smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc2c1nc(N1CCn3nc([C@@H](O)CO)cc3C1)nc2N ZINC000217026169 241233143 /nfs/dbraw/zinc/23/31/43/241233143.db2.gz HMVHTVOTWCESCN-NSHDSACASA-N 0 0 330.352 -0.812 50 70 EBIARN O=C(c1cc2ncccn2n1)N1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217212868 241242791 /nfs/dbraw/zinc/24/27/91/241242791.db2.gz SUKKRHJDKINXJI-AWEZNQCLSA-N 0 0 342.359 -0.002 50 70 EBIARN Cc1nc(N2CCN(CC(=O)NCc3ccccn3)C[C@@H](O)C2)no1 ZINC000217392107 241246354 /nfs/dbraw/zinc/24/63/54/241246354.db2.gz WBAPAMLRYNHGJR-CQSZACIVSA-N 0 0 346.391 -0.428 50 70 EBIARN CN(CC(=O)NCc1ccc2nonc2c1)[C@@H]1CCS(=O)(=O)C1 ZINC000218332121 241314642 /nfs/dbraw/zinc/31/46/42/241314642.db2.gz ZTFDSCHOMVTYCV-LLVKDONJSA-N 0 0 338.389 -0.042 50 70 EBIARN CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cn1nc(C)c(C)cc1=O ZINC000218139979 534674643 /nfs/dbraw/zinc/67/46/43/534674643.db2.gz UIRMIHNYFQHVMH-MSQAHXEGSA-N 0 0 334.376 -0.732 50 70 EBIARN CN(CCc1nccs1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000159632697 522993718 /nfs/dbraw/zinc/99/37/18/522993718.db2.gz ZOKBUJAHYFYDOX-UHFFFAOYSA-N 0 0 344.418 -0.596 50 70 EBIARN O=C(C1CCS(=O)(=O)CC1)N1CCCn2nc(CO)cc2C1 ZINC000217776473 241274799 /nfs/dbraw/zinc/27/47/99/241274799.db2.gz ACRBRKVEANMZBN-UHFFFAOYSA-N 0 0 327.406 -0.068 50 70 EBIARN Cn1cnc(S(=O)(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)c1 ZINC000217789998 241275568 /nfs/dbraw/zinc/27/55/68/241275568.db2.gz ALYUOCLBJWZZSV-MRVPVSSYSA-N 0 0 330.391 -0.122 50 70 EBIARN O=C(CCCn1cncn1)N1CCN(c2ccnc3nncn32)CC1 ZINC000217193734 241242660 /nfs/dbraw/zinc/24/26/60/241242660.db2.gz QPHINVJOGBTPPW-UHFFFAOYSA-N 0 0 341.379 -0.155 50 70 EBIARN O=C(CN1CCCn2nc([C@H](O)CO)cc2C1)NCc1ccccn1 ZINC000217686836 241267523 /nfs/dbraw/zinc/26/75/23/241267523.db2.gz UNWLCOGNOGEWQN-MRXNPFEDSA-N 0 0 345.403 -0.174 50 70 EBIARN Cc1cc(=O)[nH]c(CCNC(=O)CSc2nnc(N)s2)n1 ZINC000216914351 241224014 /nfs/dbraw/zinc/22/40/14/241224014.db2.gz DADPSFYFGSBRHP-UHFFFAOYSA-N 0 0 326.407 -0.037 50 70 EBIARN O=C(c1ccn2cnnc2c1)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000216943010 241225622 /nfs/dbraw/zinc/22/56/22/241225622.db2.gz HPXFCEQSVHKVMZ-ZDUSSCGKSA-N 0 0 328.332 -0.393 50 70 EBIARN O=C(CCn1ccc(=O)[nH]c1=O)N1CCCn2nc(CO)cc2C1 ZINC000217879886 241281105 /nfs/dbraw/zinc/28/11/05/241281105.db2.gz CVEQYKZSCWEEMU-UHFFFAOYSA-N 0 0 333.348 -0.952 50 70 EBIARN O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000218637849 380764941 /nfs/dbraw/zinc/76/49/41/380764941.db2.gz FETQEHQHZPOWMY-UHFFFAOYSA-N 0 0 341.335 -0.964 50 70 EBIARN O=c1[nH]c2ccc(S(=O)(=O)N3CCn4nc(CO)cc4C3)cc2[nH]1 ZINC000217147437 241237754 /nfs/dbraw/zinc/23/77/54/241237754.db2.gz XGMMCERKMPNSKP-UHFFFAOYSA-N 0 0 349.372 -0.251 50 70 EBIARN COCCn1cncc1CN1CCN(c2nccc(N)n2)C[C@@H](O)C1 ZINC000217832376 241277304 /nfs/dbraw/zinc/27/73/04/241277304.db2.gz XWEBPNNSISQKKS-AWEZNQCLSA-N 0 0 347.423 -0.415 50 70 EBIARN O=C(NCc1c[nH]c(=O)[nH]c1=O)c1ccccc1N1CCOCC1 ZINC000217848139 241279642 /nfs/dbraw/zinc/27/96/42/241279642.db2.gz QWDWCOUKNCHISW-UHFFFAOYSA-N 0 0 330.344 -0.170 50 70 EBIARN Cc1ccn2c(nnc2C(=O)N2CCn3nc([C@@H](O)CO)cc3C2)n1 ZINC000217968887 241287188 /nfs/dbraw/zinc/28/71/88/241287188.db2.gz GWSFCMINWIWVCP-LBPRGKRZSA-N 0 0 343.347 -0.689 50 70 EBIARN CS(=O)(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1csnc1N ZINC000218181894 241303852 /nfs/dbraw/zinc/30/38/52/241303852.db2.gz DEOVRFDZLYCLBV-VCGXYPBASA-N 0 0 332.407 -0.840 50 70 EBIARN OCCNc1cc(N2CCCn3nc([C@H](O)CO)cc3C2)ncn1 ZINC000217694393 241268402 /nfs/dbraw/zinc/26/84/02/241268402.db2.gz XSCSHWJZVRTTEZ-CYBMUJFWSA-N 0 0 334.380 -0.487 50 70 EBIARN Cc1cccc([C@H](C(=O)N2CCN(S(N)(=O)=O)CC2)N(C)C)c1 ZINC000216996872 241229584 /nfs/dbraw/zinc/22/95/84/241229584.db2.gz NLYSLJNJULLNGY-CQSZACIVSA-N 0 0 340.449 -0.055 50 70 EBIARN CN(C)S(=O)(=O)CCNC(=O)C[C@H]1Oc2ccccc2NC1=O ZINC000218369974 289245728 /nfs/dbraw/zinc/24/57/28/289245728.db2.gz VGRUUNVLCPUYEN-GFCCVEGCSA-N 0 0 341.389 -0.216 50 70 EBIARN CC1(C)NC(=O)N(CC(=O)NCc2nc(-c3ncccn3)no2)C1=O ZINC000218522631 534974559 /nfs/dbraw/zinc/97/45/59/534974559.db2.gz IBAJBXIWFZKCKJ-UHFFFAOYSA-N 0 0 345.319 -0.527 50 70 EBIARN Cn1ncc2c1nc(N1CCn3nc([C@H](O)CO)cc3C1)nc2N ZINC000217026213 241234089 /nfs/dbraw/zinc/23/40/89/241234089.db2.gz HMVHTVOTWCESCN-LLVKDONJSA-N 0 0 330.352 -0.812 50 70 EBIARN Nc1n[nH]c(C(=O)N2CCCn3nc([C@H](O)CO)cc3C2)c1Cl ZINC000217140948 241238182 /nfs/dbraw/zinc/23/81/82/241238182.db2.gz VRASAHDUHWWAPB-SECBINFHSA-N 0 0 340.771 -0.086 50 70 EBIARN O=C(c1ccn2cnnc2c1)N1CCCn2nc([C@H](O)CO)cc2C1 ZINC000217198009 241242240 /nfs/dbraw/zinc/24/22/40/241242240.db2.gz WIBUCYQCFXVEFR-CQSZACIVSA-N 0 0 342.359 -0.002 50 70 EBIARN O=C(c1ccn2cnnc2c1)N1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217198003 241240188 /nfs/dbraw/zinc/24/01/88/241240188.db2.gz WIBUCYQCFXVEFR-AWEZNQCLSA-N 0 0 342.359 -0.002 50 70 EBIARN Cc1cc(C)nc(NCC(=O)N2CCN(S(C)(=O)=O)CC2)n1 ZINC000218470843 241324618 /nfs/dbraw/zinc/32/46/18/241324618.db2.gz VGZFFYVQKBHZFO-UHFFFAOYSA-N 0 0 327.410 -0.391 50 70 EBIARN Cc1cc(C(=O)N[C@@H]2C[C@@H]3OCC[C@H]23)c2c(=O)[nH]c(=O)n(C)c2n1 ZINC000217373885 378425933 /nfs/dbraw/zinc/42/59/33/378425933.db2.gz IVCOZXWZNBGINI-IEBDPFPHSA-N 0 0 330.344 -0.163 50 70 EBIARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1C1CN(S(=O)(=O)N2CCCC2)C1 ZINC000217742577 534973667 /nfs/dbraw/zinc/97/36/67/534973667.db2.gz HNFPNULASNRVJV-BETUJISGSA-N 0 0 339.417 -0.038 50 70 EBIARN Cn1nc(C(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C2)ccc1=O ZINC000217728798 241272663 /nfs/dbraw/zinc/27/26/63/241272663.db2.gz QMKBHFNGKBMCPF-RYUDHWBXSA-N 0 0 342.355 -0.444 50 70 EBIARN COc1ncc(C(=O)N2CCn3nc([C@@H](O)CO)cc3C2)nc1OC ZINC000217178947 241238719 /nfs/dbraw/zinc/23/87/19/241238719.db2.gz DAUGNJOYYYKKPV-LBPRGKRZSA-N 0 0 349.347 -0.628 50 70 EBIARN Nc1n[nH]c(C(=O)N2CCCn3nc([C@@H](O)CO)cc3C2)c1Cl ZINC000217140940 241239633 /nfs/dbraw/zinc/23/96/33/241239633.db2.gz VRASAHDUHWWAPB-VIFPVBQESA-N 0 0 340.771 -0.086 50 70 EBIARN Cc1nc(CN2CCN(C(=O)C[C@H]3C=CS(=O)(=O)C3)CC2)no1 ZINC000218170533 241304560 /nfs/dbraw/zinc/30/45/60/241304560.db2.gz GAKKUJVRNBLPHD-GFCCVEGCSA-N 0 0 340.405 -0.029 50 70 EBIARN O=C(c1nc[nH]n1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000218641592 380766911 /nfs/dbraw/zinc/76/69/11/380766911.db2.gz QDEBOYZBQGCKHZ-UHFFFAOYSA-N 0 0 326.324 -0.862 50 70 EBIARN CN(C)S(=O)(=O)CCCN1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217364819 536075464 /nfs/dbraw/zinc/07/54/64/536075464.db2.gz VKTBGZVUSBHDAE-ZDUSSCGKSA-N 0 0 332.426 -0.994 50 70 EBIARN COC(=O)CNC(=O)C[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000218566657 241331505 /nfs/dbraw/zinc/33/15/05/241331505.db2.gz ONRLWXTXQMYMTO-NSHDSACASA-N 0 0 335.316 -0.201 50 70 EBIARN Cc1cc(C)n(CC(=O)N2CCn3nc([C@@H](O)CO)cc3C2)c(=O)n1 ZINC000217092798 241235346 /nfs/dbraw/zinc/23/53/46/241235346.db2.gz ACRNODGMPFGYQG-AWEZNQCLSA-N 0 0 347.375 -0.875 50 70 EBIARN O=C(c1[nH]nc2c1COCC2)N1CCn2nc([C@H](O)CO)cc2C1 ZINC000217351353 241244166 /nfs/dbraw/zinc/24/41/66/241244166.db2.gz WIEJZATYYLLYBE-CYBMUJFWSA-N 0 0 333.348 -0.639 50 70 EBIARN Cc1nnnn1CCC(=O)N1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217030149 241232327 /nfs/dbraw/zinc/23/23/27/241232327.db2.gz JKKAMZZKKPXNTO-ZDUSSCGKSA-N 0 0 335.368 -0.974 50 70 EBIARN O=C(c1c[nH]c(=O)c(Cl)c1)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217165370 241239019 /nfs/dbraw/zinc/23/90/19/241239019.db2.gz OYJZWXUBOBHUTA-LBPRGKRZSA-N 0 0 338.751 -0.094 50 70 EBIARN COc1ncc(C(=O)N2CCn3nc([C@H](O)CO)cc3C2)nc1OC ZINC000217178953 241239529 /nfs/dbraw/zinc/23/95/29/241239529.db2.gz DAUGNJOYYYKKPV-GFCCVEGCSA-N 0 0 349.347 -0.628 50 70 EBIARN O=C(c1cc2ncccn2n1)N1CCCn2nc([C@H](O)CO)cc2C1 ZINC000217212875 241240359 /nfs/dbraw/zinc/24/03/59/241240359.db2.gz SUKKRHJDKINXJI-CQSZACIVSA-N 0 0 342.359 -0.002 50 70 EBIARN O=C(N1CCn2nc([C@H](O)CO)cc2C1)C1(Cn2ccnc2)CC1 ZINC000217397594 241249171 /nfs/dbraw/zinc/24/91/71/241249171.db2.gz KHHBJBPGKVKHNU-CQSZACIVSA-N 0 0 331.376 -0.072 50 70 EBIARN NC(=O)c1ccc(O[C@@H]2CCOC[C@H]2NC(=O)Cn2nccn2)cc1 ZINC000217991049 241290060 /nfs/dbraw/zinc/29/00/60/241290060.db2.gz DZPUVFCEFRRHMI-ZIAGYGMSSA-N 0 0 345.359 -0.270 50 70 EBIARN Cc1cc(C)n(CC(=O)N2CCN(Cc3nccn3C)CC2)c(=O)n1 ZINC000218186727 241304243 /nfs/dbraw/zinc/30/42/43/241304243.db2.gz FBKSQDDYIQOOBX-UHFFFAOYSA-N 0 0 344.419 -0.062 50 70 EBIARN O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CCO)CC1 ZINC000218322052 241314710 /nfs/dbraw/zinc/31/47/10/241314710.db2.gz OITUQXYYFPEQAG-UHFFFAOYSA-N 0 0 330.388 -0.008 50 70 EBIARN COCCc1nc(CNC(=O)CN2C(=O)NC(=O)C2(C)C)no1 ZINC000218577987 536835425 /nfs/dbraw/zinc/83/54/25/536835425.db2.gz RRPPAKLVHADCCB-UHFFFAOYSA-N 0 0 325.325 -0.795 50 70 EBIARN Cn1nc(C(=O)N2CC(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C2)ccc1=O ZINC000217728878 241273266 /nfs/dbraw/zinc/27/32/66/241273266.db2.gz QMKBHFNGKBMCPF-VXGBXAGGSA-N 0 0 342.355 -0.444 50 70 EBIARN Cn1nc(C(=O)N2CC(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)C2)ccc1=O ZINC000217728715 241273295 /nfs/dbraw/zinc/27/32/95/241273295.db2.gz QMKBHFNGKBMCPF-TXEJJXNPSA-N 0 0 342.355 -0.444 50 70 EBIARN C[C@@H](NS(C)(=O)=O)C(=O)NCc1nc(-c2cccnc2)no1 ZINC000218463400 241323874 /nfs/dbraw/zinc/32/38/74/241323874.db2.gz IFIRUGMCAVIIAT-MRVPVSSYSA-N 0 0 325.350 -0.315 50 70 EBIARN C[C@@H](O)c1cc2n(n1)CCN(Cc1nc3c(cnn3C)c(=O)[nH]1)C2 ZINC000217875953 241280784 /nfs/dbraw/zinc/28/07/84/241280784.db2.gz PTDBAELLQULFST-SECBINFHSA-N 0 0 329.364 -0.078 50 70 EBIARN O=C(c1cccn2cnnc12)N1CCCn2nc([C@H](O)CO)cc2C1 ZINC000217018656 241229687 /nfs/dbraw/zinc/22/96/87/241229687.db2.gz XOHTZDIFPSOPNB-CQSZACIVSA-N 0 0 342.359 -0.002 50 70 EBIARN Cc1[nH][nH]c(=O)c1CC(=O)N1CCCn2nc([C@H](O)CO)cc2C1 ZINC000216964817 241230771 /nfs/dbraw/zinc/23/07/71/241230771.db2.gz ANNGMJQNPIOHES-CYBMUJFWSA-N 0 0 335.364 -0.791 50 70 EBIARN Nc1nnnn1CC(=O)N[C@@H]1COCC[C@H]1OCc1ccccn1 ZINC000218048259 241293842 /nfs/dbraw/zinc/29/38/42/241293842.db2.gz NTZIZLYKFXVBSQ-VXGBXAGGSA-N 0 0 333.352 -0.859 50 70 EBIARN Cn1c2cc(C(=O)N[C@@H]3CCOC[C@H]3OCC(N)=O)ccc2oc1=O ZINC000218250901 241307393 /nfs/dbraw/zinc/30/73/93/241307393.db2.gz 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