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]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000004214612 552449787 /nfs/dbraw/zinc/44/97/87/552449787.db2.gz ZOCKGBMQLCSHFP-PIXAVGEUSA-N -1 0 723.650 2.462 40 10 world KECBRM C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c(O)c2C3=O)C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@H]12 ZINC000005567878 552505114 /nfs/dbraw/zinc/50/51/14/552505114.db2.gz LOVVVDDAKZKPHZ-JVQTYOSKSA-N -1 0 596.585 2.348 40 10 biogenic,in-vitro KECBRM COc1ccc2c(c1)N(C)/C(=c1/s/c(=C3\C(C)=NN(c4ccc(S(=O)(=O)[O-])cc4Cl)C3=O)n(C)c1=O)S2 ZINC000006821658 552973219 /nfs/dbraw/zinc/97/32/19/552973219.db2.gz STOSJNRFMZNSOL-YLRGQORSSA-N -1 0 579.081 2.237 40 10 KECBRM CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000011616851 553339844 /nfs/dbraw/zinc/33/98/44/553339844.db2.gz ZOCKGBMQLCSHFP-MNYSTUOMSA-N -1 0 723.650 2.462 40 10 KECBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3[N+](=O)[O-])C2=O)ccc1Br ZINC000016282177 553558273 /nfs/dbraw/zinc/55/82/73/553558273.db2.gz BJYJNSCEHOJDTJ-YFHOEESVSA-N -1 0 501.253 2.414 40 10 KECBRM Cc1cccc(NC(=O)CN2C(=O)/C(=C3/SC(=S)N(CCS(=O)(=O)[O-])C3=O)c3ccccc32)c1 ZINC000027019129 553823782 /nfs/dbraw/zinc/82/37/82/553823782.db2.gz KMQIFNSJDMJOKM-VHEBQXMUSA-N -1 0 517.610 2.440 40 10 KECBRM CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000042490720 554296508 /nfs/dbraw/zinc/29/65/08/554296508.db2.gz ZOCKGBMQLCSHFP-PWSBMEFHSA-N -1 0 723.650 2.462 40 10 KECBRM CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000042490722 554296490 /nfs/dbraw/zinc/29/64/90/554296490.db2.gz ZOCKGBMQLCSHFP-XXJLDNAGSA-N -1 0 723.650 2.462 40 10 KECBRM CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000042490724 554296415 /nfs/dbraw/zinc/29/64/15/554296415.db2.gz ZOCKGBMQLCSHFP-PKPHHTRRSA-N -1 0 723.650 2.462 40 10 KECBRM CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049783788 554326263 /nfs/dbraw/zinc/32/62/63/554326263.db2.gz ZOCKGBMQLCSHFP-KQRAQHLDSA-N -1 0 723.650 2.462 40 10 fda KECBRM 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 554394976 /nfs/dbraw/zinc/39/49/76/554394976.db2.gz RPVSYSDUPWBPBY-VLOXRPPESA-N -1 0 508.556 2.478 40 10 KECBRM 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 554394997 /nfs/dbraw/zinc/39/49/97/554394997.db2.gz RPVSYSDUPWBPBY-WLJFKGHSSA-N -1 0 508.556 2.478 40 10 KECBRM NS(=O)(=O)c1cc2c(cc1Cl)N=CN(S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-])S2(=O)=O ZINC000059608935 554411914 /nfs/dbraw/zinc/41/19/14/554411914.db2.gz SZMNKYHNMFFNMB-UHFFFAOYSA-N -1 0 520.781 2.053 40 10 KECBRM CN1C(=O)C(=Cc2cc(I)c([O-])c(I)c2)C(=O)N(C)C1=S ZINC000100221562 554251776 /nfs/dbraw/zinc/25/17/76/554251776.db2.gz OOLAMXMKVHZMCW-UHFFFAOYSA-N -1 0 528.109 2.200 40 10 KECBRM CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccc(S(=O)(=O)[O-])cc2C)N=C1C ZINC000100521004 554409252 /nfs/dbraw/zinc/40/92/52/554409252.db2.gz YAPNEJUHBVDPMW-CBAIGBLSSA-N -1 0 542.664 2.366 40 10 KECBRM CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(C)=NN(c2cccc(S(=O)(=O)[O-])c2)C1=O ZINC000100521011 554409250 /nfs/dbraw/zinc/40/92/50/554409250.db2.gz AICDUGIIZOCRPG-CBAIGBLSSA-N -1 0 558.663 2.066 40 10 KECBRM COC(=O)COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000101677910 554828200 /nfs/dbraw/zinc/82/82/00/554828200.db2.gz CUXRUFOQACICLM-WLRTZDKTSA-N -1 0 580.287 2.247 40 10 KECBRM COC(=O)COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000103843863 571362786 /nfs/dbraw/zinc/36/27/86/571362786.db2.gz ZZURJSYUHGAOGG-WLRTZDKTSA-N -1 0 533.287 2.405 40 10 KECBRM CN1C(=O)C(=Cc2cc(Br)c(OCC(=O)[O-])c(I)c2)C(=O)N(C)C1=S ZINC000103856347 571366245 /nfs/dbraw/zinc/36/62/45/571366245.db2.gz VVMYZRNJQYKUIY-UHFFFAOYSA-N -1 0 539.145 2.116 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000105499560 571406223 /nfs/dbraw/zinc/40/62/23/571406223.db2.gz CEXPEECKYBGLRQ-XQJRBFNUSA-N -1 0 553.553 2.386 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000105499564 571406238 /nfs/dbraw/zinc/40/62/38/571406238.db2.gz CEXPEECKYBGLRQ-RZXXJPOTSA-N -1 0 553.553 2.386 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000105499753 571406305 /nfs/dbraw/zinc/40/63/05/571406305.db2.gz NECDJQKJBASECC-VLOXRPPESA-N -1 0 538.582 2.487 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000105499756 571406329 /nfs/dbraw/zinc/40/63/29/571406329.db2.gz NECDJQKJBASECC-WLJFKGHSSA-N -1 0 538.582 2.487 40 10 KECBRM COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1OCC(=O)N1CCOCC1 ZINC000206826917 571572913 /nfs/dbraw/zinc/57/29/13/571572913.db2.gz OCEHNVVZYAAYTH-GDNBJRDFSA-N -1 0 545.433 2.371 40 10 KECBRM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCOCC3)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408526184 572156867 /nfs/dbraw/zinc/15/68/67/572156867.db2.gz AVPPFRGYMLLLOB-NBVRZTHBSA-N -1 0 518.574 2.218 40 10 KECBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)ccc1Br ZINC000408526291 572157197 /nfs/dbraw/zinc/15/71/97/572157197.db2.gz ARSJGGQWRXBKAW-FMIVXFBMSA-N -1 0 529.307 2.435 40 10 KECBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408529302 572167923 /nfs/dbraw/zinc/16/79/23/572167923.db2.gz HLHZXCCGPNQJIU-FMIVXFBMSA-N -1 0 515.280 2.127 40 10 KECBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4cccc5ccccc54)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408531026 572173969 /nfs/dbraw/zinc/17/39/69/572173969.db2.gz KBYKUVIZQGFTAO-KNTRCKAVSA-N -1 0 526.553 2.446 40 10 KECBRM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)C1=CNc1nn[nH]n1 ZINC000408531136 572174325 /nfs/dbraw/zinc/17/43/25/572174325.db2.gz NHJJJKZOVNTIEK-XNTDXEJSSA-N -1 0 512.368 3.009 40 10 KECBRM Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)C1=O ZINC000408531420 572175594 /nfs/dbraw/zinc/17/55/94/572175594.db2.gz NXVMAINVKAGMFB-SSZFMOIBSA-N -1 0 569.416 2.363 40 10 KECBRM O=c1[nH]c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c(N3CCOCC3)cc2[nH]1 ZINC000408531554 572176208 /nfs/dbraw/zinc/17/62/08/572176208.db2.gz KSOZBOZVOOKDEC-SDNWHVSQSA-N -1 0 527.335 2.446 40 10 KECBRM COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000408535634 572189126 /nfs/dbraw/zinc/18/91/26/572189126.db2.gz ZEVKBNDNUVWSFB-LVZFUZTISA-N -1 0 512.588 2.487 40 10 KECBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2Br)n(C)c(=O)n3C)C1=O ZINC000408537227 572193850 /nfs/dbraw/zinc/19/38/50/572193850.db2.gz ZMTAQFZXSSWBOC-ZHACJKMWSA-N -1 0 500.309 2.227 40 10 KECBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408539888 572203850 /nfs/dbraw/zinc/20/38/50/572203850.db2.gz ZUDRZIZAUMCSTD-DTQAZKPQSA-N -1 0 555.389 2.055 40 10 KECBRM COC(=O)COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692369 1066388169 /nfs/dbraw/zinc/38/81/69/1066388169.db2.gz KZORDPVTTNGCSS-NTUHNPAUSA-N -1 0 528.299 2.256 40 10 KECBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408753659 1066389881 /nfs/dbraw/zinc/38/98/81/1066389881.db2.gz KDXCTEPGVMUFAL-UHFFFAOYSA-N -1 0 542.307 2.125 40 10 KECBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408760700 1066389948 /nfs/dbraw/zinc/38/99/48/1066389948.db2.gz DLOHMBARPMFFOJ-UHFFFAOYSA-N -1 0 540.304 2.273 40 10 KECBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408763568 1066390091 /nfs/dbraw/zinc/39/00/91/1066390091.db2.gz PUASIVRHGMFFCH-UHFFFAOYSA-N -1 0 540.304 2.273 40 10 KECBRM O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2I)cc1 ZINC000408776550 1066390853 /nfs/dbraw/zinc/39/08/53/1066390853.db2.gz PJPUBRPZSRRQOC-UHFFFAOYSA-N -1 0 508.293 2.483 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000408838547 1066208562 /nfs/dbraw/zinc/20/85/62/1066208562.db2.gz XUZQHDRJUSZKBQ-OBVMJLIASA-N -1 0 521.595 2.328 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000408838548 1066208282 /nfs/dbraw/zinc/20/82/82/1066208282.db2.gz XUZQHDRJUSZKBQ-WNOSOOIWSA-N -1 0 521.595 2.328 40 10 KECBRM CCOc1c(I)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1I ZINC000408882691 1066391508 /nfs/dbraw/zinc/39/15/08/1066391508.db2.gz QFJJKHCXUMOMAE-UHFFFAOYSA-N -1 0 512.041 2.044 40 10 KECBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)cc1 ZINC000408885342 1066208382 /nfs/dbraw/zinc/20/83/82/1066208382.db2.gz ZRTCVFJHYQUMMK-NTUHNPAUSA-N -1 0 522.251 2.458 40 10 KECBRM COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408952432 1066210620 /nfs/dbraw/zinc/21/06/20/1066210620.db2.gz NUTVQUKBXLDJLB-AWNIVKPZSA-N -1 0 503.261 2.396 40 10 KECBRM COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000408956485 1066210958 /nfs/dbraw/zinc/21/09/58/1066210958.db2.gz XKJMWAYWTFCHIB-AWNIVKPZSA-N -1 0 550.261 2.238 40 10 KECBRM COC(=O)COc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408957036 1066211037 /nfs/dbraw/zinc/21/10/37/1066211037.db2.gz ZUBCJUFQWLOANC-WLRTZDKTSA-N -1 0 533.287 2.405 40 10 KECBRM CN1C(=O)C(=Cc2cc(I)cc(Br)c2OCC(=O)[O-])C(=O)N(C)C1=S ZINC000408963191 1066396030 /nfs/dbraw/zinc/39/60/30/1066396030.db2.gz ARUKSLVDXOUNCT-UHFFFAOYSA-N -1 0 539.145 2.116 40 10 KECBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968461 1066397659 /nfs/dbraw/zinc/39/76/59/1066397659.db2.gz ZBFMZVAHFXEIPT-VXLYETTFSA-N -1 0 508.512 2.137 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000408980158 1066397815 /nfs/dbraw/zinc/39/78/15/1066397815.db2.gz DYLQIQMINSEEEH-JRXNCPAPSA-N -1 0 521.595 2.328 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000408980159 1066397612 /nfs/dbraw/zinc/39/76/12/1066397612.db2.gz DYLQIQMINSEEEH-ZBXXMNEPSA-N -1 0 521.595 2.328 40 10 KECBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 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