smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C1O[C@@H](c2ccccc2Cl)C(NNS(=O)(=O)c2ccc(Cl)cc2)=C1O ZINC000048548150 568443038 /nfs/dbraw/zinc/44/30/38/568443038.db2.gz GRQGAULCDZYAEW-HNNXBMFYSA-N 0 1 414.270 3.295 10 0 HGAEMN CC(C)(C)c1ccc(CN2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328607924 569419327 /nfs/dbraw/zinc/41/93/27/569419327.db2.gz XLHUPOAISREDLD-QGZVFWFLSA-N 0 1 416.591 3.276 10 0 HGAEMN COc1ccc(CN[C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)c(F)c1 ZINC000012075814 132353490 /nfs/dbraw/zinc/35/34/90/132353490.db2.gz DRMKPMCLEBSJMZ-LJQANCHMSA-N 0 1 400.498 3.264 10 0 HGAEMN O=C(Nc1cc(F)ccc1F)C1CCN(C(=O)c2cc(-c3ccncc3)[nH]n2)CC1 ZINC000096324551 568676236 /nfs/dbraw/zinc/67/62/36/568676236.db2.gz NOAFANDCNYZGLA-UHFFFAOYSA-N 0 1 411.412 3.241 10 0 HGAEMN C[N@H+]1CC[C@@]2(C(=O)[O-])CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1 ZINC000399682590 568699200 /nfs/dbraw/zinc/69/92/00/568699200.db2.gz BOMRWAPQXPQDGX-VOIUYBSRSA-N 0 1 406.482 3.274 10 0 HGAEMN O=C(c1c[nH]nc1[C@@H]1CCCN(Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1 ZINC000328604690 569294116 /nfs/dbraw/zinc/29/41/16/569294116.db2.gz KXAPFIVTIZFQCJ-OAHLLOKOSA-N 0 1 412.465 3.147 10 0 HGAEMN COC1(c2nc(-c3ccccn3)no2)CCN(C(=O)c2ccc(O)c(Cl)c2)CC1 ZINC000436751407 559260915 /nfs/dbraw/zinc/26/09/15/559260915.db2.gz RSKOCLYGOQSMDB-UHFFFAOYSA-N 0 1 414.849 3.269 10 0 HGAEMN Cc1ccsc1CCNC(=O)C1CCN(C(=O)c2cc(-c3cccnc3)[nH]n2)CC1 ZINC000096324716 568734180 /nfs/dbraw/zinc/73/41/80/568734180.db2.gz GPNGOYWSAVUBKE-UHFFFAOYSA-N 0 1 423.542 3.053 10 0 HGAEMN CC(C)OC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCCCC1 ZINC000036159072 569102576 /nfs/dbraw/zinc/10/25/76/569102576.db2.gz ZSBJTJCUDROSPI-MRXNPFEDSA-N 0 1 419.591 3.394 10 0 HGAEMN C[C@@H]1CCCN(c2ccc(C(N)=O)cc2NC(=O)CCc2n[nH]c3c2CCCC3)C1 ZINC000055183332 569392615 /nfs/dbraw/zinc/39/26/15/569392615.db2.gz SMWGHEONYBUZQH-OAHLLOKOSA-N 0 1 409.534 3.195 10 0 HGAEMN CCCOc1ccc(CN2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)cc1OC ZINC000328603287 569416919 /nfs/dbraw/zinc/41/69/19/569416919.db2.gz FJPBNEMHAIOHFV-LJQANCHMSA-N 0 1 412.534 3.088 10 0 HGAEMN Cc1cccc(CN(CC(=O)N2CCNCC2)C(=O)c2ccc(C(F)(F)F)cc2)c1 ZINC000033032800 571308948 /nfs/dbraw/zinc/30/89/48/571308948.db2.gz WRNKOFVIMGSNMH-UHFFFAOYSA-N 0 1 419.447 3.088 10 0 HGAEMN Cc1cccc(-n2nc(C(=O)N3CCCN(C)CC3)nc2CCc2ccccc2)c1 ZINC000034911790 557476331 /nfs/dbraw/zinc/47/63/31/557476331.db2.gz WMIBOHUZUBHGHG-UHFFFAOYSA-N 0 1 403.530 3.139 10 0 HGAEMN COc1cc(Cl)cc(CNCCSc2nnnn2C)c1OCc1ccccc1 ZINC000010475039 558258246 /nfs/dbraw/zinc/25/82/46/558258246.db2.gz MUBNRCJZMRBFMB-UHFFFAOYSA-N 0 1 419.938 3.333 10 0 HGAEMN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)c2cc(CC(C)C)[nH]n2)CC1 ZINC000583615904 560776332 /nfs/dbraw/zinc/77/63/32/560776332.db2.gz MSRBSIBOVNINJB-QGZVFWFLSA-N 0 1 417.510 3.011 10 0 HGAEMN C[C@@H]1CCc2c(C(=O)N3CCC[C@H](c4[nH]ncc4C(=O)N(C)C)C3)csc2C1 ZINC000328606903 569418674 /nfs/dbraw/zinc/41/86/74/569418674.db2.gz TWXPGBPDVRTNHJ-KGLIPLIRSA-N 0 1 400.548 3.318 10 0 HGAEMN CC(C)(C)OC(=O)NC1CCN([C@H]2CCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000261507535 568820801 /nfs/dbraw/zinc/82/08/01/568820801.db2.gz JQPNCWIOSGRQSI-IBGZPJMESA-N 0 1 403.523 3.387 10 0 HGAEMN COC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 ZINC000036157060 569101715 /nfs/dbraw/zinc/10/17/15/569101715.db2.gz BNIXCWXNPOPEDD-HNNXBMFYSA-N 0 1 405.564 3.005 10 0 HGAEMN CCc1nc(C)nc(N2CCN(C[C@@H](O)C(C)C)CC2)c1Cc1ccccc1F ZINC000036340819 571317417 /nfs/dbraw/zinc/31/74/17/571317417.db2.gz NJQAIXLGIMMPBV-JOCHJYFZSA-N 0 1 400.542 3.216 10 0 HGAEMN COc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1Cl ZINC000020491840 568614635 /nfs/dbraw/zinc/61/46/35/568614635.db2.gz NLXZUCKJYAHHKW-UHFFFAOYSA-N 0 1 403.243 3.134 10 0 HGAEMN OC[C@H](CN1CCOCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955398 569064379 /nfs/dbraw/zinc/06/43/79/569064379.db2.gz XKSGGRLNUQAZJX-VWLOTQADSA-N 0 1 402.538 3.261 10 0 HGAEMN CN(C)C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)Nc2ccc3c(c2)CC(C)(C)O3)C1 ZINC000328606287 569418440 /nfs/dbraw/zinc/41/84/40/569418440.db2.gz QYWMHFQWZURSRT-AWEZNQCLSA-N 0 1 411.506 3.237 10 0 HGAEMN CC(C)(C)c1ccc(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328607923 569419263 /nfs/dbraw/zinc/41/92/63/569419263.db2.gz XLHUPOAISREDLD-KRWDZBQOSA-N 0 1 416.591 3.276 10 0 HGAEMN CCOc1ccc(-c2nc(CN3CCC[C@H](C(=O)N4CCOCC4)C3)c(C)o2)cc1 ZINC000015074368 558715148 /nfs/dbraw/zinc/71/51/48/558715148.db2.gz WZRGCATZFPSUCL-IBGZPJMESA-N 0 1 413.518 3.120 10 0 HGAEMN Cc1cc(O)c([C@@H](c2ccccc2)N2CCN(C)CC2)c(=O)n1Cc1ccccc1 ZINC000023086374 558999905 /nfs/dbraw/zinc/99/99/05/558999905.db2.gz NJQRVPDEZPBYDZ-XMMPIXPASA-N 0 1 403.526 3.247 10 0 HGAEMN Cc1cc(O)c([C@H](c2ccccc2)N2CCN(C)CC2)c(=O)n1Cc1ccccc1 ZINC000023086371 558999967 /nfs/dbraw/zinc/99/99/67/558999967.db2.gz NJQRVPDEZPBYDZ-DEOSSOPVSA-N 0 1 403.526 3.247 10 0 HGAEMN O=C([O-])[C@@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)C[N@H+]2C[C@@H]1CCC2 ZINC000725245493 559075067 /nfs/dbraw/zinc/07/50/67/559075067.db2.gz UFRFWRIMSFXQPK-FYSMJZIKSA-N 0 1 406.482 3.322 10 0 HGAEMN O=C([O-])c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000004920356 568946139 /nfs/dbraw/zinc/94/61/39/568946139.db2.gz LIKICCLXJRHPEC-UHFFFAOYSA-N 0 1 411.889 3.406 10 0 HGAEMN C[C@H]1CCc2c(C(=O)N3CCC[C@@H](c4[nH]ncc4C(=O)N(C)C)C3)csc2C1 ZINC000328606904 569418678 /nfs/dbraw/zinc/41/86/78/569418678.db2.gz TWXPGBPDVRTNHJ-UONOGXRCSA-N 0 1 400.548 3.318 10 0 HGAEMN Cc1c(CN2CCC[C@@H]2c2nc(-c3ccncc3)no2)c2ccccc2n1CC(N)=O ZINC000055107943 558872857 /nfs/dbraw/zinc/87/28/57/558872857.db2.gz JCJDMOHVNSEKOD-HXUWFJFHSA-N 0 1 416.485 3.217 10 0 HGAEMN O=C(COc1ccccc1)Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1 ZINC000034681976 571313635 /nfs/dbraw/zinc/31/36/35/571313635.db2.gz LXBIAHOPYLMOAR-UHFFFAOYSA-N 0 1 417.513 3.206 10 0 HGAEMN Cn1c2ccccc2c2c1C(=O)N(CCCN1CCN(c3ccccc3)CC1)CC2 ZINC000000597292 132228766 /nfs/dbraw/zinc/22/87/66/132228766.db2.gz RYHQBVCKCSNVHZ-UHFFFAOYSA-N 0 1 402.542 3.389 10 0 HGAEMN N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(I)cc1 ZINC000040173953 527388229 /nfs/dbraw/zinc/38/82/29/527388229.db2.gz STYZYDLJSACAPK-OAHLLOKOSA-N 0 1 405.239 3.281 10 0 HGAEMN CCCOc1ccc(CN2CCC[C@H](n3ncc(N4CCC4)cc3=O)C2)cc1OC ZINC000328603286 569416924 /nfs/dbraw/zinc/41/69/24/569416924.db2.gz FJPBNEMHAIOHFV-IBGZPJMESA-N 0 1 412.534 3.088 10 0 HGAEMN O=C(c1c[nH]nc1[C@H]1CCCN(Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1 ZINC000328604688 569417700 /nfs/dbraw/zinc/41/77/00/569417700.db2.gz KXAPFIVTIZFQCJ-HNNXBMFYSA-N 0 1 412.465 3.147 10 0 HGAEMN COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(CCC(C)C)CC2 ZINC000011872282 558290427 /nfs/dbraw/zinc/29/04/27/558290427.db2.gz LUGDVPMXZKEDID-QGZVFWFLSA-N 0 1 415.534 3.187 10 0 HGAEMN COc1cc(Br)cc(CNCCOCCO)c1OCc1ccccc1 ZINC000010436441 568416251 /nfs/dbraw/zinc/41/62/51/568416251.db2.gz MYSSXBBHRQURSE-UHFFFAOYSA-N 0 1 410.308 3.135 10 0 HGAEMN CC(C)c1ccc(C(=O)N2CCC[C@@H](c3[nH]ncc3C(=O)N3CCOCC3)C2)s1 ZINC000328607118 569418700 /nfs/dbraw/zinc/41/87/00/569418700.db2.gz UOSTVDYKVLSPHD-OAHLLOKOSA-N 0 1 416.547 3.087 10 0 HGAEMN COC1(c2nc(-c3ccccn3)no2)CCN(Cc2cccc3c2OCCO3)CC1 ZINC000225839543 568782987 /nfs/dbraw/zinc/78/29/87/568782987.db2.gz NGLSDNHBSFMPMC-UHFFFAOYSA-N 0 1 408.458 3.041 10 0 HGAEMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(I)cc1 ZINC000040173951 527334722 /nfs/dbraw/zinc/33/47/22/527334722.db2.gz STYZYDLJSACAPK-HNNXBMFYSA-N 0 1 405.239 3.281 10 0 HGAEMN Cc1nn(-c2ccccc2)c(C)c1CN1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328608460 569419413 /nfs/dbraw/zinc/41/94/13/569419413.db2.gz ZCPYZUMIIMPAMQ-NRFANRHFSA-N 0 1 418.545 3.093 10 0 HGAEMN CN(C(=O)c1csc(NC(=O)c2ccccc2C(F)(F)F)n1)[C@H]1CCN(C)C1 ZINC000040355950 523962992 /nfs/dbraw/zinc/96/29/92/523962992.db2.gz MYBVKJZTHUZWCO-NSHDSACASA-N 0 1 412.437 3.190 10 0 HGAEMN NC(=O)c1c[nH]nc1[C@@H]1CCCN(CCOC(c2ccccc2)c2ccccc2)C1 ZINC000583623082 560776577 /nfs/dbraw/zinc/77/65/77/560776577.db2.gz PNHIMHOMUCLANF-HXUWFJFHSA-N 0 1 404.514 3.494 10 0 HGAEMN COCC(=O)N(c1ccc(OC)c(OC)c1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000037560381 569306908 /nfs/dbraw/zinc/30/69/08/569306908.db2.gz OKFJYKPGMKUVOC-UHFFFAOYSA-N 0 1 416.493 3.487 10 0 HGAEMN CCc1nc(C)nc(N2CCN(C[C@H](O)C(C)C)CC2)c1Cc1ccccc1F ZINC000036340818 571317427 /nfs/dbraw/zinc/31/74/27/571317427.db2.gz NJQAIXLGIMMPBV-QFIPXVFZSA-N 0 1 400.542 3.216 10 0 HGAEMN COC(=O)C(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccc(OC)cc3[nH]2)C[C@H]1C(C)C ZINC000072320953 522744767 /nfs/dbraw/zinc/74/47/67/522744767.db2.gz UCKURZZYLRMSBU-BQFCYCMXSA-N 0 1 413.518 3.258 10 0 biogenic HGAEMN c1ccc2c(c1)CC[C@H](N1CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC1)C2 ZINC000020272843 526506731 /nfs/dbraw/zinc/50/67/31/526506731.db2.gz HXMJMUSQQIQLTP-FQEVSTJZSA-N 0 1 418.497 3.140 10 0 HGAEMN CC(C)S(=O)(=O)NC[C@H]1CCC2(CCN(Cc3nc4ccccc4s3)CC2)O1 ZINC000064015155 558961540 /nfs/dbraw/zinc/96/15/40/558961540.db2.gz QGDNUHFXZYHXLJ-MRXNPFEDSA-N 0 1 423.604 3.138 10 0 HGAEMN Cc1ccc(Cn2c3n[nH]c(=S)n3c3cc(C(=O)NC(C)C)ccc3c2=O)cc1 ZINC000013363165 569412012 /nfs/dbraw/zinc/41/20/12/569412012.db2.gz IUUKGQMISVSPDG-UHFFFAOYSA-N 0 1 407.499 3.202 10 0 HGAEMN CCC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340820 571313906 /nfs/dbraw/zinc/31/39/06/571313906.db2.gz IBBWTZACTQOCOW-IBGZPJMESA-N 0 1 400.542 3.360 10 0 HGAEMN COc1ccc(CN[C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)cc1F ZINC000015066035 132461142 /nfs/dbraw/zinc/46/11/42/132461142.db2.gz PKMBCODZOOZORA-GOSISDBHSA-N 0 1 400.498 3.264 10 0 HGAEMN CCc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCCOC)C4=O)CC2)cc1 ZINC000012513650 536176389 /nfs/dbraw/zinc/17/63/89/536176389.db2.gz IMGOQAIKYKTOAI-UHFFFAOYSA-N 0 1 421.541 3.204 10 0 HGAEMN CCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)n[nH]2)cc1 ZINC000015726000 558750553 /nfs/dbraw/zinc/75/05/53/558750553.db2.gz SJYSWVABOUYNJH-UHFFFAOYSA-N 0 1 410.518 3.340 10 0 HGAEMN NC(=O)c1c[nH]nc1[C@H]1CCCN(CCOC(c2ccccc2)c2ccccc2)C1 ZINC000583623074 560776548 /nfs/dbraw/zinc/77/65/48/560776548.db2.gz PNHIMHOMUCLANF-FQEVSTJZSA-N 0 1 404.514 3.494 10 0 HGAEMN CCC[C@@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340821 571313940 /nfs/dbraw/zinc/31/39/40/571313940.db2.gz IBBWTZACTQOCOW-LJQANCHMSA-N 0 1 400.542 3.360 10 0 HGAEMN COc1ccc(CN[C@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)c(F)c1 ZINC000012075817 132353545 /nfs/dbraw/zinc/35/35/45/132353545.db2.gz DRMKPMCLEBSJMZ-IBGZPJMESA-N 0 1 400.498 3.264 10 0 HGAEMN O=C1CC[C@@H]2CN(Cc3cc4c(cc3Cl)OCO4)CC[C@@H]2N1Cc1cccnc1 ZINC000011996180 558306672 /nfs/dbraw/zinc/30/66/72/558306672.db2.gz LAXZPYGKRNFOEJ-APWZRJJASA-N 0 1 413.905 3.477 10 0 HGAEMN COc1ccc(CN[C@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)cc1F ZINC000015066036 568748948 /nfs/dbraw/zinc/74/89/48/568748948.db2.gz PKMBCODZOOZORA-SFHVURJKSA-N 0 1 400.498 3.264 10 0 HGAEMN COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)NCc3ccccc3)C2)CC1 ZINC000055252533 569396694 /nfs/dbraw/zinc/39/66/94/569396694.db2.gz RTYRKZMENWXKPH-OAQYLSRUSA-N 0 1 408.546 3.191 10 0 HGAEMN CC(C)c1ccc(C(=O)N2CCC[C@H](c3[nH]ncc3C(=O)N3CCOCC3)C2)s1 ZINC000328607117 569418642 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