smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N@H+](C)CN1c2ccccc2/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000016638695 556619382 /nfs/dbraw/zinc/61/93/82/556619382.db2.gz OOBBDHNMDWCWLN-WNAAXNPUSA-N 1 1 431.540 3.641 40 30 IHEBMO CCCC[N@@H+](C)CN1c2ccccc2/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000016638695 556619385 /nfs/dbraw/zinc/61/93/85/556619385.db2.gz OOBBDHNMDWCWLN-WNAAXNPUSA-N 1 1 431.540 3.641 40 30 IHEBMO COc1cc2c(cc1OC)C[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)CC2 ZINC000012885196 523033372 /nfs/dbraw/zinc/03/33/72/523033372.db2.gz RVNNKVFSKICXBT-BDPZPKHOSA-N 1 1 441.568 3.589 40 30 IHEBMO C(=[NH+]/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000101859349 568860031 /nfs/dbraw/zinc/86/00/31/568860031.db2.gz TZECJAGSVQFBTH-JTOFFIFKSA-N 1 1 429.568 3.653 40 30 IHEBMO C#CCOc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@H](O)c3ccc(C)cn3)CC2)c1 ZINC000072340728 518330696 /nfs/dbraw/zinc/33/06/96/518330696.db2.gz LJARGDOHDLXOIC-MHZLTWQESA-N 1 1 445.538 3.945 40 30 IHEBMO COc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1cccc(Nc3ncc(C#N)s3)n1)OCO2 ZINC000585294712 569584426 /nfs/dbraw/zinc/58/44/26/569584426.db2.gz UIZZOTJRGBYJQS-QGZVFWFLSA-N 1 1 435.509 4.228 40 30 IHEBMO COc1cc2c(cc1C[N@H+]1CCC[C@@H]1c1cccc(Nc3ncc(C#N)s3)n1)OCO2 ZINC000585294712 569584427 /nfs/dbraw/zinc/58/44/27/569584427.db2.gz UIZZOTJRGBYJQS-QGZVFWFLSA-N 1 1 435.509 4.228 40 30 IHEBMO C#CCOc1ccc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OCC ZINC000057760523 518326385 /nfs/dbraw/zinc/32/63/85/518326385.db2.gz SFHMEWJVAMIJOD-NRFANRHFSA-N 1 1 444.535 3.622 40 30 IHEBMO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC1=NC(=O)C[C@H](C(=O)Nc2ccccc2)S1 ZINC000015974239 557468444 /nfs/dbraw/zinc/46/84/44/557468444.db2.gz LXJDVBHBNQEQDG-ZXIYHMPISA-N 1 1 435.553 3.758 40 30 IHEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2ccncc2)C1 ZINC000019015906 568853149 /nfs/dbraw/zinc/85/31/49/568853149.db2.gz SZAFFVBEDUZPCS-SANMLTNESA-N 1 1 427.552 3.666 40 30 IHEBMO Cc1nc2sccn2c1C[N@H+]1CCC[C@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585293866 569584811 /nfs/dbraw/zinc/58/48/11/569584811.db2.gz BGALOOMRZXTOSC-HNNXBMFYSA-N 1 1 435.582 4.551 40 30 IHEBMO Cn1cc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2cc(F)ccc21 ZINC000585293817 569585076 /nfs/dbraw/zinc/58/50/76/569585076.db2.gz MJQVVRFZZNPMFL-QHCPKHFHSA-N 1 1 427.487 4.455 40 30 IHEBMO Cn1cc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2cc(F)ccc21 ZINC000585293817 569585077 /nfs/dbraw/zinc/58/50/77/569585077.db2.gz MJQVVRFZZNPMFL-QHCPKHFHSA-N 1 1 427.487 4.455 40 30 IHEBMO C#CCOc1ccc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OCC ZINC000057760557 518323042 /nfs/dbraw/zinc/32/30/42/518323042.db2.gz FMBQEBZNIJZUHG-HXUWFJFHSA-N 1 1 444.535 3.622 40 30 IHEBMO COc1cc2c(cc1OC)C[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)CC2 ZINC000008791009 568877853 /nfs/dbraw/zinc/87/78/53/568877853.db2.gz RVNNKVFSKICXBT-HTXUQQRWSA-N 1 1 441.568 3.589 40 30 IHEBMO CCCCn1cc(C[N@@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1 ZINC000585294475 569583825 /nfs/dbraw/zinc/58/38/25/569583825.db2.gz RUYZAIFTQFLPMD-HSZRJFAPSA-N 1 1 430.560 4.519 40 30 IHEBMO CCCCn1cc(C[N@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1 ZINC000585294475 569583826 /nfs/dbraw/zinc/58/38/26/569583826.db2.gz RUYZAIFTQFLPMD-HSZRJFAPSA-N 1 1 430.560 4.519 40 30 IHEBMO C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@@H](O)c3nccs3)CC2)cc1OC ZINC000057744248 518326768 /nfs/dbraw/zinc/32/67/68/518326768.db2.gz DUQFWWYNQACKRN-XMMPIXPASA-N 1 1 449.576 3.568 40 30 IHEBMO C=CCc1cc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1O ZINC000072393156 568783431 /nfs/dbraw/zinc/78/34/31/568783431.db2.gz NLYSCFYZHOQTDK-FQEVSTJZSA-N 1 1 432.524 3.654 40 30 IHEBMO C[NH+]=C(Nc1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100567292 557115061 /nfs/dbraw/zinc/11/50/61/557115061.db2.gz LFEWVTHYOLYIOA-INIZCTEOSA-N 1 1 448.342 3.730 40 30 IHEBMO C=CCc1cc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1O ZINC000072392997 568783462 /nfs/dbraw/zinc/78/34/62/568783462.db2.gz ZCECXXBEQBZPOR-HXUWFJFHSA-N 1 1 432.524 3.654 40 30 IHEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2cccnc2)C1 ZINC000019015892 568852995 /nfs/dbraw/zinc/85/29/95/568852995.db2.gz ZFTITVPOXBJUKH-AREMUKBSSA-N 1 1 427.552 3.666 40 30 IHEBMO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508480 556540093 /nfs/dbraw/zinc/54/00/93/556540093.db2.gz PKKGOHXQSNKSMX-NJOYMBDGSA-N 1 1 437.631 3.633 40 30 IHEBMO CCCCn1cc(C[N@@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1 ZINC000585294480 569583805 /nfs/dbraw/zinc/58/38/05/569583805.db2.gz RUYZAIFTQFLPMD-QHCPKHFHSA-N 1 1 430.560 4.519 40 30 IHEBMO CCCCn1cc(C[N@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1 ZINC000585294480 569583806 /nfs/dbraw/zinc/58/38/06/569583806.db2.gz RUYZAIFTQFLPMD-QHCPKHFHSA-N 1 1 430.560 4.519 40 30 IHEBMO C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C(=O)NC1=S ZINC000408903381 556885795 /nfs/dbraw/zinc/88/57/95/556885795.db2.gz SFLCKEKZEFXIOR-RCCKNPSSSA-N 1 1 436.581 3.753 40 30 IHEBMO C#CCOc1ccc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OCC ZINC000057760532 518322989 /nfs/dbraw/zinc/32/29/89/518322989.db2.gz ZPKPGNKHUHJHBA-OAQYLSRUSA-N 1 1 444.535 3.622 40 30 IHEBMO [NH2+]=C1C=C(NC(=O)c2ccccc2)/C(=N/C(=O)c2ccccc2)C=C1NC(=O)c1ccccc1 ZINC000100368802 557259259 /nfs/dbraw/zinc/25/92/59/557259259.db2.gz KQYBDTAFARUNIV-GMXBGVJTSA-N 1 1 448.482 3.929 40 30 IHEBMO Cc1nc2sccn2c1C[N@H+]1CCC[C@@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585293869 569584808 /nfs/dbraw/zinc/58/48/08/569584808.db2.gz BGALOOMRZXTOSC-OAHLLOKOSA-N 1 1 435.582 4.551 40 30 IHEBMO C#CCOc1ccc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OCC ZINC000057760542 518326470 /nfs/dbraw/zinc/32/64/70/518326470.db2.gz FMBQEBZNIJZUHG-FQEVSTJZSA-N 1 1 444.535 3.622 40 30 IHEBMO C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918651 557493324 /nfs/dbraw/zinc/49/33/24/557493324.db2.gz GVQQNLKRJFAPTL-JATIRBJXSA-O 1 1 425.593 3.814 40 30 IHEBMO CSc1ncc(C[NH+]2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)cn1 ZINC000585293762 568633024 /nfs/dbraw/zinc/63/30/24/568633024.db2.gz ADBXPMMTSYYZSQ-UHFFFAOYSA-N 1 1 432.557 3.687 40 30 IHEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2ccncc2)C1 ZINC000019015904 568853378 /nfs/dbraw/zinc/85/33/78/568853378.db2.gz SZAFFVBEDUZPCS-AREMUKBSSA-N 1 1 427.552 3.666 40 30 IHEBMO C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@H](O)c3nccs3)CC2)cc1OC ZINC000057744242 518325814 /nfs/dbraw/zinc/32/58/14/518325814.db2.gz DUQFWWYNQACKRN-DEOSSOPVSA-N 1 1 449.576 3.568 40 30 IHEBMO C#CCOc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@@H](O)c3ccccn3)CC2)c1 ZINC000072340722 518331893 /nfs/dbraw/zinc/33/18/93/518331893.db2.gz APAMVTQJMPCJTF-AREMUKBSSA-N 1 1 431.511 3.637 40 30 IHEBMO C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@H+](Cc2cnn(C)c2C)C1 ZINC000019553632 568854469 /nfs/dbraw/zinc/85/44/69/568854469.db2.gz MLEVNBJEBUETST-HHHXNRCGSA-N 1 1 443.595 3.918 40 30 IHEBMO CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)nnc1-c1ccccc1 ZINC000408580533 569286246 /nfs/dbraw/zinc/28/62/46/569286246.db2.gz CEWNWBGQDXBFMJ-UHFFFAOYSA-N 1 1 438.582 3.617 40 30 IHEBMO CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)nnc1-c1ccccc1 ZINC000408580533 569286248 /nfs/dbraw/zinc/28/62/48/569286248.db2.gz CEWNWBGQDXBFMJ-UHFFFAOYSA-N 1 1 438.582 3.617 40 30 IHEBMO C#CCOc1ccc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OCC ZINC000057760529 518326541 /nfs/dbraw/zinc/32/65/41/518326541.db2.gz ZPKPGNKHUHJHBA-NRFANRHFSA-N 1 1 444.535 3.622 40 30 IHEBMO C(=[NH+]/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000034871617 518375584 /nfs/dbraw/zinc/37/55/84/518375584.db2.gz TZECJAGSVQFBTH-OPBFXPICSA-N 1 1 429.568 3.653 40 30 IHEBMO CCCCCCCCOC[C@H](O)C[NH2+]CCNC[C@H](O)COCCCCCCCC ZINC000104060134 557319832 /nfs/dbraw/zinc/31/98/32/557319832.db2.gz WAGUBPYJMQFXDY-PSWAGMNNSA-N 1 1 432.690 3.642 40 30 IHEBMO C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@H+](Cc2cnn(C)c2C)C1 ZINC000019553629 568854689 /nfs/dbraw/zinc/85/46/89/568854689.db2.gz MLEVNBJEBUETST-MHZLTWQESA-N 1 1 443.595 3.918 40 30 IHEBMO C#CCOc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@H](O)c3cccnc3)CC2)c1 ZINC000072340665 518330751 /nfs/dbraw/zinc/33/07/51/518330751.db2.gz OZLWLPZQYWRHIF-AREMUKBSSA-N 1 1 431.511 3.637 40 30 IHEBMO C[NH+]=C(Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000000852420 556721931 /nfs/dbraw/zinc/72/19/31/556721931.db2.gz LFEWVTHYOLYIOA-MRXNPFEDSA-N 1 1 448.342 3.730 40 30 IHEBMO C#CCOc1ccc(C[NH+]2CCN(c3c(F)cccc3[C@H](O)c3cccnc3)CC2)cc1 ZINC000019014253 568853626 /nfs/dbraw/zinc/85/36/26/568853626.db2.gz APSYRRXIRCISBU-AREMUKBSSA-N 1 1 431.511 3.637 40 30 IHEBMO C#CCOc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Br ZINC000033739500 569246384 /nfs/dbraw/zinc/24/63/84/569246384.db2.gz HCVMBISOUGHMBD-UHFFFAOYSA-N 1 1 429.383 3.954 40 30 IHEBMO CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014543796 557340840 /nfs/dbraw/zinc/34/08/40/557340840.db2.gz XSXNMDYPHURREZ-HIXSDJFHSA-N 1 1 445.361 3.555 40 30 IHEBMO Cc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)Nc3cccc(C#N)c3)n2)c1 ZINC000015675889 560095608 /nfs/dbraw/zinc/09/56/08/560095608.db2.gz AUQIDCMAKQHBDY-FQEVSTJZSA-N 1 1 425.452 3.971 40 30 biogenic,in-vitro IHEBMO C=CCc1cc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc(OC)c1O ZINC000072392996 568783423 /nfs/dbraw/zinc/78/34/23/568783423.db2.gz ZCECXXBEQBZPOR-FQEVSTJZSA-N 1 1 432.524 3.654 40 30 IHEBMO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2ccccn2)C1 ZINC000019015884 568852944 /nfs/dbraw/zinc/85/29/44/568852944.db2.gz HUHSTPACDFNLOU-AREMUKBSSA-N 1 1 427.552 3.666 40 30 IHEBMO C#CCOc1ccccc1C[NH+]1CCN(c2c(F)cccc2[C@H](O)c2cccnc2)CC1 ZINC000072340667 518333984 /nfs/dbraw/zinc/33/39/84/518333984.db2.gz WUHQBFYIFXQFLQ-AREMUKBSSA-N 1 1 431.511 3.637 40 30 IHEBMO C#CCOc1ccccc1C[NH+]1CCN(c2c(F)cccc2[C@@H](O)c2cccnc2)CC1 ZINC000072340668 518333677 /nfs/dbraw/zinc/33/36/77/518333677.db2.gz WUHQBFYIFXQFLQ-SANMLTNESA-N 1 1 431.511 3.637 40 30 IHEBMO CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@@H+](Cc3cccc(C#N)c3)C2)cc1 ZINC000020503532 519707960 /nfs/dbraw/zinc/70/79/60/519707960.db2.gz ZJAQKSXUMXZEFE-JTHBVZDNSA-N 1 1 438.531 3.965 40 30 biogenic,in-vitro IHEBMO C=CCc1cc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OC)c1O ZINC000072393157 568783443 /nfs/dbraw/zinc/78/34/43/568783443.db2.gz NLYSCFYZHOQTDK-HXUWFJFHSA-N 1 1 432.524 3.654 40 30 IHEBMO C#CCOc1ccc(Br)cc1C(=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033761785 569246623 /nfs/dbraw/zinc/24/66/23/569246623.db2.gz BAPLZFVKDLXYDW-UHFFFAOYSA-N 1 1 429.383 3.954 40 30 IHEBMO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508478 556540148 /nfs/dbraw/zinc/54/01/48/556540148.db2.gz PKKGOHXQSNKSMX-YTCPRFGJSA-N 1 1 437.631 3.633 40 30 IHEBMO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC1=NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1 ZINC000015974238 557468425 /nfs/dbraw/zinc/46/84/25/557468425.db2.gz LXJDVBHBNQEQDG-KJWAHISUSA-N 1 1 435.553 3.758 40 30 IHEBMO C#CCOc1ccc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OCC ZINC000057760525 518323411 /nfs/dbraw/zinc/32/34/11/518323411.db2.gz SFHMEWJVAMIJOD-OAQYLSRUSA-N 1 1 444.535 3.622 40 30 IHEBMO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2ccccn2)C1 ZINC000019015886 568852963 /nfs/dbraw/zinc/85/29/63/568852963.db2.gz HUHSTPACDFNLOU-SANMLTNESA-N 1 1 427.552 3.666 40 30 IHEBMO COc1ccc2[nH]c(C[N@@H+]3CCC[C@H]3c3cnc(Nc4ccc(C#N)nc4)cn3)cc2c1 ZINC000585293380 569584665 /nfs/dbraw/zinc/58/46/65/569584665.db2.gz GDFVOCNWGRBHFK-QHCPKHFHSA-N 1 1 425.496 4.314 40 30 IHEBMO COc1ccc2[nH]c(C[N@H+]3CCC[C@H]3c3cnc(Nc4ccc(C#N)nc4)cn3)cc2c1 ZINC000585293380 569584666 /nfs/dbraw/zinc/58/46/66/569584666.db2.gz GDFVOCNWGRBHFK-QHCPKHFHSA-N 1 1 425.496 4.314 40 30 IHEBMO C=CCc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000026919802 519131485 /nfs/dbraw/zinc/13/14/85/519131485.db2.gz RINPIUUVIMKCAD-QFIPXVFZSA-N 1 1 430.976 3.635 40 30 IHEBMO COc1cc2c(cc1OC)C[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]31)CC2 ZINC000035363897 523031408 /nfs/dbraw/zinc/03/14/08/523031408.db2.gz RVNNKVFSKICXBT-NYYIZYJPSA-N 1 1 441.568 3.589 40 30 IHEBMO C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918650 557493396 /nfs/dbraw/zinc/49/33/96/557493396.db2.gz GVQQNLKRJFAPTL-AAGMGPJBSA-O 1 1 425.593 3.814 40 30 IHEBMO Cc1nc2sccn2c1C[NH+]1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585295167 569584875 /nfs/dbraw/zinc/58/48/75/569584875.db2.gz NYUDOEMVGHWNFB-UHFFFAOYSA-N 1 1 435.582 4.551 40 30 IHEBMO C#CCOc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@H](O)c3ccccn3)CC2)c1 ZINC000072340721 518331119 /nfs/dbraw/zinc/33/11/19/518331119.db2.gz APAMVTQJMPCJTF-SANMLTNESA-N 1 1 431.511 3.637 40 30 IHEBMO CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000059599874 520394562 /nfs/dbraw/zinc/39/45/62/520394562.db2.gz UNLDFCQBXMCKNU-OOAXWGSJSA-N 1 1 434.462 3.812 40 30 IHEBMO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508479 556540133 /nfs/dbraw/zinc/54/01/33/556540133.db2.gz PKKGOHXQSNKSMX-QSDHIIRHSA-N 1 1 437.631 3.633 40 30 IHEBMO C=CCc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000026919805 568862874 /nfs/dbraw/zinc/86/28/74/568862874.db2.gz RINPIUUVIMKCAD-JOCHJYFZSA-N 1 1 430.976 3.635 40 30 IHEBMO COc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1cccc(Nc3ncc(C#N)s3)n1)OCO2 ZINC000585294711 569584449 /nfs/dbraw/zinc/58/44/49/569584449.db2.gz UIZZOTJRGBYJQS-KRWDZBQOSA-N 1 1 435.509 4.228 40 30 IHEBMO COc1cc2c(cc1C[N@H+]1CCC[C@H]1c1cccc(Nc3ncc(C#N)s3)n1)OCO2 ZINC000585294711 569584450 /nfs/dbraw/zinc/58/44/50/569584450.db2.gz UIZZOTJRGBYJQS-KRWDZBQOSA-N 1 1 435.509 4.228 40 30 IHEBMO COc1ccc2[nH]c(C[N@@H+]3CCC[C@@H]3c3cnc(Nc4ccc(C#N)nc4)cn3)cc2c1 ZINC000585293374 569584680 /nfs/dbraw/zinc/58/46/80/569584680.db2.gz GDFVOCNWGRBHFK-HSZRJFAPSA-N 1 1 425.496 4.314 40 30 IHEBMO COc1ccc2[nH]c(C[N@H+]3CCC[C@@H]3c3cnc(Nc4ccc(C#N)nc4)cn3)cc2c1 ZINC000585293374 569584681 /nfs/dbraw/zinc/58/46/81/569584681.db2.gz GDFVOCNWGRBHFK-HSZRJFAPSA-N 1 1 425.496 4.314 40 30 IHEBMO C#CCOc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@@H](O)c3ccc(C)cn3)CC2)c1 ZINC000072340727 518330955 /nfs/dbraw/zinc/33/09/55/518330955.db2.gz LJARGDOHDLXOIC-HHHXNRCGSA-N 1 1 445.538 3.945 40 30 IHEBMO COc1cc2c(cc1OC)C[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]31)CC2 ZINC000008791007 568877843 /nfs/dbraw/zinc/87/78/43/568877843.db2.gz RVNNKVFSKICXBT-GGVLGZQVSA-N 1 1 441.568 3.589 40 30 IHEBMO Cn1cc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2cc(F)ccc21 ZINC000585293813 569585059 /nfs/dbraw/zinc/58/50/59/569585059.db2.gz MJQVVRFZZNPMFL-HSZRJFAPSA-N 1 1 427.487 4.455 40 30 IHEBMO Cn1cc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2cc(F)ccc21 ZINC000585293813 569585060 /nfs/dbraw/zinc/58/50/60/569585060.db2.gz MJQVVRFZZNPMFL-HSZRJFAPSA-N 1 1 427.487 4.455 40 30 IHEBMO COc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)ccc1OCC(=O)OC(C)C ZINC000408605244 555965741 /nfs/dbraw/zinc/96/57/41/555965741.db2.gz XTROMTXNXVSXFT-BHGWPJFGSA-N 1 1 427.526 3.697 40 30 IHEBMO COc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)ccc1OCC(=O)OC(C)C ZINC000408605244 555965743 /nfs/dbraw/zinc/96/57/43/555965743.db2.gz XTROMTXNXVSXFT-BHGWPJFGSA-N 1 1 427.526 3.697 40 30 IHEBMO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508477 556540099 /nfs/dbraw/zinc/54/00/99/556540099.db2.gz PKKGOHXQSNKSMX-QZDOXPCSSA-N 1 1 437.631 3.633 40 30 IHEBMO CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013306684 520396852 /nfs/dbraw/zinc/39/68/52/520396852.db2.gz UNLDFCQBXMCKNU-NHFJDJAPSA-N 1 1 434.462 3.812 40 30 IHEBMO C#CCOc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@@H](O)c3cccnc3)CC2)c1 ZINC000072340666 518330546 /nfs/dbraw/zinc/33/05/46/518330546.db2.gz OZLWLPZQYWRHIF-SANMLTNESA-N 1 1 431.511 3.637 40 30 IHEBMO