smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]CC#CCO)c1ccc(Br)cc1F ZINC000717553741 951553086 /nfs/dbraw/zinc/55/30/86/951553086.db2.gz NLKXONYUEXXHJV-UHFFFAOYSA-N -1 3 322.155 0.862 10 30 DCEEHM C=C(C)C[C@@H]([N-]S(=O)(=O)CCCC(=O)OC)C(=O)OC ZINC000601502026 397154682 /nfs/dbraw/zinc/15/46/82/397154682.db2.gz IWQAXQRSFWRGHB-SNVBAGLBSA-N -1 3 307.368 0.367 10 30 DCEEHM C=C(C)C[C@H]([N-]S(=O)(=O)c1cn(CC)c(C)n1)C(=O)OC ZINC000601501530 397155110 /nfs/dbraw/zinc/15/51/10/397155110.db2.gz CAWWPECKIVHYRA-NSHDSACASA-N -1 3 315.395 0.998 10 30 DCEEHM COC[C@](C)(CO)NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000613534370 397274749 /nfs/dbraw/zinc/27/47/49/397274749.db2.gz MIFPFIWFVHIIJJ-INIZCTEOSA-N -1 3 321.377 0.722 10 30 DCEEHM C=CC[C@@H](CO)NC(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000185867251 331635707 /nfs/dbraw/zinc/63/57/07/331635707.db2.gz DRPLHDKEPSHKBG-JTQLQIEISA-N -1 3 318.420 0.470 10 30 DCEEHM N#CCCCS(=O)(=O)[N-][C@@H]1CCCN(c2cccnc2)C1=O ZINC000183176100 534627894 /nfs/dbraw/zinc/62/78/94/534627894.db2.gz UGCZBXUFFAZDFM-CYBMUJFWSA-N -1 3 322.390 0.800 10 30 DCEEHM C=CC[C@H](CO)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000273350722 527206577 /nfs/dbraw/zinc/20/65/77/527206577.db2.gz BQXZEHWJKZFOEY-SNVBAGLBSA-N -1 3 314.363 0.431 10 30 DCEEHM C=CC[C@H](CO)[N-]S(=O)(=O)c1cccnc1OCC(F)F ZINC000625121529 396776211 /nfs/dbraw/zinc/77/62/11/396776211.db2.gz USXGHWHZJXJNNO-SECBINFHSA-N -1 3 322.333 0.941 10 30 DCEEHM C=CCn1cc(C[N-]S(=O)(=O)[C@H]2COC(C)(C)C2)nn1 ZINC000625256580 396819986 /nfs/dbraw/zinc/81/99/86/396819986.db2.gz DPJJZBFYAANQIB-LLVKDONJSA-N -1 3 300.384 0.451 10 30 DCEEHM C=C(C)C[C@H]([N-]S(=O)(=O)[C@H]1CCO[C@@H](C)C1)C(=O)OC ZINC000601502411 397154514 /nfs/dbraw/zinc/15/45/14/397154514.db2.gz VDZPHUIVXYYZRT-SRVKXCTJSA-N -1 3 305.396 0.981 10 30 DCEEHM N#C[C@@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)C1CC1 ZINC000108833624 415681659 /nfs/dbraw/zinc/68/16/59/415681659.db2.gz RPAOZWIITBQVNS-CYBMUJFWSA-N -1 3 312.329 0.498 10 30 DCEEHM C=CCN(CC=C)C(=O)[C@H](C)N1CCC(c2nc(=O)[n-][nH]2)CC1 ZINC000289505998 415708562 /nfs/dbraw/zinc/70/85/62/415708562.db2.gz UQDDMHZZKAZGHU-LBPRGKRZSA-N -1 3 319.409 0.867 10 30 DCEEHM C=C[C@](C)(O)CC(=O)Nc1cc2c(cc1[O-])n(C)c(=O)n2C ZINC000290862688 415825543 /nfs/dbraw/zinc/82/55/43/415825543.db2.gz AKDUMAIVWFJNGX-HNNXBMFYSA-N -1 3 305.334 0.848 10 30 DCEEHM C=CC[C@H](CO)[N-]S(=O)(=O)c1csnc1C(=O)OC ZINC000350003343 416264709 /nfs/dbraw/zinc/26/47/09/416264709.db2.gz ACYRKJYGZWRYSX-SSDOTTSWSA-N -1 3 306.365 0.145 10 30 DCEEHM C=CCNC(=O)CN1CCN(C(=O)c2cccc(C)c2[O-])CC1 ZINC000436754357 338285678 /nfs/dbraw/zinc/28/56/78/338285678.db2.gz HBJLMQARQYXGSM-UHFFFAOYSA-N -1 3 317.389 0.761 10 30 DCEEHM C=CCOc1ccccc1CNC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000270683017 526937364 /nfs/dbraw/zinc/93/73/64/526937364.db2.gz CVGQGDLHRPMHCZ-NSHDSACASA-N -1 3 303.318 0.466 10 30 DCEEHM N#Cc1ccc(CN(C(=O)C[C@@H]2NC(=O)[N-]C2=O)C2CC2)cc1 ZINC000179451144 199038012 /nfs/dbraw/zinc/03/80/12/199038012.db2.gz BCDNIPSZYIRDIP-ZDUSSCGKSA-N -1 3 312.329 0.647 10 30 DCEEHM CCn1c(=O)[n-]nc1S(=O)(=O)Cc1ccc(C#N)c(F)c1 ZINC000191044454 396414710 /nfs/dbraw/zinc/41/47/10/396414710.db2.gz AWQHYAGFJCDUBF-UHFFFAOYSA-N -1 3 310.310 0.988 10 30 DCEEHM C=CCOCC[N-]S(=O)(=O)c1csnc1C(=O)OC ZINC000611542107 396884654 /nfs/dbraw/zinc/88/46/54/396884654.db2.gz OIZKGLCEMYXSKW-UHFFFAOYSA-N -1 3 306.365 0.411 10 30 DCEEHM C=C(C)C[C@H](NC(C)=O)C(=O)Nc1cnc(C(=O)OCC)[n-]1 ZINC000597566455 397016021 /nfs/dbraw/zinc/01/60/21/397016021.db2.gz XXZFYSOLTUGXLT-JTQLQIEISA-N -1 3 308.338 0.996 10 30 DCEEHM C=C(C)C[C@H](NC(C)=O)C(=O)Nc1c[n-]c(C(=O)OCC)n1 ZINC000597566455 397016024 /nfs/dbraw/zinc/01/60/24/397016024.db2.gz XXZFYSOLTUGXLT-JTQLQIEISA-N -1 3 308.338 0.996 10 30 DCEEHM C=C(C)C[C@@H](NC(C)=O)C(=O)Nc1cnc(C(=O)OCC)[n-]1 ZINC000597566456 397016561 /nfs/dbraw/zinc/01/65/61/397016561.db2.gz XXZFYSOLTUGXLT-SNVBAGLBSA-N -1 3 308.338 0.996 10 30 DCEEHM C=C(C)C[C@@H](NC(C)=O)C(=O)Nc1c[n-]c(C(=O)OCC)n1 ZINC000597566456 397016570 /nfs/dbraw/zinc/01/65/70/397016570.db2.gz XXZFYSOLTUGXLT-SNVBAGLBSA-N -1 3 308.338 0.996 10 30 DCEEHM C=C(C)C[C@@H]([N-]S(=O)(=O)CC[C@@H]1CCCO1)C(=O)OC ZINC000601502903 397156217 /nfs/dbraw/zinc/15/62/17/397156217.db2.gz WBSSARRJDPJYJE-NWDGAFQWSA-N -1 3 305.396 0.983 10 30 DCEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@H](O)C(F)(F)F ZINC000443130065 416731989 /nfs/dbraw/zinc/73/19/89/416731989.db2.gz IHODIVDLUDTMJY-VIFPVBQESA-N -1 3 312.244 0.899 10 30 DCEEHM C=CC[C@@H](CO)[N-]S(=O)(=O)c1c(C(F)(F)F)cnn1C ZINC000632207190 416958904 /nfs/dbraw/zinc/95/89/04/416958904.db2.gz FMIPZJNSNPWOHB-ZETCQYMHSA-N -1 3 313.301 0.654 10 30 DCEEHM CC(C)(C)NN=c1nc[n-]c(N(CC#N)CC#N)c1[N+](=O)[O-] ZINC000040618000 183109394 /nfs/dbraw/zinc/10/93/94/183109394.db2.gz HEFAZZHLYIVKPZ-UHFFFAOYSA-N -1 3 304.314 0.953 10 30 DCEEHM C=CC[C@@H](CO)[N-]S(=O)(=O)c1ccsc1C(=O)OC ZINC000273416216 395920126 /nfs/dbraw/zinc/92/01/26/395920126.db2.gz JTBBORWEAFNCQB-QMMMGPOBSA-N -1 3 305.377 0.750 10 30 DCEEHM N#Cc1ccc2ncc(CN3CCC[C@]4(C3)NC(=O)[N-]C4=O)n2c1 ZINC000193469872 396452102 /nfs/dbraw/zinc/45/21/02/396452102.db2.gz GAHNSMHUVLAMLD-MRXNPFEDSA-N -1 3 324.344 0.380 10 30 DCEEHM C=CC[C@@H](CO)[N-]S(=O)(=O)c1cccnc1OCC(F)F ZINC000625121531 396777078 /nfs/dbraw/zinc/77/70/78/396777078.db2.gz USXGHWHZJXJNNO-VIFPVBQESA-N -1 3 322.333 0.941 10 30 DCEEHM C=CCNC(=O)C[N-]S(=O)(=O)Cc1ccc(C#N)cc1F ZINC000360006338 416367539 /nfs/dbraw/zinc/36/75/39/416367539.db2.gz JNBORFSNUXCPOM-UHFFFAOYSA-N -1 3 311.338 0.419 10 30 DCEEHM C=CCn1cc(C[N-]S(=O)(=O)C[C@@H]2CCC2(F)F)nn1 ZINC000632482300 417117232 /nfs/dbraw/zinc/11/72/32/417117232.db2.gz ZHVSAZYUWGNRTI-VIFPVBQESA-N -1 3 306.338 0.929 10 30 DCEEHM C=CCNC(=O)CN1CCN(C(=O)c2ccc(O)cc2[O-])CC1 ZINC000436726501 338284292 /nfs/dbraw/zinc/28/42/92/338284292.db2.gz YMAVQLGPGPVBCC-UHFFFAOYSA-N -1 3 319.361 0.158 10 30 DCEEHM C=CCN(Cc1ccccc1F)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000154778211 526361005 /nfs/dbraw/zinc/36/10/05/526361005.db2.gz SIVZOJHDJBSFSF-LBPRGKRZSA-N -1 3 305.309 0.938 10 30 DCEEHM C#CCCCS(=O)(=O)[N-][C@@H]1CCCN(c2cccnc2)C1=O ZINC000367776138 526720361 /nfs/dbraw/zinc/72/03/61/526720361.db2.gz LCXDQKQGSSYMFR-CQSZACIVSA-N -1 3 321.402 0.910 10 30 DCEEHM C#CCN(CC#N)C(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F ZINC000281146609 526873743 /nfs/dbraw/zinc/87/37/43/526873743.db2.gz BASPNEKOPBSMHO-NSHDSACASA-N -1 3 323.349 0.478 10 30 DCEEHM C=CCOC[C@@H]([N-]S(=O)(=O)c1ccc(C)o1)C(=O)OC ZINC000360602338 666484782 /nfs/dbraw/zinc/48/47/82/666484782.db2.gz ZYADQJHYDMCICJ-SNVBAGLBSA-N -1 3 303.336 0.611 10 30 DCEEHM C#CC[C@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000717824313 951715920 /nfs/dbraw/zinc/71/59/20/951715920.db2.gz WRKDHHUSLUBOEQ-MRVPVSSYSA-N -1 3 318.738 0.911 10 30 DCEEHM C=CCOCCC[N-]S(=O)(=O)c1cccnc1C(=O)OC ZINC000594851065 396528044 /nfs/dbraw/zinc/52/80/44/396528044.db2.gz WFBUPDYRBIINHA-UHFFFAOYSA-N -1 3 314.363 0.739 10 30 DCEEHM CCN1CC[C@@H]([N-]S(=O)(=O)c2ccc(F)cc2C#N)C1=O ZINC000619797813 397193557 /nfs/dbraw/zinc/19/35/57/397193557.db2.gz QWHXRXPAZQKFJX-LLVKDONJSA-N -1 3 311.338 0.596 10 30 DCEEHM Cc1ccc(N(CCC#N)C(=O)CN2CC(=O)[N-]C2=O)cc1 ZINC000134704365 415958694 /nfs/dbraw/zinc/95/86/94/415958694.db2.gz XEOFRHDTPSYSER-UHFFFAOYSA-N -1 3 300.318 0.794 10 30 DCEEHM C=CC[C@H](CO)[N-]S(=O)(=O)c1ccccc1S(C)(=O)=O ZINC000350005177 416263355 /nfs/dbraw/zinc/26/33/55/416263355.db2.gz DWHLSTWSKAIZRN-SNVBAGLBSA-N -1 3 319.404 0.305 10 30 DCEEHM CCc1nc(C[N-]S(=O)(=O)c2ccc(F)c(C#N)c2)n[nH]1 ZINC000392581619 262161217 /nfs/dbraw/zinc/16/12/17/262161217.db2.gz CLXRPIOQMVUQNU-UHFFFAOYSA-N -1 3 309.326 0.856 10 30 DCEEHM N#C[C@@H](NC(=O)CC[N-]S(=O)(=O)c1cccs1)C1CC1 ZINC000517492786 340470593 /nfs/dbraw/zinc/47/05/93/340470593.db2.gz PZKAIEUCNPDGAM-SNVBAGLBSA-N -1 3 313.404 0.835 10 30 DCEEHM C=CC[C@H](CO)NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000185903858 527204200 /nfs/dbraw/zinc/20/42/00/527204200.db2.gz 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ZINC000185873596 527099406 /nfs/dbraw/zinc/09/94/06/527099406.db2.gz XGRVUGMGPQIRLI-JTQLQIEISA-N -1 3 316.354 0.401 10 30 DCEEHM N#Cc1ccc(C(=O)NC[C@H](O)CN2CCCCC2)cc1[O-] ZINC000188803920 237379960 /nfs/dbraw/zinc/37/99/60/237379960.db2.gz NXUZCWGQVYMYDO-AWEZNQCLSA-N -1 3 303.362 0.840 10 30 DCEEHM C=CC[C@@H](CO)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000273412160 395919935 /nfs/dbraw/zinc/91/99/35/395919935.db2.gz JBKJWUOHUNYPJP-VIFPVBQESA-N -1 3 316.335 0.819 10 30 DCEEHM C=CCn1cc(C[N-]S(=O)(=O)[C@@H]2COC(C)(C)C2)nn1 ZINC000625256587 396820190 /nfs/dbraw/zinc/82/01/90/396820190.db2.gz DPJJZBFYAANQIB-NSHDSACASA-N -1 3 300.384 0.451 10 30 DCEEHM C=C(C)C[C@H]([N-]S(=O)(=O)CC[C@H]1CCCO1)C(=O)OC ZINC000601502901 397156296 /nfs/dbraw/zinc/15/62/96/397156296.db2.gz WBSSARRJDPJYJE-NEPJUHHUSA-N -1 3 305.396 0.983 10 30 DCEEHM C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000593612229 397409088 /nfs/dbraw/zinc/40/90/88/397409088.db2.gz ZGNRSXSURFDGDD-ONGXEEELSA-N -1 3 313.335 0.859 10 30 DCEEHM CC[C@@H](C#N)NC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F ZINC000102351668 415600106 /nfs/dbraw/zinc/60/01/06/415600106.db2.gz VXYAENFBFWXOKM-UWVGGRQHSA-N -1 3 313.354 0.911 10 30 DCEEHM C[C@H](C#N)C[N-]S(=O)(=O)c1ccccc1S(C)(=O)=O ZINC000175169172 416099863 /nfs/dbraw/zinc/09/98/63/416099863.db2.gz PLCRPMNOLUJCON-SECBINFHSA-N -1 3 302.377 0.528 10 30 DCEEHM C=CC[C@@H](CO)C[N-]S(=O)(=O)c1cnccc1OCC ZINC000451369043 338731604 /nfs/dbraw/zinc/73/16/04/338731604.db2.gz AEBUHLSUAQZHCJ-LLVKDONJSA-N -1 3 300.380 0.943 10 30 DCEEHM C#CCCNC(=O)C[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000733287369 666474350 /nfs/dbraw/zinc/47/43/50/666474350.db2.gz DRIYWJSTTSHYKC-UHFFFAOYSA-N -1 3 306.796 0.819 10 30 DCEEHM C#CC[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000717821693 951715497 /nfs/dbraw/zinc/71/54/97/951715497.db2.gz DVDPCAFDXGMUQL-VIFPVBQESA-N -1 3 318.738 0.911 10 30 DCEEHM N#Cc1ncccc1S(=O)(=O)[N-]CC[C@@H](O)C(F)(F)F ZINC000349980181 254306944 /nfs/dbraw/zinc/30/69/44/254306944.db2.gz 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