smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1OCC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001594632436 956352787 /nfs/dbraw/zinc/35/27/87/956352787.db2.gz YQAGSEOSEUVDPA-BXUZGUMPSA-N -2 0 399.325 1.060 20 30 GDEDRL CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cnc(C(=O)[O-])cn2)C1=O ZINC001573840345 961063677 /nfs/dbraw/zinc/06/36/77/961063677.db2.gz GXQMHYXNXBMSMU-QGZVFWFLSA-N -2 0 377.401 1.491 20 30 GDEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2C(=O)[O-])s1 ZINC000619546542 975025303 /nfs/dbraw/zinc/02/53/03/975025303.db2.gz HLLNVMJRTXAGFZ-UHFFFAOYSA-N -2 0 393.446 1.955 20 30 GDEDRL O=C([O-])COc1ccc(C=Nn2c(C(F)(F)F)n[n-]c2=S)cc1[N+](=O)[O-] ZINC000731557580 978297691 /nfs/dbraw/zinc/29/76/91/978297691.db2.gz RYFJXEKYEQUANK-UHFFFAOYSA-N -2 0 391.287 1.839 20 30 GDEDRL C#CC[C@@H](NC(=O)c1cccc([N-]S(=O)(=O)c2cccs2)c1)C(=O)[O-] ZINC001588416498 983436821 /nfs/dbraw/zinc/43/68/21/983436821.db2.gz NZRYLFYUCCXKBK-CYBMUJFWSA-N -2 0 378.431 1.755 20 30 GDEDRL C=CCC1(S(=O)(=O)[N-]C(=O)c2ccc(OCC(=O)[O-])c(OCC)c2)CC1 ZINC001588770825 984136303 /nfs/dbraw/zinc/13/63/03/984136303.db2.gz IKJHURFGAXDYAJ-UHFFFAOYSA-N -2 0 383.422 1.717 20 30 GDEDRL COc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1ccccc1-n1cnc(C#N)n1 ZINC001599383443 996900339 /nfs/dbraw/zinc/90/03/39/996900339.db2.gz FHBYPKFIKAVCSJ-UHFFFAOYSA-N -2 0 399.388 1.647 20 30 GDEDRL COc1cc(S(=O)(=O)[N-]c2nc3n(c2C#N)CCS3)ccc1C(=O)[O-] ZINC001599461221 998275875 /nfs/dbraw/zinc/27/58/75/998275875.db2.gz MTLCQMQLXMTZRU-UHFFFAOYSA-N -2 0 380.407 1.368 20 30 GDEDRL N#Cc1ccc(S(=O)(=O)[N-]C(=O)CCCNC(=O)[O-])cc1C(F)(F)F ZINC000739129776 599797655 /nfs/dbraw/zinc/79/76/55/599797655.db2.gz DAFHHNZFJAIVPJ-UHFFFAOYSA-N -2 0 379.316 1.430 20 30 GDEDRL O=C([O-])CCNS(=O)(=O)c1cccc(C(=O)/C=C/c2ccc(C(=O)[O-])o2)c1 ZINC000739739249 599830969 /nfs/dbraw/zinc/83/09/69/599830969.db2.gz GRVXRFZEADHLNW-GQCTYLIASA-N -2 0 393.373 1.627 20 30 GDEDRL COC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccn(CCC#N)n1 ZINC000737718454 600392891 /nfs/dbraw/zinc/39/28/91/600392891.db2.gz RWQPOCWGRYMFHI-UHFFFAOYSA-N -2 0 384.395 1.144 20 30 GDEDRL N#Cc1ccc(Oc2ccc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])cc2)nc1 ZINC000739129823 600462613 /nfs/dbraw/zinc/46/26/13/600462613.db2.gz GLIKLOZHKZDLER-UHFFFAOYSA-N -2 0 389.389 1.670 20 30 GDEDRL N#Cc1ccccc1OCc1ccc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])o1 ZINC000739146647 600464291 /nfs/dbraw/zinc/46/42/91/600464291.db2.gz JLKXFVCRRXAPGU-UHFFFAOYSA-N -2 0 392.389 1.655 20 30 GDEDRL C=CCCCC(=O)[N-]S(=O)(=O)c1sc(C(=O)[O-])c(C)c1C(=O)OC ZINC000825671387 601206534 /nfs/dbraw/zinc/20/65/34/601206534.db2.gz OGHNBTSHNKRGCT-UHFFFAOYSA-N -2 0 375.424 1.703 20 30 GDEDRL Cc1occc1-c1nnc(SCC(=O)[O-])n1N=Cc1ccc(C(=O)[O-])[nH]1 ZINC000749810944 601336285 /nfs/dbraw/zinc/33/62/85/601336285.db2.gz YIWKIJKVIZNTCT-UHFFFAOYSA-N -2 0 375.366 1.932 20 30 GDEDRL C=CCn1c(=O)c2ccc(C(=O)N3CC[C@](F)(C(=O)[O-])C3)cc2[n-]c1=S ZINC000825711069 601713627 /nfs/dbraw/zinc/71/36/27/601713627.db2.gz NMFHIRCXKOYNAY-QGZVFWFLSA-N -2 0 377.397 1.510 20 30 GDEDRL C[C@@H](CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)C1CCN(C(=O)[O-])CC1 ZINC000824679600 604383387 /nfs/dbraw/zinc/38/33/87/604383387.db2.gz LQNMCUJGGAVLQK-LBPRGKRZSA-N -2 0 379.438 1.779 20 30 GDEDRL COc1ccc(S(=O)(=O)[N-]c2cc(CC#N)ccn2)c(OC)c1C(=O)[O-] ZINC000833734518 604861977 /nfs/dbraw/zinc/86/19/77/604861977.db2.gz KFGZPVDWQVLDDQ-UHFFFAOYSA-N -2 0 377.378 1.664 20 30 GDEDRL N#CC1(CS(=O)(=O)[N-]C(=O)CC2C[C@H]3CC[C@@H](C2)N3C(=O)[O-])CCCC1 ZINC000833964708 605667930 /nfs/dbraw/zinc/66/79/30/605667930.db2.gz NQYBOZXMTAGFJJ-AGUYFDCRSA-N -2 0 383.470 1.827 20 30 GDEDRL O=c1[n-][nH]c(=O)n1N=Cc1ccc(Cl)c(I)c1[O-] ZINC000814231914 655258969 /nfs/dbraw/zinc/25/89/69/655258969.db2.gz QYZPSSUYFHNTTQ-UHFFFAOYSA-N -2 0 380.529 1.535 20 30 GDEDRL C#CCOc1ccc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])cc1 ZINC001602702211 971330336 /nfs/dbraw/zinc/33/03/36/971330336.db2.gz LOPFAASCWKWPNJ-UONOGXRCSA-N -2 0 398.337 1.435 20 30 GDEDRL N#Cc1cnn(C2CCOCC2)c1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC001260184658 960696651 /nfs/dbraw/zinc/69/66/51/960696651.db2.gz VWFMORLVAWNQIO-UHFFFAOYSA-N -2 0 376.394 1.605 20 30 GDEDRL N#Cc1cncc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2C(=O)[O-])c1 ZINC000565984417 974592881 /nfs/dbraw/zinc/59/28/81/974592881.db2.gz XJVHCYAIJALBMP-UHFFFAOYSA-N -2 0 388.405 1.289 20 30 GDEDRL C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC001588692846 983887097 /nfs/dbraw/zinc/88/70/97/983887097.db2.gz KXORSTKPMPLDHQ-ZCFIWIBFSA-N -2 0 382.188 1.438 20 30 GDEDRL C=CCn1c(=O)c2ccc(C(=O)Nc3cnn(CC(=O)[O-])c3C)cc2[n-]c1=S ZINC001588891398 984487709 /nfs/dbraw/zinc/48/77/09/984487709.db2.gz JXMLHWFVOBMCDR-UHFFFAOYSA-N -2 0 399.432 1.713 20 30 GDEDRL C[C@@H](NC(=O)c1ccc(F)cc1[N-]S(=O)(=O)c1cccc(C#N)c1)C(=O)[O-] ZINC001593168822 994017432 /nfs/dbraw/zinc/01/74/32/994017432.db2.gz TVTWFTUOPFIQNZ-SNVBAGLBSA-N -2 0 391.380 1.701 20 30 GDEDRL COC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)cc2C#N)c1 ZINC001598924159 997624025 /nfs/dbraw/zinc/62/40/25/997624025.db2.gz XHIFXKFXCPTRTJ-UHFFFAOYSA-N -2 0 378.337 1.983 20 30 GDEDRL COCCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC001599257499 998328569 /nfs/dbraw/zinc/32/85/69/998328569.db2.gz HZRMQKPEOHYFLK-UHFFFAOYSA-N -2 0 383.407 1.539 20 30 GDEDRL CCNS(=O)(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cncc(C#N)c1 ZINC000562235251 531742612 /nfs/dbraw/zinc/74/26/12/531742612.db2.gz UMUPEUJPKFCEQP-UHFFFAOYSA-N -2 0 384.414 1.191 20 30 GDEDRL COC(=O)c1cc(S(=O)(=O)[N-]c2cc(C)nn2CCC#N)c(C(=O)[O-])s1 ZINC000737680337 600053986 /nfs/dbraw/zinc/05/39/86/600053986.db2.gz HVWMBOPSBSOEPL-UHFFFAOYSA-N -2 0 398.422 1.452 20 30 GDEDRL Cc1cc(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)cc(C)c1OCC(=O)[O-] ZINC000832865315 601499105 /nfs/dbraw/zinc/49/91/05/601499105.db2.gz WFFLPZOMXIDKNV-UHFFFAOYSA-N -2 0 388.401 1.757 20 30 GDEDRL C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2csnc2C(=O)[O-])cc1 ZINC000825687749 601833415 /nfs/dbraw/zinc/83/34/15/601833415.db2.gz UUNMPNPWBPDUTK-UHFFFAOYSA-N -2 0 382.423 1.950 20 30 GDEDRL N#Cc1cccc(S(=O)(=O)[N-]C(=O)C[C@H](Cc2ccccc2)NC(=O)[O-])c1 ZINC000831152343 604213538 /nfs/dbraw/zinc/21/35/38/604213538.db2.gz CQPNEESRAAQYKC-HNNXBMFYSA-N -2 0 387.417 1.632 20 30 GDEDRL CC(C)(Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1ccc(C(=O)[O-])s1 ZINC000826636707 604408269 /nfs/dbraw/zinc/40/82/69/604408269.db2.gz FKPBHFSUDLFFKF-UHFFFAOYSA-N -2 0 394.430 1.980 20 30 GDEDRL CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(CC#N)ccn2)cc1F ZINC000578953896 651827159 /nfs/dbraw/zinc/82/71/59/651827159.db2.gz MRXQFFVRJTVLKH-UHFFFAOYSA-N -2 0 384.414 1.459 20 30 GDEDRL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-] ZINC000594671526 652344277 /nfs/dbraw/zinc/34/42/77/652344277.db2.gz UUKVZXVFULMMLC-JTQLQIEISA-N -2 0 382.419 1.535 20 30 GDEDRL CO[C@H](C[N-]C(=O)C(F)(F)C(=O)[N-]C[C@@H](OC)C(F)(F)F)C(F)(F)F ZINC000865937513 655930684 /nfs/dbraw/zinc/93/06/84/655930684.db2.gz UJWBJLXTOTZTDN-PHDIDXHHSA-N -2 0 390.227 1.009 20 30 GDEDRL N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cn1 ZINC000372532367 971557432 /nfs/dbraw/zinc/55/74/32/971557432.db2.gz PBLKBMXZZUVIPN-UHFFFAOYSA-N -2 0 387.352 1.777 20 30 GDEDRL N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)cn1 ZINC000460762793 974183057 /nfs/dbraw/zinc/18/30/57/974183057.db2.gz IXCXSEHWMYSWMC-UHFFFAOYSA-N -2 0 387.352 1.777 20 30 GDEDRL N#Cc1ccc(OCc2ccc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])o2)cc1 ZINC000739128492 978618464 /nfs/dbraw/zinc/61/84/64/978618464.db2.gz FWCJEMZCEHOXGH-UHFFFAOYSA-N -2 0 392.389 1.655 20 30 GDEDRL CC(C)[C@@H](F)C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O ZINC001590995834 991222320 /nfs/dbraw/zinc/22/23/20/991222320.db2.gz FMKSUZFFZNPVGL-CQSZACIVSA-N -2 0 375.356 1.815 20 30 GDEDRL COc1ccc(S(=O)(=O)[N-]c2cccc(CC#N)n2)c(OC)c1C(=O)[O-] ZINC001599617683 994038626 /nfs/dbraw/zinc/03/86/26/994038626.db2.gz MKZFZFJZWHSYNX-UHFFFAOYSA-N -2 0 377.378 1.664 20 30 GDEDRL COC(=O)c1cc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)ccc1C(=O)[O-] ZINC001598950290 998137291 /nfs/dbraw/zinc/13/72/91/998137291.db2.gz RSTNMBTUFVBQDX-UHFFFAOYSA-N -2 0 375.362 1.547 20 30 GDEDRL Cc1ncsc1[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1C#N)C(=O)[O-] ZINC000527051980 531312012 /nfs/dbraw/zinc/31/20/12/531312012.db2.gz UMYDXYSNWZHFSJ-NSHDSACASA-N -2 0 382.379 1.336 20 30 GDEDRL CC#CC[C@@H]([N-]S(=O)(=O)c1cc(F)c(Br)cc1F)C(=O)[O-] ZINC000543786311 531482563 /nfs/dbraw/zinc/48/25/63/531482563.db2.gz QHUDYCGXDTVEIX-SNVBAGLBSA-N -2 0 382.182 1.872 20 30 GDEDRL N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000614327640 531593500 /nfs/dbraw/zinc/59/35/00/531593500.db2.gz OZGNTRCCKZLHLB-SECBINFHSA-N -2 0 380.300 1.173 20 30 GDEDRL C=CCNC(=O)Nc1ccc([N-]S(=O)(=O)c2n[nH]c(C)c2C(=O)[O-])cc1 ZINC000736105665 600230022 /nfs/dbraw/zinc/23/00/22/600230022.db2.gz DIORXPYUXAANRL-UHFFFAOYSA-N -2 0 379.398 1.525 20 30 GDEDRL CC(=O)C1=C(C(=O)[O-])N(CC2CC2)C(=O)N[C@H]1c1cccc(OCC(=O)[O-])c1 ZINC000736125016 600625124 /nfs/dbraw/zinc/62/51/24/600625124.db2.gz GDMPJDQUTIYOSI-INIZCTEOSA-N -2 0 388.376 1.554 20 30 GDEDRL COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2F)cc1C(=O)[O-] ZINC000831434867 600689512 /nfs/dbraw/zinc/68/95/12/600689512.db2.gz HYAQBRKHKKNEPA-UHFFFAOYSA-N -2 0 378.337 1.983 20 30 GDEDRL CC(=O)C1=C(C(=O)[O-])N(CCCCCC(=O)[O-])C(=O)N[C@@H]1c1ccc(C#N)o1 ZINC000825814010 600783328 /nfs/dbraw/zinc/78/33/28/600783328.db2.gz VSXQQDIVVWUSPN-OAHLLOKOSA-N -2 0 389.364 1.790 20 30 GDEDRL N#CC(C(=O)NCc1ccccc1)=C([O-])c1cn(C2CCN(C(=O)[O-])CC2)nn1 ZINC000740304699 602212916 /nfs/dbraw/zinc/21/29/16/602212916.db2.gz XCAFNYRAXNKKTN-OAHLLOKOSA-N -2 0 396.407 1.232 20 30 GDEDRL CC(C)(Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000826636947 604410203 /nfs/dbraw/zinc/41/02/03/604410203.db2.gz WWRXMMHJAKTTMY-UHFFFAOYSA-N -2 0 388.401 1.919 20 30 GDEDRL COc1ccc(S(=O)(=O)[N-]c2cc(C#N)ccc2O)c(OC)c1C(=O)[O-] ZINC000833734448 604862008 /nfs/dbraw/zinc/86/20/08/604862008.db2.gz FMCGKXQKRUSURK-UHFFFAOYSA-N -2 0 378.362 1.780 20 30 GDEDRL N#CC1(CS(=O)(=O)[N-]C(=O)[C@H](Cc2ccccc2)NC(=O)[O-])CCCC1 ZINC000833964848 605668223 /nfs/dbraw/zinc/66/82/23/605668223.db2.gz RLMPKOOVMVDJIN-AWEZNQCLSA-N -2 0 379.438 1.395 20 30 GDEDRL Cc1c(Br)cc(S(=O)(=O)[N-]c2cnn(CC#N)c2)cc1C(=O)[O-] ZINC000748641300 654808937 /nfs/dbraw/zinc/80/89/37/654808937.db2.gz IWOYLHAOMAZBIB-UHFFFAOYSA-N -2 0 399.226 1.977 20 30 GDEDRL CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000788181147 654986156 /nfs/dbraw/zinc/98/61/56/654986156.db2.gz VGBIGQCZYRXCOF-NSHDSACASA-N -2 0 377.344 1.066 20 30 GDEDRL CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C#N)o2)cc1C(=O)[O-] ZINC000806633889 655070273 /nfs/dbraw/zinc/07/02/73/655070273.db2.gz GFNDSANQTWAZKT-UHFFFAOYSA-N -2 0 385.379 1.022 20 30 GDEDRL CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000863957296 655885525 /nfs/dbraw/zinc/88/55/25/655885525.db2.gz WQZHSYODFQGNDH-UHFFFAOYSA-N -2 0 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ZINC000833761341 605785412 /nfs/dbraw/zinc/78/54/12/605785412.db2.gz VZXMKOKRAHDEBN-UHFFFAOYSA-N -2 0 393.381 1.839 20 30 GDEDRL N#Cc1ccc(S(=O)(=O)[N-]C(=O)CCCCNC(=O)[O-])c(C(F)(F)F)c1 ZINC000833978022 605909217 /nfs/dbraw/zinc/90/92/17/605909217.db2.gz XQCBTIVZWLIQNW-UHFFFAOYSA-N -2 0 393.343 1.820 20 30 GDEDRL N#Cc1ncn(-c2ccccc2[N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)n1 ZINC000378021411 645862710 /nfs/dbraw/zinc/86/27/10/645862710.db2.gz ZWXLBPOXHOQHPD-UHFFFAOYSA-N -2 0 375.391 1.699 20 30 GDEDRL O=C([N-]CC1([N-]C(=O)C(F)(F)C(F)F)CCOCC1)C(F)(F)C(F)F ZINC000749389966 654832163 /nfs/dbraw/zinc/83/21/63/654832163.db2.gz KIFPJKDFAFTGIL-UHFFFAOYSA-N -2 0 386.239 1.569 20 30 GDEDRL N#Cc1ccsc1C(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001574494178 961725503 /nfs/dbraw/zinc/72/55/03/961725503.db2.gz XWYOSBMBKAJDCA-BDAKNGLRSA-N -2 0 375.328 1.356 20 30 GDEDRL C=CCCC[C@@H](NC(=O)C[N-]S(=O)(=O)c1c(F)cccc1F)C(=O)[O-] ZINC001573356969 963011646 /nfs/dbraw/zinc/01/16/46/963011646.db2.gz HNGKBVKQGTTYQX-GFCCVEGCSA-N -2 0 376.381 1.169 20 30 GDEDRL C=CCC[C@H](NS(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1)C(=O)[O-] ZINC001588778701 984162399 /nfs/dbraw/zinc/16/23/99/984162399.db2.gz JEXISZCJEOOFRP-NSHDSACASA-N -2 0 392.227 1.845 20 30 GDEDRL C=CCN(CC(=O)[O-])S(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1 ZINC001588823941 984294423 /nfs/dbraw/zinc/29/44/23/984294423.db2.gz FUFGXCGCFOVXFI-UHFFFAOYSA-N -2 0 378.200 1.409 20 30 GDEDRL C=CCN(CC(=O)[O-])S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1Br ZINC001588824096 984296171 /nfs/dbraw/zinc/29/61/71/984296171.db2.gz RZIFGUZAVDHWFD-UHFFFAOYSA-N -2 0 396.190 1.548 20 30 GDEDRL C=CCOc1cc(OC)ccc1C(=O)[N-]S(=O)(=O)c1scnc1C(=O)[O-] ZINC001588869447 984438744 /nfs/dbraw/zinc/43/87/44/984438744.db2.gz AAYSNQPGEGCIJK-UHFFFAOYSA-N -2 0 398.418 1.533 20 30 GDEDRL CC#CC[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl)C(=O)[O-] ZINC001588924690 984582650 /nfs/dbraw/zinc/58/26/50/984582650.db2.gz BEZYVXHFBZXCOS-SNVBAGLBSA-N -2 0 380.205 1.837 20 30 GDEDRL COC(=O)c1ccc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)cc1C(=O)[O-] ZINC001598982767 998672358 /nfs/dbraw/zinc/67/23/58/998672358.db2.gz BRNGZPBOVKHCTN-UHFFFAOYSA-N -2 0 375.362 1.547 20 30 GDEDRL O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C\c2cccc(C(=O)[O-])c2)cc1 ZINC000774119822 598201682 /nfs/dbraw/zinc/20/16/82/598201682.db2.gz NXOZUEHOMJLVGS-WTKPLQERSA-N -2 0 389.385 1.644 20 30 GDEDRL COC(=O)c1cc(S(=O)(=O)[N-]c2cccc(OCC#N)c2)c(C(=O)[O-])s1 ZINC000737682260 599816067 /nfs/dbraw/zinc/81/60/67/599816067.db2.gz YLAUNMZMYUXCIF-UHFFFAOYSA-N -2 0 396.402 1.936 20 30 GDEDRL CCc1nn(C=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)c(=O)c(C#N)c1CC ZINC000737284928 600188181 /nfs/dbraw/zinc/18/81/81/600188181.db2.gz LTAODYVFTFHFQA-UHFFFAOYSA-N -2 0 393.403 1.643 20 30 GDEDRL O=C([O-])C(C([O-])=Cn1cc([N+](=O)[O-])cc(Cl)c1=O)c1nc2ccccc2[nH]1 ZINC000739499507 600244015 /nfs/dbraw/zinc/24/40/15/600244015.db2.gz RQDOKEYUWDSAQZ-UHFFFAOYSA-N -2 0 390.739 1.813 20 30 GDEDRL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1ccc2[nH]nc(C(=O)[O-])c2c1 ZINC000833068396 602113180 /nfs/dbraw/zinc/11/31/80/602113180.db2.gz VUHAGGMJGZUUFU-UHFFFAOYSA-N -2 0 387.333 1.842 20 30 GDEDRL C[C@@H](CN(C)C(=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000824868732 604254492 /nfs/dbraw/zinc/25/44/92/604254492.db2.gz QJLLJBDSQANLSM-QMMMGPOBSA-N -2 0 393.343 1.628 20 30 GDEDRL C[C@@H](CC(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1)[C@H]1CCCN(C(=O)[O-])C1 ZINC000824679857 604394209 /nfs/dbraw/zinc/39/42/09/604394209.db2.gz ORELTZGZPVTTKQ-BBRMVZONSA-N -2 0 393.465 1.920 20 30 GDEDRL C=CCn1c(=O)c2ccc(C(=O)N(CC)C3CN(C(=O)[O-])C3)cc2[n-]c1=S ZINC000823522182 604631280 /nfs/dbraw/zinc/63/12/80/604631280.db2.gz VLGVTMGKLCZBME-UHFFFAOYSA-N -2 0 388.449 1.696 20 30 GDEDRL N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C2CC2)cc1C(F)(F)F ZINC000863952537 655884481 /nfs/dbraw/zinc/88/44/81/655884481.db2.gz AYBWASOVMHNIRG-LLVKDONJSA-N -2 0 376.312 1.493 20 30 GDEDRL C=C(C)C[C@H](NC(=O)c1cnc(I)c([O-])c1)C(=O)[O-] ZINC000910294759 659967674 /nfs/dbraw/zinc/96/76/74/659967674.db2.gz RVVIQLOHBLRUNG-QMMMGPOBSA-N -2 0 376.150 1.541 20 30 GDEDRL O=C([O-])CC[C@H]1C[C@@H](C(=O)N(O)CCCN2C(=O)c3ccccc3C2=O)CO1 ZINC001595002176 951143763 /nfs/dbraw/zinc/14/37/63/951143763.db2.gz YNNRMVIIOVEYNI-OLZOCXBDSA-N -2 0 390.392 1.160 20 30 GDEDRL N#Cc1cscc1C(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001594635230 956368638 /nfs/dbraw/zinc/36/86/38/956368638.db2.gz XUQNLVDHWFWOSA-UWVGGRQHSA-N -2 0 375.328 1.356 20 30 GDEDRL N#CCc1ccsc1C(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001574479158 961648666 /nfs/dbraw/zinc/64/86/66/961648666.db2.gz FJWFIZSJKHHKIS-ZJUUUORDSA-N -2 0 389.355 1.550 20 30 GDEDRL N#Cc1cccc(OCC(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])c1 ZINC001605617519 973934972 /nfs/dbraw/zinc/93/49/72/973934972.db2.gz JXCYBAOGGIJPJD-TZMCWYRMSA-N -2 0 399.325 1.060 20 30 GDEDRL CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)[N-]OCCCC(=O)[O-] ZINC001595639507 981960628 /nfs/dbraw/zinc/96/06/28/981960628.db2.gz ZQOMNWNMMHJAHX-ZDUSSCGKSA-N -2 0 397.453 1.197 20 30 GDEDRL CSc1[n-]c(=O)c(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)cc1C#N ZINC001599805296 988245816 /nfs/dbraw/zinc/24/58/16/988245816.db2.gz WBNVDNFXSBYKOV-UHFFFAOYSA-N -2 0 376.394 1.216 20 30 GDEDRL COc1ccc(CCNC(=O)C(C#N)=C([O-])c2ccc(C(=O)[O-])[nH]2)cc1OC ZINC001599555406 998081778 /nfs/dbraw/zinc/08/17/78/998081778.db2.gz IUXBAIUTTZBWGT-GFCCVEGCSA-N -2 0 385.376 1.411 20 30 GDEDRL CO[C@@H](C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O)C1CC1 ZINC001599029543 999040543 /nfs/dbraw/zinc/04/05/43/999040543.db2.gz MBSQINVTGGVTBJ-MRXNPFEDSA-N -2 0 385.376 1.246 20 30 GDEDRL O=C([O-])CNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(=O)[O-])c2)cc1 ZINC000774119819 598201590 /nfs/dbraw/zinc/20/15/90/598201590.db2.gz NXOZUEHOMJLVGS-RUDMXATFSA-N -2 0 389.385 1.644 20 30 GDEDRL Cc1cc([N-]S(=O)(=O)c2ccc(OCCC(=O)[O-])cc2)n(CCC#N)n1 ZINC000738463769 600054291 /nfs/dbraw/zinc/05/42/91/600054291.db2.gz KWZMIHMKOKJFPE-UHFFFAOYSA-N -2 0 378.410 1.760 20 30 GDEDRL N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2cnn(CC(=O)[O-])c2)c1 ZINC000833067636 601575286 /nfs/dbraw/zinc/57/52/86/601575286.db2.gz GEUYSCARPJDFCK-UHFFFAOYSA-N -2 0 385.199 1.403 20 30 GDEDRL CCN(CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F)C(=O)[O-] ZINC000739395574 602865978 /nfs/dbraw/zinc/86/59/78/602865978.db2.gz VSKZDJXTLBSNOK-UHFFFAOYSA-N -2 0 379.316 1.382 20 30 GDEDRL C=CCn1c(=O)c2ccc(C(=O)N3CC[C@H](N(C)C(=O)[O-])C3)cc2[n-]c1=S ZINC000823522008 603515684 /nfs/dbraw/zinc/51/56/84/603515684.db2.gz PMLYYVXISPIRBW-LBPRGKRZSA-N -2 0 388.449 1.696 20 30 GDEDRL N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)[C@H](CNC(=O)[O-])c1ccccc1 ZINC000831152689 604211896 /nfs/dbraw/zinc/21/18/96/604211896.db2.gz JFQQFKVSGCOCGO-MRXNPFEDSA-N -2 0 387.417 1.556 20 30 GDEDRL COc1cc(S(=O)(=O)[N-]c2ccn(CCC#N)n2)c(Cl)cc1C(=O)[O-] ZINC000485292791 647923159 /nfs/dbraw/zinc/92/31/59/647923159.db2.gz SYEZCCVRXIAXOW-UHFFFAOYSA-N -2 0 384.801 1.958 20 30 GDEDRL Cc1nnc(NN=Cc2cc(Br)ccc2OCC(=O)[O-])[n-]c1=O ZINC000915945657 660181869 /nfs/dbraw/zinc/18/18/69/660181869.db2.gz SQVSYFNUEDTQMP-UHFFFAOYSA-N -2 0 382.174 1.558 20 30 GDEDRL N#Cc1cc(C(=O)N2CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])ccc1F ZINC001594613688 956225297 /nfs/dbraw/zinc/22/52/97/956225297.db2.gz AKUPYNHSGPNMGD-RYUDHWBXSA-N -2 0 387.289 1.434 20 30 GDEDRL CCO[C@@H]1C[C@]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)(C(=O)[O-])C1(C)C ZINC000275810247 962844130 /nfs/dbraw/zinc/84/41/30/962844130.db2.gz XUUSTZWMAKPWTB-WBMJQRKESA-N -2 0 388.392 1.773 20 30 GDEDRL CSC[C@H](C)C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O ZINC000738188354 599982949 /nfs/dbraw/zinc/98/29/49/599982949.db2.gz HUGKNXJSQAKNSN-NSHDSACASA-N -2 0 389.433 1.820 20 30 GDEDRL COC(=O)c1c(C)c(C(=O)[O-])sc1S(=O)(=O)[N-]c1ncc(C#N)s1 ZINC000831236447 602304980 /nfs/dbraw/zinc/30/49/80/602304980.db2.gz RHTAAENTUNQUIQ-UHFFFAOYSA-N -2 0 387.420 1.670 20 30 GDEDRL N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCN(C(=O)[O-])C2)cc1C(F)(F)F ZINC000740321805 602958490 /nfs/dbraw/zinc/95/84/90/602958490.db2.gz UICGWALSHGHGBP-SECBINFHSA-N -2 0 391.327 1.382 20 30 GDEDRL Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)[C@H](CNC(=O)[O-])c1ccccc1 ZINC000830176587 603449943 /nfs/dbraw/zinc/44/99/43/603449943.db2.gz RNXOKAUMEPINNT-OAHLLOKOSA-N -2 0 387.417 1.723 20 30 GDEDRL N#Cc1ccc(S(=O)(=O)[N-]C(=O)CN(C(=O)[O-])C2CC2)cc1C(F)(F)F ZINC000833976976 605981699 /nfs/dbraw/zinc/98/16/99/605981699.db2.gz JSYCBJXVNCXZHR-UHFFFAOYSA-N -2 0 391.327 1.524 20 30 GDEDRL N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](CC(F)F)NC(=O)[O-])cc1Cl ZINC000833977239 606086934 /nfs/dbraw/zinc/08/69/34/606086934.db2.gz MBDMBDIWNJMOCA-SECBINFHSA-N -2 0 381.744 1.308 20 30 GDEDRL O=C([N-]C[C@@H]([N-]C(=O)C(F)(F)C(F)F)C(F)(F)F)C(F)(F)C(F)F ZINC000830325478 654940486 /nfs/dbraw/zinc/94/04/86/654940486.db2.gz RNLBBLVZFSUMKP-UWTATZPHSA-N -2 0 384.145 1.951 20 30 GDEDRL C#CCOc1ccc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C(=O)[O-])cc1 ZINC001602702208 971329744 /nfs/dbraw/zinc/32/97/44/971329744.db2.gz LOPFAASCWKWPNJ-KGLIPLIRSA-N -2 0 398.337 1.435 20 30 GDEDRL N#CCc1ccsc1C(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001574479156 961648974 /nfs/dbraw/zinc/64/89/74/961648974.db2.gz FJWFIZSJKHHKIS-UWVGGRQHSA-N -2 0 389.355 1.550 20 30 GDEDRL C=CCn1c(-c2cc(=O)n(C)[n-]2)nnc1N1CCc2cccc(C(=O)[O-])c2C1 ZINC001588889044 984477013 /nfs/dbraw/zinc/47/70/13/984477013.db2.gz JHGPITDADOJUIM-UHFFFAOYSA-N -2 0 380.408 1.831 20 30 GDEDRL Cc1c(C#N)cccc1C(=O)[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F ZINC001599973440 986046948 /nfs/dbraw/zinc/04/69/48/986046948.db2.gz UBPRJXHNRJISPW-UHFFFAOYSA-N -2 0 380.328 1.962 20 30 GDEDRL C[C@@H](Oc1ccccc1C#N)C(=O)[N-]S(=O)(=O)c1ccsc1C(=O)[O-] ZINC001593641463 995952394 /nfs/dbraw/zinc/95/23/94/995952394.db2.gz LYVAZARRXIKJTG-SECBINFHSA-N -2 0 380.403 1.590 20 30 GDEDRL COC(=O)c1cc([N-]S(=O)(=O)c2cnc(C)c(C#N)c2)cc(C(=O)[O-])c1 ZINC001598950049 998133009 /nfs/dbraw/zinc/13/30/09/998133009.db2.gz KRZFSIOEBSLBIL-UHFFFAOYSA-N -2 0 375.362 1.547 20 30 GDEDRL COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C#N)cc2OC)c(C(=O)[O-])s1 ZINC001598955338 998230956 /nfs/dbraw/zinc/23/09/56/998230956.db2.gz UVVCBXNPKIQNDX-UHFFFAOYSA-N -2 0 396.402 1.914 20 30 GDEDRL CO[C@H](C(=O)OCCc1c(C(=O)[O-])[n-]n(-c2ccc(C#N)cc2)c1=O)C1CC1 ZINC001599029540 999040461 /nfs/dbraw/zinc/04/04/61/999040461.db2.gz MBSQINVTGGVTBJ-INIZCTEOSA-N -2 0 385.376 1.246 20 30 GDEDRL N#Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCOC(=O)c3cscn3)c2=O)cc1 ZINC000739102510 600056863 /nfs/dbraw/zinc/05/68/63/600056863.db2.gz YMWOBYUEMRUXNQ-UHFFFAOYSA-N -2 0 384.373 1.591 20 30 GDEDRL COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc(C#N)cc2[N+](=O)[O-])c1 ZINC000524964719 600784224 /nfs/dbraw/zinc/78/42/24/600784224.db2.gz VNJIVLFHPFSLFB-UHFFFAOYSA-N -2 0 377.334 1.974 20 30 GDEDRL N#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000760361505 602118972 /nfs/dbraw/zinc/11/89/72/602118972.db2.gz 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