smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)[O-])[C@@H]2CCCOC2)c1 ZINC000262880293 939082429 /nfs/dbraw/zinc/08/24/29/939082429.db2.gz XSXVXJAEYGRFJG-HIFRSBDPSA-N -1 0 380.422 0.208 20 30 GCEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)[O-])[C@H]2CCCOC2)c1 ZINC000262880297 939082509 /nfs/dbraw/zinc/08/25/09/939082509.db2.gz XSXVXJAEYGRFJG-ZFWWWQNUSA-N -1 0 380.422 0.208 20 30 GCEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)[O-])[C@@H]2CCCOC2)c1 ZINC000262880295 939082600 /nfs/dbraw/zinc/08/26/00/939082600.db2.gz XSXVXJAEYGRFJG-UKRRQHHQSA-N -1 0 380.422 0.208 20 30 GCEDRM COc1ccc(CN2CC[C@@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])C2=O)c(OC)c1 ZINC001611046845 970868100 /nfs/dbraw/zinc/86/81/00/970868100.db2.gz MAFRYWFDQFKZGU-AUUYWEPGSA-N -1 0 389.408 0.925 20 30 GCEDRM CCN1C(=O)C[C@H](C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)[C@H]1c1cccnc1 ZINC001571308061 946428582 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C#Cc1ccc(C(=O)NC2(C)CCN(c3ccnc(-c4nnn[n-]4)n3)CC2)nc1 ZINC001573288439 946866410 /nfs/dbraw/zinc/86/64/10/946866410.db2.gz QLYKPTSIDUHYNJ-UHFFFAOYSA-N -1 0 389.423 0.822 20 30 GCEDRM C#CCOc1ccc(C(=O)N[C@H](C)[C@@H](C)Nc2ccnc(-c3nnn[n-]3)n2)cc1 ZINC001573290276 946900679 /nfs/dbraw/zinc/90/06/79/946900679.db2.gz VBOSOXYMFGDQLP-CHWSQXEVSA-N -1 0 392.423 0.710 20 30 GCEDRM C#Cc1cncc(C(=O)N2CCCC[C@H]2CNc2ccnc(-c3nnn[n-]3)n2)c1 ZINC001573291843 946923750 /nfs/dbraw/zinc/92/37/50/946923750.db2.gz KMMJUQIDSKRMBJ-HNNXBMFYSA-N -1 0 389.423 0.562 20 30 GCEDRM C#Cc1cncc(C(=O)N2CC[C@@H](Nc3ccnc(-c4nnn[n-]4)n3)[C@H]2C)c1 ZINC001573292325 946933379 /nfs/dbraw/zinc/93/33/79/946933379.db2.gz TZHJPHDYECGEET-BXUZGUMPSA-N -1 0 375.396 0.170 20 30 GCEDRM C#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC001602692040 971299790 /nfs/dbraw/zinc/29/97/90/971299790.db2.gz CARFKTMGTHWGQH-AWEZNQCLSA-N -1 0 380.422 0.304 20 30 GCEDRM C#CCN(CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)[O-] ZINC001602701093 971326632 /nfs/dbraw/zinc/32/66/32/971326632.db2.gz VTUWJRQEUIFMKT-UHFFFAOYSA-N -1 0 393.465 0.820 20 30 GCEDRM C=C[C@](C)(O)CC(=O)N[C@H]1CCN(c2nc(-c3nnn[n-]3)c(Cl)s2)C1 ZINC001573309128 947190805 /nfs/dbraw/zinc/19/08/05/947190805.db2.gz CUGRQTPTWDVTNW-RTHLEPHNSA-N -1 0 383.865 0.999 20 30 GCEDRM C[C@@H](C#N)C(=O)NC[C@H]1CN(c2ccnc(-c3nnn[n-]3)n2)CCC1(F)F ZINC001573584286 947217111 /nfs/dbraw/zinc/21/71/11/947217111.db2.gz SQMFRRTZBNRUFV-UWVGGRQHSA-N -1 0 377.359 0.394 20 30 GCEDRM C=C[C@@](C)(O)CC(=O)N[C@@H]1CC12CCN(c1ccnc(-c3nnn[n-]3)n1)CC2 ZINC001573310357 947221160 /nfs/dbraw/zinc/22/11/60/947221160.db2.gz WXHMVMZCUKYMLF-SJKOYZFVSA-N -1 0 384.444 0.459 20 30 GCEDRM C=CCC1(C(=O)NCCCN(C)c2cnc(-c3nn[nH]n3)cn2)CCOCC1 ZINC001573326548 947375037 /nfs/dbraw/zinc/37/50/37/947375037.db2.gz QINFDVSLWFQIOY-UHFFFAOYSA-N -1 0 386.460 0.972 20 30 GCEDRM C=CCCC(=O)N[C@H]1CCN(c2nc(-c3nnn[n-]3)c(Cl)s2)C[C@@H]1O ZINC001573328001 947402841 /nfs/dbraw/zinc/40/28/41/947402841.db2.gz 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GCEDRM C[C@H](C(=O)N1CC[C@H](N(C)c2cccc(C#N)c2)C1)n1cnc(-c2nnn[n-]2)n1 ZINC001573616566 947625217 /nfs/dbraw/zinc/62/52/17/947625217.db2.gz JIYREXFNJFMLEH-DOMZBBRYSA-N -1 0 392.427 0.628 20 30 GCEDRM CC#CCCCC(=O)NC[C@]1(C)CN(c2ccnc(-c3nnn[n-]3)n2)CCO1 ZINC001573357928 947654729 /nfs/dbraw/zinc/65/47/29/947654729.db2.gz COLDFNUXZJAYNC-GOSISDBHSA-N -1 0 384.444 0.562 20 30 GCEDRM C=CCn1nc(C)c(-c2cc(C(=O)N3CCN(C(=O)C(=O)[O-])CC3)[nH]n2)c1C ZINC001602731229 971413816 /nfs/dbraw/zinc/41/38/16/971413816.db2.gz ZSXWLZIKDOOHAT-UHFFFAOYSA-N -1 0 386.412 0.445 20 30 GCEDRM CC#CCCCC(=O)N1CCC[C@@](CO)(Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001573358624 947666626 /nfs/dbraw/zinc/66/66/26/947666626.db2.gz GFRPWHDJTZNDRR-GOSISDBHSA-N -1 0 384.444 0.038 20 30 GCEDRM Cc1cc(C)n(N=CCN2C(=O)c3ccccc3C2=O)c(=O)c1-c1nnn[n-]1 ZINC000826264812 947764179 /nfs/dbraw/zinc/76/41/79/947764179.db2.gz BEKJUVVHFRXUJZ-UHFFFAOYSA-N -1 0 377.364 0.775 20 30 GCEDRM Cc1cccc(N2CCN(C(=O)Cn3cnc(-c4nnn[n-]4)c3C#N)CC2)c1 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ZINC001593801348 954850461 /nfs/dbraw/zinc/85/04/61/954850461.db2.gz OBOIQDPUITVFRU-QGZVFWFLSA-N -1 0 394.453 0.248 20 30 GCEDRM COC(=O)C1CC2(C1)CN(S(=O)(=O)c1cncc(C#N)c1)C[C@@H]2C(=O)[O-] ZINC001593824980 955091547 /nfs/dbraw/zinc/09/15/47/955091547.db2.gz CIKGCXZDNWKQSB-RYCVTPFZSA-N -1 0 379.394 0.228 20 30 GCEDRM COC(=O)C1CC2(C1)CN(S(=O)(=O)CC1(C#N)CCCC1)C[C@@H]2C(=O)[O-] ZINC001593825387 955101442 /nfs/dbraw/zinc/10/14/42/955101442.db2.gz KEAYMCBLSFPNTK-UIORMTCPSA-N -1 0 384.454 0.986 20 30 GCEDRM COC(=O)CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)CCCC#N)cc1 ZINC001593838950 955334241 /nfs/dbraw/zinc/33/42/41/955334241.db2.gz UNSJQRFIVNSNPV-UHFFFAOYSA-N -1 0 396.421 0.854 20 30 GCEDRM O=C([O-])[C@@H]1CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C[C@H]1C1CC1 ZINC000846135070 955697333 /nfs/dbraw/zinc/69/73/33/955697333.db2.gz ADNYEFLOMLECIB-QWHCGFSZSA-N -1 0 377.422 0.294 20 30 GCEDRM N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN[C@@]2(C(=O)[O-])CCOC2)CC1 ZINC001594600904 956127931 /nfs/dbraw/zinc/12/79/31/956127931.db2.gz COPTUWACTBEDLW-LPHOPBHVSA-N -1 0 390.415 0.368 20 30 GCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@H](C)[C@H](C(=O)[O-])C1 ZINC001589132215 956211008 /nfs/dbraw/zinc/21/10/08/956211008.db2.gz QKATZNPFIRICCX-SLEUVZQESA-N -1 0 379.438 0.794 20 30 GCEDRM N#Cc1c2c(sc1NC(=O)CCN1CCN(C(=O)C(=O)[O-])CC1)CCC2 ZINC001594613840 956226655 /nfs/dbraw/zinc/22/66/55/956226655.db2.gz DBRCGPOOFFLSNQ-UHFFFAOYSA-N -1 0 376.438 0.666 20 30 GCEDRM N#Cc1ccc(F)c(CS(=O)(=O)N[C@@H]2CCCCN(CC(=O)[O-])C2=O)c1 ZINC001594619797 956271191 /nfs/dbraw/zinc/27/11/91/956271191.db2.gz PFJZKHWXMDRISC-CQSZACIVSA-N -1 0 383.401 0.582 20 30 GCEDRM N#Cc1ccc(N2CC[C@@H](C(=O)N3CCS(=O)(=O)C[C@@H]3C(=O)[O-])C2)c(F)c1 ZINC001594621973 956290296 /nfs/dbraw/zinc/29/02/96/956290296.db2.gz VSJJWHOLMFTQRX-IUODEOHRSA-N -1 0 395.412 0.234 20 30 GCEDRM N#Cc1cccc(S(=O)(=O)N[C@@H]2CCCCN(CC(=O)[O-])C2=O)c1Cl ZINC001594628950 956338775 /nfs/dbraw/zinc/33/87/75/956338775.db2.gz YMJHZUAJNRFOTP-LLVKDONJSA-N -1 0 385.829 0.956 20 30 GCEDRM N#Cc1cn(CC(=O)[O-])c(=O)n(Cc2ccccc2OCC(F)(F)F)c1=O ZINC001594632816 956353677 /nfs/dbraw/zinc/35/36/77/956353677.db2.gz DFOSUIIYZGUNLQ-UHFFFAOYSA-N -1 0 383.282 0.956 20 30 GCEDRM N#Cc1cn(CC(=O)[O-])c(=O)n(Cc2ccc(C(=O)N3CCCC3)cc2)c1=O ZINC001594632828 956353793 /nfs/dbraw/zinc/35/37/93/956353793.db2.gz DLSAOQJNVBNKCM-UHFFFAOYSA-N -1 0 382.376 0.251 20 30 GCEDRM N#Cc1cn(CC(=O)[O-])c(=O)n(CCOc2ccccc2Br)c1=O ZINC001594632873 956355083 /nfs/dbraw/zinc/35/50/83/956355083.db2.gz FZNOWRNYXCIHJX-UHFFFAOYSA-N -1 0 394.181 0.808 20 30 GCEDRM N#Cc1cn(CC(=O)[O-])c(=O)n(CC(=O)Nc2ccc3ccccc3c2)c1=O ZINC001594633936 956360523 /nfs/dbraw/zinc/36/05/23/956360523.db2.gz ZWKPOPQFXXUCIC-UHFFFAOYSA-N -1 0 378.344 0.758 20 30 GCEDRM COCCN(CCC(=O)[O-])C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N ZINC001594005154 956960957 /nfs/dbraw/zinc/96/09/57/956960957.db2.gz NFCSXXCGYOAPQT-CHWSQXEVSA-N -1 0 384.433 0.878 20 30 GCEDRM C#C[C@H](NC(=O)[C@]1(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCO1)C1CCOCC1 ZINC001588386549 957979383 /nfs/dbraw/zinc/97/93/83/957979383.db2.gz BRAKXZMRBZYWGM-LIRRHRJNSA-N -1 0 396.440 0.622 20 30 GCEDRM C#C[C@@H](NC(=O)N1CCC(N2C[C@H](C(=O)[O-])CC2=O)CC1)C1CCOCC1 ZINC001588388691 957998279 /nfs/dbraw/zinc/99/82/79/957998279.db2.gz YTCCUGKDDAGKSI-GDBMZVCRSA-N -1 0 377.441 0.522 20 30 GCEDRM C#CCN(CC(=O)[O-])C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OCC ZINC001588411200 958147879 /nfs/dbraw/zinc/14/78/79/958147879.db2.gz QTJXKIKXKXDOSG-UHFFFAOYSA-N -1 0 383.426 0.887 20 30 GCEDRM C#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC001588419189 958192895 /nfs/dbraw/zinc/19/28/95/958192895.db2.gz WZSHLSMDMIRQSE-UHFFFAOYSA-N -1 0 376.390 0.918 20 30 GCEDRM C#CCN(CC(=O)[O-])CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC001588420076 958198140 /nfs/dbraw/zinc/19/81/40/958198140.db2.gz KYECEOMQMWOUFJ-UHFFFAOYSA-N -1 0 381.454 0.675 20 30 GCEDRM C#CCN(CC(=O)[O-])S(=O)(=O)c1cc(C(=O)OC)ccc1Br ZINC001588425153 958223139 /nfs/dbraw/zinc/22/31/39/958223139.db2.gz GEYGCGFZAXYYDH-UHFFFAOYSA-N -1 0 390.211 0.944 20 30 GCEDRM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccncc2)C(=O)[O-])cc1 ZINC001588465132 958496588 /nfs/dbraw/zinc/49/65/88/958496588.db2.gz KQPZBAGRYXDKHV-MRXNPFEDSA-N -1 0 389.433 0.972 20 30 GCEDRM CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC001573340400 958536879 /nfs/dbraw/zinc/53/68/79/958536879.db2.gz PMMKARDKRLLXGN-ZIAGYGMSSA-N -1 0 395.456 0.875 20 30 GCEDRM CC(C)(C)OC(=O)N1CCC(C#CC(=O)N2CCN(C(=O)C(=O)[O-])CC2)CC1 ZINC001573433213 958794549 /nfs/dbraw/zinc/79/45/49/958794549.db2.gz FJPQZSVSDXTDPY-UHFFFAOYSA-N -1 0 393.440 0.392 20 30 GCEDRM CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cccn(CC(=O)[O-])c2=O)[C@@H](C#N)C1 ZINC001573436067 958800694 /nfs/dbraw/zinc/80/06/94/958800694.db2.gz MMEPNJIOKMRSGB-AAEUAGOBSA-N -1 0 390.396 0.422 20 30 GCEDRM CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)NCC2(C(=O)[O-])CCOCC2)C1 ZINC001573437227 958814012 /nfs/dbraw/zinc/81/40/12/958814012.db2.gz SESJPKGEWXGHJJ-QWHCGFSZSA-N -1 0 396.444 0.926 20 30 GCEDRM Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](C)[C@H]3C(=O)[O-])CC2)o1 ZINC001594445160 959322252 /nfs/dbraw/zinc/32/22/52/959322252.db2.gz PCVKHYHSSLXEKD-WBMJQRKESA-N -1 0 375.429 0.688 20 30 GCEDRM COc1cccc([C@@H](C#N)NC(=O)C2(C(=O)[O-])CCS(=O)(=O)CC2)c1OC ZINC001574233835 960429477 /nfs/dbraw/zinc/42/94/77/960429477.db2.gz VPMQEVNBJXCGKM-GFCCVEGCSA-N -1 0 396.421 0.664 20 30 GCEDRM CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NS(=O)(=O)N2CCC[C@H]2C(=O)[O-])C1 ZINC001588678152 960577314 /nfs/dbraw/zinc/57/73/14/960577314.db2.gz XETNQDPBFGUNSM-TUAOUCFPSA-N -1 0 388.446 0.129 20 30 GCEDRM C[C@@H](c1ccc(F)cc1)N(C)C(=O)Cn1c(=O)c(C#N)cn(CC(=O)[O-])c1=O ZINC001603286607 972525862 /nfs/dbraw/zinc/52/58/62/972525862.db2.gz IKARSJGJDWPWAJ-NSHDSACASA-N -1 0 388.355 0.325 20 30 GCEDRM CC(C)(C)OC(=O)N1CCO[C@](C(=O)[O-])(C(=O)NCc2cncc(C#N)c2)C1 ZINC001588700153 960802707 /nfs/dbraw/zinc/80/27/07/960802707.db2.gz RJCMRKQMTYMUOK-SFHVURJKSA-N -1 0 390.396 0.660 20 30 GCEDRM CC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)N1CCN(C(=O)C(=O)[O-])CC1 ZINC001588706799 960851769 /nfs/dbraw/zinc/85/17/69/960851769.db2.gz UCZJSXNFXCAKQN-GFCCVEGCSA-N -1 0 382.417 0.329 20 30 GCEDRM N#CCS(=O)(=O)c1ccc(F)c(C(=O)N[C@H](Cc2ccncc2)C(=O)[O-])c1 ZINC001574480775 961667534 /nfs/dbraw/zinc/66/75/34/961667534.db2.gz QFBOZOIDPVWBNO-OAHLLOKOSA-N -1 0 391.380 0.944 20 30 GCEDRM N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H](CCC(=O)[O-])C2)c1 ZINC001574488777 961699578 /nfs/dbraw/zinc/69/95/78/961699578.db2.gz FIROPOAUKNWLTC-CYBMUJFWSA-N -1 0 379.438 0.940 20 30 GCEDRM COc1cc(C(=O)[O-])ccc1S(=O)(=O)N(CCC#N)CCN1CCOCC1 ZINC001336197730 961953228 /nfs/dbraw/zinc/95/32/28/961953228.db2.gz HOMPXKCEXJDWFG-UHFFFAOYSA-N -1 0 397.453 0.630 20 30 GCEDRM C=CCOC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1)C(=O)[O-] ZINC000262906450 961983741 /nfs/dbraw/zinc/98/37/41/961983741.db2.gz FBPVZFMEZUITKU-LBPRGKRZSA-N -1 0 386.426 0.758 20 30 GCEDRM C=CCOC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-] ZINC000262925297 962007416 /nfs/dbraw/zinc/00/74/16/962007416.db2.gz GNYYJMJEDZGXMX-ZBFHGGJFSA-N -1 0 396.465 0.859 20 30 GCEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)[O-])cc1 ZINC000263053056 962186678 /nfs/dbraw/zinc/18/66/78/962186678.db2.gz SCXIALZFEVLWPV-NUEKZKHPSA-N -1 0 376.434 0.923 20 30 GCEDRM C=CCOC[C@H](NC(=O)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1)C(=O)[O-] ZINC000263097963 962248840 /nfs/dbraw/zinc/24/88/40/962248840.db2.gz TXECEQSUPOBLFG-RRFJBIMHSA-N -1 0 396.440 0.740 20 30 GCEDRM COc1cc(C#N)ccc1OCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000263295017 962437498 /nfs/dbraw/zinc/43/74/98/962437498.db2.gz SDWWWTYFQKSTPF-ZDUSSCGKSA-N -1 0 377.397 0.677 20 30 GCEDRM C#CCCCn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@@H](CC(=O)[O-])[C@H](O)C1 ZINC001573301691 962633631 /nfs/dbraw/zinc/63/36/31/962633631.db2.gz ILKDZWOERJHLKW-HWMZRRJGSA-N -1 0 392.456 0.687 20 30 GCEDRM C#CC[C@@H](NS(=O)(=O)c1cc(C(N)=O)c(Br)cc1F)C(=O)[O-] ZINC001573302667 962658431 /nfs/dbraw/zinc/65/84/31/962658431.db2.gz DJEWEXOJHNDBCG-SECBINFHSA-N -1 0 393.190 0.442 20 30 GCEDRM C#CCN1CCC[C@H](NC(=O)N[C@@H]2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C1 ZINC001573310686 962689271 /nfs/dbraw/zinc/68/92/71/962689271.db2.gz BGYGOKIPGFTWTO-DGSCNEQVSA-N -1 0 397.497 0.194 20 30 GCEDRM C#CCSCCn1c(CN2CCCC2=O)nnc1N1CC[C@H](C(=O)[O-])C1 ZINC001573312442 962723009 /nfs/dbraw/zinc/72/30/09/962723009.db2.gz UCUNTFWFQNNCRR-ZDUSSCGKSA-N -1 0 377.470 0.678 20 30 GCEDRM C=C(C)C[C@H](NS(=O)(=O)c1ccccc1S(=O)(=O)NCC)C(=O)[O-] ZINC001573324356 962783856 /nfs/dbraw/zinc/78/38/56/962783856.db2.gz PVSQAOJFWYEMHV-NSHDSACASA-N -1 0 376.456 0.683 20 30 GCEDRM C[C@@H](CC(=O)N1[C@H](C)CC[C@@H]1C(=O)[O-])/N=C1/NS(=O)(=O)c2ccccc21 ZINC001588988674 962785468 /nfs/dbraw/zinc/78/54/68/962785468.db2.gz BIBBWUPDLOMYED-DMDPSCGWSA-N -1 0 379.438 0.968 20 30 GCEDRM C[C@H](CC(=O)N1CCC[C@@]1(C)C(=O)[O-])/N=C1/NS(=O)(=O)c2ccccc21 ZINC001588989765 962802331 /nfs/dbraw/zinc/80/23/31/962802331.db2.gz XSDJIYGUIXLSDP-DIFFPNOSSA-N -1 0 379.438 0.969 20 30 GCEDRM C#CC[C@H](NS(=O)(=O)c1ccc(NS(=O)(=O)CC)c(F)c1)C(=O)[O-] ZINC000275068587 962821754 /nfs/dbraw/zinc/82/17/54/962821754.db2.gz WBSJNYSHCSRXLS-LBPRGKRZSA-N -1 0 378.403 0.342 20 30 GCEDRM C[C@@H](CC(=O)N[C@H]1CCC[C@H]1C(=O)[O-])/N=C1/NS(=O)(=O)c2ccccc21 ZINC001588994053 962824644 /nfs/dbraw/zinc/82/46/44/962824644.db2.gz LQFDXJFGUDFDRO-LOWVWBTDSA-N -1 0 379.438 0.873 20 30 GCEDRM C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)[O-])c2ccnn2C)c1 ZINC001573337514 962866189 /nfs/dbraw/zinc/86/61/89/962866189.db2.gz PSUZNTRVAVJUMV-CQSZACIVSA-N -1 0 378.410 0.440 20 30 GCEDRM C=CCN1C(=O)C(=O)N(CC(=O)N[C@@](C)(Cc2ccc(F)cc2)C(=O)[O-])C1=O ZINC001573368789 963086753 /nfs/dbraw/zinc/08/67/53/963086753.db2.gz RSTZPTSBMJXYGB-SFHVURJKSA-N -1 0 391.355 0.305 20 30 GCEDRM C#CCCN(CCOC)C(=O)C(=O)N[C@@H]1CCSC2(CC(C(=O)[O-])C2)C1 ZINC001588448228 964094641 /nfs/dbraw/zinc/09/46/41/964094641.db2.gz YXGFGNCZFLHNGI-TXKKKEFDSA-N -1 0 382.482 0.730 20 30 GCEDRM N#Cc1ncccc1S(=O)(=O)N1CCC(N2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000593218711 968490289 /nfs/dbraw/zinc/49/02/89/968490289.db2.gz TVIUCRBDSCNAHX-NSHDSACASA-N -1 0 378.410 0.039 20 30 GCEDRM N#CCc1cccc(S(=O)(=O)N2CCC(N3C[C@H](C(=O)[O-])CC3=O)CC2)c1 ZINC000619471672 968510653 /nfs/dbraw/zinc/51/06/53/968510653.db2.gz ZCGZLZSBYALGJH-CQSZACIVSA-N -1 0 391.449 0.839 20 30 GCEDRM C=CCOC[C@@H]1NC(=O)N([C@H]2CCN([C@H](C(=O)[O-])c3ccccc3)C2=O)C1=O ZINC001609636788 970429899 /nfs/dbraw/zinc/42/98/99/970429899.db2.gz CRXBZWOYPCYVFT-KKUMJFAQSA-N -1 0 387.392 0.536 20 30 GCEDRM CC(=O)NCCN(C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1)[C@@H](C)C(=O)[O-] ZINC001609662892 970436610 /nfs/dbraw/zinc/43/66/10/970436610.db2.gz KHGFZYFZDJPQRG-SWLSCSKDSA-N -1 0 386.408 0.349 20 30 GCEDRM CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(C(=O)[O-])=NO2)cc1 ZINC001604216553 972699028 /nfs/dbraw/zinc/69/90/28/972699028.db2.gz RIOAMYSMJABKFY-AZDDOORDSA-N -1 0 394.409 0.667 20 30 GCEDRM COC(=O)C1CC2(C1)CN(S(=O)(=O)c1ccccc1C#N)C[C@@H]2C(=O)[O-] ZINC001604289050 972882124 /nfs/dbraw/zinc/88/21/24/972882124.db2.gz BMMMZSJDAYFBNB-UIORMTCPSA-N -1 0 378.406 0.833 20 30 GCEDRM COC[C@@]1(C(=O)[O-])CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C1 ZINC001604527134 973484801 /nfs/dbraw/zinc/48/48/01/973484801.db2.gz WYXDTZRUWLNGBC-QGZVFWFLSA-N -1 0 380.422 0.423 20 30 GCEDRM COCCN(CCC#N)S(=O)(=O)N1C[C@H](C(=O)[O-])C[C@H](c2cnn(C)c2)C1 ZINC001604598097 973697401 /nfs/dbraw/zinc/69/74/01/973697401.db2.gz XEQXPTVBEFGRPI-UONOGXRCSA-N -1 0 399.473 0.017 20 30 GCEDRM N#CCCNS(=O)(=O)c1ccc(C(=O)NC2(CC(=O)[O-])CCOCC2)cc1 ZINC001605586439 973882243 /nfs/dbraw/zinc/88/22/43/973882243.db2.gz WMJCWKBHGGTOSX-UHFFFAOYSA-N -1 0 395.437 0.632 20 30 GCEDRM N#Cc1cc(S(=O)(=O)N[C@@]2(C(=O)[O-])CCOC2)ccc1Br ZINC001605597451 973898958 /nfs/dbraw/zinc/89/89/58/973898958.db2.gz RGGQDRMFAOBGPX-LBPRGKRZSA-N -1 0 375.200 0.843 20 30 GCEDRM N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)cc1 ZINC001605612045 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ZINC000263144403 962298258 /nfs/dbraw/zinc/29/82/58/962298258.db2.gz WYAPXVOGEQPDMV-CQSZACIVSA-N -1 0 399.469 0.585 20 30 GCEDRM C=CCOC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1)C(=O)[O-] ZINC000263178355 962333006 /nfs/dbraw/zinc/33/30/06/962333006.db2.gz ZINWOZBYGVFRMU-OCCSQVGLSA-N -1 0 392.408 0.829 20 30 GCEDRM C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1C(=O)[O-] ZINC001573301461 962628387 /nfs/dbraw/zinc/62/83/87/962628387.db2.gz CKFUBNKHXVQRSY-LLVKDONJSA-N -1 0 387.435 0.204 20 30 GCEDRM C=C(C)C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)C(=O)[O-] ZINC001573321130 962755073 /nfs/dbraw/zinc/75/50/73/962755073.db2.gz IVJJCPXQYCAEPF-KUHUBIRLSA-N -1 0 389.408 0.998 20 30 GCEDRM C=C(C)C[C@@H](NS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1)C(=O)[O-] ZINC001573324464 962785286 /nfs/dbraw/zinc/78/52/86/962785286.db2.gz UISVVKJBXRIFKH-GFCCVEGCSA-N -1 0 380.419 0.895 20 30 GCEDRM C=CCCOCCn1c(-c2cnn(C)c2)nnc1N1C[C@@H](CC(=O)[O-])[C@H](O)C1 ZINC001573360092 963032705 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OYFOSZZBNPTGBQ-GFCCVEGCSA-N -1 0 387.396 0.891 20 30 GCEDRM CCOC(=O)CON=C(C(=O)N[C@H](C)[C@@H]1C[C@H](C(=O)[O-])C1(C)C)c1cc[nH]n1 ZINC001603796781 974265476 /nfs/dbraw/zinc/26/54/76/974265476.db2.gz RCUDESQAJVBZBG-GRYCIOLGSA-N -1 0 394.428 0.945 20 30 GCEDRM N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C(=O)NCCCC(=O)[O-])CC1 ZINC000592440390 974975125 /nfs/dbraw/zinc/97/51/25/974975125.db2.gz LAGMSUVNPUGJIS-UHFFFAOYSA-N -1 0 375.385 0.053 20 30 GCEDRM C=C[C@@H](C(=O)[O-])N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000593734536 974984234 /nfs/dbraw/zinc/98/42/34/974984234.db2.gz MLDQIYTVAHDTRV-LBPRGKRZSA-N -1 0 385.398 0.549 20 30 GCEDRM C[C@H]1CN(C(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC[C@H]1C(=O)[O-] ZINC000600800522 975006638 /nfs/dbraw/zinc/00/66/38/975006638.db2.gz MJCROAALXYXSDJ-DZGCQCFKSA-N -1 0 385.424 0.171 20 30 GCEDRM C=C(C)C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)[O-] ZINC000630318979 975250327 /nfs/dbraw/zinc/25/03/27/975250327.db2.gz PLLPOXVYTCAYIA-HNNXBMFYSA-N -1 0 382.438 0.857 20 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C[C@H](CC(=O)[O-])N1CCN(C(=O)c2cc(S(=O)(=O)CC#N)ccc2F)CC1 ZINC001592416109 978017306 /nfs/dbraw/zinc/01/73/06/978017306.db2.gz YJMMVVXGZNATIM-GFCCVEGCSA-N -1 0 397.428 0.744 20 30 GCEDRM Cc1nn(C)c(N2CCN(S(=O)(=O)c3c[nH]c(C(=O)[O-])c3)CC2)c1C#N ZINC000788293442 978796926 /nfs/dbraw/zinc/79/69/26/978796926.db2.gz RGOUBBKCOHCNKM-UHFFFAOYSA-N -1 0 378.414 0.137 20 30 GCEDRM CC[C@@H](C#N)Oc1cccc(CNC(=O)C(=O)N2CCO[C@@H](C(=O)[O-])C2)c1 ZINC000817110803 978901158 /nfs/dbraw/zinc/90/11/58/978901158.db2.gz NHMDRJFJJGXPKL-DZGCQCFKSA-N -1 0 375.381 0.296 20 30 GCEDRM CC[C@@H](C#N)Oc1cccc(CNC(=O)C(=O)N2CCO[C@H](C(=O)[O-])C2)c1 ZINC000817110806 978901283 /nfs/dbraw/zinc/90/12/83/978901283.db2.gz NHMDRJFJJGXPKL-ZFWWWQNUSA-N -1 0 375.381 0.296 20 30 GCEDRM C=CCNC(=O)CN1CCN([C@@H]2CCN(c3sccc3C(=O)[O-])C2=O)CC1 ZINC000825687849 978940455 /nfs/dbraw/zinc/94/04/55/978940455.db2.gz ZRTGNBYKWWCOSQ-CQSZACIVSA-N -1 0 392.481 0.471 20 30 GCEDRM C=CCNC(=O)CN1CCN([C@H]2CCN(c3sccc3C(=O)[O-])C2=O)CC1 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ZINC000827361906 601088034 /nfs/dbraw/zinc/08/80/34/601088034.db2.gz HDLHLNZIQCIEKQ-CQSZACIVSA-N -1 0 393.465 0.480 20 30 GCEDRM Cn1c2ncc(C(=O)O[C@@H](C(=O)[O-])c3ccc(C#N)cc3)cc2c(=O)n(C)c1=O ZINC000833038171 601188763 /nfs/dbraw/zinc/18/87/63/601188763.db2.gz PLJBPKAYYJXESZ-CQSZACIVSA-N -1 0 394.343 0.487 20 30 GCEDRM C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)CC1 ZINC000825687466 601210612 /nfs/dbraw/zinc/21/06/12/601210612.db2.gz LGPBTKAFBHTAKR-YVMONPNESA-N -1 0 393.465 0.393 20 30 GCEDRM C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000324415682 601222592 /nfs/dbraw/zinc/22/25/92/601222592.db2.gz XAOUDIOJSQBRIC-SNVBAGLBSA-N -1 0 375.399 0.335 20 30 GCEDRM C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(/C=C\C(=O)[O-])cc1 ZINC000327137146 601222805 /nfs/dbraw/zinc/22/28/05/601222805.db2.gz RNBOMWLNGUPFOH-BMWLXYDHSA-N -1 0 383.447 0.595 20 30 GCEDRM N#CCN(CC(=O)[O-])CC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 ZINC000833066411 601226901 /nfs/dbraw/zinc/22/69/01/601226901.db2.gz YCMRXBQVCHNOGR-LBPRGKRZSA-N -1 0 385.467 0.174 20 30 GCEDRM C[C@@H]1CN(c2ccc(CNC(=O)CN(CC#N)CC(=O)[O-])cc2F)C[C@@H](C)O1 ZINC000828495485 601227389 /nfs/dbraw/zinc/22/73/89/601227389.db2.gz XIAAQRQYTDCKED-ZIAGYGMSSA-N -1 0 392.431 0.966 20 30 GCEDRM COCCCNC(=O)[C@@H](C)N1CCN([C@@H](C(=O)[O-])c2cccc(C#N)c2)CC1 ZINC000831696820 601315642 /nfs/dbraw/zinc/31/56/42/601315642.db2.gz PASCKHJOKLONLA-CRAIPNDOSA-N -1 0 388.468 0.843 20 30 GCEDRM O=C([O-])CC1(NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CCOCC1 ZINC000833202759 601328498 /nfs/dbraw/zinc/32/84/98/601328498.db2.gz APUIVNKCXAHCHY-UHFFFAOYSA-N -1 0 395.437 0.255 20 30 GCEDRM CC(C)C[C@H](CNC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1)C(=O)[O-] ZINC000424436681 601338472 /nfs/dbraw/zinc/33/84/72/601338472.db2.gz MHDFBQLRQODXBZ-OAHLLOKOSA-N -1 0 398.423 1.000 20 30 GCEDRM C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C(=O)[O-])ccc2C)CC1 ZINC000825687486 601342745 /nfs/dbraw/zinc/34/27/45/601342745.db2.gz MCIVHLMGAYJJIX-UHFFFAOYSA-N -1 0 388.424 0.078 20 30 GCEDRM N#Cc1cccc([C@@H](OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)C(=O)[O-])c1 ZINC000833076314 601345257 /nfs/dbraw/zinc/34/52/57/601345257.db2.gz TZLBHQFKXFFCKA-OAHLLOKOSA-N -1 0 387.373 0.725 20 30 GCEDRM COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCOC[C@@H]1C(=O)[O-] ZINC000831705232 601560572 /nfs/dbraw/zinc/56/05/72/601560572.db2.gz DXSCRURILIKDBB-OAHLLOKOSA-N -1 0 378.429 0.737 20 30 GCEDRM C[C@@H]1CN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H]1C(=O)[O-] ZINC000828335079 601694787 /nfs/dbraw/zinc/69/47/87/601694787.db2.gz SUCSPURXLZKUOK-UGFHNGPFSA-N -1 0 384.392 0.942 20 30 GCEDRM N#CCn1c(C(=O)NC2(C(=O)[O-])CCS(=O)(=O)CC2)cc2ccccc21 ZINC000833069341 601718913 /nfs/dbraw/zinc/71/89/13/601718913.db2.gz SWNFKKWVDLXVNK-UHFFFAOYSA-N -1 0 375.406 0.927 20 30 GCEDRM C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000828500694 601811785 /nfs/dbraw/zinc/81/17/85/601811785.db2.gz WPNXBBKFBYVXSQ-SNVBAGLBSA-N -1 0 377.382 0.539 20 30 GCEDRM C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)c1ccccc1C(=O)[O-] ZINC000828500917 601811870 /nfs/dbraw/zinc/81/18/70/601811870.db2.gz ZCZKDWLKVSPWLO-GFCCVEGCSA-N -1 0 387.421 0.946 20 30 GCEDRM N#CC(C(=O)NC1CC1)=c1sc(=Cc2c[nH]c(C(=O)[O-])c2)c(=O)n1C1CC1 ZINC000833064836 601829790 /nfs/dbraw/zinc/82/97/90/601829790.db2.gz WTXKVDFGXMZURR-UHFFFAOYSA-N -1 0 384.417 0.053 20 30 GCEDRM C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(C(=O)[O-])c(F)c2)CC1 ZINC000825620286 601854088 /nfs/dbraw/zinc/85/40/88/601854088.db2.gz ZKRDMLNEDZZZLF-UHFFFAOYSA-N -1 0 375.356 0.450 20 30 GCEDRM O=C([O-])CN(C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C1CCCC1 ZINC000833244836 601872419 /nfs/dbraw/zinc/87/24/19/601872419.db2.gz RGTPYIAVMLXMOZ-UHFFFAOYSA-N -1 0 379.438 0.971 20 30 GCEDRM C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCC(C(=O)[O-])CC2)C1=O ZINC000828116117 602039304 /nfs/dbraw/zinc/03/93/04/602039304.db2.gz ZHBQIMYXGZPPAS-IBGZPJMESA-N -1 0 384.392 0.648 20 30 GCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)Nc1cnn(CC(=O)[O-])c1 ZINC000827761342 602190639 /nfs/dbraw/zinc/19/06/39/602190639.db2.gz XEEIUHFBWAVZAJ-JTQLQIEISA-N -1 0 377.382 0.145 20 30 GCEDRM C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CCN(C(=O)[O-])CC2)cc1 ZINC000736106072 603390639 /nfs/dbraw/zinc/39/06/39/603390639.db2.gz RRDGZLCBNDJMCU-UHFFFAOYSA-N -1 0 375.385 0.755 20 30 GCEDRM COCCN(CCC(=O)[O-])C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000831725449 604275967 /nfs/dbraw/zinc/27/59/67/604275967.db2.gz XPGKAKMDWRJBES-GFCCVEGCSA-N -1 0 383.426 0.175 20 30 GCEDRM COc1cc2c(cc1OC)CN(C(=O)CCC(=O)N(CC#N)CC(=O)[O-])CC2 ZINC000832102445 604284260 /nfs/dbraw/zinc/28/42/60/604284260.db2.gz CPZWSASYUVGSSV-UHFFFAOYSA-N -1 0 389.408 0.805 20 30 GCEDRM C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCSC[C@H]1CC(=O)[O-] ZINC000827760408 604284308 /nfs/dbraw/zinc/28/43/08/604284308.db2.gz JRWOWCAUQUANLG-DGCLKSJQSA-N -1 0 397.478 0.644 20 30 GCEDRM C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCSC[C@H]1CC(=O)[O-] ZINC000827753331 604285826 /nfs/dbraw/zinc/28/58/26/604285826.db2.gz BMHAOCMIUWMLTR-DGCLKSJQSA-N -1 0 397.478 0.644 20 30 GCEDRM C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCSC[C@H]1CC(=O)[O-] ZINC000827753333 604285857 /nfs/dbraw/zinc/28/58/57/604285857.db2.gz BMHAOCMIUWMLTR-WCQYABFASA-N -1 0 397.478 0.644 20 30 GCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H](C(=O)[O-])c1ccccn1 ZINC000827759893 604294583 /nfs/dbraw/zinc/29/45/83/604294583.db2.gz BVDPQYBNJDOFQA-NHYWBVRUSA-N -1 0 388.405 0.562 20 30 GCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H](C(=O)[O-])c1ccccn1 ZINC000827759894 604294609 /nfs/dbraw/zinc/29/46/09/604294609.db2.gz BVDPQYBNJDOFQA-XHDPSFHLSA-N -1 0 388.405 0.562 20 30 GCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)Nc1cc(C(=O)[O-])n(C)c1 ZINC000827760655 604303289 /nfs/dbraw/zinc/30/32/89/604303289.db2.gz MYNCWHRNWBMOMW-JTQLQIEISA-N -1 0 376.394 0.900 20 30 GCEDRM CC(C)OC[C@H](C(=O)[O-])N(C)C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000826995757 604431985 /nfs/dbraw/zinc/43/19/85/604431985.db2.gz MYTGPSGURXPBMW-IUODEOHRSA-N -1 0 397.453 0.562 20 30 GCEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N(C)[C@H](COC(C)C)C(=O)[O-])cc1 ZINC000825626291 604437366 /nfs/dbraw/zinc/43/73/66/604437366.db2.gz ZVSJMDWCFUQGKD-OAHLLOKOSA-N -1 0 382.438 0.548 20 30 GCEDRM C#CCOCCC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)[O-])cs2)CC1 ZINC000833364324 604539581 /nfs/dbraw/zinc/53/95/81/604539581.db2.gz OTDMZACOFWLGEL-UHFFFAOYSA-N -1 0 386.451 0.319 20 30 GCEDRM C#CCn1c(=O)c(=Cc2cc(C(=O)[O-])c(C)o2)sc1=C(C#N)C(=O)NCCC ZINC000833367883 604664143 /nfs/dbraw/zinc/66/41/43/604664143.db2.gz AFLKBUJKPNMOMW-UHFFFAOYSA-N -1 0 399.428 0.172 20 30 GCEDRM C=CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)c2cn(CC(=O)[O-])nn2)c1 ZINC000825692188 604684681 /nfs/dbraw/zinc/68/46/81/604684681.db2.gz MMZIQVBYOGGKJY-NSHDSACASA-N -1 0 394.409 0.745 20 30 GCEDRM C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CCN(C(=O)[O-])CC1 ZINC000825502376 604717162 /nfs/dbraw/zinc/71/71/62/604717162.db2.gz IUAXHKFVLYXITK-LLVKDONJSA-N -1 0 380.426 0.484 20 30 GCEDRM CCOC[C@H](C(=O)[O-])N(C)C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000829939506 604723268 /nfs/dbraw/zinc/72/32/68/604723268.db2.gz LQSYQNVNPGNVSQ-BXUZGUMPSA-N -1 0 383.426 0.173 20 30 GCEDRM O=C([O-])CCc1csc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)n1 ZINC000833237840 604739251 /nfs/dbraw/zinc/73/92/51/604739251.db2.gz MYZFPIVOZUMVHH-UHFFFAOYSA-N -1 0 394.434 0.838 20 30 GCEDRM C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1(C(=O)[O-])CCSCC1 ZINC000833523061 604842232 /nfs/dbraw/zinc/84/22/32/604842232.db2.gz JBWOBOBRBDJFPG-LLVKDONJSA-N -1 0 397.478 0.692 20 30 GCEDRM CC(C)Oc1ccc(NC(=O)C(=O)N2CCC([C@@H](O)C(=O)[O-])CC2)cc1C#N ZINC000833507053 604909820 /nfs/dbraw/zinc/90/98/20/604909820.db2.gz YDJIRKHFIRBYIP-MRXNPFEDSA-N -1 0 389.408 0.968 20 30 GCEDRM C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H](CC(F)F)C(=O)[O-] ZINC000833523440 604993005 /nfs/dbraw/zinc/99/30/05/604993005.db2.gz PCFXGDCIPSAAII-KCJUWKMLSA-N -1 0 375.353 0.450 20 30 GCEDRM C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC000833375224 605019618 /nfs/dbraw/zinc/01/96/18/605019618.db2.gz KDBRDIKOPPUNER-NSHDSACASA-N -1 0 377.415 0.888 20 30 GCEDRM C#CCCN1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2C(=O)OC)CC1 ZINC000833365555 605021083 /nfs/dbraw/zinc/02/10/83/605021083.db2.gz UFFTUYBSRRQJNV-UHFFFAOYSA-N -1 0 380.422 0.501 20 30 GCEDRM C#CCN(C(=O)Nc1ccc(C(=O)[O-])c(C(=O)OC)c1)[C@H]1CCS(=O)(=O)C1 ZINC000833365531 605024749 /nfs/dbraw/zinc/02/47/49/605024749.db2.gz SQACIJCBQRYMHJ-LBPRGKRZSA-N -1 0 394.405 0.826 20 30 GCEDRM C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])c2cccc(O)c2)cc1 ZINC000833364473 605092804 /nfs/dbraw/zinc/09/28/04/605092804.db2.gz RXGMGZVWKVKREU-INIZCTEOSA-N -1 0 388.401 0.859 20 30 GCEDRM C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2(C(=O)[O-])CC2)cc1 ZINC000833364796 605134126 /nfs/dbraw/zinc/13/41/26/605134126.db2.gz FOHSCBUJDUSQMB-CQSZACIVSA-N -1 0 397.474 0.614 20 30 GCEDRM C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@H](C(=O)[O-])c3ccccc32)c1=O ZINC000833379553 605155998 /nfs/dbraw/zinc/15/59/98/605155998.db2.gz 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C=CCS(=O)(=O)CCNS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)OC)c1 ZINC000833378544 605268759 /nfs/dbraw/zinc/26/87/59/605268759.db2.gz ORCBICQBBWPWQV-UHFFFAOYSA-N -1 0 391.423 0.051 20 30 GCEDRM C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(NC(=O)[O-])c(F)c2)CC1 ZINC000833365875 605288709 /nfs/dbraw/zinc/28/87/09/605288709.db2.gz VOZCEYVYSILGGT-UHFFFAOYSA-N -1 0 390.371 0.842 20 30 GCEDRM C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(CN(C)C(=O)[O-])cc1 ZINC000833377814 605290992 /nfs/dbraw/zinc/29/09/92/605290992.db2.gz BUNZAUGLVGJCEW-UHFFFAOYSA-N -1 0 383.426 0.452 20 30 GCEDRM CC(=NNC(=S)NCCN1CCOCC1)c1ccccc1OCC(=O)[O-] ZINC000833386429 605323623 /nfs/dbraw/zinc/32/36/23/605323623.db2.gz CHALLCFZFGLGOV-UHFFFAOYSA-N -1 0 380.470 0.670 20 30 GCEDRM C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](OC)C[C@@H]2C(=O)[O-])c1 ZINC000578908690 605408862 /nfs/dbraw/zinc/40/88/62/605408862.db2.gz GHMUFURCSBZHCL-UKRRQHHQSA-N -1 0 382.438 0.855 20 30 GCEDRM C=CCNC(=O)c1cccc(S(=O)(=O)N2CC(n3cc(C(=O)[O-])nn3)C2)c1 ZINC000833377025 605558375 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/nfs/dbraw/zinc/39/17/76/1196391776.db2.gz NVMCALLXMXLYSJ-RQJABVFESA-N -1 0 393.444 0.166 20 30 GCEDRM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccnc(C(=O)N(C)C)c2)c1 ZINC000524110294 1196576281 /nfs/dbraw/zinc/57/62/81/1196576281.db2.gz UESUPXXTSIUVQI-UHFFFAOYSA-N -1 0 388.449 0.922 20 30 GCEDRM N#C[C@H]1CCC[C@H]1NC(=O)NC1CCN(S(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC000446643191 1196655119 /nfs/dbraw/zinc/65/51/19/1196655119.db2.gz SVXOLSZGMOWECG-ZYHUDNBSSA-N -1 0 397.423 0.839 20 30 GCEDRM N#C[C@@H]1CCC[C@H]1NC(=O)NC1CCN(S(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC000446643185 1196655153 /nfs/dbraw/zinc/65/51/53/1196655153.db2.gz SVXOLSZGMOWECG-CMPLNLGQSA-N -1 0 397.423 0.839 20 30 GCEDRM C[C@@H](NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)c1nc(C(C)(C)C)no1 ZINC000527880849 1196823646 /nfs/dbraw/zinc/82/36/46/1196823646.db2.gz BVQLELMJOKSTLT-SECBINFHSA-N -1 0 387.400 0.829 20 30 GCEDRM Cc1cc(C(=O)[N-]S(=O)(=O)c2cncc(C#N)c2)n(C2CCOCC2)n1 ZINC000529020379 1196900376 /nfs/dbraw/zinc/90/03/76/1196900376.db2.gz JPPUMKJRSFUODL-UHFFFAOYSA-N -1 0 375.410 0.928 20 30 GCEDRM C=CCOC[C@H](NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)C(=O)[O-] ZINC000262912236 1197183825 /nfs/dbraw/zinc/18/38/25/1197183825.db2.gz FLIBZLTVXNPJON-HNNXBMFYSA-N -1 0 382.438 0.761 20 30 GCEDRM C=CCC[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(=O)[O-] ZINC000262958270 1197213765 /nfs/dbraw/zinc/21/37/65/1197213765.db2.gz RJJYZLYVHDWLEN-SMDDNHRTSA-N -1 0 395.437 0.223 20 30 GCEDRM C=CCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)[O-] ZINC000262972435 1197215363 /nfs/dbraw/zinc/21/53/63/1197215363.db2.gz STFHWWZIGXWCSN-HNNXBMFYSA-N -1 0 382.438 0.857 20 30 GCEDRM C[C@H](C#N)CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)[N-]c1ncn(C)n1 ZINC000349466151 1197260002 /nfs/dbraw/zinc/26/00/02/1197260002.db2.gz FRRYZKCJICRQCO-LLVKDONJSA-N -1 0 398.470 0.396 20 30 GCEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1CCN(C(=O)c2cnc([O-])n(C)c2=O)[C@@H]1C ZINC000988304474 1197304276 /nfs/dbraw/zinc/30/42/76/1197304276.db2.gz LMLWYTSQBQNVNM-UXOAXIEHSA-N -1 0 390.440 0.186 20 30 GCEDRM C=CCC(CC=C)C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)Cn1c(=O)[n-][nH]c1=O)C2 ZINC001719919726 1197367435 /nfs/dbraw/zinc/36/74/35/1197367435.db2.gz PTVMBJROMRYCHJ-MCIONIFRSA-N -1 0 375.429 0.706 20 30 GCEDRM C=CCOC[C@H](NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)C(=O)[O-] ZINC000263064360 1197540894 /nfs/dbraw/zinc/54/08/94/1197540894.db2.gz QVJZFIVNKKRDPE-ZDUSSCGKSA-N -1 0 375.341 0.870 20 30 GCEDRM C=CCOC[C@@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C(=O)[O-] ZINC000263158892 1197542072 /nfs/dbraw/zinc/54/20/72/1197542072.db2.gz XYZJOMXWVOZQMI-LLVKDONJSA-N -1 0 379.325 0.092 20 30 GCEDRM C=CCn1c(=O)c2ccc(C(=O)N3CCO[C@@H](C(=O)NC)C3)cc2[n-]c1=S ZINC000273105382 1197563246 /nfs/dbraw/zinc/56/32/46/1197563246.db2.gz MYZGECBOENUOGN-CQSZACIVSA-N -1 0 388.449 0.458 20 30 GCEDRM N#Cc1cc(F)c(S(=O)(=O)[N-]c2cccc(C(=O)NCC(N)=O)c2)c(F)c1 ZINC000466337999 1199634391 /nfs/dbraw/zinc/63/43/91/1199634391.db2.gz RYRHMRWPYXMSGV-UHFFFAOYSA-N -1 0 394.359 0.852 20 30 GCEDRM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cnc(C(=O)OC)cn2)c1 ZINC000469143952 1200608896 /nfs/dbraw/zinc/60/88/96/1200608896.db2.gz SOVZTWXIJHCKGF-UHFFFAOYSA-N -1 0 376.394 0.980 20 30 GCEDRM N#Cc1ccc(-n2ccc(NC(=O)c3cc(=O)n4[nH]cnc4n3)n2)c(Cl)c1 ZINC000546156480 1200688277 /nfs/dbraw/zinc/68/82/77/1200688277.db2.gz LDPPFDBIQAVLSU-UHFFFAOYSA-N -1 0 380.755 1.381 20 30 GCEDRM CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N=c1ncn(C2CCCCC2)[n-]1 ZINC000525848497 1201098038 /nfs/dbraw/zinc/09/80/38/1201098038.db2.gz AETWILXQQGIJHM-UHFFFAOYSA-N -1 0 399.459 0.412 20 30 GCEDRM C#CCN1CCC[C@@H](NC(=O)c2cc([N-]S(C)(=O)=O)c(OC)c(OC)c2)C1 ZINC000923574938 1201155431 /nfs/dbraw/zinc/15/54/31/1201155431.db2.gz WYWLRWMZOMKJGX-CQSZACIVSA-N -1 0 395.481 0.903 20 30 GCEDRM N#CC(=C([O-])c1cn(CC2CC2)nn1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000453575264 1201160004 /nfs/dbraw/zinc/16/00/04/1201160004.db2.gz DDKHJHYPAALATH-ZDUSSCGKSA-N -1 0 375.396 1.111 20 30 GCEDRM COC(=O)c1ccc(S(=O)(=O)[N-]c2nc(C)nn2-c2ccc(C#N)cc2)cn1 ZINC000611278271 1201228018 /nfs/dbraw/zinc/22/80/18/1201228018.db2.gz FJLAYNPLDYXDSK-UHFFFAOYSA-N -1 0 398.404 0.852 20 30 GCEDRM C=CCNC(=O)[C@H](C)OC(=O)c1cc(NC(C)=O)ccc1[N-]S(C)(=O)=O ZINC000728108307 1201398450 /nfs/dbraw/zinc/39/84/50/1201398450.db2.gz YZERPWUKLMMABX-JTQLQIEISA-N -1 0 383.426 0.864 20 30 GCEDRM N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)Cn2[n-]cc3c(=O)ncnc2-3)CC1 ZINC000730518708 1201450932 /nfs/dbraw/zinc/45/09/32/1201450932.db2.gz OUDYBCKVCSFQIR-INIZCTEOSA-N -1 0 395.398 0.619 20 30 GCEDRM O=C(NCC[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-])C1N=CC=CC1=O ZINC000731851021 1201505270 /nfs/dbraw/zinc/50/52/70/1201505270.db2.gz CQWWXZKRBBZHBC-OWBHPGMISA-N -1 0 384.345 0.539 20 30 GCEDRM CCS(=O)(=O)[N-]c1ccccc1C(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000732153867 1201525635 /nfs/dbraw/zinc/52/56/35/1201525635.db2.gz LJOOZIUEGUHBEK-BMRADRMJSA-N -1 0 392.437 0.704 20 30 GCEDRM N#CCn1c(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)cc2ccccc21 ZINC000732910369 1201568474 /nfs/dbraw/zinc/56/84/74/1201568474.db2.gz NZUVLQLWKRZLHH-AWEZNQCLSA-N -1 0 384.417 0.744 20 30 GCEDRM N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cc2cc([N+](=O)[O-])ccc2o1 ZINC000732910597 1201568591 /nfs/dbraw/zinc/56/85/91/1201568591.db2.gz RZKQUPDOMMYVHG-LBPRGKRZSA-N -1 0 391.361 0.920 20 30 GCEDRM CCOc1ccc(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)cc1OC ZINC000732910295 1201568737 /nfs/dbraw/zinc/56/87/37/1201568737.db2.gz NCIHIHXVAXYARE-ZDUSSCGKSA-N -1 0 380.422 0.673 20 30 GCEDRM N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cnn(Cc2ccccc2)c1 ZINC000732910377 1201569395 /nfs/dbraw/zinc/56/93/95/1201569395.db2.gz OHHWWAFQFKDDCX-INIZCTEOSA-N -1 0 386.433 0.511 20 30 GCEDRM N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccn(-c2ccccc2F)n1 ZINC000732911293 1201569475 /nfs/dbraw/zinc/56/94/75/1201569475.db2.gz ZCGYHKXJQHLQIF-LBPRGKRZSA-N -1 0 390.396 0.591 20 30 GCEDRM N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1c[nH]c2cc([N+](=O)[O-])ccc21 ZINC000732910383 1201569593 /nfs/dbraw/zinc/56/95/93/1201569593.db2.gz OHYNSZFLDSNIAI-LBPRGKRZSA-N -1 0 390.377 0.656 20 30 GCEDRM C=CCn1c(=O)c2ccc(C(=O)NCCN3C(=O)CNC3=O)cc2[n-]c1=S ZINC000733269783 1201581957 /nfs/dbraw/zinc/58/19/57/1201581957.db2.gz ADCCQLNIHHCWTE-UHFFFAOYSA-N -1 0 387.421 0.153 20 30 GCEDRM CC(C)(C)OC(=O)N1CCO[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000766231052 1201732641 /nfs/dbraw/zinc/73/26/41/1201732641.db2.gz AQOABCWBTLRCLH-CQSZACIVSA-N -1 0 395.437 0.999 20 30 GCEDRM CC(C)(C)OC(=O)N1CCO[C@H](C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000766236682 1201737861 /nfs/dbraw/zinc/73/78/61/1201737861.db2.gz GEZGFZALIPFEIV-AWEZNQCLSA-N -1 0 395.437 0.999 20 30 GCEDRM Cn1cc(/C=C\C(=O)c2ccc(S(=O)(=O)NCCCC(=O)[O-])cc2)nn1 ZINC000741471497 1201779774 /nfs/dbraw/zinc/77/97/74/1201779774.db2.gz NBDHLMVKVGKYMP-TWGQIWQCSA-N -1 0 378.410 0.854 20 30 GCEDRM CC(C)NC(=O)C(C#N)=C([O-])c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1 ZINC000744032703 1201833856 /nfs/dbraw/zinc/83/38/56/1201833856.db2.gz IEJOTRFRRGRPFG-CQSZACIVSA-N -1 0 379.438 0.396 20 30 GCEDRM C#CCNC(=O)[C@@H](C)OC(=O)c1cc([N-]S(C)(=O)=O)c(OC)c(OC)c1 ZINC000745537338 1201880874 /nfs/dbraw/zinc/88/08/74/1201880874.db2.gz KOBIREOHZGAGSA-SNVBAGLBSA-N -1 0 384.410 0.370 20 30 GCEDRM O=C([O-])COc1ccc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cc1 ZINC000746374176 1201914928 /nfs/dbraw/zinc/91/49/28/1201914928.db2.gz WTOMQSFUKSGLDN-UHFFFAOYSA-N -1 0 389.389 0.827 20 30 GCEDRM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)c1 ZINC000766628183 1201939795 /nfs/dbraw/zinc/93/97/95/1201939795.db2.gz DRUNVWWZSXBTJO-MRXNPFEDSA-N -1 0 398.444 0.948 20 30 GCEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)COc1c(C)nn(C)c1C ZINC000766986949 1201962871 /nfs/dbraw/zinc/96/28/71/1201962871.db2.gz ZYDYDEBKNIHCRJ-UHFFFAOYSA-N -1 0 378.410 0.801 20 30 GCEDRM COc1cc(C#N)ccc1S(=O)(=O)[N-]C(=O)[C@H](C)n1nnnc1C(C)(C)C ZINC000766976884 1201964174 /nfs/dbraw/zinc/96/41/74/1201964174.db2.gz GWZAHITVHHFPKU-JTQLQIEISA-N -1 0 392.441 0.917 20 30 GCEDRM O=C([O-])Cn1cc(C=NN2C(=S)N=NC2[C@H]2COc3ccccc3O2)nn1 ZINC000768476552 1202016851 /nfs/dbraw/zinc/01/68/51/1202016851.db2.gz PJPDQGXPLNTETN-GFCCVEGCSA-N -1 0 387.381 0.638 20 30 GCEDRM COc1ccc(OCC2N=NC(=S)N2N=Cc2cn(CC(=O)[O-])nn2)cc1 ZINC000768475949 1202019192 /nfs/dbraw/zinc/01/91/92/1202019192.db2.gz FVKREXJYOXBONW-UHFFFAOYSA-N -1 0 389.397 0.713 20 30 GCEDRM CCCN(C)S(=O)(=O)[N-]C(=O)CCc1c(C)nc2c(C#N)cnn2c1C ZINC000770624496 1202106060 /nfs/dbraw/zinc/10/60/60/1202106060.db2.gz XWAHZJKRKLEDBJ-UHFFFAOYSA-N -1 0 378.458 0.853 20 30 GCEDRM CON(C)S(=O)(=O)c1ccc(C([O-])=C(C#N)C(=O)c2nccn2C)cc1 ZINC000770729767 1202108559 /nfs/dbraw/zinc/10/85/59/1202108559.db2.gz FQFHCRRVBOOLCA-CYBMUJFWSA-N -1 0 376.394 0.807 20 30 GCEDRM CN(CC(=O)C(C#N)=C([O-])c1nccn1C)C1=NS(=O)(=O)c2ccccc21 ZINC000770863953 1202116193 /nfs/dbraw/zinc/11/61/93/1202116193.db2.gz ZBTBDAIAJXHZDH-LBPRGKRZSA-N -1 0 385.405 0.393 20 30 GCEDRM CCN(CC)S(=O)(=O)c1cc(C([O-])=C(C#N)C(=O)c2nccn2C)n(C)c1 ZINC000770865190 1202116313 /nfs/dbraw/zinc/11/63/13/1202116313.db2.gz AVLGKMSDQLEZSK-CYBMUJFWSA-N -1 0 391.453 0.994 20 30 GCEDRM 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IJWABDOTXDTTAY-SSDOTTSWSA-N -1 0 394.299 0.880 20 30 GCEDRM COc1nccc(F)c1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001185580654 1205926013 /nfs/dbraw/zinc/92/60/13/1205926013.db2.gz RUEUWSROXWWUGB-SECBINFHSA-N -1 0 383.338 0.386 20 30 GCEDRM CN(CC(=O)Nc1ccc(C#N)cc1OC(F)(F)F)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185661586 1205927537 /nfs/dbraw/zinc/92/75/37/1205927537.db2.gz KZCZNXZBUANTOM-UHFFFAOYSA-N -1 0 395.234 0.944 20 30 GCEDRM CN(CC(=O)N1CCC(C#Cc2ccccc2)CC1)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185661367 1205927552 /nfs/dbraw/zinc/92/75/52/1205927552.db2.gz JZLMZVMQNOCAFU-UHFFFAOYSA-N -1 0 378.369 0.826 20 30 GCEDRM Cn1c(=O)[n-]c(N2C[C@H]3CCC[C@]3(NC(=O)OC(C)(C)C)C2)c(C#N)c1=O ZINC001187162364 1205955586 /nfs/dbraw/zinc/95/55/86/1205955586.db2.gz PUHVGSZLIQNFRI-ZMZPIMSZSA-N -1 0 375.429 0.829 20 30 GCEDRM COC(=O)n1ncc(C#N)c1[N-]S(=O)(=O)c1ccc(N2CCOCC2)nc1 ZINC001188552007 1205985576 /nfs/dbraw/zinc/98/55/76/1205985576.db2.gz YDXVZZZHWFIVNF-UHFFFAOYSA-N -1 0 392.397 0.402 20 30 GCEDRM C=CCOc1cccnc1C(=O)[N-]S(=O)(=O)N1CCC(C(=O)OC)CC1 ZINC000775237988 1206002187 /nfs/dbraw/zinc/00/21/87/1206002187.db2.gz FFQLWWOCPHYUHW-UHFFFAOYSA-N -1 0 383.426 0.506 20 30 GCEDRM CCCc1nnsc1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001190177067 1206028983 /nfs/dbraw/zinc/02/89/83/1206028983.db2.gz VKMXRPRZXYIGAC-SECBINFHSA-N -1 0 384.420 0.647 20 30 GCEDRM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])[C@H]2CCCOC2)cc1 ZINC000262722903 939067706 /nfs/dbraw/zinc/06/77/06/939067706.db2.gz FNWQTTNQMVAOGJ-DZGCQCFKSA-N -1 0 382.438 0.761 20 30 GCEDRM C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)[O-])[C@H]2CCCOC2)c1 ZINC000262862446 939080919 /nfs/dbraw/zinc/08/09/19/939080919.db2.gz VPJMELDOZHYGSE-DZGCQCFKSA-N -1 0 382.438 0.761 20 30 GCEDRM C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@@](NC(=O)OC(C)(C)C)(C(=O)[O-])C1 ZINC000844801697 939232228 /nfs/dbraw/zinc/23/22/28/939232228.db2.gz XUFRKXRGMSNOMU-ABAIWWIYSA-N -1 0 390.462 0.376 20 30 GCEDRM CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H](C(=O)[O-])c1ccnn1C 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OCHILDVLJINPIJ-UHFFFAOYSA-N -1 0 389.423 0.774 20 30 GCEDRM C#CCOc1ccc(C(=O)N[C@H](C)[C@H](C)Nc2ccnc(-c3nnn[n-]3)n2)cc1 ZINC001573290280 946900761 /nfs/dbraw/zinc/90/07/61/946900761.db2.gz VBOSOXYMFGDQLP-QWHCGFSZSA-N -1 0 392.423 0.710 20 30 GCEDRM C#Cc1cncc(C(=O)N2CC[C@@H](Nc3ccnc(-c4nnn[n-]4)n3)[C@@H]2C)c1 ZINC001573292328 946934478 /nfs/dbraw/zinc/93/44/78/946934478.db2.gz TZHJPHDYECGEET-SMDDNHRTSA-N -1 0 375.396 0.170 20 30 GCEDRM C#CCN(CC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC001602700764 971321769 /nfs/dbraw/zinc/32/17/69/971321769.db2.gz ILPNOYDRGQNRFA-CYBMUJFWSA-N -1 0 381.429 0.439 20 30 GCEDRM C[C@@H](C#N)C(=O)NC[C@@]1(C)CN(c2ncc(-c3nn[nH]n3)cc2Cl)CCO1 ZINC001573577086 947160024 /nfs/dbraw/zinc/16/00/24/947160024.db2.gz LYHGZPLLJIEUTG-QFYYESIMSA-N -1 0 390.835 0.786 20 30 GCEDRM C=C[C@](C)(O)CC(=O)N[C@@H]1CCN(c2nc(-c3nnn[n-]3)c(Cl)s2)C1 ZINC001573309126 947192036 /nfs/dbraw/zinc/19/20/36/947192036.db2.gz CUGRQTPTWDVTNW-CLAHSXSESA-N -1 0 383.865 0.999 20 30 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C=C(C)C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-] ZINC001588542915 983609999 /nfs/dbraw/zinc/60/99/99/983609999.db2.gz UAODUEDPCIVWJY-OAHLLOKOSA-N -1 0 397.453 0.801 20 30 GCEDRM C=C(C)C[C@@H](NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)[O-] ZINC001588555234 983633851 /nfs/dbraw/zinc/63/38/51/983633851.db2.gz BRMAYEOMAUFHDT-CYBMUJFWSA-N -1 0 376.456 0.635 20 30 GCEDRM C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@H](C(=O)[O-])C1 ZINC001588591526 983673317 /nfs/dbraw/zinc/67/33/17/983673317.db2.gz KHCGALWUSRKNLU-XQQFMLRXSA-N -1 0 384.458 0.435 20 30 GCEDRM C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](OC)(C(=O)[O-])C1 ZINC001588591636 983673854 /nfs/dbraw/zinc/67/38/54/983673854.db2.gz LABXRXKYCIVAGW-WBMJQRKESA-N -1 0 384.458 0.436 20 30 GCEDRM C=C(C)Cn1c([C@@H]2CCC(=O)N[C@@H]2C)nnc1N1CC[C@@](OC)(C(=O)[O-])C1 ZINC001588592248 983676519 /nfs/dbraw/zinc/67/65/19/983676519.db2.gz UPKSEKMXJRRLFZ-VFVRVIDISA-N -1 0 377.445 0.916 20 30 GCEDRM C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(=O)[O-])C1 ZINC001588592370 983677213 /nfs/dbraw/zinc/67/72/13/983677213.db2.gz WYFKGKKFVMQPQS-CHWSQXEVSA-N -1 0 399.473 0.098 20 30 GCEDRM C=C(C)Cn1c(CN2CCC[C@H](O)C2)nnc1N1CCO[C@@H](CC(=O)[O-])C1 ZINC001588597150 983678500 /nfs/dbraw/zinc/67/85/00/983678500.db2.gz ANKVHKUKUSGBFH-GJZGRUSLSA-N -1 0 379.461 0.491 20 30 GCEDRM C=C(C)Cn1c(C[C@@H]2CCNC(=O)C2)nnc1N1CC[C@@](OC)(C(=O)[O-])C1 ZINC001588598194 983682573 /nfs/dbraw/zinc/68/25/73/983682573.db2.gz UXLNAOWSAXCKDJ-UGSOOPFHSA-N -1 0 377.445 0.603 20 30 GCEDRM C=C(CCC(=O)[O-])C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O ZINC001588629572 983738244 /nfs/dbraw/zinc/73/82/44/983738244.db2.gz MULMLRHMTYCDSK-UHFFFAOYSA-N -1 0 384.410 0.773 20 30 GCEDRM C=C[C@H](C(=O)[O-])N1CCN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC001588662656 983791035 /nfs/dbraw/zinc/79/10/35/983791035.db2.gz DZRBMOKZSMBNBG-CQSZACIVSA-N -1 0 382.461 0.916 20 30 GCEDRM C=C[C@H](C)ONC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)[O-])cs2)CC1 ZINC001588688039 983873818 /nfs/dbraw/zinc/87/38/18/983873818.db2.gz XFDOSMWDQBQIKM-JTQLQIEISA-N -1 0 389.455 0.968 20 30 GCEDRM C=CCC1(O)CCN(C(=O)C(=O)N2CC[C@@](C(=O)[O-])(C(F)(F)F)C2)CC1 ZINC001588769152 984132223 /nfs/dbraw/zinc/13/22/23/984132223.db2.gz NFFNDQWUEANSFJ-OAHLLOKOSA-N -1 0 378.347 0.782 20 30 GCEDRM C=CCCC[C@H](NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O)C(=O)[O-] ZINC001588788938 984194660 /nfs/dbraw/zinc/19/46/60/984194660.db2.gz RZPFKPOJDKBAII-ZDUSSCGKSA-N -1 0 383.445 0.991 20 30 GCEDRM C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC001588824036 984295310 /nfs/dbraw/zinc/29/53/10/984295310.db2.gz MEPHJOLBJTXWGA-NSHDSACASA-N -1 0 377.415 0.888 20 30 GCEDRM C=CCN(CCOC)C(=O)C(=O)N1C[C@H](C(=O)[O-])[C@@H](c2ccc(O)cc2)C1 ZINC001588828621 984307370 /nfs/dbraw/zinc/30/73/70/984307370.db2.gz DXMXXCHCYAYOOK-CVEARBPZSA-N -1 0 376.409 0.680 20 30 GCEDRM C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@H](C(F)(F)F)C[C@H](C(=O)[O-])C2)C1=O ZINC001588832180 984320184 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-1 0 378.410 0.300 20 30 GCEDRM C=CCNS(=O)(=O)c1cc(C(=O)N[C@@](CC)(COC)C(=O)[O-])ccc1F ZINC001588847973 984368400 /nfs/dbraw/zinc/36/84/00/984368400.db2.gz XPMWQTLXEJFKCP-INIZCTEOSA-N -1 0 388.417 0.900 20 30 GCEDRM C=CCOC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1cn(CC(=O)[O-])nn1 ZINC001588849618 984372569 /nfs/dbraw/zinc/37/25/69/984372569.db2.gz CEMLWCAAPUTWPY-HNNXBMFYSA-N -1 0 375.385 0.842 20 30 GCEDRM C=CCOC[C@@H](NC(=O)/C(=C\c1ccc(F)cc1)n1nnnc1C)C(=O)[O-] ZINC001588851012 984382445 /nfs/dbraw/zinc/38/24/45/984382445.db2.gz PIXSZWQGPXMZPA-UWZYDCLUSA-N -1 0 375.360 0.891 20 30 GCEDRM C=CCOC[C@@H](NC(=O)CCC(=O)N1CCN(c2ccccn2)CC1)C(=O)[O-] ZINC001588853957 984387659 /nfs/dbraw/zinc/38/76/59/984387659.db2.gz MLBOPZJVZVCJAU-OAHLLOKOSA-N -1 0 390.440 0.282 20 30 GCEDRM C=CCOC[C@@H](NC(=O)[C@H]1CCN(c2ccc3c(c2)OCCO3)C1=O)C(=O)[O-] ZINC001588855327 984391821 /nfs/dbraw/zinc/39/18/21/984391821.db2.gz FETZTFUHMQFPGF-ZIAGYGMSSA-N -1 0 390.392 0.583 20 30 GCEDRM C=CCOC[C@@H](NC(=O)C1=NN(c2ccc(F)cc2)C(=O)CC1=O)C(=O)[O-] ZINC001588856206 984397814 /nfs/dbraw/zinc/39/78/14/984397814.db2.gz WJEFEUWPGGSVEF-GFCCVEGCSA-N -1 0 377.328 0.260 20 30 GCEDRM C=CCOC[C@@H](NC(=O)c1c(C)[nH]nc1I)C(=O)[O-] ZINC001588856369 984399440 /nfs/dbraw/zinc/39/94/40/984399440.db2.gz HRXKEKFIDXTCJM-SSDOTTSWSA-N -1 0 379.154 0.708 20 30 GCEDRM C=CCOC[C@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)[O-] ZINC001588856695 984401486 /nfs/dbraw/zinc/40/14/86/984401486.db2.gz PABNTDYIOFPGTK-LBPRGKRZSA-N -1 0 377.365 0.997 20 30 GCEDRM C=CCOC[C@@H](NC(=O)c1ccc(Br)cc1-n1cnnn1)C(=O)[O-] ZINC001588859149 984403460 /nfs/dbraw/zinc/40/34/60/984403460.db2.gz AZXCRQRZGLZKBI-LLVKDONJSA-N -1 0 396.201 0.810 20 30 GCEDRM C=CCOC[C@@H](NC(=O)c1c(I)cnn1C)C(=O)[O-] ZINC001588859447 984406079 /nfs/dbraw/zinc/40/60/79/984406079.db2.gz LVFYNVWBPJUKQF-MRVPVSSYSA-N -1 0 379.154 0.410 20 30 GCEDRM C=CCOC[C@H](NC(=O)c1ccc(N2CCCS2(=O)=O)cc1C)C(=O)[O-] ZINC001588862227 984417873 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LYWJFUDXHWMTSZ-CQSZACIVSA-N -1 0 381.406 0.620 20 30 GCEDRM CCOC(=O)CON=C(C(=O)N1CCC2(C[C@@H]2C(=O)[O-])CC1)c1ccn[nH]1 ZINC001596629607 984612540 /nfs/dbraw/zinc/61/25/40/984612540.db2.gz RWTXXMAIZSFPRO-LLVKDONJSA-N -1 0 378.385 0.407 20 30 GCEDRM Cc1nc(=O)[nH]c(SCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)c1C(=O)[O-] ZINC001599941436 985460096 /nfs/dbraw/zinc/46/00/96/985460096.db2.gz KICFNUXXPBEZTA-LBPRGKRZSA-N -1 0 393.469 0.973 20 30 GCEDRM Cc1c(C(=O)N2[C@H](C)SC[C@@H]2C(=O)NCCC(=O)[O-])cnn1CCC#N ZINC001599975665 986086398 /nfs/dbraw/zinc/08/63/98/986086398.db2.gz UEADSMJTBVJNEO-WCQYABFASA-N -1 0 379.442 0.600 20 30 GCEDRM CC(C)(C#N)c1ccc(S(=O)(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)[O-])cc1 ZINC001589558471 987310271 /nfs/dbraw/zinc/31/02/71/987310271.db2.gz QOVMKQBVEKLONM-CYBMUJFWSA-N -1 0 386.451 0.360 20 30 GCEDRM CC(C)(C)OC(=O)N1CCN(CC(=O)N2CCC(C(=O)[O-])CC2)[C@H](C#N)C1 ZINC001590053697 989085329 /nfs/dbraw/zinc/08/53/29/989085329.db2.gz AXJFMXBVIFNDLR-CQSZACIVSA-N -1 0 380.445 0.754 20 30 GCEDRM CN(C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)[C@H](COC1CCC1)C(=O)[O-] ZINC001598033441 990255748 /nfs/dbraw/zinc/25/57/48/990255748.db2.gz RSQALCCEIJDPAY-MRXNPFEDSA-N -1 0 394.449 0.954 20 30 GCEDRM CN(C)C(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[C@H](C(=O)[O-])C1 ZINC001598133709 990577207 /nfs/dbraw/zinc/57/72/07/990577207.db2.gz ATXUMVWLZYMKIF-AWEZNQCLSA-N -1 0 398.423 0.728 20 30 GCEDRM CC(C)(NS(=O)(=O)c1cccc(Br)c1C#N)[C@@H](O)C(=O)[O-] ZINC001590879845 990795078 /nfs/dbraw/zinc/79/50/78/990795078.db2.gz RJNXHSZAHPFIBE-JTQLQIEISA-N -1 0 377.216 0.823 20 30 GCEDRM CN(CC(N)=O)C(=O)C(=O)Nc1cccc(C#Cc2cccc(C(=O)[O-])c2)c1 ZINC001598430403 991793827 /nfs/dbraw/zinc/79/38/27/991793827.db2.gz LKQJUXNSNAPDQJ-UHFFFAOYSA-N -1 0 379.372 0.667 20 30 GCEDRM CS(=O)(=O)Nc1cccc(CNC(=O)N2CCC(C#N)(C(=O)[O-])CC2)c1 ZINC001599759700 992102981 /nfs/dbraw/zinc/10/29/81/992102981.db2.gz BSFNEBNBDVFSQA-UHFFFAOYSA-N -1 0 380.426 0.958 20 30 GCEDRM CN1CCC/C1=N/S(=O)(=O)c1cccc(NS(=O)(=O)CCC(=O)[O-])c1 ZINC001598594805 993488814 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GCEDRM C#CC[C@@H](NS(=O)(=O)c1cc(/C=C/C(=O)OC)cc(OC)c1OC)C(=O)[O-] ZINC000275055611 962817896 /nfs/dbraw/zinc/81/78/96/962817896.db2.gz TXDCRPSMHLWDHK-ABZNLYFFSA-N -1 0 397.405 0.645 20 30 GCEDRM C=CCCn1cc(C(=O)N[C@H]2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)nn1 ZINC001573360062 963030626 /nfs/dbraw/zinc/03/06/26/963030626.db2.gz FPBFVBNIJBQTFW-BGMSHATGSA-N -1 0 382.442 0.395 20 30 GCEDRM C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CCN(C(=O)[O-])[C@@H](C)C1 ZINC001573368118 963074484 /nfs/dbraw/zinc/07/44/84/963074484.db2.gz IJDVTKXAESPTDX-AWEZNQCLSA-N -1 0 399.455 0.755 20 30 GCEDRM C=CCOC[C@@H](NC(=O)[C@@H]1c2c[nH]nc2CN1C(=O)OC(C)(C)C)C(=O)[O-] ZINC001573369205 963094092 /nfs/dbraw/zinc/09/40/92/963094092.db2.gz POHFZJVGAYGVSE-OLZOCXBDSA-N -1 0 380.401 0.974 20 30 GCEDRM C#CCCCn1c(N2C[C@@H](CC(=O)[O-])[C@H](O)C2)nnc1[C@@]1(OCC)CCOC1 ZINC001588448173 964094896 /nfs/dbraw/zinc/09/48/96/964094896.db2.gz XQZUKAYDJHSGIH-SPYBWZPUSA-N -1 0 392.456 0.615 20 30 GCEDRM 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GCEDRM CCN(CCC#N)C(=O)CN1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001603737166 974178538 /nfs/dbraw/zinc/17/85/38/974178538.db2.gz XSXSFEFTEDLXTJ-JQWIXIFHSA-N -1 0 378.351 0.345 20 30 GCEDRM CCOC(=O)CON=C(C(=O)N1CCCC[C@@H]1CCC(=O)[O-])c1ccn[nH]1 ZINC001603796572 974264404 /nfs/dbraw/zinc/26/44/04/974264404.db2.gz NMTDVKFWWBVZPZ-GFCCVEGCSA-N -1 0 380.401 0.939 20 30 GCEDRM C=CCNS(=O)(=O)c1ccc(C(=O)N2C[C@H](OC)C[C@]2(C)C(=O)[O-])cc1 ZINC000630314892 975248607 /nfs/dbraw/zinc/24/86/07/975248607.db2.gz WCTZDHNIXGSQIT-CXAGYDPISA-N -1 0 382.438 0.855 20 30 GCEDRM C=C(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(=O)[O-] ZINC000630326506 975253341 /nfs/dbraw/zinc/25/33/41/975253341.db2.gz QUIUVXINEWKKCR-RISCZKNCSA-N -1 0 395.437 0.223 20 30 GCEDRM CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)N1CCC(O)(C(=O)[O-])CC1 ZINC001591759282 975839827 /nfs/dbraw/zinc/83/98/27/975839827.db2.gz WIRHHBOEHULDSC-UHFFFAOYSA-N -1 0 375.381 0.722 20 30 GCEDRM COc1ccc(S(=O)(=O)NCCNC(=O)C2N=CC=CC2=O)cc1C(=O)[O-] 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PLCPSNRBEHMUMM-YPMHNXCESA-N -1 0 379.438 0.875 20 30 GCEDRM C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccn(CC(=O)[O-])n1 ZINC000827753872 978964134 /nfs/dbraw/zinc/96/41/34/978964134.db2.gz GBTCYYVPVIVYFK-JTQLQIEISA-N -1 0 377.382 0.145 20 30 GCEDRM C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000836757478 979265803 /nfs/dbraw/zinc/26/58/03/979265803.db2.gz ITQLVWIRFKEIDF-VXGBXAGGSA-N -1 0 379.438 0.827 20 30 GCEDRM O=C([O-])C[C@@H]1CCCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000846713225 979463768 /nfs/dbraw/zinc/46/37/68/979463768.db2.gz PNGPODUWFPGHBY-LBPRGKRZSA-N -1 0 379.438 0.971 20 30 GCEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N2C[C@H](OC)C[C@@]2(C)C(=O)[O-])c1 ZINC000864180893 979827986 /nfs/dbraw/zinc/82/79/86/979827986.db2.gz DCZLWFMLNLDOJI-DYVFJYSZSA-N -1 0 380.422 0.302 20 30 GCEDRM CCCC[C@H](ON=C(C)C)C(=O)N1C[C@@H](N2C(=O)CNC2=O)C[C@H]1C(=O)[O-] ZINC001595651131 982017613 /nfs/dbraw/zinc/01/76/13/982017613.db2.gz CCEKNASKRJAOFJ-AVGNSLFASA-N -1 0 382.417 0.564 20 30 GCEDRM CC[C@H](C)[C@H](NC(=O)CN1CCN(c2c(C#N)c(C)nn2C)CC1)C(=O)[O-] ZINC001594892423 982295842 /nfs/dbraw/zinc/29/58/42/982295842.db2.gz BDZBFQDWYKIKDL-LRDDRELGSA-N -1 0 376.461 0.338 20 30 GCEDRM C#C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1)[C@@H]1CCCO1 ZINC001588372753 983333714 /nfs/dbraw/zinc/33/37/14/983333714.db2.gz SDIZCGIMVDMSEZ-BUWUWWBNSA-N -1 0 384.454 0.277 20 30 GCEDRM C#C[C@H](NC(=O)c1ccc(-n2[nH]c(CC(=O)[O-])cc2=O)cc1)C1CCOCC1 ZINC001588377648 983358059 /nfs/dbraw/zinc/35/80/59/983358059.db2.gz OSFBMZUPEQEZLS-KRWDZBQOSA-N -1 0 383.404 0.951 20 30 GCEDRM C#CC[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)C(=O)[O-] ZINC001588397993 983410052 /nfs/dbraw/zinc/41/00/52/983410052.db2.gz ANJNQWNTLVJDBA-DGCLKSJQSA-N -1 0 390.392 0.658 20 30 GCEDRM C#CC[C@H](NC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1)C(=O)[O-] ZINC001588398015 983410069 /nfs/dbraw/zinc/41/00/69/983410069.db2.gz AWFLZHGOJXCKOK-KGLIPLIRSA-N -1 0 384.479 0.679 20 30 GCEDRM C#CC[C@H](NC(=O)[C@@H](CCCC)/N=C1/NS(=O)(=O)c2ccccc21)C(=O)[O-] ZINC001588398158 983411107 /nfs/dbraw/zinc/41/11/07/983411107.db2.gz DVPQMDWUMQELAT-KGLIPLIRSA-N -1 0 391.449 0.877 20 30 GCEDRM C#CC[C@H](NC(=O)c1cc(C)cc(C(=O)N[C@@H](CC#C)C(=O)OC)c1)C(=O)[O-] ZINC001588413579 983431472 /nfs/dbraw/zinc/43/14/72/983431472.db2.gz BSXZKWORAFXXAU-HOTGVXAUSA-N -1 0 384.388 0.496 20 30 GCEDRM C#CC[C@H](NC(=O)c1cc(C(=O)N[C@@H](CC#C)C(=O)OC)ccc1C)C(=O)[O-] ZINC001588413891 983432515 /nfs/dbraw/zinc/43/25/15/983432515.db2.gz KMDMHZUTEXJZMV-HOTGVXAUSA-N -1 0 384.388 0.496 20 30 GCEDRM C#CC[C@H](NC(=O)c1cn(C)nc1CN1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC001588417064 983438344 /nfs/dbraw/zinc/43/83/44/983438344.db2.gz WNJXHFAVCOCNKR-AWEZNQCLSA-N -1 0 380.360 0.423 20 30 GCEDRM C#CC[C@H](NS(=O)(=O)c1cc(/C=C\C(=O)OC)cc(OC)c1OC)C(=O)[O-] ZINC001588424252 983454836 /nfs/dbraw/zinc/45/48/36/983454836.db2.gz TXDCRPSMHLWDHK-KRZKBDHCSA-N -1 0 397.405 0.645 20 30 GCEDRM C#CCC[C@H](O)CNC(=O)C(=O)Nc1cccc(C(=O)[O-])c1Br 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C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCOCC2)C(=O)[O-])cc1 ZINC001588486276 983527187 /nfs/dbraw/zinc/52/71/87/983527187.db2.gz PIOQRKDUFSEICJ-MRXNPFEDSA-N -1 0 394.449 0.598 20 30 GCEDRM C#CCOc1ccccc1NC(=O)C(=O)N1CC[C@@H](n2cc(C(=O)[O-])nn2)C1 ZINC001588504558 983548228 /nfs/dbraw/zinc/54/82/28/983548228.db2.gz DNCJPPFFQFDNNU-GFCCVEGCSA-N -1 0 383.364 0.400 20 30 GCEDRM C#Cc1cccc(NC(=O)NC(=O)CN2CC[C@@H](C(=O)OC)C[C@@H]2C(=O)[O-])c1 ZINC001588524503 983575300 /nfs/dbraw/zinc/57/53/00/983575300.db2.gz MKSNHPZFXSBMRJ-UKRRQHHQSA-N -1 0 387.392 0.654 20 30 GCEDRM C=C(Br)Cn1c(COCC)nnc1N1C[C@@H](CC(=O)[O-])[C@H](O)C1 ZINC001588528802 983578098 /nfs/dbraw/zinc/57/80/98/983578098.db2.gz GSNMHRKXNGOSDG-GHMZBOCLSA-N -1 0 389.250 0.995 20 30 GCEDRM C=C(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1Cl)C(=O)[O-] ZINC001588536505 983594435 /nfs/dbraw/zinc/59/44/35/983594435.db2.gz BXWPSLPOYCKSRK-STQMWFEESA-N -1 0 381.816 0.849 20 30 GCEDRM C=C(C)C[C@H](NC(=O)CNS(=O)(=O)c1ccc(C(=O)OCC)cc1)C(=O)[O-] ZINC001588542884 983610035 /nfs/dbraw/zinc/61/00/35/983610035.db2.gz STWMUXVMBCPCOK-AWEZNQCLSA-N -1 0 398.437 0.677 20 30 GCEDRM CCN(C[C@@H](C)C#N)S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)OC(C)(C)C ZINC001596231712 983627140 /nfs/dbraw/zinc/62/71/40/983627140.db2.gz RZYAOYNYDJRYMB-RYUDHWBXSA-N -1 0 377.463 0.877 20 30 GCEDRM C=C(C)C[C@@H](NS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC001588555230 983633745 /nfs/dbraw/zinc/63/37/45/983633745.db2.gz BQXVXAUIEFHGOW-GFCCVEGCSA-N -1 0 377.463 0.793 20 30 GCEDRM C=C(C)C[C@@H](NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1OC)C(=O)[O-] ZINC001588555258 983633861 /nfs/dbraw/zinc/63/38/61/983633861.db2.gz CMLVYKDFWHFRFB-LLVKDONJSA-N -1 0 377.440 0.796 20 30 GCEDRM C=C(C)Cn1c(N2CCO[C@H](CC(=O)[O-])C2)nnc1[C@]1(C)C[C@H](O)CN1C ZINC001588599060 983687792 /nfs/dbraw/zinc/68/77/92/983687792.db2.gz TWGYEZWCHHWOPP-IYOUNJFTSA-N -1 0 379.461 0.446 20 30 GCEDRM C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cn1cncn1)C(=O)[O-] ZINC001588641841 983763115 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GZNYJJADMKJLIW-JSGCOSHPSA-N -1 0 375.381 0.812 20 30 GCEDRM C#C[C@H](NC(=O)Nc1ccc(C(=O)[O-])cc1OCC(=O)NC)[C@H]1CCCO1 ZINC001588373543 983338791 /nfs/dbraw/zinc/33/87/91/983338791.db2.gz GZNYJJADMKJLIW-GXTWGEPZSA-N -1 0 375.381 0.812 20 30 GCEDRM C#CC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])cc(F)c1Br ZINC001588395210 983404796 /nfs/dbraw/zinc/40/47/96/983404796.db2.gz QVQXVXQZSNDIAM-QMMMGPOBSA-N -1 0 380.191 0.949 20 30 GCEDRM C#CC[C@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])cc(F)c1Br ZINC001588395209 983404860 /nfs/dbraw/zinc/40/48/60/983404860.db2.gz QVQXVXQZSNDIAM-MRVPVSSYSA-N -1 0 380.191 0.949 20 30 GCEDRM C#CC[C@H](NC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-] ZINC001588398320 983411928 /nfs/dbraw/zinc/41/19/28/983411928.db2.gz HTMVFHBMJYLREE-CABCVRRESA-N -1 0 398.506 0.988 20 30 GCEDRM C#CC[C@H](NC(=O)[C@H](CCSC)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)[O-] ZINC001588398688 983413671 /nfs/dbraw/zinc/41/36/71/983413671.db2.gz LUTNIDXVAWOHNU-XUXIUFHCSA-N -1 0 380.466 0.876 20 30 GCEDRM C#CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1)C(=O)[O-] ZINC001588406636 983425998 /nfs/dbraw/zinc/42/59/98/983425998.db2.gz RQAXBTITLDASIH-STQMWFEESA-N -1 0 383.426 0.285 20 30 GCEDRM C#CC[C@H](NC(=O)[C@H]1CCCN(CCNC(=O)OC(C)(C)C)C1=O)C(=O)[O-] ZINC001588407283 983427614 /nfs/dbraw/zinc/42/76/14/983427614.db2.gz YIBKAJIUOCVKER-OLZOCXBDSA-N -1 0 381.429 0.342 20 30 GCEDRM C#CC[C@@H](NC(=O)c1cc(C)cc(C(=O)N[C@@H](CC#C)C(=O)[O-])c1)C(=O)OC ZINC001588413581 983431354 /nfs/dbraw/zinc/43/13/54/983431354.db2.gz BSXZKWORAFXXAU-JKSUJKDBSA-N -1 0 384.388 0.496 20 30 GCEDRM C#CC[C@H](NC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Cl)C(=O)[O-] ZINC001588413736 983432260 /nfs/dbraw/zinc/43/22/60/983432260.db2.gz HCNNUFIPADQLST-ZDUSSCGKSA-N -1 0 388.829 0.471 20 30 GCEDRM C#CC[C@@H](NC(=O)c1cc(S(N)(=O)=O)c(Br)s1)C(=O)[O-] ZINC001588414183 983433307 /nfs/dbraw/zinc/43/33/07/983433307.db2.gz OXXHJCZDFCQYST-RXMQYKEDSA-N -1 0 381.229 0.364 20 30 GCEDRM C#CC[C@H](NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1)C(=O)[O-] ZINC001588428258 983460978 /nfs/dbraw/zinc/46/09/78/983460978.db2.gz HMXVYNHASUFQHD-LBPRGKRZSA-N -1 0 386.451 0.226 20 30 GCEDRM C#CC[C@H](NS(=O)(=O)c1cnc2c(c1)c(C)nn2C1CCOCC1)C(=O)[O-] ZINC001588428643 983462923 /nfs/dbraw/zinc/46/29/23/983462923.db2.gz WMQWZIYIJXBZHG-HNNXBMFYSA-N -1 0 392.437 0.846 20 30 GCEDRM C#CCC1(O)CCN(C(=O)c2ccc(-n3[nH]c(CC(=O)[O-])cc3=O)cc2)CC1 ZINC001588431991 983466933 /nfs/dbraw/zinc/46/69/33/983466933.db2.gz UMCLATOQYYEKKB-UHFFFAOYSA-N -1 0 383.404 0.783 20 30 GCEDRM C#CCC1(O)CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)[O-])CC1 ZINC001588432066 983467229 /nfs/dbraw/zinc/46/72/29/983467229.db2.gz WMHLPACAICDELK-UHFFFAOYSA-N -1 0 381.406 0.710 20 30 GCEDRM C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cc(C(=O)[O-])ccc1-n1cc(C)cn1 ZINC001588434176 983469181 /nfs/dbraw/zinc/46/91/81/983469181.db2.gz HMILAXJCHHWKGH-CQSZACIVSA-N -1 0 384.392 0.708 20 30 GCEDRM C#CCN1CCC[C@H]1c1nnc(N2CC[C@H](n3cc(C(=O)[O-])nn3)C2)n1CC ZINC001588477434 983516400 /nfs/dbraw/zinc/51/64/00/983516400.db2.gz QFCLCWOFYCTKQG-ZFWWWQNUSA-N -1 0 384.444 0.809 20 30 GCEDRM C#CCN1CCC[C@H](NS(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)[O-])C1 ZINC001588477573 983516805 /nfs/dbraw/zinc/51/68/05/983516805.db2.gz UYVAZTCIJNRNDA-ZDUSSCGKSA-N -1 0 380.422 0.547 20 30 GCEDRM C#CCN1CCC[C@H](NS(=O)(=O)c2cc(C(=O)OC)sc2C(=O)[O-])C1 ZINC001588477601 983517015 /nfs/dbraw/zinc/51/70/15/983517015.db2.gz WCVKEPKQNYSUMY-JTQLQIEISA-N -1 0 386.451 0.609 20 30 GCEDRM C#CCNC(=O)C1CCN(S(=O)(=O)c2cc(COC)cc(C(=O)[O-])c2)CC1 ZINC001588479373 983519166 /nfs/dbraw/zinc/51/91/66/983519166.db2.gz LHKJWAJMYVJCQU-UHFFFAOYSA-N -1 0 394.449 0.681 20 30 GCEDRM C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2CC[C@@H](C(=O)[O-])O2)c1 ZINC001588522400 983571077 /nfs/dbraw/zinc/57/10/77/983571077.db2.gz WFLVXDCAZPVNPM-SJORKVTESA-N -1 0 386.404 0.492 20 30 GCEDRM C#Cc1cccc(NC(=O)NC(=O)CN2CC[C@H](C(=O)OC)C[C@H]2C(=O)[O-])c1 ZINC001588524504 983575492 /nfs/dbraw/zinc/57/54/92/983575492.db2.gz MKSNHPZFXSBMRJ-ZFWWWQNUSA-N -1 0 387.392 0.654 20 30 GCEDRM C=C(C)C[C@H](NC(=O)[C@H](C)N1CCN(C(=O)OC(C)(C)C)CC1=O)C(=O)[O-] ZINC001588537645 983601298 /nfs/dbraw/zinc/60/12/98/983601298.db2.gz UUHWHLGXSCOSOJ-STQMWFEESA-N -1 0 383.445 0.990 20 30 GCEDRM C=C(C)C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccccc2OC)C1=O)C(=O)[O-] ZINC001588542814 983610079 /nfs/dbraw/zinc/61/00/79/983610079.db2.gz RXTUCZYUSJUKPN-BFUOFWGJSA-N -1 0 389.408 0.998 20 30 GCEDRM C=C(C)Cn1c([C@@H]2NC(=O)c3ccccc32)nnc1N1CCO[C@H](C(=O)[O-])C1 ZINC001588592190 983676340 /nfs/dbraw/zinc/67/63/40/983676340.db2.gz SYBVEQSGIRHDFS-LSDHHAIUSA-N -1 0 383.408 0.977 20 30 GCEDRM C=C(CCC(=O)[O-])C(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 ZINC001588612598 983703265 /nfs/dbraw/zinc/70/32/65/983703265.db2.gz SWOOBMWXHIUPBL-HNNXBMFYSA-N -1 0 388.486 0.145 20 30 GCEDRM C=C(CCC(=O)[O-])C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001588614814 983709114 /nfs/dbraw/zinc/70/91/14/983709114.db2.gz CRCISALTGYXFBJ-UHFFFAOYSA-N -1 0 397.409 0.849 20 30 GCEDRM C=C(CCC(=O)[O-])C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC001588615214 983710572 /nfs/dbraw/zinc/71/05/72/983710572.db2.gz MSEXVSFTQZPLPI-UHFFFAOYSA-N -1 0 377.422 0.701 20 30 GCEDRM C=C(CCC(=O)[O-])C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC001588629836 983739829 /nfs/dbraw/zinc/73/98/29/983739829.db2.gz KSYFMFCKPLEUIY-UHFFFAOYSA-N -1 0 382.438 0.745 20 30 GCEDRM C=CC[C@@H](C(=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 ZINC001588729580 983991591 /nfs/dbraw/zinc/99/15/91/983991591.db2.gz LBMGMLKWQKKVIG-AWEZNQCLSA-N -1 0 395.437 0.353 20 30 GCEDRM C=CCCC[C@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)[O-] ZINC001588790055 984203322 /nfs/dbraw/zinc/20/33/22/984203322.db2.gz PFOLXTWFQAOOQC-YPMHNXCESA-N -1 0 385.442 0.078 20 30 GCEDRM C=CCCC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1)C(=O)[O-] ZINC001588798559 984237331 /nfs/dbraw/zinc/23/73/31/984237331.db2.gz KBFGDHUFSKYILZ-CYBMUJFWSA-N -1 0 376.456 0.683 20 30 GCEDRM C=CCN1C(=O)C(=O)N(CC(=O)N(C)Cc2ccc(OCC(=O)[O-])cc2)C1=O ZINC001588832106 984319171 /nfs/dbraw/zinc/31/91/71/984319171.db2.gz BIHNHIGXGBFOIW-UHFFFAOYSA-N -1 0 389.364 0.085 20 30 GCEDRM C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H](C)c2ncc(C(=O)[O-])s2)C1=O ZINC001588836666 984328661 /nfs/dbraw/zinc/32/86/61/984328661.db2.gz DQIGMCWNNJQHII-NXEZZACHSA-N -1 0 380.426 0.264 20 30 GCEDRM C=CCN1CC[C@H](N(C)S(=O)(=O)c2ccc(OC)cc2CC(=O)[O-])C1=O ZINC001588838485 984338313 /nfs/dbraw/zinc/33/83/13/984338313.db2.gz GCOOXTSLRWQPNP-AWEZNQCLSA-N -1 0 382.438 0.730 20 30 GCEDRM C=CCNC(=O)CN1CCN(C(=O)N[C@H](C)c2ncc(C(=O)[O-])s2)CC1 ZINC001588839453 984347331 /nfs/dbraw/zinc/34/73/31/984347331.db2.gz QPLDMHAZULMMIT-LLVKDONJSA-N -1 0 381.458 0.532 20 30 GCEDRM C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@H](C(=O)[O-])C1 ZINC001588844053 984354941 /nfs/dbraw/zinc/35/49/41/984354941.db2.gz AKMTVPQNOBRKOX-LBPRGKRZSA-N -1 0 399.411 0.139 20 30 GCEDRM C=CCNC(=O)CNC(=O)C(=O)Nc1cccc(C(=O)[O-])c1Br ZINC001588844123 984355987 /nfs/dbraw/zinc/35/59/87/984355987.db2.gz CSLUZULKMPKTTF-UHFFFAOYSA-N -1 0 384.186 0.504 20 30 GCEDRM C=CCNC(=O)CN1CCN(S(=O)(=O)CC2(C(=O)[O-])CCCCC2)CC1 ZINC001588844085 984356106 /nfs/dbraw/zinc/35/61/06/984356106.db2.gz BEIZHHURZHVNBF-UHFFFAOYSA-N -1 0 387.502 0.271 20 30 GCEDRM C=CCNC(=O)Cn1c(CC(C)(C)C)nnc1N1C[C@@H](CC(=O)[O-])[C@H](O)C1 ZINC001588844115 984356141 /nfs/dbraw/zinc/35/61/41/984356141.db2.gz CKXHPMHZDXMKTN-CHWSQXEVSA-N -1 0 379.461 0.441 20 30 GCEDRM C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2C)CC1 ZINC001588844620 984358626 /nfs/dbraw/zinc/35/86/26/984358626.db2.gz MVRGPBVKJODZDQ-UHFFFAOYSA-N -1 0 399.444 0.441 20 30 GCEDRM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C[C@H]2CCCO2)C(=O)[O-])cc1 ZINC001588847789 984366254 /nfs/dbraw/zinc/36/62/54/984366254.db2.gz LGTDHLTXJLVNGU-HIFRSBDPSA-N -1 0 382.438 0.903 20 30 GCEDRM C=CCNS(=O)(=O)c1ccc(CC(=O)Nc2ccn(CC(=O)[O-])n2)s1 ZINC001588847898 984367788 /nfs/dbraw/zinc/36/77/88/984367788.db2.gz RGCGMWHVKVCIJJ-UHFFFAOYSA-N -1 0 384.439 0.675 20 30 GCEDRM C=CCNS(=O)(=O)c1cc(C(=O)NCc2ocnc2C(=O)[O-])ccc1F ZINC001588847941 984367845 /nfs/dbraw/zinc/36/78/45/984367845.db2.gz VDIYXQHWIGARLO-UHFFFAOYSA-N -1 0 383.357 0.906 20 30 GCEDRM C=CCNS(=O)(=O)c1cc(C(=O)N[C@](CC)(COC)C(=O)[O-])ccc1F ZINC001588847974 984368545 /nfs/dbraw/zinc/36/85/45/984368545.db2.gz XPMWQTLXEJFKCP-MRXNPFEDSA-N -1 0 388.417 0.900 20 30 GCEDRM C=CCOC[C@H](NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC001588854432 984390363 /nfs/dbraw/zinc/39/03/63/984390363.db2.gz YYIIALJEARAVRV-LBPRGKRZSA-N -1 0 376.818 0.390 20 30 GCEDRM C=CCOC[C@H](NC(=O)C1=NOC2(CN(C(=O)OC(C)(C)C)C2)C1)C(=O)[O-] ZINC001588855516 984393395 /nfs/dbraw/zinc/39/33/95/984393395.db2.gz JMLVFCMHZWUPBZ-LBPRGKRZSA-N -1 0 383.401 0.524 20 30 GCEDRM C=CCOC[C@@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)[O-] ZINC001588856694 984401379 /nfs/dbraw/zinc/40/13/79/984401379.db2.gz PABNTDYIOFPGTK-GFCCVEGCSA-N -1 0 377.365 0.997 20 30 GCEDRM C=CCOC[C@@H](NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1)C(=O)[O-] ZINC001588866048 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GCEDRM C#C[C@H](CO)NC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC001573302374 962651720 /nfs/dbraw/zinc/65/17/20/962651720.db2.gz MMXZZJDTSKFHGP-CHWSQXEVSA-N -1 0 395.437 0.288 20 30 GCEDRM C#CC[C@H](NS(=O)(=O)c1ccc(NS(=O)(=O)CCC)cc1F)C(=O)[O-] ZINC001573302533 962655044 /nfs/dbraw/zinc/65/50/44/962655044.db2.gz CGXOFHWELGVZLK-LBPRGKRZSA-N -1 0 392.430 0.732 20 30 GCEDRM C#CCN1CCC[C@@H](NC(=O)N[C@@H]2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C1 ZINC001573310691 962688336 /nfs/dbraw/zinc/68/83/36/962688336.db2.gz BGYGOKIPGFTWTO-NWPKHEMWSA-N -1 0 397.497 0.194 20 30 GCEDRM C=C(C)C[C@@H](NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)[O-] ZINC001573319852 962747170 /nfs/dbraw/zinc/74/71/70/962747170.db2.gz BPFAXVSVDHBYER-GFCCVEGCSA-N -1 0 380.397 0.978 20 30 GCEDRM C=C(C)C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)C(=O)[O-] ZINC001573321128 962755055 /nfs/dbraw/zinc/75/50/55/962755055.db2.gz IVJJCPXQYCAEPF-AUUYWEPGSA-N -1 0 389.408 0.998 20 30 GCEDRM 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