smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=S)C(C(=O)c1cc(C(=O)[O-])co1)[n+]1cc([O-])cc(Br)c1 ZINC000737552339 600623279 /nfs/dbraw/zinc/62/32/79/600623279.db2.gz LDSVINDYJXYADJ-UHFFFAOYSA-O -1 0 400.230 1.892 20 30 HDEDRM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])c2cc(F)ccc2F)cc1 ZINC000766952899 939076713 /nfs/dbraw/zinc/07/67/13/939076713.db2.gz CFTAMGLSPILRRY-INIZCTEOSA-N -1 0 410.398 1.985 20 30 HDEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)[O-])c2ccc(Cl)c(F)c2)c1 ZINC000776688765 939106203 /nfs/dbraw/zinc/10/62/03/939106203.db2.gz TZDRFUIPTVHRJF-MRXNPFEDSA-N -1 0 424.837 1.946 20 30 HDEDRM Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@@](NC(=O)OC(C)(C)C)(C(=O)[O-])C1 ZINC000790630366 939155710 /nfs/dbraw/zinc/15/57/10/939155710.db2.gz RRAZSEOXPSFJLL-SFHVURJKSA-N -1 0 409.464 1.609 20 30 HDEDRM C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@]2(C(=O)[O-])C[C@@H](OCC)C2(C)C)c1 ZINC000439714388 939198364 /nfs/dbraw/zinc/19/83/64/939198364.db2.gz BHTRTGSQDKRFGX-DNVCBOLYSA-N -1 0 410.492 1.539 20 30 HDEDRM C=CCN1C(=O)N[C@H](c2ccc(OCC(=O)[O-])c(OC)c2)C(C(=O)N(C)C)=C1C ZINC000731421527 1075329396 /nfs/dbraw/zinc/32/93/96/1075329396.db2.gz IZNWDGRHLDMNNS-GOSISDBHSA-N -1 0 403.435 1.773 20 30 HDEDRM CCOC(=O)C1=C(C(=O)CC)[C@@H](c2cccc(O[C@H](C)C(=O)[O-])c2)NC(=S)N1 ZINC000731426690 1075347068 /nfs/dbraw/zinc/34/70/68/1075347068.db2.gz CZZKCCBDWGFWJW-MEBBXXQBSA-N -1 0 406.460 1.854 20 30 HDEDRM Cc1c(C([O-])=C(C#N)C(=O)NCc2ccccc2)nnn1-c1ccc2c(c1)OCCO2 ZINC000731546746 1075386274 /nfs/dbraw/zinc/38/62/74/1075386274.db2.gz RRGSDBVFSKBGFI-QGZVFWFLSA-N -1 0 417.425 1.986 20 30 HDEDRM C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000731595873 1075404132 /nfs/dbraw/zinc/40/41/32/1075404132.db2.gz ZOUJNRSNHRSHPV-HNNXBMFYSA-N -1 0 407.404 1.580 20 30 HDEDRM CNC(=O)CNC(=S)NN=Cc1ccc(OCc2cc(C)c(C(=O)[O-])o2)cc1 ZINC000731926676 1075573964 /nfs/dbraw/zinc/57/39/64/1075573964.db2.gz ABHHHMMSEKGGHQ-UHFFFAOYSA-N -1 0 404.448 1.409 20 30 HDEDRM Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCO[C@H](c3nnn[n-]3)C2)cc1C ZINC000732088452 1075621792 /nfs/dbraw/zinc/62/17/92/1075621792.db2.gz BXZQTHAKRVTYDE-KRWDZBQOSA-N -1 0 406.450 1.807 20 30 HDEDRM CCOC(=O)c1cnn(CCC#N)c1[N-]S(=O)(=O)c1cccc2c1OCCO2 ZINC000509256374 1075722651 /nfs/dbraw/zinc/72/26/51/1075722651.db2.gz QJFAQMYOJPQHDP-UHFFFAOYSA-N -1 0 406.420 1.545 20 30 HDEDRM N#CC(=C([O-])c1ccnc(NC(=O)C2CC2)c1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000560527379 1075745155 /nfs/dbraw/zinc/74/51/55/1075745155.db2.gz KLZQIFKYMROZIG-HNNXBMFYSA-N -1 0 414.429 1.853 20 30 HDEDRM COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)CCCCOc2cccc(C#N)c2)CC1 ZINC000732497015 1075768385 /nfs/dbraw/zinc/76/83/85/1075768385.db2.gz KAXYGAKFWRBECT-UHFFFAOYSA-N -1 0 423.491 1.353 20 30 HDEDRM C=CCOc1ccc(/C=C/C(=O)[N-]S(=O)(=O)c2ccc(C(N)=O)s2)cc1OC ZINC000732618004 1075805030 /nfs/dbraw/zinc/80/50/30/1075805030.db2.gz XLHZCQIUZVJOBZ-VMPITWQZSA-N -1 0 422.484 1.939 20 30 HDEDRM N#Cc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)nc1 ZINC000471502527 1075816877 /nfs/dbraw/zinc/81/68/77/1075816877.db2.gz AHPREWFQTOUWNP-UHFFFAOYSA-N -1 0 406.489 1.929 20 30 HDEDRM Cc1c(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)cnn1-c1ccc(F)cc1F ZINC000732909932 1075908588 /nfs/dbraw/zinc/90/85/88/1075908588.db2.gz JIVQACKFKMFYKU-CYBMUJFWSA-N -1 0 422.413 1.038 20 30 HDEDRM C=CCNC(=O)NC(=O)COC(=O)c1cc(=O)c2cc(Br)ccc2[n-]1 ZINC000733011984 1075949394 /nfs/dbraw/zinc/94/93/94/1075949394.db2.gz PACNOPLAJWUVGH-UHFFFAOYSA-N -1 0 408.208 1.459 20 30 HDEDRM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(C(N)=O)n(-c3ccccc3)n2)n1 ZINC000733541159 1076090286 /nfs/dbraw/zinc/09/02/86/1076090286.db2.gz ODHWTRCHYHICOO-CYBMUJFWSA-N -1 0 409.427 1.769 20 30 HDEDRM CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000733676311 1076159732 /nfs/dbraw/zinc/15/97/32/1076159732.db2.gz VLGCONXQBPECKS-MRXNPFEDSA-N -1 0 413.521 1.099 20 30 HDEDRM CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000733676288 1076159763 /nfs/dbraw/zinc/15/97/63/1076159763.db2.gz UYGZPKIBKQKLLU-MRXNPFEDSA-N -1 0 413.521 1.099 20 30 HDEDRM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)c2cc([N+](=O)[O-])cc3c2OCCO3)c1 ZINC000727632972 1076192858 /nfs/dbraw/zinc/19/28/58/1076192858.db2.gz GQNUDTFNTXSAMY-UHFFFAOYSA-N -1 0 403.372 1.497 20 30 HDEDRM N#Cc1ccc(CCC(=O)[N-]S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000733858263 1076234533 /nfs/dbraw/zinc/23/45/33/1076234533.db2.gz WXZJDUKNHMSYDG-UHFFFAOYSA-N -1 0 412.515 1.670 20 30 HDEDRM COC(=O)CCCS(=O)(=O)[N-]C(=O)c1ccc(Oc2ccc(C#N)cn2)cc1 ZINC000734087285 1076305743 /nfs/dbraw/zinc/30/57/43/1076305743.db2.gz CYDUGKPBOUILAB-UHFFFAOYSA-N -1 0 403.416 1.758 20 30 HDEDRM Cc1csc(C(C#N)=C([O-])COC(=O)CCNC(=O)c2[nH]nc3ccccc32)n1 ZINC000728100859 1076331176 /nfs/dbraw/zinc/33/11/76/1076331176.db2.gz PDBUIODGCBUNLS-CYBMUJFWSA-N -1 0 411.443 1.867 20 30 HDEDRM Cc1c(NC(=O)C(C#N)=C([O-])c2ccc(C(N)=O)s2)c(=O)n(-c2ccccc2)n1C ZINC000728148241 1076347245 /nfs/dbraw/zinc/34/72/45/1076347245.db2.gz ZMUCHHAQIVVDBX-ZDUSSCGKSA-N -1 0 423.454 1.606 20 30 HDEDRM C=CCn1c(=O)c2ccc(C(=O)N3CCN(Cc4cnn(C)c4)CC3)cc2[n-]c1=S ZINC000729973757 1076401194 /nfs/dbraw/zinc/40/11/94/1076401194.db2.gz DPWJZUBNYREFAJ-UHFFFAOYSA-N -1 0 424.530 1.563 20 30 HDEDRM Cc1csc(C(C#N)=C([O-])COC(=O)Cc2cccc(NS(C)(=O)=O)c2)n1 ZINC000730339759 1076533649 /nfs/dbraw/zinc/53/36/49/1076533649.db2.gz NWGAECDIDQDHHG-CQSZACIVSA-N -1 0 407.473 1.785 20 30 HDEDRM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000730394109 1076560415 /nfs/dbraw/zinc/56/04/15/1076560415.db2.gz SKCSIDWGTGEQIE-HNNXBMFYSA-N -1 0 401.419 1.696 20 30 HDEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1Cl ZINC000730404082 1076563399 /nfs/dbraw/zinc/56/33/99/1076563399.db2.gz NXMFJWJFWXVXGI-GFCCVEGCSA-N -1 0 407.835 1.658 20 30 HDEDRM Cn1nc(CC(=O)[N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)c2ccccc2c1=O ZINC000730403891 1076563413 /nfs/dbraw/zinc/56/34/13/1076563413.db2.gz GIJLGMIRAKUIII-UHFFFAOYSA-N -1 0 416.846 1.506 20 30 HDEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)CCNC(=O)Cc2ccccc2)cc1Cl ZINC000730404799 1076563764 /nfs/dbraw/zinc/56/37/64/1076563764.db2.gz ADCDIPMXESHNMM-UHFFFAOYSA-N -1 0 405.863 1.766 20 30 HDEDRM O=C([O-])C(F)(F)Oc1ccc(C=NNC(=S)NCCCN2CCOCC2)cc1 ZINC000730727513 1076643631 /nfs/dbraw/zinc/64/36/31/1076643631.db2.gz WBQCGYTURJKRQR-UHFFFAOYSA-N -1 0 416.450 1.263 20 30 HDEDRM CSc1[n-]c(=O)c(C(=O)N(C)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C#N ZINC001128540716 1073720633 /nfs/dbraw/zinc/72/06/33/1073720633.db2.gz DSIKOBFTZJEBQW-UHFFFAOYSA-N -1 0 406.489 1.908 20 30 HDEDRM N#Cc1ccc(Cn2cnc([N-]S(=O)(=O)c3ccccc3Cn3cncn3)n2)cc1 ZINC000543641392 1075240499 /nfs/dbraw/zinc/24/04/99/1075240499.db2.gz GEJMODXKLJLSSE-UHFFFAOYSA-N -1 0 420.458 1.639 20 30 HDEDRM COC(=O)C1=C(C(=O)C2CC2)[C@H](c2ccc(OCCC(=O)[O-])cc2)NC(=S)N1 ZINC000731426369 1075347335 /nfs/dbraw/zinc/34/73/35/1075347335.db2.gz FNHASEKEFUZXHL-HNNXBMFYSA-N -1 0 404.444 1.465 20 30 HDEDRM CCOC(=O)C1=C(C(C)=O)[C@H](c2ccc(OCC(=O)[O-])c(OC)c2)NC(=S)N1 ZINC000731428205 1075347847 /nfs/dbraw/zinc/34/78/47/1075347847.db2.gz QPTHYHWQVNXQJH-HNNXBMFYSA-N -1 0 408.432 1.084 20 30 HDEDRM COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccc(OCC(=O)[O-])cc2)NC(=S)N1 ZINC000731428078 1075347947 /nfs/dbraw/zinc/34/79/47/1075347947.db2.gz TUIZXAGUUNDEAA-HNNXBMFYSA-N -1 0 416.411 1.572 20 30 HDEDRM CC(=NNC(=S)N(C)C)c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1 ZINC000731563354 1075389618 /nfs/dbraw/zinc/38/96/18/1075389618.db2.gz YFNANGDAXKVFFA-UHFFFAOYSA-N -1 0 412.537 1.332 20 30 HDEDRM N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCO[C@@H](c3nnn[n-]3)C2)CC1 ZINC000731852741 1075534683 /nfs/dbraw/zinc/53/46/83/1075534683.db2.gz FIUUBNPXBFRSSZ-OAHLLOKOSA-N -1 0 424.421 1.136 20 30 HDEDRM N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[n-]c4ccccc4c3=O)CC2)cc1 ZINC000731867956 1075559371 /nfs/dbraw/zinc/55/93/71/1075559371.db2.gz DWLDPXAEIMEBHH-UHFFFAOYSA-N -1 0 423.454 1.354 20 30 HDEDRM CCCCOc1ccc(C=NOCC(=O)N2CCO[C@@H](c3nnn[n-]3)C2)cc1OC ZINC000732091208 1075627589 /nfs/dbraw/zinc/62/75/89/1075627589.db2.gz VKAXFMWGGHCDIL-QGZVFWFLSA-N -1 0 418.454 1.338 20 30 HDEDRM CCOC(=O)c1ccc(C([O-])=C(C#N)c2nc(N)nc(Nc3ccccc3)n2)nc1 ZINC000495521151 1075639237 /nfs/dbraw/zinc/63/92/37/1075639237.db2.gz LGQQLULCLCXETE-AWEZNQCLSA-N -1 0 403.402 1.681 20 30 HDEDRM CCOC(=O)c1cnn(CCC#N)c1[N-]S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 ZINC000509269428 1075783562 /nfs/dbraw/zinc/78/35/62/1075783562.db2.gz KJQXUEHAPOTAKT-UHFFFAOYSA-N -1 0 415.431 1.616 20 30 HDEDRM N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cnn(-c2ccc(Cl)cc2)c1 ZINC000732909499 1075905659 /nfs/dbraw/zinc/90/56/59/1075905659.db2.gz BQRIYHNWOJMZIV-OAHLLOKOSA-N -1 0 406.851 1.105 20 30 HDEDRM N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1csc(Cc2ccc(F)cc2)n1 ZINC000732910549 1075907511 /nfs/dbraw/zinc/90/75/11/1075907511.db2.gz QTGVUYLZCUANGC-AWEZNQCLSA-N -1 0 421.475 1.452 20 30 HDEDRM Cc1nc(-c2ccc(F)cc2)sc1C([O-])=C(C#N)C(=O)N1CCS(=O)(=O)CC1 ZINC000732910984 1075909768 /nfs/dbraw/zinc/90/97/68/1075909768.db2.gz WOUMTIICFONBOW-AWEZNQCLSA-N -1 0 421.475 1.837 20 30 HDEDRM CS(=O)(=O)CCNN=Cc1cc(Br)c([O-])c(Br)c1 ZINC000733205908 1076007213 /nfs/dbraw/zinc/00/72/13/1076007213.db2.gz RDUOGOAJLIEGRH-UHFFFAOYSA-N -1 0 400.092 1.885 20 30 HDEDRM CCCS(=O)(=O)N1CCCC[C@H]1C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000733676310 1076159800 /nfs/dbraw/zinc/15/98/00/1076159800.db2.gz VLGCONXQBPECKS-INIZCTEOSA-N -1 0 413.521 1.099 20 30 HDEDRM CC(C)(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC000733856427 1076232094 /nfs/dbraw/zinc/23/20/94/1076232094.db2.gz GBPVKZXKNGBFAR-CQSZACIVSA-N -1 0 406.464 1.255 20 30 HDEDRM CCC[C@H](C)CS(=O)(=O)[N-]C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC000733857752 1076234150 /nfs/dbraw/zinc/23/41/50/1076234150.db2.gz QSXZJJAZCIYWJK-BBRMVZONSA-N -1 0 420.491 1.645 20 30 HDEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)CNC(=O)Cc2cccc(F)c2)cc1Cl ZINC000730405066 1076563769 /nfs/dbraw/zinc/56/37/69/1076563769.db2.gz CVFIIPIOTVEKFG-UHFFFAOYSA-N -1 0 409.826 1.515 20 30 HDEDRM N#CCNC(=O)COC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000731243123 1076773446 /nfs/dbraw/zinc/77/34/46/1076773446.db2.gz BVXSUKORXOBWAW-UHFFFAOYSA-N -1 0 407.835 1.937 20 30 HDEDRM O=C([O-])C1(NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCCCCC1 ZINC000746365697 939061344 /nfs/dbraw/zinc/06/13/44/939061344.db2.gz MHNMUWLAEAXMHR-UHFFFAOYSA-N -1 0 407.492 1.799 20 30 HDEDRM Cc1cc(S(=O)(=O)N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)[O-])C2)ccc1C#N ZINC000790628486 939153896 /nfs/dbraw/zinc/15/38/96/939153896.db2.gz ZNWDBLGTENBGHO-GOSISDBHSA-N -1 0 409.464 1.609 20 30 HDEDRM CC(C)(C)OC(=O)N[C@@]1(C(=O)[O-])CCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 ZINC000790628843 939154173 /nfs/dbraw/zinc/15/41/73/939154173.db2.gz GEJVNKQHWBRFJZ-SFHVURJKSA-N -1 0 409.464 1.442 20 30 HDEDRM CC(C)(C)OC(=O)N[C@]1(C(=O)[O-])CCN(S(=O)(=O)c2ccc(C#N)c(F)c2)C1 ZINC000793989882 939156635 /nfs/dbraw/zinc/15/66/35/939156635.db2.gz SDXDKDJHPOUCEY-QGZVFWFLSA-N -1 0 413.427 1.440 20 30 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