smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN2CCc3c(nc(-c4cnccn4)[n-]c3=O)C2)cc1 ZINC000019555668 202011266 /nfs/dbraw/zinc/01/12/66/202011266.db2.gz IJPNVUGNCOHGBS-UHFFFAOYSA-N -1 1 349.394 2.206 40 0 EEABMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2 ZINC000004944455 462641220 /nfs/dbraw/zinc/64/12/20/462641220.db2.gz XFQKWRCBARSXAY-VIFPVBQESA-N -1 1 345.380 2.085 40 0 EEABMM CCc1ccc(-c2noc(-c3coc(S(=O)(=O)[N-]C)c3)n2)cc1 ZINC000161588397 463441770 /nfs/dbraw/zinc/44/17/70/463441770.db2.gz NJHNVTRMCXKDGD-UHFFFAOYSA-N -1 1 333.369 2.467 40 0 EEABMM COC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(=O)OC)c2)c1 ZINC000024259374 212415886 /nfs/dbraw/zinc/41/58/86/212415886.db2.gz UTEDSHMSOBIHGP-UHFFFAOYSA-N -1 1 349.364 2.061 40 0 EEABMM Cc1cccc(C)c1[N-]S(=O)(=O)c1cccc(-n2cnnn2)c1 ZINC000060060252 202779933 /nfs/dbraw/zinc/77/99/33/202779933.db2.gz ZJTOISXDHNOLHF-UHFFFAOYSA-N -1 1 329.385 2.080 40 0 EEABMM CN1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2)CC1 ZINC000072576957 203237486 /nfs/dbraw/zinc/23/74/86/203237486.db2.gz BKTGAQOHBAZYIG-UHFFFAOYSA-N -1 1 337.470 2.301 40 0 EEABMM COc1ccccc1-c1noc(CSc2nc(C)cc(=O)[n-]2)n1 ZINC000018022126 463003803 /nfs/dbraw/zinc/00/38/03/463003803.db2.gz DBPXRBFHYWSVHR-UHFFFAOYSA-N -1 1 330.369 2.429 40 0 EEABMM CN1C(=O)C[C@H](NC(=O)c2ccc([O-])cc2F)[C@H]1c1ccc(F)cc1 ZINC000097100818 463323836 /nfs/dbraw/zinc/32/38/36/463323836.db2.gz MVVYLQDWPIJVOE-DOTOQJQBSA-N -1 1 346.333 2.372 40 0 EEABMM O=S(=O)(Cc1nc(C2CC2)no1)c1ncc(-c2ccc(F)cc2)[n-]1 ZINC000225574503 464173980 /nfs/dbraw/zinc/17/39/80/464173980.db2.gz KGYZEEOMTXNJHE-UHFFFAOYSA-N -1 1 348.359 2.450 40 0 EEABMM O=S(=O)(Cc1nc(C2CC2)no1)c1nc(-c2ccc(F)cc2)c[n-]1 ZINC000225574503 464173988 /nfs/dbraw/zinc/17/39/88/464173988.db2.gz KGYZEEOMTXNJHE-UHFFFAOYSA-N -1 1 348.359 2.450 40 0 EEABMM Cc1ccc(C[C@@H]2CN(C(=O)c3cncc([O-])c3)CC[C@H]2O)cc1 ZINC000585277874 469003654 /nfs/dbraw/zinc/00/36/54/469003654.db2.gz QMUQLYGRYCCCMC-SJLPKXTDSA-N -1 1 326.396 2.161 40 0 EEABMM CC(C)[C@H](NC(=O)c1cccnc1)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019445601 202007328 /nfs/dbraw/zinc/00/73/28/202007328.db2.gz AUHZGVBALWBJIK-KRWDZBQOSA-N -1 1 349.394 2.354 40 0 EEABMM Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)NCCc1ccn(C(C)C)n1 ZINC000096446801 237056121 /nfs/dbraw/zinc/05/61/21/237056121.db2.gz RCWGQTSWUBOFSD-UHFFFAOYSA-N -1 1 345.447 2.126 40 0 EEABMM CCOC(=O)[C@@H]1Cc2c(=O)[n-]c(=S)[nH]c2O[C@@H]1c1ccccc1 ZINC000017126502 279598695 /nfs/dbraw/zinc/59/86/95/279598695.db2.gz LIWQKHOSGMYYSE-ZYHUDNBSSA-N -1 1 332.381 2.326 40 0 EEABMM CC(C)(C)OC(=O)N[C@@H]1CCCN([C@H](C(=O)[O-])c2ccncc2)C1 ZINC000095864954 463108287 /nfs/dbraw/zinc/10/82/87/463108287.db2.gz KOVNJSQFKBLESW-KGLIPLIRSA-N -1 1 335.404 2.196 40 0 EEABMM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2n[nH]nc2c1 ZINC000143808416 463372301 /nfs/dbraw/zinc/37/23/01/463372301.db2.gz BOMQXRZYFJJTEF-UHFFFAOYSA-N -1 1 338.776 2.421 40 0 EEABMM Cc1nc(C2([N-]S(=O)(=O)c3ccc(F)cc3F)CCCC2)no1 ZINC000041629020 463499346 /nfs/dbraw/zinc/49/93/46/463499346.db2.gz CVEQVORNXSQBPT-UHFFFAOYSA-N -1 1 343.355 2.404 40 0 EEABMM CCOc1cccc(S(=O)(=O)[N-]c2ccc(OCCO)cc2)c1 ZINC000242389535 243020230 /nfs/dbraw/zinc/02/02/30/243020230.db2.gz ZYCAIPMWPVPHGW-UHFFFAOYSA-N -1 1 337.397 2.257 40 0 EEABMM CCc1c(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]c1=O ZINC000005021629 462643262 /nfs/dbraw/zinc/64/32/62/462643262.db2.gz TZMKHCGQEURBGG-UHFFFAOYSA-N -1 1 347.396 2.100 40 0 EEABMM C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1nn[n-]n1 ZINC000096414440 463247234 /nfs/dbraw/zinc/24/72/34/463247234.db2.gz QBGMCPHOJXYPTH-VIFPVBQESA-N -1 1 327.310 2.056 40 0 EEABMM C[C@@H](C[S@](C)=O)[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl ZINC000188174461 323455459 /nfs/dbraw/zinc/45/54/59/323455459.db2.gz DJCWVGVHWCFUML-QQOXFEPMSA-N -1 1 348.248 2.178 40 0 EEABMM CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c1 ZINC000007052140 462719726 /nfs/dbraw/zinc/71/97/26/462719726.db2.gz NGPMMGJUDVYVCV-UHFFFAOYSA-N -1 1 333.365 2.461 40 0 EEABMM O=c1[n-]c(-c2cnccn2)nc2c1CCN(Cc1ccc(F)cc1)C2 ZINC000019334479 463016980 /nfs/dbraw/zinc/01/69/80/463016980.db2.gz ZWFOXPGCGOFBES-UHFFFAOYSA-N -1 1 337.358 2.337 40 0 EEABMM CC(=O)N1CCC[C@H](c2nccnc2[N-]c2nc(C)cc(C)n2)C1 ZINC000072361780 203206395 /nfs/dbraw/zinc/20/63/95/203206395.db2.gz YBNNZEGOVIYRBG-AWEZNQCLSA-N -1 1 326.404 2.353 40 0 EEABMM Cn1c2cc([N-]S(=O)(=O)c3ccc4c(c3)CCC4)ccc2oc1=O ZINC000062089165 462607606 /nfs/dbraw/zinc/60/76/06/462607606.db2.gz GLPZYDDOZABTMS-UHFFFAOYSA-N -1 1 344.392 2.421 40 0 EEABMM C[C@@H]1CN(c2ccc([N-]S(=O)(=O)c3cccnc3)cc2)C[C@H](C)O1 ZINC000078773370 463147937 /nfs/dbraw/zinc/14/79/37/463147937.db2.gz JQLGFJMJVMKPJK-OKILXGFUSA-N -1 1 347.440 2.496 40 0 EEABMM CN(Cc1nnc(C2CC2)n1C)C(=O)c1c([O-])cnc2ccccc21 ZINC000096466458 463277632 /nfs/dbraw/zinc/27/76/32/463277632.db2.gz DHZZMUUKCCRDTA-UHFFFAOYSA-N -1 1 337.383 2.219 40 0 EEABMM CCc1n[n-]c(=S)n1CCNC(=O)c1c[nH]nc1-c1ccccc1 ZINC000096440896 463267265 /nfs/dbraw/zinc/26/72/65/463267265.db2.gz RIGZQLDEHKJLAJ-UHFFFAOYSA-N -1 1 342.428 2.323 40 0 EEABMM Cc1nn(C)c2sc(C(=O)N3CCC[C@H](c4n[n-]c(=O)o4)C3)cc12 ZINC000407994155 467491449 /nfs/dbraw/zinc/49/14/49/467491449.db2.gz AXBUFALTRHZSAJ-VIFPVBQESA-N -1 1 347.400 2.052 40 0 EEABMM CCN1c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2OCC1=O ZINC000227162138 242125416 /nfs/dbraw/zinc/12/54/16/242125416.db2.gz FNLRSFPDKQYWRB-UHFFFAOYSA-N -1 1 332.381 2.233 40 0 EEABMM C[C@H]1Oc2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2NC1=O ZINC000252501930 243826058 /nfs/dbraw/zinc/82/60/58/243826058.db2.gz ULZBOYPOVZNFLA-SECBINFHSA-N -1 1 336.344 2.346 40 0 EEABMM C[C@H]1C[C@@H]1C(=O)N1CCC(c2cc(=O)[n-]c(-c3cnccn3)n2)CC1 ZINC000012239454 462848694 /nfs/dbraw/zinc/84/86/94/462848694.db2.gz RNUXUTGZWKRHPD-AAEUAGOBSA-N -1 1 339.399 2.001 40 0 EEABMM Cc1ccoc1C(=O)NC1CCN(C(=O)c2cc(F)ccc2[O-])CC1 ZINC000096456615 463276821 /nfs/dbraw/zinc/27/68/21/463276821.db2.gz BFLQTNRVQREAKY-UHFFFAOYSA-N -1 1 346.358 2.467 40 0 EEABMM CCCn1c2ccccc2c([O-])c(C(=O)NCc2ccncc2)c1=O ZINC000004093389 1350563772 /nfs/dbraw/zinc/56/37/72/1350563772.db2.gz AOMLCDDHEOMMGC-UHFFFAOYSA-N -1 1 337.379 2.442 40 0 EEABMM CCCn1c([O-])c(C(=O)NCc2ccncc2)c(=O)c2ccccc21 ZINC000004093389 1350563776 /nfs/dbraw/zinc/56/37/76/1350563776.db2.gz AOMLCDDHEOMMGC-UHFFFAOYSA-N -1 1 337.379 2.442 40 0 EEABMM CN(C)[C@@H](CNC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C)c1cccc(Cl)c1 ZINC000072401250 216193992 /nfs/dbraw/zinc/19/39/92/216193992.db2.gz JUFLYIZPSNNLCS-BFHYXJOUSA-N -1 1 338.835 2.416 40 0 EEABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCCCN1C(=O)c1ccsc1 ZINC000257252193 244270263 /nfs/dbraw/zinc/27/02/63/244270263.db2.gz JTWMFBGRSXRGAA-LLVKDONJSA-N -1 1 339.442 2.242 40 0 EEABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCCCN1C(=O)c1ccsc1 ZINC000257252193 244270268 /nfs/dbraw/zinc/27/02/68/244270268.db2.gz JTWMFBGRSXRGAA-LLVKDONJSA-N -1 1 339.442 2.242 40 0 EEABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)ccc1OC ZINC000010008767 211139201 /nfs/dbraw/zinc/13/92/01/211139201.db2.gz ANUUKNCNDXKNRO-UHFFFAOYSA-N -1 1 348.424 2.472 40 0 EEABMM CC(C)(C)OC(=O)N[C@H]1CCCN([C@@H](C(=O)[O-])c2ccncc2)C1 ZINC000255983645 463755592 /nfs/dbraw/zinc/75/55/92/463755592.db2.gz KOVNJSQFKBLESW-UONOGXRCSA-N -1 1 335.404 2.196 40 0 EEABMM CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1OC)CC(=O)N2 ZINC000004944302 210334539 /nfs/dbraw/zinc/33/45/39/210334539.db2.gz PJDRZNGBVZVVSM-SNVBAGLBSA-N -1 1 331.397 2.365 40 0 EEABMM Nc1cc(=O)[n-]c(SCC(=O)c2ccc(Br)cc2)n1 ZINC000016400748 462977529 /nfs/dbraw/zinc/97/75/29/462977529.db2.gz MNRMWRVAFPKSAL-UHFFFAOYSA-N -1 1 340.202 2.090 40 0 EEABMM Cc1cc(C[N-]S(=O)(=O)c2c(F)cccc2Br)no1 ZINC000096470303 463278612 /nfs/dbraw/zinc/27/86/12/463278612.db2.gz FEYQNIUVJVZXCH-UHFFFAOYSA-N -1 1 349.181 2.363 40 0 EEABMM COc1ccc([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2C)cc1 ZINC000223336490 464141259 /nfs/dbraw/zinc/14/12/59/464141259.db2.gz OEMMVMMHAIXPKC-UHFFFAOYSA-N -1 1 348.380 2.249 40 0 EEABMM COc1c(Cl)cc(/C=C2\NC(=O)[N-]C2=O)cc1Br ZINC000015012866 462937925 /nfs/dbraw/zinc/93/79/25/462937925.db2.gz VCWXSEGMYVVTNS-YWEYNIOJSA-N -1 1 331.553 2.291 40 0 EEABMM C[C@H]1CN(c2ccc([N-]S(=O)(=O)c3cccnc3)cc2)C[C@H](C)O1 ZINC000078773374 463147647 /nfs/dbraw/zinc/14/76/47/463147647.db2.gz JQLGFJMJVMKPJK-KBPBESRZSA-N -1 1 347.440 2.496 40 0 EEABMM COCC(=O)N1CCC[C@H](c2cccc([N-]c3nnc(C)s3)n2)C1 ZINC000072375996 216178785 /nfs/dbraw/zinc/17/87/85/216178785.db2.gz LDVXIVJEGQTYLM-LBPRGKRZSA-N -1 1 347.444 2.338 40 0 EEABMM CCc1cccc2c(C=C3SC(=O)[N-]C3=O)cn(CC(N)=O)c21 ZINC000409122956 466685409 /nfs/dbraw/zinc/68/54/09/466685409.db2.gz DACOOLQVHNNZHE-SDQBBNPISA-N -1 1 329.381 2.013 40 0 EEABMM CCOC(=O)c1nc([C@@H](CC(C)C)NC(=O)Nc2ccccn2)n[n-]1 ZINC000585140704 468988597 /nfs/dbraw/zinc/98/85/97/468988597.db2.gz JNHKTGREMFPNQO-LLVKDONJSA-N -1 1 346.391 2.285 40 0 EEABMM CCOC(=O)c1nnc([C@@H](CC(C)C)NC(=O)Nc2ccccn2)[n-]1 ZINC000585140704 468988601 /nfs/dbraw/zinc/98/86/01/468988601.db2.gz JNHKTGREMFPNQO-LLVKDONJSA-N -1 1 346.391 2.285 40 0 EEABMM CCOC(=O)c1n[n-]c([C@@H](CC(C)C)NC(=O)Nc2ccccn2)n1 ZINC000585140704 468988608 /nfs/dbraw/zinc/98/86/08/468988608.db2.gz JNHKTGREMFPNQO-LLVKDONJSA-N -1 1 346.391 2.285 40 0 EEABMM CN(C)[C@@H](CNC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C)c1cccc(Cl)c1 ZINC000072401251 216194103 /nfs/dbraw/zinc/19/41/03/216194103.db2.gz JUFLYIZPSNNLCS-IHRRRGAJSA-N -1 1 338.835 2.416 40 0 EEABMM COc1cccc(CN2CCc3c(nc(-c4cnccn4)[n-]c3=O)C2)c1 ZINC000019565484 212044101 /nfs/dbraw/zinc/04/41/01/212044101.db2.gz JZQPYZZVJFWRDK-UHFFFAOYSA-N -1 1 349.394 2.206 40 0 EEABMM COc1cc2[n-]cc(C(=O)NCc3ccccc3)c(=O)c2cc1OC ZINC000012481167 211391635 /nfs/dbraw/zinc/39/16/35/211391635.db2.gz SSDCMUSWOYUMDC-UHFFFAOYSA-N -1 1 338.363 2.475 40 0 EEABMM O=C(CSc1nccc(=O)[n-]1)Nc1ccc(Br)cc1 ZINC000006813568 462706401 /nfs/dbraw/zinc/70/64/01/462706401.db2.gz KSYNZSNRZWNVOD-UHFFFAOYSA-N -1 1 340.202 2.263 40 0 EEABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC3CC3)cc2)cc1 ZINC000028687398 463231110 /nfs/dbraw/zinc/23/11/10/463231110.db2.gz LNFAAIKUBDIWQJ-UHFFFAOYSA-N -1 1 346.408 2.388 40 0 EEABMM O=C(Cn1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21)NC1CC1 ZINC000409127751 466685521 /nfs/dbraw/zinc/68/55/21/466685521.db2.gz RFDAVFDBFXQRRA-AUWJEWJLSA-N -1 1 341.392 2.244 40 0 EEABMM Cc1[n-]n(-c2ccccc2)c(=O)c1NC(=O)C(Cl)(Cl)Cl ZINC000100998459 219113846 /nfs/dbraw/zinc/11/38/46/219113846.db2.gz URUUGZQIUMXDHZ-SECBINFHSA-N -1 1 334.590 2.264 40 0 EEABMM Cc1c(C(=O)NCc2ccc(F)cc2)cnn1-c1nc(C)cc(=O)[n-]1 ZINC000035598404 213041247 /nfs/dbraw/zinc/04/12/47/213041247.db2.gz LIMXUUQKCLKMHD-UHFFFAOYSA-N -1 1 341.346 2.054 40 0 EEABMM CC(C)[C@@H](NC(=O)c1ccncc1)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019445603 212028444 /nfs/dbraw/zinc/02/84/44/212028444.db2.gz VTRPFXUUUCLQBM-QGZVFWFLSA-N -1 1 349.394 2.354 40 0 EEABMM COc1cc(CNn2cn[n-]c2=S)cc(Br)c1OC ZINC000008469843 210954485 /nfs/dbraw/zinc/95/44/85/210954485.db2.gz LEEDIIUBMCNQAV-UHFFFAOYSA-N -1 1 345.222 2.464 40 0 EEABMM O=C(CCCc1ccc(F)c(F)c1)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000096485685 463283595 /nfs/dbraw/zinc/28/35/95/463283595.db2.gz JDWJMNMUOJDSQF-GFCCVEGCSA-N -1 1 335.358 2.207 40 0 EEABMM CCc1ccccc1[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000058611780 463613199 /nfs/dbraw/zinc/61/31/99/463613199.db2.gz MRBFKXKNMPARFT-UHFFFAOYSA-N -1 1 339.438 2.453 40 0 EEABMM O=C(c1ccco1)C1=NO[C@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C12 ZINC000003849008 462624745 /nfs/dbraw/zinc/62/47/45/462624745.db2.gz ZSSRQXHPMMZSJB-SMDDNHRTSA-N -1 1 344.710 2.060 40 0 EEABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)c(C)c1C ZINC000074935891 462657360 /nfs/dbraw/zinc/65/73/60/462657360.db2.gz MUFAFHYBXPJHDY-UHFFFAOYSA-N -1 1 334.397 2.212 40 0 EEABMM CCN(Cc1ncccc1C(=O)[O-])C[C@@H]1COc2ccccc2O1 ZINC000652391706 471284994 /nfs/dbraw/zinc/28/49/94/471284994.db2.gz HAXKVDBVCNKMTD-CYBMUJFWSA-N -1 1 328.368 2.442 40 0 EEABMM O=C(NC1CCCC1)C(=C([O-])c1ccc(F)cc1)n1ccccc1=O ZINC000199426675 1406142524 /nfs/dbraw/zinc/14/25/24/1406142524.db2.gz JTWOOQHHDOGEPK-QGZVFWFLSA-N -1 1 342.370 2.470 40 0 EEABMM 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