smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cn(C2CC2)nn1 ZINC000600824617 362072146 /nfs/dbraw/zinc/07/21/46/362072146.db2.gz ITUJXNCJYBQSEJ-UHFFFAOYSA-N 0 2 283.295 0.759 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CCCN1CC(F)(F)F ZINC000601638405 362335956 /nfs/dbraw/zinc/33/59/56/362335956.db2.gz HIYWXHFQHOTNDP-QMMMGPOBSA-N 0 2 287.245 0.668 20 30 CCEDLN CC(C)c1cc(C(=O)N=c2[nH][nH]cc2C#N)nn1C ZINC000601639331 362336160 /nfs/dbraw/zinc/33/61/60/362336160.db2.gz OLQMFVOLOYHRBJ-UHFFFAOYSA-N 0 2 258.285 0.812 20 30 CCEDLN Cc1[nH]nc(C(=O)N2CCN(CCC#N)CC2)c1O ZINC000602205270 362557184 /nfs/dbraw/zinc/55/71/84/362557184.db2.gz BWLCVGSZTQZNQO-UHFFFAOYSA-N 0 2 263.301 0.095 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2nncs2)cc1C#N ZINC000310837915 137073193 /nfs/dbraw/zinc/07/31/93/137073193.db2.gz HDEHKCBFPNPVEX-UHFFFAOYSA-N 0 2 281.322 0.914 20 30 CCEDLN Cc1cc(NS(=O)(=O)c2cncc(C#N)c2)n(C)n1 ZINC000312125353 137076632 /nfs/dbraw/zinc/07/66/32/137076632.db2.gz YWZAKSAEYGNXCA-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN C[C@@H]1CN(C(=O)N=c2cccn[nH]2)C[C@H](C)N1CC#N ZINC000602883915 362863486 /nfs/dbraw/zinc/86/34/86/362863486.db2.gz SDHJPCYEKFBUOK-PHIMTYICSA-N 0 2 274.328 0.349 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc(NC(=O)C2CC2)cc1 ZINC000050223396 348470666 /nfs/dbraw/zinc/47/06/66/348470666.db2.gz WOXQGSAFSMFOGI-UHFFFAOYSA-N 0 2 286.291 0.826 20 30 CCEDLN C[C@H](NC(=O)c1ccoc1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000052557370 348511730 /nfs/dbraw/zinc/51/17/30/348511730.db2.gz CFWYBEIHKRRVQT-ZETCQYMHSA-N 0 2 298.262 0.503 20 30 CCEDLN C#CCN(CC#C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000074226571 348981358 /nfs/dbraw/zinc/98/13/58/348981358.db2.gz OXNSVNBVCPAVGQ-UHFFFAOYSA-N 0 2 296.286 0.041 20 30 CCEDLN Cc1nc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)ccc1C#N ZINC000073758870 348961331 /nfs/dbraw/zinc/96/13/31/348961331.db2.gz AZOJHXWJLSXNHL-UHFFFAOYSA-N 0 2 277.247 0.980 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@]2(C)CCOC2)cc1C#N ZINC000127824784 350178311 /nfs/dbraw/zinc/17/83/11/350178311.db2.gz PRRBQNNNKCAZPQ-CYBMUJFWSA-N 0 2 293.348 0.877 20 30 CCEDLN Cc1[nH]ncc1CNS(=O)(=O)c1ccc(C#N)nc1 ZINC000122051827 187012004 /nfs/dbraw/zinc/01/20/04/187012004.db2.gz AEULBNUXZNSDNR-UHFFFAOYSA-N 0 2 277.309 0.463 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2C[C@]23CCOC3)[nH]c1C#N ZINC000368128954 137942739 /nfs/dbraw/zinc/94/27/39/137942739.db2.gz LNGPOILKELZPGN-MADCSZMMSA-N 0 2 257.253 0.518 20 30 CCEDLN N#CCn1c(C(=O)NCc2n[nH]c(=O)[nH]2)cc2ccccc21 ZINC000610494338 363568164 /nfs/dbraw/zinc/56/81/64/363568164.db2.gz ADUCFDFLMYMBLF-UHFFFAOYSA-N 0 2 296.290 0.919 20 30 CCEDLN CC#CC[C@H](CO)Nc1nc(C(=O)OCC)cs1 ZINC000591998691 359724375 /nfs/dbraw/zinc/72/43/75/359724375.db2.gz HUMCLLQQMPODNQ-SECBINFHSA-N 0 2 268.338 0.928 20 30 CCEDLN C[C@]1(C#N)CCN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C1 ZINC000598412935 361407134 /nfs/dbraw/zinc/40/71/34/361407134.db2.gz QAOKEXYPCWFWPF-CQSZACIVSA-N 0 2 299.290 0.812 20 30 CCEDLN N#Cc1nc(NC(=O)Cn2cc(C3CC3)cn2)[nH]c1C#N ZINC000598660662 361475219 /nfs/dbraw/zinc/47/52/19/361475219.db2.gz BSGHWKLGIRXUCN-UHFFFAOYSA-N 0 2 281.279 0.866 20 30 CCEDLN CC(=O)N[C@@H](CCC(C)C)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000598702524 361491383 /nfs/dbraw/zinc/49/13/83/361491383.db2.gz ZRNDJVQJCKQOQF-LBPRGKRZSA-N 0 2 291.355 0.891 20 30 CCEDLN CO[C@@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)[C@H]1CCOC1 ZINC000598733804 361500906 /nfs/dbraw/zinc/50/09/06/361500906.db2.gz FIOZFLCQDYUTLI-JOYOIKCWSA-N 0 2 290.323 0.571 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@@]2(C#N)CCSC2)s1 ZINC000612737436 364002854 /nfs/dbraw/zinc/00/28/54/364002854.db2.gz GMWWCTGAMQLJRL-SNVBAGLBSA-N 0 2 283.382 0.060 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CCC[C@@](C)(C#N)C2)s1 ZINC000612758424 364008099 /nfs/dbraw/zinc/00/80/99/364008099.db2.gz CRXBKCIKJCLCOJ-LBPRGKRZSA-N 0 2 279.369 0.696 20 30 CCEDLN C[C@]1(O)CCN(C([O-])=[NH+][C@@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000329641304 389181487 /nfs/dbraw/zinc/18/14/87/389181487.db2.gz XQWWNLBOUKBMOP-RNCFNFMXSA-N 0 2 264.329 0.638 20 30 CCEDLN C[C@]1(O)CCN(C([O-])=[NH+][C@@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000329641304 389181490 /nfs/dbraw/zinc/18/14/90/389181490.db2.gz XQWWNLBOUKBMOP-RNCFNFMXSA-N 0 2 264.329 0.638 20 30 CCEDLN C[C@@H]1C[C@H](C(=O)NS(=O)(=O)c2cncc(C#N)c2)CO1 ZINC000408489604 389367860 /nfs/dbraw/zinc/36/78/60/389367860.db2.gz UPHCBLOQRKRGQR-SCZZXKLOSA-N 0 2 295.320 0.183 20 30 CCEDLN CNC(=O)c1cccc(C(=O)N=c2[nH][nH]c(C)c2C#N)c1 ZINC000431692095 389864622 /nfs/dbraw/zinc/86/46/22/389864622.db2.gz NSQCBATUXAJABT-UHFFFAOYSA-N 0 2 283.291 0.624 20 30 CCEDLN C[C@@H](Sc1n[n-]c(=[NH2+])n1C)C(=O)N(C)CCC#N ZINC000563820508 390494417 /nfs/dbraw/zinc/49/44/17/390494417.db2.gz WJMAQDOZJYTRER-SSDOTTSWSA-N 0 2 268.346 0.080 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000646310080 390663160 /nfs/dbraw/zinc/66/31/60/390663160.db2.gz ROEQYKQPGJGNNT-NSHDSACASA-N 0 2 274.324 0.672 20 30 CCEDLN N#CCC1(CNC(=O)N=c2nc3n([nH]2)CCCC3)CC1 ZINC000570020922 390717173 /nfs/dbraw/zinc/71/71/73/390717173.db2.gz GUMOEDVRPHITTF-UHFFFAOYSA-N 0 2 274.328 0.852 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2nc(C)c(C)nc2C)c1C#N ZINC000357265994 144076182 /nfs/dbraw/zinc/07/61/82/144076182.db2.gz XTEKGBZCLRKUJG-UHFFFAOYSA-N 0 2 270.296 0.979 20 30 CCEDLN C=C(C)[C@@H](CC(=O)N=c1ccc(C(=O)NC)n[nH]1)OCC ZINC000650818093 397766096 /nfs/dbraw/zinc/76/60/96/397766096.db2.gz WZDQJGXUOZTTQR-LLVKDONJSA-N 0 2 292.339 0.568 20 30 CCEDLN Cc1c(NS(=O)(=O)CCC(C)(C)C#N)nnn1C ZINC000563222336 327980377 /nfs/dbraw/zinc/98/03/77/327980377.db2.gz LYQAYLWSKYIYEM-UHFFFAOYSA-N 0 2 271.346 0.805 20 30 CCEDLN CC/N=C1/S[C@H](CC(=O)NC2CC2)C(=O)N1CC ZINC000298335570 328295830 /nfs/dbraw/zinc/29/58/30/328295830.db2.gz ZXRZWUDDVMQINL-TWLKNAOBSA-N 0 2 269.370 0.995 20 30 CCEDLN C=CC(C)(C)CNC(=O)Cc1n[nH]c(=NC)s1 ZINC000456117797 331184642 /nfs/dbraw/zinc/18/46/42/331184642.db2.gz PIQGGCZBUHAWLK-UHFFFAOYSA-N 0 2 254.359 0.873 20 30 CCEDLN C#C[C@@H]1COCCN1CC(=O)NOCc1ccccc1 ZINC000491791656 332352582 /nfs/dbraw/zinc/35/25/82/332352582.db2.gz ALWSJKDJEALSSV-CQSZACIVSA-N 0 2 274.320 0.568 20 30 CCEDLN Cc1cc(C(=O)NC[C@H](C)C#N)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000525194596 333403103 /nfs/dbraw/zinc/40/31/03/333403103.db2.gz MHCCQFSOPYJAFP-ZCFIWIBFSA-N 0 2 287.279 0.634 20 30 CCEDLN Cc1[nH]ncc1CNS(=O)(=O)CC1(C#N)CC1 ZINC000553777306 334398392 /nfs/dbraw/zinc/39/83/92/334398392.db2.gz NQHUUAITUFELBX-UHFFFAOYSA-N 0 2 254.315 0.441 20 30 CCEDLN N#Cc1c2c(cnc1NCCCc1n[nH]c(=O)[nH]1)CCC2 ZINC000425236237 534767666 /nfs/dbraw/zinc/76/76/66/534767666.db2.gz PPGYNNLZOMMYHC-UHFFFAOYSA-N 0 2 284.323 0.732 20 30 CCEDLN CO[C@H](C)c1nsc(NCCn2cnc(C#N)n2)n1 ZINC000343535161 536497572 /nfs/dbraw/zinc/49/75/72/536497572.db2.gz YKCYCMNTPMNCKQ-SSDOTTSWSA-N 0 2 279.329 0.243 20 30 CCEDLN Cc1nnc(NN=Cc2c(Cl)cnn2C)[nH]c1=O ZINC000780197612 581222087 /nfs/dbraw/zinc/22/20/87/581222087.db2.gz NKHOTYLFPXMQDV-UHFFFAOYSA-N 0 2 267.680 0.719 20 30 CCEDLN C=CCNC(=O)NC(=O)C[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494330 581361670 /nfs/dbraw/zinc/36/16/70/581361670.db2.gz AMZLAOOXHHZEIH-AOOOYVTPSA-N 0 2 298.343 0.071 20 30 CCEDLN C=CCNC(=O)NC(=O)C[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494330 581361672 /nfs/dbraw/zinc/36/16/72/581361672.db2.gz AMZLAOOXHHZEIH-AOOOYVTPSA-N 0 2 298.343 0.071 20 30 CCEDLN Cc1nnc(NN=Cc2cn(-c3ccccc3)nn2)[nH]c1=O ZINC000755523998 581644015 /nfs/dbraw/zinc/64/40/15/581644015.db2.gz KIFIMVFTTYHBLM-UHFFFAOYSA-N 0 2 296.294 0.912 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736095102 581702207 /nfs/dbraw/zinc/70/22/07/581702207.db2.gz IWAMYVDOHUVGEQ-VXGBXAGGSA-N 0 2 284.356 0.585 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736095102 581702210 /nfs/dbraw/zinc/70/22/10/581702210.db2.gz IWAMYVDOHUVGEQ-VXGBXAGGSA-N 0 2 284.356 0.585 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-])C1CC1 ZINC000736203673 581715227 /nfs/dbraw/zinc/71/52/27/581715227.db2.gz VNXRWJMXLTWCPX-MFKMUULPSA-N 0 2 265.313 0.344 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-])C1CC1 ZINC000736203673 581715229 /nfs/dbraw/zinc/71/52/29/581715229.db2.gz VNXRWJMXLTWCPX-MFKMUULPSA-N 0 2 265.313 0.344 20 30 CCEDLN O=C(CC1S/C(=N/C2CC2)NC1=O)Nc1cnccn1 ZINC000730814444 581737367 /nfs/dbraw/zinc/73/73/67/581737367.db2.gz BNHDTEFPKXLRCQ-MRVPVSSYSA-N 0 2 291.336 0.555 20 30 CCEDLN O=C(C[C@H]1S/C(=N/C2CC2)NC1=O)Nc1cnccn1 ZINC000730814444 581737372 /nfs/dbraw/zinc/73/73/72/581737372.db2.gz BNHDTEFPKXLRCQ-MRVPVSSYSA-N 0 2 291.336 0.555 20 30 CCEDLN COCCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737815750 581771998 /nfs/dbraw/zinc/77/19/98/581771998.db2.gz VSKHMSFAJJQYOP-ZDUSSCGKSA-N 0 2 291.307 0.036 20 30 CCEDLN N#Cc1cc(C(=O)NCCc2n[nH]c(=S)o2)c[nH]1 ZINC000773107237 581908979 /nfs/dbraw/zinc/90/89/79/581908979.db2.gz RUFWNXHXCTWEEX-UHFFFAOYSA-N 0 2 263.282 0.531 20 30 CCEDLN N#Cc1cc(C(=O)NCCC2N=NC(=S)O2)c[nH]1 ZINC000773107237 581908982 /nfs/dbraw/zinc/90/89/82/581908982.db2.gz RUFWNXHXCTWEEX-UHFFFAOYSA-N 0 2 263.282 0.531 20 30 CCEDLN C=CCNc1ncc(C(=O)OCc2n[nH]c(=O)[nH]2)s1 ZINC000774971903 581985480 /nfs/dbraw/zinc/98/54/80/581985480.db2.gz PGCIIQNAKZEWDI-UHFFFAOYSA-N 0 2 281.297 0.922 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000737606861 581990327 /nfs/dbraw/zinc/99/03/27/581990327.db2.gz BZYQUDDMGZKJKN-BXUZGUMPSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000737606861 581990330 /nfs/dbraw/zinc/99/03/30/581990330.db2.gz BZYQUDDMGZKJKN-BXUZGUMPSA-N 0 2 281.356 0.980 20 30 CCEDLN N#Cc1ccc(OCC(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000774881537 582000693 /nfs/dbraw/zinc/00/06/93/582000693.db2.gz ABVIKAVAJXJABP-UHFFFAOYSA-N 0 2 274.236 0.504 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738605978 582065668 /nfs/dbraw/zinc/06/56/68/582065668.db2.gz ZBYNIVRLTDSXFV-GHMZBOCLSA-N 0 2 282.344 0.431 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738605978 582065671 /nfs/dbraw/zinc/06/56/71/582065671.db2.gz ZBYNIVRLTDSXFV-GHMZBOCLSA-N 0 2 282.344 0.431 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCCCn1cc[nH+]c1 ZINC000819834250 597628187 /nfs/dbraw/zinc/62/81/87/597628187.db2.gz MFGQPLBNWVQZIQ-GFCCVEGCSA-N 0 2 264.285 0.394 20 30 CCEDLN C#CC1(O)CN(C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000890524507 612958959 /nfs/dbraw/zinc/95/89/59/612958959.db2.gz PFUPRIIZQCJJKQ-UHFFFAOYSA-N 0 2 253.204 0.491 20 30 CCEDLN C#C[C@H](CO)NS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000867341087 613130946 /nfs/dbraw/zinc/13/09/46/613130946.db2.gz IBKPHKYMOKFULF-SSDOTTSWSA-N 0 2 290.728 0.478 20 30 CCEDLN C=C[C@@H](C)NC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000823491065 613442311 /nfs/dbraw/zinc/44/23/11/613442311.db2.gz QCHIPDDPRLWPHU-SNVBAGLBSA-N 0 2 270.333 0.156 20 30 CCEDLN C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(=C)Cl)CC1 ZINC000901059963 613450799 /nfs/dbraw/zinc/45/07/99/613450799.db2.gz UYOKSRJUMPMVQH-QMMMGPOBSA-N 0 2 278.761 0.621 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909717421 613584954 /nfs/dbraw/zinc/58/49/54/613584954.db2.gz ZNYDSEKXUMUFDU-WDEREUQCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCC[C@@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000909714439 613584961 /nfs/dbraw/zinc/58/49/61/613584961.db2.gz WUEYHMLZTZPURS-SNVBAGLBSA-N 0 2 251.286 0.498 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000909514392 613643260 /nfs/dbraw/zinc/64/32/60/613643260.db2.gz GIZKNWCMPHBNLW-SNVBAGLBSA-N 0 2 263.297 0.545 20 30 CCEDLN CCCCCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000842286028 614923988 /nfs/dbraw/zinc/92/39/88/614923988.db2.gz VASVLGZVJUULSZ-OPRDCNLKSA-N 0 2 267.285 0.667 20 30 CCEDLN CN(C(=O)C[C@@H]1SC(=N)NC1=O)[C@H]1CCC[C@@H]1C#N ZINC000870675043 615821930 /nfs/dbraw/zinc/82/19/30/615821930.db2.gz VQQNBHPDGYBHRI-VGMNWLOBSA-N 0 2 280.353 0.694 20 30 CCEDLN COCC(C)=CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000845491829 616386631 /nfs/dbraw/zinc/38/66/31/616386631.db2.gz RDHZJSHSKSFROZ-ABRRARGCSA-N 0 2 261.281 0.904 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)NCCc1cn(C)c[nH+]1 ZINC000313252423 625762466 /nfs/dbraw/zinc/76/24/66/625762466.db2.gz UEOYCZHHPLZJAV-UHFFFAOYSA-N 0 2 266.301 0.245 20 30 CCEDLN COCCNC(=O)C(C#N)=C(O)c1ccc(C)n1C ZINC000193422893 637736223 /nfs/dbraw/zinc/73/62/23/637736223.db2.gz RWCJSTYZSIJHGW-SNVBAGLBSA-N 0 2 263.297 0.419 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)c1ccc2[nH]nnc2c1 ZINC000816756648 641212152 /nfs/dbraw/zinc/21/21/52/641212152.db2.gz BLIXQZZNTDPCSX-VIFPVBQESA-N 0 2 275.268 0.068 20 30 CCEDLN Cc1nc2cccc(C(=O)N[C@@H]3CCCN(O)C3=O)c2[nH]1 ZINC000848132562 643600297 /nfs/dbraw/zinc/60/02/97/643600297.db2.gz NIUZTZGQOUMUHV-LLVKDONJSA-N 0 2 288.307 0.981 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCC1CC1 ZINC000122863248 645941321 /nfs/dbraw/zinc/94/13/21/645941321.db2.gz JMNLFDYAYHYTLH-JTQLQIEISA-N 0 2 261.281 0.738 20 30 CCEDLN O=[N+]([O-])c1ccc(O)c(/C=N\[C@@H]2CCS(=O)(=O)C2)c1 ZINC000035361720 648803027 /nfs/dbraw/zinc/80/30/27/648803027.db2.gz DBGWHLJEVHVTNJ-DKBJHAQFSA-N 0 2 284.293 0.906 20 30 CCEDLN CC[C@@H](C#CC(=O)OC)Oc1nc(C(=O)OC)c[nH]1 ZINC001230281654 805591073 /nfs/dbraw/zinc/59/10/73/805591073.db2.gz CMXYQSLHUUSJCO-QMMMGPOBSA-N 0 2 266.253 0.530 20 30 CCEDLN CC(C)C[C@@H]1C[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120856629 798949345 /nfs/dbraw/zinc/94/93/45/798949345.db2.gz GYLJIFRHQQZMPG-PSASIEDQSA-N 0 2 262.313 0.792 20 30 CCEDLN C#CC[NH+]1CCN(Cc2ccc(OCC(=O)[O-])cc2)CC1 ZINC001138926930 799769349 /nfs/dbraw/zinc/76/93/49/799769349.db2.gz VQIFSHLBDUKEDF-UHFFFAOYSA-N 0 2 288.347 0.901 20 30 CCEDLN N#CCN1CCCO[C@@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001149746479 800296132 /nfs/dbraw/zinc/29/61/32/800296132.db2.gz RQYQHLKUGYIGAT-IUCAKERBSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCN1CCCO[C@@H](CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001149746479 800296133 /nfs/dbraw/zinc/29/61/33/800296133.db2.gz RQYQHLKUGYIGAT-IUCAKERBSA-N 0 2 297.252 0.617 20 30 CCEDLN CN(C)S(=O)(=O)Nc1cc(C#N)c(F)cc1O ZINC001251093578 807662908 /nfs/dbraw/zinc/66/29/08/807662908.db2.gz BJOJADQWSCDQJN-UHFFFAOYSA-N 0 2 259.262 0.621 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(F)cc1 ZINC001251683370 807694585 /nfs/dbraw/zinc/69/45/85/807694585.db2.gz XKSRTOJIRRCMFB-SNVBAGLBSA-N 0 2 286.284 0.559 20 30 CCEDLN C=CCC[C@H](C)[NH+]1CC(O)(CNC(=O)[C@@H]2CCC[N@H+]2C)C1 ZINC001278848321 808329277 /nfs/dbraw/zinc/32/92/77/808329277.db2.gz FYLKHZMKKMLMRN-KBPBESRZSA-N 0 2 295.427 0.598 20 30 CCEDLN N#Cc1cccc(S(=O)(=O)Nc2c(O)nc[nH]c2=O)c1 ZINC001259118551 808732697 /nfs/dbraw/zinc/73/26/97/808732697.db2.gz KREWYXVGPSNMGM-UHFFFAOYSA-N 0 2 292.276 0.560 20 30 CCEDLN N#CCN[C@H]1CCCCCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC001088390874 814667862 /nfs/dbraw/zinc/66/78/62/814667862.db2.gz XSBOBVXQFJNZFR-LBPRGKRZSA-N 0 2 275.356 0.837 20 30 CCEDLN O=C(CCC(=O)C1=CC=C[CH]1)NCC[NH+]1CC2(COC2)C1 ZINC001184245984 844187883 /nfs/dbraw/zinc/18/78/83/844187883.db2.gz GQRSBUZFCXPDBN-UHFFFAOYSA-N 0 2 289.355 0.485 20 30 CCEDLN CC(C)(C)C#CC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001112837068 836935506 /nfs/dbraw/zinc/93/55/06/836935506.db2.gz PYILAYVAGQVARW-UHFFFAOYSA-N 0 2 291.355 0.204 20 30 CCEDLN N#CCc1cc(Nc2[nH]c(=O)nc3[nH]c(=O)[nH]c32)ccn1 ZINC001170220929 837260484 /nfs/dbraw/zinc/26/04/84/837260484.db2.gz YYSVDQDQDWXJOR-UHFFFAOYSA-N 0 2 283.251 0.342 20 30 CCEDLN N#C[C@H]1CNCCN1C(=O)c1ccc(F)c(F)c1O ZINC001192796341 845910969 /nfs/dbraw/zinc/91/09/69/845910969.db2.gz CWPXMZVKNUVMAZ-ZETCQYMHSA-N 0 2 267.235 0.608 20 30 CCEDLN COC(=O)c1ccc(NS(=O)(=O)[C@H](C)C#N)cn1 ZINC001193106039 845979863 /nfs/dbraw/zinc/97/98/63/845979863.db2.gz JQTNRFBUTYETGU-SSDOTTSWSA-N 0 2 269.282 0.522 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cc(F)ccc1CO ZINC001193150319 846007027 /nfs/dbraw/zinc/00/70/27/846007027.db2.gz WNBJOPVUDXEYSJ-SSDOTTSWSA-N 0 2 258.274 0.972 20 30 CCEDLN N#Cc1cccc(C(=O)Nc2oncc2C(N)=O)c1O ZINC001193643113 846135572 /nfs/dbraw/zinc/13/55/72/846135572.db2.gz WNFCWWLCPXMCRL-UHFFFAOYSA-N 0 2 272.220 0.603 20 30 CCEDLN Cc1ccc(O)c(C(=O)N=C(N)c2ccc(C(N)=O)cc2)n1 ZINC001195332525 846518964 /nfs/dbraw/zinc/51/89/64/846518964.db2.gz XNUKFNRWCVKQFC-UHFFFAOYSA-N 0 2 298.302 0.740 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(O)cc1 ZINC001195825050 846636488 /nfs/dbraw/zinc/63/64/88/846636488.db2.gz KWTFAYRKUWFHIM-SNVBAGLBSA-N 0 2 284.293 0.126 20 30 CCEDLN CCOC(=O)CS(=O)(=O)Nc1ccc(C#N)nc1C ZINC001195943189 846648291 /nfs/dbraw/zinc/64/82/91/846648291.db2.gz ZRNSMCAQGIDMIQ-UHFFFAOYSA-N 0 2 283.309 0.567 20 30 CCEDLN CC(C)C[C@@H](C#N)NS(=O)(=O)N=S(C)(C)=O ZINC000903102461 852138024 /nfs/dbraw/zinc/13/80/24/852138024.db2.gz NXOBEXLDZINYEU-QMMMGPOBSA-N 0 2 267.376 0.487 20 30 CCEDLN C=C(C)C[N@H+]1CC[C@H](NC(=O)CCc2[nH]cc[nH+]2)[C@H](O)C1 ZINC001099804006 854998441 /nfs/dbraw/zinc/99/84/41/854998441.db2.gz GNQFRKDORZKBSJ-QWHCGFSZSA-N 0 2 292.383 0.470 20 30 CCEDLN C=CCC(C)(C)C(=O)N[C@@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001481706803 893055721 /nfs/dbraw/zinc/05/57/21/893055721.db2.gz TXRKQONAXSXIAP-SNVBAGLBSA-N 0 2 293.371 0.803 20 30 CCEDLN C#CCCCC(=O)N[C@@]1(C)CC[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001484042249 896172166 /nfs/dbraw/zinc/17/21/66/896172166.db2.gz ORNZANXQBWWIPN-AWEZNQCLSA-N 0 2 291.355 0.394 20 30 CCEDLN C#CCCCC(=O)N[C@@]1(C)CC[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001484042249 896172173 /nfs/dbraw/zinc/17/21/73/896172173.db2.gz ORNZANXQBWWIPN-AWEZNQCLSA-N 0 2 291.355 0.394 20 30 CCEDLN C=CC(C)(C)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1n[nH]c(=O)[nH]1 ZINC001032562570 897750606 /nfs/dbraw/zinc/75/06/06/897750606.db2.gz XFZOJRAXRWMYRP-UWVGGRQHSA-N 0 2 291.355 0.508 20 30 CCEDLN C[C@@H](CNC(=O)C#CC1CC1)NC(=O)C(F)C(F)(F)F ZINC001284234096 905215168 /nfs/dbraw/zinc/21/51/68/905215168.db2.gz QSEKNMYZCRAONQ-OIBJUYFYSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@@H](CNC(=O)C#CC1CC1)NC(=O)[C@@H](F)C(F)(F)F ZINC001284234096 905215179 /nfs/dbraw/zinc/21/51/79/905215179.db2.gz QSEKNMYZCRAONQ-OIBJUYFYSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@@H]1CCCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337760412 921291921 /nfs/dbraw/zinc/29/19/21/921291921.db2.gz UJHFNEWPMNVCHT-PSASIEDQSA-N 0 2 262.313 0.936 20 30 CCEDLN C[C@@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)[C@@H]1C ZINC001337867439 921300378 /nfs/dbraw/zinc/30/03/78/921300378.db2.gz DYMGASARQHFZLX-RKDXNWHRSA-N 0 2 262.313 0.570 20 30 CCEDLN Cn1c(=O)[nH]c(NC2CC(F)(F)C2)c(C#N)c1=O ZINC001337957697 921325483 /nfs/dbraw/zinc/32/54/83/921325483.db2.gz JOMXKUKWMJDQIZ-UHFFFAOYSA-N 0 2 256.212 0.155 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc[n+]([O-])c1 ZINC001301522535 907969452 /nfs/dbraw/zinc/96/94/52/907969452.db2.gz WKKFDZFHVXGSGY-UHFFFAOYSA-N 0 2 270.248 0.853 20 30 CCEDLN C=C(C)C[N@H+]1CCO[C@@H](CNC(=O)C2([NH+](C)C)CCC2)C1 ZINC001319307851 910087093 /nfs/dbraw/zinc/08/70/93/910087093.db2.gz ILDNWWKDOUFMDA-AWEZNQCLSA-N 0 2 295.427 0.864 20 30 CCEDLN C#CCN(CC#C)c1nnc(-c2n[nH]c(Cl)n2)n1CC ZINC001340049964 921934276 /nfs/dbraw/zinc/93/42/76/921934276.db2.gz VZPATDLJZXLAGG-UHFFFAOYSA-N 0 2 289.730 0.809 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC(C)(F)F)c(C#N)c1=O ZINC001348195998 924614315 /nfs/dbraw/zinc/61/43/15/924614315.db2.gz RQAAGUFISXUZMQ-UHFFFAOYSA-N 0 2 258.228 0.402 20 30 CCEDLN C#CC[N@@H+](C)CCCNC(=O)NCc1cc[nH+]c(NC)c1 ZINC001351178099 925377732 /nfs/dbraw/zinc/37/77/32/925377732.db2.gz CNPDWLAYMPBNDK-UHFFFAOYSA-N 0 2 289.383 0.878 20 30 CCEDLN N#CC(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1ccccn1 ZINC001356131023 926348153 /nfs/dbraw/zinc/34/81/53/926348153.db2.gz IINKBJWAHTWNKS-GDPRMGEGSA-N 0 2 259.265 0.291 20 30 CCEDLN N#Cc1cc(NC(=O)NCc2n[nH]c(=O)[nH]2)c(F)cc1F ZINC001426140967 928772426 /nfs/dbraw/zinc/77/24/26/928772426.db2.gz AQMMWVXIGUQYRG-UHFFFAOYSA-N 0 2 294.221 0.982 20 30 CCEDLN Cn1c[nH+]cc1CCNC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC001594558473 955788064 /nfs/dbraw/zinc/78/80/64/955788064.db2.gz JQSJOBFNJYIUFG-LBPRGKRZSA-N 0 2 264.285 0.083 20 30 CCEDLN C=C(Cl)C[N@H+]1CCC[C@H](NC(=O)CNC(=O)[O-])[C@@H]1C ZINC001573338903 962883682 /nfs/dbraw/zinc/88/36/82/962883682.db2.gz KLPSOABMEDHVTJ-UWVGGRQHSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCC[C@H](NC(=O)CNC(=O)[O-])[C@@H]1C ZINC001573338903 962883687 /nfs/dbraw/zinc/88/36/87/962883687.db2.gz KLPSOABMEDHVTJ-UWVGGRQHSA-N 0 2 289.763 0.976 20 30 CCEDLN C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cc(C(=O)[O-])c(C)o1 ZINC001588479591 983520445 /nfs/dbraw/zinc/52/04/45/983520445.db2.gz UYGNJDBCTAZXDW-VIFPVBQESA-N 0 2 278.308 0.856 20 30 CCEDLN C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cc(C(=O)[O-])c(C)o1 ZINC001588479591 983520449 /nfs/dbraw/zinc/52/04/49/983520449.db2.gz UYGNJDBCTAZXDW-VIFPVBQESA-N 0 2 278.308 0.856 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@H](C)c1ncc(C(=O)[O-])s1 ZINC001588484223 983523345 /nfs/dbraw/zinc/52/33/45/983523345.db2.gz VCIGHZAJCWAGOA-SSDOTTSWSA-N 0 2 267.310 0.241 20 30 CCEDLN C=CC[C@@H]([NH2+]Cc1nnc2n1CCCC2)C(=O)[O-] ZINC001588748948 984063047 /nfs/dbraw/zinc/06/30/47/984063047.db2.gz BLFQGXQAPIRBPX-SECBINFHSA-N 0 2 250.302 0.733 20 30 CCEDLN C=CCCOCC(=O)N[C@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588810313 984266354 /nfs/dbraw/zinc/26/63/54/984266354.db2.gz IKANRHYZGVDIJJ-SNVBAGLBSA-N 0 2 267.285 0.045 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc2c(c1)CCO2 ZINC001588844528 984358446 /nfs/dbraw/zinc/35/84/46/984358446.db2.gz KQNBAMUQSLUMSS-CQSZACIVSA-N 0 2 290.319 0.639 20 30 CCEDLN C[C@H]1C[NH+](Cc2cc(C(=O)[O-])no2)C[C@H](C)N1CC#N ZINC001594534816 986144170 /nfs/dbraw/zinc/14/41/70/986144170.db2.gz KNFJWZTZEBNRMD-UWVGGRQHSA-N 0 2 278.312 0.791 20 30 CCEDLN C[N@H+]([C@@H](C(=O)[O-])c1ccc(C#N)cc1)[C@@H]1COC[C@H]1O ZINC001598103732 990476289 /nfs/dbraw/zinc/47/62/89/990476289.db2.gz RFUXYFIKZXEDJR-JHJVBQTASA-N 0 2 276.292 0.375 20 30 CCEDLN C[N@@H+]([C@@H](C(=O)[O-])c1ccc(C#N)cc1)[C@@H]1COC[C@H]1O ZINC001598103732 990476294 /nfs/dbraw/zinc/47/62/94/990476294.db2.gz RFUXYFIKZXEDJR-JHJVBQTASA-N 0 2 276.292 0.375 20 30 CCEDLN CNC(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000343815500 290626177 /nfs/dbraw/zinc/62/61/77/290626177.db2.gz AHIROOIHFSKADZ-UHFFFAOYSA-N 0 2 295.262 0.160 20 30 CCEDLN CN(C)S(=O)(=O)CCC(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710923 362360923 /nfs/dbraw/zinc/36/09/23/362360923.db2.gz LQKBALQVUDRXMX-UHFFFAOYSA-N 0 2 299.327 0.917 20 30 CCEDLN CN(C)S(=O)(=O)CC(=O)Nc1cc(F)cc(C#N)c1 ZINC000601711332 362361195 /nfs/dbraw/zinc/36/11/95/362361195.db2.gz PDPHLPMYDFSSJX-UHFFFAOYSA-N 0 2 285.300 0.527 20 30 CCEDLN COC(=O)COCC(=O)Nc1cc(F)cc(C#N)c1 ZINC000601711200 362361218 /nfs/dbraw/zinc/36/12/18/362361218.db2.gz MPSFPLLUHBMXMN-UHFFFAOYSA-N 0 2 266.228 0.825 20 30 CCEDLN CC(C)(CN1CCOCC1)C(=O)N=c1[nH][nH]cc1C#N ZINC000602162539 362536281 /nfs/dbraw/zinc/53/62/81/362536281.db2.gz CNUVZZZSBMSZGK-UHFFFAOYSA-N 0 2 277.328 0.000 20 30 CCEDLN N#Cc1nc(NC(=O)CCNC(=O)c2ccco2)[nH]c1C#N ZINC000026275299 348093658 /nfs/dbraw/zinc/09/36/58/348093658.db2.gz IWCAVPLBTIKLQV-UHFFFAOYSA-N 0 2 298.262 0.505 20 30 CCEDLN Cc1cc(C#N)ccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000127294000 350165783 /nfs/dbraw/zinc/16/57/83/350165783.db2.gz XEFXDSJLUPTQKA-UHFFFAOYSA-N 0 2 257.253 0.208 20 30 CCEDLN N#Cc1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1Cl ZINC000128578981 350195319 /nfs/dbraw/zinc/19/53/19/350195319.db2.gz ARBFMJSRNHHDDB-UHFFFAOYSA-N 0 2 292.686 0.945 20 30 CCEDLN N#Cc1nc(NC(=O)CCCCc2c[nH]nn2)[nH]c1C#N ZINC000138930666 350444403 /nfs/dbraw/zinc/44/44/03/350444403.db2.gz XSVGGLFZMBVDKV-UHFFFAOYSA-N 0 2 284.283 0.623 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)nc2)no1 ZINC000180188703 351280734 /nfs/dbraw/zinc/28/07/34/351280734.db2.gz DPLWDUKQVBHLDX-UHFFFAOYSA-N 0 2 265.254 0.446 20 30 CCEDLN CC(C)CONC(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000153502942 188086606 /nfs/dbraw/zinc/08/66/06/188086606.db2.gz SZLAAGPSZRGECY-UHFFFAOYSA-N 0 2 275.308 0.992 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)[C@@H](C)C#N ZINC000338262955 355311461 /nfs/dbraw/zinc/31/14/61/355311461.db2.gz XVEOBWPYIMKCDV-GARJFASQSA-N 0 2 296.323 0.632 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)C(C)C#N ZINC000338262955 355311464 /nfs/dbraw/zinc/31/14/64/355311464.db2.gz XVEOBWPYIMKCDV-GARJFASQSA-N 0 2 296.323 0.632 20 30 CCEDLN N#Cc1cnc(C(=O)NCc2n[nH]c(=O)[nH]2)c(Cl)c1 ZINC000428014837 235390023 /nfs/dbraw/zinc/39/00/23/235390023.db2.gz BIDWSVAEOWCSBI-UHFFFAOYSA-N 0 2 278.659 0.360 20 30 CCEDLN COc1cncc(S(=O)(=O)Nc2ncc(C#N)s2)c1 ZINC000619622818 366303157 /nfs/dbraw/zinc/30/31/57/366303157.db2.gz HLXOZNQQNUTHRS-UHFFFAOYSA-N 0 2 296.333 0.641 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)ccn1 ZINC000569852440 358800336 /nfs/dbraw/zinc/80/03/36/358800336.db2.gz VMPCTDQYLUVIEF-JTQLQIEISA-N 0 2 298.306 0.797 20 30 CCEDLN CNC(=O)C1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CCC1 ZINC000588769916 359335719 /nfs/dbraw/zinc/33/57/19/359335719.db2.gz ANINQXXDZPPVET-UHFFFAOYSA-N 0 2 287.323 0.435 20 30 CCEDLN CNC(=O)c1ccc(=NC(=O)[C@]2(C#N)CC23CCCC3)[nH]n1 ZINC000593336616 360067163 /nfs/dbraw/zinc/06/71/63/360067163.db2.gz KEPSUARYNHATFA-OAHLLOKOSA-N 0 2 299.334 0.671 20 30 CCEDLN N#Cc1cnnc(N2CCC(c3n[nH]c(=O)[nH]3)CC2)c1 ZINC000596223398 360842144 /nfs/dbraw/zinc/84/21/44/360842144.db2.gz NPVIZFQSKHHYNS-UHFFFAOYSA-N 0 2 271.284 0.556 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CCC[C@@H](CC#N)C2)s1 ZINC000597906111 361281142 /nfs/dbraw/zinc/28/11/42/361281142.db2.gz UUUHRWFXYNAXBM-VIFPVBQESA-N 0 2 279.369 0.696 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3n2CCC3)c1C#N ZINC000598701145 361490334 /nfs/dbraw/zinc/49/03/34/361490334.db2.gz RAEDDJGPHREYNN-UHFFFAOYSA-N 0 2 256.269 0.407 20 30 CCEDLN Cc1cc(=NC(=O)N2CC[C@](F)(C#N)C2)[nH]nc1C ZINC000615535634 364994862 /nfs/dbraw/zinc/99/48/62/364994862.db2.gz UOTSIAPMCFEVQG-LBPRGKRZSA-N 0 2 263.276 0.985 20 30 CCEDLN C=CCOCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000574280072 335006582 /nfs/dbraw/zinc/00/65/82/335006582.db2.gz FAVUWGDNBPMMDZ-SECBINFHSA-N 0 2 266.301 0.419 20 30 CCEDLN O=C(NCCn1cncn1)NC[C@@H]1CCc2[nH+]ccn2C1 ZINC000329963427 389214368 /nfs/dbraw/zinc/21/43/68/389214368.db2.gz SPPTZDMYRMWZLU-NSHDSACASA-N 0 2 289.343 0.241 20 30 CCEDLN CC[C@H](O)CCNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000160881959 389402186 /nfs/dbraw/zinc/40/21/86/389402186.db2.gz JASAUMVBLNZNCZ-VIFPVBQESA-N 0 2 295.364 0.859 20 30 CCEDLN Cn1cc(-c2ccc(=NC(=O)NCC(C)(C)C#N)[nH]n2)cn1 ZINC000351720801 389666850 /nfs/dbraw/zinc/66/68/50/389666850.db2.gz GTRYFXAEUUEVBH-UHFFFAOYSA-N 0 2 299.338 0.970 20 30 CCEDLN COCc1nc(Cn2c(=O)[nH]cc(C#N)c2=O)cs1 ZINC000520406938 390572266 /nfs/dbraw/zinc/57/22/66/390572266.db2.gz WTRXPYKZEPONIR-UHFFFAOYSA-N 0 2 278.293 0.059 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nn[nH]n3)C2)cc1O ZINC000526944878 390685273 /nfs/dbraw/zinc/68/52/73/390685273.db2.gz ZWXKBOFUXKDWSD-LLVKDONJSA-N 0 2 298.306 0.797 20 30 CCEDLN Cc1ccnc2[nH]c([C@H](C#N)C(=O)c3cn(C)nn3)nc21 ZINC000344864700 225204935 /nfs/dbraw/zinc/20/49/35/225204935.db2.gz WHXCLOKPRNBYOR-MRVPVSSYSA-N 0 2 281.279 0.885 20 30 CCEDLN C[C@H]1CCC[C@@](C#N)(NC(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000185676625 262065675 /nfs/dbraw/zinc/06/56/75/262065675.db2.gz FRXMPUBNAQOTPJ-QPUJVOFHSA-N 0 2 295.368 0.779 20 30 CCEDLN C[C@@H]1CCC[C@](C#N)(NC(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000185676642 262065710 /nfs/dbraw/zinc/06/57/10/262065710.db2.gz FRXMPUBNAQOTPJ-PELKAZGASA-N 0 2 295.368 0.779 20 30 CCEDLN N#C[C@@H]1COCCN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000272456845 263004894 /nfs/dbraw/zinc/00/48/94/263004894.db2.gz XAVSJVBQGFNGKX-SECBINFHSA-N 0 2 277.236 0.665 20 30 CCEDLN CC1(C)C[C@]1(C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000292438367 263132215 /nfs/dbraw/zinc/13/22/15/263132215.db2.gz JRBUXEKCXLZAPR-CQSZACIVSA-N 0 2 299.290 0.858 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)N2CC(C)(C#N)C2)[nH]1 ZINC000331801989 278582016 /nfs/dbraw/zinc/58/20/16/278582016.db2.gz SFQIFBKQLFWPCP-UHFFFAOYSA-N 0 2 262.317 0.832 20 30 CCEDLN C[N@@H+]1CCO[C@@H]2CN(C(=O)N=c3cn[n-]s3)C[C@@H]21 ZINC000329528298 290097723 /nfs/dbraw/zinc/09/77/23/290097723.db2.gz SOXGYABGTSCCKY-JGVFFNPUSA-N 0 2 269.330 0.098 20 30 CCEDLN C[N@H+]1CCO[C@@H]2CN(C(=O)N=c3cn[n-]s3)C[C@@H]21 ZINC000329528298 290097726 /nfs/dbraw/zinc/09/77/26/290097726.db2.gz SOXGYABGTSCCKY-JGVFFNPUSA-N 0 2 269.330 0.098 20 30 CCEDLN C[C@H]1CN(S(=O)(=O)Nc2nn(C)cc2C#N)[C@@H](C)CO1 ZINC000340947237 300285352 /nfs/dbraw/zinc/28/53/52/300285352.db2.gz GMSYILWJGDUNHP-IUCAKERBSA-N 0 2 299.356 0.058 20 30 CCEDLN N#C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2O)CCO1 ZINC000157826066 303161848 /nfs/dbraw/zinc/16/18/48/303161848.db2.gz QJAMTTVAVJSKAA-SECBINFHSA-N 0 2 277.236 0.665 20 30 CCEDLN C=CC[N@@H+](CC(=O)NCC(=O)[O-])Cc1cccs1 ZINC000262293819 330004769 /nfs/dbraw/zinc/00/47/69/330004769.db2.gz ZCNOHYNQQIBAGE-UHFFFAOYSA-N 0 2 268.338 0.937 20 30 CCEDLN C=CC[N@H+](CC(=O)NCC(=O)[O-])Cc1cccs1 ZINC000262293819 330004770 /nfs/dbraw/zinc/00/47/70/330004770.db2.gz ZCNOHYNQQIBAGE-UHFFFAOYSA-N 0 2 268.338 0.937 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1cncn1-c1ccccc1 ZINC000056214098 330367173 /nfs/dbraw/zinc/36/71/73/330367173.db2.gz QOMUMSBLSDWAIU-UHFFFAOYSA-N 0 2 269.264 0.663 20 30 CCEDLN C=CC[C@H](CC)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000440246519 330746823 /nfs/dbraw/zinc/74/68/23/330746823.db2.gz WQCIFAGUAGKHSY-JTQLQIEISA-N 0 2 293.371 0.864 20 30 CCEDLN C=CCN(CCC#N)S(=O)(=O)NCC(F)(F)F ZINC000490101498 332081435 /nfs/dbraw/zinc/08/14/35/332081435.db2.gz JFQMVKFBLQVQBV-UHFFFAOYSA-N 0 2 271.264 0.785 20 30 CCEDLN C#CCn1ccnc1C=NNc1nnc(C)c(=O)[nH]1 ZINC000491554206 332236561 /nfs/dbraw/zinc/23/65/61/332236561.db2.gz HEBOVPPOHLTLGO-UHFFFAOYSA-N 0 2 257.257 0.161 20 30 CCEDLN Cc1cc(=NC(=O)N=c2ccn(CCC#N)[nH]2)[nH]nc1C ZINC000347496136 534025536 /nfs/dbraw/zinc/02/55/36/534025536.db2.gz CSWGZAZHJJQWNO-UHFFFAOYSA-N 0 2 285.311 0.691 20 30 CCEDLN Cc1cnn(C)c1S(=O)(=O)Nc1ccc(C#N)c(C)n1 ZINC000451093354 534730729 /nfs/dbraw/zinc/73/07/29/534730729.db2.gz VOURQDYAMKQSNG-UHFFFAOYSA-N 0 2 291.336 0.526 20 30 CCEDLN CCCC(=O)N1CSC[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330057099 527911343 /nfs/dbraw/zinc/91/13/43/527911343.db2.gz WXHKPKSCOZSFKO-SSDOTTSWSA-N 0 2 299.356 0.668 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@@H](CO)C2CC2)cc1C#N ZINC000778510641 581158648 /nfs/dbraw/zinc/15/86/48/581158648.db2.gz LHSUIHOPFDHKEQ-JTQLQIEISA-N 0 2 293.348 0.881 20 30 CCEDLN Cc1cc([C@H](C#N)C(=O)c2cnn(C)n2)nc(C)n1 ZINC000793124829 581284807 /nfs/dbraw/zinc/28/48/07/581284807.db2.gz NCKUVHHORMXYOT-VIFPVBQESA-N 0 2 256.269 0.712 20 30 CCEDLN Cc1cc(C(C#N)C(=O)c2cnn(C)n2)nc(C)n1 ZINC000793124829 581284810 /nfs/dbraw/zinc/28/48/10/581284810.db2.gz NCKUVHHORMXYOT-VIFPVBQESA-N 0 2 256.269 0.712 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H]2CCC[C@@H](NC(=O)[O-])C2)CC1 ZINC000738459639 581333408 /nfs/dbraw/zinc/33/34/08/581333408.db2.gz BKOYJEXPMULXIU-QWHCGFSZSA-N 0 2 293.367 0.590 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C2(NC(=O)[O-])CCCCC2)CC1 ZINC000738462313 581333845 /nfs/dbraw/zinc/33/38/45/581333845.db2.gz YSOWBUKNURWUMR-UHFFFAOYSA-N 0 2 293.367 0.734 20 30 CCEDLN COc1cccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000752792330 581517040 /nfs/dbraw/zinc/51/70/40/581517040.db2.gz MKXJXMYJRGYDAM-UHFFFAOYSA-N 0 2 268.236 0.809 20 30 CCEDLN C=CCCn1cc(C(=O)OC)cc(-c2nn[nH]n2)c1=O ZINC000735415860 581647977 /nfs/dbraw/zinc/64/79/77/581647977.db2.gz AFVGIOZRGLMOLK-UHFFFAOYSA-N 0 2 275.268 0.391 20 30 CCEDLN N#CC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCSCC1 ZINC000756027902 581654748 /nfs/dbraw/zinc/65/47/48/581654748.db2.gz MLQAXIUQVWUGNM-ZETCQYMHSA-N 0 2 298.393 0.448 20 30 CCEDLN C=CCCC(=O)N(CC[NH+]1CCOCC1)CC(=O)[O-] ZINC000736096581 581702170 /nfs/dbraw/zinc/70/21/70/581702170.db2.gz PVYUGYQTFLXNNB-UHFFFAOYSA-N 0 2 270.329 0.198 20 30 CCEDLN C=CCn1nnn(C[N@H+]2CCC[C@@H](C(=O)[O-])C2)c1=S ZINC000736118449 581703972 /nfs/dbraw/zinc/70/39/72/581703972.db2.gz SYOXAKNRROSFQR-SECBINFHSA-N 0 2 283.357 0.749 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)c1=S ZINC000736118449 581703974 /nfs/dbraw/zinc/70/39/74/581703974.db2.gz SYOXAKNRROSFQR-SECBINFHSA-N 0 2 283.357 0.749 20 30 CCEDLN C=C(C)CN(CC)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730525045 581717715 /nfs/dbraw/zinc/71/77/15/581717715.db2.gz DNSLXDIHLMJBEW-UHFFFAOYSA-N 0 2 275.312 0.496 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000736348468 581746406 /nfs/dbraw/zinc/74/64/06/581746406.db2.gz ALBIZFVFEWXXMX-GWCFXTLKSA-N 0 2 267.329 0.590 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000736348468 581746409 /nfs/dbraw/zinc/74/64/09/581746409.db2.gz ALBIZFVFEWXXMX-GWCFXTLKSA-N 0 2 267.329 0.590 20 30 CCEDLN CC#CCCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000760284148 581852837 /nfs/dbraw/zinc/85/28/37/581852837.db2.gz MOJKHPFJQABOEB-UHFFFAOYSA-N 0 2 260.253 0.028 20 30 CCEDLN Cc1cnc(N)c(S(=O)(=O)Nc2cnn(CC#N)c2)c1 ZINC000773230028 581916581 /nfs/dbraw/zinc/91/65/81/581916581.db2.gz APLUMYQLWQDKEF-UHFFFAOYSA-N 0 2 292.324 0.493 20 30 CCEDLN C#CCOCCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000762724217 581959127 /nfs/dbraw/zinc/95/91/27/581959127.db2.gz GIAXMFJEXIPQSY-UHFFFAOYSA-N 0 2 289.291 0.067 20 30 CCEDLN CC(=NNS(C)(=O)=O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000749625500 582015889 /nfs/dbraw/zinc/01/58/89/582015889.db2.gz CLDJHIPUBWSHSK-UHFFFAOYSA-N 0 2 273.270 0.574 20 30 CCEDLN N#CCc1ccnc(NC(=O)CC2SC(=N)NC2=O)c1 ZINC000764209565 582036491 /nfs/dbraw/zinc/03/64/91/582036491.db2.gz KPSJLWHIJSQVJV-MRVPVSSYSA-N 0 2 289.320 0.643 20 30 CCEDLN N#CCc1ccnc(NC(=O)C[C@H]2SC(=N)NC2=O)c1 ZINC000764209565 582036494 /nfs/dbraw/zinc/03/64/94/582036494.db2.gz KPSJLWHIJSQVJV-MRVPVSSYSA-N 0 2 289.320 0.643 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738768146 582074940 /nfs/dbraw/zinc/07/49/40/582074940.db2.gz WAYFLPGUDAWLFW-GWCFXTLKSA-N 0 2 282.344 0.383 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738768146 582074943 /nfs/dbraw/zinc/07/49/43/582074943.db2.gz WAYFLPGUDAWLFW-GWCFXTLKSA-N 0 2 282.344 0.383 20 30 CCEDLN N#CCCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccccc1 ZINC000050510823 599759287 /nfs/dbraw/zinc/75/92/87/599759287.db2.gz ZEDNAUNBYDDCQY-LBPRGKRZSA-N 0 2 261.281 0.432 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@@H](O)c1cccc(F)c1 ZINC000833966535 605685367 /nfs/dbraw/zinc/68/53/67/605685367.db2.gz LSHNAQSIGHLIOZ-KGYLQXTDSA-N 0 2 293.298 0.951 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC[C@@H]1CNC(=O)c1[nH]ncc1F ZINC000951976668 617292277 /nfs/dbraw/zinc/29/22/77/617292277.db2.gz UODSDHOIALOUSW-JGVFFNPUSA-N 0 2 279.275 0.039 20 30 CCEDLN C#CCOCCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843878094 612977838 /nfs/dbraw/zinc/97/78/38/612977838.db2.gz LIQRVHSOYQPHRB-JTQLQIEISA-N 0 2 278.312 0.256 20 30 CCEDLN C#CCCCn1nc(CC)c(CC)c(-c2nn[nH]n2)c1=O ZINC000823844946 612986124 /nfs/dbraw/zinc/98/61/24/612986124.db2.gz LBUKLBVCOJLWJJ-UHFFFAOYSA-N 0 2 286.339 0.962 20 30 CCEDLN C#CCONC(=O)Cc1nn(C)c(=O)c2ccccc12 ZINC000812784115 612992333 /nfs/dbraw/zinc/99/23/33/612992333.db2.gz VUUXDRSQISMBAS-UHFFFAOYSA-N 0 2 271.276 0.157 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910048187 613040778 /nfs/dbraw/zinc/04/07/78/613040778.db2.gz GLYJFSLHJLYTAO-MWLCHTKSSA-N 0 2 261.281 0.038 20 30 CCEDLN C#CC[C@H](NC(=O)Cc1cn2c([nH+]1)CCCC2)C(=O)[O-] ZINC000910046501 613068239 /nfs/dbraw/zinc/06/82/39/613068239.db2.gz RFFHZWMIUWJDRK-NSHDSACASA-N 0 2 275.308 0.355 20 30 CCEDLN C#C[C@@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000848286427 613104214 /nfs/dbraw/zinc/10/42/14/613104214.db2.gz FVCYQFVJGOONKD-RKDXNWHRSA-N 0 2 265.338 0.415 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCc1n[nH]c(=S)o1 ZINC000907461484 613361453 /nfs/dbraw/zinc/36/14/53/613361453.db2.gz LPQVFYXKIIJIBR-WPRPVWTQSA-N 0 2 283.353 0.998 20 30 CCEDLN C=CC[C@H]1CCN1C(=O)C[C@@H]1SC(=N)NC1=O ZINC000890559753 613422302 /nfs/dbraw/zinc/42/23/02/613422302.db2.gz CPRHHRIBACMPGJ-YUMQZZPRSA-N 0 2 253.327 0.720 20 30 CCEDLN C=C[C@@H](C)O[N-]C(=O)C1([NH+]2CCOCC2)CCC1 ZINC000846547341 613443289 /nfs/dbraw/zinc/44/32/89/613443289.db2.gz DJWZTDXNGOVTQO-LLVKDONJSA-N 0 2 254.330 0.864 20 30 CCEDLN C=C[C@@H](OC(=O)C(C)(C)NC(=O)C(F)(F)F)C(=O)OC ZINC000870532330 613454768 /nfs/dbraw/zinc/45/47/68/613454768.db2.gz STYKCJBEMWHDIN-ZCFIWIBFSA-N 0 2 297.229 0.714 20 30 CCEDLN C=CCCC(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823490454 613462605 /nfs/dbraw/zinc/46/26/05/613462605.db2.gz CKEKOSWBMKAISF-JTQLQIEISA-N 0 2 255.318 0.363 20 30 CCEDLN C=CCCC(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823490454 613462607 /nfs/dbraw/zinc/46/26/07/613462607.db2.gz CKEKOSWBMKAISF-JTQLQIEISA-N 0 2 255.318 0.363 20 30 CCEDLN C=C[C@H](C)O[N-]C(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000824033189 613488280 /nfs/dbraw/zinc/48/82/80/613488280.db2.gz DZHQAUBUFSIHOB-XQQFMLRXSA-N 0 2 284.356 0.489 20 30 CCEDLN C=CCC[C@@H](NC(=O)CCc1c[nH]c[nH+]1)C(=O)[O-] ZINC000909712683 613584592 /nfs/dbraw/zinc/58/45/92/613584592.db2.gz KZNIQLWBGVBRKY-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCC[C@@H](NC(=O)CCc1c[nH+]c[nH]1)C(=O)[O-] ZINC000909712683 613584593 /nfs/dbraw/zinc/58/45/93/613584593.db2.gz KZNIQLWBGVBRKY-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCCn1cc(C(=O)OCc2n[nH]c(=O)[nH]2)nn1 ZINC000820970789 613597300 /nfs/dbraw/zinc/59/73/00/613597300.db2.gz ICOISTUPPLKZRU-UHFFFAOYSA-N 0 2 264.245 0.035 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000864135472 613643149 /nfs/dbraw/zinc/64/31/49/613643149.db2.gz NCPREEGLSOWWSI-VIFPVBQESA-N 0 2 251.286 0.688 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000864135472 613643151 /nfs/dbraw/zinc/64/31/51/613643151.db2.gz NCPREEGLSOWWSI-VIFPVBQESA-N 0 2 251.286 0.688 20 30 CCEDLN C=CC[N@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852734389 613705818 /nfs/dbraw/zinc/70/58/18/613705818.db2.gz APBRVEJIJNWDFT-JGVFFNPUSA-N 0 2 280.246 0.769 20 30 CCEDLN C=CC[N@@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852734389 613705819 /nfs/dbraw/zinc/70/58/19/613705819.db2.gz APBRVEJIJNWDFT-JGVFFNPUSA-N 0 2 280.246 0.769 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909769932 613881802 /nfs/dbraw/zinc/88/18/02/613881802.db2.gz CTEZPPBEIXXBEC-GHMZBOCLSA-N 0 2 293.323 0.218 20 30 CCEDLN CC[N@H+](CC(=O)N[C@](C)(C#N)C(C)C)C1CN(C(=O)[O-])C1 ZINC000827002495 614943303 /nfs/dbraw/zinc/94/33/03/614943303.db2.gz NEHXZWZDTRPKRN-CQSZACIVSA-N 0 2 296.371 0.725 20 30 CCEDLN CC[N@@H+](CC(=O)N[C@](C)(C#N)C(C)C)C1CN(C(=O)[O-])C1 ZINC000827002495 614943305 /nfs/dbraw/zinc/94/33/05/614943305.db2.gz NEHXZWZDTRPKRN-CQSZACIVSA-N 0 2 296.371 0.725 20 30 CCEDLN CCO[C@@H]1C[C@@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000178476560 625018046 /nfs/dbraw/zinc/01/80/46/625018046.db2.gz DSTBENVJVFRYEM-IVZWLZJFSA-N 0 2 261.281 0.737 20 30 CCEDLN Cc1cc(C)cc(NN=C2C(=O)NC(=O)NC2=O)c1 ZINC000111869469 637812396 /nfs/dbraw/zinc/81/23/96/637812396.db2.gz UNUWDJUIHIAFEC-UHFFFAOYSA-N 0 2 260.253 0.437 20 30 CCEDLN C#CC[NH+]1CCC([C@H](C)NC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC000997547015 638876110 /nfs/dbraw/zinc/87/61/10/638876110.db2.gz MFINPUMYAJRUMY-JTQLQIEISA-N 0 2 290.367 0.887 20 30 CCEDLN O=C1NC(=O)C(=NNc2cc(F)c(F)c(F)c2)C(=O)N1 ZINC000814222495 641060258 /nfs/dbraw/zinc/06/02/58/641060258.db2.gz OKDMNMZXCPBJHE-UHFFFAOYSA-N 0 2 286.169 0.238 20 30 CCEDLN C[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(C)(C)C ZINC001120862651 798951562 /nfs/dbraw/zinc/95/15/62/798951562.db2.gz SSZLUIBAEOZFMC-SSDOTTSWSA-N 0 2 250.302 0.792 20 30 CCEDLN Cn1cc(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)nn1 ZINC001122730582 799290844 /nfs/dbraw/zinc/29/08/44/799290844.db2.gz JCURPJMNJQFGGV-JTQLQIEISA-N 0 2 286.295 0.073 20 30 CCEDLN N#CCN1CCCO[C@@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001149746478 800295653 /nfs/dbraw/zinc/29/56/53/800295653.db2.gz RQYQHLKUGYIGAT-DTWKUNHWSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCN1CCCO[C@@H](CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001149746478 800295660 /nfs/dbraw/zinc/29/56/60/800295660.db2.gz RQYQHLKUGYIGAT-DTWKUNHWSA-N 0 2 297.252 0.617 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1NC(=O)C[C@@H]1SC(=N)NC1=O ZINC001158345198 801623913 /nfs/dbraw/zinc/62/39/13/801623913.db2.gz FOKNHMMGFMMPDX-CSMHCCOUSA-N 0 2 269.326 0.003 20 30 CCEDLN N#Cc1cnc(Nc2c(O)[nH]c(=O)[nH]c2=S)c(F)c1 ZINC001160854334 802033954 /nfs/dbraw/zinc/03/39/54/802033954.db2.gz UDMSYHNCYUYZIS-LURJTMIESA-N 0 2 279.256 0.040 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cnn3ccccc23)c(C#N)c1=O ZINC001163265828 802524857 /nfs/dbraw/zinc/52/48/57/802524857.db2.gz OPOZWIBPPXCCMG-UHFFFAOYSA-N 0 2 296.290 0.205 20 30 CCEDLN C#C[C@@H](Oc1nc(C)[nH]c(=O)c1F)C(=O)OCC ZINC001226423376 805229151 /nfs/dbraw/zinc/22/91/51/805229151.db2.gz HIDPYHUKWGGPTL-SSDOTTSWSA-N 0 2 254.217 0.573 20 30 CCEDLN CCS(=O)(=O)Nc1c(C#N)cnc2c(C#N)cnn21 ZINC001253284793 808042795 /nfs/dbraw/zinc/04/27/95/808042795.db2.gz MOZIPUKAVINBPQ-UHFFFAOYSA-N 0 2 276.281 0.234 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1cc(C#N)cnc1C ZINC001259019196 808719109 /nfs/dbraw/zinc/71/91/09/808719109.db2.gz XLWSOEHLZPPTSR-UHFFFAOYSA-N 0 2 269.282 0.176 20 30 CCEDLN CCN(CCNCC#N)C(=O)C(F)C(F)(F)F ZINC001268451143 812581482 /nfs/dbraw/zinc/58/14/82/812581482.db2.gz FDXMFALOCVAHPN-SSDOTTSWSA-N 0 2 255.215 0.848 20 30 CCEDLN CCN(CCNCC#N)C(=O)[C@@H](F)C(F)(F)F ZINC001268451143 812581489 /nfs/dbraw/zinc/58/14/89/812581489.db2.gz FDXMFALOCVAHPN-SSDOTTSWSA-N 0 2 255.215 0.848 20 30 CCEDLN C[C@H](C(=O)NCc1n[nH]c(=O)[nH]1)c1ccc(C#N)cc1 ZINC001182798092 843915630 /nfs/dbraw/zinc/91/56/30/843915630.db2.gz IDMNZWHEHSNWMW-QMMMGPOBSA-N 0 2 271.280 0.802 20 30 CCEDLN COC(=O)c1ccc(NS(=O)(=O)CC#N)c(F)c1 ZINC001192979034 845961602 /nfs/dbraw/zinc/96/16/02/845961602.db2.gz VGWUZBHEPGGCEE-UHFFFAOYSA-N 0 2 272.257 0.878 20 30 CCEDLN Cn1ncc(NS(=O)(=O)c2ccc(O)cc2)c1C#N ZINC001195766894 846615114 /nfs/dbraw/zinc/61/51/14/846615114.db2.gz AWHVLICVOGGALV-UHFFFAOYSA-N 0 2 278.293 0.798 20 30 CCEDLN C=CCC[NH+]1CC(N(C)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001042620058 850714264 /nfs/dbraw/zinc/71/42/64/850714264.db2.gz SXGQYZMROLMIPN-UHFFFAOYSA-N 0 2 264.329 0.756 20 30 CCEDLN N#CCN1CCC2(CN(C(=O)C(F)C(F)(F)F)C2)C1 ZINC001072757781 854456665 /nfs/dbraw/zinc/45/66/65/854456665.db2.gz WKRCFGVOTPMQDJ-MRVPVSSYSA-N 0 2 279.237 0.945 20 30 CCEDLN N#CCN1CCC2(CN(C(=O)[C@@H](F)C(F)(F)F)C2)C1 ZINC001072757781 854456680 /nfs/dbraw/zinc/45/66/80/854456680.db2.gz WKRCFGVOTPMQDJ-MRVPVSSYSA-N 0 2 279.237 0.945 20 30 CCEDLN COCC#CCN1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001481561271 892834601 /nfs/dbraw/zinc/83/46/01/892834601.db2.gz LJFABPVUVCUJEI-VIFPVBQESA-N 0 2 282.237 0.337 20 30 CCEDLN COCC#CCN1CC(NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001481561271 892834614 /nfs/dbraw/zinc/83/46/14/892834614.db2.gz LJFABPVUVCUJEI-VIFPVBQESA-N 0 2 282.237 0.337 20 30 CCEDLN N#CCC1(O)CN(C(=O)c2c(O)cc(F)cc2F)C1 ZINC001116754549 898224467 /nfs/dbraw/zinc/22/44/67/898224467.db2.gz YPXSHBSIBJXNHS-UHFFFAOYSA-N 0 2 268.219 0.771 20 30 CCEDLN Cn1c(=O)[nH]c(NCCc2cccc(O)c2)c(C#N)c1=O ZINC001412871061 902316888 /nfs/dbraw/zinc/31/68/88/902316888.db2.gz CFBBADMBCKCCGF-UHFFFAOYSA-N 0 2 286.291 0.305 20 30 CCEDLN Cc1c(C#N)cccc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001413348784 902894156 /nfs/dbraw/zinc/89/41/56/902894156.db2.gz YCHBCHJQRRWDQL-UHFFFAOYSA-N 0 2 284.275 0.998 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCOC2CCCC2)c(C#N)c1=O ZINC001337009232 921152233 /nfs/dbraw/zinc/15/22/33/921152233.db2.gz RCUXVBFPLCUIOH-UHFFFAOYSA-N 0 2 292.339 0.706 20 30 CCEDLN C[C@H]1CCCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001337828533 921296635 /nfs/dbraw/zinc/29/66/35/921296635.db2.gz BEVUJCXPJDYJJH-VIFPVBQESA-N 0 2 262.313 0.572 20 30 CCEDLN C[C@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)[C@H]1C ZINC001337867437 921300323 /nfs/dbraw/zinc/30/03/23/921300323.db2.gz DYMGASARQHFZLX-IUCAKERBSA-N 0 2 262.313 0.570 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC(C)(F)CC2)c(C#N)c1=O ZINC001337941572 921320845 /nfs/dbraw/zinc/32/08/45/921320845.db2.gz LCLZPGSHYPSHSW-UHFFFAOYSA-N 0 2 266.276 0.274 20 30 CCEDLN CCN(CCNC(=O)c1[nH]ncc1F)C(=O)[C@@H](C)C#N ZINC001388423798 909478631 /nfs/dbraw/zinc/47/86/31/909478631.db2.gz LZPYMZLPOJRESF-QMMMGPOBSA-N 0 2 281.291 0.287 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)/C=C(\C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001335003448 919890367 /nfs/dbraw/zinc/89/03/67/919890367.db2.gz PXAJIRYWJVFTLB-CNELAYHGSA-N 0 2 296.367 0.801 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC[C@H]2CCOC2)c(C#N)c1=O ZINC001336647454 920899286 /nfs/dbraw/zinc/89/92/86/920899286.db2.gz ACELIVAOIQJKHE-VIFPVBQESA-N 0 2 278.312 0.174 20 30 CCEDLN C[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(=O)OC(C)(C)C ZINC001421130545 924173074 /nfs/dbraw/zinc/17/30/74/924173074.db2.gz LCAUQUQUAGHELQ-SSDOTTSWSA-N 0 2 294.311 0.087 20 30 CCEDLN C[C@H](N(C)c1[nH]c(=O)n(C)c(=O)c1C#N)C1(C)CC1 ZINC001348030993 924580879 /nfs/dbraw/zinc/58/08/79/924580879.db2.gz AUJGSWBJFKSPNP-QMMMGPOBSA-N 0 2 262.313 0.570 20 30 CCEDLN CCCCN(c1[nH]c(=O)n(C)c(=O)c1C#N)C1CC1 ZINC001348044356 924582934 /nfs/dbraw/zinc/58/29/34/924582934.db2.gz ZHPJDIZOMMRKHJ-UHFFFAOYSA-N 0 2 262.313 0.714 20 30 CCEDLN CCn1ccnc1[C@H](C#N)C(=O)CO[C@@H]1CCOC1 ZINC001349714217 925029946 /nfs/dbraw/zinc/02/99/46/925029946.db2.gz ZPNJMGBDLVLLQZ-GHMZBOCLSA-N 0 2 263.297 0.885 20 30 CCEDLN N#C[C@]1(C(=O)NCc2n[nH]c(=O)[nH]2)CC2CCC1CC2 ZINC001362066475 927578669 /nfs/dbraw/zinc/57/86/69/927578669.db2.gz WUNJNNSFJKAAGQ-KJHLLKJSSA-N 0 2 275.312 0.847 20 30 CCEDLN N#Cc1ccsc1NC(=O)C[NH2+][C@@]1(C(=O)[O-])CCOC1 ZINC001601129727 970940416 /nfs/dbraw/zinc/94/04/16/970940416.db2.gz PTQWOXFJYYPMDL-LBPRGKRZSA-N 0 2 295.320 0.392 20 30 CCEDLN CC(C)(C)C[N@H+](CCC#N)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC001602867469 971730930 /nfs/dbraw/zinc/73/09/30/971730930.db2.gz SZCJJAMTYOQKCR-LLVKDONJSA-N 0 2 281.356 0.934 20 30 CCEDLN CC(C)(C)C[N@@H+](CCC#N)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC001602867469 971730935 /nfs/dbraw/zinc/73/09/35/971730935.db2.gz SZCJJAMTYOQKCR-LLVKDONJSA-N 0 2 281.356 0.934 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H](O)COc1ccccc1F ZINC001588423774 958207786 /nfs/dbraw/zinc/20/77/86/958207786.db2.gz FWELFSHDFXKYRR-LLVKDONJSA-N 0 2 281.283 0.585 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H](O)COc1ccccc1F ZINC001588423774 958207810 /nfs/dbraw/zinc/20/78/10/958207810.db2.gz FWELFSHDFXKYRR-LLVKDONJSA-N 0 2 281.283 0.585 20 30 CCEDLN C=CC[N@H+](CN1C[C@@H](C(=O)[O-])CC1=O)[C@@H](C)COC ZINC001588464432 958491378 /nfs/dbraw/zinc/49/13/78/958491378.db2.gz QPDMUGVMSWRILY-QWRGUYRKSA-N 0 2 270.329 0.400 20 30 CCEDLN C=CC[N@@H+](CN1C[C@@H](C(=O)[O-])CC1=O)[C@@H](C)COC ZINC001588464432 958491385 /nfs/dbraw/zinc/49/13/85/958491385.db2.gz QPDMUGVMSWRILY-QWRGUYRKSA-N 0 2 270.329 0.400 20 30 CCEDLN N#Cc1ccc(C[NH2+]Cc2cn(CC(=O)[O-])nn2)cc1F ZINC001571034980 960516572 /nfs/dbraw/zinc/51/65/72/960516572.db2.gz FGSJLBLPDCIXRE-UHFFFAOYSA-N 0 2 289.270 0.663 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC001573332105 962824719 /nfs/dbraw/zinc/82/47/19/962824719.db2.gz DLNMZHTUKVETEV-JTQLQIEISA-N 0 2 263.297 0.735 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC001573332471 962835685 /nfs/dbraw/zinc/83/56/85/962835685.db2.gz JZPHVNJVVZCJNN-JTQLQIEISA-N 0 2 263.297 0.735 20 30 CCEDLN C#C[C@@H]([NH2+]Cc1cnc(C(=O)[O-])cn1)[C@@H]1CCCO1 ZINC001588377086 983355049 /nfs/dbraw/zinc/35/50/49/983355049.db2.gz IXEZTAHJISCWPM-PWSUYJOCSA-N 0 2 261.281 0.445 20 30 CCEDLN C#CCOCC[N@H+]1CCN(CCC(=O)[O-])C[C@@H]1C ZINC001588491129 983535419 /nfs/dbraw/zinc/53/54/19/983535419.db2.gz DQRRTZRCPBWUEN-LBPRGKRZSA-N 0 2 254.330 0.117 20 30 CCEDLN C#CCOCC[N@@H+]1CCN(CCC(=O)[O-])C[C@@H]1C ZINC001588491129 983535422 /nfs/dbraw/zinc/53/54/22/983535422.db2.gz DQRRTZRCPBWUEN-LBPRGKRZSA-N 0 2 254.330 0.117 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC(=O)N(C)C)C1 ZINC001588664133 983799058 /nfs/dbraw/zinc/79/90/58/983799058.db2.gz SYFIGWIAESPUMN-NXEZZACHSA-N 0 2 256.302 0.788 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H](OC(=O)N(C)C)C1 ZINC001588664133 983799060 /nfs/dbraw/zinc/79/90/60/983799060.db2.gz SYFIGWIAESPUMN-NXEZZACHSA-N 0 2 256.302 0.788 20 30 CCEDLN C=CCC(F)(F)C(=O)N[C@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588742430 984032747 /nfs/dbraw/zinc/03/27/47/984032747.db2.gz CVFQVFXJOKMHAP-MRVPVSSYSA-N 0 2 273.239 0.664 20 30 CCEDLN C=CC[C@H]([NH2+][C@H](C)c1nnnn1C1CC1)C(=O)[O-] ZINC001588745535 984052792 /nfs/dbraw/zinc/05/27/92/984052792.db2.gz KINJHYLBRPBSKK-APPZFPTMSA-N 0 2 251.290 0.688 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1ccc(OC)cn1)C(=O)[O-] ZINC001588865901 984421177 /nfs/dbraw/zinc/42/11/77/984421177.db2.gz FNDCFHAGLQBPCC-GFCCVEGCSA-N 0 2 266.297 0.836 20 30 CCEDLN CC(=O)NCC[N@@H+](C)Cc1cccc(C(=O)[O-])c1C#N ZINC001589137530 985440318 /nfs/dbraw/zinc/44/03/18/985440318.db2.gz FVADCSYWNXQYTL-UHFFFAOYSA-N 0 2 275.308 0.824 20 30 CCEDLN CC(=O)NCC[N@H+](C)Cc1cccc(C(=O)[O-])c1C#N ZINC001589137530 985440320 /nfs/dbraw/zinc/44/03/20/985440320.db2.gz FVADCSYWNXQYTL-UHFFFAOYSA-N 0 2 275.308 0.824 20 30 CCEDLN C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC001589388808 986498693 /nfs/dbraw/zinc/49/86/93/986498693.db2.gz RDRIAGZXUOTMSA-TVQRCGJNSA-N 0 2 283.303 0.436 20 30 CCEDLN C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC001589388808 986498695 /nfs/dbraw/zinc/49/86/95/986498695.db2.gz RDRIAGZXUOTMSA-TVQRCGJNSA-N 0 2 283.303 0.436 20 30 CCEDLN C[N@H+](C[C@H](O)CC#N)[C@@H](COC1CCC1)C(=O)[O-] ZINC001598503136 992462636 /nfs/dbraw/zinc/46/26/36/992462636.db2.gz GHYZGHLCCDDMIO-KOLCDFICSA-N 0 2 256.302 0.215 20 30 CCEDLN C[N@@H+](C[C@H](O)CC#N)[C@@H](COC1CCC1)C(=O)[O-] ZINC001598503136 992462639 /nfs/dbraw/zinc/46/26/39/992462639.db2.gz GHYZGHLCCDDMIO-KOLCDFICSA-N 0 2 256.302 0.215 20 30 CCEDLN COCC[N@H+](CCC#N)C[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC001599235888 997945320 /nfs/dbraw/zinc/94/53/20/997945320.db2.gz WCLIOZXIUNEGTM-DTWKUNHWSA-N 0 2 262.256 0.814 20 30 CCEDLN COCC[N@@H+](CCC#N)C[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC001599235888 997945330 /nfs/dbraw/zinc/94/53/30/997945330.db2.gz WCLIOZXIUNEGTM-DTWKUNHWSA-N 0 2 262.256 0.814 20 30 CCEDLN COCC#CC[N@H+](C)[C@@H](COC1CCC1)C(=O)[O-] ZINC001599139898 998110442 /nfs/dbraw/zinc/11/04/42/998110442.db2.gz ZSJHVAVKFGFSHV-LBPRGKRZSA-N 0 2 255.314 0.590 20 30 CCEDLN COCC#CC[N@@H+](C)[C@@H](COC1CCC1)C(=O)[O-] ZINC001599139898 998110450 /nfs/dbraw/zinc/11/04/50/998110450.db2.gz ZSJHVAVKFGFSHV-LBPRGKRZSA-N 0 2 255.314 0.590 20 30 CCEDLN N#Cc1cc([N+](=O)[O-])cnc1Sc1n[nH]c(=O)[nH]1 ZINC000337944135 214323690 /nfs/dbraw/zinc/32/36/90/214323690.db2.gz DUTRZLXMLRKHSU-UHFFFAOYSA-N 0 2 264.226 0.836 20 30 CCEDLN CON1CCC(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1 ZINC000601738211 362373701 /nfs/dbraw/zinc/37/37/01/362373701.db2.gz PBWAEHHATIZUSI-UHFFFAOYSA-N 0 2 289.339 0.793 20 30 CCEDLN Cc1noc(CCCC(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000052557109 348511438 /nfs/dbraw/zinc/51/14/38/348511438.db2.gz CIRUPESQBVQQLZ-UHFFFAOYSA-N 0 2 285.267 0.806 20 30 CCEDLN CC1CCN(S(=O)(=O)Nc2nn(C)cc2C#N)CC1 ZINC000131951091 350293150 /nfs/dbraw/zinc/29/31/50/350293150.db2.gz CLOJBCSIIWFQEN-UHFFFAOYSA-N 0 2 283.357 0.680 20 30 CCEDLN CC1CCN(C(=O)C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1 ZINC000283028600 353474811 /nfs/dbraw/zinc/47/48/11/353474811.db2.gz UFMRIEAHJSXVNI-UHFFFAOYSA-N 0 2 286.295 0.350 20 30 CCEDLN CC(=O)N1CC[C@@](C)(C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000557815964 291045484 /nfs/dbraw/zinc/04/54/84/291045484.db2.gz OOJLPUKXTWLPEG-CYBMUJFWSA-N 0 2 275.312 0.209 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2C[C@@H]2C(F)F)[nH]c1C#N ZINC000338368063 355333731 /nfs/dbraw/zinc/33/37/31/355333731.db2.gz UOSYTHHOKSYYKY-CRCLSJGQSA-N 0 2 251.196 0.993 20 30 CCEDLN COCC1(C(=O)N=c2[nH][nH]c(C)c2C#N)CCOCC1 ZINC000356158330 356713418 /nfs/dbraw/zinc/71/34/18/356713418.db2.gz AAWJRPZUBSKRPL-UHFFFAOYSA-N 0 2 278.312 0.393 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2occ3c2CCOC3)c1C#N ZINC000377217234 357554468 /nfs/dbraw/zinc/55/44/68/357554468.db2.gz KPEOUVPCRIQZHN-UHFFFAOYSA-N 0 2 272.264 0.930 20 30 CCEDLN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N=c1[nH][nH]cc1C#N ZINC000610620446 363587472 /nfs/dbraw/zinc/58/74/72/363587472.db2.gz FAGJHLUVPXRDBZ-SECBINFHSA-N 0 2 281.275 0.981 20 30 CCEDLN C[C@@H]1C[C@@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CO1 ZINC000408174575 357953981 /nfs/dbraw/zinc/95/39/81/357953981.db2.gz SDDUXYJLCGIVCZ-VXNVDRBHSA-N 0 2 260.297 0.944 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)c2ccc(C#N)nc2)s1 ZINC000610725332 363604375 /nfs/dbraw/zinc/60/43/75/363604375.db2.gz WMJIEXYSGIDBKW-UHFFFAOYSA-N 0 2 291.317 0.504 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)c2ccoc2)s1 ZINC000586753016 359284436 /nfs/dbraw/zinc/28/44/36/359284436.db2.gz DKXNGQCYZXYICD-UHFFFAOYSA-N 0 2 255.280 0.830 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc(N(C)C)nc2)c1C#N ZINC000588714678 359333017 /nfs/dbraw/zinc/33/30/17/359333017.db2.gz GIQWLVKZYUXOKE-UHFFFAOYSA-N 0 2 270.296 0.725 20 30 CCEDLN CCc1nc([C@H](C)NC(=O)N=c2[nH]n(C)cc2C#N)n[nH]1 ZINC000611195591 363678917 /nfs/dbraw/zinc/67/89/17/363678917.db2.gz OFVCQSNPCDTKAZ-ZETCQYMHSA-N 0 2 288.315 0.277 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC000592848319 359953311 /nfs/dbraw/zinc/95/33/11/359953311.db2.gz VZIROTBBYBLSDQ-CYBMUJFWSA-N 0 2 291.263 0.791 20 30 CCEDLN Cc1[nH]nc(C(=O)N2CCSC[C@H]2C#N)c1O ZINC000611407415 363713977 /nfs/dbraw/zinc/71/39/77/363713977.db2.gz IRAFOEGVEHHALB-SSDOTTSWSA-N 0 2 252.299 0.505 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)N2CC[C@@](F)(C#N)C2)[nH]1 ZINC000615550870 365003313 /nfs/dbraw/zinc/00/33/13/365003313.db2.gz YDXDGPZTALLYEI-GFCCVEGCSA-N 0 2 280.307 0.924 20 30 CCEDLN COC(=O)NCCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000265033060 190153516 /nfs/dbraw/zinc/15/35/16/190153516.db2.gz GMPWNPOMZJPOCF-UHFFFAOYSA-N 0 2 276.256 0.228 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC[C@H](O)C(C)C)cc1C#N ZINC000134218027 284849272 /nfs/dbraw/zinc/84/92/72/284849272.db2.gz YVSKKZCCWMPJQO-JTQLQIEISA-N 0 2 295.364 0.715 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N1CCO[C@H](C#N)C1)c2=O ZINC000355577360 389096547 /nfs/dbraw/zinc/09/65/47/389096547.db2.gz RBWAGYBJHRGXPP-MRVPVSSYSA-N 0 2 287.279 0.038 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N1CCOC[C@H]1C#N)c2=O ZINC000358349452 389149339 /nfs/dbraw/zinc/14/93/39/389149339.db2.gz NSPONBHDAMVWKU-MRVPVSSYSA-N 0 2 287.279 0.038 20 30 CCEDLN CC(C)[C@@H](C#N)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000343636722 389268689 /nfs/dbraw/zinc/26/86/89/389268689.db2.gz BMXMFSXGSAIFTO-ZCFIWIBFSA-N 0 2 255.303 0.267 20 30 CCEDLN C[C@@H]1C[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CCO1 ZINC000345274751 389296763 /nfs/dbraw/zinc/29/67/63/389296763.db2.gz VPKMWJSZHBESPA-SFYZADRCSA-N 0 2 259.269 0.907 20 30 CCEDLN N#Cc1ccc(C(=O)NCCc2nc[nH]n2)cc1O ZINC000442653419 389852869 /nfs/dbraw/zinc/85/28/69/389852869.db2.gz VXAMUUAOLSORCV-UHFFFAOYSA-N 0 2 257.253 0.354 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3nnn(C)c3c2)c1C#N ZINC000431457866 389860058 /nfs/dbraw/zinc/86/00/58/389860058.db2.gz JOUQEPCUMGZTRW-UHFFFAOYSA-N 0 2 281.279 0.546 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000580165814 390224421 /nfs/dbraw/zinc/22/44/21/390224421.db2.gz CMSLLTDNKFWHOQ-YPMHNXCESA-N 0 2 299.334 0.829 20 30 CCEDLN Cn1cc(-c2ccc(=NC(=O)NCC3(C#N)CC3)[nH]n2)cn1 ZINC000515455058 390475796 /nfs/dbraw/zinc/47/57/96/390475796.db2.gz YNRZKXAULCQBLE-UHFFFAOYSA-N 0 2 297.322 0.724 20 30 CCEDLN Cc1cc2ncc(C(=O)N=c3[nH][nH]c(C)c3C#N)c(C)n2n1 ZINC000357154298 144065423 /nfs/dbraw/zinc/06/54/23/144065423.db2.gz DCPDGWDLKUZJFC-UHFFFAOYSA-N 0 2 295.306 0.924 20 30 CCEDLN N#Cc1cccc(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000357159568 144065788 /nfs/dbraw/zinc/06/57/88/144065788.db2.gz LUJBTENFEAWXPZ-UHFFFAOYSA-N 0 2 258.241 0.704 20 30 CCEDLN C=CCCN(C)C(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651743418 411926352 /nfs/dbraw/zinc/92/63/52/411926352.db2.gz UNWBHLVQXRLLRB-UHFFFAOYSA-N 0 2 265.317 0.254 20 30 CCEDLN N#CC1(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CCC1 ZINC000329064064 227279974 /nfs/dbraw/zinc/27/99/74/227279974.db2.gz KLUNURXROBSXAK-SECBINFHSA-N 0 2 275.312 0.910 20 30 CCEDLN C[C@]12CCC(=O)N1[C@H](C(=O)NCc1n[nH]c(=O)[nH]1)CS2 ZINC000330035615 228023722 /nfs/dbraw/zinc/02/37/22/228023722.db2.gz BVTCVLRRQLWSLI-KGFZYKRKSA-N 0 2 297.340 0.421 20 30 CCEDLN N#CCC(=O)N1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000294746977 263166947 /nfs/dbraw/zinc/16/69/47/263166947.db2.gz YRJGBXDUTNIPIZ-QMMMGPOBSA-N 0 2 281.209 0.471 20 30 CCEDLN N#CCC(=O)N1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000294746977 263166949 /nfs/dbraw/zinc/16/69/49/263166949.db2.gz YRJGBXDUTNIPIZ-QMMMGPOBSA-N 0 2 281.209 0.471 20 30 CCEDLN CC#CCN(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000341077248 263323735 /nfs/dbraw/zinc/32/37/35/263323735.db2.gz GKFAEGZBVCTJKT-UHFFFAOYSA-N 0 2 272.264 0.531 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000356833579 266183420 /nfs/dbraw/zinc/18/34/20/266183420.db2.gz KMVNFYXLIBYEIF-JTQLQIEISA-N 0 2 275.264 0.307 20 30 CCEDLN Cc1cnn(C)c1S(=O)(=O)Nc1cc(CC#N)ccn1 ZINC000560444251 327307987 /nfs/dbraw/zinc/30/79/87/327307987.db2.gz ODLSIZJXCSQHSW-UHFFFAOYSA-N 0 2 291.336 0.990 20 30 CCEDLN C=C[C@@H]1OCCC[C@H]1NS(=O)(=O)NCC(F)(F)F ZINC000451909930 331047091 /nfs/dbraw/zinc/04/70/91/331047091.db2.gz XUPQJIKWRHYLSB-SFYZADRCSA-N 0 2 288.291 0.706 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000491296643 332184133 /nfs/dbraw/zinc/18/41/33/332184133.db2.gz MRLVMAZAMOXIJA-JTQLQIEISA-N 0 2 276.248 0.775 20 30 CCEDLN C#CCN(C)C(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000491503770 332224158 /nfs/dbraw/zinc/22/41/58/332224158.db2.gz FGOZPZFIESTUEL-UHFFFAOYSA-N 0 2 257.249 0.735 20 30 CCEDLN C#CCCS(=O)(=O)[N-]C(=O)/C=C\c1[nH+]ccn1CC ZINC000492975643 332420999 /nfs/dbraw/zinc/42/09/99/332420999.db2.gz VUBCVCUJBSPRKQ-SREVYHEPSA-N 0 2 281.337 0.386 20 30 CCEDLN CCCc1nc(=NC(=O)[C@@H]([NH3+])CCCC#N)s[n-]1 ZINC000579100307 335707021 /nfs/dbraw/zinc/70/70/21/335707021.db2.gz HRCBRBJGBJHDMM-QMMMGPOBSA-N 0 2 267.358 0.872 20 30 CCEDLN C[C@@H]1C[C@@]1(C#N)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000579235047 335724956 /nfs/dbraw/zinc/72/49/56/335724956.db2.gz VSKNLCWLBNDREB-ZDMBXUJBSA-N 0 2 275.312 0.766 20 30 CCEDLN N#Cc1cncc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000581881162 336158509 /nfs/dbraw/zinc/15/85/09/336158509.db2.gz DLSOGMAMCGZTTB-MRVPVSSYSA-N 0 2 271.284 0.556 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@H](OC)CC2)CC1 ZINC000783019988 581334150 /nfs/dbraw/zinc/33/41/50/581334150.db2.gz HKFOFIFIAOOROS-HNNXBMFYSA-N 0 2 293.411 0.265 20 30 CCEDLN C[C@@H]1C[C@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)CO1 ZINC000784527912 581387187 /nfs/dbraw/zinc/38/71/87/581387187.db2.gz XKIFJMHKBJYWFS-UTLUCORTSA-N 0 2 261.281 0.737 20 30 CCEDLN C[C@@H](C#N)CN(C(=O)C[C@H]1SC(=N)NC1=O)C1CC1 ZINC000754175887 581578800 /nfs/dbraw/zinc/57/88/00/581578800.db2.gz WFKSVSHSVRSXGU-IONNQARKSA-N 0 2 280.353 0.694 20 30 CCEDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)c1ccc(C#N)cn1 ZINC000739686716 581593404 /nfs/dbraw/zinc/59/34/04/581593404.db2.gz HUSPBNVACJTPKW-UHFFFAOYSA-N 0 2 289.339 0.685 20 30 CCEDLN Cn1ncc2c1[nH]c(NN=C[C@H]1CCOC1)nc2=O ZINC000769817434 581708836 /nfs/dbraw/zinc/70/88/36/581708836.db2.gz AMPFOEGOSLXJMA-SSDOTTSWSA-N 0 2 262.273 0.503 20 30 CCEDLN Cn1ncc2c1nc(N=NC[C@H]1CCOC1)[nH]c2=O ZINC000769817434 581708837 /nfs/dbraw/zinc/70/88/37/581708837.db2.gz AMPFOEGOSLXJMA-SSDOTTSWSA-N 0 2 262.273 0.503 20 30 CCEDLN CC(C)n1ncc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1N ZINC000757808670 581710983 /nfs/dbraw/zinc/71/09/83/581710983.db2.gz ZMUOEHCQHGTBQU-UHFFFAOYSA-N 0 2 284.283 0.765 20 30 CCEDLN C=CCN(C(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(C)C ZINC000730546820 581720183 /nfs/dbraw/zinc/72/01/83/581720183.db2.gz VTUUDEJGJIOMJS-UHFFFAOYSA-N 0 2 275.312 0.494 20 30 CCEDLN CC/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC000730815865 581738376 /nfs/dbraw/zinc/73/83/76/581738376.db2.gz LOPCHQWBZFHKKS-ZETCQYMHSA-N 0 2 279.325 0.413 20 30 CCEDLN CC/N=C1/NC(=O)[C@H](CC(=O)Nc2cnccn2)S1 ZINC000730815865 581738380 /nfs/dbraw/zinc/73/83/80/581738380.db2.gz LOPCHQWBZFHKKS-ZETCQYMHSA-N 0 2 279.325 0.413 20 30 CCEDLN N#CC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCCC1 ZINC000742638093 581789254 /nfs/dbraw/zinc/78/92/54/581789254.db2.gz IIFQJOWSAHGYOA-ZETCQYMHSA-N 0 2 266.326 0.495 20 30 CCEDLN C#CCCCCCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000760256945 581851862 /nfs/dbraw/zinc/85/18/62/581851862.db2.gz PKOJYMIVBLSAKX-UHFFFAOYSA-N 0 2 288.307 0.808 20 30 CCEDLN N#Cc1cccc(CNC(=O)C[C@@H]2SC(=N)NC2=O)c1 ZINC000745427366 581875882 /nfs/dbraw/zinc/87/58/82/581875882.db2.gz IFQNJFPBZUPKEF-JTQLQIEISA-N 0 2 288.332 0.731 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[NH+]1C[C@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738602209 581940470 /nfs/dbraw/zinc/94/04/70/581940470.db2.gz MQBLGQSNRGSWJN-SDDRHHMPSA-N 0 2 296.371 0.820 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-])C1CC1 ZINC000737560041 581979693 /nfs/dbraw/zinc/97/96/93/581979693.db2.gz PPTTXVGHIDUILG-FZMZJTMJSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-])C1CC1 ZINC000737560041 581979694 /nfs/dbraw/zinc/97/96/94/581979694.db2.gz PPTTXVGHIDUILG-FZMZJTMJSA-N 0 2 279.340 0.734 20 30 CCEDLN CNc1ncc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)s1 ZINC000763703864 582010238 /nfs/dbraw/zinc/01/02/38/582010238.db2.gz XFIRMAWODLDJRC-UHFFFAOYSA-N 0 2 273.281 0.904 20 30 CCEDLN C=CCNC(=O)[C@H](C)[NH+]1C[C@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494772 582055995 /nfs/dbraw/zinc/05/59/95/582055995.db2.gz DTXNZJCFXQHCBA-DCAQKATOSA-N 0 2 269.345 0.750 20 30 CCEDLN O=C(NC[C@H](O)C(F)(F)F)[C@@H](F)C(F)(F)F ZINC000764608947 582058108 /nfs/dbraw/zinc/05/81/08/582058108.db2.gz FGFRDJCMLHZRHQ-STHAYSLISA-N 0 2 257.105 0.926 20 30 CCEDLN O=C(NC[C@H](O)C(F)(F)F)C(F)C(F)(F)F ZINC000764608947 582058114 /nfs/dbraw/zinc/05/81/14/582058114.db2.gz FGFRDJCMLHZRHQ-STHAYSLISA-N 0 2 257.105 0.926 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](NC(=O)[O-])C1)C1CC1 ZINC000738596090 582064431 /nfs/dbraw/zinc/06/44/31/582064431.db2.gz FVJCEWWBPQDAKM-MFKMUULPSA-N 0 2 280.328 0.137 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@@H](NC(=O)[O-])C1)C1CC1 ZINC000738596090 582064433 /nfs/dbraw/zinc/06/44/33/582064433.db2.gz FVJCEWWBPQDAKM-MFKMUULPSA-N 0 2 280.328 0.137 20 30 CCEDLN CC(=NOCC(N)=O)c1cc(C(=O)[O-])c(C)[nH+]c1C ZINC000776726617 582087838 /nfs/dbraw/zinc/08/78/38/582087838.db2.gz RWSKBUZHWBHGCP-UHFFFAOYSA-N 0 2 265.269 0.623 20 30 CCEDLN C[N@H+](CCC(=O)[O-])CCS(=O)(=O)c1cccc(C#N)c1 ZINC000163335332 597387321 /nfs/dbraw/zinc/38/73/21/597387321.db2.gz LDYGDVKHQCOCKW-UHFFFAOYSA-N 0 2 296.348 0.738 20 30 CCEDLN C[N@@H+](CCC(=O)[O-])CCS(=O)(=O)c1cccc(C#N)c1 ZINC000163335332 597387323 /nfs/dbraw/zinc/38/73/23/597387323.db2.gz LDYGDVKHQCOCKW-UHFFFAOYSA-N 0 2 296.348 0.738 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000819835522 598226050 /nfs/dbraw/zinc/22/60/50/598226050.db2.gz WBLFJKXBWUHSNQ-ZANVPECISA-N 0 2 276.296 0.319 20 30 CCEDLN C#CCSCC(=O)NOC(C)(C)C(=O)OCC ZINC000897890949 613013069 /nfs/dbraw/zinc/01/30/69/613013069.db2.gz KMRCAQRWYQXNIU-UHFFFAOYSA-N 0 2 259.327 0.742 20 30 CCEDLN C[C@]1(C#N)CCC[N@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC000833551529 605419665 /nfs/dbraw/zinc/41/96/65/605419665.db2.gz NYLHHHYARSWTAY-CYBMUJFWSA-N 0 2 277.328 0.531 20 30 CCEDLN C[C@]1(C#N)CCC[N@@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC000833551529 605419667 /nfs/dbraw/zinc/41/96/67/605419667.db2.gz NYLHHHYARSWTAY-CYBMUJFWSA-N 0 2 277.328 0.531 20 30 CCEDLN N#CCN1CC[NH+](Cc2ccc(NC(=O)[O-])nc2)CC1 ZINC000833967283 605583195 /nfs/dbraw/zinc/58/31/95/605583195.db2.gz PREFQSVMFHKPKQ-UHFFFAOYSA-N 0 2 275.312 0.813 20 30 CCEDLN Cc1cc(C)n(N=CC2CC2)c(=O)c1-c1nn[nH]n1 ZINC000826265400 607885407 /nfs/dbraw/zinc/88/54/07/607885407.db2.gz XQNWXTRPNPESQR-UHFFFAOYSA-N 0 2 258.285 0.889 20 30 CCEDLN C#CC[C@H]1CCCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC000843674682 613072171 /nfs/dbraw/zinc/07/21/71/613072171.db2.gz JTJAIUWEGGAUMS-NSHDSACASA-N 0 2 299.334 0.333 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](CSC)C(=O)[O-] ZINC000910874356 613201486 /nfs/dbraw/zinc/20/14/86/613201486.db2.gz VUJZDRABXHQEOW-UWVGGRQHSA-N 0 2 270.354 0.016 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CSC)C(=O)[O-] ZINC000910874356 613201487 /nfs/dbraw/zinc/20/14/87/613201487.db2.gz VUJZDRABXHQEOW-UWVGGRQHSA-N 0 2 270.354 0.016 20 30 CCEDLN C/C(=C/CN(CCC#N)CC[NH+]1CCOCC1)C(=O)[O-] ZINC000825729983 613241463 /nfs/dbraw/zinc/24/14/63/613241463.db2.gz PAKPGXUSOZHWHF-DXNYSGJVSA-N 0 2 281.356 0.565 20 30 CCEDLN C=CC[C@@H]1CCN1C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000890558185 613409011 /nfs/dbraw/zinc/40/90/11/613409011.db2.gz OKZFOTIZTPQHNV-SECBINFHSA-N 0 2 273.296 0.248 20 30 CCEDLN C=CCn1cc(CNC(=O)C(F)C(F)(F)F)nn1 ZINC000819607023 613435289 /nfs/dbraw/zinc/43/52/89/613435289.db2.gz XBFGLGSROVRXJZ-ZETCQYMHSA-N 0 2 266.198 0.981 20 30 CCEDLN C=CCn1cc(CNC(=O)[C@H](F)C(F)(F)F)nn1 ZINC000819607023 613435290 /nfs/dbraw/zinc/43/52/90/613435290.db2.gz XBFGLGSROVRXJZ-ZETCQYMHSA-N 0 2 266.198 0.981 20 30 CCEDLN C=CCC[C@@H](NC(=O)CCc1[nH]cc[nH+]1)C(=O)[O-] ZINC000909711734 613584505 /nfs/dbraw/zinc/58/45/05/613584505.db2.gz FKBDMMVHPGVGQN-SECBINFHSA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCN1CCN(c2nccnc2-c2nn[nH]n2)C[C@@H]1C ZINC000819751123 613721473 /nfs/dbraw/zinc/72/14/73/613721473.db2.gz QORMPNSBYITAIZ-JTQLQIEISA-N 0 2 286.343 0.353 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909771554 613882533 /nfs/dbraw/zinc/88/25/33/613882533.db2.gz NXVGPPSUBOLJIR-MNOVXSKESA-N 0 2 293.323 0.218 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1cccc(OC)n1)C(=O)[O-] ZINC000901808877 613882840 /nfs/dbraw/zinc/88/28/40/613882840.db2.gz LYZXIVXWCQRAEJ-NSHDSACASA-N 0 2 266.297 0.836 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845499087 613886145 /nfs/dbraw/zinc/88/61/45/613886145.db2.gz OZBKRMMMFFRRMJ-UHFFFAOYSA-N 0 2 283.353 0.394 20 30 CCEDLN CC(C)NC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850761918 613930634 /nfs/dbraw/zinc/93/06/34/613930634.db2.gz SSHHMBHWFDDXQS-VIFPVBQESA-N 0 2 260.297 0.676 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000826676405 614180081 /nfs/dbraw/zinc/18/00/81/614180081.db2.gz HZJLKCFBPKTLJW-CYBMUJFWSA-N 0 2 267.329 0.590 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000826676405 614180084 /nfs/dbraw/zinc/18/00/84/614180084.db2.gz HZJLKCFBPKTLJW-CYBMUJFWSA-N 0 2 267.329 0.590 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825995471 614180652 /nfs/dbraw/zinc/18/06/52/614180652.db2.gz QGOIILWPOFLOGQ-LERXQTSPSA-N 0 2 299.346 0.928 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825995471 614180653 /nfs/dbraw/zinc/18/06/53/614180653.db2.gz QGOIILWPOFLOGQ-LERXQTSPSA-N 0 2 299.346 0.928 20 30 CCEDLN CCOCCO[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122759979 615293196 /nfs/dbraw/zinc/29/31/96/615293196.db2.gz BSJYGODIJMMVHR-QWRGUYRKSA-N 0 2 293.323 0.753 20 30 CCEDLN CC[C@@H](C#N)NS(=O)(=O)N=S1(=O)CCCC1 ZINC000906062477 615366547 /nfs/dbraw/zinc/36/65/47/615366547.db2.gz ZNEHFTFPGTXLMC-QMMMGPOBSA-N 0 2 265.360 0.385 20 30 CCEDLN CN(C(=O)[O-])[C@H]1CC[N@H+](CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000827881504 615845874 /nfs/dbraw/zinc/84/58/74/615845874.db2.gz FBBUDRULTFJESY-SMDDNHRTSA-N 0 2 294.355 0.479 20 30 CCEDLN CN(C(=O)[O-])[C@H]1CC[N@@H+](CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000827881504 615845875 /nfs/dbraw/zinc/84/58/75/615845875.db2.gz FBBUDRULTFJESY-SMDDNHRTSA-N 0 2 294.355 0.479 20 30 CCEDLN CN(C)C[C@](C)(C#N)NC(=O)C(F)C(F)(F)F ZINC000844526061 615950534 /nfs/dbraw/zinc/95/05/34/615950534.db2.gz AXWBVOAELKQYCP-XPUUQOCRSA-N 0 2 255.215 0.847 20 30 CCEDLN CCn1ccc(CC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000845491077 616029029 /nfs/dbraw/zinc/02/90/29/616029029.db2.gz DAOOKOSWBGJCSL-NSHDSACASA-N 0 2 285.307 0.771 20 30 CCEDLN C#CC[NH+]1CCCC[C@H]1CNC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC001024807278 623450397 /nfs/dbraw/zinc/45/03/97/623450397.db2.gz AZYWDEPSAYSXIC-LSDHHAIUSA-N 0 2 293.411 0.311 20 30 CCEDLN CCC[C@H](C#N)NS(=O)(=O)N=[S@@](C)(=O)CC ZINC000906061405 634955251 /nfs/dbraw/zinc/95/52/51/634955251.db2.gz RGHXZRMXPVNDBS-GLEZIHRCSA-N 0 2 267.376 0.631 20 30 CCEDLN C[S@@](=O)(=NS(=O)(=O)NCC#N)C1CCCCC1 ZINC000906060728 634955055 /nfs/dbraw/zinc/95/50/55/634955055.db2.gz LWLMQKAQBDJKFZ-INIZCTEOSA-N 0 2 279.387 0.775 20 30 CCEDLN O=[N+]([O-])c1ccc(O)c(C=NN[C@H]2CCS(=O)(=O)C2)c1 ZINC000916240202 637893983 /nfs/dbraw/zinc/89/39/83/637893983.db2.gz XNFMMCHXRPSGOA-VIFPVBQESA-N 0 2 299.308 0.411 20 30 CCEDLN O=C(N[C@@H]1CCN(O)C1=O)c1cc(F)c(O)c(F)c1 ZINC000820175227 641478602 /nfs/dbraw/zinc/47/86/02/641478602.db2.gz VLSXAPHPVYAPNJ-MRVPVSSYSA-N 0 2 272.207 0.390 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2ccnc(C#N)n2)C1 ZINC000866283593 645513775 /nfs/dbraw/zinc/51/37/75/645513775.db2.gz YBWMNLBXORXRCH-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2C[C@@H]3CCC[C@H]3O2)c1=O ZINC000871674635 646168150 /nfs/dbraw/zinc/16/81/50/646168150.db2.gz FQABKSVEKJHTMB-INTQDDNPSA-N 0 2 261.281 0.366 20 30 CCEDLN CC[C@@H](O)C(=O)Oc1[nH]c(=O)nc2cccc(C#N)c21 ZINC001234511378 806265108 /nfs/dbraw/zinc/26/51/08/806265108.db2.gz OGUCNIGWAXEVTG-SECBINFHSA-N 0 2 273.248 0.883 20 30 CCEDLN Cn1c(Cl)cnc1[C@@H](C#N)C(=O)[C@@H]1COC(=O)N1 ZINC001123335955 799391859 /nfs/dbraw/zinc/39/18/59/799391859.db2.gz AGOIIRNITXIOEO-WDSKDSINSA-N 0 2 268.660 0.358 20 30 CCEDLN C#CC[N@@H+](C)C[C@H]1CCCCN1C(=O)[C@@H]1C[NH+](C)CCO1 ZINC001157747434 801469652 /nfs/dbraw/zinc/46/96/52/801469652.db2.gz HAPFKNHJXJCKMO-CABCVRRESA-N 0 2 293.411 0.263 20 30 CCEDLN N#Cc1cnc(Nc2c(O)[nH]c(=O)[nH]c2=S)c(Cl)c1 ZINC001160847072 802028255 /nfs/dbraw/zinc/02/82/55/802028255.db2.gz ACAHVLPVJQXBBS-LURJTMIESA-N 0 2 295.711 0.554 20 30 CCEDLN C=CCC(F)(F)C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC001160880044 802040865 /nfs/dbraw/zinc/04/08/65/802040865.db2.gz SVKIGIOQVLKADD-UHFFFAOYSA-N 0 2 260.244 0.771 20 30 CCEDLN CC(C)(CC#N)CNC(=O)C[C@H]1SC(=N)NC1=O ZINC001161259582 802115663 /nfs/dbraw/zinc/11/56/63/802115663.db2.gz KPBCTEQSLHRNFD-SSDOTTSWSA-N 0 2 268.342 0.599 20 30 CCEDLN C[N@@H+]1C[C@@H]2COC[C@H](C1)N2C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001272094716 814972742 /nfs/dbraw/zinc/97/27/42/814972742.db2.gz ZIPZAXGPXMPCPW-OKILXGFUSA-N 0 2 289.355 0.578 20 30 CCEDLN C[N@H+]1C[C@@H]2COC[C@H](C1)N2C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001272094716 814972748 /nfs/dbraw/zinc/97/27/48/814972748.db2.gz ZIPZAXGPXMPCPW-OKILXGFUSA-N 0 2 289.355 0.578 20 30 CCEDLN N#Cc1cc(NC(=O)[C@@H]2COCC[NH2+]2)c([O-])cc1F ZINC001219068560 804189813 /nfs/dbraw/zinc/18/98/13/804189813.db2.gz YGSKVIJNJXIJED-JTQLQIEISA-N 0 2 265.244 0.330 20 30 CCEDLN COC(=O)c1cc(=O)[nH]c(OC2=C(C)O[C@@H](C)C2=O)n1 ZINC001225734120 805154989 /nfs/dbraw/zinc/15/49/89/805154989.db2.gz IJLBDOKILGFTRF-YFKPBYRVSA-N 0 2 280.236 0.567 20 30 CCEDLN C#C[C@H](Oc1[nH]c(=O)cc(C)c1C#N)C(=O)OCC ZINC001226222671 805206894 /nfs/dbraw/zinc/20/68/94/805206894.db2.gz GJFXQRHFEOKADC-JTQLQIEISA-N 0 2 260.249 0.911 20 30 CCEDLN Cc1cc(=O)[nH]c(OC[C@@H]2COCCO2)c1C#N ZINC001226221044 805207665 /nfs/dbraw/zinc/20/76/65/805207665.db2.gz HDKOYFYBKAQQQK-VIFPVBQESA-N 0 2 250.254 0.762 20 30 CCEDLN N#C[C@H]1CC[C@@H](Oc2[nH]c(=O)nc3c(=O)[nH]c(=O)[nH]c32)C1 ZINC001226885570 805291071 /nfs/dbraw/zinc/29/10/71/805291071.db2.gz AASWWBAHMCXFOT-NTSWFWBYSA-N 0 2 289.251 0.608 20 30 CCEDLN C=CCCCC(=O)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001228928135 805491135 /nfs/dbraw/zinc/49/11/35/805491135.db2.gz WGISWKHIQAPUPS-UHFFFAOYSA-N 0 2 293.371 0.947 20 30 CCEDLN CNC(=O)c1cc(C#N)cc(C)c1NS(=O)(=O)N(C)C ZINC001251097890 807663649 /nfs/dbraw/zinc/66/36/49/807663649.db2.gz GKEJJDKVZUZHBG-UHFFFAOYSA-N 0 2 296.352 0.445 20 30 CCEDLN N#Cc1cccc(S(=O)(=O)Nc2nnco2)c1 ZINC001259117385 808732282 /nfs/dbraw/zinc/73/22/82/808732282.db2.gz KFRGDSORGASEDK-UHFFFAOYSA-N 0 2 250.239 0.742 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cccc(C#N)c1 ZINC001259127690 808734677 /nfs/dbraw/zinc/73/46/77/808734677.db2.gz YXBGKUKQBMYXFE-NSHDSACASA-N 0 2 293.304 0.292 20 30 CCEDLN C#CC[N@H+]1CC[C@H](N(C)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033010057 818422456 /nfs/dbraw/zinc/42/24/56/818422456.db2.gz QBWBYZLMDVMEGH-JTQLQIEISA-N 0 2 262.313 0.203 20 30 CCEDLN C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033010057 818422462 /nfs/dbraw/zinc/42/24/62/818422462.db2.gz QBWBYZLMDVMEGH-JTQLQIEISA-N 0 2 262.313 0.203 20 30 CCEDLN CC#CC[N@H+]1CC[C@H]1CN(C)C(=O)c1ccc2n[nH]nc2n1 ZINC001085630638 821862454 /nfs/dbraw/zinc/86/24/54/821862454.db2.gz AAKVBTCAOBZTFP-NSHDSACASA-N 0 2 298.350 0.523 20 30 CCEDLN N#C[C@@H](Cc1cccs1)C(=O)NCc1nn[nH]n1 ZINC001177916737 842708079 /nfs/dbraw/zinc/70/80/79/842708079.db2.gz ZPNJZKAUUGPEQA-SSDOTTSWSA-N 0 2 262.298 0.260 20 30 CCEDLN C=C(C)C[C@@H](NC(C)=O)C(=O)N[C@H](C)c1nn(C)cc1O ZINC001179926901 843081524 /nfs/dbraw/zinc/08/15/24/843081524.db2.gz PKTNQNJZXAXTRO-MWLCHTKSSA-N 0 2 294.355 0.774 20 30 CCEDLN N#Cc1ccnnc1NC(=O)C(CO)C(F)(F)F ZINC001183277723 843988577 /nfs/dbraw/zinc/98/85/77/843988577.db2.gz BDJYYRDTFYPRTL-ZCFIWIBFSA-N 0 2 260.175 0.458 20 30 CCEDLN N#Cc1ccnnc1NC(=O)[C@@H](CO)C(F)(F)F ZINC001183277723 843988579 /nfs/dbraw/zinc/98/85/79/843988579.db2.gz BDJYYRDTFYPRTL-ZCFIWIBFSA-N 0 2 260.175 0.458 20 30 CCEDLN C#Cc1cnc(NC(=O)C(CO)C(F)(F)F)c(C#C)n1 ZINC001183278964 843988817 /nfs/dbraw/zinc/98/88/17/843988817.db2.gz KBISTFRLGGWWOQ-QMMMGPOBSA-N 0 2 283.209 0.549 20 30 CCEDLN C#Cc1cnc(NC(=O)[C@H](CO)C(F)(F)F)c(C#C)n1 ZINC001183278964 843988822 /nfs/dbraw/zinc/98/88/22/843988822.db2.gz KBISTFRLGGWWOQ-QMMMGPOBSA-N 0 2 283.209 0.549 20 30 CCEDLN COC(=O)[C@H](CS)NC(=O)c1ccc(F)c(F)c1O ZINC001192812046 845915030 /nfs/dbraw/zinc/91/50/30/845915030.db2.gz ZXCPVTYMSSDBNM-ZETCQYMHSA-N 0 2 291.275 0.872 20 30 CCEDLN Cc1cc2ncc(NS(=O)(=O)CC#N)cn2n1 ZINC001192939017 845943562 /nfs/dbraw/zinc/94/35/62/845943562.db2.gz KPKRQQQZGYQOOJ-UHFFFAOYSA-N 0 2 251.271 0.303 20 30 CCEDLN N#CCS(=O)(=O)Nc1cccc2c1NC(=O)CC2 ZINC001192986301 845944688 /nfs/dbraw/zinc/94/46/88/845944688.db2.gz WMJFXFWTGLFUPA-UHFFFAOYSA-N 0 2 265.294 0.837 20 30 CCEDLN N#Cc1cccc(C(=O)n2c(=N)c(N)cnc2Cl)c1O ZINC001193643170 846135524 /nfs/dbraw/zinc/13/55/24/846135524.db2.gz YSFLDEOKPUOIFT-UHFFFAOYSA-N 0 2 289.682 0.864 20 30 CCEDLN C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)CCCn2cc[nH+]c2C)C1 ZINC001196919765 846814985 /nfs/dbraw/zinc/81/49/85/846814985.db2.gz NJJXHAWKMUXGOA-ZIAGYGMSSA-N 0 2 292.383 0.319 20 30 CCEDLN C=C(C)C[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc(C)[nH]2)C1 ZINC001047326322 851717067 /nfs/dbraw/zinc/71/70/67/851717067.db2.gz SZEHMPGWLBPAEB-STQMWFEESA-N 0 2 278.356 0.411 20 30 CCEDLN C=C(C)C[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc(C)[nH]2)C1 ZINC001047326322 851717072 /nfs/dbraw/zinc/71/70/72/851717072.db2.gz SZEHMPGWLBPAEB-STQMWFEESA-N 0 2 278.356 0.411 20 30 CCEDLN C=CC[C@@H](NC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644477 856805091 /nfs/dbraw/zinc/80/50/91/856805091.db2.gz KQVNFIGHEVMVOR-SKDRFNHKSA-N 0 2 292.339 0.936 20 30 CCEDLN C=CC[C@@H](NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644477 856805097 /nfs/dbraw/zinc/80/50/97/856805097.db2.gz KQVNFIGHEVMVOR-SKDRFNHKSA-N 0 2 292.339 0.936 20 30 CCEDLN C[C@@H](C#N)C(=O)N[C@@H](C)CCNC(=O)c1[nH]ncc1F ZINC001078247604 898310800 /nfs/dbraw/zinc/31/08/00/898310800.db2.gz FLYJKGWFLAJNCZ-YUMQZZPRSA-N 0 2 281.291 0.333 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ncccc1N(C)C ZINC001193110832 900033839 /nfs/dbraw/zinc/03/38/39/900033839.db2.gz CACCJOSMJNNZLF-QMMMGPOBSA-N 0 2 254.315 0.801 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@H](C)CCCNC(=O)c1[nH]ncc1F ZINC001280864184 904162141 /nfs/dbraw/zinc/16/21/41/904162141.db2.gz JPJIGFKWYVRMJD-RKDXNWHRSA-N 0 2 295.318 0.723 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CCOc2ccc(F)cc2)c1=O ZINC001413926908 915063983 /nfs/dbraw/zinc/06/39/83/915063983.db2.gz BKKAPBQZQWUOOU-UHFFFAOYSA-N 0 2 275.239 0.626 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@H]2CC2(Cl)Cl)c(C#N)c1=O ZINC001336444331 920777182 /nfs/dbraw/zinc/77/71/82/920777182.db2.gz HYIFKRTWUBISQB-YFKPBYRVSA-N 0 2 289.122 0.551 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1cn2c(cccc2C)[nH+]1 ZINC001342608784 923024104 /nfs/dbraw/zinc/02/41/04/923024104.db2.gz YIJKYNSFPWLCCY-SECBINFHSA-N 0 2 256.265 0.711 20 30 CCEDLN CN1CC[C@H](C(=O)[C@H](C#N)c2cccc(F)n2)C1=O ZINC001342670679 923047071 /nfs/dbraw/zinc/04/70/71/923047071.db2.gz BJVFHGSEJIKDNN-RKDXNWHRSA-N 0 2 261.256 0.875 20 30 CCEDLN COc1ccc(CC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)nc1 ZINC001342893065 923126588 /nfs/dbraw/zinc/12/65/88/923126588.db2.gz BFDIUANCGKQIQE-LBPRGKRZSA-N 0 2 298.302 0.958 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC=C(c3ccccc3)C2)c(C#N)c1=O ZINC001421089362 924145628 /nfs/dbraw/zinc/14/56/28/924145628.db2.gz PBFPBCHYFOZVBR-UHFFFAOYSA-N 0 2 294.314 0.849 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC001354046438 925995887 /nfs/dbraw/zinc/99/58/87/925995887.db2.gz BJTFMENLQFUQPX-ZJUUUORDSA-N 0 2 263.297 0.591 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)N(C)c1nccn1C ZINC001362484818 928080404 /nfs/dbraw/zinc/08/04/04/928080404.db2.gz VSNRABKWVZRGRA-UHFFFAOYSA-N 0 2 271.280 0.977 20 30 CCEDLN N#Cc1c[n-]n2c1nc(C[N@@H+]1CC[C@@]13CCOC3)cc2=O ZINC001363261693 929042920 /nfs/dbraw/zinc/04/29/20/929042920.db2.gz HIXPFTAMOVTEJD-AWEZNQCLSA-N 0 2 285.307 0.671 20 30 CCEDLN N#Cc1c[n-]n2c1nc(C[N@H+]1CC[C@@]13CCOC3)cc2=O ZINC001363261693 929042933 /nfs/dbraw/zinc/04/29/33/929042933.db2.gz HIXPFTAMOVTEJD-AWEZNQCLSA-N 0 2 285.307 0.671 20 30 CCEDLN C[C@@H](NC(=O)c1cc(C#N)ccn1)c1nn(C)cc1O ZINC001363668513 929469163 /nfs/dbraw/zinc/46/91/63/929469163.db2.gz UFENANCEOHGCMH-MRVPVSSYSA-N 0 2 271.280 0.883 20 30 CCEDLN CC[C@@H]1COCC[N@@H+]1CCNC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC001589626750 949488260 /nfs/dbraw/zinc/48/82/60/949488260.db2.gz QADVKXKHAYWMCJ-BXUZGUMPSA-N 0 2 297.355 0.218 20 30 CCEDLN CC[C@@H]1COCC[N@H+]1CCNC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC001589626750 949488267 /nfs/dbraw/zinc/48/82/67/949488267.db2.gz QADVKXKHAYWMCJ-BXUZGUMPSA-N 0 2 297.355 0.218 20 30 CCEDLN N#Cc1cccc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC000019400319 957109031 /nfs/dbraw/zinc/10/90/31/957109031.db2.gz NRDIKMOZXWCIPE-GFCCVEGCSA-N 0 2 284.275 0.707 20 30 CCEDLN N#Cc1cccc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC000019400319 957109041 /nfs/dbraw/zinc/10/90/41/957109041.db2.gz NRDIKMOZXWCIPE-GFCCVEGCSA-N 0 2 284.275 0.707 20 30 CCEDLN C=CC[N@H+](CN1C[C@H](C(=O)[O-])CC1=O)[C@@H](C)COC ZINC001588464434 958491827 /nfs/dbraw/zinc/49/18/27/958491827.db2.gz QPDMUGVMSWRILY-WDEREUQCSA-N 0 2 270.329 0.400 20 30 CCEDLN C=CC[N@@H+](CN1C[C@H](C(=O)[O-])CC1=O)[C@@H](C)COC ZINC001588464434 958491836 /nfs/dbraw/zinc/49/18/36/958491836.db2.gz QPDMUGVMSWRILY-WDEREUQCSA-N 0 2 270.329 0.400 20 30 CCEDLN Cc1cccc([C@@H]([NH2+]CC(=O)NCCC#N)C(=O)[O-])c1 ZINC001594399368 958827697 /nfs/dbraw/zinc/82/76/97/958827697.db2.gz NNVHGFUYXILPST-CYBMUJFWSA-N 0 2 275.308 0.740 20 30 CCEDLN CC[C@H](C(=O)[O-])[N@H+](C)Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573767387 960623556 /nfs/dbraw/zinc/62/35/56/960623556.db2.gz ASYOZNFWDKVNNY-SNVBAGLBSA-N 0 2 289.295 0.602 20 30 CCEDLN CC[C@H](C(=O)[O-])[N@@H+](C)Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573767387 960623571 /nfs/dbraw/zinc/62/35/71/960623571.db2.gz ASYOZNFWDKVNNY-SNVBAGLBSA-N 0 2 289.295 0.602 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC001573333052 962850063 /nfs/dbraw/zinc/85/00/63/962850063.db2.gz WJICGNNEFJTAPS-LLVKDONJSA-N 0 2 278.312 0.304 20 30 CCEDLN C[C@@H](C[NH+]1CCOCC1)Nc1ccc(C(=O)[O-])nc1C#N ZINC001592624763 978600944 /nfs/dbraw/zinc/60/09/44/978600944.db2.gz LRXVKICVXYDBMV-JTQLQIEISA-N 0 2 290.323 0.784 20 30 CCEDLN C=CCC1(O)CC[NH+](Cn2cc(C(=O)[O-])nn2)CC1 ZINC001588769125 984132228 /nfs/dbraw/zinc/13/22/28/984132228.db2.gz LVORMOHMYPBZGI-UHFFFAOYSA-N 0 2 266.301 0.337 20 30 CCEDLN C=CCN1CC[C@H]([N@H+]2CCc3[nH]nc(C(=O)[O-])c3C2)C1=O ZINC001588839976 984351203 /nfs/dbraw/zinc/35/12/03/984351203.db2.gz YGTIDWODCGZNIJ-NSHDSACASA-N 0 2 290.323 0.253 20 30 CCEDLN C=CCN1CC[C@H]([N@@H+]2CCc3[nH]nc(C(=O)[O-])c3C2)C1=O ZINC001588839976 984351207 /nfs/dbraw/zinc/35/12/07/984351207.db2.gz YGTIDWODCGZNIJ-NSHDSACASA-N 0 2 290.323 0.253 20 30 CCEDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CCCC#N ZINC001598754794 995700494 /nfs/dbraw/zinc/70/04/94/995700494.db2.gz YUQHZHPRYBIQBZ-ZJUUUORDSA-N 0 2 254.286 0.628 20 30 CCEDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@H+]1CCCC#N ZINC001598754794 995700505 /nfs/dbraw/zinc/70/05/05/995700505.db2.gz YUQHZHPRYBIQBZ-ZJUUUORDSA-N 0 2 254.286 0.628 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)c1cnc2n1CCCC2 ZINC000601638367 362335544 /nfs/dbraw/zinc/33/55/44/362335544.db2.gz HDURPPNPYUMXFH-UHFFFAOYSA-N 0 2 256.269 0.488 20 30 CCEDLN N#Cc1ccc(CCC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000358357775 232087301 /nfs/dbraw/zinc/08/73/01/232087301.db2.gz ONMBJAZWUIKLOB-UHFFFAOYSA-N 0 2 271.280 0.631 20 30 CCEDLN Cc1nnc(NS(=O)(=O)c2cncc(C#N)c2)s1 ZINC000311120817 137074012 /nfs/dbraw/zinc/07/40/12/137074012.db2.gz HDNVUAAVSQIDSK-UHFFFAOYSA-N 0 2 281.322 0.914 20 30 CCEDLN N#Cc1nc(NC(=O)c2cccc(C(N)=O)c2)[nH]c1C#N ZINC000026266462 348093896 /nfs/dbraw/zinc/09/38/96/348093896.db2.gz URUXNKFYRRQMAW-UHFFFAOYSA-N 0 2 280.247 0.504 20 30 CCEDLN C[C@H](OC[C@H]1CCCO1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000069127826 348832381 /nfs/dbraw/zinc/83/23/81/348832381.db2.gz WHPFLQIFPGQNBP-DTWKUNHWSA-N 0 2 289.295 0.676 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2cnoc2)cn1 ZINC000165002283 350786083 /nfs/dbraw/zinc/78/60/83/350786083.db2.gz UYTXBUPIWIPVAJ-UHFFFAOYSA-N 0 2 250.239 0.742 20 30 CCEDLN Cc1cc(S(=O)(=O)Nc2nnn(C)n2)ccc1C#N ZINC000235906828 352189247 /nfs/dbraw/zinc/18/92/47/352189247.db2.gz ZNENRVWTDWZBKB-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN N#Cc1ccc(OCC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000359795950 356895767 /nfs/dbraw/zinc/89/57/67/356895767.db2.gz FDGXDWSXSFXMRO-UHFFFAOYSA-N 0 2 273.252 0.077 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1C[C@]12CCOC2 ZINC000377124829 357540062 /nfs/dbraw/zinc/54/00/62/357540062.db2.gz ZFKUSRHNYVGIKV-HZMBPMFUSA-N 0 2 272.308 0.946 20 30 CCEDLN C#CCN(C)C(=O)C(=O)N=c1ncn(C2CCCCC2)[nH]1 ZINC000491474237 358294719 /nfs/dbraw/zinc/29/47/19/358294719.db2.gz LEMPWPMVSYGSDH-UHFFFAOYSA-N 0 2 289.339 0.235 20 30 CCEDLN N#Cc1sccc1N1CC[NH+](CC(=O)[O-])CC1 ZINC000595881682 360689521 /nfs/dbraw/zinc/68/95/21/360689521.db2.gz FJQPDSUYNYENMV-UHFFFAOYSA-N 0 2 251.311 0.826 20 30 CCEDLN Cc1nc(=NC(=O)NCCc2ccc(C#N)cc2)[nH]n1C ZINC000596917378 360978245 /nfs/dbraw/zinc/97/82/45/360978245.db2.gz APKXOCOMYCINOA-UHFFFAOYSA-N 0 2 284.323 0.781 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CCC(=O)C1 ZINC000564658670 291292340 /nfs/dbraw/zinc/29/23/40/291292340.db2.gz JBRIPRAUQIJNSJ-MRVPVSSYSA-N 0 2 258.281 0.888 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2C[C@H]3CC(=O)[C@@H]2C3)c1C#N ZINC000633666714 371666681 /nfs/dbraw/zinc/66/66/81/371666681.db2.gz VHDRHCZRCBREMJ-DJLDLDEBSA-N 0 2 258.281 0.565 20 30 CCEDLN C=CC[C@H](CC)NC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640337394 376330860 /nfs/dbraw/zinc/33/08/60/376330860.db2.gz NCHGJDXQTUOTPC-VIFPVBQESA-N 0 2 277.328 0.734 20 30 CCEDLN C=CCOCCCC(=O)N1CCC[C@@H](CNC(N)=O)C1 ZINC000266286609 190245983 /nfs/dbraw/zinc/24/59/83/190245983.db2.gz XTOGQMMCGRVELN-LBPRGKRZSA-N 0 2 283.372 0.876 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@@H](C)C2(S(C)(=O)=O)CC2)nn1 ZINC000657463706 412999626 /nfs/dbraw/zinc/99/96/26/412999626.db2.gz GCGWUDAQEJWJAE-NSHDSACASA-N 0 2 298.412 0.910 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000185920723 388818419 /nfs/dbraw/zinc/81/84/19/388818419.db2.gz KKASXNZWEPXESB-QMMMGPOBSA-N 0 2 266.253 0.967 20 30 CCEDLN C#CCCCC(=O)O[C@@H](C)c1cn(CC(=O)OC)nn1 ZINC000190718758 388997566 /nfs/dbraw/zinc/99/75/66/388997566.db2.gz QMYSDXKNSORPEI-JTQLQIEISA-N 0 2 279.296 0.859 20 30 CCEDLN N#C[C@@H]1COCCN1CC(=O)NOCc1ccccc1 ZINC000093194008 389035354 /nfs/dbraw/zinc/03/53/54/389035354.db2.gz IJHWPJUJQMRIKJ-CYBMUJFWSA-N 0 2 275.308 0.459 20 30 CCEDLN CC(C)[C@@H](C#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000343664352 389269713 /nfs/dbraw/zinc/26/97/13/389269713.db2.gz MPGKLMLFDVNBLW-SNVBAGLBSA-N 0 2 273.296 0.952 20 30 CCEDLN COCCS(=O)(=O)Nc1ccn(CCC#N)n1 ZINC000348734873 389389724 /nfs/dbraw/zinc/38/97/24/389389724.db2.gz LBXVKSSEISBZGY-UHFFFAOYSA-N 0 2 258.303 0.185 20 30 CCEDLN CC#CCS(=O)(=O)[N-]C(=O)/C=C\c1[nH+]ccn1CC ZINC000493350406 390123827 /nfs/dbraw/zinc/12/38/27/390123827.db2.gz IZULVEDRMDCPIN-SREVYHEPSA-N 0 2 281.337 0.386 20 30 CCEDLN C#CCONC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1 ZINC000496562166 390355000 /nfs/dbraw/zinc/35/50/00/390355000.db2.gz BGODFBXGHCLDJP-UHFFFAOYSA-N 0 2 268.313 0.924 20 30 CCEDLN N#CCCCC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000565026246 390498956 /nfs/dbraw/zinc/49/89/56/390498956.db2.gz JHKNUGNSHPPBRK-UHFFFAOYSA-N 0 2 263.301 0.910 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3c(c2)nnn3C)c1C#N ZINC000431691373 533592921 /nfs/dbraw/zinc/59/29/21/533592921.db2.gz MLXIIEKNLSXJDS-UHFFFAOYSA-N 0 2 281.279 0.546 20 30 CCEDLN C=CC/N=C1/NC(=O)[C@H](CC(=O)NCC(F)(F)F)S1 ZINC000195215720 262248162 /nfs/dbraw/zinc/24/81/62/262248162.db2.gz FVVDJFVMKNTCOI-LURJTMIESA-N 0 2 295.286 0.829 20 30 CCEDLN COC(=O)[C@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)OC ZINC000291806206 263125739 /nfs/dbraw/zinc/12/57/39/263125739.db2.gz CHQJNBDOWOZKDA-HOVAHTAHSA-N 0 2 282.252 0.907 20 30 CCEDLN C[C@@H](C#N)C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000357810495 266369753 /nfs/dbraw/zinc/36/97/53/266369753.db2.gz SDJXJACVGWMNAI-BYPYZUCNSA-N 0 2 275.315 0.008 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCCc3n[nH]cc32)[nH]c1C#N ZINC000136037325 303216034 /nfs/dbraw/zinc/21/60/34/303216034.db2.gz HFMCCDKUBDBXCD-SSDOTTSWSA-N 0 2 281.279 0.935 20 30 CCEDLN C=C(C)CN(C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000180423148 326851042 /nfs/dbraw/zinc/85/10/42/326851042.db2.gz MBYAOTVAALXPGF-UHFFFAOYSA-N 0 2 288.307 0.980 20 30 CCEDLN COc1ccc(N2CC(=O)C(C(=O)NCC#N)=N2)cc1 ZINC000180729658 329222722 /nfs/dbraw/zinc/22/27/22/329222722.db2.gz PKZMGCSVNLZDQL-UHFFFAOYSA-N 0 2 272.264 0.840 20 30 CCEDLN C#C[C@@H](C)N(C)C(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000491340274 332193594 /nfs/dbraw/zinc/19/35/94/332193594.db2.gz WPLYMFSBOUNWPT-SNVBAGLBSA-N 0 2 284.323 0.784 20 30 CCEDLN COc1nc(C)cc(C)c1Cn1c(=O)[nH]cc(C#N)c1=O ZINC000581488481 336088297 /nfs/dbraw/zinc/08/82/97/336088297.db2.gz KAEKPJJKOVMBLY-UHFFFAOYSA-N 0 2 286.291 0.477 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)c(F)c2)nn1C ZINC000427629151 534494094 /nfs/dbraw/zinc/49/40/94/534494094.db2.gz HWNLVFDJDTVZSP-UHFFFAOYSA-N 0 2 295.299 0.935 20 30 CCEDLN C=CC[C@H](C)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000344494156 527123601 /nfs/dbraw/zinc/12/36/01/527123601.db2.gz YZHXSDLBZOTXRN-VIFPVBQESA-N 0 2 279.344 0.474 20 30 CCEDLN C=CCCCN(C)C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000344475700 527175516 /nfs/dbraw/zinc/17/55/16/527175516.db2.gz BXYGTSNBEWRKAA-UHFFFAOYSA-N 0 2 293.371 0.818 20 30 CCEDLN CCOC(=O)[C@H](CC)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000412291696 527988823 /nfs/dbraw/zinc/98/88/23/527988823.db2.gz ZDTZOLIEMNERPI-MRVPVSSYSA-N 0 2 264.285 0.540 20 30 CCEDLN C#C[C@@H](CCC)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000791746737 581232384 /nfs/dbraw/zinc/23/23/84/581232384.db2.gz SLLHPOVUMYRQJT-YUMQZZPRSA-N 0 2 253.327 0.461 20 30 CCEDLN C=CCCN(C)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000786668748 581447273 /nfs/dbraw/zinc/44/72/73/581447273.db2.gz AEXVNYBRIBVQJY-UHFFFAOYSA-N 0 2 261.285 0.106 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)OCCCC#N ZINC000733545738 581511303 /nfs/dbraw/zinc/51/13/03/581511303.db2.gz IAUBCTVPMLRMDR-UHFFFAOYSA-N 0 2 274.280 0.721 20 30 CCEDLN C[N@H+](CCN1CCN(C(=O)[O-])CC1)C[C@@H](C#N)CCC#N ZINC000739685720 581592880 /nfs/dbraw/zinc/59/28/80/581592880.db2.gz WXUNDJHPIWZQDC-CYBMUJFWSA-N 0 2 293.371 0.657 20 30 CCEDLN C[N@@H+](CCN1CCN(C(=O)[O-])CC1)C[C@@H](C#N)CCC#N ZINC000739685720 581592881 /nfs/dbraw/zinc/59/28/81/581592881.db2.gz WXUNDJHPIWZQDC-CYBMUJFWSA-N 0 2 293.371 0.657 20 30 CCEDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)C[C@@H](C#N)CCC#N ZINC000739685720 581592884 /nfs/dbraw/zinc/59/28/84/581592884.db2.gz WXUNDJHPIWZQDC-CYBMUJFWSA-N 0 2 293.371 0.657 20 30 CCEDLN CC#CCCCC(=O)NS(=O)(=O)c1cnn(CC)c1 ZINC000767991894 581639787 /nfs/dbraw/zinc/63/97/87/581639787.db2.gz BIJXSLAMTZSQST-UHFFFAOYSA-N 0 2 283.353 0.902 20 30 CCEDLN Cc1nnc(NN=Cc2cnc(N(C)C)s2)[nH]c1=O ZINC000755526179 581643810 /nfs/dbraw/zinc/64/38/10/581643810.db2.gz ZYXQVOLXAPGKEP-UHFFFAOYSA-N 0 2 279.329 0.854 20 30 CCEDLN CC(C)C[C@@H](C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730542645 581719388 /nfs/dbraw/zinc/71/93/88/581719388.db2.gz XXSROXIIUZAFLF-VIFPVBQESA-N 0 2 288.311 0.126 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COC[C@H]1CCCO1 ZINC000770865274 581775702 /nfs/dbraw/zinc/77/57/02/581775702.db2.gz FAACIKLXORFUHS-GHMZBOCLSA-N 0 2 291.307 0.507 20 30 CCEDLN COC[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(N)=O ZINC000759035843 581781047 /nfs/dbraw/zinc/78/10/47/581781047.db2.gz LTQSTOHFHGUNNE-OUPPCGJOSA-N 0 2 267.241 0.220 20 30 CCEDLN COC(=O)C[C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000759078050 581781688 /nfs/dbraw/zinc/78/16/88/581781688.db2.gz ZCFMJEHUUQJKMK-LURJTMIESA-N 0 2 261.241 0.291 20 30 CCEDLN C[C@@H](C#N)CN(C)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742575139 581786237 /nfs/dbraw/zinc/78/62/37/581786237.db2.gz YPUZWVDKEWPXFY-NKWVEPMBSA-N 0 2 254.315 0.161 20 30 CCEDLN C#Cc1cccc(-n2c(O)c(C(=O)OCC)[nH]c2=O)c1 ZINC000771841846 581829469 /nfs/dbraw/zinc/82/94/69/581829469.db2.gz KIVYFDNEHALHHA-LLVKDONJSA-N 0 2 272.260 0.656 20 30 CCEDLN C#CCN(C(=O)C[C@H]1SC(=N)NC1=O)C1CC1 ZINC000764449779 582047480 /nfs/dbraw/zinc/04/74/80/582047480.db2.gz UUOZPYSDWVWDJP-MRVPVSSYSA-N 0 2 251.311 0.167 20 30 CCEDLN O=C(NC[C@@H](O)C(F)(F)F)[C@@H](F)C(F)(F)F ZINC000764608945 582058199 /nfs/dbraw/zinc/05/81/99/582058199.db2.gz FGFRDJCMLHZRHQ-PWNYCUMCSA-N 0 2 257.105 0.926 20 30 CCEDLN O=C(NC[C@@H](O)C(F)(F)F)C(F)C(F)(F)F ZINC000764608945 582058202 /nfs/dbraw/zinc/05/82/02/582058202.db2.gz FGFRDJCMLHZRHQ-PWNYCUMCSA-N 0 2 257.105 0.926 20 30 CCEDLN C[N@@H+](Cc1ccc(C#N)cc1)CN1C[C@H](C(=O)[O-])CC1=O ZINC000833696543 605170010 /nfs/dbraw/zinc/17/00/10/605170010.db2.gz NHOBWSLDBBMSKE-CYBMUJFWSA-N 0 2 287.319 0.881 20 30 CCEDLN C[N@H+](Cc1ccc(C#N)cc1)CN1C[C@H](C(=O)[O-])CC1=O ZINC000833696543 605170013 /nfs/dbraw/zinc/17/00/13/605170013.db2.gz NHOBWSLDBBMSKE-CYBMUJFWSA-N 0 2 287.319 0.881 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)c2cc(C(=O)[O-])no2)CC1 ZINC000833362592 613010631 /nfs/dbraw/zinc/01/06/31/613010631.db2.gz ZSHPBWHVGHRIDW-UHFFFAOYSA-N 0 2 277.280 0.154 20 30 CCEDLN C#CC[C@H](NC(=O)C(C)(C)n1c[nH+]c(C)c1)C(=O)[O-] ZINC000910050368 613067445 /nfs/dbraw/zinc/06/74/45/613067445.db2.gz ITWSLTUQBULEJT-JTQLQIEISA-N 0 2 263.297 0.519 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC000910049521 613069772 /nfs/dbraw/zinc/06/97/72/613069772.db2.gz WKARYIMDRJAJJS-QWHCGFSZSA-N 0 2 294.351 0.223 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC000910049521 613069773 /nfs/dbraw/zinc/06/97/73/613069773.db2.gz WKARYIMDRJAJJS-QWHCGFSZSA-N 0 2 294.351 0.223 20 30 CCEDLN C=C(Cl)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F ZINC000901028485 613388123 /nfs/dbraw/zinc/38/81/23/613388123.db2.gz JQPOHBAWULODDH-RXMQYKEDSA-N 0 2 294.682 0.465 20 30 CCEDLN C=CCC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCOCC1 ZINC000855686071 613457530 /nfs/dbraw/zinc/45/75/30/613457530.db2.gz SEJFLOWVDIIACZ-VIFPVBQESA-N 0 2 297.380 0.784 20 30 CCEDLN C=CCOC[C@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000811486147 613882434 /nfs/dbraw/zinc/88/24/34/613882434.db2.gz JXFLHLRJHNVFNJ-NKWVEPMBSA-N 0 2 287.209 0.747 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H](F)C(F)(F)F)C(=O)OC ZINC000811486147 613882435 /nfs/dbraw/zinc/88/24/35/613882435.db2.gz JXFLHLRJHNVFNJ-NKWVEPMBSA-N 0 2 287.209 0.747 20 30 CCEDLN CC(C)(O)CNN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000863139915 614194244 /nfs/dbraw/zinc/19/42/44/614194244.db2.gz WCBNIUVMBTVIAK-UHFFFAOYSA-N 0 2 253.258 0.995 20 30 CCEDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C#N)C1 ZINC000817553295 614229412 /nfs/dbraw/zinc/22/94/12/614229412.db2.gz AZAULPDBZSFJIK-QMMMGPOBSA-N 0 2 277.246 0.671 20 30 CCEDLN CC/N=C1\S[C@@H](CC(=O)NCCCO)C(=O)N1CC ZINC000840703419 614421539 /nfs/dbraw/zinc/42/15/39/614421539.db2.gz XGSAWKNPDAGUKG-LZTQFINJSA-N 0 2 287.385 0.215 20 30 CCEDLN CC1(C)CC[C@@H](Cn2c(=O)[nH]cc(C#N)c2=O)OC1 ZINC000865369857 614560198 /nfs/dbraw/zinc/56/01/98/614560198.db2.gz JCXAPNGXFFYMSW-JTQLQIEISA-N 0 2 263.297 0.613 20 30 CCEDLN CN(CCC(=O)[O-])c1[nH+]cnc2c1cnn2CCC#N ZINC000818469918 616069256 /nfs/dbraw/zinc/06/92/56/616069256.db2.gz LOPOJFHKCCGDBE-UHFFFAOYSA-N 0 2 274.284 0.651 20 30 CCEDLN COC(=O)C[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122498189 616683377 /nfs/dbraw/zinc/68/33/77/616683377.db2.gz TWKUWLPIEPTKAK-DTWKUNHWSA-N 0 2 277.280 0.511 20 30 CCEDLN C#CC[N@@H+]1CC[C@]2(NC(=O)Cc3c[nH+]cn3C)CCC[C@@H]12 ZINC000992415483 637398674 /nfs/dbraw/zinc/39/86/74/637398674.db2.gz ARNLHWBCFOVULM-GDBMZVCRSA-N 0 2 286.379 0.709 20 30 CCEDLN C#CC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCCC1 ZINC000922213688 639580295 /nfs/dbraw/zinc/58/02/95/639580295.db2.gz QUYAKWXPZYOEPT-QMMMGPOBSA-N 0 2 265.338 0.605 20 30 CCEDLN C[C@H](CC(=O)[N-]S(=O)(=O)CCC#N)n1cc[nH+]c1 ZINC000845560144 643328476 /nfs/dbraw/zinc/32/84/76/643328476.db2.gz KFYJMXFLRIMIJH-SECBINFHSA-N 0 2 270.314 0.194 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2ncncc2C#N)C1 ZINC000866284836 645512797 /nfs/dbraw/zinc/51/27/97/645512797.db2.gz UAQZYEBASSJORK-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2cncc(C#N)n2)C1 ZINC000866283707 645513222 /nfs/dbraw/zinc/51/32/22/645513222.db2.gz ZVISDBJEDRNEPD-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2cc(C#N)cnn2)C1 ZINC000866283697 645514263 /nfs/dbraw/zinc/51/42/63/645514263.db2.gz ZPIXIYKUOISTEA-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@@H]2CC(=O)N(C3CC3)C2)c1 ZINC000870693941 646018784 /nfs/dbraw/zinc/01/87/84/646018784.db2.gz ZKXUNUUQSRQLJU-LLVKDONJSA-N 0 2 285.303 0.979 20 30 CCEDLN N#Cc1ccc(N2CCN(Cc3n[nH]c(=O)[nH]3)CC2)cc1 ZINC000879586633 647079158 /nfs/dbraw/zinc/07/91/58/647079158.db2.gz QEMWQFCJWPRKPS-UHFFFAOYSA-N 0 2 284.323 0.704 20 30 CCEDLN C#Cc1ccc(C(=O)NCC[N@@H+](C)Cc2n[nH]c(=O)[n-]2)cc1 ZINC001266306202 790477967 /nfs/dbraw/zinc/47/79/67/790477967.db2.gz GZXTWYYJTSUZKI-UHFFFAOYSA-N 0 2 299.334 0.353 20 30 CCEDLN C#Cc1ccc(C(=O)NCC[N@H+](C)Cc2n[nH]c(=O)[n-]2)cc1 ZINC001266306202 790477968 /nfs/dbraw/zinc/47/79/68/790477968.db2.gz GZXTWYYJTSUZKI-UHFFFAOYSA-N 0 2 299.334 0.353 20 30 CCEDLN C[N@@H+](CCN1CC[NH+](C)CC1)Cc1ccc(C#N)cc1[O-] ZINC001233386669 806052063 /nfs/dbraw/zinc/05/20/63/806052063.db2.gz CQCACWQFTIIRSX-UHFFFAOYSA-N 0 2 288.395 0.943 20 30 CCEDLN N#Cc1ccc(CN2CCN(c3ncncn3)CC2)c(O)c1 ZINC001233388395 806056381 /nfs/dbraw/zinc/05/63/81/806056381.db2.gz YBJYPNZVJAREFI-UHFFFAOYSA-N 0 2 296.334 0.771 20 30 CCEDLN C#CCCCC(=O)N(C)C[C@@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001233948081 806153862 /nfs/dbraw/zinc/15/38/62/806153862.db2.gz QIOQMPFJEUVSEF-NSHDSACASA-N 0 2 291.355 0.347 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC23CCCC3)c(C#N)c1=O ZINC001120857993 798950293 /nfs/dbraw/zinc/95/02/93/798950293.db2.gz SHPPXKNNENXJQS-UHFFFAOYSA-N 0 2 260.297 0.468 20 30 CCEDLN C#Cc1ccc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001163347358 802540668 /nfs/dbraw/zinc/54/06/68/802540668.db2.gz ZUHNNADWSIUOJA-UHFFFAOYSA-N 0 2 280.287 0.539 20 30 CCEDLN CC[C@@H](C#CC(=O)OC)Oc1[nH]c(=O)nc2nccnc21 ZINC001226988982 805303864 /nfs/dbraw/zinc/30/38/64/805303864.db2.gz CTMOTIMQCBDJCF-QMMMGPOBSA-N 0 2 288.263 0.459 20 30 CCEDLN C#C[C@H](Oc1nc(-c2ccncc2)n[nH]1)C(=O)OCC ZINC001228699944 805471065 /nfs/dbraw/zinc/47/10/65/805471065.db2.gz LDDAULYEQAKNRP-JTQLQIEISA-N 0 2 272.264 0.810 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(C)cc1 ZINC001252232648 807800880 /nfs/dbraw/zinc/80/08/80/807800880.db2.gz MXUAEPLYVIXBSK-NSHDSACASA-N 0 2 282.321 0.729 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)C(F)(F)F)CCC1=O ZINC001252326883 807807685 /nfs/dbraw/zinc/80/76/85/807807685.db2.gz PDGANOOELAKAGP-RXMQYKEDSA-N 0 2 256.205 0.251 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)NOC(C)(C)C(=O)OCC ZINC001261271035 808942785 /nfs/dbraw/zinc/94/27/85/808942785.db2.gz SGJHWBSAVDIQSP-ZJUUUORDSA-N 0 2 271.313 0.967 20 30 CCEDLN COc1ncc(C(=O)C(C#N)c2ccncn2)cn1 ZINC001263379965 809515614 /nfs/dbraw/zinc/51/56/14/809515614.db2.gz BZCWUHOGPGETAK-VIFPVBQESA-N 0 2 255.237 0.765 20 30 CCEDLN COc1ncc(C(=O)[C@@H](C#N)c2ccncn2)cn1 ZINC001263379965 809515616 /nfs/dbraw/zinc/51/56/16/809515616.db2.gz BZCWUHOGPGETAK-VIFPVBQESA-N 0 2 255.237 0.765 20 30 CCEDLN C=C(C)C[NH+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CCCC[N@H+]2C)C1 ZINC001077235884 815466741 /nfs/dbraw/zinc/46/67/41/815466741.db2.gz AIWCXEUTKOFZPN-MGPQQGTHSA-N 0 2 281.400 0.208 20 30 CCEDLN C=C[C@@](C)(CC)C(=O)NCC1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001268874811 813127222 /nfs/dbraw/zinc/12/72/22/813127222.db2.gz YEGUAWVNJJQBKQ-AWEZNQCLSA-N 0 2 293.371 0.661 20 30 CCEDLN CC#CC[NH+]1CCO[C@@](C)(CNC(=O)C[N@@H+](C)C(C)C)C1 ZINC001108420915 836046490 /nfs/dbraw/zinc/04/64/90/836046490.db2.gz CGBUWXHHZLCHSS-INIZCTEOSA-N 0 2 295.427 0.557 20 30 CCEDLN COC(=O)n1ncc(C#N)c1Nc1nccc(C#N)n1 ZINC001169962785 836491019 /nfs/dbraw/zinc/49/10/19/836491019.db2.gz YRUHDUWOTPXJII-UHFFFAOYSA-N 0 2 269.224 0.775 20 30 CCEDLN C=CCCC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001112687638 836864479 /nfs/dbraw/zinc/86/44/79/836864479.db2.gz KVWHPVFFERUPHU-UHFFFAOYSA-N 0 2 265.317 0.121 20 30 CCEDLN N#Cc1cncc(NCCNC(=O)C(F)C(F)(F)F)n1 ZINC001094182536 841551960 /nfs/dbraw/zinc/55/19/60/841551960.db2.gz GSWRVWSOPDHOMT-MRVPVSSYSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1cncc(NCCNC(=O)[C@@H](F)C(F)(F)F)n1 ZINC001094182536 841551970 /nfs/dbraw/zinc/55/19/70/841551970.db2.gz GSWRVWSOPDHOMT-MRVPVSSYSA-N 0 2 291.208 0.777 20 30 CCEDLN COC(=O)[C@@H](NC(=O)[C@@H](C#N)Cc1cccs1)[C@@H](C)O ZINC001177916727 842707163 /nfs/dbraw/zinc/70/71/63/842707163.db2.gz JTKKBOCZMDQDPM-KKZNHRDASA-N 0 2 296.348 0.469 20 30 CCEDLN Cn1cc(NC(=O)C(CO)C(F)(F)F)c(C#N)n1 ZINC001183278288 843988723 /nfs/dbraw/zinc/98/87/23/843988723.db2.gz FXQDPFLEVNSQGX-RXMQYKEDSA-N 0 2 262.191 0.401 20 30 CCEDLN Cn1cc(NC(=O)[C@@H](CO)C(F)(F)F)c(C#N)n1 ZINC001183278288 843988726 /nfs/dbraw/zinc/98/87/26/843988726.db2.gz FXQDPFLEVNSQGX-RXMQYKEDSA-N 0 2 262.191 0.401 20 30 CCEDLN N#C[C@H]1CNCCN1C(=O)c1c(F)ccc(F)c1O ZINC001192693539 845893829 /nfs/dbraw/zinc/89/38/29/845893829.db2.gz KRWVHUOCDHEERT-ZETCQYMHSA-N 0 2 267.235 0.608 20 30 CCEDLN COC(=O)c1ccc(NS(=O)(=O)[C@H](C)C#N)cc1O ZINC001193146007 846004302 /nfs/dbraw/zinc/00/43/02/846004302.db2.gz FPMIXPZCUMOKLV-SSDOTTSWSA-N 0 2 284.293 0.833 20 30 CCEDLN CNC(=O)c1ccc(NS(=O)(=O)[C@H](C)C#N)cc1F ZINC001193148775 846004475 /nfs/dbraw/zinc/00/44/75/846004475.db2.gz DZODTIGLKHBHQT-SSDOTTSWSA-N 0 2 285.300 0.839 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2cccc(C#N)n2)[nH]n1 ZINC001194278863 846245428 /nfs/dbraw/zinc/24/54/28/846245428.db2.gz MNQZCOZATOFECB-UHFFFAOYSA-N 0 2 271.236 0.715 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2cccc(C#N)n2)n[nH]1 ZINC001194278863 846245438 /nfs/dbraw/zinc/24/54/38/846245438.db2.gz MNQZCOZATOFECB-UHFFFAOYSA-N 0 2 271.236 0.715 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2cn(C)nc2C#N)[nH]n1 ZINC001194282295 846262814 /nfs/dbraw/zinc/26/28/14/846262814.db2.gz GWHMBBBKRUAKSV-UHFFFAOYSA-N 0 2 274.240 0.054 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2cn(C)nc2C#N)n[nH]1 ZINC001194282295 846262816 /nfs/dbraw/zinc/26/28/16/846262816.db2.gz GWHMBBBKRUAKSV-UHFFFAOYSA-N 0 2 274.240 0.054 20 30 CCEDLN C#CC[N@H+](CC)[C@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001152782861 847659251 /nfs/dbraw/zinc/65/92/51/847659251.db2.gz YEKIZMJGIIUGFF-SECBINFHSA-N 0 2 264.329 0.497 20 30 CCEDLN N#CCNCC1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001485091568 896767052 /nfs/dbraw/zinc/76/70/52/896767052.db2.gz BTJJXSVHGOZPSW-KAVNDROISA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNCC1CC(NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001485091568 896767059 /nfs/dbraw/zinc/76/70/59/896767059.db2.gz BTJJXSVHGOZPSW-KAVNDROISA-N 0 2 267.226 0.895 20 30 CCEDLN Cn1c(=O)[nH]c(NC(C2CC2)C2CC2)c(C#N)c1=O ZINC001337775728 921292815 /nfs/dbraw/zinc/29/28/15/921292815.db2.gz JUMUTKPPSSZUGP-UHFFFAOYSA-N 0 2 260.297 0.546 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)NCCCC#N ZINC001320079654 910452358 /nfs/dbraw/zinc/45/23/58/910452358.db2.gz UQFFLBWBYZWMNR-UHFFFAOYSA-N 0 2 273.296 0.294 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCn2c[nH+]cc2C1 ZINC001417888822 921686060 /nfs/dbraw/zinc/68/60/60/921686060.db2.gz YHDKGYHLGLRUMU-UHFFFAOYSA-N 0 2 283.291 0.820 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC001339523086 921750208 /nfs/dbraw/zinc/75/02/08/921750208.db2.gz GSJUCVFHEGZWTH-MWLCHTKSSA-N 0 2 263.297 0.591 20 30 CCEDLN C[C@H]1CSC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336636620 920892243 /nfs/dbraw/zinc/89/22/43/920892243.db2.gz IPMOCRLNGVXSDO-POYBYMJQSA-N 0 2 266.326 0.109 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCC[C@@H](F)C2)c(C#N)c1=O ZINC001336659851 920909656 /nfs/dbraw/zinc/90/96/56/920909656.db2.gz FTXNZUMJOAFEJQ-SFYZADRCSA-N 0 2 266.276 0.638 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CO[C@@H]1CCOC1 ZINC001344007527 923529617 /nfs/dbraw/zinc/52/96/17/923529617.db2.gz ZOFZVHBEGOXGGF-NXEZZACHSA-N 0 2 277.280 0.117 20 30 CCEDLN CO[C@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)[C@H]1CCOC1 ZINC001344059366 923544119 /nfs/dbraw/zinc/54/41/19/923544119.db2.gz UFCFSVWUXGNQOJ-KWBADKCTSA-N 0 2 291.307 0.363 20 30 CCEDLN Cc1nn(C)cc1CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001344466922 923610437 /nfs/dbraw/zinc/61/04/37/923610437.db2.gz RPXYPSNIGYWPIU-NSHDSACASA-N 0 2 285.307 0.596 20 30 CCEDLN CCC(CC)[C@@H](O)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001472698152 926125048 /nfs/dbraw/zinc/12/50/48/926125048.db2.gz KONVTXHAILRMIY-JTQLQIEISA-N 0 2 280.328 0.154 20 30 CCEDLN Cc1[nH+]c[nH]c1CNC(=O)c1[n-]c(=O)c(C#N)cc1C ZINC001362043456 927550319 /nfs/dbraw/zinc/55/03/19/927550319.db2.gz DNKRUPJCWJOXIL-UHFFFAOYSA-N 0 2 271.280 0.929 20 30 CCEDLN N#Cc1ccc(OCCn2c(=O)[nH]cc(C#N)c2=O)cc1 ZINC001363186993 928956607 /nfs/dbraw/zinc/95/66/07/928956607.db2.gz VSRXBESEVKZBAB-UHFFFAOYSA-N 0 2 282.259 0.359 20 30 CCEDLN N#Cc1c[n-]n2c1nc(C[N@@H+]1CC[C@]13CCOC3)cc2=O ZINC001363261697 929041294 /nfs/dbraw/zinc/04/12/94/929041294.db2.gz HIXPFTAMOVTEJD-CQSZACIVSA-N 0 2 285.307 0.671 20 30 CCEDLN N#Cc1c[n-]n2c1nc(C[N@H+]1CC[C@]13CCOC3)cc2=O ZINC001363261697 929041308 /nfs/dbraw/zinc/04/13/08/929041308.db2.gz HIXPFTAMOVTEJD-CQSZACIVSA-N 0 2 285.307 0.671 20 30 CCEDLN CS(=O)(=O)Cc1nnc(CNc2ncccc2C#N)[nH]1 ZINC001363763846 929552793 /nfs/dbraw/zinc/55/27/93/929552793.db2.gz ROVWRMTUZBWZOD-UHFFFAOYSA-N 0 2 292.324 0.228 20 30 CCEDLN C=CCCN(C)C(=O)c1[nH]c(=O)c(-c2nn[nH]n2)cc1C ZINC001573335754 947486776 /nfs/dbraw/zinc/48/67/76/947486776.db2.gz UJQUGLQFRLRCRV-UHFFFAOYSA-N 0 2 288.311 0.924 20 30 CCEDLN O=C([O-])Cn1cccc1C=NNCCCn1cc[nH+]c1 ZINC001595157781 952173118 /nfs/dbraw/zinc/17/31/18/952173118.db2.gz BFHZAFITTGDTKZ-UHFFFAOYSA-N 0 2 275.312 0.783 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001588537787 983602204 /nfs/dbraw/zinc/60/22/04/983602204.db2.gz YDSHIAOREWOIBQ-ZJUUUORDSA-N 0 2 251.286 0.980 20 30 CCEDLN C=C(C)C[NH+]1CC(N(C)C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 ZINC001588585115 983662498 /nfs/dbraw/zinc/66/24/98/983662498.db2.gz JQLVGUWFGYTZIA-QWRGUYRKSA-N 0 2 252.314 0.426 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC001588731057 984005511 /nfs/dbraw/zinc/00/55/11/984005511.db2.gz CKAOGOUYRUOSID-GXFFZTMASA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC001588731057 984005515 /nfs/dbraw/zinc/00/55/15/984005515.db2.gz CKAOGOUYRUOSID-GXFFZTMASA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@@H]([NH2+]Cc1nnnn1-c1ccccc1)C(=O)[O-] ZINC001588749631 984067227 /nfs/dbraw/zinc/06/72/27/984067227.db2.gz NSENHOLKQOALIB-LLVKDONJSA-N 0 2 273.296 0.781 20 30 CCEDLN C=CC[N@@H+](C/C(C)=C\C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC001588824179 984297248 /nfs/dbraw/zinc/29/72/48/984297248.db2.gz XDWAPDMLANCPHY-BRNRAETOSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C(C)=C\C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC001588824179 984297256 /nfs/dbraw/zinc/29/72/56/984297256.db2.gz XDWAPDMLANCPHY-BRNRAETOSA-N 0 2 273.354 0.692 20 30 CCEDLN CC1(C(N)=O)C[NH+]([C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1 ZINC001593815341 996549179 /nfs/dbraw/zinc/54/91/79/996549179.db2.gz IZXPTAFIUJGIEN-LLVKDONJSA-N 0 2 273.292 0.491 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C)CC(C)(C)C#N)s1 ZINC000353288707 529834306 /nfs/dbraw/zinc/83/43/06/529834306.db2.gz LPYQLKDTHUEQOA-UHFFFAOYSA-N 0 2 267.358 0.552 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CCN(CC(F)(F)F)C1 ZINC000601640538 362336927 /nfs/dbraw/zinc/33/69/27/362336927.db2.gz ZHKJWISLQVPYNJ-SSDOTTSWSA-N 0 2 287.245 0.526 20 30 CCEDLN Cn1cc(C(=O)N=c2[nH][nH]cc2C#N)c(C2CCC2)n1 ZINC000601635793 362334049 /nfs/dbraw/zinc/33/40/49/362334049.db2.gz BTSMSBGRRBBMGV-UHFFFAOYSA-N 0 2 270.296 0.957 20 30 CCEDLN CC(C)CCc1noc(Cn2c(=O)[nH]cc(C#N)c2=O)n1 ZINC000515383009 534979769 /nfs/dbraw/zinc/97/97/69/534979769.db2.gz KZKNRUDANNWSFS-UHFFFAOYSA-N 0 2 289.295 0.428 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2ncc(C(N)=O)s2)o1 ZINC000342453348 137094891 /nfs/dbraw/zinc/09/48/91/137094891.db2.gz SQOPGMFMBYVRGV-UHFFFAOYSA-N 0 2 298.305 0.507 20 30 CCEDLN COc1ccc(C(=O)NC2=NC(=O)CN2)c(OC)c1 ZINC000050222811 348470894 /nfs/dbraw/zinc/47/08/94/348470894.db2.gz BGFBPEFPIHFKKS-UHFFFAOYSA-N 0 2 263.253 0.494 20 30 CCEDLN CC#CCNC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277279668 353234181 /nfs/dbraw/zinc/23/41/81/353234181.db2.gz ICYWUOHGCCKDKC-UHFFFAOYSA-N 0 2 250.220 0.583 20 30 CCEDLN CC(C)(C#N)C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000344188132 355788889 /nfs/dbraw/zinc/78/88/89/355788889.db2.gz OAXQHSCTCDJQPO-UHFFFAOYSA-N 0 2 289.342 0.398 20 30 CCEDLN CCc1nnsc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000355052907 356561005 /nfs/dbraw/zinc/56/10/05/356561005.db2.gz NVFZQCAGHZKZPK-UHFFFAOYSA-N 0 2 273.281 0.819 20 30 CCEDLN CC(C)(C)n1cnc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000359981093 356930960 /nfs/dbraw/zinc/93/09/60/356930960.db2.gz KOBWWOJEFOIAEA-UHFFFAOYSA-N 0 2 284.283 0.752 20 30 CCEDLN COC[C@@H](C)[C@H](C)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000360453098 357015507 /nfs/dbraw/zinc/01/55/07/357015507.db2.gz BDPQPTWWISSLMR-SFYZADRCSA-N 0 2 250.302 0.869 20 30 CCEDLN Cn1c(SCc2nc(C#N)cs2)n[n-]c1=[NH2+] ZINC000570528046 358867209 /nfs/dbraw/zinc/86/72/09/358867209.db2.gz ZCGRSJZLTWSJKX-UHFFFAOYSA-N 0 2 252.328 0.848 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000592925221 359983720 /nfs/dbraw/zinc/98/37/20/359983720.db2.gz MXMKSFFODITEJO-SNVBAGLBSA-N 0 2 278.264 0.805 20 30 CCEDLN CC[C@](C)(C#N)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000593340771 360068544 /nfs/dbraw/zinc/06/85/44/360068544.db2.gz WCBUFOJOCWHGSX-GFCCVEGCSA-N 0 2 261.285 0.136 20 30 CCEDLN N#CC(CCc1ccccc1)C(=O)N[C@@H](C#N)CO ZINC000597737683 361218002 /nfs/dbraw/zinc/21/80/02/361218002.db2.gz MMPWDIQZHNZPEI-OLZOCXBDSA-N 0 2 257.293 0.760 20 30 CCEDLN N#C[C@@H](CCc1ccccc1)C(=O)N[C@@H](C#N)CO ZINC000597737683 361218008 /nfs/dbraw/zinc/21/80/08/361218008.db2.gz MMPWDIQZHNZPEI-OLZOCXBDSA-N 0 2 257.293 0.760 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CC[C@H]1C(N)=O ZINC000598733718 361500747 /nfs/dbraw/zinc/50/07/47/361500747.db2.gz CQFXFJQNOIIWQE-HTQZYQBOSA-N 0 2 273.296 0.031 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1CC[C@@H]1C(N)=O ZINC000598733721 361501048 /nfs/dbraw/zinc/50/10/48/361501048.db2.gz CQFXFJQNOIIWQE-YUMQZZPRSA-N 0 2 273.296 0.031 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc(N(C)C)cn2)c1C#N ZINC000566469904 291413964 /nfs/dbraw/zinc/41/39/64/291413964.db2.gz JWXZMDKUFJIMDT-UHFFFAOYSA-N 0 2 271.284 0.120 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000630188051 369997441 /nfs/dbraw/zinc/99/74/41/369997441.db2.gz UJGGTSDMXZBVAB-MWLCHTKSSA-N 0 2 281.312 0.360 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000630188051 369997443 /nfs/dbraw/zinc/99/74/43/369997443.db2.gz UJGGTSDMXZBVAB-MWLCHTKSSA-N 0 2 281.312 0.360 20 30 CCEDLN C=CCCn1cc(C[N@H+]2C[C@@H](OC)C[C@@]2(C)C(=O)[O-])nn1 ZINC000634695197 372140781 /nfs/dbraw/zinc/14/07/81/372140781.db2.gz QJAWWEQMGPBPPE-JSGCOSHPSA-N 0 2 294.355 0.918 20 30 CCEDLN C=CCCn1cc(C[N@@H+]2C[C@@H](OC)C[C@@]2(C)C(=O)[O-])nn1 ZINC000634695197 372140789 /nfs/dbraw/zinc/14/07/89/372140789.db2.gz QJAWWEQMGPBPPE-JSGCOSHPSA-N 0 2 294.355 0.918 20 30 CCEDLN COC(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)o1 ZINC000126099254 284718510 /nfs/dbraw/zinc/71/85/10/284718510.db2.gz CPJFWPIWSQLSMF-UHFFFAOYSA-N 0 2 285.219 0.785 20 30 CCEDLN COC(=O)c1ccc(NCCc2nc(N)no2)c(C#N)n1 ZINC000571820938 291840323 /nfs/dbraw/zinc/84/03/23/291840323.db2.gz KHPFWIWRHDFLCK-UHFFFAOYSA-N 0 2 288.267 0.190 20 30 CCEDLN C#CCONC(=O)CNC(=O)c1ccc(OCC)cc1 ZINC000291178401 388918433 /nfs/dbraw/zinc/91/84/33/388918433.db2.gz FLCXYCNASFTFRR-UHFFFAOYSA-N 0 2 276.292 0.496 20 30 CCEDLN N#CCC(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC000358406645 389149402 /nfs/dbraw/zinc/14/94/02/389149402.db2.gz FFLFDXULDGEDBL-UHFFFAOYSA-N 0 2 271.280 0.914 20 30 CCEDLN C=C(C)[C@H]1OCC[C@@H]1CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000281260747 389612202 /nfs/dbraw/zinc/61/22/02/389612202.db2.gz GJIUGVRGOGOJHV-PSASIEDQSA-N 0 2 298.368 0.288 20 30 CCEDLN C=CCN(CC=C)C(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425729820 389655804 /nfs/dbraw/zinc/65/58/04/389655804.db2.gz PUEIVLYTXQHHIQ-UHFFFAOYSA-N 0 2 293.327 0.469 20 30 CCEDLN C=CC(C)(C)CNC(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425707950 389655862 /nfs/dbraw/zinc/65/58/62/389655862.db2.gz GCFZWBZMBOPUFG-UHFFFAOYSA-N 0 2 295.343 0.597 20 30 CCEDLN COc1cc(C[NH2+]C[C@H]2C[NH2+]CCO2)ccc1C#N ZINC000415090372 389657056 /nfs/dbraw/zinc/65/70/56/389657056.db2.gz AINASELTSBQCGH-CYBMUJFWSA-N 0 2 261.325 0.645 20 30 CCEDLN CN(Cc1nnc[nH]1)C(=O)c1ccc(C#N)c(O)c1 ZINC000442642786 389852161 /nfs/dbraw/zinc/85/21/61/389852161.db2.gz CLQHBNWGCDKHLB-UHFFFAOYSA-N 0 2 257.253 0.654 20 30 CCEDLN C[C@H]1C[C@]1(C#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000565026256 390498707 /nfs/dbraw/zinc/49/87/07/390498707.db2.gz JPUJOOUCFZCFSQ-ISVAXAHUSA-N 0 2 275.312 0.766 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000646310079 390663183 /nfs/dbraw/zinc/66/31/83/390663183.db2.gz ROEQYKQPGJGNNT-LLVKDONJSA-N 0 2 274.324 0.672 20 30 CCEDLN CN(C)c1cc(C#N)cc(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000341800353 130038433 /nfs/dbraw/zinc/03/84/33/130038433.db2.gz RODUGILQDILVJY-UHFFFAOYSA-N 0 2 286.295 0.378 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)NC(=O)c2ccccc2)c1C#N ZINC000357251643 144074552 /nfs/dbraw/zinc/07/45/52/144074552.db2.gz FFPVRNUXWLSLSE-JTQLQIEISA-N 0 2 297.318 0.769 20 30 CCEDLN N#CC1(F)CCN(S(=O)(=O)NCC(F)(F)F)CC1 ZINC000352297346 228216354 /nfs/dbraw/zinc/21/63/54/228216354.db2.gz JURMECDRKPJUAX-UHFFFAOYSA-N 0 2 289.254 0.711 20 30 CCEDLN C=CC[C@@H](CO)CNc1nc(CCOC)ns1 ZINC000340904155 263309138 /nfs/dbraw/zinc/30/91/38/263309138.db2.gz WPIXKDBBKISMRO-SECBINFHSA-N 0 2 257.359 0.745 20 30 CCEDLN C[C@@H]1CN(S(=O)(=O)Nc2nn(C)cc2C#N)[C@H](C)CO1 ZINC000340947240 297059609 /nfs/dbraw/zinc/05/96/09/297059609.db2.gz GMSYILWJGDUNHP-RKDXNWHRSA-N 0 2 299.356 0.058 20 30 CCEDLN N#C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2O)CCO1 ZINC000157826213 303169635 /nfs/dbraw/zinc/16/96/35/303169635.db2.gz QJAMTTVAVJSKAA-VIFPVBQESA-N 0 2 277.236 0.665 20 30 CCEDLN C#CCN(CC#C)C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000120739525 330390910 /nfs/dbraw/zinc/39/09/10/330390910.db2.gz OFFUGGFGPXXETB-UHFFFAOYSA-N 0 2 285.328 0.677 20 30 CCEDLN C=CC(C)(C)CNC(=O)N=c1ncn(CC(=O)N(C)C)[nH]1 ZINC000454865513 331155188 /nfs/dbraw/zinc/15/51/88/331155188.db2.gz AUBXBCNYGRMOKR-UHFFFAOYSA-N 0 2 294.359 0.122 20 30 CCEDLN C#CCN(CC)C(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000491515090 332226928 /nfs/dbraw/zinc/22/69/28/332226928.db2.gz LSDMWHMTNJAYFI-UHFFFAOYSA-N 0 2 284.323 0.786 20 30 CCEDLN C#C[C@@H](CC)NC(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000491732750 332313938 /nfs/dbraw/zinc/31/39/38/332313938.db2.gz CGXQJGZGJQQXPC-JTQLQIEISA-N 0 2 284.323 0.832 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000491780280 332344946 /nfs/dbraw/zinc/34/49/46/332344946.db2.gz KARANIKDQHAGOR-VIFPVBQESA-N 0 2 276.248 0.775 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+](CC)CC2CCC2)CC1 ZINC000491794278 332354047 /nfs/dbraw/zinc/35/40/47/332354047.db2.gz PTLVBBHMODJNFG-UHFFFAOYSA-N 0 2 277.412 0.886 20 30 CCEDLN C[C@H](C#N)CNC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000539210794 333660969 /nfs/dbraw/zinc/66/09/69/333660969.db2.gz GVAJYQYEVLEBMU-SSDOTTSWSA-N 0 2 295.368 0.472 20 30 CCEDLN COCc1ncsc1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357163518 523239089 /nfs/dbraw/zinc/23/90/89/523239089.db2.gz KHYHESDYRFYXSR-UHFFFAOYSA-N 0 2 277.309 0.867 20 30 CCEDLN C=C[C@@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000350518310 527430790 /nfs/dbraw/zinc/43/07/90/527430790.db2.gz ZOQUZUCOWOHUFO-QMMMGPOBSA-N 0 2 253.306 0.123 20 30 CCEDLN C=CCN(CC=C)C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000344259044 527599220 /nfs/dbraw/zinc/59/92/20/527599220.db2.gz CUIQRASLVZZEPY-UHFFFAOYSA-N 0 2 291.355 0.594 20 30 CCEDLN C[C@@H]1C[NH+]=C(NN=Cc2n[nH]c3cc(C(=O)[O-])ccc23)N1 ZINC000779791219 581205178 /nfs/dbraw/zinc/20/51/78/581205178.db2.gz HZVPUJSNDQXTNB-SSDOTTSWSA-N 0 2 286.295 0.532 20 30 CCEDLN C=C[C@@](C)(CCOC)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000782449684 581303867 /nfs/dbraw/zinc/30/38/67/581303867.db2.gz PUBKPTZOSYVDQB-NSHDSACASA-N 0 2 255.274 0.782 20 30 CCEDLN CC1(C)C[C@]1(C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000794160419 581351383 /nfs/dbraw/zinc/35/13/83/581351383.db2.gz JNMGFULDSXYYIG-UPONEAKYSA-N 0 2 266.326 0.351 20 30 CCEDLN C[C@@H]1C[C@@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)CO1 ZINC000784527898 581387259 /nfs/dbraw/zinc/38/72/59/581387259.db2.gz XKIFJMHKBJYWFS-BBBLOLIVSA-N 0 2 261.281 0.737 20 30 CCEDLN COc1cc(C)nc(N=NC2C(=O)OC[C@@H]2C)n1 ZINC000794914983 581390756 /nfs/dbraw/zinc/39/07/56/581390756.db2.gz ORFZRQFNOLOYSF-LURJTMIESA-N 0 2 250.258 0.754 20 30 CCEDLN COc1cc(C)[nH]c(=NN=C2C(=O)OC[C@@H]2C)n1 ZINC000794914983 581390757 /nfs/dbraw/zinc/39/07/57/581390757.db2.gz ORFZRQFNOLOYSF-LURJTMIESA-N 0 2 250.258 0.754 20 30 CCEDLN CCC(=NNc1nnc(C)c(=O)[nH]1)c1nccn1C ZINC000755524144 581643976 /nfs/dbraw/zinc/64/39/76/581643976.db2.gz LHZGMZAIWQKDFM-UHFFFAOYSA-N 0 2 261.289 0.845 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)OC[C@@H](C)C#N ZINC000770939319 581703689 /nfs/dbraw/zinc/70/36/89/581703689.db2.gz ZEQZPUQGULSDFI-QMMMGPOBSA-N 0 2 274.280 0.576 20 30 CCEDLN C=CCn1nnn(C[N@H+](CC)CCC(=O)[O-])c1=S ZINC000736118122 581703831 /nfs/dbraw/zinc/70/38/31/581703831.db2.gz QMPCNBILOPXQET-UHFFFAOYSA-N 0 2 271.346 0.749 20 30 CCEDLN C=CCn1nnn(C[N@@H+](CC)CCC(=O)[O-])c1=S ZINC000736118122 581703834 /nfs/dbraw/zinc/70/38/34/581703834.db2.gz QMPCNBILOPXQET-UHFFFAOYSA-N 0 2 271.346 0.749 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCc3n[nH]cc3C2)[nH]c1C#N ZINC000757845248 581711673 /nfs/dbraw/zinc/71/16/73/581711673.db2.gz UZRBVLIZJVKIFP-ZETCQYMHSA-N 0 2 281.279 0.620 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COC[C@@H]1CCCO1 ZINC000770865283 581775434 /nfs/dbraw/zinc/77/54/34/581775434.db2.gz FAACIKLXORFUHS-QWRGUYRKSA-N 0 2 291.307 0.507 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CC[C@@](F)(C#N)C1 ZINC000759328272 581793642 /nfs/dbraw/zinc/79/36/42/581793642.db2.gz QVZPTEGLNDQTGV-SNVBAGLBSA-N 0 2 295.236 0.908 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000737078729 581897602 /nfs/dbraw/zinc/89/76/02/581897602.db2.gz RHQIVDSTYMYTBW-MNOVXSKESA-N 0 2 267.329 0.544 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000737078729 581897604 /nfs/dbraw/zinc/89/76/04/581897604.db2.gz RHQIVDSTYMYTBW-MNOVXSKESA-N 0 2 267.329 0.544 20 30 CCEDLN COC(=O)N[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000762082853 581930845 /nfs/dbraw/zinc/93/08/45/581930845.db2.gz VEFXOTNUKMWYSI-YUMQZZPRSA-N 0 2 278.268 0.056 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1cc[nH+]c(N(C)C)c1 ZINC000773979934 581951130 /nfs/dbraw/zinc/95/11/30/581951130.db2.gz NBDKWUPAGDRZKU-NSHDSACASA-N 0 2 272.308 0.772 20 30 CCEDLN N#CCOc1ccccc1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774925723 582002959 /nfs/dbraw/zinc/00/29/59/582002959.db2.gz NCFNADRVRHWNFD-UHFFFAOYSA-N 0 2 274.236 0.770 20 30 CCEDLN N#Cc1ccc(NCC(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000774935652 582003507 /nfs/dbraw/zinc/00/35/07/582003507.db2.gz YXUXKJPLTFOZSC-UHFFFAOYSA-N 0 2 273.252 0.537 20 30 CCEDLN N#C[C@@H]1CSCCN1C(=O)C[C@@H]1SC(=N)NC1=O ZINC000775571985 582029207 /nfs/dbraw/zinc/02/92/07/582029207.db2.gz MXQLALMXGGHJNG-RQJHMYQMSA-N 0 2 284.366 0.010 20 30 CCEDLN CC(C)(C#N)CCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000776387553 582071801 /nfs/dbraw/zinc/07/18/01/582071801.db2.gz PHUCHHRMOHAJJM-UHFFFAOYSA-N 0 2 289.295 0.554 20 30 CCEDLN C[C@H]([C@H](C)NC(=O)[C@](C)(C#N)CC(=O)[O-])[NH+]1CCOCC1 ZINC000820114492 597644554 /nfs/dbraw/zinc/64/45/54/597644554.db2.gz NXTGGQPJCGUDKB-WDMOLILDSA-N 0 2 297.355 0.216 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@H](O)c1cccc(F)c1 ZINC000833966537 605685172 /nfs/dbraw/zinc/68/51/72/605685172.db2.gz LSHNAQSIGHLIOZ-RTXFEEFZSA-N 0 2 293.298 0.951 20 30 CCEDLN C#CCCCOc1ccc[nH+]c1NCC(=O)[N-]OC ZINC000896194942 612982988 /nfs/dbraw/zinc/98/29/88/612982988.db2.gz UMSFIPSSLNQEEE-UHFFFAOYSA-N 0 2 263.297 0.963 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)CCc1[nH]cc[nH+]1)C(=O)[O-] ZINC000910293424 613355784 /nfs/dbraw/zinc/35/57/84/613355784.db2.gz YNSNSXXXCHMAGZ-SECBINFHSA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(C)C[C@H](NC(=O)CCc1[nH]cc[nH+]1)C(=O)[O-] ZINC000910293425 613358701 /nfs/dbraw/zinc/35/87/01/613358701.db2.gz YNSNSXXXCHMAGZ-VIFPVBQESA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(Cl)C[C@@H](NC(=O)Cn1cc[nH+]c1)C(=O)[O-] ZINC000910266109 613388627 /nfs/dbraw/zinc/38/86/27/613388627.db2.gz JWNYTYKTQHROSX-MRVPVSSYSA-N 0 2 257.677 0.595 20 30 CCEDLN C=CCC[C@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000909714438 613589445 /nfs/dbraw/zinc/58/94/45/613589445.db2.gz WUEYHMLZTZPURS-JTQLQIEISA-N 0 2 251.286 0.498 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000909515787 613641852 /nfs/dbraw/zinc/64/18/52/613641852.db2.gz GLOALBVCNKBTME-XFXZXTDPSA-N 0 2 282.340 0.364 20 30 CCEDLN C=CC[N@@H+](C/C=C(/C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000825682149 613641917 /nfs/dbraw/zinc/64/19/17/613641917.db2.gz PNERCWFRRHJYKJ-NEOSZVFXSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C=C(/C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000825682149 613641920 /nfs/dbraw/zinc/64/19/20/613641920.db2.gz PNERCWFRRHJYKJ-NEOSZVFXSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CCNc1ncc(C(=O)Nn2cnn(CC)c2=O)s1 ZINC000857268862 613877127 /nfs/dbraw/zinc/87/71/27/613877127.db2.gz WPNHQGKHRPBLLL-UHFFFAOYSA-N 0 2 294.340 0.503 20 30 CCEDLN CCN(CCO)N=Cc1cc([N+](=O)[O-])ccc1O ZINC000842534095 615055157 /nfs/dbraw/zinc/05/51/57/615055157.db2.gz GLFDJWDJCZNQTO-UHFFFAOYSA-N 0 2 253.258 0.949 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829642709 615061545 /nfs/dbraw/zinc/06/15/45/615061545.db2.gz ONFDTCVESANYCR-GXFFZTMASA-N 0 2 285.319 0.493 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829642709 615061546 /nfs/dbraw/zinc/06/15/46/615061546.db2.gz ONFDTCVESANYCR-GXFFZTMASA-N 0 2 285.319 0.493 20 30 CCEDLN CC[S@@](C)(=O)=NS(=O)(=O)N[C@H](C#N)CC(C)C ZINC000906061061 616012284 /nfs/dbraw/zinc/01/22/84/616012284.db2.gz NUGGSRWWGTXRIR-XXFAHNHDSA-N 0 2 281.403 0.877 20 30 CCEDLN CN(CC#N)[C@@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000971569750 616040270 /nfs/dbraw/zinc/04/02/70/616040270.db2.gz CYFXZUSSAAVOCT-HTQZYQBOSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(CC#N)[C@@H]1CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC000971569750 616040271 /nfs/dbraw/zinc/04/02/71/616040271.db2.gz CYFXZUSSAAVOCT-HTQZYQBOSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(CCCn1cc[nH+]c1)C(=O)[C@](C)(C#N)CC(=O)[O-] ZINC000820597548 616076533 /nfs/dbraw/zinc/07/65/33/616076533.db2.gz WSZHKABURFRWQN-ZDUSSCGKSA-N 0 2 278.312 0.736 20 30 CCEDLN CN1CC[C@H]([NH2+][C@@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830927919 616416981 /nfs/dbraw/zinc/41/69/81/616416981.db2.gz FCZRZYDSPWBBCR-NWDGAFQWSA-N 0 2 273.292 0.504 20 30 CCEDLN COCC(COC)NN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000863196924 616736717 /nfs/dbraw/zinc/73/67/17/616736717.db2.gz AJZRZCWNMGQJCN-UHFFFAOYSA-N 0 2 283.284 0.885 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1[C@H](C)CCC2 ZINC000845444740 616839293 /nfs/dbraw/zinc/83/92/93/616839293.db2.gz DXQXIGCQPHMMPJ-RKDXNWHRSA-N 0 2 260.297 0.849 20 30 CCEDLN C[C@@H]1CO[C@@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1 ZINC000892863829 623856885 /nfs/dbraw/zinc/85/68/85/623856885.db2.gz OEAGKSLUVQSTPK-LPEHRKFASA-N 0 2 261.281 0.737 20 30 CCEDLN Cc1ccc([N+](=O)[O-])cc1NN=C1C(=O)NC(=O)NC1=O ZINC000111869467 637811894 /nfs/dbraw/zinc/81/18/94/637811894.db2.gz FCGQEPNRGCPNSM-UHFFFAOYSA-N 0 2 291.223 0.037 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CC[C@@H](C3CC3)O2)c1=O ZINC000917859216 637992200 /nfs/dbraw/zinc/99/22/00/637992200.db2.gz PVOFTSOKUHNYES-MNOVXSKESA-N 0 2 261.281 0.366 20 30 CCEDLN N#CCC1(CNC(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000797768663 640467835 /nfs/dbraw/zinc/46/78/35/640467835.db2.gz QVVWSOFOIJSZGO-ZETCQYMHSA-N 0 2 266.326 0.353 20 30 CCEDLN Cn1ncc2c1[nH]c(NN=C[C@@H]1CCCOC1)nc2=O ZINC000814848278 641078297 /nfs/dbraw/zinc/07/82/97/641078297.db2.gz RMXMQGPSYMZYJX-QMMMGPOBSA-N 0 2 276.300 0.893 20 30 CCEDLN Cn1ncc2c1nc(N=NC[C@@H]1CCCOC1)[nH]c2=O ZINC000814848278 641078303 /nfs/dbraw/zinc/07/83/03/641078303.db2.gz RMXMQGPSYMZYJX-QMMMGPOBSA-N 0 2 276.300 0.893 20 30 CCEDLN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)[C@@H]1COC(=O)N1 ZINC000860450635 644802618 /nfs/dbraw/zinc/80/26/18/644802618.db2.gz WCXXJFMTCWGJFC-WPRPVWTQSA-N 0 2 284.275 0.858 20 30 CCEDLN O=C(NC[C@@H](O)C(F)(F)C(F)(F)F)C(F)F ZINC000882560149 647419075 /nfs/dbraw/zinc/41/90/75/647419075.db2.gz JGFDLPGCWZLFLI-UWTATZPHSA-N 0 2 257.105 0.926 20 30 CCEDLN O=C(C[C@H]1S/C(=N/CC(F)F)NC1=O)NC1CC1 ZINC000887268692 648085432 /nfs/dbraw/zinc/08/54/32/648085432.db2.gz RSUFVWWQMZRFIR-ZCFIWIBFSA-N 0 2 277.296 0.508 20 30 CCEDLN N#CCNC[C@@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001267040013 791472675 /nfs/dbraw/zinc/47/26/75/791472675.db2.gz ACQHTWLWCAUPLL-JGVFFNPUSA-N 0 2 267.226 0.848 20 30 CCEDLN N#CCNC[C@@H]1CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001267040013 791472680 /nfs/dbraw/zinc/47/26/80/791472680.db2.gz ACQHTWLWCAUPLL-JGVFFNPUSA-N 0 2 267.226 0.848 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCCC(C)(C)C2)c(C#N)c1=O ZINC001120814969 798942185 /nfs/dbraw/zinc/94/21/85/798942185.db2.gz LKNHTRKWKIQSGR-UHFFFAOYSA-N 0 2 262.313 0.572 20 30 CCEDLN CC[C@@H](C)CC(=O)NC[C@@H](C)N(CC)CC(=O)NCC#N ZINC001153006724 800580057 /nfs/dbraw/zinc/58/00/57/800580057.db2.gz IEIQADTWRXJGRN-CHWSQXEVSA-N 0 2 296.415 0.889 20 30 CCEDLN N#Cc1c(N)nn(C(=O)c2c[nH]c3cnccc32)c1N ZINC001153002142 800580456 /nfs/dbraw/zinc/58/04/56/800580456.db2.gz HZDPVFHPXRDCRQ-UHFFFAOYSA-N 0 2 267.252 0.484 20 30 CCEDLN N#Cc1cnc(NCCNC(=O)C(F)(F)F)c(C#N)c1 ZINC001156199029 801127552 /nfs/dbraw/zinc/12/75/52/801127552.db2.gz BJRFKJJQURAJTH-UHFFFAOYSA-N 0 2 283.213 0.915 20 30 CCEDLN CC#CCN(C)C(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001160061004 801902363 /nfs/dbraw/zinc/90/23/63/801902363.db2.gz YQOJPSIZVFZGAN-UHFFFAOYSA-N 0 2 286.291 0.362 20 30 CCEDLN N#Cc1cc(Cl)cnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160853456 802033818 /nfs/dbraw/zinc/03/38/18/802033818.db2.gz NRYZDPBWPJLWLV-LURJTMIESA-N 0 2 295.711 0.554 20 30 CCEDLN C#C[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccccc1 ZINC001163581419 802573235 /nfs/dbraw/zinc/57/32/35/802573235.db2.gz CAZXWGGNCBZPEG-GFCCVEGCSA-N 0 2 280.287 0.732 20 30 CCEDLN N#Cc1cnc(NCCNC(=O)C(F)(F)F)nc1 ZINC001164236588 802692932 /nfs/dbraw/zinc/69/29/32/802692932.db2.gz MLECWBJWIQDWOQ-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN N#CCCCNC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001226132664 805196455 /nfs/dbraw/zinc/19/64/55/805196455.db2.gz IXDFPBWJJZIYGR-VIFPVBQESA-N 0 2 278.316 0.703 20 30 CCEDLN CCC1=C(Oc2nc(O)cc(=O)[nH]2)C(=O)[C@H](C)O1 ZINC001228387448 805442950 /nfs/dbraw/zinc/44/29/50/805442950.db2.gz AKLFZGDLKRUWKP-YFKPBYRVSA-N 0 2 252.226 0.876 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccccc1 ZINC001251169914 807671730 /nfs/dbraw/zinc/67/17/30/807671730.db2.gz AHBMOXJIULDTGM-SNVBAGLBSA-N 0 2 268.294 0.420 20 30 CCEDLN C=CC[C@@H](NC(=O)C[C@@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001261514893 809004942 /nfs/dbraw/zinc/00/49/42/809004942.db2.gz QSIWGICVRXYQMM-NXEZZACHSA-N 0 2 251.286 0.980 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001261843349 809106331 /nfs/dbraw/zinc/10/63/31/809106331.db2.gz DEFSCHXATSNQKM-PSASIEDQSA-N 0 2 251.286 0.734 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001261843349 809106335 /nfs/dbraw/zinc/10/63/35/809106335.db2.gz DEFSCHXATSNQKM-PSASIEDQSA-N 0 2 251.286 0.734 20 30 CCEDLN CN(CC[N@H+](C)Cc1n[nH]c(=O)[n-]1)C(=O)C#CC(C)(C)C ZINC001272013630 814717666 /nfs/dbraw/zinc/71/76/66/814717666.db2.gz OHZXACSGGQCGEI-UHFFFAOYSA-N 0 2 293.371 0.450 20 30 CCEDLN CN(CC[N@@H+](C)Cc1n[nH]c(=O)[n-]1)C(=O)C#CC(C)(C)C ZINC001272013630 814717672 /nfs/dbraw/zinc/71/76/72/814717672.db2.gz OHZXACSGGQCGEI-UHFFFAOYSA-N 0 2 293.371 0.450 20 30 CCEDLN C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033010063 818423004 /nfs/dbraw/zinc/42/30/04/818423004.db2.gz QBWBYZLMDVMEGH-SNVBAGLBSA-N 0 2 262.313 0.203 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033010063 818423006 /nfs/dbraw/zinc/42/30/06/818423006.db2.gz QBWBYZLMDVMEGH-SNVBAGLBSA-N 0 2 262.313 0.203 20 30 CCEDLN C[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)c1ccc(C#N)cc1 ZINC001182798089 843915558 /nfs/dbraw/zinc/91/55/58/843915558.db2.gz IDMNZWHEHSNWMW-MRVPVSSYSA-N 0 2 271.280 0.802 20 30 CCEDLN N#C[C@@H]1CNCCN1C(=O)c1c(F)ccc(F)c1O ZINC001192693537 845893484 /nfs/dbraw/zinc/89/34/84/845893484.db2.gz KRWVHUOCDHEERT-SSDOTTSWSA-N 0 2 267.235 0.608 20 30 CCEDLN N#CCS(=O)(=O)Nc1cncc(OC(F)F)c1 ZINC001192950871 845932922 /nfs/dbraw/zinc/93/29/22/845932922.db2.gz DGDFKQMBBKNTGE-UHFFFAOYSA-N 0 2 263.225 0.948 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cc(F)cc(C(N)=O)c1 ZINC001193150047 846006454 /nfs/dbraw/zinc/00/64/54/846006454.db2.gz CIGRFNCWMLDPEF-ZCFIWIBFSA-N 0 2 271.273 0.578 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cccc(F)c1CO ZINC001193149720 846006855 /nfs/dbraw/zinc/00/68/55/846006855.db2.gz RQISTDSSGJWMDH-ZETCQYMHSA-N 0 2 258.274 0.972 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)NC1(C#N)Cc2ccccc2C1 ZINC001193192329 846013749 /nfs/dbraw/zinc/01/37/49/846013749.db2.gz DBQJPSBQGJKIMT-SNVBAGLBSA-N 0 2 275.333 0.879 20 30 CCEDLN C#Cc1cc(=NC(=O)c2nccc(OC)c2O)cc[nH]1 ZINC001193521354 846104453 /nfs/dbraw/zinc/10/44/53/846104453.db2.gz XBMCXUMVAMVJPN-UHFFFAOYSA-N 0 2 269.260 0.846 20 30 CCEDLN Cc1cc(N(C(=N)N)C(=O)c2ccc(C#N)cc2O)n[nH]1 ZINC001195768594 846616144 /nfs/dbraw/zinc/61/61/44/846616144.db2.gz NNQQOPGLPRBGMG-UHFFFAOYSA-N 0 2 284.279 0.836 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(OC)cc1 ZINC001251962620 847474146 /nfs/dbraw/zinc/47/41/46/847474146.db2.gz KXLFSVLHBPJALV-NSHDSACASA-N 0 2 298.320 0.429 20 30 CCEDLN C#CCN1CC2(C1)CN(C(=O)C(F)C(F)(F)F)CCO2 ZINC001053262775 852719844 /nfs/dbraw/zinc/71/98/44/852719844.db2.gz CCDCHZNUIHGELJ-VIFPVBQESA-N 0 2 294.248 0.433 20 30 CCEDLN C#CCN1CC2(C1)CN(C(=O)[C@H](F)C(F)(F)F)CCO2 ZINC001053262775 852719852 /nfs/dbraw/zinc/71/98/52/852719852.db2.gz CCDCHZNUIHGELJ-VIFPVBQESA-N 0 2 294.248 0.433 20 30 CCEDLN C[C@H](CNC(=O)C(F)C(F)(F)F)N(C)CC#N ZINC001485305206 896952126 /nfs/dbraw/zinc/95/21/26/896952126.db2.gz ASKHSQDHRQAJII-RQJHMYQMSA-N 0 2 255.215 0.847 20 30 CCEDLN C[C@H](CNC(=O)[C@H](F)C(F)(F)F)N(C)CC#N ZINC001485305206 896952134 /nfs/dbraw/zinc/95/21/34/896952134.db2.gz ASKHSQDHRQAJII-RQJHMYQMSA-N 0 2 255.215 0.847 20 30 CCEDLN O=C(C#CC1CC1)NCCNC(=O)C(F)C(F)(F)F ZINC001292714413 906332267 /nfs/dbraw/zinc/33/22/67/906332267.db2.gz LPDAZNKHXDWKBO-VIFPVBQESA-N 0 2 280.221 0.533 20 30 CCEDLN O=C(C#CC1CC1)NCCNC(=O)[C@H](F)C(F)(F)F ZINC001292714413 906332279 /nfs/dbraw/zinc/33/22/79/906332279.db2.gz LPDAZNKHXDWKBO-VIFPVBQESA-N 0 2 280.221 0.533 20 30 CCEDLN CC(C)[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C1CC1 ZINC001337221172 908077723 /nfs/dbraw/zinc/07/77/23/908077723.db2.gz SIPKDTGOHHCPGL-JTQLQIEISA-N 0 2 262.313 0.792 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ccc(F)cc2F)c1=O ZINC001307359675 908307885 /nfs/dbraw/zinc/30/78/85/908307885.db2.gz OAJCZLYXGUYOIC-UHFFFAOYSA-N 0 2 263.203 0.735 20 30 CCEDLN N#CCN1CCO[C@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001319309731 910093337 /nfs/dbraw/zinc/09/33/37/910093337.db2.gz MFUWGNBTIWCKFR-HTQZYQBOSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCN1CCO[C@H](CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001319309731 910093344 /nfs/dbraw/zinc/09/33/44/910093344.db2.gz MFUWGNBTIWCKFR-HTQZYQBOSA-N 0 2 283.225 0.227 20 30 CCEDLN CCc1nc(CNC(=O)c2ccc(C#N)c(O)c2)n[nH]1 ZINC001417880049 921673437 /nfs/dbraw/zinc/67/34/37/921673437.db2.gz VEJOPUHJMCZSDZ-UHFFFAOYSA-N 0 2 271.280 0.874 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC001339539454 921756935 /nfs/dbraw/zinc/75/69/35/921756935.db2.gz MJWJYNPMZKCCKM-UWVGGRQHSA-N 0 2 270.354 0.016 20 30 CCEDLN Cc1nc(Cn2c(=O)[nH]cc(C#N)c2=O)c(C)s1 ZINC001329408561 915889189 /nfs/dbraw/zinc/88/91/89/915889189.db2.gz BRWBGRBAZAQPQD-UHFFFAOYSA-N 0 2 262.294 0.530 20 30 CCEDLN C[C@@H](C(=O)Nc1nc(C#N)c(C#N)[n-]1)n1cc[nH+]c1 ZINC001332227311 917970760 /nfs/dbraw/zinc/97/07/60/917970760.db2.gz LTZIPLKDIWBKKL-ZETCQYMHSA-N 0 2 255.241 0.549 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC[C@@H]2CCOC2)c(C#N)c1=O ZINC001336647453 920900858 /nfs/dbraw/zinc/90/08/58/920900858.db2.gz ACELIVAOIQJKHE-SECBINFHSA-N 0 2 278.312 0.174 20 30 CCEDLN CCn1ccnc1[C@@H](C#N)C(=O)C1(C(=O)NC)CCC1 ZINC001346096698 924071346 /nfs/dbraw/zinc/07/13/46/924071346.db2.gz SOTZYIVGMANJBU-JTQLQIEISA-N 0 2 274.324 0.996 20 30 CCEDLN C#CCO[C@@H](C)C(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001348980943 924858984 /nfs/dbraw/zinc/85/89/84/924858984.db2.gz RUFOOSFUFSFEGI-YUMQZZPRSA-N 0 2 298.236 0.158 20 30 CCEDLN C#CCO[C@@H](C)C(=O)NCCNC(=O)[C@H](F)C(F)(F)F ZINC001348980943 924858994 /nfs/dbraw/zinc/85/89/94/924858994.db2.gz RUFOOSFUFSFEGI-YUMQZZPRSA-N 0 2 298.236 0.158 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1cc(OC)ns1)C(=O)[O-] ZINC001350610505 925239578 /nfs/dbraw/zinc/23/95/78/925239578.db2.gz IAYXTMHREYAMBM-VIFPVBQESA-N 0 2 272.326 0.897 20 30 CCEDLN CCCN(CCC)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354070080 926003377 /nfs/dbraw/zinc/00/33/77/926003377.db2.gz JLGFQGBJCYPNFJ-UHFFFAOYSA-N 0 2 250.302 0.572 20 30 CCEDLN CC[C@@H](C)[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354089999 926011944 /nfs/dbraw/zinc/01/19/44/926011944.db2.gz NDVLNLIUDCRIKI-HTQZYQBOSA-N 0 2 250.302 0.792 20 30 CCEDLN N#C[C@@H](C(=O)[C@@H]1CSCC(=O)N1)c1ccccn1 ZINC001356240165 926358720 /nfs/dbraw/zinc/35/87/20/926358720.db2.gz WCMSEVZLERGXEU-SCZZXKLOSA-N 0 2 261.306 0.489 20 30 CCEDLN CC(C)c1nn(C)cc1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413884664 926861856 /nfs/dbraw/zinc/86/18/56/926861856.db2.gz FKDZBTRHURMNTQ-UHFFFAOYSA-N 0 2 288.311 0.546 20 30 CCEDLN Cc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)cc(C)c1C#N ZINC001362416865 927989117 /nfs/dbraw/zinc/98/91/17/927989117.db2.gz SCNUKMRHTICYHL-UHFFFAOYSA-N 0 2 271.280 0.929 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC001362828198 928541680 /nfs/dbraw/zinc/54/16/80/928541680.db2.gz SBNYLYBWCBTMBL-NSHDSACASA-N 0 2 297.318 0.909 20 30 CCEDLN CCOc1n[nH]c(NC(=O)c2[nH]c(=O)c(C#N)cc2C)n1 ZINC001363267670 929051723 /nfs/dbraw/zinc/05/17/23/929051723.db2.gz FMAHROCKZYXSJK-UHFFFAOYSA-N 0 2 288.267 0.736 20 30 CCEDLN CC[C@@H]1COCC[N@@H+]1CCNC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC001589626759 949487400 /nfs/dbraw/zinc/48/74/00/949487400.db2.gz QADVKXKHAYWMCJ-RISCZKNCSA-N 0 2 297.355 0.218 20 30 CCEDLN CC[C@@H]1COCC[N@H+]1CCNC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC001589626759 949487410 /nfs/dbraw/zinc/48/74/10/949487410.db2.gz QADVKXKHAYWMCJ-RISCZKNCSA-N 0 2 297.355 0.218 20 30 CCEDLN Cn1c[nH+]c(CCNC(=O)[C@](C)(C#N)CC(=O)[O-])c1 ZINC001574462624 961548859 /nfs/dbraw/zinc/54/88/59/961548859.db2.gz FQOKIBNWOCIERO-LBPRGKRZSA-N 0 2 264.285 0.083 20 30 CCEDLN N#CCc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)[O-])cc1 ZINC000399035499 973188601 /nfs/dbraw/zinc/18/86/01/973188601.db2.gz NXKGNQCMYZGIDE-CYBMUJFWSA-N 0 2 287.319 0.528 20 30 CCEDLN N#CCc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)[O-])cc1 ZINC000399035499 973188610 /nfs/dbraw/zinc/18/86/10/973188610.db2.gz NXKGNQCMYZGIDE-CYBMUJFWSA-N 0 2 287.319 0.528 20 30 CCEDLN C#CC[N@@H+](CC)CC(=O)Nc1cccc(C(=O)[O-])n1 ZINC001588468216 983500476 /nfs/dbraw/zinc/50/04/76/983500476.db2.gz RVCAHYCAPKOJIF-UHFFFAOYSA-N 0 2 261.281 0.673 20 30 CCEDLN C#CC[N@H+](CC)CC(=O)Nc1cccc(C(=O)[O-])n1 ZINC001588468216 983500480 /nfs/dbraw/zinc/50/04/80/983500480.db2.gz RVCAHYCAPKOJIF-UHFFFAOYSA-N 0 2 261.281 0.673 20 30 CCEDLN CCN(C)C(=O)C[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001596182919 983554622 /nfs/dbraw/zinc/55/46/22/983554622.db2.gz BSNREDHOHIZOMJ-CYBMUJFWSA-N 0 2 275.308 0.752 20 30 CCEDLN CC[N@H+](CC(=O)[O-])CC(=O)NCc1cccc(C#N)c1 ZINC001596222139 983613407 /nfs/dbraw/zinc/61/34/07/983613407.db2.gz HYQGZBWROZFWHA-UHFFFAOYSA-N 0 2 275.308 0.581 20 30 CCEDLN CC[N@@H+](CC(=O)[O-])CC(=O)NCc1cccc(C#N)c1 ZINC001596222139 983613411 /nfs/dbraw/zinc/61/34/11/983613411.db2.gz HYQGZBWROZFWHA-UHFFFAOYSA-N 0 2 275.308 0.581 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC001588624472 983732941 /nfs/dbraw/zinc/73/29/41/983732941.db2.gz JUWBGMSGKWRRKH-NSHDSACASA-N 0 2 270.329 0.244 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC001588624472 983732943 /nfs/dbraw/zinc/73/29/43/983732943.db2.gz JUWBGMSGKWRRKH-NSHDSACASA-N 0 2 270.329 0.244 20 30 CCEDLN C=CCO[C@H]1CC[N@@H+](CN2C[C@@H](C(=O)[O-])OC2=O)C1 ZINC001588849878 984376409 /nfs/dbraw/zinc/37/64/09/984376409.db2.gz MWUQWCNHXXRNRK-UWVGGRQHSA-N 0 2 270.285 0.126 20 30 CCEDLN C=CCO[C@H]1CC[N@H+](CN2C[C@@H](C(=O)[O-])OC2=O)C1 ZINC001588849878 984376415 /nfs/dbraw/zinc/37/64/15/984376415.db2.gz MWUQWCNHXXRNRK-UWVGGRQHSA-N 0 2 270.285 0.126 20 30 CCEDLN C=CCO[C@H]1CC[N@@H+](Cn2cc(C(=O)[O-])nn2)C1 ZINC001588850143 984379053 /nfs/dbraw/zinc/37/90/53/984379053.db2.gz ZCQYWBAISSDZCC-VIFPVBQESA-N 0 2 252.274 0.211 20 30 CCEDLN C=CCO[C@H]1CC[N@H+](Cn2cc(C(=O)[O-])nn2)C1 ZINC001588850143 984379059 /nfs/dbraw/zinc/37/90/59/984379059.db2.gz ZCQYWBAISSDZCC-VIFPVBQESA-N 0 2 252.274 0.211 20 30 CCEDLN COCC[N@H+](CCC#N)C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC001599235889 997945746 /nfs/dbraw/zinc/94/57/46/997945746.db2.gz WCLIOZXIUNEGTM-IUCAKERBSA-N 0 2 262.256 0.814 20 30 CCEDLN COCC[N@@H+](CCC#N)C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC001599235889 997945759 /nfs/dbraw/zinc/94/57/59/997945759.db2.gz WCLIOZXIUNEGTM-IUCAKERBSA-N 0 2 262.256 0.814 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@H]2[C@@H]3COC[C@@H]32)s1 ZINC000330063882 529834211 /nfs/dbraw/zinc/83/42/11/529834211.db2.gz QKDBGRLKSMYUIY-KPCSLPGQSA-N 0 2 254.315 0.146 20 30 CCEDLN CN1CC[N@H+](C)[C@H](CNC(=O)N=c2cn[n-]s2)C1 ZINC000330204983 530071018 /nfs/dbraw/zinc/07/10/18/530071018.db2.gz CBCQZWJNGYNIBN-MRVPVSSYSA-N 0 2 270.362 0.110 20 30 CCEDLN CN1CC[N@@H+](C)[C@H](CNC(=O)N=c2cn[n-]s2)C1 ZINC000330204983 530071019 /nfs/dbraw/zinc/07/10/19/530071019.db2.gz CBCQZWJNGYNIBN-MRVPVSSYSA-N 0 2 270.362 0.110 20 30 CCEDLN CN(C)c1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)ccn1 ZINC000047088045 348370945 /nfs/dbraw/zinc/37/09/45/348370945.db2.gz YIGDFSXFEOITSL-UHFFFAOYSA-N 0 2 281.279 0.866 20 30 CCEDLN CCCN(CC#N)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000056485441 348591327 /nfs/dbraw/zinc/59/13/27/348591327.db2.gz IJHAFXVUSVSYSY-UHFFFAOYSA-N 0 2 287.279 0.399 20 30 CCEDLN CC[C@@]1(C)NC(=O)N(NC(=O)c2cc(C#N)cs2)C1=O ZINC000193167893 351814340 /nfs/dbraw/zinc/81/43/40/351814340.db2.gz CWYCMFGJPQJUFW-GFCCVEGCSA-N 0 2 292.320 0.985 20 30 CCEDLN C#C[C@@H](CCC)NS(=O)(=O)NCC(F)(F)F ZINC000229959897 352098324 /nfs/dbraw/zinc/09/83/24/352098324.db2.gz FYPKDMUIGIBEBM-ZETCQYMHSA-N 0 2 258.265 0.775 20 30 CCEDLN N#Cc1cccc(N2CCN(Cc3n[nH]c(=O)[nH]3)CC2)n1 ZINC000355082956 356571546 /nfs/dbraw/zinc/57/15/46/356571546.db2.gz RRYGVKHLBZWXFV-UHFFFAOYSA-N 0 2 285.311 0.099 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 ZINC000610620408 363587132 /nfs/dbraw/zinc/58/71/32/363587132.db2.gz BUWNYVSKRYZWRA-VIFPVBQESA-N 0 2 299.290 0.283 20 30 CCEDLN C=C[C@@H](C(=O)OC)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000588973852 359354021 /nfs/dbraw/zinc/35/40/21/359354021.db2.gz JUECWFXSVVDDPC-IUCAKERBSA-N 0 2 266.301 0.417 20 30 CCEDLN N#Cc1cccc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)n1 ZINC000592796236 359938540 /nfs/dbraw/zinc/93/85/40/359938540.db2.gz XBPDHMPQCIJAON-UHFFFAOYSA-N 0 2 298.306 0.797 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000592923758 359982546 /nfs/dbraw/zinc/98/25/46/359982546.db2.gz GZQAAORHGITXHD-VIFPVBQESA-N 0 2 278.264 0.805 20 30 CCEDLN C[C@@H](Cc1ccc(C#N)cc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000594307187 360271146 /nfs/dbraw/zinc/27/11/46/360271146.db2.gz HCNGPAHNKXYMCR-VIFPVBQESA-N 0 2 285.307 0.877 20 30 CCEDLN CC(C)[C@H](C#N)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000611432240 363718369 /nfs/dbraw/zinc/71/83/69/363718369.db2.gz XIJYKEHGRFAATK-JTQLQIEISA-N 0 2 264.333 0.176 20 30 CCEDLN C[C@@]1(C#N)CCN(Cc2cc(=O)n3[nH]ccc3n2)C1 ZINC000595841243 360675826 /nfs/dbraw/zinc/67/58/26/360675826.db2.gz UIHUWRRNXSFETJ-ZDUSSCGKSA-N 0 2 257.297 0.758 20 30 CCEDLN N#Cc1nc(NCc2n[nH]c(=O)[nH]2)ccc1Cl ZINC000301631359 201105968 /nfs/dbraw/zinc/10/59/68/201105968.db2.gz TZYQTNSDQABKPP-UHFFFAOYSA-N 0 2 250.649 0.630 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc(N3CCC3)nc2)c1C#N ZINC000598699469 361489691 /nfs/dbraw/zinc/48/96/91/361489691.db2.gz IWDCPVRYIOFPMV-UHFFFAOYSA-N 0 2 282.307 0.869 20 30 CCEDLN C=C[C@](C)(O)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000614260164 364552010 /nfs/dbraw/zinc/55/20/10/364552010.db2.gz RQBBPGGSSFXART-LBPRGKRZSA-N 0 2 266.301 0.153 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ccn(CC(F)(F)F)n2)c1=O ZINC000574277267 335006333 /nfs/dbraw/zinc/00/63/33/335006333.db2.gz UFFNETREJMSORS-UHFFFAOYSA-N 0 2 299.212 0.215 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000630188049 369997285 /nfs/dbraw/zinc/99/72/85/369997285.db2.gz UJGGTSDMXZBVAB-KOLCDFICSA-N 0 2 281.312 0.360 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000630188049 369997287 /nfs/dbraw/zinc/99/72/87/369997287.db2.gz UJGGTSDMXZBVAB-KOLCDFICSA-N 0 2 281.312 0.360 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000630188052 369997421 /nfs/dbraw/zinc/99/74/21/369997421.db2.gz UJGGTSDMXZBVAB-ONGXEEELSA-N 0 2 281.312 0.360 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000630188052 369997425 /nfs/dbraw/zinc/99/74/25/369997425.db2.gz UJGGTSDMXZBVAB-ONGXEEELSA-N 0 2 281.312 0.360 20 30 CCEDLN C=C(C)CN(CC)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640323002 376315051 /nfs/dbraw/zinc/31/50/51/376315051.db2.gz COADIZDXZKQULU-UHFFFAOYSA-N 0 2 277.328 0.688 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc(C#N)cn2)[nH]c1C#N ZINC000518610662 249256306 /nfs/dbraw/zinc/25/63/06/249256306.db2.gz SJMLPDMSEZZAQE-UHFFFAOYSA-N 0 2 263.220 0.672 20 30 CCEDLN C=CCOCCCC(=O)NCCS(=O)(=O)NC(C)C ZINC000266284457 190246194 /nfs/dbraw/zinc/24/61/94/190246194.db2.gz LVJIXQPQCCDNCZ-UHFFFAOYSA-N 0 2 292.401 0.413 20 30 CCEDLN N#C[C@@]1(NC(=O)C2=NN(c3ccccc3)CC2=O)CCOC1 ZINC000358444515 389150920 /nfs/dbraw/zinc/15/09/20/389150920.db2.gz MNPDJKGQUFORTP-HNNXBMFYSA-N 0 2 298.302 0.990 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@H+](C)CCCn1cc[nH+]c1 ZINC000130370772 389204746 /nfs/dbraw/zinc/20/47/46/389204746.db2.gz PVICOJXXLHSYHQ-CYBMUJFWSA-N 0 2 277.372 0.966 20 30 CCEDLN Cn1cccc1C(=O)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000351251417 389570339 /nfs/dbraw/zinc/57/03/39/389570339.db2.gz LMUBOHLVIBVBLL-UHFFFAOYSA-N 0 2 268.236 0.313 20 30 CCEDLN N#Cc1nc(NC(=O)c2cnn(CCF)c2)[nH]c1C#N ZINC000351308174 389573006 /nfs/dbraw/zinc/57/30/06/389573006.db2.gz VIXKOPNRWSNHIE-UHFFFAOYSA-N 0 2 273.231 0.571 20 30 CCEDLN C=CCCN(C)C(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425720467 389655411 /nfs/dbraw/zinc/65/54/11/389655411.db2.gz YMQVUETWMPTLCD-UHFFFAOYSA-N 0 2 281.316 0.303 20 30 CCEDLN N#Cc1nc(NCCc2nc(N)no2)ccc1Cl ZINC000444071813 389889567 /nfs/dbraw/zinc/88/95/67/389889567.db2.gz NAOBTELQOQGGLM-UHFFFAOYSA-N 0 2 264.676 0.479 20 30 CCEDLN C=C(C)CN(CC)C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000445931944 389928018 /nfs/dbraw/zinc/92/80/18/389928018.db2.gz IESAIFLTDXOBCD-UHFFFAOYSA-N 0 2 293.371 0.818 20 30 CCEDLN N#Cc1ccc(C2(C(=O)NCc3n[nH]c(=O)[nH]3)CC2)cc1 ZINC000440476438 390037646 /nfs/dbraw/zinc/03/76/46/390037646.db2.gz VPBZAVPPVDJIQC-UHFFFAOYSA-N 0 2 283.291 0.730 20 30 CCEDLN N#Cc1ncn(CCNC(=O)c2cc(F)c(O)c(F)c2)n1 ZINC000436659688 389981747 /nfs/dbraw/zinc/98/17/47/389981747.db2.gz SORTVEDSWMDFTO-UHFFFAOYSA-N 0 2 293.233 0.564 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CC23CCOCC3)[nH]c1C#N ZINC000530657274 390877277 /nfs/dbraw/zinc/87/72/77/390877277.db2.gz CSCCZFXBVWWSFE-MRVPVSSYSA-N 0 2 271.280 0.908 20 30 CCEDLN COC(=O)c1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)ccn1 ZINC000357263893 144075986 /nfs/dbraw/zinc/07/59/86/144075986.db2.gz UZKQVKRNOYRXOM-UHFFFAOYSA-N 0 2 285.263 0.446 20 30 CCEDLN C=C[C@H]1CCCCN1C(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651759938 411931091 /nfs/dbraw/zinc/93/10/91/411931091.db2.gz IJTFSRPPJLVCMM-NSHDSACASA-N 0 2 291.355 0.787 20 30 CCEDLN N#C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CCO1 ZINC000106292489 261369204 /nfs/dbraw/zinc/36/92/04/261369204.db2.gz ALZSCYKNFAQODB-VIFPVBQESA-N 0 2 277.236 0.665 20 30 CCEDLN C/N=C1/S[C@@H](CC(=O)NCC(F)(F)F)C(=O)N1C ZINC000195216167 262247945 /nfs/dbraw/zinc/24/79/45/262247945.db2.gz WTRGXINNXGXIOQ-RUIVQRGHSA-N 0 2 283.275 0.615 20 30 CCEDLN O=C(CNC(=O)C(F)C(F)(F)F)NCC(F)(F)F ZINC000277524367 263041691 /nfs/dbraw/zinc/04/16/91/263041691.db2.gz UEKJKLJGJAZEDO-SCSAIBSYSA-N 0 2 284.131 0.682 20 30 CCEDLN O=C(CNC(=O)[C@@H](F)C(F)(F)F)NCC(F)(F)F ZINC000277524367 263041690 /nfs/dbraw/zinc/04/16/90/263041690.db2.gz UEKJKLJGJAZEDO-SCSAIBSYSA-N 0 2 284.131 0.682 20 30 CCEDLN C=CCNC(=O)CN(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000131866727 264381285 /nfs/dbraw/zinc/38/12/85/264381285.db2.gz OKXATBVUKGCAFY-UHFFFAOYSA-N 0 2 292.364 0.719 20 30 CCEDLN C[C@H](CC(=O)Nc1nc(C#N)c(C#N)[nH]1)n1cccn1 ZINC000425145821 533692276 /nfs/dbraw/zinc/69/22/76/533692276.db2.gz OTDGSOBYFZFYAB-MRVPVSSYSA-N 0 2 269.268 0.939 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCCc3n[nH]cc32)[nH]c1C#N ZINC000136037289 303216320 /nfs/dbraw/zinc/21/63/20/303216320.db2.gz HFMCCDKUBDBXCD-ZETCQYMHSA-N 0 2 281.279 0.935 20 30 CCEDLN C[C@H](Sc1n[n-]c(=[NH2+])n1C)C(=O)N(C)CCC#N ZINC000563820511 328521304 /nfs/dbraw/zinc/52/13/04/328521304.db2.gz WJMAQDOZJYTRER-ZETCQYMHSA-N 0 2 268.346 0.080 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccnn2CC(F)F)[nH]c1C#N ZINC000584212137 327067906 /nfs/dbraw/zinc/06/79/06/327067906.db2.gz KJJONRMBAWBKDO-UHFFFAOYSA-N 0 2 291.221 0.867 20 30 CCEDLN C=C(C)CN(C)C(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425696794 329641748 /nfs/dbraw/zinc/64/17/48/329641748.db2.gz BNZQRKXGYMUUFC-UHFFFAOYSA-N 0 2 281.316 0.303 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2[C@H](C)CC[C@@H]2C)CC1 ZINC000490852047 332120729 /nfs/dbraw/zinc/12/07/29/332120729.db2.gz KNCSMADRXLYBDU-OKILXGFUSA-N 0 2 263.385 0.637 20 30 CCEDLN C[C@@H](C#N)CNC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000541503476 333777523 /nfs/dbraw/zinc/77/75/23/333777523.db2.gz CJCKUPCQPRGFFB-QMMMGPOBSA-N 0 2 250.306 0.736 20 30 CCEDLN COC(=O)c1cc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)c[nH]1 ZINC000451696556 533729460 /nfs/dbraw/zinc/72/94/60/533729460.db2.gz GIVGVAAYPVDHEE-UHFFFAOYSA-N 0 2 299.290 0.948 20 30 CCEDLN COc1nn(C)cc1NS(=O)(=O)c1cncc(C#N)c1 ZINC000357076196 525093225 /nfs/dbraw/zinc/09/32/25/525093225.db2.gz IGOVGDKQZFRXDI-UHFFFAOYSA-N 0 2 293.308 0.496 20 30 CCEDLN Cc1nnc(NN=C2CCCc3c[nH]nc32)[nH]c1=O ZINC000788968127 581129264 /nfs/dbraw/zinc/12/92/64/581129264.db2.gz TYZFLDIZFUPPLO-UHFFFAOYSA-N 0 2 259.273 0.761 20 30 CCEDLN C=CCN(CC(=O)OCC)C(=O)C[C@H]1SC(=N)NC1=O ZINC000781348303 581265653 /nfs/dbraw/zinc/26/56/53/581265653.db2.gz FGEHKHQYNWBRMK-MRVPVSSYSA-N 0 2 299.352 0.121 20 30 CCEDLN COCC[N@H+](CC(=O)[O-])CC(=O)NC1(C#N)CCCCC1 ZINC000737777524 581320612 /nfs/dbraw/zinc/32/06/12/581320612.db2.gz BNOOIVDYTQANGX-UHFFFAOYSA-N 0 2 297.355 0.362 20 30 CCEDLN COCC[N@@H+](CC(=O)[O-])CC(=O)NC1(C#N)CCCCC1 ZINC000737777524 581320615 /nfs/dbraw/zinc/32/06/15/581320615.db2.gz BNOOIVDYTQANGX-UHFFFAOYSA-N 0 2 297.355 0.362 20 30 CCEDLN N#C[C@]1(F)CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000787376183 581469514 /nfs/dbraw/zinc/46/95/14/581469514.db2.gz CQUNUAAKVCBLJZ-LHLIQPBNSA-N 0 2 270.289 0.007 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[N@H+]2CCC[C@H]2C(=O)[O-])cc1 ZINC000739118714 581507977 /nfs/dbraw/zinc/50/79/77/581507977.db2.gz WBIGIYMEISLYJS-ZDUSSCGKSA-N 0 2 287.319 0.723 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[N@@H+]2CCC[C@H]2C(=O)[O-])cc1 ZINC000739118714 581507980 /nfs/dbraw/zinc/50/79/80/581507980.db2.gz WBIGIYMEISLYJS-ZDUSSCGKSA-N 0 2 287.319 0.723 20 30 CCEDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)c1nccnc1C#N ZINC000739686746 581593448 /nfs/dbraw/zinc/59/34/48/581593448.db2.gz JGCDNEPHLQPYHD-UHFFFAOYSA-N 0 2 290.327 0.080 20 30 CCEDLN CCCNC(=O)CCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000729521993 581602300 /nfs/dbraw/zinc/60/23/00/581602300.db2.gz CFRYNEUKQXJHOY-UHFFFAOYSA-N 0 2 288.311 0.788 20 30 CCEDLN Cc1nnc(S)n(N=Cc2ccccc2C#N)c1=O ZINC000755509922 581643187 /nfs/dbraw/zinc/64/31/87/581643187.db2.gz AZPPZCMHKPTJOF-UHFFFAOYSA-N 0 2 271.305 0.989 20 30 CCEDLN N#Cc1ccc(NC(=O)C[N@H+]2CC[C@H](NC(=O)[O-])C2)cc1 ZINC000740314889 581664558 /nfs/dbraw/zinc/66/45/58/581664558.db2.gz DFFMNAZQYJMNAC-LBPRGKRZSA-N 0 2 288.307 0.839 20 30 CCEDLN N#Cc1ccc(NC(=O)C[N@@H+]2CC[C@H](NC(=O)[O-])C2)cc1 ZINC000740314889 581664561 /nfs/dbraw/zinc/66/45/61/581664561.db2.gz DFFMNAZQYJMNAC-LBPRGKRZSA-N 0 2 288.307 0.839 20 30 CCEDLN C[C@](O)(CC(=O)Nc1nc(C#N)c(C#N)[nH]1)C1CC1 ZINC000756752670 581677309 /nfs/dbraw/zinc/67/73/09/581677309.db2.gz GWPXLWDJYMSHGE-LBPRGKRZSA-N 0 2 259.269 0.643 20 30 CCEDLN CC[C@@]1(C)NC(=O)N(NC(=O)c2ccc(C#N)nc2)C1=O ZINC000769856682 581711448 /nfs/dbraw/zinc/71/14/48/581711448.db2.gz WTPSLVSQXIWUKI-CYBMUJFWSA-N 0 2 287.279 0.319 20 30 CCEDLN Cc1nnc(NN=Cc2cc(C(N)=O)cs2)[nH]c1=O ZINC000755881612 581725519 /nfs/dbraw/zinc/72/55/19/581725519.db2.gz VSSPVJKYTUVLPY-UHFFFAOYSA-N 0 2 278.297 0.492 20 30 CCEDLN COC[C@@H](C)CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770871200 581775244 /nfs/dbraw/zinc/77/52/44/581775244.db2.gz INMFLONHTOGEGT-UWVGGRQHSA-N 0 2 263.297 0.984 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCn1ccccc1=O ZINC000770861515 581775586 /nfs/dbraw/zinc/77/55/86/581775586.db2.gz FZKIQBYJANYADN-NSHDSACASA-N 0 2 298.302 0.564 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N[C@@H](C#N)C1CC1 ZINC000758920940 581776145 /nfs/dbraw/zinc/77/61/45/581776145.db2.gz KUXFJGBGNRBAMV-ZETCQYMHSA-N 0 2 277.246 0.862 20 30 CCEDLN N#C[C@@]1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCSC1 ZINC000742604838 581787257 /nfs/dbraw/zinc/78/72/57/581787257.db2.gz NTTRJNRWJGBWOL-WKEGUHRASA-N 0 2 284.366 0.058 20 30 CCEDLN CN1CC[C@H]([NH2+][C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737514042 581969752 /nfs/dbraw/zinc/96/97/52/581969752.db2.gz DBRCCEAHWSGACO-NWDGAFQWSA-N 0 2 273.292 0.504 20 30 CCEDLN N#CCc1ccccc1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774908390 582001792 /nfs/dbraw/zinc/00/17/92/582001792.db2.gz FXDDDQRYROBRRH-UHFFFAOYSA-N 0 2 258.237 0.933 20 30 CCEDLN C=C(C)[C@@H](CC(=O)OCc1n[nH]c(=O)[nH]1)OCC ZINC000774986471 582007372 /nfs/dbraw/zinc/00/73/72/582007372.db2.gz UHSNNPIFCRRITI-MRVPVSSYSA-N 0 2 255.274 0.925 20 30 CCEDLN Cc1[nH+]c2ccccc2n1CC(=O)N(CC#N)CC(=O)[O-] ZINC000738874997 582085185 /nfs/dbraw/zinc/08/51/85/582085185.db2.gz PDUJTVBPAHCCTA-UHFFFAOYSA-N 0 2 286.291 0.782 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1nn(C)cc1C(=O)OC ZINC000903678002 612985723 /nfs/dbraw/zinc/98/57/23/612985723.db2.gz AYQVDYUSGKMOFN-UHFFFAOYSA-N 0 2 285.325 0.362 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000819847489 597643428 /nfs/dbraw/zinc/64/34/28/597643428.db2.gz NAOJHOBHDABTFG-AWEZNQCLSA-N 0 2 290.323 0.840 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@H](O)c1ccccc1F ZINC000833969042 605685610 /nfs/dbraw/zinc/68/56/10/605685610.db2.gz ZQPWZPAFTBGHSZ-WQAKAFBOSA-N 0 2 293.298 0.951 20 30 CCEDLN C#CC[C@H](COC)NS(=O)(=O)N=S(=O)(CC)CC ZINC000867568097 613066507 /nfs/dbraw/zinc/06/65/07/613066507.db2.gz FQLSFGUQLDDQIJ-SNVBAGLBSA-N 0 2 296.414 0.367 20 30 CCEDLN C[C@@H](C#N)NS(=O)(=O)N=[S@@](C)(=O)C(C)(C)C ZINC000906060214 617296853 /nfs/dbraw/zinc/29/68/53/617296853.db2.gz FWVWUJRPXZTEIT-ZIDLFYJRSA-N 0 2 267.376 0.629 20 30 CCEDLN C#CC[C@@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000816669187 613028926 /nfs/dbraw/zinc/02/89/26/613028926.db2.gz JREZRQSXXZVXSY-QMMMGPOBSA-N 0 2 264.237 0.414 20 30 CCEDLN C#CCCS(=O)(=O)[N-]C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000845545936 613053046 /nfs/dbraw/zinc/05/30/46/613053046.db2.gz UADLWYALKCAMTH-JTQLQIEISA-N 0 2 269.326 0.304 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910048043 613068999 /nfs/dbraw/zinc/06/89/99/613068999.db2.gz CBOSAQXZOYOLIO-ZJUUUORDSA-N 0 2 261.281 0.038 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cc(C(=O)[O-])co1 ZINC000910311325 613199765 /nfs/dbraw/zinc/19/97/65/613199765.db2.gz VRWNXNSDIBQWBG-LBPRGKRZSA-N 0 2 276.292 0.692 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cc(C(=O)[O-])co1 ZINC000910311325 613199766 /nfs/dbraw/zinc/19/97/66/613199766.db2.gz VRWNXNSDIBQWBG-LBPRGKRZSA-N 0 2 276.292 0.692 20 30 CCEDLN C=C(Cl)CNC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000823486524 613383481 /nfs/dbraw/zinc/38/34/81/613383481.db2.gz YMLYMZGRZOHNKD-UHFFFAOYSA-N 0 2 275.736 0.587 20 30 CCEDLN C=CC(C)(C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000949666724 613433861 /nfs/dbraw/zinc/43/38/61/613433861.db2.gz ALUHASYWJNPCGS-UHFFFAOYSA-N 0 2 279.344 0.367 20 30 CCEDLN C=CC(C)(C)CCNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000862397315 613447549 /nfs/dbraw/zinc/44/75/49/613447549.db2.gz NUUGYQVUWPHLII-UHFFFAOYSA-N 0 2 289.339 0.790 20 30 CCEDLN C=CCCCC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000823496901 613464901 /nfs/dbraw/zinc/46/49/01/613464901.db2.gz SDWHNSVUQPNLOI-UHFFFAOYSA-N 0 2 269.345 0.755 20 30 CCEDLN C=CCCn1cc(C(=O)NCCc2n[nH]c(=S)o2)nn1 ZINC000819500419 613594414 /nfs/dbraw/zinc/59/44/14/613594414.db2.gz VPZLIKYBUCDNAU-UHFFFAOYSA-N 0 2 294.340 0.498 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909769938 613881851 /nfs/dbraw/zinc/88/18/51/613881851.db2.gz CTEZPPBEIXXBEC-WDEREUQCSA-N 0 2 293.323 0.218 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909769123 613881929 /nfs/dbraw/zinc/88/19/29/613881929.db2.gz XMPOSJFDBOGZHD-CMPLNLGQSA-N 0 2 293.323 0.218 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+](C)CC(=O)[O-] ZINC000819883361 614180666 /nfs/dbraw/zinc/18/06/66/614180666.db2.gz SQHUYDBEDWQPFM-BXKDBHETSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)[O-] ZINC000819883361 614180668 /nfs/dbraw/zinc/18/06/68/614180668.db2.gz SQHUYDBEDWQPFM-BXKDBHETSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825995470 614180891 /nfs/dbraw/zinc/18/08/91/614180891.db2.gz QGOIILWPOFLOGQ-HONMWMINSA-N 0 2 299.346 0.928 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825995470 614180893 /nfs/dbraw/zinc/18/08/93/614180893.db2.gz QGOIILWPOFLOGQ-HONMWMINSA-N 0 2 299.346 0.928 20 30 CCEDLN CC1(C)CCCC[C@H]1NN=C1C(=O)NC(=O)NC1=O ZINC000814227845 614526662 /nfs/dbraw/zinc/52/66/62/614526662.db2.gz OAPVCJGZIZKQLH-SSDOTTSWSA-N 0 2 266.301 0.267 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000829643303 615064444 /nfs/dbraw/zinc/06/44/44/615064444.db2.gz ZWZBUGUNDJKJSN-SNVBAGLBSA-N 0 2 267.329 0.544 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000829643303 615064446 /nfs/dbraw/zinc/06/44/46/615064446.db2.gz ZWZBUGUNDJKJSN-SNVBAGLBSA-N 0 2 267.329 0.544 20 30 CCEDLN CCN1C[C@H](C(=O)NOc2cccc(C#N)c2)CC1=O ZINC000870693903 615389895 /nfs/dbraw/zinc/38/98/95/615389895.db2.gz YJKYLVMUZOEJRD-LLVKDONJSA-N 0 2 273.292 0.837 20 30 CCEDLN CN(C(=O)C[C@@H]1SC(=N)NC1=O)[C@@H]1CCC[C@@H]1C#N ZINC000870675042 615821965 /nfs/dbraw/zinc/82/19/65/615821965.db2.gz VQQNBHPDGYBHRI-HLTSFMKQSA-N 0 2 280.353 0.694 20 30 CCEDLN CN1CCC[C@@H]([NH2+][C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000830935331 616190903 /nfs/dbraw/zinc/19/09/03/616190903.db2.gz WFWBMLACQIJHCF-OLZOCXBDSA-N 0 2 287.319 0.894 20 30 CCEDLN N#CCN[C@@H]1CC[C@@H]2CN(C(=O)Cc3c[nH+]c[nH]3)C[C@@H]12 ZINC001026364797 625414649 /nfs/dbraw/zinc/41/46/49/625414649.db2.gz MLMKHTPDRFTMJL-RAIGVLPGSA-N 0 2 273.340 0.302 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CC[C@H](C3CC3)O2)c1=O ZINC000917859219 637991487 /nfs/dbraw/zinc/99/14/87/637991487.db2.gz PVOFTSOKUHNYES-WDEREUQCSA-N 0 2 261.281 0.366 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850759850 643810966 /nfs/dbraw/zinc/81/09/66/643810966.db2.gz RQTQMFGFRDEHJP-SECBINFHSA-N 0 2 258.281 0.430 20 30 CCEDLN N#Cc1ccc(C2(C(=O)NOCC(N)=O)CCCC2)cc1 ZINC000860580840 644812578 /nfs/dbraw/zinc/81/25/78/644812578.db2.gz KICCHSJTHQFDAP-UHFFFAOYSA-N 0 2 287.319 0.903 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2ccc(C#N)nn2)C1 ZINC000866281902 645513603 /nfs/dbraw/zinc/51/36/03/645513603.db2.gz CPODPDKGAHQVEO-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN O=C(C[C@@H]1S/C(=N/CC(F)F)NC1=O)NC1CC1 ZINC000887268691 648085565 /nfs/dbraw/zinc/08/55/65/648085565.db2.gz RSUFVWWQMZRFIR-LURJTMIESA-N 0 2 277.296 0.508 20 30 CCEDLN N#C[C@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000928225671 648624380 /nfs/dbraw/zinc/62/43/80/648624380.db2.gz GLRHYRQSOFCXLO-HTQZYQBOSA-N 0 2 266.326 0.305 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ccc(S(C)(=O)=O)cc1 ZINC000088475560 790360530 /nfs/dbraw/zinc/36/05/30/790360530.db2.gz UWKSZKHWRQOWEB-QMMMGPOBSA-N 0 2 288.350 0.744 20 30 CCEDLN C#CC[NH+]1CCN(Cc2ccccc2OCC(=O)[O-])CC1 ZINC001231797475 805858093 /nfs/dbraw/zinc/85/80/93/805858093.db2.gz UWTLXIKLLXJULT-UHFFFAOYSA-N 0 2 288.347 0.901 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCCC2(C)C)c(C#N)c1=O ZINC001120821557 798943494 /nfs/dbraw/zinc/94/34/94/798943494.db2.gz MQMAPXWCPUIXGF-SECBINFHSA-N 0 2 262.313 0.936 20 30 CCEDLN CCO[C@@H]1[C@H](C)[C@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001122814141 799299373 /nfs/dbraw/zinc/29/93/73/799299373.db2.gz OZPVAOQUGJDWDE-ORXSELOVSA-N 0 2 275.308 0.983 20 30 CCEDLN CN(CC#N)C[C@@H](O)CN(C)C(=O)C(F)C(F)(F)F ZINC001278859739 808347823 /nfs/dbraw/zinc/34/78/23/808347823.db2.gz HFJUVSLVDOJHDS-HTQZYQBOSA-N 0 2 285.241 0.161 20 30 CCEDLN CN(CC#N)C[C@@H](O)CN(C)C(=O)[C@@H](F)C(F)(F)F ZINC001278859739 808347826 /nfs/dbraw/zinc/34/78/26/808347826.db2.gz HFJUVSLVDOJHDS-HTQZYQBOSA-N 0 2 285.241 0.161 20 30 CCEDLN COc1cccc(NC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)c1C#N ZINC001218977993 804171875 /nfs/dbraw/zinc/17/18/75/804171875.db2.gz KJVBFGMEUNXCQL-NSHDSACASA-N 0 2 285.307 0.798 20 30 CCEDLN C=CCC[C@@H](O)C[NH2+][C@@H](CCC(=O)[O-])C(=O)OC ZINC001252615828 807920821 /nfs/dbraw/zinc/92/08/21/807920821.db2.gz GRXNWJQWFJDLFE-ZJUUUORDSA-N 0 2 259.302 0.310 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccccc1F ZINC001255522244 808396463 /nfs/dbraw/zinc/39/64/63/808396463.db2.gz VJBZGZANSMXGPD-VIFPVBQESA-N 0 2 286.284 0.559 20 30 CCEDLN Cn1cnc(NS(=O)(=O)c2cccc(C#N)c2)n1 ZINC001259117413 808732158 /nfs/dbraw/zinc/73/21/58/808732158.db2.gz OJNLBXYKKNLYJY-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN C=CCS(=O)(=O)Nc1c(C)noc1C(=O)OC ZINC001259923137 808805346 /nfs/dbraw/zinc/80/53/46/808805346.db2.gz UTSWCOAFBAPGOE-UHFFFAOYSA-N 0 2 260.271 0.697 20 30 CCEDLN Cn1nnnc1NS(=O)(=O)Cc1ccc(C#N)cc1 ZINC001260037125 808837071 /nfs/dbraw/zinc/83/70/71/808837071.db2.gz ALRXLFRUJWMRBS-UHFFFAOYSA-N 0 2 278.297 0.024 20 30 CCEDLN CCn1ccnc1[C@@H](C#N)C(=O)c1cc(=O)n(C)cn1 ZINC001263616571 809541139 /nfs/dbraw/zinc/54/11/39/809541139.db2.gz ZNBIURLLFNMAAX-VIFPVBQESA-N 0 2 271.280 0.487 20 30 CCEDLN CC#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)C[NH+]1CC[C@@H](C)C1 ZINC001263812179 809574859 /nfs/dbraw/zinc/57/48/59/809574859.db2.gz IOKYGWXMELIXLK-HUUCEWRRSA-N 0 2 277.412 0.884 20 30 CCEDLN C#CCCCC(=O)NC[C@H]1CCC[N@@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001267267648 811068546 /nfs/dbraw/zinc/06/85/46/811068546.db2.gz SMNASBDNVGOLLX-LLVKDONJSA-N 0 2 291.355 0.394 20 30 CCEDLN C#CCCCC(=O)NC[C@H]1CCC[N@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001267267648 811068557 /nfs/dbraw/zinc/06/85/57/811068557.db2.gz SMNASBDNVGOLLX-LLVKDONJSA-N 0 2 291.355 0.394 20 30 CCEDLN CN(CCNCC#N)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC001267473986 811357046 /nfs/dbraw/zinc/35/70/46/811357046.db2.gz PTENQXUSEAYRQT-UHFFFAOYSA-N 0 2 294.277 0.015 20 30 CCEDLN CC#CC[N@@H+]1C[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001075691930 813327786 /nfs/dbraw/zinc/32/77/86/813327786.db2.gz BMLPQOYPMOWXME-NWDGAFQWSA-N 0 2 288.351 0.593 20 30 CCEDLN CC#CC[N@H+]1C[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001075691930 813327793 /nfs/dbraw/zinc/32/77/93/813327793.db2.gz BMLPQOYPMOWXME-NWDGAFQWSA-N 0 2 288.351 0.593 20 30 CCEDLN C#CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)OC ZINC001141998241 814432923 /nfs/dbraw/zinc/43/29/23/814432923.db2.gz LZANWADUDIPPKF-SNVBAGLBSA-N 0 2 292.247 0.595 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1CCCC[NH+](CCO)C1 ZINC001034250364 819135317 /nfs/dbraw/zinc/13/53/17/819135317.db2.gz SVCXEUIMZZXHIE-CABCVRRESA-N 0 2 293.411 0.047 20 30 CCEDLN C=CC[N@H+]1C[C@@H](C)[C@H](NC(=O)Cc2c[nH+]cn2C)C1 ZINC001080782872 820630642 /nfs/dbraw/zinc/63/06/42/820630642.db2.gz FNSXWXASLPDBLE-DGCLKSJQSA-N 0 2 262.357 0.585 20 30 CCEDLN C=CC[NH+]1C[C@@H](NC(=O)C[N@@H+]2CCC[C@H]2C)[C@H](OC)C1 ZINC001082133491 820904888 /nfs/dbraw/zinc/90/48/88/820904888.db2.gz DTZWFRVXBGPTCJ-MGPQQGTHSA-N 0 2 281.400 0.472 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCNC[C@H]1C#N ZINC001183612069 844045072 /nfs/dbraw/zinc/04/50/72/844045072.db2.gz KNFOOEPOQKVMTG-QWHCGFSZSA-N 0 2 284.319 0.398 20 30 CCEDLN C=C(C)C[C@H](C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113243833 837067347 /nfs/dbraw/zinc/06/73/47/837067347.db2.gz OMWOMXCNPQVTDT-NSHDSACASA-N 0 2 293.371 0.757 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nc(OC)ccc1C#N ZINC001170370172 837316595 /nfs/dbraw/zinc/31/65/95/837316595.db2.gz BWIUCUBUHBGFLQ-SECBINFHSA-N 0 2 260.253 0.829 20 30 CCEDLN C#Cc1cc(=NC(=O)c2c(CO)cnc(C)c2O)cc[nH]1 ZINC001147833560 840694843 /nfs/dbraw/zinc/69/48/43/840694843.db2.gz HOJZPQRGOYQMPD-UHFFFAOYSA-N 0 2 283.287 0.638 20 30 CCEDLN CCOC(=O)c1cc(NS(=O)(=O)CC#N)cnc1C ZINC001192938739 845941834 /nfs/dbraw/zinc/94/18/34/845941834.db2.gz GHTLONLQCJMYML-UHFFFAOYSA-N 0 2 283.309 0.832 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ncccc1N1CCOCC1 ZINC001193113019 845982790 /nfs/dbraw/zinc/98/27/90/845982790.db2.gz XMGOLSCWWQAPNI-JTQLQIEISA-N 0 2 296.352 0.572 20 30 CCEDLN COC(=O)c1cc(O)cc(NS(=O)(=O)[C@H](C)C#N)c1 ZINC001193148771 846004878 /nfs/dbraw/zinc/00/48/78/846004878.db2.gz DUHLIVQMZCLMLM-SSDOTTSWSA-N 0 2 284.293 0.833 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]c2=O ZINC001193149531 846007101 /nfs/dbraw/zinc/00/71/01/846007101.db2.gz PMPZMWZWWMKRIA-ZCFIWIBFSA-N 0 2 294.292 0.695 20 30 CCEDLN Cn1ncc(NS(=O)(=O)C[C@@H]2CCCO2)c1C#N ZINC001193212417 846021958 /nfs/dbraw/zinc/02/19/58/846021958.db2.gz CCTMTTGMZQGAEP-QMMMGPOBSA-N 0 2 270.314 0.212 20 30 CCEDLN CN(C(=O)c1cccc(C#N)c1O)c1nccnc1N ZINC001193642135 846133311 /nfs/dbraw/zinc/13/33/11/846133311.db2.gz BBNHOQSQBKEIPJ-UHFFFAOYSA-N 0 2 269.264 0.913 20 30 CCEDLN COc1ccnc(C(=N)NC(=O)c2cccc(C#N)c2O)n1 ZINC001193658203 846139530 /nfs/dbraw/zinc/13/95/30/846139530.db2.gz XWQWNXRGENQHQI-UHFFFAOYSA-N 0 2 297.274 0.818 20 30 CCEDLN C#CCCCC(=O)N1CCCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001195674559 846595759 /nfs/dbraw/zinc/59/57/59/846595759.db2.gz HCSPWXZLMOVHGE-UHFFFAOYSA-N 0 2 291.355 0.348 20 30 CCEDLN CCOC(=O)CS(=O)(=O)Nc1cc(C#N)cc(OC)c1 ZINC001195984835 846658955 /nfs/dbraw/zinc/65/89/55/846658955.db2.gz XKWOWKXHKPSZTQ-UHFFFAOYSA-N 0 2 298.320 0.872 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1(NC(=O)C(F)C(F)(F)F)CC1 ZINC001393816093 912778806 /nfs/dbraw/zinc/77/88/06/912778806.db2.gz IEVRWWVUVFEWJX-RQJHMYQMSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1(NC(=O)[C@H](F)C(F)(F)F)CC1 ZINC001393816093 912778808 /nfs/dbraw/zinc/77/88/08/912778808.db2.gz IEVRWWVUVFEWJX-RQJHMYQMSA-N 0 2 295.236 0.811 20 30 CCEDLN C=CCO[C@@H]1CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC001325271233 913312845 /nfs/dbraw/zinc/31/28/45/913312845.db2.gz MOPYVSCNXMKNRG-RKDXNWHRSA-N 0 2 283.353 0.346 20 30 CCEDLN Cc1[nH]nc(NC(=O)CC2SC(=N)NC2=O)c1C#N ZINC001418508383 891813790 /nfs/dbraw/zinc/81/37/90/891813790.db2.gz SMIDNLFXSCFIJE-ZCFIWIBFSA-N 0 2 278.297 0.085 20 30 CCEDLN C=CCOCC[NH+]1CC(NC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001481554249 892825644 /nfs/dbraw/zinc/82/56/44/892825644.db2.gz OSSRTNGIHNMWGX-UHFFFAOYSA-N 0 2 280.328 0.040 20 30 CCEDLN C#CC[N@@H+]1CC[C@H](NC(=O)CCc2c[nH+]cn2C)C[C@@H]1C ZINC001484986160 896695601 /nfs/dbraw/zinc/69/56/01/896695601.db2.gz PXZNOTOEMFHRSX-KBPBESRZSA-N 0 2 288.395 0.955 20 30 CCEDLN Cn1c(=O)[nH]c(Nc2cnn3c2CCCC3)c(C#N)c1=O ZINC001412891607 902333217 /nfs/dbraw/zinc/33/32/17/902333217.db2.gz HWTSAXPRARFZAF-UHFFFAOYSA-N 0 2 286.295 0.222 20 30 CCEDLN C[C@@H](C#N)C(=O)N[C@@H](C)CCCNC(=O)c1[nH]ncc1F ZINC001280864182 904162683 /nfs/dbraw/zinc/16/26/83/904162683.db2.gz JPJIGFKWYVRMJD-IUCAKERBSA-N 0 2 295.318 0.723 20 30 CCEDLN CCN(C(=O)NCCNC(O)=C1N=CC=CC1=O)C1CC1 ZINC001327832294 914794811 /nfs/dbraw/zinc/79/48/11/914794811.db2.gz IZNXUCWPIUZIIX-OUKQBFOZSA-N 0 2 292.339 0.707 20 30 CCEDLN CCN(CCNC(=O)c1[nH]ncc1F)C(=O)[C@H](C)C#N ZINC001388423796 909478779 /nfs/dbraw/zinc/47/87/79/909478779.db2.gz LZPYMZLPOJRESF-MRVPVSSYSA-N 0 2 281.291 0.287 20 30 CCEDLN C#CCN(CC1CC1)C(=O)C[C@H]1SC(=N)NC1=O ZINC001319461439 910160528 /nfs/dbraw/zinc/16/05/28/910160528.db2.gz NJCVLEWZTYNMNY-SECBINFHSA-N 0 2 265.338 0.415 20 30 CCEDLN CCSCC[C@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339609072 921776336 /nfs/dbraw/zinc/77/63/36/921776336.db2.gz FWDJDXTYZSFPTB-VIFPVBQESA-N 0 2 296.396 0.913 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCc1cccnc1 ZINC001342610176 923025119 /nfs/dbraw/zinc/02/51/19/923025119.db2.gz ITUSMZRPUMIKAZ-GFCCVEGCSA-N 0 2 298.302 0.923 20 30 CCEDLN C#CCN(C)c1nnc(-c2n[nH]c(Cl)n2)n1CCOC ZINC001345761619 923968399 /nfs/dbraw/zinc/96/83/99/923968399.db2.gz CAPUMSPRADIQNM-UHFFFAOYSA-N 0 2 295.734 0.432 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@H](O)c2ccccc2)c(C#N)c1=O ZINC001421040723 924109412 /nfs/dbraw/zinc/10/94/12/924109412.db2.gz RLZHXQJMFHKBJI-LLVKDONJSA-N 0 2 286.291 0.091 20 30 CCEDLN C[C@H]1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)CC[C@@H]1C ZINC001348063532 924589403 /nfs/dbraw/zinc/58/94/03/924589403.db2.gz QUZPOCOLCAGLMI-IUCAKERBSA-N 0 2 262.313 0.428 20 30 CCEDLN CCC[C@@H]1CCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348347908 924661287 /nfs/dbraw/zinc/66/12/87/924661287.db2.gz RJRFTONWDVIZGN-SECBINFHSA-N 0 2 262.313 0.714 20 30 CCEDLN CCn1ccnc1C(C#N)C(=O)[C@H](COC)OC ZINC001349701949 925026706 /nfs/dbraw/zinc/02/67/06/925026706.db2.gz LGVHZBGHSUPJRL-UWVGGRQHSA-N 0 2 251.286 0.741 20 30 CCEDLN CCCCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354053804 925997917 /nfs/dbraw/zinc/99/79/17/925997917.db2.gz ZYPDREIOWPDHOL-UHFFFAOYSA-N 0 2 250.302 0.937 20 30 CCEDLN C[C@@H]1C[C@H]1[C@@H]1C[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354266740 926061639 /nfs/dbraw/zinc/06/16/39/926061639.db2.gz CJQOFCURKGUMPZ-BDNRQGISSA-N 0 2 260.297 0.402 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)Cc1cccnc1 ZINC001357598073 926567597 /nfs/dbraw/zinc/56/75/97/926567597.db2.gz BSBCBKVKZVDRCN-NSHDSACASA-N 0 2 268.276 0.949 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001428224107 929201927 /nfs/dbraw/zinc/20/19/27/929201927.db2.gz VRKMBPNBSYGYCR-XUTVFYLZSA-N 0 2 295.236 0.810 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001428224107 929201940 /nfs/dbraw/zinc/20/19/40/929201940.db2.gz VRKMBPNBSYGYCR-XUTVFYLZSA-N 0 2 295.236 0.810 20 30 CCEDLN Cn1c[nH+]cc1CCOC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC001594558458 955787734 /nfs/dbraw/zinc/78/77/34/955787734.db2.gz JCAKCNCCELLJGU-GFCCVEGCSA-N 0 2 265.269 0.510 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(F)cc1 ZINC001588431362 958268954 /nfs/dbraw/zinc/26/89/54/958268954.db2.gz WUDPSNNRQOQYTD-LBPRGKRZSA-N 0 2 264.256 0.290 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@]1(C)C(=O)[O-])C1CC1 ZINC001588544004 958987306 /nfs/dbraw/zinc/98/73/06/958987306.db2.gz XLBQLRIIIQQIRQ-ZIAGYGMSSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CCC[C@]1(C)C(=O)[O-])C1CC1 ZINC001588544004 958987312 /nfs/dbraw/zinc/98/73/12/958987312.db2.gz XLBQLRIIIQQIRQ-ZIAGYGMSSA-N 0 2 279.340 0.734 20 30 CCEDLN CC[N@H+](Cc1cc(=O)n2ncc(C#N)c2[nH]1)[C@@H](C)C(=O)[O-] ZINC001573881541 961281454 /nfs/dbraw/zinc/28/14/54/961281454.db2.gz PVVVCSKNDQRWBS-QMMMGPOBSA-N 0 2 289.295 0.602 20 30 CCEDLN CC[N@@H+](Cc1cc(=O)n2ncc(C#N)c2[nH]1)[C@@H](C)C(=O)[O-] ZINC001573881541 961281477 /nfs/dbraw/zinc/28/14/77/961281477.db2.gz PVVVCSKNDQRWBS-QMMMGPOBSA-N 0 2 289.295 0.602 20 30 CCEDLN C=C(Cl)C[NH+]1CC(CNC(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 ZINC001570999572 963209348 /nfs/dbraw/zinc/20/93/48/963209348.db2.gz IOFBYJCLJWRMTM-UWVGGRQHSA-N 0 2 272.732 0.508 20 30 CCEDLN Cc1ccn(C[N@@H+]2CCC[C@H](C(=O)[O-])C2)c(=O)c1C#N ZINC001605360288 973292209 /nfs/dbraw/zinc/29/22/09/973292209.db2.gz VTSFLGCNTDYITB-NSHDSACASA-N 0 2 275.308 0.783 20 30 CCEDLN Cc1ccn(C[N@H+]2CCC[C@H](C(=O)[O-])C2)c(=O)c1C#N ZINC001605360288 973292221 /nfs/dbraw/zinc/29/22/21/973292221.db2.gz VTSFLGCNTDYITB-NSHDSACASA-N 0 2 275.308 0.783 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N1CC[NH2+][C@@H](c2cnn(C)c2)C1 ZINC001588615065 983709835 /nfs/dbraw/zinc/70/98/35/983709835.db2.gz IWZQSGOHYQXAGZ-GFCCVEGCSA-N 0 2 292.339 0.314 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N1CC[NH2+][C@H](c2cnn(C)c2)C1 ZINC001588615066 983709866 /nfs/dbraw/zinc/70/98/66/983709866.db2.gz IWZQSGOHYQXAGZ-LBPRGKRZSA-N 0 2 292.339 0.314 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1CCOC[C@H]1CC ZINC001588624712 983734350 /nfs/dbraw/zinc/73/43/50/983734350.db2.gz UBQZISHWNMJIMC-GFCCVEGCSA-N 0 2 284.356 0.634 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1CCOC[C@H]1CC ZINC001588624712 983734354 /nfs/dbraw/zinc/73/43/54/983734354.db2.gz UBQZISHWNMJIMC-GFCCVEGCSA-N 0 2 284.356 0.634 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825189 984298853 /nfs/dbraw/zinc/29/88/53/984298853.db2.gz FZIHAWINYGUJAZ-AGIUHOORSA-N 0 2 296.367 0.749 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825189 984298861 /nfs/dbraw/zinc/29/88/61/984298861.db2.gz FZIHAWINYGUJAZ-AGIUHOORSA-N 0 2 296.367 0.749 20 30 CCEDLN C=CCO[C@@H]1CC[N@@H+](Cn2cc(C(=O)[O-])nn2)C1 ZINC001588850142 984379349 /nfs/dbraw/zinc/37/93/49/984379349.db2.gz ZCQYWBAISSDZCC-SECBINFHSA-N 0 2 252.274 0.211 20 30 CCEDLN C=CCO[C@@H]1CC[N@H+](Cn2cc(C(=O)[O-])nn2)C1 ZINC001588850142 984379352 /nfs/dbraw/zinc/37/93/52/984379352.db2.gz ZCQYWBAISSDZCC-SECBINFHSA-N 0 2 252.274 0.211 20 30 CCEDLN CC(C)(C)C#CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001589684290 987720897 /nfs/dbraw/zinc/72/08/97/987720897.db2.gz CMBLNJUKHOHGKQ-SNVBAGLBSA-N 0 2 263.297 0.571 20 30 CCEDLN CC(C)(C)C#CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001589684290 987720902 /nfs/dbraw/zinc/72/09/02/987720902.db2.gz CMBLNJUKHOHGKQ-SNVBAGLBSA-N 0 2 263.297 0.571 20 30 CCEDLN CN(CC(=O)[O-])C(=O)CC[N@@H+]1Cc2cccc(C#N)c2C1 ZINC001598409176 991725359 /nfs/dbraw/zinc/72/53/59/991725359.db2.gz IEEQTSLMRDUQOD-UHFFFAOYSA-N 0 2 287.319 0.807 20 30 CCEDLN CN(CC(=O)[O-])C(=O)CC[N@H+]1Cc2cccc(C#N)c2C1 ZINC001598409176 991725369 /nfs/dbraw/zinc/72/53/69/991725369.db2.gz IEEQTSLMRDUQOD-UHFFFAOYSA-N 0 2 287.319 0.807 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)Cc1n[nH]c(=NC)s1)C(=O)OC ZINC000601786754 362393195 /nfs/dbraw/zinc/39/31/95/362393195.db2.gz ISKZSKCIHFPOON-MRVPVSSYSA-N 0 2 298.368 0.168 20 30 CCEDLN CCC/N=C1\NC(=O)[C@H](CC(=O)NC2CC2)S1 ZINC000027577371 348099923 /nfs/dbraw/zinc/09/99/23/348099923.db2.gz YPQPMKJFAKDQOK-QMMMGPOBSA-N 0 2 255.343 0.653 20 30 CCEDLN Cn1nnc(NS(=O)(=O)c2ccc(C#N)cc2Cl)n1 ZINC000126608232 350150331 /nfs/dbraw/zinc/15/03/31/350150331.db2.gz MGJGHFVXIVYGBF-UHFFFAOYSA-N 0 2 298.715 0.536 20 30 CCEDLN C=CCOCCCNC(=O)Cc1n[nH]c(=NC)s1 ZINC000618526793 366037970 /nfs/dbraw/zinc/03/79/70/366037970.db2.gz SCFJPLAEKHOPFZ-UHFFFAOYSA-N 0 2 270.358 0.253 20 30 CCEDLN C[C@H]1CCCN(S(=O)(=O)Nc2nn(C)cc2C#N)C1 ZINC000123331487 187085649 /nfs/dbraw/zinc/08/56/49/187085649.db2.gz YVWBNPPRAQZQMB-VIFPVBQESA-N 0 2 283.357 0.680 20 30 CCEDLN COCCS(=O)(=O)Nc1nc2n(c1C#N)CCS2 ZINC000331363094 354552347 /nfs/dbraw/zinc/55/23/47/354552347.db2.gz ACMYDJSAKHTPSX-UHFFFAOYSA-N 0 2 288.354 0.249 20 30 CCEDLN N#Cc1ccc(N2CCC(c3n[nH]c(=O)[nH]3)CC2)nn1 ZINC000619569970 366285265 /nfs/dbraw/zinc/28/52/65/366285265.db2.gz KYZFHUIQUAKJCA-UHFFFAOYSA-N 0 2 271.284 0.556 20 30 CCEDLN Cn1ncc(C(=O)Nc2ccc3nn[nH]c3c2)c1C#N ZINC000356291963 356741426 /nfs/dbraw/zinc/74/14/26/356741426.db2.gz YOPHVBHJMBLFJV-UHFFFAOYSA-N 0 2 267.252 0.815 20 30 CCEDLN N#Cc1cc(C(=O)N=c2cc(C(N)=O)[nH][nH]2)ccc1F ZINC000586799007 359292661 /nfs/dbraw/zinc/29/26/61/359292661.db2.gz MZUUKBJMTZODSP-UHFFFAOYSA-N 0 2 273.227 0.194 20 30 CCEDLN CC(C)(C(N)=O)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000588767992 359336031 /nfs/dbraw/zinc/33/60/31/359336031.db2.gz FUXNOLRMNHZALX-UHFFFAOYSA-N 0 2 261.285 0.031 20 30 CCEDLN N#Cc1c(NC(=O)c2ncccc2O)n[nH]c1C1CC1 ZINC000588770014 359336415 /nfs/dbraw/zinc/33/64/15/359336415.db2.gz KGPRIENWQHQJAD-UHFFFAOYSA-N 0 2 269.264 0.934 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2nc(C3CC3)cs2)c1=O ZINC000563128588 291196336 /nfs/dbraw/zinc/19/63/36/291196336.db2.gz QUZAARKFHIMODS-UHFFFAOYSA-N 0 2 274.305 0.790 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C(C)(C)n2cccn2)c1C#N ZINC000598698727 361488472 /nfs/dbraw/zinc/48/84/72/361488472.db2.gz CWARPHGPSQOJQH-UHFFFAOYSA-N 0 2 258.285 0.582 20 30 CCEDLN CC1(CO)CN(S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000331933092 204309626 /nfs/dbraw/zinc/30/96/26/204309626.db2.gz IRAFRVFRGTXJOL-UHFFFAOYSA-N 0 2 266.322 0.561 20 30 CCEDLN CCC(=O)C(=O)N=c1nc(C(C)(C)OC)[nH]s1 ZINC000634147868 371910722 /nfs/dbraw/zinc/91/07/22/371910722.db2.gz CEFGRBTUJNIAPV-ZCFIWIBFSA-N 0 2 257.315 0.327 20 30 CCEDLN COc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)on1 ZINC000345267329 217473898 /nfs/dbraw/zinc/47/38/98/217473898.db2.gz YDXDQWQSIJIMJG-UHFFFAOYSA-N 0 2 258.197 0.402 20 30 CCEDLN C=CCC[C@@H]1NC(=O)N(Cc2nnc(COC)[nH]2)C1=O ZINC000656834736 412857045 /nfs/dbraw/zinc/85/70/45/412857045.db2.gz ZSRBHXNRZYPXKG-QMMMGPOBSA-N 0 2 279.300 0.338 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@@H]2CC(=O)N(CC)C2)nn1 ZINC000657482094 413005020 /nfs/dbraw/zinc/00/50/20/413005020.db2.gz PZJMMKUCABSRMY-LLVKDONJSA-N 0 2 263.345 0.565 20 30 CCEDLN N#Cc1cc([N+](=O)[O-])ccc1NCCc1nc(N)no1 ZINC000338283746 389104868 /nfs/dbraw/zinc/10/48/68/389104868.db2.gz MDQNTJRUMOCWLY-UHFFFAOYSA-N 0 2 274.240 0.917 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)NC1(C#N)CCC1)c2=O ZINC000358316468 389148738 /nfs/dbraw/zinc/14/87/38/389148738.db2.gz RZFICHBFYPAMIN-UHFFFAOYSA-N 0 2 271.280 0.850 20 30 CCEDLN CC1(C(=O)NS(=O)(=O)c2cncc(C#N)c2)CCC1 ZINC000408490258 389367949 /nfs/dbraw/zinc/36/79/49/389367949.db2.gz ZVXODSCMVQBPEA-UHFFFAOYSA-N 0 2 279.321 0.948 20 30 CCEDLN COC(=O)[C@H](CF)NS(=O)(=O)CC1(C#N)CCC1 ZINC000349885027 389452867 /nfs/dbraw/zinc/45/28/67/389452867.db2.gz SKRXZMOUWVNTHV-QMMMGPOBSA-N 0 2 278.305 0.111 20 30 CCEDLN C=CCNC(=O)c1ccccc1NS(=O)(=O)N1CCC1 ZINC000349919555 389459953 /nfs/dbraw/zinc/45/99/53/389459953.db2.gz GINYRVPPGBWCCJ-UHFFFAOYSA-N 0 2 295.364 0.965 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CN=c1[nH]c(C(N)=O)cs1 ZINC000425264833 389644088 /nfs/dbraw/zinc/64/40/88/389644088.db2.gz RFWQPAPQTRUEFU-CBAPKCEASA-N 0 2 253.327 0.667 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn3ccncc23)c1C#N ZINC000357238740 144072015 /nfs/dbraw/zinc/07/20/15/144072015.db2.gz GERAXIHVSZWXLG-UHFFFAOYSA-N 0 2 267.252 0.307 20 30 CCEDLN N#Cc1ccc(SCC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000358957516 144188439 /nfs/dbraw/zinc/18/84/39/144188439.db2.gz VVKURJQAZMTPLQ-UHFFFAOYSA-N 0 2 289.320 0.790 20 30 CCEDLN N#Cc1nc(NC(=O)c2cnc3n2CCCC3)[nH]c1C#N ZINC000372155202 144355379 /nfs/dbraw/zinc/35/53/79/144355379.db2.gz DPYUHWJPDDOSIJ-UHFFFAOYSA-N 0 2 281.279 0.938 20 30 CCEDLN C=C(CC)CNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651842130 411942987 /nfs/dbraw/zinc/94/29/87/411942987.db2.gz KOHYZIAWLPNBBC-UHFFFAOYSA-N 0 2 265.317 0.302 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCO[C@@H](C#N)C1 ZINC000277457800 263041338 /nfs/dbraw/zinc/04/13/38/263041338.db2.gz GWHFZZBRMCRFEP-ZETCQYMHSA-N 0 2 293.245 0.194 20 30 CCEDLN C=CC[C@@H](CO)CNC(=O)N=c1cc(C)c(C)n[nH]1 ZINC000537098834 330399103 /nfs/dbraw/zinc/39/91/03/330399103.db2.gz XVMRKFXTTNGPEX-LLVKDONJSA-N 0 2 264.329 0.821 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2CCC[C@H](C)CC2)CC1 ZINC000490761209 332113340 /nfs/dbraw/zinc/11/33/40/332113340.db2.gz SIYANZXYVUGYMX-HNNXBMFYSA-N 0 2 277.412 0.886 20 30 CCEDLN C#C[C@H](NC(=O)N=c1ncn(CC(=O)OCC)[nH]1)C(C)C ZINC000491806109 332359514 /nfs/dbraw/zinc/35/95/14/332359514.db2.gz QGVRGDWANTWANG-JTQLQIEISA-N 0 2 293.327 0.042 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)/C=C\c1[nH+]ccn1CC ZINC000492549064 332402691 /nfs/dbraw/zinc/40/26/91/332402691.db2.gz KLKOMSRREXONAM-WAYWQWQTSA-N 0 2 269.326 0.548 20 30 CCEDLN N#CC1(CNS(=O)(=O)NCC(F)(F)F)CC1 ZINC000576457920 335205842 /nfs/dbraw/zinc/20/58/42/335205842.db2.gz PINSQBCKYUSOEB-UHFFFAOYSA-N 0 2 257.237 0.276 20 30 CCEDLN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000358350669 533920512 /nfs/dbraw/zinc/92/05/12/533920512.db2.gz DBGOUKJDHVPKRC-MRVPVSSYSA-N 0 2 287.279 0.466 20 30 CCEDLN N#Cc1cc(NCCc2nc(N)no2)ccc1[N+](=O)[O-] ZINC000361708972 534777024 /nfs/dbraw/zinc/77/70/24/534777024.db2.gz SKWOXXLAZAKSDW-UHFFFAOYSA-N 0 2 274.240 0.917 20 30 CCEDLN C=C[C@H](C)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000344572137 527554381 /nfs/dbraw/zinc/55/43/81/527554381.db2.gz WUEXCLNIKIKGGT-QMMMGPOBSA-N 0 2 265.317 0.084 20 30 CCEDLN C[C@@H]1C[C@@H](C)N1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000792083290 581247246 /nfs/dbraw/zinc/24/72/46/581247246.db2.gz XILLOFFGVTYZDZ-QNHQHOPMSA-N 0 2 292.339 0.705 20 30 CCEDLN COc1nccnc1C=NNc1nnc(C)c(=O)[nH]1 ZINC000792918194 581276069 /nfs/dbraw/zinc/27/60/69/581276069.db2.gz WYGNCGHRUZLFIZ-UHFFFAOYSA-N 0 2 261.245 0.130 20 30 CCEDLN C#CCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C ZINC000786779207 581448702 /nfs/dbraw/zinc/44/87/02/581448702.db2.gz ZSXZUNQITDCKKD-ZETCQYMHSA-N 0 2 251.204 0.866 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ccc(C(=O)[O-])o1 ZINC000736079739 581687382 /nfs/dbraw/zinc/68/73/82/581687382.db2.gz MYSWOFNDFPJWGK-NSHDSACASA-N 0 2 276.292 0.692 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ccc(C(=O)[O-])o1 ZINC000736079739 581687383 /nfs/dbraw/zinc/68/73/83/581687383.db2.gz MYSWOFNDFPJWGK-NSHDSACASA-N 0 2 276.292 0.692 20 30 CCEDLN CC[C@]1(C)NC(=O)N(NC(=O)c2ccc(C#N)nc2)C1=O ZINC000769856689 581711647 /nfs/dbraw/zinc/71/16/47/581711647.db2.gz WTPSLVSQXIWUKI-ZDUSSCGKSA-N 0 2 287.279 0.319 20 30 CCEDLN CCNC(=O)CCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770730097 581764805 /nfs/dbraw/zinc/76/48/05/581764805.db2.gz KYNFSPSLRQJJFQ-SNVBAGLBSA-N 0 2 290.323 0.618 20 30 CCEDLN C[C@H](CC#N)N(C)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742638992 581789153 /nfs/dbraw/zinc/78/91/53/581789153.db2.gz PHEGRMUMBLIXLH-RNFRBKRXSA-N 0 2 254.315 0.303 20 30 CCEDLN C#CCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000733287881 581897852 /nfs/dbraw/zinc/89/78/52/581897852.db2.gz VQPSSMYEUWOPJE-UHFFFAOYSA-N 0 2 258.237 0.189 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1cnc(C(=O)OCC)[nH]1 ZINC000840947267 612985574 /nfs/dbraw/zinc/98/55/74/612985574.db2.gz STCPTEDMKODXLA-UHFFFAOYSA-N 0 2 285.325 0.742 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N1CC[NH+](C2CC2)CC1 ZINC000819823655 597639082 /nfs/dbraw/zinc/63/90/82/597639082.db2.gz VKAJDCFSATUCAI-ZDUSSCGKSA-N 0 2 265.313 0.298 20 30 CCEDLN C#CCCCn1cc(C(=O)OC)cc(-c2nn[nH]n2)c1=O ZINC000823845468 612986207 /nfs/dbraw/zinc/98/62/07/612986207.db2.gz UEFAFTPIRAQQOP-UHFFFAOYSA-N 0 2 287.279 0.228 20 30 CCEDLN C#CCOc1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000137442439 613007174 /nfs/dbraw/zinc/00/71/74/613007174.db2.gz DTSSSLZHHPLEDM-UHFFFAOYSA-N 0 2 287.279 0.432 20 30 CCEDLN C#CC[C@H](CCOC)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000863789303 613049678 /nfs/dbraw/zinc/04/96/78/613049678.db2.gz ZEGPJJKLKSHFER-RKDXNWHRSA-N 0 2 283.353 0.087 20 30 CCEDLN C#CCN(C(=O)C[C@H]1SC(=N)NC1=O)C1CSC1 ZINC000912369460 613066539 /nfs/dbraw/zinc/06/65/39/613066539.db2.gz KERUIUPTLNYXRP-MRVPVSSYSA-N 0 2 283.378 0.120 20 30 CCEDLN C#CCN(CC)C(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000833787622 613105298 /nfs/dbraw/zinc/10/52/98/613105298.db2.gz VWCKDCCSVUIGOY-UHFFFAOYSA-N 0 2 281.356 0.542 20 30 CCEDLN C#C[C@H](CC)NC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000922524143 613119702 /nfs/dbraw/zinc/11/97/02/613119702.db2.gz BCDWHDMKDPDGRX-SNVBAGLBSA-N 0 2 277.328 0.811 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910291588 613355983 /nfs/dbraw/zinc/35/59/83/613355983.db2.gz JYFCQPJHNKXGRN-GHMZBOCLSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCn1nnn(C[N@H+]2CCC[C@H]2CC(=O)[O-])c1=S ZINC000825710980 613439497 /nfs/dbraw/zinc/43/94/97/613439497.db2.gz JUVSXNLUPBKKLJ-VIFPVBQESA-N 0 2 283.357 0.892 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2CCC[C@H]2CC(=O)[O-])c1=S ZINC000825710980 613439498 /nfs/dbraw/zinc/43/94/98/613439498.db2.gz JUVSXNLUPBKKLJ-VIFPVBQESA-N 0 2 283.357 0.892 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@H](C)[C@@H](C(=O)[O-])C2)c1=S ZINC000825711072 613439803 /nfs/dbraw/zinc/43/98/03/613439803.db2.gz NNPWROBPMCHDTO-IUCAKERBSA-N 0 2 283.357 0.605 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@H](C)[C@@H](C(=O)[O-])C2)c1=S ZINC000825711072 613439808 /nfs/dbraw/zinc/43/98/08/613439808.db2.gz NNPWROBPMCHDTO-IUCAKERBSA-N 0 2 283.357 0.605 20 30 CCEDLN C=C[C@H](C)NC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000823491062 613483081 /nfs/dbraw/zinc/48/30/81/613483081.db2.gz QCHIPDDPRLWPHU-JTQLQIEISA-N 0 2 270.333 0.156 20 30 CCEDLN CC#CC[N@H+]1C[C@@H]2[C@@H](CNC(=O)c3n[nH]c(C)c3[O-])[C@@H]2C1 ZINC000977979963 613631579 /nfs/dbraw/zinc/63/15/79/613631579.db2.gz MIXBWDPNLOLYPT-CNDDSTCGSA-N 0 2 288.351 0.355 20 30 CCEDLN CC#CC[N@@H+]1C[C@@H]2[C@@H](CNC(=O)c3n[nH]c(C)c3[O-])[C@@H]2C1 ZINC000977979963 613631581 /nfs/dbraw/zinc/63/15/81/613631581.db2.gz MIXBWDPNLOLYPT-CNDDSTCGSA-N 0 2 288.351 0.355 20 30 CCEDLN CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000842284792 614013044 /nfs/dbraw/zinc/01/30/44/614013044.db2.gz LOGNYQOHCOPMDE-OUAUKWLOSA-N 0 2 297.311 0.292 20 30 CCEDLN CC(=O)N[C@@H]1C(C)=NN(c2ccc(C#N)cn2)C1=O ZINC000887295150 614117046 /nfs/dbraw/zinc/11/70/46/614117046.db2.gz YNGGOJMTHHMOKK-LLVKDONJSA-N 0 2 257.253 0.180 20 30 CCEDLN CCOCCC/N=C1/NC(=O)[C@H](CC(=O)NC)S1 ZINC000914582457 615236904 /nfs/dbraw/zinc/23/69/04/615236904.db2.gz ZMWSQZSNGLNZMV-QMMMGPOBSA-N 0 2 273.358 0.137 20 30 CCEDLN CC[C@H](O)CNN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000811654579 615830088 /nfs/dbraw/zinc/83/00/88/615830088.db2.gz YXPLHLYLVFQNST-VIFPVBQESA-N 0 2 253.258 0.995 20 30 CCEDLN CNC(=O)C[C@@H]1S/C(=N/C2CCCC2)NC1=O ZINC000912862498 616670979 /nfs/dbraw/zinc/67/09/79/616670979.db2.gz YDXJDAQWLCYNMR-QMMMGPOBSA-N 0 2 255.343 0.653 20 30 CCEDLN COCCCNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850751690 616898170 /nfs/dbraw/zinc/89/81/70/616898170.db2.gz GBTWJXVDUGBJHH-JTQLQIEISA-N 0 2 290.323 0.304 20 30 CCEDLN CON=CC(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC000809770205 617105514 /nfs/dbraw/zinc/10/55/14/617105514.db2.gz SJJTZHYOXXCCAN-UHFFFAOYSA-N 0 2 289.295 0.632 20 30 CCEDLN C[C@]1(C#N)CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000856196265 625490336 /nfs/dbraw/zinc/49/03/36/625490336.db2.gz HNUZEKPZCMIPNN-WRWORJQWSA-N 0 2 266.326 0.305 20 30 CCEDLN Cc1csc(C(C#N)C(=O)C2CN(S(C)(=O)=O)C2)n1 ZINC000892417503 623196077 /nfs/dbraw/zinc/19/60/77/623196077.db2.gz JOIVJCMYFJPAEH-VIFPVBQESA-N 0 2 299.377 0.519 20 30 CCEDLN C[C@@]1(C(=O)NOc2cccc(C#N)c2)CCNC(=O)C1 ZINC000899784761 633896054 /nfs/dbraw/zinc/89/60/54/633896054.db2.gz APWLMFFWBNFTIM-CQSZACIVSA-N 0 2 273.292 0.885 20 30 CCEDLN CCC[C@@H](C#N)NS(=O)(=O)N=[S@@](C)(=O)CC ZINC000906061404 634954840 /nfs/dbraw/zinc/95/48/40/634954840.db2.gz RGHXZRMXPVNDBS-AYVTZFPOSA-N 0 2 267.376 0.631 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@@H]1C(=O)N[C@H]1CCCN(O)C1=O ZINC000908403132 635367326 /nfs/dbraw/zinc/36/73/26/635367326.db2.gz NVZNHJXYVYNZSH-JFUSQASVSA-N 0 2 292.339 0.572 20 30 CCEDLN Cc1cc([N+](=O)[O-])ccc1NN=C1C(=O)NC(=O)NC1=O ZINC000111870299 637813509 /nfs/dbraw/zinc/81/35/09/637813509.db2.gz YRJREADGMICEBL-UHFFFAOYSA-N 0 2 291.223 0.037 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CCC3(CCC3)CO2)c1=O ZINC000917859162 637992187 /nfs/dbraw/zinc/99/21/87/637992187.db2.gz ORKZBOAAGMOTGW-LLVKDONJSA-N 0 2 275.308 0.758 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@@H]1C(=O)N[C@H]1CCN(O)C1=O ZINC000820120474 641458602 /nfs/dbraw/zinc/45/86/02/641458602.db2.gz OSQOIRMJSSAHAN-PPKCKEKNSA-N 0 2 278.312 0.182 20 30 CCEDLN C#CC[N@H+]1CC[C@@H](NC(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC001015989663 650671138 /nfs/dbraw/zinc/67/11/38/650671138.db2.gz VNIYMUTYUVAXEH-SECBINFHSA-N 0 2 286.291 0.366 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H](NC(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC001015989663 650671139 /nfs/dbraw/zinc/67/11/39/650671139.db2.gz VNIYMUTYUVAXEH-SECBINFHSA-N 0 2 286.291 0.366 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2C[C@H]3CCC[C@@H]3O2)c1=O ZINC000871674637 646167393 /nfs/dbraw/zinc/16/73/93/646167393.db2.gz FQABKSVEKJHTMB-MIMYLULJSA-N 0 2 261.281 0.366 20 30 CCEDLN N#C[C@@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000928225672 648624442 /nfs/dbraw/zinc/62/44/42/648624442.db2.gz GLRHYRQSOFCXLO-JGVFFNPUSA-N 0 2 266.326 0.305 20 30 CCEDLN C[C@@H]1CN(CC#N)C[C@H]1NC(=O)C(F)C(F)(F)F ZINC001207022497 790897239 /nfs/dbraw/zinc/89/72/39/790897239.db2.gz KSJKZAMUIWHVHM-BWZBUEFSSA-N 0 2 267.226 0.847 20 30 CCEDLN C[C@@H]1CN(CC#N)C[C@H]1NC(=O)[C@@H](F)C(F)(F)F ZINC001207022497 790897255 /nfs/dbraw/zinc/89/72/55/790897255.db2.gz KSJKZAMUIWHVHM-BWZBUEFSSA-N 0 2 267.226 0.847 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@H]1CCOC1 ZINC001122715119 799288185 /nfs/dbraw/zinc/28/81/85/799288185.db2.gz XNACCUFKXJPVHS-ZJUUUORDSA-N 0 2 261.281 0.738 20 30 CCEDLN Cn1ccc(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC001122729009 799291087 /nfs/dbraw/zinc/29/10/87/799291087.db2.gz XBLYLUPZWRIGTC-QMMMGPOBSA-N 0 2 257.253 0.359 20 30 CCEDLN N#Cc1ccnc(Nc2c(O)[nH]c(=O)[nH]c2=S)c1F ZINC001160849812 802032016 /nfs/dbraw/zinc/03/20/16/802032016.db2.gz SZTWELYMNLQKFH-ZCFIWIBFSA-N 0 2 279.256 0.040 20 30 CCEDLN C=C[C@H]1C[C@]1(NS(=O)(=O)C(F)F)C(=O)OCC ZINC001259961238 808825522 /nfs/dbraw/zinc/82/55/22/808825522.db2.gz BRUJAWRDHNONLD-IMTBSYHQSA-N 0 2 269.269 0.636 20 30 CCEDLN C=CCC[N@@H+]1C[C@@H](NC(=O)CCn2cc[nH+]c2)[C@H](OC)C1 ZINC001213239728 803686205 /nfs/dbraw/zinc/68/62/05/803686205.db2.gz YFPHINHRQLQGJE-ZIAGYGMSSA-N 0 2 292.383 0.665 20 30 CCEDLN C=CC(C)(C)C(=O)NC[C@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001276899199 804978864 /nfs/dbraw/zinc/97/88/64/804978864.db2.gz NQDZSFVQSYVDJR-SECBINFHSA-N 0 2 279.344 0.413 20 30 CCEDLN CC[C@@H]1OC(C)=C(Oc2nc(C(=O)OC)cc(=O)[nH]2)C1=O ZINC001225729656 805155874 /nfs/dbraw/zinc/15/58/74/805155874.db2.gz CDLRXOYCTWWWIP-QMMMGPOBSA-N 0 2 294.263 0.957 20 30 CCEDLN Cc1cc(=O)[nH]c(OC2CS(=O)(=O)C2)c1C#N ZINC001226222476 805206944 /nfs/dbraw/zinc/20/69/44/805206944.db2.gz CUOVSBOPQNWXQN-UHFFFAOYSA-N 0 2 254.267 0.143 20 30 CCEDLN C=C1O[C@H](C)C(=O)C1Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227070262 805318360 /nfs/dbraw/zinc/31/83/60/805318360.db2.gz MZPJGLOYDDCIBC-SCSAIBSYSA-N 0 2 262.225 0.657 20 30 CCEDLN C=C[C@@H](Oc1[nH]c(=O)nc2nc[nH]c21)C(=O)OC ZINC001227071390 805319108 /nfs/dbraw/zinc/31/91/08/805319108.db2.gz XPDLQYORRRPDJY-RXMQYKEDSA-N 0 2 250.214 0.165 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1cnc(C#N)c(C)c1 ZINC001259018354 808718716 /nfs/dbraw/zinc/71/87/16/808718716.db2.gz HIWUACLBJNVFMH-UHFFFAOYSA-N 0 2 269.282 0.176 20 30 CCEDLN N#Cc1cnnc(-c2ccccc2)c1NS(N)(=O)=O ZINC001260076135 808842339 /nfs/dbraw/zinc/84/23/39/808842339.db2.gz XDMPWZGKCUNZLI-UHFFFAOYSA-N 0 2 275.293 0.631 20 30 CCEDLN C=CCCC(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267722315 811687013 /nfs/dbraw/zinc/68/70/13/811687013.db2.gz DNFYEUMCUJUETP-VIFPVBQESA-N 0 2 265.317 0.167 20 30 CCEDLN C=C[C@H](CC)CC(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267729370 811698245 /nfs/dbraw/zinc/69/82/45/811698245.db2.gz UBNSRBBDFXKHGW-MNOVXSKESA-N 0 2 293.371 0.803 20 30 CCEDLN C[C@H](C#N)C(=O)NC1(CNC(=O)c2[nH]ncc2F)CCC1 ZINC001064432321 820200942 /nfs/dbraw/zinc/20/09/42/820200942.db2.gz ZHDSKMBRUQMJOO-MRVPVSSYSA-N 0 2 293.302 0.477 20 30 CCEDLN Cc1nc(C#N)c(-n2[nH]c([C@H]3CCOC3)cc2=O)o1 ZINC001119064790 821045806 /nfs/dbraw/zinc/04/58/06/821045806.db2.gz BKVMMNLQLXGINR-QMMMGPOBSA-N 0 2 260.253 0.984 20 30 CCEDLN COCC#CCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC001112867621 836945824 /nfs/dbraw/zinc/94/58/24/836945824.db2.gz ZBXWTPINUCAWPF-SNVBAGLBSA-N 0 2 296.264 0.681 20 30 CCEDLN COCC#CCN1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001112867621 836945835 /nfs/dbraw/zinc/94/58/35/836945835.db2.gz ZBXWTPINUCAWPF-SNVBAGLBSA-N 0 2 296.264 0.681 20 30 CCEDLN C#Cc1ccc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cc1 ZINC001134904119 839109298 /nfs/dbraw/zinc/10/92/98/839109298.db2.gz KSYUEXKYBWJGLD-UHFFFAOYSA-N 0 2 293.286 0.691 20 30 CCEDLN N#CCS(=O)(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]c2=O ZINC001192980083 845962451 /nfs/dbraw/zinc/96/24/51/845962451.db2.gz BORYJOQIGWHSJE-UHFFFAOYSA-N 0 2 280.265 0.306 20 30 CCEDLN N#Cc1cccc(C(=O)N(O)C(=N)c2nonc2N)c1O ZINC001193635376 846131807 /nfs/dbraw/zinc/13/18/07/846131807.db2.gz SUQFQQBJEXBPJI-UHFFFAOYSA-N 0 2 288.223 0.086 20 30 CCEDLN N#Cc1cccc(C(=O)Nc2cnc(N)cn2)c1O ZINC001193642468 846135196 /nfs/dbraw/zinc/13/51/96/846135196.db2.gz GANUIAYSAZCPJJ-UHFFFAOYSA-N 0 2 255.237 0.888 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cccnc2C(F)(F)F)c1=O ZINC001412922119 902358447 /nfs/dbraw/zinc/35/84/47/902358447.db2.gz MYKYBQCVABIWHQ-UHFFFAOYSA-N 0 2 296.208 0.870 20 30 CCEDLN COc1nn(C)cc1NC(=O)c1[nH]c(=O)c(C#N)cc1C ZINC001412924089 902362786 /nfs/dbraw/zinc/36/27/86/902362786.db2.gz QFULQXBOTBJEHH-UHFFFAOYSA-N 0 2 287.279 0.962 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(N(C)C(=O)C(F)C(F)(F)F)C1 ZINC001379368058 906193061 /nfs/dbraw/zinc/19/30/61/906193061.db2.gz OCCWATFHIVWTTO-SVRRBLITSA-N 0 2 295.236 0.716 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(N(C)C(=O)[C@H](F)C(F)(F)F)C1 ZINC001379368058 906193081 /nfs/dbraw/zinc/19/30/81/906193081.db2.gz OCCWATFHIVWTTO-SVRRBLITSA-N 0 2 295.236 0.716 20 30 CCEDLN CN(C[C@H]1CC1(C)C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001338043636 921349726 /nfs/dbraw/zinc/34/97/26/921349726.db2.gz UARLWNQJQGSCMN-MRVPVSSYSA-N 0 2 262.313 0.428 20 30 CCEDLN N#CCN1CCO[C@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001319309733 910091117 /nfs/dbraw/zinc/09/11/17/910091117.db2.gz MFUWGNBTIWCKFR-SFYZADRCSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCN1CCO[C@H](CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001319309733 910091122 /nfs/dbraw/zinc/09/11/22/910091122.db2.gz MFUWGNBTIWCKFR-SFYZADRCSA-N 0 2 283.225 0.227 20 30 CCEDLN CCCC(=O)NCCNC(O)=C1N=CC=CC1=O ZINC001328552610 915271557 /nfs/dbraw/zinc/27/15/57/915271557.db2.gz ZRLPDFXYDKHVDV-QXMHVHEDSA-N 0 2 251.286 0.429 20 30 CCEDLN C[C@H]1CC[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001339578865 921765042 /nfs/dbraw/zinc/76/50/42/921765042.db2.gz NPHABAFIODCRQG-KYZUINATSA-N 0 2 262.313 0.936 20 30 CCEDLN N#Cc1ccc(CC(=O)NCCCc2n[nH]c(=O)[nH]2)cn1 ZINC001331870216 917676194 /nfs/dbraw/zinc/67/61/94/917676194.db2.gz XWWREPFMBMULQP-UHFFFAOYSA-N 0 2 286.295 0.068 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@H]2CC2(Cl)Cl)c(C#N)c1=O ZINC001336444330 920776330 /nfs/dbraw/zinc/77/63/30/920776330.db2.gz HYIFKRTWUBISQB-RXMQYKEDSA-N 0 2 289.122 0.551 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001416031482 920897024 /nfs/dbraw/zinc/89/70/24/920897024.db2.gz PTLFKOYSBFNXAT-CAHLUQPWSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001416031482 920897041 /nfs/dbraw/zinc/89/70/41/920897041.db2.gz PTLFKOYSBFNXAT-CAHLUQPWSA-N 0 2 281.209 0.373 20 30 CCEDLN N#Cc1csc(CNC(=O)C[C@H]2SC(=N)NC2=O)n1 ZINC001420291996 923507487 /nfs/dbraw/zinc/50/74/87/923507487.db2.gz PNFFSNPLHRUWOU-ZCFIWIBFSA-N 0 2 295.349 0.187 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCc3ccc(O)cc32)c(C#N)c1=O ZINC001421201558 924211542 /nfs/dbraw/zinc/21/15/42/924211542.db2.gz CCBNBQKXMXWWTP-LBPRGKRZSA-N 0 2 298.302 0.750 20 30 CCEDLN N#CC(C(=O)CCC(N)=O)c1ncc(F)cc1F ZINC001346764455 924304151 /nfs/dbraw/zinc/30/41/51/924304151.db2.gz PMAKKHUIZWVQGW-SSDOTTSWSA-N 0 2 253.208 0.802 20 30 CCEDLN C[C@@H](N(C)c1[nH]c(=O)n(C)c(=O)c1C#N)C(C)(C)C ZINC001347893446 924556958 /nfs/dbraw/zinc/55/69/58/924556958.db2.gz NURVJUXVXGWKBO-MRVPVSSYSA-N 0 2 264.329 0.816 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1cc(OC)ns1)C(=O)[O-] ZINC001350610504 925239065 /nfs/dbraw/zinc/23/90/65/925239065.db2.gz IAYXTMHREYAMBM-SECBINFHSA-N 0 2 272.326 0.897 20 30 CCEDLN CC(C)COCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354060291 926002138 /nfs/dbraw/zinc/00/21/38/926002138.db2.gz KSZXFVIJASAUCC-UHFFFAOYSA-N 0 2 280.328 0.420 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001416119729 926317841 /nfs/dbraw/zinc/31/78/41/926317841.db2.gz JJMXJLNXAPENHI-HTRCEHHLSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1CN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001416119729 926317851 /nfs/dbraw/zinc/31/78/51/926317851.db2.gz JJMXJLNXAPENHI-HTRCEHHLSA-N 0 2 295.236 0.621 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)N(C)c1ccn(C)n1 ZINC001362690293 928363376 /nfs/dbraw/zinc/36/33/76/928363376.db2.gz UUFQAYHUBWRAOF-UHFFFAOYSA-N 0 2 271.280 0.977 20 30 CCEDLN COC[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccco1 ZINC001363725326 929523420 /nfs/dbraw/zinc/52/34/20/929523420.db2.gz CTHPZZGOUFLRGQ-VIFPVBQESA-N 0 2 290.279 0.338 20 30 CCEDLN Cn1c(=O)[nH]c(NCC[C@@H]2CCCC[C@@H]2O)c(C#N)c1=O ZINC001363760888 929551371 /nfs/dbraw/zinc/55/13/71/929551371.db2.gz IYLNGTQFEOBHQQ-ONGXEEELSA-N 0 2 292.339 0.298 20 30 CCEDLN COC(=O)c1sccc1Cn1c(=O)[nH]cc(C#N)c1=O ZINC001363760999 929551690 /nfs/dbraw/zinc/55/16/90/929551690.db2.gz MTZPDZMWGWCRKP-UHFFFAOYSA-N 0 2 291.288 0.305 20 30 CCEDLN N#CCCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1 ZINC001594609950 956196547 /nfs/dbraw/zinc/19/65/47/956196547.db2.gz GPDUGAASNKIQNW-GFCCVEGCSA-N 0 2 279.271 0.571 20 30 CCEDLN COc1cc(C[N@@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])ccc1C#N ZINC000235012332 960381376 /nfs/dbraw/zinc/38/13/76/960381376.db2.gz KYGDBPZELBZKIU-VXGBXAGGSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1cc(C[N@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])ccc1C#N ZINC000235012332 960381382 /nfs/dbraw/zinc/38/13/82/960381382.db2.gz KYGDBPZELBZKIU-VXGBXAGGSA-N 0 2 276.292 0.587 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC001573338601 962877736 /nfs/dbraw/zinc/87/77/36/962877736.db2.gz FDQMNRNJHNAXEV-BDAKNGLRSA-N 0 2 260.721 0.508 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC001573338601 962877742 /nfs/dbraw/zinc/87/77/42/962877742.db2.gz FDQMNRNJHNAXEV-BDAKNGLRSA-N 0 2 260.721 0.508 20 30 CCEDLN C=C(C)C[C@H](NC(=O)C[NH+]1CC(C)(C)C1)C(=O)[O-] ZINC001588543179 983611090 /nfs/dbraw/zinc/61/10/90/983611090.db2.gz YAMPBVLDIMZIHR-JTQLQIEISA-N 0 2 254.330 0.864 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@@H](CC)C[NH+]1CCOCC1 ZINC001588622159 983722236 /nfs/dbraw/zinc/72/22/36/983722236.db2.gz QHPXIZFAIFXOCC-LBPRGKRZSA-N 0 2 284.356 0.634 20 30 CCEDLN C=C[C@H](OC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1)C(=O)[O-] ZINC001588712230 983942776 /nfs/dbraw/zinc/94/27/76/983942776.db2.gz USFUZYVNSQZMNU-WOPDTQHZSA-N 0 2 299.323 0.049 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1ccc(CO)o1)C(=O)[O-] ZINC001588865672 984418982 /nfs/dbraw/zinc/41/89/82/984418982.db2.gz ADAXJZPQPGSVNB-LLVKDONJSA-N 0 2 255.270 0.517 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1ccc(CO)o1)C(=O)[O-] ZINC001588865673 984419007 /nfs/dbraw/zinc/41/90/07/984419007.db2.gz ADAXJZPQPGSVNB-NSHDSACASA-N 0 2 255.270 0.517 20 30 CCEDLN C=CCOCCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588867116 984430353 /nfs/dbraw/zinc/43/03/53/984430353.db2.gz YTHBRYPWWGEPRI-LLVKDONJSA-N 0 2 281.312 0.504 20 30 CCEDLN C=CCOCCCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588867116 984430354 /nfs/dbraw/zinc/43/03/54/984430354.db2.gz YTHBRYPWWGEPRI-LLVKDONJSA-N 0 2 281.312 0.504 20 30 CCEDLN C[C@@H]([NH2+]CC(=O)NCCC#N)c1ncc(C(=O)[O-])s1 ZINC001593230744 994365908 /nfs/dbraw/zinc/36/59/08/994365908.db2.gz LCZJAMZZAUZCDY-SSDOTTSWSA-N 0 2 282.325 0.522 20 30 CCEDLN COC(=O)C[N@@H+](CC(=O)[O-])CC1CCC(C#N)CC1 ZINC001598863423 996694079 /nfs/dbraw/zinc/69/40/79/996694079.db2.gz NGXJQBQNOQWBBW-UHFFFAOYSA-N 0 2 268.313 0.876 20 30 CCEDLN COC(=O)C[N@H+](CC(=O)[O-])CC1CCC(C#N)CC1 ZINC001598863423 996694083 /nfs/dbraw/zinc/69/40/83/996694083.db2.gz NGXJQBQNOQWBBW-UHFFFAOYSA-N 0 2 268.313 0.876 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@]23C[C@@H]2COC3(C)C)c1C#N ZINC000601678995 362352512 /nfs/dbraw/zinc/35/25/12/362352512.db2.gz IQZOQSMYEDBSHL-AMIZOPFISA-N 0 2 260.297 0.765 20 30 CCEDLN Cc1cn2c(n1)C[C@@H](C(=O)N=c1[nH][nH]cc1C#N)CC2 ZINC000601636724 362334434 /nfs/dbraw/zinc/33/44/34/362334434.db2.gz NTDMHNKXZYTZOQ-VIFPVBQESA-N 0 2 270.296 0.409 20 30 CCEDLN COC(=O)[C@@]1(C)CN(C(=O)C2(C#N)CCOCC2)C[C@@H]1C ZINC000601710814 362360978 /nfs/dbraw/zinc/36/09/78/362360978.db2.gz JVUPRHGPOAKCBP-FZMZJTMJSA-N 0 2 294.351 0.964 20 30 CCEDLN Cc1nc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1C#N ZINC000358350751 232086479 /nfs/dbraw/zinc/08/64/79/232086479.db2.gz DZSRHUGPILRISC-UHFFFAOYSA-N 0 2 258.241 0.015 20 30 CCEDLN N#Cc1ncn(CCN=c2nc(-c3ccccc3)o[nH]2)n1 ZINC000343510687 137139485 /nfs/dbraw/zinc/13/94/85/137139485.db2.gz VPHDIHZVCHXVTD-UHFFFAOYSA-N 0 2 281.279 0.734 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)[nH]c1C#N ZINC000045579442 348338607 /nfs/dbraw/zinc/33/86/07/348338607.db2.gz ZPLRZEUHLUZJFT-SSDOTTSWSA-N 0 2 284.279 0.102 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2cnn(CCO)c2)s1 ZINC000619547358 366278924 /nfs/dbraw/zinc/27/89/24/366278924.db2.gz PMCLOHRDNHPUGM-UHFFFAOYSA-N 0 2 298.349 0.609 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)N2CCSCC2)c1C#N ZINC000588717828 359334434 /nfs/dbraw/zinc/33/44/34/359334434.db2.gz DVTJGVJVCYVCBE-VIFPVBQESA-N 0 2 279.369 0.388 20 30 CCEDLN C[C@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)n1cccn1 ZINC000588767544 359336180 /nfs/dbraw/zinc/33/61/80/359336180.db2.gz UZMMHQWRHVEXMO-MRVPVSSYSA-N 0 2 270.296 0.977 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CC(=O)N(CC(C)C)C2)c1C#N ZINC000518423265 249249601 /nfs/dbraw/zinc/24/96/01/249249601.db2.gz PWUKGDZCECVKFL-SNVBAGLBSA-N 0 2 289.339 0.455 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@H](CC)C(=O)NC)nn1 ZINC000657487138 413002771 /nfs/dbraw/zinc/00/27/71/413002771.db2.gz QIPLIDRQRGOKFA-LLVKDONJSA-N 0 2 251.334 0.468 20 30 CCEDLN N#CC1(NC(=O)CSc2n[nH]c(=O)[nH]2)CCCCC1 ZINC000187637811 388888570 /nfs/dbraw/zinc/88/85/70/388888570.db2.gz XENUONXDPANQKA-UHFFFAOYSA-N 0 2 281.341 0.945 20 30 CCEDLN CCn1ncc(C#N)c1NS(=O)(=O)CCOC ZINC000187766529 388895967 /nfs/dbraw/zinc/89/59/67/388895967.db2.gz YBJSGRKVRYRVIP-UHFFFAOYSA-N 0 2 258.303 0.163 20 30 CCEDLN C#CCONC(=O)CNC(=O)c1cc(OC)cc(OC)c1 ZINC000291188539 388919348 /nfs/dbraw/zinc/91/93/48/388919348.db2.gz GJFSYBPGPMCOJR-UHFFFAOYSA-N 0 2 292.291 0.115 20 30 CCEDLN C=CCNc1ncc(C(=O)N=c2[nH][nH]c(C)c2C#N)s1 ZINC000357249064 389132796 /nfs/dbraw/zinc/13/27/96/389132796.db2.gz WRXPJIFHIIMKRB-UHFFFAOYSA-N 0 2 288.336 0.740 20 30 CCEDLN N#CCc1cccc(C(=O)NCCc2nc(N)no2)c1 ZINC000358653253 389157228 /nfs/dbraw/zinc/15/72/28/389157228.db2.gz VIPXIOCQKNGFLO-UHFFFAOYSA-N 0 2 271.280 0.521 20 30 CCEDLN CC1(O)CC(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)C1 ZINC000408463393 389354650 /nfs/dbraw/zinc/35/46/50/389354650.db2.gz GATUETFGNULCFB-UHFFFAOYSA-N 0 2 260.297 0.680 20 30 CCEDLN COC(=O)[C@H](C)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000349753331 389430608 /nfs/dbraw/zinc/43/06/08/389430608.db2.gz CGNFUSDYFKSFKJ-LURJTMIESA-N 0 2 295.320 0.672 20 30 CCEDLN N#C[C@H]1CC[C@@H](NS(=O)(=O)NCC(F)(F)F)C1 ZINC000425192173 389641848 /nfs/dbraw/zinc/64/18/48/389641848.db2.gz ZHXHFIFIDVOSJH-NKWVEPMBSA-N 0 2 271.264 0.665 20 30 CCEDLN Cc1cnn(C)c1S(=O)(=O)Nc1cc(C#N)ccn1 ZINC000351394621 389580589 /nfs/dbraw/zinc/58/05/89/389580589.db2.gz HMVFTXSZWIRYJW-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)NC(=O)c2ccoc2)c1C#N ZINC000431679631 389864331 /nfs/dbraw/zinc/86/43/31/389864331.db2.gz CUBLJKWKSLYEOV-MRVPVSSYSA-N 0 2 287.279 0.362 20 30 CCEDLN CCC(=O)N1CCCC[C@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000431709376 389864562 /nfs/dbraw/zinc/86/45/62/389864562.db2.gz GGJFPEMGGTWJEH-NSHDSACASA-N 0 2 289.339 0.741 20 30 CCEDLN Cc1cc(C#N)ccc1C(=O)NCCc1nc(N)no1 ZINC000438831155 390010737 /nfs/dbraw/zinc/01/07/37/390010737.db2.gz JETQWNXLGPWWCC-UHFFFAOYSA-N 0 2 271.280 0.635 20 30 CCEDLN N#Cc1cncnc1N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000521616838 390611502 /nfs/dbraw/zinc/61/15/02/390611502.db2.gz MTRRUVNSJTUDGV-UHFFFAOYSA-N 0 2 271.284 0.556 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000646353978 390670480 /nfs/dbraw/zinc/67/04/80/390670480.db2.gz FUSBQIDQFXCVLQ-JTQLQIEISA-N 0 2 279.344 0.351 20 30 CCEDLN C=CCCCNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651762097 411931435 /nfs/dbraw/zinc/93/14/35/411931435.db2.gz ZHEBWJOALNZINC-UHFFFAOYSA-N 0 2 265.317 0.302 20 30 CCEDLN Cc1cc(C(=O)N(C)CCC#N)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000353841913 228158435 /nfs/dbraw/zinc/15/84/35/228158435.db2.gz MHKNRBYSUHJXED-UHFFFAOYSA-N 0 2 287.279 0.730 20 30 CCEDLN C=CCNC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000182189270 261439454 /nfs/dbraw/zinc/43/94/54/261439454.db2.gz XTBPFKWYHFAKDU-UHFFFAOYSA-N 0 2 279.252 0.332 20 30 CCEDLN CC[C@@H](C#N)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277669975 263042993 /nfs/dbraw/zinc/04/29/93/263042993.db2.gz OXIVHQQKYCMNBV-LURJTMIESA-N 0 2 265.235 0.862 20 30 CCEDLN C=C[C@@H](C)NC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000340800573 263306672 /nfs/dbraw/zinc/30/66/72/263306672.db2.gz NZPXWRDHSUOQOG-SSDOTTSWSA-N 0 2 282.369 0.887 20 30 CCEDLN CC(C)(C#N)CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000330763646 264032075 /nfs/dbraw/zinc/03/20/75/264032075.db2.gz QSRPCKANODHZEG-UHFFFAOYSA-N 0 2 255.303 0.268 20 30 CCEDLN CC[C@@H](CC#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000762719476 581958680 /nfs/dbraw/zinc/95/86/80/581958680.db2.gz RNXWPLZPFZLETN-NKWVEPMBSA-N 0 2 254.315 0.351 20 30 CCEDLN COC(=O)CN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436998615 330690683 /nfs/dbraw/zinc/69/06/83/330690683.db2.gz LBLKXNOINRGAKM-UHFFFAOYSA-N 0 2 293.235 0.439 20 30 CCEDLN C=C[C@@H](C)ONC(=O)CNC(=O)OCC(F)(F)F ZINC000496169067 332541119 /nfs/dbraw/zinc/54/11/19/332541119.db2.gz JKLQYTHWTMYVBA-ZCFIWIBFSA-N 0 2 270.207 0.897 20 30 CCEDLN CN(CCC#N)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000542435264 333824547 /nfs/dbraw/zinc/82/45/47/333824547.db2.gz QFANGUIQGZXJLC-UHFFFAOYSA-N 0 2 250.306 0.832 20 30 CCEDLN Cc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc(=O)[nH]1 ZINC000777522594 581118486 /nfs/dbraw/zinc/11/84/86/581118486.db2.gz ULNQHAJJIPDQID-UHFFFAOYSA-N 0 2 268.236 0.814 20 30 CCEDLN Cn1ncc2c1nc(N=NCC[C@H]1CCOC1)[nH]c2=O ZINC000765579699 581526026 /nfs/dbraw/zinc/52/60/26/581526026.db2.gz ZIALTXKMYNXZPV-QMMMGPOBSA-N 0 2 276.300 0.893 20 30 CCEDLN CCCn1cc(C=NNc2nnc(C)c(=O)[nH]2)cn1 ZINC000734978064 581599519 /nfs/dbraw/zinc/59/95/19/581599519.db2.gz RLHBHRICNHYEJO-UHFFFAOYSA-N 0 2 261.289 0.938 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000736080780 581688171 /nfs/dbraw/zinc/68/81/71/581688171.db2.gz XQRMFQQPMCKHQC-JTQLQIEISA-N 0 2 293.348 0.806 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000736080780 581688172 /nfs/dbraw/zinc/68/81/72/581688172.db2.gz XQRMFQQPMCKHQC-JTQLQIEISA-N 0 2 293.348 0.806 20 30 CCEDLN CC(=NNCC(N)=O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000758898445 581774860 /nfs/dbraw/zinc/77/48/60/581774860.db2.gz LHDROLHRMHXGON-UHFFFAOYSA-N 0 2 252.230 0.099 20 30 CCEDLN N#CC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCC1 ZINC000742587896 581786836 /nfs/dbraw/zinc/78/68/36/581786836.db2.gz LBVZETYTVPGELJ-LURJTMIESA-N 0 2 252.299 0.105 20 30 CCEDLN C=CCSCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000742593092 581787235 /nfs/dbraw/zinc/78/72/35/581787235.db2.gz JIDOCDHWZBVSAT-SSDOTTSWSA-N 0 2 273.383 0.578 20 30 CCEDLN C=CC1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000742660187 581790013 /nfs/dbraw/zinc/79/00/13/581790013.db2.gz VJJPCJGAHZOFJX-VIFPVBQESA-N 0 2 267.354 0.967 20 30 CCEDLN Cc1c(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cnn1C ZINC000759456815 581799706 /nfs/dbraw/zinc/79/97/06/581799706.db2.gz MYGWVTIJLFRCIN-GFCCVEGCSA-N 0 2 299.334 0.986 20 30 CCEDLN CCCNC(=O)CCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000732269465 581811893 /nfs/dbraw/zinc/81/18/93/581811893.db2.gz SFFBHIRBKDETGC-UHFFFAOYSA-N 0 2 274.284 0.398 20 30 CCEDLN N=C1NC(=O)[C@@H](CC(=O)NCC#Cc2ccccc2)S1 ZINC000745421621 581874925 /nfs/dbraw/zinc/87/49/25/581874925.db2.gz PVQIHJZMVINKCQ-LLVKDONJSA-N 0 2 287.344 0.711 20 30 CCEDLN Cc1cc(O)c(C(=O)C=Cc2ccn(C)n2)c(=O)o1 ZINC000773145224 581878701 /nfs/dbraw/zinc/87/87/01/581878701.db2.gz QBFKIDHLEGKMGM-PCAWENJQSA-N 0 2 260.249 0.648 20 30 CCEDLN CC1(C)CCN1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000747583547 581945603 /nfs/dbraw/zinc/94/56/03/581945603.db2.gz YVODATDZNOQZDK-QXMHVHEDSA-N 0 2 292.339 0.707 20 30 CCEDLN Cc1cc([C@@H](C#N)C(=O)[C@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969603 581950456 /nfs/dbraw/zinc/95/04/56/581950456.db2.gz BSQSSYNBAQECCI-GHMZBOCLSA-N 0 2 272.308 0.748 20 30 CCEDLN Cc1cc(C(C#N)C(=O)[C@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969603 581950459 /nfs/dbraw/zinc/95/04/59/581950459.db2.gz BSQSSYNBAQECCI-GHMZBOCLSA-N 0 2 272.308 0.748 20 30 CCEDLN CC[C@H](CC#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000762719479 581958732 /nfs/dbraw/zinc/95/87/32/581958732.db2.gz RNXWPLZPFZLETN-RQJHMYQMSA-N 0 2 254.315 0.351 20 30 CCEDLN O=C(C#Cc1ccc2c(c1)OCO2)OCc1n[nH]c(=O)[nH]1 ZINC000774969399 582006404 /nfs/dbraw/zinc/00/64/04/582006404.db2.gz QJSPAYXMPMGWAC-UHFFFAOYSA-N 0 2 287.231 0.334 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@](C)(CCC)NC(=O)[O-])CC1 ZINC000738459373 582053189 /nfs/dbraw/zinc/05/31/89/582053189.db2.gz AOISOWFYLVQOHR-CQSZACIVSA-N 0 2 281.356 0.590 20 30 CCEDLN Cn1nccc1S(=O)(=O)Nc1cc(C#N)ccc1O ZINC000751215129 582072905 /nfs/dbraw/zinc/07/29/05/582072905.db2.gz IGHMUIIIHGFOEJ-UHFFFAOYSA-N 0 2 278.293 0.798 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000739085490 582101872 /nfs/dbraw/zinc/10/18/72/582101872.db2.gz AKUPSZSLOXGJOX-UHFFFAOYSA-N 0 2 285.263 0.318 20 30 CCEDLN Cc1cc(C)n(N=Cc2cc[nH]c2)c(=O)c1-c1nn[nH]n1 ZINC000822198657 599664292 /nfs/dbraw/zinc/66/42/92/599664292.db2.gz DPBGCCMAHRFRBA-UHFFFAOYSA-N 0 2 283.295 0.856 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000833065693 601550926 /nfs/dbraw/zinc/55/09/26/601550926.db2.gz KAQSGBPKZYKFEW-ZDUSSCGKSA-N 0 2 296.302 0.141 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000833065693 601550927 /nfs/dbraw/zinc/55/09/27/601550927.db2.gz KAQSGBPKZYKFEW-ZDUSSCGKSA-N 0 2 296.302 0.141 20 30 CCEDLN Cc1cc(C)n(N=Cc2cncn2C)c(=O)c1-c1nn[nH]n1 ZINC000826265930 607885283 /nfs/dbraw/zinc/88/52/83/607885283.db2.gz UFTRXFFKVLLRKW-UHFFFAOYSA-N 0 2 298.310 0.261 20 30 CCEDLN COc1cc(NN=C2C(=O)NC(=O)NC2=O)ccc1Cl ZINC000814230308 617207152 /nfs/dbraw/zinc/20/71/52/617207152.db2.gz MGNGZPVVZQQMDW-UHFFFAOYSA-N 0 2 296.670 0.483 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000817771978 614180369 /nfs/dbraw/zinc/18/03/69/614180369.db2.gz APWXAXYEWORKNN-JOYOIKCWSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000817771978 614180371 /nfs/dbraw/zinc/18/03/71/614180371.db2.gz APWXAXYEWORKNN-JOYOIKCWSA-N 0 2 255.318 0.446 20 30 CCEDLN C#CCCCNC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000823444254 612981061 /nfs/dbraw/zinc/98/10/61/612981061.db2.gz FQMALCZNHBVHOB-UHFFFAOYSA-N 0 2 281.356 0.590 20 30 CCEDLN C#C[C@H](CC)NC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000922525102 613119924 /nfs/dbraw/zinc/11/99/24/613119924.db2.gz JIVOHHHOIAQHLJ-NXEZZACHSA-N 0 2 277.328 0.811 20 30 CCEDLN C=CC[C@H](C(=O)OC)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000878622182 613410346 /nfs/dbraw/zinc/41/03/46/613410346.db2.gz LXDRIIPUBNMTMA-NXEZZACHSA-N 0 2 280.328 0.807 20 30 CCEDLN C=CCC1(O)CCN(C(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000924431168 613457867 /nfs/dbraw/zinc/45/78/67/613457867.db2.gz OCBGHEHFXIIJKQ-VIFPVBQESA-N 0 2 297.380 0.472 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000909514219 613643641 /nfs/dbraw/zinc/64/36/41/613643641.db2.gz DGFNCTNFGAPLEP-JTQLQIEISA-N 0 2 263.297 0.545 20 30 CCEDLN CC[S@@](C)(=O)=NS(=O)(=O)N[C@@H](C#N)CC(C)C ZINC000906061059 616012101 /nfs/dbraw/zinc/01/21/01/616012101.db2.gz NUGGSRWWGTXRIR-JDNHERCYSA-N 0 2 281.403 0.877 20 30 CCEDLN CC[S@](C)(=O)=NS(=O)(=O)N[C@H](C#N)C(C)C ZINC000906065955 616022767 /nfs/dbraw/zinc/02/27/67/616022767.db2.gz WAEAQHWPYDEYPE-GLEZIHRCSA-N 0 2 267.376 0.487 20 30 CCEDLN COCC(COC)NN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000863196615 616736860 /nfs/dbraw/zinc/73/68/60/616736860.db2.gz PGWZAMNDQIJWDV-UHFFFAOYSA-N 0 2 283.284 0.885 20 30 CCEDLN C[C@@H](C#N)OCCOC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000801862341 640671641 /nfs/dbraw/zinc/67/16/41/640671641.db2.gz BUOMDVSXROGOGG-ZETCQYMHSA-N 0 2 296.245 0.915 20 30 CCEDLN O=C1NC(=O)C(=NNc2cccc3c2CCCC3)C(=O)N1 ZINC000814217514 641060247 /nfs/dbraw/zinc/06/02/47/641060247.db2.gz BIUXFVHQRWYILT-UHFFFAOYSA-N 0 2 286.291 0.699 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCCCO1 ZINC000132668575 647557254 /nfs/dbraw/zinc/55/72/54/647557254.db2.gz PMDUQXXWNXIBNF-NXEZZACHSA-N 0 2 261.281 0.881 20 30 CCEDLN N#Cc1ccnc(Nc2c(O)[nH]c(=O)[nH]c2=S)c1F ZINC001160849811 802031489 /nfs/dbraw/zinc/03/14/89/802031489.db2.gz SZTWELYMNLQKFH-LURJTMIESA-N 0 2 279.256 0.040 20 30 CCEDLN COCCS(=O)(=O)Nc1ncc(C#N)nc1C ZINC001259966143 808829046 /nfs/dbraw/zinc/82/90/46/808829046.db2.gz MWIMBCOEXKBJAP-UHFFFAOYSA-N 0 2 256.287 0.045 20 30 CCEDLN C=CC[NH+]1C[C@@H](NC(=O)[C@@H]2CCC[N@@H+]2C(C)C)[C@@H](O)C1 ZINC001083456351 815015316 /nfs/dbraw/zinc/01/53/16/815015316.db2.gz QUDXZENZZFCBMK-RDBSUJKOSA-N 0 2 281.400 0.207 20 30 CCEDLN CC[C@H](C(=O)NC[C@H]1CC[N@@H+]1CC#CCOC)[NH+](C)C ZINC001276957207 805015774 /nfs/dbraw/zinc/01/57/74/805015774.db2.gz QUVWERMZRVXZLU-ZIAGYGMSSA-N 0 2 281.400 0.167 20 30 CCEDLN C#C[C@@H](Oc1[nH]c(=O)nc2ncn(C)c21)C(=O)OCC ZINC001228673050 805467333 /nfs/dbraw/zinc/46/73/33/805467333.db2.gz DXAGLPMEDKQFPB-SSDOTTSWSA-N 0 2 276.252 0.013 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)CC(F)(F)F)CCC1=O ZINC001253157116 808011954 /nfs/dbraw/zinc/01/19/54/808011954.db2.gz KMBXENXXUQDJGK-ZCFIWIBFSA-N 0 2 270.232 0.293 20 30 CCEDLN Cn1ncc(NS(=O)(=O)c2ccccc2C#N)c1C#N ZINC001258207847 808664326 /nfs/dbraw/zinc/66/43/26/808664326.db2.gz BLYVYPDOTCLVBC-UHFFFAOYSA-N 0 2 287.304 0.964 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)C2CCCC2)CCC1=O ZINC001259797670 808770975 /nfs/dbraw/zinc/77/09/75/808770975.db2.gz BRPYDKKVSHTAOA-VIFPVBQESA-N 0 2 256.327 0.673 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC[C@@H](C3CC3)C2)c(C#N)c1=O ZINC001262688970 809395216 /nfs/dbraw/zinc/39/52/16/809395216.db2.gz KGOVNOINBZJQBW-SECBINFHSA-N 0 2 260.297 0.182 20 30 CCEDLN C#CCN(CC)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001262851354 809416171 /nfs/dbraw/zinc/41/61/71/809416171.db2.gz FVWBYMCFPSTWOL-UHFFFAOYSA-N 0 2 265.708 0.713 20 30 CCEDLN C=C[C@H](Oc1[nH]c(=O)nc2nccnc21)C(=O)OC ZINC001226989470 814234437 /nfs/dbraw/zinc/23/44/37/814234437.db2.gz KATVVBDNINLURO-LURJTMIESA-N 0 2 262.225 0.232 20 30 CCEDLN C[C@H]1C[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)CS1 ZINC001120857104 816244367 /nfs/dbraw/zinc/24/43/67/816244367.db2.gz QSHCTOLDAYIYHK-NKWVEPMBSA-N 0 2 266.326 0.251 20 30 CCEDLN Cn1cc(C(=O)C(=O)Nc2cc(C#N)ccc2O)cn1 ZINC000176402275 816470122 /nfs/dbraw/zinc/47/01/22/816470122.db2.gz WCKOELDSDDWGRZ-UHFFFAOYSA-N 0 2 270.248 0.819 20 30 CCEDLN C[C@@H](Cc1ccc(C#N)cc1)[NH2+]CS(=O)(=O)[O-] ZINC001172302143 841916039 /nfs/dbraw/zinc/91/60/39/841916039.db2.gz FAYFLUMIKHBPSI-VIFPVBQESA-N 0 2 254.311 0.924 20 30 CCEDLN COc1ccc(C#CC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC001182049241 843698108 /nfs/dbraw/zinc/69/81/08/843698108.db2.gz BLNDCXDJXWEUDO-UHFFFAOYSA-N 0 2 272.264 0.187 20 30 CCEDLN C#CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC001182599574 843873302 /nfs/dbraw/zinc/87/33/02/843873302.db2.gz BUBOWBHZASVGQP-UHFFFAOYSA-N 0 2 257.209 0.952 20 30 CCEDLN C=CCC1(S(=O)(=O)N[C@@H](C#N)C(=O)OCC)CC1 ZINC001190832731 845514615 /nfs/dbraw/zinc/51/46/15/845514615.db2.gz GEDFZDUHKUEBRC-VIFPVBQESA-N 0 2 272.326 0.470 20 30 CCEDLN Cn1cnc(NS(=O)(=O)CC2CCC2)c1C#N ZINC001193480058 846090734 /nfs/dbraw/zinc/09/07/34/846090734.db2.gz QJDMIVJQFVKTLD-UHFFFAOYSA-N 0 2 254.315 0.834 20 30 CCEDLN N#Cc1cncc(NS(=O)(=O)Cc2ccccn2)n1 ZINC001197782190 846962303 /nfs/dbraw/zinc/96/23/03/846962303.db2.gz GMXVJRCFBUAZGN-UHFFFAOYSA-N 0 2 275.293 0.685 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)Cc2ccccn2)CCC1=O ZINC001197810955 846969989 /nfs/dbraw/zinc/96/99/89/846969989.db2.gz KSEWVPUSPXVVST-SNVBAGLBSA-N 0 2 279.321 0.326 20 30 CCEDLN Cc1ccc(S(=O)(=O)Nc2cn(C)nc2C#N)cn1 ZINC001198276654 847077539 /nfs/dbraw/zinc/07/75/39/847077539.db2.gz ULCLNYIDXPMZBO-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN N#C[C@@H]1CN(C(=O)NC(=O)c2ccccc2)CCC1=O ZINC001202450462 847901250 /nfs/dbraw/zinc/90/12/50/847901250.db2.gz RTVDJVVCOGZTIW-LLVKDONJSA-N 0 2 271.276 0.951 20 30 CCEDLN C=CC[NH+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@@H]1C[N@H+](CC)CCO1)C2 ZINC001098445968 854866800 /nfs/dbraw/zinc/86/68/00/854866800.db2.gz YZFWHLXNJHYTOX-KBXIAJHMSA-N 0 2 293.411 0.615 20 30 CCEDLN C=CC[C@@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(=O)OCC ZINC001116567023 855789282 /nfs/dbraw/zinc/78/92/82/855789282.db2.gz ARJWHPJRYLKYQE-SFYZADRCSA-N 0 2 299.352 0.167 20 30 CCEDLN CCOC(=O)CC[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001365223197 895871623 /nfs/dbraw/zinc/87/16/23/895871623.db2.gz DHTVAVDHKVZZBG-QMMMGPOBSA-N 0 2 294.311 0.089 20 30 CCEDLN CCOC(=O)CC[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001365223174 895874558 /nfs/dbraw/zinc/87/45/58/895874558.db2.gz DHTVAVDHKVZZBG-MRVPVSSYSA-N 0 2 294.311 0.089 20 30 CCEDLN C#CC[N@@H+]1CC[C@H](NC(=O)CCc2c[nH+]cn2C)C[C@H]1C ZINC001484986161 896696909 /nfs/dbraw/zinc/69/69/09/896696909.db2.gz PXZNOTOEMFHRSX-KGLIPLIRSA-N 0 2 288.395 0.955 20 30 CCEDLN C=CCOC[C@@H](NCc1[nH]c(C)c(C)[nH+]1)C(=O)[O-] ZINC001332422312 904112871 /nfs/dbraw/zinc/11/28/71/904112871.db2.gz GBDWWANCYDVZPS-SNVBAGLBSA-N 0 2 253.302 0.772 20 30 CCEDLN Cc1nc(NC(=O)c2[nH]c(=O)c(C#N)cc2C)nn1C ZINC001417882539 921676460 /nfs/dbraw/zinc/67/64/60/921676460.db2.gz ZZEGTWMYUQPDOS-UHFFFAOYSA-N 0 2 272.268 0.657 20 30 CCEDLN C=CC[C@H](NC(=O)/C=C(\C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001332135883 917895766 /nfs/dbraw/zinc/89/57/66/917895766.db2.gz MOBRTMUGIBQHPK-ZKQHCESOSA-N 0 2 282.340 0.410 20 30 CCEDLN CC[N@H+](CCNC(=O)C#CC(C)(C)C)Cc1n[nH]c(=O)[n-]1 ZINC001492950562 919202806 /nfs/dbraw/zinc/20/28/06/919202806.db2.gz WMCQPCRHIOPQDQ-UHFFFAOYSA-N 0 2 293.371 0.498 20 30 CCEDLN CC[N@@H+](CCNC(=O)C#CC(C)(C)C)Cc1n[nH]c(=O)[n-]1 ZINC001492950562 919202818 /nfs/dbraw/zinc/20/28/18/919202818.db2.gz WMCQPCRHIOPQDQ-UHFFFAOYSA-N 0 2 293.371 0.498 20 30 CCEDLN CC(C)[C@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336471693 920790917 /nfs/dbraw/zinc/79/09/17/920790917.db2.gz PAAZTFZNDRNZGL-QMMMGPOBSA-N 0 2 250.302 0.426 20 30 CCEDLN CC(C)C[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336560890 920834298 /nfs/dbraw/zinc/83/42/98/920834298.db2.gz WCXKWHBCZSXSLA-QMMMGPOBSA-N 0 2 250.302 0.792 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CSC2(C)C)c(C#N)c1=O ZINC001336596106 920863074 /nfs/dbraw/zinc/86/30/74/920863074.db2.gz RJAYEAUQZNSJQK-SSDOTTSWSA-N 0 2 266.326 0.251 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001416031498 920898487 /nfs/dbraw/zinc/89/84/87/920898487.db2.gz PTLFKOYSBFNXAT-VDTYLAMSSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001416031498 920898499 /nfs/dbraw/zinc/89/84/99/920898499.db2.gz PTLFKOYSBFNXAT-VDTYLAMSSA-N 0 2 281.209 0.373 20 30 CCEDLN C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(C)CCOC ZINC001340732407 922188863 /nfs/dbraw/zinc/18/88/63/922188863.db2.gz GSOPVDVLVBWRRK-UHFFFAOYSA-N 0 2 297.750 0.985 20 30 CCEDLN C#C[C@@H](C)N(C)c1nnc(-c2c[nH]n(CC)c2=O)n1C ZINC001341788459 922672677 /nfs/dbraw/zinc/67/26/77/922672677.db2.gz GUCZVWZOOIVZRQ-SECBINFHSA-N 0 2 274.328 0.862 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@]2(C)CCCC[C@@H]2O)c(C#N)c1=O ZINC001421074865 924136688 /nfs/dbraw/zinc/13/66/88/924136688.db2.gz ALLVIUQQJXLFLJ-IINYFYTJSA-N 0 2 292.339 0.298 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2C[C@@H]2c2cccnc2)c(C#N)c1=O ZINC001421121818 924163332 /nfs/dbraw/zinc/16/33/32/924163332.db2.gz MFXXTOWIYYIYHW-KOLCDFICSA-N 0 2 283.291 0.308 20 30 CCEDLN CC[C@H]1[C@@H](C)CCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348096875 924595026 /nfs/dbraw/zinc/59/50/26/924595026.db2.gz HWMSTVAUQZWOKE-WPRPVWTQSA-N 0 2 262.313 0.570 20 30 CCEDLN CC(C)CCN(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354079075 926007436 /nfs/dbraw/zinc/00/74/36/926007436.db2.gz JGKHXBNQZFOWQB-UHFFFAOYSA-N 0 2 250.302 0.428 20 30 CCEDLN CC[C@H](C)[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354090003 926012495 /nfs/dbraw/zinc/01/24/95/926012495.db2.gz NDVLNLIUDCRIKI-YUMQZZPRSA-N 0 2 250.302 0.792 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001416119746 926316999 /nfs/dbraw/zinc/31/69/99/926316999.db2.gz JJMXJLNXAPENHI-XPUUQOCRSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1CN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001416119746 926317006 /nfs/dbraw/zinc/31/70/06/926317006.db2.gz JJMXJLNXAPENHI-XPUUQOCRSA-N 0 2 295.236 0.621 20 30 CCEDLN COC(=O)c1oc(Cn2c(=O)[nH]cc(C#N)c2=O)cc1C ZINC001421407541 926733150 /nfs/dbraw/zinc/73/31/50/926733150.db2.gz GVQBWJWGWSCGID-UHFFFAOYSA-N 0 2 289.247 0.145 20 30 CCEDLN Cc1c(NC(=O)c2[nH]c(=O)c(C#N)cc2C)nnn1C ZINC001362849092 928569626 /nfs/dbraw/zinc/56/96/26/928569626.db2.gz KYTYOPXWARPCEU-UHFFFAOYSA-N 0 2 272.268 0.657 20 30 CCEDLN Cc1cc(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)ccc1F ZINC001363760964 929550588 /nfs/dbraw/zinc/55/05/88/929550588.db2.gz MCHSOLPFIZRHDA-UHFFFAOYSA-N 0 2 287.250 0.739 20 30 CCEDLN CC(=O)NCC[N@H+](CC#Cc1ccccc1)[C@@H](C)C(=O)[O-] ZINC001602757643 971472404 /nfs/dbraw/zinc/47/24/04/971472404.db2.gz KOIVFWCUGGIJKZ-ZDUSSCGKSA-N 0 2 288.347 0.949 20 30 CCEDLN CC(=O)NCC[N@@H+](CC#Cc1ccccc1)[C@@H](C)C(=O)[O-] ZINC001602757643 971472407 /nfs/dbraw/zinc/47/24/07/971472407.db2.gz KOIVFWCUGGIJKZ-ZDUSSCGKSA-N 0 2 288.347 0.949 20 30 CCEDLN CC[C@H]1COCC[N@@H+]1CCNC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC001589626760 949487490 /nfs/dbraw/zinc/48/74/90/949487490.db2.gz QADVKXKHAYWMCJ-SMDDNHRTSA-N 0 2 297.355 0.218 20 30 CCEDLN CC[C@H]1COCC[N@H+]1CCNC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC001589626760 949487497 /nfs/dbraw/zinc/48/74/97/949487497.db2.gz QADVKXKHAYWMCJ-SMDDNHRTSA-N 0 2 297.355 0.218 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001589720603 950418226 /nfs/dbraw/zinc/41/82/26/950418226.db2.gz SMPQOJDGBFBZJG-GHMZBOCLSA-N 0 2 281.356 0.932 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001589720603 950418236 /nfs/dbraw/zinc/41/82/36/950418236.db2.gz SMPQOJDGBFBZJG-GHMZBOCLSA-N 0 2 281.356 0.932 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001602974419 971983071 /nfs/dbraw/zinc/98/30/71/971983071.db2.gz HVKQTEACHUKCMM-COPLHBTASA-N 0 2 281.356 0.978 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001602974419 971983076 /nfs/dbraw/zinc/98/30/76/971983076.db2.gz HVKQTEACHUKCMM-COPLHBTASA-N 0 2 281.356 0.978 20 30 CCEDLN C=C[C@H]1CCCC[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC001588451805 958415314 /nfs/dbraw/zinc/41/53/14/958415314.db2.gz BFUKBBCHUVIMGB-JTQLQIEISA-N 0 2 261.343 0.526 20 30 CCEDLN C=C[C@H]1CCCC[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC001588451805 958415321 /nfs/dbraw/zinc/41/53/21/958415321.db2.gz BFUKBBCHUVIMGB-JTQLQIEISA-N 0 2 261.343 0.526 20 30 CCEDLN C[C@H](Cc1c[nH]c[nH+]1)C(=O)N(CC#N)CCC(=O)[O-] ZINC001592906395 979845838 /nfs/dbraw/zinc/84/58/38/979845838.db2.gz GJPASPSAZRUZHC-SECBINFHSA-N 0 2 264.285 0.415 20 30 CCEDLN C[C@H](Cc1c[nH+]c[nH]1)C(=O)N(CC#N)CCC(=O)[O-] ZINC001592906395 979845845 /nfs/dbraw/zinc/84/58/45/979845845.db2.gz GJPASPSAZRUZHC-SECBINFHSA-N 0 2 264.285 0.415 20 30 CCEDLN C#C[C@@H]([NH2+]Cc1cc(C(=O)[O-])no1)[C@@H]1CCCO1 ZINC001588377080 983355254 /nfs/dbraw/zinc/35/52/54/983355254.db2.gz IUYFXFXFUBSUDF-KOLCDFICSA-N 0 2 250.254 0.643 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ncc(C(=O)[O-])s1 ZINC001588479386 983519091 /nfs/dbraw/zinc/51/90/91/983519091.db2.gz LUGFTSMGMSDHMK-SFYZADRCSA-N 0 2 281.337 0.630 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)C[NH+]1CC(C)(C)C1)C(=O)[O-] ZINC001588543180 983611057 /nfs/dbraw/zinc/61/10/57/983611057.db2.gz YAMPBVLDIMZIHR-SNVBAGLBSA-N 0 2 254.330 0.864 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+](CC)CC(=O)[O-] ZINC001596222040 983612775 /nfs/dbraw/zinc/61/27/75/983612775.db2.gz APMSLHODBYVVPB-JTQLQIEISA-N 0 2 255.318 0.401 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+](CC)CC(=O)[O-] ZINC001596222040 983612776 /nfs/dbraw/zinc/61/27/76/983612776.db2.gz APMSLHODBYVVPB-JTQLQIEISA-N 0 2 255.318 0.401 20 30 CCEDLN COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCO[C@@H](C)C#N ZINC001598779007 995962257 /nfs/dbraw/zinc/96/22/57/995962257.db2.gz PULQNBLEIJNKNU-AXFHLTTASA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CCO[C@@H](C)C#N ZINC001598779007 995962259 /nfs/dbraw/zinc/96/22/59/995962259.db2.gz PULQNBLEIJNKNU-AXFHLTTASA-N 0 2 284.312 0.253 20 30 CCEDLN CCCN1CCC[C@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000601678931 362353109 /nfs/dbraw/zinc/35/31/09/362353109.db2.gz HYSVVUXQGKEYQD-NSHDSACASA-N 0 2 261.329 0.825 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC[C@@H](C)CO)cc1C#N ZINC000344145821 137179915 /nfs/dbraw/zinc/17/99/15/137179915.db2.gz WUVXWYXTOQZTAE-SSDOTTSWSA-N 0 2 281.337 0.739 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc(N2CCCC2=O)cc1 ZINC000050222326 348470841 /nfs/dbraw/zinc/47/08/41/348470841.db2.gz IEGRTMUOUMZIKN-UHFFFAOYSA-N 0 2 286.291 0.604 20 30 CCEDLN COC(=O)c1ccc(=NC2CCN(CC#N)CC2)[nH]n1 ZINC000609333769 363490034 /nfs/dbraw/zinc/49/00/34/363490034.db2.gz MGTCIXCCPDFCNT-UHFFFAOYSA-N 0 2 275.312 0.085 20 30 CCEDLN COC1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CCOCC1 ZINC000359718741 356878474 /nfs/dbraw/zinc/87/84/74/356878474.db2.gz QSJDUFKJEFQGIK-UHFFFAOYSA-N 0 2 290.323 0.715 20 30 CCEDLN C[C@@H]1OCC[C@@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000408173211 357952773 /nfs/dbraw/zinc/95/27/73/357952773.db2.gz HJZCKQXKEJPHMR-CBAPKCEASA-N 0 2 260.297 0.944 20 30 CCEDLN C=CCCCS(=O)(=O)Nc1ccc(C(=O)OC)nn1 ZINC000589976901 359413339 /nfs/dbraw/zinc/41/33/39/359413339.db2.gz QAGCQIDBFVQNLP-UHFFFAOYSA-N 0 2 285.325 0.971 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCc3c[nH+]cn3C2)[n-]c1C#N ZINC000563203271 291205287 /nfs/dbraw/zinc/20/52/87/291205287.db2.gz RUGVAFFKMDTUIR-QMMMGPOBSA-N 0 2 281.279 0.551 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N([C@H](C)C#N)C2CC2)s1 ZINC000598134644 361340807 /nfs/dbraw/zinc/34/08/07/361340807.db2.gz XVDJJQACRVTGJV-SSDOTTSWSA-N 0 2 265.342 0.447 20 30 CCEDLN CO[C@@H]1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000598662129 361475270 /nfs/dbraw/zinc/47/52/70/361475270.db2.gz PSZBSNPULDXKBY-HTQZYQBOSA-N 0 2 259.269 0.907 20 30 CCEDLN Cc1nccnc1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000598735138 361500820 /nfs/dbraw/zinc/50/08/20/361500820.db2.gz PKNXKMYIVGPGST-UHFFFAOYSA-N 0 2 268.280 0.931 20 30 CCEDLN N#CC1(CC(=O)N=c2ccc(=O)[nH][nH]2)CCOCC1 ZINC000598832079 361522735 /nfs/dbraw/zinc/52/27/35/361522735.db2.gz OBXXMYTWHZEJQK-UHFFFAOYSA-N 0 2 262.269 0.253 20 30 CCEDLN Cc1nc(C)c(Cn2c(=O)[nH]cc(C#N)c2=O)s1 ZINC000566220371 291378183 /nfs/dbraw/zinc/37/81/83/291378183.db2.gz RSFACSFJQOGCQC-UHFFFAOYSA-N 0 2 262.294 0.530 20 30 CCEDLN C=CCn1c(Cc2cc(C)[nH]n2)n[n-]c1=[NH+]c1cnn(C)c1 ZINC000634336379 372017824 /nfs/dbraw/zinc/01/78/24/372017824.db2.gz OLVUZHXPGTUXKM-UHFFFAOYSA-N 0 2 298.354 0.985 20 30 CCEDLN Cc1cccc2c1[nH]cc(C(=O)N1CC(O)(CC#N)C1)c2=O ZINC000574544582 335028602 /nfs/dbraw/zinc/02/86/02/335028602.db2.gz BEMWVYLQXWBLLX-UHFFFAOYSA-N 0 2 297.314 0.937 20 30 CCEDLN CCOc1cnc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000188200522 388917682 /nfs/dbraw/zinc/91/76/82/388917682.db2.gz YRSBUPHSHWAXAK-UHFFFAOYSA-N 0 2 283.251 0.594 20 30 CCEDLN C[C@@H](C#N)CN(C)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000358280866 389146474 /nfs/dbraw/zinc/14/64/74/389146474.db2.gz UMBVOLYMOMDMLQ-QMMMGPOBSA-N 0 2 273.296 0.906 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000356869450 389129701 /nfs/dbraw/zinc/12/97/01/389129701.db2.gz CYWLDXHKLIZRMT-VIFPVBQESA-N 0 2 273.292 0.921 20 30 CCEDLN C=CCN(C(=O)N=c1ncn(CC(=O)OCC)[nH]1)C1CC1 ZINC000425707254 389655352 /nfs/dbraw/zinc/65/53/52/389655352.db2.gz ZVQZFOFQQLUYEG-UHFFFAOYSA-N 0 2 293.327 0.445 20 30 CCEDLN N#Cc1csc(C[NH2+][C@]2(C(=O)[O-])CCOC2)n1 ZINC000417565424 389832092 /nfs/dbraw/zinc/83/20/92/389832092.db2.gz KTRZOOITYDLPHB-SNVBAGLBSA-N 0 2 253.283 0.348 20 30 CCEDLN N#Cc1nc(NC(=O)CCOCC2CC2)[nH]c1C#N ZINC000531430855 390878368 /nfs/dbraw/zinc/87/83/68/390878368.db2.gz FQHBKGKIKMKHCB-UHFFFAOYSA-N 0 2 259.269 0.908 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccn3c(=O)[nH]nc23)c1C#N ZINC000357261611 144075834 /nfs/dbraw/zinc/07/58/34/144075834.db2.gz RCBCSAYGOIFAEU-UHFFFAOYSA-N 0 2 283.251 0.012 20 30 CCEDLN N#CCC1(O)CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC000354859722 227176912 /nfs/dbraw/zinc/17/69/12/227176912.db2.gz ZVMCUHKWHAKIFI-UHFFFAOYSA-N 0 2 277.236 0.401 20 30 CCEDLN C#CCN(CC#N)CC(=O)NOCc1ccccc1 ZINC000281309521 263068117 /nfs/dbraw/zinc/06/81/17/263068117.db2.gz IIEZJXCXYTUGSM-UHFFFAOYSA-N 0 2 257.293 0.693 20 30 CCEDLN N#CCC1(O)CN(C(=O)C2=NN(c3ccccc3)CC2=O)C1 ZINC000356558416 266137811 /nfs/dbraw/zinc/13/78/11/266137811.db2.gz UOQSZSGVPWAPSR-UHFFFAOYSA-N 0 2 298.302 0.678 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000356830106 266182830 /nfs/dbraw/zinc/18/28/30/266182830.db2.gz GHXIGKHBFNUJJB-MRVPVSSYSA-N 0 2 252.226 0.577 20 30 CCEDLN N#C[C@H]1COCCN1Cc1nc(=O)c2sccc2[nH]1 ZINC000174849111 329164046 /nfs/dbraw/zinc/16/40/46/329164046.db2.gz FTMGLIWNBQRVEN-QMMMGPOBSA-N 0 2 276.321 0.709 20 30 CCEDLN C=CCC[C@@H](CO)NC(=O)N=c1cc(C)c(C)n[nH]1 ZINC000454805755 331153991 /nfs/dbraw/zinc/15/39/91/331153991.db2.gz PZAJMSLEIMBGTA-NSHDSACASA-N 0 2 264.329 0.964 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+]2C[C@H](C)CC[C@@H]2C)CC1 ZINC000490761056 332113217 /nfs/dbraw/zinc/11/32/17/332113217.db2.gz RGEVQHDNBVTWDZ-CABCVRRESA-N 0 2 277.412 0.884 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2CC[C@](C)(CC)C2)CC1 ZINC000490830888 332118472 /nfs/dbraw/zinc/11/84/72/332118472.db2.gz NMEYDKKINGTNAG-INIZCTEOSA-N 0 2 277.412 0.886 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000491632720 332254662 /nfs/dbraw/zinc/25/46/62/332254662.db2.gz SHZUVHSKVPUQLI-NSHDSACASA-N 0 2 272.308 0.642 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000491655719 332267784 /nfs/dbraw/zinc/26/77/84/332267784.db2.gz HFIFUGQXICJWSR-LBPRGKRZSA-N 0 2 299.286 0.504 20 30 CCEDLN C#C[C@@H](C)N(C)C(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000491752671 332328308 /nfs/dbraw/zinc/32/83/08/332328308.db2.gz YZTAFSMVBXLRMU-MRVPVSSYSA-N 0 2 294.380 0.676 20 30 CCEDLN C#CCONC(=O)CNC(=O)OCc1ccccc1 ZINC000496810897 332560995 /nfs/dbraw/zinc/56/09/95/332560995.db2.gz RXVORWSSHCOPBZ-UHFFFAOYSA-N 0 2 262.265 0.594 20 30 CCEDLN N#CCCCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000505519864 332742779 /nfs/dbraw/zinc/74/27/79/332742779.db2.gz MSRIVEITJXYXMQ-UHFFFAOYSA-N 0 2 287.279 0.860 20 30 CCEDLN C=CCn1c([C@H]2COCCO2)n[n-]c1=[NH+]c1cnn(C)c1 ZINC000577285209 335335683 /nfs/dbraw/zinc/33/56/83/335335683.db2.gz JYADEAIXDNOZFW-LLVKDONJSA-N 0 2 290.327 0.451 20 30 CCEDLN C[C@@H]1C[C@]1(C#N)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000579235044 335725003 /nfs/dbraw/zinc/72/50/03/335725003.db2.gz VSKNLCWLBNDREB-JRKPZEMJSA-N 0 2 275.312 0.766 20 30 CCEDLN N#Cc1ccccc1OCC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000358351526 534819021 /nfs/dbraw/zinc/81/90/21/534819021.db2.gz FXYHLJRMSQRVRA-UHFFFAOYSA-N 0 2 273.252 0.077 20 30 CCEDLN C=CCCCCNC(=O)N=c1ncn(CC(=O)N(C)C)[nH]1 ZINC000352578192 527155067 /nfs/dbraw/zinc/15/50/67/527155067.db2.gz XKRICYUBNJENKH-UHFFFAOYSA-N 0 2 294.359 0.266 20 30 CCEDLN C[N@H+](CC(=O)[O-])[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000737988293 581133574 /nfs/dbraw/zinc/13/35/74/581133574.db2.gz JGRTZDZVKNWFLC-GFCCVEGCSA-N 0 2 273.292 0.680 20 30 CCEDLN C[N@@H+](CC(=O)[O-])[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000737988293 581133576 /nfs/dbraw/zinc/13/35/76/581133576.db2.gz JGRTZDZVKNWFLC-GFCCVEGCSA-N 0 2 273.292 0.680 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738494325 581361660 /nfs/dbraw/zinc/36/16/60/581361660.db2.gz AJZIAMBQPVAUSZ-VHSXEESVSA-N 0 2 298.343 0.071 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738494325 581361662 /nfs/dbraw/zinc/36/16/62/581361662.db2.gz AJZIAMBQPVAUSZ-VHSXEESVSA-N 0 2 298.343 0.071 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[N@H+]2CCC[C@@H]2C(=O)[O-])cc1 ZINC000739118708 581508027 /nfs/dbraw/zinc/50/80/27/581508027.db2.gz WBIGIYMEISLYJS-CYBMUJFWSA-N 0 2 287.319 0.723 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])cc1 ZINC000739118708 581508031 /nfs/dbraw/zinc/50/80/31/581508031.db2.gz WBIGIYMEISLYJS-CYBMUJFWSA-N 0 2 287.319 0.723 20 30 CCEDLN N#Cc1ccc(NC(=O)C[N@H+]2CC[C@@H](NC(=O)[O-])C2)cc1 ZINC000740314888 581664601 /nfs/dbraw/zinc/66/46/01/581664601.db2.gz DFFMNAZQYJMNAC-GFCCVEGCSA-N 0 2 288.307 0.839 20 30 CCEDLN N#Cc1ccc(NC(=O)C[N@@H+]2CC[C@@H](NC(=O)[O-])C2)cc1 ZINC000740314888 581664604 /nfs/dbraw/zinc/66/46/04/581664604.db2.gz DFFMNAZQYJMNAC-GFCCVEGCSA-N 0 2 288.307 0.839 20 30 CCEDLN N#Cc1cccc(NC(=O)C[N@H+]2CC[C@@H](NC(=O)[O-])C2)c1 ZINC000740323712 581665729 /nfs/dbraw/zinc/66/57/29/581665729.db2.gz TVPTXZPXQCEMNC-GFCCVEGCSA-N 0 2 288.307 0.839 20 30 CCEDLN N#Cc1cccc(NC(=O)C[N@@H+]2CC[C@@H](NC(=O)[O-])C2)c1 ZINC000740323712 581665746 /nfs/dbraw/zinc/66/57/46/581665746.db2.gz TVPTXZPXQCEMNC-GFCCVEGCSA-N 0 2 288.307 0.839 20 30 CCEDLN C=CC/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC000730816358 581738461 /nfs/dbraw/zinc/73/84/61/581738461.db2.gz RVVKWQIOCHDUKC-MRVPVSSYSA-N 0 2 291.336 0.579 20 30 CCEDLN C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cnccn2)S1 ZINC000730816358 581738465 /nfs/dbraw/zinc/73/84/65/581738465.db2.gz RVVKWQIOCHDUKC-MRVPVSSYSA-N 0 2 291.336 0.579 20 30 CCEDLN N#CC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCCCC1 ZINC000742603547 581787240 /nfs/dbraw/zinc/78/72/40/581787240.db2.gz APBVTPCJTBLVKW-QMMMGPOBSA-N 0 2 280.353 0.886 20 30 CCEDLN N#CC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCCCC1 ZINC000742603546 581787720 /nfs/dbraw/zinc/78/77/20/581787720.db2.gz APBVTPCJTBLVKW-MRVPVSSYSA-N 0 2 280.353 0.886 20 30 CCEDLN CN(CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C)C(=O)C1CC1 ZINC000759460332 581799804 /nfs/dbraw/zinc/79/98/04/581799804.db2.gz ZBKASSURJRHLJJ-SNVBAGLBSA-N 0 2 288.307 0.180 20 30 CCEDLN C[C@H](C#N)CNC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000760313666 581854307 /nfs/dbraw/zinc/85/43/07/581854307.db2.gz BUNMMNMLVWQSDM-ZCFIWIBFSA-N 0 2 265.235 0.719 20 30 CCEDLN O=[N+]([O-])c1ccc(C=NN[C@H]2CCS(=O)(=O)C2)cc1O ZINC000748134973 581963335 /nfs/dbraw/zinc/96/33/35/581963335.db2.gz ZXVBNDKOVPIDBQ-VIFPVBQESA-N 0 2 299.308 0.411 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-])C1CC1 ZINC000737560038 581979642 /nfs/dbraw/zinc/97/96/42/581979642.db2.gz PPTTXVGHIDUILG-BXUZGUMPSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-])C1CC1 ZINC000737560038 581979643 /nfs/dbraw/zinc/97/96/43/581979643.db2.gz PPTTXVGHIDUILG-BXUZGUMPSA-N 0 2 279.340 0.734 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000737606864 581990459 /nfs/dbraw/zinc/99/04/59/581990459.db2.gz BZYQUDDMGZKJKN-SMDDNHRTSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000737606864 581990461 /nfs/dbraw/zinc/99/04/61/581990461.db2.gz BZYQUDDMGZKJKN-SMDDNHRTSA-N 0 2 281.356 0.980 20 30 CCEDLN N#Cc1ccsc1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774936753 582003509 /nfs/dbraw/zinc/00/35/09/582003509.db2.gz YSHKITGYPYTOGO-UHFFFAOYSA-N 0 2 250.239 0.800 20 30 CCEDLN CC(C)S(=O)(=O)NN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000749748100 582021124 /nfs/dbraw/zinc/02/11/24/582021124.db2.gz WQTBBURVHGLQPV-UHFFFAOYSA-N 0 2 287.297 0.962 20 30 CCEDLN C#CCN(C(=O)C[C@@H]1SC(=N)NC1=O)C1CC1 ZINC000764449780 582047275 /nfs/dbraw/zinc/04/72/75/582047275.db2.gz UUOZPYSDWVWDJP-QMMMGPOBSA-N 0 2 251.311 0.167 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)Nc1cccc(C#N)c1 ZINC000054070824 597472603 /nfs/dbraw/zinc/47/26/03/597472603.db2.gz FAFHUDWBTLPQKQ-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)Nc1cccc(C#N)c1 ZINC000054070824 597472605 /nfs/dbraw/zinc/47/26/05/597472605.db2.gz FAFHUDWBTLPQKQ-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN C#CCONC(=O)Cc1cnn(-c2ccccc2)n1 ZINC000812786271 612992297 /nfs/dbraw/zinc/99/22/97/612992297.db2.gz GNWWHLBZFXXDDO-UHFFFAOYSA-N 0 2 256.265 0.491 20 30 CCEDLN N#CC1(NC(=O)C[N@@H+](CC(=O)[O-])C2CC2)CCCCC1 ZINC000833064509 601463852 /nfs/dbraw/zinc/46/38/52/601463852.db2.gz KGHKUWJECLLIAQ-UHFFFAOYSA-N 0 2 279.340 0.878 20 30 CCEDLN N#CC1(NC(=O)C[N@H+](CC(=O)[O-])C2CC2)CCCCC1 ZINC000833064509 601463853 /nfs/dbraw/zinc/46/38/53/601463853.db2.gz KGHKUWJECLLIAQ-UHFFFAOYSA-N 0 2 279.340 0.878 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@H](O)Cc1ccccc1 ZINC000833965572 605673885 /nfs/dbraw/zinc/67/38/85/605673885.db2.gz BWWGJMRULBZMKJ-MGPQQGTHSA-N 0 2 289.335 0.682 20 30 CCEDLN Cc1cc(C)n(N=Cc2cc[nH]n2)c(=O)c1-c1nn[nH]n1 ZINC000826266049 607885342 /nfs/dbraw/zinc/88/53/42/607885342.db2.gz ZXSBWOPPRSVITD-UHFFFAOYSA-N 0 2 284.283 0.251 20 30 CCEDLN CS(C)(=O)=NS(=O)(=O)NC1(C#N)CCCCC1 ZINC000820802240 617197481 /nfs/dbraw/zinc/19/74/81/617197481.db2.gz JHVFIFLAHSENMV-UHFFFAOYSA-N 0 2 279.387 0.775 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910047975 613040868 /nfs/dbraw/zinc/04/08/68/613040868.db2.gz BDLPAZMXWUYBHP-MWLCHTKSSA-N 0 2 261.281 0.038 20 30 CCEDLN C#C[C@@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C1CCOCC1 ZINC000856111202 613092692 /nfs/dbraw/zinc/09/26/92/613092692.db2.gz OAGFHCUELRRTQH-ZJUUUORDSA-N 0 2 295.364 0.087 20 30 CCEDLN C#Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)cn1 ZINC000843874796 613168000 /nfs/dbraw/zinc/16/80/00/613168000.db2.gz HXPSNNPBABRCPE-UHFFFAOYSA-N 0 2 297.318 0.906 20 30 CCEDLN C=C(C)C(C)(C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000949627391 613241234 /nfs/dbraw/zinc/24/12/34/613241234.db2.gz CSTRLROJFKFHLX-UHFFFAOYSA-N 0 2 293.371 0.757 20 30 CCEDLN C=C(C)CO[N-]C(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000824028682 613353851 /nfs/dbraw/zinc/35/38/51/613353851.db2.gz PEJWJXBICQDDRD-OLZOCXBDSA-N 0 2 284.356 0.490 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910286010 613356072 /nfs/dbraw/zinc/35/60/72/613356072.db2.gz DUULVOUEDYRFIU-WDEREUQCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910286008 613359046 /nfs/dbraw/zinc/35/90/46/613359046.db2.gz DUULVOUEDYRFIU-QWRGUYRKSA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(Cl)C[C@@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000908753643 613388574 /nfs/dbraw/zinc/38/85/74/613388574.db2.gz KFJVRUUUMKCSSM-SECBINFHSA-N 0 2 286.719 0.778 20 30 CCEDLN C=CCCONC(=O)CSc1nnc(CCC)n1N ZINC000856036192 613576586 /nfs/dbraw/zinc/57/65/86/613576586.db2.gz VGIMHKVWXXPWAH-UHFFFAOYSA-N 0 2 285.373 0.660 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC000909713017 613585237 /nfs/dbraw/zinc/58/52/37/613585237.db2.gz CWBGUKQIEIPBDG-GHMZBOCLSA-N 0 2 286.397 0.959 20 30 CCEDLN C=CCN(C(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(C)(C)C ZINC000857650683 613605307 /nfs/dbraw/zinc/60/53/07/613605307.db2.gz CMEFFDZYESZTOT-UHFFFAOYSA-N 0 2 289.339 0.884 20 30 CCEDLN C=CCN(CC(=O)[O-])c1cc(N2CCOCC2)nc[nH+]1 ZINC000910401864 613644370 /nfs/dbraw/zinc/64/43/70/613644370.db2.gz JRTDEOXHKSOJHY-UHFFFAOYSA-N 0 2 278.312 0.390 20 30 CCEDLN C=CCN(CC(=O)[O-])c1cc(N2CCOCC2)[nH+]cn1 ZINC000910401864 613644372 /nfs/dbraw/zinc/64/43/72/613644372.db2.gz JRTDEOXHKSOJHY-UHFFFAOYSA-N 0 2 278.312 0.390 20 30 CCEDLN C=CC[N@@H+](CN1C[C@H]2CN(C(=O)[O-])CCN2C1=O)C1CC1 ZINC000833788034 613651345 /nfs/dbraw/zinc/65/13/45/613651345.db2.gz LMAKGFGFCUTDGB-GFCCVEGCSA-N 0 2 294.355 0.694 20 30 CCEDLN C=CC[N@H+](CN1C[C@H]2CN(C(=O)[O-])CCN2C1=O)C1CC1 ZINC000833788034 613651346 /nfs/dbraw/zinc/65/13/46/613651346.db2.gz LMAKGFGFCUTDGB-GFCCVEGCSA-N 0 2 294.355 0.694 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909767132 613881905 /nfs/dbraw/zinc/88/19/05/613881905.db2.gz MNVACEHMRSVDNM-CMPLNLGQSA-N 0 2 293.323 0.218 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000820211778 614655901 /nfs/dbraw/zinc/65/59/01/614655901.db2.gz HFAZCZDOCHSNDS-CQSZACIVSA-N 0 2 297.355 0.218 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000820211778 614655903 /nfs/dbraw/zinc/65/59/03/614655903.db2.gz HFAZCZDOCHSNDS-CQSZACIVSA-N 0 2 297.355 0.218 20 30 CCEDLN CCOCCO[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122760203 615294764 /nfs/dbraw/zinc/29/47/64/615294764.db2.gz BSJYGODIJMMVHR-MNOVXSKESA-N 0 2 293.323 0.753 20 30 CCEDLN CC[C@@H](O)CNN=Cc1cc([N+](=O)[O-])ccc1O ZINC000811657179 615542318 /nfs/dbraw/zinc/54/23/18/615542318.db2.gz HGIOHJSQAURDOP-SNVBAGLBSA-N 0 2 253.258 0.995 20 30 CCEDLN CCn1ncn(NC(=O)c2cc(C#N)cs2)c1=O ZINC000816736397 615732825 /nfs/dbraw/zinc/73/28/25/615732825.db2.gz UXBNIKDMNHSODO-UHFFFAOYSA-N 0 2 263.282 0.382 20 30 CCEDLN Cc1[nH+]c[nH]c1CC(=O)NCC#C[C@H]1CCCCO1 ZINC000891124005 624732367 /nfs/dbraw/zinc/73/23/67/624732367.db2.gz ZWYALXHLLPHJBW-GFCCVEGCSA-N 0 2 261.325 0.949 20 30 CCEDLN COc1nc2sccn2c1C=[NH+][N-]c1nc[nH]n1 ZINC000807996531 640843872 /nfs/dbraw/zinc/84/38/72/640843872.db2.gz XNJZFAANDJRCNE-UHFFFAOYSA-N 0 2 263.286 0.969 20 30 CCEDLN Cn1cc(C=NNc2ncnc3c2cnn3C)c(=O)[nH]1 ZINC000814219341 641059884 /nfs/dbraw/zinc/05/98/84/641059884.db2.gz WRGISBQWALKGFR-UHFFFAOYSA-N 0 2 272.272 0.248 20 30 CCEDLN O=C1NC(=O)C(=NNCc2cccc3cccnc32)C(=O)N1 ZINC000814218987 641060100 /nfs/dbraw/zinc/06/01/00/641060100.db2.gz TXDJLVKWPRUXQR-UHFFFAOYSA-N 0 2 297.274 0.046 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCc1ccncc1 ZINC001122727504 799290578 /nfs/dbraw/zinc/29/05/78/799290578.db2.gz MKCCSHZJPPFOHB-LBPRGKRZSA-N 0 2 298.302 0.923 20 30 CCEDLN CN(CC#N)C[C@@H](O)CN(C)C(=O)C(F)C(F)(F)F ZINC001278859741 808347732 /nfs/dbraw/zinc/34/77/32/808347732.db2.gz HFJUVSLVDOJHDS-SFYZADRCSA-N 0 2 285.241 0.161 20 30 CCEDLN CN(CC#N)C[C@@H](O)CN(C)C(=O)[C@H](F)C(F)(F)F ZINC001278859741 808347740 /nfs/dbraw/zinc/34/77/40/808347740.db2.gz HFJUVSLVDOJHDS-SFYZADRCSA-N 0 2 285.241 0.161 20 30 CCEDLN C=CCCCC(=O)N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001208452623 803515227 /nfs/dbraw/zinc/51/52/27/803515227.db2.gz UZFUDFHJLCIESY-GHMZBOCLSA-N 0 2 293.371 0.803 20 30 CCEDLN C=CCCCC(=O)N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001208452623 803515232 /nfs/dbraw/zinc/51/52/32/803515232.db2.gz UZFUDFHJLCIESY-GHMZBOCLSA-N 0 2 293.371 0.803 20 30 CCEDLN C[N@H+]1C[C@H]2C[C@@H](C1)N2C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001272093102 814972941 /nfs/dbraw/zinc/97/29/41/814972941.db2.gz DEMGOYUAIFEPQF-BETUJISGSA-N 0 2 259.329 0.951 20 30 CCEDLN C[N@@H+]1C[C@H]2C[C@@H](C1)N2C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001272093102 814972945 /nfs/dbraw/zinc/97/29/45/814972945.db2.gz DEMGOYUAIFEPQF-BETUJISGSA-N 0 2 259.329 0.951 20 30 CCEDLN N#C[C@@H]1CC[C@@H](Oc2[nH]c(=O)nc3c(=O)[nH]c(=O)[nH]c32)C1 ZINC001226885578 805290886 /nfs/dbraw/zinc/29/08/86/805290886.db2.gz AASWWBAHMCXFOT-PHDIDXHHSA-N 0 2 289.251 0.608 20 30 CCEDLN CC[C@H](C#CC(=O)OC)Oc1[nH]c(=O)nc2nccnc21 ZINC001226988980 805302964 /nfs/dbraw/zinc/30/29/64/805302964.db2.gz CTMOTIMQCBDJCF-MRVPVSSYSA-N 0 2 288.263 0.459 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1ccc(C#N)c(OC)c1 ZINC001259026161 808723754 /nfs/dbraw/zinc/72/37/54/808723754.db2.gz KPNUBYXOZGUFNP-UHFFFAOYSA-N 0 2 284.293 0.482 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001261843350 809106015 /nfs/dbraw/zinc/10/60/15/809106015.db2.gz DEFSCHXATSNQKM-SCZZXKLOSA-N 0 2 251.286 0.734 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001261843350 809106020 /nfs/dbraw/zinc/10/60/20/809106020.db2.gz DEFSCHXATSNQKM-SCZZXKLOSA-N 0 2 251.286 0.734 20 30 CCEDLN CCn1ccnc1[C@@H](C#N)C(=O)[C@]1(CC)CCNC1=O ZINC001263616397 809541030 /nfs/dbraw/zinc/54/10/30/809541030.db2.gz VXERLIFQDOKBDV-HZMBPMFUSA-N 0 2 274.324 0.996 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CC[C@H]3C[C@H]3C2)c(C#N)c1=O ZINC001120857646 816245748 /nfs/dbraw/zinc/24/57/48/816245748.db2.gz JJWFCFWFIPHLER-XHNCKOQMSA-N 0 2 260.297 0.546 20 30 CCEDLN C#CCC[NH+]1CC(CNC(=O)[C@H]2CCCc3[nH+]c[nH]c32)C1 ZINC001031967930 817505075 /nfs/dbraw/zinc/50/50/75/817505075.db2.gz IHMIMVQEACBKPK-ZDUSSCGKSA-N 0 2 286.379 0.901 20 30 CCEDLN C=C(C)CC[N@H+]1CCO[C@H](CNC(=O)c2cn[nH]n2)C1 ZINC001035429234 819513556 /nfs/dbraw/zinc/51/35/56/819513556.db2.gz FNZHDXHKYUHUTF-LLVKDONJSA-N 0 2 279.344 0.202 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1ccc(C(=O)OC)nc1C#N ZINC001170369984 837315603 /nfs/dbraw/zinc/31/56/03/837315603.db2.gz UBCYUDXMZYOCFN-LLVKDONJSA-N 0 2 288.263 0.607 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nc(OC)ccc1C#N ZINC001170370174 837316742 /nfs/dbraw/zinc/31/67/42/837316742.db2.gz BWIUCUBUHBGFLQ-VIFPVBQESA-N 0 2 260.253 0.829 20 30 CCEDLN N#CNC(=NC(=O)c1cc(O)c(O)c(O)c1)c1ccncc1 ZINC001148589544 840852859 /nfs/dbraw/zinc/85/28/59/840852859.db2.gz AYWYPLPHNLBUDL-UHFFFAOYSA-N 0 2 298.258 0.856 20 30 CCEDLN COC(=O)[C@H](CS)NC(=O)c1cc(F)c(O)cc1F ZINC001192876030 845920651 /nfs/dbraw/zinc/92/06/51/845920651.db2.gz IITDLBOQUYLOJF-QMMMGPOBSA-N 0 2 291.275 0.872 20 30 CCEDLN C#Cc1cccnc1NS(=O)(=O)C[C@@H]1CCCO1 ZINC001193205661 846018637 /nfs/dbraw/zinc/01/86/37/846018637.db2.gz LFIUMWZTHZPVQP-NSHDSACASA-N 0 2 266.322 0.984 20 30 CCEDLN C#Cc1cnc(NS(=O)(=O)C[C@H]2CCCO2)c(C#C)n1 ZINC001193208331 846020557 /nfs/dbraw/zinc/02/05/57/846020557.db2.gz UZRPGIJKZJFEJJ-LLVKDONJSA-N 0 2 291.332 0.360 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2c[nH]nc2C#N)[nH]n1 ZINC001194282418 846262668 /nfs/dbraw/zinc/26/26/68/846262668.db2.gz HYAKGTSDIUZUSM-UHFFFAOYSA-N 0 2 260.213 0.043 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2c[nH]nc2C#N)n[nH]1 ZINC001194282418 846262677 /nfs/dbraw/zinc/26/26/77/846262677.db2.gz HYAKGTSDIUZUSM-UHFFFAOYSA-N 0 2 260.213 0.043 20 30 CCEDLN C=CC[NH+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@H]1C[N@H+](CC)CCO1)C2 ZINC001098445967 854868325 /nfs/dbraw/zinc/86/83/25/854868325.db2.gz YZFWHLXNJHYTOX-APIJFGDWSA-N 0 2 293.411 0.615 20 30 CCEDLN C=C(C)C[N@H+]1CC[C@@H](NC(=O)CCc2[nH]cc[nH+]2)[C@H](O)C1 ZINC001099804004 854998405 /nfs/dbraw/zinc/99/84/05/854998405.db2.gz GNQFRKDORZKBSJ-CHWSQXEVSA-N 0 2 292.383 0.470 20 30 CCEDLN C[C@@]1(NC(=O)C(F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616153 912939565 /nfs/dbraw/zinc/93/95/65/912939565.db2.gz SPWLTUXRLSXDKN-VXNVDRBHSA-N 0 2 267.226 0.991 20 30 CCEDLN C[C@@]1(NC(=O)[C@@H](F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616153 912939584 /nfs/dbraw/zinc/93/95/84/912939584.db2.gz SPWLTUXRLSXDKN-VXNVDRBHSA-N 0 2 267.226 0.991 20 30 CCEDLN COc1cc(F)ncc1NS(=O)(=O)[C@H](C)C#N ZINC001193110749 900034217 /nfs/dbraw/zinc/03/42/17/900034217.db2.gz BSZOSUUUPMQVDO-ZCFIWIBFSA-N 0 2 259.262 0.883 20 30 CCEDLN COCC#CC[N@@H+](C)CCCNC(=O)c1n[nH]c(C)c1[O-] ZINC001490179865 900560366 /nfs/dbraw/zinc/56/03/66/900560366.db2.gz ZJPWCWHFUBNRRO-UHFFFAOYSA-N 0 2 294.355 0.125 20 30 CCEDLN C#CC[N@H+]1CCCC[C@@H]1CNC(=O)Cc1n[nH]c(C)n1 ZINC001491206796 903445647 /nfs/dbraw/zinc/44/56/47/903445647.db2.gz SKECKCNJTXXNOF-GFCCVEGCSA-N 0 2 275.356 0.260 20 30 CCEDLN C[C@H](CCCNC(=O)c1[nH]ncc1F)NC(=O)[C@@H](C)C#N ZINC001280864180 904162568 /nfs/dbraw/zinc/16/25/68/904162568.db2.gz JPJIGFKWYVRMJD-DTWKUNHWSA-N 0 2 295.318 0.723 20 30 CCEDLN C=CC(C)(C)C(=O)NC[C@@H](C)[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282443164 904478490 /nfs/dbraw/zinc/47/84/90/904478490.db2.gz FNNHFKCFPQJKTG-SECBINFHSA-N 0 2 281.360 0.659 20 30 CCEDLN C=CC(C)(C)C(=O)NC[C@@H](C)[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282443164 904478495 /nfs/dbraw/zinc/47/84/95/904478495.db2.gz FNNHFKCFPQJKTG-SECBINFHSA-N 0 2 281.360 0.659 20 30 CCEDLN CC[C@@H]1CC[C@@H](C)N1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339648757 921785978 /nfs/dbraw/zinc/78/59/78/921785978.db2.gz KMPOEPVQSDNDBF-RKDXNWHRSA-N 0 2 262.313 0.713 20 30 CCEDLN COCCOCc1cc(C#N)ccc1NCC(=O)NOC ZINC001334317232 919493569 /nfs/dbraw/zinc/49/35/69/919493569.db2.gz CJWWZLLWWYJIOK-UHFFFAOYSA-N 0 2 293.323 0.811 20 30 CCEDLN Cn1c(=O)[nH]c(N2C[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C2)c(C#N)c1=O ZINC001339840762 921846893 /nfs/dbraw/zinc/84/68/93/921846893.db2.gz MZJUDGSDHJXWNC-HDINQQKLSA-N 0 2 298.346 0.594 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCC(=O)C1 ZINC001343385173 923293971 /nfs/dbraw/zinc/29/39/71/923293971.db2.gz JPELQDHPZJOTOU-WCBMZHEXSA-N 0 2 259.265 0.681 20 30 CCEDLN Cn1c(=O)[nH]c(NC2C(C)(C)C2(C)C)c(C#N)c1=O ZINC001348021746 924579725 /nfs/dbraw/zinc/57/97/25/924579725.db2.gz VJVAUYWYQRUTBM-UHFFFAOYSA-N 0 2 262.313 0.792 20 30 CCEDLN Cn1c(=O)[nH]c(NCC#C[Si](C)(C)C)c(C#N)c1=O ZINC001348272363 924634203 /nfs/dbraw/zinc/63/42/03/924634203.db2.gz ZHKGXWHZQPQKMH-UHFFFAOYSA-N 0 2 276.372 0.238 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C)C(=O)[O-] ZINC001350768052 925275152 /nfs/dbraw/zinc/27/51/52/925275152.db2.gz IZLPFZNRLDSAQC-OPRDCNLKSA-N 0 2 263.297 0.669 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)c2csc(C(=O)[O-])n2)CC1 ZINC001354073513 926008430 /nfs/dbraw/zinc/00/84/30/926008430.db2.gz NPMLWLHMRBPXGB-UHFFFAOYSA-N 0 2 293.348 0.622 20 30 CCEDLN C#CCN(CC#C)c1nnc(-c2c[nH]n(CC)c2=O)n1C ZINC001355718578 926305783 /nfs/dbraw/zinc/30/57/83/926305783.db2.gz OEDZGZRLBPANTE-UHFFFAOYSA-N 0 2 284.323 0.477 20 30 CCEDLN N#C[C@@]1(C(=O)NCc2n[nH]c(=O)[nH]2)CC2CCC1CC2 ZINC001362066523 927579164 /nfs/dbraw/zinc/57/91/64/927579164.db2.gz WUNJNNSFJKAAGQ-RPTIHFLNSA-N 0 2 275.312 0.847 20 30 CCEDLN C[C@@H](NC(=O)c1ccc(C#N)n1C)c1nn(C)cc1O ZINC001363657721 929460076 /nfs/dbraw/zinc/46/00/76/929460076.db2.gz CDLQGTCPJJMWHL-MRVPVSSYSA-N 0 2 273.296 0.827 20 30 CCEDLN Cn1c(=O)[nH]c(Nc2cnn(C(F)F)c2)c(C#N)c1=O ZINC001363730432 929527240 /nfs/dbraw/zinc/52/72/40/929527240.db2.gz JEMRCGSQHZEGPO-UHFFFAOYSA-N 0 2 282.210 0.280 20 30 CCEDLN Cn1c(=O)[nH]c(NCC=C(Cl)Cl)c(C#N)c1=O ZINC001363747710 929542475 /nfs/dbraw/zinc/54/24/75/929542475.db2.gz DJOUDRMZECZQHS-UHFFFAOYSA-N 0 2 275.095 0.676 20 30 CCEDLN C#CC[N@@H+](CCOc1ccccc1[N+](=O)[O-])CC(=O)[O-] ZINC001602701046 971325413 /nfs/dbraw/zinc/32/54/13/971325413.db2.gz TWBZGRYPICLKTR-UHFFFAOYSA-N 0 2 278.264 0.993 20 30 CCEDLN C#CC[N@H+](CCOc1ccccc1[N+](=O)[O-])CC(=O)[O-] ZINC001602701046 971325421 /nfs/dbraw/zinc/32/54/21/971325421.db2.gz TWBZGRYPICLKTR-UHFFFAOYSA-N 0 2 278.264 0.993 20 30 CCEDLN C[N@H+](CC#CCN1C(=O)c2ccccc2C1=O)CC(=O)[O-] ZINC001593717202 954233397 /nfs/dbraw/zinc/23/33/97/954233397.db2.gz YYLZURXDLVDBNA-UHFFFAOYSA-N 0 2 286.287 0.302 20 30 CCEDLN C[N@@H+](CC#CCN1C(=O)c2ccccc2C1=O)CC(=O)[O-] ZINC001593717202 954233405 /nfs/dbraw/zinc/23/34/05/954233405.db2.gz YYLZURXDLVDBNA-UHFFFAOYSA-N 0 2 286.287 0.302 20 30 CCEDLN CC(=O)NCC[N@H+](Cc1ccncc1C#N)[C@H](C)C(=O)[O-] ZINC001588514972 958790625 /nfs/dbraw/zinc/79/06/25/958790625.db2.gz QGMYJJMORGQNRC-SNVBAGLBSA-N 0 2 290.323 0.364 20 30 CCEDLN CC(=O)NCC[N@@H+](Cc1ccncc1C#N)[C@H](C)C(=O)[O-] ZINC001588514972 958790648 /nfs/dbraw/zinc/79/06/48/958790648.db2.gz QGMYJJMORGQNRC-SNVBAGLBSA-N 0 2 290.323 0.364 20 30 CCEDLN C[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1CC(=O)NC1(C#N)CCC1 ZINC001594219456 959357600 /nfs/dbraw/zinc/35/76/00/959357600.db2.gz WNLHOTPTBORYCY-NXEZZACHSA-N 0 2 265.313 0.486 20 30 CCEDLN C[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1CC(=O)NC1(C#N)CCC1 ZINC001594219456 959357612 /nfs/dbraw/zinc/35/76/12/959357612.db2.gz WNLHOTPTBORYCY-NXEZZACHSA-N 0 2 265.313 0.486 20 30 CCEDLN C#CCC(C)(C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588383592 983382523 /nfs/dbraw/zinc/38/25/23/983382523.db2.gz FGYZULQDCINOOZ-SNVBAGLBSA-N 0 2 263.297 0.571 20 30 CCEDLN C#CCC(C)(C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588383592 983382530 /nfs/dbraw/zinc/38/25/30/983382530.db2.gz FGYZULQDCINOOZ-SNVBAGLBSA-N 0 2 263.297 0.571 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(C)c(C)c1 ZINC001588483593 983521534 /nfs/dbraw/zinc/52/15/34/983521534.db2.gz CFHPPIGDYVMCSP-AWEZNQCLSA-N 0 2 274.320 0.768 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@@H](O)[C@H]1C(=O)[O-] ZINC001588563366 983645115 /nfs/dbraw/zinc/64/51/15/983645115.db2.gz RUYDCSKHDAAHDS-YPMHNXCESA-N 0 2 284.356 0.321 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CCC[C@@H](O)[C@H]1C(=O)[O-] ZINC001588563366 983645117 /nfs/dbraw/zinc/64/51/17/983645117.db2.gz RUYDCSKHDAAHDS-YPMHNXCESA-N 0 2 284.356 0.321 20 30 CCEDLN COC(=O)[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCO[C@H](C)C#N ZINC001598779012 995962379 /nfs/dbraw/zinc/96/23/79/995962379.db2.gz PULQNBLEIJNKNU-VWYCJHECSA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1CC[C@H](C(=O)[O-])C[N@H+]1CCO[C@H](C)C#N ZINC001598779012 995962383 /nfs/dbraw/zinc/96/23/83/995962383.db2.gz PULQNBLEIJNKNU-VWYCJHECSA-N 0 2 284.312 0.253 20 30 CCEDLN CC1(C(N)=O)C[NH+]([C@H](C(=O)[O-])c2ccc(C#N)cc2)C1 ZINC001593815342 996549239 /nfs/dbraw/zinc/54/92/39/996549239.db2.gz IZXPTAFIUJGIEN-NSHDSACASA-N 0 2 273.292 0.491 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)C1(CF)CCOCC1 ZINC000601637856 362336292 /nfs/dbraw/zinc/33/62/92/362336292.db2.gz YEHVPTABOLCMNP-UHFFFAOYSA-N 0 2 252.249 0.408 20 30 CCEDLN C[C@H](Cc1cnn(C)c1)C(=O)N=c1[nH][nH]cc1C#N ZINC000601636706 362334666 /nfs/dbraw/zinc/33/46/66/362334666.db2.gz NSGVWTSDCJUDJY-MRVPVSSYSA-N 0 2 258.285 0.254 20 30 CCEDLN C=C[C@@](C)(O)CC(=O)N1C[C@H](C)[C@@](C)(C(=O)OC)C1 ZINC000601711450 362360906 /nfs/dbraw/zinc/36/09/06/362360906.db2.gz NZIVVFDYGNTSKG-GDLCADMTSA-N 0 2 269.341 0.971 20 30 CCEDLN Cc1cc(=NC(=O)c2cnn(C)c2C#N)[nH]nc1C ZINC000361703345 232199569 /nfs/dbraw/zinc/19/95/69/232199569.db2.gz RKICZCGBGOHIHO-UHFFFAOYSA-N 0 2 256.269 0.373 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2nccn3ccnc23)c1C#N ZINC000344108154 137177588 /nfs/dbraw/zinc/17/75/88/137177588.db2.gz MJFVZLPUUQAKMU-UHFFFAOYSA-N 0 2 267.252 0.307 20 30 CCEDLN CC(C)(C)CC(=O)NCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000053799837 348533938 /nfs/dbraw/zinc/53/39/38/348533938.db2.gz YJNSJJREESYCLB-UHFFFAOYSA-N 0 2 288.311 0.644 20 30 CCEDLN CCn1nccc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000162036225 350734406 /nfs/dbraw/zinc/73/44/06/350734406.db2.gz NVERGNUEWDZGJG-UHFFFAOYSA-N 0 2 255.241 0.622 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2cncnc2)cc1C#N ZINC000336818169 355192097 /nfs/dbraw/zinc/19/20/97/355192097.db2.gz UJLOQIJEICZVOS-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN CC(=O)N1CCC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000355021131 356552080 /nfs/dbraw/zinc/55/20/80/356552080.db2.gz SBZJLYIQWNTDAQ-VIFPVBQESA-N 0 2 286.295 0.350 20 30 CCEDLN C[C@@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)n1cnc(C#N)n1 ZINC000359724911 356880189 /nfs/dbraw/zinc/88/01/89/356880189.db2.gz OJGYBUWGBXENQQ-ZETCQYMHSA-N 0 2 296.294 0.244 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1[C@@H]2CCCO[C@H]12 ZINC000377107726 357539189 /nfs/dbraw/zinc/53/91/89/357539189.db2.gz ZULXFTDUTCLEGM-XRNSZHNASA-N 0 2 272.308 0.944 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCCc3nn(C)cc32)c1C#N ZINC000377269259 357559756 /nfs/dbraw/zinc/55/97/56/357559756.db2.gz DZZMEKQFISNOTN-SECBINFHSA-N 0 2 284.323 0.804 20 30 CCEDLN C[C@@H]1C[C@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CO1 ZINC000408174572 357953777 /nfs/dbraw/zinc/95/37/77/357953777.db2.gz SDDUXYJLCGIVCZ-APPZFPTMSA-N 0 2 260.297 0.944 20 30 CCEDLN C#C[C@H](NC(=O)N=c1nc2n([nH]1)CCCC2)C(C)C ZINC000491338264 358293375 /nfs/dbraw/zinc/29/33/75/358293375.db2.gz HKIFCDANWJBXOH-JTQLQIEISA-N 0 2 261.329 0.816 20 30 CCEDLN CC#CCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000544580647 358548521 /nfs/dbraw/zinc/54/85/21/358548521.db2.gz CIYLHLIBQYOTCZ-UHFFFAOYSA-N 0 2 272.264 0.579 20 30 CCEDLN N#CCCC[NH+]1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000611072262 363655188 /nfs/dbraw/zinc/65/51/88/363655188.db2.gz NBWXHRACLGQJIT-CYBMUJFWSA-N 0 2 264.373 0.704 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1CCC(=O)NC1 ZINC000588770131 359336352 /nfs/dbraw/zinc/33/63/52/359336352.db2.gz YPWBZHGGYBIUCB-QMMMGPOBSA-N 0 2 273.296 0.045 20 30 CCEDLN CO[C@H](C)c1nc(Cn2c(=O)[nH]cc(C#N)c2=O)cs1 ZINC000592354427 359822946 /nfs/dbraw/zinc/82/29/46/359822946.db2.gz ZLTHDFZIOVDVKS-SSDOTTSWSA-N 0 2 292.320 0.620 20 30 CCEDLN N#Cc1cccc(S(=O)(=O)Nc2cc(C(N)=O)n[nH]2)c1 ZINC000611164897 363668205 /nfs/dbraw/zinc/66/82/05/363668205.db2.gz USNOKPNXMMOBHX-UHFFFAOYSA-N 0 2 291.292 0.181 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000592841140 359950100 /nfs/dbraw/zinc/95/01/00/359950100.db2.gz YGZVAKVKRAYWIL-ZDUSSCGKSA-N 0 2 291.263 0.791 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000592841131 359950454 /nfs/dbraw/zinc/95/04/54/359950454.db2.gz YGZVAKVKRAYWIL-CYBMUJFWSA-N 0 2 291.263 0.791 20 30 CCEDLN CC[C@@H](C#N)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000593688064 360136528 /nfs/dbraw/zinc/13/65/28/360136528.db2.gz HMYKLHKKNYPFJD-DTWKUNHWSA-N 0 2 263.301 0.766 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccn(C(F)F)n2)[nH]c1C#N ZINC000611442200 363717828 /nfs/dbraw/zinc/71/78/28/363717828.db2.gz NMBMRGAQJAVORG-UHFFFAOYSA-N 0 2 277.194 0.997 20 30 CCEDLN Cc1cc(N[C@@H]2C[C@@H](C(=O)[O-])C[C@H]2O)c(C#N)c[nH+]1 ZINC000595977570 360753357 /nfs/dbraw/zinc/75/33/57/360753357.db2.gz GYYCBTOIEUGQOK-GGZOMVNGSA-N 0 2 261.281 0.320 20 30 CCEDLN N#Cc1cnnc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000596227311 360844517 /nfs/dbraw/zinc/84/45/17/360844517.db2.gz VFPOGEZFYFIYGO-VIFPVBQESA-N 0 2 271.284 0.556 20 30 CCEDLN N#Cc1ccc(NC[C@]2(OCCO)CCOC2)cn1 ZINC000596430667 360891960 /nfs/dbraw/zinc/89/19/60/360891960.db2.gz MTGBMBCJVFQMNB-CYBMUJFWSA-N 0 2 263.297 0.533 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2(S(C)(=O)=O)CCCC2)c1C#N ZINC000598699955 361490423 /nfs/dbraw/zinc/49/04/23/361490423.db2.gz LEEZZRLYHYLEED-UHFFFAOYSA-N 0 2 296.352 0.308 20 30 CCEDLN C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)NC[C@@H]1C[NH+](C)CCO1 ZINC000329801953 389203231 /nfs/dbraw/zinc/20/32/31/389203231.db2.gz JZLXUHATRLLHLM-BNOWGMLFSA-N 0 2 296.415 0.303 20 30 CCEDLN CC#CCCNC(=O)c1cn[nH]c1-c1cnn(C)c1 ZINC000444298210 389900669 /nfs/dbraw/zinc/90/06/69/389900669.db2.gz MHULQAOFTUXCJL-UHFFFAOYSA-N 0 2 257.297 0.953 20 30 CCEDLN CC[C@H](CO)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000444775480 389918391 /nfs/dbraw/zinc/91/83/91/389918391.db2.gz NMZQXVIQUPHGNM-MRVPVSSYSA-N 0 2 281.337 0.881 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)c1cccc2[nH]nnc21 ZINC000649185020 390514382 /nfs/dbraw/zinc/51/43/82/390514382.db2.gz VUMIKLCGNXRTJB-SECBINFHSA-N 0 2 258.281 0.462 20 30 CCEDLN CCc1nn(C)cc1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357168897 144067008 /nfs/dbraw/zinc/06/70/08/144067008.db2.gz WKJHBLBORUUQFU-UHFFFAOYSA-N 0 2 258.285 0.560 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn(C)c2-n2cccc2)c1C#N ZINC000357235141 144072066 /nfs/dbraw/zinc/07/20/66/144072066.db2.gz VNQJWGPXQKZZDQ-UHFFFAOYSA-N 0 2 295.306 0.788 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)c1C#N ZINC000357264316 144075873 /nfs/dbraw/zinc/07/58/73/144075873.db2.gz VUMQZOZEAHESEF-UHFFFAOYSA-N 0 2 296.290 0.856 20 30 CCEDLN COc1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)cc(C)n1 ZINC000357264555 144075966 /nfs/dbraw/zinc/07/59/66/144075966.db2.gz WDMFFRVRCSMTOY-UHFFFAOYSA-N 0 2 271.280 0.976 20 30 CCEDLN C=C(C)C[C@@H](C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650817885 397765963 /nfs/dbraw/zinc/76/59/63/397765963.db2.gz QECFQHTVMLTWRE-SECBINFHSA-N 0 2 262.313 0.799 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)nc1 ZINC000551987739 286144051 /nfs/dbraw/zinc/14/40/51/286144051.db2.gz YBVXECRDIRCTHQ-JTQLQIEISA-N 0 2 298.306 0.797 20 30 CCEDLN CC#CCNC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000179677598 260062948 /nfs/dbraw/zinc/06/29/48/260062948.db2.gz UMQYUOLPLOCCLE-UHFFFAOYSA-N 0 2 272.264 0.085 20 30 CCEDLN N#C[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2O)CCO1 ZINC000271299857 262995642 /nfs/dbraw/zinc/99/56/42/262995642.db2.gz SCIHRYWFFJXTKM-VIFPVBQESA-N 0 2 277.236 0.665 20 30 CCEDLN CC[C@@H](CC#N)NS(=O)(=O)NCC(F)(F)F ZINC000126941465 264238933 /nfs/dbraw/zinc/23/89/33/264238933.db2.gz SQVGKWDEPYMLJK-LURJTMIESA-N 0 2 259.253 0.665 20 30 CCEDLN C=CCCCS(=O)(=O)Nc1nc2ncccn2n1 ZINC000291843901 328535387 /nfs/dbraw/zinc/53/53/87/328535387.db2.gz HSJPEXYRHGKDDM-UHFFFAOYSA-N 0 2 267.314 0.832 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2snnc2C2CC2)c1C#N ZINC000583353431 327316192 /nfs/dbraw/zinc/31/61/92/327316192.db2.gz PWZDTTWVGMLUEF-UHFFFAOYSA-N 0 2 274.309 0.993 20 30 CCEDLN CC[C@H](C#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000181890997 329238340 /nfs/dbraw/zinc/23/83/40/329238340.db2.gz COKUDVGXUWQODL-SSDOTTSWSA-N 0 2 259.269 0.706 20 30 CCEDLN N#CCCCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000515654052 330481162 /nfs/dbraw/zinc/48/11/62/330481162.db2.gz CJXWDOYPOKJGST-VIFPVBQESA-N 0 2 263.301 0.910 20 30 CCEDLN C#C[C@H](CC)NC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000491682750 332285422 /nfs/dbraw/zinc/28/54/22/332285422.db2.gz UPXLVLMAIFRLAG-MRVPVSSYSA-N 0 2 294.380 0.724 20 30 CCEDLN CN(C(=O)CSc1n[nH]c(=O)[nH]1)C1(C#N)CCC1 ZINC000547603299 334102045 /nfs/dbraw/zinc/10/20/45/334102045.db2.gz OKLCELLKFFVNFB-UHFFFAOYSA-N 0 2 267.314 0.507 20 30 CCEDLN C[C@@H]1C[C@]1(C#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000565026255 334535211 /nfs/dbraw/zinc/53/52/11/334535211.db2.gz JPUJOOUCFZCFSQ-AMIZOPFISA-N 0 2 275.312 0.766 20 30 CCEDLN C=CCOC[C@@H](NC(=O)C[C@@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC000566345918 334643809 /nfs/dbraw/zinc/64/38/09/334643809.db2.gz ZIWUNTVCEGJJAI-GHMZBOCLSA-N 0 2 281.312 0.606 20 30 CCEDLN CCc1nn(C)cc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000356543744 522686021 /nfs/dbraw/zinc/68/60/21/522686021.db2.gz ZCHHGWBNXWBTEI-UHFFFAOYSA-N 0 2 269.268 0.701 20 30 CCEDLN CC(=O)N1CCC[C@@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000431675743 526564339 /nfs/dbraw/zinc/56/43/39/526564339.db2.gz ZKMONFNZDMXZRX-SNVBAGLBSA-N 0 2 275.312 0.209 20 30 CCEDLN C=C[C@@H]1OCCC[C@H]1NC(=O)N=c1nc(C)n(C)[nH]1 ZINC000333732266 527472701 /nfs/dbraw/zinc/47/27/01/527472701.db2.gz WTRMJRDXUJTAIX-ZJUUUORDSA-N 0 2 265.317 0.401 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000739416091 581133353 /nfs/dbraw/zinc/13/33/53/581133353.db2.gz XMVOOUGYECUCGL-NSHDSACASA-N 0 2 282.344 0.433 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000739416091 581133356 /nfs/dbraw/zinc/13/33/56/581133356.db2.gz XMVOOUGYECUCGL-NSHDSACASA-N 0 2 282.344 0.433 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000739416090 581133590 /nfs/dbraw/zinc/13/35/90/581133590.db2.gz XMVOOUGYECUCGL-LLVKDONJSA-N 0 2 282.344 0.433 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000739416090 581133591 /nfs/dbraw/zinc/13/35/91/581133591.db2.gz XMVOOUGYECUCGL-LLVKDONJSA-N 0 2 282.344 0.433 20 30 CCEDLN Cc1csc(C(C#N)C(=O)Cn2ncn(C)c2=O)n1 ZINC000779457043 581186331 /nfs/dbraw/zinc/18/63/31/581186331.db2.gz VFWUXQGYIHTBCN-QMMMGPOBSA-N 0 2 277.309 0.223 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H]2CCC[C@@H](NC(=O)[O-])C2)CC1 ZINC000738459623 581333380 /nfs/dbraw/zinc/33/33/80/581333380.db2.gz BKOYJEXPMULXIU-CHWSQXEVSA-N 0 2 293.367 0.590 20 30 CCEDLN N#Cc1nc(NC(=O)COc2cccnc2)[nH]c1C#N ZINC000728067390 581346603 /nfs/dbraw/zinc/34/66/03/581346603.db2.gz LLFIVWPIMSNTKJ-UHFFFAOYSA-N 0 2 268.236 0.566 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(OC)cc1 ZINC000736105882 581696706 /nfs/dbraw/zinc/69/67/06/581696706.db2.gz NNSHPCZALBLAPO-CYBMUJFWSA-N 0 2 278.308 0.713 20 30 CCEDLN C#CCCCNC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000742787057 581795174 /nfs/dbraw/zinc/79/51/74/581795174.db2.gz FIZVOEQZOVPLNT-UHFFFAOYSA-N 0 2 272.308 0.403 20 30 CCEDLN CC#CCCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000760284309 581852861 /nfs/dbraw/zinc/85/28/61/581852861.db2.gz NUGMGANRCRVXBF-UHFFFAOYSA-N 0 2 273.292 0.830 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)Cc1cn2ccccc2[nH+]1 ZINC000772711026 581884952 /nfs/dbraw/zinc/88/49/52/581884952.db2.gz RLIXALIPHSUUJA-UHFFFAOYSA-N 0 2 279.321 0.509 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000737078731 581897726 /nfs/dbraw/zinc/89/77/26/581897726.db2.gz RHQIVDSTYMYTBW-WDEREUQCSA-N 0 2 267.329 0.544 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000737078731 581897729 /nfs/dbraw/zinc/89/77/29/581897729.db2.gz RHQIVDSTYMYTBW-WDEREUQCSA-N 0 2 267.329 0.544 20 30 CCEDLN COC(=O)c1ccc(C=NNc2nnc(C)c(=O)[nH]2)[nH]1 ZINC000747627523 581947078 /nfs/dbraw/zinc/94/70/78/581947078.db2.gz GPHMDEVXHJMJRR-UHFFFAOYSA-N 0 2 276.256 0.446 20 30 CCEDLN CN(C)C(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737349858 581947477 /nfs/dbraw/zinc/94/74/77/581947477.db2.gz IFNBWOFCAIWIGV-GFCCVEGCSA-N 0 2 261.281 0.362 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-])C1CC1 ZINC000737560255 581979573 /nfs/dbraw/zinc/97/95/73/581979573.db2.gz PPTTXVGHIDUILG-RISCZKNCSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-])C1CC1 ZINC000737560255 581979575 /nfs/dbraw/zinc/97/95/75/581979575.db2.gz PPTTXVGHIDUILG-RISCZKNCSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774902643 582001648 /nfs/dbraw/zinc/00/16/48/582001648.db2.gz WCPLXDIWVMAPAN-MRVPVSSYSA-N 0 2 288.263 0.893 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@]12CCOC2 ZINC000764781588 582068628 /nfs/dbraw/zinc/06/86/28/582068628.db2.gz DWYRJQWUZCDTSO-BFVZDQMLSA-N 0 2 273.292 0.738 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000819835519 598226004 /nfs/dbraw/zinc/22/60/04/598226004.db2.gz WBLFJKXBWUHSNQ-NOZJJQNGSA-N 0 2 276.296 0.319 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000833065691 601551007 /nfs/dbraw/zinc/55/10/07/601551007.db2.gz KAQSGBPKZYKFEW-CYBMUJFWSA-N 0 2 296.302 0.141 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000833065691 601551008 /nfs/dbraw/zinc/55/10/08/601551008.db2.gz KAQSGBPKZYKFEW-CYBMUJFWSA-N 0 2 296.302 0.141 20 30 CCEDLN N#Cc1ccnc(N2CC[NH+](CCNC(=O)[O-])CC2)c1 ZINC000831156734 604359395 /nfs/dbraw/zinc/35/93/95/604359395.db2.gz JAZDBTQODNICOF-UHFFFAOYSA-N 0 2 275.312 0.343 20 30 CCEDLN N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)c1cccc2[nH+]ccn21 ZINC000833969026 606098761 /nfs/dbraw/zinc/09/87/61/606098761.db2.gz ZLSBESIYQYJLSC-JTQLQIEISA-N 0 2 299.290 0.662 20 30 CCEDLN C#CCC(CC#C)C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000806974701 612967031 /nfs/dbraw/zinc/96/70/31/612967031.db2.gz RTKGVGFCBHCRDS-UHFFFAOYSA-N 0 2 260.297 0.222 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC[C@H](CNC(=O)c2[nH]ncc2F)C1 ZINC000983211996 617292562 /nfs/dbraw/zinc/29/25/62/617292562.db2.gz MDTVREPWPKCYFM-DTWKUNHWSA-N 0 2 293.302 0.287 20 30 CCEDLN C#CCCCNC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000920756577 612981261 /nfs/dbraw/zinc/98/12/61/612981261.db2.gz WODHHXYDIBYTEA-UHFFFAOYSA-N 0 2 277.328 0.813 20 30 CCEDLN C#CCCCS(=O)(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000815097495 612983228 /nfs/dbraw/zinc/98/32/28/612983228.db2.gz GCJCGRSRGPCJQS-UHFFFAOYSA-N 0 2 298.368 0.433 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910047973 613041349 /nfs/dbraw/zinc/04/13/49/613041349.db2.gz BDLPAZMXWUYBHP-GXSJLCMTSA-N 0 2 261.281 0.038 20 30 CCEDLN C#Cc1cncc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)c1 ZINC000843876283 613212866 /nfs/dbraw/zinc/21/28/66/613212866.db2.gz YMZDUCXDABZLHD-UHFFFAOYSA-N 0 2 297.318 0.906 20 30 CCEDLN C=CC[C@H](C(=O)OC)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000878622184 613411192 /nfs/dbraw/zinc/41/11/92/613411192.db2.gz LXDRIIPUBNMTMA-VHSXEESVSA-N 0 2 280.328 0.807 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909715699 613590026 /nfs/dbraw/zinc/59/00/26/613590026.db2.gz NTVDDNZKTQHVDF-PWSUYJOCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909717419 613590125 /nfs/dbraw/zinc/59/01/25/613590125.db2.gz ZNYDSEKXUMUFDU-MNOVXSKESA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)CCc1c[nH+]cn1C ZINC000909514377 613642041 /nfs/dbraw/zinc/64/20/41/613642041.db2.gz GBLJLEYQCLBSMD-UHFFFAOYSA-N 0 2 251.286 0.452 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H](CC)[N@@H+]1CCO[C@H](CC)C1 ZINC000909516955 613643185 /nfs/dbraw/zinc/64/31/85/613643185.db2.gz VIQIZMMJLVUIRZ-CHWSQXEVSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H](CC)[N@H+]1CCO[C@H](CC)C1 ZINC000909516955 613643187 /nfs/dbraw/zinc/64/31/87/613643187.db2.gz VIQIZMMJLVUIRZ-CHWSQXEVSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCOCCn1cc(CNC(=O)C(F)(F)F)nn1 ZINC000881285587 613881584 /nfs/dbraw/zinc/88/15/84/613881584.db2.gz GNHKGLGFKXXQRR-UHFFFAOYSA-N 0 2 278.234 0.659 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909771557 613881937 /nfs/dbraw/zinc/88/19/37/613881937.db2.gz NXVGPPSUBOLJIR-WDEREUQCSA-N 0 2 293.323 0.218 20 30 CCEDLN CN1C[C@@H](C(=O)NOc2cccc(C#N)c2)CC1=O ZINC000870693356 616276690 /nfs/dbraw/zinc/27/66/90/616276690.db2.gz DQUWRUMCOSDQQY-JTQLQIEISA-N 0 2 259.265 0.447 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1[C@@H](C)CCC2 ZINC000845444738 616839756 /nfs/dbraw/zinc/83/97/56/616839756.db2.gz DXQXIGCQPHMMPJ-DTWKUNHWSA-N 0 2 260.297 0.849 20 30 CCEDLN N=C1NC(=O)[C@@H](CC(=O)NCC#C[C@@H]2CCCCO2)S1 ZINC000891129128 624733058 /nfs/dbraw/zinc/73/30/58/624733058.db2.gz ZGHMQYREVNWSET-VHSXEESVSA-N 0 2 295.364 0.232 20 30 CCEDLN CCC[C@@H](C#N)NS(=O)(=O)N=S(C)(C)=O ZINC000903095184 634535138 /nfs/dbraw/zinc/53/51/38/634535138.db2.gz LRMKJGWVZHRKHP-ZETCQYMHSA-N 0 2 253.349 0.241 20 30 CCEDLN C=CC[NH+]1CC[C@]2(NC(=O)[C@@H]3C[N@@H+](C)CCO3)CCC[C@@H]12 ZINC000990120917 633448607 /nfs/dbraw/zinc/44/86/07/633448607.db2.gz KXOTZLFQKCSEON-SQWLQELKSA-N 0 2 293.411 0.616 20 30 CCEDLN CCC[C@@H](C#N)NS(=O)(=O)N=S1(=O)CCCC1 ZINC000906062287 634955329 /nfs/dbraw/zinc/95/53/29/634955329.db2.gz XWCUMZLXWYVXSS-VIFPVBQESA-N 0 2 279.387 0.775 20 30 CCEDLN O=C1NC(=O)C(=NNc2cccc3cnccc32)C(=O)N1 ZINC000814221511 641059727 /nfs/dbraw/zinc/05/97/27/641059727.db2.gz ZAYPMJJWFNKWRV-UHFFFAOYSA-N 0 2 283.247 0.369 20 30 CCEDLN C[C@@H](C#N)N(C(=O)C[C@H]1SC(=N)NC1=O)C1CC1 ZINC000855584603 644336139 /nfs/dbraw/zinc/33/61/39/644336139.db2.gz TVLSCSGIXNHXMD-POYBYMJQSA-N 0 2 266.326 0.446 20 30 CCEDLN C[C@@H]1C[C@@H]1/N=C1/NC(=O)[C@H](CC(=O)NC2CC2)S1 ZINC000864345491 645214039 /nfs/dbraw/zinc/21/40/39/645214039.db2.gz YGKNPNIQRFOFFY-YEPSODPASA-N 0 2 267.354 0.651 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2nccnc2C#N)C1 ZINC000866284756 645514236 /nfs/dbraw/zinc/51/42/36/645514236.db2.gz SIJWDMPCPYXUFX-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN Cc1ccnc(N)c1C=[NH+]NCCC[NH+]1CCOCC1 ZINC000872371502 646251748 /nfs/dbraw/zinc/25/17/48/646251748.db2.gz NJMSHGXOKUVJPC-UHFFFAOYSA-N 0 2 277.372 0.618 20 30 CCEDLN Cn1nnc(NS(=O)(=O)c2ccc(F)c(C#N)c2)n1 ZINC000127347708 646982310 /nfs/dbraw/zinc/98/23/10/646982310.db2.gz WJBVVQBEMLLAKA-UHFFFAOYSA-N 0 2 282.260 0.022 20 30 CCEDLN Cc1[nH+]c[nH]c1CC(=O)NC1(C)CCN(CC#N)CC1 ZINC001278088236 806655466 /nfs/dbraw/zinc/65/54/66/806655466.db2.gz RYVJIPQGUWWOIZ-UHFFFAOYSA-N 0 2 275.356 0.755 20 30 CCEDLN N#Cc1cncc(NCCNC(=O)C(F)(F)F)n1 ZINC001156199075 801128267 /nfs/dbraw/zinc/12/82/67/801128267.db2.gz CLNQQXYWRRFASQ-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2nnc(-c3ccccc3)o2)c1=O ZINC001166384103 802903511 /nfs/dbraw/zinc/90/35/11/802903511.db2.gz RAQAWAQCDOKVAW-UHFFFAOYSA-N 0 2 295.258 0.507 20 30 CCEDLN C#C[C@](C)(N)C(=O)Nc1nc[nH]c(=O)c1Br ZINC001218679193 804077926 /nfs/dbraw/zinc/07/79/26/804077926.db2.gz PLFPNZNIHMLUAK-VIFPVBQESA-N 0 2 285.101 0.234 20 30 CCEDLN C=CCC[C@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000316044410 804667051 /nfs/dbraw/zinc/66/70/51/804667051.db2.gz LCPQBWVAHYGXSQ-JTQLQIEISA-N 0 2 266.301 0.602 20 30 CCEDLN CC[C@H](C(=O)NC[C@@H]1CC[N@@H+]1CC#CCOC)[NH+](C)C ZINC001276957206 805014938 /nfs/dbraw/zinc/01/49/38/805014938.db2.gz QUVWERMZRVXZLU-UONOGXRCSA-N 0 2 281.400 0.167 20 30 CCEDLN C=C[C@H](Oc1[nH]c(=O)nnc1Br)C(=O)OC ZINC001227066082 805315626 /nfs/dbraw/zinc/31/56/26/805315626.db2.gz DMJIHVKSZWLPHO-BYPYZUCNSA-N 0 2 290.073 0.446 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1ccc(F)c(C#N)c1F ZINC001259025367 808722921 /nfs/dbraw/zinc/72/29/21/808722921.db2.gz SZDYZNXMOIMXJZ-UHFFFAOYSA-N 0 2 290.247 0.751 20 30 CCEDLN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cnc(C#N)nc1 ZINC001261023358 808898704 /nfs/dbraw/zinc/89/87/04/808898704.db2.gz CXONEFBGWCYHAV-UHFFFAOYSA-N 0 2 278.297 0.489 20 30 CCEDLN CC#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)C[NH+]1CC[C@H](C)C1 ZINC001263812180 809574826 /nfs/dbraw/zinc/57/48/26/809574826.db2.gz IOKYGWXMELIXLK-LSDHHAIUSA-N 0 2 277.412 0.884 20 30 CCEDLN C=CC[N@@H+]1C[C@@H]2CCN(C(=O)Cc3c[nH+]cn3C)[C@@H]2C1 ZINC001076462083 815300757 /nfs/dbraw/zinc/30/07/57/815300757.db2.gz HMVTVPJQXQOSMO-GXTWGEPZSA-N 0 2 274.368 0.681 20 30 CCEDLN CC#CC[NH+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CCC[N@H+]2C(C)C)C1 ZINC001076987212 815428418 /nfs/dbraw/zinc/42/84/18/815428418.db2.gz GTIOQAJEDPGRDP-RBSFLKMASA-N 0 2 293.411 0.044 20 30 CCEDLN CC#CC[NH+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CCC[N@H+]2C(C)C)C1 ZINC001076987211 815428510 /nfs/dbraw/zinc/42/85/10/815428510.db2.gz GTIOQAJEDPGRDP-QLFBSQMISA-N 0 2 293.411 0.044 20 30 CCEDLN C=C(Cl)C[NH+]1CC(CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001031617724 817187991 /nfs/dbraw/zinc/18/79/91/817187991.db2.gz OBSNAWGKRHGVFR-UHFFFAOYSA-N 0 2 284.747 0.838 20 30 CCEDLN C=C(C)C[N@@H+]1CCO[C@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035342769 819481742 /nfs/dbraw/zinc/48/17/42/819481742.db2.gz LRAHTSDVDONYOZ-LLVKDONJSA-N 0 2 294.355 0.430 20 30 CCEDLN C=C(C)C[N@H+]1CCO[C@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035342769 819481748 /nfs/dbraw/zinc/48/17/48/819481748.db2.gz LRAHTSDVDONYOZ-LLVKDONJSA-N 0 2 294.355 0.430 20 30 CCEDLN C#CCC[N@@H+](C)[C@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001189664337 845190773 /nfs/dbraw/zinc/19/07/73/845190773.db2.gz NLKKPZSFEUWCRQ-NSHDSACASA-N 0 2 276.340 0.593 20 30 CCEDLN C#CCC[N@H+](C)[C@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001189664337 845190775 /nfs/dbraw/zinc/19/07/75/845190775.db2.gz NLKKPZSFEUWCRQ-NSHDSACASA-N 0 2 276.340 0.593 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ccc(F)cc1OCCO ZINC001193158857 846008176 /nfs/dbraw/zinc/00/81/76/846008176.db2.gz VPXAZFHRMRHFLF-MRVPVSSYSA-N 0 2 288.300 0.851 20 30 CCEDLN Cc1ccc(O)c(C(=O)n2nc(N)c(C#N)c2N)n1 ZINC001195319939 846505471 /nfs/dbraw/zinc/50/54/71/846505471.db2.gz WAMULEGUHVOTMD-UHFFFAOYSA-N 0 2 258.241 0.017 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ccc(C(F)(F)F)cn2)c1=O ZINC001364617922 899008864 /nfs/dbraw/zinc/00/88/64/899008864.db2.gz XHYKPNCGVSAHSR-UHFFFAOYSA-N 0 2 296.208 0.870 20 30 CCEDLN CC(C)CCN(CCC#N)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001412877845 902325244 /nfs/dbraw/zinc/32/52/44/902325244.db2.gz JNQYLEBSMIJSFH-UHFFFAOYSA-N 0 2 289.339 0.711 20 30 CCEDLN C[C@H]1C[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)c2nccn21 ZINC001412886937 902331474 /nfs/dbraw/zinc/33/14/74/902331474.db2.gz YIMBNVJSAQDFGS-IONNQARKSA-N 0 2 286.295 0.260 20 30 CCEDLN C[C@H](CNC(=O)[C@H](F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285640912 905704710 /nfs/dbraw/zinc/70/47/10/905704710.db2.gz IQIWYWXOJPGTFF-XCBNKYQSSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@H](CNC(=O)C(F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285640912 905704704 /nfs/dbraw/zinc/70/47/04/905704704.db2.gz IQIWYWXOJPGTFF-XCBNKYQSSA-N 0 2 294.248 0.921 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC3CCC2CC3)c(C#N)c1=O ZINC001337920459 921302999 /nfs/dbraw/zinc/30/29/99/921302999.db2.gz JNGVXUFNSMCSPG-UHFFFAOYSA-N 0 2 260.297 0.324 20 30 CCEDLN CC(C)[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C1CC1 ZINC001337221175 908079480 /nfs/dbraw/zinc/07/94/80/908079480.db2.gz SIPKDTGOHHCPGL-SNVBAGLBSA-N 0 2 262.313 0.792 20 30 CCEDLN CCOCCC1(CNc2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001336555697 920831089 /nfs/dbraw/zinc/83/10/89/920831089.db2.gz HRKGREACAWJACP-UHFFFAOYSA-N 0 2 292.339 0.564 20 30 CCEDLN C[C@@H](CCC1CC1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336582778 920851672 /nfs/dbraw/zinc/85/16/72/920851672.db2.gz GNSNMCLVSQPYCS-QMMMGPOBSA-N 0 2 262.313 0.936 20 30 CCEDLN Cn1ccnc1[C@@H](C#N)C(=O)CS(=O)(=O)C1CC1 ZINC001342926424 923138914 /nfs/dbraw/zinc/13/89/14/923138914.db2.gz ZAOIAUDIZJETPA-VIFPVBQESA-N 0 2 267.310 0.174 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@]2(C)CCCC[C@H]2O)c(C#N)c1=O ZINC001421074871 924135620 /nfs/dbraw/zinc/13/56/20/924135620.db2.gz ALLVIUQQJXLFLJ-QMTHXVAHSA-N 0 2 292.339 0.298 20 30 CCEDLN CCn1ccnc1C(C#N)C(=O)[C@@H](COC)OC ZINC001349701950 925027352 /nfs/dbraw/zinc/02/73/52/925027352.db2.gz LGVHZBGHSUPJRL-VHSXEESVSA-N 0 2 251.286 0.741 20 30 CCEDLN CCn1ccnc1[C@@H](C#N)C(=O)CO[C@H]1CCOC1 ZINC001349714224 925029539 /nfs/dbraw/zinc/02/95/39/925029539.db2.gz ZPNJMGBDLVLLQZ-QWRGUYRKSA-N 0 2 263.297 0.885 20 30 CCEDLN CCSCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354188983 926037479 /nfs/dbraw/zinc/03/74/79/926037479.db2.gz RYYFENMUKBNQSW-UHFFFAOYSA-N 0 2 268.342 0.500 20 30 CCEDLN Cc1oc(C#N)cc1C(=O)NCC1=NC(=O)CC(=O)N1 ZINC001362727995 928415743 /nfs/dbraw/zinc/41/57/43/928415743.db2.gz XXMOCTWVJOKRBT-UHFFFAOYSA-N 0 2 274.236 0.591 20 30 CCEDLN Cc1oc(C#N)cc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001362727995 928415749 /nfs/dbraw/zinc/41/57/49/928415749.db2.gz XXMOCTWVJOKRBT-UHFFFAOYSA-N 0 2 274.236 0.591 20 30 CCEDLN N#CC[C@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(F)(F)F ZINC001363565493 929342995 /nfs/dbraw/zinc/34/29/95/929342995.db2.gz AFBMJGFUSDOLFM-WHFBIAKZSA-N 0 2 294.258 0.504 20 30 CCEDLN CCO[C@@H]1CCCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363732173 929528880 /nfs/dbraw/zinc/52/88/80/929528880.db2.gz MHQMBZQDALSTRA-GHMZBOCLSA-N 0 2 292.339 0.705 20 30 CCEDLN CC[C@H]1COCC[N@@H+]1CCNC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC001589626757 949487918 /nfs/dbraw/zinc/48/79/18/949487918.db2.gz QADVKXKHAYWMCJ-FZMZJTMJSA-N 0 2 297.355 0.218 20 30 CCEDLN CC[C@H]1COCC[N@H+]1CCNC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC001589626757 949487929 /nfs/dbraw/zinc/48/79/29/949487929.db2.gz QADVKXKHAYWMCJ-FZMZJTMJSA-N 0 2 297.355 0.218 20 30 CCEDLN Cn1c[nH+]cc1CCNC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC001594558471 955787644 /nfs/dbraw/zinc/78/76/44/955787644.db2.gz JQSJOBFNJYIUFG-GFCCVEGCSA-N 0 2 264.285 0.083 20 30 CCEDLN CC(=O)NCC[N@H+](Cc1ccncc1C#N)[C@@H](C)C(=O)[O-] ZINC001588514971 958788496 /nfs/dbraw/zinc/78/84/96/958788496.db2.gz QGMYJJMORGQNRC-JTQLQIEISA-N 0 2 290.323 0.364 20 30 CCEDLN CC(=O)NCC[N@@H+](Cc1ccncc1C#N)[C@@H](C)C(=O)[O-] ZINC001588514971 958788512 /nfs/dbraw/zinc/78/85/12/958788512.db2.gz QGMYJJMORGQNRC-JTQLQIEISA-N 0 2 290.323 0.364 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC001588623578 983728882 /nfs/dbraw/zinc/72/88/82/983728882.db2.gz SYFLASAZMMPSRZ-JTQLQIEISA-N 0 2 263.297 0.735 20 30 CCEDLN COC(=O)[C@H](CCC(=O)[O-])[NH+]1CCC(C#N)CC1 ZINC001598699166 995193026 /nfs/dbraw/zinc/19/30/26/995193026.db2.gz XALNDYJIWGOCIE-JTQLQIEISA-N 0 2 254.286 0.628 20 30 CCEDLN CC1(C(N)=O)C[NH+](Cc2cccc(C(=O)[O-])c2C#N)C1 ZINC001593814958 996548067 /nfs/dbraw/zinc/54/80/67/996548067.db2.gz BCMQRFRSKDUXIN-UHFFFAOYSA-N 0 2 273.292 0.564 20 30 CCEDLN C=CCCn1cc(CN=c2ccc(C(=O)OC)n[nH]2)nn1 ZINC000601178484 362168767 /nfs/dbraw/zinc/16/87/67/362168767.db2.gz SGJQUSPNYBPTTG-UHFFFAOYSA-N 0 2 288.311 0.465 20 30 CCEDLN Cc1cn2c(n1)C[C@H](C(=O)N=c1[nH][nH]cc1C#N)CC2 ZINC000601636722 362334352 /nfs/dbraw/zinc/33/43/52/362334352.db2.gz NTDMHNKXZYTZOQ-SECBINFHSA-N 0 2 270.296 0.409 20 30 CCEDLN N#Cc1cc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c[nH]1 ZINC000346739919 137302971 /nfs/dbraw/zinc/30/29/71/137302971.db2.gz LXOXSLWRZSHCHY-UHFFFAOYSA-N 0 2 260.257 0.073 20 30 CCEDLN CN1CC[C@H](C(=O)NS(=O)(=O)c2cccnc2)CC1=O ZINC000048532866 348413815 /nfs/dbraw/zinc/41/38/15/348413815.db2.gz KEZUTEIHLCOYAN-VIFPVBQESA-N 0 2 297.336 0.595 20 30 CCEDLN N#Cc1nc(NC(=O)CCOC[C@@H]2CCCO2)[nH]c1C#N ZINC000076359617 349080844 /nfs/dbraw/zinc/08/08/44/349080844.db2.gz PTOKWDDVPJIUMY-VIFPVBQESA-N 0 2 289.295 0.677 20 30 CCEDLN N#Cc1nc(NC(=O)CC[C@@H]2CCOC2)[nH]c1C#N ZINC000175964416 351152378 /nfs/dbraw/zinc/15/23/78/351152378.db2.gz PDDSSRBFBBGNJK-MRVPVSSYSA-N 0 2 259.269 0.908 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1n[n-]c(=[NH2+])n1C ZINC000603496801 363140090 /nfs/dbraw/zinc/14/00/90/363140090.db2.gz BZKRLJMXFYZAOR-QPUJVOFHSA-N 0 2 296.400 0.763 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1C[C@]12CCOC2 ZINC000377124833 357540214 /nfs/dbraw/zinc/54/02/14/357540214.db2.gz ZFKUSRHNYVGIKV-YGRLFVJLSA-N 0 2 272.308 0.946 20 30 CCEDLN C[C@@H]1OCC[C@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000408173212 357952958 /nfs/dbraw/zinc/95/29/58/357952958.db2.gz HJZCKQXKEJPHMR-IONNQARKSA-N 0 2 260.297 0.944 20 30 CCEDLN CN(C)C(=O)C1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1 ZINC000571195039 358921747 /nfs/dbraw/zinc/92/17/47/358921747.db2.gz OEAFLWFMGBHKHQ-UHFFFAOYSA-N 0 2 287.323 0.388 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000592796444 359939267 /nfs/dbraw/zinc/93/92/67/359939267.db2.gz DIQMMSRQXYSANL-SNVBAGLBSA-N 0 2 298.306 0.797 20 30 CCEDLN CC[C@H](C#N)C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000593415161 360083862 /nfs/dbraw/zinc/08/38/62/360083862.db2.gz DKERSDWOMIDJPP-RXMQYKEDSA-N 0 2 289.342 0.398 20 30 CCEDLN Cc1nc(=NC(=O)N2Cc3ccc(C#N)cc3C2)[nH]n1C ZINC000594109105 360247800 /nfs/dbraw/zinc/24/78/00/360247800.db2.gz PVACNSLMIMUOPC-UHFFFAOYSA-N 0 2 282.307 0.965 20 30 CCEDLN C[C@@H](CNc1[nH+]cnc2c1cnn2CCC#N)C(=O)[O-] ZINC000594546170 360328083 /nfs/dbraw/zinc/32/80/83/360328083.db2.gz SZSWUKJHUAFTPR-QMMMGPOBSA-N 0 2 274.284 0.873 20 30 CCEDLN C[C@H](CNc1[nH+]cnc2c1cnn2CCC#N)C(=O)[O-] ZINC000594546169 360328316 /nfs/dbraw/zinc/32/83/16/360328316.db2.gz SZSWUKJHUAFTPR-MRVPVSSYSA-N 0 2 274.284 0.873 20 30 CCEDLN C[C@]1(C#N)CCN(C(=O)C(=O)N=c2ccc(C3CC3)n[nH]2)C1 ZINC000595213991 360451963 /nfs/dbraw/zinc/45/19/63/360451963.db2.gz XWMDCBJIAOBXOM-OAHLLOKOSA-N 0 2 299.334 0.477 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@H]2C[C@@H](O)C2)cc1C#N ZINC000597409911 361088645 /nfs/dbraw/zinc/08/86/45/361088645.db2.gz KPLCGYLGCQJHRM-OCAPTIKFSA-N 0 2 279.321 0.634 20 30 CCEDLN CO[C@@H]1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000598662130 361474964 /nfs/dbraw/zinc/47/49/64/361474964.db2.gz PSZBSNPULDXKBY-JGVFFNPUSA-N 0 2 259.269 0.907 20 30 CCEDLN N#Cc1ccnc(C(=O)N=c2nc3n([nH]2)CCCC3)c1 ZINC000598838403 361524825 /nfs/dbraw/zinc/52/48/25/361524825.db2.gz CEQQBSVEORNLRU-UHFFFAOYSA-N 0 2 268.280 0.555 20 30 CCEDLN N#Cc1nccc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000521645371 285285393 /nfs/dbraw/zinc/28/53/93/285285393.db2.gz GCFYJXCJDQVGGP-MRVPVSSYSA-N 0 2 271.284 0.556 20 30 CCEDLN CC1(C(=O)NS(=O)(=O)c2cncc(C#N)c2)CC1 ZINC000408487403 389367105 /nfs/dbraw/zinc/36/71/05/389367105.db2.gz LUFDVPOHYAETMX-UHFFFAOYSA-N 0 2 265.294 0.558 20 30 CCEDLN C=C(C)CNC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000433674434 389916881 /nfs/dbraw/zinc/91/68/81/389916881.db2.gz KVHWGSXRYDYGGB-UHFFFAOYSA-N 0 2 272.312 0.997 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc3c2oc(=O)n3C)c1C#N ZINC000357250364 144074434 /nfs/dbraw/zinc/07/44/34/144074434.db2.gz YTCQZKXQVNLUTB-UHFFFAOYSA-N 0 2 297.274 0.709 20 30 CCEDLN N#Cc1ccc(NCCc2nc(N)no2)cc1[N+](=O)[O-] ZINC000357516493 144097866 /nfs/dbraw/zinc/09/78/66/144097866.db2.gz RCYSOLBJQGAIFU-UHFFFAOYSA-N 0 2 274.240 0.917 20 30 CCEDLN CO[C@@H](C)CS(=O)(=O)Nc1cc(C)n(CCC#N)n1 ZINC000282220379 263075221 /nfs/dbraw/zinc/07/52/21/263075221.db2.gz NWFWDPYBTKQMOA-JTQLQIEISA-N 0 2 286.357 0.882 20 30 CCEDLN COCc1nnc([C@H]2CCCCN2CC(=O)NCC#N)[nH]1 ZINC000330826496 264048665 /nfs/dbraw/zinc/04/86/65/264048665.db2.gz FRUHDLNBGXBWQK-SNVBAGLBSA-N 0 2 292.343 0.118 20 30 CCEDLN CC(C)(C)n1cc(C(=O)NCc2n[nH]c(=O)[nH]2)cn1 ZINC000331077011 264114910 /nfs/dbraw/zinc/11/49/10/264114910.db2.gz LZSPDRCSQLHGJR-UHFFFAOYSA-N 0 2 264.289 0.967 20 30 CCEDLN N#CCC1(CNC(=O)CSc2n[nH]c(=O)[nH]2)CC1 ZINC000357687281 266347679 /nfs/dbraw/zinc/34/76/79/266347679.db2.gz ADMQYXMUMPLSOQ-UHFFFAOYSA-N 0 2 267.314 0.412 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCCCS2(=O)=O)[nH]c1C#N ZINC000361387041 303216000 /nfs/dbraw/zinc/21/60/00/303216000.db2.gz SDMTVYXEKSQRLM-VIFPVBQESA-N 0 2 293.308 0.059 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn(C)c2C(F)F)c1C#N ZINC000576016368 327008209 /nfs/dbraw/zinc/00/82/09/327008209.db2.gz JYQARGPHNGEUBR-UHFFFAOYSA-N 0 2 280.238 0.935 20 30 CCEDLN N#Cc1cccc(NS(=O)(=O)c2cnc3n2CCC3)n1 ZINC000582666263 329121865 /nfs/dbraw/zinc/12/18/65/329121865.db2.gz MOOLQPRNZUGAMQ-UHFFFAOYSA-N 0 2 289.320 0.897 20 30 CCEDLN C=CC[C@@H](CO)CNS(=O)(=O)NCC(F)(F)F ZINC000443055493 330793376 /nfs/dbraw/zinc/79/33/76/330793376.db2.gz YWNOXWGLUACWIP-SSDOTTSWSA-N 0 2 276.280 0.157 20 30 CCEDLN CCN(CCC#N)C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000446878962 330856996 /nfs/dbraw/zinc/85/69/96/330856996.db2.gz HLDMWTDTIOJVIB-UHFFFAOYSA-N 0 2 292.343 0.156 20 30 CCEDLN C#C[C@@H](CCC)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000491812570 332364709 /nfs/dbraw/zinc/36/47/09/332364709.db2.gz OCTJLNCFIYVXDX-VIFPVBQESA-N 0 2 286.291 0.968 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000575925523 335131961 /nfs/dbraw/zinc/13/19/61/335131961.db2.gz RJUMATNEXZBWOW-AXFHLTTASA-N 0 2 292.339 0.807 20 30 CCEDLN CC[C@](C)(C#N)NC(=O)Cc1n[nH]c(=NC)s1 ZINC000544738797 333944869 /nfs/dbraw/zinc/94/48/69/333944869.db2.gz JMYNAQSSCHGEMC-SNVBAGLBSA-N 0 2 253.331 0.353 20 30 CCEDLN N#Cc1cncc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000581881163 336158478 /nfs/dbraw/zinc/15/84/78/336158478.db2.gz DLSOGMAMCGZTTB-QMMMGPOBSA-N 0 2 271.284 0.556 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000739402902 581131098 /nfs/dbraw/zinc/13/10/98/581131098.db2.gz IDWCVSHYWGBUOI-NEPJUHHUSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000739402902 581131100 /nfs/dbraw/zinc/13/11/00/581131100.db2.gz IDWCVSHYWGBUOI-NEPJUHHUSA-N 0 2 296.371 0.679 20 30 CCEDLN Cc1ccnc2[nH]c([C@@H](C#N)C(=O)CN3CCOCC3)nc21 ZINC000778652926 581162218 /nfs/dbraw/zinc/16/22/18/581162218.db2.gz XBYSMFJEZAGXPJ-NSHDSACASA-N 0 2 299.334 0.775 20 30 CCEDLN Cc1ccnc2[nH]c([C@@H](C#N)C(=O)c3cnn(C)n3)nc21 ZINC000793161893 581286006 /nfs/dbraw/zinc/28/60/06/581286006.db2.gz XPMHYUSDJMDPGZ-QMMMGPOBSA-N 0 2 281.279 0.885 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738494326 581361689 /nfs/dbraw/zinc/36/16/89/581361689.db2.gz AJZIAMBQPVAUSZ-ZJUUUORDSA-N 0 2 298.343 0.071 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738494326 581361691 /nfs/dbraw/zinc/36/16/91/581361691.db2.gz AJZIAMBQPVAUSZ-ZJUUUORDSA-N 0 2 298.343 0.071 20 30 CCEDLN CCOC(=O)c1cnc(N=NC2C(=O)OC[C@@H]2C)nc1C ZINC000794927399 581391417 /nfs/dbraw/zinc/39/14/17/581391417.db2.gz LNJHWWBNVVHHGQ-ZETCQYMHSA-N 0 2 292.295 0.923 20 30 CCEDLN C[NH+]1CCN(N=Cc2n[nH]c3cc(C(=O)[O-])ccc23)CC1 ZINC000765543218 581525279 /nfs/dbraw/zinc/52/52/79/581525279.db2.gz OMJFAYVFTJEPTF-UHFFFAOYSA-N 0 2 287.323 0.842 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000739402177 581546890 /nfs/dbraw/zinc/54/68/90/581546890.db2.gz CTZFYHYDYBIFNJ-VXGBXAGGSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000739402177 581546893 /nfs/dbraw/zinc/54/68/93/581546893.db2.gz CTZFYHYDYBIFNJ-VXGBXAGGSA-N 0 2 296.371 0.679 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)c2[nH]c(C)c(C(=O)[O-])c2C)CC1 ZINC000736079165 581686634 /nfs/dbraw/zinc/68/66/34/581686634.db2.gz ISSCBZDOMXZQIL-UHFFFAOYSA-N 0 2 289.335 0.721 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730531379 581718331 /nfs/dbraw/zinc/71/83/31/581718331.db2.gz PDEDKJLWBBFJCA-SECBINFHSA-N 0 2 288.311 0.079 20 30 CCEDLN CC(=NNS(C)(=O)=O)c1cc([N+](=O)[O-])ccc1O ZINC000758115883 581721584 /nfs/dbraw/zinc/72/15/84/581721584.db2.gz ALCPRZJBFKLDSU-UHFFFAOYSA-N 0 2 273.270 0.574 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@@H]1CCCO1 ZINC000770730033 581764880 /nfs/dbraw/zinc/76/48/80/581764880.db2.gz HQIWGFRMONNDDI-VHSXEESVSA-N 0 2 261.281 0.881 20 30 CCEDLN COCCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737815749 581772141 /nfs/dbraw/zinc/77/21/41/581772141.db2.gz VSKHMSFAJJQYOP-CYBMUJFWSA-N 0 2 291.307 0.036 20 30 CCEDLN CC(C)CN(CCC#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742590558 581786465 /nfs/dbraw/zinc/78/64/65/581786465.db2.gz SPVQWKNCNRQVRU-SECBINFHSA-N 0 2 282.369 0.941 20 30 CCEDLN CCNc1nc([N-]N=C2CCN(C)C2=O)[nH+]c(NCC)n1 ZINC000761750224 581919562 /nfs/dbraw/zinc/91/95/62/581919562.db2.gz RPUPKPNXZGUCMV-UHFFFAOYSA-N 0 2 292.347 0.365 20 30 CCEDLN Cc1cc(C)n(N=Cc2ncc[nH]2)c(=O)c1-c1nn[nH]n1 ZINC000737255670 581927267 /nfs/dbraw/zinc/92/72/67/581927267.db2.gz BRCRVZNRGLCNRU-UHFFFAOYSA-N 0 2 284.283 0.251 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1ccnc(-n2cc[nH+]c2)c1 ZINC000773979052 581950956 /nfs/dbraw/zinc/95/09/56/581950956.db2.gz FOWDTTYWAZNXNY-LBPRGKRZSA-N 0 2 295.302 0.868 20 30 CCEDLN C[N@H+](CC(=O)NCCC#N)[C@H](C(=O)[O-])c1ccccc1 ZINC000737395127 581952326 /nfs/dbraw/zinc/95/23/26/581952326.db2.gz TUFBJKGYNZXSGV-ZDUSSCGKSA-N 0 2 275.308 0.774 20 30 CCEDLN C[N@@H+](CC(=O)NCCC#N)[C@H](C(=O)[O-])c1ccccc1 ZINC000737395127 581952329 /nfs/dbraw/zinc/95/23/29/581952329.db2.gz TUFBJKGYNZXSGV-ZDUSSCGKSA-N 0 2 275.308 0.774 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)CC(C)(C)NC(=O)[O-])CC1 ZINC000738459807 582053101 /nfs/dbraw/zinc/05/31/01/582053101.db2.gz DVMKBTUSNYRABR-UHFFFAOYSA-N 0 2 267.329 0.200 20 30 CCEDLN Cn1cc[nH+]c1[C@H]1CCN(C(=O)[C@](C)(C#N)CC(=O)[O-])C1 ZINC000821305008 597605163 /nfs/dbraw/zinc/60/51/63/597605163.db2.gz NTWJGVNFNUHQCL-HZMBPMFUSA-N 0 2 290.323 0.741 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCCCCn1cc[nH+]c1 ZINC000819832474 597636243 /nfs/dbraw/zinc/63/62/43/597636243.db2.gz BNMRJXKTLKMMJW-CYBMUJFWSA-N 0 2 278.312 0.784 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N1CC[NH+](C2CC2)CC1 ZINC000819823653 597638930 /nfs/dbraw/zinc/63/89/30/597638930.db2.gz VKAJDCFSATUCAI-CYBMUJFWSA-N 0 2 265.313 0.298 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825972209 601443226 /nfs/dbraw/zinc/44/32/26/601443226.db2.gz MIZKMCLLVUHZBY-BXKDBHETSA-N 0 2 271.292 0.246 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825972209 601443227 /nfs/dbraw/zinc/44/32/27/601443227.db2.gz MIZKMCLLVUHZBY-BXKDBHETSA-N 0 2 271.292 0.246 20 30 CCEDLN C#CC[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000816670755 613029042 /nfs/dbraw/zinc/02/90/42/613029042.db2.gz DTYFFOALNRUVTL-QMMMGPOBSA-N 0 2 264.237 0.414 20 30 CCEDLN C#CC[C@@H](COC)NS(=O)(=O)N=S1(=O)CCCC1 ZINC000867568607 613038298 /nfs/dbraw/zinc/03/82/98/613038298.db2.gz NEZOUCCUMLBVPV-JTQLQIEISA-N 0 2 294.398 0.121 20 30 CCEDLN C#C[C@@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(C)C ZINC000799047356 613092669 /nfs/dbraw/zinc/09/26/69/613092669.db2.gz VNYLUKKTTIDMCZ-HTQZYQBOSA-N 0 2 253.327 0.317 20 30 CCEDLN C#CCN(CC(=O)OC(C)(C)C)Cc1n[nH]c(=O)[nH]1 ZINC000852428245 613104811 /nfs/dbraw/zinc/10/48/11/613104811.db2.gz GYSQPGFVOSLBQF-UHFFFAOYSA-N 0 2 266.301 0.287 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825642293 613293249 /nfs/dbraw/zinc/29/32/49/613293249.db2.gz MXWWEXVKUITTEM-CYBMUJFWSA-N 0 2 272.320 0.910 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825642293 613293250 /nfs/dbraw/zinc/29/32/50/613293250.db2.gz MXWWEXVKUITTEM-CYBMUJFWSA-N 0 2 272.320 0.910 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)NCCc1cn(C)c[nH+]1)C(=O)[O-] ZINC000909024286 613355881 /nfs/dbraw/zinc/35/58/81/613355881.db2.gz CHEGXFKAAFFUIX-LLVKDONJSA-N 0 2 280.328 0.681 20 30 CCEDLN C=C(CC)Cn1cc(C(=O)OC)cc(-c2nn[nH]n2)c1=O ZINC000823883576 613363336 /nfs/dbraw/zinc/36/33/36/613363336.db2.gz UPGXJDMORWDGLT-UHFFFAOYSA-N 0 2 289.295 0.781 20 30 CCEDLN C=C(Cl)C[C@@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000910270654 613388543 /nfs/dbraw/zinc/38/85/43/613388543.db2.gz JOJAEKSSTDHGFJ-SECBINFHSA-N 0 2 271.704 0.675 20 30 CCEDLN C=C[C@@H](C)O[N-]C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000846546192 613443544 /nfs/dbraw/zinc/44/35/44/613443544.db2.gz SUFUKGYKVMOGMN-CYBMUJFWSA-N 0 2 290.367 0.826 20 30 CCEDLN CC1(C)CCC[C@H](Cn2c(=O)[nH]cc(C#N)c2=O)O1 ZINC000882179622 614537018 /nfs/dbraw/zinc/53/70/18/614537018.db2.gz WGXKVELAUVIVON-SNVBAGLBSA-N 0 2 263.297 0.756 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000820332748 615061441 /nfs/dbraw/zinc/06/14/41/615061441.db2.gz HTKKYKOJXCXHQO-NWDGAFQWSA-N 0 2 281.356 0.934 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000820332748 615061442 /nfs/dbraw/zinc/06/14/42/615061442.db2.gz HTKKYKOJXCXHQO-NWDGAFQWSA-N 0 2 281.356 0.934 20 30 CCEDLN CCn1ccc(CC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000845491076 616028912 /nfs/dbraw/zinc/02/89/12/616028912.db2.gz DAOOKOSWBGJCSL-LLVKDONJSA-N 0 2 285.307 0.771 20 30 CCEDLN N=C1NC(=O)[C@H](CC(=O)NCC#C[C@H]2CCCCO2)S1 ZINC000891129129 624733164 /nfs/dbraw/zinc/73/31/64/624733164.db2.gz ZGHMQYREVNWSET-ZJUUUORDSA-N 0 2 295.364 0.232 20 30 CCEDLN CCO[C@@H]1C[C@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000178476575 625017938 /nfs/dbraw/zinc/01/79/38/625017938.db2.gz DSTBENVJVFRYEM-OPRDCNLKSA-N 0 2 261.281 0.737 20 30 CCEDLN O=C(N[C@@H]1CCN(O)C1=O)c1ccc([N+](=O)[O-])cc1O ZINC000816692250 641192383 /nfs/dbraw/zinc/19/23/83/641192383.db2.gz JURQZRPCPHDZDA-MRVPVSSYSA-N 0 2 281.224 0.020 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)C(F)C(F)(F)F ZINC000816759244 641215775 /nfs/dbraw/zinc/21/57/75/641215775.db2.gz IZMADOFVJWBKJA-RFZPGFLSSA-N 0 2 258.171 0.383 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)[C@@H](F)C(F)(F)F ZINC000816759244 641215779 /nfs/dbraw/zinc/21/57/79/641215779.db2.gz IZMADOFVJWBKJA-RFZPGFLSSA-N 0 2 258.171 0.383 20 30 CCEDLN C[C@H](CC(=O)[N-]S(=O)(=O)CCCC#N)n1cc[nH+]c1 ZINC000845502817 643323544 /nfs/dbraw/zinc/32/35/44/643323544.db2.gz OVIXESXMKFYDHD-SNVBAGLBSA-N 0 2 284.341 0.584 20 30 CCEDLN N#CC[C@@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000855255134 644298615 /nfs/dbraw/zinc/29/86/15/644298615.db2.gz XEENPYJDSOMKLY-IUCAKERBSA-N 0 2 280.353 0.695 20 30 CCEDLN N#CCN[C@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001018878413 650918378 /nfs/dbraw/zinc/91/83/78/650918378.db2.gz NFGAXCYFAXPDKG-BQBZGAKWSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN[C@H]1CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001018878413 650918379 /nfs/dbraw/zinc/91/83/79/650918379.db2.gz NFGAXCYFAXPDKG-BQBZGAKWSA-N 0 2 253.199 0.601 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CCC3(CCC3)O2)c1=O ZINC000882179344 647380020 /nfs/dbraw/zinc/38/00/20/647380020.db2.gz QCZPNKXGXBTLMH-SNVBAGLBSA-N 0 2 261.281 0.510 20 30 CCEDLN C=C[C@@H]([NH2+]CC1(C(=O)[O-])CCOCC1)C(=O)OC ZINC001588452291 958419949 /nfs/dbraw/zinc/41/99/49/958419949.db2.gz MQZVOKUQGKRFPR-SECBINFHSA-N 0 2 257.286 0.185 20 30 CCEDLN CC[C@H](C#CC(=O)OC)Oc1nc(C(=O)OC)c[nH]1 ZINC001230281653 805592591 /nfs/dbraw/zinc/59/25/91/805592591.db2.gz CMXYQSLHUUSJCO-MRVPVSSYSA-N 0 2 266.253 0.530 20 30 CCEDLN N#CCNC[C@H]1CCCN1C(=O)C(F)C(F)(F)F ZINC001277859130 806258124 /nfs/dbraw/zinc/25/81/24/806258124.db2.gz STTQSKCENGOGBR-SFYZADRCSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCNC[C@H]1CCCN1C(=O)[C@H](F)C(F)(F)F ZINC001277859130 806258125 /nfs/dbraw/zinc/25/81/25/806258125.db2.gz STTQSKCENGOGBR-SFYZADRCSA-N 0 2 267.226 0.991 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC[C@H]2CCCCO2)c(C#N)c1=O ZINC001120919389 798962230 /nfs/dbraw/zinc/96/22/30/798962230.db2.gz VEIBPZFAHZQKOI-SNVBAGLBSA-N 0 2 292.339 0.706 20 30 CCEDLN N#C[C@H]1CN(Cc2ccc(-c3nn[nH]n3)cc2)CCC1=O ZINC001139093523 799777172 /nfs/dbraw/zinc/77/71/72/799777172.db2.gz XKSWIHHDSDCCBQ-LBPRGKRZSA-N 0 2 282.307 0.781 20 30 CCEDLN C=C[C@@H](O)C(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1 ZINC001151368135 800420107 /nfs/dbraw/zinc/42/01/07/800420107.db2.gz CPJYAVBIHJFPFI-GHMZBOCLSA-N 0 2 288.307 0.457 20 30 CCEDLN N#Cc1nc[nH]c1NC(=O)c1cnc2cccnc2c1O ZINC001153850812 800677422 /nfs/dbraw/zinc/67/74/22/800677422.db2.gz IDPDRQVATWJJJN-UHFFFAOYSA-N 0 2 280.247 0.770 20 30 CCEDLN C=CCOC[C@H](CS(=O)(=O)[O-])OCc1c[nH+]cn1C ZINC001222594306 804919904 /nfs/dbraw/zinc/91/99/04/804919904.db2.gz DXPYXWWSAFOVFB-LLVKDONJSA-N 0 2 290.341 0.396 20 30 CCEDLN C=C[C@@H](Oc1[nH]c(=O)nc2cccnc21)C(=O)OC ZINC001228005723 805407440 /nfs/dbraw/zinc/40/74/40/805407440.db2.gz UFILITHQVKFTTE-MRVPVSSYSA-N 0 2 261.237 0.837 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(C#N)cc1 ZINC001258163634 808659929 /nfs/dbraw/zinc/65/99/29/808659929.db2.gz URDWAWCJDGUZEZ-NSHDSACASA-N 0 2 293.304 0.292 20 30 CCEDLN C#Cc1nccnc1NS(=O)(=O)C1CCOCC1 ZINC001259907750 808796495 /nfs/dbraw/zinc/79/64/95/808796495.db2.gz CHOADVYROMXVIE-UHFFFAOYSA-N 0 2 267.310 0.379 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001261843351 809106530 /nfs/dbraw/zinc/10/65/30/809106530.db2.gz DEFSCHXATSNQKM-WCBMZHEXSA-N 0 2 251.286 0.734 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001261843351 809106533 /nfs/dbraw/zinc/10/65/33/809106533.db2.gz DEFSCHXATSNQKM-WCBMZHEXSA-N 0 2 251.286 0.734 20 30 CCEDLN Cc1nn(C)c(C)c1CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001263377662 809514390 /nfs/dbraw/zinc/51/43/90/809514390.db2.gz IRGFNWXGBKPBSX-GFCCVEGCSA-N 0 2 299.334 0.905 20 30 CCEDLN C#CC[N@@H+](C)C[C@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001265387311 809770624 /nfs/dbraw/zinc/77/06/24/809770624.db2.gz XOOSYRDIIQWNJE-GFCCVEGCSA-N 0 2 290.367 0.841 20 30 CCEDLN C#CC[N@H+](C)C[C@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001265387311 809770627 /nfs/dbraw/zinc/77/06/27/809770627.db2.gz XOOSYRDIIQWNJE-GFCCVEGCSA-N 0 2 290.367 0.841 20 30 CCEDLN O=C1NC(=O)C(=NNc2ccc(F)cc2F)C(=O)N1 ZINC000137248747 813466162 /nfs/dbraw/zinc/46/61/62/813466162.db2.gz XUNCZZJVNNYTLG-UHFFFAOYSA-N 0 2 268.179 0.099 20 30 CCEDLN N#CCCN1CC(Oc2[nH]c(=O)nc3ncsc32)C1 ZINC001227612285 814435270 /nfs/dbraw/zinc/43/52/70/814435270.db2.gz WSBDNQWAUOZRDJ-UHFFFAOYSA-N 0 2 277.309 0.769 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCc2ccccc2)c(C#N)c1=O ZINC001120792334 816222136 /nfs/dbraw/zinc/22/21/36/816222136.db2.gz TWSPTMWNLFXZPK-UHFFFAOYSA-N 0 2 284.319 0.990 20 30 CCEDLN C=C(C)C[NH+]1CC(NC(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC001031251299 816892136 /nfs/dbraw/zinc/89/21/36/816892136.db2.gz IXJPPVNPXCXIMA-UHFFFAOYSA-N 0 2 288.307 0.919 20 30 CCEDLN C#CCN1C[C@H]2OCCN(C(=O)C(F)C(F)(F)F)[C@H]2C1 ZINC001083088947 821139361 /nfs/dbraw/zinc/13/93/61/821139361.db2.gz KCXZBZGWXBWAHG-AEJSXWLSSA-N 0 2 294.248 0.432 20 30 CCEDLN CC#CC[N@H+](C)CCCN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001273501548 844395279 /nfs/dbraw/zinc/39/52/79/844395279.db2.gz LCZUPPKCIQIVJO-UHFFFAOYSA-N 0 2 278.356 0.841 20 30 CCEDLN CC#CC[N@@H+](C)CCCN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001273501548 844395285 /nfs/dbraw/zinc/39/52/85/844395285.db2.gz LCZUPPKCIQIVJO-UHFFFAOYSA-N 0 2 278.356 0.841 20 30 CCEDLN Cc1noc(NC(=O)C(CO)C(F)(F)F)c1C#N ZINC001183280824 843989470 /nfs/dbraw/zinc/98/94/70/843989470.db2.gz WRTBBKXNQVWJFG-ZCFIWIBFSA-N 0 2 263.175 0.964 20 30 CCEDLN Cc1noc(NC(=O)[C@@H](CO)C(F)(F)F)c1C#N ZINC001183280824 843989478 /nfs/dbraw/zinc/98/94/78/843989478.db2.gz WRTBBKXNQVWJFG-ZCFIWIBFSA-N 0 2 263.175 0.964 20 30 CCEDLN CCOC(=O)c1cncc(NS(=O)(=O)[C@@H](C)C#N)c1 ZINC001193105336 845979267 /nfs/dbraw/zinc/97/92/67/845979267.db2.gz UWPVOXNWKICGAG-QMMMGPOBSA-N 0 2 283.309 0.912 20 30 CCEDLN Cc1nc(C#N)cnc1NS(=O)(=O)C[C@H]1CCCO1 ZINC001193207649 846020410 /nfs/dbraw/zinc/02/04/10/846020410.db2.gz NDMIZJJPDMIUCS-SNVBAGLBSA-N 0 2 282.325 0.577 20 30 CCEDLN C#Cc1cc(NS(=O)(=O)c2cnc(C)n2C)ccn1 ZINC001198353999 847102026 /nfs/dbraw/zinc/10/20/26/847102026.db2.gz HIIYXMIYGZYPJH-UHFFFAOYSA-N 0 2 276.321 0.328 20 30 CCEDLN C=CCCC[N@@H+]1C[C@@H](O)[C@H](NC(=O)Cn2cc[nH+]c2)C1 ZINC001199405666 847325150 /nfs/dbraw/zinc/32/51/50/847325150.db2.gz ILSJLBOTKIZCNF-CHWSQXEVSA-N 0 2 278.356 0.011 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(OC)cc1 ZINC001251962615 847474402 /nfs/dbraw/zinc/47/44/02/847474402.db2.gz KXLFSVLHBPJALV-LLVKDONJSA-N 0 2 298.320 0.429 20 30 CCEDLN C#CC[NH2+]C/C=C\CNC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC001274047731 848319984 /nfs/dbraw/zinc/31/99/84/848319984.db2.gz GHFXWDFUWKCJMO-PLNGDYQASA-N 0 2 286.379 0.657 20 30 CCEDLN C#CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1cnc(C)[nH]1 ZINC001274575029 848510958 /nfs/dbraw/zinc/51/09/58/848510958.db2.gz AOJAKPKGMBBPQA-ZIAGYGMSSA-N 0 2 272.352 0.917 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1(NC(=O)C(F)C(F)(F)F)CC1 ZINC001393816091 912778656 /nfs/dbraw/zinc/77/86/56/912778656.db2.gz IEVRWWVUVFEWJX-RNFRBKRXSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1(NC(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001393816091 912778663 /nfs/dbraw/zinc/77/86/63/912778663.db2.gz IEVRWWVUVFEWJX-RNFRBKRXSA-N 0 2 295.236 0.811 20 30 CCEDLN C#CCN1C[C@@H]2C[C@H]1CN2C(=O)C(F)C(F)(F)F ZINC001032417048 897522915 /nfs/dbraw/zinc/52/29/15/897522915.db2.gz PMVDNRDREFNQRZ-XHNCKOQMSA-N 0 2 264.222 0.805 20 30 CCEDLN C#CCN1CCO[C@@](C)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001107956087 897599681 /nfs/dbraw/zinc/59/96/81/897599681.db2.gz GWUMAJRPGYUIDM-KOLCDFICSA-N 0 2 296.264 0.727 20 30 CCEDLN C#CCN1CCO[C@@](C)(CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001107956087 897599689 /nfs/dbraw/zinc/59/96/89/897599689.db2.gz GWUMAJRPGYUIDM-KOLCDFICSA-N 0 2 296.264 0.727 20 30 CCEDLN CCc1cnn2cc(NS(=O)(=O)[C@@H](C)C#N)cnc12 ZINC001193110663 900033223 /nfs/dbraw/zinc/03/32/23/900033223.db2.gz AONFNYYFHZAEDW-QMMMGPOBSA-N 0 2 279.325 0.945 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC001339539455 921756451 /nfs/dbraw/zinc/75/64/51/921756451.db2.gz MJWJYNPMZKCCKM-VHSXEESVSA-N 0 2 270.354 0.016 20 30 CCEDLN N#CC1CCN(C(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC001329699670 916135632 /nfs/dbraw/zinc/13/56/32/916135632.db2.gz XGLPFJRGIFLNCT-MRVPVSSYSA-N 0 2 266.326 0.305 20 30 CCEDLN C#CC[C@H](NC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625714 918326298 /nfs/dbraw/zinc/32/62/98/918326298.db2.gz YXRIIBOCLKFJAL-JOYOIKCWSA-N 0 2 290.323 0.383 20 30 CCEDLN C#CC[C@H](NC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625714 918326306 /nfs/dbraw/zinc/32/63/06/918326306.db2.gz YXRIIBOCLKFJAL-JOYOIKCWSA-N 0 2 290.323 0.383 20 30 CCEDLN C=CCCC[C@H]([NH3+])C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC001340838255 922232673 /nfs/dbraw/zinc/23/26/73/922232673.db2.gz HYBNHRPEKQTDAE-OLZOCXBDSA-N 0 2 269.389 0.507 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCCCC(N)=O ZINC001344043120 923537792 /nfs/dbraw/zinc/53/77/92/923537792.db2.gz GTQWGTFTMUAYGL-SECBINFHSA-N 0 2 276.296 0.357 20 30 CCEDLN N#CC(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1cccc(F)n1 ZINC001344699111 923668501 /nfs/dbraw/zinc/66/85/01/923668501.db2.gz SWTQCTAWPXIVRP-QNSHHTMESA-N 0 2 277.255 0.430 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCc3ccc(O)cc32)c(C#N)c1=O ZINC001421201557 924211239 /nfs/dbraw/zinc/21/12/39/924211239.db2.gz CCBNBQKXMXWWTP-GFCCVEGCSA-N 0 2 298.302 0.750 20 30 CCEDLN C[C@H](N(C)c1[nH]c(=O)n(C)c(=O)c1C#N)C(C)(C)C ZINC001347893449 924556371 /nfs/dbraw/zinc/55/63/71/924556371.db2.gz NURVJUXVXGWKBO-QMMMGPOBSA-N 0 2 264.329 0.816 20 30 CCEDLN CCC(CC)[C@H](O)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001472698157 926125028 /nfs/dbraw/zinc/12/50/28/926125028.db2.gz KONVTXHAILRMIY-SNVBAGLBSA-N 0 2 280.328 0.154 20 30 CCEDLN C=CCNS(=O)(=O)c1ccccc1NCC(=O)NOC ZINC001355346721 926245102 /nfs/dbraw/zinc/24/51/02/926245102.db2.gz WIUAIAVYXJELAZ-UHFFFAOYSA-N 0 2 299.352 0.240 20 30 CCEDLN C[C@@H](Cc1ccco1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413876547 926562459 /nfs/dbraw/zinc/56/24/59/926562459.db2.gz FTMNVKLAZMKZSG-QMMMGPOBSA-N 0 2 274.280 0.581 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@H]2c2ncc[nH]2)c(C#N)c1=O ZINC001413890243 926930584 /nfs/dbraw/zinc/93/05/84/926930584.db2.gz YMRPPEWDNYPYHJ-VIFPVBQESA-N 0 2 286.295 0.010 20 30 CCEDLN N#C[C@@H](CCc1ccccc1)C(=O)NCc1nnc(CO)[nH]1 ZINC001363485316 929289864 /nfs/dbraw/zinc/28/98/64/929289864.db2.gz YJNXBVOZFJNHLL-GFCCVEGCSA-N 0 2 299.334 0.686 20 30 CCEDLN CCn1ncc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)c1C ZINC001363739401 929536436 /nfs/dbraw/zinc/53/64/36/929536436.db2.gz PHYXSNZXPDARNP-UHFFFAOYSA-N 0 2 274.284 0.214 20 30 CCEDLN C[C@H](Cc1cccnc1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363751711 929544449 /nfs/dbraw/zinc/54/44/49/929544449.db2.gz WDDWNTIGIUCLFZ-SECBINFHSA-N 0 2 285.307 0.383 20 30 CCEDLN Cn1ncc(C(=O)[O-])c1C[NH2+]Cc1nc(C#N)cs1 ZINC001594583723 955994044 /nfs/dbraw/zinc/99/40/44/955994044.db2.gz YNYBFPXUFJSLQY-UHFFFAOYSA-N 0 2 277.309 0.736 20 30 CCEDLN C#CCN(CC(=O)[O-])C(=O)c1ccn2c(C)c[nH+]c2c1 ZINC001588418641 958182203 /nfs/dbraw/zinc/18/22/03/958182203.db2.gz ARWOOJVQNYJWSP-UHFFFAOYSA-N 0 2 271.276 0.803 20 30 CCEDLN C#CC[C@H](NC(=O)c1cc(-n2cc[nH+]c2)ccc1O)C(=O)[O-] ZINC001573303474 962677558 /nfs/dbraw/zinc/67/75/58/962677558.db2.gz ONCVTWPRBHUXER-LBPRGKRZSA-N 0 2 299.286 0.784 20 30 CCEDLN C=C(Cl)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC001573338728 962879723 /nfs/dbraw/zinc/87/97/23/962879723.db2.gz HGPREQPMSJWGEM-MNOVXSKESA-N 0 2 286.759 0.994 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC001573338728 962879734 /nfs/dbraw/zinc/87/97/34/962879734.db2.gz HGPREQPMSJWGEM-MNOVXSKESA-N 0 2 286.759 0.994 20 30 CCEDLN Cn1ncc(C(=O)[O-])c1C[NH+]1CCN(CCC#N)CC1 ZINC001605550723 973767985 /nfs/dbraw/zinc/76/79/85/973767985.db2.gz XFJSSNVTKJENQV-UHFFFAOYSA-N 0 2 277.328 0.150 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@@](C)(C(=O)[O-])c1ccc(F)cc1 ZINC001588483753 983521996 /nfs/dbraw/zinc/52/19/96/983521996.db2.gz GVQCRRVZNMUQPD-CQSZACIVSA-N 0 2 278.283 0.465 20 30 CCEDLN C=CCN1CC[C@H]([NH2+][C@@H](C(=O)[O-])c2cccc(O)c2)C1=O ZINC001588839060 984344184 /nfs/dbraw/zinc/34/41/84/984344184.db2.gz NULUAIGGYVYYOV-QWHCGFSZSA-N 0 2 290.319 0.894 20 30 CCEDLN C[N@H+](CC(=O)NCCC(=O)[O-])Cc1cc(C#N)cs1 ZINC001598391831 991635206 /nfs/dbraw/zinc/63/52/06/991635206.db2.gz QOMOYDZUHLTSRO-UHFFFAOYSA-N 0 2 281.337 0.642 20 30 CCEDLN C[N@@H+](CC(=O)NCCC(=O)[O-])Cc1cc(C#N)cs1 ZINC001598391831 991635213 /nfs/dbraw/zinc/63/52/13/991635213.db2.gz QOMOYDZUHLTSRO-UHFFFAOYSA-N 0 2 281.337 0.642 20 30 CCEDLN CCn1nc(C)c(C(=O)N=c2[nH][nH]cc2C#N)c1C ZINC000601641021 362337472 /nfs/dbraw/zinc/33/74/72/362337472.db2.gz LOLFCMZUOHOIEZ-UHFFFAOYSA-N 0 2 258.285 0.789 20 30 CCEDLN C=C[C@](C)(O)CC(=O)N1C[C@H](C)[C@@](C)(C(=O)OC)C1 ZINC000601711449 362361447 /nfs/dbraw/zinc/36/14/47/362361447.db2.gz NZIVVFDYGNTSKG-BPNCWPANSA-N 0 2 269.341 0.971 20 30 CCEDLN C[C@H]1CN(S(=O)(=O)c2ccc(C#N)o2)C[C@H]1O ZINC000344745034 137210856 /nfs/dbraw/zinc/21/08/56/137210856.db2.gz VOBRLOGGUPVWAD-IONNQARKSA-N 0 2 256.283 0.153 20 30 CCEDLN O=C(Cc1ccc2c(c1)CCO2)NC1=NC(=O)CN1 ZINC000056214179 348589332 /nfs/dbraw/zinc/58/93/32/348589332.db2.gz QMXYYVNPZIEQLO-UHFFFAOYSA-N 0 2 259.265 0.606 20 30 CCEDLN C[C@H](NC(=O)C(C)(C)C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000128229476 350188384 /nfs/dbraw/zinc/18/83/84/350188384.db2.gz RDIZSHBLOYLANY-ZETCQYMHSA-N 0 2 288.311 0.642 20 30 CCEDLN CCC(=O)N[C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000604437799 363196253 /nfs/dbraw/zinc/19/62/53/363196253.db2.gz HXRPREIUJHKBBU-LURJTMIESA-N 0 2 260.257 0.006 20 30 CCEDLN CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)N1C(=O)CC#N ZINC000338262946 355311971 /nfs/dbraw/zinc/31/19/71/355311971.db2.gz XPXLABXZVBSPAE-UWVGGRQHSA-N 0 2 282.296 0.386 20 30 CCEDLN COCC1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1 ZINC000359724661 356879918 /nfs/dbraw/zinc/87/99/18/356879918.db2.gz MOAXEFBDTSUHIU-UHFFFAOYSA-N 0 2 260.297 0.946 20 30 CCEDLN CCn1cnc(S(=O)(=O)Nc2ncc(C#N)s2)c1 ZINC000610725101 363604307 /nfs/dbraw/zinc/60/43/07/363604307.db2.gz FDBZXLFIZNYQPU-UHFFFAOYSA-N 0 2 283.338 0.454 20 30 CCEDLN N#Cc1ccc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)nn1 ZINC000585702033 359264664 /nfs/dbraw/zinc/26/46/64/359264664.db2.gz UQEKIRYOQACVRY-MRVPVSSYSA-N 0 2 271.284 0.556 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc(C)nnc2C)c1C#N ZINC000588715317 359333266 /nfs/dbraw/zinc/33/32/66/359333266.db2.gz CBHQGQQTOVVLCY-UHFFFAOYSA-N 0 2 256.269 0.671 20 30 CCEDLN Cc1nn(C)cc1S(=O)(=O)Nc1ncc(C#N)s1 ZINC000588944227 359350780 /nfs/dbraw/zinc/35/07/80/359350780.db2.gz UPPWQUWRCRUFHO-UHFFFAOYSA-N 0 2 283.338 0.279 20 30 CCEDLN Cc1c(S(=O)(=O)Nc2ncc(C#N)s2)cnn1C ZINC000589976735 359414109 /nfs/dbraw/zinc/41/41/09/359414109.db2.gz VJFPPHCUXUMZOV-UHFFFAOYSA-N 0 2 283.338 0.279 20 30 CCEDLN CCn1cc(S(=O)(=O)Nc2ncc(C#N)s2)nc1C ZINC000611247419 363696838 /nfs/dbraw/zinc/69/68/38/363696838.db2.gz PQECDOPEYYCNPA-UHFFFAOYSA-N 0 2 297.365 0.762 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCc3ncncc3C2)c1C#N ZINC000592948210 359992888 /nfs/dbraw/zinc/99/28/88/359992888.db2.gz VXQLAPRXORQLQR-SECBINFHSA-N 0 2 282.307 0.545 20 30 CCEDLN CCN(C(=O)Cc1n[nH]c(=NC)s1)[C@H](C)C#N ZINC000598361990 361397171 /nfs/dbraw/zinc/39/71/71/361397171.db2.gz UUOXWJRPKHQUHQ-SSDOTTSWSA-N 0 2 253.331 0.305 20 30 CCEDLN Cn1nncc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000616175466 365202737 /nfs/dbraw/zinc/20/27/37/365202737.db2.gz UBJHXFRNLNWPPY-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN C=CCCn1cc(C(=O)N(C)CC2N=NC(=O)O2)nn1 ZINC000622115094 367041701 /nfs/dbraw/zinc/04/17/01/367041701.db2.gz HPGCOSYSNBSNJG-UHFFFAOYSA-N 0 2 278.272 0.215 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2(C(=O)C3CC3)CC2)c1C#N ZINC000633666239 371666719 /nfs/dbraw/zinc/66/67/19/371666719.db2.gz HWCXYWOHQHPMFK-UHFFFAOYSA-N 0 2 258.281 0.710 20 30 CCEDLN C=CCCC(C)(C)CNC(=O)C(=O)N=c1nc(C)n(C)[nH]1 ZINC000635259985 372435615 /nfs/dbraw/zinc/43/56/15/372435615.db2.gz JEWUFHWLLYPUQQ-UHFFFAOYSA-N 0 2 293.371 0.593 20 30 CCEDLN C=CCC(C)(C)CNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640327011 376322899 /nfs/dbraw/zinc/32/28/99/376322899.db2.gz FEHMIWZPFALBJO-UHFFFAOYSA-N 0 2 291.355 0.982 20 30 CCEDLN C#CCNS(=O)(=O)C1CCN(C(=O)OCC)CC1 ZINC000266204426 190239879 /nfs/dbraw/zinc/23/98/79/190239879.db2.gz LORNPEZEJOLURV-UHFFFAOYSA-N 0 2 274.342 0.160 20 30 CCEDLN N#C[C@H]1CN(CC(=O)NOCc2ccccc2)CCO1 ZINC000093172569 389034496 /nfs/dbraw/zinc/03/44/96/389034496.db2.gz WSGVNOJHSALCBN-ZDUSSCGKSA-N 0 2 275.308 0.459 20 30 CCEDLN CC[C@@H](C#N)S(=O)(=O)Nc1cccnc1-n1cncn1 ZINC000360205111 389193624 /nfs/dbraw/zinc/19/36/24/389193624.db2.gz RBAUGKQYHVESLY-VIFPVBQESA-N 0 2 292.324 0.706 20 30 CCEDLN N#C[C@@H]1CN(C(=O)N=c2cccn[nH]2)CCN1C1CC1 ZINC000371985362 389441238 /nfs/dbraw/zinc/44/12/38/389441238.db2.gz SBRLVOYGDIIHGM-LLVKDONJSA-N 0 2 272.312 0.103 20 30 CCEDLN C=CCN(CCC#N)Cc1cc(=O)n2[nH]ccc2n1 ZINC000428831711 389722402 /nfs/dbraw/zinc/72/24/02/389722402.db2.gz DOVAFGHGLUCBLJ-UHFFFAOYSA-N 0 2 257.297 0.924 20 30 CCEDLN N#CCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)CC1 ZINC000182035510 389698081 /nfs/dbraw/zinc/69/80/81/389698081.db2.gz BPYXKYCFLGRXQY-UHFFFAOYSA-N 0 2 290.279 0.582 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NCc2cccc(C#N)c2)s1 ZINC000352423993 389808216 /nfs/dbraw/zinc/80/82/16/389808216.db2.gz PTYPMCPROGVCGS-UHFFFAOYSA-N 0 2 287.348 0.732 20 30 CCEDLN N#C[C@@H]1CN(CC(=O)NOCc2ccccc2)CCO1 ZINC000093172566 260512246 /nfs/dbraw/zinc/51/22/46/260512246.db2.gz WSGVNOJHSALCBN-CYBMUJFWSA-N 0 2 275.308 0.459 20 30 CCEDLN C[C@H]1CCC[C@](C#N)(NC(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000185676664 262065943 /nfs/dbraw/zinc/06/59/43/262065943.db2.gz FRXMPUBNAQOTPJ-UFBFGSQYSA-N 0 2 295.368 0.779 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000185729753 262308145 /nfs/dbraw/zinc/30/81/45/262308145.db2.gz PFIABGDYWKTVOM-MRVPVSSYSA-N 0 2 276.296 0.341 20 30 CCEDLN C=CC[C@H](CO)CNc1nc(CCOC)ns1 ZINC000340904158 263309250 /nfs/dbraw/zinc/30/92/50/263309250.db2.gz WPIXKDBBKISMRO-VIFPVBQESA-N 0 2 257.359 0.745 20 30 CCEDLN N#CC1(C(=O)NCCCc2n[nH]c(=O)[nH]2)CCCCC1 ZINC000080974247 264413037 /nfs/dbraw/zinc/41/30/37/264413037.db2.gz LKLDMAMDUMKHKA-UHFFFAOYSA-N 0 2 277.328 0.621 20 30 CCEDLN C=CCN(C(=O)N=c1cccn[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000343318148 264788546 /nfs/dbraw/zinc/78/85/46/264788546.db2.gz HRGGYKLUQPJERU-JTQLQIEISA-N 0 2 296.352 0.106 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCC[C@H](C(N)=O)C2)c1C#N ZINC000357231753 300889147 /nfs/dbraw/zinc/88/91/47/300889147.db2.gz MHNDABLEWYTOIW-IUCAKERBSA-N 0 2 275.312 0.242 20 30 CCEDLN N#C[C@]1(NC(=O)c2cc([N+](=O)[O-])ccc2O)CCOC1 ZINC000436940395 330689418 /nfs/dbraw/zinc/68/94/18/330689418.db2.gz WMRQGFPWFCWZNH-GFCCVEGCSA-N 0 2 277.236 0.713 20 30 CCEDLN C=CCCOCCNS(=O)(=O)NCC(F)(F)F ZINC000195436668 331173337 /nfs/dbraw/zinc/17/33/37/331173337.db2.gz UEOMZNATRCIDQQ-UHFFFAOYSA-N 0 2 276.280 0.565 20 30 CCEDLN C=CCn1cccc1C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000488746489 332023846 /nfs/dbraw/zinc/02/38/46/332023846.db2.gz DBXDPFUTKFVSKD-UHFFFAOYSA-N 0 2 275.312 0.860 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+]2C[C@@H](C)CC[C@H]2C)CC1 ZINC000490761059 332113312 /nfs/dbraw/zinc/11/33/12/332113312.db2.gz RGEVQHDNBVTWDZ-LSDHHAIUSA-N 0 2 277.412 0.884 20 30 CCEDLN C#CCNC(=O)C1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000491122447 332153077 /nfs/dbraw/zinc/15/30/77/332153077.db2.gz WGROSVHOQHHNHW-SECBINFHSA-N 0 2 294.248 0.875 20 30 CCEDLN C#CCNC(=O)C1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000491122447 332153078 /nfs/dbraw/zinc/15/30/78/332153078.db2.gz WGROSVHOQHHNHW-SECBINFHSA-N 0 2 294.248 0.875 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000491647720 332264173 /nfs/dbraw/zinc/26/41/73/332264173.db2.gz ZEFYLGIYVNNJCV-SECBINFHSA-N 0 2 276.248 0.775 20 30 CCEDLN C#CCN(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000491713543 332304576 /nfs/dbraw/zinc/30/45/76/332304576.db2.gz KAKVZRDLAYFXQQ-UHFFFAOYSA-N 0 2 258.237 0.141 20 30 CCEDLN C=C[C@@H]1OCCC[C@H]1NC(=O)N1CC[N@H+](C)C[C@H]1C[NH3+] ZINC000581121026 336010987 /nfs/dbraw/zinc/01/09/87/336010987.db2.gz CIIPPFRHKJNNDD-UPJWGTAASA-N 0 2 282.388 0.004 20 30 CCEDLN CC[C@@H]1C[C@H](C(=O)N=c2[nH][nH]c(C)c2C#N)CC(=O)N1 ZINC000357235785 535882418 /nfs/dbraw/zinc/88/24/18/535882418.db2.gz WXDWMJDGLHOACN-DTWKUNHWSA-N 0 2 275.312 0.255 20 30 CCEDLN C#CCn1cc(CNC(=O)c2cccc3[nH]nnc32)cn1 ZINC000791258138 581211789 /nfs/dbraw/zinc/21/17/89/581211789.db2.gz KIGMMZXOGIWVOT-UHFFFAOYSA-N 0 2 280.291 0.718 20 30 CCEDLN COCC#CCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C ZINC000786767120 581448264 /nfs/dbraw/zinc/44/82/64/581448264.db2.gz SROFCGYLVFKBSO-VIFPVBQESA-N 0 2 295.257 0.883 20 30 CCEDLN CN(CCNc1[nH+]cnc2c1cnn2CCC#N)C(=O)[O-] ZINC000739700822 581649802 /nfs/dbraw/zinc/64/98/02/581649802.db2.gz JSUWLPAPKPDGLS-UHFFFAOYSA-N 0 2 289.299 0.762 20 30 CCEDLN C[C@@](O)(CC(=O)Nc1nc(C#N)c(C#N)[nH]1)C1CC1 ZINC000756752669 581677295 /nfs/dbraw/zinc/67/72/95/581677295.db2.gz GWPXLWDJYMSHGE-GFCCVEGCSA-N 0 2 259.269 0.643 20 30 CCEDLN C=CCCOCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770862493 581775574 /nfs/dbraw/zinc/77/55/74/581775574.db2.gz NSDXWPDWFVYIGX-JTQLQIEISA-N 0 2 261.281 0.904 20 30 CCEDLN CCC(=O)N[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770861984 581775687 /nfs/dbraw/zinc/77/56/87/581775687.db2.gz KZBRORQKPQWREC-RKDXNWHRSA-N 0 2 276.296 0.226 20 30 CCEDLN N#C[C@@]1(NC(=O)C[C@H]2SC(=N)NC2=O)CCSC1 ZINC000742604835 581787512 /nfs/dbraw/zinc/78/75/12/581787512.db2.gz NTTRJNRWJGBWOL-LDWIPMOCSA-N 0 2 284.366 0.058 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)N1CCC[N@@H+](CC)CC1 ZINC000732095303 581802490 /nfs/dbraw/zinc/80/24/90/581802490.db2.gz DBLPUPWMSJWZGM-AWEZNQCLSA-N 0 2 263.385 0.638 20 30 CCEDLN C[N@H+](CCS(C)(=O)=O)[C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737449179 581960272 /nfs/dbraw/zinc/96/02/72/581960272.db2.gz NKJGDLICIOVPSM-LBPRGKRZSA-N 0 2 296.348 0.660 20 30 CCEDLN C[N@@H+](CCS(C)(=O)=O)[C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737449179 581960273 /nfs/dbraw/zinc/96/02/73/581960273.db2.gz NKJGDLICIOVPSM-LBPRGKRZSA-N 0 2 296.348 0.660 20 30 CCEDLN C#CCOc1ccc(C(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000774958508 582005161 /nfs/dbraw/zinc/00/51/61/582005161.db2.gz AUKBRYGEJFKQFH-UHFFFAOYSA-N 0 2 273.248 0.879 20 30 CCEDLN C#CCOc1ccccc1NC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000776095849 582050690 /nfs/dbraw/zinc/05/06/90/582050690.db2.gz NENVQQSRXWEYCL-UHFFFAOYSA-N 0 2 287.279 0.844 20 30 CCEDLN C=CCn1nnn(C[NH+]2CCC(C(=O)[O-])CC2)c1=S ZINC000738504234 582057376 /nfs/dbraw/zinc/05/73/76/582057376.db2.gz YPFFWAXSHNUUCS-UHFFFAOYSA-N 0 2 283.357 0.749 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1C[C@@]12CCOC2 ZINC000764781590 582068470 /nfs/dbraw/zinc/06/84/70/582068470.db2.gz DWYRJQWUZCDTSO-GPCCPHFNSA-N 0 2 273.292 0.738 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)Cc1cn2ccccc2[nH+]1 ZINC000739078870 582101614 /nfs/dbraw/zinc/10/16/14/582101614.db2.gz OLUGYDCXGJZKFV-UHFFFAOYSA-N 0 2 272.264 0.314 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)NCc1cccc(C#N)c1 ZINC000817772302 597476372 /nfs/dbraw/zinc/47/63/72/597476372.db2.gz SKDVNDSOKDFLJT-JTQLQIEISA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)NCc1cccc(C#N)c1 ZINC000817772302 597476374 /nfs/dbraw/zinc/47/63/74/597476374.db2.gz SKDVNDSOKDFLJT-JTQLQIEISA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCCCCn1cc[nH+]c1 ZINC000819832478 597636225 /nfs/dbraw/zinc/63/62/25/597636225.db2.gz BNMRJXKTLKMMJW-ZDUSSCGKSA-N 0 2 278.312 0.784 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@H](O)c1ccccc1 ZINC000833968760 605672946 /nfs/dbraw/zinc/67/29/46/605672946.db2.gz XUXFFJMYVWYUMJ-AGIUHOORSA-N 0 2 275.308 0.812 20 30 CCEDLN C#CC[C@H](CO)NC(=O)c1c(O)cc(F)cc1F ZINC000854544917 613057326 /nfs/dbraw/zinc/05/73/26/613057326.db2.gz YGCGSGSGJVGJMA-MRVPVSSYSA-N 0 2 255.220 0.784 20 30 CCEDLN C#C[C@@H](CC)NC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000922525104 613083339 /nfs/dbraw/zinc/08/33/39/613083339.db2.gz JIVOHHHOIAQHLJ-UWVGGRQHSA-N 0 2 277.328 0.811 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)/C=C/c2ccc(C(=O)[O-])o2)CC1 ZINC000911149975 613204428 /nfs/dbraw/zinc/20/44/28/613204428.db2.gz BXSBRQWEVFDQKB-GQCTYLIASA-N 0 2 288.303 0.768 20 30 CCEDLN C=C(Cl)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1CCCOC1 ZINC000901040341 613390174 /nfs/dbraw/zinc/39/01/74/613390174.db2.gz LEZNZJLJZYYVMQ-BDAKNGLRSA-N 0 2 296.776 0.081 20 30 CCEDLN C=C1[C@H](C(=O)NOCC2CC2)[C@H]1C(=O)NOCC1CC1 ZINC000908383760 613418221 /nfs/dbraw/zinc/41/82/21/613418221.db2.gz UXPWWZVXSDVROK-RYUDHWBXSA-N 0 2 280.324 0.704 20 30 CCEDLN C=C[C@@H](C)O[N-]C(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000824033188 613447266 /nfs/dbraw/zinc/44/72/66/613447266.db2.gz DZHQAUBUFSIHOB-UPJWGTAASA-N 0 2 284.356 0.489 20 30 CCEDLN C=CCCNC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000923222644 613568822 /nfs/dbraw/zinc/56/88/22/613568822.db2.gz NLHURMXZBOZFHE-SECBINFHSA-N 0 2 265.317 0.975 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825682425 613648082 /nfs/dbraw/zinc/64/80/82/613648082.db2.gz ZSSNUQYPSWOEFN-OLZOCXBDSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825682425 613648083 /nfs/dbraw/zinc/64/80/83/613648083.db2.gz ZSSNUQYPSWOEFN-OLZOCXBDSA-N 0 2 296.367 0.751 20 30 CCEDLN CCC(CC)/N=C1/NC(=O)[C@@H](CC(=O)NC)S1 ZINC000864345027 614530282 /nfs/dbraw/zinc/53/02/82/614530282.db2.gz MZQZAPILJPGOCL-MRVPVSSYSA-N 0 2 257.359 0.899 20 30 CCEDLN CCOCC[NH+]1CCN(C(=O)[C@@](C)(C#N)CC(=O)[O-])CC1 ZINC000820377637 615254308 /nfs/dbraw/zinc/25/43/08/615254308.db2.gz CHAVLMBQUUOHOU-CQSZACIVSA-N 0 2 297.355 0.172 20 30 CCEDLN CCc1cccc(C)c1NN=C1C(=O)NC(=O)NC1=O ZINC000921202373 615681603 /nfs/dbraw/zinc/68/16/03/615681603.db2.gz WROMDTNABKNUMV-UHFFFAOYSA-N 0 2 274.280 0.691 20 30 CCEDLN CN1CC[C@H]([NH2+][C@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830927920 616418420 /nfs/dbraw/zinc/41/84/20/616418420.db2.gz FCZRZYDSPWBBCR-RYUDHWBXSA-N 0 2 273.292 0.504 20 30 CCEDLN COC[C@H](C)C=Nn1c(C)cc(C)c(-c2nn[nH]n2)c1=O ZINC000821681790 617049520 /nfs/dbraw/zinc/04/95/20/617049520.db2.gz SAXWCHVUQZKCEX-MRVPVSSYSA-N 0 2 290.327 0.762 20 30 CCEDLN N#C[C@@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000928225674 631703529 /nfs/dbraw/zinc/70/35/29/631703529.db2.gz GLRHYRQSOFCXLO-YUMQZZPRSA-N 0 2 266.326 0.305 20 30 CCEDLN C=CC[NH+]1CC[C@]2(NC(=O)[C@@H]3C[N@@H+](C)CCO3)CCC[C@H]12 ZINC000990120916 633448831 /nfs/dbraw/zinc/44/88/31/633448831.db2.gz KXOTZLFQKCSEON-OFQRWUPVSA-N 0 2 293.411 0.616 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@@H](NC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001010633687 650248374 /nfs/dbraw/zinc/24/83/74/650248374.db2.gz BESZGJBIRHNSCF-SECBINFHSA-N 0 2 284.747 0.980 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@@H](NC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001010633687 650248376 /nfs/dbraw/zinc/24/83/76/650248376.db2.gz BESZGJBIRHNSCF-SECBINFHSA-N 0 2 284.747 0.980 20 30 CCEDLN O=C1NC(=O)C(=NNc2ccc(Cl)cc2F)C(=O)N1 ZINC000916626723 637912023 /nfs/dbraw/zinc/91/20/23/637912023.db2.gz ZUZIXDUCFQXRTM-UHFFFAOYSA-N 0 2 284.634 0.613 20 30 CCEDLN Cn1nncc1NN=Cc1cc([N+](=O)[O-])ccc1O ZINC000814982149 641087529 /nfs/dbraw/zinc/08/75/29/641087529.db2.gz YVMPPJXIMZTEMS-UHFFFAOYSA-N 0 2 262.229 0.875 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000844018355 643145322 /nfs/dbraw/zinc/14/53/22/643145322.db2.gz MAXFENDDZQNZJY-SVRRBLITSA-N 0 2 254.183 0.764 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC000844018355 643145326 /nfs/dbraw/zinc/14/53/26/643145326.db2.gz MAXFENDDZQNZJY-SVRRBLITSA-N 0 2 254.183 0.764 20 30 CCEDLN C[C@@H]1C(=O)N(N=Cc2cc([N+](=O)[O-])ccc2O)C(=O)N1C ZINC000857217344 644483619 /nfs/dbraw/zinc/48/36/19/644483619.db2.gz SDBHVYUGZHKSNF-SSDOTTSWSA-N 0 2 292.251 0.917 20 30 CCEDLN C[C@@H]1C[C@@H]1/N=C1/NC(=O)[C@@H](CC(=O)NC2CC2)S1 ZINC000864345490 645213399 /nfs/dbraw/zinc/21/33/99/645213399.db2.gz YGKNPNIQRFOFFY-BWVDBABLSA-N 0 2 267.354 0.651 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2C[C@H]3CCC[C@H]3O2)c1=O ZINC000871674634 646167644 /nfs/dbraw/zinc/16/76/44/646167644.db2.gz FQABKSVEKJHTMB-DVVUODLYSA-N 0 2 261.281 0.366 20 30 CCEDLN CSCC[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120898538 798957973 /nfs/dbraw/zinc/95/79/73/798957973.db2.gz CWIIOQKWIRCXHD-SSDOTTSWSA-N 0 2 268.342 0.499 20 30 CCEDLN C#CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)OC ZINC001141998240 800054952 /nfs/dbraw/zinc/05/49/52/800054952.db2.gz LZANWADUDIPPKF-JTQLQIEISA-N 0 2 292.247 0.595 20 30 CCEDLN N#CC1(NC(=O)c2c[nH]c3cccnc3c2=O)CCOCC1 ZINC001153863473 800680733 /nfs/dbraw/zinc/68/07/33/800680733.db2.gz OXPWVQIOJXYSHA-UHFFFAOYSA-N 0 2 298.302 0.726 20 30 CCEDLN O=C(NCCCS)c1c[nH]c2cccnc2c1=O ZINC001153861636 800681125 /nfs/dbraw/zinc/68/11/25/800681125.db2.gz HFASSNSIKHXQRP-UHFFFAOYSA-N 0 2 263.322 0.973 20 30 CCEDLN C=CC(C)(C)C(=O)NC[C@@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001276899200 804980003 /nfs/dbraw/zinc/98/00/03/804980003.db2.gz NQDZSFVQSYVDJR-VIFPVBQESA-N 0 2 279.344 0.413 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)NCCCCC#N ZINC001251646606 807692062 /nfs/dbraw/zinc/69/20/62/807692062.db2.gz WNZMMOXJTSINQS-UHFFFAOYSA-N 0 2 287.323 0.684 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccccc1C ZINC001254661495 808271139 /nfs/dbraw/zinc/27/11/39/808271139.db2.gz OJVBSUINNPTIGF-JTQLQIEISA-N 0 2 282.321 0.729 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1cc(C#N)cc(OC)c1 ZINC001259026648 808724192 /nfs/dbraw/zinc/72/41/92/808724192.db2.gz PQNKZFIEZQASMO-UHFFFAOYSA-N 0 2 284.293 0.482 20 30 CCEDLN C[C@@H]1CCC[C@@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262695136 809397275 /nfs/dbraw/zinc/39/72/75/809397275.db2.gz RKNKOSVYGFQIAB-RKDXNWHRSA-N 0 2 262.313 0.793 20 30 CCEDLN C=C(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035342770 819481934 /nfs/dbraw/zinc/48/19/34/819481934.db2.gz LRAHTSDVDONYOZ-NSHDSACASA-N 0 2 294.355 0.430 20 30 CCEDLN C=C(C)C[N@H+]1CCO[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035342770 819481939 /nfs/dbraw/zinc/48/19/39/819481939.db2.gz LRAHTSDVDONYOZ-NSHDSACASA-N 0 2 294.355 0.430 20 30 CCEDLN C=CC[N@H+]1CC[C@H]1CN(C)C(=O)c1n[nH]c(C)c1[O-] ZINC001085550112 821785487 /nfs/dbraw/zinc/78/54/87/821785487.db2.gz LLGYQFDYIRHJNX-JTQLQIEISA-N 0 2 264.329 0.756 20 30 CCEDLN C=CC[N@@H+]1CC[C@H]1CN(C)C(=O)c1n[nH]c(C)c1[O-] ZINC001085550112 821785490 /nfs/dbraw/zinc/78/54/90/821785490.db2.gz LLGYQFDYIRHJNX-JTQLQIEISA-N 0 2 264.329 0.756 20 30 CCEDLN N#C[C@H](Cc1ccc(O)cc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001183613390 844056761 /nfs/dbraw/zinc/05/67/61/844056761.db2.gz NKYLCGUGTVQHER-VIFPVBQESA-N 0 2 287.279 0.215 20 30 CCEDLN Cc1noc(NC(=O)C(CO)C(F)(F)F)c1C#N ZINC001183280822 843989669 /nfs/dbraw/zinc/98/96/69/843989669.db2.gz WRTBBKXNQVWJFG-LURJTMIESA-N 0 2 263.175 0.964 20 30 CCEDLN Cc1noc(NC(=O)[C@H](CO)C(F)(F)F)c1C#N ZINC001183280822 843989673 /nfs/dbraw/zinc/98/96/73/843989673.db2.gz WRTBBKXNQVWJFG-LURJTMIESA-N 0 2 263.175 0.964 20 30 CCEDLN Cc1nc(C#N)c(NC(=O)C(CO)C(F)(F)F)o1 ZINC001183281824 843991203 /nfs/dbraw/zinc/99/12/03/843991203.db2.gz XTAGMRDKBAJENI-YFKPBYRVSA-N 0 2 263.175 0.964 20 30 CCEDLN Cc1nc(C#N)c(NC(=O)[C@H](CO)C(F)(F)F)o1 ZINC001183281824 843991210 /nfs/dbraw/zinc/99/12/10/843991210.db2.gz XTAGMRDKBAJENI-YFKPBYRVSA-N 0 2 263.175 0.964 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cn(-c3ccccc3)nn2)c1=O ZINC001189575015 845173046 /nfs/dbraw/zinc/17/30/46/845173046.db2.gz QWAHBPJMPYNIGM-UHFFFAOYSA-N 0 2 294.274 0.037 20 30 CCEDLN N#C[C@@H]1CNCCN1C(=O)c1ccc(O)c(F)c1F ZINC001192833554 845917774 /nfs/dbraw/zinc/91/77/74/845917774.db2.gz XJAJKEWQCQPJPK-SSDOTTSWSA-N 0 2 267.235 0.608 20 30 CCEDLN N=C(c1nonc1N)N(O)C(=O)c1cc(F)c(O)cc1F ZINC001192852888 845923424 /nfs/dbraw/zinc/92/34/24/845923424.db2.gz MVVJNFNCUDJDID-UHFFFAOYSA-N 0 2 299.193 0.493 20 30 CCEDLN N#CCS(=O)(=O)Nc1cnc(OCC2CCC2)nc1 ZINC001192950646 845933191 /nfs/dbraw/zinc/93/31/91/845933191.db2.gz AQQPJUGQRZMWSE-UHFFFAOYSA-N 0 2 282.325 0.921 20 30 CCEDLN Cc1c(NS(=O)(=O)[C@H](C)C#N)cnn1[C@H]1CCOC1 ZINC001193112345 845981570 /nfs/dbraw/zinc/98/15/70/845981570.db2.gz RGYLERUJDQOOOL-SCZZXKLOSA-N 0 2 284.341 0.807 20 30 CCEDLN Cn1ncc(NS(=O)(=O)C[C@H]2CCCO2)c1C#N ZINC001193212416 846021748 /nfs/dbraw/zinc/02/17/48/846021748.db2.gz CCTMTTGMZQGAEP-MRVPVSSYSA-N 0 2 270.314 0.212 20 30 CCEDLN Cc1[nH][nH]c(=O)c1CCNC(=O)c1cccc(C#N)c1O ZINC001193658027 846139544 /nfs/dbraw/zinc/13/95/44/846139544.db2.gz QEWSMVBZKZJPFU-UHFFFAOYSA-N 0 2 286.291 0.974 20 30 CCEDLN CCN(CC[NH2+]CC#CCOC)C(=O)Cc1[nH]cc[nH+]1 ZINC001273681290 846343897 /nfs/dbraw/zinc/34/38/97/846343897.db2.gz QGICXXZCWLFFJV-UHFFFAOYSA-N 0 2 278.356 0.040 20 30 CCEDLN COc1ccc(S(=O)(=O)Nc2cnc(C#N)nc2)cn1 ZINC001195684869 846598212 /nfs/dbraw/zinc/59/82/12/846598212.db2.gz QVNXILYMAYJJRG-UHFFFAOYSA-N 0 2 291.292 0.553 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)Cc2cccnc2)CCC1=O ZINC001197444359 846902634 /nfs/dbraw/zinc/90/26/34/846902634.db2.gz SGEGZEOFSRAILK-LLVKDONJSA-N 0 2 279.321 0.326 20 30 CCEDLN CC(C)C#CC(=O)NC[C@@H](C)[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001275817788 848834459 /nfs/dbraw/zinc/83/44/59/848834459.db2.gz DTVIORYXBMZHFM-SNVBAGLBSA-N 0 2 279.344 0.106 20 30 CCEDLN CC(C)C#CC(=O)NC[C@@H](C)[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001275817788 848834464 /nfs/dbraw/zinc/83/44/64/848834464.db2.gz DTVIORYXBMZHFM-SNVBAGLBSA-N 0 2 279.344 0.106 20 30 CCEDLN CC#CC[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)c1ncn[nH]1)C2 ZINC001098068134 853899028 /nfs/dbraw/zinc/89/90/28/853899028.db2.gz SHXXEBNKBLJYBD-MXWKQRLJSA-N 0 2 259.313 0.163 20 30 CCEDLN CC#CC[N@@H+]1C[C@@H]2CCC[C@]2(NC(=O)c2nc[nH]n2)C1 ZINC001099083329 854912558 /nfs/dbraw/zinc/91/25/58/854912558.db2.gz HCWVUMXIPBCLQZ-FZMZJTMJSA-N 0 2 273.340 0.412 20 30 CCEDLN C=CC[C@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(=O)OCC ZINC001116567025 855788700 /nfs/dbraw/zinc/78/87/00/855788700.db2.gz ARJWHPJRYLKYQE-YUMQZZPRSA-N 0 2 299.352 0.167 20 30 CCEDLN C[C@@H]1C[C@H](C)CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001412917453 902357308 /nfs/dbraw/zinc/35/73/08/902357308.db2.gz LFRBFVSACHAYHK-NXEZZACHSA-N 0 2 276.340 0.818 20 30 CCEDLN Cc1ccc(NC(=O)Cn2c(=O)[nH]cc(C#N)c2=O)cc1C ZINC001412921065 902359058 /nfs/dbraw/zinc/35/90/58/902359058.db2.gz HIXGRDHRMZPOPH-UHFFFAOYSA-N 0 2 298.302 0.664 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@@H](C)CCCNC(=O)c1[nH]ncc1F ZINC001280864178 904163019 /nfs/dbraw/zinc/16/30/19/904163019.db2.gz JPJIGFKWYVRMJD-BDAKNGLRSA-N 0 2 295.318 0.723 20 30 CCEDLN C#CC1(Nc2[nH]c(=O)n(C)c(=O)c2C#N)CCCC1 ZINC001337252187 921224997 /nfs/dbraw/zinc/22/49/97/921224997.db2.gz FYLQQZGPPFZZRW-UHFFFAOYSA-N 0 2 258.281 0.303 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@H](CF)C2)c(C#N)c1=O ZINC001338078070 921360948 /nfs/dbraw/zinc/36/09/48/921360948.db2.gz OMQBRKUNMLSHOP-MRVPVSSYSA-N 0 2 266.276 0.131 20 30 CCEDLN C#CCNC(=O)c1ccc(CNC(=O)C(F)(F)F)o1 ZINC001329721108 916146870 /nfs/dbraw/zinc/14/68/70/916146870.db2.gz ALJAFBYDXQNHFD-UHFFFAOYSA-N 0 2 274.198 0.821 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC001332613864 918311505 /nfs/dbraw/zinc/31/15/05/918311505.db2.gz OMXYVMNXGIEJJE-NXEZZACHSA-N 0 2 263.297 0.591 20 30 CCEDLN C=CCCC(=O)NCC1=CC[N@H+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001333304776 918789959 /nfs/dbraw/zinc/78/99/59/918789959.db2.gz QAYRMCGSVBAUPA-UHFFFAOYSA-N 0 2 291.355 0.725 20 30 CCEDLN C=CCCC(=O)NCC1=CC[N@@H+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001333304776 918789974 /nfs/dbraw/zinc/78/99/74/918789974.db2.gz QAYRMCGSVBAUPA-UHFFFAOYSA-N 0 2 291.355 0.725 20 30 CCEDLN CN(c1[nH]c(=O)n(C)c(=O)c1C#N)C1CCCCC1 ZINC001336440282 920774749 /nfs/dbraw/zinc/77/47/49/920774749.db2.gz YVHKIKZNNISXME-UHFFFAOYSA-N 0 2 262.313 0.714 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC(C)(C)C2(C)C)c(C#N)c1=O ZINC001336535782 920820719 /nfs/dbraw/zinc/82/07/19/920820719.db2.gz UMROEEXPZGOWLQ-UHFFFAOYSA-N 0 2 262.313 0.570 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC3(CCC3)C2)c(C#N)c1=O ZINC001336542522 920823544 /nfs/dbraw/zinc/82/35/44/920823544.db2.gz HDNPNGZIGFQVHK-UHFFFAOYSA-N 0 2 260.297 0.326 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCC[C@@H](F)C2)c(C#N)c1=O ZINC001336659842 920908127 /nfs/dbraw/zinc/90/81/27/920908127.db2.gz FTXNZUMJOAFEJQ-HTQZYQBOSA-N 0 2 266.276 0.638 20 30 CCEDLN CCO[C@@H]1CCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001421151505 924179927 /nfs/dbraw/zinc/17/99/27/924179927.db2.gz DOCOGKLOIMQDQV-NXEZZACHSA-N 0 2 278.312 0.315 20 30 CCEDLN COCCn1cc(C(=O)C(C#N)c2cccc(F)n2)nn1 ZINC001347576245 924484351 /nfs/dbraw/zinc/48/43/51/924484351.db2.gz VOKDAEVVOIKVLR-SECBINFHSA-N 0 2 289.270 0.949 20 30 CCEDLN CC[C@H]1[C@H](C)CCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348096871 924594976 /nfs/dbraw/zinc/59/49/76/924594976.db2.gz HWMSTVAUQZWOKE-SCZZXKLOSA-N 0 2 262.313 0.570 20 30 CCEDLN CCn1ccnc1C(C#N)C(=O)[C@H](COC)OC ZINC001349701951 925026978 /nfs/dbraw/zinc/02/69/78/925026978.db2.gz LGVHZBGHSUPJRL-ZJUUUORDSA-N 0 2 251.286 0.741 20 30 CCEDLN C[NH+](C)C[C@H](NCc1ccc(C#N)c(F)c1)C(=O)[O-] ZINC001350666332 925252103 /nfs/dbraw/zinc/25/21/03/925252103.db2.gz HMJYSDFZMWKIGG-LBPRGKRZSA-N 0 2 265.288 0.802 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2nccnc2Cl)c(C#N)c1=O ZINC001413887566 925996800 /nfs/dbraw/zinc/99/68/00/925996800.db2.gz GNIOFSMNFIGLRH-UHFFFAOYSA-N 0 2 292.686 0.001 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2ccc(F)cc2F)c1=O ZINC001413928459 926925460 /nfs/dbraw/zinc/92/54/60/926925460.db2.gz HIZZTHWHXYJWLD-UHFFFAOYSA-N 0 2 291.213 0.569 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)Nc2cn[nH]n2)cc1C#N ZINC001362505200 928110131 /nfs/dbraw/zinc/11/01/31/928110131.db2.gz KTKHZNBRWHLVFP-UHFFFAOYSA-N 0 2 276.281 0.751 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2ccc(C#N)cc2)c(C#N)c1=O ZINC001363724634 929523501 /nfs/dbraw/zinc/52/35/01/929523501.db2.gz BQPJBCIGPWJWDG-UHFFFAOYSA-N 0 2 281.275 0.429 20 30 CCEDLN COc1ccccc1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363734313 929533031 /nfs/dbraw/zinc/53/30/31/929533031.db2.gz IYIJEVRTQZMXHQ-UHFFFAOYSA-N 0 2 286.291 0.566 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CCC[C@@]3(CCOC3)O2)c1=O ZINC001363761222 929551935 /nfs/dbraw/zinc/55/19/35/929551935.db2.gz NDQLIMQKIVPXBT-RISCZKNCSA-N 0 2 291.307 0.136 20 30 CCEDLN CC[C@@H](CNC(=O)c1[nH]ncc1F)NC(=O)[C@@H](C)C#N ZINC001375226965 930823669 /nfs/dbraw/zinc/82/36/69/930823669.db2.gz NZDPGQVUCPBABZ-YUMQZZPRSA-N 0 2 281.291 0.333 20 30 CCEDLN CCC[N@@H+](CC(=O)[O-])Cn1cc2c(c(C#N)c1=O)CCC2 ZINC001589669650 949919993 /nfs/dbraw/zinc/91/99/93/949919993.db2.gz KWBSHQSFXGYEQH-UHFFFAOYSA-N 0 2 289.335 0.963 20 30 CCEDLN CCC[N@H+](CC(=O)[O-])Cn1cc2c(c(C#N)c1=O)CCC2 ZINC001589669650 949920012 /nfs/dbraw/zinc/92/00/12/949920012.db2.gz KWBSHQSFXGYEQH-UHFFFAOYSA-N 0 2 289.335 0.963 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 ZINC001602820388 971624660 /nfs/dbraw/zinc/62/46/60/971624660.db2.gz VBAVRJQNRWILIB-XPTSAGLGSA-N 0 2 279.340 0.732 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 ZINC001602820388 971624664 /nfs/dbraw/zinc/62/46/64/971624664.db2.gz VBAVRJQNRWILIB-XPTSAGLGSA-N 0 2 279.340 0.732 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(F)cc1 ZINC001588465593 958506403 /nfs/dbraw/zinc/50/64/03/958506403.db2.gz VIXQYKSJJGMQFW-LBPRGKRZSA-N 0 2 266.272 0.843 20 30 CCEDLN N#Cc1cc(C[N@@H+]2C[C@@H](O)C[C@@H]2C(=O)[O-])ccc1F ZINC000236577039 960711306 /nfs/dbraw/zinc/71/13/06/960711306.db2.gz MAUAJMXELJPIPW-CMPLNLGQSA-N 0 2 264.256 0.717 20 30 CCEDLN N#Cc1cc(C[N@H+]2C[C@@H](O)C[C@@H]2C(=O)[O-])ccc1F ZINC000236577039 960711318 /nfs/dbraw/zinc/71/13/18/960711318.db2.gz MAUAJMXELJPIPW-CMPLNLGQSA-N 0 2 264.256 0.717 20 30 CCEDLN COC(=O)CC[N@H+](CC(=O)[O-])Cc1cc(C#N)ccn1 ZINC001574060978 962203600 /nfs/dbraw/zinc/20/36/00/962203600.db2.gz BMUSNEXDTSCDEZ-UHFFFAOYSA-N 0 2 277.280 0.403 20 30 CCEDLN COC(=O)CC[N@@H+](CC(=O)[O-])Cc1cc(C#N)ccn1 ZINC001574060978 962203614 /nfs/dbraw/zinc/20/36/14/962203614.db2.gz BMUSNEXDTSCDEZ-UHFFFAOYSA-N 0 2 277.280 0.403 20 30 CCEDLN C=C(Cl)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1 ZINC001573338727 962879237 /nfs/dbraw/zinc/87/92/37/962879237.db2.gz HGPREQPMSJWGEM-GHMZBOCLSA-N 0 2 286.759 0.994 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1 ZINC001573338727 962879242 /nfs/dbraw/zinc/87/92/42/962879242.db2.gz HGPREQPMSJWGEM-GHMZBOCLSA-N 0 2 286.759 0.994 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@H](N(CC)C(=O)CNC(=O)[O-])C1 ZINC001573338982 962883941 /nfs/dbraw/zinc/88/39/41/962883941.db2.gz LPGHZPNDYKHDJZ-JTQLQIEISA-N 0 2 289.763 0.929 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@H](N(CC)C(=O)CNC(=O)[O-])C1 ZINC001573338982 962883953 /nfs/dbraw/zinc/88/39/53/962883953.db2.gz LPGHZPNDYKHDJZ-JTQLQIEISA-N 0 2 289.763 0.929 20 30 CCEDLN C=CCN1CCN(C[N@@H+](CCC)CC(=O)[O-])C1=O ZINC001609636828 970429958 /nfs/dbraw/zinc/42/99/58/970429958.db2.gz JPOAJBGNIVBITR-UHFFFAOYSA-N 0 2 255.318 0.664 20 30 CCEDLN C=CCN1CCN(C[N@H+](CCC)CC(=O)[O-])C1=O ZINC001609636828 970429961 /nfs/dbraw/zinc/42/99/61/970429961.db2.gz JPOAJBGNIVBITR-UHFFFAOYSA-N 0 2 255.318 0.664 20 30 CCEDLN C#CC[C@@H]([NH2+]Cc1cc(C(=O)OCC)no1)C(=O)[O-] ZINC001588423019 983449852 /nfs/dbraw/zinc/44/98/52/983449852.db2.gz UMEXTPQVHWZJHQ-SECBINFHSA-N 0 2 266.253 0.417 20 30 CCEDLN C#CC[N@@H+](CC(=O)NCCC(=O)[O-])Cc1ccc(F)cc1 ZINC001588465871 983497069 /nfs/dbraw/zinc/49/70/69/983497069.db2.gz LEGAXIIAINGQGO-UHFFFAOYSA-N 0 2 292.310 0.852 20 30 CCEDLN C#CC[N@H+](CC(=O)NCCC(=O)[O-])Cc1ccc(F)cc1 ZINC001588465871 983497072 /nfs/dbraw/zinc/49/70/72/983497072.db2.gz LEGAXIIAINGQGO-UHFFFAOYSA-N 0 2 292.310 0.852 20 30 CCEDLN C=C[C@H](C(=O)OC)[NH+]1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC001588671727 983822098 /nfs/dbraw/zinc/82/20/98/983822098.db2.gz HJTNINNPOMQVTC-VHSXEESVSA-N 0 2 253.298 0.901 20 30 CCEDLN C=CCN1CC[C@@H]([N@H+](C)Cc2cccc(C(=O)[O-])n2)C1=O ZINC001588839434 984347045 /nfs/dbraw/zinc/34/70/45/984347045.db2.gz RHUVPXHHLGWETD-CYBMUJFWSA-N 0 2 289.335 0.999 20 30 CCEDLN C=CCN1CC[C@@H]([N@@H+](C)Cc2cccc(C(=O)[O-])n2)C1=O ZINC001588839434 984347048 /nfs/dbraw/zinc/34/70/48/984347048.db2.gz RHUVPXHHLGWETD-CYBMUJFWSA-N 0 2 289.335 0.999 20 30 CCEDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1CCO[C@H](C)C#N ZINC001598762099 995787716 /nfs/dbraw/zinc/78/77/16/995787716.db2.gz TYJLNLBMCBENQT-VWYCJHECSA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@H+]1CCO[C@H](C)C#N ZINC001598762099 995787721 /nfs/dbraw/zinc/78/77/21/995787721.db2.gz TYJLNLBMCBENQT-VWYCJHECSA-N 0 2 284.312 0.253 20 30 CCEDLN C[C@@H]1[C@@H](C(=O)[O-])CC[N@@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168701 998650887 /nfs/dbraw/zinc/65/08/87/998650887.db2.gz XKAWCENJTDMKKO-BDAKNGLRSA-N 0 2 295.368 0.770 20 30 CCEDLN C[C@@H]1[C@@H](C(=O)[O-])CC[N@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168701 998650890 /nfs/dbraw/zinc/65/08/90/998650890.db2.gz XKAWCENJTDMKKO-BDAKNGLRSA-N 0 2 295.368 0.770 20 30 CCEDLN C[C@@H]1[C@H](C(=O)[O-])CC[N@@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168706 998651302 /nfs/dbraw/zinc/65/13/02/998651302.db2.gz XKAWCENJTDMKKO-RKDXNWHRSA-N 0 2 295.368 0.770 20 30 CCEDLN C[C@@H]1[C@H](C(=O)[O-])CC[N@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168706 998651305 /nfs/dbraw/zinc/65/13/05/998651305.db2.gz XKAWCENJTDMKKO-RKDXNWHRSA-N 0 2 295.368 0.770 20 30 CCEDLN CO[C@@H](C)c1nsc(NCCn2cnc(C#N)n2)n1 ZINC000343535173 137140340 /nfs/dbraw/zinc/14/03/40/137140340.db2.gz YKCYCMNTPMNCKQ-ZETCQYMHSA-N 0 2 279.329 0.243 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2cnn(CCO)c2)cc1 ZINC000067659940 348780756 /nfs/dbraw/zinc/78/07/56/348780756.db2.gz OOUWXCWFTYQDIV-UHFFFAOYSA-N 0 2 292.320 0.548 20 30 CCEDLN C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000128229693 350188829 /nfs/dbraw/zinc/18/88/29/350188829.db2.gz RDIZSHBLOYLANY-SSDOTTSWSA-N 0 2 288.311 0.642 20 30 CCEDLN C=CCOCCCNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000618526725 366038272 /nfs/dbraw/zinc/03/82/72/366038272.db2.gz RIIRDCHDZBUORY-UHFFFAOYSA-N 0 2 272.330 0.311 20 30 CCEDLN CCOC(=O)NCCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000269866288 352881234 /nfs/dbraw/zinc/88/12/34/352881234.db2.gz SHEYUZUKDTZGSB-UHFFFAOYSA-N 0 2 290.283 0.618 20 30 CCEDLN C#CCCCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000156442665 188262591 /nfs/dbraw/zinc/26/25/91/188262591.db2.gz HICOGPCWEODFBW-UHFFFAOYSA-N 0 2 286.291 0.145 20 30 CCEDLN C[C@@H](C(=O)Nc1ccc2nn[nH]c2c1)n1cnc(C#N)n1 ZINC000337036068 355253609 /nfs/dbraw/zinc/25/36/09/355253609.db2.gz GNCOHUPIFDHCEY-ZETCQYMHSA-N 0 2 282.267 0.621 20 30 CCEDLN COC(=O)Cc1occc1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000356175598 356716163 /nfs/dbraw/zinc/71/61/63/356716163.db2.gz ZYOKJNIOPMMWPN-UHFFFAOYSA-N 0 2 288.263 0.573 20 30 CCEDLN Cc1ncncc1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000359728562 356880054 /nfs/dbraw/zinc/88/00/54/356880054.db2.gz XVAUIZXSXIIHFN-UHFFFAOYSA-N 0 2 268.280 0.931 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CCn2ccnc2C1 ZINC000377087668 357536302 /nfs/dbraw/zinc/53/63/02/357536302.db2.gz APJKBXNLTPFBRA-SNVBAGLBSA-N 0 2 296.334 0.978 20 30 CCEDLN C=CCCN(C)C(=O)C(=O)N1CCN(C(=O)OCC)CC1 ZINC000297546919 200224171 /nfs/dbraw/zinc/22/41/71/200224171.db2.gz PGUJZMLJZQILLJ-UHFFFAOYSA-N 0 2 297.355 0.322 20 30 CCEDLN CCc1nc([C@@H](C)NC(=O)N=c2[nH]n(C)cc2C#N)n[nH]1 ZINC000611195590 363679008 /nfs/dbraw/zinc/67/90/08/363679008.db2.gz OFVCQSNPCDTKAZ-SSDOTTSWSA-N 0 2 288.315 0.277 20 30 CCEDLN CC[C@@](C)(C#N)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000593340772 360068854 /nfs/dbraw/zinc/06/88/54/360068854.db2.gz WCBUFOJOCWHGSX-LBPRGKRZSA-N 0 2 261.285 0.136 20 30 CCEDLN C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cscn1 ZINC000596428776 360892011 /nfs/dbraw/zinc/89/20/11/360892011.db2.gz CNNHCOYHZZIJBJ-ZETCQYMHSA-N 0 2 291.336 0.585 20 30 CCEDLN N#Cc1c(Cl)nsc1NCc1n[nH]c(=O)[nH]1 ZINC000301796450 201201484 /nfs/dbraw/zinc/20/14/84/201201484.db2.gz UJNVXWFCKOHQIN-UHFFFAOYSA-N 0 2 256.678 0.692 20 30 CCEDLN C=CCC[C@H]1NC(=O)N(Cc2nnc(COC)[nH]2)C1=O ZINC000656834734 412856776 /nfs/dbraw/zinc/85/67/76/412856776.db2.gz ZSRBHXNRZYPXKG-MRVPVSSYSA-N 0 2 279.300 0.338 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@H](C)CN2CC[NH+](C)CC2)nn1 ZINC000657353079 412968835 /nfs/dbraw/zinc/96/88/35/412968835.db2.gz DRFZTCUQOBOTBY-CQSZACIVSA-N 0 2 292.431 0.580 20 30 CCEDLN C=CCN(CC=C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000097029294 389065977 /nfs/dbraw/zinc/06/59/77/389065977.db2.gz HBFIZEQNRYKMQD-UHFFFAOYSA-N 0 2 286.291 0.838 20 30 CCEDLN CC[C@@H](C#N)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000172638388 389491833 /nfs/dbraw/zinc/49/18/33/389491833.db2.gz RKOHAXJXBSXYTR-ZETCQYMHSA-N 0 2 287.279 0.364 20 30 CCEDLN CC(=O)Nc1nc(C(=O)N=c2[nH][nH]c(C)c2C#N)cs1 ZINC000431686668 389864762 /nfs/dbraw/zinc/86/47/62/389864762.db2.gz SBOPISBZTAYJDG-UHFFFAOYSA-N 0 2 290.308 0.679 20 30 CCEDLN COCCn1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000440307068 390034942 /nfs/dbraw/zinc/03/49/42/390034942.db2.gz OAVPAYPFOQVTMA-UHFFFAOYSA-N 0 2 285.267 0.248 20 30 CCEDLN CCn1cc(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000554500150 390428699 /nfs/dbraw/zinc/42/86/99/390428699.db2.gz RYKQOCVDNZWLTQ-UHFFFAOYSA-N 0 2 269.268 0.551 20 30 CCEDLN CCOC(=O)N[C@@H](C(=O)N=c1[nH][nH]c(C)c1C#N)C(C)C ZINC000497263789 390445751 /nfs/dbraw/zinc/44/57/51/390445751.db2.gz LCTOTIQCKIKWAC-SNVBAGLBSA-N 0 2 293.327 0.721 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc1C#N ZINC000527271230 390699761 /nfs/dbraw/zinc/69/97/61/390699761.db2.gz HJRMFJWSRDPTSL-MYJAWHEDSA-N 0 2 291.332 0.755 20 30 CCEDLN CCn1ncc(C#N)c1NS(=O)(=O)C[C@H](OC)C1CC1 ZINC000572602420 390791749 /nfs/dbraw/zinc/79/17/49/390791749.db2.gz PDKIYNALAOOMHC-NSHDSACASA-N 0 2 298.368 0.941 20 30 CCEDLN CCc1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)c(C)nn1 ZINC000577975286 390856452 /nfs/dbraw/zinc/85/64/52/390856452.db2.gz GJZUNAOBUYLMGC-UHFFFAOYSA-N 0 2 270.296 0.925 20 30 CCEDLN CC1(c2nc(=NC(=O)Cn3cnc(C#N)n3)s[nH]2)CC1 ZINC000529697508 390852586 /nfs/dbraw/zinc/85/25/86/390852586.db2.gz HCUOSAWNQHEQIO-UHFFFAOYSA-N 0 2 289.324 0.113 20 30 CCEDLN Cc1nn(C)c2ncc(C(=O)N=c3[nH][nH]c(C)c3C#N)cc12 ZINC000357240945 144072498 /nfs/dbraw/zinc/07/24/98/144072498.db2.gz JBQQHNVCVUHLJS-UHFFFAOYSA-N 0 2 295.306 0.854 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)c1C#N ZINC000357265391 144075830 /nfs/dbraw/zinc/07/58/30/144075830.db2.gz WYLHSRPFGHMWLR-SECBINFHSA-N 0 2 289.339 0.597 20 30 CCEDLN C=C[C@@](C)(CCOC)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000437910684 397535885 /nfs/dbraw/zinc/53/58/85/397535885.db2.gz QYQVIEUMFCZIQQ-NSHDSACASA-N 0 2 254.290 0.355 20 30 CCEDLN CC[C@@H]1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC(=O)N1 ZINC000350009117 287295319 /nfs/dbraw/zinc/29/53/19/287295319.db2.gz POBYANSEMPGMLY-JGVFFNPUSA-N 0 2 286.295 0.396 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357256056 260169416 /nfs/dbraw/zinc/16/94/16/260169416.db2.gz KFFFFNAZJSOVLK-ONGXEEELSA-N 0 2 260.297 0.931 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000187364500 262401395 /nfs/dbraw/zinc/40/13/95/262401395.db2.gz YJVGNHYKWMJQME-MRVPVSSYSA-N 0 2 266.253 0.967 20 30 CCEDLN N#C[C@@H]1COCCN1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000281069806 263066240 /nfs/dbraw/zinc/06/62/40/263066240.db2.gz ZQNBPYHNHCUTBE-MRVPVSSYSA-N 0 2 277.236 0.665 20 30 CCEDLN CO[C@H](C)CS(=O)(=O)Nc1cc(C)n(CCC#N)n1 ZINC000282220380 263075206 /nfs/dbraw/zinc/07/52/06/263075206.db2.gz NWFWDPYBTKQMOA-SNVBAGLBSA-N 0 2 286.357 0.882 20 30 CCEDLN CC1(C)C[C@@]1(C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000292438360 263132199 /nfs/dbraw/zinc/13/21/99/263132199.db2.gz JRBUXEKCXLZAPR-AWEZNQCLSA-N 0 2 299.290 0.858 20 30 CCEDLN C#CCONC(=O)CNC(=O)c1ccc(OC)c(OC)c1 ZINC000291203736 264815137 /nfs/dbraw/zinc/81/51/37/264815137.db2.gz HVMBVAQPCIRBJS-UHFFFAOYSA-N 0 2 292.291 0.115 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2ccc(CC#N)cc2)c1O ZINC000278070400 328223218 /nfs/dbraw/zinc/22/32/18/328223218.db2.gz NGLQMNAHKWYIKM-NSHDSACASA-N 0 2 287.275 0.741 20 30 CCEDLN N#C[C@@H]1CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CCO1 ZINC000217315964 327158783 /nfs/dbraw/zinc/15/87/83/327158783.db2.gz SBAIQBJUPHUSOJ-SECBINFHSA-N 0 2 277.236 0.665 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cn2c(n1)CCC2 ZINC000574991657 330126608 /nfs/dbraw/zinc/12/66/08/330126608.db2.gz CGMBXSQTHVQERM-UHFFFAOYSA-N 0 2 282.307 0.976 20 30 CCEDLN C#C[C@@H](NS(=O)(=O)NCC(F)(F)F)C(C)C ZINC000300968575 331955730 /nfs/dbraw/zinc/95/57/30/331955730.db2.gz RWIBNAQCNWZFCR-SSDOTTSWSA-N 0 2 258.265 0.631 20 30 CCEDLN C#CCN(C)C(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000491154263 332157635 /nfs/dbraw/zinc/15/76/35/332157635.db2.gz HTFPPRPUXFBENW-UHFFFAOYSA-N 0 2 270.296 0.396 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)N=c1cc(C)c(C)n[nH]1 ZINC000491339262 332193136 /nfs/dbraw/zinc/19/31/36/332193136.db2.gz OTFMKNFZMWAFEF-NSHDSACASA-N 0 2 260.297 0.381 20 30 CCEDLN CC(C)CCC(=O)NCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000067150945 519635678 /nfs/dbraw/zinc/63/56/78/519635678.db2.gz YMLMMWILUWEVQX-UHFFFAOYSA-N 0 2 288.311 0.644 20 30 CCEDLN CCOC(=O)[C@@H](CC)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000412291697 527755185 /nfs/dbraw/zinc/75/51/85/527755185.db2.gz ZDTZOLIEMNERPI-QMMMGPOBSA-N 0 2 264.285 0.540 20 30 CCEDLN CCC(=O)N1CSC[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330054029 528381536 /nfs/dbraw/zinc/38/15/36/528381536.db2.gz RIIAHNXALPGQTC-ZCFIWIBFSA-N 0 2 285.329 0.278 20 30 CCEDLN C#Cc1cccc(NS(=O)(=O)c2cnnn2C)c1 ZINC000790005769 581170408 /nfs/dbraw/zinc/17/04/08/581170408.db2.gz VMNRLWLIXCZRQL-UHFFFAOYSA-N 0 2 262.294 0.597 20 30 CCEDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCCC#N ZINC000790066596 581174819 /nfs/dbraw/zinc/17/48/19/581174819.db2.gz FIXAFFAJYKFWMS-ZETCQYMHSA-N 0 2 265.235 0.719 20 30 CCEDLN Cn1ccnc(NN=Cc2cc([N+](=O)[O-])ccc2O)c1=O ZINC000748080377 581265365 /nfs/dbraw/zinc/26/53/65/581265365.db2.gz MZKFCGSDWQGIBY-UHFFFAOYSA-N 0 2 289.251 0.840 20 30 CCEDLN O=c1cn[nH]c(=S)n1N=Cc1cc(F)c(O)c(F)c1 ZINC000766483073 581568538 /nfs/dbraw/zinc/56/85/38/581568538.db2.gz SOQWDSLAETUPFL-UHFFFAOYSA-N 0 2 284.247 0.793 20 30 CCEDLN CC(C)(C)[C@@H](C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000754393298 581589647 /nfs/dbraw/zinc/58/96/47/581589647.db2.gz YYHLIURTBQZJJI-SECBINFHSA-N 0 2 288.311 0.126 20 30 CCEDLN CCOCCOCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770870788 581680362 /nfs/dbraw/zinc/68/03/62/581680362.db2.gz FGHQHJYLBCKIKS-SNVBAGLBSA-N 0 2 279.296 0.365 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742573617 581786454 /nfs/dbraw/zinc/78/64/54/581786454.db2.gz MGFHZZOYDTUKBS-QMMMGPOBSA-N 0 2 279.325 0.199 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC[NH+](CCOC)CC1 ZINC000732061648 581800062 /nfs/dbraw/zinc/80/00/62/581800062.db2.gz IWRVBEWVNIMRRS-HNNXBMFYSA-N 0 2 293.411 0.265 20 30 CCEDLN N#Cc1ccc(SCC(=O)NOCC(N)=O)cc1 ZINC000772939787 581901340 /nfs/dbraw/zinc/90/13/40/581901340.db2.gz JCXRYQLZIIFDGA-UHFFFAOYSA-N 0 2 265.294 0.183 20 30 CCEDLN CN1CCC(=NN=c2nc(-c3ccncc3)[nH]o2)C1=O ZINC000761803150 581920735 /nfs/dbraw/zinc/92/07/35/581920735.db2.gz CELMVHOXYWIYSZ-UHFFFAOYSA-N 0 2 272.268 0.762 20 30 CCEDLN CN(C)C(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737349859 581947514 /nfs/dbraw/zinc/94/75/14/581947514.db2.gz IFNBWOFCAIWIGV-LBPRGKRZSA-N 0 2 261.281 0.362 20 30 CCEDLN C[C@@H]1COCC[C@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000774143700 581961703 /nfs/dbraw/zinc/96/17/03/581961703.db2.gz VAMIUWFAWQPQOO-MXWKQRLJSA-N 0 2 275.308 0.984 20 30 CCEDLN Cc1[nH]c(=O)ccc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000749201066 581999178 /nfs/dbraw/zinc/99/91/78/581999178.db2.gz DOJVSQTVKQFVSO-UHFFFAOYSA-N 0 2 268.236 0.814 20 30 CCEDLN C=CCNC(=O)[C@H](C)[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738496212 582056433 /nfs/dbraw/zinc/05/64/33/582056433.db2.gz UJUURCXLZVVUJZ-ZJUUUORDSA-N 0 2 255.318 0.361 20 30 CCEDLN C=CCNC(=O)[C@H](C)[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738496212 582056435 /nfs/dbraw/zinc/05/64/35/582056435.db2.gz UJUURCXLZVVUJZ-ZJUUUORDSA-N 0 2 255.318 0.361 20 30 CCEDLN C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC000820107557 597633249 /nfs/dbraw/zinc/63/32/49/597633249.db2.gz MYRGJVXKDIRWHA-CABZTGNLSA-N 0 2 264.285 0.392 20 30 CCEDLN C[C@H](Nc1[nH+]cnc2c1cnn2CCC#N)C(=O)[O-] ZINC000820154168 598161338 /nfs/dbraw/zinc/16/13/38/598161338.db2.gz IRCHGBKZCVGEHK-ZETCQYMHSA-N 0 2 260.257 0.625 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)CCCn1cc[nH+]c1 ZINC000831083171 604080962 /nfs/dbraw/zinc/08/09/62/604080962.db2.gz XFFZPQHMPCSLTO-LLVKDONJSA-N 0 2 291.311 0.378 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@@H](O)c1ccccc1F ZINC000833969041 605685455 /nfs/dbraw/zinc/68/54/55/605685455.db2.gz ZQPWZPAFTBGHSZ-OASPWFOLSA-N 0 2 293.298 0.951 20 30 CCEDLN C#CC1(O)CN(C(=O)c2c(O)cc(F)cc2F)C1 ZINC000890522367 612958801 /nfs/dbraw/zinc/95/88/01/612958801.db2.gz LAIOVSPTAHVRBY-UHFFFAOYSA-N 0 2 253.204 0.491 20 30 CCEDLN C#CCOCCC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000843875301 612977655 /nfs/dbraw/zinc/97/76/55/612977655.db2.gz MIRFEVMCGCPSBB-UHFFFAOYSA-N 0 2 278.312 0.256 20 30 CCEDLN C#C[C@H]1CC[C@H](NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1 ZINC000874863130 613107777 /nfs/dbraw/zinc/10/77/77/613107777.db2.gz IMJUEBLZZFYWIH-XYPYZODXSA-N 0 2 299.334 0.379 20 30 CCEDLN C#Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)nc1 ZINC000843875097 613167911 /nfs/dbraw/zinc/16/79/11/613167911.db2.gz JNLLBASAVSPYPW-UHFFFAOYSA-N 0 2 297.318 0.906 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C(F)(F)F ZINC000911157136 613201791 /nfs/dbraw/zinc/20/17/91/613201791.db2.gz JFCWJIVWHGGCQB-DTWKUNHWSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C(F)(F)F ZINC000911157136 613201793 /nfs/dbraw/zinc/20/17/93/613201793.db2.gz JFCWJIVWHGGCQB-DTWKUNHWSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CC[NH+]1CCN(Cn2nc(C(=O)[O-])c3ccccc32)CC1 ZINC000825619877 613209945 /nfs/dbraw/zinc/20/99/45/613209945.db2.gz QPGNQQZNXJPTCE-UHFFFAOYSA-N 0 2 298.346 0.943 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C[C@H]1SC(=N)NC1=O ZINC000798038595 613361769 /nfs/dbraw/zinc/36/17/69/613361769.db2.gz HZZYGOANYXWFAU-KKZNHRDASA-N 0 2 297.380 0.640 20 30 CCEDLN C=C(Cl)C[C@@H](NC(=O)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000910264362 613388533 /nfs/dbraw/zinc/38/85/33/613388533.db2.gz CDLILVBCVOHDRO-MRVPVSSYSA-N 0 2 257.677 0.664 20 30 CCEDLN C=C[C@@H](C)ONC(=O)CS[C@@H]1CCS(=O)(=O)C1 ZINC000846544864 613443620 /nfs/dbraw/zinc/44/36/20/613443620.db2.gz ZJDKBZQQPJJJDJ-RKDXNWHRSA-N 0 2 279.383 0.529 20 30 CCEDLN C=CC[N@@H+](C/C=C(\C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000825682148 613641831 /nfs/dbraw/zinc/64/18/31/613641831.db2.gz PNERCWFRRHJYKJ-LLMHMKPQSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C=C(\C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000825682148 613641832 /nfs/dbraw/zinc/64/18/32/613641832.db2.gz PNERCWFRRHJYKJ-LLMHMKPQSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000909514221 613643356 /nfs/dbraw/zinc/64/33/56/613643356.db2.gz DGFNCTNFGAPLEP-SNVBAGLBSA-N 0 2 263.297 0.545 20 30 CCEDLN C=CCONC(=O)CSc1nnnn1C1CC1 ZINC000837044074 613883117 /nfs/dbraw/zinc/88/31/17/613883117.db2.gz WAEQYEOXOFOSCG-UHFFFAOYSA-N 0 2 255.303 0.334 20 30 CCEDLN C=CCONC(=O)CSc1nnc(CCC)n1N ZINC000837049718 613883167 /nfs/dbraw/zinc/88/31/67/613883167.db2.gz OUQILHWGIVWZCB-UHFFFAOYSA-N 0 2 271.346 0.270 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000845498653 613886082 /nfs/dbraw/zinc/88/60/82/613886082.db2.gz IJKRIOVSZSGRFO-SECBINFHSA-N 0 2 257.315 0.466 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H](N(C)C(=O)[O-])C1 ZINC000824055622 614180272 /nfs/dbraw/zinc/18/02/72/614180272.db2.gz HFEMIDUAGKJZHB-BXUZGUMPSA-N 0 2 296.371 0.725 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H](N(C)C(=O)[O-])C1 ZINC000824055622 614180276 /nfs/dbraw/zinc/18/02/76/614180276.db2.gz HFEMIDUAGKJZHB-BXUZGUMPSA-N 0 2 296.371 0.725 20 30 CCEDLN CC1(C)CCC(NN=C2C(=O)NC(=O)NC2=O)CC1 ZINC000872395261 614525398 /nfs/dbraw/zinc/52/53/98/614525398.db2.gz FLCYMWGFNOSLFG-UHFFFAOYSA-N 0 2 266.301 0.267 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000818193586 615064288 /nfs/dbraw/zinc/06/42/88/615064288.db2.gz BOGBDFPIPWHDJG-NXEZZACHSA-N 0 2 255.318 0.399 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+](C)[C@H](C)C(=O)[O-] ZINC000818193586 615064289 /nfs/dbraw/zinc/06/42/89/615064289.db2.gz BOGBDFPIPWHDJG-NXEZZACHSA-N 0 2 255.318 0.399 20 30 CCEDLN CCONC(=O)CN[C@@H](C(=O)OC)c1ccc(C#N)cc1 ZINC000844630747 615376282 /nfs/dbraw/zinc/37/62/82/615376282.db2.gz ADZYRJBRJFMJDG-CYBMUJFWSA-N 0 2 291.307 0.430 20 30 CCEDLN COCC#CC[N@@H+]1CC[C@@](C)([N-]C(=O)C(F)(F)F)C1 ZINC000879762829 616528121 /nfs/dbraw/zinc/52/81/21/616528121.db2.gz GESKECRFFQTHFS-LLVKDONJSA-N 0 2 278.274 0.779 20 30 CCEDLN COCC#CC[N@H+]1CC[C@@](C)([N-]C(=O)C(F)(F)F)C1 ZINC000879762829 616528123 /nfs/dbraw/zinc/52/81/23/616528123.db2.gz GESKECRFFQTHFS-LLVKDONJSA-N 0 2 278.274 0.779 20 30 CCEDLN COC[C@@H](O)C/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000801645848 616905227 /nfs/dbraw/zinc/90/52/27/616905227.db2.gz GZZVBABVVQNASV-IUIMMGEKSA-N 0 2 254.242 0.727 20 30 CCEDLN C#CC[NH+]1CCCC[C@@H]1CNC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC001024807276 623449923 /nfs/dbraw/zinc/44/99/23/623449923.db2.gz AZYWDEPSAYSXIC-HUUCEWRRSA-N 0 2 293.411 0.311 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)c1ccc([N+](=O)[O-])cc1O ZINC000816754508 641210940 /nfs/dbraw/zinc/21/09/40/641210940.db2.gz GHNPHROXTXPRSA-SECBINFHSA-N 0 2 295.251 0.410 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)[C@@H]1CCCc2[nH]ncc21 ZINC000816757914 641214297 /nfs/dbraw/zinc/21/42/97/641214297.db2.gz DTOHQNDNTMCFRL-LDYMZIIASA-N 0 2 278.312 0.326 20 30 CCEDLN Cc1nc2cccc(C(=O)N[C@H]3CCN(O)C3=O)c2[nH]1 ZINC000820143036 641469534 /nfs/dbraw/zinc/46/95/34/641469534.db2.gz BJJMHQYEPYCMBK-JTQLQIEISA-N 0 2 274.280 0.591 20 30 CCEDLN O=C(C[C@H]1S/C(=N/CCC2CC2)NC1=O)NCCCO ZINC000864344725 645213865 /nfs/dbraw/zinc/21/38/65/645213865.db2.gz FQWCREHAYJUDOP-SNVBAGLBSA-N 0 2 299.396 0.263 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1[nH+]cc2n1CCCC2 ZINC000870143369 645964999 /nfs/dbraw/zinc/96/49/99/645964999.db2.gz UKWORVPWMAPZNB-NSHDSACASA-N 0 2 272.308 0.820 20 30 CCEDLN C=C[C@@](C)(CC)C(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001266321065 790503058 /nfs/dbraw/zinc/50/30/58/790503058.db2.gz QCEVUYKIDBHLJK-ZDUSSCGKSA-N 0 2 281.360 0.661 20 30 CCEDLN C=C[C@@](C)(CC)C(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001266321065 790503068 /nfs/dbraw/zinc/50/30/68/790503068.db2.gz QCEVUYKIDBHLJK-ZDUSSCGKSA-N 0 2 281.360 0.661 20 30 CCEDLN CC[C@H](C)CN(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120897079 798956906 /nfs/dbraw/zinc/95/69/06/798956906.db2.gz ZEVRVEVBBRTDRS-QMMMGPOBSA-N 0 2 250.302 0.428 20 30 CCEDLN C#Cc1ccc(CNC(=O)C[C@@H]2SC(=N)NC2=O)cc1 ZINC001158503681 801659341 /nfs/dbraw/zinc/65/93/41/801659341.db2.gz NHXYXGDQZPUZFV-NSHDSACASA-N 0 2 287.344 0.841 20 30 CCEDLN C#C[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccccc1 ZINC001163581420 802573358 /nfs/dbraw/zinc/57/33/58/802573358.db2.gz CAZXWGGNCBZPEG-LBPRGKRZSA-N 0 2 280.287 0.732 20 30 CCEDLN C=C(C)C(=O)OC[C@H](C)Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227068726 805317730 /nfs/dbraw/zinc/31/77/30/805317730.db2.gz CKNCBTTVJFRYAJ-ZETCQYMHSA-N 0 2 278.268 0.945 20 30 CCEDLN C#CC(C#C)Oc1nc(SC)[nH]c(=O)c1[N+](=O)[O-] ZINC001227628028 805374366 /nfs/dbraw/zinc/37/43/66/805374366.db2.gz KWRUOTYJIWXEKB-UHFFFAOYSA-N 0 2 265.250 0.826 20 30 CCEDLN C=C[C@@H](Oc1[nH]c(=O)nc2ncn(C)c21)C(=O)OC ZINC001228674416 805467057 /nfs/dbraw/zinc/46/70/57/805467057.db2.gz NEWHCWUOLWDHLX-ZCFIWIBFSA-N 0 2 264.241 0.175 20 30 CCEDLN C=CC[N@H+]1CC[C@](C)(NC(=O)Cc2c[nH+]cn2C)C1 ZINC001278438886 807199034 /nfs/dbraw/zinc/19/90/34/807199034.db2.gz YIFJOVXMMHWHPT-AWEZNQCLSA-N 0 2 262.357 0.729 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccccc1 ZINC001251169911 807672729 /nfs/dbraw/zinc/67/27/29/807672729.db2.gz AHBMOXJIULDTGM-JTQLQIEISA-N 0 2 268.294 0.420 20 30 CCEDLN CCCS(=O)(=O)Nc1c(C#N)cnc2ccnn21 ZINC001253618221 808096884 /nfs/dbraw/zinc/09/68/84/808096884.db2.gz CSXTZZMHYBFZNP-UHFFFAOYSA-N 0 2 265.298 0.753 20 30 CCEDLN Cn1cnc(NS(=O)(=O)c2ccc(C#N)cc2)n1 ZINC001258026440 808651204 /nfs/dbraw/zinc/65/12/04/808651204.db2.gz ANEWJHIWWVDURI-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN CCn1cc(S(=O)(=O)Nc2ccnc(C#N)c2)cn1 ZINC001259832043 808782475 /nfs/dbraw/zinc/78/24/75/808782475.db2.gz BGJAJDZSYSKWQS-UHFFFAOYSA-N 0 2 277.309 0.392 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001261843352 809106599 /nfs/dbraw/zinc/10/65/99/809106599.db2.gz DEFSCHXATSNQKM-WPRPVWTQSA-N 0 2 251.286 0.734 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001261843352 809106604 /nfs/dbraw/zinc/10/66/04/809106604.db2.gz DEFSCHXATSNQKM-WPRPVWTQSA-N 0 2 251.286 0.734 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC2(F)CCC2)c(C#N)c1=O ZINC001262696738 809397552 /nfs/dbraw/zinc/39/75/52/809397552.db2.gz QDVNTHJEKNBLDE-UHFFFAOYSA-N 0 2 266.276 0.639 20 30 CCEDLN C#CCN(CC)c1nnc(-c2c[nH]n(CC)c2=O)n1C ZINC001262913144 809422309 /nfs/dbraw/zinc/42/23/09/809422309.db2.gz XHWIQAXTVORBGV-UHFFFAOYSA-N 0 2 274.328 0.864 20 30 CCEDLN C=CC[N@H+]1CC[C@H](NC(=O)C2=NC(=O)N(C)C2)[C@H]1C ZINC001088836955 815430241 /nfs/dbraw/zinc/43/02/41/815430241.db2.gz HKZQBIYDXHLDDC-ZJUUUORDSA-N 0 2 264.329 0.504 20 30 CCEDLN CN(CCCNCC#N)C(=O)C(F)C(F)(F)F ZINC001268793559 813088822 /nfs/dbraw/zinc/08/88/22/813088822.db2.gz SHPSUAUWTYBBKX-SSDOTTSWSA-N 0 2 255.215 0.848 20 30 CCEDLN CN(CCCNCC#N)C(=O)[C@@H](F)C(F)(F)F ZINC001268793559 813088828 /nfs/dbraw/zinc/08/88/28/813088828.db2.gz SHPSUAUWTYBBKX-SSDOTTSWSA-N 0 2 255.215 0.848 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)C(F)C(F)(F)F)CCO1 ZINC001273261129 821479989 /nfs/dbraw/zinc/47/99/89/821479989.db2.gz PUFCRRFEWSBXCJ-HTQZYQBOSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)[C@@H](F)C(F)(F)F)CCO1 ZINC001273261129 821479994 /nfs/dbraw/zinc/47/99/94/821479994.db2.gz PUFCRRFEWSBXCJ-HTQZYQBOSA-N 0 2 283.225 0.227 20 30 CCEDLN N#Cc1ccnnc1NC(=O)C(CO)C(F)(F)F ZINC001183277721 843989193 /nfs/dbraw/zinc/98/91/93/843989193.db2.gz BDJYYRDTFYPRTL-LURJTMIESA-N 0 2 260.175 0.458 20 30 CCEDLN N#Cc1ccnnc1NC(=O)[C@H](CO)C(F)(F)F ZINC001183277721 843989194 /nfs/dbraw/zinc/98/91/94/843989194.db2.gz BDJYYRDTFYPRTL-LURJTMIESA-N 0 2 260.175 0.458 20 30 CCEDLN COc1cc(C#N)ccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001192268312 845811047 /nfs/dbraw/zinc/81/10/47/845811047.db2.gz IZWMTLAPGLAZFD-UHFFFAOYSA-N 0 2 273.252 0.321 20 30 CCEDLN COC(=O)c1cc(O)cc(NS(=O)(=O)CC#N)c1 ZINC001192982264 845943151 /nfs/dbraw/zinc/94/31/51/845943151.db2.gz MOHQJOOQLDIPBB-UHFFFAOYSA-N 0 2 270.266 0.444 20 30 CCEDLN COc1ccc(NS(=O)(=O)[C@H](C)C#N)c(OC)n1 ZINC001193105479 845978939 /nfs/dbraw/zinc/97/89/39/845978939.db2.gz XLBAWHOAONCTAL-SSDOTTSWSA-N 0 2 271.298 0.753 20 30 CCEDLN N#CCc1cccc(NS(=O)(=O)C2COC2)n1 ZINC001195380486 846526399 /nfs/dbraw/zinc/52/63/99/846526399.db2.gz VCENPCSMQDKACU-UHFFFAOYSA-N 0 2 253.283 0.288 20 30 CCEDLN C#CC[N@H+]1CC[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@@H]21 ZINC001042015065 850557988 /nfs/dbraw/zinc/55/79/88/850557988.db2.gz BOKAJHVJHCWLOE-NEPJUHHUSA-N 0 2 288.351 0.593 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@@H]21 ZINC001042015065 850557999 /nfs/dbraw/zinc/55/79/99/850557999.db2.gz BOKAJHVJHCWLOE-NEPJUHHUSA-N 0 2 288.351 0.593 20 30 CCEDLN C=C(C)CN1C[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCC[N@@H+]2C)C1 ZINC001047323943 851717966 /nfs/dbraw/zinc/71/79/66/851717966.db2.gz CBRRGDMFYMHAAI-RDBSUJKOSA-N 0 2 281.400 0.160 20 30 CCEDLN C#CCN1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000394935807 854267957 /nfs/dbraw/zinc/26/79/57/854267957.db2.gz YPIBSARWOXJDHJ-UHFFFAOYSA-N 0 2 289.291 0.691 20 30 CCEDLN C#CC[N@H+]1CCC2(CN(C(=O)c3[nH]nc(C)c3[O-])C2)C1 ZINC001072631016 854433450 /nfs/dbraw/zinc/43/34/50/854433450.db2.gz JFNBQLXXSVETTL-UHFFFAOYSA-N 0 2 274.324 0.205 20 30 CCEDLN C#CC[N@@H+]1CCC2(CN(C(=O)c3[nH]nc(C)c3[O-])C2)C1 ZINC001072631016 854433451 /nfs/dbraw/zinc/43/34/51/854433451.db2.gz JFNBQLXXSVETTL-UHFFFAOYSA-N 0 2 274.324 0.205 20 30 CCEDLN C=CCCCC(=O)N1C[C@@H]2C[C@H]1CN2Cc1n[nH]c(=O)[nH]1 ZINC001481676693 892989048 /nfs/dbraw/zinc/98/90/48/892989048.db2.gz LGLXVTZVCYMXDG-QWRGUYRKSA-N 0 2 291.355 0.652 20 30 CCEDLN C=C(Cl)C[NH2+]C[C@H](C)N(C)C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC001482269201 893720809 /nfs/dbraw/zinc/72/08/09/893720809.db2.gz LTAHVBFGFOEDHI-RYUDHWBXSA-N 0 2 289.807 0.506 20 30 CCEDLN C#CC[NH+]1CCC(C(=O)N2C[C@@H]3C[C@H]2C[N@H+]3CC#CC)CC1 ZINC001032800295 898370999 /nfs/dbraw/zinc/37/09/99/898370999.db2.gz GHQYPXATOROHKX-IRXDYDNUSA-N 0 2 299.418 0.640 20 30 CCEDLN COCC#CC[NH2+]C[C@@H](C)NC(=O)Cc1[nH]c[nH+]c1C ZINC001321722838 911461074 /nfs/dbraw/zinc/46/10/74/911461074.db2.gz IRFXNLTWWDWRPZ-LLVKDONJSA-N 0 2 278.356 0.005 20 30 CCEDLN CC(C)OCCCN(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339589583 921768453 /nfs/dbraw/zinc/76/84/53/921768453.db2.gz OVBCJLPSKIPIEX-UHFFFAOYSA-N 0 2 280.328 0.197 20 30 CCEDLN C=C(C)C[C@H](NC(=O)/C=C(/C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001335003453 919892049 /nfs/dbraw/zinc/89/20/49/919892049.db2.gz PXAJIRYWJVFTLB-SUIFULHWSA-N 0 2 296.367 0.801 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CO[C@@H]1CCOC1 ZINC001344007530 923529009 /nfs/dbraw/zinc/52/90/09/923529009.db2.gz ZOFZVHBEGOXGGF-ZJUUUORDSA-N 0 2 277.280 0.117 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCc1ccccn1 ZINC001344045526 923537267 /nfs/dbraw/zinc/53/72/67/923537267.db2.gz UVOFYOYZMINPCG-LBPRGKRZSA-N 0 2 298.302 0.923 20 30 CCEDLN CCC[C@H]1CCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348347909 924661403 /nfs/dbraw/zinc/66/14/03/924661403.db2.gz RJRFTONWDVIZGN-VIFPVBQESA-N 0 2 262.313 0.714 20 30 CCEDLN C#CCO[C@H](C)C(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001348980942 924856475 /nfs/dbraw/zinc/85/64/75/924856475.db2.gz RUFOOSFUFSFEGI-SFYZADRCSA-N 0 2 298.236 0.158 20 30 CCEDLN C#CCO[C@H](C)C(=O)NCCNC(=O)[C@H](F)C(F)(F)F ZINC001348980942 924856481 /nfs/dbraw/zinc/85/64/81/924856481.db2.gz RUFOOSFUFSFEGI-SFYZADRCSA-N 0 2 298.236 0.158 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC001354046436 925996474 /nfs/dbraw/zinc/99/64/74/925996474.db2.gz BJTFMENLQFUQPX-UWVGGRQHSA-N 0 2 263.297 0.591 20 30 CCEDLN COc1cc(C#N)ccc1Cn1c(=O)[nH]cc(C#N)c1=O ZINC001421411942 926736900 /nfs/dbraw/zinc/73/69/00/926736900.db2.gz XJKBFBZKDBFACO-UHFFFAOYSA-N 0 2 282.259 0.337 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)Nc2nnn(C)n2)cc1C#N ZINC001361382096 927013037 /nfs/dbraw/zinc/01/30/37/927013037.db2.gz IYXZAKGICRDCAO-UHFFFAOYSA-N 0 2 291.296 0.157 20 30 CCEDLN CCCN(CCNC(=O)c1[nH]ncc1F)C(=O)[C@H](C)C#N ZINC001374168354 930439723 /nfs/dbraw/zinc/43/97/23/930439723.db2.gz KAZQKQHSVGDZEA-SECBINFHSA-N 0 2 295.318 0.677 20 30 CCEDLN C#C[C@H](CC)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001448959812 931037538 /nfs/dbraw/zinc/03/75/38/931037538.db2.gz CRXXCOSCEIFXIS-SNVBAGLBSA-N 0 2 286.291 0.408 20 30 CCEDLN C#C[C@@H]([NH2+]CCS(=O)(=O)CC(=O)[O-])c1ccc(F)cc1 ZINC001602673512 971240103 /nfs/dbraw/zinc/24/01/03/971240103.db2.gz VVECCIGEPTWSRU-GFCCVEGCSA-N 0 2 299.323 0.589 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC001602695703 971311229 /nfs/dbraw/zinc/31/12/29/971311229.db2.gz QIRXLPODDMZDGC-GFCCVEGCSA-N 0 2 278.264 0.648 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC001602695703 971311234 /nfs/dbraw/zinc/31/12/34/971311234.db2.gz QIRXLPODDMZDGC-GFCCVEGCSA-N 0 2 278.264 0.648 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+](CC(=O)[O-])C1CCC1 ZINC001588813179 961536650 /nfs/dbraw/zinc/53/66/50/961536650.db2.gz VGXPQRXWUQMXQM-AWEZNQCLSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](CC(=O)[O-])C1CCC1 ZINC001588813179 961536664 /nfs/dbraw/zinc/53/66/64/961536664.db2.gz VGXPQRXWUQMXQM-AWEZNQCLSA-N 0 2 281.356 0.980 20 30 CCEDLN C=C(Cl)C[N@H+]1C[C@@H](NC(=O)CNC(=O)[O-])CC[C@@H]1C ZINC001573338595 962877045 /nfs/dbraw/zinc/87/70/45/962877045.db2.gz FCQGGNQWIAYLQT-UWVGGRQHSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1C[C@@H](NC(=O)CNC(=O)[O-])CC[C@@H]1C ZINC001573338595 962877057 /nfs/dbraw/zinc/87/70/57/962877057.db2.gz FCQGGNQWIAYLQT-UWVGGRQHSA-N 0 2 289.763 0.976 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@@H](C)c1ncc(C(=O)[O-])s1 ZINC000314996208 963840734 /nfs/dbraw/zinc/84/07/34/963840734.db2.gz QVCKEDDQYDJXGE-ZETCQYMHSA-N 0 2 269.326 0.794 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825191 984298993 /nfs/dbraw/zinc/29/89/93/984298993.db2.gz FZIHAWINYGUJAZ-UPJWGTAASA-N 0 2 296.367 0.749 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825191 984298999 /nfs/dbraw/zinc/29/89/99/984298999.db2.gz FZIHAWINYGUJAZ-UPJWGTAASA-N 0 2 296.367 0.749 20 30 CCEDLN Cn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC000600816131 362067886 /nfs/dbraw/zinc/06/78/86/362067886.db2.gz JFRFBSWPVHISTR-HTQZYQBOSA-N 0 2 281.279 0.629 20 30 CCEDLN Cc1cc(C)n([C@H](C)C(=O)N=c2[nH][nH]cc2C#N)n1 ZINC000601638988 362335971 /nfs/dbraw/zinc/33/59/71/362335971.db2.gz FWCXUROHQLEOJG-SECBINFHSA-N 0 2 258.285 0.716 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)c1cnn(CC2CC2)c1 ZINC000601636176 362334054 /nfs/dbraw/zinc/33/40/54/362334054.db2.gz HTWQMNGYGNVUDZ-UHFFFAOYSA-N 0 2 256.269 0.562 20 30 CCEDLN COCC(=O)N(C)CC(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710160 362361496 /nfs/dbraw/zinc/36/14/96/362361496.db2.gz JPXPCRVNYCXEMU-UHFFFAOYSA-N 0 2 279.271 0.741 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC2COC2)cc1C#N ZINC000601843750 362408973 /nfs/dbraw/zinc/40/89/73/362408973.db2.gz SYVDUGUZGLMZHR-UHFFFAOYSA-N 0 2 265.294 0.509 20 30 CCEDLN C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H](c2n[n-]c(=N)o2)C1 ZINC000602892372 362868510 /nfs/dbraw/zinc/86/85/10/362868510.db2.gz OEMSLAVBCBNPAT-BDAKNGLRSA-N 0 2 266.301 0.389 20 30 CCEDLN C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](c2n[n-]c(=N)o2)C1 ZINC000602892372 362868514 /nfs/dbraw/zinc/86/85/14/362868514.db2.gz OEMSLAVBCBNPAT-BDAKNGLRSA-N 0 2 266.301 0.389 20 30 CCEDLN C#CC(C)(C)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000266871503 352728198 /nfs/dbraw/zinc/72/81/98/352728198.db2.gz XSCASOVUCMJTPJ-UHFFFAOYSA-N 0 2 286.291 0.886 20 30 CCEDLN CSCCONC(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000280166076 353344467 /nfs/dbraw/zinc/34/44/67/353344467.db2.gz YUZXVIAXVCNVBF-UHFFFAOYSA-N 0 2 293.348 0.699 20 30 CCEDLN Cc1cc(COCC(=O)Nc2nc(C#N)c(C#N)[nH]2)on1 ZINC000338368117 355333909 /nfs/dbraw/zinc/33/39/09/355333909.db2.gz VZMRRLWESFYXOS-UHFFFAOYSA-N 0 2 286.251 0.605 20 30 CCEDLN C[C@]12CCC(=O)N1[C@@H](C(=O)N=c1[nH][nH]cc1C#N)CS2 ZINC000610620426 363587407 /nfs/dbraw/zinc/58/74/07/363587407.db2.gz CWCIYOQZAYMAIY-PELKAZGASA-N 0 2 291.336 0.096 20 30 CCEDLN C[C@@H]1C[C@@H](C(=O)NS(=O)(=O)c2cncc(C#N)c2)CO1 ZINC000408489603 358109801 /nfs/dbraw/zinc/10/98/01/358109801.db2.gz UPHCBLOQRKRGQR-PSASIEDQSA-N 0 2 295.320 0.183 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccccc2-n2cnnn2)c1C#N ZINC000588718354 359334267 /nfs/dbraw/zinc/33/42/67/359334267.db2.gz RLJPWOBZICOVDT-UHFFFAOYSA-N 0 2 294.278 0.240 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCc3c[nH+]cn3C2)[n-]c1C#N ZINC000563203270 291205309 /nfs/dbraw/zinc/20/53/09/291205309.db2.gz RUGVAFFKMDTUIR-MRVPVSSYSA-N 0 2 281.279 0.551 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000592925220 359983409 /nfs/dbraw/zinc/98/34/09/359983409.db2.gz MXMKSFFODITEJO-JTQLQIEISA-N 0 2 278.264 0.805 20 30 CCEDLN Cc1cc(=NC(=O)C(=O)N2CC[C@](C)(C#N)C2)[nH]nc1C ZINC000595212155 360451642 /nfs/dbraw/zinc/45/16/42/360451642.db2.gz HJOPZYWGRCRCCV-CQSZACIVSA-N 0 2 287.323 0.216 20 30 CCEDLN CO[C@@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)C1CCC1 ZINC000598663787 361475070 /nfs/dbraw/zinc/47/50/70/361475070.db2.gz REJYBUUWLGUDET-SNVBAGLBSA-N 0 2 259.269 0.907 20 30 CCEDLN N#CC1(NC(=O)CSc2n[n-]c(=[NH2+])n2C2CC2)CCC1 ZINC000615170982 364866493 /nfs/dbraw/zinc/86/64/93/364866493.db2.gz NUTRQQWWSBXBAU-UHFFFAOYSA-N 0 2 292.368 0.680 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CCC3(CCCC3)O2)c1=O ZINC000566855307 291442898 /nfs/dbraw/zinc/44/28/98/291442898.db2.gz NNFUZJKIJKNCGC-NSHDSACASA-N 0 2 275.308 0.900 20 30 CCEDLN C=C(C)CCNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640328098 376324022 /nfs/dbraw/zinc/32/40/22/376324022.db2.gz WBAAETIPSVDVSV-UHFFFAOYSA-N 0 2 263.301 0.346 20 30 CCEDLN Cc1[nH]ncc1CCCNC(=O)CCNC(=O)[C@H](C)C#N ZINC000350090274 389486051 /nfs/dbraw/zinc/48/60/51/389486051.db2.gz SBRSEQFROVPWMC-SNVBAGLBSA-N 0 2 291.355 0.433 20 30 CCEDLN N#Cc1ccc([C@H](Sc2n[nH]c(=O)[nH]2)C(N)=O)cc1 ZINC000446066524 389929490 /nfs/dbraw/zinc/92/94/90/389929490.db2.gz BNLGPSYGRXZICJ-QMMMGPOBSA-N 0 2 275.293 0.701 20 30 CCEDLN C=C[C@@](C)(O)CC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000565308105 390501709 /nfs/dbraw/zinc/50/17/09/390501709.db2.gz TWHUFABHZQBTKM-NOZJJQNGSA-N 0 2 280.328 0.543 20 30 CCEDLN C=C[C@H](O)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000646615677 390700416 /nfs/dbraw/zinc/70/04/16/390700416.db2.gz BDKPBUHSJIUXHQ-QMMMGPOBSA-N 0 2 279.321 0.902 20 30 CCEDLN CC1(C)CCC[C@H](n2c(=O)[nH]cc(C#N)c2=O)C1=O ZINC000578069770 390862475 /nfs/dbraw/zinc/86/24/75/390862475.db2.gz WKOQIZFRFRTFMP-VIFPVBQESA-N 0 2 261.281 0.729 20 30 CCEDLN COCCn1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)c(C)n1 ZINC000357160467 144066076 /nfs/dbraw/zinc/06/60/76/144066076.db2.gz UPPLXEUUZJSCBZ-UHFFFAOYSA-N 0 2 288.311 0.415 20 30 CCEDLN CCc1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)cc(=O)[nH]1 ZINC000357161048 144066197 /nfs/dbraw/zinc/06/61/97/144066197.db2.gz WBDHWPCHRCYQRO-UHFFFAOYSA-N 0 2 271.280 0.927 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc([N+](=O)[O-])c2N)c1C#N ZINC000357255994 144075089 /nfs/dbraw/zinc/07/50/89/144075089.db2.gz JXQHKLJIXNQCBU-UHFFFAOYSA-N 0 2 286.251 0.754 20 30 CCEDLN N#CCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000186848049 260014963 /nfs/dbraw/zinc/01/49/63/260014963.db2.gz VDRCBHZNZUMMQA-UHFFFAOYSA-N 0 2 290.279 0.582 20 30 CCEDLN C#CCN(CC)C(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000490671699 261181053 /nfs/dbraw/zinc/18/10/53/261181053.db2.gz UIFUFLIYJJUGEA-UHFFFAOYSA-N 0 2 294.380 0.678 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000356833583 266183595 /nfs/dbraw/zinc/18/35/95/266183595.db2.gz KMVNFYXLIBYEIF-SNVBAGLBSA-N 0 2 275.264 0.307 20 30 CCEDLN C[C@@H]1COCC[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000444722885 277940061 /nfs/dbraw/zinc/94/00/61/277940061.db2.gz SZJNGQBISDZHKV-SFYZADRCSA-N 0 2 259.269 0.764 20 30 CCEDLN Cc1n[nH]c(C)c1CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000351246475 302478855 /nfs/dbraw/zinc/47/88/55/302478855.db2.gz DIYXGODWUSZXKM-UHFFFAOYSA-N 0 2 269.268 0.674 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2C[C@@]23CCOC3)[nH]c1C#N ZINC000368128952 303216366 /nfs/dbraw/zinc/21/63/66/303216366.db2.gz LNGPOILKELZPGN-JVXZTZIISA-N 0 2 257.253 0.518 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc3n[nH]nc3c2)[nH]c1C#N ZINC000026272301 303217084 /nfs/dbraw/zinc/21/70/84/303217084.db2.gz POLVZRMWQLLGTC-UHFFFAOYSA-N 0 2 278.235 0.677 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)NCC(F)(F)F ZINC000425177208 329625456 /nfs/dbraw/zinc/62/54/56/329625456.db2.gz FDKHYPYWAXRTSJ-YUMQZZPRSA-N 0 2 288.291 0.564 20 30 CCEDLN O=C(Nc1nc(O)c[nH]1)c1ccc(Br)cc1O ZINC000057326770 330373451 /nfs/dbraw/zinc/37/34/51/330373451.db2.gz MEEKESJRMKBMDR-UHFFFAOYSA-N 0 2 298.096 0.945 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)Cc1n[nH]c(=NC)s1 ZINC000437526635 330702287 /nfs/dbraw/zinc/70/22/87/330702287.db2.gz SABRUCSRMUXDQA-SKDRFNHKSA-N 0 2 296.396 0.642 20 30 CCEDLN CC[C@H](CC#N)NC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000456003102 331182246 /nfs/dbraw/zinc/18/22/46/331182246.db2.gz DLAVCLBNOMMGJZ-SECBINFHSA-N 0 2 262.317 0.850 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+]2C[C@@H](C)CC[C@@H]2C)CC1 ZINC000490761057 332113433 /nfs/dbraw/zinc/11/34/33/332113433.db2.gz RGEVQHDNBVTWDZ-GJZGRUSLSA-N 0 2 277.412 0.884 20 30 CCEDLN C#C[C@H](C)N(C)C(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000491340273 332193604 /nfs/dbraw/zinc/19/36/04/332193604.db2.gz WPLYMFSBOUNWPT-JTQLQIEISA-N 0 2 284.323 0.784 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000491653387 332266078 /nfs/dbraw/zinc/26/60/78/332266078.db2.gz NTUYVIAWRUSCGZ-SECBINFHSA-N 0 2 276.248 0.775 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1C(=O)[C@@H](C)C#N ZINC000514033708 333060902 /nfs/dbraw/zinc/06/09/02/333060902.db2.gz XVEOBWPYIMKCDV-HBNTYKKESA-N 0 2 296.323 0.632 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1C(=O)C(C)C#N ZINC000514033708 333060906 /nfs/dbraw/zinc/06/09/06/333060906.db2.gz XVEOBWPYIMKCDV-HBNTYKKESA-N 0 2 296.323 0.632 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1C(=O)[C@H](C)C#N ZINC000514033707 333060930 /nfs/dbraw/zinc/06/09/30/333060930.db2.gz XVEOBWPYIMKCDV-GMTAPVOTSA-N 0 2 296.323 0.632 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1C(=O)C(C)C#N ZINC000514033707 333060931 /nfs/dbraw/zinc/06/09/31/333060931.db2.gz XVEOBWPYIMKCDV-GMTAPVOTSA-N 0 2 296.323 0.632 20 30 CCEDLN C=C[C@](C)(O)CC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000565308109 334551308 /nfs/dbraw/zinc/55/13/08/334551308.db2.gz TWHUFABHZQBTKM-ZANVPECISA-N 0 2 280.328 0.543 20 30 CCEDLN Cc1onc(CC(=O)NO[C@H]2CCCCO2)c1C#N ZINC000779381868 581183474 /nfs/dbraw/zinc/18/34/74/581183474.db2.gz RHBGRRBPZKVSQJ-LBPRGKRZSA-N 0 2 265.269 0.972 20 30 CCEDLN COCCONC(=O)CNc1ccc(C#N)cn1 ZINC000790447524 581187379 /nfs/dbraw/zinc/18/73/79/581187379.db2.gz NDGNVBZSZDQBSS-UHFFFAOYSA-N 0 2 250.258 0.059 20 30 CCEDLN Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)CC(C)(C)C#N ZINC000786271521 581435665 /nfs/dbraw/zinc/43/56/65/581435665.db2.gz HQDCVYCQIIWLSK-UHFFFAOYSA-N 0 2 298.368 0.782 20 30 CCEDLN C#CCOCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000753230962 581532769 /nfs/dbraw/zinc/53/27/69/581532769.db2.gz LMTRGVPJZAMMLN-UHFFFAOYSA-N 0 2 264.237 0.680 20 30 CCEDLN Cc1nnc(NN=Cc2cccc(C(N)=O)c2)[nH]c1=O ZINC000755525626 581643914 /nfs/dbraw/zinc/64/39/14/581643914.db2.gz WFIWFMMMXRYILQ-UHFFFAOYSA-N 0 2 272.268 0.431 20 30 CCEDLN N#Cc1ccc([C@@H](C(N)=O)[N@@H+]2CC[C@H](NC(=O)[O-])C2)cc1 ZINC000740313581 581664403 /nfs/dbraw/zinc/66/44/03/581664403.db2.gz USYIQZLUSBLVNY-RYUDHWBXSA-N 0 2 288.307 0.427 20 30 CCEDLN N#Cc1ccc([C@@H](C(N)=O)[N@H+]2CC[C@H](NC(=O)[O-])C2)cc1 ZINC000740313581 581664406 /nfs/dbraw/zinc/66/44/06/581664406.db2.gz USYIQZLUSBLVNY-RYUDHWBXSA-N 0 2 288.307 0.427 20 30 CCEDLN CC(C)N(CCC#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742605956 581787193 /nfs/dbraw/zinc/78/71/93/581787193.db2.gz CKXOELJGOIMDNN-QMMMGPOBSA-N 0 2 268.342 0.694 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc(NC=O)cc2)[nH]c1C#N ZINC000771545177 581807735 /nfs/dbraw/zinc/80/77/35/581807735.db2.gz IRVODAPBZWKNJN-UHFFFAOYSA-N 0 2 280.247 0.974 20 30 CCEDLN CN1CC[C@H]([NH2+][C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737514043 581969796 /nfs/dbraw/zinc/96/97/96/581969796.db2.gz DBRCCEAHWSGACO-RYUDHWBXSA-N 0 2 273.292 0.504 20 30 CCEDLN N#Cc1ccc(NCC(=O)NOC2CCOCC2)nc1 ZINC000775240792 582016026 /nfs/dbraw/zinc/01/60/26/582016026.db2.gz JJQQYSMRAGAXJG-UHFFFAOYSA-N 0 2 276.296 0.592 20 30 CCEDLN Cn1cc(C#N)cc1C(=O)NCCc1n[nH]c(=S)o1 ZINC000776537611 582076652 /nfs/dbraw/zinc/07/66/52/582076652.db2.gz QBIDADJGQNNPQC-UHFFFAOYSA-N 0 2 277.309 0.541 20 30 CCEDLN Cn1cc(C#N)cc1C(=O)NCCC1N=NC(=S)O1 ZINC000776537611 582076656 /nfs/dbraw/zinc/07/66/56/582076656.db2.gz QBIDADJGQNNPQC-UHFFFAOYSA-N 0 2 277.309 0.541 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000819810730 597646325 /nfs/dbraw/zinc/64/63/25/597646325.db2.gz FZUTYZYCIMSHKK-GFCCVEGCSA-N 0 2 262.269 0.271 20 30 CCEDLN C#CC[C@@H](CO)NS(=O)(=O)N=[S@@](C)(=O)C(C)(C)C ZINC000882340736 613030746 /nfs/dbraw/zinc/03/07/46/613030746.db2.gz PTYVLVGDOVYYQD-XYZCENFISA-N 0 2 296.414 0.101 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@@H](O)c1ccccc1 ZINC000833968764 605673075 /nfs/dbraw/zinc/67/30/75/605673075.db2.gz XUXFFJMYVWYUMJ-FRRDWIJNSA-N 0 2 275.308 0.812 20 30 CCEDLN C#CCCCS(=O)(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000815045655 612983564 /nfs/dbraw/zinc/98/35/64/612983564.db2.gz AHBWLEKWKWCMJY-JTQLQIEISA-N 0 2 298.368 0.433 20 30 CCEDLN C#CCO[C@@H](C)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843876879 612994553 /nfs/dbraw/zinc/99/45/53/612994553.db2.gz ASCMJCBHOFEXDP-UWVGGRQHSA-N 0 2 278.312 0.255 20 30 CCEDLN C#CC[C@@H](NC(=O)C(C)(C)n1c[nH+]c(C)c1)C(=O)[O-] ZINC000910050369 613039416 /nfs/dbraw/zinc/03/94/16/613039416.db2.gz ITWSLTUQBULEJT-SNVBAGLBSA-N 0 2 263.297 0.519 20 30 CCEDLN C#CC[NH+]1CCCCC[C@@H]1CNC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000968797027 613145846 /nfs/dbraw/zinc/14/58/46/613145846.db2.gz RBTZVWASLWJQPB-HUUCEWRRSA-N 0 2 293.411 0.311 20 30 CCEDLN C=CCCONC(=O)CS[C@H]1CCS(=O)(=O)C1 ZINC000856029200 613576882 /nfs/dbraw/zinc/57/68/82/613576882.db2.gz DASNXKGFWYITAQ-VIFPVBQESA-N 0 2 279.383 0.531 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+](CC)C1CN(C(=O)[O-])C1 ZINC000833788344 613646461 /nfs/dbraw/zinc/64/64/61/613646461.db2.gz VQHZWJKWFMQBKM-UHFFFAOYSA-N 0 2 281.356 0.871 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+](CC)C1CN(C(=O)[O-])C1 ZINC000833788344 613646462 /nfs/dbraw/zinc/64/64/62/613646462.db2.gz VQHZWJKWFMQBKM-UHFFFAOYSA-N 0 2 281.356 0.871 20 30 CCEDLN C=CCNC(=O)C[N@H+]1CCN(C(=O)[O-])CC1(C)C ZINC000823505970 613845153 /nfs/dbraw/zinc/84/51/53/613845153.db2.gz AAFGEBQHVVEOBA-UHFFFAOYSA-N 0 2 255.318 0.363 20 30 CCEDLN C=CCNC(=O)C[N@@H+]1CCN(C(=O)[O-])CC1(C)C ZINC000823505970 613845154 /nfs/dbraw/zinc/84/51/54/613845154.db2.gz AAFGEBQHVVEOBA-UHFFFAOYSA-N 0 2 255.318 0.363 20 30 CCEDLN C=CCOC[C@@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC000909769142 613881691 /nfs/dbraw/zinc/88/16/91/613881691.db2.gz BDFFDGANNMGVGV-LLVKDONJSA-N 0 2 281.312 0.125 20 30 CCEDLN CC(C)C#CC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000854364401 614324886 /nfs/dbraw/zinc/32/48/86/614324886.db2.gz FOLDNUQHKFOAGH-SNVBAGLBSA-N 0 2 262.313 0.876 20 30 CCEDLN CCCCCC[C@@H](C)NN=C1C(=O)NC(=O)NC1=O ZINC000814222626 614916114 /nfs/dbraw/zinc/91/61/14/614916114.db2.gz QNZZJMJLQVNVFG-MRVPVSSYSA-N 0 2 268.317 0.657 20 30 CCEDLN CN(C)C[C@](C)(C#N)NC(=O)C(F)C(F)(F)F ZINC000844526060 615950612 /nfs/dbraw/zinc/95/06/12/615950612.db2.gz AXWBVOAELKQYCP-SVRRBLITSA-N 0 2 255.215 0.847 20 30 CCEDLN CCn1ccc(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000842740520 616025129 /nfs/dbraw/zinc/02/51/29/616025129.db2.gz SFMWODOAECRXQJ-SECBINFHSA-N 0 2 271.280 0.842 20 30 CCEDLN COCC(C)=CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000845491831 616372164 /nfs/dbraw/zinc/37/21/64/616372164.db2.gz RDHZJSHSKSFROZ-OLKPEBQYSA-N 0 2 261.281 0.904 20 30 CCEDLN COCCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000831753041 616487949 /nfs/dbraw/zinc/48/79/49/616487949.db2.gz KZCRSNCQZNJXGF-CYBMUJFWSA-N 0 2 291.307 0.036 20 30 CCEDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NC1(C#N)CC1 ZINC000194129683 625571900 /nfs/dbraw/zinc/57/19/00/625571900.db2.gz JWTZSUNGBYGDHP-ZETCQYMHSA-N 0 2 277.246 0.862 20 30 CCEDLN N#Cc1cccc(ONC(=O)CC2(O)CCOCC2)c1 ZINC000913667197 637402933 /nfs/dbraw/zinc/40/29/33/637402933.db2.gz ZCMSTYKVXUATPB-UHFFFAOYSA-N 0 2 276.292 0.900 20 30 CCEDLN O=[N+]([O-])c1ccc(O)c(C=NN[C@@H]2CCS(=O)(=O)C2)c1 ZINC000916240201 637893859 /nfs/dbraw/zinc/89/38/59/637893859.db2.gz XNFMMCHXRPSGOA-SECBINFHSA-N 0 2 299.308 0.411 20 30 CCEDLN Cn1ncc2c1[nH]c(NN=C[C@H]1CCCOC1)nc2=O ZINC000814848276 641078346 /nfs/dbraw/zinc/07/83/46/641078346.db2.gz RMXMQGPSYMZYJX-MRVPVSSYSA-N 0 2 276.300 0.893 20 30 CCEDLN Cn1ncc2c1nc(N=NC[C@H]1CCCOC1)[nH]c2=O ZINC000814848276 641078352 /nfs/dbraw/zinc/07/83/52/641078352.db2.gz RMXMQGPSYMZYJX-MRVPVSSYSA-N 0 2 276.300 0.893 20 30 CCEDLN CCC[C@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120803881 798941125 /nfs/dbraw/zinc/94/11/25/798941125.db2.gz AHLQAGBJQWQBLZ-QMMMGPOBSA-N 0 2 250.302 0.570 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC(F)(F)F)c(C#N)c1=O ZINC001120900653 798958741 /nfs/dbraw/zinc/95/87/41/798958741.db2.gz BNSQVXAEVLKKGZ-UHFFFAOYSA-N 0 2 262.191 0.310 20 30 CCEDLN Cn1c[nH+]cc1C([O-])=C(C#N)C(=O)NC1CCCC1 ZINC001122471359 799242541 /nfs/dbraw/zinc/24/25/41/799242541.db2.gz CGXATEMMTQYUCQ-SNVBAGLBSA-N 0 2 260.297 0.801 20 30 CCEDLN C=C[C@](C)(O)CC(=O)NCCc1n[nH]c(=S)o1 ZINC001154900944 800865261 /nfs/dbraw/zinc/86/52/61/800865261.db2.gz MHICMLFNWPRYSP-JTQLQIEISA-N 0 2 257.315 0.344 20 30 CCEDLN O=C(/C=C/NS(=O)(=O)C(F)F)C(F)(F)F ZINC001259961465 808825052 /nfs/dbraw/zinc/82/50/52/808825052.db2.gz JQVNPEWPGAPODU-OWOJBTEDSA-N 0 2 253.148 0.774 20 30 CCEDLN CCOC(=O)C[C@@H](CC#N)Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227063900 805317125 /nfs/dbraw/zinc/31/71/25/805317125.db2.gz INXSLQSUBBSMCW-SSDOTTSWSA-N 0 2 291.267 0.673 20 30 CCEDLN COc1cc(=O)[nH]c(OC2=C(C)O[C@@H](C)C2=O)n1 ZINC001228919041 805489505 /nfs/dbraw/zinc/48/95/05/805489505.db2.gz ULZHALTXSMXGRE-YFKPBYRVSA-N 0 2 252.226 0.789 20 30 CCEDLN C#CCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1nccs1 ZINC001126809696 815125033 /nfs/dbraw/zinc/12/50/33/815125033.db2.gz KUIQNUSIQUWYJS-HTQZYQBOSA-N 0 2 251.267 0.775 20 30 CCEDLN Cn1ncc2c1nc(N=NCC1CCOCC1)[nH]c2=O ZINC001253646362 808100577 /nfs/dbraw/zinc/10/05/77/808100577.db2.gz DMBZQZVWYNYZLH-UHFFFAOYSA-N 0 2 276.300 0.893 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(CC)cc1 ZINC001255114774 808318862 /nfs/dbraw/zinc/31/88/62/808318862.db2.gz JFXRVRYFPPQUMD-LBPRGKRZSA-N 0 2 296.348 0.983 20 30 CCEDLN N#Cc1ccccc1S(=O)(=O)Nc1nnco1 ZINC001258185642 808662646 /nfs/dbraw/zinc/66/26/46/808662646.db2.gz ZPHOQEVZBRSUIH-UHFFFAOYSA-N 0 2 250.239 0.742 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1cc(F)c(C#N)cc1C ZINC001259025858 808722783 /nfs/dbraw/zinc/72/27/83/808722783.db2.gz CKAHOCCPFUCRHC-UHFFFAOYSA-N 0 2 286.284 0.921 20 30 CCEDLN O=[N+]([O-])c1ccc(O)c(/C=N/[C@@H]2CCS(=O)(=O)C2)c1 ZINC000005273480 837423912 /nfs/dbraw/zinc/42/39/12/837423912.db2.gz DBGWHLJEVHVTNJ-TZZQWBKVSA-N 0 2 284.293 0.906 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(SC)nc(C)c1C#N ZINC001170365902 837310317 /nfs/dbraw/zinc/31/03/17/837310317.db2.gz DTKSJJVIFYOKJZ-VIFPVBQESA-N 0 2 291.336 0.668 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nc(SC)nc(C)c1C#N ZINC001170365902 837310325 /nfs/dbraw/zinc/31/03/25/837310325.db2.gz DTKSJJVIFYOKJZ-VIFPVBQESA-N 0 2 291.336 0.668 20 30 CCEDLN C=C(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)c1nn(C)cc1O ZINC001179926902 843080187 /nfs/dbraw/zinc/08/01/87/843080187.db2.gz PKTNQNJZXAXTRO-ONGXEEELSA-N 0 2 294.355 0.774 20 30 CCEDLN C=CCCn1cc(C(=O)N[C@H](C)c2nn(C)cc2O)nn1 ZINC001179925878 843080381 /nfs/dbraw/zinc/08/03/81/843080381.db2.gz BJYIAPJPESRLIO-SECBINFHSA-N 0 2 290.327 0.784 20 30 CCEDLN CCOCCS(=O)(=O)Nc1cn(C)nc1C#N ZINC001187250634 844688317 /nfs/dbraw/zinc/68/83/17/844688317.db2.gz SNSISUOCZHFHIM-UHFFFAOYSA-N 0 2 258.303 0.070 20 30 CCEDLN N#Cc1cccc(C(=O)NCc2n[nH]c(=O)[nH]2)c1F ZINC001190554472 845425734 /nfs/dbraw/zinc/42/57/34/845425734.db2.gz FXYBKEJDTPUDKN-UHFFFAOYSA-N 0 2 261.216 0.451 20 30 CCEDLN N#CCS(=O)(=O)Nc1[nH]c(=S)[nH]c(=O)c1N=O ZINC001192939356 845943780 /nfs/dbraw/zinc/94/37/80/845943780.db2.gz NNPPBDMYINCRJI-UHFFFAOYSA-N 0 2 275.271 0.134 20 30 CCEDLN N#Cc1ncc(NS(=O)(=O)c2ccccc2N)cn1 ZINC001193896403 846178992 /nfs/dbraw/zinc/17/89/92/846178992.db2.gz XCXBHQPMPUKDHV-UHFFFAOYSA-N 0 2 275.293 0.731 20 30 CCEDLN Cc1ccc(S(=O)(=O)Nc2cnc(C#N)nc2)cn1 ZINC001198276453 847078426 /nfs/dbraw/zinc/07/84/26/847078426.db2.gz OEYPPKBGPHQQDI-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2cncc(C#N)c2)n1C ZINC001198353928 847101749 /nfs/dbraw/zinc/10/17/49/847101749.db2.gz BQDPGHNXIAULEZ-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001038160905 849802758 /nfs/dbraw/zinc/80/27/58/849802758.db2.gz JRRLWUDLUJPTER-SNVBAGLBSA-N 0 2 262.313 0.251 20 30 CCEDLN CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001038160905 849802765 /nfs/dbraw/zinc/80/27/65/849802765.db2.gz JRRLWUDLUJPTER-SNVBAGLBSA-N 0 2 262.313 0.251 20 30 CCEDLN C=CCC[NH+]1CC(N(C)C(=O)Cn2c[nH+]cc2C)C1 ZINC001043358677 850860051 /nfs/dbraw/zinc/86/00/51/850860051.db2.gz YSPMOHIMZMRMPG-UHFFFAOYSA-N 0 2 262.357 0.910 20 30 CCEDLN N#CC[C@@H](NC(=O)NCc1n[nH]c(=O)[nH]1)C(F)(F)F ZINC001413649142 903140836 /nfs/dbraw/zinc/14/08/36/903140836.db2.gz QWVBJLPBEMRTMU-SCSAIBSYSA-N 0 2 278.194 0.154 20 30 CCEDLN C[C@H](C#N)CNC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001413809635 903682311 /nfs/dbraw/zinc/68/23/11/903682311.db2.gz WPLMAANOLCQOBG-RKDXNWHRSA-N 0 2 278.316 0.559 20 30 CCEDLN Cc1ccc(Cn2c(=O)[nH]cc(C#N)c2=O)nc1Cl ZINC001307359626 908309229 /nfs/dbraw/zinc/30/92/29/908309229.db2.gz MAVITLSYJHMBSB-UHFFFAOYSA-N 0 2 276.683 0.813 20 30 CCEDLN N#Cc1nc(N)n(Cc2nc(=O)c3sccc3[nH]2)c1C#N ZINC001317785561 909492510 /nfs/dbraw/zinc/49/25/10/909492510.db2.gz MVTXXYDTGJISFP-UHFFFAOYSA-N 0 2 297.303 0.967 20 30 CCEDLN N#CC1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC001329699671 916135211 /nfs/dbraw/zinc/13/52/11/916135211.db2.gz XGLPFJRGIFLNCT-QMMMGPOBSA-N 0 2 266.326 0.305 20 30 CCEDLN C[C@H](C[NH2+]Cc1ccccc1C#N)NC(=O)c1ncn[nH]1 ZINC001420346404 923563850 /nfs/dbraw/zinc/56/38/50/923563850.db2.gz GWPMITNOTUBYIJ-SNVBAGLBSA-N 0 2 284.323 0.584 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2(C3(O)CCC3)CC2)c(C#N)c1=O ZINC001413920173 925387121 /nfs/dbraw/zinc/38/71/21/925387121.db2.gz NDPUYHLQJNOZPC-UHFFFAOYSA-N 0 2 290.323 0.052 20 30 CCEDLN COc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1C#N ZINC001362066063 927579750 /nfs/dbraw/zinc/57/97/50/927579750.db2.gz SXNIXDVQOWGBJU-UHFFFAOYSA-N 0 2 273.252 0.321 20 30 CCEDLN C[C@H](C#N)CNC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001362189441 927710062 /nfs/dbraw/zinc/71/00/62/927710062.db2.gz NGIASCFIPLSNKY-MRVPVSSYSA-N 0 2 287.279 0.156 20 30 CCEDLN N#Cc1ccc(C(=O)NCc2nc(O)cc(=O)[nH]2)cc1O ZINC001362720529 928409157 /nfs/dbraw/zinc/40/91/57/928409157.db2.gz QXWHSWZIYHCQKI-UHFFFAOYSA-N 0 2 286.247 0.395 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[C@@H]2SC(=N)NC2=O)s1 ZINC001362790997 928494189 /nfs/dbraw/zinc/49/41/89/928494189.db2.gz QGOCRIAMNMRCKY-QMMMGPOBSA-N 0 2 294.361 0.792 20 30 CCEDLN Cn1c(=O)[nH]c(NCCc2cccc(F)c2)c(C#N)c1=O ZINC001363724184 929520404 /nfs/dbraw/zinc/52/04/04/929520404.db2.gz BSCNAVVKDFRQKT-UHFFFAOYSA-N 0 2 288.282 0.739 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1 ZINC001588465591 958506301 /nfs/dbraw/zinc/50/63/01/958506301.db2.gz VIXQYKSJJGMQFW-GFCCVEGCSA-N 0 2 266.272 0.843 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC001588731060 984004946 /nfs/dbraw/zinc/00/49/46/984004946.db2.gz CKAOGOUYRUOSID-ZWNOBZJWSA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC001588731060 984004951 /nfs/dbraw/zinc/00/49/51/984004951.db2.gz CKAOGOUYRUOSID-ZWNOBZJWSA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC001588731602 984009363 /nfs/dbraw/zinc/00/93/63/984009363.db2.gz LCTGOKASNLINNI-WDEREUQCSA-N 0 2 266.301 0.008 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC001588731602 984009370 /nfs/dbraw/zinc/00/93/70/984009370.db2.gz LCTGOKASNLINNI-WDEREUQCSA-N 0 2 266.301 0.008 20 30 CCEDLN C=CCC(F)(F)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588742701 984033797 /nfs/dbraw/zinc/03/37/97/984033797.db2.gz JGHQTMZOLDVWFC-MRVPVSSYSA-N 0 2 273.239 0.733 20 30 CCEDLN C=CCC(F)(F)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588742701 984033802 /nfs/dbraw/zinc/03/38/02/984033802.db2.gz JGHQTMZOLDVWFC-MRVPVSSYSA-N 0 2 273.239 0.733 20 30 CCEDLN C=CC[C@@H]([NH2+][C@H](C)c1nnnn1C1CC1)C(=O)[O-] ZINC001588745538 984052586 /nfs/dbraw/zinc/05/25/86/984052586.db2.gz KINJHYLBRPBSKK-VXNVDRBHSA-N 0 2 251.290 0.688 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1ccc(C(=O)OC)o1)C(=O)[O-] ZINC001588866395 984425168 /nfs/dbraw/zinc/42/51/68/984425168.db2.gz OIASBKHLITZNED-JTQLQIEISA-N 0 2 283.280 0.812 20 30 CCEDLN C[C@@H]1CCn2ncc(C(=O)N=c3[nH][nH]cc3C#N)c2C1 ZINC000601635805 362334035 /nfs/dbraw/zinc/33/40/35/362334035.db2.gz CDRKSIFGDVFCRT-MRVPVSSYSA-N 0 2 270.296 0.734 20 30 CCEDLN CCOCCO[C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000057307935 348607164 /nfs/dbraw/zinc/60/71/64/348607164.db2.gz XAWGGNKBSNKHJM-QMMMGPOBSA-N 0 2 277.284 0.533 20 30 CCEDLN C[C@H](C(=O)N=c1ccc(C2CC2)n[nH]1)n1cnc(C#N)n1 ZINC000542138789 290946388 /nfs/dbraw/zinc/94/63/88/290946388.db2.gz MAJAWMQIQPREGT-MRVPVSSYSA-N 0 2 283.295 0.439 20 30 CCEDLN N#Cc1ccc(C(=O)NCCc2nc(N)no2)cc1 ZINC000359761443 356886380 /nfs/dbraw/zinc/88/63/80/356886380.db2.gz KEFPHQYFLRMCOK-UHFFFAOYSA-N 0 2 257.253 0.326 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCc3nccn3C2)c1C#N ZINC000377253006 357557977 /nfs/dbraw/zinc/55/79/77/357557977.db2.gz XOFMAZWJCLIDIL-VIFPVBQESA-N 0 2 270.296 0.409 20 30 CCEDLN C[C@H]1C[C@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CO1 ZINC000408174573 357953835 /nfs/dbraw/zinc/95/38/35/357953835.db2.gz SDDUXYJLCGIVCZ-CBAPKCEASA-N 0 2 260.297 0.944 20 30 CCEDLN Cc1cnn(C)c1S(=O)(=O)Nc1ncc(C#N)s1 ZINC000586753018 359284029 /nfs/dbraw/zinc/28/40/29/359284029.db2.gz FEJKOWBMMZGBKG-UHFFFAOYSA-N 0 2 283.338 0.279 20 30 CCEDLN Cc1nc(CN2CC[NH+](CCCSCC#N)CC2)n[nH]1 ZINC000611072227 363654807 /nfs/dbraw/zinc/65/48/07/363654807.db2.gz WGMWXRUHTGSFME-UHFFFAOYSA-N 0 2 294.428 0.878 20 30 CCEDLN CCC1(O)CN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1 ZINC000597630743 361168216 /nfs/dbraw/zinc/16/82/16/361168216.db2.gz DQTGHTIACAALQE-UHFFFAOYSA-N 0 2 293.348 0.978 20 30 CCEDLN N#Cc1ccc(C(=O)N=c2cc(C(N)=O)[nH][nH]2)cc1Cl ZINC000614631533 364687539 /nfs/dbraw/zinc/68/75/39/364687539.db2.gz XZCALMXYBGXUJR-UHFFFAOYSA-N 0 2 289.682 0.708 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CC[C@](F)(C#N)C2)s1 ZINC000615823751 365096633 /nfs/dbraw/zinc/09/66/33/365096633.db2.gz YLEMYQUWPLFNJA-JTQLQIEISA-N 0 2 269.305 0.008 20 30 CCEDLN N#Cc1nc(NC(=O)c2cn3c(n2)CCC3)[nH]c1C#N ZINC000567275708 291472385 /nfs/dbraw/zinc/47/23/85/291472385.db2.gz ZGASJISIFIVOLY-UHFFFAOYSA-N 0 2 267.252 0.548 20 30 CCEDLN C=CC[C@@H](C)NC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640322751 376315709 /nfs/dbraw/zinc/31/57/09/376315709.db2.gz BDWBIAQAQJQWNI-MRVPVSSYSA-N 0 2 263.301 0.344 20 30 CCEDLN C=CCCCS(=O)(=O)Nc1ncc(C(N)=O)s1 ZINC000291890922 388942453 /nfs/dbraw/zinc/94/24/53/388942453.db2.gz OUKCVDZREPNYJE-UHFFFAOYSA-N 0 2 275.355 0.950 20 30 CCEDLN C[C@H](CC#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000338064771 389072390 /nfs/dbraw/zinc/07/23/90/389072390.db2.gz KDPMNSKNDJHDSF-ZCFIWIBFSA-N 0 2 273.252 0.468 20 30 CCEDLN N#C[C@@]1(NC(=O)c2cc([N+](=O)[O-])ccc2O)CCOC1 ZINC000436940396 389987595 /nfs/dbraw/zinc/98/75/95/389987595.db2.gz WMRQGFPWFCWZNH-LBPRGKRZSA-N 0 2 277.236 0.713 20 30 CCEDLN CCOC(=O)c1c(C)n[nH]c1Cn1cnc(C#N)c1C#N ZINC000566497956 390623562 /nfs/dbraw/zinc/62/35/62/390623562.db2.gz PPIAHJOHISTCPT-UHFFFAOYSA-N 0 2 284.279 0.883 20 30 CCEDLN N#Cc1ccc(C(=O)NC2(c3nn[nH]n3)CC2)cc1O ZINC000357066458 144055735 /nfs/dbraw/zinc/05/57/35/144055735.db2.gz BUKXUCAIRJKVJP-UHFFFAOYSA-N 0 2 270.252 0.196 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3c(c2)C(=O)NC3=O)c1C#N ZINC000357163040 144066361 /nfs/dbraw/zinc/06/63/61/144066361.db2.gz JALNONASIYWILL-UHFFFAOYSA-N 0 2 295.258 0.148 20 30 CCEDLN CC[C@H]1C[C@@H](C(=O)N=c2[nH][nH]c(C)c2C#N)CC(=O)N1 ZINC000357235784 144071935 /nfs/dbraw/zinc/07/19/35/144071935.db2.gz WXDWMJDGLHOACN-BDAKNGLRSA-N 0 2 275.312 0.255 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C(C)(C)c2cnn(C)c2)c1C#N ZINC000357236842 144072133 /nfs/dbraw/zinc/07/21/33/144072133.db2.gz ZQZGWUFRHDSLIX-UHFFFAOYSA-N 0 2 272.312 0.662 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C(=O)c2ccc(F)cc2)c1C#N ZINC000357245892 144073245 /nfs/dbraw/zinc/07/32/45/144073245.db2.gz RJRLKDHBWJUZSV-UHFFFAOYSA-N 0 2 272.239 0.972 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc(C)nc2C)c1C#N ZINC000357258139 144075548 /nfs/dbraw/zinc/07/55/48/144075548.db2.gz NBCHQDXZBVLZNK-UHFFFAOYSA-N 0 2 256.269 0.671 20 30 CCEDLN C[C@H](Sc1n[nH]c(=O)[nH]1)C(=O)NC1(C#N)CCC1 ZINC000331577476 228113076 /nfs/dbraw/zinc/11/30/76/228113076.db2.gz LCCYVEPTKSNJND-LURJTMIESA-N 0 2 267.314 0.553 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2ncccn2)cn1 ZINC000131788991 260411234 /nfs/dbraw/zinc/41/12/34/260411234.db2.gz ZKHWWWXCOMFENQ-UHFFFAOYSA-N 0 2 261.266 0.544 20 30 CCEDLN N#CCC(=O)N1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000294746974 263167024 /nfs/dbraw/zinc/16/70/24/263167024.db2.gz YRJGBXDUTNIPIZ-MRVPVSSYSA-N 0 2 281.209 0.471 20 30 CCEDLN N#CCC(=O)N1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000294746974 263167025 /nfs/dbraw/zinc/16/70/25/263167025.db2.gz YRJGBXDUTNIPIZ-MRVPVSSYSA-N 0 2 281.209 0.471 20 30 CCEDLN N#Cc1nc(NC(=O)c2n[nH]c3c2CCC3)[nH]c1C#N ZINC000122555401 303216950 /nfs/dbraw/zinc/21/69/50/303216950.db2.gz VGSZOKCHSGXDDY-UHFFFAOYSA-N 0 2 267.252 0.617 20 30 CCEDLN C[C@@H](O)CCN(C)C([O-])=[NH+]c1cccn(C)c1=O ZINC000331013359 328473325 /nfs/dbraw/zinc/47/33/25/328473325.db2.gz FVZRAWUGAHYTFN-SECBINFHSA-N 0 2 253.302 0.634 20 30 CCEDLN CN(C[C@@H]1CCOC1)C([O-])=[NH+]c1cccn(C)c1=O ZINC000331206902 328478040 /nfs/dbraw/zinc/47/80/40/328478040.db2.gz YNQAIOHVMQUINQ-JTQLQIEISA-N 0 2 265.313 0.899 20 30 CCEDLN CC#CCCNC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000434065614 330635001 /nfs/dbraw/zinc/63/50/01/330635001.db2.gz JAAKSVGHXKBOPF-UHFFFAOYSA-N 0 2 284.323 0.834 20 30 CCEDLN Cc1cc(=NC(=O)N=c2cc(C)c(C)n[nH]2)[nH]n1CCC#N ZINC000446150446 330845444 /nfs/dbraw/zinc/84/54/44/330845444.db2.gz XRZYHGNTPYNNOI-UHFFFAOYSA-N 0 2 299.338 1.000 20 30 CCEDLN C#CCCNC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000738457877 581332162 /nfs/dbraw/zinc/33/21/62/581332162.db2.gz ZJVORGPXOUBOKW-UHFFFAOYSA-N 0 2 267.329 0.200 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738494324 581361431 /nfs/dbraw/zinc/36/14/31/581361431.db2.gz AJZIAMBQPVAUSZ-UWVGGRQHSA-N 0 2 298.343 0.071 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738494324 581361433 /nfs/dbraw/zinc/36/14/33/581361433.db2.gz AJZIAMBQPVAUSZ-UWVGGRQHSA-N 0 2 298.343 0.071 20 30 CCEDLN CC(C)(C#N)CC(=O)NS(=O)(=O)c1cccnc1 ZINC000786270690 581435704 /nfs/dbraw/zinc/43/57/04/581435704.db2.gz GSHVBPUVGRUXNE-UHFFFAOYSA-N 0 2 267.310 0.826 20 30 CCEDLN N#CC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCSCC1 ZINC000756027897 581654860 /nfs/dbraw/zinc/65/48/60/581654860.db2.gz MLQAXIUQVWUGNM-SSDOTTSWSA-N 0 2 298.393 0.448 20 30 CCEDLN Cc1cnc(NS(=O)(=O)c2ccc(C#N)nc2)nc1 ZINC000758424026 581745273 /nfs/dbraw/zinc/74/52/73/581745273.db2.gz DGQHSHSIWBUEPX-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN O=C1CNC(=O)N1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000770616315 581756445 /nfs/dbraw/zinc/75/64/45/581756445.db2.gz XYNOIMRBDSVIGJ-UHFFFAOYSA-N 0 2 264.197 0.186 20 30 CCEDLN C#CCN(CC#CC)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742713254 581793468 /nfs/dbraw/zinc/79/34/68/581793468.db2.gz VUFLPOKXBVRBCF-VIFPVBQESA-N 0 2 263.322 0.028 20 30 CCEDLN CCc1nn(CCCC#N)c(=O)c(-c2nn[nH]n2)c1CC ZINC000736705978 581822499 /nfs/dbraw/zinc/82/24/99/581822499.db2.gz RFWBHCIKJXSUCK-UHFFFAOYSA-N 0 2 287.327 0.852 20 30 CCEDLN C=C(C)COCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000762555728 581951248 /nfs/dbraw/zinc/95/12/48/581951248.db2.gz VVUVAKPLOASJCL-QMMMGPOBSA-N 0 2 271.342 0.252 20 30 CCEDLN N#Cc1ccc(OCC[N@@H+]2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000043704701 599977978 /nfs/dbraw/zinc/97/79/78/599977978.db2.gz GLAHSACQWQXWMU-ZDUSSCGKSA-N 0 2 276.292 0.722 20 30 CCEDLN N#Cc1ccc(OCC[N@H+]2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000043704701 599977979 /nfs/dbraw/zinc/97/79/79/599977979.db2.gz GLAHSACQWQXWMU-ZDUSSCGKSA-N 0 2 276.292 0.722 20 30 CCEDLN N#CCNC(=O)C[N@H+]1CCN(C(=O)[O-])CC12CCCCC2 ZINC000831102843 603914647 /nfs/dbraw/zinc/91/46/47/603914647.db2.gz WIYDPXNYVAUPTP-UHFFFAOYSA-N 0 2 294.355 0.625 20 30 CCEDLN N#CCNC(=O)C[N@@H+]1CCN(C(=O)[O-])CC12CCCCC2 ZINC000831102843 603914650 /nfs/dbraw/zinc/91/46/50/603914650.db2.gz WIYDPXNYVAUPTP-UHFFFAOYSA-N 0 2 294.355 0.625 20 30 CCEDLN C#CCC[N@H+]1CCCN(C(=O)c2[nH]nc(C)c2[O-])CC1 ZINC000980981724 613006853 /nfs/dbraw/zinc/00/68/53/613006853.db2.gz GOUHTHJEHXFCMC-UHFFFAOYSA-N 0 2 276.340 0.595 20 30 CCEDLN C#CCC[N@@H+]1CCCN(C(=O)c2[nH]nc(C)c2[O-])CC1 ZINC000980981724 613006855 /nfs/dbraw/zinc/00/68/55/613006855.db2.gz GOUHTHJEHXFCMC-UHFFFAOYSA-N 0 2 276.340 0.595 20 30 CCEDLN C#C[C@@H]1CCCCN1C(=O)C[C@@H]1SC(=N)NC1=O ZINC000890647453 613101490 /nfs/dbraw/zinc/10/14/90/613101490.db2.gz FUNYURRWOIUBDF-BDAKNGLRSA-N 0 2 265.338 0.557 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CC[C@H](OC)C[C@@H]1C(=O)[O-] ZINC000833369143 613293448 /nfs/dbraw/zinc/29/34/48/613293448.db2.gz HCYQFGAPAQYBTR-QWHCGFSZSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@H](OC)C[C@@H]1C(=O)[O-] ZINC000833369143 613293449 /nfs/dbraw/zinc/29/34/49/613293449.db2.gz HCYQFGAPAQYBTR-QWHCGFSZSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)C[C@H](NC(=O)NCCc1cn(C)c[nH+]1)C(=O)[O-] ZINC000909024287 613358765 /nfs/dbraw/zinc/35/87/65/613358765.db2.gz CHEGXFKAAFFUIX-NSHDSACASA-N 0 2 280.328 0.681 20 30 CCEDLN C=C(Cl)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@H]1CCCOC1 ZINC000901040345 613390155 /nfs/dbraw/zinc/39/01/55/613390155.db2.gz LEZNZJLJZYYVMQ-IUCAKERBSA-N 0 2 296.776 0.081 20 30 CCEDLN C=CC[C@@H]1CCN1C(=O)C[C@@H]1SC(=N)NC1=O ZINC000890559752 613409023 /nfs/dbraw/zinc/40/90/23/613409023.db2.gz CPRHHRIBACMPGJ-SFYZADRCSA-N 0 2 253.327 0.720 20 30 CCEDLN C=C[C@@H](C)ONC(=O)CSCC(=O)N1CCOCC1 ZINC000846541406 613443686 /nfs/dbraw/zinc/44/36/86/613443686.db2.gz GYFWSMNZCLTRCV-SNVBAGLBSA-N 0 2 288.369 0.201 20 30 CCEDLN C=CCCCN(CC)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000890814013 613466929 /nfs/dbraw/zinc/46/69/29/613466929.db2.gz KNEKIPBYJOUBBZ-UHFFFAOYSA-N 0 2 289.339 0.886 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000819607190 613469005 /nfs/dbraw/zinc/46/90/05/613469005.db2.gz ZMKAHMYVFBUBSV-CIUDSAMLSA-N 0 2 283.353 0.250 20 30 CCEDLN C=CCCONC(=O)CSc1nnnn1C1CC1 ZINC000856029741 613576580 /nfs/dbraw/zinc/57/65/80/613576580.db2.gz BCUFANFWGCODHH-UHFFFAOYSA-N 0 2 269.330 0.724 20 30 CCEDLN CC(=NNC[C@H](C)O)c1cc([N+](=O)[O-])ccc1O ZINC000814961776 613655588 /nfs/dbraw/zinc/65/55/88/613655588.db2.gz RSYMIDMBLIAXDD-ZETCQYMHSA-N 0 2 253.258 0.995 20 30 CCEDLN C=CCOCCCC(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823516258 613879634 /nfs/dbraw/zinc/87/96/34/613879634.db2.gz DGKQBGFPYPOGGX-LBPRGKRZSA-N 0 2 299.371 0.379 20 30 CCEDLN C=CCOCCCC(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823516258 613879635 /nfs/dbraw/zinc/87/96/35/613879635.db2.gz DGKQBGFPYPOGGX-LBPRGKRZSA-N 0 2 299.371 0.379 20 30 CCEDLN C=CCOC[C@@H](NC(=O)C(F)(F)F)C(=O)OC ZINC000797761593 613881563 /nfs/dbraw/zinc/88/15/63/613881563.db2.gz HOWLFXHWJJAZOK-ZCFIWIBFSA-N 0 2 255.192 0.409 20 30 CCEDLN CC(=O)N[C@H]1C(C)=NN(c2cc(C#N)cc(Cl)n2)C1=O ZINC000871955687 613969229 /nfs/dbraw/zinc/96/92/29/613969229.db2.gz XGPVPDMUZNLMIF-NSHDSACASA-N 0 2 291.698 0.834 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000818193588 615061631 /nfs/dbraw/zinc/06/16/31/615061631.db2.gz BOGBDFPIPWHDJG-VHSXEESVSA-N 0 2 255.318 0.399 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+](C)[C@H](C)C(=O)[O-] ZINC000818193588 615061632 /nfs/dbraw/zinc/06/16/32/615061632.db2.gz BOGBDFPIPWHDJG-VHSXEESVSA-N 0 2 255.318 0.399 20 30 CCEDLN Cc1cccc(F)c1NN=C1C(=O)NC(=O)NC1=O ZINC000814227332 641061316 /nfs/dbraw/zinc/06/13/16/641061316.db2.gz SMIVVEBTZHLCGH-UHFFFAOYSA-N 0 2 264.216 0.268 20 30 CCEDLN Cc1csc([C@H](C#N)C(=O)CCn2ncn(C)c2=O)n1 ZINC000815898149 641128653 /nfs/dbraw/zinc/12/86/53/641128653.db2.gz UTQDAFLTWYPJAG-SECBINFHSA-N 0 2 291.336 0.613 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)o1 ZINC000843875088 643121512 /nfs/dbraw/zinc/12/15/12/643121512.db2.gz JKTPNFXWIFZMDH-UHFFFAOYSA-N 0 2 287.279 0.995 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2nccnc2C#N)C1 ZINC000866284754 645512404 /nfs/dbraw/zinc/51/24/04/645512404.db2.gz SIJWDMPCPYXUFX-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCCCO1 ZINC000132668159 647557788 /nfs/dbraw/zinc/55/77/88/647557788.db2.gz PMDUQXXWNXIBNF-ZJUUUORDSA-N 0 2 261.281 0.881 20 30 CCEDLN COCCCNC(=O)C(C#N)=C(O)c1ccc(C)n1C ZINC000193361240 649534763 /nfs/dbraw/zinc/53/47/63/649534763.db2.gz IYJROSRPRJSIAJ-NSHDSACASA-N 0 2 277.324 0.809 20 30 CCEDLN CC#CCCCC(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001267210981 791679782 /nfs/dbraw/zinc/67/97/82/791679782.db2.gz OGDWDQLHVSHRSY-UHFFFAOYSA-N 0 2 279.344 0.252 20 30 CCEDLN CC#CCCCC(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001267210981 791679792 /nfs/dbraw/zinc/67/97/92/791679792.db2.gz OGDWDQLHVSHRSY-UHFFFAOYSA-N 0 2 279.344 0.252 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCCC3(CC3)C2)c(C#N)c1=O ZINC001120831556 798945108 /nfs/dbraw/zinc/94/51/08/798945108.db2.gz GPPBRCDJSBYFNX-UHFFFAOYSA-N 0 2 260.297 0.326 20 30 CCEDLN C=C[C@H]1CCCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120927057 798963610 /nfs/dbraw/zinc/96/36/10/798963610.db2.gz LFEOUEGARNSQFO-VIFPVBQESA-N 0 2 260.297 0.490 20 30 CCEDLN N#CCN1CCCO[C@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001149746477 800296321 /nfs/dbraw/zinc/29/63/21/800296321.db2.gz RQYQHLKUGYIGAT-BDAKNGLRSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCN1CCCO[C@H](CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001149746477 800296324 /nfs/dbraw/zinc/29/63/24/800296324.db2.gz RQYQHLKUGYIGAT-BDAKNGLRSA-N 0 2 297.252 0.617 20 30 CCEDLN C#C[C@](C)([NH3+])C(=O)Nc1ccnn1-c1cc[nH+]cc1 ZINC001218743359 804105701 /nfs/dbraw/zinc/10/57/01/804105701.db2.gz SBERUZXCNWXJSL-ZDUSSCGKSA-N 0 2 255.281 0.556 20 30 CCEDLN C=CCCC(=O)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001226527792 805242905 /nfs/dbraw/zinc/24/29/05/805242905.db2.gz OHWIIRVUDZSZPK-UHFFFAOYSA-N 0 2 279.344 0.557 20 30 CCEDLN C=CCS(=O)(=O)Nc1nnccc1C(=O)OCC ZINC001259923446 808805565 /nfs/dbraw/zinc/80/55/65/808805565.db2.gz KFWGUKVKPCHEGZ-UHFFFAOYSA-N 0 2 271.298 0.581 20 30 CCEDLN C[C@H]1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C(C)(C)C1 ZINC001262685541 809394136 /nfs/dbraw/zinc/39/41/36/809394136.db2.gz FJKJDWHRJNHXAT-MRVPVSSYSA-N 0 2 262.313 0.570 20 30 CCEDLN C=C(C)CCC(=O)NC1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267648006 811615554 /nfs/dbraw/zinc/61/55/54/811615554.db2.gz ODWVNLSGSFKGPA-UHFFFAOYSA-N 0 2 265.317 0.167 20 30 CCEDLN C=C[C@H](CC)CC(=O)NCC1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001268867927 813124295 /nfs/dbraw/zinc/12/42/95/813124295.db2.gz WRWPPRYTAVENDI-SNVBAGLBSA-N 0 2 293.371 0.661 20 30 CCEDLN N#CCN1CC[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001269025742 813182905 /nfs/dbraw/zinc/18/29/05/813182905.db2.gz GDCHOIWJWXVRRF-NKWVEPMBSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN1CC[C@H](NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001269025742 813182912 /nfs/dbraw/zinc/18/29/12/813182912.db2.gz GDCHOIWJWXVRRF-NKWVEPMBSA-N 0 2 253.199 0.601 20 30 CCEDLN C=CC[N@@H+]1CCO[C@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035337076 819478476 /nfs/dbraw/zinc/47/84/76/819478476.db2.gz PMTXGXXDYOYSQI-SNVBAGLBSA-N 0 2 280.328 0.040 20 30 CCEDLN C=CC[N@H+]1CCO[C@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035337076 819478482 /nfs/dbraw/zinc/47/84/82/819478482.db2.gz PMTXGXXDYOYSQI-SNVBAGLBSA-N 0 2 280.328 0.040 20 30 CCEDLN C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2c[nH+]ccc2N(C)C)C1 ZINC001080793767 820641813 /nfs/dbraw/zinc/64/18/13/820641813.db2.gz GAVARMFNDVZRBP-TZMCWYRMSA-N 0 2 286.379 0.831 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)C(F)C(F)(F)F)CCO1 ZINC001273261130 821480249 /nfs/dbraw/zinc/48/02/49/821480249.db2.gz PUFCRRFEWSBXCJ-JGVFFNPUSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)[C@@H](F)C(F)(F)F)CCO1 ZINC001273261130 821480251 /nfs/dbraw/zinc/48/02/51/821480251.db2.gz PUFCRRFEWSBXCJ-JGVFFNPUSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCNC[C@@H]1C#N ZINC001183612071 844044024 /nfs/dbraw/zinc/04/40/24/844044024.db2.gz KNFOOEPOQKVMTG-STQMWFEESA-N 0 2 284.319 0.398 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCOC[C@@H]1C#N ZINC001183611186 844044236 /nfs/dbraw/zinc/04/42/36/844044236.db2.gz ZQRDTMBBLITOJB-OLZOCXBDSA-N 0 2 285.303 0.825 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCOC[C@H]1C#N ZINC001183611185 844044744 /nfs/dbraw/zinc/04/47/44/844044744.db2.gz ZQRDTMBBLITOJB-CHWSQXEVSA-N 0 2 285.303 0.825 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCNC[C@H]1C#N ZINC001183612065 844044807 /nfs/dbraw/zinc/04/48/07/844044807.db2.gz KNFOOEPOQKVMTG-CHWSQXEVSA-N 0 2 284.319 0.398 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nnc(Cl)cc1C#N ZINC001159320464 839123794 /nfs/dbraw/zinc/12/37/94/839123794.db2.gz VUQWFLVWAZFFJZ-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nnc(Cl)cc1C#N ZINC001159320464 839123800 /nfs/dbraw/zinc/12/38/00/839123800.db2.gz VUQWFLVWAZFFJZ-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN N#Cc1cnc(NC(=O)C(CO)C(F)(F)F)cn1 ZINC001183278520 843988919 /nfs/dbraw/zinc/98/89/19/843988919.db2.gz HJYNGURTVQAXMC-LURJTMIESA-N 0 2 260.175 0.458 20 30 CCEDLN N#Cc1cnc(NC(=O)[C@H](CO)C(F)(F)F)cn1 ZINC001183278520 843988926 /nfs/dbraw/zinc/98/89/26/843988926.db2.gz HJYNGURTVQAXMC-LURJTMIESA-N 0 2 260.175 0.458 20 30 CCEDLN N#CCS(=O)(=O)N[C@H](C#N)c1ccc(F)cc1 ZINC001192994093 845949102 /nfs/dbraw/zinc/94/91/02/845949102.db2.gz NYJORWUZRGYGGX-SNVBAGLBSA-N 0 2 253.258 0.833 20 30 CCEDLN CCOC(=O)[C@H](C#N)NC(=O)c1ccc(O)c(F)c1F ZINC001192841800 845919286 /nfs/dbraw/zinc/91/92/86/845919286.db2.gz BSBXISCDXOQXNI-ZETCQYMHSA-N 0 2 284.218 0.855 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ncccc1N1CCOCC1 ZINC001193113020 845982625 /nfs/dbraw/zinc/98/26/25/845982625.db2.gz XMGOLSCWWQAPNI-SNVBAGLBSA-N 0 2 296.352 0.572 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cc(F)cc(C(N)=O)c1 ZINC001193150046 846006482 /nfs/dbraw/zinc/00/64/82/846006482.db2.gz CIGRFNCWMLDPEF-LURJTMIESA-N 0 2 271.273 0.578 20 30 CCEDLN Cc1noc(NC(=O)c2snnc2CO)c1C#N ZINC001196348709 846727368 /nfs/dbraw/zinc/72/73/68/846727368.db2.gz XQEDPXKXKRYKPI-UHFFFAOYSA-N 0 2 265.254 0.451 20 30 CCEDLN COC(=O)CCCS(=O)(=O)Nc1c(C)ccnc1C#N ZINC001201906224 847832954 /nfs/dbraw/zinc/83/29/54/847832954.db2.gz PFVDTLUOEITECC-UHFFFAOYSA-N 0 2 297.336 0.957 20 30 CCEDLN C=CCOc1ccc(CC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC001137240331 848272039 /nfs/dbraw/zinc/27/20/39/848272039.db2.gz YYCGAFMBYQFZMB-UHFFFAOYSA-N 0 2 288.307 0.934 20 30 CCEDLN C#CCCN1CC(CCO)(NC(=O)C(F)C(F)(F)F)C1 ZINC001276050618 848910252 /nfs/dbraw/zinc/91/02/52/848910252.db2.gz IHEXCRXGJBPDIM-SECBINFHSA-N 0 2 296.264 0.463 20 30 CCEDLN C#CCONC(=O)[C@H]1CC(=O)N(C)c2ccccc21 ZINC001118786910 856442813 /nfs/dbraw/zinc/44/28/13/856442813.db2.gz QFQHRGQLUQTYOY-NSHDSACASA-N 0 2 258.277 0.818 20 30 CCEDLN CC#CCCCC(=O)N(C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001323970006 912606002 /nfs/dbraw/zinc/60/60/02/912606002.db2.gz MBLFDRFULGGKNR-UHFFFAOYSA-N 0 2 291.355 0.347 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCOCC(F)F ZINC000791837672 899802043 /nfs/dbraw/zinc/80/20/43/899802043.db2.gz TZBBOABPNBMVQR-MRVPVSSYSA-N 0 2 285.250 0.983 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC001412154346 901502593 /nfs/dbraw/zinc/50/25/93/901502593.db2.gz GAQBTXCQCJTUFS-SNVBAGLBSA-N 0 2 283.291 0.519 20 30 CCEDLN N#Cc1ccc(C(=O)NCC2=NC(=O)CC(=O)N2)s1 ZINC001412374949 901667292 /nfs/dbraw/zinc/66/72/92/901667292.db2.gz KOCCFWIMSKWWAF-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN N#Cc1ccc(C(=O)NCc2nc(O)cc(=O)[nH]2)s1 ZINC001412374949 901667297 /nfs/dbraw/zinc/66/72/97/901667297.db2.gz KOCCFWIMSKWWAF-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN Cn1nnc(NS(=O)(=O)c2cccc(CC#N)c2)n1 ZINC001413426777 902940575 /nfs/dbraw/zinc/94/05/75/902940575.db2.gz JPXJEVZSPGFJMA-UHFFFAOYSA-N 0 2 278.297 0.077 20 30 CCEDLN O=C(C#CC1CC1)NCCNC(=O)C(F)C(F)(F)F ZINC001292714412 906329897 /nfs/dbraw/zinc/32/98/97/906329897.db2.gz LPDAZNKHXDWKBO-SECBINFHSA-N 0 2 280.221 0.533 20 30 CCEDLN O=C(C#CC1CC1)NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001292714412 906329912 /nfs/dbraw/zinc/32/99/12/906329912.db2.gz LPDAZNKHXDWKBO-SECBINFHSA-N 0 2 280.221 0.533 20 30 CCEDLN C[C@H](C#N)C(=O)NC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001387806466 909269058 /nfs/dbraw/zinc/26/90/58/909269058.db2.gz PMCTXKFMJQUGDK-IYSWYEEDSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@H](C#N)C(=O)NC1CN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001387806466 909269072 /nfs/dbraw/zinc/26/90/72/909269072.db2.gz PMCTXKFMJQUGDK-IYSWYEEDSA-N 0 2 281.209 0.373 20 30 CCEDLN O=c1[n-]c(C[NH+]2CCC3(CC2)CC(=O)C=CO3)n[nH]1 ZINC001335203477 920018804 /nfs/dbraw/zinc/01/88/04/920018804.db2.gz PJZWLYALPNEBAX-UHFFFAOYSA-N 0 2 264.285 0.348 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CSC2(C)C)c(C#N)c1=O ZINC001336596107 920860749 /nfs/dbraw/zinc/86/07/49/920860749.db2.gz RJAYEAUQZNSJQK-ZETCQYMHSA-N 0 2 266.326 0.251 20 30 CCEDLN Cc1nn(C)cc1CCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001342559848 923005464 /nfs/dbraw/zinc/00/54/64/923005464.db2.gz CBUKHUAYGRUUIO-GFCCVEGCSA-N 0 2 299.334 0.986 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@]1(F)CCOC1 ZINC001347202422 924397577 /nfs/dbraw/zinc/39/75/77/924397577.db2.gz CFPFMOPDFAURNQ-PELKAZGASA-N 0 2 265.244 0.440 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H](c2cccnc2)C2CC2)c(C#N)c1=O ZINC001413887337 925996586 /nfs/dbraw/zinc/99/65/86/925996586.db2.gz OVUYGPQDWJYKQI-GFCCVEGCSA-N 0 2 297.318 0.903 20 30 CCEDLN Cn1ccnc1[C@@H](C#N)C(=O)c1cn(C2CC2)nn1 ZINC001356567594 926402007 /nfs/dbraw/zinc/40/20/07/926402007.db2.gz QMUVYAADLCUKAD-VIFPVBQESA-N 0 2 256.269 0.837 20 30 CCEDLN C[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccc(C#N)cc1 ZINC001363730270 929527154 /nfs/dbraw/zinc/52/71/54/929527154.db2.gz LDVHXAFSLOQGAL-SECBINFHSA-N 0 2 295.302 0.990 20 30 CCEDLN C[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccc(C#N)cc1 ZINC001363730344 929527564 /nfs/dbraw/zinc/52/75/64/929527564.db2.gz LDVHXAFSLOQGAL-VIFPVBQESA-N 0 2 295.302 0.990 20 30 CCEDLN C#C[C@H](C)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001448151339 930836117 /nfs/dbraw/zinc/83/61/17/930836117.db2.gz FHMKPZCODXEHBL-QMMMGPOBSA-N 0 2 272.264 0.018 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)co1 ZINC001448461424 930892779 /nfs/dbraw/zinc/89/27/79/930892779.db2.gz VYBFOCGWAZYESF-QMMMGPOBSA-N 0 2 287.279 0.995 20 30 CCEDLN C#CC[N@@H+](CCN1C(=O)c2ccccc2C1=O)CC(=O)[O-] ZINC000092483239 949157625 /nfs/dbraw/zinc/15/76/25/949157625.db2.gz BXQNKSCCEKMNGE-UHFFFAOYSA-N 0 2 286.287 0.302 20 30 CCEDLN C#CC[N@H+](CCN1C(=O)c2ccccc2C1=O)CC(=O)[O-] ZINC000092483239 949157634 /nfs/dbraw/zinc/15/76/34/949157634.db2.gz BXQNKSCCEKMNGE-UHFFFAOYSA-N 0 2 286.287 0.302 20 30 CCEDLN CC[N@@H+](CC(=O)[O-])CC(=O)N(CCC#N)CCC#N ZINC000038018182 957347161 /nfs/dbraw/zinc/34/71/61/957347161.db2.gz HLJVWFQTHLUFBO-UHFFFAOYSA-N 0 2 266.301 0.049 20 30 CCEDLN CC[N@H+](CC(=O)[O-])CC(=O)N(CCC#N)CCC#N ZINC000038018182 957347157 /nfs/dbraw/zinc/34/71/57/957347157.db2.gz HLJVWFQTHLUFBO-UHFFFAOYSA-N 0 2 266.301 0.049 20 30 CCEDLN C#C[C@H]([NH2+]CCS(=O)(=O)CC(=O)[O-])c1ccccc1 ZINC001588386391 957978584 /nfs/dbraw/zinc/97/85/84/957978584.db2.gz QOIBDTFVEKGZBI-LBPRGKRZSA-N 0 2 281.333 0.450 20 30 CCEDLN C=C(Cl)C[N@@H+](CCNC(=O)CNC(=O)[O-])C1CC1 ZINC001573339681 962892944 /nfs/dbraw/zinc/89/29/44/962892944.db2.gz VRHPXGHVVGDGHU-UHFFFAOYSA-N 0 2 275.736 0.587 20 30 CCEDLN C=C(Cl)C[N@H+](CCNC(=O)CNC(=O)[O-])C1CC1 ZINC001573339681 962892959 /nfs/dbraw/zinc/89/29/59/962892959.db2.gz VRHPXGHVVGDGHU-UHFFFAOYSA-N 0 2 275.736 0.587 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1ccc(C)nn1)C(=O)[O-] ZINC001573369766 963101722 /nfs/dbraw/zinc/10/17/22/963101722.db2.gz ZQGWCHUORSQVRQ-NSHDSACASA-N 0 2 251.286 0.530 20 30 CCEDLN CN(C)C(=O)C1([NH2+]Cc2cccc(C(=O)[O-])c2C#N)CC1 ZINC001598113233 990510248 /nfs/dbraw/zinc/51/02/48/990510248.db2.gz CTAYESJPTAFOGB-UHFFFAOYSA-N 0 2 287.319 0.967 20 30 CCEDLN Cc1nc(C(=O)NN2CCCNC2=O)ccc1C#N ZINC000273045104 192029499 /nfs/dbraw/zinc/02/94/99/192029499.db2.gz GUOHAEFLGSQUJA-UHFFFAOYSA-N 0 2 259.269 0.322 20 30 CCEDLN CCn1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000114537214 349834423 /nfs/dbraw/zinc/83/44/23/349834423.db2.gz OHWXMWWWBCXTKX-UHFFFAOYSA-N 0 2 255.241 0.622 20 30 CCEDLN CC(C)(C)n1cc(C(=O)N=c2[nH][nH]cc2C#N)cn1 ZINC000601640587 362337801 /nfs/dbraw/zinc/33/78/01/362337801.db2.gz HSZPXDQONNPLCQ-UHFFFAOYSA-N 0 2 258.285 0.907 20 30 CCEDLN Cc1c(Cl)cnc(NCCc2nc(N)no2)c1C#N ZINC000343512287 137139944 /nfs/dbraw/zinc/13/99/44/137139944.db2.gz OMTKOXPBKPBCLV-UHFFFAOYSA-N 0 2 278.703 0.787 20 30 CCEDLN C=CCC1(NC(=O)CSc2n[nH]c(=O)[nH]2)CCOCC1 ZINC000618249081 365958607 /nfs/dbraw/zinc/95/86/07/365958607.db2.gz FWTWHNXAPZKZMB-UHFFFAOYSA-N 0 2 298.368 0.844 20 30 CCEDLN C=CCN(CC(F)(F)F)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000274992804 353178270 /nfs/dbraw/zinc/17/82/70/353178270.db2.gz MXYUBLFCLXTTNX-UHFFFAOYSA-N 0 2 296.274 0.767 20 30 CCEDLN C#CCCCCNC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000156460796 188263602 /nfs/dbraw/zinc/26/36/02/188263602.db2.gz YHNJREHKDYNAGV-UHFFFAOYSA-N 0 2 286.335 0.793 20 30 CCEDLN COC(=O)[C@H]1CC[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000287746891 353664792 /nfs/dbraw/zinc/66/47/92/353664792.db2.gz WUUBWPICMBKVDO-BQBZGAKWSA-N 0 2 273.252 0.291 20 30 CCEDLN CCN1CCOC[C@@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000377122787 357539640 /nfs/dbraw/zinc/53/96/40/357539640.db2.gz JYWJJZICDITTSZ-LLVKDONJSA-N 0 2 289.339 0.240 20 30 CCEDLN CCC[C@@H](C#N)NC(=O)Cc1n[nH]c(=NC)s1 ZINC000544735730 358549868 /nfs/dbraw/zinc/54/98/68/358549868.db2.gz ASCOMXKICUQKNJ-ZETCQYMHSA-N 0 2 253.331 0.353 20 30 CCEDLN N#Cc1cscc1C(=O)N=c1cc(C(N)=O)[nH][nH]1 ZINC000590306740 359436940 /nfs/dbraw/zinc/43/69/40/359436940.db2.gz CVGUFUFBWHDHNS-UHFFFAOYSA-N 0 2 261.266 0.116 20 30 CCEDLN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N=c1cc(C(N)=O)[nH][nH]1 ZINC000611141707 363664383 /nfs/dbraw/zinc/66/43/83/363664383.db2.gz UXTLXCBQWHCMNP-MRVPVSSYSA-N 0 2 299.290 0.208 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1CCNC(=O)C1 ZINC000563762065 291250331 /nfs/dbraw/zinc/25/03/31/291250331.db2.gz KKRGVAWSKQAQQO-QMMMGPOBSA-N 0 2 273.296 0.045 20 30 CCEDLN N#Cc1c2c(cnc1NCCc1nc(N)no1)CCC2 ZINC000564652479 291290716 /nfs/dbraw/zinc/29/07/16/291290716.db2.gz YIMHSFDTOVSEQC-UHFFFAOYSA-N 0 2 270.296 0.314 20 30 CCEDLN N#C[C@@]1(F)CCN(Cc2cc(=O)n3[nH]ccc3n2)C1 ZINC000615637900 365031778 /nfs/dbraw/zinc/03/17/78/365031778.db2.gz JRZOCHGTCPHGER-LBPRGKRZSA-N 0 2 261.260 0.460 20 30 CCEDLN C=CC[C@H](C)NC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640322760 376315341 /nfs/dbraw/zinc/31/53/41/376315341.db2.gz BDWBIAQAQJQWNI-QMMMGPOBSA-N 0 2 263.301 0.344 20 30 CCEDLN N#Cc1ccncc1N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000516903559 249187709 /nfs/dbraw/zinc/18/77/09/249187709.db2.gz ZLQQEEVYGMBHIK-UHFFFAOYSA-N 0 2 285.311 0.099 20 30 CCEDLN C=CCS(=O)(=O)CCNC(=O)[C@@H](F)C(F)(F)F ZINC000290323507 388903403 /nfs/dbraw/zinc/90/34/03/388903403.db2.gz AZBDPSFXPPMSDG-ZCFIWIBFSA-N 0 2 277.239 0.604 20 30 CCEDLN C=CCS(=O)(=O)CCNC(=O)C(F)C(F)(F)F ZINC000290323507 388903404 /nfs/dbraw/zinc/90/34/04/388903404.db2.gz AZBDPSFXPPMSDG-ZCFIWIBFSA-N 0 2 277.239 0.604 20 30 CCEDLN C#CCCCC(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000191959405 389020857 /nfs/dbraw/zinc/02/08/57/389020857.db2.gz MFTDKZDXUINYMK-UHFFFAOYSA-N 0 2 288.354 0.652 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N(CCC#N)CCC#N)c2=O ZINC000355635672 389106713 /nfs/dbraw/zinc/10/67/13/389106713.db2.gz UWTZIDXZPFWSTD-UHFFFAOYSA-N 0 2 298.306 0.943 20 30 CCEDLN N#C[C@]1(NC(=O)C2=NN(c3ccccc3)CC2=O)CCOC1 ZINC000358444516 389150706 /nfs/dbraw/zinc/15/07/06/389150706.db2.gz MNPDJKGQUFORTP-OAHLLOKOSA-N 0 2 298.302 0.990 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+](C)CC2CCOCC2)CC1 ZINC000155787551 389321476 /nfs/dbraw/zinc/32/14/76/389321476.db2.gz FNTLAVCLJQBWFK-UHFFFAOYSA-N 0 2 293.411 0.122 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)NC(=O)[C@@H]2CCCOC2)c1 ZINC000408489831 389367806 /nfs/dbraw/zinc/36/78/06/389367806.db2.gz WJXBYDHHEONWKF-SNVBAGLBSA-N 0 2 295.320 0.185 20 30 CCEDLN CC(C)[C@@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000264731186 389350747 /nfs/dbraw/zinc/35/07/47/389350747.db2.gz HZWMCULOLDRUBO-SECBINFHSA-N 0 2 287.279 0.714 20 30 CCEDLN Cc1cc(NS(=O)(=O)c2ccc(C#N)nc2)n(C)n1 ZINC000165816798 389440015 /nfs/dbraw/zinc/44/00/15/389440015.db2.gz DAICQIHWZHPVCA-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN C=CCC1(C(=O)NCCCc2n[nH]c(=O)[nH]2)CCOCC1 ZINC000425193888 389641647 /nfs/dbraw/zinc/64/16/47/389641647.db2.gz MDOFOWJDDWGTTH-UHFFFAOYSA-N 0 2 294.355 0.932 20 30 CCEDLN CCOC(=O)Cn1cnc(=NC(=O)NCCCCC#N)[nH]1 ZINC000425725939 389655824 /nfs/dbraw/zinc/65/58/24/389655824.db2.gz IFHDBZMOZOKYBM-UHFFFAOYSA-N 0 2 294.315 0.078 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(CCC#N)CCC#N)s1 ZINC000352424588 389808996 /nfs/dbraw/zinc/80/89/96/389808996.db2.gz UENNOOGFKYNQGI-UHFFFAOYSA-N 0 2 278.341 0.200 20 30 CCEDLN Cc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)ncn1 ZINC000536533130 390163317 /nfs/dbraw/zinc/16/33/17/390163317.db2.gz HUBIKOHFFDRPLT-UHFFFAOYSA-N 0 2 253.225 0.504 20 30 CCEDLN N#C[C@@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000175902564 261628918 /nfs/dbraw/zinc/62/89/18/261628918.db2.gz CIKQFBAOKFEZSK-SECBINFHSA-N 0 2 277.236 0.665 20 30 CCEDLN C#C[C@H](CCC)NC(=O)Cc1n[nH]c(=NC)s1 ZINC000491764296 262015056 /nfs/dbraw/zinc/01/50/56/262015056.db2.gz CLJJFRPODQOTFP-MRVPVSSYSA-N 0 2 252.343 0.462 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCO[C@H](C#N)C1 ZINC000277457790 263041268 /nfs/dbraw/zinc/04/12/68/263041268.db2.gz GWHFZZBRMCRFEP-SSDOTTSWSA-N 0 2 293.245 0.194 20 30 CCEDLN CCNC(=O)CNC(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000330650649 263988095 /nfs/dbraw/zinc/98/80/95/263988095.db2.gz XOEMPHDJVVXWSG-UHFFFAOYSA-N 0 2 285.373 0.720 20 30 CCEDLN C=CCCCCNC(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425702221 329648573 /nfs/dbraw/zinc/64/85/73/329648573.db2.gz NHOHHFLLLYNASZ-UHFFFAOYSA-N 0 2 295.343 0.741 20 30 CCEDLN C=C[C@](C)(CCOC)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000437910683 330710866 /nfs/dbraw/zinc/71/08/66/330710866.db2.gz QYQVIEUMFCZIQQ-LLVKDONJSA-N 0 2 254.290 0.355 20 30 CCEDLN C#C[C@@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(C)C ZINC000490629504 332097057 /nfs/dbraw/zinc/09/70/57/332097057.db2.gz LYRGQZWVDXBKQO-SNVBAGLBSA-N 0 2 286.291 0.824 20 30 CCEDLN CC[C@](C)(C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000523670034 333336561 /nfs/dbraw/zinc/33/65/61/333336561.db2.gz QDVIEDWXHKXICP-CYBMUJFWSA-N 0 2 287.279 0.858 20 30 CCEDLN Cc1cc(=NC(=O)[C@H](C)n2cnc(C#N)n2)[nH]nc1C ZINC000341440233 526107080 /nfs/dbraw/zinc/10/70/80/526107080.db2.gz LTYHWFJTAZFJIK-VIFPVBQESA-N 0 2 271.284 0.178 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1NC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000333232400 527506947 /nfs/dbraw/zinc/50/69/47/527506947.db2.gz YIWCUDGXVKVQAN-ZJUUUORDSA-N 0 2 277.328 0.501 20 30 CCEDLN CCN(CC#N)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000344467166 527887159 /nfs/dbraw/zinc/88/71/59/527887159.db2.gz SEHXDUCMVVSPQJ-UHFFFAOYSA-N 0 2 273.252 0.422 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N(C)CC1N=NC(=O)O1 ZINC000673479025 545284422 /nfs/dbraw/zinc/28/44/22/545284422.db2.gz ITHZGGNXHLLGGM-QMMMGPOBSA-N 0 2 255.274 0.715 20 30 CCEDLN N#Cc1cccc(CNC(=O)C[N@H+]2CCC[C@@H]2C(=O)[O-])c1 ZINC000739133999 581183040 /nfs/dbraw/zinc/18/30/40/581183040.db2.gz SJNPPDZDAISRCY-CYBMUJFWSA-N 0 2 287.319 0.723 20 30 CCEDLN N#Cc1cccc(CNC(=O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])c1 ZINC000739133999 581183041 /nfs/dbraw/zinc/18/30/41/581183041.db2.gz SJNPPDZDAISRCY-CYBMUJFWSA-N 0 2 287.319 0.723 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H](CCSC)NC(=O)[O-])CC1 ZINC000738460519 581333115 /nfs/dbraw/zinc/33/31/15/581333115.db2.gz KOVRSNYHPIZKKD-NSHDSACASA-N 0 2 299.396 0.153 20 30 CCEDLN N#C[C@@]1(F)CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000787376187 581469482 /nfs/dbraw/zinc/46/94/82/581469482.db2.gz CQUNUAAKVCBLJZ-WKEGUHRASA-N 0 2 270.289 0.007 20 30 CCEDLN N#C[C@@]1(F)CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000787376181 581469500 /nfs/dbraw/zinc/46/95/00/581469500.db2.gz CQUNUAAKVCBLJZ-LDWIPMOCSA-N 0 2 270.289 0.007 20 30 CCEDLN C#Cc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000728962193 581525494 /nfs/dbraw/zinc/52/54/94/581525494.db2.gz IRHSUKWTINALCR-UHFFFAOYSA-N 0 2 262.232 0.782 20 30 CCEDLN C#Cc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)nc1 ZINC000728962455 581525595 /nfs/dbraw/zinc/52/55/95/581525595.db2.gz UODSTSKFWCBDPA-UHFFFAOYSA-N 0 2 262.232 0.782 20 30 CCEDLN C[C@]1(C#N)CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000753156845 581530061 /nfs/dbraw/zinc/53/00/61/581530061.db2.gz SSXJPCQWOIZGGR-PRHODGIISA-N 0 2 280.353 0.695 20 30 CCEDLN CCN(CCC#N)C(=O)C[NH+]1C[C@@H](C)N(C(=O)[O-])[C@H](C)C1 ZINC000739416084 581549408 /nfs/dbraw/zinc/54/94/08/581549408.db2.gz XGLCDCQZIFNPJJ-VXGBXAGGSA-N 0 2 296.371 0.821 20 30 CCEDLN CNC(=O)C(C#N)=C(O)c1ccc(N2CCOCC2)cc1 ZINC000770105896 581729547 /nfs/dbraw/zinc/72/95/47/581729547.db2.gz KGBGIQZLFTUPGN-ZDUSSCGKSA-N 0 2 287.319 0.592 20 30 CCEDLN C/N=C1/SC(CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814466 581737525 /nfs/dbraw/zinc/73/75/25/581737525.db2.gz CAYVEIZAASIQHE-CCDRKZJDSA-N 0 2 279.325 0.365 20 30 CCEDLN C/N=C1/S[C@H](CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814466 581737526 /nfs/dbraw/zinc/73/75/26/581737526.db2.gz CAYVEIZAASIQHE-CCDRKZJDSA-N 0 2 279.325 0.365 20 30 CCEDLN C[C@@H](C#N)NC(=O)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C#N ZINC000742589016 581786682 /nfs/dbraw/zinc/78/66/82/581786682.db2.gz FOVITMOWLGPFNH-WDSKDSINSA-N 0 2 294.208 0.314 20 30 CCEDLN N#Cc1ccc(O)c(NC(=O)CC2SC(=N)NC2=O)c1 ZINC000759720669 581817896 /nfs/dbraw/zinc/81/78/96/581817896.db2.gz RKGWANMLVRBMAT-SECBINFHSA-N 0 2 290.304 0.759 20 30 CCEDLN N#Cc1ccc(O)c(NC(=O)C[C@H]2SC(=N)NC2=O)c1 ZINC000759720669 581817898 /nfs/dbraw/zinc/81/78/98/581817898.db2.gz RKGWANMLVRBMAT-SECBINFHSA-N 0 2 290.304 0.759 20 30 CCEDLN C#CC[N@@H+](CCCCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000737492740 581965610 /nfs/dbraw/zinc/96/56/10/581965610.db2.gz OYTTZAQFQAPYCT-LLVKDONJSA-N 0 2 273.354 0.364 20 30 CCEDLN C#CC[N@H+](CCCCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000737492740 581965612 /nfs/dbraw/zinc/96/56/12/581965612.db2.gz OYTTZAQFQAPYCT-LLVKDONJSA-N 0 2 273.354 0.364 20 30 CCEDLN N#Cc1cccc(OCC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000748417095 581974782 /nfs/dbraw/zinc/97/47/82/581974782.db2.gz CKNQLLFHYYBRRT-UHFFFAOYSA-N 0 2 273.252 0.077 20 30 CCEDLN Cc1[nH]nc(C(=O)N2CCN(C3CC3)[C@H](C#N)C2)c1O ZINC000749245989 582000932 /nfs/dbraw/zinc/00/09/32/582000932.db2.gz DJULRDVIASYZSN-SNVBAGLBSA-N 0 2 275.312 0.236 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738768152 582074804 /nfs/dbraw/zinc/07/48/04/582074804.db2.gz WAYFLPGUDAWLFW-ZWNOBZJWSA-N 0 2 282.344 0.383 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738768152 582074807 /nfs/dbraw/zinc/07/48/07/582074807.db2.gz WAYFLPGUDAWLFW-ZWNOBZJWSA-N 0 2 282.344 0.383 20 30 CCEDLN Cc1nn(CCC(C)(C)C#N)c(=O)c(-c2nn[nH]n2)c1C ZINC000822501002 599124197 /nfs/dbraw/zinc/12/41/97/599124197.db2.gz QGTOGLLMXHRRKR-UHFFFAOYSA-N 0 2 287.327 0.980 20 30 CCEDLN N#Cc1ccc([C@H](O)C[NH+]2CCN(C(=O)[O-])CC2)cc1 ZINC000831122802 604413875 /nfs/dbraw/zinc/41/38/75/604413875.db2.gz SFQNSVBTPYBTBK-CYBMUJFWSA-N 0 2 275.308 0.887 20 30 CCEDLN C[C@H](CC#N)[N@H+](C)CCc1cn(CC(=O)[O-])nn1 ZINC000833516417 604918739 /nfs/dbraw/zinc/91/87/39/604918739.db2.gz VWLRXTYVLUYYON-SECBINFHSA-N 0 2 251.290 0.139 20 30 CCEDLN C[C@H](CC#N)[N@@H+](C)CCc1cn(CC(=O)[O-])nn1 ZINC000833516417 604918740 /nfs/dbraw/zinc/91/87/40/604918740.db2.gz VWLRXTYVLUYYON-SECBINFHSA-N 0 2 251.290 0.139 20 30 CCEDLN CC1(C#N)CC[NH+](CN2C[C@H](C(=O)[O-])CC2=O)CC1 ZINC000833551551 605178074 /nfs/dbraw/zinc/17/80/74/605178074.db2.gz OZNVWTNNECSCIY-SNVBAGLBSA-N 0 2 265.313 0.503 20 30 CCEDLN C#C[C@H]1CC[C@H](NC(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000874864851 613107645 /nfs/dbraw/zinc/10/76/45/613107645.db2.gz WEJBHFVDJGWTHQ-OPRDCNLKSA-N 0 2 279.365 0.851 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1ncncc1OC ZINC000844832101 612985746 /nfs/dbraw/zinc/98/57/46/612985746.db2.gz YWTOUACWCQQJLM-UHFFFAOYSA-N 0 2 255.299 0.640 20 30 CCEDLN C#CC[C@H]1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000862565467 613073018 /nfs/dbraw/zinc/07/30/18/613073018.db2.gz SJHBYWAZENXAKH-IUCAKERBSA-N 0 2 265.338 0.415 20 30 CCEDLN C#C[C@H](NC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(C)(C)C ZINC000807880280 613134147 /nfs/dbraw/zinc/13/41/47/613134147.db2.gz UQCAMKMDOMMGEU-JTQLQIEISA-N 0 2 287.323 0.235 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)/C=C\c2cc(C(=O)[O-])co2)CC1 ZINC000911150148 613204480 /nfs/dbraw/zinc/20/44/80/613204480.db2.gz FFMWTIDZRCBZRD-ARJAWSKDSA-N 0 2 288.303 0.768 20 30 CCEDLN C=C(Cl)C[C@@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000910272830 613388427 /nfs/dbraw/zinc/38/84/27/613388427.db2.gz WUYVYQMCDSLXBF-SECBINFHSA-N 0 2 271.704 0.985 20 30 CCEDLN C=CCC(F)(F)C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC000898754470 613454958 /nfs/dbraw/zinc/45/49/58/613454958.db2.gz IHMJSUXJDFMTTC-UHFFFAOYSA-N 0 2 259.212 0.715 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909715694 613589864 /nfs/dbraw/zinc/58/98/64/613589864.db2.gz NTVDDNZKTQHVDF-JQWIXIFHSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909717420 613589897 /nfs/dbraw/zinc/58/98/97/613589897.db2.gz ZNYDSEKXUMUFDU-QWRGUYRKSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CC[N@@H+](CN1C[C@H](NC(=O)[O-])CC1=O)C1CC1 ZINC000833788208 613651225 /nfs/dbraw/zinc/65/12/25/613651225.db2.gz QPGIAIMFSLKRDE-SECBINFHSA-N 0 2 253.302 0.463 20 30 CCEDLN C=CC[N@H+](CN1C[C@H](NC(=O)[O-])CC1=O)C1CC1 ZINC000833788208 613651227 /nfs/dbraw/zinc/65/12/27/613651227.db2.gz QPGIAIMFSLKRDE-SECBINFHSA-N 0 2 253.302 0.463 20 30 CCEDLN C=CCOC[C@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000909768208 613882331 /nfs/dbraw/zinc/88/23/31/613882331.db2.gz TWJATWAXCCVUSC-JTQLQIEISA-N 0 2 267.285 0.045 20 30 CCEDLN CC(C)c1cnc(Cn2c(=O)[nH]cc(C#N)c2=O)o1 ZINC000842613489 614316352 /nfs/dbraw/zinc/31/63/52/614316352.db2.gz AHYKSWPMSJZBJZ-UHFFFAOYSA-N 0 2 260.253 0.568 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829642711 615064638 /nfs/dbraw/zinc/06/46/38/615064638.db2.gz ONFDTCVESANYCR-ZWNOBZJWSA-N 0 2 285.319 0.493 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829642711 615064639 /nfs/dbraw/zinc/06/46/39/615064639.db2.gz ONFDTCVESANYCR-ZWNOBZJWSA-N 0 2 285.319 0.493 20 30 CCEDLN CCn1ccc(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000842740522 616025147 /nfs/dbraw/zinc/02/51/47/616025147.db2.gz SFMWODOAECRXQJ-VIFPVBQESA-N 0 2 271.280 0.842 20 30 CCEDLN CN1CCC[C@@H]([NH2+][C@@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830934302 616190859 /nfs/dbraw/zinc/19/08/59/616190859.db2.gz DZJQVWOEYHUCKQ-CHWSQXEVSA-N 0 2 287.319 0.894 20 30 CCEDLN Cc1cc(C(C#N)C(=O)[C@@H]2COC(=O)N2)nc(C)n1 ZINC000860465652 644803817 /nfs/dbraw/zinc/80/38/17/644803817.db2.gz LYKMFPYTHGICOM-SCZZXKLOSA-N 0 2 260.253 0.378 20 30 CCEDLN Cc1cc([C@@H](C#N)C(=O)[C@@H]2COC(=O)N2)nc(C)n1 ZINC000860465652 644803821 /nfs/dbraw/zinc/80/38/21/644803821.db2.gz LYKMFPYTHGICOM-SCZZXKLOSA-N 0 2 260.253 0.378 20 30 CCEDLN N#C[C@H]1CCCN(Cc2cc(=O)n3[nH]ccc3n2)C1 ZINC000932153181 649054022 /nfs/dbraw/zinc/05/40/22/649054022.db2.gz XFKJHJWZKGBBPP-SNVBAGLBSA-N 0 2 257.297 0.758 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)NCCn1cc[nH+]c1 ZINC000092467316 649724214 /nfs/dbraw/zinc/72/42/14/649724214.db2.gz YSRRCNYMKXNKKT-UHFFFAOYSA-N 0 2 252.274 0.165 20 30 CCEDLN C[C@@H]1CN(CC#N)C[C@H]1NC(=O)C(F)C(F)(F)F ZINC001207022498 790898457 /nfs/dbraw/zinc/89/84/57/790898457.db2.gz KSJKZAMUIWHVHM-PRJMDXOYSA-N 0 2 267.226 0.847 20 30 CCEDLN C[C@@H]1CN(CC#N)C[C@H]1NC(=O)[C@H](F)C(F)(F)F ZINC001207022498 790898462 /nfs/dbraw/zinc/89/84/62/790898462.db2.gz KSJKZAMUIWHVHM-PRJMDXOYSA-N 0 2 267.226 0.847 20 30 CCEDLN C=CCC(C)(C)C(=O)N(C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001277666009 805939000 /nfs/dbraw/zinc/93/90/00/805939000.db2.gz KDLSUGJKKIOATL-UHFFFAOYSA-N 0 2 293.371 0.755 20 30 CCEDLN N#Cc1cc(Cl)nc(Nc2c(O)[nH]c(=O)[nH]c2=S)c1 ZINC001160847199 802028694 /nfs/dbraw/zinc/02/86/94/802028694.db2.gz BMFRACQLXNJALH-ZETCQYMHSA-N 0 2 295.711 0.554 20 30 CCEDLN N#Cc1cncc(NS(=O)(=O)c2cncc(N)c2)c1 ZINC001210085268 803638216 /nfs/dbraw/zinc/63/82/16/803638216.db2.gz NVSWZQMURDXQLX-UHFFFAOYSA-N 0 2 275.293 0.731 20 30 CCEDLN N#CCN1CC[C@H](Oc2nc3nc[nH]c3c(=S)[nH]2)C1 ZINC001226784219 805281955 /nfs/dbraw/zinc/28/19/55/805281955.db2.gz FJUJYLZDTQRYHP-ZETCQYMHSA-N 0 2 276.325 0.618 20 30 CCEDLN CCC1=C(Oc2nc(O)cc(=O)[nH]2)C(=O)[C@@H](C)O1 ZINC001228387447 805442716 /nfs/dbraw/zinc/44/27/16/805442716.db2.gz AKLFZGDLKRUWKP-RXMQYKEDSA-N 0 2 252.226 0.876 20 30 CCEDLN COc1cc(C#N)c(NS(C)(=O)=O)cc1OC ZINC001252712515 807950082 /nfs/dbraw/zinc/95/00/82/807950082.db2.gz HOGKDCZDSKWNEZ-UHFFFAOYSA-N 0 2 256.283 0.947 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)CCc2ccccc2)CCC1=O ZINC001259736325 808767443 /nfs/dbraw/zinc/76/74/43/808767443.db2.gz WDIIHGUAHVKADS-ZDUSSCGKSA-N 0 2 292.360 0.973 20 30 CCEDLN Cn1c(=O)[nH]c(NCCOC2CCCC2)c(C#N)c1=O ZINC001262679585 809392021 /nfs/dbraw/zinc/39/20/21/809392021.db2.gz UMGVLXLYEAZNNY-UHFFFAOYSA-N 0 2 278.312 0.316 20 30 CCEDLN N#Cc1ccc(C(=O)NCc2nc(O)cc(=O)[nH]2)[nH]1 ZINC001168431060 816289143 /nfs/dbraw/zinc/28/91/43/816289143.db2.gz QWGLZBNDLCCXOK-UHFFFAOYSA-N 0 2 259.225 0.018 20 30 CCEDLN C#CCC[NH+]1CC(CNC(=O)[C@@H]2C[C@H]2c2c[nH+]cn2C)C1 ZINC001031987194 817524922 /nfs/dbraw/zinc/52/49/22/817524922.db2.gz XAWQIWCFYGZCMD-ZIAGYGMSSA-N 0 2 286.379 0.595 20 30 CCEDLN C#CCC[N@H+]1CC[C@@H]1CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001085550244 821786335 /nfs/dbraw/zinc/78/63/35/821786335.db2.gz OLTMECDAUJEQBV-LLVKDONJSA-N 0 2 276.340 0.593 20 30 CCEDLN C#CCC[N@@H+]1CC[C@@H]1CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001085550244 821786338 /nfs/dbraw/zinc/78/63/38/821786338.db2.gz OLTMECDAUJEQBV-LLVKDONJSA-N 0 2 276.340 0.593 20 30 CCEDLN COCC#CCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC001112867620 836947153 /nfs/dbraw/zinc/94/71/53/836947153.db2.gz ZBXWTPINUCAWPF-JTQLQIEISA-N 0 2 296.264 0.681 20 30 CCEDLN COCC#CCN1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC001112867620 836947166 /nfs/dbraw/zinc/94/71/66/836947166.db2.gz ZBXWTPINUCAWPF-JTQLQIEISA-N 0 2 296.264 0.681 20 30 CCEDLN O=C(C=CC(=O)c1ccccc1)NCc1n[nH]c(=O)[nH]1 ZINC001144714382 840121881 /nfs/dbraw/zinc/12/18/81/840121881.db2.gz RCXUMCBTOKSXSU-VOTSOKGWSA-N 0 2 272.264 0.566 20 30 CCEDLN N#C[C@H](Cc1cccs1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001177914823 842707118 /nfs/dbraw/zinc/70/71/18/842707118.db2.gz FAGKELFGKRGYRW-ZETCQYMHSA-N 0 2 277.309 0.570 20 30 CCEDLN N#CC(Cc1cccs1)C(=O)NC1=CCOC1=O ZINC001177917282 842707862 /nfs/dbraw/zinc/70/78/62/842707862.db2.gz FWVAKYUZMMYPKY-QMMMGPOBSA-N 0 2 262.290 0.987 20 30 CCEDLN N#C[C@H](Cc1cccs1)C(=O)NC1=CCOC1=O ZINC001177917282 842707868 /nfs/dbraw/zinc/70/78/68/842707868.db2.gz FWVAKYUZMMYPKY-QMMMGPOBSA-N 0 2 262.290 0.987 20 30 CCEDLN Cc1cc(S(C)(=O)=O)ccc1NS(=O)(=O)CC#N ZINC001192982375 845943135 /nfs/dbraw/zinc/94/31/35/845943135.db2.gz ONFJHBLMDJKQJW-UHFFFAOYSA-N 0 2 288.350 0.664 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cc(=O)[nH]c(Cl)n1 ZINC001193105975 845979917 /nfs/dbraw/zinc/97/99/17/845979917.db2.gz ACRLMUOLYJMWCA-BYPYZUCNSA-N 0 2 262.678 0.489 20 30 CCEDLN N#Cc1cccc(C(=O)n2c(N)c(F)ccc2=N)c1O ZINC001193634253 846131750 /nfs/dbraw/zinc/13/17/50/846131750.db2.gz BLFCQEAGFVINAQ-UHFFFAOYSA-N 0 2 272.239 0.955 20 30 CCEDLN C=CC[N@H+]1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@@H]1C[NH+](C)CCO1 ZINC001049392189 852255230 /nfs/dbraw/zinc/25/52/30/852255230.db2.gz VVDONHDEEFFCGR-ZNMIVQPWSA-N 0 2 293.411 0.568 20 30 CCEDLN C=CCN1CC2(C1)CN(C(=O)C(F)C(F)(F)F)CCO2 ZINC001053262792 852720662 /nfs/dbraw/zinc/72/06/62/852720662.db2.gz CRXUEQQYHOIENU-VIFPVBQESA-N 0 2 296.264 0.986 20 30 CCEDLN C=CCN1CC2(C1)CN(C(=O)[C@H](F)C(F)(F)F)CCO2 ZINC001053262792 852720663 /nfs/dbraw/zinc/72/06/63/852720663.db2.gz CRXUEQQYHOIENU-VIFPVBQESA-N 0 2 296.264 0.986 20 30 CCEDLN C[C@@H](C#N)C(=O)N(C)CCNC(=O)C(F)C(F)(F)F ZINC001408590090 891838958 /nfs/dbraw/zinc/83/89/58/891838958.db2.gz JDCITQQIKGQRAG-NKWVEPMBSA-N 0 2 283.225 0.621 20 30 CCEDLN C[C@@H](C#N)C(=O)N(C)CCNC(=O)[C@@H](F)C(F)(F)F ZINC001408590090 891838976 /nfs/dbraw/zinc/83/89/76/891838976.db2.gz JDCITQQIKGQRAG-NKWVEPMBSA-N 0 2 283.225 0.621 20 30 CCEDLN N#CCC1(O)CN(Cc2nc(=O)c3sccc3[nH]2)C1 ZINC001364386715 897687565 /nfs/dbraw/zinc/68/75/65/897687565.db2.gz NEEUKIVDGDGSIU-UHFFFAOYSA-N 0 2 276.321 0.857 20 30 CCEDLN C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](CC)[NH+](C)C ZINC001032633918 897853520 /nfs/dbraw/zinc/85/35/20/897853520.db2.gz AIOJXIKWHAYXJX-AVGNSLFASA-N 0 2 251.374 0.798 20 30 CCEDLN C#CCCN1C[C@@H](O)[C@H](NC(=O)[C@@H]2CCCC[N@H+]2CC)C1 ZINC001078229698 898306869 /nfs/dbraw/zinc/30/68/69/898306869.db2.gz UQKOBBWDUJJKOR-QLFBSQMISA-N 0 2 293.411 0.045 20 30 CCEDLN Cc1cc(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)c(C)s1 ZINC001412922845 902359967 /nfs/dbraw/zinc/35/99/67/902359967.db2.gz QRDQNCUGDNYWSN-UHFFFAOYSA-N 0 2 289.316 0.970 20 30 CCEDLN C[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C1CCCC1 ZINC001337185531 921212038 /nfs/dbraw/zinc/21/20/38/921212038.db2.gz KMGYIVSMOOHUBL-QMMMGPOBSA-N 0 2 262.313 0.936 20 30 CCEDLN CO[C@H](CNc1[nH]c(=O)n(C)c(=O)c1C#N)C(C)C ZINC001337795717 921293697 /nfs/dbraw/zinc/29/36/97/921293697.db2.gz UXBAARSIRNKWNN-SECBINFHSA-N 0 2 266.301 0.028 20 30 CCEDLN CN(C[C@@H]1CC=CCC1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337930787 921303567 /nfs/dbraw/zinc/30/35/67/921303567.db2.gz BUDLOAJKMILJHY-SNVBAGLBSA-N 0 2 274.324 0.738 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@]23C[C@@H]2CCCC3)c(C#N)c1=O ZINC001338062388 921354585 /nfs/dbraw/zinc/35/45/85/921354585.db2.gz AWJUFKVZDKXCME-SDBXPKJASA-N 0 2 260.297 0.690 20 30 CCEDLN N#CCN1CCO[C@@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001319309732 910091865 /nfs/dbraw/zinc/09/18/65/910091865.db2.gz MFUWGNBTIWCKFR-JGVFFNPUSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCN1CCO[C@@H](CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001319309732 910091883 /nfs/dbraw/zinc/09/18/83/910091883.db2.gz MFUWGNBTIWCKFR-JGVFFNPUSA-N 0 2 283.225 0.227 20 30 CCEDLN CC[C@H]1CC[C@@H](C)N1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339648750 921785617 /nfs/dbraw/zinc/78/56/17/921785617.db2.gz KMPOEPVQSDNDBF-BDAKNGLRSA-N 0 2 262.313 0.713 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@]2(C)CC2(C)C)c(C#N)c1=O ZINC001336714293 920947653 /nfs/dbraw/zinc/94/76/53/920947653.db2.gz JIDDUPKPOIAYCQ-CYBMUJFWSA-N 0 2 262.313 0.793 20 30 CCEDLN COCc1nc(S(=O)(=O)CCCCC#N)n[nH]1 ZINC001340423942 922082424 /nfs/dbraw/zinc/08/24/24/922082424.db2.gz GDQTZMODEJBRRK-UHFFFAOYSA-N 0 2 258.303 0.419 20 30 CCEDLN C#CC[NH+]1CCN(c2nnc(-c3nc[nH]c3C)n2CC)CC1 ZINC001341177720 922369497 /nfs/dbraw/zinc/36/94/97/922369497.db2.gz CXWFZXAXMBFONY-UHFFFAOYSA-N 0 2 299.382 0.752 20 30 CCEDLN COc1nn(C)cc1C(=O)[C@@H](C#N)c1nccn1C ZINC001343705464 923433277 /nfs/dbraw/zinc/43/32/77/923433277.db2.gz RLMQRKXXHQYLIW-MRVPVSSYSA-N 0 2 259.269 0.652 20 30 CCEDLN CCc1cc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)on1 ZINC001421081629 924139875 /nfs/dbraw/zinc/13/98/75/924139875.db2.gz LBTMXEAJXJZZNO-UHFFFAOYSA-N 0 2 275.268 0.108 20 30 CCEDLN CN(Cc1cccc(O)c1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001421085097 924142441 /nfs/dbraw/zinc/14/24/41/924142441.db2.gz AECFPUODWGERNW-UHFFFAOYSA-N 0 2 286.291 0.287 20 30 CCEDLN C[C@@H](N(C)c1[nH]c(=O)n(C)c(=O)c1C#N)C1(C)CC1 ZINC001348030974 924581700 /nfs/dbraw/zinc/58/17/00/924581700.db2.gz AUJGSWBJFKSPNP-MRVPVSSYSA-N 0 2 262.313 0.570 20 30 CCEDLN CC[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ncc[nH]1 ZINC001472758321 926137649 /nfs/dbraw/zinc/13/76/49/926137649.db2.gz LHQAFORQIXWMID-QMMMGPOBSA-N 0 2 274.284 0.232 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1cnn(CC#N)c1 ZINC001362085627 927598358 /nfs/dbraw/zinc/59/83/58/927598358.db2.gz PBJKOJHERMOUAP-UHFFFAOYSA-N 0 2 282.263 0.940 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC1 ZINC001602820389 971625104 /nfs/dbraw/zinc/62/51/04/971625104.db2.gz VBAVRJQNRWILIB-YMTOWFKASA-N 0 2 279.340 0.732 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC1 ZINC001602820389 971625106 /nfs/dbraw/zinc/62/51/06/971625106.db2.gz VBAVRJQNRWILIB-YMTOWFKASA-N 0 2 279.340 0.732 20 30 CCEDLN C#CCC[N@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001588390976 958018802 /nfs/dbraw/zinc/01/88/02/958018802.db2.gz XWGBFXYWDIUIBP-BDAKNGLRSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CCC[N@@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001588390976 958018846 /nfs/dbraw/zinc/01/88/46/958018846.db2.gz XWGBFXYWDIUIBP-BDAKNGLRSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1ccccc1C(=O)N(C)C ZINC001588423701 958206368 /nfs/dbraw/zinc/20/63/68/958206368.db2.gz CUBBXKBSWANBHE-UHFFFAOYSA-N 0 2 274.320 0.908 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1ccccc1C(=O)N(C)C ZINC001588423701 958206376 /nfs/dbraw/zinc/20/63/76/958206376.db2.gz CUBBXKBSWANBHE-UHFFFAOYSA-N 0 2 274.320 0.908 20 30 CCEDLN C=C(Cl)C[N@H+]1CCC[C@@H](NC(=O)CNC(=O)[O-])[C@@H]1C ZINC001573338905 962883719 /nfs/dbraw/zinc/88/37/19/962883719.db2.gz KLPSOABMEDHVTJ-VHSXEESVSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCC[C@@H](NC(=O)CNC(=O)[O-])[C@@H]1C ZINC001573338905 962883722 /nfs/dbraw/zinc/88/37/22/962883722.db2.gz KLPSOABMEDHVTJ-VHSXEESVSA-N 0 2 289.763 0.976 20 30 CCEDLN N#Cc1cc(C[N@@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1F ZINC000300454199 963011056 /nfs/dbraw/zinc/01/10/56/963011056.db2.gz MAUAJMXELJPIPW-JQWIXIFHSA-N 0 2 264.256 0.717 20 30 CCEDLN N#Cc1cc(C[N@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1F ZINC000300454199 963011069 /nfs/dbraw/zinc/01/10/69/963011069.db2.gz MAUAJMXELJPIPW-JQWIXIFHSA-N 0 2 264.256 0.717 20 30 CCEDLN N#Cc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cc1F ZINC000404188359 973706894 /nfs/dbraw/zinc/70/68/94/973706894.db2.gz GUGYHAALJPAFMD-PWSUYJOCSA-N 0 2 264.256 0.717 20 30 CCEDLN N#Cc1ccc(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cc1F ZINC000404188359 973706903 /nfs/dbraw/zinc/70/69/03/973706903.db2.gz GUGYHAALJPAFMD-PWSUYJOCSA-N 0 2 264.256 0.717 20 30 CCEDLN C=C(C)C[NH+]1CC(N(C)C(=O)[C@@H]2C[C@H]2C(=O)[O-])C1 ZINC001588585113 983662525 /nfs/dbraw/zinc/66/25/25/983662525.db2.gz JQLVGUWFGYTZIA-GHMZBOCLSA-N 0 2 252.314 0.426 20 30 CCEDLN C=CC[N@@H+](C/C(C)=C/C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC001588824181 984296869 /nfs/dbraw/zinc/29/68/69/984296869.db2.gz XDWAPDMLANCPHY-PFEDMVJOSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C(C)=C/C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC001588824181 984296873 /nfs/dbraw/zinc/29/68/73/984296873.db2.gz XDWAPDMLANCPHY-PFEDMVJOSA-N 0 2 273.354 0.692 20 30 CCEDLN CC#CC[NH2+]Cc1cn(CC2(CC(=O)[O-])CC2)nn1 ZINC001588932461 984608825 /nfs/dbraw/zinc/60/88/25/984608825.db2.gz WDTZVUWKQHNHAM-UHFFFAOYSA-N 0 2 262.313 0.646 20 30 CCEDLN CC#CC[NH2+]Cc1cn(Cc2ccoc2C(=O)[O-])nn1 ZINC001588932579 984609430 /nfs/dbraw/zinc/60/94/30/984609430.db2.gz YYZDIUMENWQZBP-UHFFFAOYSA-N 0 2 274.280 0.731 20 30 CCEDLN COCC[N@H+](CCC#N)C[C@@H]1[C@@H](C(=O)[O-])C1(F)F ZINC001599235887 997945129 /nfs/dbraw/zinc/94/51/29/997945129.db2.gz WCLIOZXIUNEGTM-BDAKNGLRSA-N 0 2 262.256 0.814 20 30 CCEDLN COCC[N@@H+](CCC#N)C[C@@H]1[C@@H](C(=O)[O-])C1(F)F ZINC001599235887 997945137 /nfs/dbraw/zinc/94/51/37/997945137.db2.gz WCLIOZXIUNEGTM-BDAKNGLRSA-N 0 2 262.256 0.814 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)c1cnn2c1CCCC2 ZINC000601640069 362336359 /nfs/dbraw/zinc/33/63/59/362336359.db2.gz UCMMVSVGQZYZTP-UHFFFAOYSA-N 0 2 256.269 0.488 20 30 CCEDLN Cn1nc(C(C)(C)C)cc1C(=O)N=c1[nH][nH]cc1C#N ZINC000601640600 362337530 /nfs/dbraw/zinc/33/75/30/362337530.db2.gz IJLSYJHPUCAUNG-UHFFFAOYSA-N 0 2 272.312 0.987 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)c1cnc2n1CCCCC2 ZINC000601637329 362334260 /nfs/dbraw/zinc/33/42/60/362334260.db2.gz TXOYTMIEHNXJCN-UHFFFAOYSA-N 0 2 270.296 0.878 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2cn[nH]c2)cc1C#N ZINC000311108222 137074320 /nfs/dbraw/zinc/07/43/20/137074320.db2.gz DRAKIUMCDJFXMF-UHFFFAOYSA-N 0 2 263.282 0.786 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)NC2CCC(O)CC2)o1 ZINC000344742788 137211147 /nfs/dbraw/zinc/21/11/47/137211147.db2.gz RHMPYZDKJXWNMJ-UHFFFAOYSA-N 0 2 270.310 0.733 20 30 CCEDLN CCCCN(C)S(=O)(=O)Nc1nn(C)cc1C#N ZINC000123404627 187089953 /nfs/dbraw/zinc/08/99/53/187089953.db2.gz CVBRPPYCHVLAMT-UHFFFAOYSA-N 0 2 271.346 0.680 20 30 CCEDLN CCCn1cc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)nn1 ZINC000588767353 359336370 /nfs/dbraw/zinc/33/63/70/359336370.db2.gz SDFBPCORYRVVBR-UHFFFAOYSA-N 0 2 285.311 0.834 20 30 CCEDLN CC(C)(C)c1cc(Cn2c(=O)[nH]cc(C#N)c2=O)no1 ZINC000563126095 291196278 /nfs/dbraw/zinc/19/62/78/291196278.db2.gz DAEDRKQDLUUTCK-UHFFFAOYSA-N 0 2 274.280 0.742 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)C2CCCCC2)c1=O ZINC000563127608 291196448 /nfs/dbraw/zinc/19/64/48/291196448.db2.gz PEHMPQWUKZUFIA-UHFFFAOYSA-N 0 2 261.281 0.558 20 30 CCEDLN Cc1nc(Cn2c(=O)[nH]cc(C#N)c2=O)sc1C ZINC000592354406 359823065 /nfs/dbraw/zinc/82/30/65/359823065.db2.gz PYPWXHDYEYXVMN-UHFFFAOYSA-N 0 2 262.294 0.530 20 30 CCEDLN N#Cc1cccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000592796762 359939122 /nfs/dbraw/zinc/93/91/22/359939122.db2.gz MAJMQJMJKGLPIX-SECBINFHSA-N 0 2 298.306 0.797 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000592926651 359984421 /nfs/dbraw/zinc/98/44/21/359984421.db2.gz URMRATZDNHVBHA-VIFPVBQESA-N 0 2 278.264 0.805 20 30 CCEDLN CNC(=O)c1ccc(=NC(=O)CCCCCC#N)[nH]n1 ZINC000593341845 360068826 /nfs/dbraw/zinc/06/88/26/360068826.db2.gz YVMWBZLFKNHNMB-UHFFFAOYSA-N 0 2 275.312 0.671 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cnc2n1CCOC2 ZINC000598733670 361501483 /nfs/dbraw/zinc/50/14/83/361501483.db2.gz ACYXCIKFDSNDSB-UHFFFAOYSA-N 0 2 298.306 0.560 20 30 CCEDLN N#C[C@]1(F)CCN(Cc2cc(=O)n3[nH]ccc3n2)C1 ZINC000615637896 365031728 /nfs/dbraw/zinc/03/17/28/365031728.db2.gz JRZOCHGTCPHGER-GFCCVEGCSA-N 0 2 261.260 0.460 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)C2CCCCCC2)c1=O ZINC000518769220 249260634 /nfs/dbraw/zinc/26/06/34/249260634.db2.gz HHLYBOUGJYRVET-UHFFFAOYSA-N 0 2 275.308 0.948 20 30 CCEDLN C#CCO[N-]C(=O)[C@@H](c1ccccc1)[NH+]1CCN(C)CC1 ZINC000291248709 388918809 /nfs/dbraw/zinc/91/88/09/388918809.db2.gz LUIRDSCGFNCILV-OAHLLOKOSA-N 0 2 287.363 0.656 20 30 CCEDLN C#CCONC(=O)CN(C)C(=O)c1cccs1 ZINC000291277392 388919926 /nfs/dbraw/zinc/91/99/26/388919926.db2.gz OIOHKNPLFRMYDD-UHFFFAOYSA-N 0 2 252.295 0.501 20 30 CCEDLN CC#CCNC(=O)Nc1ccc(S(=O)(=O)NC)cn1 ZINC000190685771 388997929 /nfs/dbraw/zinc/99/79/29/388997929.db2.gz JIRXIXYPTSBRID-UHFFFAOYSA-N 0 2 282.325 0.135 20 30 CCEDLN C[C@@H](CC#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000338064770 389072741 /nfs/dbraw/zinc/07/27/41/389072741.db2.gz KDPMNSKNDJHDSF-LURJTMIESA-N 0 2 273.252 0.468 20 30 CCEDLN O=C(CSc1n[nH]c(=O)[nH]1)N[C@H]1CCCOC1 ZINC000329304599 389156043 /nfs/dbraw/zinc/15/60/43/389156043.db2.gz XZDFFQFDPMQLKY-LURJTMIESA-N 0 2 258.303 0.738 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000343024767 389256786 /nfs/dbraw/zinc/25/67/86/389256786.db2.gz CBAVDHHEBRJXCR-LBPRGKRZSA-N 0 2 292.383 0.207 20 30 CCEDLN N#CC1(CS(=O)(=O)NCC(F)(F)CO)CCC1 ZINC000349574222 389418106 /nfs/dbraw/zinc/41/81/06/389418106.db2.gz BDUPICAJBXFVST-UHFFFAOYSA-N 0 2 268.285 0.227 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000281260758 389612077 /nfs/dbraw/zinc/61/20/77/389612077.db2.gz GJIUGVRGOGOJHV-WPRPVWTQSA-N 0 2 298.368 0.288 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)NC(=O)C(C)(C)C)c1C#N ZINC000431459356 389859968 /nfs/dbraw/zinc/85/99/68/389859968.db2.gz NYFJJDXMCLAIHW-MRVPVSSYSA-N 0 2 277.328 0.501 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3n[nH]nc3c2)c1C#N ZINC000431672393 389864119 /nfs/dbraw/zinc/86/41/19/389864119.db2.gz YQMVQFVFJIXWKU-UHFFFAOYSA-N 0 2 267.252 0.535 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)Oc2cccnc2)c1C#N ZINC000431673458 389864133 /nfs/dbraw/zinc/86/41/33/389864133.db2.gz NZYMCTWNFDFZFV-SECBINFHSA-N 0 2 271.280 0.813 20 30 CCEDLN C=CC[C@H](CO)CNC(=O)c1cn[nH]c1-c1cnn(C)c1 ZINC000444289651 389900082 /nfs/dbraw/zinc/90/00/82/389900082.db2.gz NMDSOXNSAMCIGW-JTQLQIEISA-N 0 2 289.339 0.725 20 30 CCEDLN C=CCNC(=O)CNc1nc(C(=O)OC)c(C)s1 ZINC000433783543 389919382 /nfs/dbraw/zinc/91/93/82/389919382.db2.gz PLESDJISTUBOTF-UHFFFAOYSA-N 0 2 269.326 0.374 20 30 CCEDLN C=CCn1cc(C(=O)N=c2ccc(C3CC3)n[nH]2)nn1 ZINC000648290163 390353294 /nfs/dbraw/zinc/35/32/94/390353294.db2.gz ODDFQFRSAVZFQM-UHFFFAOYSA-N 0 2 270.296 0.806 20 30 CCEDLN C=C(C)C[C@H](C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650817886 397765926 /nfs/dbraw/zinc/76/59/26/397765926.db2.gz QECFQHTVMLTWRE-VIFPVBQESA-N 0 2 262.313 0.799 20 30 CCEDLN C[C@@H](CC#N)N(C)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742638986 581789432 /nfs/dbraw/zinc/78/94/32/581789432.db2.gz PHEGRMUMBLIXLH-BQBZGAKWSA-N 0 2 254.315 0.303 20 30 CCEDLN CN(CCC#N)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277155979 263039910 /nfs/dbraw/zinc/03/99/10/263039910.db2.gz XOHZHCPYSVXSSF-UHFFFAOYSA-N 0 2 265.235 0.816 20 30 CCEDLN CO/N=C/C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000283099887 263081175 /nfs/dbraw/zinc/08/11/75/263081175.db2.gz WYPHEGOCZCVKAM-LFYBBSHMSA-N 0 2 280.309 0.988 20 30 CCEDLN C#C[C@H](CCC)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000491812569 332364733 /nfs/dbraw/zinc/36/47/33/332364733.db2.gz OCTJLNCFIYVXDX-SECBINFHSA-N 0 2 286.291 0.968 20 30 CCEDLN C#CCNC(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC000184720715 333131600 /nfs/dbraw/zinc/13/16/00/333131600.db2.gz IIIBCYDUIQCTMU-UHFFFAOYSA-N 0 2 285.307 0.816 20 30 CCEDLN C#CCn1ccc(CN(CC)C(=O)c2n[nH]c(C)c2O)n1 ZINC000790109914 581177221 /nfs/dbraw/zinc/17/72/21/581177221.db2.gz IBXFRYDXSAOWGI-UHFFFAOYSA-N 0 2 287.323 0.916 20 30 CCEDLN C#Cc1ccc(C(=O)NN2C(=O)N[C@@](C)(CC)C2=O)nc1 ZINC000769811694 581708848 /nfs/dbraw/zinc/70/88/48/581708848.db2.gz CSHKBZWJLIXCON-AWEZNQCLSA-N 0 2 286.291 0.428 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730531380 581718357 /nfs/dbraw/zinc/71/83/57/581718357.db2.gz PDEDKJLWBBFJCA-VIFPVBQESA-N 0 2 288.311 0.079 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730541884 581719445 /nfs/dbraw/zinc/71/94/45/581719445.db2.gz NINCMPVBGCMRCE-ZDUSSCGKSA-N 0 2 288.311 0.126 20 30 CCEDLN O=C(CC1S/C(=N/C2CC2)NC1=O)Nc1cnccn1 ZINC000730814445 581737410 /nfs/dbraw/zinc/73/74/10/581737410.db2.gz BNHDTEFPKXLRCQ-QMMMGPOBSA-N 0 2 291.336 0.555 20 30 CCEDLN O=C(C[C@@H]1S/C(=N/C2CC2)NC1=O)Nc1cnccn1 ZINC000730814445 581737412 /nfs/dbraw/zinc/73/74/12/581737412.db2.gz BNHDTEFPKXLRCQ-QMMMGPOBSA-N 0 2 291.336 0.555 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@H]1CCCO1 ZINC000770730031 581764767 /nfs/dbraw/zinc/76/47/67/581764767.db2.gz HQIWGFRMONNDDI-NXEZZACHSA-N 0 2 261.281 0.881 20 30 CCEDLN COC[C@H](C)CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770871194 581775411 /nfs/dbraw/zinc/77/54/11/581775411.db2.gz INMFLONHTOGEGT-NXEZZACHSA-N 0 2 263.297 0.984 20 30 CCEDLN C#CCNC(=O)[C@@H](C)OC(=O)c1cc(F)c(O)c(F)c1 ZINC000759544319 581805617 /nfs/dbraw/zinc/80/56/17/581805617.db2.gz CWSJCOORTDEMMI-SSDOTTSWSA-N 0 2 283.230 0.965 20 30 CCEDLN N#CCc1ccnc(NC(=O)CC2SC(=N)NC2=O)c1 ZINC000764209616 582036556 /nfs/dbraw/zinc/03/65/56/582036556.db2.gz KPSJLWHIJSQVJV-QMMMGPOBSA-N 0 2 289.320 0.643 20 30 CCEDLN N#CCc1ccnc(NC(=O)C[C@@H]2SC(=N)NC2=O)c1 ZINC000764209616 582036558 /nfs/dbraw/zinc/03/65/58/582036558.db2.gz KPSJLWHIJSQVJV-QMMMGPOBSA-N 0 2 289.320 0.643 20 30 CCEDLN CN1C(=O)CN(N=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000768381438 582106081 /nfs/dbraw/zinc/10/60/81/582106081.db2.gz BABJQQLSIVCDFM-UHFFFAOYSA-N 0 2 278.224 0.528 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825972215 601443460 /nfs/dbraw/zinc/44/34/60/601443460.db2.gz MIZKMCLLVUHZBY-SKDRFNHKSA-N 0 2 271.292 0.246 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N(CCC#N)CCC#N ZINC000054068667 597471103 /nfs/dbraw/zinc/47/11/03/597471103.db2.gz YPZPLCIBPUGJQY-SNVBAGLBSA-N 0 2 266.301 0.047 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N(CCC#N)CCC#N ZINC000054068667 597471104 /nfs/dbraw/zinc/47/11/04/597471104.db2.gz YPZPLCIBPUGJQY-SNVBAGLBSA-N 0 2 266.301 0.047 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825972215 601443458 /nfs/dbraw/zinc/44/34/58/601443458.db2.gz MIZKMCLLVUHZBY-SKDRFNHKSA-N 0 2 271.292 0.246 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@H](O)c1ccc(F)cc1 ZINC000833968691 605683606 /nfs/dbraw/zinc/68/36/06/605683606.db2.gz XLKNBOFBTCTTJF-RTXFEEFZSA-N 0 2 293.298 0.951 20 30 CCEDLN CC(C)(C)C1CCN(N=C2C(=O)NC(=O)NC2=O)CC1 ZINC000814227863 613900198 /nfs/dbraw/zinc/90/01/98/613900198.db2.gz OIFPKSQUDLRVIP-UHFFFAOYSA-N 0 2 280.328 0.467 20 30 CCEDLN C#CC1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000844048509 612963105 /nfs/dbraw/zinc/96/31/05/612963105.db2.gz KSYGYLVSSQUCGN-VIFPVBQESA-N 0 2 265.338 0.415 20 30 CCEDLN C#CCC[NH+]1C[C@H](NC(=O)[C@H]2C[N@@H+](C)CCO2)C(C)(C)C1 ZINC000972992195 613038093 /nfs/dbraw/zinc/03/80/93/613038093.db2.gz PUCZGOOBUMHKQF-KGLIPLIRSA-N 0 2 293.411 0.167 20 30 CCEDLN C#CCCOC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000859162227 613048932 /nfs/dbraw/zinc/04/89/32/613048932.db2.gz ZDLCUXGMRIJQJJ-VIFPVBQESA-N 0 2 264.285 0.850 20 30 CCEDLN C#CC[C@H](CO)NC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000816673243 613058090 /nfs/dbraw/zinc/05/80/90/613058090.db2.gz UYJMKIMNZQXBJZ-SNVBAGLBSA-N 0 2 285.303 0.758 20 30 CCEDLN C#CCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000810214395 613206616 /nfs/dbraw/zinc/20/66/16/613206616.db2.gz XAALRVSGAWFNIT-MRVPVSSYSA-N 0 2 252.211 0.664 20 30 CCEDLN C#CCN1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000810214395 613206618 /nfs/dbraw/zinc/20/66/18/613206618.db2.gz XAALRVSGAWFNIT-MRVPVSSYSA-N 0 2 252.211 0.664 20 30 CCEDLN C=CCCONC(=O)CN(C)Cc1nnc(C)n1C ZINC000856031480 613576179 /nfs/dbraw/zinc/57/61/79/613576179.db2.gz QPIVQBXGQHUPJL-UHFFFAOYSA-N 0 2 267.333 0.179 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909713519 613584887 /nfs/dbraw/zinc/58/48/87/613584887.db2.gz FTWGMMKJWMSODR-GHMZBOCLSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000909514906 613643347 /nfs/dbraw/zinc/64/33/47/613643347.db2.gz DCTIEVNJLHPKFO-SNVBAGLBSA-N 0 2 263.297 0.545 20 30 CCEDLN C=CCOCCCC(=O)N1CC[N@@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823516257 613879659 /nfs/dbraw/zinc/87/96/59/613879659.db2.gz DGKQBGFPYPOGGX-GFCCVEGCSA-N 0 2 299.371 0.379 20 30 CCEDLN C=CCOCCCC(=O)N1CC[N@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823516257 613879660 /nfs/dbraw/zinc/87/96/60/613879660.db2.gz DGKQBGFPYPOGGX-GFCCVEGCSA-N 0 2 299.371 0.379 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909771555 613882691 /nfs/dbraw/zinc/88/26/91/613882691.db2.gz NXVGPPSUBOLJIR-QWRGUYRKSA-N 0 2 293.323 0.218 20 30 CCEDLN CC(C)(C)c1nnc(Cn2c(=O)[nH]cc(C#N)c2=O)o1 ZINC000842615578 614056922 /nfs/dbraw/zinc/05/69/22/614056922.db2.gz NVIBUWQSMSYTHR-UHFFFAOYSA-N 0 2 275.268 0.137 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@H+](C)CC(=O)[O-] ZINC000819883362 614286788 /nfs/dbraw/zinc/28/67/88/614286788.db2.gz SQHUYDBEDWQPFM-CABZTGNLSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@@H+](C)CC(=O)[O-] ZINC000819883362 614286792 /nfs/dbraw/zinc/28/67/92/614286792.db2.gz SQHUYDBEDWQPFM-CABZTGNLSA-N 0 2 255.318 0.446 20 30 CCEDLN CCn1ncn(N=Cc2cc([N+](=O)[O-])ccc2O)c1=O ZINC000814235290 615729232 /nfs/dbraw/zinc/72/92/32/615729232.db2.gz DMCVQHJHJCVCND-UHFFFAOYSA-N 0 2 277.240 0.561 20 30 CCEDLN CN(CC#N)[C@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000971569753 616041377 /nfs/dbraw/zinc/04/13/77/616041377.db2.gz CYFXZUSSAAVOCT-YUMQZZPRSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(CC#N)[C@H]1CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC000971569753 616041378 /nfs/dbraw/zinc/04/13/78/616041378.db2.gz CYFXZUSSAAVOCT-YUMQZZPRSA-N 0 2 267.226 0.943 20 30 CCEDLN CON=CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000809664633 617106580 /nfs/dbraw/zinc/10/65/80/617106580.db2.gz JQRCWVRFXYHNBU-UHFFFAOYSA-N 0 2 290.239 0.951 20 30 CCEDLN N#Cc1ncn(CCNC(=O)C(F)C(F)(F)F)n1 ZINC000811524284 640979797 /nfs/dbraw/zinc/97/97/97/640979797.db2.gz YEMPGPDHKVVNCJ-LURJTMIESA-N 0 2 265.170 0.166 20 30 CCEDLN N#Cc1ncn(CCNC(=O)[C@H](F)C(F)(F)F)n1 ZINC000811524284 640979803 /nfs/dbraw/zinc/97/98/03/640979803.db2.gz YEMPGPDHKVVNCJ-LURJTMIESA-N 0 2 265.170 0.166 20 30 CCEDLN Nc1nc(Cl)c(C=[NH+]NCC(=O)[O-])c(N2CCCC2)n1 ZINC000814959119 641084646 /nfs/dbraw/zinc/08/46/46/641084646.db2.gz OENILCMCSSXOGW-UHFFFAOYSA-N 0 2 298.734 0.321 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)c1ccc([N+](=O)[O-])cc1O ZINC000816754509 641210202 /nfs/dbraw/zinc/21/02/02/641210202.db2.gz GHNPHROXTXPRSA-VIFPVBQESA-N 0 2 295.251 0.410 20 30 CCEDLN Cc1n[nH]c(C(=O)N[C@H]2CCCN(O)C2=O)c1C ZINC000820482719 641511528 /nfs/dbraw/zinc/51/15/28/641511528.db2.gz QNZYBTKWOQUQMP-QMMMGPOBSA-N 0 2 252.274 0.137 20 30 CCEDLN C[C@H](CO)N(C)N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000842544280 642910969 /nfs/dbraw/zinc/91/09/69/642910969.db2.gz GUVPYBCFGKASTI-MRVPVSSYSA-N 0 2 253.258 0.947 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCN1CCCC1=O ZINC001122632172 799277776 /nfs/dbraw/zinc/27/77/76/799277776.db2.gz QYLONGCKLSUPDA-JTQLQIEISA-N 0 2 288.307 0.324 20 30 CCEDLN CC[C@@]1(C)NC(=O)N(NC(=O)c2coc(C#N)c2)C1=O ZINC001139682619 799829295 /nfs/dbraw/zinc/82/92/95/799829295.db2.gz GHOISAWEGPKNTO-GFCCVEGCSA-N 0 2 276.252 0.517 20 30 CCEDLN C#CCCCCC(=O)NCc1nnc(CS(C)(=O)=O)[nH]1 ZINC001157026840 801289046 /nfs/dbraw/zinc/28/90/46/801289046.db2.gz BAAZWCXAMHAOAC-UHFFFAOYSA-N 0 2 298.368 0.159 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nccc(OC)c1C#N ZINC001159320731 801791443 /nfs/dbraw/zinc/79/14/43/801791443.db2.gz ZDVAHWLSZYDFPD-SECBINFHSA-N 0 2 260.253 0.829 20 30 CCEDLN C=CCS(=O)(=O)Nc1ncc(Cl)nc1C(=O)OC ZINC001259922364 808804005 /nfs/dbraw/zinc/80/40/05/808804005.db2.gz CRQMOBYTFAVNQY-UHFFFAOYSA-N 0 2 291.716 0.844 20 30 CCEDLN CC(C)C#CC(=O)N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001206946075 803315412 /nfs/dbraw/zinc/31/54/12/803315412.db2.gz IYOXVZRTZWNCGX-GHMZBOCLSA-N 0 2 291.355 0.106 20 30 CCEDLN CC(C)C#CC(=O)N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001206946075 803315418 /nfs/dbraw/zinc/31/54/18/803315418.db2.gz IYOXVZRTZWNCGX-GHMZBOCLSA-N 0 2 291.355 0.106 20 30 CCEDLN Cn1cnc2nc(=O)[nH]c(O[C@H]3CCN(CC#N)C3)c21 ZINC001228675809 805467031 /nfs/dbraw/zinc/46/70/31/805467031.db2.gz YFHGHLHTQCOMQG-QMMMGPOBSA-N 0 2 274.284 0.046 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)C2CCCC2)CCC1=O ZINC001259797669 808770726 /nfs/dbraw/zinc/77/07/26/808770726.db2.gz BRPYDKKVSHTAOA-SECBINFHSA-N 0 2 256.327 0.673 20 30 CCEDLN COC(=O)c1scc(C#N)c1NS(N)(=O)=O ZINC001260074522 808840110 /nfs/dbraw/zinc/84/01/10/808840110.db2.gz KTKWWYFNJDQVGH-UHFFFAOYSA-N 0 2 261.284 0.022 20 30 CCEDLN C[C@H]1CCC[C@@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262695134 809397922 /nfs/dbraw/zinc/39/79/22/809397922.db2.gz RKNKOSVYGFQIAB-DTWKUNHWSA-N 0 2 262.313 0.793 20 30 CCEDLN C[C@H]1CCC[C@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262695135 809397975 /nfs/dbraw/zinc/39/79/75/809397975.db2.gz RKNKOSVYGFQIAB-IUCAKERBSA-N 0 2 262.313 0.793 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H]1CC[NH+]1CC1CC1 ZINC001038369940 811839555 /nfs/dbraw/zinc/83/95/55/811839555.db2.gz YBHZSUJWJGYNEK-CABCVRRESA-N 0 2 275.396 0.685 20 30 CCEDLN Cc1nc(C#N)c(-n2[nH]c([C@@H]3CCOC3)cc2=O)o1 ZINC001119064775 821045386 /nfs/dbraw/zinc/04/53/86/821045386.db2.gz BKVMMNLQLXGINR-MRVPVSSYSA-N 0 2 260.253 0.984 20 30 CCEDLN C#CCCCCC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001112773995 836906504 /nfs/dbraw/zinc/90/65/04/836906504.db2.gz DCZJSPZWJZBREE-UHFFFAOYSA-N 0 2 291.355 0.348 20 30 CCEDLN C=C[C@H](C)[C@H](C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113229043 837061967 /nfs/dbraw/zinc/06/19/67/837061967.db2.gz BQVLUFPRGPVDGM-QWRGUYRKSA-N 0 2 293.371 0.613 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1ccc(C(=O)OC)nc1C#N ZINC001170369985 837316802 /nfs/dbraw/zinc/31/68/02/837316802.db2.gz UBCYUDXMZYOCFN-NSHDSACASA-N 0 2 288.263 0.607 20 30 CCEDLN N#Cc1c(F)c(F)c(N[C@H](C#N)C(N)=O)c(F)c1F ZINC001170534923 837983570 /nfs/dbraw/zinc/98/35/70/837983570.db2.gz DSNQULRTJHJFSQ-SCSAIBSYSA-N 0 2 272.161 0.904 20 30 CCEDLN C#CC(=O)Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 ZINC001143908243 839891205 /nfs/dbraw/zinc/89/12/05/839891205.db2.gz GYWMMSBKHKEPSR-UHFFFAOYSA-N 0 2 281.231 0.545 20 30 CCEDLN COC(=O)CNC(=O)[C@@H](C#N)Cc1cccs1 ZINC001177916858 842707253 /nfs/dbraw/zinc/70/72/53/842707253.db2.gz LMSMNSMJTQPQPP-MRVPVSSYSA-N 0 2 252.295 0.720 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2c[nH]c3ccccc23)c1=O ZINC001189567647 845171546 /nfs/dbraw/zinc/17/15/46/845171546.db2.gz VZUXDDKIINNUCX-UHFFFAOYSA-N 0 2 294.270 0.772 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)CC2CCCC2)CCC1=O ZINC001191515518 845670565 /nfs/dbraw/zinc/67/05/65/845670565.db2.gz ZMELMNSFWLPHTK-NSHDSACASA-N 0 2 270.354 0.921 20 30 CCEDLN N#CCS(=O)(=O)Nc1cc(Cl)ncc1CO ZINC001192943034 845929943 /nfs/dbraw/zinc/92/99/43/845929943.db2.gz HKJBOYINVYMTRS-UHFFFAOYSA-N 0 2 261.690 0.493 20 30 CCEDLN CN1Cc2c(cccc2NS(=O)(=O)CC#N)C1=O ZINC001192986126 845945309 /nfs/dbraw/zinc/94/53/09/845945309.db2.gz VDYLXSVKURUWCF-UHFFFAOYSA-N 0 2 265.294 0.537 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cnc(OCC2CC2)nc1 ZINC001193112432 845980428 /nfs/dbraw/zinc/98/04/28/845980428.db2.gz SYDSLJKXGUDIJX-QMMMGPOBSA-N 0 2 282.325 0.919 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cccc(F)c1CO ZINC001193149719 846005950 /nfs/dbraw/zinc/00/59/50/846005950.db2.gz RQISTDSSGJWMDH-SSDOTTSWSA-N 0 2 258.274 0.972 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ccc(C(N)=O)c(O)c1 ZINC001193162383 846009649 /nfs/dbraw/zinc/00/96/49/846009649.db2.gz YLCYJVMBWHTJFO-LURJTMIESA-N 0 2 269.282 0.145 20 30 CCEDLN C=C(C)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@H]1C[NH+](C)CCO1)C2 ZINC001096912368 852464663 /nfs/dbraw/zinc/46/46/63/852464663.db2.gz IGHNNCABWUDIDM-APIJFGDWSA-N 0 2 293.411 0.615 20 30 CCEDLN N#CCN1CC2(C1)CN(C(=O)C(F)C(F)(F)F)CCO2 ZINC001053263895 852719827 /nfs/dbraw/zinc/71/98/27/852719827.db2.gz ZEIZYSIDIICXCT-MRVPVSSYSA-N 0 2 295.236 0.324 20 30 CCEDLN N#CCN1CC2(C1)CN(C(=O)[C@@H](F)C(F)(F)F)CCO2 ZINC001053263895 852719836 /nfs/dbraw/zinc/71/98/36/852719836.db2.gz ZEIZYSIDIICXCT-MRVPVSSYSA-N 0 2 295.236 0.324 20 30 CCEDLN CC(C)C#CC(=O)NC[C@H]1CCC[N@@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001481039379 892104438 /nfs/dbraw/zinc/10/44/38/892104438.db2.gz JCTPAXHWCLMWFQ-LLVKDONJSA-N 0 2 291.355 0.250 20 30 CCEDLN CC(C)C#CC(=O)NC[C@H]1CCC[N@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001481039379 892104444 /nfs/dbraw/zinc/10/44/44/892104444.db2.gz JCTPAXHWCLMWFQ-LLVKDONJSA-N 0 2 291.355 0.250 20 30 CCEDLN C/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC001318312591 900820237 /nfs/dbraw/zinc/82/02/37/900820237.db2.gz RHKVTWQWTDOIHO-LURJTMIESA-N 0 2 265.298 0.023 20 30 CCEDLN N#CCSCC(=O)NCCc1n[nH]c(=S)o1 ZINC001321741197 911468782 /nfs/dbraw/zinc/46/87/82/911468782.db2.gz JYWQBJRUYOAHIF-UHFFFAOYSA-N 0 2 258.328 0.274 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC001339523085 921749976 /nfs/dbraw/zinc/74/99/76/921749976.db2.gz GSJUCVFHEGZWTH-KOLCDFICSA-N 0 2 263.297 0.591 20 30 CCEDLN C=CC[N@H+](CC)CCNC(=O)c1n[nH]c(C)c1[O-] ZINC001492933605 918409790 /nfs/dbraw/zinc/40/97/90/918409790.db2.gz HRTUTXXEZNVKKL-UHFFFAOYSA-N 0 2 252.318 0.661 20 30 CCEDLN C=CC[N@@H+](CC)CCNC(=O)c1n[nH]c(C)c1[O-] ZINC001492933605 918409797 /nfs/dbraw/zinc/40/97/97/918409797.db2.gz HRTUTXXEZNVKKL-UHFFFAOYSA-N 0 2 252.318 0.661 20 30 CCEDLN CCCC[C@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336634808 920888915 /nfs/dbraw/zinc/88/89/15/920888915.db2.gz VZXVCBPDOYKPCV-VIFPVBQESA-N 0 2 264.329 0.960 20 30 CCEDLN CC[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ncc[nH]1 ZINC001472758320 926137287 /nfs/dbraw/zinc/13/72/87/926137287.db2.gz LHQAFORQIXWMID-MRVPVSSYSA-N 0 2 274.284 0.232 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2ccc(CO)cc2)c(C#N)c1=O ZINC001413893694 926950301 /nfs/dbraw/zinc/95/03/01/926950301.db2.gz NIZQYYNEWHWLMI-UHFFFAOYSA-N 0 2 286.291 0.050 20 30 CCEDLN Cc1cnc([C@@H](C)Nc2[nH]c(=O)n(C)c(=O)c2C#N)s1 ZINC001363143826 928916987 /nfs/dbraw/zinc/91/69/87/928916987.db2.gz OYLCLHCPPSVJES-SSDOTTSWSA-N 0 2 291.336 0.883 20 30 CCEDLN CC[C@@H](C#N)C(=O)N(C)CCc1nc(O)c(C)c(=O)[nH]1 ZINC001363627808 929429423 /nfs/dbraw/zinc/42/94/23/929429423.db2.gz SOCOYUIGSVIXJX-VIFPVBQESA-N 0 2 278.312 0.747 20 30 CCEDLN CC(C)n1cc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)cn1 ZINC001363741580 929537962 /nfs/dbraw/zinc/53/79/62/929537962.db2.gz AEDMUTATRMLGSO-UHFFFAOYSA-N 0 2 274.284 0.466 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)NCCc1c[nH+]cn1C ZINC001447630362 930672441 /nfs/dbraw/zinc/67/24/41/930672441.db2.gz JRMFCWWNOZBMJJ-UHFFFAOYSA-N 0 2 285.307 0.673 20 30 CCEDLN C#C[C@@H](C)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001448151338 930837094 /nfs/dbraw/zinc/83/70/94/930837094.db2.gz FHMKPZCODXEHBL-MRVPVSSYSA-N 0 2 272.264 0.018 20 30 CCEDLN C#C[C@@H]([NH2+]CCS(=O)(=O)CC(=O)[O-])c1ccccc1 ZINC001588386390 957977644 /nfs/dbraw/zinc/97/76/44/957977644.db2.gz QOIBDTFVEKGZBI-GFCCVEGCSA-N 0 2 281.333 0.450 20 30 CCEDLN C#CCC[N@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001588390977 958018274 /nfs/dbraw/zinc/01/82/74/958018274.db2.gz XWGBFXYWDIUIBP-DTWKUNHWSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CCC[N@@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001588390977 958018290 /nfs/dbraw/zinc/01/82/90/958018290.db2.gz XWGBFXYWDIUIBP-DTWKUNHWSA-N 0 2 292.257 0.606 20 30 CCEDLN CC(C)(CNC(=O)[C@](C)(C#N)CC(=O)[O-])n1cc[nH+]c1 ZINC001588537923 958937991 /nfs/dbraw/zinc/93/79/91/958937991.db2.gz AHPCRAPJXYABFM-ZDUSSCGKSA-N 0 2 278.312 0.739 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N1CCn2c[nH+]cc2C1 ZINC001588538866 958945587 /nfs/dbraw/zinc/94/55/87/958945587.db2.gz OWIONZGVWVEYEM-LBPRGKRZSA-N 0 2 262.269 0.230 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@@H](N(CC)C(=O)CNC(=O)[O-])C1 ZINC001573338983 962883882 /nfs/dbraw/zinc/88/38/82/962883882.db2.gz LPGHZPNDYKHDJZ-SNVBAGLBSA-N 0 2 289.763 0.929 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@@H](N(CC)C(=O)CNC(=O)[O-])C1 ZINC001573338983 962883889 /nfs/dbraw/zinc/88/38/89/962883889.db2.gz LPGHZPNDYKHDJZ-SNVBAGLBSA-N 0 2 289.763 0.929 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@H](C)c1ncc(C(=O)[O-])s1 ZINC000314996207 963840567 /nfs/dbraw/zinc/84/05/67/963840567.db2.gz QVCKEDDQYDJXGE-SSDOTTSWSA-N 0 2 269.326 0.794 20 30 CCEDLN C#CC[NH+](CC#C)[C@H](C)C(=O)N1CCC(C(=O)[O-])CC1 ZINC001588464899 983494913 /nfs/dbraw/zinc/49/49/13/983494913.db2.gz STBNSRNNBXVAII-GFCCVEGCSA-N 0 2 276.336 0.267 20 30 CCEDLN CC[N@H+](CC(=O)[O-])CC(=O)N[C@](C)(C#N)C1CC1 ZINC001596222572 983615075 /nfs/dbraw/zinc/61/50/75/983615075.db2.gz WWKFZGCABPVANH-GFCCVEGCSA-N 0 2 253.302 0.201 20 30 CCEDLN CC[N@@H+](CC(=O)[O-])CC(=O)N[C@](C)(C#N)C1CC1 ZINC001596222572 983615078 /nfs/dbraw/zinc/61/50/78/983615078.db2.gz WWKFZGCABPVANH-GFCCVEGCSA-N 0 2 253.302 0.201 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCN(CC(F)(F)F)C1=O ZINC001588664479 983800681 /nfs/dbraw/zinc/80/06/81/983800681.db2.gz QLQQTQWKDNDOKU-JGVFFNPUSA-N 0 2 280.246 0.721 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1CCN(CC(F)(F)F)C1=O ZINC001588664479 983800686 /nfs/dbraw/zinc/80/06/86/983800686.db2.gz QLQQTQWKDNDOKU-JGVFFNPUSA-N 0 2 280.246 0.721 20 30 CCEDLN C[C@@H]1C[N@@H+](Cc2cc(C(=O)[O-])no2)C[C@H](C)N1CC#N ZINC001594534807 986143853 /nfs/dbraw/zinc/14/38/53/986143853.db2.gz KNFJWZTZEBNRMD-AOOOYVTPSA-N 0 2 278.312 0.791 20 30 CCEDLN C[C@@H]1C[N@H+](Cc2cc(C(=O)[O-])no2)C[C@H](C)N1CC#N ZINC001594534807 986143858 /nfs/dbraw/zinc/14/38/58/986143858.db2.gz KNFJWZTZEBNRMD-AOOOYVTPSA-N 0 2 278.312 0.791 20 30 CCEDLN C[C@@H](C#N)C[N@H+](CCc1cn(CC(=O)[O-])nn1)C1CC1 ZINC001589330798 986178396 /nfs/dbraw/zinc/17/83/96/986178396.db2.gz QVAQFCGLAINGRD-JTQLQIEISA-N 0 2 277.328 0.529 20 30 CCEDLN C[C@@H](C#N)C[N@@H+](CCc1cn(CC(=O)[O-])nn1)C1CC1 ZINC001589330798 986178406 /nfs/dbraw/zinc/17/84/06/986178406.db2.gz QVAQFCGLAINGRD-JTQLQIEISA-N 0 2 277.328 0.529 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@@H]2CCOC[C@H]2C)s1 ZINC000330348866 529834394 /nfs/dbraw/zinc/83/43/94/529834394.db2.gz JFELLHPIMVURKQ-HTQZYQBOSA-N 0 2 270.358 0.926 20 30 CCEDLN C[C@@H](C(=O)N=c1[nH][nH]cc1C#N)N1[C@H](C)CC[C@H]1C ZINC000601641061 362336873 /nfs/dbraw/zinc/33/68/73/362336873.db2.gz NBVAIVGRHLRAGH-BBBLOLIVSA-N 0 2 261.329 0.903 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2CN(CC(F)F)C2)c1C#N ZINC000601680989 362352183 /nfs/dbraw/zinc/35/21/83/362352183.db2.gz WEKKFRLXXCGHLS-UHFFFAOYSA-N 0 2 269.255 0.147 20 30 CCEDLN C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)o2)C[C@@H]1O ZINC000344745032 137211016 /nfs/dbraw/zinc/21/10/16/137211016.db2.gz VOBRLOGGUPVWAD-APPZFPTMSA-N 0 2 256.283 0.153 20 30 CCEDLN CNc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000351301971 137425000 /nfs/dbraw/zinc/42/50/00/137425000.db2.gz LOLHGSKSPVRNFH-UHFFFAOYSA-N 0 2 267.252 0.264 20 30 CCEDLN Cc1ccc(C#N)cc1S(=O)(=O)Nc1nnn(C)n1 ZINC000127345575 350167930 /nfs/dbraw/zinc/16/79/30/350167930.db2.gz SNEKBHAMCVBOQY-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN N#Cc1cc(NC(=O)NCc2n[nH]c(=O)[nH]2)ccc1F ZINC000129040023 350204423 /nfs/dbraw/zinc/20/44/23/350204423.db2.gz MDPOHWCAANFDER-UHFFFAOYSA-N 0 2 276.231 0.430 20 30 CCEDLN N#Cc1nc(NC(=O)c2cncc(F)c2)[nH]c1C#N ZINC000130259395 350232974 /nfs/dbraw/zinc/23/29/74/350232974.db2.gz GICJBSATTQVGON-UHFFFAOYSA-N 0 2 256.200 0.939 20 30 CCEDLN COC(=O)[C@@H]1CC[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000287746894 353664887 /nfs/dbraw/zinc/66/48/87/353664887.db2.gz WUUBWPICMBKVDO-NKWVEPMBSA-N 0 2 273.252 0.291 20 30 CCEDLN C[C@@H]1[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1(F)F ZINC000359826327 356904098 /nfs/dbraw/zinc/90/40/98/356904098.db2.gz JRLRYVFGBJWDAN-FBCQKBJTSA-N 0 2 251.196 0.993 20 30 CCEDLN Cc1noc(C)c1S(=O)(=O)Nc1ncc(C#N)s1 ZINC000610725629 363604527 /nfs/dbraw/zinc/60/45/27/363604527.db2.gz VXZWBEARGQMHQO-UHFFFAOYSA-N 0 2 284.322 0.842 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)c2cccc(O)c2[N+](=O)[O-])C1 ZINC000592854613 359958779 /nfs/dbraw/zinc/95/87/79/359958779.db2.gz YHMHCTDNMXHPII-CYBMUJFWSA-N 0 2 291.263 0.791 20 30 CCEDLN Cc1nc(=NC(=O)[C@H]([NH3+])CCCCC#N)s[n-]1 ZINC000594468511 360320436 /nfs/dbraw/zinc/32/04/36/360320436.db2.gz NSCUFHSIZAYCBX-MRVPVSSYSA-N 0 2 253.331 0.618 20 30 CCEDLN C=CCOC[C@H](NC(=O)c1c[nH+]c(C)[nH]1)C(=O)[O-] ZINC000630186329 369996292 /nfs/dbraw/zinc/99/62/92/369996292.db2.gz OFNZBXMEKKXVEY-VIFPVBQESA-N 0 2 253.258 0.104 20 30 CCEDLN N#CCCN(Cc1n[nH]c(=O)[nH]1)Cc1ccccn1 ZINC000092619011 389030643 /nfs/dbraw/zinc/03/06/43/389030643.db2.gz KDUOEENLJPXTLH-UHFFFAOYSA-N 0 2 258.285 0.409 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc3nc[nH]c3n2)[nH]c1C#N ZINC000350006202 389476422 /nfs/dbraw/zinc/47/64/22/389476422.db2.gz ILRIPTCWQIFYIT-UHFFFAOYSA-N 0 2 278.235 0.677 20 30 CCEDLN N#CC1(CNC(=O)N=c2nc3n([nH]2)CCCC3)CCC1 ZINC000333942013 389450084 /nfs/dbraw/zinc/45/00/84/389450084.db2.gz PPNLKDSDONRTIO-UHFFFAOYSA-N 0 2 274.328 0.852 20 30 CCEDLN Cc1ccc2c(=O)c(C(=O)NCC#CCO)c[nH]c2n1 ZINC000352181489 389766771 /nfs/dbraw/zinc/76/67/71/389766771.db2.gz DHJQZYOBASTDRG-UHFFFAOYSA-N 0 2 271.276 0.369 20 30 CCEDLN C=C(C)COCCNC(=O)Cc1n[nH]c(=NC)s1 ZINC000353993382 389857668 /nfs/dbraw/zinc/85/76/68/389857668.db2.gz RNVYRJVOCVXDEJ-UHFFFAOYSA-N 0 2 270.358 0.253 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3c(c2)OCO3)c1C#N ZINC000431455681 389860064 /nfs/dbraw/zinc/86/00/64/389860064.db2.gz FTBJMNPZJDAJJX-UHFFFAOYSA-N 0 2 270.248 0.993 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn3cccnc23)c1C#N ZINC000431707940 389864565 /nfs/dbraw/zinc/86/45/65/389864565.db2.gz BGNIHCYUGLTWRX-UHFFFAOYSA-N 0 2 267.252 0.307 20 30 CCEDLN CCN(CCC#N)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000439135123 390015364 /nfs/dbraw/zinc/01/53/64/390015364.db2.gz PJWJDXOIYPFMFJ-UHFFFAOYSA-N 0 2 287.279 0.812 20 30 CCEDLN C=CCn1c(SCc2cnnn2C)n[n-]c1=[NH2+] ZINC000584320492 390335585 /nfs/dbraw/zinc/33/55/85/390335585.db2.gz WTPGXGCIGHXAAS-UHFFFAOYSA-N 0 2 251.319 0.297 20 30 CCEDLN C[C@@H](CC(=O)Nc1nc(C#N)c(C#N)[nH]1)n1cccn1 ZINC000425145830 533451823 /nfs/dbraw/zinc/45/18/23/533451823.db2.gz OTDGSOBYFZFYAB-QMMMGPOBSA-N 0 2 269.268 0.939 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N[C@@]1(C#N)CCOC1)c2=O ZINC000358439194 397471232 /nfs/dbraw/zinc/47/12/32/397471232.db2.gz BLAOTLJRMDASNI-CYBMUJFWSA-N 0 2 287.279 0.086 20 30 CCEDLN C=C[C@](C)(CC)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650818478 397767298 /nfs/dbraw/zinc/76/72/98/397767298.db2.gz MQHGRSJNVVGUQO-CYBMUJFWSA-N 0 2 262.313 0.799 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187642953 260042874 /nfs/dbraw/zinc/04/28/74/260042874.db2.gz MKKFAPJUKCMZEV-JTQLQIEISA-N 0 2 269.330 0.657 20 30 CCEDLN C[C@H]1CCCN1S(=O)(=O)Nc1nn(C)cc1C#N ZINC000185268428 267214913 /nfs/dbraw/zinc/21/49/13/267214913.db2.gz OSZXYJWADVSWII-QMMMGPOBSA-N 0 2 269.330 0.433 20 30 CCEDLN C[C@@H](CC#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000119190099 267305682 /nfs/dbraw/zinc/30/56/82/267305682.db2.gz FQMKKVHKSQQLIC-ZETCQYMHSA-N 0 2 259.269 0.706 20 30 CCEDLN C[C@@H]1C[C@@H](C)[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)O1 ZINC000282259844 297243827 /nfs/dbraw/zinc/24/38/27/297243827.db2.gz WMCXHXVBNWPPGB-BRDIYROLSA-N 0 2 259.269 0.905 20 30 CCEDLN O=C(N[C@H]1[C@@H]2COC[C@@H]21)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000330014313 303515060 /nfs/dbraw/zinc/51/50/60/303515060.db2.gz ASDZBXSGGOOKJH-BRPSZJMVSA-N 0 2 288.263 0.385 20 30 CCEDLN CC(=O)N[C@@H](C(=O)N=c1[nH][nH]c(C)c1C#N)C(C)C ZINC000570841018 327625794 /nfs/dbraw/zinc/62/57/94/327625794.db2.gz YHOCDSMQOUBVAA-SNVBAGLBSA-N 0 2 263.301 0.111 20 30 CCEDLN C[C@H](C#N)N(C)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000297936255 328294983 /nfs/dbraw/zinc/29/49/83/328294983.db2.gz SOOJXKMJCYKWEB-ZCFIWIBFSA-N 0 2 265.235 0.814 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1cc2c(c(Cl)c1)OCO2 ZINC000050222665 328390217 /nfs/dbraw/zinc/39/02/17/328390217.db2.gz KDCVVGNGIKPZEF-UHFFFAOYSA-N 0 2 281.655 0.859 20 30 CCEDLN N#C[C@@H]1N(Cc2n[nH]c(=O)[nH]2)CCC[C@@]12CCCCO2 ZINC000569433969 327176450 /nfs/dbraw/zinc/17/64/50/327176450.db2.gz WNKFDTCEADDPMH-GWCFXTLKSA-N 0 2 277.328 0.938 20 30 CCEDLN CCOC(=O)Cn1cnc(=NC(=O)N[C@@H](CC)CC#N)[nH]1 ZINC000425700667 329648298 /nfs/dbraw/zinc/64/82/98/329648298.db2.gz KEPKENUPSOWWJP-VIFPVBQESA-N 0 2 294.315 0.077 20 30 CCEDLN C=C[C@@H](C)NC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000433682898 330630033 /nfs/dbraw/zinc/63/00/33/330630033.db2.gz ARAQBAPXCMVVAC-SECBINFHSA-N 0 2 272.312 0.995 20 30 CCEDLN C[C@H]1CCCC[C@H]1NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000577396587 335348266 /nfs/dbraw/zinc/34/82/66/335348266.db2.gz ZSDWCGDQUGWWCO-GXSJLCMTSA-N 0 2 290.323 0.103 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CNC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000581306656 336044608 /nfs/dbraw/zinc/04/46/08/336044608.db2.gz OLJZELDTIITTTE-QWRGUYRKSA-N 0 2 291.355 0.749 20 30 CCEDLN C=CCOCC(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000354754216 526728051 /nfs/dbraw/zinc/72/80/51/526728051.db2.gz IXHJYNNJQWWXSY-UHFFFAOYSA-N 0 2 292.342 0.051 20 30 CCEDLN N#CCc1ccccc1CC(=O)OCc1n[nH]c(=O)[nH]1 ZINC000777168264 581109048 /nfs/dbraw/zinc/10/90/48/581109048.db2.gz YIOABTMNEMQOEP-UHFFFAOYSA-N 0 2 272.264 0.862 20 30 CCEDLN Cn1nnc(C/N=C/c2cc([N+](=O)[O-])ccc2O)n1 ZINC000775741576 581179454 /nfs/dbraw/zinc/17/94/54/581179454.db2.gz SVVZERGKEAXNHU-VZUCSPMQSA-N 0 2 262.229 0.443 20 30 CCEDLN C#C[C@@H](NC(=O)c1cccc2[nH]nnc21)[C@@H]1CCCO1 ZINC000783717519 581357076 /nfs/dbraw/zinc/35/70/76/581357076.db2.gz KGHKKPDXUOQJKE-PWSUYJOCSA-N 0 2 270.292 0.869 20 30 CCEDLN C=CC[C@H](C)NC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738488664 581358003 /nfs/dbraw/zinc/35/80/03/581358003.db2.gz LMXLBHYLICQXFS-NSHDSACASA-N 0 2 284.360 0.546 20 30 CCEDLN C=CCCOCC(=O)N(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738493054 581360923 /nfs/dbraw/zinc/36/09/23/581360923.db2.gz JFLAATNXPNYSOT-UHFFFAOYSA-N 0 2 299.371 0.333 20 30 CCEDLN Cc1cnn(C)c1S(=O)(=O)Nc1cnn(CC#N)c1 ZINC000795303779 581403755 /nfs/dbraw/zinc/40/37/55/581403755.db2.gz BEZVPSNJMRYMPN-UHFFFAOYSA-N 0 2 280.313 0.249 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)NCCC#N ZINC000787621038 581473841 /nfs/dbraw/zinc/47/38/41/581473841.db2.gz PJTPHKSBIDZEEJ-UHFFFAOYSA-N 0 2 251.208 0.473 20 30 CCEDLN C#CCOCCNC(=O)C1=NN(c2ccccc2)CC1=O ZINC000753233791 581532725 /nfs/dbraw/zinc/53/27/25/581532725.db2.gz ZFOIBSRNFOFEED-UHFFFAOYSA-N 0 2 285.303 0.958 20 30 CCEDLN C=CCCOCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000757257071 581700041 /nfs/dbraw/zinc/70/00/41/581700041.db2.gz BZTZWJWJFKYQSH-MRVPVSSYSA-N 0 2 271.342 0.252 20 30 CCEDLN CC(C)n1cc(S(=O)(=O)Nc2cnn(CC#N)c2)cn1 ZINC000741653747 581758839 /nfs/dbraw/zinc/75/88/39/581758839.db2.gz ORGYMBYDTZACHW-UHFFFAOYSA-N 0 2 294.340 0.985 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COC[C@H]1CCCO1 ZINC000770865282 581775729 /nfs/dbraw/zinc/77/57/29/581775729.db2.gz FAACIKLXORFUHS-MNOVXSKESA-N 0 2 291.307 0.507 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742548898 581784589 /nfs/dbraw/zinc/78/45/89/581784589.db2.gz QZBPEHWNNMXRHK-SFYZADRCSA-N 0 2 268.342 0.551 20 30 CCEDLN CCC[C@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000742606611 581787221 /nfs/dbraw/zinc/78/72/21/581787221.db2.gz NOZROIDTTDCYMT-RNFRBKRXSA-N 0 2 254.315 0.351 20 30 CCEDLN N#Cc1ccc(C(=O)NCC(=O)NOCC(F)F)cc1 ZINC000760458027 581859980 /nfs/dbraw/zinc/85/99/80/581859980.db2.gz DFEISAYEIQYNLG-UHFFFAOYSA-N 0 2 283.234 0.601 20 30 CCEDLN C#CCCNC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000746260486 581905644 /nfs/dbraw/zinc/90/56/44/581905644.db2.gz NZTUCZDDKJPVAP-UHFFFAOYSA-N 0 2 272.264 0.498 20 30 CCEDLN Cc1cc([C@H](C#N)C(=O)[C@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969604 581950584 /nfs/dbraw/zinc/95/05/84/581950584.db2.gz BSQSSYNBAQECCI-MNOVXSKESA-N 0 2 272.308 0.748 20 30 CCEDLN Cc1cc(C(C#N)C(=O)[C@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969604 581950588 /nfs/dbraw/zinc/95/05/88/581950588.db2.gz BSQSSYNBAQECCI-MNOVXSKESA-N 0 2 272.308 0.748 20 30 CCEDLN N#Cc1ccccc1OCC(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774885755 582000308 /nfs/dbraw/zinc/00/03/08/582000308.db2.gz ZTPRTAATJIXGEG-UHFFFAOYSA-N 0 2 274.236 0.504 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCc2n[nH]cc2C1 ZINC000764044300 582028983 /nfs/dbraw/zinc/02/89/83/582028983.db2.gz OPZUVBWFSIMIHH-ONGXEEELSA-N 0 2 297.318 0.840 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)CCN(C(=O)[O-])C(C)C)CC1 ZINC000738459872 582053195 /nfs/dbraw/zinc/05/31/95/582053195.db2.gz GPRFVUYPUCMIIO-UHFFFAOYSA-N 0 2 281.356 0.542 20 30 CCEDLN C=CCNC(=O)[C@H](C)[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738496210 582056403 /nfs/dbraw/zinc/05/64/03/582056403.db2.gz UJUURCXLZVVUJZ-UWVGGRQHSA-N 0 2 255.318 0.361 20 30 CCEDLN C=CCNC(=O)[C@H](C)[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738496210 582056406 /nfs/dbraw/zinc/05/64/06/582056406.db2.gz UJUURCXLZVVUJZ-UWVGGRQHSA-N 0 2 255.318 0.361 20 30 CCEDLN C[C@H](C#N)CNC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000738597425 582065133 /nfs/dbraw/zinc/06/51/33/582065133.db2.gz SCGDWXOFEQDOLW-SNVBAGLBSA-N 0 2 282.344 0.336 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCCNc1cccc[nH+]1 ZINC000819841910 597631410 /nfs/dbraw/zinc/63/14/10/597631410.db2.gz GUMQUQQVBZCYKH-CYBMUJFWSA-N 0 2 276.296 0.614 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@H](O)Cc1ccccc1 ZINC000833965571 605673924 /nfs/dbraw/zinc/67/39/24/605673924.db2.gz BWWGJMRULBZMKJ-MCIONIFRSA-N 0 2 289.335 0.682 20 30 CCEDLN C#CC1CCN(C(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000844048508 612963009 /nfs/dbraw/zinc/96/30/09/612963009.db2.gz KSYGYLVSSQUCGN-SECBINFHSA-N 0 2 265.338 0.415 20 30 CCEDLN C#CC[C@@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000837949465 613041407 /nfs/dbraw/zinc/04/14/07/613041407.db2.gz WRTIQCWSGDYDFE-RITPCOANSA-N 0 2 255.167 0.568 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)OC ZINC000837949465 613041408 /nfs/dbraw/zinc/04/14/08/613041408.db2.gz WRTIQCWSGDYDFE-RITPCOANSA-N 0 2 255.167 0.568 20 30 CCEDLN C#Cc1ccccc1CC(=O)OCc1n[nH]c(=O)[nH]1 ZINC000811257508 613208154 /nfs/dbraw/zinc/20/81/54/613208154.db2.gz LZVRJJHVSSMYQI-UHFFFAOYSA-N 0 2 257.249 0.778 20 30 CCEDLN C=C(C)CONC(=O)CSc1nnnn1C1CC1 ZINC000846537472 613352460 /nfs/dbraw/zinc/35/24/60/613352460.db2.gz KESHQVAYNQUWBK-UHFFFAOYSA-N 0 2 269.330 0.724 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909713526 613585024 /nfs/dbraw/zinc/58/50/24/613585024.db2.gz FTWGMMKJWMSODR-WDEREUQCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909714742 613589880 /nfs/dbraw/zinc/58/98/80/613589880.db2.gz IAPCBPPJLBHJGJ-PWSUYJOCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CC[N@@H+](CN1C[C@@H](NC(=O)[O-])CC1=O)C1CC1 ZINC000833788209 613651253 /nfs/dbraw/zinc/65/12/53/613651253.db2.gz QPGIAIMFSLKRDE-VIFPVBQESA-N 0 2 253.302 0.463 20 30 CCEDLN C=CC[N@H+](CN1C[C@@H](NC(=O)[O-])CC1=O)C1CC1 ZINC000833788209 613651254 /nfs/dbraw/zinc/65/12/54/613651254.db2.gz QPGIAIMFSLKRDE-VIFPVBQESA-N 0 2 253.302 0.463 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000817771977 614285807 /nfs/dbraw/zinc/28/58/07/614285807.db2.gz APWXAXYEWORKNN-CABZTGNLSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000817771977 614285809 /nfs/dbraw/zinc/28/58/09/614285809.db2.gz APWXAXYEWORKNN-CABZTGNLSA-N 0 2 255.318 0.446 20 30 CCEDLN CC/N=C1\S[C@H](CC(=O)NCCCO)C(=O)N1CC ZINC000840703435 614421683 /nfs/dbraw/zinc/42/16/83/614421683.db2.gz XGSAWKNPDAGUKG-MMZVIXLHSA-N 0 2 287.385 0.215 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCCCC2 ZINC000857010409 616839368 /nfs/dbraw/zinc/83/93/68/616839368.db2.gz MUMZFAYOSNRJPX-SECBINFHSA-N 0 2 260.297 0.678 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CCOC2CCSCC2)c1=O ZINC000901563518 634260409 /nfs/dbraw/zinc/26/04/09/634260409.db2.gz ASJJMFGTRRTXEL-UHFFFAOYSA-N 0 2 281.337 0.320 20 30 CCEDLN C[C@H](C#N)C(=O)N1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC001011239592 650287829 /nfs/dbraw/zinc/28/78/29/650287829.db2.gz PTTCLTHSAZFENF-SFYZADRCSA-N 0 2 295.236 0.717 20 30 CCEDLN C[C@H](C#N)C(=O)N1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC001011239592 650287832 /nfs/dbraw/zinc/28/78/32/650287832.db2.gz PTTCLTHSAZFENF-SFYZADRCSA-N 0 2 295.236 0.717 20 30 CCEDLN C[C@@H](CO)N(C)N=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000842540415 637339004 /nfs/dbraw/zinc/33/90/04/637339004.db2.gz KTMHHYKXMRRKFP-QMMMGPOBSA-N 0 2 253.258 0.947 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)OCC(C)(C)C#N ZINC000180122510 638256639 /nfs/dbraw/zinc/25/66/39/638256639.db2.gz RMWXRMXRZXPPNU-UHFFFAOYSA-N 0 2 288.307 0.967 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ccc(S(C)(=O)=O)cc1 ZINC000088475561 790360207 /nfs/dbraw/zinc/36/02/07/790360207.db2.gz UWKSZKHWRQOWEB-MRVPVSSYSA-N 0 2 288.350 0.744 20 30 CCEDLN C=C[C@](C)(CC)C(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001266321061 790502879 /nfs/dbraw/zinc/50/28/79/790502879.db2.gz QCEVUYKIDBHLJK-CYBMUJFWSA-N 0 2 281.360 0.661 20 30 CCEDLN C=C[C@](C)(CC)C(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001266321061 790502886 /nfs/dbraw/zinc/50/28/86/790502886.db2.gz QCEVUYKIDBHLJK-CYBMUJFWSA-N 0 2 281.360 0.661 20 30 CCEDLN N#Cc1ncc(NCCNC(=O)C(F)(F)F)nc1C#N ZINC001156206389 801130693 /nfs/dbraw/zinc/13/06/93/801130693.db2.gz YZWPPLHYIWJEQN-UHFFFAOYSA-N 0 2 284.201 0.310 20 30 CCEDLN N#Cc1c(F)ccnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160853398 802034076 /nfs/dbraw/zinc/03/40/76/802034076.db2.gz NDVMFNMBQXOSBR-ZCFIWIBFSA-N 0 2 279.256 0.040 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccccc1OC ZINC001259303838 808753855 /nfs/dbraw/zinc/75/38/55/808753855.db2.gz HCLKOQXVHBURHJ-SECBINFHSA-N 0 2 298.320 0.429 20 30 CCEDLN C=CC[NH+]1C[C@@H](NC(=O)[C@H]2CCC[N@@H+]2C(C)C)[C@@H](O)C1 ZINC001083456350 815014991 /nfs/dbraw/zinc/01/49/91/815014991.db2.gz QUDXZENZZFCBMK-MCIONIFRSA-N 0 2 281.400 0.207 20 30 CCEDLN Cc1cc(=O)[nH]c(O[C@H]2CCN(CC#N)C2)c1C#N ZINC001226223597 805207599 /nfs/dbraw/zinc/20/75/99/805207599.db2.gz RWRMSMUKFTXUKT-JTQLQIEISA-N 0 2 258.281 0.944 20 30 CCEDLN C#C[C@H](Oc1[nH]c(=O)nc2nc[nH]c21)C(=O)OCC ZINC001227068628 805319706 /nfs/dbraw/zinc/31/97/06/805319706.db2.gz BLDCATYDKFWQPU-LURJTMIESA-N 0 2 262.225 0.002 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)Cc2ccccc2)CCC1=O ZINC001252849886 807977014 /nfs/dbraw/zinc/97/70/14/807977014.db2.gz UWYIJVCAHNAGIL-GFCCVEGCSA-N 0 2 278.333 0.931 20 30 CCEDLN Cn1cnc(C#N)c1NS(=O)(=O)c1cccnc1 ZINC001259602503 808761887 /nfs/dbraw/zinc/76/18/87/808761887.db2.gz FHENGNGNMFOORY-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN CCn1ccnc1[C@H](C#N)C(=O)c1cc(=O)n(C)cn1 ZINC001263616570 809541610 /nfs/dbraw/zinc/54/16/10/809541610.db2.gz ZNBIURLLFNMAAX-SECBINFHSA-N 0 2 271.280 0.487 20 30 CCEDLN C=C(C)CCC(=O)N[C@@]1(C)CC[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001270591368 813829333 /nfs/dbraw/zinc/82/93/33/813829333.db2.gz YOHOBMRJLHZUCE-AWEZNQCLSA-N 0 2 293.371 0.947 20 30 CCEDLN C=C(C)CCC(=O)N[C@@]1(C)CC[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001270591368 813829337 /nfs/dbraw/zinc/82/93/37/813829337.db2.gz YOHOBMRJLHZUCE-AWEZNQCLSA-N 0 2 293.371 0.947 20 30 CCEDLN CC#CCN1CC(O)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001271288978 814367491 /nfs/dbraw/zinc/36/74/91/814367491.db2.gz CXONUDWTDLQIGC-MRVPVSSYSA-N 0 2 282.237 0.073 20 30 CCEDLN CC#CCN1CC(O)(CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001271288978 814367499 /nfs/dbraw/zinc/36/74/99/814367499.db2.gz CXONUDWTDLQIGC-MRVPVSSYSA-N 0 2 282.237 0.073 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)C(F)C(F)(F)F)CCO1 ZINC001273261131 821479839 /nfs/dbraw/zinc/47/98/39/821479839.db2.gz PUFCRRFEWSBXCJ-SFYZADRCSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)[C@H](F)C(F)(F)F)CCO1 ZINC001273261131 821479848 /nfs/dbraw/zinc/47/98/48/821479848.db2.gz PUFCRRFEWSBXCJ-SFYZADRCSA-N 0 2 283.225 0.227 20 30 CCEDLN C=CCCC(=O)N[C@@H]1CC[C@@H](C)[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895515 838266508 /nfs/dbraw/zinc/26/65/08/838266508.db2.gz JYPPDXWRFMAGNN-GHMZBOCLSA-N 0 2 293.371 0.946 20 30 CCEDLN C=CCCC(=O)N[C@@H]1CC[C@@H](C)[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895515 838266514 /nfs/dbraw/zinc/26/65/14/838266514.db2.gz JYPPDXWRFMAGNN-GHMZBOCLSA-N 0 2 293.371 0.946 20 30 CCEDLN N#Cc1cc(C(=O)Nc2[nH]c(=O)nc3nc[nH]c32)ccc1O ZINC001193515299 846102642 /nfs/dbraw/zinc/10/26/42/846102642.db2.gz MHWJTHRVGXUGLV-UHFFFAOYSA-N 0 2 296.246 0.888 20 30 CCEDLN C#Cc1ccc(NS(=O)(=O)CC(=O)OCC)cn1 ZINC001195941087 846643832 /nfs/dbraw/zinc/64/38/32/846643832.db2.gz CIDCCPJUYOWDOX-UHFFFAOYSA-N 0 2 268.294 0.368 20 30 CCEDLN Cn1cnc(NS(=O)(=O)C2CCOCC2)c1C#N ZINC001259909035 851567065 /nfs/dbraw/zinc/56/70/65/851567065.db2.gz RZCAHQRDGCYONP-UHFFFAOYSA-N 0 2 270.314 0.212 20 30 CCEDLN C=CC[C@H](NC(=O)NCC(C)(C)[NH+]1CCOCC1)C(=O)[O-] ZINC001119576535 856748857 /nfs/dbraw/zinc/74/88/57/856748857.db2.gz BFCAQSRHPAOMOA-NSHDSACASA-N 0 2 299.371 0.426 20 30 CCEDLN C=C(Cl)C[NH2+]C[C@@H](C)N(C)C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC001482269202 893719922 /nfs/dbraw/zinc/71/99/22/893719922.db2.gz LTAHVBFGFOEDHI-VXGBXAGGSA-N 0 2 289.807 0.506 20 30 CCEDLN CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](CC)[NH+](C)C ZINC001032474279 897620943 /nfs/dbraw/zinc/62/09/43/897620943.db2.gz SMYZVPUSWQBGIQ-MELADBBJSA-N 0 2 263.385 0.635 20 30 CCEDLN CC[C@H](C[C@@H](C)CO)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001364540462 898213109 /nfs/dbraw/zinc/21/31/09/898213109.db2.gz APNHSFHGHHUOSM-RKDXNWHRSA-N 0 2 280.328 0.154 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC(C)(C#N)CC2)c(C#N)c1=O ZINC001412883994 902328193 /nfs/dbraw/zinc/32/81/93/902328193.db2.gz XCCPSNGWVBVVPL-UHFFFAOYSA-N 0 2 273.296 0.075 20 30 CCEDLN C[C@@H]1CC[C@@H](CNc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001337145511 921199510 /nfs/dbraw/zinc/19/95/10/921199510.db2.gz NOAYWZLCZMQLLL-RKDXNWHRSA-N 0 2 262.313 0.793 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC(C)(C)CC2)c(C#N)c1=O ZINC001337767887 921291623 /nfs/dbraw/zinc/29/16/23/921291623.db2.gz AZQXRABHFDSFJL-UHFFFAOYSA-N 0 2 262.313 0.572 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ncccc2Cl)c1=O ZINC001307359522 908306933 /nfs/dbraw/zinc/30/69/33/908306933.db2.gz IKVNLJKAELRQMC-UHFFFAOYSA-N 0 2 262.656 0.505 20 30 CCEDLN C#CC[NH+](C)C[C@@H]1CCCCN1C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC001316802890 908777013 /nfs/dbraw/zinc/77/70/13/908777013.db2.gz HAPFKNHJXJCKMO-LSDHHAIUSA-N 0 2 293.411 0.263 20 30 CCEDLN N#CCN[C@@H](CNC(=O)C(F)C(F)(F)F)C1CC1 ZINC001317021382 908926469 /nfs/dbraw/zinc/92/64/69/908926469.db2.gz ZHPANZOPDABSSZ-JGVFFNPUSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCN[C@@H](CNC(=O)[C@@H](F)C(F)(F)F)C1CC1 ZINC001317021382 908926488 /nfs/dbraw/zinc/92/64/88/908926488.db2.gz ZHPANZOPDABSSZ-JGVFFNPUSA-N 0 2 267.226 0.895 20 30 CCEDLN CC(C)NC(=O)CCNC(O)=C1N=CC=CC1=O ZINC001318765481 909881602 /nfs/dbraw/zinc/88/16/02/909881602.db2.gz LRBVXEJVSWFLLW-VAWYXSNFSA-N 0 2 251.286 0.428 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC001339539456 921756023 /nfs/dbraw/zinc/75/60/23/921756023.db2.gz MJWJYNPMZKCCKM-ZJUUUORDSA-N 0 2 270.354 0.016 20 30 CCEDLN CO[C@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)[C@@H]1CCOC1 ZINC001344059367 923544660 /nfs/dbraw/zinc/54/46/60/923544660.db2.gz UFCFSVWUXGNQOJ-NRUUGDAUSA-N 0 2 291.307 0.363 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H](c2cccnc2)C2CC2)c(C#N)c1=O ZINC001413887390 925995861 /nfs/dbraw/zinc/99/58/61/925995861.db2.gz OVUYGPQDWJYKQI-LBPRGKRZSA-N 0 2 297.318 0.903 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1cncnc1 ZINC001357660777 926580192 /nfs/dbraw/zinc/58/01/92/926580192.db2.gz ALOQYOKHGOKBFM-NSHDSACASA-N 0 2 283.291 0.734 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[C@H]2SC(=N)NC2=O)s1 ZINC001362790987 928494112 /nfs/dbraw/zinc/49/41/12/928494112.db2.gz QGOCRIAMNMRCKY-MRVPVSSYSA-N 0 2 294.361 0.792 20 30 CCEDLN Cc1cccc(OCCn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001363186967 928956460 /nfs/dbraw/zinc/95/64/60/928956460.db2.gz VKEDGABHRRSUKY-UHFFFAOYSA-N 0 2 271.276 0.796 20 30 CCEDLN CC(C)n1ccc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)n1 ZINC001363728572 929525521 /nfs/dbraw/zinc/52/55/21/929525521.db2.gz FPEVLOLLKAPNGH-UHFFFAOYSA-N 0 2 288.311 0.335 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@]1(C)C(=O)[O-])C1CC1 ZINC001588544002 958986790 /nfs/dbraw/zinc/98/67/90/958986790.db2.gz XLBQLRIIIQQIRQ-UONOGXRCSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@]1(C)C(=O)[O-])C1CC1 ZINC001588544002 958986796 /nfs/dbraw/zinc/98/67/96/958986796.db2.gz XLBQLRIIIQQIRQ-UONOGXRCSA-N 0 2 279.340 0.734 20 30 CCEDLN Cc1cc(C#N)ccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000166108168 959301424 /nfs/dbraw/zinc/30/14/24/959301424.db2.gz GULUNBPVRIEPFA-CYBMUJFWSA-N 0 2 287.319 0.642 20 30 CCEDLN Cc1cc(C#N)ccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000166108168 959301434 /nfs/dbraw/zinc/30/14/34/959301434.db2.gz GULUNBPVRIEPFA-CYBMUJFWSA-N 0 2 287.319 0.642 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCNC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC001573338612 962877310 /nfs/dbraw/zinc/87/73/10/962877310.db2.gz FDQMNRNJHNAXEV-RKDXNWHRSA-N 0 2 260.721 0.508 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCNC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC001573338612 962877315 /nfs/dbraw/zinc/87/73/15/962877315.db2.gz FDQMNRNJHNAXEV-RKDXNWHRSA-N 0 2 260.721 0.508 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@H](NC(=O)CNC(=O)[O-])C1 ZINC001573339995 962898526 /nfs/dbraw/zinc/89/85/26/962898526.db2.gz ZKXZBQDDKWYGQI-QMMMGPOBSA-N 0 2 261.709 0.197 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@H](NC(=O)CNC(=O)[O-])C1 ZINC001573339995 962898541 /nfs/dbraw/zinc/89/85/41/962898541.db2.gz ZKXZBQDDKWYGQI-QMMMGPOBSA-N 0 2 261.709 0.197 20 30 CCEDLN C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC(C#N)(C(=O)[O-])CC1 ZINC001592905995 979840850 /nfs/dbraw/zinc/84/08/50/979840850.db2.gz AOZGWGPUVISWIC-JTQLQIEISA-N 0 2 290.323 0.805 20 30 CCEDLN C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC(C#N)(C(=O)[O-])CC1 ZINC001592905995 979840855 /nfs/dbraw/zinc/84/08/55/979840855.db2.gz AOZGWGPUVISWIC-JTQLQIEISA-N 0 2 290.323 0.805 20 30 CCEDLN C#CCC(CC#C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588389833 983388777 /nfs/dbraw/zinc/38/87/77/983388777.db2.gz BTKWISWEAZYAPI-LBPRGKRZSA-N 0 2 273.292 0.184 20 30 CCEDLN C#CCC(CC#C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588389833 983388785 /nfs/dbraw/zinc/38/87/85/983388785.db2.gz BTKWISWEAZYAPI-LBPRGKRZSA-N 0 2 273.292 0.184 20 30 CCEDLN C#CC[N@@H+](CC(=O)N[C@H](C(=O)[O-])C(C)C)C1CSC1 ZINC001588466105 983498348 /nfs/dbraw/zinc/49/83/48/983498348.db2.gz VINJUTHCCFZDDA-LBPRGKRZSA-N 0 2 284.381 0.262 20 30 CCEDLN C#CC[N@H+](CC(=O)N[C@H](C(=O)[O-])C(C)C)C1CSC1 ZINC001588466105 983498352 /nfs/dbraw/zinc/49/83/52/983498352.db2.gz VINJUTHCCFZDDA-LBPRGKRZSA-N 0 2 284.381 0.262 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825190 984299206 /nfs/dbraw/zinc/29/92/06/984299206.db2.gz FZIHAWINYGUJAZ-AVGNSLFASA-N 0 2 296.367 0.749 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825190 984299209 /nfs/dbraw/zinc/29/92/09/984299209.db2.gz FZIHAWINYGUJAZ-AVGNSLFASA-N 0 2 296.367 0.749 20 30 CCEDLN C[C@H]1C[NH+](Cc2cnc(C(=O)[O-])cn2)C[C@H](C)N1CC#N ZINC001594548046 986234082 /nfs/dbraw/zinc/23/40/82/986234082.db2.gz PSOJQIACDLJVCF-QWRGUYRKSA-N 0 2 289.339 0.593 20 30 CCEDLN CC1(C)CNC(=O)[C@H]1[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001593949810 997018929 /nfs/dbraw/zinc/01/89/29/997018929.db2.gz ZDXGLKBWMPYNDW-NWDGAFQWSA-N 0 2 287.319 0.798 20 30 CCEDLN C[C@H]1[C@@H](C(=O)[O-])CC[N@@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168705 998650982 /nfs/dbraw/zinc/65/09/82/998650982.db2.gz XKAWCENJTDMKKO-IUCAKERBSA-N 0 2 295.368 0.770 20 30 CCEDLN C[C@H]1[C@@H](C(=O)[O-])CC[N@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168705 998650984 /nfs/dbraw/zinc/65/09/84/998650984.db2.gz XKAWCENJTDMKKO-IUCAKERBSA-N 0 2 295.368 0.770 20 30 CCEDLN COC1CC(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)C1 ZINC000600825202 362072014 /nfs/dbraw/zinc/07/20/14/362072014.db2.gz LOUWBIJWROIKEO-UHFFFAOYSA-N 0 2 260.297 0.944 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn(C3CC3)nn2)c1C#N ZINC000600827583 362074917 /nfs/dbraw/zinc/07/49/17/362074917.db2.gz WTJVHOISNDXKBZ-UHFFFAOYSA-N 0 2 257.257 0.190 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CCCN1CC(F)(F)F ZINC000601638402 362336098 /nfs/dbraw/zinc/33/60/98/362336098.db2.gz HIYWXHFQHOTNDP-MRVPVSSYSA-N 0 2 287.245 0.668 20 30 CCEDLN N#Cc1cc(F)cc(NC(=O)[C@@H]2CCS(=O)(=O)N2)c1 ZINC000601712938 362360991 /nfs/dbraw/zinc/36/09/91/362360991.db2.gz NDYKYDYGUDFZHR-JTQLQIEISA-N 0 2 283.284 0.328 20 30 CCEDLN N#Cc1ncn(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)n1 ZINC000342985397 137108072 /nfs/dbraw/zinc/10/80/72/137108072.db2.gz VPBYALDZBPVREG-UHFFFAOYSA-N 0 2 288.223 0.402 20 30 CCEDLN N#Cc1cccc(F)c1CC(=O)N=c1ccc(=O)[nH][nH]1 ZINC000343725460 137152796 /nfs/dbraw/zinc/15/27/96/137152796.db2.gz ZZSVEZBRADCIJE-UHFFFAOYSA-N 0 2 272.239 0.796 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)[nH]c1C#N ZINC000047475592 348378037 /nfs/dbraw/zinc/37/80/37/348378037.db2.gz FEGSFIFYUAIDJF-UHFFFAOYSA-N 0 2 293.246 0.575 20 30 CCEDLN C#C[C@H](C)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277250467 353232593 /nfs/dbraw/zinc/23/25/93/353232593.db2.gz DWGFIGLRQGOOTM-LURJTMIESA-N 0 2 250.220 0.581 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc3n(n2)CCCO3)c1C#N ZINC000557822030 291045358 /nfs/dbraw/zinc/04/53/58/291045358.db2.gz XFEZYJNJICWUSI-UHFFFAOYSA-N 0 2 272.268 0.243 20 30 CCEDLN Cn1cc(NS(=O)(=O)c2cncc(C#N)c2)cn1 ZINC000336790311 355162438 /nfs/dbraw/zinc/16/24/38/355162438.db2.gz KZJSDXVWCTYIPV-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)N1C(=O)[C@H](C)C#N ZINC000338262957 355311429 /nfs/dbraw/zinc/31/14/29/355311429.db2.gz XVEOBWPYIMKCDV-VWYCJHECSA-N 0 2 296.323 0.632 20 30 CCEDLN CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)N1C(=O)C(C)C#N ZINC000338262957 355311433 /nfs/dbraw/zinc/31/14/33/355311433.db2.gz XVEOBWPYIMKCDV-VWYCJHECSA-N 0 2 296.323 0.632 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2C[C@H]2C(F)F)[nH]c1C#N ZINC000338368066 355333194 /nfs/dbraw/zinc/33/31/94/355333194.db2.gz UOSYTHHOKSYYKY-RFZPGFLSSA-N 0 2 251.196 0.993 20 30 CCEDLN N#Cc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1F ZINC000353646899 356265787 /nfs/dbraw/zinc/26/57/87/356265787.db2.gz JWMVXQIMWHGCEK-UHFFFAOYSA-N 0 2 261.216 0.451 20 30 CCEDLN N#CC[C@@H](CC(=O)N=c1cc(C(N)=O)[nH][nH]1)c1ccccc1 ZINC000619440365 366252511 /nfs/dbraw/zinc/25/25/11/366252511.db2.gz YKBZIOQPOXIBMG-NSHDSACASA-N 0 2 297.318 0.957 20 30 CCEDLN N#Cc1ccnc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000329059176 202173525 /nfs/dbraw/zinc/17/35/25/202173525.db2.gz JBROOCSVWCTJKD-JTQLQIEISA-N 0 2 298.306 0.797 20 30 CCEDLN Cc1cc(=NC(=O)NC2CCN(CC#N)CC2)[nH]nc1C ZINC000610713500 363601457 /nfs/dbraw/zinc/60/14/57/363601457.db2.gz SCUYNNWHTXKSQF-UHFFFAOYSA-N 0 2 288.355 0.625 20 30 CCEDLN CCO[C@H]1C[C@@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000588767374 359336001 /nfs/dbraw/zinc/33/60/01/359336001.db2.gz YRBUAGGBKLZKFD-WPRPVWTQSA-N 0 2 260.297 0.944 20 30 CCEDLN COC1CCN(S(=O)(=O)Nc2nn(C)cc2C#N)CC1 ZINC000594704966 360363175 /nfs/dbraw/zinc/36/31/75/360363175.db2.gz JCWLGDAVVRPNDW-UHFFFAOYSA-N 0 2 299.356 0.059 20 30 CCEDLN C[C@H](CC#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000597598923 361155939 /nfs/dbraw/zinc/15/59/39/361155939.db2.gz AULZSTOVOPBKDF-MRVPVSSYSA-N 0 2 263.301 0.766 20 30 CCEDLN C=CC[C@@H]1CCN(C(=O)N=c2ccc(C(=O)NC)n[nH]2)C1 ZINC000640328597 376323730 /nfs/dbraw/zinc/32/37/30/376323730.db2.gz NIRSZNNUNBWCNK-SNVBAGLBSA-N 0 2 289.339 0.688 20 30 CCEDLN C=CCCn1cc(C[NH2+]C(COC)COC)nn1 ZINC000657483572 413002260 /nfs/dbraw/zinc/00/22/60/413002260.db2.gz SGPSTHBYIXFVML-UHFFFAOYSA-N 0 2 254.334 0.605 20 30 CCEDLN C=CCN(CCOC)C(=O)C(=O)Nc1cncc(C)c1 ZINC000190733711 388997766 /nfs/dbraw/zinc/99/77/66/388997766.db2.gz NYYOIXIMLJMPOJ-UHFFFAOYSA-N 0 2 277.324 0.990 20 30 CCEDLN CC[C@H](C#N)S(=O)(=O)Nc1cccnc1-n1cncn1 ZINC000360205110 389193681 /nfs/dbraw/zinc/19/36/81/389193681.db2.gz RBAUGKQYHVESLY-SECBINFHSA-N 0 2 292.324 0.706 20 30 CCEDLN C=CCN(Cc1ccccc1)C(=O)c1nc(=O)[nH][nH]1 ZINC000156071489 389323687 /nfs/dbraw/zinc/32/36/87/389323687.db2.gz WIUQRUSTUAHSRK-UHFFFAOYSA-N 0 2 258.281 0.926 20 30 CCEDLN CC(C)(C)C(=O)NS(=O)(=O)c1cncc(C#N)c1 ZINC000408490121 389368058 /nfs/dbraw/zinc/36/80/58/389368058.db2.gz YVBMJSIVIKNQIY-UHFFFAOYSA-N 0 2 267.310 0.804 20 30 CCEDLN CC[C@@H](CS(=O)(=O)Nc1c(C#N)cnn1CC)OC ZINC000421251004 389356182 /nfs/dbraw/zinc/35/61/82/389356182.db2.gz ORGPLWXAKIHLJA-JTQLQIEISA-N 0 2 286.357 0.941 20 30 CCEDLN N#CCCn1ccc(NS(=O)(=O)C[C@@H]2CCCO2)n1 ZINC000172370091 389487642 /nfs/dbraw/zinc/48/76/42/389487642.db2.gz SVPVNSVRFJYMGM-JTQLQIEISA-N 0 2 284.341 0.717 20 30 CCEDLN C=C(C)CNC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000427084952 389679858 /nfs/dbraw/zinc/67/98/58/389679858.db2.gz BNEQOBRXLXJRHG-UHFFFAOYSA-N 0 2 265.317 0.086 20 30 CCEDLN COC[C@](C)([NH2+]Cc1nc(C#N)cs1)C(=O)[O-] ZINC000417563107 389831041 /nfs/dbraw/zinc/83/10/41/389831041.db2.gz CWVAQXVJFIIGMP-JTQLQIEISA-N 0 2 255.299 0.594 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3ccccn3c2=O)c1C#N ZINC000431699579 389864533 /nfs/dbraw/zinc/86/45/33/389864533.db2.gz RJDOEKUMNUBTMD-UHFFFAOYSA-N 0 2 294.274 0.272 20 30 CCEDLN C=C[C@](C)(O)CC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000572883483 390809869 /nfs/dbraw/zinc/80/98/69/390809869.db2.gz MKXFOFZXIBNOAM-ZDUSSCGKSA-N 0 2 280.328 0.543 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn(-c3ccccc3)nn2)c1C#N ZINC000357238939 144072027 /nfs/dbraw/zinc/07/20/27/144072027.db2.gz GQXOXKVKQPZWOO-UHFFFAOYSA-N 0 2 293.290 0.845 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccnc(-n3cccn3)c2)c1C#N ZINC000357240968 144072824 /nfs/dbraw/zinc/07/28/24/144072824.db2.gz JFDDZDIALUCZHF-UHFFFAOYSA-N 0 2 293.290 0.845 20 30 CCEDLN CC[C@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)C(=O)OC ZINC000282934596 287512179 /nfs/dbraw/zinc/51/21/79/287512179.db2.gz MCUNYPCJEYBNTR-ZCFIWIBFSA-N 0 2 261.241 0.291 20 30 CCEDLN O=C(NCc1n[nH]c(=O)[nH]1)C1(N2CCOCC2)CCC1 ZINC000329310712 545021654 /nfs/dbraw/zinc/02/16/54/545021654.db2.gz CKJABTTXJPXGLY-UHFFFAOYSA-N 0 2 281.316 0.222 20 30 CCEDLN NC(=O)[C@@H]1CC[C@H](C/N=C/c2cc([N+](=O)[O-])ccc2O)O1 ZINC000159839070 261195274 /nfs/dbraw/zinc/19/52/74/261195274.db2.gz PASGJSFKHHUFQA-HIISMJTJSA-N 0 2 293.279 0.752 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+]2CCCC23CCC3)CC1 ZINC000491287355 261399111 /nfs/dbraw/zinc/39/91/11/261399111.db2.gz LXIGXNPARUEXRE-UHFFFAOYSA-N 0 2 275.396 0.782 20 30 CCEDLN COC[C@H](O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000282608043 263077840 /nfs/dbraw/zinc/07/78/40/263077840.db2.gz GZZVBABVVQNASV-STCRIKGOSA-N 0 2 254.242 0.727 20 30 CCEDLN C=CCC[C@H](CO)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000456773992 264334444 /nfs/dbraw/zinc/33/44/44/264334444.db2.gz ZHPSNVWPJZMVCE-SECBINFHSA-N 0 2 290.323 0.731 20 30 CCEDLN C=CCCn1cc(C(=O)NCCCc2n[nH]c(=O)[nH]2)nn1 ZINC000425192435 329636955 /nfs/dbraw/zinc/63/69/55/329636955.db2.gz IPBPEXKLIMGUKV-UHFFFAOYSA-N 0 2 291.315 0.041 20 30 CCEDLN N#CCCn1ccc(NS(=O)(=O)CCOCC2CC2)n1 ZINC000424058433 330218502 /nfs/dbraw/zinc/21/85/02/330218502.db2.gz DIPLDTCIBXWBKL-UHFFFAOYSA-N 0 2 298.368 0.965 20 30 CCEDLN N#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436967414 330690136 /nfs/dbraw/zinc/69/01/36/330690136.db2.gz SMIZEJGRTRSALA-UHFFFAOYSA-N 0 2 260.209 0.790 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1NS(=O)(=O)NCC(F)(F)F ZINC000451863450 331045228 /nfs/dbraw/zinc/04/52/28/331045228.db2.gz QTCAXTKQBLAYJL-RQJHMYQMSA-N 0 2 274.264 0.316 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000491370893 332198550 /nfs/dbraw/zinc/19/85/50/332198550.db2.gz BQDOOMHKOCGGNI-SNVBAGLBSA-N 0 2 277.328 0.321 20 30 CCEDLN C#C[C@H](CC)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000491428436 332209942 /nfs/dbraw/zinc/20/99/42/332209942.db2.gz PAECWULWEKJSPA-MRVPVSSYSA-N 0 2 286.291 0.886 20 30 CCEDLN C#C[C@H](CCC)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000491805531 332359149 /nfs/dbraw/zinc/35/91/49/332359149.db2.gz OIOCCYYWUHTACV-SSDOTTSWSA-N 0 2 254.315 0.521 20 30 CCEDLN CC(C)C[C@@H](C(N)=O)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000412345835 528234851 /nfs/dbraw/zinc/23/48/51/528234851.db2.gz ZLEPSZHEEIWTHE-VIFPVBQESA-N 0 2 289.339 0.667 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000739087449 581175009 /nfs/dbraw/zinc/17/50/09/581175009.db2.gz LYLWZEWLEFNDMI-UHFFFAOYSA-N 0 2 284.275 0.923 20 30 CCEDLN N#Cc1ccsc1C(=O)NN1CCCNC1=O ZINC000779373115 581182837 /nfs/dbraw/zinc/18/28/37/581182837.db2.gz PFUBPZZEWSLGAQ-UHFFFAOYSA-N 0 2 250.283 0.680 20 30 CCEDLN N#Cc1nc(NC(=O)C2CCC(O)CC2)[nH]c1C#N ZINC000792635043 581267085 /nfs/dbraw/zinc/26/70/85/581267085.db2.gz SOTQRKRDDGRAGH-UHFFFAOYSA-N 0 2 259.269 0.643 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H](NC(=O)[O-])[C@H](C)CC)CC1 ZINC000738460734 581333419 /nfs/dbraw/zinc/33/34/19/581333419.db2.gz NGUCNAFAJKVFPA-NEPJUHHUSA-N 0 2 281.356 0.446 20 30 CCEDLN C=CCNC(=O)NC(=O)C[NH+]1C[C@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494332 581361705 /nfs/dbraw/zinc/36/17/05/581361705.db2.gz AMZLAOOXHHZEIH-UWVGGRQHSA-N 0 2 298.343 0.071 20 30 CCEDLN COCc1cc(C=NNc2nnc(C)c(=O)[nH]2)no1 ZINC000794871936 581390009 /nfs/dbraw/zinc/39/00/09/581390009.db2.gz QDLANDJXRFKAPG-UHFFFAOYSA-N 0 2 264.245 0.466 20 30 CCEDLN N#Cc1ccc(C[C@@H](C#N)C(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000795822586 581423902 /nfs/dbraw/zinc/42/39/02/581423902.db2.gz DZFCUJGQXPJIRX-NSHDSACASA-N 0 2 297.274 0.808 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000739402170 581546863 /nfs/dbraw/zinc/54/68/63/581546863.db2.gz CTZFYHYDYBIFNJ-NEPJUHHUSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000739402170 581546867 /nfs/dbraw/zinc/54/68/67/581546867.db2.gz CTZFYHYDYBIFNJ-NEPJUHHUSA-N 0 2 296.371 0.679 20 30 CCEDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)C(=O)C1(C#N)CCC1 ZINC000739681561 581592767 /nfs/dbraw/zinc/59/27/67/581592767.db2.gz HIJRLPAMZWZGDH-UHFFFAOYSA-N 0 2 294.355 0.434 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H](NC(=O)[O-])C(C)C)CC1 ZINC000736080001 581688233 /nfs/dbraw/zinc/68/82/33/581688233.db2.gz QMXISPFMSUQBEA-LLVKDONJSA-N 0 2 267.329 0.056 20 30 CCEDLN COC[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(N)=O ZINC000759035844 581700102 /nfs/dbraw/zinc/70/01/02/581700102.db2.gz LTQSTOHFHGUNNE-SRCKSBHPSA-N 0 2 267.241 0.220 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738620680 581701054 /nfs/dbraw/zinc/70/10/54/581701054.db2.gz WFGPWWRGCPJSMF-GYSYKLTISA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738620680 581701057 /nfs/dbraw/zinc/70/10/57/581701057.db2.gz WFGPWWRGCPJSMF-GYSYKLTISA-N 0 2 296.371 0.771 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCc3n[nH]cc3C2)[nH]c1C#N ZINC000757845247 581711887 /nfs/dbraw/zinc/71/18/87/581711887.db2.gz UZRBVLIZJVKIFP-SSDOTTSWSA-N 0 2 281.279 0.620 20 30 CCEDLN C=C(Cl)COC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730656024 581725864 /nfs/dbraw/zinc/72/58/64/581725864.db2.gz AEXAPPKDTSXYNQ-UHFFFAOYSA-N 0 2 268.660 0.367 20 30 CCEDLN CSc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 ZINC000758869311 581772894 /nfs/dbraw/zinc/77/28/94/581772894.db2.gz PEYUEUNBWNOOMH-UHFFFAOYSA-N 0 2 278.293 0.542 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742548897 581784717 /nfs/dbraw/zinc/78/47/17/581784717.db2.gz QZBPEHWNNMXRHK-JGVFFNPUSA-N 0 2 268.342 0.551 20 30 CCEDLN N#C[C@]1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCSC1 ZINC000742604837 581787281 /nfs/dbraw/zinc/78/72/81/581787281.db2.gz NTTRJNRWJGBWOL-QUBYGPBYSA-N 0 2 284.366 0.058 20 30 CCEDLN Cc1ccnc2[nH]c([C@H](C#N)C(=O)[C@H]3CCN(C)C3=O)nc21 ZINC000774105420 581959725 /nfs/dbraw/zinc/95/97/25/581959725.db2.gz MQKWTDUTAUUACA-NXEZZACHSA-N 0 2 297.318 0.921 20 30 CCEDLN CN1CC[C@H]([N@H+](C)[C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515629 581970679 /nfs/dbraw/zinc/97/06/79/581970679.db2.gz YWSXXDKFXUXZMB-QWHCGFSZSA-N 0 2 287.319 0.846 20 30 CCEDLN CN1CC[C@H]([N@@H+](C)[C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515629 581970683 /nfs/dbraw/zinc/97/06/83/581970683.db2.gz YWSXXDKFXUXZMB-QWHCGFSZSA-N 0 2 287.319 0.846 20 30 CCEDLN COc1ccc([C@@H]([NH2+]CC(=O)NCC#N)C(=O)[O-])cc1 ZINC000737967893 582010467 /nfs/dbraw/zinc/01/04/67/582010467.db2.gz AFDKCHIBJXUBJA-GFCCVEGCSA-N 0 2 277.280 0.050 20 30 CCEDLN CC(=NN[C@H](C)CO)c1ccc(O)c([N+](=O)[O-])c1 ZINC000749622219 582015838 /nfs/dbraw/zinc/01/58/38/582015838.db2.gz ROMNDPOEGSCIOB-SSDOTTSWSA-N 0 2 253.258 0.995 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000738490311 582055227 /nfs/dbraw/zinc/05/52/27/582055227.db2.gz QPBGGEVRIIYLAB-GFCCVEGCSA-N 0 2 281.356 0.871 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000738490311 582055228 /nfs/dbraw/zinc/05/52/28/582055228.db2.gz QPBGGEVRIIYLAB-GFCCVEGCSA-N 0 2 281.356 0.871 20 30 CCEDLN CC(C)(C(=O)NCCCCC#N)[NH+]1CCN(C(=O)[O-])CC1 ZINC000738659894 582069397 /nfs/dbraw/zinc/06/93/97/582069397.db2.gz TYSVIGIAJJCAFF-UHFFFAOYSA-N 0 2 296.371 0.871 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000819835521 598226011 /nfs/dbraw/zinc/22/60/11/598226011.db2.gz WBLFJKXBWUHSNQ-TVQRCGJNSA-N 0 2 276.296 0.319 20 30 CCEDLN C#C[C@@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(C)C ZINC000799047358 613092684 /nfs/dbraw/zinc/09/26/84/613092684.db2.gz VNYLUKKTTIDMCZ-SFYZADRCSA-N 0 2 253.327 0.317 20 30 CCEDLN C#CCCCNC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000920742877 612981431 /nfs/dbraw/zinc/98/14/31/612981431.db2.gz AOXGGDAWBPWUFY-JTQLQIEISA-N 0 2 277.328 0.813 20 30 CCEDLN C#CCO[C@H](C)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000843873988 612999449 /nfs/dbraw/zinc/99/94/49/612999449.db2.gz XTKZVFRCYPKQLV-SECBINFHSA-N 0 2 278.312 0.255 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825642294 613292939 /nfs/dbraw/zinc/29/29/39/613292939.db2.gz MXWWEXVKUITTEM-ZDUSSCGKSA-N 0 2 272.320 0.910 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825642294 613292942 /nfs/dbraw/zinc/29/29/42/613292942.db2.gz MXWWEXVKUITTEM-ZDUSSCGKSA-N 0 2 272.320 0.910 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)NCCCn1cc[nH+]c1)C(=O)[O-] ZINC000908736729 613355833 /nfs/dbraw/zinc/35/58/33/613355833.db2.gz CKPJSYWNWIQQNF-LLVKDONJSA-N 0 2 280.328 0.992 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910286004 613356048 /nfs/dbraw/zinc/35/60/48/613356048.db2.gz DUULVOUEDYRFIU-GHMZBOCLSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CC(C)(C)CNC(=O)C[C@H]1SC(=N)NC1=O ZINC000836828882 613447887 /nfs/dbraw/zinc/44/78/87/613447887.db2.gz QBLLCZZMBQDADQ-SSDOTTSWSA-N 0 2 255.343 0.871 20 30 CCEDLN C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=C)Cl)CC1 ZINC000901059962 613451646 /nfs/dbraw/zinc/45/16/46/613451646.db2.gz UYOKSRJUMPMVQH-MRVPVSSYSA-N 0 2 278.761 0.621 20 30 CCEDLN CC#CCCNC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000922039548 613521823 /nfs/dbraw/zinc/52/18/23/613521823.db2.gz PUFYGPZLMBHDGE-JTQLQIEISA-N 0 2 277.328 0.813 20 30 CCEDLN C=CCONC(=O)Cc1cc(=O)n(CC(C)C)[nH]1 ZINC000821892230 613883190 /nfs/dbraw/zinc/88/31/90/613883190.db2.gz ZIGWYZFZICRIQO-UHFFFAOYSA-N 0 2 253.302 0.609 20 30 CCEDLN CN(C(=O)C[C@@H]1SC(=N)NC1=O)[C@@H]1CCC[C@H]1C#N ZINC000870675044 615821945 /nfs/dbraw/zinc/82/19/45/615821945.db2.gz VQQNBHPDGYBHRI-YIZRAAEISA-N 0 2 280.353 0.694 20 30 CCEDLN CCn1c(=O)c2ccc(C(=O)NO)cc2[nH]c1=S ZINC000843046549 615925134 /nfs/dbraw/zinc/92/51/34/615925134.db2.gz YYSUFYMIEGMKAM-UHFFFAOYSA-N 0 2 265.294 0.824 20 30 CCEDLN COC[C@@H](O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000801645849 616905169 /nfs/dbraw/zinc/90/51/69/616905169.db2.gz GZZVBABVVQNASV-YIVIPITNSA-N 0 2 254.242 0.727 20 30 CCEDLN COC[C@H](C#N)OC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000857067794 617046758 /nfs/dbraw/zinc/04/67/58/617046758.db2.gz RHRMDGSHZQJTSG-LURJTMIESA-N 0 2 282.218 0.525 20 30 CCEDLN C[C@@]1(C#N)CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000856196263 625489840 /nfs/dbraw/zinc/48/98/40/625489840.db2.gz HNUZEKPZCMIPNN-HQJQHLMTSA-N 0 2 266.326 0.305 20 30 CCEDLN CCC[C@H](C#N)NS(=O)(=O)N=S1(=O)CCCC1 ZINC000906062285 634954852 /nfs/dbraw/zinc/95/48/52/634954852.db2.gz XWCUMZLXWYVXSS-SECBINFHSA-N 0 2 279.387 0.775 20 30 CCEDLN N#CC1CCC(CNC(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000799734904 640593492 /nfs/dbraw/zinc/59/34/92/640593492.db2.gz FROHMCOWLCOBIU-RTBKNWGFSA-N 0 2 294.380 0.989 20 30 CCEDLN Cc1cnc(NS(=O)(=O)c2cncc(C#N)c2)nc1 ZINC000811825849 640988900 /nfs/dbraw/zinc/98/89/00/640988900.db2.gz SDURQEBYTYGQBM-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN N#C[C@H](C(=O)Cn1nc2n(c1=O)CCCC2)c1ccccn1 ZINC000845442146 643316097 /nfs/dbraw/zinc/31/60/97/643316097.db2.gz WDZSMFGZSSAAQA-NSHDSACASA-N 0 2 297.318 0.653 20 30 CCEDLN C[C@@H](CC(=O)[N-]S(=O)(=O)CCC#N)n1cc[nH+]c1 ZINC000845560145 643329004 /nfs/dbraw/zinc/32/90/04/643329004.db2.gz KFYJMXFLRIMIJH-VIFPVBQESA-N 0 2 270.314 0.194 20 30 CCEDLN N#CC(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1nc2ccccc2[nH]1 ZINC000860450756 644802549 /nfs/dbraw/zinc/80/25/49/644802549.db2.gz ZNDJJQGXZVUUNG-FXAINCCUSA-N 0 2 298.302 0.772 20 30 CCEDLN N#C[C@H](C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1nc2ccccc2[nH]1 ZINC000860450756 644802554 /nfs/dbraw/zinc/80/25/54/644802554.db2.gz ZNDJJQGXZVUUNG-FXAINCCUSA-N 0 2 298.302 0.772 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2cncc(C#N)n2)C1 ZINC000866283708 645512770 /nfs/dbraw/zinc/51/27/70/645512770.db2.gz ZVISDBJEDRNEPD-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN N#Cc1ccc(C[N@H+]2CCN3C(=O)COC[C@H]3C2)c(O)c1 ZINC001233386718 806051641 /nfs/dbraw/zinc/05/16/41/806051641.db2.gz GEUTVFQPUYVPJD-CYBMUJFWSA-N 0 2 287.319 0.307 20 30 CCEDLN C=C1O[C@H](C)C(=O)C1Oc1c(C(=O)OC)nc(C)[nH]c1=O ZINC001234564804 806273849 /nfs/dbraw/zinc/27/38/49/806273849.db2.gz QKJLSFUOWBFWJP-RXMQYKEDSA-N 0 2 294.263 0.875 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@H]2CCC=CO2)c(C#N)c1=O ZINC001120839292 798947244 /nfs/dbraw/zinc/94/72/44/798947244.db2.gz QHWAOBLNDCBXRJ-QMMMGPOBSA-N 0 2 262.269 0.050 20 30 CCEDLN C[C@@H]1[C@@H](C)[C@H](C)CN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120857061 798950586 /nfs/dbraw/zinc/95/05/86/798950586.db2.gz PIVHUNWZDAFFIS-HRDYMLBCSA-N 0 2 262.313 0.426 20 30 CCEDLN Cc1nc(C(=O)NCCc2n[nH]c(=S)o2)ccc1C#N ZINC001138520028 799737487 /nfs/dbraw/zinc/73/74/87/799737487.db2.gz VCQMPKWHLPXPTP-UHFFFAOYSA-N 0 2 289.320 0.906 20 30 CCEDLN N#Cc1ccc(C(=O)N2CC[C@@H](c3nn[nH]n3)C2)[nH]1 ZINC001153002288 800580007 /nfs/dbraw/zinc/58/00/07/800580007.db2.gz SMJLMQBVCNHRQX-SSDOTTSWSA-N 0 2 257.257 0.029 20 30 CCEDLN CC[C@](C)(C#N)C(=O)NCCc1n[nH]c(=S)o1 ZINC001154907520 800866237 /nfs/dbraw/zinc/86/62/37/800866237.db2.gz RWVBNFVIMSWCMU-SNVBAGLBSA-N 0 2 254.315 0.957 20 30 CCEDLN C#C[C@H](CO)NC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC001159762170 801865084 /nfs/dbraw/zinc/86/50/84/801865084.db2.gz MBBDBIVMNGGMSG-SNVBAGLBSA-N 0 2 289.266 0.441 20 30 CCEDLN N#Cc1cnn2c1ncc(C#N)c2NS(=O)(=O)C1CC1 ZINC001259270619 808742713 /nfs/dbraw/zinc/74/27/13/808742713.db2.gz BOAYOHHOPKTABL-UHFFFAOYSA-N 0 2 288.292 0.377 20 30 CCEDLN COC(=O)[C@@H]1C[C@@H](Oc2[nH]c(=O)cc(C)c2C#N)CN1C ZINC001226223617 805207478 /nfs/dbraw/zinc/20/74/78/805207478.db2.gz SPJMNEFNBHCDGB-KOLCDFICSA-N 0 2 291.307 0.592 20 30 CCEDLN C#CCCCC(=O)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001227084636 805321884 /nfs/dbraw/zinc/32/18/84/805321884.db2.gz BQMSAXMAZLWMMW-UHFFFAOYSA-N 0 2 291.355 0.394 20 30 CCEDLN C=C[C@@H](Oc1[nH]c(=O)nc2ncsc21)C(=O)OC ZINC001227609100 805368968 /nfs/dbraw/zinc/36/89/68/805368968.db2.gz FONREPDTRPFCOM-RXMQYKEDSA-N 0 2 267.266 0.898 20 30 CCEDLN CC[C@@H](C#CC(=O)OC)Oc1[nH]c(=O)nc2ncn(C)c21 ZINC001228675412 805468056 /nfs/dbraw/zinc/46/80/56/805468056.db2.gz UBYTWKBVRNLKPS-QMMMGPOBSA-N 0 2 290.279 0.403 20 30 CCEDLN CC1=C(Oc2nc(=O)[nH]c3ncn(C)c32)C(=O)[C@@H](C)O1 ZINC001228676544 805468082 /nfs/dbraw/zinc/46/80/82/805468082.db2.gz JHORMRGMMPJRDA-RXMQYKEDSA-N 0 2 276.252 0.667 20 30 CCEDLN C=C1O[C@H](C)C(=O)C1Oc1[nH]c(=O)nc2ncn(C)c21 ZINC001228676544 805468086 /nfs/dbraw/zinc/46/80/86/805468086.db2.gz JHORMRGMMPJRDA-RXMQYKEDSA-N 0 2 276.252 0.667 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cccc(F)c1 ZINC001255683045 808422738 /nfs/dbraw/zinc/42/27/38/808422738.db2.gz HEPUVQCXYPWJEY-JTQLQIEISA-N 0 2 286.284 0.559 20 30 CCEDLN C=C(C)C[NH+]1C[C@@H](NC(=O)[C@@H]2CCCC[N@@H+]2C)[C@@H](O)C1 ZINC001083571514 815478530 /nfs/dbraw/zinc/47/85/30/815478530.db2.gz AIWCXEUTKOFZPN-RDBSUJKOSA-N 0 2 281.400 0.208 20 30 CCEDLN Cn1cc(-c2[nH]ncc2C(=O)NC[C@@H]2CCN2CC#N)cn1 ZINC001038904159 812328886 /nfs/dbraw/zinc/32/88/86/812328886.db2.gz HQDJANHQKNMMFI-NSHDSACASA-N 0 2 299.338 0.138 20 30 CCEDLN C#CC[NH+]1C[C@@H](C)[C@H](NC(=O)[C@@H]2C[N@@H+](C(C)C)CCO2)C1 ZINC001080324876 820548867 /nfs/dbraw/zinc/54/88/67/820548867.db2.gz HSZKSLIDPPZQND-KFWWJZLASA-N 0 2 293.411 0.165 20 30 CCEDLN C=C[C@H]1CCCC[N@H+]1Cc1cn(CC(=O)[O-])nn1 ZINC001119607258 821392460 /nfs/dbraw/zinc/39/24/60/821392460.db2.gz VPXNPFPBUNYSFZ-NSHDSACASA-N 0 2 250.302 0.903 20 30 CCEDLN C=C[C@H]1CCCC[N@@H+]1Cc1cn(CC(=O)[O-])nn1 ZINC001119607258 821392469 /nfs/dbraw/zinc/39/24/69/821392469.db2.gz VPXNPFPBUNYSFZ-NSHDSACASA-N 0 2 250.302 0.903 20 30 CCEDLN N#C[C@@H](Cc1ccc(O)cc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001183613388 844056870 /nfs/dbraw/zinc/05/68/70/844056870.db2.gz NKYLCGUGTVQHER-SECBINFHSA-N 0 2 287.279 0.215 20 30 CCEDLN C=CCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1n[nH]c(=O)[n-]1 ZINC001110378689 844533510 /nfs/dbraw/zinc/53/35/10/844533510.db2.gz BUUPNZFPOUEIOF-MXWKQRLJSA-N 0 2 291.355 0.698 20 30 CCEDLN C=CCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1n[nH]c(=O)[n-]1 ZINC001110378689 844533517 /nfs/dbraw/zinc/53/35/17/844533517.db2.gz BUUPNZFPOUEIOF-MXWKQRLJSA-N 0 2 291.355 0.698 20 30 CCEDLN N#Cc1cnc(NC(=O)C(CO)C(F)(F)F)cn1 ZINC001183278521 843988415 /nfs/dbraw/zinc/98/84/15/843988415.db2.gz HJYNGURTVQAXMC-ZCFIWIBFSA-N 0 2 260.175 0.458 20 30 CCEDLN N#Cc1cnc(NC(=O)[C@@H](CO)C(F)(F)F)cn1 ZINC001183278521 843988421 /nfs/dbraw/zinc/98/84/21/843988421.db2.gz HJYNGURTVQAXMC-ZCFIWIBFSA-N 0 2 260.175 0.458 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)C(F)C(F)(F)F)CCCO1 ZINC001200556047 847652117 /nfs/dbraw/zinc/65/21/17/847652117.db2.gz VZVUMYZGNCHCPC-DTWKUNHWSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)[C@@H](F)C(F)(F)F)CCCO1 ZINC001200556047 847652121 /nfs/dbraw/zinc/65/21/21/847652121.db2.gz VZVUMYZGNCHCPC-DTWKUNHWSA-N 0 2 297.252 0.617 20 30 CCEDLN COC(=O)CCCS(=O)(=O)Nc1cc(C#N)ccc1O ZINC001201913015 847834105 /nfs/dbraw/zinc/83/41/05/847834105.db2.gz VJWQMPDYIXUGLV-UHFFFAOYSA-N 0 2 298.320 0.959 20 30 CCEDLN C=C[C@H](CCC(=O)[O-])[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC001119611817 856778107 /nfs/dbraw/zinc/77/81/07/856778107.db2.gz MKCLQKBANKYOOO-SECBINFHSA-N 0 2 267.333 0.937 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1(CNC(=O)C(F)C(F)(F)F)CC1 ZINC001393676418 912709988 /nfs/dbraw/zinc/70/99/88/912709988.db2.gz CNLHQIROVDJHDZ-NKWVEPMBSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1(CNC(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001393676418 912710001 /nfs/dbraw/zinc/71/00/01/912710001.db2.gz CNLHQIROVDJHDZ-NKWVEPMBSA-N 0 2 295.236 0.811 20 30 CCEDLN N#Cc1c(F)cccc1C(=O)Nn1ccc(=O)[nH]c1=O ZINC001412416953 901704224 /nfs/dbraw/zinc/70/42/24/901704224.db2.gz YSGQIQAGQOYJNP-UHFFFAOYSA-N 0 2 274.211 0.344 20 30 CCEDLN Cn1nnc(NS(=O)(=O)c2cccc(C#N)c2Cl)n1 ZINC001413425474 902944438 /nfs/dbraw/zinc/94/44/38/902944438.db2.gz FJCXFTXJEOFFMP-UHFFFAOYSA-N 0 2 298.715 0.536 20 30 CCEDLN C=CC(C)(C)C(=O)NCc1nnc(CS(C)(=O)=O)[nH]1 ZINC001304085541 908142550 /nfs/dbraw/zinc/14/25/50/908142550.db2.gz DNCSKBCRACJNQR-UHFFFAOYSA-N 0 2 286.357 0.178 20 30 CCEDLN N#Cc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c(F)c1 ZINC001306661958 908259779 /nfs/dbraw/zinc/25/97/79/908259779.db2.gz ZOERXODWIRVZLI-UHFFFAOYSA-N 0 2 289.270 0.884 20 30 CCEDLN N#CCN[C@H](CNC(=O)C(F)C(F)(F)F)C1CC1 ZINC001317021381 908926041 /nfs/dbraw/zinc/92/60/41/908926041.db2.gz ZHPANZOPDABSSZ-HTQZYQBOSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCN[C@H](CNC(=O)[C@@H](F)C(F)(F)F)C1CC1 ZINC001317021381 908926046 /nfs/dbraw/zinc/92/60/46/908926046.db2.gz ZHPANZOPDABSSZ-HTQZYQBOSA-N 0 2 267.226 0.895 20 30 CCEDLN C[C@H](CC1CCC1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336705606 920940672 /nfs/dbraw/zinc/94/06/72/920940672.db2.gz LRNVYHGIXBGDBZ-MRVPVSSYSA-N 0 2 262.313 0.936 20 30 CCEDLN N#CC(C(=O)c1cc2n(n1)CCO2)c1ccncn1 ZINC001342610269 923025227 /nfs/dbraw/zinc/02/52/27/923025227.db2.gz JYYWAHBLKWVIHH-MRVPVSSYSA-N 0 2 255.237 0.556 20 30 CCEDLN N#C[C@@H](C(=O)c1cc2n(n1)CCO2)c1ccncn1 ZINC001342610269 923025235 /nfs/dbraw/zinc/02/52/35/923025235.db2.gz JYYWAHBLKWVIHH-MRVPVSSYSA-N 0 2 255.237 0.556 20 30 CCEDLN CNC(=O)c1cccc(C(=O)C(C#N)c2ccncn2)n1 ZINC001344617163 923655223 /nfs/dbraw/zinc/65/52/23/923655223.db2.gz SVJXCNRJOHGEJD-VIFPVBQESA-N 0 2 281.275 0.721 20 30 CCEDLN CNC(=O)c1cccc(C(=O)[C@@H](C#N)c2ccncn2)n1 ZINC001344617163 923655234 /nfs/dbraw/zinc/65/52/34/923655234.db2.gz SVJXCNRJOHGEJD-VIFPVBQESA-N 0 2 281.275 0.721 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@]1(F)CCOC1 ZINC001347202470 924397314 /nfs/dbraw/zinc/39/73/14/924397314.db2.gz CFPFMOPDFAURNQ-UFBFGSQYSA-N 0 2 265.244 0.440 20 30 CCEDLN CCNc1ccc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)cn1 ZINC001421317768 926673959 /nfs/dbraw/zinc/67/39/59/926673959.db2.gz RWXPCPURDXYANK-UHFFFAOYSA-N 0 2 286.295 0.516 20 30 CCEDLN CCc1ccc(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)cc1 ZINC001413932139 926933144 /nfs/dbraw/zinc/93/31/44/926933144.db2.gz RVGZZILEVPYANW-UHFFFAOYSA-N 0 2 283.287 0.854 20 30 CCEDLN N#CC[C@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(F)(F)F ZINC001363565491 929343437 /nfs/dbraw/zinc/34/34/37/929343437.db2.gz AFBMJGFUSDOLFM-UHNVWZDZSA-N 0 2 294.258 0.504 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cnc(Cl)cn2)c(C#N)c1=O ZINC001363724702 929522860 /nfs/dbraw/zinc/52/28/60/929522860.db2.gz CSTBUXRCCCPEFE-UHFFFAOYSA-N 0 2 292.686 0.001 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2ccc(O)cc2)c(C#N)c1=O ZINC001363727347 929525533 /nfs/dbraw/zinc/52/55/33/929525533.db2.gz XQDRRQCUEAZGFB-UHFFFAOYSA-N 0 2 272.264 0.263 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H](O)COc1ccccc1 ZINC001602695950 971313789 /nfs/dbraw/zinc/31/37/89/971313789.db2.gz YOEDMRKETONNBD-LBPRGKRZSA-N 0 2 263.293 0.446 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H](O)COc1ccccc1 ZINC001602695950 971313795 /nfs/dbraw/zinc/31/37/95/971313795.db2.gz YOEDMRKETONNBD-LBPRGKRZSA-N 0 2 263.293 0.446 20 30 CCEDLN C#CC[N@@H+](CCn1c(C)ncc1[N+](=O)[O-])CC(=O)[O-] ZINC000092483362 949157460 /nfs/dbraw/zinc/15/74/60/949157460.db2.gz MNCNBIKFGXDWCC-UHFFFAOYSA-N 0 2 266.257 0.120 20 30 CCEDLN C#CC[N@H+](CCn1c(C)ncc1[N+](=O)[O-])CC(=O)[O-] ZINC000092483362 949157466 /nfs/dbraw/zinc/15/74/66/949157466.db2.gz MNCNBIKFGXDWCC-UHFFFAOYSA-N 0 2 266.257 0.120 20 30 CCEDLN C[C@@H]1C[NH+](Cc2cc(C(=O)[O-])nn2C)C[C@@H](C)N1CC#N ZINC001589399046 954395716 /nfs/dbraw/zinc/39/57/16/954395716.db2.gz MBWPPRVKIUUXNF-GHMZBOCLSA-N 0 2 291.355 0.536 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H](O)COc1ccc(C)cc1 ZINC001588424718 958218818 /nfs/dbraw/zinc/21/88/18/958218818.db2.gz WRBAHJBJHCFWRB-ZDUSSCGKSA-N 0 2 277.320 0.755 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H](O)COc1ccc(C)cc1 ZINC001588424718 958218832 /nfs/dbraw/zinc/21/88/32/958218832.db2.gz WRBAHJBJHCFWRB-ZDUSSCGKSA-N 0 2 277.320 0.755 20 30 CCEDLN C=C[C@@H]1CCCC[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC001588451806 958415812 /nfs/dbraw/zinc/41/58/12/958415812.db2.gz BFUKBBCHUVIMGB-SNVBAGLBSA-N 0 2 261.343 0.526 20 30 CCEDLN C=C[C@@H]1CCCC[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC001588451806 958415821 /nfs/dbraw/zinc/41/58/21/958415821.db2.gz BFUKBBCHUVIMGB-SNVBAGLBSA-N 0 2 261.343 0.526 20 30 CCEDLN C=C(Cl)C[N@H+]1C[C@@H](NC(=O)CNC(=O)[O-])CC[C@H]1C ZINC001573338598 962877468 /nfs/dbraw/zinc/87/74/68/962877468.db2.gz FCQGGNQWIAYLQT-ZJUUUORDSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1C[C@@H](NC(=O)CNC(=O)[O-])CC[C@H]1C ZINC001573338598 962877478 /nfs/dbraw/zinc/87/74/78/962877478.db2.gz FCQGGNQWIAYLQT-ZJUUUORDSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@H](N(C)C(=O)CNC(=O)[O-])C1 ZINC001573339839 962897352 /nfs/dbraw/zinc/89/73/52/962897352.db2.gz YIUYPHDYAVHNNU-VIFPVBQESA-N 0 2 275.736 0.539 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@H](N(C)C(=O)CNC(=O)[O-])C1 ZINC001573339839 962897362 /nfs/dbraw/zinc/89/73/62/962897362.db2.gz YIUYPHDYAVHNNU-VIFPVBQESA-N 0 2 275.736 0.539 20 30 CCEDLN N#Cc1ccc(C[N@@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])cc1F ZINC000404188360 973707447 /nfs/dbraw/zinc/70/74/47/973707447.db2.gz GUGYHAALJPAFMD-ZYHUDNBSSA-N 0 2 264.256 0.717 20 30 CCEDLN N#Cc1ccc(C[N@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])cc1F ZINC000404188360 973707455 /nfs/dbraw/zinc/70/74/55/973707455.db2.gz GUGYHAALJPAFMD-ZYHUDNBSSA-N 0 2 264.256 0.717 20 30 CCEDLN C#C[C@H]([NH2+][C@H](C(=O)[O-])c1cccnc1)[C@@H]1CCCO1 ZINC001588376696 983353098 /nfs/dbraw/zinc/35/30/98/983353098.db2.gz GFBRHWZMKWCSMV-AVGNSLFASA-N 0 2 260.293 0.978 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1ncc(C(=O)[O-])s1 ZINC001588479384 983519079 /nfs/dbraw/zinc/51/90/79/983519079.db2.gz LUGFTSMGMSDHMK-HTQZYQBOSA-N 0 2 281.337 0.630 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@](C)(C(=O)[O-])c1ccc(F)cc1 ZINC001588483752 983521732 /nfs/dbraw/zinc/52/17/32/983521732.db2.gz GVQCRRVZNMUQPD-AWEZNQCLSA-N 0 2 278.283 0.465 20 30 CCEDLN C#CCOc1ccc(C[NH+]2CC(O)(C(=O)[O-])C2)cc1 ZINC001588497499 983539118 /nfs/dbraw/zinc/53/91/18/983539118.db2.gz JYZBQGFHOVZLFK-UHFFFAOYSA-N 0 2 261.277 0.330 20 30 CCEDLN C#Cc1cncc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC001588528760 983578342 /nfs/dbraw/zinc/57/83/42/983578342.db2.gz GTUXWKHTTVIUBM-LBPRGKRZSA-N 0 2 284.275 0.212 20 30 CCEDLN C#Cc1cncc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC001588528760 983578343 /nfs/dbraw/zinc/57/83/43/983578343.db2.gz GTUXWKHTTVIUBM-LBPRGKRZSA-N 0 2 284.275 0.212 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[NH+]1CCN(c2nc(N)ns2)CC1 ZINC001588728293 983981304 /nfs/dbraw/zinc/98/13/04/983981304.db2.gz BYRSDFNLHZWJFL-MRVPVSSYSA-N 0 2 283.357 0.272 20 30 CCEDLN C=CCC(F)(F)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588742702 984034071 /nfs/dbraw/zinc/03/40/71/984034071.db2.gz JGHQTMZOLDVWFC-QMMMGPOBSA-N 0 2 273.239 0.733 20 30 CCEDLN C=CCC(F)(F)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588742702 984034077 /nfs/dbraw/zinc/03/40/77/984034077.db2.gz JGHQTMZOLDVWFC-QMMMGPOBSA-N 0 2 273.239 0.733 20 30 CCEDLN C/C(=C/C[NH+]1CCN(C(=O)CC#N)CC1)C(=O)[O-] ZINC001588961129 984735100 /nfs/dbraw/zinc/73/51/00/984735100.db2.gz ICELKGDPFYJNNQ-KMKOMSMNSA-N 0 2 251.286 0.075 20 30 CCEDLN CC(C)C[N@@H+](CC(=O)[O-])Cn1cccc(C#N)c1=O ZINC001591303327 992252926 /nfs/dbraw/zinc/25/29/26/992252926.db2.gz VJAATYGYOFUNKZ-UHFFFAOYSA-N 0 2 263.297 0.720 20 30 CCEDLN CC(C)C[N@H+](CC(=O)[O-])Cn1cccc(C#N)c1=O ZINC001591303327 992252934 /nfs/dbraw/zinc/25/29/34/992252934.db2.gz VJAATYGYOFUNKZ-UHFFFAOYSA-N 0 2 263.297 0.720 20 30 CCEDLN COC(=O)[C@@H](CCC(=O)[O-])[NH+]1CCC(C#N)CC1 ZINC001598699168 995192929 /nfs/dbraw/zinc/19/29/29/995192929.db2.gz XALNDYJIWGOCIE-SNVBAGLBSA-N 0 2 254.286 0.628 20 30 CCEDLN COc1cc(C[N@@H+]2CCC[C@H](O)[C@@H]2C(=O)[O-])ccc1C#N ZINC001599406827 997322268 /nfs/dbraw/zinc/32/22/68/997322268.db2.gz DEZRNRNKQHNLEE-GXTWGEPZSA-N 0 2 290.319 0.977 20 30 CCEDLN COc1cc(C[N@H+]2CCC[C@H](O)[C@@H]2C(=O)[O-])ccc1C#N ZINC001599406827 997322280 /nfs/dbraw/zinc/32/22/80/997322280.db2.gz DEZRNRNKQHNLEE-GXTWGEPZSA-N 0 2 290.319 0.977 20 30 CCEDLN C=CCn1c(=[NH2+])[n-]nc1SC[C@H](O)CC(=O)OCC ZINC000600520728 362001923 /nfs/dbraw/zinc/00/19/23/362001923.db2.gz GNYRRFUHBNXIPJ-MRVPVSSYSA-N 0 2 286.357 0.283 20 30 CCEDLN C[C@H](C(=O)N=c1[nH][nH]cc1C#N)N1CCSCC1 ZINC000601638359 362336414 /nfs/dbraw/zinc/33/64/14/362336414.db2.gz HDHGCSMCPQCDRP-MRVPVSSYSA-N 0 2 265.342 0.079 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)N2CC[C@@]3(CNC(=O)C3)C2)o1 ZINC000344749362 137210787 /nfs/dbraw/zinc/21/07/87/137210787.db2.gz BVRAEVQSOJHXSA-GFCCVEGCSA-N 0 2 295.320 0.052 20 30 CCEDLN C=CCNC(=O)c1ccccc1NS(=O)(=O)N(C)C ZINC000151917954 350513885 /nfs/dbraw/zinc/51/38/85/350513885.db2.gz GAJXDAJSODPRDP-UHFFFAOYSA-N 0 2 283.353 0.821 20 30 CCEDLN CN(C)S(=O)(=O)Nc1nn(C(C)(C)C)cc1C#N ZINC000123215005 187078332 /nfs/dbraw/zinc/07/83/32/187078332.db2.gz SREITDOBWODIFX-UHFFFAOYSA-N 0 2 271.346 0.728 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2cncc(C#N)c2)nn1C ZINC000427655502 235374741 /nfs/dbraw/zinc/37/47/41/235374741.db2.gz RPQYHSNYXKFBEM-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN N#Cc1cccc(C(=O)NCCc2nc(N)no2)c1 ZINC000359762359 356887292 /nfs/dbraw/zinc/88/72/92/356887292.db2.gz LYGBVNYSLGCVKQ-UHFFFAOYSA-N 0 2 257.253 0.326 20 30 CCEDLN CN(CC1N=NC(=O)O1)C(=O)COc1ccccc1C#N ZINC000588848792 359341076 /nfs/dbraw/zinc/34/10/76/359341076.db2.gz DZHMTTGUZDFXSN-UHFFFAOYSA-N 0 2 288.263 0.684 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)[nH]1 ZINC000592796430 359938599 /nfs/dbraw/zinc/93/85/99/359938599.db2.gz DEZYUHMBIXGUNB-QMMMGPOBSA-N 0 2 286.295 0.730 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2Cc3ccc(C#N)cc3C2)s1 ZINC000594398921 360292956 /nfs/dbraw/zinc/29/29/56/360292956.db2.gz GPMFCDLUKRJMRH-UHFFFAOYSA-N 0 2 299.359 0.958 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cc(C3CC3)no2)c1=O ZINC000594905730 360412539 /nfs/dbraw/zinc/41/25/39/360412539.db2.gz CNYWITHMZVZEDM-UHFFFAOYSA-N 0 2 258.237 0.322 20 30 CCEDLN C[C@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)n1cncn1 ZINC000564001223 291262602 /nfs/dbraw/zinc/26/26/02/291262602.db2.gz SDJGIJNKTHIIMS-SSDOTTSWSA-N 0 2 271.284 0.372 20 30 CCEDLN C#CCONC(=O)CSCC(=O)Nc1cc(C)on1 ZINC000291317174 388920238 /nfs/dbraw/zinc/92/02/38/388920238.db2.gz SHCNVMBUDQFBCE-UHFFFAOYSA-N 0 2 283.309 0.336 20 30 CCEDLN C#CCN(C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1)C1CC1 ZINC000274093836 389483871 /nfs/dbraw/zinc/48/38/71/389483871.db2.gz VDOXJHPBNCPLNK-UHFFFAOYSA-N 0 2 298.302 0.982 20 30 CCEDLN COc1cc(C[NH2+]C[C@@H]2C[NH2+]CCO2)ccc1C#N ZINC000415090373 389656867 /nfs/dbraw/zinc/65/68/67/389656867.db2.gz AINASELTSBQCGH-ZDUSSCGKSA-N 0 2 261.325 0.645 20 30 CCEDLN C[C@@H]1COCC[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000444722883 389915285 /nfs/dbraw/zinc/91/52/85/389915285.db2.gz SZJNGQBISDZHKV-HTQZYQBOSA-N 0 2 259.269 0.764 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+](C)C(C2CC2)C2CC2)CC1 ZINC000490780695 390107884 /nfs/dbraw/zinc/10/78/84/390107884.db2.gz PFRSXFGDWZNDNA-UHFFFAOYSA-N 0 2 289.423 0.884 20 30 CCEDLN C#CCN(CC#N)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000491013868 390109353 /nfs/dbraw/zinc/10/93/53/390109353.db2.gz MAFYWHQWSBULLH-UHFFFAOYSA-N 0 2 297.274 0.343 20 30 CCEDLN C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000584350741 390338211 /nfs/dbraw/zinc/33/82/11/390338211.db2.gz ZYZUMDSNFDJAMZ-NXEZZACHSA-N 0 2 290.323 0.198 20 30 CCEDLN C[C@H](C#N)CNC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000565635635 390530242 /nfs/dbraw/zinc/53/02/42/390530242.db2.gz DNVGOEMWTCEPMA-SECBINFHSA-N 0 2 285.311 0.580 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)Oc2cccnc2)c1C#N ZINC000431673459 533592580 /nfs/dbraw/zinc/59/25/80/533592580.db2.gz NZYMCTWNFDFZFV-VIFPVBQESA-N 0 2 271.280 0.813 20 30 CCEDLN COc1ccc(C(=O)N=c2[nH][nH]c(C)c2C#N)cn1 ZINC000357172401 144066886 /nfs/dbraw/zinc/06/68/86/144066886.db2.gz FCBWUYOBSIGQKZ-UHFFFAOYSA-N 0 2 257.253 0.668 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3nccn3c2)c1C#N ZINC000357176927 144067210 /nfs/dbraw/zinc/06/72/10/144067210.db2.gz LPOPECCZCXAGAN-UHFFFAOYSA-N 0 2 266.264 0.912 20 30 CCEDLN C=C[C@](C)(CCOC)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650818366 397767656 /nfs/dbraw/zinc/76/76/56/397767656.db2.gz HYIRHBMEIFVOEX-CQSZACIVSA-N 0 2 292.339 0.425 20 30 CCEDLN O=C(CSc1n[nH]c(=O)[nH]1)N[C@@H]1CCCOC1 ZINC000329304600 227426947 /nfs/dbraw/zinc/42/69/47/227426947.db2.gz XZDFFQFDPMQLKY-ZCFIWIBFSA-N 0 2 258.303 0.738 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000356830108 266182701 /nfs/dbraw/zinc/18/27/01/266182701.db2.gz GHXIGKHBFNUJJB-QMMMGPOBSA-N 0 2 252.226 0.577 20 30 CCEDLN C=CCn1c(SCc2ccn(C)n2)n[n-]c1=[NH2+] ZINC000357075012 266242282 /nfs/dbraw/zinc/24/22/82/266242282.db2.gz NRSXFDUNSUARLA-UHFFFAOYSA-N 0 2 250.331 0.902 20 30 CCEDLN O=C(Cc1ccc2c(c1)OCCO2)NC1=NC(=O)CN1 ZINC000050222488 328390166 /nfs/dbraw/zinc/39/01/66/328390166.db2.gz GILKZVXBWDKQLM-UHFFFAOYSA-N 0 2 275.264 0.443 20 30 CCEDLN N#CCNC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000126480808 333598066 /nfs/dbraw/zinc/59/80/66/333598066.db2.gz HPCXMJORFKHGAD-UHFFFAOYSA-N 0 2 260.228 0.970 20 30 CCEDLN CC(C)(C)c1nc(=NC(=O)Cn2cnc(C#N)n2)s[nH]1 ZINC000426449771 526854105 /nfs/dbraw/zinc/85/41/05/526854105.db2.gz VQBFENVQELAHGT-UHFFFAOYSA-N 0 2 291.340 0.359 20 30 CCEDLN C=CCN(C(=O)c1n[nH]c(C)c1O)[C@H]1CCS(=O)(=O)C1 ZINC000676707080 545349904 /nfs/dbraw/zinc/34/99/04/545349904.db2.gz XONNEAZQLVKFRA-VIFPVBQESA-N 0 2 299.352 0.239 20 30 CCEDLN C=CCCCNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000791056155 581206399 /nfs/dbraw/zinc/20/63/99/581206399.db2.gz FAYNITMBBZWVEX-UHFFFAOYSA-N 0 2 261.285 0.154 20 30 CCEDLN COC(=O)c1cc(C=NNc2nnc(C)c(=O)[nH]2)cn1C ZINC000790149224 581178454 /nfs/dbraw/zinc/17/84/54/581178454.db2.gz UKJKBMVEXZWQIW-UHFFFAOYSA-N 0 2 290.283 0.457 20 30 CCEDLN N#Cc1ccc([C@H](O)C(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000780205224 581222321 /nfs/dbraw/zinc/22/23/21/581222321.db2.gz KUPHJMHHSITNQB-JTQLQIEISA-N 0 2 274.236 0.159 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H]2CCC[C@H](NC(=O)[O-])C2)CC1 ZINC000738459635 581333220 /nfs/dbraw/zinc/33/32/20/581333220.db2.gz BKOYJEXPMULXIU-OLZOCXBDSA-N 0 2 293.367 0.590 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738462267 581334477 /nfs/dbraw/zinc/33/44/77/581334477.db2.gz XWNBKPHWVWFZLL-OUAUKWLOSA-N 0 2 267.329 0.197 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738462267 581334479 /nfs/dbraw/zinc/33/44/79/581334479.db2.gz XWNBKPHWVWFZLL-OUAUKWLOSA-N 0 2 267.329 0.197 20 30 CCEDLN Cc1cnn(C)c1C=CC(=O)c1c(O)cc(C)oc1=O ZINC000794692011 581383789 /nfs/dbraw/zinc/38/37/89/581383789.db2.gz SPRGXTVDHODRAP-IHVVCDCBSA-N 0 2 274.276 0.957 20 30 CCEDLN Cn1nncc1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000788204748 581485335 /nfs/dbraw/zinc/48/53/35/581485335.db2.gz BGERWJJVVUSEIM-UHFFFAOYSA-N 0 2 281.272 0.627 20 30 CCEDLN C=CCN(CC(=O)OCC)C(=O)c1n[nH]c(C)c1O ZINC000765222070 581506808 /nfs/dbraw/zinc/50/68/08/581506808.db2.gz LPKMQWDFPPUNLU-UHFFFAOYSA-N 0 2 267.285 0.615 20 30 CCEDLN C[N@H+](CC(=O)[O-])CC(=O)NCc1ccc(C#N)cc1 ZINC000739631181 581584445 /nfs/dbraw/zinc/58/44/45/581584445.db2.gz ODTBLVBASWURTP-UHFFFAOYSA-N 0 2 261.281 0.191 20 30 CCEDLN C[N@@H+](CC(=O)[O-])CC(=O)NCc1ccc(C#N)cc1 ZINC000739631181 581584447 /nfs/dbraw/zinc/58/44/47/581584447.db2.gz ODTBLVBASWURTP-UHFFFAOYSA-N 0 2 261.281 0.191 20 30 CCEDLN CC(=NN[C@H](C)CO)c1cc([N+](=O)[O-])ccc1O ZINC000758117043 581722569 /nfs/dbraw/zinc/72/25/69/581722569.db2.gz IQAIVRDKSNGFPF-SSDOTTSWSA-N 0 2 253.258 0.995 20 30 CCEDLN CN1C(=O)CN(NC(=O)c2sccc2C#N)C1=O ZINC000770452409 581744482 /nfs/dbraw/zinc/74/44/82/581744482.db2.gz IJMWHYJJSHOVOZ-UHFFFAOYSA-N 0 2 264.266 0.159 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736348553 581746741 /nfs/dbraw/zinc/74/67/41/581746741.db2.gz ALBIZFVFEWXXMX-ZWNOBZJWSA-N 0 2 267.329 0.590 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736348553 581746742 /nfs/dbraw/zinc/74/67/42/581746742.db2.gz ALBIZFVFEWXXMX-ZWNOBZJWSA-N 0 2 267.329 0.590 20 30 CCEDLN N#CC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCCC1 ZINC000742638092 581789363 /nfs/dbraw/zinc/78/93/63/581789363.db2.gz IIFQJOWSAHGYOA-SSDOTTSWSA-N 0 2 266.326 0.495 20 30 CCEDLN C#CCNC(=O)COC(=O)c1cc(F)c(O)c(F)c1 ZINC000759540151 581805070 /nfs/dbraw/zinc/80/50/70/581805070.db2.gz ORHPSFMEVZXJQX-UHFFFAOYSA-N 0 2 269.203 0.577 20 30 CCEDLN C#CC(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC000771579200 581810728 /nfs/dbraw/zinc/81/07/28/581810728.db2.gz UAHURSYSJOXKDT-UHFFFAOYSA-N 0 2 256.265 0.633 20 30 CCEDLN CC(C)NC(=O)C(C#N)=C([O-])c1cc[nH+]c(N(C)C)c1 ZINC000773977664 581950696 /nfs/dbraw/zinc/95/06/96/581950696.db2.gz PCXDLNHVMCBSHU-NSHDSACASA-N 0 2 274.324 0.995 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCN1CCN(C(=O)[O-])CC1 ZINC000738485660 582055704 /nfs/dbraw/zinc/05/57/04/582055704.db2.gz MTEIUWYQVGRZAY-UHFFFAOYSA-N 0 2 261.753 0.966 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCN1CCN(C(=O)[O-])CC1 ZINC000738485660 582055705 /nfs/dbraw/zinc/05/57/05/582055705.db2.gz MTEIUWYQVGRZAY-UHFFFAOYSA-N 0 2 261.753 0.966 20 30 CCEDLN C=C(Cl)CN(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738485660 582055707 /nfs/dbraw/zinc/05/57/07/582055707.db2.gz MTEIUWYQVGRZAY-UHFFFAOYSA-N 0 2 261.753 0.966 20 30 CCEDLN C#CCONC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 ZINC000812784282 612993000 /nfs/dbraw/zinc/99/30/00/612993000.db2.gz GODCRYKGFPFUAZ-JTQLQIEISA-N 0 2 262.240 0.933 20 30 CCEDLN C[C@H](CN(C)c1[nH+]cnc2c1cnn2CCC#N)C(=O)[O-] ZINC000833516836 605061145 /nfs/dbraw/zinc/06/11/45/605061145.db2.gz YYMOICBFUCWGBH-SECBINFHSA-N 0 2 288.311 0.897 20 30 CCEDLN CC(C)(C#N)CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000087592874 605189062 /nfs/dbraw/zinc/18/90/62/605189062.db2.gz LOMWCVWDRDXKMY-VIFPVBQESA-N 0 2 253.302 0.201 20 30 CCEDLN CC(C)(C#N)CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000087592874 605189066 /nfs/dbraw/zinc/18/90/66/605189066.db2.gz LOMWCVWDRDXKMY-VIFPVBQESA-N 0 2 253.302 0.201 20 30 CCEDLN C=C(Cl)CNS(=O)(=O)c1cc(C(=O)OC)no1 ZINC000858996438 613384050 /nfs/dbraw/zinc/38/40/50/613384050.db2.gz YFBYVRXVANRVGW-UHFFFAOYSA-N 0 2 280.689 0.492 20 30 CCEDLN C#CCC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCOCC1 ZINC000925433304 612968848 /nfs/dbraw/zinc/96/88/48/612968848.db2.gz UQZJWQZPCKYZFB-VIFPVBQESA-N 0 2 295.364 0.232 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1nccc(COC)n1 ZINC000903674753 612985481 /nfs/dbraw/zinc/98/54/81/612985481.db2.gz MUCCKWVFVCDZGA-UHFFFAOYSA-N 0 2 269.326 0.778 20 30 CCEDLN C#CCC[C@H](O)CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000803354677 613063294 /nfs/dbraw/zinc/06/32/94/613063294.db2.gz AMFGSQUFMFDGDG-JTQLQIEISA-N 0 2 278.264 0.805 20 30 CCEDLN C#C[C@H](CO)NC(=O)C1=NN(c2ccccc2CC)CC1=O ZINC000854777441 613130178 /nfs/dbraw/zinc/13/01/78/613130178.db2.gz CKAWISRAZRKHEU-GFCCVEGCSA-N 0 2 299.330 0.864 20 30 CCEDLN C#Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000843877190 613169162 /nfs/dbraw/zinc/16/91/62/613169162.db2.gz CTUMICBCNKWARO-LLVKDONJSA-N 0 2 297.318 0.906 20 30 CCEDLN C=C(C)C[C@@H](NC(C)=O)C(=O)NCCc1n[nH]c(=S)o1 ZINC000832362586 613356385 /nfs/dbraw/zinc/35/63/85/613356385.db2.gz BXWJBIBFQIIYSE-SECBINFHSA-N 0 2 298.368 0.488 20 30 CCEDLN C=CC(C)(C)C(=O)N1CCCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000981753709 613431769 /nfs/dbraw/zinc/43/17/69/613431769.db2.gz JTQGGHDVDXPWFZ-UHFFFAOYSA-N 0 2 293.371 0.757 20 30 CCEDLN C=CCCCC(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823496756 613464491 /nfs/dbraw/zinc/46/44/91/613464491.db2.gz PHAZASJBSXEYRM-NSHDSACASA-N 0 2 269.345 0.753 20 30 CCEDLN C=CCCCC(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823496756 613464492 /nfs/dbraw/zinc/46/44/92/613464492.db2.gz PHAZASJBSXEYRM-NSHDSACASA-N 0 2 269.345 0.753 20 30 CCEDLN C=CCCC[C@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000910915744 613473403 /nfs/dbraw/zinc/47/34/03/613473403.db2.gz AEHHJSAXSLMVOU-NSHDSACASA-N 0 2 265.313 0.888 20 30 CCEDLN C=C[C@@](C)(CC)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000950051218 613473612 /nfs/dbraw/zinc/47/36/12/613473612.db2.gz IVJDZINULGQTCJ-AWEZNQCLSA-N 0 2 293.371 0.757 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909767134 613882531 /nfs/dbraw/zinc/88/25/31/613882531.db2.gz MNVACEHMRSVDNM-PWSUYJOCSA-N 0 2 293.323 0.218 20 30 CCEDLN CCCCCNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000842286005 614923472 /nfs/dbraw/zinc/92/34/72/614923472.db2.gz VASVLGZVJUULSZ-KXUCPTDWSA-N 0 2 267.285 0.667 20 30 CCEDLN CCOCCO[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122759756 615294705 /nfs/dbraw/zinc/29/47/05/615294705.db2.gz BSJYGODIJMMVHR-GHMZBOCLSA-N 0 2 293.323 0.753 20 30 CCEDLN CNC(=O)C[C@H]1S/C(=N/C2CCCC2)NC1=O ZINC000912862497 616680164 /nfs/dbraw/zinc/68/01/64/616680164.db2.gz YDXJDAQWLCYNMR-MRVPVSSYSA-N 0 2 255.343 0.653 20 30 CCEDLN C#CC[N@H+]1CCCC[C@@H]1CNC(=O)[C@@H]1CCC[NH+]1C ZINC001024365533 623301277 /nfs/dbraw/zinc/30/12/77/623301277.db2.gz CEDZGAUZRUAFBO-KGLIPLIRSA-N 0 2 263.385 0.685 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CC[C@@H](C(F)(F)F)O2)c1=O ZINC000917859045 637991566 /nfs/dbraw/zinc/99/15/66/637991566.db2.gz MGFLKSMFGRFJTI-SFYZADRCSA-N 0 2 289.213 0.518 20 30 CCEDLN Cc1nn(C)c(Cl)c1Cn1c(=O)[nH]cc(C#N)c1=O ZINC000842614733 642917314 /nfs/dbraw/zinc/91/73/14/642917314.db2.gz CSSGGOQSCWDTKZ-UHFFFAOYSA-N 0 2 279.687 0.152 20 30 CCEDLN N#C[C@@H](C(=O)Cn1nc2n(c1=O)CCCC2)c1ccccn1 ZINC000845442141 643316053 /nfs/dbraw/zinc/31/60/53/643316053.db2.gz WDZSMFGZSSAAQA-LLVKDONJSA-N 0 2 297.318 0.653 20 30 CCEDLN C[C@H](CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)n1cc[nH+]c1 ZINC000845510552 643324720 /nfs/dbraw/zinc/32/47/20/643324720.db2.gz HWGRWSVLFPBOCI-SNVBAGLBSA-N 0 2 296.352 0.584 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CC3(CCC3)CO2)c1=O ZINC000871675749 646167499 /nfs/dbraw/zinc/16/74/99/646167499.db2.gz XWKCEWCRRYWAIY-SNVBAGLBSA-N 0 2 261.281 0.367 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CCC3(CCOCC3)O2)c1=O ZINC000882178199 647379529 /nfs/dbraw/zinc/37/95/29/647379529.db2.gz DGUHTYJFCRTDSQ-LLVKDONJSA-N 0 2 291.307 0.136 20 30 CCEDLN N#CCNC[C@@H]1CCCN1C(=O)C(F)C(F)(F)F ZINC001277859131 806257686 /nfs/dbraw/zinc/25/76/86/806257686.db2.gz STTQSKCENGOGBR-YUMQZZPRSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCNC[C@@H]1CCCN1C(=O)[C@H](F)C(F)(F)F ZINC001277859131 806257694 /nfs/dbraw/zinc/25/76/94/806257694.db2.gz STTQSKCENGOGBR-YUMQZZPRSA-N 0 2 267.226 0.991 20 30 CCEDLN CCOCCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120803835 798940661 /nfs/dbraw/zinc/94/06/61/798940661.db2.gz HZACAENDWAHNHL-UHFFFAOYSA-N 0 2 266.301 0.174 20 30 CCEDLN CCCN(CC1CC1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120907134 798960056 /nfs/dbraw/zinc/96/00/56/798960056.db2.gz BZFNCNUMWXBMMJ-UHFFFAOYSA-N 0 2 262.313 0.572 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccccc1OC ZINC001259303839 808753443 /nfs/dbraw/zinc/75/34/43/808753443.db2.gz HCLKOQXVHBURHJ-VIFPVBQESA-N 0 2 298.320 0.429 20 30 CCEDLN COc1cccc(NC(=O)[C@H]([NH3+])Cc2c[nH+]c[nH]2)c1C#N ZINC001218977984 804171898 /nfs/dbraw/zinc/17/18/98/804171898.db2.gz KJVBFGMEUNXCQL-LLVKDONJSA-N 0 2 285.307 0.798 20 30 CCEDLN CC[C@H]1OC(C)=C(Oc2nc(C(=O)OC)cc(=O)[nH]2)C1=O ZINC001225729655 805155688 /nfs/dbraw/zinc/15/56/88/805155688.db2.gz CDLRXOYCTWWWIP-MRVPVSSYSA-N 0 2 294.263 0.957 20 30 CCEDLN Cc1cc(=O)[nH]c(OC2CCS(=O)(=O)CC2)c1C#N ZINC001226221278 805207492 /nfs/dbraw/zinc/20/74/92/805207492.db2.gz KMMLLMMMRYNYEO-UHFFFAOYSA-N 0 2 282.321 0.923 20 30 CCEDLN C#C[C@@H](Oc1[nH]c(=O)nc2nccnc21)C(=O)OCC ZINC001226988952 805303623 /nfs/dbraw/zinc/30/36/23/805303623.db2.gz CPDZXWOGMLMXOT-SSDOTTSWSA-N 0 2 274.236 0.069 20 30 CCEDLN CCOC(=O)C[C@@H](CC#N)Oc1nc(OC)cc(=O)[nH]1 ZINC001228921502 805488885 /nfs/dbraw/zinc/48/88/85/805488885.db2.gz NYLSAKKTHRFYSJ-MRVPVSSYSA-N 0 2 281.268 0.805 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccccc2)CCC1=O ZINC001251128329 807667868 /nfs/dbraw/zinc/66/78/68/807667868.db2.gz IGVXDFOAKDGPHZ-JTQLQIEISA-N 0 2 264.306 0.790 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(C)cc1 ZINC001252232636 807800729 /nfs/dbraw/zinc/80/07/29/807800729.db2.gz MXUAEPLYVIXBSK-LLVKDONJSA-N 0 2 282.321 0.729 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@H]2CC=CCC2)c(C#N)c1=O ZINC001262680871 809391951 /nfs/dbraw/zinc/39/19/51/809391951.db2.gz SXIYBNYGNZRNCH-VIFPVBQESA-N 0 2 260.297 0.713 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCCC(=O)N1C ZINC001263413617 809518140 /nfs/dbraw/zinc/51/81/40/809518140.db2.gz DHYKPNJQRBTMSX-UWVGGRQHSA-N 0 2 288.307 0.323 20 30 CCEDLN C=C(C)C[N@@H+]1C[C@@H](NC(=O)[C@H]2CCC[NH+]2C)[C@H](OC)C1 ZINC001081437722 820773836 /nfs/dbraw/zinc/77/38/36/820773836.db2.gz DYZCGPMRSITXLN-MGPQQGTHSA-N 0 2 281.400 0.472 20 30 CCEDLN C=C[C@@H](C)[C@H](C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113229042 837062978 /nfs/dbraw/zinc/06/29/78/837062978.db2.gz BQVLUFPRGPVDGM-MNOVXSKESA-N 0 2 293.371 0.613 20 30 CCEDLN Cc1noc(NC(=O)c2cccc(C#N)c2O)c1C(N)=O ZINC001193634212 846131588 /nfs/dbraw/zinc/13/15/88/846131588.db2.gz AOBCJCVEZPADJI-UHFFFAOYSA-N 0 2 286.247 0.912 20 30 CCEDLN COc1ccc(C#N)c(S(=O)(=O)Nc2ncn(C)n2)c1 ZINC001193636707 846133563 /nfs/dbraw/zinc/13/35/63/846133563.db2.gz YHMCAONYDPYEKV-UHFFFAOYSA-N 0 2 293.308 0.496 20 30 CCEDLN Cc1nc(C#N)c(NC(=O)c2snnc2CO)o1 ZINC001196351549 846730880 /nfs/dbraw/zinc/73/08/80/846730880.db2.gz LJPXWUMDJOWHKL-UHFFFAOYSA-N 0 2 265.254 0.451 20 30 CCEDLN N#Cc1cnc(C(=O)Nc2nc(-c3ccncc3)n[nH]2)cn1 ZINC001199661448 847387317 /nfs/dbraw/zinc/38/73/17/847387317.db2.gz FLHDBESTIDGOOU-UHFFFAOYSA-N 0 2 292.262 0.781 20 30 CCEDLN C[C@@]1(NC(=O)C#CC2CC2)CC[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001324615482 912941554 /nfs/dbraw/zinc/94/15/54/912941554.db2.gz OZKMEHMGIKNCSY-CQSZACIVSA-N 0 2 289.339 0.004 20 30 CCEDLN C[C@@]1(NC(=O)C#CC2CC2)CC[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001324615482 912941566 /nfs/dbraw/zinc/94/15/66/912941566.db2.gz OZKMEHMGIKNCSY-CQSZACIVSA-N 0 2 289.339 0.004 20 30 CCEDLN C[C@@H](C#N)C(=O)N(C)CCNC(=O)C(F)C(F)(F)F ZINC001408590089 891839423 /nfs/dbraw/zinc/83/94/23/891839423.db2.gz JDCITQQIKGQRAG-BQBZGAKWSA-N 0 2 283.225 0.621 20 30 CCEDLN C[C@@H](C#N)C(=O)N(C)CCNC(=O)[C@H](F)C(F)(F)F ZINC001408590089 891839438 /nfs/dbraw/zinc/83/94/38/891839438.db2.gz JDCITQQIKGQRAG-BQBZGAKWSA-N 0 2 283.225 0.621 20 30 CCEDLN C#CCCCCC(=O)N(C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001483859650 896082324 /nfs/dbraw/zinc/08/23/24/896082324.db2.gz DAMGRHRYXSDMQX-UHFFFAOYSA-N 0 2 291.355 0.347 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H](NC(=O)CCc2c[nH+]cn2C)C[C@H]1C ZINC001484986163 896697286 /nfs/dbraw/zinc/69/72/86/896697286.db2.gz PXZNOTOEMFHRSX-ZIAGYGMSSA-N 0 2 288.395 0.955 20 30 CCEDLN C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2oc(=O)nc-2[n-]1 ZINC001032729457 898019422 /nfs/dbraw/zinc/01/94/22/898019422.db2.gz CFDHBUTVWOMTIB-UWVGGRQHSA-N 0 2 298.302 0.460 20 30 CCEDLN C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2oc(=O)nc-2[n-]1 ZINC001032729457 898019432 /nfs/dbraw/zinc/01/94/32/898019432.db2.gz CFDHBUTVWOMTIB-UWVGGRQHSA-N 0 2 298.302 0.460 20 30 CCEDLN CN(C)c1ccc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001337700915 921287265 /nfs/dbraw/zinc/28/72/65/921287265.db2.gz CPYJFVWAAXQSOE-UHFFFAOYSA-N 0 2 299.334 0.623 20 30 CCEDLN CN(C[C@H]1CC=CCC1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337930786 921303652 /nfs/dbraw/zinc/30/36/52/921303652.db2.gz BUDLOAJKMILJHY-JTQLQIEISA-N 0 2 274.324 0.738 20 30 CCEDLN C#C[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC001298585339 907279179 /nfs/dbraw/zinc/27/91/79/907279179.db2.gz NBLFBFIKAKCFTD-ZETCQYMHSA-N 0 2 250.210 0.024 20 30 CCEDLN C=C(C)C(C)(C)C(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492370413 907880281 /nfs/dbraw/zinc/88/02/81/907880281.db2.gz UADNWNKBLXHLCV-UHFFFAOYSA-N 0 2 281.360 0.661 20 30 CCEDLN C=C(C)C(C)(C)C(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492370413 907880293 /nfs/dbraw/zinc/88/02/93/907880293.db2.gz UADNWNKBLXHLCV-UHFFFAOYSA-N 0 2 281.360 0.661 20 30 CCEDLN C#CC[NH+](C)C[C@@H]1CCCCN1C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC001316802889 908779646 /nfs/dbraw/zinc/77/96/46/908779646.db2.gz HAPFKNHJXJCKMO-GJZGRUSLSA-N 0 2 293.411 0.263 20 30 CCEDLN N#CCSCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001322791216 911958447 /nfs/dbraw/zinc/95/84/47/911958447.db2.gz JXDFZUWHJKIAIJ-MRVPVSSYSA-N 0 2 281.341 0.473 20 30 CCEDLN C=C(C)CCC(=O)NCC[N@@H+](CC)Cc1n[nH]c(=O)[n-]1 ZINC001492963297 919758125 /nfs/dbraw/zinc/75/81/25/919758125.db2.gz SBFSZVRRNBWETH-UHFFFAOYSA-N 0 2 281.360 0.805 20 30 CCEDLN C=C(C)CCC(=O)NCC[N@H+](CC)Cc1n[nH]c(=O)[n-]1 ZINC001492963297 919758143 /nfs/dbraw/zinc/75/81/43/919758143.db2.gz SBFSZVRRNBWETH-UHFFFAOYSA-N 0 2 281.360 0.805 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@]1(F)CCOC1 ZINC001347202466 924397730 /nfs/dbraw/zinc/39/77/30/924397730.db2.gz CFPFMOPDFAURNQ-PRHODGIISA-N 0 2 265.244 0.440 20 30 CCEDLN CC(C)(CC#N)CNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC001361496138 927103499 /nfs/dbraw/zinc/10/34/99/927103499.db2.gz PPJQLJSVHCOBIA-UHFFFAOYSA-N 0 2 288.311 0.127 20 30 CCEDLN C[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccccn1 ZINC001363134933 928906470 /nfs/dbraw/zinc/90/64/70/928906470.db2.gz HZMVCCUNDLHXCR-QMMMGPOBSA-N 0 2 271.280 0.513 20 30 CCEDLN Cc1noc(C)c1[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363147123 928920667 /nfs/dbraw/zinc/92/06/67/928920667.db2.gz BKWJKSHEZHAODP-LURJTMIESA-N 0 2 289.295 0.723 20 30 CCEDLN COC[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccco1 ZINC001363725289 929522159 /nfs/dbraw/zinc/52/21/59/929522159.db2.gz CTHPZZGOUFLRGQ-SECBINFHSA-N 0 2 290.279 0.338 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H](CO)c2ccccc2)c(C#N)c1=O ZINC001363743697 929539675 /nfs/dbraw/zinc/53/96/75/929539675.db2.gz SMYBNUDIBFQRFS-LLVKDONJSA-N 0 2 286.291 0.091 20 30 CCEDLN COCC[N@H+](CCF)Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001363807692 929598836 /nfs/dbraw/zinc/59/88/36/929598836.db2.gz XFYSLELJEZIDAY-UHFFFAOYSA-N 0 2 293.302 0.724 20 30 CCEDLN COCC[N@@H+](CCF)Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001363807692 929598848 /nfs/dbraw/zinc/59/88/48/929598848.db2.gz XFYSLELJEZIDAY-UHFFFAOYSA-N 0 2 293.302 0.724 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H](O)COc1cccc(C)c1 ZINC001602695790 971312193 /nfs/dbraw/zinc/31/21/93/971312193.db2.gz SPPFEWSOGAMNDF-ZDUSSCGKSA-N 0 2 277.320 0.755 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H](O)COc1cccc(C)c1 ZINC001602695790 971312201 /nfs/dbraw/zinc/31/22/01/971312201.db2.gz SPPFEWSOGAMNDF-ZDUSSCGKSA-N 0 2 277.320 0.755 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@@H](C)C[C@H](C(=O)[O-])C2)c1=S ZINC001602731204 971412613 /nfs/dbraw/zinc/41/26/13/971412613.db2.gz YCZKJOQPGGYZPK-UWVGGRQHSA-N 0 2 297.384 0.995 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@@H](C)C[C@H](C(=O)[O-])C2)c1=S ZINC001602731204 971412617 /nfs/dbraw/zinc/41/26/17/971412617.db2.gz YCZKJOQPGGYZPK-UWVGGRQHSA-N 0 2 297.384 0.995 20 30 CCEDLN N#CC[C@H]1CCC[N@@H+](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC001594606393 956182902 /nfs/dbraw/zinc/18/29/02/956182902.db2.gz SNMHBPKEYWKDQU-GHMZBOCLSA-N 0 2 265.313 0.503 20 30 CCEDLN N#CC[C@H]1CCC[N@H+](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC001594606393 956182910 /nfs/dbraw/zinc/18/29/10/956182910.db2.gz SNMHBPKEYWKDQU-GHMZBOCLSA-N 0 2 265.313 0.503 20 30 CCEDLN N#Cc1cccc([C@@H](O)C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)c1 ZINC001574489589 961705079 /nfs/dbraw/zinc/70/50/79/961705079.db2.gz KPYIYTLGYZKRGM-QWHCGFSZSA-N 0 2 276.292 0.377 20 30 CCEDLN N#Cc1cccc([C@@H](O)C[N@H+]2CCO[C@@H](C(=O)[O-])C2)c1 ZINC001574489589 961705087 /nfs/dbraw/zinc/70/50/87/961705087.db2.gz KPYIYTLGYZKRGM-QWHCGFSZSA-N 0 2 276.292 0.377 20 30 CCEDLN N#Cc1cccc([C@H](O)C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)c1 ZINC001574489587 961705350 /nfs/dbraw/zinc/70/53/50/961705350.db2.gz KPYIYTLGYZKRGM-CHWSQXEVSA-N 0 2 276.292 0.377 20 30 CCEDLN N#Cc1cccc([C@H](O)C[N@H+]2CCO[C@@H](C(=O)[O-])C2)c1 ZINC001574489587 961705362 /nfs/dbraw/zinc/70/53/62/961705362.db2.gz KPYIYTLGYZKRGM-CHWSQXEVSA-N 0 2 276.292 0.377 20 30 CCEDLN C=C(Cl)C[NH+]1CC([C@H](C)NC(=O)CNC(=O)[O-])C1 ZINC001573339075 962885168 /nfs/dbraw/zinc/88/51/68/962885168.db2.gz NWBCYCIGALECEB-QMMMGPOBSA-N 0 2 275.736 0.443 20 30 CCEDLN C=C(Cl)C[N@@H+](C)[C@@H](C)CNC(=O)CNC(=O)[O-] ZINC001573339633 962893308 /nfs/dbraw/zinc/89/33/08/962893308.db2.gz UMYFJRXEGWVCID-QMMMGPOBSA-N 0 2 263.725 0.443 20 30 CCEDLN C=C(Cl)C[N@H+](C)[C@@H](C)CNC(=O)CNC(=O)[O-] ZINC001573339633 962893317 /nfs/dbraw/zinc/89/33/17/962893317.db2.gz UMYFJRXEGWVCID-QMMMGPOBSA-N 0 2 263.725 0.443 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1C[C@H](C)OC[C@@H]1C ZINC001588624618 983733719 /nfs/dbraw/zinc/73/37/19/983733719.db2.gz QAPWOJFWSRBZKZ-RYUDHWBXSA-N 0 2 284.356 0.633 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC001588624618 983733722 /nfs/dbraw/zinc/73/37/22/983733722.db2.gz QAPWOJFWSRBZKZ-RYUDHWBXSA-N 0 2 284.356 0.633 20 30 CCEDLN CC(C)C[C@@H](NC(=O)C[NH+]1CCC(C#N)CC1)C(=O)[O-] ZINC001591168274 991945439 /nfs/dbraw/zinc/94/54/39/991945439.db2.gz WONQMGROYRYZCS-GFCCVEGCSA-N 0 2 281.356 0.837 20 30 CCEDLN CCO[C@@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)C1CC1 ZINC000600817227 362069739 /nfs/dbraw/zinc/06/97/39/362069739.db2.gz WWXMSKWGSYHKFE-SNVBAGLBSA-N 0 2 259.269 0.907 20 30 CCEDLN C[C@H](C(=O)N=c1[nH][nH]cc1C#N)N1[C@H](C)CC[C@@H]1C ZINC000601641062 362337036 /nfs/dbraw/zinc/33/70/36/362337036.db2.gz NBVAIVGRHLRAGH-KXUCPTDWSA-N 0 2 261.329 0.903 20 30 CCEDLN N#Cc1c[nH]c(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000339291270 215071430 /nfs/dbraw/zinc/07/14/30/215071430.db2.gz UUOQCNFVYBMOSB-VIFPVBQESA-N 0 2 286.295 0.730 20 30 CCEDLN CN1CC[C@@H](C(=O)NS(=O)(=O)c2cccnc2)CC1=O ZINC000048532867 348413835 /nfs/dbraw/zinc/41/38/35/348413835.db2.gz KEZUTEIHLCOYAN-SECBINFHSA-N 0 2 297.336 0.595 20 30 CCEDLN Cc1nc(C(=O)NN2CCCCC2=O)ccc1C#N ZINC000171212748 350894384 /nfs/dbraw/zinc/89/43/84/350894384.db2.gz YYXSKWVUPXASCN-UHFFFAOYSA-N 0 2 258.281 0.919 20 30 CCEDLN Cc1noc(CNS(=O)(=O)c2cccnc2C#N)n1 ZINC000235976884 352190521 /nfs/dbraw/zinc/19/05/21/352190521.db2.gz QVLNPZGVGQQLLA-UHFFFAOYSA-N 0 2 279.281 0.123 20 30 CCEDLN C#C[C@@H](C)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277250471 353232634 /nfs/dbraw/zinc/23/26/34/353232634.db2.gz DWGFIGLRQGOOTM-ZCFIWIBFSA-N 0 2 250.220 0.581 20 30 CCEDLN C[N@@H+]1CCN(C(=O)NCc2cccc(C#N)c2)[C@H](C[NH3+])C1 ZINC000557113822 291022734 /nfs/dbraw/zinc/02/27/34/291022734.db2.gz WMPARAOZQUZTEB-CQSZACIVSA-N 0 2 287.367 0.343 20 30 CCEDLN CN1CC[C@@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1=O ZINC000557929780 291047609 /nfs/dbraw/zinc/04/76/09/291047609.db2.gz XFSKELOSDMHRKW-SECBINFHSA-N 0 2 287.323 0.388 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)CC#N ZINC000338262944 355311829 /nfs/dbraw/zinc/31/18/29/355311829.db2.gz XPXLABXZVBSPAE-AOOOYVTPSA-N 0 2 282.296 0.386 20 30 CCEDLN N#Cc1ccnc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000354337749 356393231 /nfs/dbraw/zinc/39/32/31/356393231.db2.gz YJZZKDOVLSLUKV-UHFFFAOYSA-N 0 2 272.268 0.140 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1ccc2nncn2c1 ZINC000359715896 356877202 /nfs/dbraw/zinc/87/72/02/356877202.db2.gz JUQUFFPNYKOQTC-UHFFFAOYSA-N 0 2 293.290 0.876 20 30 CCEDLN N#Cc1ccc(CC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000359820129 356903054 /nfs/dbraw/zinc/90/30/54/356903054.db2.gz RPLAQJQUZIYYIA-UHFFFAOYSA-N 0 2 257.253 0.241 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CC23CCOCC3)c1C#N ZINC000365979860 357181255 /nfs/dbraw/zinc/18/12/55/357181255.db2.gz OVYYREQJPULPEM-JTQLQIEISA-N 0 2 260.297 0.767 20 30 CCEDLN CCN1CCO[C@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)C1 ZINC000377137150 357542376 /nfs/dbraw/zinc/54/23/76/357542376.db2.gz XYDMDNOZLFXCEG-NSHDSACASA-N 0 2 289.339 0.240 20 30 CCEDLN C[C@]1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CCOC1 ZINC000408173062 357952573 /nfs/dbraw/zinc/95/25/73/357952573.db2.gz FCKZSYXXGIGNOA-ZDUSSCGKSA-N 0 2 260.297 0.946 20 30 CCEDLN Cn1ncc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)c1N ZINC000588767924 359336227 /nfs/dbraw/zinc/33/62/27/359336227.db2.gz ANHHHTTUZKRTGL-UHFFFAOYSA-N 0 2 271.284 0.149 20 30 CCEDLN CC[C@H](C#N)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000593688067 360136429 /nfs/dbraw/zinc/13/64/29/360136429.db2.gz HMYKLHKKNYPFJD-RKDXNWHRSA-N 0 2 263.301 0.766 20 30 CCEDLN N#Cc1nc(NC(=O)C2CN(CC(F)(F)F)C2)[nH]c1C#N ZINC000563742088 291249732 /nfs/dbraw/zinc/24/97/32/291249732.db2.gz DYKUKBVMXLYRSB-UHFFFAOYSA-N 0 2 298.228 0.586 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CCC[C@H](CC#N)C2)s1 ZINC000597906110 361281187 /nfs/dbraw/zinc/28/11/87/361281187.db2.gz UUUHRWFXYNAXBM-SECBINFHSA-N 0 2 279.369 0.696 20 30 CCEDLN CCOC(=O)c1c(NS(C)(=O)=O)c(C#N)cn1CC ZINC000564808066 291302617 /nfs/dbraw/zinc/30/26/17/291302617.db2.gz FXYYSKJDODSNNJ-UHFFFAOYSA-N 0 2 285.325 0.928 20 30 CCEDLN C=C[C@@](C)(O)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000614260163 364552177 /nfs/dbraw/zinc/55/21/77/364552177.db2.gz RQBBPGGSSFXART-GFCCVEGCSA-N 0 2 266.301 0.153 20 30 CCEDLN C=C(C)C[C@H](NC(C)=O)C(=O)N=c1cc(C)c(C)n[nH]1 ZINC000622803825 367369296 /nfs/dbraw/zinc/36/92/96/367369296.db2.gz WEQUKRUAHBDGOO-LBPRGKRZSA-N 0 2 276.340 0.925 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)c2cc(C#N)ccn2)[nH]1 ZINC000330760303 203199983 /nfs/dbraw/zinc/19/99/83/203199983.db2.gz LJFBUMVCRDVNLU-UHFFFAOYSA-N 0 2 270.296 0.974 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@]2(C(=O)[O-])CCOC2)nn1 ZINC000656574002 412828663 /nfs/dbraw/zinc/82/86/63/412828663.db2.gz SGNHCPCGLAAFPO-GFCCVEGCSA-N 0 2 266.301 0.188 20 30 CCEDLN N#Cc1nccc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000521645372 285285350 /nfs/dbraw/zinc/28/53/50/285285350.db2.gz GCFYJXCJDQVGGP-QMMMGPOBSA-N 0 2 271.284 0.556 20 30 CCEDLN CCOC(=O)[C@@H](CC)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000411366457 389425889 /nfs/dbraw/zinc/42/58/89/389425889.db2.gz PTSVJPPRLQLMOI-ZETCQYMHSA-N 0 2 275.268 0.681 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)C(=O)OC(C)(C)C)c1C#N ZINC000414258486 389609953 /nfs/dbraw/zinc/60/99/53/389609953.db2.gz MBCXFMSIWBRBID-ZETCQYMHSA-N 0 2 278.312 0.928 20 30 CCEDLN C=CCCOCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000648893718 390437853 /nfs/dbraw/zinc/43/78/53/390437853.db2.gz VKORIQVQXGNLAL-JTQLQIEISA-N 0 2 280.328 0.809 20 30 CCEDLN C=CC[C@H](CO)CNC(=O)c1cccc2[nH]nnc21 ZINC000525870991 390668030 /nfs/dbraw/zinc/66/80/30/390668030.db2.gz FCSTVWWVKXFTDR-VIFPVBQESA-N 0 2 260.297 0.872 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N[C@]1(C#N)CCOC1)c2=O ZINC000358439196 397471245 /nfs/dbraw/zinc/47/12/45/397471245.db2.gz BLAOTLJRMDASNI-ZDUSSCGKSA-N 0 2 287.279 0.086 20 30 CCEDLN C=CC1CCN(C(=O)C(=O)N=c2ncn(C(C)C)[nH]2)CC1 ZINC000651564159 411898678 /nfs/dbraw/zinc/89/86/78/411898678.db2.gz XAPORKGFUOIWED-UHFFFAOYSA-N 0 2 291.355 0.644 20 30 CCEDLN COC(=O)c1sccc1NS(=O)(=O)CC#N ZINC000044509633 175187095 /nfs/dbraw/zinc/18/70/95/175187095.db2.gz UIENLLFCNMGYSN-UHFFFAOYSA-N 0 2 260.296 0.800 20 30 CCEDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N(C)CC#N ZINC000274253609 263022337 /nfs/dbraw/zinc/02/23/37/263022337.db2.gz YYZKRAQBXBRLEC-ZETCQYMHSA-N 0 2 265.235 0.671 20 30 CCEDLN CC1(C)CCCN(C(=O)CSc2n[nH]c(=O)[nH]2)[C@@H]1C#N ZINC000277504150 263041405 /nfs/dbraw/zinc/04/14/05/263041405.db2.gz KMTFHVGDTLSCNP-MRVPVSSYSA-N 0 2 295.368 0.731 20 30 CCEDLN C#CCONC(=O)CN(CCc1ccccc1)C(C)=O ZINC000291202115 263121017 /nfs/dbraw/zinc/12/10/17/263121017.db2.gz HSSZSBDBHBILEY-UHFFFAOYSA-N 0 2 274.320 0.759 20 30 CCEDLN C[C@@H](CC#N)N(C)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000330974161 264101134 /nfs/dbraw/zinc/10/11/34/264101134.db2.gz CFWGRHSHTGXKCN-LURJTMIESA-N 0 2 255.303 0.363 20 30 CCEDLN C#CCO[N-]C(=O)[C@H](c1ccccc1)[NH+]1CCN(C)CC1 ZINC000291248706 264817492 /nfs/dbraw/zinc/81/74/92/264817492.db2.gz LUIRDSCGFNCILV-HNNXBMFYSA-N 0 2 287.363 0.656 20 30 CCEDLN C=C[C@H](CO)NC(=O)C1=NN(c2ccccc2)CC1=O ZINC000356847631 266189067 /nfs/dbraw/zinc/18/90/67/266189067.db2.gz KYJLBDRHFNTCFZ-SNVBAGLBSA-N 0 2 273.292 0.855 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)[nH]c1C#N ZINC000368071187 303216311 /nfs/dbraw/zinc/21/63/11/303216311.db2.gz LYFDDSOQYWSYQD-DKCNOQQISA-N 0 2 271.280 0.907 20 30 CCEDLN C=C(C)C[N@@H+](C)CC(=O)NC[C@@H]1C[NH+](CC(C)C)CCO1 ZINC000181244788 329227784 /nfs/dbraw/zinc/22/77/84/329227784.db2.gz MNNNQRYCYYWLHH-OAHLLOKOSA-N 0 2 297.443 0.967 20 30 CCEDLN CC(C)(CC(=O)Cn1c(=O)[nH]cc(C#N)c1=O)C1CC1 ZINC000581884045 336159286 /nfs/dbraw/zinc/15/92/86/336159286.db2.gz PWTRBJPHDAFRIS-UHFFFAOYSA-N 0 2 275.308 0.804 20 30 CCEDLN C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738462264 581334586 /nfs/dbraw/zinc/33/45/86/581334586.db2.gz XWNBKPHWVWFZLL-AXFHLTTASA-N 0 2 267.329 0.197 20 30 CCEDLN C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738462264 581334588 /nfs/dbraw/zinc/33/45/88/581334588.db2.gz XWNBKPHWVWFZLL-AXFHLTTASA-N 0 2 267.329 0.197 20 30 CCEDLN CCN(CC#N)C(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000739384912 581543767 /nfs/dbraw/zinc/54/37/67/581543767.db2.gz MOGAJWXDNDSRBO-UHFFFAOYSA-N 0 2 282.344 0.433 20 30 CCEDLN CC(C)(C)[C@H](C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000754393307 581589638 /nfs/dbraw/zinc/58/96/38/581589638.db2.gz YYHLIURTBQZJJI-VIFPVBQESA-N 0 2 288.311 0.126 20 30 CCEDLN CC(C)(C)[C@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000754392949 581589655 /nfs/dbraw/zinc/58/96/55/581589655.db2.gz VCEKSIMYXLYOSX-RQJHMYQMSA-N 0 2 268.342 0.597 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738620683 581701190 /nfs/dbraw/zinc/70/11/90/581701190.db2.gz WFGPWWRGCPJSMF-UHIISALHSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738620683 581701191 /nfs/dbraw/zinc/70/11/91/581701191.db2.gz WFGPWWRGCPJSMF-UHIISALHSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(=NN[C@@H](C)CO)c1cc([N+](=O)[O-])ccc1O ZINC000758117045 581722475 /nfs/dbraw/zinc/72/24/75/581722475.db2.gz IQAIVRDKSNGFPF-ZETCQYMHSA-N 0 2 253.258 0.995 20 30 CCEDLN C=CCCCCNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000770081268 581728998 /nfs/dbraw/zinc/72/89/98/581728998.db2.gz GNTHXXDQSSGPCH-UHFFFAOYSA-N 0 2 275.312 0.544 20 30 CCEDLN CNC(=O)C(C#N)=C(O)c1ccc(N2CCOCC2)cc1 ZINC000770105895 581729897 /nfs/dbraw/zinc/72/98/97/581729897.db2.gz KGBGIQZLFTUPGN-CYBMUJFWSA-N 0 2 287.319 0.592 20 30 CCEDLN N#CCN(C(=O)C[C@@H]1SC(=N)NC1=O)C1CC1 ZINC000742580893 581786673 /nfs/dbraw/zinc/78/66/73/581786673.db2.gz ILLQEUXUAPZXIV-ZETCQYMHSA-N 0 2 252.299 0.057 20 30 CCEDLN Cc1csc(C(C#N)C(=O)CN2CCOCC2)n1 ZINC000746368414 581911620 /nfs/dbraw/zinc/91/16/20/581911620.db2.gz WIWQVBHGRBTDNV-JTQLQIEISA-N 0 2 265.338 0.960 20 30 CCEDLN Cc1csc([C@@H](C#N)C(=O)CN2CCOCC2)n1 ZINC000746368414 581911624 /nfs/dbraw/zinc/91/16/24/581911624.db2.gz WIWQVBHGRBTDNV-JTQLQIEISA-N 0 2 265.338 0.960 20 30 CCEDLN COCCNC(=O)C(C#N)=C([O-])c1cc[nH+]c(N(C)C)c1 ZINC000773977881 581950706 /nfs/dbraw/zinc/95/07/06/581950706.db2.gz ZUYBKHUTHYDDEK-LLVKDONJSA-N 0 2 290.323 0.233 20 30 CCEDLN C[N@H+](CC(=O)[O-])CC(=O)N(CCC#N)c1ccccc1 ZINC000737404097 581953747 /nfs/dbraw/zinc/95/37/47/581953747.db2.gz UPWBKNVSHJBRQA-UHFFFAOYSA-N 0 2 275.308 0.950 20 30 CCEDLN C[N@@H+](CC(=O)[O-])CC(=O)N(CCC#N)c1ccccc1 ZINC000737404097 581953750 /nfs/dbraw/zinc/95/37/50/581953750.db2.gz UPWBKNVSHJBRQA-UHFFFAOYSA-N 0 2 275.308 0.950 20 30 CCEDLN C=CCNc1nc(C(=O)OCc2n[nH]c(=O)[nH]2)cs1 ZINC000774900194 582001299 /nfs/dbraw/zinc/00/12/99/582001299.db2.gz LLQNRGZPLVAJPQ-UHFFFAOYSA-N 0 2 281.297 0.922 20 30 CCEDLN C[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774902674 582001807 /nfs/dbraw/zinc/00/18/07/582001807.db2.gz WCPLXDIWVMAPAN-QMMMGPOBSA-N 0 2 288.263 0.893 20 30 CCEDLN C=CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494775 582056040 /nfs/dbraw/zinc/05/60/40/582056040.db2.gz DTXNZJCFXQHCBA-OUAUKWLOSA-N 0 2 269.345 0.750 20 30 CCEDLN C=CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494775 582056042 /nfs/dbraw/zinc/05/60/42/582056042.db2.gz DTXNZJCFXQHCBA-OUAUKWLOSA-N 0 2 269.345 0.750 20 30 CCEDLN CC(=O)c1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n(C)c1 ZINC000751377142 582077538 /nfs/dbraw/zinc/07/75/38/582077538.db2.gz UCLKLSUTWMOXBT-UHFFFAOYSA-N 0 2 282.263 0.946 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000819810965 597642638 /nfs/dbraw/zinc/64/26/38/597642638.db2.gz JDMDQIJDVXGUPJ-AWEZNQCLSA-N 0 2 289.291 0.676 20 30 CCEDLN N#Cc1ccccc1N1CC[NH+](CCNC(=O)[O-])CC1 ZINC000831152438 603454232 /nfs/dbraw/zinc/45/42/32/603454232.db2.gz CVXMMZILBULLLS-UHFFFAOYSA-N 0 2 274.324 0.948 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@@H](O)Cc1ccccc1 ZINC000833965568 605673866 /nfs/dbraw/zinc/67/38/66/605673866.db2.gz BWWGJMRULBZMKJ-HZSPNIEDSA-N 0 2 289.335 0.682 20 30 CCEDLN Cc1cc(C)n(N=Cc2ccn(C)c2)c(=O)c1-c1nn[nH]n1 ZINC000822199158 606624207 /nfs/dbraw/zinc/62/42/07/606624207.db2.gz YLVKDXKTVCBGLU-UHFFFAOYSA-N 0 2 297.322 0.866 20 30 CCEDLN CC(C)C#CC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000854364399 614325835 /nfs/dbraw/zinc/32/58/35/614325835.db2.gz FOLDNUQHKFOAGH-JTQLQIEISA-N 0 2 262.313 0.876 20 30 CCEDLN C#CCN(C(=O)C[C@H]1SC(=N)NC1=O)C(C)C ZINC000928627988 613066491 /nfs/dbraw/zinc/06/64/91/613066491.db2.gz VQINQVMJWKRFIF-MRVPVSSYSA-N 0 2 253.327 0.413 20 30 CCEDLN C#CCN(C(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(C)(C)C ZINC000906269868 613066526 /nfs/dbraw/zinc/06/65/26/613066526.db2.gz RJEPYZIWYBSKKE-UHFFFAOYSA-N 0 2 287.323 0.332 20 30 CCEDLN C#C[C@@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000848286424 613104068 /nfs/dbraw/zinc/10/40/68/613104068.db2.gz FVCYQFVJGOONKD-BDAKNGLRSA-N 0 2 265.338 0.415 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)/C=C\c2ccc(C(=O)[O-])o2)CC1 ZINC000911149976 613204307 /nfs/dbraw/zinc/20/43/07/613204307.db2.gz BXSBRQWEVFDQKB-XQRVVYSFSA-N 0 2 288.303 0.768 20 30 CCEDLN C=CC[C@@H](CC)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000798550851 613401009 /nfs/dbraw/zinc/40/10/09/613401009.db2.gz GMBMDMLWGSLLMF-SECBINFHSA-N 0 2 275.312 0.542 20 30 CCEDLN C=C1[C@@H](C(=O)NOCC2CC2)[C@@H]1C(=O)NOCC1CC1 ZINC000908383764 613418311 /nfs/dbraw/zinc/41/83/11/613418311.db2.gz UXPWWZVXSDVROK-VXGBXAGGSA-N 0 2 280.324 0.704 20 30 CCEDLN C=C[C@H](C)O[N-]C(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000846542664 613484258 /nfs/dbraw/zinc/48/42/58/613484258.db2.gz FWKIOURYOIUYTE-JTQLQIEISA-N 0 2 257.334 0.065 20 30 CCEDLN C=C[C@H](C)O[N-]C(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000846542664 613484257 /nfs/dbraw/zinc/48/42/57/613484257.db2.gz FWKIOURYOIUYTE-JTQLQIEISA-N 0 2 257.334 0.065 20 30 CCEDLN C=CCC[C@H](NC(=O)CCc1[nH]cc[nH+]1)C(=O)[O-] ZINC000909711735 613589540 /nfs/dbraw/zinc/58/95/40/613589540.db2.gz FKBDMMVHPGVGQN-VIFPVBQESA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCN(C(=O)C[C@@H]1SC(=N)NC1=O)[C@@H](C)COC ZINC000855371435 613605130 /nfs/dbraw/zinc/60/51/30/613605130.db2.gz BHLOSQZNNYTHAO-IUCAKERBSA-N 0 2 285.369 0.592 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000909516919 613643658 /nfs/dbraw/zinc/64/36/58/613643658.db2.gz TWSULQFZFRENKV-JTQLQIEISA-N 0 2 263.297 0.545 20 30 CCEDLN CC(C)NC(=O)C[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000826971999 613920134 /nfs/dbraw/zinc/92/01/34/613920134.db2.gz VFYMCZGGGOXYRK-CYBMUJFWSA-N 0 2 275.308 0.798 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CC(CC#N)C1 ZINC000855473161 614163895 /nfs/dbraw/zinc/16/38/95/614163895.db2.gz AMOLIDCXXGGTNB-UHFFFAOYSA-N 0 2 277.246 0.816 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)OCCOCCC#N ZINC000815238518 614164449 /nfs/dbraw/zinc/16/44/49/614164449.db2.gz BRBSJFNSBNKPFI-UHFFFAOYSA-N 0 2 296.245 0.917 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825995472 614286314 /nfs/dbraw/zinc/28/63/14/614286314.db2.gz QGOIILWPOFLOGQ-SWHYSGLUSA-N 0 2 299.346 0.928 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825995472 614286318 /nfs/dbraw/zinc/28/63/18/614286318.db2.gz QGOIILWPOFLOGQ-SWHYSGLUSA-N 0 2 299.346 0.928 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000819832226 614719075 /nfs/dbraw/zinc/71/90/75/614719075.db2.gz AKMNHEJXUPAULG-CQSZACIVSA-N 0 2 297.355 0.218 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCC[N@H+]1CCOCC1(C)C ZINC000819832226 614719079 /nfs/dbraw/zinc/71/90/79/614719079.db2.gz AKMNHEJXUPAULG-CQSZACIVSA-N 0 2 297.355 0.218 20 30 CCEDLN CCONC(=O)CN[C@@H](C(=O)OC)c1cccc(C#N)c1 ZINC000844632385 615376057 /nfs/dbraw/zinc/37/60/57/615376057.db2.gz NQVLXWWSXVBUGY-CYBMUJFWSA-N 0 2 291.307 0.430 20 30 CCEDLN CO[C@@H](C)CS(=O)(=O)Nc1c(C#N)c(C)nn1C ZINC000903173742 617159849 /nfs/dbraw/zinc/15/98/49/617159849.db2.gz VFXSFGGDQJQLLS-ZETCQYMHSA-N 0 2 272.330 0.377 20 30 CCEDLN Cc1csc(C(C#N)C(=O)C2CN(S(C)(=O)=O)C2)n1 ZINC000892417499 623195746 /nfs/dbraw/zinc/19/57/46/623195746.db2.gz JOIVJCMYFJPAEH-SECBINFHSA-N 0 2 299.377 0.519 20 30 CCEDLN N=C1NC(=O)[C@@H](CC(=O)NCC#C[C@H]2CCCCO2)S1 ZINC000891129126 624733028 /nfs/dbraw/zinc/73/30/28/624733028.db2.gz ZGHMQYREVNWSET-NXEZZACHSA-N 0 2 295.364 0.232 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CCCC3(CCC3)O2)c1=O ZINC000901567052 634260584 /nfs/dbraw/zinc/26/05/84/634260584.db2.gz XPRLLLIGPAIHAU-NSHDSACASA-N 0 2 275.308 0.900 20 30 CCEDLN C#C[C@@H](C)OC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000174467785 637260284 /nfs/dbraw/zinc/26/02/84/637260284.db2.gz GKDCUHQYDXZDTN-MRVPVSSYSA-N 0 2 259.265 0.438 20 30 CCEDLN C=C1CC(C)(C(=O)N[C@@H]2CCN(Cc3n[nH]c(=O)[nH]3)C2)C1 ZINC001015677330 650606919 /nfs/dbraw/zinc/60/69/19/650606919.db2.gz VEXJCAVNFCMLEP-SNVBAGLBSA-N 0 2 291.355 0.557 20 30 CCEDLN Cc1csc([C@@H](C#N)C(=O)CCn2ncn(C)c2=O)n1 ZINC000815898150 641128595 /nfs/dbraw/zinc/12/85/95/641128595.db2.gz UTQDAFLTWYPJAG-VIFPVBQESA-N 0 2 291.336 0.613 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)[C@@H]1CCCc2[nH]ncc21 ZINC000816757912 641213217 /nfs/dbraw/zinc/21/32/17/641213217.db2.gz DTOHQNDNTMCFRL-KCJUWKMLSA-N 0 2 278.312 0.326 20 30 CCEDLN Cc1n[nH]c(C(=O)N[C@@H]2CCCN(O)C2=O)c1C ZINC000820482718 641511182 /nfs/dbraw/zinc/51/11/82/641511182.db2.gz QNZYBTKWOQUQMP-MRVPVSSYSA-N 0 2 252.274 0.137 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000844018353 643145537 /nfs/dbraw/zinc/14/55/37/643145537.db2.gz MAXFENDDZQNZJY-HTRCEHHLSA-N 0 2 254.183 0.764 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC000844018353 643145545 /nfs/dbraw/zinc/14/55/45/643145545.db2.gz MAXFENDDZQNZJY-HTRCEHHLSA-N 0 2 254.183 0.764 20 30 CCEDLN N#C[C@H]1CN(C(=O)C2=NN(c3ccccc3)CC2=O)CCO1 ZINC000173162021 643616810 /nfs/dbraw/zinc/61/68/10/643616810.db2.gz VCZBEICZKUSLCM-LBPRGKRZSA-N 0 2 298.302 0.942 20 30 CCEDLN Cc1cc(C(C#N)C(=O)[C@@H]2COC(=O)N2)nc(C)n1 ZINC000860465653 644803569 /nfs/dbraw/zinc/80/35/69/644803569.db2.gz LYKMFPYTHGICOM-WPRPVWTQSA-N 0 2 260.253 0.378 20 30 CCEDLN Cc1cc([C@H](C#N)C(=O)[C@@H]2COC(=O)N2)nc(C)n1 ZINC000860465653 644803574 /nfs/dbraw/zinc/80/35/74/644803574.db2.gz LYKMFPYTHGICOM-WPRPVWTQSA-N 0 2 260.253 0.378 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2ncncc2C#N)C1 ZINC000866284838 645512664 /nfs/dbraw/zinc/51/26/64/645512664.db2.gz UAQZYEBASSJORK-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN CN(C[C@H]1CCN1CC#N)C(=O)C(F)C(F)(F)F ZINC001234423284 806242839 /nfs/dbraw/zinc/24/28/39/806242839.db2.gz DUQWBSWLUPWBIT-HTQZYQBOSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(C[C@H]1CCN1CC#N)C(=O)[C@@H](F)C(F)(F)F ZINC001234423284 806242845 /nfs/dbraw/zinc/24/28/45/806242845.db2.gz DUQWBSWLUPWBIT-HTQZYQBOSA-N 0 2 267.226 0.943 20 30 CCEDLN CC#CC[NH+]1CCC(C)(NC(=O)Cc2c[nH+]cn2C)CC1 ZINC001278088096 806655449 /nfs/dbraw/zinc/65/54/49/806655449.db2.gz NJCQZVSTWWNQHG-UHFFFAOYSA-N 0 2 288.395 0.957 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCCC2(C)C)c(C#N)c1=O ZINC001120821558 798943591 /nfs/dbraw/zinc/94/35/91/798943591.db2.gz MQMAPXWCPUIXGF-VIFPVBQESA-N 0 2 262.313 0.936 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC[C@@H]2CCCCO2)c(C#N)c1=O ZINC001120919388 798962114 /nfs/dbraw/zinc/96/21/14/798962114.db2.gz VEIBPZFAHZQKOI-JTQLQIEISA-N 0 2 292.339 0.706 20 30 CCEDLN CCO[C@@H]1[C@H](C)[C@@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001122814135 799300076 /nfs/dbraw/zinc/30/00/76/799300076.db2.gz OZPVAOQUGJDWDE-BSTOTGJRSA-N 0 2 275.308 0.983 20 30 CCEDLN Cn1c(Cl)cnc1[C@H](C#N)C(=O)[C@@H]1COC(=O)N1 ZINC001123335949 799391075 /nfs/dbraw/zinc/39/10/75/799391075.db2.gz AGOIIRNITXIOEO-RITPCOANSA-N 0 2 268.660 0.358 20 30 CCEDLN C=CCC[C@@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000316044412 804667568 /nfs/dbraw/zinc/66/75/68/804667568.db2.gz LCPQBWVAHYGXSQ-SNVBAGLBSA-N 0 2 266.301 0.602 20 30 CCEDLN O=C1C=C[C@H](Oc2[nH]c(=O)nnc2Br)C1 ZINC001227066318 805316469 /nfs/dbraw/zinc/31/64/69/805316469.db2.gz HZMXYXGPWJXMPJ-YFKPBYRVSA-N 0 2 272.058 0.616 20 30 CCEDLN CC[C@@H](C#CC(=O)OC)Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227072466 805319067 /nfs/dbraw/zinc/31/90/67/805319067.db2.gz DTWHVUUZPVSYBO-ZETCQYMHSA-N 0 2 276.252 0.392 20 30 CCEDLN N#CCN1CC[C@@H](Oc2[nH]c(=O)nc3nc[nH]c32)C1 ZINC001227071432 805319303 /nfs/dbraw/zinc/31/93/03/805319303.db2.gz YOIMCQDBXLICSR-SSDOTTSWSA-N 0 2 260.257 0.035 20 30 CCEDLN C#C[C@@H](Oc1[nH]c(=O)nc2cccnc21)C(=O)OCC ZINC001228005489 805407417 /nfs/dbraw/zinc/40/74/17/805407417.db2.gz SMDIMHSZWMEMOO-SECBINFHSA-N 0 2 273.248 0.674 20 30 CCEDLN N#Cc1cc(S(=O)(=O)Nc2nnco2)ccc1F ZINC001259411229 808757760 /nfs/dbraw/zinc/75/77/60/808757760.db2.gz POWSREJNXMCKIO-UHFFFAOYSA-N 0 2 268.229 0.881 20 30 CCEDLN C#CC[N@H+]1CC[C@@H](CNC(=O)[C@H]2CCn3c[nH+]cc3C2)C1 ZINC001028638264 813087442 /nfs/dbraw/zinc/08/74/42/813087442.db2.gz FEZINKALTUJWJM-KBPBESRZSA-N 0 2 286.379 0.517 20 30 CCEDLN C#CCN1C[C@@H](NC(=O)C(F)C(F)(F)F)[C@H](OC)C1 ZINC001212303684 817359043 /nfs/dbraw/zinc/35/90/43/817359043.db2.gz JMGFDJXTEOYVPC-IWSPIJDZSA-N 0 2 282.237 0.335 20 30 CCEDLN CC#CC[NH2+][C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2c[nH+]cn2C)C1 ZINC001185749819 844459416 /nfs/dbraw/zinc/45/94/16/844459416.db2.gz NGQBYXUYAONXDW-MGPQQGTHSA-N 0 2 286.379 0.737 20 30 CCEDLN C=CC[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1CCC[NH+]1C)C2 ZINC001095240880 842123753 /nfs/dbraw/zinc/12/37/53/842123753.db2.gz IEKYLMWWOWICIQ-RFGFWPKPSA-N 0 2 263.385 0.988 20 30 CCEDLN N#Cc1ccccc1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC001181804007 843619607 /nfs/dbraw/zinc/61/96/07/843619607.db2.gz JBFXESHOMZHRQH-UHFFFAOYSA-N 0 2 257.253 0.241 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)CC2CCCC2)CCC1=O ZINC001191515511 845670475 /nfs/dbraw/zinc/67/04/75/845670475.db2.gz ZMELMNSFWLPHTK-LLVKDONJSA-N 0 2 270.354 0.921 20 30 CCEDLN C=CCC[N@H+]1C[C@@H](O)[C@H](NC(=O)CCc2[nH]cc[nH+]2)C1 ZINC001192581008 845878110 /nfs/dbraw/zinc/87/81/10/845878110.db2.gz QILOXAMLFUPPIW-VXGBXAGGSA-N 0 2 278.356 0.080 20 30 CCEDLN CCOC(=O)[C@H](C#N)NC(=O)c1ccc(F)c(F)c1O ZINC001192812043 845914138 /nfs/dbraw/zinc/91/41/38/845914138.db2.gz ZUYICRZBSSCHIO-QMMMGPOBSA-N 0 2 284.218 0.855 20 30 CCEDLN CCOC(=O)[C@H](C#N)NC(=O)c1cc(F)c(O)cc1F ZINC001192876059 845920640 /nfs/dbraw/zinc/92/06/40/845920640.db2.gz JGYZANAIUDOFQW-VIFPVBQESA-N 0 2 284.218 0.855 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cnc(OCC2CC2)nc1 ZINC001193112431 845981027 /nfs/dbraw/zinc/98/10/27/845981027.db2.gz SYDSLJKXGUDIJX-MRVPVSSYSA-N 0 2 282.325 0.919 20 30 CCEDLN C#Cc1cnc(NS(=O)(=O)C[C@@H]2CCCO2)c(C#C)n1 ZINC001193208334 846020466 /nfs/dbraw/zinc/02/04/66/846020466.db2.gz UZRPGIJKZJFEJJ-NSHDSACASA-N 0 2 291.332 0.360 20 30 CCEDLN COC(=O)CNC(=S)Nc1cc(C#N)c(F)cc1O ZINC001197195509 846870002 /nfs/dbraw/zinc/87/00/02/846870002.db2.gz JRQINNOYIMSFKL-UHFFFAOYSA-N 0 2 283.284 0.862 20 30 CCEDLN C#CC[N@H+]1CC[C@H]2CCN(C(=O)CCn3cc[nH+]c3)C[C@@H]21 ZINC001042173121 850587217 /nfs/dbraw/zinc/58/72/17/850587217.db2.gz LVURTAMNOWHJMJ-GJZGRUSLSA-N 0 2 286.379 0.829 20 30 CCEDLN CON=CC(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 ZINC000803408198 852198969 /nfs/dbraw/zinc/19/89/69/852198969.db2.gz CQJVWKSJIQTMFY-UHFFFAOYSA-N 0 2 261.241 0.748 20 30 CCEDLN C[C@]1(NC(=O)C#CC2CC2)CC[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001324615481 912941065 /nfs/dbraw/zinc/94/10/65/912941065.db2.gz OZKMEHMGIKNCSY-AWEZNQCLSA-N 0 2 289.339 0.004 20 30 CCEDLN C[C@]1(NC(=O)C#CC2CC2)CC[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001324615481 912941077 /nfs/dbraw/zinc/94/10/77/912941077.db2.gz OZKMEHMGIKNCSY-AWEZNQCLSA-N 0 2 289.339 0.004 20 30 CCEDLN C=CC[N@@H+]1CCO[C@](C)(CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001107869668 897403998 /nfs/dbraw/zinc/40/39/98/897403998.db2.gz FNXGZWQHBLXIGS-CQSZACIVSA-N 0 2 294.355 0.430 20 30 CCEDLN C=CC[N@H+]1CCO[C@](C)(CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001107869668 897404005 /nfs/dbraw/zinc/40/40/05/897404005.db2.gz FNXGZWQHBLXIGS-CQSZACIVSA-N 0 2 294.355 0.430 20 30 CCEDLN N#Cc1ccc(C(=O)N2CC[C@H](c3nn[nH]n3)C2)cc1O ZINC001412494166 901768603 /nfs/dbraw/zinc/76/86/03/901768603.db2.gz XMDZPFYXPDOHGR-JTQLQIEISA-N 0 2 284.279 0.407 20 30 CCEDLN C[C@@H](CNC(=O)C#CC1CC1)NC(=O)C(F)C(F)(F)F ZINC001284234098 905213050 /nfs/dbraw/zinc/21/30/50/905213050.db2.gz QSEKNMYZCRAONQ-XVKPBYJWSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@@H](CNC(=O)C#CC1CC1)NC(=O)[C@H](F)C(F)(F)F ZINC001284234098 905213067 /nfs/dbraw/zinc/21/30/67/905213067.db2.gz QSEKNMYZCRAONQ-XVKPBYJWSA-N 0 2 294.248 0.921 20 30 CCEDLN CCCN(c1[nH]c(=O)n(C)c(=O)c1C#N)C(C)C ZINC001337207789 921216937 /nfs/dbraw/zinc/21/69/37/921216937.db2.gz HCNSCKMHOWADTL-UHFFFAOYSA-N 0 2 250.302 0.570 20 30 CCEDLN N#Cc1cccc(ONC(=O)c2cnncc2O)c1 ZINC001302374071 908017360 /nfs/dbraw/zinc/01/73/60/908017360.db2.gz RLMCYFUJNLLWOS-UHFFFAOYSA-N 0 2 256.221 0.778 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2noc(-c3ccccc3)n2)c1=O ZINC001307359668 908307416 /nfs/dbraw/zinc/30/74/16/908307416.db2.gz NVLZPQNDSWGPKL-UHFFFAOYSA-N 0 2 295.258 0.507 20 30 CCEDLN C=CCCCC(=O)N[C@H]1CC[N@H+](Cc2n[nH]c(=O)[n-]2)[C@@H]1C ZINC001316790734 908771770 /nfs/dbraw/zinc/77/17/70/908771770.db2.gz KXHSLEWGVMYAAQ-MNOVXSKESA-N 0 2 293.371 0.946 20 30 CCEDLN C=CCCCC(=O)N[C@H]1CC[N@@H+](Cc2n[nH]c(=O)[n-]2)[C@@H]1C ZINC001316790734 908771787 /nfs/dbraw/zinc/77/17/87/908771787.db2.gz KXHSLEWGVMYAAQ-MNOVXSKESA-N 0 2 293.371 0.946 20 30 CCEDLN N#Cc1cccc(C2(C(=O)NOCC(N)=O)CC2)c1 ZINC001319783833 910295379 /nfs/dbraw/zinc/29/53/79/910295379.db2.gz HMHRKISBFKMYRY-UHFFFAOYSA-N 0 2 259.265 0.123 20 30 CCEDLN C=CCn1cc(C(=O)NCCc2n[nH]c(=S)o2)nn1 ZINC001329543675 915998677 /nfs/dbraw/zinc/99/86/77/915998677.db2.gz XIMXUKCGTGGYGY-UHFFFAOYSA-N 0 2 280.313 0.108 20 30 CCEDLN CC[C@H](CSC)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336579554 920851831 /nfs/dbraw/zinc/85/18/31/920851831.db2.gz WTFCAVKXIWSION-SSDOTTSWSA-N 0 2 268.342 0.499 20 30 CCEDLN CC[C@@H](CSC)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336579555 920851983 /nfs/dbraw/zinc/85/19/83/920851983.db2.gz WTFCAVKXIWSION-ZETCQYMHSA-N 0 2 268.342 0.499 20 30 CCEDLN Cn1c(=O)[nH]c(N2C[C@@H]3CCC[C@@H]3C2)c(C#N)c1=O ZINC001336728829 920958475 /nfs/dbraw/zinc/95/84/75/920958475.db2.gz GCPGMYBCGCGKFY-DTORHVGOSA-N 0 2 260.297 0.182 20 30 CCEDLN CC[C@H](C)CCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339769017 921823078 /nfs/dbraw/zinc/82/30/78/921823078.db2.gz DJVLMSBEUNEGTL-QMMMGPOBSA-N 0 2 250.302 0.793 20 30 CCEDLN N#Cc1ccc(C(=O)NC2(c3nn[nH]n3)CCC2)cc1O ZINC001419164178 922681820 /nfs/dbraw/zinc/68/18/20/922681820.db2.gz RWAPFGFJEXPANL-UHFFFAOYSA-N 0 2 284.279 0.586 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1ccnn1C ZINC001342589465 923017698 /nfs/dbraw/zinc/01/76/98/923017698.db2.gz CXMVJFMSIGWSJE-NSHDSACASA-N 0 2 285.307 0.678 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCC(=O)C1 ZINC001343385174 923293182 /nfs/dbraw/zinc/29/31/82/923293182.db2.gz JPELQDHPZJOTOU-WPRPVWTQSA-N 0 2 259.265 0.681 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCc1ccccn1 ZINC001344045525 923536254 /nfs/dbraw/zinc/53/62/54/923536254.db2.gz UVOFYOYZMINPCG-GFCCVEGCSA-N 0 2 298.302 0.923 20 30 CCEDLN Cc1nn(C)cc1[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363138132 928908913 /nfs/dbraw/zinc/90/89/13/928908913.db2.gz RAFAVCMCTRGSRP-SSDOTTSWSA-N 0 2 288.311 0.160 20 30 CCEDLN C[C@@H](NC(=O)[C@@H](C)n1cnc(C#N)n1)c1nn(C)cc1O ZINC001363664243 929467010 /nfs/dbraw/zinc/46/70/10/929467010.db2.gz JWUQMSUSFSJLAM-HTQZYQBOSA-N 0 2 289.299 0.027 20 30 CCEDLN N#CCc1ccccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001445412957 930127271 /nfs/dbraw/zinc/12/72/71/930127271.db2.gz JHGCYNKVMBDRTL-UHFFFAOYSA-N 0 2 257.253 0.506 20 30 CCEDLN CCCN(CCNC(=O)c1[nH]ncc1F)C(=O)[C@@H](C)C#N ZINC001374168368 930439799 /nfs/dbraw/zinc/43/97/99/930439799.db2.gz KAZQKQHSVGDZEA-VIFPVBQESA-N 0 2 295.318 0.677 20 30 CCEDLN C=CCN1CCN(C[N@@H+](C)[C@H](CC)C(=O)[O-])C1=O ZINC001588465387 958502186 /nfs/dbraw/zinc/50/21/86/958502186.db2.gz HLSTWAYEKSDYGA-SNVBAGLBSA-N 0 2 255.318 0.663 20 30 CCEDLN C=CCN1CCN(C[N@H+](C)[C@H](CC)C(=O)[O-])C1=O ZINC001588465387 958502195 /nfs/dbraw/zinc/50/21/95/958502195.db2.gz HLSTWAYEKSDYGA-SNVBAGLBSA-N 0 2 255.318 0.663 20 30 CCEDLN C[N@@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@H]1CCC[C@@H]1C#N ZINC001604101990 972503973 /nfs/dbraw/zinc/50/39/73/972503973.db2.gz FPSUHICNZYIEQL-OUAUKWLOSA-N 0 2 265.313 0.296 20 30 CCEDLN C[N@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@H]1CCC[C@@H]1C#N ZINC001604101990 972503980 /nfs/dbraw/zinc/50/39/80/972503980.db2.gz FPSUHICNZYIEQL-OUAUKWLOSA-N 0 2 265.313 0.296 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@H](NC(=O)CNC(=O)[O-])[C@H]1C ZINC001573344423 962918302 /nfs/dbraw/zinc/91/83/02/962918302.db2.gz XMRKFHCKXHOOCC-BDAKNGLRSA-N 0 2 275.736 0.586 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@H](NC(=O)CNC(=O)[O-])[C@H]1C ZINC001573344423 962918311 /nfs/dbraw/zinc/91/83/11/962918311.db2.gz XMRKFHCKXHOOCC-BDAKNGLRSA-N 0 2 275.736 0.586 20 30 CCEDLN C#C[C@@H]([NH2+]Cc1cnc(C(=O)[O-])cn1)[C@H]1CCCO1 ZINC001588377087 983355059 /nfs/dbraw/zinc/35/50/59/983355059.db2.gz IXEZTAHJISCWPM-ZYHUDNBSSA-N 0 2 261.281 0.445 20 30 CCEDLN C=CCCC[C@H](NC(=O)C[C@@H]([NH3+])C(F)F)C(=O)[O-] ZINC001588789638 984199953 /nfs/dbraw/zinc/19/99/53/984199953.db2.gz GWVRRRCNFRGCIR-SFYZADRCSA-N 0 2 264.272 0.895 20 30 CCEDLN C=CCCOCC(=O)N[C@@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588810312 984266311 /nfs/dbraw/zinc/26/63/11/984266311.db2.gz IKANRHYZGVDIJJ-JTQLQIEISA-N 0 2 267.285 0.045 20 30 CCEDLN C[C@@H](C(=O)N(CC#N)CCC(=O)[O-])n1cc[nH+]c1 ZINC001589341647 986254675 /nfs/dbraw/zinc/25/46/75/986254675.db2.gz KCUJAOMEOVIKOP-VIFPVBQESA-N 0 2 250.258 0.271 20 30 CCEDLN CC(C)C[C@@H](C(=O)N(CC#N)CC(=O)[O-])n1cc[nH+]c1 ZINC001591118182 991781829 /nfs/dbraw/zinc/78/18/29/991781829.db2.gz NHSHIWZYUGLXPJ-NSHDSACASA-N 0 2 278.312 0.907 20 30 CCEDLN CN(CC[NH+]1CCOCC1)c1ccc(C(=O)[O-])nc1C#N ZINC001598489166 992257701 /nfs/dbraw/zinc/25/77/01/992257701.db2.gz XKHJGPCIQKSSSX-UHFFFAOYSA-N 0 2 290.323 0.420 20 30 CCEDLN CCN(CC)C(=O)CCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000125203257 187174417 /nfs/dbraw/zinc/17/44/17/187174417.db2.gz GNBJCPLNXMQMBE-UHFFFAOYSA-N 0 2 288.311 0.740 20 30 CCEDLN N#Cc1ncn(CC(=O)Nc2ccc3nn[nH]c3c2)n1 ZINC000337757946 214248405 /nfs/dbraw/zinc/24/84/05/214248405.db2.gz ULMDHEKUMMPYSC-UHFFFAOYSA-N 0 2 268.240 0.060 20 30 CCEDLN CN(Cc1[nH+]ccn1C)C(=O)N=c1cn[n-]s1 ZINC000330258402 530027602 /nfs/dbraw/zinc/02/76/02/530027602.db2.gz MIPVEEBXWCTPES-UHFFFAOYSA-N 0 2 252.303 0.949 20 30 CCEDLN N#Cc1ccnc(NCc2n[nH]c(=O)[nH]2)c1Cl ZINC000342501139 137097653 /nfs/dbraw/zinc/09/76/53/137097653.db2.gz AEXRYFRADAZCJD-UHFFFAOYSA-N 0 2 250.649 0.464 20 30 CCEDLN C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](c2n[n-]c(=N)o2)C1 ZINC000602892375 362868067 /nfs/dbraw/zinc/86/80/67/362868067.db2.gz OEMSLAVBCBNPAT-RKDXNWHRSA-N 0 2 266.301 0.389 20 30 CCEDLN C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H](c2n[n-]c(=N)o2)C1 ZINC000602892375 362868071 /nfs/dbraw/zinc/86/80/71/362868071.db2.gz OEMSLAVBCBNPAT-RKDXNWHRSA-N 0 2 266.301 0.389 20 30 CCEDLN N#Cc1c(N)n[nH]c1CCCNc1[nH+]cccc1C(=O)[O-] ZINC000604455606 363197204 /nfs/dbraw/zinc/19/72/04/363197204.db2.gz DNASZDBOMDJETE-UHFFFAOYSA-N 0 2 286.295 0.832 20 30 CCEDLN C[C@H]1CCCN(C(=O)C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000282839958 353455865 /nfs/dbraw/zinc/45/58/65/353455865.db2.gz KPBICUNLIUDYKZ-QMMMGPOBSA-N 0 2 286.295 0.350 20 30 CCEDLN Cc1ccc(C#N)cc1NC(=O)N1CC[N@@H+](C)C[C@H]1C[NH3+] ZINC000556947853 291018010 /nfs/dbraw/zinc/01/80/10/291018010.db2.gz XFMRXPZKIWRVJP-CYBMUJFWSA-N 0 2 287.367 0.973 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCC[C@@H](C(N)=O)C2)[nH]c1C#N ZINC000348728451 355965748 /nfs/dbraw/zinc/96/57/48/355965748.db2.gz LAVCFPXQVAMUER-HTQZYQBOSA-N 0 2 286.295 0.383 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)c1C#N ZINC000356165115 356714998 /nfs/dbraw/zinc/71/49/98/356714998.db2.gz MMVSXSDXFDULSC-ATZCPNFKSA-N 0 2 276.296 0.002 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1C#N ZINC000377600210 357593613 /nfs/dbraw/zinc/59/36/13/357593613.db2.gz IXFYRSJFCOIYLD-GFCCVEGCSA-N 0 2 296.286 0.732 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N2CC(C)(O)C2)cc1C#N ZINC000407983894 357850349 /nfs/dbraw/zinc/85/03/49/357850349.db2.gz GCOHZOOCQOGPHW-UHFFFAOYSA-N 0 2 279.321 0.588 20 30 CCEDLN CCO[C@@H]1C[C@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000588767371 359336068 /nfs/dbraw/zinc/33/60/68/359336068.db2.gz YRBUAGGBKLZKFD-PSASIEDQSA-N 0 2 260.297 0.944 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC000592850070 359954051 /nfs/dbraw/zinc/95/40/51/359954051.db2.gz PMIYLIJXTFICPX-ZDUSSCGKSA-N 0 2 291.263 0.791 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000598735115 361501100 /nfs/dbraw/zinc/50/11/00/361501100.db2.gz OSRSJLLMECJZOY-MYJAWHEDSA-N 0 2 258.281 0.412 20 30 CCEDLN CO[C@@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)[C@@H]1CCOC1 ZINC000598733795 361501196 /nfs/dbraw/zinc/50/11/96/361501196.db2.gz FIOZFLCQDYUTLI-BXKDBHETSA-N 0 2 290.323 0.571 20 30 CCEDLN C=CC(C)(C)CCNC(=O)C(=O)N=c1nc(C)n(C)[nH]1 ZINC000627686003 369076603 /nfs/dbraw/zinc/07/66/03/369076603.db2.gz PUQKJHQIADYQDD-UHFFFAOYSA-N 0 2 279.344 0.202 20 30 CCEDLN O=S(=O)(NCC#CCO)c1onc(C2CC2)c1Cl ZINC000632515621 371116872 /nfs/dbraw/zinc/11/68/72/371116872.db2.gz HLOMEKZADHOXKY-UHFFFAOYSA-N 0 2 290.728 0.479 20 30 CCEDLN C=CCN(C(=O)N=c1ccc(C(=O)NC)n[nH]1)C1CC1 ZINC000640325836 376320427 /nfs/dbraw/zinc/32/04/27/376320427.db2.gz JVVKOPKGFGBVOE-UHFFFAOYSA-N 0 2 275.312 0.440 20 30 CCEDLN COC(=O)C[C@@H](C)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000289367278 197315291 /nfs/dbraw/zinc/31/52/91/197315291.db2.gz ZIUAZQDXGNFXLE-ZETCQYMHSA-N 0 2 275.268 0.681 20 30 CCEDLN Cn1nnc2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc21 ZINC000183449844 388755146 /nfs/dbraw/zinc/75/51/46/388755146.db2.gz CCSKHGRIFGDVLT-UHFFFAOYSA-N 0 2 292.262 0.687 20 30 CCEDLN C[C@@H]1CCCN1S(=O)(=O)Nc1nn(C)cc1C#N ZINC000185268409 388797146 /nfs/dbraw/zinc/79/71/46/388797146.db2.gz OSZXYJWADVSWII-MRVPVSSYSA-N 0 2 269.330 0.433 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1cc(N2CCOCC2)ccn1 ZINC000190711601 388997753 /nfs/dbraw/zinc/99/77/53/388997753.db2.gz MFINMYFRLYUWKF-GFCCVEGCSA-N 0 2 291.351 0.585 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCC(=O)[C@@H](C)C2)c1C#N ZINC000357262438 389132327 /nfs/dbraw/zinc/13/23/27/389132327.db2.gz SDIQNBTYJXMRIN-IONNQARKSA-N 0 2 260.297 0.956 20 30 CCEDLN C[C@H](C#N)C(=O)NCC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000343024766 389256428 /nfs/dbraw/zinc/25/64/28/389256428.db2.gz CBAVDHHEBRJXCR-GFCCVEGCSA-N 0 2 292.383 0.207 20 30 CCEDLN Cc1[nH]ncc1CCCNC(=O)CCNC(=O)[C@@H](C)C#N ZINC000350090272 389486451 /nfs/dbraw/zinc/48/64/51/389486451.db2.gz SBRSEQFROVPWMC-JTQLQIEISA-N 0 2 291.355 0.433 20 30 CCEDLN N#CCCn1ccc(NS(=O)(=O)C[C@H]2CCCO2)n1 ZINC000172370095 389488111 /nfs/dbraw/zinc/48/81/11/389488111.db2.gz SVPVNSVRFJYMGM-SNVBAGLBSA-N 0 2 284.341 0.717 20 30 CCEDLN Cn1nccc1NS(=O)(=O)c1ccc(C#N)nc1 ZINC000165823546 389440089 /nfs/dbraw/zinc/44/00/89/389440089.db2.gz OEWWMJGMNNAYDQ-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN C=CC[C@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000351255922 389571024 /nfs/dbraw/zinc/57/10/24/389571024.db2.gz UTOGQYNKQHRENH-SECBINFHSA-N 0 2 267.333 0.514 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NCc2ccc(C#N)cc2)s1 ZINC000352472966 389816869 /nfs/dbraw/zinc/81/68/69/389816869.db2.gz MRHKSJPRLMCTIF-UHFFFAOYSA-N 0 2 287.348 0.732 20 30 CCEDLN CN(CC1CC1)S(=O)(=O)Nc1nn(C)cc1C#N ZINC000447401382 389954070 /nfs/dbraw/zinc/95/40/70/389954070.db2.gz XZBNWMUPYWNPCY-UHFFFAOYSA-N 0 2 269.330 0.290 20 30 CCEDLN N#CC1(CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC1 ZINC000583671883 390304435 /nfs/dbraw/zinc/30/44/35/390304435.db2.gz AGWAFFYTMHQOKH-UHFFFAOYSA-N 0 2 285.263 0.470 20 30 CCEDLN C=CCCC(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000263839903 131343482 /nfs/dbraw/zinc/34/34/82/131343482.db2.gz SDQSDQTYABLGAZ-UHFFFAOYSA-N 0 2 276.343 0.814 20 30 CCEDLN Cc1oc(NC(=O)C[N@H+](C)CC(=O)[O-])c(C#N)c1C ZINC000035304891 172118396 /nfs/dbraw/zinc/11/83/96/172118396.db2.gz UKQNDQHHRSPFRC-UHFFFAOYSA-N 0 2 265.269 0.723 20 30 CCEDLN Cc1oc(NC(=O)C[N@@H+](C)CC(=O)[O-])c(C#N)c1C ZINC000035304891 172118397 /nfs/dbraw/zinc/11/83/97/172118397.db2.gz UKQNDQHHRSPFRC-UHFFFAOYSA-N 0 2 265.269 0.723 20 30 CCEDLN O=C(CSc1n[nH]c(=O)[nH]1)NC[C@H]1CCCC1=O ZINC000330070994 228032815 /nfs/dbraw/zinc/03/28/15/228032815.db2.gz XQZFOGLCIGINQB-ZCFIWIBFSA-N 0 2 270.314 0.928 20 30 CCEDLN Cn1nccc1S(=O)(=O)Nc1ncc(C#N)s1 ZINC000610725346 420494892 /nfs/dbraw/zinc/49/48/92/420494892.db2.gz XSVCRRCCPBHLOZ-UHFFFAOYSA-N 0 2 269.311 0.549 20 30 CCEDLN C=C(C)COCCNS(=O)(=O)NCC(F)(F)F ZINC000126782189 260358341 /nfs/dbraw/zinc/35/83/41/260358341.db2.gz UTHMJEARKAPQBD-UHFFFAOYSA-N 0 2 276.280 0.565 20 30 CCEDLN N#C[C@H]1CN(C(=O)c2cccc(O)c2[N+](=O)[O-])CCO1 ZINC000281071294 263066310 /nfs/dbraw/zinc/06/63/10/263066310.db2.gz ZTLKDSYWJOMSEW-QMMMGPOBSA-N 0 2 277.236 0.665 20 30 CCEDLN COCc1nnc([C@@H]2CCCCN2CC(=O)NCC#N)[nH]1 ZINC000330826495 264048343 /nfs/dbraw/zinc/04/83/43/264048343.db2.gz FRUHDLNBGXBWQK-JTQLQIEISA-N 0 2 292.343 0.118 20 30 CCEDLN CCN(C[C@H](C)C#N)S(=O)(=O)NCC(F)(F)F ZINC000126927131 264239128 /nfs/dbraw/zinc/23/91/28/264239128.db2.gz XVJJISPLKYOZHC-SSDOTTSWSA-N 0 2 273.280 0.865 20 30 CCEDLN C[N@@H+]1CCO[C@H]2CN(C(=O)N=c3cn[n-]s3)C[C@@H]21 ZINC000330269916 290119929 /nfs/dbraw/zinc/11/99/29/290119929.db2.gz SOXGYABGTSCCKY-YUMQZZPRSA-N 0 2 269.330 0.098 20 30 CCEDLN C[N@H+]1CCO[C@H]2CN(C(=O)N=c3cn[n-]s3)C[C@@H]21 ZINC000330269916 290119930 /nfs/dbraw/zinc/11/99/30/290119930.db2.gz SOXGYABGTSCCKY-YUMQZZPRSA-N 0 2 269.330 0.098 20 30 CCEDLN N#Cc1nc(NC(=O)c2cn3c(n2)CCCC3)[nH]c1C#N ZINC000443319863 303216957 /nfs/dbraw/zinc/21/69/57/303216957.db2.gz XWPWPBRACXARMO-UHFFFAOYSA-N 0 2 281.279 0.938 20 30 CCEDLN C#C[C@H](NS(=O)(=O)NCC(F)(F)F)C(C)C ZINC000300968576 331955772 /nfs/dbraw/zinc/95/57/72/331955772.db2.gz RWIBNAQCNWZFCR-ZETCQYMHSA-N 0 2 258.265 0.631 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000491655716 332267695 /nfs/dbraw/zinc/26/76/95/332267695.db2.gz HFIFUGQXICJWSR-GFCCVEGCSA-N 0 2 299.286 0.504 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C[C@H](C)C#N)C2CC2)s1 ZINC000546836741 334051578 /nfs/dbraw/zinc/05/15/78/334051578.db2.gz PLXRPJXHXIKHBO-MRVPVSSYSA-N 0 2 279.369 0.695 20 30 CCEDLN CC(C)C[C@H](C(N)=O)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000412345834 528445034 /nfs/dbraw/zinc/44/50/34/528445034.db2.gz ZLEPSZHEEIWTHE-SECBINFHSA-N 0 2 289.339 0.667 20 30 CCEDLN COCC#CC[N@@H+]1CCC[C@@H](c2n[nH]c(=O)[n-]2)C1 ZINC000676989627 545356103 /nfs/dbraw/zinc/35/61/03/545356103.db2.gz JIKLZFBEDZMVSW-SNVBAGLBSA-N 0 2 250.302 0.340 20 30 CCEDLN COCC#CC[N@H+]1CCC[C@@H](c2n[nH]c(=O)[n-]2)C1 ZINC000676989627 545356104 /nfs/dbraw/zinc/35/61/04/545356104.db2.gz JIKLZFBEDZMVSW-SNVBAGLBSA-N 0 2 250.302 0.340 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)CCCn1cc[nH+]c1 ZINC000739077378 581171967 /nfs/dbraw/zinc/17/19/67/581171967.db2.gz NIMRBIXULLQOKN-UHFFFAOYSA-N 0 2 250.258 0.100 20 30 CCEDLN Cc1nnc(S)n(N=Cc2ccc3c[nH]nc3c2)c1=O ZINC000755510014 581643003 /nfs/dbraw/zinc/64/30/03/581643003.db2.gz BMZDQGSMOQSKFD-UHFFFAOYSA-N 0 2 286.320 0.994 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736107928 581697579 /nfs/dbraw/zinc/69/75/79/581697579.db2.gz AZUBNPSYQSPKCR-RYUDHWBXSA-N 0 2 282.340 0.361 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736107928 581697582 /nfs/dbraw/zinc/69/75/82/581697582.db2.gz AZUBNPSYQSPKCR-RYUDHWBXSA-N 0 2 282.340 0.361 20 30 CCEDLN CCCC(=O)NCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770861980 581775500 /nfs/dbraw/zinc/77/55/00/581775500.db2.gz KWOIHQCBEAAGQQ-VIFPVBQESA-N 0 2 276.296 0.228 20 30 CCEDLN Cc1nnc([S-])n(N=Cc2cccc3[nH+]ccn32)c1=O ZINC000771087742 581790900 /nfs/dbraw/zinc/79/09/00/581790900.db2.gz HPYAPFHVHRYPSW-UHFFFAOYSA-N 0 2 286.320 0.765 20 30 CCEDLN Cc1cc(C)n(N=Cc2nccn2C)c(=O)c1-c1nn[nH]n1 ZINC000737257617 581927669 /nfs/dbraw/zinc/92/76/69/581927669.db2.gz WOFRXVLCPBSYGK-UHFFFAOYSA-N 0 2 298.310 0.261 20 30 CCEDLN Cc1nn(C)c2ncc(C=NNc3nnc(C)c(=O)[nH]3)cc12 ZINC000747609943 581946580 /nfs/dbraw/zinc/94/65/80/581946580.db2.gz DEAMKJXVXFNVET-UHFFFAOYSA-N 0 2 298.310 0.922 20 30 CCEDLN CC[C@H](CC#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000762719478 581958802 /nfs/dbraw/zinc/95/88/02/581958802.db2.gz RNXWPLZPFZLETN-RNFRBKRXSA-N 0 2 254.315 0.351 20 30 CCEDLN N#C[C@@H]1CSCCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000775571984 582029242 /nfs/dbraw/zinc/02/92/42/582029242.db2.gz MXQLALMXGGHJNG-RNFRBKRXSA-N 0 2 284.366 0.010 20 30 CCEDLN N#CCCn1ncc2c1nc[nH+]c2NCCC(=O)[O-] ZINC000819090800 597140211 /nfs/dbraw/zinc/14/02/11/597140211.db2.gz DAIBBNMSLXGOIO-UHFFFAOYSA-N 0 2 260.257 0.627 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000819810966 597642546 /nfs/dbraw/zinc/64/25/46/597642546.db2.gz JDMDQIJDVXGUPJ-CQSZACIVSA-N 0 2 289.291 0.676 20 30 CCEDLN C#C[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000847023025 613106864 /nfs/dbraw/zinc/10/68/64/613106864.db2.gz KOCKZYLMSKRQIM-LSDHHAIUSA-N 0 2 277.412 0.884 20 30 CCEDLN C#CCONC(=O)c1ccc(CNC(=O)C(F)(F)F)o1 ZINC000862183506 612993440 /nfs/dbraw/zinc/99/34/40/612993440.db2.gz CAEKGFGGPYGWCF-UHFFFAOYSA-N 0 2 290.197 0.753 20 30 CCEDLN C#CCOc1ccccc1C[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000819706218 613007662 /nfs/dbraw/zinc/00/76/62/613007662.db2.gz RDPGQBAKGGFTER-AWEZNQCLSA-N 0 2 275.304 0.984 20 30 CCEDLN C#CCOc1ccccc1C[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000819706218 613007663 /nfs/dbraw/zinc/00/76/63/613007663.db2.gz RDPGQBAKGGFTER-AWEZNQCLSA-N 0 2 275.304 0.984 20 30 CCEDLN C#CCC[C@@H](O)CNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000799069704 613058915 /nfs/dbraw/zinc/05/89/15/613058915.db2.gz ANLUTZVKSQJVRY-SNVBAGLBSA-N 0 2 278.264 0.805 20 30 CCEDLN C#CC[C@H](NC(=O)Cc1cn2cccc(C)c2[nH+]1)C(=O)[O-] ZINC000910051155 613068220 /nfs/dbraw/zinc/06/82/20/613068220.db2.gz FURCAJRNRUGUQA-LBPRGKRZSA-N 0 2 285.303 0.778 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC000910049522 613069077 /nfs/dbraw/zinc/06/90/77/613069077.db2.gz WKARYIMDRJAJJS-STQMWFEESA-N 0 2 294.351 0.223 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC000910049522 613069079 /nfs/dbraw/zinc/06/90/79/613069079.db2.gz WKARYIMDRJAJJS-STQMWFEESA-N 0 2 294.351 0.223 20 30 CCEDLN C#C[C@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(C)C ZINC000799047359 613133859 /nfs/dbraw/zinc/13/38/59/613133859.db2.gz VNYLUKKTTIDMCZ-YUMQZZPRSA-N 0 2 253.327 0.317 20 30 CCEDLN C/C(=C\CN(CCC#N)CC[NH+]1CCOCC1)C(=O)[O-] ZINC000825729984 613260704 /nfs/dbraw/zinc/26/07/04/613260704.db2.gz PAKPGXUSOZHWHF-QLKAYGNNSA-N 0 2 281.356 0.565 20 30 CCEDLN C=C(C)CO[N-]C(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000846539549 613352562 /nfs/dbraw/zinc/35/25/62/613352562.db2.gz IUWPUPRYHIKLBZ-UHFFFAOYSA-N 0 2 257.334 0.067 20 30 CCEDLN C=C(C)CO[N-]C(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000846539549 613352563 /nfs/dbraw/zinc/35/25/63/613352563.db2.gz IUWPUPRYHIKLBZ-UHFFFAOYSA-N 0 2 257.334 0.067 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1cccc(OC)n1)C(=O)[O-] ZINC000901808876 613882064 /nfs/dbraw/zinc/88/20/64/613882064.db2.gz LYZXIVXWCQRAEJ-LLVKDONJSA-N 0 2 266.297 0.836 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000823678846 614287040 /nfs/dbraw/zinc/28/70/40/614287040.db2.gz WFGPWWRGCPJSMF-WDMOLILDSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000823678846 614287043 /nfs/dbraw/zinc/28/70/43/614287043.db2.gz WFGPWWRGCPJSMF-WDMOLILDSA-N 0 2 296.371 0.771 20 30 CCEDLN CN1CC[C@@H]([NH2+][C@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830927918 616282600 /nfs/dbraw/zinc/28/26/00/616282600.db2.gz FCZRZYDSPWBBCR-NEPJUHHUSA-N 0 2 273.292 0.504 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1[C@H](C)CCC2 ZINC000845444736 616777846 /nfs/dbraw/zinc/77/78/46/616777846.db2.gz DXQXIGCQPHMMPJ-BDAKNGLRSA-N 0 2 260.297 0.849 20 30 CCEDLN COc1c(O)c(C=NNc2ncn[nH]2)ccc1[N+](=O)[O-] ZINC000807997262 617148885 /nfs/dbraw/zinc/14/88/85/617148885.db2.gz VDXJLNKDPGJCGK-UHFFFAOYSA-N 0 2 278.228 0.873 20 30 CCEDLN C[Si](C)(C)C#CCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000912333422 636557179 /nfs/dbraw/zinc/55/71/79/636557179.db2.gz PJFHVDSSSYDHKF-SECBINFHSA-N 0 2 297.456 0.930 20 30 CCEDLN C[C@H]1C(=O)N(NC(=O)c2ccsc2C#N)C(=O)N1C ZINC000912817502 636683596 /nfs/dbraw/zinc/68/35/96/636683596.db2.gz WXQDYJMDQKCVLI-LURJTMIESA-N 0 2 278.293 0.547 20 30 CCEDLN Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)c(Cl)c1 ZINC000916626689 637911566 /nfs/dbraw/zinc/91/15/66/637911566.db2.gz WYUFXCMPBYQNOH-UHFFFAOYSA-N 0 2 280.671 0.782 20 30 CCEDLN Cn1c2ccccc2nc1C(C#N)C(=O)CS(C)(=O)=O ZINC000920102509 638124364 /nfs/dbraw/zinc/12/43/64/638124364.db2.gz GCLRUQMQUWPSCW-SECBINFHSA-N 0 2 291.332 0.794 20 30 CCEDLN Cn1c2ccccc2nc1[C@H](C#N)C(=O)CS(C)(=O)=O ZINC000920102509 638124373 /nfs/dbraw/zinc/12/43/73/638124373.db2.gz GCLRUQMQUWPSCW-SECBINFHSA-N 0 2 291.332 0.794 20 30 CCEDLN C#CCC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)Cn1cc[nH+]c1C ZINC001018268733 650851064 /nfs/dbraw/zinc/85/10/64/650851064.db2.gz DMWYWVULFNOXIX-GASCZTMLSA-N 0 2 286.379 0.890 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000870693446 646018625 /nfs/dbraw/zinc/01/86/25/646018625.db2.gz HVHWGSQCBKSRGQ-SNVBAGLBSA-N 0 2 280.305 0.403 20 30 CCEDLN C#CCCCC(=O)N(C)C[C@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001233948080 806154784 /nfs/dbraw/zinc/15/47/84/806154784.db2.gz QIOQMPFJEUVSEF-LLVKDONJSA-N 0 2 291.355 0.347 20 30 CCEDLN CC(C)C#CC(=O)N(C)C[C@@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001234162584 806194361 /nfs/dbraw/zinc/19/43/61/806194361.db2.gz UDTFOVRLUXHXQF-NSHDSACASA-N 0 2 291.355 0.202 20 30 CCEDLN CN(C[C@H]1CCN1CC#N)C(=O)C(F)C(F)(F)F ZINC001234423294 806243195 /nfs/dbraw/zinc/24/31/95/806243195.db2.gz DUQWBSWLUPWBIT-SFYZADRCSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(C[C@H]1CCN1CC#N)C(=O)[C@H](F)C(F)(F)F ZINC001234423294 806243200 /nfs/dbraw/zinc/24/32/00/806243200.db2.gz DUQWBSWLUPWBIT-SFYZADRCSA-N 0 2 267.226 0.943 20 30 CCEDLN N#CCNC[C@@H]1CCCN1C(=O)C(F)C(F)(F)F ZINC001277859129 806257868 /nfs/dbraw/zinc/25/78/68/806257868.db2.gz STTQSKCENGOGBR-JGVFFNPUSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCNC[C@@H]1CCCN1C(=O)[C@@H](F)C(F)(F)F ZINC001277859129 806257874 /nfs/dbraw/zinc/25/78/74/806257874.db2.gz STTQSKCENGOGBR-JGVFFNPUSA-N 0 2 267.226 0.991 20 30 CCEDLN CC[C@H](O)C(=O)Oc1[nH]c(=O)nc2cccc(C#N)c21 ZINC001234511379 806266295 /nfs/dbraw/zinc/26/62/95/806266295.db2.gz OGUCNIGWAXEVTG-VIFPVBQESA-N 0 2 273.248 0.883 20 30 CCEDLN CC[C@@](C)(C#N)C(=O)NCCc1n[nH]c(=S)o1 ZINC001154907519 800866123 /nfs/dbraw/zinc/86/61/23/800866123.db2.gz RWVBNFVIMSWCMU-JTQLQIEISA-N 0 2 254.315 0.957 20 30 CCEDLN N#Cc1ccc2cc[nH+]c(N[C@@H]3CO[N-]C3=O)c2c1 ZINC001156691364 801213686 /nfs/dbraw/zinc/21/36/86/801213686.db2.gz PLDATUZBVUZHFX-LLVKDONJSA-N 0 2 254.249 0.948 20 30 CCEDLN Cc1nc(OC2CN(CCC#N)C2)c(F)c(=O)[nH]1 ZINC001226423575 805229914 /nfs/dbraw/zinc/22/99/14/805229914.db2.gz JSFWAPWKVZNFEL-UHFFFAOYSA-N 0 2 252.249 0.606 20 30 CCEDLN C=C(C)C(=O)OC[C@@H](C)Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227068725 805318622 /nfs/dbraw/zinc/31/86/22/805318622.db2.gz CKNCBTTVJFRYAJ-SSDOTTSWSA-N 0 2 278.268 0.945 20 30 CCEDLN CC(C)C#CC(=O)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001227244761 805335132 /nfs/dbraw/zinc/33/51/32/805335132.db2.gz SMBVHQLPXGLSNO-UHFFFAOYSA-N 0 2 291.355 0.250 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccccc2F)CCC1=O ZINC001255458023 808376142 /nfs/dbraw/zinc/37/61/42/808376142.db2.gz QKKPHAYKMMQQRR-SECBINFHSA-N 0 2 282.296 0.929 20 30 CCEDLN Cn1cnc(NS(=O)(=O)c2ccc(F)c(C#N)c2)n1 ZINC001259410960 808757632 /nfs/dbraw/zinc/75/76/32/808757632.db2.gz IZTNKFOZRFPQHX-UHFFFAOYSA-N 0 2 281.272 0.627 20 30 CCEDLN CC#CC[N@@H+](CCC)CCNC(=O)Cn1cc[nH+]c1 ZINC001267320309 811150969 /nfs/dbraw/zinc/15/09/69/811150969.db2.gz FHBJQOFGJKVKIZ-UHFFFAOYSA-N 0 2 262.357 0.735 20 30 CCEDLN N#CCN1C[C@@H]2CCN(C(=O)C(F)C(F)(F)F)[C@@H]2C1 ZINC001075819948 814214916 /nfs/dbraw/zinc/21/49/16/814214916.db2.gz IMQUKELGBVEVKC-DJLDLDEBSA-N 0 2 279.237 0.943 20 30 CCEDLN N#CCN1C[C@@H]2CCN(C(=O)[C@@H](F)C(F)(F)F)[C@@H]2C1 ZINC001075819948 814214925 /nfs/dbraw/zinc/21/49/25/814214925.db2.gz IMQUKELGBVEVKC-DJLDLDEBSA-N 0 2 279.237 0.943 20 30 CCEDLN C#C[C@H](C)OC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000174467773 814748166 /nfs/dbraw/zinc/74/81/66/814748166.db2.gz GKDCUHQYDXZDTN-QMMMGPOBSA-N 0 2 259.265 0.438 20 30 CCEDLN O=C(CCC(=O)C1=CC=C[CH]1)N[C@@H](CO)Cc1c[nH]c[nH+]1 ZINC001184245821 844187411 /nfs/dbraw/zinc/18/74/11/844187411.db2.gz CHQZJRDEYWLZJW-CYBMUJFWSA-N 0 2 288.327 0.479 20 30 CCEDLN O=C(CCC(=O)C1=CC=C[CH]1)N[C@@H](CO)Cc1c[nH+]c[nH]1 ZINC001184245821 844187416 /nfs/dbraw/zinc/18/74/16/844187416.db2.gz CHQZJRDEYWLZJW-CYBMUJFWSA-N 0 2 288.327 0.479 20 30 CCEDLN C#Cc1cnc(NC(=O)C(CO)C(F)(F)F)c(C#C)n1 ZINC001183278963 843989023 /nfs/dbraw/zinc/98/90/23/843989023.db2.gz KBISTFRLGGWWOQ-MRVPVSSYSA-N 0 2 283.209 0.549 20 30 CCEDLN C#Cc1cnc(NC(=O)[C@@H](CO)C(F)(F)F)c(C#C)n1 ZINC001183278963 843989028 /nfs/dbraw/zinc/98/90/28/843989028.db2.gz KBISTFRLGGWWOQ-MRVPVSSYSA-N 0 2 283.209 0.549 20 30 CCEDLN N#CCS(=O)(=O)NC1(C#N)Cc2ccccc2C1 ZINC001193008720 845954542 /nfs/dbraw/zinc/95/45/42/845954542.db2.gz NIHAXUNHGZGXIO-UHFFFAOYSA-N 0 2 261.306 0.491 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2ccc(C#N)nc2)n1C ZINC001198355567 847102686 /nfs/dbraw/zinc/10/26/86/847102686.db2.gz DGRGDDZJSJZONF-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN N#Cc1cccc2[nH]cc(C(=O)NCc3n[nH]c(=O)[nH]3)c21 ZINC001137240277 848269086 /nfs/dbraw/zinc/26/90/86/848269086.db2.gz XCXNCUYLLDJALF-UHFFFAOYSA-N 0 2 282.263 0.793 20 30 CCEDLN C=CC[NH+]1CC(N(C)C(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC001044182561 851034192 /nfs/dbraw/zinc/03/41/92/851034192.db2.gz UNOOUMRNHSRNOI-UHFFFAOYSA-N 0 2 288.307 0.871 20 30 CCEDLN C=C[C@H]1C[C@@]1(NS(=O)(=O)C(F)F)C(=O)OCC ZINC001259961240 851894071 /nfs/dbraw/zinc/89/40/71/851894071.db2.gz BRUJAWRDHNONLD-RCOVLWMOSA-N 0 2 269.269 0.636 20 30 CCEDLN C=CC[N@H+]1CC[C@@H]2[C@H]1CCCN2C(=O)[C@H]1C[NH+](C)CCO1 ZINC001049392187 852257250 /nfs/dbraw/zinc/25/72/50/852257250.db2.gz VVDONHDEEFFCGR-RBSFLKMASA-N 0 2 293.411 0.568 20 30 CCEDLN C=CCC[N@H+]1CCOC[C@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001050866693 853467591 /nfs/dbraw/zinc/46/75/91/853467591.db2.gz ZQJOGAJTCFXTQB-LLVKDONJSA-N 0 2 294.355 0.430 20 30 CCEDLN C=CCC[N@@H+]1CCOC[C@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001050866693 853467595 /nfs/dbraw/zinc/46/75/95/853467595.db2.gz ZQJOGAJTCFXTQB-LLVKDONJSA-N 0 2 294.355 0.430 20 30 CCEDLN C[C@H]1[C@@H](NCC#N)CCN1C(=O)C(F)C(F)(F)F ZINC001074661900 854762420 /nfs/dbraw/zinc/76/24/20/854762420.db2.gz RAKQYPOQPMRCPD-BIIVOSGPSA-N 0 2 267.226 0.989 20 30 CCEDLN C[C@H]1[C@@H](NCC#N)CCN1C(=O)[C@@H](F)C(F)(F)F ZINC001074661900 854762431 /nfs/dbraw/zinc/76/24/31/854762431.db2.gz RAKQYPOQPMRCPD-BIIVOSGPSA-N 0 2 267.226 0.989 20 30 CCEDLN N#CCN1CCC[C@@H]1CNC(=O)C(F)C(F)(F)F ZINC001481040905 892107582 /nfs/dbraw/zinc/10/75/82/892107582.db2.gz ZGTFALCGQJZZGY-SFYZADRCSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN1CCC[C@@H]1CNC(=O)[C@H](F)C(F)(F)F ZINC001481040905 892107592 /nfs/dbraw/zinc/10/75/92/892107592.db2.gz ZGTFALCGQJZZGY-SFYZADRCSA-N 0 2 267.226 0.991 20 30 CCEDLN C/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC001318312592 900820355 /nfs/dbraw/zinc/82/03/55/900820355.db2.gz RHKVTWQWTDOIHO-ZCFIWIBFSA-N 0 2 265.298 0.023 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC001412154339 901503677 /nfs/dbraw/zinc/50/36/77/901503677.db2.gz GAQBTXCQCJTUFS-JTQLQIEISA-N 0 2 283.291 0.519 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC[C@@H]3[C@H](C2)C3(F)F)c(C#N)c1=O ZINC001412883269 902327672 /nfs/dbraw/zinc/32/76/72/902327672.db2.gz DSSDEICZJADPML-SFYZADRCSA-N 0 2 282.250 0.037 20 30 CCEDLN Cn1c(=O)[nH]c(NCC(C)(C)c2cccnc2)c(C#N)c1=O ZINC001412883057 902327925 /nfs/dbraw/zinc/32/79/25/902327925.db2.gz BFGADSASXHTXTC-UHFFFAOYSA-N 0 2 299.334 0.730 20 30 CCEDLN C=C[C@@H](C)[C@@H](C)C(=O)NCCNC(=O)Cc1[nH]c[nH+]c1C ZINC001283136195 904703657 /nfs/dbraw/zinc/70/36/57/904703657.db2.gz UHQUUGXMNAPURP-GHMZBOCLSA-N 0 2 292.383 0.951 20 30 CCEDLN CSC1(CNc2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001339692766 921797716 /nfs/dbraw/zinc/79/77/16/921797716.db2.gz XRRUKIWLSPSTMI-UHFFFAOYSA-N 0 2 266.326 0.253 20 30 CCEDLN COCC[N@H+](CCC(=O)[O-])Cc1nc(C#N)cs1 ZINC001336285249 920700551 /nfs/dbraw/zinc/70/05/51/920700551.db2.gz KJVKUKDVQXWOQT-UHFFFAOYSA-N 0 2 269.326 0.938 20 30 CCEDLN COCC[N@@H+](CCC(=O)[O-])Cc1nc(C#N)cs1 ZINC001336285249 920700557 /nfs/dbraw/zinc/70/05/57/920700557.db2.gz KJVKUKDVQXWOQT-UHFFFAOYSA-N 0 2 269.326 0.938 20 30 CCEDLN C[C@@H]1SCC[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336664455 920914631 /nfs/dbraw/zinc/91/46/31/920914631.db2.gz HIUZBMVKJPXJGO-XPUUQOCRSA-N 0 2 266.326 0.251 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC(CC3CC3)C2)c(C#N)c1=O ZINC001354234791 926053371 /nfs/dbraw/zinc/05/33/71/926053371.db2.gz FKFFAGGUGAKCSH-UHFFFAOYSA-N 0 2 260.297 0.182 20 30 CCEDLN C[C@@H](CC#N)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001361950985 927470002 /nfs/dbraw/zinc/47/00/02/927470002.db2.gz SBOUEYYLMAYFKU-QMMMGPOBSA-N 0 2 287.279 0.298 20 30 CCEDLN Cc1ccc(CCNc2[nH]c(=O)n(C)c(=O)c2C#N)nc1 ZINC001363157470 928928936 /nfs/dbraw/zinc/92/89/36/928928936.db2.gz PWOQVAUHDSGDHK-UHFFFAOYSA-N 0 2 285.307 0.303 20 30 CCEDLN Cn1c(=O)[nH]c(NC2CCC(C)(O)CC2)c(C#N)c1=O ZINC001363156586 928930344 /nfs/dbraw/zinc/93/03/44/928930344.db2.gz MFZQZFCVGBIZNQ-UHFFFAOYSA-N 0 2 278.312 0.051 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cncc(F)c2)c(C#N)c1=O ZINC001363157390 928930438 /nfs/dbraw/zinc/93/04/38/928930438.db2.gz PASKNXFLUADCFM-UHFFFAOYSA-N 0 2 275.243 0.091 20 30 CCEDLN C#CCCCNC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001449019754 931053320 /nfs/dbraw/zinc/05/33/20/931053320.db2.gz VQPPNZSOFJWFMS-UHFFFAOYSA-N 0 2 286.291 0.409 20 30 CCEDLN C=CCn1cnn(C[N@H+]2CC[C@@H](C(=O)[O-])C2)c1=S ZINC001602730910 971410011 /nfs/dbraw/zinc/41/00/11/971410011.db2.gz KELVGGPHATXSLN-SECBINFHSA-N 0 2 268.342 0.964 20 30 CCEDLN C=CCn1cnn(C[N@@H+]2CC[C@@H](C(=O)[O-])C2)c1=S ZINC001602730910 971410015 /nfs/dbraw/zinc/41/00/15/971410015.db2.gz KELVGGPHATXSLN-SECBINFHSA-N 0 2 268.342 0.964 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001589720608 950418014 /nfs/dbraw/zinc/41/80/14/950418014.db2.gz SMPQOJDGBFBZJG-WDEREUQCSA-N 0 2 281.356 0.932 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001589720608 950418027 /nfs/dbraw/zinc/41/80/27/950418027.db2.gz SMPQOJDGBFBZJG-WDEREUQCSA-N 0 2 281.356 0.932 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])[C@H]1CCC2(C[C@@H]1F)OCCO2 ZINC001588419925 958196618 /nfs/dbraw/zinc/19/66/18/958196618.db2.gz IBEAACVXKFJSQU-QWRGUYRKSA-N 0 2 271.288 0.640 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])[C@H]1CCC2(C[C@@H]1F)OCCO2 ZINC001588419925 958196630 /nfs/dbraw/zinc/19/66/30/958196630.db2.gz IBEAACVXKFJSQU-QWRGUYRKSA-N 0 2 271.288 0.640 20 30 CCEDLN C[N@H+](CC(=O)NCC(=O)[O-])Cc1cc(C#N)cs1 ZINC001356068919 962734583 /nfs/dbraw/zinc/73/45/83/962734583.db2.gz CDYPTBBQEUXDFF-UHFFFAOYSA-N 0 2 267.310 0.252 20 30 CCEDLN C[N@@H+](CC(=O)NCC(=O)[O-])Cc1cc(C#N)cs1 ZINC001356068919 962734599 /nfs/dbraw/zinc/73/45/99/962734599.db2.gz CDYPTBBQEUXDFF-UHFFFAOYSA-N 0 2 267.310 0.252 20 30 CCEDLN C=C(Cl)C[N@H+]1CCC[C@@H](NC(=O)CNC(=O)[O-])[C@H]1C ZINC001573338901 962882899 /nfs/dbraw/zinc/88/28/99/962882899.db2.gz KLPSOABMEDHVTJ-NXEZZACHSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCC[C@@H](NC(=O)CNC(=O)[O-])[C@H]1C ZINC001573338901 962882911 /nfs/dbraw/zinc/88/29/11/962882911.db2.gz KLPSOABMEDHVTJ-NXEZZACHSA-N 0 2 289.763 0.976 20 30 CCEDLN CCCNC(=O)C[NH+]1CCC(C#N)(C(=O)[O-])CC1 ZINC001595921374 983031098 /nfs/dbraw/zinc/03/10/98/983031098.db2.gz DYWLGJFCZUFXNJ-UHFFFAOYSA-N 0 2 253.302 0.203 20 30 CCEDLN C#CC1(O)CC[NH+](Cc2ncc(C(=O)[O-])s2)CC1 ZINC001588380032 983367129 /nfs/dbraw/zinc/36/71/29/983367129.db2.gz YPRJGEGKKGMFKV-UHFFFAOYSA-N 0 2 266.322 0.801 20 30 CCEDLN C=CCOC[C@H](NC(=O)C[NH+]1CC(C)(C)C1)C(=O)[O-] ZINC001588853560 984384085 /nfs/dbraw/zinc/38/40/85/984384085.db2.gz ALBWKFZHEWICFV-JTQLQIEISA-N 0 2 270.329 0.100 20 30 CCEDLN CN(C)c1ccc(C#N)cc1C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC001598307689 991275720 /nfs/dbraw/zinc/27/57/20/991275720.db2.gz GATCIHCWJRQSFU-CQSZACIVSA-N 0 2 289.335 0.910 20 30 CCEDLN CN(C)c1ccc(C#N)cc1C[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC001598307689 991275724 /nfs/dbraw/zinc/27/57/24/991275724.db2.gz GATCIHCWJRQSFU-CQSZACIVSA-N 0 2 289.335 0.910 20 30 CCEDLN COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CCO[C@H](C)C#N ZINC001598779010 995962315 /nfs/dbraw/zinc/96/23/15/995962315.db2.gz PULQNBLEIJNKNU-MXWKQRLJSA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCO[C@H](C)C#N ZINC001598779010 995962313 /nfs/dbraw/zinc/96/23/13/995962313.db2.gz PULQNBLEIJNKNU-MXWKQRLJSA-N 0 2 284.312 0.253 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2noc(C3CCC3)n2)c1=O ZINC000600553901 362009021 /nfs/dbraw/zinc/00/90/21/362009021.db2.gz BJYZEUQPHYKCNN-UHFFFAOYSA-N 0 2 273.252 0.107 20 30 CCEDLN CC(C)c1nn(C)cc1C(=O)N=c1[nH][nH]cc1C#N ZINC000601638534 362336263 /nfs/dbraw/zinc/33/62/63/362336263.db2.gz CRKJKEUKOIETIX-UHFFFAOYSA-N 0 2 258.285 0.812 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CCCN1c1nccs1 ZINC000601639839 362336396 /nfs/dbraw/zinc/33/63/96/362336396.db2.gz TUHSALSUMUVVON-VIFPVBQESA-N 0 2 288.336 0.767 20 30 CCEDLN C[C@@H](C(=O)N=c1[nH][nH]cc1C#N)N1CCSCC1 ZINC000601638362 362335564 /nfs/dbraw/zinc/33/55/64/362335564.db2.gz HDHGCSMCPQCDRP-QMMMGPOBSA-N 0 2 265.342 0.079 20 30 CCEDLN Cc1[nH]ncc1CNS(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000312890916 137077752 /nfs/dbraw/zinc/07/77/52/137077752.db2.gz AVRGMNFOVKDYAH-UHFFFAOYSA-N 0 2 291.336 0.772 20 30 CCEDLN O=C(CCNc1ccccc1[N+](=O)[O-])NC1=NC(=O)CN1 ZINC000050223134 348470614 /nfs/dbraw/zinc/47/06/14/348470614.db2.gz BAKPKNVBGHNDDG-UHFFFAOYSA-N 0 2 291.267 0.839 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)c[nH]1 ZINC000539932728 290903983 /nfs/dbraw/zinc/90/39/83/290903983.db2.gz VSHHSDBQZKHISE-UHFFFAOYSA-N 0 2 286.295 0.730 20 30 CCEDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCC#N ZINC000274178803 353115146 /nfs/dbraw/zinc/11/51/46/353115146.db2.gz IUYMKJGHGHALMS-LURJTMIESA-N 0 2 251.208 0.329 20 30 CCEDLN CC(=O)N1CC[C@](C)(C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000557815968 291045402 /nfs/dbraw/zinc/04/54/02/291045402.db2.gz OOJLPUKXTWLPEG-ZDUSSCGKSA-N 0 2 275.312 0.209 20 30 CCEDLN N#CC1(NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC1 ZINC000609990601 363530947 /nfs/dbraw/zinc/53/09/47/363530947.db2.gz BXAWIEKMVYNWOJ-UHFFFAOYSA-N 0 2 271.236 0.222 20 30 CCEDLN C[C@H]1C[C@@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CO1 ZINC000408174574 357953793 /nfs/dbraw/zinc/95/37/93/357953793.db2.gz SDDUXYJLCGIVCZ-IONNQARKSA-N 0 2 260.297 0.944 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)c2cncc(F)c2)s1 ZINC000610725166 363604197 /nfs/dbraw/zinc/60/41/97/363604197.db2.gz JUUXWEQYCOSHTL-UHFFFAOYSA-N 0 2 284.297 0.772 20 30 CCEDLN Cn1cc(-c2[nH]ncc2C(=O)NCC2(C#N)CC2)cn1 ZINC000573187958 358944926 /nfs/dbraw/zinc/94/49/26/358944926.db2.gz HBXJFZBAHKTADM-UHFFFAOYSA-N 0 2 270.296 0.844 20 30 CCEDLN N#Cc1cc(F)c(NCc2n[nH]c(=O)[nH]2)c(F)c1 ZINC000301754668 201178558 /nfs/dbraw/zinc/17/85/58/201178558.db2.gz CNXUYYJFQDUKJM-UHFFFAOYSA-N 0 2 251.196 0.860 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@@H](C#N)CC(C)C)s1 ZINC000612736692 364003153 /nfs/dbraw/zinc/00/31/53/364003153.db2.gz MEHHRQFRXPTXCB-MRVPVSSYSA-N 0 2 267.358 0.599 20 30 CCEDLN CCOc1nc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)co1 ZINC000614262205 364552197 /nfs/dbraw/zinc/55/21/97/364552197.db2.gz RJCZCFWHXXWKTD-UHFFFAOYSA-N 0 2 272.224 0.792 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CCC3(CCCC3)O2)c1=O ZINC000566855306 291442838 /nfs/dbraw/zinc/44/28/38/291442838.db2.gz NNFUZJKIJKNCGC-LLVKDONJSA-N 0 2 275.308 0.900 20 30 CCEDLN C=CC[C@@H]1CCN(C(=O)Cc2n[nH]c(=NC)s2)C1 ZINC000628490864 369276606 /nfs/dbraw/zinc/27/66/06/369276606.db2.gz ICRILZIPCIFDSJ-SECBINFHSA-N 0 2 266.370 0.969 20 30 CCEDLN CC1(C)C(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)C1(C)C ZINC000629185723 369563476 /nfs/dbraw/zinc/56/34/76/369563476.db2.gz JGTQVDJDGJCPCZ-UHFFFAOYSA-N 0 2 275.308 0.660 20 30 CCEDLN C=CCn1c(COCCOC)n[n-]c1=[NH+]c1cnn(C)c1 ZINC000634338502 372018016 /nfs/dbraw/zinc/01/80/16/372018016.db2.gz BPWPMFOXDXTYPM-UHFFFAOYSA-N 0 2 292.343 0.526 20 30 CCEDLN C#CCONC(=O)CS[C@@H](C)C(=O)Nc1cc(C)on1 ZINC000291322320 388920936 /nfs/dbraw/zinc/92/09/36/388920936.db2.gz SWVMWGIJBGSBFE-VIFPVBQESA-N 0 2 297.336 0.724 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)C(=O)Nc1ncc(CC)s1 ZINC000190713997 388997727 /nfs/dbraw/zinc/99/77/27/388997727.db2.gz BLSIKSJEHNFYME-QMMMGPOBSA-N 0 2 283.353 0.697 20 30 CCEDLN N#Cc1ccnc(Sc2n[nH]c(=O)[nH]2)c1[N+](=O)[O-] ZINC000193533279 389072303 /nfs/dbraw/zinc/07/23/03/389072303.db2.gz VFZYMYZFSKIISZ-UHFFFAOYSA-N 0 2 264.226 0.836 20 30 CCEDLN CC(C)[C@H](C#N)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000343636689 389268584 /nfs/dbraw/zinc/26/85/84/389268584.db2.gz BMXMFSXGSAIFTO-LURJTMIESA-N 0 2 255.303 0.267 20 30 CCEDLN Cc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)nc(C)n1 ZINC000350007185 389476956 /nfs/dbraw/zinc/47/69/56/389476956.db2.gz KVFWWCZCCPBNMY-UHFFFAOYSA-N 0 2 267.252 0.812 20 30 CCEDLN CCCN1C[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O ZINC000411358861 389425941 /nfs/dbraw/zinc/42/59/41/389425941.db2.gz CQLZJJBAWDWZJW-QMMMGPOBSA-N 0 2 286.295 0.350 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000349832685 389442551 /nfs/dbraw/zinc/44/25/51/389442551.db2.gz MCXHKYAGTUFPIM-JTQLQIEISA-N 0 2 262.313 0.834 20 30 CCEDLN CC#CCCNC(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000417323708 389811137 /nfs/dbraw/zinc/81/11/37/389811137.db2.gz OVSDGPMQPYKUHK-UHFFFAOYSA-N 0 2 284.323 0.834 20 30 CCEDLN N#Cc1cccc(C2(C(=O)NCc3n[nH]c(=O)[nH]3)CC2)c1 ZINC000435349651 389955899 /nfs/dbraw/zinc/95/58/99/389955899.db2.gz JNLLVLPSSUUSTB-UHFFFAOYSA-N 0 2 283.291 0.730 20 30 CCEDLN N#CCNC(=O)CNC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000436696808 389983113 /nfs/dbraw/zinc/98/31/13/389983113.db2.gz IALCLTOFTKCQIN-UHFFFAOYSA-N 0 2 285.662 0.554 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn(C)nc2C2CC2)c1C#N ZINC000425275101 533592547 /nfs/dbraw/zinc/59/25/47/533592547.db2.gz BOHLFXOGHWEWAQ-UHFFFAOYSA-N 0 2 270.296 0.875 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cn2)[nH]c1C#N ZINC000532408091 285797228 /nfs/dbraw/zinc/79/72/28/285797228.db2.gz NDZDHYGZWYLTOK-UHFFFAOYSA-N 0 2 283.207 0.709 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCC[C@@H](C(N)=O)C2)c1C#N ZINC000357231749 144071146 /nfs/dbraw/zinc/07/11/46/144071146.db2.gz MHNDABLEWYTOIW-BDAKNGLRSA-N 0 2 275.312 0.242 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc(C#N)nc2)c1C#N ZINC000357247421 144073867 /nfs/dbraw/zinc/07/38/67/144073867.db2.gz AWTNOBAQWXIQFF-UHFFFAOYSA-N 0 2 252.237 0.531 20 30 CCEDLN C[C@H](OC[C@@H]1CCCCO1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330060404 228029687 /nfs/dbraw/zinc/02/96/87/228029687.db2.gz MPVAFTVVEODTQU-IUCAKERBSA-N 0 2 284.316 0.941 20 30 CCEDLN C=C[C@H](C)NC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000340800575 263306491 /nfs/dbraw/zinc/30/64/91/263306491.db2.gz NZPXWRDHSUOQOG-ZETCQYMHSA-N 0 2 282.369 0.887 20 30 CCEDLN C=CC[C@@H](C)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000116853776 267184490 /nfs/dbraw/zinc/18/44/90/267184490.db2.gz WJRCSFXMSWWZFP-SSDOTTSWSA-N 0 2 274.280 0.306 20 30 CCEDLN N#CCNC(=O)CNC(=O)c1cc(F)c(O)c(F)c1 ZINC000436711599 328183508 /nfs/dbraw/zinc/18/35/08/328183508.db2.gz AKKUTMAGHGCMKO-UHFFFAOYSA-N 0 2 269.207 0.040 20 30 CCEDLN CC/N=C1/S[C@@H](CC(=O)NC2CC2)C(=O)N1CC ZINC000298335571 328295784 /nfs/dbraw/zinc/29/57/84/328295784.db2.gz ZXRZWUDDVMQINL-XRNDOFNESA-N 0 2 269.370 0.995 20 30 CCEDLN C=CCC[C@@H](CO)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000456773994 331202630 /nfs/dbraw/zinc/20/26/30/331202630.db2.gz ZHPSNVWPJZMVCE-VIFPVBQESA-N 0 2 290.323 0.731 20 30 CCEDLN N#CC1(c2ccccn2)CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000548798337 334174562 /nfs/dbraw/zinc/17/45/62/334174562.db2.gz FISMASNFFDALFL-UHFFFAOYSA-N 0 2 284.323 0.963 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N2CCCO2)cc1C#N ZINC000155821910 525914468 /nfs/dbraw/zinc/91/44/68/525914468.db2.gz JWRNLXCZOOXVNZ-UHFFFAOYSA-N 0 2 265.294 0.746 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NCC[C@@H](C)O)cc1C#N ZINC000339940545 526215244 /nfs/dbraw/zinc/21/52/44/526215244.db2.gz WDLBZJYDKZIACR-SSDOTTSWSA-N 0 2 281.337 0.881 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000739402908 581131043 /nfs/dbraw/zinc/13/10/43/581131043.db2.gz IDWCVSHYWGBUOI-RYUDHWBXSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000739402908 581131047 /nfs/dbraw/zinc/13/10/47/581131047.db2.gz IDWCVSHYWGBUOI-RYUDHWBXSA-N 0 2 296.371 0.679 20 30 CCEDLN C[C@H]1C[NH+](CC(=O)NCCC#N)C[C@H](C)N1C(=O)[O-] ZINC000739167274 581188194 /nfs/dbraw/zinc/18/81/94/581188194.db2.gz ABALFVYHLHLLOG-UWVGGRQHSA-N 0 2 268.317 0.089 20 30 CCEDLN CC(C)(C#N)CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000782100809 581287534 /nfs/dbraw/zinc/28/75/34/581287534.db2.gz XQIJWSHAOJZPKX-LURJTMIESA-N 0 2 254.315 0.209 20 30 CCEDLN C[C@H](C#N)CN(C(=O)C[C@@H]1SC(=N)NC1=O)C1CC1 ZINC000754175880 581578342 /nfs/dbraw/zinc/57/83/42/581578342.db2.gz WFKSVSHSVRSXGU-APPZFPTMSA-N 0 2 280.353 0.694 20 30 CCEDLN N#CCCCCNC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000740306359 581662919 /nfs/dbraw/zinc/66/29/19/581662919.db2.gz FJWQWHHPDSCHHW-UHFFFAOYSA-N 0 2 297.359 0.275 20 30 CCEDLN N#CCCn1ncc2c1nc[nH+]c2NCCCNC(=O)[O-] ZINC000740308950 581663425 /nfs/dbraw/zinc/66/34/25/581663425.db2.gz RZBHBZPZAQFEQF-UHFFFAOYSA-N 0 2 289.299 0.810 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736107926 581697442 /nfs/dbraw/zinc/69/74/42/581697442.db2.gz AZUBNPSYQSPKCR-NEPJUHHUSA-N 0 2 282.340 0.361 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736107926 581697444 /nfs/dbraw/zinc/69/74/44/581697444.db2.gz AZUBNPSYQSPKCR-NEPJUHHUSA-N 0 2 282.340 0.361 20 30 CCEDLN C=CCn1nnn(C[N@H+]2CCC[C@H](C(=O)[O-])C2)c1=S ZINC000736118450 581703386 /nfs/dbraw/zinc/70/33/86/581703386.db2.gz SYOXAKNRROSFQR-VIFPVBQESA-N 0 2 283.357 0.749 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2CCC[C@H](C(=O)[O-])C2)c1=S ZINC000736118450 581703388 /nfs/dbraw/zinc/70/33/88/581703388.db2.gz SYOXAKNRROSFQR-VIFPVBQESA-N 0 2 283.357 0.749 20 30 CCEDLN Cc1nnc(NN=Cc2cnc3cnccn23)[nH]c1=O ZINC000746370065 581911762 /nfs/dbraw/zinc/91/17/62/581911762.db2.gz FCZBFVRQHWMVCZ-UHFFFAOYSA-N 0 2 270.256 0.374 20 30 CCEDLN CN(C(=O)C[N@H+](C)CC(=O)[O-])C1(C#N)CCCCC1 ZINC000737404116 581953850 /nfs/dbraw/zinc/95/38/50/581953850.db2.gz VIXKAQFEGHGNQM-UHFFFAOYSA-N 0 2 267.329 0.688 20 30 CCEDLN CN(C(=O)C[N@@H+](C)CC(=O)[O-])C1(C#N)CCCCC1 ZINC000737404116 581953852 /nfs/dbraw/zinc/95/38/52/581953852.db2.gz VIXKAQFEGHGNQM-UHFFFAOYSA-N 0 2 267.329 0.688 20 30 CCEDLN Cc1nn(CCCCC#N)c(=O)c(-c2nn[nH]n2)c1C ZINC000737513138 581969785 /nfs/dbraw/zinc/96/97/85/581969785.db2.gz GXXKBHVDULOHFV-UHFFFAOYSA-N 0 2 273.300 0.734 20 30 CCEDLN COc1ncnc(N)c1C=[NH+]Nc1ccc(C(=O)[O-])cn1 ZINC000763371553 581996579 /nfs/dbraw/zinc/99/65/79/581996579.db2.gz DNEZLCZTFZSAOZ-UHFFFAOYSA-N 0 2 288.267 0.607 20 30 CCEDLN N#Cc1ccc(C(=O)OCc2n[nH]c(=O)[nH]2)s1 ZINC000774960339 582005817 /nfs/dbraw/zinc/00/58/17/582005817.db2.gz CUFUMZJLVSVCGS-UHFFFAOYSA-N 0 2 250.239 0.800 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738490415 582055643 /nfs/dbraw/zinc/05/56/43/582055643.db2.gz TUBOQQMQAZPTLR-GFCCVEGCSA-N 0 2 281.356 0.871 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738490415 582055645 /nfs/dbraw/zinc/05/56/45/582055645.db2.gz TUBOQQMQAZPTLR-GFCCVEGCSA-N 0 2 281.356 0.871 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)OCCn1cc[nH+]c1 ZINC000819875533 597618463 /nfs/dbraw/zinc/61/84/63/597618463.db2.gz YKMLASLLKNASHL-LLVKDONJSA-N 0 2 251.242 0.431 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCc1ccn2cc[nH+]c2c1 ZINC000819847038 597656480 /nfs/dbraw/zinc/65/64/80/597656480.db2.gz JLINVDKTSXMNRD-CQSZACIVSA-N 0 2 286.291 0.955 20 30 CCEDLN C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+](C)CC(=O)[O-] ZINC000819882616 598042248 /nfs/dbraw/zinc/04/22/48/598042248.db2.gz AEYBFAGXYCSKAM-SNVBAGLBSA-N 0 2 267.329 0.734 20 30 CCEDLN C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+](C)CC(=O)[O-] ZINC000819882616 598042251 /nfs/dbraw/zinc/04/22/51/598042251.db2.gz AEYBFAGXYCSKAM-SNVBAGLBSA-N 0 2 267.329 0.734 20 30 CCEDLN C#CC1(F)CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C1 ZINC000881939742 612948725 /nfs/dbraw/zinc/94/87/25/612948725.db2.gz OUTNEDRZHNNIJC-QMMMGPOBSA-N 0 2 294.248 0.873 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@@H](O)Cc1ccccc1 ZINC000833965573 605673676 /nfs/dbraw/zinc/67/36/76/605673676.db2.gz BWWGJMRULBZMKJ-RDBSUJKOSA-N 0 2 289.335 0.682 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@H](O)c1cccc(F)c1 ZINC000833966539 605685505 /nfs/dbraw/zinc/68/55/05/605685505.db2.gz LSHNAQSIGHLIOZ-WXHSDQCUSA-N 0 2 293.298 0.951 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] ZINC000833369144 613293055 /nfs/dbraw/zinc/29/30/55/613293055.db2.gz HCYQFGAPAQYBTR-STQMWFEESA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] ZINC000833369144 613293056 /nfs/dbraw/zinc/29/30/56/613293056.db2.gz HCYQFGAPAQYBTR-STQMWFEESA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)C[C@@H](NC(C)=O)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000849962690 613356732 /nfs/dbraw/zinc/35/67/32/613356732.db2.gz UGEIFUKRYZCGAK-MRVPVSSYSA-N 0 2 268.273 0.024 20 30 CCEDLN C=C(Cl)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1CCCOC1 ZINC000901040348 613387992 /nfs/dbraw/zinc/38/79/92/613387992.db2.gz LEZNZJLJZYYVMQ-RKDXNWHRSA-N 0 2 296.776 0.081 20 30 CCEDLN C=CCCC[C@H](NC(=O)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000910914036 613473472 /nfs/dbraw/zinc/47/34/72/613473472.db2.gz BUZQRVPGPWHLEN-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCCOCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000833374780 613572980 /nfs/dbraw/zinc/57/29/80/613572980.db2.gz DOTQINFCRLYEJK-JTQLQIEISA-N 0 2 267.285 0.114 20 30 CCEDLN C=CCCOCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000833374780 613572983 /nfs/dbraw/zinc/57/29/83/613572983.db2.gz DOTQINFCRLYEJK-JTQLQIEISA-N 0 2 267.285 0.114 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N1CC[N@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823496029 613577582 /nfs/dbraw/zinc/57/75/82/613577582.db2.gz CLOKCLJZKYGXRF-NWDGAFQWSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N1CC[N@@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823496029 613577584 /nfs/dbraw/zinc/57/75/84/613577584.db2.gz CLOKCLJZKYGXRF-NWDGAFQWSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N1CC[N@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823496033 613579053 /nfs/dbraw/zinc/57/90/53/613579053.db2.gz CLOKCLJZKYGXRF-VXGBXAGGSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N1CC[N@@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823496033 613579055 /nfs/dbraw/zinc/57/90/55/613579055.db2.gz CLOKCLJZKYGXRF-VXGBXAGGSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909714743 613585028 /nfs/dbraw/zinc/58/50/28/613585028.db2.gz IAPCBPPJLBHJGJ-ZYHUDNBSSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825681630 613647298 /nfs/dbraw/zinc/64/72/98/613647298.db2.gz DYJSMXWICWZWOI-ZDUSSCGKSA-N 0 2 270.304 0.686 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825681630 613647299 /nfs/dbraw/zinc/64/72/99/613647299.db2.gz DYJSMXWICWZWOI-ZDUSSCGKSA-N 0 2 270.304 0.686 20 30 CCEDLN C=CCOC[C@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC000909769143 613882379 /nfs/dbraw/zinc/88/23/79/613882379.db2.gz BDFFDGANNMGVGV-NSHDSACASA-N 0 2 281.312 0.125 20 30 CCEDLN CC(C)(O)CNN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000863140605 614194194 /nfs/dbraw/zinc/19/41/94/614194194.db2.gz NCOOBDZQVXBQTG-UHFFFAOYSA-N 0 2 253.258 0.995 20 30 CCEDLN CCC(CC)/N=C1/NC(=O)[C@H](CC(=O)NC)S1 ZINC000864345028 614530113 /nfs/dbraw/zinc/53/01/13/614530113.db2.gz MZQZAPILJPGOCL-QMMMGPOBSA-N 0 2 257.359 0.899 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])CC1(C)C ZINC000827112148 615021088 /nfs/dbraw/zinc/02/10/88/615021088.db2.gz XCEAVSHBASNIJQ-UHFFFAOYSA-N 0 2 296.371 0.823 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CCN(C(=O)[O-])CC1(C)C ZINC000827112148 615021091 /nfs/dbraw/zinc/02/10/91/615021091.db2.gz XCEAVSHBASNIJQ-UHFFFAOYSA-N 0 2 296.371 0.823 20 30 CCEDLN CCOCC[NH+]1CCN(C(=O)[C@](C)(C#N)CC(=O)[O-])CC1 ZINC000820377636 615254176 /nfs/dbraw/zinc/25/41/76/615254176.db2.gz CHAVLMBQUUOHOU-AWEZNQCLSA-N 0 2 297.355 0.172 20 30 CCEDLN CCOC(=O)c1cc(C=NNc2nccn(C)c2=O)[nH]n1 ZINC000842528760 615402052 /nfs/dbraw/zinc/40/20/52/615402052.db2.gz UKIIIUPVMBDUQH-UHFFFAOYSA-N 0 2 290.283 0.126 20 30 CCEDLN C[NH+]1CCN([C@@H](C(=O)[O-])c2ccc(C#N)cc2)CC1 ZINC000830951395 616246570 /nfs/dbraw/zinc/24/65/70/616246570.db2.gz ZZJAISLAULLWAW-CYBMUJFWSA-N 0 2 259.309 0.931 20 30 CCEDLN COCCNC(=O)C(C#N)=C([O-])c1[nH+]cc2n1CCCC2 ZINC000870135952 616492637 /nfs/dbraw/zinc/49/26/37/616492637.db2.gz FTMDPUDEQMEABS-NSHDSACASA-N 0 2 290.323 0.304 20 30 CCEDLN CNC(=O)C[C@@H]1S/C(=N/C[C@@H]2CCCS2)NC1=O ZINC000904998728 616671162 /nfs/dbraw/zinc/67/11/62/616671162.db2.gz BXNNKTCOYNHPBB-YUMQZZPRSA-N 0 2 287.410 0.606 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CC[C@@H](C(F)(F)F)O2)c1=O ZINC000917859046 637991216 /nfs/dbraw/zinc/99/12/16/637991216.db2.gz MGFLKSMFGRFJTI-YUMQZZPRSA-N 0 2 289.213 0.518 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CCC3(CCC3)CO2)c1=O ZINC000917859163 637991690 /nfs/dbraw/zinc/99/16/90/637991690.db2.gz ORKZBOAAGMOTGW-NSHDSACASA-N 0 2 275.308 0.758 20 30 CCEDLN C#CC[NH+]1CCC(CNC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC001001316331 639280047 /nfs/dbraw/zinc/28/00/47/639280047.db2.gz SXCWHRSRVORVQL-UHFFFAOYSA-N 0 2 276.340 0.499 20 30 CCEDLN C#CC[NH+]1CCC2(C[C@@H]2NC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC001016574567 650745629 /nfs/dbraw/zinc/74/56/29/650745629.db2.gz GQNVQWILSPCMKD-NSHDSACASA-N 0 2 288.351 0.641 20 30 CCEDLN N#CC(C(=O)N1CCCC1)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850752082 643811464 /nfs/dbraw/zinc/81/14/64/643811464.db2.gz KQPGVBMTLBGKLR-JTQLQIEISA-N 0 2 272.308 0.774 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@H]2CCC=CO2)c(C#N)c1=O ZINC001120839291 798947110 /nfs/dbraw/zinc/94/71/10/798947110.db2.gz QHWAOBLNDCBXRJ-MRVPVSSYSA-N 0 2 262.269 0.050 20 30 CCEDLN CCN(CCSC)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120857650 798950382 /nfs/dbraw/zinc/95/03/82/798950382.db2.gz JLUBVCLZMIXOMH-UHFFFAOYSA-N 0 2 268.342 0.135 20 30 CCEDLN C[C@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)c1cnn(C)c1 ZINC001122631925 799277360 /nfs/dbraw/zinc/27/73/60/799277360.db2.gz LAFJUADYSSVYBC-GXSJLCMTSA-N 0 2 285.307 0.849 20 30 CCEDLN C=CCn1cc(C[N@@H+](C)CCN2CC[NH+](C)CC2)cn1 ZINC001139772933 799841847 /nfs/dbraw/zinc/84/18/47/799841847.db2.gz UWEVAEZFYCPGJB-UHFFFAOYSA-N 0 2 277.416 0.748 20 30 CCEDLN C=C(C)CO[C@@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001206742700 799883954 /nfs/dbraw/zinc/88/39/54/799883954.db2.gz HCJVUSBKGAFGCX-NSHDSACASA-N 0 2 279.358 0.168 20 30 CCEDLN CCOC(=O)C(C#N)Nc1ncnc(Cl)c1C#N ZINC001159319688 801790358 /nfs/dbraw/zinc/79/03/58/801790358.db2.gz ANZPQVCXALWBIN-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1ncnc(Cl)c1C#N ZINC001159319688 801790363 /nfs/dbraw/zinc/79/03/63/801790363.db2.gz ANZPQVCXALWBIN-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cccc(OC)c1 ZINC001259193409 808738827 /nfs/dbraw/zinc/73/88/27/808738827.db2.gz LREGMAYHIGQZTH-LLVKDONJSA-N 0 2 298.320 0.429 20 30 CCEDLN C=CCC[C@@H](NC(=O)NCCc1cn(C)c[nH+]1)C(=O)[O-] ZINC000316471821 804701373 /nfs/dbraw/zinc/70/13/73/804701373.db2.gz OENNRHIEBQERJJ-LLVKDONJSA-N 0 2 280.328 0.681 20 30 CCEDLN C#C[C@H](Oc1nc(C)[nH]c(=O)c1F)C(=O)OCC ZINC001226423381 805228892 /nfs/dbraw/zinc/22/88/92/805228892.db2.gz HIDPYHUKWGGPTL-ZETCQYMHSA-N 0 2 254.217 0.573 20 30 CCEDLN C#C[C@@H](Oc1nc2nc[nH]c2c(=S)[nH]1)C(=O)OCC ZINC001226787521 805282621 /nfs/dbraw/zinc/28/26/21/805282621.db2.gz ZZQHNTKKZIGYEP-ZCFIWIBFSA-N 0 2 278.293 0.585 20 30 CCEDLN N#CCN1CC[C@@H](Oc2cc(O)cc(O)c2[N+](=O)[O-])C1 ZINC001228971891 805493827 /nfs/dbraw/zinc/49/38/27/805493827.db2.gz SPBCUGIQUWXGEX-SECBINFHSA-N 0 2 279.252 0.983 20 30 CCEDLN C[NH+]1CCC(C#N)([N-]S(=O)(=O)C(F)(F)F)CC1 ZINC001252400534 807818673 /nfs/dbraw/zinc/81/86/73/807818673.db2.gz BPFVOQJPTOVLKR-UHFFFAOYSA-N 0 2 271.264 0.414 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1c(C)noc1C ZINC001258761983 808700476 /nfs/dbraw/zinc/70/04/76/808700476.db2.gz LUEAONITQPUMHB-MRVPVSSYSA-N 0 2 287.297 0.025 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cccc(C#N)c1 ZINC001259127689 808734621 /nfs/dbraw/zinc/73/46/21/808734621.db2.gz YXBGKUKQBMYXFE-LLVKDONJSA-N 0 2 293.304 0.292 20 30 CCEDLN C#CC[N@@H+](C)C[C@@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001265387312 809770680 /nfs/dbraw/zinc/77/06/80/809770680.db2.gz XOOSYRDIIQWNJE-LBPRGKRZSA-N 0 2 290.367 0.841 20 30 CCEDLN C#CC[N@H+](C)C[C@@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001265387312 809770683 /nfs/dbraw/zinc/77/06/83/809770683.db2.gz XOOSYRDIIQWNJE-LBPRGKRZSA-N 0 2 290.367 0.841 20 30 CCEDLN CC#CC[N@H+]1CC[C@H](N(C)C(=O)Cn2cc[nH+]c2C)C1 ZINC001033669282 818877834 /nfs/dbraw/zinc/87/78/34/818877834.db2.gz QDYCQYSGKXEFDA-AWEZNQCLSA-N 0 2 274.368 0.748 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H]1CCCC[NH+](CCO)C1 ZINC001034250365 819135080 /nfs/dbraw/zinc/13/50/80/819135080.db2.gz SVCXEUIMZZXHIE-GJZGRUSLSA-N 0 2 293.411 0.047 20 30 CCEDLN C#CC[NH+]1C[C@@H](C)[C@H](NC(=O)[C@H]2C[N@@H+](C(C)C)CCO2)C1 ZINC001080324877 820549644 /nfs/dbraw/zinc/54/96/44/820549644.db2.gz HSZKSLIDPPZQND-RBSFLKMASA-N 0 2 293.411 0.165 20 30 CCEDLN C#CCC[N@H+]1CC[C@H]1CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001085550245 821785634 /nfs/dbraw/zinc/78/56/34/821785634.db2.gz OLTMECDAUJEQBV-NSHDSACASA-N 0 2 276.340 0.593 20 30 CCEDLN C#CCC[N@@H+]1CC[C@H]1CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001085550245 821785639 /nfs/dbraw/zinc/78/56/39/821785639.db2.gz OLTMECDAUJEQBV-NSHDSACASA-N 0 2 276.340 0.593 20 30 CCEDLN C=C(CC)CNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC001129839152 837572603 /nfs/dbraw/zinc/57/26/03/837572603.db2.gz JFLFJKVYXCEZRK-UHFFFAOYSA-N 0 2 261.285 0.154 20 30 CCEDLN CCOC(=O)C(C#N)Nc1ncc(Cl)nc1C#N ZINC001159320471 839123919 /nfs/dbraw/zinc/12/39/19/839123919.db2.gz VZIJIPIRORDNLV-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1ncc(Cl)nc1C#N ZINC001159320471 839123922 /nfs/dbraw/zinc/12/39/22/839123922.db2.gz VZIJIPIRORDNLV-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOCCS(=O)(=O)Nc1cnc(C#N)cn1 ZINC001187237451 844674320 /nfs/dbraw/zinc/67/43/20/844674320.db2.gz HDOUQBNUOHRNPY-UHFFFAOYSA-N 0 2 256.287 0.126 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccncc2)CCC1=O ZINC001190876074 845532722 /nfs/dbraw/zinc/53/27/22/845532722.db2.gz BCDKLXRIMRLJFR-VIFPVBQESA-N 0 2 265.294 0.185 20 30 CCEDLN CCOC(=O)[C@H](NS(=O)(=O)CC#N)c1ccccn1 ZINC001192996001 845950018 /nfs/dbraw/zinc/95/00/18/845950018.db2.gz OCSXJEXNGKSJNU-SNVBAGLBSA-N 0 2 283.309 0.129 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ccc(C(N)=O)c(O)c1 ZINC001193162384 846010047 /nfs/dbraw/zinc/01/00/47/846010047.db2.gz YLCYJVMBWHTJFO-ZCFIWIBFSA-N 0 2 269.282 0.145 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccccc1N ZINC001193948257 846192596 /nfs/dbraw/zinc/19/25/96/846192596.db2.gz MZRHLUHYPDZSPJ-SECBINFHSA-N 0 2 283.309 0.002 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)C(F)C(F)(F)F)CCCO1 ZINC001200556035 847651231 /nfs/dbraw/zinc/65/12/31/847651231.db2.gz VZVUMYZGNCHCPC-BDAKNGLRSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)[C@H](F)C(F)(F)F)CCCO1 ZINC001200556035 847651237 /nfs/dbraw/zinc/65/12/37/847651237.db2.gz VZVUMYZGNCHCPC-BDAKNGLRSA-N 0 2 297.252 0.617 20 30 CCEDLN C#CC[N@H+]1CC[C@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@@H]21 ZINC001042015069 850557207 /nfs/dbraw/zinc/55/72/07/850557207.db2.gz BOKAJHVJHCWLOE-RYUDHWBXSA-N 0 2 288.351 0.593 20 30 CCEDLN C#CC[N@@H+]1CC[C@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@@H]21 ZINC001042015069 850557208 /nfs/dbraw/zinc/55/72/08/850557208.db2.gz BOKAJHVJHCWLOE-RYUDHWBXSA-N 0 2 288.351 0.593 20 30 CCEDLN CC(C)[C@@H](C#N)NS(=O)(=O)N=S(C)(C)=O ZINC000903117751 852141270 /nfs/dbraw/zinc/14/12/70/852141270.db2.gz MCRZKTRWHSTTQS-SSDOTTSWSA-N 0 2 253.349 0.097 20 30 CCEDLN C#CCN1CC2(C1)CN(C(=O)[C@@H](F)C(F)(F)F)CCO2 ZINC001053262767 852720474 /nfs/dbraw/zinc/72/04/74/852720474.db2.gz CCDCHZNUIHGELJ-SECBINFHSA-N 0 2 294.248 0.433 20 30 CCEDLN C#CCN1CC2(C1)CN(C(=O)C(F)C(F)(F)F)CCO2 ZINC001053262767 852720470 /nfs/dbraw/zinc/72/04/70/852720470.db2.gz CCDCHZNUIHGELJ-SECBINFHSA-N 0 2 294.248 0.433 20 30 CCEDLN C[C@]1(NC(=O)C(F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616151 912941620 /nfs/dbraw/zinc/94/16/20/912941620.db2.gz SPWLTUXRLSXDKN-CBAPKCEASA-N 0 2 267.226 0.991 20 30 CCEDLN C[C@]1(NC(=O)[C@H](F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616151 912941638 /nfs/dbraw/zinc/94/16/38/912941638.db2.gz SPWLTUXRLSXDKN-CBAPKCEASA-N 0 2 267.226 0.991 20 30 CCEDLN CC(C)n1nnc(NS(=O)(=O)c2ccc(C#N)cc2)n1 ZINC001414342294 894412657 /nfs/dbraw/zinc/41/26/57/894412657.db2.gz NXYVPKXKPMGAPN-UHFFFAOYSA-N 0 2 292.324 0.926 20 30 CCEDLN C#CC[N@@H+](C)C[C@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001494125364 898688494 /nfs/dbraw/zinc/68/84/94/898688494.db2.gz OCXKORKJYKVDLH-LLVKDONJSA-N 0 2 276.340 0.451 20 30 CCEDLN C#CC[N@H+](C)C[C@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001494125364 898688495 /nfs/dbraw/zinc/68/84/95/898688495.db2.gz OCXKORKJYKVDLH-LLVKDONJSA-N 0 2 276.340 0.451 20 30 CCEDLN C#CC[N@H+](C)CCCN(C)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC001280821957 904156002 /nfs/dbraw/zinc/15/60/02/904156002.db2.gz IARVOVUNTPJKIW-CQSZACIVSA-N 0 2 288.395 0.859 20 30 CCEDLN C=CCCSCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337220745 921220062 /nfs/dbraw/zinc/22/00/62/921220062.db2.gz KOEBWHULGKRBOF-UHFFFAOYSA-N 0 2 280.353 0.666 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCCC23CC3)c(C#N)c1=O ZINC001337237315 921220679 /nfs/dbraw/zinc/22/06/79/921220679.db2.gz MGLHTUOSXKKNFO-VIFPVBQESA-N 0 2 260.297 0.690 20 30 CCEDLN C=CCC(C)(C)C(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001317463037 909241517 /nfs/dbraw/zinc/24/15/17/909241517.db2.gz QGHZUROKJFBURU-UHFFFAOYSA-N 0 2 281.360 0.661 20 30 CCEDLN C=CCC(C)(C)C(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001317463037 909241528 /nfs/dbraw/zinc/24/15/28/909241528.db2.gz QGHZUROKJFBURU-UHFFFAOYSA-N 0 2 281.360 0.661 20 30 CCEDLN N#CCSCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001322791217 911957983 /nfs/dbraw/zinc/95/79/83/911957983.db2.gz JXDFZUWHJKIAIJ-QMMMGPOBSA-N 0 2 281.341 0.473 20 30 CCEDLN CN(CC1CCCC1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336489099 920800744 /nfs/dbraw/zinc/80/07/44/920800744.db2.gz HXIOXANWUAQTOD-UHFFFAOYSA-N 0 2 262.313 0.572 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1cnccn1 ZINC001342679107 923052595 /nfs/dbraw/zinc/05/25/95/923052595.db2.gz APBUJTICNBOKOX-NSHDSACASA-N 0 2 283.291 0.734 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1cncnc1 ZINC001357660776 926579954 /nfs/dbraw/zinc/57/99/54/926579954.db2.gz ALOQYOKHGOKBFM-LLVKDONJSA-N 0 2 283.291 0.734 20 30 CCEDLN C[C@@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001428224077 929201141 /nfs/dbraw/zinc/20/11/41/929201141.db2.gz VRKMBPNBSYGYCR-DKXJUACHSA-N 0 2 295.236 0.810 20 30 CCEDLN C[C@@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001428224077 929201152 /nfs/dbraw/zinc/20/11/52/929201152.db2.gz VRKMBPNBSYGYCR-DKXJUACHSA-N 0 2 295.236 0.810 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@]2(O)CCCC2(C)C)c(C#N)c1=O ZINC001363727709 929525386 /nfs/dbraw/zinc/52/53/86/929525386.db2.gz JFDSOLSKJIOIIG-AWEZNQCLSA-N 0 2 292.339 0.298 20 30 CCEDLN C=C(C)Cn1cc(C(=O)OC)cc(-c2nn[nH]n2)c1=O ZINC000095129576 944606676 /nfs/dbraw/zinc/60/66/76/944606676.db2.gz SDRKXYHULQTYEV-UHFFFAOYSA-N 0 2 275.268 0.391 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@H](C)C[C@@H](C(=O)[O-])C2)c1=S ZINC001602731203 971412393 /nfs/dbraw/zinc/41/23/93/971412393.db2.gz YCZKJOQPGGYZPK-NXEZZACHSA-N 0 2 297.384 0.995 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@H](C)C[C@@H](C(=O)[O-])C2)c1=S ZINC001602731203 971412395 /nfs/dbraw/zinc/41/23/95/971412395.db2.gz YCZKJOQPGGYZPK-NXEZZACHSA-N 0 2 297.384 0.995 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H](O)COc1ccc(C)cc1 ZINC001588424716 958218013 /nfs/dbraw/zinc/21/80/13/958218013.db2.gz WRBAHJBJHCFWRB-CYBMUJFWSA-N 0 2 277.320 0.755 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H](O)COc1ccc(C)cc1 ZINC001588424716 958218032 /nfs/dbraw/zinc/21/80/32/958218032.db2.gz WRBAHJBJHCFWRB-CYBMUJFWSA-N 0 2 277.320 0.755 20 30 CCEDLN C=C(Cl)C[N@@H+]1C[C@@H](NC(=O)CNC(=O)[O-])C(C)(C)C1 ZINC001573339430 962890411 /nfs/dbraw/zinc/89/04/11/962890411.db2.gz SMOKSFIQFKIVKO-SECBINFHSA-N 0 2 289.763 0.833 20 30 CCEDLN C=C(Cl)C[N@H+]1C[C@@H](NC(=O)CNC(=O)[O-])C(C)(C)C1 ZINC001573339430 962890426 /nfs/dbraw/zinc/89/04/26/962890426.db2.gz SMOKSFIQFKIVKO-SECBINFHSA-N 0 2 289.763 0.833 20 30 CCEDLN CCC[N@H+](CC(=O)[O-])[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC001603666642 974037654 /nfs/dbraw/zinc/03/76/54/974037654.db2.gz LKPGOVBCOZCFNO-ZDUSSCGKSA-N 0 2 275.308 0.881 20 30 CCEDLN CCC[N@@H+](CC(=O)[O-])[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC001603666642 974037665 /nfs/dbraw/zinc/03/76/65/974037665.db2.gz LKPGOVBCOZCFNO-ZDUSSCGKSA-N 0 2 275.308 0.881 20 30 CCEDLN C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N(CC#N)CCC(=O)[O-] ZINC001592906400 979846017 /nfs/dbraw/zinc/84/60/17/979846017.db2.gz GJPASPSAZRUZHC-VIFPVBQESA-N 0 2 264.285 0.415 20 30 CCEDLN C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N(CC#N)CCC(=O)[O-] ZINC001592906400 979846020 /nfs/dbraw/zinc/84/60/20/979846020.db2.gz GJPASPSAZRUZHC-VIFPVBQESA-N 0 2 264.285 0.415 20 30 CCEDLN C#CC[N@@H+](CC(=O)N[C@H](CC(C)C)C(=O)[O-])C1CSC1 ZINC001588465853 983496855 /nfs/dbraw/zinc/49/68/55/983496855.db2.gz KPUAQOCATHJPOQ-GFCCVEGCSA-N 0 2 298.408 0.653 20 30 CCEDLN C#CC[N@H+](CC(=O)N[C@H](CC(C)C)C(=O)[O-])C1CSC1 ZINC001588465853 983496857 /nfs/dbraw/zinc/49/68/57/983496857.db2.gz KPUAQOCATHJPOQ-GFCCVEGCSA-N 0 2 298.408 0.653 20 30 CCEDLN C=C[C@H](C(=O)OC)[NH+]1CCC2(C[C@@H]2C(=O)[O-])CC1 ZINC001588671725 983821717 /nfs/dbraw/zinc/82/17/17/983821717.db2.gz HJTNINNPOMQVTC-NXEZZACHSA-N 0 2 253.298 0.901 20 30 CCEDLN C=CCN1CC[C@H]([NH2+]C(C)(C)c2nocc2C(=O)[O-])C1=O ZINC001588838449 984338152 /nfs/dbraw/zinc/33/81/52/984338152.db2.gz FLFWXSZBHUOARF-JTQLQIEISA-N 0 2 293.323 0.984 20 30 CCEDLN COc1c(N)[nH+]cnc1N1CCC(C#N)(C(=O)[O-])CC1 ZINC001599335462 997827049 /nfs/dbraw/zinc/82/70/49/997827049.db2.gz IRNYIVSGHHDEIN-UHFFFAOYSA-N 0 2 277.284 0.262 20 30 CCEDLN COc1c(N)nc[nH+]c1N1CCC(C#N)(C(=O)[O-])CC1 ZINC001599335462 997827059 /nfs/dbraw/zinc/82/70/59/997827059.db2.gz IRNYIVSGHHDEIN-UHFFFAOYSA-N 0 2 277.284 0.262 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)C1CCN(CC(F)F)CC1 ZINC000601638520 362335670 /nfs/dbraw/zinc/33/56/70/362335670.db2.gz IOVIFHGFFPRGKL-UHFFFAOYSA-N 0 2 283.282 0.619 20 30 CCEDLN Cn1ncc2c1C[C@H](C(=O)N=c1[nH][nH]cc1C#N)CC2 ZINC000601639298 362336442 /nfs/dbraw/zinc/33/64/42/362336442.db2.gz NLENMYHRQOKUBV-MRVPVSSYSA-N 0 2 270.296 0.180 20 30 CCEDLN COc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000026269941 348094110 /nfs/dbraw/zinc/09/41/10/348094110.db2.gz FAWPHYIFWBLOOH-UHFFFAOYSA-N 0 2 268.236 0.809 20 30 CCEDLN COc1ncccc1CNC(=O)[C@@H](C)n1cnc(C#N)n1 ZINC000346681677 137299077 /nfs/dbraw/zinc/29/90/77/137299077.db2.gz ZCGQURKFDLCKOF-SECBINFHSA-N 0 2 286.295 0.431 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccccc1-n1cccn1 ZINC000056214300 348589346 /nfs/dbraw/zinc/58/93/46/348589346.db2.gz WVLQDHIEYKYYQZ-UHFFFAOYSA-N 0 2 269.264 0.663 20 30 CCEDLN N#Cc1cccc(S(=O)(=O)Nc2cnn(CCO)c2)c1 ZINC000067659939 348780679 /nfs/dbraw/zinc/78/06/79/348780679.db2.gz YWZNZQCUGXHYED-UHFFFAOYSA-N 0 2 292.320 0.548 20 30 CCEDLN N#Cc1cccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000080974914 349236486 /nfs/dbraw/zinc/23/64/86/349236486.db2.gz IXOIQHKDJQYWCB-UHFFFAOYSA-N 0 2 271.280 0.332 20 30 CCEDLN COC(=O)c1coc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000185189833 351437007 /nfs/dbraw/zinc/43/70/07/351437007.db2.gz SFVHLTYYANPPLB-UHFFFAOYSA-N 0 2 285.219 0.785 20 30 CCEDLN CN1CC[N@@H+](C)C[C@@H]1C[NH2+]Cc1cccc(C#N)c1 ZINC000225313456 352001316 /nfs/dbraw/zinc/00/13/16/352001316.db2.gz VNDYNVUNFFLAFF-HNNXBMFYSA-N 0 2 258.369 0.894 20 30 CCEDLN CC(C)n1cc(C#N)c(NS(=O)(=O)N2CCC2)n1 ZINC000556799907 291007444 /nfs/dbraw/zinc/00/74/44/291007444.db2.gz RKFNWQQODCSUJU-UHFFFAOYSA-N 0 2 269.330 0.698 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2cnc(C)c(C#N)c2)nn1C ZINC000427656158 235374575 /nfs/dbraw/zinc/37/45/75/235374575.db2.gz VPRBAYRPVKZFOT-UHFFFAOYSA-N 0 2 292.324 0.499 20 30 CCEDLN Cn1ccc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)cc1=O ZINC000359720456 356879271 /nfs/dbraw/zinc/87/92/71/356879271.db2.gz VRIWEAPRLHOBLG-UHFFFAOYSA-N 0 2 283.291 0.532 20 30 CCEDLN COCc1nsc(NC2CCN(CC#N)CC2)n1 ZINC000610541665 363574259 /nfs/dbraw/zinc/57/42/59/363574259.db2.gz IRHGYBLCUYUWBQ-UHFFFAOYSA-N 0 2 267.358 0.506 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2nc(C3CCCC3)no2)c1=O ZINC000569810607 358795768 /nfs/dbraw/zinc/79/57/68/358795768.db2.gz QULZQKVKVHYYCC-UHFFFAOYSA-N 0 2 287.279 0.497 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)ccn1 ZINC000569852443 358800650 /nfs/dbraw/zinc/80/06/50/358800650.db2.gz VMPCTDQYLUVIEF-SNVBAGLBSA-N 0 2 298.306 0.797 20 30 CCEDLN N#Cc1cccc(CC(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000576088719 359044784 /nfs/dbraw/zinc/04/47/84/359044784.db2.gz GNXSAXZGFNDIPG-UHFFFAOYSA-N 0 2 285.307 0.673 20 30 CCEDLN C[C@@H](NC(=O)c1cccs1)C(=O)N=c1[nH][nH]cc1C#N ZINC000589820455 359402996 /nfs/dbraw/zinc/40/29/96/359402996.db2.gz QDCUPEPNEZSVOP-SSDOTTSWSA-N 0 2 289.320 0.522 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)NC2CCCCCC2)c1=O ZINC000592354976 359823336 /nfs/dbraw/zinc/82/33/36/359823336.db2.gz OFULNPBQPHPFBW-UHFFFAOYSA-N 0 2 290.323 0.247 20 30 CCEDLN CCc1nc(Cn2c(=O)[nH]cc(C#N)c2=O)cs1 ZINC000592355015 359823529 /nfs/dbraw/zinc/82/35/29/359823529.db2.gz VJEVKYDNIVCDAY-UHFFFAOYSA-N 0 2 262.294 0.475 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn(C3CCC3)nn2)c1C#N ZINC000592948237 359993107 /nfs/dbraw/zinc/99/31/07/359993107.db2.gz YKCZKNPUGPFCMV-UHFFFAOYSA-N 0 2 271.284 0.581 20 30 CCEDLN COC[C@H](OC)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000598733746 361501468 /nfs/dbraw/zinc/50/14/68/361501468.db2.gz DFNLZDAAVRFOTJ-VIFPVBQESA-N 0 2 264.285 0.181 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cnc2n1CCC2 ZINC000598735513 361502759 /nfs/dbraw/zinc/50/27/59/361502759.db2.gz RKOHFUODTAOWAJ-UHFFFAOYSA-N 0 2 282.307 0.976 20 30 CCEDLN N#Cc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1Cl ZINC000612610324 363967534 /nfs/dbraw/zinc/96/75/34/363967534.db2.gz WSHVOTMLGXNHNU-UHFFFAOYSA-N 0 2 277.671 0.965 20 30 CCEDLN N#Cc1cc(O)cc(C(=O)N2CCc3[nH]nnc3C2)c1 ZINC000615765707 365082275 /nfs/dbraw/zinc/08/22/75/365082275.db2.gz WPUMXQNXOIUBFP-UHFFFAOYSA-N 0 2 269.264 0.580 20 30 CCEDLN C=CCCN(C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640338814 376330973 /nfs/dbraw/zinc/33/09/73/376330973.db2.gz RSKKJTVFPROMSW-UHFFFAOYSA-N 0 2 263.301 0.298 20 30 CCEDLN CC[C@H](CC#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000183911690 388765016 /nfs/dbraw/zinc/76/50/16/388765016.db2.gz UIANTXGTLWFNQP-MRVPVSSYSA-N 0 2 287.279 0.033 20 30 CCEDLN C=CCC[C@H](O)C[NH+]1CCN(C(=O)C[NH+](C)C)CC1 ZINC000305095027 389084796 /nfs/dbraw/zinc/08/47/96/389084796.db2.gz RRNVREJIYNPHTM-ZDUSSCGKSA-N 0 2 269.389 0.019 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N(CC#N)CC#N)c2=O ZINC000358327573 389148614 /nfs/dbraw/zinc/14/86/14/389148614.db2.gz BDGGRUNOXCTEKX-UHFFFAOYSA-N 0 2 270.252 0.163 20 30 CCEDLN CC#CCN(C)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000341006967 389180018 /nfs/dbraw/zinc/18/00/18/389180018.db2.gz QOIMQRSEAUBXEH-UHFFFAOYSA-N 0 2 258.281 0.769 20 30 CCEDLN C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000129360337 389186523 /nfs/dbraw/zinc/18/65/23/389186523.db2.gz MMDUXUNGJASHCZ-UONOGXRCSA-N 0 2 281.400 0.331 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)NCCCC#N)[nH]1 ZINC000345597343 389310709 /nfs/dbraw/zinc/31/07/09/389310709.db2.gz WNMOOANPHLSLTA-UHFFFAOYSA-N 0 2 250.306 0.880 20 30 CCEDLN N#Cc1nc(NC(=O)CC2(O)CCCC2)[nH]c1C#N ZINC000159579418 389369278 /nfs/dbraw/zinc/36/92/78/389369278.db2.gz PTZGGXNSDIRTGP-UHFFFAOYSA-N 0 2 259.269 0.787 20 30 CCEDLN CC1(C)C[C@@H]1C(=O)NS(=O)(=O)c1cncc(C#N)c1 ZINC000408483751 389365699 /nfs/dbraw/zinc/36/56/99/389365699.db2.gz CGZZTRXQGJSPPO-SNVBAGLBSA-N 0 2 279.321 0.804 20 30 CCEDLN N#C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2O)CCO1 ZINC000271299854 389441107 /nfs/dbraw/zinc/44/11/07/389441107.db2.gz SCIHRYWFFJXTKM-SECBINFHSA-N 0 2 277.236 0.665 20 30 CCEDLN N#C[C@H]1COCCN1C(=O)C1=NN(c2ccccc2)CC1=O ZINC000175902457 389549290 /nfs/dbraw/zinc/54/92/90/389549290.db2.gz DIEOLPZCGWOZCS-LBPRGKRZSA-N 0 2 298.302 0.942 20 30 CCEDLN CCOC(=O)Cn1cnc(=NC(=O)N[C@H](CC)CC#N)[nH]1 ZINC000425700666 389655371 /nfs/dbraw/zinc/65/53/71/389655371.db2.gz KEPKENUPSOWWJP-SECBINFHSA-N 0 2 294.315 0.077 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2nnc(C3CC3)n2C2CC2)c1=O ZINC000572158264 390770768 /nfs/dbraw/zinc/77/07/68/390770768.db2.gz IHUNVLGKKPIXDT-UHFFFAOYSA-N 0 2 298.306 0.260 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2CN(CC(F)(F)F)C2)c1C#N ZINC000357247583 144073846 /nfs/dbraw/zinc/07/38/46/144073846.db2.gz BTXQMBDWJRJFBF-UHFFFAOYSA-N 0 2 287.245 0.444 20 30 CCEDLN C=C(C)CN(C)C(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651654882 411911980 /nfs/dbraw/zinc/91/19/80/411911980.db2.gz FQHQEJKGSDIBQQ-UHFFFAOYSA-N 0 2 265.317 0.254 20 30 CCEDLN C=CCC(C)(C)CNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651822565 411937580 /nfs/dbraw/zinc/93/75/80/411937580.db2.gz CEBWERVAPLXGDP-UHFFFAOYSA-N 0 2 293.371 0.938 20 30 CCEDLN C=CCNC(=O)CNC(=O)c1cc(F)c(O)c(F)c1 ZINC000186989465 262332827 /nfs/dbraw/zinc/33/28/27/262332827.db2.gz ZKBAJHBTJSXXOM-UHFFFAOYSA-N 0 2 270.235 0.702 20 30 CCEDLN CC(C)(C)[C@@H](C#N)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000292083612 263128337 /nfs/dbraw/zinc/12/83/37/263128337.db2.gz MVSDHHPXQZMNFW-ZCFIWIBFSA-N 0 2 269.330 0.245 20 30 CCEDLN C[C@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000340432692 263143628 /nfs/dbraw/zinc/14/36/28/263143628.db2.gz GZZFLYMZPLROOJ-RXMQYKEDSA-N 0 2 259.225 0.078 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)CSc1n[n-]c(=[NH2+])n1C ZINC000564469190 327162548 /nfs/dbraw/zinc/16/25/48/327162548.db2.gz ALZCYHDFJXKLFV-QMMMGPOBSA-N 0 2 282.373 0.328 20 30 CCEDLN COCCN(CC#N)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000457182615 331214295 /nfs/dbraw/zinc/21/42/95/331214295.db2.gz NLCDCPSYAGODGD-UHFFFAOYSA-N 0 2 279.252 0.913 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+]2C[C@H](C)CC[C@H]2C)CC1 ZINC000490761058 332113287 /nfs/dbraw/zinc/11/32/87/332113287.db2.gz RGEVQHDNBVTWDZ-HUUCEWRRSA-N 0 2 277.412 0.884 20 30 CCEDLN Cc1cc(C(=O)N[C@H](C#N)C2CC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000174727602 333006473 /nfs/dbraw/zinc/00/64/73/333006473.db2.gz PUOHKHLKKMZVSU-SECBINFHSA-N 0 2 299.290 0.364 20 30 CCEDLN CCCN1C[C@@H](C(=O)N=c2[nH][nH]c(C)c2C#N)CC1=O ZINC000412289277 528270621 /nfs/dbraw/zinc/27/06/21/528270621.db2.gz SGKYFRMBEFXLTI-VIFPVBQESA-N 0 2 275.312 0.209 20 30 CCEDLN CC(C)(C)c1nc(=NCCn2cnc(C#N)n2)s[nH]1 ZINC000343534828 535159723 /nfs/dbraw/zinc/15/97/23/535159723.db2.gz FUKNLKGCMKNTDU-UHFFFAOYSA-N 0 2 277.357 0.833 20 30 CCEDLN CC(C)(C)c1nsc(NCCn2cnc(C#N)n2)n1 ZINC000343534828 535159726 /nfs/dbraw/zinc/15/97/26/535159726.db2.gz FUKNLKGCMKNTDU-UHFFFAOYSA-N 0 2 277.357 0.833 20 30 CCEDLN COC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)OC ZINC000777870622 581138011 /nfs/dbraw/zinc/13/80/11/581138011.db2.gz VEQKYOZXDLNELQ-KUKWCLJQSA-N 0 2 282.252 0.907 20 30 CCEDLN CCn1cc(S(=O)(=O)Nc2cnn(CC#N)c2)cn1 ZINC000727359655 581317461 /nfs/dbraw/zinc/31/74/61/581317461.db2.gz RIOBBWOCKIHIHM-UHFFFAOYSA-N 0 2 280.313 0.424 20 30 CCEDLN C=CCNC(=O)NC(=O)C[NH+]1C[C@@H](C)N(C(=O)[O-])[C@H](C)C1 ZINC000738494331 581361532 /nfs/dbraw/zinc/36/15/32/581361532.db2.gz AMZLAOOXHHZEIH-NXEZZACHSA-N 0 2 298.343 0.071 20 30 CCEDLN CCOC(=O)c1cnc(N=NC2C(=O)OC[C@H]2C)nc1C ZINC000794927398 581391512 /nfs/dbraw/zinc/39/15/12/581391512.db2.gz LNJHWWBNVVHHGQ-SSDOTTSWSA-N 0 2 292.295 0.923 20 30 CCEDLN C=CCOCCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000797323189 581464915 /nfs/dbraw/zinc/46/49/15/581464915.db2.gz DRVWGRAHXDQHHN-UHFFFAOYSA-N 0 2 291.307 0.619 20 30 CCEDLN Cc1nnc(S)n(N=Cc2cnn3ccccc23)c1=O ZINC000729636196 581608152 /nfs/dbraw/zinc/60/81/52/581608152.db2.gz WTZRVZXUFLDVJJ-UHFFFAOYSA-N 0 2 286.320 0.765 20 30 CCEDLN C[N@H+](CC(=O)[O-])CC(=O)NCc1cccc(C#N)c1 ZINC000739631671 581628040 /nfs/dbraw/zinc/62/80/40/581628040.db2.gz RSWNCSFKQODZRW-UHFFFAOYSA-N 0 2 261.281 0.191 20 30 CCEDLN C[N@@H+](CC(=O)[O-])CC(=O)NCc1cccc(C#N)c1 ZINC000739631671 581628043 /nfs/dbraw/zinc/62/80/43/581628043.db2.gz RSWNCSFKQODZRW-UHFFFAOYSA-N 0 2 261.281 0.191 20 30 CCEDLN N#CC1(C(=O)NCC[NH+]2CCN(C(=O)[O-])CC2)CCC1 ZINC000740309396 581663904 /nfs/dbraw/zinc/66/39/04/581663904.db2.gz GTLJGTYQJLDUHV-UHFFFAOYSA-N 0 2 280.328 0.092 20 30 CCEDLN C/N=C1/SC(CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814467 581737709 /nfs/dbraw/zinc/73/77/09/581737709.db2.gz CAYVEIZAASIQHE-LRYPNONWSA-N 0 2 279.325 0.365 20 30 CCEDLN C/N=C1/S[C@@H](CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814467 581737713 /nfs/dbraw/zinc/73/77/13/581737713.db2.gz CAYVEIZAASIQHE-LRYPNONWSA-N 0 2 279.325 0.365 20 30 CCEDLN C#Cc1cccc(-n2c(O)c(C(=O)OCC)[nH]c2=O)c1 ZINC000771841849 581829445 /nfs/dbraw/zinc/82/94/45/581829445.db2.gz KIVYFDNEHALHHA-NSHDSACASA-N 0 2 272.260 0.656 20 30 CCEDLN CN(C)c1cc(C([O-])=C(C#N)C(=O)NC2CC2)cc[nH+]1 ZINC000773980369 581951255 /nfs/dbraw/zinc/95/12/55/581951255.db2.gz SDRCGCHQPBGSAA-NSHDSACASA-N 0 2 272.308 0.749 20 30 CCEDLN CN1CC[C@@H]([N@H+](C)[C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515626 581970938 /nfs/dbraw/zinc/97/09/38/581970938.db2.gz YWSXXDKFXUXZMB-CHWSQXEVSA-N 0 2 287.319 0.846 20 30 CCEDLN CN1CC[C@@H]([N@@H+](C)[C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515626 581970941 /nfs/dbraw/zinc/97/09/41/581970941.db2.gz YWSXXDKFXUXZMB-CHWSQXEVSA-N 0 2 287.319 0.846 20 30 CCEDLN CC(C)S(=O)(=O)NN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000749748870 582021306 /nfs/dbraw/zinc/02/13/06/582021306.db2.gz RCDLTWNBUCNGTM-UHFFFAOYSA-N 0 2 287.297 0.962 20 30 CCEDLN C=CCCC[C@@H](C)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000776016408 582049372 /nfs/dbraw/zinc/04/93/72/582049372.db2.gz QWCOZMGNTGCCSP-SNVBAGLBSA-N 0 2 289.339 0.932 20 30 CCEDLN C[C@@H](C#N)CNC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000738597423 582065179 /nfs/dbraw/zinc/06/51/79/582065179.db2.gz SCGDWXOFEQDOLW-JTQLQIEISA-N 0 2 282.344 0.336 20 30 CCEDLN N#CCCn1ncc2c1nc[nH+]c2N1CC[C@H](C(=O)[O-])C1 ZINC000819091207 596902919 /nfs/dbraw/zinc/90/29/19/596902919.db2.gz SMQDLNLQFKNGER-VIFPVBQESA-N 0 2 286.295 0.651 20 30 CCEDLN N#Cc1ccc([C@H](C(=O)[O-])[N@@H+]2C[C@H](O)C[C@H](O)C2)cc1 ZINC000833072122 601557414 /nfs/dbraw/zinc/55/74/14/601557414.db2.gz OQWPBIIJPJJNOK-FRRDWIJNSA-N 0 2 276.292 0.111 20 30 CCEDLN N#Cc1ccc([C@H](C(=O)[O-])[N@H+]2C[C@H](O)C[C@H](O)C2)cc1 ZINC000833072122 601557416 /nfs/dbraw/zinc/55/74/16/601557416.db2.gz OQWPBIIJPJJNOK-FRRDWIJNSA-N 0 2 276.292 0.111 20 30 CCEDLN C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+](C)CC(=O)[O-] ZINC000819883085 605807608 /nfs/dbraw/zinc/80/76/08/605807608.db2.gz NHBDLWOKWOCMIP-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)CC(=O)[O-] ZINC000819883085 605807610 /nfs/dbraw/zinc/80/76/10/605807610.db2.gz NHBDLWOKWOCMIP-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN C#C[C@@H](NC(=O)C[C@H]1SC(=N)NC1=O)C1CCOCC1 ZINC000856111199 613092681 /nfs/dbraw/zinc/09/26/81/613092681.db2.gz OAGFHCUELRRTQH-NXEZZACHSA-N 0 2 295.364 0.087 20 30 CCEDLN C#CCCCNC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000920742879 612981564 /nfs/dbraw/zinc/98/15/64/612981564.db2.gz AOXGGDAWBPWUFY-SNVBAGLBSA-N 0 2 277.328 0.813 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1nn(C)cc1C(=O)OCC ZINC000820802201 612985713 /nfs/dbraw/zinc/98/57/13/612985713.db2.gz HFAHFFZYODVLCX-UHFFFAOYSA-N 0 2 299.352 0.752 20 30 CCEDLN C#CC[C@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000816669186 613057572 /nfs/dbraw/zinc/05/75/72/613057572.db2.gz JREZRQSXXZVXSY-MRVPVSSYSA-N 0 2 264.237 0.414 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H](CC)[N@@H+]1CCO[C@H](CC)C1)C(=O)[O-] ZINC000910050097 613068440 /nfs/dbraw/zinc/06/84/40/613068440.db2.gz FFOPDINNDORIPK-FRRDWIJNSA-N 0 2 296.367 0.469 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H](CC)[N@H+]1CCO[C@H](CC)C1)C(=O)[O-] ZINC000910050097 613068442 /nfs/dbraw/zinc/06/84/42/613068442.db2.gz FFOPDINNDORIPK-FRRDWIJNSA-N 0 2 296.367 0.469 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C)C(=O)[O-] ZINC000910050253 613068977 /nfs/dbraw/zinc/06/89/77/613068977.db2.gz HTKZAGGKCGACFC-BBBLOLIVSA-N 0 2 261.281 0.116 20 30 CCEDLN C#C[C@@H](CO)NC(=O)C1=NN(c2ccccc2CC)CC1=O ZINC000854777442 613090448 /nfs/dbraw/zinc/09/04/48/613090448.db2.gz CKAWISRAZRKHEU-LBPRGKRZSA-N 0 2 299.330 0.864 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])nc1 ZINC000833368965 613183905 /nfs/dbraw/zinc/18/39/05/613183905.db2.gz XXWSKSARDIKHIO-LBPRGKRZSA-N 0 2 284.275 0.212 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])nc1 ZINC000833368965 613183907 /nfs/dbraw/zinc/18/39/07/613183907.db2.gz XXWSKSARDIKHIO-LBPRGKRZSA-N 0 2 284.275 0.212 20 30 CCEDLN C#Cc1cncc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000843879337 613212754 /nfs/dbraw/zinc/21/27/54/613212754.db2.gz XWJONHHWSJNCSS-LLVKDONJSA-N 0 2 297.318 0.906 20 30 CCEDLN C=C(C)[C@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])OCC ZINC000833366755 613362296 /nfs/dbraw/zinc/36/22/96/613362296.db2.gz CQYMZTBGSSMFND-RYUDHWBXSA-N 0 2 295.339 0.893 20 30 CCEDLN C=C(C)[C@H](CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])OCC ZINC000833366755 613362297 /nfs/dbraw/zinc/36/22/97/613362297.db2.gz CQYMZTBGSSMFND-RYUDHWBXSA-N 0 2 295.339 0.893 20 30 CCEDLN C=C1[C@@H](C(=O)NOCCC)[C@@H]1C(=O)NOCCC ZINC000911552730 613418020 /nfs/dbraw/zinc/41/80/20/613418020.db2.gz KQTNFISLPYBRGU-NXEZZACHSA-N 0 2 256.302 0.704 20 30 CCEDLN C=CCC(F)(F)C(=O)NN1C(=O)[C@H](C)N(C)C1=O ZINC000899037565 613454857 /nfs/dbraw/zinc/45/48/57/613454857.db2.gz FFRYYMCEKFAPHD-LURJTMIESA-N 0 2 261.228 0.512 20 30 CCEDLN C=CCCC[C@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000908752719 613473135 /nfs/dbraw/zinc/47/31/35/613473135.db2.gz FAUAVRVEKGKSJH-NSHDSACASA-N 0 2 280.328 0.992 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] ZINC000833375418 613647123 /nfs/dbraw/zinc/64/71/23/613647123.db2.gz WKGHBGTZCRDOBP-STQMWFEESA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] ZINC000833375418 613647125 /nfs/dbraw/zinc/64/71/25/613647125.db2.gz WKGHBGTZCRDOBP-STQMWFEESA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1cc2c(cn1)OCCO2)C(=O)[O-] ZINC000901809394 613882003 /nfs/dbraw/zinc/88/20/03/613882003.db2.gz DCBVCXXSUDXPST-LLVKDONJSA-N 0 2 294.307 0.598 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000829692504 615021333 /nfs/dbraw/zinc/02/13/33/615021333.db2.gz KADSBBXFIOUANN-UHFFFAOYSA-N 0 2 253.302 0.298 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000829692504 615021337 /nfs/dbraw/zinc/02/13/37/615021337.db2.gz KADSBBXFIOUANN-UHFFFAOYSA-N 0 2 253.302 0.298 20 30 CCEDLN CN(C)C[C@@](C)(C#N)NC(=O)C(F)C(F)(F)F ZINC000844526058 615935205 /nfs/dbraw/zinc/93/52/05/615935205.db2.gz AXWBVOAELKQYCP-HTRCEHHLSA-N 0 2 255.215 0.847 20 30 CCEDLN CN(CC(C)(C)C#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000817611396 616050953 /nfs/dbraw/zinc/05/09/53/616050953.db2.gz IRISXRUMYPGOEK-SSDOTTSWSA-N 0 2 268.342 0.551 20 30 CCEDLN N#Cc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cn1 ZINC000734312792 638829698 /nfs/dbraw/zinc/82/96/98/638829698.db2.gz PWWWMRDHEGTKCE-UHFFFAOYSA-N 0 2 292.254 0.894 20 30 CCEDLN N#CCN[C@@H]1CCCN(C(=O)C(F)C(F)(F)F)C1 ZINC000999210430 638967497 /nfs/dbraw/zinc/96/74/97/638967497.db2.gz QUKOLGAHHGVOTD-HTQZYQBOSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN[C@@H]1CCCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC000999210430 638967499 /nfs/dbraw/zinc/96/74/99/638967499.db2.gz QUKOLGAHHGVOTD-HTQZYQBOSA-N 0 2 267.226 0.991 20 30 CCEDLN O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)NC1CC1 ZINC000012786670 639650307 /nfs/dbraw/zinc/65/03/07/639650307.db2.gz AWBDAXCTOPAODE-NXEZZACHSA-N 0 2 297.380 0.422 20 30 CCEDLN C[C@H]1C(=O)N(N=Cc2cc([N+](=O)[O-])ccc2O)C(=O)N1C ZINC000857217345 644484111 /nfs/dbraw/zinc/48/41/11/644484111.db2.gz SDBHVYUGZHKSNF-ZETCQYMHSA-N 0 2 292.251 0.917 20 30 CCEDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N(CC#N)CC#N ZINC000193967005 649565452 /nfs/dbraw/zinc/56/54/52/649565452.db2.gz XUKQAUWCFFZTOS-QMMMGPOBSA-N 0 2 290.245 0.565 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@@H](NC(=O)CNC(=O)[O-])C1 ZINC001573339994 962899157 /nfs/dbraw/zinc/89/91/57/962899157.db2.gz ZKXZBQDDKWYGQI-MRVPVSSYSA-N 0 2 261.709 0.197 20 30 CCEDLN C#CCCCCC(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001266313640 790489446 /nfs/dbraw/zinc/48/94/46/790489446.db2.gz BXJUXYMTEAYTAZ-NSHDSACASA-N 0 2 291.355 0.394 20 30 CCEDLN C=CCN(CCOC)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001121268634 799024501 /nfs/dbraw/zinc/02/45/01/799024501.db2.gz SYKAJVKMICRLJG-UHFFFAOYSA-N 0 2 297.750 0.892 20 30 CCEDLN C#CCN(C)c1nnc(-c2c[nH]n(CC)c2=O)n1CC ZINC001121892826 799085423 /nfs/dbraw/zinc/08/54/23/799085423.db2.gz LKLOUIOABDUVEQ-UHFFFAOYSA-N 0 2 274.328 0.956 20 30 CCEDLN N#Cc1c(Cl)ccnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160850485 802031931 /nfs/dbraw/zinc/03/19/31/802031931.db2.gz ZDIICYHKIKRTCX-LURJTMIESA-N 0 2 295.711 0.554 20 30 CCEDLN C=C[C@@H]1C[C@@]1(NS(=O)(=O)C(F)F)C(=O)OCC ZINC001259961239 808825541 /nfs/dbraw/zinc/82/55/41/808825541.db2.gz BRUJAWRDHNONLD-MUWHJKNJSA-N 0 2 269.269 0.636 20 30 CCEDLN C=CCCCO[C@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001224510762 805044381 /nfs/dbraw/zinc/04/43/81/805044381.db2.gz DJFZFEPURGHCSV-GFCCVEGCSA-N 0 2 293.385 0.558 20 30 CCEDLN C[N@H+]1[C@@H]2C[C@@H](OCCCCP(=O)([O-])O)C[C@H]1[C@@H]1O[C@@H]12 ZINC001225019175 805099788 /nfs/dbraw/zinc/09/97/88/805099788.db2.gz UHCRBICMPVQFOK-YZCVJGAOSA-N 0 2 291.284 0.573 20 30 CCEDLN C[N@@H+]1[C@@H]2C[C@@H](OCCCCP(=O)([O-])O)C[C@H]1[C@@H]1O[C@@H]12 ZINC001225019175 805099795 /nfs/dbraw/zinc/09/97/95/805099795.db2.gz UHCRBICMPVQFOK-YZCVJGAOSA-N 0 2 291.284 0.573 20 30 CCEDLN C[NH+]1[C@@H]2C[C@@H](OCCCC[P@](=O)([O-])O)C[C@H]1[C@@H]1O[C@@H]12 ZINC001225019175 805099809 /nfs/dbraw/zinc/09/98/09/805099809.db2.gz UHCRBICMPVQFOK-YZCVJGAOSA-N 0 2 291.284 0.573 20 30 CCEDLN C#C[C@H](Oc1nc(Cl)cc(=O)[nH]1)C(=O)OCC ZINC001225561875 805140160 /nfs/dbraw/zinc/14/01/60/805140160.db2.gz CIYQNZPROKKZOV-LURJTMIESA-N 0 2 256.645 0.779 20 30 CCEDLN C#C[C@@H](Oc1nc(Cl)cc(=O)[nH]1)C(=O)OCC ZINC001225561877 805140694 /nfs/dbraw/zinc/14/06/94/805140694.db2.gz CIYQNZPROKKZOV-ZCFIWIBFSA-N 0 2 256.645 0.779 20 30 CCEDLN CCN(CCNCC#N)C(=O)C(F)C(F)(F)F ZINC001268451174 812581437 /nfs/dbraw/zinc/58/14/37/812581437.db2.gz FDXMFALOCVAHPN-ZETCQYMHSA-N 0 2 255.215 0.848 20 30 CCEDLN CCN(CCNCC#N)C(=O)[C@H](F)C(F)(F)F ZINC001268451174 812581455 /nfs/dbraw/zinc/58/14/55/812581455.db2.gz FDXMFALOCVAHPN-ZETCQYMHSA-N 0 2 255.215 0.848 20 30 CCEDLN C=CC[NH+]1C[C@@H]2CCN(C(=O)[C@H]3C[N@@H+](C)CCO3)[C@@H]2C1 ZINC001075644773 812780211 /nfs/dbraw/zinc/78/02/11/812780211.db2.gz AIGBTYFFWUTDGU-BFHYXJOUSA-N 0 2 279.384 0.036 20 30 CCEDLN C=C[C@@H](Oc1[nH]c(=O)nc2nccnc21)C(=O)OC ZINC001226989471 814234423 /nfs/dbraw/zinc/23/44/23/814234423.db2.gz KATVVBDNINLURO-ZCFIWIBFSA-N 0 2 262.225 0.232 20 30 CCEDLN C=C(C)C[N@@H+]1CC[C@@H](N(C)C(=O)C2=NC(=O)N(C)C2)C1 ZINC001033390104 818756130 /nfs/dbraw/zinc/75/61/30/818756130.db2.gz AWHHKXLFXQCYSZ-LLVKDONJSA-N 0 2 278.356 0.848 20 30 CCEDLN CCOC(=O)C(C#N)NS(=O)(=O)c1ccco1 ZINC001186876279 844610163 /nfs/dbraw/zinc/61/01/63/844610163.db2.gz UYEYAEKFXWYMQR-SSDOTTSWSA-N 0 2 258.255 0.013 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccco1 ZINC001186876279 844610167 /nfs/dbraw/zinc/61/01/67/844610167.db2.gz UYEYAEKFXWYMQR-SSDOTTSWSA-N 0 2 258.255 0.013 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccoc1 ZINC001188630458 844939627 /nfs/dbraw/zinc/93/96/27/844939627.db2.gz IBRGWQGOGKUGMR-MRVPVSSYSA-N 0 2 258.255 0.013 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NC(=O)c1c(F)ccc(F)c1O ZINC001192718658 845901135 /nfs/dbraw/zinc/90/11/35/845901135.db2.gz FOEXHRDPTDLDCB-MRVPVSSYSA-N 0 2 284.218 0.855 20 30 CCEDLN CNC(=O)c1ccc(NS(=O)(=O)CC#N)c(F)c1 ZINC001192985699 845944394 /nfs/dbraw/zinc/94/43/94/845944394.db2.gz KWFFTIUBRFZFJC-UHFFFAOYSA-N 0 2 271.273 0.451 20 30 CCEDLN N#Cc1cccc(C(=O)n2c(N)csc2=N)c1O ZINC001193635414 846131267 /nfs/dbraw/zinc/13/12/67/846131267.db2.gz SWLQANYCPAAYMC-UHFFFAOYSA-N 0 2 260.278 0.877 20 30 CCEDLN Cc1cc(NC(=O)c2cccc(C#N)c2O)n(N)c(=O)c1 ZINC001193657982 846140142 /nfs/dbraw/zinc/14/01/42/846140142.db2.gz OOJCLOUKASDFHW-UHFFFAOYSA-N 0 2 284.275 0.700 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cn2)CCC1=O ZINC001196223897 846708313 /nfs/dbraw/zinc/70/83/13/846708313.db2.gz CHLWIPAQFWEIRZ-MRVPVSSYSA-N 0 2 299.739 0.838 20 30 CCEDLN N#CCNC1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001100349229 855151762 /nfs/dbraw/zinc/15/17/62/855151762.db2.gz WHZIHOJDDJPIPE-RRQHEKLDSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNC1CC(CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001100349229 855151769 /nfs/dbraw/zinc/15/17/69/855151769.db2.gz WHZIHOJDDJPIPE-RRQHEKLDSA-N 0 2 267.226 0.895 20 30 CCEDLN C=C(C)CCC(=O)N[C@H](C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001282715639 891476112 /nfs/dbraw/zinc/47/61/12/891476112.db2.gz BKAUFTVVOSJUHC-SNVBAGLBSA-N 0 2 293.371 0.803 20 30 CCEDLN C#CCN1CCO[C@](C)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001107956088 897599302 /nfs/dbraw/zinc/59/93/02/897599302.db2.gz GWUMAJRPGYUIDM-MWLCHTKSSA-N 0 2 296.264 0.727 20 30 CCEDLN C#CCN1CCO[C@](C)(CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001107956088 897599325 /nfs/dbraw/zinc/59/93/25/897599325.db2.gz GWUMAJRPGYUIDM-MWLCHTKSSA-N 0 2 296.264 0.727 20 30 CCEDLN CC[C@H](C)[C@](C)(O)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001364532039 898162988 /nfs/dbraw/zinc/16/29/88/898162988.db2.gz JOBVMLNEPNMJTN-ISVAXAHUSA-N 0 2 280.328 0.154 20 30 CCEDLN C=C(C)C[N@@H+](C)C[C@H](O)CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001486330667 898796145 /nfs/dbraw/zinc/79/61/45/898796145.db2.gz INRWSECOCOLYQS-NSHDSACASA-N 0 2 296.371 0.365 20 30 CCEDLN C=C(C)C[N@H+](C)C[C@H](O)CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001486330667 898796153 /nfs/dbraw/zinc/79/61/53/898796153.db2.gz INRWSECOCOLYQS-NSHDSACASA-N 0 2 296.371 0.365 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1(CNC(=O)c2[nH]ncc2F)CC1 ZINC001410809485 899584250 /nfs/dbraw/zinc/58/42/50/899584250.db2.gz XGEIVQNHUOHOMY-ZETCQYMHSA-N 0 2 279.275 0.087 20 30 CCEDLN N#C[C@@H](CCc1ccccc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001411888731 901307149 /nfs/dbraw/zinc/30/71/49/901307149.db2.gz RTBXIWHIRIMPQJ-LLVKDONJSA-N 0 2 285.307 0.899 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)Nn2cnnc2)cc1C#N ZINC001411960917 901360139 /nfs/dbraw/zinc/36/01/39/901360139.db2.gz ADKXRCYSQLQOJG-UHFFFAOYSA-N 0 2 276.281 0.356 20 30 CCEDLN Cc1ccc(C(=O)NCc2nc(O)cc(=O)[nH]2)cc1C#N ZINC001412377171 901671991 /nfs/dbraw/zinc/67/19/91/901671991.db2.gz PJPVWRKETYEKKT-UHFFFAOYSA-N 0 2 284.275 0.998 20 30 CCEDLN Cc1cccnc1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001412867805 902313189 /nfs/dbraw/zinc/31/31/89/902313189.db2.gz CKPJYVUIDUWQBK-UHFFFAOYSA-N 0 2 271.280 0.261 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2(c3ccccn3)CC2)c(C#N)c1=O ZINC001412884794 902331890 /nfs/dbraw/zinc/33/18/90/902331890.db2.gz YFPJMFOUXLYMLQ-UHFFFAOYSA-N 0 2 297.318 0.484 20 30 CCEDLN C[C@@H](CNC(=O)C(F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285728303 905746008 /nfs/dbraw/zinc/74/60/08/905746008.db2.gz IQIWYWXOJPGTFF-OIBJUYFYSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@@H](CNC(=O)[C@@H](F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285728303 905746018 /nfs/dbraw/zinc/74/60/18/905746018.db2.gz IQIWYWXOJPGTFF-OIBJUYFYSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@H]1CC[C@@H](CNc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001337145509 921199478 /nfs/dbraw/zinc/19/94/78/921199478.db2.gz NOAYWZLCZMQLLL-DTWKUNHWSA-N 0 2 262.313 0.793 20 30 CCEDLN O=C(C#Cc1cccs1)NCc1nc(O)cc(=O)[nH]1 ZINC001301577663 907973632 /nfs/dbraw/zinc/97/36/32/907973632.db2.gz VGCIYPIUTCBUCG-UHFFFAOYSA-N 0 2 275.289 0.617 20 30 CCEDLN O=C(C#Cc1cccs1)NCC1=NC(=O)CC(=O)N1 ZINC001301577663 907973642 /nfs/dbraw/zinc/97/36/42/907973642.db2.gz VGCIYPIUTCBUCG-UHFFFAOYSA-N 0 2 275.289 0.617 20 30 CCEDLN C=CCOCCNC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001313070258 908650632 /nfs/dbraw/zinc/65/06/32/908650632.db2.gz ZOSFZFAJHTXSKN-JTQLQIEISA-N 0 2 295.343 0.602 20 30 CCEDLN C=CCOCCNC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001313070259 908652941 /nfs/dbraw/zinc/65/29/41/908652941.db2.gz ZOSFZFAJHTXSKN-SNVBAGLBSA-N 0 2 295.343 0.602 20 30 CCEDLN Cn1c(=O)[nH]c(NCCOC2CCCCC2)c(C#N)c1=O ZINC001339546072 921756404 /nfs/dbraw/zinc/75/64/04/921756404.db2.gz XYBVCSWBTDZNRW-UHFFFAOYSA-N 0 2 292.339 0.706 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)c2cc(C(=O)[O-])co2)CC1 ZINC001339603534 921771774 /nfs/dbraw/zinc/77/17/74/921771774.db2.gz UPMSDWWUCPYLLI-UHFFFAOYSA-N 0 2 276.292 0.759 20 30 CCEDLN C#CCN(CC#C)c1nnc(-c2c[nH]n(CC)c2=O)n1CC ZINC001339687172 921799191 /nfs/dbraw/zinc/79/91/91/921799191.db2.gz FVXKZJPZOPKJKO-UHFFFAOYSA-N 0 2 298.350 0.960 20 30 CCEDLN C=CC(C)(C)CCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336686981 920929330 /nfs/dbraw/zinc/92/93/30/920929330.db2.gz WAOVVZNVYVXPLL-UHFFFAOYSA-N 0 2 262.313 0.959 20 30 CCEDLN C#CCO[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001342895072 923126954 /nfs/dbraw/zinc/12/69/54/923126954.db2.gz NRHHFOAGXLQFJV-VHSXEESVSA-N 0 2 259.265 0.350 20 30 CCEDLN C#C[C@H]1CC[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001348290965 924639212 /nfs/dbraw/zinc/63/92/12/924639212.db2.gz AXYFIQHPVAJOGC-MGCOHNPYSA-N 0 2 272.308 0.549 20 30 CCEDLN CC[C@H](C)[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354090000 926011066 /nfs/dbraw/zinc/01/10/66/926011066.db2.gz NDVLNLIUDCRIKI-JGVFFNPUSA-N 0 2 250.302 0.792 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)Nc2ccccc2)c1=O ZINC001413932257 926933020 /nfs/dbraw/zinc/93/30/20/926933020.db2.gz SBPROCHVUUAVFB-UHFFFAOYSA-N 0 2 270.248 0.047 20 30 CCEDLN CN(CCC#N)C(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001361686865 927249308 /nfs/dbraw/zinc/24/93/08/927249308.db2.gz XZFBTLAKIXVJKF-UHFFFAOYSA-N 0 2 287.279 0.252 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H](O)c1ccc(F)cn1 ZINC001602695689 971311073 /nfs/dbraw/zinc/31/10/73/971311073.db2.gz QBNWOVJXHCQASD-LLVKDONJSA-N 0 2 252.245 0.274 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H](O)c1ccc(F)cn1 ZINC001602695689 971311074 /nfs/dbraw/zinc/31/10/74/971311074.db2.gz QBNWOVJXHCQASD-LLVKDONJSA-N 0 2 252.245 0.274 20 30 CCEDLN N#CCC(=O)N1CC[NH+](Cc2cccc(C(=O)[O-])c2)CC1 ZINC001594605590 956169667 /nfs/dbraw/zinc/16/96/67/956169667.db2.gz HERZZZRFNDZXBM-UHFFFAOYSA-N 0 2 287.319 0.943 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC001588538815 958945520 /nfs/dbraw/zinc/94/55/20/958945520.db2.gz OAHZXHGXMGVXKF-NOZJJQNGSA-N 0 2 276.296 0.319 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@@H](NC(=O)CNC(=O)[O-])C1 ZINC001573339994 962899148 /nfs/dbraw/zinc/89/91/48/962899148.db2.gz ZKXZBQDDKWYGQI-MRVPVSSYSA-N 0 2 261.709 0.197 20 30 CCEDLN CCC[N@@H+](CC(=O)[O-])Cn1ccc(C)c(C#N)c1=O ZINC001605310327 973137032 /nfs/dbraw/zinc/13/70/32/973137032.db2.gz LJFRPUUNGNQRNM-UHFFFAOYSA-N 0 2 263.297 0.783 20 30 CCEDLN CCC[N@H+](CC(=O)[O-])Cn1ccc(C)c(C#N)c1=O ZINC001605310327 973137037 /nfs/dbraw/zinc/13/70/37/973137037.db2.gz LJFRPUUNGNQRNM-UHFFFAOYSA-N 0 2 263.297 0.783 20 30 CCEDLN N#CCc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000399035501 973188413 /nfs/dbraw/zinc/18/84/13/973188413.db2.gz NXKGNQCMYZGIDE-ZDUSSCGKSA-N 0 2 287.319 0.528 20 30 CCEDLN N#CCc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000399035501 973188407 /nfs/dbraw/zinc/18/84/07/973188407.db2.gz NXKGNQCMYZGIDE-ZDUSSCGKSA-N 0 2 287.319 0.528 20 30 CCEDLN Cn1nc(C(=O)[O-])cc1C[NH2+]Cc1nc(C#N)cs1 ZINC001605544681 973746881 /nfs/dbraw/zinc/74/68/81/973746881.db2.gz AHYRIFAAEZOXEG-UHFFFAOYSA-N 0 2 277.309 0.736 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc2c(c1)CCO2 ZINC001588844527 984358638 /nfs/dbraw/zinc/35/86/38/984358638.db2.gz KQNBAMUQSLUMSS-AWEZNQCLSA-N 0 2 290.319 0.639 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1nn(C)cc1C)C(=O)[O-] ZINC001588867281 984431501 /nfs/dbraw/zinc/43/15/01/984431501.db2.gz YXCQAMNNYSSKJC-NSHDSACASA-N 0 2 253.302 0.474 20 30 CCEDLN CCC(C#N)(CC)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001594722031 987208152 /nfs/dbraw/zinc/20/81/52/987208152.db2.gz HKTQTZACKLSITA-JTQLQIEISA-N 0 2 278.312 0.852 20 30 CCEDLN CCC(C#N)(CC)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001594722031 987208155 /nfs/dbraw/zinc/20/81/55/987208155.db2.gz HKTQTZACKLSITA-JTQLQIEISA-N 0 2 278.312 0.852 20 30 CCEDLN C[C@H]([NH2+][C@H]1CCCN(O)C1=O)c1ncc(C(=O)[O-])s1 ZINC001593225106 994344823 /nfs/dbraw/zinc/34/48/23/994344823.db2.gz SGHXVZDNKVELMC-BQBZGAKWSA-N 0 2 285.325 0.872 20 30 CCEDLN Cc1ccc(C[NH+]2CCN(C(=O)C(=O)[O-])CC2)cc1C#N ZINC000600706192 362038035 /nfs/dbraw/zinc/03/80/35/362038035.db2.gz COTJIPPHDVPVHX-UHFFFAOYSA-N 0 2 287.319 0.596 20 30 CCEDLN Cc1cc(NC[C@]2(C(=O)[O-])CCCOC2)c(C#N)c[nH+]1 ZINC000600942758 362094602 /nfs/dbraw/zinc/09/46/02/362094602.db2.gz HMGYNDARIGPQST-CQSZACIVSA-N 0 2 275.308 0.977 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2(CF)CCOCC2)c1C#N ZINC000601680581 362352408 /nfs/dbraw/zinc/35/24/08/362352408.db2.gz RVGBJLIELTYKGC-UHFFFAOYSA-N 0 2 266.276 0.717 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)c2ccnn2C)c1C#N ZINC000601680617 362353132 /nfs/dbraw/zinc/35/31/32/362353132.db2.gz UDFWNEREAPRVLJ-ZETCQYMHSA-N 0 2 258.285 0.487 20 30 CCEDLN C[C@@H]1CN(C(=O)N=c2cccn[nH]2)C[C@@H](C)N1CC#N ZINC000602883914 362863087 /nfs/dbraw/zinc/86/30/87/362863087.db2.gz SDHJPCYEKFBUOK-GHMZBOCLSA-N 0 2 274.328 0.349 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc(Cn2cccn2)cc1 ZINC000050223207 348470601 /nfs/dbraw/zinc/47/06/01/348470601.db2.gz OTFPBAVCRBNOPE-UHFFFAOYSA-N 0 2 283.291 0.722 20 30 CCEDLN COc1ccc(C(=O)NC2=NC(=O)CN2)cc1F ZINC000050222797 348470848 /nfs/dbraw/zinc/47/08/48/348470848.db2.gz VITFMONGIIIEAS-UHFFFAOYSA-N 0 2 251.217 0.625 20 30 CCEDLN N#Cc1nc(NC(=O)CC[C@H]2CCOC2)[nH]c1C#N ZINC000175964437 351151732 /nfs/dbraw/zinc/15/17/32/351151732.db2.gz PDDSSRBFBBGNJK-QMMMGPOBSA-N 0 2 259.269 0.908 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1C(=O)CC#N ZINC000338262945 355311358 /nfs/dbraw/zinc/31/13/58/355311358.db2.gz XPXLABXZVBSPAE-NXEZZACHSA-N 0 2 282.296 0.386 20 30 CCEDLN N#Cc1cccc(F)c1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000353655775 356266688 /nfs/dbraw/zinc/26/66/88/356266688.db2.gz QMZDRIGEBZYJEB-UHFFFAOYSA-N 0 2 275.243 0.380 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2Cc3ccccc3O2)c1C#N ZINC000377222821 357554975 /nfs/dbraw/zinc/55/49/75/357554975.db2.gz NMOBIPMMJLDLTN-GFCCVEGCSA-N 0 2 268.276 0.954 20 30 CCEDLN C[C@]12CCC(=O)N1[C@H](C(=O)N=c1[nH][nH]cc1C#N)CS2 ZINC000610620431 363587320 /nfs/dbraw/zinc/58/73/20/363587320.db2.gz CWCIYOQZAYMAIY-UFBFGSQYSA-N 0 2 291.336 0.096 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NCC2(CO)CC2)cc1C#N ZINC000610913650 363631190 /nfs/dbraw/zinc/63/11/90/363631190.db2.gz MLFARIPREHZDOU-UHFFFAOYSA-N 0 2 293.348 0.883 20 30 CCEDLN N#CC1(C(=O)N=c2cc(C(N)=O)[nH][nH]2)CCCCC1 ZINC000610872394 363624581 /nfs/dbraw/zinc/62/45/81/363624581.db2.gz RAKRWKKEOQPFRI-UHFFFAOYSA-N 0 2 261.285 0.343 20 30 CCEDLN CN(C)c1[nH+]cc(C[NH2+]C2CCN(CC#N)CC2)n1C ZINC000591835370 359663587 /nfs/dbraw/zinc/66/35/87/359663587.db2.gz MQPYDLHZBAEECF-UHFFFAOYSA-N 0 2 276.388 0.564 20 30 CCEDLN Cc1cc(N[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]2O)c(C#N)c[nH+]1 ZINC000595977569 360753748 /nfs/dbraw/zinc/75/37/48/360753748.db2.gz GYYCBTOIEUGQOK-FXAINCCUSA-N 0 2 261.281 0.320 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CCNC(=O)C1 ZINC000563762063 291250372 /nfs/dbraw/zinc/25/03/72/291250372.db2.gz KKRGVAWSKQAQQO-MRVPVSSYSA-N 0 2 273.296 0.045 20 30 CCEDLN CCN(C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)[C@H](C)C#N ZINC000598352141 361393771 /nfs/dbraw/zinc/39/37/71/361393771.db2.gz HFFKYYDZUZMPNN-SSDOTTSWSA-N 0 2 287.279 0.810 20 30 CCEDLN CC(C)C[C@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742617356 581111788 /nfs/dbraw/zinc/11/17/88/581111788.db2.gz JDOCOBLXJSFHQZ-SFYZADRCSA-N 0 2 268.342 0.597 20 30 CCEDLN C=CCCn1cc(C[NH2+]C2COCCOC2)nn1 ZINC000657471781 412999303 /nfs/dbraw/zinc/99/93/03/412999303.db2.gz HWKBELHFEWXSJV-UHFFFAOYSA-N 0 2 252.318 0.359 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N(CC#N)C1CC1)c2=O ZINC000358318393 389148764 /nfs/dbraw/zinc/14/87/64/389148764.db2.gz WQOKUSMGYWXFFI-UHFFFAOYSA-N 0 2 271.280 0.802 20 30 CCEDLN C=C(C)[C@H]1OCC[C@@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357256048 389132487 /nfs/dbraw/zinc/13/24/87/389132487.db2.gz KFFFFNAZJSOVLK-GXSJLCMTSA-N 0 2 260.297 0.931 20 30 CCEDLN C=CC[C@H](CO)CNC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000358340815 389149681 /nfs/dbraw/zinc/14/96/81/389149681.db2.gz QIPBDVLSMAPZEL-VIFPVBQESA-N 0 2 290.323 0.588 20 30 CCEDLN C=CCN=c1[n-]nc(S(=O)(=O)Cc2c[nH+]cn2C)s1 ZINC000358735296 389159393 /nfs/dbraw/zinc/15/93/93/389159393.db2.gz NQNFJYGNFQSLRV-UHFFFAOYSA-N 0 2 299.381 0.265 20 30 CCEDLN CC#CCNC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000342996990 389256663 /nfs/dbraw/zinc/25/66/63/389256663.db2.gz WPWKTALEXHOGLL-UHFFFAOYSA-N 0 2 257.249 0.783 20 30 CCEDLN C=CCNC(=O)CNC(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000348239648 389371000 /nfs/dbraw/zinc/37/10/00/389371000.db2.gz BOHPIUNAGXVHOB-UHFFFAOYSA-N 0 2 275.312 0.200 20 30 CCEDLN C=CC1CCN(C(=O)C(=O)N=c2cc(C)c(C)n[nH]2)CC1 ZINC000411219727 389421373 /nfs/dbraw/zinc/42/13/73/389421373.db2.gz QXKUFAUHBYADOH-UHFFFAOYSA-N 0 2 288.351 0.878 20 30 CCEDLN CCOC(=O)[C@H](CC)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000411366453 389425737 /nfs/dbraw/zinc/42/57/37/389425737.db2.gz PTSVJPPRLQLMOI-SSDOTTSWSA-N 0 2 275.268 0.681 20 30 CCEDLN Cc1nnc2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cn12 ZINC000350144840 389492727 /nfs/dbraw/zinc/49/27/27/389492727.db2.gz URGDFPOQKQTSCH-UHFFFAOYSA-N 0 2 292.262 0.756 20 30 CCEDLN C=C(C)CCNC(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425700891 389655504 /nfs/dbraw/zinc/65/55/04/389655504.db2.gz BUIQBLQXDDHTBZ-UHFFFAOYSA-N 0 2 281.316 0.351 20 30 CCEDLN COC[C@@](C)([NH2+]Cc1nc(C#N)cs1)C(=O)[O-] ZINC000417563108 389831321 /nfs/dbraw/zinc/83/13/21/389831321.db2.gz CWVAQXVJFIIGMP-SNVBAGLBSA-N 0 2 255.299 0.594 20 30 CCEDLN N#Cc1csc(C[NH2+][C@@]2(C(=O)[O-])CCOC2)n1 ZINC000417565423 389831707 /nfs/dbraw/zinc/83/17/07/389831707.db2.gz KTRZOOITYDLPHB-JTQLQIEISA-N 0 2 253.283 0.348 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn(C)c2C2CC2)c1C#N ZINC000431687920 389864726 /nfs/dbraw/zinc/86/47/26/389864726.db2.gz ASJGZCZMAAVXQG-UHFFFAOYSA-N 0 2 270.296 0.875 20 30 CCEDLN C[C@@H]1C[C@@]1(C#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000565026257 390498809 /nfs/dbraw/zinc/49/88/09/390498809.db2.gz JPUJOOUCFZCFSQ-OQPBUACISA-N 0 2 275.312 0.766 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)N=c1cc(C)c(C)n[nH]1 ZINC000561992821 390487532 /nfs/dbraw/zinc/48/75/32/390487532.db2.gz HREVOVLCAZUOFE-JTQLQIEISA-N 0 2 250.302 0.574 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C(=O)c2cccn2C)c1C#N ZINC000357235803 144072158 /nfs/dbraw/zinc/07/21/58/144072158.db2.gz BULCFYILMZLJPI-UHFFFAOYSA-N 0 2 257.253 0.172 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccnc(C#N)c2)c1C#N ZINC000357245763 144073214 /nfs/dbraw/zinc/07/32/14/144073214.db2.gz QURRKEGTIBQRIS-UHFFFAOYSA-N 0 2 252.237 0.531 20 30 CCEDLN C=CCN(C(=O)C(=O)N=c1ncn(C(C)C)[nH]1)C1CC1 ZINC000651736321 411926835 /nfs/dbraw/zinc/92/68/35/411926835.db2.gz VLXXGMRCRWDJRL-UHFFFAOYSA-N 0 2 277.328 0.396 20 30 CCEDLN CN1CC[C@H](/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000150942077 260976090 /nfs/dbraw/zinc/97/60/90/260976090.db2.gz QMANKNOBGVJAQC-JLATVTFTSA-N 0 2 263.253 0.950 20 30 CCEDLN C#CCN(CC#N)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C ZINC000282119045 263074437 /nfs/dbraw/zinc/07/44/37/263074437.db2.gz XSLGMPRJDNKJHO-VIFPVBQESA-N 0 2 289.257 0.675 20 30 CCEDLN C[C@H]1[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1(F)F ZINC000359826328 300663288 /nfs/dbraw/zinc/66/32/88/300663288.db2.gz JRLRYVFGBJWDAN-FFWSUHOLSA-N 0 2 251.196 0.993 20 30 CCEDLN N#CCC[C@@H](C#N)C[NH2+]C[C@H]1CCC[N@H+]1CCCO ZINC000583381459 327335097 /nfs/dbraw/zinc/33/50/97/327335097.db2.gz LQTRODIVWYQPAW-UONOGXRCSA-N 0 2 264.373 0.866 20 30 CCEDLN C=CCN(CCOC)C(=O)N=c1nc2n([nH]1)CCCC2 ZINC000456017336 331182489 /nfs/dbraw/zinc/18/24/89/331182489.db2.gz QINBHLCEUXBAAS-UHFFFAOYSA-N 0 2 279.344 0.703 20 30 CCEDLN COCCN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000457202457 331215536 /nfs/dbraw/zinc/21/55/36/331215536.db2.gz JFNLUCIIKNQYHN-UHFFFAOYSA-N 0 2 279.252 0.913 20 30 CCEDLN C#C[C@@H](CCC)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000491748665 332325764 /nfs/dbraw/zinc/32/57/64/332325764.db2.gz YHMCMOHTQMVWNG-JTQLQIEISA-N 0 2 291.355 0.312 20 30 CCEDLN C#C[C@H](C)N(C)C(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000491752673 332328362 /nfs/dbraw/zinc/32/83/62/332328362.db2.gz YZTAFSMVBXLRMU-QMMMGPOBSA-N 0 2 294.380 0.676 20 30 CCEDLN C[C@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000577396590 335348112 /nfs/dbraw/zinc/34/81/12/335348112.db2.gz ZSDWCGDQUGWWCO-ONGXEEELSA-N 0 2 290.323 0.103 20 30 CCEDLN C=CC[C@@H](C)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000344494155 527017956 /nfs/dbraw/zinc/01/79/56/527017956.db2.gz YZHXSDLBZOTXRN-SECBINFHSA-N 0 2 279.344 0.474 20 30 CCEDLN CCCC(=O)N1CSC[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330057100 527917154 /nfs/dbraw/zinc/91/71/54/527917154.db2.gz WXHKPKSCOZSFKO-ZETCQYMHSA-N 0 2 299.356 0.668 20 30 CCEDLN COc1ccc(C=NNc2nnc(C)c(=O)[nH]2)cn1 ZINC000780198290 581222075 /nfs/dbraw/zinc/22/20/75/581222075.db2.gz YGXYKGCNPLKTOT-UHFFFAOYSA-N 0 2 260.257 0.735 20 30 CCEDLN C#CCCCNC(=O)c1cn[nH]c1-c1cnn(C)c1 ZINC000780815483 581245335 /nfs/dbraw/zinc/24/53/35/581245335.db2.gz VRPOPQUPSSDWHG-UHFFFAOYSA-N 0 2 257.297 0.953 20 30 CCEDLN CC(C)(C#N)CNC(=O)C[C@H]1SC(=N)NC1=O ZINC000782100812 581287288 /nfs/dbraw/zinc/28/72/88/581287288.db2.gz XQIJWSHAOJZPKX-ZCFIWIBFSA-N 0 2 254.315 0.209 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H](NC(=O)[O-])[C@H](C)CC)CC1 ZINC000738460739 581333274 /nfs/dbraw/zinc/33/32/74/581333274.db2.gz NGUCNAFAJKVFPA-VXGBXAGGSA-N 0 2 281.356 0.446 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1cn2ccccc2[nH+]1 ZINC000729070176 581546715 /nfs/dbraw/zinc/54/67/15/581546715.db2.gz QXISJEJAKWCJIS-JTQLQIEISA-N 0 2 268.276 0.959 20 30 CCEDLN O=c1cn[nH]c(=S)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000766482474 581568509 /nfs/dbraw/zinc/56/85/09/581568509.db2.gz MXXGNBOJMOIWNK-UHFFFAOYSA-N 0 2 293.264 0.423 20 30 CCEDLN Cc1nnc(NN=Cc2cnc3ncccn23)[nH]c1=O ZINC000755525307 581643751 /nfs/dbraw/zinc/64/37/51/581643751.db2.gz UZUPNUJFBMLLBE-UHFFFAOYSA-N 0 2 270.256 0.374 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730541882 581719326 /nfs/dbraw/zinc/71/93/26/581719326.db2.gz NINCMPVBGCMRCE-CYBMUJFWSA-N 0 2 288.311 0.126 20 30 CCEDLN CCC(=NNc1nnc(C)c(=O)[nH]1)c1cnn(C)c1 ZINC000741805167 581763866 /nfs/dbraw/zinc/76/38/66/581763866.db2.gz OCYZVBGIWJARAJ-UHFFFAOYSA-N 0 2 261.289 0.845 20 30 CCEDLN C=C1CCN(C(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000742642492 581789483 /nfs/dbraw/zinc/78/94/83/581789483.db2.gz PDMPGHPHIHSDMG-MRVPVSSYSA-N 0 2 253.327 0.721 20 30 CCEDLN COc1ccccc1C(=O)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000761062599 581884779 /nfs/dbraw/zinc/88/47/79/581884779.db2.gz VDWNLIGZGXAZOX-UHFFFAOYSA-N 0 2 295.258 0.983 20 30 CCEDLN CNC(=S)NN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000748131312 581963408 /nfs/dbraw/zinc/96/34/08/581963408.db2.gz KARDGZVSOVRSCC-UHFFFAOYSA-N 0 2 254.271 0.728 20 30 CCEDLN N#CCOc1cccc(CC(=O)OCc2n[nH]c(=O)[nH]2)c1 ZINC000774992159 582007789 /nfs/dbraw/zinc/00/77/89/582007789.db2.gz OALNVUDLUYAAKN-UHFFFAOYSA-N 0 2 288.263 0.699 20 30 CCEDLN N#Cc1ccccc1OCC[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000738436128 582049625 /nfs/dbraw/zinc/04/96/25/582049625.db2.gz ZCPGUZMQGMKSEF-ZDUSSCGKSA-N 0 2 276.292 0.722 20 30 CCEDLN N#Cc1ccccc1OCC[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000738436128 582049626 /nfs/dbraw/zinc/04/96/26/582049626.db2.gz ZCPGUZMQGMKSEF-ZDUSSCGKSA-N 0 2 276.292 0.722 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@@]12CCOC2 ZINC000764781591 582068646 /nfs/dbraw/zinc/06/86/46/582068646.db2.gz DWYRJQWUZCDTSO-ISTVAULSSA-N 0 2 273.292 0.738 20 30 CCEDLN C#CCCCn1nc(C)c(C)c(-c2nn[nH]n2)c1=O ZINC000823844673 612986116 /nfs/dbraw/zinc/98/61/16/612986116.db2.gz GDHASFBLVGWKMX-UHFFFAOYSA-N 0 2 258.285 0.454 20 30 CCEDLN Cc1[nH+]c2n(c1C)CCN(C(=O)[C@](C)(C#N)CC(=O)[O-])C2 ZINC000821182347 597648927 /nfs/dbraw/zinc/64/89/27/597648927.db2.gz TYWHMMQWHOXAPR-AWEZNQCLSA-N 0 2 290.323 0.847 20 30 CCEDLN C=CCNC(=O)NC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000050510610 599758270 /nfs/dbraw/zinc/75/82/70/599758270.db2.gz AUWKOUBWZQKKSY-GFCCVEGCSA-N 0 2 291.307 0.414 20 30 CCEDLN C=C(Cl)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F ZINC000901028486 613390112 /nfs/dbraw/zinc/39/01/12/613390112.db2.gz JQPOHBAWULODDH-YFKPBYRVSA-N 0 2 294.682 0.465 20 30 CCEDLN C=CCn1cc(CNC(=O)C(F)C(F)(F)F)nn1 ZINC000819607022 613435301 /nfs/dbraw/zinc/43/53/01/613435301.db2.gz XBFGLGSROVRXJZ-SSDOTTSWSA-N 0 2 266.198 0.981 20 30 CCEDLN C=CCn1cc(CNC(=O)[C@@H](F)C(F)(F)F)nn1 ZINC000819607022 613435302 /nfs/dbraw/zinc/43/53/02/613435302.db2.gz XBFGLGSROVRXJZ-SSDOTTSWSA-N 0 2 266.198 0.981 20 30 CCEDLN C=C[C@@H](C)NC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000823485070 613442151 /nfs/dbraw/zinc/44/21/51/613442151.db2.gz ACIGZHPRRFBGEI-SNVBAGLBSA-N 0 2 269.345 0.751 20 30 CCEDLN C=C[C@H](C(=O)OC)n1cc(CNC(=O)C(F)(F)F)nn1 ZINC000881320141 613482559 /nfs/dbraw/zinc/48/25/59/613482559.db2.gz FXKGHCYNKLPUPQ-SSDOTTSWSA-N 0 2 292.217 0.357 20 30 CCEDLN CC(C)(O)CNN=Cc1cc([N+](=O)[O-])ccc1O ZINC000863140503 614194389 /nfs/dbraw/zinc/19/43/89/614194389.db2.gz LMUSFEGQDKHPGA-UHFFFAOYSA-N 0 2 253.258 0.995 20 30 CCEDLN CCn1nc(C)c(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000815988012 615650610 /nfs/dbraw/zinc/65/06/10/615650610.db2.gz WTJMDZUTYAQDNY-VIFPVBQESA-N 0 2 286.295 0.545 20 30 CCEDLN CN1CCC[C@H]([NH2+][C@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830934305 616208479 /nfs/dbraw/zinc/20/84/79/616208479.db2.gz DZJQVWOEYHUCKQ-STQMWFEESA-N 0 2 287.319 0.894 20 30 CCEDLN CNC(=O)C[C@@H]1S/C(=N/C[C@H]2CCCS2)NC1=O ZINC000904998723 616671384 /nfs/dbraw/zinc/67/13/84/616671384.db2.gz BXNNKTCOYNHPBB-SFYZADRCSA-N 0 2 287.410 0.606 20 30 CCEDLN C[C@@H]1CO[C@@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1 ZINC000892863828 623856582 /nfs/dbraw/zinc/85/65/82/623856582.db2.gz OEAGKSLUVQSTPK-IVZWLZJFSA-N 0 2 261.281 0.737 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC001011239593 650287981 /nfs/dbraw/zinc/28/79/81/650287981.db2.gz PTTCLTHSAZFENF-YUMQZZPRSA-N 0 2 295.236 0.717 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC001011239593 650287985 /nfs/dbraw/zinc/28/79/85/650287985.db2.gz PTTCLTHSAZFENF-YUMQZZPRSA-N 0 2 295.236 0.717 20 30 CCEDLN C#CCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000184777802 638719015 /nfs/dbraw/zinc/71/90/15/638719015.db2.gz PQVPCDHKFMPNGL-UHFFFAOYSA-N 0 2 289.291 0.691 20 30 CCEDLN O=C(N[C@H]1CCN(O)C1=O)c1cc(F)c(O)c(F)c1 ZINC000820175228 641479469 /nfs/dbraw/zinc/47/94/69/641479469.db2.gz VLSXAPHPVYAPNJ-QMMMGPOBSA-N 0 2 272.207 0.390 20 30 CCEDLN N#C[C@@H](C(=O)NC1CCCCC1)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000842287333 642889236 /nfs/dbraw/zinc/88/92/36/642889236.db2.gz ANTVULVASKGZFS-GMTAPVOTSA-N 0 2 279.296 0.809 20 30 CCEDLN C[C@@H](CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)n1cc[nH+]c1 ZINC000845500752 643323514 /nfs/dbraw/zinc/32/35/14/643323514.db2.gz BLFWWHQOOAPDBR-JTQLQIEISA-N 0 2 298.368 0.830 20 30 CCEDLN N#CCCS(=O)(=O)[N-]C(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845561664 643328490 /nfs/dbraw/zinc/32/84/90/643328490.db2.gz WYFQHBBRGKKOAU-UHFFFAOYSA-N 0 2 296.352 0.122 20 30 CCEDLN C=CCN(C)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001121268238 799024266 /nfs/dbraw/zinc/02/42/66/799024266.db2.gz LTEQWWDYBSCMIG-UHFFFAOYSA-N 0 2 253.697 0.876 20 30 CCEDLN Cn1c[nH+]cc1C([O-])=C(C#N)C(=O)NC1CCCC1 ZINC001122471358 799242929 /nfs/dbraw/zinc/24/29/29/799242929.db2.gz CGXATEMMTQYUCQ-JTQLQIEISA-N 0 2 260.297 0.801 20 30 CCEDLN C=C(C)CNC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001138475722 799735233 /nfs/dbraw/zinc/73/52/33/799735233.db2.gz ZPDCTMIUUYKOFP-UHFFFAOYSA-N 0 2 274.280 0.572 20 30 CCEDLN C#Cc1cccc(CNC(=O)C[C@@H]2SC(=N)NC2=O)c1 ZINC001142211393 800097944 /nfs/dbraw/zinc/09/79/44/800097944.db2.gz SVLOWNPXTHTDSK-NSHDSACASA-N 0 2 287.344 0.841 20 30 CCEDLN C=CCn1cc(C(=O)N[C@H](C)c2nn(C)cc2O)nn1 ZINC001158304703 801616917 /nfs/dbraw/zinc/61/69/17/801616917.db2.gz DCMHZPIIPXSARY-MRVPVSSYSA-N 0 2 276.300 0.394 20 30 CCEDLN C=CCS(=O)(=O)Nc1c(C#N)cnc2c(C#N)cnn21 ZINC001259922909 808803877 /nfs/dbraw/zinc/80/38/77/808803877.db2.gz KYPOYXJAEFEKGY-UHFFFAOYSA-N 0 2 288.292 0.400 20 30 CCEDLN Cn1ncc(C#N)c1NS(=O)(=O)C[C@@H]1CCCO1 ZINC000093342353 814940699 /nfs/dbraw/zinc/94/06/99/814940699.db2.gz QGHNSLIWMXASIA-VIFPVBQESA-N 0 2 270.314 0.212 20 30 CCEDLN N#CC1CC(Oc2[nH]c(=O)nc3c(=O)[nH]c(=O)[nH]c32)C1 ZINC001226886644 805290194 /nfs/dbraw/zinc/29/01/94/805290194.db2.gz QIGYBSDVRHGOTM-UHFFFAOYSA-N 0 2 275.224 0.218 20 30 CCEDLN Cn1cnc2nc(=O)[nH]c(OC3CN(CCC#N)C3)c21 ZINC001228675011 805468042 /nfs/dbraw/zinc/46/80/42/805468042.db2.gz QOCCSJHKKVQMJD-UHFFFAOYSA-N 0 2 274.284 0.046 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCC1=O ZINC001251639336 807691482 /nfs/dbraw/zinc/69/14/82/807691482.db2.gz XRGJVLLIZSJFGP-VIFPVBQESA-N 0 2 282.296 0.929 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2nnco2)cc1 ZINC001258026545 808651009 /nfs/dbraw/zinc/65/10/09/808651009.db2.gz FXTXXFQKHPEHQN-UHFFFAOYSA-N 0 2 250.239 0.742 20 30 CCEDLN Cc1cc(C(C#N)C(=O)CS(C)(=O)=O)nc(C)n1 ZINC001263376434 809513913 /nfs/dbraw/zinc/51/39/13/809513913.db2.gz XOKOAAIBQYSCFJ-SECBINFHSA-N 0 2 267.310 0.314 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCCC(=O)N1C ZINC001263413619 809518025 /nfs/dbraw/zinc/51/80/25/809518025.db2.gz DHYKPNJQRBTMSX-ZJUUUORDSA-N 0 2 288.307 0.323 20 30 CCEDLN CCn1ccnc1[C@@H](C#N)C(=O)[C@@]1(CC)CCNC1=O ZINC001263616398 809541527 /nfs/dbraw/zinc/54/15/27/809541527.db2.gz VXERLIFQDOKBDV-IINYFYTJSA-N 0 2 274.324 0.996 20 30 CCEDLN COCC#CC[N@H+](C)CCCNC(=O)Cc1[nH]c[nH+]c1C ZINC001265962339 809906539 /nfs/dbraw/zinc/90/65/39/809906539.db2.gz YYGXUWJYTBBDRM-UHFFFAOYSA-N 0 2 292.383 0.349 20 30 CCEDLN C=C(C)C[NH+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CCCC[N@H+]2C)C1 ZINC001077235883 815466417 /nfs/dbraw/zinc/46/64/17/815466417.db2.gz AIWCXEUTKOFZPN-HZSPNIEDSA-N 0 2 281.400 0.208 20 30 CCEDLN C=C[C@@H](CC)CC(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267729371 811698534 /nfs/dbraw/zinc/69/85/34/811698534.db2.gz UBNSRBBDFXKHGW-QWRGUYRKSA-N 0 2 293.371 0.803 20 30 CCEDLN C=CC[NH+]1C[C@@H](NC(=O)[C@@H]2CCCC[N@H+]2C(C)C)[C@@H](O)C1 ZINC001083832729 818527663 /nfs/dbraw/zinc/52/76/63/818527663.db2.gz SKOVSMZFLGALKY-ILXRZTDVSA-N 0 2 295.427 0.597 20 30 CCEDLN N#Cc1cnc(NCCNC(=O)[C@@H](F)C(F)(F)F)cn1 ZINC001094182817 841553717 /nfs/dbraw/zinc/55/37/17/841553717.db2.gz OLQVWEMYKXBIJZ-MRVPVSSYSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1cnc(NCCNC(=O)C(F)C(F)(F)F)cn1 ZINC001094182817 841553703 /nfs/dbraw/zinc/55/37/03/841553703.db2.gz OLQVWEMYKXBIJZ-MRVPVSSYSA-N 0 2 291.208 0.777 20 30 CCEDLN COc1cc(OC)nc(C(=O)Nc2onc(C)c2C#N)n1 ZINC001189217815 845091862 /nfs/dbraw/zinc/09/18/62/845091862.db2.gz DWSKSAMXZLSQRW-UHFFFAOYSA-N 0 2 289.251 0.914 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cnn(C2CCOCC2)c1 ZINC001193105699 845978169 /nfs/dbraw/zinc/97/81/69/845978169.db2.gz ZXSNWTDCBZXQKG-SECBINFHSA-N 0 2 284.341 0.888 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cnn(C(F)F)c1 ZINC001193111233 845981610 /nfs/dbraw/zinc/98/16/10/845981610.db2.gz DUIAAIRPHBYDPF-RXMQYKEDSA-N 0 2 250.230 0.932 20 30 CCEDLN N#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(F)C(F)(F)F ZINC001114308177 846175576 /nfs/dbraw/zinc/17/55/76/846175576.db2.gz BIXPJZMINGMBDL-VGRMVHKJSA-N 0 2 265.210 0.457 20 30 CCEDLN N#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H](F)C(F)(F)F ZINC001114308177 846175578 /nfs/dbraw/zinc/17/55/78/846175578.db2.gz BIXPJZMINGMBDL-VGRMVHKJSA-N 0 2 265.210 0.457 20 30 CCEDLN CC(C)C#CC(=O)N1CCCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001195775009 846622300 /nfs/dbraw/zinc/62/23/00/846622300.db2.gz LZXBROZYMKYPMH-UHFFFAOYSA-N 0 2 291.355 0.204 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)Cc2ccccn2)cn1 ZINC001197773965 846960378 /nfs/dbraw/zinc/96/03/78/846960378.db2.gz FHZOEGCSMRLMAH-UHFFFAOYSA-N 0 2 275.293 0.685 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1conc1CC)C(=O)[O-] ZINC001262157577 852499299 /nfs/dbraw/zinc/49/92/99/852499299.db2.gz IGYAOLJUBKPSAF-LLVKDONJSA-N 0 2 254.286 0.982 20 30 CCEDLN C#CCC[N@@H+](CCNC(=O)c1n[nH]c(C)c1[O-])C1CC1 ZINC001481165513 892258767 /nfs/dbraw/zinc/25/87/67/892258767.db2.gz SQDJMLPTXPMRKL-UHFFFAOYSA-N 0 2 276.340 0.641 20 30 CCEDLN C#CCC[N@H+](CCNC(=O)c1n[nH]c(C)c1[O-])C1CC1 ZINC001481165513 892258783 /nfs/dbraw/zinc/25/87/83/892258783.db2.gz SQDJMLPTXPMRKL-UHFFFAOYSA-N 0 2 276.340 0.641 20 30 CCEDLN C[C@H](CNC(=O)c1[nH]ncc1F)CNC(=O)[C@@H](C)C#N ZINC001409730376 895351512 /nfs/dbraw/zinc/35/15/12/895351512.db2.gz CXJBRUAJYMJLEY-YUMQZZPRSA-N 0 2 281.291 0.191 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)NCC1([NH2+]CCF)CCC1 ZINC001484639037 896519731 /nfs/dbraw/zinc/51/97/31/896519731.db2.gz QKYHFLXPQUFLKV-ZDUSSCGKSA-N 0 2 281.375 0.682 20 30 CCEDLN N#CC[C@H](NC(=O)NCc1n[nH]c(=O)[nH]1)C(F)(F)F ZINC001413649131 903141223 /nfs/dbraw/zinc/14/12/23/903141223.db2.gz QWVBJLPBEMRTMU-BYPYZUCNSA-N 0 2 278.194 0.154 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCCCCCC2)c(C#N)c1=O ZINC001336945927 921121304 /nfs/dbraw/zinc/12/13/04/921121304.db2.gz GQIRJIYOXJSRTF-UHFFFAOYSA-N 0 2 262.313 0.716 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(N(C)C(=O)C(F)C(F)(F)F)C1 ZINC001379368056 906194844 /nfs/dbraw/zinc/19/48/44/906194844.db2.gz OCCWATFHIVWTTO-POYBYMJQSA-N 0 2 295.236 0.716 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(N(C)C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001379368056 906194857 /nfs/dbraw/zinc/19/48/57/906194857.db2.gz OCCWATFHIVWTTO-POYBYMJQSA-N 0 2 295.236 0.716 20 30 CCEDLN COCC(C)(C)CCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337877042 921300820 /nfs/dbraw/zinc/30/08/20/921300820.db2.gz TXYSNYSINQVCEY-UHFFFAOYSA-N 0 2 294.355 0.810 20 30 CCEDLN Cn1c(=O)[nH]c(N2C[C@@H]3CCCC[C@@H]32)c(C#N)c1=O ZINC001337916474 921302505 /nfs/dbraw/zinc/30/25/05/921302505.db2.gz KUCBLCXGGILAKY-WPRPVWTQSA-N 0 2 260.297 0.324 20 30 CCEDLN C=C[C@@H](CC)CC(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492381549 907892328 /nfs/dbraw/zinc/89/23/28/907892328.db2.gz NAICESRBVKIJLZ-JTQLQIEISA-N 0 2 281.360 0.661 20 30 CCEDLN C=C[C@@H](CC)CC(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492381549 907892341 /nfs/dbraw/zinc/89/23/41/907892341.db2.gz NAICESRBVKIJLZ-JTQLQIEISA-N 0 2 281.360 0.661 20 30 CCEDLN CC(=O)c1cccc(Cn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001307359560 908307187 /nfs/dbraw/zinc/30/71/87/908307187.db2.gz JLZAMDFHKHGWQB-UHFFFAOYSA-N 0 2 269.260 0.659 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)/C=C(/C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001335003449 919892807 /nfs/dbraw/zinc/89/28/07/919892807.db2.gz PXAJIRYWJVFTLB-KIWPFMIBSA-N 0 2 296.367 0.801 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCC(C)(C)C2)c(C#N)c1=O ZINC001336578794 920851398 /nfs/dbraw/zinc/85/13/98/920851398.db2.gz PDDHYVRGXYAEDU-MRVPVSSYSA-N 0 2 262.313 0.936 20 30 CCEDLN COCC[C@H](C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348214807 924619989 /nfs/dbraw/zinc/61/99/89/924619989.db2.gz OBBBQKKAJFYSMF-QMMMGPOBSA-N 0 2 266.301 0.030 20 30 CCEDLN Cc1ccnc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)c1 ZINC001413886901 925994489 /nfs/dbraw/zinc/99/44/89/925994489.db2.gz CSEJQMQQDOYPIG-UHFFFAOYSA-N 0 2 271.280 0.261 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1c(Cl)cnn1C)C(=O)[O-] ZINC001356114410 926345357 /nfs/dbraw/zinc/34/53/57/926345357.db2.gz UYENUGATYFGFPR-SECBINFHSA-N 0 2 273.720 0.819 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@@H]2c2ncc[nH]2)c(C#N)c1=O ZINC001413890235 926930735 /nfs/dbraw/zinc/93/07/35/926930735.db2.gz YMRPPEWDNYPYHJ-SECBINFHSA-N 0 2 286.295 0.010 20 30 CCEDLN Cc1[nH]ncc1CNS(=O)(=O)c1ccc(C#N)cn1 ZINC001423642711 927948616 /nfs/dbraw/zinc/94/86/16/927948616.db2.gz GZRPLEFGXCBQJW-UHFFFAOYSA-N 0 2 277.309 0.463 20 30 CCEDLN COCc1ccc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001363155941 928927671 /nfs/dbraw/zinc/92/76/71/928927671.db2.gz KSSHLEWGHBBEBA-UHFFFAOYSA-N 0 2 286.291 0.835 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H]1COc2ccccc2O1 ZINC000092481804 949154787 /nfs/dbraw/zinc/15/47/87/949154787.db2.gz UXKMFBITMKJSFW-NSHDSACASA-N 0 2 261.277 0.846 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H]1COc2ccccc2O1 ZINC000092481804 949154800 /nfs/dbraw/zinc/15/48/00/949154800.db2.gz UXKMFBITMKJSFW-NSHDSACASA-N 0 2 261.277 0.846 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 ZINC001602820387 971625030 /nfs/dbraw/zinc/62/50/30/971625030.db2.gz VBAVRJQNRWILIB-OTYXRUKQSA-N 0 2 279.340 0.732 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 ZINC001602820387 971625032 /nfs/dbraw/zinc/62/50/32/971625032.db2.gz VBAVRJQNRWILIB-OTYXRUKQSA-N 0 2 279.340 0.732 20 30 CCEDLN N#CC[C@@H]1CCC[N@@H+](CN2C[C@@H](C(=O)[O-])CC2=O)C1 ZINC001594606395 956182406 /nfs/dbraw/zinc/18/24/06/956182406.db2.gz SNMHBPKEYWKDQU-QWRGUYRKSA-N 0 2 265.313 0.503 20 30 CCEDLN N#CC[C@@H]1CCC[N@H+](CN2C[C@@H](C(=O)[O-])CC2=O)C1 ZINC001594606395 956182415 /nfs/dbraw/zinc/18/24/15/956182415.db2.gz SNMHBPKEYWKDQU-QWRGUYRKSA-N 0 2 265.313 0.503 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC001588538820 958946155 /nfs/dbraw/zinc/94/61/55/958946155.db2.gz OAHZXHGXMGVXKF-ZANVPECISA-N 0 2 276.296 0.319 20 30 CCEDLN CC(C)[N@H+](CC(=O)[O-])Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573519798 959123075 /nfs/dbraw/zinc/12/30/75/959123075.db2.gz YTGPFNLXXHXDSC-UHFFFAOYSA-N 0 2 289.295 0.602 20 30 CCEDLN CC(C)[N@@H+](CC(=O)[O-])Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573519798 959123082 /nfs/dbraw/zinc/12/30/82/959123082.db2.gz YTGPFNLXXHXDSC-UHFFFAOYSA-N 0 2 289.295 0.602 20 30 CCEDLN CC[C@H](CC#N)[NH2+]CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC001595029408 979157588 /nfs/dbraw/zinc/15/75/88/979157588.db2.gz AQABJQILFVKRPD-KOLCDFICSA-N 0 2 255.318 0.494 20 30 CCEDLN C#CC[NH+]1CCN(Cn2ncc3cc(C(=O)[O-])ccc32)CC1 ZINC001588479169 983517866 /nfs/dbraw/zinc/51/78/66/983517866.db2.gz ARFKQICJUVDSON-UHFFFAOYSA-N 0 2 298.346 0.943 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCN(CC(F)(F)F)C1=O ZINC001588664477 983801320 /nfs/dbraw/zinc/80/13/20/983801320.db2.gz QLQQTQWKDNDOKU-HTQZYQBOSA-N 0 2 280.246 0.721 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCN(CC(F)(F)F)C1=O ZINC001588664477 983801327 /nfs/dbraw/zinc/80/13/27/983801327.db2.gz QLQQTQWKDNDOKU-HTQZYQBOSA-N 0 2 280.246 0.721 20 30 CCEDLN C=CCN1CC[C@@H]([NH2+]C(C)(C)c2nocc2C(=O)[O-])C1=O ZINC001588838450 984338372 /nfs/dbraw/zinc/33/83/72/984338372.db2.gz FLFWXSZBHUOARF-SNVBAGLBSA-N 0 2 293.323 0.984 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2cc(C)c(C#N)cn2)n1C ZINC000600667688 362027905 /nfs/dbraw/zinc/02/79/05/362027905.db2.gz DGTKWHMJSRWSMG-UHFFFAOYSA-N 0 2 291.336 0.526 20 30 CCEDLN CON1CCC(C(=O)N=c2[nH][nH]c(C)c2C#N)CC1 ZINC000601678020 362351141 /nfs/dbraw/zinc/35/11/41/362351141.db2.gz ADHBLKMBSGQCJS-UHFFFAOYSA-N 0 2 263.301 0.224 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)c2ccnn2C)c1C#N ZINC000601680616 362352892 /nfs/dbraw/zinc/35/28/92/362352892.db2.gz UDFWNEREAPRVLJ-SSDOTTSWSA-N 0 2 258.285 0.487 20 30 CCEDLN C[C@H]1CCn2cc(C(=O)N=c3[nH][nH]cc3C#N)nc2C1 ZINC000601637446 362334042 /nfs/dbraw/zinc/33/40/42/362334042.db2.gz VMPQYTXAAVEFNQ-QMMMGPOBSA-N 0 2 270.296 0.734 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C)[C@H]2CCC[C@H]2C#N)s1 ZINC000601823927 362402504 /nfs/dbraw/zinc/40/25/04/362402504.db2.gz XXTYVCXYRVIMDA-IUCAKERBSA-N 0 2 279.369 0.695 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CCN1C1CCCC1 ZINC000602162780 362536185 /nfs/dbraw/zinc/53/61/85/362536185.db2.gz FRUNTPYXZWQTKF-NSHDSACASA-N 0 2 259.313 0.659 20 30 CCEDLN CCc1nc(NS(=O)(=O)c2ccc(C#N)o2)no1 ZINC000342467026 137095797 /nfs/dbraw/zinc/09/57/97/137095797.db2.gz UVWTUROQFHTNDH-UHFFFAOYSA-N 0 2 268.254 0.897 20 30 CCEDLN COc1ccc(C)cc1CC(=O)NC1=NC(=O)CN1 ZINC000056214107 348588929 /nfs/dbraw/zinc/58/89/29/348588929.db2.gz IUENAKSAVGTDCC-UHFFFAOYSA-N 0 2 261.281 0.988 20 30 CCEDLN COCCS(=O)(=O)Nc1ccc(C#N)cc1OC ZINC000127028707 350159459 /nfs/dbraw/zinc/15/94/59/350159459.db2.gz BJUAVIVPFPGNDV-UHFFFAOYSA-N 0 2 270.310 0.955 20 30 CCEDLN Cn1nnc2cc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)ccc21 ZINC000104843771 186028150 /nfs/dbraw/zinc/02/81/50/186028150.db2.gz MVDCQVSATSPUHP-UHFFFAOYSA-N 0 2 292.262 0.687 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2cnc(C)c(C#N)c2)no1 ZINC000427772277 235379048 /nfs/dbraw/zinc/37/90/48/235379048.db2.gz UODRKYLJNOQCLA-UHFFFAOYSA-N 0 2 279.281 0.754 20 30 CCEDLN N#Cc1cc([N+](=O)[O-])cnc1NCCCc1n[nH]c(=O)[nH]1 ZINC000362269741 138052973 /nfs/dbraw/zinc/05/29/73/138052973.db2.gz PLKJPZIQAYHORO-UHFFFAOYSA-N 0 2 289.255 0.152 20 30 CCEDLN C=CCC(F)(F)C(=O)NN1C(=O)N[C@@](C)(CC)C1=O ZINC000294399800 199025419 /nfs/dbraw/zinc/02/54/19/199025419.db2.gz VVUDEOWCZGAHAX-JTQLQIEISA-N 0 2 275.255 0.950 20 30 CCEDLN C=CCC(F)(F)C(=O)NN1C(=O)N[C@](C)(CC)C1=O ZINC000294399805 199025779 /nfs/dbraw/zinc/02/57/79/199025779.db2.gz VVUDEOWCZGAHAX-SNVBAGLBSA-N 0 2 275.255 0.950 20 30 CCEDLN C[C@H](Oc1ccccc1C#N)C(=O)N=c1cc(C(N)=O)[nH][nH]1 ZINC000610872313 363623953 /nfs/dbraw/zinc/62/39/53/363623953.db2.gz DZLCIUKOHLWXSI-QMMMGPOBSA-N 0 2 299.290 0.208 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc(C)[nH]c(=O)c2)c1C#N ZINC000588714724 359332619 /nfs/dbraw/zinc/33/26/19/359332619.db2.gz UZOLSPHPGZHQHZ-UHFFFAOYSA-N 0 2 257.253 0.673 20 30 CCEDLN C=C[C@@H]1OCCC[C@H]1N=c1ccc(C(=O)OC)n[nH]1 ZINC000590722838 359510901 /nfs/dbraw/zinc/51/09/01/359510901.db2.gz MPUOMYXMNYFHLP-KOLCDFICSA-N 0 2 263.297 0.831 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000592926711 359984466 /nfs/dbraw/zinc/98/44/66/359984466.db2.gz VXCLAXLIVDXQJR-VIFPVBQESA-N 0 2 278.264 0.805 20 30 CCEDLN C=CCSCCNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000593551588 360111786 /nfs/dbraw/zinc/11/17/86/360111786.db2.gz AHQSKQIXWOCWAO-UHFFFAOYSA-N 0 2 297.384 0.255 20 30 CCEDLN Cc1cc(N2C[C@@H]3COC[C@]3(C(=O)[O-])C2)c(C#N)c[nH+]1 ZINC000595970885 360744308 /nfs/dbraw/zinc/74/43/08/360744308.db2.gz BFUJTBJYFSVOOU-BXUZGUMPSA-N 0 2 273.292 0.799 20 30 CCEDLN N#CC(CCc1ccccc1)C(=O)N[C@H](C#N)CO ZINC000597737685 361218030 /nfs/dbraw/zinc/21/80/30/361218030.db2.gz MMPWDIQZHNZPEI-QWHCGFSZSA-N 0 2 257.293 0.760 20 30 CCEDLN N#C[C@H](CO)NC(=O)[C@H](C#N)CCc1ccccc1 ZINC000597737685 361218035 /nfs/dbraw/zinc/21/80/35/361218035.db2.gz MMPWDIQZHNZPEI-QWHCGFSZSA-N 0 2 257.293 0.760 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc(=O)[nH]c(C3CC3)n2)c1C#N ZINC000598700059 361489739 /nfs/dbraw/zinc/48/97/39/361489739.db2.gz MXXMSNNTFGYKKK-UHFFFAOYSA-N 0 2 284.279 0.637 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CC[C@@H]1C(N)=O ZINC000598733719 361500864 /nfs/dbraw/zinc/50/08/64/361500864.db2.gz CQFXFJQNOIIWQE-JGVFFNPUSA-N 0 2 273.296 0.031 20 30 CCEDLN COC[C@@H](OC)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000598733744 361501278 /nfs/dbraw/zinc/50/12/78/361501278.db2.gz DFNLZDAAVRFOTJ-SECBINFHSA-N 0 2 264.285 0.181 20 30 CCEDLN Cc1cnn(C)c1S(=O)(=O)Nc1cc(C)c(C#N)cn1 ZINC000567752422 291510246 /nfs/dbraw/zinc/51/02/46/291510246.db2.gz KFTLFHVFXIDISO-UHFFFAOYSA-N 0 2 291.336 0.526 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@@]2(C(=O)[O-])CCOC2)nn1 ZINC000656574003 412829145 /nfs/dbraw/zinc/82/91/45/412829145.db2.gz SGNHCPCGLAAFPO-LBPRGKRZSA-N 0 2 266.301 0.188 20 30 CCEDLN N#C[C@@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000343053999 389257183 /nfs/dbraw/zinc/25/71/83/389257183.db2.gz NOUOOQUELXRZDB-SECBINFHSA-N 0 2 285.263 0.468 20 30 CCEDLN C=CCN(C(=O)N=c1cccn[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000343318150 389264189 /nfs/dbraw/zinc/26/41/89/389264189.db2.gz HRGGYKLUQPJERU-SNVBAGLBSA-N 0 2 296.352 0.106 20 30 CCEDLN O=C(NCCn1cncn1)NC[C@H]1CCc2[nH+]ccn2C1 ZINC000329963426 389214159 /nfs/dbraw/zinc/21/41/59/389214159.db2.gz SPPTZDMYRMWZLU-LLVKDONJSA-N 0 2 289.343 0.241 20 30 CCEDLN C=CC[C@@H](CC)NC(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425699817 389655583 /nfs/dbraw/zinc/65/55/83/389655583.db2.gz AIYRRWFDHJXDJE-SNVBAGLBSA-N 0 2 295.343 0.739 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2(N3CCOCC3)CCC2)c1C#N ZINC000377241128 389746181 /nfs/dbraw/zinc/74/61/81/389746181.db2.gz INGBLKHSDLXDMX-UHFFFAOYSA-N 0 2 289.339 0.205 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc3c2OCO3)c1C#N ZINC000431456226 389859956 /nfs/dbraw/zinc/85/99/56/389859956.db2.gz IMUYDBSKDYGMKH-UHFFFAOYSA-N 0 2 270.248 0.993 20 30 CCEDLN COC(=O)CCNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000342055892 130225744 /nfs/dbraw/zinc/22/57/44/130225744.db2.gz MSCYZUUKAMUTOZ-UHFFFAOYSA-N 0 2 295.320 0.674 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn3ccnc3s2)c1C#N ZINC000357167338 144066137 /nfs/dbraw/zinc/06/61/37/144066137.db2.gz SRSMXCNWYXOOPI-UHFFFAOYSA-N 0 2 272.293 0.973 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3c(c2)ncn3C)c1C#N ZINC000357241731 144072709 /nfs/dbraw/zinc/07/27/09/144072709.db2.gz KMKGHCBFQNBSBX-UHFFFAOYSA-N 0 2 281.279 0.546 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc(O)cc([N+](=O)[O-])c2)c1C#N ZINC000357266784 144076591 /nfs/dbraw/zinc/07/65/91/144076591.db2.gz YXKVOLJOVAHBEM-UHFFFAOYSA-N 0 2 287.235 0.878 20 30 CCEDLN C=CC(C)(C)CNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651836178 411940996 /nfs/dbraw/zinc/94/09/96/411940996.db2.gz LFNPZRLFCPRTLR-UHFFFAOYSA-N 0 2 279.344 0.548 20 30 CCEDLN C=CCNC(=O)C[N@@H+]1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000043594190 544429922 /nfs/dbraw/zinc/42/99/22/544429922.db2.gz FHQGRLXEFAFEPF-CQSZACIVSA-N 0 2 274.320 0.973 20 30 CCEDLN C=CCNC(=O)C[N@H+]1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000043594190 544429927 /nfs/dbraw/zinc/42/99/27/544429927.db2.gz FHQGRLXEFAFEPF-CQSZACIVSA-N 0 2 274.320 0.973 20 30 CCEDLN Cn1ccc(S(=O)(=O)Nc2ncc(C#N)s2)n1 ZINC000610725154 420495029 /nfs/dbraw/zinc/49/50/29/420495029.db2.gz JATNFFNZSRJNRO-UHFFFAOYSA-N 0 2 269.311 0.549 20 30 CCEDLN COC[C@@](C)(C#N)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000272354367 263003530 /nfs/dbraw/zinc/00/35/30/263003530.db2.gz DEGKHGFHKMVXDA-GFCCVEGCSA-N 0 2 279.252 0.959 20 30 CCEDLN C[N@@H+]1CCO[C@H]2CN(C(=O)N=c3cn[n-]s3)C[C@H]21 ZINC000330269915 290119975 /nfs/dbraw/zinc/11/99/75/290119975.db2.gz SOXGYABGTSCCKY-SFYZADRCSA-N 0 2 269.330 0.098 20 30 CCEDLN C[N@H+]1CCO[C@H]2CN(C(=O)N=c3cn[n-]s3)C[C@H]21 ZINC000330269915 290119976 /nfs/dbraw/zinc/11/99/76/290119976.db2.gz SOXGYABGTSCCKY-SFYZADRCSA-N 0 2 269.330 0.098 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2cccc(CC#N)c2)c1O ZINC000414365273 328155564 /nfs/dbraw/zinc/15/55/64/328155564.db2.gz OEVRULMHYHQAQK-NSHDSACASA-N 0 2 287.275 0.741 20 30 CCEDLN N#CCC[C@@H](C#N)C[NH2+]C[C@@H]1CCC[N@H+]1CCCO ZINC000583381457 327335211 /nfs/dbraw/zinc/33/52/11/327335211.db2.gz LQTRODIVWYQPAW-KBPBESRZSA-N 0 2 264.373 0.866 20 30 CCEDLN C=CC[N@H+](CC(=O)NCC(=O)[O-])Cc1ccc(OC)cc1 ZINC000262278462 330003658 /nfs/dbraw/zinc/00/36/58/330003658.db2.gz WJADRJOCLBFKCI-UHFFFAOYSA-N 0 2 292.335 0.884 20 30 CCEDLN C=CC[N@@H+](CC(=O)NCC(=O)[O-])Cc1ccc(OC)cc1 ZINC000262278462 330003660 /nfs/dbraw/zinc/00/36/60/330003660.db2.gz WJADRJOCLBFKCI-UHFFFAOYSA-N 0 2 292.335 0.884 20 30 CCEDLN C#C[C@H]1COCCN1CC(=O)NOCc1ccccc1 ZINC000491791655 332352684 /nfs/dbraw/zinc/35/26/84/332352684.db2.gz ALWSJKDJEALSSV-AWEZNQCLSA-N 0 2 274.320 0.568 20 30 CCEDLN CC[C@@](C)(C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000523670035 333336544 /nfs/dbraw/zinc/33/65/44/333336544.db2.gz QDVIEDWXHKXICP-ZDUSSCGKSA-N 0 2 287.279 0.858 20 30 CCEDLN CC#CCCNC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000542674784 333836194 /nfs/dbraw/zinc/83/61/94/333836194.db2.gz YPSNLBVLPHMSIH-UHFFFAOYSA-N 0 2 286.291 0.888 20 30 CCEDLN CO[C@@H](CS(=O)(=O)Nc1ccn(CCC#N)n1)C1CC1 ZINC000576823398 335252137 /nfs/dbraw/zinc/25/21/37/335252137.db2.gz QTLQCGYYDCRKQP-NSHDSACASA-N 0 2 298.368 0.963 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)OC(C)(C)C#N ZINC000779225462 581177476 /nfs/dbraw/zinc/17/74/76/581177476.db2.gz BIFXUNIUBSHTFU-UHFFFAOYSA-N 0 2 274.280 0.719 20 30 CCEDLN C=CCNC(=O)C[NH+]1C[C@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738495915 581362348 /nfs/dbraw/zinc/36/23/48/581362348.db2.gz QDZTXVBOGZFXHE-UWVGGRQHSA-N 0 2 255.318 0.361 20 30 CCEDLN Cc1nnc(S)n(N=Cc2cnc(N(C)C)s2)c1=O ZINC000755511194 581643564 /nfs/dbraw/zinc/64/35/64/581643564.db2.gz OJOJPSKADWYKPW-UHFFFAOYSA-N 0 2 296.381 0.640 20 30 CCEDLN N#CC1(COC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCC1 ZINC000768086173 581643849 /nfs/dbraw/zinc/64/38/49/581643849.db2.gz LZOPZYRJUZLJIG-UHFFFAOYSA-N 0 2 287.279 0.308 20 30 CCEDLN N#Cc1ccc([C@H](C(N)=O)[N@@H+]2CC[C@@H](NC(=O)[O-])C2)cc1 ZINC000740313584 581664433 /nfs/dbraw/zinc/66/44/33/581664433.db2.gz USYIQZLUSBLVNY-VXGBXAGGSA-N 0 2 288.307 0.427 20 30 CCEDLN N#Cc1ccc([C@H](C(N)=O)[N@H+]2CC[C@@H](NC(=O)[O-])C2)cc1 ZINC000740313584 581664436 /nfs/dbraw/zinc/66/44/36/581664436.db2.gz USYIQZLUSBLVNY-VXGBXAGGSA-N 0 2 288.307 0.427 20 30 CCEDLN N#Cc1cccc(NC(=O)C[N@H+]2CC[C@H](NC(=O)[O-])C2)c1 ZINC000740323714 581665684 /nfs/dbraw/zinc/66/56/84/581665684.db2.gz TVPTXZPXQCEMNC-LBPRGKRZSA-N 0 2 288.307 0.839 20 30 CCEDLN N#Cc1cccc(NC(=O)C[N@@H+]2CC[C@H](NC(=O)[O-])C2)c1 ZINC000740323714 581665687 /nfs/dbraw/zinc/66/56/87/581665687.db2.gz TVPTXZPXQCEMNC-LBPRGKRZSA-N 0 2 288.307 0.839 20 30 CCEDLN CC(C)N(CCC#N)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730544625 581720242 /nfs/dbraw/zinc/72/02/42/581720242.db2.gz WOPXMTNCPOSAER-UHFFFAOYSA-N 0 2 288.311 0.222 20 30 CCEDLN COC(=O)c1coc(C=NNc2nnc(C)c(=O)[nH]2)c1 ZINC000758081157 581721028 /nfs/dbraw/zinc/72/10/28/581721028.db2.gz PAGZETQOZHQJQH-UHFFFAOYSA-N 0 2 277.240 0.711 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742548900 581784487 /nfs/dbraw/zinc/78/44/87/581784487.db2.gz QZBPEHWNNMXRHK-YUMQZZPRSA-N 0 2 268.342 0.551 20 30 CCEDLN C/N=C1/NC(=O)[C@@H](CC(=O)NCCC(C)C)S1 ZINC000732798123 581848848 /nfs/dbraw/zinc/84/88/48/581848848.db2.gz VYASHECNHBQKHN-MRVPVSSYSA-N 0 2 257.359 0.756 20 30 CCEDLN O=C1CN(N=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N1 ZINC000744809972 581852847 /nfs/dbraw/zinc/85/28/47/581852847.db2.gz GUTKSEOSZAZXQO-UHFFFAOYSA-N 0 2 264.197 0.186 20 30 CCEDLN CCNC(=O)C[N@H+](C)[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737124237 581910763 /nfs/dbraw/zinc/91/07/63/581910763.db2.gz IXVOWDKJMIGKDI-CYBMUJFWSA-N 0 2 275.308 0.752 20 30 CCEDLN CCNC(=O)C[N@@H+](C)[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737124237 581910764 /nfs/dbraw/zinc/91/07/64/581910764.db2.gz IXVOWDKJMIGKDI-CYBMUJFWSA-N 0 2 275.308 0.752 20 30 CCEDLN C=C(Cl)CNC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738491950 582056132 /nfs/dbraw/zinc/05/61/32/582056132.db2.gz GTRUKODWNWCCEH-UHFFFAOYSA-N 0 2 290.751 0.334 20 30 CCEDLN CS(=O)(=O)NN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000764706903 582063349 /nfs/dbraw/zinc/06/33/49/582063349.db2.gz GZXJQNRDRSOPOG-UHFFFAOYSA-N 0 2 259.243 0.184 20 30 CCEDLN C#C[C@@H](C)NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000776269819 582066007 /nfs/dbraw/zinc/06/60/07/582066007.db2.gz NYAXPKBVFXQGCP-MRVPVSSYSA-N 0 2 257.249 0.781 20 30 CCEDLN C#CCONC(=O)Cc1cc(=O)n(CC(C)C)[nH]1 ZINC000825137757 612992440 /nfs/dbraw/zinc/99/24/40/612992440.db2.gz RLHUBJSAERAMCJ-UHFFFAOYSA-N 0 2 251.286 0.056 20 30 CCEDLN C#CCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000236446381 605032727 /nfs/dbraw/zinc/03/27/27/605032727.db2.gz GIERMYMCFLAFQX-NSHDSACASA-N 0 2 263.297 0.715 20 30 CCEDLN C#CCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000236446381 605032730 /nfs/dbraw/zinc/03/27/30/605032730.db2.gz GIERMYMCFLAFQX-NSHDSACASA-N 0 2 263.297 0.715 20 30 CCEDLN C#CCN(C(=O)C[C@@H]1SC(=N)NC1=O)C(C)C ZINC000928627989 613066128 /nfs/dbraw/zinc/06/61/28/613066128.db2.gz VQINQVMJWKRFIF-QMMMGPOBSA-N 0 2 253.327 0.413 20 30 CCEDLN C#CC1(O)CN(C(=O)c2cccc(Cl)c2O)C1 ZINC000890523077 612959363 /nfs/dbraw/zinc/95/93/63/612959363.db2.gz UDZPQIDTFQEOJT-UHFFFAOYSA-N 0 2 251.669 0.866 20 30 CCEDLN C#CCC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCOCC1 ZINC000925433303 612968688 /nfs/dbraw/zinc/96/86/88/612968688.db2.gz UQZJWQZPCKYZFB-SECBINFHSA-N 0 2 295.364 0.232 20 30 CCEDLN CC(C)(C)[S@](C)(=O)=NS(=O)(=O)NC1(C#N)CC1 ZINC000906059844 614046122 /nfs/dbraw/zinc/04/61/22/614046122.db2.gz AFHAZEUHBMOIGN-INIZCTEOSA-N 0 2 279.387 0.773 20 30 CCEDLN C#C[C@H](C)NC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000923218664 613115946 /nfs/dbraw/zinc/11/59/46/613115946.db2.gz WONWVUHJVHCZQR-IUCAKERBSA-N 0 2 263.301 0.421 20 30 CCEDLN C#Cc1cccc(NC(=O)C[N@H+](C)CCNC(=O)[O-])c1 ZINC000823473768 613203830 /nfs/dbraw/zinc/20/38/30/613203830.db2.gz HGMNSHNDYQWYAE-UHFFFAOYSA-N 0 2 275.308 0.806 20 30 CCEDLN C#Cc1cccc(NC(=O)C[N@@H+](C)CCNC(=O)[O-])c1 ZINC000823473768 613203832 /nfs/dbraw/zinc/20/38/32/613203832.db2.gz HGMNSHNDYQWYAE-UHFFFAOYSA-N 0 2 275.308 0.806 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)/C=C/c2cc(C(=O)[O-])co2)CC1 ZINC000911150149 613204216 /nfs/dbraw/zinc/20/42/16/613204216.db2.gz FFMWTIDZRCBZRD-ONEGZZNKSA-N 0 2 288.303 0.768 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000910291482 613355822 /nfs/dbraw/zinc/35/58/22/613355822.db2.gz IYGSRMRGSYMLQH-SNVBAGLBSA-N 0 2 251.286 0.498 20 30 CCEDLN C=C(Cl)C[C@H](NC(=O)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000910264363 613390700 /nfs/dbraw/zinc/39/07/00/613390700.db2.gz CDLILVBCVOHDRO-QMMMGPOBSA-N 0 2 257.677 0.664 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000909516920 613643108 /nfs/dbraw/zinc/64/31/08/613643108.db2.gz TWSULQFZFRENKV-SNVBAGLBSA-N 0 2 263.297 0.545 20 30 CCEDLN C=CCOC[C@@H](NC(=O)C(C)(C)n1c[nH+]c(C)c1)C(=O)[O-] ZINC000909770960 613881582 /nfs/dbraw/zinc/88/15/82/613881582.db2.gz JWBHCHNXYURXBM-LLVKDONJSA-N 0 2 295.339 0.699 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](N(C)C(=O)[O-])C1 ZINC000824055625 614180158 /nfs/dbraw/zinc/18/01/58/614180158.db2.gz HFEMIDUAGKJZHB-SMDDNHRTSA-N 0 2 296.371 0.725 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](N(C)C(=O)[O-])C1 ZINC000824055625 614180159 /nfs/dbraw/zinc/18/01/59/614180159.db2.gz HFEMIDUAGKJZHB-SMDDNHRTSA-N 0 2 296.371 0.725 20 30 CCEDLN CC[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CN(C(=O)[O-])C1 ZINC000827001811 614943181 /nfs/dbraw/zinc/94/31/81/614943181.db2.gz CYGQYPJTOFEWOX-CQSZACIVSA-N 0 2 294.355 0.479 20 30 CCEDLN CC[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CN(C(=O)[O-])C1 ZINC000827001811 614943184 /nfs/dbraw/zinc/94/31/84/614943184.db2.gz CYGQYPJTOFEWOX-CQSZACIVSA-N 0 2 294.355 0.479 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829692352 615022089 /nfs/dbraw/zinc/02/20/89/615022089.db2.gz HMVMBXBIDLDMSB-GFCCVEGCSA-N 0 2 271.292 0.247 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829692352 615022091 /nfs/dbraw/zinc/02/20/91/615022091.db2.gz HMVMBXBIDLDMSB-GFCCVEGCSA-N 0 2 271.292 0.247 20 30 CCEDLN COC(=O)CCN(CC#N)C(=O)C(F)C(F)(F)F ZINC000871344046 616544875 /nfs/dbraw/zinc/54/48/75/616544875.db2.gz VCVIENFOAQBAHT-SSDOTTSWSA-N 0 2 270.182 0.802 20 30 CCEDLN COC(=O)CCN(CC#N)C(=O)[C@@H](F)C(F)(F)F ZINC000871344046 616544878 /nfs/dbraw/zinc/54/48/78/616544878.db2.gz VCVIENFOAQBAHT-SSDOTTSWSA-N 0 2 270.182 0.802 20 30 CCEDLN CNC(=O)C[C@H]1S/C(=N/CCC2CC2)NC1=O ZINC000864344516 616680426 /nfs/dbraw/zinc/68/04/26/616680426.db2.gz ADYVHWNLRHFPOB-MRVPVSSYSA-N 0 2 255.343 0.510 20 30 CCEDLN C[C@@H](O)CN(C)N=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000841650198 625302728 /nfs/dbraw/zinc/30/27/28/625302728.db2.gz DODASGPWCIRQGJ-MRVPVSSYSA-N 0 2 253.258 0.947 20 30 CCEDLN N#CCN1CCCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000981207288 631248303 /nfs/dbraw/zinc/24/83/03/631248303.db2.gz OLSAEZOPZIJHLN-QMMMGPOBSA-N 0 2 267.226 0.945 20 30 CCEDLN N#CCN1CCCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000981207288 631248314 /nfs/dbraw/zinc/24/83/14/631248314.db2.gz OLSAEZOPZIJHLN-QMMMGPOBSA-N 0 2 267.226 0.945 20 30 CCEDLN C#CC[N@@H+](C)C1CCN(C(=O)c2[nH]nc(C)c2[O-])CC1 ZINC000985375285 632453017 /nfs/dbraw/zinc/45/30/17/632453017.db2.gz DFDTVGQDATXQSH-UHFFFAOYSA-N 0 2 276.340 0.593 20 30 CCEDLN C#CC[N@H+](C)C1CCN(C(=O)c2[nH]nc(C)c2[O-])CC1 ZINC000985375285 632453023 /nfs/dbraw/zinc/45/30/23/632453023.db2.gz DFDTVGQDATXQSH-UHFFFAOYSA-N 0 2 276.340 0.593 20 30 CCEDLN C[C@H]1C(=O)N(NC(=O)c2ccc(C#N)s2)C(=O)N1C ZINC000899031854 633715544 /nfs/dbraw/zinc/71/55/44/633715544.db2.gz CALSLOUPNOIGOS-LURJTMIESA-N 0 2 278.293 0.547 20 30 CCEDLN C#CC[N@@H+]1CC[C@@]2(NC(=O)Cc3c[nH+]cn3C)CCC[C@H]12 ZINC000992415490 637398515 /nfs/dbraw/zinc/39/85/15/637398515.db2.gz ARNLHWBCFOVULM-HOCLYGCPSA-N 0 2 286.379 0.709 20 30 CCEDLN Cc1cc(C[NH+]2CCN(CC#N)CC2)oc1C(=O)[O-] ZINC000832882505 642532366 /nfs/dbraw/zinc/53/23/66/642532366.db2.gz IRGVRDPGOIXOTB-UHFFFAOYSA-N 0 2 263.297 0.927 20 30 CCEDLN O=S(=O)(O[C@H]1CNOC1)c1c[nH]nc1C(F)(F)F ZINC000867255845 642808945 /nfs/dbraw/zinc/80/89/45/642808945.db2.gz DUAWUTZVDJYJHD-BYPYZUCNSA-N 0 2 287.219 0.037 20 30 CCEDLN Cc1nc2cccc(C(=O)N[C@H]3CCCN(O)C3=O)c2[nH]1 ZINC000848132564 643600698 /nfs/dbraw/zinc/60/06/98/643600698.db2.gz NIUZTZGQOUMUHV-NSHDSACASA-N 0 2 288.307 0.981 20 30 CCEDLN C[C@H](C#N)C(=O)N1CCC[C@H]1CNC(=O)c1[nH]ncc1F ZINC000956189864 649701211 /nfs/dbraw/zinc/70/12/11/649701211.db2.gz FSGGPLDWVOUINO-BDAKNGLRSA-N 0 2 293.302 0.429 20 30 CCEDLN Cn1c(=O)[nH]c(NCCOCC2CCCC2)c(C#N)c1=O ZINC001120857196 798950341 /nfs/dbraw/zinc/95/03/41/798950341.db2.gz UKQYNDBYDNUTIP-UHFFFAOYSA-N 0 2 292.339 0.564 20 30 CCEDLN CSC[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120899920 798958190 /nfs/dbraw/zinc/95/81/90/798958190.db2.gz WGIQGCNQSJPCPB-LURJTMIESA-N 0 2 254.315 0.109 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CSCC#N ZINC001122631825 799277154 /nfs/dbraw/zinc/27/71/54/799277154.db2.gz KFYGOUGYVQQAOV-MRVPVSSYSA-N 0 2 262.294 0.568 20 30 CCEDLN C[C@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)c1cnn(C)c1 ZINC001122631928 799277303 /nfs/dbraw/zinc/27/73/03/799277303.db2.gz LAFJUADYSSVYBC-ONGXEEELSA-N 0 2 285.307 0.849 20 30 CCEDLN CCO[C@@H]1[C@H](C)[C@@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001122814143 799299466 /nfs/dbraw/zinc/29/94/66/799299466.db2.gz OZPVAOQUGJDWDE-VWMGYNLJSA-N 0 2 275.308 0.983 20 30 CCEDLN C=C(CCC(=O)OC)C(=O)NCCc1n[nH]c(=S)o1 ZINC001154906967 800866197 /nfs/dbraw/zinc/86/61/97/800866197.db2.gz JMTNYAUGOVNAJL-UHFFFAOYSA-N 0 2 285.325 0.526 20 30 CCEDLN N#Cc1ccc2c(c1)n[nH]c2C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001156889246 801254820 /nfs/dbraw/zinc/25/48/20/801254820.db2.gz NHRWPXHZQNRMOM-UHFFFAOYSA-N 0 2 283.251 0.188 20 30 CCEDLN N#Cc1cc(Cl)cc(Nc2c(O)[nH]c(=O)[nH]c2=S)n1 ZINC001160848042 802029205 /nfs/dbraw/zinc/02/92/05/802029205.db2.gz GUBYDDFLOWJKAC-SSDOTTSWSA-N 0 2 295.711 0.554 20 30 CCEDLN N#Cc1c(F)ccnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160853396 802032497 /nfs/dbraw/zinc/03/24/97/802032497.db2.gz NDVMFNMBQXOSBR-LURJTMIESA-N 0 2 279.256 0.040 20 30 CCEDLN C=C(C)CCC(=O)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001227596992 805371007 /nfs/dbraw/zinc/37/10/07/805371007.db2.gz QCUNDTJTMBJNSV-UHFFFAOYSA-N 0 2 293.371 0.947 20 30 CCEDLN COc1cc(=O)[nH]c(OC2=C(C)O[C@H](C)C2=O)n1 ZINC001228919039 805489334 /nfs/dbraw/zinc/48/93/34/805489334.db2.gz ULZHALTXSMXGRE-RXMQYKEDSA-N 0 2 252.226 0.789 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1cc(F)c(F)c(C#N)c1 ZINC001259025913 808722521 /nfs/dbraw/zinc/72/25/21/808722521.db2.gz CFHMRRJMRXFVCI-UHFFFAOYSA-N 0 2 290.247 0.751 20 30 CCEDLN C[C@@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@H]1F ZINC001262690161 809396312 /nfs/dbraw/zinc/39/63/12/809396312.db2.gz UBZZEUNMVDESDO-VXNVDRBHSA-N 0 2 266.276 0.130 20 30 CCEDLN C=CCCC(=O)N1C[C@H]2CC[C@@H](C1)N2Cc1n[nH]c(=O)[nH]1 ZINC001267397725 811285393 /nfs/dbraw/zinc/28/53/93/811285393.db2.gz ZSMNJDRKCISKTE-PHIMTYICSA-N 0 2 291.355 0.652 20 30 CCEDLN C=C(C)C[N@@H+]1CC[C@@H]2CN(C(=O)Cn3cc[nH+]c3)[C@@H]2C1 ZINC001084866405 821414354 /nfs/dbraw/zinc/41/43/54/821414354.db2.gz PABVCJFNTQYBHF-ZIAGYGMSSA-N 0 2 274.368 0.992 20 30 CCEDLN C[C@H](Cc1cccc(C#N)c1)[NH2+]CS(=O)(=O)[O-] ZINC001171183264 840051074 /nfs/dbraw/zinc/05/10/74/840051074.db2.gz CBADCVZSSOCJBR-SECBINFHSA-N 0 2 254.311 0.924 20 30 CCEDLN Cc1cc(N[C@@H]2C(=O)N(O)C[C@@H]2C)nc2[nH]cnc21 ZINC001171362465 840949291 /nfs/dbraw/zinc/94/92/91/840949291.db2.gz DTTFULZNLQROQC-XVKPBYJWSA-N 0 2 261.285 0.914 20 30 CCEDLN COC(=O)[C@@H](NC(=O)[C@H](C#N)Cc1cccs1)[C@@H](C)O ZINC001177916730 842707413 /nfs/dbraw/zinc/70/74/13/842707413.db2.gz JTKKBOCZMDQDPM-YWVKMMECSA-N 0 2 296.348 0.469 20 30 CCEDLN Cn1cc(NC(=O)C(CO)C(F)(F)F)c(C#N)n1 ZINC001183278289 843988933 /nfs/dbraw/zinc/98/89/33/843988933.db2.gz FXQDPFLEVNSQGX-YFKPBYRVSA-N 0 2 262.191 0.401 20 30 CCEDLN Cn1cc(NC(=O)[C@H](CO)C(F)(F)F)c(C#N)n1 ZINC001183278289 843988935 /nfs/dbraw/zinc/98/89/35/843988935.db2.gz FXQDPFLEVNSQGX-YFKPBYRVSA-N 0 2 262.191 0.401 20 30 CCEDLN Cn1cnc(NS(=O)(=O)c2cc(C#N)ccc2F)n1 ZINC001190608633 845444090 /nfs/dbraw/zinc/44/40/90/845444090.db2.gz WXVJAVIYVGTKSQ-UHFFFAOYSA-N 0 2 281.272 0.627 20 30 CCEDLN CNC(=O)c1ccc(NS(=O)(=O)CC#N)cc1Cl ZINC001192980142 845962566 /nfs/dbraw/zinc/96/25/66/845962566.db2.gz CPEXPWAVZPLFOB-UHFFFAOYSA-N 0 2 287.728 0.965 20 30 CCEDLN COC(=O)c1cc(O)cc(NS(=O)(=O)[C@@H](C)C#N)c1 ZINC001193148772 846004273 /nfs/dbraw/zinc/00/42/73/846004273.db2.gz DUHLIVQMZCLMLM-ZETCQYMHSA-N 0 2 284.293 0.833 20 30 CCEDLN COC(=O)c1cc(C#N)cc(NS(=O)(=O)[C@H](C)C#N)c1 ZINC001193157219 846008288 /nfs/dbraw/zinc/00/82/88/846008288.db2.gz BZQCVHDWYMSDPE-MRVPVSSYSA-N 0 2 293.304 0.999 20 30 CCEDLN CN1CCO[C@H]2CN(C(=O)c3cccc(C#N)c3O)C[C@H]21 ZINC001193642954 846134935 /nfs/dbraw/zinc/13/49/35/846134935.db2.gz UFVDNFCKMZJPBR-OLZOCXBDSA-N 0 2 287.319 0.419 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC ZINC001095556388 848987621 /nfs/dbraw/zinc/98/76/21/848987621.db2.gz PBERTIRSJANLEA-QPSCCSFWSA-N 0 2 275.396 0.825 20 30 CCEDLN C=CC[C@H](NC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644473 856806165 /nfs/dbraw/zinc/80/61/65/856806165.db2.gz KQVNFIGHEVMVOR-CABZTGNLSA-N 0 2 292.339 0.936 20 30 CCEDLN C=CC[C@H](NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644473 856806175 /nfs/dbraw/zinc/80/61/75/856806175.db2.gz KQVNFIGHEVMVOR-CABZTGNLSA-N 0 2 292.339 0.936 20 30 CCEDLN C#CCCCC(=O)N[C@]1(C)CC[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001484042250 896172598 /nfs/dbraw/zinc/17/25/98/896172598.db2.gz ORNZANXQBWWIPN-CQSZACIVSA-N 0 2 291.355 0.394 20 30 CCEDLN C#CCCCC(=O)N[C@]1(C)CC[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001484042250 896172601 /nfs/dbraw/zinc/17/26/01/896172601.db2.gz ORNZANXQBWWIPN-CQSZACIVSA-N 0 2 291.355 0.394 20 30 CCEDLN N#Cc1nc(NC(=O)CCc2[nH]cc[nH+]2)[n-]c1C#N ZINC001326672594 914088714 /nfs/dbraw/zinc/08/87/14/914088714.db2.gz QRVFMYIHBUDRJJ-UHFFFAOYSA-N 0 2 255.241 0.447 20 30 CCEDLN C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001107869667 897405574 /nfs/dbraw/zinc/40/55/74/897405574.db2.gz FNXGZWQHBLXIGS-AWEZNQCLSA-N 0 2 294.355 0.430 20 30 CCEDLN C=CC[N@H+]1CCO[C@@](C)(CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001107869667 897405581 /nfs/dbraw/zinc/40/55/81/897405581.db2.gz FNXGZWQHBLXIGS-AWEZNQCLSA-N 0 2 294.355 0.430 20 30 CCEDLN CC1CC(C#N)(C(=O)NCCc2n[nH]c(=S)o2)C1 ZINC001296731866 906953229 /nfs/dbraw/zinc/95/32/29/906953229.db2.gz FPJWXWHMZRKRTF-UHFFFAOYSA-N 0 2 266.326 0.957 20 30 CCEDLN C#C[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC001298585338 907278729 /nfs/dbraw/zinc/27/87/29/907278729.db2.gz NBLFBFIKAKCFTD-SSDOTTSWSA-N 0 2 250.210 0.024 20 30 CCEDLN N#CC(C(=O)CS(=O)(=O)C1CC1)c1ccccn1 ZINC001342709533 923063694 /nfs/dbraw/zinc/06/36/94/923063694.db2.gz ZOOJPPJOCRIXTL-SNVBAGLBSA-N 0 2 264.306 0.835 20 30 CCEDLN N#C[C@@H](C(=O)CS(=O)(=O)C1CC1)c1ccccn1 ZINC001342709533 923063710 /nfs/dbraw/zinc/06/37/10/923063710.db2.gz ZOOJPPJOCRIXTL-SNVBAGLBSA-N 0 2 264.306 0.835 20 30 CCEDLN Cc1csc([C@H](C#N)C(=O)CCn2cnnn2)n1 ZINC001343272581 923255110 /nfs/dbraw/zinc/25/51/10/923255110.db2.gz ZSCYXIYQMZGPAU-MRVPVSSYSA-N 0 2 262.298 0.705 20 30 CCEDLN C[C@H](C(=O)N[C@@H](C)c1nn(C)cc1O)n1cnc(C#N)n1 ZINC001363664271 929467025 /nfs/dbraw/zinc/46/70/25/929467025.db2.gz JWUQMSUSFSJLAM-JGVFFNPUSA-N 0 2 289.299 0.027 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H](CO)c2ccccc2)c(C#N)c1=O ZINC001363743700 929538498 /nfs/dbraw/zinc/53/84/98/929538498.db2.gz SMYBNUDIBFQRFS-NSHDSACASA-N 0 2 286.291 0.091 20 30 CCEDLN N#Cc1ccsc1NC(=O)C[NH2+][C@]1(C(=O)[O-])CCOC1 ZINC001601129726 970939984 /nfs/dbraw/zinc/93/99/84/970939984.db2.gz PTQWOXFJYYPMDL-GFCCVEGCSA-N 0 2 295.320 0.392 20 30 CCEDLN N#CCCN1CCN(c2cc(C(=O)[O-])cc[nH+]2)CC1 ZINC001594610471 956203857 /nfs/dbraw/zinc/20/38/57/956203857.db2.gz UYZXJXAZHXXYBN-UHFFFAOYSA-N 0 2 260.297 0.815 20 30 CCEDLN C=C[C@H]([NH2+]CC1(C(=O)[O-])CCOCC1)C(=O)OC ZINC001588452292 958420887 /nfs/dbraw/zinc/42/08/87/958420887.db2.gz MQZVOKUQGKRFPR-VIFPVBQESA-N 0 2 257.286 0.185 20 30 CCEDLN N#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])nc1 ZINC000111280683 958423568 /nfs/dbraw/zinc/42/35/68/958423568.db2.gz FADPTQDKLBLULT-NSHDSACASA-N 0 2 285.263 0.102 20 30 CCEDLN N#Cc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])nc1 ZINC000111280683 958423578 /nfs/dbraw/zinc/42/35/78/958423578.db2.gz FADPTQDKLBLULT-NSHDSACASA-N 0 2 285.263 0.102 20 30 CCEDLN CC[C@@H](C(=O)[O-])[N@H+](C)Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573767385 960624361 /nfs/dbraw/zinc/62/43/61/960624361.db2.gz ASYOZNFWDKVNNY-JTQLQIEISA-N 0 2 289.295 0.602 20 30 CCEDLN CC[C@@H](C(=O)[O-])[N@@H+](C)Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573767385 960624370 /nfs/dbraw/zinc/62/43/70/960624370.db2.gz ASYOZNFWDKVNNY-JTQLQIEISA-N 0 2 289.295 0.602 20 30 CCEDLN C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N(CC#N)CC(=O)[O-] ZINC001592907519 979856260 /nfs/dbraw/zinc/85/62/60/979856260.db2.gz PBCANNSLUXAFHP-QMMMGPOBSA-N 0 2 250.258 0.025 20 30 CCEDLN C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N(CC#N)CC(=O)[O-] ZINC001592907519 979856266 /nfs/dbraw/zinc/85/62/66/979856266.db2.gz PBCANNSLUXAFHP-QMMMGPOBSA-N 0 2 250.258 0.025 20 30 CCEDLN C#CC[C@@H]([NH2+]C1CCC(C(=O)[O-])CC1)C(=O)OC ZINC001588422185 983445104 /nfs/dbraw/zinc/44/51/04/983445104.db2.gz SOLLSTPEDYRVOE-VQXHTEKXSA-N 0 2 253.298 0.784 20 30 CCEDLN C=CC[C@H]([NH2+]Cc1nnc2n1CCCC2)C(=O)[O-] ZINC001588748950 984063129 /nfs/dbraw/zinc/06/31/29/984063129.db2.gz BLFQGXQAPIRBPX-VIFPVBQESA-N 0 2 250.302 0.733 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825192 984299136 /nfs/dbraw/zinc/29/91/36/984299136.db2.gz FZIHAWINYGUJAZ-XQQFMLRXSA-N 0 2 296.367 0.749 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 ZINC001588825192 984299144 /nfs/dbraw/zinc/29/91/44/984299144.db2.gz FZIHAWINYGUJAZ-XQQFMLRXSA-N 0 2 296.367 0.749 20 30 CCEDLN C=CCN1CC[C@@H]([NH2+][C@H](C(=O)[O-])c2cccc(O)c2)C1=O ZINC001588839058 984344468 /nfs/dbraw/zinc/34/44/68/984344468.db2.gz NULUAIGGYVYYOV-OLZOCXBDSA-N 0 2 290.319 0.894 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1ccc(OC)cn1)C(=O)[O-] ZINC001588865902 984421328 /nfs/dbraw/zinc/42/13/28/984421328.db2.gz FNDCFHAGLQBPCC-LBPRGKRZSA-N 0 2 266.297 0.836 20 30 CCEDLN Cc1[nH]c(C#N)cc1C(=O)N[C@@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001599942447 985471322 /nfs/dbraw/zinc/47/13/22/985471322.db2.gz KHWOVVCGBCEQBB-NSHDSACASA-N 0 2 287.279 0.275 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC001590961211 991056708 /nfs/dbraw/zinc/05/67/08/991056708.db2.gz OMVRMNDLCQBNOY-KBPBESRZSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC001590961211 991056715 /nfs/dbraw/zinc/05/67/15/991056715.db2.gz OMVRMNDLCQBNOY-KBPBESRZSA-N 0 2 281.356 0.980 20 30 CCEDLN COC(C[N@H+](CCC(=O)[O-])Cc1ccncc1C#N)OC ZINC001599048592 999170241 /nfs/dbraw/zinc/17/02/41/999170241.db2.gz ZOHMACMSCVYEJL-UHFFFAOYSA-N 0 2 293.323 0.849 20 30 CCEDLN COC(C[N@@H+](CCC(=O)[O-])Cc1ccncc1C#N)OC ZINC001599048592 999170243 /nfs/dbraw/zinc/17/02/43/999170243.db2.gz ZOHMACMSCVYEJL-UHFFFAOYSA-N 0 2 293.323 0.849 20 30 CCEDLN N#Cc1nc(NC(=O)COCC(F)F)[nH]c1C#N ZINC000600816171 362068200 /nfs/dbraw/zinc/06/82/00/362068200.db2.gz KXOPANNEQIOYMI-UHFFFAOYSA-N 0 2 255.184 0.373 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1COCCN1C1CCCC1 ZINC000601638763 362336449 /nfs/dbraw/zinc/33/64/49/362336449.db2.gz KQEHQSNBYWORKW-GFCCVEGCSA-N 0 2 289.339 0.285 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)c1cccnc1N1CCCC1 ZINC000601640606 362337085 /nfs/dbraw/zinc/33/70/85/362337085.db2.gz IRTXMAJIBBRLCE-UHFFFAOYSA-N 0 2 282.307 0.951 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCC(=O)N2)o1 ZINC000344749514 137211085 /nfs/dbraw/zinc/21/10/85/137211085.db2.gz COXRCDFDBQRVFL-QMMMGPOBSA-N 0 2 283.309 0.098 20 30 CCEDLN C[C@]1(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)CCC(=O)N1 ZINC000345842960 137255121 /nfs/dbraw/zinc/25/51/21/137255121.db2.gz WPOCYIGQCPXODY-ZDUSSCGKSA-N 0 2 286.295 0.540 20 30 CCEDLN N#Cc1ncn(CCNC(=O)N=c2ccc(C3CC3)n[nH]2)n1 ZINC000349691983 137399855 /nfs/dbraw/zinc/39/98/55/137399855.db2.gz IQPRGHPASNKNER-UHFFFAOYSA-N 0 2 298.310 0.061 20 30 CCEDLN C[C@@H](C(=O)N=c1ccc(C2CC2)n[nH]1)n1cnc(C#N)n1 ZINC000542138794 290946739 /nfs/dbraw/zinc/94/67/39/290946739.db2.gz MAJAWMQIQPREGT-QMMMGPOBSA-N 0 2 283.295 0.439 20 30 CCEDLN N#Cc1cc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)ncn1 ZINC000557688882 291042807 /nfs/dbraw/zinc/04/28/07/291042807.db2.gz YVCPVPYSOZLDRT-MRVPVSSYSA-N 0 2 271.284 0.556 20 30 CCEDLN Cc1cc(C(=O)NCC2(C#N)CC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000619546292 366279021 /nfs/dbraw/zinc/27/90/21/366279021.db2.gz UKKBFDUWYMYEDM-UHFFFAOYSA-N 0 2 299.290 0.778 20 30 CCEDLN CC(=O)N1CCC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000355021130 356551989 /nfs/dbraw/zinc/55/19/89/356551989.db2.gz SBZJLYIQWNTDAQ-SECBINFHSA-N 0 2 286.295 0.350 20 30 CCEDLN CCN1CCO[C@@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)C1 ZINC000377137149 357542240 /nfs/dbraw/zinc/54/22/40/357542240.db2.gz XYDMDNOZLFXCEG-LLVKDONJSA-N 0 2 289.339 0.240 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3ccccn32)c1C#N ZINC000588715518 359332939 /nfs/dbraw/zinc/33/29/39/359332939.db2.gz OEVWCMCYBIYEFI-UHFFFAOYSA-N 0 2 266.264 0.912 20 30 CCEDLN COC(=O)C12CC(C(=O)N=c3[nH][nH]c(C)c3C#N)(C1)C2 ZINC000592948201 359992562 /nfs/dbraw/zinc/99/25/62/359992562.db2.gz VAUHKOMPYFBFPG-UHFFFAOYSA-N 0 2 274.280 0.294 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)c2cnn(C)c2)c1C#N ZINC000563991084 291262844 /nfs/dbraw/zinc/26/28/44/291262844.db2.gz JYAIABQVVWCGMG-ZETCQYMHSA-N 0 2 258.285 0.487 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@H](C#N)CC(C)C)s1 ZINC000612736702 364002831 /nfs/dbraw/zinc/00/28/31/364002831.db2.gz MEHHRQFRXPTXCB-QMMMGPOBSA-N 0 2 267.358 0.599 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)CC[C@H]2CCCCO2)c1=O ZINC000564962602 291327149 /nfs/dbraw/zinc/32/71/49/291327149.db2.gz GKPVVCJODJBMOS-GFCCVEGCSA-N 0 2 291.307 0.327 20 30 CCEDLN C=C(CC)CNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640327542 376322246 /nfs/dbraw/zinc/32/22/46/376322246.db2.gz OSLCIPJPDXBYIK-UHFFFAOYSA-N 0 2 263.301 0.346 20 30 CCEDLN C=CC(C)(C)CCNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640328991 376323939 /nfs/dbraw/zinc/32/39/39/376323939.db2.gz SZYFRMVBAQISFN-UHFFFAOYSA-N 0 2 291.355 0.982 20 30 CCEDLN C=CCCCCNC(=O)N1CC[N@@H+](C)C[C@H]1C[NH3+] ZINC000574666652 335038355 /nfs/dbraw/zinc/03/83/55/335038355.db2.gz VSBNFKQUNBPICT-GFCCVEGCSA-N 0 2 254.378 0.627 20 30 CCEDLN CCOC1CC(C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000287552733 196882501 /nfs/dbraw/zinc/88/25/01/196882501.db2.gz LXFHINSSGLHTAK-UHFFFAOYSA-N 0 2 259.269 0.907 20 30 CCEDLN C#CCONC(=O)CNC(=O)N1CCc2ccccc2C1 ZINC000291131839 388917433 /nfs/dbraw/zinc/91/74/33/388917433.db2.gz WNEGCXVFNANUOS-UHFFFAOYSA-N 0 2 287.319 0.435 20 30 CCEDLN C#CCONC(=O)CNC(=O)CC1CCCCC1 ZINC000291296547 388919950 /nfs/dbraw/zinc/91/99/50/388919950.db2.gz QEFHBZSCJSXVMW-UHFFFAOYSA-N 0 2 252.314 0.754 20 30 CCEDLN C=CCCOCCCCC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000342967972 389255794 /nfs/dbraw/zinc/25/57/94/389255794.db2.gz XIZRKNFGVBUOBO-UHFFFAOYSA-N 0 2 268.317 0.890 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2ccc(C#N)cc2)c1O ZINC000349267437 389409479 /nfs/dbraw/zinc/40/94/79/389409479.db2.gz OSYLUVUHGJKRCS-JTQLQIEISA-N 0 2 273.248 0.546 20 30 CCEDLN C=C(CC)CNC(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425721094 389655671 /nfs/dbraw/zinc/65/56/71/389655671.db2.gz ZHCGIRJJPGRGBG-UHFFFAOYSA-N 0 2 281.316 0.351 20 30 CCEDLN CCC(=O)N1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000448455843 389984727 /nfs/dbraw/zinc/98/47/27/389984727.db2.gz FZEMKVNKUIYTAA-MRVPVSSYSA-N 0 2 286.295 0.350 20 30 CCEDLN CC[C@H](CC#N)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000439539502 390023947 /nfs/dbraw/zinc/02/39/47/390023947.db2.gz DCZWIXJWGVDAIC-SECBINFHSA-N 0 2 292.343 0.202 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2c[nH]nc2-c2cnn(C)c2)c1C#N ZINC000357237044 144071650 /nfs/dbraw/zinc/07/16/50/144071650.db2.gz DISPGYJSGKVUTD-UHFFFAOYSA-N 0 2 296.294 0.388 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn(C(C)(C)C)nn2)c1C#N ZINC000357265739 144076098 /nfs/dbraw/zinc/07/60/98/144076098.db2.gz XHQJUPOPGVGKPZ-UHFFFAOYSA-N 0 2 273.300 0.611 20 30 CCEDLN CC(C)(C)C[N@H+](CCC#N)CC(=O)NCCC(=O)[O-] ZINC000736261541 581725553 /nfs/dbraw/zinc/72/55/53/581725553.db2.gz UBCPWFKMEXWKHH-UHFFFAOYSA-N 0 2 269.345 0.839 20 30 CCEDLN CC(C)(C)C[N@@H+](CCC#N)CC(=O)NCCC(=O)[O-] ZINC000736261541 581725557 /nfs/dbraw/zinc/72/55/57/581725557.db2.gz UBCPWFKMEXWKHH-UHFFFAOYSA-N 0 2 269.345 0.839 20 30 CCEDLN C[N@H+](CC(=O)[O-])CC(=O)Nc1sccc1C#N ZINC000035304643 172118824 /nfs/dbraw/zinc/11/88/24/172118824.db2.gz FJFMNAGKCRUBAX-UHFFFAOYSA-N 0 2 253.283 0.575 20 30 CCEDLN C[N@@H+](CC(=O)[O-])CC(=O)Nc1sccc1C#N ZINC000035304643 172118825 /nfs/dbraw/zinc/11/88/25/172118825.db2.gz FJFMNAGKCRUBAX-UHFFFAOYSA-N 0 2 253.283 0.575 20 30 CCEDLN N#CCCN(CCC#N)S(=O)(=O)NCC(F)(F)F ZINC000192021188 262197384 /nfs/dbraw/zinc/19/73/84/262197384.db2.gz HJZSJGFSOZSVDW-UHFFFAOYSA-N 0 2 284.263 0.512 20 30 CCEDLN N#CC1(NC(=O)CSc2n[nH]c(=O)[nH]2)CCCC1 ZINC000330728065 264036100 /nfs/dbraw/zinc/03/61/00/264036100.db2.gz GKMSSCIWFYDSJJ-UHFFFAOYSA-N 0 2 267.314 0.555 20 30 CCEDLN C=C[C@@H](CO)NC(=O)C1=NN(c2ccccc2)CC1=O ZINC000356847629 266188544 /nfs/dbraw/zinc/18/85/44/266188544.db2.gz KYJLBDRHFNTCFZ-JTQLQIEISA-N 0 2 273.292 0.855 20 30 CCEDLN O=C(NCC#CCO)c1cc(F)c(F)c(O)c1F ZINC000559245808 327149797 /nfs/dbraw/zinc/14/97/97/327149797.db2.gz NWKRQBOFBQGPSN-UHFFFAOYSA-N 0 2 259.183 0.535 20 30 CCEDLN C#CC(C)(C)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000490671308 332101623 /nfs/dbraw/zinc/10/16/23/332101623.db2.gz QRKZOUPSVVSGAI-UHFFFAOYSA-N 0 2 272.264 0.578 20 30 CCEDLN C#CCN(CC#CC)S(=O)(=O)NCC(F)(F)F ZINC000491624752 332249004 /nfs/dbraw/zinc/24/90/04/332249004.db2.gz KWTLJWNEECHZRW-UHFFFAOYSA-N 0 2 268.260 0.342 20 30 CCEDLN C#C[C@@H](CC)NC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000491682751 332285338 /nfs/dbraw/zinc/28/53/38/332285338.db2.gz UPXLVLMAIFRLAG-QMMMGPOBSA-N 0 2 294.380 0.724 20 30 CCEDLN C#C[C@@H](CC)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000491818431 332368648 /nfs/dbraw/zinc/36/86/48/332368648.db2.gz YTOUEJAGFVMHIQ-QMMMGPOBSA-N 0 2 272.264 0.578 20 30 CCEDLN N#Cc1ccc(NCC(=O)NOC[C@H]2CCOC2)nc1 ZINC000788569718 581116547 /nfs/dbraw/zinc/11/65/47/581116547.db2.gz JVNLKLGKEBECBE-NSHDSACASA-N 0 2 276.296 0.449 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000739416245 581549253 /nfs/dbraw/zinc/54/92/53/581549253.db2.gz YYDCPGGQMUIKDD-LLVKDONJSA-N 0 2 282.344 0.433 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000739416245 581549255 /nfs/dbraw/zinc/54/92/55/581549255.db2.gz YYDCPGGQMUIKDD-LLVKDONJSA-N 0 2 282.344 0.433 20 30 CCEDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)c1ncccc1C#N ZINC000739687437 581593124 /nfs/dbraw/zinc/59/31/24/581593124.db2.gz LFSKCOGSDBHDFS-UHFFFAOYSA-N 0 2 289.339 0.685 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H](NC(=O)[O-])C(C)C)CC1 ZINC000736080002 581687690 /nfs/dbraw/zinc/68/76/90/581687690.db2.gz QMXISPFMSUQBEA-NSHDSACASA-N 0 2 267.329 0.056 20 30 CCEDLN C=C(Cl)CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000736240804 581721203 /nfs/dbraw/zinc/72/12/03/581721203.db2.gz RSNIMFRJBFZPSE-UHFFFAOYSA-N 0 2 280.671 0.918 20 30 CCEDLN CCc1nn(C)cc1C=NNc1nnc(C)c(=O)[nH]1 ZINC000770597929 581755282 /nfs/dbraw/zinc/75/52/82/581755282.db2.gz SFTGLAYGRBVAFT-UHFFFAOYSA-N 0 2 261.289 0.628 20 30 CCEDLN Cc1nnc(S)n(N=Cc2c[nH]c3ncccc23)c1=O ZINC000741756193 581761653 /nfs/dbraw/zinc/76/16/53/581761653.db2.gz BCYJACICVJIUSA-UHFFFAOYSA-N 0 2 286.320 0.994 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[C@H]2SC(=N)NC2=O)cc1 ZINC000742525262 581784910 /nfs/dbraw/zinc/78/49/10/581784910.db2.gz YTPIXUHWRWATJI-SNVBAGLBSA-N 0 2 288.332 0.731 20 30 CCEDLN CC(=NOCC(N)=O)c1cc([N+](=O)[O-])ccc1O ZINC000771575602 581810093 /nfs/dbraw/zinc/81/00/93/581810093.db2.gz VKGBRAZZWHLUJD-UHFFFAOYSA-N 0 2 253.214 0.526 20 30 CCEDLN C=C(C)COCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000762555724 581951269 /nfs/dbraw/zinc/95/12/69/581951269.db2.gz VVUVAKPLOASJCL-MRVPVSSYSA-N 0 2 271.342 0.252 20 30 CCEDLN N#CCc1ccc(C(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000774992712 582007646 /nfs/dbraw/zinc/00/76/46/582007646.db2.gz UGSRDAJVTKGALS-UHFFFAOYSA-N 0 2 258.237 0.933 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H](CCC)NC(=O)[O-])CC1 ZINC000738459844 582053288 /nfs/dbraw/zinc/05/32/88/582053288.db2.gz GFOCJHLKAVNYBG-LLVKDONJSA-N 0 2 267.329 0.200 20 30 CCEDLN C=CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494770 582056177 /nfs/dbraw/zinc/05/61/77/582056177.db2.gz DTXNZJCFXQHCBA-AXFHLTTASA-N 0 2 269.345 0.750 20 30 CCEDLN C=CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738494770 582056179 /nfs/dbraw/zinc/05/61/79/582056179.db2.gz DTXNZJCFXQHCBA-AXFHLTTASA-N 0 2 269.345 0.750 20 30 CCEDLN Cc1nnc(NN=Cc2cc(O)ccc2[N+](=O)[O-])[nH]c1=O ZINC000751130603 582070622 /nfs/dbraw/zinc/07/06/22/582070622.db2.gz ZZNGYJNFHXBEMU-UHFFFAOYSA-N 0 2 290.239 0.945 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCCNc1cccc[nH+]1 ZINC000819841911 597631246 /nfs/dbraw/zinc/63/12/46/597631246.db2.gz GUMQUQQVBZCYKH-ZDUSSCGKSA-N 0 2 276.296 0.614 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000819810733 597646278 /nfs/dbraw/zinc/64/62/78/597646278.db2.gz FZUTYZYCIMSHKK-LBPRGKRZSA-N 0 2 262.269 0.271 20 30 CCEDLN COc1cc(C=NNc2ncn[nH]2)cc([N+](=O)[O-])c1O ZINC000807997951 617179549 /nfs/dbraw/zinc/17/95/49/617179549.db2.gz JNHBJHIPJLGWGB-UHFFFAOYSA-N 0 2 278.228 0.873 20 30 CCEDLN C#C[C@@H](C)NC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000923215598 613080521 /nfs/dbraw/zinc/08/05/21/613080521.db2.gz KPVJMNPKVYCXER-MRVPVSSYSA-N 0 2 263.301 0.421 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC[C@H]1CNC(=O)c1[nH]ncc1F ZINC000951976670 617293697 /nfs/dbraw/zinc/29/36/97/617293697.db2.gz UODSDHOIALOUSW-YUMQZZPRSA-N 0 2 279.275 0.039 20 30 CCEDLN C#CC[C@@H](NC(=O)Cc1cn2c([nH+]1)CCCC2)C(=O)[O-] ZINC000910046500 613040333 /nfs/dbraw/zinc/04/03/33/613040333.db2.gz RFFHZWMIUWJDRK-LLVKDONJSA-N 0 2 275.308 0.355 20 30 CCEDLN C#C[C@@H]1CCCCN1C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000890649782 613101420 /nfs/dbraw/zinc/10/14/20/613101420.db2.gz HMOKARVYWJONMW-SNVBAGLBSA-N 0 2 285.307 0.086 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000908752204 613355910 /nfs/dbraw/zinc/35/59/10/613355910.db2.gz CBBODMMZHBEFGY-SNVBAGLBSA-N 0 2 266.301 0.602 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910286006 613358937 /nfs/dbraw/zinc/35/89/37/613358937.db2.gz DUULVOUEDYRFIU-MNOVXSKESA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000906889554 613361549 /nfs/dbraw/zinc/36/15/49/613361549.db2.gz NANTWWGRJVWWBA-CBAPKCEASA-N 0 2 252.274 0.108 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000798038597 613361978 /nfs/dbraw/zinc/36/19/78/613361978.db2.gz HZZYGOANYXWFAU-QXEWZRGKSA-N 0 2 297.380 0.640 20 30 CCEDLN C=CC[C@@H]1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC000862543438 613408453 /nfs/dbraw/zinc/40/84/53/613408453.db2.gz HUIHJFKSWCWVSX-SNVBAGLBSA-N 0 2 287.323 0.496 20 30 CCEDLN C=C[C@H](C)NC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000823485069 613482519 /nfs/dbraw/zinc/48/25/19/613482519.db2.gz ACIGZHPRRFBGEI-JTQLQIEISA-N 0 2 269.345 0.751 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000833373871 613579553 /nfs/dbraw/zinc/57/95/53/613579553.db2.gz HHGGWCDULSTJQX-KOLCDFICSA-N 0 2 281.312 0.503 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000833373871 613579554 /nfs/dbraw/zinc/57/95/54/613579554.db2.gz HHGGWCDULSTJQX-KOLCDFICSA-N 0 2 281.312 0.503 20 30 CCEDLN C=CC[N@@H+](C/C=C(/C)C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000825682146 613641945 /nfs/dbraw/zinc/64/19/45/613641945.db2.gz PNERCWFRRHJYKJ-FGUAACIASA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C=C(/C)C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000825682146 613641946 /nfs/dbraw/zinc/64/19/46/613641946.db2.gz PNERCWFRRHJYKJ-FGUAACIASA-N 0 2 273.354 0.692 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000908913252 613642534 /nfs/dbraw/zinc/64/25/34/613642534.db2.gz FUXOKVRBJIFRRD-UHFFFAOYSA-N 0 2 299.371 0.379 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000908913252 613642537 /nfs/dbraw/zinc/64/25/37/613642537.db2.gz FUXOKVRBJIFRRD-UHFFFAOYSA-N 0 2 299.371 0.379 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825682428 613648408 /nfs/dbraw/zinc/64/84/08/613648408.db2.gz ZSSNUQYPSWOEFN-STQMWFEESA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825682428 613648410 /nfs/dbraw/zinc/64/84/10/613648410.db2.gz ZSSNUQYPSWOEFN-STQMWFEESA-N 0 2 296.367 0.751 20 30 CCEDLN CC/N=C1/S[C@H](CC(=O)NCCCO)C(=O)N1CC ZINC000840703437 614421344 /nfs/dbraw/zinc/42/13/44/614421344.db2.gz XGSAWKNPDAGUKG-TWLKNAOBSA-N 0 2 287.385 0.215 20 30 CCEDLN CN(C(=O)C[C@@H]1SC(=N)NC1=O)[C@H]1CCC[C@H]1C#N ZINC000870675041 615821865 /nfs/dbraw/zinc/82/18/65/615821865.db2.gz VQQNBHPDGYBHRI-CIUDSAMLSA-N 0 2 280.353 0.694 20 30 CCEDLN C#CC[N@H+]1CCCC[C@@H]1CNC(=O)[C@H]1CCC[NH+]1C ZINC001024365535 623300258 /nfs/dbraw/zinc/30/02/58/623300258.db2.gz CEDZGAUZRUAFBO-ZIAGYGMSSA-N 0 2 263.385 0.685 20 30 CCEDLN O=[N+]([O-])c1ccc(O)c(C=NN2CCOCC2)c1 ZINC000254704153 631566566 /nfs/dbraw/zinc/56/65/66/631566566.db2.gz BEDZXANQXLWQBM-UHFFFAOYSA-N 0 2 251.242 0.967 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@H](NC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001010633688 650247851 /nfs/dbraw/zinc/24/78/51/650247851.db2.gz BESZGJBIRHNSCF-VIFPVBQESA-N 0 2 284.747 0.980 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@H](NC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001010633688 650247852 /nfs/dbraw/zinc/24/78/52/650247852.db2.gz BESZGJBIRHNSCF-VIFPVBQESA-N 0 2 284.747 0.980 20 30 CCEDLN C=CC[N@H+]1CC=C(CNC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC001000587876 639129615 /nfs/dbraw/zinc/12/96/15/639129615.db2.gz MOBVDLUDDOPGFP-UHFFFAOYSA-N 0 2 276.340 0.972 20 30 CCEDLN C=CC[N@@H+]1CC=C(CNC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC001000587876 639129619 /nfs/dbraw/zinc/12/96/19/639129619.db2.gz MOBVDLUDDOPGFP-UHFFFAOYSA-N 0 2 276.340 0.972 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)c1cc(F)c(O)c(F)c1 ZINC000820471057 641508476 /nfs/dbraw/zinc/50/84/76/641508476.db2.gz LYZWDGGYKCGTPN-VIFPVBQESA-N 0 2 286.234 0.780 20 30 CCEDLN C[C@@H]1C(=O)N(N=Cc2ccc([N+](=O)[O-])c(O)c2)C(=O)N1C ZINC000857216997 644483048 /nfs/dbraw/zinc/48/30/48/644483048.db2.gz IGDDINNOMJDCCK-SSDOTTSWSA-N 0 2 292.251 0.917 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@H]2CC(=O)N(C3CC3)C2)c1 ZINC000870693942 646018708 /nfs/dbraw/zinc/01/87/08/646018708.db2.gz ZKXUNUUQSRQLJU-NSHDSACASA-N 0 2 285.303 0.979 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2C[C@H]2C2CCC2)c(C#N)c1=O ZINC001120857368 798950280 /nfs/dbraw/zinc/95/02/80/798950280.db2.gz CFUNGTHCKLJRSN-WCBMZHEXSA-N 0 2 260.297 0.546 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C1CCOCC1 ZINC001122714717 799288555 /nfs/dbraw/zinc/28/85/55/799288555.db2.gz NZBXOMRVNNMICT-JTQLQIEISA-N 0 2 261.281 0.738 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@H]1CCOC1 ZINC001122715116 799289083 /nfs/dbraw/zinc/28/90/83/799289083.db2.gz XNACCUFKXJPVHS-NXEZZACHSA-N 0 2 261.281 0.738 20 30 CCEDLN Cn1cc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cn1 ZINC001122728398 799290776 /nfs/dbraw/zinc/29/07/76/799290776.db2.gz RCXIUNNTINYYBN-TUAOUCFPSA-N 0 2 297.318 0.849 20 30 CCEDLN CN(CC#N)C[C@H](O)CN(C)C(=O)C(F)C(F)(F)F ZINC001278859740 808348380 /nfs/dbraw/zinc/34/83/80/808348380.db2.gz HFJUVSLVDOJHDS-JGVFFNPUSA-N 0 2 285.241 0.161 20 30 CCEDLN CN(CC#N)C[C@H](O)CN(C)C(=O)[C@@H](F)C(F)(F)F ZINC001278859740 808348386 /nfs/dbraw/zinc/34/83/86/808348386.db2.gz HFJUVSLVDOJHDS-JGVFFNPUSA-N 0 2 285.241 0.161 20 30 CCEDLN C=CC(C)(C)C(=O)N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001208309779 803504581 /nfs/dbraw/zinc/50/45/81/803504581.db2.gz WTUKBXWDACUBMK-NXEZZACHSA-N 0 2 293.371 0.659 20 30 CCEDLN C=CC(C)(C)C(=O)N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001208309779 803504586 /nfs/dbraw/zinc/50/45/86/803504586.db2.gz WTUKBXWDACUBMK-NXEZZACHSA-N 0 2 293.371 0.659 20 30 CCEDLN N#CCNC[C@@H](NC(=O)C(F)C(F)(F)F)C1CC1 ZINC001276590597 803548317 /nfs/dbraw/zinc/54/83/17/803548317.db2.gz YRIWLCMZXMXJMY-SFYZADRCSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNC[C@@H](NC(=O)[C@H](F)C(F)(F)F)C1CC1 ZINC001276590597 803548321 /nfs/dbraw/zinc/54/83/21/803548321.db2.gz YRIWLCMZXMXJMY-SFYZADRCSA-N 0 2 267.226 0.895 20 30 CCEDLN Cc1cc(=O)[nH]c(OC[C@H]2OCCN(C)C2=O)c1C#N ZINC001226222777 805207584 /nfs/dbraw/zinc/20/75/84/805207584.db2.gz HDTFTZMLAAOHBF-SNVBAGLBSA-N 0 2 277.280 0.203 20 30 CCEDLN CC[C@H](C#CC(=O)OC)Oc1nc(C)[nH]c(=O)c1F ZINC001226422839 805228250 /nfs/dbraw/zinc/22/82/50/805228250.db2.gz ACAGVTCVPVYOHK-MRVPVSSYSA-N 0 2 268.244 0.964 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cccc(F)c1 ZINC001255683048 808423699 /nfs/dbraw/zinc/42/36/99/808423699.db2.gz HEPUVQCXYPWJEY-SNVBAGLBSA-N 0 2 286.284 0.559 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1ccc(C#N)nc1C ZINC001259018768 808719597 /nfs/dbraw/zinc/71/95/97/808719597.db2.gz GUOUHNUVNCETTH-UHFFFAOYSA-N 0 2 269.282 0.176 20 30 CCEDLN CC[C@@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001262678721 809392562 /nfs/dbraw/zinc/39/25/62/809392562.db2.gz LCCYWXWMAUXECU-SECBINFHSA-N 0 2 262.313 0.572 20 30 CCEDLN C[C@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@@H]1F ZINC001262690159 809396536 /nfs/dbraw/zinc/39/65/36/809396536.db2.gz UBZZEUNMVDESDO-CBAPKCEASA-N 0 2 266.276 0.130 20 30 CCEDLN C=C[C@@H]1OCCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262697948 809398522 /nfs/dbraw/zinc/39/85/22/809398522.db2.gz DXZOVHOZXFVRNT-ZJUUUORDSA-N 0 2 276.296 0.091 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCCC(=O)N1C ZINC001263413616 809517360 /nfs/dbraw/zinc/51/73/60/809517360.db2.gz DHYKPNJQRBTMSX-NXEZZACHSA-N 0 2 288.307 0.323 20 30 CCEDLN C=CC(C)(C)CC(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267723515 811688517 /nfs/dbraw/zinc/68/85/17/811688517.db2.gz CROQEQKXUJBQCK-JTQLQIEISA-N 0 2 293.371 0.803 20 30 CCEDLN C=C(C)CN1CC[C@]2(CC[N@H+](Cc3cnn[nH]3)C2)C1=O ZINC001272570485 816589829 /nfs/dbraw/zinc/58/98/29/816589829.db2.gz UMODTKGJLUXYHD-AWEZNQCLSA-N 0 2 275.356 0.805 20 30 CCEDLN C=C(C)CN1CC[C@]2(CC[N@@H+](Cc3cnn[nH]3)C2)C1=O ZINC001272570485 816589834 /nfs/dbraw/zinc/58/98/34/816589834.db2.gz UMODTKGJLUXYHD-AWEZNQCLSA-N 0 2 275.356 0.805 20 30 CCEDLN C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)C[NH+]2CCC(C)CC2)C1 ZINC001080659567 820610166 /nfs/dbraw/zinc/61/01/66/820610166.db2.gz QUKWSLJRABEDBG-HUUCEWRRSA-N 0 2 277.412 0.788 20 30 CCEDLN C=C(C)C[N@@H+]1C[C@@H](NC(=O)[C@@H]2CCC[NH+]2C)[C@H](OC)C1 ZINC001081437721 820773252 /nfs/dbraw/zinc/77/32/52/820773252.db2.gz DYZCGPMRSITXLN-HZSPNIEDSA-N 0 2 281.400 0.472 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nc2c(cc1C#N)COCC2 ZINC001159327053 839132535 /nfs/dbraw/zinc/13/25/35/839132535.db2.gz VWXSPVHIIKRHCI-LBPRGKRZSA-N 0 2 286.291 0.893 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccsc1 ZINC001185405430 844414177 /nfs/dbraw/zinc/41/41/77/844414177.db2.gz FNRFHHHQEWJOJS-MRVPVSSYSA-N 0 2 274.323 0.482 20 30 CCEDLN N#Cc1nccc(NCCNC(=O)C(F)C(F)(F)F)n1 ZINC001094182832 841554228 /nfs/dbraw/zinc/55/42/28/841554228.db2.gz PNDMGHXOWDLXMU-QMMMGPOBSA-N 0 2 291.208 0.199 20 30 CCEDLN N#Cc1nccc(NCCNC(=O)[C@H](F)C(F)(F)F)n1 ZINC001094182832 841554233 /nfs/dbraw/zinc/55/42/33/841554233.db2.gz PNDMGHXOWDLXMU-QMMMGPOBSA-N 0 2 291.208 0.199 20 30 CCEDLN N#CCS(=O)(=O)Nc1ccc(C(N)=O)c(F)c1 ZINC001192987734 845946863 /nfs/dbraw/zinc/94/68/63/845946863.db2.gz CHUUXPGNXJTDRG-UHFFFAOYSA-N 0 2 257.246 0.190 20 30 CCEDLN C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCCC[NH+]2C)C1 ZINC001047431240 851760899 /nfs/dbraw/zinc/76/08/99/851760899.db2.gz PTLQPPJABIZNTK-RDBSUJKOSA-N 0 2 281.400 0.160 20 30 CCEDLN CC#CCN1CCOC[C@@H]1CNC(=O)C(F)C(F)(F)F ZINC001484593497 896491040 /nfs/dbraw/zinc/49/10/40/896491040.db2.gz NPRCDKUKBDANPW-VHSXEESVSA-N 0 2 296.264 0.727 20 30 CCEDLN CC#CCN1CCOC[C@@H]1CNC(=O)[C@@H](F)C(F)(F)F ZINC001484593497 896491046 /nfs/dbraw/zinc/49/10/46/896491046.db2.gz NPRCDKUKBDANPW-VHSXEESVSA-N 0 2 296.264 0.727 20 30 CCEDLN C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCc2n[nH]cc21 ZINC001032404565 897465368 /nfs/dbraw/zinc/46/53/68/897465368.db2.gz NAWQDYUZFQZXBG-AVGNSLFASA-N 0 2 284.363 0.748 20 30 CCEDLN C#CCCCCC(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492231002 907786968 /nfs/dbraw/zinc/78/69/68/907786968.db2.gz LHSGYNYPOHWCFS-UHFFFAOYSA-N 0 2 279.344 0.252 20 30 CCEDLN C#CCCCCC(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492231002 907786972 /nfs/dbraw/zinc/78/69/72/907786972.db2.gz LHSGYNYPOHWCFS-UHFFFAOYSA-N 0 2 279.344 0.252 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001387806465 909269679 /nfs/dbraw/zinc/26/96/79/909269679.db2.gz PMCTXKFMJQUGDK-FSPLSTOPSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1CN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001387806465 909269691 /nfs/dbraw/zinc/26/96/91/909269691.db2.gz PMCTXKFMJQUGDK-FSPLSTOPSA-N 0 2 281.209 0.373 20 30 CCEDLN C#CC[C@@H](NC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625712 918325659 /nfs/dbraw/zinc/32/56/59/918325659.db2.gz YXRIIBOCLKFJAL-BXKDBHETSA-N 0 2 290.323 0.383 20 30 CCEDLN C#CC[C@@H](NC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625712 918325668 /nfs/dbraw/zinc/32/56/68/918325668.db2.gz YXRIIBOCLKFJAL-BXKDBHETSA-N 0 2 290.323 0.383 20 30 CCEDLN C[C@H]1C[C@H](C)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336433828 920772961 /nfs/dbraw/zinc/77/29/61/920772961.db2.gz WNZROIWZXRVWGC-IUCAKERBSA-N 0 2 262.313 0.428 20 30 CCEDLN C=CCC[C@@H]1CCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348389236 924673003 /nfs/dbraw/zinc/67/30/03/924673003.db2.gz YEXBYHSSJBTPBJ-SNVBAGLBSA-N 0 2 274.324 0.880 20 30 CCEDLN CN(Cc1ccco1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354058853 925999344 /nfs/dbraw/zinc/99/93/44/925999344.db2.gz GESDVWWJZLJMMO-UHFFFAOYSA-N 0 2 260.253 0.175 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001416119743 926316521 /nfs/dbraw/zinc/31/65/21/926316521.db2.gz JJMXJLNXAPENHI-SVRRBLITSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@H](C#N)C(=O)NCC1CN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001416119743 926316527 /nfs/dbraw/zinc/31/65/27/926316527.db2.gz JJMXJLNXAPENHI-SVRRBLITSA-N 0 2 295.236 0.621 20 30 CCEDLN CC[C@H](C#N)C(=O)N(C)CCc1nc(O)c(C)c(=O)[nH]1 ZINC001363627805 929428184 /nfs/dbraw/zinc/42/81/84/929428184.db2.gz SOCOYUIGSVIXJX-SECBINFHSA-N 0 2 278.312 0.747 20 30 CCEDLN C[C@H](NC(=O)c1ccc(C#N)n1C)c1nn(C)cc1O ZINC001363657730 929459630 /nfs/dbraw/zinc/45/96/30/929459630.db2.gz CDLQGTCPJJMWHL-QMMMGPOBSA-N 0 2 273.296 0.827 20 30 CCEDLN C[C@@H](C#N)C(=O)N(C)C1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001376011607 931020927 /nfs/dbraw/zinc/02/09/27/931020927.db2.gz LNWNHJVZUGTERS-VIFPVBQESA-N 0 2 292.343 0.093 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCN(C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC001573338434 962873755 /nfs/dbraw/zinc/87/37/55/962873755.db2.gz AWMGDPRSFPJLTB-UWVGGRQHSA-N 0 2 274.748 0.850 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCN(C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC001573338434 962873762 /nfs/dbraw/zinc/87/37/62/962873762.db2.gz AWMGDPRSFPJLTB-UWVGGRQHSA-N 0 2 274.748 0.850 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1C[C@H](OC)C[C@]1(C)C(=O)[O-] ZINC001596299372 983723290 /nfs/dbraw/zinc/72/32/90/983723290.db2.gz DWQIBUAAPCSIFY-BXUZGUMPSA-N 0 2 297.355 0.313 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1C[C@H](OC)C[C@]1(C)C(=O)[O-] ZINC001596299372 983723292 /nfs/dbraw/zinc/72/32/92/983723292.db2.gz DWQIBUAAPCSIFY-BXUZGUMPSA-N 0 2 297.355 0.313 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N[C@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588808902 984263520 /nfs/dbraw/zinc/26/35/20/984263520.db2.gz PLHZHJGHRHCUHO-WDEREUQCSA-N 0 2 281.312 0.434 20 30 CCEDLN CN(C)c1cc(N2CCC(C#N)(C(=O)[O-])CC2)nc[nH+]1 ZINC001598307452 991272537 /nfs/dbraw/zinc/27/25/37/991272537.db2.gz USDNZYLZYIWQTE-UHFFFAOYSA-N 0 2 275.312 0.737 20 30 CCEDLN CN(C)c1cc(N2CCC(C#N)(C(=O)[O-])CC2)[nH+]cn1 ZINC001598307452 991272541 /nfs/dbraw/zinc/27/25/41/991272541.db2.gz USDNZYLZYIWQTE-UHFFFAOYSA-N 0 2 275.312 0.737 20 30 CCEDLN C[C@@H](C(=O)N=c1[nH][nH]cc1C#N)N1[C@H](C)CC[C@@H]1C ZINC000601641060 362337179 /nfs/dbraw/zinc/33/71/79/362337179.db2.gz NBVAIVGRHLRAGH-AEJSXWLSSA-N 0 2 261.329 0.903 20 30 CCEDLN C[C@H]1CCn2ncc(C(=O)N=c3[nH][nH]cc3C#N)c2C1 ZINC000601635806 362334147 /nfs/dbraw/zinc/33/41/47/362334147.db2.gz CDRKSIFGDVFCRT-QMMMGPOBSA-N 0 2 270.296 0.734 20 30 CCEDLN C[C@@H]1CCn2cc(C(=O)N=c3[nH][nH]cc3C#N)nc2C1 ZINC000601637445 362334283 /nfs/dbraw/zinc/33/42/83/362334283.db2.gz VMPQYTXAAVEFNQ-MRVPVSSYSA-N 0 2 270.296 0.734 20 30 CCEDLN Cn1cc2c(n1)CCC[C@@H]2C(=O)N=c1[nH][nH]cc1C#N ZINC000601639607 362335473 /nfs/dbraw/zinc/33/54/73/362335473.db2.gz PLDPENFHYZBUCH-VIFPVBQESA-N 0 2 270.296 0.495 20 30 CCEDLN CCc1nnc(NCCc2nc(N)no2)c(C#N)c1CC ZINC000343885179 137163596 /nfs/dbraw/zinc/16/35/96/137163596.db2.gz RCUNXZCUXQGARE-UHFFFAOYSA-N 0 2 287.327 0.923 20 30 CCEDLN CCOCCO[C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000057307938 348607407 /nfs/dbraw/zinc/60/74/07/348607407.db2.gz XAWGGNKBSNKHJM-MRVPVSSYSA-N 0 2 277.284 0.533 20 30 CCEDLN N#Cc1nc(NC(=O)c2cnn3c2CCCC3)[nH]c1C#N ZINC000128442296 350192761 /nfs/dbraw/zinc/19/27/61/350192761.db2.gz DHUHSKOFQDYHKZ-UHFFFAOYSA-N 0 2 281.279 0.938 20 30 CCEDLN C[C@@H](CS(C)(=O)=O)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000359713953 356876574 /nfs/dbraw/zinc/87/65/74/356876574.db2.gz FPKZYYAHFYPVQA-ZETCQYMHSA-N 0 2 296.352 0.200 20 30 CCEDLN CO[C@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)C1CC1 ZINC000359715843 356877563 /nfs/dbraw/zinc/87/75/63/356877563.db2.gz JJNJMMWBSHSJBI-NSHDSACASA-N 0 2 260.297 0.944 20 30 CCEDLN N#Cc1cccc(CC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000610528322 363573903 /nfs/dbraw/zinc/57/39/03/363573903.db2.gz LCHITTMTYFFLBP-UHFFFAOYSA-N 0 2 257.253 0.241 20 30 CCEDLN C[C@H](Oc1ccc(C#N)cc1)C(=O)N=c1[nH][nH]cc1C#N ZINC000610620447 363587487 /nfs/dbraw/zinc/58/74/87/363587487.db2.gz FAGJHLUVPXRDBZ-VIFPVBQESA-N 0 2 281.275 0.981 20 30 CCEDLN N#CC1CN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C1 ZINC000590490060 359477772 /nfs/dbraw/zinc/47/77/72/359477772.db2.gz AKDIMZHXOVJJEB-UHFFFAOYSA-N 0 2 271.236 0.032 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CCOCC(F)(F)C(F)F)c1=O ZINC000592354417 359823416 /nfs/dbraw/zinc/82/34/16/359823416.db2.gz UZMGYKBPVQKWNL-UHFFFAOYSA-N 0 2 295.192 0.325 20 30 CCEDLN N#CC1(CC(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)CC1 ZINC000592795865 359938876 /nfs/dbraw/zinc/93/88/76/359938876.db2.gz JSDSLXOMGCRUPU-UHFFFAOYSA-N 0 2 275.312 0.910 20 30 CCEDLN C[C@@H](CC#N)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000597624450 361167280 /nfs/dbraw/zinc/16/72/80/361167280.db2.gz AADZOFDNJFZQSB-DTWKUNHWSA-N 0 2 263.301 0.766 20 30 CCEDLN C[C@H](C#N)N(C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000598130229 361339672 /nfs/dbraw/zinc/33/96/72/361339672.db2.gz ASRIWYJEPKGGGX-SSDOTTSWSA-N 0 2 299.290 0.953 20 30 CCEDLN CC(C)(C)n1nnc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000598660746 361475390 /nfs/dbraw/zinc/47/53/90/361475390.db2.gz CVMIMWJLXZYZEW-UHFFFAOYSA-N 0 2 285.271 0.147 20 30 CCEDLN N#Cc1cncnc1N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000564890033 291311035 /nfs/dbraw/zinc/31/10/35/291311035.db2.gz MSOACVPWZDZSGY-MRVPVSSYSA-N 0 2 271.284 0.556 20 30 CCEDLN Cc1cc(C[C@@H](C)NC(=O)N=c2[nH]n(C)cc2C#N)n[nH]1 ZINC000614182065 364523728 /nfs/dbraw/zinc/52/37/28/364523728.db2.gz BHKHWNCLMRZUBR-MRVPVSSYSA-N 0 2 287.327 0.498 20 30 CCEDLN Cc1cc(C[C@H](C)NC(=O)N=c2[nH]n(C)cc2C#N)n[nH]1 ZINC000614182066 364524256 /nfs/dbraw/zinc/52/42/56/364524256.db2.gz BHKHWNCLMRZUBR-QMMMGPOBSA-N 0 2 287.327 0.498 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000630188048 369997147 /nfs/dbraw/zinc/99/71/47/369997147.db2.gz UJGGTSDMXZBVAB-GXSJLCMTSA-N 0 2 281.312 0.360 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000630188048 369997151 /nfs/dbraw/zinc/99/71/51/369997151.db2.gz UJGGTSDMXZBVAB-GXSJLCMTSA-N 0 2 281.312 0.360 20 30 CCEDLN CC(C)(C)c1nc(=NC(=O)NCC#CCO)s[nH]1 ZINC000639637325 375879158 /nfs/dbraw/zinc/87/91/58/375879158.db2.gz CSMVWUXNLAXYOJ-UHFFFAOYSA-N 0 2 268.342 0.375 20 30 CCEDLN C=CC(C)(C)CNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640328109 376324173 /nfs/dbraw/zinc/32/41/73/376324173.db2.gz WNSUBXKKHQSVLF-UHFFFAOYSA-N 0 2 277.328 0.592 20 30 CCEDLN COCCS(=O)(=O)Nc1cnc(Cl)cc1C#N ZINC000281064473 195089101 /nfs/dbraw/zinc/08/91/01/195089101.db2.gz ZHOKKEGLCBXLKB-UHFFFAOYSA-N 0 2 275.717 0.995 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N1CCO[C@@H](C#N)C1)c2=O ZINC000355577363 389096718 /nfs/dbraw/zinc/09/67/18/389096718.db2.gz RBWAGYBJHRGXPP-QMMMGPOBSA-N 0 2 287.279 0.038 20 30 CCEDLN C[C@]1(O)CCN(C([O-])=[NH+][C@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000329641305 389181145 /nfs/dbraw/zinc/18/11/45/389181145.db2.gz XQWWNLBOUKBMOP-ZANVPECISA-N 0 2 264.329 0.638 20 30 CCEDLN C[C@]1(O)CCN(C([O-])=[NH+][C@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000329641305 389181148 /nfs/dbraw/zinc/18/11/48/389181148.db2.gz XQWWNLBOUKBMOP-ZANVPECISA-N 0 2 264.329 0.638 20 30 CCEDLN C[C@@H](CC#N)N(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000349363888 389413249 /nfs/dbraw/zinc/41/32/49/389413249.db2.gz IBMQHDNBNMBHMH-ZETCQYMHSA-N 0 2 287.279 0.810 20 30 CCEDLN CCc1nc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)co1 ZINC000162037346 389413356 /nfs/dbraw/zinc/41/33/56/389413356.db2.gz QFXOYDUXNDMJQP-UHFFFAOYSA-N 0 2 256.225 0.956 20 30 CCEDLN C=CC[C@H](CO)NC(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000349832686 389442472 /nfs/dbraw/zinc/44/24/72/389442472.db2.gz MCXHKYAGTUFPIM-SNVBAGLBSA-N 0 2 262.313 0.834 20 30 CCEDLN C[C@@H](C#N)CNC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000531119682 390877944 /nfs/dbraw/zinc/87/79/44/390877944.db2.gz ORFFKQCHWNOLMX-QMMMGPOBSA-N 0 2 272.264 0.919 20 30 CCEDLN N#Cc1ccccc1N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000092618390 135076733 /nfs/dbraw/zinc/07/67/33/135076733.db2.gz PWMIDGSZDZWCRW-UHFFFAOYSA-N 0 2 284.323 0.292 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn3ccccc23)c1C#N ZINC000357159498 144065724 /nfs/dbraw/zinc/06/57/24/144065724.db2.gz BKNMDCGLQJFVMW-UHFFFAOYSA-N 0 2 266.264 0.912 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2c[nH]cc2-c2cnn(C)c2)c1C#N ZINC000357234750 144071792 /nfs/dbraw/zinc/07/17/92/144071792.db2.gz BDOZXFHQZORWMM-UHFFFAOYSA-N 0 2 295.306 0.993 20 30 CCEDLN C=C[C@@](C)(CCOC)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650818365 397767327 /nfs/dbraw/zinc/76/73/27/397767327.db2.gz HYIRHBMEIFVOEX-AWEZNQCLSA-N 0 2 292.339 0.425 20 30 CCEDLN CCc1onc(C)c1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330008252 228014694 /nfs/dbraw/zinc/01/46/94/228014694.db2.gz GNFMUKDETXIZJM-UHFFFAOYSA-N 0 2 251.246 0.874 20 30 CCEDLN C[C@H](CC#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000119190203 267305764 /nfs/dbraw/zinc/30/57/64/267305764.db2.gz FQMKKVHKSQQLIC-SSDOTTSWSA-N 0 2 259.269 0.706 20 30 CCEDLN C[C@H](CC#N)[N@H+](C)CCN1CCN(C(=O)[O-])CC1 ZINC000738892874 581941619 /nfs/dbraw/zinc/94/16/19/581941619.db2.gz KVHREGHNWSUUNI-LLVKDONJSA-N 0 2 254.334 0.516 20 30 CCEDLN C[C@H](CC#N)[N@@H+](C)CCN1CCN(C(=O)[O-])CC1 ZINC000738892874 581941620 /nfs/dbraw/zinc/94/16/20/581941620.db2.gz KVHREGHNWSUUNI-LLVKDONJSA-N 0 2 254.334 0.516 20 30 CCEDLN C[C@H](CC#N)N(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738892874 581941616 /nfs/dbraw/zinc/94/16/16/581941616.db2.gz KVHREGHNWSUUNI-LLVKDONJSA-N 0 2 254.334 0.516 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000564657671 327209618 /nfs/dbraw/zinc/20/96/18/327209618.db2.gz ACAVTXJIOSDMKF-MNOVXSKESA-N 0 2 292.339 0.807 20 30 CCEDLN C=CCCOCCNC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000456012940 331182455 /nfs/dbraw/zinc/18/24/55/331182455.db2.gz MNGZKXGLSDZIBX-UHFFFAOYSA-N 0 2 279.344 0.751 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2CCC[C@@H](C)CC2)CC1 ZINC000490761210 332113271 /nfs/dbraw/zinc/11/32/71/332113271.db2.gz SIYANZXYVUGYMX-OAHLLOKOSA-N 0 2 277.412 0.886 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@H](C)CCO)cc1C#N ZINC000340027088 526215128 /nfs/dbraw/zinc/21/51/28/526215128.db2.gz LSASUMKCBBSADX-SSDOTTSWSA-N 0 2 281.337 0.881 20 30 CCEDLN COc1cnc(NS(=O)(=O)c2cncc(C#N)c2)nc1 ZINC000357391974 537126399 /nfs/dbraw/zinc/12/63/99/537126399.db2.gz QYFZRUBORJRCGU-UHFFFAOYSA-N 0 2 291.292 0.553 20 30 CCEDLN C[C@H]1C[NH+]=C(NN=Cc2n[nH]c3cc(C(=O)[O-])ccc23)N1 ZINC000779791220 581205205 /nfs/dbraw/zinc/20/52/05/581205205.db2.gz HZVPUJSNDQXTNB-ZETCQYMHSA-N 0 2 286.295 0.532 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H]2CCCCN2C(=O)[O-])CC1 ZINC000738462068 581333904 /nfs/dbraw/zinc/33/39/04/581333904.db2.gz WEUPFDBRAVKWJM-GFCCVEGCSA-N 0 2 279.340 0.296 20 30 CCEDLN Cc1ccc(O)c(C=NNc2nnc(C)c(=O)[nH]2)n1 ZINC000728780193 581370263 /nfs/dbraw/zinc/37/02/63/581370263.db2.gz XNVIHCSWLVVHGE-UHFFFAOYSA-N 0 2 260.257 0.741 20 30 CCEDLN C[C@]1(C#N)CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000753156847 581529769 /nfs/dbraw/zinc/52/97/69/581529769.db2.gz SSXJPCQWOIZGGR-QPUJVOFHSA-N 0 2 280.353 0.695 20 30 CCEDLN C=C(Cl)CN(CC[NH+]1CCOCC1)CC(=O)[O-] ZINC000736094570 581702261 /nfs/dbraw/zinc/70/22/61/581702261.db2.gz NCYUIDNKDYCFBX-UHFFFAOYSA-N 0 2 262.737 0.458 20 30 CCEDLN Cc1nnc(NN=Cc2cn3cccnc3n2)[nH]c1=O ZINC000757559714 581703333 /nfs/dbraw/zinc/70/33/33/581703333.db2.gz HKXBUAXTFBBVSX-UHFFFAOYSA-N 0 2 270.256 0.374 20 30 CCEDLN CC/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC000730815864 581737786 /nfs/dbraw/zinc/73/77/86/581737786.db2.gz LOPCHQWBZFHKKS-SSDOTTSWSA-N 0 2 279.325 0.413 20 30 CCEDLN CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cnccn2)S1 ZINC000730815864 581737790 /nfs/dbraw/zinc/73/77/90/581737790.db2.gz LOPCHQWBZFHKKS-SSDOTTSWSA-N 0 2 279.325 0.413 20 30 CCEDLN C=CC/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC000730816359 581738125 /nfs/dbraw/zinc/73/81/25/581738125.db2.gz RVVKWQIOCHDUKC-QMMMGPOBSA-N 0 2 291.336 0.579 20 30 CCEDLN C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2cnccn2)S1 ZINC000730816359 581738127 /nfs/dbraw/zinc/73/81/27/581738127.db2.gz RVVKWQIOCHDUKC-QMMMGPOBSA-N 0 2 291.336 0.579 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@@H]1CCCO1 ZINC000770730032 581764932 /nfs/dbraw/zinc/76/49/32/581764932.db2.gz HQIWGFRMONNDDI-UWVGGRQHSA-N 0 2 261.281 0.881 20 30 CCEDLN Cn1nnnc1CC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000771519460 581806128 /nfs/dbraw/zinc/80/61/28/581806128.db2.gz FMDHSFFCOHFMNN-KPKJPENVSA-N 0 2 276.256 0.486 20 30 CCEDLN Cc1cc(O)c(C(=O)C=Cc2ccn(C)n2)c(=O)o1 ZINC000773145194 581878623 /nfs/dbraw/zinc/87/86/23/581878623.db2.gz QBFKIDHLEGKMGM-AAOUONPWSA-N 0 2 260.249 0.648 20 30 CCEDLN C#CCOCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000756581534 581933138 /nfs/dbraw/zinc/93/31/38/581933138.db2.gz VCWOGOAJJCUZNH-JTQLQIEISA-N 0 2 259.265 0.352 20 30 CCEDLN C=CCOc1cccnc1C(=O)NN1CC(=O)N(C)C1=O ZINC000776247791 582065011 /nfs/dbraw/zinc/06/50/11/582065011.db2.gz ZQOXBVYCAFXUSV-UHFFFAOYSA-N 0 2 290.279 0.185 20 30 CCEDLN Cc1oc(C[N@H+](C)CC(=O)NCC#N)cc1C(=O)[O-] ZINC000738966426 582094511 /nfs/dbraw/zinc/09/45/11/582094511.db2.gz DBYAMZRBQFMKBC-UHFFFAOYSA-N 0 2 265.269 0.358 20 30 CCEDLN Cc1oc(C[N@@H+](C)CC(=O)NCC#N)cc1C(=O)[O-] ZINC000738966426 582094513 /nfs/dbraw/zinc/09/45/13/582094513.db2.gz DBYAMZRBQFMKBC-UHFFFAOYSA-N 0 2 265.269 0.358 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000739088285 582102077 /nfs/dbraw/zinc/10/20/77/582102077.db2.gz UIVFVFUHUPSHRT-UHFFFAOYSA-N 0 2 285.263 0.318 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000817772226 597472388 /nfs/dbraw/zinc/47/23/88/597472388.db2.gz MOVMAKQYDJDCQX-QPUJVOFHSA-N 0 2 253.302 0.200 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000817772226 597472390 /nfs/dbraw/zinc/47/23/90/597472390.db2.gz MOVMAKQYDJDCQX-QPUJVOFHSA-N 0 2 253.302 0.200 20 30 CCEDLN C#CC1(O)CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000899119410 612951256 /nfs/dbraw/zinc/95/12/56/612951256.db2.gz CXCQQZZMGLIEOZ-SSDOTTSWSA-N 0 2 253.195 0.874 20 30 CCEDLN C#CC1(O)CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000899119410 612951257 /nfs/dbraw/zinc/95/12/57/612951257.db2.gz CXCQQZZMGLIEOZ-SSDOTTSWSA-N 0 2 253.195 0.874 20 30 CCEDLN CC(C)(C#N)CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000087592875 605189404 /nfs/dbraw/zinc/18/94/04/605189404.db2.gz LOMWCVWDRDXKMY-SECBINFHSA-N 0 2 253.302 0.201 20 30 CCEDLN CC(C)(C#N)CC[N@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000087592875 605189407 /nfs/dbraw/zinc/18/94/07/605189407.db2.gz LOMWCVWDRDXKMY-SECBINFHSA-N 0 2 253.302 0.201 20 30 CCEDLN C#CC[C@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000837949466 613069186 /nfs/dbraw/zinc/06/91/86/613069186.db2.gz WRTIQCWSGDYDFE-WDSKDSINSA-N 0 2 255.167 0.568 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)OC ZINC000837949466 613069187 /nfs/dbraw/zinc/06/91/87/613069187.db2.gz WRTIQCWSGDYDFE-WDSKDSINSA-N 0 2 255.167 0.568 20 30 CCEDLN C#CCONC(=O)Cc1n[nH]c(=O)c2ccccc12 ZINC000812781598 612992345 /nfs/dbraw/zinc/99/23/45/612992345.db2.gz BMIGWVVQWKOSLX-UHFFFAOYSA-N 0 2 257.249 0.559 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC000910049520 613040745 /nfs/dbraw/zinc/04/07/45/613040745.db2.gz WKARYIMDRJAJJS-OLZOCXBDSA-N 0 2 294.351 0.223 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC000910049520 613040746 /nfs/dbraw/zinc/04/07/46/613040746.db2.gz WKARYIMDRJAJJS-OLZOCXBDSA-N 0 2 294.351 0.223 20 30 CCEDLN C#CCCS(=O)(=O)[N-]C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000845545938 613052987 /nfs/dbraw/zinc/05/29/87/613052987.db2.gz UADLWYALKCAMTH-SNVBAGLBSA-N 0 2 269.326 0.304 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910047976 613069685 /nfs/dbraw/zinc/06/96/85/613069685.db2.gz BDLPAZMXWUYBHP-ONGXEEELSA-N 0 2 261.281 0.038 20 30 CCEDLN C#C[C@H]1CCCCN1C(=O)C[C@@H]1SC(=N)NC1=O ZINC000890647457 613154095 /nfs/dbraw/zinc/15/40/95/613154095.db2.gz FUNYURRWOIUBDF-IUCAKERBSA-N 0 2 265.338 0.557 20 30 CCEDLN C#Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)nc1 ZINC000843878603 613169223 /nfs/dbraw/zinc/16/92/23/613169223.db2.gz OJBZFQIQKAIVLV-LLVKDONJSA-N 0 2 297.318 0.906 20 30 CCEDLN C=CCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000833373493 613465228 /nfs/dbraw/zinc/46/52/28/613465228.db2.gz QSKBOWIQTOPBJP-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000833373493 613465230 /nfs/dbraw/zinc/46/52/30/613465230.db2.gz QSKBOWIQTOPBJP-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCCCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000735532264 613468606 /nfs/dbraw/zinc/46/86/06/613468606.db2.gz COWJBRGZNOFLOS-UHFFFAOYSA-N 0 2 262.269 0.581 20 30 CCEDLN C=CCCONC(=O)[C@@H]1[C@H]2CC[C@]3(COC(=O)[C@H]13)O2 ZINC000862217672 613577235 /nfs/dbraw/zinc/57/72/35/613577235.db2.gz NQXZXCVFCCHZGM-ORXSELOVSA-N 0 2 267.281 0.331 20 30 CCEDLN CC#CCS(=O)(=O)[N-]C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000845543555 613646282 /nfs/dbraw/zinc/64/62/82/613646282.db2.gz BOSBCRCLTRPBHT-SNVBAGLBSA-N 0 2 269.326 0.304 20 30 CCEDLN C=CC[N@@H+](CN1C[C@@H]2CN(C(=O)[O-])CCN2C1=O)C1CC1 ZINC000833788035 613650994 /nfs/dbraw/zinc/65/09/94/613650994.db2.gz LMAKGFGFCUTDGB-LBPRGKRZSA-N 0 2 294.355 0.694 20 30 CCEDLN C=CC[N@H+](CN1C[C@@H]2CN(C(=O)[O-])CCN2C1=O)C1CC1 ZINC000833788035 613650995 /nfs/dbraw/zinc/65/09/95/613650995.db2.gz LMAKGFGFCUTDGB-LBPRGKRZSA-N 0 2 294.355 0.694 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000826676408 614286003 /nfs/dbraw/zinc/28/60/03/614286003.db2.gz HZJLKCFBPKTLJW-ZDUSSCGKSA-N 0 2 267.329 0.590 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000826676408 614286004 /nfs/dbraw/zinc/28/60/04/614286004.db2.gz HZJLKCFBPKTLJW-ZDUSSCGKSA-N 0 2 267.329 0.590 20 30 CCEDLN CCOC(=O)C(C)(C)ONC(=O)CSCC#N ZINC000855132041 615151423 /nfs/dbraw/zinc/15/14/23/615151423.db2.gz FBBYXPVHXQLSCV-UHFFFAOYSA-N 0 2 260.315 0.633 20 30 CCEDLN CC[C@@H](C#N)NS(=O)(=O)N=S(=O)(CC)CC ZINC000903103374 615366238 /nfs/dbraw/zinc/36/62/38/615366238.db2.gz ZUQIFHMJZFEQCV-QMMMGPOBSA-N 0 2 267.376 0.631 20 30 CCEDLN CC[C@@H](O)CNN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000811655193 615542316 /nfs/dbraw/zinc/54/23/16/615542316.db2.gz HLUWYCLWLCNWHK-SECBINFHSA-N 0 2 253.258 0.995 20 30 CCEDLN CC[C@H](CS(=O)(=O)Nc1c(C#N)c(C)nn1C)OC ZINC000903173704 615745051 /nfs/dbraw/zinc/74/50/51/615745051.db2.gz UNXTWCAJXJMTCU-SECBINFHSA-N 0 2 286.357 0.767 20 30 CCEDLN CNC(=O)C[C@@H]1S/C(=N/CCC2CC2)NC1=O ZINC000864344517 616670904 /nfs/dbraw/zinc/67/09/04/616670904.db2.gz ADYVHWNLRHFPOB-QMMMGPOBSA-N 0 2 255.343 0.510 20 30 CCEDLN N#CCN[C@@H]1CC[C@H]2CN(C(=O)Cc3c[nH+]c[nH]3)C[C@H]21 ZINC001026364795 625414835 /nfs/dbraw/zinc/41/48/35/625414835.db2.gz MLMKHTPDRFTMJL-CYZMBNFOSA-N 0 2 273.340 0.302 20 30 CCEDLN C#CC[NH+]1CCCC[C@@H]1CNC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC001024807272 623450303 /nfs/dbraw/zinc/45/03/03/623450303.db2.gz AZYWDEPSAYSXIC-CABCVRRESA-N 0 2 293.411 0.311 20 30 CCEDLN C[C@@H]1C(=O)N(NC(=O)c2cscc2C#N)C(=O)N1C ZINC000912819447 636677994 /nfs/dbraw/zinc/67/79/94/636677994.db2.gz RXXQGBZMHHAVHT-ZCFIWIBFSA-N 0 2 278.293 0.547 20 30 CCEDLN CC#CC[NH+]1CCC(N(C)C(=O)c2[nH]nc(C)c2[O-])CC1 ZINC001005259881 639893804 /nfs/dbraw/zinc/89/38/04/639893804.db2.gz BGYVQDHMCADPDQ-UHFFFAOYSA-N 0 2 290.367 0.983 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(C[C@H](O)CC#N)C1 ZINC000931568893 649007150 /nfs/dbraw/zinc/00/71/50/649007150.db2.gz NITHNPGQAZIFRK-SCZZXKLOSA-N 0 2 279.262 0.404 20 30 CCEDLN C#CC[N@@H+]1CC[C@H]1CN(C)C(=O)C1([NH+](C)C)CCC1 ZINC001235352498 806411709 /nfs/dbraw/zinc/41/17/09/806411709.db2.gz BNMRALWMVGLANJ-ZDUSSCGKSA-N 0 2 263.385 0.637 20 30 CCEDLN C[C@H]1[C@@H](C)N(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@H]1C ZINC001120857062 798950525 /nfs/dbraw/zinc/95/05/25/798950525.db2.gz PIVHUNWZDAFFIS-IWSPIJDZSA-N 0 2 262.313 0.426 20 30 CCEDLN CSC[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120899921 798957649 /nfs/dbraw/zinc/95/76/49/798957649.db2.gz WGIQGCNQSJPCPB-ZCFIWIBFSA-N 0 2 254.315 0.109 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(Cl)cnc1C#N ZINC001159319711 801790476 /nfs/dbraw/zinc/79/04/76/801790476.db2.gz BGRVSQFMLUMMKJ-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nc(Cl)cnc1C#N ZINC001159319711 801790479 /nfs/dbraw/zinc/79/04/79/801790479.db2.gz BGRVSQFMLUMMKJ-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN Cn1c(=O)[nH]c(N2C[C@H]3[C@H]4C=C[C@H](C4)[C@@]3(C)C2)c(C#N)c1=O ZINC001164261218 802699381 /nfs/dbraw/zinc/69/93/81/802699381.db2.gz MZJUDGSDHJXWNC-AXPHHGHSSA-N 0 2 298.346 0.594 20 30 CCEDLN C=C[C@@H](Oc1nc2nc[nH]c2c(=S)[nH]1)C(=O)OC ZINC001226787249 805282559 /nfs/dbraw/zinc/28/25/59/805282559.db2.gz WYYNIRCMMQYDMM-RXMQYKEDSA-N 0 2 266.282 0.748 20 30 CCEDLN C=C[C@@H](O)CNc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 ZINC001253592512 808093795 /nfs/dbraw/zinc/09/37/95/808093795.db2.gz QMAVHWHYJGXFGJ-MRVPVSSYSA-N 0 2 299.290 0.932 20 30 CCEDLN CCCS(=O)(=O)Nc1c(C#N)cnn1-c1ncccn1 ZINC001253627206 808100285 /nfs/dbraw/zinc/10/02/85/808100285.db2.gz VKVRBQTZHCUWLE-UHFFFAOYSA-N 0 2 292.324 0.686 20 30 CCEDLN C=CCC[C@H](C)[NH+]1CC(O)(CNC(=O)[C@H]2CCC[N@H+]2C)C1 ZINC001278848323 808328915 /nfs/dbraw/zinc/32/89/15/808328915.db2.gz FYLKHZMKKMLMRN-UONOGXRCSA-N 0 2 295.427 0.598 20 30 CCEDLN N#Cc1cc(NS(=O)(=O)c2ccccn2)ccn1 ZINC001259282183 808748684 /nfs/dbraw/zinc/74/86/84/808748684.db2.gz IJWQOAMGAPRAGA-UHFFFAOYSA-N 0 2 260.278 0.571 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccccn2)CCC1=O ZINC001259285802 808749423 /nfs/dbraw/zinc/74/94/23/808749423.db2.gz OPFQDYXFLNFRFA-VIFPVBQESA-N 0 2 265.294 0.185 20 30 CCEDLN CC(C)OC[C@H]([NH2+]Cc1cccc(C#N)n1)C(=O)[O-] ZINC001261889029 809120836 /nfs/dbraw/zinc/12/08/36/809120836.db2.gz LAUNPKFQUATRDN-LBPRGKRZSA-N 0 2 263.297 0.921 20 30 CCEDLN C[C@H]1C[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)CS1 ZINC001120857103 816243549 /nfs/dbraw/zinc/24/35/49/816243549.db2.gz QSHCTOLDAYIYHK-BQBZGAKWSA-N 0 2 266.326 0.251 20 30 CCEDLN C=CCC[N@@H+]1C[C@@H](NC(=O)CCc2[nH]cc[nH+]2)[C@H](OC)C1 ZINC001212199299 816636159 /nfs/dbraw/zinc/63/61/59/816636159.db2.gz TZWLAGNSTXGATN-CHWSQXEVSA-N 0 2 292.383 0.734 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cn3ccccc3n2)c(C#N)c1=O ZINC001184564090 844258062 /nfs/dbraw/zinc/25/80/62/844258062.db2.gz NKMCYSHFDHPZDB-UHFFFAOYSA-N 0 2 296.290 0.205 20 30 CCEDLN N#Cc1cnccc1NCCNC(=O)C(F)C(F)(F)F ZINC001094182810 841553751 /nfs/dbraw/zinc/55/37/51/841553751.db2.gz ODXRHBJPWGQXHM-SECBINFHSA-N 0 2 290.220 0.804 20 30 CCEDLN N#Cc1cnccc1NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001094182810 841553763 /nfs/dbraw/zinc/55/37/63/841553763.db2.gz ODXRHBJPWGQXHM-SECBINFHSA-N 0 2 290.220 0.804 20 30 CCEDLN N#Cc1ccc(NCCNC(=O)C(F)C(F)(F)F)nn1 ZINC001094182808 841554320 /nfs/dbraw/zinc/55/43/20/841554320.db2.gz OCTHHTSNCZTVPS-MRVPVSSYSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1ccc(NCCNC(=O)[C@@H](F)C(F)(F)F)nn1 ZINC001094182808 841554331 /nfs/dbraw/zinc/55/43/31/841554331.db2.gz OCTHHTSNCZTVPS-MRVPVSSYSA-N 0 2 291.208 0.777 20 30 CCEDLN C#Cc1cc(NC([O-])=C(CO)C(F)(F)F)cc[nH+]1 ZINC001183280491 843990029 /nfs/dbraw/zinc/99/00/29/843990029.db2.gz URARNCWNJZUPOB-VIFPVBQESA-N 0 2 258.199 0.594 20 30 CCEDLN C#Cc1cc(NC(=O)C(CO)C(F)(F)F)ccn1 ZINC001183280491 843990034 /nfs/dbraw/zinc/99/00/34/843990034.db2.gz URARNCWNJZUPOB-VIFPVBQESA-N 0 2 258.199 0.594 20 30 CCEDLN N#Cc1cnc2ccnn2c1NS(=O)(=O)CC1CC1 ZINC001188930341 844999148 /nfs/dbraw/zinc/99/91/48/844999148.db2.gz HHAVRKPYUBUJQB-UHFFFAOYSA-N 0 2 277.309 0.753 20 30 CCEDLN N#Cc1cccc(C(=O)Nc2ncnc3n[nH]nc32)c1O ZINC001193635730 846131024 /nfs/dbraw/zinc/13/10/24/846131024.db2.gz ZNENBWSJZWJVDH-UHFFFAOYSA-N 0 2 281.235 0.577 20 30 CCEDLN C#CC[N@@H+]1C[C@H]2CN(C(=O)C[C@@H](C)n3cc[nH+]c3)C[C@H]2C1 ZINC001049087481 852160372 /nfs/dbraw/zinc/16/03/72/852160372.db2.gz RFDJZJRWCQDCMJ-KFWWJZLASA-N 0 2 286.379 0.858 20 30 CCEDLN C=CC[NH+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@H]1CCC[N@@H+]1C)C2 ZINC001096886282 852462823 /nfs/dbraw/zinc/46/28/23/852462823.db2.gz IEKYLMWWOWICIQ-YIYPIFLZSA-N 0 2 263.385 0.988 20 30 CCEDLN C#CCCCC(=O)N[C@@H](C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001485502476 897090393 /nfs/dbraw/zinc/09/03/93/897090393.db2.gz FPVMFWABRGIUHB-JTQLQIEISA-N 0 2 291.355 0.250 20 30 CCEDLN C#CCCCC(=O)N[C@H](C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001485502478 897091681 /nfs/dbraw/zinc/09/16/81/897091681.db2.gz FPVMFWABRGIUHB-SNVBAGLBSA-N 0 2 291.355 0.250 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N1C[C@@H]2C[C@H]1C[NH+]2C(C)C ZINC001032453540 897589003 /nfs/dbraw/zinc/58/90/03/897589003.db2.gz DVRBCYGAZWGUPY-KKUMJFAQSA-N 0 2 275.396 0.778 20 30 CCEDLN C[C@@H](C#N)CNC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001413809625 903681007 /nfs/dbraw/zinc/68/10/07/903681007.db2.gz WPLMAANOLCQOBG-IUCAKERBSA-N 0 2 278.316 0.559 20 30 CCEDLN C=C1CC(C)(C(=O)NCCNC(=O)Cc2[nH]c[nH+]c2C)C1 ZINC001283134617 904702047 /nfs/dbraw/zinc/70/20/47/904702047.db2.gz FCRDHMPZDZVIQB-UHFFFAOYSA-N 0 2 290.367 0.849 20 30 CCEDLN CCN(CC(C)C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337773844 921292731 /nfs/dbraw/zinc/29/27/31/921292731.db2.gz DFLUBLDIAQBJAN-UHFFFAOYSA-N 0 2 250.302 0.428 20 30 CCEDLN C[C@@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)[C@H]1C ZINC001337867433 921300317 /nfs/dbraw/zinc/30/03/17/921300317.db2.gz DYMGASARQHFZLX-BDAKNGLRSA-N 0 2 262.313 0.570 20 30 CCEDLN C=C(C)C[N@H+]1CCO[C@H](CNC(=O)C2([NH+](C)C)CCC2)C1 ZINC001319307853 910085977 /nfs/dbraw/zinc/08/59/77/910085977.db2.gz ILDNWWKDOUFMDA-CQSZACIVSA-N 0 2 295.427 0.864 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC001332613865 918312416 /nfs/dbraw/zinc/31/24/16/918312416.db2.gz OMXYVMNXGIEJJE-UWVGGRQHSA-N 0 2 263.297 0.591 20 30 CCEDLN N#Cc1cc(C(=O)NCC2=NC(=O)CC(=O)N2)cs1 ZINC001418628628 922314484 /nfs/dbraw/zinc/31/44/84/922314484.db2.gz ZNKMXRBFMXDELB-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN N#Cc1cc(C(=O)NCc2nc(O)cc(=O)[nH]2)cs1 ZINC001418628628 922314489 /nfs/dbraw/zinc/31/44/89/922314489.db2.gz ZNKMXRBFMXDELB-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC001350768390 925275551 /nfs/dbraw/zinc/27/55/51/925275551.db2.gz LSBNMNVXWWUQNS-MWLCHTKSSA-N 0 2 263.297 0.591 20 30 CCEDLN Cn1ccnc1C(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC001357688820 926587282 /nfs/dbraw/zinc/58/72/82/926587282.db2.gz IEZYXSLOKCRFOF-VIFPVBQESA-N 0 2 283.291 0.768 20 30 CCEDLN CCc1cccc(NC(=O)Cn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001421407431 926733384 /nfs/dbraw/zinc/73/33/84/926733384.db2.gz FIGUYPLJGDIDOI-UHFFFAOYSA-N 0 2 298.302 0.609 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001374845531 930687817 /nfs/dbraw/zinc/68/78/17/930687817.db2.gz GRPYSNPFXIZOGL-SVRRBLITSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001374845531 930687822 /nfs/dbraw/zinc/68/78/22/930687822.db2.gz GRPYSNPFXIZOGL-SVRRBLITSA-N 0 2 295.236 0.621 20 30 CCEDLN CC[N@H+](CC(=O)[O-])CC(=O)Nc1cccc(C#N)c1 ZINC000038018007 957347231 /nfs/dbraw/zinc/34/72/31/957347231.db2.gz FHYLRZDZQYEVMF-UHFFFAOYSA-N 0 2 261.281 0.903 20 30 CCEDLN CC[N@@H+](CC(=O)[O-])CC(=O)Nc1cccc(C#N)c1 ZINC000038018007 957347238 /nfs/dbraw/zinc/34/72/38/957347238.db2.gz FHYLRZDZQYEVMF-UHFFFAOYSA-N 0 2 261.281 0.903 20 30 CCEDLN C#CCC[N@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001588390978 958018968 /nfs/dbraw/zinc/01/89/68/958018968.db2.gz XWGBFXYWDIUIBP-IUCAKERBSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CCC[N@@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001588390978 958018981 /nfs/dbraw/zinc/01/89/81/958018981.db2.gz XWGBFXYWDIUIBP-IUCAKERBSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CC[C@@H](NC(=O)c1cc(-n2cc[nH+]c2)ccc1O)C(=O)[O-] ZINC001573303473 962676937 /nfs/dbraw/zinc/67/69/37/962676937.db2.gz ONCVTWPRBHUXER-GFCCVEGCSA-N 0 2 299.286 0.784 20 30 CCEDLN C=C(C)C[NH+]1CC(N(C)C(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC001588585114 983662724 /nfs/dbraw/zinc/66/27/24/983662724.db2.gz JQLVGUWFGYTZIA-MNOVXSKESA-N 0 2 252.314 0.426 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC001588624617 983733971 /nfs/dbraw/zinc/73/39/71/983733971.db2.gz QAPWOJFWSRBZKZ-NWDGAFQWSA-N 0 2 284.356 0.633 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC001588624617 983733974 /nfs/dbraw/zinc/73/39/74/983733974.db2.gz QAPWOJFWSRBZKZ-NWDGAFQWSA-N 0 2 284.356 0.633 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1CCOC[C@@H]1CC ZINC001588624713 983734539 /nfs/dbraw/zinc/73/45/39/983734539.db2.gz UBQZISHWNMJIMC-LBPRGKRZSA-N 0 2 284.356 0.634 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1CCOC[C@@H]1CC ZINC001588624713 983734540 /nfs/dbraw/zinc/73/45/40/983734540.db2.gz UBQZISHWNMJIMC-LBPRGKRZSA-N 0 2 284.356 0.634 20 30 CCEDLN CC[C@H](C#N)S(=O)(=O)Nc1cnn(CCF)c1 ZINC000600659536 362028155 /nfs/dbraw/zinc/02/81/55/362028155.db2.gz FQVZDCXAYSZKJY-SECBINFHSA-N 0 2 260.294 0.896 20 30 CCEDLN Cc1ccc(C#N)cc1NC(=O)N1CC[N@@H+](C)C[C@@H]1C[NH3+] ZINC000556947858 291018017 /nfs/dbraw/zinc/01/80/17/291018017.db2.gz XFMRXPZKIWRVJP-ZDUSSCGKSA-N 0 2 287.367 0.973 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cnccn1 ZINC000359728695 356880103 /nfs/dbraw/zinc/88/01/03/356880103.db2.gz ZGQCPUKHMVLFFI-UHFFFAOYSA-N 0 2 254.253 0.623 20 30 CCEDLN N#Cc1ccnc(NS(=O)(=O)c2cnc3n2CCC3)c1 ZINC000530546401 358407470 /nfs/dbraw/zinc/40/74/70/358407470.db2.gz SYIMPDQPSFXQAM-UHFFFAOYSA-N 0 2 289.320 0.897 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CNC(=O)Cc1n[nH]c(=NC)s1 ZINC000574033647 359021891 /nfs/dbraw/zinc/02/18/91/359021891.db2.gz QHKHPRQNGKZAGH-IUCAKERBSA-N 0 2 282.369 0.252 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc(-n3cnnn3)c2)c1C#N ZINC000588718372 359333605 /nfs/dbraw/zinc/33/36/05/359333605.db2.gz SNKBNUWAIWTODV-UHFFFAOYSA-N 0 2 294.278 0.240 20 30 CCEDLN CN1CCC[C@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000588767896 359336139 /nfs/dbraw/zinc/33/61/39/359336139.db2.gz MPQZCHDGHXBXDX-JTQLQIEISA-N 0 2 259.313 0.613 20 30 CCEDLN N#Cc1nc(NC(=O)c2cnc3[nH]cnc3c2)[nH]c1C#N ZINC000611200086 363678816 /nfs/dbraw/zinc/67/88/16/363678816.db2.gz CFVPZFJFDWFKSP-UHFFFAOYSA-N 0 2 278.235 0.677 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N2CCOCCN2)cc1C#N ZINC000597708013 361204243 /nfs/dbraw/zinc/20/42/43/361204243.db2.gz VVWYXANMUMCFET-UHFFFAOYSA-N 0 2 294.336 0.358 20 30 CCEDLN N#Cc1ccnc(NCCCc2nc(=O)[nH][nH]2)c1[N+](=O)[O-] ZINC000301667837 201124727 /nfs/dbraw/zinc/12/47/27/201124727.db2.gz PEDPEYQNVAPRHL-UHFFFAOYSA-N 0 2 289.255 0.318 20 30 CCEDLN C[C@H](C(=O)N=c1[nH][nH]cc1C#N)N(C)CC(F)(F)F ZINC000598930746 361533038 /nfs/dbraw/zinc/53/30/38/361533038.db2.gz JNSFCFQJDSOCFR-ZCFIWIBFSA-N 0 2 275.234 0.524 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCc3[nH+]ccn3C2)[n-]c1C#N ZINC000615931269 365134623 /nfs/dbraw/zinc/13/46/23/365134623.db2.gz FAQIXEGNJAAXPW-MRVPVSSYSA-N 0 2 281.279 0.551 20 30 CCEDLN O=C(N=c1ncn(C2CCCCC2)[nH]1)NCC#CCO ZINC000639967314 376160528 /nfs/dbraw/zinc/16/05/28/376160528.db2.gz JXDXOIGHKWDIFZ-UHFFFAOYSA-N 0 2 277.328 0.322 20 30 CCEDLN N#Cc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)cc1 ZINC000080975108 284607445 /nfs/dbraw/zinc/60/74/45/284607445.db2.gz SBMMDDLINWOJGD-UHFFFAOYSA-N 0 2 271.280 0.332 20 30 CCEDLN C=CCS(=O)(=O)CCNC(=O)[C@H](F)C(F)(F)F ZINC000290323505 388903307 /nfs/dbraw/zinc/90/33/07/388903307.db2.gz AZBDPSFXPPMSDG-LURJTMIESA-N 0 2 277.239 0.604 20 30 CCEDLN C=CCS(=O)(=O)CCNC(=O)C(F)C(F)(F)F ZINC000290323505 388903309 /nfs/dbraw/zinc/90/33/09/388903309.db2.gz AZBDPSFXPPMSDG-LURJTMIESA-N 0 2 277.239 0.604 20 30 CCEDLN N#CCCCS(=O)(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000339109464 389125931 /nfs/dbraw/zinc/12/59/31/389125931.db2.gz NBQOGPJUOWVDRE-UHFFFAOYSA-N 0 2 299.356 0.323 20 30 CCEDLN CC#CC[N@H+](C)CC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000339755524 389138788 /nfs/dbraw/zinc/13/87/88/389138788.db2.gz IFTVKONCPQBANP-UHFFFAOYSA-N 0 2 263.385 0.685 20 30 CCEDLN Cc1n[nH]c(NC(=O)[C@H]2CCc3nnn(C)c3C2)n1 ZINC000329563953 389171037 /nfs/dbraw/zinc/17/10/37/389171037.db2.gz JXULQTTZDMYOEX-ZETCQYMHSA-N 0 2 261.289 0.635 20 30 CCEDLN CO[C@@H](C)CS(=O)(=O)Nc1ccn(CCC#N)n1 ZINC000330414419 389226817 /nfs/dbraw/zinc/22/68/17/389226817.db2.gz MVRXZNYRNUTYSO-VIFPVBQESA-N 0 2 272.330 0.573 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn(CCC(C)C)nn2)c1C#N ZINC000431668556 389864107 /nfs/dbraw/zinc/86/41/07/389864107.db2.gz ZHXYLYAKUNNYML-UHFFFAOYSA-N 0 2 287.327 0.902 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc3c2OCC(=O)N3)c1C#N ZINC000431703717 389864559 /nfs/dbraw/zinc/86/45/59/389864559.db2.gz INSCKHSTSAVFBC-UHFFFAOYSA-N 0 2 297.274 0.595 20 30 CCEDLN C#CC[N@@H+](C)CCCNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000491453412 390113495 /nfs/dbraw/zinc/11/34/95/390113495.db2.gz RASROOGAYVQZTO-GFCCVEGCSA-N 0 2 289.383 0.521 20 30 CCEDLN COC(=O)c1cncc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000539160493 390201716 /nfs/dbraw/zinc/20/17/16/390201716.db2.gz HUPBAIOXIDFMPI-UHFFFAOYSA-N 0 2 296.246 0.587 20 30 CCEDLN C=CCOC[C@H](NC(=O)C[C@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC000566345921 390596483 /nfs/dbraw/zinc/59/64/83/390596483.db2.gz ZIWUNTVCEGJJAI-QWRGUYRKSA-N 0 2 281.312 0.606 20 30 CCEDLN CS(=O)(=O)C1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1 ZINC000356498544 144007730 /nfs/dbraw/zinc/00/77/30/144007730.db2.gz LCGWDTDLSSMDDY-UHFFFAOYSA-N 0 2 294.336 0.096 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCC(=O)[C@H](C)C2)c1C#N ZINC000357262445 144076164 /nfs/dbraw/zinc/07/61/64/144076164.db2.gz SDIQNBTYJXMRIN-VXNVDRBHSA-N 0 2 260.297 0.956 20 30 CCEDLN C=C(C)CN(CC)C(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651649172 411912306 /nfs/dbraw/zinc/91/23/06/411912306.db2.gz WQJUJZBRMPGTDW-UHFFFAOYSA-N 0 2 279.344 0.644 20 30 CCEDLN N#C[C@H]1CN(C(=O)N=c2ccc(C3CC3)n[nH]2)CCO1 ZINC000333253433 228194794 /nfs/dbraw/zinc/19/47/94/228194794.db2.gz YXOSHMQQBIQAAF-JTQLQIEISA-N 0 2 273.296 0.532 20 30 CCEDLN N#C[C@H]1CN(Cc2nc(=O)c3sccc3[nH]2)CCO1 ZINC000107306940 261377484 /nfs/dbraw/zinc/37/74/84/261377484.db2.gz LUDBRUQUGLSNGJ-QMMMGPOBSA-N 0 2 276.321 0.709 20 30 CCEDLN CCN(CCC#N)S(=O)(=O)NCC(F)(F)F ZINC000126927863 264238535 /nfs/dbraw/zinc/23/85/35/264238535.db2.gz LSXAAOKMYHQQDI-UHFFFAOYSA-N 0 2 259.253 0.619 20 30 CCEDLN C=CCC(C)(C)CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000293770323 264978144 /nfs/dbraw/zinc/97/81/44/264978144.db2.gz MQTJIOUUFHKKOR-UHFFFAOYSA-N 0 2 270.358 0.909 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000562884142 327522069 /nfs/dbraw/zinc/52/20/69/327522069.db2.gz BGTLXPVJMNZLBP-ZJUUUORDSA-N 0 2 279.344 0.920 20 30 CCEDLN C=C(C)COCCNC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000456005766 331182297 /nfs/dbraw/zinc/18/22/97/331182297.db2.gz GVEZGKLUKPRQID-UHFFFAOYSA-N 0 2 279.344 0.751 20 30 CCEDLN CC(=O)Nc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)nc1 ZINC000360841270 534739196 /nfs/dbraw/zinc/73/91/96/534739196.db2.gz GLNQEQHYFJNEHU-UHFFFAOYSA-N 0 2 295.262 0.759 20 30 CCEDLN N#Cc1cccc(NCC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000426878009 534810568 /nfs/dbraw/zinc/81/05/68/534810568.db2.gz BUIOYHIJQRGZOO-UHFFFAOYSA-N 0 2 272.268 0.110 20 30 CCEDLN N#Cc1ncn(CC/N=C/c2cc([N+](=O)[O-])ccc2O)n1 ZINC000794677647 581383491 /nfs/dbraw/zinc/38/34/91/581383491.db2.gz WYCNTBQEYHBVEK-VGOFMYFVSA-N 0 2 286.251 0.883 20 30 CCEDLN Cn1cc(S(=O)(=O)NC(=O)CC(C)(C)C#N)cn1 ZINC000786280925 581436118 /nfs/dbraw/zinc/43/61/18/581436118.db2.gz GQLKBKGEKYPNKU-UHFFFAOYSA-N 0 2 270.314 0.165 20 30 CCEDLN COC(=O)c1cc(C=NNc2nnc(C)c(=O)[nH]2)c[nH]1 ZINC000753161520 581529868 /nfs/dbraw/zinc/52/98/68/581529868.db2.gz QTAPCVCZMBLUKS-UHFFFAOYSA-N 0 2 276.256 0.446 20 30 CCEDLN COCCNC(=O)C(C#N)=C([O-])c1cn2ccccc2[nH+]1 ZINC000729070293 581546678 /nfs/dbraw/zinc/54/66/78/581546678.db2.gz SRUZBNHOKQLHEG-SNVBAGLBSA-N 0 2 286.291 0.419 20 30 CCEDLN O=c1cn[nH]c(=S)n1N=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000766483558 581568149 /nfs/dbraw/zinc/56/81/49/581568149.db2.gz YTDICJBLGFLECH-UHFFFAOYSA-N 0 2 293.264 0.423 20 30 CCEDLN Cc1nnc(NN=Cc2cnn3ccccc23)[nH]c1=O ZINC000729635814 581607897 /nfs/dbraw/zinc/60/78/97/581607897.db2.gz NTNOSLZGCXTQHA-UHFFFAOYSA-N 0 2 269.268 0.979 20 30 CCEDLN COc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C#N)cn1 ZINC000786525014 581610254 /nfs/dbraw/zinc/61/02/54/581610254.db2.gz YQRBRPDFTKHQRP-UHFFFAOYSA-N 0 2 297.336 0.835 20 30 CCEDLN C=CCCOCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770862508 581775544 /nfs/dbraw/zinc/77/55/44/581775544.db2.gz NSDXWPDWFVYIGX-SNVBAGLBSA-N 0 2 261.281 0.904 20 30 CCEDLN COC(=O)NCCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770865251 581775622 /nfs/dbraw/zinc/77/56/22/581775622.db2.gz DPMXVPFETHZXAQ-SECBINFHSA-N 0 2 292.295 0.448 20 30 CCEDLN C#CCOCCOC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000759578165 581808932 /nfs/dbraw/zinc/80/89/32/581808932.db2.gz DIZMDCDZVXQZAG-UHFFFAOYSA-N 0 2 281.230 0.637 20 30 CCEDLN CCN(CC)c1cc[nH+]c([N-]N=C2CCN(C)C2=O)n1 ZINC000761810897 581921088 /nfs/dbraw/zinc/92/10/88/581921088.db2.gz SZLRNUPNSDZBAQ-UHFFFAOYSA-N 0 2 276.344 0.953 20 30 CCEDLN C=C(CC)COC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000773517537 581930670 /nfs/dbraw/zinc/93/06/70/581930670.db2.gz SPALAWXOCZDAPR-UHFFFAOYSA-N 0 2 262.269 0.581 20 30 CCEDLN C[N@H+](CC(=O)NCC#N)[C@H](C(=O)[O-])c1ccccc1 ZINC000737393729 581951685 /nfs/dbraw/zinc/95/16/85/581951685.db2.gz OGBGNLNDAKKPLS-LBPRGKRZSA-N 0 2 261.281 0.384 20 30 CCEDLN C[N@@H+](CC(=O)NCC#N)[C@H](C(=O)[O-])c1ccccc1 ZINC000737393729 581951687 /nfs/dbraw/zinc/95/16/87/581951687.db2.gz OGBGNLNDAKKPLS-LBPRGKRZSA-N 0 2 261.281 0.384 20 30 CCEDLN Cc1nnc(NN=Cc2ccc3c(c2)nnn3C)[nH]c1=O ZINC000737424574 581956133 /nfs/dbraw/zinc/95/61/33/581956133.db2.gz JHPFURKKTIFRKX-UHFFFAOYSA-N 0 2 284.283 0.613 20 30 CCEDLN Cc1ccnc2[nH]c([C@H](C#N)C(=O)[C@@H]3CCN(C)C3=O)nc21 ZINC000774105426 581959614 /nfs/dbraw/zinc/95/96/14/581959614.db2.gz MQKWTDUTAUUACA-VHSXEESVSA-N 0 2 297.318 0.921 20 30 CCEDLN O=[N+]([O-])c1ccc(C=NN[C@@H]2CCS(=O)(=O)C2)cc1O ZINC000748134971 581963358 /nfs/dbraw/zinc/96/33/58/581963358.db2.gz ZXVBNDKOVPIDBQ-SECBINFHSA-N 0 2 299.308 0.411 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-])C1CC1 ZINC000737560258 581979740 /nfs/dbraw/zinc/97/97/40/581979740.db2.gz PPTTXVGHIDUILG-SMDDNHRTSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-])C1CC1 ZINC000737560258 581979742 /nfs/dbraw/zinc/97/97/42/581979742.db2.gz PPTTXVGHIDUILG-SMDDNHRTSA-N 0 2 279.340 0.734 20 30 CCEDLN CCN(CCC#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000749303934 582002602 /nfs/dbraw/zinc/00/26/02/582002602.db2.gz BJCRWFLSKWGSPC-ZETCQYMHSA-N 0 2 254.315 0.305 20 30 CCEDLN N#CCN1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000764538289 582055295 /nfs/dbraw/zinc/05/52/95/582055295.db2.gz LTEWAGVWYOYMHB-SSDOTTSWSA-N 0 2 253.199 0.555 20 30 CCEDLN N#CCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000764538289 582055298 /nfs/dbraw/zinc/05/52/98/582055298.db2.gz LTEWAGVWYOYMHB-SSDOTTSWSA-N 0 2 253.199 0.555 20 30 CCEDLN C=CCNC(=O)[C@@H](C)[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738496211 582056579 /nfs/dbraw/zinc/05/65/79/582056579.db2.gz UJUURCXLZVVUJZ-VHSXEESVSA-N 0 2 255.318 0.361 20 30 CCEDLN C=CCNC(=O)[C@@H](C)[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738496211 582056582 /nfs/dbraw/zinc/05/65/82/582056582.db2.gz UJUURCXLZVVUJZ-VHSXEESVSA-N 0 2 255.318 0.361 20 30 CCEDLN O=C1CN(N=Cc2cc(O)ccc2[N+](=O)[O-])C(=O)N1 ZINC000751133904 582071259 /nfs/dbraw/zinc/07/12/59/582071259.db2.gz IJXATCCZDVPIQV-UHFFFAOYSA-N 0 2 264.197 0.186 20 30 CCEDLN CN1C(=O)CN(N=Cc2cc([N+](=O)[O-])ccc2O)C1=O ZINC000768384361 582106138 /nfs/dbraw/zinc/10/61/38/582106138.db2.gz DYGITUNVUCKYBE-UHFFFAOYSA-N 0 2 278.224 0.528 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000054070507 597472595 /nfs/dbraw/zinc/47/25/95/597472595.db2.gz ANMOHPYRYUXMOX-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000054070507 597472597 /nfs/dbraw/zinc/47/25/97/597472597.db2.gz ANMOHPYRYUXMOX-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN C#CCSCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000897677341 613009844 /nfs/dbraw/zinc/00/98/44/613009844.db2.gz MIESSGQNPXAHAO-VIFPVBQESA-N 0 2 280.353 0.583 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C)C(=O)[O-] ZINC000910050255 613040935 /nfs/dbraw/zinc/04/09/35/613040935.db2.gz HTKZAGGKCGACFC-OPRDCNLKSA-N 0 2 261.281 0.116 20 30 CCEDLN C=CCOCCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000855775438 613879962 /nfs/dbraw/zinc/87/99/62/613879962.db2.gz VHHKJXLTXKFFIH-MRVPVSSYSA-N 0 2 271.342 0.252 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC000910049519 613041210 /nfs/dbraw/zinc/04/12/10/613041210.db2.gz WKARYIMDRJAJJS-CHWSQXEVSA-N 0 2 294.351 0.223 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC000910049519 613041211 /nfs/dbraw/zinc/04/12/11/613041211.db2.gz WKARYIMDRJAJJS-CHWSQXEVSA-N 0 2 294.351 0.223 20 30 CCEDLN C#Cc1cncc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000843879339 613213141 /nfs/dbraw/zinc/21/31/41/613213141.db2.gz XWJONHHWSJNCSS-NSHDSACASA-N 0 2 297.318 0.906 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825642024 613294136 /nfs/dbraw/zinc/29/41/36/613294136.db2.gz DFQBXKWCESJJPO-CHWSQXEVSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825642024 613294138 /nfs/dbraw/zinc/29/41/38/613294138.db2.gz DFQBXKWCESJJPO-CHWSQXEVSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CONC(=O)Cc1cc(=O)n(CC(C)C)[nH]1 ZINC000824028247 613352624 /nfs/dbraw/zinc/35/26/24/613352624.db2.gz CHTRGKDJIUGLIQ-UHFFFAOYSA-N 0 2 267.329 0.999 20 30 CCEDLN C=C1CC(C)(C(=O)N2CCN(Cc3n[nH]c(=O)[nH]3)CC2)C1 ZINC000950383424 613393699 /nfs/dbraw/zinc/39/36/99/613393699.db2.gz XKDACVHBTXVQGF-UHFFFAOYSA-N 0 2 291.355 0.511 20 30 CCEDLN C=CC[C@H]1CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000862542585 613421684 /nfs/dbraw/zinc/42/16/84/613421684.db2.gz UMIFDABGCOSQLM-DTWKUNHWSA-N 0 2 267.354 0.967 20 30 CCEDLN C=CC[C@H]1CCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000890559751 613422361 /nfs/dbraw/zinc/42/23/61/613422361.db2.gz CPRHHRIBACMPGJ-JGVFFNPUSA-N 0 2 253.327 0.720 20 30 CCEDLN C=CCC1(C(=O)OCc2n[nH]c(=O)[nH]2)CCOCC1 ZINC000821151640 613456823 /nfs/dbraw/zinc/45/68/23/613456823.db2.gz GRFZMZLAFBXBMS-UHFFFAOYSA-N 0 2 267.285 0.926 20 30 CCEDLN C=CCCC[C@@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000910915743 613470699 /nfs/dbraw/zinc/47/06/99/613470699.db2.gz AEHHJSAXSLMVOU-LLVKDONJSA-N 0 2 265.313 0.888 20 30 CCEDLN C=C[C@H](OC(=O)C(C)(C)NC(=O)C(F)(F)F)C(=O)OC ZINC000870532329 613499624 /nfs/dbraw/zinc/49/96/24/613499624.db2.gz STYKCJBEMWHDIN-LURJTMIESA-N 0 2 297.229 0.714 20 30 CCEDLN CC#CC[N@@H+]1CCCN(C(=O)c2n[nH]c(C)c2[O-])CC1 ZINC000980980270 613556287 /nfs/dbraw/zinc/55/62/87/613556287.db2.gz YYLVEPUJMIWDTK-UHFFFAOYSA-N 0 2 276.340 0.595 20 30 CCEDLN CC#CC[N@H+]1CCCN(C(=O)c2n[nH]c(C)c2[O-])CC1 ZINC000980980270 613556289 /nfs/dbraw/zinc/55/62/89/613556289.db2.gz YYLVEPUJMIWDTK-UHFFFAOYSA-N 0 2 276.340 0.595 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909714741 613589868 /nfs/dbraw/zinc/58/98/68/613589868.db2.gz IAPCBPPJLBHJGJ-JQWIXIFHSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN1CCN(c2nccnc2-c2nn[nH]n2)C[C@H]1C ZINC000819751124 613721357 /nfs/dbraw/zinc/72/13/57/613721357.db2.gz QORMPNSBYITAIZ-SNVBAGLBSA-N 0 2 286.343 0.353 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C)C(=O)[O-] ZINC000909771585 613881830 /nfs/dbraw/zinc/88/18/30/613881830.db2.gz OPVLYASNOAQDQV-GMTAPVOTSA-N 0 2 293.323 0.296 20 30 CCEDLN CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1ccc(C#N)cc1 ZINC000859832649 614298994 /nfs/dbraw/zinc/29/89/94/614298994.db2.gz MMXIPMWGJAWOGA-UHFFFAOYSA-N 0 2 285.307 0.976 20 30 CCEDLN CC[N@H+](CC(=O)N[C@@](C)(C#N)C(C)C)C1CN(C(=O)[O-])C1 ZINC000827002494 614942582 /nfs/dbraw/zinc/94/25/82/614942582.db2.gz NEHXZWZDTRPKRN-AWEZNQCLSA-N 0 2 296.371 0.725 20 30 CCEDLN CC[N@@H+](CC(=O)N[C@@](C)(C#N)C(C)C)C1CN(C(=O)[O-])C1 ZINC000827002494 614942585 /nfs/dbraw/zinc/94/25/85/614942585.db2.gz NEHXZWZDTRPKRN-AWEZNQCLSA-N 0 2 296.371 0.725 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000820332747 615064371 /nfs/dbraw/zinc/06/43/71/615064371.db2.gz HTKKYKOJXCXHQO-NEPJUHHUSA-N 0 2 281.356 0.934 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000820332747 615064373 /nfs/dbraw/zinc/06/43/73/615064373.db2.gz HTKKYKOJXCXHQO-NEPJUHHUSA-N 0 2 281.356 0.934 20 30 CCEDLN CCOC(=O)C(C)(C)ONC(=O)Cc1noc(C)c1C#N ZINC000855133569 615151488 /nfs/dbraw/zinc/15/14/88/615151488.db2.gz IUNLBDOIDCIWGZ-UHFFFAOYSA-N 0 2 295.295 0.787 20 30 CCEDLN CCn1ncn(N=Cc2ccc([N+](=O)[O-])c(O)c2)c1=O ZINC000814234709 615729554 /nfs/dbraw/zinc/72/95/54/615729554.db2.gz SXBWJRIXIYCIAK-UHFFFAOYSA-N 0 2 277.240 0.561 20 30 CCEDLN CCc1nn(CC2(C#N)CC2)c(=O)c(-c2nn[nH]n2)c1CC ZINC000825762491 615801789 /nfs/dbraw/zinc/80/17/89/615801789.db2.gz CQFPLSIOWCGGFC-UHFFFAOYSA-N 0 2 299.338 0.852 20 30 CCEDLN CN(CC#N)[C@@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000971569752 616040369 /nfs/dbraw/zinc/04/03/69/616040369.db2.gz CYFXZUSSAAVOCT-SFYZADRCSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(CC#N)[C@@H]1CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC000971569752 616040370 /nfs/dbraw/zinc/04/03/70/616040370.db2.gz CYFXZUSSAAVOCT-SFYZADRCSA-N 0 2 267.226 0.943 20 30 CCEDLN C[N@H+](CCS(C)(=O)=O)[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830794913 616120027 /nfs/dbraw/zinc/12/00/27/616120027.db2.gz AXQIJSKSHSACPI-GFCCVEGCSA-N 0 2 296.348 0.660 20 30 CCEDLN C[N@@H+](CCS(C)(=O)=O)[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830794913 616120028 /nfs/dbraw/zinc/12/00/28/616120028.db2.gz AXQIJSKSHSACPI-GFCCVEGCSA-N 0 2 296.348 0.660 20 30 CCEDLN N#CCN[C@H]1CCCN(C(=O)C(F)C(F)(F)F)C1 ZINC000999210433 638967581 /nfs/dbraw/zinc/96/75/81/638967581.db2.gz QUKOLGAHHGVOTD-JGVFFNPUSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN[C@H]1CCCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC000999210433 638967584 /nfs/dbraw/zinc/96/75/84/638967584.db2.gz QUKOLGAHHGVOTD-JGVFFNPUSA-N 0 2 267.226 0.991 20 30 CCEDLN COCC#CC[NH+]1CC[C@H]1CN(C)C(=O)[C@H]1CCC[N@H+]1C ZINC001231253980 805760994 /nfs/dbraw/zinc/76/09/94/805760994.db2.gz DDJVOFBRTFORIY-LSDHHAIUSA-N 0 2 293.411 0.263 20 30 CCEDLN COC(=O)[C@H]1C[N@@H+](Cc2ccc(C#N)cc2O)CCN1C ZINC001233386899 806054371 /nfs/dbraw/zinc/05/43/71/806054371.db2.gz MTOOOWWTXLDVRD-CYBMUJFWSA-N 0 2 289.335 0.553 20 30 CCEDLN COC(=O)[C@H]1C[N@H+](Cc2ccc(C#N)cc2[O-])CCN1C ZINC001233386899 806054382 /nfs/dbraw/zinc/05/43/82/806054382.db2.gz MTOOOWWTXLDVRD-CYBMUJFWSA-N 0 2 289.335 0.553 20 30 CCEDLN CCC(C)(C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120841408 798947106 /nfs/dbraw/zinc/94/71/06/798947106.db2.gz WDNGQDPZKKZJNV-UHFFFAOYSA-N 0 2 250.302 0.793 20 30 CCEDLN CC[C@]1(C)NC(=O)N(NC(=O)c2coc(C#N)c2)C1=O ZINC001139682620 799829206 /nfs/dbraw/zinc/82/92/06/799829206.db2.gz GHOISAWEGPKNTO-LBPRGKRZSA-N 0 2 276.252 0.517 20 30 CCEDLN N#Cc1c[nH]c2cc(C(=O)NCc3n[nH]c(=O)[nH]3)ccc12 ZINC001149297917 800244881 /nfs/dbraw/zinc/24/48/81/800244881.db2.gz XEHCTQWFRUKFFP-UHFFFAOYSA-N 0 2 282.263 0.793 20 30 CCEDLN N#Cc1c(N)nn(C(=O)c2ccc3cccnc3c2O)c1N ZINC001149314968 800246949 /nfs/dbraw/zinc/24/69/49/800246949.db2.gz QYJJRSFXOINNKT-UHFFFAOYSA-N 0 2 294.274 0.861 20 30 CCEDLN Cc1ccc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001161974148 802260729 /nfs/dbraw/zinc/26/07/29/802260729.db2.gz AFQHBVHHNOZXNH-UHFFFAOYSA-N 0 2 256.265 0.997 20 30 CCEDLN N#Cc1ncccc1NS(=O)(=O)C1CCOCC1 ZINC001259907978 808798027 /nfs/dbraw/zinc/79/80/27/808798027.db2.gz OLCMAKWISYCTMW-UHFFFAOYSA-N 0 2 267.310 0.874 20 30 CCEDLN C=CCS(=O)(=O)Nc1nccnc1C(=O)OC ZINC001259922713 808803854 /nfs/dbraw/zinc/80/38/54/808803854.db2.gz SGTLCQIHTXGFDB-UHFFFAOYSA-N 0 2 257.271 0.191 20 30 CCEDLN N#CCN1CC[C@@H](Oc2[nH]c(=O)nc3ncsc32)C1 ZINC001227608767 805370934 /nfs/dbraw/zinc/37/09/34/805370934.db2.gz CUHLQKZXPIRGTI-SSDOTTSWSA-N 0 2 277.309 0.769 20 30 CCEDLN CCCS(=O)(=O)Nc1c(C#N)cnc2c(C#N)cnn21 ZINC001253626516 808097867 /nfs/dbraw/zinc/09/78/67/808097867.db2.gz JARQPFZJEZDNID-UHFFFAOYSA-N 0 2 290.308 0.624 20 30 CCEDLN C#CCN(C)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001262852418 809416672 /nfs/dbraw/zinc/41/66/72/809416672.db2.gz QKSJNOHMYXPPBZ-UHFFFAOYSA-N 0 2 251.681 0.323 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1ncccn1 ZINC001263382544 809515342 /nfs/dbraw/zinc/51/53/42/809515342.db2.gz ABBZZTSCUKDPRG-SNVBAGLBSA-N 0 2 283.291 0.734 20 30 CCEDLN Cc1nn(C)c(NS(=O)(=O)CC2(F)CC2)c1C#N ZINC000903642252 815471904 /nfs/dbraw/zinc/47/19/04/815471904.db2.gz MFWAXALWKQIJKD-UHFFFAOYSA-N 0 2 272.305 0.844 20 30 CCEDLN C=CC[N@H+]1CC[C@H](N(C)C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001033010819 818420292 /nfs/dbraw/zinc/42/02/92/818420292.db2.gz VUJRBNSZDHSNEF-JTQLQIEISA-N 0 2 264.329 0.756 20 30 CCEDLN C=CC[N@@H+]1CC[C@H](N(C)C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001033010819 818420293 /nfs/dbraw/zinc/42/02/93/818420293.db2.gz VUJRBNSZDHSNEF-JTQLQIEISA-N 0 2 264.329 0.756 20 30 CCEDLN C=C(C)C[C@@H](NC(C)=O)C(=O)N[C@@H](C)c1nn(C)cc1O ZINC001179926899 843081984 /nfs/dbraw/zinc/08/19/84/843081984.db2.gz PKTNQNJZXAXTRO-GXSJLCMTSA-N 0 2 294.355 0.774 20 30 CCEDLN N#Cc1cnc2ccnn2c1NS(=O)(=O)CCCF ZINC001189868554 845234619 /nfs/dbraw/zinc/23/46/19/845234619.db2.gz PIVHNKNJLKMQQU-UHFFFAOYSA-N 0 2 283.288 0.702 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NC(=O)c1cc(F)c(O)cc1F ZINC001192876058 845919247 /nfs/dbraw/zinc/91/92/47/845919247.db2.gz JGYZANAIUDOFQW-SECBINFHSA-N 0 2 284.218 0.855 20 30 CCEDLN CS(=O)(=O)c1ccc(NS(=O)(=O)CC#N)c(F)c1 ZINC001192972442 845958358 /nfs/dbraw/zinc/95/83/58/845958358.db2.gz YWPIVPFNSZYBOT-UHFFFAOYSA-N 0 2 292.313 0.494 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cc(F)ccc1CO ZINC001193150320 846006545 /nfs/dbraw/zinc/00/65/45/846006545.db2.gz WNBJOPVUDXEYSJ-ZETCQYMHSA-N 0 2 258.274 0.972 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cccc2c1N(C)C(=O)NC2 ZINC001193157817 846008743 /nfs/dbraw/zinc/00/87/43/846008743.db2.gz IOCQRKGFVXDWRX-QMMMGPOBSA-N 0 2 294.336 1.000 20 30 CCEDLN C=CC[NH+]1CCN(C(=O)c2cc(=O)n(C)[n-]2)CC1 ZINC001194201453 846239693 /nfs/dbraw/zinc/23/96/93/846239693.db2.gz ZXQLOGPZUZRDJN-UHFFFAOYSA-N 0 2 250.302 0.070 20 30 CCEDLN Cn1cnc(NS(=O)(=O)C2CCC(=O)CC2)c1C#N ZINC001194764117 846391373 /nfs/dbraw/zinc/39/13/73/846391373.db2.gz NXVKUVNVTMRQGL-UHFFFAOYSA-N 0 2 282.325 0.545 20 30 CCEDLN C=CC[C@@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(=O)OCC ZINC001116567007 855789379 /nfs/dbraw/zinc/78/93/79/855789379.db2.gz ARJWHPJRYLKYQE-HTQZYQBOSA-N 0 2 299.352 0.167 20 30 CCEDLN C=C(C)CCC(=O)N[C@@H](C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001282715638 891477554 /nfs/dbraw/zinc/47/75/54/891477554.db2.gz BKAUFTVVOSJUHC-JTQLQIEISA-N 0 2 293.371 0.803 20 30 CCEDLN CCOC(=O)c1cnn(C)c1NS(=O)(=O)[C@@H](C)C#N ZINC001193106903 900031690 /nfs/dbraw/zinc/03/16/90/900031690.db2.gz ZZGWJULKYRDXSV-ZETCQYMHSA-N 0 2 286.313 0.251 20 30 CCEDLN COc1ccc(OC)c(Cn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001412919199 902355716 /nfs/dbraw/zinc/35/57/16/902355716.db2.gz BGVVGAXFRAEETH-UHFFFAOYSA-N 0 2 287.275 0.474 20 30 CCEDLN C[C@H](C#N)CNC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001413809519 903682757 /nfs/dbraw/zinc/68/27/57/903682757.db2.gz WPLMAANOLCQOBG-BDAKNGLRSA-N 0 2 278.316 0.559 20 30 CCEDLN C=CCOC[C@H](NCc1[nH]c(C)c(C)[nH+]1)C(=O)[O-] ZINC001332422311 904111008 /nfs/dbraw/zinc/11/10/08/904111008.db2.gz GBDWWANCYDVZPS-JTQLQIEISA-N 0 2 253.302 0.772 20 30 CCEDLN C[C@H]1CC[C@H](CNc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001337145510 921199074 /nfs/dbraw/zinc/19/90/74/921199074.db2.gz NOAYWZLCZMQLLL-IUCAKERBSA-N 0 2 262.313 0.793 20 30 CCEDLN C[C@@H]1CC[C@H](CNc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001337145508 921199809 /nfs/dbraw/zinc/19/98/09/921199809.db2.gz NOAYWZLCZMQLLL-BDAKNGLRSA-N 0 2 262.313 0.793 20 30 CCEDLN CO[C@@H](CNc1[nH]c(=O)n(C)c(=O)c1C#N)C(C)C ZINC001337795719 921293764 /nfs/dbraw/zinc/29/37/64/921293764.db2.gz UXBAARSIRNKWNN-VIFPVBQESA-N 0 2 266.301 0.028 20 30 CCEDLN N#Cc1cc(C(=O)NCCCc2n[nH]c(=O)[nH]2)cs1 ZINC001306661895 908261354 /nfs/dbraw/zinc/26/13/54/908261354.db2.gz WTTRFWKJOVMEIT-UHFFFAOYSA-N 0 2 277.309 0.806 20 30 CCEDLN N#Cc1cnccc1SCc1cc(=O)n2[nH]c(N)nc2n1 ZINC001307368476 908308817 /nfs/dbraw/zinc/30/88/17/908308817.db2.gz KWEUENNTJOHHAO-UHFFFAOYSA-N 0 2 299.319 0.559 20 30 CCEDLN C#CCCNC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC001318448777 909760572 /nfs/dbraw/zinc/76/05/72/909760572.db2.gz LHAZNTHEINKUHB-UHFFFAOYSA-N 0 2 258.281 0.013 20 30 CCEDLN N#Cc1cc(CNC(=O)C[C@@H]2SC(=N)NC2=O)ccn1 ZINC001417753138 921593705 /nfs/dbraw/zinc/59/37/05/921593705.db2.gz BMEWBPMHBMODOZ-VIFPVBQESA-N 0 2 289.320 0.126 20 30 CCEDLN C/N=C1/NC(=O)[C@H](CC(=O)NCC(F)(F)F)S1 ZINC001321023910 911025569 /nfs/dbraw/zinc/02/55/69/911025569.db2.gz HYMHMSFRTZFQCQ-BYPYZUCNSA-N 0 2 269.248 0.272 20 30 CCEDLN CC(C)C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC001321683912 911434845 /nfs/dbraw/zinc/43/48/45/911434845.db2.gz VIKLGJBRJRZGON-ZRDIBKRKSA-N 0 2 251.286 0.285 20 30 CCEDLN C#CCONC(=O)Cc1c(C)nc(-c2ncccn2)[nH]c1=O ZINC001331222905 917193492 /nfs/dbraw/zinc/19/34/92/917193492.db2.gz QSQIPICWXVGEHE-UHFFFAOYSA-N 0 2 299.290 0.171 20 30 CCEDLN C=CC[C@H](NC(=O)/C=C(/C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001332135881 917896982 /nfs/dbraw/zinc/89/69/82/917896982.db2.gz MOBRTMUGIBQHPK-MMRAYRKESA-N 0 2 282.340 0.410 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)c2ccc(C(=O)[O-])o2)CC1 ZINC001332177697 917939093 /nfs/dbraw/zinc/93/90/93/917939093.db2.gz GTAQDTYFTNLLKJ-UHFFFAOYSA-N 0 2 276.292 0.759 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCC[C@H](F)C2)c(C#N)c1=O ZINC001336659853 920908409 /nfs/dbraw/zinc/90/84/09/920908409.db2.gz FTXNZUMJOAFEJQ-YUMQZZPRSA-N 0 2 266.276 0.638 20 30 CCEDLN N#C[C@@H](C(=O)c1cccn2c(=O)[nH]nc12)c1ccncn1 ZINC001344616839 923655119 /nfs/dbraw/zinc/65/51/19/923655119.db2.gz NPLGHGAUWWQTLE-SECBINFHSA-N 0 2 280.247 0.715 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1[C@@H]2C(=O)CC[C@H]12 ZINC001345062746 923780322 /nfs/dbraw/zinc/78/03/22/923780322.db2.gz VDUVQVSNFFWADH-GISOBZBCSA-N 0 2 271.276 0.537 20 30 CCEDLN CC[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccccn1 ZINC001421269666 924250934 /nfs/dbraw/zinc/25/09/34/924250934.db2.gz XAERLHKSRPCXKC-JTQLQIEISA-N 0 2 285.307 0.903 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCC(F)F)c(C#N)c1=O ZINC001348313097 924648828 /nfs/dbraw/zinc/64/88/28/924648828.db2.gz YMRVRRNRYUFVRL-UHFFFAOYSA-N 0 2 258.228 0.402 20 30 CCEDLN CCn1nc(C)c(Nc2[nH]c(=O)n(C)c(=O)c2C#N)c1C ZINC001413878080 926608344 /nfs/dbraw/zinc/60/83/44/926608344.db2.gz HFZVQMJLACQCKX-UHFFFAOYSA-N 0 2 288.311 0.522 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CCOc2ccccc2F)c1=O ZINC001363186508 928956091 /nfs/dbraw/zinc/95/60/91/928956091.db2.gz SUGMTDPSAVOQAY-UHFFFAOYSA-N 0 2 275.239 0.626 20 30 CCEDLN CS(=O)(=O)Cc1nnc(CNc2cccc(C#N)n2)[nH]1 ZINC001363766142 929555585 /nfs/dbraw/zinc/55/55/85/929555585.db2.gz ZZYFDHIKQDRUFY-UHFFFAOYSA-N 0 2 292.324 0.228 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1c[nH]nc1-c1cccnc1 ZINC001602695678 971311661 /nfs/dbraw/zinc/31/16/61/971311661.db2.gz PRARFTKWBGYIFS-UHFFFAOYSA-N 0 2 270.292 0.992 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1c[nH]nc1-c1cccnc1 ZINC001602695678 971311673 /nfs/dbraw/zinc/31/16/73/971311673.db2.gz PRARFTKWBGYIFS-UHFFFAOYSA-N 0 2 270.292 0.992 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC001588538490 958941573 /nfs/dbraw/zinc/94/15/73/958941573.db2.gz IUCLVVZJDVJIJS-NOZJJQNGSA-N 0 2 276.296 0.319 20 30 CCEDLN C[N@@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@@H]1CCC[C@@H]1C#N ZINC001604101986 972503284 /nfs/dbraw/zinc/50/32/84/972503284.db2.gz FPSUHICNZYIEQL-GMTAPVOTSA-N 0 2 265.313 0.296 20 30 CCEDLN C[N@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@@H]1CCC[C@@H]1C#N ZINC001604101986 972503296 /nfs/dbraw/zinc/50/32/96/972503296.db2.gz FPSUHICNZYIEQL-GMTAPVOTSA-N 0 2 265.313 0.296 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCN(C)C(=O)CNC(=O)[O-] ZINC001573338614 962877139 /nfs/dbraw/zinc/87/71/39/962877139.db2.gz FGAFEEQVNYUNBV-UHFFFAOYSA-N 0 2 263.725 0.397 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCN(C)C(=O)CNC(=O)[O-] ZINC001573338614 962877127 /nfs/dbraw/zinc/87/71/27/962877127.db2.gz FGAFEEQVNYUNBV-UHFFFAOYSA-N 0 2 263.725 0.397 20 30 CCEDLN C=C(Cl)C[NH+]1CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C1 ZINC001570999571 963208927 /nfs/dbraw/zinc/20/89/27/963208927.db2.gz IOFBYJCLJWRMTM-NXEZZACHSA-N 0 2 272.732 0.508 20 30 CCEDLN CC[C@H](C)[C@@H](NC(=O)C[NH+]1CCC(C#N)CC1)C(=O)[O-] ZINC001594892231 982294754 /nfs/dbraw/zinc/29/47/54/982294754.db2.gz PGLWVSDGDPFXNH-GXFFZTMASA-N 0 2 281.356 0.837 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC(=O)N(C)C)C1 ZINC001588664134 983798956 /nfs/dbraw/zinc/79/89/56/983798956.db2.gz SYFIGWIAESPUMN-UWVGGRQHSA-N 0 2 256.302 0.788 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](OC(=O)N(C)C)C1 ZINC001588664134 983798958 /nfs/dbraw/zinc/79/89/58/983798958.db2.gz SYFIGWIAESPUMN-UWVGGRQHSA-N 0 2 256.302 0.788 20 30 CCEDLN C=CC[N@@H+](C/C(C)=C/C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC001588824180 984296760 /nfs/dbraw/zinc/29/67/60/984296760.db2.gz XDWAPDMLANCPHY-HUYFXPKMSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C(C)=C/C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC001588824180 984296768 /nfs/dbraw/zinc/29/67/68/984296768.db2.gz XDWAPDMLANCPHY-HUYFXPKMSA-N 0 2 273.354 0.692 20 30 CCEDLN C[C@@]1(C#N)CC[N@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC001593743194 996366020 /nfs/dbraw/zinc/36/60/20/996366020.db2.gz QTMHSBOYQZIGJF-LBPRGKRZSA-N 0 2 263.301 0.141 20 30 CCEDLN C[C@@]1(C#N)CC[N@@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC001593743194 996366024 /nfs/dbraw/zinc/36/60/24/996366024.db2.gz QTMHSBOYQZIGJF-LBPRGKRZSA-N 0 2 263.301 0.141 20 30 CCEDLN C=CCN(C(=O)CSc1n[nH]c(=O)[nH]1)[C@@H](C)COC ZINC000617582120 365686885 /nfs/dbraw/zinc/68/68/85/365686885.db2.gz GZQPBVQHKGXKKS-QMMMGPOBSA-N 0 2 286.357 0.652 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cc(=O)[nH]cn1 ZINC000600827936 362075122 /nfs/dbraw/zinc/07/51/22/362075122.db2.gz YLIACBJRDDIXJE-UHFFFAOYSA-N 0 2 270.252 0.329 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)C1CN(CC(F)(F)F)C1 ZINC000601638711 362336115 /nfs/dbraw/zinc/33/61/15/362336115.db2.gz JUTFFJJUXUZRFD-UHFFFAOYSA-N 0 2 273.218 0.136 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CCc2cncn2C1 ZINC000601638154 362335518 /nfs/dbraw/zinc/33/55/18/362335518.db2.gz FEKUQSUREBIJTB-MRVPVSSYSA-N 0 2 256.269 0.101 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC[C@H](C)CO)cc1C#N ZINC000344145822 137180274 /nfs/dbraw/zinc/18/02/74/137180274.db2.gz WUVXWYXTOQZTAE-ZETCQYMHSA-N 0 2 281.337 0.739 20 30 CCEDLN C[C@H](C(=O)Nc1ccc2nn[nH]c2c1)n1cnc(C#N)n1 ZINC000337036067 355253632 /nfs/dbraw/zinc/25/36/32/355253632.db2.gz GNCOHUPIFDHCEY-SSDOTTSWSA-N 0 2 282.267 0.621 20 30 CCEDLN COCc1nc(S(=O)(=O)Cc2ccc(C#N)cc2)n[nH]1 ZINC000353907280 356313191 /nfs/dbraw/zinc/31/31/91/356313191.db2.gz WQHQWBWWOBDKNV-UHFFFAOYSA-N 0 2 292.320 0.797 20 30 CCEDLN COc1ccc(C#N)cc1NC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000354145639 356353487 /nfs/dbraw/zinc/35/34/87/356353487.db2.gz FGTWDZXDWROBPM-UHFFFAOYSA-N 0 2 288.267 0.712 20 30 CCEDLN Cn1c(C(=O)Nc2nc(C#N)c(C#N)[nH]2)ccc1[N+](=O)[O-] ZINC000355049412 356559841 /nfs/dbraw/zinc/55/98/41/356559841.db2.gz UJVUKZAGSVGHLG-UHFFFAOYSA-N 0 2 285.223 0.652 20 30 CCEDLN N#Cc1ccnc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000329059179 202172689 /nfs/dbraw/zinc/17/26/89/202172689.db2.gz JBROOCSVWCTJKD-SNVBAGLBSA-N 0 2 298.306 0.797 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCc3nccn3C2)c1C#N ZINC000377253004 357558125 /nfs/dbraw/zinc/55/81/25/357558125.db2.gz XOFMAZWJCLIDIL-SECBINFHSA-N 0 2 270.296 0.409 20 30 CCEDLN N#Cc1cccc(C(=O)N=c2cc(C(N)=O)[nH][nH]2)c1 ZINC000610872342 363623740 /nfs/dbraw/zinc/62/37/40/363623740.db2.gz KNGISZJIKZHHJF-UHFFFAOYSA-N 0 2 255.237 0.054 20 30 CCEDLN CCOc1nc(C(=O)N=c2[nH][nH]c(C)c2C#N)co1 ZINC000588718332 359334004 /nfs/dbraw/zinc/33/40/04/359334004.db2.gz QITDUZGWLXOPFF-UHFFFAOYSA-N 0 2 261.241 0.651 20 30 CCEDLN N#Cc1cc(F)c(C(=O)N=c2cc(C(N)=O)[nH][nH]2)c(F)c1 ZINC000611141790 363664444 /nfs/dbraw/zinc/66/44/44/363664444.db2.gz ZWAOBOXFNDFNTN-UHFFFAOYSA-N 0 2 291.217 0.333 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ccn(C3CCCC3)n2)c1=O ZINC000592354418 359823041 /nfs/dbraw/zinc/82/30/41/359823041.db2.gz VLDBJMVUSYWYEN-UHFFFAOYSA-N 0 2 285.307 0.768 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)cn1 ZINC000592796555 359939289 /nfs/dbraw/zinc/93/92/89/359939289.db2.gz ZYJONKHQEUDPFE-UHFFFAOYSA-N 0 2 298.306 0.797 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2Cc3cccc(C#N)c3C2)s1 ZINC000593887793 360194987 /nfs/dbraw/zinc/19/49/87/360194987.db2.gz CHBVSOYKWHAIFI-UHFFFAOYSA-N 0 2 299.359 0.958 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N([C@@H](C)C#N)C2CC2)s1 ZINC000598134652 361341096 /nfs/dbraw/zinc/34/10/96/361341096.db2.gz XVDJJQACRVTGJV-ZETCQYMHSA-N 0 2 265.342 0.447 20 30 CCEDLN N#Cc1nc(NC(=O)c2cnc3n2CCC3)[nH]c1C#N ZINC000598661198 361474987 /nfs/dbraw/zinc/47/49/87/361474987.db2.gz HSENACCWSIYLPK-UHFFFAOYSA-N 0 2 267.252 0.548 20 30 CCEDLN CN1C[C@@H](C(=O)N=c2[nH][nH]cc2C#N)c2ccccc2C1=O ZINC000598911372 361530653 /nfs/dbraw/zinc/53/06/53/361530653.db2.gz COQMHWPYVMMKRG-GFCCVEGCSA-N 0 2 295.302 0.511 20 30 CCEDLN C=C(C)C[C@@H](NC(C)=O)C(=O)N=c1cc(C)c(C)n[nH]1 ZINC000622803824 367369196 /nfs/dbraw/zinc/36/91/96/367369196.db2.gz WEQUKRUAHBDGOO-GFCCVEGCSA-N 0 2 276.340 0.925 20 30 CCEDLN C=CC(C)(C)CCNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000627685980 369076579 /nfs/dbraw/zinc/07/65/79/369076579.db2.gz OYQAENGZFJEMTF-UHFFFAOYSA-N 0 2 293.371 0.938 20 30 CCEDLN C#CCONC(=O)CNC(=O)CCc1ccc(C)cc1 ZINC000291186847 388918965 /nfs/dbraw/zinc/91/89/65/388918965.db2.gz GEUZREXIFOJGQP-UHFFFAOYSA-N 0 2 274.320 0.725 20 30 CCEDLN Cc1c(C#N)cccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000338145215 389079103 /nfs/dbraw/zinc/07/91/03/389079103.db2.gz ZZQIJSDVXOWOAF-UHFFFAOYSA-N 0 2 257.253 0.620 20 30 CCEDLN Cc1[nH]nc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1C ZINC000355530279 389090095 /nfs/dbraw/zinc/09/00/95/389090095.db2.gz ASKKTIURGDMCSA-UHFFFAOYSA-N 0 2 255.241 0.745 20 30 CCEDLN N#C[C@@]1(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CCOC1 ZINC000358436881 389150312 /nfs/dbraw/zinc/15/03/12/389150312.db2.gz CYFKKJSYUSTTFZ-LBPRGKRZSA-N 0 2 277.236 0.713 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCC(=O)[C@H](C)C2)c1C#N ZINC000357262430 389132586 /nfs/dbraw/zinc/13/25/86/389132586.db2.gz SDIQNBTYJXMRIN-APPZFPTMSA-N 0 2 260.297 0.956 20 30 CCEDLN COc1cnc(NS(=O)(=O)c2ccc(C#N)o2)nc1 ZINC000342587059 389225458 /nfs/dbraw/zinc/22/54/58/389225458.db2.gz LBOTUOIEGNHQDF-UHFFFAOYSA-N 0 2 280.265 0.751 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)NC(=O)C2CCCC2)c1 ZINC000408490093 389368039 /nfs/dbraw/zinc/36/80/39/389368039.db2.gz YNIKXKGLBRMZIA-UHFFFAOYSA-N 0 2 279.321 0.948 20 30 CCEDLN N#Cc1ccc(C[C@H](C#N)C(=O)N=c2ccc(=O)[nH][nH]2)cc1 ZINC000348510124 389380474 /nfs/dbraw/zinc/38/04/74/389380474.db2.gz LUNBLRIFVGRRRD-GFCCVEGCSA-N 0 2 293.286 0.797 20 30 CCEDLN C=CCCn1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)nn1 ZINC000425288143 389643535 /nfs/dbraw/zinc/64/35/35/389643535.db2.gz XNOLPQNPKRFBOI-UHFFFAOYSA-N 0 2 271.284 0.432 20 30 CCEDLN CCOC(=O)Cn1cnc(=NC(=O)N(CC)CCC#N)[nH]1 ZINC000425699414 389655515 /nfs/dbraw/zinc/65/55/15/389655515.db2.gz IAFHPNLAMWPLJG-UHFFFAOYSA-N 0 2 294.315 0.031 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000426856647 389679701 /nfs/dbraw/zinc/67/97/01/389679701.db2.gz LPBPWYSSSJIPOG-SSDOTTSWSA-N 0 2 290.279 0.021 20 30 CCEDLN Cn1nccc1-c1ccc(=NC(=O)N2CC(C)(C#N)C2)[nH]n1 ZINC000417304769 389809408 /nfs/dbraw/zinc/80/94/08/389809408.db2.gz UZBUAZHNIXGYMS-UHFFFAOYSA-N 0 2 297.322 0.676 20 30 CCEDLN C=C[C@H](C)NC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000433682899 389917424 /nfs/dbraw/zinc/91/74/24/389917424.db2.gz ARAQBAPXCMVVAC-VIFPVBQESA-N 0 2 272.312 0.995 20 30 CCEDLN Cc1cc(=O)c(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)c[nH]1 ZINC000582114352 390261178 /nfs/dbraw/zinc/26/11/78/390261178.db2.gz KRAKYEWYACWAJM-UHFFFAOYSA-N 0 2 283.291 0.830 20 30 CCEDLN CC(=O)N[C@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)C(C)C ZINC000571237672 390727522 /nfs/dbraw/zinc/72/75/22/390727522.db2.gz NYAMAAJIXNELMK-NSHDSACASA-N 0 2 289.339 0.680 20 30 CCEDLN CCCCc1noc(Cn2c(=O)[nH]cc(C#N)c2=O)n1 ZINC000572959835 390813448 /nfs/dbraw/zinc/81/34/48/390813448.db2.gz DYLOPXMMWANIFA-UHFFFAOYSA-N 0 2 275.268 0.182 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3c(cnn3C)c2)c1C#N ZINC000577886026 390851552 /nfs/dbraw/zinc/85/15/52/390851552.db2.gz HGDDLCYSISVEJT-UHFFFAOYSA-N 0 2 281.279 0.546 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc([N+](=O)[O-])c[nH]c2=O)c1C#N ZINC000357248948 144073560 /nfs/dbraw/zinc/07/35/60/144073560.db2.gz WNGVNLWXPLQVPR-UHFFFAOYSA-N 0 2 288.223 0.273 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCC(=O)[C@@H](C)C2)c1C#N ZINC000357262433 144075856 /nfs/dbraw/zinc/07/58/56/144075856.db2.gz SDIQNBTYJXMRIN-CBAPKCEASA-N 0 2 260.297 0.956 20 30 CCEDLN C=CCC(CC=C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650817424 397766207 /nfs/dbraw/zinc/76/62/07/397766207.db2.gz BWFUINNEVMDCTD-UHFFFAOYSA-N 0 2 274.324 0.965 20 30 CCEDLN N#Cc1ccncc1C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000575126380 335069938 /nfs/dbraw/zinc/06/99/38/335069938.db2.gz AJUZVUYZFPAEHI-JTQLQIEISA-N 0 2 298.306 0.797 20 30 CCEDLN N#Cc1ccncc1C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000575126381 335069953 /nfs/dbraw/zinc/06/99/53/335069953.db2.gz AJUZVUYZFPAEHI-SNVBAGLBSA-N 0 2 298.306 0.797 20 30 CCEDLN N#Cc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC000022175412 171370282 /nfs/dbraw/zinc/37/02/82/171370282.db2.gz MBYXRMYQQXKNRG-LBPRGKRZSA-N 0 2 284.275 0.707 20 30 CCEDLN N#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC000022175412 171370284 /nfs/dbraw/zinc/37/02/84/171370284.db2.gz MBYXRMYQQXKNRG-LBPRGKRZSA-N 0 2 284.275 0.707 20 30 CCEDLN N#CCC1(O)CN(C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000331951706 228141401 /nfs/dbraw/zinc/14/14/01/228141401.db2.gz KSTJFDUNRNGEED-UHFFFAOYSA-N 0 2 268.219 0.771 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc(F)cn2)[nH]c1C#N ZINC000182718079 260094193 /nfs/dbraw/zinc/09/41/93/260094193.db2.gz PXEUGZIWSAJDRB-UHFFFAOYSA-N 0 2 256.200 0.939 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000356865353 266197671 /nfs/dbraw/zinc/19/76/71/266197671.db2.gz VQILYONONVITGT-SSDOTTSWSA-N 0 2 252.226 0.577 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2C[C@]23CCOC3)[nH]c1C#N ZINC000368128953 303216638 /nfs/dbraw/zinc/21/66/38/303216638.db2.gz LNGPOILKELZPGN-KRTXAFLBSA-N 0 2 257.253 0.518 20 30 CCEDLN C=CCn1c(SCc2cn(C)nn2)n[n-]c1=[NH2+] ZINC000536376510 327232967 /nfs/dbraw/zinc/23/29/67/327232967.db2.gz AEVJMKJUIFVNQA-UHFFFAOYSA-N 0 2 251.319 0.297 20 30 CCEDLN Cn1cc(NS(=O)(=O)Cc2ccc(CC#N)cc2)nn1 ZINC000564972668 327296600 /nfs/dbraw/zinc/29/66/00/327296600.db2.gz MTBLURIFXOEHJM-UHFFFAOYSA-N 0 2 291.336 0.823 20 30 CCEDLN CC(C)CN(C(=O)Cn1c(=O)[nH]cc(C#N)c1=O)C1CC1 ZINC000584409492 329459753 /nfs/dbraw/zinc/45/97/53/329459753.db2.gz DEGJYVGDZGZTAS-UHFFFAOYSA-N 0 2 290.323 0.055 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000491653390 332266052 /nfs/dbraw/zinc/26/60/52/332266052.db2.gz NTUYVIAWRUSCGZ-VIFPVBQESA-N 0 2 276.248 0.775 20 30 CCEDLN C#C[C@H](CC)NC(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000491732751 332314041 /nfs/dbraw/zinc/31/40/41/332314041.db2.gz CGXQJGZGJQQXPC-SNVBAGLBSA-N 0 2 284.323 0.832 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2(C(=O)NC3CC3)CCC2)c1C#N ZINC000575775063 335114136 /nfs/dbraw/zinc/11/41/36/335114136.db2.gz SZLSTCUZMQIUBJ-UHFFFAOYSA-N 0 2 287.323 0.399 20 30 CCEDLN CC[C@@](C)(C#N)NC(=O)Cc1n[nH]c(=NC)s1 ZINC000544738796 333944854 /nfs/dbraw/zinc/94/48/54/333944854.db2.gz JMYNAQSSCHGEMC-JTQLQIEISA-N 0 2 253.331 0.353 20 30 CCEDLN N#Cc1cccc(-c2cc(C(=O)NN3CN=NC3=O)on2)c1 ZINC000790912755 581202393 /nfs/dbraw/zinc/20/23/93/581202393.db2.gz UTAQROBLZKRTJB-UHFFFAOYSA-N 0 2 296.246 0.894 20 30 CCEDLN C#C[C@H](CCC)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000791746736 581232576 /nfs/dbraw/zinc/23/25/76/581232576.db2.gz SLLHPOVUMYRQJT-SFYZADRCSA-N 0 2 253.327 0.461 20 30 CCEDLN Cc1nnc(S)n(N=C[C@@H]2CCSC2)c1=O ZINC000782133554 581289800 /nfs/dbraw/zinc/28/98/00/581289800.db2.gz ZORMILRLQPNITO-ZETCQYMHSA-N 0 2 256.356 0.822 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000786462042 581441679 /nfs/dbraw/zinc/44/16/79/581441679.db2.gz KSNLPAGCTJAOCS-UHFFFAOYSA-N 0 2 292.320 0.513 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@H]1CCCO1 ZINC000770730034 581765095 /nfs/dbraw/zinc/76/50/95/581765095.db2.gz HQIWGFRMONNDDI-ZJUUUORDSA-N 0 2 261.281 0.881 20 30 CCEDLN CCCC(=O)NCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770861979 581775644 /nfs/dbraw/zinc/77/56/44/581775644.db2.gz KWOIHQCBEAAGQQ-SECBINFHSA-N 0 2 276.296 0.228 20 30 CCEDLN COCC#CCOC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000759130690 581783708 /nfs/dbraw/zinc/78/37/08/581783708.db2.gz RXWVWZIISIZMIE-UHFFFAOYSA-N 0 2 281.230 0.637 20 30 CCEDLN C#CCSCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742699507 581792499 /nfs/dbraw/zinc/79/24/99/581792499.db2.gz ZHVGNFFKRPTVBV-ZETCQYMHSA-N 0 2 271.367 0.025 20 30 CCEDLN C#CCCCC(=O)NS(=O)(=O)c1cnn(C)c1 ZINC000759426154 581798358 /nfs/dbraw/zinc/79/83/58/581798358.db2.gz NLYWVJOHMYIRBN-UHFFFAOYSA-N 0 2 255.299 0.029 20 30 CCEDLN CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737121061 581911238 /nfs/dbraw/zinc/91/12/38/581911238.db2.gz CWFUFWRKOMCVCZ-LBPRGKRZSA-N 0 2 261.281 0.410 20 30 CCEDLN COc1ccc([C@H]([NH2+]CC(=O)NCCC#N)C(=O)[O-])cc1 ZINC000737970043 582011071 /nfs/dbraw/zinc/01/10/71/582011071.db2.gz HXVZKFSCIDPNPA-ZDUSSCGKSA-N 0 2 291.307 0.440 20 30 CCEDLN Cc1nnc(NN=C(CO)c2ccc(F)cc2F)[nH]c1=O ZINC000749604974 582014322 /nfs/dbraw/zinc/01/43/22/582014322.db2.gz FIVQMYAEHMCMBJ-UHFFFAOYSA-N 0 2 295.249 0.972 20 30 CCEDLN N#Cc1cccc(OCC[N@@H+]2CCO[C@@H](C(=O)[O-])C2)c1 ZINC000738433831 582049118 /nfs/dbraw/zinc/04/91/18/582049118.db2.gz LZLYSPHLLMKEOO-CYBMUJFWSA-N 0 2 276.292 0.722 20 30 CCEDLN N#Cc1cccc(OCC[N@H+]2CCO[C@@H](C(=O)[O-])C2)c1 ZINC000738433831 582049121 /nfs/dbraw/zinc/04/91/21/582049121.db2.gz LZLYSPHLLMKEOO-CYBMUJFWSA-N 0 2 276.292 0.722 20 30 CCEDLN C=CCNC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000738492420 582056100 /nfs/dbraw/zinc/05/61/00/582056100.db2.gz QWCCDUCERUMQBM-UHFFFAOYSA-N 0 2 255.318 0.363 20 30 CCEDLN N#Cc1ccc(CSCC(=O)NOCCO)cc1 ZINC000776585454 582082185 /nfs/dbraw/zinc/08/21/85/582082185.db2.gz SFBQZAGSZFJPCD-UHFFFAOYSA-N 0 2 266.322 0.832 20 30 CCEDLN C[C@@H](CN(C)c1[nH+]cnc2c1cnn2CCC#N)C(=O)[O-] ZINC000833516837 605061299 /nfs/dbraw/zinc/06/12/99/605061299.db2.gz YYMOICBFUCWGBH-VIFPVBQESA-N 0 2 288.311 0.897 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC[C@@H](CNC(=O)c2[nH]ncc2F)C1 ZINC000983211997 617290794 /nfs/dbraw/zinc/29/07/94/617290794.db2.gz MDTVREPWPKCYFM-IUCAKERBSA-N 0 2 293.302 0.287 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1ncc(OC)cn1 ZINC000820802673 612985445 /nfs/dbraw/zinc/98/54/45/612985445.db2.gz XZGNIEWVBBUIJT-UHFFFAOYSA-N 0 2 255.299 0.640 20 30 CCEDLN C#CCONC(=O)[C@H]1CN(C)C(=O)c2ccccc21 ZINC000812784440 612993129 /nfs/dbraw/zinc/99/31/29/612993129.db2.gz OBBFATHCPRTOBJ-LBPRGKRZSA-N 0 2 258.277 0.537 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H](CC)[N@@H+]1CCO[C@@H](CC)C1)C(=O)[O-] ZINC000910050098 613068533 /nfs/dbraw/zinc/06/85/33/613068533.db2.gz FFOPDINNDORIPK-RWMBFGLXSA-N 0 2 296.367 0.469 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H](CC)[N@H+]1CCO[C@@H](CC)C1)C(=O)[O-] ZINC000910050098 613068535 /nfs/dbraw/zinc/06/85/35/613068535.db2.gz FFOPDINNDORIPK-RWMBFGLXSA-N 0 2 296.367 0.469 20 30 CCEDLN C#C[C@@H]1CCCCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000890647458 613101482 /nfs/dbraw/zinc/10/14/82/613101482.db2.gz FUNYURRWOIUBDF-RKDXNWHRSA-N 0 2 265.338 0.557 20 30 CCEDLN C#Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000843877192 613169501 /nfs/dbraw/zinc/16/95/01/613169501.db2.gz CTUMICBCNKWARO-NSHDSACASA-N 0 2 297.318 0.906 20 30 CCEDLN C=C(C)CONC(=O)CS[C@H]1CCS(=O)(=O)C1 ZINC000846540456 613352479 /nfs/dbraw/zinc/35/24/79/613352479.db2.gz WELKEOBGAFKKGA-VIFPVBQESA-N 0 2 279.383 0.531 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910291763 613356044 /nfs/dbraw/zinc/35/60/44/613356044.db2.gz AUKCNQZFQQWCQM-ZYHUDNBSSA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(Cl)C[C@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000910272831 613390505 /nfs/dbraw/zinc/39/05/05/613390505.db2.gz WUYVYQMCDSLXBF-VIFPVBQESA-N 0 2 271.704 0.985 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909713523 613589851 /nfs/dbraw/zinc/58/98/51/613589851.db2.gz FTWGMMKJWMSODR-QWRGUYRKSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CC[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000833375416 613647246 /nfs/dbraw/zinc/64/72/46/613647246.db2.gz WKGHBGTZCRDOBP-OLZOCXBDSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000833375416 613647247 /nfs/dbraw/zinc/64/72/47/613647247.db2.gz WKGHBGTZCRDOBP-OLZOCXBDSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CCC#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000816803313 613648947 /nfs/dbraw/zinc/64/89/47/613648947.db2.gz WKFCUULNGJPLHU-QMMMGPOBSA-N 0 2 266.326 0.471 20 30 CCEDLN CC(C)(CNC(=O)[C@@](C)(C#N)CC(=O)[O-])[NH+]1CCOCC1 ZINC000819833907 614106489 /nfs/dbraw/zinc/10/64/89/614106489.db2.gz KGJVONAHQOAGIY-CQSZACIVSA-N 0 2 297.355 0.218 20 30 CCEDLN CC[S@@](C)(=O)=NS(=O)(=O)N[C@@H](C#N)C(C)C ZINC000906065956 616011885 /nfs/dbraw/zinc/01/18/85/616011885.db2.gz WAEAQHWPYDEYPE-VXJOIVPMSA-N 0 2 267.376 0.487 20 30 CCEDLN COC(=O)C[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122498293 616631256 /nfs/dbraw/zinc/63/12/56/616631256.db2.gz TWKUWLPIEPTKAK-RKDXNWHRSA-N 0 2 277.280 0.511 20 30 CCEDLN C#CC[NH+]1CCCC[C@H]1CNC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC001024807274 623449418 /nfs/dbraw/zinc/44/94/18/623449418.db2.gz AZYWDEPSAYSXIC-GJZGRUSLSA-N 0 2 293.411 0.311 20 30 CCEDLN N#CCNC1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000996617613 638824888 /nfs/dbraw/zinc/82/48/88/638824888.db2.gz CAWJJMHAIVRPNT-QMMMGPOBSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCNC1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000996617613 638824889 /nfs/dbraw/zinc/82/48/89/638824889.db2.gz CAWJJMHAIVRPNT-QMMMGPOBSA-N 0 2 267.226 0.991 20 30 CCEDLN O=C([O-])c1ccc(N[NH2+]C2=CC(=O)N3CCC[C@@H]23)cn1 ZINC000835010031 642646232 /nfs/dbraw/zinc/64/62/32/642646232.db2.gz LXFGWJXWPIJILX-NSHDSACASA-N 0 2 274.280 0.942 20 30 CCEDLN C[C@@]1(C(=O)NOc2cccc(C#N)c2)CCC(=O)NC1 ZINC000870690903 646017368 /nfs/dbraw/zinc/01/73/68/646017368.db2.gz WICKUVVWSOBZMG-CQSZACIVSA-N 0 2 273.292 0.885 20 30 CCEDLN N#Cc1ccc(C[NH+]2CC(N3CCOCC3)C2)c(O)c1 ZINC001233386283 806051738 /nfs/dbraw/zinc/05/17/38/806051738.db2.gz NNASBCFCTRGIQI-UHFFFAOYSA-N 0 2 273.336 0.780 20 30 CCEDLN N#Cc1cc(N)c(NC(=O)[C@H]([NH3+])Cc2c[nH+]c[nH]2)cc1C#N ZINC001218986752 804175272 /nfs/dbraw/zinc/17/52/72/804175272.db2.gz CJLQCUQNZHXHLA-GFCCVEGCSA-N 0 2 295.306 0.244 20 30 CCEDLN C=CCCCO[C@@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001224510771 805043575 /nfs/dbraw/zinc/04/35/75/805043575.db2.gz DJFZFEPURGHCSV-LBPRGKRZSA-N 0 2 293.385 0.558 20 30 CCEDLN C=C[C@H](Oc1[nH]c(=O)nc2nc[nH]c21)C(=O)OC ZINC001227071391 805318166 /nfs/dbraw/zinc/31/81/66/805318166.db2.gz XPDLQYORRRPDJY-YFKPBYRVSA-N 0 2 250.214 0.165 20 30 CCEDLN C=C[C@H](O)CNc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 ZINC001253592513 808094348 /nfs/dbraw/zinc/09/43/48/808094348.db2.gz QMAVHWHYJGXFGJ-QMMMGPOBSA-N 0 2 299.290 0.932 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2cccnc2)CCC1=O ZINC001259605673 808762872 /nfs/dbraw/zinc/76/28/72/808762872.db2.gz SDMORPNWZYAUPA-VIFPVBQESA-N 0 2 265.294 0.185 20 30 CCEDLN N#CCN[C@@H]1CCCCCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC001088390873 814667068 /nfs/dbraw/zinc/66/70/68/814667068.db2.gz XSBOBVXQFJNZFR-GFCCVEGCSA-N 0 2 275.356 0.837 20 30 CCEDLN CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)[NH+]2CCCC2)C1 ZINC001077503892 816324087 /nfs/dbraw/zinc/32/40/87/816324087.db2.gz KMPUWXHKUCPJQJ-ZIAGYGMSSA-N 0 2 293.411 0.045 20 30 CCEDLN C#CCN1C[C@@H](NC(=O)C(F)C(F)(F)F)[C@H](OC)C1 ZINC001212303683 817359233 /nfs/dbraw/zinc/35/92/33/817359233.db2.gz JMGFDJXTEOYVPC-HLTSFMKQSA-N 0 2 282.237 0.335 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)C(F)C(F)(F)F)CCO1 ZINC001273261132 821479825 /nfs/dbraw/zinc/47/98/25/821479825.db2.gz PUFCRRFEWSBXCJ-YUMQZZPRSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)[C@H](F)C(F)(F)F)CCO1 ZINC001273261132 821479831 /nfs/dbraw/zinc/47/98/31/821479831.db2.gz PUFCRRFEWSBXCJ-YUMQZZPRSA-N 0 2 283.225 0.227 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nnc(C)c(C)c1C#N ZINC001170367047 837312427 /nfs/dbraw/zinc/31/24/27/837312427.db2.gz YZMZZIKPWVAIDA-SNVBAGLBSA-N 0 2 259.269 0.832 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nnc(C)c(C)c1C#N ZINC001170367047 837312438 /nfs/dbraw/zinc/31/24/38/837312438.db2.gz YZMZZIKPWVAIDA-SNVBAGLBSA-N 0 2 259.269 0.832 20 30 CCEDLN N#Cc1ccc(NCCNC(=O)C(F)C(F)(F)F)nn1 ZINC001094182809 841553827 /nfs/dbraw/zinc/55/38/27/841553827.db2.gz OCTHHTSNCZTVPS-QMMMGPOBSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1ccc(NCCNC(=O)[C@H](F)C(F)(F)F)nn1 ZINC001094182809 841553836 /nfs/dbraw/zinc/55/38/36/841553836.db2.gz OCTHHTSNCZTVPS-QMMMGPOBSA-N 0 2 291.208 0.777 20 30 CCEDLN C[C@H](Cc1ccc(C#N)cc1)[NH2+]CS(=O)(=O)[O-] ZINC001172302142 841916058 /nfs/dbraw/zinc/91/60/58/841916058.db2.gz FAYFLUMIKHBPSI-SECBINFHSA-N 0 2 254.311 0.924 20 30 CCEDLN N#Cc1ccccc1C1(C(=O)NCc2n[nH]c(=O)[nH]2)CC1 ZINC001183292738 844000859 /nfs/dbraw/zinc/00/08/59/844000859.db2.gz FHYTVOPYZJSWLW-UHFFFAOYSA-N 0 2 283.291 0.730 20 30 CCEDLN COC(=O)CCS(=O)(=O)Nc1ccc(C#N)cc1O ZINC001188387847 844876938 /nfs/dbraw/zinc/87/69/38/844876938.db2.gz CTEAZKUREPGSFT-UHFFFAOYSA-N 0 2 284.293 0.569 20 30 CCEDLN C=CCC1(S(=O)(=O)Nc2nccn3cnnc23)CC1 ZINC001190773084 845494886 /nfs/dbraw/zinc/49/48/86/845494886.db2.gz RBCPRRVBACYRCJ-UHFFFAOYSA-N 0 2 279.325 0.975 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2cnccc2Cl)CCC1=O ZINC001192877321 845920446 /nfs/dbraw/zinc/92/04/46/845920446.db2.gz XCTMLDVZDMYRIE-MRVPVSSYSA-N 0 2 299.739 0.838 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NC(=O)c1ccc(O)c(F)c1F ZINC001192841798 845920563 /nfs/dbraw/zinc/92/05/63/845920563.db2.gz BSBXISCDXOQXNI-SSDOTTSWSA-N 0 2 284.218 0.855 20 30 CCEDLN COC(=O)c1cncc(NS(=O)(=O)CC#N)c1 ZINC001192938428 845941962 /nfs/dbraw/zinc/94/19/62/845941962.db2.gz COPFQQWGFYJATI-UHFFFAOYSA-N 0 2 255.255 0.133 20 30 CCEDLN COC(=O)c1cncc(NS(=O)(=O)[C@H](C)C#N)c1 ZINC001193104075 845978514 /nfs/dbraw/zinc/97/85/14/845978514.db2.gz FMFNMIJGKCVAGC-SSDOTTSWSA-N 0 2 269.282 0.522 20 30 CCEDLN CCOC(=O)c1cncc(NS(=O)(=O)[C@H](C)C#N)c1 ZINC001193105335 845979286 /nfs/dbraw/zinc/97/92/86/845979286.db2.gz UWPVOXNWKICGAG-MRVPVSSYSA-N 0 2 283.309 0.912 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2nnccc2C#N)[nH]n1 ZINC001194282287 846264350 /nfs/dbraw/zinc/26/43/50/846264350.db2.gz GPCQKVAEFVWPKL-UHFFFAOYSA-N 0 2 272.224 0.110 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2nnccc2C#N)n[nH]1 ZINC001194282287 846264359 /nfs/dbraw/zinc/26/43/59/846264359.db2.gz GPCQKVAEFVWPKL-UHFFFAOYSA-N 0 2 272.224 0.110 20 30 CCEDLN CCc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1C#N ZINC001197292141 846893470 /nfs/dbraw/zinc/89/34/70/846893470.db2.gz MGXXKKOJBOOJTE-UHFFFAOYSA-N 0 2 271.280 0.874 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)Cc2cccnc2)CCC1=O ZINC001197444362 846903023 /nfs/dbraw/zinc/90/30/23/846903023.db2.gz SGEGZEOFSRAILK-NSHDSACASA-N 0 2 279.321 0.326 20 30 CCEDLN C#CC[N@H+]1CC[C@@H]2[C@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422329 852268424 /nfs/dbraw/zinc/26/84/24/852268424.db2.gz HTWPHVKTXJCPPH-VXGBXAGGSA-N 0 2 288.351 0.736 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H]2[C@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422329 852268426 /nfs/dbraw/zinc/26/84/26/852268426.db2.gz HTWPHVKTXJCPPH-VXGBXAGGSA-N 0 2 288.351 0.736 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1(NC(=O)C(F)C(F)(F)F)CC1 ZINC001393816090 912778856 /nfs/dbraw/zinc/77/88/56/912778856.db2.gz IEVRWWVUVFEWJX-NKWVEPMBSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1(NC(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001393816090 912778863 /nfs/dbraw/zinc/77/88/63/912778863.db2.gz IEVRWWVUVFEWJX-NKWVEPMBSA-N 0 2 295.236 0.811 20 30 CCEDLN N#CCN1CCC[C@H]1CNC(=O)C(F)C(F)(F)F ZINC001481040907 892107162 /nfs/dbraw/zinc/10/71/62/892107162.db2.gz ZGTFALCGQJZZGY-YUMQZZPRSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN1CCC[C@H]1CNC(=O)[C@H](F)C(F)(F)F ZINC001481040907 892107171 /nfs/dbraw/zinc/10/71/71/892107171.db2.gz ZGTFALCGQJZZGY-YUMQZZPRSA-N 0 2 267.226 0.991 20 30 CCEDLN C=CCSCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337848131 921298669 /nfs/dbraw/zinc/29/86/69/921298669.db2.gz VAHDAHZZDQSFAS-UHFFFAOYSA-N 0 2 266.326 0.276 20 30 CCEDLN C=C[C@H](CC)CC(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492381550 907889236 /nfs/dbraw/zinc/88/92/36/907889236.db2.gz NAICESRBVKIJLZ-SNVBAGLBSA-N 0 2 281.360 0.661 20 30 CCEDLN C=C[C@H](CC)CC(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001492381550 907889247 /nfs/dbraw/zinc/88/92/47/907889247.db2.gz NAICESRBVKIJLZ-SNVBAGLBSA-N 0 2 281.360 0.661 20 30 CCEDLN CC#CCCCC(=O)NCc1nnc(CS(C)(=O)=O)[nH]1 ZINC001304087548 908143986 /nfs/dbraw/zinc/14/39/86/908143986.db2.gz XJNSLXXULAHNIM-UHFFFAOYSA-N 0 2 298.368 0.159 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC001417611227 921453211 /nfs/dbraw/zinc/45/32/11/921453211.db2.gz RPFHESGKSSYIAS-SNVBAGLBSA-N 0 2 285.307 0.982 20 30 CCEDLN C/N=C1/NC(=O)[C@@H](CC(=O)NCC(F)(F)F)S1 ZINC001321023911 911026762 /nfs/dbraw/zinc/02/67/62/911026762.db2.gz HYMHMSFRTZFQCQ-SCSAIBSYSA-N 0 2 269.248 0.272 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC001339539453 921757193 /nfs/dbraw/zinc/75/71/93/921757193.db2.gz MJWJYNPMZKCCKM-NXEZZACHSA-N 0 2 270.354 0.016 20 30 CCEDLN CC(C)[C@@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336471692 920791702 /nfs/dbraw/zinc/79/17/02/920791702.db2.gz PAAZTFZNDRNZGL-MRVPVSSYSA-N 0 2 250.302 0.426 20 30 CCEDLN N#CCc1ccccc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001418619581 922312142 /nfs/dbraw/zinc/31/21/42/922312142.db2.gz HTFFCYWJAPQVJQ-UHFFFAOYSA-N 0 2 284.275 0.884 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@H](O)c2ccccc2)c(C#N)c1=O ZINC001421040730 924110029 /nfs/dbraw/zinc/11/00/29/924110029.db2.gz RLZHXQJMFHKBJI-NSHDSACASA-N 0 2 286.291 0.091 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC001354046437 925996562 /nfs/dbraw/zinc/99/65/62/925996562.db2.gz BJTFMENLQFUQPX-VHSXEESVSA-N 0 2 263.297 0.591 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001416119738 926316871 /nfs/dbraw/zinc/31/68/71/926316871.db2.gz JJMXJLNXAPENHI-POYBYMJQSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1CN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001416119738 926316877 /nfs/dbraw/zinc/31/68/77/926316877.db2.gz JJMXJLNXAPENHI-POYBYMJQSA-N 0 2 295.236 0.621 20 30 CCEDLN Cn1ccnc1C(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC001357688819 926587512 /nfs/dbraw/zinc/58/75/12/926587512.db2.gz IEZYXSLOKCRFOF-SECBINFHSA-N 0 2 283.291 0.768 20 30 CCEDLN COC(=O)c1cc(Cn2c(=O)[nH]cc(C#N)c2=O)oc1C ZINC001413928469 926925284 /nfs/dbraw/zinc/92/52/84/926925284.db2.gz HUANMLNTDVYFCD-UHFFFAOYSA-N 0 2 289.247 0.145 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ncccc2C(F)(F)F)c1=O ZINC001413930149 926926539 /nfs/dbraw/zinc/92/65/39/926926539.db2.gz NCBPKOPIEUDBBL-UHFFFAOYSA-N 0 2 296.208 0.870 20 30 CCEDLN CC[C@@H](C)C[C@@H](CO)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413893704 926949794 /nfs/dbraw/zinc/94/97/94/926949794.db2.gz NPECIYUMXJKTGT-BDAKNGLRSA-N 0 2 280.328 0.154 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCc3cc(O)ccc3C2)c(C#N)c1=O ZINC001363179774 928949406 /nfs/dbraw/zinc/94/94/06/928949406.db2.gz TVJYGQYYFUVHCV-UHFFFAOYSA-N 0 2 298.302 0.214 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@H](C(=O)[O-])C[C@H](C)C2)c1=S ZINC001602731205 971412405 /nfs/dbraw/zinc/41/24/05/971412405.db2.gz YCZKJOQPGGYZPK-VHSXEESVSA-N 0 2 297.384 0.995 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@H](C(=O)[O-])C[C@H](C)C2)c1=S ZINC001602731205 971412407 /nfs/dbraw/zinc/41/24/07/971412407.db2.gz YCZKJOQPGGYZPK-VHSXEESVSA-N 0 2 297.384 0.995 20 30 CCEDLN N#CCCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(F)cc1 ZINC001594609952 956196973 /nfs/dbraw/zinc/19/69/73/956196973.db2.gz GPDUGAASNKIQNW-LBPRGKRZSA-N 0 2 279.271 0.571 20 30 CCEDLN C=CC[N@H+](CN1C[C@H](C(=O)[O-])CC1=O)[C@H](C)COC ZINC001588464430 958491153 /nfs/dbraw/zinc/49/11/53/958491153.db2.gz QPDMUGVMSWRILY-GHMZBOCLSA-N 0 2 270.329 0.400 20 30 CCEDLN C=CC[N@@H+](CN1C[C@H](C(=O)[O-])CC1=O)[C@H](C)COC ZINC001588464430 958491161 /nfs/dbraw/zinc/49/11/61/958491161.db2.gz QPDMUGVMSWRILY-GHMZBOCLSA-N 0 2 270.329 0.400 20 30 CCEDLN C[C@]([NH2+]CC(=O)NCCC#N)(C(=O)[O-])c1ccccc1 ZINC001603246807 972403114 /nfs/dbraw/zinc/40/31/14/972403114.db2.gz CUBPDHNFKIJRBW-CQSZACIVSA-N 0 2 275.308 0.606 20 30 CCEDLN C[C@@H]1CCC[C@H](C(=O)[O-])[N@@H+]1CC(=O)NC1(C#N)CCC1 ZINC001594213550 959308607 /nfs/dbraw/zinc/30/86/07/959308607.db2.gz HCWOSAKUIDODQK-GHMZBOCLSA-N 0 2 279.340 0.876 20 30 CCEDLN C[C@@H]1CCC[C@H](C(=O)[O-])[N@H+]1CC(=O)NC1(C#N)CCC1 ZINC001594213550 959308617 /nfs/dbraw/zinc/30/86/17/959308617.db2.gz HCWOSAKUIDODQK-GHMZBOCLSA-N 0 2 279.340 0.876 20 30 CCEDLN C=C(Cl)C[N@H+](CC)CCNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC001573338688 962879482 /nfs/dbraw/zinc/87/94/82/962879482.db2.gz GBGYKRBWLMYVMO-ZJUUUORDSA-N 0 2 274.748 0.898 20 30 CCEDLN C=C(Cl)C[N@@H+](CC)CCNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC001573338688 962879490 /nfs/dbraw/zinc/87/94/90/962879490.db2.gz GBGYKRBWLMYVMO-ZJUUUORDSA-N 0 2 274.748 0.898 20 30 CCEDLN C[C@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC(C#N)(C(=O)[O-])CC1 ZINC001592905996 979840326 /nfs/dbraw/zinc/84/03/26/979840326.db2.gz AOZGWGPUVISWIC-SNVBAGLBSA-N 0 2 290.323 0.805 20 30 CCEDLN C[C@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC(C#N)(C(=O)[O-])CC1 ZINC001592905996 979840329 /nfs/dbraw/zinc/84/03/29/979840329.db2.gz AOZGWGPUVISWIC-SNVBAGLBSA-N 0 2 290.323 0.805 20 30 CCEDLN C#C[C@@H]([NH2+]Cc1cc(C(=O)[O-])no1)[C@H]1CCCO1 ZINC001588377081 983355031 /nfs/dbraw/zinc/35/50/31/983355031.db2.gz IUYFXFXFUBSUDF-MWLCHTKSSA-N 0 2 250.254 0.643 20 30 CCEDLN C#CC[C@@H]([NH2+]Cc1cc(C(=O)OC)c(C)o1)C(=O)[O-] ZINC001588422485 983446844 /nfs/dbraw/zinc/44/68/44/983446844.db2.gz KLZYISKIVIABPY-LLVKDONJSA-N 0 2 265.265 0.941 20 30 CCEDLN CC[N@H+](CCC#N)CCc1cn(CC(=O)[O-])nn1 ZINC001596299482 983724159 /nfs/dbraw/zinc/72/41/59/983724159.db2.gz JWWKYCMPVVYYPO-UHFFFAOYSA-N 0 2 251.290 0.141 20 30 CCEDLN CC[N@@H+](CCC#N)CCc1cn(CC(=O)[O-])nn1 ZINC001596299482 983724162 /nfs/dbraw/zinc/72/41/62/983724162.db2.gz JWWKYCMPVVYYPO-UHFFFAOYSA-N 0 2 251.290 0.141 20 30 CCEDLN C=CCCNC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000617615551 365691595 /nfs/dbraw/zinc/69/15/95/365691595.db2.gz QNPUIZRCBKQTJJ-UHFFFAOYSA-N 0 2 260.297 0.566 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CCN(CC(F)(F)F)C1 ZINC000601640541 362337455 /nfs/dbraw/zinc/33/74/55/362337455.db2.gz ZHKJWISLQVPYNJ-ZETCQYMHSA-N 0 2 287.245 0.526 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@]23CCC[C@H]2OCC3)c1C#N ZINC000601679648 362352335 /nfs/dbraw/zinc/35/23/35/362352335.db2.gz MKEFMDOLTBUKEY-MFKMUULPSA-N 0 2 260.297 0.909 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)NC[C@H]2CCCC(=O)N2)o1 ZINC000344749513 137210937 /nfs/dbraw/zinc/21/09/37/137210937.db2.gz COXRCDFDBQRVFL-MRVPVSSYSA-N 0 2 283.309 0.098 20 30 CCEDLN CCc1nc(NS(=O)(=O)c2ccc(C#N)nc2)no1 ZINC000180303407 351283205 /nfs/dbraw/zinc/28/32/05/351283205.db2.gz KJIOZMJBNPNZES-UHFFFAOYSA-N 0 2 279.281 0.699 20 30 CCEDLN N#Cc1cccc(CNC(=O)CSc2n[nH]c(=O)[nH]2)c1 ZINC000353759870 137544277 /nfs/dbraw/zinc/54/42/77/137544277.db2.gz OJVRTLNCOFMIPA-UHFFFAOYSA-N 0 2 289.320 0.790 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1CCc2nccn2C1 ZINC000377138216 357542457 /nfs/dbraw/zinc/54/24/57/357542457.db2.gz CJARNSIXWRKSLB-JTQLQIEISA-N 0 2 296.334 0.978 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1ccnnc1 ZINC000588767535 359336406 /nfs/dbraw/zinc/33/64/06/359336406.db2.gz JMGJZLMHTQJQDM-UHFFFAOYSA-N 0 2 254.253 0.623 20 30 CCEDLN C[C@@H](CC#N)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000597624451 361167350 /nfs/dbraw/zinc/16/73/50/361167350.db2.gz AADZOFDNJFZQSB-IUCAKERBSA-N 0 2 263.301 0.766 20 30 CCEDLN CO[C@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)[C@@H]1CCOC1 ZINC000598733806 361501432 /nfs/dbraw/zinc/50/14/32/361501432.db2.gz FIOZFLCQDYUTLI-SKDRFNHKSA-N 0 2 290.323 0.571 20 30 CCEDLN C#CCSCCNC(=O)c1cn[nH]c1-c1cnn(C)c1 ZINC000275705355 193109293 /nfs/dbraw/zinc/10/92/93/193109293.db2.gz GCEWVBMUCVDQGZ-UHFFFAOYSA-N 0 2 289.364 0.906 20 30 CCEDLN C[C@H](CC#N)NC(=O)[C@@H]1CC(c2cccnc2)=NO1 ZINC000190719345 388997856 /nfs/dbraw/zinc/99/78/56/388997856.db2.gz PBONFKMCZPMKKT-SKDRFNHKSA-N 0 2 258.281 0.993 20 30 CCEDLN C=CCN(CCOC)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000191978713 389021981 /nfs/dbraw/zinc/02/19/81/389021981.db2.gz DTJIBPZEVMBADU-UHFFFAOYSA-N 0 2 290.323 0.949 20 30 CCEDLN C=CCNC(=O)c1ccc(NCc2n[nH]c(=O)[nH]2)nc1 ZINC000301762601 389057984 /nfs/dbraw/zinc/05/79/84/389057984.db2.gz GRLBCVIRGOWWTI-UHFFFAOYSA-N 0 2 274.284 0.021 20 30 CCEDLN N#C[C@]1(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CCOC1 ZINC000358436876 389150298 /nfs/dbraw/zinc/15/02/98/389150298.db2.gz CYFKKJSYUSTTFZ-GFCCVEGCSA-N 0 2 277.236 0.713 20 30 CCEDLN CS(=O)(=O)Nc1nnc(NC(=O)CCCC#N)s1 ZINC000360034193 389188074 /nfs/dbraw/zinc/18/80/74/389188074.db2.gz XVHFVVRZSKTRNB-UHFFFAOYSA-N 0 2 289.342 0.542 20 30 CCEDLN N#CCCN(CCC#N)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000361995482 389227523 /nfs/dbraw/zinc/22/75/23/389227523.db2.gz FPUDNBZBWIBLBC-UHFFFAOYSA-N 0 2 280.313 0.258 20 30 CCEDLN CC(C)n1cc(C(=O)NCc2n[nH]c(=O)[nH]2)cn1 ZINC000330979146 389270685 /nfs/dbraw/zinc/27/06/85/389270685.db2.gz UTJYMTAZFUZOPR-UHFFFAOYSA-N 0 2 250.262 0.793 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2cc(C)cc(C#N)c2)c1O ZINC000414379966 389613922 /nfs/dbraw/zinc/61/39/22/389613922.db2.gz NPTCWCDNZLYUBO-NSHDSACASA-N 0 2 287.275 0.855 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)NC(=O)C(C)(C)C)c1C#N ZINC000431459357 389860048 /nfs/dbraw/zinc/86/00/48/389860048.db2.gz NYFJJDXMCLAIHW-QMMMGPOBSA-N 0 2 277.328 0.501 20 30 CCEDLN C=CC[C@H](CO)CNc1nc(C(=O)OCC)co1 ZINC000418916678 389885110 /nfs/dbraw/zinc/88/51/10/389885110.db2.gz HJGSGXCVMRENBU-VIFPVBQESA-N 0 2 254.286 0.870 20 30 CCEDLN CCc1noc(C)c1Cn1c(=O)[nH]cc(C#N)c1=O ZINC000579352864 390165052 /nfs/dbraw/zinc/16/50/52/390165052.db2.gz LEVMYDPBWUKZRJ-UHFFFAOYSA-N 0 2 260.253 0.315 20 30 CCEDLN C[C@H](C#N)CNC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000541503475 390240506 /nfs/dbraw/zinc/24/05/06/390240506.db2.gz CJCKUPCQPRGFFB-MRVPVSSYSA-N 0 2 250.306 0.736 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)NC(=O)c2ccccc2)c1C#N ZINC000357251644 144074413 /nfs/dbraw/zinc/07/44/13/144074413.db2.gz FFPVRNUXWLSLSE-SNVBAGLBSA-N 0 2 297.318 0.769 20 30 CCEDLN CCc1nc(NS(=O)(=O)c2cncc(C#N)c2)no1 ZINC000357377462 144086328 /nfs/dbraw/zinc/08/63/28/144086328.db2.gz YGTBPQHMLNJFRW-UHFFFAOYSA-N 0 2 279.281 0.699 20 30 CCEDLN CC(C)(C)[C@H](C#N)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000292083611 263128318 /nfs/dbraw/zinc/12/83/18/263128318.db2.gz MVSDHHPXQZMNFW-LURJTMIESA-N 0 2 269.330 0.245 20 30 CCEDLN C[C@H](CC#N)N(C)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000330974162 264100987 /nfs/dbraw/zinc/10/09/87/264100987.db2.gz CFWGRHSHTGXKCN-ZCFIWIBFSA-N 0 2 255.303 0.363 20 30 CCEDLN CC[C@H]1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC(=O)N1 ZINC000350009120 288349419 /nfs/dbraw/zinc/34/94/19/288349419.db2.gz POBYANSEMPGMLY-YUMQZZPRSA-N 0 2 286.295 0.396 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CCC(C)(C#N)CC2)s1 ZINC000353936773 290323970 /nfs/dbraw/zinc/32/39/70/290323970.db2.gz BHWARJMCKMZLSW-UHFFFAOYSA-N 0 2 279.369 0.696 20 30 CCEDLN C=C(C)[C@H](CC(=O)NCc1n[nH]c(=O)[nH]1)OCC ZINC000339379571 328009098 /nfs/dbraw/zinc/00/90/98/328009098.db2.gz RAAHEEOBCWGQIL-QMMMGPOBSA-N 0 2 254.290 0.498 20 30 CCEDLN C=C(C)C[N@@H+](C)CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O ZINC000181246059 329227833 /nfs/dbraw/zinc/22/78/33/329227833.db2.gz SWRKXHSXRRPORT-UHFFFAOYSA-N 0 2 292.339 0.144 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436930409 330688932 /nfs/dbraw/zinc/68/89/32/330688932.db2.gz HODYYOVJWNKXMO-ZETCQYMHSA-N 0 2 252.226 0.577 20 30 CCEDLN C#CCNC(=O)c1ccccc1NS(=O)(=O)N1CCC1 ZINC000491072605 332146889 /nfs/dbraw/zinc/14/68/89/332146889.db2.gz UKGGTHPKGUCEGM-UHFFFAOYSA-N 0 2 293.348 0.412 20 30 CCEDLN C#C[C@@H](CC)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000491428438 332210058 /nfs/dbraw/zinc/21/00/58/332210058.db2.gz PAECWULWEKJSPA-QMMMGPOBSA-N 0 2 286.291 0.886 20 30 CCEDLN C=C[C@](C)(O)CC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000565308107 334551367 /nfs/dbraw/zinc/55/13/67/334551367.db2.gz TWHUFABHZQBTKM-RNCFNFMXSA-N 0 2 280.328 0.543 20 30 CCEDLN C=CCn1c([C@@H]2COCCO2)n[n-]c1=[NH+]c1cnn(C)c1 ZINC000577285211 335335475 /nfs/dbraw/zinc/33/54/75/335335475.db2.gz JYADEAIXDNOZFW-NSHDSACASA-N 0 2 290.327 0.451 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2ccc(C#N)cc2)c1O ZINC000349267438 335455046 /nfs/dbraw/zinc/45/50/46/335455046.db2.gz OSYLUVUHGJKRCS-SNVBAGLBSA-N 0 2 273.248 0.546 20 30 CCEDLN C=CCOCCNC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000679587693 545411922 /nfs/dbraw/zinc/41/19/22/545411922.db2.gz GVVNMTCXZBSJLO-UHFFFAOYSA-N 0 2 289.291 0.962 20 30 CCEDLN C=CCOCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000679585804 545411952 /nfs/dbraw/zinc/41/19/52/545411952.db2.gz FNZVEGPDLTYKDA-UHFFFAOYSA-N 0 2 290.279 0.368 20 30 CCEDLN CC(=O)N1CSC[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000726798456 581252891 /nfs/dbraw/zinc/25/28/91/581252891.db2.gz XLOAYCZTUHJLPQ-VIFPVBQESA-N 0 2 290.308 0.013 20 30 CCEDLN Cc1nnc(NN=C2CCCc3nn(C)cc32)[nH]c1=O ZINC000794473885 581371118 /nfs/dbraw/zinc/37/11/18/581371118.db2.gz CXIDYGPLJSVASH-UHFFFAOYSA-N 0 2 273.300 0.772 20 30 CCEDLN Cc1cnn(C)c1C=CC(=O)c1c(O)cc(C)oc1=O ZINC000794692009 581383840 /nfs/dbraw/zinc/38/38/40/581383840.db2.gz SPRGXTVDHODRAP-DSYXLKISSA-N 0 2 274.276 0.957 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1cn2ccccc2[nH+]1 ZINC000729070180 581546557 /nfs/dbraw/zinc/54/65/57/581546557.db2.gz QXISJEJAKWCJIS-SNVBAGLBSA-N 0 2 268.276 0.959 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[O-])CC1 ZINC000736078490 581685986 /nfs/dbraw/zinc/68/59/86/581685986.db2.gz AGNNFFHVSWUMCY-LBPRGKRZSA-N 0 2 281.356 0.446 20 30 CCEDLN C=CCN(C(=O)C[C@@H]1SC(=N)NC1=O)C(C)C ZINC000742638936 581789010 /nfs/dbraw/zinc/78/90/10/581789010.db2.gz OKZXTIWFMGERJA-QMMMGPOBSA-N 0 2 255.343 0.966 20 30 CCEDLN C#CCCCC(=O)NS(=O)(=O)c1cnn(CC)c1 ZINC000759559481 581807576 /nfs/dbraw/zinc/80/75/76/581807576.db2.gz QYIDMZZFLBACMA-UHFFFAOYSA-N 0 2 269.326 0.511 20 30 CCEDLN N#Cc1ccc(O)c(NC(=O)CC2SC(=N)NC2=O)c1 ZINC000759720670 581817736 /nfs/dbraw/zinc/81/77/36/581817736.db2.gz RKGWANMLVRBMAT-VIFPVBQESA-N 0 2 290.304 0.759 20 30 CCEDLN N#Cc1ccc(O)c(NC(=O)C[C@@H]2SC(=N)NC2=O)c1 ZINC000759720670 581817744 /nfs/dbraw/zinc/81/77/44/581817744.db2.gz RKGWANMLVRBMAT-VIFPVBQESA-N 0 2 290.304 0.759 20 30 CCEDLN N#Cc1nc(NC(=O)c2cncc(Cl)n2)[nH]c1C#N ZINC000760789487 581872617 /nfs/dbraw/zinc/87/26/17/581872617.db2.gz NNANXELYJBGKJC-UHFFFAOYSA-N 0 2 273.643 0.849 20 30 CCEDLN CS(=O)(=O)CCNN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000733205639 581890652 /nfs/dbraw/zinc/89/06/52/581890652.db2.gz DSFPFARCMGCRGB-UHFFFAOYSA-N 0 2 287.297 0.269 20 30 CCEDLN O=C1CN(N=Cc2ccc([N+](=O)[O-])c(O)c2)C(=O)N1 ZINC000748133782 581963484 /nfs/dbraw/zinc/96/34/84/581963484.db2.gz QGDKFVFXBXVDSO-UHFFFAOYSA-N 0 2 264.197 0.186 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000737606862 581990350 /nfs/dbraw/zinc/99/03/50/581990350.db2.gz BZYQUDDMGZKJKN-FZMZJTMJSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000737606862 581990353 /nfs/dbraw/zinc/99/03/53/581990353.db2.gz BZYQUDDMGZKJKN-FZMZJTMJSA-N 0 2 281.356 0.980 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1C[C@]12CCOC2 ZINC000764781593 582068715 /nfs/dbraw/zinc/06/87/15/582068715.db2.gz DWYRJQWUZCDTSO-RULNRJAQSA-N 0 2 273.292 0.738 20 30 CCEDLN C[C@@H](C(=O)[O-])N(C)c1[nH+]cnc2c1cnn2CCC#N ZINC000817784603 597126190 /nfs/dbraw/zinc/12/61/90/597126190.db2.gz ANQYXCCPLRNLGA-QMMMGPOBSA-N 0 2 274.284 0.649 20 30 CCEDLN C#CCSCC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000897621282 613009595 /nfs/dbraw/zinc/00/95/95/613009595.db2.gz XXWOAEUIFPVAFJ-UHFFFAOYSA-N 0 2 280.353 0.583 20 30 CCEDLN Cn1c[nH+]cc1Cn1cc(C(=O)[O-])cc(C#N)c1=O ZINC000833059211 601782737 /nfs/dbraw/zinc/78/27/37/601782737.db2.gz WVTCNDWWRYITKC-UHFFFAOYSA-N 0 2 258.237 0.200 20 30 CCEDLN N#CCCn1ncc2c1nc[nH+]c2NC1CN(C(=O)[O-])C1 ZINC000831097063 604637765 /nfs/dbraw/zinc/63/77/65/604637765.db2.gz CTZKWKPZCGFADO-UHFFFAOYSA-N 0 2 287.283 0.514 20 30 CCEDLN C[C@H](C(=O)Nc1ccccc1C#N)[N@H+](C)CC(=O)[O-] ZINC000819883084 605807399 /nfs/dbraw/zinc/80/73/99/605807399.db2.gz NHBDLWOKWOCMIP-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)CC(=O)[O-] ZINC000819883084 605807400 /nfs/dbraw/zinc/80/74/00/605807400.db2.gz NHBDLWOKWOCMIP-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)CC(=O)[O-] ZINC000819883452 605807683 /nfs/dbraw/zinc/80/76/83/605807683.db2.gz XKUDJCAMDDAVMF-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)CC(=O)[O-] ZINC000819883452 605807684 /nfs/dbraw/zinc/80/76/84/605807684.db2.gz XKUDJCAMDDAVMF-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN C#CCONC(=O)Cc1ccn(CC(F)(F)F)n1 ZINC000899135936 612992488 /nfs/dbraw/zinc/99/24/88/612992488.db2.gz DRWMAFAPFBPCEI-UHFFFAOYSA-N 0 2 261.203 0.669 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825642025 613294102 /nfs/dbraw/zinc/29/41/02/613294102.db2.gz DFQBXKWCESJJPO-OLZOCXBDSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825642025 613294104 /nfs/dbraw/zinc/29/41/04/613294104.db2.gz DFQBXKWCESJJPO-OLZOCXBDSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CONC(=O)CSCC(=O)N1CCOCC1 ZINC000846539832 613352514 /nfs/dbraw/zinc/35/25/14/613352514.db2.gz GGCOCKOAGCKKRX-UHFFFAOYSA-N 0 2 288.369 0.202 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC000910292567 613355772 /nfs/dbraw/zinc/35/57/72/613355772.db2.gz RKULKVOPENGXAE-LLVKDONJSA-N 0 2 265.313 0.888 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910294364 613358974 /nfs/dbraw/zinc/35/89/74/613358974.db2.gz QDHSMCYJVLPTSJ-PWSUYJOCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCCNC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000923223985 613568891 /nfs/dbraw/zinc/56/88/91/613568891.db2.gz AVWVXLCTCRNGAK-UHFFFAOYSA-N 0 2 265.317 0.975 20 30 CCEDLN C=CC[N@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852734391 613706344 /nfs/dbraw/zinc/70/63/44/613706344.db2.gz APBRVEJIJNWDFT-YUMQZZPRSA-N 0 2 280.246 0.769 20 30 CCEDLN C=CC[N@@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852734391 613706348 /nfs/dbraw/zinc/70/63/48/613706348.db2.gz APBRVEJIJNWDFT-YUMQZZPRSA-N 0 2 280.246 0.769 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)NCC1(C#N)CC1 ZINC000797780526 614164313 /nfs/dbraw/zinc/16/43/13/614164313.db2.gz MGUJEOAMVATJNZ-UHFFFAOYSA-N 0 2 277.246 0.863 20 30 CCEDLN CCC#CCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000893838158 614443289 /nfs/dbraw/zinc/44/32/89/614443289.db2.gz BIANFRGHRNISNK-UHFFFAOYSA-N 0 2 273.292 0.830 20 30 CCEDLN CN(C)C[C@](C)(C#N)NC(=O)C(F)(F)C(F)F ZINC000844529142 615950476 /nfs/dbraw/zinc/95/04/76/615950476.db2.gz OEAVWXJCTQYVLN-QMMMGPOBSA-N 0 2 255.215 0.847 20 30 CCEDLN CO[C@H](C)CS(=O)(=O)Nc1c(C#N)c(C)nn1C ZINC000903173741 617077046 /nfs/dbraw/zinc/07/70/46/617077046.db2.gz VFXSFGGDQJQLLS-SSDOTTSWSA-N 0 2 272.330 0.377 20 30 CCEDLN CC#CCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000175442882 632766465 /nfs/dbraw/zinc/76/64/65/632766465.db2.gz MENHZIMWUHODQK-UHFFFAOYSA-N 0 2 259.265 0.440 20 30 CCEDLN O=C1NC(=O)C(=NNc2cc(F)ccc2F)C(=O)N1 ZINC000921204725 638160370 /nfs/dbraw/zinc/16/03/70/638160370.db2.gz OQXLAUIQOFMMHV-UHFFFAOYSA-N 0 2 268.179 0.099 20 30 CCEDLN O=C1NC(=O)C(=NNc2cccc(F)c2F)C(=O)N1 ZINC000814222781 641059858 /nfs/dbraw/zinc/05/98/58/641059858.db2.gz UULDMGXRKUBUMI-UHFFFAOYSA-N 0 2 268.179 0.099 20 30 CCEDLN O=C(N[C@@H]1CCN(O)C1=O)c1cccc(Cl)c1O ZINC000820150322 641475292 /nfs/dbraw/zinc/47/52/92/641475292.db2.gz YHQIVAOVPPXPNQ-MRVPVSSYSA-N 0 2 270.672 0.766 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000844018354 643145434 /nfs/dbraw/zinc/14/54/34/643145434.db2.gz MAXFENDDZQNZJY-POYBYMJQSA-N 0 2 254.183 0.764 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC000844018354 643145441 /nfs/dbraw/zinc/14/54/41/643145441.db2.gz MAXFENDDZQNZJY-POYBYMJQSA-N 0 2 254.183 0.764 20 30 CCEDLN CN(CC#N)CCNC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC001266362589 790591481 /nfs/dbraw/zinc/59/14/81/790591481.db2.gz MNCGLNSKSGWMAX-UHFFFAOYSA-N 0 2 294.277 0.015 20 30 CCEDLN N#Cc1cc(F)cnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160848444 802029810 /nfs/dbraw/zinc/02/98/10/802029810.db2.gz WBISSFPTSMNTFX-ZCFIWIBFSA-N 0 2 279.256 0.040 20 30 CCEDLN C=CCS(=O)(=O)Nc1nnc2cc(OC)ccc2n1 ZINC001259922163 808804472 /nfs/dbraw/zinc/80/44/72/808804472.db2.gz OOYKHUKWHKQAQR-UHFFFAOYSA-N 0 2 280.309 0.961 20 30 CCEDLN COCCS(=O)(=O)Nc1c(C#N)cnn1C(C)(C)C ZINC001259965557 808828458 /nfs/dbraw/zinc/82/84/58/808828458.db2.gz YMBOFPLWUZCGLQ-UHFFFAOYSA-N 0 2 286.357 0.898 20 30 CCEDLN C#C[C@H](Oc1nc(OC)cc(=O)[nH]1)C(=O)OCC ZINC001228919114 805489010 /nfs/dbraw/zinc/48/90/10/805489010.db2.gz VOWFYHVUUSELCW-ZETCQYMHSA-N 0 2 252.226 0.135 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccccc1F ZINC001255522243 808397422 /nfs/dbraw/zinc/39/74/22/808397422.db2.gz VJBZGZANSMXGPD-SECBINFHSA-N 0 2 286.284 0.559 20 30 CCEDLN Cn1c[nH+]cc1CC(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC001258488963 808689119 /nfs/dbraw/zinc/68/91/19/808689119.db2.gz JPOUYWBMGZUUQN-UHFFFAOYSA-N 0 2 255.241 0.068 20 30 CCEDLN CC#CCCCC(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267729056 811698415 /nfs/dbraw/zinc/69/84/15/811698415.db2.gz MNPWMJPLWNIETJ-NSHDSACASA-N 0 2 291.355 0.394 20 30 CCEDLN C#Cc1ccc(C(=O)NC2CN(Cc3n[nH]c(=O)[nH]3)C2)cc1 ZINC001030776481 816282130 /nfs/dbraw/zinc/28/21/30/816282130.db2.gz KPTFTLYTABHKGT-UHFFFAOYSA-N 0 2 297.318 0.106 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccco2)CCC1=O ZINC001186832684 844601443 /nfs/dbraw/zinc/60/14/43/844601443.db2.gz GWTPAROAGRPXKP-MRVPVSSYSA-N 0 2 254.267 0.383 20 30 CCEDLN C#CC[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@H]1CCC[NH+]1C)C2 ZINC001095240794 842122568 /nfs/dbraw/zinc/12/25/68/842122568.db2.gz DSHHZLFEGOLSBX-ZOBORPQBSA-N 0 2 261.369 0.435 20 30 CCEDLN C[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1ccccc1O ZINC001187333070 844697274 /nfs/dbraw/zinc/69/72/74/844697274.db2.gz GFCOUQHYDWUAKU-MRVPVSSYSA-N 0 2 286.291 0.824 20 30 CCEDLN Cc1c(NS(=O)(=O)[C@@H](C)C#N)cnn1[C@H]1CCOC1 ZINC001193112346 845980945 /nfs/dbraw/zinc/98/09/45/845980945.db2.gz RGYLERUJDQOOOL-WPRPVWTQSA-N 0 2 284.341 0.807 20 30 CCEDLN N#Cc1c(N)nn(C(=O)c2ccc(F)c(O)c2F)c1N ZINC001193769266 846154996 /nfs/dbraw/zinc/15/49/96/846154996.db2.gz CQCJAKLIBOXISB-UHFFFAOYSA-N 0 2 279.206 0.591 20 30 CCEDLN Cn1nc(C(=O)[O-])cc1C=NNCCCn1cc[nH+]c1 ZINC000901261825 851663046 /nfs/dbraw/zinc/66/30/46/851663046.db2.gz PQYWWTARXLJONW-UHFFFAOYSA-N 0 2 276.300 0.329 20 30 CCEDLN C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)[C@@H]2CCCC[NH+]2C)C1 ZINC001047431239 851762252 /nfs/dbraw/zinc/76/22/52/851762252.db2.gz PTLQPPJABIZNTK-IHRRRGAJSA-N 0 2 281.400 0.160 20 30 CCEDLN N#CCCCCC(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC001118382981 856283048 /nfs/dbraw/zinc/28/30/48/856283048.db2.gz AGLJEMMXHKWZRO-UHFFFAOYSA-N 0 2 251.290 0.643 20 30 CCEDLN C[C@@H](CNC(=O)C(F)C(F)(F)F)N(C)CC#N ZINC001485305204 896951750 /nfs/dbraw/zinc/95/17/50/896951750.db2.gz ASKHSQDHRQAJII-NKWVEPMBSA-N 0 2 255.215 0.847 20 30 CCEDLN C[C@@H](CNC(=O)[C@@H](F)C(F)(F)F)N(C)CC#N ZINC001485305204 896951754 /nfs/dbraw/zinc/95/17/54/896951754.db2.gz ASKHSQDHRQAJII-NKWVEPMBSA-N 0 2 255.215 0.847 20 30 CCEDLN CCOC(=O)c1ccc(NS(=O)(=O)[C@H](C)C#N)cn1 ZINC001193106467 900031530 /nfs/dbraw/zinc/03/15/30/900031530.db2.gz GCNXQWNBIBILPA-MRVPVSSYSA-N 0 2 283.309 0.912 20 30 CCEDLN C[C@H]1CC(C)(C)CN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337188939 921213155 /nfs/dbraw/zinc/21/31/55/921213155.db2.gz AYGYLDUJNZPTLT-QMMMGPOBSA-N 0 2 262.313 0.570 20 30 CCEDLN C[C@H]1CCCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337760414 921292205 /nfs/dbraw/zinc/29/22/05/921292205.db2.gz UJHFNEWPMNVCHT-WCBMZHEXSA-N 0 2 262.313 0.936 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@H]1C[C@@H](CNC(=O)c2[nH]ncc2F)C1 ZINC001384562677 908256408 /nfs/dbraw/zinc/25/64/08/908256408.db2.gz IUZLYWNMMGAOAH-HLTSFMKQSA-N 0 2 293.302 0.333 20 30 CCEDLN Cc1nc[nH]c1C=Nn1c(=O)c(C)n[nH]c1=S ZINC001319705484 910264228 /nfs/dbraw/zinc/26/42/28/910264228.db2.gz JSFPSGLLVQTZRV-UHFFFAOYSA-N 0 2 250.287 0.149 20 30 CCEDLN CC[C@@H]1[C@@H](NC(=O)[C@@H](C)C#N)CC[N@@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001417823385 921632425 /nfs/dbraw/zinc/63/24/25/921632425.db2.gz SCDMFSCEKDOPOK-LPEHRKFASA-N 0 2 292.343 0.139 20 30 CCEDLN CC[C@@H]1[C@@H](NC(=O)[C@@H](C)C#N)CC[N@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001417823385 921632434 /nfs/dbraw/zinc/63/24/34/921632434.db2.gz SCDMFSCEKDOPOK-LPEHRKFASA-N 0 2 292.343 0.139 20 30 CCEDLN CCSCC[C@@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339609071 921774838 /nfs/dbraw/zinc/77/48/38/921774838.db2.gz FWDJDXTYZSFPTB-SECBINFHSA-N 0 2 296.396 0.913 20 30 CCEDLN CC[C@@H]1CC[C@H](C)N1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339648753 921786051 /nfs/dbraw/zinc/78/60/51/921786051.db2.gz KMPOEPVQSDNDBF-DTWKUNHWSA-N 0 2 262.313 0.713 20 30 CCEDLN CCC1(CC)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336637617 920891418 /nfs/dbraw/zinc/89/14/18/920891418.db2.gz RRLLXHZTZHLBEY-UHFFFAOYSA-N 0 2 262.313 0.572 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCC[C@H](F)C2)c(C#N)c1=O ZINC001336659849 920908514 /nfs/dbraw/zinc/90/85/14/920908514.db2.gz FTXNZUMJOAFEJQ-JGVFFNPUSA-N 0 2 266.276 0.638 20 30 CCEDLN C#CC[C@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336678777 920921506 /nfs/dbraw/zinc/92/15/06/920921506.db2.gz JOYYPOHNHVBSGP-JTQLQIEISA-N 0 2 272.308 0.185 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2C[C@@H]3CCC[C@H]23)c(C#N)c1=O ZINC001336741191 920973532 /nfs/dbraw/zinc/97/35/32/920973532.db2.gz XEGACPKXSVRKKE-OYNCUSHFSA-N 0 2 260.297 0.546 20 30 CCEDLN Cn1ccnc1[C@H](C#N)C(=O)C1(n2cccn2)CC1 ZINC001342163354 922840999 /nfs/dbraw/zinc/84/09/99/922840999.db2.gz CGPSFKJRKGGMLY-SNVBAGLBSA-N 0 2 255.281 0.982 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1[C@@H]2CCC(=O)[C@@H]21 ZINC001345062748 923781171 /nfs/dbraw/zinc/78/11/71/923781171.db2.gz VDUVQVSNFFWADH-YJFSRANCSA-N 0 2 271.276 0.537 20 30 CCEDLN COCC[C@@H](C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348214805 924619965 /nfs/dbraw/zinc/61/99/65/924619965.db2.gz OBBBQKKAJFYSMF-MRVPVSSYSA-N 0 2 266.301 0.030 20 30 CCEDLN CC[C@H](C)C[C@@H](CO)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413893707 926949980 /nfs/dbraw/zinc/94/99/80/926949980.db2.gz NPECIYUMXJKTGT-IUCAKERBSA-N 0 2 280.328 0.154 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCCc3cccnc32)c(C#N)c1=O ZINC001363167364 928938762 /nfs/dbraw/zinc/93/87/62/928938762.db2.gz NIFQWOBDFMWJLZ-NSHDSACASA-N 0 2 297.318 0.830 20 30 CCEDLN C[C@H]1C[NH+](Cc2cc(C(=O)[O-])nn2C)C[C@H](C)N1CC#N ZINC001589399054 954397698 /nfs/dbraw/zinc/39/76/98/954397698.db2.gz MBWPPRVKIUUXNF-QWRGUYRKSA-N 0 2 291.355 0.536 20 30 CCEDLN CC1(C#N)C[NH+](CC2(O)CCC(C(=O)[O-])CC2)C1 ZINC001589181527 956525750 /nfs/dbraw/zinc/52/57/50/956525750.db2.gz LGDYAGASBXWEAR-UHFFFAOYSA-N 0 2 252.314 0.838 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@@H]2CN(C(=O)CNC(=O)[O-])[C@@H]2C1 ZINC001573343466 962904027 /nfs/dbraw/zinc/90/40/27/962904027.db2.gz FEJFAAFOUZRUDW-NXEZZACHSA-N 0 2 287.747 0.539 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@@H]2CN(C(=O)CNC(=O)[O-])[C@@H]2C1 ZINC001573343466 962904035 /nfs/dbraw/zinc/90/40/35/962904035.db2.gz FEJFAAFOUZRUDW-NXEZZACHSA-N 0 2 287.747 0.539 20 30 CCEDLN C#CC[NH+](CC#C)[C@H]1CCCN(CCC(=O)[O-])C1=O ZINC001588464981 983495332 /nfs/dbraw/zinc/49/53/32/983495332.db2.gz ZIYXSSUUBOFJKO-LBPRGKRZSA-N 0 2 262.309 0.021 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC001588615035 983709850 /nfs/dbraw/zinc/70/98/50/983709850.db2.gz IBZVIJQHRWFDBB-GFCCVEGCSA-N 0 2 282.340 0.341 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@H]1CCN(CC(F)(F)F)C1=O ZINC001588664483 983800749 /nfs/dbraw/zinc/80/07/49/983800749.db2.gz QLQQTQWKDNDOKU-YUMQZZPRSA-N 0 2 280.246 0.721 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@H+](C)[C@H]1CCN(CC(F)(F)F)C1=O ZINC001588664483 983800752 /nfs/dbraw/zinc/80/07/52/983800752.db2.gz QLQQTQWKDNDOKU-YUMQZZPRSA-N 0 2 280.246 0.721 20 30 CCEDLN C[C@@H]1C[NH+](Cc2cc(C(=O)[O-])no2)C[C@@H](C)N1CC#N ZINC001594534813 986143767 /nfs/dbraw/zinc/14/37/67/986143767.db2.gz KNFJWZTZEBNRMD-NXEZZACHSA-N 0 2 278.312 0.791 20 30 CCEDLN CN(C)C1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1 ZINC000600823350 362072125 /nfs/dbraw/zinc/07/21/25/362072125.db2.gz BZQYAIGZKBYWJF-UHFFFAOYSA-N 0 2 259.313 0.613 20 30 CCEDLN CN1CCN(CC(=O)Nc2cc(F)cc(C#N)c2)CC1=O ZINC000601710152 362361007 /nfs/dbraw/zinc/36/10/07/362361007.db2.gz JFGSJGJXRRVCGA-UHFFFAOYSA-N 0 2 290.298 0.410 20 30 CCEDLN Cc1ccnc(NCCCc2n[nH]c(=O)[nH]2)c1C#N ZINC000343508635 137139289 /nfs/dbraw/zinc/13/92/89/137139289.db2.gz IRFQCDAWQBEQMS-UHFFFAOYSA-N 0 2 258.285 0.552 20 30 CCEDLN CCN(C)S(=O)(=O)Nc1nn(C(C)C)cc1C#N ZINC000345237508 137240840 /nfs/dbraw/zinc/24/08/40/137240840.db2.gz PSBVTACTYMUXNV-UHFFFAOYSA-N 0 2 271.346 0.944 20 30 CCEDLN C[C@H](C(=O)Nc1ccnc2ccncc21)n1cnc(C#N)n1 ZINC000346643611 137296339 /nfs/dbraw/zinc/29/63/39/137296339.db2.gz UBWJPNUGIJPVHY-SECBINFHSA-N 0 2 293.290 0.715 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1cccc(N2CCCC2=O)c1 ZINC000050222592 348470551 /nfs/dbraw/zinc/47/05/51/348470551.db2.gz XUXVSZGRASPXOO-UHFFFAOYSA-N 0 2 286.291 0.604 20 30 CCEDLN CCC(=O)Nc1cccc(C(=O)NC2=NC(=O)CN2)c1 ZINC000056214327 348588886 /nfs/dbraw/zinc/58/88/86/348588886.db2.gz ZTMOKQBTCMDXRT-UHFFFAOYSA-N 0 2 274.280 0.826 20 30 CCEDLN N#Cc1ccc(C(=O)NCC(=O)NOCC2CC2)cc1 ZINC000293890119 353848473 /nfs/dbraw/zinc/84/84/73/353848473.db2.gz YODFWSXRGFCZAM-UHFFFAOYSA-N 0 2 273.292 0.746 20 30 CCEDLN N#Cc1nc(NC(=O)CCCn2cccn2)[nH]c1C#N ZINC000354755854 356490585 /nfs/dbraw/zinc/49/05/85/356490585.db2.gz AGKHPDRWYFMNRU-UHFFFAOYSA-N 0 2 269.268 0.768 20 30 CCEDLN CCCc1nc(C)c(Cn2c(=O)[nH]cc(C#N)c2=O)o1 ZINC000567859834 358601025 /nfs/dbraw/zinc/60/10/25/358601025.db2.gz QNVIZZGFARAYHR-UHFFFAOYSA-N 0 2 274.280 0.706 20 30 CCEDLN N#CCN1CCC(NC(=O)N=c2cccn[nH]2)CC1 ZINC000610793065 363614818 /nfs/dbraw/zinc/61/48/18/363614818.db2.gz HIFOMTUKZCCPOK-UHFFFAOYSA-N 0 2 260.301 0.008 20 30 CCEDLN CC[C@H](C#N)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000593688063 360136373 /nfs/dbraw/zinc/13/63/73/360136373.db2.gz HMYKLHKKNYPFJD-BDAKNGLRSA-N 0 2 263.301 0.766 20 30 CCEDLN CO[C@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)[C@H]1CCOC1 ZINC000598733802 361500772 /nfs/dbraw/zinc/50/07/72/361500772.db2.gz FIOZFLCQDYUTLI-CABZTGNLSA-N 0 2 290.323 0.571 20 30 CCEDLN CN1C[C@H](C(=O)N=c2[nH][nH]cc2C#N)c2ccccc2C1=O ZINC000598911375 361530609 /nfs/dbraw/zinc/53/06/09/361530609.db2.gz COQMHWPYVMMKRG-LBPRGKRZSA-N 0 2 295.302 0.511 20 30 CCEDLN N#Cc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1Cl ZINC000614629175 364686125 /nfs/dbraw/zinc/68/61/25/364686125.db2.gz OORAIJNLNMTMQN-UHFFFAOYSA-N 0 2 277.671 0.965 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@H](C)C2(S(C)(=O)=O)CC2)nn1 ZINC000657463704 413000326 /nfs/dbraw/zinc/00/03/26/413000326.db2.gz GCGWUDAQEJWJAE-LLVKDONJSA-N 0 2 298.412 0.910 20 30 CCEDLN C#CCONC(=O)CS[C@H](C)C(=O)Nc1cc(C)on1 ZINC000291322319 388920945 /nfs/dbraw/zinc/92/09/45/388920945.db2.gz SWVMWGIJBGSBFE-SECBINFHSA-N 0 2 297.336 0.724 20 30 CCEDLN Cc1cc(C)n(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000192672702 389048849 /nfs/dbraw/zinc/04/88/49/389048849.db2.gz JDSSSKASJULPNG-UHFFFAOYSA-N 0 2 269.268 0.605 20 30 CCEDLN CC#CCNC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000342991070 389256481 /nfs/dbraw/zinc/25/64/81/389256481.db2.gz BIVRBMGSWPAYQB-UHFFFAOYSA-N 0 2 258.281 0.013 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)c1cccc2[nH]nnc21 ZINC000649185021 390514458 /nfs/dbraw/zinc/51/44/58/390514458.db2.gz VUMIKLCGNXRTJB-VIFPVBQESA-N 0 2 258.281 0.462 20 30 CCEDLN CC(C)C[C@@H](C)N(C)C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000566560710 390629071 /nfs/dbraw/zinc/62/90/71/390629071.db2.gz CISFAZSUIARLKI-SNVBAGLBSA-N 0 2 292.339 0.301 20 30 CCEDLN CO[C@H](C(=O)N=c1[nH][nH]c(C)c1C#N)c1cnn(C)c1 ZINC000357236191 144071933 /nfs/dbraw/zinc/07/19/33/144071933.db2.gz YIYDIWKYUHBZBT-JTQLQIEISA-N 0 2 274.284 0.071 20 30 CCEDLN C=C[C@@](C)(CC)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650818479 397767470 /nfs/dbraw/zinc/76/74/70/397767470.db2.gz MQHGRSJNVVGUQO-ZDUSSCGKSA-N 0 2 262.313 0.799 20 30 CCEDLN N#C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000187268675 260030817 /nfs/dbraw/zinc/03/08/17/260030817.db2.gz CWPQBJMCDNLVOH-VIFPVBQESA-N 0 2 277.236 0.665 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000185729737 262308079 /nfs/dbraw/zinc/30/80/79/262308079.db2.gz PFIABGDYWKTVOM-QMMMGPOBSA-N 0 2 276.296 0.341 20 30 CCEDLN C[C@@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000340432695 263143429 /nfs/dbraw/zinc/14/34/29/263143429.db2.gz GZZFLYMZPLROOJ-YFKPBYRVSA-N 0 2 259.225 0.078 20 30 CCEDLN C[C@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)c1cnn(C)c1 ZINC000530941680 267810822 /nfs/dbraw/zinc/81/08/22/267810822.db2.gz AKVJSWVXCRLZEF-ZETCQYMHSA-N 0 2 269.268 0.629 20 30 CCEDLN C=CCn1c(C)nnc1SCc1n[nH]c(=O)[nH]1 ZINC000092869920 328503716 /nfs/dbraw/zinc/50/37/16/328503716.db2.gz KBFFRWQKXSSCPY-UHFFFAOYSA-N 0 2 252.303 0.476 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NC2(C#N)CCC2)s1 ZINC000352433552 328750609 /nfs/dbraw/zinc/75/06/09/328750609.db2.gz WBYHGXLJYXTDAC-UHFFFAOYSA-N 0 2 251.315 0.107 20 30 CCEDLN C=CCSCCNS(=O)(=O)NCC(F)(F)F ZINC000195182468 331144991 /nfs/dbraw/zinc/14/49/91/331144991.db2.gz WCXUHYQCCGVWEE-UHFFFAOYSA-N 0 2 278.321 0.892 20 30 CCEDLN C#CCN(CC#CC)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000490674592 332102217 /nfs/dbraw/zinc/10/22/17/332102217.db2.gz CDZBXPOVQFQYEK-UHFFFAOYSA-N 0 2 296.286 0.535 20 30 CCEDLN C#C[C@H](C)N(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000491326204 332190286 /nfs/dbraw/zinc/19/02/86/332190286.db2.gz KYPSTJIDIGMPKH-ZETCQYMHSA-N 0 2 272.264 0.530 20 30 CCEDLN CCC[C@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000523376196 333324583 /nfs/dbraw/zinc/32/45/83/333324583.db2.gz QGTPZWLDZLGEEW-MRVPVSSYSA-N 0 2 287.279 0.858 20 30 CCEDLN Cc1cc(C(=O)NC2(C#N)CC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000174724396 335165103 /nfs/dbraw/zinc/16/51/03/335165103.db2.gz KCSUBMNIOJDCJG-UHFFFAOYSA-N 0 2 285.263 0.118 20 30 CCEDLN COC(=O)[C@@H](CF)NS(=O)(=O)CC1(C#N)CCCC1 ZINC000344982135 534255953 /nfs/dbraw/zinc/25/59/53/534255953.db2.gz GEPRZQACFILZIH-SECBINFHSA-N 0 2 292.332 0.501 20 30 CCEDLN C[C@@H]1C[C@@H](C)N1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000792083289 581247162 /nfs/dbraw/zinc/24/71/62/581247162.db2.gz XILLOFFGVTYZDZ-CMPZMUMBSA-N 0 2 292.339 0.705 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1ccc2[nH+]c(C)n(C)c2c1 ZINC000796642534 581447020 /nfs/dbraw/zinc/44/70/20/581447020.db2.gz GAHVZBRKBLMEFP-SNVBAGLBSA-N 0 2 270.292 0.950 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736107927 581697464 /nfs/dbraw/zinc/69/74/64/581697464.db2.gz AZUBNPSYQSPKCR-NWDGAFQWSA-N 0 2 282.340 0.361 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736107927 581697468 /nfs/dbraw/zinc/69/74/68/581697468.db2.gz AZUBNPSYQSPKCR-NWDGAFQWSA-N 0 2 282.340 0.361 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-])C1CC1 ZINC000736203667 581714858 /nfs/dbraw/zinc/71/48/58/581714858.db2.gz VNXRWJMXLTWCPX-GWCFXTLKSA-N 0 2 265.313 0.344 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-])C1CC1 ZINC000736203667 581714861 /nfs/dbraw/zinc/71/48/61/581714861.db2.gz VNXRWJMXLTWCPX-GWCFXTLKSA-N 0 2 265.313 0.344 20 30 CCEDLN Cc1nn2c([nH]c3ccccc3c2=O)c1C=NOCC(N)=O ZINC000771578769 581810775 /nfs/dbraw/zinc/81/07/75/581810775.db2.gz QZIOLYKZUMFMQW-UHFFFAOYSA-N 0 2 299.290 0.320 20 30 CCEDLN COc1ccc([C@H]([NH2+]CC(=O)NCC#N)C(=O)[O-])cc1 ZINC000737967894 582010180 /nfs/dbraw/zinc/01/01/80/582010180.db2.gz AFDKCHIBJXUBJA-LBPRGKRZSA-N 0 2 277.280 0.050 20 30 CCEDLN C=CCNC(=O)[C@@H](C)[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738496209 582056622 /nfs/dbraw/zinc/05/66/22/582056622.db2.gz UJUURCXLZVVUJZ-NXEZZACHSA-N 0 2 255.318 0.361 20 30 CCEDLN C=CCNC(=O)[C@@H](C)[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738496209 582056624 /nfs/dbraw/zinc/05/66/24/582056624.db2.gz UJUURCXLZVVUJZ-NXEZZACHSA-N 0 2 255.318 0.361 20 30 CCEDLN N#Cc1ccc(SCC(=O)NOCCO)cc1 ZINC000776585151 582081722 /nfs/dbraw/zinc/08/17/22/582081722.db2.gz SEDBVRMGEWREMV-UHFFFAOYSA-N 0 2 252.295 0.690 20 30 CCEDLN N#Cc1ccc(C(=O)Nc2nc(C3=S=CC=C3)n[nH]2)[nH]1 ZINC000751863092 582094713 /nfs/dbraw/zinc/09/47/13/582094713.db2.gz MVACHORSJVZWRT-UHFFFAOYSA-N 0 2 284.304 0.882 20 30 CCEDLN N#Cc1ccc(C(=O)Nc2n[nH]c(C3=S=CC=C3)n2)[nH]1 ZINC000751863092 582094715 /nfs/dbraw/zinc/09/47/15/582094715.db2.gz MVACHORSJVZWRT-UHFFFAOYSA-N 0 2 284.304 0.882 20 30 CCEDLN C#CCONC(=O)CSCC(=O)N1CCCCC1 ZINC000812784867 612992037 /nfs/dbraw/zinc/99/20/37/612992037.db2.gz LRKRDKUQRZTOEO-UHFFFAOYSA-N 0 2 270.354 0.413 20 30 CCEDLN C#CCONC(=O)Cc1occ(C)c1C(=O)NOCC#C ZINC000824483838 612992481 /nfs/dbraw/zinc/99/24/81/612992481.db2.gz LZTARCVWDHRFQK-UHFFFAOYSA-N 0 2 290.275 0.106 20 30 CCEDLN C#CCCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000103801625 613048351 /nfs/dbraw/zinc/04/83/51/613048351.db2.gz UDTQSMYFLNVYGC-UHFFFAOYSA-N 0 2 259.265 0.440 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H](CC)[N@@H+]1CCO[C@H](CC)C1)C(=O)[O-] ZINC000910050095 613069308 /nfs/dbraw/zinc/06/93/08/613069308.db2.gz FFOPDINNDORIPK-AGIUHOORSA-N 0 2 296.367 0.469 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H](CC)[N@H+]1CCO[C@H](CC)C1)C(=O)[O-] ZINC000910050095 613069310 /nfs/dbraw/zinc/06/93/10/613069310.db2.gz FFOPDINNDORIPK-AGIUHOORSA-N 0 2 296.367 0.469 20 30 CCEDLN C#C[C@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(C)(C)C ZINC000813778248 613133673 /nfs/dbraw/zinc/13/36/73/613133673.db2.gz UHFCJQMGAKEBBO-YUMQZZPRSA-N 0 2 267.354 0.707 20 30 CCEDLN C#C[C@](C)(CC)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000854696626 613163783 /nfs/dbraw/zinc/16/37/83/613163783.db2.gz IVUGIRJWBFCMLX-WRWORJQWSA-N 0 2 253.327 0.461 20 30 CCEDLN C#Cc1cccc(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000128669732 613204484 /nfs/dbraw/zinc/20/44/84/613204484.db2.gz LMIHIAHRIMLPHW-UHFFFAOYSA-N 0 2 257.253 0.401 20 30 CCEDLN C#Cc1cncc(C(=O)NN2C(=O)N[C@@](C)(CC)C2=O)c1 ZINC000806309334 613218975 /nfs/dbraw/zinc/21/89/75/613218975.db2.gz RBWZUBYYTODVRK-AWEZNQCLSA-N 0 2 286.291 0.428 20 30 CCEDLN C=C(CC)Cn1c(=O)c(-c2nn[nH]n2)cn(CC)c1=O ZINC000823883233 613363321 /nfs/dbraw/zinc/36/33/21/613363321.db2.gz LRYFYKCSUZDDSE-UHFFFAOYSA-N 0 2 276.300 0.176 20 30 CCEDLN C=C(Cl)C[C@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000908753644 613390650 /nfs/dbraw/zinc/39/06/50/613390650.db2.gz KFJVRUUUMKCSSM-VIFPVBQESA-N 0 2 286.719 0.778 20 30 CCEDLN C=CCCO[N-]C(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000856029269 613575958 /nfs/dbraw/zinc/57/59/58/613575958.db2.gz GPEAOIIAHOICKW-UHFFFAOYSA-N 0 2 257.334 0.067 20 30 CCEDLN C=CCCO[N-]C(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000856029269 613575961 /nfs/dbraw/zinc/57/59/61/613575961.db2.gz GPEAOIIAHOICKW-UHFFFAOYSA-N 0 2 257.334 0.067 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823496027 613579103 /nfs/dbraw/zinc/57/91/03/613579103.db2.gz CLOKCLJZKYGXRF-NEPJUHHUSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823496027 613579104 /nfs/dbraw/zinc/57/91/04/613579104.db2.gz CLOKCLJZKYGXRF-NEPJUHHUSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCC[C@@H](NC(=O)/C=C(/C)C[NH+]1CCOCC1)C(=O)[O-] ZINC000909713788 613584471 /nfs/dbraw/zinc/58/44/71/613584471.db2.gz SAJWWDZZIAZWEF-KXXVWKPMSA-N 0 2 296.367 0.801 20 30 CCEDLN CC(C)(C)[C@H](C#N)NC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000823760186 614032271 /nfs/dbraw/zinc/03/22/71/614032271.db2.gz PXDNQRZJSRTYBD-NSHDSACASA-N 0 2 296.371 0.773 20 30 CCEDLN CN(C)c1ccc2c(c1)N(C)C(=O)C2=[NH+][N-]c1nc[nH]n1 ZINC000807996292 616019973 /nfs/dbraw/zinc/01/99/73/616019973.db2.gz YPUJVNFREYLBKQ-UHFFFAOYSA-N 0 2 285.311 0.663 20 30 CCEDLN COC[C@@H](C)C=Nn1c(C)cc(C)c(-c2nn[nH]n2)c1=O ZINC000821681791 616782393 /nfs/dbraw/zinc/78/23/93/616782393.db2.gz SAXWCHVUQZKCEX-QMMMGPOBSA-N 0 2 290.327 0.762 20 30 CCEDLN Cn1nc(C(F)(F)F)cc1Cn1c(=O)[nH]cc(C#N)c1=O ZINC000917859614 637992150 /nfs/dbraw/zinc/99/21/50/637992150.db2.gz YDGSNPPOWAAJRD-UHFFFAOYSA-N 0 2 299.212 0.209 20 30 CCEDLN O=C([O-])CNN=Cc1cc(-n2cc[nH+]c2)cs1 ZINC000814960529 638833685 /nfs/dbraw/zinc/83/36/85/638833685.db2.gz SNDXKPWUFHWSAH-UHFFFAOYSA-N 0 2 250.283 0.942 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)C(F)C(F)(F)F ZINC000816759243 641215521 /nfs/dbraw/zinc/21/55/21/641215521.db2.gz IZMADOFVJWBKJA-CRCLSJGQSA-N 0 2 258.171 0.383 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)[C@@H](F)C(F)(F)F ZINC000816759243 641215531 /nfs/dbraw/zinc/21/55/31/641215531.db2.gz IZMADOFVJWBKJA-CRCLSJGQSA-N 0 2 258.171 0.383 20 30 CCEDLN Cc1nc2cccc(C(=O)N[C@@H]3CCN(O)C3=O)c2[nH]1 ZINC000820143037 641469032 /nfs/dbraw/zinc/46/90/32/641469032.db2.gz BJJMHQYEPYCMBK-SNVBAGLBSA-N 0 2 274.280 0.591 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2ccnc(C#N)n2)C1 ZINC000866283591 645512715 /nfs/dbraw/zinc/51/27/15/645512715.db2.gz YBWMNLBXORXRCH-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CC3(CCC3)CO2)c1=O ZINC000871675746 646167865 /nfs/dbraw/zinc/16/78/65/646167865.db2.gz XWKCEWCRRYWAIY-JTQLQIEISA-N 0 2 261.281 0.367 20 30 CCEDLN CS(=O)(=O)CCN1N=C(c2cccc(C#N)c2)CC1=O ZINC000871950385 646198030 /nfs/dbraw/zinc/19/80/30/646198030.db2.gz BCZBONUVWRFFHS-UHFFFAOYSA-N 0 2 291.332 0.539 20 30 CCEDLN CS(=O)(=O)CCn1[nH]c(-c2cccc(C#N)c2)cc1=O ZINC000871950385 646198034 /nfs/dbraw/zinc/19/80/34/646198034.db2.gz BCZBONUVWRFFHS-UHFFFAOYSA-N 0 2 291.332 0.539 20 30 CCEDLN Cn1nnc(NS(=O)(=O)c2cc(C#N)ccc2Cl)n1 ZINC000127347460 646981519 /nfs/dbraw/zinc/98/15/19/646981519.db2.gz FETMSPBHWDRCPH-UHFFFAOYSA-N 0 2 298.715 0.536 20 30 CCEDLN CS(=O)(=O)[C@H]1CC[N@@H+](Cc2ccc(C#N)cc2O)C1 ZINC001233386121 806053341 /nfs/dbraw/zinc/05/33/41/806053341.db2.gz GZLIJAKFKWBWQO-LBPRGKRZSA-N 0 2 280.349 0.883 20 30 CCEDLN C[C@@H](O)CC(=O)Oc1[nH]c(=O)nc2cccc(C#N)c21 ZINC001234510816 806265067 /nfs/dbraw/zinc/26/50/67/806265067.db2.gz GGFMAGMXQDORKA-SSDOTTSWSA-N 0 2 273.248 0.883 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@@H]1CCOC1 ZINC001122715118 799288797 /nfs/dbraw/zinc/28/87/97/799288797.db2.gz XNACCUFKXJPVHS-VHSXEESVSA-N 0 2 261.281 0.738 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(Cl)cnc1C#N ZINC001159319712 801789923 /nfs/dbraw/zinc/78/99/23/801789923.db2.gz BGRVSQFMLUMMKJ-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nc(Cl)cnc1C#N ZINC001159319712 801789936 /nfs/dbraw/zinc/78/99/36/801789936.db2.gz BGRVSQFMLUMMKJ-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1ncc(C#N)cc1C#N ZINC001159319880 801790709 /nfs/dbraw/zinc/79/07/09/801790709.db2.gz GUIYLQIXAYJDFN-SNVBAGLBSA-N 0 2 255.237 0.692 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(Cl)nc(C)c1C#N ZINC001159327831 801793442 /nfs/dbraw/zinc/79/34/42/801793442.db2.gz AQCBGTJDPAKSPE-QMMMGPOBSA-N 0 2 279.687 0.599 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nc(Cl)nc(C)c1C#N ZINC001159327831 801793446 /nfs/dbraw/zinc/79/34/46/801793446.db2.gz AQCBGTJDPAKSPE-QMMMGPOBSA-N 0 2 279.687 0.599 20 30 CCEDLN CC(C)(CC#N)CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC001161259583 802115295 /nfs/dbraw/zinc/11/52/95/802115295.db2.gz KPBCTEQSLHRNFD-ZETCQYMHSA-N 0 2 268.342 0.599 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)Cc2ccccc2)CCC1=O ZINC001252849887 807977821 /nfs/dbraw/zinc/97/78/21/807977821.db2.gz UWYIJVCAHNAGIL-LBPRGKRZSA-N 0 2 278.333 0.931 20 30 CCEDLN C#Cc1cc(NS(=O)(=O)CC(F)(F)F)ccn1 ZINC001253106910 808005557 /nfs/dbraw/zinc/00/55/57/808005557.db2.gz LAKSBHSOLCZNFH-UHFFFAOYSA-N 0 2 264.228 0.789 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)CCC1=O ZINC001255617603 808413049 /nfs/dbraw/zinc/41/30/49/808413049.db2.gz GXYCCCRVSNJQHS-SECBINFHSA-N 0 2 282.296 0.929 20 30 CCEDLN C=CCS(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1O ZINC000710915593 811504979 /nfs/dbraw/zinc/50/49/79/811504979.db2.gz DJSXRYWAQFTUET-UHFFFAOYSA-N 0 2 291.350 0.723 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)NC[C@@H]1CC[N@H+]1CC(C)C ZINC001038366765 811791870 /nfs/dbraw/zinc/79/18/70/811791870.db2.gz JCGPLSHBBUWJKY-GJZGRUSLSA-N 0 2 277.412 0.931 20 30 CCEDLN C=C(C)C[NH+]1CC(NC(=O)[C@H]2C[N@H+]3CC4CC3(C4)CO2)C1 ZINC001030704934 816238049 /nfs/dbraw/zinc/23/80/49/816238049.db2.gz JHBSGWGKYPKJRC-CXOJTPOUSA-N 0 2 291.395 0.226 20 30 CCEDLN C=CC(C)(C)CC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001112894519 836958147 /nfs/dbraw/zinc/95/81/47/836958147.db2.gz HCRQFOGTEZMGNE-UHFFFAOYSA-N 0 2 293.371 0.757 20 30 CCEDLN N#Cc1ncc(NS(=O)(=O)c2cnc(Cl)nc2)cn1 ZINC001185006302 844321499 /nfs/dbraw/zinc/32/14/99/844321499.db2.gz WXRICBNAAZPMFL-UHFFFAOYSA-N 0 2 296.699 0.592 20 30 CCEDLN CC(C)[C@@]1(C)C[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001186661704 844588115 /nfs/dbraw/zinc/58/81/15/844588115.db2.gz IQLKCOXDIWPFCJ-NOZJJQNGSA-N 0 2 262.313 0.792 20 30 CCEDLN N#C[C@H]1CN(C(=O)NCC2CCOCC2)CCC1=O ZINC001186927645 844616668 /nfs/dbraw/zinc/61/66/68/844616668.db2.gz VNWLYZCXNNXXFT-NSHDSACASA-N 0 2 265.313 0.537 20 30 CCEDLN N#Cc1cnc(NCCNC(=O)C(F)C(F)(F)F)cn1 ZINC001094182818 841552985 /nfs/dbraw/zinc/55/29/85/841552985.db2.gz OLQVWEMYKXBIJZ-QMMMGPOBSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1cnc(NCCNC(=O)[C@H](F)C(F)(F)F)cn1 ZINC001094182818 841552994 /nfs/dbraw/zinc/55/29/94/841552994.db2.gz OLQVWEMYKXBIJZ-QMMMGPOBSA-N 0 2 291.208 0.777 20 30 CCEDLN N#C[C@H](Cc1cccs1)C(=O)NCc1nn[nH]n1 ZINC001177916738 842707313 /nfs/dbraw/zinc/70/73/13/842707313.db2.gz ZPNJZKAUUGPEQA-ZETCQYMHSA-N 0 2 262.298 0.260 20 30 CCEDLN N#C[C@@H](Cc1cccs1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001177914822 842708313 /nfs/dbraw/zinc/70/83/13/842708313.db2.gz FAGKELFGKRGYRW-SSDOTTSWSA-N 0 2 277.309 0.570 20 30 CCEDLN C=CCCC(=O)N1CC[C@H]2C[N@H+](Cc3n[nH]c(=O)[n-]3)C[C@H]21 ZINC001187232802 844673352 /nfs/dbraw/zinc/67/33/52/844673352.db2.gz IYWHVUCQEBCWPA-WDEREUQCSA-N 0 2 291.355 0.509 20 30 CCEDLN C=CCCC(=O)N1CC[C@H]2C[N@@H+](Cc3n[nH]c(=O)[n-]3)C[C@H]21 ZINC001187232802 844673356 /nfs/dbraw/zinc/67/33/56/844673356.db2.gz IYWHVUCQEBCWPA-WDEREUQCSA-N 0 2 291.355 0.509 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2nccs2)CCC1=O ZINC001187875434 844801786 /nfs/dbraw/zinc/80/17/86/844801786.db2.gz GRIVOLKSGFYEFB-ZETCQYMHSA-N 0 2 271.323 0.246 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccoc1 ZINC001188630459 844939547 /nfs/dbraw/zinc/93/95/47/844939547.db2.gz IBRGWQGOGKUGMR-QMMMGPOBSA-N 0 2 258.255 0.013 20 30 CCEDLN COC(=O)[C@H](CS)NC(=O)c1ccc(O)c(F)c1F ZINC001192843554 845921120 /nfs/dbraw/zinc/92/11/20/845921120.db2.gz YJPIUVSOSFDGSI-LURJTMIESA-N 0 2 291.275 0.872 20 30 CCEDLN COc1ccc(NS(=O)(=O)CC#N)c(OC)n1 ZINC001192934679 845940023 /nfs/dbraw/zinc/94/00/23/845940023.db2.gz CCKPQPXHSMPITH-UHFFFAOYSA-N 0 2 257.271 0.364 20 30 CCEDLN Cn1ncc(NS(=O)(=O)Cc2ccccn2)c1C#N ZINC001197788729 846964728 /nfs/dbraw/zinc/96/47/28/846964728.db2.gz FIPMYEMRBPPLRS-UHFFFAOYSA-N 0 2 277.309 0.629 20 30 CCEDLN COC(=O)CCCS(=O)(=O)Nc1cnccc1C#N ZINC001201905262 847832757 /nfs/dbraw/zinc/83/27/57/847832757.db2.gz MSBPKFLWLNZILH-UHFFFAOYSA-N 0 2 283.309 0.648 20 30 CCEDLN C#CC[N@@H+]1C[C@H]2CN(C(=O)C[C@H](C)n3cc[nH+]c3)C[C@H]2C1 ZINC001049087489 852161063 /nfs/dbraw/zinc/16/10/63/852161063.db2.gz RFDJZJRWCQDCMJ-SOUVJXGZSA-N 0 2 286.379 0.858 20 30 CCEDLN C#CC[N@H+]1CC[C@@H]2[C@@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422327 852268405 /nfs/dbraw/zinc/26/84/05/852268405.db2.gz HTWPHVKTXJCPPH-NWDGAFQWSA-N 0 2 288.351 0.736 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H]2[C@@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422327 852268410 /nfs/dbraw/zinc/26/84/10/852268410.db2.gz HTWPHVKTXJCPPH-NWDGAFQWSA-N 0 2 288.351 0.736 20 30 CCEDLN C=CC[NH+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C)C2 ZINC001096886281 852463162 /nfs/dbraw/zinc/46/31/62/852463162.db2.gz IEKYLMWWOWICIQ-MQYQWHSLSA-N 0 2 263.385 0.988 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1(CNC(=O)C(F)C(F)(F)F)CC1 ZINC001393676409 912709638 /nfs/dbraw/zinc/70/96/38/912709638.db2.gz CNLHQIROVDJHDZ-BQBZGAKWSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1(CNC(=O)[C@H](F)C(F)(F)F)CC1 ZINC001393676409 912709661 /nfs/dbraw/zinc/70/96/61/912709661.db2.gz CNLHQIROVDJHDZ-BQBZGAKWSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@H](C#N)C(=O)NC1(CNC(=O)C(F)C(F)(F)F)CC1 ZINC001393676419 912712373 /nfs/dbraw/zinc/71/23/73/912712373.db2.gz CNLHQIROVDJHDZ-RNFRBKRXSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@H](C#N)C(=O)NC1(CNC(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001393676419 912712394 /nfs/dbraw/zinc/71/23/94/912712394.db2.gz CNLHQIROVDJHDZ-RNFRBKRXSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@H](C#N)C(=O)N(C)CCNC(=O)C(F)C(F)(F)F ZINC001408590091 891839917 /nfs/dbraw/zinc/83/99/17/891839917.db2.gz JDCITQQIKGQRAG-RNFRBKRXSA-N 0 2 283.225 0.621 20 30 CCEDLN C[C@H](C#N)C(=O)N(C)CCNC(=O)[C@@H](F)C(F)(F)F ZINC001408590091 891839926 /nfs/dbraw/zinc/83/99/26/891839926.db2.gz JDCITQQIKGQRAG-RNFRBKRXSA-N 0 2 283.225 0.621 20 30 CCEDLN N#C[C@H](CCc1ccccc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001411888738 901307801 /nfs/dbraw/zinc/30/78/01/901307801.db2.gz RTBXIWHIRIMPQJ-NSHDSACASA-N 0 2 285.307 0.899 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC[C@H]3[C@@H](C2)C3(F)F)c(C#N)c1=O ZINC001412883267 902327983 /nfs/dbraw/zinc/32/79/83/902327983.db2.gz DSSDEICZJADPML-JGVFFNPUSA-N 0 2 282.250 0.037 20 30 CCEDLN Cc1noc(CNS(=O)(=O)c2ccsc2C#N)n1 ZINC001413352381 902899431 /nfs/dbraw/zinc/89/94/31/902899431.db2.gz YMJMFQBVBGNMDB-UHFFFAOYSA-N 0 2 284.322 0.790 20 30 CCEDLN CSC(C)(C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337875543 921300765 /nfs/dbraw/zinc/30/07/65/921300765.db2.gz PGVFCHQCBBPZNE-UHFFFAOYSA-N 0 2 268.342 0.499 20 30 CCEDLN C=CCC(C)(C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337880220 921300869 /nfs/dbraw/zinc/30/08/69/921300869.db2.gz FTLSAZPEPMDMMB-UHFFFAOYSA-N 0 2 262.313 0.959 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@@H](CF)C2)c(C#N)c1=O ZINC001338078071 921360144 /nfs/dbraw/zinc/36/01/44/921360144.db2.gz OMQBRKUNMLSHOP-QMMMGPOBSA-N 0 2 266.276 0.131 20 30 CCEDLN Cn1c(=O)[nH]c(N2C[C@@H]3CC=CC[C@@H]3C2)c(C#N)c1=O ZINC001336705303 920939805 /nfs/dbraw/zinc/93/98/05/920939805.db2.gz FZASTKHRSCDWFG-AOOOYVTPSA-N 0 2 272.308 0.348 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC2CC=CC2)c(C#N)c1=O ZINC001339831018 921843477 /nfs/dbraw/zinc/84/34/77/921843477.db2.gz XERVMHAQQDAUSM-UHFFFAOYSA-N 0 2 260.297 0.713 20 30 CCEDLN Cc1csc([C@@H](C#N)C(=O)CCn2cnnn2)n1 ZINC001343272583 923254764 /nfs/dbraw/zinc/25/47/64/923254764.db2.gz ZSCYXIYQMZGPAU-QMMMGPOBSA-N 0 2 262.298 0.705 20 30 CCEDLN N#CC(C(=O)Cn1ccccc1=O)c1ccncn1 ZINC001343349626 923279298 /nfs/dbraw/zinc/27/92/98/923279298.db2.gz HAGMEOPSJZKFHT-JTQLQIEISA-N 0 2 254.249 0.515 20 30 CCEDLN N#C[C@H](C(=O)Cn1ccccc1=O)c1ccncn1 ZINC001343349626 923279319 /nfs/dbraw/zinc/27/93/19/923279319.db2.gz HAGMEOPSJZKFHT-JTQLQIEISA-N 0 2 254.249 0.515 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H](c2ncccn2)C2CC2)c(C#N)c1=O ZINC001421269654 924243843 /nfs/dbraw/zinc/24/38/43/924243843.db2.gz WHPZVFBAOGSNGX-JTQLQIEISA-N 0 2 298.306 0.298 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC001350768389 925274357 /nfs/dbraw/zinc/27/43/57/925274357.db2.gz LSBNMNVXWWUQNS-KOLCDFICSA-N 0 2 263.297 0.591 20 30 CCEDLN Cc1ccc(C)c(NC(=O)Cn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001421405541 926732344 /nfs/dbraw/zinc/73/23/44/926732344.db2.gz ACNPIFHDJNUBBD-UHFFFAOYSA-N 0 2 298.302 0.664 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2(CF)CCOCC2)c(C#N)c1=O ZINC001363156645 928929783 /nfs/dbraw/zinc/92/97/83/928929783.db2.gz KHFPCMJYTDDXEQ-UHFFFAOYSA-N 0 2 296.302 0.123 20 30 CCEDLN C[N@@H+](Cc1cccc(C#N)c1)CN1C[C@H](C(=O)[O-])CC1=O ZINC001593761010 954491354 /nfs/dbraw/zinc/49/13/54/954491354.db2.gz JKECLQYMUXXPNY-CYBMUJFWSA-N 0 2 287.319 0.881 20 30 CCEDLN C[N@H+](Cc1cccc(C#N)c1)CN1C[C@H](C(=O)[O-])CC1=O ZINC001593761010 954491357 /nfs/dbraw/zinc/49/13/57/954491357.db2.gz JKECLQYMUXXPNY-CYBMUJFWSA-N 0 2 287.319 0.881 20 30 CCEDLN C#CCN(CC(=O)[O-])C(=O)C(C)(C)n1c[nH+]c(C)c1 ZINC001588397586 958060298 /nfs/dbraw/zinc/06/02/98/958060298.db2.gz MTYMMUNDCKLHJJ-UHFFFAOYSA-N 0 2 263.297 0.473 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H](O)COc1ccccc1F ZINC001588423776 958206766 /nfs/dbraw/zinc/20/67/66/958206766.db2.gz FWELFSHDFXKYRR-NSHDSACASA-N 0 2 281.283 0.585 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H](O)COc1ccccc1F ZINC001588423776 958206771 /nfs/dbraw/zinc/20/67/71/958206771.db2.gz FWELFSHDFXKYRR-NSHDSACASA-N 0 2 281.283 0.585 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1ccc(-n2cncn2)c(F)c1 ZINC001588424604 958216597 /nfs/dbraw/zinc/21/65/97/958216597.db2.gz TWHMSFMDIHJQJP-UHFFFAOYSA-N 0 2 288.282 0.926 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1ccc(-n2cncn2)c(F)c1 ZINC001588424604 958216612 /nfs/dbraw/zinc/21/66/12/958216612.db2.gz TWHMSFMDIHJQJP-UHFFFAOYSA-N 0 2 288.282 0.926 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1cnc2c(c1)c(C)nn2C ZINC001588425198 958222419 /nfs/dbraw/zinc/22/24/19/958222419.db2.gz IZVSFNGVAZRURU-UHFFFAOYSA-N 0 2 272.308 0.797 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1cnc2c(c1)c(C)nn2C ZINC001588425198 958222432 /nfs/dbraw/zinc/22/24/32/958222432.db2.gz IZVSFNGVAZRURU-UHFFFAOYSA-N 0 2 272.308 0.797 20 30 CCEDLN C[N@@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@@H]1CCC[C@H]1C#N ZINC001604101988 972503584 /nfs/dbraw/zinc/50/35/84/972503584.db2.gz FPSUHICNZYIEQL-HBNTYKKESA-N 0 2 265.313 0.296 20 30 CCEDLN C[N@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@@H]1CCC[C@H]1C#N ZINC001604101988 972503593 /nfs/dbraw/zinc/50/35/93/972503593.db2.gz FPSUHICNZYIEQL-HBNTYKKESA-N 0 2 265.313 0.296 20 30 CCEDLN C=C(Cl)C[N@H+]1CCC[C@H](NC(=O)CNC(=O)[O-])[C@H]1C ZINC001573338909 962883160 /nfs/dbraw/zinc/88/31/60/962883160.db2.gz KLPSOABMEDHVTJ-ZJUUUORDSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCC[C@H](NC(=O)CNC(=O)[O-])[C@H]1C ZINC001573338909 962883170 /nfs/dbraw/zinc/88/31/70/962883170.db2.gz KLPSOABMEDHVTJ-ZJUUUORDSA-N 0 2 289.763 0.976 20 30 CCEDLN C#CC[N@H+](CC1CC1)CN1C[C@@H](C(=O)[O-])OC1=O ZINC001588468557 983500761 /nfs/dbraw/zinc/50/07/61/983500761.db2.gz ZAFWDBWFARIFLX-JTQLQIEISA-N 0 2 252.270 0.195 20 30 CCEDLN C#CC[N@@H+](CC1CC1)CN1C[C@@H](C(=O)[O-])OC1=O ZINC001588468557 983500763 /nfs/dbraw/zinc/50/07/63/983500763.db2.gz ZAFWDBWFARIFLX-JTQLQIEISA-N 0 2 252.270 0.195 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@@H](C)c1ncc(C(=O)[O-])s1 ZINC001588484224 983523204 /nfs/dbraw/zinc/52/32/04/983523204.db2.gz VCIGHZAJCWAGOA-ZETCQYMHSA-N 0 2 267.310 0.241 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588598966 983687287 /nfs/dbraw/zinc/68/72/87/983687287.db2.gz BACPCSCWMKEKLD-SRVKXCTJSA-N 0 2 293.323 0.503 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588598966 983687289 /nfs/dbraw/zinc/68/72/89/983687289.db2.gz BACPCSCWMKEKLD-SRVKXCTJSA-N 0 2 293.323 0.503 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588598967 983687356 /nfs/dbraw/zinc/68/73/56/983687356.db2.gz BACPCSCWMKEKLD-TUAOUCFPSA-N 0 2 293.323 0.503 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588598967 983687358 /nfs/dbraw/zinc/68/73/58/983687358.db2.gz BACPCSCWMKEKLD-TUAOUCFPSA-N 0 2 293.323 0.503 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662824 983791907 /nfs/dbraw/zinc/79/19/07/983791907.db2.gz HWLVWQYTTZWAFZ-JGVFFNPUSA-N 0 2 252.274 0.329 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662824 983791909 /nfs/dbraw/zinc/79/19/09/983791909.db2.gz HWLVWQYTTZWAFZ-JGVFFNPUSA-N 0 2 252.274 0.329 20 30 CCEDLN Cc1[nH]c(C#N)cc1C(=O)N[C@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001599942446 985471296 /nfs/dbraw/zinc/47/12/96/985471296.db2.gz KHWOVVCGBCEQBB-LLVKDONJSA-N 0 2 287.279 0.275 20 30 CCEDLN COC(=O)[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCO[C@@H](C)C#N ZINC001598779008 995962466 /nfs/dbraw/zinc/96/24/66/995962466.db2.gz PULQNBLEIJNKNU-DCAQKATOSA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1CC[C@H](C(=O)[O-])C[N@H+]1CCO[C@@H](C)C#N ZINC001598779008 995962472 /nfs/dbraw/zinc/96/24/72/995962472.db2.gz PULQNBLEIJNKNU-DCAQKATOSA-N 0 2 284.312 0.253 20 30 CCEDLN CO[C@@H]1C[N@@H+]([C@@H](C(=O)[O-])c2ccc(C#N)cc2)C[C@H]1O ZINC001599323468 997622349 /nfs/dbraw/zinc/62/23/49/997622349.db2.gz UMYDPHRVEMQNIL-JHJVBQTASA-N 0 2 276.292 0.375 20 30 CCEDLN CO[C@@H]1C[N@H+]([C@@H](C(=O)[O-])c2ccc(C#N)cc2)C[C@H]1O ZINC001599323468 997622356 /nfs/dbraw/zinc/62/23/56/997622356.db2.gz UMYDPHRVEMQNIL-JHJVBQTASA-N 0 2 276.292 0.375 20 30 CCEDLN N#Cc1cc(C#N)c(SCc2n[nH]c(=O)[nH]2)nc1N ZINC000091577698 349468801 /nfs/dbraw/zinc/46/88/01/349468801.db2.gz NXPFSFMUSRYAEN-UHFFFAOYSA-N 0 2 273.281 0.111 20 30 CCEDLN Cc1cn2c(n1)C[C@@H](C(=O)N=c1[nH][nH]c(C)c1C#N)CC2 ZINC000600827381 362075469 /nfs/dbraw/zinc/07/54/69/362075469.db2.gz SUYSXUCTSDPTQD-JTQLQIEISA-N 0 2 284.323 0.718 20 30 CCEDLN Cc1nn(C)c(C)c1[C@@H](C)C(=O)N=c1[nH][nH]cc1C#N ZINC000601638378 362336321 /nfs/dbraw/zinc/33/63/21/362336321.db2.gz ALVZTDALVGERCP-SSDOTTSWSA-N 0 2 272.312 0.796 20 30 CCEDLN CCC[C@@H](CCO)NC(=O)CNc1ccc(C#N)cn1 ZINC000601712919 362361280 /nfs/dbraw/zinc/36/12/80/362361280.db2.gz MVGQEISVQMNARK-LBPRGKRZSA-N 0 2 276.340 0.454 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC[NH+](CCc2cnccn2)CC1 ZINC000601887638 362417196 /nfs/dbraw/zinc/41/71/96/362417196.db2.gz GIVMLLAGZDQVCT-LBPRGKRZSA-N 0 2 273.340 0.323 20 30 CCEDLN N#Cc1ccc(NCC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000358351613 232085734 /nfs/dbraw/zinc/08/57/34/232085734.db2.gz GVCWHJSRYKKYQF-UHFFFAOYSA-N 0 2 272.268 0.110 20 30 CCEDLN N#Cc1ccc([N+](=O)[O-])c(NCc2n[nH]c(=O)[nH]2)c1 ZINC000341374737 137086756 /nfs/dbraw/zinc/08/67/56/137086756.db2.gz MNXBYJNKJZKTEH-UHFFFAOYSA-N 0 2 260.213 0.902 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2COc3ccccc3O2)[nH]c1C#N ZINC000045580595 348338816 /nfs/dbraw/zinc/33/88/16/348338816.db2.gz XZACIMFDAGQJER-LBPRGKRZSA-N 0 2 295.258 0.932 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc2c(c1)OCCO2 ZINC000050222536 348470608 /nfs/dbraw/zinc/47/06/08/348470608.db2.gz UTOTURHNEOYCSL-UHFFFAOYSA-N 0 2 261.237 0.248 20 30 CCEDLN CC(C)(C)n1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)nn1 ZINC000192038290 351781654 /nfs/dbraw/zinc/78/16/54/351781654.db2.gz DKLXMTZGTSLCCK-UHFFFAOYSA-N 0 2 284.283 0.752 20 30 CCEDLN C#CC[N@@H+](C)CCCNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000296168252 353934790 /nfs/dbraw/zinc/93/47/90/353934790.db2.gz BGFNGIUUWIGSOQ-ZDUSSCGKSA-N 0 2 277.372 0.526 20 30 CCEDLN C[N@@H+]1CCN(C(=O)NCc2cccc(C#N)c2)[C@@H](C[NH3+])C1 ZINC000557113820 291022869 /nfs/dbraw/zinc/02/28/69/291022869.db2.gz WMPARAOZQUZTEB-AWEZNQCLSA-N 0 2 287.367 0.343 20 30 CCEDLN C[C@@H](Oc1cccnc1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000352610932 356031031 /nfs/dbraw/zinc/03/10/31/356031031.db2.gz ZHNJKFYSFHIXLN-MRVPVSSYSA-N 0 2 282.263 0.954 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2OC[C@@H]3COCC[C@@H]23)c1C#N ZINC000356165117 356714904 /nfs/dbraw/zinc/71/49/04/356714904.db2.gz MMVSXSDXFDULSC-IQJOONFLSA-N 0 2 276.296 0.002 20 30 CCEDLN COC[C@H](C)[C@@H](C)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000360453097 357015463 /nfs/dbraw/zinc/01/54/63/357015463.db2.gz BDPQPTWWISSLMR-JGVFFNPUSA-N 0 2 250.302 0.869 20 30 CCEDLN Cc1cc(CNC(=O)N=c2[nH]n(C)cc2C#N)n[nH]1 ZINC000610563225 363577954 /nfs/dbraw/zinc/57/79/54/363577954.db2.gz WPJYMWZJMNDQQM-UHFFFAOYSA-N 0 2 259.273 0.067 20 30 CCEDLN N#Cc1nc(NC(=O)c2cnn(C3CC3)c2)[nH]c1C#N ZINC000530261350 358387112 /nfs/dbraw/zinc/38/71/12/358387112.db2.gz ACTRISDMLRPDJS-UHFFFAOYSA-N 0 2 267.252 0.937 20 30 CCEDLN N#CCCC[NH+]1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000611072263 363654952 /nfs/dbraw/zinc/65/49/52/363654952.db2.gz NBWXHRACLGQJIT-ZDUSSCGKSA-N 0 2 264.373 0.704 20 30 CCEDLN N#CCCCCCC(=O)N1CCN2C(=O)NC[C@@H]2C1 ZINC000588636651 359326075 /nfs/dbraw/zinc/32/60/75/359326075.db2.gz KCZQERYIPUAGFM-LLVKDONJSA-N 0 2 264.329 0.696 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1c[nH]c(C(N)=O)c1 ZINC000588766707 359335934 /nfs/dbraw/zinc/33/59/34/359335934.db2.gz DSDUTMQRNBMNNN-UHFFFAOYSA-N 0 2 284.279 0.260 20 30 CCEDLN C=CCn1c(=[NH2+])[n-]nc1SCC1(C(=O)OC)CC1 ZINC000591125154 359561047 /nfs/dbraw/zinc/56/10/47/359561047.db2.gz HETRPYLQKMARRF-UHFFFAOYSA-N 0 2 268.342 0.922 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000592796442 359938814 /nfs/dbraw/zinc/93/88/14/359938814.db2.gz DIQMMSRQXYSANL-JTQLQIEISA-N 0 2 298.306 0.797 20 30 CCEDLN Cc1cc(=NC(=O)C(=O)N2CC[C@@](C)(C#N)C2)[nH]nc1C ZINC000595212154 360451629 /nfs/dbraw/zinc/45/16/29/360451629.db2.gz HJOPZYWGRCRCCV-AWEZNQCLSA-N 0 2 287.323 0.216 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)c2cnn(C)c2)c1C#N ZINC000563991082 291262767 /nfs/dbraw/zinc/26/27/67/291262767.db2.gz JYAIABQVVWCGMG-SSDOTTSWSA-N 0 2 258.285 0.487 20 30 CCEDLN CCN(C(=O)Cc1n[nH]c(=NC)s1)[C@@H](C)C#N ZINC000598361991 361396827 /nfs/dbraw/zinc/39/68/27/361396827.db2.gz UUOXWJRPKHQUHQ-ZETCQYMHSA-N 0 2 253.331 0.305 20 30 CCEDLN CCNc1ncc(C(=O)N=c2[nH][nH]cc2C#N)s1 ZINC000598911564 361530447 /nfs/dbraw/zinc/53/04/47/361530447.db2.gz GVPBIPWRBQJCNU-UHFFFAOYSA-N 0 2 262.298 0.266 20 30 CCEDLN C=C(C)CN(C)C(=O)C(=O)N=c1nc2n([nH]1)CCCC2 ZINC000621703818 366845635 /nfs/dbraw/zinc/84/56/35/366845635.db2.gz PLAASRWVGJXHBR-UHFFFAOYSA-N 0 2 277.328 0.009 20 30 CCEDLN C=CC[C@H]1CCN(C(=O)Cc2n[nH]c(=NC)s2)C1 ZINC000628490865 369276098 /nfs/dbraw/zinc/27/60/98/369276098.db2.gz ICRILZIPCIFDSJ-VIFPVBQESA-N 0 2 266.370 0.969 20 30 CCEDLN Cc1nsc(C)c1Cn1c(=O)[nH]cc(C#N)c1=O ZINC000567366510 291478744 /nfs/dbraw/zinc/47/87/44/291478744.db2.gz AQJHUAAXKXWNTR-UHFFFAOYSA-N 0 2 262.294 0.530 20 30 CCEDLN C=CCOCC(=O)N=c1nc(C(C)(C)OC)[nH]s1 ZINC000634153565 371912475 /nfs/dbraw/zinc/91/24/75/371912475.db2.gz MLGOFGBUEXJYGA-UHFFFAOYSA-N 0 2 271.342 0.983 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@](C)(COC)C(=O)[O-])nn1 ZINC000656566840 412829079 /nfs/dbraw/zinc/82/90/79/412829079.db2.gz XBIHUWLFTXUGRZ-GFCCVEGCSA-N 0 2 268.317 0.434 20 30 CCEDLN CCc1nc(C)c(Cn2c(=O)[nH]cc(C#N)c2=O)o1 ZINC000570331567 291749550 /nfs/dbraw/zinc/74/95/50/291749550.db2.gz CEGDVGJEJQVNDF-UHFFFAOYSA-N 0 2 260.253 0.315 20 30 CCEDLN N#C[C@@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000187268697 260030852 /nfs/dbraw/zinc/03/08/52/260030852.db2.gz CWPQBJMCDNLVOH-SECBINFHSA-N 0 2 277.236 0.665 20 30 CCEDLN C#CCCCC(=O)O[C@H](C)c1cn(CC(=O)OC)nn1 ZINC000190718777 388997874 /nfs/dbraw/zinc/99/78/74/388997874.db2.gz QMYSDXKNSORPEI-SNVBAGLBSA-N 0 2 279.296 0.859 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N1CCOC[C@@H]1C#N)c2=O ZINC000358349468 389149590 /nfs/dbraw/zinc/14/95/90/389149590.db2.gz NSPONBHDAMVWKU-QMMMGPOBSA-N 0 2 287.279 0.038 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)NC(=O)c2ccco2)c1C#N ZINC000431686489 389864706 /nfs/dbraw/zinc/86/47/06/389864706.db2.gz QYVHCRABXJONKO-QMMMGPOBSA-N 0 2 287.279 0.362 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C(=O)c2ccc(O)cc2)c1C#N ZINC000436615291 389980541 /nfs/dbraw/zinc/98/05/41/389980541.db2.gz FDJIFKUMKZNFMV-UHFFFAOYSA-N 0 2 270.248 0.539 20 30 CCEDLN COCC1(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1 ZINC000578993468 390132168 /nfs/dbraw/zinc/13/21/68/390132168.db2.gz VSVMQMTUHHIREF-UHFFFAOYSA-N 0 2 259.269 0.908 20 30 CCEDLN CC(=O)N[C@H](C(=O)N=c1[nH][nH]c(C)c1C#N)C(C)C ZINC000570841013 390721190 /nfs/dbraw/zinc/72/11/90/390721190.db2.gz YHOCDSMQOUBVAA-JTQLQIEISA-N 0 2 263.301 0.111 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@H](c3nn[nH]n3)C2)cc1O ZINC000526944879 390685027 /nfs/dbraw/zinc/68/50/27/390685027.db2.gz ZWXKBOFUXKDWSD-NSHDSACASA-N 0 2 298.306 0.797 20 30 CCEDLN C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2nn(C)cc2C#N)C1 ZINC000531780775 390878405 /nfs/dbraw/zinc/87/84/05/390878405.db2.gz LTHPWCRRTNPEJV-AOOOYVTPSA-N 0 2 297.384 0.926 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2cncc(C#N)c2)no1 ZINC000357376900 144086366 /nfs/dbraw/zinc/08/63/66/144086366.db2.gz XHKIUCLXAZZEQY-UHFFFAOYSA-N 0 2 265.254 0.446 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357256049 260169413 /nfs/dbraw/zinc/16/94/13/260169413.db2.gz KFFFFNAZJSOVLK-KOLCDFICSA-N 0 2 260.297 0.931 20 30 CCEDLN C=CC[C@@H](CO)CN=c1ccc(C(=O)OC)n[nH]1 ZINC000340903409 263308761 /nfs/dbraw/zinc/30/87/61/263308761.db2.gz VKCCZLFREHQFKZ-SECBINFHSA-N 0 2 251.286 0.282 20 30 CCEDLN C[N@@H+]1CCO[C@@H]2CN(C(=O)N=c3cn[n-]s3)C[C@H]21 ZINC000330269914 290097852 /nfs/dbraw/zinc/09/78/52/290097852.db2.gz SOXGYABGTSCCKY-HTQZYQBOSA-N 0 2 269.330 0.098 20 30 CCEDLN C[N@H+]1CCO[C@@H]2CN(C(=O)N=c3cn[n-]s3)C[C@H]21 ZINC000330269914 290097853 /nfs/dbraw/zinc/09/78/53/290097853.db2.gz SOXGYABGTSCCKY-HTQZYQBOSA-N 0 2 269.330 0.098 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NC2(C#N)CCSCC2)s1 ZINC000353876616 290328253 /nfs/dbraw/zinc/32/82/53/290328253.db2.gz STSKHDOHHBGXAW-UHFFFAOYSA-N 0 2 297.409 0.450 20 30 CCEDLN COc1cc[nH]c(=O)c1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000582567088 329109258 /nfs/dbraw/zinc/10/92/58/329109258.db2.gz RXSBLDPPRXWOIP-UHFFFAOYSA-N 0 2 299.290 0.942 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)N2CCO[C@H](C#N)C2)[nH]1 ZINC000541507133 333777659 /nfs/dbraw/zinc/77/76/59/333777659.db2.gz OOWNLHORVYOKKG-SECBINFHSA-N 0 2 278.316 0.211 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436930408 517344801 /nfs/dbraw/zinc/34/48/01/517344801.db2.gz HODYYOVJWNKXMO-SSDOTTSWSA-N 0 2 252.226 0.577 20 30 CCEDLN CNC(=O)c1ccc(C(=O)N=c2[nH][nH]c(C)c2C#N)cn1 ZINC000357248378 536412948 /nfs/dbraw/zinc/41/29/48/536412948.db2.gz VVYJFBZHMQVCHR-UHFFFAOYSA-N 0 2 284.279 0.019 20 30 CCEDLN CC(C)C[C@@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742617357 581111913 /nfs/dbraw/zinc/11/19/13/581111913.db2.gz JDOCOBLXJSFHQZ-YUMQZZPRSA-N 0 2 268.342 0.597 20 30 CCEDLN N#Cc1ccc(NCC(=O)NOC[C@@H]2CCOC2)nc1 ZINC000788569716 581116598 /nfs/dbraw/zinc/11/65/98/581116598.db2.gz JVNLKLGKEBECBE-LLVKDONJSA-N 0 2 276.296 0.449 20 30 CCEDLN COC[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)OC ZINC000777870623 581137955 /nfs/dbraw/zinc/13/79/55/581137955.db2.gz VEQKYOZXDLNELQ-MBGMWABPSA-N 0 2 282.252 0.907 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1[C@@H]2CCCO[C@H]12 ZINC000780445771 581228597 /nfs/dbraw/zinc/22/85/97/581228597.db2.gz QXYURYIDFGJWNZ-WJZNIJOASA-N 0 2 273.292 0.737 20 30 CCEDLN C[C@@H]1C[C@H](C)N1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000792083291 581247280 /nfs/dbraw/zinc/24/72/80/581247280.db2.gz XILLOFFGVTYZDZ-SPFKRNIBSA-N 0 2 292.339 0.705 20 30 CCEDLN CCn1cc(CC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cn1 ZINC000781515470 581271288 /nfs/dbraw/zinc/27/12/88/581271288.db2.gz BMIDUBWRDBKZDF-NSHDSACASA-N 0 2 285.307 0.771 20 30 CCEDLN Cc1cc(C#N)ccc1S(=O)(=O)Nc1cnnn1C ZINC000788206852 581485502 /nfs/dbraw/zinc/48/55/02/581485502.db2.gz ZURLENWHYOMGLB-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN Cn1ncc2c1nc(N=NCC[C@@H]1CCOC1)[nH]c2=O ZINC000765579697 581526374 /nfs/dbraw/zinc/52/63/74/581526374.db2.gz ZIALTXKMYNXZPV-MRVPVSSYSA-N 0 2 276.300 0.893 20 30 CCEDLN COc1ncc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000734015738 581540954 /nfs/dbraw/zinc/54/09/54/581540954.db2.gz PJJIZXLVYVPKES-UHFFFAOYSA-N 0 2 269.224 0.204 20 30 CCEDLN N#Cc1nc(NC(=O)CCCn2ccccc2=O)[nH]c1C#N ZINC000735114420 581624332 /nfs/dbraw/zinc/62/43/32/581624332.db2.gz IXENZBLPTGLJQU-UHFFFAOYSA-N 0 2 296.290 0.734 20 30 CCEDLN CCOCCOCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770870764 581679822 /nfs/dbraw/zinc/67/98/22/581679822.db2.gz FGHQHJYLBCKIKS-JTQLQIEISA-N 0 2 279.296 0.365 20 30 CCEDLN CC[C@@]1(C)NC(=O)N(NC(=O)c2ccc(C#N)s2)C1=O ZINC000769852421 581711351 /nfs/dbraw/zinc/71/13/51/581711351.db2.gz IOFBESIUKWRCFM-GFCCVEGCSA-N 0 2 292.320 0.985 20 30 CCEDLN C=CCNC(=O)COC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000759121682 581784023 /nfs/dbraw/zinc/78/40/23/581784023.db2.gz FIFZRTQMUZHBNL-UHFFFAOYSA-N 0 2 296.245 0.289 20 30 CCEDLN C[C@@H](C#N)CN(C)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742575138 581786781 /nfs/dbraw/zinc/78/67/81/581786781.db2.gz YPUZWVDKEWPXFY-BQBZGAKWSA-N 0 2 254.315 0.161 20 30 CCEDLN C=C1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000742642494 581789396 /nfs/dbraw/zinc/78/93/96/581789396.db2.gz PDMPGHPHIHSDMG-QMMMGPOBSA-N 0 2 253.327 0.721 20 30 CCEDLN CC(C)[C@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742657080 581790381 /nfs/dbraw/zinc/79/03/81/581790381.db2.gz LKNZJBFQXPAAHM-BQBZGAKWSA-N 0 2 254.315 0.207 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000737078728 581897959 /nfs/dbraw/zinc/89/79/59/581897959.db2.gz RHQIVDSTYMYTBW-GHMZBOCLSA-N 0 2 267.329 0.544 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000737078728 581897960 /nfs/dbraw/zinc/89/79/60/581897960.db2.gz RHQIVDSTYMYTBW-GHMZBOCLSA-N 0 2 267.329 0.544 20 30 CCEDLN COC(=O)N[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000762082835 581930728 /nfs/dbraw/zinc/93/07/28/581930728.db2.gz VEFXOTNUKMWYSI-JGVFFNPUSA-N 0 2 278.268 0.056 20 30 CCEDLN C[N@H+](CC(=O)NCC#N)[C@@H](C(=O)[O-])c1ccccc1 ZINC000737393722 581951920 /nfs/dbraw/zinc/95/19/20/581951920.db2.gz OGBGNLNDAKKPLS-GFCCVEGCSA-N 0 2 261.281 0.384 20 30 CCEDLN C[N@@H+](CC(=O)NCC#N)[C@@H](C(=O)[O-])c1ccccc1 ZINC000737393722 581951921 /nfs/dbraw/zinc/95/19/21/581951921.db2.gz OGBGNLNDAKKPLS-GFCCVEGCSA-N 0 2 261.281 0.384 20 30 CCEDLN C#CCCCNC(=O)N(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000823444010 612981183 /nfs/dbraw/zinc/98/11/83/612981183.db2.gz AWDPTMUZOZXKLI-UHFFFAOYSA-N 0 2 296.371 0.337 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)NCc1ccc(C#N)cc1 ZINC000817772373 597472395 /nfs/dbraw/zinc/47/23/95/597472395.db2.gz WNIHMJKXMQSPDI-SNVBAGLBSA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)NCc1ccc(C#N)cc1 ZINC000817772373 597472398 /nfs/dbraw/zinc/47/23/98/597472398.db2.gz WNIHMJKXMQSPDI-SNVBAGLBSA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CCC[C@H]1CNC(=O)c1[nH]ncc1F ZINC000956189865 617290169 /nfs/dbraw/zinc/29/01/69/617290169.db2.gz FSGGPLDWVOUINO-IUCAKERBSA-N 0 2 293.302 0.429 20 30 CCEDLN C#CCC1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCC1 ZINC000886790176 612968732 /nfs/dbraw/zinc/96/87/32/612968732.db2.gz UIAPCUBPENFRFD-QMMMGPOBSA-N 0 2 265.338 0.605 20 30 CCEDLN C#CCOCCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C ZINC000815983796 612990497 /nfs/dbraw/zinc/99/04/97/612990497.db2.gz RJZWYRKCMVITGA-VIFPVBQESA-N 0 2 295.257 0.883 20 30 CCEDLN C#C[C@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(C)(C)C ZINC000813778247 613134134 /nfs/dbraw/zinc/13/41/34/613134134.db2.gz UHFCJQMGAKEBBO-SFYZADRCSA-N 0 2 267.354 0.707 20 30 CCEDLN C#CC[NH+]1CC[C@H](NC(=O)[C@H]2C[N@@H+](C)CCO2)C(C)(C)C1 ZINC000940648665 613263585 /nfs/dbraw/zinc/26/35/85/613263585.db2.gz GNHKRGKVMPGCQX-KGLIPLIRSA-N 0 2 293.411 0.167 20 30 CCEDLN C=C(C)C[C@H](NC(=O)CCc1c[nH]c[nH+]1)C(=O)[O-] ZINC000910292361 613358642 /nfs/dbraw/zinc/35/86/42/613358642.db2.gz PEPDENBGGYGGGW-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(C)C[C@H](NC(=O)CCc1c[nH+]c[nH]1)C(=O)[O-] ZINC000910292361 613358643 /nfs/dbraw/zinc/35/86/43/613358643.db2.gz PEPDENBGGYGGGW-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCC(C)(C)CNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000817457594 613452836 /nfs/dbraw/zinc/45/28/36/613452836.db2.gz UVAXFYHLIIRCOG-UHFFFAOYSA-N 0 2 289.339 0.790 20 30 CCEDLN C=CCC(F)(F)C(=O)NCc1nnc(COC)[nH]1 ZINC000855517489 613455171 /nfs/dbraw/zinc/45/51/71/613455171.db2.gz TWDLMFKWJDWTGQ-UHFFFAOYSA-N 0 2 260.244 0.779 20 30 CCEDLN C=CCCONC(=O)CS[C@@H]1CCS(=O)(=O)C1 ZINC000856029199 613576805 /nfs/dbraw/zinc/57/68/05/613576805.db2.gz DASNXKGFWYITAQ-SECBINFHSA-N 0 2 279.383 0.531 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909713521 613590189 /nfs/dbraw/zinc/59/01/89/613590189.db2.gz FTWGMMKJWMSODR-MNOVXSKESA-N 0 2 277.324 0.981 20 30 CCEDLN C=CC[N@@H+](C/C=C(\C)C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000825682147 613641771 /nfs/dbraw/zinc/64/17/71/613641771.db2.gz PNERCWFRRHJYKJ-INJWIWPUSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C=C(\C)C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000825682147 613641773 /nfs/dbraw/zinc/64/17/73/613641773.db2.gz PNERCWFRRHJYKJ-INJWIWPUSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000846118417 613642650 /nfs/dbraw/zinc/64/26/50/613642650.db2.gz PASCIPHZJYYNRN-JTQLQIEISA-N 0 2 251.286 0.933 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000908746751 613642702 /nfs/dbraw/zinc/64/27/02/613642702.db2.gz DNXINECLFOIXRD-UHFFFAOYSA-N 0 2 299.371 0.379 20 30 CCEDLN CC#CCS(=O)(=O)[N-]C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000845543552 613646115 /nfs/dbraw/zinc/64/61/15/613646115.db2.gz BOSBCRCLTRPBHT-JTQLQIEISA-N 0 2 269.326 0.304 20 30 CCEDLN CC(=[NH+]NCCC[NH+]1CCOCC1)c1csc(N)n1 ZINC000799492579 613654890 /nfs/dbraw/zinc/65/48/90/613654890.db2.gz UWLMDEBSAYOZFS-UHFFFAOYSA-N 0 2 283.401 0.761 20 30 CCEDLN CC(=NNC[C@@H](C)O)c1cc([N+](=O)[O-])ccc1O ZINC000814961775 613655543 /nfs/dbraw/zinc/65/55/43/613655543.db2.gz RSYMIDMBLIAXDD-SSDOTTSWSA-N 0 2 253.258 0.995 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1[nH+]cc2n1CCCC2 ZINC000870140434 613852966 /nfs/dbraw/zinc/85/29/66/613852966.db2.gz HVZCFLQMZBUJPM-NSHDSACASA-N 0 2 272.308 0.844 20 30 CCEDLN CC(C)NC(=O)[C@H](C#N)C(=O)C[N@H+](C)[C@@H]1CCSC1 ZINC000123662674 613933843 /nfs/dbraw/zinc/93/38/43/613933843.db2.gz VUAKDORRGBXCAS-GHMZBOCLSA-N 0 2 283.397 0.657 20 30 CCEDLN CC[S@](C)(=O)=NS(=O)(=O)N[C@@H](C#N)CC(C)C ZINC000906061055 616021744 /nfs/dbraw/zinc/02/17/44/616021744.db2.gz NUGGSRWWGTXRIR-ABKXIKBNSA-N 0 2 281.403 0.877 20 30 CCEDLN CN1CCC[C@@H]([NH2+][C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000830935330 616190970 /nfs/dbraw/zinc/19/09/70/616190970.db2.gz WFWBMLACQIJHCF-CHWSQXEVSA-N 0 2 287.319 0.894 20 30 CCEDLN COC1CC(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1 ZINC000860612777 616504089 /nfs/dbraw/zinc/50/40/89/616504089.db2.gz JVDDMMZFQXLWSI-UDNWOFFPSA-N 0 2 261.281 0.737 20 30 CCEDLN COC(=O)CCN(CC#N)C(=O)C(F)C(F)(F)F ZINC000871344047 616545740 /nfs/dbraw/zinc/54/57/40/616545740.db2.gz VCVIENFOAQBAHT-ZETCQYMHSA-N 0 2 270.182 0.802 20 30 CCEDLN COC(=O)CCN(CC#N)C(=O)[C@H](F)C(F)(F)F ZINC000871344047 616545743 /nfs/dbraw/zinc/54/57/43/616545743.db2.gz VCVIENFOAQBAHT-ZETCQYMHSA-N 0 2 270.182 0.802 20 30 CCEDLN COC(=O)CN(CC#N)C(=O)C(F)C(F)(F)F ZINC000815663147 616587097 /nfs/dbraw/zinc/58/70/97/616587097.db2.gz ONXJDLQYZPGOSZ-ZCFIWIBFSA-N 0 2 256.155 0.412 20 30 CCEDLN COC(=O)CN(CC#N)C(=O)[C@@H](F)C(F)(F)F ZINC000815663147 616587105 /nfs/dbraw/zinc/58/71/05/616587105.db2.gz ONXJDLQYZPGOSZ-ZCFIWIBFSA-N 0 2 256.155 0.412 20 30 CCEDLN N#CCN[C@@H]1CC[C@@H]2CN(C(=O)Cc3c[nH+]c[nH]3)C[C@H]12 ZINC001026364796 625414925 /nfs/dbraw/zinc/41/49/25/625414925.db2.gz MLMKHTPDRFTMJL-KGYLQXTDSA-N 0 2 273.340 0.302 20 30 CCEDLN N#CCN1CCCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000981207276 631248772 /nfs/dbraw/zinc/24/87/72/631248772.db2.gz OLSAEZOPZIJHLN-MRVPVSSYSA-N 0 2 267.226 0.945 20 30 CCEDLN N#CCN1CCCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000981207276 631248783 /nfs/dbraw/zinc/24/87/83/631248783.db2.gz OLSAEZOPZIJHLN-MRVPVSSYSA-N 0 2 267.226 0.945 20 30 CCEDLN C[C@H](C#N)C(=O)N1CCC[C@@H]1CNC(=O)c1[nH]ncc1F ZINC000944250919 638765929 /nfs/dbraw/zinc/76/59/29/638765929.db2.gz FSGGPLDWVOUINO-RKDXNWHRSA-N 0 2 293.302 0.429 20 30 CCEDLN N#CCN[C@@H]1CCCN(C(=O)C(F)C(F)(F)F)C1 ZINC000999210435 638967753 /nfs/dbraw/zinc/96/77/53/638967753.db2.gz QUKOLGAHHGVOTD-SFYZADRCSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN[C@@H]1CCCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC000999210435 638967755 /nfs/dbraw/zinc/96/77/55/638967755.db2.gz QUKOLGAHHGVOTD-SFYZADRCSA-N 0 2 267.226 0.991 20 30 CCEDLN C[C@H](C#N)OCCOC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000801862337 640671976 /nfs/dbraw/zinc/67/19/76/640671976.db2.gz BUOMDVSXROGOGG-SSDOTTSWSA-N 0 2 296.245 0.915 20 30 CCEDLN O=C1NC(=O)C(=NNCc2cnc3ccccc3c2)C(=O)N1 ZINC000814225552 641061121 /nfs/dbraw/zinc/06/11/21/641061121.db2.gz TZQZOYDXCZMXRM-UHFFFAOYSA-N 0 2 297.274 0.046 20 30 CCEDLN O=C(N[C@@H]1CCN(O)C1=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000816690628 641190536 /nfs/dbraw/zinc/19/05/36/641190536.db2.gz XYGVJUPUYNGWGT-MRVPVSSYSA-N 0 2 281.224 0.020 20 30 CCEDLN C#CC[NH+]1CCC2(C[C@H]2NC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC001016574566 650745841 /nfs/dbraw/zinc/74/58/41/650745841.db2.gz GQNVQWILSPCMKD-LLVKDONJSA-N 0 2 288.351 0.641 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000850898860 643820315 /nfs/dbraw/zinc/82/03/15/643820315.db2.gz MOJOHGBTZWBPSY-AXTSPUMRSA-N 0 2 259.265 0.204 20 30 CCEDLN N#CCN[C@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001018878415 650918161 /nfs/dbraw/zinc/91/81/61/650918161.db2.gz NFGAXCYFAXPDKG-NKWVEPMBSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN[C@H]1CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001018878415 650918167 /nfs/dbraw/zinc/91/81/67/650918167.db2.gz NFGAXCYFAXPDKG-NKWVEPMBSA-N 0 2 253.199 0.601 20 30 CCEDLN Cn1nnc(NS(=O)(=O)c2cccc(F)c2C#N)n1 ZINC000127345796 646982327 /nfs/dbraw/zinc/98/23/27/646982327.db2.gz RJBNJPYKEZZPEJ-UHFFFAOYSA-N 0 2 282.260 0.022 20 30 CCEDLN N#Cc1ccc([C@H]2CN(Cc3n[nH]c(=O)[nH]3)CCO2)cc1 ZINC000933630814 649131062 /nfs/dbraw/zinc/13/10/62/649131062.db2.gz UFMNYIDFMNVBBW-GFCCVEGCSA-N 0 2 285.307 0.955 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC[C@@H]1CNC(=O)c1[nH]ncc1F ZINC000951976667 649575510 /nfs/dbraw/zinc/57/55/10/649575510.db2.gz UODSDHOIALOUSW-HTQZYQBOSA-N 0 2 279.275 0.039 20 30 CCEDLN CC#CC[N@@H+]1CC[C@H](CNC(=O)Cc2[nH]cc[nH+]2)C1 ZINC001266540345 790902387 /nfs/dbraw/zinc/90/23/87/790902387.db2.gz VBYKCXBLCJKYGO-GFCCVEGCSA-N 0 2 260.341 0.414 20 30 CCEDLN C=C1O[C@@H](C)C(=O)C1Oc1c(C(=O)OC)nc[nH]c1=O ZINC001233757730 806116247 /nfs/dbraw/zinc/11/62/47/806116247.db2.gz GPJKVYMDMRXJRE-YFKPBYRVSA-N 0 2 280.236 0.567 20 30 CCEDLN COC(=O)c1nc[nH]c(=O)c1OC1=C(C)O[C@@H](C)C1=O ZINC001233757730 806116253 /nfs/dbraw/zinc/11/62/53/806116253.db2.gz GPJKVYMDMRXJRE-YFKPBYRVSA-N 0 2 280.236 0.567 20 30 CCEDLN COC(C)(C)[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120875470 798953973 /nfs/dbraw/zinc/95/39/73/798953973.db2.gz XFJPRQDKQSEVRR-ZETCQYMHSA-N 0 2 266.301 0.171 20 30 CCEDLN N#C[C@]1(C(=O)NCCc2n[nH]c(=S)o2)CCCOC1 ZINC001138526005 799737766 /nfs/dbraw/zinc/73/77/66/799737766.db2.gz WVDBSLPNJVBJLM-LLVKDONJSA-N 0 2 282.325 0.337 20 30 CCEDLN CC[C@H](C)CC(=O)NC[C@@H](C)N(CC)CC(=O)NCC#N ZINC001153006725 800579819 /nfs/dbraw/zinc/57/98/19/800579819.db2.gz IEIQADTWRXJGRN-QWHCGFSZSA-N 0 2 296.415 0.889 20 30 CCEDLN N#C[C@@H]1COCCN1C(=O)c1c[nH]c2cnccc12 ZINC001153006619 800580062 /nfs/dbraw/zinc/58/00/62/800580062.db2.gz CGNWEQBPMAXIBO-SECBINFHSA-N 0 2 256.265 0.927 20 30 CCEDLN COc1nc(NCCNC(=O)C(F)(F)F)ncc1C#N ZINC001156200609 801128242 /nfs/dbraw/zinc/12/82/42/801128242.db2.gz VHMJDTHQLRMVNN-UHFFFAOYSA-N 0 2 289.217 0.447 20 30 CCEDLN N#Cc1c[nH]c2c1cccc2C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001157173931 801318111 /nfs/dbraw/zinc/31/81/11/801318111.db2.gz RZMBTYGGWHJFNX-UHFFFAOYSA-N 0 2 282.263 0.793 20 30 CCEDLN N#Cc1cncc(NS(=O)(=O)C2CCOCC2)n1 ZINC001259907884 808798235 /nfs/dbraw/zinc/79/82/35/808798235.db2.gz KCCAGFVTJNSPHS-UHFFFAOYSA-N 0 2 268.298 0.269 20 30 CCEDLN O=C(C#CC1CC1)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001227289681 805340390 /nfs/dbraw/zinc/34/03/90/805340390.db2.gz GMICOCQQXIKKTG-UHFFFAOYSA-N 0 2 289.339 0.004 20 30 CCEDLN CCOC(=O)C[C@@H](CC#N)Oc1nc(O)cc(=O)[nH]1 ZINC001228389497 805442891 /nfs/dbraw/zinc/44/28/91/805442891.db2.gz ZMDUVRZOBODAIK-SSDOTTSWSA-N 0 2 267.241 0.502 20 30 CCEDLN Cn1c(=O)[nH]c(NCCSC(F)(F)F)c(C#N)c1=O ZINC001262679547 809392282 /nfs/dbraw/zinc/39/22/82/809392282.db2.gz SETJKKCUGREYTF-UHFFFAOYSA-N 0 2 294.258 0.610 20 30 CCEDLN C#CC[N@H+]1CC[C@H](N(CC)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033806958 818944051 /nfs/dbraw/zinc/94/40/51/818944051.db2.gz QVFCDQPYLWROLV-NSHDSACASA-N 0 2 276.340 0.593 20 30 CCEDLN C#CC[N@@H+]1CC[C@H](N(CC)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033806958 818944057 /nfs/dbraw/zinc/94/40/57/818944057.db2.gz QVFCDQPYLWROLV-NSHDSACASA-N 0 2 276.340 0.593 20 30 CCEDLN CC#CC[NH+]1CCO[C@](C)(CNC(=O)C[N@H+](C)C(C)C)C1 ZINC001108420917 836046740 /nfs/dbraw/zinc/04/67/40/836046740.db2.gz CGBUWXHHZLCHSS-MRXNPFEDSA-N 0 2 295.427 0.557 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nnc(C)c(C)c1C#N ZINC001170367046 837312499 /nfs/dbraw/zinc/31/24/99/837312499.db2.gz YZMZZIKPWVAIDA-JTQLQIEISA-N 0 2 259.269 0.832 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nnc(C)c(C)c1C#N ZINC001170367046 837312508 /nfs/dbraw/zinc/31/25/08/837312508.db2.gz YZMZZIKPWVAIDA-JTQLQIEISA-N 0 2 259.269 0.832 20 30 CCEDLN CCOC(=O)C(C#N)Nc1ncc([N+](=O)[O-])cc1C#N ZINC001159320120 839127035 /nfs/dbraw/zinc/12/70/35/839127035.db2.gz NFKOSHZDCNWJJX-VIFPVBQESA-N 0 2 275.224 0.729 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1ncc([N+](=O)[O-])cc1C#N ZINC001159320120 839127039 /nfs/dbraw/zinc/12/70/39/839127039.db2.gz NFKOSHZDCNWJJX-VIFPVBQESA-N 0 2 275.224 0.729 20 30 CCEDLN C[C@H]1CN(O)C(=O)[C@H]1Nc1nc(Cl)nc2[nH]cnc21 ZINC001160173776 839701897 /nfs/dbraw/zinc/70/18/97/839701897.db2.gz UYIHPHDLMHXQBF-WHFBIAKZSA-N 0 2 282.691 0.654 20 30 CCEDLN C[N@@H+](CCN1CC[NH+](C)CC1)Cc1ccc(C#N)cn1 ZINC001144163309 839966601 /nfs/dbraw/zinc/96/66/01/839966601.db2.gz AOUHKBGWEGNGJK-UHFFFAOYSA-N 0 2 273.384 0.632 20 30 CCEDLN COC(=O)c1ccc(NS(=O)(=O)CC#N)cc1 ZINC000096470058 842074938 /nfs/dbraw/zinc/07/49/38/842074938.db2.gz SXCAXFWIFNGHGP-UHFFFAOYSA-N 0 2 254.267 0.738 20 30 CCEDLN CC(C#N)C(=O)n1oc(=O)nc1-c1ccc(N)cc1 ZINC001179893451 843068566 /nfs/dbraw/zinc/06/85/66/843068566.db2.gz BWMZMIRKJNJPSZ-ZETCQYMHSA-N 0 2 258.237 0.885 20 30 CCEDLN N#Cc1c(N)nn(C(=O)c2cc(-c3ccncc3)n[nH]2)c1N ZINC001189313066 845107159 /nfs/dbraw/zinc/10/71/59/845107159.db2.gz FLTLYPKVQDFOCT-UHFFFAOYSA-N 0 2 294.278 0.393 20 30 CCEDLN N#Cc1ncc(NS(=O)(=O)c2ccncc2)cn1 ZINC001190855696 845521465 /nfs/dbraw/zinc/52/14/65/845521465.db2.gz PVGMQTYTVGWFDR-UHFFFAOYSA-N 0 2 261.266 0.544 20 30 CCEDLN N#CCS(=O)(=O)N[C@@H](C#N)c1ccc(F)cc1 ZINC001192994092 845949046 /nfs/dbraw/zinc/94/90/46/845949046.db2.gz NYJORWUZRGYGGX-JTQLQIEISA-N 0 2 253.258 0.833 20 30 CCEDLN N#CCS(=O)(=O)Nc1c(F)c(F)ccc1CO ZINC001192981969 845943709 /nfs/dbraw/zinc/94/37/09/845943709.db2.gz BJVXUMRORPQPMT-UHFFFAOYSA-N 0 2 262.237 0.722 20 30 CCEDLN N#CCS(=O)(=O)Nc1cccc2c1NC(=O)NC2 ZINC001192986354 845945339 /nfs/dbraw/zinc/94/53/39/845945339.db2.gz ZCHZMZIETPAKFV-UHFFFAOYSA-N 0 2 266.282 0.587 20 30 CCEDLN N=C(c1nonc1N)N(O)C(=O)c1ccc(F)c(O)c1F ZINC001193771099 846151350 /nfs/dbraw/zinc/15/13/50/846151350.db2.gz UMPQRTPOSFFFPE-UHFFFAOYSA-N 0 2 299.193 0.493 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccccc2N)CCC1=O ZINC001193913838 846181702 /nfs/dbraw/zinc/18/17/02/846181702.db2.gz WDPPTWVJUNBHIY-SECBINFHSA-N 0 2 279.321 0.372 20 30 CCEDLN C#Cc1cnc(NS(=O)(=O)Cc2ccccn2)c(C#C)n1 ZINC001197789425 846963840 /nfs/dbraw/zinc/96/38/40/846963840.db2.gz VRUVIRFGBYONKP-UHFFFAOYSA-N 0 2 298.327 0.776 20 30 CCEDLN N#CCNC1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001100349228 855151984 /nfs/dbraw/zinc/15/19/84/855151984.db2.gz WHZIHOJDDJPIPE-KAVNDROISA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNC1CC(CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001100349228 855151987 /nfs/dbraw/zinc/15/19/87/855151987.db2.gz WHZIHOJDDJPIPE-KAVNDROISA-N 0 2 267.226 0.895 20 30 CCEDLN C=C[C@@H](CCC(=O)[O-])[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC001119611818 856777051 /nfs/dbraw/zinc/77/70/51/856777051.db2.gz MKCLQKBANKYOOO-VIFPVBQESA-N 0 2 267.333 0.937 20 30 CCEDLN C=CC[C@H](NC(=O)NCC[N@H+]1CCOCC1(C)C)C(=O)[O-] ZINC001119638106 856798140 /nfs/dbraw/zinc/79/81/40/856798140.db2.gz HGXXAEXOIBWHGR-NSHDSACASA-N 0 2 299.371 0.426 20 30 CCEDLN C=CC[C@H](NC(=O)NCC[N@@H+]1CCOCC1(C)C)C(=O)[O-] ZINC001119638106 856798143 /nfs/dbraw/zinc/79/81/43/856798143.db2.gz HGXXAEXOIBWHGR-NSHDSACASA-N 0 2 299.371 0.426 20 30 CCEDLN C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[NH+](C)C1CCC1 ZINC001032447792 897573277 /nfs/dbraw/zinc/57/32/77/897573277.db2.gz ZRYDEJKEUCDMMD-KBPBESRZSA-N 0 2 263.385 0.942 20 30 CCEDLN C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[NH+](C)C1CCC1 ZINC001032447465 897574916 /nfs/dbraw/zinc/57/49/16/897574916.db2.gz LYAWHPRYBLVTEU-KBPBESRZSA-N 0 2 261.369 0.389 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCCC23CC3)c(C#N)c1=O ZINC001337237314 921221563 /nfs/dbraw/zinc/22/15/63/921221563.db2.gz MGLHTUOSXKKNFO-SECBINFHSA-N 0 2 260.297 0.690 20 30 CCEDLN CC(C)[C@@H]1C[C@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001338010226 921337815 /nfs/dbraw/zinc/33/78/15/921337815.db2.gz SABCVBSKUOETPV-IUCAKERBSA-N 0 2 262.313 0.649 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC001329213971 915747939 /nfs/dbraw/zinc/74/79/39/915747939.db2.gz CGMLSXRWYPUADW-STQMWFEESA-N 0 2 296.367 0.775 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC001329213971 915747948 /nfs/dbraw/zinc/74/79/48/915747948.db2.gz CGMLSXRWYPUADW-STQMWFEESA-N 0 2 296.367 0.775 20 30 CCEDLN C=CC[C@@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC001334187991 919410124 /nfs/dbraw/zinc/41/01/24/919410124.db2.gz ONWFBSLNDBAHKU-SNVBAGLBSA-N 0 2 251.286 0.498 20 30 CCEDLN C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCOCC1 ZINC001339867067 921859036 /nfs/dbraw/zinc/85/90/36/921859036.db2.gz JTTWTIKGFOUWOV-UHFFFAOYSA-N 0 2 295.734 0.739 20 30 CCEDLN N#Cc1csc(C(=O)NCC2=NC(=O)CC(=O)N2)c1 ZINC001418617528 922310034 /nfs/dbraw/zinc/31/00/34/922310034.db2.gz DKQMLWDCNCBKGT-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN N#Cc1csc(C(=O)NCc2nc(O)cc(=O)[nH]2)c1 ZINC001418617528 922310043 /nfs/dbraw/zinc/31/00/43/922310043.db2.gz DKQMLWDCNCBKGT-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN Cn1ccnc1[C@@H](C#N)C(=O)C1(n2cccn2)CC1 ZINC001342163352 922841847 /nfs/dbraw/zinc/84/18/47/922841847.db2.gz CGPSFKJRKGGMLY-JTQLQIEISA-N 0 2 255.281 0.982 20 30 CCEDLN N#CC(C(=O)c1cc2n(n1)CCCO2)c1ccncn1 ZINC001344037552 923537679 /nfs/dbraw/zinc/53/76/79/923537679.db2.gz WKSGIIMMZCKDEY-SECBINFHSA-N 0 2 269.264 0.946 20 30 CCEDLN N#C[C@@H](C(=O)c1cc2n(n1)CCCO2)c1ccncn1 ZINC001344037552 923537690 /nfs/dbraw/zinc/53/76/90/923537690.db2.gz WKSGIIMMZCKDEY-SECBINFHSA-N 0 2 269.264 0.946 20 30 CCEDLN Cn1c(Cl)cnc1[C@H](C#N)C(=O)c1cc(=O)n(C)cn1 ZINC001344863637 923713444 /nfs/dbraw/zinc/71/34/44/923713444.db2.gz IXHKCPWPQRJEEW-SSDOTTSWSA-N 0 2 291.698 0.657 20 30 CCEDLN CCn1ccnc1C(C#N)C(=O)[C@@H](COC)OC ZINC001349701946 925027732 /nfs/dbraw/zinc/02/77/32/925027732.db2.gz LGVHZBGHSUPJRL-NXEZZACHSA-N 0 2 251.286 0.741 20 30 CCEDLN N#CC(C(=O)CS(=O)(=O)C1CC1)c1cccc(F)n1 ZINC001358030460 926623807 /nfs/dbraw/zinc/62/38/07/926623807.db2.gz VQZJEIHNLICFCE-VIFPVBQESA-N 0 2 282.296 0.974 20 30 CCEDLN N#C[C@H](C(=O)CS(=O)(=O)C1CC1)c1cccc(F)n1 ZINC001358030460 926623815 /nfs/dbraw/zinc/62/38/15/926623815.db2.gz VQZJEIHNLICFCE-VIFPVBQESA-N 0 2 282.296 0.974 20 30 CCEDLN N#Cc1cc(Cn2c(=O)[nH]cc(C#N)c2=O)ccc1F ZINC001421411981 926737754 /nfs/dbraw/zinc/73/77/54/926737754.db2.gz YDTPSRYMVTZLTP-UHFFFAOYSA-N 0 2 270.223 0.467 20 30 CCEDLN C[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1cccc(O)c1 ZINC001413883438 926760194 /nfs/dbraw/zinc/76/01/94/926760194.db2.gz CFOPVLVNFWKYLP-QMMMGPOBSA-N 0 2 286.291 0.824 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)NCc1c[nH+]cn1C ZINC001363174501 928944670 /nfs/dbraw/zinc/94/46/70/928944670.db2.gz ACAIHFBXZAWMGX-UHFFFAOYSA-N 0 2 271.280 0.631 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@]2(O)CCCC2(C)C)c(C#N)c1=O ZINC001363729394 929524149 /nfs/dbraw/zinc/52/41/49/929524149.db2.gz JFDSOLSKJIOIIG-CQSZACIVSA-N 0 2 292.339 0.298 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-])C1CC1 ZINC001588543994 958987089 /nfs/dbraw/zinc/98/70/89/958987089.db2.gz XLBQLRIIIQQIRQ-KBPBESRZSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@@]1(C)C(=O)[O-])C1CC1 ZINC001588543994 958987094 /nfs/dbraw/zinc/98/70/94/958987094.db2.gz XLBQLRIIIQQIRQ-KBPBESRZSA-N 0 2 279.340 0.734 20 30 CCEDLN C=C(Cl)C[N@@H+](C)C[C@@H](C)NC(=O)CNC(=O)[O-] ZINC001573339828 962897470 /nfs/dbraw/zinc/89/74/70/962897470.db2.gz YGCBGXGCDCBINU-MRVPVSSYSA-N 0 2 263.725 0.443 20 30 CCEDLN C=C(Cl)C[N@H+](C)C[C@@H](C)NC(=O)CNC(=O)[O-] ZINC001573339828 962897480 /nfs/dbraw/zinc/89/74/80/962897480.db2.gz YGCBGXGCDCBINU-MRVPVSSYSA-N 0 2 263.725 0.443 20 30 CCEDLN C=CCC1(O)C[NH+](Cc2cc(C(=O)[O-])n(C)c2)C1 ZINC001573352550 962988644 /nfs/dbraw/zinc/98/86/44/962988644.db2.gz FTHXZXQAQLUGDG-UHFFFAOYSA-N 0 2 250.298 0.846 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1ccc(C)nn1)C(=O)[O-] ZINC001573369765 963101900 /nfs/dbraw/zinc/10/19/00/963101900.db2.gz ZQGWCHUORSQVRQ-LLVKDONJSA-N 0 2 251.286 0.530 20 30 CCEDLN N#CCc1ccc(C[NH+]2CCN(C(=O)C(=O)[O-])CC2)cc1 ZINC000399082866 968289506 /nfs/dbraw/zinc/28/95/06/968289506.db2.gz QGZSBVMQIYGSLD-UHFFFAOYSA-N 0 2 287.319 0.481 20 30 CCEDLN C#CC[N@@H+](Cc1cn(CC(=O)[O-])nn1)C1CCCC1 ZINC001588471197 983505002 /nfs/dbraw/zinc/50/50/02/983505002.db2.gz DXUVKPYHSMWOCH-UHFFFAOYSA-N 0 2 262.313 0.741 20 30 CCEDLN C#CC[N@H+](Cc1cn(CC(=O)[O-])nn1)C1CCCC1 ZINC001588471197 983505004 /nfs/dbraw/zinc/50/50/04/983505004.db2.gz DXUVKPYHSMWOCH-UHFFFAOYSA-N 0 2 262.313 0.741 20 30 CCEDLN C=CCC(F)(F)C(=O)N[C@@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588742432 984032768 /nfs/dbraw/zinc/03/27/68/984032768.db2.gz CVFQVFXJOKMHAP-QMMMGPOBSA-N 0 2 273.239 0.664 20 30 CCEDLN Cc1[nH]c(C#N)cc1C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001599942700 985474945 /nfs/dbraw/zinc/47/49/45/985474945.db2.gz ROJRCTBTVQGNGT-LLVKDONJSA-N 0 2 287.279 0.344 20 30 CCEDLN Cc1[nH]c(C#N)cc1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001599942700 985474947 /nfs/dbraw/zinc/47/49/47/985474947.db2.gz ROJRCTBTVQGNGT-LLVKDONJSA-N 0 2 287.279 0.344 20 30 CCEDLN C[N@H+](CCC#N)C[C@H](O)COc1cccc(CC(=O)[O-])c1 ZINC001598469320 991999822 /nfs/dbraw/zinc/99/98/22/991999822.db2.gz ZAXCGSLOFSUKIV-ZDUSSCGKSA-N 0 2 292.335 0.899 20 30 CCEDLN C[N@@H+](CCC#N)C[C@H](O)COc1cccc(CC(=O)[O-])c1 ZINC001598469320 991999831 /nfs/dbraw/zinc/99/98/31/991999831.db2.gz ZAXCGSLOFSUKIV-ZDUSSCGKSA-N 0 2 292.335 0.899 20 30 CCEDLN CCc1ccccc1N1CC(=O)C(C(=O)NCC#CCO)=N1 ZINC000352183058 529563395 /nfs/dbraw/zinc/56/33/95/529563395.db2.gz YVKDZPVWWGBPTK-UHFFFAOYSA-N 0 2 299.330 0.866 20 30 CCEDLN Cc1cn2c(n1)C[C@H](C(=O)N=c1[nH][nH]c(C)c1C#N)CC2 ZINC000600827382 362074620 /nfs/dbraw/zinc/07/46/20/362074620.db2.gz SUYSXUCTSDPTQD-SNVBAGLBSA-N 0 2 284.323 0.718 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CCc2cncn2C1 ZINC000601638156 362335815 /nfs/dbraw/zinc/33/58/15/362335815.db2.gz FEKUQSUREBIJTB-QMMMGPOBSA-N 0 2 256.269 0.101 20 30 CCEDLN C[C@@H](C(=O)N=c1[nH][nH]cc1C#N)N1CCCCCC1 ZINC000601639065 362336371 /nfs/dbraw/zinc/33/63/71/362336371.db2.gz GXFIKRXLICFPFL-JTQLQIEISA-N 0 2 261.329 0.906 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn(CC3CC3)c2)c1C#N ZINC000601679590 362352422 /nfs/dbraw/zinc/35/24/22/362352422.db2.gz LNVQDSQOCLYJHV-UHFFFAOYSA-N 0 2 270.296 0.871 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC2(C)COC2)cc1C#N ZINC000601799310 362396065 /nfs/dbraw/zinc/39/60/65/362396065.db2.gz YAYDFKRBCKDEEY-UHFFFAOYSA-N 0 2 279.321 0.899 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C)[C@H]2CCC[C@@H]2C#N)s1 ZINC000601823924 362402738 /nfs/dbraw/zinc/40/27/38/362402738.db2.gz XXTYVCXYRVIMDA-BDAKNGLRSA-N 0 2 279.369 0.695 20 30 CCEDLN N#Cc1ncn(CCN=c2[nH]nc(C3CC3)s2)n1 ZINC000343515103 137139820 /nfs/dbraw/zinc/13/98/20/137139820.db2.gz FJCXCPDZYXZCKO-UHFFFAOYSA-N 0 2 261.314 0.413 20 30 CCEDLN COc1cc(C(=O)NC2=NC(=O)CN2)cc(OC)c1C ZINC000050222442 348470652 /nfs/dbraw/zinc/47/06/52/348470652.db2.gz HLPKDWVDDDZDDQ-UHFFFAOYSA-N 0 2 277.280 0.803 20 30 CCEDLN COCCOc1ccccc1C(=O)NC1=NC(=O)CN1 ZINC000054100939 348542548 /nfs/dbraw/zinc/54/25/48/348542548.db2.gz DOYXZPFAXQQCIE-UHFFFAOYSA-N 0 2 277.280 0.502 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2nncs2)cn1 ZINC000125573417 350125474 /nfs/dbraw/zinc/12/54/74/350125474.db2.gz OHGOHPPIJNPDCT-UHFFFAOYSA-N 0 2 267.295 0.606 20 30 CCEDLN COCCCONC(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000287691996 353662379 /nfs/dbraw/zinc/66/23/79/353662379.db2.gz FGHFDCIASSBPMT-UHFFFAOYSA-N 0 2 291.307 0.372 20 30 CCEDLN CC#CCN(C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000294053965 353864442 /nfs/dbraw/zinc/86/44/42/353864442.db2.gz AIRCIKDHIXLSQU-UHFFFAOYSA-N 0 2 286.291 0.840 20 30 CCEDLN N#Cc1ncn(CCNc2nc(C3CC3)ns2)n1 ZINC000557722598 291043199 /nfs/dbraw/zinc/04/31/99/291043199.db2.gz PYRSGIYUUHGDNO-UHFFFAOYSA-N 0 2 261.314 0.413 20 30 CCEDLN CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)N1C(=O)[C@@H](C)C#N ZINC000338262954 355311388 /nfs/dbraw/zinc/31/13/88/355311388.db2.gz XVEOBWPYIMKCDV-DCAQKATOSA-N 0 2 296.323 0.632 20 30 CCEDLN CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)N1C(=O)C(C)C#N ZINC000338262954 355311391 /nfs/dbraw/zinc/31/13/91/355311391.db2.gz XVEOBWPYIMKCDV-DCAQKATOSA-N 0 2 296.323 0.632 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2OC[C@H]3COCC[C@@H]32)c1C#N ZINC000356165118 356714496 /nfs/dbraw/zinc/71/44/96/356714496.db2.gz MMVSXSDXFDULSC-WCABBAIRSA-N 0 2 276.296 0.002 20 30 CCEDLN COc1cc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)on1 ZINC000359726028 356879911 /nfs/dbraw/zinc/87/99/11/356879911.db2.gz PJRQZUMQCXVOER-UHFFFAOYSA-N 0 2 273.252 0.830 20 30 CCEDLN N#Cc1nc(NC(=O)CCn2cccc2)[nH]c1C#N ZINC000610573142 363580585 /nfs/dbraw/zinc/58/05/85/363580585.db2.gz IOTDWVQJHUBGAH-UHFFFAOYSA-N 0 2 254.253 0.983 20 30 CCEDLN COCCN(CCC#N)C(=O)N=c1cc(C)c(C)n[nH]1 ZINC000610713531 363601642 /nfs/dbraw/zinc/60/16/42/363601642.db2.gz ZJSDRAJAFNPLKV-UHFFFAOYSA-N 0 2 277.328 0.909 20 30 CCEDLN COCc1nc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)co1 ZINC000569956076 358808881 /nfs/dbraw/zinc/80/88/81/358808881.db2.gz CLIXVXVWGZWIHU-UHFFFAOYSA-N 0 2 287.279 0.967 20 30 CCEDLN COc1cccnc1CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000588280708 359320552 /nfs/dbraw/zinc/32/05/52/359320552.db2.gz YVFAWZMBCLROAG-UHFFFAOYSA-N 0 2 282.263 0.738 20 30 CCEDLN CCc1c(C(=O)N=c2[nH][nH]c(C)c2C#N)cnn1C ZINC000588716110 359333000 /nfs/dbraw/zinc/33/30/00/359333000.db2.gz SRSFSMBYSHNUAZ-UHFFFAOYSA-N 0 2 258.285 0.560 20 30 CCEDLN CN(CC1N=NC(=O)O1)C(=O)COc1ccc(C#N)cc1 ZINC000588848765 359341245 /nfs/dbraw/zinc/34/12/45/359341245.db2.gz DUBOSGOANYXHOC-UHFFFAOYSA-N 0 2 288.263 0.684 20 30 CCEDLN CN1C(=O)CC[C@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000329328782 202285799 /nfs/dbraw/zinc/28/57/99/202285799.db2.gz XXEPXSQCSUROPU-VIFPVBQESA-N 0 2 273.296 0.140 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCn3ccnc3C2)c1C#N ZINC000329530820 202371472 /nfs/dbraw/zinc/37/14/72/202371472.db2.gz VXRUJHOXSZFSKC-VIFPVBQESA-N 0 2 270.296 0.409 20 30 CCEDLN CC(=O)NCC(C)(C)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000593897257 360197338 /nfs/dbraw/zinc/19/73/38/360197338.db2.gz HZZKCBFLNJNZDM-UHFFFAOYSA-N 0 2 289.339 0.681 20 30 CCEDLN CCN(C(=O)CSc1n[nH]c(=O)[nH]1)[C@H](C)C#N ZINC000598361900 361396664 /nfs/dbraw/zinc/39/66/64/361396664.db2.gz RXBJKHPZMPLHLJ-ZCFIWIBFSA-N 0 2 255.303 0.363 20 30 CCEDLN COCc1cncc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000613244729 364178454 /nfs/dbraw/zinc/17/84/54/364178454.db2.gz WYSPDTCFJUTYDS-UHFFFAOYSA-N 0 2 282.263 0.947 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCc3[nH+]ccn3C2)[n-]c1C#N ZINC000615931272 365134659 /nfs/dbraw/zinc/13/46/59/365134659.db2.gz FAQIXEGNJAAXPW-QMMMGPOBSA-N 0 2 281.279 0.551 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn(C)nc2C(F)F)c1C#N ZINC000567264405 291470935 /nfs/dbraw/zinc/47/09/35/291470935.db2.gz FTIUHZTTZYJBJU-UHFFFAOYSA-N 0 2 280.238 0.935 20 30 CCEDLN CC[C@@](C)(C#N)C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000354337265 389020742 /nfs/dbraw/zinc/02/07/42/389020742.db2.gz UXYCIBBIEHMLIX-NSHDSACASA-N 0 2 251.290 0.499 20 30 CCEDLN C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)NC[C@H]1C[NH+](C)CCO1 ZINC000329801954 389203279 /nfs/dbraw/zinc/20/32/79/389203279.db2.gz JZLXUHATRLLHLM-XBFCOCLRSA-N 0 2 296.415 0.303 20 30 CCEDLN C=CCn1c(SCc2nc(COC)no2)n[n-]c1=[NH2+] ZINC000346449070 389329456 /nfs/dbraw/zinc/32/94/56/389329456.db2.gz DGHRFYLSQTVRMJ-UHFFFAOYSA-N 0 2 282.329 0.698 20 30 CCEDLN N#Cc1nc(NC(=O)COCc2cccnc2)[nH]c1C#N ZINC000351244435 389571172 /nfs/dbraw/zinc/57/11/72/389571172.db2.gz AYZMQSOJTPJDBB-UHFFFAOYSA-N 0 2 282.263 0.703 20 30 CCEDLN C=CC[C@H](CO)CNS(=O)(=O)NCC(F)(F)F ZINC000443055494 389872474 /nfs/dbraw/zinc/87/24/74/389872474.db2.gz YWNOXWGLUACWIP-ZETCQYMHSA-N 0 2 276.280 0.157 20 30 CCEDLN CC#CCCNC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000353942269 389856918 /nfs/dbraw/zinc/85/69/18/389856918.db2.gz GEYKOXSEONAATM-UHFFFAOYSA-N 0 2 272.308 0.403 20 30 CCEDLN COC(=O)N1CCC[C@@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000497081570 390413989 /nfs/dbraw/zinc/41/39/89/390413989.db2.gz NGSMSRLBIJPHJL-SECBINFHSA-N 0 2 291.311 0.429 20 30 CCEDLN C=CCCOCC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000648888665 390435132 /nfs/dbraw/zinc/43/51/32/390435132.db2.gz JEFGPHYXUBSOPF-UHFFFAOYSA-N 0 2 280.328 0.809 20 30 CCEDLN C[C@H]1C[C@@]1(C#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000565026258 390498963 /nfs/dbraw/zinc/49/89/63/390498963.db2.gz JPUJOOUCFZCFSQ-SDBXPKJASA-N 0 2 275.312 0.766 20 30 CCEDLN N#Cc1nccc(N2CCC(c3n[nH]c(=O)[nH]3)CC2)n1 ZINC000566486859 390622006 /nfs/dbraw/zinc/62/20/06/390622006.db2.gz ONAFFQCIIYKVCN-UHFFFAOYSA-N 0 2 271.284 0.556 20 30 CCEDLN C[C@H](Sc1n[n-]c(=[NH2+])n1C)C(=O)NC1(C#N)CCC1 ZINC000569120097 390715836 /nfs/dbraw/zinc/71/58/36/390715836.db2.gz ZLNYERJAYQKIPH-ZETCQYMHSA-N 0 2 280.357 0.271 20 30 CCEDLN C=CCN(C)C(=O)C(=O)N=c1ncn(Cc2ccccc2)[nH]1 ZINC000525855755 390666585 /nfs/dbraw/zinc/66/65/85/390666585.db2.gz CMACJMRCJKLQAZ-UHFFFAOYSA-N 0 2 299.334 0.331 20 30 CCEDLN C=CCN(C)C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000526103192 390677358 /nfs/dbraw/zinc/67/73/58/390677358.db2.gz SDRYKQLLCWDNSK-UHFFFAOYSA-N 0 2 265.317 0.038 20 30 CCEDLN C[C@H]1C[C@H](C)CN(S(=O)(=O)Nc2nn(C)cc2C#N)C1 ZINC000531780777 390878334 /nfs/dbraw/zinc/87/83/34/390878334.db2.gz LTHPWCRRTNPEJV-UWVGGRQHSA-N 0 2 297.384 0.926 20 30 CCEDLN C=CCCC[C@H](C)NC(=O)C(=O)N=c1nc(C)n(C)[nH]1 ZINC000340165531 263082206 /nfs/dbraw/zinc/08/22/06/263082206.db2.gz UNGAYJZXQXCIKE-VIFPVBQESA-N 0 2 279.344 0.345 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CSCCS2)[nH]c1C#N ZINC000175191919 303216342 /nfs/dbraw/zinc/21/63/42/303216342.db2.gz FIELFUNYZPBKAN-QMMMGPOBSA-N 0 2 279.350 0.940 20 30 CCEDLN C=CCCCS(=O)(=O)Nc1cnc(C(=O)OC)cn1 ZINC000291845877 328534979 /nfs/dbraw/zinc/53/49/79/328534979.db2.gz IAENWBRDKZNYGI-UHFFFAOYSA-N 0 2 285.325 0.971 20 30 CCEDLN CC(C)(C#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000583135910 329319306 /nfs/dbraw/zinc/31/93/06/329319306.db2.gz WTLAGDGQIRIUOE-UHFFFAOYSA-N 0 2 263.301 0.766 20 30 CCEDLN C=CCC[C@H](CO)NC(=O)N=c1cc(C)c(C)n[nH]1 ZINC000454805752 331153967 /nfs/dbraw/zinc/15/39/67/331153967.db2.gz PZAJMSLEIMBGTA-LLVKDONJSA-N 0 2 264.329 0.964 20 30 CCEDLN C=CCCO[C@H](C)C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000080975043 334175820 /nfs/dbraw/zinc/17/58/20/334175820.db2.gz MERRAXAIMUSTSY-SECBINFHSA-N 0 2 268.317 0.128 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)NCC2(C#N)CC2)[nH]1 ZINC000568711689 334837215 /nfs/dbraw/zinc/83/72/15/334837215.db2.gz QGVLXAZHBVIZNF-UHFFFAOYSA-N 0 2 262.317 0.880 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)cc2F)nn1C ZINC000578479452 335639040 /nfs/dbraw/zinc/63/90/40/335639040.db2.gz PKXPXCAVTDYXGX-UHFFFAOYSA-N 0 2 295.299 0.935 20 30 CCEDLN CC(=O)N1CC[C@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)C1 ZINC000580793414 335967945 /nfs/dbraw/zinc/96/79/45/335967945.db2.gz GGVUTNJIXCFPQF-JTQLQIEISA-N 0 2 287.323 0.388 20 30 CCEDLN C[C@@]1(C#N)CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000753156828 581529952 /nfs/dbraw/zinc/52/99/52/581529952.db2.gz SSXJPCQWOIZGGR-PELKAZGASA-N 0 2 280.353 0.695 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000739416083 581549556 /nfs/dbraw/zinc/54/95/56/581549556.db2.gz XGLCDCQZIFNPJJ-TXEJJXNPSA-N 0 2 296.371 0.821 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000739416083 581549559 /nfs/dbraw/zinc/54/95/59/581549559.db2.gz XGLCDCQZIFNPJJ-TXEJJXNPSA-N 0 2 296.371 0.821 20 30 CCEDLN C#CCNC(=O)C[N@@H+](C)[C@H](C(=O)[O-])c1ccccc1 ZINC000736078568 581685913 /nfs/dbraw/zinc/68/59/13/581685913.db2.gz BUJIVUCWAYDPKM-ZDUSSCGKSA-N 0 2 260.293 0.494 20 30 CCEDLN C#CCNC(=O)C[N@H+](C)[C@H](C(=O)[O-])c1ccccc1 ZINC000736078568 581685915 /nfs/dbraw/zinc/68/59/15/581685915.db2.gz BUJIVUCWAYDPKM-ZDUSSCGKSA-N 0 2 260.293 0.494 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736095101 581702091 /nfs/dbraw/zinc/70/20/91/581702091.db2.gz IWAMYVDOHUVGEQ-RYUDHWBXSA-N 0 2 284.356 0.585 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736095101 581702092 /nfs/dbraw/zinc/70/20/92/581702092.db2.gz IWAMYVDOHUVGEQ-RYUDHWBXSA-N 0 2 284.356 0.585 20 30 CCEDLN N#CCCCCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730657168 581725301 /nfs/dbraw/zinc/72/53/01/581725301.db2.gz KENAGCKNYBNRAP-UHFFFAOYSA-N 0 2 275.268 0.308 20 30 CCEDLN C#CCCCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000758637291 581760566 /nfs/dbraw/zinc/76/05/66/581760566.db2.gz OUOBXNJWXYKTDH-QMMMGPOBSA-N 0 2 253.327 0.463 20 30 CCEDLN C[C@H](C#N)CN(C)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742575141 581785489 /nfs/dbraw/zinc/78/54/89/581785489.db2.gz YPUZWVDKEWPXFY-RQJHMYQMSA-N 0 2 254.315 0.161 20 30 CCEDLN N#CC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCC1 ZINC000742587897 581786514 /nfs/dbraw/zinc/78/65/14/581786514.db2.gz LBVZETYTVPGELJ-ZCFIWIBFSA-N 0 2 252.299 0.105 20 30 CCEDLN N#CCCN(CC1CC1)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742639106 581789476 /nfs/dbraw/zinc/78/94/76/581789476.db2.gz RDGORAFZGNFSGX-VIFPVBQESA-N 0 2 280.353 0.695 20 30 CCEDLN N#CCNC(=O)COC(=O)c1cc(F)c(O)c(F)c1 ZINC000759545328 581805628 /nfs/dbraw/zinc/80/56/28/581805628.db2.gz IYBUGUSSNQOBHU-UHFFFAOYSA-N 0 2 270.191 0.467 20 30 CCEDLN C[C@@H]1COCC[C@@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000774143703 581961583 /nfs/dbraw/zinc/96/15/83/581961583.db2.gz VAMIUWFAWQPQOO-OUAUKWLOSA-N 0 2 275.308 0.984 20 30 CCEDLN COCCCNC(=O)C(C#N)=C(O)c1ccn(C)c1 ZINC000763469680 581999791 /nfs/dbraw/zinc/99/97/91/581999791.db2.gz QKNIERUSAPZEKE-NSHDSACASA-N 0 2 263.297 0.500 20 30 CCEDLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1cnn(CC#N)c1 ZINC000775276530 582017253 /nfs/dbraw/zinc/01/72/53/582017253.db2.gz WVKDDHVFNDVSFB-UHFFFAOYSA-N 0 2 294.340 0.558 20 30 CCEDLN N#C[C@H]1CSCCN1C(=O)C[C@@H]1SC(=N)NC1=O ZINC000775571982 582029620 /nfs/dbraw/zinc/02/96/20/582029620.db2.gz MXQLALMXGGHJNG-BQBZGAKWSA-N 0 2 284.366 0.010 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738490417 582055331 /nfs/dbraw/zinc/05/53/31/582055331.db2.gz TUBOQQMQAZPTLR-LBPRGKRZSA-N 0 2 281.356 0.871 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738490417 582055335 /nfs/dbraw/zinc/05/53/35/582055335.db2.gz TUBOQQMQAZPTLR-LBPRGKRZSA-N 0 2 281.356 0.871 20 30 CCEDLN C=CCNC(=O)N(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738495339 582056121 /nfs/dbraw/zinc/05/61/21/582056121.db2.gz LCSCHKVSPZWBNI-UHFFFAOYSA-N 0 2 270.333 0.109 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@H](NC(=O)[O-])C1)C1CC1 ZINC000738596088 582064581 /nfs/dbraw/zinc/06/45/81/582064581.db2.gz FVJCEWWBPQDAKM-GXFFZTMASA-N 0 2 280.328 0.137 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CC[C@H](NC(=O)[O-])C1)C1CC1 ZINC000738596088 582064584 /nfs/dbraw/zinc/06/45/84/582064584.db2.gz FVJCEWWBPQDAKM-GXFFZTMASA-N 0 2 280.328 0.137 20 30 CCEDLN C#C[C@H](C)NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000776269821 582066110 /nfs/dbraw/zinc/06/61/10/582066110.db2.gz NYAXPKBVFXQGCP-QMMMGPOBSA-N 0 2 257.249 0.781 20 30 CCEDLN N#Cc1ccc(C(=O)NCCC2N=NC(=S)O2)nc1 ZINC000776313805 582069256 /nfs/dbraw/zinc/06/92/56/582069256.db2.gz AYJHHTPMUUAHQQ-UHFFFAOYSA-N 0 2 275.293 0.597 20 30 CCEDLN N#Cc1ccc(C(=O)NCCc2n[nH]c(=S)o2)nc1 ZINC000776313805 582069258 /nfs/dbraw/zinc/06/92/58/582069258.db2.gz AYJHHTPMUUAHQQ-UHFFFAOYSA-N 0 2 275.293 0.597 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)c1ccc2[nH+]ccn2c1 ZINC000739087470 582102030 /nfs/dbraw/zinc/10/20/30/582102030.db2.gz MIZJJIAHUJVBSU-UHFFFAOYSA-N 0 2 258.237 0.385 20 30 CCEDLN O=C([O-])Cn1cc(C=NNc2cc[nH+]c3ccccc23)nn1 ZINC000768485339 582107252 /nfs/dbraw/zinc/10/72/52/582107252.db2.gz PBYNYLKCHKPUSH-UHFFFAOYSA-N 0 2 296.290 0.779 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1ncc2c(n1)CCOC2 ZINC000872008374 612985513 /nfs/dbraw/zinc/98/55/13/612985513.db2.gz WEELLPHEMAGQFJ-UHFFFAOYSA-N 0 2 281.337 0.704 20 30 CCEDLN N#CC1(NC(=O)C[N@H+]2CCC[C@@H]2C(=O)[O-])CCCCC1 ZINC000739066223 600438952 /nfs/dbraw/zinc/43/89/52/600438952.db2.gz IPYJGGPGFRARHT-LLVKDONJSA-N 0 2 279.340 0.878 20 30 CCEDLN N#CC1(NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])CCCCC1 ZINC000739066223 600438955 /nfs/dbraw/zinc/43/89/55/600438955.db2.gz IPYJGGPGFRARHT-LLVKDONJSA-N 0 2 279.340 0.878 20 30 CCEDLN C#C[C@H]1CCCCN1C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000890649781 613154173 /nfs/dbraw/zinc/15/41/73/613154173.db2.gz HMOKARVYWJONMW-JTQLQIEISA-N 0 2 285.307 0.086 20 30 CCEDLN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000856200899 613417412 /nfs/dbraw/zinc/41/74/12/613417412.db2.gz WAYBXWVVUBBQHG-PHIMTYICSA-N 0 2 299.334 0.781 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909715702 613585056 /nfs/dbraw/zinc/58/50/56/613585056.db2.gz NTVDDNZKTQHVDF-ZYHUDNBSSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN(CCC#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000816803312 613649070 /nfs/dbraw/zinc/64/90/70/613649070.db2.gz WKFCUULNGJPLHU-MRVPVSSYSA-N 0 2 266.326 0.471 20 30 CCEDLN CC(=NNC1=NCCN1)c1cc(F)cc(F)c1O ZINC000841662278 613653782 /nfs/dbraw/zinc/65/37/82/613653782.db2.gz WANVNKOFAPWURH-UHFFFAOYSA-N 0 2 254.240 0.943 20 30 CCEDLN CC1(C)CCCC[C@@H]1NN=C1C(=O)NC(=O)NC1=O ZINC000814227846 614526235 /nfs/dbraw/zinc/52/62/35/614526235.db2.gz OAPVCJGZIZKQLH-ZETCQYMHSA-N 0 2 266.301 0.267 20 30 CCEDLN CN(CC(=O)[O-])c1[nH+]cnc2c1cnn2CCC#N ZINC000820574277 616050025 /nfs/dbraw/zinc/05/00/25/616050025.db2.gz MHRORQAWPRFXIL-UHFFFAOYSA-N 0 2 260.257 0.261 20 30 CCEDLN CCC[C@@H](C#N)NS(=O)(=O)N=[S@](C)(=O)CC ZINC000906061406 634955342 /nfs/dbraw/zinc/95/53/42/634955342.db2.gz RGHXZRMXPVNDBS-VXJOIVPMSA-N 0 2 267.376 0.631 20 30 CCEDLN C[Si](C)(C)C#CCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000912333432 636556890 /nfs/dbraw/zinc/55/68/90/636556890.db2.gz PJFHVDSSSYDHKF-VIFPVBQESA-N 0 2 297.456 0.930 20 30 CCEDLN O=[N+]([O-])c1cc(C=NN2CCOCC2)ccc1O ZINC000916289796 637895292 /nfs/dbraw/zinc/89/52/92/637895292.db2.gz NYFQFQLXOVCUBB-UHFFFAOYSA-N 0 2 251.242 0.967 20 30 CCEDLN N#CCCCn1cc(CNC(=O)C(F)(F)F)nn1 ZINC000849140671 643712575 /nfs/dbraw/zinc/71/25/75/643712575.db2.gz ACGBREKGMHCWPL-UHFFFAOYSA-N 0 2 261.207 0.760 20 30 CCEDLN COCCn1cc(NS(=O)(=O)[C@H](C)C#N)cn1 ZINC000088477119 790359581 /nfs/dbraw/zinc/35/95/81/790359581.db2.gz ATAVKSNUIHIBJX-MRVPVSSYSA-N 0 2 258.303 0.183 20 30 CCEDLN CN(C[C@@H]1CCN1CC#N)C(=O)C(F)C(F)(F)F ZINC001234423291 806242254 /nfs/dbraw/zinc/24/22/54/806242254.db2.gz DUQWBSWLUPWBIT-JGVFFNPUSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(C[C@@H]1CCN1CC#N)C(=O)[C@@H](F)C(F)(F)F ZINC001234423291 806242258 /nfs/dbraw/zinc/24/22/58/806242258.db2.gz DUQWBSWLUPWBIT-JGVFFNPUSA-N 0 2 267.226 0.943 20 30 CCEDLN CCCCN(CC)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120792834 798937554 /nfs/dbraw/zinc/93/75/54/798937554.db2.gz FPBJFMFXRMJGTL-UHFFFAOYSA-N 0 2 250.302 0.572 20 30 CCEDLN CSCCCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120835783 798945991 /nfs/dbraw/zinc/94/59/91/798945991.db2.gz FMYZGKOZSCMBDZ-UHFFFAOYSA-N 0 2 282.369 0.890 20 30 CCEDLN CSCC[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120898539 798958132 /nfs/dbraw/zinc/95/81/32/798958132.db2.gz CWIIOQKWIRCXHD-ZETCQYMHSA-N 0 2 268.342 0.499 20 30 CCEDLN C#C[C@@H](C)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001121268692 799023769 /nfs/dbraw/zinc/02/37/69/799023769.db2.gz VIESTDYHOWRBIB-ZCFIWIBFSA-N 0 2 265.708 0.712 20 30 CCEDLN COc1cncc(C(=O)[C@H](C#N)c2nccn2C)n1 ZINC001122517489 799255464 /nfs/dbraw/zinc/25/54/64/799255464.db2.gz CNWOJNKIIPGWFL-QMMMGPOBSA-N 0 2 257.253 0.709 20 30 CCEDLN C#CC1(F)CN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C1 ZINC001153616130 800647373 /nfs/dbraw/zinc/64/73/73/800647373.db2.gz ICKOMFYJLKCMJL-UHFFFAOYSA-N 0 2 288.238 0.233 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1NC(=O)C[C@H]1SC(=N)NC1=O ZINC001158345202 801624031 /nfs/dbraw/zinc/62/40/31/801624031.db2.gz FOKNHMMGFMMPDX-GJMOJQLCSA-N 0 2 269.326 0.003 20 30 CCEDLN Cc1nc(C#N)c(C#N)nc1NCCNC(=O)C(F)(F)F ZINC001164244479 802696376 /nfs/dbraw/zinc/69/63/76/802696376.db2.gz KAPHZJAIMDHCTH-UHFFFAOYSA-N 0 2 298.228 0.619 20 30 CCEDLN N#CCCN1CC(Oc2nc(Cl)cc(=O)[nH]2)C1 ZINC001225563861 805141628 /nfs/dbraw/zinc/14/16/28/805141628.db2.gz VNKDSICDPZVUSY-UHFFFAOYSA-N 0 2 254.677 0.812 20 30 CCEDLN COC(=O)c1cc(=O)[nH]c(OC2=C(C)O[C@H](C)C2=O)n1 ZINC001225734114 805154958 /nfs/dbraw/zinc/15/49/58/805154958.db2.gz IJLBDOKILGFTRF-RXMQYKEDSA-N 0 2 280.236 0.567 20 30 CCEDLN Cc1cc(=O)[nH]c(OC[C@H]2COCCO2)c1C#N ZINC001226221043 805207928 /nfs/dbraw/zinc/20/79/28/805207928.db2.gz HDKOYFYBKAQQQK-SECBINFHSA-N 0 2 250.254 0.762 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2cccs2)CCC1=O ZINC001250905126 807622236 /nfs/dbraw/zinc/62/22/36/807622236.db2.gz RCUYWOIGOJAASA-MRVPVSSYSA-N 0 2 270.335 0.851 20 30 CCEDLN C=CCn1cnc2c1ncnc2NS(C)(=O)=O ZINC001252643481 807926734 /nfs/dbraw/zinc/92/67/34/807926734.db2.gz NTVOQCVBLQWKMT-UHFFFAOYSA-N 0 2 253.287 0.384 20 30 CCEDLN N#Cc1ccccc1S(=O)(=O)Nc1c(O)nc[nH]c1=O ZINC001258208811 808663869 /nfs/dbraw/zinc/66/38/69/808663869.db2.gz YPOOLISXHMVUMK-UHFFFAOYSA-N 0 2 292.276 0.560 20 30 CCEDLN C[NH+]1CC2(CN(C(=O)CCC(=O)C3=CC=C[CH]3)C2)C1 ZINC001184244891 844187233 /nfs/dbraw/zinc/18/72/33/844187233.db2.gz GQROJUJSFSUJSN-UHFFFAOYSA-N 0 2 259.329 0.810 20 30 CCEDLN C=CCCC(=O)N[C@H]1CC[C@H](C)[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895517 838267178 /nfs/dbraw/zinc/26/71/78/838267178.db2.gz JYPPDXWRFMAGNN-QWRGUYRKSA-N 0 2 293.371 0.946 20 30 CCEDLN C=CCCC(=O)N[C@H]1CC[C@H](C)[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895517 838267183 /nfs/dbraw/zinc/26/71/83/838267183.db2.gz JYPPDXWRFMAGNN-QWRGUYRKSA-N 0 2 293.371 0.946 20 30 CCEDLN CC#CC[NH2+][C@@H]1CCN(C(=O)Cc2[nH]c[nH+]c2C)C1 ZINC001187421215 844723181 /nfs/dbraw/zinc/72/31/81/844723181.db2.gz XVSCOXFFBAPNFZ-GFCCVEGCSA-N 0 2 260.341 0.474 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccco2)CCC1=O ZINC001186832685 844601836 /nfs/dbraw/zinc/60/18/36/844601836.db2.gz GWTPAROAGRPXKP-QMMMGPOBSA-N 0 2 254.267 0.383 20 30 CCEDLN Cc1nc(CC(=O)Nc2ccc(O)c(C#N)c2)n[nH]1 ZINC001177439714 842606036 /nfs/dbraw/zinc/60/60/36/842606036.db2.gz DGIMYOCNRYZMAX-UHFFFAOYSA-N 0 2 257.253 0.872 20 30 CCEDLN N#C[C@H](Cc1cccs1)C(=O)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC001177911720 842707831 /nfs/dbraw/zinc/70/78/31/842707831.db2.gz GXQLTDHNULGGJW-QXEWZRGKSA-N 0 2 276.317 0.957 20 30 CCEDLN Cc1nc(S(C)(=O)=O)ccc1NS(=O)(=O)CC#N ZINC001192943036 845930356 /nfs/dbraw/zinc/93/03/56/845930356.db2.gz HKXGVKIHIKHYQT-UHFFFAOYSA-N 0 2 289.338 0.059 20 30 CCEDLN CNC(=O)c1ccc(NS(=O)(=O)CC#N)cc1F ZINC001192982233 845942731 /nfs/dbraw/zinc/94/27/31/845942731.db2.gz KYCDAFUHOPJBOV-UHFFFAOYSA-N 0 2 271.273 0.451 20 30 CCEDLN CCOC(=O)c1cnc(C)c(NS(=O)(=O)CC#N)c1 ZINC001192939511 845943092 /nfs/dbraw/zinc/94/30/92/845943092.db2.gz RXQRVQHKYHFVJS-UHFFFAOYSA-N 0 2 283.309 0.832 20 30 CCEDLN COc1ccc(NS(=O)(=O)[C@@H](C)C#N)c(OC)n1 ZINC001193105480 845978455 /nfs/dbraw/zinc/97/84/55/845978455.db2.gz XLBAWHOAONCTAL-ZETCQYMHSA-N 0 2 271.298 0.753 20 30 CCEDLN N#Cc1c(N)nn(C(=O)c2cc(Br)n[nH]2)c1N ZINC001193285006 846043136 /nfs/dbraw/zinc/04/31/36/846043136.db2.gz GLWOCZZGVWPKRR-UHFFFAOYSA-N 0 2 296.088 0.093 20 30 CCEDLN COc1ncccc1S(=O)(=O)Nc1cnc(C#N)nc1 ZINC001194678888 846355992 /nfs/dbraw/zinc/35/59/92/846355992.db2.gz HQBGTPPEUNOKIW-UHFFFAOYSA-N 0 2 291.292 0.553 20 30 CCEDLN Cc1ccnc(S(=O)(=O)Nc2ccnc(C#N)c2)c1 ZINC001197962749 847011431 /nfs/dbraw/zinc/01/14/31/847011431.db2.gz DOHCYKYPVXOJPG-UHFFFAOYSA-N 0 2 274.305 0.879 20 30 CCEDLN C#CC[N@H+]1CC[C@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@H]21 ZINC001042015068 850557103 /nfs/dbraw/zinc/55/71/03/850557103.db2.gz BOKAJHVJHCWLOE-NWDGAFQWSA-N 0 2 288.351 0.593 20 30 CCEDLN C#CC[N@@H+]1CC[C@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@H]21 ZINC001042015068 850557107 /nfs/dbraw/zinc/55/71/07/850557107.db2.gz BOKAJHVJHCWLOE-NWDGAFQWSA-N 0 2 288.351 0.593 20 30 CCEDLN C[C@H](C#N)C(=O)NC1(CNC(=O)C(F)C(F)(F)F)CC1 ZINC001393676421 912711843 /nfs/dbraw/zinc/71/18/43/912711843.db2.gz CNLHQIROVDJHDZ-RQJHMYQMSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@H](C#N)C(=O)NC1(CNC(=O)[C@H](F)C(F)(F)F)CC1 ZINC001393676421 912711854 /nfs/dbraw/zinc/71/18/54/912711854.db2.gz CNLHQIROVDJHDZ-RQJHMYQMSA-N 0 2 295.236 0.811 20 30 CCEDLN C=CCO[C@H]1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC001325271232 913313440 /nfs/dbraw/zinc/31/34/40/913313440.db2.gz MOPYVSCNXMKNRG-IUCAKERBSA-N 0 2 283.353 0.346 20 30 CCEDLN N#CCC(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1 ZINC001412466188 901745449 /nfs/dbraw/zinc/74/54/49/901745449.db2.gz UNEXQSSLNJBLEQ-SNVBAGLBSA-N 0 2 271.280 0.824 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2cc(F)ccc2F)c1=O ZINC001412923358 902356800 /nfs/dbraw/zinc/35/68/00/902356800.db2.gz SOZPRYCYZABYNQ-UHFFFAOYSA-N 0 2 291.213 0.569 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2(C)CCCC2)c(C#N)c1=O ZINC001337034395 921163064 /nfs/dbraw/zinc/16/30/64/921163064.db2.gz RQIHRXIRSDBBAW-UHFFFAOYSA-N 0 2 262.313 0.937 20 30 CCEDLN C[C@H](CNC(=O)C(F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285640909 905704972 /nfs/dbraw/zinc/70/49/72/905704972.db2.gz IQIWYWXOJPGTFF-GMSGAONNSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@H](CNC(=O)[C@@H](F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285640909 905704982 /nfs/dbraw/zinc/70/49/82/905704982.db2.gz IQIWYWXOJPGTFF-GMSGAONNSA-N 0 2 294.248 0.921 20 30 CCEDLN CC#CCCCC(=O)NCC1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001318146558 909642689 /nfs/dbraw/zinc/64/26/89/909642689.db2.gz RXOFSAXPADQRBI-UHFFFAOYSA-N 0 2 291.355 0.252 20 30 CCEDLN CC(C)C[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336560888 920836208 /nfs/dbraw/zinc/83/62/08/920836208.db2.gz WCXKWHBCZSXSLA-MRVPVSSYSA-N 0 2 250.302 0.792 20 30 CCEDLN C[C@H]1SCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336664449 920915198 /nfs/dbraw/zinc/91/51/98/920915198.db2.gz HIUZBMVKJPXJGO-HTRCEHHLSA-N 0 2 266.326 0.251 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CC1OCCO1 ZINC001344043091 923536096 /nfs/dbraw/zinc/53/60/96/923536096.db2.gz GJLYRLCZAQQZOP-MRVPVSSYSA-N 0 2 263.253 0.075 20 30 CCEDLN CO[C@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)[C@H]1CCOC1 ZINC001344059365 923544506 /nfs/dbraw/zinc/54/45/06/923544506.db2.gz UFCFSVWUXGNQOJ-CWSCBRNRSA-N 0 2 291.307 0.363 20 30 CCEDLN N#CC(C(=O)CN1CCCCC1=O)c1ccncn1 ZINC001344659118 923661071 /nfs/dbraw/zinc/66/10/71/923661071.db2.gz XKIAFYVTJPWATL-JTQLQIEISA-N 0 2 258.281 0.665 20 30 CCEDLN N#C[C@H](C(=O)CN1CCCCC1=O)c1ccncn1 ZINC001344659118 923661082 /nfs/dbraw/zinc/66/10/82/923661082.db2.gz XKIAFYVTJPWATL-JTQLQIEISA-N 0 2 258.281 0.665 20 30 CCEDLN N#CC(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1cccc(F)n1 ZINC001344699131 923668795 /nfs/dbraw/zinc/66/87/95/923668795.db2.gz SWTQCTAWPXIVRP-SFGNSQDASA-N 0 2 277.255 0.430 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2(C3CC3)CC2)c(C#N)c1=O ZINC001348051362 924585039 /nfs/dbraw/zinc/58/50/39/924585039.db2.gz HFWYTSYBAKVXOF-UHFFFAOYSA-N 0 2 260.297 0.547 20 30 CCEDLN CC[C@@H]1[C@H](C)CCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348096870 924592880 /nfs/dbraw/zinc/59/28/80/924592880.db2.gz HWMSTVAUQZWOKE-PSASIEDQSA-N 0 2 262.313 0.570 20 30 CCEDLN C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(C)OC ZINC001352093999 925521603 /nfs/dbraw/zinc/52/16/03/925521603.db2.gz PTOCGBUARVGQRR-UHFFFAOYSA-N 0 2 269.696 0.900 20 30 CCEDLN CC(C)c1nsc(Cn2c(=O)[nH]cc(C#N)c2=O)n1 ZINC001473047611 926417110 /nfs/dbraw/zinc/41/71/10/926417110.db2.gz CUIZQTWVGWFRDL-UHFFFAOYSA-N 0 2 277.309 0.431 20 30 CCEDLN C[C@@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001428224097 929200443 /nfs/dbraw/zinc/20/04/43/929200443.db2.gz VRKMBPNBSYGYCR-XAMCCFCMSA-N 0 2 295.236 0.810 20 30 CCEDLN C[C@@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001428224097 929200454 /nfs/dbraw/zinc/20/04/54/929200454.db2.gz VRKMBPNBSYGYCR-XAMCCFCMSA-N 0 2 295.236 0.810 20 30 CCEDLN N#C[C@H](CCc1ccccc1)C(=O)NCc1nnc(CO)[nH]1 ZINC001363485318 929291281 /nfs/dbraw/zinc/29/12/81/929291281.db2.gz YJNXBVOZFJNHLL-LBPRGKRZSA-N 0 2 299.334 0.686 20 30 CCEDLN Cc1noc(C)c1CCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363730768 929527365 /nfs/dbraw/zinc/52/73/65/929527365.db2.gz LYVUZNYLHYHMHT-UHFFFAOYSA-N 0 2 289.295 0.205 20 30 CCEDLN CC[C@H](CNC(=O)c1[nH]ncc1F)NC(=O)[C@H](C)C#N ZINC001375226962 930823548 /nfs/dbraw/zinc/82/35/48/930823548.db2.gz NZDPGQVUCPBABZ-HTQZYQBOSA-N 0 2 281.291 0.333 20 30 CCEDLN C#C[C@@H](CC)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001448959810 931037466 /nfs/dbraw/zinc/03/74/66/931037466.db2.gz CRXXCOSCEIFXIS-JTQLQIEISA-N 0 2 286.291 0.408 20 30 CCEDLN N#CC1(NC(=O)C[N@H+]2CCC[C@@H]2C(=O)[O-])CCC1 ZINC001594602245 956144194 /nfs/dbraw/zinc/14/41/94/956144194.db2.gz KZWBXAMKTCLEGA-SECBINFHSA-N 0 2 251.286 0.098 20 30 CCEDLN N#CC1(NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])CCC1 ZINC001594602245 956144203 /nfs/dbraw/zinc/14/42/03/956144203.db2.gz KZWBXAMKTCLEGA-SECBINFHSA-N 0 2 251.286 0.098 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1cccc(C(=O)OC)c1 ZINC001588424302 958212061 /nfs/dbraw/zinc/21/20/61/958212061.db2.gz NQCNOCZRBFFSQH-UHFFFAOYSA-N 0 2 261.277 0.993 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1cccc(C(=O)OC)c1 ZINC001588424302 958212077 /nfs/dbraw/zinc/21/20/77/958212077.db2.gz NQCNOCZRBFFSQH-UHFFFAOYSA-N 0 2 261.277 0.993 20 30 CCEDLN C[C@@]([NH2+]CC(=O)NCCC#N)(C(=O)[O-])c1ccccc1 ZINC001603246806 972403387 /nfs/dbraw/zinc/40/33/87/972403387.db2.gz CUBPDHNFKIJRBW-AWEZNQCLSA-N 0 2 275.308 0.606 20 30 CCEDLN Cc1[nH]c(CNC(=O)[C@](C)(C#N)CC(=O)[O-])[nH+]c1C ZINC001574421755 961349188 /nfs/dbraw/zinc/34/91/88/961349188.db2.gz NXNAQCFOAPJREN-LBPRGKRZSA-N 0 2 264.285 0.647 20 30 CCEDLN C=C(Cl)C[N@H+](CC)CCNC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC001573338680 962878960 /nfs/dbraw/zinc/87/89/60/962878960.db2.gz GBGYKRBWLMYVMO-NXEZZACHSA-N 0 2 274.748 0.898 20 30 CCEDLN C=C(Cl)C[N@@H+](CC)CCNC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC001573338680 962878966 /nfs/dbraw/zinc/87/89/66/962878966.db2.gz GBGYKRBWLMYVMO-NXEZZACHSA-N 0 2 274.748 0.898 20 30 CCEDLN CC[C@@H](C)[C@H](NC(=O)C[NH+]1CCC(C#N)CC1)C(=O)[O-] ZINC001594892232 982294633 /nfs/dbraw/zinc/29/46/33/982294633.db2.gz PGLWVSDGDPFXNH-MFKMUULPSA-N 0 2 281.356 0.837 20 30 CCEDLN C=C[C@H](C(=O)[O-])n1cc(C[NH+]2CCC(OC)CC2)nn1 ZINC001588671997 983823513 /nfs/dbraw/zinc/82/35/13/983823513.db2.gz MRJCAKAUIFQTKY-GFCCVEGCSA-N 0 2 280.328 0.701 20 30 CCEDLN C[C@@H]([NH2+][C@H]1CCCN(O)C1=O)c1ncc(C(=O)[O-])s1 ZINC001593225109 994344575 /nfs/dbraw/zinc/34/45/75/994344575.db2.gz SGHXVZDNKVELMC-RQJHMYQMSA-N 0 2 285.325 0.872 20 30 CCEDLN C[C@](O)(C[N@@H+]1CCC[C@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390464 995122490 /nfs/dbraw/zinc/12/24/90/995122490.db2.gz LYNKPVLVJDWTMM-LSDHHAIUSA-N 0 2 289.335 0.774 20 30 CCEDLN C[C@](O)(C[N@H+]1CCC[C@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390464 995122493 /nfs/dbraw/zinc/12/24/93/995122493.db2.gz LYNKPVLVJDWTMM-LSDHHAIUSA-N 0 2 289.335 0.774 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC[C@@H](O)C2CC2)cc1C#N ZINC000337644748 214193497 /nfs/dbraw/zinc/19/34/97/214193497.db2.gz IKGTZZJACLOFQA-SNVBAGLBSA-N 0 2 293.348 0.881 20 30 CCEDLN Cc1cc(NC[C@@]2(C(=O)[O-])CCCOC2)c(C#N)c[nH+]1 ZINC000600942756 362095411 /nfs/dbraw/zinc/09/54/11/362095411.db2.gz HMGYNDARIGPQST-AWEZNQCLSA-N 0 2 275.308 0.977 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CCc2nccn2C1 ZINC000601637843 362335892 /nfs/dbraw/zinc/33/58/92/362335892.db2.gz YAVKJZKKWLOZPR-QMMMGPOBSA-N 0 2 256.269 0.101 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)C1CN(CC(F)F)C1 ZINC000601737194 362374330 /nfs/dbraw/zinc/37/43/30/362374330.db2.gz KNJMIDFBGHPDHL-UHFFFAOYSA-N 0 2 295.293 0.716 20 30 CCEDLN Cc1noc(C)c1CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000026271946 348093796 /nfs/dbraw/zinc/09/37/96/348093796.db2.gz VDWBBFQOKRPZIO-UHFFFAOYSA-N 0 2 270.252 0.939 20 30 CCEDLN Cc1ccnn1-c1ccc(C(=O)NC2=NC(=O)CN2)cc1 ZINC000050222595 348470556 /nfs/dbraw/zinc/47/05/56/348470556.db2.gz RWURNHVAHMJKQD-UHFFFAOYSA-N 0 2 283.291 0.971 20 30 CCEDLN C#CCNC(=O)c1ccccc1NS(=O)(=O)N(C)CC ZINC000072759080 348930786 /nfs/dbraw/zinc/93/07/86/348930786.db2.gz IQGJUWDVIWNCQX-UHFFFAOYSA-N 0 2 295.364 0.658 20 30 CCEDLN N#Cc1cccc([C@@H]2CN(Cc3n[nH]c(=O)[nH]3)CCO2)c1 ZINC000341127234 355612267 /nfs/dbraw/zinc/61/22/67/355612267.db2.gz NSXHGJGPAITWMP-LBPRGKRZSA-N 0 2 285.307 0.955 20 30 CCEDLN N#Cc1cc(C(=O)N=c2ccc(=O)[nH][nH]2)ccc1F ZINC000341689587 355715715 /nfs/dbraw/zinc/71/57/15/355715715.db2.gz YKUGLNFFGQXQRT-UHFFFAOYSA-N 0 2 258.212 0.867 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cccc(C(N)=O)c1 ZINC000359726896 356879868 /nfs/dbraw/zinc/87/98/68/356879868.db2.gz QMRVAPKTCLKEAV-UHFFFAOYSA-N 0 2 295.302 0.932 20 30 CCEDLN C[C@H](NC(=O)c1ccco1)C(=O)N=c1[nH][nH]cc1C#N ZINC000610620306 363587455 /nfs/dbraw/zinc/58/74/55/363587455.db2.gz PBDSGOOVGQYFBX-ZETCQYMHSA-N 0 2 273.252 0.053 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)c2cccnc2)s1 ZINC000610725096 363604449 /nfs/dbraw/zinc/60/44/49/363604449.db2.gz DTBWUBODOVCPBS-UHFFFAOYSA-N 0 2 266.307 0.632 20 30 CCEDLN N#Cc1ccc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)nn1 ZINC000585702034 359264867 /nfs/dbraw/zinc/26/48/67/359264867.db2.gz UQEKIRYOQACVRY-QMMMGPOBSA-N 0 2 271.284 0.556 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc(O)cc(C#N)c2)c1C#N ZINC000589211102 359369976 /nfs/dbraw/zinc/36/99/76/359369976.db2.gz QNOCYQVDFRNSIU-UHFFFAOYSA-N 0 2 267.248 0.841 20 30 CCEDLN Cc1nn2cccnc2c1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000588715665 359332982 /nfs/dbraw/zinc/33/29/82/359332982.db2.gz ZCXFJLGKZYKVOE-UHFFFAOYSA-N 0 2 281.279 0.615 20 30 CCEDLN N#Cc1cccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000592796763 359938683 /nfs/dbraw/zinc/93/86/83/359938683.db2.gz MAJMQJMJKGLPIX-VIFPVBQESA-N 0 2 298.306 0.797 20 30 CCEDLN CC[C@@H](C#N)C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000593415162 360083903 /nfs/dbraw/zinc/08/39/03/360083903.db2.gz DKERSDWOMIDJPP-YFKPBYRVSA-N 0 2 289.342 0.398 20 30 CCEDLN N#CC1(CC(=O)NCc2n[nH]c(=O)[nH]2)CCCCC1 ZINC000597338091 361064152 /nfs/dbraw/zinc/06/41/52/361064152.db2.gz QVNCKZAWCXMBHC-UHFFFAOYSA-N 0 2 263.301 0.991 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CCC[C@](C)(C#N)C2)s1 ZINC000612758423 364008080 /nfs/dbraw/zinc/00/80/80/364008080.db2.gz CRXBKCIKJCLCOJ-GFCCVEGCSA-N 0 2 279.369 0.696 20 30 CCEDLN N#C[C@@]1(F)CCN(C(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000615824672 365097885 /nfs/dbraw/zinc/09/78/85/365097885.db2.gz BXLALKSHGVZSPT-VIFPVBQESA-N 0 2 271.277 0.067 20 30 CCEDLN Cn1nncc1S(=O)(=O)Nc1ccc(CC#N)cc1 ZINC000616175532 365202803 /nfs/dbraw/zinc/20/28/03/365202803.db2.gz SPHCAXGFQXGENN-UHFFFAOYSA-N 0 2 277.309 0.682 20 30 CCEDLN C=CCOC[C@@H](NC(=O)c1c[nH+]c(C)[nH]1)C(=O)[O-] ZINC000630186328 369996147 /nfs/dbraw/zinc/99/61/47/369996147.db2.gz OFNZBXMEKKXVEY-SECBINFHSA-N 0 2 253.258 0.104 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cncnc1 ZINC000515696283 249143252 /nfs/dbraw/zinc/14/32/52/249143252.db2.gz IIFKLVHCWOZDDO-UHFFFAOYSA-N 0 2 254.253 0.623 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1ccn(CCOC)n1 ZINC000190711875 388997521 /nfs/dbraw/zinc/99/75/21/388997521.db2.gz CRYHSVZPJHNGHX-JTQLQIEISA-N 0 2 253.302 0.196 20 30 CCEDLN N#C[C@@H](c1ccccc1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000092643074 389031169 /nfs/dbraw/zinc/03/11/69/389031169.db2.gz QZBYFYMARWQWOL-ZDUSSCGKSA-N 0 2 298.350 0.480 20 30 CCEDLN C=CCN(CCOC)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000357173171 389131817 /nfs/dbraw/zinc/13/18/17/389131817.db2.gz GKPVZTXYJBVHKN-UHFFFAOYSA-N 0 2 272.330 0.263 20 30 CCEDLN C[C@H]1C[C@@H](C(=O)NS(=O)(=O)c2cncc(C#N)c2)CO1 ZINC000408489605 389367782 /nfs/dbraw/zinc/36/77/82/389367782.db2.gz UPHCBLOQRKRGQR-WCBMZHEXSA-N 0 2 295.320 0.183 20 30 CCEDLN C[C@@H]1CCN(S(=O)(=O)Nc2nn(C)cc2C#N)C1 ZINC000349972383 389471383 /nfs/dbraw/zinc/47/13/83/389471383.db2.gz ZKAWWXFVCZRPDT-MRVPVSSYSA-N 0 2 269.330 0.290 20 30 CCEDLN Cc1nc(C(=O)N=c2nc3n([nH]2)CCCC3)ccc1C#N ZINC000333575589 389428364 /nfs/dbraw/zinc/42/83/64/389428364.db2.gz YWRYSZQJYYTEAI-UHFFFAOYSA-N 0 2 282.307 0.864 20 30 CCEDLN N#C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000175902547 389549321 /nfs/dbraw/zinc/54/93/21/389549321.db2.gz CIKQFBAOKFEZSK-VIFPVBQESA-N 0 2 277.236 0.665 20 30 CCEDLN C=CCn1c(COCC)n[n-]c1=[NH+]c1cnn(C)c1 ZINC000351109162 389565123 /nfs/dbraw/zinc/56/51/23/389565123.db2.gz AEKILJWCTLKTFS-UHFFFAOYSA-N 0 2 262.317 0.900 20 30 CCEDLN Cn1ncc(C(=O)Nc2nc(-c3ccncc3)n[nH]2)c1C#N ZINC000433082638 389897786 /nfs/dbraw/zinc/89/77/86/389897786.db2.gz LCKGRUCHRDLFGB-UHFFFAOYSA-N 0 2 294.278 0.724 20 30 CCEDLN COC(=O)N1CCC[C@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000497081571 390414326 /nfs/dbraw/zinc/41/43/26/390414326.db2.gz NGSMSRLBIJPHJL-VIFPVBQESA-N 0 2 291.311 0.429 20 30 CCEDLN Cc1cc(=O)c(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)cn1C ZINC000571413584 390734461 /nfs/dbraw/zinc/73/44/61/390734461.db2.gz ZZJRXCLYTRIEOV-UHFFFAOYSA-N 0 2 297.318 0.840 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NCC(C)(C)O)cc1C#N ZINC000359247149 144205909 /nfs/dbraw/zinc/20/59/09/144205909.db2.gz CJBOFRIBNOQOGS-UHFFFAOYSA-N 0 2 281.337 0.881 20 30 CCEDLN C[C@H](OC[C@H]1CCCCO1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330060403 228029708 /nfs/dbraw/zinc/02/97/08/228029708.db2.gz MPVAFTVVEODTQU-DTWKUNHWSA-N 0 2 284.316 0.941 20 30 CCEDLN CC(C)(C)c1[nH]n(CC(N)=O)c(=O)c1CCC#N ZINC000151836291 261055909 /nfs/dbraw/zinc/05/59/09/261055909.db2.gz CEZFWYVZPNDPGL-UHFFFAOYSA-N 0 2 250.302 0.828 20 30 CCEDLN N#CCCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000273135628 263013001 /nfs/dbraw/zinc/01/30/01/263013001.db2.gz VVVNXIJJKMDLCA-UHFFFAOYSA-N 0 2 273.252 0.470 20 30 CCEDLN N#CC1(NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CCC1 ZINC000299501504 263244288 /nfs/dbraw/zinc/24/42/88/263244288.db2.gz KECQVPLWDRYYKN-UHFFFAOYSA-N 0 2 285.263 0.612 20 30 CCEDLN C=C(Cl)CNS(=O)(=O)c1scnc1C(=O)OC ZINC000163182201 264344996 /nfs/dbraw/zinc/34/49/96/264344996.db2.gz IKKOJKLCQJXBLD-UHFFFAOYSA-N 0 2 296.757 0.961 20 30 CCEDLN C[C@H]1C[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CCO1 ZINC000345274754 300405149 /nfs/dbraw/zinc/40/51/49/300405149.db2.gz VPKMWJSZHBESPA-YUMQZZPRSA-N 0 2 259.269 0.907 20 30 CCEDLN Cc1ccn2ncc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)c2n1 ZINC000358362218 302266191 /nfs/dbraw/zinc/26/61/91/302266191.db2.gz DCCAQDWHZLGPIQ-UHFFFAOYSA-N 0 2 292.262 0.756 20 30 CCEDLN C=CCOc1ccccc1CNC(=O)c1nc(=O)[nH][nH]1 ZINC000111644814 328372099 /nfs/dbraw/zinc/37/20/99/328372099.db2.gz IDTFMNPLNQBNAY-UHFFFAOYSA-N 0 2 274.280 0.593 20 30 CCEDLN N#C[C@H]1N(Cc2n[nH]c(=O)[nH]2)CCC[C@@]12CCCCO2 ZINC000569433971 327176436 /nfs/dbraw/zinc/17/64/36/327176436.db2.gz WNKFDTCEADDPMH-MFKMUULPSA-N 0 2 277.328 0.938 20 30 CCEDLN C[C@@H]1CCC[C@H](C)N1C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000584350740 328731430 /nfs/dbraw/zinc/73/14/30/328731430.db2.gz ZYZUMDSNFDJAMZ-AOOOYVTPSA-N 0 2 290.323 0.198 20 30 CCEDLN C=CCC[C@@H](CO)NC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000456011030 331182376 /nfs/dbraw/zinc/18/23/76/331182376.db2.gz LDOQCKMXKFYKCN-JTQLQIEISA-N 0 2 279.344 0.485 20 30 CCEDLN C#CCN(C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1)C1CC1 ZINC000491465679 332217117 /nfs/dbraw/zinc/21/71/17/332217117.db2.gz XETFHCQJKYRRIE-UHFFFAOYSA-N 0 2 289.339 0.018 20 30 CCEDLN C=CCONC(=O)CNC(=O)OCC(F)(F)F ZINC000496486790 332551073 /nfs/dbraw/zinc/55/10/73/332551073.db2.gz PONJLZSOFOWTKJ-UHFFFAOYSA-N 0 2 256.180 0.509 20 30 CCEDLN O=C(NCC#CCO)C1=NN(c2ccccc2)CC1=O ZINC000550221186 334216362 /nfs/dbraw/zinc/21/63/62/334216362.db2.gz JHAHIQOJOHYKGX-UHFFFAOYSA-N 0 2 271.276 0.303 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2ccc3c(c2)CCC3)c1=O ZINC000576943046 335267327 /nfs/dbraw/zinc/26/73/27/335267327.db2.gz XXOWPOQWNHZPKB-UHFFFAOYSA-N 0 2 295.298 0.780 20 30 CCEDLN CC(C)(C)c1cnc(Cn2c(=O)[nH]cc(C#N)c2=O)o1 ZINC000578322643 335608850 /nfs/dbraw/zinc/60/88/50/335608850.db2.gz DGPJZIROYFJHCH-UHFFFAOYSA-N 0 2 274.280 0.742 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@@H](C)CCO)cc1C#N ZINC000340027090 526215021 /nfs/dbraw/zinc/21/50/21/526215021.db2.gz LSASUMKCBBSADX-ZETCQYMHSA-N 0 2 281.337 0.881 20 30 CCEDLN CCCN1C[C@H](C(=O)N=c2[nH][nH]c(C)c2C#N)CC1=O ZINC000412289276 528302698 /nfs/dbraw/zinc/30/26/98/528302698.db2.gz SGKYFRMBEFXLTI-SECBINFHSA-N 0 2 275.312 0.209 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1[C@H]2CCCO[C@H]21 ZINC000780445770 581228489 /nfs/dbraw/zinc/22/84/89/581228489.db2.gz QXYURYIDFGJWNZ-ORXSELOVSA-N 0 2 273.292 0.737 20 30 CCEDLN CC1(C)CCN1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000747583548 581245427 /nfs/dbraw/zinc/24/54/27/581245427.db2.gz YVODATDZNOQZDK-VAWYXSNFSA-N 0 2 292.339 0.707 20 30 CCEDLN Cc1nnc(NN=Cc2c(O)cc(O)c(C)c2O)[nH]c1=O ZINC000782149715 581290365 /nfs/dbraw/zinc/29/03/65/581290365.db2.gz GZQVKCRSCYYSRY-UHFFFAOYSA-N 0 2 291.267 0.757 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H](CCSC)NC(=O)[O-])CC1 ZINC000738460510 581333325 /nfs/dbraw/zinc/33/33/25/581333325.db2.gz KOVRSNYHPIZKKD-LLVKDONJSA-N 0 2 299.396 0.153 20 30 CCEDLN N#C[C@]1(F)CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000787376185 581469374 /nfs/dbraw/zinc/46/93/74/581469374.db2.gz CQUNUAAKVCBLJZ-QUBYGPBYSA-N 0 2 270.289 0.007 20 30 CCEDLN C[C@@H]1CCCN1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000752961231 581523665 /nfs/dbraw/zinc/52/36/65/581523665.db2.gz ARCXXBFIKXAHSW-JBEXSADBSA-N 0 2 292.339 0.707 20 30 CCEDLN C[C@H](C#N)CN(C(=O)C[C@H]1SC(=N)NC1=O)C1CC1 ZINC000754175888 581578326 /nfs/dbraw/zinc/57/83/26/581578326.db2.gz WFKSVSHSVRSXGU-VXNVDRBHSA-N 0 2 280.353 0.694 20 30 CCEDLN CN(CCC#N)C(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000739664872 581589269 /nfs/dbraw/zinc/58/92/69/581589269.db2.gz VKXRKQURCZWMOO-UHFFFAOYSA-N 0 2 282.344 0.433 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(OC)cc1 ZINC000736076378 581694636 /nfs/dbraw/zinc/69/46/36/581694636.db2.gz NDRSVQMWOUWCOU-CYBMUJFWSA-N 0 2 276.292 0.160 20 30 CCEDLN C=CCN(CC=C)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730514167 581715752 /nfs/dbraw/zinc/71/57/52/581715752.db2.gz DPUWSBXMUHVLTP-UHFFFAOYSA-N 0 2 273.296 0.272 20 30 CCEDLN N#Cc1nc(NC(=O)CCCn2cc[nH+]c2)[n-]c1C#N ZINC000741282360 581744156 /nfs/dbraw/zinc/74/41/56/581744156.db2.gz NXIJVEGLILEPPX-UHFFFAOYSA-N 0 2 269.268 0.768 20 30 CCEDLN CC(=NNCC(N)=O)c1cc([N+](=O)[O-])ccc1O ZINC000758896553 581774700 /nfs/dbraw/zinc/77/47/00/581774700.db2.gz LONPRCCUZFCQAR-UHFFFAOYSA-N 0 2 252.230 0.099 20 30 CCEDLN C=C(Br)CNC(=O)C[C@H]1SC(=N)NC1=O ZINC000742588072 581786391 /nfs/dbraw/zinc/78/63/91/581786391.db2.gz REUDTJSOVSUHDL-RXMQYKEDSA-N 0 2 292.158 0.568 20 30 CCEDLN CC(C)N(CCC#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742605955 581787347 /nfs/dbraw/zinc/78/73/47/581787347.db2.gz CKXOELJGOIMDNN-MRVPVSSYSA-N 0 2 268.342 0.694 20 30 CCEDLN CCC[C@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742606613 581787682 /nfs/dbraw/zinc/78/76/82/581787682.db2.gz NOZROIDTTDCYMT-RQJHMYQMSA-N 0 2 254.315 0.351 20 30 CCEDLN C#CCCCC(=O)NS(=O)(=O)c1cnn(CC2CC2)c1 ZINC000759675178 581815068 /nfs/dbraw/zinc/81/50/68/581815068.db2.gz OUQZZQFUSPRKRK-UHFFFAOYSA-N 0 2 295.364 0.902 20 30 CCEDLN C/N=C1/NC(=O)[C@H](CC(=O)NCCC(C)C)S1 ZINC000732798126 581848867 /nfs/dbraw/zinc/84/88/67/581848867.db2.gz VYASHECNHBQKHN-QMMMGPOBSA-N 0 2 257.359 0.756 20 30 CCEDLN Cc1cc([C@@H](C#N)C(=O)[C@@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969609 581950634 /nfs/dbraw/zinc/95/06/34/581950634.db2.gz BSQSSYNBAQECCI-WDEREUQCSA-N 0 2 272.308 0.748 20 30 CCEDLN Cc1cc(C(C#N)C(=O)[C@@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969609 581950636 /nfs/dbraw/zinc/95/06/36/581950636.db2.gz BSQSSYNBAQECCI-WDEREUQCSA-N 0 2 272.308 0.748 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)CCC(C)(C)NC(=O)[O-])CC1 ZINC000738462395 582051570 /nfs/dbraw/zinc/05/15/70/582051570.db2.gz ZYESITGPBNQKOM-UHFFFAOYSA-N 0 2 281.356 0.590 20 30 CCEDLN CS(=O)(=O)NN=Cc1cc([N+](=O)[O-])ccc1O ZINC000254657258 649906197 /nfs/dbraw/zinc/90/61/97/649906197.db2.gz KDFMFDBYNUGOSC-UHFFFAOYSA-N 0 2 259.243 0.184 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000817772225 597472587 /nfs/dbraw/zinc/47/25/87/597472587.db2.gz MOVMAKQYDJDCQX-PRHODGIISA-N 0 2 253.302 0.200 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000817772225 597472584 /nfs/dbraw/zinc/47/25/84/597472584.db2.gz MOVMAKQYDJDCQX-PRHODGIISA-N 0 2 253.302 0.200 20 30 CCEDLN N#Cc1ccc([C@@H](C(=O)[O-])[N@@H+]2C[C@H](O)C[C@H](O)C2)cc1 ZINC000833072123 601557605 /nfs/dbraw/zinc/55/76/05/601557605.db2.gz OQWPBIIJPJJNOK-XQQFMLRXSA-N 0 2 276.292 0.111 20 30 CCEDLN N#Cc1ccc([C@@H](C(=O)[O-])[N@H+]2C[C@H](O)C[C@H](O)C2)cc1 ZINC000833072123 601557609 /nfs/dbraw/zinc/55/76/09/601557609.db2.gz OQWPBIIJPJJNOK-XQQFMLRXSA-N 0 2 276.292 0.111 20 30 CCEDLN C#CC[C@H](COC)NS(=O)(=O)N=S1(=O)CCCC1 ZINC000867568608 613066560 /nfs/dbraw/zinc/06/65/60/613066560.db2.gz NEZOUCCUMLBVPV-SNVBAGLBSA-N 0 2 294.398 0.121 20 30 CCEDLN CC(=O)N[C@@H]1C(C)=NN(c2cc(C#N)cc(Cl)n2)C1=O ZINC000871955686 614117106 /nfs/dbraw/zinc/11/71/06/614117106.db2.gz XGPVPDMUZNLMIF-LLVKDONJSA-N 0 2 291.698 0.834 20 30 CCEDLN C#CCONC(=O)Cc1nnn(-c2ccccc2)c1C ZINC000812785631 612992371 /nfs/dbraw/zinc/99/23/71/612992371.db2.gz ZXLKBRFZMABKJI-UHFFFAOYSA-N 0 2 270.292 0.799 20 30 CCEDLN C#CC[C@@H](CCOC)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000863789301 613019583 /nfs/dbraw/zinc/01/95/83/613019583.db2.gz ZEGPJJKLKSHFER-IUCAKERBSA-N 0 2 283.353 0.087 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910291757 613356129 /nfs/dbraw/zinc/35/61/29/613356129.db2.gz AUKCNQZFQQWCQM-CMPLNLGQSA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(C)C[C@H](NC(=O)NCCCn1cc[nH+]c1)C(=O)[O-] ZINC000908736730 613358862 /nfs/dbraw/zinc/35/88/62/613358862.db2.gz CKPJSYWNWIQQNF-NSHDSACASA-N 0 2 280.328 0.992 20 30 CCEDLN C=C(C)[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])OCC ZINC000833366753 613360177 /nfs/dbraw/zinc/36/01/77/613360177.db2.gz CQYMZTBGSSMFND-NWDGAFQWSA-N 0 2 295.339 0.893 20 30 CCEDLN C=C(C)[C@@H](CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])OCC ZINC000833366753 613360178 /nfs/dbraw/zinc/36/01/78/613360178.db2.gz CQYMZTBGSSMFND-NWDGAFQWSA-N 0 2 295.339 0.893 20 30 CCEDLN C=C(Cl)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1 ZINC000901033499 613390207 /nfs/dbraw/zinc/39/02/07/613390207.db2.gz FSVAQNLQNDCEHK-VIFPVBQESA-N 0 2 280.777 0.845 20 30 CCEDLN C=C(Cl)C[C@H](NC(=O)Cn1cc[nH+]c1)C(=O)[O-] ZINC000910266110 613390663 /nfs/dbraw/zinc/39/06/63/613390663.db2.gz JWNYTYKTQHROSX-QMMMGPOBSA-N 0 2 257.677 0.595 20 30 CCEDLN C=CC[C@@H]1CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000862542587 613407958 /nfs/dbraw/zinc/40/79/58/613407958.db2.gz UMIFDABGCOSQLM-RKDXNWHRSA-N 0 2 267.354 0.967 20 30 CCEDLN C=CC[C@H]1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000862542586 613421556 /nfs/dbraw/zinc/42/15/56/613421556.db2.gz UMIFDABGCOSQLM-IUCAKERBSA-N 0 2 267.354 0.967 20 30 CCEDLN C=CCCCCCNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000847183854 613465991 /nfs/dbraw/zinc/46/59/91/613465991.db2.gz BKIOWOOJYQWSNH-UHFFFAOYSA-N 0 2 289.339 0.934 20 30 CCEDLN C=CCC[C@H](NC(=O)CCc1c[nH]c[nH+]1)C(=O)[O-] ZINC000909712682 613589425 /nfs/dbraw/zinc/58/94/25/613589425.db2.gz KZNIQLWBGVBRKY-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCC[C@H](NC(=O)CCc1c[nH+]c[nH]1)C(=O)[O-] ZINC000909712682 613589426 /nfs/dbraw/zinc/58/94/26/613589426.db2.gz KZNIQLWBGVBRKY-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)NCC[N@H+]1CCOCC1(C)C ZINC000908936223 613642364 /nfs/dbraw/zinc/64/23/64/613642364.db2.gz HOPFBJOGABWZSI-UHFFFAOYSA-N 0 2 299.371 0.379 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000908936223 613642366 /nfs/dbraw/zinc/64/23/66/613642366.db2.gz HOPFBJOGABWZSI-UHFFFAOYSA-N 0 2 299.371 0.379 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CC[C@@H](C3CC3)O2)c1=O ZINC000917859217 637991714 /nfs/dbraw/zinc/99/17/14/637991714.db2.gz PVOFTSOKUHNYES-QWRGUYRKSA-N 0 2 261.281 0.366 20 30 CCEDLN Cc1ccc(F)c(NN=C2C(=O)NC(=O)NC2=O)c1 ZINC000921205432 638162726 /nfs/dbraw/zinc/16/27/26/638162726.db2.gz UDFVCTYXAYOWJQ-UHFFFAOYSA-N 0 2 264.216 0.268 20 30 CCEDLN C#CC[NH+]1CCC([C@@H](C)NC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC000997022647 638849511 /nfs/dbraw/zinc/84/95/11/638849511.db2.gz MFINPUMYAJRUMY-SNVBAGLBSA-N 0 2 290.367 0.887 20 30 CCEDLN CC#CC[NH+]1CCC(CNC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC001001311172 639279393 /nfs/dbraw/zinc/27/93/93/639279393.db2.gz DFKPBLXLBOETKE-UHFFFAOYSA-N 0 2 290.367 0.889 20 30 CCEDLN NS(=O)(=O)c1cc(C=NNc2ncn[nH]2)ccc1F ZINC000807997404 640844618 /nfs/dbraw/zinc/84/46/18/640844618.db2.gz LMWXZKAJXKUFHI-UHFFFAOYSA-N 0 2 284.276 0.037 20 30 CCEDLN O=C(N[C@@H]1CCN(O)C1=O)c1cccc(-c2nnc[nH]2)c1 ZINC000816691458 641191057 /nfs/dbraw/zinc/19/10/57/641191057.db2.gz RNTACPPWGACVGN-SNVBAGLBSA-N 0 2 287.279 0.192 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)c1ccc2[nH]nnc2c1 ZINC000816756647 641212630 /nfs/dbraw/zinc/21/26/30/641212630.db2.gz BLIXQZZNTDPCSX-SECBINFHSA-N 0 2 275.268 0.068 20 30 CCEDLN N#CC1(CNC(=O)C[C@H]2SC(=N)NC2=O)CCCC1 ZINC000846344656 643398712 /nfs/dbraw/zinc/39/87/12/643398712.db2.gz UOWZTNZIMOBINU-MRVPVSSYSA-N 0 2 280.353 0.743 20 30 CCEDLN CN(C(=O)C#CC(C)(C)C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001277593104 805876634 /nfs/dbraw/zinc/87/66/34/805876634.db2.gz AIGKZDGBAIHNIH-UHFFFAOYSA-N 0 2 291.355 0.202 20 30 CCEDLN CS(=O)(=O)[C@@H]1CC[N@@H+](Cc2ccc(C#N)cc2O)C1 ZINC001233386120 806052137 /nfs/dbraw/zinc/05/21/37/806052137.db2.gz GZLIJAKFKWBWQO-GFCCVEGCSA-N 0 2 280.349 0.883 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCCSC2)c(C#N)c1=O ZINC001120822633 798943463 /nfs/dbraw/zinc/94/34/63/798943463.db2.gz ZKFKESSFUVZELD-ZETCQYMHSA-N 0 2 266.326 0.253 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCOC(C)(C)C)c(C#N)c1=O ZINC001120862048 798950616 /nfs/dbraw/zinc/95/06/16/798950616.db2.gz LNCCLCCBZDOOTA-UHFFFAOYSA-N 0 2 280.328 0.562 20 30 CCEDLN CC[C@]1(C)CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001120909997 798960358 /nfs/dbraw/zinc/96/03/58/798960358.db2.gz JMFIKMXHKAPNMS-CYBMUJFWSA-N 0 2 262.313 0.572 20 30 CCEDLN C=CCCC(=O)N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001206537563 803263241 /nfs/dbraw/zinc/26/32/41/803263241.db2.gz ZIJACLUOALUSCA-NXEZZACHSA-N 0 2 279.344 0.413 20 30 CCEDLN C=CCCC(=O)N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001206537563 803263244 /nfs/dbraw/zinc/26/32/44/803263244.db2.gz ZIJACLUOALUSCA-NXEZZACHSA-N 0 2 279.344 0.413 20 30 CCEDLN Cc1cc(-c2noc(-c3c[nH]c(=O)c(=O)[nH]3)n2)ccc1C#N ZINC001213928555 803706313 /nfs/dbraw/zinc/70/63/13/803706313.db2.gz ZXCXCWJFPPLDFC-UHFFFAOYSA-N 0 2 295.258 0.960 20 30 CCEDLN C=CCC[C@H](NC(=O)NCCc1cn(C)c[nH+]1)C(=O)[O-] ZINC000316471822 804702117 /nfs/dbraw/zinc/70/21/17/804702117.db2.gz OENNRHIEBQERJJ-NSHDSACASA-N 0 2 280.328 0.681 20 30 CCEDLN C=C[C@@H](Oc1[nH]c(=O)nnc1Br)C(=O)OC ZINC001227066083 805316039 /nfs/dbraw/zinc/31/60/39/805316039.db2.gz DMJIHVKSZWLPHO-SCSAIBSYSA-N 0 2 290.073 0.446 20 30 CCEDLN Cn1ncc(NS(=O)(=O)c2cccnc2)c1C#N ZINC001259602925 808762209 /nfs/dbraw/zinc/76/22/09/808762209.db2.gz FOMZBYSVCZKLFI-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN CC[C@@H]1CCCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262675467 809391209 /nfs/dbraw/zinc/39/12/09/809391209.db2.gz OIJLAQRTMNEHAN-SECBINFHSA-N 0 2 262.313 0.714 20 30 CCEDLN C[C@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@H]1F ZINC001262690160 809395888 /nfs/dbraw/zinc/39/58/88/809395888.db2.gz UBZZEUNMVDESDO-IONNQARKSA-N 0 2 266.276 0.130 20 30 CCEDLN CC(C)SCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262696504 809397844 /nfs/dbraw/zinc/39/78/44/809397844.db2.gz IMLZPIPPJQVLGH-UHFFFAOYSA-N 0 2 268.342 0.499 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@]23C[C@H]2CCC3)c(C#N)c1=O ZINC001262707495 809402531 /nfs/dbraw/zinc/40/25/31/809402531.db2.gz WYKHMWUSVILLDW-OQPBUACISA-N 0 2 260.297 0.547 20 30 CCEDLN Cn1cc(NS(=O)(=O)Cc2ccc(C#N)cc2)nn1 ZINC000702002249 809861047 /nfs/dbraw/zinc/86/10/47/809861047.db2.gz SBERDSQGBALCCU-UHFFFAOYSA-N 0 2 277.309 0.629 20 30 CCEDLN C=C1CC(C)(C(=O)N(C)CC[N@H+](C)Cc2n[nH]c(=O)[n-]2)C1 ZINC001268248719 812414275 /nfs/dbraw/zinc/41/42/75/812414275.db2.gz IGVSIYATECQFRO-UHFFFAOYSA-N 0 2 293.371 0.757 20 30 CCEDLN C=C1CC(C)(C(=O)N(C)CC[N@@H+](C)Cc2n[nH]c(=O)[n-]2)C1 ZINC001268248719 812414282 /nfs/dbraw/zinc/41/42/82/812414282.db2.gz IGVSIYATECQFRO-UHFFFAOYSA-N 0 2 293.371 0.757 20 30 CCEDLN CC(C)(C)c1nc(=NC(=O)C(=O)NCCC#N)s[nH]1 ZINC000427887833 813698891 /nfs/dbraw/zinc/69/88/91/813698891.db2.gz UOTGVTIZEJDSBM-UHFFFAOYSA-N 0 2 281.341 0.226 20 30 CCEDLN CC#CC[N@H+]1CCO[C@@](C)(CNC(=O)C[NH+](CC)CC)C1 ZINC001108287072 822302838 /nfs/dbraw/zinc/30/28/38/822302838.db2.gz KEBKLAAEUKPBBO-INIZCTEOSA-N 0 2 295.427 0.559 20 30 CCEDLN C=C(CC(=O)OCCCC)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001184313995 844200068 /nfs/dbraw/zinc/20/00/68/844200068.db2.gz WMEGGECYPDWERB-UHFFFAOYSA-N 0 2 282.300 0.416 20 30 CCEDLN C=CCCC(=O)N[C@@H]1CC[C@H](C)[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895518 838267142 /nfs/dbraw/zinc/26/71/42/838267142.db2.gz JYPPDXWRFMAGNN-WDEREUQCSA-N 0 2 293.371 0.946 20 30 CCEDLN C=CCCC(=O)N[C@@H]1CC[C@H](C)[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895518 838267147 /nfs/dbraw/zinc/26/71/47/838267147.db2.gz JYPPDXWRFMAGNN-WDEREUQCSA-N 0 2 293.371 0.946 20 30 CCEDLN CC(C)[C@@]1(C)C[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001186661706 844587407 /nfs/dbraw/zinc/58/74/07/844587407.db2.gz IQLKCOXDIWPFCJ-TVQRCGJNSA-N 0 2 262.313 0.792 20 30 CCEDLN COC(=O)c1ccc(NS(=O)(=O)CC#N)cn1 ZINC001192935541 845942207 /nfs/dbraw/zinc/94/22/07/845942207.db2.gz WXFYLNRCKIXJOK-UHFFFAOYSA-N 0 2 255.255 0.133 20 30 CCEDLN COC(=O)c1ccc(NS(=O)(=O)[C@@H](C)C#N)cc1O ZINC001193146008 846005343 /nfs/dbraw/zinc/00/53/43/846005343.db2.gz FPMIXPZCUMOKLV-ZETCQYMHSA-N 0 2 284.293 0.833 20 30 CCEDLN C#Cc1cccnc1NS(=O)(=O)C[C@H]1CCCO1 ZINC001193205660 846018599 /nfs/dbraw/zinc/01/85/99/846018599.db2.gz LFIUMWZTHZPVQP-LLVKDONJSA-N 0 2 266.322 0.984 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2onc(C)c2C#N)[nH]n1 ZINC001194279172 846244464 /nfs/dbraw/zinc/24/44/64/846244464.db2.gz RAMFQECVSBZXKT-UHFFFAOYSA-N 0 2 275.224 0.617 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2onc(C)c2C#N)n[nH]1 ZINC001194279172 846244476 /nfs/dbraw/zinc/24/44/76/846244476.db2.gz RAMFQECVSBZXKT-UHFFFAOYSA-N 0 2 275.224 0.617 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)C2CCC(=O)CC2)CCC1=O ZINC001194783696 846383260 /nfs/dbraw/zinc/38/32/60/846383260.db2.gz FQCFLGSIEKYRSR-VIFPVBQESA-N 0 2 284.337 0.242 20 30 CCEDLN CC#CC[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cn1ccnc1C)C2 ZINC001096548386 852305476 /nfs/dbraw/zinc/30/54/76/852305476.db2.gz ATZUBUCGHDVPFN-ILXRZTDVSA-N 0 2 286.379 0.936 20 30 CCEDLN C#CC[N@H+]1C[C@@H]2CCCN(C(=O)Cc3c[nH+]c[nH]3)[C@@H]2C1 ZINC001050153267 853325052 /nfs/dbraw/zinc/32/50/52/853325052.db2.gz MCPGATCIDLGDKT-GXTWGEPZSA-N 0 2 272.352 0.508 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)c2cc(C(=O)[O-])on2)CC1 ZINC001119587025 856757917 /nfs/dbraw/zinc/75/79/17/856757917.db2.gz MBXXHZPVPPDGKF-UHFFFAOYSA-N 0 2 277.280 0.154 20 30 CCEDLN N#CCC(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1 ZINC001412466179 901744721 /nfs/dbraw/zinc/74/47/21/901744721.db2.gz UNEXQSSLNJBLEQ-JTQLQIEISA-N 0 2 271.280 0.824 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2ccc(Cl)cc2)c1=O ZINC001412919339 902356825 /nfs/dbraw/zinc/35/68/25/902356825.db2.gz BSWJLVQHLIIXDX-UHFFFAOYSA-N 0 2 289.678 0.945 20 30 CCEDLN C[C@H](CNC(=O)C#CC(C)(C)C)[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282384742 904466166 /nfs/dbraw/zinc/46/61/66/904466166.db2.gz QBSBTBNZXNPKRM-SNVBAGLBSA-N 0 2 293.371 0.496 20 30 CCEDLN C[C@H](CNC(=O)C#CC(C)(C)C)[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282384742 904466183 /nfs/dbraw/zinc/46/61/83/904466183.db2.gz QBSBTBNZXNPKRM-SNVBAGLBSA-N 0 2 293.371 0.496 20 30 CCEDLN Cc1[nH+]ccn1CC(=O)NC1(C#N)CC[NH+](C)CC1 ZINC001292880914 906362859 /nfs/dbraw/zinc/36/28/59/906362859.db2.gz NTBHFQDLPGTDPY-UHFFFAOYSA-N 0 2 261.329 0.296 20 30 CCEDLN CC[C@H](C)CN(CC)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337882723 921300829 /nfs/dbraw/zinc/30/08/29/921300829.db2.gz CRUUGXJOMPBOFE-VIFPVBQESA-N 0 2 264.329 0.818 20 30 CCEDLN N#CCN1CC[C@@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001318333578 909712049 /nfs/dbraw/zinc/71/20/49/909712049.db2.gz GDCHOIWJWXVRRF-RQJHMYQMSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN1CC[C@@H](NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001318333578 909712064 /nfs/dbraw/zinc/71/20/64/909712064.db2.gz GDCHOIWJWXVRRF-RQJHMYQMSA-N 0 2 253.199 0.601 20 30 CCEDLN Cn1c(=O)[nH]c(NC2(C3(C)CC3)CC2)c(C#N)c1=O ZINC001339740547 921813151 /nfs/dbraw/zinc/81/31/51/921813151.db2.gz ASZFGPDYYDYPRK-UHFFFAOYSA-N 0 2 260.297 0.690 20 30 CCEDLN C#CCO[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001342895066 923126106 /nfs/dbraw/zinc/12/61/06/923126106.db2.gz NRHHFOAGXLQFJV-NXEZZACHSA-N 0 2 259.265 0.350 20 30 CCEDLN Cn1ccnc1[C@H](C#N)C(=O)CS(=O)(=O)C1CC1 ZINC001342926410 923138859 /nfs/dbraw/zinc/13/88/59/923138859.db2.gz ZAOIAUDIZJETPA-SECBINFHSA-N 0 2 267.310 0.174 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCCCC(N)=O ZINC001344043122 923535773 /nfs/dbraw/zinc/53/57/73/923535773.db2.gz GTQWGTFTMUAYGL-VIFPVBQESA-N 0 2 276.296 0.357 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@H]2CCSC2)c(C#N)c1=O ZINC001348127118 924599466 /nfs/dbraw/zinc/59/94/66/924599466.db2.gz OTMWTUUQLMNOHZ-SSDOTTSWSA-N 0 2 266.326 0.110 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H](CCO)C2CCCC2)c(C#N)c1=O ZINC001413917097 924937937 /nfs/dbraw/zinc/93/79/37/924937937.db2.gz BWLKGLAGEGNNPZ-NSHDSACASA-N 0 2 292.339 0.298 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 ZINC001358045332 926625055 /nfs/dbraw/zinc/62/50/55/926625055.db2.gz IYAUVAYPLRAOPM-ZRUFSTJUSA-N 0 2 285.303 0.927 20 30 CCEDLN Cc1ccc(NC(=O)Cn2c(=O)[nH]cc(C#N)c2=O)cc1 ZINC001413930836 926933256 /nfs/dbraw/zinc/93/32/56/926933256.db2.gz NVSGBSCKAMVFLD-UHFFFAOYSA-N 0 2 284.275 0.355 20 30 CCEDLN N#Cc1ccc(C(=O)NCc2nc(O)cc(=O)[nH]2)cc1 ZINC001362723220 928411071 /nfs/dbraw/zinc/41/10/71/928411071.db2.gz YIDQGYDNSPWCDY-UHFFFAOYSA-N 0 2 270.248 0.689 20 30 CCEDLN N#Cc1cc(C(=O)NCc2nc(O)cc(=O)[nH]2)ccc1F ZINC001362724489 928413297 /nfs/dbraw/zinc/41/32/97/928413297.db2.gz QEQVINVWVFRDBJ-UHFFFAOYSA-N 0 2 288.238 0.829 20 30 CCEDLN N#Cc1cc(C(=O)NCC2=NC(=O)CC(=O)N2)ccc1F ZINC001362724489 928413303 /nfs/dbraw/zinc/41/33/03/928413303.db2.gz QEQVINVWVFRDBJ-UHFFFAOYSA-N 0 2 288.238 0.829 20 30 CCEDLN Cc1nc(C)c(CNc2[nH]c(=O)n(C)c(=O)c2C#N)s1 ZINC001363142617 928915669 /nfs/dbraw/zinc/91/56/69/928915669.db2.gz JUSMMFPROHYINC-UHFFFAOYSA-N 0 2 291.336 0.631 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CCC[C@@]3(CCOC3)O2)c1=O ZINC001363761212 929551918 /nfs/dbraw/zinc/55/19/18/929551918.db2.gz NDQLIMQKIVPXBT-FZMZJTMJSA-N 0 2 291.307 0.136 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H]1COc2ccccc2O1 ZINC000092481801 949154569 /nfs/dbraw/zinc/15/45/69/949154569.db2.gz UXKMFBITMKJSFW-LLVKDONJSA-N 0 2 261.277 0.846 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H]1COc2ccccc2O1 ZINC000092481801 949154576 /nfs/dbraw/zinc/15/45/76/949154576.db2.gz UXKMFBITMKJSFW-LLVKDONJSA-N 0 2 261.277 0.846 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC1 ZINC001602820386 971625069 /nfs/dbraw/zinc/62/50/69/971625069.db2.gz VBAVRJQNRWILIB-LKFCYVNXSA-N 0 2 279.340 0.732 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC1 ZINC001602820386 971625073 /nfs/dbraw/zinc/62/50/73/971625073.db2.gz VBAVRJQNRWILIB-LKFCYVNXSA-N 0 2 279.340 0.732 20 30 CCEDLN N#CC1(NC(=O)C[N@H+]2CCCC[C@@H]2C(=O)[O-])CCC1 ZINC001594603147 956153453 /nfs/dbraw/zinc/15/34/53/956153453.db2.gz ZGVSBPCOIFVFDJ-SNVBAGLBSA-N 0 2 265.313 0.488 20 30 CCEDLN N#CC1(NC(=O)C[N@@H+]2CCCC[C@@H]2C(=O)[O-])CCC1 ZINC001594603147 956153458 /nfs/dbraw/zinc/15/34/58/956153458.db2.gz ZGVSBPCOIFVFDJ-SNVBAGLBSA-N 0 2 265.313 0.488 20 30 CCEDLN N#CC[C@H]1CCC[N@@H+](CN2C[C@@H](C(=O)[O-])CC2=O)C1 ZINC001594606394 956182270 /nfs/dbraw/zinc/18/22/70/956182270.db2.gz SNMHBPKEYWKDQU-MNOVXSKESA-N 0 2 265.313 0.503 20 30 CCEDLN N#CC[C@H]1CCC[N@H+](CN2C[C@@H](C(=O)[O-])CC2=O)C1 ZINC001594606394 956182280 /nfs/dbraw/zinc/18/22/80/956182280.db2.gz SNMHBPKEYWKDQU-MNOVXSKESA-N 0 2 265.313 0.503 20 30 CCEDLN N#Cc1cc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c[nH]1 ZINC001570999542 963208350 /nfs/dbraw/zinc/20/83/50/963208350.db2.gz HHARMTPGZOJUJN-SNVBAGLBSA-N 0 2 273.252 0.035 20 30 CCEDLN N#Cc1cc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c[nH]1 ZINC001570999542 963208365 /nfs/dbraw/zinc/20/83/65/963208365.db2.gz HHARMTPGZOJUJN-SNVBAGLBSA-N 0 2 273.252 0.035 20 30 CCEDLN C=C(Cl)C[NH+]1CC(CNC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC001570999574 963209221 /nfs/dbraw/zinc/20/92/21/963209221.db2.gz IOFBYJCLJWRMTM-ZJUUUORDSA-N 0 2 272.732 0.508 20 30 CCEDLN C[C@H](C[NH+]1CCOCC1)Nc1ccc(C(=O)[O-])nc1C#N ZINC001592624764 978601005 /nfs/dbraw/zinc/60/10/05/978601005.db2.gz LRXVKICVXYDBMV-SNVBAGLBSA-N 0 2 290.323 0.784 20 30 CCEDLN C[C@H](Cc1c[nH]c[nH+]1)C(=O)N(CC#N)CC(=O)[O-] ZINC001592907516 979855988 /nfs/dbraw/zinc/85/59/88/979855988.db2.gz PBCANNSLUXAFHP-MRVPVSSYSA-N 0 2 250.258 0.025 20 30 CCEDLN C[C@H](Cc1c[nH+]c[nH]1)C(=O)N(CC#N)CC(=O)[O-] ZINC001592907516 979855993 /nfs/dbraw/zinc/85/59/93/979855993.db2.gz PBCANNSLUXAFHP-MRVPVSSYSA-N 0 2 250.258 0.025 20 30 CCEDLN C=C[C@@H]([NH2+]Cc1cccc(N2CCOCC2)n1)C(=O)[O-] ZINC001588701683 983915573 /nfs/dbraw/zinc/91/55/73/983915573.db2.gz WLJFPUXPXUEJLX-GFCCVEGCSA-N 0 2 277.324 0.647 20 30 CCEDLN COC(=O)[C@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1CCCC#N ZINC001598754792 995700558 /nfs/dbraw/zinc/70/05/58/995700558.db2.gz YUQHZHPRYBIQBZ-VHSXEESVSA-N 0 2 254.286 0.628 20 30 CCEDLN COC(=O)[C@H]1C[C@@H](C(=O)[O-])CC[N@H+]1CCCC#N ZINC001598754792 995700567 /nfs/dbraw/zinc/70/05/67/995700567.db2.gz YUQHZHPRYBIQBZ-VHSXEESVSA-N 0 2 254.286 0.628 20 30 CCEDLN CC1(C)CNC(=O)[C@@H]1[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001593949811 997019631 /nfs/dbraw/zinc/01/96/31/997019631.db2.gz ZDXGLKBWMPYNDW-RYUDHWBXSA-N 0 2 287.319 0.798 20 30 CCEDLN Cc1cc(=NC(=O)N2CCN(CCC#N)CC2)[nH]nc1C ZINC000602846582 362834669 /nfs/dbraw/zinc/83/46/69/362834669.db2.gz RZCIDZAROBZXFQ-UHFFFAOYSA-N 0 2 288.355 0.579 20 30 CCEDLN N#Cc1nc(NC(=O)C[C@H]2CCCC(=O)N2)[nH]c1C#N ZINC000347915033 137364012 /nfs/dbraw/zinc/36/40/12/137364012.db2.gz SIJPICUZTRKIMA-SSDOTTSWSA-N 0 2 272.268 0.150 20 30 CCEDLN CCOC(=O)c1c(C)[nH]c(C(=O)NC2=NC(=O)CN2)c1C ZINC000050222649 348470436 /nfs/dbraw/zinc/47/04/36/348470436.db2.gz NTPRRKRSDUZWMH-UHFFFAOYSA-N 0 2 292.295 0.599 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1cnn(Cc2ccccc2)c1 ZINC000050222495 348470706 /nfs/dbraw/zinc/47/07/06/348470706.db2.gz SLWSVTIWJFDZES-UHFFFAOYSA-N 0 2 283.291 0.722 20 30 CCEDLN COc1cccc(C(=O)NC2=NC(=O)CN2)c1OC ZINC000050222810 348470897 /nfs/dbraw/zinc/47/08/97/348470897.db2.gz ONYLCWDGQQFBPK-UHFFFAOYSA-N 0 2 263.253 0.494 20 30 CCEDLN Cn1cc(C#N)c(NS(=O)(=O)N2CCCC2)n1 ZINC000134978923 350380958 /nfs/dbraw/zinc/38/09/58/350380958.db2.gz PGYKQYSCUYIYOV-UHFFFAOYSA-N 0 2 255.303 0.044 20 30 CCEDLN Cn1cc(C#N)c(NS(=O)(=O)N2CCCCC2)n1 ZINC000123381691 187088169 /nfs/dbraw/zinc/08/81/69/187088169.db2.gz FZGJNMJASPGYBS-UHFFFAOYSA-N 0 2 269.330 0.434 20 30 CCEDLN N#Cc1cnn2c1[nH]c(CSc1n[nH]c(=O)[nH]1)cc2=O ZINC000361996244 138041676 /nfs/dbraw/zinc/04/16/76/138041676.db2.gz NAQPFHICJYSINK-UHFFFAOYSA-N 0 2 289.280 0.423 20 30 CCEDLN C[C@H](CS(C)(=O)=O)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000359713948 356876633 /nfs/dbraw/zinc/87/66/33/356876633.db2.gz FPKZYYAHFYPVQA-SSDOTTSWSA-N 0 2 296.352 0.200 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000610620407 363587374 /nfs/dbraw/zinc/58/73/74/363587374.db2.gz BUWNYVSKRYZWRA-SECBINFHSA-N 0 2 299.290 0.283 20 30 CCEDLN N#Cc1cccc(F)c1CC(=O)N=c1cc(C(N)=O)[nH][nH]1 ZINC000586799087 359292831 /nfs/dbraw/zinc/29/28/31/359292831.db2.gz ZETBULLJNHDXME-UHFFFAOYSA-N 0 2 287.254 0.122 20 30 CCEDLN CO[C@@H](Cc1ccccc1)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000592354400 359823152 /nfs/dbraw/zinc/82/31/52/359823152.db2.gz NRBPHSLSBXTOHW-ZDUSSCGKSA-N 0 2 285.303 0.666 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCn3ccnc3C2)c1C#N ZINC000329530818 202371717 /nfs/dbraw/zinc/37/17/17/202371717.db2.gz VXRUJHOXSZFSKC-SECBINFHSA-N 0 2 270.296 0.409 20 30 CCEDLN C=CCCn1cc(C[N@H+]2CCC[C@]2(COC)C(=O)[O-])nn1 ZINC000655925692 412702715 /nfs/dbraw/zinc/70/27/15/412702715.db2.gz AFGCEYOZASSTGI-AWEZNQCLSA-N 0 2 294.355 0.920 20 30 CCEDLN C=CCCn1cc(C[N@@H+]2CCC[C@]2(COC)C(=O)[O-])nn1 ZINC000655925692 412702718 /nfs/dbraw/zinc/70/27/18/412702718.db2.gz AFGCEYOZASSTGI-AWEZNQCLSA-N 0 2 294.355 0.920 20 30 CCEDLN C[C@@H](CC#N)C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000596886163 360973523 /nfs/dbraw/zinc/97/35/23/360973523.db2.gz CLTKUCFNXUDMCJ-YFKPBYRVSA-N 0 2 289.342 0.398 20 30 CCEDLN C=C1CC(C)(C(=O)NCCCc2n[nH]c(=O)[nH]2)C1 ZINC000639889406 376114583 /nfs/dbraw/zinc/11/45/83/376114583.db2.gz CWMWUXXRKLDBHM-UHFFFAOYSA-N 0 2 250.302 0.915 20 30 CCEDLN C=CC1CCN(C(=O)N=c2ccc(C(=O)NC)n[nH]2)CC1 ZINC000640324735 376318723 /nfs/dbraw/zinc/31/87/23/376318723.db2.gz OMMBQQQQKLLUSN-UHFFFAOYSA-N 0 2 289.339 0.688 20 30 CCEDLN C[NH+]1CCN(CCCCNc2cc(C#N)ncn2)CC1 ZINC000517273325 249213847 /nfs/dbraw/zinc/21/38/47/249213847.db2.gz GDWUJUXIZNWENM-UHFFFAOYSA-N 0 2 274.372 0.210 20 30 CCEDLN CCCN(C)S(=O)(=O)Nc1nn(C)cc1C#N ZINC000268888872 190447740 /nfs/dbraw/zinc/44/77/40/190447740.db2.gz UEGMBOREHYBOHC-UHFFFAOYSA-N 0 2 257.319 0.290 20 30 CCEDLN C=CCC[C@@H](CO)[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC000657484515 413002787 /nfs/dbraw/zinc/00/27/87/413002787.db2.gz DUWGFXRYUVJIOJ-JTQLQIEISA-N 0 2 253.350 0.845 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000185906076 388816388 /nfs/dbraw/zinc/81/63/88/388816388.db2.gz PYEWJFRLMSMWAY-VIFPVBQESA-N 0 2 266.253 0.967 20 30 CCEDLN C=CCNC(=O)Cn1nnc(Cc2ccc(C)cc2)n1 ZINC000190696600 388997682 /nfs/dbraw/zinc/99/76/82/388997682.db2.gz PPKVLLGWCXSTIF-UHFFFAOYSA-N 0 2 271.324 0.875 20 30 CCEDLN Cc1cc(C(=O)NC2(C#N)CCC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000265843973 389362230 /nfs/dbraw/zinc/36/22/30/389362230.db2.gz AKANUDYNFLQWLP-UHFFFAOYSA-N 0 2 299.290 0.921 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000426856648 389679413 /nfs/dbraw/zinc/67/94/13/389679413.db2.gz LPBPWYSSSJIPOG-ZETCQYMHSA-N 0 2 290.279 0.021 20 30 CCEDLN CC[C@@H](C#N)S(=O)(=O)Nc1ccc(-c2nn[nH]n2)cc1 ZINC000416938713 389782256 /nfs/dbraw/zinc/78/22/56/389782256.db2.gz LTNLNDIDORZMNA-JTQLQIEISA-N 0 2 292.324 0.911 20 30 CCEDLN N#Cc1ccc([C@@H](Sc2n[nH]c(=O)[nH]2)C(N)=O)cc1 ZINC000446066523 389929428 /nfs/dbraw/zinc/92/94/28/389929428.db2.gz BNLGPSYGRXZICJ-MRVPVSSYSA-N 0 2 275.293 0.701 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)NC(=O)/C=C/C2CC2)c1 ZINC000493247255 390121499 /nfs/dbraw/zinc/12/14/99/390121499.db2.gz CKZMYTXIQBSJSD-ONEGZZNKSA-N 0 2 277.305 0.724 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NCC#CCO)cc1C#N ZINC000580094785 390221735 /nfs/dbraw/zinc/22/17/35/390221735.db2.gz VVJIWQFBKPUNHP-UHFFFAOYSA-N 0 2 277.305 0.106 20 30 CCEDLN Cc1c(S(=O)(=O)Nc2cc(CC#N)ccn2)cnn1C ZINC000565810770 390547549 /nfs/dbraw/zinc/54/75/49/390547549.db2.gz DROZDCFJYSAECK-UHFFFAOYSA-N 0 2 291.336 0.990 20 30 CCEDLN COCCCn1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000530262613 390875868 /nfs/dbraw/zinc/87/58/68/390875868.db2.gz VPCZXXMUDMHEBX-UHFFFAOYSA-N 0 2 299.294 0.638 20 30 CCEDLN COc1ccc(O)cc1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357238181 144072192 /nfs/dbraw/zinc/07/21/92/144072192.db2.gz FXJGDBDNKGIPGK-UHFFFAOYSA-N 0 2 272.264 0.978 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C#N ZINC000357251123 144074244 /nfs/dbraw/zinc/07/42/44/144074244.db2.gz ZLIVIPQTQBNEOP-UHFFFAOYSA-N 0 2 282.263 0.846 20 30 CCEDLN CC#CCCCC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650817461 397766336 /nfs/dbraw/zinc/76/63/36/397766336.db2.gz DNHJZYNXQMXGPZ-UHFFFAOYSA-N 0 2 260.297 0.390 20 30 CCEDLN C=CC[C@@H](CC)NC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651770463 411932086 /nfs/dbraw/zinc/93/20/86/411932086.db2.gz UVMAYOIYEZYCSQ-SNVBAGLBSA-N 0 2 279.344 0.690 20 30 CCEDLN C#CCN(CC#CC)C(=O)Cc1n[nH]c(=NC)s1 ZINC000490950284 261262550 /nfs/dbraw/zinc/26/25/50/261262550.db2.gz PNTCJFPMELWVGY-UHFFFAOYSA-N 0 2 262.338 0.029 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@@H]2CCOC[C@@H]2C)s1 ZINC000330348867 290323248 /nfs/dbraw/zinc/32/32/48/290323248.db2.gz JFELLHPIMVURKQ-JGVFFNPUSA-N 0 2 270.358 0.926 20 30 CCEDLN C[C@@H]1C[C@H](C)[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)O1 ZINC000282259846 297387432 /nfs/dbraw/zinc/38/74/32/297387432.db2.gz WMCXHXVBNWPPGB-NYNCVSEMSA-N 0 2 259.269 0.905 20 30 CCEDLN CCOc1ccc(C(=O)NC2=NC(=O)CN2)cc1OC ZINC000050223381 328390445 /nfs/dbraw/zinc/39/04/45/328390445.db2.gz RAKFDOJZYPGUOH-UHFFFAOYSA-N 0 2 277.280 0.884 20 30 CCEDLN CCN(CCC#N)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187629351 329359828 /nfs/dbraw/zinc/35/98/28/329359828.db2.gz YQKMKGRJBUNSGJ-UHFFFAOYSA-N 0 2 255.303 0.365 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000357811748 327184957 /nfs/dbraw/zinc/18/49/57/327184957.db2.gz YHVHGTUCTHUVSH-GFCCVEGCSA-N 0 2 258.325 0.885 20 30 CCEDLN Cc1cc(NS(=O)(=O)c2ccnn2C)n(CCC#N)n1 ZINC000524296996 333359512 /nfs/dbraw/zinc/35/95/12/333359512.db2.gz AAWUZCLDACBSFA-UHFFFAOYSA-N 0 2 294.340 0.640 20 30 CCEDLN C=CCN(Cc1ccc(OC)cc1)C(=O)c1nc(=O)[nH][nH]1 ZINC000156000788 334733221 /nfs/dbraw/zinc/73/32/21/334733221.db2.gz DZQPTZREZXPZTB-UHFFFAOYSA-N 0 2 288.307 0.935 20 30 CCEDLN C=CCN(C(=O)c1n[nH]c(C)c1O)[C@@H]1CCS(=O)(=O)C1 ZINC000676707079 545349815 /nfs/dbraw/zinc/34/98/15/545349815.db2.gz XONNEAZQLVKFRA-SECBINFHSA-N 0 2 299.352 0.239 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000739402904 581131002 /nfs/dbraw/zinc/13/10/02/581131002.db2.gz IDWCVSHYWGBUOI-NWDGAFQWSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000739402904 581131005 /nfs/dbraw/zinc/13/10/05/581131005.db2.gz IDWCVSHYWGBUOI-NWDGAFQWSA-N 0 2 296.371 0.679 20 30 CCEDLN N#CCNC(=O)C/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000794676635 581383441 /nfs/dbraw/zinc/38/34/41/581383441.db2.gz OSDYIHWVALUZTP-MLPAPPSSSA-N 0 2 262.225 0.359 20 30 CCEDLN CC(C)(C)[C@@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000754392948 581589834 /nfs/dbraw/zinc/58/98/34/581589834.db2.gz VCEKSIMYXLYOSX-RNFRBKRXSA-N 0 2 268.342 0.597 20 30 CCEDLN Cn1ncc2c1[nH]c(NN=C1CCCOC1)nc2=O ZINC000769815878 581609009 /nfs/dbraw/zinc/60/90/09/581609009.db2.gz ACNKXRATTQYZJL-UHFFFAOYSA-N 0 2 262.273 0.647 20 30 CCEDLN Cn1ncc2c1nc(N=NC1CCCOC1)[nH]c2=O ZINC000769815878 581609013 /nfs/dbraw/zinc/60/90/13/581609013.db2.gz ACNKXRATTQYZJL-UHFFFAOYSA-N 0 2 262.273 0.647 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-])C1CC1 ZINC000736203674 581715078 /nfs/dbraw/zinc/71/50/78/581715078.db2.gz VNXRWJMXLTWCPX-ZWNOBZJWSA-N 0 2 265.313 0.344 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-])C1CC1 ZINC000736203674 581715080 /nfs/dbraw/zinc/71/50/80/581715080.db2.gz VNXRWJMXLTWCPX-ZWNOBZJWSA-N 0 2 265.313 0.344 20 30 CCEDLN N#CCCN(CC1CC1)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742639104 581789280 /nfs/dbraw/zinc/78/92/80/581789280.db2.gz RDGORAFZGNFSGX-SECBINFHSA-N 0 2 280.353 0.695 20 30 CCEDLN C#CCCNC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000733366456 581903303 /nfs/dbraw/zinc/90/33/03/581903303.db2.gz GNUJYRCHBZWZHA-UHFFFAOYSA-N 0 2 257.249 0.783 20 30 CCEDLN N#CCn1cc(NC(=O)c2ccc3[nH]nnc3c2)cn1 ZINC000747434412 581940556 /nfs/dbraw/zinc/94/05/56/581940556.db2.gz VOYAEFDFUVKRRG-UHFFFAOYSA-N 0 2 267.252 0.930 20 30 CCEDLN CN1CC[C@@H]([NH2+][C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737514044 581970105 /nfs/dbraw/zinc/97/01/05/581970105.db2.gz DBRCCEAHWSGACO-VXGBXAGGSA-N 0 2 273.292 0.504 20 30 CCEDLN C=CCOc1cccnc1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000775112142 582012022 /nfs/dbraw/zinc/01/20/22/582012022.db2.gz HBLCGTUPYHBVMA-UHFFFAOYSA-N 0 2 276.252 0.827 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H](CCC)NC(=O)[O-])CC1 ZINC000738459845 582053268 /nfs/dbraw/zinc/05/32/68/582053268.db2.gz GFOCJHLKAVNYBG-NSHDSACASA-N 0 2 267.329 0.200 20 30 CCEDLN C[C@H](Cn1cc[nH+]c1)NC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC000820107563 597633467 /nfs/dbraw/zinc/63/34/67/597633467.db2.gz MYRGJVXKDIRWHA-SKDRFNHKSA-N 0 2 264.285 0.392 20 30 CCEDLN C#CCSCC(=O)NCCc1n[nH]c(=S)o1 ZINC000907461527 613012151 /nfs/dbraw/zinc/01/21/51/613012151.db2.gz MCDPSYUPTJSLEM-UHFFFAOYSA-N 0 2 257.340 0.383 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)[N-]OCC[NH+](C)C)cc1C#N ZINC000854947318 617283469 /nfs/dbraw/zinc/28/34/69/617283469.db2.gz QIQWAOZIICRDRC-UHFFFAOYSA-N 0 2 296.352 0.604 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825972212 617300556 /nfs/dbraw/zinc/30/05/56/617300556.db2.gz MIZKMCLLVUHZBY-CABZTGNLSA-N 0 2 271.292 0.246 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000825972212 617300558 /nfs/dbraw/zinc/30/05/58/617300558.db2.gz MIZKMCLLVUHZBY-CABZTGNLSA-N 0 2 271.292 0.246 20 30 CCEDLN C#CCCCCNC(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000823441270 612977100 /nfs/dbraw/zinc/97/71/00/612977100.db2.gz ZJROJQJLSFKWSP-UHFFFAOYSA-N 0 2 295.383 0.980 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910048186 613069045 /nfs/dbraw/zinc/06/90/45/613069045.db2.gz GLYJFSLHJLYTAO-KOLCDFICSA-N 0 2 261.281 0.038 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910048188 613069722 /nfs/dbraw/zinc/06/97/22/613069722.db2.gz GLYJFSLHJLYTAO-ONGXEEELSA-N 0 2 261.281 0.038 20 30 CCEDLN C#C[C@@H](NC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(C)(C)C ZINC000807880282 613092903 /nfs/dbraw/zinc/09/29/03/613092903.db2.gz UQCAMKMDOMMGEU-SNVBAGLBSA-N 0 2 287.323 0.235 20 30 CCEDLN C#C[C@H](C)NC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000923215599 613115616 /nfs/dbraw/zinc/11/56/16/613115616.db2.gz KPVJMNPKVYCXER-QMMMGPOBSA-N 0 2 263.301 0.421 20 30 CCEDLN C=CC[C@H](C)OC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000860903252 613414301 /nfs/dbraw/zinc/41/43/01/613414301.db2.gz VWNNSKYDWMEVGQ-QMMMGPOBSA-N 0 2 262.269 0.579 20 30 CCEDLN C=C[C@@H](C)ONC(=O)[C@@H]1[C@H]2CC[C@]3(COC(=O)[C@H]13)O2 ZINC000862133383 613447259 /nfs/dbraw/zinc/44/72/59/613447259.db2.gz ZDKDACYFTSCNIH-RBMYMFIASA-N 0 2 267.281 0.329 20 30 CCEDLN C=CCCC[C@@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000908752717 613470653 /nfs/dbraw/zinc/47/06/53/613470653.db2.gz FAUAVRVEKGKSJH-LLVKDONJSA-N 0 2 280.328 0.992 20 30 CCEDLN C=CCONC(=O)CSCC(=O)N1CCCCC1 ZINC000837044347 613883108 /nfs/dbraw/zinc/88/31/08/613883108.db2.gz ZHOMDPIJHWNYOA-UHFFFAOYSA-N 0 2 272.370 0.966 20 30 CCEDLN CCCCCCCn1c(=O)c(-c2nn[nH]n2)cn(C)c1=O ZINC000825270786 614903597 /nfs/dbraw/zinc/90/35/97/614903597.db2.gz CWQJLRNZILZDAQ-UHFFFAOYSA-N 0 2 292.343 0.698 20 30 CCEDLN CN1C(=O)CC[C@H](/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000818995116 616130477 /nfs/dbraw/zinc/13/04/77/616130477.db2.gz PWJKKPDEYWNSMT-UQDQQJHMSA-N 0 2 291.263 0.867 20 30 CCEDLN COCC(C)=CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000845491830 616386381 /nfs/dbraw/zinc/38/63/81/616386381.db2.gz RDHZJSHSKSFROZ-MBACFSSFSA-N 0 2 261.281 0.904 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@H]1C(=O)N[C@@H]1CCCN(O)C1=O ZINC000908403129 635366331 /nfs/dbraw/zinc/36/63/31/635366331.db2.gz NVZNHJXYVYNZSH-FXAINCCUSA-N 0 2 292.339 0.572 20 30 CCEDLN C#CC[N@@H+]1CC[C@@]2(NC(=O)Cc3c[nH+]cn3C)CCC[C@@H]12 ZINC000992415494 637398447 /nfs/dbraw/zinc/39/84/47/637398447.db2.gz ARNLHWBCFOVULM-ZBFHGGJFSA-N 0 2 286.379 0.709 20 30 CCEDLN O=C1NC(=O)C(=NNc2ccc(F)cc2Cl)C(=O)N1 ZINC000916626284 637910830 /nfs/dbraw/zinc/91/08/30/637910830.db2.gz IGEUZFUUMVFJKH-UHFFFAOYSA-N 0 2 284.634 0.613 20 30 CCEDLN N#CCNC1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000996617600 638824872 /nfs/dbraw/zinc/82/48/72/638824872.db2.gz CAWJJMHAIVRPNT-MRVPVSSYSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCNC1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000996617600 638824879 /nfs/dbraw/zinc/82/48/79/638824879.db2.gz CAWJJMHAIVRPNT-MRVPVSSYSA-N 0 2 267.226 0.991 20 30 CCEDLN N#Cc1cc(F)cc(C2(C(=O)NOCCO)CC2)c1 ZINC000803121416 640716681 /nfs/dbraw/zinc/71/66/81/640716681.db2.gz XWHPODRCQXIHNF-UHFFFAOYSA-N 0 2 264.256 0.769 20 30 CCEDLN N#CC[C@@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000855255133 644298710 /nfs/dbraw/zinc/29/87/10/644298710.db2.gz XEENPYJDSOMKLY-DTWKUNHWSA-N 0 2 280.353 0.695 20 30 CCEDLN O=C(C[C@@H]1S/C(=N/CC2CC2)NC1=O)NC1CC1 ZINC000887268400 648085894 /nfs/dbraw/zinc/08/58/94/648085894.db2.gz KGLWWJBSRCSSJI-VIFPVBQESA-N 0 2 267.354 0.653 20 30 CCEDLN C=C(C)CCC(=O)N(C)C[C@@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001234604707 806284085 /nfs/dbraw/zinc/28/40/85/806284085.db2.gz UEJWXVLWGREEOA-NSHDSACASA-N 0 2 293.371 0.899 20 30 CCEDLN N#C[C@H]1COCCN1C(=O)c1c[nH]c2cnccc12 ZINC001153006620 800580449 /nfs/dbraw/zinc/58/04/49/800580449.db2.gz CGNWEQBPMAXIBO-VIFPVBQESA-N 0 2 256.265 0.927 20 30 CCEDLN C#CC[N@@H+](C)C[C@H]1CCCCN1C(=O)[C@H]1C[NH+](C)CCO1 ZINC001157747435 801470139 /nfs/dbraw/zinc/47/01/39/801470139.db2.gz HAPFKNHJXJCKMO-HUUCEWRRSA-N 0 2 293.411 0.263 20 30 CCEDLN Cc1nc(O[C@@H]2CCN(CC#N)C2)c(F)c(=O)[nH]1 ZINC001226422913 805229519 /nfs/dbraw/zinc/22/95/19/805229519.db2.gz CMDSXTSYLSQDKV-MRVPVSSYSA-N 0 2 252.249 0.606 20 30 CCEDLN O=C1C=C[C@@H](Oc2[nH]c(=O)nnc2Br)C1 ZINC001227066317 805317239 /nfs/dbraw/zinc/31/72/39/805317239.db2.gz HZMXYXGPWJXMPJ-RXMQYKEDSA-N 0 2 272.058 0.616 20 30 CCEDLN C#C[C@@H](Oc1cc(O)cc(O)c1[N+](=O)[O-])C(=O)OCC ZINC001228972831 805493555 /nfs/dbraw/zinc/49/35/55/805493555.db2.gz DQYILEYZDKDSPJ-SECBINFHSA-N 0 2 281.220 0.950 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2cccnc2)CCC1=O ZINC001259605666 808762504 /nfs/dbraw/zinc/76/25/04/808762504.db2.gz SDMORPNWZYAUPA-SECBINFHSA-N 0 2 265.294 0.185 20 30 CCEDLN C[C@@H]1CCC[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001262678148 809392604 /nfs/dbraw/zinc/39/26/04/809392604.db2.gz QATNWMQXBLZMNS-RKDXNWHRSA-N 0 2 262.313 0.936 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC2CSC2)c(C#N)c1=O ZINC001262717388 809404512 /nfs/dbraw/zinc/40/45/12/809404512.db2.gz JLTZRYFZQLRLPA-UHFFFAOYSA-N 0 2 266.326 0.110 20 30 CCEDLN C=C(C)C[NH+]1CC(NC(=O)c2c[n-]n3c2nccc3=O)C1 ZINC001031064779 816619472 /nfs/dbraw/zinc/61/94/72/816619472.db2.gz GQHGFSYUCRJUIB-UHFFFAOYSA-N 0 2 287.323 0.013 20 30 CCEDLN C#CCC[NH+]1CC(CNC(=O)[C@@H]2CCCc3[nH+]c[nH]c32)C1 ZINC001031967929 817504624 /nfs/dbraw/zinc/50/46/24/817504624.db2.gz IHMIMVQEACBKPK-CYBMUJFWSA-N 0 2 286.379 0.901 20 30 CCEDLN C#CCN1C[C@H]2OCCN(C(=O)C(F)C(F)(F)F)[C@H]2C1 ZINC001083088948 821138966 /nfs/dbraw/zinc/13/89/66/821138966.db2.gz KCXZBZGWXBWAHG-IVZWLZJFSA-N 0 2 294.248 0.432 20 30 CCEDLN C#CCC[N@@H+]1CC[C@@H]2CN(C(=O)Cc3c[nH+]c[nH]3)[C@@H]2C1 ZINC001084686942 821351445 /nfs/dbraw/zinc/35/14/45/821351445.db2.gz CWFUTTJSOAWOLB-TZMCWYRMSA-N 0 2 272.352 0.508 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)NCc1nc(C(=O)[O-])co1 ZINC001119581705 821373517 /nfs/dbraw/zinc/37/35/17/821373517.db2.gz LSNSHGAVZJVWKE-JTQLQIEISA-N 0 2 277.280 0.087 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1nc(C(=O)[O-])co1 ZINC001119581705 821373524 /nfs/dbraw/zinc/37/35/24/821373524.db2.gz LSNSHGAVZJVWKE-JTQLQIEISA-N 0 2 277.280 0.087 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1ncc(OC)cc1C#N ZINC001170366892 837313167 /nfs/dbraw/zinc/31/31/67/837313167.db2.gz XNXXTAQREIQQOW-SNVBAGLBSA-N 0 2 260.253 0.829 20 30 CCEDLN N#Cc1c(F)c(F)c(N[C@@H](C#N)C(N)=O)c(F)c1F ZINC001170534907 837983381 /nfs/dbraw/zinc/98/33/81/837983381.db2.gz DSNQULRTJHJFSQ-BYPYZUCNSA-N 0 2 272.161 0.904 20 30 CCEDLN C=CCCC(=O)N[C@H]1CC[C@@H](C)[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895516 838265624 /nfs/dbraw/zinc/26/56/24/838265624.db2.gz JYPPDXWRFMAGNN-MNOVXSKESA-N 0 2 293.371 0.946 20 30 CCEDLN C=CCCC(=O)N[C@H]1CC[C@@H](C)[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131895516 838265632 /nfs/dbraw/zinc/26/56/32/838265632.db2.gz JYPPDXWRFMAGNN-MNOVXSKESA-N 0 2 293.371 0.946 20 30 CCEDLN C#CC(C)(C)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001136796465 839771138 /nfs/dbraw/zinc/77/11/38/839771138.db2.gz JILYPBULDQVAIT-UHFFFAOYSA-N 0 2 286.291 0.408 20 30 CCEDLN C=C(Cc1ccccc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001144407691 840036415 /nfs/dbraw/zinc/03/64/15/840036415.db2.gz DMGLFHXNXBVIEQ-UHFFFAOYSA-N 0 2 258.281 0.925 20 30 CCEDLN COC(=O)c1cc(C#N)cc(NS(=O)(=O)CC#N)c1 ZINC001192982471 845943683 /nfs/dbraw/zinc/94/36/83/845943683.db2.gz QNQAOVFMWVKGGL-UHFFFAOYSA-N 0 2 279.277 0.610 20 30 CCEDLN COC(=O)c1cncc(NS(=O)(=O)[C@@H](C)C#N)c1 ZINC001193104076 845979090 /nfs/dbraw/zinc/97/90/90/845979090.db2.gz FMFNMIJGKCVAGC-ZETCQYMHSA-N 0 2 269.282 0.522 20 30 CCEDLN Cc1nc(C#N)cnc1NS(=O)(=O)C[C@@H]1CCCO1 ZINC001193207648 846019467 /nfs/dbraw/zinc/01/94/67/846019467.db2.gz NDMIZJJPDMIUCS-JTQLQIEISA-N 0 2 282.325 0.577 20 30 CCEDLN N#Cc1cccc(C(=O)Nc2c[nH]nc2C(N)=O)c1O ZINC001193634216 846131889 /nfs/dbraw/zinc/13/18/89/846131889.db2.gz APICQEIOJBTKMW-UHFFFAOYSA-N 0 2 271.236 0.338 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccccc1N ZINC001193948261 846193627 /nfs/dbraw/zinc/19/36/27/846193627.db2.gz MZRHLUHYPDZSPJ-VIFPVBQESA-N 0 2 283.309 0.002 20 30 CCEDLN N=C(c1nonc1N)N(O)C(=O)c1cc(Cl)ncc1O ZINC001196387598 846739181 /nfs/dbraw/zinc/73/91/81/846739181.db2.gz RDQWTLDYSZLTHU-UHFFFAOYSA-N 0 2 298.646 0.263 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)C(F)C(F)(F)F)CCCO1 ZINC001200556049 847652041 /nfs/dbraw/zinc/65/20/41/847652041.db2.gz VZVUMYZGNCHCPC-RKDXNWHRSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCNC[C@@H]1CN(C(=O)[C@@H](F)C(F)(F)F)CCCO1 ZINC001200556049 847652046 /nfs/dbraw/zinc/65/20/46/847652046.db2.gz VZVUMYZGNCHCPC-RKDXNWHRSA-N 0 2 297.252 0.617 20 30 CCEDLN C=CC[C@@H](NC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644470 856804998 /nfs/dbraw/zinc/80/49/98/856804998.db2.gz KQVNFIGHEVMVOR-BXKDBHETSA-N 0 2 292.339 0.936 20 30 CCEDLN C=CC[C@@H](NC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644470 856805006 /nfs/dbraw/zinc/80/50/06/856805006.db2.gz KQVNFIGHEVMVOR-BXKDBHETSA-N 0 2 292.339 0.936 20 30 CCEDLN N#CCN1C[C@@H]2C[C@H]1CN2C(=O)C(F)C(F)(F)F ZINC001032416533 897522415 /nfs/dbraw/zinc/52/24/15/897522415.db2.gz HYZHGTOZECMTKJ-BIIVOSGPSA-N 0 2 265.210 0.695 20 30 CCEDLN N#CCN1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](F)C(F)(F)F ZINC001032416533 897522426 /nfs/dbraw/zinc/52/24/26/897522426.db2.gz HYZHGTOZECMTKJ-BIIVOSGPSA-N 0 2 265.210 0.695 20 30 CCEDLN COC(=O)c1cc(Cn2c(=O)[nH]cc(C#N)c2=O)cs1 ZINC001412922843 902360391 /nfs/dbraw/zinc/36/03/91/902360391.db2.gz QQUQURBGNSAWMD-UHFFFAOYSA-N 0 2 291.288 0.305 20 30 CCEDLN C[C@@H](C#N)CNC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001413809580 903682771 /nfs/dbraw/zinc/68/27/71/903682771.db2.gz WPLMAANOLCQOBG-DTWKUNHWSA-N 0 2 278.316 0.559 20 30 CCEDLN CS[C@H](C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337079886 921179653 /nfs/dbraw/zinc/17/96/53/921179653.db2.gz FNUXXSJEWPCIIB-ZCFIWIBFSA-N 0 2 254.315 0.109 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCC[C@@H]3C[C@@H]32)c(C#N)c1=O ZINC001337191654 921213717 /nfs/dbraw/zinc/21/37/17/921213717.db2.gz KAPZGVOXAIHTQW-WEDXCCLWSA-N 0 2 260.297 0.546 20 30 CCEDLN CSCCCN(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337975219 921330114 /nfs/dbraw/zinc/33/01/14/921330114.db2.gz WGOKLIUZZNMRLS-UHFFFAOYSA-N 0 2 268.342 0.135 20 30 CCEDLN N#CCN[C@H](CNC(=O)[C@H](F)C(F)(F)F)C1CC1 ZINC001317021383 908926424 /nfs/dbraw/zinc/92/64/24/908926424.db2.gz ZHPANZOPDABSSZ-SFYZADRCSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCN[C@H](CNC(=O)C(F)C(F)(F)F)C1CC1 ZINC001317021383 908926416 /nfs/dbraw/zinc/92/64/16/908926416.db2.gz ZHPANZOPDABSSZ-SFYZADRCSA-N 0 2 267.226 0.895 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CC1OCCCO1 ZINC001347202572 924398216 /nfs/dbraw/zinc/39/82/16/924398216.db2.gz DJYHEBFGVUBRGH-VIFPVBQESA-N 0 2 277.280 0.465 20 30 CCEDLN CC(C)C[C@H](CCO)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001472706230 926128548 /nfs/dbraw/zinc/12/85/48/926128548.db2.gz OMISAEMAIMOZEU-JTQLQIEISA-N 0 2 294.355 0.402 20 30 CCEDLN Cn1c(=O)[nH]c(NCCc2ccc(O)cc2)c(C#N)c1=O ZINC001413888656 926411203 /nfs/dbraw/zinc/41/12/03/926411203.db2.gz YIFFQUPTYCSEMM-UHFFFAOYSA-N 0 2 286.291 0.305 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cccc(F)c2F)c(C#N)c1=O ZINC001363157945 928930268 /nfs/dbraw/zinc/93/02/68/928930268.db2.gz WSZOGRFZVFDKNK-UHFFFAOYSA-N 0 2 292.245 0.836 20 30 CCEDLN N#Cc1c(NC(=O)c2cnncc2O)n[nH]c1C1CC1 ZINC001363557044 929362090 /nfs/dbraw/zinc/36/20/90/929362090.db2.gz HAKJQHQAKJLIHB-UHFFFAOYSA-N 0 2 270.252 0.907 20 30 CCEDLN CC(C)COC(=O)N(C)Cn1c(=O)[nH]cc(C#N)c1=O ZINC001363765200 929556791 /nfs/dbraw/zinc/55/67/91/929556791.db2.gz WRMLPDZWYSHCQN-UHFFFAOYSA-N 0 2 280.284 0.090 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H](O)COc1ccccc1C#N ZINC001602695725 971311459 /nfs/dbraw/zinc/31/14/59/971311459.db2.gz RBPUZHWWACDIFW-CYBMUJFWSA-N 0 2 288.303 0.318 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H](O)COc1ccccc1C#N ZINC001602695725 971311465 /nfs/dbraw/zinc/31/14/65/971311465.db2.gz RBPUZHWWACDIFW-CYBMUJFWSA-N 0 2 288.303 0.318 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1ccc(C(=O)OC)cc1 ZINC000092491882 949163534 /nfs/dbraw/zinc/16/35/34/949163534.db2.gz VXYPFZQROSLART-UHFFFAOYSA-N 0 2 261.277 0.993 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1ccc(C(=O)OC)cc1 ZINC000092491882 949163518 /nfs/dbraw/zinc/16/35/18/949163518.db2.gz VXYPFZQROSLART-UHFFFAOYSA-N 0 2 261.277 0.993 20 30 CCEDLN C#CC[N@@H+](CCNC(=O)OC(C)(C)C)CC(=O)[O-] ZINC001588432233 958278531 /nfs/dbraw/zinc/27/85/31/958278531.db2.gz GBRCYLZYYFNKHQ-UHFFFAOYSA-N 0 2 256.302 0.531 20 30 CCEDLN C#CC[N@H+](CCNC(=O)OC(C)(C)C)CC(=O)[O-] ZINC001588432233 958278548 /nfs/dbraw/zinc/27/85/48/958278548.db2.gz GBRCYLZYYFNKHQ-UHFFFAOYSA-N 0 2 256.302 0.531 20 30 CCEDLN CC[C@@](C)(C#N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001594778377 981775939 /nfs/dbraw/zinc/77/59/39/981775939.db2.gz QEYOVGPSFCHVMX-SKDRFNHKSA-N 0 2 264.285 0.461 20 30 CCEDLN CC[C@@](C)(C#N)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001594778377 981775941 /nfs/dbraw/zinc/77/59/41/981775941.db2.gz QEYOVGPSFCHVMX-SKDRFNHKSA-N 0 2 264.285 0.461 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC001588624619 983733927 /nfs/dbraw/zinc/73/39/27/983733927.db2.gz QAPWOJFWSRBZKZ-VXGBXAGGSA-N 0 2 284.356 0.633 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC001588624619 983733930 /nfs/dbraw/zinc/73/39/30/983733930.db2.gz QAPWOJFWSRBZKZ-VXGBXAGGSA-N 0 2 284.356 0.633 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N[C@@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588808900 984263598 /nfs/dbraw/zinc/26/35/98/984263598.db2.gz PLHZHJGHRHCUHO-MNOVXSKESA-N 0 2 281.312 0.434 20 30 CCEDLN C=CCN1CC[C@H]([NH2+][C@H](C(=O)[O-])c2cccc(O)c2)C1=O ZINC001588839062 984344525 /nfs/dbraw/zinc/34/45/25/984344525.db2.gz NULUAIGGYVYYOV-STQMWFEESA-N 0 2 290.319 0.894 20 30 CCEDLN CC#CC[NH2+]Cc1cn(C[C@@H]2CC(C(=O)[O-])=C(C)O2)nn1 ZINC001588932576 984609384 /nfs/dbraw/zinc/60/93/84/984609384.db2.gz YVZWNHDMECTGBB-LBPRGKRZSA-N 0 2 290.323 0.539 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC001590961212 991056694 /nfs/dbraw/zinc/05/66/94/991056694.db2.gz OMVRMNDLCQBNOY-KGLIPLIRSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC001590961212 991056699 /nfs/dbraw/zinc/05/66/99/991056699.db2.gz OMVRMNDLCQBNOY-KGLIPLIRSA-N 0 2 281.356 0.980 20 30 CCEDLN COc1cc(C[N@@H+]2CCC[C@@H](O)[C@@H]2C(=O)[O-])ccc1C#N ZINC001599406831 997323951 /nfs/dbraw/zinc/32/39/51/997323951.db2.gz DEZRNRNKQHNLEE-TZMCWYRMSA-N 0 2 290.319 0.977 20 30 CCEDLN COc1cc(C[N@H+]2CCC[C@@H](O)[C@@H]2C(=O)[O-])ccc1C#N ZINC001599406831 997323965 /nfs/dbraw/zinc/32/39/65/997323965.db2.gz DEZRNRNKQHNLEE-TZMCWYRMSA-N 0 2 290.319 0.977 20 30 CCEDLN CCn1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)c(C)n1 ZINC000600826447 362073083 /nfs/dbraw/zinc/07/30/83/362073083.db2.gz NNBPOVMDEUZMBF-UHFFFAOYSA-N 0 2 258.285 0.789 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C)[C@@H]2CCC[C@H]2C#N)s1 ZINC000601823926 362402152 /nfs/dbraw/zinc/40/21/52/362402152.db2.gz XXTYVCXYRVIMDA-DTWKUNHWSA-N 0 2 279.369 0.695 20 30 CCEDLN Cc1cnn(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000048733962 348423944 /nfs/dbraw/zinc/42/39/44/348423944.db2.gz KVWRQRNMNSMFLI-UHFFFAOYSA-N 0 2 269.268 0.687 20 30 CCEDLN CC(C)n1cc(C#N)c(NS(=O)(=O)N(C)C)n1 ZINC000089894021 349410970 /nfs/dbraw/zinc/41/09/70/349410970.db2.gz UOHFJGHFDXKNAU-UHFFFAOYSA-N 0 2 257.319 0.554 20 30 CCEDLN N#Cc1nc(NCc2n[nH]c(=O)[nH]2)ccc1C(F)(F)F ZINC000337010911 355247039 /nfs/dbraw/zinc/24/70/39/355247039.db2.gz GFYUUUKUWSXYNZ-UHFFFAOYSA-N 0 2 284.201 0.830 20 30 CCEDLN N#Cc1ccc([N+](=O)[O-])c(NCCc2nc(N)no2)c1 ZINC000341434309 355671137 /nfs/dbraw/zinc/67/11/37/355671137.db2.gz QAFWGXLHRXOGAO-UHFFFAOYSA-N 0 2 274.240 0.917 20 30 CCEDLN CC#CCN(C)C(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000344173148 355787428 /nfs/dbraw/zinc/78/74/28/355787428.db2.gz LCWPAWKLDPTYPY-UHFFFAOYSA-N 0 2 294.380 0.678 20 30 CCEDLN Cn1ncc2cc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cnc21 ZINC000610475833 363563311 /nfs/dbraw/zinc/56/33/11/363563311.db2.gz BXCLSGRURPVWRH-UHFFFAOYSA-N 0 2 292.262 0.687 20 30 CCEDLN COC[C@@H](C)[C@@H](C)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000360453096 357015378 /nfs/dbraw/zinc/01/53/78/357015378.db2.gz BDPQPTWWISSLMR-HTQZYQBOSA-N 0 2 250.302 0.869 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)C2(C(=O)NC3CC3)CC2)c1C#N ZINC000588717382 359334289 /nfs/dbraw/zinc/33/42/89/359334289.db2.gz AJPLVDNHKROAFI-UHFFFAOYSA-N 0 2 273.296 0.009 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000592922722 359982882 /nfs/dbraw/zinc/98/28/82/359982882.db2.gz CTGRLSMTYCHDHE-SECBINFHSA-N 0 2 278.264 0.805 20 30 CCEDLN CC(C)[C@@H](C#N)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000611432241 363718344 /nfs/dbraw/zinc/71/83/44/363718344.db2.gz XIJYKEHGRFAATK-SNVBAGLBSA-N 0 2 264.333 0.176 20 30 CCEDLN N#Cc1nc(NCCCc2n[nH]c(=O)[nH]2)sc1Cl ZINC000596145271 360811230 /nfs/dbraw/zinc/81/12/30/360811230.db2.gz NYYLGQHMEAVGCR-UHFFFAOYSA-N 0 2 284.732 0.958 20 30 CCEDLN C=CCOCCCN=c1ccc(C(=O)OC)n[nH]1 ZINC000596473179 360904148 /nfs/dbraw/zinc/90/41/48/360904148.db2.gz NCLWCBBAWDWWNU-UHFFFAOYSA-N 0 2 251.286 0.690 20 30 CCEDLN Cc1nc(=NC(=O)N2CCC[C@@H](CC#N)C2)[nH]n1C ZINC000596919781 360978733 /nfs/dbraw/zinc/97/87/33/360978733.db2.gz NNDWBWDGJUEXCM-JTQLQIEISA-N 0 2 262.317 0.703 20 30 CCEDLN COc1cc(C#N)ccc1NC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000613301317 364206819 /nfs/dbraw/zinc/20/68/19/364206819.db2.gz IVLHRCKNJGABRP-UHFFFAOYSA-N 0 2 288.267 0.712 20 30 CCEDLN C=CCNC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000154481286 389312878 /nfs/dbraw/zinc/31/28/78/389312878.db2.gz OCLZBNFPPNUQBS-UHFFFAOYSA-N 0 2 260.253 0.248 20 30 CCEDLN C=CCNC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000181926407 389696767 /nfs/dbraw/zinc/69/67/67/389696767.db2.gz KGGZUTSIGVUFDE-UHFFFAOYSA-N 0 2 279.252 0.332 20 30 CCEDLN Cc1oc(C#N)cc1C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000437581345 389994640 /nfs/dbraw/zinc/99/46/40/389994640.db2.gz RQKZBCOVZDNQIK-UHFFFAOYSA-N 0 2 275.268 0.646 20 30 CCEDLN CC[C@H](C)[C@H](NC(=O)OC)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000497197612 390436214 /nfs/dbraw/zinc/43/62/14/390436214.db2.gz SZXJKVPPMKIEOL-XVKPBYJWSA-N 0 2 293.327 0.721 20 30 CCEDLN C=CC[C@H](CO)NC(=O)N=c1cc(C)c(C)n[nH]1 ZINC000561992822 390487822 /nfs/dbraw/zinc/48/78/22/390487822.db2.gz HREVOVLCAZUOFE-SNVBAGLBSA-N 0 2 250.302 0.574 20 30 CCEDLN Cc1ccnc(NS(=O)(=O)c2cncc(C#N)c2)n1 ZINC000357394974 144087725 /nfs/dbraw/zinc/08/77/25/144087725.db2.gz WGQQWRWZZBRPJV-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN C/N=C1/S[C@H](CC(=O)NCC(F)(F)F)C(=O)N1C ZINC000195216178 262248060 /nfs/dbraw/zinc/24/80/60/262248060.db2.gz WTRGXINNXGXIOQ-NYKGWHQRSA-N 0 2 283.275 0.615 20 30 CCEDLN COC[C@](C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000274801466 263030607 /nfs/dbraw/zinc/03/06/07/263030607.db2.gz NHJJSWJZTJHMIK-LBPRGKRZSA-N 0 2 279.252 0.959 20 30 CCEDLN Cc1c(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cnn1C ZINC000340507322 263179505 /nfs/dbraw/zinc/17/95/05/263179505.db2.gz WZSICPFFIQQUQI-UHFFFAOYSA-N 0 2 283.295 0.766 20 30 CCEDLN C=CCOc1cccnc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000341569799 263342061 /nfs/dbraw/zinc/34/20/61/263342061.db2.gz ZZBZOMJRYDLPIQ-UHFFFAOYSA-N 0 2 275.268 0.400 20 30 CCEDLN N#CCC1(O)CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000356559550 266137428 /nfs/dbraw/zinc/13/74/28/266137428.db2.gz YAWQXMYJQOFOQC-UHFFFAOYSA-N 0 2 277.236 0.401 20 30 CCEDLN Cc1cc(=NC(=O)N2CCO[C@@H](C#N)C2)[nH]nc1C ZINC000343562401 301045850 /nfs/dbraw/zinc/04/58/50/301045850.db2.gz SFRPFPGNZZJPRV-JTQLQIEISA-N 0 2 261.285 0.272 20 30 CCEDLN C[C@H](O)CCN(C)C([O-])=[NH+]c1cccn(C)c1=O ZINC000331013360 328473280 /nfs/dbraw/zinc/47/32/80/328473280.db2.gz FVZRAWUGAHYTFN-VIFPVBQESA-N 0 2 253.302 0.634 20 30 CCEDLN COCCN(CC#N)C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000457198846 331215115 /nfs/dbraw/zinc/21/51/15/331215115.db2.gz ANMXVICQWUWMEX-UHFFFAOYSA-N 0 2 279.252 0.913 20 30 CCEDLN C#CCN(C(=O)N=c1ccc(-c2ccnn2C)n[nH]1)C1CC1 ZINC000491719309 332307735 /nfs/dbraw/zinc/30/77/35/332307735.db2.gz YTEDRCBKGJLRAR-UHFFFAOYSA-N 0 2 296.334 0.929 20 30 CCEDLN C=CCNc1ncc(C(=O)NCc2n[nH]c(=O)[nH]2)s1 ZINC000129574088 333777664 /nfs/dbraw/zinc/77/76/64/333777664.db2.gz DIJSOSNLAKNVPU-UHFFFAOYSA-N 0 2 280.313 0.082 20 30 CCEDLN C[C@@H](CC#N)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000547523440 334098039 /nfs/dbraw/zinc/09/80/39/334098039.db2.gz QGNHOWNSDLBETC-QMMMGPOBSA-N 0 2 250.306 0.879 20 30 CCEDLN C=CCCOCC(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000673943968 545296844 /nfs/dbraw/zinc/29/68/44/545296844.db2.gz PZUBJGTUVDCGNP-UHFFFAOYSA-N 0 2 254.290 0.152 20 30 CCEDLN CC/N=C1/NC(=O)[C@H](CC(=O)NCC(F)(F)F)S1 ZINC000777610366 581123285 /nfs/dbraw/zinc/12/32/85/581123285.db2.gz PZBBJUAMDNAHTA-YFKPBYRVSA-N 0 2 283.275 0.663 20 30 CCEDLN N#Cc1nc(NC(=O)CCn2cc[nH+]c2)[n-]c1C#N ZINC000725884087 581172230 /nfs/dbraw/zinc/17/22/30/581172230.db2.gz UAQWOPUKQDTYFI-UHFFFAOYSA-N 0 2 255.241 0.378 20 30 CCEDLN N#CCC1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000782057107 581286360 /nfs/dbraw/zinc/28/63/60/581286360.db2.gz XZWABONPRPRFRH-VIFPVBQESA-N 0 2 280.353 0.695 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H]2CCC[C@H](NC(=O)[O-])C2)CC1 ZINC000738459644 581333340 /nfs/dbraw/zinc/33/33/40/581333340.db2.gz BKOYJEXPMULXIU-STQMWFEESA-N 0 2 293.367 0.590 20 30 CCEDLN C=CCCC(=O)N(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738488280 581358027 /nfs/dbraw/zinc/35/80/27/581358027.db2.gz HVTOEDAPHDWFRU-UHFFFAOYSA-N 0 2 269.345 0.707 20 30 CCEDLN C=CCCCN(C)C(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738493421 581361495 /nfs/dbraw/zinc/36/14/95/581361495.db2.gz NKHKKARNFMGZFU-UHFFFAOYSA-N 0 2 298.387 0.890 20 30 CCEDLN C[C@@H]1COC(=O)C1=NN=c1cc(Cl)[nH]c(N)n1 ZINC000794927689 581391506 /nfs/dbraw/zinc/39/15/06/581391506.db2.gz PMCAQSAENDOUAE-SCSAIBSYSA-N 0 2 255.665 0.673 20 30 CCEDLN Cn1ccc(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000796979889 581456922 /nfs/dbraw/zinc/45/69/22/581456922.db2.gz CSHXOSDPPUREFR-NSHDSACASA-N 0 2 285.307 0.678 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000739402172 581547118 /nfs/dbraw/zinc/54/71/18/581547118.db2.gz CTZFYHYDYBIFNJ-NWDGAFQWSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@H]1C ZINC000739402172 581547120 /nfs/dbraw/zinc/54/71/20/581547120.db2.gz CTZFYHYDYBIFNJ-NWDGAFQWSA-N 0 2 296.371 0.679 20 30 CCEDLN Cc1nnc(NN=Cc2cccc3[nH+]ccn32)[n-]c1=O ZINC000771088338 581791167 /nfs/dbraw/zinc/79/11/67/581791167.db2.gz KSFXHQYWTAFTOV-UHFFFAOYSA-N 0 2 269.268 0.979 20 30 CCEDLN C#CCSCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000742699506 581793002 /nfs/dbraw/zinc/79/30/02/581793002.db2.gz ZHVGNFFKRPTVBV-SSDOTTSWSA-N 0 2 271.367 0.025 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738602205 581940228 /nfs/dbraw/zinc/94/02/28/581940228.db2.gz MQBLGQSNRGSWJN-GRYCIOLGSA-N 0 2 296.371 0.820 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738602205 581940232 /nfs/dbraw/zinc/94/02/32/581940232.db2.gz MQBLGQSNRGSWJN-GRYCIOLGSA-N 0 2 296.371 0.820 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1ccnc(-n2cc[nH+]c2)c1 ZINC000773979048 581951165 /nfs/dbraw/zinc/95/11/65/581951165.db2.gz FOWDTTYWAZNXNY-GFCCVEGCSA-N 0 2 295.302 0.868 20 30 CCEDLN CN(CC(=O)[O-])C(=O)CC[N@H+](CC#N)C1CCCC1 ZINC000737402082 581953069 /nfs/dbraw/zinc/95/30/69/581953069.db2.gz AVENILDDUHFHJZ-UHFFFAOYSA-N 0 2 267.329 0.688 20 30 CCEDLN CN(CC(=O)[O-])C(=O)CC[N@@H+](CC#N)C1CCCC1 ZINC000737402082 581953072 /nfs/dbraw/zinc/95/30/72/581953072.db2.gz AVENILDDUHFHJZ-UHFFFAOYSA-N 0 2 267.329 0.688 20 30 CCEDLN CN1CC[C@@H]([NH2+][C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737514041 581970179 /nfs/dbraw/zinc/97/01/79/581970179.db2.gz DBRCCEAHWSGACO-NEPJUHHUSA-N 0 2 273.292 0.504 20 30 CCEDLN N#CCn1cc(NS(=O)(=O)c2cncc(F)c2)cn1 ZINC000749158703 581998010 /nfs/dbraw/zinc/99/80/10/581998010.db2.gz XMZXOMMIVQEUQB-UHFFFAOYSA-N 0 2 281.272 0.742 20 30 CCEDLN Cc1[nH]nc(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)c1O ZINC000749245986 582000544 /nfs/dbraw/zinc/00/05/44/582000544.db2.gz DJULRDVIASYZSN-JTQLQIEISA-N 0 2 275.312 0.236 20 30 CCEDLN N#Cc1cccc(CC(=O)OCc2n[nH]c(=O)[nH]2)c1 ZINC000774968187 582006580 /nfs/dbraw/zinc/00/65/80/582006580.db2.gz SLUOXMQBHQRMEF-UHFFFAOYSA-N 0 2 258.237 0.668 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCc2n[nH]cc2C1 ZINC000764044298 582028713 /nfs/dbraw/zinc/02/87/13/582028713.db2.gz OPZUVBWFSIMIHH-MWLCHTKSSA-N 0 2 297.318 0.840 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000817772227 597472756 /nfs/dbraw/zinc/47/27/56/597472756.db2.gz MOVMAKQYDJDCQX-UFBFGSQYSA-N 0 2 253.302 0.200 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000817772227 597472759 /nfs/dbraw/zinc/47/27/59/597472759.db2.gz MOVMAKQYDJDCQX-UFBFGSQYSA-N 0 2 253.302 0.200 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCc1ccn2cc[nH+]c2c1 ZINC000819847034 597656585 /nfs/dbraw/zinc/65/65/85/597656585.db2.gz JLINVDKTSXMNRD-AWEZNQCLSA-N 0 2 286.291 0.955 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)c1cccc2[nH+]ccn21 ZINC000833065546 604433826 /nfs/dbraw/zinc/43/38/26/604433826.db2.gz CSAFDYTUCSBOEX-UHFFFAOYSA-N 0 2 258.237 0.385 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)[C@@]2(F)CCN(C(=O)[O-])C2)CC1 ZINC000823444591 613010113 /nfs/dbraw/zinc/01/01/13/613010113.db2.gz NGYKTDLUINUILR-CQSZACIVSA-N 0 2 297.330 0.246 20 30 CCEDLN C#CCN(C(=O)C[C@@H]1SC(=N)NC1=O)C1CSC1 ZINC000912369465 613066199 /nfs/dbraw/zinc/06/61/99/613066199.db2.gz KERUIUPTLNYXRP-QMMMGPOBSA-N 0 2 283.378 0.120 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910047974 613069121 /nfs/dbraw/zinc/06/91/21/613069121.db2.gz BDLPAZMXWUYBHP-KOLCDFICSA-N 0 2 261.281 0.038 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CC[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000833369141 613292974 /nfs/dbraw/zinc/29/29/74/613292974.db2.gz HCYQFGAPAQYBTR-CHWSQXEVSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000833369141 613292976 /nfs/dbraw/zinc/29/29/76/613292976.db2.gz HCYQFGAPAQYBTR-CHWSQXEVSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C)CC1 ZINC000901064363 613450874 /nfs/dbraw/zinc/45/08/74/613450874.db2.gz NXGKPXHARZLXHW-MRVPVSSYSA-N 0 2 260.359 0.524 20 30 CCEDLN CC#CC[N@@H+]1C[C@H](NC(=O)[C@H]2CCC[NH+]2C)C(C)(C)C1 ZINC000972860109 613622393 /nfs/dbraw/zinc/62/23/93/613622393.db2.gz OBMCGGLPBWLTEA-KGLIPLIRSA-N 0 2 277.412 0.931 20 30 CCEDLN CN(CCCn1cc[nH+]c1)C(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC000820597547 616076555 /nfs/dbraw/zinc/07/65/55/616076555.db2.gz WSZHKABURFRWQN-CYBMUJFWSA-N 0 2 278.312 0.736 20 30 CCEDLN COCCCOCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000850898777 616918894 /nfs/dbraw/zinc/91/88/94/616918894.db2.gz KRVIICYTNRNLLN-NSHDSACASA-N 0 2 293.323 0.755 20 30 CCEDLN CO[C@H](CS(=O)(=O)Nc1c(C#N)c(C)nn1C)C1CC1 ZINC000903173587 617093185 /nfs/dbraw/zinc/09/31/85/617093185.db2.gz QSFAVRRUBGZJCT-LLVKDONJSA-N 0 2 298.368 0.767 20 30 CCEDLN C=CC[NH+]1CC[C@]2(NC(=O)[C@H]3C[N@@H+](C)CCO3)CCC[C@@H]12 ZINC000990120914 633448720 /nfs/dbraw/zinc/44/87/20/633448720.db2.gz KXOTZLFQKCSEON-IIAWOOMASA-N 0 2 293.411 0.616 20 30 CCEDLN CCC[C@H](C#N)NS(=O)(=O)N=[S@](C)(=O)CC ZINC000906061403 634954788 /nfs/dbraw/zinc/95/47/88/634954788.db2.gz RGHXZRMXPVNDBS-ANRSDYALSA-N 0 2 267.376 0.631 20 30 CCEDLN NC(=O)[C@H]1C[C@@H](/N=C\c2cc([N+](=O)[O-])ccc2O)C1 ZINC000844272165 643194218 /nfs/dbraw/zinc/19/42/18/643194218.db2.gz VUVULYPRMDELEH-MPMRYDHASA-N 0 2 263.253 0.983 20 30 CCEDLN Cc1ccnn1CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000860612626 644815779 /nfs/dbraw/zinc/81/57/79/644815779.db2.gz DQOCUIUGKGWWES-JTQLQIEISA-N 0 2 271.280 0.517 20 30 CCEDLN Cc1ccnn1CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000860612627 644816023 /nfs/dbraw/zinc/81/60/23/644816023.db2.gz DQOCUIUGKGWWES-SNVBAGLBSA-N 0 2 271.280 0.517 20 30 CCEDLN COCC#CC[NH+]1CC[C@@H]1CN(C)C(=O)[C@@H]1CCC[N@H+]1C ZINC001231253972 805761939 /nfs/dbraw/zinc/76/19/39/805761939.db2.gz DDJVOFBRTFORIY-CABCVRRESA-N 0 2 293.411 0.263 20 30 CCEDLN COCC#CC[NH+]1CC[C@@H]1CN(C)C(=O)[C@H]1CCC[N@H+]1C ZINC001231253979 805762535 /nfs/dbraw/zinc/76/25/35/805762535.db2.gz DDJVOFBRTFORIY-HUUCEWRRSA-N 0 2 293.411 0.263 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C1CCOCC1 ZINC001122714719 799288813 /nfs/dbraw/zinc/28/88/13/799288813.db2.gz NZBXOMRVNNMICT-SNVBAGLBSA-N 0 2 261.281 0.738 20 30 CCEDLN C#Cc1cccc(CNC(=O)C[C@H]2SC(=N)NC2=O)c1 ZINC001142211389 800098942 /nfs/dbraw/zinc/09/89/42/800098942.db2.gz SVLOWNPXTHTDSK-LLVKDONJSA-N 0 2 287.344 0.841 20 30 CCEDLN N#Cc1cnc(Nc2c(O)[nH]c(=O)[nH]c2=S)c(Cl)c1 ZINC001160847092 802027384 /nfs/dbraw/zinc/02/73/84/802027384.db2.gz ACAHVLPVJQXBBS-ZCFIWIBFSA-N 0 2 295.711 0.554 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)CCC(F)(F)F)CCC1=O ZINC001259869932 808789172 /nfs/dbraw/zinc/78/91/72/808789172.db2.gz HQJDZNDFZCGGAX-ZETCQYMHSA-N 0 2 284.259 0.683 20 30 CCEDLN Cn1ncc(NS(=O)(=O)CCC(F)(F)F)c1C#N ZINC001259867019 808789522 /nfs/dbraw/zinc/78/95/22/808789522.db2.gz CYSLTVCFARBZGO-UHFFFAOYSA-N 0 2 282.247 0.986 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)C(F)(F)F)CCC1=O ZINC001252326887 807808133 /nfs/dbraw/zinc/80/81/33/807808133.db2.gz PDGANOOELAKAGP-YFKPBYRVSA-N 0 2 256.205 0.251 20 30 CCEDLN C=CCC[C@@H](C)[NH+]1CC(O)(CNC(=O)[C@H]2CCC[N@H+]2C)C1 ZINC001278848324 808329615 /nfs/dbraw/zinc/32/96/15/808329615.db2.gz FYLKHZMKKMLMRN-ZIAGYGMSSA-N 0 2 295.427 0.598 20 30 CCEDLN C[C@H]1CCC[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001262678146 809391895 /nfs/dbraw/zinc/39/18/95/809391895.db2.gz QATNWMQXBLZMNS-DTWKUNHWSA-N 0 2 262.313 0.936 20 30 CCEDLN CC[C@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001262678722 809392083 /nfs/dbraw/zinc/39/20/83/809392083.db2.gz LCCYWXWMAUXECU-VIFPVBQESA-N 0 2 262.313 0.572 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H]1CC[NH+]1CC1CC1 ZINC001038369941 811839421 /nfs/dbraw/zinc/83/94/21/811839421.db2.gz YBHZSUJWJGYNEK-GJZGRUSLSA-N 0 2 275.396 0.685 20 30 CCEDLN C=C(C)C[NH+]1CC(NC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001030222607 815906649 /nfs/dbraw/zinc/90/66/49/815906649.db2.gz QWXAGXNPYLIIRD-UHFFFAOYSA-N 0 2 250.302 0.414 20 30 CCEDLN C#CC[N@H+]1CC[C@@H]2CN(C(=O)c3n[nH]c(C)c3[O-])[C@@H]2C1 ZINC001084284604 821260857 /nfs/dbraw/zinc/26/08/57/821260857.db2.gz IHYBBURLHKSWOC-GHMZBOCLSA-N 0 2 274.324 0.203 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H]2CN(C(=O)c3n[nH]c(C)c3[O-])[C@@H]2C1 ZINC001084284604 821260863 /nfs/dbraw/zinc/26/08/63/821260863.db2.gz IHYBBURLHKSWOC-GHMZBOCLSA-N 0 2 274.324 0.203 20 30 CCEDLN C=CC[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@H]1CCC[NH+]1C)C2 ZINC001095240881 842123800 /nfs/dbraw/zinc/12/38/00/842123800.db2.gz IEKYLMWWOWICIQ-ZOBORPQBSA-N 0 2 263.385 0.988 20 30 CCEDLN N#CCS(=O)(=O)Nc1ccncc1C(F)(F)F ZINC001192929041 845938120 /nfs/dbraw/zinc/93/81/20/845938120.db2.gz NCJBNVLGQGCGCD-UHFFFAOYSA-N 0 2 265.216 0.788 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cccc2c1N(C)C(=O)NC2 ZINC001193157816 846008146 /nfs/dbraw/zinc/00/81/46/846008146.db2.gz IOCQRKGFVXDWRX-MRVPVSSYSA-N 0 2 294.336 1.000 20 30 CCEDLN N#Cc1cccc(C(=O)Nc2nccnc2C(N)=O)c1O ZINC001193642425 846134982 /nfs/dbraw/zinc/13/49/82/846134982.db2.gz FLNSCIIBQXKSKI-UHFFFAOYSA-N 0 2 283.247 0.405 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(C)nc1 ZINC001198334968 847090652 /nfs/dbraw/zinc/09/06/52/847090652.db2.gz YJHANCYVWOGSHR-SNVBAGLBSA-N 0 2 283.309 0.124 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)[C@H](F)C(F)(F)F)CCCO1 ZINC001200556048 847652259 /nfs/dbraw/zinc/65/22/59/847652259.db2.gz VZVUMYZGNCHCPC-IUCAKERBSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCNC[C@H]1CN(C(=O)C(F)C(F)(F)F)CCCO1 ZINC001200556048 847652253 /nfs/dbraw/zinc/65/22/53/847652253.db2.gz VZVUMYZGNCHCPC-IUCAKERBSA-N 0 2 297.252 0.617 20 30 CCEDLN C=CC[C@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(=O)OCC ZINC001116567020 855788932 /nfs/dbraw/zinc/78/89/32/855788932.db2.gz ARJWHPJRYLKYQE-JGVFFNPUSA-N 0 2 299.352 0.167 20 30 CCEDLN C[C@]1(NC(=O)C(F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616148 912941918 /nfs/dbraw/zinc/94/19/18/912941918.db2.gz SPWLTUXRLSXDKN-APPZFPTMSA-N 0 2 267.226 0.991 20 30 CCEDLN C[C@]1(NC(=O)[C@@H](F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616148 912941935 /nfs/dbraw/zinc/94/19/35/912941935.db2.gz SPWLTUXRLSXDKN-APPZFPTMSA-N 0 2 267.226 0.991 20 30 CCEDLN C=CCO[C@@H]1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC001325271230 913312559 /nfs/dbraw/zinc/31/25/59/913312559.db2.gz MOPYVSCNXMKNRG-BDAKNGLRSA-N 0 2 283.353 0.346 20 30 CCEDLN C=CC[N@@H+]1CCC[C@@](CO)(NC(=O)[C@H]2CCC[NH+]2C)C1 ZINC001325822204 913592792 /nfs/dbraw/zinc/59/27/92/913592792.db2.gz XTXFFSQEUOPHAH-UKRRQHHQSA-N 0 2 281.400 0.210 20 30 CCEDLN CC[C@@H]1C[C@@H](C)CN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001515539790 896073323 /nfs/dbraw/zinc/07/33/23/896073323.db2.gz ZEZURKRPFPJWEI-RKDXNWHRSA-N 0 2 262.313 0.570 20 30 CCEDLN CC[C@H](C)[C@@](C)(O)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001364532079 898160737 /nfs/dbraw/zinc/16/07/37/898160737.db2.gz JOBVMLNEPNMJTN-SDBXPKJASA-N 0 2 280.328 0.154 20 30 CCEDLN C#CC[N@@H+](C)C[C@@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001494125365 898687358 /nfs/dbraw/zinc/68/73/58/898687358.db2.gz OCXKORKJYKVDLH-NSHDSACASA-N 0 2 276.340 0.451 20 30 CCEDLN C#CC[N@H+](C)C[C@@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001494125365 898687374 /nfs/dbraw/zinc/68/73/74/898687374.db2.gz OCXKORKJYKVDLH-NSHDSACASA-N 0 2 276.340 0.451 20 30 CCEDLN CC(C)OCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337760320 921290684 /nfs/dbraw/zinc/29/06/84/921290684.db2.gz RXMLCSMUGNHWEY-UHFFFAOYSA-N 0 2 266.301 0.172 20 30 CCEDLN C=CC[C@@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336694608 920932679 /nfs/dbraw/zinc/93/26/79/920932679.db2.gz ZPTRZECLTXADMG-SNVBAGLBSA-N 0 2 274.324 0.738 20 30 CCEDLN C=CCCC[C@@H]([NH3+])C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC001340838257 922233366 /nfs/dbraw/zinc/23/33/66/922233366.db2.gz HYBNHRPEKQTDAE-QWHCGFSZSA-N 0 2 269.389 0.507 20 30 CCEDLN Cc1cnc(CCNc2[nH]c(=O)n(C)c(=O)c2C#N)c(C)c1 ZINC001421169503 924188019 /nfs/dbraw/zinc/18/80/19/924188019.db2.gz UKKDIYIIWGISTR-UHFFFAOYSA-N 0 2 299.334 0.612 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cc(F)ccc2F)c(C#N)c1=O ZINC001413878746 926750100 /nfs/dbraw/zinc/75/01/00/926750100.db2.gz JRBWERJLXBCIKX-UHFFFAOYSA-N 0 2 292.245 0.836 20 30 CCEDLN COC(=O)c1cccc(Cn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001413931236 926931903 /nfs/dbraw/zinc/93/19/03/926931903.db2.gz PLQXZSCOMVVRPA-UHFFFAOYSA-N 0 2 285.259 0.243 20 30 CCEDLN N#Cc1c(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])nc2n1CCS2 ZINC001359974503 926941864 /nfs/dbraw/zinc/94/18/64/926941864.db2.gz FQRVILJQKQXIOM-PHDIDXHHSA-N 0 2 279.281 0.464 20 30 CCEDLN Cc1[nH]c(C#N)cc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001363148406 928922074 /nfs/dbraw/zinc/92/20/74/928922074.db2.gz ACUDEWGTKSONQL-UHFFFAOYSA-N 0 2 273.252 0.326 20 30 CCEDLN C#C[C@H]([NH2+]CCS(=O)(=O)CC(=O)[O-])c1ccc(F)cc1 ZINC001602673513 971240462 /nfs/dbraw/zinc/24/04/62/971240462.db2.gz VVECCIGEPTWSRU-LBPRGKRZSA-N 0 2 299.323 0.589 20 30 CCEDLN C=C(C)CNC(=O)c1[nH]c(=O)c(-c2nn[nH]n2)cc1C ZINC001573294123 946977578 /nfs/dbraw/zinc/97/75/78/946977578.db2.gz UWNFZMZZVXOQJV-UHFFFAOYSA-N 0 2 274.284 0.582 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001589730100 950489879 /nfs/dbraw/zinc/48/98/79/950489879.db2.gz NEDVSHOGAVYVDX-SNVBAGLBSA-N 0 2 267.329 0.686 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001589730100 950489890 /nfs/dbraw/zinc/48/98/90/950489890.db2.gz NEDVSHOGAVYVDX-SNVBAGLBSA-N 0 2 267.329 0.686 20 30 CCEDLN C#CC[NH+]1CCN(c2nc(C)cc(C(=O)[O-])n2)CC1 ZINC000383791895 971894790 /nfs/dbraw/zinc/89/47/90/971894790.db2.gz ZZVPDMGAHSQEQH-UHFFFAOYSA-N 0 2 260.297 0.238 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)OCc1cc[nH+]c(N)c1 ZINC001588543251 958978532 /nfs/dbraw/zinc/97/85/32/958978532.db2.gz JMZJGASFJSKKDF-GFCCVEGCSA-N 0 2 263.253 0.712 20 30 CCEDLN N#Cc1ccc(C[NH2+]Cc2cc(C(=O)[O-])no2)nc1 ZINC001570980648 963089419 /nfs/dbraw/zinc/08/94/19/963089419.db2.gz YTZKKEHFJLFKNT-UHFFFAOYSA-N 0 2 258.237 0.929 20 30 CCEDLN N#CC1(C[NH2+]Cc2cc(C(=O)[O-])no2)CCOCC1 ZINC001570984953 963116681 /nfs/dbraw/zinc/11/66/81/963116681.db2.gz PBNMUKFVBCQRBE-UHFFFAOYSA-N 0 2 265.269 0.783 20 30 CCEDLN C#CC[N@H+]1CCCN(C(=O)c2cc(C(=O)[O-])co2)CC1 ZINC001588476428 983511454 /nfs/dbraw/zinc/51/14/54/983511454.db2.gz BZGQHIKIQYWBLH-UHFFFAOYSA-N 0 2 276.292 0.759 20 30 CCEDLN C#CC[N@@H+]1CCCN(C(=O)c2cc(C(=O)[O-])co2)CC1 ZINC001588476428 983511457 /nfs/dbraw/zinc/51/14/57/983511457.db2.gz BZGQHIKIQYWBLH-UHFFFAOYSA-N 0 2 276.292 0.759 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001588537786 983602129 /nfs/dbraw/zinc/60/21/29/983602129.db2.gz YDSHIAOREWOIBQ-VHSXEESVSA-N 0 2 251.286 0.980 20 30 CCEDLN CC[N@H+](CC(=O)[O-])CC(=O)NCc1ccc(C#N)cc1 ZINC001596222251 983613449 /nfs/dbraw/zinc/61/34/49/983613449.db2.gz KTJZNNKTCNRKPC-UHFFFAOYSA-N 0 2 275.308 0.581 20 30 CCEDLN CC[N@@H+](CC(=O)[O-])CC(=O)NCc1ccc(C#N)cc1 ZINC001596222251 983613452 /nfs/dbraw/zinc/61/34/52/983613452.db2.gz KTJZNNKTCNRKPC-UHFFFAOYSA-N 0 2 275.308 0.581 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)[O-] ZINC001588563364 983645156 /nfs/dbraw/zinc/64/51/56/983645156.db2.gz RUYDCSKHDAAHDS-WCQYABFASA-N 0 2 284.356 0.321 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CCC[C@H](O)[C@@H]1C(=O)[O-] ZINC001588563364 983645157 /nfs/dbraw/zinc/64/51/57/983645157.db2.gz RUYDCSKHDAAHDS-WCQYABFASA-N 0 2 284.356 0.321 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N(C)[C@@H](C)C[NH+]1CCOCC1 ZINC001588606610 983697631 /nfs/dbraw/zinc/69/76/31/983697631.db2.gz AXHSACHZYUFMKY-LBPRGKRZSA-N 0 2 284.356 0.587 20 30 CCEDLN C=C1C[NH+](C[C@@H](O)COc2ccc(C(=O)[O-])cc2)C1 ZINC001588650441 983771937 /nfs/dbraw/zinc/77/19/37/983771937.db2.gz AJBMMZDJZRRJMS-GFCCVEGCSA-N 0 2 263.293 0.996 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC(=O)N(C)C)C1 ZINC001588664136 983798783 /nfs/dbraw/zinc/79/87/83/983798783.db2.gz SYFIGWIAESPUMN-ZJUUUORDSA-N 0 2 256.302 0.788 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H](OC(=O)N(C)C)C1 ZINC001588664136 983798784 /nfs/dbraw/zinc/79/87/84/983798784.db2.gz SYFIGWIAESPUMN-ZJUUUORDSA-N 0 2 256.302 0.788 20 30 CCEDLN C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC001589388809 986498245 /nfs/dbraw/zinc/49/82/45/986498245.db2.gz RDRIAGZXUOTMSA-ZANVPECISA-N 0 2 283.303 0.436 20 30 CCEDLN C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC001589388809 986498249 /nfs/dbraw/zinc/49/82/49/986498249.db2.gz RDRIAGZXUOTMSA-ZANVPECISA-N 0 2 283.303 0.436 20 30 CCEDLN C[C@@](O)(C[N@@H+]1CCC[C@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390463 995122514 /nfs/dbraw/zinc/12/25/14/995122514.db2.gz LYNKPVLVJDWTMM-HUUCEWRRSA-N 0 2 289.335 0.774 20 30 CCEDLN C[C@@](O)(C[N@H+]1CCC[C@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390463 995122517 /nfs/dbraw/zinc/12/25/17/995122517.db2.gz LYNKPVLVJDWTMM-HUUCEWRRSA-N 0 2 289.335 0.774 20 30 CCEDLN COc1nc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)co1 ZINC000600823165 362070784 /nfs/dbraw/zinc/07/07/84/362070784.db2.gz AEZMSIVBMNQSMH-UHFFFAOYSA-N 0 2 273.252 0.830 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@]23C[C@H]2COC3(C)C)c1C#N ZINC000601679001 362353072 /nfs/dbraw/zinc/35/30/72/362353072.db2.gz IQZOQSMYEDBSHL-SDBXPKJASA-N 0 2 260.297 0.765 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCN2C2CCCC2)c1C#N ZINC000602189216 362549004 /nfs/dbraw/zinc/54/90/04/362549004.db2.gz NCDMJCFXPDDCCE-GFCCVEGCSA-N 0 2 273.340 0.967 20 30 CCEDLN N#Cc1cc(NCc2n[nH]c(=O)[nH]2)cc(N)c1[N+](=O)[O-] ZINC000342506225 137098131 /nfs/dbraw/zinc/09/81/31/137098131.db2.gz HQNMFPVZNPUPCB-UHFFFAOYSA-N 0 2 275.228 0.484 20 30 CCEDLN C[C@@H](NC(=O)CS(=O)(=O)N(C)C)c1ccc(C#N)cc1 ZINC000344743626 137210943 /nfs/dbraw/zinc/21/09/43/137210943.db2.gz GASLYAHXLQQJPH-SNVBAGLBSA-N 0 2 295.364 0.627 20 30 CCEDLN COCCCOCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000344813980 137214581 /nfs/dbraw/zinc/21/45/81/137214581.db2.gz RJYBINXNAGHVNZ-UHFFFAOYSA-N 0 2 263.257 0.145 20 30 CCEDLN CCOCCOCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000344659855 137206528 /nfs/dbraw/zinc/20/65/28/137206528.db2.gz NBRJQPDBQDIMCL-UHFFFAOYSA-N 0 2 263.257 0.145 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc2c(c1)NC(=O)CS2 ZINC000050208458 348470044 /nfs/dbraw/zinc/47/00/44/348470044.db2.gz XDCHSHIIMJSCLV-UHFFFAOYSA-N 0 2 290.304 0.521 20 30 CCEDLN CC(C)(C)OC(=O)NCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000067573003 348777857 /nfs/dbraw/zinc/77/78/57/348777857.db2.gz SGWLHRJLINEUKK-UHFFFAOYSA-N 0 2 290.283 0.616 20 30 CCEDLN COC(=O)[C@@H]1CC[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000287746897 353665384 /nfs/dbraw/zinc/66/53/84/353665384.db2.gz WUUBWPICMBKVDO-RNFRBKRXSA-N 0 2 273.252 0.291 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2cccc(C#N)c2)nn1C ZINC000427654195 235374468 /nfs/dbraw/zinc/37/44/68/235374468.db2.gz MLNXPTTXACXUTG-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCc3[nH]nnc3C2)cc1O ZINC000346043100 355865097 /nfs/dbraw/zinc/86/50/97/355865097.db2.gz WAMBUWMZTWZQGQ-UHFFFAOYSA-N 0 2 269.264 0.580 20 30 CCEDLN C[C@H](Oc1cccnc1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000352610933 356030769 /nfs/dbraw/zinc/03/07/69/356030769.db2.gz ZHNJKFYSFHIXLN-QMMMGPOBSA-N 0 2 282.263 0.954 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3[nH]cnc3c2)c1C#N ZINC000588714718 359332841 /nfs/dbraw/zinc/33/28/41/359332841.db2.gz UMEFQZUSPLYNPP-UHFFFAOYSA-N 0 2 267.252 0.535 20 30 CCEDLN CCn1ccc(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000593893919 360197044 /nfs/dbraw/zinc/19/70/44/360197044.db2.gz OSJFVPYXHLYUEI-UHFFFAOYSA-N 0 2 269.268 0.551 20 30 CCEDLN C=C[C@](C)(O)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000614518676 364646589 /nfs/dbraw/zinc/64/65/89/364646589.db2.gz KELMNCDYJLQCPE-UFBFGSQYSA-N 0 2 266.301 0.153 20 30 CCEDLN C#C[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)C(C)(C)C ZINC000288002860 388857621 /nfs/dbraw/zinc/85/76/21/388857621.db2.gz AYQSUTKBBBCBAY-SSDOTTSWSA-N 0 2 268.342 0.354 20 30 CCEDLN O=C1CCC(=O)N1CC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000113771317 389130216 /nfs/dbraw/zinc/13/02/16/389130216.db2.gz TUWRIGLZJMVYHM-RIYZIHGNSA-N 0 2 291.263 0.868 20 30 CCEDLN O=C(N=c1cn[n-]s1)N1CCn2c[nH+]cc2C1 ZINC000329726014 389192974 /nfs/dbraw/zinc/19/29/74/389192974.db2.gz CBHOCOCVRKKFJS-UHFFFAOYSA-N 0 2 250.287 0.796 20 30 CCEDLN N#CCCN(CC1CC1)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000361904870 389225878 /nfs/dbraw/zinc/22/58/78/389225878.db2.gz GFZKXDIMJKBRQP-UHFFFAOYSA-N 0 2 281.341 0.755 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)c1C#N ZINC000365694356 389285388 /nfs/dbraw/zinc/28/53/88/389285388.db2.gz AVVKHJIHQDDICN-ATZCPNFKSA-N 0 2 260.297 0.765 20 30 CCEDLN CN(C[C@H]1CCOC1)C([O-])=[NH+]c1cccn(C)c1=O ZINC000331206903 389300790 /nfs/dbraw/zinc/30/07/90/389300790.db2.gz YNQAIOHVMQUINQ-SNVBAGLBSA-N 0 2 265.313 0.899 20 30 CCEDLN C=CCn1c(SCc2nc(CCOC)no2)n[n-]c1=[NH2+] ZINC000349010935 389401003 /nfs/dbraw/zinc/40/10/03/389401003.db2.gz UKBYPWUUSFPNKG-UHFFFAOYSA-N 0 2 296.356 0.741 20 30 CCEDLN Cc1nc(=NC(=O)NCc2ccc(C#N)s2)[nH]n1C ZINC000421115449 389353653 /nfs/dbraw/zinc/35/36/53/389353653.db2.gz QHZVAYMFRQDOQS-UHFFFAOYSA-N 0 2 276.325 0.800 20 30 CCEDLN CN(CC(C)(C)C#N)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000353295227 389849217 /nfs/dbraw/zinc/84/92/17/389849217.db2.gz LSYKNJKUWCJSIN-UHFFFAOYSA-N 0 2 269.330 0.611 20 30 CCEDLN CCc1ncncc1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000567419427 390698476 /nfs/dbraw/zinc/69/84/76/390698476.db2.gz JPCQARCITWRAOH-UHFFFAOYSA-N 0 2 256.269 0.616 20 30 CCEDLN CO[C@@H](C(=O)N=c1[nH][nH]c(C)c1C#N)c1cnn(C)c1 ZINC000357236192 144071720 /nfs/dbraw/zinc/07/17/20/144071720.db2.gz YIYDIWKYUHBZBT-SNVBAGLBSA-N 0 2 274.284 0.071 20 30 CCEDLN O=C(NCC#CCO)c1cc(O)ccc1[N+](=O)[O-] ZINC000352164830 228190788 /nfs/dbraw/zinc/19/07/88/228190788.db2.gz XVIDPCINQGSNFX-UHFFFAOYSA-N 0 2 250.210 0.026 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187015167 260025911 /nfs/dbraw/zinc/02/59/11/260025911.db2.gz CJKAQMKDMTUUEA-ZETCQYMHSA-N 0 2 269.330 0.611 20 30 CCEDLN C[C@H](CC#N)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277505083 263041556 /nfs/dbraw/zinc/04/15/56/263041556.db2.gz MZVYQGNNJNLIDZ-ZCFIWIBFSA-N 0 2 265.235 0.862 20 30 CCEDLN C[C@H]1COCC[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000444722884 278460553 /nfs/dbraw/zinc/46/05/53/278460553.db2.gz SZJNGQBISDZHKV-JGVFFNPUSA-N 0 2 259.269 0.764 20 30 CCEDLN C[C@@H]1CN(S(=O)(=O)Nc2nn(C)cc2C#N)[C@@H](C)CO1 ZINC000340947235 297059683 /nfs/dbraw/zinc/05/96/83/297059683.db2.gz GMSYILWJGDUNHP-DTWKUNHWSA-N 0 2 299.356 0.058 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2cccc(CC#N)c2)c1O ZINC000414365272 328155584 /nfs/dbraw/zinc/15/55/84/328155584.db2.gz OEVRULMHYHQAQK-LLVKDONJSA-N 0 2 287.275 0.741 20 30 CCEDLN N#C[C@H]1CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CCO1 ZINC000217315965 327158695 /nfs/dbraw/zinc/15/86/95/327158695.db2.gz SBAIQBJUPHUSOJ-VIFPVBQESA-N 0 2 277.236 0.665 20 30 CCEDLN CC#CCS(=O)(=O)[N-]C(=O)/C=C/c1[nH+]ccn1CC ZINC000493350407 332436515 /nfs/dbraw/zinc/43/65/15/332436515.db2.gz IZULVEDRMDCPIN-VOTSOKGWSA-N 0 2 281.337 0.386 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)N2CCO[C@@H](C#N)C2)[nH]1 ZINC000541507134 333777576 /nfs/dbraw/zinc/77/75/76/333777576.db2.gz OOWNLHORVYOKKG-VIFPVBQESA-N 0 2 278.316 0.211 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cccc(C(N)=O)n1 ZINC000565973576 334613403 /nfs/dbraw/zinc/61/34/03/334613403.db2.gz RKFZPRSCPYPFBO-UHFFFAOYSA-N 0 2 296.290 0.327 20 30 CCEDLN C=C(C)CN(C)C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000344514605 526473836 /nfs/dbraw/zinc/47/38/36/526473836.db2.gz OVPBTRISYZRLAO-UHFFFAOYSA-N 0 2 279.344 0.428 20 30 CCEDLN C=CCCCNC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000344557266 527216024 /nfs/dbraw/zinc/21/60/24/527216024.db2.gz MYBUXEWAUFVSDE-UHFFFAOYSA-N 0 2 274.324 0.956 20 30 CCEDLN N#Cc1nc(NC(=O)c2cc3n[nH]nc3cc2F)[nH]c1C#N ZINC000781904193 581279683 /nfs/dbraw/zinc/27/96/83/581279683.db2.gz PAGNPYWHMDNGQF-UHFFFAOYSA-N 0 2 296.225 0.816 20 30 CCEDLN COC(=O)c1occc1C=NNc1nnc(C)c(=O)[nH]1 ZINC000794752961 581387212 /nfs/dbraw/zinc/38/72/12/581387212.db2.gz YSLMDDWDNXNTLT-UHFFFAOYSA-N 0 2 277.240 0.711 20 30 CCEDLN CON=Cc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000754355038 581587622 /nfs/dbraw/zinc/58/76/22/581587622.db2.gz MIPURGWIZLTPSG-UHFFFAOYSA-N 0 2 275.268 0.421 20 30 CCEDLN C#Cc1ccc(C(=O)NN2C(=O)N[C@](C)(CC)C2=O)nc1 ZINC000769811695 581708828 /nfs/dbraw/zinc/70/88/28/581708828.db2.gz CSHKBZWJLIXCON-CQSZACIVSA-N 0 2 286.291 0.428 20 30 CCEDLN CCC(=NNc1nnc(C)c(=O)[nH]1)c1ccn(C)n1 ZINC000758081470 581721069 /nfs/dbraw/zinc/72/10/69/581721069.db2.gz UXJRCIXLTXKVAK-UHFFFAOYSA-N 0 2 261.289 0.845 20 30 CCEDLN N#Cc1ccc(C(=O)Nc2nc(C3=S=CC=C3)n[nH]2)nc1 ZINC000730832309 581739755 /nfs/dbraw/zinc/73/97/55/581739755.db2.gz AMVHPLMMAWINDN-UHFFFAOYSA-N 0 2 296.315 0.949 20 30 CCEDLN N#Cc1ccc(C(=O)Nc2n[nH]c(C3=S=CC=C3)n2)nc1 ZINC000730832309 581739760 /nfs/dbraw/zinc/73/97/60/581739760.db2.gz AMVHPLMMAWINDN-UHFFFAOYSA-N 0 2 296.315 0.949 20 30 CCEDLN COC(=O)NCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770862462 581775563 /nfs/dbraw/zinc/77/55/63/581775563.db2.gz NBRYEOUDYXPFSW-MRVPVSSYSA-N 0 2 278.268 0.058 20 30 CCEDLN COC[C@@H](C)CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770871202 581775723 /nfs/dbraw/zinc/77/57/23/581775723.db2.gz INMFLONHTOGEGT-VHSXEESVSA-N 0 2 263.297 0.984 20 30 CCEDLN COCCOCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770872094 581775733 /nfs/dbraw/zinc/77/57/33/581775733.db2.gz RIYAAKAPTVVXTI-SNVBAGLBSA-N 0 2 279.296 0.365 20 30 CCEDLN C[C@@H](CC#N)N(C)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742638991 581789192 /nfs/dbraw/zinc/78/91/92/581789192.db2.gz PHEGRMUMBLIXLH-NKWVEPMBSA-N 0 2 254.315 0.303 20 30 CCEDLN Cc1n[nH]cc1S(=O)(=O)Nc1cnn(CC#N)c1 ZINC000732045240 581799357 /nfs/dbraw/zinc/79/93/57/581799357.db2.gz FTKGLBDTPYLTHQ-UHFFFAOYSA-N 0 2 266.286 0.239 20 30 CCEDLN C#CCOCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000756581535 581933146 /nfs/dbraw/zinc/93/31/46/581933146.db2.gz VCWOGOAJJCUZNH-SNVBAGLBSA-N 0 2 259.265 0.352 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738602211 581940312 /nfs/dbraw/zinc/94/03/12/581940312.db2.gz MQBLGQSNRGSWJN-TUAOUCFPSA-N 0 2 296.371 0.820 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738602211 581940315 /nfs/dbraw/zinc/94/03/15/581940315.db2.gz MQBLGQSNRGSWJN-TUAOUCFPSA-N 0 2 296.371 0.820 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000774249237 581966883 /nfs/dbraw/zinc/96/68/83/581966883.db2.gz IRYUNVWLBRZXPU-UHFFFAOYSA-N 0 2 292.320 0.513 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000037598130 601463784 /nfs/dbraw/zinc/46/37/84/601463784.db2.gz POGYQRWYUKNCIR-UHFFFAOYSA-N 0 2 252.314 0.736 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000037598130 601463785 /nfs/dbraw/zinc/46/37/85/601463785.db2.gz POGYQRWYUKNCIR-UHFFFAOYSA-N 0 2 252.314 0.736 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000054070505 597472467 /nfs/dbraw/zinc/47/24/67/597472467.db2.gz ANMOHPYRYUXMOX-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000054070505 597472469 /nfs/dbraw/zinc/47/24/69/597472469.db2.gz ANMOHPYRYUXMOX-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN Cn1cc[nH+]c1[C@H]1CCN(C(=O)[C@@](C)(C#N)CC(=O)[O-])C1 ZINC000821305010 597604868 /nfs/dbraw/zinc/60/48/68/597604868.db2.gz NTWJGVNFNUHQCL-IINYFYTJSA-N 0 2 290.323 0.741 20 30 CCEDLN C[C@H]([C@H](C)NC(=O)[C@@](C)(C#N)CC(=O)[O-])[NH+]1CCOCC1 ZINC000820114490 597644495 /nfs/dbraw/zinc/64/44/95/597644495.db2.gz NXTGGQPJCGUDKB-MISXGVKJSA-N 0 2 297.355 0.216 20 30 CCEDLN N#CC1CC[NH+](CN2CC3(CN(C(=O)[O-])C3)CC2=O)CC1 ZINC000831076481 603587599 /nfs/dbraw/zinc/58/75/99/603587599.db2.gz NDZNMSGOWGPNTE-UHFFFAOYSA-N 0 2 292.339 0.392 20 30 CCEDLN C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)CC(=O)[O-] ZINC000819883451 605807538 /nfs/dbraw/zinc/80/75/38/605807538.db2.gz XKUDJCAMDDAVMF-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)CC(=O)[O-] ZINC000819883451 605807540 /nfs/dbraw/zinc/80/75/40/605807540.db2.gz XKUDJCAMDDAVMF-SECBINFHSA-N 0 2 261.281 0.902 20 30 CCEDLN CC(C)(C)[S@@](C)(=O)=NS(=O)(=O)NC1(C#N)CC1 ZINC000906059845 614044695 /nfs/dbraw/zinc/04/46/95/614044695.db2.gz AFHAZEUHBMOIGN-MRXNPFEDSA-N 0 2 279.387 0.773 20 30 CCEDLN CC(C)[C@@H](C#N)NC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000824057413 614072276 /nfs/dbraw/zinc/07/22/76/614072276.db2.gz RCAUFJBVWYSAHK-LLVKDONJSA-N 0 2 282.344 0.383 20 30 CCEDLN C#CC1(O)CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000899119414 612951500 /nfs/dbraw/zinc/95/15/00/612951500.db2.gz CXCQQZZMGLIEOZ-ZETCQYMHSA-N 0 2 253.195 0.874 20 30 CCEDLN C#CC1(O)CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000899119414 612951502 /nfs/dbraw/zinc/95/15/02/612951502.db2.gz CXCQQZZMGLIEOZ-ZETCQYMHSA-N 0 2 253.195 0.874 20 30 CCEDLN C#Cc1ccccc1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000810468638 613206337 /nfs/dbraw/zinc/20/63/37/613206337.db2.gz HLCYZTPEALIVDD-UHFFFAOYSA-N 0 2 256.265 0.351 20 30 CCEDLN C#Cc1cncc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000806974492 613216332 /nfs/dbraw/zinc/21/63/32/613216332.db2.gz KUEZOXQKXOQQSA-UHFFFAOYSA-N 0 2 271.280 0.249 20 30 CCEDLN C=C(C)C[NH+]1CC(N(CC)C(=O)c2n[nH]c(=O)[n-]c2=O)C1 ZINC000950766355 613298125 /nfs/dbraw/zinc/29/81/25/613298125.db2.gz BABCWROQDZHXBQ-UHFFFAOYSA-N 0 2 293.327 0.005 20 30 CCEDLN C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H](C)n2cc[nH+]c2)CC1 ZINC000870838819 613450780 /nfs/dbraw/zinc/45/07/80/613450780.db2.gz NKCZRVOYCLKMSK-SNVBAGLBSA-N 0 2 283.353 0.999 20 30 CCEDLN C=CCCC(C)(C)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000856373828 613464305 /nfs/dbraw/zinc/46/43/05/613464305.db2.gz ARGQJEZTMZOYOM-UHFFFAOYSA-N 0 2 289.339 0.932 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CC(C#N)C1 ZINC000817555132 614163714 /nfs/dbraw/zinc/16/37/14/614163714.db2.gz XBLSMNCULHMGAC-UHFFFAOYSA-N 0 2 263.219 0.425 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825995469 614286442 /nfs/dbraw/zinc/28/64/42/614286442.db2.gz QGOIILWPOFLOGQ-DDTOSNHZSA-N 0 2 299.346 0.928 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825995469 614286444 /nfs/dbraw/zinc/28/64/44/614286444.db2.gz QGOIILWPOFLOGQ-DDTOSNHZSA-N 0 2 299.346 0.928 20 30 CCEDLN CC[C@@H](O)CNN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000811654578 615542272 /nfs/dbraw/zinc/54/22/72/615542272.db2.gz YXPLHLYLVFQNST-SECBINFHSA-N 0 2 253.258 0.995 20 30 CCEDLN CCc1noc(NS(=O)(=O)c2ccc(C#N)nc2)n1 ZINC000820800671 615848776 /nfs/dbraw/zinc/84/87/76/615848776.db2.gz ABSZFSYJUZSQSP-UHFFFAOYSA-N 0 2 279.281 0.699 20 30 CCEDLN CN(CC(C)(C)C#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000817611397 616050862 /nfs/dbraw/zinc/05/08/62/616050862.db2.gz IRISXRUMYPGOEK-ZETCQYMHSA-N 0 2 268.342 0.551 20 30 CCEDLN CC(=O)NCC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000022728978 624952096 /nfs/dbraw/zinc/95/20/96/624952096.db2.gz WQUQMQKEAIHJPK-KPKJPENVSA-N 0 2 251.242 0.855 20 30 CCEDLN O=C1NC(=O)C(=NNc2ccc(F)c(Cl)c2)C(=O)N1 ZINC000916626276 637910370 /nfs/dbraw/zinc/91/03/70/637910370.db2.gz HZJTUTFFNGPXJE-UHFFFAOYSA-N 0 2 284.634 0.613 20 30 CCEDLN Cc1ccc(Cl)cc1NN=C1C(=O)NC(=O)NC1=O ZINC000916625515 637911104 /nfs/dbraw/zinc/91/11/04/637911104.db2.gz IWRGUFCDVITWIW-UHFFFAOYSA-N 0 2 280.671 0.782 20 30 CCEDLN Cn1c2ccccc2nc1C(C#N)C(=O)CS(C)(=O)=O ZINC000920102516 638124825 /nfs/dbraw/zinc/12/48/25/638124825.db2.gz GCLRUQMQUWPSCW-VIFPVBQESA-N 0 2 291.332 0.794 20 30 CCEDLN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)CS(C)(=O)=O ZINC000920102516 638124826 /nfs/dbraw/zinc/12/48/26/638124826.db2.gz GCLRUQMQUWPSCW-VIFPVBQESA-N 0 2 291.332 0.794 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)[C@H]1CCCc2[nH]ncc21 ZINC000816757913 641214359 /nfs/dbraw/zinc/21/43/59/641214359.db2.gz DTOHQNDNTMCFRL-KWQFWETISA-N 0 2 278.312 0.326 20 30 CCEDLN C[C@@H](CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1)n1cc[nH+]c1 ZINC000845510550 643324362 /nfs/dbraw/zinc/32/43/62/643324362.db2.gz HWGRWSVLFPBOCI-JTQLQIEISA-N 0 2 296.352 0.584 20 30 CCEDLN N#CC1(CNC(=O)C[C@@H]2SC(=N)NC2=O)CCCC1 ZINC000846344662 643398965 /nfs/dbraw/zinc/39/89/65/643398965.db2.gz UOWZTNZIMOBINU-QMMMGPOBSA-N 0 2 280.353 0.743 20 30 CCEDLN N#C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)CC2=O)CCO1 ZINC000173162009 643616914 /nfs/dbraw/zinc/61/69/14/643616914.db2.gz VCZBEICZKUSLCM-GFCCVEGCSA-N 0 2 298.302 0.942 20 30 CCEDLN N#CC[C@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000855255132 644298169 /nfs/dbraw/zinc/29/81/69/644298169.db2.gz XEENPYJDSOMKLY-BDAKNGLRSA-N 0 2 280.353 0.695 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2cnc(C#N)cn2)C1 ZINC000866285567 645513939 /nfs/dbraw/zinc/51/39/39/645513939.db2.gz NPWDAFVDEXSAQW-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN CC#CC[C@H](CO)NS(=O)(=O)N=S(=O)(CC)CC ZINC000867454659 645616384 /nfs/dbraw/zinc/61/63/84/645616384.db2.gz ISRQLCYEMDHAKM-SNVBAGLBSA-N 0 2 296.414 0.103 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@@H]2CCCS(=O)(=O)C2)c1 ZINC000870689809 646017877 /nfs/dbraw/zinc/01/78/77/646017877.db2.gz BUBBJXVLGDZMLY-LLVKDONJSA-N 0 2 294.332 0.793 20 30 CCEDLN N#CC1(Cn2cc(CNC(=O)C(F)(F)F)nn2)CC1 ZINC000881308181 647300366 /nfs/dbraw/zinc/30/03/66/647300366.db2.gz VBWOOPCGLARFBT-UHFFFAOYSA-N 0 2 273.218 0.760 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(C[C@H](O)CC#N)C1 ZINC000931568892 649006670 /nfs/dbraw/zinc/00/66/70/649006670.db2.gz NITHNPGQAZIFRK-PSASIEDQSA-N 0 2 279.262 0.404 20 30 CCEDLN CC#CC[N@H+]1CCC[C@H](CNC(=O)Cc2c[nH+]cn2C)C1 ZINC001266767432 791224332 /nfs/dbraw/zinc/22/43/32/791224332.db2.gz NLHRQLSQJARFME-CQSZACIVSA-N 0 2 288.395 0.814 20 30 CCEDLN N#CCNC[C@@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001267040015 791472475 /nfs/dbraw/zinc/47/24/75/791472475.db2.gz ACQHTWLWCAUPLL-YUMQZZPRSA-N 0 2 267.226 0.848 20 30 CCEDLN N#CCNC[C@@H]1CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001267040015 791472484 /nfs/dbraw/zinc/47/24/84/791472484.db2.gz ACQHTWLWCAUPLL-YUMQZZPRSA-N 0 2 267.226 0.848 20 30 CCEDLN CC(C)CSCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120829063 798944801 /nfs/dbraw/zinc/94/48/01/798944801.db2.gz ZNQICMIRUAGCPE-UHFFFAOYSA-N 0 2 282.369 0.746 20 30 CCEDLN C=CCS(=O)(=O)Nc1nc(N(C)C)[nH]c(=O)c1N=O ZINC001259922903 808804103 /nfs/dbraw/zinc/80/41/03/808804103.db2.gz KTHWNDTZKGDCDN-UHFFFAOYSA-N 0 2 287.301 0.574 20 30 CCEDLN C=CCCC(=O)N1C[C@H]2CCN(Cc3n[nH]c(=O)[nH]3)C[C@H]21 ZINC001221429047 804814628 /nfs/dbraw/zinc/81/46/28/804814628.db2.gz FNVHWIPFQSRZLU-GHMZBOCLSA-N 0 2 291.355 0.509 20 30 CCEDLN CC[C@H](C#CC(=O)OC)Oc1[nH]c(=O)nc2ncn(C)c21 ZINC001228675411 805468362 /nfs/dbraw/zinc/46/83/62/805468362.db2.gz UBYTWKBVRNLKPS-MRVPVSSYSA-N 0 2 290.279 0.403 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(F)cc1 ZINC001251683369 807694126 /nfs/dbraw/zinc/69/41/26/807694126.db2.gz XKSRTOJIRRCMFB-JTQLQIEISA-N 0 2 286.284 0.559 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@](C)(F)C2)c(C#N)c1=O ZINC001262697807 809399139 /nfs/dbraw/zinc/39/91/39/809399139.db2.gz ZOZWUWHQZGKVFH-LBPRGKRZSA-N 0 2 266.276 0.274 20 30 CCEDLN CN(CC1=CCSC1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262702762 809401393 /nfs/dbraw/zinc/40/13/93/809401393.db2.gz HQYIAZPVLZVXMG-UHFFFAOYSA-N 0 2 278.337 0.055 20 30 CCEDLN COc1ncc(C(=O)C(C#N)c2ccncn2)cn1 ZINC001263379964 809515381 /nfs/dbraw/zinc/51/53/81/809515381.db2.gz BZCWUHOGPGETAK-SECBINFHSA-N 0 2 255.237 0.765 20 30 CCEDLN COc1ncc(C(=O)[C@H](C#N)c2ccncn2)cn1 ZINC001263379964 809515386 /nfs/dbraw/zinc/51/53/86/809515386.db2.gz BZCWUHOGPGETAK-SECBINFHSA-N 0 2 255.237 0.765 20 30 CCEDLN C=CCCC(=O)N[C@@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267737818 811713626 /nfs/dbraw/zinc/71/36/26/811713626.db2.gz DNFYEUMCUJUETP-SECBINFHSA-N 0 2 265.317 0.167 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)NC[C@H]1CC[N@H+]1CC(C)C ZINC001038366764 811791916 /nfs/dbraw/zinc/79/19/16/811791916.db2.gz JCGPLSHBBUWJKY-CABCVRRESA-N 0 2 277.412 0.931 20 30 CCEDLN N#CCN1C[C@H]2OCCN(C(=O)C(F)C(F)(F)F)[C@H]2C1 ZINC001083088814 821139599 /nfs/dbraw/zinc/13/95/99/821139599.db2.gz DLXHLRKJNSFXDN-DJLDLDEBSA-N 0 2 295.236 0.322 20 30 CCEDLN N#CCN1C[C@H]2OCCN(C(=O)[C@@H](F)C(F)(F)F)[C@H]2C1 ZINC001083088814 821139604 /nfs/dbraw/zinc/13/96/04/821139604.db2.gz DLXHLRKJNSFXDN-DJLDLDEBSA-N 0 2 295.236 0.322 20 30 CCEDLN CC#CC[N@@H+]1CC[C@@H]2CN(C(=O)Cn3cc[nH+]c3C)[C@@H]2C1 ZINC001084833678 821407166 /nfs/dbraw/zinc/40/71/66/821407166.db2.gz QATPKPDDACUSBV-HUUCEWRRSA-N 0 2 286.379 0.748 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1ncc(OC)cc1C#N ZINC001170366891 837312334 /nfs/dbraw/zinc/31/23/34/837312334.db2.gz XNXXTAQREIQQOW-JTQLQIEISA-N 0 2 260.253 0.829 20 30 CCEDLN COC(=O)n1ncc(C#N)c1NC(=O)c1csnn1 ZINC001146828457 840378778 /nfs/dbraw/zinc/37/87/78/840378778.db2.gz YEWZUAZEDZPCLQ-UHFFFAOYSA-N 0 2 278.253 0.473 20 30 CCEDLN N#C[C@@H]1CN(C(=O)NCC2CCOCC2)CCC1=O ZINC001186927643 844615997 /nfs/dbraw/zinc/61/59/97/844615997.db2.gz VNWLYZCXNNXXFT-LLVKDONJSA-N 0 2 265.313 0.537 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cc(-c3ccco3)on2)c1=O ZINC001189574901 845173774 /nfs/dbraw/zinc/17/37/74/845173774.db2.gz PMKSVODJSSZRBH-UHFFFAOYSA-N 0 2 284.231 0.705 20 30 CCEDLN C#CCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O ZINC001191036317 845569390 /nfs/dbraw/zinc/56/93/90/845569390.db2.gz PWUYOYWOHDFCNP-UHFFFAOYSA-N 0 2 288.712 0.056 20 30 CCEDLN CCOC(=O)[C@H](C#N)NC(=O)c1c(F)ccc(F)c1O ZINC001192718927 845901578 /nfs/dbraw/zinc/90/15/78/845901578.db2.gz FOEXHRDPTDLDCB-QMMMGPOBSA-N 0 2 284.218 0.855 20 30 CCEDLN CC(C#N)S(=O)(=O)N=C(NC#N)c1ccncc1 ZINC001193169083 846011832 /nfs/dbraw/zinc/01/18/32/846011832.db2.gz SSYFCJWNRLZWNE-MRVPVSSYSA-N 0 2 263.282 0.141 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)N=C(NC#N)c1ccncc1 ZINC001193169083 846011838 /nfs/dbraw/zinc/01/18/38/846011838.db2.gz SSYFCJWNRLZWNE-MRVPVSSYSA-N 0 2 263.282 0.141 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2cccc(Cl)n2)CCC1=O ZINC001198214382 847066275 /nfs/dbraw/zinc/06/62/75/847066275.db2.gz FWMIERYMORNSQW-MRVPVSSYSA-N 0 2 299.739 0.838 20 30 CCEDLN C#CCCCC(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001481687688 893009454 /nfs/dbraw/zinc/00/94/54/893009454.db2.gz SJIWBDUASCPFHG-JTQLQIEISA-N 0 2 277.328 0.004 20 30 CCEDLN C[C@H]1CC[C@H](C)N(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001515539730 896071685 /nfs/dbraw/zinc/07/16/85/896071685.db2.gz ZCGDJEATZBIQNA-IUCAKERBSA-N 0 2 262.313 0.570 20 30 CCEDLN C[C@@H]1CC[C@@H](C)N(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001515539733 896072955 /nfs/dbraw/zinc/07/29/55/896072955.db2.gz ZCGDJEATZBIQNA-RKDXNWHRSA-N 0 2 262.313 0.570 20 30 CCEDLN C[C@H](CNC(=O)C#CC1CC1)NC(=O)C(F)C(F)(F)F ZINC001284234097 905215293 /nfs/dbraw/zinc/21/52/93/905215293.db2.gz QSEKNMYZCRAONQ-XCBNKYQSSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@H](CNC(=O)C#CC1CC1)NC(=O)[C@H](F)C(F)(F)F ZINC001284234097 905215304 /nfs/dbraw/zinc/21/53/04/905215304.db2.gz QSEKNMYZCRAONQ-XCBNKYQSSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@@H](C#N)C(=O)N(CCNC(=O)c1[nH]ncc1F)C1CC1 ZINC001387526392 909148854 /nfs/dbraw/zinc/14/88/54/909148854.db2.gz HWKBRXNILZJIGE-QMMMGPOBSA-N 0 2 293.302 0.429 20 30 CCEDLN C#CCN(CC1CC1)C(=O)C[C@@H]1SC(=N)NC1=O ZINC001319461440 910161340 /nfs/dbraw/zinc/16/13/40/910161340.db2.gz NJCVLEWZTYNMNY-VIFPVBQESA-N 0 2 265.338 0.415 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC001329213968 915748718 /nfs/dbraw/zinc/74/87/18/915748718.db2.gz CGMLSXRWYPUADW-OLZOCXBDSA-N 0 2 296.367 0.775 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC001329213968 915748732 /nfs/dbraw/zinc/74/87/32/915748732.db2.gz CGMLSXRWYPUADW-OLZOCXBDSA-N 0 2 296.367 0.775 20 30 CCEDLN Cn1c(=O)[nH]c(NCCC(C)(C)C)c(C#N)c1=O ZINC001336459281 920786591 /nfs/dbraw/zinc/78/65/91/920786591.db2.gz XUMSILMOYAHXLA-UHFFFAOYSA-N 0 2 250.302 0.793 20 30 CCEDLN C[C@H]1CSC[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336636623 920891922 /nfs/dbraw/zinc/89/19/22/920891922.db2.gz IPMOCRLNGVXSDO-XPUUQOCRSA-N 0 2 266.326 0.109 20 30 CCEDLN CC[C@@H]1[C@@H](C)CCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348096873 924595811 /nfs/dbraw/zinc/59/58/11/924595811.db2.gz HWMSTVAUQZWOKE-WCBMZHEXSA-N 0 2 262.313 0.570 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H](CCO)C2CCCC2)c(C#N)c1=O ZINC001413917087 924938263 /nfs/dbraw/zinc/93/82/63/924938263.db2.gz BWLKGLAGEGNNPZ-LLVKDONJSA-N 0 2 292.339 0.298 20 30 CCEDLN C[C@H](Cc1ccco1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413876525 926562485 /nfs/dbraw/zinc/56/24/85/926562485.db2.gz FTMNVKLAZMKZSG-MRVPVSSYSA-N 0 2 274.280 0.581 20 30 CCEDLN Cc1c([C@H](C)Nc2[nH]c(=O)n(C)c(=O)c2C#N)cnn1C ZINC001413881638 926758489 /nfs/dbraw/zinc/75/84/89/926758489.db2.gz UOGABAWRZXOSGD-ZETCQYMHSA-N 0 2 288.311 0.160 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H](O)c1ccc(F)cn1 ZINC001602695690 971311031 /nfs/dbraw/zinc/31/10/31/971311031.db2.gz QBNWOVJXHCQASD-NSHDSACASA-N 0 2 252.245 0.274 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H](O)c1ccc(F)cn1 ZINC001602695690 971311037 /nfs/dbraw/zinc/31/10/37/971311037.db2.gz QBNWOVJXHCQASD-NSHDSACASA-N 0 2 252.245 0.274 20 30 CCEDLN C=C(Cl)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)CNC(=O)[O-])C2 ZINC001573343244 962902372 /nfs/dbraw/zinc/90/23/72/962902372.db2.gz CAVIRQWLYYGGRY-UTLUCORTSA-N 0 2 287.747 0.728 20 30 CCEDLN C=C(Cl)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)CNC(=O)[O-])C2 ZINC001573343244 962902386 /nfs/dbraw/zinc/90/23/86/962902386.db2.gz CAVIRQWLYYGGRY-UTLUCORTSA-N 0 2 287.747 0.728 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001588537785 983602173 /nfs/dbraw/zinc/60/21/73/983602173.db2.gz YDSHIAOREWOIBQ-UWVGGRQHSA-N 0 2 251.286 0.980 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCCc1c[nH+]cn1C ZINC001588624890 983735654 /nfs/dbraw/zinc/73/56/54/983735654.db2.gz ZQRAUTXEDLQWDS-UHFFFAOYSA-N 0 2 251.286 0.500 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCc1coc(C[NH+](C)C)n1 ZINC001588630382 983743452 /nfs/dbraw/zinc/74/34/52/983743452.db2.gz YSSAQGIHCUWPID-UHFFFAOYSA-N 0 2 281.312 0.773 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662827 983791974 /nfs/dbraw/zinc/79/19/74/983791974.db2.gz HWLVWQYTTZWAFZ-YUMQZZPRSA-N 0 2 252.274 0.329 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662827 983791976 /nfs/dbraw/zinc/79/19/76/983791976.db2.gz HWLVWQYTTZWAFZ-YUMQZZPRSA-N 0 2 252.274 0.329 20 30 CCEDLN C=CCCn1cc(C[NH+]2CC(C)(C(=O)[O-])C2)nn1 ZINC001588820230 984283040 /nfs/dbraw/zinc/28/30/40/984283040.db2.gz WXQDNFFVZRPKSY-UHFFFAOYSA-N 0 2 250.302 0.761 20 30 CCEDLN CO[C@@H]1COC[C@@H]1[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001599322413 997605078 /nfs/dbraw/zinc/60/50/78/997605078.db2.gz PQCUEEWFQVYQGJ-XQQFMLRXSA-N 0 2 276.292 0.687 20 30 CCEDLN CO[C@@H]1C[N@@H+]([C@H](C(=O)[O-])c2ccc(C#N)cc2)C[C@H]1O ZINC001599323469 997622996 /nfs/dbraw/zinc/62/29/96/997622996.db2.gz UMYDPHRVEMQNIL-UPJWGTAASA-N 0 2 276.292 0.375 20 30 CCEDLN CO[C@@H]1C[N@H+]([C@H](C(=O)[O-])c2ccc(C#N)cc2)C[C@H]1O ZINC001599323469 997623000 /nfs/dbraw/zinc/62/30/00/997623000.db2.gz UMYDPHRVEMQNIL-UPJWGTAASA-N 0 2 276.292 0.375 20 30 CCEDLN CC[C@@H](O)CNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000344383181 137191787 /nfs/dbraw/zinc/19/17/87/137191787.db2.gz OYPSTUBCJCAJJE-MRVPVSSYSA-N 0 2 281.337 0.881 20 30 CCEDLN N#Cc1nc(NC(=O)CNC(=O)c2ccccc2)[nH]c1C#N ZINC000128269137 350188656 /nfs/dbraw/zinc/18/86/56/350188656.db2.gz ZCEBNKZGBNXRSU-UHFFFAOYSA-N 0 2 294.274 0.522 20 30 CCEDLN CC(C)CC(=O)NCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000175296110 351124810 /nfs/dbraw/zinc/12/48/10/351124810.db2.gz HMVPCJNDSUCYJE-UHFFFAOYSA-N 0 2 288.311 0.644 20 30 CCEDLN CC(C)ONC(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000295707579 353913733 /nfs/dbraw/zinc/91/37/33/353913733.db2.gz OZULDWFPQVEEKJ-UHFFFAOYSA-N 0 2 261.281 0.744 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1ccc(=O)[nH]c1 ZINC000359724065 356880208 /nfs/dbraw/zinc/88/02/08/356880208.db2.gz LGEACMPEOKXXNA-UHFFFAOYSA-N 0 2 269.264 0.934 20 30 CCEDLN COC[C@H](C)[C@H](C)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000360453099 357015339 /nfs/dbraw/zinc/01/53/39/357015339.db2.gz BDPQPTWWISSLMR-YUMQZZPRSA-N 0 2 250.302 0.869 20 30 CCEDLN Cn1cc2c(n1)CCC[C@@H]2C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000366893054 357251301 /nfs/dbraw/zinc/25/13/01/357251301.db2.gz NNRQMRLOQWRCOO-QMMMGPOBSA-N 0 2 295.306 0.945 20 30 CCEDLN C=C[C@@H](C(=O)OC)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000588973847 359354473 /nfs/dbraw/zinc/35/44/73/359354473.db2.gz JUECWFXSVVDDPC-BDAKNGLRSA-N 0 2 266.301 0.417 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2noc3c2CCCC3)c1=O ZINC000592354946 359823590 /nfs/dbraw/zinc/82/35/90/359823590.db2.gz CPXNOGZWNDCDAF-UHFFFAOYSA-N 0 2 272.264 0.323 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000592926710 359984395 /nfs/dbraw/zinc/98/43/95/359984395.db2.gz VXCLAXLIVDXQJR-SECBINFHSA-N 0 2 278.264 0.805 20 30 CCEDLN C=CCCSCCNC(=O)Cc1n[nH]c(=NC)s1 ZINC000597967287 361295569 /nfs/dbraw/zinc/29/55/69/361295569.db2.gz UCKCFPSWRLUMRX-UHFFFAOYSA-N 0 2 286.426 0.970 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)N2CC[C@](F)(C#N)C2)[nH]1 ZINC000615550882 365003302 /nfs/dbraw/zinc/00/33/02/365003302.db2.gz YDXDGPZTALLYEI-LBPRGKRZSA-N 0 2 280.307 0.924 20 30 CCEDLN C=CC[C@@H]1CCN(C(=O)C(=O)N=c2cc(C)c(C)n[nH]2)C1 ZINC000627733174 369086225 /nfs/dbraw/zinc/08/62/25/369086225.db2.gz NAONAMUAGSJBPA-GFCCVEGCSA-N 0 2 288.351 0.878 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@@H](C)CN2CC[NH+](C)CC2)nn1 ZINC000657353077 412971977 /nfs/dbraw/zinc/97/19/77/412971977.db2.gz DRFZTCUQOBOTBY-AWEZNQCLSA-N 0 2 292.431 0.580 20 30 CCEDLN COc1cncc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000361735786 533128243 /nfs/dbraw/zinc/12/82/43/533128243.db2.gz JREKIDFHQYEPCT-UHFFFAOYSA-N 0 2 269.224 0.204 20 30 CCEDLN C#C[C@H](NC(=O)CSc1n[nH]c(=O)[nH]1)C(C)(C)C ZINC000288002865 388857650 /nfs/dbraw/zinc/85/76/50/388857650.db2.gz AYQSUTKBBBCBAY-ZETCQYMHSA-N 0 2 268.342 0.354 20 30 CCEDLN C=C(C)[C@H](CC(=O)NCCCc1n[nH]c(=O)[nH]1)OCC ZINC000339690737 389137776 /nfs/dbraw/zinc/13/77/76/389137776.db2.gz ACYGDJMBOKNWBA-JTQLQIEISA-N 0 2 282.344 0.930 20 30 CCEDLN Cc1n[nH]c(NC(=O)[C@@H]2CCc3nnn(C)c3C2)n1 ZINC000329563952 389171171 /nfs/dbraw/zinc/17/11/71/389171171.db2.gz JXULQTTZDMYOEX-SSDOTTSWSA-N 0 2 261.289 0.635 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)N1CC(C)(C#N)C1)c2=O ZINC000361232948 389210233 /nfs/dbraw/zinc/21/02/33/389210233.db2.gz RGZTUHDVRKDIAG-UHFFFAOYSA-N 0 2 271.280 0.660 20 30 CCEDLN C=C[C@H](C)NC(=O)C(=O)N=c1ncn(C2CCCCC2)[nH]1 ZINC000348795104 389391714 /nfs/dbraw/zinc/39/17/14/389391714.db2.gz BVIVEIIWLYVMCN-JTQLQIEISA-N 0 2 291.355 0.834 20 30 CCEDLN COC(=O)[C@@H](CF)NS(=O)(=O)CC1(C#N)CCC1 ZINC000349885023 389452745 /nfs/dbraw/zinc/45/27/45/389452745.db2.gz SKRXZMOUWVNTHV-MRVPVSSYSA-N 0 2 278.305 0.111 20 30 CCEDLN COc1ccc(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)nc1 ZINC000351261613 389571140 /nfs/dbraw/zinc/57/11/40/389571140.db2.gz XAMFPOWCKBFEEC-UHFFFAOYSA-N 0 2 282.263 0.738 20 30 CCEDLN N#C[C@H]1CC[C@@H](NC(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000424966068 389636401 /nfs/dbraw/zinc/63/64/01/389636401.db2.gz LMZUEONAJPZKGR-NKWVEPMBSA-N 0 2 267.314 0.411 20 30 CCEDLN C=C(C)CN(CC)C(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425731395 389655571 /nfs/dbraw/zinc/65/55/71/389655571.db2.gz VUAWTHRLDBTYGZ-UHFFFAOYSA-N 0 2 295.343 0.693 20 30 CCEDLN C=CCNC(=O)CS(=O)(=O)c1nc2ccccc2[nH]1 ZINC000429904624 389774788 /nfs/dbraw/zinc/77/47/88/389774788.db2.gz AGWXHDMKRSFAED-UHFFFAOYSA-N 0 2 279.321 0.639 20 30 CCEDLN CCC(=O)N1CCCC[C@@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000431709375 389864696 /nfs/dbraw/zinc/86/46/96/389864696.db2.gz GGJFPEMGGTWJEH-LLVKDONJSA-N 0 2 289.339 0.741 20 30 CCEDLN C[C@H]1COCC[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000444722886 389915534 /nfs/dbraw/zinc/91/55/34/389915534.db2.gz SZJNGQBISDZHKV-YUMQZZPRSA-N 0 2 259.269 0.764 20 30 CCEDLN N#CCNC(=O)CNC(=O)c1cc(F)cc(Cl)c1O ZINC000436736954 389984223 /nfs/dbraw/zinc/98/42/23/389984223.db2.gz JPOXIDLHPQMLMT-UHFFFAOYSA-N 0 2 285.662 0.554 20 30 CCEDLN N#CCC1(O)CN(C(=O)c2cc([N+](=O)[O-])ccc2O)C1 ZINC000436985658 389989903 /nfs/dbraw/zinc/98/99/03/389989903.db2.gz DXHOJOWDXNPVJX-UHFFFAOYSA-N 0 2 277.236 0.401 20 30 CCEDLN C[C@H](C#N)CNC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000531119681 390877852 /nfs/dbraw/zinc/87/78/52/390877852.db2.gz ORFFKQCHWNOLMX-MRVPVSSYSA-N 0 2 272.264 0.919 20 30 CCEDLN CSc1c(C(=O)N=c2[nH][nH]c(C)c2C#N)cnn1C ZINC000357236852 144071709 /nfs/dbraw/zinc/07/17/09/144071709.db2.gz ZSORUIWLVOYCKB-UHFFFAOYSA-N 0 2 276.325 0.719 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3nccnc3c2)c1C#N ZINC000357258525 144075364 /nfs/dbraw/zinc/07/53/64/144075364.db2.gz ODGNJLHRICTUCM-UHFFFAOYSA-N 0 2 279.263 0.602 20 30 CCEDLN Cc1nn(C)c(C)c1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357257013 144075389 /nfs/dbraw/zinc/07/53/89/144075389.db2.gz LZOYDACSEVXLPZ-UHFFFAOYSA-N 0 2 258.285 0.614 20 30 CCEDLN Cc1cc(=NC(=O)c2ncccc2O)[nH]n1CCC#N ZINC000350622058 227041974 /nfs/dbraw/zinc/04/19/74/227041974.db2.gz XHODQFJHNSSHDU-UHFFFAOYSA-N 0 2 271.280 0.880 20 30 CCEDLN Cc1cc(NC(=O)NCc2n[nH]c(=O)[nH]2)nn1CCC#N ZINC000611481574 420495187 /nfs/dbraw/zinc/49/51/87/420495187.db2.gz RRMSIORCUQAEMU-UHFFFAOYSA-N 0 2 290.287 0.251 20 30 CCEDLN Cn1nnc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)n1 ZINC000289361270 263109394 /nfs/dbraw/zinc/10/93/94/263109394.db2.gz ISWVHWJNQHUFCZ-UHFFFAOYSA-N 0 2 289.343 0.914 20 30 CCEDLN Cc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)nn1C ZINC000340550382 280373340 /nfs/dbraw/zinc/37/33/40/280373340.db2.gz JTVXGIOOKPGMHB-UHFFFAOYSA-N 0 2 255.241 0.447 20 30 CCEDLN Cn1ncc2c1C[C@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)CC2 ZINC000431312767 303059106 /nfs/dbraw/zinc/05/91/06/303059106.db2.gz LTCKNEGSAUJPTR-MRVPVSSYSA-N 0 2 295.306 0.630 20 30 CCEDLN C=C(C)CN(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000183041767 329246585 /nfs/dbraw/zinc/24/65/85/329246585.db2.gz UYJCCMISMAOBKS-UHFFFAOYSA-N 0 2 274.280 0.260 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2CC[C@@](C)(CC)C2)CC1 ZINC000490830889 332118560 /nfs/dbraw/zinc/11/85/60/332118560.db2.gz NMEYDKKINGTNAG-MRXNPFEDSA-N 0 2 277.412 0.886 20 30 CCEDLN C#C[C@H](C)N(C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000491537481 332232567 /nfs/dbraw/zinc/23/25/67/332232567.db2.gz RBNUOYOXVPLVJH-QMMMGPOBSA-N 0 2 286.291 0.838 20 30 CCEDLN CC1(C)CCC[C@@H](n2c(=O)[nH]cc(C#N)c2=O)C1=O ZINC000578069769 335478093 /nfs/dbraw/zinc/47/80/93/335478093.db2.gz WKOQIZFRFRTFMP-SECBINFHSA-N 0 2 261.281 0.729 20 30 CCEDLN C=C(C)CN(C)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000778125746 581142659 /nfs/dbraw/zinc/14/26/59/581142659.db2.gz FTDBRLKHVDQXET-UHFFFAOYSA-N 0 2 261.285 0.106 20 30 CCEDLN Cc1csc(C(C#N)C(=O)CN2CCOCC2=O)n1 ZINC000790767457 581197641 /nfs/dbraw/zinc/19/76/41/581197641.db2.gz MOUYYJXFBSLNDZ-VIFPVBQESA-N 0 2 279.321 0.487 20 30 CCEDLN Cc1csc([C@@H](C#N)C(=O)CN2CCOCC2=O)n1 ZINC000790767457 581197643 /nfs/dbraw/zinc/19/76/43/581197643.db2.gz MOUYYJXFBSLNDZ-VIFPVBQESA-N 0 2 279.321 0.487 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1ccc2[nH+]c(C)n(C)c2c1 ZINC000796642533 581447091 /nfs/dbraw/zinc/44/70/91/581447091.db2.gz GAHVZBRKBLMEFP-JTQLQIEISA-N 0 2 270.292 0.950 20 30 CCEDLN C#CCOCCNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000753229527 581532354 /nfs/dbraw/zinc/53/23/54/581532354.db2.gz CQHNHWNDCAWKFY-UHFFFAOYSA-N 0 2 291.332 0.760 20 30 CCEDLN CC[C@@H](C#N)OC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000753423592 581539977 /nfs/dbraw/zinc/53/99/77/581539977.db2.gz AWPAGTHNEYLGLU-VIFPVBQESA-N 0 2 274.280 0.719 20 30 CCEDLN Cc1nnc([S-])n(N=C2C[C@H](C)[N@@H+](C3CC3)C2)c1=O ZINC000753956078 581566912 /nfs/dbraw/zinc/56/69/12/581566912.db2.gz UEGOELSMLGTVGF-ZETCQYMHSA-N 0 2 279.369 0.696 20 30 CCEDLN Cc1nnc([S-])n(N=C2C[C@H](C)[N@H+](C3CC3)C2)c1=O ZINC000753956078 581566916 /nfs/dbraw/zinc/56/69/16/581566916.db2.gz UEGOELSMLGTVGF-ZETCQYMHSA-N 0 2 279.369 0.696 20 30 CCEDLN CC(C)CN(CCC#N)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742590559 581786633 /nfs/dbraw/zinc/78/66/33/581786633.db2.gz SPVQWKNCNRQVRU-VIFPVBQESA-N 0 2 282.369 0.941 20 30 CCEDLN C=CC1CCN(C(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000742660186 581790193 /nfs/dbraw/zinc/79/01/93/581790193.db2.gz VJJPCJGAHZOFJX-SECBINFHSA-N 0 2 267.354 0.967 20 30 CCEDLN CC(C)[C@@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742657085 581790226 /nfs/dbraw/zinc/79/02/26/581790226.db2.gz LKNZJBFQXPAAHM-RQJHMYQMSA-N 0 2 254.315 0.207 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CC[C@](F)(C#N)C1 ZINC000759328263 581793652 /nfs/dbraw/zinc/79/36/52/581793652.db2.gz QVZPTEGLNDQTGV-JTQLQIEISA-N 0 2 295.236 0.908 20 30 CCEDLN C=c1[nH]c(=O)[nH]c(=O)c1=C(C)NN=c1ncc(F)c[nH]1 ZINC000760253271 581852023 /nfs/dbraw/zinc/85/20/23/581852023.db2.gz AZDGFGWNFBSBRW-UHFFFAOYSA-N 0 2 278.247 0.961 20 30 CCEDLN Cc1csc(C(C#N)C(=O)CN2CCOCC2)n1 ZINC000746368417 581911780 /nfs/dbraw/zinc/91/17/80/581911780.db2.gz WIWQVBHGRBTDNV-SNVBAGLBSA-N 0 2 265.338 0.960 20 30 CCEDLN Cc1csc([C@H](C#N)C(=O)CN2CCOCC2)n1 ZINC000746368417 581911782 /nfs/dbraw/zinc/91/17/82/581911782.db2.gz WIWQVBHGRBTDNV-SNVBAGLBSA-N 0 2 265.338 0.960 20 30 CCEDLN N#CC1(NC(=O)C[N@H+]2CCC[C@H]2C(=O)[O-])CCCCC1 ZINC000739066224 600439051 /nfs/dbraw/zinc/43/90/51/600439051.db2.gz IPYJGGPGFRARHT-NSHDSACASA-N 0 2 279.340 0.878 20 30 CCEDLN N#CC1(NC(=O)C[N@@H+]2CCC[C@H]2C(=O)[O-])CCCCC1 ZINC000739066224 600439054 /nfs/dbraw/zinc/43/90/54/600439054.db2.gz IPYJGGPGFRARHT-NSHDSACASA-N 0 2 279.340 0.878 20 30 CCEDLN C#CC[N@@H+](CC(=O)NCC(=O)[O-])Cc1ccc(F)cc1 ZINC000819701027 613102857 /nfs/dbraw/zinc/10/28/57/613102857.db2.gz XMYXHGNJZCSYRT-UHFFFAOYSA-N 0 2 278.283 0.462 20 30 CCEDLN C#CC[N@H+](CC(=O)NCC(=O)[O-])Cc1ccc(F)cc1 ZINC000819701027 613102859 /nfs/dbraw/zinc/10/28/59/613102859.db2.gz XMYXHGNJZCSYRT-UHFFFAOYSA-N 0 2 278.283 0.462 20 30 CCEDLN C#CCOc1cccc(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000129068747 613007455 /nfs/dbraw/zinc/00/74/55/613007455.db2.gz FEAVAGTWVTZWEY-UHFFFAOYSA-N 0 2 287.279 0.432 20 30 CCEDLN C#CC[C@@H]1CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000862565468 613045391 /nfs/dbraw/zinc/04/53/91/613045391.db2.gz SJHBYWAZENXAKH-RKDXNWHRSA-N 0 2 265.338 0.415 20 30 CCEDLN C#CCNC(=O)C[N@H+]1CCc2ccc(C(=O)[O-])cc2C1 ZINC000212073170 613330250 /nfs/dbraw/zinc/33/02/50/613330250.db2.gz IGVPGLLAAXNYIV-UHFFFAOYSA-N 0 2 272.304 0.492 20 30 CCEDLN C#CCNC(=O)C[N@@H+]1CCc2ccc(C(=O)[O-])cc2C1 ZINC000212073170 613330252 /nfs/dbraw/zinc/33/02/52/613330252.db2.gz IGVPGLLAAXNYIV-UHFFFAOYSA-N 0 2 272.304 0.492 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910291759 613359059 /nfs/dbraw/zinc/35/90/59/613359059.db2.gz AUKCNQZFQQWCQM-JQWIXIFHSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CC[C@H](CC)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000798550852 613414681 /nfs/dbraw/zinc/41/46/81/613414681.db2.gz GMBMDMLWGSLLMF-VIFPVBQESA-N 0 2 275.312 0.542 20 30 CCEDLN C=C1[C@H](C(=O)NOCCC)[C@H]1C(=O)NOCCC ZINC000911552731 613418297 /nfs/dbraw/zinc/41/82/97/613418297.db2.gz KQTNFISLPYBRGU-UWVGGRQHSA-N 0 2 256.302 0.704 20 30 CCEDLN C=CC[C@H]1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC000862543437 613421690 /nfs/dbraw/zinc/42/16/90/613421690.db2.gz HUIHJFKSWCWVSX-JTQLQIEISA-N 0 2 287.323 0.496 20 30 CCEDLN CC(C)NC(=O)C[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000826972004 613920160 /nfs/dbraw/zinc/92/01/60/613920160.db2.gz VFYMCZGGGOXYRK-ZDUSSCGKSA-N 0 2 275.308 0.798 20 30 CCEDLN CCCCCC[C@H](C)NN=C1C(=O)NC(=O)NC1=O ZINC000814222629 614917059 /nfs/dbraw/zinc/91/70/59/614917059.db2.gz QNZZJMJLQVNVFG-QMMMGPOBSA-N 0 2 268.317 0.657 20 30 CCEDLN COC(=O)c1ccc(O)c(C=NNc2ncn[nH]2)c1 ZINC000807998405 616918136 /nfs/dbraw/zinc/91/81/36/616918136.db2.gz DHYUJXCBPKCXIT-UHFFFAOYSA-N 0 2 261.241 0.743 20 30 CCEDLN C[C@@H]1C(=O)N(NC(=O)c2cc(C#N)cs2)C(=O)N1C ZINC000899034269 633718539 /nfs/dbraw/zinc/71/85/39/633718539.db2.gz TXPMTZJWBVRXBC-ZCFIWIBFSA-N 0 2 278.293 0.547 20 30 CCEDLN C[S@](=O)(=NS(=O)(=O)NCC#N)C1CCCCC1 ZINC000906060747 634955381 /nfs/dbraw/zinc/95/53/81/634955381.db2.gz LWLMQKAQBDJKFZ-MRXNPFEDSA-N 0 2 279.387 0.775 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000844018356 643145404 /nfs/dbraw/zinc/14/54/04/643145404.db2.gz MAXFENDDZQNZJY-XPUUQOCRSA-N 0 2 254.183 0.764 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC000844018356 643145409 /nfs/dbraw/zinc/14/54/09/643145409.db2.gz MAXFENDDZQNZJY-XPUUQOCRSA-N 0 2 254.183 0.764 20 30 CCEDLN C[C@H](C#N)N(C(=O)C[C@H]1SC(=N)NC1=O)C1CC1 ZINC000855584601 644336916 /nfs/dbraw/zinc/33/69/16/644336916.db2.gz TVLSCSGIXNHXMD-HTRCEHHLSA-N 0 2 266.326 0.446 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000870693445 646018191 /nfs/dbraw/zinc/01/81/91/646018191.db2.gz HVHWGSQCBKSRGQ-JTQLQIEISA-N 0 2 280.305 0.403 20 30 CCEDLN C[C@@H](C#N)OCCn1cc(CNC(=O)C(F)(F)F)nn1 ZINC000881323093 647302942 /nfs/dbraw/zinc/30/29/42/647302942.db2.gz AHJIZKUHKRKTOY-ZETCQYMHSA-N 0 2 291.233 0.385 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CCC3(CCC3)O2)c1=O ZINC000882179343 647379994 /nfs/dbraw/zinc/37/99/94/647379994.db2.gz QCZPNKXGXBTLMH-JTQLQIEISA-N 0 2 261.281 0.510 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC[C@H]1CNC(=O)c1[nH]ncc1F ZINC000951976669 649575272 /nfs/dbraw/zinc/57/52/72/649575272.db2.gz UODSDHOIALOUSW-SFYZADRCSA-N 0 2 279.275 0.039 20 30 CCEDLN CC(C)CCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120797496 798938883 /nfs/dbraw/zinc/93/88/83/798938883.db2.gz DDMYUPMNZYAZPH-UHFFFAOYSA-N 0 2 250.302 0.793 20 30 CCEDLN CN(CCC(C)(C)C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120943485 798966458 /nfs/dbraw/zinc/96/64/58/798966458.db2.gz FJHUKZYSDYGTHB-UHFFFAOYSA-N 0 2 264.329 0.818 20 30 CCEDLN C#C[C@H](C)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001121268691 799024061 /nfs/dbraw/zinc/02/40/61/799024061.db2.gz VIESTDYHOWRBIB-LURJTMIESA-N 0 2 265.708 0.712 20 30 CCEDLN Cn1ccc(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC001122729007 799290902 /nfs/dbraw/zinc/29/09/02/799290902.db2.gz XBLYLUPZWRIGTC-MRVPVSSYSA-N 0 2 257.253 0.359 20 30 CCEDLN N#C[C@H]1CN(Cc2cccc(-c3nn[nH]n3)c2)CCC1=O ZINC001139853096 799849098 /nfs/dbraw/zinc/84/90/98/799849098.db2.gz DPDRHXXLBRMYPF-LBPRGKRZSA-N 0 2 282.307 0.781 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)N1CCn2nccc21 ZINC001140257194 799894009 /nfs/dbraw/zinc/89/40/09/799894009.db2.gz GNTGQHDRICFXTG-UHFFFAOYSA-N 0 2 269.264 0.824 20 30 CCEDLN CCOC(=O)C(C#N)Nc1ncnc(Cl)c1C#N ZINC001159319687 801790067 /nfs/dbraw/zinc/79/00/67/801790067.db2.gz ANZPQVCXALWBIN-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1ncnc(Cl)c1C#N ZINC001159319687 801790072 /nfs/dbraw/zinc/79/00/72/801790072.db2.gz ANZPQVCXALWBIN-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nccc(OC)c1C#N ZINC001159320732 801791147 /nfs/dbraw/zinc/79/11/47/801791147.db2.gz ZDVAHWLSZYDFPD-VIFPVBQESA-N 0 2 260.253 0.829 20 30 CCEDLN N#Cc1nc(Nc2c(O)[nH]c(=O)[nH]c2=S)ccc1Cl ZINC001160847920 802029453 /nfs/dbraw/zinc/02/94/53/802029453.db2.gz RQKFPOBMJHPWFZ-ZETCQYMHSA-N 0 2 295.711 0.554 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)CCC1=O ZINC001259869931 808789079 /nfs/dbraw/zinc/78/90/79/808789079.db2.gz HQJDZNDFZCGGAX-SSDOTTSWSA-N 0 2 284.259 0.683 20 30 CCEDLN C=CCC[C@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000316257642 804683085 /nfs/dbraw/zinc/68/30/85/804683085.db2.gz FUWFTVPDCHCIKI-JTQLQIEISA-N 0 2 251.286 0.809 20 30 CCEDLN C=CCOC[C@@H](CS(=O)(=O)[O-])OCc1c[nH+]cn1C ZINC001222594307 804920668 /nfs/dbraw/zinc/92/06/68/804920668.db2.gz DXPYXWWSAFOVFB-NSHDSACASA-N 0 2 290.341 0.396 20 30 CCEDLN C=CCOC[C@H](CS(=O)(=O)[O-])Oc1cc[nH+]cc1 ZINC001225291219 805120341 /nfs/dbraw/zinc/12/03/41/805120341.db2.gz PQFBAMNLTHAPIG-LLVKDONJSA-N 0 2 273.310 0.919 20 30 CCEDLN CCCNC(=O)CCNC(O)=C1N=CC=CC1=O ZINC001251850221 807719894 /nfs/dbraw/zinc/71/98/94/807719894.db2.gz ABOGBUQUXMZJNR-VAWYXSNFSA-N 0 2 251.286 0.429 20 30 CCEDLN N#Cc1cc(NS(=O)(=O)CC(F)(F)F)ccn1 ZINC001253113249 808005717 /nfs/dbraw/zinc/00/57/17/808005717.db2.gz FKTISJUOKGOBDM-UHFFFAOYSA-N 0 2 265.216 0.679 20 30 CCEDLN Cn1ncc(NS(=O)(=O)Cc2ccc(C#N)cc2)n1 ZINC001260038419 808837512 /nfs/dbraw/zinc/83/75/12/808837512.db2.gz FROFIJSOGXQSKE-UHFFFAOYSA-N 0 2 277.309 0.629 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@@](C)(F)C2)c(C#N)c1=O ZINC001262697806 809398441 /nfs/dbraw/zinc/39/84/41/809398441.db2.gz ZOZWUWHQZGKVFH-GFCCVEGCSA-N 0 2 266.276 0.274 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1[C@H]2CCCO[C@H]21 ZINC001263414124 809518529 /nfs/dbraw/zinc/51/85/29/809518529.db2.gz QXYURYIDFGJWNZ-KEPMVKOISA-N 0 2 273.292 0.737 20 30 CCEDLN CCn1ccnc1[C@H](C#N)C(=O)[C@@]1(CC)CCNC1=O ZINC001263616399 809541691 /nfs/dbraw/zinc/54/16/91/809541691.db2.gz VXERLIFQDOKBDV-QMTHXVAHSA-N 0 2 274.324 0.996 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)N[C@H]1CC[N@H+]([C@@H](C)COC)C1 ZINC001032827224 818125634 /nfs/dbraw/zinc/12/56/34/818125634.db2.gz NECMYVTUCRFTLH-KKUMJFAQSA-N 0 2 293.411 0.309 20 30 CCEDLN N#C[C@@H](Cc1cccs1)C(=O)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC001177911724 842707691 /nfs/dbraw/zinc/70/76/91/842707691.db2.gz GXQLTDHNULGGJW-YWVKMMECSA-N 0 2 276.317 0.957 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2c(F)cccc2[N+](=O)[O-])c1=O ZINC001189575069 845173733 /nfs/dbraw/zinc/17/37/33/845173733.db2.gz RWAHXYSUWFXNKX-UHFFFAOYSA-N 0 2 290.210 0.504 20 30 CCEDLN CS(=O)(=O)c1ccc(F)c(NS(=O)(=O)CC#N)c1 ZINC001192971904 845957370 /nfs/dbraw/zinc/95/73/70/845957370.db2.gz BKZHVCBMVMVJFU-UHFFFAOYSA-N 0 2 292.313 0.494 20 30 CCEDLN COC(=O)c1ccc(NS(=O)(=O)[C@@H](C)C#N)cn1 ZINC001193106040 845979999 /nfs/dbraw/zinc/97/99/99/845979999.db2.gz JQTNRFBUTYETGU-ZETCQYMHSA-N 0 2 269.282 0.522 20 30 CCEDLN COc1cc(OC)c(NS(=O)(=O)[C@@H](C)C#N)cn1 ZINC001193111153 845980930 /nfs/dbraw/zinc/98/09/30/845980930.db2.gz COSNOYVYNVPOAD-ZETCQYMHSA-N 0 2 271.298 0.753 20 30 CCEDLN Cn1ccnc1CCNC(=O)c1cccc(C#N)c1O ZINC001193658631 846139935 /nfs/dbraw/zinc/13/99/35/846139935.db2.gz CEMJFLFJPGMAGK-UHFFFAOYSA-N 0 2 270.292 0.970 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccccc2N)CCC1=O ZINC001193913847 846182433 /nfs/dbraw/zinc/18/24/33/846182433.db2.gz WDPPTWVJUNBHIY-VIFPVBQESA-N 0 2 279.321 0.372 20 30 CCEDLN C#Cc1nccnc1NS(=O)(=O)Cc1cccnc1 ZINC001197421924 846907682 /nfs/dbraw/zinc/90/76/82/846907682.db2.gz OTFNLEZBVQSFEH-UHFFFAOYSA-N 0 2 274.305 0.795 20 30 CCEDLN C#CC[N@H+]1CC[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@H]21 ZINC001042015071 850557891 /nfs/dbraw/zinc/55/78/91/850557891.db2.gz BOKAJHVJHCWLOE-VXGBXAGGSA-N 0 2 288.351 0.593 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@H]21 ZINC001042015071 850557900 /nfs/dbraw/zinc/55/79/00/850557900.db2.gz BOKAJHVJHCWLOE-VXGBXAGGSA-N 0 2 288.351 0.593 20 30 CCEDLN CC(C)[C@H](C#N)NS(=O)(=O)N=S(C)(C)=O ZINC000903115368 852140891 /nfs/dbraw/zinc/14/08/91/852140891.db2.gz MCRZKTRWHSTTQS-ZETCQYMHSA-N 0 2 253.349 0.097 20 30 CCEDLN C=CC[C@@H](NC(=O)NCC[N@H+]1CCOCC1(C)C)C(=O)[O-] ZINC001119638105 856798420 /nfs/dbraw/zinc/79/84/20/856798420.db2.gz HGXXAEXOIBWHGR-LLVKDONJSA-N 0 2 299.371 0.426 20 30 CCEDLN C=CC[C@@H](NC(=O)NCC[N@@H+]1CCOCC1(C)C)C(=O)[O-] ZINC001119638105 856798425 /nfs/dbraw/zinc/79/84/25/856798425.db2.gz HGXXAEXOIBWHGR-LLVKDONJSA-N 0 2 299.371 0.426 20 30 CCEDLN C=CC(C)(C)C(=O)NCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001480899471 891715176 /nfs/dbraw/zinc/71/51/76/891715176.db2.gz OLJGFTCXMVKHGV-UHFFFAOYSA-N 0 2 267.333 0.271 20 30 CCEDLN C=CC(C)(C)C(=O)NCC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001480899471 891715183 /nfs/dbraw/zinc/71/51/83/891715183.db2.gz OLJGFTCXMVKHGV-UHFFFAOYSA-N 0 2 267.333 0.271 20 30 CCEDLN CC(C)[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(C)(C)O ZINC001421128782 892515772 /nfs/dbraw/zinc/51/57/72/892515772.db2.gz DUQCSOSATJRHKA-VIFPVBQESA-N 0 2 280.328 0.153 20 30 CCEDLN COc1ccc(C)cc1Cn1c(=O)[nH]cc(C#N)c1=O ZINC001421410094 892600201 /nfs/dbraw/zinc/60/02/01/892600201.db2.gz NMNOLULGXAVIGI-UHFFFAOYSA-N 0 2 271.276 0.774 20 30 CCEDLN CC#CCN1CCOC[C@H]1CNC(=O)C(F)C(F)(F)F ZINC001484593499 896490849 /nfs/dbraw/zinc/49/08/49/896490849.db2.gz NPRCDKUKBDANPW-ZJUUUORDSA-N 0 2 296.264 0.727 20 30 CCEDLN CC#CCN1CCOC[C@H]1CNC(=O)[C@H](F)C(F)(F)F ZINC001484593499 896490854 /nfs/dbraw/zinc/49/08/54/896490854.db2.gz NPRCDKUKBDANPW-ZJUUUORDSA-N 0 2 296.264 0.727 20 30 CCEDLN CCOC(=O)c1cnn(C)c1NS(=O)(=O)[C@H](C)C#N ZINC001193106900 900031494 /nfs/dbraw/zinc/03/14/94/900031494.db2.gz ZZGWJULKYRDXSV-SSDOTTSWSA-N 0 2 286.313 0.251 20 30 CCEDLN C[C@H]1C[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)c2nccn21 ZINC001412886924 902332236 /nfs/dbraw/zinc/33/22/36/902332236.db2.gz YIMBNVJSAQDFGS-CBAPKCEASA-N 0 2 286.295 0.260 20 30 CCEDLN N#Cc1ccc(Cn2c(=O)[nH]cc(C#N)c2=O)c(Cl)c1 ZINC001412919298 902356950 /nfs/dbraw/zinc/35/69/50/902356950.db2.gz BLRAFYTTXVCXRR-UHFFFAOYSA-N 0 2 286.678 0.982 20 30 CCEDLN C=CCOCC[N@@H+](C)[C@@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001282371221 904460808 /nfs/dbraw/zinc/46/08/08/904460808.db2.gz FMBDURPJIAYFNT-JTQLQIEISA-N 0 2 296.371 0.676 20 30 CCEDLN C=CCOCC[N@H+](C)[C@@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001282371221 904460811 /nfs/dbraw/zinc/46/08/11/904460811.db2.gz FMBDURPJIAYFNT-JTQLQIEISA-N 0 2 296.371 0.676 20 30 CCEDLN CC#CC[N@@H+](C)CCOCCNC(=O)Cc1c[nH+]cn1C ZINC001283421765 904845043 /nfs/dbraw/zinc/84/50/43/904845043.db2.gz MWIUCLTWSPGKRF-UHFFFAOYSA-N 0 2 292.383 0.051 20 30 CCEDLN CSCCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337780692 921293321 /nfs/dbraw/zinc/29/33/21/921293321.db2.gz DQURPDYQWRVLST-UHFFFAOYSA-N 0 2 268.342 0.500 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@]23C[C@H]2CCCC3)c(C#N)c1=O ZINC001338062385 921354665 /nfs/dbraw/zinc/35/46/65/921354665.db2.gz AWJUFKVZDKXCME-AMIZOPFISA-N 0 2 260.297 0.690 20 30 CCEDLN C[C@H](C#N)C(=O)N(CCNC(=O)c1[nH]ncc1F)C1CC1 ZINC001387526363 909147500 /nfs/dbraw/zinc/14/75/00/909147500.db2.gz HWKBRXNILZJIGE-MRVPVSSYSA-N 0 2 293.302 0.429 20 30 CCEDLN CC(C)C#CC(=O)NCC[N@H+](Cc1n[nH]c(=O)[n-]1)C1CC1 ZINC001317553473 909323613 /nfs/dbraw/zinc/32/36/13/909323613.db2.gz YDAJJOMKIZVOLU-UHFFFAOYSA-N 0 2 291.355 0.250 20 30 CCEDLN CC(C)C#CC(=O)NCC[N@@H+](Cc1n[nH]c(=O)[n-]1)C1CC1 ZINC001317553473 909323628 /nfs/dbraw/zinc/32/36/28/909323628.db2.gz YDAJJOMKIZVOLU-UHFFFAOYSA-N 0 2 291.355 0.250 20 30 CCEDLN N#Cc1ccc(SCc2cc(=O)n3[nH]c(N)nc3n2)nc1 ZINC001318034459 909589845 /nfs/dbraw/zinc/58/98/45/909589845.db2.gz XORVCSUBHFOTGJ-UHFFFAOYSA-N 0 2 299.319 0.559 20 30 CCEDLN CCCC(=O)NCCNC(O)=C1N=CC=CC1=O ZINC001328552611 915269399 /nfs/dbraw/zinc/26/93/99/915269399.db2.gz ZRLPDFXYDKHVDV-VAWYXSNFSA-N 0 2 251.286 0.429 20 30 CCEDLN C=CCCC(=O)N[C@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)CC1(C)C ZINC001330183036 916459209 /nfs/dbraw/zinc/45/92/09/916459209.db2.gz GYUMXIBWSISXRN-JTQLQIEISA-N 0 2 293.371 0.803 20 30 CCEDLN C=CCCC(=O)N[C@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)CC1(C)C ZINC001330183036 916459214 /nfs/dbraw/zinc/45/92/14/916459214.db2.gz GYUMXIBWSISXRN-JTQLQIEISA-N 0 2 293.371 0.803 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC[C@@H]2C(C)(C)C)c(C#N)c1=O ZINC001336822396 921041249 /nfs/dbraw/zinc/04/12/49/921041249.db2.gz BHBOFZBNBOQHHY-SECBINFHSA-N 0 2 262.313 0.570 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1ccnn1C ZINC001342589462 923015063 /nfs/dbraw/zinc/01/50/63/923015063.db2.gz CXMVJFMSIGWSJE-LLVKDONJSA-N 0 2 285.307 0.678 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CO[C@H]1CCOC1 ZINC001344007528 923530267 /nfs/dbraw/zinc/53/02/67/923530267.db2.gz ZOFZVHBEGOXGGF-UWVGGRQHSA-N 0 2 277.280 0.117 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2ccc3c(c2)OCO3)c1=O ZINC001413928115 926925694 /nfs/dbraw/zinc/92/56/94/926925694.db2.gz GCGDHIMQQPLDHO-UHFFFAOYSA-N 0 2 299.242 0.020 20 30 CCEDLN Cc1nn(C)cc1[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363138137 928909060 /nfs/dbraw/zinc/90/90/60/928909060.db2.gz RAFAVCMCTRGSRP-ZETCQYMHSA-N 0 2 288.311 0.160 20 30 CCEDLN CC(C)CC[C@@H](CO)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363740539 929537550 /nfs/dbraw/zinc/53/75/50/929537550.db2.gz CIWNNTPUKUBMIN-VIFPVBQESA-N 0 2 280.328 0.154 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CCC[C@]3(CCOC3)O2)c1=O ZINC001363761234 929550958 /nfs/dbraw/zinc/55/09/58/929550958.db2.gz NDQLIMQKIVPXBT-SMDDNHRTSA-N 0 2 291.307 0.136 20 30 CCEDLN C[N@@H+](Cc1cccc(C#N)c1)CN1C[C@@H](C(=O)[O-])CC1=O ZINC001593761011 954491866 /nfs/dbraw/zinc/49/18/66/954491866.db2.gz JKECLQYMUXXPNY-ZDUSSCGKSA-N 0 2 287.319 0.881 20 30 CCEDLN C[N@H+](Cc1cccc(C#N)c1)CN1C[C@@H](C(=O)[O-])CC1=O ZINC001593761011 954491874 /nfs/dbraw/zinc/49/18/74/954491874.db2.gz JKECLQYMUXXPNY-ZDUSSCGKSA-N 0 2 287.319 0.881 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])[C@H]1CCC2(C[C@H]1F)OCCO2 ZINC001588419924 958196939 /nfs/dbraw/zinc/19/69/39/958196939.db2.gz IBEAACVXKFJSQU-MNOVXSKESA-N 0 2 271.288 0.640 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])[C@H]1CCC2(C[C@H]1F)OCCO2 ZINC001588419924 958196947 /nfs/dbraw/zinc/19/69/47/958196947.db2.gz IBEAACVXKFJSQU-MNOVXSKESA-N 0 2 271.288 0.640 20 30 CCEDLN N#Cc1cnn2c1[nH]c(C[N@H+]1CCC[C@@H]1C(=O)[O-])cc2=O ZINC001574493112 961717288 /nfs/dbraw/zinc/71/72/88/961717288.db2.gz JQHBPUWQXRXHBT-SNVBAGLBSA-N 0 2 287.279 0.356 20 30 CCEDLN N#Cc1cnn2c1[nH]c(C[N@@H+]1CCC[C@@H]1C(=O)[O-])cc2=O ZINC001574493112 961717303 /nfs/dbraw/zinc/71/73/03/961717303.db2.gz JQHBPUWQXRXHBT-SNVBAGLBSA-N 0 2 287.279 0.356 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC001573332472 962835103 /nfs/dbraw/zinc/83/51/03/962835103.db2.gz JZPHVNJVVZCJNN-SNVBAGLBSA-N 0 2 263.297 0.735 20 30 CCEDLN C=C(Cl)C[N@H+]1C[C@H](NC(=O)CNC(=O)[O-])CC[C@@H]1C ZINC001573338597 962877354 /nfs/dbraw/zinc/87/73/54/962877354.db2.gz FCQGGNQWIAYLQT-VHSXEESVSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1C[C@H](NC(=O)CNC(=O)[O-])CC[C@@H]1C ZINC001573338597 962877363 /nfs/dbraw/zinc/87/73/63/962877363.db2.gz FCQGGNQWIAYLQT-VHSXEESVSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@H+]1CCC[C@H](NC(=O)CNC(=O)[O-])C1 ZINC001573338943 962883561 /nfs/dbraw/zinc/88/35/61/962883561.db2.gz KZMASROPKPGSQW-VIFPVBQESA-N 0 2 275.736 0.587 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCC[C@H](NC(=O)CNC(=O)[O-])C1 ZINC001573338943 962883573 /nfs/dbraw/zinc/88/35/73/962883573.db2.gz KZMASROPKPGSQW-VIFPVBQESA-N 0 2 275.736 0.587 20 30 CCEDLN CC[C@@H](CC#N)[NH2+]CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC001595029409 979157496 /nfs/dbraw/zinc/15/74/96/979157496.db2.gz AQABJQILFVKRPD-ONGXEEELSA-N 0 2 255.318 0.494 20 30 CCEDLN C#CC[C@H]([NH2+]Cc1cc(C(=O)OC)no1)C(=O)[O-] ZINC001588422660 983447791 /nfs/dbraw/zinc/44/77/91/983447791.db2.gz MSNZVMUDEZAEQX-QMMMGPOBSA-N 0 2 252.226 0.027 20 30 CCEDLN C#CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1ncc(C(=O)[O-])s1 ZINC001588479387 983519183 /nfs/dbraw/zinc/51/91/83/983519183.db2.gz LUGFTSMGMSDHMK-YUMQZZPRSA-N 0 2 281.337 0.630 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cc(C(=O)[O-])c(C)o1 ZINC001588479590 983520703 /nfs/dbraw/zinc/52/07/03/983520703.db2.gz UYGNJDBCTAZXDW-SECBINFHSA-N 0 2 278.308 0.856 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cc(C(=O)[O-])c(C)o1 ZINC001588479590 983520704 /nfs/dbraw/zinc/52/07/04/983520704.db2.gz UYGNJDBCTAZXDW-SECBINFHSA-N 0 2 278.308 0.856 20 30 CCEDLN C=C[C@@H](C(=O)[O-])n1cc(C[NH+]2CCC(OC)CC2)nn1 ZINC001588671999 983823381 /nfs/dbraw/zinc/82/33/81/983823381.db2.gz MRJCAKAUIFQTKY-LBPRGKRZSA-N 0 2 280.328 0.701 20 30 CCEDLN C=CCCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588782960 984175396 /nfs/dbraw/zinc/17/53/96/984175396.db2.gz QSKBOWIQTOPBJP-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCCCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588782960 984175400 /nfs/dbraw/zinc/17/54/00/984175400.db2.gz QSKBOWIQTOPBJP-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=CCCC[C@H](NC(=O)C[C@H]([NH3+])C(F)F)C(=O)[O-] ZINC001588789639 984199823 /nfs/dbraw/zinc/19/98/23/984199823.db2.gz GWVRRRCNFRGCIR-YUMQZZPRSA-N 0 2 264.272 0.895 20 30 CCEDLN C=CCCOCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588810217 984265693 /nfs/dbraw/zinc/26/56/93/984265693.db2.gz DOTQINFCRLYEJK-SNVBAGLBSA-N 0 2 267.285 0.114 20 30 CCEDLN C=CCCOCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588810217 984265697 /nfs/dbraw/zinc/26/56/97/984265697.db2.gz DOTQINFCRLYEJK-SNVBAGLBSA-N 0 2 267.285 0.114 20 30 CCEDLN C=CCOc1cccc(C[NH+]2CC(O)(C(=O)[O-])C2)c1 ZINC001588872787 984442071 /nfs/dbraw/zinc/44/20/71/984442071.db2.gz JSZLBGXCNSWGIU-UHFFFAOYSA-N 0 2 263.293 0.883 20 30 CCEDLN C[C@H](C#N)C[N@H+](CCc1cn(CC(=O)[O-])nn1)C1CC1 ZINC001589330799 986178057 /nfs/dbraw/zinc/17/80/57/986178057.db2.gz QVAQFCGLAINGRD-SNVBAGLBSA-N 0 2 277.328 0.529 20 30 CCEDLN C[C@H](C#N)C[N@@H+](CCc1cn(CC(=O)[O-])nn1)C1CC1 ZINC001589330799 986178060 /nfs/dbraw/zinc/17/80/60/986178060.db2.gz QVAQFCGLAINGRD-SNVBAGLBSA-N 0 2 277.328 0.529 20 30 CCEDLN C[C@@](O)(C[N@@H+]1CCC[C@@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390461 995122901 /nfs/dbraw/zinc/12/29/01/995122901.db2.gz LYNKPVLVJDWTMM-CABCVRRESA-N 0 2 289.335 0.774 20 30 CCEDLN C[C@@](O)(C[N@H+]1CCC[C@@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390461 995122907 /nfs/dbraw/zinc/12/29/07/995122907.db2.gz LYNKPVLVJDWTMM-CABCVRRESA-N 0 2 289.335 0.774 20 30 CCEDLN COC(=O)c1cc(C[NH+]2CCC(C#N)(C(=O)[O-])CC2)on1 ZINC001598931469 997766471 /nfs/dbraw/zinc/76/64/71/997766471.db2.gz MAZADTOKJUXRPG-UHFFFAOYSA-N 0 2 293.279 0.652 20 30 CCEDLN C=CCN(C(=O)CSc1n[nH]c(=O)[nH]1)[C@H](C)COC ZINC000617582119 365687630 /nfs/dbraw/zinc/68/76/30/365687630.db2.gz GZQPBVQHKGXKKS-MRVPVSSYSA-N 0 2 286.357 0.652 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cnn2c1CCC2 ZINC000601740127 362375488 /nfs/dbraw/zinc/37/54/88/362375488.db2.gz XGWAYWQYXMAKDC-UHFFFAOYSA-N 0 2 282.307 0.976 20 30 CCEDLN Cc1[nH]ncc1CNS(=O)(=O)c1cncc(C#N)c1 ZINC000311930916 137075910 /nfs/dbraw/zinc/07/59/10/137075910.db2.gz GHXFJYOYZAXYPZ-UHFFFAOYSA-N 0 2 277.309 0.463 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)[nH]c1C#N ZINC000045579445 348338433 /nfs/dbraw/zinc/33/84/33/348338433.db2.gz ZPLRZEUHLUZJFT-ZETCQYMHSA-N 0 2 284.279 0.102 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2cncnc2)cn1 ZINC000231773411 352133750 /nfs/dbraw/zinc/13/37/50/352133750.db2.gz FRZWLKCVFQEQPV-UHFFFAOYSA-N 0 2 261.266 0.544 20 30 CCEDLN C#CC[N@@H+](C)CCCNC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000296168250 353934582 /nfs/dbraw/zinc/93/45/82/353934582.db2.gz BGFNGIUUWIGSOQ-CYBMUJFWSA-N 0 2 277.372 0.526 20 30 CCEDLN C=C[C@H](C(=O)OC)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000588973854 359354309 /nfs/dbraw/zinc/35/43/09/359354309.db2.gz JUECWFXSVVDDPC-RKDXNWHRSA-N 0 2 266.301 0.417 20 30 CCEDLN N#CC1(CC(=O)N=c2cc(C(N)=O)[nH][nH]2)CCCCC1 ZINC000597398823 361086956 /nfs/dbraw/zinc/08/69/56/361086956.db2.gz MGAITFOWECVBAH-UHFFFAOYSA-N 0 2 275.312 0.733 20 30 CCEDLN N#Cc1cc(NCc2nn[nH]n2)nc2ccc([N+](=O)[O-])cc12 ZINC000615492974 364978027 /nfs/dbraw/zinc/97/80/27/364978027.db2.gz VETUOJKIWDZCPX-UHFFFAOYSA-N 0 2 296.250 0.562 20 30 CCEDLN N#Cc1cc(=NCc2nn[nH]n2)[nH]c2ccc([N+](=O)[O-])cc12 ZINC000615492974 364978035 /nfs/dbraw/zinc/97/80/35/364978035.db2.gz VETUOJKIWDZCPX-UHFFFAOYSA-N 0 2 296.250 0.562 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC[C@@H](O)C(C)C)cc1C#N ZINC000134218005 284849371 /nfs/dbraw/zinc/84/93/71/284849371.db2.gz YVSKKZCCWMPJQO-SNVBAGLBSA-N 0 2 295.364 0.715 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187015186 260026008 /nfs/dbraw/zinc/02/60/08/260026008.db2.gz CJKAQMKDMTUUEA-SSDOTTSWSA-N 0 2 269.330 0.611 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1ccn(CCOC)n1 ZINC000190711888 388997460 /nfs/dbraw/zinc/99/74/60/388997460.db2.gz CRYHSVZPJHNGHX-SNVBAGLBSA-N 0 2 253.302 0.196 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CCC(F)(C#N)CC2)s1 ZINC000359343179 389171594 /nfs/dbraw/zinc/17/15/94/389171594.db2.gz AVXLTIZKNYHCDA-UHFFFAOYSA-N 0 2 283.332 0.398 20 30 CCEDLN C[C@@](C#N)(NC(=O)CSc1n[nH]c(=O)[nH]1)C1CC1 ZINC000187645738 260043238 /nfs/dbraw/zinc/04/32/38/260043238.db2.gz FOXHHHGBXDNRLB-JTQLQIEISA-N 0 2 267.314 0.411 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc(C(N)=O)c2)c1C#N ZINC000431690781 389864739 /nfs/dbraw/zinc/86/47/39/389864739.db2.gz LCJTXTCOPGRGJE-UHFFFAOYSA-N 0 2 269.264 0.363 20 30 CCEDLN C=C(C)[C@H]1OCC[C@@H]1CNC(=O)Cc1n[nH]c(=NC)s1 ZINC000437526632 389993894 /nfs/dbraw/zinc/99/38/94/389993894.db2.gz SABRUCSRMUXDQA-BXKDBHETSA-N 0 2 296.396 0.642 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)NC(=O)/C=C\C2CC2)c1 ZINC000493247247 390121541 /nfs/dbraw/zinc/12/15/41/390121541.db2.gz CKZMYTXIQBSJSD-ARJAWSKDSA-N 0 2 277.305 0.724 20 30 CCEDLN CCCN(CCC)C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000579352506 390164223 /nfs/dbraw/zinc/16/42/23/390164223.db2.gz DRKPZPFNUVJAFP-UHFFFAOYSA-N 0 2 278.312 0.057 20 30 CCEDLN CCOC(=O)N[C@H](C(=O)N=c1[nH][nH]c(C)c1C#N)C(C)C ZINC000497263788 390446076 /nfs/dbraw/zinc/44/60/76/390446076.db2.gz LCTOTIQCKIKWAC-JTQLQIEISA-N 0 2 293.327 0.721 20 30 CCEDLN C=C[C@@](C)(O)C(=O)N=c1nc(C2(C)CC2)[nH]s1 ZINC000529700806 390852790 /nfs/dbraw/zinc/85/27/90/390852790.db2.gz LHVWINBOLBWTNJ-LLVKDONJSA-N 0 2 253.327 0.887 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn(-c3cccnc3)c2)c1C#N ZINC000357266685 144076689 /nfs/dbraw/zinc/07/66/89/144076689.db2.gz YJMHJKUXSGYSLV-UHFFFAOYSA-N 0 2 293.290 0.845 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650816267 397765310 /nfs/dbraw/zinc/76/53/10/397765310.db2.gz PZZAIOIONIWTFZ-SECBINFHSA-N 0 2 278.312 0.178 20 30 CCEDLN COC(=O)[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)OC ZINC000291806209 263125683 /nfs/dbraw/zinc/12/56/83/263125683.db2.gz CHQJNBDOWOZKDA-XXLSNGBASA-N 0 2 282.252 0.907 20 30 CCEDLN C=CCCOCCNC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000119439716 267335462 /nfs/dbraw/zinc/33/54/62/267335462.db2.gz ATQZCRMECJEHJO-UHFFFAOYSA-N 0 2 290.323 0.996 20 30 CCEDLN CCn1cc[nH+]c1/C=C\C(=O)[N-]S(=O)(=O)CCCC#N ZINC000492471667 332399063 /nfs/dbraw/zinc/39/90/63/332399063.db2.gz JOUDPANJRZXEKC-WAYWQWQTSA-N 0 2 296.352 0.666 20 30 CCEDLN CCC[C@H](C#N)NC(=O)Cc1n[nH]c(=NC)s1 ZINC000544735729 333944781 /nfs/dbraw/zinc/94/47/81/333944781.db2.gz ASCOMXKICUQKNJ-SSDOTTSWSA-N 0 2 253.331 0.353 20 30 CCEDLN N#CC1(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)CCC1 ZINC000551930717 334266664 /nfs/dbraw/zinc/26/66/64/334266664.db2.gz DQIYOLVPWIWXAQ-UHFFFAOYSA-N 0 2 275.312 0.910 20 30 CCEDLN N#Cc1c(F)cccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000427260685 534764193 /nfs/dbraw/zinc/76/41/93/534764193.db2.gz PBUKTIQGMMZURQ-UHFFFAOYSA-N 0 2 261.216 0.451 20 30 CCEDLN CCCC(=O)N1CCC[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330044706 527894332 /nfs/dbraw/zinc/89/43/32/527894332.db2.gz HSXCMVXXXOROMU-MRVPVSSYSA-N 0 2 281.316 0.758 20 30 CCEDLN Cc1cnn(C)c1C=CC(=O)c1c(O)cc(C)oc1=O ZINC000794692013 581383655 /nfs/dbraw/zinc/38/36/55/581383655.db2.gz SPRGXTVDHODRAP-ZFDPJTLLSA-N 0 2 274.276 0.957 20 30 CCEDLN Cc1ccc(C#N)cc1S(=O)(=O)Nc1cnnn1C ZINC000788206017 581485362 /nfs/dbraw/zinc/48/53/62/581485362.db2.gz SQAMZHUXNOIEOY-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN Cc1nnc(NN=Cc2cnn3cccnc23)[nH]c1=O ZINC000755524279 581643830 /nfs/dbraw/zinc/64/38/30/581643830.db2.gz MLORDHWLUKEING-UHFFFAOYSA-N 0 2 270.256 0.374 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738620681 581701320 /nfs/dbraw/zinc/70/13/20/581701320.db2.gz WFGPWWRGCPJSMF-JTNHKYCSSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738620681 581701323 /nfs/dbraw/zinc/70/13/23/581701323.db2.gz WFGPWWRGCPJSMF-JTNHKYCSSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736348551 581746687 /nfs/dbraw/zinc/74/66/87/581746687.db2.gz ALBIZFVFEWXXMX-MFKMUULPSA-N 0 2 267.329 0.590 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736348551 581746689 /nfs/dbraw/zinc/74/66/89/581746689.db2.gz ALBIZFVFEWXXMX-MFKMUULPSA-N 0 2 267.329 0.590 20 30 CCEDLN C#CCNC(=O)[C@H](C)OC(=O)c1cc(F)c(O)c(F)c1 ZINC000759544321 581805416 /nfs/dbraw/zinc/80/54/16/581805416.db2.gz CWSJCOORTDEMMI-ZETCQYMHSA-N 0 2 283.230 0.965 20 30 CCEDLN C=CCCO[C@H](C)C(=O)NCCc1n[nH]c(=S)o1 ZINC000773108206 581908932 /nfs/dbraw/zinc/90/89/32/581908932.db2.gz ZCYWXXYFYDVORR-MRVPVSSYSA-N 0 2 271.342 0.998 20 30 CCEDLN C=CCCO[C@H](C)C(=O)NCCC1N=NC(=S)O1 ZINC000773108206 581908936 /nfs/dbraw/zinc/90/89/36/581908936.db2.gz ZCYWXXYFYDVORR-MRVPVSSYSA-N 0 2 271.342 0.998 20 30 CCEDLN C#CCCc1noc(Cn2[nH]cc3c(=O)ncnc2-3)n1 ZINC000762015750 581928368 /nfs/dbraw/zinc/92/83/68/581928368.db2.gz CPGVXAOSBREMRQ-UHFFFAOYSA-N 0 2 270.252 0.068 20 30 CCEDLN CON=Cc1ccc(C(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000774875615 582000062 /nfs/dbraw/zinc/00/00/62/582000062.db2.gz NKGKJYJWOXWVKU-UHFFFAOYSA-N 0 2 276.252 0.848 20 30 CCEDLN N#Cc1ccc(CC(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000774940039 582004210 /nfs/dbraw/zinc/00/42/10/582004210.db2.gz RIPPKPZMNYVTBH-UHFFFAOYSA-N 0 2 258.237 0.668 20 30 CCEDLN CC(C)S(=O)(=O)NN=Cc1cc([N+](=O)[O-])ccc1O ZINC000749749248 582020336 /nfs/dbraw/zinc/02/03/36/582020336.db2.gz YIMAXYHRWUPREY-UHFFFAOYSA-N 0 2 287.297 0.962 20 30 CCEDLN N#C[C@H]1CSCCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000775571983 582029580 /nfs/dbraw/zinc/02/95/80/582029580.db2.gz MXQLALMXGGHJNG-NKWVEPMBSA-N 0 2 284.366 0.010 20 30 CCEDLN N#Cc1cccc(OCC[N@@H+]2CCO[C@H](C(=O)[O-])C2)c1 ZINC000738433832 582048984 /nfs/dbraw/zinc/04/89/84/582048984.db2.gz LZLYSPHLLMKEOO-ZDUSSCGKSA-N 0 2 276.292 0.722 20 30 CCEDLN N#Cc1cccc(OCC[N@H+]2CCO[C@H](C(=O)[O-])C2)c1 ZINC000738433832 582048986 /nfs/dbraw/zinc/04/89/86/582048986.db2.gz LZLYSPHLLMKEOO-ZDUSSCGKSA-N 0 2 276.292 0.722 20 30 CCEDLN N#Cc1c[nH]c(C(=O)NCCc2n[nH]c(=S)o2)c1 ZINC000776541500 582076562 /nfs/dbraw/zinc/07/65/62/582076562.db2.gz ACWUQRAKUXTCCC-UHFFFAOYSA-N 0 2 263.282 0.531 20 30 CCEDLN N#Cc1c[nH]c(C(=O)NCCC2N=NC(=S)O2)c1 ZINC000776541500 582076564 /nfs/dbraw/zinc/07/65/64/582076564.db2.gz ACWUQRAKUXTCCC-UHFFFAOYSA-N 0 2 263.282 0.531 20 30 CCEDLN CC[S@](C)(=O)=NS(=O)(=O)N[C@@H](C#N)C(C)C ZINC000906065954 616021716 /nfs/dbraw/zinc/02/17/16/616021716.db2.gz WAEAQHWPYDEYPE-AYVTZFPOSA-N 0 2 267.376 0.487 20 30 CCEDLN N#Cc1ccc([C@@H](O)C[NH+]2CCN(C(=O)[O-])CC2)cc1 ZINC000831122803 604413601 /nfs/dbraw/zinc/41/36/01/604413601.db2.gz SFQNSVBTPYBTBK-ZDUSSCGKSA-N 0 2 275.308 0.887 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C(=O)OC ZINC000837949463 613040477 /nfs/dbraw/zinc/04/04/77/613040477.db2.gz WRTIQCWSGDYDFE-PHDIDXHHSA-N 0 2 255.167 0.568 20 30 CCEDLN C#CC[C@@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000837949463 613040475 /nfs/dbraw/zinc/04/04/75/613040475.db2.gz WRTIQCWSGDYDFE-PHDIDXHHSA-N 0 2 255.167 0.568 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825642026 613294162 /nfs/dbraw/zinc/29/41/62/613294162.db2.gz DFQBXKWCESJJPO-QWHCGFSZSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825642026 613294164 /nfs/dbraw/zinc/29/41/64/613294164.db2.gz DFQBXKWCESJJPO-QWHCGFSZSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910291590 613359030 /nfs/dbraw/zinc/35/90/30/613359030.db2.gz JYFCQPJHNKXGRN-QWRGUYRKSA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000798038598 613361845 /nfs/dbraw/zinc/36/18/45/613361845.db2.gz HZZYGOANYXWFAU-YWVKMMECSA-N 0 2 297.380 0.640 20 30 CCEDLN C=CC(C)(C)CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000836828884 613447863 /nfs/dbraw/zinc/44/78/63/613447863.db2.gz QBLLCZZMBQDADQ-ZETCQYMHSA-N 0 2 255.343 0.871 20 30 CCEDLN C=C[C@H](C)ONC(=O)CS[C@@H]1CCS(=O)(=O)C1 ZINC000846544862 613484156 /nfs/dbraw/zinc/48/41/56/613484156.db2.gz ZJDKBZQQPJJJDJ-DTWKUNHWSA-N 0 2 279.383 0.529 20 30 CCEDLN C=CCCONC(=O)CSCC(=O)N1CCOCC1 ZINC000856028443 613576833 /nfs/dbraw/zinc/57/68/33/613576833.db2.gz IBJMUOCUOJYDNS-UHFFFAOYSA-N 0 2 288.369 0.202 20 30 CCEDLN CC#CCS(=O)(=O)[N-]C(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845543673 613646149 /nfs/dbraw/zinc/64/61/49/613646149.db2.gz DNLSKIIFYJLIGA-UHFFFAOYSA-N 0 2 295.364 0.231 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1[nH+]cc2n1CCCC2 ZINC000870140433 613855050 /nfs/dbraw/zinc/85/50/50/613855050.db2.gz HVZCFLQMZBUJPM-LLVKDONJSA-N 0 2 272.308 0.844 20 30 CCEDLN CC(C)NC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850761907 613934285 /nfs/dbraw/zinc/93/42/85/613934285.db2.gz SSHHMBHWFDDXQS-SECBINFHSA-N 0 2 260.297 0.676 20 30 CCEDLN CCOCCC/N=C1/NC(=O)[C@@H](CC(=O)NC)S1 ZINC000914582455 615236680 /nfs/dbraw/zinc/23/66/80/615236680.db2.gz ZMWSQZSNGLNZMV-MRVPVSSYSA-N 0 2 273.358 0.137 20 30 CCEDLN CN1CCC[C@@H]([NH2+][C@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830934303 616190950 /nfs/dbraw/zinc/19/09/50/616190950.db2.gz DZJQVWOEYHUCKQ-OLZOCXBDSA-N 0 2 287.319 0.894 20 30 CCEDLN CN1CC[C@@H]([NH2+][C@@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830927921 616280396 /nfs/dbraw/zinc/28/03/96/616280396.db2.gz FCZRZYDSPWBBCR-VXGBXAGGSA-N 0 2 273.292 0.504 20 30 CCEDLN COC[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(N)=O ZINC000132971160 617045905 /nfs/dbraw/zinc/04/59/05/617045905.db2.gz LTQSTOHFHGUNNE-DHIBQTOVSA-N 0 2 267.241 0.220 20 30 CCEDLN C[C@@H]1CO[C@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1 ZINC000892863826 623856687 /nfs/dbraw/zinc/85/66/87/623856687.db2.gz OEAGKSLUVQSTPK-AEJSXWLSSA-N 0 2 261.281 0.737 20 30 CCEDLN N#Cc1c(F)cccc1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000778361188 640415740 /nfs/dbraw/zinc/41/57/40/640415740.db2.gz VLHZBTFUBSWOTL-UHFFFAOYSA-N 0 2 262.200 0.878 20 30 CCEDLN N#C[C@H](C(=O)NC1CCCCC1)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000842287335 642889569 /nfs/dbraw/zinc/88/95/69/642889569.db2.gz ANTVULVASKGZFS-OUAUKWLOSA-N 0 2 279.296 0.809 20 30 CCEDLN COC(=O)[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2O)CCN1C ZINC001233386900 806052354 /nfs/dbraw/zinc/05/23/54/806052354.db2.gz MTOOOWWTXLDVRD-ZDUSSCGKSA-N 0 2 289.335 0.553 20 30 CCEDLN COC(=O)[C@@H]1C[N@H+](Cc2ccc(C#N)cc2[O-])CCN1C ZINC001233386900 806052364 /nfs/dbraw/zinc/05/23/64/806052364.db2.gz MTOOOWWTXLDVRD-ZDUSSCGKSA-N 0 2 289.335 0.553 20 30 CCEDLN N#CCNC[C@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001267040012 791472825 /nfs/dbraw/zinc/47/28/25/791472825.db2.gz ACQHTWLWCAUPLL-HTQZYQBOSA-N 0 2 267.226 0.848 20 30 CCEDLN N#CCNC[C@H]1CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001267040012 791472837 /nfs/dbraw/zinc/47/28/37/791472837.db2.gz ACQHTWLWCAUPLL-HTQZYQBOSA-N 0 2 267.226 0.848 20 30 CCEDLN C=C1O[C@@H](C)C(=O)C1Oc1c(C(=O)OC)nc(C)[nH]c1=O ZINC001234564805 806274139 /nfs/dbraw/zinc/27/41/39/806274139.db2.gz QKJLSFUOWBFWJP-YFKPBYRVSA-N 0 2 294.263 0.875 20 30 CCEDLN N#Cc1ccnc(C(=O)NCCc2n[nH]c(=S)o2)c1 ZINC001138524583 799737939 /nfs/dbraw/zinc/73/79/39/799737939.db2.gz DQZKTACHVRDSGS-UHFFFAOYSA-N 0 2 275.293 0.597 20 30 CCEDLN N#Cc1ncc(NS(=O)(=O)c2cncc(N)c2)cc1F ZINC001203055197 799927465 /nfs/dbraw/zinc/92/74/65/799927465.db2.gz JOMQPCIHHLNCAW-UHFFFAOYSA-N 0 2 293.283 0.870 20 30 CCEDLN C=C[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1 ZINC001151368138 800419967 /nfs/dbraw/zinc/41/99/67/800419967.db2.gz CPJYAVBIHJFPFI-WDEREUQCSA-N 0 2 288.307 0.457 20 30 CCEDLN COCC#CC[N@H+](C)CCN(C)C(=O)Cn1ccnc1C ZINC001268257635 812425517 /nfs/dbraw/zinc/42/55/17/812425517.db2.gz UDBYSFPIGLRKPK-UHFFFAOYSA-N 0 2 292.383 0.232 20 30 CCEDLN C#C[C@@H](Oc1[nH]c(=O)nc2nc[nH]c21)C(=O)OCC ZINC001227068630 805319742 /nfs/dbraw/zinc/31/97/42/805319742.db2.gz BLDCATYDKFWQPU-ZCFIWIBFSA-N 0 2 262.225 0.002 20 30 CCEDLN C=CC(C)(C)C(=O)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001228631184 805461548 /nfs/dbraw/zinc/46/15/48/805461548.db2.gz GBIQNYRJUMOIKB-UHFFFAOYSA-N 0 2 293.371 0.803 20 30 CCEDLN C#C[C@H](Oc1cc(O)cc(O)c1[N+](=O)[O-])C(=O)OCC ZINC001228972832 805494569 /nfs/dbraw/zinc/49/45/69/805494569.db2.gz DQYILEYZDKDSPJ-VIFPVBQESA-N 0 2 281.220 0.950 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2cccs2)CCC1=O ZINC001250905127 807622821 /nfs/dbraw/zinc/62/28/21/807622821.db2.gz RCUYWOIGOJAASA-QMMMGPOBSA-N 0 2 270.335 0.851 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCC1=O ZINC001251639335 807692366 /nfs/dbraw/zinc/69/23/66/807692366.db2.gz XRGJVLLIZSJFGP-SECBINFHSA-N 0 2 282.296 0.929 20 30 CCEDLN CCn1cc(S(=O)(=O)Nc2cnc(C#N)nc2)cn1 ZINC001259832683 808782788 /nfs/dbraw/zinc/78/27/88/808782788.db2.gz RLUYHSYNCDKGPZ-UHFFFAOYSA-N 0 2 278.297 0.365 20 30 CCEDLN N#Cc1ccc(C(F)(F)F)nc1NS(N)(=O)=O ZINC001260074795 808840659 /nfs/dbraw/zinc/84/06/59/808840659.db2.gz PTERAOBQJRUPKX-UHFFFAOYSA-N 0 2 266.204 0.587 20 30 CCEDLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1cnc(C#N)nc1 ZINC001260105649 808852663 /nfs/dbraw/zinc/85/26/63/808852663.db2.gz MOHZQLNUIMQQDZ-UHFFFAOYSA-N 0 2 292.324 0.499 20 30 CCEDLN C=CC(C)(C)C(=O)N[C@@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001269156050 813243564 /nfs/dbraw/zinc/24/35/64/813243564.db2.gz KILKYTBTOCPGAT-SECBINFHSA-N 0 2 279.344 0.413 20 30 CCEDLN N#CCCN1CC(Oc2nc3nc[nH]c3c(=S)[nH]2)C1 ZINC001226784735 814145160 /nfs/dbraw/zinc/14/51/60/814145160.db2.gz IDVOSJWOQQOJLN-UHFFFAOYSA-N 0 2 276.325 0.618 20 30 CCEDLN CC#CC[N@H+]1CC[C@@H](N(C)C(=O)Cn2cc[nH+]c2C)C1 ZINC001033669283 818877365 /nfs/dbraw/zinc/87/73/65/818877365.db2.gz QDYCQYSGKXEFDA-CQSZACIVSA-N 0 2 274.368 0.748 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccsc1 ZINC001185405431 844413854 /nfs/dbraw/zinc/41/38/54/844413854.db2.gz FNRFHHHQEWJOJS-QMMMGPOBSA-N 0 2 274.323 0.482 20 30 CCEDLN CC(=O)Nc1cncc(NS(=O)(=O)[C@H](C)C#N)c1 ZINC001193111459 845980509 /nfs/dbraw/zinc/98/05/09/845980509.db2.gz IAUYDZJSIHBEQH-SSDOTTSWSA-N 0 2 268.298 0.694 20 30 CCEDLN Cc1cc(N(C(=N)N)C(=O)c2cccc(C#N)c2O)n[nH]1 ZINC001193660642 846140437 /nfs/dbraw/zinc/14/04/37/846140437.db2.gz ZUABNBTVUZYQDK-UHFFFAOYSA-N 0 2 284.279 0.836 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2ccnc(C#N)c2)n1C ZINC001198354130 847102289 /nfs/dbraw/zinc/10/22/89/847102289.db2.gz ODPCPAXFCZFYAC-UHFFFAOYSA-N 0 2 277.309 0.218 20 30 CCEDLN C#CC[N@H+]1CC[C@@H]2CCN(C(=O)CCn3cc[nH+]c3)C[C@@H]21 ZINC001042173120 850587957 /nfs/dbraw/zinc/58/79/57/850587957.db2.gz LVURTAMNOWHJMJ-CABCVRRESA-N 0 2 286.379 0.829 20 30 CCEDLN C#CC[N@H+]1CC[C@H]2[C@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422326 852264497 /nfs/dbraw/zinc/26/44/97/852264497.db2.gz HTWPHVKTXJCPPH-NEPJUHHUSA-N 0 2 288.351 0.736 20 30 CCEDLN C#CC[N@@H+]1CC[C@H]2[C@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422326 852264509 /nfs/dbraw/zinc/26/45/09/852264509.db2.gz HTWPHVKTXJCPPH-NEPJUHHUSA-N 0 2 288.351 0.736 20 30 CCEDLN C=C[C@@H](CC)CC(=O)N(C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001323970462 912605911 /nfs/dbraw/zinc/60/59/11/912605911.db2.gz UXIBXDROPRDCQT-JTQLQIEISA-N 0 2 293.371 0.755 20 30 CCEDLN C=CCNC(=O)Cc1noc(C(=O)Nc2cc(C)on2)n1 ZINC001326488682 913984344 /nfs/dbraw/zinc/98/43/44/913984344.db2.gz AKYFIDGWZDQHJE-UHFFFAOYSA-N 0 2 291.267 0.463 20 30 CCEDLN C[C@H](CNC(=O)C(F)C(F)(F)F)N(C)CC#N ZINC001485305205 896950354 /nfs/dbraw/zinc/95/03/54/896950354.db2.gz ASKHSQDHRQAJII-RNFRBKRXSA-N 0 2 255.215 0.847 20 30 CCEDLN C[C@H](CNC(=O)[C@@H](F)C(F)(F)F)N(C)CC#N ZINC001485305205 896950361 /nfs/dbraw/zinc/95/03/61/896950361.db2.gz ASKHSQDHRQAJII-RNFRBKRXSA-N 0 2 255.215 0.847 20 30 CCEDLN C=CCOCC[N@@H+](C)[C@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001282371222 904460142 /nfs/dbraw/zinc/46/01/42/904460142.db2.gz FMBDURPJIAYFNT-SNVBAGLBSA-N 0 2 296.371 0.676 20 30 CCEDLN C=CCOCC[N@H+](C)[C@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001282371222 904460152 /nfs/dbraw/zinc/46/01/52/904460152.db2.gz FMBDURPJIAYFNT-SNVBAGLBSA-N 0 2 296.371 0.676 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCC[C@@H]3C[C@@H]32)c(C#N)c1=O ZINC001337191653 921212968 /nfs/dbraw/zinc/21/29/68/921212968.db2.gz KAPZGVOXAIHTQW-KHQFGBGNSA-N 0 2 260.297 0.546 20 30 CCEDLN N#Cc1ccnc(SCc2cc(=O)n3[nH]c(N)nc3n2)c1 ZINC001337922553 921303492 /nfs/dbraw/zinc/30/34/92/921303492.db2.gz YHTMVMLUPAWYMO-UHFFFAOYSA-N 0 2 299.319 0.559 20 30 CCEDLN C=CCC1(C(=O)NCC[N@@H+](C)Cc2n[nH]c(=O)[n-]2)CCC1 ZINC001492399402 907905683 /nfs/dbraw/zinc/90/56/83/907905683.db2.gz HAVSXFQGFPGZOF-UHFFFAOYSA-N 0 2 293.371 0.805 20 30 CCEDLN C=CCC1(C(=O)NCC[N@H+](C)Cc2n[nH]c(=O)[n-]2)CCC1 ZINC001492399402 907905688 /nfs/dbraw/zinc/90/56/88/907905688.db2.gz HAVSXFQGFPGZOF-UHFFFAOYSA-N 0 2 293.371 0.805 20 30 CCEDLN C#CC[C@@H](NC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625715 918324257 /nfs/dbraw/zinc/32/42/57/918324257.db2.gz YXRIIBOCLKFJAL-SKDRFNHKSA-N 0 2 290.323 0.383 20 30 CCEDLN C#CC[C@@H](NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625715 918324277 /nfs/dbraw/zinc/32/42/77/918324277.db2.gz YXRIIBOCLKFJAL-SKDRFNHKSA-N 0 2 290.323 0.383 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001416031490 920898854 /nfs/dbraw/zinc/89/88/54/920898854.db2.gz PTLFKOYSBFNXAT-FSPLSTOPSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001416031490 920898865 /nfs/dbraw/zinc/89/88/65/920898865.db2.gz PTLFKOYSBFNXAT-FSPLSTOPSA-N 0 2 281.209 0.373 20 30 CCEDLN Cc1nnn(NC(=O)c2[nH]c(=O)c(C#N)cc2C)c1C ZINC001419118652 922640916 /nfs/dbraw/zinc/64/09/16/922640916.db2.gz PVDONHSKTGSWKA-UHFFFAOYSA-N 0 2 272.268 0.560 20 30 CCEDLN COc1ccc(CC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)nc1 ZINC001342893061 923126072 /nfs/dbraw/zinc/12/60/72/923126072.db2.gz BFDIUANCGKQIQE-GFCCVEGCSA-N 0 2 298.302 0.958 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CO[C@H]1CCOC1 ZINC001344007529 923529477 /nfs/dbraw/zinc/52/94/77/923529477.db2.gz ZOFZVHBEGOXGGF-VHSXEESVSA-N 0 2 277.280 0.117 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CC1OCCO1 ZINC001344043093 923536938 /nfs/dbraw/zinc/53/69/38/923536938.db2.gz GJLYRLCZAQQZOP-QMMMGPOBSA-N 0 2 263.253 0.075 20 30 CCEDLN COC(=O)CC[N@H+](CC(=O)[O-])Cc1cccc(C#N)n1 ZINC001593842239 955376861 /nfs/dbraw/zinc/37/68/61/955376861.db2.gz VHOQSZRWKYGROK-UHFFFAOYSA-N 0 2 277.280 0.403 20 30 CCEDLN COC(=O)CC[N@@H+](CC(=O)[O-])Cc1cccc(C#N)n1 ZINC001593842239 955376877 /nfs/dbraw/zinc/37/68/77/955376877.db2.gz VHOQSZRWKYGROK-UHFFFAOYSA-N 0 2 277.280 0.403 20 30 CCEDLN N#CCCNC(=O)C[N@H+]1CCc2c(cccc2C(=O)[O-])C1 ZINC000124565572 958536388 /nfs/dbraw/zinc/53/63/88/958536388.db2.gz JCZKQNCQMUMOAO-UHFFFAOYSA-N 0 2 287.319 0.773 20 30 CCEDLN N#CCCNC(=O)C[N@@H+]1CCc2c(cccc2C(=O)[O-])C1 ZINC000124565572 958536400 /nfs/dbraw/zinc/53/64/00/958536400.db2.gz JCZKQNCQMUMOAO-UHFFFAOYSA-N 0 2 287.319 0.773 20 30 CCEDLN N#Cc1cnn2c1[nH]c(C[N@H+]1CCC[C@H]1C(=O)[O-])cc2=O ZINC001574493111 961717737 /nfs/dbraw/zinc/71/77/37/961717737.db2.gz JQHBPUWQXRXHBT-JTQLQIEISA-N 0 2 287.279 0.356 20 30 CCEDLN N#Cc1cnn2c1[nH]c(C[N@@H+]1CCC[C@H]1C(=O)[O-])cc2=O ZINC001574493111 961717749 /nfs/dbraw/zinc/71/77/49/961717749.db2.gz JQHBPUWQXRXHBT-JTQLQIEISA-N 0 2 287.279 0.356 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N1CC[NH2+][C@H](c2cn[nH]c2)C1 ZINC001573333054 962849184 /nfs/dbraw/zinc/84/91/84/962849184.db2.gz WJICGNNEFJTAPS-NSHDSACASA-N 0 2 278.312 0.304 20 30 CCEDLN C=C(Cl)C[N@H+](C)[C@H](C)CNC(=O)CNC(=O)[O-] ZINC001573339632 962893491 /nfs/dbraw/zinc/89/34/91/962893491.db2.gz UMYFJRXEGWVCID-MRVPVSSYSA-N 0 2 263.725 0.443 20 30 CCEDLN C=C(Cl)C[N@@H+](C)[C@H](C)CNC(=O)CNC(=O)[O-] ZINC001573339632 962893487 /nfs/dbraw/zinc/89/34/87/962893487.db2.gz UMYFJRXEGWVCID-MRVPVSSYSA-N 0 2 263.725 0.443 20 30 CCEDLN C=C(Cl)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CNC(=O)[O-])C2 ZINC001573343237 962901779 /nfs/dbraw/zinc/90/17/79/962901779.db2.gz CAVIRQWLYYGGRY-BBBLOLIVSA-N 0 2 287.747 0.728 20 30 CCEDLN C=C(Cl)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CNC(=O)[O-])C2 ZINC001573343237 962901789 /nfs/dbraw/zinc/90/17/89/962901789.db2.gz CAVIRQWLYYGGRY-BBBLOLIVSA-N 0 2 287.747 0.728 20 30 CCEDLN C#CC[C@@H]([NH2+]Cc1cc(C(=O)OC)no1)C(=O)[O-] ZINC001588422659 983447520 /nfs/dbraw/zinc/44/75/20/983447520.db2.gz MSNZVMUDEZAEQX-MRVPVSSYSA-N 0 2 252.226 0.027 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@@H](Cn2cc[nH+]c2)C(=O)[O-])cn1 ZINC001588510873 983557577 /nfs/dbraw/zinc/55/75/77/983557577.db2.gz NEEPBBVDFDMSEE-LBPRGKRZSA-N 0 2 284.275 0.143 20 30 CCEDLN C=C[C@H](C(=O)[O-])[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1 ZINC001588669825 983815696 /nfs/dbraw/zinc/81/56/96/983815696.db2.gz QQDFIOCWGCHTBA-CYBMUJFWSA-N 0 2 289.335 0.547 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC001588731601 984009075 /nfs/dbraw/zinc/00/90/75/984009075.db2.gz LCTGOKASNLINNI-QWRGUYRKSA-N 0 2 266.301 0.008 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC001588731601 984009082 /nfs/dbraw/zinc/00/90/82/984009082.db2.gz LCTGOKASNLINNI-QWRGUYRKSA-N 0 2 266.301 0.008 20 30 CCEDLN C=CCN1CC[C@@H]([NH2+][C@@H](C(=O)[O-])c2cccc(O)c2)C1=O ZINC001588839056 984344332 /nfs/dbraw/zinc/34/43/32/984344332.db2.gz NULUAIGGYVYYOV-CHWSQXEVSA-N 0 2 290.319 0.894 20 30 CCEDLN C[C@@H]1C[NH+](Cc2cnc(C(=O)[O-])cn2)C[C@@H](C)N1CC#N ZINC001594548044 986235226 /nfs/dbraw/zinc/23/52/26/986235226.db2.gz PSOJQIACDLJVCF-GHMZBOCLSA-N 0 2 289.339 0.593 20 30 CCEDLN C[N@H+](CCC#N)C[C@H](O)CNc1ccc(CC(=O)[O-])cc1 ZINC001598468781 991991021 /nfs/dbraw/zinc/99/10/21/991991021.db2.gz KBBPYIQJBDUHDG-CQSZACIVSA-N 0 2 291.351 0.932 20 30 CCEDLN C[N@@H+](CCC#N)C[C@H](O)CNc1ccc(CC(=O)[O-])cc1 ZINC001598468781 991991029 /nfs/dbraw/zinc/99/10/29/991991029.db2.gz KBBPYIQJBDUHDG-CQSZACIVSA-N 0 2 291.351 0.932 20 30 CCEDLN COc1cc(C[N@@H+]2CCC[C@H](O)[C@H]2C(=O)[O-])ccc1C#N ZINC001599406828 997323247 /nfs/dbraw/zinc/32/32/47/997323247.db2.gz DEZRNRNKQHNLEE-JSGCOSHPSA-N 0 2 290.319 0.977 20 30 CCEDLN COc1cc(C[N@H+]2CCC[C@H](O)[C@H]2C(=O)[O-])ccc1C#N ZINC001599406828 997323257 /nfs/dbraw/zinc/32/32/57/997323257.db2.gz DEZRNRNKQHNLEE-JSGCOSHPSA-N 0 2 290.319 0.977 20 30 CCEDLN CCn1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c(C)n1 ZINC000600816299 362068266 /nfs/dbraw/zinc/06/82/66/362068266.db2.gz OFFVSWSAPFAPOI-UHFFFAOYSA-N 0 2 269.268 0.930 20 30 CCEDLN CN1CC[N@H+](C)[C@@H](CNC(=O)N=c2cn[n-]s2)C1 ZINC000330204984 530070225 /nfs/dbraw/zinc/07/02/25/530070225.db2.gz CBCQZWJNGYNIBN-QMMMGPOBSA-N 0 2 270.362 0.110 20 30 CCEDLN CN1CC[N@@H+](C)[C@@H](CNC(=O)N=c2cn[n-]s2)C1 ZINC000330204984 530070226 /nfs/dbraw/zinc/07/02/26/530070226.db2.gz CBCQZWJNGYNIBN-QMMMGPOBSA-N 0 2 270.362 0.110 20 30 CCEDLN N#Cc1ccc2nc(NCCc3nc(N)no3)ccc2c1 ZINC000538978385 290891418 /nfs/dbraw/zinc/89/14/18/290891418.db2.gz XRJGYDLYQOBEMQ-UHFFFAOYSA-N 0 2 280.291 0.979 20 30 CCEDLN C[C@@H]1CCCN(C(=O)C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000282839956 353456249 /nfs/dbraw/zinc/45/62/49/353456249.db2.gz KPBICUNLIUDYKZ-MRVPVSSYSA-N 0 2 286.295 0.350 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1C[C@@]12CCOC2 ZINC000377124831 357540201 /nfs/dbraw/zinc/54/02/01/357540201.db2.gz ZFKUSRHNYVGIKV-IINYFYTJSA-N 0 2 272.308 0.946 20 30 CCEDLN CC(C)(C)c1noc(Cn2c(=O)[nH]cc(C#N)c2=O)n1 ZINC000573801679 359000710 /nfs/dbraw/zinc/00/07/10/359000710.db2.gz JKUKIXRHKRBTCD-UHFFFAOYSA-N 0 2 275.268 0.137 20 30 CCEDLN CCN1C[C@@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1=O ZINC000588766350 359335777 /nfs/dbraw/zinc/33/57/77/359335777.db2.gz AJNZFRKOWBIHEW-VIFPVBQESA-N 0 2 287.323 0.388 20 30 CCEDLN C[C@@H](C(=O)N=c1[nH][nH]cc1C#N)N(C)CC(F)(F)F ZINC000598930745 361533111 /nfs/dbraw/zinc/53/31/11/361533111.db2.gz JNSFCFQJDSOCFR-LURJTMIESA-N 0 2 275.234 0.524 20 30 CCEDLN CCn1nccc1S(=O)(=O)Nc1ncc(C#N)s1 ZINC000613647980 364324349 /nfs/dbraw/zinc/32/43/49/364324349.db2.gz VMRLOUOYFUNSGT-UHFFFAOYSA-N 0 2 283.338 0.454 20 30 CCEDLN C=CCCCS(=O)(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000291833393 388939645 /nfs/dbraw/zinc/93/96/45/388939645.db2.gz GOMAOBTXAUKAPB-SNVBAGLBSA-N 0 2 287.341 0.291 20 30 CCEDLN C=CCCCS(=O)(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000291833393 388939648 /nfs/dbraw/zinc/93/96/48/388939648.db2.gz GOMAOBTXAUKAPB-SNVBAGLBSA-N 0 2 287.341 0.291 20 30 CCEDLN COC[C@@](C)(C#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000358381738 389149486 /nfs/dbraw/zinc/14/94/86/389149486.db2.gz HREXMKYPDYWSIS-CYBMUJFWSA-N 0 2 289.295 0.332 20 30 CCEDLN O=C1CCN(C([O-])=[NH+][C@@H]2CCc3[nH]c[nH+]c3C2)CCN1 ZINC000329694090 389189359 /nfs/dbraw/zinc/18/93/59/389189359.db2.gz AXDLVYVTHVOBFC-SECBINFHSA-N 0 2 277.328 0.843 20 30 CCEDLN CCCN1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O ZINC000411358671 389425926 /nfs/dbraw/zinc/42/59/26/389425926.db2.gz CQLZJJBAWDWZJW-MRVPVSSYSA-N 0 2 286.295 0.350 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000426858909 389679642 /nfs/dbraw/zinc/67/96/42/389679642.db2.gz YXONYUSJTNHGFK-ZETCQYMHSA-N 0 2 252.226 0.577 20 30 CCEDLN C#CC[N@@H+](C)CCCNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000491453413 390113539 /nfs/dbraw/zinc/11/35/39/390113539.db2.gz RASROOGAYVQZTO-LBPRGKRZSA-N 0 2 289.383 0.521 20 30 CCEDLN C=CCn1cc(CNC(=O)N=c2ccc(C3CC3)n[nH]2)nn1 ZINC000563807091 390493549 /nfs/dbraw/zinc/49/35/49/390493549.db2.gz MJPCCGKSXVVMFR-UHFFFAOYSA-N 0 2 299.338 0.875 20 30 CCEDLN N#CCCCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000515654051 390477726 /nfs/dbraw/zinc/47/77/26/390477726.db2.gz CJXWDOYPOKJGST-SECBINFHSA-N 0 2 263.301 0.910 20 30 CCEDLN COCCCn1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)cn1 ZINC000530269638 390875944 /nfs/dbraw/zinc/87/59/44/390875944.db2.gz VOBPSYMSPHFJRK-UHFFFAOYSA-N 0 2 288.311 0.497 20 30 CCEDLN C[C@@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)c1cnn(C)c1 ZINC000530941678 390877775 /nfs/dbraw/zinc/87/77/75/390877775.db2.gz AKVJSWVXCRLZEF-SSDOTTSWSA-N 0 2 269.268 0.629 20 30 CCEDLN C=C[C@@H]1CCCCN1C(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651759937 411930055 /nfs/dbraw/zinc/93/00/55/411930055.db2.gz IJTFSRPPJLVCMM-LLVKDONJSA-N 0 2 291.355 0.787 20 30 CCEDLN N#CC1(NC(=O)CSc2n[nH]c(=O)[nH]2)CCC1 ZINC000331662432 228117801 /nfs/dbraw/zinc/11/78/01/228117801.db2.gz YQGMIFJKOBTACW-UHFFFAOYSA-N 0 2 253.287 0.165 20 30 CCEDLN O=C(CSc1n[nH]c(=O)[nH]1)NC[C@@H]1CCCC1=O ZINC000330070993 228033040 /nfs/dbraw/zinc/03/30/40/228033040.db2.gz XQZFOGLCIGINQB-LURJTMIESA-N 0 2 270.314 0.928 20 30 CCEDLN Cn1cc(-c2[nH]ncc2C(=O)NCCCC#N)cn1 ZINC000276007329 263034589 /nfs/dbraw/zinc/03/45/89/263034589.db2.gz SUQSETFUGOQTJY-UHFFFAOYSA-N 0 2 258.285 0.844 20 30 CCEDLN CN(CC#N)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277498944 263041567 /nfs/dbraw/zinc/04/15/67/263041567.db2.gz MDAGLZGPYNYLNZ-UHFFFAOYSA-N 0 2 251.208 0.425 20 30 CCEDLN C[C@H](C#N)C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000357810496 266369219 /nfs/dbraw/zinc/36/92/19/266369219.db2.gz SDJXJACVGWMNAI-SCSAIBSYSA-N 0 2 275.315 0.008 20 30 CCEDLN CC(C)(C)c1nc(=NCCn2cnc(C#N)n2)[nH]o1 ZINC000520631162 266878552 /nfs/dbraw/zinc/87/85/52/266878552.db2.gz QOMFCRZILHQVHZ-UHFFFAOYSA-N 0 2 261.289 0.364 20 30 CCEDLN C=CCN(CC=C)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187632596 329359852 /nfs/dbraw/zinc/35/98/52/329359852.db2.gz XSULIOPKPUHDOB-UHFFFAOYSA-N 0 2 254.315 0.803 20 30 CCEDLN C=CCN(CCOC)S(=O)(=O)NCC(F)(F)F ZINC000195470545 331175075 /nfs/dbraw/zinc/17/50/75/331175075.db2.gz AXPSHDDTCAUHJZ-UHFFFAOYSA-N 0 2 276.280 0.518 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NCC(C)(C)CCC#N)s1 ZINC000489883544 332071534 /nfs/dbraw/zinc/07/15/34/332071534.db2.gz IQBKVYPGKSZPMR-UHFFFAOYSA-N 0 2 281.385 0.990 20 30 CCEDLN CCn1cc[nH+]c1/C=C/C(=O)[N-]S(=O)(=O)CCCC#N ZINC000492471666 332399061 /nfs/dbraw/zinc/39/90/61/332399061.db2.gz JOUDPANJRZXEKC-AATRIKPKSA-N 0 2 296.352 0.666 20 30 CCEDLN C=CC[C@H](CO)CNC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000542436690 333824558 /nfs/dbraw/zinc/82/45/58/333824558.db2.gz TXVYVUCUJNJILY-JTQLQIEISA-N 0 2 281.360 0.761 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)ccn1 ZINC000565544576 334573212 /nfs/dbraw/zinc/57/32/12/334573212.db2.gz MXSOQSVAZCJIDQ-UHFFFAOYSA-N 0 2 298.306 0.797 20 30 CCEDLN C[C@@H]1C[C@]1(C#N)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000579235046 335724934 /nfs/dbraw/zinc/72/49/34/335724934.db2.gz VSKNLCWLBNDREB-VYUIOLGVSA-N 0 2 275.312 0.766 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NCC[C@H](C)O)cc1C#N ZINC000339940546 526214618 /nfs/dbraw/zinc/21/46/18/526214618.db2.gz WDLBZJYDKZIACR-ZETCQYMHSA-N 0 2 281.337 0.881 20 30 CCEDLN C[C@@H]1C[NH+](CC(=O)NCCC#N)C[C@@H](C)N1C(=O)[O-] ZINC000739167273 581188228 /nfs/dbraw/zinc/18/82/28/581188228.db2.gz ABALFVYHLHLLOG-NXEZZACHSA-N 0 2 268.317 0.089 20 30 CCEDLN N#Cc1ccccc1C=CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000754353379 581587106 /nfs/dbraw/zinc/58/71/06/581587106.db2.gz CUEFSQZJHLOBDV-AATRIKPKSA-N 0 2 269.264 0.712 20 30 CCEDLN C[N@H+](CC(=O)[O-])CC(=O)NC1(C#N)CCCCC1 ZINC000739631709 581628317 /nfs/dbraw/zinc/62/83/17/581628317.db2.gz ZJTAYLVRADGNND-UHFFFAOYSA-N 0 2 253.302 0.345 20 30 CCEDLN C[N@@H+](CC(=O)[O-])CC(=O)NC1(C#N)CCCCC1 ZINC000739631709 581628318 /nfs/dbraw/zinc/62/83/18/581628318.db2.gz ZJTAYLVRADGNND-UHFFFAOYSA-N 0 2 253.302 0.345 20 30 CCEDLN N#CC1(NC(=O)C[N@H+]2CC[C@@H](NC(=O)[O-])C2)CCCCC1 ZINC000740309500 581663909 /nfs/dbraw/zinc/66/39/09/581663909.db2.gz KDDWJZDCKYRURV-LLVKDONJSA-N 0 2 294.355 0.671 20 30 CCEDLN N#CC1(NC(=O)C[N@@H+]2CC[C@@H](NC(=O)[O-])C2)CCCCC1 ZINC000740309500 581663911 /nfs/dbraw/zinc/66/39/11/581663911.db2.gz KDDWJZDCKYRURV-LLVKDONJSA-N 0 2 294.355 0.671 20 30 CCEDLN N#Cc1ccc([C@H](C(N)=O)[N@@H+]2CC[C@H](NC(=O)[O-])C2)cc1 ZINC000740313578 581664760 /nfs/dbraw/zinc/66/47/60/581664760.db2.gz USYIQZLUSBLVNY-NWDGAFQWSA-N 0 2 288.307 0.427 20 30 CCEDLN N#Cc1ccc([C@H](C(N)=O)[N@H+]2CC[C@H](NC(=O)[O-])C2)cc1 ZINC000740313578 581664762 /nfs/dbraw/zinc/66/47/62/581664762.db2.gz USYIQZLUSBLVNY-NWDGAFQWSA-N 0 2 288.307 0.427 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccn(CC(=O)[O-])n1 ZINC000736079378 581687350 /nfs/dbraw/zinc/68/73/50/581687350.db2.gz LQAVQJDYHWSUCD-JTQLQIEISA-N 0 2 276.296 0.004 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccn(CC(=O)[O-])n1 ZINC000736079378 581687352 /nfs/dbraw/zinc/68/73/52/581687352.db2.gz LQAVQJDYHWSUCD-JTQLQIEISA-N 0 2 276.296 0.004 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(OC)cc1 ZINC000736105884 581696700 /nfs/dbraw/zinc/69/67/00/581696700.db2.gz NNSHPCZALBLAPO-ZDUSSCGKSA-N 0 2 278.308 0.713 20 30 CCEDLN C/N=C1\SC(CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814469 581737539 /nfs/dbraw/zinc/73/75/39/581737539.db2.gz CAYVEIZAASIQHE-ZCCYMHNXSA-N 0 2 279.325 0.365 20 30 CCEDLN C/N=C1\S[C@H](CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814469 581737541 /nfs/dbraw/zinc/73/75/41/581737541.db2.gz CAYVEIZAASIQHE-ZCCYMHNXSA-N 0 2 279.325 0.365 20 30 CCEDLN CCNC(=O)CCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770730096 581765064 /nfs/dbraw/zinc/76/50/64/581765064.db2.gz KYNFSPSLRQJJFQ-JTQLQIEISA-N 0 2 290.323 0.618 20 30 CCEDLN Cc1c(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cnn1C ZINC000759456819 581799864 /nfs/dbraw/zinc/79/98/64/581799864.db2.gz MYGWVTIJLFRCIN-LBPRGKRZSA-N 0 2 299.334 0.986 20 30 CCEDLN N#Cc1ccc(CSCC(=O)NOCC(N)=O)cc1 ZINC000772939202 581901438 /nfs/dbraw/zinc/90/14/38/581901438.db2.gz GGHNOTSMGLDFIT-UHFFFAOYSA-N 0 2 279.321 0.325 20 30 CCEDLN CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737121059 581911410 /nfs/dbraw/zinc/91/14/10/581911410.db2.gz CWFUFWRKOMCVCZ-GFCCVEGCSA-N 0 2 261.281 0.410 20 30 CCEDLN Cc1cc([C@H](C#N)C(=O)[C@@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969607 581950422 /nfs/dbraw/zinc/95/04/22/581950422.db2.gz BSQSSYNBAQECCI-QWRGUYRKSA-N 0 2 272.308 0.748 20 30 CCEDLN Cc1cc(C(C#N)C(=O)[C@@H]2CCN(C)C2=O)nc(C)n1 ZINC000773969607 581950424 /nfs/dbraw/zinc/95/04/24/581950424.db2.gz BSQSSYNBAQECCI-QWRGUYRKSA-N 0 2 272.308 0.748 20 30 CCEDLN C[C@@H](Oc1ccccc1C#N)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774920140 582002319 /nfs/dbraw/zinc/00/23/19/582002319.db2.gz SVVABHHYUTYIAA-MRVPVSSYSA-N 0 2 288.263 0.893 20 30 CCEDLN CCN(CCC#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000749303925 582002500 /nfs/dbraw/zinc/00/25/00/582002500.db2.gz BJCRWFLSKWGSPC-SSDOTTSWSA-N 0 2 254.315 0.305 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C2CCC(NC(=O)[O-])CC2)CC1 ZINC000738461469 582053279 /nfs/dbraw/zinc/05/32/79/582053279.db2.gz SOIBOFJGPGSAHH-UHFFFAOYSA-N 0 2 293.367 0.590 20 30 CCEDLN CS(=O)(=O)NN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000764708082 582063728 /nfs/dbraw/zinc/06/37/28/582063728.db2.gz OZQKBDPCRADNKD-UHFFFAOYSA-N 0 2 259.243 0.184 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738768148 582075113 /nfs/dbraw/zinc/07/51/13/582075113.db2.gz WAYFLPGUDAWLFW-GXFFZTMASA-N 0 2 282.344 0.383 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738768148 582075115 /nfs/dbraw/zinc/07/51/15/582075115.db2.gz WAYFLPGUDAWLFW-GXFFZTMASA-N 0 2 282.344 0.383 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N(CCC#N)CCC#N ZINC000054068665 597470908 /nfs/dbraw/zinc/47/09/08/597470908.db2.gz YPZPLCIBPUGJQY-JTQLQIEISA-N 0 2 266.301 0.047 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N(CCC#N)CCC#N ZINC000054068665 597470910 /nfs/dbraw/zinc/47/09/10/597470910.db2.gz YPZPLCIBPUGJQY-JTQLQIEISA-N 0 2 266.301 0.047 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000819847490 597643431 /nfs/dbraw/zinc/64/34/31/597643431.db2.gz NAOJHOBHDABTFG-CQSZACIVSA-N 0 2 290.323 0.840 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)c1cccc2[nH+]ccn21 ZINC000833969027 606098521 /nfs/dbraw/zinc/09/85/21/606098521.db2.gz ZLSBESIYQYJLSC-SNVBAGLBSA-N 0 2 299.290 0.662 20 30 CCEDLN C[C@@H](C#N)NS(=O)(=O)N=[S@](C)(=O)C(C)(C)C ZINC000906060213 617296747 /nfs/dbraw/zinc/29/67/47/617296747.db2.gz FWVWUJRPXZTEIT-NZFNHWASSA-N 0 2 267.376 0.629 20 30 CCEDLN C#CCC[C@H](O)CNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000799069699 613063588 /nfs/dbraw/zinc/06/35/88/613063588.db2.gz ANLUTZVKSQJVRY-JTQLQIEISA-N 0 2 278.264 0.805 20 30 CCEDLN C=C(Cl)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1 ZINC000901033495 613388053 /nfs/dbraw/zinc/38/80/53/613388053.db2.gz FSVAQNLQNDCEHK-SECBINFHSA-N 0 2 280.777 0.845 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909714740 613585160 /nfs/dbraw/zinc/58/51/60/613585160.db2.gz IAPCBPPJLBHJGJ-CMPLNLGQSA-N 0 2 277.324 0.981 20 30 CCEDLN CN(C)C(=O)C[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830551544 615971399 /nfs/dbraw/zinc/97/13/99/615971399.db2.gz AIPKKIUGCQUUAH-GFCCVEGCSA-N 0 2 261.281 0.362 20 30 CCEDLN C=CCN(C(=O)c1n[nH]cc1F)[C@H]1CCS(=O)(=O)C1 ZINC000900309477 633987783 /nfs/dbraw/zinc/98/77/83/633987783.db2.gz DFBRPHHQWITKSF-QMMMGPOBSA-N 0 2 287.316 0.364 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(NC(=O)c2cncc3nc[nH]c32)C1 ZINC000993541922 637816607 /nfs/dbraw/zinc/81/66/07/637816607.db2.gz OGUKULKCVPRTJB-QMMMGPOBSA-N 0 2 298.306 0.058 20 30 CCEDLN O=C(N[C@H]1CCN(O)C1=O)c1cccc(-c2nnc[nH]2)c1 ZINC000816691457 641191535 /nfs/dbraw/zinc/19/15/35/641191535.db2.gz RNTACPPWGACVGN-JTQLQIEISA-N 0 2 287.279 0.192 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)[C@H]1CCCc2[nH]ncc21 ZINC000816757911 641213767 /nfs/dbraw/zinc/21/37/67/641213767.db2.gz DTOHQNDNTMCFRL-GZMMTYOYSA-N 0 2 278.312 0.326 20 30 CCEDLN N#C[C@@]1(c2ccccn2)CCCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC000852333047 643954655 /nfs/dbraw/zinc/95/46/55/643954655.db2.gz YCXFFWMUJZSRHP-AWEZNQCLSA-N 0 2 284.323 0.963 20 30 CCEDLN Cn1c2ccccc2nc1[C@H](C#N)C(=O)[C@@H]1COC(=O)N1 ZINC000860450634 644802848 /nfs/dbraw/zinc/80/28/48/644802848.db2.gz WCXXJFMTCWGJFC-SCZZXKLOSA-N 0 2 284.275 0.858 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@H]2CCc3nncn3C2)c1 ZINC000870689850 646017685 /nfs/dbraw/zinc/01/76/85/646017685.db2.gz COMHEWMHRFBMMN-NSHDSACASA-N 0 2 283.291 0.822 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2C[C@@H]3CCC[C@@H]3O2)c1=O ZINC000871674636 646167890 /nfs/dbraw/zinc/16/78/90/646167890.db2.gz FQABKSVEKJHTMB-LSJOCFKGSA-N 0 2 261.281 0.366 20 30 CCEDLN CCO[C@@H]1C[C@@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000245913384 649658542 /nfs/dbraw/zinc/65/85/42/649658542.db2.gz DSTBENVJVFRYEM-LPEHRKFASA-N 0 2 261.281 0.737 20 30 CCEDLN C#C[C@](C)(N)C(=O)Nc1ccc(-n2ccc(=O)[nH]2)cc1 ZINC001219550096 804343543 /nfs/dbraw/zinc/34/35/43/804343543.db2.gz NMWIHVICWRMHBW-AWEZNQCLSA-N 0 2 270.292 0.867 20 30 CCEDLN C#C[C@](C)([NH3+])C(=O)Nc1ccc(-n2ccc(=O)[n-]2)cc1 ZINC001219550096 804343551 /nfs/dbraw/zinc/34/35/51/804343551.db2.gz NMWIHVICWRMHBW-AWEZNQCLSA-N 0 2 270.292 0.867 20 30 CCEDLN C=C(C)C(=O)OC[C@H](C)Oc1[nH]c(=O)nc2ncn(C)c21 ZINC001228677093 805468967 /nfs/dbraw/zinc/46/89/67/805468967.db2.gz NPOCDNYTUMCQLI-QMMMGPOBSA-N 0 2 292.295 0.956 20 30 CCEDLN C[C@@H]1CCC[C@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262695133 809397879 /nfs/dbraw/zinc/39/78/79/809397879.db2.gz RKNKOSVYGFQIAB-BDAKNGLRSA-N 0 2 262.313 0.793 20 30 CCEDLN CC[C@@](C)(CNc1[nH]c(=O)n(C)c(=O)c1C#N)OC ZINC001262698017 809398864 /nfs/dbraw/zinc/39/88/64/809398864.db2.gz HLFJTQPSQXLARW-LBPRGKRZSA-N 0 2 266.301 0.172 20 30 CCEDLN C#CC[N@@H+]1CC[C@H]2CCN(C(=O)Cc3c[nH+]cn3C)C[C@@H]21 ZINC001042308900 811838276 /nfs/dbraw/zinc/83/82/76/811838276.db2.gz HIGQGCFUXFPIKU-ZFWWWQNUSA-N 0 2 286.379 0.519 20 30 CCEDLN C#CC[N@H+]1CC[C@@H](N(CC)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033806956 818945116 /nfs/dbraw/zinc/94/51/16/818945116.db2.gz QVFCDQPYLWROLV-LLVKDONJSA-N 0 2 276.340 0.593 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H](N(CC)C(=O)c2n[nH]c(C)c2[O-])C1 ZINC001033806956 818945119 /nfs/dbraw/zinc/94/51/19/818945119.db2.gz QVFCDQPYLWROLV-LLVKDONJSA-N 0 2 276.340 0.593 20 30 CCEDLN C=CC[NH+]1C[C@@H](NC(=O)C[N@@H+]2CCC[C@@H]2C)[C@H](OC)C1 ZINC001082133490 820905562 /nfs/dbraw/zinc/90/55/62/820905562.db2.gz DTZWFRVXBGPTCJ-BFHYXJOUSA-N 0 2 281.400 0.472 20 30 CCEDLN CCc1cc(=O)n2nc(NC(=O)c3ccc(C#N)o3)[nH]c2n1 ZINC001131556418 838139984 /nfs/dbraw/zinc/13/99/84/838139984.db2.gz ZOSOYWKJEHEDIK-UHFFFAOYSA-N 0 2 298.262 0.697 20 30 CCEDLN N#Cc1cc(NS(=O)(=O)c2cnc(Cl)nc2)ccn1 ZINC001185005577 844321783 /nfs/dbraw/zinc/32/17/83/844321783.db2.gz FQBFDJRLFUUTHN-UHFFFAOYSA-N 0 2 295.711 0.619 20 30 CCEDLN CC(C)[C@]1(C)C[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001186661705 844587993 /nfs/dbraw/zinc/58/79/93/844587993.db2.gz IQLKCOXDIWPFCJ-RNCFNFMXSA-N 0 2 262.313 0.792 20 30 CCEDLN N#Cc1nccnc1NCCNC(=O)C(F)C(F)(F)F ZINC001094182758 841554300 /nfs/dbraw/zinc/55/43/00/841554300.db2.gz MQOUGSDGMXXAES-SSDOTTSWSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1nccnc1NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001094182758 841554309 /nfs/dbraw/zinc/55/43/09/841554309.db2.gz MQOUGSDGMXXAES-SSDOTTSWSA-N 0 2 291.208 0.777 20 30 CCEDLN C#CCC(C)(C)C(=O)NCc1nnc(CS(C)(=O)=O)[nH]1 ZINC001179020902 842952582 /nfs/dbraw/zinc/95/25/82/842952582.db2.gz KEQKUZFTVCFYHR-UHFFFAOYSA-N 0 2 298.368 0.015 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccoc2)CCC1=O ZINC001188595059 844929919 /nfs/dbraw/zinc/92/99/19/844929919.db2.gz AYTPZFBIBXKGNU-QMMMGPOBSA-N 0 2 254.267 0.383 20 30 CCEDLN CCOC(=O)CCc1cncc(NS(=O)(=O)CC#N)c1 ZINC001192943986 845931440 /nfs/dbraw/zinc/93/14/40/845931440.db2.gz XAMRAXRIQRWFHW-UHFFFAOYSA-N 0 2 297.336 0.843 20 30 CCEDLN COC(=O)c1cc(NS(=O)(=O)CC#N)cs1 ZINC001192938970 845942817 /nfs/dbraw/zinc/94/28/17/845942817.db2.gz JQKPLSIKLJSVHZ-UHFFFAOYSA-N 0 2 260.296 0.800 20 30 CCEDLN N#CCS(=O)(=O)Nc1cccc2c1CNC2=O ZINC001192972097 845957653 /nfs/dbraw/zinc/95/76/53/845957653.db2.gz KHBFEHJURRZEBG-UHFFFAOYSA-N 0 2 251.267 0.195 20 30 CCEDLN Cc1cc(C#N)cc(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC001195428858 846539116 /nfs/dbraw/zinc/53/91/16/846539116.db2.gz CXIJHXDWILTHHY-UHFFFAOYSA-N 0 2 257.253 0.620 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccc(O)cc2)CCC1=O ZINC001195784414 846623065 /nfs/dbraw/zinc/62/30/65/846623065.db2.gz KSBFVEFYPLSCNP-VIFPVBQESA-N 0 2 280.305 0.495 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)Cc2ccccn2)CCC1=O ZINC001197810944 846969029 /nfs/dbraw/zinc/96/90/29/846969029.db2.gz KSEWVPUSPXVVST-JTQLQIEISA-N 0 2 279.321 0.326 20 30 CCEDLN C=C(C)C[NH+]1C[C@H](O)[C@@H](N(C)C(=O)[C@@H]2CCCC[N@@H+]2C)C1 ZINC001047428875 851761070 /nfs/dbraw/zinc/76/10/70/851761070.db2.gz LKRTVTYUSWKSGZ-KKUMJFAQSA-N 0 2 295.427 0.550 20 30 CCEDLN N#CCN1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001481626917 892927844 /nfs/dbraw/zinc/92/78/44/892927844.db2.gz WAEHKIOIIYOVEC-SSDOTTSWSA-N 0 2 253.199 0.458 20 30 CCEDLN N#CCN1CC(CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001481626917 892927859 /nfs/dbraw/zinc/92/78/59/892927859.db2.gz WAEHKIOIIYOVEC-SSDOTTSWSA-N 0 2 253.199 0.458 20 30 CCEDLN C[C@@H](CNC(=O)c1[nH]ncc1F)CNC(=O)[C@H](C)C#N ZINC001409730355 895350987 /nfs/dbraw/zinc/35/09/87/895350987.db2.gz CXJBRUAJYMJLEY-HTQZYQBOSA-N 0 2 281.291 0.191 20 30 CCEDLN C[C@]1(CNC(=O)C(F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956769 897602658 /nfs/dbraw/zinc/60/26/58/897602658.db2.gz PNOYWJFSTCQCKQ-SCZZXKLOSA-N 0 2 297.252 0.617 20 30 CCEDLN C[C@]1(CNC(=O)[C@@H](F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956769 897602670 /nfs/dbraw/zinc/60/26/70/897602670.db2.gz PNOYWJFSTCQCKQ-SCZZXKLOSA-N 0 2 297.252 0.617 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@@H](C)CCNC(=O)c1[nH]ncc1F ZINC001078247603 898309872 /nfs/dbraw/zinc/30/98/72/898309872.db2.gz FLYJKGWFLAJNCZ-SFYZADRCSA-N 0 2 281.291 0.333 20 30 CCEDLN C[C@@H](CNC(=O)C(F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285728304 905745537 /nfs/dbraw/zinc/74/55/37/905745537.db2.gz IQIWYWXOJPGTFF-XVKPBYJWSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@@H](CNC(=O)[C@H](F)C(F)(F)F)NC(=O)C#CC1CC1 ZINC001285728304 905745543 /nfs/dbraw/zinc/74/55/43/905745543.db2.gz IQIWYWXOJPGTFF-XVKPBYJWSA-N 0 2 294.248 0.921 20 30 CCEDLN N#CCN[C@@H](CNC(=O)C(F)C(F)(F)F)C1CC1 ZINC001317021384 908925070 /nfs/dbraw/zinc/92/50/70/908925070.db2.gz ZHPANZOPDABSSZ-YUMQZZPRSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCN[C@@H](CNC(=O)[C@H](F)C(F)(F)F)C1CC1 ZINC001317021384 908925089 /nfs/dbraw/zinc/92/50/89/908925089.db2.gz ZHPANZOPDABSSZ-YUMQZZPRSA-N 0 2 267.226 0.895 20 30 CCEDLN CCC(CC)N(CC)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336634097 920889637 /nfs/dbraw/zinc/88/96/37/920889637.db2.gz PJQGDYBFUAJJOG-UHFFFAOYSA-N 0 2 264.329 0.960 20 30 CCEDLN C[C@@H]1SCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336664451 920915172 /nfs/dbraw/zinc/91/51/72/920915172.db2.gz HIUZBMVKJPXJGO-POYBYMJQSA-N 0 2 266.326 0.251 20 30 CCEDLN C[C@@H](CC1CCC1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336705607 920939018 /nfs/dbraw/zinc/93/90/18/920939018.db2.gz LRNVYHGIXBGDBZ-QMMMGPOBSA-N 0 2 262.313 0.936 20 30 CCEDLN C=CC[C@@H](NC(=O)Cc1cn2c([nH+]1)CCCC2)C(=O)[O-] ZINC001346207560 924108687 /nfs/dbraw/zinc/10/86/87/924108687.db2.gz KMIFIMKSXHTWOP-LLVKDONJSA-N 0 2 277.324 0.907 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@]2(C)CCCC[C@H]2O)c(C#N)c1=O ZINC001421074877 924136509 /nfs/dbraw/zinc/13/65/09/924136509.db2.gz ALLVIUQQJXLFLJ-YGRLFVJLSA-N 0 2 292.339 0.298 20 30 CCEDLN CCn1ccnc1[C@@H](C#N)C(=O)CO[C@@H]1CCOC1 ZINC001349714219 925029159 /nfs/dbraw/zinc/02/91/59/925029159.db2.gz ZPNJMGBDLVLLQZ-MNOVXSKESA-N 0 2 263.297 0.885 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2ccc3c(c2)COC3)c1=O ZINC001413929279 926924062 /nfs/dbraw/zinc/92/40/62/926924062.db2.gz JNZUVVIAFQVURH-UHFFFAOYSA-N 0 2 297.270 0.321 20 30 CCEDLN CCc1ccccc1NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC001363185314 928954304 /nfs/dbraw/zinc/95/43/04/928954304.db2.gz OPNFCCJVRBMVHU-UHFFFAOYSA-N 0 2 298.302 0.609 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001374845533 930688586 /nfs/dbraw/zinc/68/85/86/930688586.db2.gz GRPYSNPFXIZOGL-XPUUQOCRSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001374845533 930688591 /nfs/dbraw/zinc/68/85/91/930688591.db2.gz GRPYSNPFXIZOGL-XPUUQOCRSA-N 0 2 295.236 0.621 20 30 CCEDLN C#CCN(CC(=O)[O-])CC(C)(C)[NH+]1CCOCC1 ZINC001602695534 971308947 /nfs/dbraw/zinc/30/89/47/971308947.db2.gz ISOPPBPOIAWSPF-UHFFFAOYSA-N 0 2 254.330 0.117 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1 ZINC001588431356 958269338 /nfs/dbraw/zinc/26/93/38/958269338.db2.gz WUDPSNNRQOQYTD-GFCCVEGCSA-N 0 2 264.256 0.290 20 30 CCEDLN CC(C)(CNC(=O)[C@@](C)(C#N)CC(=O)[O-])n1cc[nH+]c1 ZINC001588537921 958937620 /nfs/dbraw/zinc/93/76/20/958937620.db2.gz AHPCRAPJXYABFM-CYBMUJFWSA-N 0 2 278.312 0.739 20 30 CCEDLN COc1cc(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])ccc1C#N ZINC000300204942 962992729 /nfs/dbraw/zinc/99/27/29/962992729.db2.gz KYGDBPZELBZKIU-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1cc(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])ccc1C#N ZINC000300204942 962992733 /nfs/dbraw/zinc/99/27/33/962992733.db2.gz KYGDBPZELBZKIU-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN CCS(=O)(=O)CC[NH+]1CCC(C#N)(C(=O)[O-])CC1 ZINC001571002009 963221129 /nfs/dbraw/zinc/22/11/29/963221129.db2.gz NLJKFSGNPSINPV-UHFFFAOYSA-N 0 2 274.342 0.111 20 30 CCEDLN N#Cc1ccc(C[NH2+]Cc2cn(CC(=O)[O-])nn2)s1 ZINC001571005901 963246182 /nfs/dbraw/zinc/24/61/82/963246182.db2.gz ICPKTPSDMFTEIC-UHFFFAOYSA-N 0 2 277.309 0.586 20 30 CCEDLN C=C(C)C[N@H+](C)CN1C(=O)N[C@](C)(CCC(=O)[O-])C1=O ZINC001588561498 983641518 /nfs/dbraw/zinc/64/15/18/983641518.db2.gz GWZQHTWIBIUPHP-CYBMUJFWSA-N 0 2 283.328 0.627 20 30 CCEDLN C=C(C)C[N@@H+](C)CN1C(=O)N[C@](C)(CCC(=O)[O-])C1=O ZINC001588561498 983641520 /nfs/dbraw/zinc/64/15/20/983641520.db2.gz GWZQHTWIBIUPHP-CYBMUJFWSA-N 0 2 283.328 0.627 20 30 CCEDLN C=CCN1CC[C@@H]([N@H+]2CCc3[nH]nc(C(=O)[O-])c3C2)C1=O ZINC001588839974 984351062 /nfs/dbraw/zinc/35/10/62/984351062.db2.gz YGTIDWODCGZNIJ-LLVKDONJSA-N 0 2 290.323 0.253 20 30 CCEDLN C=CCN1CC[C@@H]([N@@H+]2CCc3[nH]nc(C(=O)[O-])c3C2)C1=O ZINC001588839974 984351071 /nfs/dbraw/zinc/35/10/71/984351071.db2.gz YGTIDWODCGZNIJ-LLVKDONJSA-N 0 2 290.323 0.253 20 30 CCEDLN CC[C@@H](CO)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000444510546 529514442 /nfs/dbraw/zinc/51/44/42/529514442.db2.gz NMZQXVIQUPHGNM-QMMMGPOBSA-N 0 2 281.337 0.881 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CCCN1Cc1ccccn1 ZINC000601640692 362337549 /nfs/dbraw/zinc/33/75/49/362337549.db2.gz KQHIMVVQHVUMIA-CYBMUJFWSA-N 0 2 296.334 0.701 20 30 CCEDLN CCOC(=O)C[C@@H](O)C(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710946 362360942 /nfs/dbraw/zinc/36/09/42/362360942.db2.gz MFQQVPDLVIMXPP-LLVKDONJSA-N 0 2 280.255 0.950 20 30 CCEDLN COCC(COC)N1N=C(C)[C@H](CCC#N)C1=O ZINC000601956079 362437570 /nfs/dbraw/zinc/43/75/70/362437570.db2.gz XRIZCXFSRIYVFE-NSHDSACASA-N 0 2 253.302 0.786 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)o2)no1 ZINC000342490069 137097414 /nfs/dbraw/zinc/09/74/14/137097414.db2.gz LLMNTJJQJAMBLV-UHFFFAOYSA-N 0 2 254.227 0.644 20 30 CCEDLN Cc1ncc(NS(=O)(=O)c2ccc(C#N)nc2)cn1 ZINC000343262849 137123365 /nfs/dbraw/zinc/12/33/65/137123365.db2.gz GECMZJDXUQIESE-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN C=CCn1c(SCc2ncnn2C)n[n-]c1=[NH2+] ZINC000361446849 357048519 /nfs/dbraw/zinc/04/85/19/357048519.db2.gz GGEWUWAHUOSFRO-UHFFFAOYSA-N 0 2 251.319 0.297 20 30 CCEDLN COCc1cncc(C(=O)N=c2[nH][nH]c(C)c2C#N)c1 ZINC000588716028 359333082 /nfs/dbraw/zinc/33/30/82/359333082.db2.gz HVEIDHINFZIJNN-UHFFFAOYSA-N 0 2 271.280 0.805 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)N2CCSCC2)c1C#N ZINC000588717814 359333688 /nfs/dbraw/zinc/33/36/88/359333688.db2.gz DVTJGVJVCYVCBE-SECBINFHSA-N 0 2 279.369 0.388 20 30 CCEDLN C[C@H](Oc1ccc(C#N)cc1)C(=O)N=c1cc(C(N)=O)[nH][nH]1 ZINC000611141708 363664625 /nfs/dbraw/zinc/66/46/25/363664625.db2.gz UXTLXCBQWHCMNP-QMMMGPOBSA-N 0 2 299.290 0.208 20 30 CCEDLN N#CC(CCc1ccccc1)C(=O)N[C@H](C#N)CO ZINC000597737672 361217887 /nfs/dbraw/zinc/21/78/87/361217887.db2.gz MMPWDIQZHNZPEI-CHWSQXEVSA-N 0 2 257.293 0.760 20 30 CCEDLN N#C[C@H](CO)NC(=O)[C@@H](C#N)CCc1ccccc1 ZINC000597737672 361217893 /nfs/dbraw/zinc/21/78/93/361217893.db2.gz MMPWDIQZHNZPEI-CHWSQXEVSA-N 0 2 257.293 0.760 20 30 CCEDLN C[C@@]1(C#N)CCN(C(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000598415385 361407266 /nfs/dbraw/zinc/40/72/66/361407266.db2.gz PNAPFLMHHYWDLL-JTQLQIEISA-N 0 2 267.314 0.365 20 30 CCEDLN Cn1nncc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000616175469 365202332 /nfs/dbraw/zinc/20/23/32/365202332.db2.gz WOSQVIKVHCPSCN-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN CN(C)c1cnc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)cn1 ZINC000566471025 291414180 /nfs/dbraw/zinc/41/41/80/291414180.db2.gz QSGBRDXYIHEJCD-UHFFFAOYSA-N 0 2 297.322 0.689 20 30 CCEDLN CC(C)(C)CN(CCC#N)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000188425762 388927806 /nfs/dbraw/zinc/92/78/06/388927806.db2.gz CIJNLMBKTFXHON-UHFFFAOYSA-N 0 2 297.384 0.978 20 30 CCEDLN N#C[C@H](c1ccccc1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000092643073 389030189 /nfs/dbraw/zinc/03/01/89/389030189.db2.gz QZBYFYMARWQWOL-CYBMUJFWSA-N 0 2 298.350 0.480 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@H+](C)CCCn1cc[nH+]c1 ZINC000130370558 389204647 /nfs/dbraw/zinc/20/46/47/389204647.db2.gz PVICOJXXLHSYHQ-ZDUSSCGKSA-N 0 2 277.372 0.966 20 30 CCEDLN Cc1cc(C(=O)NCCCC#N)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000342669649 389238115 /nfs/dbraw/zinc/23/81/15/389238115.db2.gz XJZHFJMNSKVHHL-UHFFFAOYSA-N 0 2 287.279 0.778 20 30 CCEDLN N#C[C@@H]1COCCN1C(=O)C1=NN(c2ccccc2)CC1=O ZINC000175902477 389549485 /nfs/dbraw/zinc/54/94/85/389549485.db2.gz DIEOLPZCGWOZCS-GFCCVEGCSA-N 0 2 298.302 0.942 20 30 CCEDLN COc1nn(C)cc1NS(=O)(=O)c1ccc(C#N)nc1 ZINC000352300272 389786880 /nfs/dbraw/zinc/78/68/80/389786880.db2.gz YSFGFWUCEQIUOL-UHFFFAOYSA-N 0 2 293.308 0.496 20 30 CCEDLN N#Cc1nc(NC(=O)C(=O)c2ccc(O)cc2)[nH]c1C#N ZINC000437002245 389990503 /nfs/dbraw/zinc/99/05/03/389990503.db2.gz GLRBOLKEOWXCDX-UHFFFAOYSA-N 0 2 281.231 0.680 20 30 CCEDLN C=C[C@@](C)(O)CC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000572883482 390809506 /nfs/dbraw/zinc/80/95/06/390809506.db2.gz MKXFOFZXIBNOAM-CYBMUJFWSA-N 0 2 280.328 0.543 20 30 CCEDLN Cc1ncc(NS(=O)(=O)c2cncc(C#N)c2)cn1 ZINC000357109182 144061265 /nfs/dbraw/zinc/06/12/65/144061265.db2.gz WNMYRHAIRQKCBR-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN CCC(=O)N1CC[C@@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000357263058 144075910 /nfs/dbraw/zinc/07/59/10/144075910.db2.gz TUJDARXQKOUQNE-SECBINFHSA-N 0 2 275.312 0.209 20 30 CCEDLN C#CCNC(=O)c1ccccc1NS(=O)(=O)N(C)C ZINC000078238234 177327629 /nfs/dbraw/zinc/32/76/29/177327629.db2.gz LUGVIBCSFDJHEV-UHFFFAOYSA-N 0 2 281.337 0.268 20 30 CCEDLN N#C[C@@H]1CN(Cc2nc(=O)c3sccc3[nH]2)CCO1 ZINC000107306938 261377675 /nfs/dbraw/zinc/37/76/75/261377675.db2.gz LUDBRUQUGLSNGJ-MRVPVSSYSA-N 0 2 276.321 0.709 20 30 CCEDLN C=CC[C@H](CO)CN=c1ccc(C(=O)OC)n[nH]1 ZINC000340903410 263308687 /nfs/dbraw/zinc/30/86/87/263308687.db2.gz VKCCZLFREHQFKZ-VIFPVBQESA-N 0 2 251.286 0.282 20 30 CCEDLN C[C@@H](CC#N)N(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738892877 581941675 /nfs/dbraw/zinc/94/16/75/581941675.db2.gz KVHREGHNWSUUNI-NSHDSACASA-N 0 2 254.334 0.516 20 30 CCEDLN C[C@@H](CC#N)[N@H+](C)CCN1CCN(C(=O)[O-])CC1 ZINC000738892877 581941676 /nfs/dbraw/zinc/94/16/76/581941676.db2.gz KVHREGHNWSUUNI-NSHDSACASA-N 0 2 254.334 0.516 20 30 CCEDLN C[C@@H](CC#N)[N@@H+](C)CCN1CCN(C(=O)[O-])CC1 ZINC000738892877 581941680 /nfs/dbraw/zinc/94/16/80/581941680.db2.gz KVHREGHNWSUUNI-NSHDSACASA-N 0 2 254.334 0.516 20 30 CCEDLN COc1ccc(OC)c(C(=O)NC2=NC(=O)CN2)c1 ZINC000056214094 330367183 /nfs/dbraw/zinc/36/71/83/330367183.db2.gz RPXBQOUFGZOOOL-UHFFFAOYSA-N 0 2 263.253 0.494 20 30 CCEDLN C=C(C)CNC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000154282691 330656349 /nfs/dbraw/zinc/65/63/49/330656349.db2.gz NNSWCTLNQQVTHJ-UHFFFAOYSA-N 0 2 274.280 0.638 20 30 CCEDLN C#C[C@@H](C)N(C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000491537480 332232604 /nfs/dbraw/zinc/23/26/04/332232604.db2.gz RBNUOYOXVPLVJH-MRVPVSSYSA-N 0 2 286.291 0.838 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000575925524 335131839 /nfs/dbraw/zinc/13/18/39/335131839.db2.gz RJUMATNEXZBWOW-MXWKQRLJSA-N 0 2 292.339 0.807 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)o2)nn1C ZINC000427645465 534493579 /nfs/dbraw/zinc/49/35/79/534493579.db2.gz NOESMHQHEXOVSR-UHFFFAOYSA-N 0 2 267.270 0.389 20 30 CCEDLN Cc1onc(CC(=O)NO[C@@H]2CCCCO2)c1C#N ZINC000779381867 581183256 /nfs/dbraw/zinc/18/32/56/581183256.db2.gz RHBGRRBPZKVSQJ-GFCCVEGCSA-N 0 2 265.269 0.972 20 30 CCEDLN CC[C@H](C#N)OC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000753423590 581540050 /nfs/dbraw/zinc/54/00/50/581540050.db2.gz AWPAGTHNEYLGLU-SECBINFHSA-N 0 2 274.280 0.719 20 30 CCEDLN CC(C)(C)[C@@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000754392947 581589939 /nfs/dbraw/zinc/58/99/39/581589939.db2.gz VCEKSIMYXLYOSX-NKWVEPMBSA-N 0 2 268.342 0.597 20 30 CCEDLN C=CCCCn1c(=O)c(-c2nn[nH]n2)cn(CC)c1=O ZINC000735412454 581641668 /nfs/dbraw/zinc/64/16/68/581641668.db2.gz BHRJGPBEOVFURK-UHFFFAOYSA-N 0 2 276.300 0.176 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)CCCN(C)C(=O)[O-])CC1 ZINC000736079177 581686948 /nfs/dbraw/zinc/68/69/48/581686948.db2.gz IVAFBBJJQCSTLV-UHFFFAOYSA-N 0 2 267.329 0.154 20 30 CCEDLN C=CCCOCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000757257073 581699991 /nfs/dbraw/zinc/69/99/91/581699991.db2.gz BZTZWJWJFKYQSH-QMMMGPOBSA-N 0 2 271.342 0.252 20 30 CCEDLN C=C1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1 ZINC000731052432 581751868 /nfs/dbraw/zinc/75/18/68/581751868.db2.gz PVHNWGWSYCNIMQ-UHFFFAOYSA-N 0 2 273.296 0.250 20 30 CCEDLN C/N=C1/NC(=O)C(CC(=O)Nc2cccc(O)c2)S1 ZINC000731357315 581764813 /nfs/dbraw/zinc/76/48/13/581764813.db2.gz FYZWOPMFLZQDBN-SECBINFHSA-N 0 2 279.321 0.938 20 30 CCEDLN C/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(O)c2)S1 ZINC000731357315 581764817 /nfs/dbraw/zinc/76/48/17/581764817.db2.gz FYZWOPMFLZQDBN-SECBINFHSA-N 0 2 279.321 0.938 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCn1cccn1 ZINC000770871170 581775442 /nfs/dbraw/zinc/77/54/42/581775442.db2.gz IIKFGJNNUIPHDH-JTQLQIEISA-N 0 2 271.280 0.598 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCCOC1 ZINC000770869432 581775522 /nfs/dbraw/zinc/77/55/22/581775522.db2.gz WMVYZAUCHMJJRO-NXEZZACHSA-N 0 2 261.281 0.738 20 30 CCEDLN C=CCN(C(=O)C[C@H]1SC(=N)NC1=O)C(C)C ZINC000742638934 581789170 /nfs/dbraw/zinc/78/91/70/581789170.db2.gz OKZXTIWFMGERJA-MRVPVSSYSA-N 0 2 255.343 0.966 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1cc[nH+]c(N(C)C)c1 ZINC000773979931 581950920 /nfs/dbraw/zinc/95/09/20/581950920.db2.gz NBDKWUPAGDRZKU-LLVKDONJSA-N 0 2 272.308 0.772 20 30 CCEDLN Cc1ccnc2[nH]c([C@@H](C#N)C(=O)[C@H]3CCN(C)C3=O)nc21 ZINC000774105430 581959497 /nfs/dbraw/zinc/95/94/97/581959497.db2.gz MQKWTDUTAUUACA-ZJUUUORDSA-N 0 2 297.318 0.921 20 30 CCEDLN COCCCOCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000776097857 582051219 /nfs/dbraw/zinc/05/12/19/582051219.db2.gz ROHDFQFNBFWDMT-JTQLQIEISA-N 0 2 279.296 0.365 20 30 CCEDLN CC(=NN1CC(=O)N(C)C1=O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000768382236 582106134 /nfs/dbraw/zinc/10/61/34/582106134.db2.gz NPRDHGZXALUHTE-UHFFFAOYSA-N 0 2 292.251 0.918 20 30 CCEDLN CC[S@@](C)(=O)=NS(=O)(=O)N[C@H](C#N)C(C)C ZINC000906065953 616012548 /nfs/dbraw/zinc/01/25/48/616012548.db2.gz WAEAQHWPYDEYPE-ANRSDYALSA-N 0 2 267.376 0.487 20 30 CCEDLN C=C(Br)C[NH+]1CCC(O)(C(=O)[O-])CC1 ZINC000833367715 604723792 /nfs/dbraw/zinc/72/37/92/604723792.db2.gz RYSXIYYJEURRPU-UHFFFAOYSA-N 0 2 264.119 0.807 20 30 CCEDLN C#CC[C@H](CCOC)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000863789296 613049673 /nfs/dbraw/zinc/04/96/73/613049673.db2.gz ZEGPJJKLKSHFER-BDAKNGLRSA-N 0 2 283.353 0.087 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H](CC)[N@@H+]1CCO[C@@H](CC)C1)C(=O)[O-] ZINC000910050096 613069284 /nfs/dbraw/zinc/06/92/84/613069284.db2.gz FFOPDINNDORIPK-AVGNSLFASA-N 0 2 296.367 0.469 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H](CC)[N@H+]1CCO[C@@H](CC)C1)C(=O)[O-] ZINC000910050096 613069286 /nfs/dbraw/zinc/06/92/86/613069286.db2.gz FFOPDINNDORIPK-AVGNSLFASA-N 0 2 296.367 0.469 20 30 CCEDLN C#C[C@H](C)NC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000923218663 613115539 /nfs/dbraw/zinc/11/55/39/613115539.db2.gz WONWVUHJVHCZQR-DTWKUNHWSA-N 0 2 263.301 0.421 20 30 CCEDLN C#Cc1cncc(C(=O)NN2C(=O)N[C@](C)(CC)C2=O)c1 ZINC000806309335 613218623 /nfs/dbraw/zinc/21/86/23/613218623.db2.gz RBWZUBYYTODVRK-CQSZACIVSA-N 0 2 286.291 0.428 20 30 CCEDLN C=C(C)CONC(=O)CS[C@@H]1CCS(=O)(=O)C1 ZINC000846540455 613352506 /nfs/dbraw/zinc/35/25/06/613352506.db2.gz WELKEOBGAFKKGA-SECBINFHSA-N 0 2 279.383 0.531 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910291591 613356123 /nfs/dbraw/zinc/35/61/23/613356123.db2.gz JYFCQPJHNKXGRN-WDEREUQCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CC1(S(=O)(=O)[N-]C(=O)C[C@H](C)n2cc[nH+]c2)CC1 ZINC000870838818 613450797 /nfs/dbraw/zinc/45/07/97/613450797.db2.gz NKCZRVOYCLKMSK-JTQLQIEISA-N 0 2 283.353 0.999 20 30 CCEDLN CC#CC[C@@H](CO)NS(=O)(=O)N=S(=O)(CC)CC ZINC000867454658 613650440 /nfs/dbraw/zinc/65/04/40/613650440.db2.gz ISRQLCYEMDHAKM-JTQLQIEISA-N 0 2 296.414 0.103 20 30 CCEDLN C=CC[N@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852734390 613702940 /nfs/dbraw/zinc/70/29/40/613702940.db2.gz APBRVEJIJNWDFT-SFYZADRCSA-N 0 2 280.246 0.769 20 30 CCEDLN C=CC[N@@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852734390 613702941 /nfs/dbraw/zinc/70/29/41/613702941.db2.gz APBRVEJIJNWDFT-SFYZADRCSA-N 0 2 280.246 0.769 20 30 CCEDLN C=CCOCCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000855775439 613880031 /nfs/dbraw/zinc/88/00/31/613880031.db2.gz VHHKJXLTXKFFIH-QMMMGPOBSA-N 0 2 271.342 0.252 20 30 CCEDLN CCCS(=O)(=O)Nc1nc2n(c1C#N)CCOC2 ZINC000903691099 614969241 /nfs/dbraw/zinc/96/92/41/614969241.db2.gz FYTOJDMBYYNRKO-UHFFFAOYSA-N 0 2 270.314 0.437 20 30 CCEDLN C#CC[N@@H+](C)[C@@H]1CCCN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC001027435668 625881112 /nfs/dbraw/zinc/88/11/12/625881112.db2.gz IGOVDMDUDFNCFV-CQSZACIVSA-N 0 2 274.368 0.898 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(NC(=O)c2cncc3nc[nH]c32)C1 ZINC000993541920 637816387 /nfs/dbraw/zinc/81/63/87/637816387.db2.gz OGUKULKCVPRTJB-MRVPVSSYSA-N 0 2 298.306 0.058 20 30 CCEDLN N#CCN1CCC(NC(=O)C(F)C(F)(F)F)CC1 ZINC000810362150 640931340 /nfs/dbraw/zinc/93/13/40/640931340.db2.gz LFBQDFNDGSJQAA-QMMMGPOBSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN1CCC(NC(=O)[C@H](F)C(F)(F)F)CC1 ZINC000810362150 640931346 /nfs/dbraw/zinc/93/13/46/640931346.db2.gz LFBQDFNDGSJQAA-QMMMGPOBSA-N 0 2 267.226 0.991 20 30 CCEDLN COC(=O)c1c[nH]c(OC2CN(CCC#N)C2)n1 ZINC001230281716 805591520 /nfs/dbraw/zinc/59/15/20/805591520.db2.gz FFMIWSAHCJPQGK-UHFFFAOYSA-N 0 2 250.258 0.173 20 30 CCEDLN COC(C)(C)[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120875469 798953678 /nfs/dbraw/zinc/95/36/78/798953678.db2.gz XFJPRQDKQSEVRR-SSDOTTSWSA-N 0 2 266.301 0.171 20 30 CCEDLN CS[C@H]1C[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001120954206 798968445 /nfs/dbraw/zinc/96/84/45/798968445.db2.gz DZMVQIVSKQODHM-LJGSYFOKSA-N 0 2 266.326 0.251 20 30 CCEDLN N#CCN1CCCO[C@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001149746480 800296264 /nfs/dbraw/zinc/29/62/64/800296264.db2.gz RQYQHLKUGYIGAT-RKDXNWHRSA-N 0 2 297.252 0.617 20 30 CCEDLN N#CCN1CCCO[C@H](CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001149746480 800296267 /nfs/dbraw/zinc/29/62/67/800296267.db2.gz RQYQHLKUGYIGAT-RKDXNWHRSA-N 0 2 297.252 0.617 20 30 CCEDLN N=C(c1nonc1N)N(O)C(=O)c1c[nH]c2cnccc21 ZINC001153001630 800579998 /nfs/dbraw/zinc/57/99/98/800579998.db2.gz ZOFBLHQOCXIRDU-UHFFFAOYSA-N 0 2 287.239 0.385 20 30 CCEDLN C#CCNC(=O)CN(CC)[C@H](C)CNC(=O)C[C@@H](C)CC ZINC001153001512 800580577 /nfs/dbraw/zinc/58/05/77/800580577.db2.gz UEQKPCMQKKFZAJ-UONOGXRCSA-N 0 2 295.427 0.999 20 30 CCEDLN N#Cc1nc(Nc2c(O)[nH]c(=O)[nH]c2=S)ccc1Cl ZINC001160847919 802029923 /nfs/dbraw/zinc/02/99/23/802029923.db2.gz RQKFPOBMJHPWFZ-SSDOTTSWSA-N 0 2 295.711 0.554 20 30 CCEDLN N#Cc1cnc2ccnn2c1NS(=O)(=O)C1CC1 ZINC001259270251 808742269 /nfs/dbraw/zinc/74/22/69/808742269.db2.gz FLGYGBDJQVGKMS-UHFFFAOYSA-N 0 2 263.282 0.505 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cnc(Cl)c(F)c2)c1=O ZINC001166384792 802903707 /nfs/dbraw/zinc/90/37/07/802903707.db2.gz UZWZBTYNHJESEB-UHFFFAOYSA-N 0 2 280.646 0.644 20 30 CCEDLN CC[C@H](C#CC(=O)OC)Oc1nc2nc[nH]c2c(=S)[nH]1 ZINC001226786402 805281794 /nfs/dbraw/zinc/28/17/94/805281794.db2.gz QLMWRDQEMNPLKN-SSDOTTSWSA-N 0 2 292.320 0.975 20 30 CCEDLN C#CC(C#C)Oc1[nH]c(=O)nnc1Br ZINC001227066173 805316759 /nfs/dbraw/zinc/31/67/59/805316759.db2.gz GBBDCNLDDMVGDG-UHFFFAOYSA-N 0 2 254.043 0.354 20 30 CCEDLN C#CC[NH+]1CCC([C@@H](C)NC(=O)Cc2c[nH]c[nH+]2)CC1 ZINC001279096794 808682799 /nfs/dbraw/zinc/68/27/99/808682799.db2.gz HSFVMQKLBFNVEY-GFCCVEGCSA-N 0 2 274.368 0.802 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1cccc(C#N)c1F ZINC001259024411 808722381 /nfs/dbraw/zinc/72/23/81/808722381.db2.gz PEUFNSIZFFHLBY-UHFFFAOYSA-N 0 2 272.257 0.612 20 30 CCEDLN C=CCS(=O)(=O)Nc1nc(Cl)cnc1C(=O)OC ZINC001259923409 808805257 /nfs/dbraw/zinc/80/52/57/808805257.db2.gz IQUWWYYUXKIRON-UHFFFAOYSA-N 0 2 291.716 0.844 20 30 CCEDLN COCCS(=O)(=O)Nc1ccc(C#N)cc1O ZINC001259972154 808832754 /nfs/dbraw/zinc/83/27/54/808832754.db2.gz RTPBVWBTQWKJEK-UHFFFAOYSA-N 0 2 256.283 0.652 20 30 CCEDLN C#CCCCC(=O)NC[C@@H]1CCC[N@@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001267267650 811068430 /nfs/dbraw/zinc/06/84/30/811068430.db2.gz SMNASBDNVGOLLX-NSHDSACASA-N 0 2 291.355 0.394 20 30 CCEDLN C#CCCCC(=O)NC[C@@H]1CCC[N@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001267267650 811068437 /nfs/dbraw/zinc/06/84/37/811068437.db2.gz SMNASBDNVGOLLX-NSHDSACASA-N 0 2 291.355 0.394 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccsc2)CCC1=O ZINC001185368973 844410440 /nfs/dbraw/zinc/41/04/40/844410440.db2.gz KDDPDXRDEDFFRC-QMMMGPOBSA-N 0 2 270.335 0.851 20 30 CCEDLN Cc1nc(C#N)cc(NCCCc2n[nH]c(=O)[nH]2)n1 ZINC001185498195 844426429 /nfs/dbraw/zinc/42/64/29/844426429.db2.gz QNIGHDFAPUGKNK-UHFFFAOYSA-N 0 2 259.273 0.525 20 30 CCEDLN Cn1c(=O)[nH]c(NCC(C)(C)CC#N)c(C#N)c1=O ZINC001186669140 844583187 /nfs/dbraw/zinc/58/31/87/844583187.db2.gz BPRYGKQFAVNFGN-UHFFFAOYSA-N 0 2 261.285 0.297 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)NCCCNCC#N ZINC001176804367 842410721 /nfs/dbraw/zinc/41/07/21/842410721.db2.gz NAFFDMKLHRPIAQ-UHFFFAOYSA-N 0 2 294.277 0.063 20 30 CCEDLN C#Cc1cnc(NS(=O)(=O)CCOCC)c(C#C)n1 ZINC001187250569 844688138 /nfs/dbraw/zinc/68/81/38/844688138.db2.gz PLTFDXSAHYSOBD-UHFFFAOYSA-N 0 2 279.321 0.217 20 30 CCEDLN CONC(=O)CNc1cc(F)c(C#N)cc1[N+](=O)[O-] ZINC001187774436 844756794 /nfs/dbraw/zinc/75/67/94/844756794.db2.gz TVIZJTDAKRNTOP-UHFFFAOYSA-N 0 2 268.204 0.695 20 30 CCEDLN C=C(Br)Cn1c(=O)[nH]cc(C#N)c1=O ZINC001189575643 845174493 /nfs/dbraw/zinc/17/44/93/845174493.db2.gz ZCKODDXVGFOZEE-UHFFFAOYSA-N 0 2 256.059 0.317 20 30 CCEDLN N#C[C@@H]1CNCCN1C(=O)c1cc(F)c(O)cc1F ZINC001192860465 845923677 /nfs/dbraw/zinc/92/36/77/845923677.db2.gz UOMXWRTUBLMJAP-SSDOTTSWSA-N 0 2 267.235 0.608 20 30 CCEDLN N#CCS(=O)(=O)Nc1cnc2c(C3CC3)cnn2c1 ZINC001192942775 845930173 /nfs/dbraw/zinc/93/01/73/845930173.db2.gz BCLIJHVOQIFUOK-UHFFFAOYSA-N 0 2 277.309 0.872 20 30 CCEDLN CCOC(=O)[C@@H](NS(=O)(=O)CC#N)c1ccccn1 ZINC001192995992 845949954 /nfs/dbraw/zinc/94/99/54/845949954.db2.gz OCSXJEXNGKSJNU-JTQLQIEISA-N 0 2 283.309 0.129 20 30 CCEDLN N#Cc1ccc(C(=O)Nc2[nH]c(=O)nc3nc[nH]c32)c(O)c1 ZINC001195765203 846613796 /nfs/dbraw/zinc/61/37/96/846613796.db2.gz XCNWGGLSBPXDHD-UHFFFAOYSA-N 0 2 296.246 0.888 20 30 CCEDLN CCOC(=O)CS(=O)(=O)Nc1ccc(C#N)c(OC)c1 ZINC001195974808 846656317 /nfs/dbraw/zinc/65/63/17/846656317.db2.gz KZPVQWXQDSRZEJ-UHFFFAOYSA-N 0 2 298.320 0.872 20 30 CCEDLN N#C[C@H]1CN(C(=O)NC(=O)c2ccccc2)CCC1=O ZINC001202450463 847900869 /nfs/dbraw/zinc/90/08/69/847900869.db2.gz RTVDJVVCOGZTIW-NSHDSACASA-N 0 2 271.276 0.951 20 30 CCEDLN C=C1CC(C)(C(=O)N(C)C2CN(Cc3n[nH]c(=O)[nH]3)C2)C1 ZINC001043814829 850940019 /nfs/dbraw/zinc/94/00/19/850940019.db2.gz RTPHNAJFMJNNLE-UHFFFAOYSA-N 0 2 291.355 0.509 20 30 CCEDLN C#CC[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cn1cc[nH+]c1C)C2 ZINC001096549571 852305660 /nfs/dbraw/zinc/30/56/60/852305660.db2.gz GFJOMUYSLXVWRS-RDBSUJKOSA-N 0 2 272.352 0.546 20 30 CCEDLN C=CCN1CC2(C1)CN(C(=O)C(F)C(F)(F)F)CCO2 ZINC001053262789 852720785 /nfs/dbraw/zinc/72/07/85/852720785.db2.gz CRXUEQQYHOIENU-SECBINFHSA-N 0 2 296.264 0.986 20 30 CCEDLN C=CCN1CC2(C1)CN(C(=O)[C@@H](F)C(F)(F)F)CCO2 ZINC001053262789 852720790 /nfs/dbraw/zinc/72/07/90/852720790.db2.gz CRXUEQQYHOIENU-SECBINFHSA-N 0 2 296.264 0.986 20 30 CCEDLN C=C[C@](C)(CC)C(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001481692764 893021118 /nfs/dbraw/zinc/02/11/18/893021118.db2.gz QTRONJXIPPVLAM-IINYFYTJSA-N 0 2 293.371 0.803 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)Nn2ccnn2)cc1C#N ZINC001363017996 893669626 /nfs/dbraw/zinc/66/96/26/893669626.db2.gz COUOVHSDVHQXGF-UHFFFAOYSA-N 0 2 276.281 0.356 20 30 CCEDLN C[C@@H]1CC[C@H](C)CN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001515539728 896071233 /nfs/dbraw/zinc/07/12/33/896071233.db2.gz ZCGDJEATZBIQNA-DTWKUNHWSA-N 0 2 262.313 0.570 20 30 CCEDLN N#CCNCC1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001485091574 896767347 /nfs/dbraw/zinc/76/73/47/896767347.db2.gz BTJJXSVHGOZPSW-RRQHEKLDSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNCC1CC(NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001485091574 896767358 /nfs/dbraw/zinc/76/73/58/896767358.db2.gz BTJJXSVHGOZPSW-RRQHEKLDSA-N 0 2 267.226 0.895 20 30 CCEDLN C[C@@]1(CNC(=O)C(F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956770 897602523 /nfs/dbraw/zinc/60/25/23/897602523.db2.gz PNOYWJFSTCQCKQ-WCBMZHEXSA-N 0 2 297.252 0.617 20 30 CCEDLN C[C@@]1(CNC(=O)[C@H](F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956770 897602537 /nfs/dbraw/zinc/60/25/37/897602537.db2.gz PNOYWJFSTCQCKQ-WCBMZHEXSA-N 0 2 297.252 0.617 20 30 CCEDLN C[C@]1(CNC(=O)C(F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956771 897603239 /nfs/dbraw/zinc/60/32/39/897603239.db2.gz PNOYWJFSTCQCKQ-WPRPVWTQSA-N 0 2 297.252 0.617 20 30 CCEDLN C[C@]1(CNC(=O)[C@H](F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956771 897603250 /nfs/dbraw/zinc/60/32/50/897603250.db2.gz PNOYWJFSTCQCKQ-WPRPVWTQSA-N 0 2 297.252 0.617 20 30 CCEDLN C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cn1c[nH+]cc1C ZINC001032522792 897697006 /nfs/dbraw/zinc/69/70/06/897697006.db2.gz ROUYESZJNANVNH-STQMWFEESA-N 0 2 260.341 0.663 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2coc(C3CC3)n2)c1=O ZINC001459138811 902263001 /nfs/dbraw/zinc/26/30/01/902263001.db2.gz YLJBGHZYEAUZFQ-UHFFFAOYSA-N 0 2 258.237 0.322 20 30 CCEDLN COCCC(C)(C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337875326 921300957 /nfs/dbraw/zinc/30/09/57/921300957.db2.gz LHPLITJAGZQLKP-UHFFFAOYSA-N 0 2 266.301 0.172 20 30 CCEDLN C#CCN1CCC[C@H]1C(=O)N1CCC[C@H]1C[N@H+](C)CCF ZINC001328732362 915393572 /nfs/dbraw/zinc/39/35/72/915393572.db2.gz DMPNUJDCDBZJQW-GJZGRUSLSA-N 0 2 295.402 0.976 20 30 CCEDLN C[C@H](C(=O)Nc1nc(C#N)c(C#N)[n-]1)n1cc[nH+]c1 ZINC001332227310 917970388 /nfs/dbraw/zinc/97/03/88/917970388.db2.gz LTZIPLKDIWBKKL-SSDOTTSWSA-N 0 2 255.241 0.549 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1ccnc(OC)n1)C(=O)[O-] ZINC001334025496 919325728 /nfs/dbraw/zinc/32/57/28/919325728.db2.gz NCOGLHBNLYKRJG-JTQLQIEISA-N 0 2 267.285 0.231 20 30 CCEDLN Cc1cc(NC(=O)NCc2n[nH]c(=O)[nH]2)ncc1C#N ZINC001414479103 920341790 /nfs/dbraw/zinc/34/17/90/920341790.db2.gz BGWLOBKGCJFCGO-UHFFFAOYSA-N 0 2 273.256 0.407 20 30 CCEDLN C#CC[C@@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336678779 920921536 /nfs/dbraw/zinc/92/15/36/920921536.db2.gz JOYYPOHNHVBSGP-SNVBAGLBSA-N 0 2 272.308 0.185 20 30 CCEDLN Cn1c(=O)[nH]c(NC2CCC=CCC2)c(C#N)c1=O ZINC001336710253 920944302 /nfs/dbraw/zinc/94/43/02/920944302.db2.gz FZUXQFZSUMFZNI-UHFFFAOYSA-N 0 2 260.297 0.856 20 30 CCEDLN CN1CC[C@@H](C(=O)[C@H](C#N)c2cccc(F)n2)C1=O ZINC001342670671 923047291 /nfs/dbraw/zinc/04/72/91/923047291.db2.gz BJVFHGSEJIKDNN-DTWKUNHWSA-N 0 2 261.256 0.875 20 30 CCEDLN C[C@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@H]1C ZINC001348063531 924589224 /nfs/dbraw/zinc/58/92/24/924589224.db2.gz QUZPOCOLCAGLMI-DTWKUNHWSA-N 0 2 262.313 0.428 20 30 CCEDLN C=CCC[C@H]1CCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001348389235 924672935 /nfs/dbraw/zinc/67/29/35/924672935.db2.gz YEXBYHSSJBTPBJ-JTQLQIEISA-N 0 2 274.324 0.880 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC001354046435 925997188 /nfs/dbraw/zinc/99/71/88/925997188.db2.gz BJTFMENLQFUQPX-NXEZZACHSA-N 0 2 263.297 0.591 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCc3ccc(C#N)cc32)c(C#N)c1=O ZINC001363140686 928911363 /nfs/dbraw/zinc/91/13/63/928911363.db2.gz FXDXVTQJCCMYON-UHFFFAOYSA-N 0 2 293.286 0.511 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001428224089 929200007 /nfs/dbraw/zinc/20/00/07/929200007.db2.gz VRKMBPNBSYGYCR-WCTZXXKLSA-N 0 2 295.236 0.810 20 30 CCEDLN C[C@H](C#N)C(=O)N[C@H]1C[C@H](NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001428224089 929200013 /nfs/dbraw/zinc/20/00/13/929200013.db2.gz VRKMBPNBSYGYCR-WCTZXXKLSA-N 0 2 295.236 0.810 20 30 CCEDLN C[N@H+](CCC(=O)[O-])CCS(=O)(=O)c1ccc(C#N)cn1 ZINC001610934937 970794671 /nfs/dbraw/zinc/79/46/71/970794671.db2.gz FSOYQXJMLXWHOF-UHFFFAOYSA-N 0 2 297.336 0.133 20 30 CCEDLN C[N@@H+](CCC(=O)[O-])CCS(=O)(=O)c1ccc(C#N)cn1 ZINC001610934937 970794676 /nfs/dbraw/zinc/79/46/76/970794676.db2.gz FSOYQXJMLXWHOF-UHFFFAOYSA-N 0 2 297.336 0.133 20 30 CCEDLN N#CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1 ZINC001594609471 956191709 /nfs/dbraw/zinc/19/17/09/956191709.db2.gz AJMYANDBFJYLHJ-LLVKDONJSA-N 0 2 265.244 0.181 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC001588538492 958941380 /nfs/dbraw/zinc/94/13/80/958941380.db2.gz IUCLVVZJDVJIJS-TVQRCGJNSA-N 0 2 276.296 0.319 20 30 CCEDLN COc1cc(C[N@@H+]2C[C@@H](O)C[C@@H]2C(=O)[O-])ccc1C#N ZINC000235007878 960381055 /nfs/dbraw/zinc/38/10/55/960381055.db2.gz KYGDBPZELBZKIU-NWDGAFQWSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1cc(C[N@H+]2C[C@@H](O)C[C@@H]2C(=O)[O-])ccc1C#N ZINC000235007878 960381056 /nfs/dbraw/zinc/38/10/56/960381056.db2.gz KYGDBPZELBZKIU-NWDGAFQWSA-N 0 2 276.292 0.587 20 30 CCEDLN N#CC1(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])CC2(CC2)C1 ZINC001571034830 960512649 /nfs/dbraw/zinc/51/26/49/960512649.db2.gz XAAQSFVMKAYSOR-JTQLQIEISA-N 0 2 288.307 0.606 20 30 CCEDLN N#CC1(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])CC2(CC2)C1 ZINC001571034830 960512673 /nfs/dbraw/zinc/51/26/73/960512673.db2.gz XAAQSFVMKAYSOR-JTQLQIEISA-N 0 2 288.307 0.606 20 30 CCEDLN C#C[C@H]([NH2+]Cc1cc(C(=O)[O-])no1)[C@H]1CCCO1 ZINC001588377079 983355134 /nfs/dbraw/zinc/35/51/34/983355134.db2.gz IUYFXFXFUBSUDF-GXSJLCMTSA-N 0 2 250.254 0.643 20 30 CCEDLN C#CC[NH+](CC#C)[C@@H]1CCCN(CCC(=O)[O-])C1=O ZINC001588464980 983495341 /nfs/dbraw/zinc/49/53/41/983495341.db2.gz ZIYXSSUUBOFJKO-GFCCVEGCSA-N 0 2 262.309 0.021 20 30 CCEDLN C#Cc1ccccc1CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588528712 983577783 /nfs/dbraw/zinc/57/77/83/983577783.db2.gz FDIJVCGBPKAIKL-CQSZACIVSA-N 0 2 297.314 0.746 20 30 CCEDLN C#Cc1ccccc1CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588528712 983577786 /nfs/dbraw/zinc/57/77/86/983577786.db2.gz FDIJVCGBPKAIKL-CQSZACIVSA-N 0 2 297.314 0.746 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC001588624471 983732767 /nfs/dbraw/zinc/73/27/67/983732767.db2.gz JUWBGMSGKWRRKH-LLVKDONJSA-N 0 2 270.329 0.244 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC001588624471 983732769 /nfs/dbraw/zinc/73/27/69/983732769.db2.gz JUWBGMSGKWRRKH-LLVKDONJSA-N 0 2 270.329 0.244 20 30 CCEDLN C=C1C[NH+](C[C@H](O)COc2ccc(C(=O)[O-])cc2)C1 ZINC001588650442 983771985 /nfs/dbraw/zinc/77/19/85/983771985.db2.gz AJBMMZDJZRRJMS-LBPRGKRZSA-N 0 2 263.293 0.996 20 30 CCEDLN C=CC(C)(C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588672474 983825331 /nfs/dbraw/zinc/82/53/31/983825331.db2.gz SOJFWWKXMVQEDD-SECBINFHSA-N 0 2 251.286 0.734 20 30 CCEDLN C=CC(C)(C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588672474 983825335 /nfs/dbraw/zinc/82/53/35/983825335.db2.gz SOJFWWKXMVQEDD-SECBINFHSA-N 0 2 251.286 0.734 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1nn(C)cc1C)C(=O)[O-] ZINC001588867280 984431629 /nfs/dbraw/zinc/43/16/29/984431629.db2.gz YXCQAMNNYSSKJC-LLVKDONJSA-N 0 2 253.302 0.474 20 30 CCEDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CCO[C@H](C)C#N ZINC001598762097 995787390 /nfs/dbraw/zinc/78/73/90/995787390.db2.gz TYJLNLBMCBENQT-MXWKQRLJSA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@H+]1CCO[C@H](C)C#N ZINC001598762097 995787399 /nfs/dbraw/zinc/78/73/99/995787399.db2.gz TYJLNLBMCBENQT-MXWKQRLJSA-N 0 2 284.312 0.253 20 30 CCEDLN CO[C@@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2C#N)C[C@H]1O ZINC001599323523 997623845 /nfs/dbraw/zinc/62/38/45/997623845.db2.gz XTAYZRDKFLXKOL-CHWSQXEVSA-N 0 2 276.292 0.448 20 30 CCEDLN CO[C@@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2C#N)C[C@H]1O ZINC001599323523 997623850 /nfs/dbraw/zinc/62/38/50/997623850.db2.gz XTAYZRDKFLXKOL-CHWSQXEVSA-N 0 2 276.292 0.448 20 30 CCEDLN COc1cc(C#N)ccc1C[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC001599347995 998042941 /nfs/dbraw/zinc/04/29/41/998042941.db2.gz OWGXOCVQMLOKHA-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1cc(C#N)ccc1C[N@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC001599347995 998042951 /nfs/dbraw/zinc/04/29/51/998042951.db2.gz OWGXOCVQMLOKHA-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN Cc1nn(C)c(C)c1C[C@@H](C)C(=O)N=c1[nH][nH]cc1C#N ZINC000601640650 362337353 /nfs/dbraw/zinc/33/73/53/362337353.db2.gz KACCZEKKBORHCC-MRVPVSSYSA-N 0 2 286.339 0.871 20 30 CCEDLN CCOC(=O)C[C@H](O)C(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710947 362361460 /nfs/dbraw/zinc/36/14/60/362361460.db2.gz MFQQVPDLVIMXPP-NSHDSACASA-N 0 2 280.255 0.950 20 30 CCEDLN CN1CC[N@@H+](C)C[C@@H]1C[NH2+]Cc1ccc(C#N)cc1 ZINC000225315817 352001361 /nfs/dbraw/zinc/00/13/61/352001361.db2.gz GNWBVFUGZBXJGC-HNNXBMFYSA-N 0 2 258.369 0.894 20 30 CCEDLN Cc1cc(NCCCc2n[nH]c(=O)[nH]2)c(C#N)cn1 ZINC000425236582 235275646 /nfs/dbraw/zinc/27/56/46/235275646.db2.gz QINNFENPZSEKPU-UHFFFAOYSA-N 0 2 258.285 0.552 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCC[C@@H](C(N)=O)C2)[nH]c1C#N ZINC000348728453 355966778 /nfs/dbraw/zinc/96/67/78/355966778.db2.gz LAVCFPXQVAMUER-SFYZADRCSA-N 0 2 286.295 0.383 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1coc(C(N)=O)c1 ZINC000359718706 356878529 /nfs/dbraw/zinc/87/85/29/356878529.db2.gz QIMBYIOWAPZGIE-UHFFFAOYSA-N 0 2 285.263 0.525 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1nccn2ccnc12 ZINC000359721238 356879113 /nfs/dbraw/zinc/87/91/13/356879113.db2.gz XVCFHCLVEMERHO-UHFFFAOYSA-N 0 2 293.290 0.876 20 30 CCEDLN COc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)nc1 ZINC000359982254 356930415 /nfs/dbraw/zinc/93/04/15/356930415.db2.gz VRKZYZCGEHEXON-UHFFFAOYSA-N 0 2 268.236 0.809 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3n2CCCC3)c1C#N ZINC000377241917 357557534 /nfs/dbraw/zinc/55/75/34/357557534.db2.gz KMHUFUZYSMFJBH-UHFFFAOYSA-N 0 2 270.296 0.797 20 30 CCEDLN N#CCC1(CNS(=O)(=O)NCC(F)(F)F)CC1 ZINC000404141774 357817091 /nfs/dbraw/zinc/81/70/91/357817091.db2.gz ZFKWWXBDIIUVNP-UHFFFAOYSA-N 0 2 271.264 0.667 20 30 CCEDLN N#Cc1cc(O)cc(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000589188492 359367800 /nfs/dbraw/zinc/36/78/00/359367800.db2.gz CXVUSZNPINXVRW-UHFFFAOYSA-N 0 2 259.225 0.018 20 30 CCEDLN COC(=O)Cc1cccc(C(=O)N=c2[nH][nH]c(C)c2C#N)c1 ZINC000588716014 359333059 /nfs/dbraw/zinc/33/30/59/359333059.db2.gz FMZNUFATLFALTO-UHFFFAOYSA-N 0 2 298.302 0.980 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)C1 ZINC000592848463 359954306 /nfs/dbraw/zinc/95/43/06/359954306.db2.gz XKPAESBRXXRSGI-ZDUSSCGKSA-N 0 2 291.263 0.791 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000592923756 359982493 /nfs/dbraw/zinc/98/24/93/359982493.db2.gz GZQAAORHGITXHD-SECBINFHSA-N 0 2 278.264 0.805 20 30 CCEDLN Cc1[nH]nc(C(=O)N2CCSC[C@@H]2C#N)c1O ZINC000611407416 363713379 /nfs/dbraw/zinc/71/33/79/363713379.db2.gz IRAFOEGVEHHALB-ZETCQYMHSA-N 0 2 252.299 0.505 20 30 CCEDLN C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cscn1 ZINC000596428771 360891877 /nfs/dbraw/zinc/89/18/77/360891877.db2.gz CNNHCOYHZZIJBJ-SSDOTTSWSA-N 0 2 291.336 0.585 20 30 CCEDLN C[C@@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)n1cncn1 ZINC000564001233 291262745 /nfs/dbraw/zinc/26/27/45/291262745.db2.gz SDJGIJNKTHIIMS-ZETCQYMHSA-N 0 2 271.284 0.372 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@H]2C[C@H](O)C2)cc1C#N ZINC000598529687 361439521 /nfs/dbraw/zinc/43/95/21/361439521.db2.gz KPLCGYLGCQJHRM-ZKCHVHJHSA-N 0 2 279.321 0.634 20 30 CCEDLN CCOCCn1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000598664083 361474585 /nfs/dbraw/zinc/47/45/85/361474585.db2.gz YJJPGCHVIPINNZ-UHFFFAOYSA-N 0 2 299.294 0.638 20 30 CCEDLN C=C[C@](C)(O)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000614518673 364646960 /nfs/dbraw/zinc/64/69/60/364646960.db2.gz KELMNCDYJLQCPE-PELKAZGASA-N 0 2 266.301 0.153 20 30 CCEDLN C=CC[C@@H]1CCN(C(=O)C(=O)N=c2ncn(C(C)C)[nH]2)C1 ZINC000627733224 369085945 /nfs/dbraw/zinc/08/59/45/369085945.db2.gz OMOSWTOWFLOSAU-LLVKDONJSA-N 0 2 291.355 0.644 20 30 CCEDLN N#CCNC[C@H](NC(=O)[C@H](F)C(F)(F)F)C1CC1 ZINC001276590600 803547847 /nfs/dbraw/zinc/54/78/47/803547847.db2.gz YRIWLCMZXMXJMY-YUMQZZPRSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNC[C@H](NC(=O)C(F)C(F)(F)F)C1CC1 ZINC001276590600 803547844 /nfs/dbraw/zinc/54/78/44/803547844.db2.gz YRIWLCMZXMXJMY-YUMQZZPRSA-N 0 2 267.226 0.895 20 30 CCEDLN C=CCCCCNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640338887 376330925 /nfs/dbraw/zinc/33/09/25/376330925.db2.gz SQAPUPWQZPOIIA-UHFFFAOYSA-N 0 2 277.328 0.736 20 30 CCEDLN CC(=O)N[C@@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)C(C)C ZINC000571237661 291801197 /nfs/dbraw/zinc/80/11/97/291801197.db2.gz NYAMAAJIXNELMK-LLVKDONJSA-N 0 2 289.339 0.680 20 30 CCEDLN CC(C)(C)C(=O)NCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000026272119 388821076 /nfs/dbraw/zinc/82/10/76/388821076.db2.gz IGPRMXKFABOZEL-UHFFFAOYSA-N 0 2 274.284 0.254 20 30 CCEDLN C=CCn1c(=[NH2+])[n-]nc1SCC(=O)NC1(C#N)CCC1 ZINC000343835596 389274007 /nfs/dbraw/zinc/27/40/07/389274007.db2.gz SPDLTEQPCCDISF-UHFFFAOYSA-N 0 2 292.368 0.531 20 30 CCEDLN N#C[C@H]1CN(C(=O)N=c2cccn[nH]2)CCN1C1CC1 ZINC000371985372 389441069 /nfs/dbraw/zinc/44/10/69/389441069.db2.gz SBRLVOYGDIIHGM-NSHDSACASA-N 0 2 272.312 0.103 20 30 CCEDLN COCc1nc(S(=O)(=O)Cc2ccccc2C#N)n[nH]1 ZINC000429877563 389773119 /nfs/dbraw/zinc/77/31/19/389773119.db2.gz MDXKCTRYRKSNHA-UHFFFAOYSA-N 0 2 292.320 0.797 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C)C2(C#N)CCC2)s1 ZINC000352414000 389806901 /nfs/dbraw/zinc/80/69/01/389806901.db2.gz CXCAHKTVCCPWNW-UHFFFAOYSA-N 0 2 265.342 0.449 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc(-n3cncn3)c2)c1C#N ZINC000431672105 389864129 /nfs/dbraw/zinc/86/41/29/389864129.db2.gz GCJRTPOBELMRJU-UHFFFAOYSA-N 0 2 293.290 0.845 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000436793246 389984749 /nfs/dbraw/zinc/98/47/49/389984749.db2.gz JYOQPWONTCJFRP-SSDOTTSWSA-N 0 2 252.226 0.577 20 30 CCEDLN C[C@@H](C#N)CNC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000539210796 390202608 /nfs/dbraw/zinc/20/26/08/390202608.db2.gz GVAJYQYEVLEBMU-ZETCQYMHSA-N 0 2 295.368 0.472 20 30 CCEDLN N#CC1(NC(=O)c2cccc3[nH]nnc32)CCOCC1 ZINC000541892094 390252145 /nfs/dbraw/zinc/25/21/45/390252145.db2.gz INYUFCBSJUNPQX-UHFFFAOYSA-N 0 2 271.280 0.760 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cncc(-n3ccnn3)c2)c1C#N ZINC000357231669 144071306 /nfs/dbraw/zinc/07/13/06/144071306.db2.gz LUNLALWWKNVKBB-UHFFFAOYSA-N 0 2 294.278 0.240 20 30 CCEDLN C=CCC1(C(=O)N=c2ccc(C(=O)NC)n[nH]2)CCC1 ZINC000650818266 397767308 /nfs/dbraw/zinc/76/73/08/397767308.db2.gz CPGKRVPXRFCRHO-UHFFFAOYSA-N 0 2 274.324 0.943 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)nc1 ZINC000551987740 286144093 /nfs/dbraw/zinc/14/40/93/286144093.db2.gz YBVXECRDIRCTHQ-SNVBAGLBSA-N 0 2 298.306 0.797 20 30 CCEDLN C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)Nc1nn(C)cc1C#N ZINC000340947219 297159815 /nfs/dbraw/zinc/15/98/15/297159815.db2.gz GMSYILWJGDUNHP-BDAKNGLRSA-N 0 2 299.356 0.058 20 30 CCEDLN C=CCNC(=O)CNC(=O)c1c(O)cc(F)cc1F ZINC000181677063 544758886 /nfs/dbraw/zinc/75/88/86/544758886.db2.gz YVWIMYFRRSNZHI-UHFFFAOYSA-N 0 2 270.235 0.702 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CSCCS2)[nH]c1C#N ZINC000175191937 303216768 /nfs/dbraw/zinc/21/67/68/303216768.db2.gz FIELFUNYZPBKAN-MRVPVSSYSA-N 0 2 279.350 0.940 20 30 CCEDLN C[C@H](Sc1n[nH]c(=O)[nH]1)C(=O)N(C)CCC#N ZINC000194629644 328533390 /nfs/dbraw/zinc/53/33/90/328533390.db2.gz FVJAFDMTQXFCQY-LURJTMIESA-N 0 2 255.303 0.363 20 30 CCEDLN CN(CC(C)(C)C#N)S(=O)(=O)NCC(F)(F)F ZINC000432271201 330596510 /nfs/dbraw/zinc/59/65/10/330596510.db2.gz YMYWJODDNHLYNQ-UHFFFAOYSA-N 0 2 273.280 0.865 20 30 CCEDLN C#C[C@@H](C)N(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000491326203 332190380 /nfs/dbraw/zinc/19/03/80/332190380.db2.gz KYPSTJIDIGMPKH-SSDOTTSWSA-N 0 2 272.264 0.530 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000491370892 332198642 /nfs/dbraw/zinc/19/86/42/332198642.db2.gz BQDOOMHKOCGGNI-JTQLQIEISA-N 0 2 277.328 0.321 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2CC(C)(C)C[C@H]2C)CC1 ZINC000491776475 332341936 /nfs/dbraw/zinc/34/19/36/332341936.db2.gz WBVDUEGPDGAGAG-CQSZACIVSA-N 0 2 277.412 0.884 20 30 CCEDLN C[C@@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000577396588 335348273 /nfs/dbraw/zinc/34/82/73/335348273.db2.gz ZSDWCGDQUGWWCO-KOLCDFICSA-N 0 2 290.323 0.103 20 30 CCEDLN CCn1nccc1NS(=O)(=O)c1ccc(C#N)nc1 ZINC000340033192 523743675 /nfs/dbraw/zinc/74/36/75/523743675.db2.gz NOFNTBBQEWAMQD-UHFFFAOYSA-N 0 2 277.309 0.970 20 30 CCEDLN Cn1ccnc(N=NCc2ccc(O)c([N+](=O)[O-])c2)c1=O ZINC000748080343 581265243 /nfs/dbraw/zinc/26/52/43/581265243.db2.gz WANDXUBJILPFER-UHFFFAOYSA-N 0 2 289.251 0.840 20 30 CCEDLN Cn1ccnc(NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1=O ZINC000748080343 581265246 /nfs/dbraw/zinc/26/52/46/581265246.db2.gz WANDXUBJILPFER-UHFFFAOYSA-N 0 2 289.251 0.840 20 30 CCEDLN C=C[C@@H]1CCCCN1C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000785856939 581423413 /nfs/dbraw/zinc/42/34/13/581423413.db2.gz NPOLFEROHTXXCS-SNVBAGLBSA-N 0 2 287.323 0.638 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1cn2ccccc2[nH+]1 ZINC000729069392 581546925 /nfs/dbraw/zinc/54/69/25/581546925.db2.gz JOTKIGSUXGPPGI-JTQLQIEISA-N 0 2 268.276 0.935 20 30 CCEDLN CCn1cc(S(=O)(=O)NC(=O)CC(C)(C)C#N)cn1 ZINC000786453701 581600712 /nfs/dbraw/zinc/60/07/12/581600712.db2.gz PDUCKQDCBDKOEQ-UHFFFAOYSA-N 0 2 284.341 0.648 20 30 CCEDLN C=CC[C@H](C)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000735067644 581611094 /nfs/dbraw/zinc/61/10/94/581611094.db2.gz MVLONPJHHHAYCH-QMMMGPOBSA-N 0 2 261.285 0.152 20 30 CCEDLN C/N=C1\SC(CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814468 581737473 /nfs/dbraw/zinc/73/74/73/581737473.db2.gz CAYVEIZAASIQHE-VCKOUUQGSA-N 0 2 279.325 0.365 20 30 CCEDLN C/N=C1\S[C@@H](CC(=O)Nc2cnccn2)C(=O)N1C ZINC000730814468 581737476 /nfs/dbraw/zinc/73/74/76/581737476.db2.gz CAYVEIZAASIQHE-VCKOUUQGSA-N 0 2 279.325 0.365 20 30 CCEDLN CCC(=O)N[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770861981 581775529 /nfs/dbraw/zinc/77/55/29/581775529.db2.gz KZBRORQKPQWREC-BDAKNGLRSA-N 0 2 276.296 0.226 20 30 CCEDLN N#CCN(C(=O)C[C@H]1SC(=N)NC1=O)C1CC1 ZINC000742580892 581786235 /nfs/dbraw/zinc/78/62/35/581786235.db2.gz ILLQEUXUAPZXIV-SSDOTTSWSA-N 0 2 252.299 0.057 20 30 CCEDLN N#CCOc1cccc(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000762212308 581935898 /nfs/dbraw/zinc/93/58/98/581935898.db2.gz AYJUAKFHWANZAE-UHFFFAOYSA-N 0 2 288.267 0.734 20 30 CCEDLN N#CCOc1ccc(CC(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000774946487 582004203 /nfs/dbraw/zinc/00/42/03/582004203.db2.gz FEXQIWCJEABAKJ-UHFFFAOYSA-N 0 2 288.263 0.699 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCc2n[nH]cc2C1 ZINC000764044294 582028598 /nfs/dbraw/zinc/02/85/98/582028598.db2.gz OPZUVBWFSIMIHH-GXSJLCMTSA-N 0 2 297.318 0.840 20 30 CCEDLN COC(=O)Cn1cccc1C=NNc1nnc(C)c(=O)[nH]1 ZINC000776179744 582056629 /nfs/dbraw/zinc/05/66/29/582056629.db2.gz WLPAVMKYTRRWCO-UHFFFAOYSA-N 0 2 290.283 0.306 20 30 CCEDLN N#CC(C(=O)Nc1ccccn1)=C(O)c1ncccn1 ZINC000750800900 582059723 /nfs/dbraw/zinc/05/97/23/582059723.db2.gz IXLGUZXRZWTXKM-SECBINFHSA-N 0 2 267.248 0.833 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738605979 582065326 /nfs/dbraw/zinc/06/53/26/582065326.db2.gz ZBYNIVRLTDSXFV-MNOVXSKESA-N 0 2 282.344 0.431 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738605979 582065327 /nfs/dbraw/zinc/06/53/27/582065327.db2.gz ZBYNIVRLTDSXFV-MNOVXSKESA-N 0 2 282.344 0.431 20 30 CCEDLN C[N@H+](CCC(=O)[O-])CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000168493614 596997487 /nfs/dbraw/zinc/99/74/87/596997487.db2.gz QJFXAWISFKOJKG-UHFFFAOYSA-N 0 2 296.348 0.738 20 30 CCEDLN C[N@@H+](CCC(=O)[O-])CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000168493614 596997490 /nfs/dbraw/zinc/99/74/90/596997490.db2.gz QJFXAWISFKOJKG-UHFFFAOYSA-N 0 2 296.348 0.738 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1nc(C(F)F)n[nH]1 ZINC000903150105 612985461 /nfs/dbraw/zinc/98/54/61/612985461.db2.gz LMMVOZMBIHNYJG-UHFFFAOYSA-N 0 2 264.257 0.897 20 30 CCEDLN N#CCC[N@@H+](CCC(=O)[O-])CCN1CCOCC1 ZINC000819090897 597492690 /nfs/dbraw/zinc/49/26/90/597492690.db2.gz LAQKWSWXJJXMFK-UHFFFAOYSA-N 0 2 255.318 0.009 20 30 CCEDLN N#CCC[N@H+](CCC(=O)[O-])CCN1CCOCC1 ZINC000819090897 597492691 /nfs/dbraw/zinc/49/26/91/597492691.db2.gz LAQKWSWXJJXMFK-UHFFFAOYSA-N 0 2 255.318 0.009 20 30 CCEDLN N#Cc1ccsc1NC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000062134583 597534877 /nfs/dbraw/zinc/53/48/77/597534877.db2.gz JVOMGHGFYQDCDU-SECBINFHSA-N 0 2 279.321 0.965 20 30 CCEDLN N#Cc1ccsc1NC(=O)C[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000062134583 597534878 /nfs/dbraw/zinc/53/48/78/597534878.db2.gz JVOMGHGFYQDCDU-SECBINFHSA-N 0 2 279.321 0.965 20 30 CCEDLN N#CCNC(=O)C[NH+]1CCC(N(CC2CC2)C(=O)[O-])CC1 ZINC000831102320 604236360 /nfs/dbraw/zinc/23/63/60/604236360.db2.gz GKSSKVGQPRFWOJ-UHFFFAOYSA-N 0 2 294.355 0.481 20 30 CCEDLN Cc1nn(CC2(C#N)CC2)c(=O)c(-c2nn[nH]n2)c1C ZINC000826334134 609307724 /nfs/dbraw/zinc/30/77/24/609307724.db2.gz JHEAKRLKPZDVET-UHFFFAOYSA-N 0 2 271.284 0.344 20 30 CCEDLN C#CC1(O)CN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)C1 ZINC000900835801 612959963 /nfs/dbraw/zinc/95/99/63/612959963.db2.gz JXTHMOZKSLEZFR-UHFFFAOYSA-N 0 2 283.287 0.464 20 30 CCEDLN C#C[C@@H](CC)NC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000922524141 613083071 /nfs/dbraw/zinc/08/30/71/613083071.db2.gz BCDWHDMKDPDGRX-JTQLQIEISA-N 0 2 277.328 0.811 20 30 CCEDLN C=C(Cl)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@H]1CCCOC1 ZINC000901040344 613388017 /nfs/dbraw/zinc/38/80/17/613388017.db2.gz LEZNZJLJZYYVMQ-DTWKUNHWSA-N 0 2 296.776 0.081 20 30 CCEDLN C=C[C@@H](C)ONC(=O)CS[C@H]1CCS(=O)(=O)C1 ZINC000846544861 613443637 /nfs/dbraw/zinc/44/36/37/613443637.db2.gz ZJDKBZQQPJJJDJ-BDAKNGLRSA-N 0 2 279.383 0.529 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CNC(=O)C[C@H]1SC(=N)NC1=O ZINC000819607209 613468814 /nfs/dbraw/zinc/46/88/14/613468814.db2.gz ZMKAHMYVFBUBSV-XHNCKOQMSA-N 0 2 283.353 0.250 20 30 CCEDLN C=C[C@H](C)ONC(=O)CS[C@H]1CCS(=O)(=O)C1 ZINC000846544863 613484241 /nfs/dbraw/zinc/48/42/41/613484241.db2.gz ZJDKBZQQPJJJDJ-IUCAKERBSA-N 0 2 279.383 0.529 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909717418 613585199 /nfs/dbraw/zinc/58/51/99/613585199.db2.gz ZNYDSEKXUMUFDU-GHMZBOCLSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000909514905 613643693 /nfs/dbraw/zinc/64/36/93/613643693.db2.gz DCTIEVNJLHPKFO-JTQLQIEISA-N 0 2 263.297 0.545 20 30 CCEDLN CC(C)C#CC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000834804215 614324867 /nfs/dbraw/zinc/32/48/67/614324867.db2.gz JZAOBMSNVZARLL-UHFFFAOYSA-N 0 2 262.313 0.876 20 30 CCEDLN CCN(CCO)N=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000842535436 615055135 /nfs/dbraw/zinc/05/51/35/615055135.db2.gz OFPLRTCITAUPTE-UHFFFAOYSA-N 0 2 253.258 0.949 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829642708 615061401 /nfs/dbraw/zinc/06/14/01/615061401.db2.gz ONFDTCVESANYCR-GWCFXTLKSA-N 0 2 285.319 0.493 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829642708 615061402 /nfs/dbraw/zinc/06/14/02/615061402.db2.gz ONFDTCVESANYCR-GWCFXTLKSA-N 0 2 285.319 0.493 20 30 CCEDLN CC[C@@H](C#N)NS(=O)(=O)N=[S@@](C)(=O)CC ZINC000906060648 615366572 /nfs/dbraw/zinc/36/65/72/615366572.db2.gz KHTNRHWSBFLFBF-WJWGPLDTSA-N 0 2 253.349 0.241 20 30 CCEDLN C[N@H+](CCS(C)(=O)=O)[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830794914 616120023 /nfs/dbraw/zinc/12/00/23/616120023.db2.gz AXQIJSKSHSACPI-LBPRGKRZSA-N 0 2 296.348 0.660 20 30 CCEDLN C[N@@H+](CCS(C)(=O)=O)[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830794914 616120024 /nfs/dbraw/zinc/12/00/24/616120024.db2.gz AXQIJSKSHSACPI-LBPRGKRZSA-N 0 2 296.348 0.660 20 30 CCEDLN CO[C@@H](CS(=O)(=O)Nc1c(C#N)c(C)nn1C)C1CC1 ZINC000903173588 617170683 /nfs/dbraw/zinc/17/06/83/617170683.db2.gz QSFAVRRUBGZJCT-NSHDSACASA-N 0 2 298.368 0.767 20 30 CCEDLN C[C@@H]1CC[N@H+](C[C@H](O)CC#N)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC000931077141 625473241 /nfs/dbraw/zinc/47/32/41/625473241.db2.gz PLYRRXQAUOIPSU-BBBLOLIVSA-N 0 2 293.289 0.650 20 30 CCEDLN C[C@@H]1CC[N@@H+](C[C@H](O)CC#N)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC000931077141 625473248 /nfs/dbraw/zinc/47/32/48/625473248.db2.gz PLYRRXQAUOIPSU-BBBLOLIVSA-N 0 2 293.289 0.650 20 30 CCEDLN C[C@H]1C(=O)N(NC(=O)c2cc(C#N)cs2)C(=O)N1C ZINC000899034268 633717971 /nfs/dbraw/zinc/71/79/71/633717971.db2.gz TXPMTZJWBVRXBC-LURJTMIESA-N 0 2 278.293 0.547 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CN1CCCCC1=O ZINC000815987762 641134054 /nfs/dbraw/zinc/13/40/54/641134054.db2.gz OGIXWIMJWMQIPJ-JTQLQIEISA-N 0 2 288.307 0.324 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CN1CCCCC1=O ZINC000815987763 641134261 /nfs/dbraw/zinc/13/42/61/641134261.db2.gz OGIXWIMJWMQIPJ-SNVBAGLBSA-N 0 2 288.307 0.324 20 30 CCEDLN O=C([O-])c1ccc(N[NH2+]C2=CC(=O)N3CCC[C@H]23)cn1 ZINC000835010030 642645361 /nfs/dbraw/zinc/64/53/61/642645361.db2.gz LXFGWJXWPIJILX-LLVKDONJSA-N 0 2 274.280 0.942 20 30 CCEDLN C[C@@H](CO)N(C)N=Cc1cc([N+](=O)[O-])ccc1O ZINC000842545073 642910884 /nfs/dbraw/zinc/91/08/84/642910884.db2.gz OBRFINLPAZLLIM-QMMMGPOBSA-N 0 2 253.258 0.947 20 30 CCEDLN C[C@H](C#N)N(C(=O)C[C@@H]1SC(=N)NC1=O)C1CC1 ZINC000855584604 644336319 /nfs/dbraw/zinc/33/63/19/644336319.db2.gz TVLSCSGIXNHXMD-SVRRBLITSA-N 0 2 266.326 0.446 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@@H]2CCc3nncn3C2)c1 ZINC000870689847 646017537 /nfs/dbraw/zinc/01/75/37/646017537.db2.gz COMHEWMHRFBMMN-LLVKDONJSA-N 0 2 283.291 0.822 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCCCO1 ZINC000132667968 647557478 /nfs/dbraw/zinc/55/74/78/647557478.db2.gz PMDUQXXWNXIBNF-UWVGGRQHSA-N 0 2 261.281 0.881 20 30 CCEDLN CN(C1COC1)C1C[NH+](Cc2ccc(C#N)cc2O)C1 ZINC001233386895 806053597 /nfs/dbraw/zinc/05/35/97/806053597.db2.gz MOSFHGQFYINMDS-UHFFFAOYSA-N 0 2 273.336 0.779 20 30 CCEDLN CCc1cc(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)nn1C ZINC001122721591 799289777 /nfs/dbraw/zinc/28/97/77/799289777.db2.gz PEVTZJGZRGOFNK-JTQLQIEISA-N 0 2 285.307 0.921 20 30 CCEDLN CCO[C@@H]1[C@H](C)[C@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001122814139 799300528 /nfs/dbraw/zinc/30/05/28/799300528.db2.gz OZPVAOQUGJDWDE-KEPMVKOISA-N 0 2 275.308 0.983 20 30 CCEDLN COCC#CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001138013580 799698068 /nfs/dbraw/zinc/69/80/68/799698068.db2.gz RLDIOARUUNVAMQ-UHFFFAOYSA-N 0 2 250.210 0.889 20 30 CCEDLN C#CCNC(=O)CN(CC)[C@H](C)CNC(=O)C[C@H](C)CC ZINC001153001513 800579890 /nfs/dbraw/zinc/57/98/90/800579890.db2.gz UEQKPCMQKKFZAJ-ZIAGYGMSSA-N 0 2 295.427 0.999 20 30 CCEDLN N#CCNC[C@H](NC(=O)C(F)C(F)(F)F)C1CC1 ZINC001276590596 803547871 /nfs/dbraw/zinc/54/78/71/803547871.db2.gz YRIWLCMZXMXJMY-JGVFFNPUSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNC[C@H](NC(=O)[C@@H](F)C(F)(F)F)C1CC1 ZINC001276590596 803547874 /nfs/dbraw/zinc/54/78/74/803547874.db2.gz YRIWLCMZXMXJMY-JGVFFNPUSA-N 0 2 267.226 0.895 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)CC(F)(F)F)CCC1=O ZINC001253157115 808011971 /nfs/dbraw/zinc/01/19/71/808011971.db2.gz KMBXENXXUQDJGK-LURJTMIESA-N 0 2 270.232 0.293 20 30 CCEDLN Cn1cnc(NS(=O)(=O)c2ccccc2C#N)n1 ZINC001258185538 808662858 /nfs/dbraw/zinc/66/28/58/808662858.db2.gz SVYAFZANWXLECB-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1ccc(C(C)(C)C#N)nc1 ZINC001259018730 808718153 /nfs/dbraw/zinc/71/81/53/808718153.db2.gz DXXZLBOWBJOMKV-UHFFFAOYSA-N 0 2 297.336 0.797 20 30 CCEDLN C=C[C@](C)(CC)C(=O)NCC1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001268874812 813127067 /nfs/dbraw/zinc/12/70/67/813127067.db2.gz YEGUAWVNJJQBKQ-CQSZACIVSA-N 0 2 293.371 0.661 20 30 CCEDLN C#CCCN1CC(O)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001271288941 814367518 /nfs/dbraw/zinc/36/75/18/814367518.db2.gz BRBDHXMZSAYDCL-MRVPVSSYSA-N 0 2 282.237 0.073 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccsc2)CCC1=O ZINC001185368971 844410179 /nfs/dbraw/zinc/41/01/79/844410179.db2.gz KDDPDXRDEDFFRC-MRVPVSSYSA-N 0 2 270.335 0.851 20 30 CCEDLN Cc1nc(C#N)c(NC(=O)C(CO)C(F)(F)F)o1 ZINC001183281822 843991135 /nfs/dbraw/zinc/99/11/35/843991135.db2.gz XTAGMRDKBAJENI-RXMQYKEDSA-N 0 2 263.175 0.964 20 30 CCEDLN Cc1nc(C#N)c(NC(=O)[C@@H](CO)C(F)(F)F)o1 ZINC001183281822 843991138 /nfs/dbraw/zinc/99/11/38/843991138.db2.gz XTAGMRDKBAJENI-RXMQYKEDSA-N 0 2 263.175 0.964 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cccnc1-n1cccn1 ZINC001193095101 845992531 /nfs/dbraw/zinc/99/25/31/845992531.db2.gz PPGDUALWVWXBSH-VIFPVBQESA-N 0 2 277.309 0.921 20 30 CCEDLN C#Cc1nccnc1NS(=O)(=O)CC1CCC1 ZINC001193471367 846085849 /nfs/dbraw/zinc/08/58/49/846085849.db2.gz OJQSOYMEYUSYGV-UHFFFAOYSA-N 0 2 251.311 1.000 20 30 CCEDLN C#CC[N@@H+]1CC[C@]2(CCN(C(=O)CCc3c[nH+]c[nH]3)C2)C1 ZINC001041347829 850434015 /nfs/dbraw/zinc/43/40/15/850434015.db2.gz ZXAGVWYDUUHXBH-INIZCTEOSA-N 0 2 286.379 0.900 20 30 CCEDLN C=CC[N@H+]1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@H]1C[NH+](C)CCO1 ZINC001049392188 852256749 /nfs/dbraw/zinc/25/67/49/852256749.db2.gz VVDONHDEEFFCGR-RRFJBIMHSA-N 0 2 293.411 0.568 20 30 CCEDLN C#CC[N@@H+]1CC[C@@H](NC(=O)CCc2c[nH+]cn2C)C[C@@H]1C ZINC001484986162 896696690 /nfs/dbraw/zinc/69/66/90/896696690.db2.gz PXZNOTOEMFHRSX-UONOGXRCSA-N 0 2 288.395 0.955 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCOCC(F)F ZINC000791837673 899802132 /nfs/dbraw/zinc/80/21/32/899802132.db2.gz TZBBOABPNBMVQR-QMMMGPOBSA-N 0 2 285.250 0.983 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1nccn1C ZINC001299418634 900984394 /nfs/dbraw/zinc/98/43/94/900984394.db2.gz QKMOEVDMFIFOPF-UHFFFAOYSA-N 0 2 257.253 0.953 20 30 CCEDLN C[C@@H]1CCCC[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337760413 921291518 /nfs/dbraw/zinc/29/15/18/921291518.db2.gz UJHFNEWPMNVCHT-SCZZXKLOSA-N 0 2 262.313 0.936 20 30 CCEDLN C=C(C)C[N@H+](C)CCNC(=O)c1n[nH]c(C)c1[O-] ZINC001492227531 907780638 /nfs/dbraw/zinc/78/06/38/907780638.db2.gz YJOJUEOEQDHCDV-UHFFFAOYSA-N 0 2 252.318 0.661 20 30 CCEDLN C=C(C)C[N@@H+](C)CCNC(=O)c1n[nH]c(C)c1[O-] ZINC001492227531 907780643 /nfs/dbraw/zinc/78/06/43/907780643.db2.gz YJOJUEOEQDHCDV-UHFFFAOYSA-N 0 2 252.318 0.661 20 30 CCEDLN C#CCN(C)c1nnc(-c2c[nH]n(CC)c2=O)n1C ZINC001338489394 908215106 /nfs/dbraw/zinc/21/51/06/908215106.db2.gz XHGFJAVGPRWRQC-UHFFFAOYSA-N 0 2 260.301 0.474 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2nc3ccccc3o2)c1=O ZINC001307359883 908307383 /nfs/dbraw/zinc/30/73/83/908307383.db2.gz XMEOADTYHLVJQN-UHFFFAOYSA-N 0 2 268.232 0.598 20 30 CCEDLN Cn1c(=O)[nH]c(NCCOC(C)(C)C)c(C#N)c1=O ZINC001339560041 921758740 /nfs/dbraw/zinc/75/87/40/921758740.db2.gz QJASPERIZCSZEY-UHFFFAOYSA-N 0 2 266.301 0.172 20 30 CCEDLN C#CCN1CCC[C@H]1C(=O)N1CCC[C@@H]1C[N@H+](C)CCF ZINC001328732361 915394890 /nfs/dbraw/zinc/39/48/90/915394890.db2.gz DMPNUJDCDBZJQW-CABCVRRESA-N 0 2 295.402 0.976 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2C[C@@H]3CCC[C@@H]23)c(C#N)c1=O ZINC001336741192 920972843 /nfs/dbraw/zinc/97/28/43/920972843.db2.gz XEGACPKXSVRKKE-QXFUBDJGSA-N 0 2 260.297 0.546 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)Nn2cccn2)cc1C#N ZINC001418446198 922121511 /nfs/dbraw/zinc/12/15/11/922121511.db2.gz UKUDDJGWAOWQKL-UHFFFAOYSA-N 0 2 275.293 0.961 20 30 CCEDLN C#CCNCC(=O)Nc1ccc(F)cc1NS(C)(=O)=O ZINC001343591981 923387470 /nfs/dbraw/zinc/38/74/70/923387470.db2.gz KCBWDTQDFPSSSU-UHFFFAOYSA-N 0 2 299.327 0.359 20 30 CCEDLN C#CCO[C@@H](C)C(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001348980940 924856705 /nfs/dbraw/zinc/85/67/05/924856705.db2.gz RUFOOSFUFSFEGI-JGVFFNPUSA-N 0 2 298.236 0.158 20 30 CCEDLN C#CCO[C@@H](C)C(=O)NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001348980940 924856712 /nfs/dbraw/zinc/85/67/12/924856712.db2.gz RUFOOSFUFSFEGI-JGVFFNPUSA-N 0 2 298.236 0.158 20 30 CCEDLN CCCCOCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354053493 925998595 /nfs/dbraw/zinc/99/85/95/925998595.db2.gz PMHHTAGYRFBOCC-UHFFFAOYSA-N 0 2 280.328 0.564 20 30 CCEDLN CONC(=O)CNc1ccc([N+](=O)[O-])cc1C#N ZINC001472891994 926188160 /nfs/dbraw/zinc/18/81/60/926188160.db2.gz QAWGQNMCXKEDNK-UHFFFAOYSA-N 0 2 250.214 0.556 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)Cc1cccnc1 ZINC001357598070 926566316 /nfs/dbraw/zinc/56/63/16/926566316.db2.gz BSBCBKVKZVDRCN-LLVKDONJSA-N 0 2 268.276 0.949 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 ZINC001358045328 926625518 /nfs/dbraw/zinc/62/55/18/926625518.db2.gz IYAUVAYPLRAOPM-VLEAKVRGSA-N 0 2 285.303 0.927 20 30 CCEDLN CC1(C#N)CN(C(=O)c2ccc(-n3[nH]c(=O)[nH]c3=O)cc2)C1 ZINC001362481219 928075039 /nfs/dbraw/zinc/07/50/39/928075039.db2.gz DDKVOXMYISIGKA-UHFFFAOYSA-N 0 2 299.290 0.252 20 30 CCEDLN C[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1cncc(F)c1 ZINC001363155427 928927817 /nfs/dbraw/zinc/92/78/17/928927817.db2.gz NIBLQFUXNITKJQ-ZETCQYMHSA-N 0 2 289.270 0.652 20 30 CCEDLN Cc1ccccc1NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC001363183849 928953860 /nfs/dbraw/zinc/95/38/60/928953860.db2.gz GTCVRSOEYVCDBK-UHFFFAOYSA-N 0 2 284.275 0.355 20 30 CCEDLN N#Cc1cccc(C(=O)NCCc2n[nH]c(=S)o2)n1 ZINC001448079365 930810414 /nfs/dbraw/zinc/81/04/14/930810414.db2.gz TUIICEJNUNRJQA-UHFFFAOYSA-N 0 2 275.293 0.597 20 30 CCEDLN C=C(Cl)C[N@H+]1CC=C(CNC(=O)CNC(=O)[O-])CC1 ZINC001573338754 962879877 /nfs/dbraw/zinc/87/98/77/962879877.db2.gz HQCPTEVVMMKRFD-UHFFFAOYSA-N 0 2 287.747 0.755 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC=C(CNC(=O)CNC(=O)[O-])CC1 ZINC001573338754 962879883 /nfs/dbraw/zinc/87/98/83/962879883.db2.gz HQCPTEVVMMKRFD-UHFFFAOYSA-N 0 2 287.747 0.755 20 30 CCEDLN N#Cc1c[nH]c(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC001570999740 963211990 /nfs/dbraw/zinc/21/19/90/963211990.db2.gz QFEXDLIWEMTIOE-SNVBAGLBSA-N 0 2 273.252 0.035 20 30 CCEDLN N#Cc1c[nH]c(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC001570999740 963211995 /nfs/dbraw/zinc/21/19/95/963211995.db2.gz QFEXDLIWEMTIOE-SNVBAGLBSA-N 0 2 273.252 0.035 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1ccc2c(c1)OCCO2 ZINC000092492076 967598948 /nfs/dbraw/zinc/59/89/48/967598948.db2.gz MGKBFSHZTXEOMC-UHFFFAOYSA-N 0 2 261.277 0.978 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1ccc2c(c1)OCCO2 ZINC000092492076 967598955 /nfs/dbraw/zinc/59/89/55/967598955.db2.gz MGKBFSHZTXEOMC-UHFFFAOYSA-N 0 2 261.277 0.978 20 30 CCEDLN CCN(C)C(=O)C[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001596182921 983554677 /nfs/dbraw/zinc/55/46/77/983554677.db2.gz BSNREDHOHIZOMJ-ZDUSSCGKSA-N 0 2 275.308 0.752 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC001588615036 983709740 /nfs/dbraw/zinc/70/97/40/983709740.db2.gz IBZVIJQHRWFDBB-LBPRGKRZSA-N 0 2 282.340 0.341 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N[C@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588808899 984263641 /nfs/dbraw/zinc/26/36/41/984263641.db2.gz PLHZHJGHRHCUHO-GHMZBOCLSA-N 0 2 281.312 0.434 20 30 CCEDLN C=CC[N@@H+](C/C(C)=C\C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC001588824182 984296981 /nfs/dbraw/zinc/29/69/81/984296981.db2.gz XDWAPDMLANCPHY-ZJRUKIMVSA-N 0 2 273.354 0.692 20 30 CCEDLN C=CC[N@H+](C/C(C)=C\C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC001588824182 984296985 /nfs/dbraw/zinc/29/69/85/984296985.db2.gz XDWAPDMLANCPHY-ZJRUKIMVSA-N 0 2 273.354 0.692 20 30 CCEDLN C=C(C)C[C@@H](N=c1ccc(C(=O)OC)n[nH]1)C(=O)OC ZINC000601227724 362183936 /nfs/dbraw/zinc/18/39/36/362183936.db2.gz REDWAQGSBMXKRQ-SNVBAGLBSA-N 0 2 279.296 0.605 20 30 CCEDLN Cn1cc([C@@H]2C[C@H]2C(=O)N=c2[nH][nH]cc2C#N)cn1 ZINC000601637004 362334419 /nfs/dbraw/zinc/33/44/19/362334419.db2.gz RZCLPTFAPROQAD-VHSXEESVSA-N 0 2 256.269 0.179 20 30 CCEDLN Cn1cc(C(C)(C)C(=O)N=c2[nH][nH]cc2C#N)cn1 ZINC000601637967 362335358 /nfs/dbraw/zinc/33/53/58/362335358.db2.gz CTVSKKSGYMSZKU-UHFFFAOYSA-N 0 2 258.285 0.353 20 30 CCEDLN C[C@H](C(=O)N=c1[nH][nH]cc1C#N)N1CCCCCC1 ZINC000601639066 362335452 /nfs/dbraw/zinc/33/54/52/362335452.db2.gz GXFIKRXLICFPFL-SNVBAGLBSA-N 0 2 261.329 0.906 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)C1=CCOCC1 ZINC000601739427 362375439 /nfs/dbraw/zinc/37/54/39/362375439.db2.gz VHTMZKQDMFXEFO-UHFFFAOYSA-N 0 2 258.281 0.866 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2ncccn2)o1 ZINC000342473745 137095925 /nfs/dbraw/zinc/09/59/25/137095925.db2.gz DFUFVWQDQJMCAY-UHFFFAOYSA-N 0 2 250.239 0.742 20 30 CCEDLN N#CCSc1cccc(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000080035420 349198285 /nfs/dbraw/zinc/19/82/85/349198285.db2.gz VKEIVHAGCYJLAS-UHFFFAOYSA-N 0 2 289.320 0.644 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1n[n-]c(=[NH2+])n1C ZINC000603496799 363139605 /nfs/dbraw/zinc/13/96/05/363139605.db2.gz BZKRLJMXFYZAOR-PELKAZGASA-N 0 2 296.400 0.763 20 30 CCEDLN N#Cc1nc(NC(=O)CCn2ccccc2=O)[nH]c1C#N ZINC000603873343 363164353 /nfs/dbraw/zinc/16/43/53/363164353.db2.gz SYQOPMIJNGWCOG-UHFFFAOYSA-N 0 2 282.263 0.344 20 30 CCEDLN N#CC[C@H](CC(=O)N=c1cc(C(N)=O)[nH][nH]1)c1ccccc1 ZINC000619440364 366252779 /nfs/dbraw/zinc/25/27/79/366252779.db2.gz YKBZIOQPOXIBMG-LLVKDONJSA-N 0 2 297.318 0.957 20 30 CCEDLN COCCN(CCC#N)Cc1cc(=O)n2[nH]ccc2n1 ZINC000610391675 363554083 /nfs/dbraw/zinc/55/40/83/363554083.db2.gz GALKDRANNPSWAG-UHFFFAOYSA-N 0 2 275.312 0.385 20 30 CCEDLN N#Cc1c2c(cnc1NCc1n[nH]c(=O)[nH]1)CCC2 ZINC000591821662 359662314 /nfs/dbraw/zinc/66/23/14/359662314.db2.gz ORPSMQFQDFCVKK-UHFFFAOYSA-N 0 2 256.269 0.878 20 30 CCEDLN N#CC1(CC(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CC1 ZINC000592796963 359939031 /nfs/dbraw/zinc/93/90/31/359939031.db2.gz SXYCLXGSIXKWMG-SECBINFHSA-N 0 2 275.312 0.910 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCc3ncncc3C2)c1C#N ZINC000592948211 359993021 /nfs/dbraw/zinc/99/30/21/359993021.db2.gz VXQLAPRXORQLQR-VIFPVBQESA-N 0 2 282.307 0.545 20 30 CCEDLN Cc1nc(=NC(=O)[C@@H]([NH3+])CCCCC#N)s[n-]1 ZINC000594468512 360320387 /nfs/dbraw/zinc/32/03/87/360320387.db2.gz NSCUFHSIZAYCBX-QMMMGPOBSA-N 0 2 253.331 0.618 20 30 CCEDLN C[C@@H](C#N)N(C(=O)CSc1n[nH]c(=O)[nH]1)C1CC1 ZINC000598137917 361341581 /nfs/dbraw/zinc/34/15/81/361341581.db2.gz PGEQDNRHNQAIIU-LURJTMIESA-N 0 2 267.314 0.505 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1CCC(=O)C1 ZINC000564658671 291292271 /nfs/dbraw/zinc/29/22/71/291292271.db2.gz JBRIPRAUQIJNSJ-QMMMGPOBSA-N 0 2 258.281 0.888 20 30 CCEDLN CC(=O)N[C@@H](C)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000331744052 204113290 /nfs/dbraw/zinc/11/32/90/204113290.db2.gz CBAWXFKBFCZVLE-LURJTMIESA-N 0 2 261.285 0.044 20 30 CCEDLN C=C[C@@](C)(O)C(=O)N=c1nc(C(C)(C)OC)[nH]s1 ZINC000634149622 371910670 /nfs/dbraw/zinc/91/06/70/371910670.db2.gz ZNEGSDPDNYSALG-LLVKDONJSA-N 0 2 271.342 0.717 20 30 CCEDLN C=CC[C@H]1CCN(C(=O)N=c2ccc(C(=O)NC)n[nH]2)C1 ZINC000640328596 376323784 /nfs/dbraw/zinc/32/37/84/376323784.db2.gz NIRSZNNUNBWCNK-JTQLQIEISA-N 0 2 289.339 0.688 20 30 CCEDLN C=CCCCCNC(=O)N1CC[N@@H+](C)C[C@@H]1C[NH3+] ZINC000574666726 335038344 /nfs/dbraw/zinc/03/83/44/335038344.db2.gz VSBNFKQUNBPICT-LBPRGKRZSA-N 0 2 254.378 0.627 20 30 CCEDLN C=CC/N=C1/NC(=O)[C@@H](CC(=O)NCC(F)(F)F)S1 ZINC000195215733 262248101 /nfs/dbraw/zinc/24/81/01/262248101.db2.gz FVVDJFVMKNTCOI-ZCFIWIBFSA-N 0 2 295.286 0.829 20 30 CCEDLN C#CC[N@@H+](C)CCCNc1cc(N2CCOCC2)[nH+]cn1 ZINC000292702340 388954624 /nfs/dbraw/zinc/95/46/24/388954624.db2.gz GEAOSKMTWVTADT-UHFFFAOYSA-N 0 2 289.383 0.680 20 30 CCEDLN C=CCC[C@@H](O)C[NH+]1CCN(C(=O)C[NH+](C)C)CC1 ZINC000305095025 389084745 /nfs/dbraw/zinc/08/47/45/389084745.db2.gz RRNVREJIYNPHTM-CYBMUJFWSA-N 0 2 269.389 0.019 20 30 CCEDLN O=C(NCC#CCO)c1ccc([N+](=O)[O-])c(O)c1 ZINC000339192119 389127435 /nfs/dbraw/zinc/12/74/35/389127435.db2.gz KXORSPZOGQADFF-UHFFFAOYSA-N 0 2 250.210 0.026 20 30 CCEDLN CC(C)(C#N)CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000359640742 389179420 /nfs/dbraw/zinc/17/94/20/389179420.db2.gz WFHBKOXWWLLQIZ-UHFFFAOYSA-N 0 2 287.279 0.716 20 30 CCEDLN Cc1nnc(NS(=O)(=O)c2ccc(C#N)nc2)s1 ZINC000176593062 389560398 /nfs/dbraw/zinc/56/03/98/389560398.db2.gz FLQKBFSKKNSJCY-UHFFFAOYSA-N 0 2 281.322 0.914 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000415982685 389709242 /nfs/dbraw/zinc/70/92/42/389709242.db2.gz FCWHAVLPWGMJOJ-MFKMUULPSA-N 0 2 299.334 0.829 20 30 CCEDLN C=CCCCNC(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425716268 389655757 /nfs/dbraw/zinc/65/57/57/389655757.db2.gz UQARFGMQBHJHKD-UHFFFAOYSA-N 0 2 281.316 0.351 20 30 CCEDLN CCc1ocnc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000352414010 389807120 /nfs/dbraw/zinc/80/71/20/389807120.db2.gz DAHUSNYLRXYBRD-UHFFFAOYSA-N 0 2 256.225 0.956 20 30 CCEDLN CC[C@@H](CC#N)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000439539503 390023744 /nfs/dbraw/zinc/02/37/44/390023744.db2.gz DCZWIXJWGVDAIC-VIFPVBQESA-N 0 2 292.343 0.202 20 30 CCEDLN C=CCNC(=O)CNC(=O)c1cc(F)c(F)c(O)c1F ZINC000541707926 390244375 /nfs/dbraw/zinc/24/43/75/390244375.db2.gz AVVZREHITCSGRB-UHFFFAOYSA-N 0 2 288.225 0.842 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CC23CCOCC3)[nH]c1C#N ZINC000530657275 390877339 /nfs/dbraw/zinc/87/73/39/390877339.db2.gz CSCCZFXBVWWSFE-QMMMGPOBSA-N 0 2 271.280 0.908 20 30 CCEDLN C[C@@H](Oc1ccccc1C#N)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000358941193 144187971 /nfs/dbraw/zinc/18/79/71/144187971.db2.gz XSSIEHMFJQUHOA-MRVPVSSYSA-N 0 2 287.279 0.466 20 30 CCEDLN CC[C@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000299585368 263248208 /nfs/dbraw/zinc/24/82/08/263248208.db2.gz IYNSEHHSOPQCMW-SSDOTTSWSA-N 0 2 273.252 0.468 20 30 CCEDLN CN(C)C(=O)CCNC([O-])=[NH+]C[C@@H]1CCc2[nH+]ccn2C1 ZINC000330962128 264088841 /nfs/dbraw/zinc/08/88/41/264088841.db2.gz KBRXQJHGCYIALZ-NSHDSACASA-N 0 2 293.371 0.427 20 30 CCEDLN N#CCCCCNS(=O)(=O)NCC(F)(F)F ZINC000126972716 264245498 /nfs/dbraw/zinc/24/54/98/264245498.db2.gz ALSHIUPFOACPFQ-UHFFFAOYSA-N 0 2 259.253 0.667 20 30 CCEDLN N#C[C@H]1CC[C@@H](NC(=O)N=c2nc3n([nH]2)CCCC3)C1 ZINC000333370805 303168264 /nfs/dbraw/zinc/16/82/64/303168264.db2.gz IZJOYRVJVMDOKF-VHSXEESVSA-N 0 2 274.328 0.850 20 30 CCEDLN C=CCCCN(C)C(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425707010 329655144 /nfs/dbraw/zinc/65/51/44/329655144.db2.gz ZHUCPROHWSYMQC-UHFFFAOYSA-N 0 2 295.343 0.693 20 30 CCEDLN CCCCc1nc(Cn2c(=O)[nH]cc(C#N)c2=O)no1 ZINC000580444446 330136686 /nfs/dbraw/zinc/13/66/86/330136686.db2.gz JDYABZHEYOLFNW-UHFFFAOYSA-N 0 2 275.268 0.182 20 30 CCEDLN N#CCC[C@H](NC(=O)c1nc(=O)[nH][nH]1)c1ccccc1 ZINC000120996318 330394323 /nfs/dbraw/zinc/39/43/23/330394323.db2.gz VXVMOZVIMQMKMY-JTQLQIEISA-N 0 2 271.280 0.873 20 30 CCEDLN C=CCC[C@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000455125099 331161276 /nfs/dbraw/zinc/16/12/76/331161276.db2.gz AAMYMNBATHVVTL-SNVBAGLBSA-N 0 2 281.360 0.904 20 30 CCEDLN C=C(C)CCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000744304905 581148514 /nfs/dbraw/zinc/14/85/14/581148514.db2.gz HHCQCIGBEJNQTC-UHFFFAOYSA-N 0 2 262.269 0.581 20 30 CCEDLN Cc1csc(C(C#N)C(=O)CN2CCOCC2=O)n1 ZINC000790767456 581197575 /nfs/dbraw/zinc/19/75/75/581197575.db2.gz MOUYYJXFBSLNDZ-SECBINFHSA-N 0 2 279.321 0.487 20 30 CCEDLN Cc1csc([C@H](C#N)C(=O)CN2CCOCC2=O)n1 ZINC000790767456 581197577 /nfs/dbraw/zinc/19/75/77/581197577.db2.gz MOUYYJXFBSLNDZ-SECBINFHSA-N 0 2 279.321 0.487 20 30 CCEDLN C=CCN(CC(=O)OCC)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000781348304 581265731 /nfs/dbraw/zinc/26/57/31/581265731.db2.gz FGEHKHQYNWBRMK-QMMMGPOBSA-N 0 2 299.352 0.121 20 30 CCEDLN N#CCC1CCN(C(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000782057097 581286435 /nfs/dbraw/zinc/28/64/35/581286435.db2.gz XZWABONPRPRFRH-SECBINFHSA-N 0 2 280.353 0.695 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736107929 581697475 /nfs/dbraw/zinc/69/74/75/581697475.db2.gz AZUBNPSYQSPKCR-VXGBXAGGSA-N 0 2 282.340 0.361 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736107929 581697478 /nfs/dbraw/zinc/69/74/78/581697478.db2.gz AZUBNPSYQSPKCR-VXGBXAGGSA-N 0 2 282.340 0.361 20 30 CCEDLN C=CC1CC[NH+](Cn2nc(C(=O)[O-])ccc2=O)CC1 ZINC000736096500 581702244 /nfs/dbraw/zinc/70/22/44/581702244.db2.gz ODXHJPLQKIXNPF-UHFFFAOYSA-N 0 2 263.297 0.797 20 30 CCEDLN N#Cc1cccc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)c1 ZINC000730513023 581716300 /nfs/dbraw/zinc/71/63/00/581716300.db2.gz UGHZOVPEEPUOPQ-UHFFFAOYSA-N 0 2 294.274 0.582 20 30 CCEDLN C[C@H](C#N)CN(C)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742575140 581786530 /nfs/dbraw/zinc/78/65/30/581786530.db2.gz YPUZWVDKEWPXFY-RNFRBKRXSA-N 0 2 254.315 0.161 20 30 CCEDLN N#Cc1ccccc1NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000731956264 581796101 /nfs/dbraw/zinc/79/61/01/581796101.db2.gz CEQIOLNFKAUGGK-UHFFFAOYSA-N 0 2 294.274 0.582 20 30 CCEDLN CCc1nn(CCC#N)c(=O)c(-c2nn[nH]n2)c1CC ZINC000736705318 581821752 /nfs/dbraw/zinc/82/17/52/581821752.db2.gz FVIMJWNWFRURLT-UHFFFAOYSA-N 0 2 273.300 0.462 20 30 CCEDLN C=CCN(C(=O)C[C@H]1SC(=N)NC1=O)C1CC1 ZINC000772896106 581897410 /nfs/dbraw/zinc/89/74/10/581897410.db2.gz QVGLEEAPRPGQRO-MRVPVSSYSA-N 0 2 253.327 0.720 20 30 CCEDLN C#CC[N@@H+](CCCCC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000737492742 581965596 /nfs/dbraw/zinc/96/55/96/581965596.db2.gz OYTTZAQFQAPYCT-NSHDSACASA-N 0 2 273.354 0.364 20 30 CCEDLN C#CC[N@H+](CCCCC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000737492742 581965598 /nfs/dbraw/zinc/96/55/98/581965598.db2.gz OYTTZAQFQAPYCT-NSHDSACASA-N 0 2 273.354 0.364 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000817772266 597473693 /nfs/dbraw/zinc/47/36/93/597473693.db2.gz PGKJUBMZPNDIJT-JTQLQIEISA-N 0 2 267.329 0.734 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000817772266 597473694 /nfs/dbraw/zinc/47/36/94/597473694.db2.gz PGKJUBMZPNDIJT-JTQLQIEISA-N 0 2 267.329 0.734 20 30 CCEDLN C[C@@H](C#N)NS(=O)(=O)N=[S@](C)(=O)c1ccccc1 ZINC000906062183 617296937 /nfs/dbraw/zinc/29/69/37/617296937.db2.gz WZBSVANJUCMKRE-HUTHGQBESA-N 0 2 287.366 0.890 20 30 CCEDLN C#CC[C@@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000843999709 613044121 /nfs/dbraw/zinc/04/41/21/613044121.db2.gz GWPJJVQDTDLYFI-NXEZZACHSA-N 0 2 279.365 0.805 20 30 CCEDLN C#CC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000816670754 613057674 /nfs/dbraw/zinc/05/76/74/613057674.db2.gz DTYFFOALNRUVTL-MRVPVSSYSA-N 0 2 264.237 0.414 20 30 CCEDLN C#C[C@@](C)(CC)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000854696623 613112701 /nfs/dbraw/zinc/11/27/01/613112701.db2.gz IVUGIRJWBFCMLX-CPCISQLKSA-N 0 2 253.327 0.461 20 30 CCEDLN C#C[C@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000848286425 613156668 /nfs/dbraw/zinc/15/66/68/613156668.db2.gz FVCYQFVJGOONKD-DTWKUNHWSA-N 0 2 265.338 0.415 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](CSC)C(=O)[O-] ZINC000910874357 613202634 /nfs/dbraw/zinc/20/26/34/613202634.db2.gz VUJZDRABXHQEOW-ZJUUUORDSA-N 0 2 270.354 0.016 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](CSC)C(=O)[O-] ZINC000910874357 613202636 /nfs/dbraw/zinc/20/26/36/613202636.db2.gz VUJZDRABXHQEOW-ZJUUUORDSA-N 0 2 270.354 0.016 20 30 CCEDLN C=CCn1c(=O)c2ccc(C(=O)NO)cc2[nH]c1=S ZINC000843043283 613424602 /nfs/dbraw/zinc/42/46/02/613424602.db2.gz NHIJHPZJTGWXDO-UHFFFAOYSA-N 0 2 277.305 0.990 20 30 CCEDLN C=CCn1nnn(C[N@H+]2CCC[C@@H]2CC(=O)[O-])c1=S ZINC000825710979 613439492 /nfs/dbraw/zinc/43/94/92/613439492.db2.gz JUVSXNLUPBKKLJ-SECBINFHSA-N 0 2 283.357 0.892 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2CCC[C@@H]2CC(=O)[O-])c1=S ZINC000825710979 613439493 /nfs/dbraw/zinc/43/94/93/613439493.db2.gz JUVSXNLUPBKKLJ-SECBINFHSA-N 0 2 283.357 0.892 20 30 CCEDLN C=C[C@H](C)ONC(=O)[C@@H]1[C@H]2CC[C@]3(COC(=O)[C@H]13)O2 ZINC000862133385 613488350 /nfs/dbraw/zinc/48/83/50/613488350.db2.gz ZDKDACYFTSCNIH-XGJGVMOOSA-N 0 2 267.281 0.329 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H](CC)[N@@H+]1CCO[C@@H](CC)C1 ZINC000909516958 613643202 /nfs/dbraw/zinc/64/32/02/613643202.db2.gz VIQIZMMJLVUIRZ-STQMWFEESA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H](CC)[N@H+]1CCO[C@@H](CC)C1 ZINC000909516958 613643203 /nfs/dbraw/zinc/64/32/03/613643203.db2.gz VIQIZMMJLVUIRZ-STQMWFEESA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000909514788 613643231 /nfs/dbraw/zinc/64/32/31/613643231.db2.gz CKXONOZTLATZHF-NXEZZACHSA-N 0 2 263.297 0.623 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000823678844 614180848 /nfs/dbraw/zinc/18/08/48/614180848.db2.gz WFGPWWRGCPJSMF-MISXGVKJSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[N@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000823678844 614180850 /nfs/dbraw/zinc/18/08/50/614180850.db2.gz WFGPWWRGCPJSMF-MISXGVKJSA-N 0 2 296.371 0.771 20 30 CCEDLN CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000829790614 615050280 /nfs/dbraw/zinc/05/02/80/615050280.db2.gz XNLDLNSYAAUWKB-GFCCVEGCSA-N 0 2 261.281 0.410 20 30 CCEDLN CCN(CCO)c1ccc(C=[NH+]NC(N)=[NH2+])c(C)c1 ZINC000915050700 615055612 /nfs/dbraw/zinc/05/56/12/615055612.db2.gz FSOBMPUCHWCHII-UHFFFAOYSA-N 0 2 263.345 0.631 20 30 CCEDLN CN1C(=O)CC[C@H](/N=C\c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000818995114 616130396 /nfs/dbraw/zinc/13/03/96/616130396.db2.gz PWJKKPDEYWNSMT-IXIHQHOXSA-N 0 2 291.263 0.867 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1cn2ccc(C)cc2[nH+]1 ZINC000917003156 616777858 /nfs/dbraw/zinc/77/78/58/616777858.db2.gz SJUUQMQJFVUBOC-VIFPVBQESA-N 0 2 256.265 0.711 20 30 CCEDLN C[C@@]1(C#N)CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000856196262 625490299 /nfs/dbraw/zinc/49/02/99/625490299.db2.gz HNUZEKPZCMIPNN-CPCISQLKSA-N 0 2 266.326 0.305 20 30 CCEDLN N#CCN[C@@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000968752424 650027645 /nfs/dbraw/zinc/02/76/45/650027645.db2.gz NFGAXCYFAXPDKG-RQJHMYQMSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN[C@@H]1CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC000968752424 650027649 /nfs/dbraw/zinc/02/76/49/650027649.db2.gz NFGAXCYFAXPDKG-RQJHMYQMSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CC1(NS(=O)(=O)N=S2(=O)CCCC2)CC1 ZINC000906059843 634954985 /nfs/dbraw/zinc/95/49/85/634954985.db2.gz AEKAHYSVRQWTAK-UHFFFAOYSA-N 0 2 263.344 0.139 20 30 CCEDLN NC(=O)CCC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000044009604 635802422 /nfs/dbraw/zinc/80/24/22/635802422.db2.gz AZINPVLDPYJMMU-NTUHNPAUSA-N 0 2 251.242 0.985 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CC[C@H](C3CC3)O2)c1=O ZINC000917859215 637991952 /nfs/dbraw/zinc/99/19/52/637991952.db2.gz PVOFTSOKUHNYES-GHMZBOCLSA-N 0 2 261.281 0.366 20 30 CCEDLN O=C1NC(=O)C(=NNc2ccc(Cl)c(F)c2)C(=O)N1 ZINC000814222292 641060505 /nfs/dbraw/zinc/06/05/05/641060505.db2.gz GITVAUNTLXQVPC-UHFFFAOYSA-N 0 2 284.634 0.613 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1[nH+]cc2n1CCCC2 ZINC000870143368 645964685 /nfs/dbraw/zinc/96/46/85/645964685.db2.gz UKWORVPWMAPZNB-LLVKDONJSA-N 0 2 272.308 0.820 20 30 CCEDLN C[C@]1(C(=O)NOc2cccc(C#N)c2)CCC(=O)NC1 ZINC000870690902 646018085 /nfs/dbraw/zinc/01/80/85/646018085.db2.gz WICKUVVWSOBZMG-AWEZNQCLSA-N 0 2 273.292 0.885 20 30 CCEDLN C#C[C@H](Oc1nc(C(=O)OC)c[nH]1)C(=O)OCC ZINC001230282260 805592217 /nfs/dbraw/zinc/59/22/17/805592217.db2.gz SSPROZNDWDXTGN-QMMMGPOBSA-N 0 2 252.226 0.140 20 30 CCEDLN Cn1cc(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)nn1 ZINC001122730585 799291296 /nfs/dbraw/zinc/29/12/96/799291296.db2.gz JCURPJMNJQFGGV-SNVBAGLBSA-N 0 2 286.295 0.073 20 30 CCEDLN C=CCONC(=O)CSCC(=O)Nc1cc(C)on1 ZINC001140879380 799956256 /nfs/dbraw/zinc/95/62/56/799956256.db2.gz DMQYUBDBICUYDJ-UHFFFAOYSA-N 0 2 285.325 0.889 20 30 CCEDLN N#Cc1cc(Cl)cnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160853458 802034120 /nfs/dbraw/zinc/03/41/20/802034120.db2.gz NRYZDPBWPJLWLV-ZCFIWIBFSA-N 0 2 295.711 0.554 20 30 CCEDLN Cc1n[nH]cc1CCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001162078944 802271459 /nfs/dbraw/zinc/27/14/59/802271459.db2.gz QLAMSUGQDVMGJM-UHFFFAOYSA-N 0 2 288.311 0.022 20 30 CCEDLN N#Cc1cccc(NC(=O)NCc2n[nH]c(=O)[nH]2)n1 ZINC001206772681 803283455 /nfs/dbraw/zinc/28/34/55/803283455.db2.gz AIOVPFWBQWEXNU-UHFFFAOYSA-N 0 2 259.229 0.099 20 30 CCEDLN C[N@@H+]1CCC12CN(C(=O)CCC(=O)C1=CC=C[CH]1)C2 ZINC001272093818 814972873 /nfs/dbraw/zinc/97/28/73/814972873.db2.gz NQVFHIFZPOJUFU-UHFFFAOYSA-N 0 2 259.329 0.953 20 30 CCEDLN C[N@H+]1CCC12CN(C(=O)CCC(=O)C1=CC=C[CH]1)C2 ZINC001272093818 814972878 /nfs/dbraw/zinc/97/28/78/814972878.db2.gz NQVFHIFZPOJUFU-UHFFFAOYSA-N 0 2 259.329 0.953 20 30 CCEDLN CCC1=C(Oc2nc(C(=O)OC)cc(=O)[nH]2)C(=O)[C@@H](C)O1 ZINC001225735812 805156511 /nfs/dbraw/zinc/15/65/11/805156511.db2.gz XVZZDCJPJYXFGY-ZCFIWIBFSA-N 0 2 294.263 0.957 20 30 CCEDLN C=C[C@@H]1O[C@H](Oc2nc(O)cc(=O)[nH]2)[C@H]2OC(C)(C)O[C@@H]12 ZINC001228390238 805442197 /nfs/dbraw/zinc/44/21/97/805442197.db2.gz FHRYGPBTQLXDNH-WBAWJMECSA-N 0 2 296.279 0.698 20 30 CCEDLN C=C[C@H](Oc1[nH]c(=O)nc2ncn(C)c21)C(=O)OC ZINC001228674408 805467028 /nfs/dbraw/zinc/46/70/28/805467028.db2.gz NEWHCWUOLWDHLX-LURJTMIESA-N 0 2 264.241 0.175 20 30 CCEDLN N#CCCCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC001252181964 807798981 /nfs/dbraw/zinc/79/89/81/807798981.db2.gz CSTCDKSXOMUWCQ-ZETCQYMHSA-N 0 2 254.315 0.353 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccccc1C ZINC001254661497 808271718 /nfs/dbraw/zinc/27/17/18/808271718.db2.gz OJVBSUINNPTIGF-SNVBAGLBSA-N 0 2 282.321 0.729 20 30 CCEDLN N#Cc1ccncc1NS(=O)(=O)C1CCOCC1 ZINC001259907774 808796238 /nfs/dbraw/zinc/79/62/38/808796238.db2.gz DKHWEHDIARWWJT-UHFFFAOYSA-N 0 2 267.310 0.874 20 30 CCEDLN C[C@@H]1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C(C)(C)C1 ZINC001262685542 809394197 /nfs/dbraw/zinc/39/41/97/809394197.db2.gz FJKJDWHRJNHXAT-QMMMGPOBSA-N 0 2 262.313 0.570 20 30 CCEDLN CN(CCCNCC#N)C(=O)C(F)C(F)(F)F ZINC001268793560 813089409 /nfs/dbraw/zinc/08/94/09/813089409.db2.gz SHPSUAUWTYBBKX-ZETCQYMHSA-N 0 2 255.215 0.848 20 30 CCEDLN CN(CCCNCC#N)C(=O)[C@H](F)C(F)(F)F ZINC001268793560 813089417 /nfs/dbraw/zinc/08/94/17/813089417.db2.gz SHPSUAUWTYBBKX-ZETCQYMHSA-N 0 2 255.215 0.848 20 30 CCEDLN N#CCN1C[C@@H]2CCN(C(=O)C(F)C(F)(F)F)[C@@H]2C1 ZINC001075819949 814215572 /nfs/dbraw/zinc/21/55/72/814215572.db2.gz IMQUKELGBVEVKC-YIZRAAEISA-N 0 2 279.237 0.943 20 30 CCEDLN N#CCN1C[C@@H]2CCN(C(=O)[C@H](F)C(F)(F)F)[C@@H]2C1 ZINC001075819949 814215582 /nfs/dbraw/zinc/21/55/82/814215582.db2.gz IMQUKELGBVEVKC-YIZRAAEISA-N 0 2 279.237 0.943 20 30 CCEDLN C=CC[NH+]1C[C@@H](NC(=O)[C@H]2CCCC[N@H+]2C(C)C)[C@@H](O)C1 ZINC001083832730 818527058 /nfs/dbraw/zinc/52/70/58/818527058.db2.gz SKOVSMZFLGALKY-KFWWJZLASA-N 0 2 295.427 0.597 20 30 CCEDLN CC#CCCCC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113226350 837063368 /nfs/dbraw/zinc/06/33/68/837063368.db2.gz YNGFJSWWBOAXIO-UHFFFAOYSA-N 0 2 291.355 0.348 20 30 CCEDLN C=CCCCC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113282159 837074780 /nfs/dbraw/zinc/07/47/80/837074780.db2.gz NXSZJYFSTFTHHY-UHFFFAOYSA-N 0 2 279.344 0.511 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nc2c(cc1C#N)COCC2 ZINC001159327052 839132566 /nfs/dbraw/zinc/13/25/66/839132566.db2.gz VWXSPVHIIKRHCI-GFCCVEGCSA-N 0 2 286.291 0.893 20 30 CCEDLN CC(C#N)C(=O)n1oc(=O)nc1-c1ccc(N)cc1 ZINC001179893450 843067872 /nfs/dbraw/zinc/06/78/72/843067872.db2.gz BWMZMIRKJNJPSZ-SSDOTTSWSA-N 0 2 258.237 0.885 20 30 CCEDLN C[N@@H+]1CCO[C@H](C(=O)Nc2cc(C#N)c(F)cc2[O-])C1 ZINC001180759991 843283882 /nfs/dbraw/zinc/28/38/82/843283882.db2.gz DRCBZQVIAGXWGJ-LBPRGKRZSA-N 0 2 279.271 0.672 20 30 CCEDLN C[N@H+]1CCO[C@H](C(=O)Nc2cc(C#N)c(F)cc2[O-])C1 ZINC001180759991 843283889 /nfs/dbraw/zinc/28/38/89/843283889.db2.gz DRCBZQVIAGXWGJ-LBPRGKRZSA-N 0 2 279.271 0.672 20 30 CCEDLN N#Cc1cccc2[nH]cc(CC(=O)NCc3n[nH]c(=O)[nH]3)c21 ZINC001182583580 843865709 /nfs/dbraw/zinc/86/57/09/843865709.db2.gz QGPIOFUBYNOXOH-UHFFFAOYSA-N 0 2 296.290 0.722 20 30 CCEDLN Cc1ncc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1C#N ZINC001192299657 845809080 /nfs/dbraw/zinc/80/90/80/845809080.db2.gz BQKQQFROSVYSRK-UHFFFAOYSA-N 0 2 258.241 0.015 20 30 CCEDLN N=C(c1nonc1N)N(O)C(=O)c1ccc(O)c(F)c1F ZINC001192827473 845915837 /nfs/dbraw/zinc/91/58/37/845915837.db2.gz JVRGYRQCUNIWED-UHFFFAOYSA-N 0 2 299.193 0.493 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cccn2nccc12 ZINC001193111901 845981246 /nfs/dbraw/zinc/98/12/46/845981246.db2.gz MNLVFJRFPYYILI-QMMMGPOBSA-N 0 2 250.283 0.988 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2cc(C#N)ccn2)[nH]n1 ZINC001194279760 846245052 /nfs/dbraw/zinc/24/50/52/846245052.db2.gz ZYNUUKXRZRVREZ-UHFFFAOYSA-N 0 2 271.236 0.715 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2cc(C#N)ccn2)n[nH]1 ZINC001194279760 846245058 /nfs/dbraw/zinc/24/50/58/846245058.db2.gz ZYNUUKXRZRVREZ-UHFFFAOYSA-N 0 2 271.236 0.715 20 30 CCEDLN N#Cc1ccc(C(=O)N(O)C(=N)c2nonc2N)c(O)c1 ZINC001195733393 846604879 /nfs/dbraw/zinc/60/48/79/846604879.db2.gz NMMSFCSUIPPNGZ-UHFFFAOYSA-N 0 2 288.223 0.086 20 30 CCEDLN CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001038160904 849802511 /nfs/dbraw/zinc/80/25/11/849802511.db2.gz JRRLWUDLUJPTER-JTQLQIEISA-N 0 2 262.313 0.251 20 30 CCEDLN CC#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001038160904 849802517 /nfs/dbraw/zinc/80/25/17/849802517.db2.gz JRRLWUDLUJPTER-JTQLQIEISA-N 0 2 262.313 0.251 20 30 CCEDLN C[C@H]1[C@@H](NCC#N)CCN1C(=O)C(F)C(F)(F)F ZINC001074661901 854762774 /nfs/dbraw/zinc/76/27/74/854762774.db2.gz RAKQYPOQPMRCPD-FXQIFTODSA-N 0 2 267.226 0.989 20 30 CCEDLN C[C@H]1[C@@H](NCC#N)CCN1C(=O)[C@H](F)C(F)(F)F ZINC001074661901 854762780 /nfs/dbraw/zinc/76/27/80/854762780.db2.gz RAKQYPOQPMRCPD-FXQIFTODSA-N 0 2 267.226 0.989 20 30 CCEDLN C#CCCCC(=O)NCC[N@H+](Cc1n[nH]c(=O)[n-]1)C1CC1 ZINC001481166949 892265137 /nfs/dbraw/zinc/26/51/37/892265137.db2.gz VSSLITQFUPYLPB-UHFFFAOYSA-N 0 2 291.355 0.394 20 30 CCEDLN C#CCCCC(=O)NCC[N@@H+](Cc1n[nH]c(=O)[n-]1)C1CC1 ZINC001481166949 892265151 /nfs/dbraw/zinc/26/51/51/892265151.db2.gz VSSLITQFUPYLPB-UHFFFAOYSA-N 0 2 291.355 0.394 20 30 CCEDLN C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCc2n[nH]cc21 ZINC001032404566 897465091 /nfs/dbraw/zinc/46/50/91/897465091.db2.gz NAWQDYUZFQZXBG-RWMBFGLXSA-N 0 2 284.363 0.748 20 30 CCEDLN COC[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(C)C ZINC001337787855 921293274 /nfs/dbraw/zinc/29/32/74/921293274.db2.gz KGBDKZLEWKRAJY-VIFPVBQESA-N 0 2 266.301 0.028 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCC(F)(F)F)c(C#N)c1=O ZINC001337875886 921300699 /nfs/dbraw/zinc/30/06/99/921300699.db2.gz WWSAVZMTSGPRHG-UHFFFAOYSA-N 0 2 276.218 0.700 20 30 CCEDLN CCN(CC#N)CCNC(=O)C(F)C(F)(F)F ZINC001317478433 909250784 /nfs/dbraw/zinc/25/07/84/909250784.db2.gz KMONIXBZJIFCTH-SSDOTTSWSA-N 0 2 255.215 0.848 20 30 CCEDLN CCN(CC#N)CCNC(=O)[C@@H](F)C(F)(F)F ZINC001317478433 909250799 /nfs/dbraw/zinc/25/07/99/909250799.db2.gz KMONIXBZJIFCTH-SSDOTTSWSA-N 0 2 255.215 0.848 20 30 CCEDLN C=C(C)C[C@H](NC(=O)/C=C(\C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001335003451 919891006 /nfs/dbraw/zinc/89/10/06/919891006.db2.gz PXAJIRYWJVFTLB-SRXBQZRASA-N 0 2 296.367 0.801 20 30 CCEDLN CCN(CC(F)F)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336576463 920847036 /nfs/dbraw/zinc/84/70/36/920847036.db2.gz IBEHOVSJJYMTEU-UHFFFAOYSA-N 0 2 258.228 0.037 20 30 CCEDLN C#CCN(C)c1nnc(-c2n[nH]c(Cl)n2)n1CC ZINC001340799299 922223100 /nfs/dbraw/zinc/22/31/00/922223100.db2.gz GDWODKUUHIGZEL-UHFFFAOYSA-N 0 2 265.708 0.806 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCc1cccnc1 ZINC001342610177 923024590 /nfs/dbraw/zinc/02/45/90/923024590.db2.gz ITUSMZRPUMIKAZ-LBPRGKRZSA-N 0 2 298.302 0.923 20 30 CCEDLN C=CC[C@H](NC(=O)Cc1cn2c([nH+]1)CCCC2)C(=O)[O-] ZINC001346207562 924109437 /nfs/dbraw/zinc/10/94/37/924109437.db2.gz KMIFIMKSXHTWOP-NSHDSACASA-N 0 2 277.324 0.907 20 30 CCEDLN C#CCO[C@H](C)C(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001348980900 924856313 /nfs/dbraw/zinc/85/63/13/924856313.db2.gz RUFOOSFUFSFEGI-HTQZYQBOSA-N 0 2 298.236 0.158 20 30 CCEDLN C#CCO[C@H](C)C(=O)NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001348980900 924856324 /nfs/dbraw/zinc/85/63/24/924856324.db2.gz RUFOOSFUFSFEGI-HTQZYQBOSA-N 0 2 298.236 0.158 20 30 CCEDLN Cn1c(=O)[nH]c(NCCOCC2CCC2)c(C#N)c1=O ZINC001354163466 926028091 /nfs/dbraw/zinc/02/80/91/926028091.db2.gz OXXFKNGIESZZPZ-UHFFFAOYSA-N 0 2 278.312 0.174 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2ccccc2F)c(C#N)c1=O ZINC001472636801 926100395 /nfs/dbraw/zinc/10/03/95/926100395.db2.gz VHIQPMYFPCXIHJ-UHFFFAOYSA-N 0 2 274.255 0.696 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cccc(O)c2)c(C#N)c1=O ZINC001413883884 926760117 /nfs/dbraw/zinc/76/01/17/926760117.db2.gz DDNXJTHMHIUFKU-UHFFFAOYSA-N 0 2 272.264 0.263 20 30 CCEDLN COc1cccc(OCCn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001363762713 929553043 /nfs/dbraw/zinc/55/30/43/929553043.db2.gz QPEPBJDNLJIODF-UHFFFAOYSA-N 0 2 287.275 0.496 20 30 CCEDLN N#Cc1ccccc1OCCn1c(=O)[nH]cc(C#N)c1=O ZINC001363765057 929555962 /nfs/dbraw/zinc/55/59/62/929555962.db2.gz WGEMZEJZWQXMHL-UHFFFAOYSA-N 0 2 282.259 0.359 20 30 CCEDLN C[C@H](C#N)C(=O)N(C)C1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001376011593 931021112 /nfs/dbraw/zinc/02/11/12/931021112.db2.gz LNWNHJVZUGTERS-SECBINFHSA-N 0 2 292.343 0.093 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC001602695704 971311060 /nfs/dbraw/zinc/31/10/60/971311060.db2.gz QIRXLPODDMZDGC-LBPRGKRZSA-N 0 2 278.264 0.648 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC001602695704 971311063 /nfs/dbraw/zinc/31/10/63/971311063.db2.gz QIRXLPODDMZDGC-LBPRGKRZSA-N 0 2 278.264 0.648 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@H](O)COc1ccccc1C#N ZINC001602695726 971311274 /nfs/dbraw/zinc/31/12/74/971311274.db2.gz RBPUZHWWACDIFW-ZDUSSCGKSA-N 0 2 288.303 0.318 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@H](O)COc1ccccc1C#N ZINC001602695726 971311277 /nfs/dbraw/zinc/31/12/77/971311277.db2.gz RBPUZHWWACDIFW-ZDUSSCGKSA-N 0 2 288.303 0.318 20 30 CCEDLN Cn1c[nH+]cc1CCOC(=O)[C@](C)(C#N)CC(=O)[O-] ZINC001594558462 955788050 /nfs/dbraw/zinc/78/80/50/955788050.db2.gz JCAKCNCCELLJGU-LBPRGKRZSA-N 0 2 265.269 0.510 20 30 CCEDLN C#CCC[N@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001588390979 958019515 /nfs/dbraw/zinc/01/95/15/958019515.db2.gz XWGBFXYWDIUIBP-RKDXNWHRSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CCC[N@@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001588390979 958019519 /nfs/dbraw/zinc/01/95/19/958019519.db2.gz XWGBFXYWDIUIBP-RKDXNWHRSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])[C@@H]1CCC2(C[C@@H]1F)OCCO2 ZINC001588419926 958196740 /nfs/dbraw/zinc/19/67/40/958196740.db2.gz IBEAACVXKFJSQU-WDEREUQCSA-N 0 2 271.288 0.640 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])[C@@H]1CCC2(C[C@@H]1F)OCCO2 ZINC001588419926 958196751 /nfs/dbraw/zinc/19/67/51/958196751.db2.gz IBEAACVXKFJSQU-WDEREUQCSA-N 0 2 271.288 0.640 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1cnc2c(cnn2C)c1 ZINC001588425560 958226073 /nfs/dbraw/zinc/22/60/73/958226073.db2.gz YBKGTMCLKZUFDO-UHFFFAOYSA-N 0 2 258.281 0.488 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1cnc2c(cnn2C)c1 ZINC001588425560 958226090 /nfs/dbraw/zinc/22/60/90/958226090.db2.gz YBKGTMCLKZUFDO-UHFFFAOYSA-N 0 2 258.281 0.488 20 30 CCEDLN COc1ccc(C#N)cc1C[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000253094666 961303336 /nfs/dbraw/zinc/30/33/36/961303336.db2.gz NXKFWRCCHLPBQK-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1ccc(C#N)cc1C[N@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000253094666 961303354 /nfs/dbraw/zinc/30/33/54/961303354.db2.gz NXKFWRCCHLPBQK-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1ccc(C#N)cc1C[N@@H+]1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000253094667 961304210 /nfs/dbraw/zinc/30/42/10/961304210.db2.gz NXKFWRCCHLPBQK-RYUDHWBXSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1ccc(C#N)cc1C[N@H+]1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000253094667 961304223 /nfs/dbraw/zinc/30/42/23/961304223.db2.gz NXKFWRCCHLPBQK-RYUDHWBXSA-N 0 2 276.292 0.587 20 30 CCEDLN C[C@@H](C[NH+]1CCC(C#N)(C(=O)[O-])CC1)S(C)(=O)=O ZINC001571002286 963222480 /nfs/dbraw/zinc/22/24/80/963222480.db2.gz SJIJWFKNLXOPQL-VIFPVBQESA-N 0 2 274.342 0.110 20 30 CCEDLN C#C[C@H]([NH2+][C@H](C(=O)[O-])c1cccnc1)[C@H]1CCCO1 ZINC001588376699 983353371 /nfs/dbraw/zinc/35/33/71/983353371.db2.gz GFBRHWZMKWCSMV-XQQFMLRXSA-N 0 2 260.293 0.978 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CCN(CC(F)(F)F)C1=O ZINC001588664482 983801223 /nfs/dbraw/zinc/80/12/23/983801223.db2.gz QLQQTQWKDNDOKU-SFYZADRCSA-N 0 2 280.246 0.721 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CCN(CC(F)(F)F)C1=O ZINC001588664482 983801230 /nfs/dbraw/zinc/80/12/30/983801230.db2.gz QLQQTQWKDNDOKU-SFYZADRCSA-N 0 2 280.246 0.721 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)c1ccc(N2CCCC2)nc1 ZINC000601642019 362337118 /nfs/dbraw/zinc/33/71/18/362337118.db2.gz VNHMPOAJDUVBQZ-UHFFFAOYSA-N 0 2 282.307 0.951 20 30 CCEDLN CNC(=O)NCCC(=O)Nc1cc(F)cc(C#N)c1 ZINC000601711298 362361069 /nfs/dbraw/zinc/36/10/69/362361069.db2.gz ODCJLOIKYLYFIQ-UHFFFAOYSA-N 0 2 264.260 0.955 20 30 CCEDLN N#Cc1cc(F)ccc1NC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000119491949 349938899 /nfs/dbraw/zinc/93/88/99/349938899.db2.gz PAJHOIJBZXURSM-UHFFFAOYSA-N 0 2 276.231 0.430 20 30 CCEDLN C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)o2)C[C@H]1O ZINC000344745035 137210960 /nfs/dbraw/zinc/21/09/60/137210960.db2.gz VOBRLOGGUPVWAD-VXNVDRBHSA-N 0 2 256.283 0.153 20 30 CCEDLN C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H](c2n[n-]c(=N)o2)C1 ZINC000602892373 362868818 /nfs/dbraw/zinc/86/88/18/362868818.db2.gz OEMSLAVBCBNPAT-DTWKUNHWSA-N 0 2 266.301 0.389 20 30 CCEDLN C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H](c2n[n-]c(=N)o2)C1 ZINC000602892373 362868821 /nfs/dbraw/zinc/86/88/21/362868821.db2.gz OEMSLAVBCBNPAT-DTWKUNHWSA-N 0 2 266.301 0.389 20 30 CCEDLN C[C@@H](OC[C@@H]1CCCO1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000069127822 348832709 /nfs/dbraw/zinc/83/27/09/348832709.db2.gz WHPFLQIFPGQNBP-BDAKNGLRSA-N 0 2 289.295 0.676 20 30 CCEDLN Cc1n[nH]cc1NS(=O)(=O)c1ccc(C#N)nc1 ZINC000090231121 349429648 /nfs/dbraw/zinc/42/96/48/349429648.db2.gz WWFQEEGFUSUMRQ-UHFFFAOYSA-N 0 2 263.282 0.786 20 30 CCEDLN N#Cc1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000128481581 350193807 /nfs/dbraw/zinc/19/38/07/350193807.db2.gz RBVJGGAFCSIDLX-UHFFFAOYSA-N 0 2 258.241 0.291 20 30 CCEDLN COC(=O)CCS(=O)(=O)Nc1ccc(C#N)cc1OC ZINC000130227115 350233126 /nfs/dbraw/zinc/23/31/26/350233126.db2.gz IMGYXXQNSMSVPK-UHFFFAOYSA-N 0 2 298.320 0.872 20 30 CCEDLN Cc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n(C)n1 ZINC000345499090 355839367 /nfs/dbraw/zinc/83/93/67/355839367.db2.gz DLBNTHMNCGOGGK-UHFFFAOYSA-N 0 2 255.241 0.447 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCC[C@H](C(N)=O)C2)[nH]c1C#N ZINC000348728454 355966745 /nfs/dbraw/zinc/96/67/45/355966745.db2.gz LAVCFPXQVAMUER-YUMQZZPRSA-N 0 2 286.295 0.383 20 30 CCEDLN Cc1ccc(S(=O)(=O)Nc2ncc(C#N)s2)cn1 ZINC000619751067 366348490 /nfs/dbraw/zinc/34/84/90/366348490.db2.gz GRHWOCWDYRMLGE-UHFFFAOYSA-N 0 2 280.334 0.941 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cncc(O)c1 ZINC000359724659 356880448 /nfs/dbraw/zinc/88/04/48/356880448.db2.gz MLGURWWQLOFMIG-UHFFFAOYSA-N 0 2 269.264 0.934 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1C#N ZINC000377600211 357593541 /nfs/dbraw/zinc/59/35/41/357593541.db2.gz IXFYRSJFCOIYLD-LBPRGKRZSA-N 0 2 296.286 0.732 20 30 CCEDLN C[C@]1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CCC(=O)NC1 ZINC000588768016 359336450 /nfs/dbraw/zinc/33/64/50/359336450.db2.gz KJVXPWWJCKGOFI-AWEZNQCLSA-N 0 2 287.323 0.435 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)CCCCF)s1 ZINC000588944134 359351049 /nfs/dbraw/zinc/35/10/49/359351049.db2.gz HMTHZEGTQTVKMD-UHFFFAOYSA-N 0 2 263.319 0.928 20 30 CCEDLN CCCn1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)nn1 ZINC000611238624 363692011 /nfs/dbraw/zinc/69/20/11/363692011.db2.gz WUBOSFYZWMCTIV-UHFFFAOYSA-N 0 2 270.256 0.407 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn3c(n2)CCC3)c1C#N ZINC000592947964 359992392 /nfs/dbraw/zinc/99/23/92/359992392.db2.gz FFQJFJBCBVLSFS-UHFFFAOYSA-N 0 2 256.269 0.407 20 30 CCEDLN Cc1nc(=NC(=O)NCC2(C#N)CCCC2)[nH]n1C ZINC000593218210 360052536 /nfs/dbraw/zinc/05/25/36/360052536.db2.gz VQVPBIRXOCLUGO-UHFFFAOYSA-N 0 2 262.317 0.751 20 30 CCEDLN CC(=O)NCC(C)(C)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000593893780 360197295 /nfs/dbraw/zinc/19/72/95/360197295.db2.gz AROVUUIRMDJLGN-UHFFFAOYSA-N 0 2 263.301 0.113 20 30 CCEDLN CC(C)(C)n1nnc(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000598662718 361474913 /nfs/dbraw/zinc/47/49/13/361474913.db2.gz UTXYNJAIJOGONE-UHFFFAOYSA-N 0 2 299.298 0.076 20 30 CCEDLN COc1cc(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)on1 ZINC000598662159 361475318 /nfs/dbraw/zinc/47/53/18/361475318.db2.gz QUPOTAAMIDMUFF-UHFFFAOYSA-N 0 2 286.251 0.721 20 30 CCEDLN C=C[C@](C)(O)C(=O)N=c1nc(C(C)(C)OC)[nH]s1 ZINC000634149623 371911060 /nfs/dbraw/zinc/91/10/60/371911060.db2.gz ZNEGSDPDNYSALG-NSHDSACASA-N 0 2 271.342 0.717 20 30 CCEDLN CC[C@@H]1CCCCN1C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000517565402 249223716 /nfs/dbraw/zinc/22/37/16/249223716.db2.gz BOKCJXOVNZSGIT-LLVKDONJSA-N 0 2 290.323 0.199 20 30 CCEDLN C[C@H](CC#N)NC(=O)[C@H]1CC(c2cccnc2)=NO1 ZINC000190719380 388997828 /nfs/dbraw/zinc/99/78/28/388997828.db2.gz PBONFKMCZPMKKT-BXKDBHETSA-N 0 2 258.281 0.993 20 30 CCEDLN C[C@H](C#N)CN(C)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000358280865 389146144 /nfs/dbraw/zinc/14/61/44/389146144.db2.gz UMBVOLYMOMDMLQ-MRVPVSSYSA-N 0 2 273.296 0.906 20 30 CCEDLN Cc1ccn(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)c(=O)c1 ZINC000194917782 389110236 /nfs/dbraw/zinc/11/02/36/389110236.db2.gz MZPSFXJLFSHFMI-UHFFFAOYSA-N 0 2 282.263 0.262 20 30 CCEDLN Cn1cnc2cc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cnc21 ZINC000345261901 389295361 /nfs/dbraw/zinc/29/53/61/389295361.db2.gz VMLKLIUPTHVSFV-UHFFFAOYSA-N 0 2 292.262 0.687 20 30 CCEDLN CCn1cc(NS(=O)(=O)c2ccc(C#N)nc2)cn1 ZINC000164979048 389438109 /nfs/dbraw/zinc/43/81/09/389438109.db2.gz FHWXOEFMBBQQLQ-UHFFFAOYSA-N 0 2 277.309 0.970 20 30 CCEDLN N#C[C@H]1CC[C@@H](NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C1 ZINC000424975487 389638071 /nfs/dbraw/zinc/63/80/71/389638071.db2.gz HVDPUCFJWHJKMQ-IONNQARKSA-N 0 2 299.290 0.858 20 30 CCEDLN C=CCCCS(=O)(=O)Nc1ncn(CC(=O)OC)n1 ZINC000427754964 389683030 /nfs/dbraw/zinc/68/30/30/389683030.db2.gz SRKGJKMEAPJBKU-UHFFFAOYSA-N 0 2 288.329 0.159 20 30 CCEDLN C=C(C)[C@H]1OCC[C@H]1CNC(=O)Cc1n[nH]c(=NC)s1 ZINC000437526634 389994082 /nfs/dbraw/zinc/99/40/82/389994082.db2.gz SABRUCSRMUXDQA-JOYOIKCWSA-N 0 2 296.396 0.642 20 30 CCEDLN Cc1[nH]ncc1CNS(=O)(=O)CC1(C#N)CCC1 ZINC000561993877 390487810 /nfs/dbraw/zinc/48/78/10/390487810.db2.gz ZFJZOWSAZGSOQM-UHFFFAOYSA-N 0 2 268.342 0.831 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCC[C@H](C(N)=O)C2)c1C#N ZINC000357231751 144071237 /nfs/dbraw/zinc/07/12/37/144071237.db2.gz MHNDABLEWYTOIW-DTWKUNHWSA-N 0 2 275.312 0.242 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCC[C@@H](C(N)=O)C2)c1C#N ZINC000357231754 144071346 /nfs/dbraw/zinc/07/13/46/144071346.db2.gz MHNDABLEWYTOIW-RKDXNWHRSA-N 0 2 275.312 0.242 20 30 CCEDLN CCN1CCCC[C@@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357249694 144073662 /nfs/dbraw/zinc/07/36/62/144073662.db2.gz XQLHPKAYRBVSNU-LLVKDONJSA-N 0 2 261.329 0.825 20 30 CCEDLN C=CC[C@H](C)NC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651573404 411899885 /nfs/dbraw/zinc/89/98/85/411899885.db2.gz ZIILURDHQNMBND-VIFPVBQESA-N 0 2 265.317 0.300 20 30 CCEDLN C=CCNC(=O)C[N@@H+]1CCc2ccccc2[C@H]1C(=O)[O-] ZINC000043594191 544429493 /nfs/dbraw/zinc/42/94/93/544429493.db2.gz FHQGRLXEFAFEPF-AWEZNQCLSA-N 0 2 274.320 0.973 20 30 CCEDLN C=CCNC(=O)C[N@H+]1CCc2ccccc2[C@H]1C(=O)[O-] ZINC000043594191 544429497 /nfs/dbraw/zinc/42/94/97/544429497.db2.gz FHQGRLXEFAFEPF-AWEZNQCLSA-N 0 2 274.320 0.973 20 30 CCEDLN COC(=O)CN(CC#N)C(=O)c1cc(F)c(O)c(F)c1 ZINC000186822727 262325817 /nfs/dbraw/zinc/32/58/17/262325817.db2.gz ZMXWSVGJHHEGMC-UHFFFAOYSA-N 0 2 284.218 0.809 20 30 CCEDLN CC(C)c1nn(C)cc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000331274860 264170548 /nfs/dbraw/zinc/17/05/48/264170548.db2.gz DQJYEUZGUWQXLF-UHFFFAOYSA-N 0 2 264.289 0.872 20 30 CCEDLN C[C@@H]1C[C@H](C)[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)O1 ZINC000282259849 297373922 /nfs/dbraw/zinc/37/39/22/297373922.db2.gz WMCXHXVBNWPPGB-PJKMHFRUSA-N 0 2 259.269 0.905 20 30 CCEDLN C=CCC[C@@H](CO)NS(=O)(=O)NCC(F)(F)F ZINC000320814500 328552494 /nfs/dbraw/zinc/55/24/94/328552494.db2.gz XOAMQWLUBZWXOQ-ZETCQYMHSA-N 0 2 276.280 0.300 20 30 CCEDLN C=CCC[C@H](CO)NC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000456011031 331182387 /nfs/dbraw/zinc/18/23/87/331182387.db2.gz LDOQCKMXKFYKCN-SNVBAGLBSA-N 0 2 279.344 0.485 20 30 CCEDLN C#CCNC(=O)C1=NN(c2ccc(OC)cc2)CC1=O ZINC000177146579 333054024 /nfs/dbraw/zinc/05/40/24/333054024.db2.gz URJFQVRWMVINIY-UHFFFAOYSA-N 0 2 271.276 0.950 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCC(=O)c3cccn32)c1C#N ZINC000576422692 335201968 /nfs/dbraw/zinc/20/19/68/335201968.db2.gz JGHSNMOKQZYRRJ-NSHDSACASA-N 0 2 283.291 0.970 20 30 CCEDLN Cc1c[nH]cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1=O ZINC000358460810 533982651 /nfs/dbraw/zinc/98/26/51/533982651.db2.gz VYBDGTPARMNNPZ-UHFFFAOYSA-N 0 2 268.236 0.402 20 30 CCEDLN C=CCCCCNC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000352155768 527139204 /nfs/dbraw/zinc/13/92/04/527139204.db2.gz FZWIQEOVBRPDID-UHFFFAOYSA-N 0 2 293.371 0.866 20 30 CCEDLN N#CCc1ccccc1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000777405829 581114409 /nfs/dbraw/zinc/11/44/09/581114409.db2.gz UPYWVRRJVNKUDO-UHFFFAOYSA-N 0 2 271.280 0.435 20 30 CCEDLN C[N@H+](CC(=O)[O-])[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000737988294 581133236 /nfs/dbraw/zinc/13/32/36/581133236.db2.gz JGRTZDZVKNWFLC-LBPRGKRZSA-N 0 2 273.292 0.680 20 30 CCEDLN C[N@@H+](CC(=O)[O-])[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000737988294 581133238 /nfs/dbraw/zinc/13/32/38/581133238.db2.gz JGRTZDZVKNWFLC-LBPRGKRZSA-N 0 2 273.292 0.680 20 30 CCEDLN Cc1csc(C(C#N)C(=O)Cn2ncn(C)c2=O)n1 ZINC000779457040 581186302 /nfs/dbraw/zinc/18/63/02/581186302.db2.gz VFWUXQGYIHTBCN-MRVPVSSYSA-N 0 2 277.309 0.223 20 30 CCEDLN C#C[C@@H](NC(=O)c1cccc2[nH]nnc21)[C@H]1CCCO1 ZINC000783717523 581357051 /nfs/dbraw/zinc/35/70/51/581357051.db2.gz KGHKKPDXUOQJKE-ZYHUDNBSSA-N 0 2 270.292 0.869 20 30 CCEDLN C[C@@H]1C[C@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)CO1 ZINC000784527909 581387105 /nfs/dbraw/zinc/38/71/05/581387105.db2.gz XKIFJMHKBJYWFS-KXUCPTDWSA-N 0 2 261.281 0.737 20 30 CCEDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)OCC#N ZINC000786766478 581448377 /nfs/dbraw/zinc/44/83/77/581448377.db2.gz XADQXILETBADCW-LURJTMIESA-N 0 2 252.192 0.756 20 30 CCEDLN CN(CC#N)C(=O)C(C)(C)[NH+]1CCN(C(=O)[O-])CC1 ZINC000739616208 581615421 /nfs/dbraw/zinc/61/54/21/581615421.db2.gz DUMKQFPLNMBPTA-UHFFFAOYSA-N 0 2 268.317 0.043 20 30 CCEDLN C#Cc1cccc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)c1 ZINC000730520970 581717052 /nfs/dbraw/zinc/71/70/52/581717052.db2.gz NFWVOGHWKNEORN-UHFFFAOYSA-N 0 2 293.286 0.691 20 30 CCEDLN O=C1CNC(=O)N1N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000770616657 581757012 /nfs/dbraw/zinc/75/70/12/581757012.db2.gz VQTPLNRQDURIAQ-UHFFFAOYSA-N 0 2 264.197 0.186 20 30 CCEDLN C/N=C1/NC(=O)C(CC(=O)Nc2cccc(O)c2)S1 ZINC000731357316 581764712 /nfs/dbraw/zinc/76/47/12/581764712.db2.gz FYZWOPMFLZQDBN-VIFPVBQESA-N 0 2 279.321 0.938 20 30 CCEDLN C/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(O)c2)S1 ZINC000731357316 581764714 /nfs/dbraw/zinc/76/47/14/581764714.db2.gz FYZWOPMFLZQDBN-VIFPVBQESA-N 0 2 279.321 0.938 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCCOC1 ZINC000770869435 581775706 /nfs/dbraw/zinc/77/57/06/581775706.db2.gz WMVYZAUCHMJJRO-ZJUUUORDSA-N 0 2 261.281 0.738 20 30 CCEDLN C=C(Br)CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742588073 581786231 /nfs/dbraw/zinc/78/62/31/581786231.db2.gz REUDTJSOVSUHDL-YFKPBYRVSA-N 0 2 292.158 0.568 20 30 CCEDLN CCC[C@@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000742606610 581787273 /nfs/dbraw/zinc/78/72/73/581787273.db2.gz NOZROIDTTDCYMT-NKWVEPMBSA-N 0 2 254.315 0.351 20 30 CCEDLN CCC[C@@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742606609 581787451 /nfs/dbraw/zinc/78/74/51/581787451.db2.gz NOZROIDTTDCYMT-BQBZGAKWSA-N 0 2 254.315 0.351 20 30 CCEDLN N#Cc1ccc(NCC(=O)NOCC(F)F)nc1 ZINC000760161339 581847030 /nfs/dbraw/zinc/84/70/30/581847030.db2.gz YLIIZVQAODMUCO-UHFFFAOYSA-N 0 2 256.212 0.678 20 30 CCEDLN Cc1cc(O)c(C(=O)C=Cc2ccn(C)n2)c(=O)o1 ZINC000773145219 581878388 /nfs/dbraw/zinc/87/83/88/581878388.db2.gz QBFKIDHLEGKMGM-MVZIDQBPSA-N 0 2 260.249 0.648 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000737078730 581897861 /nfs/dbraw/zinc/89/78/61/581897861.db2.gz RHQIVDSTYMYTBW-QWRGUYRKSA-N 0 2 267.329 0.544 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000737078730 581897863 /nfs/dbraw/zinc/89/78/63/581897863.db2.gz RHQIVDSTYMYTBW-QWRGUYRKSA-N 0 2 267.329 0.544 20 30 CCEDLN C#CCCCCC(=O)NS(=O)(=O)c1cnn(CC)c1 ZINC000773785117 581941878 /nfs/dbraw/zinc/94/18/78/581941878.db2.gz OOTIDWUAANOLCG-UHFFFAOYSA-N 0 2 283.353 0.902 20 30 CCEDLN C#CCOCCNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000773970363 581950593 /nfs/dbraw/zinc/95/05/93/581950593.db2.gz FNKHMUAZNKFLTI-UHFFFAOYSA-N 0 2 264.237 0.680 20 30 CCEDLN C#C[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C#C ZINC000775375930 582021622 /nfs/dbraw/zinc/02/16/22/582021622.db2.gz XUMVLRWQTUPQJO-OCAPTIKFSA-N 0 2 292.232 0.533 20 30 CCEDLN COCCCOCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000776097862 582050923 /nfs/dbraw/zinc/05/09/23/582050923.db2.gz ROHDFQFNBFWDMT-SNVBAGLBSA-N 0 2 279.296 0.365 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)NCc1ccc(C#N)cc1 ZINC000817772372 597472988 /nfs/dbraw/zinc/47/29/88/597472988.db2.gz WNIHMJKXMQSPDI-JTQLQIEISA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)NCc1ccc(C#N)cc1 ZINC000817772372 597472991 /nfs/dbraw/zinc/47/29/91/597472991.db2.gz WNIHMJKXMQSPDI-JTQLQIEISA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)NCc1cccc(C#N)c1 ZINC000817772303 597476775 /nfs/dbraw/zinc/47/67/75/597476775.db2.gz SKDVNDSOKDFLJT-SNVBAGLBSA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)NCc1cccc(C#N)c1 ZINC000817772303 597476777 /nfs/dbraw/zinc/47/67/77/597476777.db2.gz SKDVNDSOKDFLJT-SNVBAGLBSA-N 0 2 275.308 0.579 20 30 CCEDLN C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC000820107560 597633237 /nfs/dbraw/zinc/63/32/37/597633237.db2.gz MYRGJVXKDIRWHA-JOYOIKCWSA-N 0 2 264.285 0.392 20 30 CCEDLN C[C@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])[C@H](C)[NH+]1CCOCC1 ZINC000820114489 597644470 /nfs/dbraw/zinc/64/44/70/597644470.db2.gz NXTGGQPJCGUDKB-COPLHBTASA-N 0 2 297.355 0.216 20 30 CCEDLN CC1(C#N)CC[NH+](CN2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000833551550 605178096 /nfs/dbraw/zinc/17/80/96/605178096.db2.gz OZNVWTNNECSCIY-JTQLQIEISA-N 0 2 265.313 0.503 20 30 CCEDLN C#CCC(CC#C)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000816471564 612966280 /nfs/dbraw/zinc/96/62/80/612966280.db2.gz IVLSAVYOAUAWRR-UHFFFAOYSA-N 0 2 286.335 0.879 20 30 CCEDLN C#CCO[C@@H](C)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000843873989 612994342 /nfs/dbraw/zinc/99/43/42/612994342.db2.gz XTKZVFRCYPKQLV-VIFPVBQESA-N 0 2 278.312 0.255 20 30 CCEDLN C#CC[C@@H]1CCCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC000843674681 613044161 /nfs/dbraw/zinc/04/41/61/613044161.db2.gz JTJAIUWEGGAUMS-LLVKDONJSA-N 0 2 299.334 0.333 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910047986 613068915 /nfs/dbraw/zinc/06/89/15/613068915.db2.gz BGPIBXCALBKMBA-ZJUUUORDSA-N 0 2 261.281 0.038 20 30 CCEDLN C#CC[C@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000843999713 613072150 /nfs/dbraw/zinc/07/21/50/613072150.db2.gz GWPJJVQDTDLYFI-VHSXEESVSA-N 0 2 279.365 0.805 20 30 CCEDLN C=C(C)C[NH+]1C[C@H](NC(=O)[C@H]2C[N@@H+](C)CCO2)C(C)(C)C1 ZINC000972992809 613341979 /nfs/dbraw/zinc/34/19/79/613341979.db2.gz UUKMLCRKSFUTJI-KGLIPLIRSA-N 0 2 295.427 0.720 20 30 CCEDLN C=CC[C@@H](C(=O)OC)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000878622185 613397221 /nfs/dbraw/zinc/39/72/21/613397221.db2.gz LXDRIIPUBNMTMA-ZJUUUORDSA-N 0 2 280.328 0.807 20 30 CCEDLN C=CC[C@@H](C(=O)OC)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000878622183 613397344 /nfs/dbraw/zinc/39/73/44/613397344.db2.gz LXDRIIPUBNMTMA-UWVGGRQHSA-N 0 2 280.328 0.807 20 30 CCEDLN C=CCCONC(=O)Cc1nc(C2CC2)nn1C ZINC000856027272 613576694 /nfs/dbraw/zinc/57/66/94/613576694.db2.gz GIFQVGKRJMUNKO-UHFFFAOYSA-N 0 2 250.302 0.859 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000909515785 613641847 /nfs/dbraw/zinc/64/18/47/613641847.db2.gz GLOALBVCNKBTME-FMIVXFBMSA-N 0 2 282.340 0.364 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H](CC)[N@@H+]1CCO[C@H](CC)C1 ZINC000909516956 613643066 /nfs/dbraw/zinc/64/30/66/613643066.db2.gz VIQIZMMJLVUIRZ-OLZOCXBDSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H](CC)[N@H+]1CCO[C@H](CC)C1 ZINC000909516956 613643069 /nfs/dbraw/zinc/64/30/69/613643069.db2.gz VIQIZMMJLVUIRZ-OLZOCXBDSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825682427 613648424 /nfs/dbraw/zinc/64/84/24/613648424.db2.gz ZSSNUQYPSWOEFN-QWHCGFSZSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825682427 613648426 /nfs/dbraw/zinc/64/84/26/613648426.db2.gz ZSSNUQYPSWOEFN-QWHCGFSZSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCOC[C@@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000909768209 613881622 /nfs/dbraw/zinc/88/16/22/613881622.db2.gz TWJATWAXCCVUSC-SNVBAGLBSA-N 0 2 267.285 0.045 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909769124 613882626 /nfs/dbraw/zinc/88/26/26/613882626.db2.gz XMPOSJFDBOGZHD-JQWIXIFHSA-N 0 2 293.323 0.218 20 30 CCEDLN CN1C[C@H](C(=O)NOc2cccc(C#N)c2)CC1=O ZINC000870693357 616414850 /nfs/dbraw/zinc/41/48/50/616414850.db2.gz DQUWRUMCOSDQQY-SNVBAGLBSA-N 0 2 259.265 0.447 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1cn2ccc(C)cc2[nH+]1 ZINC000917003147 616839599 /nfs/dbraw/zinc/83/95/99/616839599.db2.gz SJUUQMQJFVUBOC-SECBINFHSA-N 0 2 256.265 0.711 20 30 CCEDLN C[C@H](C#N)C(=O)N1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC001011239590 650288114 /nfs/dbraw/zinc/28/81/14/650288114.db2.gz PTTCLTHSAZFENF-HTQZYQBOSA-N 0 2 295.236 0.717 20 30 CCEDLN C[C@H](C#N)C(=O)N1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001011239590 650288117 /nfs/dbraw/zinc/28/81/17/650288117.db2.gz PTTCLTHSAZFENF-HTQZYQBOSA-N 0 2 295.236 0.717 20 30 CCEDLN O=C1NC(=O)C(=NNc2cccc3ncccc32)C(=O)N1 ZINC000916625902 637910054 /nfs/dbraw/zinc/91/00/54/637910054.db2.gz RQEZZJZQPCHDEX-UHFFFAOYSA-N 0 2 283.247 0.369 20 30 CCEDLN Cc1cc(F)ccc1NN=C1C(=O)NC(=O)NC1=O ZINC000916626363 637912097 /nfs/dbraw/zinc/91/20/97/637912097.db2.gz ZSVOYBDKFKCCHC-UHFFFAOYSA-N 0 2 264.216 0.268 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CC[C@H](C(F)(F)F)O2)c1=O ZINC000917859044 637992245 /nfs/dbraw/zinc/99/22/45/637992245.db2.gz MGFLKSMFGRFJTI-JGVFFNPUSA-N 0 2 289.213 0.518 20 30 CCEDLN O=C1NC(=O)C(=NNc2cccc(Cl)c2F)C(=O)N1 ZINC000921205301 638162737 /nfs/dbraw/zinc/16/27/37/638162737.db2.gz LRCXNNCDGATBTB-UHFFFAOYSA-N 0 2 284.634 0.613 20 30 CCEDLN C[C@@H](CO)N(C)N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000842544282 642910826 /nfs/dbraw/zinc/91/08/26/642910826.db2.gz GUVPYBCFGKASTI-QMMMGPOBSA-N 0 2 253.258 0.947 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2cc(C#N)ncn2)C1 ZINC000866282483 645513641 /nfs/dbraw/zinc/51/36/41/645513641.db2.gz KROPYYJMNHRVKX-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN CC(C)C#CC(=O)N(C)C[C@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001234162579 806194021 /nfs/dbraw/zinc/19/40/21/806194021.db2.gz UDTFOVRLUXHXQF-LLVKDONJSA-N 0 2 291.355 0.202 20 30 CCEDLN C[C@@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)c1cnn(C)c1 ZINC001122631927 799277795 /nfs/dbraw/zinc/27/77/95/799277795.db2.gz LAFJUADYSSVYBC-MWLCHTKSSA-N 0 2 285.307 0.849 20 30 CCEDLN N#C[C@H]1CN(C(=O)c2c[nH]c3cnccc23)CCO1 ZINC001153007538 800580130 /nfs/dbraw/zinc/58/01/30/800580130.db2.gz LTTVMKXHYHOFNN-VIFPVBQESA-N 0 2 256.265 0.927 20 30 CCEDLN Cc1nc2c(nc(Cl)nc2N[C@@H]2C(=O)N(O)C[C@@H]2C)[nH]1 ZINC001160174319 801915683 /nfs/dbraw/zinc/91/56/83/801915683.db2.gz BBRYRILVHNUUSM-NJGYIYPDSA-N 0 2 296.718 0.963 20 30 CCEDLN N#Cc1cc(Cl)cc(Nc2c(O)[nH]c(=O)[nH]c2=S)n1 ZINC001160848044 802030270 /nfs/dbraw/zinc/03/02/70/802030270.db2.gz GUBYDDFLOWJKAC-ZETCQYMHSA-N 0 2 295.711 0.554 20 30 CCEDLN N#Cc1cc2cccnc2nc1NCc1n[nH]c(=O)[nH]1 ZINC001162716930 802404930 /nfs/dbraw/zinc/40/49/30/802404930.db2.gz BAVQVCXUNSKLMD-UHFFFAOYSA-N 0 2 267.252 0.937 20 30 CCEDLN N#Cc1ccc(NCCNC(=O)C(F)(F)F)nn1 ZINC001164236549 802693082 /nfs/dbraw/zinc/69/30/82/802693082.db2.gz KMQPDKNXDMQDGL-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN C=CC[N@@H+](C)CCN(C)C(=O)Cc1[nH]c[nH+]c1C ZINC001268255520 812420904 /nfs/dbraw/zinc/42/09/04/812420904.db2.gz GJKLZVLYVBILGO-UHFFFAOYSA-N 0 2 250.346 0.837 20 30 CCEDLN Cn1ncc(C#N)c1NS(=O)(=O)C[C@H]1CCCO1 ZINC000093342354 814940292 /nfs/dbraw/zinc/94/02/92/814940292.db2.gz QGHNSLIWMXASIA-SECBINFHSA-N 0 2 270.314 0.212 20 30 CCEDLN CCOCCS(=O)(=O)Nc1c(C#N)cnn1C ZINC000093342299 814940529 /nfs/dbraw/zinc/94/05/29/814940529.db2.gz LRYZYGMKZCXOAF-UHFFFAOYSA-N 0 2 258.303 0.070 20 30 CCEDLN C=CC[N@H+]1C[C@H]2OCCN(C(=O)C[NH+](C)C(C)C)[C@H]2C1 ZINC001219052197 804187094 /nfs/dbraw/zinc/18/70/94/804187094.db2.gz KPDHNMHACRZLNQ-UONOGXRCSA-N 0 2 281.400 0.424 20 30 CCEDLN N#CCN1CC[C@@H](Oc2nc(Cl)cc(=O)[nH]2)C1 ZINC001225562189 805139755 /nfs/dbraw/zinc/13/97/55/805139755.db2.gz FRIOWMFLZIPZRB-SSDOTTSWSA-N 0 2 254.677 0.812 20 30 CCEDLN CC#CC[N@@H+]1CC[C@H](NC(=O)[C@H]2C[NH+](C)C[C@@H](C)O2)[C@H]1C ZINC001088658570 815052051 /nfs/dbraw/zinc/05/20/51/815052051.db2.gz JBBCOVULENRPNE-APIJFGDWSA-N 0 2 293.411 0.308 20 30 CCEDLN Cc1cc(=O)[nH]c(OC[C@H]2COC(=O)O2)c1C#N ZINC001226220807 805206617 /nfs/dbraw/zinc/20/66/17/805206617.db2.gz BSZJAJUHBOKOGQ-ZETCQYMHSA-N 0 2 250.210 0.882 20 30 CCEDLN C=CCC[C@@H](C)[NH+]1CC(O)(CNC(=O)[C@@H]2CCC[N@H+]2C)C1 ZINC001278848322 808328498 /nfs/dbraw/zinc/32/84/98/808328498.db2.gz FYLKHZMKKMLMRN-KGLIPLIRSA-N 0 2 295.427 0.598 20 30 CCEDLN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccnc(C#N)c1 ZINC001261023986 808898033 /nfs/dbraw/zinc/89/80/33/808898033.db2.gz XVETZUWMOYKANO-UHFFFAOYSA-N 0 2 277.309 0.516 20 30 CCEDLN CC[C@H]1CCCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262675468 809391555 /nfs/dbraw/zinc/39/15/55/809391555.db2.gz OIJLAQRTMNEHAN-VIFPVBQESA-N 0 2 262.313 0.714 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC[C@H](C3CC3)C2)c(C#N)c1=O ZINC001262688971 809395275 /nfs/dbraw/zinc/39/52/75/809395275.db2.gz KGOVNOINBZJQBW-VIFPVBQESA-N 0 2 260.297 0.182 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1ncccn1 ZINC001263382543 809515055 /nfs/dbraw/zinc/51/50/55/809515055.db2.gz ABBZZTSCUKDPRG-JTQLQIEISA-N 0 2 283.291 0.734 20 30 CCEDLN C=C(C)CC[N@H+]1CCO[C@@H](CNC(=O)c2cn[nH]n2)C1 ZINC001035429235 819514228 /nfs/dbraw/zinc/51/42/28/819514228.db2.gz FNZHDXHKYUHUTF-NSHDSACASA-N 0 2 279.344 0.202 20 30 CCEDLN N#CCN1C[C@H]2OCCN(C(=O)C(F)C(F)(F)F)[C@H]2C1 ZINC001083088815 821138830 /nfs/dbraw/zinc/13/88/30/821138830.db2.gz DLXHLRKJNSFXDN-YIZRAAEISA-N 0 2 295.236 0.322 20 30 CCEDLN N#CCN1C[C@H]2OCCN(C(=O)[C@H](F)C(F)(F)F)[C@H]2C1 ZINC001083088815 821138836 /nfs/dbraw/zinc/13/88/36/821138836.db2.gz DLXHLRKJNSFXDN-YIZRAAEISA-N 0 2 295.236 0.322 20 30 CCEDLN CC#CC[N@@H+]1CC[C@@H]2CN(C(=O)Cn3cncc3C)[C@@H]2C1 ZINC001084522863 821304031 /nfs/dbraw/zinc/30/40/31/821304031.db2.gz MFVCYQHUKFARMP-HUUCEWRRSA-N 0 2 286.379 0.748 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2cccnc2Cl)CCC1=O ZINC001184855724 844299195 /nfs/dbraw/zinc/29/91/95/844299195.db2.gz JAWIPJJSJDZDNL-QMMMGPOBSA-N 0 2 299.739 0.838 20 30 CCEDLN C=CCCc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)c(=O)[nH]1 ZINC001185362532 844402667 /nfs/dbraw/zinc/40/26/67/844402667.db2.gz GIKWYYBZEUUYJR-UHFFFAOYSA-N 0 2 289.295 0.660 20 30 CCEDLN C#CC[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1CCC[NH+]1C)C2 ZINC001095240793 842124008 /nfs/dbraw/zinc/12/40/08/842124008.db2.gz DSHHZLFEGOLSBX-RFGFWPKPSA-N 0 2 261.369 0.435 20 30 CCEDLN N#Cc1[nH]cnc1NC(=O)c1n[nH]nc1C(F)(F)F ZINC001187759309 844767669 /nfs/dbraw/zinc/76/76/69/844767669.db2.gz XMQCRMBZFKXCHY-UHFFFAOYSA-N 0 2 271.162 0.671 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ccc(Cl)nc2)c1=O ZINC001189566800 845171523 /nfs/dbraw/zinc/17/15/23/845171523.db2.gz FKDYFVPMOPWAFW-UHFFFAOYSA-N 0 2 262.656 0.505 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)C2CCC(=O)CC2)CCC1=O ZINC001194783695 846382727 /nfs/dbraw/zinc/38/27/27/846382727.db2.gz FQCFLGSIEKYRSR-SECBINFHSA-N 0 2 284.337 0.242 20 30 CCEDLN Cc1nc(C#N)cnc1NS(=O)(=O)Cc1ccccn1 ZINC001197789013 846963944 /nfs/dbraw/zinc/96/39/44/846963944.db2.gz LEZRSEFPPZMZTF-UHFFFAOYSA-N 0 2 289.320 0.994 20 30 CCEDLN C=C(C)CN1C[C@H](O)[C@@H](N(C)C(=O)[C@@H]2CCC[N@@H+]2C)C1 ZINC001047323942 851717839 /nfs/dbraw/zinc/71/78/39/851717839.db2.gz CBRRGDMFYMHAAI-IHRRRGAJSA-N 0 2 281.400 0.160 20 30 CCEDLN CCc1cnn2cc(NS(=O)(=O)[C@H](C)C#N)cnc12 ZINC001193110662 900033302 /nfs/dbraw/zinc/03/33/02/900033302.db2.gz AONFNYYFHZAEDW-MRVPVSSYSA-N 0 2 279.325 0.945 20 30 CCEDLN COc1cc(NC(=O)c2[nH]c(=O)c(C#N)cc2C)nn1C ZINC001412035766 901421152 /nfs/dbraw/zinc/42/11/52/901421152.db2.gz YDUKMEJWYYXMKR-UHFFFAOYSA-N 0 2 287.279 0.962 20 30 CCEDLN Cn1c(=O)[nH]c(Nc2ccc3c(c2)CC(=O)N3)c(C#N)c1=O ZINC001412869833 902318791 /nfs/dbraw/zinc/31/87/91/902318791.db2.gz NCOQMZDGKCVOFK-UHFFFAOYSA-N 0 2 297.274 0.183 20 30 CCEDLN C[C@H](CNC(=O)C#CC1CC1)NC(=O)C(F)C(F)(F)F ZINC001284234095 905213095 /nfs/dbraw/zinc/21/30/95/905213095.db2.gz QSEKNMYZCRAONQ-GMSGAONNSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@H](CNC(=O)C#CC1CC1)NC(=O)[C@@H](F)C(F)(F)F ZINC001284234095 905213104 /nfs/dbraw/zinc/21/31/04/905213104.db2.gz QSEKNMYZCRAONQ-GMSGAONNSA-N 0 2 294.248 0.921 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(N(C)C(=O)C(F)C(F)(F)F)C1 ZINC001379368050 906194537 /nfs/dbraw/zinc/19/45/37/906194537.db2.gz OCCWATFHIVWTTO-HTRCEHHLSA-N 0 2 295.236 0.716 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(N(C)C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001379368050 906194548 /nfs/dbraw/zinc/19/45/48/906194548.db2.gz OCCWATFHIVWTTO-HTRCEHHLSA-N 0 2 295.236 0.716 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2ccnc(Cl)c2)c(C#N)c1=O ZINC001307140653 908285163 /nfs/dbraw/zinc/28/51/63/908285163.db2.gz ROEGSIJTUJVOQA-UHFFFAOYSA-N 0 2 291.698 0.606 20 30 CCEDLN C[C@@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@@H]1C ZINC001348063530 924589810 /nfs/dbraw/zinc/58/98/10/924589810.db2.gz QUZPOCOLCAGLMI-BDAKNGLRSA-N 0 2 262.313 0.428 20 30 CCEDLN C#CCOCCC(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001348978476 924856403 /nfs/dbraw/zinc/85/64/03/924856403.db2.gz DPJQRHCWGJIVOB-VIFPVBQESA-N 0 2 298.236 0.159 20 30 CCEDLN C#CCOCCC(=O)NCCNC(=O)[C@H](F)C(F)(F)F ZINC001348978476 924856413 /nfs/dbraw/zinc/85/64/13/924856413.db2.gz DPJQRHCWGJIVOB-VIFPVBQESA-N 0 2 298.236 0.159 20 30 CCEDLN C#CCOCCC(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001348978467 924857339 /nfs/dbraw/zinc/85/73/39/924857339.db2.gz DPJQRHCWGJIVOB-SECBINFHSA-N 0 2 298.236 0.159 20 30 CCEDLN C#CCOCCC(=O)NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001348978467 924857346 /nfs/dbraw/zinc/85/73/46/924857346.db2.gz DPJQRHCWGJIVOB-SECBINFHSA-N 0 2 298.236 0.159 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H](CO)C2CCCCC2)c(C#N)c1=O ZINC001472707970 926129961 /nfs/dbraw/zinc/12/99/61/926129961.db2.gz IOPXSUMEWRYMHK-LLVKDONJSA-N 0 2 292.339 0.298 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 ZINC001358045310 926625311 /nfs/dbraw/zinc/62/53/11/926625311.db2.gz IYAUVAYPLRAOPM-LNFKQOIKSA-N 0 2 285.303 0.927 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)NCCn1cc[nH+]c1 ZINC001361916863 927445664 /nfs/dbraw/zinc/44/56/64/927445664.db2.gz HAAQJUXDFYRYGC-UHFFFAOYSA-N 0 2 271.280 0.594 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCc3c2cccc3F)c(C#N)c1=O ZINC001363145632 928917670 /nfs/dbraw/zinc/91/76/70/928917670.db2.gz WAQOCFQBEIPYFP-UHFFFAOYSA-N 0 2 286.266 0.779 20 30 CCEDLN Cc1cc(C#N)ccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000166108045 959301531 /nfs/dbraw/zinc/30/15/31/959301531.db2.gz GULUNBPVRIEPFA-ZDUSSCGKSA-N 0 2 287.319 0.642 20 30 CCEDLN Cc1cc(C#N)ccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000166108045 959301545 /nfs/dbraw/zinc/30/15/45/959301545.db2.gz GULUNBPVRIEPFA-ZDUSSCGKSA-N 0 2 287.319 0.642 20 30 CCEDLN C#CC[C@H]([NH2+]Cc1cc(C(=O)OCC)no1)C(=O)[O-] ZINC001588423020 983449848 /nfs/dbraw/zinc/44/98/48/983449848.db2.gz UMEXTPQVHWZJHQ-VIFPVBQESA-N 0 2 266.253 0.417 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccc(C(=O)[O-])cn1 ZINC001588479632 983521032 /nfs/dbraw/zinc/52/10/32/983521032.db2.gz WZYSDROHVAHIPO-SNVBAGLBSA-N 0 2 275.308 0.350 20 30 CCEDLN C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(C(=O)[O-])cn1 ZINC001588479632 983521035 /nfs/dbraw/zinc/52/10/35/983521035.db2.gz WZYSDROHVAHIPO-SNVBAGLBSA-N 0 2 275.308 0.350 20 30 CCEDLN C#Cc1cncc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC001588528759 983578219 /nfs/dbraw/zinc/57/82/19/983578219.db2.gz GTUXWKHTTVIUBM-GFCCVEGCSA-N 0 2 284.275 0.212 20 30 CCEDLN C#Cc1cncc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC001588528759 983578223 /nfs/dbraw/zinc/57/82/23/983578223.db2.gz GTUXWKHTTVIUBM-GFCCVEGCSA-N 0 2 284.275 0.212 20 30 CCEDLN C=C[C@@H](C(=O)OC)[NH+]1CCC2(C[C@@H]2C(=O)[O-])CC1 ZINC001588671728 983821942 /nfs/dbraw/zinc/82/19/42/983821942.db2.gz HJTNINNPOMQVTC-ZJUUUORDSA-N 0 2 253.298 0.901 20 30 CCEDLN C=C[C@H]([NH2+]Cc1cccc(N2CCOCC2)n1)C(=O)[O-] ZINC001588701684 983915561 /nfs/dbraw/zinc/91/55/61/983915561.db2.gz WLJFPUXPXUEJLX-LBPRGKRZSA-N 0 2 277.324 0.647 20 30 CCEDLN C=CC[C@H]([NH2+]Cc1nnnn1-c1ccccc1)C(=O)[O-] ZINC001588749632 984067149 /nfs/dbraw/zinc/06/71/49/984067149.db2.gz NSENHOLKQOALIB-NSHDSACASA-N 0 2 273.296 0.781 20 30 CCEDLN C/C(=C\C[NH+]1CCN(C(=O)CC#N)CC1)C(=O)[O-] ZINC001588961130 984734699 /nfs/dbraw/zinc/73/46/99/984734699.db2.gz ICELKGDPFYJNNQ-XCVCLJGOSA-N 0 2 251.286 0.075 20 30 CCEDLN CC(C)C[C@H](NC(=O)C[NH+]1CCC(C#N)CC1)C(=O)[O-] ZINC001591168275 991945531 /nfs/dbraw/zinc/94/55/31/991945531.db2.gz WONQMGROYRYZCS-LBPRGKRZSA-N 0 2 281.356 0.837 20 30 CCEDLN C=CCN(C(=O)Cc1n[nH]c(=NC)s1)[C@@H](C)COC ZINC000617582928 365686748 /nfs/dbraw/zinc/68/67/48/365686748.db2.gz YHNDOTCVQQQNRS-VIFPVBQESA-N 0 2 284.385 0.594 20 30 CCEDLN C=CCn1c(=[NH2+])[n-]nc1SC[C@@H](O)CC(=O)OCC ZINC000600520735 362001944 /nfs/dbraw/zinc/00/19/44/362001944.db2.gz GNYRRFUHBNXIPJ-QMMMGPOBSA-N 0 2 286.357 0.283 20 30 CCEDLN Cn1cc(C(=O)N=c2[nH][nH]cc2C#N)c(C(C)(C)C)n1 ZINC000601639378 362336250 /nfs/dbraw/zinc/33/62/50/362336250.db2.gz PEUJPGLMBNEOCM-UHFFFAOYSA-N 0 2 272.312 0.987 20 30 CCEDLN CCCN1CCC[C@@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000601678929 362352836 /nfs/dbraw/zinc/35/28/36/362352836.db2.gz HYSVVUXQGKEYQD-LLVKDONJSA-N 0 2 261.329 0.825 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)Cc2cnn(C)c2)c1C#N ZINC000601680636 362352973 /nfs/dbraw/zinc/35/29/73/362352973.db2.gz UUMPTHIASYIWOC-QMMMGPOBSA-N 0 2 272.312 0.563 20 30 CCEDLN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000358350672 232085889 /nfs/dbraw/zinc/08/58/89/232085889.db2.gz DBGOUKJDHVPKRC-QMMMGPOBSA-N 0 2 287.279 0.466 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c[nH]1 ZINC000339294279 215074248 /nfs/dbraw/zinc/07/42/48/215074248.db2.gz SAZJEWHPIMUERV-QMMMGPOBSA-N 0 2 286.295 0.730 20 30 CCEDLN Cc1nn(C)c(C)c1CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000026268698 348094019 /nfs/dbraw/zinc/09/40/19/348094019.db2.gz VEYQXMVSLXGZAA-UHFFFAOYSA-N 0 2 283.295 0.685 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000185906099 351464910 /nfs/dbraw/zinc/46/49/10/351464910.db2.gz PYEWJFRLMSMWAY-SECBINFHSA-N 0 2 266.253 0.967 20 30 CCEDLN Cc1[nH]ncc1CNC(=O)C(=O)Nc1sccc1C#N ZINC000339865815 215372459 /nfs/dbraw/zinc/37/24/59/215372459.db2.gz HIAONICAUCKNDM-UHFFFAOYSA-N 0 2 289.320 0.906 20 30 CCEDLN COCCS(=O)(=O)Nc1cc(C#N)ccc1OC ZINC000265654478 352654091 /nfs/dbraw/zinc/65/40/91/352654091.db2.gz VUVQTRHVNLUNBB-UHFFFAOYSA-N 0 2 270.310 0.955 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnc3[nH]c(=O)[nH]c3c2)c1C#N ZINC000558427839 291055395 /nfs/dbraw/zinc/05/53/95/291055395.db2.gz IMRNOYIHTDQKLN-UHFFFAOYSA-N 0 2 283.251 0.241 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2C[C@@H]2C(F)F)[nH]c1C#N ZINC000338368068 355333591 /nfs/dbraw/zinc/33/35/91/355333591.db2.gz UOSYTHHOKSYYKY-WHFBIAKZSA-N 0 2 251.196 0.993 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)c1C#N ZINC000569037030 358729160 /nfs/dbraw/zinc/72/91/60/358729160.db2.gz KAAIYTIXABPEHW-UHFFFAOYSA-N 0 2 296.290 0.856 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc(=O)[nH]c2C)c1C#N ZINC000588718170 359333572 /nfs/dbraw/zinc/33/35/72/359333572.db2.gz XLQZDGFOMHHXHK-UHFFFAOYSA-N 0 2 257.253 0.673 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc(C#N)n2)c1C#N ZINC000589493510 359388119 /nfs/dbraw/zinc/38/81/19/359388119.db2.gz IMQKHJZAJMBTHZ-UHFFFAOYSA-N 0 2 252.237 0.531 20 30 CCEDLN Cc1cc(C(=O)N2CC(C#N)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000590489748 359477542 /nfs/dbraw/zinc/47/75/42/359477542.db2.gz VLVCMRGPSHSPIK-UHFFFAOYSA-N 0 2 285.263 0.340 20 30 CCEDLN CNC(=O)c1ccc(=NC(=O)CC(C)(C)C#N)[nH]n1 ZINC000593334589 360067676 /nfs/dbraw/zinc/06/76/76/360067676.db2.gz GFRACLVZRVIPOB-UHFFFAOYSA-N 0 2 261.285 0.136 20 30 CCEDLN C[C@@]1(C#N)CCN(C(=O)C(=O)N=c2ccc(C3CC3)n[nH]2)C1 ZINC000595213961 360452100 /nfs/dbraw/zinc/45/21/00/360452100.db2.gz XWMDCBJIAOBXOM-HNNXBMFYSA-N 0 2 299.334 0.477 20 30 CCEDLN N#Cc1cnnc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000596227309 360844363 /nfs/dbraw/zinc/84/43/63/360844363.db2.gz VFPOGEZFYFIYGO-SECBINFHSA-N 0 2 271.284 0.556 20 30 CCEDLN COC(=O)C[C@H](C)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000289367277 197314876 /nfs/dbraw/zinc/31/48/76/197314876.db2.gz ZIUAZQDXGNFXLE-SSDOTTSWSA-N 0 2 275.268 0.681 20 30 CCEDLN COCCOc1cccc(C(=O)NC2=NC(=O)CN2)c1 ZINC000054100830 388929632 /nfs/dbraw/zinc/92/96/32/388929632.db2.gz NFOLTGBAFLHSQS-UHFFFAOYSA-N 0 2 277.280 0.502 20 30 CCEDLN N#C[C@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000343054000 389257297 /nfs/dbraw/zinc/25/72/97/389257297.db2.gz NOUOOQUELXRZDB-VIFPVBQESA-N 0 2 285.263 0.468 20 30 CCEDLN CC[C@@H](O)CCNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000160882077 389401614 /nfs/dbraw/zinc/40/16/14/389401614.db2.gz JASAUMVBLNZNCZ-SECBINFHSA-N 0 2 295.364 0.859 20 30 CCEDLN CC(C)OCCS(=O)(=O)Nc1ccn(CCC#N)n1 ZINC000176470258 389558407 /nfs/dbraw/zinc/55/84/07/389558407.db2.gz JXRYMBCHRHDPKP-UHFFFAOYSA-N 0 2 286.357 0.963 20 30 CCEDLN N#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000436964503 389988367 /nfs/dbraw/zinc/98/83/67/389988367.db2.gz IZPJNCNGKGUUJC-UHFFFAOYSA-N 0 2 260.209 0.790 20 30 CCEDLN C=CC[C@@H](CC)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000440246520 390034193 /nfs/dbraw/zinc/03/41/93/390034193.db2.gz WQCIFAGUAGKHSY-SNVBAGLBSA-N 0 2 293.371 0.864 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)c2ccc(C#N)cn2)[nH]1 ZINC000542241444 390257853 /nfs/dbraw/zinc/25/78/53/390257853.db2.gz AHTFHCYSNMQQGD-UHFFFAOYSA-N 0 2 270.296 0.974 20 30 CCEDLN CC(C)C[C@H](C)N(C)C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000566560708 390628909 /nfs/dbraw/zinc/62/89/09/390628909.db2.gz CISFAZSUIARLKI-JTQLQIEISA-N 0 2 292.339 0.301 20 30 CCEDLN C[C@H](Oc1ccccc1C#N)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000358941194 144187809 /nfs/dbraw/zinc/18/78/09/144187809.db2.gz XSSIEHMFJQUHOA-QMMMGPOBSA-N 0 2 287.279 0.466 20 30 CCEDLN CC(C)c1cc(C(=O)NCc2n[nH]c(=O)[nH]2)nn1C ZINC000331117608 264129328 /nfs/dbraw/zinc/12/93/28/264129328.db2.gz WCIGAQFMZNBNRR-UHFFFAOYSA-N 0 2 264.289 0.872 20 30 CCEDLN C=CC[C@H](C)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000116853774 267184368 /nfs/dbraw/zinc/18/43/68/267184368.db2.gz WJRCSFXMSWWZFP-ZETCQYMHSA-N 0 2 274.280 0.306 20 30 CCEDLN C[C@@H]1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CCO1 ZINC000345274739 297339859 /nfs/dbraw/zinc/33/98/59/297339859.db2.gz VPKMWJSZHBESPA-HTQZYQBOSA-N 0 2 259.269 0.907 20 30 CCEDLN Cn1ncc2c1C[C@@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)CC2 ZINC000431312770 303058214 /nfs/dbraw/zinc/05/82/14/303058214.db2.gz LTCKNEGSAUJPTR-QMMMGPOBSA-N 0 2 295.306 0.630 20 30 CCEDLN Cn1nccc1S(=O)(=O)Nc1cc(CC#N)ccn1 ZINC000531653016 328021888 /nfs/dbraw/zinc/02/18/88/328021888.db2.gz QCOTYASIVSCTAX-UHFFFAOYSA-N 0 2 277.309 0.682 20 30 CCEDLN COCCS(=O)(=O)Nc1cc(C)n(CCC#N)n1 ZINC000330595190 328464867 /nfs/dbraw/zinc/46/48/67/328464867.db2.gz UFLLCYGOKFJICL-UHFFFAOYSA-N 0 2 272.330 0.493 20 30 CCEDLN C=CCn1cc(CN=c2ccc(C(=O)OC)n[nH]2)nn1 ZINC000425264249 329652635 /nfs/dbraw/zinc/65/26/35/329652635.db2.gz OBIDAZIRTLXNFB-UHFFFAOYSA-N 0 2 274.284 0.075 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2CCC(C)(C)C2)CC1 ZINC000490852035 332120509 /nfs/dbraw/zinc/12/05/09/332120509.db2.gz KIEVURNCDBPMAA-UHFFFAOYSA-N 0 2 263.385 0.496 20 30 CCEDLN C#CCN(C1CC1)S(=O)(=O)NCC(F)(F)F ZINC000491691638 332288417 /nfs/dbraw/zinc/28/84/17/332288417.db2.gz GUQUISSAYKUEQJ-UHFFFAOYSA-N 0 2 256.249 0.481 20 30 CCEDLN CN=c1[nH]nc(CC(=O)Nc2cc(CC#N)ccn2)s1 ZINC000545416359 333981478 /nfs/dbraw/zinc/98/14/78/333981478.db2.gz MCBNLWJGYRQASL-UHFFFAOYSA-N 0 2 288.336 0.644 20 30 CCEDLN CC(C)(C)n1cc(C(=O)NCc2n[nH]c(=O)[nH]2)nn1 ZINC000330041441 526910536 /nfs/dbraw/zinc/91/05/36/526910536.db2.gz GEXCNWRJVRDKRB-UHFFFAOYSA-N 0 2 265.277 0.362 20 30 CCEDLN N#Cc1cccc(CNC(=O)C[N@H+]2CCC[C@H]2C(=O)[O-])c1 ZINC000739134001 581183226 /nfs/dbraw/zinc/18/32/26/581183226.db2.gz SJNPPDZDAISRCY-ZDUSSCGKSA-N 0 2 287.319 0.723 20 30 CCEDLN N#Cc1cccc(CNC(=O)C[N@@H+]2CCC[C@H]2C(=O)[O-])c1 ZINC000739134001 581183228 /nfs/dbraw/zinc/18/32/28/581183228.db2.gz SJNPPDZDAISRCY-ZDUSSCGKSA-N 0 2 287.319 0.723 20 30 CCEDLN C=CCNC(=O)C[NH+]1C[C@@H](C)N(C(=O)[O-])[C@H](C)C1 ZINC000738495914 581362507 /nfs/dbraw/zinc/36/25/07/581362507.db2.gz QDZTXVBOGZFXHE-NXEZZACHSA-N 0 2 255.318 0.361 20 30 CCEDLN COc1cc(C)nc(N=NC2C(=O)OC[C@H]2C)n1 ZINC000794914994 581390604 /nfs/dbraw/zinc/39/06/04/581390604.db2.gz ORFZRQFNOLOYSF-ZCFIWIBFSA-N 0 2 250.258 0.754 20 30 CCEDLN COc1cc(C)[nH]c(=NN=C2C(=O)OC[C@H]2C)n1 ZINC000794914994 581390607 /nfs/dbraw/zinc/39/06/07/581390607.db2.gz ORFZRQFNOLOYSF-ZCFIWIBFSA-N 0 2 250.258 0.754 20 30 CCEDLN C#CCOCCNC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000753230699 581532853 /nfs/dbraw/zinc/53/28/53/581532853.db2.gz JJTANBOMSVZODW-UHFFFAOYSA-N 0 2 264.237 0.680 20 30 CCEDLN CCNC(=O)CCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000729522393 581601855 /nfs/dbraw/zinc/60/18/55/581601855.db2.gz OMODYDDOWDCRPM-UHFFFAOYSA-N 0 2 274.284 0.398 20 30 CCEDLN Cn1ncc2c1[nH]c(NN=C[C@@H]1CCOC1)nc2=O ZINC000769817437 581708572 /nfs/dbraw/zinc/70/85/72/581708572.db2.gz AMPFOEGOSLXJMA-ZETCQYMHSA-N 0 2 262.273 0.503 20 30 CCEDLN Cn1ncc2c1nc(N=NC[C@@H]1CCOC1)[nH]c2=O ZINC000769817437 581708574 /nfs/dbraw/zinc/70/85/74/581708574.db2.gz AMPFOEGOSLXJMA-ZETCQYMHSA-N 0 2 262.273 0.503 20 30 CCEDLN C=CCSCCNC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730532494 581718327 /nfs/dbraw/zinc/71/83/27/581718327.db2.gz HNXINISVULALOA-UHFFFAOYSA-N 0 2 293.352 0.107 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000736348549 581746847 /nfs/dbraw/zinc/74/68/47/581746847.db2.gz ALBIZFVFEWXXMX-GXFFZTMASA-N 0 2 267.329 0.590 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000736348549 581746849 /nfs/dbraw/zinc/74/68/49/581746849.db2.gz ALBIZFVFEWXXMX-GXFFZTMASA-N 0 2 267.329 0.590 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COC[C@@H]1CCCO1 ZINC000770865285 581775401 /nfs/dbraw/zinc/77/54/01/581775401.db2.gz FAACIKLXORFUHS-WDEREUQCSA-N 0 2 291.307 0.507 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCn1cccn1 ZINC000770871173 581775631 /nfs/dbraw/zinc/77/56/31/581775631.db2.gz IIKFGJNNUIPHDH-SNVBAGLBSA-N 0 2 271.280 0.598 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742548892 581784833 /nfs/dbraw/zinc/78/48/33/581784833.db2.gz QZBPEHWNNMXRHK-HTQZYQBOSA-N 0 2 268.342 0.551 20 30 CCEDLN CC(=NN[C@@H](C)CO)c1ccc(O)c([N+](=O)[O-])c1 ZINC000749622220 582016007 /nfs/dbraw/zinc/01/60/07/582016007.db2.gz ROMNDPOEGSCIOB-ZETCQYMHSA-N 0 2 253.258 0.995 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738605980 582065679 /nfs/dbraw/zinc/06/56/79/582065679.db2.gz ZBYNIVRLTDSXFV-QWRGUYRKSA-N 0 2 282.344 0.431 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738605980 582065681 /nfs/dbraw/zinc/06/56/81/582065681.db2.gz ZBYNIVRLTDSXFV-QWRGUYRKSA-N 0 2 282.344 0.431 20 30 CCEDLN CN1C(=O)CN(N=Cc2ccc([N+](=O)[O-])c(O)c2)C1=O ZINC000768381077 582106169 /nfs/dbraw/zinc/10/61/69/582106169.db2.gz VBSOJQPHIOPMHO-UHFFFAOYSA-N 0 2 278.224 0.528 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCCCn1cc[nH+]c1 ZINC000819834251 597628182 /nfs/dbraw/zinc/62/81/82/597628182.db2.gz MFGQPLBNWVQZIQ-LBPRGKRZSA-N 0 2 264.285 0.394 20 30 CCEDLN C[N@@H+](Cc1ccc(C#N)cc1)CN1C[C@@H](C(=O)[O-])CC1=O ZINC000833696545 605169809 /nfs/dbraw/zinc/16/98/09/605169809.db2.gz NHOBWSLDBBMSKE-ZDUSSCGKSA-N 0 2 287.319 0.881 20 30 CCEDLN C[N@H+](Cc1ccc(C#N)cc1)CN1C[C@@H](C(=O)[O-])CC1=O ZINC000833696545 605169816 /nfs/dbraw/zinc/16/98/16/605169816.db2.gz NHOBWSLDBBMSKE-ZDUSSCGKSA-N 0 2 287.319 0.881 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@H](O)c1ccccc1 ZINC000833968768 605673154 /nfs/dbraw/zinc/67/31/54/605673154.db2.gz XUXFFJMYVWYUMJ-UPJWGTAASA-N 0 2 275.308 0.812 20 30 CCEDLN C=C[C@@H](C(=O)OC)n1cc(CNC(=O)C(F)(F)F)nn1 ZINC000881320142 613441765 /nfs/dbraw/zinc/44/17/65/613441765.db2.gz FXKGHCYNKLPUPQ-ZETCQYMHSA-N 0 2 292.217 0.357 20 30 CCEDLN C=CCC[C@@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC000909714659 613584466 /nfs/dbraw/zinc/58/44/66/613584466.db2.gz ZDPWTMTXXAJGCY-LLVKDONJSA-N 0 2 265.313 0.888 20 30 CCEDLN C=CCN(C(=O)C[C@H]1SC(=N)NC1=O)[C@@H](C)COC ZINC000855371434 613605456 /nfs/dbraw/zinc/60/54/56/613605456.db2.gz BHLOSQZNNYTHAO-DTWKUNHWSA-N 0 2 285.369 0.592 20 30 CCEDLN C=CC[N@@H+](CC(=O)NCC(=O)[O-])Cc1cccc(C#N)c1 ZINC000819713596 613641866 /nfs/dbraw/zinc/64/18/66/613641866.db2.gz VMZNGUURCRNLMB-UHFFFAOYSA-N 0 2 287.319 0.747 20 30 CCEDLN C=CC[N@H+](CC(=O)NCC(=O)[O-])Cc1cccc(C#N)c1 ZINC000819713596 613641867 /nfs/dbraw/zinc/64/18/67/613641867.db2.gz VMZNGUURCRNLMB-UHFFFAOYSA-N 0 2 287.319 0.747 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000817771979 614285978 /nfs/dbraw/zinc/28/59/78/614285978.db2.gz APWXAXYEWORKNN-SKDRFNHKSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)[C@H](C)C(=O)[O-] ZINC000817771979 614285980 /nfs/dbraw/zinc/28/59/80/614285980.db2.gz APWXAXYEWORKNN-SKDRFNHKSA-N 0 2 255.318 0.446 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000829643302 615061535 /nfs/dbraw/zinc/06/15/35/615061535.db2.gz ZWZBUGUNDJKJSN-JTQLQIEISA-N 0 2 267.329 0.544 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000829643302 615061536 /nfs/dbraw/zinc/06/15/36/615061536.db2.gz ZWZBUGUNDJKJSN-JTQLQIEISA-N 0 2 267.329 0.544 20 30 CCEDLN CC[C@@H](C#N)NS(=O)(=O)N=[S@](C)(=O)CC ZINC000906060645 615366247 /nfs/dbraw/zinc/36/62/47/615366247.db2.gz KHTNRHWSBFLFBF-JKYUHCHBSA-N 0 2 253.349 0.241 20 30 CCEDLN COCC#CC[N@@H+]1CC[C@](C)([N-]C(=O)C(F)(F)F)C1 ZINC000879762830 616528401 /nfs/dbraw/zinc/52/84/01/616528401.db2.gz GESKECRFFQTHFS-NSHDSACASA-N 0 2 278.274 0.779 20 30 CCEDLN COCC#CC[N@H+]1CC[C@](C)([N-]C(=O)C(F)(F)F)C1 ZINC000879762830 616528403 /nfs/dbraw/zinc/52/84/03/616528403.db2.gz GESKECRFFQTHFS-NSHDSACASA-N 0 2 278.274 0.779 20 30 CCEDLN C[C@@H]1CO[C@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1 ZINC000892863827 623857106 /nfs/dbraw/zinc/85/71/06/623857106.db2.gz OEAGKSLUVQSTPK-GUBZILKMSA-N 0 2 261.281 0.737 20 30 CCEDLN C[C@]1(C(=O)NOc2cccc(C#N)c2)CCNC(=O)C1 ZINC000899784759 633896025 /nfs/dbraw/zinc/89/60/25/633896025.db2.gz APWLMFFWBNFTIM-AWEZNQCLSA-N 0 2 273.292 0.885 20 30 CCEDLN C=C(CO)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 ZINC000803408858 640732927 /nfs/dbraw/zinc/73/29/27/640732927.db2.gz OFRDZICTOJHITG-UHFFFAOYSA-N 0 2 260.253 0.664 20 30 CCEDLN N#Cc1cccc(ONC(=O)[C@H]2CCCS(=O)(=O)C2)c1 ZINC000870689811 646017404 /nfs/dbraw/zinc/01/74/04/646017404.db2.gz BUBBJXVLGDZMLY-NSHDSACASA-N 0 2 294.332 0.793 20 30 CCEDLN N#C[C@@H]1CCCN(Cc2cc(=O)n3[nH]ccc3n2)C1 ZINC000932153180 649054205 /nfs/dbraw/zinc/05/42/05/649054205.db2.gz XFKJHJWZKGBBPP-JTQLQIEISA-N 0 2 257.297 0.758 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCCSC2)c(C#N)c1=O ZINC001120822631 798943661 /nfs/dbraw/zinc/94/36/61/798943661.db2.gz ZKFKESSFUVZELD-SSDOTTSWSA-N 0 2 266.326 0.253 20 30 CCEDLN C[C@@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)c1cnn(C)c1 ZINC001122631926 799277725 /nfs/dbraw/zinc/27/77/25/799277725.db2.gz LAFJUADYSSVYBC-KOLCDFICSA-N 0 2 285.307 0.849 20 30 CCEDLN Cn1cc([C@@H]2C[C@H]2C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cn1 ZINC001122728397 799290935 /nfs/dbraw/zinc/29/09/35/799290935.db2.gz RCXIUNNTINYYBN-QJPTWQEYSA-N 0 2 297.318 0.849 20 30 CCEDLN CN(CC#N)C[C@H](O)CN(C)C(=O)C(F)C(F)(F)F ZINC001278859742 808348549 /nfs/dbraw/zinc/34/85/49/808348549.db2.gz HFJUVSLVDOJHDS-YUMQZZPRSA-N 0 2 285.241 0.161 20 30 CCEDLN CN(CC#N)C[C@H](O)CN(C)C(=O)[C@H](F)C(F)(F)F ZINC001278859742 808348555 /nfs/dbraw/zinc/34/85/55/808348555.db2.gz HFJUVSLVDOJHDS-YUMQZZPRSA-N 0 2 285.241 0.161 20 30 CCEDLN N#Cc1cnnc(NCCNC(=O)C(F)(F)F)c1 ZINC001164244081 802696113 /nfs/dbraw/zinc/69/61/13/802696113.db2.gz SZTNUFHDOTWCTQ-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cc(Cl)ccn2)c1=O ZINC001166385006 802902744 /nfs/dbraw/zinc/90/27/44/802902744.db2.gz WROBJRORMWQZCF-UHFFFAOYSA-N 0 2 262.656 0.505 20 30 CCEDLN N#CCN1CC[C@H](Oc2nc(Cl)cc(=O)[nH]2)C1 ZINC001225562192 805140661 /nfs/dbraw/zinc/14/06/61/805140661.db2.gz FRIOWMFLZIPZRB-ZETCQYMHSA-N 0 2 254.677 0.812 20 30 CCEDLN CC[C@@H](C#CC(=O)OC)Oc1nc(C)[nH]c(=O)c1F ZINC001226422840 805227473 /nfs/dbraw/zinc/22/74/73/805227473.db2.gz ACAGVTCVPVYOHK-QMMMGPOBSA-N 0 2 268.244 0.964 20 30 CCEDLN C=CCS(=O)(=O)Nc1nnccc1C(=O)OC ZINC001259923563 808805145 /nfs/dbraw/zinc/80/51/45/808805145.db2.gz QIFISRBTWAKYOF-UHFFFAOYSA-N 0 2 257.271 0.191 20 30 CCEDLN C=CC[C@H](NC(=O)C[C@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001261514894 809005704 /nfs/dbraw/zinc/00/57/04/809005704.db2.gz QSIWGICVRXYQMM-UWVGGRQHSA-N 0 2 251.286 0.980 20 30 CCEDLN C[NH+](C)CC#CCNC(=O)c1cc(C[NH+](C)C)on1 ZINC001262185532 809231256 /nfs/dbraw/zinc/23/12/56/809231256.db2.gz RVTAXWUXRBUPRD-UHFFFAOYSA-N 0 2 264.329 0.031 20 30 CCEDLN CCC1(CNc2[nH]c(=O)n(C)c(=O)c2C#N)CCC1 ZINC001262686252 809395306 /nfs/dbraw/zinc/39/53/06/809395306.db2.gz DHKASOXWGZEOTQ-UHFFFAOYSA-N 0 2 262.313 0.937 20 30 CCEDLN CC(C)C#CC(=O)N[C@H]1CCCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267624444 811582983 /nfs/dbraw/zinc/58/29/83/811582983.db2.gz DNIXZWBQWKJFRP-NSHDSACASA-N 0 2 291.355 0.250 20 30 CCEDLN C=CC[N@@H+]1CCO[C@@H](CNC(=O)[C@H](C(C)C)[NH+](C)C)C1 ZINC001268027145 812006479 /nfs/dbraw/zinc/00/64/79/812006479.db2.gz ZNLCAFOBTZTQRJ-KBPBESRZSA-N 0 2 283.416 0.576 20 30 CCEDLN C#CCC[N@@H+]1CCC[C@H](NC(=O)CCn2cc[nH+]c2)C1 ZINC001268216234 812368575 /nfs/dbraw/zinc/36/85/75/812368575.db2.gz CMIZIIRQDFHJPY-AWEZNQCLSA-N 0 2 274.368 0.877 20 30 CCEDLN C[C@@H]1C[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)CS1 ZINC001120857106 816244442 /nfs/dbraw/zinc/24/44/42/816244442.db2.gz QSHCTOLDAYIYHK-RQJHMYQMSA-N 0 2 266.326 0.251 20 30 CCEDLN C=C1CCC(C(=O)NC2CN(Cc3n[nH]c(=O)[nH]3)C2)CC1 ZINC001030900640 816408707 /nfs/dbraw/zinc/40/87/07/816408707.db2.gz VKJZFYVRXMVOQT-UHFFFAOYSA-N 0 2 291.355 0.557 20 30 CCEDLN COCC#CC[NH2+]CCNC(=O)c1cc2c[nH+]ccc2[nH]1 ZINC001130266397 837746355 /nfs/dbraw/zinc/74/63/55/837746355.db2.gz WTZAUJIOHFVYEW-UHFFFAOYSA-N 0 2 286.335 0.532 20 30 CCEDLN C[C@@H](Cc1cccc(C#N)c1)[NH2+]CS(=O)(=O)[O-] ZINC001171183265 840051605 /nfs/dbraw/zinc/05/16/05/840051605.db2.gz CBADCVZSSOCJBR-VIFPVBQESA-N 0 2 254.311 0.924 20 30 CCEDLN Cc1ncc(CO)c(C(=O)Nc2c[nH]nc2C#N)c1O ZINC001147834331 840694533 /nfs/dbraw/zinc/69/45/33/840694533.db2.gz PCMDUGHIPTVAQN-UHFFFAOYSA-N 0 2 273.252 0.435 20 30 CCEDLN C#CCC[N@@H+](C)[C@@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001189664333 845190815 /nfs/dbraw/zinc/19/08/15/845190815.db2.gz NLKKPZSFEUWCRQ-LLVKDONJSA-N 0 2 276.340 0.593 20 30 CCEDLN C#CCC[N@H+](C)[C@@H]1CCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001189664333 845190817 /nfs/dbraw/zinc/19/08/17/845190817.db2.gz NLKKPZSFEUWCRQ-LLVKDONJSA-N 0 2 276.340 0.593 20 30 CCEDLN COc1cc(OC)c(NS(=O)(=O)CC#N)cn1 ZINC001192950651 845933097 /nfs/dbraw/zinc/93/30/97/845933097.db2.gz ARYFQZNKGLWGOS-UHFFFAOYSA-N 0 2 257.271 0.364 20 30 CCEDLN N#Cc1cccc(C(=O)Nc2c(N)[nH]c(=O)[nH]c2=O)c1O ZINC001193635707 846131706 /nfs/dbraw/zinc/13/17/06/846131706.db2.gz YXDYSUKJSKYHKR-UHFFFAOYSA-N 0 2 287.235 0.300 20 30 CCEDLN C#CC[N@H+]1C[C@@H]2CCC[C@]2(NC(=O)c2nc[nH]n2)C1 ZINC001099084785 854912328 /nfs/dbraw/zinc/91/23/28/854912328.db2.gz BEQSWQMXKTWREM-GWCFXTLKSA-N 0 2 259.313 0.022 20 30 CCEDLN C=CC[C@@H](NC(=O)NCC(C)(C)[NH+]1CCOCC1)C(=O)[O-] ZINC001119576534 856748833 /nfs/dbraw/zinc/74/88/33/856748833.db2.gz BFCAQSRHPAOMOA-LLVKDONJSA-N 0 2 299.371 0.426 20 30 CCEDLN N#CCN1CCC[C@@H]1CNC(=O)C(F)C(F)(F)F ZINC001481040897 892107191 /nfs/dbraw/zinc/10/71/91/892107191.db2.gz ZGTFALCGQJZZGY-HTQZYQBOSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN1CCC[C@@H]1CNC(=O)[C@@H](F)C(F)(F)F ZINC001481040897 892107201 /nfs/dbraw/zinc/10/72/01/892107201.db2.gz ZGTFALCGQJZZGY-HTQZYQBOSA-N 0 2 267.226 0.991 20 30 CCEDLN C=CCn1cc(C[NH2+]Cc2cn(C)nc2C(=O)[O-])nn1 ZINC001353898929 892517728 /nfs/dbraw/zinc/51/77/28/892517728.db2.gz BNBCQLBHUHMSLZ-UHFFFAOYSA-N 0 2 276.300 0.186 20 30 CCEDLN COCC#CCN1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001481561270 892833889 /nfs/dbraw/zinc/83/38/89/892833889.db2.gz LJFABPVUVCUJEI-SECBINFHSA-N 0 2 282.237 0.337 20 30 CCEDLN COCC#CCN1CC(NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001481561270 892833905 /nfs/dbraw/zinc/83/39/05/892833905.db2.gz LJFABPVUVCUJEI-SECBINFHSA-N 0 2 282.237 0.337 20 30 CCEDLN C#CCCN1C[C@@H](O)[C@H](NC(=O)[C@H]2CCCC[N@H+]2CC)C1 ZINC001078229699 898305284 /nfs/dbraw/zinc/30/52/84/898305284.db2.gz UQKOBBWDUJJKOR-RBSFLKMASA-N 0 2 293.411 0.045 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)N(C)c1cnn(C)c1 ZINC001411809660 901267309 /nfs/dbraw/zinc/26/73/09/901267309.db2.gz RODCQOAPULMPRR-UHFFFAOYSA-N 0 2 271.280 0.977 20 30 CCEDLN C[C@@H]1CC(C)(C)CN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337188933 921212682 /nfs/dbraw/zinc/21/26/82/921212682.db2.gz AYGYLDUJNZPTLT-MRVPVSSYSA-N 0 2 262.313 0.570 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCNc2ccccc2)c(C#N)c1=O ZINC001306954147 908279760 /nfs/dbraw/zinc/27/97/60/908279760.db2.gz XIHKXMBQOFPHCN-UHFFFAOYSA-N 0 2 299.334 0.859 20 30 CCEDLN CCN(CC#N)CCNC(=O)C(F)C(F)(F)F ZINC001317478434 909249440 /nfs/dbraw/zinc/24/94/40/909249440.db2.gz KMONIXBZJIFCTH-ZETCQYMHSA-N 0 2 255.215 0.848 20 30 CCEDLN CCN(CC#N)CCNC(=O)[C@H](F)C(F)(F)F ZINC001317478434 909249452 /nfs/dbraw/zinc/24/94/52/909249452.db2.gz KMONIXBZJIFCTH-ZETCQYMHSA-N 0 2 255.215 0.848 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC001339523084 921748916 /nfs/dbraw/zinc/74/89/16/921748916.db2.gz GSJUCVFHEGZWTH-GXSJLCMTSA-N 0 2 263.297 0.591 20 30 CCEDLN N#CC1(CC(=O)NCCCc2n[nH]c(=O)[nH]2)CCOCC1 ZINC001331121062 917103531 /nfs/dbraw/zinc/10/35/31/917103531.db2.gz PRDQQKBMACBELB-UHFFFAOYSA-N 0 2 293.327 0.270 20 30 CCEDLN C=CCCC[C@H]([NH3+])C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC001340838260 922233021 /nfs/dbraw/zinc/23/30/21/922233021.db2.gz HYBNHRPEKQTDAE-STQMWFEESA-N 0 2 269.389 0.507 20 30 CCEDLN C[C@@H](C#N)CNC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001362189448 927709068 /nfs/dbraw/zinc/70/90/68/927709068.db2.gz NGIASCFIPLSNKY-QMMMGPOBSA-N 0 2 287.279 0.156 20 30 CCEDLN CC(C)[C@@H](O)C1(CNc2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001363152054 928923842 /nfs/dbraw/zinc/92/38/42/928923842.db2.gz ZVXSMKTXOILHSW-SNVBAGLBSA-N 0 2 292.339 0.154 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCc3c(O)cccc3C2)c(C#N)c1=O ZINC001363162295 928934284 /nfs/dbraw/zinc/93/42/84/928934284.db2.gz BKLNCGNXIJZVEC-UHFFFAOYSA-N 0 2 298.302 0.214 20 30 CCEDLN N#CC[C@@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(F)(F)F ZINC001363565489 929342680 /nfs/dbraw/zinc/34/26/80/929342680.db2.gz AFBMJGFUSDOLFM-RFZPGFLSSA-N 0 2 294.258 0.504 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H](O)COc1cccc(C)c1 ZINC001602695789 971312468 /nfs/dbraw/zinc/31/24/68/971312468.db2.gz SPPFEWSOGAMNDF-CYBMUJFWSA-N 0 2 277.320 0.755 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H](O)COc1cccc(C)c1 ZINC001602695789 971312476 /nfs/dbraw/zinc/31/24/76/971312476.db2.gz SPPFEWSOGAMNDF-CYBMUJFWSA-N 0 2 277.320 0.755 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])C[C@@H](O)COc1ccccc1 ZINC001602695948 971314064 /nfs/dbraw/zinc/31/40/64/971314064.db2.gz YOEDMRKETONNBD-GFCCVEGCSA-N 0 2 263.293 0.446 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])C[C@@H](O)COc1ccccc1 ZINC001602695948 971314070 /nfs/dbraw/zinc/31/40/70/971314070.db2.gz YOEDMRKETONNBD-GFCCVEGCSA-N 0 2 263.293 0.446 20 30 CCEDLN C#CC[N@@H+](CCOCC(F)(F)C(F)F)CC(=O)[O-] ZINC001602700725 971320091 /nfs/dbraw/zinc/32/00/91/971320091.db2.gz FZXXRAHEDCVHGZ-UHFFFAOYSA-N 0 2 271.210 0.923 20 30 CCEDLN C#CC[N@H+](CCOCC(F)(F)C(F)F)CC(=O)[O-] ZINC001602700725 971320096 /nfs/dbraw/zinc/32/00/96/971320096.db2.gz FZXXRAHEDCVHGZ-UHFFFAOYSA-N 0 2 271.210 0.923 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000383150729 951239911 /nfs/dbraw/zinc/23/99/11/951239911.db2.gz LXJLDKCHOIFHTI-LLVKDONJSA-N 0 2 292.339 0.580 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000383150729 951239917 /nfs/dbraw/zinc/23/99/17/951239917.db2.gz LXJLDKCHOIFHTI-LLVKDONJSA-N 0 2 292.339 0.580 20 30 CCEDLN C#CCN(CC(=O)[O-])C(=O)c1cc(-n2cc[nH+]c2)ccc1O ZINC001588417292 958168937 /nfs/dbraw/zinc/16/89/37/958168937.db2.gz GSUIEORXAAOWIZ-UHFFFAOYSA-N 0 2 299.286 0.738 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1ccc2oc(=O)oc2c1 ZINC001588423871 958209955 /nfs/dbraw/zinc/20/99/55/958209955.db2.gz GVXOUCCPWIDINJ-UHFFFAOYSA-N 0 2 261.233 0.906 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1ccc2oc(=O)oc2c1 ZINC001588423871 958209971 /nfs/dbraw/zinc/20/99/71/958209971.db2.gz GVXOUCCPWIDINJ-UHFFFAOYSA-N 0 2 261.233 0.906 20 30 CCEDLN N#Cc1cccc([C@H](O)C[N@@H+]2CCO[C@H](C(=O)[O-])C2)c1 ZINC001574489588 961704853 /nfs/dbraw/zinc/70/48/53/961704853.db2.gz KPYIYTLGYZKRGM-OLZOCXBDSA-N 0 2 276.292 0.377 20 30 CCEDLN N#Cc1cccc([C@H](O)C[N@H+]2CCO[C@H](C(=O)[O-])C2)c1 ZINC001574489588 961704868 /nfs/dbraw/zinc/70/48/68/961704868.db2.gz KPYIYTLGYZKRGM-OLZOCXBDSA-N 0 2 276.292 0.377 20 30 CCEDLN CC[C@@H](C)[C@@H](NC(=O)C[NH+]1CCC(C#N)CC1)C(=O)[O-] ZINC001594892233 982294179 /nfs/dbraw/zinc/29/41/79/982294179.db2.gz PGLWVSDGDPFXNH-ZWNOBZJWSA-N 0 2 281.356 0.837 20 30 CCEDLN C#CCOCC[N@@H+](C)CC(=O)Nc1ccsc1C(=O)[O-] ZINC001588489655 983528698 /nfs/dbraw/zinc/52/86/98/983528698.db2.gz IPHKQRFRDFQVBA-UHFFFAOYSA-N 0 2 296.348 0.966 20 30 CCEDLN C#CCOCC[N@H+](C)CC(=O)Nc1ccsc1C(=O)[O-] ZINC001588489655 983528702 /nfs/dbraw/zinc/52/87/02/983528702.db2.gz IPHKQRFRDFQVBA-UHFFFAOYSA-N 0 2 296.348 0.966 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001588537784 983602136 /nfs/dbraw/zinc/60/21/36/983602136.db2.gz YDSHIAOREWOIBQ-NXEZZACHSA-N 0 2 251.286 0.980 20 30 CCEDLN C=CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1cccc(OC)c1 ZINC001588844134 984355904 /nfs/dbraw/zinc/35/59/04/984355904.db2.gz CSVBWIBZUBZUPN-ZDUSSCGKSA-N 0 2 278.308 0.713 20 30 CCEDLN C[C@]([NH2+]CC(=O)NCC#N)(C(=O)[O-])c1ccc(F)cc1 ZINC001593230750 994365764 /nfs/dbraw/zinc/36/57/64/994365764.db2.gz LEKIFGXPUZUPPZ-CYBMUJFWSA-N 0 2 279.271 0.355 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)Cc2cnn(C)c2)c1C#N ZINC000601680635 362352580 /nfs/dbraw/zinc/35/25/80/362352580.db2.gz UUMPTHIASYIWOC-MRVPVSSYSA-N 0 2 272.312 0.563 20 30 CCEDLN CC(C)[C@H](NCC(F)(F)F)C(=O)N=c1[nH][nH]cc1C#N ZINC000601636759 362334202 /nfs/dbraw/zinc/33/42/02/362334202.db2.gz OHPUBZZVKHFDMX-QMMMGPOBSA-N 0 2 289.261 0.818 20 30 CCEDLN COc1cc(CC(=O)NC2=NC(=O)CN2)ccc1C ZINC000056214248 348589316 /nfs/dbraw/zinc/58/93/16/348589316.db2.gz DMGYUXAZNBQRCN-UHFFFAOYSA-N 0 2 261.281 0.988 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccncc2F)[nH]c1C#N ZINC000355809748 356652188 /nfs/dbraw/zinc/65/21/88/356652188.db2.gz LJGXMBLJZUGPPA-UHFFFAOYSA-N 0 2 256.200 0.939 20 30 CCEDLN C[N@@H+]1CCN(C(=O)NCc2ccc(C#N)cc2)[C@@H](C[NH3+])C1 ZINC000573094470 358937442 /nfs/dbraw/zinc/93/74/42/358937442.db2.gz CEAJDGBKNDLCGD-AWEZNQCLSA-N 0 2 287.367 0.343 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)c2cccc(O)c2[N+](=O)[O-])C1 ZINC000592854614 359958072 /nfs/dbraw/zinc/95/80/72/359958072.db2.gz YHMHCTDNMXHPII-ZDUSSCGKSA-N 0 2 291.263 0.791 20 30 CCEDLN N#CC1(CNC(=O)CSc2n[nH]c(=O)[nH]2)CCCC1 ZINC000593773736 360150085 /nfs/dbraw/zinc/15/00/85/360150085.db2.gz PDYYTYLIFRKCDI-UHFFFAOYSA-N 0 2 281.341 0.803 20 30 CCEDLN CC[C@@H](C#N)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000593688066 360136279 /nfs/dbraw/zinc/13/62/79/360136279.db2.gz HMYKLHKKNYPFJD-IUCAKERBSA-N 0 2 263.301 0.766 20 30 CCEDLN Cc1cc(N[C@@H]2C[C@H](C(=O)[O-])C[C@H]2O)c(C#N)c[nH+]1 ZINC000595977571 360753442 /nfs/dbraw/zinc/75/34/42/360753442.db2.gz GYYCBTOIEUGQOK-XXILOJSOSA-N 0 2 261.281 0.320 20 30 CCEDLN C[C@H](CC#N)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000597624452 361166866 /nfs/dbraw/zinc/16/68/66/361166866.db2.gz AADZOFDNJFZQSB-RKDXNWHRSA-N 0 2 263.301 0.766 20 30 CCEDLN C[C@@H](C#N)N(C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000598130231 361340102 /nfs/dbraw/zinc/34/01/02/361340102.db2.gz ASRIWYJEPKGGGX-ZETCQYMHSA-N 0 2 299.290 0.953 20 30 CCEDLN Cc1cc(=NC(=O)N2CC[C@@](F)(C#N)C2)[nH]nc1C ZINC000615535633 364994786 /nfs/dbraw/zinc/99/47/86/364994786.db2.gz UOTSIAPMCFEVQG-GFCCVEGCSA-N 0 2 263.276 0.985 20 30 CCEDLN Cn1ncc2c1[nH]cc(C(=O)NCCCC#N)c2=O ZINC000345148830 389291422 /nfs/dbraw/zinc/29/14/22/389291422.db2.gz KIVFPYVMXDKRJL-UHFFFAOYSA-N 0 2 259.269 0.707 20 30 CCEDLN C[C@H]1CCN(S(=O)(=O)Nc2nn(C)cc2C#N)C1 ZINC000349972385 389471656 /nfs/dbraw/zinc/47/16/56/389471656.db2.gz ZKAWWXFVCZRPDT-QMMMGPOBSA-N 0 2 269.330 0.290 20 30 CCEDLN C#CCN(C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000274123610 389486696 /nfs/dbraw/zinc/48/66/96/389486696.db2.gz TXJXXLFJFXAMHM-UHFFFAOYSA-N 0 2 284.275 0.674 20 30 CCEDLN C=CC[C@H](CC)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000281858648 389628898 /nfs/dbraw/zinc/62/88/98/389628898.db2.gz YQNZVFYNKJYLNY-ZETCQYMHSA-N 0 2 256.331 0.661 20 30 CCEDLN CC[C@H](C#N)S(=O)(=O)Nc1ccc(-c2nn[nH]n2)cc1 ZINC000416938714 389782280 /nfs/dbraw/zinc/78/22/80/389782280.db2.gz LTNLNDIDORZMNA-SNVBAGLBSA-N 0 2 292.324 0.911 20 30 CCEDLN CC(C)(NC(=O)c1ccc(C#N)c(O)c1)c1nn[nH]n1 ZINC000442673761 389855722 /nfs/dbraw/zinc/85/57/22/389855722.db2.gz VVHATIWELGNZDT-UHFFFAOYSA-N 0 2 272.268 0.442 20 30 CCEDLN C=CCNC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000433678680 389917603 /nfs/dbraw/zinc/91/76/03/389917603.db2.gz RBSUOIDPIZQPSA-UHFFFAOYSA-N 0 2 258.285 0.607 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2nnc(C3CC3)s2)c1=O ZINC000578748183 390899750 /nfs/dbraw/zinc/89/97/50/390899750.db2.gz NGCKIYQUJIBECI-UHFFFAOYSA-N 0 2 275.293 0.185 20 30 CCEDLN CNc1ccc(C(=O)N=c2[nH][nH]c(C)c2C#N)cn1 ZINC000357248308 144073540 /nfs/dbraw/zinc/07/35/40/144073540.db2.gz VQILTUIVQITDJZ-UHFFFAOYSA-N 0 2 256.269 0.123 20 30 CCEDLN C=CCN(CC=C)C(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651510082 411889909 /nfs/dbraw/zinc/88/99/09/411889909.db2.gz BGLDAFORKCAJPU-UHFFFAOYSA-N 0 2 277.328 0.420 20 30 CCEDLN N#CC1(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CCC1 ZINC000329064068 227279905 /nfs/dbraw/zinc/27/99/05/227279905.db2.gz KLUNURXROBSXAK-VIFPVBQESA-N 0 2 275.312 0.910 20 30 CCEDLN N#C[C@H](NC(=O)CSc1n[nH]c(=O)[nH]1)C1CCCCC1 ZINC000185796878 262071530 /nfs/dbraw/zinc/07/15/30/262071530.db2.gz XPTBNDHTBPUGLA-VIFPVBQESA-N 0 2 295.368 0.779 20 30 CCEDLN N#C[C@@H]1CN(C(=O)c2cccc(O)c2[N+](=O)[O-])CCO1 ZINC000281071292 263066298 /nfs/dbraw/zinc/06/62/98/263066298.db2.gz ZTLKDSYWJOMSEW-MRVPVSSYSA-N 0 2 277.236 0.665 20 30 CCEDLN C=CCN(C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1)C1CC1 ZINC000442404856 330775635 /nfs/dbraw/zinc/77/56/35/330775635.db2.gz JDWZQOFDEFVOOT-UHFFFAOYSA-N 0 2 291.355 0.571 20 30 CCEDLN C#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000491021024 332139840 /nfs/dbraw/zinc/13/98/40/332139840.db2.gz KCWBLOQALFNHHH-UHFFFAOYSA-N 0 2 259.221 0.899 20 30 CCEDLN CCC[C@@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000523376197 333324570 /nfs/dbraw/zinc/32/45/70/333324570.db2.gz QGTPZWLDZLGEEW-QMMMGPOBSA-N 0 2 287.279 0.858 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cnoc2C2CC2)c1=O ZINC000576107340 335155146 /nfs/dbraw/zinc/15/51/46/335155146.db2.gz KDZBQDWVNKYXHD-UHFFFAOYSA-N 0 2 258.237 0.322 20 30 CCEDLN C=C(C)CNC(=O)C(=O)N=c1ncn(Cc2ccccc2)[nH]1 ZINC000547651575 334106098 /nfs/dbraw/zinc/10/60/98/334106098.db2.gz CEJRVJKEXKUIMZ-UHFFFAOYSA-N 0 2 299.334 0.379 20 30 CCEDLN C[C@H](C#N)CNC(=O)c1cn[nH]c1-c1cnn(C)c1 ZINC000547709742 334110730 /nfs/dbraw/zinc/11/07/30/334110730.db2.gz UMGHAWSSJIEWDF-MRVPVSSYSA-N 0 2 258.285 0.700 20 30 CCEDLN C[C@@H](C#N)CNC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000565635638 334582299 /nfs/dbraw/zinc/58/22/99/334582299.db2.gz DNVGOEMWTCEPMA-VIFPVBQESA-N 0 2 285.311 0.580 20 30 CCEDLN C=CCNC(=O)CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000354722308 335762267 /nfs/dbraw/zinc/76/22/67/335762267.db2.gz PZBIEAQQDYDHKR-UHFFFAOYSA-N 0 2 279.252 0.332 20 30 CCEDLN C=C[C@@H]1OCCC[C@H]1NC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000333202337 527472080 /nfs/dbraw/zinc/47/20/80/527472080.db2.gz RPOKBRICSSPNBJ-MNOVXSKESA-N 0 2 291.355 0.891 20 30 CCEDLN O=C(C[C@@H]1S/C(=N/C2CC2)NC1=O)NCC(F)(F)F ZINC000777608918 581123335 /nfs/dbraw/zinc/12/33/35/581123335.db2.gz IENJPNRUPDILOE-LURJTMIESA-N 0 2 295.286 0.805 20 30 CCEDLN N#Cc1ccc([C@H](C(=O)[O-])[NH+]2CCS(=O)CC2)cc1 ZINC000739104266 581179022 /nfs/dbraw/zinc/17/90/22/581179022.db2.gz FNVCXCOGGFWRMU-GFCCVEGCSA-N 0 2 278.333 0.748 20 30 CCEDLN CC/N=C1/NC(=O)[C@@H](CC(=O)NCC(F)(F)F)S1 ZINC000777610365 581123268 /nfs/dbraw/zinc/12/32/68/581123268.db2.gz PZBBJUAMDNAHTA-RXMQYKEDSA-N 0 2 283.275 0.663 20 30 CCEDLN N#Cc1cc(C(=O)OCc2n[nH]c(=O)[nH]2)ccc1F ZINC000792325029 581258257 /nfs/dbraw/zinc/25/82/57/581258257.db2.gz ARBFWSYXYMWZKT-UHFFFAOYSA-N 0 2 262.200 0.878 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)O[C@H](C)CC#N ZINC000733711977 581520968 /nfs/dbraw/zinc/52/09/68/581520968.db2.gz QUDYXWBKMHTZHA-MRVPVSSYSA-N 0 2 274.280 0.719 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1cn2ccccc2[nH+]1 ZINC000729069393 581546507 /nfs/dbraw/zinc/54/65/07/581546507.db2.gz JOTKIGSUXGPPGI-SNVBAGLBSA-N 0 2 268.276 0.935 20 30 CCEDLN COCCNC(=O)C(C#N)=C([O-])c1cn2ccccc2[nH+]1 ZINC000729070292 581546609 /nfs/dbraw/zinc/54/66/09/581546609.db2.gz SRUZBNHOKQLHEG-JTQLQIEISA-N 0 2 286.291 0.419 20 30 CCEDLN CCOC(=O)NCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770872248 581775475 /nfs/dbraw/zinc/77/54/75/581775475.db2.gz YFQIDAUGVQCKMI-VIFPVBQESA-N 0 2 292.295 0.448 20 30 CCEDLN C[C@H](CC#N)N(C)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742638993 581789321 /nfs/dbraw/zinc/78/93/21/581789321.db2.gz PHEGRMUMBLIXLH-RQJHMYQMSA-N 0 2 254.315 0.303 20 30 CCEDLN CC(C)[C@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000742657082 581790334 /nfs/dbraw/zinc/79/03/34/581790334.db2.gz LKNZJBFQXPAAHM-NKWVEPMBSA-N 0 2 254.315 0.207 20 30 CCEDLN O=[N+]([O-])c1ccc(C=NN2CCOCC2)cc1O ZINC000748131216 581963423 /nfs/dbraw/zinc/96/34/23/581963423.db2.gz HYAMKGLWIAKHRT-UHFFFAOYSA-N 0 2 251.242 0.967 20 30 CCEDLN CN1CC[C@H]([N@H+](C)[C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515630 581970502 /nfs/dbraw/zinc/97/05/02/581970502.db2.gz YWSXXDKFXUXZMB-STQMWFEESA-N 0 2 287.319 0.846 20 30 CCEDLN CN1CC[C@H]([N@@H+](C)[C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515630 581970504 /nfs/dbraw/zinc/97/05/04/581970504.db2.gz YWSXXDKFXUXZMB-STQMWFEESA-N 0 2 287.319 0.846 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@H](NC(=O)[O-])C1)C1CC1 ZINC000738596087 582064347 /nfs/dbraw/zinc/06/43/47/582064347.db2.gz FVJCEWWBPQDAKM-GWCFXTLKSA-N 0 2 280.328 0.137 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@H](NC(=O)[O-])C1)C1CC1 ZINC000738596087 582064348 /nfs/dbraw/zinc/06/43/48/582064348.db2.gz FVJCEWWBPQDAKM-GWCFXTLKSA-N 0 2 280.328 0.137 20 30 CCEDLN N#Cc1ccc(N2CC[NH+](CCNC(=O)[O-])CC2)nc1 ZINC000831131978 604359533 /nfs/dbraw/zinc/35/95/33/604359533.db2.gz INOOOAMYVDIEOD-UHFFFAOYSA-N 0 2 275.312 0.343 20 30 CCEDLN C#CC[N@H+](C)CCCNC(=O)c1n[nH]c(C)c1[O-] ZINC000818606572 613078444 /nfs/dbraw/zinc/07/84/44/613078444.db2.gz XKNXBGMGFABZQA-UHFFFAOYSA-N 0 2 250.302 0.109 20 30 CCEDLN C#CC[N@@H+](C)CCCNC(=O)c1n[nH]c(C)c1[O-] ZINC000818606572 613078445 /nfs/dbraw/zinc/07/84/45/613078445.db2.gz XKNXBGMGFABZQA-UHFFFAOYSA-N 0 2 250.302 0.109 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)[C@]2(F)CCN(C(=O)[O-])C2)CC1 ZINC000823444590 613010557 /nfs/dbraw/zinc/01/05/57/613010557.db2.gz NGYKTDLUINUILR-AWEZNQCLSA-N 0 2 297.330 0.246 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910048185 613041355 /nfs/dbraw/zinc/04/13/55/613041355.db2.gz GLYJFSLHJLYTAO-GXSJLCMTSA-N 0 2 261.281 0.038 20 30 CCEDLN C#CC[C@H](CO)NS(=O)(=O)N=[S@](C)(=O)C(C)(C)C ZINC000882340734 613059044 /nfs/dbraw/zinc/05/90/44/613059044.db2.gz PTYVLVGDOVYYQD-VVVCHXIZSA-N 0 2 296.414 0.101 20 30 CCEDLN C#C[C@H](CC)NC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000922525106 613120070 /nfs/dbraw/zinc/12/00/70/613120070.db2.gz JIVOHHHOIAQHLJ-VHSXEESVSA-N 0 2 277.328 0.811 20 30 CCEDLN C(=NNc1ccncc1)c1ccc(-c2nn[nH]n2)o1 ZINC000823867734 613223213 /nfs/dbraw/zinc/22/32/13/613223213.db2.gz FNOBIDUUOKSHBZ-UHFFFAOYSA-N 0 2 255.241 0.723 20 30 CCEDLN C=CCCO[N-]C(=O)C1([NH+]2CCOCC2)CCC1 ZINC000856034551 613576237 /nfs/dbraw/zinc/57/62/37/613576237.db2.gz PUTFGUSDICBSCW-UHFFFAOYSA-N 0 2 254.330 0.865 20 30 CCEDLN CC(C)(CCC#N)CNC(=O)C[C@H]1SC(=N)NC1=O ZINC000813704295 614080321 /nfs/dbraw/zinc/08/03/21/614080321.db2.gz BDRSZGBNONMGAT-MRVPVSSYSA-N 0 2 282.369 0.989 20 30 CCEDLN CC(C)(CNC(=O)[C@](C)(C#N)CC(=O)[O-])[NH+]1CCOCC1 ZINC000819833906 614107783 /nfs/dbraw/zinc/10/77/83/614107783.db2.gz KGJVONAHQOAGIY-AWEZNQCLSA-N 0 2 297.355 0.218 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H](N(C)C(=O)[O-])C1 ZINC000824055624 614285956 /nfs/dbraw/zinc/28/59/56/614285956.db2.gz HFEMIDUAGKJZHB-RISCZKNCSA-N 0 2 296.371 0.725 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H](N(C)C(=O)[O-])C1 ZINC000824055624 614285957 /nfs/dbraw/zinc/28/59/57/614285957.db2.gz HFEMIDUAGKJZHB-RISCZKNCSA-N 0 2 296.371 0.725 20 30 CCEDLN CCN(CCO)N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000842534760 615055220 /nfs/dbraw/zinc/05/52/20/615055220.db2.gz XNJGDQSQLOHCBE-UHFFFAOYSA-N 0 2 253.258 0.949 20 30 CCEDLN CN(C(=O)[O-])[C@@H]1CC[N@H+](CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000827881500 615844641 /nfs/dbraw/zinc/84/46/41/615844641.db2.gz FBBUDRULTFJESY-BXUZGUMPSA-N 0 2 294.355 0.479 20 30 CCEDLN CN(C(=O)[O-])[C@@H]1CC[N@@H+](CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000827881500 615844642 /nfs/dbraw/zinc/84/46/42/615844642.db2.gz FBBUDRULTFJESY-BXUZGUMPSA-N 0 2 294.355 0.479 20 30 CCEDLN CN(C)CC#CCNC(=O)C(=O)c1ccc(O)cc1 ZINC000913521988 615857656 /nfs/dbraw/zinc/85/76/56/615857656.db2.gz VIIZLEOIWXGTCH-UHFFFAOYSA-N 0 2 260.293 0.256 20 30 CCEDLN C[NH+]1CCN([C@H](C(=O)[O-])c2ccc(C#N)cc2)CC1 ZINC000830951396 616246684 /nfs/dbraw/zinc/24/66/84/616246684.db2.gz ZZJAISLAULLWAW-ZDUSSCGKSA-N 0 2 259.309 0.931 20 30 CCEDLN COCCCOCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000850898776 616919070 /nfs/dbraw/zinc/91/90/70/616919070.db2.gz KRVIICYTNRNLLN-LLVKDONJSA-N 0 2 293.323 0.755 20 30 CCEDLN C[C@@H]1C(=O)N(NC(=O)c2ccc(C#N)s2)C(=O)N1C ZINC000899031855 633716056 /nfs/dbraw/zinc/71/60/56/633716056.db2.gz CALSLOUPNOIGOS-ZCFIWIBFSA-N 0 2 278.293 0.547 20 30 CCEDLN O=C1NC(=O)C(=NNc2cc(F)c(F)cc2F)C(=O)N1 ZINC000814222558 641060364 /nfs/dbraw/zinc/06/03/64/641060364.db2.gz AKDXBENPXVHBIP-UHFFFAOYSA-N 0 2 286.169 0.238 20 30 CCEDLN O=C1NC(=O)C(=NNCc2cccc(Cl)c2)C(=O)N1 ZINC000814223545 641060533 /nfs/dbraw/zinc/06/05/33/641060533.db2.gz JIGULQUNFLFXJV-UHFFFAOYSA-N 0 2 280.671 0.152 20 30 CCEDLN Cc1[nH+]c(C=Nn2c(=O)[n-][nH]c2=O)c2ccccn12 ZINC000814231094 641061534 /nfs/dbraw/zinc/06/15/34/641061534.db2.gz LKNYFFFKTXJBNA-UHFFFAOYSA-N 0 2 258.241 0.528 20 30 CCEDLN N#C[C@H]1CC[C@@H](NC(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000819632247 641422538 /nfs/dbraw/zinc/42/25/38/641422538.db2.gz WQVNCGCBWQPCLW-RNJXMRFFSA-N 0 2 266.326 0.351 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCCCO1 ZINC000132668365 647557807 /nfs/dbraw/zinc/55/78/07/647557807.db2.gz PMDUQXXWNXIBNF-VHSXEESVSA-N 0 2 261.281 0.881 20 30 CCEDLN COC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(N)=O ZINC000132971355 647571992 /nfs/dbraw/zinc/57/19/92/647571992.db2.gz LTQSTOHFHGUNNE-ACJFOYDFSA-N 0 2 267.241 0.220 20 30 CCEDLN N#CCNC[C@H]1CCCN1C(=O)C(F)C(F)(F)F ZINC001277859127 806258611 /nfs/dbraw/zinc/25/86/11/806258611.db2.gz STTQSKCENGOGBR-HTQZYQBOSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCNC[C@H]1CCCN1C(=O)[C@@H](F)C(F)(F)F ZINC001277859127 806258617 /nfs/dbraw/zinc/25/86/17/806258617.db2.gz STTQSKCENGOGBR-HTQZYQBOSA-N 0 2 267.226 0.991 20 30 CCEDLN COCCCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120890509 798955898 /nfs/dbraw/zinc/95/58/98/798955898.db2.gz UZYHSBLUNRMQMG-UHFFFAOYSA-N 0 2 266.301 0.174 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCN1CCCC1=O ZINC001122632173 799277892 /nfs/dbraw/zinc/27/78/92/799277892.db2.gz QYLONGCKLSUPDA-SNVBAGLBSA-N 0 2 288.307 0.324 20 30 CCEDLN N#C[C@@]1(C(=O)NCCc2n[nH]c(=S)o2)CCCOC1 ZINC001138526010 799737899 /nfs/dbraw/zinc/73/78/99/799737899.db2.gz WVDBSLPNJVBJLM-NSHDSACASA-N 0 2 282.325 0.337 20 30 CCEDLN N#C[C@H]1CNCCN1C(=O)c1c[nH]c2cnccc12 ZINC001153002713 800580031 /nfs/dbraw/zinc/58/00/31/800580031.db2.gz YUXYJHZSQCVDGG-VIFPVBQESA-N 0 2 255.281 0.500 20 30 CCEDLN COC(=O)n1ncc(C#N)c1Nc1nccc(C(N)=O)n1 ZINC001158966731 801729793 /nfs/dbraw/zinc/72/97/93/801729793.db2.gz AQWXEYHIYFCZAD-UHFFFAOYSA-N 0 2 287.239 0.002 20 30 CCEDLN C#C[C@@H](CO)NC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC001159762169 801864844 /nfs/dbraw/zinc/86/48/44/801864844.db2.gz MBBDBIVMNGGMSG-JTQLQIEISA-N 0 2 289.266 0.441 20 30 CCEDLN N#Cc1cc(Cl)nc(Nc2c(O)[nH]c(=O)[nH]c2=S)c1 ZINC001160847198 802027952 /nfs/dbraw/zinc/02/79/52/802027952.db2.gz BMFRACQLXNJALH-SSDOTTSWSA-N 0 2 295.711 0.554 20 30 CCEDLN N#CCCCNC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001226132662 805196963 /nfs/dbraw/zinc/19/69/63/805196963.db2.gz IXDFPBWJJZIYGR-SECBINFHSA-N 0 2 278.316 0.703 20 30 CCEDLN Cc1cc(=O)[nH]c(O[C@@H]2CCS(=O)(=O)C2)c1C#N ZINC001226220977 805206515 /nfs/dbraw/zinc/20/65/15/805206515.db2.gz DQSYPJZTTYHZSQ-MRVPVSSYSA-N 0 2 268.294 0.533 20 30 CCEDLN C#C[C@H](Oc1[nH]c(=O)nc2nccnc21)C(=O)OCC ZINC001226988953 805302563 /nfs/dbraw/zinc/30/25/63/805302563.db2.gz CPDZXWOGMLMXOT-ZETCQYMHSA-N 0 2 274.236 0.069 20 30 CCEDLN CC[C@H](C#CC(=O)OC)Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227072463 805317945 /nfs/dbraw/zinc/31/79/45/805317945.db2.gz DTWHVUUZPVSYBO-SSDOTTSWSA-N 0 2 276.252 0.392 20 30 CCEDLN C#C[C@H](Oc1[nH]c(=O)nc2ncsc21)C(=O)OCC ZINC001227610948 805372256 /nfs/dbraw/zinc/37/22/56/805372256.db2.gz NGRBRRHTVYNAFD-LURJTMIESA-N 0 2 279.277 0.736 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(C)s1 ZINC001260686875 808876041 /nfs/dbraw/zinc/87/60/41/808876041.db2.gz DIFUSWQTDVLBKZ-QMMMGPOBSA-N 0 2 288.350 0.790 20 30 CCEDLN COCC(C)(C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001262697488 809398641 /nfs/dbraw/zinc/39/86/41/809398641.db2.gz PKNGORNEBUYPQM-UHFFFAOYSA-N 0 2 266.301 0.030 20 30 CCEDLN CCn1ccnc1[C@H](C#N)C(=O)[C@]1(CC)CCNC1=O ZINC001263616400 809541830 /nfs/dbraw/zinc/54/18/30/809541830.db2.gz VXERLIFQDOKBDV-YGRLFVJLSA-N 0 2 274.324 0.996 20 30 CCEDLN C=C(C)CN1CC[C@@]2(CC[N@H+](Cc3cnn[nH]3)C2)C1=O ZINC001272570488 816590314 /nfs/dbraw/zinc/59/03/14/816590314.db2.gz UMODTKGJLUXYHD-CQSZACIVSA-N 0 2 275.356 0.805 20 30 CCEDLN C=C(C)CN1CC[C@@]2(CC[N@@H+](Cc3cnn[nH]3)C2)C1=O ZINC001272570488 816590316 /nfs/dbraw/zinc/59/03/16/816590316.db2.gz UMODTKGJLUXYHD-CQSZACIVSA-N 0 2 275.356 0.805 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCOC[C@H]1C#N ZINC001183611187 844044150 /nfs/dbraw/zinc/04/41/50/844044150.db2.gz ZQRDTMBBLITOJB-QWHCGFSZSA-N 0 2 285.303 0.825 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2cccnc2Cl)CCC1=O ZINC001184855714 844300255 /nfs/dbraw/zinc/30/02/55/844300255.db2.gz JAWIPJJSJDZDNL-MRVPVSSYSA-N 0 2 299.739 0.838 20 30 CCEDLN Cc1ncc(CO)c(C(=O)Nc2cn(C)nc2C#N)c1O ZINC001147834713 840694999 /nfs/dbraw/zinc/69/49/99/840694999.db2.gz YJPPXYTZJDDKAJ-UHFFFAOYSA-N 0 2 287.279 0.445 20 30 CCEDLN N#Cc1nccc(NCCNC(=O)[C@@H](F)C(F)(F)F)n1 ZINC001094182831 841554356 /nfs/dbraw/zinc/55/43/56/841554356.db2.gz PNDMGHXOWDLXMU-MRVPVSSYSA-N 0 2 291.208 0.199 20 30 CCEDLN N#Cc1nccc(NCCNC(=O)C(F)C(F)(F)F)n1 ZINC001094182831 841554344 /nfs/dbraw/zinc/55/43/44/841554344.db2.gz PNDMGHXOWDLXMU-MRVPVSSYSA-N 0 2 291.208 0.199 20 30 CCEDLN N#CC(Cc1cccs1)C(=O)NC1=CCOC1=O ZINC001177917278 842707778 /nfs/dbraw/zinc/70/77/78/842707778.db2.gz FWVAKYUZMMYPKY-MRVPVSSYSA-N 0 2 262.290 0.987 20 30 CCEDLN N#C[C@@H](Cc1cccs1)C(=O)NC1=CCOC1=O ZINC001177917278 842707782 /nfs/dbraw/zinc/70/77/82/842707782.db2.gz FWVAKYUZMMYPKY-MRVPVSSYSA-N 0 2 262.290 0.987 20 30 CCEDLN CCc1cc2ncc(NS(=O)(=O)CC#N)cn2n1 ZINC001192942899 845930040 /nfs/dbraw/zinc/93/00/40/845930040.db2.gz FVZFOIFIASLVAL-UHFFFAOYSA-N 0 2 265.298 0.557 20 30 CCEDLN COC(=O)c1cc(C)c(NS(=O)(=O)CC#N)cn1 ZINC001192939481 845943587 /nfs/dbraw/zinc/94/35/87/845943587.db2.gz QNJQSKDARMEBIR-UHFFFAOYSA-N 0 2 269.282 0.442 20 30 CCEDLN CC(=O)Nc1cncc(NS(=O)(=O)[C@@H](C)C#N)c1 ZINC001193111460 845980780 /nfs/dbraw/zinc/98/07/80/845980780.db2.gz IAUYDZJSIHBEQH-ZETCQYMHSA-N 0 2 268.298 0.694 20 30 CCEDLN COc1cc(OC)c(NS(=O)(=O)[C@H](C)C#N)cn1 ZINC001193111152 845981166 /nfs/dbraw/zinc/98/11/66/845981166.db2.gz COSNOYVYNVPOAD-SSDOTTSWSA-N 0 2 271.298 0.753 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cccnc1-n1cccn1 ZINC001193095100 845993040 /nfs/dbraw/zinc/99/30/40/845993040.db2.gz PPGDUALWVWXBSH-SECBINFHSA-N 0 2 277.309 0.921 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ccc2c(c1)NC(=O)C2=O ZINC001193158974 846007655 /nfs/dbraw/zinc/00/76/55/846007655.db2.gz XPMGVGQBPWCKTD-LURJTMIESA-N 0 2 279.277 0.475 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cccc2c1NC(=O)NC2 ZINC001193158966 846008874 /nfs/dbraw/zinc/00/88/74/846008874.db2.gz XLEBAPUPVSKVNK-SSDOTTSWSA-N 0 2 280.309 0.975 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)CC2CCC2)CCC1=O ZINC001193499019 846093153 /nfs/dbraw/zinc/09/31/53/846093153.db2.gz PRYWTGRPIGWBTN-SNVBAGLBSA-N 0 2 256.327 0.531 20 30 CCEDLN COc1ccnc(C(=O)Nc2nc[nH]c2C#N)c1O ZINC001193524811 846105227 /nfs/dbraw/zinc/10/52/27/846105227.db2.gz MAHMEBJCXALBGL-UHFFFAOYSA-N 0 2 259.225 0.643 20 30 CCEDLN CCOC(=O)CS(=O)(=O)Nc1cnc(C#N)c(C)c1 ZINC001195942475 846646116 /nfs/dbraw/zinc/64/61/16/846646116.db2.gz NRUIRKMTUYCQLL-UHFFFAOYSA-N 0 2 283.309 0.567 20 30 CCEDLN N#CCN1C[C@@H]2CN(C(=O)C(F)C(F)(F)F)C[C@@H]2C1 ZINC001048831314 852078463 /nfs/dbraw/zinc/07/84/63/852078463.db2.gz NYUAKYXRHKXKGS-YIZRAAEISA-N 0 2 279.237 0.801 20 30 CCEDLN N#CCN1C[C@@H]2CN(C(=O)[C@H](F)C(F)(F)F)C[C@@H]2C1 ZINC001048831314 852078471 /nfs/dbraw/zinc/07/84/71/852078471.db2.gz NYUAKYXRHKXKGS-YIZRAAEISA-N 0 2 279.237 0.801 20 30 CCEDLN Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC001324885460 913080585 /nfs/dbraw/zinc/08/05/85/913080585.db2.gz ZIWOZIWKHWMDPI-UHFFFAOYSA-N 0 2 280.671 0.782 20 30 CCEDLN C=CC[N@@H+]1CCC[C@@](CO)(NC(=O)[C@@H]2CCC[NH+]2C)C1 ZINC001325822199 913589304 /nfs/dbraw/zinc/58/93/04/913589304.db2.gz XTXFFSQEUOPHAH-DZGCQCFKSA-N 0 2 281.400 0.210 20 30 CCEDLN COc1cc(F)ncc1NS(=O)(=O)[C@@H](C)C#N ZINC001193110748 900033617 /nfs/dbraw/zinc/03/36/17/900033617.db2.gz BSZOSUUUPMQVDO-LURJTMIESA-N 0 2 259.262 0.883 20 30 CCEDLN N#Cc1ccc(C(=O)N2CC[C@@H](c3nn[nH]n3)C2)cc1O ZINC001412494181 901767731 /nfs/dbraw/zinc/76/77/31/901767731.db2.gz XMDZPFYXPDOHGR-SNVBAGLBSA-N 0 2 284.279 0.407 20 30 CCEDLN C=CC(C)(C)C(=O)NC[C@H](C)[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282443165 904477714 /nfs/dbraw/zinc/47/77/14/904477714.db2.gz FNNHFKCFPQJKTG-VIFPVBQESA-N 0 2 281.360 0.659 20 30 CCEDLN C=CC(C)(C)C(=O)NC[C@H](C)[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282443165 904477722 /nfs/dbraw/zinc/47/77/22/904477722.db2.gz FNNHFKCFPQJKTG-VIFPVBQESA-N 0 2 281.360 0.659 20 30 CCEDLN Cn1c(=O)[nH]c(NC2CC3(CCC3)C2)c(C#N)c1=O ZINC001338027609 921345024 /nfs/dbraw/zinc/34/50/24/921345024.db2.gz KQMJIVXCWYKBLB-UHFFFAOYSA-N 0 2 260.297 0.690 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@H]2CCC(C)(C)C2)c(C#N)c1=O ZINC001336578795 907944917 /nfs/dbraw/zinc/94/49/17/907944917.db2.gz PDDHYVRGXYAEDU-QMMMGPOBSA-N 0 2 262.313 0.936 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CCOCc2ccccc2)c1=O ZINC001307359279 908308582 /nfs/dbraw/zinc/30/85/82/908308582.db2.gz CZCMIWRRIVOFOD-UHFFFAOYSA-N 0 2 271.276 0.625 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC001417611226 921453720 /nfs/dbraw/zinc/45/37/20/921453720.db2.gz RPFHESGKSSYIAS-JTQLQIEISA-N 0 2 285.307 0.982 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1ccnc(OC)n1)C(=O)[O-] ZINC001334025497 919327523 /nfs/dbraw/zinc/32/75/23/919327523.db2.gz NCOGLHBNLYKRJG-SNVBAGLBSA-N 0 2 267.285 0.231 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@@H]2C2CC2)c(C#N)c1=O ZINC001336506389 920809385 /nfs/dbraw/zinc/80/93/85/920809385.db2.gz PRANVSCAYZLJLU-SNVBAGLBSA-N 0 2 260.297 0.324 20 30 CCEDLN CO[C@H](C(=O)C(C#N)=C([O-])c1[nH+]ccn1C)[C@@H]1CCOC1 ZINC001344059364 923544416 /nfs/dbraw/zinc/54/44/16/923544416.db2.gz UFCFSVWUXGNQOJ-BREBYQMCSA-N 0 2 291.307 0.363 20 30 CCEDLN C#CCC[NH+]1CCN(C(=O)c2cc(C(=O)[O-])ccn2)CC1 ZINC001354073788 926008275 /nfs/dbraw/zinc/00/82/75/926008275.db2.gz QVWAPUSMKQYYTN-UHFFFAOYSA-N 0 2 287.319 0.561 20 30 CCEDLN CC[C@@H](C)C[C@H](CO)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413893709 926949500 /nfs/dbraw/zinc/94/95/00/926949500.db2.gz NPECIYUMXJKTGT-RKDXNWHRSA-N 0 2 280.328 0.154 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)NCCc1[nH]cc[nH+]1 ZINC001362158615 927677128 /nfs/dbraw/zinc/67/71/28/927677128.db2.gz FEVFAVHSZKVJEE-UHFFFAOYSA-N 0 2 271.280 0.663 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1ccc(S(=O)(=O)NC)cc1 ZINC001602695662 971310166 /nfs/dbraw/zinc/31/01/66/971310166.db2.gz ONIYIYXXPHRFSA-UHFFFAOYSA-N 0 2 296.348 0.115 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1ccc(S(=O)(=O)NC)cc1 ZINC001602695662 971310173 /nfs/dbraw/zinc/31/01/73/971310173.db2.gz ONIYIYXXPHRFSA-UHFFFAOYSA-N 0 2 296.348 0.115 20 30 CCEDLN CC(=O)NCC[N@H+](CC#Cc1ccccc1)[C@H](C)C(=O)[O-] ZINC001602757639 971472875 /nfs/dbraw/zinc/47/28/75/971472875.db2.gz KOIVFWCUGGIJKZ-CYBMUJFWSA-N 0 2 288.347 0.949 20 30 CCEDLN CC(=O)NCC[N@@H+](CC#Cc1ccccc1)[C@H](C)C(=O)[O-] ZINC001602757639 971472880 /nfs/dbraw/zinc/47/28/80/971472880.db2.gz KOIVFWCUGGIJKZ-CYBMUJFWSA-N 0 2 288.347 0.949 20 30 CCEDLN C#CCN(CC(=O)[O-])C(=O)NCc1cc[nH+]c(NCC)c1 ZINC001588408788 958117642 /nfs/dbraw/zinc/11/76/42/958117642.db2.gz DZJTVOQGRCZNNO-UHFFFAOYSA-N 0 2 290.323 0.743 20 30 CCEDLN C=C(Cl)C[NH+]1CC(CNC(=O)CNC(=O)[O-])C1 ZINC001573339666 962892899 /nfs/dbraw/zinc/89/28/99/962892899.db2.gz VESQZISJJLBLAZ-UHFFFAOYSA-N 0 2 261.709 0.055 20 30 CCEDLN CC[C@](C)(C#N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001594778376 981775924 /nfs/dbraw/zinc/77/59/24/981775924.db2.gz QEYOVGPSFCHVMX-BXKDBHETSA-N 0 2 264.285 0.461 20 30 CCEDLN CC[C@](C)(C#N)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001594778376 981775925 /nfs/dbraw/zinc/77/59/25/981775925.db2.gz QEYOVGPSFCHVMX-BXKDBHETSA-N 0 2 264.285 0.461 20 30 CCEDLN C#CC[C@H]([NH2+]Cc1cc(C(=O)OC)c(C)o1)C(=O)[O-] ZINC001588422486 983446792 /nfs/dbraw/zinc/44/67/92/983446792.db2.gz KLZYISKIVIABPY-NSHDSACASA-N 0 2 265.265 0.941 20 30 CCEDLN C=C(C)CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588554376 983630713 /nfs/dbraw/zinc/63/07/13/983630713.db2.gz GPJDUFWGSXMLDA-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(C)CCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588554376 983630716 /nfs/dbraw/zinc/63/07/16/983630716.db2.gz GPJDUFWGSXMLDA-JTQLQIEISA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(C)C[N@H+](C)CN1C(=O)N[C@@](C)(CCC(=O)[O-])C1=O ZINC001588561499 983641495 /nfs/dbraw/zinc/64/14/95/983641495.db2.gz GWZQHTWIBIUPHP-ZDUSSCGKSA-N 0 2 283.328 0.627 20 30 CCEDLN C=C(C)C[N@@H+](C)CN1C(=O)N[C@@](C)(CCC(=O)[O-])C1=O ZINC001588561499 983641496 /nfs/dbraw/zinc/64/14/96/983641496.db2.gz GWZQHTWIBIUPHP-ZDUSSCGKSA-N 0 2 283.328 0.627 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1C[C@H](OC)C[C@@]1(C)C(=O)[O-] ZINC001596299374 983723148 /nfs/dbraw/zinc/72/31/48/983723148.db2.gz DWQIBUAAPCSIFY-RISCZKNCSA-N 0 2 297.355 0.313 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1C[C@H](OC)C[C@@]1(C)C(=O)[O-] ZINC001596299374 983723150 /nfs/dbraw/zinc/72/31/50/983723150.db2.gz DWQIBUAAPCSIFY-RISCZKNCSA-N 0 2 297.355 0.313 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC001588624616 983733997 /nfs/dbraw/zinc/73/39/97/983733997.db2.gz QAPWOJFWSRBZKZ-NEPJUHHUSA-N 0 2 284.356 0.633 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC001588624616 983734001 /nfs/dbraw/zinc/73/40/01/983734001.db2.gz QAPWOJFWSRBZKZ-NEPJUHHUSA-N 0 2 284.356 0.633 20 30 CCEDLN C=CC[C@@H]([NH2+]Cc1noc2c1COCC2)C(=O)[O-] ZINC001588749817 984068282 /nfs/dbraw/zinc/06/82/82/984068282.db2.gz RAOKBBJQDOYROX-SECBINFHSA-N 0 2 252.270 0.866 20 30 CCEDLN C[C@@H]1C[N@@H+](Cc2cnc(C(=O)[O-])cn2)C[C@H](C)N1CC#N ZINC001594548045 986234710 /nfs/dbraw/zinc/23/47/10/986234710.db2.gz PSOJQIACDLJVCF-PHIMTYICSA-N 0 2 289.339 0.593 20 30 CCEDLN C[C@@H]1C[N@H+](Cc2cnc(C(=O)[O-])cn2)C[C@H](C)N1CC#N ZINC001594548045 986234720 /nfs/dbraw/zinc/23/47/20/986234720.db2.gz PSOJQIACDLJVCF-PHIMTYICSA-N 0 2 289.339 0.593 20 30 CCEDLN C[C@](O)(C[N@@H+]1CCC[C@@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390462 995122551 /nfs/dbraw/zinc/12/25/51/995122551.db2.gz LYNKPVLVJDWTMM-GJZGRUSLSA-N 0 2 289.335 0.774 20 30 CCEDLN C[C@](O)(C[N@H+]1CCC[C@@](C#N)(c2ccccn2)C1)C(=O)[O-] ZINC001593390462 995122554 /nfs/dbraw/zinc/12/25/54/995122554.db2.gz LYNKPVLVJDWTMM-GJZGRUSLSA-N 0 2 289.335 0.774 20 30 CCEDLN CC[C@@H](C#N)S(=O)(=O)Nc1cnn(CCF)c1 ZINC000600659537 362027863 /nfs/dbraw/zinc/02/78/63/362027863.db2.gz FQVZDCXAYSZKJY-VIFPVBQESA-N 0 2 260.294 0.896 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cn2c(n1)COCC2 ZINC000600827139 362074016 /nfs/dbraw/zinc/07/40/16/362074016.db2.gz VIQMABULPSCTBK-UHFFFAOYSA-N 0 2 298.306 0.560 20 30 CCEDLN C=C(C)C[C@H](NC(=O)Cc1n[nH]c(=NC)s1)C(=O)OC ZINC000601786755 362392690 /nfs/dbraw/zinc/39/26/90/362392690.db2.gz ISKZSKCIHFPOON-QMMMGPOBSA-N 0 2 298.368 0.168 20 30 CCEDLN COC(C)(C)c1nc(=NC(=O)[C@H](C)C#N)s[nH]1 ZINC000601797285 362395086 /nfs/dbraw/zinc/39/50/86/362395086.db2.gz SYERRJKXEVAVKS-ZCFIWIBFSA-N 0 2 254.315 0.940 20 30 CCEDLN N#Cc1c[nH]c(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000339291269 215072949 /nfs/dbraw/zinc/07/29/49/215072949.db2.gz UUOQCNFVYBMOSB-SECBINFHSA-N 0 2 286.295 0.730 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2cnn(C)c2)cc1C#N ZINC000312006562 137076261 /nfs/dbraw/zinc/07/62/61/137076261.db2.gz SMGYHMSGMNGHTH-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)NC(=O)[C@H]2CCCOC2)c1 ZINC000408489830 137895892 /nfs/dbraw/zinc/89/58/92/137895892.db2.gz WJXBYDHHEONWKF-JTQLQIEISA-N 0 2 295.320 0.185 20 30 CCEDLN CC[C@]1(C)NC(=O)N(NC(=O)c2cc(C#N)cs2)C1=O ZINC000193167903 351814372 /nfs/dbraw/zinc/81/43/72/351814372.db2.gz CWYCMFGJPQJUFW-LBPRGKRZSA-N 0 2 292.320 0.985 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)[C@H](C)C#N ZINC000338262956 355311726 /nfs/dbraw/zinc/31/17/26/355311726.db2.gz XVEOBWPYIMKCDV-MXWKQRLJSA-N 0 2 296.323 0.632 20 30 CCEDLN CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)C(C)C#N ZINC000338262956 355311729 /nfs/dbraw/zinc/31/17/29/355311729.db2.gz XVEOBWPYIMKCDV-MXWKQRLJSA-N 0 2 296.323 0.632 20 30 CCEDLN N#Cc1cccc([C@H]2CN(Cc3n[nH]c(=O)[nH]3)CCO2)c1 ZINC000341127233 355612025 /nfs/dbraw/zinc/61/20/25/355612025.db2.gz NSXHGJGPAITWMP-GFCCVEGCSA-N 0 2 285.307 0.955 20 30 CCEDLN N#Cc1ccc(NCCc2nc(N)no2)c([N+](=O)[O-])c1 ZINC000342774827 355743725 /nfs/dbraw/zinc/74/37/25/355743725.db2.gz IFOOFIZJWCXCBD-UHFFFAOYSA-N 0 2 274.240 0.917 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc(C(N)=O)s2)[nH]c1C#N ZINC000355854350 356660271 /nfs/dbraw/zinc/66/02/71/356660271.db2.gz XBDRCYCAHIKTJA-UHFFFAOYSA-N 0 2 286.276 0.566 20 30 CCEDLN Cn1ncc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)c1C#N ZINC000359719513 356878351 /nfs/dbraw/zinc/87/83/51/356878351.db2.gz SGMBZGQHGBHPQU-UHFFFAOYSA-N 0 2 281.279 0.438 20 30 CCEDLN N#Cc1c(NCCc2nc(N)no2)nc2ccccn21 ZINC000360116765 356950103 /nfs/dbraw/zinc/95/01/03/356950103.db2.gz JWNZQKOUCLZQCK-UHFFFAOYSA-N 0 2 269.268 0.656 20 30 CCEDLN Cn1cc(NS(=O)(=O)CCC(C)(C)C#N)nn1 ZINC000584842511 359216546 /nfs/dbraw/zinc/21/65/46/359216546.db2.gz VXMCUFGEFKHOLQ-UHFFFAOYSA-N 0 2 257.319 0.497 20 30 CCEDLN C=C[C@H](C(=O)OC)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000588973849 359354168 /nfs/dbraw/zinc/35/41/68/359354168.db2.gz JUECWFXSVVDDPC-DTWKUNHWSA-N 0 2 266.301 0.417 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2cccc(CC#N)c2)nn1C ZINC000589980347 359413492 /nfs/dbraw/zinc/41/34/92/359413492.db2.gz UVCBOIHPHYSZJF-UHFFFAOYSA-N 0 2 291.336 0.990 20 30 CCEDLN CN(C)c1cc(C#N)cc(C(=O)N=c2cc(C(N)=O)[nH][nH]2)c1 ZINC000590306749 359437345 /nfs/dbraw/zinc/43/73/45/359437345.db2.gz CXJMXIYHQKHRSO-UHFFFAOYSA-N 0 2 298.306 0.120 20 30 CCEDLN N#CC[C@]1(O)CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC000592848324 359953395 /nfs/dbraw/zinc/95/33/95/359953395.db2.gz VZIROTBBYBLSDQ-ZDUSSCGKSA-N 0 2 291.263 0.791 20 30 CCEDLN CNC(=O)c1ccc(=NC(=O)C2(C#N)CCCCC2)[nH]n1 ZINC000593334863 360067589 /nfs/dbraw/zinc/06/75/89/360067589.db2.gz QTBDCOQZSQURHY-UHFFFAOYSA-N 0 2 287.323 0.671 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000426858908 260540685 /nfs/dbraw/zinc/54/06/85/260540685.db2.gz YXONYUSJTNHGFK-SSDOTTSWSA-N 0 2 252.226 0.577 20 30 CCEDLN N#Cc1cc(C(=O)N=c2cc(C(N)=O)[nH][nH]2)ccc1Cl ZINC000611504317 363728424 /nfs/dbraw/zinc/72/84/24/363728424.db2.gz BVIFFUZYEZQUOQ-UHFFFAOYSA-N 0 2 289.682 0.708 20 30 CCEDLN CCc1nc(C#N)cc(NCCCc2n[nH]c(=O)[nH]2)n1 ZINC000596144836 360810998 /nfs/dbraw/zinc/81/09/98/360810998.db2.gz JSZIIRZASKRLAU-UHFFFAOYSA-N 0 2 273.300 0.201 20 30 CCEDLN CO[C@H]1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000598662132 361474828 /nfs/dbraw/zinc/47/48/28/361474828.db2.gz PSZBSNPULDXKBY-YUMQZZPRSA-N 0 2 259.269 0.907 20 30 CCEDLN CC(=O)N1c2ccccc2C[C@H]1C(=O)N=c1[nH][nH]cc1C#N ZINC000598911774 361530567 /nfs/dbraw/zinc/53/05/67/361530567.db2.gz QAEQIWUNAUVAPG-ZDUSSCGKSA-N 0 2 295.302 0.620 20 30 CCEDLN N#Cc1ccc(C2(C(=O)N=c3cc(C(N)=O)[nH][nH]3)CC2)cc1 ZINC000614856659 364757500 /nfs/dbraw/zinc/75/75/00/364757500.db2.gz IBYMIDNJNRPEND-UHFFFAOYSA-N 0 2 295.302 0.472 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)c2cnc3n2CCC3)s1 ZINC000615129296 364854743 /nfs/dbraw/zinc/85/47/43/364854743.db2.gz FJPUAHRWFSPZTK-UHFFFAOYSA-N 0 2 295.349 0.380 20 30 CCEDLN CC(C)C[C@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000742617354 581111777 /nfs/dbraw/zinc/11/17/77/581111777.db2.gz JDOCOBLXJSFHQZ-HTQZYQBOSA-N 0 2 268.342 0.597 20 30 CCEDLN C=CC[C@H]1CCN(C(=O)C(=O)N=c2cc(C)c(C)n[nH]2)C1 ZINC000627733175 369086189 /nfs/dbraw/zinc/08/61/89/369086189.db2.gz NAONAMUAGSJBPA-LBPRGKRZSA-N 0 2 288.351 0.878 20 30 CCEDLN C=CCCCNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640336667 376329116 /nfs/dbraw/zinc/32/91/16/376329116.db2.gz JNEXQZMBKDMBSP-UHFFFAOYSA-N 0 2 263.301 0.346 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000574791755 335047596 /nfs/dbraw/zinc/04/75/96/335047596.db2.gz UOQQJMGEIXVESB-SECBINFHSA-N 0 2 299.334 0.530 20 30 CCEDLN Cn1cc(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000048682552 388899005 /nfs/dbraw/zinc/89/90/05/388899005.db2.gz UYCNDGHKDJIYME-UHFFFAOYSA-N 0 2 269.268 0.458 20 30 CCEDLN CC#CCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000156480141 389326099 /nfs/dbraw/zinc/32/60/99/389326099.db2.gz XOBPPDXXDIRWFO-AWEZNQCLSA-N 0 2 263.385 0.638 20 30 CCEDLN Cc1nn(C)c(C)c1OCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000160708470 389397747 /nfs/dbraw/zinc/39/77/47/389397747.db2.gz PSGMAWPHFJBRLS-UHFFFAOYSA-N 0 2 299.294 0.521 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)/C=C/c1[nH+]ccn1CC ZINC000492549063 390118191 /nfs/dbraw/zinc/11/81/91/390118191.db2.gz KLKOMSRREXONAM-AATRIKPKSA-N 0 2 269.326 0.548 20 30 CCEDLN CCCc1nc(=NC(=O)[C@H]([NH3+])CCCC#N)s[n-]1 ZINC000579100306 390140636 /nfs/dbraw/zinc/14/06/36/390140636.db2.gz HRCBRBJGBJHDMM-MRVPVSSYSA-N 0 2 267.358 0.872 20 30 CCEDLN COCc1nc(C(=O)N=c2[nH][nH]c(C)c2C#N)co1 ZINC000578272589 390874448 /nfs/dbraw/zinc/87/44/48/390874448.db2.gz VOWVYYYGFWSALW-UHFFFAOYSA-N 0 2 261.241 0.398 20 30 CCEDLN CC1CC(C#N)(C(=O)NCCCc2n[nH]c(=O)[nH]2)C1 ZINC000532267957 390879065 /nfs/dbraw/zinc/87/90/65/390879065.db2.gz KNICBGULEOCMKN-UHFFFAOYSA-N 0 2 263.301 0.499 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3nnc(C)n3c2)c1C#N ZINC000357236553 144071639 /nfs/dbraw/zinc/07/16/39/144071639.db2.gz CSEVKZPWQMAPGJ-UHFFFAOYSA-N 0 2 281.279 0.615 20 30 CCEDLN CC[C@@H]1C[C@@H](C(=O)N=c2[nH][nH]c(C)c2C#N)CC(=O)N1 ZINC000357235787 144072019 /nfs/dbraw/zinc/07/20/19/144072019.db2.gz WXDWMJDGLHOACN-RKDXNWHRSA-N 0 2 275.312 0.255 20 30 CCEDLN C=C(C)CCNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651835687 411941035 /nfs/dbraw/zinc/94/10/35/411941035.db2.gz WDMLGJXDWSUZQT-UHFFFAOYSA-N 0 2 265.317 0.302 20 30 CCEDLN N#CC1(CNS(=O)(=O)NCC(F)(F)F)CCC1 ZINC000416672894 263744457 /nfs/dbraw/zinc/74/44/57/263744457.db2.gz SEBHSLSJNCADFN-UHFFFAOYSA-N 0 2 271.264 0.667 20 30 CCEDLN C=C[C@H](CO)NC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000356868382 266198713 /nfs/dbraw/zinc/19/87/13/266198713.db2.gz BBQVODYEVLRNDY-SNVBAGLBSA-N 0 2 291.282 0.994 20 30 CCEDLN CC[C@H]1C[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC(=O)N1 ZINC000350009119 288338145 /nfs/dbraw/zinc/33/81/45/288338145.db2.gz POBYANSEMPGMLY-SFYZADRCSA-N 0 2 286.295 0.396 20 30 CCEDLN CC(C)(C)OC(=O)N1CCN(C(=O)CC#N)[C@@H](C#N)C1 ZINC000187709577 327859410 /nfs/dbraw/zinc/85/94/10/327859410.db2.gz PZCHXFOMEJVOBV-JTQLQIEISA-N 0 2 278.312 0.872 20 30 CCEDLN C[C@@H](C#N)N(C)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000297936252 328295001 /nfs/dbraw/zinc/29/50/01/328295001.db2.gz SOOJXKMJCYKWEB-LURJTMIESA-N 0 2 265.235 0.814 20 30 CCEDLN COC(=O)c1ccc(C(=O)NC2=NC(=O)CN2)cc1 ZINC000050208459 328390113 /nfs/dbraw/zinc/39/01/13/328390113.db2.gz YEYGYOCTAFLWKN-UHFFFAOYSA-N 0 2 261.237 0.264 20 30 CCEDLN C=CC[C@@H](CC)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000281858646 328504107 /nfs/dbraw/zinc/50/41/07/328504107.db2.gz YQNZVFYNKJYLNY-SSDOTTSWSA-N 0 2 256.331 0.661 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@H](C)Sc1n[nH]c(=O)[nH]1 ZINC000446082038 330844376 /nfs/dbraw/zinc/84/43/76/330844376.db2.gz XCFZEYYSBKKPPF-YFKPBYRVSA-N 0 2 271.302 0.003 20 30 CCEDLN C=CCC[C@@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000455125098 331161199 /nfs/dbraw/zinc/16/11/99/331161199.db2.gz AAMYMNBATHVVTL-JTQLQIEISA-N 0 2 281.360 0.904 20 30 CCEDLN C=C(C)COCCNC(=O)N=c1nc(C)n(C)[nH]1 ZINC000455507017 331171198 /nfs/dbraw/zinc/17/11/98/331171198.db2.gz CTNBCYMKKDJTDK-UHFFFAOYSA-N 0 2 253.306 0.260 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000351256583 527088401 /nfs/dbraw/zinc/08/84/01/527088401.db2.gz UTOGQYNKQHRENH-VIFPVBQESA-N 0 2 267.333 0.514 20 30 CCEDLN COCC#CC[N@@H+]1CCC[C@H](c2n[nH]c(=O)[n-]2)C1 ZINC000676989626 545356135 /nfs/dbraw/zinc/35/61/35/545356135.db2.gz JIKLZFBEDZMVSW-JTQLQIEISA-N 0 2 250.302 0.340 20 30 CCEDLN COCC#CC[N@H+]1CCC[C@H](c2n[nH]c(=O)[n-]2)C1 ZINC000676989626 545356136 /nfs/dbraw/zinc/35/61/36/545356136.db2.gz JIKLZFBEDZMVSW-JTQLQIEISA-N 0 2 250.302 0.340 20 30 CCEDLN COC[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)OC ZINC000777870624 581137941 /nfs/dbraw/zinc/13/79/41/581137941.db2.gz VEQKYOZXDLNELQ-YRVKEHPISA-N 0 2 282.252 0.907 20 30 CCEDLN COC[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)OC ZINC000777870621 581137988 /nfs/dbraw/zinc/13/79/88/581137988.db2.gz VEQKYOZXDLNELQ-FYTLYHSASA-N 0 2 282.252 0.907 20 30 CCEDLN C[C@@H]1C[N@@H+](CC(=O)NCCC#N)C[C@H](C)N1C(=O)[O-] ZINC000739167272 581188124 /nfs/dbraw/zinc/18/81/24/581188124.db2.gz ABALFVYHLHLLOG-AOOOYVTPSA-N 0 2 268.317 0.089 20 30 CCEDLN C[C@@H]1C[N@H+](CC(=O)NCCC#N)C[C@H](C)N1C(=O)[O-] ZINC000739167272 581188125 /nfs/dbraw/zinc/18/81/25/581188125.db2.gz ABALFVYHLHLLOG-AOOOYVTPSA-N 0 2 268.317 0.089 20 30 CCEDLN CCn1cc(CC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cn1 ZINC000781515469 581271177 /nfs/dbraw/zinc/27/11/77/581271177.db2.gz BMIDUBWRDBKZDF-LLVKDONJSA-N 0 2 285.307 0.771 20 30 CCEDLN Nc1ncc(C=[NH+]Nc2ccc(C(=O)[O-])cn2)cn1 ZINC000781596978 581272759 /nfs/dbraw/zinc/27/27/59/581272759.db2.gz PAEDMSREKLSVIH-UHFFFAOYSA-N 0 2 258.241 0.598 20 30 CCEDLN C#CCNC(=O)[C@H](C)[NH+]1C[C@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738462265 581334650 /nfs/dbraw/zinc/33/46/50/581334650.db2.gz XWNBKPHWVWFZLL-DCAQKATOSA-N 0 2 267.329 0.197 20 30 CCEDLN C#CCCCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730691529 581726656 /nfs/dbraw/zinc/72/66/56/581726656.db2.gz YBRKXKBGFBXSTM-UHFFFAOYSA-N 0 2 260.253 0.028 20 30 CCEDLN Cn1cc(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cn1 ZINC000770729778 581765026 /nfs/dbraw/zinc/76/50/26/581765026.db2.gz FUZKCFFXZJHSCD-LLVKDONJSA-N 0 2 285.307 0.678 20 30 CCEDLN CN(CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C)C(=O)C1CC1 ZINC000759460331 581799962 /nfs/dbraw/zinc/79/99/62/581799962.db2.gz ZBKASSURJRHLJJ-JTQLQIEISA-N 0 2 288.307 0.180 20 30 CCEDLN C=CCN(C(=O)C[C@@H]1SC(=N)NC1=O)C1CC1 ZINC000772896107 581897289 /nfs/dbraw/zinc/89/72/89/581897289.db2.gz QVGLEEAPRPGQRO-QMMMGPOBSA-N 0 2 253.327 0.720 20 30 CCEDLN N#CC(C(=O)Nc1ccccn1)=C(O)c1ncccn1 ZINC000750800919 582059631 /nfs/dbraw/zinc/05/96/31/582059631.db2.gz IXLGUZXRZWTXKM-VIFPVBQESA-N 0 2 267.248 0.833 20 30 CCEDLN CC[S@](C)(=O)=NS(=O)(=O)N[C@H](C#N)CC(C)C ZINC000906061057 616022914 /nfs/dbraw/zinc/02/29/14/616022914.db2.gz NUGGSRWWGTXRIR-FVMDXXJSSA-N 0 2 281.403 0.877 20 30 CCEDLN C#CCSCC(=O)NOCCN1CCCC1=O ZINC000898939873 613013090 /nfs/dbraw/zinc/01/30/90/613013090.db2.gz XZDDAELMUFCGFE-UHFFFAOYSA-N 0 2 256.327 0.023 20 30 CCEDLN C#CCOCCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843878095 612977977 /nfs/dbraw/zinc/97/79/77/612977977.db2.gz LIQRVHSOYQPHRB-SNVBAGLBSA-N 0 2 278.312 0.256 20 30 CCEDLN C#CC[C@@H](COC)NS(=O)(=O)N=S(=O)(CC)CC ZINC000867568096 613038281 /nfs/dbraw/zinc/03/82/81/613038281.db2.gz FQLSFGUQLDDQIJ-JTQLQIEISA-N 0 2 296.414 0.367 20 30 CCEDLN C#CC[C@@H]1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000862565455 613045349 /nfs/dbraw/zinc/04/53/49/613045349.db2.gz SJHBYWAZENXAKH-BDAKNGLRSA-N 0 2 265.338 0.415 20 30 CCEDLN C#C[C@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000848286426 613156576 /nfs/dbraw/zinc/15/65/76/613156576.db2.gz FVCYQFVJGOONKD-IUCAKERBSA-N 0 2 265.338 0.415 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910294362 613356096 /nfs/dbraw/zinc/35/60/96/613356096.db2.gz QDHSMCYJVLPTSJ-CMPLNLGQSA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(C)C[C@H](NC(C)=O)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000849962691 613359674 /nfs/dbraw/zinc/35/96/74/613359674.db2.gz UGEIFUKRYZCGAK-QMMMGPOBSA-N 0 2 268.273 0.024 20 30 CCEDLN C=C[C@H](C)ONC(=O)CSCC(=O)N1CCOCC1 ZINC000846541404 613484131 /nfs/dbraw/zinc/48/41/31/613484131.db2.gz GYFWSMNZCLTRCV-JTQLQIEISA-N 0 2 288.369 0.201 20 30 CCEDLN C=CCCSCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000855384249 613582698 /nfs/dbraw/zinc/58/26/98/613582698.db2.gz BRWMHAXSTSZLRP-QMMMGPOBSA-N 0 2 287.410 0.968 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC000909713020 613585071 /nfs/dbraw/zinc/58/50/71/613585071.db2.gz CWBGUKQIEIPBDG-WDEREUQCSA-N 0 2 286.397 0.959 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000909514390 613643883 /nfs/dbraw/zinc/64/38/83/613643883.db2.gz GIZKNWCMPHBNLW-JTQLQIEISA-N 0 2 263.297 0.545 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C)C(=O)[O-] ZINC000909771586 613882535 /nfs/dbraw/zinc/88/25/35/613882535.db2.gz OPVLYASNOAQDQV-MXWKQRLJSA-N 0 2 293.323 0.296 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+](C)CC(=O)[O-] ZINC000819883364 614286529 /nfs/dbraw/zinc/28/65/29/614286529.db2.gz SQHUYDBEDWQPFM-SKDRFNHKSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)[O-] ZINC000819883364 614286530 /nfs/dbraw/zinc/28/65/30/614286530.db2.gz SQHUYDBEDWQPFM-SKDRFNHKSA-N 0 2 255.318 0.446 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000820332750 615064527 /nfs/dbraw/zinc/06/45/27/615064527.db2.gz HTKKYKOJXCXHQO-VXGBXAGGSA-N 0 2 281.356 0.934 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000820332750 615064528 /nfs/dbraw/zinc/06/45/28/615064528.db2.gz HTKKYKOJXCXHQO-VXGBXAGGSA-N 0 2 281.356 0.934 20 30 CCEDLN CCc1ccc(C#CC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000815745784 615660432 /nfs/dbraw/zinc/66/04/32/615660432.db2.gz NAXFPPBGGAZZRD-UHFFFAOYSA-N 0 2 270.292 0.741 20 30 CCEDLN COCC(C)=CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000845491832 616372102 /nfs/dbraw/zinc/37/21/02/616372102.db2.gz RDHZJSHSKSFROZ-ZKXNXJMVSA-N 0 2 261.281 0.904 20 30 CCEDLN N#CCN[C@@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000968752423 650027768 /nfs/dbraw/zinc/02/77/68/650027768.db2.gz NFGAXCYFAXPDKG-RNFRBKRXSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN[C@@H]1CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC000968752423 650027769 /nfs/dbraw/zinc/02/77/69/650027769.db2.gz NFGAXCYFAXPDKG-RNFRBKRXSA-N 0 2 253.199 0.601 20 30 CCEDLN O=C1NC(=O)C(=NNCc2ccc(Cl)cc2)C(=O)N1 ZINC000814223713 641060436 /nfs/dbraw/zinc/06/04/36/641060436.db2.gz MMSUPBVVNBWXEQ-UHFFFAOYSA-N 0 2 280.671 0.152 20 30 CCEDLN C[C@@]1(NC(=O)C(F)(F)F)CCN(c2cc(C#N)cnn2)C1 ZINC000866283696 645512811 /nfs/dbraw/zinc/51/28/11/645512811.db2.gz ZPIXIYKUOISTEA-LLVKDONJSA-N 0 2 299.256 0.996 20 30 CCEDLN CC[C@@]1(C)CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001120909999 798960217 /nfs/dbraw/zinc/96/02/17/798960217.db2.gz JMFIKMXHKAPNMS-ZDUSSCGKSA-N 0 2 262.313 0.572 20 30 CCEDLN Cn1c(=O)[nH]c(NCC(F)(F)C(F)F)c(C#N)c1=O ZINC001120949308 798967899 /nfs/dbraw/zinc/96/78/99/798967899.db2.gz NWACRAKHMSPWQL-UHFFFAOYSA-N 0 2 280.181 0.258 20 30 CCEDLN CC(C)(C#N)CC(=O)NCCc1n[nH]c(=S)o1 ZINC001138524798 799737574 /nfs/dbraw/zinc/73/75/74/799737574.db2.gz JAPSOZYCZZKZMY-UHFFFAOYSA-N 0 2 254.315 0.957 20 30 CCEDLN N#C[C@@H]1CN(Cc2cccc(-c3nn[nH]n3)c2)CCC1=O ZINC001139853095 799848597 /nfs/dbraw/zinc/84/85/97/799848597.db2.gz DPDRHXXLBRMYPF-GFCCVEGCSA-N 0 2 282.307 0.781 20 30 CCEDLN Cn1[nH]cnc1=NC(=O)c1cc(=O)c2cc(C#N)ccc2[nH]1 ZINC001154551980 800798459 /nfs/dbraw/zinc/79/84/59/800798459.db2.gz AXNOJQPBQFAKJU-UHFFFAOYSA-N 0 2 294.274 0.202 20 30 CCEDLN N#Cc1ccc2[nH]c(C(=O)NCc3n[nH]c(=O)[nH]3)cc2c1 ZINC001156461771 801170185 /nfs/dbraw/zinc/17/01/85/801170185.db2.gz ZJTVEXVJCREYAV-UHFFFAOYSA-N 0 2 282.263 0.793 20 30 CCEDLN C=CC[N@H+]1C[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001075693549 813336956 /nfs/dbraw/zinc/33/69/56/813336956.db2.gz PAWMFWNVOYAXNF-WDEREUQCSA-N 0 2 276.340 0.756 20 30 CCEDLN C=CC[N@@H+]1C[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001075693549 813336962 /nfs/dbraw/zinc/33/69/62/813336962.db2.gz PAWMFWNVOYAXNF-WDEREUQCSA-N 0 2 276.340 0.756 20 30 CCEDLN C=CCCO[C@@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001224342992 805027747 /nfs/dbraw/zinc/02/77/47/805027747.db2.gz WPZXCFPOXSQZMB-NSHDSACASA-N 0 2 279.358 0.168 20 30 CCEDLN C#C[C@H](Oc1nc2nc[nH]c2c(=S)[nH]1)C(=O)OCC ZINC001226787519 805282066 /nfs/dbraw/zinc/28/20/66/805282066.db2.gz ZZQHNTKKZIGYEP-LURJTMIESA-N 0 2 278.293 0.585 20 30 CCEDLN C=C[C@H](Oc1[nH]c(=O)nc2cccnc21)C(=O)OC ZINC001228005725 805407225 /nfs/dbraw/zinc/40/72/25/805407225.db2.gz UFILITHQVKFTTE-QMMMGPOBSA-N 0 2 261.237 0.837 20 30 CCEDLN C#C[C@H](Oc1[nH]c(=O)nc2ncn(C)c21)C(=O)OCC ZINC001228673051 805468224 /nfs/dbraw/zinc/46/82/24/805468224.db2.gz DXAGLPMEDKQFPB-ZETCQYMHSA-N 0 2 276.252 0.013 20 30 CCEDLN Cn1cnc2nc(=O)[nH]c(O[C@@H]3CCN(CC#N)C3)c21 ZINC001228675808 805468247 /nfs/dbraw/zinc/46/82/47/805468247.db2.gz YFHGHLHTQCOMQG-MRVPVSSYSA-N 0 2 274.284 0.046 20 30 CCEDLN COC(=O)CS(=O)(=O)Nc1ncc(C#N)cc1Cl ZINC001259017839 808718634 /nfs/dbraw/zinc/71/86/34/808718634.db2.gz FWEBOYAFUXTGMN-UHFFFAOYSA-N 0 2 289.700 0.521 20 30 CCEDLN C=CC[C@H](NC(=O)C[C@@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001261514896 809005398 /nfs/dbraw/zinc/00/53/98/809005398.db2.gz QSIWGICVRXYQMM-ZJUUUORDSA-N 0 2 251.286 0.980 20 30 CCEDLN C=CC[N@@H+](C)CCN(C)C(=O)CCc1c[nH]c[nH+]1 ZINC001268238769 812405128 /nfs/dbraw/zinc/40/51/28/812405128.db2.gz KXZLBZYFYCRKPT-UHFFFAOYSA-N 0 2 250.346 0.919 20 30 CCEDLN C#CC[N@H+]1CC[C@H](CNC(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC001028638267 813087622 /nfs/dbraw/zinc/08/76/22/813087622.db2.gz FEZINKALTUJWJM-ZIAGYGMSSA-N 0 2 286.379 0.517 20 30 CCEDLN C#CCCN1CC(O)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001271288942 814367475 /nfs/dbraw/zinc/36/74/75/814367475.db2.gz BRBDHXMZSAYDCL-QMMMGPOBSA-N 0 2 282.237 0.073 20 30 CCEDLN Cc1ccc(NC(=[NH2+])N2CC[NH+](C)CC2)c(C#N)n1 ZINC001168736473 818548562 /nfs/dbraw/zinc/54/85/62/818548562.db2.gz HOQYLGCUWBIMMF-UHFFFAOYSA-N 0 2 258.329 0.856 20 30 CCEDLN C[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1NCC#N ZINC001082525508 820994339 /nfs/dbraw/zinc/99/43/39/820994339.db2.gz UNQCISFHFYNKRW-PRJMDXOYSA-N 0 2 267.226 0.847 20 30 CCEDLN C[C@@H]1CN(C(=O)[C@H](F)C(F)(F)F)C[C@H]1NCC#N ZINC001082525508 820994349 /nfs/dbraw/zinc/99/43/49/820994349.db2.gz UNQCISFHFYNKRW-PRJMDXOYSA-N 0 2 267.226 0.847 20 30 CCEDLN C#CCC[N@H+]1CC[C@@H]2CN(C(=O)Cn3cc[nH+]c3)[C@@H]2C1 ZINC001084866296 821414381 /nfs/dbraw/zinc/41/43/81/821414381.db2.gz KOOYPHABCDYFMX-ZIAGYGMSSA-N 0 2 272.352 0.439 20 30 CCEDLN C=C[C@@H](CC)CC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113246760 837065893 /nfs/dbraw/zinc/06/58/93/837065893.db2.gz UEEDNTFZJLJVDR-NSHDSACASA-N 0 2 293.371 0.757 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(C)nc(OC)c1C#N ZINC001170365959 837311400 /nfs/dbraw/zinc/31/14/00/837311400.db2.gz FRYPWSAAGPOZAS-SECBINFHSA-N 0 2 275.268 0.532 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nc(C)nc(OC)c1C#N ZINC001170365959 837311408 /nfs/dbraw/zinc/31/14/08/837311408.db2.gz FRYPWSAAGPOZAS-SECBINFHSA-N 0 2 275.268 0.532 20 30 CCEDLN C=CCCn1cc(C(=O)N[C@@H](C)c2nn(C)cc2O)nn1 ZINC001179925880 843080877 /nfs/dbraw/zinc/08/08/77/843080877.db2.gz BJYIAPJPESRLIO-VIFPVBQESA-N 0 2 290.327 0.784 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccoc2)CCC1=O ZINC001188595057 844930763 /nfs/dbraw/zinc/93/07/63/844930763.db2.gz AYTPZFBIBXKGNU-MRVPVSSYSA-N 0 2 254.267 0.383 20 30 CCEDLN COC(=O)[C@H](CS)NC(=O)c1c(F)ccc(F)c1O ZINC001192716632 845901412 /nfs/dbraw/zinc/90/14/12/845901412.db2.gz WAXWXMGJPDNYBJ-ZETCQYMHSA-N 0 2 291.275 0.872 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)CC2CCC2)CCC1=O ZINC001193499018 846093134 /nfs/dbraw/zinc/09/31/34/846093134.db2.gz PRYWTGRPIGWBTN-JTQLQIEISA-N 0 2 256.327 0.531 20 30 CCEDLN Cn1cnc(NS(=O)(=O)Cc2cccnc2)c1C#N ZINC001197430720 846910446 /nfs/dbraw/zinc/91/04/46/846910446.db2.gz QTJILMUWSCKQBX-UHFFFAOYSA-N 0 2 277.309 0.629 20 30 CCEDLN CN1CCO[C@H]2CN(C(=O)c3cccc(C#N)c3O)C[C@@H]21 ZINC001275734913 848804246 /nfs/dbraw/zinc/80/42/46/848804246.db2.gz UFVDNFCKMZJPBR-STQMWFEESA-N 0 2 287.319 0.419 20 30 CCEDLN CC#CC[N@@H+]1CCC2(CN(C(=O)c3[nH]nc(C)c3[O-])C2)C1 ZINC001072628249 854431783 /nfs/dbraw/zinc/43/17/83/854431783.db2.gz MRQOUVGJMFEDRD-UHFFFAOYSA-N 0 2 288.351 0.595 20 30 CCEDLN CC#CC[N@H+]1CCC2(CN(C(=O)c3[nH]nc(C)c3[O-])C2)C1 ZINC001072628249 854431784 /nfs/dbraw/zinc/43/17/84/854431784.db2.gz MRQOUVGJMFEDRD-UHFFFAOYSA-N 0 2 288.351 0.595 20 30 CCEDLN N#CCN1CCC[C@H]1CNC(=O)C(F)C(F)(F)F ZINC001481040904 892107302 /nfs/dbraw/zinc/10/73/02/892107302.db2.gz ZGTFALCGQJZZGY-JGVFFNPUSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN1CCC[C@H]1CNC(=O)[C@@H](F)C(F)(F)F ZINC001481040904 892107311 /nfs/dbraw/zinc/10/73/11/892107311.db2.gz ZGTFALCGQJZZGY-JGVFFNPUSA-N 0 2 267.226 0.991 20 30 CCEDLN CC#CCN1CCOC[C@H]1CNC(=O)C(F)C(F)(F)F ZINC001484593490 896491540 /nfs/dbraw/zinc/49/15/40/896491540.db2.gz NPRCDKUKBDANPW-NXEZZACHSA-N 0 2 296.264 0.727 20 30 CCEDLN CC#CCN1CCOC[C@H]1CNC(=O)[C@@H](F)C(F)(F)F ZINC001484593490 896491546 /nfs/dbraw/zinc/49/15/46/896491546.db2.gz NPRCDKUKBDANPW-NXEZZACHSA-N 0 2 296.264 0.727 20 30 CCEDLN Cc1ccc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001412869358 902321279 /nfs/dbraw/zinc/32/12/79/902321279.db2.gz KJGKURBHAGXUNM-UHFFFAOYSA-N 0 2 270.292 0.866 20 30 CCEDLN C=C1C[C@H]2CC[C@@H](C1)N2c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337220394 921219911 /nfs/dbraw/zinc/21/99/11/921219911.db2.gz LDHTXPMNJQCAEJ-AOOOYVTPSA-N 0 2 272.308 0.633 20 30 CCEDLN C[C@@H](C#N)C(=O)N[C@H]1C[C@@H](CNC(=O)c2[nH]ncc2F)C1 ZINC001384562818 908256539 /nfs/dbraw/zinc/25/65/39/908256539.db2.gz IUZLYWNMMGAOAH-XHNCKOQMSA-N 0 2 293.302 0.333 20 30 CCEDLN C[C@@H](C[N@H+](C)Cc1n[nH]c(=O)[n-]1)NC(=O)C#CC(C)(C)C ZINC001322156481 911683063 /nfs/dbraw/zinc/68/30/63/911683063.db2.gz JYRBOENJGVEMHX-JTQLQIEISA-N 0 2 293.371 0.496 20 30 CCEDLN C[C@@H](C[N@@H+](C)Cc1n[nH]c(=O)[n-]1)NC(=O)C#CC(C)(C)C ZINC001322156481 911683066 /nfs/dbraw/zinc/68/30/66/911683066.db2.gz JYRBOENJGVEMHX-JTQLQIEISA-N 0 2 293.371 0.496 20 30 CCEDLN C=C(CO)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC001339549748 921758444 /nfs/dbraw/zinc/75/84/44/921758444.db2.gz RVQXRXWHZJIFMF-UHFFFAOYSA-N 0 2 279.321 0.904 20 30 CCEDLN C=CC[N@@H+](CCOC)Cc1cc(C(=O)[O-])nn1C ZINC001329825737 916208020 /nfs/dbraw/zinc/20/80/20/916208020.db2.gz MFASAWAHAQBIGZ-UHFFFAOYSA-N 0 2 253.302 0.753 20 30 CCEDLN C=CC[N@H+](CCOC)Cc1cc(C(=O)[O-])nn1C ZINC001329825737 916208040 /nfs/dbraw/zinc/20/80/40/916208040.db2.gz MFASAWAHAQBIGZ-UHFFFAOYSA-N 0 2 253.302 0.753 20 30 CCEDLN C=CC[C@@H](NC(=O)/C=C(\C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001332135880 917895139 /nfs/dbraw/zinc/89/51/39/917895139.db2.gz MOBRTMUGIBQHPK-LMMOQWNQSA-N 0 2 282.340 0.410 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC001332613867 918311195 /nfs/dbraw/zinc/31/11/95/918311195.db2.gz OMXYVMNXGIEJJE-ZJUUUORDSA-N 0 2 263.297 0.591 20 30 CCEDLN Cc1nn(C)cc1CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001344466921 923610950 /nfs/dbraw/zinc/61/09/50/923610950.db2.gz RPXYPSNIGYWPIU-LLVKDONJSA-N 0 2 285.307 0.596 20 30 CCEDLN C[C@@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@H]1C ZINC001348063533 924588850 /nfs/dbraw/zinc/58/88/50/924588850.db2.gz QUZPOCOLCAGLMI-RKDXNWHRSA-N 0 2 262.313 0.428 20 30 CCEDLN N#Cc1cscc1C(=O)NCC1=NC(=O)CC(=O)N1 ZINC001362721318 928408187 /nfs/dbraw/zinc/40/81/87/928408187.db2.gz TXMXHYDZPXKKAR-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN N#Cc1cscc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001362721318 928408194 /nfs/dbraw/zinc/40/81/94/928408194.db2.gz TXMXHYDZPXKKAR-UHFFFAOYSA-N 0 2 276.277 0.751 20 30 CCEDLN CO[C@@H]1CCCC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363743520 929539574 /nfs/dbraw/zinc/53/95/74/929539574.db2.gz JUSCICMYYXOGFK-NXEZZACHSA-N 0 2 278.312 0.315 20 30 CCEDLN CC(C)c1cc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)on1 ZINC001363744735 929541454 /nfs/dbraw/zinc/54/14/54/929541454.db2.gz VCQIOZLFSNFVME-UHFFFAOYSA-N 0 2 289.295 0.669 20 30 CCEDLN C[N@@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@H]1CCC[C@H]1C#N ZINC001604101981 972503747 /nfs/dbraw/zinc/50/37/47/972503747.db2.gz FPSUHICNZYIEQL-GARJFASQSA-N 0 2 265.313 0.296 20 30 CCEDLN C[N@H+]([C@@H]1CCN(CC(=O)[O-])C1=O)[C@H]1CCC[C@H]1C#N ZINC001604101981 972503750 /nfs/dbraw/zinc/50/37/50/972503750.db2.gz FPSUHICNZYIEQL-GARJFASQSA-N 0 2 265.313 0.296 20 30 CCEDLN CC(C)CC[N@H+](CCC#N)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC001588868017 962037546 /nfs/dbraw/zinc/03/75/46/962037546.db2.gz SJAWYGLBEHKKJF-GFCCVEGCSA-N 0 2 281.356 0.934 20 30 CCEDLN CC(C)CC[N@@H+](CCC#N)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC001588868017 962037559 /nfs/dbraw/zinc/03/75/59/962037559.db2.gz SJAWYGLBEHKKJF-GFCCVEGCSA-N 0 2 281.356 0.934 20 30 CCEDLN C#CCOCC[N@H+]1CCN(CCC(=O)[O-])C[C@H]1C ZINC001588491128 983535018 /nfs/dbraw/zinc/53/50/18/983535018.db2.gz DQRRTZRCPBWUEN-GFCCVEGCSA-N 0 2 254.330 0.117 20 30 CCEDLN C#CCOCC[N@@H+]1CCN(CCC(=O)[O-])C[C@H]1C ZINC001588491128 983535019 /nfs/dbraw/zinc/53/50/19/983535019.db2.gz DQRRTZRCPBWUEN-GFCCVEGCSA-N 0 2 254.330 0.117 20 30 CCEDLN C#CCn1ccc(C[N@@H+](C/C=C(\C)C(=O)[O-])CCOC)n1 ZINC001588509424 983553028 /nfs/dbraw/zinc/55/30/28/983553028.db2.gz DEIPBMAZBXBERC-WLRTZDKTSA-N 0 2 291.351 0.996 20 30 CCEDLN C#CCn1ccc(C[N@H+](C/C=C(\C)C(=O)[O-])CCOC)n1 ZINC001588509424 983553031 /nfs/dbraw/zinc/55/30/31/983553031.db2.gz DEIPBMAZBXBERC-WLRTZDKTSA-N 0 2 291.351 0.996 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662822 983792142 /nfs/dbraw/zinc/79/21/42/983792142.db2.gz HWLVWQYTTZWAFZ-HTQZYQBOSA-N 0 2 252.274 0.329 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662822 983792144 /nfs/dbraw/zinc/79/21/44/983792144.db2.gz HWLVWQYTTZWAFZ-HTQZYQBOSA-N 0 2 252.274 0.329 20 30 CCEDLN CC#CC[NH2+]Cc1cn(C[C@H]2CC(C(=O)[O-])=C(C)O2)nn1 ZINC001588932574 984609372 /nfs/dbraw/zinc/60/93/72/984609372.db2.gz YVZWNHDMECTGBB-GFCCVEGCSA-N 0 2 290.323 0.539 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2ccc(C#N)c(C)n2)n1C ZINC000600669226 362028828 /nfs/dbraw/zinc/02/88/28/362028828.db2.gz WXKORSNPGUMWFO-UHFFFAOYSA-N 0 2 291.336 0.526 20 30 CCEDLN CCC(=O)N[C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000604437800 363196404 /nfs/dbraw/zinc/19/64/04/363196404.db2.gz HXRPREIUJHKBBU-ZCFIWIBFSA-N 0 2 260.257 0.006 20 30 CCEDLN N#Cc1nc(NC(=O)CC(=O)NCC2CC2)[nH]c1C#N ZINC000427942890 235387690 /nfs/dbraw/zinc/38/76/90/235387690.db2.gz BQYWKPHBOBUYLF-UHFFFAOYSA-N 0 2 272.268 0.008 20 30 CCEDLN N#Cc1nc(NC(=O)CCN2CCCC2=O)[nH]c1C#N ZINC000609043961 363471977 /nfs/dbraw/zinc/47/19/77/363471977.db2.gz KOGWDROVUHJZMK-UHFFFAOYSA-N 0 2 272.268 0.104 20 30 CCEDLN N#Cc1c(NCc2n[nH]c(=O)[nH]2)nc2ccccn21 ZINC000360113964 356949277 /nfs/dbraw/zinc/94/92/77/356949277.db2.gz SWLJWOSJPWJSLZ-UHFFFAOYSA-N 0 2 255.241 0.642 20 30 CCEDLN C#C[C@@H](NC(=O)N=c1nc2n([nH]1)CCCC2)C(C)C ZINC000491338265 358293334 /nfs/dbraw/zinc/29/33/34/358293334.db2.gz HKIFCDANWJBXOH-SNVBAGLBSA-N 0 2 261.329 0.816 20 30 CCEDLN CC(=O)N1CC[C@@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)C1 ZINC000580793415 359095853 /nfs/dbraw/zinc/09/58/53/359095853.db2.gz GGVUTNJIXCFPQF-SNVBAGLBSA-N 0 2 287.323 0.388 20 30 CCEDLN COC(=O)c1ccc(=NCC2CCN(CC#N)CC2)[nH]n1 ZINC000610953758 363638067 /nfs/dbraw/zinc/63/80/67/363638067.db2.gz IVWXBRTZVXMLMG-UHFFFAOYSA-N 0 2 289.339 0.333 20 30 CCEDLN CC#CC[C@@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000592922723 359982640 /nfs/dbraw/zinc/98/26/40/359982640.db2.gz CTGRLSMTYCHDHE-VIFPVBQESA-N 0 2 278.264 0.805 20 30 CCEDLN N#CC1(c2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)CC1 ZINC000611479040 363721129 /nfs/dbraw/zinc/72/11/29/363721129.db2.gz DKLDPMXJCHPCLR-UHFFFAOYSA-N 0 2 283.291 0.995 20 30 CCEDLN C[C@@H](C#N)N(Cc1cc(=O)n2[nH]ccc2n1)C1CC1 ZINC000595712205 360626630 /nfs/dbraw/zinc/62/66/30/360626630.db2.gz HXDRZLISXOGTNB-VIFPVBQESA-N 0 2 257.297 0.899 20 30 CCEDLN C[C@]1(C#N)CCN(Cc2cc(=O)n3[nH]ccc3n2)C1 ZINC000595841242 360676741 /nfs/dbraw/zinc/67/67/41/360676741.db2.gz UIHUWRRNXSFETJ-CYBMUJFWSA-N 0 2 257.297 0.758 20 30 CCEDLN COCCN(CCC#N)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000612347065 363889688 /nfs/dbraw/zinc/88/96/88/363889688.db2.gz CJIGZJOZSBSVND-UHFFFAOYSA-N 0 2 294.359 0.849 20 30 CCEDLN CC(C)c1nnc(Cn2c(=O)[nH]cc(C#N)c2=O)s1 ZINC000567859680 291526320 /nfs/dbraw/zinc/52/63/20/291526320.db2.gz KQPXTMHEQGTXBF-UHFFFAOYSA-N 0 2 277.309 0.431 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1CC(=O)N(C2CC2)C1 ZINC000574791758 335047569 /nfs/dbraw/zinc/04/75/69/335047569.db2.gz UOQQJMGEIXVESB-VIFPVBQESA-N 0 2 299.334 0.530 20 30 CCEDLN C#CC[N@H+](C)CCCNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000292742250 388954446 /nfs/dbraw/zinc/95/44/46/388954446.db2.gz IZBICISSMXHFNO-UHFFFAOYSA-N 0 2 273.344 0.313 20 30 CCEDLN CCc1cnc(NC(=O)C(=O)NC[C@H](C)C#N)s1 ZINC000190682761 388997471 /nfs/dbraw/zinc/99/74/71/388997471.db2.gz SFMCXZYNUZITRQ-SSDOTTSWSA-N 0 2 266.326 0.920 20 30 CCEDLN C[C@@H]1CCN(S(=O)(=O)CC2(C#N)CC2)[C@@H]1CO ZINC000190686792 388997942 /nfs/dbraw/zinc/99/79/42/388997942.db2.gz JKKNGBKWPXBMLO-NXEZZACHSA-N 0 2 258.343 0.323 20 30 CCEDLN CC[C@](C)(C#N)C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000354337264 389020828 /nfs/dbraw/zinc/02/08/28/389020828.db2.gz UXYCIBBIEHMLIX-LLVKDONJSA-N 0 2 251.290 0.499 20 30 CCEDLN N#Cc1nc(NC(=O)C(=O)c2ccccc2)[nH]c1C#N ZINC000194928074 389111075 /nfs/dbraw/zinc/11/10/75/389111075.db2.gz YNCUPGHBMSCIMH-UHFFFAOYSA-N 0 2 265.232 0.974 20 30 CCEDLN Cc1cnc(C(=O)N=c2ccn(CCC#N)[nH]2)c(O)c1 ZINC000342644003 389234695 /nfs/dbraw/zinc/23/46/95/389234695.db2.gz YNYRKQJNWNFSCR-UHFFFAOYSA-N 0 2 271.280 0.880 20 30 CCEDLN Cc1cnn(C)c1S(=O)(=O)Nc1ccc(C#N)cn1 ZINC000350142916 389491686 /nfs/dbraw/zinc/49/16/86/389491686.db2.gz KYYXVSYCCNLDKA-UHFFFAOYSA-N 0 2 277.309 0.218 20 30 CCEDLN COCCNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000349818259 389440845 /nfs/dbraw/zinc/44/08/45/389440845.db2.gz AOPANEIQSKBNIL-UHFFFAOYSA-N 0 2 267.310 0.757 20 30 CCEDLN N#Cc1ccc(CNC(=O)CSc2n[nH]c(=O)[nH]2)cc1 ZINC000350768224 389541710 /nfs/dbraw/zinc/54/17/10/389541710.db2.gz ONPWKYKAHKAZJB-UHFFFAOYSA-N 0 2 289.320 0.790 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cc([N+](=O)[O-])cnc2C)c1C#N ZINC000431670854 389864190 /nfs/dbraw/zinc/86/41/90/389864190.db2.gz AUWFCOYJVHFCAX-UHFFFAOYSA-N 0 2 286.251 0.876 20 30 CCEDLN C[C@H](CN(C)C(=O)c1ccc(C#N)c(O)c1)c1nn[nH]n1 ZINC000442814757 389864362 /nfs/dbraw/zinc/86/43/62/389864362.db2.gz VLKBTRKPTOSLLU-MRVPVSSYSA-N 0 2 286.295 0.653 20 30 CCEDLN C=CCn1cc(C(=O)N=c2cc(C)c(C)n[nH]2)nn1 ZINC000648289408 390353474 /nfs/dbraw/zinc/35/34/74/390353474.db2.gz LNOHBRYHKGQIKP-UHFFFAOYSA-N 0 2 258.285 0.545 20 30 CCEDLN CC(C)(C)C[N@H+](CCC#N)CC(=O)NCC(=O)[O-] ZINC000736260389 581725453 /nfs/dbraw/zinc/72/54/53/581725453.db2.gz BFRZGYMEYQEATP-UHFFFAOYSA-N 0 2 255.318 0.449 20 30 CCEDLN CC(C)(C)C[N@@H+](CCC#N)CC(=O)NCC(=O)[O-] ZINC000736260389 581725457 /nfs/dbraw/zinc/72/54/57/581725457.db2.gz BFRZGYMEYQEATP-UHFFFAOYSA-N 0 2 255.318 0.449 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1NC(=O)N=c1cc(C)c(C)n[nH]1 ZINC000652533124 412067974 /nfs/dbraw/zinc/06/79/74/412067974.db2.gz XZPDGLPZWRVBSQ-MNOVXSKESA-N 0 2 262.313 0.980 20 30 CCEDLN N#C[C@@H]1CN(C(=O)N=c2ccc(C3CC3)n[nH]2)CCO1 ZINC000333253438 228194773 /nfs/dbraw/zinc/19/47/73/228194773.db2.gz YXOSHMQQBIQAAF-SNVBAGLBSA-N 0 2 273.296 0.532 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CC(C)(C#N)C1 ZINC000280378226 263060846 /nfs/dbraw/zinc/06/08/46/263060846.db2.gz FJQGXRNTLJBTMX-UHFFFAOYSA-N 0 2 277.246 0.816 20 30 CCEDLN C=CCN(CCC#N)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000293968045 263153530 /nfs/dbraw/zinc/15/35/30/263153530.db2.gz WQTYHDKXAVPBBE-UHFFFAOYSA-N 0 2 267.314 0.118 20 30 CCEDLN CN(C)C(=O)CCNC([O-])=[NH+]C[C@H]1CCc2[nH+]ccn2C1 ZINC000330962125 264089230 /nfs/dbraw/zinc/08/92/30/264089230.db2.gz KBRXQJHGCYIALZ-LLVKDONJSA-N 0 2 293.371 0.427 20 30 CCEDLN C[N@H+](CCCN1CC[NH+](C)CC1)C[C@@H](C#N)CCC#N ZINC000182959814 329245935 /nfs/dbraw/zinc/24/59/35/329245935.db2.gz CCIJNZVFFBPNTL-OAHLLOKOSA-N 0 2 277.416 0.999 20 30 CCEDLN C=CCn1c(=[NH2+])[n-]nc1SCc1ccnc(OC)n1 ZINC000450795631 331000065 /nfs/dbraw/zinc/00/00/65/331000065.db2.gz UKMDTYRLPZYSPZ-UHFFFAOYSA-N 0 2 278.341 0.968 20 30 CCEDLN C#CCN(CC)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000490574130 332092489 /nfs/dbraw/zinc/09/24/89/332092489.db2.gz FNDOXZKQXCBOOS-UHFFFAOYSA-N 0 2 272.264 0.531 20 30 CCEDLN C=CCn1c(=[NH2+])[n-]nc1SCc1oncc1C(=O)OC ZINC000505656243 332748277 /nfs/dbraw/zinc/74/82/77/332748277.db2.gz BLLPLRZVDPMNJS-UHFFFAOYSA-N 0 2 295.324 0.944 20 30 CCEDLN Cc1ncc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)c(N)n1 ZINC000581449291 336079602 /nfs/dbraw/zinc/07/96/02/336079602.db2.gz LLRDTZDRDXSTGT-UHFFFAOYSA-N 0 2 283.295 0.344 20 30 CCEDLN N#Cc1cc(NCc2n[nH]c(=O)[nH]2)ccc1[N+](=O)[O-] ZINC000361706888 534778690 /nfs/dbraw/zinc/77/86/90/534778690.db2.gz CVJSRVITMKJULX-UHFFFAOYSA-N 0 2 260.213 0.902 20 30 CCEDLN CCN1CCCC[C@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357249695 535495462 /nfs/dbraw/zinc/49/54/62/535495462.db2.gz XQLHPKAYRBVSNU-NSHDSACASA-N 0 2 261.329 0.825 20 30 CCEDLN COc1cc(C)cnc1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000357245734 536679784 /nfs/dbraw/zinc/67/97/84/536679784.db2.gz QRXWDYHTEJPGEX-UHFFFAOYSA-N 0 2 271.280 0.976 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H](NC(=O)[O-])[C@@H](C)CC)CC1 ZINC000738460737 581333395 /nfs/dbraw/zinc/33/33/95/581333395.db2.gz NGUCNAFAJKVFPA-RYUDHWBXSA-N 0 2 281.356 0.446 20 30 CCEDLN N#CCn1cc(NS(=O)(=O)c2ccc(C#N)nc2)cn1 ZINC000751275923 581363473 /nfs/dbraw/zinc/36/34/73/581363473.db2.gz GTDDWHOJQIPVSK-UHFFFAOYSA-N 0 2 288.292 0.474 20 30 CCEDLN Cn1ccc(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000796979873 581456864 /nfs/dbraw/zinc/45/68/64/581456864.db2.gz CSHXOSDPPUREFR-LLVKDONJSA-N 0 2 285.307 0.678 20 30 CCEDLN C#CCOCCNC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000753519903 581545808 /nfs/dbraw/zinc/54/58/08/581545808.db2.gz CHAKNWRCDJEFTH-UHFFFAOYSA-N 0 2 287.275 0.410 20 30 CCEDLN CCN(CCC#N)C(=O)C[NH+]1C[C@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000739416082 581549269 /nfs/dbraw/zinc/54/92/69/581549269.db2.gz XGLCDCQZIFNPJJ-RYUDHWBXSA-N 0 2 296.371 0.821 20 30 CCEDLN CC(=NNc1nnc(C)c(=O)[nH]1)c1cc(C(N)=O)n(C)c1 ZINC000767032819 581592814 /nfs/dbraw/zinc/59/28/14/581592814.db2.gz NNKUTUGZPBTXJP-UHFFFAOYSA-N 0 2 289.299 0.159 20 30 CCEDLN N#CC1(NC(=O)C[N@H+]2CC[C@H](NC(=O)[O-])C2)CCCCC1 ZINC000740309501 581664088 /nfs/dbraw/zinc/66/40/88/581664088.db2.gz KDDWJZDCKYRURV-NSHDSACASA-N 0 2 294.355 0.671 20 30 CCEDLN N#CC1(NC(=O)C[N@@H+]2CC[C@H](NC(=O)[O-])C2)CCCCC1 ZINC000740309501 581664091 /nfs/dbraw/zinc/66/40/91/581664091.db2.gz KDDWJZDCKYRURV-NSHDSACASA-N 0 2 294.355 0.671 20 30 CCEDLN C#CCNC(=O)C[N@@H+](C)[C@@H](C(=O)[O-])c1ccccc1 ZINC000736078566 581686071 /nfs/dbraw/zinc/68/60/71/581686071.db2.gz BUJIVUCWAYDPKM-CYBMUJFWSA-N 0 2 260.293 0.494 20 30 CCEDLN C#CCNC(=O)C[N@H+](C)[C@@H](C(=O)[O-])c1ccccc1 ZINC000736078566 581686072 /nfs/dbraw/zinc/68/60/72/581686072.db2.gz BUJIVUCWAYDPKM-CYBMUJFWSA-N 0 2 260.293 0.494 20 30 CCEDLN N#CC1(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCCC1 ZINC000730547567 581719972 /nfs/dbraw/zinc/71/99/72/581719972.db2.gz VVOPDJSTDCMXHZ-UHFFFAOYSA-N 0 2 286.295 0.024 20 30 CCEDLN C#CCCCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1 ZINC000759559543 581807356 /nfs/dbraw/zinc/80/73/56/581807356.db2.gz SPXHTJWTKBOILL-UHFFFAOYSA-N 0 2 297.292 0.598 20 30 CCEDLN COCCn1cc(C=NNc2nnc(C)c(=O)[nH]2)cn1 ZINC000743427048 581811667 /nfs/dbraw/zinc/81/16/67/581811667.db2.gz NJLNYDPLPSBBSJ-UHFFFAOYSA-N 0 2 277.288 0.175 20 30 CCEDLN C=CCN(C(=O)Cn1[nH]cc2c(=O)ncnc1-2)C1CC1 ZINC000772895530 581897120 /nfs/dbraw/zinc/89/71/20/581897120.db2.gz LAWKMKOQWRUANS-UHFFFAOYSA-N 0 2 273.296 0.248 20 30 CCEDLN C=CCCC(=O)COC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000761405700 581908825 /nfs/dbraw/zinc/90/88/25/581908825.db2.gz VNXVFQNVJZDKEL-UHFFFAOYSA-N 0 2 290.279 0.150 20 30 CCEDLN CC(C)NC(=O)C(C#N)=C([O-])c1cc[nH+]c(N(C)C)c1 ZINC000773977660 581950599 /nfs/dbraw/zinc/95/05/99/581950599.db2.gz PCXDLNHVMCBSHU-LLVKDONJSA-N 0 2 274.324 0.995 20 30 CCEDLN N#Cc1cccc(OCC(=O)OCc2n[nH]c(=O)[nH]2)c1 ZINC000774932562 582003597 /nfs/dbraw/zinc/00/35/97/582003597.db2.gz NQEKFJXRUOJJOT-UHFFFAOYSA-N 0 2 274.236 0.504 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCc2n[nH]cc2C1 ZINC000764044296 582028731 /nfs/dbraw/zinc/02/87/31/582028731.db2.gz OPZUVBWFSIMIHH-KOLCDFICSA-N 0 2 297.318 0.840 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@](C)(CCC)NC(=O)[O-])CC1 ZINC000738459369 582053215 /nfs/dbraw/zinc/05/32/15/582053215.db2.gz AOISOWFYLVQOHR-AWEZNQCLSA-N 0 2 281.356 0.590 20 30 CCEDLN O=C(NC[C@H](O)C(F)(F)F)[C@H](F)C(F)(F)F ZINC000764608942 582058376 /nfs/dbraw/zinc/05/83/76/582058376.db2.gz FGFRDJCMLHZRHQ-HRFVKAFMSA-N 0 2 257.105 0.926 20 30 CCEDLN O=C(NC[C@H](O)C(F)(F)F)C(F)C(F)(F)F ZINC000764608942 582058379 /nfs/dbraw/zinc/05/83/79/582058379.db2.gz FGFRDJCMLHZRHQ-HRFVKAFMSA-N 0 2 257.105 0.926 20 30 CCEDLN N#CCNC(=O)C[N@@H+](CC(=O)[O-])Cc1ccc(Cl)cc1 ZINC000739086113 582101864 /nfs/dbraw/zinc/10/18/64/582101864.db2.gz OVIVOUCEHZWWQL-UHFFFAOYSA-N 0 2 295.726 0.866 20 30 CCEDLN N#CCNC(=O)C[N@H+](CC(=O)[O-])Cc1ccc(Cl)cc1 ZINC000739086113 582101865 /nfs/dbraw/zinc/10/18/65/582101865.db2.gz OVIVOUCEHZWWQL-UHFFFAOYSA-N 0 2 295.726 0.866 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@@H](O)c1ccccc1 ZINC000833968766 605673161 /nfs/dbraw/zinc/67/31/61/605673161.db2.gz XUXFFJMYVWYUMJ-JHJVBQTASA-N 0 2 275.308 0.812 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910047985 613041340 /nfs/dbraw/zinc/04/13/40/613041340.db2.gz BGPIBXCALBKMBA-VHSXEESVSA-N 0 2 261.281 0.038 20 30 CCEDLN C#CCCS(=O)(=O)[N-]C(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845545394 613052967 /nfs/dbraw/zinc/05/29/67/613052967.db2.gz QYGAOUIAPJWEBK-UHFFFAOYSA-N 0 2 295.364 0.231 20 30 CCEDLN C#CC[C@H](CO)NS(=O)(=O)N=[S@@](C)(=O)C(C)(C)C ZINC000882340735 613059168 /nfs/dbraw/zinc/05/91/68/613059168.db2.gz PTYVLVGDOVYYQD-XLFHBGCDSA-N 0 2 296.414 0.101 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(F)(F)F ZINC000911157137 613200785 /nfs/dbraw/zinc/20/07/85/613200785.db2.gz JFCWJIVWHGGCQB-IUCAKERBSA-N 0 2 292.257 0.606 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(F)(F)F ZINC000911157137 613200786 /nfs/dbraw/zinc/20/07/86/613200786.db2.gz JFCWJIVWHGGCQB-IUCAKERBSA-N 0 2 292.257 0.606 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000910295493 613355761 /nfs/dbraw/zinc/35/57/61/613355761.db2.gz WLXXDVOLDDXNHO-SNVBAGLBSA-N 0 2 251.286 0.809 20 30 CCEDLN C=C(C)C[C@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000910295492 613358660 /nfs/dbraw/zinc/35/86/60/613358660.db2.gz WLXXDVOLDDXNHO-JTQLQIEISA-N 0 2 251.286 0.809 20 30 CCEDLN C=C[C@H](C)ONC(=O)Cc1cc(=O)n(CC(C)C)[nH]1 ZINC000824033517 613484535 /nfs/dbraw/zinc/48/45/35/613484535.db2.gz NUDZAOFVUPDFGB-JTQLQIEISA-N 0 2 267.329 0.997 20 30 CCEDLN C=CCC[C@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC000909714660 613589454 /nfs/dbraw/zinc/58/94/54/613589454.db2.gz ZDPWTMTXXAJGCY-NSHDSACASA-N 0 2 265.313 0.888 20 30 CCEDLN C=CCC[C@H](NC(=O)/C=C(/C)C[NH+]1CCOCC1)C(=O)[O-] ZINC000909713790 613589498 /nfs/dbraw/zinc/58/94/98/613589498.db2.gz SAJWWDZZIAZWEF-UKVQZPPCSA-N 0 2 296.367 0.801 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850760197 613854881 /nfs/dbraw/zinc/85/48/81/613854881.db2.gz XAGSWHDHPGSLFH-SECBINFHSA-N 0 2 258.281 0.454 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909769934 613882557 /nfs/dbraw/zinc/88/25/57/613882557.db2.gz CTEZPPBEIXXBEC-MNOVXSKESA-N 0 2 293.323 0.218 20 30 CCEDLN CN(C)C(=O)C[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830551545 615971891 /nfs/dbraw/zinc/97/18/91/615971891.db2.gz AIPKKIUGCQUUAH-LBPRGKRZSA-N 0 2 261.281 0.362 20 30 CCEDLN N#CCN[C@@H]1CC[C@H]2CN(C(=O)Cc3c[nH+]c[nH]3)C[C@@H]21 ZINC001026364798 625414725 /nfs/dbraw/zinc/41/47/25/625414725.db2.gz MLMKHTPDRFTMJL-WCFLWFBJSA-N 0 2 273.340 0.302 20 30 CCEDLN C#CC[N@@H+](C)[C@H]1CCCN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC001027435667 625881201 /nfs/dbraw/zinc/88/12/01/625881201.db2.gz IGOVDMDUDFNCFV-AWEZNQCLSA-N 0 2 274.368 0.898 20 30 CCEDLN C=CCN(C(=O)c1n[nH]cc1F)[C@@H]1CCS(=O)(=O)C1 ZINC000900309475 633988030 /nfs/dbraw/zinc/98/80/30/633988030.db2.gz DFBRPHHQWITKSF-MRVPVSSYSA-N 0 2 287.316 0.364 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@@H]1C(=O)N[C@@H]1CCCN(O)C1=O ZINC000908403130 635366200 /nfs/dbraw/zinc/36/62/00/635366200.db2.gz NVZNHJXYVYNZSH-GGZOMVNGSA-N 0 2 292.339 0.572 20 30 CCEDLN C#CC[N@@H+]1CC[C@]2(NC(=O)Cc3c[nH+]cn3C)CCC[C@H]12 ZINC000992415486 637397741 /nfs/dbraw/zinc/39/77/41/637397741.db2.gz ARNLHWBCFOVULM-GOEBONIOSA-N 0 2 286.379 0.709 20 30 CCEDLN O=C1NC(=O)C(=NNc2cc(Cl)ccc2F)C(=O)N1 ZINC000921205339 638162691 /nfs/dbraw/zinc/16/26/91/638162691.db2.gz QQMDABHMZLCSPU-UHFFFAOYSA-N 0 2 284.634 0.613 20 30 CCEDLN C[C@H](O)CN(C)N=Cc1cc([N+](=O)[O-])ccc1O ZINC000841651565 642827068 /nfs/dbraw/zinc/82/70/68/642827068.db2.gz HILCWSGSRGXMFC-QMMMGPOBSA-N 0 2 253.258 0.947 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(F)(F)C(F)F)c1=O ZINC000842614882 642918336 /nfs/dbraw/zinc/91/83/36/642918336.db2.gz LOSNCOXZJJDUIA-UHFFFAOYSA-N 0 2 251.139 0.309 20 30 CCEDLN O=C(C#CC1CC1)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843879320 643123420 /nfs/dbraw/zinc/12/34/20/643123420.db2.gz XJKBIDTZTBNYCL-SNVBAGLBSA-N 0 2 260.297 0.630 20 30 CCEDLN N#CC[C@H]1CCCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000855255135 644298359 /nfs/dbraw/zinc/29/83/59/644298359.db2.gz XEENPYJDSOMKLY-RKDXNWHRSA-N 0 2 280.353 0.695 20 30 CCEDLN C#C[C@@H](Oc1nc(C(=O)OC)c[nH]1)C(=O)OCC ZINC001230282259 805590846 /nfs/dbraw/zinc/59/08/46/805590846.db2.gz SSPROZNDWDXTGN-MRVPVSSYSA-N 0 2 252.226 0.140 20 30 CCEDLN COC(=O)[C@H]1C[N@@H+](C)CCN1Cc1ccc(C#N)cc1O ZINC001233387495 806052505 /nfs/dbraw/zinc/05/25/05/806052505.db2.gz LHPAGBODMFDAGX-CYBMUJFWSA-N 0 2 289.335 0.553 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(Cl)ncc1C#N ZINC001159319902 801790303 /nfs/dbraw/zinc/79/03/03/801790303.db2.gz HFQQUGUPUMNGGD-ZETCQYMHSA-N 0 2 265.660 0.291 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nc(Cl)ncc1C#N ZINC001159319902 801790306 /nfs/dbraw/zinc/79/03/06/801790306.db2.gz HFQQUGUPUMNGGD-ZETCQYMHSA-N 0 2 265.660 0.291 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cccc(F)c2F)c1=O ZINC001166382465 802903448 /nfs/dbraw/zinc/90/34/48/802903448.db2.gz CGZSYRUJBLCWKP-UHFFFAOYSA-N 0 2 263.203 0.735 20 30 CCEDLN N#CCNC[C@@H](NC(=O)C(F)C(F)(F)F)C1CC1 ZINC001276590585 803548249 /nfs/dbraw/zinc/54/82/49/803548249.db2.gz YRIWLCMZXMXJMY-HTQZYQBOSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCNC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C1CC1 ZINC001276590585 803548253 /nfs/dbraw/zinc/54/82/53/803548253.db2.gz YRIWLCMZXMXJMY-HTQZYQBOSA-N 0 2 267.226 0.895 20 30 CCEDLN N#CCN1CC[C@H](Oc2[nH]c(=O)nc3nc[nH]c32)C1 ZINC001227071433 805319331 /nfs/dbraw/zinc/31/93/31/805319331.db2.gz YOIMCQDBXLICSR-ZETCQYMHSA-N 0 2 260.257 0.035 20 30 CCEDLN C=C[C@H](Oc1[nH]c(=O)nc2ncsc21)C(=O)OC ZINC001227609101 805370171 /nfs/dbraw/zinc/37/01/71/805370171.db2.gz FONREPDTRPFCOM-YFKPBYRVSA-N 0 2 267.266 0.898 20 30 CCEDLN N#CCN1CC[C@H](Oc2[nH]c(=O)nc3ncsc32)C1 ZINC001227608772 805370591 /nfs/dbraw/zinc/37/05/91/805370591.db2.gz CUHLQKZXPIRGTI-ZETCQYMHSA-N 0 2 277.309 0.769 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCC1=O ZINC001251128330 807668036 /nfs/dbraw/zinc/66/80/36/807668036.db2.gz IGVXDFOAKDGPHZ-SNVBAGLBSA-N 0 2 264.306 0.790 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CCC1=O ZINC001255617605 808413430 /nfs/dbraw/zinc/41/34/30/808413430.db2.gz GXYCCCRVSNJQHS-VIFPVBQESA-N 0 2 282.296 0.929 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2c(O)nc[nH]c2=O)cc1 ZINC001258045869 808651699 /nfs/dbraw/zinc/65/16/99/808651699.db2.gz ZWUVKVUJYGYERH-UHFFFAOYSA-N 0 2 292.276 0.560 20 30 CCEDLN COCC#CC[N@H+](C)CCN(C)C(=O)Cn1c[nH+]cc1C ZINC001268242666 812407494 /nfs/dbraw/zinc/40/74/94/812407494.db2.gz AROYWXFNCPFCQK-UHFFFAOYSA-N 0 2 292.383 0.232 20 30 CCEDLN C=CC[N@H+]1CC[C@@H](N(C)C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001033010821 818420863 /nfs/dbraw/zinc/42/08/63/818420863.db2.gz VUJRBNSZDHSNEF-SNVBAGLBSA-N 0 2 264.329 0.756 20 30 CCEDLN C=CC[N@@H+]1CC[C@@H](N(C)C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001033010821 818420869 /nfs/dbraw/zinc/42/08/69/818420869.db2.gz VUJRBNSZDHSNEF-SNVBAGLBSA-N 0 2 264.329 0.756 20 30 CCEDLN C[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1NCC#N ZINC001082525507 820994483 /nfs/dbraw/zinc/99/44/83/820994483.db2.gz UNQCISFHFYNKRW-BWZBUEFSSA-N 0 2 267.226 0.847 20 30 CCEDLN C[C@@H]1CN(C(=O)[C@@H](F)C(F)(F)F)C[C@H]1NCC#N ZINC001082525507 820994488 /nfs/dbraw/zinc/99/44/88/820994488.db2.gz UNQCISFHFYNKRW-BWZBUEFSSA-N 0 2 267.226 0.847 20 30 CCEDLN CC#CC[NH2+]CCNC(=O)c1cc2c[nH+]ccc2[nH]1 ZINC001130268709 837744551 /nfs/dbraw/zinc/74/45/51/837744551.db2.gz FSVSQVARAKDXLZ-UHFFFAOYSA-N 0 2 256.309 0.906 20 30 CCEDLN C=C(C)C[C@@H](C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113243832 837068515 /nfs/dbraw/zinc/06/85/15/837068515.db2.gz OMWOMXCNPQVTDT-LLVKDONJSA-N 0 2 293.371 0.757 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(SC)nc(C)c1C#N ZINC001170365896 837311431 /nfs/dbraw/zinc/31/14/31/837311431.db2.gz DTKSJJVIFYOKJZ-SECBINFHSA-N 0 2 291.336 0.668 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nc(SC)nc(C)c1C#N ZINC001170365896 837311439 /nfs/dbraw/zinc/31/14/39/837311439.db2.gz DTKSJJVIFYOKJZ-SECBINFHSA-N 0 2 291.336 0.668 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nnc(Cl)cc1C#N ZINC001159320463 839123954 /nfs/dbraw/zinc/12/39/54/839123954.db2.gz VUQWFLVWAZFFJZ-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nnc(Cl)cc1C#N ZINC001159320463 839123961 /nfs/dbraw/zinc/12/39/61/839123961.db2.gz VUQWFLVWAZFFJZ-SSDOTTSWSA-N 0 2 265.660 0.869 20 30 CCEDLN N#C[C@H]1CNCCN1C(=O)c1ccc(O)c(F)c1F ZINC001192833555 845917915 /nfs/dbraw/zinc/91/79/15/845917915.db2.gz XJAJKEWQCQPJPK-ZETCQYMHSA-N 0 2 267.235 0.608 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)NC1(C#N)Cc2ccccc2C1 ZINC001193192324 846013558 /nfs/dbraw/zinc/01/35/58/846013558.db2.gz DBQJPSBQGJKIMT-JTQLQIEISA-N 0 2 275.333 0.879 20 30 CCEDLN N#Cc1cc(C(=O)n2cc(F)c(=O)nc2N)ccc1O ZINC001193512959 846103286 /nfs/dbraw/zinc/10/32/86/846103286.db2.gz VZUYRGIAIGZVBI-UHFFFAOYSA-N 0 2 274.211 0.473 20 30 CCEDLN N#Cc1ccc(O)c(NC(=O)CCc2nn[nH]n2)c1 ZINC001153000483 847898364 /nfs/dbraw/zinc/89/83/64/847898364.db2.gz UUYJFFHSIFFHTN-UHFFFAOYSA-N 0 2 258.241 0.348 20 30 CCEDLN CC#CCN1CCOC[C@@H]1CNC(=O)C(F)C(F)(F)F ZINC001484593496 896492669 /nfs/dbraw/zinc/49/26/69/896492669.db2.gz NPRCDKUKBDANPW-UWVGGRQHSA-N 0 2 296.264 0.727 20 30 CCEDLN CC#CCN1CCOC[C@@H]1CNC(=O)[C@H](F)C(F)(F)F ZINC001484593496 896492675 /nfs/dbraw/zinc/49/26/75/896492675.db2.gz NPRCDKUKBDANPW-UWVGGRQHSA-N 0 2 296.264 0.727 20 30 CCEDLN C#CCN1CCO[C@@](C)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001107956089 897600525 /nfs/dbraw/zinc/60/05/25/897600525.db2.gz GWUMAJRPGYUIDM-ONGXEEELSA-N 0 2 296.264 0.727 20 30 CCEDLN C#CCN1CCO[C@@](C)(CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001107956089 897600537 /nfs/dbraw/zinc/60/05/37/897600537.db2.gz GWUMAJRPGYUIDM-ONGXEEELSA-N 0 2 296.264 0.727 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ncccc1N(C)C ZINC001193110829 900034437 /nfs/dbraw/zinc/03/44/37/900034437.db2.gz CACCJOSMJNNZLF-MRVPVSSYSA-N 0 2 254.315 0.801 20 30 CCEDLN C[C@@H]1C[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)c2nccn21 ZINC001412886947 902331059 /nfs/dbraw/zinc/33/10/59/902331059.db2.gz YIMBNVJSAQDFGS-VXNVDRBHSA-N 0 2 286.295 0.260 20 30 CCEDLN CC(C)C1(CNc2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001337066461 921175555 /nfs/dbraw/zinc/17/55/55/921175555.db2.gz HELSWKBYSDISPR-UHFFFAOYSA-N 0 2 262.313 0.793 20 30 CCEDLN C[C@H]1CCCC[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337760415 921291825 /nfs/dbraw/zinc/29/18/25/921291825.db2.gz UJHFNEWPMNVCHT-WPRPVWTQSA-N 0 2 262.313 0.936 20 30 CCEDLN C=CC[N@@H+](C)CCOCCN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001316761665 908685876 /nfs/dbraw/zinc/68/58/76/908685876.db2.gz OVKTZSQGYBOPCG-UHFFFAOYSA-N 0 2 296.371 0.630 20 30 CCEDLN C=CC[N@H+](C)CCOCCN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001316761665 908685880 /nfs/dbraw/zinc/68/58/80/908685880.db2.gz OVKTZSQGYBOPCG-UHFFFAOYSA-N 0 2 296.371 0.630 20 30 CCEDLN N#CCN1CCO[C@@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001319309734 910091184 /nfs/dbraw/zinc/09/11/84/910091184.db2.gz MFUWGNBTIWCKFR-YUMQZZPRSA-N 0 2 283.225 0.227 20 30 CCEDLN N#CCN1CCO[C@@H](CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001319309734 910091188 /nfs/dbraw/zinc/09/11/88/910091188.db2.gz MFUWGNBTIWCKFR-YUMQZZPRSA-N 0 2 283.225 0.227 20 30 CCEDLN CCN(C)C(=O)CCNC(O)=C1N=CC=CC1=O ZINC001322844354 911985291 /nfs/dbraw/zinc/98/52/91/911985291.db2.gz ARLZFXNBRROKED-QXMHVHEDSA-N 0 2 251.286 0.381 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC001329213969 915748461 /nfs/dbraw/zinc/74/84/61/915748461.db2.gz CGMLSXRWYPUADW-QWHCGFSZSA-N 0 2 296.367 0.775 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC001329213969 915748476 /nfs/dbraw/zinc/74/84/76/915748476.db2.gz CGMLSXRWYPUADW-QWHCGFSZSA-N 0 2 296.367 0.775 20 30 CCEDLN COC(=O)Cc1ccccc1Cn1c(=O)[nH]cc(C#N)c1=O ZINC001413927452 919198784 /nfs/dbraw/zinc/19/87/84/919198784.db2.gz DSWUBIPPZQIEQA-UHFFFAOYSA-N 0 2 299.286 0.172 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2C[C@H]3CCC[C@@H]32)c(C#N)c1=O ZINC001336741189 920972679 /nfs/dbraw/zinc/97/26/79/920972679.db2.gz XEGACPKXSVRKKE-KHQFGBGNSA-N 0 2 260.297 0.546 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1c(Cl)cnn1C)C(=O)[O-] ZINC001356114412 926346460 /nfs/dbraw/zinc/34/64/60/926346460.db2.gz UYENUGATYFGFPR-VIFPVBQESA-N 0 2 273.720 0.819 20 30 CCEDLN N#Cc1c(F)cc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1F ZINC001362210811 927735474 /nfs/dbraw/zinc/73/54/74/927735474.db2.gz AJHLNZDXZWBULF-UHFFFAOYSA-N 0 2 279.206 0.590 20 30 CCEDLN Cc1nc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)oc1C ZINC001363739145 929536806 /nfs/dbraw/zinc/53/68/06/929536806.db2.gz ARJRYUAUXBRHBW-UHFFFAOYSA-N 0 2 275.268 0.162 20 30 CCEDLN CC[C@@H](CNC(=O)c1[nH]ncc1F)NC(=O)[C@H](C)C#N ZINC001375226964 930824170 /nfs/dbraw/zinc/82/41/70/930824170.db2.gz NZDPGQVUCPBABZ-SFYZADRCSA-N 0 2 281.291 0.333 20 30 CCEDLN N#Cc1ncn(CCNc2[nH+]cccc2C(=O)[O-])n1 ZINC001594634832 956364187 /nfs/dbraw/zinc/36/41/87/956364187.db2.gz BFCMCPRQNJPEMA-UHFFFAOYSA-N 0 2 258.241 0.355 20 30 CCEDLN C=CCn1cc(C[NH2+]Cc2cc(C(=O)[O-])nn2C)nn1 ZINC001352203785 958123468 /nfs/dbraw/zinc/12/34/68/958123468.db2.gz LWNCJHPEPAOQNH-UHFFFAOYSA-N 0 2 276.300 0.186 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC001588538493 958941462 /nfs/dbraw/zinc/94/14/62/958941462.db2.gz IUCLVVZJDVJIJS-ZANVPECISA-N 0 2 276.296 0.319 20 30 CCEDLN CC(C)CC[N@H+](CCC#N)[C@H]1CCN(CC(=O)[O-])C1=O ZINC001588868018 962036499 /nfs/dbraw/zinc/03/64/99/962036499.db2.gz SJAWYGLBEHKKJF-LBPRGKRZSA-N 0 2 281.356 0.934 20 30 CCEDLN CC(C)CC[N@@H+](CCC#N)[C@H]1CCN(CC(=O)[O-])C1=O ZINC001588868018 962036515 /nfs/dbraw/zinc/03/65/15/962036515.db2.gz SJAWYGLBEHKKJF-LBPRGKRZSA-N 0 2 281.356 0.934 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCN(C)C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC001573338433 962873803 /nfs/dbraw/zinc/87/38/03/962873803.db2.gz AWMGDPRSFPJLTB-NXEZZACHSA-N 0 2 274.748 0.850 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCN(C)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC001573338435 962873516 /nfs/dbraw/zinc/87/35/16/962873516.db2.gz AWMGDPRSFPJLTB-VHSXEESVSA-N 0 2 274.748 0.850 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCN(C)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC001573338435 962873521 /nfs/dbraw/zinc/87/35/21/962873521.db2.gz AWMGDPRSFPJLTB-VHSXEESVSA-N 0 2 274.748 0.850 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCN(C)C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC001573338433 962873793 /nfs/dbraw/zinc/87/37/93/962873793.db2.gz AWMGDPRSFPJLTB-NXEZZACHSA-N 0 2 274.748 0.850 20 30 CCEDLN C=C(Cl)C[N@H+]1CCC[C@@H](NC(=O)CNC(=O)[O-])C1 ZINC001573338942 962883380 /nfs/dbraw/zinc/88/33/80/962883380.db2.gz KZMASROPKPGSQW-SECBINFHSA-N 0 2 275.736 0.587 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCC[C@@H](NC(=O)CNC(=O)[O-])C1 ZINC001573338942 962883384 /nfs/dbraw/zinc/88/33/84/962883384.db2.gz KZMASROPKPGSQW-SECBINFHSA-N 0 2 275.736 0.587 20 30 CCEDLN C=C(C)C[NH+]1CC(N(C)C(=O)[C@H]2C[C@H]2C(=O)[O-])C1 ZINC001588585116 983662750 /nfs/dbraw/zinc/66/27/50/983662750.db2.gz JQLVGUWFGYTZIA-WDEREUQCSA-N 0 2 252.314 0.426 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] ZINC001596299375 983723281 /nfs/dbraw/zinc/72/32/81/983723281.db2.gz DWQIBUAAPCSIFY-SMDDNHRTSA-N 0 2 297.355 0.313 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] ZINC001596299375 983723283 /nfs/dbraw/zinc/72/32/83/983723283.db2.gz DWQIBUAAPCSIFY-SMDDNHRTSA-N 0 2 297.355 0.313 20 30 CCEDLN CC#CC[NH2+]Cc1cn(Cc2nc(C(=O)[O-])co2)nn1 ZINC001588932363 984607557 /nfs/dbraw/zinc/60/75/57/984607557.db2.gz SVWYJYMZVCYOAM-UHFFFAOYSA-N 0 2 275.268 0.126 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ccccc2OC2CC2)c1=O ZINC000600556970 362008741 /nfs/dbraw/zinc/00/87/41/362008741.db2.gz OGDLHSKUEQDYNF-UHFFFAOYSA-N 0 2 283.287 0.998 20 30 CCEDLN Cc1cc(C)n([C@@H](C)C(=O)N=c2[nH][nH]cc2C#N)n1 ZINC000601638989 362335609 /nfs/dbraw/zinc/33/56/09/362335609.db2.gz FWCXUROHQLEOJG-VIFPVBQESA-N 0 2 258.285 0.716 20 30 CCEDLN COC(C)(C)c1nc(=NC(=O)[C@@H](C)C#N)s[nH]1 ZINC000601797274 362395391 /nfs/dbraw/zinc/39/53/91/362395391.db2.gz SYERRJKXEVAVKS-LURJTMIESA-N 0 2 254.315 0.940 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CCN1C1CCCC1 ZINC000602162778 362535730 /nfs/dbraw/zinc/53/57/30/362535730.db2.gz FRUNTPYXZWQTKF-LLVKDONJSA-N 0 2 259.313 0.659 20 30 CCEDLN N#Cc1cc([N+](=O)[O-])cnc1NCc1n[nH]c(=O)[nH]1 ZINC000342198170 137087721 /nfs/dbraw/zinc/08/77/21/137087721.db2.gz HLBHLKNQXOMKQG-UHFFFAOYSA-N 0 2 261.201 0.297 20 30 CCEDLN C[C@H](OC[C@@H]1CCCO1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000069127819 348832330 /nfs/dbraw/zinc/83/23/30/348832330.db2.gz WHPFLQIFPGQNBP-IUCAKERBSA-N 0 2 289.295 0.676 20 30 CCEDLN Cn1nnc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)n1 ZINC000126607981 350150164 /nfs/dbraw/zinc/15/01/64/350150164.db2.gz KIFXOZIXPJEJMO-UHFFFAOYSA-N 0 2 298.715 0.536 20 30 CCEDLN CCS(=O)(=O)Nc1nc2n(c1C#N)CCS2 ZINC000424217110 235182476 /nfs/dbraw/zinc/18/24/76/235182476.db2.gz XBXLXNODDCOYHO-UHFFFAOYSA-N 0 2 258.328 0.622 20 30 CCEDLN N#Cc1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1F ZINC000353542331 356248015 /nfs/dbraw/zinc/24/80/15/356248015.db2.gz WBWXZCWDBCRGNJ-UHFFFAOYSA-N 0 2 276.231 0.843 20 30 CCEDLN CNC(=O)C1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1 ZINC000359715126 356877154 /nfs/dbraw/zinc/87/71/54/356877154.db2.gz IYJNRXXWGHFFQH-UHFFFAOYSA-N 0 2 273.296 0.045 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1ccc[nH]c1=O ZINC000359716864 356877359 /nfs/dbraw/zinc/87/73/59/356877359.db2.gz LZRJEVMTNDQPMX-UHFFFAOYSA-N 0 2 269.264 0.934 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1ccc(C(N)=O)nc1 ZINC000359728557 356880123 /nfs/dbraw/zinc/88/01/23/356880123.db2.gz XTSUPQRXDIOKTN-UHFFFAOYSA-N 0 2 296.290 0.327 20 30 CCEDLN N#Cc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)cn1 ZINC000359520381 356837452 /nfs/dbraw/zinc/83/74/52/356837452.db2.gz DNTPLAAXWYAECP-UHFFFAOYSA-N 0 2 272.268 0.140 20 30 CCEDLN C[C@H](C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C#N)c1 ZINC000360319135 356991442 /nfs/dbraw/zinc/99/14/42/356991442.db2.gz WWPWSVFQJBWWSK-QMMMGPOBSA-N 0 2 271.280 0.802 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCCc3nn(C)cc32)c1C#N ZINC000377269261 357559948 /nfs/dbraw/zinc/55/99/48/357559948.db2.gz DZZMEKQFISNOTN-VIFPVBQESA-N 0 2 284.323 0.804 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)c1cnc2ccccc2n1 ZINC000610620680 363587418 /nfs/dbraw/zinc/58/74/18/363587418.db2.gz ZNAOZNNQYDXLBQ-UHFFFAOYSA-N 0 2 264.248 0.899 20 30 CCEDLN CCn1cc(S(=O)(=O)Nc2ncc(C#N)s2)cn1 ZINC000610725235 363604647 /nfs/dbraw/zinc/60/46/47/363604647.db2.gz PALJAUGTMIZNMS-UHFFFAOYSA-N 0 2 283.338 0.454 20 30 CCEDLN Cc1cc(NC(=O)C(=O)N2CC[C@@](F)(C#N)C2)sn1 ZINC000588640254 359326673 /nfs/dbraw/zinc/32/66/73/359326673.db2.gz OEBIKMHHDHHOJX-LLVKDONJSA-N 0 2 282.300 0.854 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)C1(C(=O)NC2CC2)CC1 ZINC000588767530 359336162 /nfs/dbraw/zinc/33/61/62/359336162.db2.gz JAXPYNVRYVWQBJ-UHFFFAOYSA-N 0 2 299.334 0.578 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)NC(=O)/C=C/C2CC2)cn1 ZINC000492662915 237257069 /nfs/dbraw/zinc/25/70/69/237257069.db2.gz MPQFAXMZFHGZRC-ZZXKWVIFSA-N 0 2 277.305 0.724 20 30 CCEDLN N#CC1(CC(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CC1 ZINC000592796964 359940256 /nfs/dbraw/zinc/94/02/56/359940256.db2.gz SXYCLXGSIXKWMG-VIFPVBQESA-N 0 2 275.312 0.910 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)C1 ZINC000592848462 359954543 /nfs/dbraw/zinc/95/45/43/359954543.db2.gz XKPAESBRXXRSGI-CYBMUJFWSA-N 0 2 291.263 0.791 20 30 CCEDLN C[C@H](C#N)N(C(=O)CSc1n[nH]c(=O)[nH]1)C1CC1 ZINC000598137918 361341898 /nfs/dbraw/zinc/34/18/98/361341898.db2.gz PGEQDNRHNQAIIU-ZCFIWIBFSA-N 0 2 267.314 0.505 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CC[C@@](C)(C#N)C2)s1 ZINC000598418847 361409534 /nfs/dbraw/zinc/40/95/34/361409534.db2.gz YOPYFFNLDXLVDS-NSHDSACASA-N 0 2 265.342 0.306 20 30 CCEDLN CO[C@H]1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000598662131 361474550 /nfs/dbraw/zinc/47/45/50/361474550.db2.gz PSZBSNPULDXKBY-SFYZADRCSA-N 0 2 259.269 0.907 20 30 CCEDLN CC(=O)N[C@H](CCC(C)C)C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000598702523 361491304 /nfs/dbraw/zinc/49/13/04/361491304.db2.gz ZRNDJVQJCKQOQF-GFCCVEGCSA-N 0 2 291.355 0.891 20 30 CCEDLN N#Cc1cncnc1N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000564890057 291311031 /nfs/dbraw/zinc/31/10/31/291311031.db2.gz MSOACVPWZDZSGY-QMMMGPOBSA-N 0 2 271.284 0.556 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@@](C)(COC)C(=O)[O-])nn1 ZINC000656566841 412829303 /nfs/dbraw/zinc/82/93/03/412829303.db2.gz XBIHUWLFTXUGRZ-LBPRGKRZSA-N 0 2 268.317 0.434 20 30 CCEDLN CC[C@H]1CCCCN1C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000517565403 249223598 /nfs/dbraw/zinc/22/35/98/249223598.db2.gz BOKCJXOVNZSGIT-NSHDSACASA-N 0 2 290.323 0.199 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@H]2CC(=O)N(CC)C2)nn1 ZINC000657482095 413003653 /nfs/dbraw/zinc/00/36/53/413003653.db2.gz PZJMMKUCABSRMY-NSHDSACASA-N 0 2 263.345 0.565 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000337047542 389038879 /nfs/dbraw/zinc/03/88/79/389038879.db2.gz HBSCZTVCCKDBCK-NSHDSACASA-N 0 2 289.291 0.697 20 30 CCEDLN COC(=O)N(C)CCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000264232129 389314237 /nfs/dbraw/zinc/31/42/37/389314237.db2.gz MRNXUNALQQKNEL-UHFFFAOYSA-N 0 2 290.283 0.570 20 30 CCEDLN CC#CCC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC000156480258 389326332 /nfs/dbraw/zinc/32/63/32/389326332.db2.gz XOBPPDXXDIRWFO-CQSZACIVSA-N 0 2 263.385 0.638 20 30 CCEDLN N#CCN(C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CC1 ZINC000344434600 389281485 /nfs/dbraw/zinc/28/14/85/389281485.db2.gz ZUJVIXSPJUYQKO-UHFFFAOYSA-N 0 2 285.263 0.564 20 30 CCEDLN C[C@H]1C[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CCO1 ZINC000345274748 389296834 /nfs/dbraw/zinc/29/68/34/389296834.db2.gz VPKMWJSZHBESPA-JGVFFNPUSA-N 0 2 259.269 0.907 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)NC(=O)C2CCC2)c1 ZINC000408485655 389366479 /nfs/dbraw/zinc/36/64/79/389366479.db2.gz HKIPRMAXLQNVAZ-UHFFFAOYSA-N 0 2 265.294 0.558 20 30 CCEDLN N#Cc1ccc(C(=O)NC2(c3nn[nH]n3)CCCC2)cc1O ZINC000442666759 389854595 /nfs/dbraw/zinc/85/45/95/389854595.db2.gz SPEFLZRNLRAABC-UHFFFAOYSA-N 0 2 298.306 0.976 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3c(c2)NC(=O)CO3)c1C#N ZINC000431455424 389860073 /nfs/dbraw/zinc/86/00/73/389860073.db2.gz HZUCFKSHIJQYGM-UHFFFAOYSA-N 0 2 297.274 0.595 20 30 CCEDLN C=C(C)CONC(=O)CNC(=O)OCC(F)(F)F ZINC000496937744 390388883 /nfs/dbraw/zinc/38/88/83/390388883.db2.gz LUNRHGQZKMRWAA-UHFFFAOYSA-N 0 2 270.207 0.899 20 30 CCEDLN N#Cc1cncc(N2CCC(c3n[nH]c(=O)[nH]3)CC2)n1 ZINC000578863203 390904972 /nfs/dbraw/zinc/90/49/72/390904972.db2.gz ICIVYNSLMJMFSR-UHFFFAOYSA-N 0 2 271.284 0.556 20 30 CCEDLN C=C(C)C(C)(C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650819143 397768926 /nfs/dbraw/zinc/76/89/26/397768926.db2.gz JJNFRYRAFVVUIE-UHFFFAOYSA-N 0 2 262.313 0.799 20 30 CCEDLN C[C@](C#N)(NC(=O)CSc1n[nH]c(=O)[nH]1)C1CC1 ZINC000187645723 260042857 /nfs/dbraw/zinc/04/28/57/260042857.db2.gz FOXHHHGBXDNRLB-SNVBAGLBSA-N 0 2 267.314 0.411 20 30 CCEDLN C#CCN(C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000491240919 261386196 /nfs/dbraw/zinc/38/61/96/261386196.db2.gz DXGYYROZSIDFNK-UHFFFAOYSA-N 0 2 272.264 0.450 20 30 CCEDLN COC[C@](C)(C#N)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000272354370 263003480 /nfs/dbraw/zinc/00/34/80/263003480.db2.gz DEGKHGFHKMVXDA-LBPRGKRZSA-N 0 2 279.252 0.959 20 30 CCEDLN N#CCc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000340201832 263091404 /nfs/dbraw/zinc/09/14/04/263091404.db2.gz PFKJZUHLYLTXKY-UHFFFAOYSA-N 0 2 257.253 0.506 20 30 CCEDLN C=C[C@H]1CCCCN1C(=O)C(=O)N=c1nc(C)n(C)[nH]1 ZINC000340402792 263135787 /nfs/dbraw/zinc/13/57/87/263135787.db2.gz YYQARJYCPARABT-JTQLQIEISA-N 0 2 277.328 0.051 20 30 CCEDLN N#CCN1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000330938713 264081840 /nfs/dbraw/zinc/08/18/40/264081840.db2.gz BPDIDXDHOCVLFU-UHFFFAOYSA-N 0 2 290.279 0.582 20 30 CCEDLN Cn1cccc1C(=O)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000359724066 545080797 /nfs/dbraw/zinc/08/07/97/545080797.db2.gz LGKDYLVLXAYTMF-UHFFFAOYSA-N 0 2 283.291 0.741 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc(C#N)nc2)[nH]c1C#N ZINC000360511910 303216776 /nfs/dbraw/zinc/21/67/76/303216776.db2.gz PCTXZTZIIJLKRK-UHFFFAOYSA-N 0 2 263.220 0.672 20 30 CCEDLN N#C[C@@H]1COCCN1Cc1nc(=O)c2sccc2[nH]1 ZINC000174849121 329164006 /nfs/dbraw/zinc/16/40/06/329164006.db2.gz FTMGLIWNBQRVEN-MRVPVSSYSA-N 0 2 276.321 0.709 20 30 CCEDLN O=C(NCC#CCO)c1cc(F)cc(Cl)c1O ZINC000436528811 330679283 /nfs/dbraw/zinc/67/92/83/330679283.db2.gz IZUHIIODLMXBAF-UHFFFAOYSA-N 0 2 257.648 0.910 20 30 CCEDLN COC(=O)CN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000436669186 330682584 /nfs/dbraw/zinc/68/25/84/330682584.db2.gz HTZHXUNDSGWQCN-UHFFFAOYSA-N 0 2 293.235 0.439 20 30 CCEDLN C[C@@H](Sc1n[nH]c(=O)[nH]1)C(=O)NC1(C#N)CCC1 ZINC000331577518 534019040 /nfs/dbraw/zinc/01/90/40/534019040.db2.gz LCCYVEPTKSNJND-ZCFIWIBFSA-N 0 2 267.314 0.553 20 30 CCEDLN N#Cc1ccc([C@@H](C(=O)[O-])[NH+]2CCS(=O)CC2)cc1 ZINC000739104295 581178942 /nfs/dbraw/zinc/17/89/42/581178942.db2.gz FNVCXCOGGFWRMU-LBPRGKRZSA-N 0 2 278.333 0.748 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000780464644 581229441 /nfs/dbraw/zinc/22/94/41/581229441.db2.gz OIMSUSUTQIPJJS-UHFFFAOYSA-N 0 2 293.348 0.977 20 30 CCEDLN COCC[N@H+](CC(=O)[O-])CC(=O)N[C@@](C)(C#N)C(C)C ZINC000737777715 581321015 /nfs/dbraw/zinc/32/10/15/581321015.db2.gz MJMJRFQCAXVUOP-ZDUSSCGKSA-N 0 2 285.344 0.074 20 30 CCEDLN COCC[N@@H+](CC(=O)[O-])CC(=O)N[C@@](C)(C#N)C(C)C ZINC000737777715 581321017 /nfs/dbraw/zinc/32/10/17/581321017.db2.gz MJMJRFQCAXVUOP-ZDUSSCGKSA-N 0 2 285.344 0.074 20 30 CCEDLN COCC[N@H+](CC(=O)[O-])CC(=O)N[C@](C)(C#N)C(C)C ZINC000737777713 581321261 /nfs/dbraw/zinc/32/12/61/581321261.db2.gz MJMJRFQCAXVUOP-CYBMUJFWSA-N 0 2 285.344 0.074 20 30 CCEDLN COCC[N@@H+](CC(=O)[O-])CC(=O)N[C@](C)(C#N)C(C)C ZINC000737777713 581321263 /nfs/dbraw/zinc/32/12/63/581321263.db2.gz MJMJRFQCAXVUOP-CYBMUJFWSA-N 0 2 285.344 0.074 20 30 CCEDLN CSCCONC(=O)CNc1ccc(C#N)cn1 ZINC000794187685 581352932 /nfs/dbraw/zinc/35/29/32/581352932.db2.gz HAPFNCJFROSHIU-UHFFFAOYSA-N 0 2 266.326 0.776 20 30 CCEDLN CCNc1nc(NCC)[nH]c(=NN=C2C(=O)OC[C@@H]2C)n1 ZINC000794863075 581389587 /nfs/dbraw/zinc/38/95/87/581389587.db2.gz CRBUMTVBTFFXAK-ZETCQYMHSA-N 0 2 293.331 0.696 20 30 CCEDLN CCNc1nc(=NN=C2C(=O)OC[C@@H]2C)nc(NCC)[nH]1 ZINC000794863075 581389589 /nfs/dbraw/zinc/38/95/89/581389589.db2.gz CRBUMTVBTFFXAK-ZETCQYMHSA-N 0 2 293.331 0.696 20 30 CCEDLN C=C(C)[C@H]1OCC[C@H]1C(=O)NS(=O)(=O)c1cccnc1 ZINC000786274068 581436221 /nfs/dbraw/zinc/43/62/21/581436221.db2.gz VVERLUWMGDBSLL-VXGBXAGGSA-N 0 2 296.348 0.868 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000739402175 581546952 /nfs/dbraw/zinc/54/69/52/581546952.db2.gz CTZFYHYDYBIFNJ-RYUDHWBXSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000739402175 581546956 /nfs/dbraw/zinc/54/69/56/581546956.db2.gz CTZFYHYDYBIFNJ-RYUDHWBXSA-N 0 2 296.371 0.679 20 30 CCEDLN C[C@@H](C#N)CN(C(=O)C[C@@H]1SC(=N)NC1=O)C1CC1 ZINC000754175885 581578391 /nfs/dbraw/zinc/57/83/91/581578391.db2.gz WFKSVSHSVRSXGU-CBAPKCEASA-N 0 2 280.353 0.694 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-])C1CC1 ZINC000736203671 581715286 /nfs/dbraw/zinc/71/52/86/581715286.db2.gz VNXRWJMXLTWCPX-GXFFZTMASA-N 0 2 265.313 0.344 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-])C1CC1 ZINC000736203671 581715288 /nfs/dbraw/zinc/71/52/88/581715288.db2.gz VNXRWJMXLTWCPX-GXFFZTMASA-N 0 2 265.313 0.344 20 30 CCEDLN COC(=O)NCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770862468 581775350 /nfs/dbraw/zinc/77/53/50/581775350.db2.gz NBRYEOUDYXPFSW-QMMMGPOBSA-N 0 2 278.268 0.058 20 30 CCEDLN CC(C)NC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000736476616 581775568 /nfs/dbraw/zinc/77/55/68/581775568.db2.gz MZOCIMLHIONPDW-CYBMUJFWSA-N 0 2 275.308 0.798 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCn1ccccc1=O ZINC000770861492 581775742 /nfs/dbraw/zinc/77/57/42/581775742.db2.gz FZKIQBYJANYADN-LLVKDONJSA-N 0 2 298.302 0.564 20 30 CCEDLN CC(C)NC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000736476617 581775821 /nfs/dbraw/zinc/77/58/21/581775821.db2.gz MZOCIMLHIONPDW-ZDUSSCGKSA-N 0 2 275.308 0.798 20 30 CCEDLN CC(=NOCC(N)=O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000771579538 581810788 /nfs/dbraw/zinc/81/07/88/581810788.db2.gz YVWCXYOJLGYDBG-UHFFFAOYSA-N 0 2 253.214 0.526 20 30 CCEDLN CN(C)c1cc(C([O-])=C(C#N)C(=O)NC2CC2)cc[nH+]1 ZINC000773980368 581950951 /nfs/dbraw/zinc/95/09/51/581950951.db2.gz SDRCGCHQPBGSAA-LLVKDONJSA-N 0 2 272.308 0.749 20 30 CCEDLN C[N@H+](CC(=O)NCCC#N)[C@@H](C(=O)[O-])c1ccccc1 ZINC000737395126 581952557 /nfs/dbraw/zinc/95/25/57/581952557.db2.gz TUFBJKGYNZXSGV-CYBMUJFWSA-N 0 2 275.308 0.774 20 30 CCEDLN C[N@@H+](CC(=O)NCCC#N)[C@@H](C(=O)[O-])c1ccccc1 ZINC000737395126 581952560 /nfs/dbraw/zinc/95/25/60/581952560.db2.gz TUFBJKGYNZXSGV-CYBMUJFWSA-N 0 2 275.308 0.774 20 30 CCEDLN C[N@H+](CCS(C)(=O)=O)[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737449177 581960095 /nfs/dbraw/zinc/96/00/95/581960095.db2.gz NKJGDLICIOVPSM-GFCCVEGCSA-N 0 2 296.348 0.660 20 30 CCEDLN C[N@@H+](CCS(C)(=O)=O)[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737449177 581960098 /nfs/dbraw/zinc/96/00/98/581960098.db2.gz NKJGDLICIOVPSM-GFCCVEGCSA-N 0 2 296.348 0.660 20 30 CCEDLN N#Cc1ccccc1OCC[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000738436126 582049683 /nfs/dbraw/zinc/04/96/83/582049683.db2.gz ZCPGUZMQGMKSEF-CYBMUJFWSA-N 0 2 276.292 0.722 20 30 CCEDLN N#Cc1ccccc1OCC[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000738436126 582049685 /nfs/dbraw/zinc/04/96/85/582049685.db2.gz ZCPGUZMQGMKSEF-CYBMUJFWSA-N 0 2 276.292 0.722 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)Nc1cccc(C#N)c1 ZINC000054070822 597472871 /nfs/dbraw/zinc/47/28/71/597472871.db2.gz FAFHUDWBTLPQKQ-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)Nc1cccc(C#N)c1 ZINC000054070822 597472874 /nfs/dbraw/zinc/47/28/74/597472874.db2.gz FAFHUDWBTLPQKQ-VIFPVBQESA-N 0 2 261.281 0.902 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000817772267 597473359 /nfs/dbraw/zinc/47/33/59/597473359.db2.gz PGKJUBMZPNDIJT-SNVBAGLBSA-N 0 2 267.329 0.734 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000817772267 597473363 /nfs/dbraw/zinc/47/33/63/597473363.db2.gz PGKJUBMZPNDIJT-SNVBAGLBSA-N 0 2 267.329 0.734 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)OCCn1cc[nH+]c1 ZINC000819875535 597618617 /nfs/dbraw/zinc/61/86/17/597618617.db2.gz YKMLASLLKNASHL-NSHDSACASA-N 0 2 251.242 0.431 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@H+](CC(=O)[O-])C1CC1)C1CC1 ZINC000825967406 601461771 /nfs/dbraw/zinc/46/17/71/601461771.db2.gz WDKGAFIOQYOWII-ZDUSSCGKSA-N 0 2 265.313 0.344 20 30 CCEDLN C[C@@](C#N)(NC(=O)C[N@@H+](CC(=O)[O-])C1CC1)C1CC1 ZINC000825967406 601461772 /nfs/dbraw/zinc/46/17/72/601461772.db2.gz WDKGAFIOQYOWII-ZDUSSCGKSA-N 0 2 265.313 0.344 20 30 CCEDLN C#CCONC(=O)[C@@H]1CN(C)C(=O)c2ccccc21 ZINC000812784439 612992772 /nfs/dbraw/zinc/99/27/72/612992772.db2.gz OBBFATHCPRTOBJ-GFCCVEGCSA-N 0 2 258.277 0.537 20 30 CCEDLN C#CC[C@@H](CO)NC(=O)c1cc(F)c(O)c(F)c1 ZINC000820055086 613028918 /nfs/dbraw/zinc/02/89/18/613028918.db2.gz UWGMCKKUHKCXJY-QMMMGPOBSA-N 0 2 255.220 0.784 20 30 CCEDLN C#C[C@H]1CC[C@H](NC(=O)C[C@@H]2SC(=N)NC2=O)CC1 ZINC000874864850 613107315 /nfs/dbraw/zinc/10/73/15/613107315.db2.gz WEJBHFVDJGWTHQ-GUBZILKMSA-N 0 2 279.365 0.851 20 30 CCEDLN C#C[C@@](C)(CC)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000854696624 613112767 /nfs/dbraw/zinc/11/27/67/613112767.db2.gz IVUGIRJWBFCMLX-HQJQHLMTSA-N 0 2 253.327 0.461 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CC[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000833369142 613292765 /nfs/dbraw/zinc/29/27/65/613292765.db2.gz HCYQFGAPAQYBTR-OLZOCXBDSA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CC[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000833369142 613292766 /nfs/dbraw/zinc/29/27/66/613292766.db2.gz HCYQFGAPAQYBTR-OLZOCXBDSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000833373872 613578571 /nfs/dbraw/zinc/57/85/71/613578571.db2.gz HHGGWCDULSTJQX-ONGXEEELSA-N 0 2 281.312 0.503 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000833373872 613578572 /nfs/dbraw/zinc/57/85/72/613578572.db2.gz HHGGWCDULSTJQX-ONGXEEELSA-N 0 2 281.312 0.503 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000819832223 614718977 /nfs/dbraw/zinc/71/89/77/614718977.db2.gz AKMNHEJXUPAULG-AWEZNQCLSA-N 0 2 297.355 0.218 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCC[N@H+]1CCOCC1(C)C ZINC000819832223 614718981 /nfs/dbraw/zinc/71/89/81/614718981.db2.gz AKMNHEJXUPAULG-AWEZNQCLSA-N 0 2 297.355 0.218 20 30 CCEDLN CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000829790615 615050447 /nfs/dbraw/zinc/05/04/47/615050447.db2.gz XNLDLNSYAAUWKB-LBPRGKRZSA-N 0 2 261.281 0.410 20 30 CCEDLN CN(C(=O)[O-])[C@@H]1CC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000827881502 615844395 /nfs/dbraw/zinc/84/43/95/615844395.db2.gz FBBUDRULTFJESY-RISCZKNCSA-N 0 2 294.355 0.479 20 30 CCEDLN CN(C(=O)[O-])[C@@H]1CC[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000827881502 615844397 /nfs/dbraw/zinc/84/43/97/615844397.db2.gz FBBUDRULTFJESY-RISCZKNCSA-N 0 2 294.355 0.479 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CC[C@H](C(F)(F)F)O2)c1=O ZINC000917859043 637992041 /nfs/dbraw/zinc/99/20/41/637992041.db2.gz MGFLKSMFGRFJTI-HTQZYQBOSA-N 0 2 289.213 0.518 20 30 CCEDLN Cc1cc(Cl)ccc1NN=C1C(=O)NC(=O)NC1=O ZINC000921202547 638162035 /nfs/dbraw/zinc/16/20/35/638162035.db2.gz YXFOJGPSXFQSBK-UHFFFAOYSA-N 0 2 280.671 0.782 20 30 CCEDLN C=C1CC(C)(C(=O)N[C@H]2CCN(Cc3n[nH]c(=O)[nH]3)C2)C1 ZINC001015677328 650606710 /nfs/dbraw/zinc/60/67/10/650606710.db2.gz VEXJCAVNFCMLEP-JTQLQIEISA-N 0 2 291.355 0.557 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)o1 ZINC000843878574 643122791 /nfs/dbraw/zinc/12/27/91/643122791.db2.gz OALYQCBCXIZUQT-MRVPVSSYSA-N 0 2 287.279 0.995 20 30 CCEDLN Cc1nnc(N=NCc2c(CO)cnc(C)c2O)n1C ZINC000853436681 644105509 /nfs/dbraw/zinc/10/55/09/644105509.db2.gz ZPUQBBASSBOCHD-UHFFFAOYSA-N 0 2 276.300 0.471 20 30 CCEDLN C[C@@H](C#N)N(C(=O)C[C@@H]1SC(=N)NC1=O)C1CC1 ZINC000855584606 644336765 /nfs/dbraw/zinc/33/67/65/644336765.db2.gz TVLSCSGIXNHXMD-XPUUQOCRSA-N 0 2 266.326 0.446 20 30 CCEDLN O=C(NC[C@H](O)C(F)(F)C(F)(F)F)C(F)F ZINC000882560148 647419312 /nfs/dbraw/zinc/41/93/12/647419312.db2.gz JGFDLPGCWZLFLI-REOHCLBHSA-N 0 2 257.105 0.926 20 30 CCEDLN O=C(C[C@H]1S/C(=N/CC2CC2)NC1=O)NC1CC1 ZINC000887268399 648085718 /nfs/dbraw/zinc/08/57/18/648085718.db2.gz KGLWWJBSRCSSJI-SECBINFHSA-N 0 2 267.354 0.653 20 30 CCEDLN C=C(Cl)C[N@H+]1CCCN(C(=O)CNC(=O)[O-])CC1 ZINC001573339897 962897229 /nfs/dbraw/zinc/89/72/29/962897229.db2.gz YWUKWSBGQNEFIH-UHFFFAOYSA-N 0 2 275.736 0.541 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCCN(C(=O)CNC(=O)[O-])CC1 ZINC001573339897 962897242 /nfs/dbraw/zinc/89/72/42/962897242.db2.gz YWUKWSBGQNEFIH-UHFFFAOYSA-N 0 2 275.736 0.541 20 30 CCEDLN N#Cc1ccc(C[N@H+]2CCN3C(=O)COC[C@@H]3C2)c(O)c1 ZINC001233386719 806053200 /nfs/dbraw/zinc/05/32/00/806053200.db2.gz GEUTVFQPUYVPJD-ZDUSSCGKSA-N 0 2 287.319 0.307 20 30 CCEDLN N#Cc1ccc(C[N@H+]2CCN3C(=O)OC[C@H]3C2)c(O)c1 ZINC001233387139 806053514 /nfs/dbraw/zinc/05/35/14/806053514.db2.gz WKBYOUXHLBJYDG-GFCCVEGCSA-N 0 2 273.292 0.900 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CSCC#N ZINC001122631829 799277733 /nfs/dbraw/zinc/27/77/33/799277733.db2.gz KFYGOUGYVQQAOV-QMMMGPOBSA-N 0 2 262.294 0.568 20 30 CCEDLN N#C[C@@H]1CNCCN1C(=O)c1c[nH]c2cnccc12 ZINC001153002712 800579903 /nfs/dbraw/zinc/57/99/03/800579903.db2.gz YUXYJHZSQCVDGG-SECBINFHSA-N 0 2 255.281 0.500 20 30 CCEDLN N#Cc1ccc2[nH]c(C(=O)n3cc(N)c(N)n3)cc(=O)c2c1 ZINC001154552249 800798757 /nfs/dbraw/zinc/79/87/57/800798757.db2.gz OPKUVQLUYNDBBL-UHFFFAOYSA-N 0 2 294.274 0.449 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1ncc(C#N)cc1C#N ZINC001159319879 801790133 /nfs/dbraw/zinc/79/01/33/801790133.db2.gz GUIYLQIXAYJDFN-JTQLQIEISA-N 0 2 255.237 0.692 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cccc(OC)c1 ZINC001259193410 808738726 /nfs/dbraw/zinc/73/87/26/808738726.db2.gz LREGMAYHIGQZTH-NSHDSACASA-N 0 2 298.320 0.429 20 30 CCEDLN CC#CC[NH+]1C[C@H]2OCCN(C(=O)C[N@H+](C)C(C)C)[C@H]2C1 ZINC001219054538 804187760 /nfs/dbraw/zinc/18/77/60/804187760.db2.gz FXXBKEMWEPBNIK-LSDHHAIUSA-N 0 2 293.411 0.262 20 30 CCEDLN C=CCC[C@@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000316257645 804682453 /nfs/dbraw/zinc/68/24/53/804682453.db2.gz FUWFTVPDCHCIKI-SNVBAGLBSA-N 0 2 251.286 0.809 20 30 CCEDLN Cc1cc(=O)[nH]c(O[C@@H]2CCN(CC#N)C2)c1C#N ZINC001226223598 805206738 /nfs/dbraw/zinc/20/67/38/805206738.db2.gz RWRMSMUKFTXUKT-SNVBAGLBSA-N 0 2 258.281 0.944 20 30 CCEDLN Cc1cc(=O)[nH]c(OC[C@@H]2COC(=O)O2)c1C#N ZINC001226220806 805207509 /nfs/dbraw/zinc/20/75/09/805207509.db2.gz BSZJAJUHBOKOGQ-SSDOTTSWSA-N 0 2 250.210 0.882 20 30 CCEDLN C=C[C@H](Oc1nc2nc[nH]c2c(=S)[nH]1)C(=O)OC ZINC001226787257 805281826 /nfs/dbraw/zinc/28/18/26/805281826.db2.gz WYYNIRCMMQYDMM-YFKPBYRVSA-N 0 2 266.282 0.748 20 30 CCEDLN C#C[C@H](Oc1[nH]c(=O)nc2cccnc21)C(=O)OCC ZINC001228005490 805407110 /nfs/dbraw/zinc/40/71/10/805407110.db2.gz SMDIMHSZWMEMOO-VIFPVBQESA-N 0 2 273.248 0.674 20 30 CCEDLN C=CCC[C@H](O)C[NH2+][C@@H](CCC(=O)[O-])C(=O)OC ZINC001252615827 807920790 /nfs/dbraw/zinc/92/07/90/807920790.db2.gz GRXNWJQWFJDLFE-UWVGGRQHSA-N 0 2 259.302 0.310 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(C#N)cc1 ZINC001258163630 808659990 /nfs/dbraw/zinc/65/99/90/808659990.db2.gz URDWAWCJDGUZEZ-LLVKDONJSA-N 0 2 293.304 0.292 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccccn2)CCC1=O ZINC001259285799 808749972 /nfs/dbraw/zinc/74/99/72/808749972.db2.gz OPFQDYXFLNFRFA-SECBINFHSA-N 0 2 265.294 0.185 20 30 CCEDLN Cc1nn(C)c(C)c1CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001263377663 809513974 /nfs/dbraw/zinc/51/39/74/809513974.db2.gz IRGFNWXGBKPBSX-LBPRGKRZSA-N 0 2 299.334 0.905 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CC[C@@H]3C[C@@H]3C2)c(C#N)c1=O ZINC001120857645 816245280 /nfs/dbraw/zinc/24/52/80/816245280.db2.gz JJWFCFWFIPHLER-IWSPIJDZSA-N 0 2 260.297 0.546 20 30 CCEDLN C=C1CC(C)(C(=O)NC2CN(Cc3n[nH]c(=O)[nH]3)C2)C1 ZINC001030924380 816441189 /nfs/dbraw/zinc/44/11/89/816441189.db2.gz PIQUWJVMWMNTFC-UHFFFAOYSA-N 0 2 277.328 0.167 20 30 CCEDLN C=C(C)CC[N@H+]1CCO[C@@](C)(CNC(=O)c2nc[nH]n2)C1 ZINC001108287092 822303258 /nfs/dbraw/zinc/30/32/58/822303258.db2.gz KPUJZELAGDLJGH-AWEZNQCLSA-N 0 2 293.371 0.592 20 30 CCEDLN C=C(C)CCC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001112901561 836958600 /nfs/dbraw/zinc/95/86/00/836958600.db2.gz UCOSAYOOMDTMGG-UHFFFAOYSA-N 0 2 279.344 0.511 20 30 CCEDLN CCOC(=O)C(C#N)Nc1ncc(Cl)nc1C#N ZINC001159320472 839123880 /nfs/dbraw/zinc/12/38/80/839123880.db2.gz VZIJIPIRORDNLV-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1ncc(Cl)nc1C#N ZINC001159320472 839123884 /nfs/dbraw/zinc/12/38/84/839123884.db2.gz VZIJIPIRORDNLV-ZETCQYMHSA-N 0 2 265.660 0.869 20 30 CCEDLN CCOC(=O)C(C#N)Nc1ncc([N+](=O)[O-])cc1C#N ZINC001159320119 839126620 /nfs/dbraw/zinc/12/66/20/839126620.db2.gz NFKOSHZDCNWJJX-SECBINFHSA-N 0 2 275.224 0.729 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1ncc([N+](=O)[O-])cc1C#N ZINC001159320119 839126626 /nfs/dbraw/zinc/12/66/26/839126626.db2.gz NFKOSHZDCNWJJX-SECBINFHSA-N 0 2 275.224 0.729 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)nc2)CCC1=O ZINC001185669320 844449484 /nfs/dbraw/zinc/44/94/84/844449484.db2.gz KVGVGHOUXFJGFL-MRVPVSSYSA-N 0 2 299.739 0.838 20 30 CCEDLN N#Cc1cnccc1NCCNC(=O)C(F)C(F)(F)F ZINC001094182811 841552945 /nfs/dbraw/zinc/55/29/45/841552945.db2.gz ODXRHBJPWGQXHM-VIFPVBQESA-N 0 2 290.220 0.804 20 30 CCEDLN N#Cc1cnccc1NCCNC(=O)[C@H](F)C(F)(F)F ZINC001094182811 841552959 /nfs/dbraw/zinc/55/29/59/841552959.db2.gz ODXRHBJPWGQXHM-VIFPVBQESA-N 0 2 290.220 0.804 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cc(F)ccc2F)c1=O ZINC001189573483 845170841 /nfs/dbraw/zinc/17/08/41/845170841.db2.gz ARAJFHAAFKQHSN-UHFFFAOYSA-N 0 2 263.203 0.735 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NC(=O)c1ccc(F)c(F)c1O ZINC001192812042 845915084 /nfs/dbraw/zinc/91/50/84/845915084.db2.gz ZUYICRZBSSCHIO-MRVPVSSYSA-N 0 2 284.218 0.855 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cccc2c1NC(=O)NC2 ZINC001193158967 846008063 /nfs/dbraw/zinc/00/80/63/846008063.db2.gz XLEBAPUPVSKVNK-ZETCQYMHSA-N 0 2 280.309 0.975 20 30 CCEDLN C=C(C)CCC(=O)N1CCCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001196018471 846670259 /nfs/dbraw/zinc/67/02/59/846670259.db2.gz VVVUQAXQHUOWCB-UHFFFAOYSA-N 0 2 293.371 0.901 20 30 CCEDLN C=CC[N@@H+]1CCC[C@](CO)(NC(=O)[C@H]2CCC[NH+]2C)C1 ZINC001325822202 913589542 /nfs/dbraw/zinc/58/95/42/913589542.db2.gz XTXFFSQEUOPHAH-HIFRSBDPSA-N 0 2 281.400 0.210 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@H](O)CC(C)(C)C)c(C#N)c1=O ZINC001364177182 893990342 /nfs/dbraw/zinc/99/03/42/893990342.db2.gz PNLZRQYBFROXOV-MRVPVSSYSA-N 0 2 280.328 0.154 20 30 CCEDLN C[C@@H](CNC(=O)c1[nH]ncc1F)CNC(=O)[C@@H](C)C#N ZINC001409730366 895351299 /nfs/dbraw/zinc/35/12/99/895351299.db2.gz CXJBRUAJYMJLEY-SFYZADRCSA-N 0 2 281.291 0.191 20 30 CCEDLN N#CCN1C[C@@H]2C[C@H]1CN2C(=O)C(F)C(F)(F)F ZINC001032416539 897520796 /nfs/dbraw/zinc/52/07/96/897520796.db2.gz HYZHGTOZECMTKJ-FXQIFTODSA-N 0 2 265.210 0.695 20 30 CCEDLN N#CCN1C[C@@H]2C[C@H]1CN2C(=O)[C@H](F)C(F)(F)F ZINC001032416539 897520822 /nfs/dbraw/zinc/52/08/22/897520822.db2.gz HYZHGTOZECMTKJ-FXQIFTODSA-N 0 2 265.210 0.695 20 30 CCEDLN C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1([NH+](C)C)CCC1 ZINC001032443464 897574566 /nfs/dbraw/zinc/57/45/66/897574566.db2.gz WRBZOPRVQOFSEU-STQMWFEESA-N 0 2 261.369 0.389 20 30 CCEDLN CC[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1noc(C)n1 ZINC001412872740 902322057 /nfs/dbraw/zinc/32/20/57/902322057.db2.gz SZWNDMGLYJQNRQ-QMMMGPOBSA-N 0 2 290.283 0.200 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2=CCCCC2)c(C#N)c1=O ZINC001337892860 921302237 /nfs/dbraw/zinc/30/22/37/921302237.db2.gz CBJVULAWSFYAHZ-UHFFFAOYSA-N 0 2 260.297 0.858 20 30 CCEDLN C#CCC[N@@H+](C)[C@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001491922868 907641453 /nfs/dbraw/zinc/64/14/53/907641453.db2.gz LRNVIFYKVXMRKQ-LBPRGKRZSA-N 0 2 290.367 0.983 20 30 CCEDLN C#CCC[N@H+](C)[C@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001491922868 907641458 /nfs/dbraw/zinc/64/14/58/907641458.db2.gz LRNVIFYKVXMRKQ-LBPRGKRZSA-N 0 2 290.367 0.983 20 30 CCEDLN COC(C)(C)CCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336705829 907968249 /nfs/dbraw/zinc/96/82/49/907968249.db2.gz OPCSHPPVNSWPCT-UHFFFAOYSA-N 0 2 266.301 0.172 20 30 CCEDLN N#CC(C(=O)Cn1ccccc1=O)c1ccncn1 ZINC001343349629 923279940 /nfs/dbraw/zinc/27/99/40/923279940.db2.gz HAGMEOPSJZKFHT-SNVBAGLBSA-N 0 2 254.249 0.515 20 30 CCEDLN N#C[C@@H](C(=O)Cn1ccccc1=O)c1ccncn1 ZINC001343349629 923279949 /nfs/dbraw/zinc/27/99/49/923279949.db2.gz HAGMEOPSJZKFHT-SNVBAGLBSA-N 0 2 254.249 0.515 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001343616035 923392437 /nfs/dbraw/zinc/39/24/37/923392437.db2.gz AALQPYIIBZUZOU-FWXRFIIYSA-N 0 2 285.303 0.735 20 30 CCEDLN CCn1ccnc1[C@H](C#N)C(=O)C1(C(=O)NC)CCC1 ZINC001346096699 924069937 /nfs/dbraw/zinc/06/99/37/924069937.db2.gz SOTZYIVGMANJBU-SNVBAGLBSA-N 0 2 274.324 0.996 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@]1(F)CCOC1 ZINC001347202468 924397381 /nfs/dbraw/zinc/39/73/81/924397381.db2.gz CFPFMOPDFAURNQ-QPUJVOFHSA-N 0 2 265.244 0.440 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1ccncn1 ZINC001357639806 926574596 /nfs/dbraw/zinc/57/45/96/926574596.db2.gz QOPNTAHQPBEYGA-NSHDSACASA-N 0 2 283.291 0.734 20 30 CCEDLN CC(C)(C)c1coc(Cn2c(=O)[nH]cc(C#N)c2=O)n1 ZINC001421406150 926732805 /nfs/dbraw/zinc/73/28/05/926732805.db2.gz ARMFULVURHADFZ-UHFFFAOYSA-N 0 2 274.280 0.742 20 30 CCEDLN CC[C@H](C)C[C@H](CO)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413893705 926949684 /nfs/dbraw/zinc/94/96/84/926949684.db2.gz NPECIYUMXJKTGT-DTWKUNHWSA-N 0 2 280.328 0.154 20 30 CCEDLN COc1n[nH]c(NC(=O)c2[nH]c(=O)c(C#N)cc2C)n1 ZINC001362488317 928090347 /nfs/dbraw/zinc/09/03/47/928090347.db2.gz ONMLPRITMHONPJ-UHFFFAOYSA-N 0 2 274.240 0.346 20 30 CCEDLN N#CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(F)cc1 ZINC001594609472 956191608 /nfs/dbraw/zinc/19/16/08/956191608.db2.gz AJMYANDBFJYLHJ-NSHDSACASA-N 0 2 265.244 0.181 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCN(C)C(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC001573338436 962873390 /nfs/dbraw/zinc/87/33/90/962873390.db2.gz AWMGDPRSFPJLTB-ZJUUUORDSA-N 0 2 274.748 0.850 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCN(C)C(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC001573338436 962873402 /nfs/dbraw/zinc/87/34/02/962873402.db2.gz AWMGDPRSFPJLTB-ZJUUUORDSA-N 0 2 274.748 0.850 20 30 CCEDLN C#CCCOc1ccc(C[NH+]2CC(O)(C(=O)[O-])C2)cc1 ZINC001588457547 983482152 /nfs/dbraw/zinc/48/21/52/983482152.db2.gz CTDDWZNLCUKKTE-UHFFFAOYSA-N 0 2 275.304 0.720 20 30 CCEDLN C#CC[NH+](CC#C)[C@@H](C)C(=O)N1CCC(C(=O)[O-])CC1 ZINC001588464900 983494992 /nfs/dbraw/zinc/49/49/92/983494992.db2.gz STBNSRNNBXVAII-LBPRGKRZSA-N 0 2 276.336 0.267 20 30 CCEDLN C#CCn1ccc(C[N@@H+](C/C=C(/C)C(=O)[O-])CCOC)n1 ZINC001588509423 983552970 /nfs/dbraw/zinc/55/29/70/983552970.db2.gz DEIPBMAZBXBERC-ACAGNQJTSA-N 0 2 291.351 0.996 20 30 CCEDLN C#CCn1ccc(C[N@H+](C/C=C(/C)C(=O)[O-])CCOC)n1 ZINC001588509423 983552975 /nfs/dbraw/zinc/55/29/75/983552975.db2.gz DEIPBMAZBXBERC-ACAGNQJTSA-N 0 2 291.351 0.996 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588916662 984562216 /nfs/dbraw/zinc/56/22/16/984562216.db2.gz XZBCYOACLMCPJQ-VWYCJHECSA-N 0 2 279.296 0.113 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588916662 984562220 /nfs/dbraw/zinc/56/22/20/984562220.db2.gz XZBCYOACLMCPJQ-VWYCJHECSA-N 0 2 279.296 0.113 20 30 CCEDLN COCC[N@H+](CCC#N)C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC001599235890 997946076 /nfs/dbraw/zinc/94/60/76/997946076.db2.gz WCLIOZXIUNEGTM-RKDXNWHRSA-N 0 2 262.256 0.814 20 30 CCEDLN COCC[N@@H+](CCC#N)C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC001599235890 997946083 /nfs/dbraw/zinc/94/60/83/997946083.db2.gz WCLIOZXIUNEGTM-RKDXNWHRSA-N 0 2 262.256 0.814 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2cc(CC#N)ccn2)n1C ZINC000600667984 362028173 /nfs/dbraw/zinc/02/81/73/362028173.db2.gz JZSXIFYOYDLLRE-UHFFFAOYSA-N 0 2 291.336 0.990 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn3c2CCC3)c1C#N ZINC000601678067 362351429 /nfs/dbraw/zinc/35/14/29/362351429.db2.gz BTAOVUCHDJGATR-UHFFFAOYSA-N 0 2 256.269 0.407 20 30 CCEDLN C=CCCn1cc(CSc2n[nH]c(=O)[nH]2)nn1 ZINC000655499663 412600789 /nfs/dbraw/zinc/60/07/89/412600789.db2.gz AHNWLTBKAYYTAP-UHFFFAOYSA-N 0 2 252.303 0.970 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CCc2nccn2C1 ZINC000377138217 357542388 /nfs/dbraw/zinc/54/23/88/357542388.db2.gz CJARNSIXWRKSLB-SNVBAGLBSA-N 0 2 296.334 0.978 20 30 CCEDLN C[C@@]12CCC(=O)N1[C@@H](C(=O)N=c1[nH][nH]cc1C#N)CS2 ZINC000610620429 363587006 /nfs/dbraw/zinc/58/70/06/363587006.db2.gz CWCIYOQZAYMAIY-PRHODGIISA-N 0 2 291.336 0.096 20 30 CCEDLN C[C@@H](Oc1ccccc1C#N)C(=O)N=c1cc(C(N)=O)[nH][nH]1 ZINC000610872312 363623358 /nfs/dbraw/zinc/62/33/58/363623358.db2.gz DZLCIUKOHLWXSI-MRVPVSSYSA-N 0 2 299.290 0.208 20 30 CCEDLN N#CCCCCCC(=O)N1CCN2C(=O)NC[C@H]2C1 ZINC000588636656 359326158 /nfs/dbraw/zinc/32/61/58/359326158.db2.gz KCZQERYIPUAGFM-NSHDSACASA-N 0 2 264.329 0.696 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CC[C@](C)(C#N)C2)s1 ZINC000598418846 361409624 /nfs/dbraw/zinc/40/96/24/361409624.db2.gz YOPYFFNLDXLVDS-LLVKDONJSA-N 0 2 265.342 0.306 20 30 CCEDLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ncc(C#N)s1 ZINC000614079692 364497301 /nfs/dbraw/zinc/49/73/01/364497301.db2.gz CQTVWAIFHWWGJV-UHFFFAOYSA-N 0 2 297.365 0.588 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)CC[C@@H]2CCCCO2)c1=O ZINC000564962606 291327072 /nfs/dbraw/zinc/32/70/72/291327072.db2.gz GKPVVCJODJBMOS-LBPRGKRZSA-N 0 2 291.307 0.327 20 30 CCEDLN CC(=O)[C@@H]1C[C@H](C(=O)N=c2[nH][nH]cc2C#N)C1(C)C ZINC000633453424 371550594 /nfs/dbraw/zinc/55/05/94/371550594.db2.gz XZVFIGLGVPPLKN-VHSXEESVSA-N 0 2 260.297 0.893 20 30 CCEDLN CCC(=O)C(=O)N=c1nc(C(C)(C)OC)[nH]s1 ZINC000634147867 371910697 /nfs/dbraw/zinc/91/06/97/371910697.db2.gz CEFGRBTUJNIAPV-LURJTMIESA-N 0 2 257.315 0.327 20 30 CCEDLN COC(=O)c1cncc(C(=O)N=c2[nH][nH]c(C)c2C#N)c1 ZINC000517417894 249219227 /nfs/dbraw/zinc/21/92/27/249219227.db2.gz QPXZPOUJBQWWHJ-UHFFFAOYSA-N 0 2 285.263 0.446 20 30 CCEDLN C=CCCCS(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000291833391 388939883 /nfs/dbraw/zinc/93/98/83/388939883.db2.gz GOMAOBTXAUKAPB-JTQLQIEISA-N 0 2 287.341 0.291 20 30 CCEDLN C=CCCCS(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000291833391 388939884 /nfs/dbraw/zinc/93/98/84/388939884.db2.gz GOMAOBTXAUKAPB-JTQLQIEISA-N 0 2 287.341 0.291 20 30 CCEDLN C=CC[C@H](CO)NC(=O)C(=O)Nc1ncc(CC)s1 ZINC000190714014 388997641 /nfs/dbraw/zinc/99/76/41/388997641.db2.gz BLSIKSJEHNFYME-MRVPVSSYSA-N 0 2 283.353 0.697 20 30 CCEDLN CCN(CC#N)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000358319142 389148643 /nfs/dbraw/zinc/14/86/43/389148643.db2.gz YGSIOPGXZUNWPE-UHFFFAOYSA-N 0 2 259.269 0.660 20 30 CCEDLN N#CCc1cccc(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000358352566 389149379 /nfs/dbraw/zinc/14/93/79/389149379.db2.gz HVMUGFSBBUMDQG-UHFFFAOYSA-N 0 2 257.253 0.506 20 30 CCEDLN CC(C)[C@H](C#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000343664322 389269660 /nfs/dbraw/zinc/26/96/60/389269660.db2.gz MPGKLMLFDVNBLW-JTQLQIEISA-N 0 2 273.296 0.952 20 30 CCEDLN N#Cc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1O ZINC000442646123 389852402 /nfs/dbraw/zinc/85/24/02/389852402.db2.gz GPCOOWWAWRFJCI-UHFFFAOYSA-N 0 2 259.225 0.018 20 30 CCEDLN N#CCCn1ccc(=NC(=O)c2c(O)cccc2O)[nH]1 ZINC000436649798 389981894 /nfs/dbraw/zinc/98/18/94/389981894.db2.gz UCDWZKZTHIZSLI-UHFFFAOYSA-N 0 2 272.264 0.882 20 30 CCEDLN N#Cc1nc(NC(=O)Cc2ccc(C(N)=O)cc2)[nH]c1C#N ZINC000488360496 390093114 /nfs/dbraw/zinc/09/31/14/390093114.db2.gz CTSUYPCCJGDOCN-UHFFFAOYSA-N 0 2 294.274 0.433 20 30 CCEDLN C[C@H]1CCC[C@H](C)N1C(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000584350742 390338129 /nfs/dbraw/zinc/33/81/29/390338129.db2.gz ZYZUMDSNFDJAMZ-UWVGGRQHSA-N 0 2 290.323 0.198 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NCC2(CC#N)CC2)s1 ZINC000584448171 390345209 /nfs/dbraw/zinc/34/52/09/390345209.db2.gz LJCWLYYBRLUUNO-UHFFFAOYSA-N 0 2 265.342 0.354 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@@H]2CC[C@H](C#N)C2)s1 ZINC000572994509 390817205 /nfs/dbraw/zinc/81/72/05/390817205.db2.gz UJQUAFJNDFTPSJ-JGVFFNPUSA-N 0 2 265.342 0.353 20 30 CCEDLN Cc1c(NS(=O)(=O)c2cncc(C#N)c2)cnn1C ZINC000357151006 144065315 /nfs/dbraw/zinc/06/53/15/144065315.db2.gz RPODBMZFQXVMCQ-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN N#Cc1ccc(NCc2n[nH]c(=O)[nH]2)cc1[N+](=O)[O-] ZINC000357539599 144099534 /nfs/dbraw/zinc/09/95/34/144099534.db2.gz SOAOANQEKPCPRW-UHFFFAOYSA-N 0 2 260.213 0.902 20 30 CCEDLN C=CCOCCCC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650816652 397765186 /nfs/dbraw/zinc/76/51/86/397765186.db2.gz BWSAUVLYHOLBOW-UHFFFAOYSA-N 0 2 278.312 0.179 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650816268 397765362 /nfs/dbraw/zinc/76/53/62/397765362.db2.gz PZZAIOIONIWTFZ-VIFPVBQESA-N 0 2 278.312 0.178 20 30 CCEDLN C=CC[C@H](CC)NC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651770462 411933139 /nfs/dbraw/zinc/93/31/39/411933139.db2.gz UVMAYOIYEZYCSQ-JTQLQIEISA-N 0 2 279.344 0.690 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000354782236 262285713 /nfs/dbraw/zinc/28/57/13/262285713.db2.gz DNIMDHVYLJGEIK-MRVPVSSYSA-N 0 2 266.253 0.967 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2[C@@H]3CCCO[C@H]23)[nH]c1C#N ZINC000356340117 303216376 /nfs/dbraw/zinc/21/63/76/303216376.db2.gz MIUPRWGEJRFDCZ-QUNWWBBNSA-N 0 2 257.253 0.517 20 30 CCEDLN CC1(C#N)CN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C1 ZINC000280609784 328235919 /nfs/dbraw/zinc/23/59/19/328235919.db2.gz ZKEHMFOLTPIDFE-UHFFFAOYSA-N 0 2 285.263 0.422 20 30 CCEDLN COCCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000457202285 331215437 /nfs/dbraw/zinc/21/54/37/331215437.db2.gz INPFGHFTEWJROM-UHFFFAOYSA-N 0 2 279.252 0.913 20 30 CCEDLN Cc1cc(C(=O)N[C@@H](C#N)C2CC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000174727588 333006461 /nfs/dbraw/zinc/00/64/61/333006461.db2.gz PUOHKHLKKMZVSU-VIFPVBQESA-N 0 2 299.290 0.364 20 30 CCEDLN C=C[C@](C)(O)C(=O)N=c1nc(C2(C)CC2)[nH]s1 ZINC000529700809 333506128 /nfs/dbraw/zinc/50/61/28/333506128.db2.gz LHVWINBOLBWTNJ-NSHDSACASA-N 0 2 253.327 0.887 20 30 CCEDLN CC(C)(C)c1nc(Cn2c(=O)[nH]cc(C#N)c2=O)no1 ZINC000577177847 335317106 /nfs/dbraw/zinc/31/71/06/335317106.db2.gz HLHUKIWSYRZXDQ-UHFFFAOYSA-N 0 2 275.268 0.137 20 30 CCEDLN CCCC(=O)NCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000340054326 519872823 /nfs/dbraw/zinc/87/28/23/519872823.db2.gz JPOSAADKRRWRLV-UHFFFAOYSA-N 0 2 260.257 0.008 20 30 CCEDLN N#Cc1cnc(NCCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000450367467 534826917 /nfs/dbraw/zinc/82/69/17/534826917.db2.gz YNEMGHDKYIIDML-UHFFFAOYSA-N 0 2 289.255 0.730 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2cnnn2C)cc1C#N ZINC000794040832 581332491 /nfs/dbraw/zinc/33/24/91/581332491.db2.gz AIRPHBDJBIKSLO-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN C#CCNC(=O)[C@H](C)[NH+]1C[C@@H](C)N(C(=O)[O-])[C@H](C)C1 ZINC000738462266 581334682 /nfs/dbraw/zinc/33/46/82/581334682.db2.gz XWNBKPHWVWFZLL-MXWKQRLJSA-N 0 2 267.329 0.197 20 30 CCEDLN CC1(C)C[C@]1(C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000794160416 581351437 /nfs/dbraw/zinc/35/14/37/581351437.db2.gz JNMGFULDSXYYIG-KSBSHMNSSA-N 0 2 266.326 0.351 20 30 CCEDLN C=CC[C@@H](C)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000735067643 581610841 /nfs/dbraw/zinc/61/08/41/581610841.db2.gz MVLONPJHHHAYCH-MRVPVSSYSA-N 0 2 261.285 0.152 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)OC[C@H](C)C#N ZINC000770939316 581703884 /nfs/dbraw/zinc/70/38/84/581703884.db2.gz ZEQZPUQGULSDFI-MRVPVSSYSA-N 0 2 274.280 0.576 20 30 CCEDLN N#Cc1ccc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cc1 ZINC000730518234 581716646 /nfs/dbraw/zinc/71/66/46/581716646.db2.gz IFXKBVZYIIYSON-UHFFFAOYSA-N 0 2 294.274 0.582 20 30 CCEDLN COCCOCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770872093 581775580 /nfs/dbraw/zinc/77/55/80/581775580.db2.gz RIYAAKAPTVVXTI-JTQLQIEISA-N 0 2 279.296 0.365 20 30 CCEDLN C#CCCCC(=O)NS(=O)(=O)c1cccnc1 ZINC000759394644 581796803 /nfs/dbraw/zinc/79/68/03/581796803.db2.gz HYAAPRIHRUCFEB-UHFFFAOYSA-N 0 2 252.295 0.690 20 30 CCEDLN N#Cc1cnn(C(=O)c2ccc(-c3nc(=O)o[nH]3)cc2)c1N ZINC000732277253 581814942 /nfs/dbraw/zinc/81/49/42/581814942.db2.gz IHTPYGJSIJDJCI-UHFFFAOYSA-N 0 2 296.246 0.369 20 30 CCEDLN CC[C@@H](CC#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000762719402 581958369 /nfs/dbraw/zinc/95/83/69/581958369.db2.gz RNXWPLZPFZLETN-BQBZGAKWSA-N 0 2 254.315 0.351 20 30 CCEDLN N#Cc1nc(NC(=O)C2(C(=O)NC3CC3)CC2)[nH]c1C#N ZINC000749725627 582019427 /nfs/dbraw/zinc/01/94/27/582019427.db2.gz NEAGTEKQRAYFJC-UHFFFAOYSA-N 0 2 284.279 0.150 20 30 CCEDLN C[C@H]1CC(N=C(O)CS(=O)(=O)C(C)(C)C)=NO1 ZINC000768488988 582107246 /nfs/dbraw/zinc/10/72/46/582107246.db2.gz LYQIPKLUYHUOLX-ZETCQYMHSA-N 0 2 262.331 0.438 20 30 CCEDLN C#CCSCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000897677340 613009503 /nfs/dbraw/zinc/00/95/03/613009503.db2.gz MIESSGQNPXAHAO-SECBINFHSA-N 0 2 280.353 0.583 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+](CC(=O)[O-])C1CC1)C1CC1 ZINC000825967405 601461795 /nfs/dbraw/zinc/46/17/95/601461795.db2.gz WDKGAFIOQYOWII-CYBMUJFWSA-N 0 2 265.313 0.344 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+](CC(=O)[O-])C1CC1)C1CC1 ZINC000825967405 601461796 /nfs/dbraw/zinc/46/17/96/601461796.db2.gz WDKGAFIOQYOWII-CYBMUJFWSA-N 0 2 265.313 0.344 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000037598178 601463807 /nfs/dbraw/zinc/46/38/07/601463807.db2.gz ZNWSXGQDIANGPE-UHFFFAOYSA-N 0 2 254.330 0.960 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000037598178 601463809 /nfs/dbraw/zinc/46/38/09/601463809.db2.gz ZNWSXGQDIANGPE-UHFFFAOYSA-N 0 2 254.330 0.960 20 30 CCEDLN C#CC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCCC1 ZINC000922213684 612949551 /nfs/dbraw/zinc/94/95/51/612949551.db2.gz QUYAKWXPZYOEPT-MRVPVSSYSA-N 0 2 265.338 0.605 20 30 CCEDLN C#CCOc1ccccc1C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000819706220 613007837 /nfs/dbraw/zinc/00/78/37/613007837.db2.gz RDPGQBAKGGFTER-CQSZACIVSA-N 0 2 275.304 0.984 20 30 CCEDLN C#CCOc1ccccc1C[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000819706220 613007838 /nfs/dbraw/zinc/00/78/38/613007838.db2.gz RDPGQBAKGGFTER-CQSZACIVSA-N 0 2 275.304 0.984 20 30 CCEDLN C#Cc1ccccc1CC(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000810462456 613206570 /nfs/dbraw/zinc/20/65/70/613206570.db2.gz QZBQAJMQJUBNHR-UHFFFAOYSA-N 0 2 284.319 0.783 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910291589 613358888 /nfs/dbraw/zinc/35/88/88/613358888.db2.gz JYFCQPJHNKXGRN-MNOVXSKESA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCCC(=O)N1CC[N@@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823490455 613462592 /nfs/dbraw/zinc/46/25/92/613462592.db2.gz CKEKOSWBMKAISF-SNVBAGLBSA-N 0 2 255.318 0.363 20 30 CCEDLN C=CCCC(=O)N1CC[N@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823490455 613462593 /nfs/dbraw/zinc/46/25/93/613462593.db2.gz CKEKOSWBMKAISF-SNVBAGLBSA-N 0 2 255.318 0.363 20 30 CCEDLN C=CCCC[C@@H](NC(=O)Cn1cc[nH+]c1)C(=O)[O-] ZINC000910914362 613470597 /nfs/dbraw/zinc/47/05/97/613470597.db2.gz GLFRTKOAJWTCOW-SNVBAGLBSA-N 0 2 251.286 0.809 20 30 CCEDLN C=CCN(CC(=O)[O-])c1cc(NC[C@H](C)O)[nH+]cn1 ZINC000910395509 613644387 /nfs/dbraw/zinc/64/43/87/613644387.db2.gz KTKVQJZUEGVBHT-VIFPVBQESA-N 0 2 266.301 0.346 20 30 CCEDLN C=CCN(CC(=O)[O-])c1cc(NC[C@H](C)O)nc[nH+]1 ZINC000910395509 613644389 /nfs/dbraw/zinc/64/43/89/613644389.db2.gz KTKVQJZUEGVBHT-VIFPVBQESA-N 0 2 266.301 0.346 20 30 CCEDLN C=CCN(CC(=O)[O-])c1cc(NC[C@@H](C)O)[nH+]cn1 ZINC000910395507 613644402 /nfs/dbraw/zinc/64/44/02/613644402.db2.gz KTKVQJZUEGVBHT-SECBINFHSA-N 0 2 266.301 0.346 20 30 CCEDLN C=CCN(CC(=O)[O-])c1cc(NC[C@@H](C)O)nc[nH+]1 ZINC000910395507 613644403 /nfs/dbraw/zinc/64/44/03/613644403.db2.gz KTKVQJZUEGVBHT-SECBINFHSA-N 0 2 266.301 0.346 20 30 CCEDLN CCN1C[C@@H](C(=O)NOc2cccc(C#N)c2)CC1=O ZINC000870693904 615336185 /nfs/dbraw/zinc/33/61/85/615336185.db2.gz YJKYLVMUZOEJRD-NSHDSACASA-N 0 2 273.292 0.837 20 30 CCEDLN CN1CCC[C@H]([NH2+][C@@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000830934304 616208503 /nfs/dbraw/zinc/20/85/03/616208503.db2.gz DZJQVWOEYHUCKQ-QWHCGFSZSA-N 0 2 287.319 0.894 20 30 CCEDLN COCCNC(=O)C[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000831753042 616487595 /nfs/dbraw/zinc/48/75/95/616487595.db2.gz KZCRSNCQZNJXGF-ZDUSSCGKSA-N 0 2 291.307 0.036 20 30 CCEDLN COC1CC(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1 ZINC000860612776 616504157 /nfs/dbraw/zinc/50/41/57/616504157.db2.gz JVDDMMZFQXLWSI-RTBKNWGFSA-N 0 2 261.281 0.737 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@H]1C(=O)N[C@H]1CCCN(O)C1=O ZINC000908403133 635366667 /nfs/dbraw/zinc/36/66/67/635366667.db2.gz NVZNHJXYVYNZSH-ZHAHWJHGSA-N 0 2 292.339 0.572 20 30 CCEDLN Cc1[nH]ncc1CNS(=O)(=O)CC(C)(C)C#N ZINC000913974936 637479255 /nfs/dbraw/zinc/47/92/55/637479255.db2.gz ZJBLEQAJLWZVBR-UHFFFAOYSA-N 0 2 256.331 0.687 20 30 CCEDLN N#Cc1ncn(CCNC(=O)C(F)C(F)(F)F)n1 ZINC000811524285 640980055 /nfs/dbraw/zinc/98/00/55/640980055.db2.gz YEMPGPDHKVVNCJ-ZCFIWIBFSA-N 0 2 265.170 0.166 20 30 CCEDLN N#Cc1ncn(CCNC(=O)[C@@H](F)C(F)(F)F)n1 ZINC000811524285 640980058 /nfs/dbraw/zinc/98/00/58/640980058.db2.gz YEMPGPDHKVVNCJ-ZCFIWIBFSA-N 0 2 265.170 0.166 20 30 CCEDLN C[C@@H](O)CN(C)N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000841655297 642827091 /nfs/dbraw/zinc/82/70/91/642827091.db2.gz WWRBNYRDDXJBET-MRVPVSSYSA-N 0 2 253.258 0.947 20 30 CCEDLN C[C@H](CO)N(C)N=Cc1cc([N+](=O)[O-])ccc1O ZINC000842545072 642910438 /nfs/dbraw/zinc/91/04/38/642910438.db2.gz OBRFINLPAZLLIM-MRVPVSSYSA-N 0 2 253.258 0.947 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)o1 ZINC000843878575 643122275 /nfs/dbraw/zinc/12/22/75/643122275.db2.gz OALYQCBCXIZUQT-QMMMGPOBSA-N 0 2 287.279 0.995 20 30 CCEDLN C[C@H](CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N)n1cc[nH+]c1 ZINC000845500764 643323316 /nfs/dbraw/zinc/32/33/16/643323316.db2.gz BLFWWHQOOAPDBR-SNVBAGLBSA-N 0 2 298.368 0.830 20 30 CCEDLN N#CC(C(=O)N1CCCC1)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850752084 643811139 /nfs/dbraw/zinc/81/11/39/643811139.db2.gz KQPGVBMTLBGKLR-SNVBAGLBSA-N 0 2 272.308 0.774 20 30 CCEDLN N#CC(C(=O)NC1CC1)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850759851 643811373 /nfs/dbraw/zinc/81/13/73/643811373.db2.gz RQTQMFGFRDEHJP-VIFPVBQESA-N 0 2 258.281 0.430 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000850898861 643820581 /nfs/dbraw/zinc/82/05/81/643820581.db2.gz MOJOHGBTZWBPSY-IMSYWVGJSA-N 0 2 259.265 0.204 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2cc(C#N)ncn2)C1 ZINC000866282484 645513370 /nfs/dbraw/zinc/51/33/70/645513370.db2.gz KROPYYJMNHRVKX-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN COCCNC(=O)C(C#N)=C(O)c1ccc(C)n1C ZINC000193422905 649537625 /nfs/dbraw/zinc/53/76/25/649537625.db2.gz RWCJSTYZSIJHGW-JTQLQIEISA-N 0 2 263.297 0.419 20 30 CCEDLN CCC[C@@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120803880 798940722 /nfs/dbraw/zinc/94/07/22/798940722.db2.gz AHLQAGBJQWQBLZ-MRVPVSSYSA-N 0 2 250.302 0.570 20 30 CCEDLN CCCC1(CNc2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001120908918 798959705 /nfs/dbraw/zinc/95/97/05/798959705.db2.gz AZELJZBBWIKNAT-UHFFFAOYSA-N 0 2 262.313 0.937 20 30 CCEDLN N#Cc1ccnnc1NCCNC(=O)C(F)(F)F ZINC001164238338 802694262 /nfs/dbraw/zinc/69/42/62/802694262.db2.gz UFPRQOJZEAYMMA-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN N#Cc1cccc(-c2noc(-c3c[nH]c(=O)c(=O)[nH]3)n2)c1 ZINC001213928029 803706510 /nfs/dbraw/zinc/70/65/10/803706510.db2.gz NSZIJHSGZCHPFP-UHFFFAOYSA-N 0 2 281.231 0.652 20 30 CCEDLN COC(=O)C[C@H](Oc1[nH]c(=O)cc(C)c1C#N)C(=O)OC ZINC001226222024 805207188 /nfs/dbraw/zinc/20/71/88/805207188.db2.gz SKCJRWJFUZVBEV-VIFPVBQESA-N 0 2 294.263 0.451 20 30 CCEDLN CCCNC(=O)CCNC(O)=C1N=CC=CC1=O ZINC001251850220 807719885 /nfs/dbraw/zinc/71/98/85/807719885.db2.gz ABOGBUQUXMZJNR-QXMHVHEDSA-N 0 2 251.286 0.429 20 30 CCEDLN Cn1cc(S(=O)(=O)Nc2ccc(O)c(C#N)c2)cn1 ZINC001259826628 808779539 /nfs/dbraw/zinc/77/95/39/808779539.db2.gz DXTZHMWRPZUSCC-UHFFFAOYSA-N 0 2 278.293 0.798 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(C)s1 ZINC001260686874 808876394 /nfs/dbraw/zinc/87/63/94/808876394.db2.gz DIFUSWQTDVLBKZ-MRVPVSSYSA-N 0 2 288.350 0.790 20 30 CCEDLN C[C@@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@@H]1F ZINC001262690158 809396725 /nfs/dbraw/zinc/39/67/25/809396725.db2.gz UBZZEUNMVDESDO-APPZFPTMSA-N 0 2 266.276 0.130 20 30 CCEDLN CC#CC[N@@H+]1CC[C@H]1CN(C)C(=O)C[NH+]1CC[C@H](C)C1 ZINC001263812178 809575370 /nfs/dbraw/zinc/57/53/70/809575370.db2.gz IOKYGWXMELIXLK-GJZGRUSLSA-N 0 2 277.412 0.884 20 30 CCEDLN C=C[C@@H](CC)CC(=O)NCC1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001268867926 813124372 /nfs/dbraw/zinc/12/43/72/813124372.db2.gz WRWPPRYTAVENDI-JTQLQIEISA-N 0 2 293.371 0.661 20 30 CCEDLN C=C(C)CC[N@@H+]1CCO[C@H](CNC(=O)c2ncn[nH]2)C1 ZINC001035548804 819562337 /nfs/dbraw/zinc/56/23/37/819562337.db2.gz BMLUZASULYHDMX-LLVKDONJSA-N 0 2 279.344 0.202 20 30 CCEDLN C=C(C)CC[N@@H+]1C[C@@H](NC(=O)Cn2cc[nH+]c2)[C@H](OC)C1 ZINC001082394784 820955389 /nfs/dbraw/zinc/95/53/89/820955389.db2.gz FXDHGDIFKCNPGA-ZIAGYGMSSA-N 0 2 292.383 0.665 20 30 CCEDLN N#CCN1CC[C@@H]2CN(C(=O)C(F)C(F)(F)F)[C@@H]2C1 ZINC001084361054 821278993 /nfs/dbraw/zinc/27/89/93/821278993.db2.gz WSDBGFDMGZIUGE-HLTSFMKQSA-N 0 2 279.237 0.943 20 30 CCEDLN N#CCN1CC[C@@H]2CN(C(=O)[C@H](F)C(F)(F)F)[C@@H]2C1 ZINC001084361054 821278998 /nfs/dbraw/zinc/27/89/98/821278998.db2.gz WSDBGFDMGZIUGE-HLTSFMKQSA-N 0 2 279.237 0.943 20 30 CCEDLN N#Cc1ccc(C(=O)Nn2ccc(=O)[nH]c2=O)s1 ZINC001168868203 836025099 /nfs/dbraw/zinc/02/50/99/836025099.db2.gz AHCYGMPPZILNCJ-UHFFFAOYSA-N 0 2 262.250 0.266 20 30 CCEDLN C=CC[NH+]1CCN(C(=O)c2ccn(C)c2CC(=O)[O-])CC1 ZINC001177364120 842565644 /nfs/dbraw/zinc/56/56/44/842565644.db2.gz GJOCWYDAIYUGAA-UHFFFAOYSA-N 0 2 291.351 0.596 20 30 CCEDLN N#Cc1cccc(CCC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC001182341231 843775010 /nfs/dbraw/zinc/77/50/10/843775010.db2.gz HYVAOOQPHLBNQS-UHFFFAOYSA-N 0 2 271.280 0.631 20 30 CCEDLN N#Cc1cnc2ccnn2c1NS(=O)(=O)C1CCC1 ZINC001188105269 844826290 /nfs/dbraw/zinc/82/62/90/844826290.db2.gz SVQTYSPPSXARQM-UHFFFAOYSA-N 0 2 277.309 0.895 20 30 CCEDLN N#Cc1cc(C(=O)N(O)C(=N)c2nonc2N)ccc1O ZINC001193495166 846093481 /nfs/dbraw/zinc/09/34/81/846093481.db2.gz ZFIXIKGNQMOBDL-UHFFFAOYSA-N 0 2 288.223 0.086 20 30 CCEDLN C#CC[NH2+]C/C=C/CNC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC001274047732 848318902 /nfs/dbraw/zinc/31/89/02/848318902.db2.gz GHFXWDFUWKCJMO-SNAWJCMRSA-N 0 2 286.379 0.657 20 30 CCEDLN C=CCN1C(=O)C[C@@]2(CCC[N@H+](Cc3nc[nH]n3)C2)C1=O ZINC001274354508 848457061 /nfs/dbraw/zinc/45/70/61/848457061.db2.gz LMPMFTMOHAKSMJ-CQSZACIVSA-N 0 2 289.339 0.332 20 30 CCEDLN C#CCC[NH+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1CCC[N@@H+]1CC#C)C2 ZINC001095556178 848988096 /nfs/dbraw/zinc/98/80/96/848988096.db2.gz BYRLTJHXVPEKED-QZWWFDLISA-N 0 2 299.418 0.829 20 30 CCEDLN CC(C)C[C@H](C#N)NS(=O)(=O)N=S(C)(C)=O ZINC000903102460 852138499 /nfs/dbraw/zinc/13/84/99/852138499.db2.gz NXOBEXLDZINYEU-MRVPVSSYSA-N 0 2 267.376 0.487 20 30 CCEDLN N#CCN1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001481626923 892925783 /nfs/dbraw/zinc/92/57/83/892925783.db2.gz WAEHKIOIIYOVEC-ZETCQYMHSA-N 0 2 253.199 0.458 20 30 CCEDLN N#CCN1CC(CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001481626923 892925788 /nfs/dbraw/zinc/92/57/88/892925788.db2.gz WAEHKIOIIYOVEC-ZETCQYMHSA-N 0 2 253.199 0.458 20 30 CCEDLN C[C@H](C#N)C(=O)NC1(CNC(=O)c2[nH]ncc2F)CC1 ZINC001410809400 899583244 /nfs/dbraw/zinc/58/32/44/899583244.db2.gz XGEIVQNHUOHOMY-SSDOTTSWSA-N 0 2 279.275 0.087 20 30 CCEDLN CCC(CC)(CCO)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001458229269 901976957 /nfs/dbraw/zinc/97/69/57/901976957.db2.gz OYLYAOCSQVJJKR-UHFFFAOYSA-N 0 2 294.355 0.546 20 30 CCEDLN C=CC[C@@H](C)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001293502821 906481381 /nfs/dbraw/zinc/48/13/81/906481381.db2.gz NONYEMPSHNOCFG-SECBINFHSA-N 0 2 288.307 0.961 20 30 CCEDLN CC(C)NC(=O)CCNC(O)=C1N=CC=CC1=O ZINC001318765474 909881895 /nfs/dbraw/zinc/88/18/95/909881895.db2.gz LRBVXEJVSWFLLW-QXMHVHEDSA-N 0 2 251.286 0.428 20 30 CCEDLN C=CCCC(=O)N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)CC1(C)C ZINC001330183039 916459465 /nfs/dbraw/zinc/45/94/65/916459465.db2.gz GYUMXIBWSISXRN-SNVBAGLBSA-N 0 2 293.371 0.803 20 30 CCEDLN C=CCCC(=O)N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)CC1(C)C ZINC001330183039 916459477 /nfs/dbraw/zinc/45/94/77/916459477.db2.gz GYUMXIBWSISXRN-SNVBAGLBSA-N 0 2 293.371 0.803 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC001332613866 918311808 /nfs/dbraw/zinc/31/18/08/918311808.db2.gz OMXYVMNXGIEJJE-VHSXEESVSA-N 0 2 263.297 0.591 20 30 CCEDLN C[C@@H]1C[C@H](C)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336433825 920773218 /nfs/dbraw/zinc/77/32/18/920773218.db2.gz WNZROIWZXRVWGC-DTORHVGOSA-N 0 2 262.313 0.428 20 30 CCEDLN COc1cc(NC(=O)c2[nH]c(=O)c(C#N)cc2C)[nH]n1 ZINC001418463322 922150709 /nfs/dbraw/zinc/15/07/09/922150709.db2.gz GUINVTSYYXQFTN-UHFFFAOYSA-N 0 2 273.252 0.951 20 30 CCEDLN CN1CC[C@H](C(=O)[C@@H](C#N)c2cccc(F)n2)C1=O ZINC001342670659 923049274 /nfs/dbraw/zinc/04/92/74/923049274.db2.gz BJVFHGSEJIKDNN-BDAKNGLRSA-N 0 2 261.256 0.875 20 30 CCEDLN CCn1ccnc1[C@H](C#N)C(=O)CO[C@H]1CCOC1 ZINC001349714226 925029489 /nfs/dbraw/zinc/02/94/89/925029489.db2.gz ZPNJMGBDLVLLQZ-WDEREUQCSA-N 0 2 263.297 0.885 20 30 CCEDLN C=CC[C@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C)C(=O)[O-] ZINC001350768050 925274375 /nfs/dbraw/zinc/27/43/75/925274375.db2.gz IZLPFZNRLDSAQC-BBBLOLIVSA-N 0 2 263.297 0.669 20 30 CCEDLN N#CCc1cccc(NC(=O)CC2SC(=N)NC2=O)n1 ZINC001362842558 928560859 /nfs/dbraw/zinc/56/08/59/928560859.db2.gz QEKPHFQEAAXKID-MRVPVSSYSA-N 0 2 289.320 0.643 20 30 CCEDLN Cc1ccc(C)c(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)c1 ZINC001363184256 928954851 /nfs/dbraw/zinc/95/48/51/928954851.db2.gz IYYCVWHXXDZYEN-UHFFFAOYSA-N 0 2 283.287 0.908 20 30 CCEDLN CC(C)CC[C@H](CO)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363740520 929536930 /nfs/dbraw/zinc/53/69/30/929536930.db2.gz CIWNNTPUKUBMIN-SECBINFHSA-N 0 2 280.328 0.154 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])[C@@H]1CCC2(C[C@H]1F)OCCO2 ZINC001588419923 958196222 /nfs/dbraw/zinc/19/62/22/958196222.db2.gz IBEAACVXKFJSQU-GHMZBOCLSA-N 0 2 271.288 0.640 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])[C@@H]1CCC2(C[C@H]1F)OCCO2 ZINC001588419923 958196228 /nfs/dbraw/zinc/19/62/28/958196228.db2.gz IBEAACVXKFJSQU-GHMZBOCLSA-N 0 2 271.288 0.640 20 30 CCEDLN N#CCc1ccc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC001571065888 960820744 /nfs/dbraw/zinc/82/07/44/960820744.db2.gz CIQUHZJIZVQQIT-CYBMUJFWSA-N 0 2 298.302 0.901 20 30 CCEDLN N#CCc1ccc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC001571065888 960820755 /nfs/dbraw/zinc/82/07/55/960820755.db2.gz CIQUHZJIZVQQIT-CYBMUJFWSA-N 0 2 298.302 0.901 20 30 CCEDLN CC[N@H+](Cc1cc(=O)n2ncc(C#N)c2[nH]1)[C@H](C)C(=O)[O-] ZINC001573881540 961281041 /nfs/dbraw/zinc/28/10/41/961281041.db2.gz PVVVCSKNDQRWBS-MRVPVSSYSA-N 0 2 289.295 0.602 20 30 CCEDLN CC[N@@H+](Cc1cc(=O)n2ncc(C#N)c2[nH]1)[C@H](C)C(=O)[O-] ZINC001573881540 961281060 /nfs/dbraw/zinc/28/10/60/961281060.db2.gz PVVVCSKNDQRWBS-MRVPVSSYSA-N 0 2 289.295 0.602 20 30 CCEDLN C=C(Cl)C[N@H+](CC)CCNC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC001573338686 962880005 /nfs/dbraw/zinc/88/00/05/962880005.db2.gz GBGYKRBWLMYVMO-VHSXEESVSA-N 0 2 274.748 0.898 20 30 CCEDLN C=C(Cl)C[N@@H+](CC)CCNC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC001573338686 962880011 /nfs/dbraw/zinc/88/00/11/962880011.db2.gz GBGYKRBWLMYVMO-VHSXEESVSA-N 0 2 274.748 0.898 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@@H](Cn2cc[nH+]c2)C(=O)[O-])cc1 ZINC001588510653 983556527 /nfs/dbraw/zinc/55/65/27/983556527.db2.gz GVBMHYINRNZOPX-ZDUSSCGKSA-N 0 2 283.287 0.748 20 30 CCEDLN CC[N@H+](CC(=O)[O-])CC(=O)N[C@@](C)(C#N)C1CC1 ZINC001596222581 983615210 /nfs/dbraw/zinc/61/52/10/983615210.db2.gz WWKFZGCABPVANH-LBPRGKRZSA-N 0 2 253.302 0.201 20 30 CCEDLN CC[N@@H+](CC(=O)[O-])CC(=O)N[C@@](C)(C#N)C1CC1 ZINC001596222581 983615213 /nfs/dbraw/zinc/61/52/13/983615213.db2.gz WWKFZGCABPVANH-LBPRGKRZSA-N 0 2 253.302 0.201 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCCCn1cc[nH+]c1 ZINC001588624788 983734991 /nfs/dbraw/zinc/73/49/91/983734991.db2.gz WPEHPQRFCCHNHN-UHFFFAOYSA-N 0 2 251.286 0.810 20 30 CCEDLN CC(=O)N[C@@H]1CC[N@H+](Cc2cccc(C(=O)[O-])c2C#N)C1 ZINC001589121545 985395727 /nfs/dbraw/zinc/39/57/27/985395727.db2.gz ZWVIBWRZTCZBNJ-GFCCVEGCSA-N 0 2 287.319 0.967 20 30 CCEDLN CC(=O)N[C@@H]1CC[N@@H+](Cc2cccc(C(=O)[O-])c2C#N)C1 ZINC001589121545 985395738 /nfs/dbraw/zinc/39/57/38/985395738.db2.gz ZWVIBWRZTCZBNJ-GFCCVEGCSA-N 0 2 287.319 0.967 20 30 CCEDLN CC(C)C[C@H](C(=O)N(CC#N)CC(=O)[O-])n1cc[nH+]c1 ZINC001591118179 991781220 /nfs/dbraw/zinc/78/12/20/991781220.db2.gz NHSHIWZYUGLXPJ-LLVKDONJSA-N 0 2 278.312 0.907 20 30 CCEDLN C[N@H+](CCC#N)C[C@@H](O)CNc1ccc(CC(=O)[O-])cc1 ZINC001598468780 991991666 /nfs/dbraw/zinc/99/16/66/991991666.db2.gz KBBPYIQJBDUHDG-AWEZNQCLSA-N 0 2 291.351 0.932 20 30 CCEDLN C[N@@H+](CCC#N)C[C@@H](O)CNc1ccc(CC(=O)[O-])cc1 ZINC001598468780 991991670 /nfs/dbraw/zinc/99/16/70/991991670.db2.gz KBBPYIQJBDUHDG-AWEZNQCLSA-N 0 2 291.351 0.932 20 30 CCEDLN C[C@@]([NH2+]CC(=O)NCC#N)(C(=O)[O-])c1ccc(F)cc1 ZINC001593230756 994366166 /nfs/dbraw/zinc/36/61/66/994366166.db2.gz LEKIFGXPUZUPPZ-ZDUSSCGKSA-N 0 2 279.271 0.355 20 30 CCEDLN COCC#CC[N@H+](C)[C@H](COC1CCC1)C(=O)[O-] ZINC001599139897 998110789 /nfs/dbraw/zinc/11/07/89/998110789.db2.gz ZSJHVAVKFGFSHV-GFCCVEGCSA-N 0 2 255.314 0.590 20 30 CCEDLN COCC#CC[N@@H+](C)[C@H](COC1CCC1)C(=O)[O-] ZINC001599139897 998110799 /nfs/dbraw/zinc/11/07/99/998110799.db2.gz ZSJHVAVKFGFSHV-GFCCVEGCSA-N 0 2 255.314 0.590 20 30 CCEDLN N#Cc1ccc(CNC(=O)c2nc(=O)[nH][nH]2)c(F)c1 ZINC000105653645 349722750 /nfs/dbraw/zinc/72/27/50/349722750.db2.gz IUFJBMLAQRXPOR-UHFFFAOYSA-N 0 2 261.216 0.039 20 30 CCEDLN Cc1cc(N2CCC(O)(C(=O)[O-])CC2)c(C#N)c[nH+]1 ZINC000600676442 362030823 /nfs/dbraw/zinc/03/08/23/362030823.db2.gz WEOQYBDINXPWKF-UHFFFAOYSA-N 0 2 261.281 0.678 20 30 CCEDLN C[C@H](C(=O)N=c1[nH][nH]cc1C#N)N1[C@H](C)CC[C@H]1C ZINC000601641063 362337296 /nfs/dbraw/zinc/33/72/96/362337296.db2.gz NBVAIVGRHLRAGH-OPRDCNLKSA-N 0 2 261.329 0.903 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2nncs2)o1 ZINC000342465970 137095378 /nfs/dbraw/zinc/09/53/78/137095378.db2.gz OSNUCEGDLURQSZ-UHFFFAOYSA-N 0 2 256.268 0.804 20 30 CCEDLN C[C@H]1CN(S(=O)(=O)c2ccc(C#N)o2)C[C@@H]1O ZINC000344745033 137210949 /nfs/dbraw/zinc/21/09/49/137210949.db2.gz VOBRLOGGUPVWAD-CBAPKCEASA-N 0 2 256.283 0.153 20 30 CCEDLN COc1ccc(CC(=O)NC2=NC(=O)CN2)cc1OC ZINC000050222852 348470503 /nfs/dbraw/zinc/47/05/03/348470503.db2.gz BSWFRJIKNSLOCP-UHFFFAOYSA-N 0 2 277.280 0.689 20 30 CCEDLN N#Cc1c[nH]c(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)c1 ZINC000538831509 290889738 /nfs/dbraw/zinc/88/97/38/290889738.db2.gz GEGGBXVTQWWNIN-UHFFFAOYSA-N 0 2 286.295 0.730 20 30 CCEDLN Cc1cc(C#N)ccc1S(=O)(=O)Nc1nnn(C)n1 ZINC000235734981 352187880 /nfs/dbraw/zinc/18/78/80/352187880.db2.gz DYNVNZIYLCJFHP-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2C[C@@]23CCOC3)[nH]c1C#N ZINC000368128951 303216750 /nfs/dbraw/zinc/21/67/50/303216750.db2.gz LNGPOILKELZPGN-JMCQJSRRSA-N 0 2 257.253 0.518 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)Nc2cncnc2)c1 ZINC000336790183 355163046 /nfs/dbraw/zinc/16/30/46/355163046.db2.gz KWYSTZVBJKIANQ-UHFFFAOYSA-N 0 2 261.266 0.544 20 30 CCEDLN C[C@H]1[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1(F)F ZINC000359826329 356904148 /nfs/dbraw/zinc/90/41/48/356904148.db2.gz JRLRYVFGBJWDAN-MHTLYPKNSA-N 0 2 251.196 0.993 20 30 CCEDLN COc1cc(NC(=O)C(=O)N2CC[C@@](F)(C#N)C2)ccn1 ZINC000588640000 359326659 /nfs/dbraw/zinc/32/66/59/359326659.db2.gz HDUOJVQIIBROME-CYBMUJFWSA-N 0 2 292.270 0.493 20 30 CCEDLN C[C@H](NC(=O)c1cccs1)C(=O)N=c1[nH][nH]cc1C#N ZINC000589820457 359402872 /nfs/dbraw/zinc/40/28/72/359402872.db2.gz QDCUPEPNEZSVOP-ZETCQYMHSA-N 0 2 289.320 0.522 20 30 CCEDLN CO[C@@H](C)c1nc(Cn2c(=O)[nH]cc(C#N)c2=O)cs1 ZINC000592354428 359823842 /nfs/dbraw/zinc/82/38/42/359823842.db2.gz ZLTHDFZIOVDVKS-ZETCQYMHSA-N 0 2 292.320 0.620 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCCN2C(=O)C2CC2)c1C#N ZINC000592948224 359993144 /nfs/dbraw/zinc/99/31/44/359993144.db2.gz WTTXZWWQQNOEJH-NSHDSACASA-N 0 2 287.323 0.351 20 30 CCEDLN CC(C)n1cnc(NS(=O)(=O)c2cncc(C#N)c2)n1 ZINC000593283580 360060941 /nfs/dbraw/zinc/06/09/41/360060941.db2.gz IZAOYOOYFQMXRZ-UHFFFAOYSA-N 0 2 292.324 0.926 20 30 CCEDLN C[C@@H](CC#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000597598924 361155503 /nfs/dbraw/zinc/15/55/03/361155503.db2.gz AULZSTOVOPBKDF-QMMMGPOBSA-N 0 2 263.301 0.766 20 30 CCEDLN CCc1nnc(NCc2n[nH]c(=O)[nH]2)c(C#N)c1CC ZINC000301623429 201101015 /nfs/dbraw/zinc/10/10/15/201101015.db2.gz FLEMTAZLFSDHBT-UHFFFAOYSA-N 0 2 273.300 0.497 20 30 CCEDLN CCOCCn1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)cn1 ZINC000598701125 361490064 /nfs/dbraw/zinc/49/00/64/361490064.db2.gz QRZSVYZQMBPILX-UHFFFAOYSA-N 0 2 288.311 0.497 20 30 CCEDLN CN1CCOc2ccc(C(=O)N=c3[nH][nH]cc3C#N)cc21 ZINC000598911758 361530842 /nfs/dbraw/zinc/53/08/42/361530842.db2.gz PBQKYTJLAGBUID-UHFFFAOYSA-N 0 2 283.291 0.784 20 30 CCEDLN C=CCCn1cc(C[N@H+]2C[C@H](OC)C[C@@]2(C)C(=O)[O-])nn1 ZINC000634695198 372141084 /nfs/dbraw/zinc/14/10/84/372141084.db2.gz QJAWWEQMGPBPPE-OCCSQVGLSA-N 0 2 294.355 0.918 20 30 CCEDLN C=CCCn1cc(C[N@@H+]2C[C@H](OC)C[C@@]2(C)C(=O)[O-])nn1 ZINC000634695198 372141088 /nfs/dbraw/zinc/14/10/88/372141088.db2.gz QJAWWEQMGPBPPE-OCCSQVGLSA-N 0 2 294.355 0.918 20 30 CCEDLN N#Cc1nc(NC(=O)COC[C@H]2CCCO2)[nH]c1C#N ZINC000049493303 284508336 /nfs/dbraw/zinc/50/83/36/284508336.db2.gz YDTAHQMMRVLFTF-MRVPVSSYSA-N 0 2 275.268 0.287 20 30 CCEDLN N#Cc1ccc(C(=O)NCCCc2nc(=O)[nH][nH]2)cc1O ZINC000188592982 388934014 /nfs/dbraw/zinc/93/40/14/388934014.db2.gz ABHYQCDNDQIVHR-UHFFFAOYSA-N 0 2 287.279 0.038 20 30 CCEDLN C[C@H]1CCN(S(=O)(=O)CCCCC#N)[C@@H]1CO ZINC000190696338 388997670 /nfs/dbraw/zinc/99/76/70/388997670.db2.gz DFCKUVQJINEYQA-WDEREUQCSA-N 0 2 260.359 0.713 20 30 CCEDLN Cc1c(C#N)cccc1C(=O)NCCc1nc(N)no1 ZINC000338225329 389093922 /nfs/dbraw/zinc/09/39/22/389093922.db2.gz KQPMMTZZKOXTML-UHFFFAOYSA-N 0 2 271.280 0.635 20 30 CCEDLN C=CC[C@@H](CO)CNC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000358340813 389149603 /nfs/dbraw/zinc/14/96/03/389149603.db2.gz QIPBDVLSMAPZEL-SECBINFHSA-N 0 2 290.323 0.588 20 30 CCEDLN Cc1nsc(NCCc2nc(N)no2)c1C#N ZINC000342293655 389207603 /nfs/dbraw/zinc/20/76/03/389207603.db2.gz MENAGZLTFQNOSP-UHFFFAOYSA-N 0 2 250.287 0.773 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187642940 260043019 /nfs/dbraw/zinc/04/30/19/260043019.db2.gz MKKFAPJUKCMZEV-SNVBAGLBSA-N 0 2 269.330 0.657 20 30 CCEDLN C=CC[C@H](CC)NC(=O)N=c1ncn(CC(=O)OCC)[nH]1 ZINC000425699814 389655610 /nfs/dbraw/zinc/65/56/10/389655610.db2.gz AIYRRWFDHJXDJE-JTQLQIEISA-N 0 2 295.343 0.739 20 30 CCEDLN C[C@@H](CN(C)C(=O)c1ccc(C#N)c(O)c1)c1nn[nH]n1 ZINC000442814760 389864195 /nfs/dbraw/zinc/86/41/95/389864195.db2.gz VLKBTRKPTOSLLU-QMMMGPOBSA-N 0 2 286.295 0.653 20 30 CCEDLN O=C(NCC#CCO)c1ccc([N+](=O)[O-])cc1O ZINC000436527736 389978892 /nfs/dbraw/zinc/97/88/92/389978892.db2.gz DZAOFTIBIRHAMD-UHFFFAOYSA-N 0 2 250.210 0.026 20 30 CCEDLN N#C[C@@]1(NC(=O)c2ccc([N+](=O)[O-])cc2O)CCOC1 ZINC000436936425 389987582 /nfs/dbraw/zinc/98/75/82/389987582.db2.gz FPXYMNVKVSZLBW-LBPRGKRZSA-N 0 2 277.236 0.713 20 30 CCEDLN C=CC[C@@H](CO)CNC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000542436691 390260810 /nfs/dbraw/zinc/26/08/10/390260810.db2.gz TXVYVUCUJNJILY-SNVBAGLBSA-N 0 2 281.360 0.761 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000646353980 390670453 /nfs/dbraw/zinc/67/04/53/390670453.db2.gz FUSBQIDQFXCVLQ-SNVBAGLBSA-N 0 2 279.344 0.351 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)CCC2CCCC2)c1=O ZINC000647140425 390779216 /nfs/dbraw/zinc/77/92/16/390779216.db2.gz HITSAMKCNNYOHL-UHFFFAOYSA-N 0 2 275.308 0.948 20 30 CCEDLN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)Nc2nn(C)cc2C#N)C1 ZINC000531780776 390878341 /nfs/dbraw/zinc/87/83/41/390878341.db2.gz LTHPWCRRTNPEJV-NXEZZACHSA-N 0 2 297.384 0.926 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3nncn3c2)c1C#N ZINC000357233428 144071354 /nfs/dbraw/zinc/07/13/54/144071354.db2.gz PXDVHOFVQRXFRS-UHFFFAOYSA-N 0 2 267.252 0.307 20 30 CCEDLN NC(=O)[C@H]1CC[C@H](C/N=C/c2cc([N+](=O)[O-])ccc2O)O1 ZINC000159838836 261195472 /nfs/dbraw/zinc/19/54/72/261195472.db2.gz PASGJSFKHHUFQA-TXMWFUAZSA-N 0 2 293.279 0.752 20 30 CCEDLN O=C1CN(CC/N=C/c2cc([N+](=O)[O-])ccc2O)CCN1 ZINC000272684024 263008107 /nfs/dbraw/zinc/00/81/07/263008107.db2.gz ZZQVMQHDHDGGRI-RIYZIHGNSA-N 0 2 292.295 0.151 20 30 CCEDLN Cc1cc(C(=O)N2CC(C)(C#N)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000281787744 263071997 /nfs/dbraw/zinc/07/19/97/263071997.db2.gz LVRCZGHQZTURDK-UHFFFAOYSA-N 0 2 299.290 0.730 20 30 CCEDLN C=CCCC[C@@H](C)NC(=O)C(=O)N=c1nc(C)n(C)[nH]1 ZINC000340165527 263082322 /nfs/dbraw/zinc/08/23/22/263082322.db2.gz UNGAYJZXQXCIKE-SECBINFHSA-N 0 2 279.344 0.345 20 30 CCEDLN CN(C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1(C#N)CCC1 ZINC000342100235 263386715 /nfs/dbraw/zinc/38/67/15/263386715.db2.gz VCASJQNBCFJUTQ-UHFFFAOYSA-N 0 2 299.290 0.954 20 30 CCEDLN N#Cc1cc2c(nc1NCCc1nc(N)no1)CCC2 ZINC000531253384 268194745 /nfs/dbraw/zinc/19/47/45/268194745.db2.gz SQHFARGEQKMONQ-UHFFFAOYSA-N 0 2 270.296 0.892 20 30 CCEDLN Cc1cc(=NC(=O)N2CCO[C@H](C#N)C2)[nH]nc1C ZINC000343562406 301046222 /nfs/dbraw/zinc/04/62/22/301046222.db2.gz SFRPFPGNZZJPRV-SNVBAGLBSA-N 0 2 261.285 0.272 20 30 CCEDLN Cc1cn2ccnc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)c2n1 ZINC000432403337 302327829 /nfs/dbraw/zinc/32/78/29/302327829.db2.gz RRPNQYDOMUHNEW-UHFFFAOYSA-N 0 2 292.262 0.756 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2[C@H]3CCCO[C@H]32)[nH]c1C#N ZINC000356340110 303216415 /nfs/dbraw/zinc/21/64/15/303216415.db2.gz MIUPRWGEJRFDCZ-BDODKLCJSA-N 0 2 257.253 0.517 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCCCS2(=O)=O)[nH]c1C#N ZINC000361387040 303216428 /nfs/dbraw/zinc/21/64/28/303216428.db2.gz SDMTVYXEKSQRLM-SECBINFHSA-N 0 2 293.308 0.059 20 30 CCEDLN CC(C)(C)OC(=O)N1CCN(C(=O)CC#N)[C@H](C#N)C1 ZINC000187709559 327859361 /nfs/dbraw/zinc/85/93/61/327859361.db2.gz PZCHXFOMEJVOBV-SNVBAGLBSA-N 0 2 278.312 0.872 20 30 CCEDLN C=CCC[C@H](CO)NS(=O)(=O)NCC(F)(F)F ZINC000320814498 328552539 /nfs/dbraw/zinc/55/25/39/328552539.db2.gz XOAMQWLUBZWXOQ-SSDOTTSWSA-N 0 2 276.280 0.300 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)N=c1cc(C)c(C)n[nH]1 ZINC000491339261 332193138 /nfs/dbraw/zinc/19/31/38/332193138.db2.gz OTFMKNFZMWAFEF-LLVKDONJSA-N 0 2 260.297 0.381 20 30 CCEDLN C#CC[N@H+](C)CCCNc1[nH+]cnc(-n2cccn2)c1N ZINC000491702315 332296361 /nfs/dbraw/zinc/29/63/61/332296361.db2.gz VSDXZIYNPLUONG-UHFFFAOYSA-N 0 2 285.355 0.612 20 30 CCEDLN C[C@@H](Sc1n[n-]c(=[NH2+])n1C)C(=O)NC1(C#N)CCC1 ZINC000569120096 334856686 /nfs/dbraw/zinc/85/66/86/334856686.db2.gz ZLNYERJAYQKIPH-SSDOTTSWSA-N 0 2 280.357 0.271 20 30 CCEDLN C[C@@H]1CCCC[C@H]1NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000577396589 335348085 /nfs/dbraw/zinc/34/80/85/335348085.db2.gz ZSDWCGDQUGWWCO-MWLCHTKSSA-N 0 2 290.323 0.103 20 30 CCEDLN C=C[C@@H](C)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000344572130 527395640 /nfs/dbraw/zinc/39/56/40/527395640.db2.gz WUEXCLNIKIKGGT-MRVPVSSYSA-N 0 2 265.317 0.084 20 30 CCEDLN C=C[C@H](CO)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000350518309 527583935 /nfs/dbraw/zinc/58/39/35/527583935.db2.gz ZOQUZUCOWOHUFO-MRVPVSSYSA-N 0 2 253.306 0.123 20 30 CCEDLN Cc1ccnc2[nH]c([C@H](C#N)C(=O)c3cnn(C)n3)nc21 ZINC000793161892 581285980 /nfs/dbraw/zinc/28/59/80/581285980.db2.gz XPMHYUSDJMDPGZ-MRVPVSSYSA-N 0 2 281.279 0.885 20 30 CCEDLN CC1(C)C[C@@]1(C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000794160411 581351634 /nfs/dbraw/zinc/35/16/34/581351634.db2.gz JNMGFULDSXYYIG-KBUNVGBDSA-N 0 2 266.326 0.351 20 30 CCEDLN C[C@@H]1CCCN1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000752961281 581523332 /nfs/dbraw/zinc/52/33/32/581523332.db2.gz ARCXXBFIKXAHSW-LRZCVGBLSA-N 0 2 292.339 0.707 20 30 CCEDLN O=c1cn[nH]c(=S)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000766479454 581568614 /nfs/dbraw/zinc/56/86/14/581568614.db2.gz YOFSWUYYMDZQLD-UHFFFAOYSA-N 0 2 293.264 0.423 20 30 CCEDLN C=CCCC[N@@H+](C)Cn1nc(C(=O)[O-])ccc1=O ZINC000736102461 581696391 /nfs/dbraw/zinc/69/63/91/581696391.db2.gz IRCOMHXUNSDLFZ-UHFFFAOYSA-N 0 2 251.286 0.797 20 30 CCEDLN C=CCCC[N@H+](C)Cn1nc(C(=O)[O-])ccc1=O ZINC000736102461 581696395 /nfs/dbraw/zinc/69/63/95/581696395.db2.gz IRCOMHXUNSDLFZ-UHFFFAOYSA-N 0 2 251.286 0.797 20 30 CCEDLN CC(C)C[C@H](C#N)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000730542644 581719452 /nfs/dbraw/zinc/71/94/52/581719452.db2.gz XXSROXIIUZAFLF-SECBINFHSA-N 0 2 288.311 0.126 20 30 CCEDLN CCC/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC000730815755 581737678 /nfs/dbraw/zinc/73/76/78/581737678.db2.gz LEARGTSJKIUUFN-QMMMGPOBSA-N 0 2 293.352 0.803 20 30 CCEDLN CCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cnccn2)S1 ZINC000730815755 581737680 /nfs/dbraw/zinc/73/76/80/581737680.db2.gz LEARGTSJKIUUFN-QMMMGPOBSA-N 0 2 293.352 0.803 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCCOC1 ZINC000770869434 581775424 /nfs/dbraw/zinc/77/54/24/581775424.db2.gz WMVYZAUCHMJJRO-VHSXEESVSA-N 0 2 261.281 0.738 20 30 CCEDLN N#CCC1(COC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1 ZINC000744278389 581837760 /nfs/dbraw/zinc/83/77/60/581837760.db2.gz CFPLDHUGDJKTTJ-UHFFFAOYSA-N 0 2 287.279 0.308 20 30 CCEDLN N=C1NC(=O)[C@H](CC(=O)NCC#Cc2ccccc2)S1 ZINC000745421627 581875255 /nfs/dbraw/zinc/87/52/55/581875255.db2.gz PVQIHJZMVINKCQ-NSHDSACASA-N 0 2 287.344 0.711 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)NCCc1n[nH]c(=S)o1 ZINC000773108207 581909047 /nfs/dbraw/zinc/90/90/47/581909047.db2.gz ZCYWXXYFYDVORR-QMMMGPOBSA-N 0 2 271.342 0.998 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)NCCC1N=NC(=S)O1 ZINC000773108207 581909049 /nfs/dbraw/zinc/90/90/49/581909049.db2.gz ZCYWXXYFYDVORR-QMMMGPOBSA-N 0 2 271.342 0.998 20 30 CCEDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000817772224 597471544 /nfs/dbraw/zinc/47/15/44/597471544.db2.gz MOVMAKQYDJDCQX-PELKAZGASA-N 0 2 253.302 0.200 20 30 CCEDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000817772224 597471548 /nfs/dbraw/zinc/47/15/48/597471548.db2.gz MOVMAKQYDJDCQX-PELKAZGASA-N 0 2 253.302 0.200 20 30 CCEDLN C#CCOCCNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000803103097 612988707 /nfs/dbraw/zinc/98/87/07/612988707.db2.gz QBXDGGTUWCEDIX-UHFFFAOYSA-N 0 2 264.237 0.680 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910048040 613040761 /nfs/dbraw/zinc/04/07/61/613040761.db2.gz CBOSAQXZOYOLIO-NXEZZACHSA-N 0 2 261.281 0.038 20 30 CCEDLN C#CCNC(=O)CN(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000131769730 613327736 /nfs/dbraw/zinc/32/77/36/613327736.db2.gz JWOMXZISGPFKEM-UHFFFAOYSA-N 0 2 290.348 0.166 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910294365 613356029 /nfs/dbraw/zinc/35/60/29/613356029.db2.gz QDHSMCYJVLPTSJ-ZYHUDNBSSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCCCS(=O)(=O)Nc1nc2n(c1C#N)CCOC2 ZINC000903691044 613469589 /nfs/dbraw/zinc/46/95/89/613469589.db2.gz CPLLBBJUPCCCSB-UHFFFAOYSA-N 0 2 296.352 0.993 20 30 CCEDLN C=C[C@H](C)O[N-]C(=O)C1([NH+]2CCOCC2)CCC1 ZINC000846547343 613483711 /nfs/dbraw/zinc/48/37/11/613483711.db2.gz DJWZTDXNGOVTQO-NSHDSACASA-N 0 2 254.330 0.864 20 30 CCEDLN CC#CC(=O)Nc1cc(N2CC[NH+](C)CC2)cc[nH+]1 ZINC000870666905 613520154 /nfs/dbraw/zinc/52/01/54/613520154.db2.gz MQXBNNSRVKEOCZ-UHFFFAOYSA-N 0 2 258.325 0.795 20 30 CCEDLN C=CCCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000103801687 613569851 /nfs/dbraw/zinc/56/98/51/613569851.db2.gz XWTZFAVMWVUYOI-UHFFFAOYSA-N 0 2 261.281 0.993 20 30 CCEDLN C=CCN(C(=O)C[C@H]1SC(=N)NC1=O)[C@H](C)COC ZINC000855371436 613605402 /nfs/dbraw/zinc/60/54/02/613605402.db2.gz BHLOSQZNNYTHAO-RKDXNWHRSA-N 0 2 285.369 0.592 20 30 CCEDLN C=CC[NH+]1CCN(C(=O)c2ccc3oc(=O)nc-3[n-]2)CC1 ZINC000957314837 613716928 /nfs/dbraw/zinc/71/69/28/613716928.db2.gz QKGFWPTYAOCQJN-UHFFFAOYSA-N 0 2 288.307 0.872 20 30 CCEDLN C=CCOC[C@H](NC(=O)C(F)(F)F)C(=O)OC ZINC000797761592 613882215 /nfs/dbraw/zinc/88/22/15/613882215.db2.gz HOWLFXHWJJAZOK-LURJTMIESA-N 0 2 255.192 0.409 20 30 CCEDLN CC[C@@H](CS(=O)(=O)Nc1c(C#N)c(C)nn1C)OC ZINC000903173705 615495193 /nfs/dbraw/zinc/49/51/93/615495193.db2.gz UNXTWCAJXJMTCU-VIFPVBQESA-N 0 2 286.357 0.767 20 30 CCEDLN CCc1[nH+]c(C=Nn2c(=O)[n-][nH]c2=O)c2ccccn21 ZINC000814233273 615738377 /nfs/dbraw/zinc/73/83/77/615738377.db2.gz IYKFOGUZOFGPBJ-UHFFFAOYSA-N 0 2 272.268 0.782 20 30 CCEDLN CN(C)c1ccc2c(c1)NC(=O)C2=[NH+][N-]c1nc[nH]n1 ZINC000807997016 616020105 /nfs/dbraw/zinc/02/01/05/616020105.db2.gz PTNATQFLMNOZJX-UHFFFAOYSA-N 0 2 271.284 0.639 20 30 CCEDLN C#CC[N@H+]1CCCC[C@H]1CNC(=O)[C@H]1CCC[NH+]1C ZINC001024365534 623301535 /nfs/dbraw/zinc/30/15/35/623301535.db2.gz CEDZGAUZRUAFBO-UONOGXRCSA-N 0 2 263.385 0.685 20 30 CCEDLN N#CCNC(=O)CNC(=O)c1cccc(Cl)c1O ZINC000804820919 624639979 /nfs/dbraw/zinc/63/99/79/624639979.db2.gz SMDFNOCISXFUIG-UHFFFAOYSA-N 0 2 267.672 0.415 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)N1CCC[C@H]([N@H+](C)CCF)C1 ZINC001027446593 625887638 /nfs/dbraw/zinc/88/76/38/625887638.db2.gz OTKQVEKSLXGOFI-GJZGRUSLSA-N 0 2 295.402 0.976 20 30 CCEDLN O=[N+]([O-])c1cc(C=NN[C@H]2CCS(=O)(=O)C2)ccc1O ZINC000916239791 637893951 /nfs/dbraw/zinc/89/39/51/637893951.db2.gz LNSBBCUHSVASOU-VIFPVBQESA-N 0 2 299.308 0.411 20 30 CCEDLN C#CC[NH+]1CCC(N(C)C(=O)c2[nH]nc(C)c2[O-])CC1 ZINC001005255511 639893994 /nfs/dbraw/zinc/89/39/94/639893994.db2.gz IYQFFKJUCMOWEW-UHFFFAOYSA-N 0 2 276.340 0.593 20 30 CCEDLN O=C1NC(=O)C(=NNCc2ccccc2Cl)C(=O)N1 ZINC000814218743 641059775 /nfs/dbraw/zinc/05/97/75/641059775.db2.gz GZERXMWZLQEXDS-UHFFFAOYSA-N 0 2 280.671 0.152 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@@H]1C(=O)N[C@@H]1CCN(O)C1=O ZINC000820120471 641459335 /nfs/dbraw/zinc/45/93/35/641459335.db2.gz OSQOIRMJSSAHAN-AVPPRXQKSA-N 0 2 278.312 0.182 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)c1cc(F)c(O)c(F)c1 ZINC000820471056 641507895 /nfs/dbraw/zinc/50/78/95/641507895.db2.gz LYZWDGGYKCGTPN-SECBINFHSA-N 0 2 286.234 0.780 20 30 CCEDLN N#CCCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000827483503 642009612 /nfs/dbraw/zinc/00/96/12/642009612.db2.gz NCEXBFVSHTXXAC-QMMMGPOBSA-N 0 2 267.226 0.945 20 30 CCEDLN N#CCCN1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000827483503 642009616 /nfs/dbraw/zinc/00/96/16/642009616.db2.gz NCEXBFVSHTXXAC-QMMMGPOBSA-N 0 2 267.226 0.945 20 30 CCEDLN NC(=O)[C@H]1C[C@@H](/N=C/c2cc([N+](=O)[O-])ccc2O)C1 ZINC000844272164 643194655 /nfs/dbraw/zinc/19/46/55/643194655.db2.gz VUVULYPRMDELEH-KGHCOLEYSA-N 0 2 263.253 0.983 20 30 CCEDLN COC[C@@H](C#N)OC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000857067795 644460640 /nfs/dbraw/zinc/46/06/40/644460640.db2.gz RHRMDGSHZQJTSG-ZCFIWIBFSA-N 0 2 282.218 0.525 20 30 CCEDLN N#CC(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1nc2ccccc2[nH]1 ZINC000860450755 644802374 /nfs/dbraw/zinc/80/23/74/644802374.db2.gz ZNDJJQGXZVUUNG-AXTRIDKLSA-N 0 2 298.302 0.772 20 30 CCEDLN N#C[C@@H](C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1nc2ccccc2[nH]1 ZINC000860450755 644802381 /nfs/dbraw/zinc/80/23/81/644802381.db2.gz ZNDJJQGXZVUUNG-AXTRIDKLSA-N 0 2 298.302 0.772 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2ccc(C#N)nn2)C1 ZINC000866281903 645512650 /nfs/dbraw/zinc/51/26/50/645512650.db2.gz CPODPDKGAHQVEO-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCC1CC1 ZINC000122863507 645940723 /nfs/dbraw/zinc/94/07/23/645940723.db2.gz JMNLFDYAYHYTLH-SNVBAGLBSA-N 0 2 261.281 0.738 20 30 CCEDLN CC[C@@H](C)CN(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120897078 798956735 /nfs/dbraw/zinc/95/67/35/798956735.db2.gz ZEVRVEVBBRTDRS-MRVPVSSYSA-N 0 2 250.302 0.428 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C[C@@H]1CCOC1 ZINC001122715117 799288583 /nfs/dbraw/zinc/28/85/83/799288583.db2.gz XNACCUFKXJPVHS-UWVGGRQHSA-N 0 2 261.281 0.738 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(Cl)ncc1C#N ZINC001159319901 801790668 /nfs/dbraw/zinc/79/06/68/801790668.db2.gz HFQQUGUPUMNGGD-SSDOTTSWSA-N 0 2 265.660 0.291 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nc(Cl)ncc1C#N ZINC001159319901 801790672 /nfs/dbraw/zinc/79/06/72/801790672.db2.gz HFQQUGUPUMNGGD-SSDOTTSWSA-N 0 2 265.660 0.291 20 30 CCEDLN N#Cc1c(Cl)ccnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160850486 802032161 /nfs/dbraw/zinc/03/21/61/802032161.db2.gz ZDIICYHKIKRTCX-ZCFIWIBFSA-N 0 2 295.711 0.554 20 30 CCEDLN C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1cc[nH+]cc1 ZINC001225291220 805120470 /nfs/dbraw/zinc/12/04/70/805120470.db2.gz PQFBAMNLTHAPIG-NSHDSACASA-N 0 2 273.310 0.919 20 30 CCEDLN CC[C@@H](C#CC(=O)OC)Oc1nc2nc[nH]c2c(=S)[nH]1 ZINC001226786407 805281770 /nfs/dbraw/zinc/28/17/70/805281770.db2.gz QLMWRDQEMNPLKN-ZETCQYMHSA-N 0 2 292.320 0.975 20 30 CCEDLN C=C[C@@H]1O[C@@H](Oc2nc(O)cc(=O)[nH]2)[C@H]2OC(C)(C)O[C@@H]12 ZINC001228390237 805442917 /nfs/dbraw/zinc/44/29/17/805442917.db2.gz FHRYGPBTQLXDNH-JGBZZBSPSA-N 0 2 296.279 0.698 20 30 CCEDLN N#CCCN1CC(Oc2cc(O)cc(O)c2[N+](=O)[O-])C1 ZINC001228972709 805494592 /nfs/dbraw/zinc/49/45/92/805494592.db2.gz CSLRJPGJHMDQHV-UHFFFAOYSA-N 0 2 279.252 0.983 20 30 CCEDLN N#Cc1cc(NS(=O)(=O)c2cn[nH]c2)ccc1O ZINC001260960868 808892282 /nfs/dbraw/zinc/89/22/82/808892282.db2.gz SVMXQMAIGVKFGB-UHFFFAOYSA-N 0 2 264.266 0.788 20 30 CCEDLN C#CC[NH2+]CC(=O)N1CC[N@@H+](C)C[C@@H]1CC(C)C ZINC001263231545 809488113 /nfs/dbraw/zinc/48/81/13/809488113.db2.gz KNRXVDWCLLHLNM-ZDUSSCGKSA-N 0 2 251.374 0.398 20 30 CCEDLN C=CCCC(=O)N[C@H]1CC[N@H+](Cc2n[nH]c(=O)[n-]2)[C@@H]1C ZINC001264693358 809673209 /nfs/dbraw/zinc/67/32/09/809673209.db2.gz JHNSTGQCNBXPNV-ZJUUUORDSA-N 0 2 279.344 0.556 20 30 CCEDLN C=CCCC(=O)N[C@H]1CC[N@@H+](Cc2n[nH]c(=O)[n-]2)[C@@H]1C ZINC001264693358 809673211 /nfs/dbraw/zinc/67/32/11/809673211.db2.gz JHNSTGQCNBXPNV-ZJUUUORDSA-N 0 2 279.344 0.556 20 30 CCEDLN COCC#CC[N@@H+](C)CCCNC(=O)Cc1[nH]cc[nH+]1 ZINC001265944797 809902050 /nfs/dbraw/zinc/90/20/50/809902050.db2.gz QYIJGOZVAMCSAK-UHFFFAOYSA-N 0 2 278.356 0.040 20 30 CCEDLN C=CC(C)(C)C(=O)N(C)CC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001268244886 812410859 /nfs/dbraw/zinc/41/08/59/812410859.db2.gz IMQWXAGYTDFXNE-UHFFFAOYSA-N 0 2 281.360 0.613 20 30 CCEDLN C=CC(C)(C)C(=O)N(C)CC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001268244886 812410862 /nfs/dbraw/zinc/41/08/62/812410862.db2.gz IMQWXAGYTDFXNE-UHFFFAOYSA-N 0 2 281.360 0.613 20 30 CCEDLN C#CCC[NH+]1CCO[C@H](CNC(=O)C[N@@H+](C)C2CCC2)C1 ZINC001270658820 813878248 /nfs/dbraw/zinc/87/82/48/813878248.db2.gz SDVZHKDKUOIUHV-OAHLLOKOSA-N 0 2 293.411 0.311 20 30 CCEDLN C=C(C)CCC(=O)N(C)CC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001272028138 814756429 /nfs/dbraw/zinc/75/64/29/814756429.db2.gz RGUZPUUDGZURJV-UHFFFAOYSA-N 0 2 281.360 0.757 20 30 CCEDLN C=C(C)CCC(=O)N(C)CC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001272028138 814756434 /nfs/dbraw/zinc/75/64/34/814756434.db2.gz RGUZPUUDGZURJV-UHFFFAOYSA-N 0 2 281.360 0.757 20 30 CCEDLN C=CC[N@@H+]1CCO[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035337074 819478883 /nfs/dbraw/zinc/47/88/83/819478883.db2.gz PMTXGXXDYOYSQI-JTQLQIEISA-N 0 2 280.328 0.040 20 30 CCEDLN C=CC[N@H+]1CCO[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1 ZINC001035337074 819478886 /nfs/dbraw/zinc/47/88/86/819478886.db2.gz PMTXGXXDYOYSQI-JTQLQIEISA-N 0 2 280.328 0.040 20 30 CCEDLN N#CCN1CC[C@@H]2CN(C(=O)Cc3c[nH+]c[nH]3)[C@@H]2C1 ZINC001084686394 821351077 /nfs/dbraw/zinc/35/10/77/821351077.db2.gz BQOBOHVCLXSEQC-ZYHUDNBSSA-N 0 2 259.313 0.008 20 30 CCEDLN C=CC[N@H+]1CC[C@@H]1CN(C)C(=O)c1n[nH]c(C)c1[O-] ZINC001085550113 821786298 /nfs/dbraw/zinc/78/62/98/821786298.db2.gz LLGYQFDYIRHJNX-SNVBAGLBSA-N 0 2 264.329 0.756 20 30 CCEDLN C=CC[N@@H+]1CC[C@@H]1CN(C)C(=O)c1n[nH]c(C)c1[O-] ZINC001085550113 821786300 /nfs/dbraw/zinc/78/63/00/821786300.db2.gz LLGYQFDYIRHJNX-SNVBAGLBSA-N 0 2 264.329 0.756 20 30 CCEDLN N#Cc1nccnc1NCCNC(=O)C(F)C(F)(F)F ZINC001094182759 841553977 /nfs/dbraw/zinc/55/39/77/841553977.db2.gz MQOUGSDGMXXAES-ZETCQYMHSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1nccnc1NCCNC(=O)[C@H](F)C(F)(F)F ZINC001094182759 841553983 /nfs/dbraw/zinc/55/39/83/841553983.db2.gz MQOUGSDGMXXAES-ZETCQYMHSA-N 0 2 291.208 0.777 20 30 CCEDLN C=CCC1(S(=O)(=O)Nc2c(C(N)=O)c(C)nn2C)CC1 ZINC001190766354 845492289 /nfs/dbraw/zinc/49/22/89/845492289.db2.gz RGDZQWCASWPMGM-UHFFFAOYSA-N 0 2 298.368 0.678 20 30 CCEDLN CCOC(=O)c1ccc(NS(=O)(=O)CC#N)cn1 ZINC001192938984 845943162 /nfs/dbraw/zinc/94/31/62/845943162.db2.gz JUXIRUPMSFCTRJ-UHFFFAOYSA-N 0 2 269.282 0.524 20 30 CCEDLN COC(=O)c1cc(C#N)cc(NS(=O)(=O)[C@@H](C)C#N)c1 ZINC001193157222 846007940 /nfs/dbraw/zinc/00/79/40/846007940.db2.gz BZQCVHDWYMSDPE-QMMMGPOBSA-N 0 2 293.304 0.999 20 30 CCEDLN C#Cc1cnc(NC(=O)c2cc(C(=O)OC)n[nH]2)c(C#C)n1 ZINC001194282261 846264043 /nfs/dbraw/zinc/26/40/43/846264043.db2.gz FZSFLDDVCQLATK-UHFFFAOYSA-N 0 2 295.258 0.201 20 30 CCEDLN C#Cc1cnc(NC(=O)c2cc(C(=O)OC)[nH]n2)c(C#C)n1 ZINC001194282261 846264046 /nfs/dbraw/zinc/26/40/46/846264046.db2.gz FZSFLDDVCQLATK-UHFFFAOYSA-N 0 2 295.258 0.201 20 30 CCEDLN COC(=O)n1ncc(C#N)c1NC(=O)c1nc(C)co1 ZINC001195763392 846611665 /nfs/dbraw/zinc/61/16/65/846611665.db2.gz DSPOZOKUPQHAHX-UHFFFAOYSA-N 0 2 275.224 0.918 20 30 CCEDLN C#Cc1ccc(NS(=O)(=O)c2cnc(C)n2C)cn1 ZINC001198364660 847094894 /nfs/dbraw/zinc/09/48/94/847094894.db2.gz YZWBXRGRXMCAIY-UHFFFAOYSA-N 0 2 276.321 0.906 20 30 CCEDLN Cn1ncc2c1nc(N=NC1CCC(O)CC1)[nH]c2=O ZINC001116771035 855830687 /nfs/dbraw/zinc/83/06/87/855830687.db2.gz BKPLUTIDUMMZLR-UHFFFAOYSA-N 0 2 276.300 0.772 20 30 CCEDLN C#CCONC(=O)[C@@H]1CC(=O)N(C)c2ccccc21 ZINC001118786909 856442595 /nfs/dbraw/zinc/44/25/95/856442595.db2.gz QFQHRGQLUQTYOY-LLVKDONJSA-N 0 2 258.277 0.818 20 30 CCEDLN COCC#CC[NH+]1CC[C@H]1CNC(=O)C[N@H+](C)C(C)C ZINC001323358370 912291539 /nfs/dbraw/zinc/29/15/39/912291539.db2.gz SHRBQZOYFKKDGK-AWEZNQCLSA-N 0 2 281.400 0.167 20 30 CCEDLN CC(C)c1ocnc1Cn1c(=O)[nH]cc(C#N)c1=O ZINC001328379472 915153634 /nfs/dbraw/zinc/15/36/34/915153634.db2.gz YVGVIUPOCREAJU-UHFFFAOYSA-N 0 2 260.253 0.568 20 30 CCEDLN C=C[C@@](C)(CC)C(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001481692763 893022513 /nfs/dbraw/zinc/02/25/13/893022513.db2.gz QTRONJXIPPVLAM-HZMBPMFUSA-N 0 2 293.371 0.803 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@H](O)CC(C)(C)C)c(C#N)c1=O ZINC001364177195 893990376 /nfs/dbraw/zinc/99/03/76/893990376.db2.gz PNLZRQYBFROXOV-QMMMGPOBSA-N 0 2 280.328 0.154 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N1C[C@@H]2C[C@H]1C[NH+]2CCC=C ZINC001032453631 897588486 /nfs/dbraw/zinc/58/84/86/897588486.db2.gz HPWLAYQZUSOCJE-JYJNAYRXSA-N 0 2 287.407 0.945 20 30 CCEDLN CC[C@@H](C)[C@@](C)(O)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001364532061 898162532 /nfs/dbraw/zinc/16/25/32/898162532.db2.gz JOBVMLNEPNMJTN-OQPBUACISA-N 0 2 280.328 0.154 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)c2ccc(F)c(F)c2)c1=O ZINC001412920155 902360661 /nfs/dbraw/zinc/36/06/61/902360661.db2.gz GECFEETWUZARMT-UHFFFAOYSA-N 0 2 291.213 0.569 20 30 CCEDLN CC[C@@H](C)CCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339769016 921822997 /nfs/dbraw/zinc/82/29/97/921822997.db2.gz DJVLMSBEUNEGTL-MRVPVSSYSA-N 0 2 250.302 0.793 20 30 CCEDLN CCOC(C)(C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337843626 921298171 /nfs/dbraw/zinc/29/81/71/921298171.db2.gz AZTDFJGBJICNSX-UHFFFAOYSA-N 0 2 266.301 0.172 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC001339523087 921747475 /nfs/dbraw/zinc/74/74/75/921747475.db2.gz GSJUCVFHEGZWTH-ONGXEEELSA-N 0 2 263.297 0.591 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@]2(C)CC2(C)C)c(C#N)c1=O ZINC001336714294 920946615 /nfs/dbraw/zinc/94/66/15/920946615.db2.gz JIDDUPKPOIAYCQ-ZDUSSCGKSA-N 0 2 262.313 0.793 20 30 CCEDLN C#C[C@H](C)N(C)c1nnc(-c2c[nH]n(CC)c2=O)n1C ZINC001341788467 922671891 /nfs/dbraw/zinc/67/18/91/922671891.db2.gz GUCZVWZOOIVZRQ-VIFPVBQESA-N 0 2 274.328 0.862 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1cnccn1 ZINC001342679106 923051150 /nfs/dbraw/zinc/05/11/50/923051150.db2.gz APBUJTICNBOKOX-LLVKDONJSA-N 0 2 283.291 0.734 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CC1(C)COC1 ZINC001342895270 923126165 /nfs/dbraw/zinc/12/61/65/923126165.db2.gz OTWAYGXJMPVVGL-SECBINFHSA-N 0 2 261.281 0.738 20 30 CCEDLN N#CC(C(=O)CN1CCCCC1=O)c1ccncn1 ZINC001344659128 923661162 /nfs/dbraw/zinc/66/11/62/923661162.db2.gz XKIAFYVTJPWATL-SNVBAGLBSA-N 0 2 258.281 0.665 20 30 CCEDLN N#C[C@@H](C(=O)CN1CCCCC1=O)c1ccncn1 ZINC001344659128 923661170 /nfs/dbraw/zinc/66/11/70/923661170.db2.gz XKIAFYVTJPWATL-SNVBAGLBSA-N 0 2 258.281 0.665 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H](c2ncccn2)C2CC2)c(C#N)c1=O ZINC001421269655 924250373 /nfs/dbraw/zinc/25/03/73/924250373.db2.gz WHPZVFBAOGSNGX-SNVBAGLBSA-N 0 2 298.306 0.298 20 30 CCEDLN C=CC[C@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC001350768391 925275604 /nfs/dbraw/zinc/27/56/04/925275604.db2.gz LSBNMNVXWWUQNS-ONGXEEELSA-N 0 2 263.297 0.591 20 30 CCEDLN CN(C)c1cncc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)c1 ZINC001363746600 929540170 /nfs/dbraw/zinc/54/01/70/929540170.db2.gz YUPZTMIHRZXDSO-UHFFFAOYSA-N 0 2 286.295 0.150 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001602974421 971982986 /nfs/dbraw/zinc/98/29/86/971982986.db2.gz HVKQTEACHUKCMM-MJVIPROJSA-N 0 2 281.356 0.978 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001602974421 971982994 /nfs/dbraw/zinc/98/29/94/971982994.db2.gz HVKQTEACHUKCMM-MJVIPROJSA-N 0 2 281.356 0.978 20 30 CCEDLN CCC[N@H+](CC(=O)[O-])Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573752297 960556473 /nfs/dbraw/zinc/55/64/73/960556473.db2.gz GUYIVTNXGAHJHC-UHFFFAOYSA-N 0 2 289.295 0.603 20 30 CCEDLN CCC[N@@H+](CC(=O)[O-])Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001573752297 960556487 /nfs/dbraw/zinc/55/64/87/960556487.db2.gz GUYIVTNXGAHJHC-UHFFFAOYSA-N 0 2 289.295 0.603 20 30 CCEDLN C#CCCCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000236440702 960604761 /nfs/dbraw/zinc/60/47/61/960604761.db2.gz GIERMYMCFLAFQX-LLVKDONJSA-N 0 2 263.297 0.715 20 30 CCEDLN C#CCCCCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000236440702 960604775 /nfs/dbraw/zinc/60/47/75/960604775.db2.gz GIERMYMCFLAFQX-LLVKDONJSA-N 0 2 263.297 0.715 20 30 CCEDLN Cn1c[nH+]c(CCNC(=O)[C@@](C)(C#N)CC(=O)[O-])c1 ZINC001574462623 961548914 /nfs/dbraw/zinc/54/89/14/961548914.db2.gz FQOKIBNWOCIERO-GFCCVEGCSA-N 0 2 264.285 0.083 20 30 CCEDLN C#C[C@H]([NH2+]Cc1cc(C(=O)[O-])no1)[C@@H]1CCCO1 ZINC001588377083 983355087 /nfs/dbraw/zinc/35/50/87/983355087.db2.gz IUYFXFXFUBSUDF-ONGXEEELSA-N 0 2 250.254 0.643 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@H](Cn2cc[nH+]c2)C(=O)[O-])cc1 ZINC001588510651 983556599 /nfs/dbraw/zinc/55/65/99/983556599.db2.gz GVBMHYINRNZOPX-CYBMUJFWSA-N 0 2 283.287 0.748 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)[O-] ZINC001588563360 983645106 /nfs/dbraw/zinc/64/51/06/983645106.db2.gz RUYDCSKHDAAHDS-DGCLKSJQSA-N 0 2 284.356 0.321 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CCC[C@@H](O)[C@@H]1C(=O)[O-] ZINC001588563360 983645107 /nfs/dbraw/zinc/64/51/07/983645107.db2.gz RUYDCSKHDAAHDS-DGCLKSJQSA-N 0 2 284.356 0.321 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N(C)[C@H](C)C[NH+]1CCOCC1 ZINC001588606608 983697782 /nfs/dbraw/zinc/69/77/82/983697782.db2.gz AXHSACHZYUFMKY-GFCCVEGCSA-N 0 2 284.356 0.587 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC001588731059 984005051 /nfs/dbraw/zinc/00/50/51/984005051.db2.gz CKAOGOUYRUOSID-MFKMUULPSA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC001588731059 984005060 /nfs/dbraw/zinc/00/50/60/984005060.db2.gz CKAOGOUYRUOSID-MFKMUULPSA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC001588731600 984009050 /nfs/dbraw/zinc/00/90/50/984009050.db2.gz LCTGOKASNLINNI-MNOVXSKESA-N 0 2 266.301 0.008 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC001588731600 984009060 /nfs/dbraw/zinc/00/90/60/984009060.db2.gz LCTGOKASNLINNI-MNOVXSKESA-N 0 2 266.301 0.008 20 30 CCEDLN C=CCCC[C@@H](NC(=O)C[C@H]([NH3+])C(F)F)C(=O)[O-] ZINC001588789637 984199782 /nfs/dbraw/zinc/19/97/82/984199782.db2.gz GWVRRRCNFRGCIR-JGVFFNPUSA-N 0 2 264.272 0.895 20 30 CCEDLN C=CCN1CC[C@H]([N@H+](C)Cc2cccc(C(=O)[O-])n2)C1=O ZINC001588839435 984347284 /nfs/dbraw/zinc/34/72/84/984347284.db2.gz RHUVPXHHLGWETD-ZDUSSCGKSA-N 0 2 289.335 0.999 20 30 CCEDLN C=CCN1CC[C@H]([N@@H+](C)Cc2cccc(C(=O)[O-])n2)C1=O ZINC001588839435 984347289 /nfs/dbraw/zinc/34/72/89/984347289.db2.gz RHUVPXHHLGWETD-ZDUSSCGKSA-N 0 2 289.335 0.999 20 30 CCEDLN CC(C)(C#N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001589554228 987299661 /nfs/dbraw/zinc/29/96/61/987299661.db2.gz YRVSLOQHPZAPQH-QMMMGPOBSA-N 0 2 250.258 0.071 20 30 CCEDLN CC(C)(C#N)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001589554228 987299667 /nfs/dbraw/zinc/29/96/67/987299667.db2.gz YRVSLOQHPZAPQH-QMMMGPOBSA-N 0 2 250.258 0.071 20 30 CCEDLN CN(C)c1[nH+]cc(CN2CCC(C#N)(C(=O)[O-])CC2)n1C ZINC001598353947 991461808 /nfs/dbraw/zinc/46/18/08/991461808.db2.gz OZYPEAZKGFHJRT-UHFFFAOYSA-N 0 2 291.355 0.676 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@H]2CCOC2)cc1C#N ZINC000337619020 214183454 /nfs/dbraw/zinc/18/34/54/214183454.db2.gz PRBBKQLDKITXIG-QMMMGPOBSA-N 0 2 279.321 0.899 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NCC#Cc2ccccc2)s1 ZINC000352846969 529834570 /nfs/dbraw/zinc/83/45/70/529834570.db2.gz UJNWVXRLJQPCPJ-UHFFFAOYSA-N 0 2 286.360 0.712 20 30 CCEDLN COCC(COC)N1N=C(C)[C@@H](CCC#N)C1=O ZINC000601956078 362437969 /nfs/dbraw/zinc/43/79/69/362437969.db2.gz XRIZCXFSRIYVFE-LLVKDONJSA-N 0 2 253.302 0.786 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC[NH+](CCc2cnccn2)CC1 ZINC000601887623 362417318 /nfs/dbraw/zinc/41/73/18/362417318.db2.gz GIVMLLAGZDQVCT-GFCCVEGCSA-N 0 2 273.340 0.323 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2CCN2C2CCCC2)c1C#N ZINC000602189218 362548891 /nfs/dbraw/zinc/54/88/91/362548891.db2.gz NCDMJCFXPDDCCE-LBPRGKRZSA-N 0 2 273.340 0.967 20 30 CCEDLN C[C@@H](OC[C@H]1CCCO1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000069127828 136775357 /nfs/dbraw/zinc/77/53/57/136775357.db2.gz WHPFLQIFPGQNBP-RKDXNWHRSA-N 0 2 289.295 0.676 20 30 CCEDLN CCc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n[nH]1 ZINC000029667201 348113983 /nfs/dbraw/zinc/11/39/83/348113983.db2.gz YJUCZFSJJWSJDQ-UHFFFAOYSA-N 0 2 255.241 0.691 20 30 CCEDLN N#Cc1nc(NC(=O)C[C@@H]2CCCC(=O)N2)[nH]c1C#N ZINC000347915034 137363921 /nfs/dbraw/zinc/36/39/21/137363921.db2.gz SIJPICUZTRKIMA-ZETCQYMHSA-N 0 2 272.268 0.150 20 30 CCEDLN COc1cc(OC)cc(C(=O)NC2=NC(=O)CN2)c1 ZINC000050222812 348470734 /nfs/dbraw/zinc/47/07/34/348470734.db2.gz UVMJNQOFYWJORU-UHFFFAOYSA-N 0 2 263.253 0.494 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@@]2(C)CCOC2)cc1C#N ZINC000127824526 350178726 /nfs/dbraw/zinc/17/87/26/350178726.db2.gz PRRBQNNNKCAZPQ-ZDUSSCGKSA-N 0 2 293.348 0.877 20 30 CCEDLN Cc1cc(C(=O)N(CC#N)C2CC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000344123169 355785182 /nfs/dbraw/zinc/78/51/82/355785182.db2.gz JIHLWNJGIJEBNM-UHFFFAOYSA-N 0 2 299.290 0.873 20 30 CCEDLN N#Cc1ccc(Cl)c(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000353657981 356266836 /nfs/dbraw/zinc/26/68/36/356266836.db2.gz VOEYYHQSUYNYRI-UHFFFAOYSA-N 0 2 277.671 0.965 20 30 CCEDLN C[C@@]12CCC(=O)N1[C@H](C(=O)N=c1[nH][nH]cc1C#N)CS2 ZINC000610620430 363586992 /nfs/dbraw/zinc/58/69/92/363586992.db2.gz CWCIYOQZAYMAIY-QPUJVOFHSA-N 0 2 291.336 0.096 20 30 CCEDLN CCN1C[C@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1=O ZINC000588766346 359336040 /nfs/dbraw/zinc/33/60/40/359336040.db2.gz AJNZFRKOWBIHEW-SECBINFHSA-N 0 2 287.323 0.388 20 30 CCEDLN CC[C@@H](C#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000593672313 360132546 /nfs/dbraw/zinc/13/25/46/360132546.db2.gz AWFDTRBKAGJNBF-QMMMGPOBSA-N 0 2 263.301 0.766 20 30 CCEDLN Cc1nc(NC[C@@]2(OCCO)CCOC2)ccc1C#N ZINC000596428797 360892002 /nfs/dbraw/zinc/89/20/02/360892002.db2.gz IACPSFDLUAZXKN-AWEZNQCLSA-N 0 2 277.324 0.264 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N2CCOC2)cc1C#N ZINC000597721276 361211421 /nfs/dbraw/zinc/21/14/21/361211421.db2.gz OEEUOMQFILVBOC-UHFFFAOYSA-N 0 2 265.294 0.811 20 30 CCEDLN CCN(C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)[C@@H](C)C#N ZINC000598352143 361393864 /nfs/dbraw/zinc/39/38/64/361393864.db2.gz HFFKYYDZUZMPNN-ZETCQYMHSA-N 0 2 287.279 0.810 20 30 CCEDLN CCN(C(=O)CSc1n[nH]c(=O)[nH]1)[C@@H](C)C#N ZINC000598361899 361397098 /nfs/dbraw/zinc/39/70/98/361397098.db2.gz RXBJKHPZMPLHLJ-LURJTMIESA-N 0 2 255.303 0.363 20 30 CCEDLN Cc1cc(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)c(C)n1C ZINC000564454866 291280712 /nfs/dbraw/zinc/28/07/12/291280712.db2.gz ZWPQRJCKRCMRQP-UHFFFAOYSA-N 0 2 286.291 0.247 20 30 CCEDLN CC(=O)N[C@H](C)C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000331744060 204114273 /nfs/dbraw/zinc/11/42/73/204114273.db2.gz CBAWXFKBFCZVLE-ZCFIWIBFSA-N 0 2 261.285 0.044 20 30 CCEDLN N#Cc1nc(NC(=O)COC[C@@H]2CCCO2)[nH]c1C#N ZINC000049493305 284508471 /nfs/dbraw/zinc/50/84/71/284508471.db2.gz YDTAHQMMRVLFTF-QMMMGPOBSA-N 0 2 275.268 0.287 20 30 CCEDLN C=CC[C@@H](CC)NC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640337382 376330984 /nfs/dbraw/zinc/33/09/84/376330984.db2.gz NCHGJDXQTUOTPC-SECBINFHSA-N 0 2 277.328 0.734 20 30 CCEDLN C=CCCn1cc(C[NH2+][C@@H](CC)C(=O)NC)nn1 ZINC000657487216 413002634 /nfs/dbraw/zinc/00/26/34/413002634.db2.gz QIPLIDRQRGOKFA-NSHDSACASA-N 0 2 251.334 0.468 20 30 CCEDLN CC[C@@H](CC#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000183911674 388764391 /nfs/dbraw/zinc/76/43/91/388764391.db2.gz UIANTXGTLWFNQP-QMMMGPOBSA-N 0 2 287.279 0.033 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1cc(N2CCOCC2)ccn1 ZINC000190711584 388997935 /nfs/dbraw/zinc/99/79/35/388997935.db2.gz MFINMYFRLYUWKF-LBPRGKRZSA-N 0 2 291.351 0.585 20 30 CCEDLN CN(CCC#N)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000132612441 389226052 /nfs/dbraw/zinc/22/60/52/389226052.db2.gz JHGAVPFLVHCXDI-UHFFFAOYSA-N 0 2 259.269 0.660 20 30 CCEDLN CN1CC[C@@H](/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000150942117 389275088 /nfs/dbraw/zinc/27/50/88/389275088.db2.gz QMANKNOBGVJAQC-SRMXYGTFSA-N 0 2 263.253 0.950 20 30 CCEDLN C=C(C)[C@H]1OCC[C@H]1CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000281260754 389611885 /nfs/dbraw/zinc/61/18/85/389611885.db2.gz GJIUGVRGOGOJHV-WCBMZHEXSA-N 0 2 298.368 0.288 20 30 CCEDLN N#Cc1cc(F)c(C(=O)NCc2n[nH]c(=O)[nH]2)c(F)c1 ZINC000392721316 389774808 /nfs/dbraw/zinc/77/48/08/389774808.db2.gz OWURUBMHPHYJFA-UHFFFAOYSA-N 0 2 279.206 0.590 20 30 CCEDLN CC#CCCNC(=O)C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000440720938 390043336 /nfs/dbraw/zinc/04/33/36/390043336.db2.gz BBYVSCSGZABGMA-UHFFFAOYSA-N 0 2 294.380 0.726 20 30 CCEDLN C=C[C@@](C)(O)CC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000565308108 390501351 /nfs/dbraw/zinc/50/13/51/390501351.db2.gz TWHUFABHZQBTKM-TVQRCGJNSA-N 0 2 280.328 0.543 20 30 CCEDLN Cc1nnccc1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000572435043 390783458 /nfs/dbraw/zinc/78/34/58/390783458.db2.gz BTWAHESRPFQVSU-UHFFFAOYSA-N 0 2 268.280 0.931 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2c[nH]c(=O)c([N+](=O)[O-])c2)c1C#N ZINC000357227053 144070721 /nfs/dbraw/zinc/07/07/21/144070721.db2.gz FUYLCHBVZSFBCU-UHFFFAOYSA-N 0 2 288.223 0.273 20 30 CCEDLN C=CCCCNC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000448376929 261134692 /nfs/dbraw/zinc/13/46/92/261134692.db2.gz RDMWFAIOUSMANW-UHFFFAOYSA-N 0 2 279.344 0.476 20 30 CCEDLN C[C@@H]1CCC[C@@](C#N)(NC(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000185676605 262065690 /nfs/dbraw/zinc/06/56/90/262065690.db2.gz FRXMPUBNAQOTPJ-PRHODGIISA-N 0 2 295.368 0.779 20 30 CCEDLN CC1(C)CCCN(C(=O)CSc2n[nH]c(=O)[nH]2)[C@H]1C#N ZINC000277504156 263041399 /nfs/dbraw/zinc/04/13/99/263041399.db2.gz KMTFHVGDTLSCNP-QMMMGPOBSA-N 0 2 295.368 0.731 20 30 CCEDLN CCc1nn(C)cc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330630665 264000154 /nfs/dbraw/zinc/00/01/54/264000154.db2.gz DJEIJTYDEZWORB-UHFFFAOYSA-N 0 2 250.262 0.311 20 30 CCEDLN N#CCN(C(=O)CSc1n[nH]c(=O)[nH]1)C1CCCC1 ZINC000331172086 264146607 /nfs/dbraw/zinc/14/66/07/264146607.db2.gz ZTSKWYCWYSKMJX-UHFFFAOYSA-N 0 2 281.341 0.897 20 30 CCEDLN C[C@@H](C#N)CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000518947405 265240118 /nfs/dbraw/zinc/24/01/18/265240118.db2.gz DYYBULQYFXNEGB-LURJTMIESA-N 0 2 273.252 0.325 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000562997697 327739833 /nfs/dbraw/zinc/73/98/33/327739833.db2.gz HXTDJPYDVXASBO-YUMQZZPRSA-N 0 2 284.341 0.310 20 30 CCEDLN C#CCN(CC#N)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000281482568 328239844 /nfs/dbraw/zinc/23/98/44/328239844.db2.gz HUWPZLOVOPLQNN-UHFFFAOYSA-N 0 2 275.230 0.429 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc(-n2cccn2)cc1 ZINC000050223419 328390373 /nfs/dbraw/zinc/39/03/73/328390373.db2.gz HATODZLEDOVEQT-UHFFFAOYSA-N 0 2 269.264 0.663 20 30 CCEDLN N#C[C@@H]1N(Cc2n[nH]c(=O)[nH]2)CCC[C@]12CCCCO2 ZINC000569433970 327176568 /nfs/dbraw/zinc/17/65/68/327176568.db2.gz WNKFDTCEADDPMH-GXFFZTMASA-N 0 2 277.328 0.938 20 30 CCEDLN C#C[C@H]1COCCN1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000491647721 332264283 /nfs/dbraw/zinc/26/42/83/332264283.db2.gz ZEFYLGIYVNNJCV-VIFPVBQESA-N 0 2 276.248 0.775 20 30 CCEDLN Cc1nc(=NC(=O)NCc2ccc(CC#N)cc2)[nH]n1C ZINC000568628659 334833456 /nfs/dbraw/zinc/83/34/56/334833456.db2.gz ZAUWXSBZKGBBSK-UHFFFAOYSA-N 0 2 284.323 0.933 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000579276597 335730807 /nfs/dbraw/zinc/73/08/07/335730807.db2.gz TXTGUVJQJKVPDJ-UHFFFAOYSA-N 0 2 287.239 0.464 20 30 CCEDLN CCCC(=O)N1CCC[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330044707 527905667 /nfs/dbraw/zinc/90/56/67/527905667.db2.gz HSXCMVXXXOROMU-QMMMGPOBSA-N 0 2 281.316 0.758 20 30 CCEDLN CC(C)C[C@@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000742617355 581111892 /nfs/dbraw/zinc/11/18/92/581111892.db2.gz JDOCOBLXJSFHQZ-JGVFFNPUSA-N 0 2 268.342 0.597 20 30 CCEDLN O=C(C[C@H]1S/C(=N/C2CC2)NC1=O)NCC(F)(F)F ZINC000777608919 581123294 /nfs/dbraw/zinc/12/32/94/581123294.db2.gz IENJPNRUPDILOE-ZCFIWIBFSA-N 0 2 295.286 0.805 20 30 CCEDLN C[C@@H]1C[C@H](C)N1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000792083292 581247274 /nfs/dbraw/zinc/24/72/74/581247274.db2.gz XILLOFFGVTYZDZ-ZYKJOGJDSA-N 0 2 292.339 0.705 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738494323 581361558 /nfs/dbraw/zinc/36/15/58/581361558.db2.gz AJZIAMBQPVAUSZ-NXEZZACHSA-N 0 2 298.343 0.071 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000738494323 581361560 /nfs/dbraw/zinc/36/15/60/581361560.db2.gz AJZIAMBQPVAUSZ-NXEZZACHSA-N 0 2 298.343 0.071 20 30 CCEDLN N#Cc1ccc([C@@H](C(N)=O)[N@@H+]2CC[C@@H](NC(=O)[O-])C2)cc1 ZINC000740313576 581664485 /nfs/dbraw/zinc/66/44/85/581664485.db2.gz USYIQZLUSBLVNY-NEPJUHHUSA-N 0 2 288.307 0.427 20 30 CCEDLN N#Cc1ccc([C@@H](C(N)=O)[N@H+]2CC[C@@H](NC(=O)[O-])C2)cc1 ZINC000740313576 581664488 /nfs/dbraw/zinc/66/44/88/581664488.db2.gz USYIQZLUSBLVNY-NEPJUHHUSA-N 0 2 288.307 0.427 20 30 CCEDLN N#Cc1ccc(CNC(=O)C[C@@H]2SC(=N)NC2=O)cc1 ZINC000742525261 581784572 /nfs/dbraw/zinc/78/45/72/581784572.db2.gz YTPIXUHWRWATJI-JTQLQIEISA-N 0 2 288.332 0.731 20 30 CCEDLN N#CCc1cccc(C(=O)OCc2n[nH]c(=O)[nH]2)c1 ZINC000774922632 582002963 /nfs/dbraw/zinc/00/29/63/582002963.db2.gz BJMNVDGDJHKBBV-UHFFFAOYSA-N 0 2 258.237 0.933 20 30 CCEDLN CCOCCONC(=O)CNc1ccc(C#N)cn1 ZINC000775235300 582015310 /nfs/dbraw/zinc/01/53/10/582015310.db2.gz LYCFFPAONAZPBN-UHFFFAOYSA-N 0 2 264.285 0.449 20 30 CCEDLN CN(C)c1ccnc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000749724014 582019443 /nfs/dbraw/zinc/01/94/43/582019443.db2.gz AJJOIEAKXNJZEI-UHFFFAOYSA-N 0 2 281.279 0.866 20 30 CCEDLN N#Cc1ccccc1S(=O)(=O)Nc1cnn(CCO)c1 ZINC000751272420 582074474 /nfs/dbraw/zinc/07/44/74/582074474.db2.gz VIGJTWXQCYITRG-UHFFFAOYSA-N 0 2 292.320 0.548 20 30 CCEDLN C#CCCCS(=O)(=O)Nc1ncc2c(n1)COC2 ZINC000872006121 612985537 /nfs/dbraw/zinc/98/55/37/612985537.db2.gz OLONATVBVAYWBU-UHFFFAOYSA-N 0 2 267.310 0.662 20 30 CCEDLN N#Cc1ccsc1NC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134582 597534495 /nfs/dbraw/zinc/53/44/95/597534495.db2.gz JVOMGHGFYQDCDU-VIFPVBQESA-N 0 2 279.321 0.965 20 30 CCEDLN N#Cc1ccsc1NC(=O)C[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134582 597534497 /nfs/dbraw/zinc/53/44/97/597534497.db2.gz JVOMGHGFYQDCDU-VIFPVBQESA-N 0 2 279.321 0.965 20 30 CCEDLN C#CCSCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000892864131 613014999 /nfs/dbraw/zinc/01/49/99/613014999.db2.gz RUYZJIJYIPZOOU-SECBINFHSA-N 0 2 261.306 0.678 20 30 CCEDLN C[C@@H](CC#N)[N@H+](C)CCc1cn(CC(=O)[O-])nn1 ZINC000833516418 604918532 /nfs/dbraw/zinc/91/85/32/604918532.db2.gz VWLRXTYVLUYYON-VIFPVBQESA-N 0 2 251.290 0.139 20 30 CCEDLN C[C@@H](CC#N)[N@@H+](C)CCc1cn(CC(=O)[O-])nn1 ZINC000833516418 604918534 /nfs/dbraw/zinc/91/85/34/604918534.db2.gz VWLRXTYVLUYYON-VIFPVBQESA-N 0 2 251.290 0.139 20 30 CCEDLN C#CC[C@@H](CO)NC(=O)c1c(O)cc(F)cc1F ZINC000854544918 613028654 /nfs/dbraw/zinc/02/86/54/613028654.db2.gz YGCGSGSGJVGJMA-QMMMGPOBSA-N 0 2 255.220 0.784 20 30 CCEDLN C#CC[C@@H](CO)NC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000816673242 613029731 /nfs/dbraw/zinc/02/97/31/613029731.db2.gz UYJMKIMNZQXBJZ-JTQLQIEISA-N 0 2 285.303 0.758 20 30 CCEDLN C#C[C@@H](C)NC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000923218662 613080484 /nfs/dbraw/zinc/08/04/84/613080484.db2.gz WONWVUHJVHCZQR-BDAKNGLRSA-N 0 2 263.301 0.421 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)CCc1c[nH]c[nH+]1)C(=O)[O-] ZINC000910292362 613355685 /nfs/dbraw/zinc/35/56/85/613355685.db2.gz PEPDENBGGYGGGW-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(C)C[C@@H](NC(=O)CCc1c[nH+]c[nH]1)C(=O)[O-] ZINC000910292362 613355686 /nfs/dbraw/zinc/35/56/86/613355686.db2.gz PEPDENBGGYGGGW-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(C)C[C@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000910291480 613358723 /nfs/dbraw/zinc/35/87/23/613358723.db2.gz IYGSRMRGSYMLQH-JTQLQIEISA-N 0 2 251.286 0.498 20 30 CCEDLN C=CCCO[N-]C(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000825556143 613577105 /nfs/dbraw/zinc/57/71/05/613577105.db2.gz JEKJXXJDDRDRLC-OLZOCXBDSA-N 0 2 284.356 0.490 20 30 CCEDLN C=CCC[C@@H](NC(=O)/C=C(\C)C[NH+]1CCOCC1)C(=O)[O-] ZINC000909713789 613584484 /nfs/dbraw/zinc/58/44/84/613584484.db2.gz SAJWWDZZIAZWEF-RSKUSDAESA-N 0 2 296.367 0.801 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909767135 613881751 /nfs/dbraw/zinc/88/17/51/613881751.db2.gz MNVACEHMRSVDNM-ZYHUDNBSSA-N 0 2 293.323 0.218 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000820344012 615021050 /nfs/dbraw/zinc/02/10/50/615021050.db2.gz KLPHQELHEABERV-NSHDSACASA-N 0 2 267.329 0.688 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000820344012 615021053 /nfs/dbraw/zinc/02/10/53/615021053.db2.gz KLPHQELHEABERV-NSHDSACASA-N 0 2 267.329 0.688 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000818193587 615061619 /nfs/dbraw/zinc/06/16/19/615061619.db2.gz BOGBDFPIPWHDJG-UWVGGRQHSA-N 0 2 255.318 0.399 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000818193587 615061621 /nfs/dbraw/zinc/06/16/21/615061621.db2.gz BOGBDFPIPWHDJG-UWVGGRQHSA-N 0 2 255.318 0.399 20 30 CCEDLN CN(C)C[C@@](C)(C#N)NC(=O)C(F)(F)C(F)F ZINC000844529141 615935017 /nfs/dbraw/zinc/93/50/17/615935017.db2.gz OEAVWXJCTQYVLN-MRVPVSSYSA-N 0 2 255.215 0.847 20 30 CCEDLN COC(=O)CN(CC#N)C(=O)C(F)C(F)(F)F ZINC000815663146 616587233 /nfs/dbraw/zinc/58/72/33/616587233.db2.gz ONXJDLQYZPGOSZ-LURJTMIESA-N 0 2 256.155 0.412 20 30 CCEDLN COC(=O)CN(CC#N)C(=O)[C@H](F)C(F)(F)F ZINC000815663146 616587235 /nfs/dbraw/zinc/58/72/35/616587235.db2.gz ONXJDLQYZPGOSZ-LURJTMIESA-N 0 2 256.155 0.412 20 30 CCEDLN Cc1nnc(N[NH+]=Cc2cnc(N(C)C)n2C)[n-]c1=O ZINC000811632347 640982899 /nfs/dbraw/zinc/98/28/99/640982899.db2.gz LQZLKGZZNLSLSB-UHFFFAOYSA-N 0 2 276.304 0.131 20 30 CCEDLN C=CC[N@@H+](C)CCNC(=O)CCCn1cc[nH+]c1 ZINC001267233303 791715358 /nfs/dbraw/zinc/71/53/58/791715358.db2.gz LTWQIDFWBGXXLF-UHFFFAOYSA-N 0 2 250.346 0.897 20 30 CCEDLN CCc1cc(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)nn1C ZINC001122721592 799289579 /nfs/dbraw/zinc/28/95/79/799289579.db2.gz PEVTZJGZRGOFNK-SNVBAGLBSA-N 0 2 285.307 0.921 20 30 CCEDLN N#C[C@@H]1CN(Cc2ccc(-c3nn[nH]n3)cc2)CCC1=O ZINC001139093506 799778481 /nfs/dbraw/zinc/77/84/81/799778481.db2.gz XKSWIHHDSDCCBQ-GFCCVEGCSA-N 0 2 282.307 0.781 20 30 CCEDLN C=CCS(=O)(=O)Nc1ncn(C)c2ncnc1-2 ZINC001259921083 808804515 /nfs/dbraw/zinc/80/45/15/808804515.db2.gz FOXOVTQKEFTGOU-UHFFFAOYSA-N 0 2 253.287 0.243 20 30 CCEDLN C=C(C)CCC(=O)N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001207216075 803369061 /nfs/dbraw/zinc/36/90/61/803369061.db2.gz VFDMSKYPEPZXKU-GHMZBOCLSA-N 0 2 293.371 0.803 20 30 CCEDLN C=C(C)CCC(=O)N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001207216075 803369067 /nfs/dbraw/zinc/36/90/67/803369067.db2.gz VFDMSKYPEPZXKU-GHMZBOCLSA-N 0 2 293.371 0.803 20 30 CCEDLN N#Cc1cc(F)cc(-c2noc(-c3c[nH]c(=O)c(=O)[nH]3)n2)c1 ZINC001213928447 803705621 /nfs/dbraw/zinc/70/56/21/803705621.db2.gz XREOCAUIIVZWKJ-UHFFFAOYSA-N 0 2 299.221 0.791 20 30 CCEDLN Cc1cc(=O)[nH]c(OC[C@@H]2OCCN(C)C2=O)c1C#N ZINC001226222768 805207163 /nfs/dbraw/zinc/20/71/63/805207163.db2.gz HDTFTZMLAAOHBF-JTQLQIEISA-N 0 2 277.280 0.203 20 30 CCEDLN C=CC[N@H+]1CC[C@@](C)(NC(=O)Cc2c[nH+]cn2C)C1 ZINC001278438887 807199065 /nfs/dbraw/zinc/19/90/65/807199065.db2.gz YIFJOVXMMHWHPT-CQSZACIVSA-N 0 2 262.357 0.729 20 30 CCEDLN C#Cc1nc(Br)cnc1NS(C)(=O)=O ZINC001252635376 807924702 /nfs/dbraw/zinc/92/47/02/807924702.db2.gz NESQZUDIIQOPOD-UHFFFAOYSA-N 0 2 276.115 0.592 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccccc2F)CCC1=O ZINC001255458024 808375794 /nfs/dbraw/zinc/37/57/94/808375794.db2.gz QKKPHAYKMMQQRR-VIFPVBQESA-N 0 2 282.296 0.929 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1c(C)noc1C ZINC001258761987 808700348 /nfs/dbraw/zinc/70/03/48/808700348.db2.gz LUEAONITQPUMHB-QMMMGPOBSA-N 0 2 287.297 0.025 20 30 CCEDLN CC(C)CN(c1[nH]c(=O)n(C)c(=O)c1C#N)C1CC1 ZINC001262678079 809392243 /nfs/dbraw/zinc/39/22/43/809392243.db2.gz OELSXZNLUJUYAA-UHFFFAOYSA-N 0 2 262.313 0.570 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)N[C@H]1CC[N@H+]([C@H](C)COC)C1 ZINC001032827223 818124992 /nfs/dbraw/zinc/12/49/92/818124992.db2.gz NECMYVTUCRFTLH-ILXRZTDVSA-N 0 2 293.411 0.309 20 30 CCEDLN C=C(C)CC[N@H+]1CCO[C@](C)(CNC(=O)c2nc[nH]n2)C1 ZINC001108287093 822302496 /nfs/dbraw/zinc/30/24/96/822302496.db2.gz KPUJZELAGDLJGH-CQSZACIVSA-N 0 2 293.371 0.592 20 30 CCEDLN CN(Cc1ccccc1O)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001185838423 844465040 /nfs/dbraw/zinc/46/50/40/844465040.db2.gz HTXHWXQMMXQZJD-UHFFFAOYSA-N 0 2 286.291 0.287 20 30 CCEDLN CC(=O)Nc1ccccc1NS(=O)(=O)CC#N ZINC001192979012 845961292 /nfs/dbraw/zinc/96/12/92/845961292.db2.gz TZYREJCTWKLGRY-UHFFFAOYSA-N 0 2 253.283 0.910 20 30 CCEDLN N#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(F)C(F)(F)F ZINC001114308176 846175319 /nfs/dbraw/zinc/17/53/19/846175319.db2.gz BIXPJZMINGMBDL-OSMVPFSASA-N 0 2 265.210 0.457 20 30 CCEDLN N#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@H](F)C(F)(F)F ZINC001114308176 846175325 /nfs/dbraw/zinc/17/53/25/846175325.db2.gz BIXPJZMINGMBDL-OSMVPFSASA-N 0 2 265.210 0.457 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2[nH]ccc2C#N)[nH]n1 ZINC001194284142 846266897 /nfs/dbraw/zinc/26/68/97/846266897.db2.gz SJWJHFJTRXLHDK-UHFFFAOYSA-N 0 2 259.225 0.648 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2[nH]ccc2C#N)n[nH]1 ZINC001194284142 846266911 /nfs/dbraw/zinc/26/69/11/846266911.db2.gz SJWJHFJTRXLHDK-UHFFFAOYSA-N 0 2 259.225 0.648 20 30 CCEDLN C#Cc1ccccc1NS(=O)(=O)CC(=O)OCC ZINC001195975200 846657037 /nfs/dbraw/zinc/65/70/37/846657037.db2.gz XGLFWDVLUMQTSL-UHFFFAOYSA-N 0 2 267.306 0.973 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cn2)CCC1=O ZINC001196223898 846707457 /nfs/dbraw/zinc/70/74/57/846707457.db2.gz CHLWIPAQFWEIRZ-QMMMGPOBSA-N 0 2 299.739 0.838 20 30 CCEDLN COC(=O)CCCS(=O)(=O)Nc1cc(C)cnc1C#N ZINC001201904938 847830824 /nfs/dbraw/zinc/83/08/24/847830824.db2.gz AUEFOUCMFNBSEM-UHFFFAOYSA-N 0 2 297.336 0.957 20 30 CCEDLN C=CCC(C)(C)C(=O)N[C@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001481694177 893014308 /nfs/dbraw/zinc/01/43/08/893014308.db2.gz TXRKQONAXSXIAP-JTQLQIEISA-N 0 2 293.371 0.803 20 30 CCEDLN C=CCOCC[N@@H+](C)C[C@H](C)NC(=O)c1n[nH]c(C)c1[O-] ZINC001483325162 895457686 /nfs/dbraw/zinc/45/76/86/895457686.db2.gz FQTXZDNZLNKLNB-JTQLQIEISA-N 0 2 296.371 0.676 20 30 CCEDLN C=CCOCC[N@H+](C)C[C@H](C)NC(=O)c1n[nH]c(C)c1[O-] ZINC001483325162 895457700 /nfs/dbraw/zinc/45/77/00/895457700.db2.gz FQTXZDNZLNKLNB-JTQLQIEISA-N 0 2 296.371 0.676 20 30 CCEDLN CCN(C(=O)NCCNC(O)=C1N=CC=CC1=O)C1CC1 ZINC001327832295 914796117 /nfs/dbraw/zinc/79/61/17/914796117.db2.gz IZNXUCWPIUZIIX-SEYXRHQNSA-N 0 2 292.339 0.707 20 30 CCEDLN Cn1c(=O)[nH]c(N2C[C@@H]3[C@H](C2)C3(C)C)c(C#N)c1=O ZINC001337788487 921293100 /nfs/dbraw/zinc/29/31/00/921293100.db2.gz QMVJBFMUUJAUQL-DTORHVGOSA-N 0 2 260.297 0.037 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001387806464 909270332 /nfs/dbraw/zinc/27/03/32/909270332.db2.gz PMCTXKFMJQUGDK-CAHLUQPWSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1CN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001387806464 909270343 /nfs/dbraw/zinc/27/03/43/909270343.db2.gz PMCTXKFMJQUGDK-CAHLUQPWSA-N 0 2 281.209 0.373 20 30 CCEDLN CC(C)(C)C#CC(=O)N[C@@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001318330736 909709183 /nfs/dbraw/zinc/70/91/83/909709183.db2.gz DFOKHUSMGHFFMX-SNVBAGLBSA-N 0 2 291.355 0.250 20 30 CCEDLN N#Cc1ccc(CC(=O)NCCc2n[nH]c(=S)o2)cn1 ZINC001331708318 917535813 /nfs/dbraw/zinc/53/58/13/917535813.db2.gz JOLKCLGUDOEBBM-UHFFFAOYSA-N 0 2 289.320 0.526 20 30 CCEDLN CC(C)[C@@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336544914 920824819 /nfs/dbraw/zinc/82/48/19/920824819.db2.gz JLQZKVWWBSDFFU-SECBINFHSA-N 0 2 262.313 0.428 20 30 CCEDLN Cc1[nH]nc(NC(=O)CC2SC(=N)NC2=O)c1C#N ZINC001418508382 922199761 /nfs/dbraw/zinc/19/97/61/922199761.db2.gz SMIDNLFXSCFIJE-LURJTMIESA-N 0 2 278.297 0.085 20 30 CCEDLN COc1nn(C)cc1C(=O)[C@H](C#N)c1nccn1C ZINC001343705467 923433364 /nfs/dbraw/zinc/43/33/64/923433364.db2.gz RLMQRKXXHQYLIW-QMMMGPOBSA-N 0 2 259.269 0.652 20 30 CCEDLN Cc1ncccc1CCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001421290675 924259675 /nfs/dbraw/zinc/25/96/75/924259675.db2.gz JQXZLXAXLSWSCP-UHFFFAOYSA-N 0 2 285.307 0.303 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCC2CCOCC2)c(C#N)c1=O ZINC001354205317 926039635 /nfs/dbraw/zinc/03/96/35/926039635.db2.gz YSXFHCFRCGWIAK-UHFFFAOYSA-N 0 2 292.339 0.564 20 30 CCEDLN N#CC1(CNC(=O)c2ccc(-n3[nH]c(=O)[nH]c3=O)cc2)CC1 ZINC001362446616 928031766 /nfs/dbraw/zinc/03/17/66/928031766.db2.gz GTNICORUSLYDJC-UHFFFAOYSA-N 0 2 299.290 0.300 20 30 CCEDLN Cc1noc(C)c1[C@@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363147125 928919724 /nfs/dbraw/zinc/91/97/24/928919724.db2.gz BKWJKSHEZHAODP-ZCFIWIBFSA-N 0 2 289.295 0.723 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2(CCO)CCCC2)c(C#N)c1=O ZINC001363148583 928921299 /nfs/dbraw/zinc/92/12/99/928921299.db2.gz JKXIJDXDYUOQJK-UHFFFAOYSA-N 0 2 292.339 0.300 20 30 CCEDLN C[C@H](NC(=O)[C@H](C)n1cnc(C#N)n1)c1nn(C)cc1O ZINC001363664282 929467088 /nfs/dbraw/zinc/46/70/88/929467088.db2.gz JWUQMSUSFSJLAM-YUMQZZPRSA-N 0 2 289.299 0.027 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001589720605 950418658 /nfs/dbraw/zinc/41/86/58/950418658.db2.gz SMPQOJDGBFBZJG-MNOVXSKESA-N 0 2 281.356 0.932 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001589720605 950418672 /nfs/dbraw/zinc/41/86/72/950418672.db2.gz SMPQOJDGBFBZJG-MNOVXSKESA-N 0 2 281.356 0.932 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-])C1CC1 ZINC001588543999 958987170 /nfs/dbraw/zinc/98/71/70/958987170.db2.gz XLBQLRIIIQQIRQ-KGLIPLIRSA-N 0 2 279.340 0.734 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CCC[C@@]1(C)C(=O)[O-])C1CC1 ZINC001588543999 958987178 /nfs/dbraw/zinc/98/71/78/958987178.db2.gz XLBQLRIIIQQIRQ-KGLIPLIRSA-N 0 2 279.340 0.734 20 30 CCEDLN C=C(Cl)C[N@@H+]1C[C@H](NC(=O)CNC(=O)[O-])C(C)(C)C1 ZINC001573339432 962891355 /nfs/dbraw/zinc/89/13/55/962891355.db2.gz SMOKSFIQFKIVKO-VIFPVBQESA-N 0 2 289.763 0.833 20 30 CCEDLN C=C(Cl)C[N@H+]1C[C@H](NC(=O)CNC(=O)[O-])C(C)(C)C1 ZINC001573339432 962891364 /nfs/dbraw/zinc/89/13/64/962891364.db2.gz SMOKSFIQFKIVKO-VIFPVBQESA-N 0 2 289.763 0.833 20 30 CCEDLN C=C(Cl)C[N@@H+](C)C[C@H](C)NC(=O)CNC(=O)[O-] ZINC001573339831 962896938 /nfs/dbraw/zinc/89/69/38/962896938.db2.gz YGCBGXGCDCBINU-QMMMGPOBSA-N 0 2 263.725 0.443 20 30 CCEDLN C=C(Cl)C[N@H+](C)C[C@H](C)NC(=O)CNC(=O)[O-] ZINC001573339831 962896944 /nfs/dbraw/zinc/89/69/44/962896944.db2.gz YGCBGXGCDCBINU-QMMMGPOBSA-N 0 2 263.725 0.443 20 30 CCEDLN C#C[C@H]([NH2+][C@@H](C(=O)[O-])c1cccnc1)[C@H]1CCCO1 ZINC001588376701 983353217 /nfs/dbraw/zinc/35/32/17/983353217.db2.gz GFBRHWZMKWCSMV-YNEHKIRRSA-N 0 2 260.293 0.978 20 30 CCEDLN C=C(C)CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588554377 983630744 /nfs/dbraw/zinc/63/07/44/983630744.db2.gz GPJDUFWGSXMLDA-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=C(C)CCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588554377 983630746 /nfs/dbraw/zinc/63/07/46/983630746.db2.gz GPJDUFWGSXMLDA-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=CC[C@H]([NH2+][C@@H](C)c1nnnn1C1CC1)C(=O)[O-] ZINC001588745536 984052857 /nfs/dbraw/zinc/05/28/57/984052857.db2.gz KINJHYLBRPBSKK-CBAPKCEASA-N 0 2 251.290 0.688 20 30 CCEDLN C[C@H]([NH2+]CC(=O)NCCC#N)c1ncc(C(=O)[O-])s1 ZINC001593230745 994365888 /nfs/dbraw/zinc/36/58/88/994365888.db2.gz LCZJAMZZAUZCDY-ZETCQYMHSA-N 0 2 282.325 0.522 20 30 CCEDLN COCC(COC)[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001599166563 998551387 /nfs/dbraw/zinc/55/13/87/998551387.db2.gz OVZSZZYPKSQHTB-ZDUSSCGKSA-N 0 2 278.308 0.935 20 30 CCEDLN C=CCN(C(=O)Cc1n[nH]c(=NC)s1)[C@H](C)COC ZINC000617582927 365687655 /nfs/dbraw/zinc/68/76/55/365687655.db2.gz YHNDOTCVQQQNRS-SECBINFHSA-N 0 2 284.385 0.594 20 30 CCEDLN CCC[C@H](CCO)NC(=O)CNc1ccc(C#N)cn1 ZINC000601712911 362361314 /nfs/dbraw/zinc/36/13/14/362361314.db2.gz MVGQEISVQMNARK-GFCCVEGCSA-N 0 2 276.340 0.454 20 30 CCEDLN CCc1[nH]c(C(=O)NC2=NC(=O)CN2)c(C)c1C(=O)OC ZINC000050222504 348470546 /nfs/dbraw/zinc/47/05/46/348470546.db2.gz XCUMTEINPHCEBV-UHFFFAOYSA-N 0 2 292.295 0.463 20 30 CCEDLN C=CCN(C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000161705826 350727801 /nfs/dbraw/zinc/72/78/01/350727801.db2.gz UNTPELRUFXGDBQ-UHFFFAOYSA-N 0 2 274.280 0.590 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1n[n-]c(=[NH2+])n1C ZINC000603496802 363140330 /nfs/dbraw/zinc/14/03/30/363140330.db2.gz BZKRLJMXFYZAOR-UFBFGSQYSA-N 0 2 296.400 0.763 20 30 CCEDLN COc1cncc(S(=O)(=O)Nc2ccc(C#N)cn2)c1 ZINC000337313225 355299286 /nfs/dbraw/zinc/29/92/86/355299286.db2.gz WAYPVOUKJCXTRG-UHFFFAOYSA-N 0 2 290.304 0.580 20 30 CCEDLN Cn1cc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)ccc1=O ZINC000359726154 356879931 /nfs/dbraw/zinc/87/99/31/356879931.db2.gz PYAGKQAYPIMZBO-UHFFFAOYSA-N 0 2 283.291 0.532 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@@H]1CCC(=O)NC1 ZINC000588770129 359335746 /nfs/dbraw/zinc/33/57/46/359335746.db2.gz YPWBZHGGYBIUCB-MRVPVSSYSA-N 0 2 273.296 0.045 20 30 CCEDLN CC#CC[C@@H](CO)Nc1nc(C(=O)OCC)cs1 ZINC000591998692 359724241 /nfs/dbraw/zinc/72/42/41/359724241.db2.gz HUMCLLQQMPODNQ-VIFPVBQESA-N 0 2 268.338 0.928 20 30 CCEDLN C[C@H](C#N)N(Cc1cc(=O)n2[nH]ccc2n1)C1CC1 ZINC000595712204 360626760 /nfs/dbraw/zinc/62/67/60/360626760.db2.gz HXDRZLISXOGTNB-SECBINFHSA-N 0 2 257.297 0.899 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)CCC2CC2)s1 ZINC000613015449 364088519 /nfs/dbraw/zinc/08/85/19/364088519.db2.gz VEAWLRRUHLAZJB-UHFFFAOYSA-N 0 2 257.340 0.978 20 30 CCEDLN C=CCCCN(C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640325577 376318617 /nfs/dbraw/zinc/31/86/17/376318617.db2.gz VVUTZWSOTQGLIB-UHFFFAOYSA-N 0 2 277.328 0.688 20 30 CCEDLN CO[C@H](C)CS(=O)(=O)Nc1ccn(CCC#N)n1 ZINC000330414418 389226720 /nfs/dbraw/zinc/22/67/20/389226720.db2.gz MVRXZNYRNUTYSO-SECBINFHSA-N 0 2 272.330 0.573 20 30 CCEDLN C=C[C@@H](C)NC(=O)C(=O)N=c1ncn(C2CCCCC2)[nH]1 ZINC000348795108 389391922 /nfs/dbraw/zinc/39/19/22/389391922.db2.gz BVIVEIIWLYVMCN-SNVBAGLBSA-N 0 2 291.355 0.834 20 30 CCEDLN CC(C)(C)c1nc(=NC(=O)NCC(=O)NCC#N)s[nH]1 ZINC000349281130 389410745 /nfs/dbraw/zinc/41/07/45/389410745.db2.gz HWJFQUCGNFGKCJ-UHFFFAOYSA-N 0 2 296.356 0.019 20 30 CCEDLN C=C[C@@H](O)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000646615676 390700500 /nfs/dbraw/zinc/70/05/00/390700500.db2.gz BDKPBUHSJIUXHQ-MRVPVSSYSA-N 0 2 279.321 0.902 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn(C3CC3)c2)c1C#N ZINC000530265310 285585631 /nfs/dbraw/zinc/58/56/31/285585631.db2.gz CQXAFDKLLSTFCY-UHFFFAOYSA-N 0 2 256.269 0.795 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccnc3c2ncn3C)c1C#N ZINC000357251684 144074240 /nfs/dbraw/zinc/07/42/40/144074240.db2.gz FHIDPUWAOZQAIH-UHFFFAOYSA-N 0 2 281.279 0.546 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3n[nH]c(=O)n3c2)c1C#N ZINC000357258413 144075415 /nfs/dbraw/zinc/07/54/15/144075415.db2.gz NWBORHYZYAINDO-UHFFFAOYSA-N 0 2 283.251 0.012 20 30 CCEDLN CC[C@H](C#N)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277669979 263042871 /nfs/dbraw/zinc/04/28/71/263042871.db2.gz OXIVHQQKYCMNBV-ZCFIWIBFSA-N 0 2 265.235 0.862 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2ccc(CC#N)cc2)c1O ZINC000278070394 328223031 /nfs/dbraw/zinc/22/30/31/328223031.db2.gz NGLQMNAHKWYIKM-LLVKDONJSA-N 0 2 287.275 0.741 20 30 CCEDLN C=CCOCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000574280077 327307754 /nfs/dbraw/zinc/30/77/54/327307754.db2.gz FAVUWGDNBPMMDZ-VIFPVBQESA-N 0 2 266.301 0.419 20 30 CCEDLN C#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000490983704 332135569 /nfs/dbraw/zinc/13/55/69/332135569.db2.gz BEDGLRAQCXPRLI-UHFFFAOYSA-N 0 2 259.221 0.899 20 30 CCEDLN C#C[C@H](NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1)C(C)C ZINC000491325646 332189712 /nfs/dbraw/zinc/18/97/12/332189712.db2.gz FNESTUMKXCMCJF-JTQLQIEISA-N 0 2 291.355 0.168 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000491780279 332344825 /nfs/dbraw/zinc/34/48/25/332344825.db2.gz KARANIKDQHAGOR-SECBINFHSA-N 0 2 276.248 0.775 20 30 CCEDLN C#CCCS(=O)(=O)[N-]C(=O)/C=C/c1[nH+]ccn1CC ZINC000492975644 332420980 /nfs/dbraw/zinc/42/09/80/332420980.db2.gz VUBCVCUJBSPRKQ-VOTSOKGWSA-N 0 2 281.337 0.386 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CCC(CC#N)CC2)s1 ZINC000546157013 334016991 /nfs/dbraw/zinc/01/69/91/334016991.db2.gz QZDJTJLWOYDYLF-UHFFFAOYSA-N 0 2 279.369 0.696 20 30 CCEDLN O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000330039507 534777664 /nfs/dbraw/zinc/77/76/64/534777664.db2.gz BWSLAIOSSOUIGL-QMMMGPOBSA-N 0 2 293.327 0.758 20 30 CCEDLN CCOC(=O)c1cc(C=NNc2nnc(C)c(=O)[nH]2)on1 ZINC000792916688 581275894 /nfs/dbraw/zinc/27/58/94/581275894.db2.gz ADJCIZITBSJIRI-UHFFFAOYSA-N 0 2 292.255 0.496 20 30 CCEDLN C=C[C@](C)(CCOC)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000782449683 581304164 /nfs/dbraw/zinc/30/41/64/581304164.db2.gz PUBKPTZOSYVDQB-LLVKDONJSA-N 0 2 255.274 0.782 20 30 CCEDLN N#Cc1ccc(C[C@H](C#N)C(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000795822581 581424042 /nfs/dbraw/zinc/42/40/42/581424042.db2.gz DZFCUJGQXPJIRX-LLVKDONJSA-N 0 2 297.274 0.808 20 30 CCEDLN COC(=O)CN(CC#N)CC(=O)NOCc1ccccc1 ZINC000765499318 581521320 /nfs/dbraw/zinc/52/13/20/581521320.db2.gz HKYBMLMMFFUWDQ-UHFFFAOYSA-N 0 2 291.307 0.233 20 30 CCEDLN C[N@H+](CCN1CCN(C(=O)[O-])CC1)C[C@H](C#N)CCC#N ZINC000739685722 581592956 /nfs/dbraw/zinc/59/29/56/581592956.db2.gz WXUNDJHPIWZQDC-ZDUSSCGKSA-N 0 2 293.371 0.657 20 30 CCEDLN C[N@@H+](CCN1CCN(C(=O)[O-])CC1)C[C@H](C#N)CCC#N ZINC000739685722 581592959 /nfs/dbraw/zinc/59/29/59/581592959.db2.gz WXUNDJHPIWZQDC-ZDUSSCGKSA-N 0 2 293.371 0.657 20 30 CCEDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)C[C@H](C#N)CCC#N ZINC000739685722 581592962 /nfs/dbraw/zinc/59/29/62/581592962.db2.gz WXUNDJHPIWZQDC-ZDUSSCGKSA-N 0 2 293.371 0.657 20 30 CCEDLN CCC/N=C1/NC(=O)C(CC(=O)Nc2cnccn2)S1 ZINC000730815749 581737491 /nfs/dbraw/zinc/73/74/91/581737491.db2.gz LEARGTSJKIUUFN-MRVPVSSYSA-N 0 2 293.352 0.803 20 30 CCEDLN CCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cnccn2)S1 ZINC000730815749 581737493 /nfs/dbraw/zinc/73/74/93/581737493.db2.gz LEARGTSJKIUUFN-MRVPVSSYSA-N 0 2 293.352 0.803 20 30 CCEDLN COC[C@H](C)CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770871204 581775358 /nfs/dbraw/zinc/77/53/58/581775358.db2.gz INMFLONHTOGEGT-ZJUUUORDSA-N 0 2 263.297 0.984 20 30 CCEDLN CCC(=O)N[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770861982 581775387 /nfs/dbraw/zinc/77/53/87/581775387.db2.gz KZBRORQKPQWREC-DTWKUNHWSA-N 0 2 276.296 0.226 20 30 CCEDLN CCOC(=O)NCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770872246 581775551 /nfs/dbraw/zinc/77/55/51/581775551.db2.gz YFQIDAUGVQCKMI-SECBINFHSA-N 0 2 292.295 0.448 20 30 CCEDLN Cc1ncsc1C=NNc1nc2[nH]ncc2c(=O)[nH]1 ZINC000743442278 581811719 /nfs/dbraw/zinc/81/17/19/581811719.db2.gz UUFKZDGXARBKAQ-UHFFFAOYSA-N 0 2 275.297 0.643 20 30 CCEDLN C=CCOCCCC(=O)NCCc1n[nH]c(=S)o1 ZINC000773085696 581907985 /nfs/dbraw/zinc/90/79/85/581907985.db2.gz GXFXMVUEFVSZLV-UHFFFAOYSA-N 0 2 271.342 1.000 20 30 CCEDLN C=CCOCCCC(=O)NCCC1N=NC(=S)O1 ZINC000773085696 581907987 /nfs/dbraw/zinc/90/79/87/581907987.db2.gz GXFXMVUEFVSZLV-UHFFFAOYSA-N 0 2 271.342 1.000 20 30 CCEDLN C=CCCC(=O)NS(=O)(=O)c1cnn(CC)c1 ZINC000749225912 582000116 /nfs/dbraw/zinc/00/01/16/582000116.db2.gz FIBAFWTUDUNVGS-UHFFFAOYSA-N 0 2 257.315 0.674 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000738490312 582055468 /nfs/dbraw/zinc/05/54/68/582055468.db2.gz QPBGGEVRIIYLAB-LBPRGKRZSA-N 0 2 281.356 0.871 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CCN(C(=O)[O-])C[C@@H]1C ZINC000738490312 582055470 /nfs/dbraw/zinc/05/54/70/582055470.db2.gz QPBGGEVRIIYLAB-LBPRGKRZSA-N 0 2 281.356 0.871 20 30 CCEDLN C#CCO[C@@H](C)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843876880 612994479 /nfs/dbraw/zinc/99/44/79/612994479.db2.gz ASCMJCBHOFEXDP-VHSXEESVSA-N 0 2 278.312 0.255 20 30 CCEDLN C#CCO[C@H](C)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843876881 612999676 /nfs/dbraw/zinc/99/96/76/612999676.db2.gz ASCMJCBHOFEXDP-ZJUUUORDSA-N 0 2 278.312 0.255 20 30 CCEDLN C#CC[C@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000837949462 613068422 /nfs/dbraw/zinc/06/84/22/613068422.db2.gz WRTIQCWSGDYDFE-NTSWFWBYSA-N 0 2 255.167 0.568 20 30 CCEDLN C#CC[C@H](NC(=O)[C@@H](F)C(F)(F)F)C(=O)OC ZINC000837949462 613068424 /nfs/dbraw/zinc/06/84/24/613068424.db2.gz WRTIQCWSGDYDFE-NTSWFWBYSA-N 0 2 255.167 0.568 20 30 CCEDLN C#CCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000810214396 613207516 /nfs/dbraw/zinc/20/75/16/613207516.db2.gz XAALRVSGAWFNIT-QMMMGPOBSA-N 0 2 252.211 0.664 20 30 CCEDLN C#CCN1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000810214396 613207517 /nfs/dbraw/zinc/20/75/17/613207517.db2.gz XAALRVSGAWFNIT-QMMMGPOBSA-N 0 2 252.211 0.664 20 30 CCEDLN C=C(C)CO[N-]C(=O)C1([NH+]2CCOCC2)CCC1 ZINC000846535645 613352406 /nfs/dbraw/zinc/35/24/06/613352406.db2.gz IDEHFVTZBBHZDD-UHFFFAOYSA-N 0 2 254.330 0.865 20 30 CCEDLN C=CCn1nnn(C[N@H+]2CC[C@@](C)(C(=O)[O-])C2)c1=S ZINC000825710763 613439279 /nfs/dbraw/zinc/43/92/79/613439279.db2.gz ACJRTDBXDVBRFJ-LLVKDONJSA-N 0 2 283.357 0.749 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2CC[C@@](C)(C(=O)[O-])C2)c1=S ZINC000825710763 613439283 /nfs/dbraw/zinc/43/92/83/613439283.db2.gz ACJRTDBXDVBRFJ-LLVKDONJSA-N 0 2 283.357 0.749 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@@H](C)[C@H](C(=O)[O-])C2)c1=S ZINC000825711073 613440094 /nfs/dbraw/zinc/44/00/94/613440094.db2.gz NNPWROBPMCHDTO-RKDXNWHRSA-N 0 2 283.357 0.605 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@@H](C)[C@H](C(=O)[O-])C2)c1=S ZINC000825711073 613440095 /nfs/dbraw/zinc/44/00/95/613440095.db2.gz NNPWROBPMCHDTO-RKDXNWHRSA-N 0 2 283.357 0.605 20 30 CCEDLN C=CCCSCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000855384248 613582799 /nfs/dbraw/zinc/58/27/99/613582799.db2.gz BRWMHAXSTSZLRP-MRVPVSSYSA-N 0 2 287.410 0.968 20 30 CCEDLN C=CC[N@@H+](Cn1nc(C(=O)OC)cc1C(=O)[O-])C1CC1 ZINC000833375842 613651956 /nfs/dbraw/zinc/65/19/56/613651956.db2.gz HXIVNXFUQNQTPF-UHFFFAOYSA-N 0 2 279.296 0.976 20 30 CCEDLN C=CC[N@H+](Cn1nc(C(=O)OC)cc1C(=O)[O-])C1CC1 ZINC000833375842 613651957 /nfs/dbraw/zinc/65/19/57/613651957.db2.gz HXIVNXFUQNQTPF-UHFFFAOYSA-N 0 2 279.296 0.976 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000909769936 613882707 /nfs/dbraw/zinc/88/27/07/613882707.db2.gz CTEZPPBEIXXBEC-QWRGUYRKSA-N 0 2 293.323 0.218 20 30 CCEDLN CCCCC[C@@H](C)NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000842615090 614927620 /nfs/dbraw/zinc/92/76/20/614927620.db2.gz GGUMKCGMMLDDBY-SNVBAGLBSA-N 0 2 292.339 0.493 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829692354 615022062 /nfs/dbraw/zinc/02/20/62/615022062.db2.gz HMVMBXBIDLDMSB-LBPRGKRZSA-N 0 2 271.292 0.247 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829692354 615022063 /nfs/dbraw/zinc/02/20/63/615022063.db2.gz HMVMBXBIDLDMSB-LBPRGKRZSA-N 0 2 271.292 0.247 20 30 CCEDLN CN1CCC[C@H]([NH2+][C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000830935333 616208425 /nfs/dbraw/zinc/20/84/25/616208425.db2.gz WFWBMLACQIJHCF-STQMWFEESA-N 0 2 287.319 0.894 20 30 CCEDLN N=C1NC(=O)[C@H](CC(=O)NCC#C[C@@H]2CCCCO2)S1 ZINC000891129127 624733116 /nfs/dbraw/zinc/73/31/16/624733116.db2.gz ZGHMQYREVNWSET-UWVGGRQHSA-N 0 2 295.364 0.232 20 30 CCEDLN C=CC[NH+]1CC[C@]2(NC(=O)[C@H]3C[N@@H+](C)CCO3)CCC[C@H]12 ZINC000990120915 633449148 /nfs/dbraw/zinc/44/91/48/633449148.db2.gz KXOTZLFQKCSEON-IJEWVQPXSA-N 0 2 293.411 0.616 20 30 CCEDLN O=C1NC(=O)C(=NN=c2ccc3ccccc3[nH]2)C(=O)N1 ZINC000814212690 641059965 /nfs/dbraw/zinc/05/99/65/641059965.db2.gz IPVHWRNMEXNUIO-UHFFFAOYSA-N 0 2 283.247 0.369 20 30 CCEDLN C[C@@H](NN=C1C(=O)NC(=O)NC1=O)c1ccccc1 ZINC000814217950 641060066 /nfs/dbraw/zinc/06/00/66/641060066.db2.gz BIOGJOPUKARBLV-SSDOTTSWSA-N 0 2 260.253 0.059 20 30 CCEDLN O=C(N[C@H]1CCN(O)C1=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000816690629 641191628 /nfs/dbraw/zinc/19/16/28/641191628.db2.gz XYGVJUPUYNGWGT-QMMMGPOBSA-N 0 2 281.224 0.020 20 30 CCEDLN Cc1cc(=O)nc(NN=CC2CCS(=O)(=O)CC2)[nH]1 ZINC000853253895 644095211 /nfs/dbraw/zinc/09/52/11/644095211.db2.gz IPPBRKOPMIKRSU-UHFFFAOYSA-N 0 2 284.341 0.713 20 30 CCEDLN Cc1cc(=O)[nH]c(N=NCC2CCS(=O)(=O)CC2)n1 ZINC000853253895 644095218 /nfs/dbraw/zinc/09/52/18/644095218.db2.gz IPPBRKOPMIKRSU-UHFFFAOYSA-N 0 2 284.341 0.713 20 30 CCEDLN CCO[C@@H]1C[C@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000245913380 649658815 /nfs/dbraw/zinc/65/88/15/649658815.db2.gz DSTBENVJVFRYEM-KXUCPTDWSA-N 0 2 261.281 0.737 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCNC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC001573338606 962876820 /nfs/dbraw/zinc/87/68/20/962876820.db2.gz FDQMNRNJHNAXEV-DTWKUNHWSA-N 0 2 260.721 0.508 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCNC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC001573338606 962876837 /nfs/dbraw/zinc/87/68/37/962876837.db2.gz FDQMNRNJHNAXEV-DTWKUNHWSA-N 0 2 260.721 0.508 20 30 CCEDLN CC#CC[N@@H+]1CC[C@@H](CNC(=O)Cc2[nH]cc[nH+]2)C1 ZINC001266540346 790903581 /nfs/dbraw/zinc/90/35/81/790903581.db2.gz VBYKCXBLCJKYGO-LBPRGKRZSA-N 0 2 260.341 0.414 20 30 CCEDLN N#CCNC[C@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001267040014 791472302 /nfs/dbraw/zinc/47/23/02/791472302.db2.gz ACQHTWLWCAUPLL-SFYZADRCSA-N 0 2 267.226 0.848 20 30 CCEDLN N#CCNC[C@H]1CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001267040014 791472309 /nfs/dbraw/zinc/47/23/09/791472309.db2.gz ACQHTWLWCAUPLL-SFYZADRCSA-N 0 2 267.226 0.848 20 30 CCEDLN CCC(F)(F)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120867986 798951640 /nfs/dbraw/zinc/95/16/40/798951640.db2.gz SOIZKMHCFKTCTN-UHFFFAOYSA-N 0 2 258.228 0.402 20 30 CCEDLN CN(C[Si](C)(C)C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120875551 798953841 /nfs/dbraw/zinc/95/38/41/798953841.db2.gz WEJQXQIMXXYMCF-UHFFFAOYSA-N 0 2 266.377 0.259 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCCC[C@@H]2F)c(C#N)c1=O ZINC001120951171 798967207 /nfs/dbraw/zinc/96/72/07/798967207.db2.gz GAIQBBXNWPOPRL-DTWKUNHWSA-N 0 2 266.276 0.638 20 30 CCEDLN COc1cncc(C(=O)[C@@H](C#N)c2nccn2C)n1 ZINC001122517488 799255651 /nfs/dbraw/zinc/25/56/51/799255651.db2.gz CNWOJNKIIPGWFL-MRVPVSSYSA-N 0 2 257.253 0.709 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)COCc1ccncc1 ZINC001122727491 799291334 /nfs/dbraw/zinc/29/13/34/799291334.db2.gz MKCCSHZJPPFOHB-GFCCVEGCSA-N 0 2 298.302 0.923 20 30 CCEDLN N#Cc1cnc(Nc2c(O)[nH]c(=O)[nH]c2=S)c(F)c1 ZINC001160854336 802033237 /nfs/dbraw/zinc/03/32/37/802033237.db2.gz UDMSYHNCYUYZIS-ZCFIWIBFSA-N 0 2 279.256 0.040 20 30 CCEDLN C=C[C@@H]1C[C@]1(NS(=O)(=O)C(F)F)C(=O)OCC ZINC001259961237 808825419 /nfs/dbraw/zinc/82/54/19/808825419.db2.gz BRUJAWRDHNONLD-HZGVNTEJSA-N 0 2 269.269 0.636 20 30 CCEDLN C#C[C@@H](Oc1[nH]c(=O)cc(C)c1C#N)C(=O)OCC ZINC001226222672 805207983 /nfs/dbraw/zinc/20/79/83/805207983.db2.gz GJFXQRHFEOKADC-SNVBAGLBSA-N 0 2 260.249 0.911 20 30 CCEDLN CC1=C(Oc2nc(=O)[nH]c3ncn(C)c32)C(=O)[C@H](C)O1 ZINC001228676545 805467135 /nfs/dbraw/zinc/46/71/35/805467135.db2.gz JHORMRGMMPJRDA-YFKPBYRVSA-N 0 2 276.252 0.667 20 30 CCEDLN C=C1O[C@@H](C)C(=O)C1Oc1[nH]c(=O)nc2ncn(C)c21 ZINC001228676545 805467138 /nfs/dbraw/zinc/46/71/38/805467138.db2.gz JHORMRGMMPJRDA-YFKPBYRVSA-N 0 2 276.252 0.667 20 30 CCEDLN C=C(C)C(=O)NCCCNS(=O)(=O)CC(F)(F)F ZINC001253218165 808037421 /nfs/dbraw/zinc/03/74/21/808037421.db2.gz OCLINTLNENDTSZ-UHFFFAOYSA-N 0 2 288.291 0.551 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)CCc2ccccc2)CCC1=O ZINC001259736324 808767234 /nfs/dbraw/zinc/76/72/34/808767234.db2.gz WDIIHGUAHVKADS-CYBMUJFWSA-N 0 2 292.360 0.973 20 30 CCEDLN N#Cc1nc(Cl)c(NS(=O)(=O)C(F)F)nc1C#N ZINC001259951385 808819283 /nfs/dbraw/zinc/81/92/83/808819283.db2.gz WDTGNLUPSPCWPC-UHFFFAOYSA-N 0 2 293.642 0.838 20 30 CCEDLN CC[C@](C)(CNc1[nH]c(=O)n(C)c(=O)c1C#N)OC ZINC001262698016 809398802 /nfs/dbraw/zinc/39/88/02/809398802.db2.gz HLFJTQPSQXLARW-GFCCVEGCSA-N 0 2 266.301 0.172 20 30 CCEDLN Cc1cc(C(C#N)C(=O)CS(C)(=O)=O)nc(C)n1 ZINC001263376435 809513898 /nfs/dbraw/zinc/51/38/98/809513898.db2.gz XOKOAAIBQYSCFJ-VIFPVBQESA-N 0 2 267.310 0.314 20 30 CCEDLN N#CCN1CC[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001269025732 813182957 /nfs/dbraw/zinc/18/29/57/813182957.db2.gz GDCHOIWJWXVRRF-BQBZGAKWSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN1CC[C@H](NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001269025732 813182963 /nfs/dbraw/zinc/18/29/63/813182963.db2.gz GDCHOIWJWXVRRF-BQBZGAKWSA-N 0 2 253.199 0.601 20 30 CCEDLN CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)C(F)C(F)(F)F ZINC001212303447 817359288 /nfs/dbraw/zinc/35/92/88/817359288.db2.gz DYLKSVFDCADXSP-PRJMDXOYSA-N 0 2 283.225 0.226 20 30 CCEDLN CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)[C@H](F)C(F)(F)F ZINC001212303447 817359299 /nfs/dbraw/zinc/35/92/99/817359299.db2.gz DYLKSVFDCADXSP-PRJMDXOYSA-N 0 2 283.225 0.226 20 30 CCEDLN C=CCC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1[nH]nc(C)c1[O-] ZINC001032358971 817983988 /nfs/dbraw/zinc/98/39/88/817983988.db2.gz ORZOVQAKKLWVEZ-QWRGUYRKSA-N 0 2 276.340 0.899 20 30 CCEDLN C=CCC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1[nH]nc(C)c1[O-] ZINC001032358971 817983992 /nfs/dbraw/zinc/98/39/92/817983992.db2.gz ORZOVQAKKLWVEZ-QWRGUYRKSA-N 0 2 276.340 0.899 20 30 CCEDLN C=C[C@@H]1CCCC[N@H+]1Cc1cn(CC(=O)[O-])nn1 ZINC001119607257 821392202 /nfs/dbraw/zinc/39/22/02/821392202.db2.gz VPXNPFPBUNYSFZ-LLVKDONJSA-N 0 2 250.302 0.903 20 30 CCEDLN C=C[C@@H]1CCCC[N@@H+]1Cc1cn(CC(=O)[O-])nn1 ZINC001119607257 821392211 /nfs/dbraw/zinc/39/22/11/821392211.db2.gz VPXNPFPBUNYSFZ-LLVKDONJSA-N 0 2 250.302 0.903 20 30 CCEDLN C=C[C@H](C)[C@@H](C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113229044 837063287 /nfs/dbraw/zinc/06/32/87/837063287.db2.gz BQVLUFPRGPVDGM-WDEREUQCSA-N 0 2 293.371 0.613 20 30 CCEDLN C=CCC(C)(C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113388900 837107601 /nfs/dbraw/zinc/10/76/01/837107601.db2.gz XPIMIXJGJXHPHP-UHFFFAOYSA-N 0 2 293.371 0.757 20 30 CCEDLN N#CNC(=NS(=O)(=O)c1ncc[nH]1)c1ccncc1 ZINC001190739932 845484244 /nfs/dbraw/zinc/48/42/44/845484244.db2.gz SAFZBICCHKZBMB-UHFFFAOYSA-N 0 2 276.281 0.011 20 30 CCEDLN C=CCC[NH+]1CC2(C1)CN(C(=O)C[N@H+](C)C(C)C)CCO2 ZINC001273636610 845818311 /nfs/dbraw/zinc/81/83/11/845818311.db2.gz CRMFZTRPSYONOW-UHFFFAOYSA-N 0 2 295.427 0.816 20 30 CCEDLN COC(=O)c1cc(NS(=O)(=O)CC#N)ccc1C#N ZINC001192986077 845944938 /nfs/dbraw/zinc/94/49/38/845944938.db2.gz UDJYBCNOTSVBKH-UHFFFAOYSA-N 0 2 279.277 0.610 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cnn(C(F)F)c1 ZINC001193111239 845981352 /nfs/dbraw/zinc/98/13/52/845981352.db2.gz DUIAAIRPHBYDPF-YFKPBYRVSA-N 0 2 250.230 0.932 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccc(O)cc2)CCC1=O ZINC001195784410 846623002 /nfs/dbraw/zinc/62/30/02/846623002.db2.gz KSBFVEFYPLSCNP-SECBINFHSA-N 0 2 280.305 0.495 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2cccc(Cl)n2)CCC1=O ZINC001198214383 847065846 /nfs/dbraw/zinc/06/58/46/847065846.db2.gz FWMIERYMORNSQW-QMMMGPOBSA-N 0 2 299.739 0.838 20 30 CCEDLN C=CCN1C(=O)C[C@]2(CCC[N@H+](Cc3nc[nH]n3)C2)C1=O ZINC001274354507 848457530 /nfs/dbraw/zinc/45/75/30/848457530.db2.gz LMPMFTMOHAKSMJ-AWEZNQCLSA-N 0 2 289.339 0.332 20 30 CCEDLN C=CC[N@H+]1CC[C@@H]2[C@H]1CCCN2C(=O)[C@@H]1C[NH+](C)CCO1 ZINC001049392186 852255484 /nfs/dbraw/zinc/25/54/84/852255484.db2.gz VVDONHDEEFFCGR-KFWWJZLASA-N 0 2 293.411 0.568 20 30 CCEDLN C#CC[N@H+]1CC[C@H]2[C@@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422328 852269342 /nfs/dbraw/zinc/26/93/42/852269342.db2.gz HTWPHVKTXJCPPH-RYUDHWBXSA-N 0 2 288.351 0.736 20 30 CCEDLN C#CC[N@@H+]1CC[C@H]2[C@@H]1CCCN2C(=O)c1[nH]nc(C)c1[O-] ZINC001049422328 852269349 /nfs/dbraw/zinc/26/93/49/852269349.db2.gz HTWPHVKTXJCPPH-RYUDHWBXSA-N 0 2 288.351 0.736 20 30 CCEDLN C=C(C)C[N@@H+](C)C[C@@H](O)CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001486330665 898793326 /nfs/dbraw/zinc/79/33/26/898793326.db2.gz INRWSECOCOLYQS-LLVKDONJSA-N 0 2 296.371 0.365 20 30 CCEDLN C=C(C)C[N@H+](C)C[C@@H](O)CN(C)C(=O)c1[nH]nc(C)c1[O-] ZINC001486330665 898793330 /nfs/dbraw/zinc/79/33/30/898793330.db2.gz INRWSECOCOLYQS-LLVKDONJSA-N 0 2 296.371 0.365 20 30 CCEDLN Cc1ncsc1CCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001412879800 902333627 /nfs/dbraw/zinc/33/36/27/902333627.db2.gz AVGQHVSTBGUDMJ-UHFFFAOYSA-N 0 2 291.336 0.365 20 30 CCEDLN Cn1c(=O)[nH]c(NC(C)(C)/C=C/Cl)c(C#N)c1=O ZINC001338100282 921370632 /nfs/dbraw/zinc/37/06/32/921370632.db2.gz YZXPDWWSFZHUEK-SNAWJCMRSA-N 0 2 268.704 0.888 20 30 CCEDLN CCN(C)C(=O)CCNC(O)=C1N=CC=CC1=O ZINC001322844360 911977302 /nfs/dbraw/zinc/97/73/02/911977302.db2.gz ARLZFXNBRROKED-VAWYXSNFSA-N 0 2 251.286 0.381 20 30 CCEDLN CC#CC[N@H+](C)CCOCCNC(=O)Cc1[nH]c[nH+]c1C ZINC001331160247 917138420 /nfs/dbraw/zinc/13/84/20/917138420.db2.gz AMYPLQPNKTZEIX-UHFFFAOYSA-N 0 2 292.383 0.349 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCC(=O)C1 ZINC001343385172 923293910 /nfs/dbraw/zinc/29/39/10/923293910.db2.gz JPELQDHPZJOTOU-SCZZXKLOSA-N 0 2 259.265 0.681 20 30 CCEDLN Cn1c(Cl)cnc1C(C#N)C(=O)[C@H]1CCC(=O)O1 ZINC001344863109 923714434 /nfs/dbraw/zinc/71/44/34/923714434.db2.gz FLSSQPAEJYSZSQ-NKWVEPMBSA-N 0 2 267.672 0.955 20 30 CCEDLN Cn1c(=O)[nH]c(NCCc2ccccc2)c(C#N)c1=O ZINC001413868626 925933415 /nfs/dbraw/zinc/93/34/15/925933415.db2.gz IZUUTRADKQUINO-UHFFFAOYSA-N 0 2 270.292 0.600 20 30 CCEDLN N#CC[C@@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(F)(F)F ZINC001363565482 929341438 /nfs/dbraw/zinc/34/14/38/929341438.db2.gz AFBMJGFUSDOLFM-CRCLSJGQSA-N 0 2 294.258 0.504 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001374845528 930687512 /nfs/dbraw/zinc/68/75/12/930687512.db2.gz GRPYSNPFXIZOGL-POYBYMJQSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001374845528 930687518 /nfs/dbraw/zinc/68/75/18/930687518.db2.gz GRPYSNPFXIZOGL-POYBYMJQSA-N 0 2 295.236 0.621 20 30 CCEDLN CC[C@H](CNC(=O)c1[nH]ncc1F)NC(=O)[C@@H](C)C#N ZINC001375226963 930823098 /nfs/dbraw/zinc/82/30/98/930823098.db2.gz NZDPGQVUCPBABZ-JGVFFNPUSA-N 0 2 281.291 0.333 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)co1 ZINC001448461420 930892588 /nfs/dbraw/zinc/89/25/88/930892588.db2.gz VYBFOCGWAZYESF-MRVPVSSYSA-N 0 2 287.279 0.995 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000383150735 951240113 /nfs/dbraw/zinc/24/01/13/951240113.db2.gz LXJLDKCHOIFHTI-NSHDSACASA-N 0 2 292.339 0.580 20 30 CCEDLN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N(CCC#N)CCC#N)C1CC1 ZINC000383150735 951240121 /nfs/dbraw/zinc/24/01/21/951240121.db2.gz LXJLDKCHOIFHTI-NSHDSACASA-N 0 2 292.339 0.580 20 30 CCEDLN CC(C)(C)C[N@H+](CCC#N)[C@H]1CCN(CC(=O)[O-])C1=O ZINC001602867470 971731180 /nfs/dbraw/zinc/73/11/80/971731180.db2.gz SZCJJAMTYOQKCR-NSHDSACASA-N 0 2 281.356 0.934 20 30 CCEDLN CC(C)(C)C[N@@H+](CCC#N)[C@H]1CCN(CC(=O)[O-])C1=O ZINC001602867470 971731186 /nfs/dbraw/zinc/73/11/86/971731186.db2.gz SZCJJAMTYOQKCR-NSHDSACASA-N 0 2 281.356 0.934 20 30 CCEDLN COc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cc1C#N ZINC000253096840 961303783 /nfs/dbraw/zinc/30/37/83/961303783.db2.gz QWEDYABYGSHDOB-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1ccc(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cc1C#N ZINC000253096840 961303801 /nfs/dbraw/zinc/30/38/01/961303801.db2.gz QWEDYABYGSHDOB-NEPJUHHUSA-N 0 2 276.292 0.587 20 30 CCEDLN C=C(Cl)C[N@H+]1CC[C@@H](N(C)C(=O)CNC(=O)[O-])C1 ZINC001573339838 962897506 /nfs/dbraw/zinc/89/75/06/962897506.db2.gz YIUYPHDYAVHNNU-SECBINFHSA-N 0 2 275.736 0.539 20 30 CCEDLN C=C(Cl)C[N@@H+]1CC[C@@H](N(C)C(=O)CNC(=O)[O-])C1 ZINC001573339838 962897514 /nfs/dbraw/zinc/89/75/14/962897514.db2.gz YIUYPHDYAVHNNU-SECBINFHSA-N 0 2 275.736 0.539 20 30 CCEDLN C[C@H](NC(=O)[C@H](C)[NH2+]Cc1nc(C#N)cs1)C(=O)[O-] ZINC001571019048 963325860 /nfs/dbraw/zinc/32/58/60/963325860.db2.gz OADBMHGESVNVRJ-BQBZGAKWSA-N 0 2 282.325 0.082 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N1CCc2cc[nH+]c(N)c2C1 ZINC001588618944 983713854 /nfs/dbraw/zinc/71/38/54/983713854.db2.gz GCUGEQPMVVYQEU-UHFFFAOYSA-N 0 2 275.308 0.970 20 30 CCEDLN C[N@@H+](Cc1ccc(C#N)cc1)CN1C[C@@H](C(=O)[O-])OC1=O ZINC001598509208 992546930 /nfs/dbraw/zinc/54/69/30/992546930.db2.gz IADSUBUVWJPIDQ-LBPRGKRZSA-N 0 2 289.291 0.853 20 30 CCEDLN C[N@H+](Cc1ccc(C#N)cc1)CN1C[C@@H](C(=O)[O-])OC1=O ZINC001598509208 992546938 /nfs/dbraw/zinc/54/69/38/992546938.db2.gz IADSUBUVWJPIDQ-LBPRGKRZSA-N 0 2 289.291 0.853 20 30 CCEDLN COc1cc(C[N@@H+]2CCC[C@@H](O)[C@H]2C(=O)[O-])ccc1C#N ZINC001599406830 997322422 /nfs/dbraw/zinc/32/24/22/997322422.db2.gz DEZRNRNKQHNLEE-OCCSQVGLSA-N 0 2 290.319 0.977 20 30 CCEDLN COc1cc(C[N@H+]2CCC[C@@H](O)[C@H]2C(=O)[O-])ccc1C#N ZINC001599406830 997322436 /nfs/dbraw/zinc/32/24/36/997322436.db2.gz DEZRNRNKQHNLEE-OCCSQVGLSA-N 0 2 290.319 0.977 20 30 CCEDLN CO[C@@H]1COC[C@@H]1[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001599322415 997605111 /nfs/dbraw/zinc/60/51/11/997605111.db2.gz PQCUEEWFQVYQGJ-YNEHKIRRSA-N 0 2 276.292 0.687 20 30 CCEDLN COCC(COC)[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001599166562 998551358 /nfs/dbraw/zinc/55/13/58/998551358.db2.gz OVZSZZYPKSQHTB-CYBMUJFWSA-N 0 2 278.308 0.935 20 30 CCEDLN N#Cc1cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c[nH]1 ZINC000339294278 215074506 /nfs/dbraw/zinc/07/45/06/215074506.db2.gz SAZJEWHPIMUERV-MRVPVSSYSA-N 0 2 286.295 0.730 20 30 CCEDLN N#Cc1nc(NC(=O)CCCNC(=O)C2CC2)[nH]c1C#N ZINC000030861281 348121381 /nfs/dbraw/zinc/12/13/81/348121381.db2.gz RUIAVVQKQQLLGK-UHFFFAOYSA-N 0 2 286.295 0.398 20 30 CCEDLN N#CCNC(=O)CNC(=O)c1cc(F)c(F)c(O)c1F ZINC000344184332 355789232 /nfs/dbraw/zinc/78/92/32/355789232.db2.gz YRJHHXQCUHBBMI-UHFFFAOYSA-N 0 2 287.197 0.179 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1C[C@@]12CCOC2 ZINC000377124832 357539652 /nfs/dbraw/zinc/53/96/52/357539652.db2.gz ZFKUSRHNYVGIKV-QMTHXVAHSA-N 0 2 272.308 0.946 20 30 CCEDLN Cc1nc([C@H](C)NC(=O)N=c2[nH]n(C)cc2C#N)n[nH]1 ZINC000588259901 359319771 /nfs/dbraw/zinc/31/97/71/359319771.db2.gz QJDYWNRFEOZUFG-LURJTMIESA-N 0 2 274.288 0.023 20 30 CCEDLN CCOc1cnc(C(=O)N=c2[nH][nH]c(C)c2C#N)cn1 ZINC000588719605 359334339 /nfs/dbraw/zinc/33/43/39/359334339.db2.gz QWGXYAWEGKKWCN-UHFFFAOYSA-N 0 2 272.268 0.453 20 30 CCEDLN N#CC1CN(C(=O)N=c2ncn(Cc3ccccc3)[nH]2)C1 ZINC000590109187 359424490 /nfs/dbraw/zinc/42/44/90/359424490.db2.gz XKPFPQIXZMBBIZ-UHFFFAOYSA-N 0 2 282.307 0.736 20 30 CCEDLN CN1C(=O)CC[C@@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000329328781 202285956 /nfs/dbraw/zinc/28/59/56/202285956.db2.gz XXEPXSQCSUROPU-SECBINFHSA-N 0 2 273.296 0.140 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)[nH]1 ZINC000592796429 359939050 /nfs/dbraw/zinc/93/90/50/359939050.db2.gz DEZYUHMBIXGUNB-MRVPVSSYSA-N 0 2 286.295 0.730 20 30 CCEDLN C[C@@H](Nc1[nH+]cnc2c1cnn2CCC#N)C(=O)[O-] ZINC000595968222 360742741 /nfs/dbraw/zinc/74/27/41/360742741.db2.gz IRCHGBKZCVGEHK-SSDOTTSWSA-N 0 2 260.257 0.625 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N[C@]2(C#N)CCSC2)s1 ZINC000612737429 364002812 /nfs/dbraw/zinc/00/28/12/364002812.db2.gz GMWWCTGAMQLJRL-JTQLQIEISA-N 0 2 283.382 0.060 20 30 CCEDLN C#CCONC(=O)CNC(=O)c1cc(C)cc(C)c1 ZINC000291361014 388921092 /nfs/dbraw/zinc/92/10/92/388921092.db2.gz YGDXKOBKMHOXES-UHFFFAOYSA-N 0 2 260.293 0.714 20 30 CCEDLN CC(C)(C#N)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000339289695 389129628 /nfs/dbraw/zinc/12/96/28/389129628.db2.gz GWARGVULSLQBCY-MRVPVSSYSA-N 0 2 263.301 0.766 20 30 CCEDLN C[C@H]1C[C@H](C(=O)NS(=O)(=O)c2cncc(C#N)c2)CO1 ZINC000408489606 389368021 /nfs/dbraw/zinc/36/80/21/389368021.db2.gz UPHCBLOQRKRGQR-WPRPVWTQSA-N 0 2 295.320 0.183 20 30 CCEDLN Cn1cc(NS(=O)(=O)c2ccc(C#N)nc2)cn1 ZINC000164980789 389438146 /nfs/dbraw/zinc/43/81/46/389438146.db2.gz VQFLWQGEQTXYBD-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN CC(=O)N1CCC[C@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000431675742 389864180 /nfs/dbraw/zinc/86/41/80/389864180.db2.gz ZKMONFNZDMXZRX-JTQLQIEISA-N 0 2 275.312 0.209 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2COc3ccccc3O2)c1C#N ZINC000431679761 389864238 /nfs/dbraw/zinc/86/42/38/389864238.db2.gz RTJGMEGYYPZBBI-GFCCVEGCSA-N 0 2 284.275 0.790 20 30 CCEDLN Cc1cc(=NC(=O)N=c2cccn[nH]2)[nH]n1CCC#N ZINC000446331649 389934057 /nfs/dbraw/zinc/93/40/57/389934057.db2.gz MWNZLWFRDWZTEH-UHFFFAOYSA-N 0 2 271.284 0.383 20 30 CCEDLN N#Cc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)s1 ZINC000488972485 390097248 /nfs/dbraw/zinc/09/72/48/390097248.db2.gz HNZKTBLGCCEMFD-UHFFFAOYSA-N 0 2 277.309 0.806 20 30 CCEDLN C=CCCOCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000648893719 390437464 /nfs/dbraw/zinc/43/74/64/390437464.db2.gz VKORIQVQXGNLAL-SNVBAGLBSA-N 0 2 280.328 0.809 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn3c(n2)CCCC3)c1C#N ZINC000357164759 144066338 /nfs/dbraw/zinc/06/63/38/144066338.db2.gz MZUWTPHCBOHZEL-UHFFFAOYSA-N 0 2 270.296 0.797 20 30 CCEDLN CCC(=O)N1CC[C@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000357263059 144076050 /nfs/dbraw/zinc/07/60/50/144076050.db2.gz TUJDARXQKOUQNE-VIFPVBQESA-N 0 2 275.312 0.209 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)c1C#N ZINC000357265398 144076187 /nfs/dbraw/zinc/07/61/87/144076187.db2.gz WYLHSRPFGHMWLR-VIFPVBQESA-N 0 2 289.339 0.597 20 30 CCEDLN Cc1cn2ccnc(C(=O)N=c3[nH][nH]c(C)c3C#N)c2n1 ZINC000357266806 144076761 /nfs/dbraw/zinc/07/67/61/144076761.db2.gz ZHCFVMNGNQZYAT-UHFFFAOYSA-N 0 2 281.279 0.615 20 30 CCEDLN CCn1nccc1NS(=O)(=O)c1cncc(C#N)c1 ZINC000357395631 144087590 /nfs/dbraw/zinc/08/75/90/144087590.db2.gz NEKKFGWJZBIODS-UHFFFAOYSA-N 0 2 277.309 0.970 20 30 CCEDLN C#CCN(CC#N)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000490983917 261279752 /nfs/dbraw/zinc/27/97/52/261279752.db2.gz BYOJPOQPBBQDAQ-UHFFFAOYSA-N 0 2 283.247 0.035 20 30 CCEDLN CCN(CC#N)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277165257 263039928 /nfs/dbraw/zinc/03/99/28/263039928.db2.gz MCDOBGGMFAOAMB-UHFFFAOYSA-N 0 2 265.235 0.816 20 30 CCEDLN N#C[C@H]1COCCN1C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000281069809 263066253 /nfs/dbraw/zinc/06/62/53/263066253.db2.gz ZQNBPYHNHCUTBE-QMMMGPOBSA-N 0 2 277.236 0.665 20 30 CCEDLN O=C(Nc1nc(-c2ccccn2)n[nH]1)c1cn[nH]n1 ZINC000049424474 328361855 /nfs/dbraw/zinc/36/18/55/328361855.db2.gz BMXQWWHANFOLTP-UHFFFAOYSA-N 0 2 256.229 0.621 20 30 CCEDLN O=C(Cc1ccc2c(c1)OCO2)NC1=NC(=O)CN1 ZINC000050174942 328387891 /nfs/dbraw/zinc/38/78/91/328387891.db2.gz YESUMHLAZRFJCN-UHFFFAOYSA-N 0 2 261.237 0.400 20 30 CCEDLN CC[C@@H](C#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000181890978 329238210 /nfs/dbraw/zinc/23/82/10/329238210.db2.gz COKUDVGXUWQODL-ZETCQYMHSA-N 0 2 259.269 0.706 20 30 CCEDLN COC(=O)c1cccc(C(=O)NC2=NC(=O)CN2)c1 ZINC000056214185 330367078 /nfs/dbraw/zinc/36/70/78/330367078.db2.gz DDKPZMJHNYYCHO-UHFFFAOYSA-N 0 2 261.237 0.264 20 30 CCEDLN C#C[C@@H](NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1)C(C)C ZINC000491325647 332189690 /nfs/dbraw/zinc/18/96/90/332189690.db2.gz FNESTUMKXCMCJF-SNVBAGLBSA-N 0 2 291.355 0.168 20 30 CCEDLN C=CCOc1cccc(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000128912299 333726428 /nfs/dbraw/zinc/72/64/28/333726428.db2.gz AOUSSKIDFXVXSL-UHFFFAOYSA-N 0 2 289.295 0.985 20 30 CCEDLN C=CCOC[C@@H](NC(=O)C[C@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC000566345922 334643679 /nfs/dbraw/zinc/64/36/79/334643679.db2.gz ZIWUNTVCEGJJAI-WDEREUQCSA-N 0 2 281.312 0.606 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)nc2)nn1C ZINC000427635483 534493543 /nfs/dbraw/zinc/49/35/43/534493543.db2.gz DLIXFNDJQWYHNI-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN CC(C)[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)N1CCCC1=O ZINC000330045844 528335392 /nfs/dbraw/zinc/33/53/92/528335392.db2.gz GNICFTUXZCIQBE-JTQLQIEISA-N 0 2 281.316 0.614 20 30 CCEDLN C=CCN1CC[C@@H](N(C)C(=O)c2n[nH]c(C)c2O)C1=O ZINC000684988311 545779299 /nfs/dbraw/zinc/77/92/99/545779299.db2.gz VHDBRGCFGOOQQD-SECBINFHSA-N 0 2 278.312 0.283 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@H](CO)C2CC2)cc1C#N ZINC000778510642 581158609 /nfs/dbraw/zinc/15/86/09/581158609.db2.gz LHSUIHOPFDHKEQ-SNVBAGLBSA-N 0 2 293.348 0.881 20 30 CCEDLN C=CCN(CCOC)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000791354378 581217013 /nfs/dbraw/zinc/21/70/13/581217013.db2.gz QRUIUPVKWYQPJW-QMMMGPOBSA-N 0 2 271.342 0.204 20 30 CCEDLN C#C[C@H](CCC)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000791746734 581232315 /nfs/dbraw/zinc/23/23/15/581232315.db2.gz SLLHPOVUMYRQJT-HTQZYQBOSA-N 0 2 253.327 0.461 20 30 CCEDLN Cc1noc(C)c1S(=O)(=O)Nc1cnn(CC#N)c1 ZINC000747408469 581242017 /nfs/dbraw/zinc/24/20/17/581242017.db2.gz ZYYTYHHEZFHCFC-UHFFFAOYSA-N 0 2 281.297 0.812 20 30 CCEDLN C=CCNC(=O)C[N@@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738495913 581362317 /nfs/dbraw/zinc/36/23/17/581362317.db2.gz QDZTXVBOGZFXHE-AOOOYVTPSA-N 0 2 255.318 0.361 20 30 CCEDLN C=CCNC(=O)C[N@H+]1C[C@@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000738495913 581362320 /nfs/dbraw/zinc/36/23/20/581362320.db2.gz QDZTXVBOGZFXHE-AOOOYVTPSA-N 0 2 255.318 0.361 20 30 CCEDLN COc1ccc(S(=O)(=O)Nc2cnn(CC#N)c2)cn1 ZINC000795305597 581403752 /nfs/dbraw/zinc/40/37/52/581403752.db2.gz MZDGYMZDKCEHLI-UHFFFAOYSA-N 0 2 293.308 0.611 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCCOC1 ZINC000770869433 581775304 /nfs/dbraw/zinc/77/53/04/581775304.db2.gz WMVYZAUCHMJJRO-UWVGGRQHSA-N 0 2 261.281 0.738 20 30 CCEDLN CCC(=O)N[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770861983 581775609 /nfs/dbraw/zinc/77/56/09/581775609.db2.gz KZBRORQKPQWREC-IUCAKERBSA-N 0 2 276.296 0.226 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742573577 581786330 /nfs/dbraw/zinc/78/63/30/581786330.db2.gz MGFHZZOYDTUKBS-MRVPVSSYSA-N 0 2 279.325 0.199 20 30 CCEDLN C[C@@H](C#N)CNC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000760313541 581854357 /nfs/dbraw/zinc/85/43/57/581854357.db2.gz BUNMMNMLVWQSDM-LURJTMIESA-N 0 2 265.235 0.719 20 30 CCEDLN Cc1ccnc2[nH]c([C@@H](C#N)C(=O)[C@@H]3CCN(C)C3=O)nc21 ZINC000774105423 581959562 /nfs/dbraw/zinc/95/95/62/581959562.db2.gz MQKWTDUTAUUACA-UWVGGRQHSA-N 0 2 297.318 0.921 20 30 CCEDLN CN1CC[C@@H]([N@H+](C)[C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515628 581970760 /nfs/dbraw/zinc/97/07/60/581970760.db2.gz YWSXXDKFXUXZMB-OLZOCXBDSA-N 0 2 287.319 0.846 20 30 CCEDLN CN1CC[C@@H]([N@@H+](C)[C@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000737515628 581970762 /nfs/dbraw/zinc/97/07/62/581970762.db2.gz YWSXXDKFXUXZMB-OLZOCXBDSA-N 0 2 287.319 0.846 20 30 CCEDLN C#Cc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)cn1 ZINC000748383492 581972714 /nfs/dbraw/zinc/97/27/14/581972714.db2.gz UMUOUZOHYQTAFT-UHFFFAOYSA-N 0 2 271.280 0.249 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000737606863 581990340 /nfs/dbraw/zinc/99/03/40/581990340.db2.gz BZYQUDDMGZKJKN-RISCZKNCSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000737606863 581990344 /nfs/dbraw/zinc/99/03/44/581990344.db2.gz BZYQUDDMGZKJKN-RISCZKNCSA-N 0 2 281.356 0.980 20 30 CCEDLN C[C@H](Oc1ccccc1C#N)C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000774920141 582002272 /nfs/dbraw/zinc/00/22/72/582002272.db2.gz SVVABHHYUTYIAA-QMMMGPOBSA-N 0 2 288.263 0.893 20 30 CCEDLN N#Cc1csc(C(=O)OCc2n[nH]c(=O)[nH]2)c1 ZINC000774968581 582006754 /nfs/dbraw/zinc/00/67/54/582006754.db2.gz UXHBCIYWSPLHQF-UHFFFAOYSA-N 0 2 250.239 0.800 20 30 CCEDLN Cc1cccn2cc(CC(=O)N(CC#N)CC(=O)[O-])[nH+]c12 ZINC000738785256 582076119 /nfs/dbraw/zinc/07/61/19/582076119.db2.gz MODCOWFKJHVEGZ-UHFFFAOYSA-N 0 2 286.291 0.622 20 30 CCEDLN C[C@H](Cn1cc[nH+]c1)NC(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC000820107554 597633444 /nfs/dbraw/zinc/63/34/44/597633444.db2.gz MYRGJVXKDIRWHA-BXKDBHETSA-N 0 2 264.285 0.392 20 30 CCEDLN N#Cc1ccc(C2=CC[N@H+](CC(=O)NCC(=O)[O-])CC2)cc1 ZINC000821329768 597805804 /nfs/dbraw/zinc/80/58/04/597805804.db2.gz LAFRPQJVPYZHSH-UHFFFAOYSA-N 0 2 299.330 0.848 20 30 CCEDLN N#Cc1ccc(C2=CC[N@@H+](CC(=O)NCC(=O)[O-])CC2)cc1 ZINC000821329768 597805807 /nfs/dbraw/zinc/80/58/07/597805807.db2.gz LAFRPQJVPYZHSH-UHFFFAOYSA-N 0 2 299.330 0.848 20 30 CCEDLN C#CCSCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000892864132 613015028 /nfs/dbraw/zinc/01/50/28/613015028.db2.gz RUYZJIJYIPZOOU-VIFPVBQESA-N 0 2 261.306 0.678 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910047983 613040653 /nfs/dbraw/zinc/04/06/53/613040653.db2.gz BGPIBXCALBKMBA-NXEZZACHSA-N 0 2 261.281 0.038 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@@H](O)c1cccc(F)c1 ZINC000833966536 605685523 /nfs/dbraw/zinc/68/55/23/605685523.db2.gz LSHNAQSIGHLIOZ-RAIGVLPGSA-N 0 2 293.298 0.951 20 30 CCEDLN C#CC1(O)CN(C(=O)c2c[nH]c3c(C)cccc3c2=O)C1 ZINC000900835281 612958778 /nfs/dbraw/zinc/95/87/78/612958778.db2.gz GIAGYRJWFZUFHT-UHFFFAOYSA-N 0 2 282.299 0.657 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825972213 617300519 /nfs/dbraw/zinc/30/05/19/617300519.db2.gz MIZKMCLLVUHZBY-JOYOIKCWSA-N 0 2 271.292 0.246 20 30 CCEDLN C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825972213 617300521 /nfs/dbraw/zinc/30/05/21/617300521.db2.gz MIZKMCLLVUHZBY-JOYOIKCWSA-N 0 2 271.292 0.246 20 30 CCEDLN C#CCCN(CCOC)C(=O)C[C@@H]1SC(=N)NC1=O ZINC000856387824 612987089 /nfs/dbraw/zinc/98/70/89/612987089.db2.gz XWCGWGJHCIGRQW-VIFPVBQESA-N 0 2 283.353 0.041 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910048041 613069734 /nfs/dbraw/zinc/06/97/34/613069734.db2.gz CBOSAQXZOYOLIO-UWVGGRQHSA-N 0 2 261.281 0.038 20 30 CCEDLN C#C[C@@H]1CCC[N@@H+]([C@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000847023022 613106805 /nfs/dbraw/zinc/10/68/05/613106805.db2.gz KOCKZYLMSKRQIM-HUUCEWRRSA-N 0 2 277.412 0.884 20 30 CCEDLN C#Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)nc1 ZINC000843878604 613169602 /nfs/dbraw/zinc/16/96/02/613169602.db2.gz OJBZFQIQKAIVLV-NSHDSACASA-N 0 2 297.318 0.906 20 30 CCEDLN C=C(C)C[C@H](NC(=O)NCCn1cc[nH+]c1)C(=O)[O-] ZINC000908752203 613358774 /nfs/dbraw/zinc/35/87/74/613358774.db2.gz CBBODMMZHBEFGY-JTQLQIEISA-N 0 2 266.301 0.602 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000910291761 613358994 /nfs/dbraw/zinc/35/89/94/613358994.db2.gz AUKCNQZFQQWCQM-PWSUYJOCSA-N 0 2 277.324 0.981 20 30 CCEDLN C=C(C)C[C@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000910294363 613359019 /nfs/dbraw/zinc/35/90/19/613359019.db2.gz QDHSMCYJVLPTSJ-JQWIXIFHSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CC[C@@H]1CCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000890559738 613408927 /nfs/dbraw/zinc/40/89/27/613408927.db2.gz CPRHHRIBACMPGJ-HTQZYQBOSA-N 0 2 253.327 0.720 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@H](C(=O)[O-])[C@H](C)C2)c1=S ZINC000825711070 613439737 /nfs/dbraw/zinc/43/97/37/613439737.db2.gz NNPWROBPMCHDTO-BDAKNGLRSA-N 0 2 283.357 0.605 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@H](C(=O)[O-])[C@H](C)C2)c1=S ZINC000825711070 613439742 /nfs/dbraw/zinc/43/97/42/613439742.db2.gz NNPWROBPMCHDTO-BDAKNGLRSA-N 0 2 283.357 0.605 20 30 CCEDLN C=CCCC[C@@H](NC(=O)Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000910914037 613470694 /nfs/dbraw/zinc/47/06/94/613470694.db2.gz BUZQRVPGPWHLEN-SNVBAGLBSA-N 0 2 251.286 0.878 20 30 CCEDLN C=C[C@](C)(CC)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000950051219 613502918 /nfs/dbraw/zinc/50/29/18/613502918.db2.gz IVJDZINULGQTCJ-CQSZACIVSA-N 0 2 293.371 0.757 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC000909713018 613590071 /nfs/dbraw/zinc/59/00/71/613590071.db2.gz CWBGUKQIEIPBDG-MNOVXSKESA-N 0 2 286.397 0.959 20 30 CCEDLN CC(C)[C@H](C#N)NC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000824057414 614187347 /nfs/dbraw/zinc/18/73/47/614187347.db2.gz RCAUFJBVWYSAHK-NSHDSACASA-N 0 2 282.344 0.383 20 30 CCEDLN CC/N=C1/S[C@@H](CC(=O)NCCCO)C(=O)N1CC ZINC000840703440 614421261 /nfs/dbraw/zinc/42/12/61/614421261.db2.gz XGSAWKNPDAGUKG-XRNDOFNESA-N 0 2 287.385 0.215 20 30 CCEDLN CC[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CN(C(=O)[O-])C1 ZINC000827001810 614942396 /nfs/dbraw/zinc/94/23/96/614942396.db2.gz CYGQYPJTOFEWOX-AWEZNQCLSA-N 0 2 294.355 0.479 20 30 CCEDLN CC[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CN(C(=O)[O-])C1 ZINC000827001810 614942398 /nfs/dbraw/zinc/94/23/98/614942398.db2.gz CYGQYPJTOFEWOX-AWEZNQCLSA-N 0 2 294.355 0.479 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829642710 615064611 /nfs/dbraw/zinc/06/46/11/615064611.db2.gz ONFDTCVESANYCR-MFKMUULPSA-N 0 2 285.319 0.493 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829642710 615064612 /nfs/dbraw/zinc/06/46/12/615064612.db2.gz ONFDTCVESANYCR-MFKMUULPSA-N 0 2 285.319 0.493 20 30 CCEDLN CCONC(=O)CN[C@H](C(=O)OC)c1cccc(C#N)c1 ZINC000844632386 615376024 /nfs/dbraw/zinc/37/60/24/615376024.db2.gz NQVLXWWSXVBUGY-ZDUSSCGKSA-N 0 2 291.307 0.430 20 30 CCEDLN CC[C@H](O)CNN=Cc1cc([N+](=O)[O-])ccc1O ZINC000811657178 615830076 /nfs/dbraw/zinc/83/00/76/615830076.db2.gz HGIOHJSQAURDOP-JTQLQIEISA-N 0 2 253.258 0.995 20 30 CCEDLN CN(C(=O)[O-])[C@H]1CC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000827881501 615845969 /nfs/dbraw/zinc/84/59/69/615845969.db2.gz FBBUDRULTFJESY-FZMZJTMJSA-N 0 2 294.355 0.479 20 30 CCEDLN CN(C(=O)[O-])[C@H]1CC[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000827881501 615845971 /nfs/dbraw/zinc/84/59/71/615845971.db2.gz FBBUDRULTFJESY-FZMZJTMJSA-N 0 2 294.355 0.479 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1[C@@H](C)CCC2 ZINC000845444739 616778046 /nfs/dbraw/zinc/77/80/46/616778046.db2.gz DXQXIGCQPHMMPJ-IUCAKERBSA-N 0 2 260.297 0.849 20 30 CCEDLN C[C@H](NN=C1C(=O)NC(=O)NC1=O)c1ccccc1 ZINC000814217951 631594164 /nfs/dbraw/zinc/59/41/64/631594164.db2.gz BIOGJOPUKARBLV-ZETCQYMHSA-N 0 2 260.253 0.059 20 30 CCEDLN Cc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1C#N ZINC000799668799 632824037 /nfs/dbraw/zinc/82/40/37/632824037.db2.gz GUUPVFLQIGGTPJ-UHFFFAOYSA-N 0 2 257.253 0.620 20 30 CCEDLN Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1F ZINC000921204735 638160130 /nfs/dbraw/zinc/16/01/30/638160130.db2.gz OYWHVCPYJDTJOI-UHFFFAOYSA-N 0 2 264.216 0.268 20 30 CCEDLN O=C(N[C@H]1CCN(O)C1=O)c1cccc(Cl)c1O ZINC000820150323 641474500 /nfs/dbraw/zinc/47/45/00/641474500.db2.gz YHQIVAOVPPXPNQ-QMMMGPOBSA-N 0 2 270.672 0.766 20 30 CCEDLN CC#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cn(C)c(=O)[nH]1 ZINC001017890771 650832879 /nfs/dbraw/zinc/83/28/79/650832879.db2.gz JOAOYNDSVGEONQ-TXEJJXNPSA-N 0 2 288.351 0.438 20 30 CCEDLN O=C(C[C@@H]1S/C(=N/CCC2CC2)NC1=O)NCCCO ZINC000864344724 645214227 /nfs/dbraw/zinc/21/42/27/645214227.db2.gz FQWCREHAYJUDOP-JTQLQIEISA-N 0 2 299.396 0.263 20 30 CCEDLN COCCCNC(=O)C(C#N)=C(O)c1ccc(C)n1C ZINC000193361228 649534924 /nfs/dbraw/zinc/53/49/24/649534924.db2.gz IYJROSRPRJSIAJ-LLVKDONJSA-N 0 2 277.324 0.809 20 30 CCEDLN CC#CC[N@H+]1CCC[C@@H](CNC(=O)Cc2c[nH+]cn2C)C1 ZINC001266767431 791224196 /nfs/dbraw/zinc/22/41/96/791224196.db2.gz NLHRQLSQJARFME-AWEZNQCLSA-N 0 2 288.395 0.814 20 30 CCEDLN C=C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1 ZINC001151368137 800419891 /nfs/dbraw/zinc/41/98/91/800419891.db2.gz CPJYAVBIHJFPFI-QWRGUYRKSA-N 0 2 288.307 0.457 20 30 CCEDLN C=C[C@H](O)C(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1 ZINC001151368136 800420469 /nfs/dbraw/zinc/42/04/69/800420469.db2.gz CPJYAVBIHJFPFI-MNOVXSKESA-N 0 2 288.307 0.457 20 30 CCEDLN C#Cc1ccc(CNC(=O)C[C@H]2SC(=N)NC2=O)cc1 ZINC001158503680 801658231 /nfs/dbraw/zinc/65/82/31/801658231.db2.gz NHXYXGDQZPUZFV-LLVKDONJSA-N 0 2 287.344 0.841 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(Cl)nc(C)c1C#N ZINC001159327826 801792729 /nfs/dbraw/zinc/79/27/29/801792729.db2.gz AQCBGTJDPAKSPE-MRVPVSSYSA-N 0 2 279.687 0.599 20 30 CCEDLN CCOC(=O)[C@@H](C#N)Nc1nc(Cl)nc(C)c1C#N ZINC001159327826 801792736 /nfs/dbraw/zinc/79/27/36/801792736.db2.gz AQCBGTJDPAKSPE-MRVPVSSYSA-N 0 2 279.687 0.599 20 30 CCEDLN N#CCCN1CC(Oc2[nH]c(=O)nc3nc[nH]c32)C1 ZINC001227070358 805318514 /nfs/dbraw/zinc/31/85/14/805318514.db2.gz OVSCHJNMFNBAQS-UHFFFAOYSA-N 0 2 260.257 0.035 20 30 CCEDLN C[N@H+]1[C@@H]2C[C@@H](Oc3[n-]ncc(=O)c3Cl)C[C@H]1[C@@H]1O[C@@H]12 ZINC001228386354 805442466 /nfs/dbraw/zinc/44/24/66/805442466.db2.gz AJMHKTYTFLMXPI-QBEQFSANSA-N 0 2 283.715 0.827 20 30 CCEDLN C[N@@H+]1[C@@H]2C[C@@H](Oc3[n-]ncc(=O)c3Cl)C[C@H]1[C@@H]1O[C@@H]12 ZINC001228386354 805442473 /nfs/dbraw/zinc/44/24/73/805442473.db2.gz AJMHKTYTFLMXPI-QBEQFSANSA-N 0 2 283.715 0.827 20 30 CCEDLN CCS(=O)(=O)Nc1c(C#N)cnc2ccnn21 ZINC001253276954 808041845 /nfs/dbraw/zinc/04/18/45/808041845.db2.gz CBQAIVCKMJUIRN-UHFFFAOYSA-N 0 2 251.271 0.363 20 30 CCEDLN C=CCS(=O)(=O)Nc1scnc1C(=O)OC ZINC001259923315 808805126 /nfs/dbraw/zinc/80/51/26/808805126.db2.gz CQTCPHBIIGCFAN-UHFFFAOYSA-N 0 2 262.312 0.857 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1sccc1C ZINC001260071850 808839212 /nfs/dbraw/zinc/83/92/12/808839212.db2.gz SXNJAEUGXGQZRD-QMMMGPOBSA-N 0 2 288.350 0.790 20 30 CCEDLN C[C@H]1CCC[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001262678147 809392057 /nfs/dbraw/zinc/39/20/57/809392057.db2.gz QATNWMQXBLZMNS-IUCAKERBSA-N 0 2 262.313 0.936 20 30 CCEDLN C=CC[NH+]1C[C@@H](NC(=O)C[N@@H+]2CCC(C)(C)C2)[C@H](OC)C1 ZINC001082137769 820905263 /nfs/dbraw/zinc/90/52/63/820905263.db2.gz ACLBHTZABNCFSE-ZIAGYGMSSA-N 0 2 295.427 0.720 20 30 CCEDLN C=CCC[N@@H+]1C[C@@H](NC(=O)Cn2cc[nH+]c2)[C@H](OC)C1 ZINC001082395199 820956077 /nfs/dbraw/zinc/95/60/77/820956077.db2.gz CFCXVTBXXFUHPQ-CHWSQXEVSA-N 0 2 278.356 0.275 20 30 CCEDLN N#Cc1ncn(CCNC(=O)c2cccc(Cl)c2O)n1 ZINC000804621286 837549133 /nfs/dbraw/zinc/54/91/33/837549133.db2.gz PLXUKWVZNMFHDG-UHFFFAOYSA-N 0 2 291.698 0.939 20 30 CCEDLN CCOCCS(=O)(=O)Nc1cnn(C)c1C#N ZINC001187251039 844688744 /nfs/dbraw/zinc/68/87/44/844688744.db2.gz YNZWLPSYHRYMDN-UHFFFAOYSA-N 0 2 258.303 0.070 20 30 CCEDLN C[C@@H]1CC=CC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001187870969 844800960 /nfs/dbraw/zinc/80/09/60/844800960.db2.gz IFWHKBQRDONSQP-PSASIEDQSA-N 0 2 260.297 0.712 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2ccncc2)CCC1=O ZINC001190876073 845532332 /nfs/dbraw/zinc/53/23/32/845532332.db2.gz BCDKLXRIMRLJFR-SECBINFHSA-N 0 2 265.294 0.185 20 30 CCEDLN N#CCS(=O)(=O)Nc1cnc2cc(C3CC3)nn2c1 ZINC001192943068 845930527 /nfs/dbraw/zinc/93/05/27/845930527.db2.gz IVYBQARVGJUARN-UHFFFAOYSA-N 0 2 277.309 0.872 20 30 CCEDLN N#Cc1cc(C(=O)Nc2cn[nH]c2C(N)=O)ccc1O ZINC001193499913 846082061 /nfs/dbraw/zinc/08/20/61/846082061.db2.gz XODPPQMHQYLBIS-UHFFFAOYSA-N 0 2 271.236 0.338 20 30 CCEDLN N#Cc1cncc(NS(=O)(=O)Cc2cccnc2)n1 ZINC001197421557 846909343 /nfs/dbraw/zinc/90/93/43/846909343.db2.gz IOMORYFTGKFQLY-UHFFFAOYSA-N 0 2 275.293 0.685 20 30 CCEDLN C#Cc1nccnc1NS(=O)(=O)Cc1ccccn1 ZINC001197782274 846962835 /nfs/dbraw/zinc/96/28/35/846962835.db2.gz KQIGIHVDJWZBIL-UHFFFAOYSA-N 0 2 274.305 0.795 20 30 CCEDLN C#CCCN1CC(CCO)(NC(=O)C(F)C(F)(F)F)C1 ZINC001276050621 848909927 /nfs/dbraw/zinc/90/99/27/848909927.db2.gz IHEXCRXGJBPDIM-VIFPVBQESA-N 0 2 296.264 0.463 20 30 CCEDLN C#CC[N@H+]1C[C@@H]2CCCN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001050025054 853296959 /nfs/dbraw/zinc/29/69/59/853296959.db2.gz MGOHBMZAGRWIIH-NWDGAFQWSA-N 0 2 288.351 0.593 20 30 CCEDLN C#CC[N@@H+]1C[C@@H]2CCCN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001050025054 853296966 /nfs/dbraw/zinc/29/69/66/853296966.db2.gz MGOHBMZAGRWIIH-NWDGAFQWSA-N 0 2 288.351 0.593 20 30 CCEDLN C=C[C@H](CC)CC(=O)N(C)C1CN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001323970463 912606191 /nfs/dbraw/zinc/60/61/91/912606191.db2.gz UXIBXDROPRDCQT-SNVBAGLBSA-N 0 2 293.371 0.755 20 30 CCEDLN C#CCN1C[C@@H]2C[C@H]1CN2C(=O)C(F)C(F)(F)F ZINC001032417047 897520478 /nfs/dbraw/zinc/52/04/78/897520478.db2.gz PMVDNRDREFNQRZ-CIUDSAMLSA-N 0 2 264.222 0.805 20 30 CCEDLN C[C@@]1(CNC(=O)C(F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956768 897601843 /nfs/dbraw/zinc/60/18/43/897601843.db2.gz PNOYWJFSTCQCKQ-PSASIEDQSA-N 0 2 297.252 0.617 20 30 CCEDLN C[C@@]1(CNC(=O)[C@@H](F)C(F)(F)F)CN(CC#N)CCO1 ZINC001107956768 897601852 /nfs/dbraw/zinc/60/18/52/897601852.db2.gz PNOYWJFSTCQCKQ-PSASIEDQSA-N 0 2 297.252 0.617 20 30 CCEDLN Cn1c(=O)[nH]c(NCC(C)(C)c2ccccn2)c(C#N)c1=O ZINC001412885647 902332677 /nfs/dbraw/zinc/33/26/77/902332677.db2.gz SGBJOPOOABJLHO-UHFFFAOYSA-N 0 2 299.334 0.730 20 30 CCEDLN C[C@@H](CNC(=O)C#CC(C)(C)C)[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282384741 904464144 /nfs/dbraw/zinc/46/41/44/904464144.db2.gz QBSBTBNZXNPKRM-JTQLQIEISA-N 0 2 293.371 0.496 20 30 CCEDLN C[C@@H](CNC(=O)C#CC(C)(C)C)[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001282384741 904464154 /nfs/dbraw/zinc/46/41/54/904464154.db2.gz QBSBTBNZXNPKRM-JTQLQIEISA-N 0 2 293.371 0.496 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(N(C)C(=O)C(F)C(F)(F)F)C1 ZINC001379368060 906193518 /nfs/dbraw/zinc/19/35/18/906193518.db2.gz OCCWATFHIVWTTO-XPUUQOCRSA-N 0 2 295.236 0.716 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CC(N(C)C(=O)[C@H](F)C(F)(F)F)C1 ZINC001379368060 906193524 /nfs/dbraw/zinc/19/35/24/906193524.db2.gz OCCWATFHIVWTTO-XPUUQOCRSA-N 0 2 295.236 0.716 20 30 CCEDLN COC[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(C)C ZINC001337787854 921293077 /nfs/dbraw/zinc/29/30/77/921293077.db2.gz KGBDKZLEWKRAJY-SECBINFHSA-N 0 2 266.301 0.028 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCCC[C@H]2F)c(C#N)c1=O ZINC001338007319 921337105 /nfs/dbraw/zinc/33/71/05/921337105.db2.gz GAIQBBXNWPOPRL-RKDXNWHRSA-N 0 2 266.276 0.638 20 30 CCEDLN Cn1c(=O)[nH]c(NCc2cccs2)c(C#N)c1=O ZINC001306912253 908273677 /nfs/dbraw/zinc/27/36/77/908273677.db2.gz RGFXNGCNMXVPSB-UHFFFAOYSA-N 0 2 262.294 0.619 20 30 CCEDLN C[C@H](C#N)C(=O)NC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001387806467 909270561 /nfs/dbraw/zinc/27/05/61/909270561.db2.gz PMCTXKFMJQUGDK-VDTYLAMSSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@H](C#N)C(=O)NC1CN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001387806467 909270575 /nfs/dbraw/zinc/27/05/75/909270575.db2.gz PMCTXKFMJQUGDK-VDTYLAMSSA-N 0 2 281.209 0.373 20 30 CCEDLN C=CC[C@@H]([NH2+]Cc1nc(C(N)=O)cs1)C(=O)[O-] ZINC001588749348 984064915 /nfs/dbraw/zinc/06/49/15/984064915.db2.gz ILUICIPQCGZJFZ-ZCFIWIBFSA-N 0 2 255.299 0.361 20 30 CCEDLN CCCCCOC1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336545986 920826782 /nfs/dbraw/zinc/82/67/82/920826782.db2.gz PHXDRNQLANSPQT-UHFFFAOYSA-N 0 2 292.339 0.341 20 30 CCEDLN C[C@H](CCC1CC1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336582776 920851027 /nfs/dbraw/zinc/85/10/27/920851027.db2.gz GNSNMCLVSQPYCS-MRVPVSSYSA-N 0 2 262.313 0.936 20 30 CCEDLN C=C(C)[C@H]1OCC[C@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336617509 920881116 /nfs/dbraw/zinc/88/11/16/920881116.db2.gz UYTRSFPKZPPSSP-GXSJLCMTSA-N 0 2 290.323 0.338 20 30 CCEDLN C=C(C)[C@H]1OCC[C@@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336617511 920881302 /nfs/dbraw/zinc/88/13/02/920881302.db2.gz UYTRSFPKZPPSSP-MWLCHTKSSA-N 0 2 290.323 0.338 20 30 CCEDLN C=CCCC[C@@H]([NH3+])C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC001340838252 922233646 /nfs/dbraw/zinc/23/36/46/922233646.db2.gz HYBNHRPEKQTDAE-CHWSQXEVSA-N 0 2 269.389 0.507 20 30 CCEDLN CN1CC[C@@H](C(=O)[C@@H](C#N)c2cccc(F)n2)C1=O ZINC001342670675 923049193 /nfs/dbraw/zinc/04/91/93/923049193.db2.gz BJVFHGSEJIKDNN-IUCAKERBSA-N 0 2 261.256 0.875 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001343616039 923394600 /nfs/dbraw/zinc/39/46/00/923394600.db2.gz AALQPYIIBZUZOU-VSQHNKFJSA-N 0 2 285.303 0.735 20 30 CCEDLN N#Cc1csc(CNC(=O)C[C@@H]2SC(=N)NC2=O)n1 ZINC001420291995 923509931 /nfs/dbraw/zinc/50/99/31/923509931.db2.gz PNFFSNPLHRUWOU-LURJTMIESA-N 0 2 295.349 0.187 20 30 CCEDLN Cn1c(Cl)cnc1C(C#N)C(=O)[C@H]1CCC(=O)O1 ZINC001344863110 923714096 /nfs/dbraw/zinc/71/40/96/923714096.db2.gz FLSSQPAEJYSZSQ-RNFRBKRXSA-N 0 2 267.672 0.955 20 30 CCEDLN N#CC(C(=O)CS(=O)(=O)C1CC1)c1cccc(F)n1 ZINC001358030449 926624363 /nfs/dbraw/zinc/62/43/63/926624363.db2.gz VQZJEIHNLICFCE-SECBINFHSA-N 0 2 282.296 0.974 20 30 CCEDLN N#C[C@@H](C(=O)CS(=O)(=O)C1CC1)c1cccc(F)n1 ZINC001358030449 926624369 /nfs/dbraw/zinc/62/43/69/926624369.db2.gz VQZJEIHNLICFCE-SECBINFHSA-N 0 2 282.296 0.974 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cc(Br)no2)c1=O ZINC001413928180 926925403 /nfs/dbraw/zinc/92/54/03/926925403.db2.gz GFLLWSQKNUDAIC-UHFFFAOYSA-N 0 2 297.068 0.207 20 30 CCEDLN Cc1nnc(NC(=O)c2[nH]c(=O)c(C#N)cc2C)n1C ZINC001362344213 927902002 /nfs/dbraw/zinc/90/20/02/927902002.db2.gz UIDRMYUTAYNLSM-UHFFFAOYSA-N 0 2 272.268 0.657 20 30 CCEDLN C=CC[N@H+](CN1C[C@@H](C(=O)[O-])CC1=O)[C@H](C)COC ZINC001588464431 958491313 /nfs/dbraw/zinc/49/13/13/958491313.db2.gz QPDMUGVMSWRILY-MNOVXSKESA-N 0 2 270.329 0.400 20 30 CCEDLN C=CC[N@@H+](CN1C[C@@H](C(=O)[O-])CC1=O)[C@H](C)COC ZINC001588464431 958491318 /nfs/dbraw/zinc/49/13/18/958491318.db2.gz QPDMUGVMSWRILY-MNOVXSKESA-N 0 2 270.329 0.400 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC001588538817 958946627 /nfs/dbraw/zinc/94/66/27/958946627.db2.gz OAHZXHGXMGVXKF-RNCFNFMXSA-N 0 2 276.296 0.319 20 30 CCEDLN C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](C)C[C@@H]1C(=O)[O-] ZINC000229301474 960073429 /nfs/dbraw/zinc/07/34/29/960073429.db2.gz BTFHBUKRWNDNEQ-NXEZZACHSA-N 0 2 283.328 0.183 20 30 CCEDLN C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H](C)C[C@@H]1C(=O)[O-] ZINC000229301474 960073439 /nfs/dbraw/zinc/07/34/39/960073439.db2.gz BTFHBUKRWNDNEQ-NXEZZACHSA-N 0 2 283.328 0.183 20 30 CCEDLN C=C(Cl)C[N@H+]1CCCN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC001573338729 962879263 /nfs/dbraw/zinc/87/92/63/962879263.db2.gz HGPREQPMSJWGEM-QWRGUYRKSA-N 0 2 286.759 0.994 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC001573338729 962879265 /nfs/dbraw/zinc/87/92/65/962879265.db2.gz HGPREQPMSJWGEM-QWRGUYRKSA-N 0 2 286.759 0.994 20 30 CCEDLN C=C(Cl)C[NH+]1CC([C@@H](C)NC(=O)CNC(=O)[O-])C1 ZINC001573339073 962885472 /nfs/dbraw/zinc/88/54/72/962885472.db2.gz NWBCYCIGALECEB-MRVPVSSYSA-N 0 2 275.736 0.443 20 30 CCEDLN C#CC[C@H]([NH2+]C1CCC(C(=O)[O-])CC1)C(=O)OC ZINC001588422184 983445159 /nfs/dbraw/zinc/44/51/59/983445159.db2.gz SOLLSTPEDYRVOE-ILDUYXDCSA-N 0 2 253.298 0.784 20 30 CCEDLN C#CC[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)[O-])C1CSC1 ZINC001588465854 983497124 /nfs/dbraw/zinc/49/71/24/983497124.db2.gz KPUAQOCATHJPOQ-LBPRGKRZSA-N 0 2 298.408 0.653 20 30 CCEDLN C#CC[N@H+](CC(=O)N[C@@H](CC(C)C)C(=O)[O-])C1CSC1 ZINC001588465854 983497126 /nfs/dbraw/zinc/49/71/26/983497126.db2.gz KPUAQOCATHJPOQ-LBPRGKRZSA-N 0 2 298.408 0.653 20 30 CCEDLN C#CC[NH+]1CCC(C(=O)OCC(=O)CCC(=O)[O-])CC1 ZINC001588475711 983509121 /nfs/dbraw/zinc/50/91/21/983509121.db2.gz GQYCSZWOAOBTNO-UHFFFAOYSA-N 0 2 281.308 0.309 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ocnc1C(=O)[O-] ZINC001588477123 983514087 /nfs/dbraw/zinc/51/40/87/983514087.db2.gz JZOJNJNVHVGTIG-VIFPVBQESA-N 0 2 277.280 0.087 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ocnc1C(=O)[O-] ZINC001588477123 983514088 /nfs/dbraw/zinc/51/40/88/983514088.db2.gz JZOJNJNVHVGTIG-VIFPVBQESA-N 0 2 277.280 0.087 20 30 CCEDLN CC[N@H+](CC(=O)[O-])Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001596224847 983615526 /nfs/dbraw/zinc/61/55/26/983615526.db2.gz FBGUWOIIOZLGEU-UHFFFAOYSA-N 0 2 275.268 0.213 20 30 CCEDLN CC[N@@H+](CC(=O)[O-])Cc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC001596224847 983615531 /nfs/dbraw/zinc/61/55/31/983615531.db2.gz FBGUWOIIOZLGEU-UHFFFAOYSA-N 0 2 275.268 0.213 20 30 CCEDLN C=CC[C@@H](Nc1cnn(CC[NH+]2CCOCC2)c1)C(=O)[O-] ZINC001588751616 984078006 /nfs/dbraw/zinc/07/80/06/984078006.db2.gz PBJIDGOJDRFNQC-CYBMUJFWSA-N 0 2 294.355 0.657 20 30 CCEDLN C[C@H](NC(=O)[C@H](C)[NH2+]Cc1cccc(F)c1C#N)C(=O)[O-] ZINC001599900525 984815700 /nfs/dbraw/zinc/81/57/00/984815700.db2.gz WCCWANBYTKPQCJ-IUCAKERBSA-N 0 2 293.298 0.765 20 30 CCEDLN C[C@H](C(=O)N(CC#N)CCC(=O)[O-])n1cc[nH+]c1 ZINC001589341646 986254029 /nfs/dbraw/zinc/25/40/29/986254029.db2.gz KCUJAOMEOVIKOP-SECBINFHSA-N 0 2 250.258 0.271 20 30 CCEDLN C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC001589388807 986498599 /nfs/dbraw/zinc/49/85/99/986498599.db2.gz RDRIAGZXUOTMSA-RNCFNFMXSA-N 0 2 283.303 0.436 20 30 CCEDLN C[C@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC001589388807 986498604 /nfs/dbraw/zinc/49/86/04/986498604.db2.gz RDRIAGZXUOTMSA-RNCFNFMXSA-N 0 2 283.303 0.436 20 30 CCEDLN CC1(C)CNC(=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001593949809 997019595 /nfs/dbraw/zinc/01/95/95/997019595.db2.gz ZDXGLKBWMPYNDW-NEPJUHHUSA-N 0 2 287.319 0.798 20 30 CCEDLN C=C(C)C[C@H](N=c1ccc(C(=O)OC)n[nH]1)C(=O)OC ZINC000601227722 362183812 /nfs/dbraw/zinc/18/38/12/362183812.db2.gz REDWAQGSBMXKRQ-JTQLQIEISA-N 0 2 279.296 0.605 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NCC(C)(C)C#N)s1 ZINC000354340463 529834409 /nfs/dbraw/zinc/83/44/09/529834409.db2.gz LOFIKROLWOETBE-UHFFFAOYSA-N 0 2 253.331 0.210 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1COCCN1C1CCCC1 ZINC000601638768 362336140 /nfs/dbraw/zinc/33/61/40/362336140.db2.gz KQEHQSNBYWORKW-LBPRGKRZSA-N 0 2 289.339 0.285 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1C[C@H]1C1CCOCC1 ZINC000601636954 362334139 /nfs/dbraw/zinc/33/41/39/362334139.db2.gz PTRBPXHNLHFVRR-WDEREUQCSA-N 0 2 260.297 0.704 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@H]1CCCN1c1nccs1 ZINC000601639831 362335578 /nfs/dbraw/zinc/33/55/78/362335578.db2.gz TUHSALSUMUVVON-SECBINFHSA-N 0 2 288.336 0.767 20 30 CCEDLN N#Cc1cc(F)cc(NC(=O)[C@H]2CCS(=O)(=O)N2)c1 ZINC000601712941 362360914 /nfs/dbraw/zinc/36/09/14/362360914.db2.gz NDYKYDYGUDFZHR-SNVBAGLBSA-N 0 2 283.284 0.328 20 30 CCEDLN C[C@H](NC(=O)CS(=O)(=O)N(C)C)c1ccc(C#N)cc1 ZINC000344743625 137210932 /nfs/dbraw/zinc/21/09/32/137210932.db2.gz GASLYAHXLQQJPH-JTQLQIEISA-N 0 2 295.364 0.627 20 30 CCEDLN CC(C)NC(=O)CCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000104843739 186028105 /nfs/dbraw/zinc/02/81/05/186028105.db2.gz OOSMBEUPLSMLSQ-UHFFFAOYSA-N 0 2 288.311 0.786 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)Nc2nncs2)c1 ZINC000336732364 355154849 /nfs/dbraw/zinc/15/48/49/355154849.db2.gz ZKCYKKZWXGIKNY-UHFFFAOYSA-N 0 2 267.295 0.606 20 30 CCEDLN COC(=O)Cc1occc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000352610690 356031071 /nfs/dbraw/zinc/03/10/71/356031071.db2.gz VSHCQOXDOBVHSL-UHFFFAOYSA-N 0 2 299.246 0.714 20 30 CCEDLN COc1cc(NS(=O)(=O)c2ccc(C#N)nc2)ncn1 ZINC000360937319 138016346 /nfs/dbraw/zinc/01/63/46/138016346.db2.gz ZQZSKCYNROWZRA-UHFFFAOYSA-N 0 2 291.292 0.553 20 30 CCEDLN C[C@@H]1[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1(F)F ZINC000359826324 356904123 /nfs/dbraw/zinc/90/41/23/356904123.db2.gz JRLRYVFGBJWDAN-CLZZGJSISA-N 0 2 251.196 0.993 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2Cc3ccccc3O2)c1C#N ZINC000377222822 357555602 /nfs/dbraw/zinc/55/56/02/357555602.db2.gz NMOBIPMMJLDLTN-LBPRGKRZSA-N 0 2 268.276 0.954 20 30 CCEDLN N#Cc1cc(O)cc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000589189046 359368185 /nfs/dbraw/zinc/36/81/85/359368185.db2.gz WJCJWYFHOCOLDT-UHFFFAOYSA-N 0 2 287.279 0.450 20 30 CCEDLN CCC(=O)N1CSC[C@@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000588714899 359332769 /nfs/dbraw/zinc/33/27/69/359332769.db2.gz QTVPOZVVRXPGOC-SECBINFHSA-N 0 2 293.352 0.262 20 30 CCEDLN CCCn1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)nn1 ZINC000588714675 359333229 /nfs/dbraw/zinc/33/32/29/359333229.db2.gz DTFHGFOQSPFFRG-UHFFFAOYSA-N 0 2 259.273 0.266 20 30 CCEDLN N#CC[C@@]1(O)CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC000592850069 359954478 /nfs/dbraw/zinc/95/44/78/359954478.db2.gz PMIYLIJXTFICPX-CYBMUJFWSA-N 0 2 291.263 0.791 20 30 CCEDLN N#Cc1sccc1N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000595630611 360601883 /nfs/dbraw/zinc/60/18/83/360601883.db2.gz GUSHFZXMBDPFGC-UHFFFAOYSA-N 0 2 290.352 0.766 20 30 CCEDLN Cc1cc(N[C@@H]2C[C@H](C(=O)[O-])C[C@@H]2O)c(C#N)c[nH+]1 ZINC000595977568 360753895 /nfs/dbraw/zinc/75/38/95/360753895.db2.gz GYYCBTOIEUGQOK-AXTRIDKLSA-N 0 2 261.281 0.320 20 30 CCEDLN Cc1nc(NC[C@]2(OCCO)CCOC2)ccc1C#N ZINC000596428798 360892052 /nfs/dbraw/zinc/89/20/52/360892052.db2.gz IACPSFDLUAZXKN-CQSZACIVSA-N 0 2 277.324 0.264 20 30 CCEDLN C[C@H](CC#N)C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000596886162 360973392 /nfs/dbraw/zinc/97/33/92/360973392.db2.gz CLTKUCFNXUDMCJ-RXMQYKEDSA-N 0 2 289.342 0.398 20 30 CCEDLN N#Cc1cscc1C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000598687584 361483967 /nfs/dbraw/zinc/48/39/67/361483967.db2.gz DYISSBFXVTYARK-UHFFFAOYSA-N 0 2 277.309 0.806 20 30 CCEDLN C=C[C@@](C)(O)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000614518675 364646632 /nfs/dbraw/zinc/64/66/32/364646632.db2.gz KELMNCDYJLQCPE-QPUJVOFHSA-N 0 2 266.301 0.153 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2C[C@H]3CC(=O)[C@@H]2C3)c1C#N ZINC000633666715 371666822 /nfs/dbraw/zinc/66/68/22/371666822.db2.gz VHDRHCZRCBREMJ-YIZRAAEISA-N 0 2 258.281 0.565 20 30 CCEDLN C=C(C)CN(C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000640326862 376320580 /nfs/dbraw/zinc/32/05/80/376320580.db2.gz ZTIPIFTZXRBSAO-UHFFFAOYSA-N 0 2 263.301 0.298 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)NCC2CCCCC2)c1=O ZINC000569575902 291689415 /nfs/dbraw/zinc/68/94/15/291689415.db2.gz WSZGBVJQKQIGDF-UHFFFAOYSA-N 0 2 290.323 0.105 20 30 CCEDLN CC(C)CN(C(=O)Cn1c(=O)[nH]cc(C#N)c1=O)C(C)C ZINC000571444251 291815553 /nfs/dbraw/zinc/81/55/53/291815553.db2.gz KKJYQORYBKXOPY-UHFFFAOYSA-N 0 2 292.339 0.301 20 30 CCEDLN CCOC(=O)CNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000340979661 389173784 /nfs/dbraw/zinc/17/37/84/389173784.db2.gz FSNNUTJONUJLQF-UHFFFAOYSA-N 0 2 295.320 0.674 20 30 CCEDLN C[C@H](CC#N)N(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000349363874 389412997 /nfs/dbraw/zinc/41/29/97/389412997.db2.gz IBMQHDNBNMBHMH-SSDOTTSWSA-N 0 2 287.279 0.810 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2cc(C)cc(C#N)c2)c1O ZINC000414379965 389613620 /nfs/dbraw/zinc/61/36/20/389613620.db2.gz NPTCWCDNZLYUBO-LLVKDONJSA-N 0 2 287.275 0.855 20 30 CCEDLN N#Cc1nnc2ccccc2c1NCCc1nc(N)no1 ZINC000444074815 389889489 /nfs/dbraw/zinc/88/94/89/389889489.db2.gz SZCNDCWMCUULND-UHFFFAOYSA-N 0 2 281.279 0.952 20 30 CCEDLN N#Cc1cnc2ccccc2c1NCCc1nc(N)no1 ZINC000433446256 389913642 /nfs/dbraw/zinc/91/36/42/389913642.db2.gz ZYCRQZNRSXCOFD-UHFFFAOYSA-N 0 2 280.291 0.979 20 30 CCEDLN N#C[C@]1(NC(=O)c2cccc3[nH]nnc32)CCOC1 ZINC000527364861 390703449 /nfs/dbraw/zinc/70/34/49/390703449.db2.gz LXPFLBXYPOYWFH-GFCCVEGCSA-N 0 2 257.253 0.370 20 30 CCEDLN COC(=O)[C@H](CF)NS(=O)(=O)CC1(C#N)CCCC1 ZINC000344982138 533268514 /nfs/dbraw/zinc/26/85/14/533268514.db2.gz GEPRZQACFILZIH-VIFPVBQESA-N 0 2 292.332 0.501 20 30 CCEDLN CCC(=O)N1CCC[C@@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000357233853 144071386 /nfs/dbraw/zinc/07/13/86/144071386.db2.gz RGLQLVGQBMWIDA-SNVBAGLBSA-N 0 2 289.339 0.599 20 30 CCEDLN CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)N1CCOCC1 ZINC000328676886 545018515 /nfs/dbraw/zinc/01/85/15/545018515.db2.gz LSDRLKTUGYTPJC-UHFFFAOYSA-N 0 2 269.305 0.078 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000356865354 266197816 /nfs/dbraw/zinc/19/78/16/266197816.db2.gz VQILYONONVITGT-ZETCQYMHSA-N 0 2 252.226 0.577 20 30 CCEDLN CC#CCNC(=O)N=c1ncn(Cc2ccccc2)[nH]1 ZINC000527206752 330236744 /nfs/dbraw/zinc/23/67/44/330236744.db2.gz XYNXTXRGUFNREC-UHFFFAOYSA-N 0 2 269.308 0.893 20 30 CCEDLN C=CCNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000119031302 330368886 /nfs/dbraw/zinc/36/88/86/330368886.db2.gz NGJBICMALCSPDE-UHFFFAOYSA-N 0 2 279.252 0.332 20 30 CCEDLN COC(=O)CN(CC#N)Cc1nc(=O)c2sccc2[nH]1 ZINC000174565114 333002421 /nfs/dbraw/zinc/00/24/21/333002421.db2.gz KXPHMJYOGBHHSO-UHFFFAOYSA-N 0 2 292.320 0.483 20 30 CCEDLN Cc1nnc(NN=Cc2cn(C(C)(C)C)nn2)[nH]c1=O ZINC000790149047 581178550 /nfs/dbraw/zinc/17/85/50/581178550.db2.gz SFENMMNJLGIVGA-UHFFFAOYSA-N 0 2 276.304 0.678 20 30 CCEDLN C#C[C@@H](CCC)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000791746735 581232355 /nfs/dbraw/zinc/23/23/55/581232355.db2.gz SLLHPOVUMYRQJT-JGVFFNPUSA-N 0 2 253.327 0.461 20 30 CCEDLN C=CCOc1cccnc1C(=O)NN1CCCNC1=O ZINC000783602942 581351746 /nfs/dbraw/zinc/35/17/46/581351746.db2.gz GOFYPMMPYFNRSO-UHFFFAOYSA-N 0 2 276.296 0.707 20 30 CCEDLN C#C[C@H](NC(=O)c1cccc2[nH]nnc21)[C@H]1CCCO1 ZINC000783717512 581357225 /nfs/dbraw/zinc/35/72/25/581357225.db2.gz KGHKKPDXUOQJKE-CMPLNLGQSA-N 0 2 270.292 0.869 20 30 CCEDLN C=CCCC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738489183 581358908 /nfs/dbraw/zinc/35/89/08/581358908.db2.gz SDNRSKPXLXBFLH-UHFFFAOYSA-N 0 2 255.318 0.364 20 30 CCEDLN N#CCNC(=O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000794676634 581383272 /nfs/dbraw/zinc/38/32/72/581383272.db2.gz OSDYIHWVALUZTP-AWNIVKPZSA-N 0 2 262.225 0.359 20 30 CCEDLN C[C@H]1COC(=O)C1=NN=c1cc(Cl)[nH]c(N)n1 ZINC000794927683 581391381 /nfs/dbraw/zinc/39/13/81/581391381.db2.gz PMCAQSAENDOUAE-BYPYZUCNSA-N 0 2 255.665 0.673 20 30 CCEDLN C[C@H]1CCCN1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000752961227 581523350 /nfs/dbraw/zinc/52/33/50/581523350.db2.gz ARCXXBFIKXAHSW-AGKQBQDBSA-N 0 2 292.339 0.707 20 30 CCEDLN O=C1CNC(=O)N1N=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000770615078 581756125 /nfs/dbraw/zinc/75/61/25/581756125.db2.gz LOKWBRRXOKTSRZ-UHFFFAOYSA-N 0 2 264.197 0.186 20 30 CCEDLN COC(=O)C[C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000759078059 581781869 /nfs/dbraw/zinc/78/18/69/581781869.db2.gz ZCFMJEHUUQJKMK-ZCFIWIBFSA-N 0 2 261.241 0.291 20 30 CCEDLN COCCCNC(=O)C(C#N)=C(O)c1ccn(C)c1 ZINC000763469679 581999733 /nfs/dbraw/zinc/99/97/33/581999733.db2.gz QKNIERUSAPZEKE-LLVKDONJSA-N 0 2 263.297 0.500 20 30 CCEDLN COc1ccc([C@@H]([NH2+]CC(=O)NCCC#N)C(=O)[O-])cc1 ZINC000737970041 582011229 /nfs/dbraw/zinc/01/12/29/582011229.db2.gz HXVZKFSCIDPNPA-CYBMUJFWSA-N 0 2 291.307 0.440 20 30 CCEDLN O=C(NC[C@@H](O)C(F)(F)F)[C@H](F)C(F)(F)F ZINC000764608937 582058422 /nfs/dbraw/zinc/05/84/22/582058422.db2.gz FGFRDJCMLHZRHQ-GBXIJSLDSA-N 0 2 257.105 0.926 20 30 CCEDLN O=C(NC[C@@H](O)C(F)(F)F)C(F)C(F)(F)F ZINC000764608937 582058426 /nfs/dbraw/zinc/05/84/26/582058426.db2.gz FGFRDJCMLHZRHQ-GBXIJSLDSA-N 0 2 257.105 0.926 20 30 CCEDLN N#Cc1cccnc1N1CC[NH+](CCNC(=O)[O-])CC1 ZINC000831157200 603452633 /nfs/dbraw/zinc/45/26/33/603452633.db2.gz RNXRQSQOUAFARI-UHFFFAOYSA-N 0 2 275.312 0.343 20 30 CCEDLN N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)CCCn1cc[nH+]c1 ZINC000831083172 604081035 /nfs/dbraw/zinc/08/10/35/604081035.db2.gz XFFZPQHMPCSLTO-NSHDSACASA-N 0 2 291.311 0.378 20 30 CCEDLN N#Cc1ccc(CN2CC[NH+](CCNC(=O)[O-])CC2)cc1 ZINC000831126672 604358108 /nfs/dbraw/zinc/35/81/08/604358108.db2.gz OSPKBXBFVSLDRS-UHFFFAOYSA-N 0 2 288.351 0.943 20 30 CCEDLN C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCNC(=O)[O-] ZINC000826086942 604370698 /nfs/dbraw/zinc/37/06/98/604370698.db2.gz FIGNBTZTAMGNBX-SNVBAGLBSA-N 0 2 290.327 0.126 20 30 CCEDLN C[C@@H]1CN(c2nccnc2C#N)CC[N@H+]1CCNC(=O)[O-] ZINC000826086942 604370700 /nfs/dbraw/zinc/37/07/00/604370700.db2.gz FIGNBTZTAMGNBX-SNVBAGLBSA-N 0 2 290.327 0.126 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@H]1[NH2+]C[C@@H](O)c1ccc(F)cc1 ZINC000833968689 605683545 /nfs/dbraw/zinc/68/35/45/605683545.db2.gz XLKNBOFBTCTTJF-RAIGVLPGSA-N 0 2 293.298 0.951 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@@H](O)c1ccccc1F ZINC000833969040 605685334 /nfs/dbraw/zinc/68/53/34/605685334.db2.gz ZQPWZPAFTBGHSZ-JIMOISOXSA-N 0 2 293.298 0.951 20 30 CCEDLN Cc1cc(C)n(N=Cc2c[nH]cn2)c(=O)c1-c1nn[nH]n1 ZINC000826265573 607885459 /nfs/dbraw/zinc/88/54/59/607885459.db2.gz FRSDUFHJRIVGGX-UHFFFAOYSA-N 0 2 284.283 0.251 20 30 CCEDLN C#CC1(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCCC1 ZINC000882535310 612949535 /nfs/dbraw/zinc/94/95/35/612949535.db2.gz SXXVBAUKPCKXID-UHFFFAOYSA-N 0 2 285.307 0.133 20 30 CCEDLN C#CCCCCNC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000823440823 612977565 /nfs/dbraw/zinc/97/75/65/612977565.db2.gz JIKJQWCWEOKWFO-UHFFFAOYSA-N 0 2 296.371 0.385 20 30 CCEDLN C#CC[C@H]1CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000862565465 613073152 /nfs/dbraw/zinc/07/31/52/613073152.db2.gz SJHBYWAZENXAKH-DTWKUNHWSA-N 0 2 265.338 0.415 20 30 CCEDLN C#C[C@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C1CCOCC1 ZINC000856111200 613133740 /nfs/dbraw/zinc/13/37/40/613133740.db2.gz OAGFHCUELRRTQH-UWVGGRQHSA-N 0 2 295.364 0.087 20 30 CCEDLN C=C(C)C[C@H](NC(C)=O)C(=O)NCCc1n[nH]c(=S)o1 ZINC000832362587 613359359 /nfs/dbraw/zinc/35/93/59/613359359.db2.gz BXWJBIBFQIIYSE-VIFPVBQESA-N 0 2 298.368 0.488 20 30 CCEDLN C=C(Cl)C[C@H](NC(=O)Cc1c[nH+]cn1C)C(=O)[O-] ZINC000910270656 613390726 /nfs/dbraw/zinc/39/07/26/613390726.db2.gz JOJAEKSSTDHGFJ-VIFPVBQESA-N 0 2 271.704 0.675 20 30 CCEDLN C=C[C@@H](C)O[N-]C(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000846542665 613443475 /nfs/dbraw/zinc/44/34/75/613443475.db2.gz FWKIOURYOIUYTE-SNVBAGLBSA-N 0 2 257.334 0.065 20 30 CCEDLN C=C[C@@H](C)O[N-]C(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000846542665 613443476 /nfs/dbraw/zinc/44/34/76/613443476.db2.gz FWKIOURYOIUYTE-SNVBAGLBSA-N 0 2 257.334 0.065 20 30 CCEDLN C=CCCC(=O)Cn1nc(C)c(C)c(-c2nn[nH]n2)c1=O ZINC000823888371 613462093 /nfs/dbraw/zinc/46/20/93/613462093.db2.gz KMOXWVYYUSTFOK-UHFFFAOYSA-N 0 2 288.311 0.576 20 30 CCEDLN C=CCCC[C@H](NC(=O)Cn1cc[nH+]c1)C(=O)[O-] ZINC000910914360 613473229 /nfs/dbraw/zinc/47/32/29/613473229.db2.gz GLFRTKOAJWTCOW-JTQLQIEISA-N 0 2 251.286 0.809 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000864135470 613643135 /nfs/dbraw/zinc/64/31/35/613643135.db2.gz NCPREEGLSOWWSI-SECBINFHSA-N 0 2 251.286 0.688 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000864135470 613643140 /nfs/dbraw/zinc/64/31/40/613643140.db2.gz NCPREEGLSOWWSI-SECBINFHSA-N 0 2 251.286 0.688 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850760203 613852935 /nfs/dbraw/zinc/85/29/35/613852935.db2.gz XAGSWHDHPGSLFH-VIFPVBQESA-N 0 2 258.281 0.454 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[N@@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000823678843 614181024 /nfs/dbraw/zinc/18/10/24/614181024.db2.gz WFGPWWRGCPJSMF-COPLHBTASA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[N@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000823678843 614181026 /nfs/dbraw/zinc/18/10/26/614181026.db2.gz WFGPWWRGCPJSMF-COPLHBTASA-N 0 2 296.371 0.771 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000818193589 615064423 /nfs/dbraw/zinc/06/44/23/615064423.db2.gz BOGBDFPIPWHDJG-ZJUUUORDSA-N 0 2 255.318 0.399 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000818193589 615064424 /nfs/dbraw/zinc/06/44/24/615064424.db2.gz BOGBDFPIPWHDJG-ZJUUUORDSA-N 0 2 255.318 0.399 20 30 CCEDLN CCOCCO[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122759523 615293131 /nfs/dbraw/zinc/29/31/31/615293131.db2.gz BSJYGODIJMMVHR-WDEREUQCSA-N 0 2 293.323 0.753 20 30 CCEDLN CCONC(=O)CN[C@H](C(=O)OC)c1ccc(C#N)cc1 ZINC000844630748 615376342 /nfs/dbraw/zinc/37/63/42/615376342.db2.gz ADZYRJBRJFMJDG-ZDUSSCGKSA-N 0 2 291.307 0.430 20 30 CCEDLN CN(CC(C)(C)C#N)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000817617877 616050921 /nfs/dbraw/zinc/05/09/21/616050921.db2.gz IYSUDRUBSIAZNI-UHFFFAOYSA-N 0 2 288.311 0.079 20 30 CCEDLN COC(=O)C[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122498701 616631264 /nfs/dbraw/zinc/63/12/64/616631264.db2.gz TWKUWLPIEPTKAK-BDAKNGLRSA-N 0 2 277.280 0.511 20 30 CCEDLN CNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1O ZINC000916265179 616931744 /nfs/dbraw/zinc/93/17/44/616931744.db2.gz LHTHURNBOXNCKJ-UHFFFAOYSA-N 0 2 254.271 0.728 20 30 CCEDLN Cc1[nH+]c[nH]c1CC(=O)NCC#C[C@@H]1CCCCO1 ZINC000891124006 624732146 /nfs/dbraw/zinc/73/21/46/624732146.db2.gz ZWYALXHLLPHJBW-LBPRGKRZSA-N 0 2 261.325 0.949 20 30 CCEDLN C#CC[NH+]1CCC[C@H]1C(=O)N1CCC[C@@H]([N@H+](C)CCF)C1 ZINC001027446592 625887279 /nfs/dbraw/zinc/88/72/79/625887279.db2.gz OTKQVEKSLXGOFI-CABCVRRESA-N 0 2 295.402 0.976 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC[C@H](CNC(=O)c2[nH]ncc2F)C1 ZINC000983211998 631674384 /nfs/dbraw/zinc/67/43/84/631674384.db2.gz MDTVREPWPKCYFM-RKDXNWHRSA-N 0 2 293.302 0.287 20 30 CCEDLN C[C@H]1C(=O)N(NC(=O)c2cscc2C#N)C(=O)N1C ZINC000912819446 636677423 /nfs/dbraw/zinc/67/74/23/636677423.db2.gz RXXQGBZMHHAVHT-LURJTMIESA-N 0 2 278.293 0.547 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC001011239591 650287950 /nfs/dbraw/zinc/28/79/50/650287950.db2.gz PTTCLTHSAZFENF-JGVFFNPUSA-N 0 2 295.236 0.717 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001011239591 650287951 /nfs/dbraw/zinc/28/79/51/650287951.db2.gz PTTCLTHSAZFENF-JGVFFNPUSA-N 0 2 295.236 0.717 20 30 CCEDLN O=C1NC(=O)C(=NNc2ccc(F)c(F)c2F)C(=O)N1 ZINC000916626352 637912180 /nfs/dbraw/zinc/91/21/80/637912180.db2.gz LCQJORMBTHJXPY-UHFFFAOYSA-N 0 2 286.169 0.238 20 30 CCEDLN N#CC1CCC(CNC(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000799734909 640594622 /nfs/dbraw/zinc/59/46/22/640594622.db2.gz FROHMCOWLCOBIU-UDNWOFFPSA-N 0 2 294.380 0.989 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@H]1C(=O)N[C@H]1CCN(O)C1=O ZINC000820120472 641459098 /nfs/dbraw/zinc/45/90/98/641459098.db2.gz OSQOIRMJSSAHAN-GGVZMXCHSA-N 0 2 278.312 0.182 20 30 CCEDLN N#CCCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000827483502 642009849 /nfs/dbraw/zinc/00/98/49/642009849.db2.gz NCEXBFVSHTXXAC-MRVPVSSYSA-N 0 2 267.226 0.945 20 30 CCEDLN N#CCCN1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000827483502 642009851 /nfs/dbraw/zinc/00/98/51/642009851.db2.gz NCEXBFVSHTXXAC-MRVPVSSYSA-N 0 2 267.226 0.945 20 30 CCEDLN N#C[C@]1(c2ccccn2)CCCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC000852333048 643954878 /nfs/dbraw/zinc/95/48/78/643954878.db2.gz YCXFFWMUJZSRHP-CQSZACIVSA-N 0 2 284.323 0.963 20 30 CCEDLN C=C(Cl)C[N@@H+](C)CCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC001573338610 962877571 /nfs/dbraw/zinc/87/75/71/962877571.db2.gz FDQMNRNJHNAXEV-IUCAKERBSA-N 0 2 260.721 0.508 20 30 CCEDLN C=CCCC(=O)N(C)C[C@@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001231170241 805743002 /nfs/dbraw/zinc/74/30/02/805743002.db2.gz NZBZZRNLGIMPND-JTQLQIEISA-N 0 2 279.344 0.509 20 30 CCEDLN COC(=O)CN1CC[NH+](Cc2ccc(C#N)cc2O)CC1 ZINC001233386368 806053619 /nfs/dbraw/zinc/05/36/19/806053619.db2.gz QXXNCRPZMFEIQP-UHFFFAOYSA-N 0 2 289.335 0.554 20 30 CCEDLN COC(=O)CN1CC[NH+](Cc2ccc(C#N)cc2[O-])CC1 ZINC001233386368 806053629 /nfs/dbraw/zinc/05/36/29/806053629.db2.gz QXXNCRPZMFEIQP-UHFFFAOYSA-N 0 2 289.335 0.554 20 30 CCEDLN C[C@@H]1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)[C@@H](C)[C@H]1C ZINC001120857063 798950478 /nfs/dbraw/zinc/95/04/78/798950478.db2.gz PIVHUNWZDAFFIS-VGMNWLOBSA-N 0 2 262.313 0.426 20 30 CCEDLN C=C[C@@H]1CCCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120927054 798963834 /nfs/dbraw/zinc/96/38/34/798963834.db2.gz LFEOUEGARNSQFO-SECBINFHSA-N 0 2 260.297 0.490 20 30 CCEDLN C=CCS(=O)(=O)Nc1ncsc1C(=O)OC ZINC001259922557 808804737 /nfs/dbraw/zinc/80/47/37/808804737.db2.gz BLDFIOCQWPOYMG-UHFFFAOYSA-N 0 2 262.312 0.857 20 30 CCEDLN COC(=O)[C@H](CCO)Oc1[nH]c(=O)cc(C)c1C#N ZINC001218216790 803937307 /nfs/dbraw/zinc/93/73/07/803937307.db2.gz NFSYOVVFXQRPLY-VIFPVBQESA-N 0 2 266.253 0.270 20 30 CCEDLN N#Cc1c[n-]n2c1nc(C[N@@H+]1CCc3c[nH]nc3C1)cc2=O ZINC001168350078 815106048 /nfs/dbraw/zinc/10/60/48/815106048.db2.gz FPBHAGAKMOZDIY-UHFFFAOYSA-N 0 2 295.306 0.588 20 30 CCEDLN N#Cc1c[n-]n2c1nc(C[N@H+]1CCc3c[nH]nc3C1)cc2=O ZINC001168350078 815106051 /nfs/dbraw/zinc/10/60/51/815106051.db2.gz FPBHAGAKMOZDIY-UHFFFAOYSA-N 0 2 295.306 0.588 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1sccc1C ZINC001260071849 808839134 /nfs/dbraw/zinc/83/91/34/808839134.db2.gz SXNJAEUGXGQZRD-MRVPVSSYSA-N 0 2 288.350 0.790 20 30 CCEDLN C[C@@H]1C[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)CS1 ZINC001120857105 816243585 /nfs/dbraw/zinc/24/35/85/816243585.db2.gz QSHCTOLDAYIYHK-RNFRBKRXSA-N 0 2 266.326 0.251 20 30 CCEDLN CC#CC[N@H+]1CC[C@@H]1CN(C)C(=O)c1ccc2n[nH]nc2n1 ZINC001085630637 821861182 /nfs/dbraw/zinc/86/11/82/821861182.db2.gz AAKVBTCAOBZTFP-LLVKDONJSA-N 0 2 298.350 0.523 20 30 CCEDLN CC#CC[N@H+]1CCO[C@](C)(CNC(=O)C[NH+](CC)CC)C1 ZINC001108287073 822301536 /nfs/dbraw/zinc/30/15/36/822301536.db2.gz KEBKLAAEUKPBBO-MRXNPFEDSA-N 0 2 295.427 0.559 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2ccc(Cl)nc2)CCC1=O ZINC001185669321 844450443 /nfs/dbraw/zinc/45/04/43/844450443.db2.gz KVGVGHOUXFJGFL-QMMMGPOBSA-N 0 2 299.739 0.838 20 30 CCEDLN Cc1ncc(CO)c(C(=O)Nc2[nH]cnc2C#N)c1O ZINC001147834111 840694933 /nfs/dbraw/zinc/69/49/33/840694933.db2.gz NLDUCMDDSZYOBC-UHFFFAOYSA-N 0 2 273.252 0.435 20 30 CCEDLN Cc1ncc(CO)c(C(=O)Nc2nc[nH]c2C#N)c1O ZINC001147834111 840694935 /nfs/dbraw/zinc/69/49/35/840694935.db2.gz NLDUCMDDSZYOBC-UHFFFAOYSA-N 0 2 273.252 0.435 20 30 CCEDLN COC(=O)c1cc(NS(=O)(=O)CC#N)cnc1OC ZINC001192951745 845934686 /nfs/dbraw/zinc/93/46/86/845934686.db2.gz PTWKVLOWPSDRMV-UHFFFAOYSA-N 0 2 285.281 0.142 20 30 CCEDLN N#CCS(=O)(=O)Nc1cccnc1-n1cccn1 ZINC001192928957 845938676 /nfs/dbraw/zinc/93/86/76/845938676.db2.gz LXYVGEDKIARSFN-UHFFFAOYSA-N 0 2 263.282 0.533 20 30 CCEDLN CCOc1ncc(NS(=O)(=O)CC#N)cc1F ZINC001192938173 845942049 /nfs/dbraw/zinc/94/20/49/845942049.db2.gz AMNFMPVOFNWCOD-UHFFFAOYSA-N 0 2 259.262 0.885 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cc(=O)[nH]c(Cl)n1 ZINC001193105976 845979893 /nfs/dbraw/zinc/97/98/93/845979893.db2.gz ACRLMUOLYJMWCA-SCSAIBSYSA-N 0 2 262.678 0.489 20 30 CCEDLN CCc1cc2ncc(NS(=O)(=O)[C@@H](C)C#N)cn2n1 ZINC001193112222 845980850 /nfs/dbraw/zinc/98/08/50/845980850.db2.gz PCVAGDMYZHGQRX-QMMMGPOBSA-N 0 2 279.325 0.945 20 30 CCEDLN COc1ccc(C#N)c(S(=O)(=O)Nc2nnco2)c1 ZINC001193635651 846131649 /nfs/dbraw/zinc/13/16/49/846131649.db2.gz CESZYZWMSAKIBJ-UHFFFAOYSA-N 0 2 280.265 0.751 20 30 CCEDLN C=CCCC(=O)N1CCCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001195191560 846474253 /nfs/dbraw/zinc/47/42/53/846474253.db2.gz KWWFHLJKDOLNNQ-UHFFFAOYSA-N 0 2 279.344 0.511 20 30 CCEDLN C=CCOCC[N@H+]1CCCN(C(=O)Cc2c[nH+]c[nH]2)CC1 ZINC001197269852 846889111 /nfs/dbraw/zinc/88/91/11/846889111.db2.gz SRDXKRPMLSQMPY-UHFFFAOYSA-N 0 2 292.383 0.689 20 30 CCEDLN CC#CC[NH2+]C[C@H]1CN(C(=O)Cc2c[nH+]c[nH]2)CCCO1 ZINC001201494544 847786593 /nfs/dbraw/zinc/78/65/93/847786593.db2.gz VIDHEAGOJPCCQW-AWEZNQCLSA-N 0 2 290.367 0.183 20 30 CCEDLN CC#CC[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1ncn[nH]1)C2 ZINC001096202078 851800379 /nfs/dbraw/zinc/80/03/79/851800379.db2.gz SHXXEBNKBLJYBD-VWYCJHECSA-N 0 2 259.313 0.163 20 30 CCEDLN CC#CC[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1ncn[nH]1)C2 ZINC001096202078 851800374 /nfs/dbraw/zinc/80/03/74/851800374.db2.gz SHXXEBNKBLJYBD-VWYCJHECSA-N 0 2 259.313 0.163 20 30 CCEDLN C=C(C)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@@H]1C[NH+](C)CCO1)C2 ZINC001096912369 852463791 /nfs/dbraw/zinc/46/37/91/852463791.db2.gz IGHNNCABWUDIDM-KBXIAJHMSA-N 0 2 293.411 0.615 20 30 CCEDLN N#CCN1CCC2(CN(C(=O)C(F)C(F)(F)F)C2)C1 ZINC001072757782 854457280 /nfs/dbraw/zinc/45/72/80/854457280.db2.gz WKRCFGVOTPMQDJ-QMMMGPOBSA-N 0 2 279.237 0.945 20 30 CCEDLN N#CCN1CCC2(CN(C(=O)[C@H](F)C(F)(F)F)C2)C1 ZINC001072757782 854457284 /nfs/dbraw/zinc/45/72/84/854457284.db2.gz WKRCFGVOTPMQDJ-QMMMGPOBSA-N 0 2 279.237 0.945 20 30 CCEDLN C[C@@]1(NC(=O)C(F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616152 912943121 /nfs/dbraw/zinc/94/31/21/912943121.db2.gz SPWLTUXRLSXDKN-IONNQARKSA-N 0 2 267.226 0.991 20 30 CCEDLN C[C@@]1(NC(=O)[C@H](F)C(F)(F)F)CCN(CC#N)C1 ZINC001324616152 912943127 /nfs/dbraw/zinc/94/31/27/912943127.db2.gz SPWLTUXRLSXDKN-IONNQARKSA-N 0 2 267.226 0.991 20 30 CCEDLN N#Cc1c(F)cccc1C(=O)NCC1=NC(=O)CC(=O)N1 ZINC001412374669 901668404 /nfs/dbraw/zinc/66/84/04/901668404.db2.gz IEVBGKZAGKAVPO-UHFFFAOYSA-N 0 2 288.238 0.829 20 30 CCEDLN Cc1cc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)ccn1 ZINC001412895236 902340888 /nfs/dbraw/zinc/34/08/88/902340888.db2.gz LSBICWCVTOIIJB-UHFFFAOYSA-N 0 2 271.280 0.261 20 30 CCEDLN Cc1ccccc1OCCn1c(=O)[nH]cc(C#N)c1=O ZINC001412919647 902360073 /nfs/dbraw/zinc/36/00/73/902360073.db2.gz DMQIHCASVNEZBG-UHFFFAOYSA-N 0 2 271.276 0.796 20 30 CCEDLN C#CC[N@H+]1CCCC[C@H]1CNC(=O)Cc1n[nH]c(C)n1 ZINC001491206797 903445777 /nfs/dbraw/zinc/44/57/77/903445777.db2.gz SKECKCNJTXXNOF-LBPRGKRZSA-N 0 2 275.356 0.260 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCOCC2CC2)c(C#N)c1=O ZINC001336958606 921127227 /nfs/dbraw/zinc/12/72/27/921127227.db2.gz NCZDVHFZKINKOP-UHFFFAOYSA-N 0 2 278.312 0.174 20 30 CCEDLN C=CC[C@H](C)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001293502822 906480692 /nfs/dbraw/zinc/48/06/92/906480692.db2.gz NONYEMPSHNOCFG-VIFPVBQESA-N 0 2 288.307 0.961 20 30 CCEDLN C[C@@H]1CCCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001337828530 921296639 /nfs/dbraw/zinc/29/66/39/921296639.db2.gz BEVUJCXPJDYJJH-SECBINFHSA-N 0 2 262.313 0.572 20 30 CCEDLN CN(c1[nH]c(=O)n(C)c(=O)c1C#N)C1CC(C)(C)C1 ZINC001338007273 921336970 /nfs/dbraw/zinc/33/69/70/921336970.db2.gz DSPAFRVMAYAXRH-UHFFFAOYSA-N 0 2 262.313 0.570 20 30 CCEDLN C#CCC[N@@H+](C)[C@@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001491922863 907640949 /nfs/dbraw/zinc/64/09/49/907640949.db2.gz LRNVIFYKVXMRKQ-GFCCVEGCSA-N 0 2 290.367 0.983 20 30 CCEDLN C#CCC[N@H+](C)[C@@H]1CCCN(C(=O)c2[nH]nc(C)c2[O-])C1 ZINC001491922863 907640963 /nfs/dbraw/zinc/64/09/63/907640963.db2.gz LRNVIFYKVXMRKQ-GFCCVEGCSA-N 0 2 290.367 0.983 20 30 CCEDLN C#CCN(Cc1ccccc1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001307115363 908283126 /nfs/dbraw/zinc/28/31/26/908283126.db2.gz KFBFGPFFOSRDLJ-UHFFFAOYSA-N 0 2 294.314 0.585 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H]1COCC[N@@H+]1C1CCCC1)C(=O)[O-] ZINC001329213966 915748320 /nfs/dbraw/zinc/74/83/20/915748320.db2.gz CGMLSXRWYPUADW-CHWSQXEVSA-N 0 2 296.367 0.775 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H]1COCC[N@H+]1C1CCCC1)C(=O)[O-] ZINC001329213966 915748334 /nfs/dbraw/zinc/74/83/34/915748334.db2.gz CGMLSXRWYPUADW-CHWSQXEVSA-N 0 2 296.367 0.775 20 30 CCEDLN C=CC[C@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC001334187989 919411068 /nfs/dbraw/zinc/41/10/68/919411068.db2.gz ONWFBSLNDBAHKU-JTQLQIEISA-N 0 2 251.286 0.498 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC[C@H]2C2CC2)c(C#N)c1=O ZINC001336506387 920807017 /nfs/dbraw/zinc/80/70/17/920807017.db2.gz PRANVSCAYZLJLU-JTQLQIEISA-N 0 2 260.297 0.324 20 30 CCEDLN C[C@@H]1CSC[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336636621 920892915 /nfs/dbraw/zinc/89/29/15/920892915.db2.gz IPMOCRLNGVXSDO-SVRRBLITSA-N 0 2 266.326 0.109 20 30 CCEDLN COCCNC(=O)C(C#N)=C(O)c1c(C)ccn1C ZINC001342595367 923017665 /nfs/dbraw/zinc/01/76/65/923017665.db2.gz KFDNFHPUZOJKIS-JTQLQIEISA-N 0 2 263.297 0.419 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1cn2c(cccc2C)[nH+]1 ZINC001342608786 923023010 /nfs/dbraw/zinc/02/30/10/923023010.db2.gz YIJKYNSFPWLCCY-VIFPVBQESA-N 0 2 256.265 0.711 20 30 CCEDLN N#CC(C(=O)CS(=O)(=O)C1CC1)c1ccccn1 ZINC001342709524 923063333 /nfs/dbraw/zinc/06/33/33/923063333.db2.gz ZOOJPPJOCRIXTL-JTQLQIEISA-N 0 2 264.306 0.835 20 30 CCEDLN N#C[C@H](C(=O)CS(=O)(=O)C1CC1)c1ccccn1 ZINC001342709524 923063355 /nfs/dbraw/zinc/06/33/55/923063355.db2.gz ZOOJPPJOCRIXTL-JTQLQIEISA-N 0 2 264.306 0.835 20 30 CCEDLN CC1=C(C)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001348137053 924602052 /nfs/dbraw/zinc/60/20/52/924602052.db2.gz FODSAMYZJBHABP-UHFFFAOYSA-N 0 2 260.297 0.492 20 30 CCEDLN C=CC[C@@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC001350768388 925274476 /nfs/dbraw/zinc/27/44/76/925274476.db2.gz LSBNMNVXWWUQNS-GXSJLCMTSA-N 0 2 263.297 0.591 20 30 CCEDLN CC(C)C[C@@H](CCO)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001472706235 926128832 /nfs/dbraw/zinc/12/88/32/926128832.db2.gz OMISAEMAIMOZEU-SNVBAGLBSA-N 0 2 294.355 0.402 20 30 CCEDLN C=CC(C)(C)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC001355060073 926204208 /nfs/dbraw/zinc/20/42/08/926204208.db2.gz JKEBXDLPJOVHSK-UHFFFAOYSA-N 0 2 261.285 0.152 20 30 CCEDLN Cn1ccnc1[C@H](C#N)C(=O)c1cn(C2CC2)nn1 ZINC001356567592 926401376 /nfs/dbraw/zinc/40/13/76/926401376.db2.gz QMUVYAADLCUKAD-SECBINFHSA-N 0 2 256.269 0.837 20 30 CCEDLN C[C@@H](NC(=O)[C@H](C)n1cnc(C#N)n1)c1nn(C)cc1O ZINC001363664277 929466460 /nfs/dbraw/zinc/46/64/60/929466460.db2.gz JWUQMSUSFSJLAM-SFYZADRCSA-N 0 2 289.299 0.027 20 30 CCEDLN C[C@@H](Cc1cccnc1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001363751791 929545526 /nfs/dbraw/zinc/54/55/26/929545526.db2.gz WDDWNTIGIUCLFZ-VIFPVBQESA-N 0 2 285.307 0.383 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(CNC(=O)C(F)C(F)(F)F)C1 ZINC001374845485 930686753 /nfs/dbraw/zinc/68/67/53/930686753.db2.gz GRPYSNPFXIZOGL-HTRCEHHLSA-N 0 2 295.236 0.621 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(CNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001374845485 930686759 /nfs/dbraw/zinc/68/67/59/930686759.db2.gz GRPYSNPFXIZOGL-HTRCEHHLSA-N 0 2 295.236 0.621 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001589720606 950418774 /nfs/dbraw/zinc/41/87/74/950418774.db2.gz SMPQOJDGBFBZJG-QWRGUYRKSA-N 0 2 281.356 0.932 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001589720606 950418783 /nfs/dbraw/zinc/41/87/83/950418783.db2.gz SMPQOJDGBFBZJG-QWRGUYRKSA-N 0 2 281.356 0.932 20 30 CCEDLN N#CCC(=O)N1CC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC001594605597 956168955 /nfs/dbraw/zinc/16/89/55/956168955.db2.gz HGSQXQHYXCKBAH-UHFFFAOYSA-N 0 2 287.319 0.943 20 30 CCEDLN Cc1ccn(C[NH+]2CCC(C(=O)[O-])CC2)c(=O)c1C#N ZINC001594421612 959080191 /nfs/dbraw/zinc/08/01/91/959080191.db2.gz PBJXPFHTHVPMLS-UHFFFAOYSA-N 0 2 275.308 0.783 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC001573332107 962824035 /nfs/dbraw/zinc/82/40/35/962824035.db2.gz DLNMZHTUKVETEV-SNVBAGLBSA-N 0 2 263.297 0.735 20 30 CCEDLN C=C(Cl)C[N@H+](C)CCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC001573338610 962877565 /nfs/dbraw/zinc/87/75/65/962877565.db2.gz FDQMNRNJHNAXEV-IUCAKERBSA-N 0 2 260.721 0.508 20 30 CCEDLN C#C[C@H]([NH2+]Cc1cnc(C(=O)[O-])cn1)[C@@H]1CCCO1 ZINC001588377085 983355144 /nfs/dbraw/zinc/35/51/44/983355144.db2.gz IXEZTAHJISCWPM-JQWIXIFHSA-N 0 2 261.281 0.445 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@H](Cn2cc[nH+]c2)C(=O)[O-])cn1 ZINC001588510872 983557795 /nfs/dbraw/zinc/55/77/95/983557795.db2.gz NEEPBBVDFDMSEE-GFCCVEGCSA-N 0 2 284.275 0.143 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@H](CC)C[NH+]1CCOCC1 ZINC001588622158 983722159 /nfs/dbraw/zinc/72/21/59/983722159.db2.gz QHPXIZFAIFXOCC-GFCCVEGCSA-N 0 2 284.356 0.634 20 30 CCEDLN C=C[C@@H](OC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1)C(=O)[O-] ZINC001588712228 983942817 /nfs/dbraw/zinc/94/28/17/983942817.db2.gz USFUZYVNSQZMNU-UTUOFQBUSA-N 0 2 299.323 0.049 20 30 CCEDLN C=CC[C@H](C(=O)OC)[NH+]1CCC(C#N)(C(=O)[O-])CC1 ZINC001588732287 984016955 /nfs/dbraw/zinc/01/69/55/984016955.db2.gz YQGHWYKVABHZQC-SNVBAGLBSA-N 0 2 266.297 0.794 20 30 CCEDLN C[N@H+](C[C@H](O)CC#N)[C@H](COC1CCC1)C(=O)[O-] ZINC001598503137 992462396 /nfs/dbraw/zinc/46/23/96/992462396.db2.gz GHYZGHLCCDDMIO-MWLCHTKSSA-N 0 2 256.302 0.215 20 30 CCEDLN C[N@@H+](C[C@H](O)CC#N)[C@H](COC1CCC1)C(=O)[O-] ZINC001598503137 992462398 /nfs/dbraw/zinc/46/23/98/992462398.db2.gz GHYZGHLCCDDMIO-MWLCHTKSSA-N 0 2 256.302 0.215 20 30 CCEDLN C[C@H]([NH2+][C@@H]1CCCN(O)C1=O)c1ncc(C(=O)[O-])s1 ZINC001593225107 994344767 /nfs/dbraw/zinc/34/47/67/994344767.db2.gz SGHXVZDNKVELMC-NKWVEPMBSA-N 0 2 285.325 0.872 20 30 CCEDLN CC1(C)CNC(=O)[C@H]1[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC001593949812 997019823 /nfs/dbraw/zinc/01/98/23/997019823.db2.gz ZDXGLKBWMPYNDW-VXGBXAGGSA-N 0 2 287.319 0.798 20 30 CCEDLN CCC/N=C1\NC(=O)[C@@H](CC(=O)NC2CC2)S1 ZINC000027577367 348100282 /nfs/dbraw/zinc/10/02/82/348100282.db2.gz YPQPMKJFAKDQOK-MRVPVSSYSA-N 0 2 255.343 0.653 20 30 CCEDLN C[C@H]1CN(C(=O)N=c2cccn[nH]2)C[C@H](C)N1CC#N ZINC000602883918 362862735 /nfs/dbraw/zinc/86/27/35/362862735.db2.gz SDHJPCYEKFBUOK-QWRGUYRKSA-N 0 2 274.328 0.349 20 30 CCEDLN C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@H](c2n[n-]c(=N)o2)C1 ZINC000602892374 362868698 /nfs/dbraw/zinc/86/86/98/362868698.db2.gz OEMSLAVBCBNPAT-IUCAKERBSA-N 0 2 266.301 0.389 20 30 CCEDLN C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@H](c2n[n-]c(=N)o2)C1 ZINC000602892374 362868704 /nfs/dbraw/zinc/86/87/04/362868704.db2.gz OEMSLAVBCBNPAT-IUCAKERBSA-N 0 2 266.301 0.389 20 30 CCEDLN C=CCSCCNC(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000603052644 362946935 /nfs/dbraw/zinc/94/69/35/362946935.db2.gz KPYMGXJGEKMOTJ-UHFFFAOYSA-N 0 2 295.368 0.299 20 30 CCEDLN Cc1c(NS(=O)(=O)c2ccc(C#N)nc2)cnn1C ZINC000176975975 351190548 /nfs/dbraw/zinc/19/05/48/351190548.db2.gz UFIKUKRMMVWYMM-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN CC[C@@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)C(=O)OC ZINC000282934593 353464968 /nfs/dbraw/zinc/46/49/68/353464968.db2.gz MCUNYPCJEYBNTR-LURJTMIESA-N 0 2 261.241 0.291 20 30 CCEDLN Cn1nccc1NS(=O)(=O)c1cncc(C#N)c1 ZINC000336792648 355165786 /nfs/dbraw/zinc/16/57/86/355165786.db2.gz SXDIKDOZRHZUJB-UHFFFAOYSA-N 0 2 263.282 0.488 20 30 CCEDLN CCn1ncc(C#N)c1NS(=O)(=O)CCOCC1CC1 ZINC000424215342 235181587 /nfs/dbraw/zinc/18/15/87/235181587.db2.gz ZWQXAVSTPWNJAY-UHFFFAOYSA-N 0 2 298.368 0.943 20 30 CCEDLN CC(C)CS(=O)(=O)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000339078300 355483979 /nfs/dbraw/zinc/48/39/79/355483979.db2.gz QEOMILDZCMCPEC-UHFFFAOYSA-N 0 2 295.324 0.162 20 30 CCEDLN Cc1cc(C#N)cc(NCCCc2n[nH]c(=O)[nH]2)n1 ZINC000342827352 355753927 /nfs/dbraw/zinc/75/39/27/355753927.db2.gz YMUUJLMHHIOOEH-UHFFFAOYSA-N 0 2 258.285 0.552 20 30 CCEDLN N#Cc1nc(NC(=O)Cc2cccnc2)[nH]c1C#N ZINC000348754203 355972333 /nfs/dbraw/zinc/97/23/33/355972333.db2.gz JZIXFOCVXQPJHH-UHFFFAOYSA-N 0 2 252.237 0.729 20 30 CCEDLN Cc1nc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)c(=O)[nH]c1C ZINC000359720772 356879253 /nfs/dbraw/zinc/87/92/53/356879253.db2.gz WYEIKMKTPZSCGX-UHFFFAOYSA-N 0 2 298.306 0.533 20 30 CCEDLN C[N@@H+]1CCN(C(=O)NCc2ccc(C#N)cc2)[C@H](C[NH3+])C1 ZINC000573094471 358937658 /nfs/dbraw/zinc/93/76/58/358937658.db2.gz CEAJDGBKNDLCGD-CQSZACIVSA-N 0 2 287.367 0.343 20 30 CCEDLN N#Cc1ccc(Cl)c(C(=O)N=c2cc(C(N)=O)[nH][nH]2)c1 ZINC000586798971 359292283 /nfs/dbraw/zinc/29/22/83/359292283.db2.gz IKFXTQSMNCCINC-UHFFFAOYSA-N 0 2 289.682 0.708 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2cc(C(N)=O)n[nH]2)cc1 ZINC000611164909 363669008 /nfs/dbraw/zinc/66/90/08/363669008.db2.gz XJLLCELECNQQFS-UHFFFAOYSA-N 0 2 291.292 0.181 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCc3ncncc3C2)[nH]c1C#N ZINC000592947153 359993058 /nfs/dbraw/zinc/99/30/58/359993058.db2.gz UNRAORKOXGAINC-MRVPVSSYSA-N 0 2 293.290 0.687 20 30 CCEDLN Cc1nc(=NC(=O)N2Cc3cccc(C#N)c3C2)[nH]n1C ZINC000593218594 360052340 /nfs/dbraw/zinc/05/23/40/360052340.db2.gz XLONGZAVSGDMLY-UHFFFAOYSA-N 0 2 282.307 0.965 20 30 CCEDLN CN=c1[nH]nc(CC(=O)NCC2(C#N)CCCC2)s1 ZINC000593774144 360149699 /nfs/dbraw/zinc/14/96/99/360149699.db2.gz VNLAOVWPVCDNSF-UHFFFAOYSA-N 0 2 279.369 0.744 20 30 CCEDLN C=CCCn1cc(C[N@H+]2CCC[C@@]2(COC)C(=O)[O-])nn1 ZINC000655925693 412702568 /nfs/dbraw/zinc/70/25/68/412702568.db2.gz AFGCEYOZASSTGI-CQSZACIVSA-N 0 2 294.355 0.920 20 30 CCEDLN C=CCCn1cc(C[N@@H+]2CCC[C@@]2(COC)C(=O)[O-])nn1 ZINC000655925693 412702571 /nfs/dbraw/zinc/70/25/71/412702571.db2.gz AFGCEYOZASSTGI-CQSZACIVSA-N 0 2 294.355 0.920 20 30 CCEDLN CO[C@H](CC(C)C)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000566219326 291378335 /nfs/dbraw/zinc/37/83/35/291378335.db2.gz HWPUJLMAZHWRDN-SNVBAGLBSA-N 0 2 251.286 0.469 20 30 CCEDLN CCn1cc(NS(=O)(=O)c2cncc(C#N)c2)cn1 ZINC000336814221 213687240 /nfs/dbraw/zinc/68/72/40/213687240.db2.gz FBVIGHHBBOQTDE-UHFFFAOYSA-N 0 2 277.309 0.970 20 30 CCEDLN CN(C(=O)Cn1c(=O)[nH]cc(C#N)c1=O)C1CCCCC1 ZINC000517741600 249228635 /nfs/dbraw/zinc/22/86/35/249228635.db2.gz UGFGDIAXGUZTGQ-UHFFFAOYSA-N 0 2 290.323 0.199 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000187364480 388878961 /nfs/dbraw/zinc/87/89/61/388878961.db2.gz YJVGNHYKWMJQME-QMMMGPOBSA-N 0 2 266.253 0.967 20 30 CCEDLN C#CC[NH+](CC#C)CC(=O)[N-]OCc1ccccc1 ZINC000093177859 389035570 /nfs/dbraw/zinc/03/55/70/389035570.db2.gz MLVZVOCNXUWSPF-UHFFFAOYSA-N 0 2 256.305 0.803 20 30 CCEDLN Cc1ccc2c(n1)[nH]cc(C(=O)NCC(=O)NCC#N)c2=O ZINC000359976883 389187421 /nfs/dbraw/zinc/18/74/21/389187421.db2.gz MUNVNKAFYDJYJN-UHFFFAOYSA-N 0 2 299.290 0.013 20 30 CCEDLN Cc1cc(C(=O)N[C@@H](C)CC#N)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000266794540 389366971 /nfs/dbraw/zinc/36/69/71/389366971.db2.gz BYXMRIBKMHEDQZ-ZETCQYMHSA-N 0 2 287.279 0.776 20 30 CCEDLN CC[C@H](C#N)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000172638393 389491425 /nfs/dbraw/zinc/49/14/25/389491425.db2.gz RKOHAXJXBSXYTR-SSDOTTSWSA-N 0 2 287.279 0.364 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cnn3ccc(C)nc23)c1C#N ZINC000431687524 389864515 /nfs/dbraw/zinc/86/45/15/389864515.db2.gz YFICNSCFZREGQF-UHFFFAOYSA-N 0 2 281.279 0.615 20 30 CCEDLN CC1CCC(O)CN1S(=O)(=O)CCCCC#N ZINC000592116958 390362827 /nfs/dbraw/zinc/36/28/27/390362827.db2.gz SSIQIWOELWMZKB-GHMZBOCLSA-N 0 2 260.359 0.855 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccnc(N(C)C)c2)c1C#N ZINC000357223774 144070821 /nfs/dbraw/zinc/07/08/21/144070821.db2.gz AKVWAJFQGSCWSW-UHFFFAOYSA-N 0 2 270.296 0.725 20 30 CCEDLN CC[C@H]1C[C@H](C(=O)N=c2[nH][nH]c(C)c2C#N)CC(=O)N1 ZINC000357235786 144071910 /nfs/dbraw/zinc/07/19/10/144071910.db2.gz WXDWMJDGLHOACN-IUCAKERBSA-N 0 2 275.312 0.255 20 30 CCEDLN C=C(C)[C@H](CC(=O)N=c1ccc(C(=O)NC)n[nH]1)OCC ZINC000650818094 397765996 /nfs/dbraw/zinc/76/59/96/397765996.db2.gz WZDQJGXUOZTTQR-NSHDSACASA-N 0 2 292.339 0.568 20 30 CCEDLN C#CCCCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000758637290 581760942 /nfs/dbraw/zinc/76/09/42/581760942.db2.gz OUOBXNJWXYKTDH-MRVPVSSYSA-N 0 2 253.327 0.463 20 30 CCEDLN N#Cc1ccc(C[C@@H](C#N)C(=O)N=c2ccc(=O)[nH][nH]2)cc1 ZINC000348510126 226468487 /nfs/dbraw/zinc/46/84/87/226468487.db2.gz LUNBLRIFVGRRRD-LBPRGKRZSA-N 0 2 293.286 0.797 20 30 CCEDLN N#CCC1(O)CN(C(=O)c2cc(F)c(F)c(O)c2F)C1 ZINC000332048280 228144748 /nfs/dbraw/zinc/14/47/48/228144748.db2.gz ZJIMZEFMYANJBJ-UHFFFAOYSA-N 0 2 286.209 0.910 20 30 CCEDLN N#C[C@H]1COCCN1CC(=O)NOCc1ccccc1 ZINC000093194007 260513077 /nfs/dbraw/zinc/51/30/77/260513077.db2.gz IJHWPJUJQMRIKJ-ZDUSSCGKSA-N 0 2 275.308 0.459 20 30 CCEDLN COC[C@@](C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000274801465 263030476 /nfs/dbraw/zinc/03/04/76/263030476.db2.gz NHJJSWJZTJHMIK-GFCCVEGCSA-N 0 2 279.252 0.959 20 30 CCEDLN C=C(C)[C@@H](CC(=O)NCc1n[nH]c(=O)[nH]1)OCC ZINC000339379563 328009149 /nfs/dbraw/zinc/00/91/49/328009149.db2.gz RAAHEEOBCWGQIL-MRVPVSSYSA-N 0 2 254.290 0.498 20 30 CCEDLN N#CC1(CS(=O)(=O)NCC(F)(F)CO)CCCC1 ZINC000341650150 328414237 /nfs/dbraw/zinc/41/42/37/328414237.db2.gz OCAQVMZZUFKJMR-UHFFFAOYSA-N 0 2 282.312 0.617 20 30 CCEDLN C#CCNC(=O)C1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000491122454 332153073 /nfs/dbraw/zinc/15/30/73/332153073.db2.gz WGROSVHOQHHNHW-VIFPVBQESA-N 0 2 294.248 0.875 20 30 CCEDLN C#CCNC(=O)C1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000491122454 332153074 /nfs/dbraw/zinc/15/30/74/332153074.db2.gz WGROSVHOQHHNHW-VIFPVBQESA-N 0 2 294.248 0.875 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000491632718 332254683 /nfs/dbraw/zinc/25/46/83/332254683.db2.gz SHZUVHSKVPUQLI-LLVKDONJSA-N 0 2 272.308 0.642 20 30 CCEDLN C#C[C@H](CCC)NC(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000491748674 332325723 /nfs/dbraw/zinc/32/57/23/332325723.db2.gz YHMCMOHTQMVWNG-SNVBAGLBSA-N 0 2 291.355 0.312 20 30 CCEDLN C#C[C@@H](CCC)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000491805540 332359166 /nfs/dbraw/zinc/35/91/66/332359166.db2.gz OIOCCYYWUHTACV-ZETCQYMHSA-N 0 2 254.315 0.521 20 30 CCEDLN C#CC(C)(C)N(C)S(=O)(=O)NCC(F)(F)F ZINC000195473130 333253884 /nfs/dbraw/zinc/25/38/84/333253884.db2.gz CJCDFAHRIRVIOF-UHFFFAOYSA-N 0 2 258.265 0.727 20 30 CCEDLN CC(C)(CC#N)CNS(=O)(=O)NCC(F)(F)F ZINC000315847287 333384089 /nfs/dbraw/zinc/38/40/89/333384089.db2.gz FMPVSAQGSFEFBO-UHFFFAOYSA-N 0 2 273.280 0.913 20 30 CCEDLN CCN(CCC#N)C(=O)CSc1n[n-]c(=[NH2+])n1C ZINC000581834264 336150061 /nfs/dbraw/zinc/15/00/61/336150061.db2.gz KGNWPCCLOVASKJ-UHFFFAOYSA-N 0 2 268.346 0.082 20 30 CCEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)cc2)nn1C ZINC000427651792 534493719 /nfs/dbraw/zinc/49/37/19/534493719.db2.gz BAPRXDQUCQDOAZ-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN CC[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)N1CCCC1=O ZINC000330064318 529265524 /nfs/dbraw/zinc/26/55/24/529265524.db2.gz QZFMHAYPOKFNBE-ZETCQYMHSA-N 0 2 267.289 0.368 20 30 CCEDLN N#Cc1cnn(C(=O)c2cc(O)cc([N+](=O)[O-])c2)c1N ZINC000780408705 581227605 /nfs/dbraw/zinc/22/76/05/581227605.db2.gz OBZRWZPWEAZYJN-UHFFFAOYSA-N 0 2 273.208 0.639 20 30 CCEDLN CC(=O)N1CSC[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000726798455 581252734 /nfs/dbraw/zinc/25/27/34/581252734.db2.gz XLOAYCZTUHJLPQ-SECBINFHSA-N 0 2 290.308 0.013 20 30 CCEDLN CC1(C)C[C@@]1(C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000794160414 581351669 /nfs/dbraw/zinc/35/16/69/581351669.db2.gz JNMGFULDSXYYIG-KGFZYKRKSA-N 0 2 266.326 0.351 20 30 CCEDLN C[C@@H]1C[C@@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)CO1 ZINC000784527911 581387201 /nfs/dbraw/zinc/38/72/01/581387201.db2.gz XKIFJMHKBJYWFS-OPRDCNLKSA-N 0 2 261.281 0.737 20 30 CCEDLN C=C[C@H]1CCCCN1C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000785856934 581423359 /nfs/dbraw/zinc/42/33/59/581423359.db2.gz NPOLFEROHTXXCS-JTQLQIEISA-N 0 2 287.323 0.638 20 30 CCEDLN C[C@H]1CCCN1C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC000752961287 581523473 /nfs/dbraw/zinc/52/34/73/581523473.db2.gz ARCXXBFIKXAHSW-ZFEMDRMUSA-N 0 2 292.339 0.707 20 30 CCEDLN Cc1cc(C)n2c(C=NNc3nnc(C)c(=O)[nH]3)cnc2n1 ZINC000755524672 581643899 /nfs/dbraw/zinc/64/38/99/581643899.db2.gz NZLFKJFSLKCKIY-UHFFFAOYSA-N 0 2 298.310 0.991 20 30 CCEDLN Cc1nnc(NN=Cc2cnc3ccc(C#N)cn23)[nH]c1=O ZINC000736426323 581766350 /nfs/dbraw/zinc/76/63/50/581766350.db2.gz ADNJVGORUWCLPO-UHFFFAOYSA-N 0 2 294.278 0.851 20 30 CCEDLN CC(C)[C@@H](C#N)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000742657084 581790371 /nfs/dbraw/zinc/79/03/71/581790371.db2.gz LKNZJBFQXPAAHM-RNFRBKRXSA-N 0 2 254.315 0.207 20 30 CCEDLN Cc1cc(O)c(C(=O)C=Cc2ccn(C)n2)c(=O)o1 ZINC000773145229 581879444 /nfs/dbraw/zinc/87/94/44/581879444.db2.gz QBFKIDHLEGKMGM-VSQXVHSFSA-N 0 2 260.249 0.648 20 30 CCEDLN CS(=O)(=O)CCNN=Cc1cc([N+](=O)[O-])ccc1O ZINC000733205648 581890768 /nfs/dbraw/zinc/89/07/68/581890768.db2.gz FMAXVUZLXTZOTI-UHFFFAOYSA-N 0 2 287.297 0.269 20 30 CCEDLN C=C(C)[C@H](CC(=O)OCc1n[nH]c(=O)[nH]1)OCC ZINC000774986472 582007268 /nfs/dbraw/zinc/00/72/68/582007268.db2.gz UHSNNPIFCRRITI-QMMMGPOBSA-N 0 2 255.274 0.925 20 30 CCEDLN N#CCN1CCN(C(=O)[C@H](F)C(F)(F)F)CC1 ZINC000764538299 582055660 /nfs/dbraw/zinc/05/56/60/582055660.db2.gz LTEWAGVWYOYMHB-ZETCQYMHSA-N 0 2 253.199 0.555 20 30 CCEDLN N#CCN1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC000764538299 582055663 /nfs/dbraw/zinc/05/56/63/582055663.db2.gz LTEWAGVWYOYMHB-ZETCQYMHSA-N 0 2 253.199 0.555 20 30 CCEDLN Cc1[nH+]c2n(c1C)CCN(C(=O)[C@@](C)(C#N)CC(=O)[O-])C2 ZINC000821182349 597648804 /nfs/dbraw/zinc/64/88/04/597648804.db2.gz TYWHMMQWHOXAPR-CQSZACIVSA-N 0 2 290.323 0.847 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@H](O)c1ccccc1F ZINC000833969039 605685224 /nfs/dbraw/zinc/68/52/24/605685224.db2.gz ZQPWZPAFTBGHSZ-ICCXJUOJSA-N 0 2 293.298 0.951 20 30 CCEDLN C#CC1(O)CN(Cc2nc(=O)c3sccc3[nH]2)C1 ZINC000934445560 612961311 /nfs/dbraw/zinc/96/13/11/612961311.db2.gz PFABTOUDYNHHLC-UHFFFAOYSA-N 0 2 261.306 0.577 20 30 CCEDLN C#CCC1(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCC1 ZINC000886791352 612968858 /nfs/dbraw/zinc/96/88/58/612968858.db2.gz GDUUQVDURWZFNJ-UHFFFAOYSA-N 0 2 285.307 0.133 20 30 CCEDLN C#CC[C@@H](CCOC)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000863789299 613019685 /nfs/dbraw/zinc/01/96/85/613019685.db2.gz ZEGPJJKLKSHFER-DTWKUNHWSA-N 0 2 283.353 0.087 20 30 CCEDLN C#CCCOC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000859170950 613048639 /nfs/dbraw/zinc/04/86/39/613048639.db2.gz GCYMJIMGDBLGFY-UHFFFAOYSA-N 0 2 264.285 0.850 20 30 CCEDLN C#CC[C@H](CO)NC(=O)c1cc(F)c(O)c(F)c1 ZINC000820055084 613057500 /nfs/dbraw/zinc/05/75/00/613057500.db2.gz UWGMCKKUHKCXJY-MRVPVSSYSA-N 0 2 255.220 0.784 20 30 CCEDLN C#CCC[C@@H](O)CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000803354678 613058575 /nfs/dbraw/zinc/05/85/75/613058575.db2.gz AMFGSQUFMFDGDG-SNVBAGLBSA-N 0 2 278.264 0.805 20 30 CCEDLN C=CC[C@H]1CCN1C(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000890558186 613422369 /nfs/dbraw/zinc/42/23/69/613422369.db2.gz OKZFOTIZTPQHNV-VIFPVBQESA-N 0 2 273.296 0.248 20 30 CCEDLN C=CCCCC(=O)N1CC[N@@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823496754 613464459 /nfs/dbraw/zinc/46/44/59/613464459.db2.gz PHAZASJBSXEYRM-LLVKDONJSA-N 0 2 269.345 0.753 20 30 CCEDLN C=CCCCC(=O)N1CC[N@H+](C)C[C@H]1CNC(=O)[O-] ZINC000823496754 613464461 /nfs/dbraw/zinc/46/44/61/613464461.db2.gz PHAZASJBSXEYRM-LLVKDONJSA-N 0 2 269.345 0.753 20 30 CCEDLN CC#CCCNC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000922039549 613521707 /nfs/dbraw/zinc/52/17/07/613521707.db2.gz PUFYGPZLMBHDGE-SNVBAGLBSA-N 0 2 277.328 0.813 20 30 CCEDLN C=CCC[C@H](NC(=O)[C@H](C)[NH+]1CCSCC1)C(=O)[O-] ZINC000909713019 613590152 /nfs/dbraw/zinc/59/01/52/613590152.db2.gz CWBGUKQIEIPBDG-QWRGUYRKSA-N 0 2 286.397 0.959 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000846118106 613642766 /nfs/dbraw/zinc/64/27/66/613642766.db2.gz LJKQPMROELFMJX-UHFFFAOYSA-N 0 2 277.324 0.861 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H](CC)[N@@H+]1CCO[C@@H](CC)C1 ZINC000909516957 613643384 /nfs/dbraw/zinc/64/33/84/613643384.db2.gz VIQIZMMJLVUIRZ-QWHCGFSZSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)[C@@H](CC)[N@H+]1CCO[C@@H](CC)C1 ZINC000909516957 613643385 /nfs/dbraw/zinc/64/33/85/613643385.db2.gz VIQIZMMJLVUIRZ-QWHCGFSZSA-N 0 2 298.383 0.975 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CC[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000833375415 613647257 /nfs/dbraw/zinc/64/72/57/613647257.db2.gz WKGHBGTZCRDOBP-CHWSQXEVSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000833375415 613647261 /nfs/dbraw/zinc/64/72/61/613647261.db2.gz WKGHBGTZCRDOBP-CHWSQXEVSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909769130 613882522 /nfs/dbraw/zinc/88/25/22/613882522.db2.gz XMPOSJFDBOGZHD-PWSUYJOCSA-N 0 2 293.323 0.218 20 30 CCEDLN C=CCO[N-]C(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000821891318 613884344 /nfs/dbraw/zinc/88/43/44/613884344.db2.gz AYCLUBFQVIHVIA-NEPJUHHUSA-N 0 2 270.329 0.100 20 30 CCEDLN CC(C)(CCC#N)CNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000813704297 614080560 /nfs/dbraw/zinc/08/05/60/614080560.db2.gz BDRSZGBNONMGAT-QMMMGPOBSA-N 0 2 282.369 0.989 20 30 CCEDLN CC1(C)CC[C@H](Cn2c(=O)[nH]cc(C#N)c2=O)OC1 ZINC000865369858 614575074 /nfs/dbraw/zinc/57/50/74/614575074.db2.gz JCXAPNGXFFYMSW-SNVBAGLBSA-N 0 2 263.297 0.613 20 30 CCEDLN CCCCCCNC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000842615479 614911773 /nfs/dbraw/zinc/91/17/73/614911773.db2.gz LYEPZGHVYGMWHM-UHFFFAOYSA-N 0 2 278.312 0.105 20 30 CCEDLN COCC(COC)NN=Cc1cc([N+](=O)[O-])ccc1O ZINC000863196902 616736742 /nfs/dbraw/zinc/73/67/42/616736742.db2.gz ZIYWSIOSQIVAMV-UHFFFAOYSA-N 0 2 283.284 0.885 20 30 CCEDLN CNC(=S)N[NH+]=Cc1cc(C(=O)[O-])ccc1N(C)C ZINC000901122475 616932033 /nfs/dbraw/zinc/93/20/33/616932033.db2.gz CSNKBSPDKCJJPR-UHFFFAOYSA-N 0 2 280.353 0.879 20 30 CCEDLN O=[N+]([O-])c1cc(C=NN[C@@H]2CCS(=O)(=O)C2)ccc1O ZINC000916239790 637893733 /nfs/dbraw/zinc/89/37/33/637893733.db2.gz LNSBBCUHSVASOU-SECBINFHSA-N 0 2 299.308 0.411 20 30 CCEDLN O=C1NC(=O)C(=NNc2ccc(F)c(F)c2)C(=O)N1 ZINC000921204789 638161445 /nfs/dbraw/zinc/16/14/45/638161445.db2.gz SLPGTAJKOBTZRS-UHFFFAOYSA-N 0 2 268.179 0.099 20 30 CCEDLN C#CC[N@H+]1CC[C@H](NC(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC001015989664 650671100 /nfs/dbraw/zinc/67/11/00/650671100.db2.gz VNIYMUTYUVAXEH-VIFPVBQESA-N 0 2 286.291 0.366 20 30 CCEDLN C#CC[N@@H+]1CC[C@H](NC(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC001015989664 650671101 /nfs/dbraw/zinc/67/11/01/650671101.db2.gz VNIYMUTYUVAXEH-VIFPVBQESA-N 0 2 286.291 0.366 20 30 CCEDLN C[N@@H+](CC(=O)N1CCOCC1)Cc1ccc(C#N)cc1O ZINC001233383610 806054229 /nfs/dbraw/zinc/05/42/29/806054229.db2.gz OGJFWXDTRAEVCV-UHFFFAOYSA-N 0 2 289.335 0.554 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC3(C2)CCCC3)c(C#N)c1=O ZINC001120835800 798945716 /nfs/dbraw/zinc/94/57/16/798945716.db2.gz GASWHVORLDDPPB-UHFFFAOYSA-N 0 2 260.297 0.326 20 30 CCEDLN O=C1C=C2C[N@@H+](CC3C(=O)N=CNC3=O)CC[C@@H]2S1 ZINC001140471235 799913978 /nfs/dbraw/zinc/91/39/78/799913978.db2.gz XSGZHWOAIOAECL-VIFPVBQESA-N 0 2 279.321 0.662 20 30 CCEDLN C=C[C@@](C)(O)CC(=O)NCCc1n[nH]c(=S)o1 ZINC001154900945 800864956 /nfs/dbraw/zinc/86/49/56/800864956.db2.gz MHICMLFNWPRYSP-SNVBAGLBSA-N 0 2 257.315 0.344 20 30 CCEDLN N#Cc1cc(F)cnc1Nc1c(O)[nH]c(=O)[nH]c1=S ZINC001160848441 802030083 /nfs/dbraw/zinc/03/00/83/802030083.db2.gz WBISSFPTSMNTFX-LURJTMIESA-N 0 2 279.256 0.040 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cccs1 ZINC001250942989 807624026 /nfs/dbraw/zinc/62/40/26/807624026.db2.gz HTQOXLGIGOVTGX-SSDOTTSWSA-N 0 2 274.323 0.482 20 30 CCEDLN N#Cc1cc(NCCNC(=O)C(F)(F)F)ncn1 ZINC001164238350 802693879 /nfs/dbraw/zinc/69/38/79/802693879.db2.gz ULTJXAZLVGWXKX-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN C#CCCCC(=O)N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001206912388 803307514 /nfs/dbraw/zinc/30/75/14/803307514.db2.gz JGXGOVLLOVVDNE-GHMZBOCLSA-N 0 2 291.355 0.250 20 30 CCEDLN C#CCCCC(=O)N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001206912388 803307518 /nfs/dbraw/zinc/30/75/18/803307518.db2.gz JGXGOVLLOVVDNE-GHMZBOCLSA-N 0 2 291.355 0.250 20 30 CCEDLN N#Cc1ccc(-c2noc(-c3c[nH]c(=O)c(=O)[nH]3)n2)nc1 ZINC001213927791 803706248 /nfs/dbraw/zinc/70/62/48/803706248.db2.gz BNTWHQDEFINTIA-UHFFFAOYSA-N 0 2 282.219 0.047 20 30 CCEDLN C=CCC[C@H](NC(=O)NCCCn1cc[nH+]c1)C(=O)[O-] ZINC000316634319 804714360 /nfs/dbraw/zinc/71/43/60/804714360.db2.gz NXZVGWIILWXCRE-NSHDSACASA-N 0 2 280.328 0.992 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@H]2CC=CCC2)c(C#N)c1=O ZINC001262680870 809392117 /nfs/dbraw/zinc/39/21/17/809392117.db2.gz SXIYBNYGNZRNCH-SECBINFHSA-N 0 2 260.297 0.713 20 30 CCEDLN C[C@@H](CNCC#N)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC001268717026 813031958 /nfs/dbraw/zinc/03/19/58/813031958.db2.gz OUCOLVWMZCXAML-ZETCQYMHSA-N 0 2 294.277 0.061 20 30 CCEDLN C#CCC[NH+]1CCO[C@@H](CNC(=O)C[N@@H+](C)C2CCC2)C1 ZINC001270658818 813877681 /nfs/dbraw/zinc/87/76/81/813877681.db2.gz SDVZHKDKUOIUHV-HNNXBMFYSA-N 0 2 293.411 0.311 20 30 CCEDLN C=C(C)C[N@@H+]1CC[C@H](N(C)C(=O)C2=NC(=O)N(C)C2)C1 ZINC001033390105 818755910 /nfs/dbraw/zinc/75/59/10/818755910.db2.gz AWHHKXLFXQCYSZ-NSHDSACASA-N 0 2 278.356 0.848 20 30 CCEDLN CC(C)[C@]1(C)C[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001186661707 844588006 /nfs/dbraw/zinc/58/80/06/844588006.db2.gz IQLKCOXDIWPFCJ-ZANVPECISA-N 0 2 262.313 0.792 20 30 CCEDLN N#C[C@@H]1CNCCN1C(=O)c1ccc(F)c(F)c1O ZINC001192796340 845910657 /nfs/dbraw/zinc/91/06/57/845910657.db2.gz CWPXMZVKNUVMAZ-SSDOTTSWSA-N 0 2 267.235 0.608 20 30 CCEDLN CCc1cnn2cc(NS(=O)(=O)CC#N)cnc12 ZINC001192951846 845934046 /nfs/dbraw/zinc/93/40/46/845934046.db2.gz RMUWJPCGIDWVPV-UHFFFAOYSA-N 0 2 265.298 0.557 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cnc2nccn2c1 ZINC001193111860 845981218 /nfs/dbraw/zinc/98/12/18/845981218.db2.gz MGLNTSMMUGBERY-ZETCQYMHSA-N 0 2 251.271 0.383 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]c2=O ZINC001193149529 846006307 /nfs/dbraw/zinc/00/63/07/846006307.db2.gz PMPZMWZWWMKRIA-LURJTMIESA-N 0 2 294.292 0.695 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ccc(F)cc1OCCO ZINC001193158858 846008781 /nfs/dbraw/zinc/00/87/81/846008781.db2.gz VPXAZFHRMRHFLF-QMMMGPOBSA-N 0 2 288.300 0.851 20 30 CCEDLN CC(C#N)S(=O)(=O)N=C(NC#N)c1ccncc1 ZINC001193169084 846011310 /nfs/dbraw/zinc/01/13/10/846011310.db2.gz SSYFCJWNRLZWNE-QMMMGPOBSA-N 0 2 263.282 0.141 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)N=C(NC#N)c1ccncc1 ZINC001193169084 846011313 /nfs/dbraw/zinc/01/13/13/846011313.db2.gz SSYFCJWNRLZWNE-QMMMGPOBSA-N 0 2 263.282 0.141 20 30 CCEDLN N#Cc1cccc(C(=O)NCCCc2c[nH][nH]c2=O)c1O ZINC001193657849 846140072 /nfs/dbraw/zinc/14/00/72/846140072.db2.gz ITYKWCWXMWBSRH-SNVBAGLBSA-N 0 2 286.291 0.506 20 30 CCEDLN C#Cc1cc(=NS(=O)(=O)c2ccccc2N)cc[nH]1 ZINC001193892840 846176904 /nfs/dbraw/zinc/17/69/04/846176904.db2.gz JUYUCDDPMGNTGB-UHFFFAOYSA-N 0 2 273.317 0.868 20 30 CCEDLN C=CCNC(=O)Nc1cc(S(=O)(=O)C(N)=O)ccc1O ZINC001202574726 848181001 /nfs/dbraw/zinc/18/10/01/848181001.db2.gz WUTLHAAOKQJDKG-UHFFFAOYSA-N 0 2 299.308 0.966 20 30 CCEDLN C#CC[N@H+]1CC[C@@H]2CCN(C(=O)CCn3cc[nH+]c3)C[C@H]21 ZINC001042173122 850586634 /nfs/dbraw/zinc/58/66/34/850586634.db2.gz LVURTAMNOWHJMJ-HUUCEWRRSA-N 0 2 286.379 0.829 20 30 CCEDLN C=CC(C)(C)CC(=O)N[C@@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001481701814 893044891 /nfs/dbraw/zinc/04/48/91/893044891.db2.gz CROQEQKXUJBQCK-SNVBAGLBSA-N 0 2 293.371 0.803 20 30 CCEDLN C=CCOCC[N@@H+](C)C[C@@H](C)NC(=O)c1n[nH]c(C)c1[O-] ZINC001483325165 895456508 /nfs/dbraw/zinc/45/65/08/895456508.db2.gz FQTXZDNZLNKLNB-SNVBAGLBSA-N 0 2 296.371 0.676 20 30 CCEDLN C=CCOCC[N@H+](C)C[C@@H](C)NC(=O)c1n[nH]c(C)c1[O-] ZINC001483325165 895456515 /nfs/dbraw/zinc/45/65/15/895456515.db2.gz FQTXZDNZLNKLNB-SNVBAGLBSA-N 0 2 296.371 0.676 20 30 CCEDLN Cc1cccc(C#N)c1S(=O)(=O)Nc1nnn(C)n1 ZINC001413426477 902942581 /nfs/dbraw/zinc/94/25/81/902942581.db2.gz HNWBVTIMKPWYQV-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN C[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C1CCCC1 ZINC001338008033 921336164 /nfs/dbraw/zinc/33/61/64/921336164.db2.gz KMGYIVSMOOHUBL-MRVPVSSYSA-N 0 2 262.313 0.936 20 30 CCEDLN Cn1c(=O)[nH]c(NC(C)(C)/C=C\Cl)c(C#N)c1=O ZINC001338100281 921370226 /nfs/dbraw/zinc/37/02/26/921370226.db2.gz YZXPDWWSFZHUEK-PLNGDYQASA-N 0 2 268.704 0.888 20 30 CCEDLN C=CC[C@@H](NC(=O)/C=C(/C)C[NH+]1CCOCC1)C(=O)[O-] ZINC001332135882 917895560 /nfs/dbraw/zinc/89/55/60/917895560.db2.gz MOBRTMUGIBQHPK-UCQJPZFISA-N 0 2 282.340 0.410 20 30 CCEDLN C[C@@H]1CSC[C@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336636619 920891224 /nfs/dbraw/zinc/89/12/24/920891224.db2.gz IPMOCRLNGVXSDO-HTRCEHHLSA-N 0 2 266.326 0.109 20 30 CCEDLN C=CC[C@H]1CCCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336694607 920933716 /nfs/dbraw/zinc/93/37/16/920933716.db2.gz ZPTRZECLTXADMG-JTQLQIEISA-N 0 2 274.324 0.738 20 30 CCEDLN COCCNC(=O)C(C#N)=C(O)c1c(C)ccn1C ZINC001342595368 923015679 /nfs/dbraw/zinc/01/56/79/923015679.db2.gz KFDNFHPUZOJKIS-SNVBAGLBSA-N 0 2 263.297 0.419 20 30 CCEDLN N#CC(C(=O)CCC(N)=O)c1ncc(F)cc1F ZINC001346764465 924305072 /nfs/dbraw/zinc/30/50/72/924305072.db2.gz PMAKKHUIZWVQGW-ZETCQYMHSA-N 0 2 253.208 0.802 20 30 CCEDLN C=CCn1cnn(C[N@H+]2CC[C@H](C(=O)[O-])C2)c1=S ZINC001602730911 971410486 /nfs/dbraw/zinc/41/04/86/971410486.db2.gz KELVGGPHATXSLN-VIFPVBQESA-N 0 2 268.342 0.964 20 30 CCEDLN C=CCn1cnn(C[N@@H+]2CC[C@H](C(=O)[O-])C2)c1=S ZINC001602730911 971410491 /nfs/dbraw/zinc/41/04/91/971410491.db2.gz KELVGGPHATXSLN-VIFPVBQESA-N 0 2 268.342 0.964 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@H](C)C[C@H](C(=O)[O-])C2)c1=S ZINC001602731206 971412353 /nfs/dbraw/zinc/41/23/53/971412353.db2.gz YCZKJOQPGGYZPK-ZJUUUORDSA-N 0 2 297.384 0.995 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@H](C)C[C@H](C(=O)[O-])C2)c1=S ZINC001602731206 971412358 /nfs/dbraw/zinc/41/23/58/971412358.db2.gz YCZKJOQPGGYZPK-ZJUUUORDSA-N 0 2 297.384 0.995 20 30 CCEDLN N#CC[C@@H]1CCC[N@@H+](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC001594606396 956182152 /nfs/dbraw/zinc/18/21/52/956182152.db2.gz SNMHBPKEYWKDQU-WDEREUQCSA-N 0 2 265.313 0.503 20 30 CCEDLN N#CC[C@@H]1CCC[N@H+](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC001594606396 956182167 /nfs/dbraw/zinc/18/21/67/956182167.db2.gz SNMHBPKEYWKDQU-WDEREUQCSA-N 0 2 265.313 0.503 20 30 CCEDLN Cc1cc(C[NH+]2CCN(C(=O)C(=O)[O-])CC2)ccc1C#N ZINC001594303193 957930323 /nfs/dbraw/zinc/93/03/23/957930323.db2.gz MWURAVPOSVEXRX-UHFFFAOYSA-N 0 2 287.319 0.596 20 30 CCEDLN C#CCNC(=O)C[N@H+]1CCc2c(cccc2C(=O)[O-])C1 ZINC000124536271 958533675 /nfs/dbraw/zinc/53/36/75/958533675.db2.gz IIRKZUOFQHAOAP-UHFFFAOYSA-N 0 2 272.304 0.492 20 30 CCEDLN C#CCNC(=O)C[N@@H+]1CCc2c(cccc2C(=O)[O-])C1 ZINC000124536271 958533688 /nfs/dbraw/zinc/53/36/88/958533688.db2.gz IIRKZUOFQHAOAP-UHFFFAOYSA-N 0 2 272.304 0.492 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N1CCn2c[nH+]cc2C1 ZINC001588538865 958945602 /nfs/dbraw/zinc/94/56/02/958945602.db2.gz OWIONZGVWVEYEM-GFCCVEGCSA-N 0 2 262.269 0.230 20 30 CCEDLN C[C@](C#N)(CC(=O)[O-])C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC001588538819 958945724 /nfs/dbraw/zinc/94/57/24/958945724.db2.gz OAHZXHGXMGVXKF-TVQRCGJNSA-N 0 2 276.296 0.319 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)OCc1cc[nH+]c(N)c1 ZINC001588543258 958977880 /nfs/dbraw/zinc/97/78/80/958977880.db2.gz JMZJGASFJSKKDF-LBPRGKRZSA-N 0 2 263.253 0.712 20 30 CCEDLN C#CC[C@@H]([NH2+]Cc1cc(C(=O)OC)co1)C(=O)[O-] ZINC001588421561 983441781 /nfs/dbraw/zinc/44/17/81/983441781.db2.gz AEELXXPWPSTQLA-SNVBAGLBSA-N 0 2 251.238 0.632 20 30 CCEDLN CC#CC[NH2+]Cc1cn(-c2ccnc(C(=O)[O-])c2)nn1 ZINC001588479101 983517995 /nfs/dbraw/zinc/51/79/95/983517995.db2.gz XLALFDKLFAHXLL-UHFFFAOYSA-N 0 2 271.280 0.473 20 30 CCEDLN C=C(C)[C@H](CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-])OCC ZINC001588533984 983585156 /nfs/dbraw/zinc/58/51/56/983585156.db2.gz CQYMZTBGSSMFND-NEPJUHHUSA-N 0 2 295.339 0.893 20 30 CCEDLN C=C(C)[C@H](CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])OCC ZINC001588533984 983585160 /nfs/dbraw/zinc/58/51/60/983585160.db2.gz CQYMZTBGSSMFND-NEPJUHHUSA-N 0 2 295.339 0.893 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)NCCc1[nH+]ccn1C ZINC001588629722 983738984 /nfs/dbraw/zinc/73/89/84/983738984.db2.gz JDKBTWKQPPPEEH-UHFFFAOYSA-N 0 2 251.286 0.500 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1 ZINC001588669826 983815283 /nfs/dbraw/zinc/81/52/83/983815283.db2.gz QQDFIOCWGCHTBA-ZDUSSCGKSA-N 0 2 289.335 0.547 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588808532 984262283 /nfs/dbraw/zinc/26/22/83/984262283.db2.gz HHGGWCDULSTJQX-MWLCHTKSSA-N 0 2 281.312 0.503 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588808532 984262286 /nfs/dbraw/zinc/26/22/86/984262286.db2.gz HHGGWCDULSTJQX-MWLCHTKSSA-N 0 2 281.312 0.503 20 30 CCEDLN C=CCOC[C@@H](NC(=O)Cc1[nH]c[nH+]c1C)C(=O)[O-] ZINC001588856717 984401430 /nfs/dbraw/zinc/40/14/30/984401430.db2.gz PDYNTGCUOCOAGU-SNVBAGLBSA-N 0 2 267.285 0.033 20 30 CCEDLN CC#CC[NH2+]Cc1cn(Cc2ncccc2C(=O)[O-])nn1 ZINC001588931812 984603999 /nfs/dbraw/zinc/60/39/99/984603999.db2.gz CBYRHLXSKXHUCT-UHFFFAOYSA-N 0 2 285.307 0.533 20 30 CCEDLN C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC001589388806 986498264 /nfs/dbraw/zinc/49/82/64/986498264.db2.gz RDRIAGZXUOTMSA-NOZJJQNGSA-N 0 2 283.303 0.436 20 30 CCEDLN C[C@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC001589388806 986498267 /nfs/dbraw/zinc/49/82/67/986498267.db2.gz RDRIAGZXUOTMSA-NOZJJQNGSA-N 0 2 283.303 0.436 20 30 CCEDLN C[C@@H]([NH2+][C@@H]1CCCN(O)C1=O)c1ncc(C(=O)[O-])s1 ZINC001593225108 994344213 /nfs/dbraw/zinc/34/42/13/994344213.db2.gz SGHXVZDNKVELMC-RNFRBKRXSA-N 0 2 285.325 0.872 20 30 CCEDLN COCC#CC[NH2+][C@H](C(=O)[O-])c1ccc(OC)c(O)c1 ZINC001599139021 998094730 /nfs/dbraw/zinc/09/47/30/998094730.db2.gz REOXFIYBQKXFIJ-ZDUSSCGKSA-N 0 2 279.292 0.766 20 30 CCEDLN CC[C@H](C(=O)NCc1n[nH]c(=O)[nH]1)N1CCCC1=O ZINC000330064316 529578430 /nfs/dbraw/zinc/57/84/30/529578430.db2.gz QZFMHAYPOKFNBE-SSDOTTSWSA-N 0 2 267.289 0.368 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CCc2nccn2C1 ZINC000601637841 362336004 /nfs/dbraw/zinc/33/60/04/362336004.db2.gz YAVKJZKKWLOZPR-MRVPVSSYSA-N 0 2 256.269 0.101 20 30 CCEDLN CC(C)Cn1cc(C(=O)N=c2[nH][nH]cc2C#N)cn1 ZINC000601637853 362336377 /nfs/dbraw/zinc/33/63/77/362336377.db2.gz BMFNMKIVHQXWQB-UHFFFAOYSA-N 0 2 258.285 0.808 20 30 CCEDLN COC(=O)CCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000130945965 350254904 /nfs/dbraw/zinc/25/49/04/350254904.db2.gz COWPFFQUSFIMLU-UHFFFAOYSA-N 0 2 261.241 0.435 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000185920739 351466222 /nfs/dbraw/zinc/46/62/22/351466222.db2.gz KKASXNZWEPXESB-MRVPVSSYSA-N 0 2 266.253 0.967 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1n[n-]c(=[NH2+])n1C ZINC000603496800 363139676 /nfs/dbraw/zinc/13/96/76/363139676.db2.gz BZKRLJMXFYZAOR-PRHODGIISA-N 0 2 296.400 0.763 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2ccnn2C)cc1C#N ZINC000336815835 355190150 /nfs/dbraw/zinc/19/01/50/355190150.db2.gz JEYZNGJBYOOATE-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2C[C@H]2C(F)F)[nH]c1C#N ZINC000338368067 355333398 /nfs/dbraw/zinc/33/33/98/355333398.db2.gz UOSYTHHOKSYYKY-UHNVWZDZSA-N 0 2 251.196 0.993 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CC23CCOCC3)c1C#N ZINC000365979867 357181851 /nfs/dbraw/zinc/18/18/51/357181851.db2.gz OVYYREQJPULPEM-SNVBAGLBSA-N 0 2 260.297 0.767 20 30 CCEDLN C=CCNC(=O)CNc1nc(C(C)=O)c(C)s1 ZINC000450425609 358256220 /nfs/dbraw/zinc/25/62/20/358256220.db2.gz NPGGFDGHBXRRLC-UHFFFAOYSA-N 0 2 253.327 0.790 20 30 CCEDLN C=CCNC(=O)CN=c1[nH]c(C(C)=O)c(C)s1 ZINC000450425609 358256222 /nfs/dbraw/zinc/25/62/22/358256222.db2.gz NPGGFDGHBXRRLC-UHFFFAOYSA-N 0 2 253.327 0.790 20 30 CCEDLN N#Cc1ccc(CCC(=O)N=c2cc(C(N)=O)[nH][nH]2)cc1 ZINC000610872340 363623524 /nfs/dbraw/zinc/62/35/24/363623524.db2.gz JXYKQCPXAGSEHD-UHFFFAOYSA-N 0 2 283.291 0.373 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2csc(C3CC3)n2)c1=O ZINC000584838988 359215351 /nfs/dbraw/zinc/21/53/51/359215351.db2.gz PUCVZAOBPHSABL-UHFFFAOYSA-N 0 2 274.305 0.790 20 30 CCEDLN COc1cc(NC(=O)C(=O)N2CC[C@](F)(C#N)C2)ccn1 ZINC000588640002 359326105 /nfs/dbraw/zinc/32/61/05/359326105.db2.gz HDUOJVQIIBROME-ZDUSSCGKSA-N 0 2 292.270 0.493 20 30 CCEDLN N#Cc1nc(NC(=O)c2cn(C3CCC3)nn2)[nH]c1C#N ZINC000592946864 359991457 /nfs/dbraw/zinc/99/14/57/359991457.db2.gz JVBXWJLLNPGZON-UHFFFAOYSA-N 0 2 282.267 0.722 20 30 CCEDLN C=C(C)CN(C)C(=O)C(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000621703832 366845843 /nfs/dbraw/zinc/84/58/43/366845843.db2.gz SKWHZOHCHNLIEM-UHFFFAOYSA-N 0 2 274.324 0.749 20 30 CCEDLN CC1CCC(NC(=O)Cn2c(=O)[nH]cc(C#N)c2=O)CC1 ZINC000564967274 291327837 /nfs/dbraw/zinc/32/78/37/291327837.db2.gz RJDLSIXZLJAJBN-UHFFFAOYSA-N 0 2 290.323 0.103 20 30 CCEDLN C=CCCn1cc(C[N@H+]2C[C@H](OC)C[C@]2(C)C(=O)[O-])nn1 ZINC000634695199 372140893 /nfs/dbraw/zinc/14/08/93/372140893.db2.gz QJAWWEQMGPBPPE-TZMCWYRMSA-N 0 2 294.355 0.918 20 30 CCEDLN C=CCCn1cc(C[N@@H+]2C[C@H](OC)C[C@]2(C)C(=O)[O-])nn1 ZINC000634695199 372140900 /nfs/dbraw/zinc/14/09/00/372140900.db2.gz QJAWWEQMGPBPPE-TZMCWYRMSA-N 0 2 294.355 0.918 20 30 CCEDLN N#Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)[nH]1 ZINC000568767395 291621905 /nfs/dbraw/zinc/62/19/05/291621905.db2.gz SUFMNGLSCQQHEP-UHFFFAOYSA-N 0 2 286.295 0.730 20 30 CCEDLN CCCc1nc(Cn2c(=O)[nH]cc(C#N)c2=O)cs1 ZINC000516063085 249149793 /nfs/dbraw/zinc/14/97/93/249149793.db2.gz LHIPVWILINNTRC-UHFFFAOYSA-N 0 2 276.321 0.866 20 30 CCEDLN C=CCC[C@H](CO)[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC000657484517 413003345 /nfs/dbraw/zinc/00/33/45/413003345.db2.gz DUWGFXRYUVJIOJ-SNVBAGLBSA-N 0 2 253.350 0.845 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)NCC(F)(F)F)o1 ZINC000288618025 197128450 /nfs/dbraw/zinc/12/84/50/197128450.db2.gz QBVYJVUQFDXEFR-UHFFFAOYSA-N 0 2 254.189 0.992 20 30 CCEDLN C#CCONC(=O)CNC(=O)CCC1CCCC1 ZINC000291157187 388918084 /nfs/dbraw/zinc/91/80/84/388918084.db2.gz BXEVOWVXUZAXRN-UHFFFAOYSA-N 0 2 252.314 0.754 20 30 CCEDLN C[C@H](NC(=O)c1ccc(C#N)c(O)c1)c1nnc[nH]1 ZINC000188590711 388934175 /nfs/dbraw/zinc/93/41/75/388934175.db2.gz QLTLRDHXDGNYHK-ZETCQYMHSA-N 0 2 257.253 0.873 20 30 CCEDLN N#Cc1cn(Cc2n[nH]c(=O)[nH]2)c2ccccc2c1=O ZINC000351675569 389654904 /nfs/dbraw/zinc/65/49/04/389654904.db2.gz NTGIAFBNQWBGPK-UHFFFAOYSA-N 0 2 267.248 0.745 20 30 CCEDLN N#Cc1cc(NCc2n[nH]c(=O)[nH]2)nc2ccccc12 ZINC000392583074 389774688 /nfs/dbraw/zinc/77/46/88/389774688.db2.gz XSSIIPOFNWMKQV-UHFFFAOYSA-N 0 2 266.264 0.964 20 30 CCEDLN CC#CCN(C)C(=O)N=c1ccc(-c2ccnn2C)n[nH]1 ZINC000417299713 389809243 /nfs/dbraw/zinc/80/92/43/389809243.db2.gz NKTMFSXQVPLLJL-UHFFFAOYSA-N 0 2 284.323 0.786 20 30 CCEDLN CC1(C#N)CN(S(=O)(=O)NCC(F)(F)F)C1 ZINC000443211231 389875426 /nfs/dbraw/zinc/87/54/26/389875426.db2.gz KYBBMWCBOFMBBU-UHFFFAOYSA-N 0 2 257.237 0.229 20 30 CCEDLN Cc1nc(NCCCc2n[nH]c(=O)[nH]2)ccc1C#N ZINC000488079420 390091653 /nfs/dbraw/zinc/09/16/53/390091653.db2.gz KGVDFMWZUMCVPG-UHFFFAOYSA-N 0 2 258.285 0.552 20 30 CCEDLN Cc1cc(C(=O)NC[C@@H](C)C#N)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000525194595 390660856 /nfs/dbraw/zinc/66/08/56/390660856.db2.gz MHCCQFSOPYJAFP-LURJTMIESA-N 0 2 287.279 0.634 20 30 CCEDLN N#CCCn1ccc(=NC(=O)N=c2ccc(C3CC3)n[nH]2)[nH]1 ZINC000527055892 390690235 /nfs/dbraw/zinc/69/02/35/390690235.db2.gz QJFBTRPHNXOIRR-UHFFFAOYSA-N 0 2 297.322 0.952 20 30 CCEDLN Cc1n[nH]cc1NS(=O)(=O)c1cncc(C#N)c1 ZINC000357378644 144086415 /nfs/dbraw/zinc/08/64/15/144086415.db2.gz APBWVOQAGMDLFZ-UHFFFAOYSA-N 0 2 263.282 0.786 20 30 CCEDLN C=CCC(C)(C)C(=O)N=c1ccc(C(=O)NC)n[nH]1 ZINC000650818589 397767333 /nfs/dbraw/zinc/76/73/33/397767333.db2.gz QNCOTMSCOBZKHC-UHFFFAOYSA-N 0 2 262.313 0.799 20 30 CCEDLN Cc1ccnc2[nH]c([C@@H](C#N)C(=O)c3cn(C)nn3)nc21 ZINC000344864701 225205495 /nfs/dbraw/zinc/20/54/95/225205495.db2.gz WHXCLOKPRNBYOR-QMMMGPOBSA-N 0 2 281.279 0.885 20 30 CCEDLN C[C@]12CCC(=O)N1[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)CS2 ZINC000330035614 228023639 /nfs/dbraw/zinc/02/36/39/228023639.db2.gz BVTCVLRRQLWSLI-KBUNVGBDSA-N 0 2 297.340 0.421 20 30 CCEDLN NC(=O)[C@@H]1CC[C@@H](C/N=C/c2cc([N+](=O)[O-])ccc2O)O1 ZINC000159838939 261195388 /nfs/dbraw/zinc/19/53/88/261195388.db2.gz PASGJSFKHHUFQA-LNFBCJDMSA-N 0 2 293.279 0.752 20 30 CCEDLN N#C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CCO1 ZINC000106292487 261369162 /nfs/dbraw/zinc/36/91/62/261369162.db2.gz ALZSCYKNFAQODB-SECBINFHSA-N 0 2 277.236 0.665 20 30 CCEDLN N#CCN1CCN(C(=O)c2cc(F)c(O)c(F)c2)CC1 ZINC000186823803 262111332 /nfs/dbraw/zinc/11/13/32/262111332.db2.gz XLRVVUROAKTKDN-UHFFFAOYSA-N 0 2 281.262 0.952 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)NCCCC#N ZINC000277366493 263040800 /nfs/dbraw/zinc/04/08/00/263040800.db2.gz BHKKIVUMQMXIAL-UHFFFAOYSA-N 0 2 265.235 0.863 20 30 CCEDLN C=CCCn1cc(C(=O)N=c2cc(C)c(C)n[nH]2)nn1 ZINC000425503316 264364080 /nfs/dbraw/zinc/36/40/80/264364080.db2.gz INGLKKMNLRBGPN-UHFFFAOYSA-N 0 2 272.312 0.935 20 30 CCEDLN CC(C)(C)S(=O)(=O)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000350144882 278478432 /nfs/dbraw/zinc/47/84/32/278478432.db2.gz VIPXEVXQWKVJFP-UHFFFAOYSA-N 0 2 295.324 0.305 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)C2(c3ccccc3)CC2)c1=O ZINC000584469441 329492834 /nfs/dbraw/zinc/49/28/34/329492834.db2.gz FMYDLJWJNRKUQM-UHFFFAOYSA-N 0 2 295.298 0.709 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CN=c1ccc(C(=O)OC)n[nH]1 ZINC000425284053 330146025 /nfs/dbraw/zinc/14/60/25/330146025.db2.gz QANVRLHDEDGBEN-ONGXEEELSA-N 0 2 263.297 0.688 20 30 CCEDLN C=CCn1cccc1C(=O)NCCc1nc(N)no1 ZINC000488734224 332023270 /nfs/dbraw/zinc/02/32/70/332023270.db2.gz MVRAXCAYSDPDMU-UHFFFAOYSA-N 0 2 261.285 0.442 20 30 CCEDLN C#C[C@H](CC)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000491818430 332368577 /nfs/dbraw/zinc/36/85/77/332368577.db2.gz YTOUEJAGFVMHIQ-MRVPVSSYSA-N 0 2 272.264 0.578 20 30 CCEDLN N#CCc1cccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000080973990 334175777 /nfs/dbraw/zinc/17/57/77/334175777.db2.gz VUEGKSUBLOPRPZ-UHFFFAOYSA-N 0 2 285.307 0.527 20 30 CCEDLN CCN(CC#N)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000353838417 527884851 /nfs/dbraw/zinc/88/48/51/527884851.db2.gz CIDVEZKIUVTWCB-UHFFFAOYSA-N 0 2 287.279 0.730 20 30 CCEDLN Cc1nnc(S)n(N=Cc2cnc3ccccn23)c1=O ZINC000755509353 581643016 /nfs/dbraw/zinc/64/30/16/581643016.db2.gz UQRVCLKCZICBMB-UHFFFAOYSA-N 0 2 286.320 0.765 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736095099 581702227 /nfs/dbraw/zinc/70/22/27/581702227.db2.gz IWAMYVDOHUVGEQ-NEPJUHHUSA-N 0 2 284.356 0.585 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000736095099 581702229 /nfs/dbraw/zinc/70/22/29/581702229.db2.gz IWAMYVDOHUVGEQ-NEPJUHHUSA-N 0 2 284.356 0.585 20 30 CCEDLN CC[C@]1(C)NC(=O)N(NC(=O)c2ccc(C#N)s2)C1=O ZINC000769852428 581711293 /nfs/dbraw/zinc/71/12/93/581711293.db2.gz IOFBESIUKWRCFM-LBPRGKRZSA-N 0 2 292.320 0.985 20 30 CCEDLN C[C@@H]1COCC[C@@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000774143706 581961484 /nfs/dbraw/zinc/96/14/84/581961484.db2.gz VAMIUWFAWQPQOO-VWYCJHECSA-N 0 2 275.308 0.984 20 30 CCEDLN C#Cc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)nc1 ZINC000748382199 581973074 /nfs/dbraw/zinc/97/30/74/581973074.db2.gz HFHKORYHBHGUMR-UHFFFAOYSA-N 0 2 271.280 0.249 20 30 CCEDLN N#Cc1nc(NC(=O)C(F)(F)C2(O)CCC2)[nH]c1C#N ZINC000763701331 582009677 /nfs/dbraw/zinc/00/96/77/582009677.db2.gz LKXAEFNYIZTBPU-UHFFFAOYSA-N 0 2 281.222 0.642 20 30 CCEDLN N#CC[N@@H+](CCC(=O)NCC(=O)[O-])C1CCCC1 ZINC000739086072 582101889 /nfs/dbraw/zinc/10/18/89/582101889.db2.gz OEAAIDYXWLSHSK-UHFFFAOYSA-N 0 2 253.302 0.345 20 30 CCEDLN N#CC[N@H+](CCC(=O)NCC(=O)[O-])C1CCCC1 ZINC000739086072 582101890 /nfs/dbraw/zinc/10/18/90/582101890.db2.gz OEAAIDYXWLSHSK-UHFFFAOYSA-N 0 2 253.302 0.345 20 30 CCEDLN Cn1cc[nH+]c1[C@@H]1CCN(C(=O)[C@](C)(C#N)CC(=O)[O-])C1 ZINC000821305013 597604887 /nfs/dbraw/zinc/60/48/87/597604887.db2.gz NTWJGVNFNUHQCL-YGRLFVJLSA-N 0 2 290.323 0.741 20 30 CCEDLN C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+](C)CC(=O)[O-] ZINC000819882614 598042438 /nfs/dbraw/zinc/04/24/38/598042438.db2.gz AEYBFAGXYCSKAM-JTQLQIEISA-N 0 2 267.329 0.734 20 30 CCEDLN C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+](C)CC(=O)[O-] ZINC000819882614 598042441 /nfs/dbraw/zinc/04/24/41/598042441.db2.gz AEYBFAGXYCSKAM-JTQLQIEISA-N 0 2 267.329 0.734 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000819835520 598226056 /nfs/dbraw/zinc/22/60/56/598226056.db2.gz WBLFJKXBWUHSNQ-RNCFNFMXSA-N 0 2 276.296 0.319 20 30 CCEDLN C#CC1(F)CN(C(=O)C(C)(C)NC(=O)C(F)(F)F)C1 ZINC000881940694 612946542 /nfs/dbraw/zinc/94/65/42/612946542.db2.gz JXRIQODFJGTYNX-UHFFFAOYSA-N 0 2 280.221 0.627 20 30 CCEDLN C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCNC(=O)[O-] ZINC000826086941 604371187 /nfs/dbraw/zinc/37/11/87/604371187.db2.gz FIGNBTZTAMGNBX-JTQLQIEISA-N 0 2 290.327 0.126 20 30 CCEDLN C[C@H]1CN(c2nccnc2C#N)CC[N@H+]1CCNC(=O)[O-] ZINC000826086941 604371188 /nfs/dbraw/zinc/37/11/88/604371188.db2.gz FIGNBTZTAMGNBX-JTQLQIEISA-N 0 2 290.327 0.126 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@H](O)c1ccc(F)cc1 ZINC000833968692 605683673 /nfs/dbraw/zinc/68/36/73/605683673.db2.gz XLKNBOFBTCTTJF-WXHSDQCUSA-N 0 2 293.298 0.951 20 30 CCEDLN C#CC[C@@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000843999715 613044264 /nfs/dbraw/zinc/04/42/64/613044264.db2.gz GWPJJVQDTDLYFI-ZJUUUORDSA-N 0 2 279.365 0.805 20 30 CCEDLN C#CCCOC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000859162226 613048888 /nfs/dbraw/zinc/04/88/88/613048888.db2.gz ZDLCUXGMRIJQJJ-SECBINFHSA-N 0 2 264.285 0.850 20 30 CCEDLN C#CC[N@H+]1CCCC2(CN(C(=O)c3[nH]nc(C)c3[O-])C2)C1 ZINC000981719717 613145574 /nfs/dbraw/zinc/14/55/74/613145574.db2.gz FWKBNPXHSXRMLC-UHFFFAOYSA-N 0 2 288.351 0.595 20 30 CCEDLN C#CC[N@@H+]1CCCC2(CN(C(=O)c3[nH]nc(C)c3[O-])C2)C1 ZINC000981719717 613145575 /nfs/dbraw/zinc/14/55/75/613145575.db2.gz FWKBNPXHSXRMLC-UHFFFAOYSA-N 0 2 288.351 0.595 20 30 CCEDLN C=C(C)CONC(=O)CSc1nnc(CCC)n1N ZINC000846534144 613352438 /nfs/dbraw/zinc/35/24/38/613352438.db2.gz UGRDVPGGTFVOOA-UHFFFAOYSA-N 0 2 285.373 0.660 20 30 CCEDLN C=CCCCS(=O)(=O)Nc1nn(C)cc1C(=O)OC ZINC000903678528 613469830 /nfs/dbraw/zinc/46/98/30/613469830.db2.gz KTIBBZNGFOKXAR-UHFFFAOYSA-N 0 2 287.341 0.915 20 30 CCEDLN CC#CCCNC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000922040175 613521486 /nfs/dbraw/zinc/52/14/86/613521486.db2.gz DNSLBFJAKPZXMO-UHFFFAOYSA-N 0 2 277.328 0.813 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000909771552 613881776 /nfs/dbraw/zinc/88/17/76/613881776.db2.gz NXVGPPSUBOLJIR-GHMZBOCLSA-N 0 2 293.323 0.218 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1cc2c(cn1)OCCO2)C(=O)[O-] ZINC000901809395 613882796 /nfs/dbraw/zinc/88/27/96/613882796.db2.gz DCBVCXXSUDXPST-NSHDSACASA-N 0 2 294.307 0.598 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[N@H+](C)CC(=O)[O-] ZINC000819883363 614180932 /nfs/dbraw/zinc/18/09/32/614180932.db2.gz SQHUYDBEDWQPFM-JOYOIKCWSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[N@@H+](C)CC(=O)[O-] ZINC000819883363 614180933 /nfs/dbraw/zinc/18/09/33/614180933.db2.gz SQHUYDBEDWQPFM-JOYOIKCWSA-N 0 2 255.318 0.446 20 30 CCEDLN CCCCC[C@H](C)NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000842615089 614936945 /nfs/dbraw/zinc/93/69/45/614936945.db2.gz GGUMKCGMMLDDBY-JTQLQIEISA-N 0 2 292.339 0.493 20 30 CCEDLN CC[C@H](O)CNN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000811655194 615830250 /nfs/dbraw/zinc/83/02/50/615830250.db2.gz HLUWYCLWLCNWHK-VIFPVBQESA-N 0 2 253.258 0.995 20 30 CCEDLN C[C@]1(C#N)CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000856196264 625489765 /nfs/dbraw/zinc/48/97/65/625489765.db2.gz HNUZEKPZCMIPNN-RDDDGLTNSA-N 0 2 266.326 0.305 20 30 CCEDLN N#Cc1cnccc1NS(=O)(=O)CCOCC1CC1 ZINC000903150883 634538917 /nfs/dbraw/zinc/53/89/17/634538917.db2.gz YZZBMIYFVWOZTB-UHFFFAOYSA-N 0 2 281.337 0.543 20 30 CCEDLN O=C1NC(=O)C(=NN=c2[nH]c3ccccc3s2)C(=O)N1 ZINC000059449628 637004616 /nfs/dbraw/zinc/00/46/16/637004616.db2.gz LDRPWRXGTYCMGB-UHFFFAOYSA-N 0 2 289.276 0.430 20 30 CCEDLN C[C@H](CO)N(C)N=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000842540413 637338506 /nfs/dbraw/zinc/33/85/06/637338506.db2.gz KTMHHYKXMRRKFP-MRVPVSSYSA-N 0 2 253.258 0.947 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000816754063 641209668 /nfs/dbraw/zinc/20/96/68/641209668.db2.gz VWJGEWWBSWRIRP-VIFPVBQESA-N 0 2 295.251 0.410 20 30 CCEDLN N#C[C@H]1CC[C@@H](NC(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC000819632248 641422789 /nfs/dbraw/zinc/42/27/89/641422789.db2.gz WQVNCGCBWQPCLW-XLPZGREQSA-N 0 2 266.326 0.351 20 30 CCEDLN O=C([O-])c1cc(C=NNCCCn2cc[nH+]c2)c[nH]1 ZINC000848416527 643634635 /nfs/dbraw/zinc/63/46/35/643634635.db2.gz OCGRTPNZBMURLV-UHFFFAOYSA-N 0 2 261.285 0.923 20 30 CCEDLN COCCn1cc(NS(=O)(=O)[C@@H](C)C#N)cn1 ZINC000088477118 790359638 /nfs/dbraw/zinc/35/96/38/790359638.db2.gz ATAVKSNUIHIBJX-QMMMGPOBSA-N 0 2 258.303 0.183 20 30 CCEDLN Nc1nonc1C(=Nc1cc(F)c(O)c(F)c1)NO ZINC001213370355 791607011 /nfs/dbraw/zinc/60/70/11/791607011.db2.gz FEKIQHJTVKFURD-UHFFFAOYSA-N 0 2 271.183 0.693 20 30 CCEDLN CC#CC[N@H+](C)CCNC(=O)c1ccc2oc(=O)nc-2[n-]1 ZINC001267226700 791705281 /nfs/dbraw/zinc/70/52/81/791705281.db2.gz YWCXAGNEBKVVSB-UHFFFAOYSA-N 0 2 288.307 0.613 20 30 CCEDLN CC#CC[N@@H+](C)CCNC(=O)c1ccc2oc(=O)nc-2[n-]1 ZINC001267226700 791705289 /nfs/dbraw/zinc/70/52/89/791705289.db2.gz YWCXAGNEBKVVSB-UHFFFAOYSA-N 0 2 288.307 0.613 20 30 CCEDLN C[C@@H]1[C@H](C)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)[C@H]1C ZINC001120857060 798950255 /nfs/dbraw/zinc/95/02/55/798950255.db2.gz PIVHUNWZDAFFIS-HLTSFMKQSA-N 0 2 262.313 0.426 20 30 CCEDLN Cn1c(=O)[nH]c(NCC2(Br)CC2)c(C#N)c1=O ZINC001120876603 798953616 /nfs/dbraw/zinc/95/36/16/798953616.db2.gz HGRUAZRXXDXQEF-UHFFFAOYSA-N 0 2 299.128 0.285 20 30 CCEDLN C[N@H+](CCN1CC[NH+](C)CC1)Cc1ccc(C#N)nc1 ZINC001140546210 799922191 /nfs/dbraw/zinc/92/21/91/799922191.db2.gz YTJWMVUMVHNKDN-UHFFFAOYSA-N 0 2 273.384 0.632 20 30 CCEDLN N#Cc1cc(C(=O)NCC2=NC(=O)CC(=O)N2)co1 ZINC001149283760 800242311 /nfs/dbraw/zinc/24/23/11/800242311.db2.gz GDMWVHVWOFJOHA-UHFFFAOYSA-N 0 2 260.209 0.282 20 30 CCEDLN C#CC[N@@H+](CC)[C@H](C)CNC(=O)CCc1c[nH+]c[nH]1 ZINC001153787932 800666520 /nfs/dbraw/zinc/66/65/20/800666520.db2.gz MYSDPCHFYGDSNQ-GFCCVEGCSA-N 0 2 262.357 0.802 20 30 CCEDLN N#Cc1cnn(-c2ncccn2)c1NS(=O)(=O)C1CC1 ZINC001259270947 808742647 /nfs/dbraw/zinc/74/26/47/808742647.db2.gz UHBVCVCAXUIHPZ-UHFFFAOYSA-N 0 2 290.308 0.438 20 30 CCEDLN N#Cc1ccnc(NCCNC(=O)C(F)(F)F)n1 ZINC001164238283 802694150 /nfs/dbraw/zinc/69/41/50/802694150.db2.gz QMPOWCMQLFTDTH-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN N#Cc1ccc(F)c(-c2noc(-c3c[nH]c(=O)c(=O)[nH]3)n2)c1 ZINC001213925270 803706851 /nfs/dbraw/zinc/70/68/51/803706851.db2.gz QKMPIWRYJLRQLX-UHFFFAOYSA-N 0 2 299.221 0.791 20 30 CCEDLN C=CCCO[C@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001224342965 805028614 /nfs/dbraw/zinc/02/86/14/805028614.db2.gz WPZXCFPOXSQZMB-LLVKDONJSA-N 0 2 279.358 0.168 20 30 CCEDLN CC#CC[NH+]1CCC(CNC(=O)Cc2c[nH]c[nH+]2)CC1 ZINC001224673154 805068551 /nfs/dbraw/zinc/06/85/51/805068551.db2.gz SGWMWDHYPXRDCY-UHFFFAOYSA-N 0 2 274.368 0.804 20 30 CCEDLN Cn1cnc(C#N)c1NS(=O)(=O)c1ccccc1C#N ZINC001258208107 808664049 /nfs/dbraw/zinc/66/40/49/808664049.db2.gz IEGZSRMKIMPBJM-UHFFFAOYSA-N 0 2 287.304 0.964 20 30 CCEDLN C=CC[C@@H](NC(=O)C[C@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC001261514895 809005233 /nfs/dbraw/zinc/00/52/33/809005233.db2.gz QSIWGICVRXYQMM-VHSXEESVSA-N 0 2 251.286 0.980 20 30 CCEDLN C=C(C)C[NH+]1C[C@@H](NC(=O)[C@H]2CCCC[N@@H+]2C)[C@@H](O)C1 ZINC001083571513 815478873 /nfs/dbraw/zinc/47/88/73/815478873.db2.gz AIWCXEUTKOFZPN-MCIONIFRSA-N 0 2 281.400 0.208 20 30 CCEDLN C=C(C)CC[N@@H+]1CCO[C@@H](CNC(=O)c2ncn[nH]2)C1 ZINC001035548806 819562486 /nfs/dbraw/zinc/56/24/86/819562486.db2.gz BMLUZASULYHDMX-NSHDSACASA-N 0 2 279.344 0.202 20 30 CCEDLN C#CCC[N@H+]1CC[C@@H]2CN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001084283131 821260941 /nfs/dbraw/zinc/26/09/41/821260941.db2.gz WEVLOAARFQWKBG-VXGBXAGGSA-N 0 2 288.351 0.593 20 30 CCEDLN C#CCC[N@@H+]1CC[C@@H]2CN(C(=O)c3[nH]nc(C)c3[O-])[C@@H]2C1 ZINC001084283131 821260945 /nfs/dbraw/zinc/26/09/45/821260945.db2.gz WEVLOAARFQWKBG-VXGBXAGGSA-N 0 2 288.351 0.593 20 30 CCEDLN N#CCN1CC[C@@H]2CN(C(=O)C(F)C(F)(F)F)[C@@H]2C1 ZINC001084361055 821277436 /nfs/dbraw/zinc/27/74/36/821277436.db2.gz WSDBGFDMGZIUGE-IWSPIJDZSA-N 0 2 279.237 0.943 20 30 CCEDLN N#CCN1CC[C@@H]2CN(C(=O)[C@@H](F)C(F)(F)F)[C@@H]2C1 ZINC001084361055 821277443 /nfs/dbraw/zinc/27/74/43/821277443.db2.gz WSDBGFDMGZIUGE-IWSPIJDZSA-N 0 2 279.237 0.943 20 30 CCEDLN COC(=O)CNC(=O)[C@H](C#N)Cc1cccs1 ZINC001177916859 842706788 /nfs/dbraw/zinc/70/67/88/842706788.db2.gz LMSMNSMJTQPQPP-QMMMGPOBSA-N 0 2 252.295 0.720 20 30 CCEDLN N#C[C@@H]1CN(S(=O)(=O)c2nccs2)CCC1=O ZINC001187875429 844801997 /nfs/dbraw/zinc/80/19/97/844801997.db2.gz GRIVOLKSGFYEFB-SSDOTTSWSA-N 0 2 271.323 0.246 20 30 CCEDLN COc1ccc(C#N)c(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC001189097371 845049964 /nfs/dbraw/zinc/04/99/64/845049964.db2.gz UEPKXVVEUVQVHF-UHFFFAOYSA-N 0 2 273.252 0.321 20 30 CCEDLN N#C[C@H]1CNCCN1C(=O)c1cc(F)c(O)cc1F ZINC001192860466 845923970 /nfs/dbraw/zinc/92/39/70/845923970.db2.gz UOMXWRTUBLMJAP-ZETCQYMHSA-N 0 2 267.235 0.608 20 30 CCEDLN N#CCS(=O)(=O)Nc1ccc2c(c1)COC2=O ZINC001192972446 845958276 /nfs/dbraw/zinc/95/82/76/845958276.db2.gz ZGYNVXAKJGLTEU-UHFFFAOYSA-N 0 2 252.251 0.622 20 30 CCEDLN CNC(=O)c1ccc(NS(=O)(=O)[C@@H](C)C#N)cc1F ZINC001193148776 846005313 /nfs/dbraw/zinc/00/53/13/846005313.db2.gz DZODTIGLKHBHQT-ZETCQYMHSA-N 0 2 285.300 0.839 20 30 CCEDLN N#Cc1c(N)nn(C(=O)c2ccc(O)c(C#N)c2)c1N ZINC001193499428 846093406 /nfs/dbraw/zinc/09/34/06/846093406.db2.gz RCTONKLYRZUJOD-UHFFFAOYSA-N 0 2 268.236 0.185 20 30 CCEDLN N#CCN1CC2(C1)CN(C(=O)C(F)C(F)(F)F)CCO2 ZINC001053263897 852720037 /nfs/dbraw/zinc/72/00/37/852720037.db2.gz ZEIZYSIDIICXCT-QMMMGPOBSA-N 0 2 295.236 0.324 20 30 CCEDLN N#CCN1CC2(C1)CN(C(=O)[C@H](F)C(F)(F)F)CCO2 ZINC001053263897 852720046 /nfs/dbraw/zinc/72/00/46/852720046.db2.gz ZEIZYSIDIICXCT-QMMMGPOBSA-N 0 2 295.236 0.324 20 30 CCEDLN C=C(C)C[N@H+]1CC[C@H](NC(=O)CCc2[nH]cc[nH+]2)[C@@H](O)C1 ZINC001099804007 855000096 /nfs/dbraw/zinc/00/00/96/855000096.db2.gz GNQFRKDORZKBSJ-STQMWFEESA-N 0 2 292.383 0.470 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1(NC(=O)C(F)C(F)(F)F)CC1 ZINC001393816088 912779594 /nfs/dbraw/zinc/77/95/94/912779594.db2.gz IEVRWWVUVFEWJX-BQBZGAKWSA-N 0 2 295.236 0.811 20 30 CCEDLN C[C@@H](C#N)C(=O)NCC1(NC(=O)[C@H](F)C(F)(F)F)CC1 ZINC001393816088 912779609 /nfs/dbraw/zinc/77/96/09/912779609.db2.gz IEVRWWVUVFEWJX-BQBZGAKWSA-N 0 2 295.236 0.811 20 30 CCEDLN CC#CCCCC(=O)NCC[N@@H+](CC)Cc1n[nH]c(=O)[n-]1 ZINC001480994490 892031365 /nfs/dbraw/zinc/03/13/65/892031365.db2.gz JWTSVMBVOOZLNA-UHFFFAOYSA-N 0 2 293.371 0.642 20 30 CCEDLN CC#CCCCC(=O)NCC[N@H+](CC)Cc1n[nH]c(=O)[n-]1 ZINC001480994490 892031381 /nfs/dbraw/zinc/03/13/81/892031381.db2.gz JWTSVMBVOOZLNA-UHFFFAOYSA-N 0 2 293.371 0.642 20 30 CCEDLN CC(C)C#CC(=O)NC[C@@H]1CCC[N@@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001481039380 892104546 /nfs/dbraw/zinc/10/45/46/892104546.db2.gz JCTPAXHWCLMWFQ-NSHDSACASA-N 0 2 291.355 0.250 20 30 CCEDLN CC(C)C#CC(=O)NC[C@@H]1CCC[N@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001481039380 892104548 /nfs/dbraw/zinc/10/45/48/892104548.db2.gz JCTPAXHWCLMWFQ-NSHDSACASA-N 0 2 291.355 0.250 20 30 CCEDLN C#CC[NH+]1CCC(CCNC(=O)c2n[nH]c(C)c2[O-])CC1 ZINC001482039971 893323965 /nfs/dbraw/zinc/32/39/65/893323965.db2.gz QTEOAOXXBDITDH-UHFFFAOYSA-N 0 2 290.367 0.889 20 30 CCEDLN C=C(Cl)C[NH2+]C[C@H](C)N(C)C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC001482269200 893719881 /nfs/dbraw/zinc/71/98/81/893719881.db2.gz LTAHVBFGFOEDHI-NWDGAFQWSA-N 0 2 289.807 0.506 20 30 CCEDLN C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C[NH+](C)CCCCCC)C1 ZINC001197001087 900059995 /nfs/dbraw/zinc/05/99/95/900059995.db2.gz SFWYVQUUAJDQJG-HUUCEWRRSA-N 0 2 295.427 0.293 20 30 CCEDLN N#Cc1nc(NC(=O)Cc2cn3c([nH+]2)CCCC3)[n-]c1C#N ZINC001413191593 902772551 /nfs/dbraw/zinc/77/25/51/902772551.db2.gz FEOMBISPLHNQCG-UHFFFAOYSA-N 0 2 295.306 0.867 20 30 CCEDLN C[C@@H]1[C@@H](C)CCCN1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337867435 921300398 /nfs/dbraw/zinc/30/03/98/921300398.db2.gz DYMGASARQHFZLX-DTWKUNHWSA-N 0 2 262.313 0.570 20 30 CCEDLN C#CCN(CC#C)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001338058110 921353929 /nfs/dbraw/zinc/35/39/29/921353929.db2.gz BDYSTZCKEUWVOP-UHFFFAOYSA-N 0 2 275.703 0.326 20 30 CCEDLN C=CCCn1cc(C[NH2+]Cc2cnn(C)c2C(=O)[O-])nn1 ZINC001339269502 921694158 /nfs/dbraw/zinc/69/41/58/921694158.db2.gz XJGKOTGRIBNOPV-UHFFFAOYSA-N 0 2 290.327 0.576 20 30 CCEDLN CC(C)[C@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336544916 920826265 /nfs/dbraw/zinc/82/62/65/920826265.db2.gz JLQZKVWWBSDFFU-VIFPVBQESA-N 0 2 262.313 0.428 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336617510 920880537 /nfs/dbraw/zinc/88/05/37/920880537.db2.gz UYTRSFPKZPPSSP-KOLCDFICSA-N 0 2 290.323 0.338 20 30 CCEDLN C[C@@H]1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)[C@H](C)C1 ZINC001336680440 920923700 /nfs/dbraw/zinc/92/37/00/920923700.db2.gz UAQGMYKVPXYGJC-RKDXNWHRSA-N 0 2 262.313 0.570 20 30 CCEDLN N#CC(C(=O)c1cc2n(n1)CCO2)c1ccncn1 ZINC001342610272 923021970 /nfs/dbraw/zinc/02/19/70/923021970.db2.gz JYYWAHBLKWVIHH-QMMMGPOBSA-N 0 2 255.237 0.556 20 30 CCEDLN N#C[C@H](C(=O)c1cc2n(n1)CCO2)c1ccncn1 ZINC001342610272 923021990 /nfs/dbraw/zinc/02/19/90/923021990.db2.gz JYYWAHBLKWVIHH-QMMMGPOBSA-N 0 2 255.237 0.556 20 30 CCEDLN C#CCO[C@@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001342895070 923126017 /nfs/dbraw/zinc/12/60/17/923126017.db2.gz NRHHFOAGXLQFJV-UWVGGRQHSA-N 0 2 259.265 0.350 20 30 CCEDLN C#CCO[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001342895076 923127267 /nfs/dbraw/zinc/12/72/67/923127267.db2.gz NRHHFOAGXLQFJV-ZJUUUORDSA-N 0 2 259.265 0.350 20 30 CCEDLN CCc1noc(C)c1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001421122308 924165145 /nfs/dbraw/zinc/16/51/45/924165145.db2.gz GRAAJUJKYXYMBH-UHFFFAOYSA-N 0 2 289.295 0.416 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCc1ccncn1 ZINC001357639805 926573733 /nfs/dbraw/zinc/57/37/33/926573733.db2.gz QOPNTAHQPBEYGA-LLVKDONJSA-N 0 2 283.291 0.734 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CC(n2cc[nH+]c2)C1 ZINC001362301000 927846881 /nfs/dbraw/zinc/84/68/81/927846881.db2.gz ZIEHBRWPFYKQIO-UHFFFAOYSA-N 0 2 283.291 0.861 20 30 CCEDLN CN(C(=O)Cn1c(=O)[nH]cc(C#N)c1=O)c1ccccc1 ZINC001363764762 929553990 /nfs/dbraw/zinc/55/39/90/929553990.db2.gz VJIGIDBWJQBXOK-UHFFFAOYSA-N 0 2 284.275 0.071 20 30 CCEDLN C[C@@H]1C[N@@H+](Cc2cc(C(=O)[O-])nn2C)C[C@H](C)N1CC#N ZINC001589399052 954396042 /nfs/dbraw/zinc/39/60/42/954396042.db2.gz MBWPPRVKIUUXNF-PHIMTYICSA-N 0 2 291.355 0.536 20 30 CCEDLN C[C@@H]1C[N@H+](Cc2cc(C(=O)[O-])nn2C)C[C@H](C)N1CC#N ZINC001589399052 954396054 /nfs/dbraw/zinc/39/60/54/954396054.db2.gz MBWPPRVKIUUXNF-PHIMTYICSA-N 0 2 291.355 0.536 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[N@@H+](CC(=O)[O-])C1CCC1 ZINC001574480996 961667411 /nfs/dbraw/zinc/66/74/11/961667411.db2.gz SIPXBXBQKRBJLZ-UHFFFAOYSA-N 0 2 292.339 0.581 20 30 CCEDLN N#CCCN(CCC#N)C(=O)C[N@H+](CC(=O)[O-])C1CCC1 ZINC001574480996 961667422 /nfs/dbraw/zinc/66/74/22/961667422.db2.gz SIPXBXBQKRBJLZ-UHFFFAOYSA-N 0 2 292.339 0.581 20 30 CCEDLN C=C(Cl)C[N@H+]1CCCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC001573338730 962879373 /nfs/dbraw/zinc/87/93/73/962879373.db2.gz HGPREQPMSJWGEM-WDEREUQCSA-N 0 2 286.759 0.994 20 30 CCEDLN C=C(Cl)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC001573338730 962879380 /nfs/dbraw/zinc/87/93/80/962879380.db2.gz HGPREQPMSJWGEM-WDEREUQCSA-N 0 2 286.759 0.994 20 30 CCEDLN C=C(C)[C@@H](CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-])OCC ZINC001588533985 983585208 /nfs/dbraw/zinc/58/52/08/983585208.db2.gz CQYMZTBGSSMFND-VXGBXAGGSA-N 0 2 295.339 0.893 20 30 CCEDLN C=C(C)[C@@H](CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])OCC ZINC001588533985 983585209 /nfs/dbraw/zinc/58/52/09/983585209.db2.gz CQYMZTBGSSMFND-VXGBXAGGSA-N 0 2 295.339 0.893 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC001588731055 984003905 /nfs/dbraw/zinc/00/39/05/984003905.db2.gz CKAOGOUYRUOSID-GWCFXTLKSA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[N@@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC001588731055 984003915 /nfs/dbraw/zinc/00/39/15/984003915.db2.gz CKAOGOUYRUOSID-GWCFXTLKSA-N 0 2 271.313 0.670 20 30 CCEDLN C=CC[C@@H](C(=O)OC)[NH+]1CCC(C#N)(C(=O)[O-])CC1 ZINC001588732286 984017652 /nfs/dbraw/zinc/01/76/52/984017652.db2.gz YQGHWYKVABHZQC-JTQLQIEISA-N 0 2 266.297 0.794 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N[C@@H](Cn1cc[nH+]c1)C(=O)[O-] ZINC001588808901 984263435 /nfs/dbraw/zinc/26/34/35/984263435.db2.gz PLHZHJGHRHCUHO-QWRGUYRKSA-N 0 2 281.312 0.434 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1ccc(C(=O)OC)o1)C(=O)[O-] ZINC001588866396 984425151 /nfs/dbraw/zinc/42/51/51/984425151.db2.gz OIASBKHLITZNED-SNVBAGLBSA-N 0 2 283.280 0.812 20 30 CCEDLN C[N@H+](CC(=O)NCCC#N)Cc1ccc(C(=O)[O-])cn1 ZINC001598392289 991642555 /nfs/dbraw/zinc/64/25/55/991642555.db2.gz MVMRKYUHHSZAMB-UHFFFAOYSA-N 0 2 276.296 0.241 20 30 CCEDLN C[N@@H+](CC(=O)NCCC#N)Cc1ccc(C(=O)[O-])cn1 ZINC001598392289 991642560 /nfs/dbraw/zinc/64/25/60/991642560.db2.gz MVMRKYUHHSZAMB-UHFFFAOYSA-N 0 2 276.296 0.241 20 30 CCEDLN COC(=O)[C@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CCCC#N ZINC001598754787 995700210 /nfs/dbraw/zinc/70/02/10/995700210.db2.gz YUQHZHPRYBIQBZ-NXEZZACHSA-N 0 2 254.286 0.628 20 30 CCEDLN COC(=O)[C@H]1C[C@H](C(=O)[O-])CC[N@H+]1CCCC#N ZINC001598754787 995700218 /nfs/dbraw/zinc/70/02/18/995700218.db2.gz YUQHZHPRYBIQBZ-NXEZZACHSA-N 0 2 254.286 0.628 20 30 CCEDLN Cc1nn(C)c(C)c1[C@H](C)C(=O)N=c1[nH][nH]cc1C#N ZINC000601638380 362335790 /nfs/dbraw/zinc/33/57/90/362335790.db2.gz ALVZTDALVGERCP-ZETCQYMHSA-N 0 2 272.312 0.796 20 30 CCEDLN Cc1nn(C)c(C)c1C[C@H](C)C(=O)N=c1[nH][nH]cc1C#N ZINC000601640651 362337153 /nfs/dbraw/zinc/33/71/53/362337153.db2.gz KACCZEKKBORHCC-QMMMGPOBSA-N 0 2 286.339 0.871 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)[nH]c1C#N ZINC000073106030 348943292 /nfs/dbraw/zinc/94/32/92/348943292.db2.gz PXSMFNZLXOWTDO-XSSZXYGBSA-N 0 2 257.253 0.659 20 30 CCEDLN COc1ncccc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000075554947 349037699 /nfs/dbraw/zinc/03/76/99/349037699.db2.gz YNDVHKWYVCTYFI-UHFFFAOYSA-N 0 2 268.236 0.809 20 30 CCEDLN Cc1cnn(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000354538669 137580199 /nfs/dbraw/zinc/58/01/99/137580199.db2.gz FSPHALQNRJIQJO-UHFFFAOYSA-N 0 2 255.241 0.297 20 30 CCEDLN Cc1ncc(S(=O)(=O)Nc2ncccn2)cc1C#N ZINC000336815253 355189255 /nfs/dbraw/zinc/18/92/55/355189255.db2.gz HGJSBXXQSVVTOL-UHFFFAOYSA-N 0 2 275.293 0.853 20 30 CCEDLN C=CCCN(C)C(=O)C(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000343450565 355771066 /nfs/dbraw/zinc/77/10/66/355771066.db2.gz ZTMRXKDFKKNZCW-UHFFFAOYSA-N 0 2 279.344 0.428 20 30 CCEDLN CO[C@@H](C(=O)N=c1[nH][nH]c(C2CC2)c1C#N)C1CC1 ZINC000359715835 356877505 /nfs/dbraw/zinc/87/75/05/356877505.db2.gz JJNJMMWBSHSJBI-LLVKDONJSA-N 0 2 260.297 0.944 20 30 CCEDLN Cn1cc2c(n1)CCC[C@H]2C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000366893053 357250985 /nfs/dbraw/zinc/25/09/85/357250985.db2.gz NNRQMRLOQWRCOO-MRVPVSSYSA-N 0 2 295.306 0.945 20 30 CCEDLN N#Cc1cccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)n1 ZINC000589438120 359381496 /nfs/dbraw/zinc/38/14/96/359381496.db2.gz HLUKTGIQDKWGGK-UHFFFAOYSA-N 0 2 272.268 0.140 20 30 CCEDLN CCC(=O)N1CSC[C@H]1C(=O)N=c1[nH][nH]c(C)c1C#N ZINC000588714900 359332497 /nfs/dbraw/zinc/33/24/97/359332497.db2.gz QTVPOZVVRXPGOC-VIFPVBQESA-N 0 2 293.352 0.262 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccccc2OCC(N)=O)c1C#N ZINC000588716328 359333764 /nfs/dbraw/zinc/33/37/64/359333764.db2.gz QKCYNXMRIAFDPK-UHFFFAOYSA-N 0 2 299.290 0.128 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)c2cncc(C#N)c2)s1 ZINC000589586939 359391547 /nfs/dbraw/zinc/39/15/47/359391547.db2.gz VIOWNFZUESKAGE-UHFFFAOYSA-N 0 2 291.317 0.504 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)NC(=O)/C=C\C2CC2)cn1 ZINC000492662914 237256183 /nfs/dbraw/zinc/25/61/83/237256183.db2.gz MPQFAXMZFHGZRC-UTCJRWHESA-N 0 2 277.305 0.724 20 30 CCEDLN CC(C)Cc1noc(Cn2c(=O)[nH]cc(C#N)c2=O)n1 ZINC000567860047 291526329 /nfs/dbraw/zinc/52/63/29/291526329.db2.gz YCQLCEZHSUFTQY-UHFFFAOYSA-N 0 2 275.268 0.038 20 30 CCEDLN C=C[C@H](CO)NC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000356869449 389129664 /nfs/dbraw/zinc/12/96/64/389129664.db2.gz CYWLDXHKLIZRMT-SECBINFHSA-N 0 2 273.292 0.921 20 30 CCEDLN N#Cc1ccnc(NCCc2nc(N)no2)c1Cl ZINC000342292835 389207328 /nfs/dbraw/zinc/20/73/28/389207328.db2.gz KRKXKGBJKDUZBL-UHFFFAOYSA-N 0 2 264.676 0.479 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2cccc(C#N)c2)c1O ZINC000349280692 389410544 /nfs/dbraw/zinc/41/05/44/389410544.db2.gz RYCTYCHDPNCYBU-SNVBAGLBSA-N 0 2 273.248 0.546 20 30 CCEDLN Cn1cc(C#N)cc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000175964603 389550746 /nfs/dbraw/zinc/55/07/46/389550746.db2.gz LKFFMYNCBLNARS-UHFFFAOYSA-N 0 2 265.236 0.616 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc(C)[nH]c2=O)c1C#N ZINC000431711487 389865030 /nfs/dbraw/zinc/86/50/30/389865030.db2.gz NVYQFCGMACXRAI-UHFFFAOYSA-N 0 2 257.253 0.673 20 30 CCEDLN N#Cc1nc(NC(=O)COc2ccc(O)cc2)[nH]c1C#N ZINC000435571576 389958273 /nfs/dbraw/zinc/95/82/73/389958273.db2.gz WRYWHDWLKXZXMU-UHFFFAOYSA-N 0 2 283.247 0.876 20 30 CCEDLN N#CCC1(CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC1 ZINC000435962374 389968030 /nfs/dbraw/zinc/96/80/30/389968030.db2.gz XKNFEXUCJYTKMX-UHFFFAOYSA-N 0 2 299.290 0.860 20 30 CCEDLN N#Cc1cc(NCCc2nc(N)no2)nc2ccccc12 ZINC000433430752 389913231 /nfs/dbraw/zinc/91/32/31/389913231.db2.gz NIUWTYCLUQVQTM-UHFFFAOYSA-N 0 2 280.291 0.979 20 30 CCEDLN CCn1ncc(C#N)c1NS(=O)(=O)C[C@@H](OC)C1CC1 ZINC000572602419 390791528 /nfs/dbraw/zinc/79/15/28/390791528.db2.gz PDKIYNALAOOMHC-LLVKDONJSA-N 0 2 298.368 0.941 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc(C#N)c(O)c2)c1C#N ZINC000357154769 144065346 /nfs/dbraw/zinc/06/53/46/144065346.db2.gz FCBNXITWUOIVHK-UHFFFAOYSA-N 0 2 267.248 0.841 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2c[nH]cc(C)c2=O)c1C#N ZINC000357230842 144071127 /nfs/dbraw/zinc/07/11/27/144071127.db2.gz LGMFEBAXZLYDFT-UHFFFAOYSA-N 0 2 257.253 0.261 20 30 CCEDLN CCC(=O)N1CCC[C@H](C(=O)N=c2[nH][nH]c(C)c2C#N)C1 ZINC000357233850 144071323 /nfs/dbraw/zinc/07/13/23/144071323.db2.gz RGLQLVGQBMWIDA-JTQLQIEISA-N 0 2 289.339 0.599 20 30 CCEDLN CC(C)[C@H](C(=O)NCc1n[nH]c(=O)[nH]1)N1CCCC1=O ZINC000330045845 280133735 /nfs/dbraw/zinc/13/37/35/280133735.db2.gz GNICFTUXZCIQBE-SNVBAGLBSA-N 0 2 281.316 0.614 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCc3c[nH]nc3C2)[nH]c1C#N ZINC000438967987 303216784 /nfs/dbraw/zinc/21/67/84/303216784.db2.gz POBOGEVNTPEFIE-ZETCQYMHSA-N 0 2 281.279 0.620 20 30 CCEDLN Cn1cnc(NS(=O)(=O)Cc2ccc(CC#N)cc2)n1 ZINC000577110440 327078275 /nfs/dbraw/zinc/07/82/75/327078275.db2.gz QTRSRDMNLLQIDH-UHFFFAOYSA-N 0 2 291.336 0.823 20 30 CCEDLN C=C(C)C[N@@H+](C)CC(=O)NC[C@H]1C[NH+](CC(C)C)CCO1 ZINC000181244808 329227775 /nfs/dbraw/zinc/22/77/75/329227775.db2.gz MNNNQRYCYYWLHH-HNNXBMFYSA-N 0 2 297.443 0.967 20 30 CCEDLN C#C[C@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(C)C ZINC000490629501 332097048 /nfs/dbraw/zinc/09/70/48/332097048.db2.gz LYRGQZWVDXBKQO-JTQLQIEISA-N 0 2 286.291 0.824 20 30 CCEDLN C#CCN(CC#N)C(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000491219044 332167783 /nfs/dbraw/zinc/16/77/83/332167783.db2.gz BTWRLMIVCJTRAD-UHFFFAOYSA-N 0 2 259.221 0.899 20 30 CCEDLN C[C@@H](C#N)CNC(=O)c1cn[nH]c1-c1cnn(C)c1 ZINC000547709743 334110835 /nfs/dbraw/zinc/11/08/35/334110835.db2.gz UMGHAWSSJIEWDF-QMMMGPOBSA-N 0 2 258.285 0.700 20 30 CCEDLN C=CCCO[C@H](C)C(=O)N(C)CC1N=NC(=O)O1 ZINC000673479024 545284485 /nfs/dbraw/zinc/28/44/85/545284485.db2.gz ITHZGGNXHLLGGM-MRVPVSSYSA-N 0 2 255.274 0.715 20 30 CCEDLN C=CCN1CC[C@H](N(C)C(=O)c2n[nH]c(C)c2O)C1=O ZINC000684988312 545779009 /nfs/dbraw/zinc/77/90/09/545779009.db2.gz VHDBRGCFGOOQQD-VIFPVBQESA-N 0 2 278.312 0.283 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@@H](OC)CC2)CC1 ZINC000783019990 581334424 /nfs/dbraw/zinc/33/44/24/581334424.db2.gz HKFOFIFIAOOROS-OAHLLOKOSA-N 0 2 293.411 0.265 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738620682 581701065 /nfs/dbraw/zinc/70/10/65/581701065.db2.gz WFGPWWRGCPJSMF-SUNKGSAMSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000738620682 581701068 /nfs/dbraw/zinc/70/10/68/581701068.db2.gz WFGPWWRGCPJSMF-SUNKGSAMSA-N 0 2 296.371 0.771 20 30 CCEDLN Cn1cc(CCC(=O)C(C#N)=C([O-])c2[nH+]ccn2C)cn1 ZINC000770729782 581764939 /nfs/dbraw/zinc/76/49/39/581764939.db2.gz FUZKCFFXZJHSCD-NSHDSACASA-N 0 2 285.307 0.678 20 30 CCEDLN C[C@@H](C#N)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000758887616 581773581 /nfs/dbraw/zinc/77/35/81/581773581.db2.gz SCDHNDDMHVCPEC-YFKPBYRVSA-N 0 2 251.208 0.472 20 30 CCEDLN CN(C(=O)C[C@H]1SC(=N)NC1=O)C1(C#N)CCC1 ZINC000742578876 581786572 /nfs/dbraw/zinc/78/65/72/581786572.db2.gz SQYIXRMENYTUHU-SSDOTTSWSA-N 0 2 266.326 0.448 20 30 CCEDLN CN(C(=O)C[C@@H]1SC(=N)NC1=O)C1(C#N)CCC1 ZINC000742578877 581786868 /nfs/dbraw/zinc/78/68/68/581786868.db2.gz SQYIXRMENYTUHU-ZETCQYMHSA-N 0 2 266.326 0.448 20 30 CCEDLN C=CCSCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742593094 581787156 /nfs/dbraw/zinc/78/71/56/581787156.db2.gz JIDOCDHWZBVSAT-ZETCQYMHSA-N 0 2 273.383 0.578 20 30 CCEDLN CCc1nn(CC#N)c(=O)c(-c2nn[nH]n2)c1CC ZINC000736706141 581822608 /nfs/dbraw/zinc/82/26/08/581822608.db2.gz UNKONTXWIAFGAW-UHFFFAOYSA-N 0 2 259.273 0.072 20 30 CCEDLN C#CCCCC(=O)NS(=O)(=O)c1ccc(OC)nc1 ZINC000759832008 581826121 /nfs/dbraw/zinc/82/61/21/581826121.db2.gz NJXBYVJVKHJILF-UHFFFAOYSA-N 0 2 282.321 0.699 20 30 CCEDLN Cc1cc(=O)[nH]c(N=NC2CCS(=O)CC2)n1 ZINC000761792492 581920901 /nfs/dbraw/zinc/92/09/01/581920901.db2.gz LEXDSQKBTKMMHW-UHFFFAOYSA-N 0 2 254.315 0.801 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738605981 582065558 /nfs/dbraw/zinc/06/55/58/582065558.db2.gz ZBYNIVRLTDSXFV-WDEREUQCSA-N 0 2 282.344 0.431 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000738605981 582065560 /nfs/dbraw/zinc/06/55/60/582065560.db2.gz ZBYNIVRLTDSXFV-WDEREUQCSA-N 0 2 282.344 0.431 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(c2nc[nH]n2)CC1 ZINC000751425119 582079531 /nfs/dbraw/zinc/07/95/31/582079531.db2.gz FRBRSBDJEWPHOL-ZDUSSCGKSA-N 0 2 287.367 0.608 20 30 CCEDLN N#Cc1cc(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])ccc1F ZINC000300454200 602236261 /nfs/dbraw/zinc/23/62/61/602236261.db2.gz MAUAJMXELJPIPW-PWSUYJOCSA-N 0 2 264.256 0.717 20 30 CCEDLN N#Cc1cc(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])ccc1F ZINC000300454200 602236259 /nfs/dbraw/zinc/23/62/59/602236259.db2.gz MAUAJMXELJPIPW-PWSUYJOCSA-N 0 2 264.256 0.717 20 30 CCEDLN C#CC[N@@H+](CC)CC(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000825614852 613106690 /nfs/dbraw/zinc/10/66/90/613106690.db2.gz ZQOSUELYLUHRRQ-UHFFFAOYSA-N 0 2 281.337 0.664 20 30 CCEDLN C#CC[N@H+](CC)CC(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000825614852 613106691 /nfs/dbraw/zinc/10/66/91/613106691.db2.gz ZQOSUELYLUHRRQ-UHFFFAOYSA-N 0 2 281.337 0.664 20 30 CCEDLN C#CCO[N-]C(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CC(C)C ZINC000812784054 612992505 /nfs/dbraw/zinc/99/25/05/612992505.db2.gz SHWJOEDQKIOKPU-GFCCVEGCSA-N 0 2 292.339 0.164 20 30 CCEDLN C#CCO[N-]C(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CC(C)C ZINC000812784054 612992507 /nfs/dbraw/zinc/99/25/07/612992507.db2.gz SHWJOEDQKIOKPU-GFCCVEGCSA-N 0 2 292.339 0.164 20 30 CCEDLN C#CCCn1nc(CC)c(CC)c(-c2nn[nH]n2)c1=O ZINC000819697365 613064910 /nfs/dbraw/zinc/06/49/10/613064910.db2.gz BUGTZUYLXWJYNW-UHFFFAOYSA-N 0 2 272.312 0.572 20 30 CCEDLN C#C[C@H]1CCCCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000890647456 613154133 /nfs/dbraw/zinc/15/41/33/613154133.db2.gz FUNYURRWOIUBDF-DTWKUNHWSA-N 0 2 265.338 0.557 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(C(=O)[O-])n(C)c1 ZINC000825618880 613203207 /nfs/dbraw/zinc/20/32/07/613203207.db2.gz GNAZGRAHJOZRFE-NSHDSACASA-N 0 2 275.308 0.759 20 30 CCEDLN C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(C(=O)[O-])n(C)c1 ZINC000825618880 613203209 /nfs/dbraw/zinc/20/32/09/613203209.db2.gz GNAZGRAHJOZRFE-NSHDSACASA-N 0 2 275.308 0.759 20 30 CCEDLN C=CCC1(O)CCN(C(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000924431157 613457785 /nfs/dbraw/zinc/45/77/85/613457785.db2.gz OCBGHEHFXIIJKQ-SECBINFHSA-N 0 2 297.380 0.472 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823496031 613577843 /nfs/dbraw/zinc/57/78/43/613577843.db2.gz CLOKCLJZKYGXRF-RYUDHWBXSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000823496031 613577845 /nfs/dbraw/zinc/57/78/45/613577845.db2.gz CLOKCLJZKYGXRF-RYUDHWBXSA-N 0 2 299.371 0.378 20 30 CCEDLN C=CCN(C(=O)C[C@@H]1SC(=N)NC1=O)[C@H](C)COC ZINC000855371433 613605075 /nfs/dbraw/zinc/60/50/75/613605075.db2.gz BHLOSQZNNYTHAO-BDAKNGLRSA-N 0 2 285.369 0.592 20 30 CCEDLN C=CC[N@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852734388 613703288 /nfs/dbraw/zinc/70/32/88/613703288.db2.gz APBRVEJIJNWDFT-HTQZYQBOSA-N 0 2 280.246 0.769 20 30 CCEDLN C=CC[N@@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852734388 613703291 /nfs/dbraw/zinc/70/32/91/613703291.db2.gz APBRVEJIJNWDFT-HTQZYQBOSA-N 0 2 280.246 0.769 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909769140 613881846 /nfs/dbraw/zinc/88/18/46/613881846.db2.gz XMPOSJFDBOGZHD-ZYHUDNBSSA-N 0 2 293.323 0.218 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@H]1CCn2c[nH+]cc2C1)C(=O)[O-] ZINC000909767133 613882695 /nfs/dbraw/zinc/88/26/95/613882695.db2.gz MNVACEHMRSVDNM-JQWIXIFHSA-N 0 2 293.323 0.218 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)OCC1(C#N)COC1 ZINC000811048211 614164317 /nfs/dbraw/zinc/16/43/17/614164317.db2.gz CNTIBHCSXPUHKT-UHFFFAOYSA-N 0 2 294.229 0.527 20 30 CCEDLN CC1(C)CCC[C@@H](Cn2c(=O)[nH]cc(C#N)c2=O)O1 ZINC000882179621 614530638 /nfs/dbraw/zinc/53/06/38/614530638.db2.gz WGXKVELAUVIVON-JTQLQIEISA-N 0 2 263.297 0.756 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000820211776 614656254 /nfs/dbraw/zinc/65/62/54/614656254.db2.gz HFAZCZDOCHSNDS-AWEZNQCLSA-N 0 2 297.355 0.218 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000820211776 614656257 /nfs/dbraw/zinc/65/62/57/614656257.db2.gz HFAZCZDOCHSNDS-AWEZNQCLSA-N 0 2 297.355 0.218 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000820344011 615021181 /nfs/dbraw/zinc/02/11/81/615021181.db2.gz KLPHQELHEABERV-LLVKDONJSA-N 0 2 267.329 0.688 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000820344011 615021183 /nfs/dbraw/zinc/02/11/83/615021183.db2.gz KLPHQELHEABERV-LLVKDONJSA-N 0 2 267.329 0.688 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000820332749 615061502 /nfs/dbraw/zinc/06/15/02/615061502.db2.gz HTKKYKOJXCXHQO-RYUDHWBXSA-N 0 2 281.356 0.934 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000820332749 615061504 /nfs/dbraw/zinc/06/15/04/615061504.db2.gz HTKKYKOJXCXHQO-RYUDHWBXSA-N 0 2 281.356 0.934 20 30 CCEDLN C=CCCCCOC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000811009851 640959486 /nfs/dbraw/zinc/95/94/86/640959486.db2.gz CRQYAOWYLRJRKM-UHFFFAOYSA-N 0 2 276.296 0.971 20 30 CCEDLN C[C@H](O)CN(C)N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000841655299 642827445 /nfs/dbraw/zinc/82/74/45/642827445.db2.gz WWRBNYRDDXJBET-QMMMGPOBSA-N 0 2 253.258 0.947 20 30 CCEDLN C[C@@H](O)CN(C)N=Cc1cc([N+](=O)[O-])ccc1O ZINC000841651563 642827610 /nfs/dbraw/zinc/82/76/10/642827610.db2.gz HILCWSGSRGXMFC-MRVPVSSYSA-N 0 2 253.258 0.947 20 30 CCEDLN C[C@H]1C(=O)N(N=Cc2ccc([N+](=O)[O-])c(O)c2)C(=O)N1C ZINC000857216998 644482681 /nfs/dbraw/zinc/48/26/81/644482681.db2.gz IGDDINNOMJDCCK-ZETCQYMHSA-N 0 2 292.251 0.917 20 30 CCEDLN C[C@H](C#N)OCCn1cc(CNC(=O)C(F)(F)F)nn1 ZINC000881323092 647302637 /nfs/dbraw/zinc/30/26/37/647302637.db2.gz AHJIZKUHKRKTOY-SSDOTTSWSA-N 0 2 291.233 0.385 20 30 CCEDLN Cc1cccnc1CCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001163294823 802529230 /nfs/dbraw/zinc/52/92/30/802529230.db2.gz QTZUXMDUWLFWAO-UHFFFAOYSA-N 0 2 299.334 0.693 20 30 CCEDLN C=CCCCC(=O)N[C@@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001267747961 811737356 /nfs/dbraw/zinc/73/73/56/811737356.db2.gz IWICCRACIXXLLC-SNVBAGLBSA-N 0 2 279.344 0.557 20 30 CCEDLN Cc1nc(O[C@H]2CCN(CC#N)C2)c(F)c(=O)[nH]1 ZINC001226422914 805229375 /nfs/dbraw/zinc/22/93/75/805229375.db2.gz CMDSXTSYLSQDKV-QMMMGPOBSA-N 0 2 252.249 0.606 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cccc(C)c1 ZINC001256980115 808574766 /nfs/dbraw/zinc/57/47/66/808574766.db2.gz ZRUXUXWTYNGWMZ-LLVKDONJSA-N 0 2 282.321 0.729 20 30 CCEDLN C[C@@H]1CCC[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001262678145 809392091 /nfs/dbraw/zinc/39/20/91/809392091.db2.gz QATNWMQXBLZMNS-BDAKNGLRSA-N 0 2 262.313 0.936 20 30 CCEDLN O=[N+]([O-])c1ccc(O)c(/C=N/[C@H]2CCS(=O)(=O)C2)c1 ZINC000005273481 837423985 /nfs/dbraw/zinc/42/39/85/837423985.db2.gz DBGWHLJEVHVTNJ-DAVUEJTQSA-N 0 2 284.293 0.906 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCOC[C@@H]1C#N ZINC001183611188 844044180 /nfs/dbraw/zinc/04/41/80/844044180.db2.gz ZQRDTMBBLITOJB-STQMWFEESA-N 0 2 285.303 0.825 20 30 CCEDLN CCOC(=O)C(C#N)Nc1nc(C)nc(OC)c1C#N ZINC001170365960 837311125 /nfs/dbraw/zinc/31/11/25/837311125.db2.gz FRYPWSAAGPOZAS-VIFPVBQESA-N 0 2 275.268 0.532 20 30 CCEDLN CCOC(=O)[C@H](C#N)Nc1nc(C)nc(OC)c1C#N ZINC001170365960 837311134 /nfs/dbraw/zinc/31/11/34/837311134.db2.gz FRYPWSAAGPOZAS-VIFPVBQESA-N 0 2 275.268 0.532 20 30 CCEDLN C[N@@H+]1CCO[C@@H](C(=O)Nc2cc(C#N)c(F)cc2[O-])C1 ZINC001180759990 843281679 /nfs/dbraw/zinc/28/16/79/843281679.db2.gz DRCBZQVIAGXWGJ-GFCCVEGCSA-N 0 2 279.271 0.672 20 30 CCEDLN C[N@H+]1CCO[C@@H](C(=O)Nc2cc(C#N)c(F)cc2[O-])C1 ZINC001180759990 843281681 /nfs/dbraw/zinc/28/16/81/843281681.db2.gz DRCBZQVIAGXWGJ-GFCCVEGCSA-N 0 2 279.271 0.672 20 30 CCEDLN Cc1ccc(C(=NS(=O)(=O)c2ncc[nH]2)NO)nc1 ZINC001190748282 845487416 /nfs/dbraw/zinc/48/74/16/845487416.db2.gz YDPJCPARQRNLKD-UHFFFAOYSA-N 0 2 281.297 0.227 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cccn2nccc12 ZINC001193111899 845980865 /nfs/dbraw/zinc/98/08/65/845980865.db2.gz MNLVFJRFPYYILI-MRVPVSSYSA-N 0 2 250.283 0.988 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1ccc(C(N)=O)c(F)c1 ZINC001193160908 846009409 /nfs/dbraw/zinc/00/94/09/846009409.db2.gz KNTRYUKLKPMKLK-LURJTMIESA-N 0 2 271.273 0.578 20 30 CCEDLN Cc1cnc(NC(=O)c2cccc(C#N)c2O)c(=O)[nH]1 ZINC001193659775 846139668 /nfs/dbraw/zinc/13/96/68/846139668.db2.gz QNCTXJASUFFWAZ-UHFFFAOYSA-N 0 2 270.248 0.908 20 30 CCEDLN CCOC(=O)C(C#N)NS(=O)(=O)c1cc(C)ccn1 ZINC001198025586 847030314 /nfs/dbraw/zinc/03/03/14/847030314.db2.gz PLTFUZODUDPSQV-SECBINFHSA-N 0 2 283.309 0.124 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1cc(C)ccn1 ZINC001198025586 847030321 /nfs/dbraw/zinc/03/03/21/847030321.db2.gz PLTFUZODUDPSQV-SECBINFHSA-N 0 2 283.309 0.124 20 30 CCEDLN C=C(C)C[NH+]1C[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCCC[N@@H+]2C)C1 ZINC001047428874 851762367 /nfs/dbraw/zinc/76/23/67/851762367.db2.gz LKRTVTYUSWKSGZ-ILXRZTDVSA-N 0 2 295.427 0.550 20 30 CCEDLN COCC#CC[NH+]1CC[C@@H]1CNC(=O)C[N@H+](C)C(C)C ZINC001323358371 912290262 /nfs/dbraw/zinc/29/02/62/912290262.db2.gz SHRBQZOYFKKDGK-CQSZACIVSA-N 0 2 281.400 0.167 20 30 CCEDLN C=C(Cl)C[NH2+]C[C@@H](C)N(C)C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC001482269199 893719788 /nfs/dbraw/zinc/71/97/88/893719788.db2.gz LTAHVBFGFOEDHI-NEPJUHHUSA-N 0 2 289.807 0.506 20 30 CCEDLN CC(C)C#CC(=O)N(C)CC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001319993440 900913556 /nfs/dbraw/zinc/91/35/56/900913556.db2.gz AOKIURHBFKJRAE-UHFFFAOYSA-N 0 2 279.344 0.060 20 30 CCEDLN CC(C)C#CC(=O)N(C)CC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001319993440 900913561 /nfs/dbraw/zinc/91/35/61/900913561.db2.gz AOKIURHBFKJRAE-UHFFFAOYSA-N 0 2 279.344 0.060 20 30 CCEDLN C#CC[N@H+](C)CCCN(C)C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC001280821956 904156949 /nfs/dbraw/zinc/15/69/49/904156949.db2.gz IARVOVUNTPJKIW-AWEZNQCLSA-N 0 2 288.395 0.859 20 30 CCEDLN CCC(C)(C)OCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337891693 921301280 /nfs/dbraw/zinc/30/12/80/921301280.db2.gz DPDJLBFBJNNPNB-UHFFFAOYSA-N 0 2 280.328 0.562 20 30 CCEDLN N#Cc1cc(CNC(=O)C[C@H]2SC(=N)NC2=O)ccn1 ZINC001417753135 921592553 /nfs/dbraw/zinc/59/25/53/921592553.db2.gz BMEWBPMHBMODOZ-SECBINFHSA-N 0 2 289.320 0.126 20 30 CCEDLN N#Cc1ccc(F)c(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC001414461106 920330999 /nfs/dbraw/zinc/33/09/99/920330999.db2.gz VVJOPHXTQMVITH-UHFFFAOYSA-N 0 2 276.231 0.843 20 30 CCEDLN Cc1nn(C)cc1CCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC001342559851 923004948 /nfs/dbraw/zinc/00/49/48/923004948.db2.gz CBUKHUAYGRUUIO-LBPRGKRZSA-N 0 2 299.334 0.986 20 30 CCEDLN N#C[C@H](C(=O)c1cnn2c1OCCC2)c1ccncn1 ZINC001342691031 923053560 /nfs/dbraw/zinc/05/35/60/923053560.db2.gz FPDZPVMPNIJBQX-VIFPVBQESA-N 0 2 269.264 0.946 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CC1OCCCO1 ZINC001347202571 924398307 /nfs/dbraw/zinc/39/83/07/924398307.db2.gz DJYHEBFGVUBRGH-SECBINFHSA-N 0 2 277.280 0.465 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@@H]2CCSC2)c(C#N)c1=O ZINC001348127121 924599873 /nfs/dbraw/zinc/59/98/73/924599873.db2.gz OTMWTUUQLMNOHZ-ZETCQYMHSA-N 0 2 266.326 0.110 20 30 CCEDLN CSCCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354110646 926017235 /nfs/dbraw/zinc/01/72/35/926017235.db2.gz UVCMFYOIRXXJLR-UHFFFAOYSA-N 0 2 254.315 0.110 20 30 CCEDLN CCc1nc(C)c(CNc2[nH]c(=O)n(C)c(=O)c2C#N)o1 ZINC001413888789 926412480 /nfs/dbraw/zinc/41/24/80/926412480.db2.gz OVELVOGVHWVJIR-UHFFFAOYSA-N 0 2 289.295 0.416 20 30 CCEDLN N#CCc1cccc(NC(=O)CC2SC(=N)NC2=O)n1 ZINC001362842560 928560807 /nfs/dbraw/zinc/56/08/07/928560807.db2.gz QEKPHFQEAAXKID-QMMMGPOBSA-N 0 2 289.320 0.643 20 30 CCEDLN C=CCN1CCN(C[N@@H+](C)[C@@H](CC)C(=O)[O-])C1=O ZINC001588465386 958501543 /nfs/dbraw/zinc/50/15/43/958501543.db2.gz HLSTWAYEKSDYGA-JTQLQIEISA-N 0 2 255.318 0.663 20 30 CCEDLN C=CCN1CCN(C[N@H+](C)[C@@H](CC)C(=O)[O-])C1=O ZINC001588465386 958501553 /nfs/dbraw/zinc/50/15/53/958501553.db2.gz HLSTWAYEKSDYGA-JTQLQIEISA-N 0 2 255.318 0.663 20 30 CCEDLN C#C[C@H]([NH2+][C@@H](C(=O)[O-])c1cccnc1)[C@@H]1CCCO1 ZINC001588376697 983353244 /nfs/dbraw/zinc/35/32/44/983353244.db2.gz GFBRHWZMKWCSMV-RWMBFGLXSA-N 0 2 260.293 0.978 20 30 CCEDLN C#CCNC(=O)[C@H](C)[NH2+][C@H](C)c1ncc(C(=O)[O-])s1 ZINC001588479385 983519118 /nfs/dbraw/zinc/51/91/18/983519118.db2.gz LUGFTSMGMSDHMK-JGVFFNPUSA-N 0 2 281.337 0.630 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1C[C@@H](C)O[C@@H](C(=O)[O-])C1 ZINC001588562862 983643693 /nfs/dbraw/zinc/64/36/93/983643693.db2.gz JXNMOMHXNREGHK-VXGBXAGGSA-N 0 2 284.356 0.585 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1C[C@@H](C)O[C@@H](C(=O)[O-])C1 ZINC001588562862 983643696 /nfs/dbraw/zinc/64/36/96/983643696.db2.gz JXNMOMHXNREGHK-VXGBXAGGSA-N 0 2 284.356 0.585 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@@H+]1CCC[C@H](O)[C@H]1C(=O)[O-] ZINC001588563358 983645067 /nfs/dbraw/zinc/64/50/67/983645067.db2.gz RUYDCSKHDAAHDS-AAEUAGOBSA-N 0 2 284.356 0.321 20 30 CCEDLN C=C(C)CN(CC)C(=O)C[N@H+]1CCC[C@H](O)[C@H]1C(=O)[O-] ZINC001588563358 983645070 /nfs/dbraw/zinc/64/50/70/983645070.db2.gz RUYDCSKHDAAHDS-AAEUAGOBSA-N 0 2 284.356 0.321 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] ZINC001596299373 983723420 /nfs/dbraw/zinc/72/34/20/983723420.db2.gz DWQIBUAAPCSIFY-FZMZJTMJSA-N 0 2 297.355 0.313 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] ZINC001596299373 983723422 /nfs/dbraw/zinc/72/34/22/983723422.db2.gz DWQIBUAAPCSIFY-FZMZJTMJSA-N 0 2 297.355 0.313 20 30 CCEDLN C=C1CC(C)(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1 ZINC001588644092 983767952 /nfs/dbraw/zinc/76/79/52/983767952.db2.gz AYRWVYVHXPHYJC-SNVBAGLBSA-N 0 2 263.297 0.878 20 30 CCEDLN C=C1CC(C)(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1 ZINC001588644092 983767956 /nfs/dbraw/zinc/76/79/56/983767956.db2.gz AYRWVYVHXPHYJC-SNVBAGLBSA-N 0 2 263.297 0.878 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC001588731599 984009208 /nfs/dbraw/zinc/00/92/08/984009208.db2.gz LCTGOKASNLINNI-GHMZBOCLSA-N 0 2 266.301 0.008 20 30 CCEDLN C=CC[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC001588731599 984009213 /nfs/dbraw/zinc/00/92/13/984009213.db2.gz LCTGOKASNLINNI-GHMZBOCLSA-N 0 2 266.301 0.008 20 30 CCEDLN C=CC[C@@H]([NH2+][C@@H](C)c1nnnn1C1CC1)C(=O)[O-] ZINC001588745537 984052900 /nfs/dbraw/zinc/05/29/00/984052900.db2.gz KINJHYLBRPBSKK-IONNQARKSA-N 0 2 251.290 0.688 20 30 CCEDLN C=CC[C@H]([NH2+]Cc1noc2c1COCC2)C(=O)[O-] ZINC001588749819 984068021 /nfs/dbraw/zinc/06/80/21/984068021.db2.gz RAOKBBJQDOYROX-VIFPVBQESA-N 0 2 252.270 0.866 20 30 CCEDLN C=CCCC[C@@H](NC(=O)C[C@@H]([NH3+])C(F)F)C(=O)[O-] ZINC001588789636 984199918 /nfs/dbraw/zinc/19/99/18/984199918.db2.gz GWVRRRCNFRGCIR-HTQZYQBOSA-N 0 2 264.272 0.895 20 30 CCEDLN CC(=O)N[C@H]1CC[N@H+](Cc2cccc(C(=O)[O-])c2C#N)C1 ZINC001589121546 985396889 /nfs/dbraw/zinc/39/68/89/985396889.db2.gz ZWVIBWRZTCZBNJ-LBPRGKRZSA-N 0 2 287.319 0.967 20 30 CCEDLN CC(=O)N[C@H]1CC[N@@H+](Cc2cccc(C(=O)[O-])c2C#N)C1 ZINC001589121546 985396894 /nfs/dbraw/zinc/39/68/94/985396894.db2.gz ZWVIBWRZTCZBNJ-LBPRGKRZSA-N 0 2 287.319 0.967 20 30 CCEDLN CN(C)c1ccc(C#N)cc1C[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC001598307688 991275781 /nfs/dbraw/zinc/27/57/81/991275781.db2.gz GATCIHCWJRQSFU-AWEZNQCLSA-N 0 2 289.335 0.910 20 30 CCEDLN CN(C)c1ccc(C#N)cc1C[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC001598307688 991275788 /nfs/dbraw/zinc/27/57/88/991275788.db2.gz GATCIHCWJRQSFU-AWEZNQCLSA-N 0 2 289.335 0.910 20 30 CCEDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CCO[C@@H](C)C#N ZINC001598762091 995787800 /nfs/dbraw/zinc/78/78/00/995787800.db2.gz TYJLNLBMCBENQT-AXFHLTTASA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@H+]1CCO[C@@H](C)C#N ZINC001598762091 995787805 /nfs/dbraw/zinc/78/78/05/995787805.db2.gz TYJLNLBMCBENQT-AXFHLTTASA-N 0 2 284.312 0.253 20 30 CCEDLN Cn1nc(C(=O)N=c2[nH][nH]cc2C#N)cc1C1CC1 ZINC000601641947 362337320 /nfs/dbraw/zinc/33/73/20/362337320.db2.gz UBLGRWAZDSPTHP-UHFFFAOYSA-N 0 2 256.269 0.566 20 30 CCEDLN C[C@@H]1C[C@@H](C)[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)O1 ZINC000282259851 297239080 /nfs/dbraw/zinc/23/90/80/297239080.db2.gz WMCXHXVBNWPPGB-XSSZXYGBSA-N 0 2 259.269 0.905 20 30 CCEDLN C[C@@H](C(=O)Nc1ccnc2ccncc21)n1cnc(C#N)n1 ZINC000346643612 137296569 /nfs/dbraw/zinc/29/65/69/137296569.db2.gz UBWJPNUGIJPVHY-VIFPVBQESA-N 0 2 293.290 0.715 20 30 CCEDLN C[C@@H](OCC1CC1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000049137456 348443473 /nfs/dbraw/zinc/44/34/73/348443473.db2.gz DKSVVIYCJOVTMA-SSDOTTSWSA-N 0 2 259.269 0.907 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc(Cn2cncn2)cc1 ZINC000050223146 348470865 /nfs/dbraw/zinc/47/08/65/348470865.db2.gz KQPGWXKNAPRUHK-UHFFFAOYSA-N 0 2 284.279 0.117 20 30 CCEDLN N#Cc1nc(NC(=O)CN2CCCCC2=O)[nH]c1C#N ZINC000124719097 350106657 /nfs/dbraw/zinc/10/66/57/350106657.db2.gz KSEDWNXEABZSAD-UHFFFAOYSA-N 0 2 272.268 0.104 20 30 CCEDLN C=C(C)CN(CC)C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187642354 351549837 /nfs/dbraw/zinc/54/98/37/351549837.db2.gz SYOLPZDUQNBSNN-UHFFFAOYSA-N 0 2 256.331 0.615 20 30 CCEDLN C#C[C@H](CCC)NS(=O)(=O)NCC(F)(F)F ZINC000229959901 352098256 /nfs/dbraw/zinc/09/82/56/352098256.db2.gz FYPKDMUIGIBEBM-SSDOTTSWSA-N 0 2 258.265 0.775 20 30 CCEDLN C#CCN(C)C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277296621 353234986 /nfs/dbraw/zinc/23/49/86/353234986.db2.gz JLMXWPMMXJXNJL-UHFFFAOYSA-N 0 2 250.220 0.535 20 30 CCEDLN CN1CC[C@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CC1=O ZINC000557929781 291047663 /nfs/dbraw/zinc/04/76/63/291047663.db2.gz XFSKELOSDMHRKW-VIFPVBQESA-N 0 2 287.323 0.388 20 30 CCEDLN Cc1occc1C(=O)NCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000339078841 355483728 /nfs/dbraw/zinc/48/37/28/355483728.db2.gz KNXDCWGVYXAIHN-UHFFFAOYSA-N 0 2 298.262 0.423 20 30 CCEDLN Cc1cc(=NC(=O)[C@@H](C)n2cnc(C#N)n2)[nH]nc1C ZINC000341440231 355672148 /nfs/dbraw/zinc/67/21/48/355672148.db2.gz LTYHWFJTAZFJIK-SECBINFHSA-N 0 2 271.284 0.178 20 30 CCEDLN Cn1nccc1CCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000361387139 138033851 /nfs/dbraw/zinc/03/38/51/138033851.db2.gz TWIKNSVWLNIXCZ-UHFFFAOYSA-N 0 2 269.268 0.458 20 30 CCEDLN Cn1cc(C(=O)CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000359223005 356788947 /nfs/dbraw/zinc/78/89/47/356788947.db2.gz QEULNQFHWLBMJA-UHFFFAOYSA-N 0 2 297.278 0.488 20 30 CCEDLN C[C@H]1OCC[C@@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000408173210 357953095 /nfs/dbraw/zinc/95/30/95/357953095.db2.gz HJZCKQXKEJPHMR-APPZFPTMSA-N 0 2 260.297 0.944 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2CCc3ncncc3C2)[nH]c1C#N ZINC000592947154 359993051 /nfs/dbraw/zinc/99/30/51/359993051.db2.gz UNRAORKOXGAINC-QMMMGPOBSA-N 0 2 293.290 0.687 20 30 CCEDLN CC(C)(C)n1cnc(=NC(=O)N2CC(CC#N)C2)[nH]1 ZINC000596833453 360962991 /nfs/dbraw/zinc/96/29/91/360962991.db2.gz NZLQHPFVCZQYRP-UHFFFAOYSA-N 0 2 262.317 0.832 20 30 CCEDLN CCOCCOCCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000598662466 361475147 /nfs/dbraw/zinc/47/51/47/361475147.db2.gz GZPAJTJWKSGIHH-UHFFFAOYSA-N 0 2 291.311 0.925 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)[C@H]1CC[C@H]1C(N)=O ZINC000598733720 361501168 /nfs/dbraw/zinc/50/11/68/361501168.db2.gz CQFXFJQNOIIWQE-SFYZADRCSA-N 0 2 273.296 0.031 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N2CC[C@@](F)(C#N)C2)s1 ZINC000615823753 365096567 /nfs/dbraw/zinc/09/65/67/365096567.db2.gz YLEMYQUWPLFNJA-SNVBAGLBSA-N 0 2 269.305 0.008 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2ncc(C3CC3)o2)c1=O ZINC000566219550 291378187 /nfs/dbraw/zinc/37/81/87/291378187.db2.gz KSUPNPPFIPLLOE-UHFFFAOYSA-N 0 2 258.237 0.322 20 30 CCEDLN CO[C@@H](CC(C)C)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000566219323 291378456 /nfs/dbraw/zinc/37/84/56/291378456.db2.gz HWPUJLMAZHWRDN-JTQLQIEISA-N 0 2 251.286 0.469 20 30 CCEDLN C=CCCn1cc(C[N@H+]2C[C@@H](OC)C[C@]2(C)C(=O)[O-])nn1 ZINC000634695196 372141355 /nfs/dbraw/zinc/14/13/55/372141355.db2.gz QJAWWEQMGPBPPE-GXTWGEPZSA-N 0 2 294.355 0.918 20 30 CCEDLN C=CCCn1cc(C[N@@H+]2C[C@@H](OC)C[C@]2(C)C(=O)[O-])nn1 ZINC000634695196 372141358 /nfs/dbraw/zinc/14/13/58/372141358.db2.gz QJAWWEQMGPBPPE-GXTWGEPZSA-N 0 2 294.355 0.918 20 30 CCEDLN N#Cc1nc(NC(=O)c2ccc[nH]c2=O)[nH]c1C#N ZINC000026269004 388821745 /nfs/dbraw/zinc/82/17/45/388821745.db2.gz YCWOHPCBUYSNHO-UHFFFAOYSA-N 0 2 254.209 0.094 20 30 CCEDLN COC[C@](C)(C#N)NC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000358381739 389149496 /nfs/dbraw/zinc/14/94/96/389149496.db2.gz HREXMKYPDYWSIS-ZDUSSCGKSA-N 0 2 289.295 0.332 20 30 CCEDLN C=C(C)[C@@H](CC(=O)NCCCc1n[nH]c(=O)[nH]1)OCC ZINC000339690740 389137746 /nfs/dbraw/zinc/13/77/46/389137746.db2.gz ACYGDJMBOKNWBA-SNVBAGLBSA-N 0 2 282.344 0.930 20 30 CCEDLN C=CCn1c(SCc2nnnn2C(C)(C)C)n[n-]c1=[NH2+] ZINC000361572696 389219781 /nfs/dbraw/zinc/21/97/81/389219781.db2.gz FSPFNDGMHQAUNZ-UHFFFAOYSA-N 0 2 294.388 0.910 20 30 CCEDLN N#Cc1cccc(C#N)c1NCCc1nc(N)no1 ZINC000436398907 389975615 /nfs/dbraw/zinc/97/56/15/389975615.db2.gz BJZBBIAWUIISNA-UHFFFAOYSA-N 0 2 254.253 0.880 20 30 CCEDLN C=CCOC[C@H](NC(=O)C[C@@H](C)n1cc[nH+]c1)C(=O)[O-] ZINC000566345920 390596717 /nfs/dbraw/zinc/59/67/17/390596717.db2.gz ZIWUNTVCEGJJAI-MNOVXSKESA-N 0 2 281.312 0.606 20 30 CCEDLN N#C[C@@]1(NC(=O)c2cccc3[nH]nnc32)CCOC1 ZINC000527364862 390703597 /nfs/dbraw/zinc/70/35/97/390703597.db2.gz LXPFLBXYPOYWFH-LBPRGKRZSA-N 0 2 257.253 0.370 20 30 CCEDLN COc1cc(C(=O)N=c2[nH][nH]c(C)c2C#N)nn1C ZINC000357246695 144073556 /nfs/dbraw/zinc/07/35/56/144073556.db2.gz SPLYAAVPDZORHM-UHFFFAOYSA-N 0 2 260.257 0.006 20 30 CCEDLN NC(=O)[C@H]1CC[C@@H](C/N=C/c2cc([N+](=O)[O-])ccc2O)O1 ZINC000159838711 261195556 /nfs/dbraw/zinc/19/55/56/261195556.db2.gz PASGJSFKHHUFQA-HPUGKHBGSA-N 0 2 293.279 0.752 20 30 CCEDLN N#C[C@H]1COCCN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000272456848 263004746 /nfs/dbraw/zinc/00/47/46/263004746.db2.gz XAVSJVBQGFNGKX-VIFPVBQESA-N 0 2 277.236 0.665 20 30 CCEDLN Cn1cnnc1CNC(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000330819537 264047117 /nfs/dbraw/zinc/04/71/17/264047117.db2.gz PWGKTMWWVPGEIG-UHFFFAOYSA-N 0 2 295.372 0.912 20 30 CCEDLN C[C@H](C#N)CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000518947406 265240282 /nfs/dbraw/zinc/24/02/82/265240282.db2.gz DYYBULQYFXNEGB-ZCFIWIBFSA-N 0 2 273.252 0.325 20 30 CCEDLN C=C(C)COCCNC(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000119357128 267325024 /nfs/dbraw/zinc/32/50/24/267325024.db2.gz VQBTZVNQZXALDZ-UHFFFAOYSA-N 0 2 290.323 0.996 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1cccc2c1OCCO2 ZINC000057318389 330372504 /nfs/dbraw/zinc/37/25/04/330372504.db2.gz PJTQWPUSDPMPIQ-UHFFFAOYSA-N 0 2 261.237 0.248 20 30 CCEDLN N#CCC[C@@H](NC(=O)c1nc(=O)[nH][nH]1)c1ccccc1 ZINC000120996187 330394372 /nfs/dbraw/zinc/39/43/72/330394372.db2.gz VXVMOZVIMQMKMY-SNVBAGLBSA-N 0 2 271.280 0.873 20 30 CCEDLN C=CCNC(=O)NC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]1 ZINC000446082031 330844500 /nfs/dbraw/zinc/84/45/00/330844500.db2.gz XCFZEYYSBKKPPF-RXMQYKEDSA-N 0 2 271.302 0.003 20 30 CCEDLN CC[C@@H](CC#N)NC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000456003105 331182200 /nfs/dbraw/zinc/18/22/00/331182200.db2.gz DLAVCLBNOMMGJZ-VIFPVBQESA-N 0 2 262.317 0.850 20 30 CCEDLN C[N@@H+]1CCC[C@H]1C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000523675388 333337211 /nfs/dbraw/zinc/33/72/11/333337211.db2.gz ORPGSIDMRRFTPH-NSHDSACASA-N 0 2 250.346 0.185 20 30 CCEDLN C[C@H](CC#N)NC(=O)N=c1ncn(C(C)(C)C)[nH]1 ZINC000547523439 334098043 /nfs/dbraw/zinc/09/80/43/334098043.db2.gz QGNHOWNSDLBETC-MRVPVSSYSA-N 0 2 250.306 0.879 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CCC(=O)c3cccn32)c1C#N ZINC000576422691 335202092 /nfs/dbraw/zinc/20/20/92/335202092.db2.gz JGHSNMOKQZYRRJ-LLVKDONJSA-N 0 2 283.291 0.970 20 30 CCEDLN CO[C@H](CS(=O)(=O)Nc1ccn(CCC#N)n1)C1CC1 ZINC000576823397 335252110 /nfs/dbraw/zinc/25/21/10/335252110.db2.gz QTLQCGYYDCRKQP-LLVKDONJSA-N 0 2 298.368 0.963 20 30 CCEDLN Cc1ccnc2[nH]c([C@H](C#N)C(=O)CN3CCOCC3)nc21 ZINC000778652925 581162333 /nfs/dbraw/zinc/16/23/33/581162333.db2.gz XBYSMFJEZAGXPJ-LLVKDONJSA-N 0 2 299.334 0.775 20 30 CCEDLN N#Cc1ccc([C@@H](O)C(=O)OCc2n[nH]c(=O)[nH]2)cc1 ZINC000780205254 581222319 /nfs/dbraw/zinc/22/23/19/581222319.db2.gz KUPHJMHHSITNQB-SNVBAGLBSA-N 0 2 274.236 0.159 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C2(NC(=O)[O-])CCCC2)CC1 ZINC000738459896 581332989 /nfs/dbraw/zinc/33/29/89/581332989.db2.gz HBRIIKWIWNDMOA-UHFFFAOYSA-N 0 2 279.340 0.344 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@H](NC(=O)[O-])[C@@H](C)CC)CC1 ZINC000738460736 581333437 /nfs/dbraw/zinc/33/34/37/581333437.db2.gz NGUCNAFAJKVFPA-NWDGAFQWSA-N 0 2 281.356 0.446 20 30 CCEDLN C=CC[C@@H](C)NC(=O)NCC[NH+]1CCN(C(=O)[O-])CC1 ZINC000738488660 581358084 /nfs/dbraw/zinc/35/80/84/581358084.db2.gz LMXLBHYLICQXFS-LLVKDONJSA-N 0 2 284.360 0.546 20 30 CCEDLN C[C@@]1(C#N)CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000753156849 581530081 /nfs/dbraw/zinc/53/00/81/581530081.db2.gz SSXJPCQWOIZGGR-UFBFGSQYSA-N 0 2 280.353 0.695 20 30 CCEDLN COC(=O)NCCCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770865252 581775287 /nfs/dbraw/zinc/77/52/87/581775287.db2.gz DPMXVPFETHZXAQ-VIFPVBQESA-N 0 2 292.295 0.448 20 30 CCEDLN C#CCN(CC#CC)C(=O)C[C@H]1SC(=N)NC1=O ZINC000742713253 581793767 /nfs/dbraw/zinc/79/37/67/581793767.db2.gz VUFLPOKXBVRBCF-SECBINFHSA-N 0 2 263.322 0.028 20 30 CCEDLN CS(=O)(=O)CCNN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000733205707 581890881 /nfs/dbraw/zinc/89/08/81/581890881.db2.gz ILOLSKPOKHHVGT-UHFFFAOYSA-N 0 2 287.297 0.269 20 30 CCEDLN CCNC(=O)C[N@H+](C)[C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737124241 581910662 /nfs/dbraw/zinc/91/06/62/581910662.db2.gz IXVOWDKJMIGKDI-ZDUSSCGKSA-N 0 2 275.308 0.752 20 30 CCEDLN CCNC(=O)C[N@@H+](C)[C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737124241 581910664 /nfs/dbraw/zinc/91/06/64/581910664.db2.gz IXVOWDKJMIGKDI-ZDUSSCGKSA-N 0 2 275.308 0.752 20 30 CCEDLN C=CCNC(=O)[C@H](C)[NH+]1C[C@@H](C)N(C(=O)[O-])[C@H](C)C1 ZINC000738494773 582056203 /nfs/dbraw/zinc/05/62/03/582056203.db2.gz DTXNZJCFXQHCBA-MXWKQRLJSA-N 0 2 269.345 0.750 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000739085833 582101805 /nfs/dbraw/zinc/10/18/05/582101805.db2.gz DCNYOJCCKYJZND-UHFFFAOYSA-N 0 2 298.302 0.982 20 30 CCEDLN CC(=NN1CC(=O)N(C)C1=O)c1cc([N+](=O)[O-])ccc1O ZINC000768377617 582106051 /nfs/dbraw/zinc/10/60/51/582106051.db2.gz BUEWSIUIXHXNAD-UHFFFAOYSA-N 0 2 292.251 0.918 20 30 CCEDLN C[C@@H]1CC(N=C(O)CS(=O)(=O)C(C)(C)C)=NO1 ZINC000768488987 582107264 /nfs/dbraw/zinc/10/72/64/582107264.db2.gz LYQIPKLUYHUOLX-SSDOTTSWSA-N 0 2 262.331 0.438 20 30 CCEDLN N#Cc1cccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC000019400322 599777765 /nfs/dbraw/zinc/77/77/65/599777765.db2.gz NRDIKMOZXWCIPE-LBPRGKRZSA-N 0 2 284.275 0.707 20 30 CCEDLN N#Cc1cccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC000019400322 599777767 /nfs/dbraw/zinc/77/77/67/599777767.db2.gz NRDIKMOZXWCIPE-LBPRGKRZSA-N 0 2 284.275 0.707 20 30 CCEDLN C[C@@]1(C#N)CCC[N@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC000833551530 605419173 /nfs/dbraw/zinc/41/91/73/605419173.db2.gz NYLHHHYARSWTAY-ZDUSSCGKSA-N 0 2 277.328 0.531 20 30 CCEDLN C[C@@]1(C#N)CCC[N@@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC000833551530 605419176 /nfs/dbraw/zinc/41/91/76/605419176.db2.gz NYLHHHYARSWTAY-ZDUSSCGKSA-N 0 2 277.328 0.531 20 30 CCEDLN COc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000916625555 617271683 /nfs/dbraw/zinc/27/16/83/617271683.db2.gz LOPWWAAHZFCKAO-UHFFFAOYSA-N 0 2 296.670 0.483 20 30 CCEDLN C#CC[C@@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910048042 613041275 /nfs/dbraw/zinc/04/12/75/613041275.db2.gz CBOSAQXZOYOLIO-VHSXEESVSA-N 0 2 261.281 0.038 20 30 CCEDLN C#C[C@@H](CC)NC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000922525108 613083180 /nfs/dbraw/zinc/08/31/80/613083180.db2.gz JIVOHHHOIAQHLJ-ZJUUUORDSA-N 0 2 277.328 0.811 20 30 CCEDLN C#C[C@@H](NC(=O)C[C@@H]1SC(=N)NC1=O)C(C)(C)C ZINC000813778246 613092594 /nfs/dbraw/zinc/09/25/94/613092594.db2.gz UHFCJQMGAKEBBO-JGVFFNPUSA-N 0 2 267.354 0.707 20 30 CCEDLN C#C[C@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(C)C ZINC000799047357 613134098 /nfs/dbraw/zinc/13/40/98/613134098.db2.gz VNYLUKKTTIDMCZ-JGVFFNPUSA-N 0 2 253.327 0.317 20 30 CCEDLN C#C[C@H](NC(=O)C[C@H]1SC(=N)NC1=O)C1CCOCC1 ZINC000856111201 613134175 /nfs/dbraw/zinc/13/41/75/613134175.db2.gz OAGFHCUELRRTQH-VHSXEESVSA-N 0 2 295.364 0.087 20 30 CCEDLN C=C(C)CONC(=O)[C@@H]1[C@H]2CC[C@]3(COC(=O)[C@H]13)O2 ZINC000862133263 613353767 /nfs/dbraw/zinc/35/37/67/613353767.db2.gz WBIKCSHJUILHFW-ORXSELOVSA-N 0 2 267.281 0.331 20 30 CCEDLN C=CC[C@@H]1CCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000862542584 613407975 /nfs/dbraw/zinc/40/79/75/613407975.db2.gz UMIFDABGCOSQLM-BDAKNGLRSA-N 0 2 267.354 0.967 20 30 CCEDLN C=CCC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCOCC1 ZINC000855686070 613457466 /nfs/dbraw/zinc/45/74/66/613457466.db2.gz SEJFLOWVDIIACZ-SECBINFHSA-N 0 2 297.380 0.784 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825681629 613646898 /nfs/dbraw/zinc/64/68/98/613646898.db2.gz DYJSMXWICWZWOI-CYBMUJFWSA-N 0 2 270.304 0.686 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000825681629 613646899 /nfs/dbraw/zinc/64/68/99/613646899.db2.gz DYJSMXWICWZWOI-CYBMUJFWSA-N 0 2 270.304 0.686 20 30 CCEDLN C=CCOC[C@H](NC(=O)C(C)(C)n1c[nH+]c(C)c1)C(=O)[O-] ZINC000909770961 613882280 /nfs/dbraw/zinc/88/22/80/613882280.db2.gz JWBHCHNXYURXBM-NSHDSACASA-N 0 2 295.339 0.699 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1cnc(OC)s1)C(=O)[O-] ZINC000901812003 613882825 /nfs/dbraw/zinc/88/28/25/613882825.db2.gz YKUWSVVTUDJMJE-VIFPVBQESA-N 0 2 272.326 0.897 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000817771976 614180359 /nfs/dbraw/zinc/18/03/59/614180359.db2.gz APWXAXYEWORKNN-BXKDBHETSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)[C@H](C)C(=O)[O-] ZINC000817771976 614180362 /nfs/dbraw/zinc/18/03/62/614180362.db2.gz APWXAXYEWORKNN-BXKDBHETSA-N 0 2 255.318 0.446 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000823678845 614286700 /nfs/dbraw/zinc/28/67/00/614286700.db2.gz WFGPWWRGCPJSMF-MJVIPROJSA-N 0 2 296.371 0.771 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000823678845 614286701 /nfs/dbraw/zinc/28/67/01/614286701.db2.gz WFGPWWRGCPJSMF-MJVIPROJSA-N 0 2 296.371 0.771 20 30 CCEDLN CN1CCC[C@H]([NH2+][C@@H](C(=O)[O-])c2ccc(C#N)cc2)C1=O ZINC000830935332 616208416 /nfs/dbraw/zinc/20/84/16/616208416.db2.gz WFWBMLACQIJHCF-QWHCGFSZSA-N 0 2 287.319 0.894 20 30 CCEDLN COC(=O)C[C@H](C)C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000122498496 616683134 /nfs/dbraw/zinc/68/31/34/616683134.db2.gz TWKUWLPIEPTKAK-IUCAKERBSA-N 0 2 277.280 0.511 20 30 CCEDLN C[C@H](O)CN(C)N=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000841650199 625302441 /nfs/dbraw/zinc/30/24/41/625302441.db2.gz DODASGPWCIRQGJ-QMMMGPOBSA-N 0 2 253.258 0.947 20 30 CCEDLN CCC[C@H](C#N)NS(=O)(=O)N=S(C)(C)=O ZINC000903095181 634535375 /nfs/dbraw/zinc/53/53/75/634535375.db2.gz LRMKJGWVZHRKHP-SSDOTTSWSA-N 0 2 253.349 0.241 20 30 CCEDLN N#C[C@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000928225673 631703677 /nfs/dbraw/zinc/70/36/77/631703677.db2.gz GLRHYRQSOFCXLO-SFYZADRCSA-N 0 2 266.326 0.305 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)C(F)C(F)(F)F ZINC000816759245 641216067 /nfs/dbraw/zinc/21/60/67/641216067.db2.gz IZMADOFVJWBKJA-UHNVWZDZSA-N 0 2 258.171 0.383 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)[C@H](F)C(F)(F)F ZINC000816759245 641216073 /nfs/dbraw/zinc/21/60/73/641216073.db2.gz IZMADOFVJWBKJA-UHNVWZDZSA-N 0 2 258.171 0.383 20 30 CCEDLN C=C1O[C@H](C)C(=O)C1Oc1c(C(=O)OC)nc[nH]c1=O ZINC001233757724 806116312 /nfs/dbraw/zinc/11/63/12/806116312.db2.gz GPJKVYMDMRXJRE-RXMQYKEDSA-N 0 2 280.236 0.567 20 30 CCEDLN COC(=O)c1nc[nH]c(=O)c1OC1=C(C)O[C@H](C)C1=O ZINC001233757724 806116315 /nfs/dbraw/zinc/11/63/15/806116315.db2.gz GPJKVYMDMRXJRE-RXMQYKEDSA-N 0 2 280.236 0.567 20 30 CCEDLN C=C(C)CCC(=O)N(C)C[C@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001234604706 806283428 /nfs/dbraw/zinc/28/34/28/806283428.db2.gz UEJWXVLWGREEOA-LLVKDONJSA-N 0 2 293.371 0.899 20 30 CCEDLN CC#CC[N@@H+](CC)[C@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001152835879 800559402 /nfs/dbraw/zinc/55/94/02/800559402.db2.gz YRLOMGXOHRSEAC-SNVBAGLBSA-N 0 2 278.356 0.887 20 30 CCEDLN CC#CC[N@H+](CC)[C@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001152835879 800559403 /nfs/dbraw/zinc/55/94/03/800559403.db2.gz YRLOMGXOHRSEAC-SNVBAGLBSA-N 0 2 278.356 0.887 20 30 CCEDLN N#C[C@@H]1CN(C(=O)c2c[nH]c3cnccc23)CCO1 ZINC001153007537 800580380 /nfs/dbraw/zinc/58/03/80/800580380.db2.gz LTTVMKXHYHOFNN-SECBINFHSA-N 0 2 256.265 0.927 20 30 CCEDLN C=CCn1cc(C(=O)N[C@@H](C)c2nn(C)cc2O)nn1 ZINC001158304704 801616656 /nfs/dbraw/zinc/61/66/56/801616656.db2.gz DCMHZPIIPXSARY-QMMMGPOBSA-N 0 2 276.300 0.394 20 30 CCEDLN C#C[C@@H](Oc1[nH]c(=O)nc2ncsc21)C(=O)OCC ZINC001227610952 805372848 /nfs/dbraw/zinc/37/28/48/805372848.db2.gz NGRBRRHTVYNAFD-ZCFIWIBFSA-N 0 2 279.277 0.736 20 30 CCEDLN C=C(C)C(=O)OC[C@@H](C)Oc1[nH]c(=O)nc2ncn(C)c21 ZINC001228677092 805469394 /nfs/dbraw/zinc/46/93/94/805469394.db2.gz NPOCDNYTUMCQLI-MRVPVSSYSA-N 0 2 292.295 0.956 20 30 CCEDLN CC1=C(Oc2[nH]c(=O)[nH]c(=O)c2F)C(=O)[C@@H](C)O1 ZINC001229119674 805505577 /nfs/dbraw/zinc/50/55/77/805505577.db2.gz MPJBJHVUYRWVRU-GSVOUGTGSA-N 0 2 256.189 0.625 20 30 CCEDLN C=C1O[C@H](C)C(=O)C1Oc1[nH]c(=O)[nH]c(=O)c1F ZINC001229119674 805505579 /nfs/dbraw/zinc/50/55/79/805505579.db2.gz MPJBJHVUYRWVRU-GSVOUGTGSA-N 0 2 256.189 0.625 20 30 CCEDLN N#CCCCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC001252181963 807799017 /nfs/dbraw/zinc/79/90/17/807799017.db2.gz CSTCDKSXOMUWCQ-SSDOTTSWSA-N 0 2 254.315 0.353 20 30 CCEDLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccnc(C#N)c1 ZINC001260105424 808851792 /nfs/dbraw/zinc/85/17/92/808851792.db2.gz WQWHRVDUMHSCJL-UHFFFAOYSA-N 0 2 291.336 0.526 20 30 CCEDLN C#CC[NH2+]CCN(CC)C(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC001268477441 812633429 /nfs/dbraw/zinc/63/34/29/812633429.db2.gz OMEWPSGPBMSHLU-CHWSQXEVSA-N 0 2 274.368 0.595 20 30 CCEDLN CC1=C(Oc2[nH]c(=O)[nH]c(=O)c2F)C(=O)[C@H](C)O1 ZINC001229119675 814918535 /nfs/dbraw/zinc/91/85/35/814918535.db2.gz MPJBJHVUYRWVRU-VKHMYHEASA-N 0 2 256.189 0.625 20 30 CCEDLN C=C1O[C@@H](C)C(=O)C1Oc1[nH]c(=O)[nH]c(=O)c1F ZINC001229119675 814918541 /nfs/dbraw/zinc/91/85/41/814918541.db2.gz MPJBJHVUYRWVRU-VKHMYHEASA-N 0 2 256.189 0.625 20 30 CCEDLN C=C[C@@H](C)[C@@H](C)C(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113229041 837062631 /nfs/dbraw/zinc/06/26/31/837062631.db2.gz BQVLUFPRGPVDGM-GHMZBOCLSA-N 0 2 293.371 0.613 20 30 CCEDLN Cc1ncc(CO)c(C(=O)Nc2nnccc2C#N)c1O ZINC001147833063 840694767 /nfs/dbraw/zinc/69/47/67/840694767.db2.gz CQJRLBLVMQBAJN-UHFFFAOYSA-N 0 2 285.263 0.502 20 30 CCEDLN C=CCCC[N@H+]1C[C@@H](O)[C@H](NC(=O)CCc2[nH]cc[nH+]2)C1 ZINC001192581104 845878355 /nfs/dbraw/zinc/87/83/55/845878355.db2.gz SLDQUUYLKHREKO-CHWSQXEVSA-N 0 2 292.383 0.470 20 30 CCEDLN N#C[C@H]1CN(S(=O)(=O)c2cnccc2Cl)CCC1=O ZINC001192877327 845919562 /nfs/dbraw/zinc/91/95/62/845919562.db2.gz XCTMLDVZDMYRIE-QMMMGPOBSA-N 0 2 299.739 0.838 20 30 CCEDLN COc1cc(NS(=O)(=O)CC#N)cc(C(N)=O)c1 ZINC001192986074 845945616 /nfs/dbraw/zinc/94/56/16/845945616.db2.gz UBWOKUPUELTGPT-UHFFFAOYSA-N 0 2 269.282 0.059 20 30 CCEDLN C[C@@H](C#N)S(=O)(=O)Nc1cnn(C2CCOCC2)c1 ZINC001193105700 845979300 /nfs/dbraw/zinc/97/93/00/845979300.db2.gz ZXSNWTDCBZXQKG-VIFPVBQESA-N 0 2 284.341 0.888 20 30 CCEDLN CCc1cc2ncc(NS(=O)(=O)[C@H](C)C#N)cn2n1 ZINC001193112220 845980461 /nfs/dbraw/zinc/98/04/61/845980461.db2.gz PCVAGDMYZHGQRX-MRVPVSSYSA-N 0 2 279.325 0.945 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1cnc2nccn2c1 ZINC001193111858 845980639 /nfs/dbraw/zinc/98/06/39/845980639.db2.gz MGLNTSMMUGBERY-SSDOTTSWSA-N 0 2 251.271 0.383 20 30 CCEDLN CCN=c1ncc(N)cn1C(=O)c1cccc(C#N)c1O ZINC001193642918 846134873 /nfs/dbraw/zinc/13/48/73/846134873.db2.gz SFUAAUOZULQTOT-UHFFFAOYSA-N 0 2 283.291 0.652 20 30 CCEDLN CCOc1cc(N)n(C(=O)c2cccc(C#N)c2O)c(=N)n1 ZINC001193643114 846135542 /nfs/dbraw/zinc/13/55/42/846135542.db2.gz WNMKCGRDCGKMFG-UHFFFAOYSA-N 0 2 299.290 0.609 20 30 CCEDLN C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001050866695 853467318 /nfs/dbraw/zinc/46/73/18/853467318.db2.gz ZQJOGAJTCFXTQB-NSHDSACASA-N 0 2 294.355 0.430 20 30 CCEDLN C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001050866695 853467322 /nfs/dbraw/zinc/46/73/22/853467322.db2.gz ZQJOGAJTCFXTQB-NSHDSACASA-N 0 2 294.355 0.430 20 30 CCEDLN CCOc1ccccc1Cn1c(=O)[nH]cc(C#N)c1=O ZINC001364614257 899007325 /nfs/dbraw/zinc/00/73/25/899007325.db2.gz BKGKRWSCJCBCJX-UHFFFAOYSA-N 0 2 271.276 0.855 20 30 CCEDLN CC#CC[N@H+](C)CCCNC(=O)Cc1[nH]c[nH+]c1C ZINC001490275809 900589735 /nfs/dbraw/zinc/58/97/35/900589735.db2.gz HRFDSVPHYUBUOS-UHFFFAOYSA-N 0 2 262.357 0.722 20 30 CCEDLN COCC(COC)S(=O)(=O)Nc1cccc(CC#N)n1 ZINC001413457975 902961838 /nfs/dbraw/zinc/96/18/38/902961838.db2.gz LPHGVTOUPNEGQX-UHFFFAOYSA-N 0 2 299.352 0.551 20 30 CCEDLN CCN(CC(C)(C)C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337178761 921209076 /nfs/dbraw/zinc/20/90/76/921209076.db2.gz IFHQHDRWIXBZDL-UHFFFAOYSA-N 0 2 264.329 0.818 20 30 CCEDLN CC[N@H+](CC#Cc1ccccc1)CCNC(=O)c1nc[nH]n1 ZINC001317487691 908491627 /nfs/dbraw/zinc/49/16/27/908491627.db2.gz CJDURRIOHBCDTB-UHFFFAOYSA-N 0 2 297.362 0.908 20 30 CCEDLN N#CCN1CC[C@@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001318333577 909713953 /nfs/dbraw/zinc/71/39/53/909713953.db2.gz GDCHOIWJWXVRRF-RNFRBKRXSA-N 0 2 253.199 0.601 20 30 CCEDLN N#CCN1CC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001318333577 909713961 /nfs/dbraw/zinc/71/39/61/909713961.db2.gz GDCHOIWJWXVRRF-RNFRBKRXSA-N 0 2 253.199 0.601 20 30 CCEDLN O=C(CC#Cc1ccccc1)OCc1n[nH]c(=O)[nH]1 ZINC001319797074 910296753 /nfs/dbraw/zinc/29/67/53/910296753.db2.gz NOKDYSKUBCVSHG-UHFFFAOYSA-N 0 2 257.249 0.995 20 30 CCEDLN C[C@H](C[N@H+](C)Cc1n[nH]c(=O)[n-]1)NC(=O)C#CC(C)(C)C ZINC001322156482 911685547 /nfs/dbraw/zinc/68/55/47/911685547.db2.gz JYRBOENJGVEMHX-SNVBAGLBSA-N 0 2 293.371 0.496 20 30 CCEDLN C[C@H](C[N@@H+](C)Cc1n[nH]c(=O)[n-]1)NC(=O)C#CC(C)(C)C ZINC001322156482 911685570 /nfs/dbraw/zinc/68/55/70/911685570.db2.gz JYRBOENJGVEMHX-SNVBAGLBSA-N 0 2 293.371 0.496 20 30 CCEDLN N#CCN(Cc1cc(=O)n2[nH]c(N)nc2n1)C1CCCC1 ZINC001328896511 915505429 /nfs/dbraw/zinc/50/54/29/915505429.db2.gz LOTLBPISMHPPKQ-UHFFFAOYSA-N 0 2 287.327 0.268 20 30 CCEDLN N#C[C@@H](C(=O)c1cnn2c1OCCC2)c1ccncn1 ZINC001342691018 923053727 /nfs/dbraw/zinc/05/37/27/923053727.db2.gz FPDZPVMPNIJBQX-SECBINFHSA-N 0 2 269.264 0.946 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CC1(C)COC1 ZINC001342895283 923126185 /nfs/dbraw/zinc/12/61/85/923126185.db2.gz OTWAYGXJMPVVGL-VIFPVBQESA-N 0 2 261.281 0.738 20 30 CCEDLN N#CC(C(=O)c1cc2n(n1)CCCO2)c1ccncn1 ZINC001344037563 923536278 /nfs/dbraw/zinc/53/62/78/923536278.db2.gz WKSGIIMMZCKDEY-VIFPVBQESA-N 0 2 269.264 0.946 20 30 CCEDLN N#C[C@H](C(=O)c1cc2n(n1)CCCO2)c1ccncn1 ZINC001344037563 923536285 /nfs/dbraw/zinc/53/62/85/923536285.db2.gz WKSGIIMMZCKDEY-VIFPVBQESA-N 0 2 269.264 0.946 20 30 CCEDLN COCCn1cc(C(=O)C(C#N)c2cccc(F)n2)nn1 ZINC001347576255 924484384 /nfs/dbraw/zinc/48/43/84/924484384.db2.gz VOKDAEVVOIKVLR-VIFPVBQESA-N 0 2 289.270 0.949 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC=C(F)C2)c(C#N)c1=O ZINC001348073130 924589304 /nfs/dbraw/zinc/58/93/04/924589304.db2.gz IQEXTAMNNCBGAY-UHFFFAOYSA-N 0 2 250.233 0.009 20 30 CCEDLN C=CC[C@@H](NC(=O)NCC[N@@H+]1CCOC(C)(C)C1)C(=O)[O-] ZINC001354039820 925992466 /nfs/dbraw/zinc/99/24/66/925992466.db2.gz RDTCOOCFXSJYHM-LLVKDONJSA-N 0 2 299.371 0.426 20 30 CCEDLN C=CC[C@@H](NC(=O)NCC[N@H+]1CCOC(C)(C)C1)C(=O)[O-] ZINC001354039820 925992472 /nfs/dbraw/zinc/99/24/72/925992472.db2.gz RDTCOOCFXSJYHM-LLVKDONJSA-N 0 2 299.371 0.426 20 30 CCEDLN N#CC(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1ccccn1 ZINC001356131026 926347474 /nfs/dbraw/zinc/34/74/74/926347474.db2.gz IINKBJWAHTWNKS-IEBDPFPHSA-N 0 2 259.265 0.291 20 30 CCEDLN Cc1nc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)cs1 ZINC001413879203 926753824 /nfs/dbraw/zinc/75/38/24/926753824.db2.gz NAIIAWDOBSCBJR-UHFFFAOYSA-N 0 2 277.309 0.322 20 30 CCEDLN C[C@H](NC(=O)c1cc(C#N)ccn1)c1nn(C)cc1O ZINC001363668519 929469376 /nfs/dbraw/zinc/46/93/76/929469376.db2.gz UFENANCEOHGCMH-QMMMGPOBSA-N 0 2 271.280 0.883 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2CCCc3cccnc32)c(C#N)c1=O ZINC001363762707 929553383 /nfs/dbraw/zinc/55/33/83/929553383.db2.gz NIFQWOBDFMWJLZ-LLVKDONJSA-N 0 2 297.318 0.830 20 30 CCEDLN Cc1cccc([C@H]([NH2+]CC(=O)NCCC#N)C(=O)[O-])c1 ZINC001594399369 958826854 /nfs/dbraw/zinc/82/68/54/958826854.db2.gz NNVHGFUYXILPST-ZDUSSCGKSA-N 0 2 275.308 0.740 20 30 CCEDLN C=C(Cl)C[N@H+]1C[C@H](NC(=O)CNC(=O)[O-])CC[C@H]1C ZINC001573338594 962877391 /nfs/dbraw/zinc/87/73/91/962877391.db2.gz FCQGGNQWIAYLQT-NXEZZACHSA-N 0 2 289.763 0.976 20 30 CCEDLN C=C(Cl)C[N@@H+]1C[C@H](NC(=O)CNC(=O)[O-])CC[C@H]1C ZINC001573338594 962877396 /nfs/dbraw/zinc/87/73/96/962877396.db2.gz FCQGGNQWIAYLQT-NXEZZACHSA-N 0 2 289.763 0.976 20 30 CCEDLN CCC[N@H+](CC(=O)[O-])[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC001603666641 974037896 /nfs/dbraw/zinc/03/78/96/974037896.db2.gz LKPGOVBCOZCFNO-CYBMUJFWSA-N 0 2 275.308 0.881 20 30 CCEDLN CCC[N@@H+](CC(=O)[O-])[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC001603666641 974037905 /nfs/dbraw/zinc/03/79/05/974037905.db2.gz LKPGOVBCOZCFNO-CYBMUJFWSA-N 0 2 275.308 0.881 20 30 CCEDLN C=C(CCC(=O)[O-])C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC001588623579 983728967 /nfs/dbraw/zinc/72/89/67/983728967.db2.gz SYFLASAZMMPSRZ-SNVBAGLBSA-N 0 2 263.297 0.735 20 30 CCEDLN C=CCOC[C@@H](NC(=O)C[NH+]1CC(C)(C)C1)C(=O)[O-] ZINC001588853561 984384416 /nfs/dbraw/zinc/38/44/16/984384416.db2.gz ALBWKFZHEWICFV-SNVBAGLBSA-N 0 2 270.329 0.100 20 30 CCEDLN C[C@H]1[C@H](C(=O)[O-])CC[N@@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168704 998651270 /nfs/dbraw/zinc/65/12/70/998651270.db2.gz XKAWCENJTDMKKO-DTWKUNHWSA-N 0 2 295.368 0.770 20 30 CCEDLN C[C@H]1[C@H](C(=O)[O-])CC[N@H+]1Cn1nc(CC#N)n(C)c1=S ZINC001594168704 998651275 /nfs/dbraw/zinc/65/12/75/998651275.db2.gz XKAWCENJTDMKKO-DTWKUNHWSA-N 0 2 295.368 0.770 20 30 CCEDLN COc1ccnc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000116442267 349870060 /nfs/dbraw/zinc/87/00/60/349870060.db2.gz DYEMKAFSFFCASN-UHFFFAOYSA-N 0 2 268.236 0.809 20 30 CCEDLN N#Cc1nc(NC(=O)CC2CCOCC2)[nH]c1C#N ZINC000117412269 349885591 /nfs/dbraw/zinc/88/55/91/349885591.db2.gz FAGCAKCJINCMBM-UHFFFAOYSA-N 0 2 259.269 0.908 20 30 CCEDLN Cn1ncc2c1C[C@@H](C(=O)N=c1[nH][nH]cc1C#N)CC2 ZINC000601639299 362335861 /nfs/dbraw/zinc/33/58/61/362335861.db2.gz NLENMYHRQOKUBV-QMMMGPOBSA-N 0 2 270.296 0.180 20 30 CCEDLN C[C@@]1(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)CCOC1 ZINC000408173061 137846185 /nfs/dbraw/zinc/84/61/85/137846185.db2.gz FCKZSYXXGIGNOA-CYBMUJFWSA-N 0 2 260.297 0.946 20 30 CCEDLN CC[C@H](O)CNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000344383182 137191762 /nfs/dbraw/zinc/19/17/62/137191762.db2.gz OYPSTUBCJCAJJE-QMMMGPOBSA-N 0 2 281.337 0.881 20 30 CCEDLN CN(Cc1cccc(C#N)c1)C(=O)c1nccnc1C(N)=O ZINC000344745550 137210776 /nfs/dbraw/zinc/21/07/76/137210776.db2.gz GUGUCFRFEBBTJB-UHFFFAOYSA-N 0 2 295.302 0.719 20 30 CCEDLN COC1CN(C(=O)c2cc(C#N)c(SC)[nH]c2=O)C1 ZINC000345244028 137240998 /nfs/dbraw/zinc/24/09/98/137240998.db2.gz DYJKEXPQRFXWFP-UHFFFAOYSA-N 0 2 279.321 0.852 20 30 CCEDLN N#Cc1nc(NC(=O)[C@H]2COc3ccccc3O2)[nH]c1C#N ZINC000045580592 348338671 /nfs/dbraw/zinc/33/86/71/348338671.db2.gz XZACIMFDAGQJER-GFCCVEGCSA-N 0 2 295.258 0.932 20 30 CCEDLN CCN(CC)S(=O)(=O)Nc1nn(C)cc1C#N ZINC000134979431 350381353 /nfs/dbraw/zinc/38/13/53/350381353.db2.gz JBAZSECURJKYHN-UHFFFAOYSA-N 0 2 257.319 0.290 20 30 CCEDLN COC(=O)[C@H]1CC[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000287746900 353665111 /nfs/dbraw/zinc/66/51/11/353665111.db2.gz WUUBWPICMBKVDO-RQJHMYQMSA-N 0 2 273.252 0.291 20 30 CCEDLN N#Cc1cc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)ncn1 ZINC000557688887 291042722 /nfs/dbraw/zinc/04/27/22/291042722.db2.gz YVCPVPYSOZLDRT-QMMMGPOBSA-N 0 2 271.284 0.556 20 30 CCEDLN C[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C#N)c1 ZINC000360319134 356990962 /nfs/dbraw/zinc/99/09/62/356990962.db2.gz WWPWSVFQJBWWSK-MRVPVSSYSA-N 0 2 271.280 0.802 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(CCC#N)C(C)C)s1 ZINC000544741843 358549908 /nfs/dbraw/zinc/54/99/08/358549908.db2.gz FAKVPBSWTUXKJB-UHFFFAOYSA-N 0 2 267.358 0.695 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CCOCC2CCCC2)c1=O ZINC000580310960 359081980 /nfs/dbraw/zinc/08/19/80/359081980.db2.gz PURRAFYWYRIJCH-UHFFFAOYSA-N 0 2 263.297 0.615 20 30 CCEDLN N#CCc1cccc(C(=O)N=c2cc(C(N)=O)[nH][nH]2)c1 ZINC000610872417 363624565 /nfs/dbraw/zinc/62/45/65/363624565.db2.gz VTKKOASPAWOYQM-UHFFFAOYSA-N 0 2 269.264 0.249 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)Nc2ncc(C#N)s2)o1 ZINC000588944128 359351155 /nfs/dbraw/zinc/35/11/55/359351155.db2.gz FRCHOIKWXSFIFP-UHFFFAOYSA-N 0 2 280.290 0.702 20 30 CCEDLN COCCCOCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000598662671 361474623 /nfs/dbraw/zinc/47/46/23/361474623.db2.gz TVTNCHUALOBKNV-UHFFFAOYSA-N 0 2 277.284 0.535 20 30 CCEDLN CO[C@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)C1CCC1 ZINC000598663785 361475230 /nfs/dbraw/zinc/47/52/30/361475230.db2.gz REJYBUUWLGUDET-JTQLQIEISA-N 0 2 259.269 0.907 20 30 CCEDLN N#C[C@]1(F)CCN(C(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000615824662 365097276 /nfs/dbraw/zinc/09/72/76/365097276.db2.gz BXLALKSHGVZSPT-SECBINFHSA-N 0 2 271.277 0.067 20 30 CCEDLN CC(C)(O)CONC(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000281304681 195189321 /nfs/dbraw/zinc/18/93/21/195189321.db2.gz ZBGLSXUTJHCSCJ-UHFFFAOYSA-N 0 2 291.307 0.107 20 30 CCEDLN CCOC(=O)NCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000031287900 388830613 /nfs/dbraw/zinc/83/06/13/388830613.db2.gz WIOWUOIQRXGJIO-UHFFFAOYSA-N 0 2 276.256 0.228 20 30 CCEDLN C#CCONC(=O)CNC(=O)c1ccccc1OCC ZINC000291155886 388917982 /nfs/dbraw/zinc/91/79/82/388917982.db2.gz BVMRQESVTPFCJM-UHFFFAOYSA-N 0 2 276.292 0.496 20 30 CCEDLN C[C@@H](CC#N)NC(=O)[C@@H]1CC(c2cccnc2)=NO1 ZINC000190719327 388997861 /nfs/dbraw/zinc/99/78/61/388997861.db2.gz PBONFKMCZPMKKT-CABZTGNLSA-N 0 2 258.281 0.993 20 30 CCEDLN C#CCN(Cc1n[nH]c(=O)[nH]1)Cc1ccc(F)cc1 ZINC000092618176 389031074 /nfs/dbraw/zinc/03/10/74/389031074.db2.gz RXGIWGJGKLKICN-UHFFFAOYSA-N 0 2 260.272 0.873 20 30 CCEDLN CCNC(=O)C1CN(C(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000329936037 389212345 /nfs/dbraw/zinc/21/23/45/389212345.db2.gz RIFCSRRFEYOIAT-UHFFFAOYSA-N 0 2 285.329 0.037 20 30 CCEDLN CC(C)[C@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000264731189 389350965 /nfs/dbraw/zinc/35/09/65/389350965.db2.gz HZWMCULOLDRUBO-VIFPVBQESA-N 0 2 287.279 0.714 20 30 CCEDLN COC(=O)[C@@H](C)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000349753332 389430167 /nfs/dbraw/zinc/43/01/67/389430167.db2.gz CGNFUSDYFKSFKJ-ZCFIWIBFSA-N 0 2 295.320 0.672 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H](C)C(=O)OC(C)(C)C)c1C#N ZINC000414258483 389609674 /nfs/dbraw/zinc/60/96/74/389609674.db2.gz MBCXFMSIWBRBID-SSDOTTSWSA-N 0 2 278.312 0.928 20 30 CCEDLN N#Cc1nnc2ccccc2c1NCc1n[nH]c(=O)[nH]1 ZINC000392479308 389774656 /nfs/dbraw/zinc/77/46/56/389774656.db2.gz XUERXHUUHBQMEB-UHFFFAOYSA-N 0 2 267.252 0.937 20 30 CCEDLN C=C(C)[C@H]1OCC[C@H]1C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000429271338 389747720 /nfs/dbraw/zinc/74/77/20/389747720.db2.gz ABMFXJJXOYEVHP-MWLCHTKSSA-N 0 2 280.328 0.540 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc(-n3ccnn3)c2)c1C#N ZINC000431460545 389860029 /nfs/dbraw/zinc/86/00/29/389860029.db2.gz WKUXRSFUCBRINV-UHFFFAOYSA-N 0 2 293.290 0.845 20 30 CCEDLN C=CCCCN(C)C(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651580942 411901648 /nfs/dbraw/zinc/90/16/48/411901648.db2.gz ANATXBAQYOIYNM-UHFFFAOYSA-N 0 2 279.344 0.644 20 30 CCEDLN N#C[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)C1CCCCC1 ZINC000185796861 262071425 /nfs/dbraw/zinc/07/14/25/262071425.db2.gz XPTBNDHTBPUGLA-SECBINFHSA-N 0 2 295.368 0.779 20 30 CCEDLN O=C(CNC(=O)[C@H](F)C(F)(F)F)NCC(F)(F)F ZINC000277524364 263041582 /nfs/dbraw/zinc/04/15/82/263041582.db2.gz UEKJKLJGJAZEDO-BYPYZUCNSA-N 0 2 284.131 0.682 20 30 CCEDLN O=C(CNC(=O)C(F)C(F)(F)F)NCC(F)(F)F ZINC000277524364 263041583 /nfs/dbraw/zinc/04/15/83/263041583.db2.gz UEKJKLJGJAZEDO-BYPYZUCNSA-N 0 2 284.131 0.682 20 30 CCEDLN CC[C@H](CC#N)NS(=O)(=O)NCC(F)(F)F ZINC000126941711 264238515 /nfs/dbraw/zinc/23/85/15/264238515.db2.gz SQVGKWDEPYMLJK-ZCFIWIBFSA-N 0 2 259.253 0.665 20 30 CCEDLN CCN(C[C@@H](C)C#N)S(=O)(=O)NCC(F)(F)F ZINC000126926894 264239140 /nfs/dbraw/zinc/23/91/40/264239140.db2.gz XVJJISPLKYOZHC-ZETCQYMHSA-N 0 2 273.280 0.865 20 30 CCEDLN C=C[C@@H](CO)NC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000356868381 266198307 /nfs/dbraw/zinc/19/83/07/266198307.db2.gz BBQVODYEVLRNDY-JTQLQIEISA-N 0 2 291.282 0.994 20 30 CCEDLN N#CCC[C@H](C#N)C[NH2+]C[C@@H]1CCC[N@H+]1CCCO ZINC000583381458 327335188 /nfs/dbraw/zinc/33/51/88/327335188.db2.gz LQTRODIVWYQPAW-KGLIPLIRSA-N 0 2 264.373 0.866 20 30 CCEDLN C=CC[C@@H](CO)CNc1nc(C(=O)OCC)co1 ZINC000418916677 329700886 /nfs/dbraw/zinc/70/08/86/329700886.db2.gz HJGSGXCVMRENBU-SECBINFHSA-N 0 2 254.286 0.870 20 30 CCEDLN C=CC[C@H](CO)CNC(=O)N=c1cc(C)c(C)n[nH]1 ZINC000537098835 330399124 /nfs/dbraw/zinc/39/91/24/330399124.db2.gz XVMRKFXTTNGPEX-NSHDSACASA-N 0 2 264.329 0.821 20 30 CCEDLN C[N@@H+]1CCC[C@@H]1C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000523675387 333337113 /nfs/dbraw/zinc/33/71/13/333337113.db2.gz ORPGSIDMRRFTPH-LLVKDONJSA-N 0 2 250.346 0.185 20 30 CCEDLN N#Cc1cnc(NCCCc2n[nH]c(=O)[nH]2)c(F)c1 ZINC000413177350 534826767 /nfs/dbraw/zinc/82/67/67/534826767.db2.gz VVYANXOSCBMXPH-UHFFFAOYSA-N 0 2 262.248 0.961 20 30 CCEDLN CC(=NNc1nnc(C)c(=O)[nH]1)c1cc(C)nn1C ZINC000788964374 581129464 /nfs/dbraw/zinc/12/94/64/581129464.db2.gz DOYKQBVUXSCHCE-UHFFFAOYSA-N 0 2 261.289 0.764 20 30 CCEDLN C=CCOc1cccnc1C(=O)NN1CCCC1=O ZINC000780702074 581241295 /nfs/dbraw/zinc/24/12/95/581241295.db2.gz OHWOQVIDVUPQDO-UHFFFAOYSA-N 0 2 261.281 0.914 20 30 CCEDLN CCNc1nc(NCC)[nH]c(=NN=C2C(=O)OC[C@H]2C)n1 ZINC000794863073 581389566 /nfs/dbraw/zinc/38/95/66/581389566.db2.gz CRBUMTVBTFFXAK-SSDOTTSWSA-N 0 2 293.331 0.696 20 30 CCEDLN CCNc1nc(=NN=C2C(=O)OC[C@H]2C)nc(NCC)[nH]1 ZINC000794863073 581389567 /nfs/dbraw/zinc/38/95/67/581389567.db2.gz CRBUMTVBTFFXAK-SSDOTTSWSA-N 0 2 293.331 0.696 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)O[C@@H](C)CC#N ZINC000733711979 581520881 /nfs/dbraw/zinc/52/08/81/581520881.db2.gz QUDYXWBKMHTZHA-QMMMGPOBSA-N 0 2 274.280 0.719 20 30 CCEDLN Cc1nnc(NN=Cc2cnc3ccccn23)[nH]c1=O ZINC000755525695 581544147 /nfs/dbraw/zinc/54/41/47/581544147.db2.gz XAKLFDPFUFQTLS-UHFFFAOYSA-N 0 2 269.268 0.979 20 30 CCEDLN N#Cc1nc(NC(=O)C2(C(=O)NC3CC3)CCC2)[nH]c1C#N ZINC000729522703 581602226 /nfs/dbraw/zinc/60/22/26/581602226.db2.gz YQNHKJOTOJXDIL-UHFFFAOYSA-N 0 2 298.306 0.540 20 30 CCEDLN C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](CC(C)C)CC1 ZINC000730271188 581688904 /nfs/dbraw/zinc/68/89/04/581688904.db2.gz OCLBANHEWZASJI-HNNXBMFYSA-N 0 2 277.412 0.884 20 30 CCEDLN N#Cc1cccc(CNC(=O)C[C@H]2SC(=N)NC2=O)c1 ZINC000745427367 581875718 /nfs/dbraw/zinc/87/57/18/581875718.db2.gz IFQNJFPBZUPKEF-SNVBAGLBSA-N 0 2 288.332 0.731 20 30 CCEDLN N#Cc1nc(NC(=O)CNCC(F)(F)F)[nH]c1C#N ZINC000733358615 581902555 /nfs/dbraw/zinc/90/25/55/581902555.db2.gz BULNSSCYXKLHDP-UHFFFAOYSA-N 0 2 272.190 0.243 20 30 CCEDLN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cnn(CC#N)c1 ZINC000747407810 581939397 /nfs/dbraw/zinc/93/93/97/581939397.db2.gz VCCXCAWWSFTWAB-UHFFFAOYSA-N 0 2 280.313 0.547 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1ccnc(-n2cc[nH+]c2)c1 ZINC000773980256 581951193 /nfs/dbraw/zinc/95/11/93/581951193.db2.gz PONOTDRECRTPSF-GFCCVEGCSA-N 0 2 295.302 0.892 20 30 CCEDLN C=CCCC[C@H](C)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000776016401 582049396 /nfs/dbraw/zinc/04/93/96/582049396.db2.gz QWCOZMGNTGCCSP-JTQLQIEISA-N 0 2 289.339 0.932 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](NC(=O)[O-])C1)C1CC1 ZINC000738596092 582064403 /nfs/dbraw/zinc/06/44/03/582064403.db2.gz FVJCEWWBPQDAKM-ZWNOBZJWSA-N 0 2 280.328 0.137 20 30 CCEDLN C[C@](C#N)(NC(=O)C[N@H+]1CC[C@@H](NC(=O)[O-])C1)C1CC1 ZINC000738596092 582064405 /nfs/dbraw/zinc/06/44/05/582064405.db2.gz FVJCEWWBPQDAKM-ZWNOBZJWSA-N 0 2 280.328 0.137 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738768150 582075061 /nfs/dbraw/zinc/07/50/61/582075061.db2.gz WAYFLPGUDAWLFW-MFKMUULPSA-N 0 2 282.344 0.383 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H](NC(=O)[O-])C1 ZINC000738768150 582075063 /nfs/dbraw/zinc/07/50/63/582075063.db2.gz WAYFLPGUDAWLFW-MFKMUULPSA-N 0 2 282.344 0.383 20 30 CCEDLN C[C@H](C(=O)[O-])N(C)c1[nH+]cnc2c1cnn2CCC#N ZINC000817784602 597126173 /nfs/dbraw/zinc/12/61/73/597126173.db2.gz ANQYXCCPLRNLGA-MRVPVSSYSA-N 0 2 274.284 0.649 20 30 CCEDLN C#C[C@@H](C)NC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000923218665 613080360 /nfs/dbraw/zinc/08/03/60/613080360.db2.gz WONWVUHJVHCZQR-RKDXNWHRSA-N 0 2 263.301 0.421 20 30 CCEDLN C#CCC1(NC(=O)C[C@H]2SC(=N)NC2=O)CCC1 ZINC000886790175 612968723 /nfs/dbraw/zinc/96/87/23/612968723.db2.gz UIAPCUBPENFRFD-MRVPVSSYSA-N 0 2 265.338 0.605 20 30 CCEDLN C#CCONC(=O)CSCC(=O)OC(C)(C)C ZINC000812782341 612992186 /nfs/dbraw/zinc/99/21/86/612992186.db2.gz RCWZEFGPNZGOAP-UHFFFAOYSA-N 0 2 259.327 0.742 20 30 CCEDLN C#CCO[C@H](C)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843876878 612999384 /nfs/dbraw/zinc/99/93/84/612999384.db2.gz ASCMJCBHOFEXDP-NXEZZACHSA-N 0 2 278.312 0.255 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cn1 ZINC000833368844 613183678 /nfs/dbraw/zinc/18/36/78/613183678.db2.gz VSMXQFIWYVRJRU-LBPRGKRZSA-N 0 2 284.275 0.212 20 30 CCEDLN C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1 ZINC000833368844 613183680 /nfs/dbraw/zinc/18/36/80/613183680.db2.gz VSMXQFIWYVRJRU-LBPRGKRZSA-N 0 2 284.275 0.212 20 30 CCEDLN C#CCNC(=O)C1CCN(c2[nH+]cccc2C(=O)[O-])CC1 ZINC000843034717 613323441 /nfs/dbraw/zinc/32/34/41/613323441.db2.gz CHKZZILJDCFVFJ-UHFFFAOYSA-N 0 2 287.319 0.746 20 30 CCEDLN C#CCNC(=O)C1CCN(c2ccc(C(=O)[O-])c[nH+]2)CC1 ZINC000843036246 613323505 /nfs/dbraw/zinc/32/35/05/613323505.db2.gz NYBOFELSBKVFAH-UHFFFAOYSA-N 0 2 287.319 0.746 20 30 CCEDLN C=C(C)C[C@H](NC(=O)CCc1c[nH+]cn1C)C(=O)[O-] ZINC000910292568 613358740 /nfs/dbraw/zinc/35/87/40/613358740.db2.gz RKULKVOPENGXAE-NSHDSACASA-N 0 2 265.313 0.888 20 30 CCEDLN C=CCOC[C@@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000811486148 613881731 /nfs/dbraw/zinc/88/17/31/613881731.db2.gz JXFLHLRJHNVFNJ-RNFRBKRXSA-N 0 2 287.209 0.747 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C(=O)OC ZINC000811486148 613881732 /nfs/dbraw/zinc/88/17/32/613881732.db2.gz JXFLHLRJHNVFNJ-RNFRBKRXSA-N 0 2 287.209 0.747 20 30 CCEDLN C=CCOC[C@@H]([NH2+]Cc1cnc(OC)s1)C(=O)[O-] ZINC000901812002 613882045 /nfs/dbraw/zinc/88/20/45/613882045.db2.gz YKUWSVVTUDJMJE-SECBINFHSA-N 0 2 272.326 0.897 20 30 CCEDLN CC(C)OCCCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000842284791 614012719 /nfs/dbraw/zinc/01/27/19/614012719.db2.gz LOGNYQOHCOPMDE-GMTAPVOTSA-N 0 2 297.311 0.292 20 30 CCEDLN CCS(=O)(CC)=NS(=O)(=O)N[C@@H](C)C#N ZINC000903096337 615357899 /nfs/dbraw/zinc/35/78/99/615357899.db2.gz YLQLCVPVUFOGKG-ZETCQYMHSA-N 0 2 253.349 0.241 20 30 CCEDLN CCn1nc(C)c(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)n1 ZINC000815988011 615650571 /nfs/dbraw/zinc/65/05/71/615650571.db2.gz WTJMDZUTYAQDNY-SECBINFHSA-N 0 2 286.295 0.545 20 30 CCEDLN CN(CC#N)[C@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC000971569751 616041224 /nfs/dbraw/zinc/04/12/24/616041224.db2.gz CYFXZUSSAAVOCT-JGVFFNPUSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(CC#N)[C@H]1CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC000971569751 616041225 /nfs/dbraw/zinc/04/12/25/616041225.db2.gz CYFXZUSSAAVOCT-JGVFFNPUSA-N 0 2 267.226 0.943 20 30 CCEDLN N#Cc1ccc2c(c1)N(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])CC(=O)N2 ZINC000841255068 631958189 /nfs/dbraw/zinc/95/81/89/631958189.db2.gz ZRYKSKSBMJUPNT-PSASIEDQSA-N 0 2 286.247 0.509 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CCCC3(CCC3)O2)c1=O ZINC000901567051 634260305 /nfs/dbraw/zinc/26/03/05/634260305.db2.gz XPRLLLIGPAIHAU-LLVKDONJSA-N 0 2 275.308 0.900 20 30 CCEDLN N#CCC1(CNC(=O)C[C@H]2SC(=N)NC2=O)CC1 ZINC000797768662 640467427 /nfs/dbraw/zinc/46/74/27/640467427.db2.gz QVVWSOFOIJSZGO-SSDOTTSWSA-N 0 2 266.326 0.353 20 30 CCEDLN O=C1NC(=O)C(=NNc2cc(F)cc(F)c2)C(=O)N1 ZINC000814220224 641060324 /nfs/dbraw/zinc/06/03/24/641060324.db2.gz VASBFYCHFSTYLR-UHFFFAOYSA-N 0 2 268.179 0.099 20 30 CCEDLN Cc1cc2ccccc2[nH]c1=NN=C1C(=O)NC(=O)NC1=O ZINC000814226665 641061585 /nfs/dbraw/zinc/06/15/85/641061585.db2.gz ZSFDSKMZWLPREZ-UHFFFAOYSA-N 0 2 297.274 0.677 20 30 CCEDLN O=C(N[C@@H]1CCCN(O)C1=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000816754062 641209191 /nfs/dbraw/zinc/20/91/91/641209191.db2.gz VWJGEWWBSWRIRP-SECBINFHSA-N 0 2 295.251 0.410 20 30 CCEDLN C[C@@H]1CCc2[nH]ncc2[C@H]1C(=O)N[C@@H]1CCN(O)C1=O ZINC000820120473 641458555 /nfs/dbraw/zinc/45/85/55/641458555.db2.gz OSQOIRMJSSAHAN-ONOSFVFSSA-N 0 2 278.312 0.182 20 30 CCEDLN C[C@@H](CC(=O)[N-]S(=O)(=O)CCCC#N)n1cc[nH+]c1 ZINC000845502813 643323768 /nfs/dbraw/zinc/32/37/68/643323768.db2.gz OVIXESXMKFYDHD-JTQLQIEISA-N 0 2 284.341 0.584 20 30 CCEDLN C=CCCC(=O)N(C)C[C@H]1CCN1Cc1n[nH]c(=O)[nH]1 ZINC001231170245 805743728 /nfs/dbraw/zinc/74/37/28/805743728.db2.gz NZBZZRNLGIMPND-SNVBAGLBSA-N 0 2 279.344 0.509 20 30 CCEDLN CN(Cc1ccoc1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120888182 798955781 /nfs/dbraw/zinc/95/57/81/798955781.db2.gz BSLWDHYEVKTLDL-UHFFFAOYSA-N 0 2 260.253 0.175 20 30 CCEDLN O=C1C=C2C[N@@H+](CC3C(=O)N=CNC3=O)CC[C@H]2S1 ZINC001140471234 799913156 /nfs/dbraw/zinc/91/31/56/799913156.db2.gz XSGZHWOAIOAECL-SECBINFHSA-N 0 2 279.321 0.662 20 30 CCEDLN N#Cc1nccnc1NCCNC(=O)C(F)(F)F ZINC001156199052 801128643 /nfs/dbraw/zinc/12/86/43/801128643.db2.gz CADKJKRZJMRIGB-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN C=CCS(=O)(=O)Nc1c(Cl)nccc1C(N)=O ZINC001259922356 808804181 /nfs/dbraw/zinc/80/41/81/808804181.db2.gz CFUFCXSTEHFLLR-UHFFFAOYSA-N 0 2 275.717 0.762 20 30 CCEDLN COCCS(=O)(=O)Nc1c(C#N)cnn1C(C)C ZINC001259966093 808829738 /nfs/dbraw/zinc/82/97/38/808829738.db2.gz JPPUSZNEABLKEY-UHFFFAOYSA-N 0 2 272.330 0.724 20 30 CCEDLN C#C[C@@H](Oc1nc(OC)cc(=O)[nH]1)C(=O)OCC ZINC001228919113 805489891 /nfs/dbraw/zinc/48/98/91/805489891.db2.gz VOWFYHVUUSELCW-SSDOTTSWSA-N 0 2 252.226 0.135 20 30 CCEDLN N#CCN1CC[C@H](Oc2cc(O)cc(O)c2[N+](=O)[O-])C1 ZINC001228971900 805494608 /nfs/dbraw/zinc/49/46/08/805494608.db2.gz SPBCUGIQUWXGEX-VIFPVBQESA-N 0 2 279.252 0.983 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cccc(C)c1 ZINC001256980116 808575532 /nfs/dbraw/zinc/57/55/32/808575532.db2.gz ZRUXUXWTYNGWMZ-NSHDSACASA-N 0 2 282.321 0.729 20 30 CCEDLN CC(C)CS(=O)(=O)Nc1c(C#N)cnc2ccnn21 ZINC001259878099 808790309 /nfs/dbraw/zinc/79/03/09/808790309.db2.gz DLHAJKQPWXSQLE-UHFFFAOYSA-N 0 2 279.325 0.999 20 30 CCEDLN CC#CC[N@@H+]1CC[C@H]1CN(C)C(=O)C[NH+]1CC[C@@H](C)C1 ZINC001263812177 809575502 /nfs/dbraw/zinc/57/55/02/809575502.db2.gz IOKYGWXMELIXLK-CABCVRRESA-N 0 2 277.412 0.884 20 30 CCEDLN C=CC[NH+]1C[C@@H]2CCN(C(=O)[C@@H]3C[N@@H+](C)CCO3)[C@@H]2C1 ZINC001075644774 812781070 /nfs/dbraw/zinc/78/10/70/812781070.db2.gz AIGBTYFFWUTDGU-MJBXVCDLSA-N 0 2 279.384 0.036 20 30 CCEDLN CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)C(F)C(F)(F)F ZINC001212303446 817359846 /nfs/dbraw/zinc/35/98/46/817359846.db2.gz DYLKSVFDCADXSP-BWZBUEFSSA-N 0 2 283.225 0.226 20 30 CCEDLN CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)[C@@H](F)C(F)(F)F ZINC001212303446 817359855 /nfs/dbraw/zinc/35/98/55/817359855.db2.gz DYLKSVFDCADXSP-BWZBUEFSSA-N 0 2 283.225 0.226 20 30 CCEDLN C[C@@H](C#N)C(=O)NC1(CNC(=O)c2[nH]ncc2F)CCC1 ZINC001064432322 820200988 /nfs/dbraw/zinc/20/09/88/820200988.db2.gz ZHDSKMBRUQMJOO-QMMMGPOBSA-N 0 2 293.302 0.477 20 30 CCEDLN C[NH+](C)c1ccc(NC(=N[O-])c2nonc2N)cc1 ZINC001174875862 842216139 /nfs/dbraw/zinc/21/61/39/842216139.db2.gz SEQZFZGEQOBOFM-UHFFFAOYSA-N 0 2 262.273 0.966 20 30 CCEDLN Cc1cnn2cc(NS(=O)(=O)CC#N)cnc12 ZINC001192939097 845943467 /nfs/dbraw/zinc/94/34/67/845943467.db2.gz LCAVZLGUCSYLPR-UHFFFAOYSA-N 0 2 251.271 0.303 20 30 CCEDLN COC(=O)c1ccc(F)c(NS(=O)(=O)CC#N)c1 ZINC001192980081 845962522 /nfs/dbraw/zinc/96/25/22/845962522.db2.gz BNYIBIRUUNSFOT-UHFFFAOYSA-N 0 2 272.257 0.878 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ccc2c(c1)NC(=O)C2=O ZINC001193158975 846007624 /nfs/dbraw/zinc/00/76/24/846007624.db2.gz XPMGVGQBPWCKTD-ZCFIWIBFSA-N 0 2 279.277 0.475 20 30 CCEDLN C[C@H](C#N)S(=O)(=O)Nc1ccc(C(N)=O)c(F)c1 ZINC001193160909 846009878 /nfs/dbraw/zinc/00/98/78/846009878.db2.gz KNTRYUKLKPMKLK-ZCFIWIBFSA-N 0 2 271.273 0.578 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(O)cc1 ZINC001195825047 846635365 /nfs/dbraw/zinc/63/53/65/846635365.db2.gz KWTFAYRKUWFHIM-JTQLQIEISA-N 0 2 284.293 0.126 20 30 CCEDLN N#Cc1cnc(NS(=O)(=O)Cc2cccnc2)cn1 ZINC001197416445 846906975 /nfs/dbraw/zinc/90/69/75/846906975.db2.gz MKCDWNGOKYTQII-UHFFFAOYSA-N 0 2 275.293 0.685 20 30 CCEDLN Cc1ccc(S(=O)(=O)Nc2cnn(C)c2C#N)cn1 ZINC001198277281 847078155 /nfs/dbraw/zinc/07/81/55/847078155.db2.gz ITUHPVFCNBEONV-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN Cn1cc(C(=O)[O-])cc1C=NNCCCn1cc[nH+]c1 ZINC000901261463 851661563 /nfs/dbraw/zinc/66/15/63/851661563.db2.gz JJWONVKKRIFPCW-UHFFFAOYSA-N 0 2 275.312 0.934 20 30 CCEDLN C=C(C)C[N@H+]1CC[C@@H](NC(=O)CCc2[nH]cc[nH+]2)[C@@H](O)C1 ZINC001099804005 854999727 /nfs/dbraw/zinc/99/97/27/854999727.db2.gz GNQFRKDORZKBSJ-OLZOCXBDSA-N 0 2 292.383 0.470 20 30 CCEDLN C[C@@H](CNC(=O)C(F)C(F)(F)F)N(C)CC#N ZINC001485305203 896948774 /nfs/dbraw/zinc/94/87/74/896948774.db2.gz ASKHSQDHRQAJII-BQBZGAKWSA-N 0 2 255.215 0.847 20 30 CCEDLN C[C@@H](CNC(=O)[C@H](F)C(F)(F)F)N(C)CC#N ZINC001485305203 896948794 /nfs/dbraw/zinc/94/87/94/896948794.db2.gz ASKHSQDHRQAJII-BQBZGAKWSA-N 0 2 255.215 0.847 20 30 CCEDLN C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1([NH+](C)C)CCC1 ZINC001032443318 897575372 /nfs/dbraw/zinc/57/53/72/897575372.db2.gz SDMCLWGZLJBMKN-STQMWFEESA-N 0 2 263.385 0.942 20 30 CCEDLN C=CC[N@H+]1C[C@@H](NC(=O)C2([NH+](C)C)CCC2)[C@H](OC)C1 ZINC001212403623 897863877 /nfs/dbraw/zinc/86/38/77/897863877.db2.gz OSFOZRFPJMZYOW-CHWSQXEVSA-N 0 2 281.400 0.472 20 30 CCEDLN CCOC(=O)c1ccc(NS(=O)(=O)[C@@H](C)C#N)cn1 ZINC001193106468 900031964 /nfs/dbraw/zinc/03/19/64/900031964.db2.gz GCNXQWNBIBILPA-QMMMGPOBSA-N 0 2 283.309 0.912 20 30 CCEDLN CC(C)C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC001321683911 911447176 /nfs/dbraw/zinc/44/71/76/911447176.db2.gz VIKLGJBRJRZGON-BENRWUELSA-N 0 2 251.286 0.285 20 30 CCEDLN CC[C@H]1CC[C@H](C)N1c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001339648755 921785576 /nfs/dbraw/zinc/78/55/76/921785576.db2.gz KMPOEPVQSDNDBF-IUCAKERBSA-N 0 2 262.313 0.713 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(NC(=O)C(F)C(F)(F)F)C1 ZINC001416031492 920898684 /nfs/dbraw/zinc/89/86/84/920898684.db2.gz PTLFKOYSBFNXAT-IYSWYEEDSA-N 0 2 281.209 0.373 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC(NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001416031492 920898698 /nfs/dbraw/zinc/89/86/98/920898698.db2.gz PTLFKOYSBFNXAT-IYSWYEEDSA-N 0 2 281.209 0.373 20 30 CCEDLN Cn1c(=O)[nH]c(NCCCCC2CC2)c(C#N)c1=O ZINC001336693611 920932482 /nfs/dbraw/zinc/93/24/82/920932482.db2.gz UAXQLIQAXZNWBX-UHFFFAOYSA-N 0 2 262.313 0.937 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H]2C[C@H]3CCC[C@H]32)c(C#N)c1=O ZINC001336741190 920972917 /nfs/dbraw/zinc/97/29/17/920972917.db2.gz XEGACPKXSVRKKE-NQMVMOMDSA-N 0 2 260.297 0.546 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCC(=O)C1 ZINC001343385171 923293076 /nfs/dbraw/zinc/29/30/76/923293076.db2.gz JPELQDHPZJOTOU-PSASIEDQSA-N 0 2 259.265 0.681 20 30 CCEDLN N#C[C@H](C(=O)[C@@H]1CSCC(=O)N1)c1ccccn1 ZINC001356240166 926359331 /nfs/dbraw/zinc/35/93/31/926359331.db2.gz WCMSEVZLERGXEU-WPRPVWTQSA-N 0 2 261.306 0.489 20 30 CCEDLN COCc1cccc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)c1 ZINC001363717277 929516430 /nfs/dbraw/zinc/51/64/30/929516430.db2.gz JAGYTRCLGWNGPY-UHFFFAOYSA-N 0 2 286.291 0.835 20 30 CCEDLN Cn1c(=O)[nH]c(NCCc2nccs2)c(C#N)c1=O ZINC001363726304 929520640 /nfs/dbraw/zinc/52/06/40/929520640.db2.gz FCMPGQMSWASEIK-UHFFFAOYSA-N 0 2 277.309 0.056 20 30 CCEDLN C[C@@](C#N)(CC(=O)[O-])C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC001588538491 958941052 /nfs/dbraw/zinc/94/10/52/958941052.db2.gz IUCLVVZJDVJIJS-RNCFNFMXSA-N 0 2 276.296 0.319 20 30 CCEDLN C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](C)C[C@@H]1C(=O)[O-] ZINC000229301486 960073368 /nfs/dbraw/zinc/07/33/68/960073368.db2.gz BTFHBUKRWNDNEQ-VHSXEESVSA-N 0 2 283.328 0.183 20 30 CCEDLN C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](C)C[C@@H]1C(=O)[O-] ZINC000229301486 960073375 /nfs/dbraw/zinc/07/33/75/960073375.db2.gz BTFHBUKRWNDNEQ-VHSXEESVSA-N 0 2 283.328 0.183 20 30 CCEDLN N#Cc1cccc([C@@H](O)C[N@@H+]2CCO[C@H](C(=O)[O-])C2)c1 ZINC001574489590 961704359 /nfs/dbraw/zinc/70/43/59/961704359.db2.gz KPYIYTLGYZKRGM-STQMWFEESA-N 0 2 276.292 0.377 20 30 CCEDLN N#Cc1cccc([C@@H](O)C[N@H+]2CCO[C@H](C(=O)[O-])C2)c1 ZINC001574489590 961704368 /nfs/dbraw/zinc/70/43/68/961704368.db2.gz KPYIYTLGYZKRGM-STQMWFEESA-N 0 2 276.292 0.377 20 30 CCEDLN C=C(Cl)C[N@H+](CC)CCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC001573338685 962879121 /nfs/dbraw/zinc/87/91/21/962879121.db2.gz GBGYKRBWLMYVMO-UWVGGRQHSA-N 0 2 274.748 0.898 20 30 CCEDLN C=C(Cl)C[N@@H+](CC)CCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC001573338685 962879131 /nfs/dbraw/zinc/87/91/31/962879131.db2.gz GBGYKRBWLMYVMO-UWVGGRQHSA-N 0 2 274.748 0.898 20 30 CCEDLN COc1cc(C[N@@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1C#N ZINC000300204943 962992474 /nfs/dbraw/zinc/99/24/74/962992474.db2.gz KYGDBPZELBZKIU-RYUDHWBXSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1cc(C[N@H+]2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1C#N ZINC000300204943 962992483 /nfs/dbraw/zinc/99/24/83/962992483.db2.gz KYGDBPZELBZKIU-RYUDHWBXSA-N 0 2 276.292 0.587 20 30 CCEDLN C#CC[C@H]([NH2+]Cc1cc(C(=O)OC)co1)C(=O)[O-] ZINC001588421559 983441620 /nfs/dbraw/zinc/44/16/20/983441620.db2.gz AEELXXPWPSTQLA-JTQLQIEISA-N 0 2 251.238 0.632 20 30 CCEDLN C=CC[C@@H](C(=O)[O-])[NH+]1CCN(c2nc(N)ns2)CC1 ZINC001588728294 983981530 /nfs/dbraw/zinc/98/15/30/983981530.db2.gz BYRSDFNLHZWJFL-QMMMGPOBSA-N 0 2 283.357 0.272 20 30 CCEDLN C=CC[C@H]([NH2+]Cc1nc(C(N)=O)cs1)C(=O)[O-] ZINC001588749347 984064949 /nfs/dbraw/zinc/06/49/49/984064949.db2.gz ILUICIPQCGZJFZ-LURJTMIESA-N 0 2 255.299 0.361 20 30 CCEDLN C[N@H+]([C@H](C(=O)[O-])c1ccc(C#N)cc1)[C@@H]1COC[C@H]1O ZINC001598103733 990476001 /nfs/dbraw/zinc/47/60/01/990476001.db2.gz RFUXYFIKZXEDJR-UPJWGTAASA-N 0 2 276.292 0.375 20 30 CCEDLN C[N@@H+]([C@H](C(=O)[O-])c1ccc(C#N)cc1)[C@@H]1COC[C@H]1O ZINC001598103733 990476005 /nfs/dbraw/zinc/47/60/05/990476005.db2.gz RFUXYFIKZXEDJR-UPJWGTAASA-N 0 2 276.292 0.375 20 30 CCEDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1CCCC#N ZINC001598754790 995700633 /nfs/dbraw/zinc/70/06/33/995700633.db2.gz YUQHZHPRYBIQBZ-UWVGGRQHSA-N 0 2 254.286 0.628 20 30 CCEDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@H+]1CCCC#N ZINC001598754790 995700639 /nfs/dbraw/zinc/70/06/39/995700639.db2.gz YUQHZHPRYBIQBZ-UWVGGRQHSA-N 0 2 254.286 0.628 20 30 CCEDLN COCC[N@H+](Cc1n[nH]c(=O)[n-]1)Cc1ccc(C#N)cc1 ZINC000091551022 349467668 /nfs/dbraw/zinc/46/76/68/349467668.db2.gz OTPNVNSZQHCGFN-UHFFFAOYSA-N 0 2 287.323 0.618 20 30 CCEDLN COCC[N@@H+](Cc1n[nH]c(=O)[n-]1)Cc1ccc(C#N)cc1 ZINC000091551022 349467669 /nfs/dbraw/zinc/46/76/69/349467669.db2.gz OTPNVNSZQHCGFN-UHFFFAOYSA-N 0 2 287.323 0.618 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)NC[C@H](O)C2CC2)cc1C#N ZINC000337644747 214194517 /nfs/dbraw/zinc/19/45/17/214194517.db2.gz IKGTZZJACLOFQA-JTQLQIEISA-N 0 2 293.348 0.881 20 30 CCEDLN CCO[C@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)C1CC1 ZINC000600817222 362068991 /nfs/dbraw/zinc/06/89/91/362068991.db2.gz WWXMSKWGSYHKFE-JTQLQIEISA-N 0 2 259.269 0.907 20 30 CCEDLN CCn1ncc(C(=O)N=c2[nH][nH]c(C)c2C#N)c1C ZINC000601680986 362352633 /nfs/dbraw/zinc/35/26/33/362352633.db2.gz WCDPGUZIOADVPO-UHFFFAOYSA-N 0 2 258.285 0.789 20 30 CCEDLN N#Cc1nc(NC(=O)CCOC[C@H]2CCCO2)[nH]c1C#N ZINC000076359612 136784521 /nfs/dbraw/zinc/78/45/21/136784521.db2.gz PTOKWDDVPJIUMY-SECBINFHSA-N 0 2 289.295 0.677 20 30 CCEDLN N#Cc1ccc(S(=O)(=O)N2CC[C@]3(CNC(=O)C3)C2)o1 ZINC000344749365 137210820 /nfs/dbraw/zinc/21/08/20/137210820.db2.gz BVRAEVQSOJHXSA-LBPRGKRZSA-N 0 2 295.320 0.052 20 30 CCEDLN Cc1nccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)n1 ZINC000048623337 348419780 /nfs/dbraw/zinc/41/97/80/348419780.db2.gz RYABNQVRBRVXDA-UHFFFAOYSA-N 0 2 253.225 0.504 20 30 CCEDLN COc1ccc(C(=O)NC2=NC(=O)CN2)cc1OC ZINC000050223417 348470808 /nfs/dbraw/zinc/47/08/08/348470808.db2.gz XAPYMHYMYQXVCY-UHFFFAOYSA-N 0 2 263.253 0.494 20 30 CCEDLN C=CCC1(NC(=O)Cc2n[nH]c(=NC)s2)CCOCC1 ZINC000618249195 365958738 /nfs/dbraw/zinc/95/87/38/365958738.db2.gz KMUDBOCOYQKENS-UHFFFAOYSA-N 0 2 296.396 0.786 20 30 CCEDLN N#CCc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)cc1 ZINC000089505723 349391932 /nfs/dbraw/zinc/39/19/32/349391932.db2.gz JUYGBUYVCFNZCZ-UHFFFAOYSA-N 0 2 285.307 0.527 20 30 CCEDLN C[C@@H]1CCCN(S(=O)(=O)Nc2nn(C)cc2C#N)C1 ZINC000123331269 187085496 /nfs/dbraw/zinc/08/54/96/187085496.db2.gz YVWBNPPRAQZQMB-SECBINFHSA-N 0 2 283.357 0.680 20 30 CCEDLN N#Cc1nc(NC(=O)C2SCCS2)[nH]c1C#N ZINC000271013400 353014002 /nfs/dbraw/zinc/01/40/02/353014002.db2.gz MRHKZYGTPMZTDR-UHFFFAOYSA-N 0 2 265.323 0.898 20 30 CCEDLN COC(=O)CCS(=O)(=O)Nc1cc(C#N)ccc1OC ZINC000290477268 353728633 /nfs/dbraw/zinc/72/86/33/353728633.db2.gz FTULZOHFVSJAQN-UHFFFAOYSA-N 0 2 298.320 0.872 20 30 CCEDLN CC(C)(C)n1cc(C#N)c(NS(=O)(=O)N2CCC2)n1 ZINC000556800143 291007926 /nfs/dbraw/zinc/00/79/26/291007926.db2.gz JMNQLUHUVUDOMX-UHFFFAOYSA-N 0 2 283.357 0.872 20 30 CCEDLN N#Cc1cc(N2CCC(c3n[nH]c(=O)[nH]3)CC2)ncn1 ZINC000561323405 291126968 /nfs/dbraw/zinc/12/69/68/291126968.db2.gz SQYCAXJQIJJSKS-UHFFFAOYSA-N 0 2 271.284 0.556 20 30 CCEDLN C=CCn1cc(CNC(=O)N=c2cc(C)c(C)n[nH]2)nn1 ZINC000570957220 358898578 /nfs/dbraw/zinc/89/85/78/358898578.db2.gz MISNTWTVEJORIQ-UHFFFAOYSA-N 0 2 287.327 0.615 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccnc2N(C)C)c1C#N ZINC000588717976 359334137 /nfs/dbraw/zinc/33/41/37/359334137.db2.gz NFZMFJPZZJLPJB-UHFFFAOYSA-N 0 2 270.296 0.725 20 30 CCEDLN N#CC(CCc1ccccc1)C(=O)N[C@@H](C#N)CO ZINC000597737688 361218276 /nfs/dbraw/zinc/21/82/76/361218276.db2.gz MMPWDIQZHNZPEI-STQMWFEESA-N 0 2 257.293 0.760 20 30 CCEDLN N#C[C@@H](CO)NC(=O)[C@H](C#N)CCc1ccccc1 ZINC000597737688 361218279 /nfs/dbraw/zinc/21/82/79/361218279.db2.gz MMPWDIQZHNZPEI-STQMWFEESA-N 0 2 257.293 0.760 20 30 CCEDLN C[C@@]1(C#N)CCN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C1 ZINC000598412928 361407201 /nfs/dbraw/zinc/40/72/01/361407201.db2.gz QAOKEXYPCWFWPF-AWEZNQCLSA-N 0 2 299.290 0.812 20 30 CCEDLN COc1c2cnn(C)c2ncc1C(=O)N=c1[nH][nH]cc1C#N ZINC000598911644 361530298 /nfs/dbraw/zinc/53/02/98/361530298.db2.gz KYLZKNOBPJFGMA-UHFFFAOYSA-N 0 2 297.278 0.246 20 30 CCEDLN C=C[C@@](C)(O)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000614518674 364646289 /nfs/dbraw/zinc/64/62/89/364646289.db2.gz KELMNCDYJLQCPE-PRHODGIISA-N 0 2 266.301 0.153 20 30 CCEDLN Cn1ncc(Cn2c(=O)[nH]cc(C#N)c2=O)c1C(F)(F)F ZINC000564963700 291327296 /nfs/dbraw/zinc/32/72/96/291327296.db2.gz OXGSEOYVLDVJDI-UHFFFAOYSA-N 0 2 299.212 0.209 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H]2CC(=O)N(CC(C)C)C2)c1C#N ZINC000518423264 249249356 /nfs/dbraw/zinc/24/93/56/249249356.db2.gz PWUKGDZCECVKFL-JTQLQIEISA-N 0 2 289.339 0.455 20 30 CCEDLN C=CCCCS(=O)(=O)NCc1nnc(COC)[nH]1 ZINC000657105776 412888616 /nfs/dbraw/zinc/88/86/16/412888616.db2.gz ZEJKJEAPKFLOMC-UHFFFAOYSA-N 0 2 274.346 0.337 20 30 CCEDLN C=CCN(CCC#N)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000359440580 389173704 /nfs/dbraw/zinc/17/37/04/389173704.db2.gz DZFFBJFTVBSREP-UHFFFAOYSA-N 0 2 299.290 0.978 20 30 CCEDLN CC[C@H](CS(=O)(=O)Nc1c(C#N)cnn1CC)OC ZINC000421251007 389356378 /nfs/dbraw/zinc/35/63/78/389356378.db2.gz ORGPLWXAKIHLJA-SNVBAGLBSA-N 0 2 286.357 0.941 20 30 CCEDLN Cc1cc(C(=O)N[C@H](C)CC#N)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000266794539 389366815 /nfs/dbraw/zinc/36/68/15/389366815.db2.gz BYXMRIBKMHEDQZ-SSDOTTSWSA-N 0 2 287.279 0.776 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2COc3ccccc3O2)c1C#N ZINC000431679762 389864320 /nfs/dbraw/zinc/86/43/20/389864320.db2.gz RTJGMEGYYPZBBI-LBPRGKRZSA-N 0 2 284.275 0.790 20 30 CCEDLN N#C[C@]1(NC(=O)c2ccc([N+](=O)[O-])cc2O)CCOC1 ZINC000436936424 389987578 /nfs/dbraw/zinc/98/75/78/389987578.db2.gz FPXYMNVKVSZLBW-GFCCVEGCSA-N 0 2 277.236 0.713 20 30 CCEDLN N#CCC1(O)CN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC000436991940 389989509 /nfs/dbraw/zinc/98/95/09/389989509.db2.gz VHFHHQSKXBGLBR-UHFFFAOYSA-N 0 2 277.236 0.401 20 30 CCEDLN C=CCC1(C(=O)N=c2cc(C(N)=O)[nH][nH]2)CCOCC1 ZINC000644679806 390284557 /nfs/dbraw/zinc/28/45/57/390284557.db2.gz XAMKELPUCPLOFW-UHFFFAOYSA-N 0 2 278.312 0.242 20 30 CCEDLN C=CC[C@@H](CO)CNC(=O)c1cccc2[nH]nnc21 ZINC000525870990 390667362 /nfs/dbraw/zinc/66/73/62/390667362.db2.gz FCSTVWWVKXFTDR-SECBINFHSA-N 0 2 260.297 0.872 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc(C(=O)N(C)C)c2)c1C#N ZINC000357164174 144066403 /nfs/dbraw/zinc/06/64/03/144066403.db2.gz LWNDNPRICGRHDN-UHFFFAOYSA-N 0 2 297.318 0.966 20 30 CCEDLN CC[C@@H](C#N)NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000299585371 263248493 /nfs/dbraw/zinc/24/84/93/263248493.db2.gz IYNSEHHSOPQCMW-ZETCQYMHSA-N 0 2 273.252 0.468 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCc3c[nH]nc3C2)[nH]c1C#N ZINC000438967986 303216353 /nfs/dbraw/zinc/21/63/53/303216353.db2.gz POBOGEVNTPEFIE-SSDOTTSWSA-N 0 2 281.279 0.620 20 30 CCEDLN C[C@@H](Sc1n[nH]c(=O)[nH]1)C(=O)N(C)CCC#N ZINC000194629658 328533403 /nfs/dbraw/zinc/53/34/03/328533403.db2.gz FVJAFDMTQXFCQY-ZCFIWIBFSA-N 0 2 255.303 0.363 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)CSc1n[n-]c(=[NH2+])n1C ZINC000564469186 327162422 /nfs/dbraw/zinc/16/24/22/327162422.db2.gz ALZCYHDFJXKLFV-MRVPVSSYSA-N 0 2 282.373 0.328 20 30 CCEDLN N#C[C@H]1N(Cc2n[nH]c(=O)[nH]2)CCC[C@]12CCCCO2 ZINC000569433972 327176428 /nfs/dbraw/zinc/17/64/28/327176428.db2.gz WNKFDTCEADDPMH-ZWNOBZJWSA-N 0 2 277.328 0.938 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cn3cccnc3n2)c1C#N ZINC000582804897 329224662 /nfs/dbraw/zinc/22/46/62/329224662.db2.gz NDVMOJCADYZTMA-UHFFFAOYSA-N 0 2 267.252 0.307 20 30 CCEDLN C[N@H+](CCCN1CC[NH+](C)CC1)C[C@H](C#N)CCC#N ZINC000182959796 329246032 /nfs/dbraw/zinc/24/60/32/329246032.db2.gz CCIJNZVFFBPNTL-HNNXBMFYSA-N 0 2 277.416 0.999 20 30 CCEDLN C#CCNC(=O)C1CCN(c2cccc(C(=O)[O-])[nH+]2)CC1 ZINC000262964679 330037793 /nfs/dbraw/zinc/03/77/93/330037793.db2.gz AHTMZLRHHBFPGG-UHFFFAOYSA-N 0 2 287.319 0.746 20 30 CCEDLN C#CCN(C)C(=O)N=c1ncn(Cc2ccccc2)[nH]1 ZINC000491107120 332150575 /nfs/dbraw/zinc/15/05/75/332150575.db2.gz ZPJHMPCZSCWCLL-UHFFFAOYSA-N 0 2 269.308 0.845 20 30 CCEDLN C#C[C@@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000491296647 332184243 /nfs/dbraw/zinc/18/42/43/332184243.db2.gz MRLVMAZAMOXIJA-SNVBAGLBSA-N 0 2 276.248 0.775 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C[C@@H](C)C#N)C2CC2)s1 ZINC000546836742 334051469 /nfs/dbraw/zinc/05/14/69/334051469.db2.gz PLXRPJXHXIKHBO-QMMMGPOBSA-N 0 2 279.369 0.695 20 30 CCEDLN CCC(=O)N1CSC[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000330054028 528387145 /nfs/dbraw/zinc/38/71/45/528387145.db2.gz RIIAHNXALPGQTC-LURJTMIESA-N 0 2 285.329 0.278 20 30 CCEDLN N#CCc1ccccc1CC(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000777524369 581118442 /nfs/dbraw/zinc/11/84/42/581118442.db2.gz UMWARTYLHHCWMP-UHFFFAOYSA-N 0 2 299.334 0.868 20 30 CCEDLN C#C[C@H](NC(=O)c1cccc2[nH]nnc21)[C@@H]1CCCO1 ZINC000783717515 581356940 /nfs/dbraw/zinc/35/69/40/581356940.db2.gz KGHKKPDXUOQJKE-JQWIXIFHSA-N 0 2 270.292 0.869 20 30 CCEDLN Cc1cnn(C)c1C=CC(=O)c1c(O)cc(C)oc1=O ZINC000794692012 581383874 /nfs/dbraw/zinc/38/38/74/581383874.db2.gz SPRGXTVDHODRAP-MUBLQREKSA-N 0 2 274.276 0.957 20 30 CCEDLN CC(C)(C)[C@H](C#N)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000754392946 581589975 /nfs/dbraw/zinc/58/99/75/581589975.db2.gz VCEKSIMYXLYOSX-BQBZGAKWSA-N 0 2 268.342 0.597 20 30 CCEDLN C=CCCCn1cc(C(=O)OC)cc(-c2nn[nH]n2)c1=O ZINC000735412716 581641588 /nfs/dbraw/zinc/64/15/88/581641588.db2.gz JSOYAOPDIHAGOK-UHFFFAOYSA-N 0 2 289.295 0.781 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@H](C(=O)[O-])c1ccc(OC)cc1 ZINC000736076380 581694630 /nfs/dbraw/zinc/69/46/30/581694630.db2.gz NDRSVQMWOUWCOU-ZDUSSCGKSA-N 0 2 276.292 0.160 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736095100 581702250 /nfs/dbraw/zinc/70/22/50/581702250.db2.gz IWAMYVDOHUVGEQ-NWDGAFQWSA-N 0 2 284.356 0.585 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000736095100 581702252 /nfs/dbraw/zinc/70/22/52/581702252.db2.gz IWAMYVDOHUVGEQ-NWDGAFQWSA-N 0 2 284.356 0.585 20 30 CCEDLN CC(C)(NC(=O)C(F)(F)F)C(=O)N[C@H](C#N)C1CC1 ZINC000758920929 581776086 /nfs/dbraw/zinc/77/60/86/581776086.db2.gz KUXFJGBGNRBAMV-SSDOTTSWSA-N 0 2 277.246 0.862 20 30 CCEDLN C=CC1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1 ZINC000732002887 581797132 /nfs/dbraw/zinc/79/71/32/581797132.db2.gz AWRAQRNZTLDFCX-UHFFFAOYSA-N 0 2 287.323 0.496 20 30 CCEDLN C[C@H](C(=O)N(C)CCC#N)[NH+]1C[C@@H](C)N(C(=O)[O-])[C@H](C)C1 ZINC000738602208 581940008 /nfs/dbraw/zinc/94/00/08/581940008.db2.gz MQBLGQSNRGSWJN-IJLUTSLNSA-N 0 2 296.371 0.820 20 30 CCEDLN CCOCCONC(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000773916856 581946965 /nfs/dbraw/zinc/94/69/65/581946965.db2.gz FDJDFEXFVDZWDJ-UHFFFAOYSA-N 0 2 291.307 0.372 20 30 CCEDLN Cc1nc2cc[nH]n2c(=O)c1CC(=O)OCC1(C#N)CC1 ZINC000775857320 582043205 /nfs/dbraw/zinc/04/32/05/582043205.db2.gz VITWOBSXTFJBTE-UHFFFAOYSA-N 0 2 286.291 0.721 20 30 CCEDLN N#CCCn1ncc2c1nc[nH+]c2N1CC[C@@H](C(=O)[O-])C1 ZINC000819091206 596902864 /nfs/dbraw/zinc/90/28/64/596902864.db2.gz SMQDLNLQFKNGER-SECBINFHSA-N 0 2 286.295 0.651 20 30 CCEDLN C[C@H](NC(=O)[C@](C)(C#N)CC(=O)[O-])[C@H](C)[NH+]1CCOCC1 ZINC000820114491 597644476 /nfs/dbraw/zinc/64/44/76/597644476.db2.gz NXTGGQPJCGUDKB-MJVIPROJSA-N 0 2 297.355 0.216 20 30 CCEDLN C=CCNC(=O)NC(=O)C[NH2+][C@H](C(=O)[O-])c1ccccc1 ZINC000050510608 599758150 /nfs/dbraw/zinc/75/81/50/599758150.db2.gz AUWKOUBWZQKKSY-LBPRGKRZSA-N 0 2 291.307 0.414 20 30 CCEDLN N#C[C@@H]1CN(C(=O)[O-])C[C@@H]1[NH2+]C[C@@H](O)c1ccc(F)cc1 ZINC000833968687 605683711 /nfs/dbraw/zinc/68/37/11/605683711.db2.gz XLKNBOFBTCTTJF-KGYLQXTDSA-N 0 2 293.298 0.951 20 30 CCEDLN C#CCCCS(=O)(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000815045656 612983604 /nfs/dbraw/zinc/98/36/04/612983604.db2.gz AHBWLEKWKWCMJY-SNVBAGLBSA-N 0 2 298.368 0.433 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000923167303 613361848 /nfs/dbraw/zinc/36/18/48/613361848.db2.gz UUKATWMZCVMOPD-CBAPKCEASA-N 0 2 253.258 0.535 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C[C@H]1SC(=N)NC1=O ZINC000798038596 613362041 /nfs/dbraw/zinc/36/20/41/613362041.db2.gz HZZYGOANYXWFAU-NGZCFLSTSA-N 0 2 297.380 0.640 20 30 CCEDLN C=CCn1nnn(C[N@H+]2CC[C@](C)(C(=O)[O-])C2)c1=S ZINC000825710764 613439514 /nfs/dbraw/zinc/43/95/14/613439514.db2.gz ACJRTDBXDVBRFJ-NSHDSACASA-N 0 2 283.357 0.749 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2CC[C@](C)(C(=O)[O-])C2)c1=S ZINC000825710764 613439515 /nfs/dbraw/zinc/43/95/15/613439515.db2.gz ACJRTDBXDVBRFJ-NSHDSACASA-N 0 2 283.357 0.749 20 30 CCEDLN C=CCn1nnn(C[N@H+]2C[C@H](C)[C@H](C(=O)[O-])C2)c1=S ZINC000825711071 613439997 /nfs/dbraw/zinc/43/99/97/613439997.db2.gz NNPWROBPMCHDTO-DTWKUNHWSA-N 0 2 283.357 0.605 20 30 CCEDLN C=CCn1nnn(C[N@@H+]2C[C@H](C)[C@H](C(=O)[O-])C2)c1=S ZINC000825711071 613439998 /nfs/dbraw/zinc/43/99/98/613439998.db2.gz NNPWROBPMCHDTO-DTWKUNHWSA-N 0 2 283.357 0.605 20 30 CCEDLN C=CCC(F)(F)C(=O)NN1C(=O)[C@@H](C)N(C)C1=O ZINC000899037567 613455241 /nfs/dbraw/zinc/45/52/41/613455241.db2.gz FFRYYMCEKFAPHD-ZCFIWIBFSA-N 0 2 261.228 0.512 20 30 CCEDLN C=CCCNC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000923222645 613568711 /nfs/dbraw/zinc/56/87/11/613568711.db2.gz NLHURMXZBOZFHE-VIFPVBQESA-N 0 2 265.317 0.975 20 30 CCEDLN C=CCC[C@@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C(=O)[O-] ZINC000909715691 613585248 /nfs/dbraw/zinc/58/52/48/613585248.db2.gz NTVDDNZKTQHVDF-CMPLNLGQSA-N 0 2 277.324 0.981 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@H+]1CC[C@H](OC)C[C@@H]1C(=O)[O-] ZINC000833375417 613647323 /nfs/dbraw/zinc/64/73/23/613647323.db2.gz WKGHBGTZCRDOBP-QWHCGFSZSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@H](OC)C[C@@H]1C(=O)[O-] ZINC000833375417 613647324 /nfs/dbraw/zinc/64/73/24/613647324.db2.gz WKGHBGTZCRDOBP-QWHCGFSZSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825682424 613648211 /nfs/dbraw/zinc/64/82/11/613648211.db2.gz ZSSNUQYPSWOEFN-CHWSQXEVSA-N 0 2 296.367 0.751 20 30 CCEDLN C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000825682424 613648213 /nfs/dbraw/zinc/64/82/13/613648213.db2.gz ZSSNUQYPSWOEFN-CHWSQXEVSA-N 0 2 296.367 0.751 20 30 CCEDLN CC(=O)N[C@H]1C(C)=NN(c2ccc(C#N)cn2)C1=O ZINC000887295151 613969672 /nfs/dbraw/zinc/96/96/72/613969672.db2.gz YNGGOJMTHHMOKK-NSHDSACASA-N 0 2 257.253 0.180 20 30 CCEDLN CCCCCCC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000842614853 614899747 /nfs/dbraw/zinc/89/97/47/614899747.db2.gz LIZMOSCQBXUWHC-UHFFFAOYSA-N 0 2 263.297 0.948 20 30 CCEDLN COCCCNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCC2 ZINC000850751692 616902200 /nfs/dbraw/zinc/90/22/00/616902200.db2.gz GBTWJXVDUGBJHH-SNVBAGLBSA-N 0 2 290.323 0.304 20 30 CCEDLN O=C(NCc1n[nH]c(=O)[nH]1)c1cn2c(n1)CCCC2 ZINC000328729306 625318479 /nfs/dbraw/zinc/31/84/79/625318479.db2.gz WAIQULRDYMMEAJ-UHFFFAOYSA-N 0 2 262.273 0.548 20 30 CCEDLN Cc1cc(C#N)cnc1C(=O)NN1CCCNC1=O ZINC000815982322 641134224 /nfs/dbraw/zinc/13/42/24/641134224.db2.gz UFCUBGRAAHMFPO-UHFFFAOYSA-N 0 2 259.269 0.322 20 30 CCEDLN c1cnn([NH+]=C2CC[NH+](CCN3CCOCC3)CC2)c1 ZINC000863165696 645063976 /nfs/dbraw/zinc/06/39/76/645063976.db2.gz LHGXCXMGJDYJDO-UHFFFAOYSA-N 0 2 277.372 0.515 20 30 CCEDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2cnc(C#N)cn2)C1 ZINC000866285568 645512550 /nfs/dbraw/zinc/51/25/50/645512550.db2.gz NPWDAFVDEXSAQW-NSHDSACASA-N 0 2 299.256 0.996 20 30 CCEDLN C#CCCCCC(=O)N[C@@H]1CCN(Cc2n[nH]c(=O)[nH]2)C1 ZINC001266313639 790489756 /nfs/dbraw/zinc/48/97/56/790489756.db2.gz BXJUXYMTEAYTAZ-LLVKDONJSA-N 0 2 291.355 0.394 20 30 CCEDLN C[C@H](O)C(=O)Oc1[nH]c(=O)nc2cccc(C#N)c21 ZINC001234511625 806265471 /nfs/dbraw/zinc/26/54/71/806265471.db2.gz SLXVSMXUTGTYOI-LURJTMIESA-N 0 2 259.221 0.493 20 30 CCEDLN COC(=O)n1ncc(C#N)c1Nc1nnc(C)c(C)n1 ZINC001158970316 801729162 /nfs/dbraw/zinc/72/91/62/801729162.db2.gz RKAJEIXCATZCNK-UHFFFAOYSA-N 0 2 273.256 0.915 20 30 CCEDLN N#Cc1ncncc1NCCNC(=O)C(F)(F)F ZINC001164243854 802696821 /nfs/dbraw/zinc/69/68/21/802696821.db2.gz ISBYBPJJHUNHIU-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN N#Cc1cc(N)c(NC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)cc1C#N ZINC001218986753 804175164 /nfs/dbraw/zinc/17/51/64/804175164.db2.gz CJLQCUQNZHXHLA-LBPRGKRZSA-N 0 2 295.306 0.244 20 30 CCEDLN C=CCC[C@@H](NC(=O)NCCCn1cc[nH+]c1)C(=O)[O-] ZINC000316634317 804713642 /nfs/dbraw/zinc/71/36/42/804713642.db2.gz NXZVGWIILWXCRE-LLVKDONJSA-N 0 2 280.328 0.992 20 30 CCEDLN CCC1=C(Oc2nc(C(=O)OC)cc(=O)[nH]2)C(=O)[C@H](C)O1 ZINC001225735811 805157231 /nfs/dbraw/zinc/15/72/31/805157231.db2.gz XVZZDCJPJYXFGY-LURJTMIESA-N 0 2 294.263 0.957 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cccs1 ZINC001250942992 807624300 /nfs/dbraw/zinc/62/43/00/807624300.db2.gz HTQOXLGIGOVTGX-ZETCQYMHSA-N 0 2 274.323 0.482 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCCC(=O)N1C ZINC001263413618 809517584 /nfs/dbraw/zinc/51/75/84/809517584.db2.gz DHYKPNJQRBTMSX-VHSXEESVSA-N 0 2 288.307 0.323 20 30 CCEDLN C=CC[N@@H+]1CCO[C@H](CNC(=O)[C@H](C(C)C)[NH+](C)C)C1 ZINC001268027146 812006282 /nfs/dbraw/zinc/00/62/82/812006282.db2.gz ZNLCAFOBTZTQRJ-KGLIPLIRSA-N 0 2 283.416 0.576 20 30 CCEDLN Cn1cc(-c2[nH]ncc2C(=O)NC[C@H]2CCN2CC#N)cn1 ZINC001038904153 812329791 /nfs/dbraw/zinc/32/97/91/812329791.db2.gz HQDJANHQKNMMFI-LLVKDONJSA-N 0 2 299.338 0.138 20 30 CCEDLN C#CC[N@H+]1CC[C@H](CNC(=O)[C@H]2CCn3c[nH+]cc3C2)C1 ZINC001028638265 813087229 /nfs/dbraw/zinc/08/72/29/813087229.db2.gz FEZINKALTUJWJM-KGLIPLIRSA-N 0 2 286.379 0.517 20 30 CCEDLN C=C(C)CCC(=O)N[C@]1(C)CC[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001270591369 813828686 /nfs/dbraw/zinc/82/86/86/813828686.db2.gz YOHOBMRJLHZUCE-CQSZACIVSA-N 0 2 293.371 0.947 20 30 CCEDLN C=C(C)CCC(=O)N[C@]1(C)CC[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001270591369 813828693 /nfs/dbraw/zinc/82/86/93/813828693.db2.gz YOHOBMRJLHZUCE-CQSZACIVSA-N 0 2 293.371 0.947 20 30 CCEDLN C=C(Cl)CN1CC[C@H](N(C)C(=O)[C@@]2(C)CNC(=O)C2)C1 ZINC001033290865 818694824 /nfs/dbraw/zinc/69/48/24/818694824.db2.gz ZPIVLIDOFQXSSN-SMDDNHRTSA-N 0 2 299.802 0.798 20 30 CCEDLN N#CC(Cc1ccc(O)cc1)C(=O)N1CCNC[C@@H]1C#N ZINC001183612067 844043913 /nfs/dbraw/zinc/04/39/13/844043913.db2.gz KNFOOEPOQKVMTG-OLZOCXBDSA-N 0 2 284.319 0.398 20 30 CCEDLN C=C[C@H](CC)CC(=O)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001113246759 837065357 /nfs/dbraw/zinc/06/53/57/837065357.db2.gz UEEDNTFZJLJVDR-LLVKDONJSA-N 0 2 293.371 0.757 20 30 CCEDLN CCOC(=O)C(C#N)NS(=O)(=O)c1ccco1 ZINC001186876282 844609338 /nfs/dbraw/zinc/60/93/38/844609338.db2.gz UYEYAEKFXWYMQR-ZETCQYMHSA-N 0 2 258.255 0.013 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccco1 ZINC001186876282 844609347 /nfs/dbraw/zinc/60/93/47/844609347.db2.gz UYEYAEKFXWYMQR-ZETCQYMHSA-N 0 2 258.255 0.013 20 30 CCEDLN C=C(C)C[C@H](NC(C)=O)C(=O)N[C@H](C)c1nn(C)cc1O ZINC001179926900 843080716 /nfs/dbraw/zinc/08/07/16/843080716.db2.gz PKTNQNJZXAXTRO-KOLCDFICSA-N 0 2 294.355 0.774 20 30 CCEDLN C#Cc1cc(NC([O-])=C(CO)C(F)(F)F)cc[nH+]1 ZINC001183280490 843990079 /nfs/dbraw/zinc/99/00/79/843990079.db2.gz URARNCWNJZUPOB-SECBINFHSA-N 0 2 258.199 0.594 20 30 CCEDLN C#Cc1cc(NC(=O)C(CO)C(F)(F)F)ccn1 ZINC001183280490 843990083 /nfs/dbraw/zinc/99/00/83/843990083.db2.gz URARNCWNJZUPOB-SECBINFHSA-N 0 2 258.199 0.594 20 30 CCEDLN C=CCC1(S(=O)(=O)N[C@H](C#N)C(=O)OCC)CC1 ZINC001190832727 845514718 /nfs/dbraw/zinc/51/47/18/845514718.db2.gz GEDFZDUHKUEBRC-SECBINFHSA-N 0 2 272.326 0.470 20 30 CCEDLN N#Cc1ccc(C(=O)n2cc(F)c(=O)nc2N)c(O)c1 ZINC001195759185 846611996 /nfs/dbraw/zinc/61/19/96/846611996.db2.gz YQBSKYQPPRFVSZ-UHFFFAOYSA-N 0 2 274.211 0.473 20 30 CCEDLN CCOC(=O)C(C#N)NS(=O)(=O)c1cc(C)ccn1 ZINC001198025588 847029745 /nfs/dbraw/zinc/02/97/45/847029745.db2.gz PLTFUZODUDPSQV-VIFPVBQESA-N 0 2 283.309 0.124 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cc(C)ccn1 ZINC001198025588 847029747 /nfs/dbraw/zinc/02/97/47/847029747.db2.gz PLTFUZODUDPSQV-VIFPVBQESA-N 0 2 283.309 0.124 20 30 CCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(C)nc1 ZINC001198334967 847090016 /nfs/dbraw/zinc/09/00/16/847090016.db2.gz YJHANCYVWOGSHR-JTQLQIEISA-N 0 2 283.309 0.124 20 30 CCEDLN COC(=O)CCCS(=O)(=O)Nc1cccnc1C#N ZINC001201904162 847830702 /nfs/dbraw/zinc/83/07/02/847830702.db2.gz VGUXVDNNGVVWDZ-UHFFFAOYSA-N 0 2 283.309 0.648 20 30 CCEDLN N#CCN1C[C@@H]2CN(C(=O)C(F)C(F)(F)F)C[C@@H]2C1 ZINC001048831313 852077120 /nfs/dbraw/zinc/07/71/20/852077120.db2.gz NYUAKYXRHKXKGS-HRDYMLBCSA-N 0 2 279.237 0.801 20 30 CCEDLN N#CCN1C[C@@H]2CN(C(=O)[C@@H](F)C(F)(F)F)C[C@@H]2C1 ZINC001048831313 852077124 /nfs/dbraw/zinc/07/71/24/852077124.db2.gz NYUAKYXRHKXKGS-HRDYMLBCSA-N 0 2 279.237 0.801 20 30 CCEDLN C=CCO[C@H]1CCN(C(=O)C[C@H]2SC(=N)NC2=O)C1 ZINC001325271231 913312044 /nfs/dbraw/zinc/31/20/44/913312044.db2.gz MOPYVSCNXMKNRG-DTWKUNHWSA-N 0 2 283.353 0.346 20 30 CCEDLN C=CCC1(C(=O)NCc2n[nH]c(=O)[nH]2)CCOCC1 ZINC001326158788 913782394 /nfs/dbraw/zinc/78/23/94/913782394.db2.gz DRAVZKLHXMBNGT-UHFFFAOYSA-N 0 2 266.301 0.499 20 30 CCEDLN CCn1cc(-c2[nH]ncc2C(=O)NCCC#N)cn1 ZINC000427638137 893695487 /nfs/dbraw/zinc/69/54/87/893695487.db2.gz SKLIBTNQYNBSDP-UHFFFAOYSA-N 0 2 258.285 0.937 20 30 CCEDLN CC[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)c1noc(C)n1 ZINC001412872676 902323469 /nfs/dbraw/zinc/32/34/69/902323469.db2.gz SZWNDMGLYJQNRQ-MRVPVSSYSA-N 0 2 290.283 0.200 20 30 CCEDLN CC[C@@H](C)CN(CC)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337882722 921300717 /nfs/dbraw/zinc/30/07/17/921300717.db2.gz CRUUGXJOMPBOFE-SECBINFHSA-N 0 2 264.329 0.818 20 30 CCEDLN Cn1c(=O)[nH]c(N2CCC=C(Cl)C2)c(C#N)c1=O ZINC001338028164 921344495 /nfs/dbraw/zinc/34/44/95/921344495.db2.gz NTOJCDQVSOJGLB-UHFFFAOYSA-N 0 2 266.688 0.278 20 30 CCEDLN C=CC[N@H+]1CCO[C@@H](CNC(=O)C[NH+](C)CCC)C1 ZINC001319330115 910081913 /nfs/dbraw/zinc/08/19/13/910081913.db2.gz NOWOMRGUUGDYRX-ZDUSSCGKSA-N 0 2 269.389 0.331 20 30 CCEDLN CC[C@@H]1[C@@H](NC(=O)[C@H](C)C#N)CC[N@@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001417823384 921632103 /nfs/dbraw/zinc/63/21/03/921632103.db2.gz SCDMFSCEKDOPOK-KXUCPTDWSA-N 0 2 292.343 0.139 20 30 CCEDLN CC[C@@H]1[C@@H](NC(=O)[C@H](C)C#N)CC[N@H+]1Cc1n[nH]c(=O)[n-]1 ZINC001417823384 921632108 /nfs/dbraw/zinc/63/21/08/921632108.db2.gz SCDMFSCEKDOPOK-KXUCPTDWSA-N 0 2 292.343 0.139 20 30 CCEDLN CCCCOCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336500357 920804818 /nfs/dbraw/zinc/80/48/18/920804818.db2.gz BXSWHOQDKIIXMO-UHFFFAOYSA-N 0 2 266.301 0.174 20 30 CCEDLN CC(C)CCOCCNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336502165 920805673 /nfs/dbraw/zinc/80/56/73/920805673.db2.gz SIMXZMZTVBZGLR-UHFFFAOYSA-N 0 2 280.328 0.420 20 30 CCEDLN CCCC[C@@H](C)N(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336634807 920888690 /nfs/dbraw/zinc/88/86/90/920888690.db2.gz VZXVCBPDOYKPCV-SECBINFHSA-N 0 2 264.329 0.960 20 30 CCEDLN Cn1c(C#N)ccc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001418624587 922315088 /nfs/dbraw/zinc/31/50/88/922315088.db2.gz QALQLOYLDMJLRE-UHFFFAOYSA-N 0 2 273.252 0.028 20 30 CCEDLN CNC(=O)c1cccc(C(=O)C(C#N)c2ccncn2)n1 ZINC001344617162 923655974 /nfs/dbraw/zinc/65/59/74/923655974.db2.gz SVJXCNRJOHGEJD-SECBINFHSA-N 0 2 281.275 0.721 20 30 CCEDLN CNC(=O)c1cccc(C(=O)[C@H](C#N)c2ccncn2)n1 ZINC001344617162 923655979 /nfs/dbraw/zinc/65/59/79/923655979.db2.gz SVJXCNRJOHGEJD-SECBINFHSA-N 0 2 281.275 0.721 20 30 CCEDLN CCc1nocc1CN(C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001413888516 926000277 /nfs/dbraw/zinc/00/02/77/926000277.db2.gz NGRRQQPTOGVVRY-UHFFFAOYSA-N 0 2 289.295 0.132 20 30 CCEDLN Cn1c(=O)[nH]c(N[C@@H](CO)C2CCCCC2)c(C#N)c1=O ZINC001472707974 926130399 /nfs/dbraw/zinc/13/03/99/926130399.db2.gz IOPXSUMEWRYMHK-NSHDSACASA-N 0 2 292.339 0.298 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cc(CO)ccc2F)c1=O ZINC001363185708 928956429 /nfs/dbraw/zinc/95/64/29/928956429.db2.gz RDRPZCXEEKIWOI-UHFFFAOYSA-N 0 2 275.239 0.088 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)NCCc1cn(C)c[nH+]1 ZINC001363211985 928979375 /nfs/dbraw/zinc/97/93/75/928979375.db2.gz FJWKMICYQHHEQI-UHFFFAOYSA-N 0 2 285.307 0.673 20 30 CCEDLN C#CCN(C(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1)C1CC1 ZINC001449779880 931185043 /nfs/dbraw/zinc/18/50/43/931185043.db2.gz IXZFLJAFYPLGQH-UHFFFAOYSA-N 0 2 298.302 0.504 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001589730099 950491034 /nfs/dbraw/zinc/49/10/34/950491034.db2.gz NEDVSHOGAVYVDX-JTQLQIEISA-N 0 2 267.329 0.686 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001589730099 950491045 /nfs/dbraw/zinc/49/10/45/950491045.db2.gz NEDVSHOGAVYVDX-JTQLQIEISA-N 0 2 267.329 0.686 20 30 CCEDLN N#Cc1cc(C[N@@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])ccc1F ZINC000236562436 960709345 /nfs/dbraw/zinc/70/93/45/960709345.db2.gz MAUAJMXELJPIPW-ZYHUDNBSSA-N 0 2 264.256 0.717 20 30 CCEDLN N#Cc1cc(C[N@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])ccc1F ZINC000236562436 960709355 /nfs/dbraw/zinc/70/93/55/960709355.db2.gz MAUAJMXELJPIPW-ZYHUDNBSSA-N 0 2 264.256 0.717 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+](CC)CC(=O)[O-] ZINC001596222041 983612985 /nfs/dbraw/zinc/61/29/85/983612985.db2.gz APMSLHODBYVVPB-SNVBAGLBSA-N 0 2 255.318 0.401 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+](CC)CC(=O)[O-] ZINC001596222041 983612988 /nfs/dbraw/zinc/61/29/88/983612988.db2.gz APMSLHODBYVVPB-SNVBAGLBSA-N 0 2 255.318 0.401 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662826 983792208 /nfs/dbraw/zinc/79/22/08/983792208.db2.gz HWLVWQYTTZWAFZ-SFYZADRCSA-N 0 2 252.274 0.329 20 30 CCEDLN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC001588662826 983792210 /nfs/dbraw/zinc/79/22/10/983792210.db2.gz HWLVWQYTTZWAFZ-SFYZADRCSA-N 0 2 252.274 0.329 20 30 CCEDLN C=C[C@@H](C(=O)OC)[NH+]1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC001588671726 983821779 /nfs/dbraw/zinc/82/17/79/983821779.db2.gz HJTNINNPOMQVTC-UWVGGRQHSA-N 0 2 253.298 0.901 20 30 CCEDLN C=CCO[C@@H]1CC[N@@H+](CN2C[C@@H](C(=O)[O-])OC2=O)C1 ZINC001588849879 984376229 /nfs/dbraw/zinc/37/62/29/984376229.db2.gz MWUQWCNHXXRNRK-ZJUUUORDSA-N 0 2 270.285 0.126 20 30 CCEDLN C=CCO[C@@H]1CC[N@H+](CN2C[C@@H](C(=O)[O-])OC2=O)C1 ZINC001588849879 984376235 /nfs/dbraw/zinc/37/62/35/984376235.db2.gz MWUQWCNHXXRNRK-ZJUUUORDSA-N 0 2 270.285 0.126 20 30 CCEDLN C=CCOC[C@H](NC(=O)Cc1[nH]c[nH+]c1C)C(=O)[O-] ZINC001588856712 984401470 /nfs/dbraw/zinc/40/14/70/984401470.db2.gz PDYNTGCUOCOAGU-JTQLQIEISA-N 0 2 267.285 0.033 20 30 CCEDLN C[N@H+](CCC#N)C[C@@H](O)COc1cccc(CC(=O)[O-])c1 ZINC001598469319 991999463 /nfs/dbraw/zinc/99/94/63/991999463.db2.gz ZAXCGSLOFSUKIV-CYBMUJFWSA-N 0 2 292.335 0.899 20 30 CCEDLN C[N@@H+](CCC#N)C[C@@H](O)COc1cccc(CC(=O)[O-])c1 ZINC001598469319 991999470 /nfs/dbraw/zinc/99/94/70/991999470.db2.gz ZAXCGSLOFSUKIV-CYBMUJFWSA-N 0 2 292.335 0.899 20 30 CCEDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1CCO[C@@H](C)C#N ZINC001598762096 995787824 /nfs/dbraw/zinc/78/78/24/995787824.db2.gz TYJLNLBMCBENQT-DCAQKATOSA-N 0 2 284.312 0.253 20 30 CCEDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@H+]1CCO[C@@H](C)C#N ZINC001598762096 995787829 /nfs/dbraw/zinc/78/78/29/995787829.db2.gz TYJLNLBMCBENQT-DCAQKATOSA-N 0 2 284.312 0.253 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N[C@@H]2CCOC2)cc1C#N ZINC000337619019 214183560 /nfs/dbraw/zinc/18/35/60/214183560.db2.gz PRBBKQLDKITXIG-MRVPVSSYSA-N 0 2 279.321 0.899 20 30 CCEDLN CN=c1[nH]nc(CC(=O)N(C)[C@@H]2CCC[C@@H]2C#N)s1 ZINC000601823928 362402473 /nfs/dbraw/zinc/40/24/73/362402473.db2.gz XXTYVCXYRVIMDA-RKDXNWHRSA-N 0 2 279.369 0.695 20 30 CCEDLN Cc1cnc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 ZINC000026273345 136750728 /nfs/dbraw/zinc/75/07/28/136750728.db2.gz AORXUVAWBYHICN-UHFFFAOYSA-N 0 2 253.225 0.504 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1cc(=O)[nH]c2ccccc21 ZINC000050222383 348470798 /nfs/dbraw/zinc/47/07/98/348470798.db2.gz MSEUZEUXKAFHRQ-UHFFFAOYSA-N 0 2 270.248 0.319 20 30 CCEDLN C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000052557372 348511718 /nfs/dbraw/zinc/51/17/18/348511718.db2.gz CFWYBEIHKRRVQT-SSDOTTSWSA-N 0 2 298.262 0.503 20 30 CCEDLN N#Cc1cc(NC(=O)CSc2n[nH]c(=O)[nH]2)ccc1F ZINC000187071379 351527709 /nfs/dbraw/zinc/52/77/09/351527709.db2.gz QZIOKQJNTSLXEU-UHFFFAOYSA-N 0 2 293.283 0.840 20 30 CCEDLN N#Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(N)=O)C2)[nH]c1C#N ZINC000348728452 355965742 /nfs/dbraw/zinc/96/57/42/355965742.db2.gz LAVCFPXQVAMUER-JGVFFNPUSA-N 0 2 286.295 0.383 20 30 CCEDLN COc1ccc(S(=O)(=O)Nc2ncc(C#N)s2)cn1 ZINC000619670567 366316601 /nfs/dbraw/zinc/31/66/01/366316601.db2.gz NMEQCRXLEACWAC-UHFFFAOYSA-N 0 2 296.333 0.641 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2OC[C@H]3COCC[C@H]32)c1C#N ZINC000356165116 356714695 /nfs/dbraw/zinc/71/46/95/356714695.db2.gz MMVSXSDXFDULSC-FXPVBKGRSA-N 0 2 276.296 0.002 20 30 CCEDLN CCN1CCOC[C@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000377122788 357539784 /nfs/dbraw/zinc/53/97/84/357539784.db2.gz JYWJJZICDITTSZ-NSHDSACASA-N 0 2 289.339 0.240 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@@H]2C[C@H]2c2cnn(C)c2)c1C#N ZINC000377219061 357554024 /nfs/dbraw/zinc/55/40/24/357554024.db2.gz ZWWSQHRHBZIVFS-VHSXEESVSA-N 0 2 270.296 0.487 20 30 CCEDLN Cc1nc(=NC(=O)NCCc2cccc(C#N)c2)[nH]n1C ZINC000455545604 236343836 /nfs/dbraw/zinc/34/38/36/236343836.db2.gz NHFGLBRKQVDWHO-UHFFFAOYSA-N 0 2 284.323 0.781 20 30 CCEDLN CCO[C@@H]1C[C@@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000588767373 359336464 /nfs/dbraw/zinc/33/64/64/359336464.db2.gz YRBUAGGBKLZKFD-WCBMZHEXSA-N 0 2 260.297 0.944 20 30 CCEDLN C#CC[N@@H+](C)CCCNC(=O)NCc1c[nH+]ccc1OC ZINC000297243213 200123554 /nfs/dbraw/zinc/12/35/54/200123554.db2.gz XSMYGYRVTGGIDF-UHFFFAOYSA-N 0 2 290.367 0.845 20 30 CCEDLN CO[C@H](Cc1ccccc1)Cn1c(=O)[nH]cc(C#N)c1=O ZINC000592354399 359823632 /nfs/dbraw/zinc/82/36/32/359823632.db2.gz NRBPHSLSBXTOHW-CYBMUJFWSA-N 0 2 285.303 0.666 20 30 CCEDLN C=CCn1cc(C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)nn1 ZINC000592947023 359991476 /nfs/dbraw/zinc/99/14/76/359991476.db2.gz NWGXVMOIWAUEQH-UHFFFAOYSA-N 0 2 283.295 0.610 20 30 CCEDLN C[C@H](CC#N)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000597624449 361167182 /nfs/dbraw/zinc/16/71/82/361167182.db2.gz AADZOFDNJFZQSB-BDAKNGLRSA-N 0 2 263.301 0.766 20 30 CCEDLN Cn1nncc1S(=O)(=O)Nc1ccc(F)c(C#N)c1 ZINC000616175478 365202206 /nfs/dbraw/zinc/20/22/06/365202206.db2.gz BZFFVFBKPRWVNY-UHFFFAOYSA-N 0 2 281.272 0.627 20 30 CCEDLN C=CC[C@H]1CCN(C(=O)C(=O)N=c2ncn(C(C)C)[nH]2)C1 ZINC000627733225 369086393 /nfs/dbraw/zinc/08/63/93/369086393.db2.gz OMOSWTOWFLOSAU-NSHDSACASA-N 0 2 291.355 0.644 20 30 CCEDLN C=CCn1c(=[NH2+])[n-]nc1SCc1cncc(OC)n1 ZINC000629127696 369527894 /nfs/dbraw/zinc/52/78/94/369527894.db2.gz ZBMCQNSZQBFRFK-UHFFFAOYSA-N 0 2 278.341 0.968 20 30 CCEDLN COc1ccnc(NS(=O)(=O)c2ccc(C#N)nc2)c1 ZINC000089641860 284624412 /nfs/dbraw/zinc/62/44/12/284624412.db2.gz OPGUOPADIFLORX-UHFFFAOYSA-N 0 2 290.304 0.580 20 30 CCEDLN C#CCONC(=O)CN1CCc2ccccc2C1=O ZINC000291373782 388922077 /nfs/dbraw/zinc/92/20/77/388922077.db2.gz ZPLLNVYUCCZHJR-UHFFFAOYSA-N 0 2 258.277 0.366 20 30 CCEDLN C[C@@H](NC(=O)c1ccc(C#N)c(O)c1)c1nnc[nH]1 ZINC000188590735 388934328 /nfs/dbraw/zinc/93/43/28/388934328.db2.gz QLTLRDHXDGNYHK-SSDOTTSWSA-N 0 2 257.253 0.873 20 30 CCEDLN C=CC[C@H](CO)NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000337047541 389038753 /nfs/dbraw/zinc/03/87/53/389038753.db2.gz HBSCZTVCCKDBCK-LLVKDONJSA-N 0 2 289.291 0.697 20 30 CCEDLN CO[C@@H]1CN(C([O-])=[NH+][C@H]2CCc3[nH]c[nH+]c3C2)C[C@@H]1OC ZINC000329697006 389188918 /nfs/dbraw/zinc/18/89/18/389188918.db2.gz CCDZHIXGYPDDDT-TVYUQYBPSA-N 0 2 294.355 0.527 20 30 CCEDLN Cc1nnc(NCCc2nc(N)no2)c(C#N)c1C ZINC000342292789 389207611 /nfs/dbraw/zinc/20/76/11/389207611.db2.gz KCHLPWIRQSKTBI-UHFFFAOYSA-N 0 2 259.273 0.415 20 30 CCEDLN N#Cc1cc(NCCc2nc(N)no2)cc(N)c1[N+](=O)[O-] ZINC000342298699 389208211 /nfs/dbraw/zinc/20/82/11/389208211.db2.gz WCPWYBYOZWMAKY-UHFFFAOYSA-N 0 2 289.255 0.499 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000281260751 389611994 /nfs/dbraw/zinc/61/19/94/389611994.db2.gz GJIUGVRGOGOJHV-SCZZXKLOSA-N 0 2 298.368 0.288 20 30 CCEDLN CCN(C[C@@H](C)C#N)C(=O)Cc1n[nH]c(=NC)s1 ZINC000352433612 389810223 /nfs/dbraw/zinc/81/02/23/389810223.db2.gz WUORMRWCIDUQTA-QMMMGPOBSA-N 0 2 267.358 0.552 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)[C@H](C)NC(=O)c2ccoc2)c1C#N ZINC000431679632 389864228 /nfs/dbraw/zinc/86/42/28/389864228.db2.gz CUBLJKWKSLYEOV-QMMMGPOBSA-N 0 2 287.279 0.362 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2ccc3c(c2)OCC(=O)N3)c1C#N ZINC000431664996 389864363 /nfs/dbraw/zinc/86/43/63/389864363.db2.gz CCKPDENWOPWASM-UHFFFAOYSA-N 0 2 297.274 0.595 20 30 CCEDLN C=CC[C@@H](CO)CNC(=O)c1cn[nH]c1-c1cnn(C)c1 ZINC000444289655 389899951 /nfs/dbraw/zinc/89/99/51/389899951.db2.gz NMDSOXNSAMCIGW-SNVBAGLBSA-N 0 2 289.339 0.725 20 30 CCEDLN CCC(=O)N1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000448455844 389984684 /nfs/dbraw/zinc/98/46/84/389984684.db2.gz FZEMKVNKUIYTAA-QMMMGPOBSA-N 0 2 286.295 0.350 20 30 CCEDLN C[C@@H]1C[C@@]1(C#N)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000579235045 390154759 /nfs/dbraw/zinc/15/47/59/390154759.db2.gz VSKNLCWLBNDREB-KKFJDGPESA-N 0 2 275.312 0.766 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cc2n(n1)CCCO2 ZINC000578690531 390898209 /nfs/dbraw/zinc/89/82/09/390898209.db2.gz CJCCOVMCZDPSSR-UHFFFAOYSA-N 0 2 298.306 0.812 20 30 CCEDLN C#C[C@@H](CCC)NC(=O)Cc1n[nH]c(=NC)s1 ZINC000491764299 262014783 /nfs/dbraw/zinc/01/47/83/262014783.db2.gz CLJJFRPODQOTFP-QMMMGPOBSA-N 0 2 252.343 0.462 20 30 CCEDLN C=CC[C@@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000354782242 262285881 /nfs/dbraw/zinc/28/58/81/262285881.db2.gz DNIMDHVYLJGEIK-QMMMGPOBSA-N 0 2 266.253 0.967 20 30 CCEDLN C[C@@H](CC#N)NC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000277505081 263041446 /nfs/dbraw/zinc/04/14/46/263041446.db2.gz MZVYQGNNJNLIDZ-LURJTMIESA-N 0 2 265.235 0.862 20 30 CCEDLN C=C[C@@H]1CCCCN1C(=O)C(=O)N=c1nc(C)n(C)[nH]1 ZINC000340402793 263135776 /nfs/dbraw/zinc/13/57/76/263135776.db2.gz YYQARJYCPARABT-SNVBAGLBSA-N 0 2 277.328 0.051 20 30 CCEDLN Cc1[nH][nH]c(=NC(=O)c2cccc(OCC(N)=O)c2)c1C#N ZINC000357262612 300889217 /nfs/dbraw/zinc/88/92/17/300889217.db2.gz SMCWVFSPJDJZIC-UHFFFAOYSA-N 0 2 299.290 0.128 20 30 CCEDLN N#CCC[C@H](C#N)C[NH2+]C[C@H]1CCC[N@H+]1CCCO ZINC000583381460 327335054 /nfs/dbraw/zinc/33/50/54/327335054.db2.gz LQTRODIVWYQPAW-ZIAGYGMSSA-N 0 2 264.373 0.866 20 30 CCEDLN O=C(NC1=NC(=O)CN1)c1ccc2c(c1)OCCCO2 ZINC000056214102 330367058 /nfs/dbraw/zinc/36/70/58/330367058.db2.gz QBARXXHKVGWYTG-UHFFFAOYSA-N 0 2 275.264 0.638 20 30 CCEDLN N#CCc1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000444643652 330816290 /nfs/dbraw/zinc/81/62/90/330816290.db2.gz ZYHOCDMEKBPWEP-UHFFFAOYSA-N 0 2 272.268 0.898 20 30 CCEDLN C#CCN(CC#CC)Cc1cc(=O)n2[nH]ccc2n1 ZINC000490840214 332119336 /nfs/dbraw/zinc/11/93/36/332119336.db2.gz MUTMVRJTDDDMNP-UHFFFAOYSA-N 0 2 254.293 0.481 20 30 CCEDLN C#CCN(CC#C)C(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000490872143 332122832 /nfs/dbraw/zinc/12/28/32/332122832.db2.gz DXCFWEWWIXVOBF-UHFFFAOYSA-N 0 2 281.271 0.739 20 30 CCEDLN C#CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000490985800 332136145 /nfs/dbraw/zinc/13/61/45/332136145.db2.gz NPHPJVCSIFOMQQ-UHFFFAOYSA-N 0 2 259.221 0.899 20 30 CCEDLN C=C[C@H](C)ONC(=O)CNC(=O)OCC(F)(F)F ZINC000496169066 332541109 /nfs/dbraw/zinc/54/11/09/332541109.db2.gz JKLQYTHWTMYVBA-LURJTMIESA-N 0 2 270.207 0.897 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000739402910 581131146 /nfs/dbraw/zinc/13/11/46/581131146.db2.gz IDWCVSHYWGBUOI-VXGBXAGGSA-N 0 2 296.371 0.679 20 30 CCEDLN CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@H](C)C1 ZINC000739402910 581131148 /nfs/dbraw/zinc/13/11/48/581131148.db2.gz IDWCVSHYWGBUOI-VXGBXAGGSA-N 0 2 296.371 0.679 20 30 CCEDLN COc1cccc(C=NNc2nnc(C)c(=O)[nH]2)n1 ZINC000790148778 581178441 /nfs/dbraw/zinc/17/84/41/581178441.db2.gz LZCDOAHFZCFBKI-UHFFFAOYSA-N 0 2 260.257 0.735 20 30 CCEDLN C=CCN(CCOC)C(=O)C[C@H]1SC(=N)NC1=O ZINC000791354367 581216871 /nfs/dbraw/zinc/21/68/71/581216871.db2.gz QRUIUPVKWYQPJW-MRVPVSSYSA-N 0 2 271.342 0.204 20 30 CCEDLN C#CCCCCCC(=O)NS(=O)(=O)c1cnn(C)c1 ZINC000780301503 581224112 /nfs/dbraw/zinc/22/41/12/581224112.db2.gz IUURWSDLCIOQED-UHFFFAOYSA-N 0 2 283.353 0.809 20 30 CCEDLN Cc1cc([C@@H](C#N)C(=O)c2cnn(C)n2)nc(C)n1 ZINC000793124817 581285057 /nfs/dbraw/zinc/28/50/57/581285057.db2.gz NCKUVHHORMXYOT-SECBINFHSA-N 0 2 256.269 0.712 20 30 CCEDLN Cc1cc(C(C#N)C(=O)c2cnn(C)n2)nc(C)n1 ZINC000793124817 581285059 /nfs/dbraw/zinc/28/50/59/581285059.db2.gz NCKUVHHORMXYOT-SECBINFHSA-N 0 2 256.269 0.712 20 30 CCEDLN Cc1nnc(S)n(N=C[C@H]2CCSC2)c1=O ZINC000782133553 581289982 /nfs/dbraw/zinc/28/99/82/581289982.db2.gz ZORMILRLQPNITO-SSDOTTSWSA-N 0 2 256.356 0.822 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000739416246 581549216 /nfs/dbraw/zinc/54/92/16/581549216.db2.gz YYDCPGGQMUIKDD-NSHDSACASA-N 0 2 282.344 0.433 20 30 CCEDLN CCN(CCC#N)C(=O)C[N@H+]1CCN(C(=O)[O-])[C@@H](C)C1 ZINC000739416246 581549219 /nfs/dbraw/zinc/54/92/19/581549219.db2.gz YYDCPGGQMUIKDD-NSHDSACASA-N 0 2 282.344 0.433 20 30 CCEDLN Cc1nnc([S-])n(N=C2C[C@@H](C)[N@@H+](C3CC3)C2)c1=O ZINC000753956076 581566799 /nfs/dbraw/zinc/56/67/99/581566799.db2.gz UEGOELSMLGTVGF-SSDOTTSWSA-N 0 2 279.369 0.696 20 30 CCEDLN Cc1nnc([S-])n(N=C2C[C@@H](C)[N@H+](C3CC3)C2)c1=O ZINC000753956076 581566800 /nfs/dbraw/zinc/56/68/00/581566800.db2.gz UEGOELSMLGTVGF-SSDOTTSWSA-N 0 2 279.369 0.696 20 30 CCEDLN CN(CC[NH+]1CCN(C(=O)[O-])CC1)C(=O)C(C)(C)C#N ZINC000739681054 581592785 /nfs/dbraw/zinc/59/27/85/581592785.db2.gz DWQSCELBXACLBO-UHFFFAOYSA-N 0 2 282.344 0.290 20 30 CCEDLN C=CCn1nc(CC)c(CC)c(-c2nn[nH]n2)c1=O ZINC000735449266 581647984 /nfs/dbraw/zinc/64/79/84/581647984.db2.gz OFUXBRKSCTZAQA-UHFFFAOYSA-N 0 2 260.301 0.734 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H](CC(C)C)NC(=O)[O-])CC1 ZINC000736078487 581685972 /nfs/dbraw/zinc/68/59/72/581685972.db2.gz AGNNFFHVSWUMCY-GFCCVEGCSA-N 0 2 281.356 0.446 20 30 CCEDLN N#Cc1ccc(OC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cc1 ZINC000730687608 581727192 /nfs/dbraw/zinc/72/71/92/581727192.db2.gz YJYVKFUYZYQBFP-UHFFFAOYSA-N 0 2 295.258 0.548 20 30 CCEDLN N#C[C@]1(NC(=O)C[C@H]2SC(=N)NC2=O)CCSC1 ZINC000742604836 581787313 /nfs/dbraw/zinc/78/73/13/581787313.db2.gz NTTRJNRWJGBWOL-LHLIQPBNSA-N 0 2 284.366 0.058 20 30 CCEDLN C=CCNC(=O)C(C#N)=C([O-])c1ccnc(-n2cc[nH+]c2)c1 ZINC000773980257 581951153 /nfs/dbraw/zinc/95/11/53/581951153.db2.gz PONOTDRECRTPSF-LBPRGKRZSA-N 0 2 295.302 0.892 20 30 CCEDLN C[C@@H]1COCC[C@H]1C(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000774143698 581961465 /nfs/dbraw/zinc/96/14/65/581961465.db2.gz VAMIUWFAWQPQOO-GMTAPVOTSA-N 0 2 275.308 0.984 20 30 CCEDLN C=C(Br)CNC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000776341829 582068769 /nfs/dbraw/zinc/06/87/69/582068769.db2.gz NGIZCPFXQDXLEZ-UHFFFAOYSA-N 0 2 293.146 0.627 20 30 CCEDLN N#CCN(CC(=O)[O-])C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000739088286 582102192 /nfs/dbraw/zinc/10/21/92/582102192.db2.gz UJGCVPDCBQOKNT-UHFFFAOYSA-N 0 2 298.302 0.982 20 30 CCEDLN N#Cc1ccc(OCC[N@@H+]2CCO[C@@H](C(=O)[O-])C2)cc1 ZINC000043704702 599977651 /nfs/dbraw/zinc/97/76/51/599977651.db2.gz GLAHSACQWQXWMU-CYBMUJFWSA-N 0 2 276.292 0.722 20 30 CCEDLN N#Cc1ccc(OCC[N@H+]2CCO[C@@H](C(=O)[O-])C2)cc1 ZINC000043704702 599977653 /nfs/dbraw/zinc/97/76/53/599977653.db2.gz GLAHSACQWQXWMU-CYBMUJFWSA-N 0 2 276.292 0.722 20 30 CCEDLN Cc1nc(-c2nn[nH]n2)c(N=NCc2c[nH]cn2)o1 ZINC000826322862 607887155 /nfs/dbraw/zinc/88/71/55/607887155.db2.gz DXOSQSTWHQSGIP-UHFFFAOYSA-N 0 2 259.233 0.332 20 30 CCEDLN C#CCO[N-]C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CC(C)C ZINC000812784055 612993094 /nfs/dbraw/zinc/99/30/94/612993094.db2.gz SHWJOEDQKIOKPU-LBPRGKRZSA-N 0 2 292.339 0.164 20 30 CCEDLN C#CCO[N-]C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CC(C)C ZINC000812784055 612993095 /nfs/dbraw/zinc/99/30/95/612993095.db2.gz SHWJOEDQKIOKPU-LBPRGKRZSA-N 0 2 292.339 0.164 20 30 CCEDLN C#CC[C@H](NC(=O)[C@H]1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000910047984 613069798 /nfs/dbraw/zinc/06/97/98/613069798.db2.gz BGPIBXCALBKMBA-UWVGGRQHSA-N 0 2 261.281 0.038 20 30 CCEDLN C#C[C@@H](CO)NS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000867341091 613090684 /nfs/dbraw/zinc/09/06/84/613090684.db2.gz IBKPHKYMOKFULF-ZETCQYMHSA-N 0 2 290.728 0.478 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825642027 613294004 /nfs/dbraw/zinc/29/40/04/613294004.db2.gz DFQBXKWCESJJPO-STQMWFEESA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000825642027 613294006 /nfs/dbraw/zinc/29/40/06/613294006.db2.gz DFQBXKWCESJJPO-STQMWFEESA-N 0 2 298.383 0.975 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000895898640 613361330 /nfs/dbraw/zinc/36/13/30/613361330.db2.gz ABMFXJJXOYEVHP-ONGXEEELSA-N 0 2 280.328 0.540 20 30 CCEDLN C=CC[C@@H](C)OC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000860903251 613400766 /nfs/dbraw/zinc/40/07/66/613400766.db2.gz VWNNSKYDWMEVGQ-MRVPVSSYSA-N 0 2 262.269 0.579 20 30 CCEDLN C=C[C@H](C)O[N-]C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000846546194 613484104 /nfs/dbraw/zinc/48/41/04/613484104.db2.gz SUFUKGYKVMOGMN-ZDUSSCGKSA-N 0 2 290.367 0.826 20 30 CCEDLN C=CCN(CC(=O)[O-])C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000846118539 613641963 /nfs/dbraw/zinc/64/19/63/613641963.db2.gz PASCIPHZJYYNRN-SNVBAGLBSA-N 0 2 251.286 0.933 20 30 CCEDLN CN(C)C[C@@](C)(C#N)NC(=O)C(F)C(F)(F)F ZINC000844526059 615935094 /nfs/dbraw/zinc/93/50/94/615935094.db2.gz AXWBVOAELKQYCP-POYBYMJQSA-N 0 2 255.215 0.847 20 30 CCEDLN CN1C(=O)CC[C@@H](/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000818995113 616126449 /nfs/dbraw/zinc/12/64/49/616126449.db2.gz PWJKKPDEYWNSMT-FBWGLTFQSA-N 0 2 291.263 0.867 20 30 CCEDLN CNC(=O)C(C#N)=C([O-])c1c[nH+]c2n1CCCCC2 ZINC000857010410 616778076 /nfs/dbraw/zinc/77/80/76/616778076.db2.gz MUMZFAYOSNRJPX-VIFPVBQESA-N 0 2 260.297 0.678 20 30 CCEDLN N#Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000916625534 637911053 /nfs/dbraw/zinc/91/10/53/637911053.db2.gz JXMDNXUGJPBBML-UHFFFAOYSA-N 0 2 291.654 0.346 20 30 CCEDLN N#CCN[C@H]1CCCN(C(=O)C(F)C(F)(F)F)C1 ZINC000999210438 638967772 /nfs/dbraw/zinc/96/77/72/638967772.db2.gz QUKOLGAHHGVOTD-YUMQZZPRSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN[C@H]1CCCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC000999210438 638967775 /nfs/dbraw/zinc/96/77/75/638967775.db2.gz QUKOLGAHHGVOTD-YUMQZZPRSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN1CCC(NC(=O)C(F)C(F)(F)F)CC1 ZINC000810362147 640931439 /nfs/dbraw/zinc/93/14/39/640931439.db2.gz LFBQDFNDGSJQAA-MRVPVSSYSA-N 0 2 267.226 0.991 20 30 CCEDLN N#CCN1CCC(NC(=O)[C@@H](F)C(F)(F)F)CC1 ZINC000810362147 640931444 /nfs/dbraw/zinc/93/14/44/640931444.db2.gz LFBQDFNDGSJQAA-MRVPVSSYSA-N 0 2 267.226 0.991 20 30 CCEDLN O=C(N[C@H]1CCN(O)C1=O)c1ccc([N+](=O)[O-])cc1O ZINC000816692251 641193140 /nfs/dbraw/zinc/19/31/40/641193140.db2.gz JURQZRPCPHDZDA-QMMMGPOBSA-N 0 2 281.224 0.020 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)C(F)C(F)(F)F ZINC000816759246 641215829 /nfs/dbraw/zinc/21/58/29/641215829.db2.gz IZMADOFVJWBKJA-WHFBIAKZSA-N 0 2 258.171 0.383 20 30 CCEDLN O=C(N[C@H]1CCCN(O)C1=O)[C@H](F)C(F)(F)F ZINC000816759246 641215833 /nfs/dbraw/zinc/21/58/33/641215833.db2.gz IZMADOFVJWBKJA-WHFBIAKZSA-N 0 2 258.171 0.383 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@@H]2CCC3(CCOCC3)O2)c1=O ZINC000882178201 647379937 /nfs/dbraw/zinc/37/99/37/647379937.db2.gz DGUHTYJFCRTDSQ-NSHDSACASA-N 0 2 291.307 0.136 20 30 CCEDLN N#Cc1ccc([C@@H]2CN(Cc3n[nH]c(=O)[nH]3)CCO2)cc1 ZINC000933630816 649131295 /nfs/dbraw/zinc/13/12/95/649131295.db2.gz UFMNYIDFMNVBBW-LBPRGKRZSA-N 0 2 285.307 0.955 20 30 CCEDLN C[C@H](C[NH+]1CCC(C#N)(C(=O)[O-])CC1)S(C)(=O)=O ZINC001571002282 963222313 /nfs/dbraw/zinc/22/23/13/963222313.db2.gz SJIJWFKNLXOPQL-SECBINFHSA-N 0 2 274.342 0.110 20 30 CCEDLN COCC#CC[NH+]1CC[C@H]1CN(C)C(=O)[C@@H]1CCC[N@H+]1C ZINC001231253976 805761396 /nfs/dbraw/zinc/76/13/96/805761396.db2.gz DDJVOFBRTFORIY-GJZGRUSLSA-N 0 2 293.411 0.263 20 30 CCEDLN CN1CCC[N@@H+](Cc2ccc(C#N)cc2O)CC1=O ZINC001233386340 806052188 /nfs/dbraw/zinc/05/21/88/806052188.db2.gz PYLAKZLMVYSSPE-UHFFFAOYSA-N 0 2 259.309 0.928 20 30 CCEDLN CN(C[C@@H]1CCN1CC#N)C(=O)C(F)C(F)(F)F ZINC001234423297 806241941 /nfs/dbraw/zinc/24/19/41/806241941.db2.gz DUQWBSWLUPWBIT-YUMQZZPRSA-N 0 2 267.226 0.943 20 30 CCEDLN CN(C[C@@H]1CCN1CC#N)C(=O)[C@H](F)C(F)(F)F ZINC001234423297 806241947 /nfs/dbraw/zinc/24/19/47/806241947.db2.gz DUQWBSWLUPWBIT-YUMQZZPRSA-N 0 2 267.226 0.943 20 30 CCEDLN CCN(CC1CCC1)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001120842216 798947259 /nfs/dbraw/zinc/94/72/59/798947259.db2.gz KTKVDBCINPMXGM-UHFFFAOYSA-N 0 2 262.313 0.572 20 30 CCEDLN COC(=O)n1ncc(C#N)c1Nc1cnc(C#N)c(C#N)n1 ZINC001158970392 801729280 /nfs/dbraw/zinc/72/92/80/801729280.db2.gz USUZNWZFIUPDJY-UHFFFAOYSA-N 0 2 294.234 0.646 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2csc([N+](=O)[O-])c2)c1=O ZINC001166383585 802903739 /nfs/dbraw/zinc/90/37/39/802903739.db2.gz MWTMOCSPYFHQEO-UHFFFAOYSA-N 0 2 278.249 0.426 20 30 CCEDLN C=C1O[C@@H](C)C(=O)C1Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227070261 805317670 /nfs/dbraw/zinc/31/76/70/805317670.db2.gz MZPJGLOYDDCIBC-BYPYZUCNSA-N 0 2 262.225 0.657 20 30 CCEDLN C#CC[N@H+]1CC[C@@H](CNC(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC001028638266 813086827 /nfs/dbraw/zinc/08/68/27/813086827.db2.gz FEZINKALTUJWJM-UONOGXRCSA-N 0 2 286.379 0.517 20 30 CCEDLN CC#CCN1CC(O)(CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001271288979 814367509 /nfs/dbraw/zinc/36/75/09/814367509.db2.gz CXONUDWTDLQIGC-QMMMGPOBSA-N 0 2 282.237 0.073 20 30 CCEDLN CC#CCN1CC(O)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001271288979 814367508 /nfs/dbraw/zinc/36/75/08/814367508.db2.gz CXONUDWTDLQIGC-QMMMGPOBSA-N 0 2 282.237 0.073 20 30 CCEDLN C=C(C)C[NH+]1CC(NC(=O)[C@@H]2C[N@H+]3CC4CC3(C4)CO2)C1 ZINC001030704935 816238904 /nfs/dbraw/zinc/23/89/04/816238904.db2.gz JHBSGWGKYPKJRC-UGWHAMFMSA-N 0 2 291.395 0.226 20 30 CCEDLN N#Cc1cnc(NCCNC(=O)C(F)(F)F)cn1 ZINC001156200112 835991664 /nfs/dbraw/zinc/99/16/64/835991664.db2.gz QBTZQAKSHLMTOF-UHFFFAOYSA-N 0 2 259.191 0.439 20 30 CCEDLN N#Cc1c[nH]c(=O)n(Cc2cc(F)cc(F)c2)c1=O ZINC001189575265 845173823 /nfs/dbraw/zinc/17/38/23/845173823.db2.gz VZGROPJHXSQVLX-UHFFFAOYSA-N 0 2 263.203 0.735 20 30 CCEDLN N#Cc1ccc(F)c(S(=O)(=O)Nc2nnco2)c1 ZINC001190607975 845443148 /nfs/dbraw/zinc/44/31/48/845443148.db2.gz GPSSSPDLPMPKRU-UHFFFAOYSA-N 0 2 268.229 0.881 20 30 CCEDLN Cc1c(NS(=O)(=O)CC#N)cnn1[C@H]1CCOC1 ZINC001192951150 845933022 /nfs/dbraw/zinc/93/30/22/845933022.db2.gz IDEPEURJOXLZGQ-VIFPVBQESA-N 0 2 270.314 0.418 20 30 CCEDLN CC(=O)c1ccc(NS(=O)(=O)CC#N)cc1O ZINC001192979102 845961769 /nfs/dbraw/zinc/96/17/69/845961769.db2.gz YPCQNLZSMVSULH-UHFFFAOYSA-N 0 2 254.267 0.860 20 30 CCEDLN N#Cc1cccc(C(=O)Nc2[nH]c(=O)nc3nc[nH]c32)c1O ZINC001193658157 846139746 /nfs/dbraw/zinc/13/97/46/846139746.db2.gz VVSUTRGWNBCOIE-UHFFFAOYSA-N 0 2 296.246 0.888 20 30 CCEDLN C=CCCCC(=O)N1CCCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC001196984536 846827511 /nfs/dbraw/zinc/82/75/11/846827511.db2.gz GIOKWNVQPDGUAO-UHFFFAOYSA-N 0 2 293.371 0.901 20 30 CCEDLN Cc1ccc(S(=O)(=O)Nc2ncn(C)n2)cc1C#N ZINC001201287391 847753544 /nfs/dbraw/zinc/75/35/44/847753544.db2.gz ISTZWIHGQUQNQG-UHFFFAOYSA-N 0 2 277.309 0.796 20 30 CCEDLN CC#CC[NH2+]C[C@@H]1CN(C(=O)Cc2c[nH+]c[nH]2)CCCO1 ZINC001201494545 847785742 /nfs/dbraw/zinc/78/57/42/847785742.db2.gz VIDHEAGOJPCCQW-CQSZACIVSA-N 0 2 290.367 0.183 20 30 CCEDLN C#CC[N@@H+]1CC[C@@]2(CCN(C(=O)CCc3c[nH+]c[nH]3)C2)C1 ZINC001041347830 850434484 /nfs/dbraw/zinc/43/44/84/850434484.db2.gz ZXAGVWYDUUHXBH-MRXNPFEDSA-N 0 2 286.379 0.900 20 30 CCEDLN C#CC[N@H+]1CC[C@H]2CCN(C(=O)CCn3cc[nH+]c3)C[C@H]21 ZINC001042173123 850586700 /nfs/dbraw/zinc/58/67/00/850586700.db2.gz LVURTAMNOWHJMJ-LSDHHAIUSA-N 0 2 286.379 0.829 20 30 CCEDLN C=CCS(=O)(=O)Nc1nccnc1C(=O)OCC ZINC001259923542 851661392 /nfs/dbraw/zinc/66/13/92/851661392.db2.gz PMJGDORGNVOYAQ-UHFFFAOYSA-N 0 2 271.298 0.581 20 30 CCEDLN C=CCOC[C@H]([NH2+]Cc1conc1CC)C(=O)[O-] ZINC001262157578 852500339 /nfs/dbraw/zinc/50/03/39/852500339.db2.gz IGYAOLJUBKPSAF-NSHDSACASA-N 0 2 254.286 0.982 20 30 CCEDLN Cc1ccc(S(=O)(=O)Nc2nnn(C)n2)c(C#N)c1 ZINC001364072540 893936906 /nfs/dbraw/zinc/93/69/06/893936906.db2.gz PTIPXISBBLHSAA-UHFFFAOYSA-N 0 2 278.297 0.191 20 30 CCEDLN C#CCN1CCO[C@](C)(CNC(=O)C(F)C(F)(F)F)C1 ZINC001107956086 897598117 /nfs/dbraw/zinc/59/81/17/897598117.db2.gz GWUMAJRPGYUIDM-GXSJLCMTSA-N 0 2 296.264 0.727 20 30 CCEDLN C#CCN1CCO[C@](C)(CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001107956086 897598130 /nfs/dbraw/zinc/59/81/30/897598130.db2.gz GWUMAJRPGYUIDM-GXSJLCMTSA-N 0 2 296.264 0.727 20 30 CCEDLN C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cn1c[nH+]cc1C ZINC001032522530 897696314 /nfs/dbraw/zinc/69/63/14/897696314.db2.gz LBVWOSXQKGNZDB-STQMWFEESA-N 0 2 258.325 0.110 20 30 CCEDLN C=CCC[N@H+]1C[C@@H](NC(=O)CCc2c[nH+]c[nH]2)[C@H](OC)C1 ZINC001212385572 897783344 /nfs/dbraw/zinc/78/33/44/897783344.db2.gz PDJUTIDYOZYHQL-ZIAGYGMSSA-N 0 2 292.383 0.734 20 30 CCEDLN COC(=O)[C@@H](NS(=O)(=O)CC#N)[C@@H](C)OC(C)(C)C ZINC001192994783 900028544 /nfs/dbraw/zinc/02/85/44/900028544.db2.gz SDFCZYRAMXBUPR-BDAKNGLRSA-N 0 2 292.357 0.175 20 30 CCEDLN N#Cc1cccc([C@@H]2C[C@H]2C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC001412633353 901888988 /nfs/dbraw/zinc/88/89/88/901888988.db2.gz HOJUPQRPSFHALX-WDEREUQCSA-N 0 2 283.291 0.802 20 30 CCEDLN Cc1ccccc1CNC(=O)Cn1c(=O)[nH]cc(C#N)c1=O ZINC001412922002 902358849 /nfs/dbraw/zinc/35/88/49/902358849.db2.gz LZDWPAJNPSMKFZ-UHFFFAOYSA-N 0 2 298.302 0.033 20 30 CCEDLN CS[C@@H](C)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001337079885 921179115 /nfs/dbraw/zinc/17/91/15/921179115.db2.gz FNUXXSJEWPCIIB-LURJTMIESA-N 0 2 254.315 0.109 20 30 CCEDLN CCOC(=O)c1cc(C=NNc2ccn(C)n2)[nH]n1 ZINC001328379121 915153465 /nfs/dbraw/zinc/15/34/65/915153465.db2.gz NGVLPQQFBKIXEC-UHFFFAOYSA-N 0 2 262.273 0.766 20 30 CCEDLN Cc1[nH+]cc(C=Nn2c([S-])nnc(C)c2=O)n1C ZINC001328519396 915244729 /nfs/dbraw/zinc/24/47/29/915244729.db2.gz UEQOJADUOXVZJA-UHFFFAOYSA-N 0 2 264.314 0.160 20 30 CCEDLN C=CC1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001339577578 921767138 /nfs/dbraw/zinc/76/71/38/921767138.db2.gz FIRNIKBCLUTYFJ-UHFFFAOYSA-N 0 2 260.297 0.348 20 30 CCEDLN C=CC[N@H+](CC(=O)[O-])Cc1cnn(CCOC)c1 ZINC001334776301 919760660 /nfs/dbraw/zinc/76/06/60/919760660.db2.gz CMMRDKJASJZFNG-UHFFFAOYSA-N 0 2 253.302 0.602 20 30 CCEDLN C=CC[N@@H+](CC(=O)[O-])Cc1cnn(CCOC)c1 ZINC001334776301 919760668 /nfs/dbraw/zinc/76/06/68/919760668.db2.gz CMMRDKJASJZFNG-UHFFFAOYSA-N 0 2 253.302 0.602 20 30 CCEDLN C[C@@H]1C[C@@H](C)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1 ZINC001336433830 920773401 /nfs/dbraw/zinc/77/34/01/920773401.db2.gz WNZROIWZXRVWGC-RKDXNWHRSA-N 0 2 262.313 0.428 20 30 CCEDLN C=C(C)[C@@H]1OCC[C@H]1CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336617512 920880721 /nfs/dbraw/zinc/88/07/21/920880721.db2.gz UYTRSFPKZPPSSP-ONGXEEELSA-N 0 2 290.323 0.338 20 30 CCEDLN Cn1c(=O)[nH]c(N2CC[C@H]2C(C)(C)C)c(C#N)c1=O ZINC001336822398 921042538 /nfs/dbraw/zinc/04/25/38/921042538.db2.gz BHBOFZBNBOQHHY-VIFPVBQESA-N 0 2 262.313 0.570 20 30 CCEDLN Cn1c(=O)[nH]c(NC[C@]2(C)CCCC[C@@H]2O)c(C#N)c1=O ZINC001421074846 924135383 /nfs/dbraw/zinc/13/53/83/924135383.db2.gz ALLVIUQQJXLFLJ-HZMBPMFUSA-N 0 2 292.339 0.298 20 30 CCEDLN C=CC[C@H](NC(=O)NCC[N@@H+]1CCOC(C)(C)C1)C(=O)[O-] ZINC001354039822 925991838 /nfs/dbraw/zinc/99/18/38/925991838.db2.gz RDTCOOCFXSJYHM-NSHDSACASA-N 0 2 299.371 0.426 20 30 CCEDLN C=CC[C@H](NC(=O)NCC[N@H+]1CCOC(C)(C)C1)C(=O)[O-] ZINC001354039822 925991844 /nfs/dbraw/zinc/99/18/44/925991844.db2.gz RDTCOOCFXSJYHM-NSHDSACASA-N 0 2 299.371 0.426 20 30 CCEDLN Cn1c(=O)[nH]c(Nc2cnn(CC(F)F)c2)c(C#N)c1=O ZINC001413877100 926561206 /nfs/dbraw/zinc/56/12/06/926561206.db2.gz DRFAEWOSLKHVNB-UHFFFAOYSA-N 0 2 296.237 0.150 20 30 CCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 ZINC001358045329 926626235 /nfs/dbraw/zinc/62/62/35/926626235.db2.gz IYAUVAYPLRAOPM-ZDCRXTMVSA-N 0 2 285.303 0.927 20 30 CCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC001362828197 928543216 /nfs/dbraw/zinc/54/32/16/928543216.db2.gz SBNYLYBWCBTMBL-LLVKDONJSA-N 0 2 297.318 0.909 20 30 CCEDLN Cc1cnc([C@H](C)Nc2[nH]c(=O)n(C)c(=O)c2C#N)s1 ZINC001363143827 928917104 /nfs/dbraw/zinc/91/71/04/928917104.db2.gz OYLCLHCPPSVJES-ZETCQYMHSA-N 0 2 291.336 0.883 20 30 CCEDLN N#Cc1c[nH]c(=O)n(C[C@H]2CCC[C@]3(CCOC3)O2)c1=O ZINC001363761197 929551738 /nfs/dbraw/zinc/55/17/38/929551738.db2.gz NDQLIMQKIVPXBT-BXUZGUMPSA-N 0 2 291.307 0.136 20 30 CCEDLN C#CC[C@H](NC(=O)c1cc(F)c(O)c(F)c1)C(=O)OC ZINC001451184019 931393671 /nfs/dbraw/zinc/39/36/71/931393671.db2.gz YLVIDVXCSPXXRC-JTQLQIEISA-N 0 2 283.230 0.965 20 30 CCEDLN C#CC[C@@H](NC(=O)c1cc(F)c(O)c(F)c1)C(=O)OC ZINC001451184033 931393928 /nfs/dbraw/zinc/39/39/28/931393928.db2.gz YLVIDVXCSPXXRC-SNVBAGLBSA-N 0 2 283.230 0.965 20 30 CCEDLN C#CC[N@H+](CC(=O)[O-])Cc1ccc2c(c1)nnn2C ZINC001588423660 958207225 /nfs/dbraw/zinc/20/72/25/958207225.db2.gz BPVVBMAUQKNTGZ-UHFFFAOYSA-N 0 2 258.281 0.488 20 30 CCEDLN C#CC[N@@H+](CC(=O)[O-])Cc1ccc2c(c1)nnn2C ZINC001588423660 958207242 /nfs/dbraw/zinc/20/72/42/958207242.db2.gz BPVVBMAUQKNTGZ-UHFFFAOYSA-N 0 2 258.281 0.488 20 30 CCEDLN C=C(Cl)C[NH+]1CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C1 ZINC001570999573 963209115 /nfs/dbraw/zinc/20/91/15/963209115.db2.gz IOFBYJCLJWRMTM-VHSXEESVSA-N 0 2 272.732 0.508 20 30 CCEDLN C#CC[N@H+]1CCCN(C(=O)c2ccc(C(=O)[O-])o2)CC1 ZINC001588477480 983516279 /nfs/dbraw/zinc/51/62/79/983516279.db2.gz SZWONDBRXIGBCA-UHFFFAOYSA-N 0 2 276.292 0.759 20 30 CCEDLN C#CC[N@@H+]1CCCN(C(=O)c2ccc(C(=O)[O-])o2)CC1 ZINC001588477480 983516280 /nfs/dbraw/zinc/51/62/80/983516280.db2.gz SZWONDBRXIGBCA-UHFFFAOYSA-N 0 2 276.292 0.759 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001588808531 984262339 /nfs/dbraw/zinc/26/23/39/984262339.db2.gz HHGGWCDULSTJQX-GXSJLCMTSA-N 0 2 281.312 0.503 20 30 CCEDLN C=CCCO[C@@H](C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001588808531 984262343 /nfs/dbraw/zinc/26/23/43/984262343.db2.gz HHGGWCDULSTJQX-GXSJLCMTSA-N 0 2 281.312 0.503 20 30 CCEDLN C[C@]1(C#N)CC[N@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC001593743193 996366213 /nfs/dbraw/zinc/36/62/13/996366213.db2.gz QTMHSBOYQZIGJF-GFCCVEGCSA-N 0 2 263.301 0.141 20 30 CCEDLN C[C@]1(C#N)CC[N@@H+](CCc2cn(CC(=O)[O-])nn2)C1 ZINC001593743193 996366217 /nfs/dbraw/zinc/36/62/17/996366217.db2.gz QTMHSBOYQZIGJF-GFCCVEGCSA-N 0 2 263.301 0.141 20 30 CCEDLN COc1cc(C#N)ccc1C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC001599347996 998042514 /nfs/dbraw/zinc/04/25/14/998042514.db2.gz OWGXOCVQMLOKHA-VXGBXAGGSA-N 0 2 276.292 0.587 20 30 CCEDLN COc1cc(C#N)ccc1C[N@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC001599347996 998042520 /nfs/dbraw/zinc/04/25/20/998042520.db2.gz OWGXOCVQMLOKHA-VXGBXAGGSA-N 0 2 276.292 0.587 20 30 CCEDLN COCC#CC[NH2+][C@@H](C(=O)[O-])c1ccc(OC)c(O)c1 ZINC001599139019 998094175 /nfs/dbraw/zinc/09/41/75/998094175.db2.gz REOXFIYBQKXFIJ-CYBMUJFWSA-N 0 2 279.292 0.766 20 30 CCEDLN N#Cc1c[nH]c(=O)n(CC(=O)C2CCC(F)(F)CC2)c1=O ZINC000576279498 335182003 /nfs/dbraw/zinc/18/20/03/335182003.db2.gz YZINCCUCAPTSCS-UHFFFAOYSA-N 0 2 297.261 0.803 20 30 CCEDLN Cn1cc2c(n1)CCC[C@H]2C(=O)N=c1[nH][nH]cc1C#N ZINC000601639606 362336193 /nfs/dbraw/zinc/33/61/93/362336193.db2.gz PLDPENFHYZBUCH-SECBINFHSA-N 0 2 270.296 0.495 20 30 CCEDLN N#Cc1c[nH][nH]c1=NC(=O)[C@@H]1CCCN1Cc1ccccn1 ZINC000601640998 362337625 /nfs/dbraw/zinc/33/76/25/362337625.db2.gz KQHIMVVQHVUMIA-ZDUSSCGKSA-N 0 2 296.334 0.701 20 30 CCEDLN C[C@@]1(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)CCC(=O)N1 ZINC000345842959 137255475 /nfs/dbraw/zinc/25/54/75/137255475.db2.gz WPOCYIGQCPXODY-CYBMUJFWSA-N 0 2 286.295 0.540 20 30 CCEDLN C[C@H](OCC1CC1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000049137453 348443370 /nfs/dbraw/zinc/44/33/70/348443370.db2.gz DKSVVIYCJOVTMA-ZETCQYMHSA-N 0 2 259.269 0.907 20 30 CCEDLN C#CCN(CC)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000266841588 352725956 /nfs/dbraw/zinc/72/59/56/352725956.db2.gz MUUFHKONEDXUCJ-UHFFFAOYSA-N 0 2 286.291 0.840 20 30 CCEDLN N#Cc1cncc(S(=O)(=O)Nc2ncccn2)c1 ZINC000336786887 355159676 /nfs/dbraw/zinc/15/96/76/355159676.db2.gz CXQIQEGWLAOJCV-UHFFFAOYSA-N 0 2 261.266 0.544 20 30 CCEDLN COCc1nc(S(=O)(=O)Cc2cccc(C#N)c2)n[nH]1 ZINC000353875855 356308714 /nfs/dbraw/zinc/30/87/14/356308714.db2.gz IXILXUKGONPNNO-UHFFFAOYSA-N 0 2 292.320 0.797 20 30 CCEDLN CSc1[nH]c(=O)c(C(=O)N(C)C2CC(O)C2)cc1C#N ZINC000354279565 356380572 /nfs/dbraw/zinc/38/05/72/356380572.db2.gz AMGUUDOJEWUWSQ-UHFFFAOYSA-N 0 2 293.348 0.976 20 30 CCEDLN N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cc[nH]c(=O)c1 ZINC000359726185 356880465 /nfs/dbraw/zinc/88/04/65/356880465.db2.gz QKQVMPNQMHCMDL-UHFFFAOYSA-N 0 2 269.264 0.934 20 30 CCEDLN C[C@H]1OCC[C@H]1C(=O)N=c1[nH][nH]c(C2CC2)c1C#N ZINC000408173213 357952548 /nfs/dbraw/zinc/95/25/48/357952548.db2.gz HJZCKQXKEJPHMR-VXNVDRBHSA-N 0 2 260.297 0.944 20 30 CCEDLN C=C[C@@H]1OCC[C@H]1CNC(=O)N=c1nc(C)n(C)[nH]1 ZINC000573086335 358936328 /nfs/dbraw/zinc/93/63/28/358936328.db2.gz WXJOPGSRNVMRNQ-UWVGGRQHSA-N 0 2 265.317 0.258 20 30 CCEDLN Cc1nc([C@@H](C)NC(=O)N=c2[nH]n(C)cc2C#N)n[nH]1 ZINC000588259902 359319747 /nfs/dbraw/zinc/31/97/47/359319747.db2.gz QJDYWNRFEOZUFG-ZCFIWIBFSA-N 0 2 274.288 0.023 20 30 CCEDLN Cc1cc(C#N)cnc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000590290410 359434669 /nfs/dbraw/zinc/43/46/69/359434669.db2.gz HSWITVWBPTWOMM-UHFFFAOYSA-N 0 2 258.241 0.015 20 30 CCEDLN CC#CC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000592926650 359984272 /nfs/dbraw/zinc/98/42/72/359984272.db2.gz URMRATZDNHVBHA-SECBINFHSA-N 0 2 278.264 0.805 20 30 CCEDLN CC(C)n1cnc(NS(=O)(=O)c2ccc(C#N)nc2)n1 ZINC000593284149 360060523 /nfs/dbraw/zinc/06/05/23/360060523.db2.gz LQYSUORRIBLTEA-UHFFFAOYSA-N 0 2 292.324 0.926 20 30 CCEDLN CC[C@H](C#N)C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000593672312 360132884 /nfs/dbraw/zinc/13/28/84/360132884.db2.gz AWFDTRBKAGJNBF-MRVPVSSYSA-N 0 2 263.301 0.766 20 30 CCEDLN C[C@H](Cc1ccc(C#N)cc1)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000594307186 360270864 /nfs/dbraw/zinc/27/08/64/360270864.db2.gz HCNGPAHNKXYMCR-SECBINFHSA-N 0 2 285.307 0.877 20 30 CCEDLN C[C@]1(C#N)CCN(C(=O)CSc2n[nH]c(=O)[nH]2)C1 ZINC000598415386 361407709 /nfs/dbraw/zinc/40/77/09/361407709.db2.gz PNAPFLMHHYWDLL-SNVBAGLBSA-N 0 2 267.314 0.365 20 30 CCEDLN C=C(C)CN(C)C(=O)C(=O)N=c1cc(C)c(C)n[nH]1 ZINC000621703804 366845979 /nfs/dbraw/zinc/84/59/79/366845979.db2.gz MIGOVMFBMVDBAY-UHFFFAOYSA-N 0 2 262.313 0.488 20 30 CCEDLN CC(C)n1ccc(Cn2c(=O)[nH]cc(C#N)c2=O)n1 ZINC000574571234 335030638 /nfs/dbraw/zinc/03/06/38/335030638.db2.gz BGZQFXHCDMKQAR-UHFFFAOYSA-N 0 2 259.269 0.234 20 30 CCEDLN CC(C)N(C(=O)Cn1c(=O)[nH]cc(C#N)c1=O)C(C)C ZINC000574876933 335054336 /nfs/dbraw/zinc/05/43/36/335054336.db2.gz MCOLPDCBYSJDNC-UHFFFAOYSA-N 0 2 278.312 0.054 20 30 CCEDLN CC(=O)c1c[nH]c(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 ZINC000026270191 388821709 /nfs/dbraw/zinc/82/17/09/388821709.db2.gz OSEBTQHOJGGZRO-UHFFFAOYSA-N 0 2 268.236 0.936 20 30 CCEDLN CC(C)(C#N)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000339289703 389129750 /nfs/dbraw/zinc/12/97/50/389129750.db2.gz GWARGVULSLQBCY-QMMMGPOBSA-N 0 2 263.301 0.766 20 30 CCEDLN CC#CCNC(=O)N=c1ccc(-c2cnn(C)c2)n[nH]1 ZINC000433676717 389917289 /nfs/dbraw/zinc/91/72/89/389917289.db2.gz ZAIMUKFKECKLDM-UHFFFAOYSA-N 0 2 270.296 0.444 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000436793248 389984560 /nfs/dbraw/zinc/98/45/60/389984560.db2.gz JYOQPWONTCJFRP-ZETCQYMHSA-N 0 2 252.226 0.577 20 30 CCEDLN COc1cncc(C(=O)N=c2[nH][nH]c(C)c2C#N)n1 ZINC000357248149 144073636 /nfs/dbraw/zinc/07/36/36/144073636.db2.gz VCVJEENMVFXYAO-UHFFFAOYSA-N 0 2 258.241 0.063 20 30 CCEDLN C=CC[C@@H](C)NC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651573403 411899951 /nfs/dbraw/zinc/89/99/51/411899951.db2.gz ZIILURDHQNMBND-SECBINFHSA-N 0 2 265.317 0.300 20 30 CCEDLN C=CCCCCNC(=O)C(=O)N=c1ncn(C(C)C)[nH]1 ZINC000651677112 411917334 /nfs/dbraw/zinc/91/73/34/411917334.db2.gz YHQZZEMZLKKORD-UHFFFAOYSA-N 0 2 279.344 0.692 20 30 CCEDLN CC[C@@H]1C[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC(=O)N1 ZINC000350009116 287273788 /nfs/dbraw/zinc/27/37/88/287273788.db2.gz POBYANSEMPGMLY-HTQZYQBOSA-N 0 2 286.295 0.396 20 30 CCEDLN O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000330039506 228024227 /nfs/dbraw/zinc/02/42/27/228024227.db2.gz BWSLAIOSSOUIGL-MRVPVSSYSA-N 0 2 293.327 0.758 20 30 CCEDLN N#CCN1CCN(C(=O)c2cccc(O)c2[N+](=O)[O-])CC1 ZINC000281000797 328237691 /nfs/dbraw/zinc/23/76/91/328237691.db2.gz RFXXLEAZBDFKBW-UHFFFAOYSA-N 0 2 290.279 0.582 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)C[N@H+]2CC(C)(C)C[C@@H]2C)CC1 ZINC000491776473 332341952 /nfs/dbraw/zinc/34/19/52/332341952.db2.gz WBVDUEGPDGAGAG-AWEZNQCLSA-N 0 2 277.412 0.884 20 30 CCEDLN C#C[C@@H](NC(=O)N=c1ncn(CC(=O)OCC)[nH]1)C(C)C ZINC000491806115 332359620 /nfs/dbraw/zinc/35/96/20/332359620.db2.gz QGVRGDWANTWANG-SNVBAGLBSA-N 0 2 293.327 0.042 20 30 CCEDLN C=CCOCC(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000576042639 335144837 /nfs/dbraw/zinc/14/48/37/335144837.db2.gz OKOJMMJEBHRALS-UHFFFAOYSA-N 0 2 266.301 0.419 20 30 CCEDLN CCOC(=O)c1[nH]c(=O)n(-c2cccc(C#N)c2)c1O ZINC000349280691 335455784 /nfs/dbraw/zinc/45/57/84/335455784.db2.gz RYCTYCHDPNCYBU-JTQLQIEISA-N 0 2 273.248 0.546 20 30 CCEDLN C#CC[NH+]1CCN(C(=O)[C@@H]2CCCCN2C(=O)[O-])CC1 ZINC000738462070 581333777 /nfs/dbraw/zinc/33/37/77/581333777.db2.gz WEUPFDBRAVKWJM-LBPRGKRZSA-N 0 2 279.340 0.296 20 30 CCEDLN C=CCS(=O)(=O)CCNC(=O)c1cccc2[nH]nnc21 ZINC000783703217 581356475 /nfs/dbraw/zinc/35/64/75/581356475.db2.gz VFFHSGNEHVHUSU-UHFFFAOYSA-N 0 2 294.336 0.289 20 30 CCEDLN CC(C)OCCONC(=O)CNc1ccc(C#N)cn1 ZINC000795070280 581397164 /nfs/dbraw/zinc/39/71/64/581397164.db2.gz XEWOLTJVEJLDGH-UHFFFAOYSA-N 0 2 278.312 0.838 20 30 CCEDLN N#Cc1ccccc1C=CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000754353380 581587772 /nfs/dbraw/zinc/58/77/72/581587772.db2.gz CUEFSQZJHLOBDV-WAYWQWQTSA-N 0 2 269.264 0.712 20 30 CCEDLN CC(=NNCCCO)c1cc([N+](=O)[O-])ccc1O ZINC000758120841 581722361 /nfs/dbraw/zinc/72/23/61/581722361.db2.gz RNWYLMVWXMKODG-UHFFFAOYSA-N 0 2 253.258 0.996 20 30 CCEDLN N#CCCNC(=O)COC(=O)c1cc(F)c(O)c(F)c1 ZINC000759544737 581805677 /nfs/dbraw/zinc/80/56/77/581805677.db2.gz QHEBYLNOSGMPHE-UHFFFAOYSA-N 0 2 284.218 0.857 20 30 CCEDLN COCCNC(=O)C(C#N)=C([O-])c1cc[nH+]c(N(C)C)c1 ZINC000773977886 581950430 /nfs/dbraw/zinc/95/04/30/581950430.db2.gz ZUYBKHUTHYDDEK-NSHDSACASA-N 0 2 290.323 0.233 20 30 CCEDLN Cn1ccnc(N=NCc2ccc([N+](=O)[O-])c(O)c2)c1=O ZINC000748080694 581961333 /nfs/dbraw/zinc/96/13/33/581961333.db2.gz PNFBFBBDHZLHNQ-UHFFFAOYSA-N 0 2 289.251 0.840 20 30 CCEDLN N#CCOc1ccccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000748418764 581974716 /nfs/dbraw/zinc/97/47/16/581974716.db2.gz MNXZSMOYUYTWLR-UHFFFAOYSA-N 0 2 273.252 0.343 20 30 CCEDLN Cc1nnc(NN=Cc2c[nH+]ccc2N(C)C)[n-]c1=O ZINC000776179109 582056169 /nfs/dbraw/zinc/05/61/69/582056169.db2.gz LJUSAPXHMIYCIE-UHFFFAOYSA-N 0 2 273.300 0.793 20 30 CCEDLN Cn1cc[nH+]c1[C@@H]1CCN(C(=O)[C@@](C)(C#N)CC(=O)[O-])C1 ZINC000821305012 597605080 /nfs/dbraw/zinc/60/50/80/597605080.db2.gz NTWJGVNFNUHQCL-QMTHXVAHSA-N 0 2 290.323 0.741 20 30 CCEDLN N#CCCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000050510825 599759099 /nfs/dbraw/zinc/75/90/99/599759099.db2.gz ZEDNAUNBYDDCQY-GFCCVEGCSA-N 0 2 261.281 0.432 20 30 CCEDLN C#C[C@@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(C)(C)C ZINC000813778245 613092686 /nfs/dbraw/zinc/09/26/86/613092686.db2.gz UHFCJQMGAKEBBO-HTQZYQBOSA-N 0 2 267.354 0.707 20 30 CCEDLN C=CCS(=O)(=O)[N-]C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000845498654 613886075 /nfs/dbraw/zinc/88/60/75/613886075.db2.gz IJKRIOVSZSGRFO-VIFPVBQESA-N 0 2 257.315 0.466 20 30 CCEDLN C[C@@H](C#N)C(=O)N1CCC[C@@H]1CNC(=O)c1[nH]ncc1F ZINC000944250918 617289873 /nfs/dbraw/zinc/28/98/73/617289873.db2.gz FSGGPLDWVOUINO-DTWKUNHWSA-N 0 2 293.302 0.429 20 30 CCEDLN C[C@@H](C#N)NS(=O)(=O)N=[S@@](C)(=O)c1ccccc1 ZINC000906062194 617296602 /nfs/dbraw/zinc/29/66/02/617296602.db2.gz WZBSVANJUCMKRE-XYZCENFISA-N 0 2 287.366 0.890 20 30 CCEDLN C#CCCN(CCOC)C(=O)C[C@H]1SC(=N)NC1=O ZINC000856387823 612987201 /nfs/dbraw/zinc/98/72/01/612987201.db2.gz XWCGWGJHCIGRQW-SECBINFHSA-N 0 2 283.353 0.041 20 30 CCEDLN C#CCONC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 ZINC000812784283 612992685 /nfs/dbraw/zinc/99/26/85/612992685.db2.gz GODCRYKGFPFUAZ-SNVBAGLBSA-N 0 2 262.240 0.933 20 30 CCEDLN C#CC[C@@H](CO)NS(=O)(=O)N=[S@](C)(=O)C(C)(C)C ZINC000882340733 613030652 /nfs/dbraw/zinc/03/06/52/613030652.db2.gz PTYVLVGDOVYYQD-HUTHGQBESA-N 0 2 296.414 0.101 20 30 CCEDLN C#CC[C@@H](NC(=O)Cc1cn2cccc(C)c2[nH+]1)C(=O)[O-] ZINC000910051154 613040331 /nfs/dbraw/zinc/04/03/31/613040331.db2.gz FURCAJRNRUGUQA-GFCCVEGCSA-N 0 2 285.303 0.778 20 30 CCEDLN C#CC[C@H]1CCCN(C(=O)C[C@@H]2SC(=N)NC2=O)C1 ZINC000843999711 613072162 /nfs/dbraw/zinc/07/21/62/613072162.db2.gz GWPJJVQDTDLYFI-UWVGGRQHSA-N 0 2 279.365 0.805 20 30 CCEDLN C#C[C@](C)(CC)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000854696625 613163799 /nfs/dbraw/zinc/16/37/99/613163799.db2.gz IVUGIRJWBFCMLX-RDDDGLTNSA-N 0 2 253.327 0.461 20 30 CCEDLN C=CCC[C@H](NC(=O)/C=C(\C)C[NH+]1CCOCC1)C(=O)[O-] ZINC000909713791 613589480 /nfs/dbraw/zinc/58/94/80/613589480.db2.gz SAJWWDZZIAZWEF-XSNHNAGMSA-N 0 2 296.367 0.801 20 30 CCEDLN C=CCOC[C@@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000811486150 613881723 /nfs/dbraw/zinc/88/17/23/613881723.db2.gz JXFLHLRJHNVFNJ-RQJHMYQMSA-N 0 2 287.209 0.747 20 30 CCEDLN C=CCOC[C@@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)OC ZINC000811486150 613881724 /nfs/dbraw/zinc/88/17/24/613881724.db2.gz JXFLHLRJHNVFNJ-RQJHMYQMSA-N 0 2 287.209 0.747 20 30 CCEDLN C=CCOC[C@H](NC(=O)C(F)C(F)(F)F)C(=O)OC ZINC000811486143 613882560 /nfs/dbraw/zinc/88/25/60/613882560.db2.gz JXFLHLRJHNVFNJ-BQBZGAKWSA-N 0 2 287.209 0.747 20 30 CCEDLN C=CCOC[C@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)OC ZINC000811486143 613882561 /nfs/dbraw/zinc/88/25/61/613882561.db2.gz JXFLHLRJHNVFNJ-BQBZGAKWSA-N 0 2 287.209 0.747 20 30 CCEDLN CC(C)(C)[C@@H](C#N)NC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000823760184 614021002 /nfs/dbraw/zinc/02/10/02/614021002.db2.gz PXDNQRZJSRTYBD-LLVKDONJSA-N 0 2 296.371 0.773 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](N(C)C(=O)[O-])C1 ZINC000824055623 614285792 /nfs/dbraw/zinc/28/57/92/614285792.db2.gz HFEMIDUAGKJZHB-FZMZJTMJSA-N 0 2 296.371 0.725 20 30 CCEDLN CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](N(C)C(=O)[O-])C1 ZINC000824055623 614285794 /nfs/dbraw/zinc/28/57/94/614285794.db2.gz HFEMIDUAGKJZHB-FZMZJTMJSA-N 0 2 296.371 0.725 20 30 CCEDLN CCS(=O)(CC)=NS(=O)(=O)NC1(C#N)CC1 ZINC000903102248 615357182 /nfs/dbraw/zinc/35/71/82/615357182.db2.gz MNCCJKXAYFQPDU-UHFFFAOYSA-N 0 2 265.360 0.385 20 30 CCEDLN CN1C(=O)CC[C@@H](/N=C\c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000818995115 616126429 /nfs/dbraw/zinc/12/64/29/616126429.db2.gz PWJKKPDEYWNSMT-QOUOVQQFSA-N 0 2 291.263 0.867 20 30 CCEDLN COCCNC(=O)C(C#N)=C([O-])c1[nH+]cc2n1CCCC2 ZINC000870135951 616496651 /nfs/dbraw/zinc/49/66/51/616496651.db2.gz FTMDPUDEQMEABS-LLVKDONJSA-N 0 2 290.323 0.304 20 30 CCEDLN C#CC[N@H+]1CCCC[C@H]1CNC(=O)[C@@H]1CCC[NH+]1C ZINC001024365532 623300342 /nfs/dbraw/zinc/30/03/42/623300342.db2.gz CEDZGAUZRUAFBO-KBPBESRZSA-N 0 2 263.385 0.685 20 30 CCEDLN C[C@H](C#N)C(=O)N1CC[C@@H](CNC(=O)c2[nH]ncc2F)C1 ZINC000983211993 631674765 /nfs/dbraw/zinc/67/47/65/631674765.db2.gz MDTVREPWPKCYFM-BDAKNGLRSA-N 0 2 293.302 0.287 20 30 CCEDLN C[C@@H]1C(=O)N(NC(=O)c2ccsc2C#N)C(=O)N1C ZINC000912817503 636684213 /nfs/dbraw/zinc/68/42/13/636684213.db2.gz WXQDYJMDQKCVLI-ZCFIWIBFSA-N 0 2 278.293 0.547 20 30 CCEDLN Cc1ccc(F)cc1NN=C1C(=O)NC(=O)NC1=O ZINC000916626250 637910581 /nfs/dbraw/zinc/91/05/81/637910581.db2.gz HDZGOTOMAZXBQY-UHFFFAOYSA-N 0 2 264.216 0.268 20 30 CCEDLN N#Cc1cc(F)cc(C2(C(=O)NOCC(N)=O)CC2)c1 ZINC000803004727 640714058 /nfs/dbraw/zinc/71/40/58/640714058.db2.gz IYLDNHIDQRMMAZ-UHFFFAOYSA-N 0 2 277.255 0.262 20 30 CCEDLN C#CCCCOC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000103801404 641266260 /nfs/dbraw/zinc/26/62/60/641266260.db2.gz WOJRNTREHWTOFX-UHFFFAOYSA-N 0 2 273.292 0.830 20 30 CCEDLN O=C(C#CC1CC1)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000843873903 643121195 /nfs/dbraw/zinc/12/11/95/643121195.db2.gz WDKILJYPAABHEK-UHFFFAOYSA-N 0 2 260.297 0.630 20 30 CCEDLN O=C(C#CC1CC1)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000843879319 643122485 /nfs/dbraw/zinc/12/24/85/643122485.db2.gz XJKBIDTZTBNYCL-JTQLQIEISA-N 0 2 260.297 0.630 20 30 CCEDLN N#Cc1ccc(C[NH+]2CCN(C(N)=O)CC2)c(O)c1 ZINC001233386293 806053960 /nfs/dbraw/zinc/05/39/60/806053960.db2.gz NWUPQZAZRKLMBJ-UHFFFAOYSA-N 0 2 260.297 0.460 20 30 CCEDLN C#CCC[N@H+](C)CCNC(=O)c1n[nH]c(C)c1[O-] ZINC001267193032 791653238 /nfs/dbraw/zinc/65/32/38/791653238.db2.gz WXINYGPXRWSTKL-UHFFFAOYSA-N 0 2 250.302 0.109 20 30 CCEDLN C#CCC[N@@H+](C)CCNC(=O)c1n[nH]c(C)c1[O-] ZINC001267193032 791653243 /nfs/dbraw/zinc/65/32/43/791653243.db2.gz WXINYGPXRWSTKL-UHFFFAOYSA-N 0 2 250.302 0.109 20 30 CCEDLN C=C(C)CO[C@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001206742696 799884733 /nfs/dbraw/zinc/88/47/33/799884733.db2.gz HCJVUSBKGAFGCX-LLVKDONJSA-N 0 2 279.358 0.168 20 30 CCEDLN N#Cc1ccc(C(=O)N2CC[C@H](c3nn[nH]n3)C2)[nH]1 ZINC001153002289 800580356 /nfs/dbraw/zinc/58/03/56/800580356.db2.gz SMJLMQBVCNHRQX-ZETCQYMHSA-N 0 2 257.257 0.029 20 30 CCEDLN C=C[C@@H](CO)NC(=O)c1c[nH]c2cccnc2c1=O ZINC001153862108 800681389 /nfs/dbraw/zinc/68/13/89/800681389.db2.gz QAZDKPZTABGHTP-QMMMGPOBSA-N 0 2 259.265 0.200 20 30 CCEDLN Cc1cc(=O)[nH]c(O[C@H]2CCS(=O)(=O)C2)c1C#N ZINC001226220978 805205784 /nfs/dbraw/zinc/20/57/84/805205784.db2.gz DQSYPJZTTYHZSQ-QMMMGPOBSA-N 0 2 268.294 0.533 20 30 CCEDLN CC(=O)N1CC[C@@H](Oc2[nH]c(=O)cc(C)c2C#N)C1 ZINC001226221239 805206974 /nfs/dbraw/zinc/20/69/74/805206974.db2.gz KBKYVGABMWGCJX-SNVBAGLBSA-N 0 2 261.281 0.967 20 30 CCEDLN N#CCN1CC[C@@H](Oc2nc3nc[nH]c3c(=S)[nH]2)C1 ZINC001226784214 805281451 /nfs/dbraw/zinc/28/14/51/805281451.db2.gz FJUJYLZDTQRYHP-SSDOTTSWSA-N 0 2 276.325 0.618 20 30 CCEDLN C#C[C@@H](Oc1nc(-c2ccncc2)n[nH]1)C(=O)OCC ZINC001228699945 805470938 /nfs/dbraw/zinc/47/09/38/805470938.db2.gz LDDAULYEQAKNRP-SNVBAGLBSA-N 0 2 272.264 0.810 20 30 CCEDLN Cn1cc(-c2ccc(=NC(=O)NCCC#N)[nH]n2)cn1 ZINC000433680188 815144821 /nfs/dbraw/zinc/14/48/21/815144821.db2.gz YKJGSMPLOKNLLB-UHFFFAOYSA-N 0 2 271.284 0.334 20 30 CCEDLN CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(CC)cc1 ZINC001255114766 808317602 /nfs/dbraw/zinc/31/76/02/808317602.db2.gz JFXRVRYFPPQUMD-GFCCVEGCSA-N 0 2 296.348 0.983 20 30 CCEDLN Cc1c[nH+]cn1CC(=O)NC1(C#N)CC[NH+](C)CC1 ZINC001261795125 809090954 /nfs/dbraw/zinc/09/09/54/809090954.db2.gz LNGYWQLXBQFAIO-UHFFFAOYSA-N 0 2 261.329 0.296 20 30 CCEDLN N#Cc1cc(NC(=[NH2+])SCCS(=O)(=O)[O-])ccn1 ZINC001168090660 814627408 /nfs/dbraw/zinc/62/74/08/814627408.db2.gz NVHJJEMXKKNMKX-UHFFFAOYSA-N 0 2 286.338 0.343 20 30 CCEDLN C#CCC[NH+]1CC(NC(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC001031251812 816893949 /nfs/dbraw/zinc/89/39/49/816893949.db2.gz ZXLGCCMOQIYYMR-UHFFFAOYSA-N 0 2 286.291 0.366 20 30 CCEDLN C=CCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2Cc1n[nH]c(=O)[n-]1 ZINC001109054853 836608174 /nfs/dbraw/zinc/60/81/74/836608174.db2.gz BUUPNZFPOUEIOF-VWYCJHECSA-N 0 2 291.355 0.698 20 30 CCEDLN C=CCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2Cc1n[nH]c(=O)[n-]1 ZINC001109054853 836608181 /nfs/dbraw/zinc/60/81/81/836608181.db2.gz BUUPNZFPOUEIOF-VWYCJHECSA-N 0 2 291.355 0.698 20 30 CCEDLN CCOCCS(=O)(=O)Nc1ncc(C#N)nc1C ZINC001187246812 844679184 /nfs/dbraw/zinc/67/91/84/844679184.db2.gz WTOOCFVIFBKTCM-UHFFFAOYSA-N 0 2 270.314 0.435 20 30 CCEDLN N#Cc1cncc(NCCNC(=O)[C@H](F)C(F)(F)F)n1 ZINC001094182537 841551672 /nfs/dbraw/zinc/55/16/72/841551672.db2.gz GSWRVWSOPDHOMT-QMMMGPOBSA-N 0 2 291.208 0.777 20 30 CCEDLN N#Cc1cncc(NCCNC(=O)C(F)C(F)(F)F)n1 ZINC001094182537 841551663 /nfs/dbraw/zinc/55/16/63/841551663.db2.gz GSWRVWSOPDHOMT-QMMMGPOBSA-N 0 2 291.208 0.777 20 30 CCEDLN O=C(C#Cc1ccc(F)cc1F)NCc1n[nH]c(=O)[nH]1 ZINC001178573256 842881698 /nfs/dbraw/zinc/88/16/98/842881698.db2.gz DAVHZWPOZPGRKS-UHFFFAOYSA-N 0 2 278.218 0.456 20 30 CCEDLN N#Cc1cc(CC(=O)NCc2n[nH]c(=O)[nH]2)ccc1F ZINC001181195487 843422430 /nfs/dbraw/zinc/42/24/30/843422430.db2.gz ILELSAFVMUEZQL-UHFFFAOYSA-N 0 2 275.243 0.380 20 30 CCEDLN N#Cc1cccc(C(=O)NCCCc2c[nH][nH]c2=O)c1O ZINC001193657848 846139477 /nfs/dbraw/zinc/13/94/77/846139477.db2.gz ITYKWCWXMWBSRH-JTQLQIEISA-N 0 2 286.291 0.506 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2oc(C)nc2C#N)[nH]n1 ZINC001194282456 846262750 /nfs/dbraw/zinc/26/27/50/846262750.db2.gz IIPLQDJJFABOQN-UHFFFAOYSA-N 0 2 275.224 0.617 20 30 CCEDLN COC(=O)c1cc(C(=O)Nc2oc(C)nc2C#N)n[nH]1 ZINC001194282456 846262758 /nfs/dbraw/zinc/26/27/58/846262758.db2.gz IIPLQDJJFABOQN-UHFFFAOYSA-N 0 2 275.224 0.617 20 30 CCEDLN CCOC(=O)CS(=O)(=O)Nc1cc(C#N)cnc1C ZINC001195942224 846645592 /nfs/dbraw/zinc/64/55/92/846645592.db2.gz LSHOESCWYGIIRH-UHFFFAOYSA-N 0 2 283.309 0.567 20 30 CCEDLN CC(C)C#CC(=O)NC[C@H](C)[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001275817786 848833833 /nfs/dbraw/zinc/83/38/33/848833833.db2.gz DTVIORYXBMZHFM-JTQLQIEISA-N 0 2 279.344 0.106 20 30 CCEDLN CC(C)C#CC(=O)NC[C@H](C)[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001275817786 848833841 /nfs/dbraw/zinc/83/38/41/848833841.db2.gz DTVIORYXBMZHFM-JTQLQIEISA-N 0 2 279.344 0.106 20 30 CCEDLN C=CC[C@H](NC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644475 856805940 /nfs/dbraw/zinc/80/59/40/856805940.db2.gz KQVNFIGHEVMVOR-JOYOIKCWSA-N 0 2 292.339 0.936 20 30 CCEDLN C=CC[C@H](NC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001119644475 856805950 /nfs/dbraw/zinc/80/59/50/856805950.db2.gz KQVNFIGHEVMVOR-JOYOIKCWSA-N 0 2 292.339 0.936 20 30 CCEDLN CCS(=O)(=O)Nc1nc2n(c1C#N)CCOC2 ZINC001120261165 857022140 /nfs/dbraw/zinc/02/21/40/857022140.db2.gz ZPOAWCRAGMGYTD-UHFFFAOYSA-N 0 2 256.287 0.047 20 30 CCEDLN C[C@H](C#N)C(=O)N(C)CCNC(=O)C(F)C(F)(F)F ZINC001408590092 891840512 /nfs/dbraw/zinc/84/05/12/891840512.db2.gz JDCITQQIKGQRAG-RQJHMYQMSA-N 0 2 283.225 0.621 20 30 CCEDLN C[C@H](C#N)C(=O)N(C)CCNC(=O)[C@H](F)C(F)(F)F ZINC001408590092 891840523 /nfs/dbraw/zinc/84/05/23/891840523.db2.gz JDCITQQIKGQRAG-RQJHMYQMSA-N 0 2 283.225 0.621 20 30 CCEDLN C[C@H](C#N)C(=O)NC[C@H](C)CNC(=O)c1[nH]ncc1F ZINC001409730359 895351156 /nfs/dbraw/zinc/35/11/56/895351156.db2.gz CXJBRUAJYMJLEY-JGVFFNPUSA-N 0 2 281.291 0.191 20 30 CCEDLN Cc1ccc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)nc1 ZINC001434448028 897302785 /nfs/dbraw/zinc/30/27/85/897302785.db2.gz GWBMNUYFWODNGY-UHFFFAOYSA-N 0 2 271.280 0.261 20 30 CCEDLN CC[C@@H](C)[C@](C)(O)CNc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001364532025 898161232 /nfs/dbraw/zinc/16/12/32/898161232.db2.gz JOBVMLNEPNMJTN-AMIZOPFISA-N 0 2 280.328 0.154 20 30 CCEDLN C[C@@H]1C[C@H](Nc2[nH]c(=O)n(C)c(=O)c2C#N)c2nccn21 ZINC001412886913 902331835 /nfs/dbraw/zinc/33/18/35/902331835.db2.gz YIMBNVJSAQDFGS-APPZFPTMSA-N 0 2 286.295 0.260 20 30 CCEDLN CN(C[C@@H]1CC1(C)C)c1[nH]c(=O)n(C)c(=O)c1C#N ZINC001338043637 921349253 /nfs/dbraw/zinc/34/92/53/921349253.db2.gz UARLWNQJQGSCMN-QMMMGPOBSA-N 0 2 262.313 0.428 20 30 CCEDLN C#CC[C@H](NC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625713 918326645 /nfs/dbraw/zinc/32/66/45/918326645.db2.gz YXRIIBOCLKFJAL-CABZTGNLSA-N 0 2 290.323 0.383 20 30 CCEDLN C#CC[C@H](NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1)C(=O)[O-] ZINC001332625713 918326659 /nfs/dbraw/zinc/32/66/59/918326659.db2.gz YXRIIBOCLKFJAL-CABZTGNLSA-N 0 2 290.323 0.383 20 30 CCEDLN CCC1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001336485374 920797325 /nfs/dbraw/zinc/79/73/25/920797325.db2.gz GXHJJXWHSUVEJP-UHFFFAOYSA-N 0 2 262.313 0.572 20 30 CCEDLN C[C@H]1SCC[C@@H]1Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001336664453 920914574 /nfs/dbraw/zinc/91/45/74/920914574.db2.gz HIUZBMVKJPXJGO-SVRRBLITSA-N 0 2 266.326 0.251 20 30 CCEDLN N#C[C@H](C(=O)c1cccn2c(=O)[nH]nc12)c1ccncn1 ZINC001344616840 923654521 /nfs/dbraw/zinc/65/45/21/923654521.db2.gz NPLGHGAUWWQTLE-VIFPVBQESA-N 0 2 280.247 0.715 20 30 CCEDLN CC[C@@H](C)[C@H](C)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001354090001 926011912 /nfs/dbraw/zinc/01/19/12/926011912.db2.gz NDVLNLIUDCRIKI-SFYZADRCSA-N 0 2 250.302 0.792 20 30 CCEDLN Cc1c([C@@H](C)Nc2[nH]c(=O)n(C)c(=O)c2C#N)cnn1C ZINC001413881627 926759308 /nfs/dbraw/zinc/75/93/08/926759308.db2.gz UOGABAWRZXOSGD-SSDOTTSWSA-N 0 2 288.311 0.160 20 30 CCEDLN C[C@H](CC#N)NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001361950984 927469903 /nfs/dbraw/zinc/46/99/03/927469903.db2.gz SBOUEYYLMAYFKU-MRVPVSSYSA-N 0 2 287.279 0.298 20 30 CCEDLN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1cc(C(N)=O)n(C)c1 ZINC001362260445 927792268 /nfs/dbraw/zinc/79/22/68/927792268.db2.gz LALARNHTOYYQCV-UHFFFAOYSA-N 0 2 299.290 0.657 20 30 CCEDLN CC(C)n1nnc(NS(=O)(=O)c2ccccc2C#N)n1 ZINC001424707138 928257783 /nfs/dbraw/zinc/25/77/83/928257783.db2.gz TVYQZRDVDOLCSJ-UHFFFAOYSA-N 0 2 292.324 0.926 20 30 CCEDLN Cc1[nH]c(CNC(=O)[C@@](C)(C#N)CC(=O)[O-])[nH+]c1C ZINC001574421741 961348716 /nfs/dbraw/zinc/34/87/16/961348716.db2.gz NXNAQCFOAPJREN-GFCCVEGCSA-N 0 2 264.285 0.647 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](CC(=O)[O-])C1CCC1 ZINC001588813184 961537167 /nfs/dbraw/zinc/53/71/67/961537167.db2.gz VGXPQRXWUQMXQM-CQSZACIVSA-N 0 2 281.356 0.980 20 30 CCEDLN CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](CC(=O)[O-])C1CCC1 ZINC001588813184 961537185 /nfs/dbraw/zinc/53/71/85/961537185.db2.gz VGXPQRXWUQMXQM-CQSZACIVSA-N 0 2 281.356 0.980 20 30 CCEDLN CC[C@H](C)[C@H](NC(=O)C[NH+]1CCC(C#N)CC1)C(=O)[O-] ZINC001594892230 982294200 /nfs/dbraw/zinc/29/42/00/982294200.db2.gz PGLWVSDGDPFXNH-GWCFXTLKSA-N 0 2 281.356 0.837 20 30 CCEDLN C#C[C@H]([NH2+]Cc1cnc(C(=O)[O-])cn1)[C@H]1CCCO1 ZINC001588377084 983355374 /nfs/dbraw/zinc/35/53/74/983355374.db2.gz IXEZTAHJISCWPM-CMPLNLGQSA-N 0 2 261.281 0.445 20 30 CCEDLN C#CC[N@@H+](CC(=O)N1CCC(C(=O)[O-])CC1)C1CSC1 ZINC001588466024 983497916 /nfs/dbraw/zinc/49/79/16/983497916.db2.gz RLLNLWIWLIULPF-UHFFFAOYSA-N 0 2 296.392 0.360 20 30 CCEDLN C#CC[N@H+](CC(=O)N1CCC(C(=O)[O-])CC1)C1CSC1 ZINC001588466024 983497918 /nfs/dbraw/zinc/49/79/18/983497918.db2.gz RLLNLWIWLIULPF-UHFFFAOYSA-N 0 2 296.392 0.360 20 30 CCEDLN C#CCNC(=O)[C@H](C)[N@H+](C)Cc1ccc(C(=O)[O-])cn1 ZINC001588479631 983520936 /nfs/dbraw/zinc/52/09/36/983520936.db2.gz WZYSDROHVAHIPO-JTQLQIEISA-N 0 2 275.308 0.350 20 30 CCEDLN C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccc(C(=O)[O-])cn1 ZINC001588479631 983520938 /nfs/dbraw/zinc/52/09/38/983520938.db2.gz WZYSDROHVAHIPO-JTQLQIEISA-N 0 2 275.308 0.350 20 30 CCEDLN C#CCNC(=O)C[NH2+][C@@H](C(=O)[O-])c1ccc(C)c(C)c1 ZINC001588483594 983521391 /nfs/dbraw/zinc/52/13/91/983521391.db2.gz CFHPPIGDYVMCSP-CQSZACIVSA-N 0 2 274.320 0.768 20 30 CCEDLN C=C(C)C[N@H+](CC(=O)NCC(=O)[O-])Cc1ccc(CO)o1 ZINC001588561511 983641813 /nfs/dbraw/zinc/64/18/13/983641813.db2.gz HLGYJSCTELZKLN-UHFFFAOYSA-N 0 2 296.323 0.351 20 30 CCEDLN C=C(C)C[N@@H+](CC(=O)NCC(=O)[O-])Cc1ccc(CO)o1 ZINC001588561511 983641815 /nfs/dbraw/zinc/64/18/15/983641815.db2.gz HLGYJSCTELZKLN-UHFFFAOYSA-N 0 2 296.323 0.351 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC(=O)N(C)C)C1 ZINC001588664135 983798985 /nfs/dbraw/zinc/79/89/85/983798985.db2.gz SYFIGWIAESPUMN-VHSXEESVSA-N 0 2 256.302 0.788 20 30 CCEDLN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H](OC(=O)N(C)C)C1 ZINC001588664135 983798986 /nfs/dbraw/zinc/79/89/86/983798986.db2.gz SYFIGWIAESPUMN-VHSXEESVSA-N 0 2 256.302 0.788 20 30 CCEDLN C=CC[C@H](Nc1cnn(CC[NH+]2CCOCC2)c1)C(=O)[O-] ZINC001588751617 984077660 /nfs/dbraw/zinc/07/76/60/984077660.db2.gz PBJIDGOJDRFNQC-ZDUSSCGKSA-N 0 2 294.355 0.657 20 30 CCEDLN C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC001588849706 984374857 /nfs/dbraw/zinc/37/48/57/984374857.db2.gz GUJVYMWRMFYLSY-AXFHLTTASA-N 0 2 298.339 0.002 20 30 CCEDLN CS(=O)(=O)CCC[NH+]1CCC(C#N)(C(=O)[O-])CC1 ZINC001599750819 991989289 /nfs/dbraw/zinc/98/92/89/991989289.db2.gz MKDMIXYUVLCBOF-UHFFFAOYSA-N 0 2 274.342 0.111 20 30 CCEDLN