smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C ZINC000064527266 214790216 /nfs/dbraw/zinc/79/02/16/214790216.db2.gz YOPGDOJJGFKDRC-UHFFFAOYSA-N 0 0 347.422 3.158 1 0 EGAFRN CCOc1ccc(Cn2ccc3c2ccc2nc(N)nc(N)c32)cc1 ZINC000026179052 202140537 /nfs/dbraw/zinc/14/05/37/202140537.db2.gz OBIIFQUKOKSROY-UHFFFAOYSA-N 0 0 333.395 3.196 1 0 EGAFRN Cc1nccn1C[C@@H](C)C(C(N)=O)(c1ccccc1)c1ccccc1 ZINC000026280538 202141260 /nfs/dbraw/zinc/14/12/60/202141260.db2.gz QQROFNGGSWKGSC-MRXNPFEDSA-N 0 0 333.435 3.299 1 0 EGAFRN Cc1nccn1CC[C@](C(N)=O)(c1ccccc1)c1ccc(C)cc1 ZINC000026284101 202141367 /nfs/dbraw/zinc/14/13/67/202141367.db2.gz DVXYCISFEOBNGC-NRFANRHFSA-N 0 0 333.435 3.362 1 0 EGAFRN Clc1ccc(CO[C@]2(C3=NCCN3)COc3ccccc3O2)cc1 ZINC000026003365 202138184 /nfs/dbraw/zinc/13/81/84/202138184.db2.gz UOUGCBRTMRDAPB-GOSISDBHSA-N 0 0 344.798 3.026 1 0 EGAFRN [NH3+]C[C@H](CC(=O)[O-])c1ccc(OCc2ccc(Cl)s2)cc1 ZINC000027851624 202160369 /nfs/dbraw/zinc/16/03/69/202160369.db2.gz RUMQPOYLWSJLQX-NSHDSACASA-N 0 0 325.817 3.498 1 0 EGAFRN CC[C@H](C(=O)OC)c1cc2n(c(=O)c1)Cc1cc3ccccc3nc1-2 ZINC000027415204 202154683 /nfs/dbraw/zinc/15/46/83/202154683.db2.gz PKMANYWWTVPAMU-HNNXBMFYSA-N 0 0 334.375 3.092 1 0 EGAFRN COc1ccc(-c2ccc(C(N)=O)nc2)cc1O[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000027868553 202161377 /nfs/dbraw/zinc/16/13/77/202161377.db2.gz SYGBVRXJKTWYTA-WRSAYESZSA-N 0 0 338.407 3.424 1 0 EGAFRN Fc1ccc(CN2CCc3ccccc3[C@@H]2Cn2cncn2)c(F)c1 ZINC000028762690 202176539 /nfs/dbraw/zinc/17/65/39/202176539.db2.gz IYPTYXWBJKTRKX-IBGZPJMESA-N 0 0 340.377 3.356 1 0 EGAFRN O=S(=O)(NC1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccccc1F ZINC000028353046 202170557 /nfs/dbraw/zinc/17/05/57/202170557.db2.gz RQGIGJUEVCRXJW-MCPYQZEQSA-N 0 0 345.439 3.298 1 0 EGAFRN O=C1O[C@@H](O)C(c2ccc(Oc3ccccc3)cc2)=C1Br ZINC000028640248 202174092 /nfs/dbraw/zinc/17/40/92/202174092.db2.gz REAXOEPLSKHYGY-OAHLLOKOSA-N 0 0 347.164 3.460 1 0 EGAFRN O=C([O-])CCCCC(=O)N1CCC(CCCC2CC[NH2+]CC2)CC1 ZINC000029209455 202183668 /nfs/dbraw/zinc/18/36/68/202183668.db2.gz NEPCPAUSYSQUDG-UHFFFAOYSA-N 0 0 338.492 3.040 1 0 EGAFRN O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1cccnc1 ZINC000028822034 202177668 /nfs/dbraw/zinc/17/76/68/202177668.db2.gz UWOUZWGUADFEJS-UHFFFAOYSA-N 0 0 326.787 3.427 1 0 EGAFRN COc1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C(=O)N2 ZINC000028884048 202178650 /nfs/dbraw/zinc/17/86/50/202178650.db2.gz ITMXRSOBAONPCC-UHFFFAOYSA-N 0 0 347.370 3.393 1 0 EGAFRN C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)NC4CCCCC4)cc3c21 ZINC000028901850 202179207 /nfs/dbraw/zinc/17/92/07/202179207.db2.gz QMTUMCOIAMLYMP-LLVKDONJSA-N 0 0 325.412 3.077 1 0 EGAFRN CC(=O)N[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000029404790 202186872 /nfs/dbraw/zinc/18/68/72/202186872.db2.gz RXWSIYXODMULPM-VBLUMELBSA-N 0 0 346.515 3.355 1 0 EGAFRN COc1cc2sn(CCCc3ccccn3)c(=O)c2cc1OC ZINC000029402210 202187003 /nfs/dbraw/zinc/18/70/03/202187003.db2.gz CQHOAAGBTPZTKQ-UHFFFAOYSA-N 0 0 330.409 3.108 1 0 EGAFRN C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(N)=O ZINC000029465814 202187271 /nfs/dbraw/zinc/18/72/71/202187271.db2.gz ZFBXYDIEADZGQW-SNVBAGLBSA-N 0 0 343.770 3.328 1 0 EGAFRN CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(F)c1 ZINC000029474281 202187923 /nfs/dbraw/zinc/18/79/23/202187923.db2.gz CKDHMZNJDLJJAS-UHFFFAOYSA-N 0 0 339.296 3.099 1 0 EGAFRN CSC1=N/C(=C\c2ccc(C)cc2)C(=O)N1CN1CCCCC1 ZINC000031872387 202212467 /nfs/dbraw/zinc/21/24/67/202212467.db2.gz SWOAEJVPQYWSIU-VBKFSLOCSA-N 0 0 329.469 3.341 1 0 EGAFRN COc1cc2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2cc1OC ZINC000033974951 202270943 /nfs/dbraw/zinc/27/09/43/202270943.db2.gz BTLRYDPMPQJNBN-IBGZPJMESA-N 0 0 326.396 3.472 1 0 EGAFRN O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1 ZINC000035000464 202284074 /nfs/dbraw/zinc/28/40/74/202284074.db2.gz HUPNMGIBODMDOH-UHFFFAOYSA-N 0 0 335.342 3.088 1 0 EGAFRN c1c[nH]c(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc32)n1 ZINC000036382598 202323909 /nfs/dbraw/zinc/32/39/09/202323909.db2.gz PWBGPHVFGDQYNG-UHFFFAOYSA-N 0 0 345.362 3.361 1 0 EGAFRN COc1ccc(-c2c(C)nn3c2nc(C)nc3N2CCCC2)c(C)c1 ZINC000040913361 202467438 /nfs/dbraw/zinc/46/74/38/202467438.db2.gz WMIIMPWNKJBPNJ-UHFFFAOYSA-N 0 0 337.427 3.325 1 0 EGAFRN CCOC(=O)c1cc2occc2n1CC(=O)N[C@@H]1CCCC[C@H]1C ZINC000001337814 201502611 /nfs/dbraw/zinc/50/26/11/201502611.db2.gz VTSHTAXJFFHCML-CHWSQXEVSA-N 0 0 332.400 3.106 3 0 EGAFRN COc1ccc(-c2nc(-c3cnccn3)n(Cc3ccccc3)n2)cc1 ZINC000001635121 201513682 /nfs/dbraw/zinc/51/36/82/201513682.db2.gz ZLVVKQSKGPHZJX-UHFFFAOYSA-N 0 0 343.390 3.459 1 0 EGAFRN COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1 ZINC000002926253 201551772 /nfs/dbraw/zinc/55/17/72/201551772.db2.gz ODIRPBCRMWPDTG-UHFFFAOYSA-N 0 0 345.349 3.070 1 0 EGAFRN CCNC(=O)c1ccc(C)c(NC(=O)c2cnc(NC(C)C)s2)c1 ZINC000003986126 201585321 /nfs/dbraw/zinc/58/53/21/201585321.db2.gz NHJIWURDWROFKA-UHFFFAOYSA-N 0 0 346.456 3.274 1 0 EGAFRN O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCCC1 ZINC000021033837 212201886 /nfs/dbraw/zinc/20/18/86/212201886.db2.gz AHHLLUJXSFMXOE-UHFFFAOYSA-N 0 0 332.425 3.394 1 0 EGAFRN Cc1sc(C(=O)N2CCCC2)c2ncnc(NCc3ccco3)c12 ZINC000065321164 202835800 /nfs/dbraw/zinc/83/58/00/202835800.db2.gz LADPOEMIZOMTIG-UHFFFAOYSA-N 0 0 342.424 3.441 1 0 EGAFRN [O-][n+]1nc2c(-c3ccc[nH]3)cnn2c2cc(-c3ccsc3)ccc21 ZINC000071281963 203090231 /nfs/dbraw/zinc/09/02/31/203090231.db2.gz WNDSEOIEZQSIBL-UHFFFAOYSA-N 0 0 333.376 3.240 1 0 EGAFRN COc1ccc(OC)c(-c2cccc3c(N)c4c(=O)n(C)cc-4[nH]c32)c1 ZINC000071281341 203090497 /nfs/dbraw/zinc/09/04/97/203090497.db2.gz CVIQAXGTYHLXOI-UHFFFAOYSA-N 0 0 349.390 3.087 1 0 EGAFRN COc1ccc([C@@H]2c3c4[nH]ccc4ccc3NC3=COC(=O)C32)cc1O ZINC000071316179 203091256 /nfs/dbraw/zinc/09/12/56/203091256.db2.gz ADBMXQPPNNMQLV-MRXNPFEDSA-N 0 0 348.358 3.250 1 0 EGAFRN CCOC(=O)[C@]12C(=CCOC1=O)CO[C@H]2c1ccc(C(C)(C)C)cc1 ZINC000071331929 203092731 /nfs/dbraw/zinc/09/27/31/203092731.db2.gz QQCYCBBDGQLCIO-OXJNMPFZSA-N 0 0 344.407 3.088 1 0 EGAFRN COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)[C@@H](O)C4=O ZINC000071318527 203092871 /nfs/dbraw/zinc/09/28/71/203092871.db2.gz DQVLTJXENVCODF-QZEKTGGSSA-N 0 0 334.456 3.112 1 0 EGAFRN CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H]3[C@@H](C[C@@]1(C)O2)C3(C)C ZINC000072110355 203162633 /nfs/dbraw/zinc/16/26/33/203162633.db2.gz WGENKIVIZIDPKO-BREZWQAASA-N 0 0 344.407 3.489 1 0 EGAFRN COc1ccc2c(c1)[nH]c1c2cc(C=O)c2c1C[C@H](C(C)(C)O)O2 ZINC000072113712 203162826 /nfs/dbraw/zinc/16/28/26/203162826.db2.gz ZUQOBDCIGAQHPE-MRXNPFEDSA-N 0 0 325.364 3.217 1 0 EGAFRN COc1ccc(NC(=O)C[C@@H]2C(=O)N(C3CCCCC3)C[C@@H]2C)cc1 ZINC000072134922 203167243 /nfs/dbraw/zinc/16/72/43/203167243.db2.gz HDXRRNGPWCASMJ-KSSFIOAISA-N 0 0 344.455 3.451 1 0 EGAFRN C[C@H]1[C@@H](c2ccccc2)Oc2c(Cl)cccc2S(=O)(=O)N1C ZINC000072136144 203168483 /nfs/dbraw/zinc/16/84/83/203168483.db2.gz DOYFBHCBPIOINM-NHYWBVRUSA-N 0 0 337.828 3.483 3 0 EGAFRN C[C@@H](Oc1cc([C@H](C[NH3+])CC(=O)[O-])ccc1Cl)c1ccncc1 ZINC000073140540 203257938 /nfs/dbraw/zinc/25/79/38/203257938.db2.gz KREVCTDGBBGMPI-RISCZKNCSA-N 0 0 334.803 3.392 1 0 EGAFRN O=S1(=O)N=[S@@](c2ccc(Br)cc2)c2ccccc21 ZINC000073167613 203258408 /nfs/dbraw/zinc/25/84/08/203258408.db2.gz PDWDRSUUNXQVPK-QGZVFWFLSA-N 0 0 342.239 3.371 1 0 EGAFRN COc1ccc(N)c(C2=NN(C(=O)C3CCCC3)C(C)(C)S2)c1 ZINC000073387356 203265036 /nfs/dbraw/zinc/26/50/36/203265036.db2.gz ONZUDCUAXKSVCD-UHFFFAOYSA-N 0 0 333.457 3.441 1 0 EGAFRN Cc1cccc(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1 ZINC000095565581 203762609 /nfs/dbraw/zinc/76/26/09/203762609.db2.gz XJBODQQIEOJXMS-UHFFFAOYSA-N 0 0 346.789 3.163 1 0 EGAFRN Cc1ccccc1-n1ncc(Cl)c(Oc2ccc(CO)cc2)c1=O ZINC000095595623 203766002 /nfs/dbraw/zinc/76/60/02/203766002.db2.gz AFHSNKMIHQOULL-UHFFFAOYSA-N 0 0 342.782 3.479 1 0 EGAFRN COc1ccc2c(c1)N(C)C(=O)CN2c1nc(C)nc2ccccc21 ZINC000103250716 204068431 /nfs/dbraw/zinc/06/84/31/204068431.db2.gz UMQBTOASEXHQBX-UHFFFAOYSA-N 0 0 334.379 3.061 1 0 EGAFRN CC(C)[C@H]1/C=C\[C@@](C)(O)CC[C@@H](O)[C@@](C)(O)Cc2cc(co2)CC1 ZINC000169362536 206553484 /nfs/dbraw/zinc/55/34/84/206553484.db2.gz HJQCZCWDLYWBEP-PGNXLEOJSA-N 0 0 336.472 3.240 1 0 EGAFRN C[C@H]1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C ZINC000003940658 581097799 /nfs/dbraw/zinc/09/77/99/581097799.db2.gz WHDGULRDPVFQTJ-ZDUSSCGKSA-N 0 0 329.421 3.224 1 0 EGAFRN C[C@@H]1C[C@H](O)[C@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@]12CC[C@]1(C=COC1)O2 ZINC000095914529 290995263 /nfs/dbraw/zinc/99/52/63/290995263.db2.gz UFGOIVNQFWJKPR-JTXVKPEGSA-N 0 0 336.472 3.024 1 0 biogenic,in-vitro EGAFRN CCN1CCN([C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)CC1 ZINC000020108543 202031952 /nfs/dbraw/zinc/03/19/52/202031952.db2.gz JOZRJGRRCAZKBP-SFHVURJKSA-N 0 0 349.906 3.077 3 0 EGAFRN CC[C@H](C(=O)N1C[C@H](C)C[C@H](C)C1)n1c(C(=O)OC)cc2occc21 ZINC000020382780 202040990 /nfs/dbraw/zinc/04/09/90/202040990.db2.gz HBTOMWRXQUWZHD-HZSPNIEDSA-N 0 0 346.427 3.477 1 0 EGAFRN CCCCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)CCCCC)C1=O ZINC000026294332 202141195 /nfs/dbraw/zinc/14/11/95/202141195.db2.gz DMQUIHRXSSITJB-HUUCEWRRSA-N 0 0 325.449 3.311 1 0 EGAFRN CC(C)(C)CNC1=NS(=O)N=C1Nc1cc(Cl)cc(Cl)c1 ZINC000026281613 202141777 /nfs/dbraw/zinc/14/17/77/202141777.db2.gz CDHSAMNNJJULPK-UHFFFAOYSA-N 0 0 347.271 3.430 1 0 EGAFRN C[C@H](C(=O)Nc1ccc2nc(N)nc(N)c2c1Cl)c1ccccc1 ZINC000025966736 202137515 /nfs/dbraw/zinc/13/75/15/202137515.db2.gz RXLSFAZBURTLMV-VIFPVBQESA-N 0 0 341.802 3.190 1 0 EGAFRN COP1(=O)[C@@H](Cc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1 ZINC000026577218 202144915 /nfs/dbraw/zinc/14/49/15/202144915.db2.gz FRDPTRCZEMXIAQ-IRXDYDNUSA-N 0 0 344.351 3.361 1 0 EGAFRN COc1cc2c(c(OC)c1OC)[C@H](c1cccc(OC)c(=O)c1)CC2 ZINC000027407756 202154852 /nfs/dbraw/zinc/15/48/52/202154852.db2.gz XWPVVMRAVJEOQE-AWEZNQCLSA-N 0 0 342.391 3.159 1 0 EGAFRN NC(=O)[C@@H]1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1 ZINC000028004412 202164282 /nfs/dbraw/zinc/16/42/82/202164282.db2.gz 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/nfs/dbraw/zinc/18/02/86/202180286.db2.gz LSHFOYXBMBRFSG-UHFFFAOYSA-N 0 0 348.468 3.134 1 0 EGAFRN CS(=O)(=O)c1ccc(-c2nccc(NCc3cccs3)n2)cc1 ZINC000029132462 202181707 /nfs/dbraw/zinc/18/17/07/202181707.db2.gz GMZASHSKZUFXGX-UHFFFAOYSA-N 0 0 345.449 3.221 1 0 EGAFRN O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1Cc1ccccc1 ZINC000029210488 202183376 /nfs/dbraw/zinc/18/33/76/202183376.db2.gz DTYAENACTIXTJT-UHFFFAOYSA-N 0 0 330.391 3.399 1 0 EGAFRN CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CNC(=O)C[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000029413180 202186306 /nfs/dbraw/zinc/18/63/06/202186306.db2.gz GIGHXLOIKKSZBP-PYVIVZLWSA-N 0 0 333.472 3.297 1 0 EGAFRN CC(=O)SCCC(=O)N1Cc2ccccc2[C@@H]1C(=O)OC(C)(C)C ZINC000029566774 202189105 /nfs/dbraw/zinc/18/91/05/202189105.db2.gz HOCDDMHOVKSKSE-MRXNPFEDSA-N 0 0 349.452 3.081 1 0 EGAFRN O[C@@]1(Cc2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21 ZINC000034821388 202277779 /nfs/dbraw/zinc/27/77/79/202277779.db2.gz NNHAHXAKPHFATD-KRWDZBQOSA-N 0 0 333.218 3.457 1 0 EGAFRN 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COc1ccc2c(c1OC)C=N[C@@H]1[C@@H]2CC[C@@H]2C[C@@H]3OCO[C@@H]3C[C@@H]21 ZINC000169303875 533320005 /nfs/dbraw/zinc/32/00/05/533320005.db2.gz HYLWNZHEAXSVCA-LNVYHYKUSA-N 0 0 343.423 3.150 1 0 EGAFRN CC(C)CN1c2ccccc2C(=O)N(Cc2ccccc2)S1(=O)=O ZINC000005962673 135673425 /nfs/dbraw/zinc/67/34/25/135673425.db2.gz BGLTWJCZCGGTNC-UHFFFAOYSA-N 0 0 344.436 3.050 1 0 EGAFRN CCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1[C@@H](CC)C(=O)c1ccccc1 ZINC000001117130 452647377 /nfs/dbraw/zinc/64/73/77/452647377.db2.gz AVVVNWKITWUWBF-QLFBSQMISA-N 0 0 332.396 3.026 1 0 EGAFRN CSCC[C@H](NC(=O)c1ocnc1C)c1nc2ccccc2[nH]1 ZINC000071341974 454204916 /nfs/dbraw/zinc/20/49/16/454204916.db2.gz VVZXCOJNLKXUQD-ZDUSSCGKSA-N 0 0 330.413 3.084 1 0 EGAFRN CC(=O)N[C@H]1CC[C@H]2[C@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C ZINC000169309624 526908751 /nfs/dbraw/zinc/90/87/51/526908751.db2.gz RXWSIYXODMULPM-YNGMDASDSA-N 0 0 346.515 3.355 1 0 EGAFRN CC(C)N(Cc1ccccc1)C(=O)Nc1cnc2ccccn2c1=O ZINC000169313100 528949521 /nfs/dbraw/zinc/94/95/21/528949521.db2.gz BGHKZYKPJSBLJS-UHFFFAOYSA-N 0 0 336.395 3.137 1 0 EGAFRN COc1ccccc1COC(=O)c1c(OC)ccc(OC)c1OC ZINC000014443723 560221458 /nfs/dbraw/zinc/22/14/58/560221458.db2.gz FRYJOJUPFQFSKZ-UHFFFAOYSA-N 0 0 332.352 3.078 1 0 biogenic,in-vitro EGAFRN COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1OC ZINC000098208338 1292965219 /nfs/dbraw/zinc/96/52/19/1292965219.db2.gz LDXCGIQCCYUSHC-UHFFFAOYSA-N 0 0 329.381 3.334 1 0 in-vitro EGAFRN CC[C@]12CCC[N@@H+]3CC[C@@]4(c5ccccc5N[C@@H]4[C@@H](C(=O)[O-])C1)[C@@H]32 ZINC000169303017 529445721 /nfs/dbraw/zinc/44/57/21/529445721.db2.gz CPYPLMIEGJLKIF-DIIXEOIDSA-N 0 0 326.440 3.088 1 0 EGAFRN NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl ZINC000063298447 214752935 /nfs/dbraw/zinc/75/29/35/214752935.db2.gz RKUKAACYUCUJEE-UHFFFAOYSA-N 0 0 348.193 3.127 1 0 EGAFRN CC1(C)Oc2ccc3c(c2C[C@@H]1O)O[C@H]1c2ccc(O)cc2OC[C@@H]31 ZINC000049785828 214033205 /nfs/dbraw/zinc/03/32/05/214033205.db2.gz ZCLUCQDBFSBCJB-FNHZYXHNSA-N 0 0 340.375 3.076 1 0 in-vivo EGAFRN CCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc3sccc3c2)C1 ZINC000061908430 214685994 /nfs/dbraw/zinc/68/59/94/214685994.db2.gz RZOXSQGCYXOCRV-SFHVURJKSA-N 0 0 330.453 3.280 3 0 EGAFRN O=C1NC(=O)[C@H](c2c[nH]c3ccccc32)[C@@H]1c1c[nH]c2ccccc21 ZINC000100366265 219097459 /nfs/dbraw/zinc/09/74/59/219097459.db2.gz QBMMMCZNMCDPBJ-HDICACEKSA-N 0 0 329.359 3.173 1 0 EGAFRN CC(=O)Nc1cccc(OC[C@H]2CN(c3ccccc3)C(=O)O2)c1 ZINC000049126176 213989260 /nfs/dbraw/zinc/98/92/60/213989260.db2.gz KXZXXPVILCJBSU-QGZVFWFLSA-N 0 0 326.352 3.049 1 0 EGAFRN COC(=O)c1ccc(C(O)=C2c3ccccc3N(C)C2=S)cc1 ZINC000100957568 219112583 /nfs/dbraw/zinc/11/25/83/219112583.db2.gz XFLYPZYKOUEZGL-HNNXBMFYSA-N 0 0 325.389 3.217 1 0 EGAFRN O=c1cnc2cnc(Oc3ccccc3)nc2n1Cc1ccc(F)cc1 ZINC000004238273 210148355 /nfs/dbraw/zinc/14/83/55/210148355.db2.gz DRKPLJKADNWRIO-UHFFFAOYSA-N 0 0 348.337 3.166 1 0 EGAFRN Cc1nc(C(=O)Nc2ccc(Cl)cc2)c(C(=O)NC(C)C)nc1C ZINC000004174339 210139280 /nfs/dbraw/zinc/13/92/80/210139280.db2.gz TXBYMGBTMURNMB-UHFFFAOYSA-N 0 0 346.818 3.137 1 0 EGAFRN COc1cccc(-c2csc3c2oc(N2CCOCC2)cc3=O)c1 ZINC000101661801 219153072 /nfs/dbraw/zinc/15/30/72/219153072.db2.gz SJODIWVWFMSSKC-UHFFFAOYSA-N 0 0 343.404 3.367 1 0 EGAFRN CN(C1=C(Cl)C(=O)O[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000004133150 210127374 /nfs/dbraw/zinc/12/73/74/210127374.db2.gz BGCKXHONOUHSMS-GOSISDBHSA-N 0 0 343.766 3.313 1 0 EGAFRN O=c1c2ccccc2nc2n1-c1cc(Br)ccc1OC2 ZINC000045365258 213730780 /nfs/dbraw/zinc/73/07/80/213730780.db2.gz BVRFZFLHNIBZDI-UHFFFAOYSA-N 0 0 329.153 3.041 1 0 EGAFRN CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1 ZINC000003399255 210028163 /nfs/dbraw/zinc/02/81/63/210028163.db2.gz DTFMYQFKZQUTOZ-UHFFFAOYSA-N 0 0 340.301 3.055 3 0 EGAFRN [NH2+]=C1NC(c2ccccc2)=C(CC(=O)[O-])[C@H](c2ccc(Cl)cc2)N1 ZINC000103262237 219277825 /nfs/dbraw/zinc/27/78/25/219277825.db2.gz NPARVWRUWLDIFT-KRWDZBQOSA-N 0 0 341.798 3.395 1 0 EGAFRN O=c1cc(-n2cc(COc3ccc(F)cc3)nn2)c2ccccc2o1 ZINC000103271642 219279902 /nfs/dbraw/zinc/27/99/02/219279902.db2.gz USGIDJDSMBDTTR-UHFFFAOYSA-N 0 0 337.310 3.092 1 0 EGAFRN COc1ccc([C@@H](O)[C@H]2CCCN(Cc3ccccc3)C2=O)cc1 ZINC000103282370 219282342 /nfs/dbraw/zinc/28/23/42/219282342.db2.gz PRZHNVAXPLCMAD-RTBURBONSA-N 0 0 325.408 3.167 1 0 EGAFRN CN1CCO[C@@](O)(c2ccc(-c3nc4ccccc4s3)cc2)C1 ZINC000040873882 213396108 /nfs/dbraw/zinc/39/61/08/213396108.db2.gz PJEBUKBZVKAKLF-GOSISDBHSA-N 0 0 326.421 3.070 1 0 in-vitro EGAFRN CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Cc1cc2ccccc2o1 ZINC000040861737 213395146 /nfs/dbraw/zinc/39/51/46/213395146.db2.gz QLPJKILOLPYKIE-KRWDZBQOSA-N 0 0 348.420 3.390 1 0 EGAFRN CN(C)c1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C ZINC000040465265 213309464 /nfs/dbraw/zinc/30/94/64/213309464.db2.gz HNEBXKSUIVMDAD-UHFFFAOYSA-N 0 0 327.815 3.220 1 0 EGAFRN COc1cc2c(cc1O)[C@H]1Cc3cc(O)c(OC)cc3[C@H](C)N1CC2 ZINC000014930748 290992126 /nfs/dbraw/zinc/99/21/26/290992126.db2.gz ZXKBEZWHVKPZSF-MEDUHNTESA-N 0 0 341.407 3.332 1 0 biogenic,in-vitro EGAFRN COCOCc1cc(OC)ccc1-c1cc2ccccc2c(=O)[nH]1 ZINC000040395469 213297842 /nfs/dbraw/zinc/29/78/42/213297842.db2.gz BAJMLPGARPGKMA-UHFFFAOYSA-N 0 0 325.364 3.324 1 0 EGAFRN C[C@H]1C(=O)[C@]23C[C@@]1(O)CC[C@]2(C)[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2CC3 ZINC000095910666 290995755 /nfs/dbraw/zinc/99/57/55/290995755.db2.gz XIVUZYPXFVQYPC-DIBRSVBWSA-N 0 0 332.440 3.009 1 0 biogenic,in-vitro EGAFRN CCCn1nc(C)c2c3cc(-c4ccccc4)nn3c(C)nc2c1=O ZINC000036477101 213100003 /nfs/dbraw/zinc/10/00/03/213100003.db2.gz NRCYHHOMJQHXHS-UHFFFAOYSA-N 0 0 333.395 3.133 1 0 EGAFRN Nc1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)nc2c1 ZINC000036294455 213081967 /nfs/dbraw/zinc/08/19/67/213081967.db2.gz MZRDVTSFGVXKIW-UHFFFAOYSA-N 0 0 334.423 3.240 1 0 EGAFRN FC(F)(F)c1cccc(-n2nnnc2Cc2cccnc2)c1Cl ZINC000035931486 213051610 /nfs/dbraw/zinc/05/16/10/213051610.db2.gz FFRBXZXABYMLJL-UHFFFAOYSA-N 0 0 339.708 3.320 1 0 EGAFRN O=S(=O)(c1cccc2ccccc21)N1CCc2cc(O)ccc2C1 ZINC000071329876 215762834 /nfs/dbraw/zinc/76/28/34/215762834.db2.gz RYKKOMQBLXQKGK-UHFFFAOYSA-N 0 0 339.416 3.292 1 0 EGAFRN CNc1ncnc2sc3c(ccn(-c4ccc(OC)cc4)c3=O)c21 ZINC000035280330 213017394 /nfs/dbraw/zinc/01/73/94/213017394.db2.gz DMLCANDZGIGPGP-UHFFFAOYSA-N 0 0 338.392 3.046 1 0 EGAFRN COc1cc(C(N)=O)ccc1-n1c2ccccc2c2c1CCCC2=O ZINC000034985042 213003492 /nfs/dbraw/zinc/00/34/92/213003492.db2.gz QXEBYGAQGAUAJT-UHFFFAOYSA-N 0 0 334.375 3.257 1 0 EGAFRN O=C1NCCc2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3 ZINC000072107572 216009114 /nfs/dbraw/zinc/00/91/14/216009114.db2.gz KPIOYVVFFGHOBR-UHFFFAOYSA-N 0 0 333.366 3.267 1 0 EGAFRN CC1(C)Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2C[C@@H]1O ZINC000072106473 216009241 /nfs/dbraw/zinc/00/92/41/216009241.db2.gz KFJHLYOLDWDIBO-HKUYNNGSSA-N 0 0 340.375 3.173 1 0 EGAFRN CN(C)c1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1 ZINC000072120325 216013372 /nfs/dbraw/zinc/01/33/72/216013372.db2.gz XSEALTHDLJWVPC-UHFFFAOYSA-N 0 0 326.429 3.227 1 0 EGAFRN Cc1cc(N)nn1Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1 ZINC000072182950 216066888 /nfs/dbraw/zinc/06/68/88/216066888.db2.gz GYOKXASAPDTHHF-UHFFFAOYSA-N 0 0 338.289 3.376 1 0 EGAFRN CC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2 ZINC000000260871 209508137 /nfs/dbraw/zinc/50/81/37/209508137.db2.gz YDUNQPCVZNTLPN-UHFFFAOYSA-N 0 0 340.448 3.464 1 0 EGAFRN CNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@H](c1ccccc1)O2 ZINC000028867085 212641165 /nfs/dbraw/zinc/64/11/65/212641165.db2.gz AZGQONMMIOXCFS-QGZVFWFLSA-N 0 0 335.407 3.377 1 0 EGAFRN Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2 ZINC000027517673 212561118 /nfs/dbraw/zinc/56/11/18/212561118.db2.gz ANLNMIMEUGLOSV-IAGOWNOFSA-N 0 0 329.371 3.137 1 0 EGAFRN O=C1CCC(c2cn(Cc3ccccc3)c(-c3ccccc3)n2)=NN1 ZINC000026641687 212528325 /nfs/dbraw/zinc/52/83/25/212528325.db2.gz AWDXJHPIPLOUHA-UHFFFAOYSA-N 0 0 330.391 3.213 1 0 EGAFRN O=C(CN1CCCC1)NN1c2ccccc2Sc2ccccc21 ZINC000073163722 216359952 /nfs/dbraw/zinc/35/99/52/216359952.db2.gz NUEOXSIDDNCRSA-UHFFFAOYSA-N 0 0 325.437 3.416 1 0 EGAFRN CCOc1ccc(Nc2nc3cc(S(C)(=O)=O)ccc3o2)cc1 ZINC000073315255 216376911 /nfs/dbraw/zinc/37/69/11/216376911.db2.gz LFFUEJBHRMXDFU-UHFFFAOYSA-N 0 0 332.381 3.374 1 0 EGAFRN Cc1cc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)[nH]n1 ZINC000012446919 211385135 /nfs/dbraw/zinc/38/51/35/211385135.db2.gz NEBUCBBLXVCXJQ-QGZVFWFLSA-N 0 0 349.438 3.347 3 0 EGAFRN COc1ccc(Cn2ccc3cc(OC)c(OC)c(OC)c32)cc1O ZINC000095591945 218442702 /nfs/dbraw/zinc/44/27/02/218442702.db2.gz REWNRBOWKVBKKQ-UHFFFAOYSA-N 0 0 343.379 3.430 1 0 EGAFRN Cc1ccc([C@@H](O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000006522729 210646043 /nfs/dbraw/zinc/64/60/43/210646043.db2.gz VPYGQSNXPYQRHP-LJQANCHMSA-N 0 0 341.432 3.424 1 0 EGAFRN CC[C@@H](Cc1ccccc1)NC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 ZINC000005148566 210399784 /nfs/dbraw/zinc/39/97/84/210399784.db2.gz GKDRHOPCSMHYCP-QAPCUYQASA-N 0 0 325.456 3.145 1 0 EGAFRN C[C@@H]1C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C ZINC000000026994 208550871 /nfs/dbraw/zinc/55/08/71/208550871.db2.gz CARDZWUJKAFXIX-GFCCVEGCSA-N 0 0 347.411 3.363 1 0 EGAFRN Cc1cccc(C)c1NC(=O)[C@]1(C)CSCC(=O)N1CC(C)C ZINC000169303134 226238761 /nfs/dbraw/zinc/23/87/61/226238761.db2.gz LRVJJJOARFBYAJ-SFHVURJKSA-N 0 0 334.485 3.232 3 0 EGAFRN C[C@H]1CC[C@]23COC(=O)[C@@H]2[C@H](O)CC[C@@H]3[C@]1(C)C[C@@H](O)c1ccoc1 ZINC000169300242 533773644 /nfs/dbraw/zinc/77/36/44/533773644.db2.gz CDQQKEUOFSHHNN-YGFFHHMWSA-N 0 0 348.439 3.070 1 0 EGAFRN CS(=O)(=O)c1ccc2[nH]c(CCc3ccccc3Cl)nc2c1 ZINC000587059714 1298053309 /nfs/dbraw/zinc/05/33/09/1298053309.db2.gz VKXXLVUVCJPFPC-UHFFFAOYSA-N 0 0 334.828 3.405 1 0 EGAFRN COC(=O)c1cc2nc(-c3c(C)cccc3OC)[nH]c2cc1OC ZINC000587787490 1298054397 /nfs/dbraw/zinc/05/43/97/1298054397.db2.gz UWMUEXZOCGYNDX-UHFFFAOYSA-N 0 0 326.352 3.342 1 0 EGAFRN Fc1ccc(NC(=S)N2Cc3cnnn3-c3ccccc3C2)cc1 ZINC000061924048 214686661 /nfs/dbraw/zinc/68/66/61/214686661.db2.gz KYJYACPQYKEVDV-UHFFFAOYSA-N 0 0 339.399 3.119 3 0 EGAFRN CCn1ncc2c1ncc(C(=O)NCc1ccccc1C)c2Cl ZINC000049055536 213982150 /nfs/dbraw/zinc/98/21/50/213982150.db2.gz 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