smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1cccc(Cl)c1)C2)N[O-] ZINC000045387890 205096107 /nfs/dbraw/zinc/09/61/07/205096107.db2.gz LBJBWKZWTYXHJP-INIZCTEOSA-N -1 3 375.812 1.877 1 30 GDEFHM O=C(CN1C(=O)[C@H](Cc2ccccc2)NC2(C1=O)C1CC3CC(C1)CC2C3)N[O-] ZINC000072107071 205302740 /nfs/dbraw/zinc/30/27/40/205302740.db2.gz RZJSIRBRDNFWKZ-LHHOIKMPSA-N -1 3 397.475 1.256 1 30 GDEFHM Cc1cn(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)c(=O)cc1-c1ccccc1 ZINC000084618994 205396421 /nfs/dbraw/zinc/39/64/21/205396421.db2.gz DMGWBQQIGFGRBM-GOSISDBHSA-N -1 3 378.450 1.523 1 30 GDEFHM O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1 ZINC000001483838 581099811 /nfs/dbraw/zinc/09/98/11/581099811.db2.gz GPKHOALPIBZPBS-UHFFFAOYSA-N -1 3 393.421 1.207 1 30 GDEFHM Cc1ccc(S(=O)(=O)N(CC(=O)N[O-])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013808263 204514932 /nfs/dbraw/zinc/51/49/32/204514932.db2.gz FTUOECQUSPMQQZ-UHFFFAOYSA-N -1 3 379.394 1.600 1 30 GDEFHM C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(N(C)C)cc(O)c2C(=O)O[C@H]1C ZINC000038477836 205035787 /nfs/dbraw/zinc/03/57/87/205035787.db2.gz SSMOUJBHKFEDHM-HMNLTAHHSA-N -1 3 389.448 1.904 1 30 GDEFHM C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(N(C)C)cc(O)c2C(=O)O[C@H]1C ZINC000038477836 205035791 /nfs/dbraw/zinc/03/57/91/205035791.db2.gz SSMOUJBHKFEDHM-HMNLTAHHSA-N -1 3 389.448 1.904 1 30 GDEFHM Cc1ccc(Oc2ccc(N(C[C@](C)(O)C(=O)N[O-])S(C)(=O)=O)cc2)cc1 ZINC000029128090 204888510 /nfs/dbraw/zinc/88/85/10/204888510.db2.gz VAYOACRDUZWWKM-SFHVURJKSA-N -1 3 394.449 1.810 1 30 GDEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000003808476 581093460 /nfs/dbraw/zinc/09/34/60/581093460.db2.gz GKHRDWHFKKUYAX-KSZLIROESA-N -1 3 389.496 1.820 1 30 GDEFHM O=C(N[O-])[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1 ZINC000003818473 204019703 /nfs/dbraw/zinc/01/97/03/204019703.db2.gz KCRVQMUGCKXEME-MRXNPFEDSA-N -1 3 383.445 1.520 1 30 GDEFHM CC(C)C[C@@H](C(=O)N[O-])C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000049942622 205129957 /nfs/dbraw/zinc/12/99/57/205129957.db2.gz NLPLYTWJSCOWKX-HNNXBMFYSA-N -1 3 377.441 1.227 1 30 GDEFHM CN1CCOc2cc(S(=O)(=O)N3CCC(CCCC(=O)N[O-])CC3)ccc21 ZINC000073141131 536446356 /nfs/dbraw/zinc/44/63/56/536446356.db2.gz RFGQLSUKFUVKDU-UHFFFAOYSA-N -1 3 397.497 1.592 1 30 GDEFHM O=C(COCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)N[O-] ZINC000103233433 867692266 /nfs/dbraw/zinc/69/22/66/867692266.db2.gz QFKDCGAKZLTRIH-UHFFFAOYSA-N -1 3 380.444 1.941 1 30 GDEFHM O=C(N[O-])[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1 ZINC000003820956 204019180 /nfs/dbraw/zinc/01/91/80/204019180.db2.gz YZIGEYGKVJNXSU-KRWDZBQOSA-N -1 3 396.396 1.561 1 30 GDEFHM COc1ccc(-c2ccc(CN3[C@@H](C(=O)N[O-])CCS3(=O)=O)cc2)cc1 ZINC000013579356 581097358 /nfs/dbraw/zinc/09/73/58/581097358.db2.gz RNCWXNOSFWYLTA-QGZVFWFLSA-N -1 3 376.434 1.772 1 30 GDEFHM CC#CCOc1ccc(S(=O)(=O)N2CCSCC[C@@H]2C(=O)N[O-])cc1 ZINC000028335013 581093866 /nfs/dbraw/zinc/09/38/66/581093866.db2.gz KRUUUOUZTDKUCF-OAHLLOKOSA-N -1 3 384.479 1.090 1 30 GDEFHM CC[C@H]1CCCC([O-])=C(O)C(=O)C=CCc2cc(OC)cc(O)c2C(=O)O1 ZINC000049017716 205125345 /nfs/dbraw/zinc/12/53/45/205125345.db2.gz DEIDRRFLHDKLCQ-JXFTVDCBSA-N -1 3 376.405 1.990 1 30 GDEFHM CC[C@H]1CCCC(=O)C(O)=C([O-])C=CCc2cc(OC)cc(O)c2C(=O)O1 ZINC000049017716 205125348 /nfs/dbraw/zinc/12/53/48/205125348.db2.gz DEIDRRFLHDKLCQ-JXFTVDCBSA-N -1 3 376.405 1.990 1 30 GDEFHM CN[C@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3n2)C/C1=N\OC ZINC000095590427 136182341 /nfs/dbraw/zinc/18/23/41/136182341.db2.gz NIRXCSPDYFUILM-UGHXVNEISA-N -1 3 385.424 1.230 1 30 GDEFHM COc1ccc(-c2ccc(CN3[C@H](C(=O)N[O-])CCS3(=O)=O)cc2)cc1 ZINC000013579358 581097400 /nfs/dbraw/zinc/09/74/00/581097400.db2.gz RNCWXNOSFWYLTA-KRWDZBQOSA-N -1 3 376.434 1.772 1 30 GDEFHM O=C1c2c([O-])ccc(O)c2C(=O)C(N2CCN(c3ncccn3)CC2)=C1Cl ZINC000005940887 204158744 /nfs/dbraw/zinc/15/87/44/204158744.db2.gz FZSGKJYAYJKWQS-UHFFFAOYSA-N -1 3 386.795 1.539 1 30 GDEFHM O=C1c2c(O)ccc([O-])c2C(=O)C(N2CCN(c3ncccn3)CC2)=C1Cl ZINC000005940887 204158748 /nfs/dbraw/zinc/15/87/48/204158748.db2.gz FZSGKJYAYJKWQS-UHFFFAOYSA-N -1 3 386.795 1.539 1 30 GDEFHM C#Cc1ccc(Nc2c(F)c(=O)n3c(c2C(=O)[N-]OCCO)CCC3)c(F)c1 ZINC000043205685 206195554 /nfs/dbraw/zinc/19/55/54/206195554.db2.gz QUXCVJUXKUSVQD-UHFFFAOYSA-N -1 3 389.358 1.451 1 30 GDEFHM C[C@@](CCn1ccc(-c2ccccc2)c(F)c1=O)(C(=O)N[O-])S(C)(=O)=O ZINC000084602726 205395519 /nfs/dbraw/zinc/39/55/19/205395519.db2.gz HOINJJPRIPTWHR-QGZVFWFLSA-N -1 3 382.413 1.353 1 30 GDEFHM CC[C@@H]1CCCC([O-])=C(O)C(=O)C=CCc2cc(OC)cc(O)c2C(=O)O1 ZINC000049049261 205124873 /nfs/dbraw/zinc/12/48/73/205124873.db2.gz DEIDRRFLHDKLCQ-BMELMTPLSA-N -1 3 376.405 1.990 1 30 GDEFHM CC[C@@H]1CCCC(=O)C(O)=C([O-])C=CCc2cc(OC)cc(O)c2C(=O)O1 ZINC000049049261 205124877 /nfs/dbraw/zinc/12/48/77/205124877.db2.gz DEIDRRFLHDKLCQ-BMELMTPLSA-N -1 3 376.405 1.990 1 30 GDEFHM Cc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)N[O-])cc1 ZINC000013863158 207002374 /nfs/dbraw/zinc/00/23/74/207002374.db2.gz CFAGBSYSXHJKPL-ZDUSSCGKSA-N -1 3 393.421 1.988 1 30 GDEFHM CN1c2ccc(C#CCCCC(=O)N[O-])cc2C(c2ccccc2)=N[C@@H](O)C1=O ZINC000096916622 209135743 /nfs/dbraw/zinc/13/57/43/209135743.db2.gz VAYFPVNIXNPVGX-NRFANRHFSA-N -1 3 391.427 1.846 1 30 GDEFHM C[C@@](CCn1ccc(-c2cccc(F)c2)cc1=O)(C(=O)N[O-])S(C)(=O)=O ZINC000084617779 208094449 /nfs/dbraw/zinc/09/44/49/208094449.db2.gz GTGCFICAIHBXHV-QGZVFWFLSA-N -1 3 382.413 1.353 1 30 GDEFHM COc1cc(/C=C2\C(=O)[C@H]3C[C@@]45CCO[C@@H]2[C@@]4(COC5=O)O3)cc(OC)c1[O-] ZINC000095914481 291109727 /nfs/dbraw/zinc/10/97/27/291109727.db2.gz TUVALGATKQAMFP-OFVYYTBFSA-N -1 3 388.372 1.235 1 30 biogenic,in-vitro GDEFHM C[C@@H]1O[C@H](n2cc(Cl)c(=O)[n-]c2=O)C=C(OC(=O)c2ccccc2)C1=O ZINC000001623718 206386616 /nfs/dbraw/zinc/38/66/16/206386616.db2.gz PQRXZUOVFGTYQQ-ZANVPECISA-N -1 3 376.752 1.417 1 30 GDEFHM Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)N[O-])cc1 ZINC000013840077 207003135 /nfs/dbraw/zinc/00/31/35/207003135.db2.gz RHZYGLNNQRUSHU-ZDUSSCGKSA-N -1 3 393.421 1.988 1 30 GDEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1 ZINC000013863153 207003263 /nfs/dbraw/zinc/00/32/63/207003263.db2.gz TVVXNKNDFJCLHF-ZDUSSCGKSA-N -1 3 393.421 1.821 1 30 GDEFHM O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3ccccn3)cc2)CCOCC1 ZINC000027077359 207321875 /nfs/dbraw/zinc/32/18/75/207321875.db2.gz ZBJPGEDYMPNAIZ-UHFFFAOYSA-N -1 3 393.421 1.207 1 30 GDEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000027557522 207326645 /nfs/dbraw/zinc/32/66/45/207326645.db2.gz AICRATAGFKFORA-GFCCVEGCSA-N -1 3 379.394 1.680 1 30 GDEFHM O=C(N[O-])C1(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CCOCC1 ZINC000001483839 206384882 /nfs/dbraw/zinc/38/48/82/206384882.db2.gz FWJQSGAFJBBJTH-UHFFFAOYSA-N -1 3 394.424 1.826 1 30 GDEFHM C[C@H]1O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)C=C(OC(=O)c2ccccc2)C1=O ZINC000001623721 206386848 /nfs/dbraw/zinc/38/68/48/206386848.db2.gz PQRXZUOVFGTYQQ-NOZJJQNGSA-N -1 3 376.752 1.417 1 30 GDEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1 ZINC000013863152 207003313 /nfs/dbraw/zinc/00/33/13/207003313.db2.gz QBYIMEIVWGWYFH-LBPRGKRZSA-N -1 3 379.394 1.680 1 30 GDEFHM COc1ccc(S(=O)(=O)N(Cc2ccncc2)[C@@H](C(=O)N[O-])C(C)C)cc1 ZINC000014946057 207033245 /nfs/dbraw/zinc/03/32/45/207033245.db2.gz AXVDQNRFXPUVHM-QGZVFWFLSA-N -1 3 393.465 1.811 1 30 GDEFHM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)N[O-])CCCCC1 ZINC000029416599 207362151 /nfs/dbraw/zinc/36/21/51/207362151.db2.gz JWGYJPREQNGRDP-INIZCTEOSA-N -1 3 391.468 1.315 1 30 GDEFHM C[C@@](CCn1ccc(CCc2ccccc2)cc1=O)(C(=O)N[O-])S(C)(=O)=O ZINC000084620137 208093946 /nfs/dbraw/zinc/09/39/46/208093946.db2.gz JIKGFEMNIUOQBK-LJQANCHMSA-N -1 3 392.477 1.332 1 30 GDEFHM C[C@@](CCn1cc(F)c(-c2ccccc2)cc1=O)(C(=O)N[O-])S(C)(=O)=O ZINC000084618997 208092789 /nfs/dbraw/zinc/09/27/89/208092789.db2.gz HQFGZGRXOUOKGW-QGZVFWFLSA-N -1 3 382.413 1.353 1 30 GDEFHM C[C@@](CCn1cc(-c2ccc(Cl)c(F)c2)nn1)(C(=O)N[O-])S(C)(=O)=O ZINC000095554370 208232509 /nfs/dbraw/zinc/23/25/09/208232509.db2.gz UFKDEORCGBOJEB-CQSZACIVSA-N -1 3 390.824 1.436 1 30 GDEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3F)NC(=O)[N-]C1=O)C2 ZINC000064559457 209133902 /nfs/dbraw/zinc/13/39/02/209133902.db2.gz LZAWUKXXZFCEMY-OAQYLSRUSA-N -1 3 393.374 1.420 1 30 GDEFHM C=C1C[C@@](Cn2cc(Br)c(=O)[n-]c2=O)(c2ccc(F)cc2)OC1=O ZINC000026490494 206253165 /nfs/dbraw/zinc/25/31/65/206253165.db2.gz MKHCGQDQTGIMBV-MRXNPFEDSA-N -1 3 395.184 1.837 1 30 GDEFHM CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013835751 207002059 /nfs/dbraw/zinc/00/20/59/207002059.db2.gz SESDSMKBCYCQSU-WMLDXEAASA-N -1 3 397.497 1.208 1 30 GDEFHM CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(=O)N[O-])n1 ZINC000028466834 207343000 /nfs/dbraw/zinc/34/30/00/207343000.db2.gz CNYPMSYZXANIAK-UHFFFAOYSA-N -1 3 387.392 1.366 1 30 GDEFHM COC(=O)c1ccc([C@H](CC(=O)N[O-])S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000029397808 207361766 /nfs/dbraw/zinc/36/17/66/207361766.db2.gz JNJHUFNAFHUGBJ-INIZCTEOSA-N -1 3 393.417 1.892 1 30 GDEFHM C[C@@](CCn1ccc(-c2ccc(F)cc2)cc1=O)(C(=O)N[O-])S(C)(=O)=O ZINC000084596455 208094162 /nfs/dbraw/zinc/09/41/62/208094162.db2.gz GUZQWAOOMKXMJK-QGZVFWFLSA-N -1 3 382.413 1.353 1 30 GDEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3)NC(=O)[N-]C1=O)C2 ZINC000064559315 209134652 /nfs/dbraw/zinc/13/46/52/209134652.db2.gz LBDNRBQSFVHTLL-OAQYLSRUSA-N -1 3 375.384 1.281 1 30 GDEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000013840065 207002647 /nfs/dbraw/zinc/00/26/47/207002647.db2.gz AICRATAGFKFORA-LBPRGKRZSA-N -1 3 379.394 1.680 1 30 GDEFHM CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1N ZINC000026377557 207313632 /nfs/dbraw/zinc/31/36/32/207313632.db2.gz IIFXHPSLPRGQQO-IHYLXSPPSA-N -1 3 392.362 1.463 1 30 GDEFHM Cc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)N[O-])cc1 ZINC000028380937 207341063 /nfs/dbraw/zinc/34/10/63/207341063.db2.gz LUTKRKPVCCDDOR-IEBWSBKVSA-N -1 3 391.445 1.461 1 30 GDEFHM COc1cccc(-c2ccn(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)c(=O)c2)c1 ZINC000084635215 208093214 /nfs/dbraw/zinc/09/32/14/208093214.db2.gz WIPDPOYFBQKRFZ-GOSISDBHSA-N -1 3 394.449 1.223 1 30 GDEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C)c3)NC(=O)[N-]C1=O)C2 ZINC000064560311 209134122 /nfs/dbraw/zinc/13/41/22/209134122.db2.gz LUWQGOYLKPARQB-JOCHJYFZSA-N -1 3 389.411 1.589 1 30 GDEFHM CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000028861997 206255011 /nfs/dbraw/zinc/25/50/11/206255011.db2.gz YLRFPZVTHHHQAF-HNNXBMFYSA-N -1 3 397.522 1.512 1 30 GDEFHM CC(=O)N[C@@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-] ZINC000026645393 207318386 /nfs/dbraw/zinc/31/83/86/207318386.db2.gz ZNJTZTNWABBABD-INIZCTEOSA-N -1 3 378.406 1.263 1 30 GDEFHM COc1cccc(-c2cc(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)on2)c1F ZINC000095553257 208232696 /nfs/dbraw/zinc/23/26/96/208232696.db2.gz NXOTUZBMBWOEIM-MRXNPFEDSA-N -1 3 386.401 1.731 1 30 GDEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1 ZINC000026297085 207311820 /nfs/dbraw/zinc/31/18/20/207311820.db2.gz QBYIMEIVWGWYFH-GFCCVEGCSA-N -1 3 379.394 1.680 1 30 GDEFHM CC(C)[C@H](C(=O)N[O-])N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1 ZINC000028865111 207349268 /nfs/dbraw/zinc/34/92/68/207349268.db2.gz PMSJHLLBCDOJAE-MRXNPFEDSA-N -1 3 381.429 1.942 1 30 GDEFHM O=C(CCCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N[O-] ZINC000073141128 208033901 /nfs/dbraw/zinc/03/39/01/208033901.db2.gz BSSQRKJKNXWWHX-UHFFFAOYSA-N -1 3 384.454 1.534 1 30 GDEFHM C#CCN[C@@](C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-] ZINC000026653378 206253881 /nfs/dbraw/zinc/25/38/81/206253881.db2.gz HYJOVEQOBWVFPG-IBGZPJMESA-N -1 3 388.445 1.740 1 30 GDEFHM O=C1c2ccccc2C(=O)N1C/C=N/[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000017197767 210205900 /nfs/dbraw/zinc/20/59/00/210205900.db2.gz VJXKWLDYCVSMFJ-CAOOACKPSA-N -1 3 388.361 1.155 1 30 GDEFHM COc1ccc(C2=CCN(S(=O)(=O)N3CCCC[C@@H]3C(=O)N[O-])CC2)cc1 ZINC000013587223 210070711 /nfs/dbraw/zinc/07/07/11/210070711.db2.gz GPMGLCUAUHTFGI-QGZVFWFLSA-N -1 3 395.481 1.389 1 30 GDEFHM C[C@@](CCn1ccc(/C=C/c2ccccc2)cc1=O)(C(=O)N[O-])S(C)(=O)=O ZINC000084633959 211172734 /nfs/dbraw/zinc/17/27/34/211172734.db2.gz XEDWVFMYTNDTFX-CSHXORCISA-N -1 3 390.461 1.718 1 30 GDEFHM COc1cccc(C2=CCN(S(=O)(=O)N3CCCC[C@@H]3C(=O)N[O-])CC2)c1 ZINC000013587224 210070924 /nfs/dbraw/zinc/07/09/24/210070924.db2.gz JYXIHNAIKGHBBF-QGZVFWFLSA-N -1 3 395.481 1.389 1 30 GDEFHM O=C(N[O-])[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1 ZINC000000602985 209249893 /nfs/dbraw/zinc/24/98/93/209249893.db2.gz YZIGEYGKVJNXSU-QGZVFWFLSA-N -1 3 396.396 1.561 1 30 GDEFHM O=C(CNS(=O)(=O)c1ccc(OCc2cccc3cccnc32)cc1)N[O-] ZINC000096284916 211331502 /nfs/dbraw/zinc/33/15/02/211331502.db2.gz GPJRFRUTVIKWFY-UHFFFAOYSA-N -1 3 387.417 1.598 1 30 GDEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1 ZINC000013840067 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376.372 1.516 1 30 in-vivo GDEFHM Cc1ccc(-c2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)N[O-])cc2)cc1 ZINC000028382070 581092055 /nfs/dbraw/zinc/09/20/55/581092055.db2.gz JIAWWQZPHLPQPH-IEBWSBKVSA-N -1 3 391.445 1.461 1 30 GDEFHM CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])C2CCSCC2)cc1 ZINC000013586012 212098167 /nfs/dbraw/zinc/09/81/67/212098167.db2.gz PSKIOMJBUJPQBG-MRXNPFEDSA-N -1 3 383.491 1.880 1 30 GDEFHM COc1ccc(N(CCC(=O)N[O-])S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000060049605 222058047 /nfs/dbraw/zinc/05/80/47/222058047.db2.gz WRMZKSJPUZZTLF-UHFFFAOYSA-N -1 3 380.422 1.795 1 30 GDEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)cc3)NC(=O)[N-]C1=O)C2 ZINC000064549270 222073527 /nfs/dbraw/zinc/07/35/27/222073527.db2.gz AOGLMYLOFXJKAD-OAQYLSRUSA-N -1 3 393.374 1.420 1 30 GDEFHM C=C(C)[C@](Cc1cccnc1)(C(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1 ZINC000028969829 212108972 /nfs/dbraw/zinc/10/89/72/212108972.db2.gz YNYCJXFJTBMLCP-GOSISDBHSA-N -1 3 376.434 1.927 1 30 GDEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1 ZINC000072110236 222205802 /nfs/dbraw/zinc/20/58/02/222205802.db2.gz BIHFHTLMZBLJAX-UHFFFAOYSA-N -1 3 378.406 1.702 1 30 GDEFHM COc1ccc(-c2ccn(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)c(=O)c2)cc1 ZINC000084597076 222318284 /nfs/dbraw/zinc/31/82/84/222318284.db2.gz LHRSHRZWNPQALQ-GOSISDBHSA-N -1 3 394.449 1.223 1 30 GDEFHM C=C1C[C@](Cn2cc(Br)c(=O)[n-]c2=O)(c2ccc(F)cc2)OC1=O ZINC000026490489 212107170 /nfs/dbraw/zinc/10/71/70/212107170.db2.gz MKHCGQDQTGIMBV-INIZCTEOSA-N -1 3 395.184 1.837 1 30 GDEFHM CCCc1cc(C(=O)N[C@H](CO)C(=O)N[O-])cc(OC(F)(F)F)c1OC ZINC000013474950 221269074 /nfs/dbraw/zinc/26/90/74/221269074.db2.gz JMJREAKXLBVPAR-SNVBAGLBSA-N -1 3 380.319 1.142 1 30 GDEFHM O=C(N[O-])[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1 ZINC000072105202 222205819 /nfs/dbraw/zinc/20/58/19/222205819.db2.gz KHFDTUWBQVBNOW-OALUTQOASA-N -1 3 378.432 1.415 1 30 GDEFHM C#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000034801930 212110590 /nfs/dbraw/zinc/11/05/90/212110590.db2.gz KLSLMSQYLRDFGN-AWEZNQCLSA-N -1 3 384.479 1.089 1 30 GDEFHM CCS[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000013802344 221288916 /nfs/dbraw/zinc/28/89/16/221288916.db2.gz ZGKUJTYUDXWQCL-FRRDWIJNSA-N -1 3 375.535 1.553 1 30 GDEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C)NC(=O)[N-]C1=O)C2 ZINC000064560580 222073590 /nfs/dbraw/zinc/07/35/90/222073590.db2.gz QCVXMNJEVPBACX-JOCHJYFZSA-N -1 3 389.411 1.589 1 30 GDEFHM CC#CCOc1ccc(S(=O)(=O)N(CC(=O)N[O-])Cc2cccnc2)cc1 ZINC000013537378 581093762 /nfs/dbraw/zinc/09/37/62/581093762.db2.gz ZOPDCQZNGWSOLM-UHFFFAOYSA-N -1 3 389.433 1.180 1 30 GDEFHM C#CCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000028572463 212108955 /nfs/dbraw/zinc/10/89/55/212108955.db2.gz ZWHGUGYVAMXPJZ-HNNXBMFYSA-N -1 3 398.506 1.479 1 30 GDEFHM CC#CCOc1ccc(S(=O)(=O)N2CCCSC[C@H]2C(=O)N[O-])cc1 ZINC000028343507 212108820 /nfs/dbraw/zinc/10/88/20/212108820.db2.gz UFYJMKIWYONTIU-HNNXBMFYSA-N -1 3 384.479 1.090 1 30 GDEFHM COc1ccc(S(=O)(=O)N(CC(=O)N[O-])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000010450306 221103467 /nfs/dbraw/zinc/10/34/67/221103467.db2.gz LOYIGNDQOZNJNZ-UHFFFAOYSA-N -1 3 395.393 1.300 1 30 GDEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(CC)CC2)cc1 ZINC000013521068 221270494 /nfs/dbraw/zinc/27/04/94/221270494.db2.gz WRYYVCSFLUPFIQ-UHFFFAOYSA-N -1 3 384.498 1.999 1 30 GDEFHM C[C@@H](O)[C@@H](NC(=O)NCCc1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-] ZINC000066066589 222136522 /nfs/dbraw/zinc/13/65/22/222136522.db2.gz ATIZCUSSSKMCKM-DNVCBOLYSA-N -1 3 381.432 1.183 1 30 GDEFHM