smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCCCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C[C@H]1OC ZINC001573284072 946736302 /nfs/dbraw/zinc/73/63/02/946736302.db2.gz QQDBJAWUEHAULL-SJLPKXTDSA-N 1 1 398.467 0.994 20 30 GCEDMO C#CCCCC(=O)N[C@@H]1C[N@H+](Cc2ccc(OC)c(-c3nn[nH]n3)c2)C[C@H]1OC ZINC001573284072 946736320 /nfs/dbraw/zinc/73/63/20/946736320.db2.gz QQDBJAWUEHAULL-SJLPKXTDSA-N 1 1 398.467 0.994 20 30 GCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2c1nc(C)ccc1-c1nn[nH]n1 ZINC001573286202 946798893 /nfs/dbraw/zinc/79/88/93/946798893.db2.gz WECFCTXQPFOISR-ZOBUZTSGSA-N 1 1 392.467 0.457 20 30 GCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2c1nc(C)ccc1-c1nn[nH]n1 ZINC001573286202 946798898 /nfs/dbraw/zinc/79/88/98/946798898.db2.gz WECFCTXQPFOISR-ZOBUZTSGSA-N 1 1 392.467 0.457 20 30 GCEDMO C#CCOCCC(=O)N1CC2(C1)CC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2 ZINC001573286506 946808242 /nfs/dbraw/zinc/80/82/42/946808242.db2.gz CTOZTKRXOKKEPG-UHFFFAOYSA-N 1 1 380.452 0.941 20 30 GCEDMO C#Cc1ccc(C(=O)N[C@@H]2C[N@@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2O)cn1 ZINC001573290139 946898546 /nfs/dbraw/zinc/89/85/46/946898546.db2.gz FTSUXFXQEKVWMZ-MSOLQXFVSA-N 1 1 389.419 0.218 20 30 GCEDMO C#Cc1ccc(C(=O)N[C@@H]2C[N@H+](Cc3cccc(-c4nn[nH]n4)c3)C[C@@H]2O)cn1 ZINC001573290139 946898563 /nfs/dbraw/zinc/89/85/63/946898563.db2.gz FTSUXFXQEKVWMZ-MSOLQXFVSA-N 1 1 389.419 0.218 20 30 GCEDMO C=C(C)CCC(=O)N[C@@H]1C[N@H+](Cc2cc(-c3nn[nH]n3)ccc2OC)C[C@H]1O ZINC001573293731 946965665 /nfs/dbraw/zinc/96/56/65/946965665.db2.gz ICPPLYVZQKHLLN-HZPDHXFCSA-N 1 1 386.456 0.893 20 30 GCEDMO C=C(C)CCC(=O)N[C@@H]1C[N@@H+](Cc2cc(-c3nn[nH]n3)ccc2OC)C[C@H]1O ZINC001573293731 946965667 /nfs/dbraw/zinc/96/56/67/946965667.db2.gz ICPPLYVZQKHLLN-HZPDHXFCSA-N 1 1 386.456 0.893 20 30 GCEDMO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)c1c[nH]c(-c3nn[nH]n3)c1)c1nccn12 ZINC001573294102 946978339 /nfs/dbraw/zinc/97/83/39/946978339.db2.gz UMVLBGYVIUXOPZ-AWEZNQCLSA-N 1 1 379.428 0.853 20 30 GCEDMO C[C@@H](C#N)C(=O)N1CCC([N@@H+](CCO)Cc2ccccc2-c2nn[nH]n2)CC1 ZINC001573565101 946999817 /nfs/dbraw/zinc/99/98/17/946999817.db2.gz MYTXEGVDDAOEID-AWEZNQCLSA-N 1 1 383.456 0.812 20 30 GCEDMO C[C@H](C#N)C(=O)NC[C@@H]1C[N@@H+](Cc2cc(F)ccc2-c2nn[nH]n2)CCCO1 ZINC001573584470 947223449 /nfs/dbraw/zinc/22/34/49/947223449.db2.gz WMNDBMOXYLQNNH-IUODEOHRSA-N 1 1 387.419 0.873 20 30 GCEDMO C=CCCOCC(=O)NC[C@@H]1CN(c2cc[nH+]cc2-c2nn[nH]n2)CCCO1 ZINC001573335639 947485388 /nfs/dbraw/zinc/48/53/88/947485388.db2.gz CCCYDZGJCNZOSJ-CQSZACIVSA-N 1 1 387.444 0.566 20 30 GCEDMO C=CCCOCC(=O)NC[C@@]1(C)CN(c2cc[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573336351 947506169 /nfs/dbraw/zinc/50/61/69/947506169.db2.gz MUECAJRHORVJQC-SFHVURJKSA-N 1 1 387.444 0.566 20 30 GCEDMO C=CCCn1cc(C(=O)NCC[N@@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nn1 ZINC001573341157 947527343 /nfs/dbraw/zinc/52/73/43/947527343.db2.gz JDKOOZXVSOMTBP-UHFFFAOYSA-N 1 1 387.473 0.958 20 30 GCEDMO C=CCCn1cc(C(=O)NCC[N@H+](C)Cc2ccc(-c3nn[nH]n3)s2)nn1 ZINC001573341157 947527354 /nfs/dbraw/zinc/52/73/54/947527354.db2.gz JDKOOZXVSOMTBP-UHFFFAOYSA-N 1 1 387.473 0.958 20 30 GCEDMO C=CCn1cc(C(=O)N[C@@H]2CC[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)nn1 ZINC001573351226 947609726 /nfs/dbraw/zinc/60/97/26/947609726.db2.gz OPCITXYDNLPGHH-LLVKDONJSA-N 1 1 385.457 0.710 20 30 GCEDMO C=CCn1cc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccc(-c4nn[nH]n4)s3)C2)nn1 ZINC001573351226 947609735 /nfs/dbraw/zinc/60/97/35/947609735.db2.gz OPCITXYDNLPGHH-LLVKDONJSA-N 1 1 385.457 0.710 20 30 GCEDMO CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc(S(=O)(=O)NCC#N)cc1 ZINC000569355762 530228551 /nfs/dbraw/zinc/22/85/51/530228551.db2.gz YESPRZKZNNQBDY-CYBMUJFWSA-N 1 1 386.499 0.251 20 30 GCEDMO N#Cc1cc(Br)cnc1NCCCCN1CC[NH+](CCO)CC1 ZINC000450328469 530364008 /nfs/dbraw/zinc/36/40/08/530364008.db2.gz CBYFLGXVGXFSRA-UHFFFAOYSA-N 1 1 382.306 1.518 20 30 GCEDMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)C1 ZINC000328681875 530517460 /nfs/dbraw/zinc/51/74/60/530517460.db2.gz OKQUUOWJSNMWQC-HUUCEWRRSA-N 1 1 376.523 0.271 20 30 GCEDMO CN(CC#N)S(=O)(=O)c1ccccc1S(=O)(=O)NC[C@H]1CC[N@@H+](C)C1 ZINC000566488180 530530745 /nfs/dbraw/zinc/53/07/45/530530745.db2.gz NJAWJCZKEPTLAR-CYBMUJFWSA-N 1 1 386.499 0.061 20 30 GCEDMO C[C@H](CNC(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1)C[NH+]1CCOCC1 ZINC000330855937 530532439 /nfs/dbraw/zinc/53/24/39/530532439.db2.gz PPROXMYTUCQIKO-CABCVRRESA-N 1 1 376.523 0.130 20 30 GCEDMO C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000293736375 530567513 /nfs/dbraw/zinc/56/75/13/530567513.db2.gz HDXYCUQQMUANGX-UHFFFAOYSA-N 1 1 385.511 0.460 20 30 GCEDMO CC[N@@H+](C)C[C@@H]1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)C1 ZINC000330100763 530626041 /nfs/dbraw/zinc/62/60/41/530626041.db2.gz FBLFPSGFSLIRON-AWEZNQCLSA-N 1 1 378.564 0.553 20 30 GCEDMO CC[N@@H+]1CCCN(S(=O)(=O)c2ccccc2S(=O)(=O)NCC#N)CC1 ZINC000349474458 530646282 /nfs/dbraw/zinc/64/62/82/530646282.db2.gz VJULIUYRSUTFMC-UHFFFAOYSA-N 1 1 386.499 0.205 20 30 GCEDMO CC[N@H+]1CCCN(S(=O)(=O)c2ccccc2S(=O)(=O)NCC#N)CC1 ZINC000349474458 530646285 /nfs/dbraw/zinc/64/62/85/530646285.db2.gz VJULIUYRSUTFMC-UHFFFAOYSA-N 1 1 386.499 0.205 20 30 GCEDMO CC(C)[C@H]1CN(S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)C#N)CC[N@@H+]1C ZINC000349476184 530646760 /nfs/dbraw/zinc/64/67/60/530646760.db2.gz ORTRDECHKFBMHZ-HUUCEWRRSA-N 1 1 394.563 0.152 20 30 GCEDMO CC(C)[C@H]1CN(S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)C#N)CC[N@H+]1C ZINC000349476184 530646762 /nfs/dbraw/zinc/64/67/62/530646762.db2.gz ORTRDECHKFBMHZ-HUUCEWRRSA-N 1 1 394.563 0.152 20 30 GCEDMO CN(C(C)(C)C#N)S(=O)(=O)CCCS(=O)(=O)N1CC[N@H+](C)CC1(C)C ZINC000349499820 530659708 /nfs/dbraw/zinc/65/97/08/530659708.db2.gz KVBPBJIIAJZXJJ-UHFFFAOYSA-N 1 1 394.563 0.296 20 30 GCEDMO CN(C(C)(C)C#N)S(=O)(=O)CCCS(=O)(=O)N1CC[N@@H+](C)CC1(C)C ZINC000349499820 530659711 /nfs/dbraw/zinc/65/97/11/530659711.db2.gz KVBPBJIIAJZXJJ-UHFFFAOYSA-N 1 1 394.563 0.296 20 30 GCEDMO N#Cc1ccc(NC(=O)C(=O)NCC[N@@H+]2CC[C@H](O)C2)cc1Br ZINC000600099318 530821063 /nfs/dbraw/zinc/82/10/63/530821063.db2.gz LPKQRRCMCQRIMP-LBPRGKRZSA-N 1 1 381.230 0.442 20 30 GCEDMO N#Cc1ccc(NC(=O)C(=O)NCC[N@@H+]2CC[C@@H](O)C2)cc1Br ZINC000600070568 530821359 /nfs/dbraw/zinc/82/13/59/530821359.db2.gz LPKQRRCMCQRIMP-GFCCVEGCSA-N 1 1 381.230 0.442 20 30 GCEDMO C[C@@H]1[C@H](C)N(S(=O)(=O)CCCS(=O)(=O)N(C)C(C)(C)C#N)CC[N@H+]1C ZINC000349461413 530874591 /nfs/dbraw/zinc/87/45/91/530874591.db2.gz JQPOANHNOPFUOH-KGLIPLIRSA-N 1 1 394.563 0.294 20 30 GCEDMO C[C@@H]1[C@H](C)N(S(=O)(=O)CCCS(=O)(=O)N(C)C(C)(C)C#N)CC[N@@H+]1C ZINC000349461413 530874593 /nfs/dbraw/zinc/87/45/93/530874593.db2.gz JQPOANHNOPFUOH-KGLIPLIRSA-N 1 1 394.563 0.294 20 30 GCEDMO CN(CC(=O)NCC[NH+]1CCSCC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000524285513 530866587 /nfs/dbraw/zinc/86/65/87/530866587.db2.gz LOUFRXZKTSIASV-UHFFFAOYSA-N 1 1 382.511 0.344 20 30 GCEDMO CC[N@H+]1CCCN(S(=O)(=O)CCCS(=O)(=O)N(C)C(C)(C)C#N)CC1 ZINC000349534403 530899519 /nfs/dbraw/zinc/89/95/19/530899519.db2.gz SPBLCWAMJHFOFE-UHFFFAOYSA-N 1 1 394.563 0.298 20 30 GCEDMO C[C@@H](C#N)N(C)S(=O)(=O)CCCCS(=O)(=O)N1CC[N@H+](C)[C@H](C)[C@H]1C ZINC000349618940 530913084 /nfs/dbraw/zinc/91/30/84/530913084.db2.gz ORQMQRCUZRSKJB-RRFJBIMHSA-N 1 1 394.563 0.294 20 30 GCEDMO C[C@@H](C#N)N(C)S(=O)(=O)CCCCS(=O)(=O)N1CC[N@@H+](C)[C@H](C)[C@H]1C ZINC000349618940 530913086 /nfs/dbraw/zinc/91/30/86/530913086.db2.gz ORQMQRCUZRSKJB-RRFJBIMHSA-N 1 1 394.563 0.294 20 30 GCEDMO CC[N@@H+](CCO)CCNC(=O)C(=O)Nc1ccc(C#N)c(Br)c1 ZINC000499535002 530942604 /nfs/dbraw/zinc/94/26/04/530942604.db2.gz QRVSRTHYUGNPSM-UHFFFAOYSA-N 1 1 383.246 0.690 20 30 GCEDMO C=CC[NH+]1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 ZINC000264408726 531003396 /nfs/dbraw/zinc/00/33/96/531003396.db2.gz SLSIBLYWFJXTAI-UHFFFAOYSA-N 1 1 387.527 0.866 20 30 GCEDMO CC[N@@H+](C)CCNS(=O)(=O)c1ccc(S(=O)(=O)NC2(C#N)CC2)cc1 ZINC000564349923 531116022 /nfs/dbraw/zinc/11/60/22/531116022.db2.gz QJEUFIYKRUQPCA-UHFFFAOYSA-N 1 1 386.499 0.251 20 30 GCEDMO C[C@@H](C(=O)N(C)CCC#N)N1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735515224 599025079 /nfs/dbraw/zinc/02/50/79/599025079.db2.gz ULPZXLKEZODPOA-HNNXBMFYSA-N 1 1 382.472 0.745 20 30 GCEDMO C#CCN1CCC[C@H]1C(=O)N1CCC[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735381685 598384321 /nfs/dbraw/zinc/38/43/21/598384321.db2.gz OUEJULZOLICZHK-IBGZPJMESA-N 1 1 393.495 0.999 20 30 GCEDMO C#CCNC(=O)C1CC[NH+](Cc2nnc(-c3ccc(-c4nn[nH]n4)cc3)o2)CC1 ZINC000819702472 599569602 /nfs/dbraw/zinc/56/96/02/599569602.db2.gz ZVLIPEMLIDMXGX-UHFFFAOYSA-N 1 1 392.423 0.878 20 30 GCEDMO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@@H+](C)CCCc1[nH]nc(N)c1-c1nn[nH]n1 ZINC000819857875 606699203 /nfs/dbraw/zinc/69/92/03/606699203.db2.gz WIJYKYOKAKCKGO-DIFFPNOSSA-N 1 1 388.480 0.479 20 30 GCEDMO C[C@@H](C(=O)Nc1ccccc1-c1nn[nH]n1)[N@@H+](C)CCCc1[nH]nc(N)c1C#N ZINC000819877401 606699508 /nfs/dbraw/zinc/69/95/08/606699508.db2.gz VJKCDMBPLCUMHS-NSHDSACASA-N 1 1 394.443 0.935 20 30 GCEDMO C[N@@H+](CCCc1[nH]nc(N)c1-c1nn[nH]n1)CC(=O)NC1(C#N)CCCCC1 ZINC000821600495 606700116 /nfs/dbraw/zinc/70/01/16/606700116.db2.gz OVSWSOUDQNPKLQ-UHFFFAOYSA-N 1 1 386.464 0.379 20 30 GCEDMO Cc1oc(NC(=O)C[N@@H+](C)CCCc2[nH]nc(N)c2-c2nn[nH]n2)c(C#N)c1C ZINC000826341801 608035142 /nfs/dbraw/zinc/03/51/42/608035142.db2.gz QGGOLDAQCBPUHB-UHFFFAOYSA-N 1 1 398.431 0.757 20 30 GCEDMO C=C(Br)CNC(=O)C(=O)NC1CC[NH+](CC(=O)NCCC)CC1 ZINC000788070759 640021670 /nfs/dbraw/zinc/02/16/70/640021670.db2.gz LMOFKOVTXPFKEY-UHFFFAOYSA-N 1 1 389.294 0.118 20 30 GCEDMO C#CCNS(=O)(=O)N1CC[NH+](CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000839528613 640267234 /nfs/dbraw/zinc/26/72/34/640267234.db2.gz QNJJWFDYWIVQPF-UHFFFAOYSA-N 1 1 384.889 0.754 20 30 GCEDMO C#CCNS(=O)(=O)N1CC[NH+](CCC(=O)Nc2cccc(Cl)c2)CC1 ZINC000761036825 640586183 /nfs/dbraw/zinc/58/61/83/640586183.db2.gz KYAWSLUGVDETLL-UHFFFAOYSA-N 1 1 384.889 0.754 20 30 GCEDMO Cn1nc(Br)cc1C=NNC(=S)NCCC[NH+]1CCOCC1 ZINC000782132443 641243912 /nfs/dbraw/zinc/24/39/12/641243912.db2.gz CJXXLKKSUITUEF-UHFFFAOYSA-N 1 1 389.323 0.703 20 30 GCEDMO C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CC[N@H+](CCOC)C2)s1 ZINC000874444274 641525057 /nfs/dbraw/zinc/52/50/57/641525057.db2.gz UYXSRCVFWVXRQZ-ZDUSSCGKSA-N 1 1 387.527 0.592 20 30 GCEDMO C=C(Br)CNC(=O)N[C@H]1CCC[N@@H+](CCN2CCOCC2)C1 ZINC000883213673 641750611 /nfs/dbraw/zinc/75/06/11/641750611.db2.gz NFNCYPXRCSSINW-AWEZNQCLSA-N 1 1 375.311 0.991 20 30 GCEDMO C#CC[N@@H+](C)CCCNS(=O)(=O)c1cc(Br)cc(C(N)=O)c1 ZINC000815083029 641819815 /nfs/dbraw/zinc/81/98/15/641819815.db2.gz LVIGTQNOIFJGOJ-UHFFFAOYSA-N 1 1 388.287 0.781 20 30 GCEDMO CS(=O)(=O)c1ccc(C=NNC(=S)NCCC[NH+]2CCOCC2)s1 ZINC000841608154 642317408 /nfs/dbraw/zinc/31/74/08/642317408.db2.gz VYJNKCSGGSLENE-UHFFFAOYSA-N 1 1 390.556 0.672 20 30 GCEDMO Cn1nc(C(F)(F)F)cc1C=NNC(=S)NCCC[NH+]1CCOCC1 ZINC000853267733 642793698 /nfs/dbraw/zinc/79/36/98/642793698.db2.gz ZUKYNFBFNDTPNE-UHFFFAOYSA-N 1 1 378.424 0.959 20 30 GCEDMO 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20 30 GCEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2 ZINC000582072066 1186397211 /nfs/dbraw/zinc/39/72/11/1186397211.db2.gz LNQPMNIMYDZLPF-VNQPRFMTSA-N 1 1 376.482 0.920 20 30 GCEDMO C#CC1(O)CN(C(=O)NCc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)C1 ZINC000892171711 1186398673 /nfs/dbraw/zinc/39/86/73/1186398673.db2.gz AYSSXFMPRXJUAK-UHFFFAOYSA-N 1 1 386.452 0.237 20 30 GCEDMO C#CCNS(=O)(=O)c1ccc(C(=O)NCCC[N@H+]2CCCO[C@H](C)C2)cc1 ZINC000277477403 1186413864 /nfs/dbraw/zinc/41/38/64/1186413864.db2.gz ITFKNDNBQSEHQD-MRXNPFEDSA-N 1 1 393.509 0.829 20 30 GCEDMO C[NH+](C)CCn1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)n1 ZINC000120007261 1186474776 /nfs/dbraw/zinc/47/47/76/1186474776.db2.gz WGQISBPOCWFFNY-UHFFFAOYSA-N 1 1 375.454 0.870 20 30 GCEDMO CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC[N@H+]1CCC[C@H](C)C1 ZINC001708084787 1186537183 /nfs/dbraw/zinc/53/71/83/1186537183.db2.gz FOYKLKBEQYDJOE-JKSUJKDBSA-N 1 1 389.504 0.877 20 30 GCEDMO C[NH+]1CCN(C(=O)Cn2cc(NC(=O)Cc3c(F)cccc3C#N)cn2)CC1 ZINC000511167063 1186572398 /nfs/dbraw/zinc/57/23/98/1186572398.db2.gz FGBYTQNDPXASEF-UHFFFAOYSA-N 1 1 384.415 0.849 20 30 GCEDMO CCC[N@@H+](C)C[C@@H]1CCN(C(=O)C(=NOCC(=O)OCC)c2ccn[nH]2)C1 ZINC000277868743 1186655324 /nfs/dbraw/zinc/65/53/24/1186655324.db2.gz BPGHRJJORZHDHO-HGNXGAGXSA-N 1 1 379.461 0.884 20 30 GCEDMO CCC[N@H+](C)C[C@@H]1CCN(C(=O)/C(=N/OCC(=O)OCC)c2cc[nH]n2)C1 ZINC000277868743 1186655327 /nfs/dbraw/zinc/65/53/27/1186655327.db2.gz BPGHRJJORZHDHO-HGNXGAGXSA-N 1 1 379.461 0.884 20 30 GCEDMO CCC[N@@H+](C)C[C@@H]1CCN(C(=O)/C(=N/OCC(=O)OCC)c2cc[nH]n2)C1 ZINC000277868743 1186655329 /nfs/dbraw/zinc/65/53/29/1186655329.db2.gz BPGHRJJORZHDHO-HGNXGAGXSA-N 1 1 379.461 0.884 20 30 GCEDMO CN(C(=O)c1ccc(C#N)s1)C1CC[NH+](CC(=O)N2CCN(C)CC2)CC1 ZINC000582760817 1186661463 /nfs/dbraw/zinc/66/14/63/1186661463.db2.gz FGZOJLFSJRJFBN-UHFFFAOYSA-N 1 1 389.525 0.930 20 30 GCEDMO CCN1CC[NH+](CCC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000277923279 1186703530 /nfs/dbraw/zinc/70/35/30/1186703530.db2.gz RMENVWGVVSMCKP-LJQANCHMSA-N 1 1 383.496 0.803 20 30 GCEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1C[C@H](C)[N@H+](C2CC2)C1 ZINC000248006841 1186779959 /nfs/dbraw/zinc/77/99/59/1186779959.db2.gz KXOITWNBAXIDPF-YDHLFZDLSA-N 1 1 376.482 0.966 20 30 GCEDMO N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@@H]3CCC[N@@H+]3CCCO)C2=O)cc1 ZINC000458692990 1186947449 /nfs/dbraw/zinc/94/74/49/1186947449.db2.gz HFRVKGGMWAHUEO-RBUKOAKNSA-N 1 1 399.495 0.805 20 30 GCEDMO C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCN(C)CC2)cc1 ZINC000052654518 1186956719 /nfs/dbraw/zinc/95/67/19/1186956719.db2.gz JFTYTKCGSOBJFH-UHFFFAOYSA-N 1 1 387.484 0.295 20 30 GCEDMO CCC[N@H+](CC(=O)c1c(N)n(CCOC)c(=O)[nH]c1=O)Cc1ccc(C#N)cc1 ZINC000052825792 1187005486 /nfs/dbraw/zinc/00/54/86/1187005486.db2.gz KKKKBZYQJUMSFK-UHFFFAOYSA-N 1 1 399.451 0.732 20 30 GCEDMO CCC[N@@H+](CC(=O)c1c(N)n(CCOC)c(=O)[nH]c1=O)Cc1ccc(C#N)cc1 ZINC000052825792 1187005489 /nfs/dbraw/zinc/00/54/89/1187005489.db2.gz KKKKBZYQJUMSFK-UHFFFAOYSA-N 1 1 399.451 0.732 20 30 GCEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCS[C@@H]3CCCC[C@@H]32)c1=O ZINC000176826264 1187040235 /nfs/dbraw/zinc/04/02/35/1187040235.db2.gz JMZUCEXWJLGFKX-LSDHHAIUSA-N 1 1 378.498 0.861 20 30 GCEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCS[C@@H]3CCCC[C@@H]32)c1=O ZINC000176826264 1187040237 /nfs/dbraw/zinc/04/02/37/1187040237.db2.gz JMZUCEXWJLGFKX-LSDHHAIUSA-N 1 1 378.498 0.861 20 30 GCEDMO O=C(N[C@@H]1CC[N@H+]2CCCC[C@@H]12)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000329778482 1187043456 /nfs/dbraw/zinc/04/34/56/1187043456.db2.gz QBJJSAWBZAWAON-CVEARBPZSA-N 1 1 397.501 0.663 20 30 GCEDMO CS(=O)(=O)N1CCC[C@H](NC(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)C1 ZINC000329813322 1187064838 /nfs/dbraw/zinc/06/48/38/1187064838.db2.gz NKEMCEKRHVAGFT-HOTGVXAUSA-N 1 1 388.534 0.511 20 30 GCEDMO C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)C[N@H+]2CCC(C)(C)C2)C[C@H]1O ZINC001023919682 1187171610 /nfs/dbraw/zinc/17/16/10/1187171610.db2.gz WUCUKFMBZAALQH-FAJBIJEISA-N 1 1 393.528 0.778 20 30 GCEDMO C#CCOc1ccc(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3CC[N@@H+](C)[C@@H]3C)C2)cc1 ZINC001023967554 1187199753 /nfs/dbraw/zinc/19/97/53/1187199753.db2.gz DWQZYBRSERKVFS-UTRMSSBJSA-N 1 1 385.464 0.340 20 30 GCEDMO C[C@H]1C[N@H+](CC(C)(C)O)CCN1C(=O)C(=O)Nc1ccc(F)cc1OCC#N ZINC000785215578 1187316285 /nfs/dbraw/zinc/31/62/85/1187316285.db2.gz GKZPNMHPMMFVBK-ZDUSSCGKSA-N 1 1 392.431 0.970 20 30 GCEDMO C[C@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)C(=O)Nc1ccc(F)cc1OCC#N ZINC000785215578 1187316287 /nfs/dbraw/zinc/31/62/87/1187316287.db2.gz GKZPNMHPMMFVBK-ZDUSSCGKSA-N 1 1 392.431 0.970 20 30 GCEDMO COCCN(C)S(=O)(=O)[C@H]1CCC[N@H+](C[C@H](O)c2ccc(C#N)cc2)C1 ZINC000364619308 1187451028 /nfs/dbraw/zinc/45/10/28/1187451028.db2.gz RJHSPVDYHZUXAC-ROUUACIJSA-N 1 1 381.498 0.964 20 30 GCEDMO COCCN(C)S(=O)(=O)[C@H]1CCC[N@@H+](C[C@H](O)c2ccc(C#N)cc2)C1 ZINC000364619308 1187451031 /nfs/dbraw/zinc/45/10/31/1187451031.db2.gz RJHSPVDYHZUXAC-ROUUACIJSA-N 1 1 381.498 0.964 20 30 GCEDMO CC(C)C[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000065962197 1187514715 /nfs/dbraw/zinc/51/47/15/1187514715.db2.gz UGSCGFAGBQDLOL-UHFFFAOYSA-N 1 1 378.498 0.979 20 30 GCEDMO COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)CC[N@@H+](C)C1 ZINC000413894164 1187568444 /nfs/dbraw/zinc/56/84/44/1187568444.db2.gz CEKYIXPZRQBBGB-ROUUACIJSA-N 1 1 398.463 0.612 20 30 GCEDMO CC[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)[C@@H](C)C1 ZINC000572608197 1187609512 /nfs/dbraw/zinc/60/95/12/1187609512.db2.gz YZSVOSWGNLNFHD-UONOGXRCSA-N 1 1 392.481 0.863 20 30 GCEDMO CC[N@H+]1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)[C@@H](C)C1 ZINC000572608197 1187609515 /nfs/dbraw/zinc/60/95/15/1187609515.db2.gz YZSVOSWGNLNFHD-UONOGXRCSA-N 1 1 392.481 0.863 20 30 GCEDMO Cc1cc(NC(=O)C(=O)NC[C@@H]2C[C@H](O)C[N@H+]2Cc2ccccc2)ncc1C#N ZINC000580568397 1187691186 /nfs/dbraw/zinc/69/11/86/1187691186.db2.gz FILSPPREMYWOJP-ROUUACIJSA-N 1 1 393.447 0.952 20 30 GCEDMO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2C[N@H+]3CCC[C@@H]3CO2)c1 ZINC000377474693 1188032352 /nfs/dbraw/zinc/03/23/52/1188032352.db2.gz JCLKDKRQXSVTSG-HZPDHXFCSA-N 1 1 377.466 0.191 20 30 GCEDMO N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCC[N@H+]3CCC[C@@H]3C2)n1 ZINC000377908783 1189368419 /nfs/dbraw/zinc/36/84/19/1189368419.db2.gz VTSCKKFPUVDVDC-CQSZACIVSA-N 1 1 379.424 0.774 20 30 GCEDMO C[C@]1(C2CC[NH+]([C@@H]3CCN(c4ccc(C#N)cc4)C3=O)CC2)NC(=O)NC1=O ZINC000377921357 1189372716 /nfs/dbraw/zinc/37/27/16/1189372716.db2.gz VRKUAULWBIBGGR-OXQOHEQNSA-N 1 1 381.436 0.974 20 30 GCEDMO C[C@]1(C2CC[NH+]([C@H]3CCN(c4ccc(C#N)cc4)C3=O)CC2)NC(=O)NC1=O ZINC000377921356 1189373035 /nfs/dbraw/zinc/37/30/35/1189373035.db2.gz VRKUAULWBIBGGR-OXJNMPFZSA-N 1 1 381.436 0.974 20 30 GCEDMO C[N@H+]1CCC[C@H]2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC[C@H]21 ZINC000290552864 1189413426 /nfs/dbraw/zinc/41/34/26/1189413426.db2.gz QDQDCVHCGTTYQN-DOTOQJQBSA-N 1 1 376.482 0.779 20 30 GCEDMO C[C@@H](C#N)CN(C)S(=O)(=O)NCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000416385181 1189505178 /nfs/dbraw/zinc/50/51/78/1189505178.db2.gz FWRXEPKLJYYHID-INIZCTEOSA-N 1 1 393.513 0.257 20 30 GCEDMO N#Cc1ncccc1S(=O)(=O)NCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000416392586 1189508382 /nfs/dbraw/zinc/50/83/82/1189508382.db2.gz SRGITKJPQJHICQ-UHFFFAOYSA-N 1 1 399.476 0.576 20 30 GCEDMO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000378445324 1189510056 /nfs/dbraw/zinc/51/00/56/1189510056.db2.gz SVUGPZIDYVFOHG-UHFFFAOYSA-N 1 1 379.482 0.715 20 30 GCEDMO CN(C)CC[N@@H+](C)CCCN(C)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000290755031 1189703918 /nfs/dbraw/zinc/70/39/18/1189703918.db2.gz ZBPFCEZXJXFKRH-UHFFFAOYSA-N 1 1 395.529 0.178 20 30 GCEDMO CN(CCCN(C)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)CC[NH+](C)C ZINC000290755031 1189703920 /nfs/dbraw/zinc/70/39/20/1189703920.db2.gz ZBPFCEZXJXFKRH-UHFFFAOYSA-N 1 1 395.529 0.178 20 30 GCEDMO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCC(F)(F)C[NH3+])CC2)cc1 ZINC000418530320 1189818218 /nfs/dbraw/zinc/81/82/18/1189818218.db2.gz YZMHGFHEPZQLAK-UHFFFAOYSA-N 1 1 387.412 0.168 20 30 GCEDMO C[C@@H]1C[N@H+](C)C[C@H](C(=O)N2CC[C@H]3CCN(C(=O)c4cc(C#N)c[nH]4)[C@H]3C2)O1 ZINC000975779763 1189974150 /nfs/dbraw/zinc/97/41/50/1189974150.db2.gz KGMBIDBGXBVVHJ-HUHSQHJXSA-N 1 1 385.468 0.668 20 30 GCEDMO C[C@@H]1C[N@@H+](C)C[C@H](C(=O)N2CC[C@H]3CCN(C(=O)c4cc(C#N)c[nH]4)[C@H]3C2)O1 ZINC000975779763 1189974154 /nfs/dbraw/zinc/97/41/54/1189974154.db2.gz KGMBIDBGXBVVHJ-HUHSQHJXSA-N 1 1 385.468 0.668 20 30 GCEDMO C[C@H](C(=O)NC1(C#N)CCC1)[N@H+](C)CCOc1ccc(S(N)(=O)=O)cc1 ZINC000433084711 1193745763 /nfs/dbraw/zinc/74/57/63/1193745763.db2.gz UFWPOAZCASDXBO-CYBMUJFWSA-N 1 1 380.470 0.596 20 30 GCEDMO C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+](C)CCOc1ccc(S(N)(=O)=O)cc1 ZINC000433084711 1193745767 /nfs/dbraw/zinc/74/57/67/1193745767.db2.gz UFWPOAZCASDXBO-CYBMUJFWSA-N 1 1 380.470 0.596 20 30 GCEDMO C[C@H](NC(=O)C(=O)N1CCC[C@H](N2CC[NH2+]CC2=O)C1)c1ccc(C#N)cc1 ZINC000419276438 1193781246 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LSDZBGMGZIHZPB-MUQADHOPSA-N 1 1 380.489 0.237 20 30 GCEDMO N#CCC[C@H](NC(=O)C(=O)N1CCC[C@H](N2CC[NH2+]CC2=O)C1)c1ccccc1 ZINC000419475775 1194039209 /nfs/dbraw/zinc/03/92/09/1194039209.db2.gz OVHJWDCGSHQYHI-ROUUACIJSA-N 1 1 397.479 0.570 20 30 GCEDMO CN(CC(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000434109027 1194050339 /nfs/dbraw/zinc/05/03/39/1194050339.db2.gz MWSVQAGBBQRAON-GOSISDBHSA-N 1 1 392.525 0.567 20 30 GCEDMO CC[NH+]=C(NCCN1CCC(C)CC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261820043 1194225821 /nfs/dbraw/zinc/22/58/21/1194225821.db2.gz UKHUQLHYZUEKAU-HXUWFJFHSA-N 1 1 392.548 0.994 20 30 GCEDMO CC[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN([C@H](C)C(F)(F)F)CC1 ZINC000261822823 1194229343 /nfs/dbraw/zinc/22/93/43/1194229343.db2.gz KKOGMOCQMRZQKZ-HUUCEWRRSA-N 1 1 376.471 0.520 20 30 GCEDMO C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cccc(C[NH+]3CCOCC3)c2)c1=O ZINC000421187085 1194303046 /nfs/dbraw/zinc/30/30/46/1194303046.db2.gz UBIZKSIILWQNMC-UHFFFAOYSA-N 1 1 398.463 0.424 20 30 GCEDMO 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C=CCN(CC=C)C(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@H]1CC[C@@H](C(N)=O)C1)C2 ZINC001109721565 1202111943 /nfs/dbraw/zinc/11/19/43/1202111943.db2.gz MAEUZEUIJGTGDG-WKULXVSPSA-N 1 1 388.512 0.810 20 30 GCEDMO C=CCN(CC=C)C(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@H]1CC[C@@H](C(N)=O)C1)C2 ZINC001109721565 1202111948 /nfs/dbraw/zinc/11/19/48/1202111948.db2.gz MAEUZEUIJGTGDG-WKULXVSPSA-N 1 1 388.512 0.810 20 30 GCEDMO C#CCNC(=O)[C@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1cnn3cc(C)cnc13)C2 ZINC001109772923 1202120905 /nfs/dbraw/zinc/12/09/05/1202120905.db2.gz YCWDCDXBLPWIBX-FSDCSDTHSA-N 1 1 380.452 0.511 20 30 GCEDMO C#CCNC(=O)[C@H](C)[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1cnn3cc(C)cnc13)C2 ZINC001109772923 1202120907 /nfs/dbraw/zinc/12/09/07/1202120907.db2.gz YCWDCDXBLPWIBX-FSDCSDTHSA-N 1 1 380.452 0.511 20 30 GCEDMO C=CCNC(=O)[C@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)C(C)(C)NC(=O)NCC)C2 ZINC001109793173 1202125171 /nfs/dbraw/zinc/12/51/71/1202125171.db2.gz XMDPXNDONZPKHI-XGUBFFRZSA-N 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LVTMQTXWJCXMOO-MRXNPFEDSA-N 1 1 384.484 0.672 20 30 GCEDMO N#Cc1cccnc1NCCNC(=O)C(=O)N1CC[C@H]2[C@H](CCC[N@H+]2C2CC2)C1 ZINC000787757644 1205400566 /nfs/dbraw/zinc/40/05/66/1205400566.db2.gz VFODSEAFWYIZHD-AEFFLSMTSA-N 1 1 396.495 0.957 20 30 GCEDMO C#C[C@H](NC(=O)C(=O)NC[C@H](C)[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCCO1 ZINC000788012273 1205411529 /nfs/dbraw/zinc/41/15/29/1205411529.db2.gz CCPGEKOXAFZFLM-YSIASYRMSA-N 1 1 398.507 0.610 20 30 GCEDMO Cc1nn(C)c(N2CCN(C(=S)NCCC[NH+]3CCOCC3)CC2)c1C#N ZINC000788283901 1205418686 /nfs/dbraw/zinc/41/86/86/1205418686.db2.gz XUVPTBIUGYLIBK-UHFFFAOYSA-N 1 1 391.545 0.319 20 30 GCEDMO C#C[C@H](NC(=O)C(=O)NC[C@@H](C)[N@@H+]1CCc2sccc2C1)[C@@H]1CCCO1 ZINC000789722285 1205446089 /nfs/dbraw/zinc/44/60/89/1205446089.db2.gz IKVQTUOSIRBNON-KBMXLJTQSA-N 1 1 375.494 0.908 20 30 GCEDMO C#C[C@H](NC(=O)C(=O)NC[C@@H](C)[N@H+]1CCc2sccc2C1)[C@@H]1CCCO1 ZINC000789722285 1205446090 /nfs/dbraw/zinc/44/60/90/1205446090.db2.gz IKVQTUOSIRBNON-KBMXLJTQSA-N 1 1 375.494 0.908 20 30 GCEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+](CCOC)[C@@H]2CC[C@H](C)C2)c1=O ZINC000790476783 1205465476 /nfs/dbraw/zinc/46/54/76/1205465476.db2.gz DDSCIIMVQPKORI-JKSUJKDBSA-N 1 1 378.473 0.638 20 30 GCEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+](CCOC)[C@@H]2CC[C@H](C)C2)c1=O ZINC000790476783 1205465477 /nfs/dbraw/zinc/46/54/77/1205465477.db2.gz DDSCIIMVQPKORI-JKSUJKDBSA-N 1 1 378.473 0.638 20 30 GCEDMO C#CCNS(=O)(=O)N1CC[NH+](CCC(=O)Nc2ccc(N(C)C)cc2)CC1 ZINC000792264851 1205485891 /nfs/dbraw/zinc/48/58/91/1205485891.db2.gz WWBUPHAITQZKJZ-UHFFFAOYSA-N 1 1 393.513 0.166 20 30 GCEDMO C#CCNc1nc(NCCc2ccn(C)n2)nc(NCCc2ccn(C)n2)[nH+]1 ZINC000804614092 1205518919 /nfs/dbraw/zinc/51/89/19/1205518919.db2.gz SHASRHLLIVHGQY-UHFFFAOYSA-N 1 1 380.460 0.693 20 30 GCEDMO C#CCNc1nc(NC[C@@]2(OC)CCOC2)nc(NC[C@@]2(OC)CCOC2)[nH+]1 ZINC000804615828 1205519369 /nfs/dbraw/zinc/51/93/69/1205519369.db2.gz CADOQMHYRIVXJZ-ROUUACIJSA-N 1 1 392.460 0.352 20 30 GCEDMO C#CCCCS(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000804958302 1205529543 /nfs/dbraw/zinc/52/95/43/1205529543.db2.gz RMTQKNFLFJQBDU-UHFFFAOYSA-N 1 1 385.530 0.280 20 30 GCEDMO C=CCOCC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@]23C[C@H]2COC3)n1 ZINC001130209872 1205536509 /nfs/dbraw/zinc/53/65/09/1205536509.db2.gz OXJZGRYCICWTOJ-XLPNERPQSA-N 1 1 391.472 0.122 20 30 GCEDMO C=CCOCC[NH2+]C[C@@H]1OCC[C@@H]1c1nc(CNC(=O)[C@]23C[C@H]2COC3)n[nH]1 ZINC001130209872 1205536512 /nfs/dbraw/zinc/53/65/12/1205536512.db2.gz OXJZGRYCICWTOJ-XLPNERPQSA-N 1 1 391.472 0.122 20 30 GCEDMO C#CCC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@H]2OCC[C@H]2CC)n1 ZINC001130220571 1205537478 /nfs/dbraw/zinc/53/74/78/1205537478.db2.gz FDFKZUWZIGORCY-AESZEHBQSA-N 1 1 375.473 0.721 20 30 GCEDMO C#CCC[NH2+]C[C@@H]1OCC[C@@H]1c1nc(CNC(=O)[C@H]2OCC[C@H]2CC)n[nH]1 ZINC001130220571 1205537479 /nfs/dbraw/zinc/53/74/79/1205537479.db2.gz FDFKZUWZIGORCY-AESZEHBQSA-N 1 1 375.473 0.721 20 30 GCEDMO C=CCC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@H]2OCCO[C@H]2C)n1 ZINC001130216364 1205537716 /nfs/dbraw/zinc/53/77/16/1205537716.db2.gz UTTPJGWKMKDIKG-YXWQFLTLSA-N 1 1 379.461 0.263 20 30 GCEDMO C=CCC[NH2+]C[C@@H]1OCC[C@@H]1c1nc(CNC(=O)[C@H]2OCCO[C@H]2C)n[nH]1 ZINC001130216364 1205537717 /nfs/dbraw/zinc/53/77/17/1205537717.db2.gz UTTPJGWKMKDIKG-YXWQFLTLSA-N 1 1 379.461 0.263 20 30 GCEDMO C=CC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@@H]2C[C@H]2c2ccnn2C)n1 ZINC001130230487 1205538738 /nfs/dbraw/zinc/53/87/38/1205538738.db2.gz XNKLGQGDTOWQRG-NHIYQJMISA-N 1 1 385.472 0.606 20 30 GCEDMO C=CC[NH2+]C[C@@H]1OCC[C@@H]1c1nc(CNC(=O)[C@@H]2C[C@H]2c2ccnn2C)n[nH]1 ZINC001130230487 1205538740 /nfs/dbraw/zinc/53/87/40/1205538740.db2.gz XNKLGQGDTOWQRG-NHIYQJMISA-N 1 1 385.472 0.606 20 30 GCEDMO C#CC[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@@H]2C[C@H]2c2ccnn2C)[nH]1 ZINC001130229738 1205538937 /nfs/dbraw/zinc/53/89/37/1205538937.db2.gz CLWMHTWLJHOTCW-NHIYQJMISA-N 1 1 383.456 0.053 20 30 GCEDMO CC[C@@H]1C[C@H]1C(=O)N[C@@H]1CCC(=O)N[C@H]1C1CC[NH+](CC(=O)NCC#N)CC1 ZINC001130302289 1205541689 /nfs/dbraw/zinc/54/16/89/1205541689.db2.gz UFBLAIOSYKNVEV-ZIGSKRJUSA-N 1 1 389.500 0.148 20 30 GCEDMO C#CCNC(=O)C[NH+]1CCC([C@@H]2NC(=O)CC[C@H]2NC(=O)[C@@H]2C[C@H]2CC)CC1 ZINC001130301730 1205541787 /nfs/dbraw/zinc/54/17/87/1205541787.db2.gz CXRGESQYJZEEGM-OYRIPWCXSA-N 1 1 388.512 0.257 20 30 GCEDMO O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC000747343314 1205562818 /nfs/dbraw/zinc/56/28/18/1205562818.db2.gz QTAFRPXFERWTII-ZIAGYGMSSA-N 1 1 392.481 0.095 20 30 GCEDMO C=CCCC[NH2+]C[C@@H]1CC[C@H](c2nc(CNC(=O)[C@H]3C[C@H]3C(N)=O)n[nH]2)O1 ZINC001130804973 1205571633 /nfs/dbraw/zinc/57/16/33/1205571633.db2.gz SCGSPDFLGMOLOI-RFQIPJPRSA-N 1 1 376.461 0.318 20 30 GCEDMO C=C(C)[C@@H]1OCCC[C@@H]1C(=O)NCc1n[nH]c([C@H]2CC[C@@H](C[NH2+]CCO)O2)n1 ZINC001130809243 1205572552 /nfs/dbraw/zinc/57/25/52/1205572552.db2.gz NTFOCGHHYUFEDV-MPTYRVRUSA-N 1 1 393.488 0.594 20 30 GCEDMO C[C@H](O)C[N@H+]1CCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)[C@@H](C)C1 ZINC000807110659 1205575593 /nfs/dbraw/zinc/57/55/93/1205575593.db2.gz XAWRWAINDSZWJO-YHUYYLMFSA-N 1 1 395.504 0.842 20 30 GCEDMO C[C@H](O)C[NH+]1CCN(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1 ZINC000807109417 1205575642 /nfs/dbraw/zinc/57/56/42/1205575642.db2.gz IHGHPEYHMXIKSF-KKUMJFAQSA-N 1 1 381.477 0.453 20 30 GCEDMO C=CCOCC[N@@H+]1CCNC(=O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)CC1 ZINC001131369463 1205608927 /nfs/dbraw/zinc/60/89/27/1205608927.db2.gz ITLWHYJZZINCQX-BCDMZGRMSA-N 1 1 377.485 0.263 20 30 GCEDMO C=CCOCC[N@H+]1CCNC(=O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)CC1 ZINC001131369463 1205608928 /nfs/dbraw/zinc/60/89/28/1205608928.db2.gz ITLWHYJZZINCQX-BCDMZGRMSA-N 1 1 377.485 0.263 20 30 GCEDMO Cn1c2[nH]c(N3CC[NH+](Cc4ccc(C#N)cc4)CC3)nc2c(=O)n(C)c1=O ZINC000809343683 1205622913 /nfs/dbraw/zinc/62/29/13/1205622913.db2.gz MNSUUKDBEAMFFH-UHFFFAOYSA-N 1 1 379.424 0.154 20 30 GCEDMO Cc1nn(C)c(N2CC[NH+](C[C@@](C)(O)CNC(=O)OC(C)(C)C)CC2)c1C#N ZINC000809985551 1205632299 /nfs/dbraw/zinc/63/22/99/1205632299.db2.gz PWWGATCARWKBPD-IBGZPJMESA-N 1 1 392.504 0.998 20 30 GCEDMO C[N@H+]1CC[C@@H]2CN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C[C@@H]2C1 ZINC000812342863 1205664262 /nfs/dbraw/zinc/66/42/62/1205664262.db2.gz KFRRCDXLZUQREK-CABCVRRESA-N 1 1 390.509 0.915 20 30 GCEDMO C#CCNC(=O)C1CC[NH+](CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1 ZINC000747823107 1205668993 /nfs/dbraw/zinc/66/89/93/1205668993.db2.gz KODYKNNMJRCRJR-UHFFFAOYSA-N 1 1 384.480 0.853 20 30 GCEDMO C#CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)CC1 ZINC000747822772 1205669087 /nfs/dbraw/zinc/66/90/87/1205669087.db2.gz FIJRQMOZYXDAFX-UHFFFAOYSA-N 1 1 392.481 0.042 20 30 GCEDMO C#CCNC(=O)C1CC[NH+](CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1 ZINC000747824001 1205669429 /nfs/dbraw/zinc/66/94/29/1205669429.db2.gz ZUHJVJYZNCHCBS-UHFFFAOYSA-N 1 1 382.464 0.979 20 30 GCEDMO C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(-n3cc[nH+]c3C)nc2)CC1 ZINC000747993391 1205698672 /nfs/dbraw/zinc/69/86/72/1205698672.db2.gz JNIJFGYHJPHPJF-UHFFFAOYSA-N 1 1 394.435 0.502 20 30 GCEDMO C#CCNC(=O)[C@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1c[nH]c3ncccc13)C2 ZINC001110170588 1205722096 /nfs/dbraw/zinc/72/20/96/1205722096.db2.gz LYQVGCGGDGATFS-DHXZDTOLSA-N 1 1 379.464 0.965 20 30 GCEDMO C#CCNC(=O)[C@H](C)[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1c[nH]c3ncccc13)C2 ZINC001110170588 1205722097 /nfs/dbraw/zinc/72/20/97/1205722097.db2.gz LYQVGCGGDGATFS-DHXZDTOLSA-N 1 1 379.464 0.965 20 30 GCEDMO C[C@@H](CCc1ccc(Cl)c(Cl)c1)[NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001173538203 1205723478 /nfs/dbraw/zinc/72/34/78/1205723478.db2.gz FLCYSJRPWDAFFQ-IPHYIZQQSA-N 1 1 380.268 0.547 20 30 GCEDMO C#CCNC(=O)[C@@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1ccc(C(N)=O)cc1)C2 ZINC001110174319 1205732340 /nfs/dbraw/zinc/73/23/40/1205732340.db2.gz WRAOVXHMCVURMJ-ZSGPHXLJSA-N 1 1 382.464 0.187 20 30 GCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1ccc(C(N)=O)cc1)C2 ZINC001110174319 1205732342 /nfs/dbraw/zinc/73/23/42/1205732342.db2.gz WRAOVXHMCVURMJ-ZSGPHXLJSA-N 1 1 382.464 0.187 20 30 GCEDMO C#CCNC(=O)[C@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1ccc(C(N)=O)cc1)C2 ZINC001110174318 1205732511 /nfs/dbraw/zinc/73/25/11/1205732511.db2.gz WRAOVXHMCVURMJ-NBMRYCAZSA-N 1 1 382.464 0.187 20 30 GCEDMO C#CCNC(=O)[C@H](C)[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1ccc(C(N)=O)cc1)C2 ZINC001110174318 1205732512 /nfs/dbraw/zinc/73/25/12/1205732512.db2.gz WRAOVXHMCVURMJ-NBMRYCAZSA-N 1 1 382.464 0.187 20 30 GCEDMO C=CCCOCC(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2C[C@H](O)COC1CCOCC1 ZINC001110181515 1205735805 /nfs/dbraw/zinc/73/58/05/1205735805.db2.gz HNQKEPCIYCASQN-NEPXVJNWSA-N 1 1 382.501 0.857 20 30 GCEDMO Cc1nc(C#N)c(N2CCC(C(=O)NCC[N@H+](C)CCOCCO)CC2)o1 ZINC001175821752 1205741876 /nfs/dbraw/zinc/74/18/76/1205741876.db2.gz FZZMVHKVNBFOPM-UHFFFAOYSA-N 1 1 379.461 0.128 20 30 GCEDMO CCOC(=O)CO/N=C(\C(=O)N[C@@H]1C[C@H]2CCC[C@@H](C1)[N@@H+]2C)c1cc[nH]n1 ZINC001177263816 1205765809 /nfs/dbraw/zinc/76/58/09/1205765809.db2.gz 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NETIJOICXCSMOI-UHFFFAOYSA-N 1 1 389.477 0.642 20 30 GCEDMO CNS(=O)(=O)C[C@@H]1CCC[N@@H+]1CC#CCN1C(=O)c2ccccc2C1=O ZINC000528420848 1196859109 /nfs/dbraw/zinc/85/91/09/1196859109.db2.gz BQMJPOLSVDEBHH-AWEZNQCLSA-N 1 1 375.450 0.300 20 30 GCEDMO CNS(=O)(=O)C[C@@H]1CCC[N@H+]1CC#CCN1C(=O)c2ccccc2C1=O ZINC000528420848 1196859113 /nfs/dbraw/zinc/85/91/13/1196859113.db2.gz BQMJPOLSVDEBHH-AWEZNQCLSA-N 1 1 375.450 0.300 20 30 GCEDMO CCC(CC)(NC(=O)C1C[NH+](C[C@@H](O)COc2ccccc2C#N)C1)C(N)=O ZINC000528502794 1196864077 /nfs/dbraw/zinc/86/40/77/1196864077.db2.gz IUNMNXUULNWZLF-MRXNPFEDSA-N 1 1 388.468 0.390 20 30 GCEDMO O=C1c2ccccc2C(=O)N1CC#CC[N@H+]1CCC[C@H](n2cc(CO)nn2)C1 ZINC000528512273 1196864985 /nfs/dbraw/zinc/86/49/85/1196864985.db2.gz JRCKMRHFHJOZRJ-INIZCTEOSA-N 1 1 379.420 0.707 20 30 GCEDMO O=C1c2ccccc2C(=O)N1CC#CC[N@@H+]1CCC[C@H](n2cc(CO)nn2)C1 ZINC000528512273 1196864989 /nfs/dbraw/zinc/86/49/89/1196864989.db2.gz JRCKMRHFHJOZRJ-INIZCTEOSA-N 1 1 379.420 0.707 20 30 GCEDMO C[C@@H]1C[N@H+](C)C[C@H](C(=O)N2CC[C@@H]3CN(C(=O)c4ccc(C#N)[nH]4)C[C@@H]3C2)O1 ZINC000985965056 1196964286 /nfs/dbraw/zinc/96/42/86/1196964286.db2.gz OFFCTRIRHQPJEY-ZXFNITATSA-N 1 1 385.468 0.526 20 30 GCEDMO C[C@@H]1C[N@@H+](C)C[C@H](C(=O)N2CC[C@@H]3CN(C(=O)c4ccc(C#N)[nH]4)C[C@@H]3C2)O1 ZINC000985965056 1196964288 /nfs/dbraw/zinc/96/42/88/1196964288.db2.gz OFFCTRIRHQPJEY-ZXFNITATSA-N 1 1 385.468 0.526 20 30 GCEDMO N#CCC1(CS(=O)(=O)NCCCC[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000451168888 1196977881 /nfs/dbraw/zinc/97/78/81/1196977881.db2.gz XYDQNGYKMARGBE-UHFFFAOYSA-N 1 1 392.529 0.992 20 30 GCEDMO C[C@@H]1C[C@@H](O)C[N@H+]1CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000530413917 1196986360 /nfs/dbraw/zinc/98/63/60/1196986360.db2.gz QJMQEONKJXZFSS-ZIAGYGMSSA-N 1 1 385.424 0.910 20 30 GCEDMO Cc1nn(C)c(N2CCN(C(=O)NCC[NH+]3CCSCC3)CC2)c1C#N ZINC000530460825 1196989826 /nfs/dbraw/zinc/98/98/26/1196989826.db2.gz KOTXABNIROFZRK-UHFFFAOYSA-N 1 1 377.518 0.481 20 30 GCEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCC[N@@H+](CCCO)C1 ZINC000452382244 1197054707 /nfs/dbraw/zinc/05/47/07/1197054707.db2.gz LXGBJNQXOOEHRH-GDBMZVCRSA-N 1 1 394.497 0.188 20 30 GCEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CCC[N@H+]1CCCO ZINC000452369328 1197056944 /nfs/dbraw/zinc/05/69/44/1197056944.db2.gz RSHFBSFUULIFGG-GOEBONIOSA-N 1 1 394.497 0.188 20 30 GCEDMO CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCC(NC(=O)C3CC3)CC2)CC1 ZINC000180561746 1197201792 /nfs/dbraw/zinc/20/17/92/1197201792.db2.gz HUVRZCKHYBFTLI-SFHVURJKSA-N 1 1 375.517 0.669 20 30 GCEDMO N#C[C@H](c1cccs1)N1CCN(C(=O)C[N@H+]2CCCN(C(N)=O)CC2)CC1 ZINC000182746279 1197207858 /nfs/dbraw/zinc/20/78/58/1197207858.db2.gz OXIGBZKFUVEMCC-OAHLLOKOSA-N 1 1 390.513 0.543 20 30 GCEDMO N#C[C@H](c1cccs1)N1CCN(C(=O)C[N@@H+]2CCCN(C(N)=O)CC2)CC1 ZINC000182746279 1197207860 /nfs/dbraw/zinc/20/78/60/1197207860.db2.gz OXIGBZKFUVEMCC-OAHLLOKOSA-N 1 1 390.513 0.543 20 30 GCEDMO C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@H]2CCN(C(=O)CC[NH+]3CCOCC3)C[C@H]2C1 ZINC000986696788 1197219040 /nfs/dbraw/zinc/21/90/40/1197219040.db2.gz KUQQQEDKVYWMER-HCXYKTFWSA-N 1 1 391.512 0.607 20 30 GCEDMO Cn1ncc(C(=O)NCc2cccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)c2)c1C#N ZINC000475779411 1197229009 /nfs/dbraw/zinc/22/90/09/1197229009.db2.gz IXIMBWCPSJCSSK-MRXNPFEDSA-N 1 1 380.452 0.919 20 30 GCEDMO C[N@H+]1CC[C@]2(CCN(S(=O)(=O)c3ccccc3S(=O)(=O)NCC#N)C2)C1 ZINC000349444548 1197258508 /nfs/dbraw/zinc/25/85/08/1197258508.db2.gz AJFGAHBMZXVUCO-INIZCTEOSA-N 1 1 398.510 0.205 20 30 GCEDMO CC[C@H](C)[NH+]1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CC1 ZINC000453989683 1197297427 /nfs/dbraw/zinc/29/74/27/1197297427.db2.gz AWKMTDQOAYVKFN-HNNXBMFYSA-N 1 1 395.467 1.329 20 30 GCEDMO CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NCCNc2ccc(C#N)cn2)CC1=O ZINC000729627484 1197360763 /nfs/dbraw/zinc/36/07/63/1197360763.db2.gz MGYAJSBDSVGJIS-DLBZAZTESA-N 1 1 384.484 0.814 20 30 GCEDMO COCCC[N@H+](C[C@H](O)COc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000532714530 1197396655 /nfs/dbraw/zinc/39/66/55/1197396655.db2.gz QAJBNBPECQZGFR-SJORKVTESA-N 1 1 382.482 0.824 20 30 GCEDMO COCCC[N@@H+](C[C@H](O)COc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000532714530 1197396658 /nfs/dbraw/zinc/39/66/58/1197396658.db2.gz QAJBNBPECQZGFR-SJORKVTESA-N 1 1 382.482 0.824 20 30 GCEDMO Cc1cc(NC(=O)C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)n(CCC#N)n1 ZINC000533466727 1197453294 /nfs/dbraw/zinc/45/32/94/1197453294.db2.gz PUADQCWSABPKKJ-HNNXBMFYSA-N 1 1 376.461 0.517 20 30 GCEDMO C#CCC[NH+]1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1 ZINC000068445613 1197468125 /nfs/dbraw/zinc/46/81/25/1197468125.db2.gz GMVGACVGMHSKQD-OAQYLSRUSA-N 1 1 380.448 0.547 20 30 GCEDMO C#CCC[NH+]1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 ZINC000068445611 1197468338 /nfs/dbraw/zinc/46/83/38/1197468338.db2.gz GMVGACVGMHSKQD-NRFANRHFSA-N 1 1 380.448 0.547 20 30 GCEDMO CC(C)CC(N)=[NH+]OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000067711938 1197496100 /nfs/dbraw/zinc/49/61/00/1197496100.db2.gz VDKLSTFCLXDGGI-UHFFFAOYSA-N 1 1 398.485 0.981 20 30 GCEDMO C#CC[NH+]1CCC(C(=O)N2CC[C@H](NC(=O)[C@@H]3C[C@H]3c3cnc[nH]3)[C@H]2C)CC1 ZINC000988750703 1197501748 /nfs/dbraw/zinc/50/17/48/1197501748.db2.gz STZVXNIPTKROIK-DDBAPUKQSA-N 1 1 383.496 0.964 20 30 GCEDMO C=CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[NH+](CC)CC2)c1 ZINC000560390546 1197507134 /nfs/dbraw/zinc/50/71/34/1197507134.db2.gz RKEKRKBCMPKJAX-UHFFFAOYSA-N 1 1 394.497 0.045 20 30 GCEDMO COc1cc(C#N)ccc1OCC(=O)N(CC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000273625808 1199045536 /nfs/dbraw/zinc/04/55/36/1199045536.db2.gz RHLWYWXTIMNKJC-OAHLLOKOSA-N 1 1 395.481 0.523 20 30 GCEDMO CN1CC[N@@H+](C)C[C@@H]1CNC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000542801258 1199051723 /nfs/dbraw/zinc/05/17/23/1199051723.db2.gz QWWVTWCCZPVGAG-ZWKOTPCHSA-N 1 1 384.484 0.599 20 30 GCEDMO CN1CC[N@@H+](C)C[C@@H]1CNC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000542801257 1199052090 /nfs/dbraw/zinc/05/20/90/1199052090.db2.gz QWWVTWCCZPVGAG-ROUUACIJSA-N 1 1 384.484 0.599 20 30 GCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1cn3c(n1)CCC3)C2 ZINC001003142309 1199428050 /nfs/dbraw/zinc/42/80/50/1199428050.db2.gz SAVRHHURRFSFQF-LMSBXDPUSA-N 1 1 381.480 0.789 20 30 GCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1cn3c(n1)CCC3)C2 ZINC001003142309 1199428057 /nfs/dbraw/zinc/42/80/57/1199428057.db2.gz SAVRHHURRFSFQF-LMSBXDPUSA-N 1 1 381.480 0.789 20 30 GCEDMO C#Cc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)[C@@H]2C[N@H+](CC)CCO2)C3)cn1 ZINC001003194577 1199450422 /nfs/dbraw/zinc/45/04/22/1199450422.db2.gz WMGLSMOCEYQQSD-YRXWBPOGSA-N 1 1 382.464 0.645 20 30 GCEDMO C#Cc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)[C@@H]2C[N@@H+](CC)CCO2)C3)cn1 ZINC001003194577 1199450424 /nfs/dbraw/zinc/45/04/24/1199450424.db2.gz WMGLSMOCEYQQSD-YRXWBPOGSA-N 1 1 382.464 0.645 20 30 GCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CCc1cncnc1 ZINC001003676347 1199626640 /nfs/dbraw/zinc/62/66/40/1199626640.db2.gz HLUSTSWBTGHTIB-YRXWBPOGSA-N 1 1 381.480 0.755 20 30 GCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CCc1cncnc1 ZINC001003676347 1199626645 /nfs/dbraw/zinc/62/66/45/1199626645.db2.gz HLUSTSWBTGHTIB-YRXWBPOGSA-N 1 1 381.480 0.755 20 30 GCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cncnc1CC ZINC001003676369 1199626939 /nfs/dbraw/zinc/62/69/39/1199626939.db2.gz IGWBLKMBZBJPQW-OAOYMFHYSA-N 1 1 381.480 0.998 20 30 GCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cncnc1CC ZINC001003676369 1199626940 /nfs/dbraw/zinc/62/69/40/1199626940.db2.gz IGWBLKMBZBJPQW-OAOYMFHYSA-N 1 1 381.480 0.998 20 30 GCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1ccn(C)c(=O)c1)C2 ZINC001003900031 1199701538 /nfs/dbraw/zinc/70/15/38/1199701538.db2.gz VBSMPKJBNUEPPG-BDXSIMOUSA-N 1 1 382.464 0.345 20 30 GCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1ccn(C)c(=O)c1)C2 ZINC001003900031 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C#CCC[NH2+]C[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)n1 ZINC001130222952 1205538248 /nfs/dbraw/zinc/53/82/48/1205538248.db2.gz JKBNBRFFPFURGE-IQWQSGHPSA-N 1 1 387.484 0.721 20 30 GCEDMO C#CCC[NH2+]C[C@@H]1OCC[C@@H]1c1nc(CNC(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)n[nH]1 ZINC001130222952 1205538249 /nfs/dbraw/zinc/53/82/49/1205538249.db2.gz JKBNBRFFPFURGE-IQWQSGHPSA-N 1 1 387.484 0.721 20 30 GCEDMO C=C[C@@H]1OCCC[C@H]1C(=O)NCc1n[nH]c([C@H]2CC[C@@H](C[NH2+]CCO)O2)n1 ZINC001130782760 1205569890 /nfs/dbraw/zinc/56/98/90/1205569890.db2.gz BZFKSCODFJWAOO-LJISPDSOSA-N 1 1 379.461 0.204 20 30 GCEDMO C#CCCCNC(=O)C(=O)N1CCC(CC(=O)N2CC[NH+](CC)CC2)CC1 ZINC000806912393 1205569980 /nfs/dbraw/zinc/56/99/80/1205569980.db2.gz MRFIULVBBWETSB-UHFFFAOYSA-N 1 1 376.501 0.309 20 30 GCEDMO CC[C@@H]1[C@@H](C(=O)NCc2nc([C@H]3CC[C@@H](CNCC#N)O3)n[nH]2)CC[N@H+]1C ZINC001130783209 1205570272 /nfs/dbraw/zinc/57/02/72/1205570272.db2.gz QGSBSFREWOSGIQ-BYNSBNAKSA-N 1 1 375.477 0.484 20 30 GCEDMO CC[C@@H]1[C@@H](C(=O)NCc2n[nH]c([C@H]3CC[C@@H](CNCC#N)O3)n2)CC[N@@H+]1C ZINC001130783209 1205570274 /nfs/dbraw/zinc/57/02/74/1205570274.db2.gz QGSBSFREWOSGIQ-BYNSBNAKSA-N 1 1 375.477 0.484 20 30 GCEDMO CC[C@@H]1[C@@H](C(=O)NCc2n[nH]c([C@H]3CC[C@@H](CNCC#N)O3)n2)CC[N@H+]1C ZINC001130783209 1205570275 /nfs/dbraw/zinc/57/02/75/1205570275.db2.gz QGSBSFREWOSGIQ-BYNSBNAKSA-N 1 1 375.477 0.484 20 30 GCEDMO C=C(C)C[NH2+]C[C@@H]1CC[C@H](c2nc(CNC(=O)[C@H]3C[C@@H](C)CC(=O)N3)n[nH]2)O1 ZINC001130783013 1205570312 /nfs/dbraw/zinc/57/03/12/1205570312.db2.gz KHFZLSSLUGQYHI-LXTVHRRPSA-N 1 1 390.488 0.721 20 30 GCEDMO CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)N2CC[N@@H+](CCO)C(C)(C)C2)C1 ZINC000807110508 1205575648 /nfs/dbraw/zinc/57/56/48/1205575648.db2.gz UVWJSPDHTLGBMS-LSDHHAIUSA-N 1 1 395.504 0.844 20 30 GCEDMO C[N@H+]1CCCN(c2ccc(NC(=O)C(=O)NCCn3cnc(C#N)n3)cc2)CC1 ZINC000807366771 1205579784 /nfs/dbraw/zinc/57/97/84/1205579784.db2.gz FZRCWLXGKBHHRA-UHFFFAOYSA-N 1 1 396.455 0.047 20 30 GCEDMO 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ZINC000747608142 1205639381 /nfs/dbraw/zinc/63/93/81/1205639381.db2.gz UURWVDCTYYOOSO-UHFFFAOYSA-N 1 1 375.502 0.797 20 30 GCEDMO C[N@H+]1CC[C@@H]2CN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)C[C@@H]2C1 ZINC000812320876 1205663771 /nfs/dbraw/zinc/66/37/71/1205663771.db2.gz BJWPQZFGZIQMBN-CVEARBPZSA-N 1 1 376.482 0.902 20 30 GCEDMO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1C[C@@H]2CC[N@@H+](C)C[C@@H]2C1 ZINC000812330095 1205663792 /nfs/dbraw/zinc/66/37/92/1205663792.db2.gz AVLGLXCOSYCKCD-CWRNSKLLSA-N 1 1 376.482 0.635 20 30 GCEDMO CC(N=Nc1cnnn1C)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000814979270 1205697031 /nfs/dbraw/zinc/69/70/31/1205697031.db2.gz FDBATAZZXULQMV-UHFFFAOYSA-N 1 1 379.490 0.881 20 30 GCEDMO C#CC[N@@H+](C)CCCNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1 ZINC000815082262 1205697963 /nfs/dbraw/zinc/69/79/63/1205697963.db2.gz IAIRZKLACILUON-UHFFFAOYSA-N 1 1 399.538 0.705 20 30 GCEDMO C#CC[N@H+](C)CCCNS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1OC ZINC000815083233 1205698163 /nfs/dbraw/zinc/69/81/63/1205698163.db2.gz RPFOZHQIFSRKFQ-UHFFFAOYSA-N 1 1 384.454 0.724 20 30 GCEDMO CC(C)C[C@H](NC(=O)[C@@H]1CCC[N@H+]1[C@H](C)CCCC#N)C(=O)NCC(N)=O ZINC001172501963 1205716269 /nfs/dbraw/zinc/71/62/69/1205716269.db2.gz SLLRMBAPLYMKTF-PMPSAXMXSA-N 1 1 379.505 0.666 20 30 GCEDMO C#CCNC(=O)[C@@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1c[nH]c3ncccc13)C2 ZINC001110170589 1205722034 /nfs/dbraw/zinc/72/20/34/1205722034.db2.gz LYQVGCGGDGATFS-WCZJQEMASA-N 1 1 379.464 0.965 20 30 GCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1c[nH]c3ncccc13)C2 ZINC001110170589 1205722037 /nfs/dbraw/zinc/72/20/37/1205722037.db2.gz LYQVGCGGDGATFS-WCZJQEMASA-N 1 1 379.464 0.965 20 30 GCEDMO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CCC[C@H](c3nnc(N)o3)C2)CC1 ZINC001174965767 1205733657 /nfs/dbraw/zinc/73/36/57/1205733657.db2.gz RYZHGPDZDWLXEA-GJZGRUSLSA-N 1 1 375.477 0.524 20 30 GCEDMO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CCC[C@H](c3nnc(N)o3)C2)CC1 ZINC001174965767 1205733658 /nfs/dbraw/zinc/73/36/58/1205733658.db2.gz RYZHGPDZDWLXEA-GJZGRUSLSA-N 1 1 375.477 0.524 20 30 GCEDMO CCN(CCC#N)C(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)CCOCCOC)C2 ZINC001110182140 1205735872 /nfs/dbraw/zinc/73/58/72/1205735872.db2.gz XUVVRSXQUBXVGW-IKGGRYGDSA-N 1 1 380.489 0.523 20 30 GCEDMO CCN(CCC#N)C(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)CCOCCOC)C2 ZINC001110182140 1205735873 /nfs/dbraw/zinc/73/58/73/1205735873.db2.gz XUVVRSXQUBXVGW-IKGGRYGDSA-N 1 1 380.489 0.523 20 30 GCEDMO C#CCNC(=O)[C@@H](C)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)C[N@H+](C)Cc1ccccc1)C2 ZINC001110191691 1205742881 /nfs/dbraw/zinc/74/28/81/1205742881.db2.gz FNQKVZNQNLEEAG-LMCOJAPRSA-N 1 1 382.508 0.978 20 30 GCEDMO C#CCNC(=O)[C@@H](C)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)C[N@@H+](C)Cc1ccccc1)C2 ZINC001110191691 1205742882 /nfs/dbraw/zinc/74/28/82/1205742882.db2.gz FNQKVZNQNLEEAG-LMCOJAPRSA-N 1 1 382.508 0.978 20 30 GCEDMO CCOC(=O)CO/N=C(\C(=O)N1Cc2ccccc2C[C@H]1C[NH3+])c1cc[nH]n1 ZINC001177266246 1205766195 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MDDKTEQEJDRDKG-ZWKOTPCHSA-N 1 1 398.463 0.310 20 30 GCEDMO C=C[C@@H](CO)NC(=O)[C@@H]1C[N@H+](C)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1 ZINC001179157107 1205804147 /nfs/dbraw/zinc/80/41/47/1205804147.db2.gz ZMPYZKOJZSEKSP-GJZGRUSLSA-N 1 1 383.489 0.750 20 30 GCEDMO C[N@@H+]1CCO[C@@H](C(=O)N2CCC[C@@]3(C2)COCCN(c2cccc(C#N)n2)C3)C1 ZINC001180761115 1205830237 /nfs/dbraw/zinc/83/02/37/1205830237.db2.gz WSVLGIKTJBSHJH-WIYYLYMNSA-N 1 1 399.495 0.729 20 30 GCEDMO C[N@H+]1CCO[C@@H](C(=O)N2CCC[C@@]3(C2)COCCN(c2cccc(C#N)n2)C3)C1 ZINC001180761115 1205830239 /nfs/dbraw/zinc/83/02/39/1205830239.db2.gz WSVLGIKTJBSHJH-WIYYLYMNSA-N 1 1 399.495 0.729 20 30 GCEDMO CCCCCCCCCCCC(=O)N(C)CC(=O)N1CN[C@H]([NH3+])[C@H]2NCN[C@H]21 ZINC001181359688 1205842661 /nfs/dbraw/zinc/84/26/61/1205842661.db2.gz AOZLJIFIMNQSKN-AABGKKOBSA-N 1 1 396.580 0.885 20 30 GCEDMO N#C[C@@H](NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1Cc1ccccc1)C(N)=O ZINC001182541143 1205876298 /nfs/dbraw/zinc/87/62/98/1205876298.db2.gz ALLBKYPPYZFLNE-WOJBJXKFSA-N 1 1 391.475 0.867 20 30 GCEDMO C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CNC(=O)OC)C2 ZINC001110335779 1205895970 /nfs/dbraw/zinc/89/59/70/1205895970.db2.gz ICMRWWUDGSKVRY-JJXSEGSLSA-N 1 1 380.489 0.877 20 30 GCEDMO C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CNC(=O)OC)C2 ZINC001110335779 1205895972 /nfs/dbraw/zinc/89/59/72/1205895972.db2.gz ICMRWWUDGSKVRY-JJXSEGSLSA-N 1 1 380.489 0.877 20 30 GCEDMO C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CNC(=O)OC)C2 ZINC001110335778 1205896043 /nfs/dbraw/zinc/89/60/43/1205896043.db2.gz ICMRWWUDGSKVRY-FPCVCCKLSA-N 1 1 380.489 0.877 20 30 GCEDMO C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CNC(=O)OC)C2 ZINC001110335778 1205896045 /nfs/dbraw/zinc/89/60/45/1205896045.db2.gz ICMRWWUDGSKVRY-FPCVCCKLSA-N 1 1 380.489 0.877 20 30 GCEDMO C=CCOCc1nn(C)c2c1CN(C(=O)C[N@H+]1CC[C@H](C(=O)OC)C1)CC2 ZINC001186105226 1205935167 /nfs/dbraw/zinc/93/51/67/1205935167.db2.gz ADABFIBMEDXIOW-AWEZNQCLSA-N 1 1 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