smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1OCC[C@H]1C(=O)NNC(=O)c1ccc(/C=C/C(=O)[O-])o1 ZINC001594643471 986820665 /nfs/dbraw/zinc/82/06/65/986820665.db2.gz GMUCOPFWACOUAT-SFQDRPESSA-N -1 2 308.290 0.563 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)NCCSCC(=O)[O-])o1 ZINC000832911240 601619608 /nfs/dbraw/zinc/61/96/08/601619608.db2.gz AYWQSQNVYJKGMD-UHFFFAOYSA-N -1 2 301.324 0.350 20 50 DCGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)NC2CCCC2)o1 ZINC000832701980 603427331 /nfs/dbraw/zinc/42/73/31/603427331.db2.gz JKFZZMUSMJAWAT-UHFFFAOYSA-N -1 2 310.310 0.934 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)N[C@@H]2CCC[C@H]2CNC(=O)[O-])o1 ZINC000830225203 603749132 /nfs/dbraw/zinc/74/91/32/603749132.db2.gz IQKAHCLIEOWAIZ-VHSXEESVSA-N -1 2 324.337 0.968 20 50 DCGDLM O=C([O-])N1CCC[C@H]1CCC(=O)NNC(=O)c1ccccn1 ZINC000833998263 605387000 /nfs/dbraw/zinc/38/70/00/605387000.db2.gz MLGIOIQZHGLZTA-JTQLQIEISA-N -1 2 306.322 0.765 20 50 DCGDLM O=C([O-])NCCCC(=O)NN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000834228426 605797019 /nfs/dbraw/zinc/79/70/19/605797019.db2.gz GSWZDTSFHZRFSH-UHFFFAOYSA-N -1 2 310.266 0.798 20 50 DCGDLM C[C@@H](CC(=O)[O-])CC(=O)NNC(=O)c1n[nH]c2c1CCCC2 ZINC001592392000 977940720 /nfs/dbraw/zinc/94/07/20/977940720.db2.gz TZKDKXCVMZVAOU-MRVPVSSYSA-N -1 2 308.338 0.550 20 50 DCGDLM CCOC(=O)c1cnc(NNC(=O)C2(NC(=O)[O-])CC2)nc1C ZINC000833861655 605442090 /nfs/dbraw/zinc/44/20/90/605442090.db2.gz TVTSESGGATZHRT-UHFFFAOYSA-N -1 2 323.309 0.205 20 50 DCGDLM CCOC(=O)c1cnc(NNC(=O)[C@@H](C)NC(=O)[O-])nc1C ZINC000833861920 605442178 /nfs/dbraw/zinc/44/21/78/605442178.db2.gz VQQSSAISHSKUKO-SSDOTTSWSA-N -1 2 311.298 0.061 20 50 DCGDLM O=C([O-])NCCC(=O)NNC(=O)c1csc(NC2CC2)n1 ZINC000834229181 605846348 /nfs/dbraw/zinc/84/63/48/605846348.db2.gz ZFCZGJXKPKXBNB-UHFFFAOYSA-N -1 2 313.339 0.136 20 50 DCGDLM Cc1cccc(C(=O)NNC(=O)NCCC(C)(C)C(=O)[O-])n1 ZINC000818625115 955413175 /nfs/dbraw/zinc/41/31/75/955413175.db2.gz XHAXGOMRTIYIOI-UHFFFAOYSA-N -1 2 308.338 0.835 20 50 DCGDLM Cc1cccc(C(=O)NNC(=O)NC[C@@H](C(=O)[O-])C2CCC2)n1 ZINC000854236376 955904603 /nfs/dbraw/zinc/90/46/03/955904603.db2.gz VTYMCUWBBLFUSZ-LLVKDONJSA-N -1 2 320.349 0.835 20 50 DCGDLM CO[C@@H](C(=O)[O-])C(=O)NNC(=O)c1nc2ccccc2s1 ZINC001593911882 955972387 /nfs/dbraw/zinc/97/23/87/955972387.db2.gz RZOQCUKYZYMXQG-MRVPVSSYSA-N -1 2 309.303 0.157 20 50 DCGDLM N#Cc1cccc(C(=O)NNC(=O)c2cccc(C(=O)[O-])n2)c1 ZINC000739132970 978618896 /nfs/dbraw/zinc/61/88/96/978618896.db2.gz XONFQAOKCNAJGO-UHFFFAOYSA-N -1 2 310.269 0.726 20 50 DCGDLM O=C([O-])NCCC(=O)NNC(=O)c1cc(-c2cccnc2)on1 ZINC000834227370 605844769 /nfs/dbraw/zinc/84/47/69/605844769.db2.gz QYTCABCVJZGBJP-UHFFFAOYSA-N -1 2 319.277 0.155 20 50 DCGDLM CCOC(=O)c1cnc(NNC(=O)[C@@H](CC)C(=O)[O-])nc1C ZINC001596739778 985038209 /nfs/dbraw/zinc/03/82/09/985038209.db2.gz KBVRNJUKUMVNQN-MRVPVSSYSA-N -1 2 310.310 0.516 20 50 DCGDLM CC(C)c1cccc(C(=O)NNC(=O)NCCNC(=O)[O-])n1 ZINC000824469926 604848777 /nfs/dbraw/zinc/84/87/77/604848777.db2.gz ILKCPWNDIQWWKN-UHFFFAOYSA-N -1 2 309.326 0.417 20 50 DCGDLM O=C([O-])NCCCC(=O)NNC(=O)c1cnc(C2CC2)s1 ZINC000834230138 605974022 /nfs/dbraw/zinc/97/40/22/605974022.db2.gz SIHGHGFBPKOQMX-UHFFFAOYSA-N -1 2 312.351 0.829 20 50 DCGDLM O=C([O-])COCC(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC001595107199 951883567 /nfs/dbraw/zinc/88/35/67/951883567.db2.gz MRQPYAMJBCQHPC-UHFFFAOYSA-N -1 2 319.273 0.204 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)C[C@H]2CN(C(=O)[O-])CCO2)o1 ZINC000830224874 604893166 /nfs/dbraw/zinc/89/31/66/604893166.db2.gz BLGSHOHKCBILQR-VIFPVBQESA-N -1 2 311.294 0.118 20 50 DCGDLM O=C([O-])CCC(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC001594996824 951088714 /nfs/dbraw/zinc/08/87/14/951088714.db2.gz LWUVTRPTPRFLTC-UHFFFAOYSA-N -1 2 303.274 0.967 20 50 DCGDLM C[C@H]1OC(C)(C)N(C(=O)[O-])[C@@H]1C(=O)NNC(=O)c1ccccn1 ZINC000826115777 603628125 /nfs/dbraw/zinc/62/81/25/603628125.db2.gz LDHYIOWTGVOGQY-SCZZXKLOSA-N -1 2 322.321 0.346 20 50 DCGDLM CSCCNC(=S)NNC(=O)c1cc(C(=O)[O-])co1 ZINC001599801328 988181319 /nfs/dbraw/zinc/18/13/19/988181319.db2.gz ZQXJPAIRQKKXTO-UHFFFAOYSA-N -1 2 303.365 0.450 20 50 DCGDLM CSCC[C@@H](NC(=O)[O-])C(=O)NNC(=O)c1ccc(C)o1 ZINC000829733291 603835722 /nfs/dbraw/zinc/83/57/22/603835722.db2.gz YSVSOLWWAXHEKH-MRVPVSSYSA-N -1 2 315.351 0.738 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)NC[C@H]2CCCN(C(=O)[O-])C2)o1 ZINC000830225704 603847741 /nfs/dbraw/zinc/84/77/41/603847741.db2.gz UNUIQUVVLQHMPW-SNVBAGLBSA-N -1 2 324.337 0.922 20 50 DCGDLM CCOC(=O)c1cnc(NNC(=O)C[C@H](C)CC(=O)[O-])nc1C ZINC001596740134 985043807 /nfs/dbraw/zinc/04/38/07/985043807.db2.gz UCPFIBMMHVPTTL-QMMMGPOBSA-N -1 2 324.337 0.906 20 50 DCGDLM C[C@H](CNC(=O)NNC(=O)c1nc2ccccc2s1)C(=O)[O-] ZINC001589057035 955706301 /nfs/dbraw/zinc/70/63/01/955706301.db2.gz WAPHGZFIJGWIIW-SSDOTTSWSA-N -1 2 322.346 0.961 20 50 DCGDLM Cc1cccc(C(=O)NNC(=O)NC[C@H](C(=O)[O-])C2CCC2)n1 ZINC000854236388 955904995 /nfs/dbraw/zinc/90/49/95/955904995.db2.gz VTYMCUWBBLFUSZ-NSHDSACASA-N -1 2 320.349 0.835 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)NC2CCN(C(=O)[O-])CC2)o1 ZINC000740106631 978669544 /nfs/dbraw/zinc/66/95/44/978669544.db2.gz FDSDSYOOPKFERO-UHFFFAOYSA-N -1 2 310.310 0.674 20 50 DCGDLM C[C@@H]1OCC[C@@H]1C(=O)NNC(=O)c1ccc(/C=C/C(=O)[O-])o1 ZINC001594643472 986820587 /nfs/dbraw/zinc/82/05/87/986820587.db2.gz GMUCOPFWACOUAT-TZGNRLRUSA-N -1 2 308.290 0.563 20 50 DCGDLM O=C([O-])NCC(=O)NNC(=O)c1cc(-c2ccccc2F)on1 ZINC000834203005 605463887 /nfs/dbraw/zinc/46/38/87/605463887.db2.gz DXBXRVPXAKRIKM-UHFFFAOYSA-N -1 2 322.252 0.509 20 50 DCGDLM C[C@@H](C(=O)[O-])C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC001602804319 971583017 /nfs/dbraw/zinc/58/30/17/971583017.db2.gz HCQUJHTZKQGPNU-SSDOTTSWSA-N -1 2 302.233 0.526 20 50 DCGDLM O=C([O-])Cc1csc(NC(=O)NNC(=O)c2ccccn2)n1 ZINC000739898324 978658235 /nfs/dbraw/zinc/65/82/35/978658235.db2.gz NCHWEUHYXLRNOV-UHFFFAOYSA-N -1 2 321.318 0.632 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)N[C@@H](CNC(=O)[O-])C2CC2)o1 ZINC000830225643 603749120 /nfs/dbraw/zinc/74/91/20/603749120.db2.gz RVXSERRSFBFVJZ-VIFPVBQESA-N -1 2 310.310 0.578 20 50 DCGDLM O=C([O-])NCCCC(=O)NN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000834228856 605798045 /nfs/dbraw/zinc/79/80/45/605798045.db2.gz RYEJLJFXKVQTLV-UHFFFAOYSA-N -1 2 310.266 0.798 20 50 DCGDLM Cc1cccc(C(=O)NNC(=O)Nc2cc(C(=O)[O-])ccn2)n1 ZINC001594387672 958690262 /nfs/dbraw/zinc/69/02/62/958690262.db2.gz KAJNUIUNSWZLNF-UHFFFAOYSA-N -1 2 315.289 0.950 20 50 DCGDLM Cc1cccc(C(=O)NNC(=O)Nc2ccnc(C(=O)[O-])c2)n1 ZINC001594387960 958692503 /nfs/dbraw/zinc/69/25/03/958692503.db2.gz OEBHPWLNOXYUHM-UHFFFAOYSA-N -1 2 315.289 0.950 20 50 DCGDLM Cc1cccc(C(=O)NNC(=O)NCCCCCC(=O)[O-])n1 ZINC001605320225 973154020 /nfs/dbraw/zinc/15/40/20/973154020.db2.gz GRAPQEFUXQYAJT-UHFFFAOYSA-N -1 2 308.338 0.979 20 50 DCGDLM O=C([O-])[C@@H]1C[C@@H]1C(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000739453627 978638282 /nfs/dbraw/zinc/63/82/82/978638282.db2.gz 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969267890 /nfs/dbraw/zinc/26/78/90/969267890.db2.gz XMCAIMNRDDCBGP-JTQLQIEISA-N -1 2 308.338 0.691 20 50 DCGDLM C[C@H]1CC[C@@H](C(=O)NNC(=O)c2ccc(/C=C/C(=O)[O-])o2)O1 ZINC001599906900 984935665 /nfs/dbraw/zinc/93/56/65/984935665.db2.gz SDVWLTPJQHNMJW-GZMNNTSCSA-N -1 2 308.290 0.706 20 50 DCGDLM CCN(CCCNC(=O)NNC(=O)c1ccc(C)o1)C(=O)[O-] ZINC000827123319 603843876 /nfs/dbraw/zinc/84/38/76/603843876.db2.gz ALCWDMLBYCNJJG-UHFFFAOYSA-N -1 2 312.326 0.922 20 50 DCGDLM O=C([O-])NCCCC(=O)NNC(=O)c1ccc(Cl)cn1 ZINC000834229614 605977112 /nfs/dbraw/zinc/97/71/12/605977112.db2.gz AWICKNKEJRRZHT-UHFFFAOYSA-N -1 2 300.702 0.544 20 50 DCGDLM O=C([O-])NCCCC(=O)NNC(=O)c1cc(-c2ccco2)on1 ZINC000834232493 605980111 /nfs/dbraw/zinc/98/01/11/605980111.db2.gz RMGMEDDTWAAQSR-UHFFFAOYSA-N -1 2 322.277 0.743 20 50 DCGDLM O=C([O-])c1cccc(C(=O)NNC(=O)Cc2cccnc2)n1 ZINC000739348854 978631486 /nfs/dbraw/zinc/63/14/86/978631486.db2.gz FRAGKCVSIMJFAK-UHFFFAOYSA-N -1 2 300.274 0.179 20 50 DCGDLM CCCN(CCNC(=O)NNC(=O)c1ccc(C)o1)C(=O)[O-] ZINC000833855445 605998911 /nfs/dbraw/zinc/99/89/11/605998911.db2.gz WBHHJVAZBCFNAN-UHFFFAOYSA-N -1 2 312.326 0.922 20 50 DCGDLM CO[C@H](C(=O)[O-])C(=O)NNC(=O)c1nc2ccccc2s1 ZINC001593911883 955972438 /nfs/dbraw/zinc/97/24/38/955972438.db2.gz RZOQCUKYZYMXQG-QMMMGPOBSA-N -1 2 309.303 0.157 20 50 DCGDLM O=C([O-])[C@@H]1CCC[C@H](C(=O)NN=c2[nH]cnc3nc[nH]c32)C1 ZINC000833184503 601212002 /nfs/dbraw/zinc/21/20/02/601212002.db2.gz RYDPRVIKCRIXKX-JGVFFNPUSA-N -1 2 304.310 0.687 20 50 DCGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)c2cccnc2)o1 ZINC000832701939 603215582 /nfs/dbraw/zinc/21/55/82/603215582.db2.gz HLCHJBQJENNGDA-UHFFFAOYSA-N -1 2 304.262 0.517 20 50 DCGDLM O=C([O-])N[C@H](CC(F)F)C(=O)NNC(=O)c1ccccn1 ZINC000834134007 605998759 /nfs/dbraw/zinc/99/87/59/605998759.db2.gz DWCCJBQHFCUESM-SSDOTTSWSA-N -1 2 302.237 0.134 20 50 DCGDLM CC[C@@H](C(=O)[O-])C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC001594755827 981669297 /nfs/dbraw/zinc/66/92/97/981669297.db2.gz 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978658913 /nfs/dbraw/zinc/65/89/13/978658913.db2.gz JBFWZCWMNCFVLO-UHFFFAOYSA-N -1 2 318.289 0.760 20 50 DCGDLM CCOC(=O)c1cnc(NNC(=O)C[C@@H](C)CC(=O)[O-])nc1C ZINC001596740133 985044141 /nfs/dbraw/zinc/04/41/41/985044141.db2.gz UCPFIBMMHVPTTL-MRVPVSSYSA-N -1 2 324.337 0.906 20 50 DCGDLM C[C@@H]1OCC[C@H]1C(=O)NNC(=O)c1ccc(/C=C\C(=O)[O-])o1 ZINC001594643470 986820716 /nfs/dbraw/zinc/82/07/16/986820716.db2.gz GMUCOPFWACOUAT-RPHYXHOVSA-N -1 2 308.290 0.563 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)NCC[C@H]2CCN(C(=O)[O-])C2)o1 ZINC000830224921 603748075 /nfs/dbraw/zinc/74/80/75/603748075.db2.gz CZFODWNMEVWXIY-JTQLQIEISA-N -1 2 324.337 0.922 20 50 DCGDLM Cc1ccc(C(=O)NNC(=O)NC[C@H](NC(=O)[O-])C(C)C)o1 ZINC000830225214 603857989 /nfs/dbraw/zinc/85/79/89/603857989.db2.gz IQOVODXXADLZSV-VIFPVBQESA-N -1 2 312.326 0.824 20 50 DCGDLM O=C([O-])[C@H]1C[C@@H]1C(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000739453626 978638150 /nfs/dbraw/zinc/63/81/50/978638150.db2.gz KVCMVDOPJSNLLD-UWVGGRQHSA-N -1 2 315.285 0.823 20 50 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