smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1sccc1S(N)(=O)=O ZINC000217812933 206365205 /nfs/dbraw/zinc/36/52/05/206365205.db2.gz NBRIXNNEPNMFRU-UHFFFAOYSA-N 0 1 368.415 1.683 50 70 FDIAMN Cc1nnc(SCCNC(=O)[C@@H](C)Oc2ccc3c(c2)OCO3)[nH]1 ZINC000218218269 526531118 /nfs/dbraw/zinc/53/11/18/526531118.db2.gz DENAEVCVYPKXKP-SECBINFHSA-N 0 1 350.400 1.518 50 70 FDIAMN CC[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1nc2ccc(C)cc2[nH]1 ZINC000217149036 206362912 /nfs/dbraw/zinc/36/29/12/206362912.db2.gz GVUCKTTVARJEKC-LBPRGKRZSA-N 0 1 355.398 1.297 50 70 FDIAMN C[C@H](O)c1cc2n(n1)CCCN(C(=O)CCc1n[nH]c3c1CCCC3)C2 ZINC000217207109 525852313 /nfs/dbraw/zinc/85/23/13/525852313.db2.gz MMBULCBJWPRNLJ-ZDUSSCGKSA-N 0 1 357.458 1.903 50 70 FDIAMN CC1CCN(Cc2ccc(C(=O)NCCSc3nnnn3C)o2)CC1 ZINC000218768709 206375151 /nfs/dbraw/zinc/37/51/51/206375151.db2.gz GNUAOGVZBYMQCI-UHFFFAOYSA-N 0 1 364.475 1.557 50 70 FDIAMN CCc1nc(SCC(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)n[nH]1 ZINC000218123688 522133018 /nfs/dbraw/zinc/13/30/18/522133018.db2.gz TVMIBTDWNJPZOF-STQMWFEESA-N 0 1 354.476 1.407 50 70 FDIAMN CCc1n[nH]c(SCC(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)n1 ZINC000218123688 522133023 /nfs/dbraw/zinc/13/30/23/522133023.db2.gz TVMIBTDWNJPZOF-STQMWFEESA-N 0 1 354.476 1.407 50 70 FDIAMN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(C2CCC2)n[nH]1 ZINC000217704046 206365625 /nfs/dbraw/zinc/36/56/25/206365625.db2.gz CZUKKDMPNJUXPM-LBPRGKRZSA-N 0 1 354.370 1.152 50 70 FDIAMN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C2CCC2)n1 ZINC000217704046 206365629 /nfs/dbraw/zinc/36/56/29/206365629.db2.gz CZUKKDMPNJUXPM-LBPRGKRZSA-N 0 1 354.370 1.152 50 70 FDIAMN COc1ccc([C@H](NC(=O)CCc2n[nH]c(C)c2C)[C@H]2C[C@@H](O)C2)cn1 ZINC000218491823 525365842 /nfs/dbraw/zinc/36/58/42/525365842.db2.gz BNTFDRVHFATSIB-DOXZYTNZSA-N 0 1 358.442 1.991 50 70 FDIAMN Cn1c(CO)nnc1[C@H]1CCCN(C(=O)c2cc(-c3ccsc3)[nH]n2)C1 ZINC000217161792 537451634 /nfs/dbraw/zinc/45/16/34/537451634.db2.gz VSILWERFHCNFJW-NSHDSACASA-N 0 1 372.454 1.779 50 70 FDIAMN CN1C[C@@]2(CCN(C(=O)CN3CCC(c4ccccc4)CC3)C2)OC1=O ZINC000217391347 206363459 /nfs/dbraw/zinc/36/34/59/206363459.db2.gz AOXYZISJXRTROC-HXUWFJFHSA-N 0 1 357.454 1.919 50 70 FDIAMN Cc1nc([C@H]2CCCN2C(=O)CN2C(=O)COc3ccc(C)cc32)n[nH]1 ZINC000218748524 132273272 /nfs/dbraw/zinc/27/32/72/132273272.db2.gz VWMCRNVZUZCAMA-CYBMUJFWSA-N 0 1 355.398 1.511 50 70 FDIAMN CC(C)c1nc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)n[nH]1 ZINC000218280791 519866053 /nfs/dbraw/zinc/86/60/53/519866053.db2.gz OARZPACWPIPOQX-ZDUSSCGKSA-N 0 1 370.413 1.767 50 70 FDIAMN CC(C)c1n[nH]c(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)n1 ZINC000218280791 519866055 /nfs/dbraw/zinc/86/60/55/519866055.db2.gz OARZPACWPIPOQX-ZDUSSCGKSA-N 0 1 370.413 1.767 50 70 FDIAMN O=C(CN1CCCCCC1)N[C@@H]1CCOC[C@H]1Oc1ccc(CO)cc1 ZINC000218157161 526740261 /nfs/dbraw/zinc/74/02/61/526740261.db2.gz AJZRMDHUIYYGGL-RTBURBONSA-N 0 1 362.470 1.707 50 70 FDIAMN O=C(COc1ccc(-n2cnnn2)cc1)NCc1n[nH]c2c1CCCCC2 ZINC000218214851 526946487 /nfs/dbraw/zinc/94/64/87/526946487.db2.gz WQSGSBJDXDVSKS-UHFFFAOYSA-N 0 1 367.413 1.350 50 70 FDIAMN CCCN1C(=O)N[C@H](CC(=O)N(C)Cc2nc3ccc(F)cc3[nH]2)C1=O ZINC000217603894 521701163 /nfs/dbraw/zinc/70/11/63/521701163.db2.gz LAITZNDKCYWUJD-CYBMUJFWSA-N 0 1 361.377 1.381 50 70 FDIAMN Cc1nc(N2CCCCC2)ncc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C ZINC000218454563 132273061 /nfs/dbraw/zinc/27/30/61/132273061.db2.gz VLAAAWHBOIMYJI-XLNGHYISSA-N 0 1 359.474 1.223 50 70 FDIAMN Cn1cnc(-c2ccc(NC(=O)N3CCN(C4CCOCC4)CC3)cc2)n1 ZINC000160930962 524998729 /nfs/dbraw/zinc/99/87/29/524998729.db2.gz FZQSOBDWHSYURJ-UHFFFAOYSA-N 0 1 370.457 1.811 50 70 FDIAMN C[C@H](O)c1cc2n(n1)CCN(C(=O)C1CCN(Cc3ccco3)CC1)C2 ZINC000217749577 525852848 /nfs/dbraw/zinc/85/28/48/525852848.db2.gz OVBXQQOKFNQGNM-AWEZNQCLSA-N 0 1 358.442 1.784 50 70 FDIAMN O=C(NC[C@@H](c1cccnc1)N1CCOCC1)c1n[nH]c2ccccc21 ZINC000216912169 526492032 /nfs/dbraw/zinc/49/20/32/526492032.db2.gz YERLEEJEGVGXMD-KRWDZBQOSA-N 0 1 351.410 1.761 50 70 FDIAMN CC[C@@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1nc2ccc(C)cc2[nH]1 ZINC000217149026 537452930 /nfs/dbraw/zinc/45/29/30/537452930.db2.gz GVUCKTTVARJEKC-GFCCVEGCSA-N 0 1 355.398 1.297 50 70 FDIAMN O=C(N[C@@H]1COCC[C@H]1Oc1ccc(CO)cc1)c1[nH]nc2c1CCC2 ZINC000218321133 537463195 /nfs/dbraw/zinc/46/31/95/537463195.db2.gz PUWLCIGIQFQSBC-IAGOWNOFSA-N 0 1 357.410 1.357 50 70 FDIAMN O=C(c1nn(-c2ccc(F)cc2)cc1Br)N1CCNCC1 ZINC000159424199 526927120 /nfs/dbraw/zinc/92/71/20/526927120.db2.gz IEUOHRHUKGKWNN-UHFFFAOYSA-N 0 1 353.195 1.819 50 70 FDIAMN O=C(C1CCN(Cc2ccco2)CC1)N1CCCn2nc(CO)cc2C1 ZINC000217470520 526304134 /nfs/dbraw/zinc/30/41/34/526304134.db2.gz HDCSFAXVJHBZIG-UHFFFAOYSA-N 0 1 358.442 1.613 50 70 FDIAMN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2ccco2)n[nH]1 ZINC000217927546 537456801 /nfs/dbraw/zinc/45/68/01/537456801.db2.gz OQSXGAPHLNHTRL-NSHDSACASA-N 0 1 366.337 1.144 50 70 FDIAMN O=C(NC[C@H](c1cccnc1)N1CCOCC1)c1n[nH]c2ccccc21 ZINC000216912197 526580425 /nfs/dbraw/zinc/58/04/25/526580425.db2.gz YERLEEJEGVGXMD-QGZVFWFLSA-N 0 1 351.410 1.761 50 70 FDIAMN Cc1nc(CC(=O)N2CCCn3nc([C@H](O)CN(C)C)cc3C2)cs1 ZINC000218586248 526787644 /nfs/dbraw/zinc/78/76/44/526787644.db2.gz GLKYRRNUIDVDQH-MRXNPFEDSA-N 0 1 363.487 1.218 50 70 FDIAMN Cc1[nH]nc(CCC(=O)N[C@@H]2COCC[C@@H]2OCc2ccccn2)c1C ZINC000218675870 537465539 /nfs/dbraw/zinc/46/55/39/537465539.db2.gz MSSDAGMAKOYORA-MSOLQXFVSA-N 0 1 358.442 1.845 50 70 FDIAMN CN(C)C[C@H](O)c1cc2n(n1)CCCN(C(=O)CCc1cccnc1)C2 ZINC000218350228 521860990 /nfs/dbraw/zinc/86/09/90/521860990.db2.gz ZTEOJFWUZJPEFI-SFHVURJKSA-N 0 1 357.458 1.238 50 70 FDIAMN Cc1nc([C@H](C)NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)n[nH]1 ZINC000217452675 527059838 /nfs/dbraw/zinc/05/98/38/527059838.db2.gz YUVDQBVZRCYKCF-ZDUSSCGKSA-N 0 1 355.442 1.772 50 70 FDIAMN C[C@@H](O)c1cc2n(n1)CCN(CCN1CCN(c3ccccc3)CC1)C2 ZINC000217929491 132272663 /nfs/dbraw/zinc/27/26/63/132272663.db2.gz DXCUKSZGQODVEW-QGZVFWFLSA-N 0 1 355.486 1.574 50 70 FDIAMN Cn1c(CO)nnc1[C@@H]1CCCN(C(=O)CCN2Cc3ccccc3C2)C1 ZINC000217471386 527064241 /nfs/dbraw/zinc/06/42/41/527064241.db2.gz OGEHHFLGGAJZHW-QGZVFWFLSA-N 0 1 369.469 1.419 50 70 FDIAMN Cc1nc2c(cccc2C(=O)N2CCCn3nc([C@H](O)CO)cc3C2)[nH]1 ZINC000217560039 537455219 /nfs/dbraw/zinc/45/52/19/537455219.db2.gz SEOQPUAEXNWCHK-MRXNPFEDSA-N 0 1 355.398 1.140 50 70 FDIAMN Cn1cc(C(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)c(=O)[nH]c1=O ZINC000217117145 537451548 /nfs/dbraw/zinc/45/15/48/537451548.db2.gz RTBBWTAMUWRZLU-UHFFFAOYSA-N 0 1 371.372 1.109 50 70 FDIAMN COCCc1noc([C@H]2CCCCN2C(=O)c2ccc3[nH]nnc3c2)n1 ZINC000218691130 537465021 /nfs/dbraw/zinc/46/50/21/537465021.db2.gz LGRRXSWJWYMDLE-CQSZACIVSA-N 0 1 356.386 1.897 50 70 FDIAMN CN(C)C[C@@H](O)c1cc2n(n1)CCCN(C(=O)CCc1cccnc1)C2 ZINC000218350145 521828638 /nfs/dbraw/zinc/82/86/38/521828638.db2.gz ZTEOJFWUZJPEFI-GOSISDBHSA-N 0 1 357.458 1.238 50 70 FDIAMN Cc1nnc(SCCNC(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)[nH]1 ZINC000218058895 526531248 /nfs/dbraw/zinc/53/12/48/526531248.db2.gz OEXGDBBUVJSSBW-NSHDSACASA-N 0 1 363.418 1.514 50 70 FDIAMN O=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2[nH]nnc2c1 ZINC000218132886 222677243 /nfs/dbraw/zinc/67/72/43/222677243.db2.gz GRTBZRJNLCGPTJ-CABCVRRESA-N 0 1 359.411 1.519 50 70 FDIAMN CN1CCCNC(=O)C12CCN(C(=O)CCc1ccc(F)c(F)c1)CC2 ZINC000216997999 537451727 /nfs/dbraw/zinc/45/17/27/537451727.db2.gz UVVWOBPMNWDXDK-UHFFFAOYSA-N 0 1 365.424 1.710 50 70 FDIAMN Cc1nnc(SCCNC(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)[nH]1 ZINC000218058824 526532132 /nfs/dbraw/zinc/53/21/32/526532132.db2.gz OEXGDBBUVJSSBW-LLVKDONJSA-N 0 1 363.418 1.514 50 70 FDIAMN Cc1nc([C@@H](C)NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)n[nH]1 ZINC000217452593 527026108 /nfs/dbraw/zinc/02/61/08/527026108.db2.gz YUVDQBVZRCYKCF-CYBMUJFWSA-N 0 1 355.442 1.772 50 70 FDIAMN O=C(c1n[nH]c2c1CCC2)N1CCc2nc(-c3cccc(CO)c3)[nH]c2C1 ZINC000218184918 537461954 /nfs/dbraw/zinc/46/19/54/537461954.db2.gz SVSJYFWCZHHQJJ-UHFFFAOYSA-N 0 1 363.421 1.979 50 70 FDIAMN C[C@@H](O)c1cc2n(n1)CCN(C(=O)C1CCN(Cc3ccco3)CC1)C2 ZINC000217749489 525864446 /nfs/dbraw/zinc/86/44/46/525864446.db2.gz OVBXQQOKFNQGNM-CQSZACIVSA-N 0 1 358.442 1.784 50 70 FDIAMN O=C(c1ccncc1)N1CCC(N2CCCn3nc(CO)cc3C2)CC1 ZINC000217031252 537452088 /nfs/dbraw/zinc/45/20/88/537452088.db2.gz LSYPSUPCTPWWQX-UHFFFAOYSA-N 0 1 355.442 1.281 50 70 FDIAMN Cc1ccc2oc(=O)n(CCC(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3N(C)C)c2c1 ZINC000218499975 537463622 /nfs/dbraw/zinc/46/36/22/537463622.db2.gz VFOOLPWWGMAEQQ-QRVDHSFSSA-N 0 1 359.426 1.127 50 70 FDIAMN CC(=O)c1cc(CN2CCCn3nc([C@H](O)CN(C)C)cc3C2)n(C)c1 ZINC000218735862 568248923 /nfs/dbraw/zinc/24/89/23/568248923.db2.gz URDKWRMHKODORQ-LJQANCHMSA-N 0 1 359.474 1.425 50 70 FDIAMN CC(C)Cc1cc(C(=O)N2CCC[C@H](CN3CCOCC3)C2)[nH]c(=O)n1 ZINC000216986533 519429999 /nfs/dbraw/zinc/42/99/99/519429999.db2.gz NRKWNXZQOUAACG-OAHLLOKOSA-N 0 1 362.474 1.153 50 70 FDIAMN CN1C[C@]2(CCN(C(=O)CN3CCC(c4ccccc4)CC3)C2)OC1=O ZINC000217391427 568181380 /nfs/dbraw/zinc/18/13/80/568181380.db2.gz AOXYZISJXRTROC-FQEVSTJZSA-N 0 1 357.454 1.919 50 70 FDIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC1(c2ccccc2)CCOCC1 ZINC000217423349 568183044 /nfs/dbraw/zinc/18/30/44/568183044.db2.gz NPHGQWRKJJOIPX-SFHVURJKSA-N 0 1 370.453 1.322 50 70 FDIAMN OC[C@@H](O)c1cc2n(n1)CCCN(C1CCN(c3ccccc3)CC1)C2 ZINC000217903955 527585233 /nfs/dbraw/zinc/58/52/33/527585233.db2.gz MACZUPBVLLDINY-HXUWFJFHSA-N 0 1 356.470 1.784 50 70 FDIAMN Cc1cc2c(cc1C(=O)N1CCC3(CC1)C(=O)NCCCN3C)OCCO2 ZINC000218624506 537465474 /nfs/dbraw/zinc/46/54/74/537465474.db2.gz YTOPWIDJDLOOPO-UHFFFAOYSA-N 0 1 373.453 1.193 50 70 FDIAMN Cc1nnc(SCCNC(=O)[C@H](C)Oc2ccc3c(c2)OCO3)[nH]1 ZINC000218218338 526532105 /nfs/dbraw/zinc/53/21/05/526532105.db2.gz DENAEVCVYPKXKP-VIFPVBQESA-N 0 1 350.400 1.518 50 70 FDIAMN CN(C)CCNc1c(=O)c(=O)c1N1CCN(c2ccc(Cl)cc2)CC1 ZINC000218219616 521791865 /nfs/dbraw/zinc/79/18/65/521791865.db2.gz HHTPIOSKHQPTED-UHFFFAOYSA-N 0 1 362.861 1.236 50 70 FDIAMN O=C(CCN1CCCn2nc([C@H](O)C3CC3)cc2C1)NCc1ccco1 ZINC000218577064 526486544 /nfs/dbraw/zinc/48/65/44/526486544.db2.gz OBEQKFGOWFBCCF-LJQANCHMSA-N 0 1 358.442 1.832 50 70 FDIAMN CCc1oc(C(=O)N2CCn3nc(CO)cc3C2)cc1CN1CCCC1 ZINC000217009408 522982752 /nfs/dbraw/zinc/98/27/52/522982752.db2.gz OBSDSVMEVMIBGU-UHFFFAOYSA-N 0 1 358.442 1.783 50 70 FDIAMN Cc1ccc2nc([C@@H](NC(=O)c3c[nH]c4ncnn4c3=O)C(C)C)[nH]c2c1 ZINC000217104103 537452720 /nfs/dbraw/zinc/45/27/20/537452720.db2.gz VYDIASCSDJGTGC-AWEZNQCLSA-N 0 1 365.397 1.729 50 70 FDIAMN O=C(c1cccs1)N1CCC(N2CCCn3nc(CO)cc3C2)CC1 ZINC000217608632 537455827 /nfs/dbraw/zinc/45/58/27/537455827.db2.gz OUJAUWUFWCOKLM-UHFFFAOYSA-N 0 1 360.483 1.947 50 70 FDIAMN CC(C)(Oc1ccc2c(c1)CCC2)C(=O)N1CCN(Cc2nnc[nH]2)CC1 ZINC000218438086 519379895 /nfs/dbraw/zinc/37/98/95/519379895.db2.gz WGCZMMGHFFOTPT-UHFFFAOYSA-N 0 1 369.469 1.795 50 70 FDIAMN Cc1cc(CNC(=O)c2ccc3c(c2)nc(N2CC[C@H](O)C2)n3C)n[nH]1 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