smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(C#N)c(N2CC[C@H]([NH+]3CCOCC3)C[C@@]2(C)C(=O)OC)nc1Cl ZINC001164698797 719858666 /nfs/dbraw/zinc/85/86/66/719858666.db2.gz DSRUHYZGCGSBNK-UWJYYQICSA-N 1 2 420.941 2.792 20 30 HFEDLO C[C@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)C#Cc1ccc(C(F)(F)F)cc1 ZINC000790656489 1078095075 /nfs/dbraw/zinc/09/50/75/1078095075.db2.gz VYHSXWPAFQVQPV-QGZVFWFLSA-N 1 2 416.447 2.779 20 30 HFEDLO CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793505551 1078205481 /nfs/dbraw/zinc/20/54/81/1078205481.db2.gz RIPNZIIWOSCHMZ-INIZCTEOSA-N 1 2 424.467 2.679 20 30 HFEDLO CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793505551 1078205484 /nfs/dbraw/zinc/20/54/84/1078205484.db2.gz RIPNZIIWOSCHMZ-INIZCTEOSA-N 1 2 424.467 2.679 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000804988879 1078792369 /nfs/dbraw/zinc/79/23/69/1078792369.db2.gz JRMHKDPMCUIFBR-HSZRJFAPSA-N 1 2 421.541 2.831 20 30 HFEDLO N#Cc1ccccc1N1CCC[N@@H+](CN2C(=O)C[C@H](Cc3ccccc3)C2=O)CC1 ZINC000788770169 1077283176 /nfs/dbraw/zinc/28/31/76/1077283176.db2.gz FODYNIBNSXTLBR-NRFANRHFSA-N 1 2 402.498 2.646 20 30 HFEDLO N#Cc1ccccc1N1CCC[N@H+](CN2C(=O)C[C@H](Cc3ccccc3)C2=O)CC1 ZINC000788770169 1077283179 /nfs/dbraw/zinc/28/31/79/1077283179.db2.gz FODYNIBNSXTLBR-NRFANRHFSA-N 1 2 402.498 2.646 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@H]2CC[N@H+](C)[C@@H]2c2ccc(F)c(F)c2)n1 ZINC000789148444 1077434875 /nfs/dbraw/zinc/43/48/75/1077434875.db2.gz YADYMNGYWVAWBX-VQTJNVASSA-N 1 2 401.461 2.771 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@H]2CC[N@@H+](C)[C@@H]2c2ccc(F)c(F)c2)n1 ZINC000789148444 1077434876 /nfs/dbraw/zinc/43/48/76/1077434876.db2.gz YADYMNGYWVAWBX-VQTJNVASSA-N 1 2 401.461 2.771 20 30 HFEDLO Cc1cc[n+](C(C(=O)C2C=CC(=NS(C)(=O)=O)C=C2)C(=S)NC2(C)CC2)cc1 ZINC000789412932 1077565361 /nfs/dbraw/zinc/56/53/61/1077565361.db2.gz XJQZNYALKSVPIJ-UHFFFAOYSA-O 1 2 418.564 2.819 20 30 HFEDLO C[N@H+]([C@@H]1CCN(Cc2ccccc2)C1=O)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526008 1077621297 /nfs/dbraw/zinc/62/12/97/1077621297.db2.gz PKWZMRRUYQUFMT-FGZHOGPDSA-N 1 2 402.498 2.787 20 30 HFEDLO C[N@@H+]([C@@H]1CCN(Cc2ccccc2)C1=O)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526008 1077621298 /nfs/dbraw/zinc/62/12/98/1077621298.db2.gz PKWZMRRUYQUFMT-FGZHOGPDSA-N 1 2 402.498 2.787 20 30 HFEDLO COc1cc2c(cc1OC)C[N@H+](CC(=O)[C@@H](C#N)c1cnc3ccccc3n1)CC2 ZINC000792107397 1077699714 /nfs/dbraw/zinc/69/97/14/1077699714.db2.gz CLPVICQTYVCVQU-KRWDZBQOSA-N 1 2 402.454 2.882 20 30 HFEDLO COc1cc2c(cc1OC)C[N@@H+](CC(=O)[C@@H](C#N)c1cnc3ccccc3n1)CC2 ZINC000792107397 1077699718 /nfs/dbraw/zinc/69/97/18/1077699718.db2.gz CLPVICQTYVCVQU-KRWDZBQOSA-N 1 2 402.454 2.882 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281789 1077984183 /nfs/dbraw/zinc/98/41/83/1077984183.db2.gz BGGQYJGWBIGXSL-LSDHHAIUSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281789 1077984186 /nfs/dbraw/zinc/98/41/86/1077984186.db2.gz BGGQYJGWBIGXSL-LSDHHAIUSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281789 1077984188 /nfs/dbraw/zinc/98/41/88/1077984188.db2.gz BGGQYJGWBIGXSL-LSDHHAIUSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281789 1077984191 /nfs/dbraw/zinc/98/41/91/1077984191.db2.gz BGGQYJGWBIGXSL-LSDHHAIUSA-N 1 2 408.593 2.936 20 30 HFEDLO Cn1cc[nH+]c1NN=Cc1ccc(Br)cc1SCCS(C)(=O)=O ZINC000790299537 1077998859 /nfs/dbraw/zinc/99/88/59/1077998859.db2.gz FAQORTGLCYYRGZ-UHFFFAOYSA-N 1 2 417.354 2.765 20 30 HFEDLO C#CCC(CC#C)C(=O)NCc1cc[nH+]c(N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000806502746 1079753818 /nfs/dbraw/zinc/75/38/18/1079753818.db2.gz OAPDHHAXHGBSBD-UHFFFAOYSA-N 1 2 404.489 2.826 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)C(=O)Nc1cccc([C@@H](C)[NH+]2CCOCC2)c1 ZINC000807335917 1080535525 /nfs/dbraw/zinc/53/55/25/1080535525.db2.gz QROFDHFFRKZDEV-DENIHFKCSA-N 1 2 419.525 2.769 20 30 HFEDLO N#Cc1c[nH]c2nc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)ncc12 ZINC001164673346 719516792 /nfs/dbraw/zinc/51/67/92/719516792.db2.gz PGLHBFCLPUOHDK-UHFFFAOYSA-N 1 2 406.465 2.840 20 30 HFEDLO N#Cc1c[nH]c2nc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)ncc12 ZINC001164673346 719516803 /nfs/dbraw/zinc/51/68/03/719516803.db2.gz PGLHBFCLPUOHDK-UHFFFAOYSA-N 1 2 406.465 2.840 20 30 HFEDLO CSc1nc(Cl)c(C#N)c(N2CCC3(CC2)c2[nH+]cc(C)n2CCN3C)n1 ZINC001164919270 721812237 /nfs/dbraw/zinc/81/22/37/721812237.db2.gz XNLHNOSHLLLZBN-UHFFFAOYSA-N 1 2 403.943 2.670 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(c3c(C#N)nnc4ccccc43)C2)CC1 ZINC000804835382 1078677683 /nfs/dbraw/zinc/67/76/83/1078677683.db2.gz SYERCLLSMTWTSX-MRXNPFEDSA-N 1 2 408.506 2.633 20 30 HFEDLO COc1c(C)c[nH+]c(CNS(=O)(=O)c2ccc(C#N)c(Br)c2)c1C ZINC000788612039 1077212082 /nfs/dbraw/zinc/21/20/82/1077212082.db2.gz RTSDRWTZMVSQEE-UHFFFAOYSA-N 1 2 410.293 2.820 20 30 HFEDLO Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c(Cl)n1 ZINC000788592426 1077216102 /nfs/dbraw/zinc/21/61/02/1077216102.db2.gz OXVDBPBLUOJTEP-UHFFFAOYSA-N 1 2 404.923 2.812 20 30 HFEDLO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)c(Cl)n1 ZINC000788592426 1077216106 /nfs/dbraw/zinc/21/61/06/1077216106.db2.gz OXVDBPBLUOJTEP-UHFFFAOYSA-N 1 2 404.923 2.812 20 30 HFEDLO CCOc1cc(C#N)cc(Br)c1OCC(=O)OCc1cc[nH+]c(N)c1 ZINC000791717447 1077537287 /nfs/dbraw/zinc/53/72/87/1077537287.db2.gz IZKCFWDZUPVGEP-UHFFFAOYSA-N 1 2 406.236 2.819 20 30 HFEDLO CC(C[NH+]1Cc2ccccc2C1)N=Nc1ncnc2c1c(Br)nn2C ZINC000792635858 1077949365 /nfs/dbraw/zinc/94/93/65/1077949365.db2.gz OCPDBEDKNOLUDF-UHFFFAOYSA-N 1 2 400.284 2.929 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278548 1077983316 /nfs/dbraw/zinc/98/33/16/1077983316.db2.gz BBANLBWFEYGKFI-IAGOWNOFSA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278548 1077983320 /nfs/dbraw/zinc/98/33/20/1077983320.db2.gz BBANLBWFEYGKFI-IAGOWNOFSA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278548 1077983322 /nfs/dbraw/zinc/98/33/22/1077983322.db2.gz BBANLBWFEYGKFI-IAGOWNOFSA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278548 1077983324 /nfs/dbraw/zinc/98/33/24/1077983324.db2.gz BBANLBWFEYGKFI-IAGOWNOFSA-N 1 2 402.564 2.875 20 30 HFEDLO N#Cc1ccccc1/C=C\C(=O)OCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000806317298 1079569647 /nfs/dbraw/zinc/56/96/47/1079569647.db2.gz DVSHSFMUDPRKRN-YFHOEESVSA-N 1 2 405.454 2.586 20 30 HFEDLO C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)N[C@H](Cn2cc[nH+]c2)C(C)(C)C)cc1 ZINC000806456417 1079725149 /nfs/dbraw/zinc/72/51/49/1079725149.db2.gz NCZZZVVQKBUGNZ-RHSMWYFYSA-N 1 2 403.508 2.805 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCN(C(=S)Nc3ccccc3C#N)CC2)C1 ZINC000806608176 1079849986 /nfs/dbraw/zinc/84/99/86/1079849986.db2.gz AYDZVAMUAZUSJA-KRWDZBQOSA-N 1 2 415.563 2.882 20 30 HFEDLO C#CCN(Cc1ccccc1)C(=O)C(=O)Nc1cccc([C@H](C)[NH+]2CCOCC2)c1 ZINC000807404903 1080599468 /nfs/dbraw/zinc/59/94/68/1080599468.db2.gz HKTJNXDZROZOKA-IBGZPJMESA-N 1 2 405.498 2.680 20 30 HFEDLO N#Cc1ccc([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)n1 ZINC001164671437 719506452 /nfs/dbraw/zinc/50/64/52/719506452.db2.gz FLKOUDHZYJLZJW-UHFFFAOYSA-N 1 2 411.437 2.872 20 30 HFEDLO N#Cc1ccc([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)n1 ZINC001164671437 719506460 /nfs/dbraw/zinc/50/64/60/719506460.db2.gz FLKOUDHZYJLZJW-UHFFFAOYSA-N 1 2 411.437 2.872 20 30 HFEDLO N#CC1(c2ccc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc2)CCC1 ZINC001164914915 721782467 /nfs/dbraw/zinc/78/24/67/721782467.db2.gz HTTRYADXFUBIGE-XMMPIXPASA-N 1 2 419.529 2.530 20 30 HFEDLO N#CC1(c2ccc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc2)CCC1 ZINC001164914915 721782468 /nfs/dbraw/zinc/78/24/68/721782468.db2.gz HTTRYADXFUBIGE-XMMPIXPASA-N 1 2 419.529 2.530 20 30 HFEDLO N#Cc1c2c(cnc1N1CCC3(CC1)C(=O)NCC[N@@H+]3Cc1ccccc1)CCCC2 ZINC001164951123 721981500 /nfs/dbraw/zinc/98/15/00/721981500.db2.gz YAOUSBOSFRUODF-UHFFFAOYSA-N 1 2 415.541 2.803 20 30 HFEDLO N#Cc1c2c(cnc1N1CCC3(CC1)C(=O)NCC[N@H+]3Cc1ccccc1)CCCC2 ZINC001164951123 721981502 /nfs/dbraw/zinc/98/15/02/721981502.db2.gz YAOUSBOSFRUODF-UHFFFAOYSA-N 1 2 415.541 2.803 20 30 HFEDLO CC(C)(C)OC(=O)N1C[C@H]([NH2+]Cc2ccc(Cl)cc2-n2cncn2)[C@@H](C#N)C1 ZINC000793079618 1078063539 /nfs/dbraw/zinc/06/35/39/1078063539.db2.gz ZWVGGSIMBTXGKO-HOCLYGCPSA-N 1 2 402.886 2.769 20 30 HFEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CC=C(C)C)c1 ZINC000790711976 1078104091 /nfs/dbraw/zinc/10/40/91/1078104091.db2.gz YGKWYYRJDUEDRC-IBGZPJMESA-N 1 2 412.559 2.634 20 30 HFEDLO C#Cc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2CC=C(C)C)c1 ZINC000790711976 1078104095 /nfs/dbraw/zinc/10/40/95/1078104095.db2.gz YGKWYYRJDUEDRC-IBGZPJMESA-N 1 2 412.559 2.634 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(CC2(C3CC3)CC2)C1=O ZINC000790757855 1078111940 /nfs/dbraw/zinc/11/19/40/1078111940.db2.gz MRIMQKPQIHNSCD-INIZCTEOSA-N 1 2 420.604 2.938 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(CC2(C3CC3)CC2)C1=O ZINC000790757855 1078111945 /nfs/dbraw/zinc/11/19/45/1078111945.db2.gz MRIMQKPQIHNSCD-INIZCTEOSA-N 1 2 420.604 2.938 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(CCc2ccco2)C1=O ZINC000790738326 1078120292 /nfs/dbraw/zinc/12/02/92/1078120292.db2.gz QVVCHFRGCPFTHT-MRXNPFEDSA-N 1 2 420.560 2.583 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(CCc2ccco2)C1=O ZINC000790738326 1078120295 /nfs/dbraw/zinc/12/02/95/1078120295.db2.gz QVVCHFRGCPFTHT-MRXNPFEDSA-N 1 2 420.560 2.583 20 30 HFEDLO N#Cc1ccc(-c2cccc(CNC(=O)C(=O)NCCCCn3cc[nH+]c3)c2)s1 ZINC000793723243 1078266405 /nfs/dbraw/zinc/26/64/05/1078266405.db2.gz GZIVDMRWUYXLSC-UHFFFAOYSA-N 1 2 407.499 2.696 20 30 HFEDLO C=CC[C@]1(C(=O)N2C[C@@H]([NH+]3CCOCC3)C[C@H]2C)CCCN1C(=O)OC(C)(C)C ZINC000804437274 1078479976 /nfs/dbraw/zinc/47/99/76/1078479976.db2.gz BOBYDZRSPIWXAA-KGVIQGDOSA-N 1 2 407.555 2.654 20 30 HFEDLO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)cn3)cc2Br)CC1 ZINC000787381130 1076780450 /nfs/dbraw/zinc/78/04/50/1076780450.db2.gz FUSZUWSZBZKZAX-UHFFFAOYSA-N 1 2 400.280 2.720 20 30 HFEDLO COc1ccc(CNC(=O)N2CC[NH+](Cc3cc(C)ccc3OC)CC2)cc1C#N ZINC000746768362 1077314252 /nfs/dbraw/zinc/31/42/52/1077314252.db2.gz LMFDUESHEHPGSV-UHFFFAOYSA-N 1 2 408.502 2.911 20 30 HFEDLO C[C@@H](c1cccc(N2CCOC2=O)c1)[N@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000789367384 1077540787 /nfs/dbraw/zinc/54/07/87/1077540787.db2.gz YHNDXKBNRLHKHE-INIZCTEOSA-N 1 2 413.499 2.982 20 30 HFEDLO C[C@@H](c1cccc(N2CCOC2=O)c1)[N@@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000789367384 1077540791 /nfs/dbraw/zinc/54/07/91/1077540791.db2.gz YHNDXKBNRLHKHE-INIZCTEOSA-N 1 2 413.499 2.982 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)NCC(C)(C)C[NH+]3CCCC3)cc2[nH]c1=S ZINC000791897407 1077589572 /nfs/dbraw/zinc/58/95/72/1077589572.db2.gz OPXYQQBLNXUFAB-UHFFFAOYSA-N 1 2 400.548 2.723 20 30 HFEDLO N#Cc1cccc(Oc2ccc(NC(=O)C(=O)Nc3nc(Cl)cc(NN)[nH+]3)cc2)c1 ZINC000789599766 1077703931 /nfs/dbraw/zinc/70/39/31/1077703931.db2.gz KBIHCFDQWFPFEN-UHFFFAOYSA-N 1 2 423.820 2.657 20 30 HFEDLO N#Cc1ccc(Oc2ccc(NC(=O)C(=O)Nc3nc(Cl)cc(NN)[nH+]3)cc2)cc1 ZINC000789599758 1077703996 /nfs/dbraw/zinc/70/39/96/1077703996.db2.gz MGOCCUUKZAZQQM-UHFFFAOYSA-N 1 2 423.820 2.657 20 30 HFEDLO Cc1cccc(C)c1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000790001633 1077898213 /nfs/dbraw/zinc/89/82/13/1077898213.db2.gz OSUDORMFFHBCNB-ZACQAIPSSA-N 1 2 402.564 2.711 20 30 HFEDLO Cc1cccc(C)c1N=C1S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000790001633 1077898218 /nfs/dbraw/zinc/89/82/18/1077898218.db2.gz OSUDORMFFHBCNB-ZACQAIPSSA-N 1 2 402.564 2.711 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281785 1077984116 /nfs/dbraw/zinc/98/41/16/1077984116.db2.gz BGGQYJGWBIGXSL-CABCVRRESA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281785 1077984120 /nfs/dbraw/zinc/98/41/20/1077984120.db2.gz BGGQYJGWBIGXSL-CABCVRRESA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281785 1077984121 /nfs/dbraw/zinc/98/41/21/1077984121.db2.gz BGGQYJGWBIGXSL-CABCVRRESA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281785 1077984124 /nfs/dbraw/zinc/98/41/24/1077984124.db2.gz BGGQYJGWBIGXSL-CABCVRRESA-N 1 2 408.593 2.936 20 30 HFEDLO C=CCCN(OCc1ccccc1)C(=O)C(=O)NCCc1cn2cccc(C)c2[nH+]1 ZINC000806536323 1079808655 /nfs/dbraw/zinc/80/86/55/1079808655.db2.gz APYPZPQRCJAMKP-UHFFFAOYSA-N 1 2 406.486 2.838 20 30 HFEDLO C#CCSCCNC(=O)N(CCn1cc[nH+]c1)Cc1ccc(Br)o1 ZINC000806845392 1080030447 /nfs/dbraw/zinc/03/04/47/1080030447.db2.gz MCRJJRROOAHBPR-UHFFFAOYSA-N 1 2 411.325 2.817 20 30 HFEDLO COC(=O)[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Oc2ccc(C#N)cc2C)cc1 ZINC000807284340 1080445632 /nfs/dbraw/zinc/44/56/32/1080445632.db2.gz LFISOQJEVJFAMK-LJQANCHMSA-N 1 2 404.426 2.827 20 30 HFEDLO CC(C)c1ccc(C#N)c(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164913062 721771593 /nfs/dbraw/zinc/77/15/93/721771593.db2.gz UWANVMFZXXUUBF-HSZRJFAPSA-N 1 2 407.518 2.579 20 30 HFEDLO CC(C)c1ccc(C#N)c(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164913062 721771599 /nfs/dbraw/zinc/77/15/99/721771599.db2.gz UWANVMFZXXUUBF-HSZRJFAPSA-N 1 2 407.518 2.579 20 30 HFEDLO CC(C)c1ccc(C#N)c(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164913063 721772105 /nfs/dbraw/zinc/77/21/05/721772105.db2.gz UWANVMFZXXUUBF-QHCPKHFHSA-N 1 2 407.518 2.579 20 30 HFEDLO CC(C)c1ccc(C#N)c(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164913063 721772111 /nfs/dbraw/zinc/77/21/11/721772111.db2.gz UWANVMFZXXUUBF-QHCPKHFHSA-N 1 2 407.518 2.579 20 30 HFEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1CC=C(C)C ZINC000790700190 1078099516 /nfs/dbraw/zinc/09/95/16/1078099516.db2.gz GFZYHHODIMLNLA-GOSISDBHSA-N 1 2 418.563 2.661 20 30 HFEDLO COc1ccccc1N=C1S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N1CC=C(C)C ZINC000790700190 1078099521 /nfs/dbraw/zinc/09/95/21/1078099521.db2.gz GFZYHHODIMLNLA-GOSISDBHSA-N 1 2 418.563 2.661 20 30 HFEDLO Cc1cccc(NC(=O)[C@H]2CCC[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)n1 ZINC000793486167 1078190316 /nfs/dbraw/zinc/19/03/16/1078190316.db2.gz KVGDNCBDVCFJGP-SFHVURJKSA-N 1 2 405.502 2.610 20 30 HFEDLO Cc1cccc(NC(=O)[C@H]2CCC[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)n1 ZINC000793486167 1078190319 /nfs/dbraw/zinc/19/03/19/1078190319.db2.gz KVGDNCBDVCFJGP-SFHVURJKSA-N 1 2 405.502 2.610 20 30 HFEDLO CC[C@@]1(c2ccc(C)cc2)CC(=O)N(C[N@@H+]2CC[C@@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590316 1078216748 /nfs/dbraw/zinc/21/67/48/1078216748.db2.gz LGMMGEZEZUGJDR-YKSBVNFPSA-N 1 2 418.497 2.779 20 30 HFEDLO CC[C@@]1(c2ccc(C)cc2)CC(=O)N(C[N@H+]2CC[C@@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590316 1078216750 /nfs/dbraw/zinc/21/67/50/1078216750.db2.gz LGMMGEZEZUGJDR-YKSBVNFPSA-N 1 2 418.497 2.779 20 30 HFEDLO C[N@@H+]1CCN(C(=O)C[C@@H](CC#N)c2ccccc2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637834 1078237463 /nfs/dbraw/zinc/23/74/63/1078237463.db2.gz KPIOGKUFEUBXKL-RTBURBONSA-N 1 2 400.523 2.741 20 30 HFEDLO C[N@H+]1CCN(C(=O)C[C@@H](CC#N)c2ccccc2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637834 1078237464 /nfs/dbraw/zinc/23/74/64/1078237464.db2.gz KPIOGKUFEUBXKL-RTBURBONSA-N 1 2 400.523 2.741 20 30 HFEDLO CS(=O)(=O)CC[NH+]1CCC(Nc2c(Br)cc(Cl)cc2C#N)CC1 ZINC000804444221 1078509809 /nfs/dbraw/zinc/50/98/09/1078509809.db2.gz QUEBRLTTYMKJGJ-UHFFFAOYSA-N 1 2 420.760 2.895 20 30 HFEDLO C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CC[NH+](C(COC)COC)CC1 ZINC001129822657 1078517459 /nfs/dbraw/zinc/51/74/59/1078517459.db2.gz GXMMRDRQZNAESR-UHFFFAOYSA-N 1 2 416.440 2.689 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(c3ccc([N+](=O)[O-])cc3C#N)C2)CC1 ZINC000804834144 1078675349 /nfs/dbraw/zinc/67/53/49/1078675349.db2.gz YRCPLJAZKYVKJS-QGZVFWFLSA-N 1 2 401.467 2.598 20 30 HFEDLO CC[N@@H+]1CCO[C@H](C(=O)OCc2ccc(OCc3cccc(C#N)c3)c(OC)c2)C1 ZINC000805478892 1079093095 /nfs/dbraw/zinc/09/30/95/1079093095.db2.gz HLTQENKSPCOFRI-QFIPXVFZSA-N 1 2 410.470 2.910 20 30 HFEDLO CC[N@H+]1CCO[C@H](C(=O)OCc2ccc(OCc3cccc(C#N)c3)c(OC)c2)C1 ZINC000805478892 1079093098 /nfs/dbraw/zinc/09/30/98/1079093098.db2.gz HLTQENKSPCOFRI-QFIPXVFZSA-N 1 2 410.470 2.910 20 30 HFEDLO C=CC[C@@H](NC(=O)C(=O)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1)c1ccncc1 ZINC000805808835 1079284653 /nfs/dbraw/zinc/28/46/53/1079284653.db2.gz KBQLTEXBRMCNLS-OAQYLSRUSA-N 1 2 410.493 2.689 20 30 HFEDLO C=CC[C@@H](NC(=O)C(=O)N1CCC[N@H+](Cc2ccc(F)cc2)CC1)c1ccncc1 ZINC000805808835 1079284657 /nfs/dbraw/zinc/28/46/57/1079284657.db2.gz KBQLTEXBRMCNLS-OAQYLSRUSA-N 1 2 410.493 2.689 20 30 HFEDLO COC(=O)[C@H](OC(=O)C1CC[NH+](Cc2csc(C)n2)CC1)c1ccc(C#N)cc1 ZINC000805913431 1079329945 /nfs/dbraw/zinc/32/99/45/1079329945.db2.gz DFVXLCFBAFFLCB-LJQANCHMSA-N 1 2 413.499 2.993 20 30 HFEDLO C=CCCCN(C)C(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(Br)c1 ZINC000787886744 1076978592 /nfs/dbraw/zinc/97/85/92/1076978592.db2.gz QDACTTIUXNWXLT-UHFFFAOYSA-N 1 2 423.355 2.564 20 30 HFEDLO C#CCC1(C(=O)OCC(=O)NCc2ccccc2C[NH+]2CCOCC2)CCCCC1 ZINC000788218454 1077081761 /nfs/dbraw/zinc/08/17/61/1077081761.db2.gz RFWJZXHGVUDYCE-UHFFFAOYSA-N 1 2 412.530 2.652 20 30 HFEDLO N#Cc1ccc(-c2cccc(CNC(=O)C(=O)NCCCNc3cccc[nH+]3)c2)s1 ZINC000788640495 1077243848 /nfs/dbraw/zinc/24/38/48/1077243848.db2.gz AWYFMZFZZJWNAW-UHFFFAOYSA-N 1 2 419.510 2.916 20 30 HFEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCC=C)c1 ZINC000790285108 1077985631 /nfs/dbraw/zinc/98/56/31/1077985631.db2.gz NMDGSQIZZRUPAH-IBGZPJMESA-N 1 2 412.559 2.634 20 30 HFEDLO C#Cc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCC=C)c1 ZINC000790285108 1077985634 /nfs/dbraw/zinc/98/56/34/1077985634.db2.gz NMDGSQIZZRUPAH-IBGZPJMESA-N 1 2 412.559 2.634 20 30 HFEDLO C[C@@H](C#N)N(C(=O)C[N@H+](CCNC(=O)OC(C)(C)C)Cc1ccccc1)C1CC1 ZINC001130671274 1079821209 /nfs/dbraw/zinc/82/12/09/1079821209.db2.gz DKNVQYWHZGQKTE-KRWDZBQOSA-N 1 2 400.523 2.916 20 30 HFEDLO C[C@@H](C#N)N(C(=O)C[N@@H+](CCNC(=O)OC(C)(C)C)Cc1ccccc1)C1CC1 ZINC001130671274 1079821227 /nfs/dbraw/zinc/82/12/27/1079821227.db2.gz DKNVQYWHZGQKTE-KRWDZBQOSA-N 1 2 400.523 2.916 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)C2 ZINC001165010591 721719227 /nfs/dbraw/zinc/71/92/27/721719227.db2.gz JVRKINFUQMMQBD-UHFFFAOYSA-N 1 2 420.477 2.857 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)C2 ZINC001165010591 721719233 /nfs/dbraw/zinc/71/92/33/721719233.db2.gz JVRKINFUQMMQBD-UHFFFAOYSA-N 1 2 420.477 2.857 20 30 HFEDLO N#Cc1c(=O)n(C[NH+]2CCC3(C[C@H]3C(=O)N3CCCCC3)CC2)cc2c1CCCC2 ZINC000793512887 1078195561 /nfs/dbraw/zinc/19/55/61/1078195561.db2.gz WFBCVHRMXXOTTI-NRFANRHFSA-N 1 2 408.546 2.671 20 30 HFEDLO CC[C@H](C#N)Oc1cc(CNC(=O)[C@H]2COCC[N@@H+]2C2CCCC2)ccc1OC ZINC000793502477 1078204378 /nfs/dbraw/zinc/20/43/78/1078204378.db2.gz OVJMWQGDXPSTGF-RTBURBONSA-N 1 2 401.507 2.636 20 30 HFEDLO CC[C@H](C#N)Oc1cc(CNC(=O)[C@H]2COCC[N@H+]2C2CCCC2)ccc1OC ZINC000793502477 1078204380 /nfs/dbraw/zinc/20/43/80/1078204380.db2.gz OVJMWQGDXPSTGF-RTBURBONSA-N 1 2 401.507 2.636 20 30 HFEDLO CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793505555 1078205461 /nfs/dbraw/zinc/20/54/61/1078205461.db2.gz RIPNZIIWOSCHMZ-MRXNPFEDSA-N 1 2 424.467 2.679 20 30 HFEDLO CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793505555 1078205463 /nfs/dbraw/zinc/20/54/63/1078205463.db2.gz RIPNZIIWOSCHMZ-MRXNPFEDSA-N 1 2 424.467 2.679 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+](CN3C[C@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591795 1078217998 /nfs/dbraw/zinc/21/79/98/1078217998.db2.gz QCYKMRNMRJCJFD-HZPDHXFCSA-N 1 2 416.403 2.797 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@H+](CN3C[C@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591795 1078218001 /nfs/dbraw/zinc/21/80/01/1078218001.db2.gz QCYKMRNMRJCJFD-HZPDHXFCSA-N 1 2 416.403 2.797 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+](Cn3c(=O)oc4cc(Br)ccc43)C2)nc1 ZINC000793606957 1078223754 /nfs/dbraw/zinc/22/37/54/1078223754.db2.gz MNSPAGNENUYDBR-CQSZACIVSA-N 1 2 415.247 2.734 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@H+](Cn3c(=O)oc4cc(Br)ccc43)C2)nc1 ZINC000793606957 1078223757 /nfs/dbraw/zinc/22/37/57/1078223757.db2.gz MNSPAGNENUYDBR-CQSZACIVSA-N 1 2 415.247 2.734 20 30 HFEDLO Cc1[nH+]c2cc(F)c(F)cc2n1CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N ZINC000793616829 1078228945 /nfs/dbraw/zinc/22/89/45/1078228945.db2.gz DTCKGOSLFHCWTC-ZDUSSCGKSA-N 1 2 419.432 2.594 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@@H]([N@@H+]3CC[C@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707802 1078277358 /nfs/dbraw/zinc/27/73/58/1078277358.db2.gz WESSXLWNYAJTDI-FUHWJXTLSA-N 1 2 410.861 2.700 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@@H]([N@H+]3CC[C@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707802 1078277359 /nfs/dbraw/zinc/27/73/59/1078277359.db2.gz WESSXLWNYAJTDI-FUHWJXTLSA-N 1 2 410.861 2.700 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)N3CC([N@H+](C)Cc4ccccc4)C3)cc2[nH]c1=S ZINC000804533057 1078570221 /nfs/dbraw/zinc/57/02/21/1078570221.db2.gz UDIHBFNKUHWDDQ-UHFFFAOYSA-N 1 2 420.538 2.828 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)N3CC([N@@H+](C)Cc4ccccc4)C3)cc2[nH]c1=S ZINC000804533057 1078570228 /nfs/dbraw/zinc/57/02/28/1078570228.db2.gz UDIHBFNKUHWDDQ-UHFFFAOYSA-N 1 2 420.538 2.828 20 30 HFEDLO COc1c(C)c[nH+]c(CNS(=O)(=O)c2cccc(Br)c2C#N)c1C ZINC000804975449 1078811167 /nfs/dbraw/zinc/81/11/67/1078811167.db2.gz GZYGZLXKYZGQTR-UHFFFAOYSA-N 1 2 410.293 2.820 20 30 HFEDLO C#C[C@H](NC(=O)NCC1([NH+]2CCOCC2)CC(OCC)C1)c1ccc(Cl)cc1F ZINC000805367155 1079049394 /nfs/dbraw/zinc/04/93/94/1079049394.db2.gz YZZNAMPTTOJFKN-BSLVTKGXSA-N 1 2 423.916 2.723 20 30 HFEDLO CCOc1ccc(N(CCC#N)C(=O)C[N@@H+]2CCCC[C@H]2COC(=O)NC)cc1 ZINC000805825818 1079295071 /nfs/dbraw/zinc/29/50/71/1079295071.db2.gz GWYFVKAEBYHEDQ-SFHVURJKSA-N 1 2 402.495 2.542 20 30 HFEDLO CCOc1ccc(N(CCC#N)C(=O)C[N@H+]2CCCC[C@H]2COC(=O)NC)cc1 ZINC000805825818 1079295078 /nfs/dbraw/zinc/29/50/78/1079295078.db2.gz GWYFVKAEBYHEDQ-SFHVURJKSA-N 1 2 402.495 2.542 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(C(=O)Nc3ccc(CC#N)cc3)C2)CC1 ZINC000806172900 1079462876 /nfs/dbraw/zinc/46/28/76/1079462876.db2.gz VAVVOKDYRKBLSS-LJQANCHMSA-N 1 2 413.522 2.912 20 30 HFEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(O[C@@H](C)c3ccccc3)cc2)CC1 ZINC000788503367 1077184441 /nfs/dbraw/zinc/18/44/41/1077184441.db2.gz GPLFVDYIYIHKAS-FQEVSTJZSA-N 1 2 419.525 2.724 20 30 HFEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(O[C@@H](C)c3ccccc3)cc2)CC1 ZINC000788503367 1077184444 /nfs/dbraw/zinc/18/44/44/1077184444.db2.gz GPLFVDYIYIHKAS-FQEVSTJZSA-N 1 2 419.525 2.724 20 30 HFEDLO C=CCCN(OCc1ccccc1)C(=O)C(=O)NC1CCN(c2cccc[nH+]2)CC1 ZINC000788629593 1077236707 /nfs/dbraw/zinc/23/67/07/1077236707.db2.gz BRQPSUCCXKHPDK-UHFFFAOYSA-N 1 2 408.502 2.703 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3[N@H+](C)CCCC3(C)C)cc2[nH]c1=S ZINC000791063008 1077287243 /nfs/dbraw/zinc/28/72/43/1077287243.db2.gz UOIWBBNSIJGOJO-QGZVFWFLSA-N 1 2 400.548 2.721 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3[N@@H+](C)CCCC3(C)C)cc2[nH]c1=S ZINC000791063008 1077287249 /nfs/dbraw/zinc/28/72/49/1077287249.db2.gz UOIWBBNSIJGOJO-QGZVFWFLSA-N 1 2 400.548 2.721 20 30 HFEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(Br)cc(C(=O)N2CCCC2)c1 ZINC000791104881 1077300005 /nfs/dbraw/zinc/30/00/05/1077300005.db2.gz NWNSWNKRCRWRFB-KRWDZBQOSA-N 1 2 404.308 2.721 20 30 HFEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(Br)cc(C(=O)N2CCCC2)c1 ZINC000791104881 1077300013 /nfs/dbraw/zinc/30/00/13/1077300013.db2.gz NWNSWNKRCRWRFB-KRWDZBQOSA-N 1 2 404.308 2.721 20 30 HFEDLO Cc1cc(-n2cc[nH+]c2)ccc1COC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000791332391 1077376832 /nfs/dbraw/zinc/37/68/32/1077376832.db2.gz FHSAJJNBWLIMKE-UHFFFAOYSA-N 1 2 409.467 2.711 20 30 HFEDLO Cc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1F ZINC000790012619 1077912211 /nfs/dbraw/zinc/91/22/11/1077912211.db2.gz ZXMLFNNWHQGZEY-XYPHTWIQSA-N 1 2 406.527 2.542 20 30 HFEDLO Cc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1F ZINC000790012619 1077912214 /nfs/dbraw/zinc/91/22/14/1077912214.db2.gz ZXMLFNNWHQGZEY-XYPHTWIQSA-N 1 2 406.527 2.542 20 30 HFEDLO C#CCN(Cc1ccccc1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000806359443 1079647758 /nfs/dbraw/zinc/64/77/58/1079647758.db2.gz ZIWRTPKQTHSKOA-UHFFFAOYSA-N 1 2 404.514 2.935 20 30 HFEDLO N#Cc1ccc(-c2cccc(CNC(=O)C(=O)N3CCC[C@H](n4cc[nH+]c4)C3)c2)s1 ZINC000807250411 1080411013 /nfs/dbraw/zinc/41/10/13/1080411013.db2.gz ZPFGJZGBQTZYDY-SFHVURJKSA-N 1 2 419.510 2.963 20 30 HFEDLO CSc1nc(Cl)c(C=NO)c(N2CCC3(CC2)c2[nH+]cc(C)n2CCN3C)n1 ZINC001164917934 721813870 /nfs/dbraw/zinc/81/38/70/721813870.db2.gz QXSFJPYHTNVURR-UHFFFAOYSA-N 1 2 421.958 2.606 20 30 HFEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc(C#N)ccc2NC(=O)C(C)(C)C)CC1 ZINC001164919084 721817953 /nfs/dbraw/zinc/81/79/53/721817953.db2.gz ZVMCUBKYRJSAMK-UHFFFAOYSA-N 1 2 421.549 2.884 20 30 HFEDLO C#C[C@H](C)NC(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(I)cc1 ZINC000793060767 1078069213 /nfs/dbraw/zinc/06/92/13/1078069213.db2.gz DGGWSVMCLKRZBT-XJKSGUPXSA-N 1 2 411.287 2.577 20 30 HFEDLO C#C[C@H](C)NC(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(I)cc1 ZINC000793060767 1078069218 /nfs/dbraw/zinc/06/92/18/1078069218.db2.gz DGGWSVMCLKRZBT-XJKSGUPXSA-N 1 2 411.287 2.577 20 30 HFEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1CC=C(C)C ZINC000790700191 1078099460 /nfs/dbraw/zinc/09/94/60/1078099460.db2.gz GFZYHHODIMLNLA-SFHVURJKSA-N 1 2 418.563 2.661 20 30 HFEDLO COc1ccccc1N=C1S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1CC=C(C)C ZINC000790700191 1078099465 /nfs/dbraw/zinc/09/94/65/1078099465.db2.gz GFZYHHODIMLNLA-SFHVURJKSA-N 1 2 418.563 2.661 20 30 HFEDLO C=CC[C@@]1(C(=O)N2CCN(c3cc[nH+]c(C)n3)CC2)CCCN1C(=O)OC(C)(C)C ZINC000790890090 1078172973 /nfs/dbraw/zinc/17/29/73/1078172973.db2.gz UNTXNPDVMJOSIG-QFIPXVFZSA-N 1 2 415.538 2.779 20 30 HFEDLO Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)n1 ZINC000793486166 1078190383 /nfs/dbraw/zinc/19/03/83/1078190383.db2.gz KVGDNCBDVCFJGP-GOSISDBHSA-N 1 2 405.502 2.610 20 30 HFEDLO Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)n1 ZINC000793486166 1078190386 /nfs/dbraw/zinc/19/03/86/1078190386.db2.gz KVGDNCBDVCFJGP-GOSISDBHSA-N 1 2 405.502 2.610 20 30 HFEDLO N#Cc1cccn(C[NH+]2CCC([C@@H]3C[C@@H]3NC(=O)OCc3ccccc3)CC2)c1=O ZINC000793657750 1078242276 /nfs/dbraw/zinc/24/22/76/1078242276.db2.gz XFCPPLFBJCPIIJ-SFTDATJTSA-N 1 2 406.486 2.704 20 30 HFEDLO N#Cc1cccn(C[NH+]2CCC([C@@H]3C[C@H]3NC(=O)OCc3ccccc3)CC2)c1=O ZINC000793657743 1078242283 /nfs/dbraw/zinc/24/22/83/1078242283.db2.gz XFCPPLFBJCPIIJ-LEWJYISDSA-N 1 2 406.486 2.704 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@H]2C[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@H]21 ZINC000793706171 1078276167 /nfs/dbraw/zinc/27/61/67/1078276167.db2.gz MWDGSRIMRCEZSD-FXAWDEMLSA-N 1 2 412.534 2.888 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@H]2C[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@H]21 ZINC000793706171 1078276173 /nfs/dbraw/zinc/27/61/73/1078276173.db2.gz MWDGSRIMRCEZSD-FXAWDEMLSA-N 1 2 412.534 2.888 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@H]1CC[N@@H+](C)[C@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812323 1079286368 /nfs/dbraw/zinc/28/63/68/1079286368.db2.gz UXHJZVFPIFWYBY-UFYCRDLUSA-N 1 2 414.456 2.655 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812323 1079286374 /nfs/dbraw/zinc/28/63/74/1079286374.db2.gz UXHJZVFPIFWYBY-UFYCRDLUSA-N 1 2 414.456 2.655 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2cccc(Oc3ccccc3)c2)NC1=O ZINC000746806963 1077564721 /nfs/dbraw/zinc/56/47/21/1077564721.db2.gz KLHMENIIIXOBKS-SFHVURJKSA-N 1 2 412.515 2.766 20 30 HFEDLO C[C@H](ON=C(N)c1ccc(C[NH+]2CCOCC2)cc1)c1noc(-c2ccccc2)n1 ZINC000789592507 1077700866 /nfs/dbraw/zinc/70/08/66/1077700866.db2.gz VZQNVUFBIXQSDW-INIZCTEOSA-N 1 2 407.474 2.967 20 30 HFEDLO O=C(OCCC#Cc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2nc[nH]n2)cc1 ZINC000789804852 1077806353 /nfs/dbraw/zinc/80/63/53/1077806353.db2.gz XJMUEZUOCNNMKV-UHFFFAOYSA-N 1 2 416.481 2.903 20 30 HFEDLO C=CCOC[C@@H]1c2nnn(CC)c2CC[N@@H+]1[C@@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334397 1077946558 /nfs/dbraw/zinc/94/65/58/1077946558.db2.gz DBKBTUGQHPWUPB-MGPUTAFESA-N 1 2 415.494 2.948 20 30 HFEDLO C=CCOC[C@@H]1c2nnn(CC)c2CC[N@H+]1[C@@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334397 1077946561 /nfs/dbraw/zinc/94/65/61/1077946561.db2.gz DBKBTUGQHPWUPB-MGPUTAFESA-N 1 2 415.494 2.948 20 30 HFEDLO C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)N[C@@H](Cn2cc[nH+]c2)C(C)(C)C)cc1 ZINC000806456419 1079725241 /nfs/dbraw/zinc/72/52/41/1079725241.db2.gz NCZZZVVQKBUGNZ-YOEHRIQHSA-N 1 2 403.508 2.805 20 30 HFEDLO COc1c(C)c[nH+]c(CNC(=O)C(=O)Nc2ccc(C#N)c(Br)c2)c1C ZINC000806877992 1080076988 /nfs/dbraw/zinc/07/69/88/1080076988.db2.gz KUNTVRXUPZFXDC-UHFFFAOYSA-N 1 2 417.263 2.596 20 30 HFEDLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)C1 ZINC000807249934 1080407283 /nfs/dbraw/zinc/40/72/83/1080407283.db2.gz MAZDFNPVSJLOBI-QGZVFWFLSA-N 1 2 419.510 2.653 20 30 HFEDLO Cn1c[nH+]cc1CCC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1 ZINC000793136077 1078087988 /nfs/dbraw/zinc/08/79/88/1078087988.db2.gz XCFKRVMYKXTGCU-NMWGTECJSA-N 1 2 417.535 2.584 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(C2CC=CC2)C1=O ZINC000790733664 1078119208 /nfs/dbraw/zinc/11/92/08/1078119208.db2.gz UZGAFJKJYWXCMX-INIZCTEOSA-N 1 2 406.577 2.856 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C2CC=CC2)C1=O ZINC000790733664 1078119214 /nfs/dbraw/zinc/11/92/14/1078119214.db2.gz UZGAFJKJYWXCMX-INIZCTEOSA-N 1 2 406.577 2.856 20 30 HFEDLO C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512995 1078195896 /nfs/dbraw/zinc/19/58/96/1078195896.db2.gz XGJNCIIVSXWDGV-JKSUJKDBSA-N 1 2 400.523 2.791 20 30 HFEDLO C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512995 1078195897 /nfs/dbraw/zinc/19/58/97/1078195897.db2.gz XGJNCIIVSXWDGV-JKSUJKDBSA-N 1 2 400.523 2.791 20 30 HFEDLO C[N@@H+]1CCN(C(=O)c2ccc(C(C)(C)C#N)cc2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000793638511 1078237701 /nfs/dbraw/zinc/23/77/01/1078237701.db2.gz NXEJZLKKOAQBPK-GOSISDBHSA-N 1 2 400.523 2.769 20 30 HFEDLO C[N@H+]1CCN(C(=O)c2ccc(C(C)(C)C#N)cc2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000793638511 1078237705 /nfs/dbraw/zinc/23/77/05/1078237705.db2.gz NXEJZLKKOAQBPK-GOSISDBHSA-N 1 2 400.523 2.769 20 30 HFEDLO C#CCNc1nc(N2CC[C@H](c3ccco3)C2)nc(N2CC[C@H](c3ccco3)C2)[nH+]1 ZINC000804445672 1078511500 /nfs/dbraw/zinc/51/15/00/1078511500.db2.gz KTYUKWRUHZQOIU-IRXDYDNUSA-N 1 2 404.474 2.512 20 30 HFEDLO C#CCNc1nc(N2CC[C@H](c3ccco3)C2)[nH+]c(N2CC[C@H](c3ccco3)C2)n1 ZINC000804445672 1078511507 /nfs/dbraw/zinc/51/15/07/1078511507.db2.gz KTYUKWRUHZQOIU-IRXDYDNUSA-N 1 2 404.474 2.512 20 30 HFEDLO C#C[C@H](NC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1)c1ccc(Cl)cc1F ZINC000804977312 1078812694 /nfs/dbraw/zinc/81/26/94/1078812694.db2.gz PGYXUYWFPGEKFM-HKUYNNGSSA-N 1 2 411.930 2.661 20 30 HFEDLO Cn1cc[nH+]c1[C@H]1CCCN(S(=O)(=O)c2cccc(Br)c2C#N)C1 ZINC000805082263 1078913275 /nfs/dbraw/zinc/91/32/75/1078913275.db2.gz UHRLGUUZALKIKB-LBPRGKRZSA-N 1 2 409.309 2.623 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)N(CC)CCC[NH+]3CCCC3)cc2[nH]c1=S ZINC000788549304 1077197088 /nfs/dbraw/zinc/19/70/88/1077197088.db2.gz UPQKSGZGFSBLPC-UHFFFAOYSA-N 1 2 400.548 2.819 20 30 HFEDLO C=CCOc1ccc(/C=C\C(=O)Nc2ccc3c(c2)C[N@@H+](CC(N)=O)CC3)cc1OC ZINC000788833860 1077314570 /nfs/dbraw/zinc/31/45/70/1077314570.db2.gz ZDXANDPODAOUEX-UITAMQMPSA-N 1 2 421.497 2.755 20 30 HFEDLO C=CCOc1ccc(/C=C\C(=O)Nc2ccc3c(c2)C[N@H+](CC(N)=O)CC3)cc1OC ZINC000788833860 1077314576 /nfs/dbraw/zinc/31/45/76/1077314576.db2.gz ZDXANDPODAOUEX-UITAMQMPSA-N 1 2 421.497 2.755 20 30 HFEDLO COc1ccc(-c2nn(CCC#N)cc2C(=O)OCc2cc[nH+]c(N)c2)cc1[N+](=O)[O-] ZINC000791777708 1077549677 /nfs/dbraw/zinc/54/96/77/1077549677.db2.gz KUSAEABMDWJDFG-UHFFFAOYSA-N 1 2 422.401 2.715 20 30 HFEDLO Cc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1C ZINC000790001783 1077898175 /nfs/dbraw/zinc/89/81/75/1077898175.db2.gz SJPORXKXNXBXFS-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO Cc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1C ZINC000790001783 1077898180 /nfs/dbraw/zinc/89/81/80/1077898180.db2.gz SJPORXKXNXBXFS-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1C ZINC000790002508 1077898896 /nfs/dbraw/zinc/89/88/96/1077898896.db2.gz BIWHNLMONSSVBT-OLMNPRSZSA-N 1 2 402.564 2.711 20 30 HFEDLO Cc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1C ZINC000790002508 1077898905 /nfs/dbraw/zinc/89/89/05/1077898905.db2.gz BIWHNLMONSSVBT-OLMNPRSZSA-N 1 2 402.564 2.711 20 30 HFEDLO CCc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1 ZINC000790012361 1077912430 /nfs/dbraw/zinc/91/24/30/1077912430.db2.gz OHCQRVYZKMZCEV-OLMNPRSZSA-N 1 2 402.564 2.657 20 30 HFEDLO CCc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1 ZINC000790012361 1077912433 /nfs/dbraw/zinc/91/24/33/1077912433.db2.gz OHCQRVYZKMZCEV-OLMNPRSZSA-N 1 2 402.564 2.657 20 30 HFEDLO Cc1c(C)n(C2CCCC2)c(NC(=O)C[NH+]2CCC(C3N=NC(=O)O3)CC2)c1C#N ZINC001170245164 1077916022 /nfs/dbraw/zinc/91/60/22/1077916022.db2.gz UNJBPJBIKFUTKJ-UHFFFAOYSA-N 1 2 412.494 2.998 20 30 HFEDLO C=CC[NH+]1CCN(c2cc3c(ncnc3Cl)n2S(=O)(=O)c2ccccc2)CC1 ZINC001165031937 721869672 /nfs/dbraw/zinc/86/96/72/721869672.db2.gz DVXNHSBCEKLVFH-UHFFFAOYSA-N 1 2 417.922 2.630 20 30 HFEDLO C[N@@H+]1CCN(C(=O)C[C@H](CC#N)c2ccccc2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637831 1078237440 /nfs/dbraw/zinc/23/74/40/1078237440.db2.gz KPIOGKUFEUBXKL-OALUTQOASA-N 1 2 400.523 2.741 20 30 HFEDLO C[N@H+]1CCN(C(=O)C[C@H](CC#N)c2ccccc2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637831 1078237441 /nfs/dbraw/zinc/23/74/41/1078237441.db2.gz KPIOGKUFEUBXKL-OALUTQOASA-N 1 2 400.523 2.741 20 30 HFEDLO N#Cc1c(Br)cccc1S(=O)(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000804970642 1078806170 /nfs/dbraw/zinc/80/61/70/1078806170.db2.gz UESVEWHFWBBYTA-UHFFFAOYSA-N 1 2 417.288 2.985 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)NCc1ccccc1OCC[NH+]1CCOCC1 ZINC000805014509 1078824870 /nfs/dbraw/zinc/82/48/70/1078824870.db2.gz CHGOPDWDDOAMFH-QHCPKHFHSA-N 1 2 421.541 2.831 20 30 HFEDLO COc1cc(C#N)ccc1OCCOC(=O)C[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000805463624 1079085719 /nfs/dbraw/zinc/08/57/19/1079085719.db2.gz FXHOABPCXOCGOK-HXUWFJFHSA-N 1 2 410.470 2.780 20 30 HFEDLO COc1cc(C#N)ccc1OCCOC(=O)C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000805463624 1079085727 /nfs/dbraw/zinc/08/57/27/1079085727.db2.gz FXHOABPCXOCGOK-HXUWFJFHSA-N 1 2 410.470 2.780 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(C(=O)Nc3ccc(CC#N)cc3)C2)CC1 ZINC000806172899 1079462908 /nfs/dbraw/zinc/46/29/08/1079462908.db2.gz VAVVOKDYRKBLSS-IBGZPJMESA-N 1 2 413.522 2.912 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@@H]2CC[N@H+](C)[C@@H]2c2ccc(F)c(F)c2)n1 ZINC000789148445 1077434835 /nfs/dbraw/zinc/43/48/35/1077434835.db2.gz YADYMNGYWVAWBX-WOJBJXKFSA-N 1 2 401.461 2.771 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@@H]2CC[N@@H+](C)[C@@H]2c2ccc(F)c(F)c2)n1 ZINC000789148445 1077434837 /nfs/dbraw/zinc/43/48/37/1077434837.db2.gz YADYMNGYWVAWBX-WOJBJXKFSA-N 1 2 401.461 2.771 20 30 HFEDLO C[C@@]12CC[N@H+](CN3CC(=O)N(Cc4ccc(C#N)cc4)C3=O)C[C@@H]1C2(Cl)Cl ZINC000789488440 1077591868 /nfs/dbraw/zinc/59/18/68/1077591868.db2.gz QPNHUIKMBURFHW-MAUKXSAKSA-N 1 2 407.301 2.796 20 30 HFEDLO C[C@@]12CC[N@@H+](CN3CC(=O)N(Cc4ccc(C#N)cc4)C3=O)C[C@@H]1C2(Cl)Cl ZINC000789488440 1077591874 /nfs/dbraw/zinc/59/18/74/1077591874.db2.gz QPNHUIKMBURFHW-MAUKXSAKSA-N 1 2 407.301 2.796 20 30 HFEDLO CS(=O)(=O)c1ccc(CO[NH+]=C(N)c2ccc(OCc3cccnc3)cc2)cc1 ZINC000789588655 1077671940 /nfs/dbraw/zinc/67/19/40/1077671940.db2.gz AZTGPVGHZACNIR-UHFFFAOYSA-N 1 2 411.483 2.901 20 30 HFEDLO N#Cc1cc(NC(=O)C(=O)Nc2nc(Cl)cc(NN)[nH+]2)ccc1Oc1ccccc1 ZINC000789600289 1077703877 /nfs/dbraw/zinc/70/38/77/1077703877.db2.gz OVQOHFIQEVVEPE-UHFFFAOYSA-N 1 2 423.820 2.657 20 30 HFEDLO C#CCOc1ccc(NC(=O)C(=O)N2CCC(c3[nH+]cc4n3CCCC4)CC2)cc1 ZINC000789796345 1077801809 /nfs/dbraw/zinc/80/18/09/1077801809.db2.gz NDJUNHIFVSVIHL-UHFFFAOYSA-N 1 2 406.486 2.576 20 30 HFEDLO C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCC(c2[nH+]cc3n2CCCC3)CC1 ZINC000789797223 1077802921 /nfs/dbraw/zinc/80/29/21/1077802921.db2.gz QSENFNFDYFWWFZ-UHFFFAOYSA-N 1 2 424.476 2.715 20 30 HFEDLO Cc1sc(NC(=O)C[N@H+](CCC(N)=O)[C@@H]2CCOc3ccccc32)c(C#N)c1C ZINC001170290460 1077938755 /nfs/dbraw/zinc/93/87/55/1077938755.db2.gz LPUGCIGCJBIYKJ-QGZVFWFLSA-N 1 2 412.515 2.876 20 30 HFEDLO Cc1sc(NC(=O)C[N@@H+](CCC(N)=O)[C@@H]2CCOc3ccccc32)c(C#N)c1C ZINC001170290460 1077938757 /nfs/dbraw/zinc/93/87/57/1077938757.db2.gz LPUGCIGCJBIYKJ-QGZVFWFLSA-N 1 2 412.515 2.876 20 30 HFEDLO C#CCCNC(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(I)cc1 ZINC000792942132 1078022652 /nfs/dbraw/zinc/02/26/52/1078022652.db2.gz XMFLQAOYIJSWKG-MRXNPFEDSA-N 1 2 411.287 2.578 20 30 HFEDLO C#CCCNC(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(I)cc1 ZINC000792942132 1078022657 /nfs/dbraw/zinc/02/26/57/1078022657.db2.gz XMFLQAOYIJSWKG-MRXNPFEDSA-N 1 2 411.287 2.578 20 30 HFEDLO COc1ccc2c(c1)C(=O)N(C[NH+]1CCC(C(=O)Nc3cccc(C#N)c3)CC1)C2 ZINC000790447551 1078034697 /nfs/dbraw/zinc/03/46/97/1078034697.db2.gz TXWDTXMUARDVRT-UHFFFAOYSA-N 1 2 404.470 2.831 20 30 HFEDLO COC(=O)c1cc(C#N)cnc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164677028 719529660 /nfs/dbraw/zinc/52/96/60/719529660.db2.gz AOXXTVFHDFUEOT-UHFFFAOYSA-N 1 2 424.476 2.750 20 30 HFEDLO COC(=O)c1cc(C#N)cnc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164677028 719529669 /nfs/dbraw/zinc/52/96/69/719529669.db2.gz AOXXTVFHDFUEOT-UHFFFAOYSA-N 1 2 424.476 2.750 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)C2 ZINC001165008301 721710128 /nfs/dbraw/zinc/71/01/28/721710128.db2.gz DRCMSAVHLFCTSN-UHFFFAOYSA-N 1 2 424.553 2.780 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)C2 ZINC001165008301 721710131 /nfs/dbraw/zinc/71/01/31/721710131.db2.gz DRCMSAVHLFCTSN-UHFFFAOYSA-N 1 2 424.553 2.780 20 30 HFEDLO CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H]([NH2+]Cc2ccc(Cl)cc2-n2cncn2)C1 ZINC000793079616 1078063598 /nfs/dbraw/zinc/06/35/98/1078063598.db2.gz ZWVGGSIMBTXGKO-GOEBONIOSA-N 1 2 402.886 2.769 20 30 HFEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CC=C(C)C)c1 ZINC000790711979 1078104140 /nfs/dbraw/zinc/10/41/40/1078104140.db2.gz YGKWYYRJDUEDRC-LJQANCHMSA-N 1 2 412.559 2.634 20 30 HFEDLO C#Cc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2CC=C(C)C)c1 ZINC000790711979 1078104142 /nfs/dbraw/zinc/10/41/42/1078104142.db2.gz YGKWYYRJDUEDRC-LJQANCHMSA-N 1 2 412.559 2.634 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@H+]3C)C1=O ZINC000790731278 1078118040 /nfs/dbraw/zinc/11/80/40/1078118040.db2.gz BAYSIBDZJIADCR-VFSICIBPSA-N 1 2 406.577 2.831 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)C1=O ZINC000790731278 1078118048 /nfs/dbraw/zinc/11/80/48/1078118048.db2.gz BAYSIBDZJIADCR-VFSICIBPSA-N 1 2 406.577 2.831 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@H+]3C)C1=O ZINC000790731278 1078118052 /nfs/dbraw/zinc/11/80/52/1078118052.db2.gz BAYSIBDZJIADCR-VFSICIBPSA-N 1 2 406.577 2.831 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)C1=O ZINC000790731278 1078118055 /nfs/dbraw/zinc/11/80/55/1078118055.db2.gz BAYSIBDZJIADCR-VFSICIBPSA-N 1 2 406.577 2.831 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@H]2CC[N@@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746973 1078123882 /nfs/dbraw/zinc/12/38/82/1078123882.db2.gz BYKITNGMZVHSQU-ULQDDVLXSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@H]2CC[N@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746973 1078123885 /nfs/dbraw/zinc/12/38/85/1078123885.db2.gz BYKITNGMZVHSQU-ULQDDVLXSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@H]2CC[N@@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746973 1078123887 /nfs/dbraw/zinc/12/38/87/1078123887.db2.gz BYKITNGMZVHSQU-ULQDDVLXSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@H]2CC[N@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746973 1078123889 /nfs/dbraw/zinc/12/38/89/1078123889.db2.gz BYKITNGMZVHSQU-ULQDDVLXSA-N 1 2 418.588 2.975 20 30 HFEDLO CC[C@@H](C#N)Oc1cc(CNC(=O)[C@H]2COCC[N@@H+]2C2CCCC2)ccc1OC ZINC000793502475 1078204462 /nfs/dbraw/zinc/20/44/62/1078204462.db2.gz OVJMWQGDXPSTGF-RBUKOAKNSA-N 1 2 401.507 2.636 20 30 HFEDLO CC[C@@H](C#N)Oc1cc(CNC(=O)[C@H]2COCC[N@H+]2C2CCCC2)ccc1OC ZINC000793502475 1078204465 /nfs/dbraw/zinc/20/44/65/1078204465.db2.gz OVJMWQGDXPSTGF-RBUKOAKNSA-N 1 2 401.507 2.636 20 30 HFEDLO C[N@@H+]1CCN(C(=O)C[C@@H](CC#N)c2ccccc2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637829 1078237456 /nfs/dbraw/zinc/23/74/56/1078237456.db2.gz KPIOGKUFEUBXKL-MOPGFXCFSA-N 1 2 400.523 2.741 20 30 HFEDLO C[N@H+]1CCN(C(=O)C[C@@H](CC#N)c2ccccc2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637829 1078237457 /nfs/dbraw/zinc/23/74/57/1078237457.db2.gz KPIOGKUFEUBXKL-MOPGFXCFSA-N 1 2 400.523 2.741 20 30 HFEDLO COc1cc(C#N)ccc1OCCOC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000805542182 1079130978 /nfs/dbraw/zinc/13/09/78/1079130978.db2.gz INMZIMFWKJVWNS-UHFFFAOYSA-N 1 2 408.370 2.897 20 30 HFEDLO N#Cc1cccc(OC2CC[NH+](CN3C(=O)C[C@H](Cc4ccccc4)C3=O)CC2)c1 ZINC000788772529 1077281482 /nfs/dbraw/zinc/28/14/82/1077281482.db2.gz RFKVJFIQXZJMED-FQEVSTJZSA-N 1 2 403.482 2.977 20 30 HFEDLO N#Cc1ccc(N2CC[NH+](CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cn1 ZINC000791052279 1077284284 /nfs/dbraw/zinc/28/42/84/1077284284.db2.gz YFLCJIMTHYVHNK-UHFFFAOYSA-N 1 2 403.530 2.557 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3[N@H+](C)CCCC3(C)C)cc2[nH]c1=S ZINC000791063007 1077287181 /nfs/dbraw/zinc/28/71/81/1077287181.db2.gz UOIWBBNSIJGOJO-KRWDZBQOSA-N 1 2 400.548 2.721 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3[N@@H+](C)CCCC3(C)C)cc2[nH]c1=S ZINC000791063007 1077287184 /nfs/dbraw/zinc/28/71/84/1077287184.db2.gz UOIWBBNSIJGOJO-KRWDZBQOSA-N 1 2 400.548 2.721 20 30 HFEDLO C=CCC1(C(=O)OCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)CCC1 ZINC000791564450 1077482124 /nfs/dbraw/zinc/48/21/24/1077482124.db2.gz NDGMDJMJCNKPQB-UHFFFAOYSA-N 1 2 400.523 2.847 20 30 HFEDLO N#C[C@H](c1ccccc1)c1ccc(NC(=O)C(=O)Nc2nc(Cl)cc(NN)[nH+]2)cc1 ZINC000789600102 1077703953 /nfs/dbraw/zinc/70/39/53/1077703953.db2.gz VLFXBYIYUFRRKS-OAHLLOKOSA-N 1 2 421.848 2.648 20 30 HFEDLO C#CCOc1cccc(NC(=O)C(=O)N2CCC(c3[nH+]cc4n3CCCC4)CC2)c1 ZINC000789795491 1077801069 /nfs/dbraw/zinc/80/10/69/1077801069.db2.gz BDHOHMGFRCQISX-UHFFFAOYSA-N 1 2 406.486 2.576 20 30 HFEDLO C#Cc1cccc(NC(=S)N2CC[NH+]([C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)c1 ZINC000806608463 1079849135 /nfs/dbraw/zinc/84/91/35/1079849135.db2.gz GLWQTTUVOZKRCG-IBGZPJMESA-N 1 2 414.575 2.992 20 30 HFEDLO C=CCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)[NH2+][C@H]1CC[C@@H](C(=O)OC)C1 ZINC001170521515 1080469336 /nfs/dbraw/zinc/46/93/36/1080469336.db2.gz ZAYNPBXOUGPCIA-IKGGRYGDSA-N 1 2 412.527 2.711 20 30 HFEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1 ZINC001164919913 721821296 /nfs/dbraw/zinc/82/12/96/721821296.db2.gz XYVCCAIBQHKUKB-UHFFFAOYSA-N 1 2 417.473 2.961 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1ccc(NC(=O)CCc2c[nH]c[nH+]2)cc1 ZINC000793136122 1078087970 /nfs/dbraw/zinc/08/79/70/1078087970.db2.gz ZKMCUBYNFCINIE-NKFKGCMQSA-N 1 2 403.508 2.574 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1ccc(NC(=O)CCc2c[nH+]c[nH]2)cc1 ZINC000793136122 1078087976 /nfs/dbraw/zinc/08/79/76/1078087976.db2.gz ZKMCUBYNFCINIE-NKFKGCMQSA-N 1 2 403.508 2.574 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+](CN3C[C@@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591796 1078218020 /nfs/dbraw/zinc/21/80/20/1078218020.db2.gz QCYKMRNMRJCJFD-JKSUJKDBSA-N 1 2 416.403 2.797 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@H+](CN3C[C@@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591796 1078218023 /nfs/dbraw/zinc/21/80/23/1078218023.db2.gz QCYKMRNMRJCJFD-JKSUJKDBSA-N 1 2 416.403 2.797 20 30 HFEDLO C[C@@H](NC(=O)C(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1)c1cccc(C#N)c1 ZINC000804401727 1078466208 /nfs/dbraw/zinc/46/62/08/1078466208.db2.gz CIHXFYIIUSNYIN-QGZVFWFLSA-N 1 2 419.529 2.587 20 30 HFEDLO C=CC[C@]1(C(=O)N2C[C@H]([NH+]3CCOCC3)C[C@H]2C)CCCN1C(=O)OC(C)(C)C ZINC000804437273 1078479997 /nfs/dbraw/zinc/47/99/97/1078479997.db2.gz BOBYDZRSPIWXAA-JBYIUTFZSA-N 1 2 407.555 2.654 20 30 HFEDLO C[C@H]1CC[N@H+](CCC(=O)Nc2sccc2C#N)[C@@H](C)[C@H]1NC(=O)C(F)(F)F ZINC000805787451 1079254108 /nfs/dbraw/zinc/25/41/08/1079254108.db2.gz PXLOEFORCIMXIW-MJVIPROJSA-N 1 2 402.442 2.726 20 30 HFEDLO C[C@H]1CC[N@@H+](CCC(=O)Nc2sccc2C#N)[C@@H](C)[C@H]1NC(=O)C(F)(F)F ZINC000805787451 1079254112 /nfs/dbraw/zinc/25/41/12/1079254112.db2.gz PXLOEFORCIMXIW-MJVIPROJSA-N 1 2 402.442 2.726 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812322 1079286481 /nfs/dbraw/zinc/28/64/81/1079286481.db2.gz UXHJZVFPIFWYBY-SLFFLAALSA-N 1 2 414.456 2.655 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812322 1079286490 /nfs/dbraw/zinc/28/64/90/1079286490.db2.gz UXHJZVFPIFWYBY-SLFFLAALSA-N 1 2 414.456 2.655 20 30 HFEDLO C[C@H](NC(=O)C(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1)c1ccc(C#N)cc1 ZINC000787348120 1076789069 /nfs/dbraw/zinc/78/90/69/1076789069.db2.gz ZIVPALPDBSTBFQ-KRWDZBQOSA-N 1 2 419.529 2.587 20 30 HFEDLO Cc1cc(-n2cc[nH+]c2)ccc1COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000791299955 1077361734 /nfs/dbraw/zinc/36/17/34/1077361734.db2.gz AGUYHPMKFYYQKK-UHFFFAOYSA-N 1 2 424.482 2.730 20 30 HFEDLO C[N@H+]([C@@H]1CCN(Cc2ccccc2)C1=O)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526006 1077621329 /nfs/dbraw/zinc/62/13/29/1077621329.db2.gz PKWZMRRUYQUFMT-FCHUYYIVSA-N 1 2 402.498 2.787 20 30 HFEDLO C[N@@H+]([C@@H]1CCN(Cc2ccccc2)C1=O)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526006 1077621331 /nfs/dbraw/zinc/62/13/31/1077621331.db2.gz PKWZMRRUYQUFMT-FCHUYYIVSA-N 1 2 402.498 2.787 20 30 HFEDLO Cc1cc(=O)[nH]c(C(C)(C)[NH2+]CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n1 ZINC001170273361 1077925925 /nfs/dbraw/zinc/92/59/25/1077925925.db2.gz NRUUMECOXHRYMN-UHFFFAOYSA-N 1 2 406.408 2.502 20 30 HFEDLO C[C@@H](C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000806270629 1079533920 /nfs/dbraw/zinc/53/39/20/1079533920.db2.gz ATGZWERNMIQHOA-QGZVFWFLSA-N 1 2 412.534 2.705 20 30 HFEDLO C#C[C@H](NC(=O)Nc1ccn(CC[NH+]2CCOCC2)n1)c1ccc(Cl)cc1F ZINC000806286994 1079549065 /nfs/dbraw/zinc/54/90/65/1079549065.db2.gz UBIVABNHNUMQFW-KRWDZBQOSA-N 1 2 405.861 2.504 20 30 HFEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C2(Cc3cccc(F)c3)CCCCC2)CC1 ZINC000806796812 1080016253 /nfs/dbraw/zinc/01/62/53/1080016253.db2.gz NGZKTHQLKFIESX-UHFFFAOYSA-N 1 2 413.537 2.602 20 30 HFEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C2(Cc3cccc(F)c3)CCCCC2)CC1 ZINC000806796812 1080016261 /nfs/dbraw/zinc/01/62/61/1080016261.db2.gz NGZKTHQLKFIESX-UHFFFAOYSA-N 1 2 413.537 2.602 20 30 HFEDLO C#CCCCNC(=O)C(=O)N1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC000806915551 1080119811 /nfs/dbraw/zinc/11/98/11/1080119811.db2.gz LRADSBMFQSIZOV-UHFFFAOYSA-N 1 2 413.518 2.728 20 30 HFEDLO Cn1cc[nH+]c1[C@H]1CCN(C(=O)C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)C1 ZINC000807249933 1080407257 /nfs/dbraw/zinc/40/72/57/1080407257.db2.gz MAZDFNPVSJLOBI-KRWDZBQOSA-N 1 2 419.510 2.653 20 30 HFEDLO COC(=O)[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Oc2cccc(F)c2C#N)cc1 ZINC000807281517 1080441568 /nfs/dbraw/zinc/44/15/68/1080441568.db2.gz WTWGTRKHBIGQEK-GOSISDBHSA-N 1 2 408.389 2.658 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)C(=O)Nc1cccc([C@H](C)[NH+]2CCOCC2)c1 ZINC000807335919 1080535613 /nfs/dbraw/zinc/53/56/13/1080535613.db2.gz QROFDHFFRKZDEV-SIKLNZKXSA-N 1 2 419.525 2.769 20 30 HFEDLO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NC1C[NH+]2CCC1CC2 ZINC000793090795 1078066407 /nfs/dbraw/zinc/06/64/07/1078066407.db2.gz GDTRAAWYOHBSIM-UHFFFAOYSA-N 1 2 415.475 2.889 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(CC2CCC2)C1=O ZINC000790725349 1078115854 /nfs/dbraw/zinc/11/58/54/1078115854.db2.gz MIJVUFOOOJBVPV-MRXNPFEDSA-N 1 2 408.593 2.938 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(CC2CCC2)C1=O ZINC000790725349 1078115861 /nfs/dbraw/zinc/11/58/61/1078115861.db2.gz MIJVUFOOOJBVPV-MRXNPFEDSA-N 1 2 408.593 2.938 20 30 HFEDLO C[C@H](NC(=O)OC(C)(C)C)[C@H]1CC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512990 1078195530 /nfs/dbraw/zinc/19/55/30/1078195530.db2.gz XGJNCIIVSXWDGV-HOTGVXAUSA-N 1 2 400.523 2.791 20 30 HFEDLO C[C@H](NC(=O)OC(C)(C)C)[C@H]1CC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512990 1078195534 /nfs/dbraw/zinc/19/55/34/1078195534.db2.gz XGJNCIIVSXWDGV-HOTGVXAUSA-N 1 2 400.523 2.791 20 30 HFEDLO COc1cc(OC)cc(OCCC[N@H+](C)Cn2cc3c(c(C#N)c2=O)CCCC3)c1 ZINC000793503347 1078205025 /nfs/dbraw/zinc/20/50/25/1078205025.db2.gz HQVLLXCLMUDFHB-UHFFFAOYSA-N 1 2 411.502 2.974 20 30 HFEDLO COc1cc(OC)cc(OCCC[N@@H+](C)Cn2cc3c(c(C#N)c2=O)CCCC3)c1 ZINC000793503347 1078205029 /nfs/dbraw/zinc/20/50/29/1078205029.db2.gz HQVLLXCLMUDFHB-UHFFFAOYSA-N 1 2 411.502 2.974 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@@H+](CN3C[C@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591793 1078217934 /nfs/dbraw/zinc/21/79/34/1078217934.db2.gz QCYKMRNMRJCJFD-CVEARBPZSA-N 1 2 416.403 2.797 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@H+](CN3C[C@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591793 1078217939 /nfs/dbraw/zinc/21/79/39/1078217939.db2.gz QCYKMRNMRJCJFD-CVEARBPZSA-N 1 2 416.403 2.797 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@@H]([N@@H+]3CC[C@@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707805 1078277340 /nfs/dbraw/zinc/27/73/40/1078277340.db2.gz WESSXLWNYAJTDI-SJLPKXTDSA-N 1 2 410.861 2.700 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@@H]([N@H+]3CC[C@@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707805 1078277343 /nfs/dbraw/zinc/27/73/43/1078277343.db2.gz WESSXLWNYAJTDI-SJLPKXTDSA-N 1 2 410.861 2.700 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(c3nc4c(cc3C#N)CCCC4)C2)CC1 ZINC000804833585 1078673882 /nfs/dbraw/zinc/67/38/82/1078673882.db2.gz BBZYVPYRBRJXGY-LJQANCHMSA-N 1 2 411.550 2.963 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(c3ccc(C#N)cc3[N+](=O)[O-])C2)CC1 ZINC000804835463 1078677024 /nfs/dbraw/zinc/67/70/24/1078677024.db2.gz VTLSCCJFYYBZLF-INIZCTEOSA-N 1 2 401.467 2.598 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(c3cc(C#N)ccc3[N+](=O)[O-])C2)CC1 ZINC000804835617 1078677054 /nfs/dbraw/zinc/67/70/54/1078677054.db2.gz TZEZNUHVXKBMPM-INIZCTEOSA-N 1 2 401.467 2.598 20 30 HFEDLO CC(C)(C)OC(=O)NCc1ccc(C(N)=[NH+]OCc2nnc3n2CCCCC3)cc1 ZINC000788505603 1077185533 /nfs/dbraw/zinc/18/55/33/1077185533.db2.gz LUTJZXVWZANZJW-UHFFFAOYSA-N 1 2 414.510 2.866 20 30 HFEDLO C#CCn1ccc(C[N@H+](CCOC)CCOc2cc(F)cc(Br)c2)n1 ZINC000789323037 1077518309 /nfs/dbraw/zinc/51/83/09/1077518309.db2.gz GVGAPXPNXSECCS-UHFFFAOYSA-N 1 2 410.287 2.945 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CCOC)CCOc2cc(F)cc(Br)c2)n1 ZINC000789323037 1077518311 /nfs/dbraw/zinc/51/83/11/1077518311.db2.gz GVGAPXPNXSECCS-UHFFFAOYSA-N 1 2 410.287 2.945 20 30 HFEDLO C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CCC(c2[nH+]cc3n2CCCC3)CC1 ZINC000789797937 1077803654 /nfs/dbraw/zinc/80/36/54/1077803654.db2.gz WXQOFSSSELKBEB-UHFFFAOYSA-N 1 2 424.476 2.715 20 30 HFEDLO Cc1cccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790003069 1077899745 /nfs/dbraw/zinc/89/97/45/1077899745.db2.gz OWYWXKMFZYAVND-NXHRZFHOSA-N 1 2 402.564 2.793 20 30 HFEDLO Cc1cccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790003069 1077899754 /nfs/dbraw/zinc/89/97/54/1077899754.db2.gz OWYWXKMFZYAVND-NXHRZFHOSA-N 1 2 402.564 2.793 20 30 HFEDLO Cc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1 ZINC000790011700 1077912001 /nfs/dbraw/zinc/91/20/01/1077912001.db2.gz DYWWFYFSMHLNBC-NXHRZFHOSA-N 1 2 402.564 2.793 20 30 HFEDLO Cc1ccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1 ZINC000790011700 1077912003 /nfs/dbraw/zinc/91/20/03/1077912003.db2.gz DYWWFYFSMHLNBC-NXHRZFHOSA-N 1 2 402.564 2.793 20 30 HFEDLO NC(=O)C[N@@H+]1CCc2ccc(NC(=O)C#Cc3ccc(C(F)(F)F)cc3)cc2C1 ZINC000790156419 1077960732 /nfs/dbraw/zinc/96/07/32/1077960732.db2.gz CWCCODCFMSNRBA-UHFFFAOYSA-N 1 2 401.388 2.539 20 30 HFEDLO NC(=O)C[N@H+]1CCc2ccc(NC(=O)C#Cc3ccc(C(F)(F)F)cc3)cc2C1 ZINC000790156419 1077960734 /nfs/dbraw/zinc/96/07/34/1077960734.db2.gz CWCCODCFMSNRBA-UHFFFAOYSA-N 1 2 401.388 2.539 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278547 1077983230 /nfs/dbraw/zinc/98/32/30/1077983230.db2.gz BBANLBWFEYGKFI-DLBZAZTESA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278547 1077983238 /nfs/dbraw/zinc/98/32/38/1077983238.db2.gz BBANLBWFEYGKFI-DLBZAZTESA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278547 1077983240 /nfs/dbraw/zinc/98/32/40/1077983240.db2.gz BBANLBWFEYGKFI-DLBZAZTESA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278547 1077983243 /nfs/dbraw/zinc/98/32/43/1077983243.db2.gz BBANLBWFEYGKFI-DLBZAZTESA-N 1 2 402.564 2.875 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@@H+]1C[C@@H](O)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C ZINC000792914004 1078024753 /nfs/dbraw/zinc/02/47/53/1078024753.db2.gz BWPMIJUTSOTZLI-OKZBNKHCSA-N 1 2 407.486 2.577 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C ZINC000792914004 1078024758 /nfs/dbraw/zinc/02/47/58/1078024758.db2.gz BWPMIJUTSOTZLI-OKZBNKHCSA-N 1 2 407.486 2.577 20 30 HFEDLO C#C[C@@H](NC(=O)Nc1ccn(CC[NH+]2CCOCC2)n1)c1ccc(Cl)cc1F ZINC000806286995 1079549032 /nfs/dbraw/zinc/54/90/32/1079549032.db2.gz UBIVABNHNUMQFW-QGZVFWFLSA-N 1 2 405.861 2.504 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)C(=O)Nc1cccc([C@H](C)[NH+]2CCOCC2)c1 ZINC000807335920 1080536086 /nfs/dbraw/zinc/53/60/86/1080536086.db2.gz QROFDHFFRKZDEV-UGKGYDQZSA-N 1 2 419.525 2.769 20 30 HFEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cc(C#C[Si](C)(C)C)ccn1 ZINC001164705667 719877799 /nfs/dbraw/zinc/87/77/99/719877799.db2.gz NOEBUOVWXJNFCD-SIKLNZKXSA-N 1 2 415.610 2.543 20 30 HFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(C)c(C)cc4C#N)CC3)C2=O)cs1 ZINC001164824052 720366310 /nfs/dbraw/zinc/36/63/10/720366310.db2.gz HYYZXUJHFFHYAZ-UHFFFAOYSA-N 1 2 424.574 2.648 20 30 HFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(C)c(C)cc4C#N)CC3)C2=O)cs1 ZINC001164824052 720366318 /nfs/dbraw/zinc/36/63/18/720366318.db2.gz HYYZXUJHFFHYAZ-UHFFFAOYSA-N 1 2 424.574 2.648 20 30 HFEDLO CN(C[C@@H]1CC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1)C(=O)OC(C)(C)C ZINC000793498179 1078203131 /nfs/dbraw/zinc/20/31/31/1078203131.db2.gz KYQOCHYVAHPIPA-INIZCTEOSA-N 1 2 400.523 2.745 20 30 HFEDLO CN(C[C@@H]1CC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1)C(=O)OC(C)(C)C ZINC000793498179 1078203134 /nfs/dbraw/zinc/20/31/34/1078203134.db2.gz KYQOCHYVAHPIPA-INIZCTEOSA-N 1 2 400.523 2.745 20 30 HFEDLO C#C[C@H](NC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1)c1ccc(Cl)cc1F ZINC000804977317 1078812822 /nfs/dbraw/zinc/81/28/22/1078812822.db2.gz PGYXUYWFPGEKFM-PKOBYXMFSA-N 1 2 411.930 2.661 20 30 HFEDLO C[C@@H](C#N)OCC[N@H+](CCN1CCOCC1)Cc1sccc1Br ZINC000805820104 1079292667 /nfs/dbraw/zinc/29/26/67/1079292667.db2.gz FBNHIRRQLQCIID-AWEZNQCLSA-N 1 2 402.358 2.573 20 30 HFEDLO C[C@@H](C#N)OCC[N@@H+](CCN1CCOCC1)Cc1sccc1Br ZINC000805820104 1079292670 /nfs/dbraw/zinc/29/26/70/1079292670.db2.gz FBNHIRRQLQCIID-AWEZNQCLSA-N 1 2 402.358 2.573 20 30 HFEDLO C[C@@H](NC(=O)C(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1)c1ccc(C#N)cc1 ZINC000787348122 1076788993 /nfs/dbraw/zinc/78/89/93/1076788993.db2.gz ZIVPALPDBSTBFQ-QGZVFWFLSA-N 1 2 419.529 2.587 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CCOC)Cc2ccc(I)cc2)n1 ZINC000789322201 1077518641 /nfs/dbraw/zinc/51/86/41/1077518641.db2.gz CTOFXDSPPDFKJI-UHFFFAOYSA-N 1 2 409.271 2.770 20 30 HFEDLO C#CCn1ccc(C[N@H+](CCOC)Cc2ccc(I)cc2)n1 ZINC000789322201 1077518646 /nfs/dbraw/zinc/51/86/46/1077518646.db2.gz CTOFXDSPPDFKJI-UHFFFAOYSA-N 1 2 409.271 2.770 20 30 HFEDLO C[C@H](c1cccc(N2CCOC2=O)c1)[N@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000789363824 1077538909 /nfs/dbraw/zinc/53/89/09/1077538909.db2.gz KQILUYPUMIODOM-MRXNPFEDSA-N 1 2 413.499 2.982 20 30 HFEDLO C[C@H](c1cccc(N2CCOC2=O)c1)[N@@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000789363824 1077538911 /nfs/dbraw/zinc/53/89/11/1077538911.db2.gz KQILUYPUMIODOM-MRXNPFEDSA-N 1 2 413.499 2.982 20 30 HFEDLO COc1cc2c(cc1OC)C[N@H+](CC(=O)[C@H](C#N)c1cnc3ccccc3n1)CC2 ZINC000792107398 1077699643 /nfs/dbraw/zinc/69/96/43/1077699643.db2.gz CLPVICQTYVCVQU-QGZVFWFLSA-N 1 2 402.454 2.882 20 30 HFEDLO COc1cc2c(cc1OC)C[N@@H+](CC(=O)[C@H](C#N)c1cnc3ccccc3n1)CC2 ZINC000792107398 1077699649 /nfs/dbraw/zinc/69/96/49/1077699649.db2.gz CLPVICQTYVCVQU-QGZVFWFLSA-N 1 2 402.454 2.882 20 30 HFEDLO C#CCOc1ccccc1NC(=O)C(=O)N1CCC(c2[nH+]cc3n2CCCC3)CC1 ZINC000789797294 1077802581 /nfs/dbraw/zinc/80/25/81/1077802581.db2.gz SMGYSNXUICYKPB-UHFFFAOYSA-N 1 2 406.486 2.576 20 30 HFEDLO C[C@H](/N=C1\SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C)c1cccs1 ZINC000790021041 1077916873 /nfs/dbraw/zinc/91/68/73/1077916873.db2.gz IBZUENVKBNAULD-BHPFVRFFSA-N 1 2 408.593 2.585 20 30 HFEDLO C[C@H](/N=C1\S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C)c1cccs1 ZINC000790021041 1077916875 /nfs/dbraw/zinc/91/68/75/1077916875.db2.gz IBZUENVKBNAULD-BHPFVRFFSA-N 1 2 408.593 2.585 20 30 HFEDLO C#CCn1ccc(CN(CCOC)C(=O)c2cccc(CNc3cc[nH+]c(C)n3)c2)n1 ZINC000790104915 1077950884 /nfs/dbraw/zinc/95/08/84/1077950884.db2.gz LSPLDIWARLENNX-UHFFFAOYSA-N 1 2 418.501 2.516 20 30 HFEDLO COC(=O)[C@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Oc2ccc(CC#N)cc2)cc1 ZINC000807285801 1080446805 /nfs/dbraw/zinc/44/68/05/1080446805.db2.gz ZRFJOYWKLHGXOX-FQEVSTJZSA-N 1 2 404.426 2.713 20 30 HFEDLO CCc1nc(C#N)c(C#N)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164679412 719530840 /nfs/dbraw/zinc/53/08/40/719530840.db2.gz ZWXMQGJOOXIPQV-UHFFFAOYSA-N 1 2 420.492 2.793 20 30 HFEDLO CCc1nc(C#N)c(C#N)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164679412 719530858 /nfs/dbraw/zinc/53/08/58/719530858.db2.gz ZWXMQGJOOXIPQV-UHFFFAOYSA-N 1 2 420.492 2.793 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c[nH+]2)c1 ZINC000793119380 1078084583 /nfs/dbraw/zinc/08/45/83/1078084583.db2.gz XMGUZFWOVQXSAQ-PTGBLXJZSA-N 1 2 403.508 2.574 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)CCc2c[nH+]c[nH]2)c1 ZINC000793119380 1078084589 /nfs/dbraw/zinc/08/45/89/1078084589.db2.gz XMGUZFWOVQXSAQ-PTGBLXJZSA-N 1 2 403.508 2.574 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790758742 1078112346 /nfs/dbraw/zinc/11/23/46/1078112346.db2.gz DXUKYXFGZWJFDE-INIZCTEOSA-N 1 2 420.560 2.931 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790758742 1078112350 /nfs/dbraw/zinc/11/23/50/1078112350.db2.gz DXUKYXFGZWJFDE-INIZCTEOSA-N 1 2 420.560 2.931 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(C2CC=CC2)C1=O ZINC000790733666 1078119160 /nfs/dbraw/zinc/11/91/60/1078119160.db2.gz UZGAFJKJYWXCMX-MRXNPFEDSA-N 1 2 406.577 2.856 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C2CC=CC2)C1=O ZINC000790733666 1078119162 /nfs/dbraw/zinc/11/91/62/1078119162.db2.gz UZGAFJKJYWXCMX-MRXNPFEDSA-N 1 2 406.577 2.856 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@@H+]([C@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696119 1078271527 /nfs/dbraw/zinc/27/15/27/1078271527.db2.gz DXXQRNKEEVDQGT-SFTDATJTSA-N 1 2 412.449 2.892 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@H+]([C@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696119 1078271532 /nfs/dbraw/zinc/27/15/32/1078271532.db2.gz DXXQRNKEEVDQGT-SFTDATJTSA-N 1 2 412.449 2.892 20 30 HFEDLO C=CCCCS(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)c(Br)c1 ZINC000794031791 1078369727 /nfs/dbraw/zinc/36/97/27/1078369727.db2.gz CNABLZVYLDEEGC-UHFFFAOYSA-N 1 2 402.358 2.909 20 30 HFEDLO C#CCNc1nc(N(C)[C@H](C)c2ccccn2)nc(N(C)[C@H](C)c2ccccn2)[nH+]1 ZINC000804387759 1078446717 /nfs/dbraw/zinc/44/67/17/1078446717.db2.gz FLKGSJLKDRJJPT-IAGOWNOFSA-N 1 2 402.506 2.523 20 30 HFEDLO C#CCNc1nc(N(C)[C@H](C)c2ccccn2)[nH+]c(N(C)[C@H](C)c2ccccn2)n1 ZINC000804387759 1078446721 /nfs/dbraw/zinc/44/67/21/1078446721.db2.gz FLKGSJLKDRJJPT-IAGOWNOFSA-N 1 2 402.506 2.523 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)C2)CC1 ZINC000804833812 1078673360 /nfs/dbraw/zinc/67/33/60/1078673360.db2.gz MANNDLQVUCBGMN-QGZVFWFLSA-N 1 2 401.467 2.598 20 30 HFEDLO C#C[C@@H](NC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1)c1ccc(Cl)cc1F ZINC000804977316 1078812741 /nfs/dbraw/zinc/81/27/41/1078812741.db2.gz PGYXUYWFPGEKFM-MJGOQNOKSA-N 1 2 411.930 2.661 20 30 HFEDLO C=CC[C@@H](NC(=O)C(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1)c1ccncc1 ZINC000805807634 1079282790 /nfs/dbraw/zinc/28/27/90/1079282790.db2.gz LLDRCUUGJPAPHE-JOCHJYFZSA-N 1 2 421.545 2.666 20 30 HFEDLO CCc1c(C(O)=CONC(=[NH2+])c2cccnc2N2CCCCC2)[nH]c(C)c1C(C)=O ZINC000746694561 1076860950 /nfs/dbraw/zinc/86/09/50/1076860950.db2.gz REESLQXDZLSMDX-UHFFFAOYSA-N 1 2 411.506 2.993 20 30 HFEDLO C#CCn1ccc(CN(CCOC)C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)n1 ZINC000788534147 1077205117 /nfs/dbraw/zinc/20/51/17/1077205117.db2.gz PMNQAZJQDOHAJF-UHFFFAOYSA-N 1 2 416.551 2.639 20 30 HFEDLO C#CCn1ccc(CN(CC)CC(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)n1 ZINC000789329916 1077522868 /nfs/dbraw/zinc/52/28/68/1077522868.db2.gz QHTRJZICXFMSLX-UHFFFAOYSA-N 1 2 414.579 2.665 20 30 HFEDLO Cn1cc([C@H]2CN(C(=O)c3cccc(COc4ccc(C#N)cc4)c3)CC[NH2+]2)cn1 ZINC001170102164 1077526325 /nfs/dbraw/zinc/52/63/25/1077526325.db2.gz MWINVHSHIPWHPS-JOCHJYFZSA-N 1 2 401.470 2.657 20 30 HFEDLO Cc1ccc(F)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790017069 1077915053 /nfs/dbraw/zinc/91/50/53/1077915053.db2.gz XXWYADOXHQVKME-XYPHTWIQSA-N 1 2 406.527 2.542 20 30 HFEDLO Cc1ccc(F)c(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790017069 1077915055 /nfs/dbraw/zinc/91/50/55/1077915055.db2.gz XXWYADOXHQVKME-XYPHTWIQSA-N 1 2 406.527 2.542 20 30 HFEDLO Cn1c[nH+]cc1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2C)c1 ZINC000793118934 1078084045 /nfs/dbraw/zinc/08/40/45/1078084045.db2.gz UWPKKYKSNIEGQI-NMWGTECJSA-N 1 2 417.535 2.584 20 30 HFEDLO COc1ccc(-c2nn(CCC#N)cc2C(=O)OCCc2c[nH+]cn2C)cc1[N+](=O)[O-] ZINC000793250998 1078110795 /nfs/dbraw/zinc/11/07/95/1078110795.db2.gz NOBOTJCADSIUOA-UHFFFAOYSA-N 1 2 424.417 2.514 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C2CC[NH+](CC3CC3)CC2)C1=O ZINC000790739440 1078120261 /nfs/dbraw/zinc/12/02/61/1078120261.db2.gz ZNCRIJQCQGPXHE-MRXNPFEDSA-N 1 2 406.577 2.690 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C2CC[NH+](CC3CC3)CC2)C1=O ZINC000790739440 1078120266 /nfs/dbraw/zinc/12/02/66/1078120266.db2.gz ZNCRIJQCQGPXHE-MRXNPFEDSA-N 1 2 406.577 2.690 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(CC(F)(F)F)C1=O ZINC000790739016 1078120583 /nfs/dbraw/zinc/12/05/83/1078120583.db2.gz WLBRNIAFQJAMTL-GFCCVEGCSA-N 1 2 422.498 2.700 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(CC(F)(F)F)C1=O ZINC000790739016 1078120586 /nfs/dbraw/zinc/12/05/86/1078120586.db2.gz WLBRNIAFQJAMTL-GFCCVEGCSA-N 1 2 422.498 2.700 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@@H]2CC[N@@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746968 1078123939 /nfs/dbraw/zinc/12/39/39/1078123939.db2.gz BYKITNGMZVHSQU-BBWFWOEESA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@@H]2CC[N@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746968 1078123941 /nfs/dbraw/zinc/12/39/41/1078123941.db2.gz BYKITNGMZVHSQU-BBWFWOEESA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@@H]2CC[N@@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746968 1078123944 /nfs/dbraw/zinc/12/39/44/1078123944.db2.gz BYKITNGMZVHSQU-BBWFWOEESA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@@H]2CC[N@H+]3CCC[C@H]3C2)C1=O)NC1CC1 ZINC000790746968 1078123945 /nfs/dbraw/zinc/12/39/45/1078123945.db2.gz BYKITNGMZVHSQU-BBWFWOEESA-N 1 2 418.588 2.975 20 30 HFEDLO CN(C[C@H]1CC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1)C(=O)OC(C)(C)C ZINC000793498192 1078203109 /nfs/dbraw/zinc/20/31/09/1078203109.db2.gz KYQOCHYVAHPIPA-MRXNPFEDSA-N 1 2 400.523 2.745 20 30 HFEDLO CN(C[C@H]1CC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1)C(=O)OC(C)(C)C ZINC000793498192 1078203112 /nfs/dbraw/zinc/20/31/12/1078203112.db2.gz KYQOCHYVAHPIPA-MRXNPFEDSA-N 1 2 400.523 2.745 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812324 1079286400 /nfs/dbraw/zinc/28/64/00/1079286400.db2.gz UXHJZVFPIFWYBY-XUVXKRRUSA-N 1 2 414.456 2.655 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812324 1079286405 /nfs/dbraw/zinc/28/64/05/1079286405.db2.gz UXHJZVFPIFWYBY-XUVXKRRUSA-N 1 2 414.456 2.655 20 30 HFEDLO O=C(OCCC#Cc1ccc(C[NH+]2CCOCC2)cc1)c1ccc2oc(=O)[nH]c2c1 ZINC000805898724 1079325841 /nfs/dbraw/zinc/32/58/41/1079325841.db2.gz VVFDESXBZZLXIA-UHFFFAOYSA-N 1 2 406.438 2.964 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000806184654 1079477987 /nfs/dbraw/zinc/47/79/87/1079477987.db2.gz JURNBIUFMUWNAI-HXUWFJFHSA-N 1 2 404.514 2.830 20 30 HFEDLO Cc1nn(C)c(N2CC[NH+](Cc3cc(C)cc(Br)c3O)CC2)c1C#N ZINC000788270064 1077094074 /nfs/dbraw/zinc/09/40/74/1077094074.db2.gz OOXYWVHVTYACLY-UHFFFAOYSA-N 1 2 404.312 2.699 20 30 HFEDLO COc1ccc(Br)c(CN[NH+]=Cc2cnc(N3CCOCC3)s2)c1 ZINC000788731780 1077284719 /nfs/dbraw/zinc/28/47/19/1077284719.db2.gz QKJVLDBRTMOGAM-UHFFFAOYSA-N 1 2 411.325 2.875 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@@H]2CC[N@H+](C)[C@H]2c2ccc(F)c(F)c2)n1 ZINC000789148443 1077434865 /nfs/dbraw/zinc/43/48/65/1077434865.db2.gz YADYMNGYWVAWBX-UXHICEINSA-N 1 2 401.461 2.771 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@@H]2CC[N@@H+](C)[C@H]2c2ccc(F)c(F)c2)n1 ZINC000789148443 1077434867 /nfs/dbraw/zinc/43/48/67/1077434867.db2.gz YADYMNGYWVAWBX-UXHICEINSA-N 1 2 401.461 2.771 20 30 HFEDLO C#CCn1ccc(C[N@H+](CCOC)CCc2nc3sc4c(c3c(N)n2)CCCC4)n1 ZINC000789322245 1077518567 /nfs/dbraw/zinc/51/85/67/1077518567.db2.gz FATOIPDRYKFUMP-UHFFFAOYSA-N 1 2 424.574 2.673 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CCOC)CCc2nc3sc4c(c3c(N)n2)CCCC4)n1 ZINC000789322245 1077518569 /nfs/dbraw/zinc/51/85/69/1077518569.db2.gz FATOIPDRYKFUMP-UHFFFAOYSA-N 1 2 424.574 2.673 20 30 HFEDLO NC(=[NH+]OC[C@H]1CCCS(=O)(=O)C1)c1ccc(COc2ccccc2F)cc1 ZINC000789589723 1077672807 /nfs/dbraw/zinc/67/28/07/1077672807.db2.gz GJTRYIXTUJPAPO-MRXNPFEDSA-N 1 2 406.479 2.866 20 30 HFEDLO COc1ccc(OC)c2c1C[N@H+](Cc1cn(CCC#N)nc1-c1ccncc1)C[C@@H]2O ZINC000789724760 1077760677 /nfs/dbraw/zinc/76/06/77/1077760677.db2.gz XOYJZWWUWQALQE-IBGZPJMESA-N 1 2 419.485 2.925 20 30 HFEDLO COc1ccc(OC)c2c1C[N@@H+](Cc1cn(CCC#N)nc1-c1ccncc1)C[C@@H]2O ZINC000789724760 1077760683 /nfs/dbraw/zinc/76/06/83/1077760683.db2.gz XOYJZWWUWQALQE-IBGZPJMESA-N 1 2 419.485 2.925 20 30 HFEDLO C#CCn1ccc(CN(CCOC)Cc2c[nH+]c3c(C)cc(Br)cn23)n1 ZINC000789761375 1077765466 /nfs/dbraw/zinc/76/54/66/1077765466.db2.gz AFELLTMGLXTJFA-UHFFFAOYSA-N 1 2 416.323 2.884 20 30 HFEDLO CC(C[NH+]1Cc2ccccc2C1)N=Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1 ZINC000792628782 1077939585 /nfs/dbraw/zinc/93/95/85/1077939585.db2.gz AGEAGJUHRXTFRV-UHFFFAOYSA-N 1 2 401.536 2.962 20 30 HFEDLO CC(C)n1ncc2c1C[C@H](N1CC(=O)C(=C3N(C)c4ccccc4N3C)C1=[NH2+])CC2 ZINC000790103885 1077949921 /nfs/dbraw/zinc/94/99/21/1077949921.db2.gz NELBPJTWFDYRRD-MRXNPFEDSA-N 1 2 404.518 2.981 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(C(=O)Nc3ccc(F)cc3C#N)C2)CC1 ZINC000806334294 1079604349 /nfs/dbraw/zinc/60/43/49/1079604349.db2.gz DDFVGZBQWTYOPP-KRWDZBQOSA-N 1 2 417.485 2.856 20 30 HFEDLO O=C(C#Cc1ccccc1)N1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1 ZINC000747354906 1080009247 /nfs/dbraw/zinc/00/92/47/1080009247.db2.gz WRYKMPLUGJUJIT-UHFFFAOYSA-N 1 2 406.511 2.927 20 30 HFEDLO COC(=O)[C@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Sc2ccccc2C#N)cc1 ZINC000807282943 1080442296 /nfs/dbraw/zinc/44/22/96/1080442296.db2.gz SZZCEOIVWCTDDJ-SFHVURJKSA-N 1 2 406.467 2.878 20 30 HFEDLO COC(=O)[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Oc2ccc(CC#N)cc2)cc1 ZINC000807285807 1080446889 /nfs/dbraw/zinc/44/68/89/1080446889.db2.gz ZRFJOYWKLHGXOX-HXUWFJFHSA-N 1 2 404.426 2.713 20 30 HFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncccc1C#C[Si](C)(C)C ZINC001164705618 719861102 /nfs/dbraw/zinc/86/11/02/719861102.db2.gz UWEUNZLYATWVEP-KNQAVFIVSA-N 1 2 415.610 2.543 20 30 HFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cc(C#C[Si](C)(C)C)ccn1 ZINC001164705666 719877667 /nfs/dbraw/zinc/87/76/67/719877667.db2.gz NOEBUOVWXJNFCD-KNQAVFIVSA-N 1 2 415.610 2.543 20 30 HFEDLO N#Cc1cc2c(nc1N1CCC3(CC1)C(=O)NCC[N@@H+]3Cc1ccccc1)CCCC2 ZINC001164946754 721978369 /nfs/dbraw/zinc/97/83/69/721978369.db2.gz KMLHOLMPYXVKCD-UHFFFAOYSA-N 1 2 415.541 2.803 20 30 HFEDLO N#Cc1cc2c(nc1N1CCC3(CC1)C(=O)NCC[N@H+]3Cc1ccccc1)CCCC2 ZINC001164946754 721978370 /nfs/dbraw/zinc/97/83/70/721978370.db2.gz KMLHOLMPYXVKCD-UHFFFAOYSA-N 1 2 415.541 2.803 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(Cc2ccccc2)C1=O ZINC000790738732 1078120978 /nfs/dbraw/zinc/12/09/78/1078120978.db2.gz SUNBRIXVMJPAQU-QGZVFWFLSA-N 1 2 416.572 2.948 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(Cc2ccccc2)C1=O ZINC000790738732 1078120979 /nfs/dbraw/zinc/12/09/79/1078120979.db2.gz SUNBRIXVMJPAQU-QGZVFWFLSA-N 1 2 416.572 2.948 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N(C2CC[NH+](C3CC3)CC2)C1=O)NC1CC1 ZINC000790742253 1078121950 /nfs/dbraw/zinc/12/19/50/1078121950.db2.gz MCBWPFRBJCFZFU-KRWDZBQOSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N(C2CC[NH+](C3CC3)CC2)C1=O)NC1CC1 ZINC000790742253 1078121954 /nfs/dbraw/zinc/12/19/54/1078121954.db2.gz MCBWPFRBJCFZFU-KRWDZBQOSA-N 1 2 418.588 2.975 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@]2(CC[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)C1 ZINC000793511405 1078195330 /nfs/dbraw/zinc/19/53/30/1078195330.db2.gz JSRZRTNOOJYNTB-QHCPKHFHSA-N 1 2 412.534 2.889 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@]2(CC[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)C1 ZINC000793511405 1078195331 /nfs/dbraw/zinc/19/53/31/1078195331.db2.gz JSRZRTNOOJYNTB-QHCPKHFHSA-N 1 2 412.534 2.889 20 30 HFEDLO CC[C@]1(c2ccc(C)cc2)CC(=O)N(C[N@@H+]2CC[C@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590306 1078216754 /nfs/dbraw/zinc/21/67/54/1078216754.db2.gz LGMMGEZEZUGJDR-GBXCKJPGSA-N 1 2 418.497 2.779 20 30 HFEDLO CC[C@]1(c2ccc(C)cc2)CC(=O)N(C[N@H+]2CC[C@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590306 1078216755 /nfs/dbraw/zinc/21/67/55/1078216755.db2.gz LGMMGEZEZUGJDR-GBXCKJPGSA-N 1 2 418.497 2.779 20 30 HFEDLO C#C[C@@H](NC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1)c1ccc(Cl)cc1F ZINC000804977314 1078812758 /nfs/dbraw/zinc/81/27/58/1078812758.db2.gz PGYXUYWFPGEKFM-IEBWSBKVSA-N 1 2 411.930 2.661 20 30 HFEDLO Cn1cc(C#N)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(Br)c1 ZINC000787384871 1076803446 /nfs/dbraw/zinc/80/34/46/1076803446.db2.gz XJSNCZVHOCABLK-UHFFFAOYSA-N 1 2 402.296 2.663 20 30 HFEDLO Cc1onc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)c(Br)c2)c1C#N ZINC000787669255 1076905175 /nfs/dbraw/zinc/90/51/75/1076905175.db2.gz XFSBYYNNDLJBKJ-UHFFFAOYSA-N 1 2 418.295 2.550 20 30 HFEDLO Cc1nn(C)c(N2CC[NH+](Cc3cc(=O)oc4cc5c(cc34)CCC5)CC2)c1C#N ZINC000788274163 1077095530 /nfs/dbraw/zinc/09/55/30/1077095530.db2.gz GBJQVBFJOWJPSC-UHFFFAOYSA-N 1 2 403.486 2.518 20 30 HFEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(O[C@H](C)c3ccccc3)cc2)CC1 ZINC000788503368 1077184497 /nfs/dbraw/zinc/18/44/97/1077184497.db2.gz GPLFVDYIYIHKAS-HXUWFJFHSA-N 1 2 419.525 2.724 20 30 HFEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(O[C@H](C)c3ccccc3)cc2)CC1 ZINC000788503368 1077184503 /nfs/dbraw/zinc/18/45/03/1077184503.db2.gz GPLFVDYIYIHKAS-HXUWFJFHSA-N 1 2 419.525 2.724 20 30 HFEDLO C[C@@]12CC[N@H+](CN3CC(=O)N(Cc4ccccc4C#N)C3=O)C[C@@H]1C2(Cl)Cl ZINC000789480390 1077587329 /nfs/dbraw/zinc/58/73/29/1077587329.db2.gz MOTTVXCRFZHECX-MAUKXSAKSA-N 1 2 407.301 2.796 20 30 HFEDLO C[C@@]12CC[N@@H+](CN3CC(=O)N(Cc4ccccc4C#N)C3=O)C[C@@H]1C2(Cl)Cl ZINC000789480390 1077587331 /nfs/dbraw/zinc/58/73/31/1077587331.db2.gz MOTTVXCRFZHECX-MAUKXSAKSA-N 1 2 407.301 2.796 20 30 HFEDLO C[C@@H](ON=C(N)c1ccc(C[NH+]2CCOCC2)cc1)c1noc(-c2ccccc2)n1 ZINC000789592511 1077700793 /nfs/dbraw/zinc/70/07/93/1077700793.db2.gz VZQNVUFBIXQSDW-MRXNPFEDSA-N 1 2 407.474 2.967 20 30 HFEDLO N#Cc1ccccc1Oc1ccc(NC(=O)C(=O)Nc2nc(Cl)cc(NN)[nH+]2)cc1 ZINC000789599164 1077703572 /nfs/dbraw/zinc/70/35/72/1077703572.db2.gz CMLLUDZPAHKVLA-UHFFFAOYSA-N 1 2 423.820 2.657 20 30 HFEDLO CC[NH+](CC)CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2F)c1 ZINC000789750447 1077781813 /nfs/dbraw/zinc/78/18/13/1077781813.db2.gz RNSOJXYXGKRAAQ-UHFFFAOYSA-N 1 2 419.478 2.997 20 30 HFEDLO COc1ccc(CNC(=O)c2cccc(NC(=O)CCn3cc[nH+]c3)c2)cc1C#N ZINC000747066540 1077794373 /nfs/dbraw/zinc/79/43/73/1077794373.db2.gz ZWDKZCYLKMTWIP-UHFFFAOYSA-N 1 2 403.442 2.722 20 30 HFEDLO Cc1ccc(C)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790003435 1077899592 /nfs/dbraw/zinc/89/95/92/1077899592.db2.gz XSJGGXJHCMKVHX-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO Cc1ccc(C)c(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790003435 1077899611 /nfs/dbraw/zinc/89/96/11/1077899611.db2.gz XSJGGXJHCMKVHX-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO C=CCOC[C@H]1c2nnn(CC)c2CC[N@@H+]1[C@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334398 1077946547 /nfs/dbraw/zinc/94/65/47/1077946547.db2.gz DBKBTUGQHPWUPB-QRWLVFNGSA-N 1 2 415.494 2.948 20 30 HFEDLO C=CCOC[C@H]1c2nnn(CC)c2CC[N@H+]1[C@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334398 1077946550 /nfs/dbraw/zinc/94/65/50/1077946550.db2.gz DBKBTUGQHPWUPB-QRWLVFNGSA-N 1 2 415.494 2.948 20 30 HFEDLO N#CC1(c2ccccc2)CCC([N@@H+]2CCn3cc(CN4CCOCC4)nc3C2)CC1 ZINC001170381756 1077963865 /nfs/dbraw/zinc/96/38/65/1077963865.db2.gz XZSBMUAXELJOEI-UHFFFAOYSA-N 1 2 405.546 2.935 20 30 HFEDLO N#CC1(c2ccccc2)CCC([N@H+]2CCn3cc(CN4CCOCC4)nc3C2)CC1 ZINC001170381756 1077963867 /nfs/dbraw/zinc/96/38/67/1077963867.db2.gz XZSBMUAXELJOEI-UHFFFAOYSA-N 1 2 405.546 2.935 20 30 HFEDLO C#CCN(Cc1ccccc1)C(=O)NCc1ccccc1OCC[NH+]1CCOCC1 ZINC000806620112 1079859707 /nfs/dbraw/zinc/85/97/07/1079859707.db2.gz OVASJPLDZODPDY-UHFFFAOYSA-N 1 2 407.514 2.743 20 30 HFEDLO COC(=O)[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Sc2ccccc2C#N)cc1 ZINC000807282942 1080441654 /nfs/dbraw/zinc/44/16/54/1080441654.db2.gz SZZCEOIVWCTDDJ-GOSISDBHSA-N 1 2 406.467 2.878 20 30 HFEDLO N#CCc1cnc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c(Cl)c1 ZINC001164949331 721980027 /nfs/dbraw/zinc/98/00/27/721980027.db2.gz OSNMKGGDUBULOQ-UHFFFAOYSA-N 1 2 409.921 2.772 20 30 HFEDLO N#CCc1cnc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c(Cl)c1 ZINC001164949331 721980031 /nfs/dbraw/zinc/98/00/31/721980031.db2.gz OSNMKGGDUBULOQ-UHFFFAOYSA-N 1 2 409.921 2.772 20 30 HFEDLO C#C[C@@H](C)NC(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccc(I)cc1 ZINC000793060764 1078069268 /nfs/dbraw/zinc/06/92/68/1078069268.db2.gz DGGWSVMCLKRZBT-CJNGLKHVSA-N 1 2 411.287 2.577 20 30 HFEDLO C#C[C@@H](C)NC(=O)NC[C@@H]1CCC[N@H+]1Cc1ccc(I)cc1 ZINC000793060764 1078069273 /nfs/dbraw/zinc/06/92/73/1078069273.db2.gz DGGWSVMCLKRZBT-CJNGLKHVSA-N 1 2 411.287 2.577 20 30 HFEDLO N#Cc1c(=O)n(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCCCC3)CC2)cc2c1CCCC2 ZINC000793512888 1078195493 /nfs/dbraw/zinc/19/54/93/1078195493.db2.gz WFBCVHRMXXOTTI-OAQYLSRUSA-N 1 2 408.546 2.671 20 30 HFEDLO C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(C#N)c(F)c3)cc2Cl)CC1 ZINC000794016534 1078361636 /nfs/dbraw/zinc/36/16/36/1078361636.db2.gz AVLNPKAGTPPVAQ-UHFFFAOYSA-N 1 2 408.886 2.903 20 30 HFEDLO N#Cc1ccc(C[N@H+]2CCCN(C(=O)CSc3n[nH]c(=S)s3)CC2)cc1 ZINC000747201436 1078670083 /nfs/dbraw/zinc/67/00/83/1078670083.db2.gz CXUOZWJUMCTPFG-UHFFFAOYSA-N 1 2 405.574 2.525 20 30 HFEDLO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)CSc3n[nH]c(=S)s3)CC2)cc1 ZINC000747201436 1078670086 /nfs/dbraw/zinc/67/00/86/1078670086.db2.gz CXUOZWJUMCTPFG-UHFFFAOYSA-N 1 2 405.574 2.525 20 30 HFEDLO N#Cc1cccc(OC2CC[NH+](CN3C(=O)C[C@@H](Cc4ccccc4)C3=O)CC2)c1 ZINC000788772533 1077281527 /nfs/dbraw/zinc/28/15/27/1077281527.db2.gz RFKVJFIQXZJMED-HXUWFJFHSA-N 1 2 403.482 2.977 20 30 HFEDLO C#CC[N@H+](Cc1ccccc1)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC001170096722 1077395682 /nfs/dbraw/zinc/39/56/82/1077395682.db2.gz ZVOHENYIMYIXSK-GOSISDBHSA-N 1 2 413.543 2.836 20 30 HFEDLO C#CC[N@@H+](Cc1ccccc1)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC001170096722 1077395688 /nfs/dbraw/zinc/39/56/88/1077395688.db2.gz ZVOHENYIMYIXSK-GOSISDBHSA-N 1 2 413.543 2.836 20 30 HFEDLO C[C@H](CN(C)C(=O)OC(C)(C)C)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000746818464 1077571698 /nfs/dbraw/zinc/57/16/98/1077571698.db2.gz CKLTUILIAITUTM-QGZVFWFLSA-N 1 2 400.523 2.705 20 30 HFEDLO C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCC(c2[nH+]cc3n2CCCC3)CC1 ZINC000789797258 1077802633 /nfs/dbraw/zinc/80/26/33/1077802633.db2.gz RXQAVMWWPAIEHW-MRXNPFEDSA-N 1 2 421.501 2.855 20 30 HFEDLO C[C@H](C#N)N(C(=O)C[N@H+](CCNC(=O)OC(C)(C)C)Cc1ccccc1)C1CC1 ZINC001130671275 1079821029 /nfs/dbraw/zinc/82/10/29/1079821029.db2.gz DKNVQYWHZGQKTE-QGZVFWFLSA-N 1 2 400.523 2.916 20 30 HFEDLO C[C@H](C#N)N(C(=O)C[N@@H+](CCNC(=O)OC(C)(C)C)Cc1ccccc1)C1CC1 ZINC001130671275 1079821042 /nfs/dbraw/zinc/82/10/42/1079821042.db2.gz DKNVQYWHZGQKTE-QGZVFWFLSA-N 1 2 400.523 2.916 20 30 HFEDLO C#C[C@@H](NC(=O)N(CCn1cc[nH+]c1)Cc1ccc(Br)o1)[C@H]1CCCO1 ZINC000807138872 1080299159 /nfs/dbraw/zinc/29/91/59/1080299159.db2.gz KXIPYXLNDRTBLD-HZPDHXFCSA-N 1 2 421.295 2.631 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1nc(Cl)ccc1C#N)C2 ZINC001165011759 721705287 /nfs/dbraw/zinc/70/52/87/721705287.db2.gz YARIWVOWHRAJEN-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1nc(Cl)ccc1C#N)C2 ZINC001165011759 721705296 /nfs/dbraw/zinc/70/52/96/721705296.db2.gz YARIWVOWHRAJEN-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO Cc1nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c(Cl)cc1C#N ZINC001164946432 721981345 /nfs/dbraw/zinc/98/13/45/721981345.db2.gz FOSFUXISTBKPBA-UHFFFAOYSA-N 1 2 409.921 2.886 20 30 HFEDLO Cc1nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c(Cl)cc1C#N ZINC001164946432 721981349 /nfs/dbraw/zinc/98/13/49/721981349.db2.gz FOSFUXISTBKPBA-UHFFFAOYSA-N 1 2 409.921 2.886 20 30 HFEDLO C#C[C@@H](C)NC(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(I)cc1 ZINC000793060765 1078069344 /nfs/dbraw/zinc/06/93/44/1078069344.db2.gz DGGWSVMCLKRZBT-CZUORRHYSA-N 1 2 411.287 2.577 20 30 HFEDLO C#C[C@@H](C)NC(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(I)cc1 ZINC000793060765 1078069348 /nfs/dbraw/zinc/06/93/48/1078069348.db2.gz DGGWSVMCLKRZBT-CZUORRHYSA-N 1 2 411.287 2.577 20 30 HFEDLO Cn1c[nH+]cc1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1 ZINC000793118931 1078083906 /nfs/dbraw/zinc/08/39/06/1078083906.db2.gz UWPKKYKSNIEGQI-FCDQGJHFSA-N 1 2 417.535 2.584 20 30 HFEDLO CCN(CCO)c1ccc(C=[NH+]Nc2ccccc2S(=O)(=O)N(C)C)c(C)c1 ZINC000793197334 1078098871 /nfs/dbraw/zinc/09/88/71/1078098871.db2.gz SDBUEXPLIXYKRR-UHFFFAOYSA-N 1 2 404.536 2.510 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(CC2(C3CC3)CC2)C1=O ZINC000790757857 1078112024 /nfs/dbraw/zinc/11/20/24/1078112024.db2.gz MRIMQKPQIHNSCD-MRXNPFEDSA-N 1 2 420.604 2.938 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(CC2(C3CC3)CC2)C1=O ZINC000790757857 1078112028 /nfs/dbraw/zinc/11/20/28/1078112028.db2.gz MRIMQKPQIHNSCD-MRXNPFEDSA-N 1 2 420.604 2.938 20 30 HFEDLO C=CC[C@]1(C(=O)N2CCN(c3cc[nH+]c(C)n3)CC2)CCCN1C(=O)OC(C)(C)C ZINC000790890087 1078172969 /nfs/dbraw/zinc/17/29/69/1078172969.db2.gz UNTXNPDVMJOSIG-JOCHJYFZSA-N 1 2 415.538 2.779 20 30 HFEDLO COc1ccc(F)cc1C[NH+]1CCN(Cn2cc3c(c(C#N)c2=O)CCCC3)CC1 ZINC000793484504 1078190012 /nfs/dbraw/zinc/19/00/12/1078190012.db2.gz SJTONTLRFVPHNQ-UHFFFAOYSA-N 1 2 410.493 2.522 20 30 HFEDLO N#Cc1c(=O)n(C[N@H+]2CCC[C@H](CNC(=O)c3ccccc3)C2)cc2c1CCCC2 ZINC000793503722 1078204649 /nfs/dbraw/zinc/20/46/49/1078204649.db2.gz KBTNICVSZBBOQH-GOSISDBHSA-N 1 2 404.514 2.698 20 30 HFEDLO N#Cc1c(=O)n(C[N@@H+]2CCC[C@H](CNC(=O)c3ccccc3)C2)cc2c1CCCC2 ZINC000793503722 1078204652 /nfs/dbraw/zinc/20/46/52/1078204652.db2.gz KBTNICVSZBBOQH-GOSISDBHSA-N 1 2 404.514 2.698 20 30 HFEDLO Cc1[nH+]c2cc(F)c(F)cc2n1CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N ZINC000793616821 1078228918 /nfs/dbraw/zinc/22/89/18/1078228918.db2.gz DTCKGOSLFHCWTC-CYBMUJFWSA-N 1 2 419.432 2.594 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+]([C@@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696112 1078271584 /nfs/dbraw/zinc/27/15/84/1078271584.db2.gz DXXQRNKEEVDQGT-NHCUHLMSSA-N 1 2 412.449 2.892 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@H+]([C@@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696112 1078271587 /nfs/dbraw/zinc/27/15/87/1078271587.db2.gz DXXQRNKEEVDQGT-NHCUHLMSSA-N 1 2 412.449 2.892 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@H]([N@@H+]3CC[C@@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707800 1078277259 /nfs/dbraw/zinc/27/72/59/1078277259.db2.gz WESSXLWNYAJTDI-AEFFLSMTSA-N 1 2 410.861 2.700 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@H]([N@H+]3CC[C@@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707800 1078277265 /nfs/dbraw/zinc/27/72/65/1078277265.db2.gz WESSXLWNYAJTDI-AEFFLSMTSA-N 1 2 410.861 2.700 20 30 HFEDLO C[NH+]1CCN(c2ccc(NC(=O)c3cnccc3C#N)cc2Br)CC1 ZINC000805200404 1078953064 /nfs/dbraw/zinc/95/30/64/1078953064.db2.gz BFLMFXZOTXZIQX-UHFFFAOYSA-N 1 2 400.280 2.720 20 30 HFEDLO C#CC[NH+]1CCC(C(=O)NCC[C@@H]2C(=O)N(Cc3ccccc3C)N=C2CC)CC1 ZINC000788214370 1077081012 /nfs/dbraw/zinc/08/10/12/1077081012.db2.gz HLIYYHCBABBPMP-NRFANRHFSA-N 1 2 408.546 2.571 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+](CCC(=O)Nc2ncccc2OCCCC#N)CC1 ZINC000792126528 1077715216 /nfs/dbraw/zinc/71/52/16/1077715216.db2.gz GBNZBNMBHQUPCT-UHFFFAOYSA-N 1 2 417.510 2.645 20 30 HFEDLO Cc1ccc(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1F ZINC000790012461 1077912366 /nfs/dbraw/zinc/91/23/66/1077912366.db2.gz UTVSUQKISJNTGS-OLMNPRSZSA-N 1 2 420.554 2.932 20 30 HFEDLO Cc1ccc(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)cc1F ZINC000790012461 1077912370 /nfs/dbraw/zinc/91/23/70/1077912370.db2.gz UTVSUQKISJNTGS-OLMNPRSZSA-N 1 2 420.554 2.932 20 30 HFEDLO Cc1cc(C)cc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790012890 1077913142 /nfs/dbraw/zinc/91/31/42/1077913142.db2.gz YSGGNTUZUXZDHB-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO Cc1cc(C)cc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790012890 1077913145 /nfs/dbraw/zinc/91/31/45/1077913145.db2.gz YSGGNTUZUXZDHB-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@@H+]1C[C@H](O)COc1ccc(CC#N)cc1)C(=O)OC(C)(C)C ZINC000792914356 1078024547 /nfs/dbraw/zinc/02/45/47/1078024547.db2.gz FNUGKLRYFMXIMQ-FHWLQOOXSA-N 1 2 421.513 2.772 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@H+]1C[C@H](O)COc1ccc(CC#N)cc1)C(=O)OC(C)(C)C ZINC000792914356 1078024552 /nfs/dbraw/zinc/02/45/52/1078024552.db2.gz FNUGKLRYFMXIMQ-FHWLQOOXSA-N 1 2 421.513 2.772 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(C(=O)Nc3ccc(F)c(C#N)c3)C2)CC1 ZINC000806257125 1079524423 /nfs/dbraw/zinc/52/44/23/1079524423.db2.gz XAPGWLRVWMNQRB-QGZVFWFLSA-N 1 2 417.485 2.856 20 30 HFEDLO COC(=O)[C@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Oc2ccc(C#N)cc2C)cc1 ZINC000807284339 1080445642 /nfs/dbraw/zinc/44/56/42/1080445642.db2.gz LFISOQJEVJFAMK-IBGZPJMESA-N 1 2 404.426 2.827 20 30 HFEDLO C=CCOc1ccc(CNC(=O)N2CC[N@@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000807416166 1080615747 /nfs/dbraw/zinc/61/57/47/1080615747.db2.gz VZGVVEOAKDHKQS-SFHVURJKSA-N 1 2 418.538 2.602 20 30 HFEDLO C=CCOc1ccc(CNC(=O)N2CC[N@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000807416166 1080615751 /nfs/dbraw/zinc/61/57/51/1080615751.db2.gz VZGVVEOAKDHKQS-SFHVURJKSA-N 1 2 418.538 2.602 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(Cl)nc(C#N)c1)C2 ZINC001165011702 721702296 /nfs/dbraw/zinc/70/22/96/721702296.db2.gz WHZMSAUQOONRNE-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(Cl)nc(C#N)c1)C2 ZINC001165011702 721702299 /nfs/dbraw/zinc/70/22/99/721702299.db2.gz WHZMSAUQOONRNE-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO Cn1ccc(CN2CCOCC23CCN(c2[nH+]ccc4ccc(C#N)cc42)CC3)n1 ZINC001164933212 721904502 /nfs/dbraw/zinc/90/45/02/721904502.db2.gz JGDDQXRXSFVMRC-UHFFFAOYSA-N 1 2 402.502 2.711 20 30 HFEDLO N#CC1(c2ccc(N3CCC4(CC3)C(=O)NCC[N@@H+]4Cc3ccccc3)nc2)CCC1 ZINC001164944131 721973778 /nfs/dbraw/zinc/97/37/78/721973778.db2.gz GVUDNSRJJLLVQN-UHFFFAOYSA-N 1 2 415.541 2.998 20 30 HFEDLO N#CC1(c2ccc(N3CCC4(CC3)C(=O)NCC[N@H+]4Cc3ccccc3)nc2)CCC1 ZINC001164944131 721973781 /nfs/dbraw/zinc/97/37/81/721973781.db2.gz GVUDNSRJJLLVQN-UHFFFAOYSA-N 1 2 415.541 2.998 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1ccc(NC(=O)CCc2c[nH]c[nH+]2)cc1 ZINC000793136123 1078088348 /nfs/dbraw/zinc/08/83/48/1078088348.db2.gz ZKMCUBYNFCINIE-PTGBLXJZSA-N 1 2 403.508 2.574 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1ccc(NC(=O)CCc2c[nH+]c[nH]2)cc1 ZINC000793136123 1078088350 /nfs/dbraw/zinc/08/83/50/1078088350.db2.gz ZKMCUBYNFCINIE-PTGBLXJZSA-N 1 2 403.508 2.574 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790758743 1078112397 /nfs/dbraw/zinc/11/23/97/1078112397.db2.gz DXUKYXFGZWJFDE-MRXNPFEDSA-N 1 2 420.560 2.931 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790758743 1078112401 /nfs/dbraw/zinc/11/24/01/1078112401.db2.gz DXUKYXFGZWJFDE-MRXNPFEDSA-N 1 2 420.560 2.931 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(CCc2ccco2)C1=O ZINC000790738324 1078120036 /nfs/dbraw/zinc/12/00/36/1078120036.db2.gz QVVCHFRGCPFTHT-INIZCTEOSA-N 1 2 420.560 2.583 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(CCc2ccco2)C1=O ZINC000790738324 1078120039 /nfs/dbraw/zinc/12/00/39/1078120039.db2.gz QVVCHFRGCPFTHT-INIZCTEOSA-N 1 2 420.560 2.583 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C2CC[NH+](CC3CC3)CC2)C1=O ZINC000790739439 1078120307 /nfs/dbraw/zinc/12/03/07/1078120307.db2.gz ZNCRIJQCQGPXHE-INIZCTEOSA-N 1 2 406.577 2.690 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C2CC[NH+](CC3CC3)CC2)C1=O ZINC000790739439 1078120312 /nfs/dbraw/zinc/12/03/12/1078120312.db2.gz ZNCRIJQCQGPXHE-INIZCTEOSA-N 1 2 406.577 2.690 20 30 HFEDLO CC[C@]1(c2ccc(C)cc2)CC(=O)N(C[N@@H+]2CC[C@@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590309 1078216774 /nfs/dbraw/zinc/21/67/74/1078216774.db2.gz LGMMGEZEZUGJDR-HYBUGGRVSA-N 1 2 418.497 2.779 20 30 HFEDLO CC[C@]1(c2ccc(C)cc2)CC(=O)N(C[N@H+]2CC[C@@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590309 1078216776 /nfs/dbraw/zinc/21/67/76/1078216776.db2.gz LGMMGEZEZUGJDR-HYBUGGRVSA-N 1 2 418.497 2.779 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@H]2C[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@@H]21 ZINC000793706173 1078276390 /nfs/dbraw/zinc/27/63/90/1078276390.db2.gz MWDGSRIMRCEZSD-PXNSSMCTSA-N 1 2 412.534 2.888 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@H]2C[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@@H]21 ZINC000793706173 1078276398 /nfs/dbraw/zinc/27/63/98/1078276398.db2.gz MWDGSRIMRCEZSD-PXNSSMCTSA-N 1 2 412.534 2.888 20 30 HFEDLO C#CCNc1nc(N(C)[C@@H](C)c2ccccn2)nc(N(C)[C@@H](C)c2ccccn2)[nH+]1 ZINC000804387760 1078446664 /nfs/dbraw/zinc/44/66/64/1078446664.db2.gz FLKGSJLKDRJJPT-IRXDYDNUSA-N 1 2 402.506 2.523 20 30 HFEDLO C#CCNc1nc(N(C)[C@@H](C)c2ccccn2)[nH+]c(N(C)[C@@H](C)c2ccccn2)n1 ZINC000804387760 1078446668 /nfs/dbraw/zinc/44/66/68/1078446668.db2.gz FLKGSJLKDRJJPT-IRXDYDNUSA-N 1 2 402.506 2.523 20 30 HFEDLO C=CCn1c(SCC(=O)NCCc2cn(C)c[nH+]2)nnc1-c1ccc(Cl)cc1 ZINC001129649056 1078639164 /nfs/dbraw/zinc/63/91/64/1078639164.db2.gz NFAPVNWXNTUNAO-UHFFFAOYSA-N 1 2 416.938 2.969 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(c3cc(C#N)ccc3[N+](=O)[O-])C2)CC1 ZINC000804835619 1078676951 /nfs/dbraw/zinc/67/69/51/1078676951.db2.gz TZEZNUHVXKBMPM-MRXNPFEDSA-N 1 2 401.467 2.598 20 30 HFEDLO Cc1nc(Cl)ccc1S(=O)(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000804942901 1078769836 /nfs/dbraw/zinc/76/98/36/1078769836.db2.gz OODRYMXYPHOSFZ-UHFFFAOYSA-N 1 2 404.923 2.812 20 30 HFEDLO Cc1nc(Cl)ccc1S(=O)(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000804942901 1078769840 /nfs/dbraw/zinc/76/98/40/1078769840.db2.gz OODRYMXYPHOSFZ-UHFFFAOYSA-N 1 2 404.923 2.812 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1OCC[NH+]1CCOCC1 ZINC000805014508 1078824805 /nfs/dbraw/zinc/82/48/05/1078824805.db2.gz CHGOPDWDDOAMFH-HSZRJFAPSA-N 1 2 421.541 2.831 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(C(=O)NCC3CCC(C#N)CC3)C2)CC1 ZINC000805445862 1079069764 /nfs/dbraw/zinc/06/97/64/1079069764.db2.gz CPCOBNRHLGAOJW-CTWPCTMYSA-N 1 2 419.570 2.653 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1)c1ccncc1 ZINC000805808828 1079284719 /nfs/dbraw/zinc/28/47/19/1079284719.db2.gz KBQLTEXBRMCNLS-NRFANRHFSA-N 1 2 410.493 2.689 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N1CCC[N@H+](Cc2ccc(F)cc2)CC1)c1ccncc1 ZINC000805808828 1079284729 /nfs/dbraw/zinc/28/47/29/1079284729.db2.gz KBQLTEXBRMCNLS-NRFANRHFSA-N 1 2 410.493 2.689 20 30 HFEDLO N#Cc1ccc(Oc2cccc(NC(=O)C(=O)Nc3nc(Cl)cc(NN)[nH+]3)c2)cc1 ZINC000789599698 1077703834 /nfs/dbraw/zinc/70/38/34/1077703834.db2.gz RFIFIWZGSWNGGV-UHFFFAOYSA-N 1 2 423.820 2.657 20 30 HFEDLO N#CC(C#N)c1nc2ccccc2nc1N(C(N)=[NH2+])c1ccc(N2CCOCC2)cc1 ZINC001170166814 1077855610 /nfs/dbraw/zinc/85/56/10/1077855610.db2.gz RQOMPGYESUIXDM-UHFFFAOYSA-N 1 2 412.457 2.629 20 30 HFEDLO CCc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000790012429 1077912671 /nfs/dbraw/zinc/91/26/71/1077912671.db2.gz TZLUQGXVZLOPKW-OLMNPRSZSA-N 1 2 402.564 2.657 20 30 HFEDLO CCc1ccccc1N=C1S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000790012429 1077912673 /nfs/dbraw/zinc/91/26/73/1077912673.db2.gz TZLUQGXVZLOPKW-OLMNPRSZSA-N 1 2 402.564 2.657 20 30 HFEDLO Cc1ccc(F)c(N=C2SC(CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790017100 1077915063 /nfs/dbraw/zinc/91/50/63/1077915063.db2.gz YJBSGFWOPDCHQB-OLMNPRSZSA-N 1 2 420.554 2.932 20 30 HFEDLO Cc1ccc(F)c(N=C2S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790017100 1077915067 /nfs/dbraw/zinc/91/50/67/1077915067.db2.gz YJBSGFWOPDCHQB-OLMNPRSZSA-N 1 2 420.554 2.932 20 30 HFEDLO COc1ccc(Cl)cc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1C1CC1 ZINC000792782451 1077999700 /nfs/dbraw/zinc/99/97/00/1077999700.db2.gz OUTYRZTXSGHQAU-MRXNPFEDSA-N 1 2 424.954 2.510 20 30 HFEDLO COc1ccc(Cl)cc1N=C1S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N1C1CC1 ZINC000792782451 1077999702 /nfs/dbraw/zinc/99/97/02/1077999702.db2.gz OUTYRZTXSGHQAU-MRXNPFEDSA-N 1 2 424.954 2.510 20 30 HFEDLO CC(=NNc1[nH+]ccn1C)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1 ZINC000790306332 1077999935 /nfs/dbraw/zinc/99/99/35/1077999935.db2.gz YAIQLSRGRATGBK-UHFFFAOYSA-N 1 2 401.467 2.874 20 30 HFEDLO C#C[C@@H](NC(=O)Nc1cnn(CC[NH+]2CCOCC2)c1)c1ccc(Cl)cc1F ZINC000806319409 1079591349 /nfs/dbraw/zinc/59/13/49/1079591349.db2.gz JKAGMNWLGLQLLS-GOSISDBHSA-N 1 2 405.861 2.504 20 30 HFEDLO C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)N[C@H](Cn2cc[nH+]c2)C(C)(C)C)cc1 ZINC000806456418 1079725311 /nfs/dbraw/zinc/72/53/11/1079725311.db2.gz NCZZZVVQKBUGNZ-WMLDXEAASA-N 1 2 403.508 2.805 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1ccccc1)C[NH+]1CCOCC1 ZINC000806789019 1080010967 /nfs/dbraw/zinc/01/09/67/1080010967.db2.gz IGQVMNUPSCFTIN-ZEQRLZLVSA-N 1 2 405.542 2.864 20 30 HFEDLO N#Cc1ccc(-c2cccc(CNC(=O)C(=O)N3CCC[C@@H](n4cc[nH+]c4)C3)c2)s1 ZINC000807250410 1080410929 /nfs/dbraw/zinc/41/09/29/1080410929.db2.gz ZPFGJZGBQTZYDY-GOSISDBHSA-N 1 2 419.510 2.963 20 30 HFEDLO Cc1cc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1C#N ZINC001164944129 721969131 /nfs/dbraw/zinc/96/91/31/721969131.db2.gz GVDAYYLCOSVPEP-UHFFFAOYSA-N 1 2 409.921 2.886 20 30 HFEDLO Cc1cc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1C#N ZINC001164944129 721969134 /nfs/dbraw/zinc/96/91/34/721969134.db2.gz GVDAYYLCOSVPEP-UHFFFAOYSA-N 1 2 409.921 2.886 20 30 HFEDLO CC[C@@]1(c2ccc(C)cc2)CC(=O)N(C[N@@H+]2CC[C@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590312 1078216759 /nfs/dbraw/zinc/21/67/59/1078216759.db2.gz LGMMGEZEZUGJDR-RDPSFJRHSA-N 1 2 418.497 2.779 20 30 HFEDLO CC[C@@]1(c2ccc(C)cc2)CC(=O)N(C[N@H+]2CC[C@H](Oc3ccc(C#N)cn3)C2)C1=O ZINC000793590312 1078216761 /nfs/dbraw/zinc/21/67/61/1078216761.db2.gz LGMMGEZEZUGJDR-RDPSFJRHSA-N 1 2 418.497 2.779 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+](CN3Cc4ccc(Br)cc4C3=O)C2)nc1 ZINC000793590289 1078216789 /nfs/dbraw/zinc/21/67/89/1078216789.db2.gz LEMHQGCIFPZRDO-MRXNPFEDSA-N 1 2 413.275 2.782 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@H+](CN3Cc4ccc(Br)cc4C3=O)C2)nc1 ZINC000793590289 1078216792 /nfs/dbraw/zinc/21/67/92/1078216792.db2.gz LEMHQGCIFPZRDO-MRXNPFEDSA-N 1 2 413.275 2.782 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@@H+](CN3C[C@@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591794 1078217925 /nfs/dbraw/zinc/21/79/25/1078217925.db2.gz QCYKMRNMRJCJFD-HOTGVXAUSA-N 1 2 416.403 2.797 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@H+](CN3C[C@@H](c4cc(F)c(F)c(F)c4)CC3=O)C2)nc1 ZINC000793591794 1078217928 /nfs/dbraw/zinc/21/79/28/1078217928.db2.gz QCYKMRNMRJCJFD-HOTGVXAUSA-N 1 2 416.403 2.797 20 30 HFEDLO N#Cc1cccn(C[NH+]2CCC([C@H]3C[C@@H]3NC(=O)OCc3ccccc3)CC2)c1=O ZINC000793657747 1078242255 /nfs/dbraw/zinc/24/22/55/1078242255.db2.gz XFCPPLFBJCPIIJ-RTWAWAEBSA-N 1 2 406.486 2.704 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000804988884 1078792788 /nfs/dbraw/zinc/79/27/88/1078792788.db2.gz JRMHKDPMCUIFBR-QHCPKHFHSA-N 1 2 421.541 2.831 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@H]2CC[N@H+](C)[C@H]2c2ccc(F)c(F)c2)n1 ZINC000789148442 1077434847 /nfs/dbraw/zinc/43/48/47/1077434847.db2.gz YADYMNGYWVAWBX-PMACEKPBSA-N 1 2 401.461 2.771 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)N[C@H]2CC[N@@H+](C)[C@H]2c2ccc(F)c(F)c2)n1 ZINC000789148442 1077434849 /nfs/dbraw/zinc/43/48/49/1077434849.db2.gz YADYMNGYWVAWBX-PMACEKPBSA-N 1 2 401.461 2.771 20 30 HFEDLO C[C@]12CC[N@H+](CN3CC(=O)N(Cc4ccc(C#N)cc4)C3=O)C[C@H]1C2(Cl)Cl ZINC000789488442 1077591945 /nfs/dbraw/zinc/59/19/45/1077591945.db2.gz QPNHUIKMBURFHW-QAPCUYQASA-N 1 2 407.301 2.796 20 30 HFEDLO C[C@]12CC[N@@H+](CN3CC(=O)N(Cc4ccc(C#N)cc4)C3=O)C[C@H]1C2(Cl)Cl ZINC000789488442 1077591950 /nfs/dbraw/zinc/59/19/50/1077591950.db2.gz QPNHUIKMBURFHW-QAPCUYQASA-N 1 2 407.301 2.796 20 30 HFEDLO C=CC[N@@H+](CCOC)CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000792407627 1077840099 /nfs/dbraw/zinc/84/00/99/1077840099.db2.gz XBJKSUUCVDOPAK-UHFFFAOYSA-N 1 2 411.458 2.741 20 30 HFEDLO C=CC[N@H+](CCOC)CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000792407627 1077840101 /nfs/dbraw/zinc/84/01/01/1077840101.db2.gz XBJKSUUCVDOPAK-UHFFFAOYSA-N 1 2 411.458 2.741 20 30 HFEDLO N#Cc1cncc(Br)c1N(C(N)=[NH2+])c1ccc(N2CCOCC2)cc1 ZINC001170166406 1077849477 /nfs/dbraw/zinc/84/94/77/1077849477.db2.gz IEKWQRSZUCIUQI-UHFFFAOYSA-N 1 2 401.268 2.584 20 30 HFEDLO CC(C)(C#N)CS(=O)(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000790039734 1077907648 /nfs/dbraw/zinc/90/76/48/1077907648.db2.gz PGWIMRPDHCQMOZ-UHFFFAOYSA-N 1 2 414.369 2.883 20 30 HFEDLO COc1ccc(Cl)cc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1C1CC1 ZINC000792782449 1077999652 /nfs/dbraw/zinc/99/96/52/1077999652.db2.gz OUTYRZTXSGHQAU-INIZCTEOSA-N 1 2 424.954 2.510 20 30 HFEDLO COc1ccc(Cl)cc1N=C1S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1C1CC1 ZINC000792782449 1077999655 /nfs/dbraw/zinc/99/96/55/1077999655.db2.gz OUTYRZTXSGHQAU-INIZCTEOSA-N 1 2 424.954 2.510 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CCN(C(=S)Nc3ccccc3C#N)CC2)C1 ZINC000806608177 1079850083 /nfs/dbraw/zinc/85/00/83/1079850083.db2.gz AYDZVAMUAZUSJA-QGZVFWFLSA-N 1 2 415.563 2.882 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)N[C@H](Cc1ccccc1)C[NH+]1CCOCC1 ZINC000806789017 1080010881 /nfs/dbraw/zinc/01/08/81/1080010881.db2.gz IGQVMNUPSCFTIN-DNQXCXABSA-N 1 2 405.542 2.864 20 30 HFEDLO N#Cc1sccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)CC1 ZINC001130929278 1080573082 /nfs/dbraw/zinc/57/30/82/1080573082.db2.gz LSOAYEHAKOZHFC-UHFFFAOYSA-N 1 2 408.443 2.676 20 30 HFEDLO CCCc1cc(C#N)c(N2CC[C@@H]([NH+]3CCOCC3)C[C@@]2(C)C(=O)OC)nc1Cl ZINC001164698795 719858739 /nfs/dbraw/zinc/85/87/39/719858739.db2.gz DSRUHYZGCGSBNK-UTKZUKDTSA-N 1 2 420.941 2.792 20 30 HFEDLO N#Cc1cc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)nc2ccccc12 ZINC001164914012 721794008 /nfs/dbraw/zinc/79/40/08/721794008.db2.gz JYKNMJYGSQNINK-DEOSSOPVSA-N 1 2 415.497 2.609 20 30 HFEDLO N#Cc1cc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)nc2ccccc12 ZINC001164914012 721794010 /nfs/dbraw/zinc/79/40/10/721794010.db2.gz JYKNMJYGSQNINK-DEOSSOPVSA-N 1 2 415.497 2.609 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790738178 1078120383 /nfs/dbraw/zinc/12/03/83/1078120383.db2.gz ZNDSZAFYCNIPKU-OAHLLOKOSA-N 1 2 406.533 2.541 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790738178 1078120386 /nfs/dbraw/zinc/12/03/86/1078120386.db2.gz ZNDSZAFYCNIPKU-OAHLLOKOSA-N 1 2 406.533 2.541 20 30 HFEDLO COc1ccc(C[NH+]2CCN(Cn3cc4c(c(C#N)c3=O)CCCC4)CC2)cc1F ZINC000793481969 1078188674 /nfs/dbraw/zinc/18/86/74/1078188674.db2.gz DRUUBRJXHBRUAC-UHFFFAOYSA-N 1 2 410.493 2.522 20 30 HFEDLO C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512987 1078195551 /nfs/dbraw/zinc/19/55/51/1078195551.db2.gz XGJNCIIVSXWDGV-CVEARBPZSA-N 1 2 400.523 2.791 20 30 HFEDLO C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512987 1078195554 /nfs/dbraw/zinc/19/55/54/1078195554.db2.gz XGJNCIIVSXWDGV-CVEARBPZSA-N 1 2 400.523 2.791 20 30 HFEDLO CCS(=O)(=O)c1ccccc1C(=O)NC1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC001130341346 1079212807 /nfs/dbraw/zinc/21/28/07/1079212807.db2.gz HYBGVZCWTXDDKF-UHFFFAOYSA-N 1 2 411.527 2.746 20 30 HFEDLO COc1c(C)c[nH+]c(CNC(=O)Nc2ccc(S(=O)(=O)[C@@H](C)C#N)cc2)c1C ZINC000788023910 1077034106 /nfs/dbraw/zinc/03/41/06/1077034106.db2.gz PEGFIEXUWYWYMM-ZDUSSCGKSA-N 1 2 402.476 2.715 20 30 HFEDLO C[N@H+](CC(=O)[C@@H](C#N)c1nc2ccccc2s1)C1CCN(c2cnccn2)CC1 ZINC000789366557 1077540460 /nfs/dbraw/zinc/54/04/60/1077540460.db2.gz PPGAGAPIPXRGEI-MRXNPFEDSA-N 1 2 406.515 2.863 20 30 HFEDLO C[N@@H+](CC(=O)[C@@H](C#N)c1nc2ccccc2s1)C1CCN(c2cnccn2)CC1 ZINC000789366557 1077540467 /nfs/dbraw/zinc/54/04/67/1077540467.db2.gz PPGAGAPIPXRGEI-MRXNPFEDSA-N 1 2 406.515 2.863 20 30 HFEDLO N#Cc1ccnc(N2CCC[C@H](OC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)C2)c1 ZINC000791982077 1077622019 /nfs/dbraw/zinc/62/20/19/1077622019.db2.gz IDDJFZHFXBDGCS-KRWDZBQOSA-N 1 2 418.413 2.873 20 30 HFEDLO N#Cc1nc(-c2ccccc2)c(N(C(N)=[NH2+])c2ccc(N3CCOCC3)cc2)nc1C#N ZINC001170166338 1077863933 /nfs/dbraw/zinc/86/39/33/1077863933.db2.gz NBJGNQCIYXOCQB-UHFFFAOYSA-N 1 2 424.468 2.755 20 30 HFEDLO Cc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c(C)c1 ZINC000790003439 1077899699 /nfs/dbraw/zinc/89/96/99/1077899699.db2.gz XTLDCOUTBNUUKM-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO Cc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c(C)c1 ZINC000790003439 1077899705 /nfs/dbraw/zinc/89/97/05/1077899705.db2.gz XTLDCOUTBNUUKM-NXHRZFHOSA-N 1 2 402.564 2.711 20 30 HFEDLO CCN(CC)S(=O)(=O)c1ccc(N=NC(C)C[NH+]2Cc3ccccc3C2)nc1 ZINC000792627439 1077947600 /nfs/dbraw/zinc/94/76/00/1077947600.db2.gz RKHWGUYIQBMLDZ-UHFFFAOYSA-N 1 2 401.536 2.916 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281788 1077984150 /nfs/dbraw/zinc/98/41/50/1077984150.db2.gz BGGQYJGWBIGXSL-HUUCEWRRSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281788 1077984153 /nfs/dbraw/zinc/98/41/53/1077984153.db2.gz BGGQYJGWBIGXSL-HUUCEWRRSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C[C@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281788 1077984156 /nfs/dbraw/zinc/98/41/56/1077984156.db2.gz BGGQYJGWBIGXSL-HUUCEWRRSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccsc2)N(C[C@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281788 1077984157 /nfs/dbraw/zinc/98/41/57/1077984157.db2.gz BGGQYJGWBIGXSL-HUUCEWRRSA-N 1 2 408.593 2.936 20 30 HFEDLO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)OCC#Cc1ccccc1Cl ZINC000747090733 1078020716 /nfs/dbraw/zinc/02/07/16/1078020716.db2.gz VGWSHZJBSYSCAS-UHFFFAOYSA-N 1 2 411.889 2.759 20 30 HFEDLO C#C[C@H](NC(=O)Nc1cnn(CC[NH+]2CCOCC2)c1)c1ccc(Cl)cc1F ZINC000806319410 1079591367 /nfs/dbraw/zinc/59/13/67/1079591367.db2.gz JKAGMNWLGLQLLS-SFHVURJKSA-N 1 2 405.861 2.504 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCN(C(=O)NCC3CCC(C#N)CC3)CC2)C1 ZINC000807208025 1080357041 /nfs/dbraw/zinc/35/70/41/1080357041.db2.gz JRHRORUCZFOBFN-ACBHZAAOSA-N 1 2 419.570 2.653 20 30 HFEDLO C=CCOc1ccc(CNC(=O)N2CC[N@@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000807416165 1080615722 /nfs/dbraw/zinc/61/57/22/1080615722.db2.gz VZGVVEOAKDHKQS-GOSISDBHSA-N 1 2 418.538 2.602 20 30 HFEDLO C=CCOc1ccc(CNC(=O)N2CC[N@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000807416165 1080615727 /nfs/dbraw/zinc/61/57/27/1080615727.db2.gz VZGVVEOAKDHKQS-GOSISDBHSA-N 1 2 418.538 2.602 20 30 HFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncccc1C#C[Si](C)(C)C ZINC001164705620 719861097 /nfs/dbraw/zinc/86/10/97/719861097.db2.gz UWEUNZLYATWVEP-UGKGYDQZSA-N 1 2 415.610 2.543 20 30 HFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cc(C#C[Si](C)(C)C)ccn1 ZINC001164705668 719877720 /nfs/dbraw/zinc/87/77/20/719877720.db2.gz NOEBUOVWXJNFCD-UGKGYDQZSA-N 1 2 415.610 2.543 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccnc(Cl)c1C#N)C2 ZINC001165008026 721696276 /nfs/dbraw/zinc/69/62/76/721696276.db2.gz IBGIJBKIWGQPDO-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccnc(Cl)c1C#N)C2 ZINC001165008026 721696279 /nfs/dbraw/zinc/69/62/79/721696279.db2.gz IBGIJBKIWGQPDO-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccc(Cl)nc1C#N)C2 ZINC001165011349 721700515 /nfs/dbraw/zinc/70/05/15/721700515.db2.gz RJFQMLKEPKBVBL-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccc(Cl)nc1C#N)C2 ZINC001165011349 721700523 /nfs/dbraw/zinc/70/05/23/721700523.db2.gz RJFQMLKEPKBVBL-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO N#Cc1c(=O)n(C[N@H+]2CCC[C@@H](CNC(=O)c3ccccc3)C2)cc2c1CCCC2 ZINC000793503723 1078204700 /nfs/dbraw/zinc/20/47/00/1078204700.db2.gz KBTNICVSZBBOQH-SFHVURJKSA-N 1 2 404.514 2.698 20 30 HFEDLO N#Cc1c(=O)n(C[N@@H+]2CCC[C@@H](CNC(=O)c3ccccc3)C2)cc2c1CCCC2 ZINC000793503723 1078204702 /nfs/dbraw/zinc/20/47/02/1078204702.db2.gz KBTNICVSZBBOQH-SFHVURJKSA-N 1 2 404.514 2.698 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@@H+](CN3Cc4ccc(Br)cc4C3=O)C2)nc1 ZINC000793590284 1078216548 /nfs/dbraw/zinc/21/65/48/1078216548.db2.gz LEMHQGCIFPZRDO-INIZCTEOSA-N 1 2 413.275 2.782 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@H+](CN3Cc4ccc(Br)cc4C3=O)C2)nc1 ZINC000793590284 1078216552 /nfs/dbraw/zinc/21/65/52/1078216552.db2.gz LEMHQGCIFPZRDO-INIZCTEOSA-N 1 2 413.275 2.782 20 30 HFEDLO CN(C)S(=O)(=O)c1cccc2c1CC[N@H+](Cc1ccc(N(C)CCC#N)cc1)C2 ZINC000793605239 1078222533 /nfs/dbraw/zinc/22/25/33/1078222533.db2.gz FQCGNQVZVZXFTF-UHFFFAOYSA-N 1 2 412.559 2.845 20 30 HFEDLO CN(C)S(=O)(=O)c1cccc2c1CC[N@@H+](Cc1ccc(N(C)CCC#N)cc1)C2 ZINC000793605239 1078222535 /nfs/dbraw/zinc/22/25/35/1078222535.db2.gz FQCGNQVZVZXFTF-UHFFFAOYSA-N 1 2 412.559 2.845 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(c3nc4c(cc3C#N)CCCC4)C2)CC1 ZINC000804833584 1078674005 /nfs/dbraw/zinc/67/40/05/1078674005.db2.gz BBZYVPYRBRJXGY-IBGZPJMESA-N 1 2 411.550 2.963 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(c3ccc([N+](=O)[O-])cc3C#N)C2)CC1 ZINC000804834143 1078675378 /nfs/dbraw/zinc/67/53/78/1078675378.db2.gz YRCPLJAZKYVKJS-KRWDZBQOSA-N 1 2 401.467 2.598 20 30 HFEDLO COc1c(C)c[nH+]c(CNC(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)c1C ZINC000788023902 1077034013 /nfs/dbraw/zinc/03/40/13/1077034013.db2.gz PEGFIEXUWYWYMM-CYBMUJFWSA-N 1 2 402.476 2.715 20 30 HFEDLO C#CC[C@]1(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)CCCN1C(=O)OC(C)(C)C ZINC000788264480 1077088800 /nfs/dbraw/zinc/08/88/00/1077088800.db2.gz LJRIOSPHPWIXLD-HXUWFJFHSA-N 1 2 404.536 2.863 20 30 HFEDLO C#CC[C@]1(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)CCCN1C(=O)OC(C)(C)C ZINC000788264480 1077088803 /nfs/dbraw/zinc/08/88/03/1077088803.db2.gz LJRIOSPHPWIXLD-HXUWFJFHSA-N 1 2 404.536 2.863 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2cccc(Oc3ccccc3)c2)NC1=O ZINC000746806962 1077564786 /nfs/dbraw/zinc/56/47/86/1077564786.db2.gz KLHMENIIIXOBKS-GOSISDBHSA-N 1 2 412.515 2.766 20 30 HFEDLO Cc1cccn2cc(CCN3CC(=O)C(=C4N(C)c5ccccc5N4C)C3=[NH2+])nc12 ZINC000746807026 1077565104 /nfs/dbraw/zinc/56/51/04/1077565104.db2.gz MFRLENHUGOJJTM-UHFFFAOYSA-N 1 2 400.486 2.845 20 30 HFEDLO Cc1ccccc1N=C1SC(CC(=O)NCCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000790000987 1077898659 /nfs/dbraw/zinc/89/86/59/1077898659.db2.gz BDGAOVWOTRXHLJ-NXHRZFHOSA-N 1 2 402.564 2.793 20 30 HFEDLO Cc1ccccc1N=C1S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C ZINC000790000987 1077898666 /nfs/dbraw/zinc/89/86/66/1077898666.db2.gz BDGAOVWOTRXHLJ-NXHRZFHOSA-N 1 2 402.564 2.793 20 30 HFEDLO CC(C[NH+]1Cc2ccccc2C1)N=Nc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000792635954 1077949614 /nfs/dbraw/zinc/94/96/14/1077949614.db2.gz MGQDDXXBGRMCNH-UHFFFAOYSA-N 1 2 414.531 2.511 20 30 HFEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCCC=C)c1 ZINC000790285109 1077985714 /nfs/dbraw/zinc/98/57/14/1077985714.db2.gz NMDGSQIZZRUPAH-LJQANCHMSA-N 1 2 412.559 2.634 20 30 HFEDLO C#Cc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCCC=C)c1 ZINC000790285109 1077985718 /nfs/dbraw/zinc/98/57/18/1077985718.db2.gz NMDGSQIZZRUPAH-LJQANCHMSA-N 1 2 412.559 2.634 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)C(=O)Nc1cccc([C@@H](C)[NH+]2CCOCC2)c1 ZINC000807335918 1080535660 /nfs/dbraw/zinc/53/56/60/1080535660.db2.gz QROFDHFFRKZDEV-KNQAVFIVSA-N 1 2 419.525 2.769 20 30 HFEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cnc(C#N)c(C#N)n1)CC2 ZINC001164658050 719354825 /nfs/dbraw/zinc/35/48/25/719354825.db2.gz CHGIIZAOTFXDBM-UHFFFAOYSA-N 1 2 424.512 2.915 20 30 HFEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cnc(C#N)c(C#N)n1)CC2 ZINC001164658050 719354828 /nfs/dbraw/zinc/35/48/28/719354828.db2.gz CHGIIZAOTFXDBM-UHFFFAOYSA-N 1 2 424.512 2.915 20 30 HFEDLO N#Cc1c[nH]c2ncnc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)c12 ZINC001164669389 719493263 /nfs/dbraw/zinc/49/32/63/719493263.db2.gz UGXBRKMPONHMAR-UHFFFAOYSA-N 1 2 406.465 2.840 20 30 HFEDLO N#Cc1c[nH]c2ncnc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)c12 ZINC001164669389 719493271 /nfs/dbraw/zinc/49/32/71/719493271.db2.gz UGXBRKMPONHMAR-UHFFFAOYSA-N 1 2 406.465 2.840 20 30 HFEDLO C=CC[NH+]1CCN(c2cc(NS(=O)(=O)c3ccc(Cl)nc3)ccc2F)CC1 ZINC001165035928 721872226 /nfs/dbraw/zinc/87/22/26/721872226.db2.gz YHGNBGIPZGORNG-UHFFFAOYSA-N 1 2 410.902 2.983 20 30 HFEDLO CN(C)c1ccc([NH+]2CCC(NS(=O)(=O)Cc3ccc(C#N)cc3F)CC2)cc1 ZINC000790850708 1078149510 /nfs/dbraw/zinc/14/95/10/1078149510.db2.gz FLFDIYOFNNSJAT-UHFFFAOYSA-N 1 2 416.522 2.852 20 30 HFEDLO C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC[N@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512993 1078195585 /nfs/dbraw/zinc/19/55/85/1078195585.db2.gz XGJNCIIVSXWDGV-HZPDHXFCSA-N 1 2 400.523 2.791 20 30 HFEDLO C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](Cn2cc3c(c(C#N)c2=O)CCCC3)C1 ZINC000793512993 1078195588 /nfs/dbraw/zinc/19/55/88/1078195588.db2.gz XGJNCIIVSXWDGV-HZPDHXFCSA-N 1 2 400.523 2.791 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)C2)CC1 ZINC000804833811 1078673345 /nfs/dbraw/zinc/67/33/45/1078673345.db2.gz MANNDLQVUCBGMN-KRWDZBQOSA-N 1 2 401.467 2.598 20 30 HFEDLO C=C(C)C[N@@H+](CC(=O)NN1C(=O)N[C@@](CC)(c2ccccc2)C1=O)Cc1ccccc1 ZINC000791566608 1077483198 /nfs/dbraw/zinc/48/31/98/1077483198.db2.gz RZBGFMFLEIXSCM-DEOSSOPVSA-N 1 2 420.513 2.953 20 30 HFEDLO C=C(C)C[N@H+](CC(=O)NN1C(=O)N[C@@](CC)(c2ccccc2)C1=O)Cc1ccccc1 ZINC000791566608 1077483204 /nfs/dbraw/zinc/48/32/04/1077483204.db2.gz RZBGFMFLEIXSCM-DEOSSOPVSA-N 1 2 420.513 2.953 20 30 HFEDLO C#CCn1ccc(C[N@H+](CCOC)C[C@@H](O)c2ccc(F)c(Br)c2)n1 ZINC000789323612 1077519211 /nfs/dbraw/zinc/51/92/11/1077519211.db2.gz POEGQLRWSVKNSS-GOSISDBHSA-N 1 2 410.287 2.600 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CCOC)C[C@@H](O)c2ccc(F)c(Br)c2)n1 ZINC000789323612 1077519218 /nfs/dbraw/zinc/51/92/18/1077519218.db2.gz POEGQLRWSVKNSS-GOSISDBHSA-N 1 2 410.287 2.600 20 30 HFEDLO C[C@@H](c1cccc(N2CCOC2=O)c1)[N@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000789363823 1077538873 /nfs/dbraw/zinc/53/88/73/1077538873.db2.gz KQILUYPUMIODOM-INIZCTEOSA-N 1 2 413.499 2.982 20 30 HFEDLO C[C@@H](c1cccc(N2CCOC2=O)c1)[N@@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000789363823 1077538877 /nfs/dbraw/zinc/53/88/77/1077538877.db2.gz KQILUYPUMIODOM-INIZCTEOSA-N 1 2 413.499 2.982 20 30 HFEDLO C[C@H](/N=C1/S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C)c1cccs1 ZINC000790021220 1077916571 /nfs/dbraw/zinc/91/65/71/1077916571.db2.gz KINGWRFVXGUHQK-ZMZZPBNSSA-N 1 2 422.620 2.976 20 30 HFEDLO Cc1sc(NC(=O)C[N@H+](CCC(N)=O)[C@H]2CCOc3ccccc32)c(C#N)c1C ZINC001170290459 1077938789 /nfs/dbraw/zinc/93/87/89/1077938789.db2.gz LPUGCIGCJBIYKJ-KRWDZBQOSA-N 1 2 412.515 2.876 20 30 HFEDLO Cc1sc(NC(=O)C[N@@H+](CCC(N)=O)[C@H]2CCOc3ccccc32)c(C#N)c1C ZINC001170290459 1077938792 /nfs/dbraw/zinc/93/87/92/1077938792.db2.gz LPUGCIGCJBIYKJ-KRWDZBQOSA-N 1 2 412.515 2.876 20 30 HFEDLO C#C[C@H](NC(=O)N(CCn1cc[nH+]c1)Cc1ccc(Br)o1)[C@H]1CCCO1 ZINC000807138873 1080298993 /nfs/dbraw/zinc/29/89/93/1080298993.db2.gz KXIPYXLNDRTBLD-JKSUJKDBSA-N 1 2 421.295 2.631 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CCN(C(=O)NCC3CCC(C#N)CC3)CC2)C1 ZINC000807208027 1080357015 /nfs/dbraw/zinc/35/70/15/1080357015.db2.gz JRHRORUCZFOBFN-CTWPCTMYSA-N 1 2 419.570 2.653 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)cc1C#N)C2 ZINC001165009042 721709756 /nfs/dbraw/zinc/70/97/56/721709756.db2.gz NKVRUICQMUIKHY-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)cc1C#N)C2 ZINC001165009042 721709761 /nfs/dbraw/zinc/70/97/61/721709761.db2.gz NKVRUICQMUIKHY-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc(-c3ccncc3)ccc1C#N)C2 ZINC001165009105 721712453 /nfs/dbraw/zinc/71/24/53/721712453.db2.gz PIGNLPPGWYFBMR-UHFFFAOYSA-N 1 2 402.506 2.857 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc(-c3ccncc3)ccc1C#N)C2 ZINC001165009105 721712466 /nfs/dbraw/zinc/71/24/66/721712466.db2.gz PIGNLPPGWYFBMR-UHFFFAOYSA-N 1 2 402.506 2.857 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@H+]3C)C1=O ZINC000790731276 1078117976 /nfs/dbraw/zinc/11/79/76/1078117976.db2.gz BAYSIBDZJIADCR-QXULXFAOSA-N 1 2 406.577 2.831 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)C1=O ZINC000790731276 1078117982 /nfs/dbraw/zinc/11/79/82/1078117982.db2.gz BAYSIBDZJIADCR-QXULXFAOSA-N 1 2 406.577 2.831 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@H+]3C)C1=O ZINC000790731276 1078117986 /nfs/dbraw/zinc/11/79/86/1078117986.db2.gz BAYSIBDZJIADCR-QXULXFAOSA-N 1 2 406.577 2.831 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)C1=O ZINC000790731276 1078117990 /nfs/dbraw/zinc/11/79/90/1078117990.db2.gz BAYSIBDZJIADCR-QXULXFAOSA-N 1 2 406.577 2.831 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(CC2(C)CC2)C1=O ZINC000790741154 1078121308 /nfs/dbraw/zinc/12/13/08/1078121308.db2.gz GWFIXCFQNNJYTR-OAHLLOKOSA-N 1 2 408.593 2.938 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@H]1SC(=Nc2ccsc2)N(CC2(C)CC2)C1=O ZINC000790741154 1078121312 /nfs/dbraw/zinc/12/13/12/1078121312.db2.gz GWFIXCFQNNJYTR-OAHLLOKOSA-N 1 2 408.593 2.938 20 30 HFEDLO C=CCOC(=O)N1CCC(OC(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC1 ZINC000790843303 1078144948 /nfs/dbraw/zinc/14/49/48/1078144948.db2.gz FTDJBYXDJLNPOK-UHFFFAOYSA-N 1 2 400.391 2.724 20 30 HFEDLO C[C@H](CN1CCOCC1)[N@@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCCC2 ZINC000793491517 1078200726 /nfs/dbraw/zinc/20/07/26/1078200726.db2.gz TUDZKDBRICFRJZ-HXUWFJFHSA-N 1 2 420.557 2.779 20 30 HFEDLO C[C@H](CN1CCOCC1)[N@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCCC2 ZINC000793491517 1078200728 /nfs/dbraw/zinc/20/07/28/1078200728.db2.gz TUDZKDBRICFRJZ-HXUWFJFHSA-N 1 2 420.557 2.779 20 30 HFEDLO CC[C@@H](C#N)Oc1cc(CNC(=O)[C@@H]2COCC[N@@H+]2C2CCCC2)ccc1OC ZINC000793502473 1078204396 /nfs/dbraw/zinc/20/43/96/1078204396.db2.gz OVJMWQGDXPSTGF-OALUTQOASA-N 1 2 401.507 2.636 20 30 HFEDLO CC[C@@H](C#N)Oc1cc(CNC(=O)[C@@H]2COCC[N@H+]2C2CCCC2)ccc1OC ZINC000793502473 1078204399 /nfs/dbraw/zinc/20/43/99/1078204399.db2.gz OVJMWQGDXPSTGF-OALUTQOASA-N 1 2 401.507 2.636 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N(CCC)[C@H]1c1c[nH+]cn1C ZINC000804456286 1078494802 /nfs/dbraw/zinc/49/48/02/1078494802.db2.gz WIASNHNIFIDQAQ-MIZPHKNDSA-N 1 2 406.530 2.861 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N(CCC)[C@H]1c1c[nH+]cn1C ZINC000804456287 1078494905 /nfs/dbraw/zinc/49/49/05/1078494905.db2.gz WIASNHNIFIDQAQ-TXTKFYIRSA-N 1 2 406.530 2.861 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(c3ccc(C#N)cc3[N+](=O)[O-])C2)CC1 ZINC000804835464 1078677046 /nfs/dbraw/zinc/67/70/46/1078677046.db2.gz VTLSCCJFYYBZLF-MRXNPFEDSA-N 1 2 401.467 2.598 20 30 HFEDLO C#CC[N@H+](Cc1ccccc1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC001170096723 1077395820 /nfs/dbraw/zinc/39/58/20/1077395820.db2.gz ZVOHENYIMYIXSK-SFHVURJKSA-N 1 2 413.543 2.836 20 30 HFEDLO C#CC[N@@H+](Cc1ccccc1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC001170096723 1077395827 /nfs/dbraw/zinc/39/58/27/1077395827.db2.gz ZVOHENYIMYIXSK-SFHVURJKSA-N 1 2 413.543 2.836 20 30 HFEDLO C[N@H+]([C@H]1CCN(Cc2ccccc2)C1=O)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526010 1077621281 /nfs/dbraw/zinc/62/12/81/1077621281.db2.gz PKWZMRRUYQUFMT-VXKWHMMOSA-N 1 2 402.498 2.787 20 30 HFEDLO C[N@@H+]([C@H]1CCN(Cc2ccccc2)C1=O)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526010 1077621282 /nfs/dbraw/zinc/62/12/82/1077621282.db2.gz PKWZMRRUYQUFMT-VXKWHMMOSA-N 1 2 402.498 2.787 20 30 HFEDLO N#Cc1ccnc(N2CCC[C@@H](OC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)C2)c1 ZINC000791982080 1077622009 /nfs/dbraw/zinc/62/20/09/1077622009.db2.gz IDDJFZHFXBDGCS-QGZVFWFLSA-N 1 2 418.413 2.873 20 30 HFEDLO CCc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790012609 1077912175 /nfs/dbraw/zinc/91/21/75/1077912175.db2.gz ZTHIPQFJZBWJOW-OLMNPRSZSA-N 1 2 402.564 2.657 20 30 HFEDLO CCc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2C[C@H]2C)c1 ZINC000790012609 1077912176 /nfs/dbraw/zinc/91/21/76/1077912176.db2.gz ZTHIPQFJZBWJOW-OLMNPRSZSA-N 1 2 402.564 2.657 20 30 HFEDLO C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000806457199 1079727248 /nfs/dbraw/zinc/72/72/48/1079727248.db2.gz GOIAKJYHRGNDEO-OAHLLOKOSA-N 1 2 409.471 2.880 20 30 HFEDLO C#CCN(Cc1ccccc1)C(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000806540976 1079778569 /nfs/dbraw/zinc/77/85/69/1079778569.db2.gz NACMTTSOJQPCJA-UHFFFAOYSA-N 1 2 407.514 2.743 20 30 HFEDLO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000806842403 1080054734 /nfs/dbraw/zinc/05/47/34/1080054734.db2.gz LCXLXHDSIAZOAI-HNNXBMFYSA-N 1 2 418.295 2.687 20 30 HFEDLO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000806842404 1080054808 /nfs/dbraw/zinc/05/48/08/1080054808.db2.gz LCXLXHDSIAZOAI-OAHLLOKOSA-N 1 2 418.295 2.687 20 30 HFEDLO C=CCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)[NH2+][C@@H]1CC[C@@H](C(=O)OC)C1 ZINC001170521536 1080469348 /nfs/dbraw/zinc/46/93/48/1080469348.db2.gz ZAYNPBXOUGPCIA-ZACQAIPSSA-N 1 2 412.527 2.711 20 30 HFEDLO N#Cc1ccc(C[NH+]2CCC(C(=O)N3CCC(=O)CC3)CC2)c(Br)c1 ZINC001137638138 1080560206 /nfs/dbraw/zinc/56/02/06/1080560206.db2.gz SAPLYUXHQDEZPD-UHFFFAOYSA-N 1 2 404.308 2.724 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)c(C#N)c1)C2 ZINC001165010722 721704676 /nfs/dbraw/zinc/70/46/76/721704676.db2.gz KMGAZQBCIDBPRW-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)c(C#N)c1)C2 ZINC001165010722 721704679 /nfs/dbraw/zinc/70/46/79/721704679.db2.gz KMGAZQBCIDBPRW-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(Cc2ccccc2)C1=O ZINC000790738731 1078120949 /nfs/dbraw/zinc/12/09/49/1078120949.db2.gz SUNBRIXVMJPAQU-KRWDZBQOSA-N 1 2 416.572 2.948 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(Cc2ccccc2)C1=O ZINC000790738731 1078120950 /nfs/dbraw/zinc/12/09/50/1078120950.db2.gz SUNBRIXVMJPAQU-KRWDZBQOSA-N 1 2 416.572 2.948 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@H]2CC[N@@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746971 1078123922 /nfs/dbraw/zinc/12/39/22/1078123922.db2.gz BYKITNGMZVHSQU-IKGGRYGDSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746971 1078123925 /nfs/dbraw/zinc/12/39/25/1078123925.db2.gz BYKITNGMZVHSQU-IKGGRYGDSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@H]2CC[N@@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746971 1078123928 /nfs/dbraw/zinc/12/39/28/1078123928.db2.gz BYKITNGMZVHSQU-IKGGRYGDSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746971 1078123931 /nfs/dbraw/zinc/12/39/31/1078123931.db2.gz BYKITNGMZVHSQU-IKGGRYGDSA-N 1 2 418.588 2.975 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@@H+]([C@@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696103 1078271502 /nfs/dbraw/zinc/27/15/02/1078271502.db2.gz DXXQRNKEEVDQGT-LEWJYISDSA-N 1 2 412.449 2.892 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@H+]([C@@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696103 1078271504 /nfs/dbraw/zinc/27/15/04/1078271504.db2.gz DXXQRNKEEVDQGT-LEWJYISDSA-N 1 2 412.449 2.892 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@H]2C[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@@H]21 ZINC000793706177 1078276298 /nfs/dbraw/zinc/27/62/98/1078276298.db2.gz MWDGSRIMRCEZSD-XLIONFOSSA-N 1 2 412.534 2.888 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@H]2C[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@@H]21 ZINC000793706177 1078276303 /nfs/dbraw/zinc/27/63/03/1078276303.db2.gz MWDGSRIMRCEZSD-XLIONFOSSA-N 1 2 412.534 2.888 20 30 HFEDLO C=CCCN(OCc1ccccc1)C(=O)C(=O)NCC[N@@H+]1CCc2sccc2C1 ZINC000793857366 1078325016 /nfs/dbraw/zinc/32/50/16/1078325016.db2.gz FJPGHKLVKQSWRN-UHFFFAOYSA-N 1 2 413.543 2.759 20 30 HFEDLO C=CCCN(OCc1ccccc1)C(=O)C(=O)NCC[N@H+]1CCc2sccc2C1 ZINC000793857366 1078325019 /nfs/dbraw/zinc/32/50/19/1078325019.db2.gz FJPGHKLVKQSWRN-UHFFFAOYSA-N 1 2 413.543 2.759 20 30 HFEDLO C=CC[C@]1(C(=O)N2C[C@@H]([NH+]3CCOCC3)C[C@@H]2C)CCCN1C(=O)OC(C)(C)C ZINC000804437276 1078480135 /nfs/dbraw/zinc/48/01/35/1078480135.db2.gz BOBYDZRSPIWXAA-NPPFBWRTSA-N 1 2 407.555 2.654 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@@H]1CC[N@@H+](C)[C@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812325 1079286945 /nfs/dbraw/zinc/28/69/45/1079286945.db2.gz UXHJZVFPIFWYBY-ZCNNSNEGSA-N 1 2 414.456 2.655 20 30 HFEDLO C=CC[C@H](NC(=O)C(=O)N[C@@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1)c1ccncc1 ZINC000805812325 1079286949 /nfs/dbraw/zinc/28/69/49/1079286949.db2.gz UXHJZVFPIFWYBY-ZCNNSNEGSA-N 1 2 414.456 2.655 20 30 HFEDLO C#CCn1ccc(CN(CC)c2c(C(=O)OCC)c[nH+]c3cc4c(cc32)OCO4)n1 ZINC000788566078 1077208213 /nfs/dbraw/zinc/20/82/13/1077208213.db2.gz UWZFKFUCZMWUCO-UHFFFAOYSA-N 1 2 406.442 2.996 20 30 HFEDLO N#Cc1ccc(OC2CC[NH+](CN3C(=O)C[C@H](Cc4ccccc4)C3=O)CC2)cc1 ZINC000788769416 1077282551 /nfs/dbraw/zinc/28/25/51/1077282551.db2.gz FMAOQGOLRREUOH-FQEVSTJZSA-N 1 2 403.482 2.977 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CCOC)Cc2cc(Br)cc(OC)c2O)n1 ZINC000789762007 1077766142 /nfs/dbraw/zinc/76/61/42/1077766142.db2.gz PEJVYMLLOWTZHM-UHFFFAOYSA-N 1 2 408.296 2.642 20 30 HFEDLO C#CCn1ccc(C[N@H+](CCOC)Cc2cc(Br)cc(OC)c2O)n1 ZINC000789762007 1077766149 /nfs/dbraw/zinc/76/61/49/1077766149.db2.gz PEJVYMLLOWTZHM-UHFFFAOYSA-N 1 2 408.296 2.642 20 30 HFEDLO C=CCOC[C@@H]1c2nnn(CC)c2CC[N@@H+]1[C@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334396 1077946526 /nfs/dbraw/zinc/94/65/26/1077946526.db2.gz DBKBTUGQHPWUPB-FOIQADDNSA-N 1 2 415.494 2.948 20 30 HFEDLO C=CCOC[C@@H]1c2nnn(CC)c2CC[N@H+]1[C@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334396 1077946527 /nfs/dbraw/zinc/94/65/27/1077946527.db2.gz DBKBTUGQHPWUPB-FOIQADDNSA-N 1 2 415.494 2.948 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278550 1077983286 /nfs/dbraw/zinc/98/32/86/1077983286.db2.gz BBANLBWFEYGKFI-SJORKVTESA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278550 1077983290 /nfs/dbraw/zinc/98/32/90/1077983290.db2.gz BBANLBWFEYGKFI-SJORKVTESA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278550 1077983293 /nfs/dbraw/zinc/98/32/93/1077983293.db2.gz BBANLBWFEYGKFI-SJORKVTESA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278550 1077983296 /nfs/dbraw/zinc/98/32/96/1077983296.db2.gz BBANLBWFEYGKFI-SJORKVTESA-N 1 2 402.564 2.875 20 30 HFEDLO CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000792832557 1078007750 /nfs/dbraw/zinc/00/77/50/1078007750.db2.gz UJJQLUDYNJSTLA-IBGZPJMESA-N 1 2 412.534 2.848 20 30 HFEDLO N#CCn1c(=O)c2ccccc2nc1C[N@H+]1CCCN(c2ccc(F)c(F)c2)CC1 ZINC000792886619 1078017052 /nfs/dbraw/zinc/01/70/52/1078017052.db2.gz WZBJIAQZTYGFOU-UHFFFAOYSA-N 1 2 409.440 2.911 20 30 HFEDLO N#CCn1c(=O)c2ccccc2nc1C[N@@H+]1CCCN(c2ccc(F)c(F)c2)CC1 ZINC000792886619 1078017056 /nfs/dbraw/zinc/01/70/56/1078017056.db2.gz WZBJIAQZTYGFOU-UHFFFAOYSA-N 1 2 409.440 2.911 20 30 HFEDLO COC(=O)[C@H](Cn1cc[nH+]c1)NC(=O)c1ccc(Oc2cccc(F)c2C#N)cc1 ZINC000807281524 1080441741 /nfs/dbraw/zinc/44/17/41/1080441741.db2.gz WTWGTRKHBIGQEK-SFHVURJKSA-N 1 2 408.389 2.658 20 30 HFEDLO C#CCN(Cc1ccccc1)C(=O)C(=O)Nc1cccc([C@@H](C)[NH+]2CCOCC2)c1 ZINC000807404904 1080599498 /nfs/dbraw/zinc/59/94/98/1080599498.db2.gz HKTJNXDZROZOKA-LJQANCHMSA-N 1 2 405.498 2.680 20 30 HFEDLO CCCc1cc(C#N)c(N2CC[C@H]([NH+]3CCOCC3)C[C@]2(C)C(=O)OC)nc1Cl ZINC001164698793 719858536 /nfs/dbraw/zinc/85/85/36/719858536.db2.gz DSRUHYZGCGSBNK-LAUBAEHRSA-N 1 2 420.941 2.792 20 30 HFEDLO N#Cc1cc(F)c(Cl)nc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164947129 721968875 /nfs/dbraw/zinc/96/88/75/721968875.db2.gz PNKULRZMRKZTNG-UHFFFAOYSA-N 1 2 413.884 2.717 20 30 HFEDLO N#Cc1cc(F)c(Cl)nc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164947129 721968878 /nfs/dbraw/zinc/96/88/78/721968878.db2.gz PNKULRZMRKZTNG-UHFFFAOYSA-N 1 2 413.884 2.717 20 30 HFEDLO Cn1c[nH+]cc1CCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2C)cc1 ZINC000793136076 1078088069 /nfs/dbraw/zinc/08/80/69/1078088069.db2.gz XCFKRVMYKXTGCU-FCDQGJHFSA-N 1 2 417.535 2.584 20 30 HFEDLO CCOc1cc(C#N)cc(Br)c1OCC(=O)OCCc1c[nH+]cn1C ZINC000793248975 1078109920 /nfs/dbraw/zinc/10/99/20/1078109920.db2.gz AXGDUCMPLLQAHP-UHFFFAOYSA-N 1 2 408.252 2.618 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@@H+](Cn3c(=O)oc4cc(Br)ccc43)C2)nc1 ZINC000793606956 1078223815 /nfs/dbraw/zinc/22/38/15/1078223815.db2.gz MNSPAGNENUYDBR-AWEZNQCLSA-N 1 2 415.247 2.734 20 30 HFEDLO N#Cc1ccc(O[C@H]2CC[N@H+](Cn3c(=O)oc4cc(Br)ccc43)C2)nc1 ZINC000793606956 1078223819 /nfs/dbraw/zinc/22/38/19/1078223819.db2.gz MNSPAGNENUYDBR-AWEZNQCLSA-N 1 2 415.247 2.734 20 30 HFEDLO COC(=O)c1ccccc1CC1CC[NH+](Cn2cc3c(c(C#N)c2=O)CCC3)CC1 ZINC000793608743 1078227017 /nfs/dbraw/zinc/22/70/17/1078227017.db2.gz XCXBIFQMPHVFKW-UHFFFAOYSA-N 1 2 405.498 2.907 20 30 HFEDLO C[N@@H+]1CCN(C(=O)C[C@H](CC#N)c2ccccc2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637832 1078237447 /nfs/dbraw/zinc/23/74/47/1078237447.db2.gz KPIOGKUFEUBXKL-RBUKOAKNSA-N 1 2 400.523 2.741 20 30 HFEDLO C[N@H+]1CCN(C(=O)C[C@H](CC#N)c2ccccc2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000793637832 1078237448 /nfs/dbraw/zinc/23/74/48/1078237448.db2.gz KPIOGKUFEUBXKL-RBUKOAKNSA-N 1 2 400.523 2.741 20 30 HFEDLO NC(=NOCc1cccc(Br)n1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000793834609 1078321341 /nfs/dbraw/zinc/32/13/41/1078321341.db2.gz IJBFELLQNQTZGM-UHFFFAOYSA-N 1 2 405.296 2.513 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)N(CCC)CC[NH+]3CCCC3)cc2[nH]c1=S ZINC000804442741 1078509112 /nfs/dbraw/zinc/50/91/12/1078509112.db2.gz LWERKUYGSSZUSA-UHFFFAOYSA-N 1 2 400.548 2.819 20 30 HFEDLO C#C[C@@H](NC(=O)NCC1([NH+]2CCOCC2)CC(OCC)C1)c1ccc(Cl)cc1F ZINC000805367157 1079049366 /nfs/dbraw/zinc/04/93/66/1079049366.db2.gz YZZNAMPTTOJFKN-IPFXWSOASA-N 1 2 423.916 2.723 20 30 HFEDLO CC[N@@H+]1CCO[C@H](C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)C1 ZINC000805477839 1079092651 /nfs/dbraw/zinc/09/26/51/1079092651.db2.gz OWKADJXICALWSZ-IBGZPJMESA-N 1 2 416.522 2.684 20 30 HFEDLO CC[N@H+]1CCO[C@H](C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)C1 ZINC000805477839 1079092653 /nfs/dbraw/zinc/09/26/53/1079092653.db2.gz OWKADJXICALWSZ-IBGZPJMESA-N 1 2 416.522 2.684 20 30 HFEDLO N#Cc1ccccc1N1CCC[N@@H+](CN2C(=O)C[C@@H](Cc3ccccc3)C2=O)CC1 ZINC000788770172 1077283143 /nfs/dbraw/zinc/28/31/43/1077283143.db2.gz FODYNIBNSXTLBR-OAQYLSRUSA-N 1 2 402.498 2.646 20 30 HFEDLO N#Cc1ccccc1N1CCC[N@H+](CN2C(=O)C[C@@H](Cc3ccccc3)C2=O)CC1 ZINC000788770172 1077283148 /nfs/dbraw/zinc/28/31/48/1077283148.db2.gz FODYNIBNSXTLBR-OAQYLSRUSA-N 1 2 402.498 2.646 20 30 HFEDLO C=C(Br)C[N@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C1 ZINC001086599996 1077479644 /nfs/dbraw/zinc/47/96/44/1077479644.db2.gz UXWDMETVAPPULY-PHUPPTAPSA-N 1 2 417.347 2.903 20 30 HFEDLO C=C(Br)C[N@@H+]1C[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C1 ZINC001086599996 1077479647 /nfs/dbraw/zinc/47/96/47/1077479647.db2.gz UXWDMETVAPPULY-PHUPPTAPSA-N 1 2 417.347 2.903 20 30 HFEDLO Cn1cc([C@@H]2CN(C(=O)c3cccc(COc4cccc(C#N)c4)c3)CC[NH2+]2)cn1 ZINC001170102621 1077545071 /nfs/dbraw/zinc/54/50/71/1077545071.db2.gz SHTPFKJKZOHTEI-QFIPXVFZSA-N 1 2 401.470 2.657 20 30 HFEDLO C[C@@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCC(c2[nH+]cc3n2CCCC3)CC1 ZINC000789797240 1077802449 /nfs/dbraw/zinc/80/24/49/1077802449.db2.gz RXQAVMWWPAIEHW-INIZCTEOSA-N 1 2 421.501 2.855 20 30 HFEDLO COc1cc(C=NNc2[nH+]ccn2C)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000790301605 1077999239 /nfs/dbraw/zinc/99/92/39/1077999239.db2.gz FMOWPSMVEQZUEY-UHFFFAOYSA-N 1 2 400.460 2.951 20 30 HFEDLO C#CCCNC(=O)NC[C@@H]1CCC[N@H+]1Cc1ccc(I)cc1 ZINC000792942130 1078022524 /nfs/dbraw/zinc/02/25/24/1078022524.db2.gz XMFLQAOYIJSWKG-INIZCTEOSA-N 1 2 411.287 2.578 20 30 HFEDLO C#CCCNC(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccc(I)cc1 ZINC000792942130 1078022529 /nfs/dbraw/zinc/02/25/29/1078022529.db2.gz XMFLQAOYIJSWKG-INIZCTEOSA-N 1 2 411.287 2.578 20 30 HFEDLO C#C[C@@H](NC(=O)N(CCn1cc[nH+]c1)Cc1ccc(Br)o1)[C@@H]1CCCO1 ZINC000807138870 1080298884 /nfs/dbraw/zinc/29/88/84/1080298884.db2.gz KXIPYXLNDRTBLD-CVEARBPZSA-N 1 2 421.295 2.631 20 30 HFEDLO C#C[C@H](NC(=O)N(CCn1cc[nH+]c1)Cc1ccc(Br)o1)[C@@H]1CCCO1 ZINC000807138871 1080299121 /nfs/dbraw/zinc/29/91/21/1080299121.db2.gz KXIPYXLNDRTBLD-HOTGVXAUSA-N 1 2 421.295 2.631 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccc(C#N)c(Cl)n1)C2 ZINC001165007513 721695910 /nfs/dbraw/zinc/69/59/10/721695910.db2.gz DJJAGLWBPBNAJE-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccc(C#N)c(Cl)n1)C2 ZINC001165007513 721695912 /nfs/dbraw/zinc/69/59/12/721695912.db2.gz DJJAGLWBPBNAJE-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(C#N)cc(Cl)n1)C2 ZINC001165009806 721705180 /nfs/dbraw/zinc/70/51/80/721705180.db2.gz DUKCJNNFPOFEIA-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(C#N)cc(Cl)n1)C2 ZINC001165009806 721705185 /nfs/dbraw/zinc/70/51/85/721705185.db2.gz DUKCJNNFPOFEIA-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO COc1cc(C(F)(F)N2CC[NH+](CCc3ccccn3)CC2)c(C#N)c(Cl)n1 ZINC001165056281 722014938 /nfs/dbraw/zinc/01/49/38/722014938.db2.gz RSCUMNPWGKETOV-UHFFFAOYSA-N 1 2 407.852 2.920 20 30 HFEDLO CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H]([NH2+]Cc2ccc(Cl)cc2-n2cncn2)C1 ZINC000793079613 1078063642 /nfs/dbraw/zinc/06/36/42/1078063642.db2.gz ZWVGGSIMBTXGKO-GDBMZVCRSA-N 1 2 402.886 2.769 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@H]([N@@H+]3CC[C@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707808 1078277355 /nfs/dbraw/zinc/27/73/55/1078277355.db2.gz WESSXLWNYAJTDI-WMZOPIPTSA-N 1 2 410.861 2.700 20 30 HFEDLO Cc1ccc(N2C(=O)C[C@H]([N@H+]3CC[C@H](Oc4ccc(C#N)cn4)C3)C2=O)cc1Cl ZINC000793707808 1078277356 /nfs/dbraw/zinc/27/73/56/1078277356.db2.gz WESSXLWNYAJTDI-WMZOPIPTSA-N 1 2 410.861 2.700 20 30 HFEDLO N#Cc1ccccc1Oc1ccccc1C(=O)NCC1([NH+]2CCOCC2)CCOCC1 ZINC001129554681 1078544869 /nfs/dbraw/zinc/54/48/69/1078544869.db2.gz BAFGJTZUFUFRKC-UHFFFAOYSA-N 1 2 421.497 2.962 20 30 HFEDLO CCOc1ccc(N(CCC#N)C(=O)C[N@@H+]2CCCC[C@@H]2COC(=O)NC)cc1 ZINC000805825817 1079295137 /nfs/dbraw/zinc/29/51/37/1079295137.db2.gz GWYFVKAEBYHEDQ-GOSISDBHSA-N 1 2 402.495 2.542 20 30 HFEDLO CCOc1ccc(N(CCC#N)C(=O)C[N@H+]2CCCC[C@@H]2COC(=O)NC)cc1 ZINC000805825817 1079295145 /nfs/dbraw/zinc/29/51/45/1079295145.db2.gz GWYFVKAEBYHEDQ-GOSISDBHSA-N 1 2 402.495 2.542 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000806184653 1079477951 /nfs/dbraw/zinc/47/79/51/1079477951.db2.gz JURNBIUFMUWNAI-FQEVSTJZSA-N 1 2 404.514 2.830 20 30 HFEDLO Cc1nn(C)c(N2CC[NH+](Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c1C#N ZINC000788268530 1077093896 /nfs/dbraw/zinc/09/38/96/1077093896.db2.gz FIWNIMPREJPOSM-UHFFFAOYSA-N 1 2 423.521 2.821 20 30 HFEDLO NC(=NOCc1ncc(Br)s1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000788501448 1077183696 /nfs/dbraw/zinc/18/36/96/1077183696.db2.gz DQNADPKLHYKHOE-UHFFFAOYSA-N 1 2 411.325 2.575 20 30 HFEDLO C=CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C[N@@H+](CC(N)=O)CC3)cc1OC ZINC000788833863 1077314609 /nfs/dbraw/zinc/31/46/09/1077314609.db2.gz ZDXANDPODAOUEX-WEVVVXLNSA-N 1 2 421.497 2.755 20 30 HFEDLO C=CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C[N@H+](CC(N)=O)CC3)cc1OC ZINC000788833863 1077314612 /nfs/dbraw/zinc/31/46/12/1077314612.db2.gz ZDXANDPODAOUEX-WEVVVXLNSA-N 1 2 421.497 2.755 20 30 HFEDLO C[C@H](c1cccc(N2CCOC2=O)c1)[N@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000789367386 1077540706 /nfs/dbraw/zinc/54/07/06/1077540706.db2.gz YHNDXKBNRLHKHE-MRXNPFEDSA-N 1 2 413.499 2.982 20 30 HFEDLO C[C@H](c1cccc(N2CCOC2=O)c1)[N@@H+](C)CCS(=O)(=O)c1cccc(C#N)c1 ZINC000789367386 1077540707 /nfs/dbraw/zinc/54/07/07/1077540707.db2.gz YHNDXKBNRLHKHE-MRXNPFEDSA-N 1 2 413.499 2.982 20 30 HFEDLO C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000746818462 1077571628 /nfs/dbraw/zinc/57/16/28/1077571628.db2.gz CKLTUILIAITUTM-KRWDZBQOSA-N 1 2 400.523 2.705 20 30 HFEDLO C[N@H+]([C@H]1CCN(Cc2ccccc2)C1=O)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526013 1077621292 /nfs/dbraw/zinc/62/12/92/1077621292.db2.gz PKWZMRRUYQUFMT-YADHBBJMSA-N 1 2 402.498 2.787 20 30 HFEDLO C[N@@H+]([C@H]1CCN(Cc2ccccc2)C1=O)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000789526013 1077621293 /nfs/dbraw/zinc/62/12/93/1077621293.db2.gz PKWZMRRUYQUFMT-YADHBBJMSA-N 1 2 402.498 2.787 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278549 1077983278 /nfs/dbraw/zinc/98/32/78/1077983278.db2.gz BBANLBWFEYGKFI-IRXDYDNUSA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278549 1077983279 /nfs/dbraw/zinc/98/32/79/1077983279.db2.gz BBANLBWFEYGKFI-IRXDYDNUSA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790278549 1077983280 /nfs/dbraw/zinc/98/32/80/1077983280.db2.gz BBANLBWFEYGKFI-IRXDYDNUSA-N 1 2 402.564 2.875 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790278549 1077983283 /nfs/dbraw/zinc/98/32/83/1077983283.db2.gz BBANLBWFEYGKFI-IRXDYDNUSA-N 1 2 402.564 2.875 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@@H+]1C[C@@H](O)COc1ccc(CC#N)cc1)C(=O)OC(C)(C)C ZINC000792914359 1078024586 /nfs/dbraw/zinc/02/45/86/1078024586.db2.gz FNUGKLRYFMXIMQ-GBESFXJTSA-N 1 2 421.513 2.772 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@H+]1C[C@@H](O)COc1ccc(CC#N)cc1)C(=O)OC(C)(C)C ZINC000792914359 1078024589 /nfs/dbraw/zinc/02/45/89/1078024589.db2.gz FNUGKLRYFMXIMQ-GBESFXJTSA-N 1 2 421.513 2.772 20 30 HFEDLO C#CCCCNC(=O)C(=O)N(CCCn1cc[nH+]c1)Cc1c(F)cccc1Cl ZINC000806909451 1080115234 /nfs/dbraw/zinc/11/52/34/1080115234.db2.gz GQIODWTYTDSRRR-UHFFFAOYSA-N 1 2 404.873 2.624 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(Cl)ncc1C#N)C2 ZINC001165010741 721704568 /nfs/dbraw/zinc/70/45/68/721704568.db2.gz LLBDGQDDXQMXRC-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(Cl)ncc1C#N)C2 ZINC001165010741 721704575 /nfs/dbraw/zinc/70/45/75/721704575.db2.gz LLBDGQDDXQMXRC-UHFFFAOYSA-N 1 2 409.872 2.994 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@@H]2CC[N@@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746977 1078123858 /nfs/dbraw/zinc/12/38/58/1078123858.db2.gz BYKITNGMZVHSQU-ZACQAIPSSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N([C@@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746977 1078123860 /nfs/dbraw/zinc/12/38/60/1078123860.db2.gz BYKITNGMZVHSQU-ZACQAIPSSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@@H]2CC[N@@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746977 1078123861 /nfs/dbraw/zinc/12/38/61/1078123861.db2.gz BYKITNGMZVHSQU-ZACQAIPSSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@@H]1SC(=Nc2ccsc2)N([C@@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O)NC1CC1 ZINC000790746977 1078123863 /nfs/dbraw/zinc/12/38/63/1078123863.db2.gz BYKITNGMZVHSQU-ZACQAIPSSA-N 1 2 418.588 2.975 20 30 HFEDLO CC(C)(C)OC(=O)NCC1CC[NH+](Cn2cc3c(c(C#N)c2=O)CCCC3)CC1 ZINC000793489077 1078190954 /nfs/dbraw/zinc/19/09/54/1078190954.db2.gz BDOPNOZFFLKACN-UHFFFAOYSA-N 1 2 400.523 2.793 20 30 HFEDLO C[N@@H+]1CCN(C(=O)c2ccc(C(C)(C)C#N)cc2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000793638512 1078238016 /nfs/dbraw/zinc/23/80/16/1078238016.db2.gz NXEJZLKKOAQBPK-SFHVURJKSA-N 1 2 400.523 2.769 20 30 HFEDLO C[N@H+]1CCN(C(=O)c2ccc(C(C)(C)C#N)cc2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000793638512 1078238018 /nfs/dbraw/zinc/23/80/18/1078238018.db2.gz NXEJZLKKOAQBPK-SFHVURJKSA-N 1 2 400.523 2.769 20 30 HFEDLO N#Cc1cccn(C[NH+]2CCC([C@H]3C[C@H]3NC(=O)OCc3ccccc3)CC2)c1=O ZINC000793657745 1078242243 /nfs/dbraw/zinc/24/22/43/1078242243.db2.gz XFCPPLFBJCPIIJ-NHCUHLMSSA-N 1 2 406.486 2.704 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(c3c(C#N)nnc4ccccc43)C2)CC1 ZINC000804835379 1078677638 /nfs/dbraw/zinc/67/76/38/1078677638.db2.gz SYERCLLSMTWTSX-INIZCTEOSA-N 1 2 408.506 2.633 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(C(=O)NCC3CCC(C#N)CC3)C2)CC1 ZINC000805445858 1079069893 /nfs/dbraw/zinc/06/98/93/1079069893.db2.gz CPCOBNRHLGAOJW-ACBHZAAOSA-N 1 2 419.570 2.653 20 30 HFEDLO COc1cc(C#N)ccc1OCCOC(=O)C[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000805463621 1079085673 /nfs/dbraw/zinc/08/56/73/1079085673.db2.gz FXHOABPCXOCGOK-FQEVSTJZSA-N 1 2 410.470 2.780 20 30 HFEDLO COc1cc(C#N)ccc1OCCOC(=O)C[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000805463621 1079085676 /nfs/dbraw/zinc/08/56/76/1079085676.db2.gz FXHOABPCXOCGOK-FQEVSTJZSA-N 1 2 410.470 2.780 20 30 HFEDLO C#CCn1ccc(C[N@H+](CCOC)C[C@H](O)c2ccc(F)c(Br)c2)n1 ZINC000789323614 1077519273 /nfs/dbraw/zinc/51/92/73/1077519273.db2.gz POEGQLRWSVKNSS-SFHVURJKSA-N 1 2 410.287 2.600 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CCOC)C[C@H](O)c2ccc(F)c(Br)c2)n1 ZINC000789323614 1077519277 /nfs/dbraw/zinc/51/92/77/1077519277.db2.gz POEGQLRWSVKNSS-SFHVURJKSA-N 1 2 410.287 2.600 20 30 HFEDLO Cn1cc([C@@H]2CN(C(=O)c3cccc(COc4ccc(C#N)cc4)c3)CC[NH2+]2)cn1 ZINC001170102172 1077526445 /nfs/dbraw/zinc/52/64/45/1077526445.db2.gz MWINVHSHIPWHPS-QFIPXVFZSA-N 1 2 401.470 2.657 20 30 HFEDLO NC(=O)c1ccc(C[NH+]2CCN(C(=O)C#Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000790321639 1077996849 /nfs/dbraw/zinc/99/68/49/1077996849.db2.gz YILZJRJTVXNSLT-UHFFFAOYSA-N 1 2 415.415 2.500 20 30 HFEDLO N#Cc1ccc(-c2cccc(CNC(=O)C(=O)NCc3ccn4cc[nH+]c4c3)c2)s1 ZINC000806986328 1080197790 /nfs/dbraw/zinc/19/77/90/1080197790.db2.gz JWIXUHIJZRBNSS-UHFFFAOYSA-N 1 2 415.478 2.867 20 30 HFEDLO CN(CCCn1cc[nH+]c1)C(=O)C(=O)NCc1cccc(-c2ccc(C#N)s2)c1 ZINC000807250084 1080406786 /nfs/dbraw/zinc/40/67/86/1080406786.db2.gz QNHUZZYVGITHFW-UHFFFAOYSA-N 1 2 407.499 2.648 20 30 HFEDLO CCCc1cc(C#N)c(N2CC[C@@H]([NH+]3CCOCC3)C[C@]2(C)C(=O)OC)nc1Cl ZINC001164698786 719858718 /nfs/dbraw/zinc/85/87/18/719858718.db2.gz DSRUHYZGCGSBNK-DYESRHJHSA-N 1 2 420.941 2.792 20 30 HFEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncccc1C#C[Si](C)(C)C ZINC001164705619 719861268 /nfs/dbraw/zinc/86/12/68/719861268.db2.gz UWEUNZLYATWVEP-SIKLNZKXSA-N 1 2 415.610 2.543 20 30 HFEDLO Cn1ccnc1[C@@](O)(C[NH2+]Cc1c(F)cccc1OC(F)(F)F)C(F)(F)F ZINC000790533799 1078052620 /nfs/dbraw/zinc/05/26/20/1078052620.db2.gz MEURGWXHXLFGKB-ZDUSSCGKSA-N 1 2 401.282 2.998 20 30 HFEDLO O=C(CC1SC(=Nc2ccsc2)N(C2CC[NH+](C3CC3)CC2)C1=O)NC1CC1 ZINC000790742257 1078121957 /nfs/dbraw/zinc/12/19/57/1078121957.db2.gz MCBWPFRBJCFZFU-QGZVFWFLSA-N 1 2 418.588 2.975 20 30 HFEDLO O=C(C[C@H]1SC(=Nc2ccsc2)N(C2CC[NH+](C3CC3)CC2)C1=O)NC1CC1 ZINC000790742257 1078121958 /nfs/dbraw/zinc/12/19/58/1078121958.db2.gz MCBWPFRBJCFZFU-QGZVFWFLSA-N 1 2 418.588 2.975 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@]2(CC[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)C1 ZINC000793511403 1078195343 /nfs/dbraw/zinc/19/53/43/1078195343.db2.gz JSRZRTNOOJYNTB-HSZRJFAPSA-N 1 2 412.534 2.889 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@]2(CC[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)C2)C1 ZINC000793511403 1078195345 /nfs/dbraw/zinc/19/53/45/1078195345.db2.gz JSRZRTNOOJYNTB-HSZRJFAPSA-N 1 2 412.534 2.889 20 30 HFEDLO CC[C@H](C#N)Oc1cc(CNC(=O)[C@@H]2COCC[N@@H+]2C2CCCC2)ccc1OC ZINC000793502471 1078204439 /nfs/dbraw/zinc/20/44/39/1078204439.db2.gz OVJMWQGDXPSTGF-MOPGFXCFSA-N 1 2 401.507 2.636 20 30 HFEDLO CC[C@H](C#N)Oc1cc(CNC(=O)[C@@H]2COCC[N@H+]2C2CCCC2)ccc1OC ZINC000793502471 1078204442 /nfs/dbraw/zinc/20/44/42/1078204442.db2.gz OVJMWQGDXPSTGF-MOPGFXCFSA-N 1 2 401.507 2.636 20 30 HFEDLO Cc1cc(Oc2ccccc2C#N)ncc1NC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC001130483284 1079407828 /nfs/dbraw/zinc/40/78/28/1079407828.db2.gz NPLYSCAQTSCDLD-NQIIRXRSSA-N 1 2 422.485 2.872 20 30 HFEDLO C#CC[NH+]1CCC(C(=O)NCC[C@H]2C(=O)N(Cc3ccccc3C)N=C2CC)CC1 ZINC000788214372 1077081125 /nfs/dbraw/zinc/08/11/25/1077081125.db2.gz HLIYYHCBABBPMP-OAQYLSRUSA-N 1 2 408.546 2.571 20 30 HFEDLO N#Cc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1Br ZINC000788605569 1077221298 /nfs/dbraw/zinc/22/12/98/1077221298.db2.gz LZWVBMJZOIXGMK-UHFFFAOYSA-N 1 2 417.288 2.985 20 30 HFEDLO C#CCn1ccc(CN(CC)C(=O)NC2CC[NH+](c3ccc(N(C)C)cc3)CC2)n1 ZINC000789039214 1077391386 /nfs/dbraw/zinc/39/13/86/1077391386.db2.gz MPMJUWAMTXAQEQ-UHFFFAOYSA-N 1 2 408.550 2.783 20 30 HFEDLO C[N@H+](CC(=O)[C@H](C#N)c1nc2ccccc2s1)C1CCN(c2cnccn2)CC1 ZINC000789366556 1077540388 /nfs/dbraw/zinc/54/03/88/1077540388.db2.gz PPGAGAPIPXRGEI-INIZCTEOSA-N 1 2 406.515 2.863 20 30 HFEDLO C[N@@H+](CC(=O)[C@H](C#N)c1nc2ccccc2s1)C1CCN(c2cnccn2)CC1 ZINC000789366556 1077540394 /nfs/dbraw/zinc/54/03/94/1077540394.db2.gz PPGAGAPIPXRGEI-INIZCTEOSA-N 1 2 406.515 2.863 20 30 HFEDLO Cn1cc([C@H]2CN(C(=O)c3cccc(COc4cccc(C#N)c4)c3)CC[NH2+]2)cn1 ZINC001170102620 1077545155 /nfs/dbraw/zinc/54/51/55/1077545155.db2.gz SHTPFKJKZOHTEI-JOCHJYFZSA-N 1 2 401.470 2.657 20 30 HFEDLO Cc1ccc[n+](C(C(=O)C2C=CC(=NS(C)(=O)=O)C=C2)C(=S)NC2(C)CC2)c1 ZINC000789421218 1077552446 /nfs/dbraw/zinc/55/24/46/1077552446.db2.gz RZFRTBISCJMFLH-UHFFFAOYSA-O 1 2 418.564 2.819 20 30 HFEDLO NC(=[NH+]OC[C@@H]1CCCS(=O)(=O)C1)c1ccc(COc2ccccc2F)cc1 ZINC000789589720 1077672841 /nfs/dbraw/zinc/67/28/41/1077672841.db2.gz GJTRYIXTUJPAPO-INIZCTEOSA-N 1 2 406.479 2.866 20 30 HFEDLO C#Cc1cccc(NC(=O)CN(C)C(=O)[C@H](c2ccccc2)[NH+]2CCSCC2)c1 ZINC000746835091 1077706840 /nfs/dbraw/zinc/70/68/40/1077706840.db2.gz LGQPCGRHCQJLHL-QFIPXVFZSA-N 1 2 407.539 2.855 20 30 HFEDLO COc1ccc(OC)c2c1C[N@H+](Cc1cn(CCC#N)nc1-c1ccncc1)C[C@H]2O ZINC000789724774 1077760708 /nfs/dbraw/zinc/76/07/08/1077760708.db2.gz XOYJZWWUWQALQE-LJQANCHMSA-N 1 2 419.485 2.925 20 30 HFEDLO COc1ccc(OC)c2c1C[N@@H+](Cc1cn(CCC#N)nc1-c1ccncc1)C[C@H]2O ZINC000789724774 1077760712 /nfs/dbraw/zinc/76/07/12/1077760712.db2.gz XOYJZWWUWQALQE-LJQANCHMSA-N 1 2 419.485 2.925 20 30 HFEDLO CC1(C)CN=C(N2CC[NH+](Cc3cn(CCC#N)nc3-c3ccncc3)CC2)S1 ZINC000789729320 1077762932 /nfs/dbraw/zinc/76/29/32/1077762932.db2.gz TWHKOVUOCUTBFZ-UHFFFAOYSA-N 1 2 409.563 2.858 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CC)Cc2ccc(OCCN3CCOCC3)c(Cl)c2)n1 ZINC000789759551 1077764416 /nfs/dbraw/zinc/76/44/16/1077764416.db2.gz VKFAHJNHELVPRW-UHFFFAOYSA-N 1 2 416.953 2.903 20 30 HFEDLO C#CCn1ccc(C[N@H+](CC)Cc2ccc(OCCN3CCOCC3)c(Cl)c2)n1 ZINC000789759551 1077764421 /nfs/dbraw/zinc/76/44/21/1077764421.db2.gz VKFAHJNHELVPRW-UHFFFAOYSA-N 1 2 416.953 2.903 20 30 HFEDLO COCCN(C)c1ccc(C=[NH+]Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)cn1 ZINC000790158691 1077961782 /nfs/dbraw/zinc/96/17/82/1077961782.db2.gz SZIQXIBMJXTHEA-UHFFFAOYSA-N 1 2 416.425 2.904 20 30 HFEDLO COC(=O)CC[N@@H+](Cc1cccc(Br)c1)Cn1cccc(C#N)c1=O ZINC000790455932 1078036938 /nfs/dbraw/zinc/03/69/38/1078036938.db2.gz RFNRJRMKWKNVEN-UHFFFAOYSA-N 1 2 404.264 2.505 20 30 HFEDLO COC(=O)CC[N@H+](Cc1cccc(Br)c1)Cn1cccc(C#N)c1=O ZINC000790455932 1078036942 /nfs/dbraw/zinc/03/69/42/1078036942.db2.gz RFNRJRMKWKNVEN-UHFFFAOYSA-N 1 2 404.264 2.505 20 30 HFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cc(C#C[Si](C)(C)C)ccn1 ZINC001164705665 719877754 /nfs/dbraw/zinc/87/77/54/719877754.db2.gz NOEBUOVWXJNFCD-DENIHFKCSA-N 1 2 415.610 2.543 20 30 HFEDLO N#Cc1cc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)nc2ccccc12 ZINC001164914013 721793746 /nfs/dbraw/zinc/79/37/46/721793746.db2.gz JYKNMJYGSQNINK-XMMPIXPASA-N 1 2 415.497 2.609 20 30 HFEDLO N#Cc1cc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)nc2ccccc12 ZINC001164914013 721793748 /nfs/dbraw/zinc/79/37/48/721793748.db2.gz JYKNMJYGSQNINK-XMMPIXPASA-N 1 2 415.497 2.609 20 30 HFEDLO C#C[C@H](C)NC(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccc(I)cc1 ZINC000793060763 1078069254 /nfs/dbraw/zinc/06/92/54/1078069254.db2.gz DGGWSVMCLKRZBT-BBRMVZONSA-N 1 2 411.287 2.577 20 30 HFEDLO C#C[C@H](C)NC(=O)NC[C@@H]1CCC[N@H+]1Cc1ccc(I)cc1 ZINC000793060763 1078069258 /nfs/dbraw/zinc/06/92/58/1078069258.db2.gz DGGWSVMCLKRZBT-BBRMVZONSA-N 1 2 411.287 2.577 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c[nH+]2)c1 ZINC000793119378 1078084603 /nfs/dbraw/zinc/08/46/03/1078084603.db2.gz XMGUZFWOVQXSAQ-NKFKGCMQSA-N 1 2 403.508 2.574 20 30 HFEDLO CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)CCc2c[nH+]c[nH]2)c1 ZINC000793119378 1078084604 /nfs/dbraw/zinc/08/46/04/1078084604.db2.gz XMGUZFWOVQXSAQ-NKFKGCMQSA-N 1 2 403.508 2.574 20 30 HFEDLO C[C@@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)C#Cc1ccc(C(F)(F)F)cc1 ZINC000790656484 1078095097 /nfs/dbraw/zinc/09/50/97/1078095097.db2.gz VYHSXWPAFQVQPV-KRWDZBQOSA-N 1 2 416.447 2.779 20 30 HFEDLO N#Cc1ccc(OC2CC[NH+](CN3C(=O)C[C@@H](Cc4ccccc4)C3=O)CC2)cc1 ZINC000788769418 1077282567 /nfs/dbraw/zinc/28/25/67/1077282567.db2.gz FMAOQGOLRREUOH-HXUWFJFHSA-N 1 2 403.482 2.977 20 30 HFEDLO C[C@H](/N=C1/SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C)c1cccs1 ZINC000790021045 1077916841 /nfs/dbraw/zinc/91/68/41/1077916841.db2.gz IBZUENVKBNAULD-NMTRVWEVSA-N 1 2 408.593 2.585 20 30 HFEDLO C[C@H](/N=C1/S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C)c1cccs1 ZINC000790021045 1077916843 /nfs/dbraw/zinc/91/68/43/1077916843.db2.gz IBZUENVKBNAULD-NMTRVWEVSA-N 1 2 408.593 2.585 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C ZINC000792914001 1078024716 /nfs/dbraw/zinc/02/47/16/1078024716.db2.gz BWPMIJUTSOTZLI-BZSNNMDCSA-N 1 2 407.486 2.577 20 30 HFEDLO CN(C[C@@H]1C[C@H](F)C[N@H+]1C[C@H](O)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C ZINC000792914001 1078024721 /nfs/dbraw/zinc/02/47/21/1078024721.db2.gz BWPMIJUTSOTZLI-BZSNNMDCSA-N 1 2 407.486 2.577 20 30 HFEDLO C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)N[C@@H](Cn2cc[nH+]c2)C(C)(C)C)cc1 ZINC000806456416 1079725303 /nfs/dbraw/zinc/72/53/03/1079725303.db2.gz NCZZZVVQKBUGNZ-PBHICJAKSA-N 1 2 403.508 2.805 20 30 HFEDLO C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000806457198 1079727324 /nfs/dbraw/zinc/72/73/24/1079727324.db2.gz GOIAKJYHRGNDEO-HNNXBMFYSA-N 1 2 409.471 2.880 20 30 HFEDLO C#Cc1cncc(C(=O)NCc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2)c1 ZINC000806502513 1079753843 /nfs/dbraw/zinc/75/38/43/1079753843.db2.gz LYSFFZKYQXMDIV-UHFFFAOYSA-N 1 2 415.472 2.854 20 30 HFEDLO N#Cc1ccc(NC(=O)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1Br ZINC000806867337 1080068460 /nfs/dbraw/zinc/06/84/60/1080068460.db2.gz JOWDZEHSNMHYSD-UHFFFAOYSA-N 1 2 424.258 2.761 20 30 HFEDLO N#Cc1ccc(-c2cccc(CNC(=O)C(=O)N3CCC(n4cc[nH+]c4)CC3)c2)s1 ZINC000807250107 1080406836 /nfs/dbraw/zinc/40/68/36/1080406836.db2.gz RCQVUGYTTZRDKZ-UHFFFAOYSA-N 1 2 419.510 2.963 20 30 HFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncccc1C#C[Si](C)(C)C ZINC001164705617 719861187 /nfs/dbraw/zinc/86/11/87/719861187.db2.gz UWEUNZLYATWVEP-DENIHFKCSA-N 1 2 415.610 2.543 20 30 HFEDLO CSc1nc(Cl)c(C#N)c(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)n1 ZINC001165009163 721693136 /nfs/dbraw/zinc/69/31/36/721693136.db2.gz NTEIBLSKYRHBHK-UHFFFAOYSA-N 1 2 406.947 2.566 20 30 HFEDLO CSc1nc(Cl)c(C#N)c(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)n1 ZINC001165009163 721693137 /nfs/dbraw/zinc/69/31/37/721693137.db2.gz NTEIBLSKYRHBHK-UHFFFAOYSA-N 1 2 406.947 2.566 20 30 HFEDLO CSc1nc(Cl)c(C=NO)c(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)n1 ZINC001165010223 721699441 /nfs/dbraw/zinc/69/94/41/721699441.db2.gz FSBKFCAWPSBXEJ-UHFFFAOYSA-N 1 2 424.962 2.502 20 30 HFEDLO CSc1nc(Cl)c(C=NO)c(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)n1 ZINC001165010223 721699447 /nfs/dbraw/zinc/69/94/47/721699447.db2.gz FSBKFCAWPSBXEJ-UHFFFAOYSA-N 1 2 424.962 2.502 20 30 HFEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790738177 1078120248 /nfs/dbraw/zinc/12/02/48/1078120248.db2.gz ZNDSZAFYCNIPKU-HNNXBMFYSA-N 1 2 406.533 2.541 20 30 HFEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(Cc2ccco2)C1=O ZINC000790738177 1078120251 /nfs/dbraw/zinc/12/02/51/1078120251.db2.gz ZNDSZAFYCNIPKU-HNNXBMFYSA-N 1 2 406.533 2.541 20 30 HFEDLO C#CCn1ccc(C[N@@H+](CCOC)Cc2cccc(I)c2)n1 ZINC000793591860 1078217697 /nfs/dbraw/zinc/21/76/97/1078217697.db2.gz SAALHBJMECMAKE-UHFFFAOYSA-N 1 2 409.271 2.770 20 30 HFEDLO C#CCn1ccc(C[N@H+](CCOC)Cc2cccc(I)c2)n1 ZINC000793591860 1078217700 /nfs/dbraw/zinc/21/77/00/1078217700.db2.gz SAALHBJMECMAKE-UHFFFAOYSA-N 1 2 409.271 2.770 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@@H+]([C@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696116 1078271563 /nfs/dbraw/zinc/27/15/63/1078271563.db2.gz DXXQRNKEEVDQGT-RTWAWAEBSA-N 1 2 412.449 2.892 20 30 HFEDLO N#Cc1ccc(O[C@@H]2CC[N@H+]([C@H]3CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)nc1 ZINC000793696116 1078271565 /nfs/dbraw/zinc/27/15/65/1078271565.db2.gz DXXQRNKEEVDQGT-RTWAWAEBSA-N 1 2 412.449 2.892 20 30 HFEDLO CC[N@@H+]1CCO[C@@H](C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)C1 ZINC000805477845 1079092557 /nfs/dbraw/zinc/09/25/57/1079092557.db2.gz OWKADJXICALWSZ-LJQANCHMSA-N 1 2 416.522 2.684 20 30 HFEDLO CC[N@H+]1CCO[C@@H](C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)C1 ZINC000805477845 1079092563 /nfs/dbraw/zinc/09/25/63/1079092563.db2.gz OWKADJXICALWSZ-LJQANCHMSA-N 1 2 416.522 2.684 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)Nc3ccn(C4CC[NH+](C)CC4)n3)cc2[nH]c1=S ZINC000787771726 1076942233 /nfs/dbraw/zinc/94/22/33/1076942233.db2.gz VMVBQUYCGVAXLP-UHFFFAOYSA-N 1 2 424.530 2.587 20 30 HFEDLO C=CCCCCNC(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(Br)c1 ZINC000787897168 1077003405 /nfs/dbraw/zinc/00/34/05/1077003405.db2.gz WRAMINFVCDFYCH-UHFFFAOYSA-N 1 2 423.355 2.612 20 30 HFEDLO CCOc1ccc(C[NH+]2CCN(C(=O)NCc3ccc(OC)c(C#N)c3)CC2)cc1 ZINC000746767786 1077335207 /nfs/dbraw/zinc/33/52/07/1077335207.db2.gz BDJOHDZFRKSHET-UHFFFAOYSA-N 1 2 408.502 2.993 20 30 HFEDLO N#C[C@@H](c1ccccc1)c1ccc(NC(=O)C(=O)Nc2nc(Cl)cc(NN)[nH+]2)cc1 ZINC000789600098 1077703972 /nfs/dbraw/zinc/70/39/72/1077703972.db2.gz VLFXBYIYUFRRKS-HNNXBMFYSA-N 1 2 421.848 2.648 20 30 HFEDLO C=CCOC[C@H]1c2nnn(CC)c2CC[N@@H+]1[C@@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334399 1077946588 /nfs/dbraw/zinc/94/65/88/1077946588.db2.gz DBKBTUGQHPWUPB-YWZLYKJASA-N 1 2 415.494 2.948 20 30 HFEDLO C=CCOC[C@H]1c2nnn(CC)c2CC[N@H+]1[C@@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170334399 1077946589 /nfs/dbraw/zinc/94/65/89/1077946589.db2.gz DBKBTUGQHPWUPB-YWZLYKJASA-N 1 2 415.494 2.948 20 30 HFEDLO CC(C)n1ncc2c1C[C@@H](N1CC(=O)C(=C3N(C)c4ccccc4N3C)C1=[NH2+])CC2 ZINC000790103884 1077949900 /nfs/dbraw/zinc/94/99/00/1077949900.db2.gz NELBPJTWFDYRRD-INIZCTEOSA-N 1 2 404.518 2.981 20 30 HFEDLO C#Cc1cccc(NC(=S)N2CC[NH+]([C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)c1 ZINC000806608464 1079849229 /nfs/dbraw/zinc/84/92/29/1079849229.db2.gz GLWQTTUVOZKRCG-LJQANCHMSA-N 1 2 414.575 2.992 20 30 HFEDLO COc1cc(C(F)(F)N2CCc3onc(Cn4cc[nH+]c4)c3C2)c(C#N)c(Cl)n1 ZINC001164676815 719564818 /nfs/dbraw/zinc/56/48/18/719564818.db2.gz GCRZUNFECGIGQP-UHFFFAOYSA-N 1 2 420.807 2.956 20 30 HFEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1c(C#N)cnc3cnc(Cl)cc31)C2 ZINC001165010865 721696588 /nfs/dbraw/zinc/69/65/88/721696588.db2.gz XQFAOPBVFKDQCQ-UHFFFAOYSA-N 1 2 410.913 2.997 20 30 HFEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1c(C#N)cnc3cnc(Cl)cc31)C2 ZINC001165010865 721696593 /nfs/dbraw/zinc/69/65/93/721696593.db2.gz XQFAOPBVFKDQCQ-UHFFFAOYSA-N 1 2 410.913 2.997 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(CC(F)(F)F)C1=O ZINC000790739017 1078120648 /nfs/dbraw/zinc/12/06/48/1078120648.db2.gz WLBRNIAFQJAMTL-LBPRGKRZSA-N 1 2 422.498 2.700 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(CC(F)(F)F)C1=O ZINC000790739017 1078120650 /nfs/dbraw/zinc/12/06/50/1078120650.db2.gz WLBRNIAFQJAMTL-LBPRGKRZSA-N 1 2 422.498 2.700 20 30 HFEDLO C[C@@H](CN1CCOCC1)[N@@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCCC2 ZINC000793491515 1078200679 /nfs/dbraw/zinc/20/06/79/1078200679.db2.gz TUDZKDBRICFRJZ-FQEVSTJZSA-N 1 2 420.557 2.779 20 30 HFEDLO C[C@@H](CN1CCOCC1)[N@H+](Cc1ccccc1)Cn1cc2c(c(C#N)c1=O)CCCC2 ZINC000793491515 1078200683 /nfs/dbraw/zinc/20/06/83/1078200683.db2.gz TUDZKDBRICFRJZ-FQEVSTJZSA-N 1 2 420.557 2.779 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@H]2C[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@H]21 ZINC000793706180 1078276344 /nfs/dbraw/zinc/27/63/44/1078276344.db2.gz MWDGSRIMRCEZSD-YLJYHZDGSA-N 1 2 412.534 2.888 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[C@@H]2C[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC[C@H]21 ZINC000793706180 1078276349 /nfs/dbraw/zinc/27/63/49/1078276349.db2.gz MWDGSRIMRCEZSD-YLJYHZDGSA-N 1 2 412.534 2.888 20 30 HFEDLO C=CC[C@]1(C(=O)N2C[C@H]([NH+]3CCOCC3)C[C@@H]2C)CCCN1C(=O)OC(C)(C)C ZINC000804437275 1078480111 /nfs/dbraw/zinc/48/01/11/1078480111.db2.gz BOBYDZRSPIWXAA-NJNPRVFISA-N 1 2 407.555 2.654 20 30 HFEDLO C#CCNc1nc(N2CCc3ccsc3C2)nc(N2CCc3ccsc3C2)[nH+]1 ZINC000804578292 1078632324 /nfs/dbraw/zinc/63/23/24/1078632324.db2.gz IOYWTPRAFDGELU-UHFFFAOYSA-N 1 2 408.556 2.587 20 30 HFEDLO C#CCNc1nc(N2CCc3ccsc3C2)[nH+]c(N2CCc3ccsc3C2)n1 ZINC000804578292 1078632335 /nfs/dbraw/zinc/63/23/35/1078632335.db2.gz IOYWTPRAFDGELU-UHFFFAOYSA-N 1 2 408.556 2.587 20 30 HFEDLO Cn1cc[nH+]c1[C@@H]1CCCN(S(=O)(=O)c2cccc(Br)c2C#N)C1 ZINC000805082262 1078912994 /nfs/dbraw/zinc/91/29/94/1078912994.db2.gz UHRLGUUZALKIKB-GFCCVEGCSA-N 1 2 409.309 2.623 20 30 HFEDLO CC[N@@H+]1CCO[C@@H](C(=O)OCc2ccc(OCc3cccc(C#N)c3)c(OC)c2)C1 ZINC000805478891 1079093153 /nfs/dbraw/zinc/09/31/53/1079093153.db2.gz HLTQENKSPCOFRI-JOCHJYFZSA-N 1 2 410.470 2.910 20 30 HFEDLO CC[N@H+]1CCO[C@@H](C(=O)OCc2ccc(OCc3cccc(C#N)c3)c(OC)c2)C1 ZINC000805478891 1079093157 /nfs/dbraw/zinc/09/31/57/1079093157.db2.gz HLTQENKSPCOFRI-JOCHJYFZSA-N 1 2 410.470 2.910 20 30 HFEDLO C=CCOC(=O)N1CCC(OC(=O)C2CC[NH+](Cc3csc(C)n3)CC2)CC1 ZINC000805940124 1079344216 /nfs/dbraw/zinc/34/42/16/1079344216.db2.gz UDRGNLITQVITHY-UHFFFAOYSA-N 1 2 407.536 2.994 20 30 HFEDLO C=CCn1c(=O)c2ccc(C(=O)NCc3ccc(CC[NH+](C)C)cc3)cc2[nH]c1=S ZINC000787335574 1076747164 /nfs/dbraw/zinc/74/71/64/1076747164.db2.gz LCXNNOZKGUGJKB-UHFFFAOYSA-N 1 2 422.554 2.905 20 30 HFEDLO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)nc3)cc2Br)CC1 ZINC000787383802 1076782030 /nfs/dbraw/zinc/78/20/30/1076782030.db2.gz PYENFAXWJXXJRR-UHFFFAOYSA-N 1 2 400.280 2.720 20 30 HFEDLO C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(Br)c1 ZINC000787892171 1076980586 /nfs/dbraw/zinc/98/05/86/1076980586.db2.gz VGHARSRZGFICCM-UHFFFAOYSA-N 1 2 423.355 2.564 20 30 HFEDLO C=CCN(C(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(Br)c1)C(C)C ZINC000787895246 1077002822 /nfs/dbraw/zinc/00/28/22/1077002822.db2.gz BEJCEFZCTYBPPV-UHFFFAOYSA-N 1 2 423.355 2.562 20 30 HFEDLO C#CC[C@@]1(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)CCCN1C(=O)OC(C)(C)C ZINC000788264479 1077088838 /nfs/dbraw/zinc/08/88/38/1077088838.db2.gz LJRIOSPHPWIXLD-FQEVSTJZSA-N 1 2 404.536 2.863 20 30 HFEDLO C#CC[C@@]1(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)CCCN1C(=O)OC(C)(C)C ZINC000788264479 1077088843 /nfs/dbraw/zinc/08/88/43/1077088843.db2.gz LJRIOSPHPWIXLD-FQEVSTJZSA-N 1 2 404.536 2.863 20 30 HFEDLO Cc1c(Br)c(C)n(NC(=O)c2ccc(-n3cc[nH+]c3)cc2)c(=O)c1C#N ZINC000791173310 1077327804 /nfs/dbraw/zinc/32/78/04/1077327804.db2.gz QBOPMRDGEZFNCT-UHFFFAOYSA-N 1 2 412.247 2.669 20 30 HFEDLO COc1ccc(CNC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1C#N ZINC000746771567 1077334645 /nfs/dbraw/zinc/33/46/45/1077334645.db2.gz DCCQWFKBYBACLZ-UHFFFAOYSA-N 1 2 408.506 2.821 20 30 HFEDLO C[C@]12CC[N@H+](CN3CC(=O)N(Cc4ccccc4C#N)C3=O)C[C@H]1C2(Cl)Cl ZINC000789480391 1077587305 /nfs/dbraw/zinc/58/73/05/1077587305.db2.gz MOTTVXCRFZHECX-QAPCUYQASA-N 1 2 407.301 2.796 20 30 HFEDLO C[C@]12CC[N@@H+](CN3CC(=O)N(Cc4ccccc4C#N)C3=O)C[C@H]1C2(Cl)Cl ZINC000789480391 1077587308 /nfs/dbraw/zinc/58/73/08/1077587308.db2.gz MOTTVXCRFZHECX-QAPCUYQASA-N 1 2 407.301 2.796 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281787 1077984175 /nfs/dbraw/zinc/98/41/75/1077984175.db2.gz BGGQYJGWBIGXSL-GJZGRUSLSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)CC1SC(=Nc2ccsc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281787 1077984177 /nfs/dbraw/zinc/98/41/77/1077984177.db2.gz BGGQYJGWBIGXSL-GJZGRUSLSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C[C@@H]2[N@H+](C)CCCC2(C)C)C1=O ZINC000790281787 1077984179 /nfs/dbraw/zinc/98/41/79/1077984179.db2.gz BGGQYJGWBIGXSL-GJZGRUSLSA-N 1 2 408.593 2.936 20 30 HFEDLO CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(C[C@@H]2[N@@H+](C)CCCC2(C)C)C1=O ZINC000790281787 1077984181 /nfs/dbraw/zinc/98/41/81/1077984181.db2.gz BGGQYJGWBIGXSL-GJZGRUSLSA-N 1 2 408.593 2.936 20 30 HFEDLO COC(=O)CC[N@@H+](Cc1cccc(Br)c1)Cn1ccc(C)c(C#N)c1=O ZINC000790455904 1078036952 /nfs/dbraw/zinc/03/69/52/1078036952.db2.gz PXIGPZUILOVPEB-UHFFFAOYSA-N 1 2 418.291 2.814 20 30 HFEDLO COC(=O)CC[N@H+](Cc1cccc(Br)c1)Cn1ccc(C)c(C#N)c1=O ZINC000790455904 1078036956 /nfs/dbraw/zinc/03/69/56/1078036956.db2.gz PXIGPZUILOVPEB-UHFFFAOYSA-N 1 2 418.291 2.814 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@@H]2CCN(C(=O)Nc3ccc(F)cc3C#N)C2)CC1 ZINC000806334296 1079605105 /nfs/dbraw/zinc/60/51/05/1079605105.db2.gz DDFVGZBQWTYOPP-QGZVFWFLSA-N 1 2 417.485 2.856 20 30 HFEDLO C#CC[C@@H](Cc1ccccc1)NC(=O)N[C@H](Cc1ccccc1)C[NH+]1CCOCC1 ZINC000806789016 1080011035 /nfs/dbraw/zinc/01/10/35/1080011035.db2.gz IGQVMNUPSCFTIN-BJKOFHAPSA-N 1 2 405.542 2.864 20 30 HFEDLO N#CC1(c2ccc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc2)CCC1 ZINC001164914914 721782375 /nfs/dbraw/zinc/78/23/75/721782375.db2.gz HTTRYADXFUBIGE-DEOSSOPVSA-N 1 2 419.529 2.530 20 30 HFEDLO N#CC1(c2ccc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc2)CCC1 ZINC001164914914 721782377 /nfs/dbraw/zinc/78/23/77/721782377.db2.gz HTTRYADXFUBIGE-DEOSSOPVSA-N 1 2 419.529 2.530 20 30 HFEDLO Cn1ccnc1[C@](O)(C[NH2+]Cc1c(F)cccc1OC(F)(F)F)C(F)(F)F ZINC000790533798 1078052588 /nfs/dbraw/zinc/05/25/88/1078052588.db2.gz MEURGWXHXLFGKB-CYBMUJFWSA-N 1 2 401.282 2.998 20 30 HFEDLO CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H]([NH2+]Cc2ccc(Cl)cc2-n2cncn2)C1 ZINC000793079621 1078063650 /nfs/dbraw/zinc/06/36/50/1078063650.db2.gz ZWVGGSIMBTXGKO-ZBFHGGJFSA-N 1 2 402.886 2.769 20 30 HFEDLO CC(=[NH+]Nc1ccccc1S(=O)(=O)N(C)C)c1ccc(N2CCOCC2)cc1 ZINC000793190386 1078097128 /nfs/dbraw/zinc/09/71/28/1078097128.db2.gz ABSVROGETXNWJK-UHFFFAOYSA-N 1 2 402.520 2.610 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(CC2CCC2)C1=O ZINC000790725346 1078116000 /nfs/dbraw/zinc/11/60/00/1078116000.db2.gz MIJVUFOOOJBVPV-INIZCTEOSA-N 1 2 408.593 2.938 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(CC2CCC2)C1=O ZINC000790725346 1078116004 /nfs/dbraw/zinc/11/60/04/1078116004.db2.gz MIJVUFOOOJBVPV-INIZCTEOSA-N 1 2 408.593 2.938 20 30 HFEDLO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccsc2)N(CC2(C)CC2)C1=O ZINC000790741153 1078121317 /nfs/dbraw/zinc/12/13/17/1078121317.db2.gz GWFIXCFQNNJYTR-HNNXBMFYSA-N 1 2 408.593 2.938 20 30 HFEDLO C[NH+](C)CCCNC(=O)C[C@@H]1SC(=Nc2ccsc2)N(CC2(C)CC2)C1=O ZINC000790741153 1078121320 /nfs/dbraw/zinc/12/13/20/1078121320.db2.gz GWFIXCFQNNJYTR-HNNXBMFYSA-N 1 2 408.593 2.938 20 30 HFEDLO COc1cc(OC)cc(N2CCC[N@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC2)c1 ZINC000793503016 1078204357 /nfs/dbraw/zinc/20/43/57/1078204357.db2.gz GHSJDSPIYHNYSU-UHFFFAOYSA-N 1 2 422.529 2.786 20 30 HFEDLO COc1cc(OC)cc(N2CCC[N@@H+](Cn3cc4c(c(C#N)c3=O)CCCC4)CC2)c1 ZINC000793503016 1078204359 /nfs/dbraw/zinc/20/43/59/1078204359.db2.gz GHSJDSPIYHNYSU-UHFFFAOYSA-N 1 2 422.529 2.786 20 30 HFEDLO C[C@H](NC(=O)C(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1)c1cccc(C#N)c1 ZINC000804401723 1078465881 /nfs/dbraw/zinc/46/58/81/1078465881.db2.gz CIHXFYIIUSNYIN-KRWDZBQOSA-N 1 2 419.529 2.587 20 30 HFEDLO C#CCNc1nc(N2CC[C@@H](c3ccco3)C2)nc(N2CC[C@@H](c3ccco3)C2)[nH+]1 ZINC000804445671 1078511432 /nfs/dbraw/zinc/51/14/32/1078511432.db2.gz KTYUKWRUHZQOIU-IAGOWNOFSA-N 1 2 404.474 2.512 20 30 HFEDLO C#CCNc1nc(N2CC[C@@H](c3ccco3)C2)[nH+]c(N2CC[C@@H](c3ccco3)C2)n1 ZINC000804445671 1078511438 /nfs/dbraw/zinc/51/14/38/1078511438.db2.gz KTYUKWRUHZQOIU-IAGOWNOFSA-N 1 2 404.474 2.512 20 30 HFEDLO COC(=O)Nc1cccc(CNC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000805814995 1079289061 /nfs/dbraw/zinc/28/90/61/1079289061.db2.gz JABMZVJYERFMQU-UHFFFAOYSA-N 1 2 407.474 2.764 20 30 HFEDLO C=C(C)C[N@@H+](CC(=O)NN1C(=O)N[C@](CC)(c2ccccc2)C1=O)Cc1ccccc1 ZINC000791566612 1077483240 /nfs/dbraw/zinc/48/32/40/1077483240.db2.gz RZBGFMFLEIXSCM-XMMPIXPASA-N 1 2 420.513 2.953 20 30 HFEDLO C=C(C)C[N@H+](CC(=O)NN1C(=O)N[C@](CC)(c2ccccc2)C1=O)Cc1ccccc1 ZINC000791566612 1077483247 /nfs/dbraw/zinc/48/32/47/1077483247.db2.gz RZBGFMFLEIXSCM-XMMPIXPASA-N 1 2 420.513 2.953 20 30 HFEDLO C[C@H](/N=C1\S[C@@H](CC(=O)NCCC[NH+](C)C)C(=O)N1[C@@H]1C[C@H]1C)c1cccs1 ZINC000790021219 1077916603 /nfs/dbraw/zinc/91/66/03/1077916603.db2.gz KINGWRFVXGUHQK-MVTADJLNSA-N 1 2 422.620 2.976 20 30 HFEDLO Cc1nc(C#N)c(N2CCC(C(=O)OCCOCCCc3cccc(C)[nH+]3)CC2)o1 ZINC000790108313 1077939245 /nfs/dbraw/zinc/93/92/45/1077939245.db2.gz UYQZBLDJYRMOGW-UHFFFAOYSA-N 1 2 412.490 2.967 20 30 HFEDLO CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000792832559 1078007734 /nfs/dbraw/zinc/00/77/34/1078007734.db2.gz UJJQLUDYNJSTLA-LJQANCHMSA-N 1 2 412.534 2.848 20 30 HFEDLO CN(CCC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)C(=O)OCc1ccccc1 ZINC000792833818 1078008332 /nfs/dbraw/zinc/00/83/32/1078008332.db2.gz RLQCXTZORPIAJS-UHFFFAOYSA-N 1 2 420.513 2.861 20 30 HFEDLO CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CCN(C(=O)Nc3ccc(F)c(C#N)c3)C2)CC1 ZINC000806257124 1079524452 /nfs/dbraw/zinc/52/44/52/1079524452.db2.gz XAPGWLRVWMNQRB-KRWDZBQOSA-N 1 2 417.485 2.856 20 30 HFEDLO C[C@H](C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000806270617 1079533824 /nfs/dbraw/zinc/53/38/24/1079533824.db2.gz ATGZWERNMIQHOA-KRWDZBQOSA-N 1 2 412.534 2.705 20 30 HFEDLO C#CC[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1ccccc1)C[NH+]1CCOCC1 ZINC000806789018 1080011104 /nfs/dbraw/zinc/01/11/04/1080011104.db2.gz IGQVMNUPSCFTIN-RPWUZVMVSA-N 1 2 405.542 2.864 20 30 HFEDLO