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(CCCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N[O-] ZINC000073137920 205354903 /nfs/dbraw/zinc/35/49/03/205354903.db2.gz KCOMLHYZTSPXJY-UHFFFAOYSA-N -1 3 394.415 2.782 1 30 GFEFHM CC(C)CCN([C@@H](C(=O)N[O-])C(C)C)S(=O)(=O)c1ccc2ncccc2c1 ZINC000073169693 205355173 /nfs/dbraw/zinc/35/51/73/205355173.db2.gz XUBGKCSUKRWGIB-GOSISDBHSA-N -1 3 393.509 2.802 1 30 GFEFHM COc1ccc(S(=O)(=O)[C@H](Cc2cccc3ccccc32)C(=O)N[O-])cc1 ZINC000084652365 205397120 /nfs/dbraw/zinc/39/71/20/205397120.db2.gz HSBWZJKAIHGRCK-LJQANCHMSA-N -1 3 385.441 2.739 1 30 GFEFHM C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)N[O-])ccc2NC1=O ZINC000096916630 206223865 /nfs/dbraw/zinc/22/38/65/206223865.db2.gz ZEZRNDUSXIQAAE-HNNXBMFYSA-N -1 3 375.428 2.892 1 30 GFEFHM CC[C@H](C)C(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013335199 291120060 /nfs/dbraw/zinc/12/00/60/291120060.db2.gz TUMGOWVNVIUJQW-XLDLELJVSA-N -1 3 388.416 2.688 1 30 biogenic,in-vitro GFEFHM CC[C@H](C)C(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013335199 291120066 /nfs/dbraw/zinc/12/00/66/291120066.db2.gz TUMGOWVNVIUJQW-XLDLELJVSA-N -1 3 388.416 2.688 1 30 biogenic,in-vitro GFEFHM CN1c2ccc(C#CCCCC(=O)N[O-])cc2C(c2ccccc2)=NCC1=O ZINC000040955037 206194094 /nfs/dbraw/zinc/19/40/94/206194094.db2.gz QAQYDEZWNNDIDK-UHFFFAOYSA-N -1 3 375.428 2.528 1 30 GFEFHM O=C(CCCCCN1c2ccccc2S(=O)(=O)c2ccccc2C1=O)N[O-] ZINC000036475277 205017069 /nfs/dbraw/zinc/01/70/69/205017069.db2.gz RJAYGVNEJDTCPZ-UHFFFAOYSA-N -1 3 388.445 2.545 1 30 GFEFHM CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)N[O-])OC(C)C)s2)cc1 ZINC000043079013 205082033 /nfs/dbraw/zinc/08/20/33/205082033.db2.gz KJDPTHLLJDQIMT-UHFFFAOYSA-N -1 3 398.506 2.814 1 30 GFEFHM CN(C)S(=O)(=O)c1ccc(-c2csc(=NN=Cc3ccco3)[n-]2)cc1 ZINC000013133168 521973579 /nfs/dbraw/zinc/97/35/79/521973579.db2.gz GWCXEFGKGPBFIY-YVLHZVERSA-N -1 3 376.463 2.521 1 30 GFEFHM CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1 ZINC000028701854 207346522 /nfs/dbraw/zinc/34/65/22/207346522.db2.gz AMIZSFRPEJZLFK-OAHLLOKOSA-N -1 3 382.505 2.660 1 30 GFEFHM O=C([O-])CC1S/C(=N\N=C\c2ccccc2[N+](=O)[O-])N(c2ccccc2)C1=O ZINC000028522844 207342115 /nfs/dbraw/zinc/34/21/15/207342115.db2.gz SWKXPEMHFGPTKT-XWIYIHPTSA-N -1 3 398.400 2.908 1 30 GFEFHM COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@H](C(C)(C)O)[C@H]2O ZINC000095099538 291121971 /nfs/dbraw/zinc/12/19/71/291121971.db2.gz UUOVFPDXGVDPEN-FGMZYGIMSA-N -1 3 386.400 2.568 1 30 biogenic,in-vitro GFEFHM COc1cc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)ccc1O ZINC000029038245 207354405 /nfs/dbraw/zinc/35/44/05/207354405.db2.gz HEJKCHSWUQRZRU-TUDXGXLOSA-N -1 3 399.428 2.714 1 30 GFEFHM COc1ccc(Oc2ccc(S(=O)(=O)[C@H]3CCCN([O-])C3=O)cc2)cc1 ZINC000029129909 207355204 /nfs/dbraw/zinc/35/52/04/207355204.db2.gz RWHRRAZIYVBNOY-KRWDZBQOSA-N -1 3 377.418 2.641 1 30 GFEFHM C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1 ZINC000027555581 207327334 /nfs/dbraw/zinc/32/73/34/207327334.db2.gz NZNHOVBNJSAOSZ-LLVKDONJSA-N -1 3 392.393 2.906 1 30 GFEFHM COc1ccc(S(=O)(=O)[N-]c2ccc(/C=C(C)/C=C/C(=O)NO)cc2)cc1 ZINC000026499715 207315221 /nfs/dbraw/zinc/31/52/21/207315221.db2.gz LQVOPOOSNCJYEY-YQIFXAOGSA-N -1 3 388.445 2.961 1 30 GFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F ZINC000027554917 207327201 /nfs/dbraw/zinc/32/72/01/207327201.db2.gz ILEWHNIGBOCHFV-JTQLQIEISA-N -1 3 394.334 2.801 1 30 GFEFHM C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc([O-])cc3O)C(=O)C2=CO1 ZINC000008682228 206262352 /nfs/dbraw/zinc/26/23/52/206262352.db2.gz ZLULUXWJVBHEMS-FNEOHHHZSA-N -1 3 382.368 2.774 1 30 in-vitro GFEFHM CCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000014277692 207019520 /nfs/dbraw/zinc/01/95/20/207019520.db2.gz AZODBPSQRNONKH-NVXWUHKLSA-N -1 3 385.549 2.916 1 30 GFEFHM O=C([O-])CC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C1=O ZINC000028523236 207342814 /nfs/dbraw/zinc/34/28/14/207342814.db2.gz WKVXPOUXRZVXAK-HBGFAMMFSA-N -1 3 398.400 2.908 1 30 GFEFHM COc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCCN([O-])C3=O)cc2)cc1 ZINC000029129907 207355620 /nfs/dbraw/zinc/35/56/20/207355620.db2.gz RWHRRAZIYVBNOY-QGZVFWFLSA-N -1 3 377.418 2.641 1 30 GFEFHM CCN(CC)c1ccc(/C=N\[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000033530341 520886022 /nfs/dbraw/zinc/88/60/22/520886022.db2.gz VXXSSODKNLNCPH-AQTBWJFISA-N -1 3 376.438 2.753 1 30 GFEFHM COc1ccc(C2(C#N)CCN([C@@H](C)C(=O)N[O-])CC2)cc1OC1CCCC1 ZINC000013588513 206982773 /nfs/dbraw/zinc/98/27/73/206982773.db2.gz NSYYFQMQNAQQGB-HNNXBMFYSA-N -1 3 387.480 2.768 1 30 GFEFHM COC(=O)[C@]1(c2cccc(OCc3ccc(Cl)cc3)c2)C[C@H]1C(=O)N[O-] ZINC000029135312 207358534 /nfs/dbraw/zinc/35/85/34/207358534.db2.gz ITHBVBYDVWARMD-LPHOPBHVSA-N -1 3 375.808 2.855 1 30 GFEFHM CCO[P@](=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000028013130 207333700 /nfs/dbraw/zinc/33/37/00/207333700.db2.gz NQYWUYPYYFALAI-WGDIFIGCSA-N -1 3 378.340 2.613 1 30 GFEFHM CCCc1cc(C2=N[C@@H](C(=O)N[O-])CS2)cc(OC(F)(F)F)c1OC ZINC000013474966 210063323 /nfs/dbraw/zinc/06/33/23/210063323.db2.gz COGYJDAPEVMXAT-SNVBAGLBSA-N -1 3 378.372 2.914 1 30 GFEFHM Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN([O-])C3=O)s2)cc1 ZINC000073166893 211125824 /nfs/dbraw/zinc/12/58/24/211125824.db2.gz CUGNLRWAORUYPI-CQSZACIVSA-N -1 3 378.475 2.548 1 30 GFEFHM O=C(CCCC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N[O-] ZINC000073169392 211125545 /nfs/dbraw/zinc/12/55/45/211125545.db2.gz CFXCFYXPOCRGKN-UHFFFAOYSA-N -1 3 394.415 2.782 1 30 GFEFHM CCCCCCOc1ccc(S(=O)(=O)N(CC(=O)N[O-])CC(C)C)cc1 ZINC000013764056 210090726 /nfs/dbraw/zinc/09/07/26/210090726.db2.gz MEGRMEXCUOBMOZ-UHFFFAOYSA-N -1 3 386.514 2.798 1 30 GFEFHM O=C(CCCC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N[O-] ZINC000073137950 211125033 /nfs/dbraw/zinc/12/50/33/211125033.db2.gz HEDBSXFMGOEZEK-UHFFFAOYSA-N -1 3 394.415 2.782 1 30 GFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])Sc1ccccc1[N+](=O)[O-] ZINC000013863205 210096574 /nfs/dbraw/zinc/09/65/74/210096574.db2.gz KXABMRVHZONRQF-NSHDSACASA-N -1 3 392.393 2.906 1 30 GFEFHM C=CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(OC)c1OC ZINC000034343074 209182941 /nfs/dbraw/zinc/18/29/41/209182941.db2.gz GKZQXGJWJBZSMC-NSHDSACASA-N -1 3 399.285 2.552 1 30 GFEFHM Nc1nc(C#C[C@]([O-])(c2ccccc2)C(F)(F)F)cn2nc(-c3ccco3)nc12 ZINC000028136936 209181084 /nfs/dbraw/zinc/18/10/84/209181084.db2.gz LXMJVAXBNDITNB-SFHVURJKSA-N -1 3 399.332 2.768 1 30 GFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1F ZINC000013863201 210096055 /nfs/dbraw/zinc/09/60/55/210096055.db2.gz YKYVREYREMAPJP-JTQLQIEISA-N -1 3 394.334 2.801 1 30 GFEFHM CC(C)=CC[C@@H](OC(=O)[C@@H]1CCOC1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000072180278 211082454 /nfs/dbraw/zinc/08/24/54/211082454.db2.gz AWVCYVOFWQRSLG-SJKOYZFVSA-N -1 3 386.400 2.708 1 30 GFEFHM CC(C)=CC[C@@H](OC(=O)[C@@H]1CCOC1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000072180278 211082451 /nfs/dbraw/zinc/08/24/51/211082451.db2.gz AWVCYVOFWQRSLG-SJKOYZFVSA-N -1 3 386.400 2.708 1 30 GFEFHM COC[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c([O-])cccc4O[C@]123 ZINC000095586709 211280378 /nfs/dbraw/zinc/28/03/78/211280378.db2.gz KKPBMYHMXYLZMU-KAECUYRPSA-N -1 3 396.439 2.849 1 30 GFEFHM O=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC=CCN1[O-] ZINC000073141930 211125000 /nfs/dbraw/zinc/12/50/00/211125000.db2.gz RLGVFNMHAUPJOV-QGZVFWFLSA-N -1 3 392.864 2.832 1 30 GFEFHM C=CCN1CCC[C@H]1CNC(=O)c1c([O-])c(OC)cc(Br)c1OC ZINC000034343076 209182560 /nfs/dbraw/zinc/18/25/60/209182560.db2.gz QSMBPKWYIRFETR-NSHDSACASA-N -1 3 399.285 2.552 1 30 GFEFHM COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@@H](C(C)(C)O)[C@@H]2O ZINC000095099537 291121969 /nfs/dbraw/zinc/12/19/69/291121969.db2.gz UUOVFPDXGVDPEN-NTFMERETSA-N -1 3 386.400 2.568 1 30 biogenic,in-vitro GFEFHM C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1F ZINC000026376102 221639490 /nfs/dbraw/zinc/63/94/90/221639490.db2.gz YKYVREYREMAPJP-SNVBAGLBSA-N -1 3 394.334 2.801 1 30 GFEFHM N#Cc1cccc(Cc2c(=O)[n-]c(=O)[nH]c2N2CCC(c3ccccc3)CC2)c1 ZINC000028708016 221682665 /nfs/dbraw/zinc/68/26/65/221682665.db2.gz FDNBJVSWLSNEDU-UHFFFAOYSA-N -1 3 386.455 2.910 1 30 GFEFHM O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1)N[O-] ZINC000013808315 221291083 /nfs/dbraw/zinc/29/10/83/221291083.db2.gz HIWQTXDWQYKMGH-UHFFFAOYSA-N -1 3 378.772 2.788 1 30 GFEFHM CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccsc2C[C@@H]1C(=O)N[O-] ZINC000013472502 221269242 /nfs/dbraw/zinc/26/92/42/221269242.db2.gz CDUNTBSHRUTDFM-BZQUYTCOSA-N -1 3 396.405 2.544 1 30 GFEFHM C/C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc([O-])cc3O)C(=O)C2=CO1 ZINC000073062474 222267747 /nfs/dbraw/zinc/26/77/47/222267747.db2.gz ZLULUXWJVBHEMS-OLEQZPESSA-N -1 3 382.368 2.774 1 30 GFEFHM CC(C)CC(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000033832311 291119229 /nfs/dbraw/zinc/11/92/29/291119229.db2.gz YEXHSSJAIYSMOW-KXPUMZMLSA-N -1 3 388.416 2.688 1 30 biogenic,in-vitro GFEFHM CC(C)CC(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000033832311 291119230 /nfs/dbraw/zinc/11/92/30/291119230.db2.gz YEXHSSJAIYSMOW-KXPUMZMLSA-N -1 3 388.416 2.688 1 30 biogenic,in-vitro GFEFHM O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCC1 ZINC000027077816 581099730 /nfs/dbraw/zinc/09/97/30/581099730.db2.gz SQQHSADBIVCBBM-UHFFFAOYSA-N -1 3 394.424 2.715 1 30 GFEFHM O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCN1[O-] ZINC000029128609 221689941 /nfs/dbraw/zinc/68/99/41/221689941.db2.gz DIWCYPNWGCAUKU-MRXNPFEDSA-N -1 3 396.852 2.791 1 30 GFEFHM C/C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc([O-])cc3O)C(=O)C2=CO1 ZINC000073062479 222267580 /nfs/dbraw/zinc/26/75/80/222267580.db2.gz ZLULUXWJVBHEMS-NYPGBQQYSA-N -1 3 382.368 2.774 1 30 GFEFHM COc1cc2c(c3c1C(=O)/C(=C/c1ccc([O-])c(O)c1)O3)C[C@@H](C(C)(C)O)O2 ZINC000095589438 222358469 /nfs/dbraw/zinc/35/84/69/222358469.db2.gz QYYRHQJYLLUVLG-UGIZUQJLSA-N -1 3 384.384 2.797 1 30 GFEFHM CC(C)C(=O)O[C@@H]1c2c3c(c([O-])cc2C(=O)[C@]2(C)O[C@H]12)-c1c(cccc1O)C3=O ZINC000015217225 560229395 /nfs/dbraw/zinc/22/93/95/560229395.db2.gz UIKYAUSFWRLFDK-UZKOGDIHSA-N -1 3 394.379 2.903 1 30 in-vitro GFEFHM COc1ccc(S(=O)(=O)[C@](C)(C/C=C/c2ccccc2)C(=O)N[O-])cc1 ZINC000013520783 581097624 /nfs/dbraw/zinc/09/76/24/581097624.db2.gz BKJCTJQMBGJOHN-MBNRZODZSA-N -1 3 375.446 2.837 1 30 GFEFHM CN1c2ccc(C#CCCCCC(=O)N[O-])cc2C(c2ccccc2)=NCC1=O ZINC000096916626 206224022 /nfs/dbraw/zinc/22/40/22/206224022.db2.gz FXRQXSOJXFXFKW-UHFFFAOYSA-N -1 3 389.455 2.918 1 30 GFEFHM CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)[C@H](O)[C@H](OC(=O)c3ccc([O-])cc3)[C@H]21 ZINC000095912664 291119253 /nfs/dbraw/zinc/11/92/53/291119253.db2.gz XTOQJXMBZNXKOK-TWDCHCNYSA-N -1 3 390.476 2.643 1 30 biogenic,in-vitro GFEFHM CC(C)C(=O)O[C@H]1c2c3c(c([O-])cc2C(=O)[C@]2(C)O[C@H]12)-c1c(cccc1O)C3=O ZINC000015217224 560229390 /nfs/dbraw/zinc/22/93/90/560229390.db2.gz UIKYAUSFWRLFDK-DWLFOUALSA-N -1 3 394.379 2.903 1 30 in-vitro GFEFHM COc1ccc(S(=O)(=O)[C@@](C)(C/C=C/c2ccccc2)C(=O)N[O-])cc1 ZINC000013520780 581097662 /nfs/dbraw/zinc/09/76/62/581097662.db2.gz BKJCTJQMBGJOHN-AIADIJKESA-N -1 3 375.446 2.837 1 30 GFEFHM C[C@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)N[O-])ccc2N(C)C1=O ZINC000040955035 206193615 /nfs/dbraw/zinc/19/36/15/206193615.db2.gz URBKTLVNKHMUNZ-MRXNPFEDSA-N -1 3 389.455 2.916 1 30 GFEFHM C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1 ZINC000013863204 207003019 /nfs/dbraw/zinc/00/30/19/207003019.db2.gz YGNBXMMBEIMICG-NSHDSACASA-N -1 3 392.393 2.906 1 30 GFEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)N[O-])C1CCCCC1)C(C)(C)C ZINC000028768333 207348703 /nfs/dbraw/zinc/34/87/03/207348703.db2.gz HCAGVHGQPPXQPY-IXDOHACOSA-N -1 3 397.560 2.628 1 30 GFEFHM CC(C)C(=O)N(C[C@H](O)C(=O)N[O-])c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000029127986 207356357 /nfs/dbraw/zinc/35/63/57/207356357.db2.gz QMFXBRFSLXUTKY-KRWDZBQOSA-N -1 3 392.839 2.988 1 30 GFEFHM N#Cc1ccc(Cc2c(=O)[n-]c(=O)[nH]c2N2CCC(c3ccccc3)CC2)cc1 ZINC000028708012 207346103 /nfs/dbraw/zinc/34/61/03/207346103.db2.gz JJOARETWHNJGQM-UHFFFAOYSA-N -1 3 386.455 2.910 1 30 GFEFHM COc1cc(-c2[n-]c(=S)nc(-n3nc(C)cc3C)c2C#N)cc(O)c1OC ZINC000096932365 208330120 /nfs/dbraw/zinc/33/01/20/208330120.db2.gz CCRFZVIZWCNSSF-UHFFFAOYSA-N -1 3 383.433 2.829 1 30 GFEFHM CCOC(=O)c1cc([C@H]2CCN(c3ccccc3)C2=O)c(C(=O)C=C(C)N)[n-]1 ZINC000018008764 207090728 /nfs/dbraw/zinc/09/07/28/207090728.db2.gz HTWUULMENCKCIQ-BMOGTNHUSA-N -1 3 381.432 2.757 1 30 GFEFHM CCO[P@](=O)(c1cccc(F)c1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000028015180 207333318 /nfs/dbraw/zinc/33/33/18/207333318.db2.gz KADFIIKJGHEHDF-WGDIFIGCSA-N -1 3 378.340 2.613 1 30 GFEFHM O=C(Nc1ccc(CCc2nnn[n-]2)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000028087569 207335574 /nfs/dbraw/zinc/33/55/74/207335574.db2.gz XRZRSWUCBBFZMB-UHFFFAOYSA-N -1 3 385.243 2.756 1 30 GFEFHM O=C(Nc1ccc(CCc2nn[n-]n2)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000028087569 207335578 /nfs/dbraw/zinc/33/55/78/207335578.db2.gz XRZRSWUCBBFZMB-UHFFFAOYSA-N -1 3 385.243 2.756 1 30 GFEFHM O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1)N[O-] ZINC000013808322 207000866 /nfs/dbraw/zinc/00/08/66/207000866.db2.gz DCSHLVVGHNRVCO-UHFFFAOYSA-N -1 3 378.366 2.518 1 30 GFEFHM CC(C)CN(CC(=O)N[O-])S(=O)(=O)c1ccc(OCC2CCCCC2)cc1 ZINC000013764058 210089631 /nfs/dbraw/zinc/08/96/31/210089631.db2.gz POWDSMHQGXHJER-UHFFFAOYSA-N -1 3 398.525 2.798 1 30 GFEFHM Nc1nc(C#C[C@@]([O-])(c2ccccc2)C(F)(F)F)cn2nc(-c3ccco3)nc12 ZINC000028136930 209180462 /nfs/dbraw/zinc/18/04/62/209180462.db2.gz LXMJVAXBNDITNB-GOSISDBHSA-N -1 3 399.332 2.768 1 30 GFEFHM COc1cc2c(c3c1C(=O)/C(=C/c1ccc([O-])c(O)c1)O3)C[C@H](C(C)(C)O)O2 ZINC000095589439 211280694 /nfs/dbraw/zinc/28/06/94/211280694.db2.gz QYYRHQJYLLUVLG-BOVGMKJQSA-N -1 3 384.384 2.797 1 30 GFEFHM O=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1[O-] ZINC000073166895 211125523 /nfs/dbraw/zinc/12/55/23/211125523.db2.gz KTGKATYAFOIELE-CYBMUJFWSA-N -1 3 398.893 2.893 1 30 GFEFHM CS(=O)(=O)Nc1cccc(-c2cc(-c3ccc([O-])cc3)c(C#N)c(N)n2)c1 ZINC000095592653 211280040 /nfs/dbraw/zinc/28/00/40/211280040.db2.gz OCXIHVFGJMTHND-UHFFFAOYSA-N -1 3 380.429 2.947 1 30 GFEFHM O=C(Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)c1)N[O-] ZINC000028458905 581101434 /nfs/dbraw/zinc/10/14/34/581101434.db2.gz NHLBZKSIGVTEGJ-UHFFFAOYSA-N -1 3 377.400 2.961 1 30 GFEFHM CCCc1cc(C2=N[C@H](C(=O)N[O-])CS2)cc(OC(F)(F)F)c1OC ZINC000013474967 210063536 /nfs/dbraw/zinc/06/35/36/210063536.db2.gz COGYJDAPEVMXAT-JTQLQIEISA-N -1 3 378.372 2.914 1 30 GFEFHM CC(C)=CC[C@@H](O[C@H](O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000059586481 291119225 /nfs/dbraw/zinc/11/92/25/291119225.db2.gz XHHVBCRPHZNNCL-SJORKVTESA-N -1 3 390.432 2.624 1 30 biogenic,in-vitro GFEFHM CC(C)=CC[C@@H](O[C@H](O)CC(C)(C)O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000059586481 291119226 /nfs/dbraw/zinc/11/92/26/291119226.db2.gz XHHVBCRPHZNNCL-SJORKVTESA-N -1 3 390.432 2.624 1 30 biogenic,in-vitro GFEFHM O=C(NO)c1ccc(Cc2ccc3c(c2O)C(=O)c2c([O-])cccc2C3)cc1 ZINC000013606211 210072927 /nfs/dbraw/zinc/07/29/27/210072927.db2.gz RDWSVVWNIJZOMI-UHFFFAOYSA-N -1 3 375.380 2.943 1 30 GFEFHM C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)N[O-])ccc2N(C)C1=O ZINC000040430189 212041420 /nfs/dbraw/zinc/04/14/20/212041420.db2.gz URBKTLVNKHMUNZ-INIZCTEOSA-N -1 3 389.455 2.916 1 30 GFEFHM O=C(N[O-])[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000013579370 210068293 /nfs/dbraw/zinc/06/82/93/210068293.db2.gz XBJDUGZISLIDRA-QGZVFWFLSA-N -1 3 394.880 2.807 1 30 GFEFHM COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@H](C(C)(C)O)[C@@H]2O ZINC000095099535 291121960 /nfs/dbraw/zinc/12/19/60/291121960.db2.gz UUOVFPDXGVDPEN-NVLKRUCJSA-N -1 3 386.400 2.568 1 30 biogenic,in-vitro GFEFHM Cc1cncc(C)c1COc1ccc([C@]2(C)CCN([C@H](C)C(=O)N[O-])C2=O)cc1 ZINC000027555483 581091700 /nfs/dbraw/zinc/09/17/00/581091700.db2.gz YBFNSQBHQFSVAT-ZHRRBRCNSA-N -1 3 397.475 2.661 1 30 GFEFHM CC(C)=CC[C@@H](OC(=O)[C@H]1CCCO1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000072180281 222216477 /nfs/dbraw/zinc/21/64/77/222216477.db2.gz DQBRHDLUKVGVTI-IAGOWNOFSA-N -1 3 386.400 2.850 1 30 GFEFHM CC(C)=CC[C@@H](OC(=O)[C@H]1CCCO1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000072180281 222216479 /nfs/dbraw/zinc/21/64/79/222216479.db2.gz DQBRHDLUKVGVTI-IAGOWNOFSA-N -1 3 386.400 2.850 1 30 GFEFHM O=C(COc1ccccc1)Nc1nc(-c2ccc(CC(=O)N[O-])s2)cs1 ZINC000029131912 581101725 /nfs/dbraw/zinc/10/17/25/581101725.db2.gz LHWRBBYEMYYRDD-UHFFFAOYSA-N -1 3 389.458 2.937 1 30 GFEFHM COc1ccc(S(=O)(=O)[C@@H](Cc2cccc3ccccc32)C(=O)N[O-])cc1 ZINC000084652364 222319667 /nfs/dbraw/zinc/31/96/67/222319667.db2.gz HSBWZJKAIHGRCK-IBGZPJMESA-N -1 3 385.441 2.739 1 30 GFEFHM COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@@H](C(C)(C)O)[C@H]2O ZINC000095099539 291121964 /nfs/dbraw/zinc/12/19/64/291121964.db2.gz UUOVFPDXGVDPEN-ULXJXQFFSA-N -1 3 386.400 2.568 1 30 biogenic,in-vitro GFEFHM