCN([O-])C1=O)[C@H]1CCN(c2ccc(F)c(F)c2)C1=O ZINC000848138877 671253680 /nfs/dbraw/zinc/25/36/80/671253680.db2.gz PWLHMCVKUGNECS-MFKMUULPSA-N -1 3 353.325 0.814 10 30 FCEEHM Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CCCN([O-])C2=O)cc1 ZINC000848138725 671253832 /nfs/dbraw/zinc/25/38/32/671253832.db2.gz SXOAPFRBXHNOOO-ZDUSSCGKSA-N -1 3 355.416 0.160 10 30 FCEEHM C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)C[C@H](OC)[C@H]2CCOC2)c1 ZINC000849371996 671330029 /nfs/dbraw/zinc/33/00/29/671330029.db2.gz ZAAFAMQYOAPTKF-HOCLYGCPSA-N -1 3 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C#CCO[C@@H](C)C(=O)N[C@@H]1CC[C@H](CNC(=O)c2c(C)nc[n-]c2=O)C1 ZINC001515134167 1265440900 /nfs/dbraw/zinc/44/09/00/1265440900.db2.gz SKQJQMPQLQYGJH-MELADBBJSA-N -1 3 360.414 0.544 10 30 FCEEHM C#CCNC(=O)CC(=O)N1CC[C@@H]2CN(C(=O)c3ccccc3[O-])C[C@@H]2C1 ZINC001520140674 1265856674 /nfs/dbraw/zinc/85/66/74/1265856674.db2.gz FUWDMSRXLXIPER-CABCVRRESA-N -1 3 369.421 0.452 10 30 FCEEHM C#CCOCCC(=O)N1CC[C@@H]2CN(C(=O)c3cnc[n-]c3=O)C[C@@H]2C1 ZINC001520248662 1265887976 /nfs/dbraw/zinc/88/79/76/1265887976.db2.gz INJGCYHSSFWDOF-KGLIPLIRSA-N -1 3 358.398 0.143 10 30 FCEEHM C[C@]1(C#N)CCN(C(=O)C(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)C1 ZINC001261608427 1260164783 /nfs/dbraw/zinc/16/47/83/1260164783.db2.gz KXNABEZPOWQHGC-LJQANCHMSA-N -1 3 370.409 0.439 10 30 FCEEHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(C2CN(C)C2)CC1 ZINC001522086854 1266334698 /nfs/dbraw/zinc/33/46/98/1266334698.db2.gz JJVMZSUYADJCJD-UHFFFAOYSA-N -1 3 357.458 0.667 10 30 FCEEHM CC[C@@H]1[C@@H](NC(=O)[C@@H](C)C#N)CCN1C(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC001282278635 1261401512 /nfs/dbraw/zinc/40/15/12/1261401512.db2.gz PBJMQFNOKMCASI-NZVBXONLSA-N -1 3 368.393 0.839 10 30 FCEEHM CC[C@@H]1[C@@H](NC(=O)[C@H](C)C#N)CCN1C(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC001282278636 1261401522 /nfs/dbraw/zinc/40/15/22/1261401522.db2.gz PBJMQFNOKMCASI-WKPIXPDZSA-N -1 3 368.393 0.839 10 30 FCEEHM C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)CNC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC001285782791 1261877996 /nfs/dbraw/zinc/87/79/96/1261877996.db2.gz GPXILJNILXAPNE-ZBINZKHDSA-N -1 3 362.430 0.554 10 30 FCEEHM C=CCC[C@H](C(=O)N1C[C@@H](NC(=O)c2cn[n-]n2)[C@@H](O)C1)c1ccccc1 ZINC001289673002 1262299140 /nfs/dbraw/zinc/29/91/40/1262299140.db2.gz AHWMMBDHSMANTC-UAGQMJEPSA-N -1 3 369.425 0.856 10 30 FCEEHM C=CCOCC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)CCc1c(C)nc[n-]c1=O)C2 ZINC001291926276 1262613956 /nfs/dbraw/zinc/61/39/56/1262613956.db2.gz HXHMZXSCPFGFTG-KBMXLJTQSA-N -1 3 374.441 0.874 10 30 FCEEHM C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](NC(=O)c1cnc[n-]c1=O)C1CC1 ZINC001294891733 1262748957 /nfs/dbraw/zinc/74/89/57/1262748957.db2.gz JIKSUJAGDLDVBI-QEJZJMRPSA-N -1 3 360.414 0.788 10 30 FCEEHM CC(=O)Nc1ccc(N2C[C@@H](C(=O)N[C@H]3CCN([O-])C3=O)CC2=O)cc1 ZINC001298424008 1262925516 /nfs/dbraw/zinc/92/55/16/1262925516.db2.gz CKEOEYFWDYZSFP-FZMZJTMJSA-N -1 3 360.370 0.104 10 30 FCEEHM C=C[C@@H]1OCC[C@H]1C(=O)NCCC[C@H]1CCCN1Cc1nc(=O)n(C)[n-]1 ZINC001317433412 1263510960 /nfs/dbraw/zinc/51/09/60/1263510960.db2.gz DLZLXQDKXUCHRF-ZNMIVQPWSA-N -1 3 363.462 0.560 10 30 FCEEHM C=C(C)CCC(=O)N1C[C@@H](O)[C@H](NC(=O)Cc2c(C)nc(C)[n-]c2=O)C1 ZINC001512951110 1264763525 /nfs/dbraw/zinc/76/35/25/1264763525.db2.gz AUDQGWUXEDFINP-HUUCEWRRSA-N -1 3 362.430 0.386 10 30 FCEEHM C=CCn1c(CCc2nnn[n-]2)nnc1N1CCO[C@]2(CCSC2)C1 ZINC001342036670 1269316343 /nfs/dbraw/zinc/31/63/43/1269316343.db2.gz KIPRWJMHSFNELH-OAHLLOKOSA-N -1 3 362.463 0.475 10 30 FCEEHM C=CCn1c(CCc2nn[n-]n2)nnc1N1CCO[C@]2(CCSC2)C1 ZINC001342036670 1269316355 /nfs/dbraw/zinc/31/63/55/1269316355.db2.gz KIPRWJMHSFNELH-OAHLLOKOSA-N -1 3 362.463 0.475 10 30 FCEEHM Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCCN([O-])C1=O ZINC001569675837 1269796413 /nfs/dbraw/zinc/79/64/13/1269796413.db2.gz KRPXTWSCAGMNES-CYBMUJFWSA-N -1 3 355.416 0.355 10 30 FCEEHM C#CCOCCC(=O)N1CC[C@H]2CN(C(=O)c3c(C)nc[n-]c3=O)C[C@H]21 ZINC001572777375 1270129576 /nfs/dbraw/zinc/12/95/76/1270129576.db2.gz BVUBEYQBZWWBAK-UONOGXRCSA-N -1 3 358.398 0.203 10 30 FCEEHM C=C[C@@H]1OCC[C@H]1C(=O)NCc1nc(CNC(=O)COCC)cc(=O)[n-]1 ZINC001344652061 1270217033 /nfs/dbraw/zinc/21/70/33/1270217033.db2.gz WNUCOIVLTQKADA-OLZOCXBDSA-N -1 3 364.402 0.042 10 30 FCEEHM Cc1nc[n-]c(=O)c1C(=O)N[C@@H]1CC[C@H](CNC(=O)CSCC#N)C1 ZINC001573160690 1270620668 /nfs/dbraw/zinc/62/06/68/1270620668.db2.gz RRMGGTQGMXDVJR-NWDGAFQWSA-N -1 3 363.443 0.762 10 30 FCEEHM C[C@@H]1CN(C(=O)c2cnc[n-]c2=O)C[C@H]1CCNC(=O)CSCC#N ZINC001573945139 1270951801 /nfs/dbraw/zinc/95/18/01/1270951801.db2.gz XGRFAPTUIJEQKI-VXGBXAGGSA-N -1 3 363.443 0.653 10 30 FCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@](C)(CC)C(N)=O)ccc1F ZINC001636216213 1282471902 /nfs/dbraw/zinc/47/19/02/1282471902.db2.gz GDBYFVPSBWHBDS-OAHLLOKOSA-N -1 3 357.407 0.674 10 30 FCEEHM N#CCS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2CCCN([O-])C2=O)c1 ZINC001637667531 1282613102 /nfs/dbraw/zinc/61/31/02/1282613102.db2.gz HIAYBFARAXSGAG-GFCCVEGCSA-N -1 3 355.347 0.233 10 30 FCEEHM C=C(C)C[C@@H](NC(=O)C[N-]S(=O)(=O)c1c(C)noc1C)C(=O)OCC ZINC001639017301 1282741085 /nfs/dbraw/zinc/74/10/85/1282741085.db2.gz MORXJSWTXBRDPN-GFCCVEGCSA-N -1 3 373.431 0.584 10 30 FCEEHM COc1cccc(/C=C(/C(=O)N[C@@H]2CCN([O-])C2=O)n2nnnc2C)c1 ZINC001641379286 1282945856 /nfs/dbraw/zinc/94/58/56/1282945856.db2.gz UHLGQXSVUWEUKW-CKXDQPNJSA-N -1 3 358.358 0.095 10 30 FCEEHM C=C(C)CCC(=O)N1C[C@@H](O)[C@H](NC(=O)c2ccc3c(c2)C(=O)[N-]C3=O)C1 ZINC001719119745 1287778079 /nfs/dbraw/zinc/77/80/79/1287778079.db2.gz WETOZDIVNJXZNC-HUUCEWRRSA-N -1 3 371.393 0.228 10 30 FCEEHM C=CCCO[C@@H](C)C(=O)N1C[C@@H](CNC(=O)c2cnc[n-]c2=O)[C@H](C)C1 ZINC001702802701 1285888278 /nfs/dbraw/zinc/88/82/78/1285888278.db2.gz ZEQQAJDLCYIJDW-HZSPNIEDSA-N -1 3 362.430 0.988 10 30 FCEEHM C[C@H](C#N)C(=O)N[C@@H]1CC[C@H](CNC(=O)c2ccc3c(c2)C(=O)[N-]C3=O)C1 ZINC001719463618 1288129198 /nfs/dbraw/zinc/12/91/98/1288129198.db2.gz WGYIMQFVYLLWSS-NTZNESFSSA-N -1 3 368.393 0.745 10 30 FCEEHM C#CCO[C@H](C)C(=O)N1CC[C@@H](C)C[C@H]1CNC(=O)c1cnc[n-]c1=O ZINC001736156241 1289178620 /nfs/dbraw/zinc/17/86/20/1289178620.db2.gz KCJHVLIYURTIDC-MCIONIFRSA-N -1 3 360.414 0.577 10 30 FCEEHM O=C(C#CC1CC1)NCc1cc(=O)[n-]c(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)n1 ZINC001736172154 1289188004 /nfs/dbraw/zinc/18/80/04/1289188004.db2.gz MVCBSJRSJDXYOT-KFWWJZLASA-N -1 3 370.409 0.396 10 30 FCEEHM C[C@H](C#N)C(=O)NC[C@@H]1CN(C(=O)c2ccc3c(c2)C(=O)[N-]C3=O)C[C@H]1C ZINC001736383492 1289298795 /nfs/dbraw/zinc/29/87/95/1289298795.db2.gz VVKVVLFNPOZLKR-NQBHXWOUSA-N -1 3 368.393 0.554 10 30 FCEEHM C=C[C@@H]1OCC[C@H]1C(=O)N(C)CCNC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC001737730762 1289577809 /nfs/dbraw/zinc/57/78/09/1289577809.db2.gz YWMMPOCGDZROLE-HIFRSBDPSA-N -1 3 362.430 0.507 10 30 FCEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cnn(C)c(=O)c2)ccc1F ZINC001611131785 1289630558 /nfs/dbraw/zinc/63/05/58/1289630558.db2.gz PWBBOCHLNMARGQ-UHFFFAOYSA-N -1 3 366.374 0.636 10 30 FCEEHM COCCN(CCC#N)C(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1[O-] ZINC001611509359 1289655080 /nfs/dbraw/zinc/65/50/80/1289655080.db2.gz QIBOTUGKVLQQTQ-UHFFFAOYSA-N -1 3 360.345 0.876 10 30 FCEEHM COCCN(CCC#N)C(=O)c1nn(-c2ccc(F)cc2)c([O-])cc1=O ZINC001611509359 1289655089 /nfs/dbraw/zinc/65/50/89/1289655089.db2.gz QIBOTUGKVLQQTQ-UHFFFAOYSA-N -1 3 360.345 0.876 10 30 FCEEHM N#Cc1csc(Cn2cc(I)c(=O)[n-]c2=O)n1 ZINC001613789262 1289720183 /nfs/dbraw/zinc/72/01/83/1289720183.db2.gz NVSJSGRIDJHFAM-UHFFFAOYSA-N -1 3 360.136 0.930 10 30 FCEEHM N#Cc1ccc(S(=O)(=O)CCN2CCC(Cc3nnn[n-]3)CC2)cc1 ZINC001620548858 1289999279 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