smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1cccc(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)[O-])c1 ZINC000686945269 976122041 /nfs/dbraw/zinc/12/20/41/976122041.db2.gz TUFVBYJERGZLAV-QEJZJMRPSA-N 0 1 291.416 3.094 10 0 CGAEMN Cc1nc(C[N@H+]2CCC[C@@H](C(C)(C)C(=O)[O-])C2)c(C)s1 ZINC000692695139 976536980 /nfs/dbraw/zinc/53/69/80/976536980.db2.gz LGBZDBWESXQKTI-GFCCVEGCSA-N 0 1 296.436 3.083 10 0 CGAEMN CC(C)CCCC[N@@H+]1Cc2ccccc2[C@H](C(=O)[O-])C1 ZINC000703952261 977211739 /nfs/dbraw/zinc/21/17/39/977211739.db2.gz YODHDGOTWDQEQL-MRXNPFEDSA-N 0 1 275.392 3.497 10 0 CGAEMN O=C([O-])c1cccc(C[N@H+]2CC[C@H](C(F)F)C2)c1Cl ZINC000706317651 977312375 /nfs/dbraw/zinc/31/23/75/977312375.db2.gz GJVXSKYBXPSNJK-VIFPVBQESA-N 0 1 289.709 3.125 10 0 CGAEMN Cc1cc(CC(=O)N[C@@H]2CC[C@H](C)c3ccccc32)[nH]n1 ZINC000124850834 187158203 /nfs/dbraw/zinc/15/82/03/187158203.db2.gz XPLOPUIWNLZQHN-MEDUHNTESA-N 0 1 283.375 3.015 10 0 CGAEMN C[C@]12CCC(=O)C=C1CCN(Cc1ccccc1)C2 ZINC000039171908 344958056 /nfs/dbraw/zinc/95/80/56/344958056.db2.gz LNBWHZNWSJJWFX-QGZVFWFLSA-N 0 1 255.361 3.188 10 0 CGAEMN CCNc1c(N)cnc2ccc(Br)cc21 ZINC000036812971 344945158 /nfs/dbraw/zinc/94/51/58/344945158.db2.gz MMUATDKIOICYFP-UHFFFAOYSA-N 0 1 266.142 3.011 10 0 CGAEMN FC(F)(F)c1[nH]ccc2ncc(Br)c1-2 ZINC000044700157 345015405 /nfs/dbraw/zinc/01/54/05/345015405.db2.gz KDUXCOYGMOPVDR-UHFFFAOYSA-N 0 1 265.032 3.344 10 0 CGAEMN C[C@H]1CN[C@@H](c2ccc(Br)c(F)c2)S1 ZINC000161838031 346176670 /nfs/dbraw/zinc/17/66/70/346176670.db2.gz JTYFGACXVARTOL-QUBYGPBYSA-N 0 1 276.174 3.312 10 0 CGAEMN Cc1ccsc1[C@H](N)c1ccoc1Br ZINC000235809594 346337772 /nfs/dbraw/zinc/33/77/72/346337772.db2.gz FVUJCGHPHLZPRY-MRVPVSSYSA-N 0 1 272.167 3.460 10 0 CGAEMN C[C@H](c1ccc[nH]1)N1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000257353555 346400273 /nfs/dbraw/zinc/40/02/73/346400273.db2.gz RUVUFZUUAPQHPS-OLZOCXBDSA-N 0 1 293.411 3.065 10 0 CGAEMN COc1ccc(C(F)(F)F)c(O)c1C(F)(F)F ZINC000514252094 346635825 /nfs/dbraw/zinc/63/58/25/346635825.db2.gz UTFUKBNMIANFFU-UHFFFAOYSA-N 0 1 260.133 3.438 10 0 CGAEMN COC(=O)[C@H](CC(C)C)N[C@@H]1CCCCC[C@H]1C ZINC000586769669 346733947 /nfs/dbraw/zinc/73/39/47/346733947.db2.gz QISMSEWTVXCGJR-MCIONIFRSA-N 0 1 255.402 3.133 10 0 CGAEMN CC(C)(N)c1nc2ccc(Br)cc2s1 ZINC000086479138 179300493 /nfs/dbraw/zinc/30/04/93/179300493.db2.gz ZUYGLPZAQKFHNE-UHFFFAOYSA-N 0 1 271.183 3.253 10 0 CGAEMN COc1ccc2nc(CNc3ccccc3)[nH]c2c1 ZINC000086576094 179308823 /nfs/dbraw/zinc/30/88/23/179308823.db2.gz DDWJCDANZNOLKD-UHFFFAOYSA-N 0 1 253.305 3.184 10 0 CGAEMN CC(=O)Nc1ccccc1[C@@H]1c2ccccc2CCN1C ZINC000616584516 348835895 /nfs/dbraw/zinc/83/58/95/348835895.db2.gz KIBWNFBLKRCIID-SFHVURJKSA-N 0 1 280.371 3.222 10 0 CGAEMN CCOC(=O)c1ccccc1[C@@H]1CCOCCN1C(C)C ZINC000616598828 348841337 /nfs/dbraw/zinc/84/13/37/348841337.db2.gz SLBLMIRDZQUDMG-INIZCTEOSA-N 0 1 291.391 3.035 10 0 CGAEMN CC(C)[N@H+]1CCCC[C@H](c2cccc(C(=O)[O-])c2)C1 ZINC000616603692 348842957 /nfs/dbraw/zinc/84/29/57/348842957.db2.gz GKQQWBCFWSJCGA-HNNXBMFYSA-N 0 1 261.365 3.363 10 0 CGAEMN O=C([O-])c1cccc([C@@H]2CC[N@@H+](Cc3ccccc3)C2)c1 ZINC000616612191 348845596 /nfs/dbraw/zinc/84/55/96/348845596.db2.gz VNRUCHYQYRIQFV-QGZVFWFLSA-N 0 1 281.355 3.374 10 0 CGAEMN CNc1cccc([C@@H]2CN(Cc3ccccc3)CCO2)c1 ZINC000616642817 348854346 /nfs/dbraw/zinc/85/43/46/348854346.db2.gz IZURRFVTNCYMNN-SFHVURJKSA-N 0 1 282.387 3.302 10 0 CGAEMN CNc1ccccc1[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000616643143 348854561 /nfs/dbraw/zinc/85/45/61/348854561.db2.gz WQQBHAJYDLHGQY-SFHVURJKSA-N 0 1 282.387 3.302 10 0 CGAEMN CC(C)(C)N1CCO[C@H](c2cnc3ccccc3c2)C1 ZINC000616649539 348855563 /nfs/dbraw/zinc/85/55/63/348855563.db2.gz XXDZNWKIKILUFI-INIZCTEOSA-N 0 1 270.376 3.407 10 0 CGAEMN CC[N@H+]1CCc2ccccc2[C@H]1c1cccc(C(=O)[O-])c1 ZINC000616679881 348865746 /nfs/dbraw/zinc/86/57/46/348865746.db2.gz RFRXSPBYFZRJBU-QGZVFWFLSA-N 0 1 281.355 3.352 10 0 CGAEMN CO[C@@H](c1noc(-c2ccc(Cl)cc2O)n1)C(C)C ZINC000157394346 188315130 /nfs/dbraw/zinc/31/51/30/188315130.db2.gz ASLXPZKWVFNTHV-LLVKDONJSA-N 0 1 282.727 3.439 10 0 CGAEMN CO[C@H](c1noc([C@H]2CCCN2C2CCCC2)n1)C1CC1 ZINC000328887365 202098754 /nfs/dbraw/zinc/09/87/54/202098754.db2.gz PJXQOITZFNMBEW-KGLIPLIRSA-N 0 1 291.395 3.247 10 0 CGAEMN Cc1ccc([C@@H](C)NCc2cc(C(N)=O)cs2)c(C)c1 ZINC000093687262 138348231 /nfs/dbraw/zinc/34/82/31/138348231.db2.gz ACXJHMWQHAJFJK-GFCCVEGCSA-N 0 1 288.416 3.315 10 0 CGAEMN C[C@H]1CCC[C@@H]([N@@H+](C)Cc2nc(-c3ccoc3)no2)C1 ZINC000105608037 138352362 /nfs/dbraw/zinc/35/23/62/138352362.db2.gz HWIYCXHUXPSJIP-WCQYABFASA-N 0 1 275.352 3.340 10 0 CGAEMN C[C@H]1CCC[C@@H](N(C)Cc2nc(-c3ccoc3)no2)C1 ZINC000105608037 138352363 /nfs/dbraw/zinc/35/23/63/138352363.db2.gz HWIYCXHUXPSJIP-WCQYABFASA-N 0 1 275.352 3.340 10 0 CGAEMN CC(C)CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000106903551 138356284 /nfs/dbraw/zinc/35/62/84/138356284.db2.gz QTTCFODJXSHYMW-NVXWUHKLSA-N 0 1 290.451 3.100 10 0 CGAEMN Clc1ccccc1CCN1CCCC[C@H]1c1nnc[nH]1 ZINC000121705634 138367681 /nfs/dbraw/zinc/36/76/81/138367681.db2.gz LRBQEFOUQCFXNA-AWEZNQCLSA-N 0 1 290.798 3.228 10 0 CGAEMN c1cnn([C@H]2CCCC[C@@H]2NCc2nc3ccccc3o2)c1 ZINC000128521536 138393711 /nfs/dbraw/zinc/39/37/11/138393711.db2.gz LEVFPXWRYJEOGN-ZFWWWQNUSA-N 0 1 296.374 3.298 10 0 CGAEMN Cc1csc(C2CCN(Cc3cc(C)no3)CC2)n1 ZINC000195319993 138489958 /nfs/dbraw/zinc/48/99/58/138489958.db2.gz OAKRXDXZERUBSD-UHFFFAOYSA-N 0 1 277.393 3.128 10 0 CGAEMN COC(=O)c1ccc(CN[C@H](C)c2ccc(C)o2)cc1 ZINC000035018971 368990774 /nfs/dbraw/zinc/99/07/74/368990774.db2.gz XQGWYQBMYRJQSM-GFCCVEGCSA-N 0 1 273.332 3.225 10 0 CGAEMN O=C([O-])CC[C@@H]1CCCC[N@H+]1Cc1ccc(F)cc1F ZINC000050925690 369444666 /nfs/dbraw/zinc/44/46/66/369444666.db2.gz XWKKLAFTYLMTSK-ZDUSSCGKSA-N 0 1 283.318 3.184 10 0 CGAEMN C[C@H](C(=O)N1CCCCCC1)N1CCC[C@@H]1c1ccco1 ZINC000116288221 370555239 /nfs/dbraw/zinc/55/52/39/370555239.db2.gz YXMCEQAJBCIWPD-HUUCEWRRSA-N 0 1 290.407 3.208 10 0 CGAEMN CC(C)CN(Cc1nnc(C(C)C)n1C)CC(C)(C)C ZINC000134468864 371340476 /nfs/dbraw/zinc/34/04/76/371340476.db2.gz QXLBZCIVGSAIJP-UHFFFAOYSA-N 0 1 280.460 3.443 10 0 CGAEMN C[C@H](CC(N)=O)N[C@H](C)c1c(Cl)ccc(F)c1Cl ZINC000135717808 371446762 /nfs/dbraw/zinc/44/67/62/371446762.db2.gz IJAKOFCKGCZULH-RNFRBKRXSA-N 0 1 293.169 3.047 10 0 CGAEMN OCc1[nH]nc2cc(Sc3ccc(F)cc3)ccc21 ZINC000141304399 371514639 /nfs/dbraw/zinc/51/46/39/371514639.db2.gz CROIWWWUVVRNIX-UHFFFAOYSA-N 0 1 274.320 3.346 10 0 CGAEMN C[C@@H]1CC[C@H](NCc2ccn(C)n2)c2ccccc21 ZINC000147397367 371519684 /nfs/dbraw/zinc/51/96/84/371519684.db2.gz XYIZNVSKGKLIGQ-WBMJQRKESA-N 0 1 255.365 3.148 10 0 CGAEMN CCc1ccc([C@@H]2CCCCN2Cc2n[nH]c(CC)n2)o1 ZINC000158660389 372078951 /nfs/dbraw/zinc/07/89/51/372078951.db2.gz FSCLHXQIQUSJDB-ZDUSSCGKSA-N 0 1 288.395 3.250 10 0 CGAEMN CSCCN1C[C@@H](c2ccccc2)OCC1(C)C ZINC000171241387 372730711 /nfs/dbraw/zinc/73/07/11/372730711.db2.gz JSZDUPGEKUWAOX-AWEZNQCLSA-N 0 1 265.422 3.202 10 0 CGAEMN CC(C)OCCCN1CCCC[C@H]1c1nccs1 ZINC000171500900 372774295 /nfs/dbraw/zinc/77/42/95/372774295.db2.gz JGRMIPIHWRWUMX-ZDUSSCGKSA-N 0 1 268.426 3.485 10 0 CGAEMN CCn1c(C)nnc1CN1CCC[C@@H](C(C)(C)C)CC1 ZINC000172050559 372891066 /nfs/dbraw/zinc/89/10/66/372891066.db2.gz IHGMODPZYSVUQM-CQSZACIVSA-N 0 1 278.444 3.255 10 0 CGAEMN Cn1cc([C@H]2CCN(Cc3nc4ccccc4s3)C2)cn1 ZINC000172058428 372893125 /nfs/dbraw/zinc/89/31/25/372893125.db2.gz IBHFVEDOPOCACL-LBPRGKRZSA-N 0 1 298.415 3.019 10 0 CGAEMN C[C@H](c1ccccc1F)N1CCC[C@@H]1c1cnn(C)c1 ZINC000173646941 373170813 /nfs/dbraw/zinc/17/08/13/373170813.db2.gz LXWPXLAYHYWPLU-MLGOLLRUSA-N 0 1 273.355 3.457 10 0 CGAEMN Cc1nnc(SCc2ncc(-c3cccc(F)c3)o2)[nH]1 ZINC000177227549 373664883 /nfs/dbraw/zinc/66/48/83/373664883.db2.gz IDDSRCSVFPDFDA-UHFFFAOYSA-N 0 1 290.323 3.200 10 0 CGAEMN Cc1n[nH]c(SCc2ncc(-c3cccc(F)c3)o2)n1 ZINC000177227549 373664892 /nfs/dbraw/zinc/66/48/92/373664892.db2.gz IDDSRCSVFPDFDA-UHFFFAOYSA-N 0 1 290.323 3.200 10 0 CGAEMN 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3.324 10 0 CGAEMN CCN(C)c1ccc(CN[C@H](C)c2ccc(C)o2)cn1 ZINC000190692068 375532742 /nfs/dbraw/zinc/53/27/42/375532742.db2.gz SOKRDOFKDHRUHX-CYBMUJFWSA-N 0 1 273.380 3.290 10 0 CGAEMN CC(C)(c1cc(Br)c(O)cn1)C(F)(F)F ZINC000261508142 190040222 /nfs/dbraw/zinc/04/02/22/190040222.db2.gz PZDDTJFLOMGTLP-UHFFFAOYSA-N 0 1 284.075 3.390 10 0 CGAEMN C[C@H](N[C@@H](C)c1ccccc1OC(F)F)c1cn[nH]c1 ZINC000222465001 376235564 /nfs/dbraw/zinc/23/55/64/376235564.db2.gz GLWLZXFFGZTDQS-UWVGGRQHSA-N 0 1 281.306 3.423 10 0 CGAEMN Cc1csc([C@H]2CN(C[C@@H]3CC=CCC3)CCO2)n1 ZINC000245566499 376858927 /nfs/dbraw/zinc/85/89/27/376858927.db2.gz SZLYLDUIZLDUOT-ZIAGYGMSSA-N 0 1 278.421 3.181 10 0 CGAEMN CCCn1c(C)nnc1C[N@H+]1CC[C@@H](c2ccccc2)[C@H]1C ZINC000245780282 376907207 /nfs/dbraw/zinc/90/72/07/376907207.db2.gz MBXCMGGBINHDMM-RHSMWYFYSA-N 0 1 298.434 3.375 10 0 CGAEMN CCCn1c(C)nnc1CN1CC[C@@H](c2ccccc2)[C@H]1C ZINC000245780282 376907214 /nfs/dbraw/zinc/90/72/14/376907214.db2.gz MBXCMGGBINHDMM-RHSMWYFYSA-N 0 1 298.434 3.375 10 0 CGAEMN CC(C)N(C(=O)[C@H](C)N1CCC[C@H]1c1ccco1)C(C)C ZINC000246922118 377119218 /nfs/dbraw/zinc/11/92/18/377119218.db2.gz HZZNAKMSKWRMHB-GJZGRUSLSA-N 0 1 292.423 3.450 10 0 CGAEMN C[C@H](c1ccc(F)cc1)[N@H+]1CCC[C@H]1c1cnn(C)c1 ZINC000247534016 377218362 /nfs/dbraw/zinc/21/83/62/377218362.db2.gz OMALUGJDINMYJR-WBMJQRKESA-N 0 1 273.355 3.457 10 0 CGAEMN C[C@H](c1ccc(F)cc1)N1CCC[C@H]1c1cnn(C)c1 ZINC000247534016 377218374 /nfs/dbraw/zinc/21/83/74/377218374.db2.gz OMALUGJDINMYJR-WBMJQRKESA-N 0 1 273.355 3.457 10 0 CGAEMN CC(C)[C@](C)(O)CN1CCO[C@@H](c2ccc(Cl)cc2)C1 ZINC000248546814 377342478 /nfs/dbraw/zinc/34/24/78/377342478.db2.gz FUXGZAPJAFMIJA-HZPDHXFCSA-N 0 1 297.826 3.120 10 0 CGAEMN C[C@@H](NCc1coc(-c2cccc(F)c2)n1)[C@H]1CCCO1 ZINC000183086700 542226937 /nfs/dbraw/zinc/22/69/37/542226937.db2.gz GGFOYAGUQNOXDH-IAQYHMDHSA-N 0 1 290.338 3.138 10 0 CGAEMN c1ccc(COCCC[N@H+]2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000182246339 542223233 /nfs/dbraw/zinc/22/32/33/542223233.db2.gz ZCZKPZLZXLBWNW-ZWKOTPCHSA-N 0 1 289.419 3.237 10 0 CGAEMN C[C@H]1CC[C@H](NC(=O)CCc2cnc[nH]2)c2ccccc21 ZINC000193670225 542272295 /nfs/dbraw/zinc/27/22/95/542272295.db2.gz HKEOYJOLLSWPPX-LRDDRELGSA-N 0 1 283.375 3.097 10 0 CGAEMN Cc1nc([C@@H]2CCCCN2C(=O)C[C@H](C)C(C)(C)C)n[nH]1 ZINC000407980393 379987732 /nfs/dbraw/zinc/98/77/32/379987732.db2.gz LDYVHNSBAFVAPQ-AAEUAGOBSA-N 0 1 292.427 3.239 10 0 CGAEMN CC[C@@H]1CN2CCCC[C@H]2CN1C(=O)c1sccc1C ZINC000369808613 382394232 /nfs/dbraw/zinc/39/42/32/382394232.db2.gz JOTILIGHTHEXLN-KGLIPLIRSA-N 0 1 292.448 3.145 10 0 CGAEMN Cc1nc([C@@H](C)N[C@H](CN(C)C)c2ccccc2)cs1 ZINC000036915307 184537766 /nfs/dbraw/zinc/53/77/66/184537766.db2.gz HCQIJYQSASBWTN-IUODEOHRSA-N 0 1 289.448 3.405 10 0 CGAEMN O[C@@H]1Cc2ccccc2[C@H]1N[C@H]1CCCOc2ccccc21 ZINC000245608159 285336157 /nfs/dbraw/zinc/33/61/57/285336157.db2.gz JCBDRMHPFPVOQA-YQVWRLOYSA-N 0 1 295.382 3.148 10 0 CGAEMN CCC[C@@H](C(=O)Nc1ccc(OCC2CC2)cc1)N(C)C ZINC000179313285 392695720 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522620273 /nfs/dbraw/zinc/62/02/73/522620273.db2.gz VDOCLKQOASHPJC-UHFFFAOYSA-N 0 1 253.777 3.009 10 0 CGAEMN CCN1CCC[C@H](Nc2ncc(Cl)cc2Cl)C1 ZINC000040503245 369159611 /nfs/dbraw/zinc/15/96/11/369159611.db2.gz AJNIMHVIMVIOOJ-JTQLQIEISA-N 0 1 274.195 3.285 10 0 CGAEMN COc1ccccc1C1CC(NCc2csc(C)n2)C1 ZINC000041010542 369167393 /nfs/dbraw/zinc/16/73/93/369167393.db2.gz UTWGRZSVTCRXKN-UHFFFAOYSA-N 0 1 288.416 3.496 10 0 CGAEMN CC(C)c1nc(CN2CCC[C@@H]2CCCO)cs1 ZINC000052762535 369470357 /nfs/dbraw/zinc/47/03/57/369470357.db2.gz TZAQJJCCCDSSRQ-CYBMUJFWSA-N 0 1 268.426 3.003 10 0 CGAEMN OCCC[C@H]1CCCN1Cc1cc(-c2ccccc2)on1 ZINC000052761991 369470786 /nfs/dbraw/zinc/47/07/86/369470786.db2.gz ZNHWSFNESYFZHX-MRXNPFEDSA-N 0 1 286.375 3.079 10 0 CGAEMN OCCC[C@@H]1CCCN1Cc1cc(-c2cccs2)on1 ZINC000052763038 369471909 /nfs/dbraw/zinc/47/19/09/369471909.db2.gz CLLRLLDXIAGJHH-ZDUSSCGKSA-N 0 1 292.404 3.140 10 0 CGAEMN Cc1ccc(F)cc1CN[C@@H]1COc2ccccc21 ZINC000129067242 370973535 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CC(C)c1csc(NC(=O)[C@H](C)N2[C@H](C)CC[C@@H]2C)n1 ZINC000101631900 370293514 /nfs/dbraw/zinc/29/35/14/370293514.db2.gz ZTITYXDNQZNYSJ-TUAOUCFPSA-N 0 1 295.452 3.466 10 0 CGAEMN Cc1ccc(O)c(CNCc2ccc(F)c(Cl)c2)n1 ZINC000103344802 370324281 /nfs/dbraw/zinc/32/42/81/370324281.db2.gz VMAJFRFAYIVJMU-UHFFFAOYSA-N 0 1 280.730 3.178 10 0 CGAEMN C[C@H]1OCC[C@H]1NCc1csc(-c2ccc(F)cc2)n1 ZINC000134238290 371314498 /nfs/dbraw/zinc/31/44/98/371314498.db2.gz JXNVOESRVHSIMK-QMTHXVAHSA-N 0 1 292.379 3.216 10 0 CGAEMN Fc1ccc(NC2CCN(C/C=C/Cl)CC2)cc1 ZINC000135173937 371398603 /nfs/dbraw/zinc/39/86/03/371398603.db2.gz JSNZJPKPIQASLV-UNXLUWIOSA-N 0 1 268.763 3.455 10 0 CGAEMN COC(=O)c1coc(CN[C@@H](C)c2ccccc2C)c1 ZINC000135708551 371446642 /nfs/dbraw/zinc/44/66/42/371446642.db2.gz ZHYNUTRPGCCOLX-LBPRGKRZSA-N 0 1 273.332 3.225 10 0 CGAEMN Cc1cc(CC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)[nH]n1 ZINC000151074393 371564324 /nfs/dbraw/zinc/56/43/24/371564324.db2.gz NKINUDATYMVDNW-AWEZNQCLSA-N 0 1 299.418 3.337 10 0 CGAEMN 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281.783 3.191 10 0 CGAEMN Fc1cc(CN2CCCC[C@H]2c2nnc[nH]2)ccc1Cl ZINC000189984643 375465581 /nfs/dbraw/zinc/46/55/81/375465581.db2.gz TZLKPIXJEHEOSA-ZDUSSCGKSA-N 0 1 294.761 3.324 10 0 CGAEMN Cc1nnc([C@@H](C)N2CC3(CCC3)C[C@@H]2C)s1 ZINC000335928222 375545882 /nfs/dbraw/zinc/54/58/82/375545882.db2.gz LBOFOPIYLZHXPJ-VHSXEESVSA-N 0 1 251.399 3.172 10 0 CGAEMN COc1cc(CN2CCO[C@@H]3CCCC[C@@H]32)ccc1C ZINC000193759873 375919497 /nfs/dbraw/zinc/91/94/97/375919497.db2.gz CQUXBYRJMINVRY-JKSUJKDBSA-N 0 1 275.392 3.147 10 0 CGAEMN COc1cc(CN2CCC[C@H]2c2cnn(C)c2)ccc1C ZINC000193879419 375934789 /nfs/dbraw/zinc/93/47/89/375934789.db2.gz ABPMUBNMBCVKMN-INIZCTEOSA-N 0 1 285.391 3.074 10 0 CGAEMN Cc1nc([C@@H]2CCCN2C[C@@H]2CCC=CO2)cs1 ZINC000194757348 376040779 /nfs/dbraw/zinc/04/07/79/376040779.db2.gz VJOQUJWAFLQIIM-JSGCOSHPSA-N 0 1 264.394 3.281 10 0 CGAEMN CCCCC(=C(C)O)C(=O)[C@H](CCCC)C(=O)OCC ZINC000225763407 376325304 /nfs/dbraw/zinc/32/53/04/376325304.db2.gz SYGVAGIPDVDRPF-KBPBESRZSA-N 0 1 284.396 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UASNKBPKCMOCFS-HOTGVXAUSA-N 0 1 273.376 3.009 10 0 CGAEMN Fc1ccc(Cl)cc1CN1CCCC[C@@H]1c1nnc[nH]1 ZINC000189802832 130023436 /nfs/dbraw/zinc/02/34/36/130023436.db2.gz HQZLVIRWYNKKJW-CYBMUJFWSA-N 0 1 294.761 3.324 10 0 CGAEMN COCc1cccc(CN[C@@H]2CCOc3ccccc32)c1 ZINC000038010601 391982706 /nfs/dbraw/zinc/98/27/06/391982706.db2.gz LVAVBYRZNQFGOK-QGZVFWFLSA-N 0 1 283.371 3.446 10 0 CGAEMN Cc1cn2c(CN3CCCC4(CC4)C3)c(C)nc2s1 ZINC000186620728 392784090 /nfs/dbraw/zinc/78/40/90/392784090.db2.gz XBZHSEPIPIRFRN-UHFFFAOYSA-N 0 1 275.421 3.389 10 0 CGAEMN CCc1nnc(CN(CCC(C)C)CCC(C)C)n1C ZINC000195063261 392954632 /nfs/dbraw/zinc/95/46/32/392954632.db2.gz MSWGPTRTPBELLP-UHFFFAOYSA-N 0 1 280.460 3.272 10 0 CGAEMN COc1ccc([C@@H](C)NCc2ncccc2C)cc1OC ZINC000071339484 165067619 /nfs/dbraw/zinc/06/76/19/165067619.db2.gz SGLXHWYTVFAJAO-CYBMUJFWSA-N 0 1 286.375 3.258 10 0 CGAEMN COc1ccc([C@@H]2C[C@H](C)N(Cc3cc(C)on3)C2)cc1 ZINC000076392670 165111268 /nfs/dbraw/zinc/11/12/68/165111268.db2.gz FBCAZKOBAVEVTL-SWLSCSKDSA-N 0 1 286.375 3.370 10 0 CGAEMN CCn1cccc1CNCc1ccc(F)c(F)c1 ZINC000091127516 165256935 /nfs/dbraw/zinc/25/69/35/165256935.db2.gz FYZJYEBSJOILOQ-UHFFFAOYSA-N 0 1 250.292 3.076 10 0 CGAEMN CC[C@H](C)NC(=O)[C@H](C)N[C@@H](C)c1ccc(C)c(F)c1 ZINC000094955546 165399380 /nfs/dbraw/zinc/39/93/80/165399380.db2.gz NMZBSMGWTHJSCS-AVGNSLFASA-N 0 1 280.387 3.088 10 0 CGAEMN CCN(Cc1nnc(C2CC2)n1C)[C@H]1CCCC[C@@H]1C ZINC000120031411 287176841 /nfs/dbraw/zinc/17/68/41/287176841.db2.gz FSEWICSHHQCAIJ-JSGCOSHPSA-N 0 1 276.428 3.093 10 0 CGAEMN CCN(Cc1nnc(C(C)C)n1C)[C@@H]1CCCC[C@@H]1C ZINC000120144689 287178849 /nfs/dbraw/zinc/17/88/49/287178849.db2.gz NCMGKEDZTCDYAU-UONOGXRCSA-N 0 1 278.444 3.339 10 0 CGAEMN Cc1ccc(N[C@@H]2CN3CCC2CC3)c(Cl)c1 ZINC000020470983 171213795 /nfs/dbraw/zinc/21/37/95/171213795.db2.gz YWFYCNUECRTWPZ-CQSZACIVSA-N 0 1 250.773 3.155 10 0 CGAEMN COc1ccc(-n2c(=S)[nH]nc2C2CC2)cc1Cl ZINC000020589502 171260209 /nfs/dbraw/zinc/26/02/09/171260209.db2.gz JDTVFNYTXSENSY-UHFFFAOYSA-N 0 1 281.768 3.469 10 0 CGAEMN COc1ccc(F)cc1[C@@H](N)c1ccc(C)s1 ZINC000035381483 172164845 /nfs/dbraw/zinc/16/48/45/172164845.db2.gz DSAKWOYTDCTTDT-CYBMUJFWSA-N 0 1 251.326 3.252 10 0 CGAEMN CN[C@H](c1ccc(Br)o1)c1ccc(F)cc1 ZINC000035463542 172211800 /nfs/dbraw/zinc/21/18/00/172211800.db2.gz HQGITXGGIMAJLI-LBPRGKRZSA-N 0 1 284.128 3.490 10 0 CGAEMN CN[C@@H](c1ccsc1)c1cc(F)ccc1OC ZINC000035498959 172231888 /nfs/dbraw/zinc/23/18/88/172231888.db2.gz HAULDXWZJPHQSW-ZDUSSCGKSA-N 0 1 251.326 3.205 10 0 CGAEMN CN(Cc1ccsc1)Cc1cccc(C(N)=S)c1 ZINC000035719235 172373062 /nfs/dbraw/zinc/37/30/62/172373062.db2.gz ZJJFDWKJJVVYBK-UHFFFAOYSA-N 0 1 276.430 3.014 10 0 CGAEMN FC(F)Oc1ccc(-n2c(=S)[nH]nc2C2CC2)cc1 ZINC000037327504 173127950 /nfs/dbraw/zinc/12/79/50/173127950.db2.gz HGSIEKZBTURRKD-UHFFFAOYSA-N 0 1 283.303 3.409 10 0 CGAEMN CCOc1ccc(C(=O)CN(C)C2CCCC2)cc1 ZINC000037415014 173191941 /nfs/dbraw/zinc/19/19/41/173191941.db2.gz QTWLXTCMGFUAIX-UHFFFAOYSA-N 0 1 261.365 3.142 10 0 CGAEMN Cc1ncc(CN[C@@H]2CCOc3ccccc32)s1 ZINC000037505396 173240445 /nfs/dbraw/zinc/24/04/45/173240445.db2.gz GENNSYNDVLCANB-CYBMUJFWSA-N 0 1 260.362 3.065 10 0 CGAEMN COc1ccc(-c2nc(CNC3CC3)cs2)cc1OC ZINC000040419327 174256766 /nfs/dbraw/zinc/25/67/66/174256766.db2.gz ANNYGXBGGXBPDG-UHFFFAOYSA-N 0 1 290.388 3.079 10 0 CGAEMN C[C@H]1CN(C/C=C/c2ccc(F)cc2)CCS1 ZINC000131385889 287377901 /nfs/dbraw/zinc/37/79/01/287377901.db2.gz UOCGPGHCABOFGF-JDGPPOGSSA-N 0 1 251.370 3.276 10 0 CGAEMN Cc1ccccc1NC(=O)CN[C@H](C)c1cccs1 ZINC000035133052 270027601 /nfs/dbraw/zinc/02/76/01/270027601.db2.gz BPRHKSDYHQJKGF-GFCCVEGCSA-N 0 1 274.389 3.346 10 0 CGAEMN CCC(C)(C)NC(=O)CN[C@@H](C)c1cccc(Cl)c1 ZINC000042300381 270032205 /nfs/dbraw/zinc/03/22/05/270032205.db2.gz ZYYGFGMXWYJZFC-NSHDSACASA-N 0 1 282.815 3.295 10 0 CGAEMN Cc1[nH]ncc1CN1C[C@H](C)Oc2ccc(Cl)cc21 ZINC000191658904 270075843 /nfs/dbraw/zinc/07/58/43/270075843.db2.gz KDPMVVXPLQGXCB-VIFPVBQESA-N 0 1 277.755 3.159 10 0 CGAEMN 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