smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000004214612 552449790 /nfs/dbraw/zinc/44/97/90/552449790.db2.gz ZOCKGBMQLCSHFP-PIXAVGEUSA-N 0 2 723.650 2.462 40 10 world KECBLN CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000011616851 553339845 /nfs/dbraw/zinc/33/98/45/553339845.db2.gz ZOCKGBMQLCSHFP-MNYSTUOMSA-N 0 2 723.650 2.462 40 10 KECBLN Cc1cc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3[N+](=O)[O-])C2=O)ccc1Br ZINC000016282177 553558275 /nfs/dbraw/zinc/55/82/75/553558275.db2.gz BJYJNSCEHOJDTJ-YFHOEESVSA-N 0 2 501.253 2.414 40 10 KECBLN CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000042490720 554296511 /nfs/dbraw/zinc/29/65/11/554296511.db2.gz ZOCKGBMQLCSHFP-PWSBMEFHSA-N 0 2 723.650 2.462 40 10 KECBLN CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000042490722 554296493 /nfs/dbraw/zinc/29/64/93/554296493.db2.gz ZOCKGBMQLCSHFP-XXJLDNAGSA-N 0 2 723.650 2.462 40 10 KECBLN CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000042490724 554296433 /nfs/dbraw/zinc/29/64/33/554296433.db2.gz ZOCKGBMQLCSHFP-PKPHHTRRSA-N 0 2 723.650 2.462 40 10 KECBLN CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049783788 554326266 /nfs/dbraw/zinc/32/62/66/554326266.db2.gz ZOCKGBMQLCSHFP-KQRAQHLDSA-N 0 2 723.650 2.462 40 10 fda KECBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000059418542 554394979 /nfs/dbraw/zinc/39/49/79/554394979.db2.gz RPVSYSDUPWBPBY-VLOXRPPESA-N 0 2 508.556 2.478 40 10 KECBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000059418543 554395001 /nfs/dbraw/zinc/39/50/01/554395001.db2.gz RPVSYSDUPWBPBY-WLJFKGHSSA-N 0 2 508.556 2.478 40 10 KECBLN COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000101677910 554828204 /nfs/dbraw/zinc/82/82/04/554828204.db2.gz CUXRUFOQACICLM-WLRTZDKTSA-N 0 2 580.287 2.247 40 10 KECBLN COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000103843863 571362787 /nfs/dbraw/zinc/36/27/87/571362787.db2.gz ZZURJSYUHGAOGG-WLRTZDKTSA-N 0 2 533.287 2.405 40 10 KECBLN O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000103851236 571364804 /nfs/dbraw/zinc/36/48/04/571364804.db2.gz RPMGTGRTNCDAMP-AUWXEVLLSA-N 0 2 502.936 2.217 40 10 KECBLN O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000103851243 571364796 /nfs/dbraw/zinc/36/47/96/571364796.db2.gz RPMGTGRTNCDAMP-OQZOHAQUSA-N 0 2 502.936 2.217 40 10 KECBLN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000150413645 571484806 /nfs/dbraw/zinc/48/48/06/571484806.db2.gz GOOFZOQDLIMARN-YRAWHQISSA-N 0 2 714.765 2.071 40 10 KECBLN CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000150413649 571484640 /nfs/dbraw/zinc/48/46/40/571484640.db2.gz GOOFZOQDLIMARN-TYFOEGAOSA-N 0 2 714.765 2.071 40 10 KECBLN CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000150413658 571484731 /nfs/dbraw/zinc/48/47/31/571484731.db2.gz GOOFZOQDLIMARN-GBNZBVGJSA-N 0 2 714.765 2.071 40 10 KECBLN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CCOCC3)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408526184 572156876 /nfs/dbraw/zinc/15/68/76/572156876.db2.gz AVPPFRGYMLLLOB-NBVRZTHBSA-N 0 2 518.574 2.218 40 10 KECBLN Cc1cc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)ccc1Br ZINC000408526291 572157201 /nfs/dbraw/zinc/15/72/01/572157201.db2.gz ARSJGGQWRXBKAW-FMIVXFBMSA-N 0 2 529.307 2.435 40 10 KECBLN Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408529302 572167926 /nfs/dbraw/zinc/16/79/26/572167926.db2.gz HLHZXCCGPNQJIU-FMIVXFBMSA-N 0 2 515.280 2.127 40 10 KECBLN Cn1c2cc(NC=C3C(=O)NC(=O)N(c4cccc5ccccc54)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408531026 572173970 /nfs/dbraw/zinc/17/39/70/572173970.db2.gz KBYKUVIZQGFTAO-KNTRCKAVSA-N 0 2 526.553 2.446 40 10 KECBLN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)C1=CNc1nn[nH]n1 ZINC000408531136 572174331 /nfs/dbraw/zinc/17/43/31/572174331.db2.gz NHJJJKZOVNTIEK-XNTDXEJSSA-N 0 2 512.368 3.009 40 10 KECBLN Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)C1=O ZINC000408531420 572175596 /nfs/dbraw/zinc/17/55/96/572175596.db2.gz NXVMAINVKAGMFB-SSZFMOIBSA-N 0 2 569.416 2.363 40 10 KECBLN O=c1[nH]c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c(N3CCOCC3)cc2[nH]1 ZINC000408531554 572176212 /nfs/dbraw/zinc/17/62/12/572176212.db2.gz KSOZBOZVOOKDEC-SDNWHVSQSA-N 0 2 527.335 2.446 40 10 KECBLN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4OC)C3=O)cc2)s1 ZINC000408534235 572185660 /nfs/dbraw/zinc/18/56/60/572185660.db2.gz PTYNYLDMCQFANR-NTCAYCPXSA-N 0 2 528.572 2.489 40 10 KECBLN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cc(C)ccc4C)C3=O)cc2)nc(OC)n1 ZINC000408534673 572186572 /nfs/dbraw/zinc/18/65/72/572186572.db2.gz WIKKKFGNEWTIEY-QGOAFFKASA-N 0 2 552.569 2.490 40 10 KECBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2Br)n(C)c(=O)n3C)C1=O ZINC000408537227 572193853 /nfs/dbraw/zinc/19/38/53/572193853.db2.gz ZMTAQFZXSSWBOC-ZHACJKMWSA-N 0 2 500.309 2.227 40 10 KECBLN Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408539888 572203853 /nfs/dbraw/zinc/20/38/53/572203853.db2.gz ZUDRZIZAUMCSTD-DTQAZKPQSA-N 0 2 555.389 2.055 40 10 KECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)cc1 ZINC000408885342 1066208397 /nfs/dbraw/zinc/20/83/97/1066208397.db2.gz ZRTCVFJHYQUMMK-NTUHNPAUSA-N 0 2 522.251 2.458 40 10 KECBLN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408952432 1066210638 /nfs/dbraw/zinc/21/06/38/1066210638.db2.gz NUTVQUKBXLDJLB-AWNIVKPZSA-N 0 2 503.261 2.396 40 10 KECBLN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000408956485 1066210969 /nfs/dbraw/zinc/21/09/69/1066210969.db2.gz XKJMWAYWTFCHIB-AWNIVKPZSA-N 0 2 550.261 2.238 40 10 KECBLN COC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408957036 1066211050 /nfs/dbraw/zinc/21/10/50/1066211050.db2.gz ZUBCJUFQWLOANC-WLRTZDKTSA-N 0 2 533.287 2.405 40 10 KECBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968461 1066397675 /nfs/dbraw/zinc/39/76/75/1066397675.db2.gz ZBFMZVAHFXEIPT-VXLYETTFSA-N 0 2 508.512 2.137 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409217580 1066410604 /nfs/dbraw/zinc/41/06/04/1066410604.db2.gz DKWDXCQMJAUBBM-VGOFMYFVSA-N 0 2 533.291 2.287 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCC(N)=O ZINC000409218376 1066410487 /nfs/dbraw/zinc/41/04/87/1066410487.db2.gz IMIDTRXHXDJRCT-MKMNVTDBSA-N 0 2 533.291 2.287 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(N)=O ZINC000409219038 1066410518 /nfs/dbraw/zinc/41/05/18/1066410518.db2.gz IIWKFRXHLVQVJD-MKMNVTDBSA-N 0 2 580.291 2.129 40 10 KECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409219167 1066212951 /nfs/dbraw/zinc/21/29/51/1066212951.db2.gz JXVGAMIILSECJE-AWNIVKPZSA-N 0 2 555.712 2.484 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409219804 1066410507 /nfs/dbraw/zinc/41/05/07/1066410507.db2.gz UZSVISXIRRVXDL-OVCLIPMQSA-N 0 2 518.320 2.387 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409220060 1066410599 /nfs/dbraw/zinc/41/05/99/1066410599.db2.gz TYXJXFWWIXQKNX-OVCLIPMQSA-N 0 2 565.320 2.229 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409220332 1066410549 /nfs/dbraw/zinc/41/05/49/1066410549.db2.gz WZTYOUQYCAFMEI-VGOFMYFVSA-N 0 2 504.293 2.084 40 10 KECBLN NC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br ZINC000409221880 1066409626 /nfs/dbraw/zinc/40/96/26/1066409626.db2.gz BNSKLEAXELBEAX-LFYBBSHMSA-N 0 2 539.136 2.448 40 10 KECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409223679 1066409769 /nfs/dbraw/zinc/40/97/69/1066409769.db2.gz JHEGPLKOECZVER-OVCLIPMQSA-N 0 2 518.320 2.387 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409224031 1066409546 /nfs/dbraw/zinc/40/95/46/1066409546.db2.gz IKECBWILHFCUGX-OVCLIPMQSA-N 0 2 546.330 2.165 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O ZINC000409224327 1066409699 /nfs/dbraw/zinc/40/96/99/1066409699.db2.gz KLHVSKPUHVXCSW-RIYZIHGNSA-N 0 2 535.294 2.220 40 10 KECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(N)=O ZINC000409225532 1066409684 /nfs/dbraw/zinc/40/96/84/1066409684.db2.gz PHXPMTAEJCSIEX-VIZOYTHASA-N 0 2 549.321 2.447 40 10 KECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409225698 1066409641 /nfs/dbraw/zinc/40/96/41/1066409641.db2.gz NUZMDMJMOHXECX-OVCLIPMQSA-N 0 2 565.320 2.229 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409225726 1066409732 /nfs/dbraw/zinc/40/97/32/1066409732.db2.gz OJTKZCAQMUWDHO-OVCLIPMQSA-N 0 2 593.330 2.007 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409226511 1066409610 /nfs/dbraw/zinc/40/96/10/1066409610.db2.gz UBGQWOAVOAKBDJ-VGOFMYFVSA-N 0 2 553.284 2.360 40 10 KECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(N)=O ZINC000409226750 1066213010 /nfs/dbraw/zinc/21/30/10/1066213010.db2.gz SKUSEFVCNCNMJI-WLRTZDKTSA-N 0 2 555.712 2.484 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000409227288 1066409782 /nfs/dbraw/zinc/40/97/82/1066409782.db2.gz XTLJESRMHXMMMW-OVCLIPMQSA-N 0 2 501.879 2.056 40 10 KECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409227769 1066213210 /nfs/dbraw/zinc/21/32/10/1066213210.db2.gz WNHWXVJKOPZVBE-VGOFMYFVSA-N 0 2 580.291 2.129 40 10 KECBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1)N1CCOCC1 ZINC000409238932 1066410470 /nfs/dbraw/zinc/41/04/70/1066410470.db2.gz OOYIMTXIOSRFCA-XDHOZWIPSA-N 0 2 514.332 2.353 40 10 KECBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1)N1CCOCC1 ZINC000409241544 1066410540 /nfs/dbraw/zinc/41/05/40/1066410540.db2.gz YGMDVHLEEVQJLJ-CPNJWEJPSA-N 0 2 514.332 2.353 40 10 KECBLN NC(=O)COc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000409250927 1066410442 /nfs/dbraw/zinc/41/04/42/1066410442.db2.gz NMQWDAXGQWHMOF-MLPAPPSSSA-N 0 2 539.136 2.448 40 10 KECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)c(OC)c1 ZINC000409376440 1066412335 /nfs/dbraw/zinc/41/23/35/1066412335.db2.gz ARURIWXNVKUGRX-GZTJUZNOSA-N 0 2 574.384 2.370 40 10 KECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)cc1 ZINC000409376932 1066412315 /nfs/dbraw/zinc/41/23/15/1066412315.db2.gz CDTOQKHIDDXXFO-LDADJPATSA-N 0 2 544.358 2.362 40 10 KECBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br)N1CCOCC1 ZINC000409378019 1066412405 /nfs/dbraw/zinc/41/24/05/1066412405.db2.gz MPCWWZKDPNGLNP-LICLKQGHSA-N 0 2 532.322 2.492 40 10 KECBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br)N1CCOCC1 ZINC000409379825 1066213681 /nfs/dbraw/zinc/21/36/81/1066213681.db2.gz ZWWXRQBUQZCMCT-CXUHLZMHSA-N 0 2 558.341 2.082 40 10 KECBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br)N1CCOCC1 ZINC000409381341 1066413623 /nfs/dbraw/zinc/41/36/23/1066413623.db2.gz GHYQKALQUWCVQR-SFQUDFHCSA-N 0 2 514.332 2.353 40 10 KECBLN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1Br)N1CCOCC1 ZINC000409382042 1066413082 /nfs/dbraw/zinc/41/30/82/1066413082.db2.gz XJZGTAGHDCFPAM-RVDMUPIBSA-N 0 2 532.322 2.492 40 10 KECBLN O=C(COc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-])N1CCOCC1 ZINC000409398833 1066415772 /nfs/dbraw/zinc/41/57/72/1066415772.db2.gz DFOFTFZUARSKCT-YBEGLDIGSA-N 0 2 531.319 2.056 40 10 KECBLN O=C(COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1 ZINC000409399270 1066213788 /nfs/dbraw/zinc/21/37/88/1066213788.db2.gz HJPMTSIESIHOGF-BOPFTXTBSA-N 0 2 531.319 2.056 40 10 KECBLN NC(=O)COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000409400842 1066416283 /nfs/dbraw/zinc/41/62/83/1066416283.db2.gz UOYCDGKLSXYZCE-SDQBBNPISA-N 0 2 589.127 2.221 40 10 KECBLN