smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102743478 560823787 /nfs/dbraw/zinc/82/37/87/560823787.db2.gz LDPLDJGXBGAFOD-LFVOPCPISA-N 0 3 412.490 2.409 50 30 HEEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1OC)C2 ZINC000014536735 569003109 /nfs/dbraw/zinc/00/31/09/569003109.db2.gz RJGCVNXKFTYGBX-GOSISDBHSA-N 0 3 410.518 2.197 50 30 HEEAHN COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000013693426 558856263 /nfs/dbraw/zinc/85/62/63/558856263.db2.gz PBIGIMUXXQOUIJ-IBGZPJMESA-N 0 3 412.490 2.185 50 30 HEEAHN COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCCN(C)C ZINC000102737862 560824678 /nfs/dbraw/zinc/82/46/78/560824678.db2.gz CZZKZCYRNHSTKA-NHFXJNLRSA-N 0 3 424.501 2.475 50 30 HEEAHN CN1CCN(c2ncccc2CNC(=O)C(C#N)c2ccc3ccccc3n2)CC1 ZINC000095453897 568615840 /nfs/dbraw/zinc/61/58/40/568615840.db2.gz CCSUBAALAGNKAL-LJQANCHMSA-N 0 3 400.486 2.305 50 30 HEEAHN CN(CCc1ccccn1)[C@@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1O ZINC000015064446 569004514 /nfs/dbraw/zinc/00/45/14/569004514.db2.gz LPHHSEZIQTUGSF-DNQXCXABSA-N 0 3 407.558 2.314 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006787112 569121890 /nfs/dbraw/zinc/12/18/90/569121890.db2.gz PQOKMZVNJCGOCN-SELCWUDQSA-N 0 3 410.430 2.363 50 30 HEEAHN CCCCN(C)CC(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000009341260 535211808 /nfs/dbraw/zinc/21/18/08/535211808.db2.gz CLNBROXAZAWBFC-UHFFFAOYSA-N 0 3 413.566 2.494 50 30 HEEAHN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102751294 560825619 /nfs/dbraw/zinc/82/56/19/560825619.db2.gz XCMAAYREKGNMBC-WOOAAIBNSA-N 0 3 412.490 2.409 50 30 HEEAHN COCCN=C1Nc2ccccc2CN[C@]12CCN(C(=O)c1[nH]nc3ccccc31)C2 ZINC000096309868 568724214 /nfs/dbraw/zinc/72/42/14/568724214.db2.gz HAZLIPSQLHBXTG-QHCPKHFHSA-N 0 3 418.501 2.408 50 30 biogenic HEEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(F)c1F)C2 ZINC000014741577 569003474 /nfs/dbraw/zinc/00/34/74/569003474.db2.gz ATUGADZBDYRUEN-INIZCTEOSA-N 0 3 416.472 2.467 50 30 HEEAHN Cc1cc2cc(CNC(=O)[C@@H]3C[C@@H](NC(=O)c4cccc(C#N)c4)CN3)ccc2[nH]1 ZINC000067654915 569397951 /nfs/dbraw/zinc/39/79/51/569397951.db2.gz XKPQWYAWTIBEEA-CTNGQTDRSA-N 0 3 401.470 2.125 50 30 HEEAHN CCc1nc(N2CCN(C(=O)CN3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006760123 132315123 /nfs/dbraw/zinc/31/51/23/132315123.db2.gz ALZNSPWNSKIEBB-UHFFFAOYSA-N 0 3 411.550 2.111 50 30 HEEAHN N#CCc1ccc(OC[C@H](O)CNC[C@H](c2cccs2)N2CCOCC2)cc1 ZINC000039978413 526486333 /nfs/dbraw/zinc/48/63/33/526486333.db2.gz NSWSBKVMIPOWAL-UYAOXDASSA-N 0 3 401.532 2.217 50 30 HEEAHN NS(=O)(=O)c1ccc(N=NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000004935066 559210152 /nfs/dbraw/zinc/21/01/52/559210152.db2.gz FLXSMIQOKWFYOA-UHFFFAOYSA-N 0 3 403.464 2.306 50 30 HEEAHN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102751296 560825629 /nfs/dbraw/zinc/82/56/29/560825629.db2.gz XCMAAYREKGNMBC-LFVOPCPISA-N 0 3 412.490 2.409 50 30 HEEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020393022 568603968 /nfs/dbraw/zinc/60/39/68/568603968.db2.gz WNZHFAJCFLCUBG-IBGZPJMESA-N 0 3 423.469 2.398 50 30 HEEAHN Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCCN1CCC[C@H](CO)C1 ZINC000670453706 568929128 /nfs/dbraw/zinc/92/91/28/568929128.db2.gz RYQHYCROXNFJQB-INIZCTEOSA-N 0 3 407.561 2.454 50 30 HEEAHN C[C@H]1CN(C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@H](C)O1 ZINC000040135643 571188604 /nfs/dbraw/zinc/18/86/04/571188604.db2.gz DILFVYHXFPWHCJ-ROUUACIJSA-N 0 3 411.550 2.270 50 30 HEEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1cccc(C(F)(F)F)c1=O ZINC000047010166 560879580 /nfs/dbraw/zinc/87/95/80/560879580.db2.gz MMJIECQPFYNLCN-UHFFFAOYSA-N 0 3 406.408 2.329 50 30 HEEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1 ZINC000020533586 558384959 /nfs/dbraw/zinc/38/49/59/558384959.db2.gz GAWGLYNHWZHVHA-HXUWFJFHSA-N 0 3 424.453 2.303 50 30 HEEAHN CN1CCc2c(C#N)c(SCCN3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000013728256 558860879 /nfs/dbraw/zinc/86/08/79/558860879.db2.gz XLNKOGRTQCAVLG-UHFFFAOYSA-N 0 3 401.580 2.356 50 30 HEEAHN COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1 ZINC000072318106 559171768 /nfs/dbraw/zinc/17/17/68/559171768.db2.gz IENLGMOXAQMNEH-CYBMUJFWSA-N 0 3 408.466 2.225 50 30 in-vitro HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1 ZINC000100426114 559200133 /nfs/dbraw/zinc/20/01/33/559200133.db2.gz BNPIMZAIXPNSRD-YDJIHCHBSA-N 0 3 423.469 2.226 50 30 HEEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(F)c(F)c1)C2 ZINC000014539024 569003087 /nfs/dbraw/zinc/00/30/87/569003087.db2.gz IUSCKBBVXVKJJA-INIZCTEOSA-N 0 3 416.472 2.467 50 30 HEEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 ZINC000102872870 560830307 /nfs/dbraw/zinc/83/03/07/560830307.db2.gz PIWQHXZIUYXHFK-WENBPLFZSA-N 0 3 419.485 2.329 50 30 HEEAHN Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040286941 526752293 /nfs/dbraw/zinc/75/22/93/526752293.db2.gz JBAKIJVFQVSVCV-UHFFFAOYSA-N 0 3 407.496 2.263 50 30 HEEAHN CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 ZINC000003954923 557503659 /nfs/dbraw/zinc/50/36/59/557503659.db2.gz LLCRBOWRJOUJAE-UHFFFAOYSA-N 0 3 411.550 2.291 50 30 investigational HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1 ZINC000013127645 558519459 /nfs/dbraw/zinc/51/94/59/558519459.db2.gz IJZMDZYADLSZRP-HXUWFJFHSA-N 0 3 423.469 2.383 50 30 HEEAHN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCC(N3CC=CC3)CC2)cc1 ZINC000101658406 560798051 /nfs/dbraw/zinc/79/80/51/560798051.db2.gz WSJKATPUMQHXMF-UHFFFAOYSA-N 0 3 404.536 2.361 50 30 HEEAHN COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102743475 560823821 /nfs/dbraw/zinc/82/38/21/560823821.db2.gz LDPLDJGXBGAFOD-WOOAAIBNSA-N 0 3 412.490 2.409 50 30 HEEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(F)c(F)c1)C2 ZINC000014539023 569002877 /nfs/dbraw/zinc/00/28/77/569002877.db2.gz IUSCKBBVXVKJJA-MRXNPFEDSA-N 0 3 416.472 2.467 50 30 HEEAHN O=C(C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000009375298 571252641 /nfs/dbraw/zinc/25/26/41/571252641.db2.gz DNDACKKEGLGIOZ-MRXNPFEDSA-N 0 3 413.342 2.074 50 30 HEEAHN O=C(C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000009375299 571252656 /nfs/dbraw/zinc/25/26/56/571252656.db2.gz DNDACKKEGLGIOZ-INIZCTEOSA-N 0 3 413.342 2.074 50 30 HEEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000013690445 558855598 /nfs/dbraw/zinc/85/55/98/558855598.db2.gz GALMACUIZDIDHL-GOSISDBHSA-N 0 3 400.454 2.316 50 30 HEEAHN Cc1cc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2cc1N=CN(C)C ZINC000101321728 560791755 /nfs/dbraw/zinc/79/17/55/560791755.db2.gz VEXIVUNQEGSZRT-YDZHTSKRSA-N 0 3 402.458 2.406 50 30 HEEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102539724 560814056 /nfs/dbraw/zinc/81/40/56/560814056.db2.gz LVDGYIHZPNOLJB-WOOAAIBNSA-N 0 3 423.469 2.242 50 30 HEEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000102751857 560825583 /nfs/dbraw/zinc/82/55/83/560825583.db2.gz LNPPBXRGOODVKL-SELCWUDQSA-N 0 3 400.454 2.159 50 30 HEEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000006160438 569015519 /nfs/dbraw/zinc/01/55/19/569015519.db2.gz BBHMKCCOCKYZNC-NHFXJNLRSA-N 0 3 408.454 2.441 50 30 HEEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 ZINC000102742029 560823626 /nfs/dbraw/zinc/82/36/26/560823626.db2.gz VLSOWNSQRRVADR-GROYHEBESA-N 0 3 402.520 2.472 50 30 HEEAHN COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102751469 560825633 /nfs/dbraw/zinc/82/56/33/560825633.db2.gz QBEPZWBEKDMQDD-YDJIHCHBSA-N 0 3 424.501 2.475 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@]12c1ccccc1N(C)C2=O ZINC000024192890 524054927 /nfs/dbraw/zinc/05/49/27/524054927.db2.gz MBPUJUIDVJWKNI-XMMPIXPASA-N 0 3 419.481 2.347 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@]12c1ccccc1N(C)C2=O ZINC000024192889 524055199 /nfs/dbraw/zinc/05/51/99/524055199.db2.gz MBPUJUIDVJWKNI-DEOSSOPVSA-N 0 3 419.481 2.347 50 30 HEEAHN C[C@H]1CCc2c(C#N)c(NC(=O)CCN3CCN(CCCCO)CC3)sc2C1 ZINC000072308787 558770975 /nfs/dbraw/zinc/77/09/75/558770975.db2.gz NQNLGPDGXGMGFO-INIZCTEOSA-N 0 3 404.580 2.463 50 30 HEEAHN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1[N+](=O)[O-] ZINC000102892797 560833076 /nfs/dbraw/zinc/83/30/76/560833076.db2.gz FSRMTKSJLXUGJR-IBOXJLQUSA-N 0 3 418.427 2.087 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1 ZINC000006275590 569036876 /nfs/dbraw/zinc/03/68/76/569036876.db2.gz GEKUYNLRHBBPAM-NHFXJNLRSA-N 0 3 423.469 2.226 50 30 HEEAHN C=CCn1c(C(=O)NCCN2CCCCC2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561466 519165393 /nfs/dbraw/zinc/16/53/93/519165393.db2.gz UKYOZYUSJCAWMC-UHFFFAOYSA-N 0 3 418.563 2.293 50 30 HEEAHN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1[N+](=O)[O-] ZINC000102892798 560833119 /nfs/dbraw/zinc/83/31/19/560833119.db2.gz FSRMTKSJLXUGJR-UYTDBDHRSA-N 0 3 418.427 2.087 50 30 HEEAHN CCOC(=O)c1c(C)n[n-]c1C(=O)c1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005318495 569012584 /nfs/dbraw/zinc/01/25/84/569012584.db2.gz IGQRZGWOXFBBKX-UHFFFAOYSA-O 0 3 423.405 2.204 50 30 HEEAHN CCOC(=O)c1c(C)[n-]nc1C(=O)c1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005318495 569012585 /nfs/dbraw/zinc/01/25/85/569012585.db2.gz IGQRZGWOXFBBKX-UHFFFAOYSA-O 0 3 423.405 2.204 50 30 HEEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000006160436 569015493 /nfs/dbraw/zinc/01/54/93/569015493.db2.gz BBHMKCCOCKYZNC-YDJIHCHBSA-N 0 3 408.454 2.441 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006812681 569136546 /nfs/dbraw/zinc/13/65/46/569136546.db2.gz SVQACIKQBFBAJH-GHNGSUTGSA-N 0 3 410.430 2.363 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccncc1 ZINC000019880032 524055107 /nfs/dbraw/zinc/05/51/07/524055107.db2.gz LZRRWXJPPZPEOQ-LJQANCHMSA-N 0 3 409.442 2.340 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccccn1 ZINC000013124746 558518270 /nfs/dbraw/zinc/51/82/70/558518270.db2.gz BKVFFAXUQCGAEU-IBGZPJMESA-N 0 3 409.442 2.340 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1 ZINC000102928753 560834756 /nfs/dbraw/zinc/83/47/56/560834756.db2.gz FVHKAOFVHCPMJA-WOOAAIBNSA-N 0 3 412.442 2.424 50 30 HEEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1csc(NC(=O)C2CC2)n1 ZINC000032931306 521749809 /nfs/dbraw/zinc/74/98/09/521749809.db2.gz HUBZXBLFIQRHND-UHFFFAOYSA-N 0 3 411.531 2.496 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1 ZINC000013127643 558519369 /nfs/dbraw/zinc/51/93/69/558519369.db2.gz IJZMDZYADLSZRP-FQEVSTJZSA-N 0 3 423.469 2.383 50 30 HEEAHN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000013693427 558856314 /nfs/dbraw/zinc/85/63/14/558856314.db2.gz PBIGIMUXXQOUIJ-LJQANCHMSA-N 0 3 412.490 2.185 50 30 HEEAHN N#Cc1ccc(CN2CCN(CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1 ZINC000024969308 568516019 /nfs/dbraw/zinc/51/60/19/568516019.db2.gz IGAMRFRPFAZOSV-DEOSSOPVSA-N 0 3 417.557 2.067 50 30 HEEAHN C=C(C)CN(CC)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1 ZINC000022851322 518599214 /nfs/dbraw/zinc/59/92/14/518599214.db2.gz CIRFEPWRPJULKD-OAQYLSRUSA-N 0 3 405.583 2.470 50 30 HEEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(C)C3=O)o1 ZINC000102887486 560832815 /nfs/dbraw/zinc/83/28/15/560832815.db2.gz NLIBFRQGGOJYKB-KQTUZLTBSA-N 0 3 423.469 2.092 50 30 HEEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(F)c1F)C2 ZINC000014741576 569003558 /nfs/dbraw/zinc/00/35/58/569003558.db2.gz ATUGADZBDYRUEN-MRXNPFEDSA-N 0 3 416.472 2.467 50 30 HEEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(F)cc1F)C2 ZINC000014755278 569003600 /nfs/dbraw/zinc/00/36/00/569003600.db2.gz IXKOEGHSUZAJAJ-QGZVFWFLSA-N 0 3 416.472 2.467 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1 ZINC000020219345 558348437 /nfs/dbraw/zinc/34/84/37/558348437.db2.gz KYOBASTWZWPBHE-FQEVSTJZSA-N 0 3 423.469 2.383 50 30 HEEAHN CCN1CCN(C[C@H](O)COc2cccc(CN3CCC(C)(C#N)CC3)c2)CC1 ZINC000095501528 559082413 /nfs/dbraw/zinc/08/24/13/559082413.db2.gz DBCMFBQSJWQPAA-NRFANRHFSA-N 0 3 400.567 2.189 50 30 HEEAHN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102749634 560824390 /nfs/dbraw/zinc/82/43/90/560824390.db2.gz TXZAOVYBDCEXIO-LFVOPCPISA-N 0 3 412.490 2.029 50 30 HEEAHN COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCCN(C)C ZINC000102737864 560824666 /nfs/dbraw/zinc/82/46/66/560824666.db2.gz CZZKZCYRNHSTKA-YDJIHCHBSA-N 0 3 424.501 2.475 50 30 HEEAHN C=CCC(O)(CC=C)[C@@H](C)NCc1c(C(=O)N2CCOCC2)nc2c(C)cccn12 ZINC000012317760 568994590 /nfs/dbraw/zinc/99/45/90/568994590.db2.gz 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402.560 2.476 50 30 HEEAHN C=CCC(O)(CC=C)[C@H](C)NCc1c(C(=O)N2CCOCC2)nc2c(C)cccn12 ZINC000012317761 568994761 /nfs/dbraw/zinc/99/47/61/568994761.db2.gz VBAZHBKFHILGFS-SFHVURJKSA-N 0 3 412.534 2.477 50 30 HEEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1 ZINC000020533585 558384856 /nfs/dbraw/zinc/38/48/56/558384856.db2.gz GAWGLYNHWZHVHA-FQEVSTJZSA-N 0 3 424.453 2.303 50 30 HEEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(C)C3=O)o1 ZINC000017208512 560704025 /nfs/dbraw/zinc/70/40/25/560704025.db2.gz MMDWHOVPEDWVAA-HSZRJFAPSA-N 0 3 423.469 2.249 50 30 HEEAHN C=CCOc1ccccc1CN1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1 ZINC000012586876 568995239 /nfs/dbraw/zinc/99/52/39/568995239.db2.gz LQHVOXRKMLEIQE-FGZHOGPDSA-N 0 3 408.546 2.404 50 30 HEEAHN N#CCc1ccc(OC[C@@H](O)CNC[C@@H](c2cccs2)N2CCOCC2)cc1 ZINC000039978412 526485531 /nfs/dbraw/zinc/48/55/31/526485531.db2.gz NSWSBKVMIPOWAL-ICSRJNTNSA-N 0 3 401.532 2.217 50 30 HEEAHN COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102736603 560821860 /nfs/dbraw/zinc/82/18/60/560821860.db2.gz IQOXWILYFGBFIQ-YDJIHCHBSA-N 0 3 424.501 2.475 50 30 HEEAHN COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN(C)C ZINC000102750635 560825439 /nfs/dbraw/zinc/82/54/39/560825439.db2.gz APCBWIOSNCEMBP-WOOAAIBNSA-N 0 3 412.490 2.409 50 30 HEEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000102751855 560825638 /nfs/dbraw/zinc/82/56/38/560825638.db2.gz LNPPBXRGOODVKL-GHNGSUTGSA-N 0 3 400.454 2.159 50 30 HEEAHN C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1 ZINC000057986765 568928263 /nfs/dbraw/zinc/92/82/63/568928263.db2.gz VETIUCZRXCLYIW-UHFFFAOYSA-N 0 3 419.547 2.154 50 30 HEEAHN N#CCc1ccc(OC[C@@H](O)CNC[C@H](c2cccs2)N2CCOCC2)cc1 ZINC000039978411 526485729 /nfs/dbraw/zinc/48/57/29/526485729.db2.gz NSWSBKVMIPOWAL-AZUAARDMSA-N 0 3 401.532 2.217 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1 ZINC000013124727 558518354 /nfs/dbraw/zinc/51/83/54/558518354.db2.gz MBMFZXINXYCASM-LJQANCHMSA-N 0 3 409.442 2.340 50 30 HEEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000017146620 558824072 /nfs/dbraw/zinc/82/40/72/558824072.db2.gz WHANDJPZRNYIID-IBGZPJMESA-N 0 3 419.485 2.486 50 30 HEEAHN COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN(C)C ZINC000102750639 560825486 /nfs/dbraw/zinc/82/54/86/560825486.db2.gz APCBWIOSNCEMBP-LFVOPCPISA-N 0 3 412.490 2.409 50 30 HEEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23c2ccccc2N(C)C3=O)o1 ZINC000102887484 560832868 /nfs/dbraw/zinc/83/28/68/560832868.db2.gz NLIBFRQGGOJYKB-HYFYUXENSA-N 0 3 423.469 2.092 50 30 HEEAHN CN1CCN(c2ncccc2CNC(=O)C(C#N)c2ccc3ccccc3n2)CC1 ZINC000095453896 568615972 /nfs/dbraw/zinc/61/59/72/568615972.db2.gz CCSUBAALAGNKAL-IBGZPJMESA-N 0 3 400.486 2.305 50 30 HEEAHN COCCN=C1Nc2ccccc2CN[C@@]12CCN(C(=O)c1[nH]nc3ccccc31)C2 ZINC000096309867 568724054 /nfs/dbraw/zinc/72/40/54/568724054.db2.gz HAZLIPSQLHBXTG-HSZRJFAPSA-N 0 3 418.501 2.408 50 30 biogenic HEEAHN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CC[C@@H](N(C)C)C3)nc2c1=O ZINC000072409845 568920595 /nfs/dbraw/zinc/92/05/95/568920595.db2.gz HQPYMMCGQRCLAJ-MRXNPFEDSA-N 0 3 409.490 2.335 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1 ZINC000100426120 524054154 /nfs/dbraw/zinc/05/41/54/524054154.db2.gz BNPIMZAIXPNSRD-NHFXJNLRSA-N 0 3 423.469 2.226 50 30 HEEAHN CN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1 ZINC000020414889 568605758 /nfs/dbraw/zinc/60/57/58/568605758.db2.gz HBHAZKRGCHUGKO-UHFFFAOYSA-N 0 3 417.583 2.139 50 30 HEEAHN CN(CCNC(=O)NCCN(C)Cc1ccc(C#N)cc1)Cc1ccc(C#N)cc1 ZINC000225618268 568776588 /nfs/dbraw/zinc/77/65/88/568776588.db2.gz PUNTXXMARUSGJT-UHFFFAOYSA-N 0 3 404.518 2.293 50 30 HEEAHN N#CCc1ccc(OC[C@H](O)CNC[C@@H](c2cccs2)N2CCOCC2)cc1 ZINC000039978414 526486449 /nfs/dbraw/zinc/48/64/49/526486449.db2.gz NSWSBKVMIPOWAL-QUCCMNQESA-N 0 3 401.532 2.217 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1 ZINC000020219353 558348411 /nfs/dbraw/zinc/34/84/11/558348411.db2.gz GUIZRWUUWNXIFB-FQEVSTJZSA-N 0 3 423.469 2.383 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccccn1 ZINC000013124747 558518302 /nfs/dbraw/zinc/51/83/02/558518302.db2.gz BKVFFAXUQCGAEU-LJQANCHMSA-N 0 3 409.442 2.340 50 30 HEEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 ZINC000017146623 558824054 /nfs/dbraw/zinc/82/40/54/558824054.db2.gz WHANDJPZRNYIID-LJQANCHMSA-N 0 3 419.485 2.486 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006787117 569121907 /nfs/dbraw/zinc/12/19/07/569121907.db2.gz SVQACIKQBFBAJH-SELCWUDQSA-N 0 3 410.430 2.363 50 30 HEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006812679 569136665 /nfs/dbraw/zinc/13/66/65/569136665.db2.gz PQOKMZVNJCGOCN-GHNGSUTGSA-N 0 3 410.430 2.363 50 30 HEEAHN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1[N+](=O)[O-] ZINC000009459576 571260294 /nfs/dbraw/zinc/26/02/94/571260294.db2.gz WNFSNZNFHVKACX-INIZCTEOSA-N 0 3 418.427 2.244 50 30 HEEAHN