smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(=Cc1ccccc1)C=[NH+]n1cnnc1N=NC=CCc1ccccc1 ZINC000036046989 518370669 /nfs/dbraw/zinc/37/06/69/518370669.db2.gz MCOBYYTXIFWZMI-QMDDAROGSA-N 1 2 342.406 3.937 40 30 EHEBLO C=CCn1cc(C[N@H+](Cc2ccccc2)Cc2ccncc2)c(C)n1 ZINC000013989262 519277953 /nfs/dbraw/zinc/27/79/53/519277953.db2.gz YUDRSJJIHJUSPA-UHFFFAOYSA-N 1 2 332.451 3.975 40 30 EHEBLO C=CCn1cc(C[N@@H+](Cc2ccccc2)Cc2ccncc2)c(C)n1 ZINC000013989262 519277962 /nfs/dbraw/zinc/27/79/62/519277962.db2.gz YUDRSJJIHJUSPA-UHFFFAOYSA-N 1 2 332.451 3.975 40 30 EHEBLO CC(C)NC(=O)OCC[NH+]=C1c2ccccc2CCc2ccccc21 ZINC000001643732 563398842 /nfs/dbraw/zinc/39/88/42/563398842.db2.gz RCIFFPDFCCUSJX-UHFFFAOYSA-N 1 2 336.435 3.757 40 30 EHEBLO CCCCCCCCCCCCCC[N@@H+]1COCC1(CO)CO ZINC000104365015 204106585 /nfs/dbraw/zinc/10/65/85/204106585.db2.gz QEBUHZKDGLLSFT-UHFFFAOYSA-N 1 2 329.525 3.701 40 30 EHEBLO CCCCCCCCCCCCCC[N@H+]1COCC1(CO)CO ZINC000104365015 204106587 /nfs/dbraw/zinc/10/65/87/204106587.db2.gz QEBUHZKDGLLSFT-UHFFFAOYSA-N 1 2 329.525 3.701 40 30 EHEBLO COc1cc(N[NH+]=C(C)c2ccc(N)cc2)nc(-c2ccccc2)n1 ZINC000005003452 564005670 /nfs/dbraw/zinc/00/56/70/564005670.db2.gz IJEGQNJDNKLMFC-YDZHTSKRSA-N 1 2 333.395 3.571 40 30 EHEBLO Cc1cc(Cl)c(O)c(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000022248216 202082173 /nfs/dbraw/zinc/08/21/73/202082173.db2.gz FZGBXUIKFUPPPY-CIAFOILYSA-N 1 2 344.842 3.937 40 30 EHEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)c(F)c2)cc1 ZINC000409096485 564009842 /nfs/dbraw/zinc/00/98/42/564009842.db2.gz DLRSEXXJWXNBRQ-XDHOZWIPSA-N 1 2 328.347 3.780 40 30 EHEBLO Fc1ccccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013154653 563691693 /nfs/dbraw/zinc/69/16/93/563691693.db2.gz FPJCKCMLPYYNAN-BKUYFWCQSA-N 1 2 331.822 3.631 40 30 EHEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000408914949 564008033 /nfs/dbraw/zinc/00/80/33/564008033.db2.gz ZWNGITPKFUWEME-UYRXBGFRSA-N 1 2 342.399 3.896 40 30 EHEBLO CC/[NH+]=C1/Sc2nc3c(C)cc(C)cc3cc2CN1CCOC ZINC000004858692 564005406 /nfs/dbraw/zinc/00/54/06/564005406.db2.gz GCPRCOKJXGDXLR-VHEBQXMUSA-N 1 2 329.469 3.782 40 30 EHEBLO Nc1c(C(=[NH2+])Nc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1 ZINC000020799536 202055117 /nfs/dbraw/zinc/05/51/17/202055117.db2.gz SOETVJGIEUTISI-UHFFFAOYSA-N 1 2 345.328 3.510 40 30 EHEBLO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SC(C)C)[nH]2)cc1 ZINC000005927760 563554201 /nfs/dbraw/zinc/55/42/01/563554201.db2.gz WDLNIASYNJEDRN-GZTJUZNOSA-N 1 2 332.477 3.597 40 30 EHEBLO COc1ccccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013114005 563688434 /nfs/dbraw/zinc/68/84/34/563688434.db2.gz XTUYRHZGUBVRJJ-STZFKDTASA-N 1 2 343.858 3.500 40 30 EHEBLO Fc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019771342 202020021 /nfs/dbraw/zinc/02/00/21/202020021.db2.gz AJSRKARIJFFVLH-BKUYFWCQSA-N 1 2 331.822 3.631 40 30 EHEBLO CCN(CC)c1ccc(C=[NH+]Nc2nncc3ccccc32)c(O)c1 ZINC000006287671 520882566 /nfs/dbraw/zinc/88/25/66/520882566.db2.gz JZGOVBKOTYPSCT-FYJGNVAPSA-N 1 2 335.411 3.628 40 30 EHEBLO C=CC[N@@H+]1[C@@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2 ZINC000019558159 212042546 /nfs/dbraw/zinc/04/25/46/212042546.db2.gz PTUMBEICHPMIGK-BEFAXECRSA-N 1 2 346.434 3.653 40 30 EHEBLO C=CC[N@H+]1[C@@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2 ZINC000019558159 212042548 /nfs/dbraw/zinc/04/25/48/212042548.db2.gz PTUMBEICHPMIGK-BEFAXECRSA-N 1 2 346.434 3.653 40 30 EHEBLO C=C(C)COc1ccccc1C[N@H+](C)Cc1[nH]nc2c1CCCC2 ZINC000012143734 518621607 /nfs/dbraw/zinc/62/16/07/518621607.db2.gz ACVJKKFUAKHMET-UHFFFAOYSA-N 1 2 325.456 3.875 40 30 EHEBLO C=C(C)COc1ccccc1C[N@@H+](C)Cc1[nH]nc2c1CCCC2 ZINC000012143734 518621615 /nfs/dbraw/zinc/62/16/15/518621615.db2.gz ACVJKKFUAKHMET-UHFFFAOYSA-N 1 2 325.456 3.875 40 30 EHEBLO CC(N=Nc1nncc2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000006210366 563561272 /nfs/dbraw/zinc/56/12/72/563561272.db2.gz KTIFVAXAKJXHBR-HYARGMPZSA-N 1 2 328.379 3.652 40 30 EHEBLO N#Cc1cccc(Nc2cc(C3CC3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000328981269 564137525 /nfs/dbraw/zinc/13/75/25/564137525.db2.gz GTWSUEYJHRGQOQ-UHFFFAOYSA-N 1 2 333.439 3.558 40 30 EHEBLO C=CCc1cc(C(=O)NCc2ccccc2-n2cc[nH+]c2)ccc1OC ZINC000022515406 212303256 /nfs/dbraw/zinc/30/32/56/212303256.db2.gz LSBVUYWJFSRCSD-UHFFFAOYSA-N 1 2 347.418 3.539 40 30 EHEBLO Oc1ccc(/C=[NH+]\C2CCCCC2)cc1I ZINC000408904094 564007895 /nfs/dbraw/zinc/00/78/95/564007895.db2.gz DOTFSVHBQCTYGV-DHDCSXOGSA-N 1 2 329.181 3.748 40 30 EHEBLO O=[N+]([O-])c1cccc(CO/[NH+]=C/c2ccc(N3CCCC3)cc2F)c1 ZINC000408594123 257895010 /nfs/dbraw/zinc/89/50/10/257895010.db2.gz SJVSMQCPLPKJLX-UDWIEESQSA-N 1 2 343.358 3.885 40 30 EHEBLO Cc1cc(N[NH+]=Cc2ccc(N(C)C)cc2)nc(-c2ccccc2O)n1 ZINC000005002986 210356939 /nfs/dbraw/zinc/35/69/39/210356939.db2.gz DFRZEUBZUUBNOZ-FYJGNVAPSA-N 1 2 347.422 3.670 40 30 EHEBLO Fc1cc(/C=[NH+]\NC(=S)Nc2ccccc2)ccc1N1CCCC1 ZINC000409102941 564009969 /nfs/dbraw/zinc/00/99/69/564009969.db2.gz WUTMYWPAPXMGPV-MOSHPQCFSA-N 1 2 342.443 3.746 40 30 EHEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225888937 242071284 /nfs/dbraw/zinc/07/12/84/242071284.db2.gz MDLGITWRLCODCX-UHFFFAOYSA-N 1 2 343.843 3.528 40 30 EHEBLO CC(C)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)[nH+]1 ZINC000329070957 564137660 /nfs/dbraw/zinc/13/76/60/564137660.db2.gz ZMFGGFRERXXHPN-UHFFFAOYSA-N 1 2 347.397 3.562 40 30 EHEBLO COc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000012481842 211392446 /nfs/dbraw/zinc/39/24/46/211392446.db2.gz XLSVIBMMSWWCPK-KGENOOAVSA-N 1 2 343.858 3.500 40 30 EHEBLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1 ZINC000219852826 564035494 /nfs/dbraw/zinc/03/54/94/564035494.db2.gz XCSQBANKGAXOFG-UHFFFAOYSA-N 1 2 333.435 3.916 40 30 EHEBLO C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCCN(c3cccc[nH+]3)CC1)C2 ZINC000019460733 212030119 /nfs/dbraw/zinc/03/01/19/212030119.db2.gz BUDOJGMQMYTKOY-DYESRHJHSA-N 1 2 339.483 3.503 40 30 EHEBLO CC(=O)Nc1ccc(Nc2cc(C3CC3)[nH+]c(NC(C)C)n2)cc1 ZINC000328959347 564070951 /nfs/dbraw/zinc/07/09/51/564070951.db2.gz ATJZFECXRKLHMG-UHFFFAOYSA-N 1 2 325.416 3.948 40 30 EHEBLO COc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000245232558 564124145 /nfs/dbraw/zinc/12/41/45/564124145.db2.gz XLSVIBMMSWWCPK-UHFFFAOYSA-N 1 2 343.858 3.500 40 30 EHEBLO CCOc1cccc(/C=[NH+]/CCCNc2ccc([N+](=O)[O-])cc2)c1O ZINC000005610761 521315131 /nfs/dbraw/zinc/31/51/31/521315131.db2.gz IHWJDLSYBISBRL-CPNJWEJPSA-N 1 2 343.383 3.620 40 30 EHEBLO OCCC/[NH+]=C/c1cn(-c2ccccc2)nc1-c1ccccc1Cl ZINC000027986978 527532215 /nfs/dbraw/zinc/53/22/15/527532215.db2.gz FUUFNZOICKEZJT-FYJGNVAPSA-N 1 2 339.826 3.994 40 30 EHEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/OCc2ccccc2C#N)cc1 ZINC000408597153 563495185 /nfs/dbraw/zinc/49/51/85/563495185.db2.gz XNZKMROFCJBXJB-HZHRSRAPSA-N 1 2 344.418 3.966 40 30 EHEBLO C=CCc1cc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)ccc1OC ZINC000020453603 519127321 /nfs/dbraw/zinc/12/73/21/519127321.db2.gz POLBRPLRZGRIRK-UHFFFAOYSA-N 1 2 347.418 3.539 40 30 EHEBLO C/C(=N/N1CC[NH+](Cc2ccccc2Cl)CC1)c1ccccc1O ZINC000006492645 564025205 /nfs/dbraw/zinc/02/52/05/564025205.db2.gz USDAOGBMSFWGHD-QNGOZBTKSA-N 1 2 343.858 3.587 40 30 EHEBLO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1cccs1 ZINC000019594639 212050499 /nfs/dbraw/zinc/05/04/99/212050499.db2.gz DOKXYVMWKDJGCW-XMHGGMMESA-N 1 2 333.888 3.943 40 30 EHEBLO C[NH+](C)c1ccc(-n2cccc2C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408950897 564008205 /nfs/dbraw/zinc/00/82/05/564008205.db2.gz GRNSEVPSEMQLJV-XSFVSMFZSA-N 1 2 349.394 3.898 40 30 EHEBLO CC[NH+](CC)CN1c2ccccc2/C(=N/c2ccc(F)cc2)C1=O ZINC000019202065 212004286 /nfs/dbraw/zinc/00/42/86/212004286.db2.gz PIXWVPKEPZFQRX-UZYVYHOESA-N 1 2 325.387 3.592 40 30 EHEBLO CN(C)c1ccc(/C=[NH+]/NC(=S)Nc2ccccc2)c(Cl)c1 ZINC000005422948 563532301 /nfs/dbraw/zinc/53/23/01/563532301.db2.gz JZRYRWBQAUVTNO-WOJGMQOQSA-N 1 2 332.860 3.727 40 30 EHEBLO CN(C)c1ccc(/C=[NH+]\NC(=S)Nc2ccccc2)c(Cl)c1 ZINC000016955204 563826745 /nfs/dbraw/zinc/82/67/45/563826745.db2.gz JZRYRWBQAUVTNO-WQRHYEAKSA-N 1 2 332.860 3.727 40 30 EHEBLO COc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019848773 212076517 /nfs/dbraw/zinc/07/65/17/212076517.db2.gz XLSVIBMMSWWCPK-STZFKDTASA-N 1 2 343.858 3.500 40 30 EHEBLO O=[N+]([O-])c1ccccc1/C=C/C=[NH+]/c1ccc(N2CCOCC2)cc1 ZINC000003118204 527396438 /nfs/dbraw/zinc/39/64/38/527396438.db2.gz DPPGZVDGRVFVAJ-YWYWFQEUSA-N 1 2 337.379 3.847 40 30 EHEBLO Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1Cc1[nH+]ccn1C ZINC000225886851 242072143 /nfs/dbraw/zinc/07/21/43/242072143.db2.gz PNNYFHNTCYYVGX-UHFFFAOYSA-N 1 2 349.438 3.948 40 30 EHEBLO FC(F)(F)c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)o2)cc1 ZINC000408933683 564008113 /nfs/dbraw/zinc/00/81/13/564008113.db2.gz JZFPQAPDPFNQRO-JAIQZWGSSA-N 1 2 339.317 3.581 40 30 EHEBLO CC/[NH+]=C1/Sc2nc3ccc(OCC)cc3cc2CN1CCOC ZINC000013858313 564020708 /nfs/dbraw/zinc/02/07/08/564020708.db2.gz DZMLPDDVCIASFM-VHEBQXMUSA-N 1 2 345.468 3.564 40 30 EHEBLO O=C(/N=C1\[NH+]=C2N=CC=CN2Cc2ccccc21)c1ccc(Cl)cc1 ZINC000013307061 564136213 /nfs/dbraw/zinc/13/62/13/564136213.db2.gz ONOLVSICWQAGKU-XLNRJJMWSA-N 1 2 348.793 3.697 40 30 EHEBLO C(=[NH+]Nc1ccc2ccccc2n1)c1ccc(N2CCOCC2)cc1 ZINC000020985969 212195139 /nfs/dbraw/zinc/19/51/39/212195139.db2.gz INLAJRZOFCYWSX-RCCKNPSSSA-N 1 2 332.407 3.517 40 30 EHEBLO N#Cc1ccccc1Nc1cc(C2CC2)[nH+]c(NC2CCCCC2)n1 ZINC000328966594 564137504 /nfs/dbraw/zinc/13/75/04/564137504.db2.gz CMVUQDYBFRRNPC-UHFFFAOYSA-N 1 2 333.439 3.558 40 30 EHEBLO Clc1cccc(-c2csc(NC3=[NH+]CCCN3)n2)c1Cl ZINC000255189241 564053931 /nfs/dbraw/zinc/05/39/31/564053931.db2.gz OQAAZXSRJWTNAN-UHFFFAOYSA-N 1 2 327.240 3.687 40 30 EHEBLO CC[NH+](CC)c1ccc(NN=C(C(C)=O)C(=O)c2ccccc2)cc1 ZINC000016678532 520912324 /nfs/dbraw/zinc/91/23/24/520912324.db2.gz XPVJRSPSULGJTP-ZBJSNUHESA-N 1 2 337.423 3.773 40 30 EHEBLO C=CCn1c(-c2ccccc2)nn(C[NH+]2CCC(C)CC2)c1=S ZINC000000209408 564012192 /nfs/dbraw/zinc/01/21/92/564012192.db2.gz WPFZOEAJYYWALL-UHFFFAOYSA-N 1 2 328.485 3.956 40 30 EHEBLO Cc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000016739382 563821878 /nfs/dbraw/zinc/82/18/78/563821878.db2.gz PQWLYSBPFYMUTB-STZFKDTASA-N 1 2 327.859 3.800 40 30 EHEBLO CC[NH+](CC)c1ccc(NN=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016678531 563820610 /nfs/dbraw/zinc/82/06/10/563820610.db2.gz PNLPXRDFYHVRNZ-DYTRJAOYSA-N 1 2 337.383 3.781 40 30 EHEBLO Cc1cc(Cl)cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000022248212 212286253 /nfs/dbraw/zinc/28/62/53/212286253.db2.gz PCQWYDYKUTUKON-CIAFOILYSA-N 1 2 344.842 3.937 40 30 EHEBLO C=CCOc1ccc(NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000030940606 519039587 /nfs/dbraw/zinc/03/95/87/519039587.db2.gz WXTATUBFUNADPF-UHFFFAOYSA-N 1 2 333.391 3.749 40 30 EHEBLO FC(F)(F)c1ccccc1N[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000005163453 564005852 /nfs/dbraw/zinc/00/58/52/564005852.db2.gz BHPJGILETMCGSQ-LPYMAVHISA-N 1 2 349.356 3.988 40 30 EHEBLO CNc1nc(Nc2ccc(NC(C)=O)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329049032 564071907 /nfs/dbraw/zinc/07/19/07/564071907.db2.gz UMHAYYSXWZMJMP-UHFFFAOYSA-N 1 2 333.395 3.959 40 30 EHEBLO Cc1[nH]n(-c2ccccc2)c(=S)c1C(=[NH+]N(C)C)c1ccccc1 ZINC000016249403 563806835 /nfs/dbraw/zinc/80/68/35/563806835.db2.gz DTNAPESWFNUDTI-UZYVYHOESA-N 1 2 336.464 3.783 40 30 EHEBLO Cc1cc(N2CCCCC2)ccc1C=[NH+]Nc1ccc([N+](=O)[O-])cn1 ZINC000408914747 564008031 /nfs/dbraw/zinc/00/80/31/564008031.db2.gz YUXIXEXKJPBALV-NDENLUEZSA-N 1 2 339.399 3.735 40 30 EHEBLO C=CC[N@H+]1[C@@H]2CC[C@H]1Cc1c2cnc2cc(-c3ccc(OC)cc3)nn21 ZINC000019558156 212042748 /nfs/dbraw/zinc/04/27/48/212042748.db2.gz PTUMBEICHPMIGK-HNAYVOBHSA-N 1 2 346.434 3.653 40 30 EHEBLO C=CC[N@@H+]1[C@@H]2CC[C@H]1Cc1c2cnc2cc(-c3ccc(OC)cc3)nn21 ZINC000019558156 212042752 /nfs/dbraw/zinc/04/27/52/212042752.db2.gz PTUMBEICHPMIGK-HNAYVOBHSA-N 1 2 346.434 3.653 40 30 EHEBLO Oc1ccc(Cl)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000022241473 212284942 /nfs/dbraw/zinc/28/49/42/212284942.db2.gz DBFTUYUCIGOVJL-UDWIEESQSA-N 1 2 330.815 3.628 40 30 EHEBLO C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCCN(c3cccc[nH+]3)CC1)C2 ZINC000019460735 212029673 /nfs/dbraw/zinc/02/96/73/212029673.db2.gz BUDOJGMQMYTKOY-UWJYYQICSA-N 1 2 339.483 3.503 40 30 EHEBLO CCc1cc2c(ncnc2N[NH+]=Cc2ccc(N(C)C)cc2)s1 ZINC000005586086 563541500 /nfs/dbraw/zinc/54/15/00/563541500.db2.gz WVBFEWBKWKGGPE-KEBDBYFISA-N 1 2 325.441 3.766 40 30 EHEBLO C=CCOc1cccc(NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)c1 ZINC000030940788 519056272 /nfs/dbraw/zinc/05/62/72/519056272.db2.gz MOSJILORYHLDSU-UHFFFAOYSA-N 1 2 333.391 3.749 40 30 EHEBLO CC(C)(C)Nc1nc(Nc2cccc(F)c2C#N)cc(C2CC2)[nH+]1 ZINC000329023588 564137575 /nfs/dbraw/zinc/13/75/75/564137575.db2.gz OVFYYOCGOZLLPI-UHFFFAOYSA-N 1 2 325.391 3.741 40 30 EHEBLO