smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000000810446 557087517 /nfs/dbraw/zinc/08/75/17/557087517.db2.gz KXAUXDMXCITVSU-UHFFFAOYSA-N -1 1 424.500 2.043 50 0 HEAAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(C(=O)OC)c1 ZINC000001214922 557245408 /nfs/dbraw/zinc/24/54/08/557245408.db2.gz BEDMQARKLDUNBP-UHFFFAOYSA-N -1 1 406.416 2.019 50 0 HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)n1 ZINC000001218713 557247476 /nfs/dbraw/zinc/24/74/76/557247476.db2.gz SQHFGAIYNPNRJI-CVEARBPZSA-N -1 1 416.459 2.191 50 0 HEAAMM NC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(=O)[n-]1)CCC3)CCCC2 ZINC000011905456 558296070 /nfs/dbraw/zinc/29/60/70/558296070.db2.gz ASUXHEDFUHVAKJ-UHFFFAOYSA-N -1 1 404.517 2.029 50 0 HEAAMM COc1ccc(NC(=O)CCn2c3ccccc3oc2=O)cc1[N-]S(C)(=O)=O ZINC000024842103 558617102 /nfs/dbraw/zinc/61/71/02/558617102.db2.gz ZCVORXJROULXCZ-UHFFFAOYSA-N -1 1 405.432 2.003 50 0 HEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c1 ZINC000033028054 558851690 /nfs/dbraw/zinc/85/16/90/558851690.db2.gz BLEULBQTGOJRMX-UHFFFAOYSA-N -1 1 415.515 2.442 50 0 HEAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc3c2OCCO3)c1 ZINC000060161848 558941476 /nfs/dbraw/zinc/94/14/76/558941476.db2.gz WCEBNWBJBUBXDH-UHFFFAOYSA-N -1 1 406.460 2.446 50 0 HEAAMM COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c([O-])nc2ccccn2c1=O ZINC000205949063 559177965 /nfs/dbraw/zinc/17/79/65/559177965.db2.gz JUHLNHSUWNUIFC-CYBMUJFWSA-N -1 1 414.414 2.121 50 0 HEAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 ZINC000011858267 559263018 /nfs/dbraw/zinc/26/30/18/559263018.db2.gz OHOWVMCLUFJRIR-UHFFFAOYSA-N -1 1 408.501 2.479 50 0 HEAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000005294158 560562258 /nfs/dbraw/zinc/56/22/58/560562258.db2.gz UUBCBUGAFOZEMH-INIZCTEOSA-N -1 1 400.504 2.345 50 0 HEAAMM Cc1nc2c3ccc(Br)cc3nn2c(C)c1CCC(=O)Nc1nnn[n-]1 ZINC000095473638 568628946 /nfs/dbraw/zinc/62/89/46/568628946.db2.gz BIXVKRVZRKYNHW-UHFFFAOYSA-N -1 1 415.255 2.346 50 0 HEAAMM Cc1nc2c3ccc(Br)cc3nn2c(C)c1CCC(=O)Nc1nn[n-]n1 ZINC000095473638 568628948 /nfs/dbraw/zinc/62/89/48/568628948.db2.gz BIXVKRVZRKYNHW-UHFFFAOYSA-N -1 1 415.255 2.346 50 0 HEAAMM O=C(C1CC1)N1CCc2ccc([N-]S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2C1 ZINC000096025706 568686432 /nfs/dbraw/zinc/68/64/32/568686432.db2.gz XHVAWYKSAFJPDP-UHFFFAOYSA-N -1 1 413.455 2.217 50 0 HEAAMM CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000012556937 568856036 /nfs/dbraw/zinc/85/60/36/568856036.db2.gz QYXAIMQNECTLLV-UHFFFAOYSA-N -1 1 416.240 2.452 50 0 HEAAMM CCOc1ccc(-n2c([O-])c([C@@H]3c4ccccc4CCN3C(C)=O)c(=O)[nH]c2=O)cc1 ZINC000003984820 568931132 /nfs/dbraw/zinc/93/11/32/568931132.db2.gz FDPXMPHMRKRXDQ-FQEVSTJZSA-N -1 1 421.453 2.124 50 0 biogenic HEAAMM O=C(Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccccc3)ccc21)N1CCCC1 ZINC000085651645 569005763 /nfs/dbraw/zinc/00/57/63/569005763.db2.gz MTSNVJHRYIBRJL-UHFFFAOYSA-N -1 1 417.512 2.486 50 0 HEAAMM COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[N-]Cc3cccnc3)o2)cc1 ZINC000035597454 569045674 /nfs/dbraw/zinc/04/56/74/569045674.db2.gz LZPCQCRKOYSMRG-UHFFFAOYSA-N -1 1 415.427 2.192 50 0 HEAAMM Cc1cc(O)c([C@@H](CC(=O)[O-])c2ccc(OCCN3CCCC3=O)cc2)c(=O)o1 ZINC000218102392 569050987 /nfs/dbraw/zinc/05/09/87/569050987.db2.gz SYJREMLDXZYLCD-INIZCTEOSA-N -1 1 401.415 2.262 50 0 biogenic HEAAMM Cc1c([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n[nH]c1-c1ccccc1 ZINC000089547775 569070128 /nfs/dbraw/zinc/07/01/28/569070128.db2.gz UGPSNGHBEPVDLD-UHFFFAOYSA-N -1 1 420.516 2.436 50 0 HEAAMM COc1ccccc1N1CCN(c2ncc(C(=O)NCc3ccccc3)c(=O)[n-]2)CC1 ZINC000036314044 569133828 /nfs/dbraw/zinc/13/38/28/569133828.db2.gz DSRZPBRFQPGWMY-UHFFFAOYSA-N -1 1 419.485 2.035 50 0 HEAAMM Cn1cc([C@H](C(=O)[O-])[N@H+]2CCCN(c3ncccn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036356983 569148618 /nfs/dbraw/zinc/14/86/18/569148618.db2.gz CJHVNBIKHLFWKR-GOSISDBHSA-N -1 1 409.446 2.005 50 0 HEAAMM COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1c(C)nc(SC)[n-]c1=O ZINC000036397462 569170542 /nfs/dbraw/zinc/17/05/42/569170542.db2.gz NWZLUMDJIGUTIR-UHFFFAOYSA-N -1 1 421.475 2.175 50 0 HEAAMM CCCNC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000007227555 569229576 /nfs/dbraw/zinc/22/95/76/569229576.db2.gz KZXIRPQQBKUVSW-OAHLLOKOSA-N -1 1 403.504 2.440 50 0 HEAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C=Cc2ccc(OC)c(OC)c2)n1 ZINC000007419661 569237337 /nfs/dbraw/zinc/23/73/37/569237337.db2.gz ARSDYGGRMKXQSS-VQHVLOKHSA-N -1 1 409.446 2.496 50 0 HEAAMM C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](c2cccc(OC)c2)c2ccccn2)co1 ZINC000170598383 569242390 /nfs/dbraw/zinc/24/23/90/569242390.db2.gz MVOGWBOGUJXYOP-SFHVURJKSA-N -1 1 401.444 2.111 50 0 HEAAMM CC(=O)Nc1cccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[n-]3)c2C)c1 ZINC000016849720 569265661 /nfs/dbraw/zinc/26/56/61/569265661.db2.gz BBOKYJSYMRMYBD-UHFFFAOYSA-N -1 1 408.462 2.411 50 0 HEAAMM CCc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c2[O-])cc1 ZINC000002144758 569289528 /nfs/dbraw/zinc/28/95/28/569289528.db2.gz WKDIUKSBTUUMNA-QGZVFWFLSA-N -1 1 424.409 2.071 50 0 biogenic HEAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)n1 ZINC000009037684 571213974 /nfs/dbraw/zinc/21/39/74/571213974.db2.gz ZVOVIBLMSHFQGQ-DOMZBBRYSA-N -1 1 414.510 2.096 50 0 HEAAMM CCN1CCOc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1=O ZINC000009828208 571286815 /nfs/dbraw/zinc/28/68/15/571286815.db2.gz RTILRKFODSZDCJ-UHFFFAOYSA-N -1 1 404.444 2.113 50 0 HEAAMM CC(C)CCNC(=O)CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[n-]n21 ZINC000021911342 519656480 /nfs/dbraw/zinc/65/64/80/519656480.db2.gz KUMLZIZHEHLWNZ-UHFFFAOYSA-N -1 1 415.475 2.068 50 0 HEAAMM O=C(CN1CCN(C(=O)c2cc(Br)ccc2[O-])CC1)N1CCCCCC1 ZINC000028325011 526765219 /nfs/dbraw/zinc/76/52/19/526765219.db2.gz RSVSBERFSRDKEG-UHFFFAOYSA-N -1 1 424.339 2.315 50 0 HEAAMM NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OCC(F)(F)F)cc2)c1 ZINC000032895569 527322797 /nfs/dbraw/zinc/32/27/97/527322797.db2.gz MVCLNDXRCCJDAG-UHFFFAOYSA-N -1 1 410.395 2.076 50 0 HEAAMM COc1ccccc1N1CCN(C(=O)Cc2c(C)c3c([O-])cc(O)cc3oc2=O)CC1 ZINC000009306517 537065182 /nfs/dbraw/zinc/06/51/82/537065182.db2.gz XEWOMXOIRZVUNS-UHFFFAOYSA-N -1 1 424.453 2.413 50 0 HEAAMM COc1ccc(Br)cc1Cc1nc(C)cc(-n2cc(F)c(=O)[n-]c2=O)n1 ZINC000001141348 557204164 /nfs/dbraw/zinc/20/41/64/557204164.db2.gz XENPWGFZSXNTKO-UHFFFAOYSA-N -1 1 421.226 2.125 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(F)c2C)cc1C(=O)N1CCOCC1 ZINC000001426261 557261716 /nfs/dbraw/zinc/26/17/16/557261716.db2.gz MGDGCLSXFGEBIM-UHFFFAOYSA-N -1 1 408.451 2.416 50 0 HEAAMM CCOC(=O)c1sc([N-]C(=O)c2nc3ncccn3n2)c(C(=O)OC(C)C)c1C ZINC000002489058 557352042 /nfs/dbraw/zinc/35/20/42/557352042.db2.gz OKWNQHOQLWGNIN-UHFFFAOYSA-N -1 1 417.447 2.488 50 0 HEAAMM CCc1c(C)nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[n-]c1=O ZINC000008828727 557811233 /nfs/dbraw/zinc/81/12/33/557811233.db2.gz MROJTYNDUIQLKH-UHFFFAOYSA-N -1 1 413.503 2.169 50 0 HEAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n1 ZINC000009026939 557819842 /nfs/dbraw/zinc/81/98/42/557819842.db2.gz MRCRJCAKNNQYOY-UHFFFAOYSA-N -1 1 424.508 2.366 50 0 HEAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1 ZINC000009167300 557825163 /nfs/dbraw/zinc/82/51/63/557825163.db2.gz MGPMVTCXBWMEBP-UHFFFAOYSA-N -1 1 406.518 2.227 50 0 HEAAMM O=C([O-])[C@@H](c1c[nH]c2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000020718407 558401981 /nfs/dbraw/zinc/40/19/81/558401981.db2.gz OWGBLTNCEMEGCT-LEWJYISDSA-N -1 1 421.453 2.278 50 0 HEAAMM O=C(NCCNC(=O)C1(c2ccccc2)CCCC1)c1nc2ccccc2c(=O)[n-]1 ZINC000022470717 558491354 /nfs/dbraw/zinc/49/13/54/558491354.db2.gz APUQWOUGLUELNB-UHFFFAOYSA-N -1 1 404.470 2.281 50 0 HEAAMM O=C(c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCN(c2ncccn2)CC1 ZINC000013069505 558510962 /nfs/dbraw/zinc/51/09/62/558510962.db2.gz NCZMEPWITQZWEA-UHFFFAOYSA-N -1 1 423.498 2.240 50 0 HEAAMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)ccc1N1CCCC1=O ZINC000015517496 558742182 /nfs/dbraw/zinc/74/21/82/558742182.db2.gz JEEAOBOIZIXGAE-UHFFFAOYSA-N -1 1 401.444 2.117 50 0 HEAAMM COCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3cccc(OC)c3)cc2)CC1 ZINC000033274637 558764320 /nfs/dbraw/zinc/76/43/20/558764320.db2.gz HUBBCTIVKNQTBJ-UHFFFAOYSA-N -1 1 404.488 2.290 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCC4(CC(=O)N4)CC3)cc2)cc1 ZINC000058215712 558912443 /nfs/dbraw/zinc/91/24/43/558912443.db2.gz IVZYVGGCFPSJIH-UHFFFAOYSA-N -1 1 413.499 2.291 50 0 HEAAMM O=C(c1c[nH]nc1-c1ccc(S(=O)(=O)[N-]Cc2ccco2)o1)N1CCCCC1 ZINC000097096720 558992160 /nfs/dbraw/zinc/99/21/60/558992160.db2.gz ORNSJBQQNQELDA-UHFFFAOYSA-N -1 1 404.448 2.367 50 0 HEAAMM CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(C)c(F)c3)ccc21 ZINC000004958956 559216725 /nfs/dbraw/zinc/21/67/25/559216725.db2.gz HKXRPMDXFSIBAT-UHFFFAOYSA-N -1 1 408.407 2.406 50 0 HEAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000005294141 560562250 /nfs/dbraw/zinc/56/22/50/560562250.db2.gz UUBCBUGAFOZEMH-MRXNPFEDSA-N -1 1 400.504 2.345 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 ZINC000005652556 560636611 /nfs/dbraw/zinc/63/66/11/560636611.db2.gz YOJJGKRWYOVFII-UHFFFAOYSA-N -1 1 410.517 2.125 50 0 HEAAMM O=C(CN1C(=O)/C(=C2\NC(=S)[N-]C2=O)c2ccccc21)Nc1cccc(Cl)c1 ZINC000100894467 560762225 /nfs/dbraw/zinc/76/22/25/560762225.db2.gz SEONZXGJGSWTJN-NXVVXOECSA-N -1 1 412.858 2.041 50 0 HEAAMM CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=O)n(-c2ccccc2Cl)c1[O-] ZINC000101000666 560766543 /nfs/dbraw/zinc/76/65/43/560766543.db2.gz BELVHYSGHZBQGY-GOSISDBHSA-N -1 1 411.845 2.379 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccccc3OC)C2)c1=O ZINC000101764896 560799534 /nfs/dbraw/zinc/79/95/34/560799534.db2.gz WASZZJUVTCZGQK-HNNXBMFYSA-N -1 1 414.462 2.139 50 0 HEAAMM CCOc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)=NN1 ZINC000101762472 560800687 /nfs/dbraw/zinc/80/06/87/560800687.db2.gz APSXUXPLHVBPMZ-MRXNPFEDSA-N -1 1 406.442 2.128 50 0 HEAAMM CCCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000007227551 568475756 /nfs/dbraw/zinc/47/57/56/568475756.db2.gz LQFIDXBNWFYQFK-OAHLLOKOSA-N -1 1 403.504 2.440 50 0 HEAAMM CCn1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S ZINC000020411853 568605576 /nfs/dbraw/zinc/60/55/76/568605576.db2.gz JTCVQEPGJJFAEY-OAHLLOKOSA-N -1 1 419.503 2.439 50 0 biogenic HEAAMM CSc1nc2c(c(=O)[n-]1)C(c1cnn(C)c1C)c1c(=O)[nH]c(SC)nc1N2 ZINC000670416046 568766361 /nfs/dbraw/zinc/76/63/61/568766361.db2.gz BVWQXFCBRGHVLG-UHFFFAOYSA-N -1 1 403.493 2.401 50 0 HEAAMM Cc1c(C)[n+]([O-])c([C@H](c2ccc([O-])c(Cl)c2)C2C(=O)OC(C)(C)OC2=O)n1C ZINC000263587708 568883304 /nfs/dbraw/zinc/88/33/04/568883304.db2.gz KIFFJGVMCYDEAB-CQSZACIVSA-N -1 1 408.838 2.219 50 0 HEAAMM COc1ccccc1C(=O)[N-]C(=O)CSc1nnc(NC[C@H]2CCCO2)s1 ZINC000008324717 568991227 /nfs/dbraw/zinc/99/12/27/568991227.db2.gz HEYIRZWHTVWAAC-LLVKDONJSA-N -1 1 408.505 2.186 50 0 HEAAMM COc1ccccc1N1CCN(c2ncc(C(=O)Nc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000036314049 569133823 /nfs/dbraw/zinc/13/38/23/569133823.db2.gz PMVXGNVPIYXRIQ-UHFFFAOYSA-N -1 1 423.448 2.497 50 0 HEAAMM Cc1ccc([O-])c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1 ZINC000006939439 569185443 /nfs/dbraw/zinc/18/54/43/569185443.db2.gz IPDFIEWHJLRCIL-UHFFFAOYSA-N -1 1 413.455 2.067 50 0 HEAAMM CCc1c(C)nc(-n2nc(C)cc2NC(=O)Cc2ccc(OC)c(OC)c2)[n-]c1=O ZINC000007422151 569237599 /nfs/dbraw/zinc/23/75/99/569237599.db2.gz HMCYUBCRAHCNBD-UHFFFAOYSA-N -1 1 411.462 2.333 50 0 HEAAMM Cc1nn(-c2nc(C)c(C)c(=O)[n-]2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 ZINC000016980764 569270247 /nfs/dbraw/zinc/27/02/47/569270247.db2.gz HSPVRGQFYBRNMA-UHFFFAOYSA-N -1 1 423.473 2.167 50 0 HEAAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@@H]32)C1=O ZINC000008695479 571102584 /nfs/dbraw/zinc/10/25/84/571102584.db2.gz TXSPIEJPECODMB-GCJKJVERSA-N -1 1 424.888 2.286 50 0 HEAAMM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cn3ccccc3=O)cc2)cc1 ZINC000040135024 571188026 /nfs/dbraw/zinc/18/80/26/571188026.db2.gz MVEBTDBCAKICLR-UHFFFAOYSA-N -1 1 418.496 2.101 50 0 HEAAMM Cc1cc(NC(=O)C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000009038794 571214556 /nfs/dbraw/zinc/21/45/56/571214556.db2.gz OOCQLAPPZZTZBW-XHDPSFHLSA-N -1 1 414.510 2.150 50 0 HEAAMM CN1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1[O-] ZINC000009358985 571251397 /nfs/dbraw/zinc/25/13/97/571251397.db2.gz RJEFVMYEMLRILS-LJQANCHMSA-N -1 1 406.417 2.429 50 0 biogenic HEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2F)c1=O ZINC000009359818 571251459 /nfs/dbraw/zinc/25/14/59/571251459.db2.gz GELXPOOMVRUBOO-LJQANCHMSA-N -1 1 422.416 2.096 50 0 biogenic HEAAMM O=C(CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)N1CCCC1 ZINC000009678419 571279083 /nfs/dbraw/zinc/27/90/83/571279083.db2.gz LMDQOELCBZBHGK-UHFFFAOYSA-N -1 1 421.906 2.493 50 0 HEAAMM Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc32)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000007421430 525112462 /nfs/dbraw/zinc/11/24/62/525112462.db2.gz KMWVKGAUOLMKBI-UHFFFAOYSA-N -1 1 404.430 2.492 50 0 HEAAMM O=CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000032073084 527141249 /nfs/dbraw/zinc/14/12/49/527141249.db2.gz PROFBCUHNWELGE-HXUWFJFHSA-N -1 1 406.442 2.320 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2C)c1 ZINC000002881287 557419505 /nfs/dbraw/zinc/41/95/05/557419505.db2.gz PZTLJTGMGJDITF-UHFFFAOYSA-N -1 1 415.515 2.442 50 0 HEAAMM COc1ccc2c(c1)OC[C@H](C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1)C2 ZINC000060243719 558790248 /nfs/dbraw/zinc/79/02/48/558790248.db2.gz MCTXTUBDANYEJM-CYBMUJFWSA-N -1 1 406.460 2.265 50 0 HEAAMM CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(Br)ccc1[O-] ZINC000016499022 558794925 /nfs/dbraw/zinc/79/49/25/558794925.db2.gz IHYRLUZRTADUOX-UHFFFAOYSA-N -1 1 413.293 2.134 50 0 HEAAMM O=C(CSc1nc2[nH]cnc2c(=O)[n-]1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000033027525 558850725 /nfs/dbraw/zinc/85/07/25/558850725.db2.gz QJVXUIQSUKUDRT-UHFFFAOYSA-N -1 1 404.883 2.153 50 0 HEAAMM COCC1(O)CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000095444145 568611348 /nfs/dbraw/zinc/61/13/48/568611348.db2.gz AUWWKKUWIICCOE-UHFFFAOYSA-N -1 1 422.478 2.240 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C ZINC000005860774 568826293 /nfs/dbraw/zinc/82/62/93/568826293.db2.gz ZDBREIWZNYLSPB-UHFFFAOYSA-N -1 1 410.517 2.125 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1S(N)(=O)=O ZINC000012548615 568851763 /nfs/dbraw/zinc/85/17/63/568851763.db2.gz MJSPNYJWIRNNRR-UHFFFAOYSA-N -1 1 405.295 2.206 50 0 HEAAMM CCOC(=O)CCN(CC1CC1)C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1 ZINC000058050471 568880297 /nfs/dbraw/zinc/88/02/97/568880297.db2.gz NYJAEZZTUSLZPR-UHFFFAOYSA-N -1 1 400.497 2.162 50 0 HEAAMM COc1cc(/C=C2\NC(=O)[N-]C2=O)c(Br)c(Br)c1OC ZINC000002770718 568914091 /nfs/dbraw/zinc/91/40/91/568914091.db2.gz VCDATRNOUVUZJD-UTCJRWHESA-N -1 1 406.030 2.409 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000007990743 568966942 /nfs/dbraw/zinc/96/69/42/568966942.db2.gz ZFDYYIYKCPOSSL-CQSZACIVSA-N -1 1 419.478 2.272 50 0 HEAAMM O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000016643780 569061529 /nfs/dbraw/zinc/06/15/29/569061529.db2.gz YZJAMTPEPPWQJT-UHFFFAOYSA-N -1 1 419.478 2.369 50 0 HEAAMM Cn1cc([C@@H](C(=O)[O-])[N@H+]2CCCN(c3ncccn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036356982 569148555 /nfs/dbraw/zinc/14/85/55/569148555.db2.gz CJHVNBIKHLFWKR-SFHVURJKSA-N -1 1 409.446 2.005 50 0 HEAAMM COc1ccc(OC)c([C@@H]2c3[nH]cnc3CCN2C(=O)N[C@H](C(=O)[O-])C(C)C)c1 ZINC000036369912 569153743 /nfs/dbraw/zinc/15/37/43/569153743.db2.gz PFJIICOIIFTXSU-FUHWJXTLSA-N -1 1 402.451 2.193 50 0 biogenic HEAAMM O=C(CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)NC1CC1 ZINC000006989883 569196001 /nfs/dbraw/zinc/19/60/01/569196001.db2.gz UGVMOEKMZHKSKI-UHFFFAOYSA-N -1 1 407.879 2.149 50 0 HEAAMM CN(C)c1ncn(-c2cccc([N-]S(=O)(=O)c3ccc4oc(=O)ccc4c3)c2)n1 ZINC000170601694 569243267 /nfs/dbraw/zinc/24/32/67/569243267.db2.gz WCXLJBASSNLUKL-UHFFFAOYSA-N -1 1 411.443 2.241 50 0 HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000014212529 569258990 /nfs/dbraw/zinc/25/89/90/569258990.db2.gz XFGBAHZYJMQENR-UHFFFAOYSA-N -1 1 424.545 2.329 50 0 HEAAMM CNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000013357310 569411527 /nfs/dbraw/zinc/41/15/27/569411527.db2.gz ADAJXUCJEVUDST-UHFFFAOYSA-N -1 1 419.478 2.225 50 0 HEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1ccc(C(=O)N2CCC2)cc1 ZINC000008749123 571111887 /nfs/dbraw/zinc/11/18/87/571111887.db2.gz HYDIBFDUOVTOAM-INIZCTEOSA-N -1 1 400.504 2.345 50 0 HEAAMM CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3ccc([O-])cc3O)nc2c1 ZINC000040159278 571205368 /nfs/dbraw/zinc/20/53/68/571205368.db2.gz KNWVFCIMZWGBPW-UHFFFAOYSA-N -1 1 408.457 2.464 50 0 HEAAMM CN(Cc1nn2c([n-]1)c1ccccc1nc2=O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000009576509 571269808 /nfs/dbraw/zinc/26/98/08/571269808.db2.gz GRNKNJRGGDXBOL-UHFFFAOYSA-N -1 1 403.851 2.045 50 0 HEAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3cccc(F)c3)cc21 ZINC000006941932 132321525 /nfs/dbraw/zinc/32/15/25/132321525.db2.gz NXJYCRUIQWDJMU-UHFFFAOYSA-N -1 1 410.448 2.238 50 0 HEAAMM CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)[N-]C3CC3)o2)cc1 ZINC000032929974 518378625 /nfs/dbraw/zinc/37/86/25/518378625.db2.gz NHXABYAXHDFQIS-LBPRGKRZSA-N -1 1 420.443 2.107 50 0 HEAAMM O=S(=O)([N-]C[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cc(F)ccc1F ZINC000023977800 527221889 /nfs/dbraw/zinc/22/18/89/527221889.db2.gz WNFFWAJSQYNZFB-KRWDZBQOSA-N -1 1 400.422 2.456 50 0 HEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)N(C(=O)C3CC3)CC4)cc2oc1=O ZINC000019819494 558289951 /nfs/dbraw/zinc/28/99/51/558289951.db2.gz FIROPBGHANXVMB-UHFFFAOYSA-N -1 1 413.455 2.231 50 0 HEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCN(CCc2ccncc2)CC1 ZINC000020624872 558394597 /nfs/dbraw/zinc/39/45/97/558394597.db2.gz LBXLFIFGAMZOID-UHFFFAOYSA-N -1 1 407.470 2.131 50 0 HEAAMM CSc1nc2ccc([N-]S(=O)(=O)c3cccc(S(N)(=O)=O)c3)cc2s1 ZINC000022410166 558487915 /nfs/dbraw/zinc/48/79/15/558487915.db2.gz RVQHTAOYLGVSAK-UHFFFAOYSA-N -1 1 415.543 2.466 50 0 HEAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(NC(=O)CN3CCOCC3)cc2)c(C)s1 ZINC000025368760 558639122 /nfs/dbraw/zinc/63/91/22/558639122.db2.gz ZEMWDWVQFKMZNE-UHFFFAOYSA-N -1 1 409.533 2.436 50 0 HEAAMM COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c([O-])nc2ccc(C)cn2c1=O ZINC000205949127 559177955 /nfs/dbraw/zinc/17/79/55/559177955.db2.gz GBWDKNVMEHFLLX-CYBMUJFWSA-N -1 1 414.414 2.126 50 0 HEAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858229 559262990 /nfs/dbraw/zinc/26/29/90/559262990.db2.gz ZTTDELJTORVQLJ-GFCCVEGCSA-N -1 1 422.484 2.003 50 0 HEAAMM NC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)CC1 ZINC000003349490 560593810 /nfs/dbraw/zinc/59/38/10/560593810.db2.gz QHZQZXJKNZHERC-UHFFFAOYSA-N -1 1 421.906 2.478 50 0 HEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1cccnc1 ZINC000101765069 560799477 /nfs/dbraw/zinc/79/94/77/560799477.db2.gz MERFCWDAIGFVFZ-INIZCTEOSA-N -1 1 411.462 2.230 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(C)s3)C2)c1=O ZINC000101764926 560799576 /nfs/dbraw/zinc/79/95/76/560799576.db2.gz ZERGBUUGCGSYBO-ZDUSSCGKSA-N -1 1 404.492 2.500 50 0 HEAAMM CCOc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762282 560800406 /nfs/dbraw/zinc/80/04/06/560800406.db2.gz UJBKOUSEBQUZEF-KRWDZBQOSA-N -1 1 406.442 2.128 50 0 HEAAMM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccccc1Cl ZINC000012235985 568455100 /nfs/dbraw/zinc/45/51/00/568455100.db2.gz XLYZOIGRXFXHAV-LBPRGKRZSA-N -1 1 403.913 2.314 50 0 HEAAMM Cc1cc2nc(CSc3nc(-c4ccccc4F)nc4cc(=O)[n-]n43)cc(=O)n2o1 ZINC000021537234 568712343 /nfs/dbraw/zinc/71/23/43/568712343.db2.gz OISXFQORDOHJAH-UHFFFAOYSA-N -1 1 424.417 2.425 50 0 HEAAMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])c1cc(=O)[nH]c2ccccc21 ZINC000021899081 568760077 /nfs/dbraw/zinc/76/00/77/568760077.db2.gz PILAQZKDIXJQPK-UHFFFAOYSA-N -1 1 413.455 2.271 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1C ZINC000012556952 568856026 /nfs/dbraw/zinc/85/60/26/568856026.db2.gz GWBRTNIDMRVKRJ-UHFFFAOYSA-N -1 1 417.531 2.166 50 0 HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)n1 ZINC000004001674 568932711 /nfs/dbraw/zinc/93/27/11/568932711.db2.gz HWZJXGFMKJQZPS-HOTGVXAUSA-N -1 1 418.475 2.415 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1S(N)(=O)=O ZINC000008111102 568974210 /nfs/dbraw/zinc/97/42/10/568974210.db2.gz YVPVFJHTORVMJB-UHFFFAOYSA-N -1 1 405.295 2.206 50 0 HEAAMM COc1cc(OC)c(NC(=O)CSc2nc(C)c(CCO)c(=O)[n-]2)cc1Cl ZINC000011905800 568987339 /nfs/dbraw/zinc/98/73/39/568987339.db2.gz XVWGFIOOPUIPEI-UHFFFAOYSA-N -1 1 413.883 2.015 50 0 HEAAMM Cc1cc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)c2)on1 ZINC000006887747 569171287 /nfs/dbraw/zinc/17/12/87/569171287.db2.gz DCHUNQWCICUXCJ-UHFFFAOYSA-N -1 1 407.473 2.407 50 0 HEAAMM CCNC(=O)[C@H](C)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000007227637 569229582 /nfs/dbraw/zinc/22/95/82/569229582.db2.gz LCMDGCHTVSATDF-AWEZNQCLSA-N -1 1 419.503 2.141 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2)cc1NC(C)=O ZINC000007325542 569233697 /nfs/dbraw/zinc/23/36/97/569233697.db2.gz VRMXOHMZILHVTA-UHFFFAOYSA-N -1 1 403.460 2.347 50 0 HEAAMM O=C([O-])[C@@H](CC(=O)Nc1c(F)cccc1F)CN1CCN(Cc2ccccn2)CC1 ZINC000071287095 569252272 /nfs/dbraw/zinc/25/22/72/569252272.db2.gz YAWVYPYOEWICKU-HNNXBMFYSA-N -1 1 418.444 2.207 50 0 HEAAMM O=C(NCc1nnc2ccccn21)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000007898593 569318942 /nfs/dbraw/zinc/31/89/42/569318942.db2.gz ICYIHQOHXQVAIP-UHFFFAOYSA-N -1 1 407.455 2.460 50 0 HEAAMM COc1ccc2occ([C@H](CC(N)=O)c3c(Cc4ccccc4)[n-][nH]c3=O)c(=O)c2c1 ZINC000253401343 569365717 /nfs/dbraw/zinc/36/57/17/569365717.db2.gz FNTYPSJRWOIIFN-HNNXBMFYSA-N -1 1 419.437 2.416 50 0 biogenic HEAAMM COc1cc(NC(=O)Cc2ccc(-n3cccn3)cc2)ccc1[N-]S(C)(=O)=O ZINC000040108740 571168038 /nfs/dbraw/zinc/16/80/38/571168038.db2.gz YVMKQTIINCMFHI-UHFFFAOYSA-N -1 1 400.460 2.434 50 0 HEAAMM COc1ccccc1-n1c([O-])c([C@H]2c3[nH]c4ccccc4c3CCN2C)c(=O)[nH]c1=O ZINC000009332633 571248746 /nfs/dbraw/zinc/24/87/46/571248746.db2.gz OUQZQSNNIGHABI-FQEVSTJZSA-N -1 1 418.453 2.299 50 0 biogenic HEAAMM O=c1ccc(-c2ccc(F)cc2)nn1CC[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000009661046 571277461 /nfs/dbraw/zinc/27/74/61/571277461.db2.gz BBMMWCNFNWRVBE-UHFFFAOYSA-N -1 1 409.389 2.306 50 0 HEAAMM Cc1ncc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)c2)o1 ZINC000009807713 571285988 /nfs/dbraw/zinc/28/59/88/571285988.db2.gz NCYSJURDZBKJQI-UHFFFAOYSA-N -1 1 407.473 2.407 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@H]3C(N)=O)c2)cc1F ZINC000032850785 525613281 /nfs/dbraw/zinc/61/32/81/525613281.db2.gz SZYNYHSGTLAEGP-KRWDZBQOSA-N -1 1 405.451 2.025 50 0 HEAAMM O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)[N-]C(=O)c1ccccc1 ZINC000032789014 527038066 /nfs/dbraw/zinc/03/80/66/527038066.db2.gz LZWINJDXKRYBPW-UHFFFAOYSA-N -1 1 419.528 2.305 50 0 HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)n1 ZINC000001218712 557247498 /nfs/dbraw/zinc/24/74/98/557247498.db2.gz SQHFGAIYNPNRJI-HOTGVXAUSA-N -1 1 416.459 2.191 50 0 HEAAMM Cc1ccc(NC(=O)Cc2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2[O-])cc1 ZINC000001797016 557288544 /nfs/dbraw/zinc/28/85/44/557288544.db2.gz KIHXTQOAHIIJJO-OAHLLOKOSA-N -1 1 418.500 2.081 50 0 HEAAMM COC(=O)[C@@]([N-]c1nc(C)cs1)(NC(=O)COc1ccccc1)C(F)(F)F ZINC000002050285 557300642 /nfs/dbraw/zinc/30/06/42/557300642.db2.gz AWAFOYFVBURKGN-HNNXBMFYSA-N -1 1 403.382 2.490 50 0 HEAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000005652332 557666620 /nfs/dbraw/zinc/66/66/20/557666620.db2.gz YHSYAQXZJFBJMN-UHFFFAOYSA-N -1 1 416.908 2.162 50 0 HEAAMM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 ZINC000002641538 557737207 /nfs/dbraw/zinc/73/72/07/557737207.db2.gz OHNOKYSXUKEFTO-UHFFFAOYSA-N -1 1 424.544 2.434 50 0 HEAAMM COCCN1C(=O)CCc2cc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 ZINC000022688438 557779516 /nfs/dbraw/zinc/77/95/16/557779516.db2.gz QUUQXKYIFSXNCV-UHFFFAOYSA-N -1 1 418.471 2.184 50 0 HEAAMM Cc1ccc2c(c1)N=C(CCC(=O)N1CCN(c3ccccc3)CC1)[N-]S2(=O)=O ZINC000021880518 558453703 /nfs/dbraw/zinc/45/37/03/558453703.db2.gz PQHQURSAIXYZIO-UHFFFAOYSA-N -1 1 412.515 2.446 50 0 HEAAMM Cc1ccc(C(=O)NCCCN2CCOCC2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000013680578 558566304 /nfs/dbraw/zinc/56/63/04/558566304.db2.gz YWTOHLGQQQPREF-UHFFFAOYSA-N -1 1 417.531 2.248 50 0 HEAAMM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000058113141 558899824 /nfs/dbraw/zinc/89/98/24/558899824.db2.gz SZTGNWWAWIBEAC-GFCCVEGCSA-N -1 1 416.503 2.265 50 0 HEAAMM CNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000005126610 559248206 /nfs/dbraw/zinc/24/82/06/559248206.db2.gz IQCAKLXNCJGGKN-UHFFFAOYSA-N -1 1 405.295 2.158 50 0 HEAAMM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)C1=O ZINC000011904992 559266386 /nfs/dbraw/zinc/26/63/86/559266386.db2.gz AWQBVPIYLAHXCV-LLVKDONJSA-N -1 1 414.892 2.453 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccccc3OCC)C2)c1=O ZINC000101456861 560795720 /nfs/dbraw/zinc/79/57/20/560795720.db2.gz RXEGBNQLSVXNLO-MRXNPFEDSA-N -1 1 414.462 2.139 50 0 HEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1cccnc1 ZINC000101765072 560799488 /nfs/dbraw/zinc/79/94/88/560799488.db2.gz MERFCWDAIGFVFZ-MRXNPFEDSA-N -1 1 411.462 2.230 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OC)C2)c1=O ZINC000101764901 560799541 /nfs/dbraw/zinc/79/95/41/560799541.db2.gz WASZZJUVTCZGQK-OAHLLOKOSA-N -1 1 414.462 2.139 50 0 HEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)cc1OC ZINC000101762078 560800435 /nfs/dbraw/zinc/80/04/35/560800435.db2.gz CLFPNYJIUJNTJW-CQSZACIVSA-N -1 1 414.462 2.203 50 0 HEAAMM CCC(Nc1ccnn1C1CCCCC1)=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000105146357 560861807 /nfs/dbraw/zinc/86/18/07/560861807.db2.gz JZWQBMKAWHCJEM-JQIJEIRASA-N -1 1 405.524 2.354 50 0 HEAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(F)cc1 ZINC000000815548 568494241 /nfs/dbraw/zinc/49/42/41/568494241.db2.gz RWICLKACKWPWBV-HNNXBMFYSA-N -1 1 414.480 2.084 50 0 HEAAMM CC(C)(CO)[N-]S(=O)(=O)c1c(Br)cc(F)cc1Br ZINC000095461773 568620835 /nfs/dbraw/zinc/62/08/35/568620835.db2.gz OZTGBYBITKNOIG-UHFFFAOYSA-N -1 1 405.083 2.400 50 0 HEAAMM COC(=O)C[C@H](c1cnn2cccnc12)c1c(Cc2ccc(OC)cc2)[n-][nH]c1=O ZINC000096117761 568697245 /nfs/dbraw/zinc/69/72/45/568697245.db2.gz KMDQRGGVHCGREC-OAHLLOKOSA-N -1 1 407.430 2.452 50 0 HEAAMM CCN(CC)S(=O)(=O)c1ccc(SCC(=O)[N-]C(=O)c2ccccc2)nc1 ZINC000012540497 568848167 /nfs/dbraw/zinc/84/81/67/568848167.db2.gz GIWQBULLRGBNME-UHFFFAOYSA-N -1 1 407.517 2.161 50 0 HEAAMM CC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000012560990 568858357 /nfs/dbraw/zinc/85/83/57/568858357.db2.gz HBLXYXRVSWSCBO-UHFFFAOYSA-N -1 1 401.488 2.228 50 0 HEAAMM O=C(COC(=O)c1c(O)cc(F)cc1F)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000058026525 568878008 /nfs/dbraw/zinc/87/80/08/568878008.db2.gz RDKVKYHBYVICTE-UHFFFAOYSA-N -1 1 401.268 2.385 50 0 HEAAMM COc1cc(N2C[C@H](C(=O)[N-]OCc3ccccc3)CC2=O)cc(OC)c1OC ZINC000030856955 568896515 /nfs/dbraw/zinc/89/65/15/568896515.db2.gz OACRASASAGKYMM-OAHLLOKOSA-N -1 1 400.431 2.313 50 0 HEAAMM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(OC(F)F)cc2)cc1 ZINC000003445310 568904498 /nfs/dbraw/zinc/90/44/98/568904498.db2.gz KXPIKGSUHMRHNH-UHFFFAOYSA-N -1 1 406.432 2.339 50 0 HEAAMM O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(c2ncnc3nc[nH]c32)CC1 ZINC000031809076 568931903 /nfs/dbraw/zinc/93/19/03/568931903.db2.gz IGNDBVGYNQOARC-MRXNPFEDSA-N -1 1 411.853 2.436 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1Br ZINC000012748723 568935108 /nfs/dbraw/zinc/93/51/08/568935108.db2.gz VGHQEKDCMIYFAR-UHFFFAOYSA-N -1 1 405.295 2.206 50 0 HEAAMM CCCN1C[C@H]([N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)o2)CC1=O ZINC000670461841 568953086 /nfs/dbraw/zinc/95/30/86/568953086.db2.gz MZLKPRYMHNHNFR-SECBINFHSA-N -1 1 407.370 2.243 50 0 HEAAMM O=C(Cc1sc(N2CCOCC2)nc1[O-])Nc1ccc(OC(F)(F)F)cc1 ZINC000008295080 568988054 /nfs/dbraw/zinc/98/80/54/568988054.db2.gz QYBCCVGGTHNJEF-LBPRGKRZSA-N -1 1 403.382 2.244 50 0 HEAAMM COC(=O)CNC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000015789760 569009651 /nfs/dbraw/zinc/00/96/51/569009651.db2.gz FVPVYIPNLABMLG-UHFFFAOYSA-N -1 1 412.467 2.472 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCOCC4)c3c2)c1 ZINC000065115481 569179370 /nfs/dbraw/zinc/17/93/70/569179370.db2.gz FLXHFBKDINXSGJ-UHFFFAOYSA-N -1 1 401.444 2.409 50 0 HEAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C ZINC000006938760 569185343 /nfs/dbraw/zinc/18/53/43/569185343.db2.gz GHFTVDBOSLGGMV-UHFFFAOYSA-N -1 1 407.879 2.308 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1C(=O)N1CCOCC1 ZINC000007360810 569235114 /nfs/dbraw/zinc/23/51/14/569235114.db2.gz PRFTXAUNVVMOHN-UHFFFAOYSA-N -1 1 418.471 2.171 50 0 HEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)Cc2ccc(OC)c(OC)c2)n1 ZINC000007420459 569237464 /nfs/dbraw/zinc/23/74/64/569237464.db2.gz IDZJDJHEDOFVFW-UHFFFAOYSA-N -1 1 411.462 2.415 50 0 HEAAMM COc1ccccc1CNC(=O)CCc1c(C)nn(-c2nc(C)c(C)c(=O)[n-]2)c1C ZINC000016981058 569270336 /nfs/dbraw/zinc/27/03/36/569270336.db2.gz JVUMOKSPQOUVQI-UHFFFAOYSA-N -1 1 409.490 2.447 50 0 HEAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c([O-])[nH]c(=O)n(C2CCCCC2)c1=O ZINC000002293282 569369276 /nfs/dbraw/zinc/36/92/76/569369276.db2.gz ANOXMQUCIJSCQD-HNNXBMFYSA-N -1 1 402.403 2.024 50 0 HEAAMM COCCNc1nc2c(c(=O)[n-]1)C[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)N2 ZINC000253537617 569382975 /nfs/dbraw/zinc/38/29/75/569382975.db2.gz WMTNEZNSSCCEBI-JTQLQIEISA-N -1 1 405.842 2.034 50 0 HEAAMM CCCCc1nc2cc([N-]S(=O)(=O)c3cccc(S(N)(=O)=O)c3)ccc2[nH]1 ZINC000079047636 569425368 /nfs/dbraw/zinc/42/53/68/569425368.db2.gz CLPWQIKQBJMCGU-UHFFFAOYSA-N -1 1 408.505 2.354 50 0 HEAAMM Cc1noc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)n1 ZINC000040135696 571188657 /nfs/dbraw/zinc/18/86/57/571188657.db2.gz VPHCXBUPAINWJR-UHFFFAOYSA-N -1 1 416.415 2.202 50 0 HEAAMM C[C@@H]1CN(c2ccc([N-]S(=O)(=O)c3ccc(C(N)=O)cc3)cc2F)C[C@H](C)O1 ZINC000040152616 571200334 /nfs/dbraw/zinc/20/03/34/571200334.db2.gz SSSZEZIRYYJFCC-BETUJISGSA-N -1 1 407.467 2.339 50 0 HEAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc21 ZINC000006887500 132319720 /nfs/dbraw/zinc/31/97/20/132319720.db2.gz BIRZSADKIXHCHN-UHFFFAOYSA-N -1 1 406.485 2.408 50 0 HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@H](c1cccs1)C(C)C ZINC000012751949 132366593 /nfs/dbraw/zinc/36/65/93/132366593.db2.gz KZFZWINSMDVQQB-SFHVURJKSA-N -1 1 404.536 2.423 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCCNc3ncccn3)c2)cc1 ZINC000032913526 525304508 /nfs/dbraw/zinc/30/45/08/525304508.db2.gz NWKWNCNXURYAHS-UHFFFAOYSA-N -1 1 411.487 2.428 50 0 HEAAMM O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc4cccnc43)cc2)C1 ZINC000032083853 526317197 /nfs/dbraw/zinc/31/71/97/526317197.db2.gz YRTIZRXKSGPQOM-AWEZNQCLSA-N -1 1 411.439 2.473 50 0 HEAAMM O=CN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000032073081 527141888 /nfs/dbraw/zinc/14/18/88/527141888.db2.gz PROFBCUHNWELGE-FQEVSTJZSA-N -1 1 406.442 2.320 50 0 HEAAMM O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cc(Br)ccc1[O-] ZINC000032828137 527337390 /nfs/dbraw/zinc/33/73/90/527337390.db2.gz YTKHEFVPKPQETR-UHFFFAOYSA-N -1 1 404.220 2.459 50 0 HEAAMM CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)[n-]n1 ZINC000008611066 535683672 /nfs/dbraw/zinc/68/36/72/535683672.db2.gz XGFVZKODEAZPEE-UHFFFAOYSA-N -1 1 412.899 2.059 50 0 HEAAMM CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n[n-]1 ZINC000008611066 535683678 /nfs/dbraw/zinc/68/36/78/535683678.db2.gz XGFVZKODEAZPEE-UHFFFAOYSA-N -1 1 412.899 2.059 50 0 HEAAMM COC(=O)[C@]([N-]c1nc(C)cs1)(NC(=O)COc1ccccc1)C(F)(F)F ZINC000002050286 557300621 /nfs/dbraw/zinc/30/06/21/557300621.db2.gz AWAFOYFVBURKGN-OAHLLOKOSA-N -1 1 403.382 2.490 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1C(=O)N1CCOCC1 ZINC000004999265 557623391 /nfs/dbraw/zinc/62/33/91/557623391.db2.gz RQKVDLBRSRRGJL-UHFFFAOYSA-N -1 1 412.414 2.247 50 0 HEAAMM O[C@@H](c1n[n-]c(=S)n1-c1ccccc1)[C@@H](O)c1n[nH]c(=S)n1-c1ccccc1 ZINC000005804604 557675388 /nfs/dbraw/zinc/67/53/88/557675388.db2.gz OATVNTYLJYTGAZ-ZIAGYGMSSA-N -1 1 412.500 2.192 50 0 HEAAMM Nc1nc(SCC(=O)Nc2ccccc2F)[n-]c(=O)c1NC(=O)c1ccco1 ZINC000002712503 557746345 /nfs/dbraw/zinc/74/63/45/557746345.db2.gz LZPVTWXZSVHTMO-UHFFFAOYSA-N -1 1 403.395 2.067 50 0 HEAAMM NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nccc(=O)[n-]2)c2ccccc2)cc1 ZINC000009699677 557848949 /nfs/dbraw/zinc/84/89/49/557848949.db2.gz LETHBODJWFOUNC-INIZCTEOSA-N -1 1 416.484 2.302 50 0 HEAAMM CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1 ZINC000010112204 557855346 /nfs/dbraw/zinc/85/53/46/557855346.db2.gz JEHOZLCWRUTGAL-UHFFFAOYSA-N -1 1 420.487 2.367 50 0 HEAAMM CN(C)c1nc([O-])c(CC(=O)Nc2ccc(I)cc2)s1 ZINC000028757161 558704265 /nfs/dbraw/zinc/70/42/65/558704265.db2.gz WVPZUVQSFQBOHG-JTQLQIEISA-N -1 1 403.245 2.179 50 0 HEAAMM COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1[N-]S(C)(=O)=O ZINC000029966962 558724759 /nfs/dbraw/zinc/72/47/59/558724759.db2.gz LISNUMLHRVAUCP-CQSZACIVSA-N -1 1 417.487 2.367 50 0 HEAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 ZINC000011858227 559262986 /nfs/dbraw/zinc/26/29/86/559262986.db2.gz SOXYMBKWJDGMDT-GFCCVEGCSA-N -1 1 422.484 2.003 50 0 HEAAMM Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1 ZINC000061721759 560537980 /nfs/dbraw/zinc/53/79/80/560537980.db2.gz OTCCTZPKIMYMOB-INIZCTEOSA-N -1 1 418.469 2.278 50 0 HEAAMM COc1ccc(N2C[C@H]([N-]S(=O)(=O)c3cc(F)ccc3F)CC2=O)cc1OC ZINC000005222328 560545262 /nfs/dbraw/zinc/54/52/62/560545262.db2.gz WWIVUFWNQCMJES-GFCCVEGCSA-N -1 1 412.414 2.066 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101456329 560795467 /nfs/dbraw/zinc/79/54/67/560795467.db2.gz TYQHMFIKIMCMHJ-QGZVFWFLSA-N -1 1 414.462 2.139 50 0 HEAAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cccs1 ZINC000101456560 560795519 /nfs/dbraw/zinc/79/55/19/560795519.db2.gz LOMTWPUOSOQPDM-HNNXBMFYSA-N -1 1 410.455 2.050 50 0 HEAAMM O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c([O-])c1C1=NN[C@@H](c2ccc(F)cc2)C1 ZINC000101763247 560801110 /nfs/dbraw/zinc/80/11/10/560801110.db2.gz VBBDGSWCLOFTNP-CQSZACIVSA-N -1 1 400.797 2.463 50 0 HEAAMM O=C(c1cc(I)ccc1[O-])N1CCN(c2nccs2)CC1 ZINC000021472477 568463271 /nfs/dbraw/zinc/46/32/71/568463271.db2.gz HGUNACWPZKQBOA-UHFFFAOYSA-N -1 1 415.256 2.416 50 0 HEAAMM Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)[N-]c1cccc(Br)c1 ZINC000020932949 568651846 /nfs/dbraw/zinc/65/18/46/568651846.db2.gz BCILOISGURDFCU-UHFFFAOYSA-N -1 1 410.249 2.088 50 0 HEAAMM COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000096114062 568693548 /nfs/dbraw/zinc/69/35/48/568693548.db2.gz BIEWXCMDTBPHPN-CYBMUJFWSA-N -1 1 402.790 2.447 50 0 biogenic HEAAMM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)N3CCC(C)CC3)n2)cc1 ZINC000021537292 568712554 /nfs/dbraw/zinc/71/25/54/568712554.db2.gz YADDJBMLSXXHTA-UHFFFAOYSA-N -1 1 413.503 2.444 50 0 HEAAMM CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(=O)[n-]1)CN(C)CC2 ZINC000096592247 568763100 /nfs/dbraw/zinc/76/31/00/568763100.db2.gz DRNHCMHPVUEWKQ-UHFFFAOYSA-N -1 1 422.532 2.035 50 0 HEAAMM Cc1cc(C)n2nc(SCC(=O)[N-]C(=O)c3ccc(OC(F)F)cc3)nc2n1 ZINC000003402175 568896820 /nfs/dbraw/zinc/89/68/20/568896820.db2.gz ZRIOYUWVAQDGLO-UHFFFAOYSA-N -1 1 407.402 2.391 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)n1 ZINC000016046489 569028280 /nfs/dbraw/zinc/02/82/80/569028280.db2.gz NXDZJAHBRKOXRU-UHFFFAOYSA-N -1 1 424.548 2.012 50 0 HEAAMM Cn1c2ccc([N-]S(=O)(=O)c3ccccc3)cc2nc1CCN1CCOCC1 ZINC000035851569 569063027 /nfs/dbraw/zinc/06/30/27/569063027.db2.gz XZLNZVGBWGIBCR-UHFFFAOYSA-N -1 1 400.504 2.249 50 0 HEAAMM COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)ccc21 ZINC000064818758 569101406 /nfs/dbraw/zinc/10/14/06/569101406.db2.gz HTCYSZKOGOMYPZ-UHFFFAOYSA-N -1 1 414.798 2.361 50 0 HEAAMM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3oc2=O)no1 ZINC000064946837 569128528 /nfs/dbraw/zinc/12/85/28/569128528.db2.gz NCCRCZITGDBDGH-UHFFFAOYSA-N -1 1 404.379 2.274 50 0 HEAAMM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccccc4)c(C)cc32)no1 ZINC000065022598 569154607 /nfs/dbraw/zinc/15/46/07/569154607.db2.gz NBRKKSSYQZSMJY-UHFFFAOYSA-N -1 1 414.443 2.413 50 0 HEAAMM COC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000007725846 569303253 /nfs/dbraw/zinc/30/32/53/569303253.db2.gz ZCXVJDDAXHWSLX-UHFFFAOYSA-N -1 1 402.472 2.269 50 0 HEAAMM CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=O)n(-c2ccc(C)c(C)c2)c1[O-] ZINC000008914187 571150239 /nfs/dbraw/zinc/15/02/39/571150239.db2.gz NDFYIIARXUWNHJ-HXUWFJFHSA-N -1 1 405.454 2.342 50 0 HEAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c([O-])[nH]c(=O)n([C@H](C)c2ccccc2)c1=O ZINC000009130100 571227550 /nfs/dbraw/zinc/22/75/50/571227550.db2.gz LGLPYAVKDHVDSW-PIGZYNQJSA-N -1 1 424.409 2.129 50 0 HEAAMM COc1cccc(-n2c([O-])c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)c1 ZINC000009348210 571250351 /nfs/dbraw/zinc/25/03/51/571250351.db2.gz NCDUTPBHGOQXTD-HXUWFJFHSA-N -1 1 418.453 2.299 50 0 biogenic HEAAMM O=S(=O)([N-]c1cccc(N2CCCCS2(=O)=O)c1)c1ccc2c(c1)OCCO2 ZINC000011906560 132351947 /nfs/dbraw/zinc/35/19/47/132351947.db2.gz RLKAHNJAFGYUCP-UHFFFAOYSA-N -1 1 424.500 2.189 50 0 HEAAMM CC(C)(C)NS(=O)(=O)c1ccc(=N[N-]S(=O)(=O)c2ccc(Cl)s2)[nH]c1 ZINC000032092764 518771467 /nfs/dbraw/zinc/77/14/67/518771467.db2.gz FFTVSXFNOBSWNU-UHFFFAOYSA-N -1 1 424.957 2.179 50 0 HEAAMM COCc1nnc([N-]C(=O)c2sc(N(C[C@H]3CCCO3)C(C)=O)nc2C)s1 ZINC000044901006 523252660 /nfs/dbraw/zinc/25/26/60/523252660.db2.gz NCECBHNVECLXCO-LLVKDONJSA-N -1 1 411.509 2.234 50 0 HEAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000000810763 557087565 /nfs/dbraw/zinc/08/75/65/557087565.db2.gz KHFXMVONYKBULF-UHFFFAOYSA-N -1 1 423.516 2.230 50 0 HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)n1 ZINC000001218711 557247462 /nfs/dbraw/zinc/24/74/62/557247462.db2.gz SQHFGAIYNPNRJI-HZPDHXFCSA-N -1 1 416.459 2.191 50 0 HEAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2C)cc1 ZINC000004332837 557542830 /nfs/dbraw/zinc/54/28/30/557542830.db2.gz YMMSIPMOCYXKSJ-UHFFFAOYSA-N -1 1 411.505 2.005 50 0 HEAAMM CC(C)Oc1ccc(C(=O)NCCCNC(=O)c2nc3ccccc3c(=O)[n-]2)cc1 ZINC000022470920 558491406 /nfs/dbraw/zinc/49/14/06/558491406.db2.gz BSAAIWSDUILPSO-UHFFFAOYSA-N -1 1 408.458 2.260 50 0 biogenic HEAAMM Cn1cnnc1Sc1ccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 ZINC000022903638 558519446 /nfs/dbraw/zinc/51/94/46/558519446.db2.gz MKMQTVFBXCTAII-UHFFFAOYSA-N -1 1 417.472 2.212 50 0 HEAAMM Cc1noc(-c2ccc([N-]S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c(C)c2)n1 ZINC000058148326 558902332 /nfs/dbraw/zinc/90/23/32/558902332.db2.gz RVOHDNSGSMQIPE-UHFFFAOYSA-N -1 1 400.416 2.485 50 0 HEAAMM O=C1CCc2cc(S(=O)(=O)[N-]c3cc(F)cc(N4CCOCC4)c3)ccc2N1 ZINC000058155245 558902904 /nfs/dbraw/zinc/90/29/04/558902904.db2.gz CMBLOGRUURIJJZ-UHFFFAOYSA-N -1 1 405.451 2.348 50 0 HEAAMM CCCNc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(OCC)cc1 ZINC000022990068 558951177 /nfs/dbraw/zinc/95/11/77/558951177.db2.gz HCQUXFJECXVHMF-UHFFFAOYSA-N -1 1 413.521 2.355 50 0 HEAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 ZINC000011858269 559262966 /nfs/dbraw/zinc/26/29/66/559262966.db2.gz JJZLURTXGOTUCO-UHFFFAOYSA-N -1 1 408.501 2.479 50 0 HEAAMM CCc1ccccc1[N-]S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C ZINC000011858273 559262974 /nfs/dbraw/zinc/26/29/74/559262974.db2.gz OWCDYNZHMXCTSU-UHFFFAOYSA-N -1 1 408.501 2.425 50 0 HEAAMM CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[nH]c(=O)n(-c2ccccc2Cl)c1[O-] ZINC000101000669 560766532 /nfs/dbraw/zinc/76/65/32/560766532.db2.gz BELVHYSGHZBQGY-SFHVURJKSA-N -1 1 411.845 2.379 50 0 HEAAMM CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)[n-]c1=O ZINC000018153699 560780180 /nfs/dbraw/zinc/78/01/80/560780180.db2.gz FNPMFZOEPPRBIV-UHFFFAOYSA-N -1 1 402.520 2.090 50 0 HEAAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1cccs1 ZINC000101456563 560795484 /nfs/dbraw/zinc/79/54/84/560795484.db2.gz LOMTWPUOSOQPDM-OAHLLOKOSA-N -1 1 410.455 2.050 50 0 HEAAMM Cc1cc([N-]S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)ccc1Br ZINC000101541909 560797149 /nfs/dbraw/zinc/79/71/49/560797149.db2.gz VGLPQUATWHKZFD-UHFFFAOYSA-N -1 1 424.276 2.397 50 0 HEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccccc1 ZINC000101765078 560799521 /nfs/dbraw/zinc/79/95/21/560799521.db2.gz VWAONCYTGBOEBL-SFHVURJKSA-N -1 1 418.453 2.378 50 0 HEAAMM O=C(CSc1nc([O-])cc(=O)n1C1CCCC1)NCc1ccc2c(c1)OCO2 ZINC000102796624 560827980 /nfs/dbraw/zinc/82/79/80/560827980.db2.gz WJIKDNRDMHZDCT-UHFFFAOYSA-N -1 1 403.460 2.201 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1 ZINC000085808951 568442486 /nfs/dbraw/zinc/44/24/86/568442486.db2.gz LOBTWCAGMMOADN-UHFFFAOYSA-N -1 1 401.448 2.410 50 0 HEAAMM COc1cccc(CSc2nc(CC(=O)Nc3ccc(C(N)=O)cc3)cc(=O)[n-]2)c1 ZINC000023138208 568509189 /nfs/dbraw/zinc/50/91/89/568509189.db2.gz BWCIOMBGLITWMK-UHFFFAOYSA-N -1 1 424.482 2.351 50 0 HEAAMM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCCOCC(C)C)c(OC)c1 ZINC000095445224 568611574 /nfs/dbraw/zinc/61/15/74/568611574.db2.gz LIYYNRHLMKDBQC-UHFFFAOYSA-N -1 1 422.569 2.188 50 0 HEAAMM COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)c1 ZINC000096311182 568724624 /nfs/dbraw/zinc/72/46/24/568724624.db2.gz DWYYGXLCWOZWQD-FPLPWBNLSA-N -1 1 421.427 2.389 50 0 HEAAMM O=C(NCCCN1CCCC1=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000015421315 568885711 /nfs/dbraw/zinc/88/57/11/568885711.db2.gz KQFYVLAWIIJZHS-UHFFFAOYSA-N -1 1 419.478 2.369 50 0 HEAAMM CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)[n-]2)CCCC3)nc1C ZINC000008016861 568968813 /nfs/dbraw/zinc/96/88/13/568968813.db2.gz BBWFQNPXBSUOPG-UHFFFAOYSA-N -1 1 408.505 2.321 50 0 HEAAMM CCN(CC[NH+](C)C)c1ncc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000035397478 569034819 /nfs/dbraw/zinc/03/48/19/569034819.db2.gz UVWYNRGXZLFTSS-UHFFFAOYSA-N -1 1 406.508 2.277 50 0 HEAAMM CCOC(=O)CCCc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000252637853 569061129 /nfs/dbraw/zinc/06/11/29/569061129.db2.gz XXMOIKDORPMYBC-HNNXBMFYSA-N -1 1 405.476 2.359 50 0 HEAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2onc(C(=O)N3CCOCC3)c2c1 ZINC000065115431 569179392 /nfs/dbraw/zinc/17/93/92/569179392.db2.gz RGWBXQOESLFMAW-UHFFFAOYSA-N -1 1 401.444 2.409 50 0 HEAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(Cl)c1 ZINC000007054007 569214360 /nfs/dbraw/zinc/21/43/60/569214360.db2.gz FKXMCAQATRQPBS-UHFFFAOYSA-N -1 1 416.908 2.162 50 0 HEAAMM Cc1ccc2nnc(CNC(=O)c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)n2n1 ZINC000170607785 569244709 /nfs/dbraw/zinc/24/47/09/569244709.db2.gz FFXMACFKTURNAS-UHFFFAOYSA-N -1 1 422.470 2.164 50 0 HEAAMM COc1ccccc1CCNC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[n-]2)c1C ZINC000016980385 569270333 /nfs/dbraw/zinc/27/03/33/569270333.db2.gz WTOSNSFKQWIYEA-UHFFFAOYSA-N -1 1 409.490 2.181 50 0 HEAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)n1 ZINC000009037669 571214086 /nfs/dbraw/zinc/21/40/86/571214086.db2.gz ZVOVIBLMSHFQGQ-SWLSCSKDSA-N -1 1 414.510 2.096 50 0 HEAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c([O-])[nH]c(=O)n([C@@H](C)c2ccccc2)c1=O ZINC000009130099 571227571 /nfs/dbraw/zinc/22/75/71/571227571.db2.gz LGLPYAVKDHVDSW-APPDUMDISA-N -1 1 424.409 2.129 50 0 HEAAMM O=S(=O)([N-]c1cccc(N2CCCCS2(=O)=O)c1)c1ccc2c(c1)OCO2 ZINC000011906551 132351855 /nfs/dbraw/zinc/35/18/55/132351855.db2.gz HKVRBRIMPBGQML-UHFFFAOYSA-N -1 1 410.473 2.146 50 0 HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)n1 ZINC000001218710 557247515 /nfs/dbraw/zinc/24/75/15/557247515.db2.gz SQHFGAIYNPNRJI-JKSUJKDBSA-N -1 1 416.459 2.191 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1 ZINC000006313735 557699108 /nfs/dbraw/zinc/69/91/08/557699108.db2.gz HXULAMUJYCGZPD-UHFFFAOYSA-N -1 1 406.533 2.492 50 0 HEAAMM CCCOC(=O)c1c(C)c(C(=O)OCC)sc1[N-]C(=O)c1nc2ncccn2n1 ZINC000002808420 557767314 /nfs/dbraw/zinc/76/73/14/557767314.db2.gz SSODWWCWPZPMSH-UHFFFAOYSA-N -1 1 417.447 2.490 50 0 HEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)CCN4C(=O)C3CC3)cc2oc1=O ZINC000019819478 558289958 /nfs/dbraw/zinc/28/99/58/558289958.db2.gz HALVSVFXGMJVEK-UHFFFAOYSA-N -1 1 413.455 2.231 50 0 HEAAMM Cn1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2nc1CN1CCOCC1 ZINC000019873730 558299812 /nfs/dbraw/zinc/29/98/12/558299812.db2.gz BRWTYPQBOYQKII-UHFFFAOYSA-N -1 1 404.467 2.345 50 0 HEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCN(CCc2ccccn2)CC1 ZINC000020621812 558394063 /nfs/dbraw/zinc/39/40/63/558394063.db2.gz JNFYSZLHCZDDEK-UHFFFAOYSA-N -1 1 407.470 2.131 50 0 HEAAMM COc1ccc([C@@H](CNC(=O)c2cc(F)ccc2[O-])N2CCOCC2)cc1OC ZINC000072311843 558796358 /nfs/dbraw/zinc/79/63/58/558796358.db2.gz FBJADZBGVODKKC-QGZVFWFLSA-N -1 1 404.438 2.352 50 0 HEAAMM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3N3CCOCC3)ccc21 ZINC000023015861 558863107 /nfs/dbraw/zinc/86/31/07/558863107.db2.gz NDNBKDHUONGKMG-UHFFFAOYSA-N -1 1 423.878 2.422 50 0 HEAAMM O=C(CSc1nc(CC(=O)NCc2cccs2)cc(=O)[n-]1)NCc1ccco1 ZINC000023145301 559021188 /nfs/dbraw/zinc/02/11/88/559021188.db2.gz SXXXQUQOZCLHKG-UHFFFAOYSA-N -1 1 418.500 2.104 50 0 HEAAMM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1 ZINC000011904491 559266108 /nfs/dbraw/zinc/26/61/08/559266108.db2.gz SFHWODQWKJSQDI-UHFFFAOYSA-N -1 1 400.865 2.207 50 0 HEAAMM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3[O-])=NN2)cc1 ZINC000101762955 560800841 /nfs/dbraw/zinc/80/08/41/560800841.db2.gz VZRWHYCLDUUEMP-QGZVFWFLSA-N -1 1 406.442 2.296 50 0 HEAAMM CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3C)c2[O-])=NN1 ZINC000101762937 560800908 /nfs/dbraw/zinc/80/09/08/560800908.db2.gz PWTHJFLENMOTIR-OAHLLOKOSA-N -1 1 406.442 2.377 50 0 HEAAMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCC1=O ZINC000005329364 560852949 /nfs/dbraw/zinc/85/29/49/560852949.db2.gz YXHUBVLEPQVCBW-UHFFFAOYSA-N -1 1 404.444 2.394 50 0 HEAAMM CCn1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S ZINC000020411855 568605424 /nfs/dbraw/zinc/60/54/24/568605424.db2.gz JTCVQEPGJJFAEY-HNNXBMFYSA-N -1 1 419.503 2.439 50 0 biogenic HEAAMM COC(=O)CN1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(C)(C)C1=O ZINC000096182194 568702690 /nfs/dbraw/zinc/70/26/90/568702690.db2.gz GVORTUMNXYAQFJ-UHFFFAOYSA-N -1 1 406.435 2.424 50 0 HEAAMM COc1ccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1[N-]S(C)(=O)=O ZINC000012536231 568845509 /nfs/dbraw/zinc/84/55/09/568845509.db2.gz DDOYHYBCBRZKDY-UHFFFAOYSA-N -1 1 419.438 2.347 50 0 HEAAMM COc1cc(N2C[C@@H](C(=O)[N-]OCc3ccccc3)CC2=O)cc(OC)c1OC ZINC000030856947 568896559 /nfs/dbraw/zinc/89/65/59/568896559.db2.gz OACRASASAGKYMM-HNNXBMFYSA-N -1 1 400.431 2.313 50 0 HEAAMM CC(C)(C)c1ccc(C(=O)[N-]C(=O)COC(=O)CNC(=O)c2cccc(F)c2)cc1 ZINC000003448768 568905039 /nfs/dbraw/zinc/90/50/39/568905039.db2.gz XMEZPOGCGNYXQR-UHFFFAOYSA-N -1 1 414.433 2.353 50 0 HEAAMM CN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])[nH]c(=O)n(Cc2ccccc2)c1=O ZINC000003985161 568931322 /nfs/dbraw/zinc/93/13/22/568931322.db2.gz NGKSGHOITBEMOT-HXUWFJFHSA-N -1 1 402.454 2.349 50 0 biogenic HEAAMM Cc1cc(-c2ccc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)c(C)c2)on1 ZINC000035511115 569043049 /nfs/dbraw/zinc/04/30/49/569043049.db2.gz HRKUXHTZFMUKLI-UHFFFAOYSA-N -1 1 407.473 2.407 50 0 HEAAMM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4cccc(F)c4)cc32)no1 ZINC000064450576 569062504 /nfs/dbraw/zinc/06/25/04/569062504.db2.gz WXRRUZZHZOXUCD-UHFFFAOYSA-N -1 1 418.406 2.244 50 0 HEAAMM CCNC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)ccc21 ZINC000064861463 569109410 /nfs/dbraw/zinc/10/94/10/569109410.db2.gz YPBJDUJBUDQAAT-UHFFFAOYSA-N -1 1 403.460 2.351 50 0 HEAAMM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3oc2=O)no1 ZINC000064946867 569128585 /nfs/dbraw/zinc/12/85/85/569128585.db2.gz NIKFUUKFKYKXBK-UHFFFAOYSA-N -1 1 400.416 2.443 50 0 HEAAMM COC(=O)[C@@H](CS(=O)(=O)[N-]c1ccc(C(=O)NC2CC2)cc1)c1ccccc1 ZINC000170610548 569245297 /nfs/dbraw/zinc/24/52/97/569245297.db2.gz FKRFJYFSPBLWCK-SFHVURJKSA-N -1 1 402.472 2.277 50 0 HEAAMM COCCNc1nc2c(c(=O)[n-]1)C[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)N2 ZINC000253537618 569382997 /nfs/dbraw/zinc/38/29/97/569382997.db2.gz WMTNEZNSSCCEBI-SNVBAGLBSA-N -1 1 405.842 2.034 50 0 HEAAMM CN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@@H]32)C1=O ZINC000008695478 571102650 /nfs/dbraw/zinc/10/26/50/571102650.db2.gz TXSPIEJPECODMB-XMSQKQJNSA-N -1 1 424.888 2.286 50 0 HEAAMM C[C@H]1CN(c2ccc([N-]S(=O)(=O)c3ccc(C(N)=O)cc3)cc2F)C[C@H](C)O1 ZINC000040152617 571200361 /nfs/dbraw/zinc/20/03/61/571200361.db2.gz SSSZEZIRYYJFCC-STQMWFEESA-N -1 1 407.467 2.339 50 0 HEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@H]3COCCO3)cc2)c1 ZINC000040156060 571203233 /nfs/dbraw/zinc/20/32/33/571203233.db2.gz KACKWQDTCXAJPT-SFHVURJKSA-N -1 1 404.488 2.249 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(c3ccccc3OC)CC2)n1 ZINC000008204769 132328796 /nfs/dbraw/zinc/32/87/96/132328796.db2.gz IZNHCLJAGCEUAU-UHFFFAOYSA-N -1 1 402.520 2.172 50 0 HEAAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O ZINC000008974260 132334374 /nfs/dbraw/zinc/33/43/74/132334374.db2.gz ATNAGVJKVSAUAR-HYBUGGRVSA-N -1 1 418.497 2.411 50 0 HEAAMM CC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)CC1 ZINC000015421182 558739532 /nfs/dbraw/zinc/73/95/32/558739532.db2.gz DEGDOYYBSSTRIA-UHFFFAOYSA-N -1 1 415.515 2.409 50 0 HEAAMM COc1ccc2c(c1)OC[C@@H](C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1)C2 ZINC000060243721 558790707 /nfs/dbraw/zinc/79/07/07/558790707.db2.gz MCTXTUBDANYEJM-ZDUSSCGKSA-N -1 1 406.460 2.265 50 0 HEAAMM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)C1=O ZINC000011904993 559266391 /nfs/dbraw/zinc/26/63/91/559266391.db2.gz AWQBVPIYLAHXCV-NSHDSACASA-N -1 1 414.892 2.453 50 0 HEAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000100792121 559267266 /nfs/dbraw/zinc/26/72/66/559267266.db2.gz NOCKKTWDROTOSL-HOTGVXAUSA-N -1 1 410.382 2.123 50 0 biogenic HEAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000100792122 559267301 /nfs/dbraw/zinc/26/73/01/559267301.db2.gz NOCKKTWDROTOSL-HZPDHXFCSA-N -1 1 410.382 2.123 50 0 biogenic HEAAMM COc1ccc(C(=O)c2[nH][n-]c3c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)c2-3)cc1 ZINC000018190553 560781799 /nfs/dbraw/zinc/78/17/99/560781799.db2.gz DFIIYXLKAIGCMS-ZBFHGGJFSA-N -1 1 417.343 2.414 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(Br)cc3)C2)c1=O ZINC000101761940 560800519 /nfs/dbraw/zinc/80/05/19/560800519.db2.gz UMYGACTYEVHKFO-LBPRGKRZSA-N -1 1 407.268 2.244 50 0 HEAAMM CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])=NN1 ZINC000101762852 560800897 /nfs/dbraw/zinc/80/08/97/560800897.db2.gz IGLMVHDQEAYAMY-CQSZACIVSA-N -1 1 422.441 2.077 50 0 HEAAMM Cc1cc(C)cc(-n2c([O-])c(C3=NN[C@@H](c4ccc5c(c4)OCO5)C3)c(=O)[nH]c2=O)c1 ZINC000101763023 560800924 /nfs/dbraw/zinc/80/09/24/560800924.db2.gz XGAILSNNALYUJT-OAHLLOKOSA-N -1 1 420.425 2.016 50 0 HEAAMM CCn1cnnc1-c1cccc(NS(=O)(=O)c2cc(C)cc(C(=O)[O-])c2O)c1 ZINC000048310376 568436669 /nfs/dbraw/zinc/43/66/69/568436669.db2.gz YHTIXXWUAUPNGQ-UHFFFAOYSA-N -1 1 402.432 2.478 50 0 HEAAMM COCCN(C(C)=O)c1nc(C)c(C(=O)[N-]c2nnc([C@@H]3CCCO3)s2)s1 ZINC000049548141 568451603 /nfs/dbraw/zinc/45/16/03/568451603.db2.gz ALSAYFVKBDHRAE-NSHDSACASA-N -1 1 411.509 2.406 50 0 HEAAMM Cc1nc(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)[n-]c(=O)c1C ZINC000095464328 568622357 /nfs/dbraw/zinc/62/23/57/568622357.db2.gz NKFDOSMMZZXACI-SECBINFHSA-N -1 1 414.409 2.040 50 0 HEAAMM CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C1=O ZINC000229906322 568715853 /nfs/dbraw/zinc/71/58/53/568715853.db2.gz ATNAGVJKVSAUAR-RDPSFJRHSA-N -1 1 418.497 2.411 50 0 HEAAMM Cn1cnnc1Sc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 ZINC000012520857 568841534 /nfs/dbraw/zinc/84/15/34/568841534.db2.gz KFWQDYQRFAXXGO-UHFFFAOYSA-N -1 1 401.473 2.262 50 0 HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)n1 ZINC000004001675 568932650 /nfs/dbraw/zinc/93/26/50/568932650.db2.gz HWZJXGFMKJQZPS-HZPDHXFCSA-N -1 1 418.475 2.415 50 0 HEAAMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc(OC)c1OC ZINC000015674870 568963480 /nfs/dbraw/zinc/96/34/80/568963480.db2.gz RPJNPIDTHBKRTK-UHFFFAOYSA-N -1 1 422.459 2.259 50 0 HEAAMM Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)c(C(=O)[O-])c1 ZINC000064580553 569068500 /nfs/dbraw/zinc/06/85/00/569068500.db2.gz RHCMOUVMSMHBPA-UHFFFAOYSA-N -1 1 407.467 2.385 50 0 HEAAMM CCCOC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2oc1=O ZINC000064818831 569101626 /nfs/dbraw/zinc/10/16/26/569101626.db2.gz JXFRNSCJZALBOI-UHFFFAOYSA-N -1 1 420.443 2.357 50 0 HEAAMM CCc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3oc2=O)no1 ZINC000064947148 569129145 /nfs/dbraw/zinc/12/91/45/569129145.db2.gz JFCCKAOZCPLNEN-UHFFFAOYSA-N -1 1 400.416 2.389 50 0 HEAAMM Cc1cc(C)n2nc(C[N-]S(=O)(=O)c3ccc(Br)s3)nc2n1 ZINC000006808185 569132454 /nfs/dbraw/zinc/13/24/54/569132454.db2.gz CIBUOHACITVJNL-UHFFFAOYSA-N -1 1 402.299 2.044 50 0 HEAAMM Cn1cc([C@H](C(=O)[O-])[N@H+]2CCCN(c3ncccn3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036358995 569150408 /nfs/dbraw/zinc/15/04/08/569150408.db2.gz BLYXRFRAYXNUNL-GOSISDBHSA-N -1 1 409.446 2.005 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCOCC4)c3c2)cc1 ZINC000065115477 569179411 /nfs/dbraw/zinc/17/94/11/569179411.db2.gz SHAMINNDWDAWIR-UHFFFAOYSA-N -1 1 401.444 2.409 50 0 HEAAMM CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000006920273 569181720 /nfs/dbraw/zinc/18/17/20/569181720.db2.gz KOWXXXVDFKXDIK-UHFFFAOYSA-N -1 1 405.520 2.479 50 0 HEAAMM NC(=O)c1ccc(/N=c2\oc3cc([O-])ccc3cc2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000067298547 571072630 /nfs/dbraw/zinc/07/26/30/571072630.db2.gz RSKOVGZJRJJVNY-QEQSUZCXSA-N -1 1 407.426 2.379 50 0 HEAAMM Cc1ccc(O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1 ZINC000008705854 571103546 /nfs/dbraw/zinc/10/35/46/571103546.db2.gz WLGJVOFQASVDDJ-HNNXBMFYSA-N -1 1 420.487 2.128 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)NCC(=O)N3CCCC3)c2)c1 ZINC000009678382 571279132 /nfs/dbraw/zinc/27/91/32/571279132.db2.gz DPEAEAFSVUCDOB-UHFFFAOYSA-N -1 1 401.488 2.148 50 0 HEAAMM O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccccc2N2CCOCC2)cc1 ZINC000007708328 132325280 /nfs/dbraw/zinc/32/52/80/132325280.db2.gz HPTIBUSAZHNAIJ-UHFFFAOYSA-N -1 1 401.488 2.451 50 0 HEAAMM O=CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032096412 527141985 /nfs/dbraw/zinc/14/19/85/527141985.db2.gz FBGMTHHPCGFSDN-HXUWFJFHSA-N -1 1 406.442 2.320 50 0 HEAAMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(I)cc3)cc2[nH]1 ZINC000002856197 557407367 /nfs/dbraw/zinc/40/73/67/557407367.db2.gz WISABQMMYURREW-UHFFFAOYSA-N -1 1 415.212 2.262 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1Cl ZINC000019819441 558289728 /nfs/dbraw/zinc/28/97/28/558289728.db2.gz BIWRTJUVUWUMSZ-UHFFFAOYSA-N -1 1 416.908 2.472 50 0 HEAAMM COc1ccc(C=CC(=O)N(C)CCCNC(=O)c2nc3ccccc3c(=O)[n-]2)cc1 ZINC000022471464 558491568 /nfs/dbraw/zinc/49/15/68/558491568.db2.gz IWMULAANMRRVPV-JLHYYAGUSA-N -1 1 420.469 2.223 50 0 HEAAMM CCC(CC)c1nnc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)s1 ZINC000025578724 558644557 /nfs/dbraw/zinc/64/45/57/558644557.db2.gz HVGHRZKPQIGPGF-UHFFFAOYSA-N -1 1 420.539 2.241 50 0 HEAAMM COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1[N-]S(C)(=O)=O ZINC000029966955 558724787 /nfs/dbraw/zinc/72/47/87/558724787.db2.gz LISNUMLHRVAUCP-AWEZNQCLSA-N -1 1 417.487 2.367 50 0 HEAAMM CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2c1=O ZINC000004660950 558873605 /nfs/dbraw/zinc/87/36/05/558873605.db2.gz ICVRXPJWTAHDIJ-AWEZNQCLSA-N -1 1 405.520 2.479 50 0 HEAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CCC(=O)NC[C@@H]1COc2ccccc2O1 ZINC000058015620 558895393 /nfs/dbraw/zinc/89/53/93/558895393.db2.gz YNEGEIAEJNLUBU-OAHLLOKOSA-N -1 1 406.442 2.029 50 0 HEAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)o1 ZINC000058087603 558898480 /nfs/dbraw/zinc/89/84/80/558898480.db2.gz GZYUQNDLQFOBAV-HNNXBMFYSA-N -1 1 404.448 2.365 50 0 HEAAMM NC(=O)c1ccccc1NC(=O)Cc1cc(=O)[n-]c(SCc2ccccc2F)n1 ZINC000023138455 559019713 /nfs/dbraw/zinc/01/97/13/559019713.db2.gz VJJUVFFRNVRLIW-UHFFFAOYSA-N -1 1 412.446 2.481 50 0 HEAAMM COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c([O-])nc2ccccn2c1=O ZINC000205946188 559177723 /nfs/dbraw/zinc/17/77/23/559177723.db2.gz ATBAGUATCPSCAJ-CYBMUJFWSA-N -1 1 414.414 2.121 50 0 HEAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CC3)cc1 ZINC000005153588 559254363 /nfs/dbraw/zinc/25/43/63/559254363.db2.gz RVSBWYIWUIUUMW-UHFFFAOYSA-N -1 1 400.456 2.499 50 0 HEAAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@H]32)C1=O ZINC000103406133 560841710 /nfs/dbraw/zinc/84/17/10/560841710.db2.gz TXSPIEJPECODMB-AVRDEDQJSA-N -1 1 424.888 2.286 50 0 HEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c1 ZINC000012605557 568870960 /nfs/dbraw/zinc/87/09/60/568870960.db2.gz QUMRSVSBPBQRRY-UHFFFAOYSA-N -1 1 411.549 2.421 50 0 HEAAMM 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ZINC000003408190 568897403 /nfs/dbraw/zinc/89/74/03/568897403.db2.gz HISWWAZXWHYNEA-ZZXKWVIFSA-N -1 1 407.400 2.331 50 0 HEAAMM O=C(NC[C@H]1CCCO1)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000008183669 568980165 /nfs/dbraw/zinc/98/01/65/568980165.db2.gz VRXWQWGMDYVOND-OAHLLOKOSA-N -1 1 404.444 2.125 50 0 HEAAMM COc1ccc(-c2csc3c2[n-]c(N2CCC[C@@H](C(N)=O)C2)nc3=O)cc1OC ZINC000064611723 569074486 /nfs/dbraw/zinc/07/44/86/569074486.db2.gz FWXRIMGTMIRWCE-GFCCVEGCSA-N -1 1 414.487 2.371 50 0 HEAAMM O=C(NCc1ccccc1)c1cnc(N2CCN(Cc3ccc(F)cc3)CC2)[n-]c1=O ZINC000036314125 569133937 /nfs/dbraw/zinc/13/39/37/569133937.db2.gz IQJYHHWOGZSQAS-UHFFFAOYSA-N -1 1 421.476 2.161 50 0 HEAAMM COc1cc([N-]S(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)cc(OC)c1 ZINC000006887476 569170761 /nfs/dbraw/zinc/17/07/61/569170761.db2.gz YYTDHYNPWFPZRG-UHFFFAOYSA-N -1 1 415.427 2.498 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)cc1OC ZINC000006887475 569170843 /nfs/dbraw/zinc/17/08/43/569170843.db2.gz KIYPPLZAZFMXNF-UHFFFAOYSA-N -1 1 415.427 2.498 50 0 HEAAMM NC(=O)Cc1csc(NC(=O)Cn2c(=S)[n-]nc2-c2ccc(Cl)cc2)n1 ZINC000014332291 569259581 /nfs/dbraw/zinc/25/95/81/569259581.db2.gz CMCVQMYVAWJPHS-UHFFFAOYSA-N -1 1 408.896 2.384 50 0 HEAAMM CCOC(=O)[C@@]([N-]c1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002187752 569293671 /nfs/dbraw/zinc/29/36/71/569293671.db2.gz QXMDJUHRIDOFTD-CQSZACIVSA-N -1 1 407.370 2.195 50 0 biogenic HEAAMM CCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000007644409 569298357 /nfs/dbraw/zinc/29/83/57/569298357.db2.gz RZAGTQZAKBYPEN-LBPRGKRZSA-N -1 1 409.895 2.395 50 0 HEAAMM COc1ccc(Cc2[n-][nH]c(=O)c2[C@H](CC(N)=O)c2ccc(OC)cc2OC)cc1 ZINC000253412857 569389054 /nfs/dbraw/zinc/38/90/54/569389054.db2.gz SGSWJUMNRBBJTI-QGZVFWFLSA-N -1 1 411.458 2.327 50 0 HEAAMM COc1ccccc1CNC(=O)C(=O)Nc1cc(C)nn1-c1nc(C(C)C)cc(=O)[n-]1 ZINC000009038478 571214548 /nfs/dbraw/zinc/21/45/48/571214548.db2.gz VZDVHUGMFUGSQC-UHFFFAOYSA-N -1 1 424.461 2.063 50 0 HEAAMM O=C1Cc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3N3CCOCC3)ccc2N1 ZINC000007907255 132326184 /nfs/dbraw/zinc/32/61/84/132326184.db2.gz VPDKWOJEPKMVHX-UHFFFAOYSA-N -1 1 407.879 2.472 50 0 HEAAMM CC1(C)Oc2ccc([N-]S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)cc2O1 ZINC000032932334 520617522 /nfs/dbraw/zinc/61/75/22/520617522.db2.gz GDPSAKILLFMYSH-UHFFFAOYSA-N -1 1 424.500 2.435 50 0 HEAAMM COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000205946094 523340007 /nfs/dbraw/zinc/34/00/07/523340007.db2.gz HODLOQKHHTWZEU-GFCCVEGCSA-N -1 1 404.806 2.463 50 0 HEAAMM CCn1nc(C(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)c2ccccc2c1=O ZINC000040052616 523615574 /nfs/dbraw/zinc/61/55/74/523615574.db2.gz LJUSNUUGSASWBY-UHFFFAOYSA-N -1 1 416.459 2.049 50 0 HEAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)o1 ZINC000058087607 558898470 /nfs/dbraw/zinc/89/84/70/558898470.db2.gz GZYUQNDLQFOBAV-OAHLLOKOSA-N -1 1 404.448 2.365 50 0 HEAAMM CSc1nnnn1-c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000058246094 558914671 /nfs/dbraw/zinc/91/46/71/558914671.db2.gz WSDSSNGECDQSGS-UHFFFAOYSA-N -1 1 416.488 2.070 50 0 HEAAMM COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1 ZINC000033253662 558921958 /nfs/dbraw/zinc/92/19/58/558921958.db2.gz INHRBTTWBDCLDC-UHFFFAOYSA-N -1 1 422.459 2.039 50 0 HEAAMM O=c1[n-]c(-c2cccc(OCCO)n2)nc2cc(F)c(OC3CCOCC3)cc12 ZINC000097083574 558990723 /nfs/dbraw/zinc/99/07/23/558990723.db2.gz MJEIYEZVQTUCDI-UHFFFAOYSA-N -1 1 401.394 2.465 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1C ZINC000011858272 559262999 /nfs/dbraw/zinc/26/29/99/559262999.db2.gz IEJGADMWUDOCSX-UHFFFAOYSA-N -1 1 408.501 2.479 50 0 HEAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)COc2ccc(OC)cc2)c1 ZINC000005591611 560628147 /nfs/dbraw/zinc/62/81/47/560628147.db2.gz NODXREIQTYBRML-UHFFFAOYSA-N -1 1 408.476 2.449 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101761945 560800467 /nfs/dbraw/zinc/80/04/67/560800467.db2.gz UMYGACTYEVHKFO-GFCCVEGCSA-N -1 1 407.268 2.244 50 0 HEAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(F)cc1 ZINC000000815547 568494354 /nfs/dbraw/zinc/49/43/54/568494354.db2.gz RWICLKACKWPWBV-OAHLLOKOSA-N -1 1 414.480 2.084 50 0 HEAAMM COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000096114061 568693526 /nfs/dbraw/zinc/69/35/26/568693526.db2.gz BIEWXCMDTBPHPN-ZDUSSCGKSA-N -1 1 402.790 2.447 50 0 biogenic HEAAMM COc1ccc(NC(=O)Cc2ccc(OC)c(OC)c2OC)cc1[N-]S(C)(=O)=O ZINC000012526012 568843034 /nfs/dbraw/zinc/84/30/34/568843034.db2.gz ZTAGAOJHWLLIFQ-UHFFFAOYSA-N -1 1 424.475 2.274 50 0 HEAAMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N(C)C)ccc1N(C)C ZINC000012584484 568865853 /nfs/dbraw/zinc/86/58/53/568865853.db2.gz GNAXTMGQEKXNCQ-UHFFFAOYSA-N -1 1 415.512 2.251 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c(C)c1 ZINC000012605757 568871115 /nfs/dbraw/zinc/87/11/15/568871115.db2.gz PORRMSWGSKQRNM-UHFFFAOYSA-N -1 1 411.549 2.421 50 0 HEAAMM COc1ccc(Cc2[n-][nH]c(=O)c2[C@@H](CC(N)=O)c2coc3ccccc3c2=O)cc1 ZINC000263587455 568883147 /nfs/dbraw/zinc/88/31/47/568883147.db2.gz GZXFJFXSXZJVPN-INIZCTEOSA-N -1 1 419.437 2.416 50 0 HEAAMM COc1ccc(Cc2[n-][nH]c(=O)c2[C@H](CC(N)=O)c2ccc(OC)c(OC)c2)cc1 ZINC000263587861 568883278 /nfs/dbraw/zinc/88/32/78/568883278.db2.gz MBPHWRVENOFVRI-MRXNPFEDSA-N -1 1 411.458 2.327 50 0 HEAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)ccc1Br ZINC000003387960 568893789 /nfs/dbraw/zinc/89/37/89/568893789.db2.gz WXSBCKIWMYELFO-UHFFFAOYSA-N -1 1 405.295 2.206 50 0 HEAAMM O=C([O-])CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)cc1 ZINC000012773069 568952622 /nfs/dbraw/zinc/95/26/22/568952622.db2.gz FJFTYPWFFAWEBD-UHFFFAOYSA-N -1 1 400.815 2.484 50 0 HEAAMM O=C(Cc1cc(=O)[n-][nH]c1=O)N1CC[C@@]2(C1)CCCN(CCC1CCCCC1)C2=O ZINC000426399474 569072801 /nfs/dbraw/zinc/07/28/01/569072801.db2.gz YDUAHJPVHNEYQZ-JOCHJYFZSA-N -1 1 416.522 2.242 50 0 HEAAMM CS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)nn1 ZINC000007428213 569238479 /nfs/dbraw/zinc/23/84/79/569238479.db2.gz GFHUSHXONZLSSR-UHFFFAOYSA-N -1 1 407.448 2.487 50 0 HEAAMM COc1ccccc1CCNC(=O)CCc1c(C)nn(-c2nc(C)c(C)c(=O)[n-]2)c1C ZINC000016980785 569270274 /nfs/dbraw/zinc/27/02/74/569270274.db2.gz ZPJXCGSKOBSKNK-UHFFFAOYSA-N -1 1 423.517 2.489 50 0 HEAAMM COc1ccc2occ([C@@H](CC(N)=O)c3c(Cc4ccccc4)[n-][nH]c3=O)c(=O)c2c1 ZINC000253401344 569365650 /nfs/dbraw/zinc/36/56/50/569365650.db2.gz FNTYPSJRWOIIFN-OAHLLOKOSA-N -1 1 419.437 2.416 50 0 biogenic HEAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc21 ZINC000009153227 132336549 /nfs/dbraw/zinc/33/65/49/132336549.db2.gz GHKGQNFEVKDSHG-UHFFFAOYSA-N -1 1 422.484 2.108 50 0 HEAAMM CCCS(=O)(=O)NC1CCN(C(=O)c2cc(Br)ccc2[O-])CC1 ZINC000031599825 520529709 /nfs/dbraw/zinc/52/97/09/520529709.db2.gz KRGDLPHAEFEGOF-UHFFFAOYSA-N -1 1 405.314 2.089 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)cc1F ZINC000032850784 525611997 /nfs/dbraw/zinc/61/19/97/525611997.db2.gz SZYNYHSGTLAEGP-QGZVFWFLSA-N -1 1 405.451 2.025 50 0 HEAAMM Cc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(S(N)(=O)=O)c1 ZINC000007417464 525990345 /nfs/dbraw/zinc/99/03/45/525990345.db2.gz NSAMSXAIIBSVJP-UHFFFAOYSA-N -1 1 405.295 2.206 50 0 HEAAMM CC(=O)c1cc2c(cc1[N-]S(=O)(=O)c1c(C)cc(-n3cnnn3)cc1C)OCO2 ZINC000012445785 558413797 /nfs/dbraw/zinc/41/37/97/558413797.db2.gz LMSNKWZYPGVYOS-UHFFFAOYSA-N -1 1 415.431 2.011 50 0 HEAAMM CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000021782166 558448256 /nfs/dbraw/zinc/44/82/56/558448256.db2.gz SRPDHKMZRDPZLT-UHFFFAOYSA-N -1 1 423.560 2.292 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1C(N)=O ZINC000016115320 558772420 /nfs/dbraw/zinc/77/24/20/558772420.db2.gz DENNGMRWPMXZAF-UHFFFAOYSA-N -1 1 416.240 2.499 50 0 HEAAMM COC[C@H](C)n1c(CCCC(=O)N2CCc3[n-][nH]c(=O)c3CC2)nc2cccnc21 ZINC000077489745 559007365 /nfs/dbraw/zinc/00/73/65/559007365.db2.gz PIURPGLNJHHCDB-AWEZNQCLSA-N -1 1 412.494 2.018 50 0 HEAAMM O=C(Cc1cc(=O)[n-]c(SCc2ccccc2)n1)N1CCN(c2ncccn2)CC1 ZINC000023137967 559018370 /nfs/dbraw/zinc/01/83/70/559018370.db2.gz WSBJTEZDDRXCOY-UHFFFAOYSA-N -1 1 422.514 2.156 50 0 HEAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 ZINC000011858228 559262962 /nfs/dbraw/zinc/26/29/62/559262962.db2.gz SOXYMBKWJDGMDT-LBPRGKRZSA-N -1 1 422.484 2.003 50 0 HEAAMM Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2ccccc2)C(=O)[O-])CC1 ZINC000061718180 559292994 /nfs/dbraw/zinc/29/29/94/559292994.db2.gz YCRDZWAMIDSXDT-QGZVFWFLSA-N -1 1 400.479 2.139 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1S(N)(=O)=O ZINC000005261959 560625217 /nfs/dbraw/zinc/62/52/17/560625217.db2.gz DRERTPMBCWSZTM-UHFFFAOYSA-N -1 1 410.395 2.162 50 0 HEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2[O-])C[C@@H]1c1cc(OC)ccc1OC ZINC000101765768 560799397 /nfs/dbraw/zinc/79/93/97/560799397.db2.gz YUIUGEKRKCXISY-CYBMUJFWSA-N -1 1 418.475 2.253 50 0 HEAAMM COc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2[O-])=NN1 ZINC000101762708 560800642 /nfs/dbraw/zinc/80/06/42/560800642.db2.gz JHSCOIGBQPNVKN-CQSZACIVSA-N -1 1 412.833 2.332 50 0 HEAAMM CSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046073738 568426618 /nfs/dbraw/zinc/42/66/18/568426618.db2.gz FPCODDXBSPYECS-VIFPVBQESA-N -1 1 409.265 2.319 50 0 HEAAMM Cn1cnnc1Sc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000014898559 568453737 /nfs/dbraw/zinc/45/37/37/568453737.db2.gz OLLBVOCMYNGOID-UHFFFAOYSA-N -1 1 417.472 2.098 50 0 HEAAMM Cn1c(SC[C@H]2[N-]S(=O)(=O)N=C3CCCCCN32)nnc1-c1ccccc1 ZINC000002655140 568797573 /nfs/dbraw/zinc/79/75/73/568797573.db2.gz CKEFNBPHXJEXEW-HNNXBMFYSA-N -1 1 406.537 2.023 50 0 HEAAMM CC[NH+]1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(F)c2)CC1 ZINC000058009408 568875430 /nfs/dbraw/zinc/87/54/30/568875430.db2.gz IDXWWJXQKQCYKK-UHFFFAOYSA-N -1 1 407.467 2.467 50 0 HEAAMM CCN(CC)C(=O)CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000058157198 568893387 /nfs/dbraw/zinc/89/33/87/568893387.db2.gz JJPRKMZUTHQQAI-UHFFFAOYSA-N -1 1 419.503 2.094 50 0 HEAAMM O=C(COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)NCC(F)(F)F ZINC000003393874 568894964 /nfs/dbraw/zinc/89/49/64/568894964.db2.gz CARZQDHNYBEZNF-UHFFFAOYSA-N -1 1 416.377 2.323 50 0 HEAAMM Cn1cnnc1Sc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1 ZINC000012650327 568906407 /nfs/dbraw/zinc/90/64/07/568906407.db2.gz HNUQKEKWUKCGBM-UHFFFAOYSA-N -1 1 415.500 2.286 50 0 HEAAMM Cc1[nH]nc(-c2ccc(S(=O)(=O)[N-]Cc3nc(-c4ccccn4)no3)o2)c1C ZINC000670460997 568951727 /nfs/dbraw/zinc/95/17/27/568951727.db2.gz OILIQIZJGUCWQB-UHFFFAOYSA-N -1 1 400.420 2.210 50 0 HEAAMM CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc2c(cc1C(=O)[O-])OCCCO2 ZINC000007986625 568964929 /nfs/dbraw/zinc/96/49/29/568964929.db2.gz QUNMJLHKHHTNST-UHFFFAOYSA-N -1 1 406.416 2.170 50 0 HEAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)N2CCC[C@H](C(N)=O)C2)c1 ZINC000008036113 568969643 /nfs/dbraw/zinc/96/96/43/568969643.db2.gz KXKWYAVVMAGOQC-HNNXBMFYSA-N -1 1 419.478 2.272 50 0 HEAAMM Cc1nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)[n-]c(=O)c1CCO ZINC000011905663 568987366 /nfs/dbraw/zinc/98/73/66/568987366.db2.gz YMIWXZOZIGCURR-UHFFFAOYSA-N -1 1 402.501 2.467 50 0 HEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2 ZINC000524731866 569212466 /nfs/dbraw/zinc/21/24/66/569212466.db2.gz MWLGXSSWMDPVSF-ZRGWGRIASA-N -1 1 410.470 2.209 50 0 HEAAMM COc1ccc(Cn2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000016956695 569268468 /nfs/dbraw/zinc/26/84/68/569268468.db2.gz UDSNPDRITUGCKL-FQEVSTJZSA-N -1 1 418.453 2.016 50 0 biogenic HEAAMM O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000002130076 569286510 /nfs/dbraw/zinc/28/65/10/569286510.db2.gz SQJFGFRYTXTCLK-HXUWFJFHSA-N -1 1 420.444 2.340 50 0 biogenic HEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(F)cc2)c1=O ZINC000002130324 569287197 /nfs/dbraw/zinc/28/71/97/569287197.db2.gz ZJAOOEFPTNWAPN-IBGZPJMESA-N -1 1 422.416 2.096 50 0 biogenic HEAAMM O=C(CN1CCCC[C@@H]1c1nc(=O)[n-][nH]1)Nc1ccnn1Cc1ccccc1Cl ZINC000253431677 569369692 /nfs/dbraw/zinc/36/96/92/569369692.db2.gz WUBIMBCVHQQLSS-OAHLLOKOSA-N -1 1 415.885 2.162 50 0 HEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H]3COCCO3)cc2)c1 ZINC000040156059 571203173 /nfs/dbraw/zinc/20/31/73/571203173.db2.gz KACKWQDTCXAJPT-GOSISDBHSA-N -1 1 404.488 2.249 50 0 HEAAMM O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cc(Br)ccc1[O-] ZINC000010426211 571302434 /nfs/dbraw/zinc/30/24/34/571302434.db2.gz FTWWCEBDVVUBGO-UHFFFAOYSA-N -1 1 410.268 2.139 50 0 HEAAMM NS(=O)(=O)c1ccc(NC(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)cc1 ZINC000010464583 571303659 /nfs/dbraw/zinc/30/36/59/571303659.db2.gz QBPDJVPKQVLSMW-UHFFFAOYSA-N -1 1 403.460 2.166 50 0 HEAAMM O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2nn(-c3ccccc3)c([O-])c21 ZINC000009014249 557819373 /nfs/dbraw/zinc/81/93/73/557819373.db2.gz AGKYOODUQOEVHZ-UHFFFAOYSA-N -1 1 417.454 2.275 50 0 HEAAMM O=c1c2c([O-])cc(CSc3nnnn3-c3ccccc3)[nH]c-2nn1-c1ccccc1 ZINC000009014249 557819377 /nfs/dbraw/zinc/81/93/77/557819377.db2.gz AGKYOODUQOEVHZ-UHFFFAOYSA-N -1 1 417.454 2.275 50 0 HEAAMM C[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(C)c(C)c1)C2 ZINC000011964571 558304100 /nfs/dbraw/zinc/30/41/00/558304100.db2.gz MPDMWIODXRWJKH-UHFFFAOYSA-N -1 1 422.528 2.258 50 0 HEAAMM Cn1c(CNC(=O)[C@H]2CCCO2)nc2cc([N-]S(=O)(=O)c3ccccc3)ccc21 ZINC000013690126 558572283 /nfs/dbraw/zinc/57/22/83/558572283.db2.gz XBJBQJCPTSNOFC-GOSISDBHSA-N -1 1 414.487 2.169 50 0 HEAAMM CCCNc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000026540757 558662971 /nfs/dbraw/zinc/66/29/71/558662971.db2.gz SFJFXQAGZCAXTB-UHFFFAOYSA-N -1 1 401.485 2.404 50 0 HEAAMM COCC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c1 ZINC000028258254 558693911 /nfs/dbraw/zinc/69/39/11/558693911.db2.gz RDTUGVBJHYTZAV-ZDUSSCGKSA-N -1 1 417.487 2.370 50 0 HEAAMM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1C ZINC000016527185 558795509 /nfs/dbraw/zinc/79/55/09/558795509.db2.gz MIITWEPJIJHTHY-UHFFFAOYSA-N -1 1 417.531 2.166 50 0 HEAAMM COc1ccc([C@H](CNC(=O)c2cc(F)ccc2[O-])N2CCOCC2)cc1OC ZINC000072311844 558796091 /nfs/dbraw/zinc/79/60/91/558796091.db2.gz FBJADZBGVODKKC-KRWDZBQOSA-N -1 1 404.438 2.352 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nnnn3C3CC3)c2)cc1OC ZINC000010657330 558894540 /nfs/dbraw/zinc/89/45/40/558894540.db2.gz YOUVJVLJNYBIDR-UHFFFAOYSA-N -1 1 401.448 2.493 50 0 HEAAMM COC[C@@H](C)n1c(CCCC(=O)N2CCc3[n-][nH]c(=O)c3CC2)nc2cccnc21 ZINC000077489748 559007305 /nfs/dbraw/zinc/00/73/05/559007305.db2.gz PIURPGLNJHHCDB-CQSZACIVSA-N -1 1 412.494 2.018 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000011443248 559076384 /nfs/dbraw/zinc/07/63/84/559076384.db2.gz DRGANABGSAGWSJ-INIZCTEOSA-N -1 1 421.544 2.035 50 0 HEAAMM CCOC(=O)[C@H](Cc1nn[n-]n1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095630442 559087738 /nfs/dbraw/zinc/08/77/38/559087738.db2.gz LYPYGRJZPLDXAI-SFHVURJKSA-N -1 1 407.430 2.213 50 0 HEAAMM C[C@@H](CN1CC2(CCN(Cc3cc(=O)n4nc[n-]c4n3)CC2)OC1=O)c1ccccc1 ZINC000102012916 559148943 /nfs/dbraw/zinc/14/89/43/559148943.db2.gz BBWFXXWAGNHQGF-INIZCTEOSA-N -1 1 422.489 2.008 50 0 HEAAMM COC(=O)C[C@H](c1cccnc1)c1c([O-])nc2ccc(Br)cn2c1=O ZINC000206255544 560555532 /nfs/dbraw/zinc/55/55/32/560555532.db2.gz QKPKVTGCFKHOEZ-GFCCVEGCSA-N -1 1 404.220 2.253 50 0 HEAAMM Cc1ccn2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3[O-])nc2c1 ZINC000017360551 560711507 /nfs/dbraw/zinc/71/15/07/560711507.db2.gz FUISEHRRKBUHHO-UHFFFAOYSA-N -1 1 400.460 2.385 50 0 HEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccccc3C)c2[O-])C[C@@H]1c1ccccc1 ZINC000101456660 560795643 /nfs/dbraw/zinc/79/56/43/560795643.db2.gz KIMNIPHLMNSKFN-GOSISDBHSA-N -1 1 404.426 2.237 50 0 HEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cccs1 ZINC000101765227 560799431 /nfs/dbraw/zinc/79/94/31/560799431.db2.gz QYIWDFDSGFNIJY-HNNXBMFYSA-N -1 1 424.482 2.440 50 0 HEAAMM Cc1cc(C)cc(-n2c([O-])c(C3=NN[C@H](c4ccc5c(c4)OCO5)C3)c(=O)[nH]c2=O)c1 ZINC000101763019 560800902 /nfs/dbraw/zinc/80/09/02/560800902.db2.gz XGAILSNNALYUJT-HNNXBMFYSA-N -1 1 420.425 2.016 50 0 HEAAMM O=C(COC(=O)c1ccc(Br)c([O-])c1)NC(=O)NCc1cccs1 ZINC000095972812 568671821 /nfs/dbraw/zinc/67/18/21/568671821.db2.gz AYSXGZNWNFLRRE-UHFFFAOYSA-N -1 1 413.249 2.399 50 0 HEAAMM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1)N1CCCC1 ZINC000096025690 568686406 /nfs/dbraw/zinc/68/64/06/568686406.db2.gz OAPPGWQWJGYZPF-UHFFFAOYSA-N -1 1 401.444 2.087 50 0 HEAAMM CCCN1C(=O)C(=CNNC(=O)CSc2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000025436597 568768850 /nfs/dbraw/zinc/76/88/50/568768850.db2.gz KQHTVSNXBHTHFK-WQLSENKSSA-N -1 1 412.924 2.430 50 0 HEAAMM COCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000028117623 568780174 /nfs/dbraw/zinc/78/01/74/568780174.db2.gz DCYKKICMHDAHNY-UHFFFAOYSA-N -1 1 407.444 2.452 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2-n2cnnn2)cc1Br ZINC000055601888 568780469 /nfs/dbraw/zinc/78/04/69/568780469.db2.gz GCRFUKKVVWUCNG-UHFFFAOYSA-N -1 1 410.253 2.234 50 0 HEAAMM O=C(Nc1ccncc1)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000012521427 568841838 /nfs/dbraw/zinc/84/18/38/568841838.db2.gz PKZUOJXQDQYHKK-UHFFFAOYSA-N -1 1 409.427 2.304 50 0 HEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)NCCN3CCOCC3)c2)c1 ZINC000012557227 568856096 /nfs/dbraw/zinc/85/60/96/568856096.db2.gz IZRPDNUFMKKBLG-UHFFFAOYSA-N -1 1 417.531 2.166 50 0 HEAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000003220558 568863531 /nfs/dbraw/zinc/86/35/31/568863531.db2.gz JPOAIUVJVJHOIM-UHFFFAOYSA-N -1 1 404.488 2.336 50 0 HEAAMM Cc1cc(O)c([C@H](CC(=O)[O-])c2ccc(OCCN3CCCC3=O)cc2)c(=O)o1 ZINC000218102314 568925724 /nfs/dbraw/zinc/92/57/24/568925724.db2.gz SYJREMLDXZYLCD-MRXNPFEDSA-N -1 1 401.415 2.262 50 0 biogenic HEAAMM O=C(NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000008183663 568980092 /nfs/dbraw/zinc/98/00/92/568980092.db2.gz VRXWQWGMDYVOND-HNNXBMFYSA-N -1 1 404.444 2.125 50 0 HEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)N2CCC2)c1 ZINC000006086301 568998326 /nfs/dbraw/zinc/99/83/26/568998326.db2.gz IRFDASQEUZYAHO-INIZCTEOSA-N -1 1 400.504 2.345 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1 ZINC000012526167 569040133 /nfs/dbraw/zinc/04/01/33/569040133.db2.gz CWUWXBZLECNGHK-UHFFFAOYSA-N -1 1 417.531 2.248 50 0 HEAAMM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3cccc(F)c3)s2)cc1 ZINC000064991645 569149056 /nfs/dbraw/zinc/14/90/56/569149056.db2.gz NPMCXJKRDDDNQX-UHFFFAOYSA-N -1 1 422.463 2.417 50 0 HEAAMM CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000007422927 569237790 /nfs/dbraw/zinc/23/77/90/569237790.db2.gz FXLAUBBGACIVKF-UHFFFAOYSA-N -1 1 409.446 2.169 50 0 HEAAMM CNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3C)c2)CC1 ZINC000013357325 569411549 /nfs/dbraw/zinc/41/15/49/569411549.db2.gz ZHXGINFYEUGDIV-UHFFFAOYSA-N -1 1 415.515 2.394 50 0 HEAAMM CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4c3[O-])CC2)CC1 ZINC000032915170 521028526 /nfs/dbraw/zinc/02/85/26/521028526.db2.gz XTFUNIZFEFUFTD-UHFFFAOYSA-N -1 1 417.531 2.280 50 0 HEAAMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1cc2cc(F)ccc2[nH]1 ZINC000032759950 527130339 /nfs/dbraw/zinc/13/03/39/527130339.db2.gz RQDSTLZMBGSZMQ-UHFFFAOYSA-N -1 1 419.434 2.286 50 0 HEAAMM Cc1nn(C)c(C)c1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-] ZINC000032863777 527617153 /nfs/dbraw/zinc/61/71/53/527617153.db2.gz IVXOFSRNVQWLPQ-UHFFFAOYSA-N -1 1 406.508 2.098 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1C(=O)N1CCOCC1 ZINC000004937811 557615066 /nfs/dbraw/zinc/61/50/66/557615066.db2.gz GCQXEMXNCNAMLO-UHFFFAOYSA-N -1 1 418.471 2.039 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1OC ZINC000006702034 557716102 /nfs/dbraw/zinc/71/61/02/557716102.db2.gz NCWIZXBYXZBBPW-UHFFFAOYSA-N -1 1 420.487 2.285 50 0 HEAAMM COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000013078740 558512532 /nfs/dbraw/zinc/51/25/32/558512532.db2.gz RRSCXLYZLWFZLI-UHFFFAOYSA-N -1 1 423.443 2.308 50 0 HEAAMM Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2c(C)nc3[n-]cnn3c2=O)CC1 ZINC000013721200 558582129 /nfs/dbraw/zinc/58/21/29/558582129.db2.gz REOIEJBTOXUKFL-UHFFFAOYSA-N -1 1 414.897 2.382 50 0 HEAAMM COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c([O-])nc2ccccn2c1=O ZINC000205946208 559177696 /nfs/dbraw/zinc/17/76/96/559177696.db2.gz ATBAGUATCPSCAJ-ZDUSSCGKSA-N -1 1 414.414 2.121 50 0 HEAAMM COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c([O-])nc2ccccn2c1=O ZINC000205949078 559177913 /nfs/dbraw/zinc/17/79/13/559177913.db2.gz JUHLNHSUWNUIFC-ZDUSSCGKSA-N -1 1 414.414 2.121 50 0 HEAAMM COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205960423 559187092 /nfs/dbraw/zinc/18/70/92/559187092.db2.gz HWVSANJHRMJNNL-CYBMUJFWSA-N -1 1 402.790 2.447 50 0 HEAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 ZINC000011858299 559263083 /nfs/dbraw/zinc/26/30/83/559263083.db2.gz DWLQYONYGFXPGM-UHFFFAOYSA-N -1 1 422.484 2.065 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N(C)CC(=O)Nc2ccccc2CC)n1 ZINC000018193118 560782140 /nfs/dbraw/zinc/78/21/40/560782140.db2.gz KEGXLSHDFMATSU-UHFFFAOYSA-N -1 1 402.520 2.474 50 0 HEAAMM CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])=NN1 ZINC000101762848 560800835 /nfs/dbraw/zinc/80/08/35/560800835.db2.gz IGLMVHDQEAYAMY-AWEZNQCLSA-N -1 1 422.441 2.077 50 0 HEAAMM Cc1cc(=O)[n-]c(-n2nc(C3CC3)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000012123655 560889545 /nfs/dbraw/zinc/88/95/45/560889545.db2.gz HJMDKHQDLFIEAN-HNNXBMFYSA-N -1 1 418.457 2.133 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1 ZINC000085808524 560897338 /nfs/dbraw/zinc/89/73/38/560897338.db2.gz ZHORSNKYKIVEAY-UHFFFAOYSA-N -1 1 417.447 2.110 50 0 HEAAMM CCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)Nc1ccc2n[nH]cc2c1 ZINC000095445228 568611858 /nfs/dbraw/zinc/61/18/58/568611858.db2.gz NYBABAZIYVPUFF-UHFFFAOYSA-N -1 1 410.477 2.134 50 0 HEAAMM COC(=O)C[C@@H](c1cnn2cccnc12)c1c(Cc2ccc(OC)cc2)[n-][nH]c1=O ZINC000096117760 568697206 /nfs/dbraw/zinc/69/72/06/568697206.db2.gz KMDQRGGVHCGREC-HNNXBMFYSA-N -1 1 407.430 2.452 50 0 HEAAMM COc1ccc([O-])c(C(=O)c2cnn(C(=S)NCc3ccc4c(c3)OCO4)c2)c1 ZINC000002624946 568788835 /nfs/dbraw/zinc/78/88/35/568788835.db2.gz NDOYVKAFAGRSBB-UHFFFAOYSA-N -1 1 411.439 2.480 50 0 HEAAMM CC(C)(CNC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)N1CCOCC1 ZINC000012556942 568855958 /nfs/dbraw/zinc/85/59/58/568855958.db2.gz XJIPEBMSEOXWJV-UHFFFAOYSA-N -1 1 417.531 2.328 50 0 HEAAMM CN1c2cc(F)c([N-]S(=O)(=O)c3ccc(Cl)s3)cc2N(C)S1(=O)=O ZINC000575612341 569032517 /nfs/dbraw/zinc/03/25/17/569032517.db2.gz LTVOTUJKGHOIDG-UHFFFAOYSA-N -1 1 411.889 2.472 50 0 HEAAMM CCN(CC[NH+](C)C)c1ncc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000035397477 569034836 /nfs/dbraw/zinc/03/48/36/569034836.db2.gz CSJUDCOQNGKDKZ-UHFFFAOYSA-N -1 1 410.471 2.108 50 0 HEAAMM CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580552 569068543 /nfs/dbraw/zinc/06/85/43/569068543.db2.gz SKOLHQIPOAKPLW-UHFFFAOYSA-N -1 1 419.503 2.336 50 0 HEAAMM CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000064580554 569068571 /nfs/dbraw/zinc/06/85/71/569068571.db2.gz YFDVFUQBCFAVOT-UHFFFAOYSA-N -1 1 411.430 2.216 50 0 HEAAMM O=C(NCc1ccco1)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000006590814 569068687 /nfs/dbraw/zinc/06/86/87/569068687.db2.gz OFWCCOFIRCGVMM-UHFFFAOYSA-N -1 1 412.427 2.180 50 0 HEAAMM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3oc2=O)no1 ZINC000064946868 569128542 /nfs/dbraw/zinc/12/85/42/569128542.db2.gz USCVVCVARFMXHV-UHFFFAOYSA-N -1 1 400.416 2.443 50 0 HEAAMM O=C(CSc1nnc([N-]C(=O)c2c(F)cccc2F)s1)NC[C@@H]1CCCO1 ZINC000007387874 569236082 /nfs/dbraw/zinc/23/60/82/569236082.db2.gz VRRNQSANVCSQPH-VIFPVBQESA-N -1 1 414.459 2.456 50 0 HEAAMM O=C([O-])[C@H](CC(=O)Nc1c(F)cccc1F)CN1CCN(Cc2ccccn2)CC1 ZINC000071287093 569252289 /nfs/dbraw/zinc/25/22/89/569252289.db2.gz YAWVYPYOEWICKU-OAHLLOKOSA-N -1 1 418.444 2.207 50 0 HEAAMM CSc1nc(C)c(CCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c(=O)[n-]1 ZINC000010384655 569254407 /nfs/dbraw/zinc/25/44/07/569254407.db2.gz XAWOPJUOGFLLLL-NSHDSACASA-N -1 1 409.533 2.014 50 0 HEAAMM O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1 ZINC000040118666 571174757 /nfs/dbraw/zinc/17/47/57/571174757.db2.gz QLJRYVOLGVYXHO-UHFFFAOYSA-N -1 1 413.865 2.072 50 0 HEAAMM Cc1cc(NC(=O)C(=O)NCCCc2ccccc2)n(-c2nc(C(C)C)cc(=O)[n-]2)n1 ZINC000009038538 571214494 /nfs/dbraw/zinc/21/44/94/571214494.db2.gz OOAKZALLEYENDG-UHFFFAOYSA-N -1 1 422.489 2.487 50 0 HEAAMM Cc1cc(NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000009038803 571214498 /nfs/dbraw/zinc/21/44/98/571214498.db2.gz OOCQLAPPZZTZBW-IAQYHMDHSA-N -1 1 414.510 2.150 50 0 HEAAMM Cc1cc(NC(=O)C(=O)NCCc2ccccc2)n(-c2nc(C(C)C)cc(=O)[n-]2)n1 ZINC000009038519 571214553 /nfs/dbraw/zinc/21/45/53/571214553.db2.gz BASACTIXDBWGEW-UHFFFAOYSA-N -1 1 408.462 2.097 50 0 HEAAMM COc1ccc(-n2c([O-])c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)cc1 ZINC000009329600 571248521 /nfs/dbraw/zinc/24/85/21/571248521.db2.gz HEIQAAVHMUZPEJ-HXUWFJFHSA-N -1 1 418.453 2.299 50 0 biogenic HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCC1(c2ccccc2)CCC1 ZINC000010222032 132244867 /nfs/dbraw/zinc/24/48/67/132244867.db2.gz URDQAAWDECGHFZ-UHFFFAOYSA-N -1 1 410.518 2.086 50 0 HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(Br)cc1 ZINC000012227021 132357267 /nfs/dbraw/zinc/35/72/67/132357267.db2.gz UFGXEMFKHKMGSA-UHFFFAOYSA-N -1 1 421.295 2.249 50 0 HEAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1S(N)(=O)=O ZINC000032833762 521130472 /nfs/dbraw/zinc/13/04/72/521130472.db2.gz FDKQGKJUKIAWHD-UHFFFAOYSA-N -1 1 408.860 2.326 50 0 HEAAMM CCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002686398 557740147 /nfs/dbraw/zinc/74/01/47/557740147.db2.gz CUCRBGYCHJKIFM-UHFFFAOYSA-N -1 1 411.505 2.134 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(C(=O)c3ccc(C)cc3)C2)n1 ZINC000009593126 557846399 /nfs/dbraw/zinc/84/63/99/557846399.db2.gz JPKOKYSVHMXBKC-UHFFFAOYSA-N -1 1 400.504 2.477 50 0 HEAAMM Cc1ccc2c(c1)N=C(CCC(=O)NCc1ccc3c(c1)OCO3)[N-]S2(=O)=O ZINC000021880510 558453764 /nfs/dbraw/zinc/45/37/64/558453764.db2.gz LIHSHUCQKUFDHS-UHFFFAOYSA-N -1 1 401.444 2.142 50 0 HEAAMM O=C(NCCNC(=O)c1nc2ccccc2c(=O)[n-]1)c1ccc(Cl)c(Cl)c1 ZINC000022470352 558491325 /nfs/dbraw/zinc/49/13/25/558491325.db2.gz LKKGHUXNKHODCK-UHFFFAOYSA-N -1 1 405.241 2.390 50 0 HEAAMM O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000013777515 558592686 /nfs/dbraw/zinc/59/26/86/558592686.db2.gz UCTABLVRAKRRDT-WMCAYINRSA-N -1 1 413.433 2.298 50 0 HEAAMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(Oc4cccnc4)cc3)cc2c(=O)[nH]1 ZINC000019339902 558871453 /nfs/dbraw/zinc/87/14/53/558871453.db2.gz CNILPKOOBRBNEQ-UHFFFAOYSA-N -1 1 410.411 2.205 50 0 HEAAMM CCc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 ZINC000011858274 559262950 /nfs/dbraw/zinc/26/29/50/559262950.db2.gz XTGNYERABAHURM-UHFFFAOYSA-N -1 1 408.501 2.425 50 0 HEAAMM COC(=O)C[C@@H](c1cccnc1)c1c([O-])nc2ccc(Br)cn2c1=O ZINC000206255514 560555527 /nfs/dbraw/zinc/55/55/27/560555527.db2.gz QKPKVTGCFKHOEZ-LBPRGKRZSA-N -1 1 404.220 2.253 50 0 HEAAMM Cn1nc(C(=O)OCC(=O)[N-]C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2c1=O ZINC000005416235 560584697 /nfs/dbraw/zinc/58/46/97/560584697.db2.gz HWZZGAHFEPXBKI-UHFFFAOYSA-N -1 1 421.453 2.344 50 0 HEAAMM Cc1ccc(-c2n[n-]c(=S)n2CCC(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000017299370 560707435 /nfs/dbraw/zinc/70/74/35/560707435.db2.gz XMXFQYUQIJKBNV-UHFFFAOYSA-N -1 1 409.519 2.445 50 0 HEAAMM COc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])=NN1 ZINC000101763032 560800831 /nfs/dbraw/zinc/80/08/31/560800831.db2.gz QYWGUNIATTXNSA-MRXNPFEDSA-N -1 1 406.442 2.296 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3)C2)c1=O ZINC000101764832 560801233 /nfs/dbraw/zinc/80/12/33/560801233.db2.gz LLAKEIBFNVSRGN-INIZCTEOSA-N -1 1 414.462 2.139 50 0 HEAAMM Cc1cc(=O)[n-]c(-n2nc(C3CC3)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000012123664 560889644 /nfs/dbraw/zinc/88/96/44/560889644.db2.gz HJMDKHQDLFIEAN-OAHLLOKOSA-N -1 1 418.457 2.133 50 0 HEAAMM COc1ccc(OCC(=O)Nc2cc(C3CC3)nn2-c2nc(C)c(C)c(=O)[n-]2)cc1 ZINC000012127148 560889748 /nfs/dbraw/zinc/88/97/48/560889748.db2.gz FGDXNTNBLIAECX-UHFFFAOYSA-N -1 1 409.446 2.476 50 0 HEAAMM Cn1c2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2n(C)c(=O)c1=O ZINC000020988827 568655517 /nfs/dbraw/zinc/65/55/17/568655517.db2.gz ZDTZPFJBSWDAIV-UHFFFAOYSA-N -1 1 401.488 2.336 50 0 HEAAMM COCC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc21 ZINC000021756739 568752180 /nfs/dbraw/zinc/75/21/80/568752180.db2.gz LDNVWTJUCGBBCD-UHFFFAOYSA-N -1 1 420.487 2.430 50 0 HEAAMM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCC(=O)c3ccccc32)c(OC)c1 ZINC000097164880 568769422 /nfs/dbraw/zinc/76/94/22/568769422.db2.gz OMUCDIQYWZHFKL-UHFFFAOYSA-N -1 1 424.500 2.239 50 0 HEAAMM C[C@H](CO)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000097203035 568769905 /nfs/dbraw/zinc/76/99/05/568769905.db2.gz CARJHXPUAXUJOE-LLVKDONJSA-N -1 1 413.293 2.361 50 0 HEAAMM Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1CCCN1CCOCC1 ZINC000002637992 568792892 /nfs/dbraw/zinc/79/28/92/568792892.db2.gz BSESKRVJOHILCL-UHFFFAOYSA-N -1 1 419.547 2.254 50 0 HEAAMM CCn1c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2n(CC)c(=O)c1=O ZINC000003960357 568930698 /nfs/dbraw/zinc/93/06/98/568930698.db2.gz AEHLMDLMPZVIHK-UHFFFAOYSA-N -1 1 403.460 2.012 50 0 aggregator HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)n1 ZINC000004001673 568932666 /nfs/dbraw/zinc/93/26/66/568932666.db2.gz HWZJXGFMKJQZPS-CVEARBPZSA-N -1 1 418.475 2.415 50 0 HEAAMM O=C1[N-]C(=O)C(CCc2ccncc2)(Cc2ccc(Br)s2)C(=O)N1 ZINC000002503797 568987638 /nfs/dbraw/zinc/98/76/38/568987638.db2.gz CUOCLFKSTRULMM-UHFFFAOYSA-N -1 1 408.277 2.433 50 0 HEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)N2CCC2)c1 ZINC000006086299 568998253 /nfs/dbraw/zinc/99/82/53/568998253.db2.gz IRFDASQEUZYAHO-MRXNPFEDSA-N -1 1 400.504 2.345 50 0 HEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)NC2CC2)c1 ZINC000008394865 568999225 /nfs/dbraw/zinc/99/92/25/568999225.db2.gz NHTMRDCRTGVDPG-INIZCTEOSA-N -1 1 400.504 2.391 50 0 HEAAMM CCN(CC[NH+](C)C)c1ncc([N-]S(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000035397469 569034833 /nfs/dbraw/zinc/03/48/33/569034833.db2.gz GOYDFZANAMVMLP-UHFFFAOYSA-N -1 1 406.508 2.277 50 0 HEAAMM CCn1cc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)n2)cn1 ZINC000575615232 569036098 /nfs/dbraw/zinc/03/60/98/569036098.db2.gz CPSFGOPVQRWCGR-UHFFFAOYSA-N -1 1 417.369 2.330 50 0 HEAAMM CCOC(=O)CCCc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000252637854 569061078 /nfs/dbraw/zinc/06/10/78/569061078.db2.gz XXMOIKDORPMYBC-OAHLLOKOSA-N -1 1 405.476 2.359 50 0 HEAAMM O=C(Cc1cc(=O)[n-][nH]c1=O)N1CC[C@]2(C1)CCCN(CCC1CCCCC1)C2=O ZINC000426399475 569072752 /nfs/dbraw/zinc/07/27/52/569072752.db2.gz YDUAHJPVHNEYQZ-QFIPXVFZSA-N -1 1 416.522 2.242 50 0 HEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000006623947 569075349 /nfs/dbraw/zinc/07/53/49/569075349.db2.gz HUOQWTCIUGCGIA-CABCVRRESA-N -1 1 406.438 2.157 50 0 biogenic HEAAMM Cc1cc([O-])c2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1 ZINC000006624262 569075540 /nfs/dbraw/zinc/07/55/40/569075540.db2.gz FFRHJQOTBHWMEG-CVEARBPZSA-N -1 1 420.465 2.466 50 0 biogenic HEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCOCC4)c3c2)cc1 ZINC000065115389 569179333 /nfs/dbraw/zinc/17/93/33/569179333.db2.gz HXQZYKDJUVDNSN-UHFFFAOYSA-N -1 1 417.443 2.110 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@@H]3CCCNC3=O)c2)cc1F ZINC000253404618 569365913 /nfs/dbraw/zinc/36/59/13/569365913.db2.gz ODIMGOICGBDVJG-HNNXBMFYSA-N -1 1 419.478 2.191 50 0 HEAAMM CC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1 ZINC000008686890 571101579 /nfs/dbraw/zinc/10/15/79/571101579.db2.gz MMCGAFGYHPNKGG-UHFFFAOYSA-N -1 1 421.500 2.161 50 0 HEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1ccc(C(=O)N2CCC2)cc1 ZINC000008749119 571111638 /nfs/dbraw/zinc/11/16/38/571111638.db2.gz HYDIBFDUOVTOAM-MRXNPFEDSA-N -1 1 400.504 2.345 50 0 HEAAMM O=C([O-])[C@@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002288674 557334582 /nfs/dbraw/zinc/33/45/82/557334582.db2.gz UCTABLVRAKRRDT-QVDLRHOJSA-N -1 1 413.433 2.298 50 0 HEAAMM COc1ccc(NC(=O)[C@H]2C=C([O-])NC(=Nc3nc(C)c4ccccc4n3)N2)cc1 ZINC000005175848 557638973 /nfs/dbraw/zinc/63/89/73/557638973.db2.gz BUXDCPVQRFUMFG-QGZVFWFLSA-N -1 1 404.430 2.242 50 0 HEAAMM O=C([O-])[C@H](c1c[nH]c2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000020718404 558402084 /nfs/dbraw/zinc/40/20/84/558402084.db2.gz OWGBLTNCEMEGCT-SFTDATJTSA-N -1 1 421.453 2.278 50 0 HEAAMM Cn1c(CNC(=O)[C@@H]2CCCO2)nc2cc([N-]S(=O)(=O)c3ccccc3)ccc21 ZINC000013690125 558572325 /nfs/dbraw/zinc/57/23/25/558572325.db2.gz XBJBQJCPTSNOFC-SFHVURJKSA-N -1 1 414.487 2.169 50 0 HEAAMM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(N2c3ccccc3C[C@H]2C)n1 ZINC000036235536 558798235 /nfs/dbraw/zinc/79/82/35/558798235.db2.gz WDUMKMAFKUVUPP-CQSZACIVSA-N -1 1 404.474 2.455 50 0 HEAAMM CCN1C[C@@H](CN(C)C(=O)c2ccc(S(=O)(=O)[N-]C3CC3)o2)Oc2ccccc21 ZINC000058297114 558917161 /nfs/dbraw/zinc/91/71/61/558917161.db2.gz GJGIVDASKCVGSV-OAHLLOKOSA-N -1 1 419.503 2.080 50 0 HEAAMM COc1ccc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 ZINC000011858215 559262938 /nfs/dbraw/zinc/26/29/38/559262938.db2.gz BIHKNIIPJHDBPI-ZDUSSCGKSA-N -1 1 424.500 2.117 50 0 HEAAMM CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)=NN1 ZINC000101762465 560800703 /nfs/dbraw/zinc/80/07/03/560800703.db2.gz APSXUXPLHVBPMZ-INIZCTEOSA-N -1 1 406.442 2.128 50 0 HEAAMM CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2[O-])=NN1 ZINC000101762568 560800727 /nfs/dbraw/zinc/80/07/27/560800727.db2.gz KMPKXCMUEPSWAX-QGZVFWFLSA-N -1 1 420.469 2.322 50 0 HEAAMM CSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046073745 568426649 /nfs/dbraw/zinc/42/66/49/568426649.db2.gz WUYBGAMZZGIIEU-VIFPVBQESA-N -1 1 409.265 2.319 50 0 HEAAMM Cc1noc(/C=C/N(C)C)c1S(=O)(=O)[N-]c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000049539858 568451084 /nfs/dbraw/zinc/45/10/84/568451084.db2.gz GAFQHHRJQAUGEG-VAWYXSNFSA-N -1 1 417.491 2.114 50 0 HEAAMM Cc1nc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)[n-]c(=O)c1C ZINC000095464327 568622280 /nfs/dbraw/zinc/62/22/80/568622280.db2.gz NKFDOSMMZZXACI-VIFPVBQESA-N -1 1 414.409 2.040 50 0 HEAAMM O=C(CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[n-]n21)NC[C@H]1CCCO1 ZINC000021537421 568712707 /nfs/dbraw/zinc/71/27/07/568712707.db2.gz QPLGOBYVDBGYEW-CYBMUJFWSA-N -1 1 419.894 2.125 50 0 HEAAMM CCOC(=O)CSc1nnc([N-]C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)s1 ZINC000021675639 568736911 /nfs/dbraw/zinc/73/69/11/568736911.db2.gz XCSKVIQGMDNIKG-UHFFFAOYSA-N -1 1 422.467 2.474 50 0 HEAAMM CCCOC(=O)c1c(C)c(C(=O)OC)sc1[N-]C(=O)c1nc2ncccn2n1 ZINC000002489060 568775439 /nfs/dbraw/zinc/77/54/39/568775439.db2.gz MEVJGKVSADSXSR-UHFFFAOYSA-N -1 1 403.420 2.100 50 0 HEAAMM COc1ccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccc(-n3cnnn3)cc2)cc1 ZINC000012735496 568924398 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ZINC000005750749 560883513 /nfs/dbraw/zinc/88/35/13/560883513.db2.gz DPCPYMLDTQVWIE-HSZRJFAPSA-N -1 1 407.470 2.303 50 0 biogenic HEAAMM CSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046073748 568426606 /nfs/dbraw/zinc/42/66/06/568426606.db2.gz WUYBGAMZZGIIEU-SECBINFHSA-N -1 1 409.265 2.319 50 0 HEAAMM CCCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2 ZINC000046074159 568426764 /nfs/dbraw/zinc/42/67/64/568426764.db2.gz AZPOVGOBFYBUDJ-LLVKDONJSA-N -1 1 418.475 2.354 50 0 HEAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)C2CCC(C(=O)OC)CC2)c1 ZINC000095453090 568615642 /nfs/dbraw/zinc/61/56/42/568615642.db2.gz QIVJUUJRIRSHLL-UHFFFAOYSA-N -1 1 412.508 2.341 50 0 HEAAMM Cc1nn2c(nc(CSc3nc(-c4ccccc4)nc4cc(=O)[n-]n43)cc2=O)s1 ZINC000020986958 568655380 /nfs/dbraw/zinc/65/53/80/568655380.db2.gz RKSSYSXFEFHIQW-UHFFFAOYSA-N -1 1 423.483 2.150 50 0 HEAAMM O=C(NCCCN1CCCC1=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000012520949 568841565 /nfs/dbraw/zinc/84/15/65/568841565.db2.gz HYHDNWAQBQIVFC-UHFFFAOYSA-N -1 1 401.488 2.230 50 0 HEAAMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1cc2ccccc2o1 ZINC000012860999 569011656 /nfs/dbraw/zinc/01/16/56/569011656.db2.gz WFAYECDALWJPLM-UHFFFAOYSA-N -1 1 402.428 2.412 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)n1 ZINC000015981491 569025300 /nfs/dbraw/zinc/02/53/00/569025300.db2.gz NPIYQAIPLILCEQ-UHFFFAOYSA-N -1 1 424.548 2.012 50 0 HEAAMM CCCOC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2oc1=O ZINC000064818830 569101670 /nfs/dbraw/zinc/10/16/70/569101670.db2.gz GBQDHNHQEJGYIR-UHFFFAOYSA-N -1 1 420.443 2.357 50 0 HEAAMM O=C(c1noc2ccc(S(=O)(=O)[N-]c3cccc(F)c3)cc21)N1CCOCC1 ZINC000065115410 569179345 /nfs/dbraw/zinc/17/93/45/569179345.db2.gz YGVWCEKAEOHENO-UHFFFAOYSA-N -1 1 405.407 2.240 50 0 HEAAMM COc1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[n-]3)c2C)cc1OC ZINC000016849602 569265688 /nfs/dbraw/zinc/26/56/88/569265688.db2.gz GEWSYJGRYKVANP-UHFFFAOYSA-N -1 1 411.462 2.469 50 0 HEAAMM COc1ccc(CCNC(=O)Cc2c(C)c3c([O-])cc(O)cc3oc2=O)cc1OC ZINC000008490556 571056404 /nfs/dbraw/zinc/05/64/04/571056404.db2.gz UOJVKJZEBPWZMD-UHFFFAOYSA-N -1 1 413.426 2.431 50 0 biogenic HEAAMM O=C(c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccn1)N1CCC2(CC1)OCCO2 ZINC000009152247 571230912 /nfs/dbraw/zinc/23/09/12/571230912.db2.gz AFAJJGCNVLOYOQ-UHFFFAOYSA-N -1 1 421.450 2.001 50 0 HEAAMM O=C(COC(=O)c1cc(=O)[nH]c2ccccc21)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000009703725 571280718 /nfs/dbraw/zinc/28/07/18/571280718.db2.gz RYHPQFRBSFDEHP-UHFFFAOYSA-N -1 1 416.336 2.243 50 0 HEAAMM O=C(Nc1ccccc1)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000008017883 132326959 /nfs/dbraw/zinc/32/69/59/132326959.db2.gz KAPHALFTCFQPIA-QGZVFWFLSA-N -1 1 415.453 2.397 50 0 HEAAMM CCN(C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000032904931 520088437 /nfs/dbraw/zinc/08/84/37/520088437.db2.gz SNLWCTSBGUHPMT-KRWDZBQOSA-N -1 1 422.528 2.137 50 0 HEAAMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])c1ccc(-n2cccn2)nc1 ZINC000012998779 558499631 /nfs/dbraw/zinc/49/96/31/558499631.db2.gz BGGFEHPWKSISCQ-UHFFFAOYSA-N -1 1 413.459 2.010 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(N)=O)c2)cc1C(=O)N1CCCCC1 ZINC000067630718 558990504 /nfs/dbraw/zinc/99/05/04/558990504.db2.gz QNNPGJSDXLNKGE-UHFFFAOYSA-N -1 1 417.487 2.221 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1C(=O)N1CCCCC1 ZINC000004999257 559225879 /nfs/dbraw/zinc/22/58/79/559225879.db2.gz FOCPBQISOMKWGO-UHFFFAOYSA-N -1 1 417.487 2.221 50 0 HEAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)C(F)F)cc2)cc1 ZINC000003338231 560593584 /nfs/dbraw/zinc/59/35/84/560593584.db2.gz XRHKHCNDMAKAGI-UHFFFAOYSA-N -1 1 404.416 2.442 50 0 HEAAMM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(CCO)cc2)cc1 ZINC000048325476 568438722 /nfs/dbraw/zinc/43/87/22/568438722.db2.gz OMGOUHMHDALPFI-UHFFFAOYSA-N -1 1 412.533 2.053 50 0 HEAAMM Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccccc1Cl ZINC000012235983 568455122 /nfs/dbraw/zinc/45/51/22/568455122.db2.gz XLYZOIGRXFXHAV-GFCCVEGCSA-N -1 1 403.913 2.314 50 0 HEAAMM CC(=O)OCCCc1cccc([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1 ZINC000097165047 568769404 /nfs/dbraw/zinc/76/94/04/568769404.db2.gz HTZIPDXZVBDQRY-UHFFFAOYSA-N -1 1 417.487 2.174 50 0 HEAAMM COc1ccc(Cc2[n-][nH]c(=O)c2[C@H](CC(N)=O)c2coc3ccccc3c2=O)cc1 ZINC000263587456 568883201 /nfs/dbraw/zinc/88/32/01/568883201.db2.gz GZXFJFXSXZJVPN-MRXNPFEDSA-N -1 1 419.437 2.416 50 0 HEAAMM Cc1c(C)[n+]([O-])c([C@@H](c2ccc([O-])c(Cl)c2)C2C(=O)OC(C)(C)OC2=O)n1C ZINC000263587707 568883398 /nfs/dbraw/zinc/88/33/98/568883398.db2.gz KIFFJGVMCYDEAB-AWEZNQCLSA-N -1 1 408.838 2.219 50 0 HEAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)NC2CC2)c1 ZINC000006623397 569075048 /nfs/dbraw/zinc/07/50/48/569075048.db2.gz HHZBLXYNLOVYID-UHFFFAOYSA-N -1 1 406.435 2.370 50 0 HEAAMM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)OC ZINC000064818738 569101508 /nfs/dbraw/zinc/10/15/08/569101508.db2.gz BOTYBNHNVZVAOU-UHFFFAOYSA-N -1 1 404.444 2.439 50 0 HEAAMM CCn1cc(C)c(C(=O)[O-])c1CC(=O)NCCCN1CCN(c2ccccc2)CC1 ZINC000064983775 569144675 /nfs/dbraw/zinc/14/46/75/569144675.db2.gz SIMLWXQBBBWMHK-UHFFFAOYSA-N -1 1 412.534 2.386 50 0 HEAAMM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccc(F)cc3)s2)cc1 ZINC000064991610 569149100 /nfs/dbraw/zinc/14/91/00/569149100.db2.gz VMVGTJBMNXZZGX-UHFFFAOYSA-N -1 1 422.463 2.417 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C ZINC000007423421 569237847 /nfs/dbraw/zinc/23/78/47/569237847.db2.gz VBAJMQSPVDVENG-UHFFFAOYSA-N -1 1 404.897 2.400 50 0 HEAAMM COc1ccc(Cn2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000016956696 569268442 /nfs/dbraw/zinc/26/84/42/569268442.db2.gz UDSNPDRITUGCKL-HXUWFJFHSA-N -1 1 418.453 2.016 50 0 biogenic HEAAMM Cc1ccc(O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1 ZINC000008705855 571103597 /nfs/dbraw/zinc/10/35/97/571103597.db2.gz WLGJVOFQASVDDJ-OAHLLOKOSA-N -1 1 420.487 2.128 50 0 HEAAMM Cc1ccc2c([O-])c(C(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cnc2n1 ZINC000040122817 571178511 /nfs/dbraw/zinc/17/85/11/571178511.db2.gz GZXYVYDSGRQFMN-UHFFFAOYSA-N -1 1 404.470 2.400 50 0 HEAAMM Cc1ccc2c(n1)[n-]cc(C(=O)N1CCC(C(=O)NCc3ccccc3)CC1)c2=O ZINC000040122817 571178512 /nfs/dbraw/zinc/17/85/12/571178512.db2.gz GZXYVYDSGRQFMN-UHFFFAOYSA-N -1 1 404.470 2.400 50 0 HEAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Cn2ccccc2=O)cc1 ZINC000040135019 571187919 /nfs/dbraw/zinc/18/79/19/571187919.db2.gz ZZOWGQGFPFJAEG-UHFFFAOYSA-N -1 1 414.439 2.404 50 0 HEAAMM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnns1 ZINC000040151809 571199481 /nfs/dbraw/zinc/19/94/81/571199481.db2.gz GBEFERJQGKLSQZ-UHFFFAOYSA-N -1 1 418.456 2.362 50 0 HEAAMM Cc1cc(NC(=O)C(=O)NCc2ccc(F)cc2)n(-c2nc(C(C)C)cc(=O)[n-]2)n1 ZINC000009038470 571214260 /nfs/dbraw/zinc/21/42/60/571214260.db2.gz UCOMCMHBUBWZIQ-UHFFFAOYSA-N -1 1 412.425 2.194 50 0 HEAAMM O=c1[n-]c(CNc2cccc(Cl)c2)nn1Cc1nnnn1-c1ccc(F)cc1 ZINC000071279288 571290351 /nfs/dbraw/zinc/29/03/51/571290351.db2.gz JUOOOIYOZFPFBP-UHFFFAOYSA-N -1 1 400.805 2.000 50 0 HEAAMM O=C(Nc1ccccc1)[C@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000008017889 132326969 /nfs/dbraw/zinc/32/69/69/132326969.db2.gz KAPHALFTCFQPIA-KRWDZBQOSA-N -1 1 415.453 2.397 50 0 HEAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc21 ZINC000009153228 132336581 /nfs/dbraw/zinc/33/65/81/132336581.db2.gz WUOWWQNIICWRPE-UHFFFAOYSA-N -1 1 422.484 2.108 50 0 HEAAMM CCOC(=O)Cc1sc(NC(=O)CSc2nc(C)c(CC)c(=O)[n-]2)nc1C ZINC000004594007 558831858 /nfs/dbraw/zinc/83/18/58/558831858.db2.gz ORTRZDZNTFJNFH-UHFFFAOYSA-N -1 1 410.521 2.242 50 0 HEAAMM COc1cccc([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)c1 ZINC000023108038 559010821 /nfs/dbraw/zinc/01/08/21/559010821.db2.gz BOFFJPBCUVPHJD-GOSISDBHSA-N -1 1 412.458 2.325 50 0 HEAAMM Nc1nc(SCC(=O)Nc2cccc(F)c2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000005078254 559241970 /nfs/dbraw/zinc/24/19/70/559241970.db2.gz NMTRLSCRVNWLDE-UHFFFAOYSA-N -1 1 413.434 2.474 50 0 HEAAMM COc1ccc(N2C[C@@H]([N-]S(=O)(=O)c3cc(F)ccc3F)CC2=O)cc1OC ZINC000005222329 560545250 /nfs/dbraw/zinc/54/52/50/560545250.db2.gz WWIVUFWNQCMJES-LBPRGKRZSA-N -1 1 412.414 2.066 50 0 HEAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3[O-])=NN2)cc1 ZINC000101762952 560800876 /nfs/dbraw/zinc/80/08/76/560800876.db2.gz VZRWHYCLDUUEMP-KRWDZBQOSA-N -1 1 406.442 2.296 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3)C2)c1=O ZINC000101764836 560801243 /nfs/dbraw/zinc/80/12/43/560801243.db2.gz LLAKEIBFNVSRGN-MRXNPFEDSA-N -1 1 414.462 2.139 50 0 HEAAMM CSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046073742 568426612 /nfs/dbraw/zinc/42/66/12/568426612.db2.gz FPCODDXBSPYECS-SECBINFHSA-N -1 1 409.265 2.319 50 0 HEAAMM O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)N1CCN(c2ncnc3nc[nH]c32)CC1 ZINC000031809071 568505446 /nfs/dbraw/zinc/50/54/46/568505446.db2.gz IGNDBVGYNQOARC-INIZCTEOSA-N -1 1 411.853 2.436 50 0 HEAAMM CCCc1nc2[n-]cnn2c(=O)c1NC(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000033048574 568510826 /nfs/dbraw/zinc/51/08/26/568510826.db2.gz SHAZAYLTWPNDMA-UHFFFAOYSA-N -1 1 402.411 2.452 50 0 HEAAMM NS(=O)(=O)Cc1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000012560609 568858337 /nfs/dbraw/zinc/85/83/37/568858337.db2.gz ZJYNTGOQOKXEHN-UHFFFAOYSA-N -1 1 405.295 2.038 50 0 HEAAMM COC(=O)[C@]([N-]C(=O)C(F)(F)F)(Nc1cc(OC)ccc1OC)C(F)(F)F ZINC000003622643 568864356 /nfs/dbraw/zinc/86/43/56/568864356.db2.gz CGILOFDIAOOJKM-GFCCVEGCSA-N -1 1 404.263 2.226 50 0 HEAAMM Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000058014849 568876157 /nfs/dbraw/zinc/87/61/57/568876157.db2.gz WXOXNCPTDBOYOP-UHFFFAOYSA-N -1 1 417.513 2.417 50 0 HEAAMM COc1cc([N-]S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1OC ZINC000015677154 568965197 /nfs/dbraw/zinc/96/51/97/568965197.db2.gz SQKTULFJAKAJMY-UHFFFAOYSA-N -1 1 408.432 2.153 50 0 HEAAMM Cc1ccc(N2CCCS2(=O)=O)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000015780551 569002244 /nfs/dbraw/zinc/00/22/44/569002244.db2.gz BIZLWIRVUGDWHX-UHFFFAOYSA-N -1 1 424.500 2.107 50 0 HEAAMM COc1cc([N-]S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)n3C)cc(OC)c1OC ZINC000064775619 569093626 /nfs/dbraw/zinc/09/36/26/569093626.db2.gz REQKNTVTGBEACX-UHFFFAOYSA-N -1 1 421.475 2.012 50 0 HEAAMM COC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)cc2oc1=O ZINC000064818726 569101403 /nfs/dbraw/zinc/10/14/03/569101403.db2.gz HYSMBQXMTTXSHQ-UHFFFAOYSA-N -1 1 404.444 2.494 50 0 HEAAMM Cc1c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc(C(=O)N2CCCCC2)n1C ZINC000064922266 569122213 /nfs/dbraw/zinc/12/22/13/569122213.db2.gz DFFDOLOGHFRDJW-UHFFFAOYSA-N -1 1 405.476 2.489 50 0 HEAAMM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4cccc(F)c4)cc3oc2=O)no1 ZINC000064946836 569128525 /nfs/dbraw/zinc/12/85/25/569128525.db2.gz YJUNHYGMPXYKQX-UHFFFAOYSA-N -1 1 404.379 2.274 50 0 HEAAMM COc1ccc(OC)c([C@H]2c3[nH]cnc3CCN2C(=O)N[C@H](C(=O)[O-])C(C)C)c1 ZINC000036369911 569153807 /nfs/dbraw/zinc/15/38/07/569153807.db2.gz PFJIICOIIFTXSU-WMZOPIPTSA-N -1 1 402.451 2.193 50 0 biogenic HEAAMM COc1cccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCOCC4)c3c2)c1 ZINC000065115387 569179380 /nfs/dbraw/zinc/17/93/80/569179380.db2.gz GVAGAGNWARRAEM-UHFFFAOYSA-N -1 1 417.443 2.110 50 0 HEAAMM COc1ccc(OC)c(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[n-]3)c2C)c1 ZINC000016849605 569265694 /nfs/dbraw/zinc/26/56/94/569265694.db2.gz IUAYOPPGOIZLNT-UHFFFAOYSA-N -1 1 411.462 2.469 50 0 HEAAMM COc1ccc(CNC(=O)CCc2c(C)nn(-c3nc(C)c(C)c(=O)[n-]3)c2C)cc1 ZINC000016981055 569270256 /nfs/dbraw/zinc/27/02/56/569270256.db2.gz NGCILWJRTSCGTK-UHFFFAOYSA-N -1 1 409.490 2.447 50 0 HEAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n1 ZINC000009037679 571214057 /nfs/dbraw/zinc/21/40/57/571214057.db2.gz ZVOVIBLMSHFQGQ-IUODEOHRSA-N -1 1 414.510 2.096 50 0 HEAAMM COc1cccc(-n2c([O-])c([C@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)c1 ZINC000009348202 571250335 /nfs/dbraw/zinc/25/03/35/571250335.db2.gz NCDUTPBHGOQXTD-FQEVSTJZSA-N -1 1 418.453 2.299 50 0 biogenic HEAAMM O=S(=O)([N-]C[C@H](c1ccc(F)cc1)N1CCOCC1)c1cc(F)ccc1F ZINC000023977797 527227021 /nfs/dbraw/zinc/22/70/21/527227021.db2.gz WNFFWAJSQYNZFB-QGZVFWFLSA-N -1 1 400.422 2.456 50 0 HEAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O ZINC000001428447 557262049 /nfs/dbraw/zinc/26/20/49/557262049.db2.gz FEQDIMVDNRUXPJ-UHFFFAOYSA-N -1 1 417.487 2.221 50 0 HEAAMM Nc1nc(SCC(=O)Nc2cccc(F)c2)[n-]c(=O)c1NC(=O)c1ccco1 ZINC000002712504 557746397 /nfs/dbraw/zinc/74/63/97/557746397.db2.gz VUCLUIUICIMGHC-UHFFFAOYSA-N -1 1 403.395 2.067 50 0 HEAAMM Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc(N3CCCC3=O)cc1)n(C)c(=O)n2C ZINC000021042505 558430359 /nfs/dbraw/zinc/43/03/59/558430359.db2.gz HLWHFSVUANVZPJ-UHFFFAOYSA-N -1 1 414.487 2.113 50 0 HEAAMM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(N2c3ccccc3C[C@@H]2C)n1 ZINC000036235533 558798303 /nfs/dbraw/zinc/79/83/03/558798303.db2.gz WDUMKMAFKUVUPP-AWEZNQCLSA-N -1 1 404.474 2.455 50 0 HEAAMM CCN(CC)C(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000004687635 558898343 /nfs/dbraw/zinc/89/83/43/558898343.db2.gz NCXHXRPJJRLRBJ-UHFFFAOYSA-N -1 1 405.520 2.431 50 0 HEAAMM CCN1C[C@H](CN(C)C(=O)c2ccc(S(=O)(=O)[N-]C3CC3)o2)Oc2ccccc21 ZINC000058297111 558917130 /nfs/dbraw/zinc/91/71/30/558917130.db2.gz GJGIVDASKCVGSV-HNNXBMFYSA-N -1 1 419.503 2.080 50 0 HEAAMM COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205960404 559187055 /nfs/dbraw/zinc/18/70/55/559187055.db2.gz HWVSANJHRMJNNL-ZDUSSCGKSA-N -1 1 402.790 2.447 50 0 HEAAMM CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1[O-] ZINC000005119752 559247548 /nfs/dbraw/zinc/24/75/48/559247548.db2.gz TUUCLBVYNIBPJK-SFHVURJKSA-N -1 1 411.845 2.379 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCCN(C=O)CC3)c2)cc1 ZINC000253420547 559280486 /nfs/dbraw/zinc/28/04/86/559280486.db2.gz CANXIPKFWJHAQL-UHFFFAOYSA-N -1 1 401.488 2.100 50 0 HEAAMM CCOC(=O)NC(=S)[N-]c1cc2nc[nH]c2cc1NC(=S)NC(=O)OCC ZINC000019912354 560872518 /nfs/dbraw/zinc/87/25/18/560872518.db2.gz RGGVOUPAZXEYMM-UHFFFAOYSA-N -1 1 410.481 2.449 50 0 HEAAMM CCc1nn(C)c(CC)c1S(=O)(=O)[N-][C@@H](c1c(C)nn(C)c1C)C(F)(F)F ZINC000095435973 568609692 /nfs/dbraw/zinc/60/96/92/568609692.db2.gz YZSOGLREDWNUND-HNNXBMFYSA-N -1 1 407.462 2.477 50 0 HEAAMM CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000005979744 568833858 /nfs/dbraw/zinc/83/38/58/568833858.db2.gz OKLJXASJZKZDGA-UHFFFAOYSA-N -1 1 417.487 2.402 50 0 HEAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1 ZINC000012520853 568841487 /nfs/dbraw/zinc/84/14/87/568841487.db2.gz HZEVGDQYPFDVAG-UHFFFAOYSA-N -1 1 417.531 2.248 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)NC3CC3)c2)c1 ZINC000012548519 568851708 /nfs/dbraw/zinc/85/17/08/568851708.db2.gz JYAHJGORLMRNBA-UHFFFAOYSA-N -1 1 401.488 2.146 50 0 HEAAMM C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cc(Br)ccc2[O-])CC1 ZINC000031208709 568918980 /nfs/dbraw/zinc/91/89/80/568918980.db2.gz HWKWEBWMZWRPIC-AWEZNQCLSA-N -1 1 424.339 2.314 50 0 HEAAMM C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cc(Br)ccc2[O-])CC1 ZINC000031208704 568919117 /nfs/dbraw/zinc/91/91/17/568919117.db2.gz HWKWEBWMZWRPIC-CQSZACIVSA-N -1 1 424.339 2.314 50 0 HEAAMM CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)cc1 ZINC000007990033 568966606 /nfs/dbraw/zinc/96/66/06/568966606.db2.gz OGTCVEINBLOSMM-UHFFFAOYSA-N -1 1 415.515 2.402 50 0 HEAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc21 ZINC000015682437 568968651 /nfs/dbraw/zinc/96/86/51/568968651.db2.gz SATVSANUOAZTGR-UHFFFAOYSA-N -1 1 406.485 2.408 50 0 HEAAMM COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1 ZINC000017044051 569030483 /nfs/dbraw/zinc/03/04/83/569030483.db2.gz XGMSQGKASJXCND-XXBNENTESA-N -1 1 420.469 2.481 50 0 HEAAMM O=C(c1nnc(-c2cc(S(=O)(=O)[N-]c3cc(F)ccc3F)c[nH]2)o1)N1CCCC1 ZINC000035526469 569043807 /nfs/dbraw/zinc/04/38/07/569043807.db2.gz GPZUSHPUGRORPO-UHFFFAOYSA-N -1 1 423.401 2.380 50 0 HEAAMM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc32)no1 ZINC000064450620 569062589 /nfs/dbraw/zinc/06/25/89/569062589.db2.gz HINYIYGEOUAIHY-UHFFFAOYSA-N -1 1 400.416 2.104 50 0 HEAAMM Cc1cc2c(cc1S(=O)(=O)[N-]c1cccc(Cl)c1C)n(C)c(=O)c(=O)n2C ZINC000006938819 569185314 /nfs/dbraw/zinc/18/53/14/569185314.db2.gz ONCGOIIECBURFB-UHFFFAOYSA-N -1 1 407.879 2.308 50 0 HEAAMM CC(=O)N1CCc2cc(C(=O)N[C@H](c3nn[n-]n3)c3ccc(Cl)c(F)c3)ccc21 ZINC000170597620 569242211 /nfs/dbraw/zinc/24/22/11/569242211.db2.gz FZEGUOUDPHREHP-KRWDZBQOSA-N -1 1 414.828 2.421 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCCc3nnc(N)o3)cc2)cc1C ZINC000170607760 569244706 /nfs/dbraw/zinc/24/47/06/569244706.db2.gz SKOGXMQSFUCWER-UHFFFAOYSA-N -1 1 415.475 2.042 50 0 HEAAMM Cc1nn(-c2nc(C)cc(=O)[n-]2)c(C)c1CCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000016849607 569265639 /nfs/dbraw/zinc/26/56/39/569265639.db2.gz JFCFVLDWUFZLSH-UHFFFAOYSA-N -1 1 409.446 2.223 50 0 HEAAMM Cc1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000007709305 569301764 /nfs/dbraw/zinc/30/17/64/569301764.db2.gz MLCBASBQLZUZMA-UHFFFAOYSA-N -1 1 405.295 2.206 50 0 HEAAMM NC(=O)c1ccc(/N=c2\oc3cc([O-])ccc3cc2C(=O)NC[C@H]2CCCO2)cc1 ZINC000067298552 571072664 /nfs/dbraw/zinc/07/26/64/571072664.db2.gz RSKOVGZJRJJVNY-JUZPYSENSA-N -1 1 407.426 2.379 50 0 HEAAMM CCOc1ccc(CCNC(=O)CCc2c(C)nc3[n-]cnn3c2=O)cc1OCC ZINC000009610374 571273517 /nfs/dbraw/zinc/27/35/17/571273517.db2.gz VXVAOJWARPEDOJ-UHFFFAOYSA-N -1 1 413.478 2.227 50 0 HEAAMM CN(CC(=O)OCc1cc(=O)oc2cc([O-])ccc12)S(=O)(=O)c1ccc(F)cc1 ZINC000010239411 571297830 /nfs/dbraw/zinc/29/78/30/571297830.db2.gz HJWZYSXTOWCQFR-UHFFFAOYSA-N -1 1 421.402 2.002 50 0 HEAAMM O=C1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc3c2N1CCC3 ZINC000004270500 132274260 /nfs/dbraw/zinc/27/42/60/132274260.db2.gz DDWZUJQPKRWRDB-UHFFFAOYSA-N -1 1 400.456 2.484 50 0 HEAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1 ZINC000006778699 132315711 /nfs/dbraw/zinc/31/57/11/132315711.db2.gz OZOUNUIYVKKDLG-UHFFFAOYSA-N -1 1 404.444 2.409 50 0 HEAAMM O=C1CNC(=O)N1c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000032598940 527012207 /nfs/dbraw/zinc/01/22/07/527012207.db2.gz FKRMJMPGKFHUSS-UHFFFAOYSA-N -1 1 410.249 2.306 50 0 HEAAMM O=c1[n-]c(CNc2ccc(Cl)cc2)nn1Cc1nnnn1-c1ccc(F)cc1 ZINC000044922157 527438765 /nfs/dbraw/zinc/43/87/65/527438765.db2.gz AXASAUJJVUATJK-UHFFFAOYSA-N -1 1 400.805 2.000 50 0 HEAAMM CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(N)cc(=O)[n-]1)CCCC2 ZINC000002088917 557312241 /nfs/dbraw/zinc/31/22/41/557312241.db2.gz QQVMANGTJBOFSL-UHFFFAOYSA-N -1 1 408.505 2.200 50 0 HEAAMM O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000006664241 557712953 /nfs/dbraw/zinc/71/29/53/557712953.db2.gz UCTABLVRAKRRDT-LHBDJYESSA-N -1 1 413.433 2.298 50 0 HEAAMM O=C(CCc1n[nH]c(=S)[n-]c1=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000010778865 558446266 /nfs/dbraw/zinc/44/62/66/558446266.db2.gz IPINZDDZANLZGO-UHFFFAOYSA-N -1 1 416.503 2.159 50 0 HEAAMM COc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3C)cc1[N-]S(C)(=O)=O ZINC000025599963 558645367 /nfs/dbraw/zinc/64/53/67/558645367.db2.gz KNZIYYPAGUQICH-UHFFFAOYSA-N -1 1 403.464 2.218 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1 ZINC000015911252 558761718 /nfs/dbraw/zinc/76/17/18/558761718.db2.gz WGCRADWTLXPWFV-UHFFFAOYSA-N -1 1 413.503 2.251 50 0 HEAAMM O=C(NCCCN1CCOCC1)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000017171373 558824657 /nfs/dbraw/zinc/82/46/57/558824657.db2.gz IPGUYZHEWNZWBX-UHFFFAOYSA-N -1 1 421.494 2.079 50 0 HEAAMM CCN(CC)C(=O)Cc1ccc([N-]S(=O)(=O)c2cnc3c(c2)c(C)nn3C)cc1 ZINC000060353835 558868052 /nfs/dbraw/zinc/86/80/52/558868052.db2.gz NOLYZDUUAQVTIU-UHFFFAOYSA-N -1 1 415.519 2.488 50 0 HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CC=C(c2ccccc2)CC1 ZINC000011240189 558989085 /nfs/dbraw/zinc/98/90/85/558989085.db2.gz XHJBBBSHRPKFMN-UHFFFAOYSA-N -1 1 408.502 2.163 50 0 HEAAMM COc1cccc([C@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)c1 ZINC000023108040 559010854 /nfs/dbraw/zinc/01/08/54/559010854.db2.gz BOFFJPBCUVPHJD-SFHVURJKSA-N -1 1 412.458 2.325 50 0 HEAAMM O=C([O-])COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2O)cc1 ZINC000072301033 559120864 /nfs/dbraw/zinc/12/08/64/559120864.db2.gz YBKXDAUFOKKADD-UHFFFAOYSA-N -1 1 402.222 2.419 50 0 HEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)cc2n(C)c(=O)c1=O ZINC000004885246 559196847 /nfs/dbraw/zinc/19/68/47/559196847.db2.gz ALLUHPFQMRETHK-UHFFFAOYSA-N -1 1 413.377 2.057 50 0 HEAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 ZINC000011858301 559263150 /nfs/dbraw/zinc/26/31/50/559263150.db2.gz OKDHRUKEDVOTTC-UHFFFAOYSA-N -1 1 422.484 2.065 50 0 HEAAMM NC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(=O)[n-]1)CCCC3)CCCC2 ZINC000011905516 559266384 /nfs/dbraw/zinc/26/63/84/559266384.db2.gz RXSVBENRVOKYOZ-UHFFFAOYSA-N -1 1 418.544 2.419 50 0 HEAAMM Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1 ZINC000061721758 560537972 /nfs/dbraw/zinc/53/79/72/560537972.db2.gz OTCCTZPKIMYMOB-MRXNPFEDSA-N -1 1 418.469 2.278 50 0 HEAAMM COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000101174769 560787997 /nfs/dbraw/zinc/78/79/97/560787997.db2.gz NENBHCDKYAJCPI-WCABBAIRSA-N -1 1 410.860 2.010 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101456326 560795587 /nfs/dbraw/zinc/79/55/87/560795587.db2.gz TYQHMFIKIMCMHJ-KRWDZBQOSA-N -1 1 414.462 2.139 50 0 HEAAMM COc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])=NN1 ZINC000101763029 560800811 /nfs/dbraw/zinc/80/08/11/560800811.db2.gz QYWGUNIATTXNSA-INIZCTEOSA-N -1 1 406.442 2.296 50 0 HEAAMM COc1ccc(CC(=O)Nc2cc(C3CC3)nn2-c2nc(C)cc(=O)[n-]2)cc1OC ZINC000012123491 560889435 /nfs/dbraw/zinc/88/94/35/560889435.db2.gz GFLUEDQUCMNXMW-UHFFFAOYSA-N -1 1 409.446 2.340 50 0 HEAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000012200260 560891631 /nfs/dbraw/zinc/89/16/31/560891631.db2.gz YGNDMYUFYCUXLH-UHFFFAOYSA-N -1 1 402.428 2.318 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 ZINC000000691977 568462050 /nfs/dbraw/zinc/46/20/50/568462050.db2.gz ZULVZDBRHBQOIV-MRXNPFEDSA-N -1 1 410.517 2.253 50 0 HEAAMM COc1ccc([O-])c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3Cc2ccccc2)c1 ZINC000003324004 568880865 /nfs/dbraw/zinc/88/08/65/568880865.db2.gz VRXPBSGGJBDQFA-UHFFFAOYSA-N -1 1 417.421 2.089 50 0 HEAAMM COc1ccc(Cc2[n-][nH]c(=O)c2[C@@H](CC(N)=O)c2ccc(OC)c(OC)c2)cc1 ZINC000263587860 568883261 /nfs/dbraw/zinc/88/32/61/568883261.db2.gz MBPHWRVENOFVRI-INIZCTEOSA-N -1 1 411.458 2.327 50 0 HEAAMM COc1ccccc1-n1c([O-])c([C@@H]2c3[nH]c4ccccc4c3CCN2C)c(=O)[nH]c1=O ZINC000003985167 568931309 /nfs/dbraw/zinc/93/13/09/568931309.db2.gz OUQZQSNNIGHABI-HXUWFJFHSA-N -1 1 418.453 2.299 50 0 biogenic HEAAMM CCCN1C[C@@H]([N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)o2)CC1=O ZINC000670461845 568953249 /nfs/dbraw/zinc/95/32/49/568953249.db2.gz MZLKPRYMHNHNFR-VIFPVBQESA-N -1 1 407.370 2.243 50 0 HEAAMM O=C(CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)N1CCCC1 ZINC000008036086 568969727 /nfs/dbraw/zinc/96/97/27/568969727.db2.gz OLUKBTMUJXMUDO-UHFFFAOYSA-N -1 1 419.478 2.369 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1S(N)(=O)=O ZINC000008111205 568974125 /nfs/dbraw/zinc/97/41/25/568974125.db2.gz MHNSGHUXMCPBOS-UHFFFAOYSA-N -1 1 410.395 2.342 50 0 HEAAMM O=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000012909583 569021440 /nfs/dbraw/zinc/02/14/40/569021440.db2.gz IIEXVUZAXMLWKF-PBWFPOADSA-N -1 1 409.385 2.483 50 0 HEAAMM O=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21)N1CCC1 ZINC000013012131 569050532 /nfs/dbraw/zinc/05/05/32/569050532.db2.gz OPEUHOCDUPEXSK-UHFFFAOYSA-N -1 1 401.419 2.314 50 0 HEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)[C@@H]1CCCC(=O)N1C2 ZINC000524731865 569212430 /nfs/dbraw/zinc/21/24/30/569212430.db2.gz MWLGXSSWMDPVSF-VCBZYWHSSA-N -1 1 410.470 2.209 50 0 HEAAMM CS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3cccc(F)c3)c2)nn1 ZINC000007428093 569238529 /nfs/dbraw/zinc/23/85/29/569238529.db2.gz BZRHJWLWFXKMAN-UHFFFAOYSA-N -1 1 407.448 2.487 50 0 HEAAMM Cc1nn(-c2nc(C)cc(=O)[n-]2)c(C)c1CCC(=O)NCc1c(F)cccc1F ZINC000016849713 569265644 /nfs/dbraw/zinc/26/56/44/569265644.db2.gz GYRLYRGJRVUCMX-UHFFFAOYSA-N -1 1 401.417 2.408 50 0 HEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2ccc(F)cc2)c1=O ZINC000002130323 569287233 /nfs/dbraw/zinc/28/72/33/569287233.db2.gz ZJAOOEFPTNWAPN-LJQANCHMSA-N -1 1 422.416 2.096 50 0 biogenic HEAAMM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(Nc2nc3ccccc3o2)n1 ZINC000039383621 571131710 /nfs/dbraw/zinc/13/17/10/571131710.db2.gz DZNSMOOJFAXKGY-UHFFFAOYSA-N -1 1 405.418 2.257 50 0 HEAAMM COc1ccccc1N1CCN(C(=O)Cc2c(C)nc(-c3cccnc3)[n-]c2=O)CC1 ZINC000040116287 571173931 /nfs/dbraw/zinc/17/39/31/571173931.db2.gz XNUHCIUWQFBMIF-UHFFFAOYSA-N -1 1 419.485 2.040 50 0 HEAAMM Cc1nn(C)c(C(=O)[N-]n2c(C)nc3sc4c(c3c2=O)CCC4)c1Br ZINC000002774962 557760619 /nfs/dbraw/zinc/76/06/19/557760619.db2.gz VTBVNEHOLPQLQY-UHFFFAOYSA-N -1 1 422.308 2.443 50 0 HEAAMM O=C([O-])[C@H](c1c[nH]c2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000020718410 558402098 /nfs/dbraw/zinc/40/20/98/558402098.db2.gz OWGBLTNCEMEGCT-RTWAWAEBSA-N -1 1 421.453 2.278 50 0 HEAAMM NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nccc(=O)[n-]2)c2ccccc2)cc1 ZINC000013845302 558597726 /nfs/dbraw/zinc/59/77/26/558597726.db2.gz LETHBODJWFOUNC-MRXNPFEDSA-N -1 1 416.484 2.302 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)n1 ZINC000016680336 558799258 /nfs/dbraw/zinc/79/92/58/558799258.db2.gz SEZCNNVGSGPDKX-UHFFFAOYSA-N -1 1 421.544 2.410 50 0 HEAAMM Cc1ccc(-c2cnoc2NC(=O)CSc2nc(C)c(CCO)c(=O)[n-]2)cc1 ZINC000032984874 558805540 /nfs/dbraw/zinc/80/55/40/558805540.db2.gz SCGANCOQQFDUKQ-UHFFFAOYSA-N -1 1 400.460 2.307 50 0 HEAAMM O=C(CSc1nc(CC(=O)NC2CC2)cc(=O)[n-]1)NCc1ccccc1Cl ZINC000023145271 559021206 /nfs/dbraw/zinc/02/12/06/559021206.db2.gz LCUOWGQYTGZYOK-UHFFFAOYSA-N -1 1 406.895 2.065 50 0 HEAAMM COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000205946113 559177745 /nfs/dbraw/zinc/17/77/45/559177745.db2.gz HODLOQKHHTWZEU-LBPRGKRZSA-N -1 1 404.806 2.463 50 0 HEAAMM Cc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000005140838 559251617 /nfs/dbraw/zinc/25/16/17/559251617.db2.gz YDMLXUKZGQHXOE-UHFFFAOYSA-N -1 1 405.295 2.206 50 0 HEAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000100792119 559267322 /nfs/dbraw/zinc/26/73/22/559267322.db2.gz NOCKKTWDROTOSL-CVEARBPZSA-N -1 1 410.382 2.123 50 0 biogenic HEAAMM Cc1cc(=O)[n-]c(-n2nc(-c3ccco3)cc2NC(=O)[C@@H]2COc3ccccc3O2)n1 ZINC000012006579 559270992 /nfs/dbraw/zinc/27/09/92/559270992.db2.gz IBDABFSSMUOOOJ-KRWDZBQOSA-N -1 1 419.397 2.303 50 0 HEAAMM CN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@H]32)C1=O ZINC000248058692 559275216 /nfs/dbraw/zinc/27/52/16/559275216.db2.gz TXSPIEJPECODMB-PGRDOPGGSA-N -1 1 424.888 2.286 50 0 HEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(C)s3)C2)c1=O ZINC000101764929 560799568 /nfs/dbraw/zinc/79/95/68/560799568.db2.gz ZERGBUUGCGSYBO-CYBMUJFWSA-N -1 1 404.492 2.500 50 0 HEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c(OC)c1 ZINC000101762105 560800503 /nfs/dbraw/zinc/80/05/03/560800503.db2.gz NRISOTPZGHWVLW-OAHLLOKOSA-N -1 1 414.462 2.203 50 0 HEAAMM COc1ccccc1OCC(=O)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[n-]1)CCC2 ZINC000012129660 560889882 /nfs/dbraw/zinc/88/98/82/560889882.db2.gz UQKCDFDTYJUZJZ-UHFFFAOYSA-N -1 1 421.457 2.348 50 0 HEAAMM COC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)NC3CC3)cc2)cc1 ZINC000096103590 568691914 /nfs/dbraw/zinc/69/19/14/568691914.db2.gz UNVWGCPRJYIJFJ-UHFFFAOYSA-N -1 1 403.460 2.487 50 0 HEAAMM Cn1c(SC[C@@H]2[N-]S(=O)(=O)N=C3CCCCCN32)nnc1-c1ccccc1 ZINC000002655141 568797473 /nfs/dbraw/zinc/79/74/73/568797473.db2.gz CKEFNBPHXJEXEW-OAHLLOKOSA-N -1 1 406.537 2.023 50 0 HEAAMM O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)[N-]C(=O)c1ccccc1 ZINC000005991458 568834601 /nfs/dbraw/zinc/83/46/01/568834601.db2.gz ASSPXRODTXSEKX-UHFFFAOYSA-N -1 1 409.225 2.223 50 0 HEAAMM O=C(NCCCN1CCCC1=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000012535926 568845414 /nfs/dbraw/zinc/84/54/14/568845414.db2.gz JOBBSOPHFPVPDH-UHFFFAOYSA-N -1 1 401.488 2.230 50 0 HEAAMM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])[nH]c(=O)n(Cc2ccccc2)c1=O ZINC000003985160 568931219 /nfs/dbraw/zinc/93/12/19/568931219.db2.gz NGKSGHOITBEMOT-FQEVSTJZSA-N -1 1 402.454 2.349 50 0 biogenic HEAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N1CCC[C@H](C(N)=O)C1 ZINC000007990742 568967032 /nfs/dbraw/zinc/96/70/32/568967032.db2.gz ZFDYYIYKCPOSSL-AWEZNQCLSA-N -1 1 419.478 2.272 50 0 HEAAMM CCN(CC[NH+](C)C)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-] ZINC000035397479 569034924 /nfs/dbraw/zinc/03/49/24/569034924.db2.gz DFWHOTKDEITAII-UHFFFAOYSA-N -1 1 424.498 2.416 50 0 HEAAMM Cc1c(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc(C(=O)N2CCCC2)n1C ZINC000064922142 569122197 /nfs/dbraw/zinc/12/21/97/569122197.db2.gz JXFBHZFJCVEIJN-UHFFFAOYSA-N -1 1 405.476 2.142 50 0 HEAAMM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3oc2=O)no1 ZINC000064946843 569128509 /nfs/dbraw/zinc/12/85/09/569128509.db2.gz KGCBVNUXEWTMSI-UHFFFAOYSA-N -1 1 400.416 2.443 50 0 HEAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C)n2)c1 ZINC000064946826 569128579 /nfs/dbraw/zinc/12/85/79/569128579.db2.gz ROSDRFGHRQWKIU-UHFFFAOYSA-N -1 1 416.415 2.144 50 0 HEAAMM CCSc1nnc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[n-]3)c2C)s1 ZINC000016849709 569265629 /nfs/dbraw/zinc/26/56/29/569265629.db2.gz BOYMJNCLRNKJSA-UHFFFAOYSA-N -1 1 419.536 2.416 50 0 HEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2F)c1=O ZINC000002131088 569287211 /nfs/dbraw/zinc/28/72/11/569287211.db2.gz GELXPOOMVRUBOO-IBGZPJMESA-N -1 1 422.416 2.096 50 0 biogenic HEAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c([O-])[nH]c(=O)n([C@H](C)c2ccccc2)c1=O ZINC000009130098 571227516 /nfs/dbraw/zinc/22/75/16/571227516.db2.gz LGLPYAVKDHVDSW-DIFFPNOSSA-N -1 1 424.409 2.129 50 0 HEAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCCCC1 ZINC000009367491 571252311 /nfs/dbraw/zinc/25/23/11/571252311.db2.gz QWPYUBGYLAYNQJ-UHFFFAOYSA-N -1 1 400.460 2.283 50 0 HEAAMM CSc1nc(C)c(CCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c(=O)[n-]1 ZINC000032888993 526211052 /nfs/dbraw/zinc/21/10/52/526211052.db2.gz VMUGAHDQOAGODN-UHFFFAOYSA-N -1 1 411.491 2.360 50 0 HEAAMM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1Cl ZINC000000810026 557087618 /nfs/dbraw/zinc/08/76/18/557087618.db2.gz NOGYZJNQIMELLM-UHFFFAOYSA-N -1 1 413.835 2.464 50 0 HEAAMM O=S(=O)([N-]c1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(Cl)cc1 ZINC000004334630 557543009 /nfs/dbraw/zinc/54/30/09/557543009.db2.gz LILVQESGSPGQMQ-UHFFFAOYSA-N -1 1 414.936 2.371 50 0 HEAAMM COc1ccc(CCNC(=O)CSc2nc3c(c(=O)[n-]2)CCCC3)cc1OC ZINC000008844255 557811748 /nfs/dbraw/zinc/81/17/48/557811748.db2.gz OWWSLKLVWQNQBU-UHFFFAOYSA-N -1 1 403.504 2.117 50 0 HEAAMM CCONC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000012973661 558490236 /nfs/dbraw/zinc/49/02/36/558490236.db2.gz KNEDIROAUMVBJZ-UHFFFAOYSA-N -1 1 405.407 2.149 50 0 HEAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(-n2cnnc2SC)c1 ZINC000023151885 558538985 /nfs/dbraw/zinc/53/89/85/558538985.db2.gz ZKISNUZDYGLNGZ-UHFFFAOYSA-N -1 1 420.472 2.497 50 0 HEAAMM COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)c1 ZINC000058166944 558907091 /nfs/dbraw/zinc/90/70/91/558907091.db2.gz DWYYGXLCWOZWQD-BQYQJAHWSA-N -1 1 421.427 2.389 50 0 HEAAMM O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2-n2cc(Br)cn2)c[nH]1 ZINC000072071343 558935111 /nfs/dbraw/zinc/93/51/11/558935111.db2.gz HHJBCLLTAZCONR-UHFFFAOYSA-N -1 1 411.237 2.462 50 0 HEAAMM COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000205951046 559186816 /nfs/dbraw/zinc/18/68/16/559186816.db2.gz XECNHGKDQPBRNJ-LBPRGKRZSA-N -1 1 404.806 2.463 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1 ZINC000018188213 560781728 /nfs/dbraw/zinc/78/17/28/560781728.db2.gz HZFAOGWYDXRRGE-UHFFFAOYSA-N -1 1 403.504 2.417 50 0 HEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2[O-])C[C@H]1c1cc(OC)ccc1OC ZINC000101765763 560799598 /nfs/dbraw/zinc/79/95/98/560799598.db2.gz YUIUGEKRKCXISY-ZDUSSCGKSA-N -1 1 418.475 2.253 50 0 HEAAMM Cc1cc(=O)[n-]c(-n2nc(C3CC3)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)n1 ZINC000012123638 560889549 /nfs/dbraw/zinc/88/95/49/560889549.db2.gz ATZAPLINURNNFL-UHFFFAOYSA-N -1 1 402.414 2.444 50 0 HEAAMM Cc1nc(-n2nc(C3CC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)[n-]c(=O)c1C ZINC000012127488 560889852 /nfs/dbraw/zinc/88/98/52/560889852.db2.gz WGVLITZSSSGPHT-KRWDZBQOSA-N -1 1 407.430 2.228 50 0 HEAAMM COc1cccc(CSc2nc(CC(=O)Nc3ccccc3C(N)=O)cc(=O)[n-]2)c1 ZINC000023138205 568509182 /nfs/dbraw/zinc/50/91/82/568509182.db2.gz SUIOJQYJFIZCNE-UHFFFAOYSA-N -1 1 424.482 2.351 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1Cl ZINC000020853118 568645243 /nfs/dbraw/zinc/64/52/43/568645243.db2.gz ITFQTPBGOSXGKN-UHFFFAOYSA-N -1 1 423.878 2.008 50 0 HEAAMM CCc1cc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(C)C3)ccc1OCC(=O)OC ZINC000226744200 568823367 /nfs/dbraw/zinc/82/33/67/568823367.db2.gz CDUCZMOPUYEWFR-UHFFFAOYSA-N -1 1 418.471 2.187 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)c1 ZINC000012544918 568850066 /nfs/dbraw/zinc/85/00/66/568850066.db2.gz ZRJPDSNWOOMVTQ-UHFFFAOYSA-N -1 1 417.531 2.248 50 0 HEAAMM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc32)no1 ZINC000064450710 569062594 /nfs/dbraw/zinc/06/25/94/569062594.db2.gz JZUXBYAHSDLKKB-UHFFFAOYSA-N -1 1 414.443 2.358 50 0 HEAAMM COc1ccc(-c2csc3c2[n-]c(N2CCC[C@H](C(N)=O)C2)nc3=O)cc1OC ZINC000064611721 569074459 /nfs/dbraw/zinc/07/44/59/569074459.db2.gz FWXRIMGTMIRWCE-LBPRGKRZSA-N -1 1 414.487 2.371 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(=O)n(C)n3)c2)c1 ZINC000006623505 569075141 /nfs/dbraw/zinc/07/51/41/569075141.db2.gz HXNZJVSMIGWQRG-UHFFFAOYSA-N -1 1 412.471 2.450 50 0 HEAAMM Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1Cl ZINC000006938823 569185370 /nfs/dbraw/zinc/18/53/70/569185370.db2.gz AGUDAVCVDOWJOZ-UHFFFAOYSA-N -1 1 407.879 2.308 50 0 HEAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)c2c(C)[nH]c3ccccc32)n1 ZINC000007419923 569237351 /nfs/dbraw/zinc/23/73/51/569237351.db2.gz KJMJAWHXCCOLSO-UHFFFAOYSA-N -1 1 404.430 2.438 50 0 HEAAMM Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc3c(c(=O)[n-]2)CCC3)n1 ZINC000007423062 569237807 /nfs/dbraw/zinc/23/78/07/569237807.db2.gz CJSLYVFBACAGFJ-UHFFFAOYSA-N -1 1 402.414 2.055 50 0 HEAAMM CS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)nn1 ZINC000007428211 569238578 /nfs/dbraw/zinc/23/85/78/569238578.db2.gz GNARWEHCNWLYIY-UHFFFAOYSA-N -1 1 407.448 2.487 50 0 HEAAMM COC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[n-]3)c2C)cc1 ZINC000016849598 569265679 /nfs/dbraw/zinc/26/56/79/569265679.db2.gz CWNZNYAEHYUCKK-UHFFFAOYSA-N -1 1 409.446 2.239 50 0 HEAAMM O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000002130077 569286454 /nfs/dbraw/zinc/28/64/54/569286454.db2.gz SQJFGFRYTXTCLK-FQEVSTJZSA-N -1 1 420.444 2.340 50 0 biogenic HEAAMM COc1ccc(Cc2[n-][nH]c(=O)c2[C@@H](CC(N)=O)c2ccc(OC)cc2OC)cc1 ZINC000253412856 569389026 /nfs/dbraw/zinc/38/90/26/569389026.db2.gz SGSWJUMNRBBJTI-KRWDZBQOSA-N -1 1 411.458 2.327 50 0 HEAAMM CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[nH]c(=O)n(-c2ccc(C)c(C)c2)c1[O-] ZINC000008914186 571150313 /nfs/dbraw/zinc/15/03/13/571150313.db2.gz NDFYIIARXUWNHJ-FQEVSTJZSA-N -1 1 405.454 2.342 50 0 HEAAMM Cc1cc(NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000009038799 571214485 /nfs/dbraw/zinc/21/44/85/571214485.db2.gz OOCQLAPPZZTZBW-NHYWBVRUSA-N -1 1 414.510 2.150 50 0 HEAAMM COc1ccc(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3cc(F)ccc3F)n2)cc1 ZINC000009661020 571277524 /nfs/dbraw/zinc/27/75/24/571277524.db2.gz YNZCOXDAHHICAO-UHFFFAOYSA-N -1 1 421.425 2.176 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1F ZINC000005136855 132303017 /nfs/dbraw/zinc/30/30/17/132303017.db2.gz VTWBTKOWPXBZSH-UHFFFAOYSA-N -1 1 414.480 2.347 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)n1 ZINC000032747211 521343871 /nfs/dbraw/zinc/34/38/71/521343871.db2.gz RGNCBRDJYCSDKH-UHFFFAOYSA-N -1 1 418.475 2.324 50 0 HEAAMM COCc1nnc([N-]C(=O)c2sc(N(C[C@@H]3CCCO3)C(C)=O)nc2C)s1 ZINC000044901004 523253516 /nfs/dbraw/zinc/25/35/16/523253516.db2.gz NCECBHNVECLXCO-NSHDSACASA-N -1 1 411.509 2.234 50 0 HEAAMM Cc1nnc(NC(=O)CSc2nc(-c3ccccc3C)nc3cc(=O)[n-]n32)s1 ZINC000021911137 526362481 /nfs/dbraw/zinc/36/24/81/526362481.db2.gz MZEUTNZTMICXOC-UHFFFAOYSA-N -1 1 413.488 2.284 50 0 HEAAMM CCOC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000004757049 557594552 /nfs/dbraw/zinc/59/45/52/557594552.db2.gz GSXOJTHXJNBCMD-UHFFFAOYSA-N -1 1 417.487 2.402 50 0 HEAAMM C[C@H](Nc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)C(=O)N1CCNC1=O ZINC000028385301 558699811 /nfs/dbraw/zinc/69/98/11/558699811.db2.gz QPRZYKPSIVXKSI-LBPRGKRZSA-N -1 1 422.894 2.493 50 0 HEAAMM CN(C)c1nc([O-])c(CC(=O)Nc2ccc(I)cc2)s1 ZINC000028757158 558704299 /nfs/dbraw/zinc/70/42/99/558704299.db2.gz WVPZUVQSFQBOHG-SNVBAGLBSA-N -1 1 403.245 2.179 50 0 HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1nc(C(C)(C)C)cs1 ZINC000029077074 558709390 /nfs/dbraw/zinc/70/93/90/558709390.db2.gz LZQUMNBMZGABMB-UHFFFAOYSA-N -1 1 405.524 2.240 50 0 HEAAMM CCOC(=O)CSc1nnc([N-]C(=O)c2nn(-c3ccccc3)nc2C)s1 ZINC000022967820 558760355 /nfs/dbraw/zinc/76/03/55/558760355.db2.gz JAVTTXDJAWEWQU-UHFFFAOYSA-N -1 1 404.477 2.335 50 0 HEAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000100792124 559267271 /nfs/dbraw/zinc/26/72/71/559267271.db2.gz NOCKKTWDROTOSL-JKSUJKDBSA-N -1 1 410.382 2.123 50 0 biogenic HEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccccc3C)c2O)C[C@H]1c1ccccc1 ZINC000101456658 560795513 /nfs/dbraw/zinc/79/55/13/560795513.db2.gz KIMNIPHLMNSKFN-SFHVURJKSA-N -1 1 404.426 2.237 50 0 HEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccccc3C)c2[O-])C[C@H]1c1ccccc1 ZINC000101456658 560795515 /nfs/dbraw/zinc/79/55/15/560795515.db2.gz KIMNIPHLMNSKFN-SFHVURJKSA-N -1 1 404.426 2.237 50 0 HEAAMM COc1ccc(OC)c([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c1 ZINC000101762083 560800388 /nfs/dbraw/zinc/80/03/88/560800388.db2.gz OGJIHIPHVIHYEA-HNNXBMFYSA-N -1 1 414.462 2.203 50 0 HEAAMM CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2[O-])=NN1 ZINC000101762564 560800613 /nfs/dbraw/zinc/80/06/13/560800613.db2.gz KMPKXCMUEPSWAX-KRWDZBQOSA-N -1 1 420.469 2.322 50 0 HEAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2)cc1 ZINC000101763076 560800887 /nfs/dbraw/zinc/80/08/87/560800887.db2.gz CMRXBLJGZMBCIN-HNNXBMFYSA-N -1 1 412.833 2.332 50 0 HEAAMM Cc1nn(CCC(=O)Nn2c(=O)c3ccccc3[n-]c2=S)c(C)c1Br ZINC000102004543 560807307 /nfs/dbraw/zinc/80/73/07/560807307.db2.gz DVLGHSGVYHJXNL-UHFFFAOYSA-N -1 1 422.308 2.421 50 0 HEAAMM CSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046073732 568426633 /nfs/dbraw/zinc/42/66/33/568426633.db2.gz OQFCGDYKCOLRAO-ZETCQYMHSA-N -1 1 409.265 2.319 50 0 HEAAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C1=O ZINC000229906326 568715794 /nfs/dbraw/zinc/71/57/94/568715794.db2.gz ATNAGVJKVSAUAR-GBXCKJPGSA-N -1 1 418.497 2.411 50 0 HEAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000005883296 568828108 /nfs/dbraw/zinc/82/81/08/568828108.db2.gz ASENKOKIMLSMFL-UHFFFAOYSA-N -1 1 411.505 2.005 50 0 HEAAMM COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1[N-]S(C)(=O)=O ZINC000012526337 568843222 /nfs/dbraw/zinc/84/32/22/568843222.db2.gz ILWKEDZHXMFFCG-CYBMUJFWSA-N -1 1 421.475 2.151 50 0 HEAAMM CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc(Br)c2)ccc1C ZINC000012605623 568870994 /nfs/dbraw/zinc/87/09/94/568870994.db2.gz KFEVARPTEFPPFB-UHFFFAOYSA-N -1 1 419.322 2.466 50 0 HEAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(-n3cccn3)nc2)c1 ZINC000012736934 568925663 /nfs/dbraw/zinc/92/56/63/568925663.db2.gz GZUPTNUYXAXLNB-UHFFFAOYSA-N -1 1 415.475 2.256 50 0 HEAAMM O=S(=O)([N-]c1cccc(-c2ccc3nncn3n2)c1)c1ccc2c(c1)OCCO2 ZINC000004270261 568956623 /nfs/dbraw/zinc/95/66/23/568956623.db2.gz VQUMTYDQERJIRD-UHFFFAOYSA-N -1 1 409.427 2.363 50 0 HEAAMM COc1cc(NC(=O)CSc2nc3c(c(=O)[n-]2)CCCC3)cc(OC)c1OC ZINC000015962097 569024797 /nfs/dbraw/zinc/02/47/97/569024797.db2.gz PLJZSSWCIULGFN-UHFFFAOYSA-N -1 1 405.476 2.405 50 0 HEAAMM COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1 ZINC000017044055 569030512 /nfs/dbraw/zinc/03/05/12/569030512.db2.gz XGMSQGKASJXCND-AUSIDOKSSA-N -1 1 420.469 2.481 50 0 HEAAMM COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)[N-]Cc2cccnc2)o1 ZINC000035597544 569045762 /nfs/dbraw/zinc/04/57/62/569045762.db2.gz KRDRKLIOEFLBDK-UHFFFAOYSA-N -1 1 401.444 2.092 50 0 HEAAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)C1=NNC(=O)CC1 ZINC000006509740 569062019 /nfs/dbraw/zinc/06/20/19/569062019.db2.gz RCWRZXIQRCPJMP-UHFFFAOYSA-N -1 1 406.851 2.345 50 0 HEAAMM O=C(CSc1nnc([N-]C(=O)c2c(F)cccc2F)s1)NC[C@H]1CCCO1 ZINC000007387881 569236132 /nfs/dbraw/zinc/23/61/32/569236132.db2.gz VRRNQSANVCSQPH-SECBINFHSA-N -1 1 414.459 2.456 50 0 HEAAMM Cc1cc(NC(=O)C=Cc2ccc3c(c2)OCO3)n(-c2nc3c(c(=O)[n-]2)CCC3)n1 ZINC000007422861 569237797 /nfs/dbraw/zinc/23/77/97/569237797.db2.gz RLMRLUULFLHYQB-SOFGYWHQSA-N -1 1 405.414 2.133 50 0 HEAAMM C[N-]S(=O)(=O)c1cc(C(=O)N[C@H](c2cccc(OC)c2)c2ccccn2)co1 ZINC000170598384 569242408 /nfs/dbraw/zinc/24/24/08/569242408.db2.gz MVOGWBOGUJXYOP-GOSISDBHSA-N -1 1 401.444 2.111 50 0 HEAAMM O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000017171359 569276178 /nfs/dbraw/zinc/27/61/78/569276178.db2.gz WNFYZCGDIOTBEB-UHFFFAOYSA-N -1 1 421.494 2.079 50 0 HEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@H]3CCCNC3=O)c2)cc1F ZINC000253404627 569365814 /nfs/dbraw/zinc/36/58/14/569365814.db2.gz ODIMGOICGBDVJG-OAHLLOKOSA-N -1 1 419.478 2.191 50 0 HEAAMM NC(=O)C1CCN(C(=O)COc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)CC1 ZINC000008764523 571115044 /nfs/dbraw/zinc/11/50/44/571115044.db2.gz HNYPDTWPAUGLIS-UHFFFAOYSA-N -1 1 422.437 2.268 50 0 biogenic HEAAMM NC(=O)C1CCN(C(=O)COc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)CC1 ZINC000008764523 571115046 /nfs/dbraw/zinc/11/50/46/571115046.db2.gz HNYPDTWPAUGLIS-UHFFFAOYSA-N -1 1 422.437 2.268 50 0 biogenic HEAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)n1 ZINC000009037674 571214004 /nfs/dbraw/zinc/21/40/04/571214004.db2.gz ZVOVIBLMSHFQGQ-WFASDCNBSA-N -1 1 414.510 2.096 50 0 HEAAMM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1[O-] ZINC000009358978 571251464 /nfs/dbraw/zinc/25/14/64/571251464.db2.gz RJEFVMYEMLRILS-IBGZPJMESA-N -1 1 406.417 2.429 50 0 biogenic HEAAMM Cc1ccc(NC(=O)NCCS(=O)(=O)[N-]c2ccccn2)cc1OCC(F)F ZINC000072314321 571308392 /nfs/dbraw/zinc/30/83/92/571308392.db2.gz JGRGPUTUVXIVHS-UHFFFAOYSA-N -1 1 414.434 2.597 50 0 HEAAMM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1c(Br)cnn1C)CCC3 ZINC000002776667 557760822 /nfs/dbraw/zinc/76/08/22/557760822.db2.gz GZYHFPXQBQDTQN-UHFFFAOYSA-N -1 1 408.281 2.135 50 0 HEAAMM O=C(Cc1cn2ccsc2n1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000021006330 558429130 /nfs/dbraw/zinc/42/91/30/558429130.db2.gz CXBLUFOIVMUHGD-UHFFFAOYSA-N -1 1 406.489 2.067 50 0 HEAAMM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1 ZINC000013322659 558530150 /nfs/dbraw/zinc/53/01/50/558530150.db2.gz HRFSUTAFCXBGLL-UHFFFAOYSA-N -1 1 424.544 2.434 50 0 HEAAMM O=C(Nc1ccc(C(=O)NN2CC(=O)[N-]C2=O)cc1)c1cc(Cl)cc(Cl)c1 ZINC000030041100 558726623 /nfs/dbraw/zinc/72/66/23/558726623.db2.gz IQFAZTXWOKZQPU-UHFFFAOYSA-N -1 1 407.213 2.442 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(Cc3cc(C)n[nH]c3=O)cc2)cc1OC ZINC000033026767 558847889 /nfs/dbraw/zinc/84/78/89/558847889.db2.gz QGWZMFYGDFBKIY-UHFFFAOYSA-N -1 1 415.471 2.487 50 0 HEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000011443247 559076399 /nfs/dbraw/zinc/07/63/99/559076399.db2.gz DRGANABGSAGWSJ-MRXNPFEDSA-N -1 1 421.544 2.035 50 0 HEAAMM COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000205951024 559186973 /nfs/dbraw/zinc/18/69/73/559186973.db2.gz XECNHGKDQPBRNJ-GFCCVEGCSA-N -1 1 404.806 2.463 50 0 HEAAMM Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccccc2)C(=O)[O-])CC1 ZINC000061718181 559293019 /nfs/dbraw/zinc/29/30/19/559293019.db2.gz YCRDZWAMIDSXDT-KRWDZBQOSA-N -1 1 400.479 2.139 50 0 HEAAMM Cc1nn2c(-c3ccc(S(=O)(=O)[N-]C[C@@H]4CCCO4)o3)nnc2c2ccccc12 ZINC000005265713 560553579 /nfs/dbraw/zinc/55/35/79/560553579.db2.gz CXSSVSDNHGXPLR-ZDUSSCGKSA-N -1 1 413.459 2.303 50 0 HEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c(OC)c1 ZINC000101762101 560800455 /nfs/dbraw/zinc/80/04/55/560800455.db2.gz NRISOTPZGHWVLW-HNNXBMFYSA-N -1 1 414.462 2.203 50 0 HEAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3[O-])=NN2)cc1 ZINC000101762595 560800630 /nfs/dbraw/zinc/80/06/30/560800630.db2.gz FPFWYIFTUPKMOO-HNNXBMFYSA-N -1 1 412.833 2.332 50 0 HEAAMM CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2)cc1 ZINC000101762773 560800739 /nfs/dbraw/zinc/80/07/39/560800739.db2.gz FNOPGNXONZKOFZ-OAHLLOKOSA-N -1 1 422.441 2.077 50 0 HEAAMM COc1ccccc1OCC(=O)Nc1cc(C2CC2)nn1-c1nc(C)c(C)c(=O)[n-]1 ZINC000012127140 560889689 /nfs/dbraw/zinc/88/96/89/560889689.db2.gz BRIDYABNZWBIKW-UHFFFAOYSA-N -1 1 409.446 2.476 50 0 HEAAMM CSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046073735 568426585 /nfs/dbraw/zinc/42/65/85/568426585.db2.gz OQFCGDYKCOLRAO-SSDOTTSWSA-N -1 1 409.265 2.319 50 0 HEAAMM Cn1ccnc1COc1ccc([N-]S(=O)(=O)c2ccccc2Cn2cncn2)cc1 ZINC000095995756 568678896 /nfs/dbraw/zinc/67/88/96/568678896.db2.gz XLCHIBBETRSVLV-UHFFFAOYSA-N -1 1 424.486 2.440 50 0 HEAAMM COCC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc21 ZINC000021756721 568752117 /nfs/dbraw/zinc/75/21/17/568752117.db2.gz YPBFFLUSWPLKPJ-UHFFFAOYSA-N -1 1 417.487 2.371 50 0 HEAAMM CCS(=O)(=O)C1CN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc(C)c3)cc2)C1 ZINC000225746945 568780587 /nfs/dbraw/zinc/78/05/87/568780587.db2.gz XAMHDSSMVQQQGC-UHFFFAOYSA-N -1 1 422.528 2.055 50 0 HEAAMM Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)n1 ZINC000004001676 568932715 /nfs/dbraw/zinc/93/27/15/568932715.db2.gz HWZJXGFMKJQZPS-JKSUJKDBSA-N -1 1 418.475 2.415 50 0 HEAAMM O=C(NCc1cccs1)c1ccc(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)o1 ZINC000035597437 569045697 /nfs/dbraw/zinc/04/56/97/569045697.db2.gz JVSGOQIUXRAXCK-UHFFFAOYSA-N -1 1 420.468 2.478 50 0 HEAAMM O=C(c1ccc(S(=O)(=O)[N-]C2CC2)o1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000035597416 569045740 /nfs/dbraw/zinc/04/57/40/569045740.db2.gz JKFMDCDIMWOVIV-UHFFFAOYSA-N -1 1 409.895 2.336 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C)n2)cc1 ZINC000064946827 569128534 /nfs/dbraw/zinc/12/85/34/569128534.db2.gz URFQWXRVFSEQPU-UHFFFAOYSA-N -1 1 416.415 2.144 50 0 HEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1-n1cnnn1 ZINC000036358928 569150434 /nfs/dbraw/zinc/15/04/34/569150434.db2.gz SVEAHPPTEMYNSN-UHFFFAOYSA-N -1 1 410.253 2.234 50 0 HEAAMM Cc1cc(I)ccc1NC(=O)CSc1nccc(=O)[n-]1 ZINC000006995395 569197172 /nfs/dbraw/zinc/19/71/72/569197172.db2.gz MBUHSTWZLXBWET-UHFFFAOYSA-N -1 1 401.229 2.414 50 0 HEAAMM CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(=O)c3ccccc3o2)[n-]c1=O ZINC000007422295 569237802 /nfs/dbraw/zinc/23/78/02/569237802.db2.gz WRODSNHZQWBUHL-UHFFFAOYSA-N -1 1 405.414 2.494 50 0 HEAAMM CCOC(=O)[C@]([N-]c1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002187753 569293730 /nfs/dbraw/zinc/29/37/30/569293730.db2.gz QXMDJUHRIDOFTD-AWEZNQCLSA-N -1 1 407.370 2.195 50 0 biogenic HEAAMM COc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2-c2nc(C(C)C)cc(=O)[n-]2)cc1 ZINC000009038474 571214282 /nfs/dbraw/zinc/21/42/82/571214282.db2.gz PJJMKHHENNAFCD-UHFFFAOYSA-N -1 1 424.461 2.063 50 0 HEAAMM Cc1cc(NC(=O)C(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000009038806 571214513 /nfs/dbraw/zinc/21/45/13/571214513.db2.gz OOCQLAPPZZTZBW-ABAIWWIYSA-N -1 1 414.510 2.150 50 0 HEAAMM Cc1cc(NC(=O)C(=O)NCc2ccc(C)cc2)n(-c2nc(C(C)C)cc(=O)[n-]2)n1 ZINC000009038484 571214517 /nfs/dbraw/zinc/21/45/17/571214517.db2.gz XNXPXHSZCSIELX-UHFFFAOYSA-N -1 1 408.462 2.363 50 0 HEAAMM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 ZINC000009698197 571280444 /nfs/dbraw/zinc/28/04/44/571280444.db2.gz WDACDRFHCKNIIU-UHFFFAOYSA-N -1 1 423.516 2.013 50 0 HEAAMM CCN(C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032904930 520088916 /nfs/dbraw/zinc/08/89/16/520088916.db2.gz SNLWCTSBGUHPMT-QGZVFWFLSA-N -1 1 422.528 2.137 50 0 HEAAMM O=S(=O)(c1cccc(-c2n[n-]c(=S)n2Cc2ccco2)c1)N1CCOCC1 ZINC000003327462 557474343 /nfs/dbraw/zinc/47/43/43/557474343.db2.gz PZPNBQYVQVKWDN-UHFFFAOYSA-N -1 1 406.489 2.270 50 0 HEAAMM O=C(NCCCNC(=O)c1nc2ccccc2c(=O)[n-]1)c1ccc2ccccc2n1 ZINC000020745510 558410274 /nfs/dbraw/zinc/41/02/74/558410274.db2.gz NUEPNBHGOWDQIO-UHFFFAOYSA-N -1 1 401.426 2.021 50 0 HEAAMM C[C@@H](Nc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)C(=O)N1CCNC1=O ZINC000028385296 558699835 /nfs/dbraw/zinc/69/98/35/558699835.db2.gz QPRZYKPSIVXKSI-GFCCVEGCSA-N -1 1 422.894 2.493 50 0 HEAAMM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000058113134 558899755 /nfs/dbraw/zinc/89/97/55/558899755.db2.gz SZTGNWWAWIBEAC-LBPRGKRZSA-N -1 1 416.503 2.265 50 0 HEAAMM O=C1O[C@@H](c2c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c2[O-])c2ccccc21 ZINC000101338379 559146517 /nfs/dbraw/zinc/14/65/17/559146517.db2.gz WJAXDILYRNTBLC-CQSZACIVSA-N -1 1 415.199 2.254 50 0 HEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2n(C)c(=O)c1=O ZINC000004885177 559196768 /nfs/dbraw/zinc/19/67/68/559196768.db2.gz GTRCEMXPXMMWTL-UHFFFAOYSA-N -1 1 413.377 2.057 50 0 HEAAMM CCS(=O)(=O)[N-]c1cc2c(cc1OC)n(S(=O)(=O)CC)c1c2C(=O)CCC1 ZINC000004945022 559213817 /nfs/dbraw/zinc/21/38/17/559213817.db2.gz FJMFETWVUISKRS-UHFFFAOYSA-N -1 1 414.505 2.128 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(N3CCCS3(=O)=O)c2)cc1OC ZINC000005075753 559240915 /nfs/dbraw/zinc/24/09/15/559240915.db2.gz JCEOWEOZTVEQCO-UHFFFAOYSA-N -1 1 412.489 2.045 50 0 HEAAMM COc1ccc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 ZINC000011858216 559262978 /nfs/dbraw/zinc/26/29/78/559262978.db2.gz BIHKNIIPJHDBPI-CYBMUJFWSA-N -1 1 424.500 2.117 50 0 HEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccccc1 ZINC000101765084 560799591 /nfs/dbraw/zinc/79/95/91/560799591.db2.gz VWAONCYTGBOEBL-GOSISDBHSA-N -1 1 418.453 2.378 50 0 HEAAMM C[C@H]1c2cc(S(=O)(=O)[N-]c3cccc(N4CCCS4(=O)=O)c3)ccc2NC1=O ZINC000103259633 560840549 /nfs/dbraw/zinc/84/05/49/560840549.db2.gz RLOWYYOHJQQTTE-LBPRGKRZSA-N -1 1 421.500 2.083 50 0 HEAAMM CCCNC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000007227557 568475736 /nfs/dbraw/zinc/47/57/36/568475736.db2.gz KZXIRPQQBKUVSW-HNNXBMFYSA-N -1 1 403.504 2.440 50 0 HEAAMM CCc1nn(C)c(CC)c1S(=O)(=O)[N-][C@H](c1c(C)nn(C)c1C)C(F)(F)F ZINC000095435974 568609783 /nfs/dbraw/zinc/60/97/83/568609783.db2.gz YZSOGLREDWNUND-OAHLLOKOSA-N -1 1 407.462 2.477 50 0 HEAAMM COC(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1 ZINC000096096308 568688941 /nfs/dbraw/zinc/68/89/41/568688941.db2.gz QQDWRNARNFQZBK-UHFFFAOYSA-N -1 1 404.444 2.383 50 0 HEAAMM CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1 ZINC000012541626 568848739 /nfs/dbraw/zinc/84/87/39/568848739.db2.gz UVCZKJSUVRQNPT-UHFFFAOYSA-N -1 1 418.880 2.089 50 0 HEAAMM CNC(=O)COC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000008195485 568982344 /nfs/dbraw/zinc/98/23/44/568982344.db2.gz QXZVFYYAAYSFFD-UHFFFAOYSA-N -1 1 412.467 2.472 50 0 HEAAMM COc1ccc(Cl)cc1N1CCN(c2ncc(C(=O)NCC(C)C)c(=O)[n-]2)CC1 ZINC000035781641 569059384 /nfs/dbraw/zinc/05/93/84/569059384.db2.gz FFJKEKFMXHWSOS-UHFFFAOYSA-N -1 1 419.913 2.144 50 0 HEAAMM C[N@@H+]1CCN2c3ccccc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000035828121 569061602 /nfs/dbraw/zinc/06/16/02/569061602.db2.gz NEMLDXOKRDIZGR-WMZHIEFXSA-N -1 1 404.470 2.468 50 0 HEAAMM CCC(Nc1ccnn1C1CCCCC1)=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000006590083 569068261 /nfs/dbraw/zinc/06/82/61/569068261.db2.gz JZWQBMKAWHCJEM-PEZBUJJGSA-N -1 1 405.524 2.354 50 0 HEAAMM CCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000007644404 569298312 /nfs/dbraw/zinc/29/83/12/569298312.db2.gz RZAGTQZAKBYPEN-GFCCVEGCSA-N -1 1 409.895 2.395 50 0 HEAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCCOC(C)=O)cc2)cc1 ZINC000328592224 569415328 /nfs/dbraw/zinc/41/53/28/569415328.db2.gz RSUFWWKRAZLHKO-UHFFFAOYSA-N -1 1 406.460 2.179 50 0 HEAAMM O=C1C[C@H](C[N-]S(=O)(=O)c2ccc(-c3nnc(C4CC4)o3)o2)CN1C1CCCC1 ZINC000670472536 571094405 /nfs/dbraw/zinc/09/44/05/571094405.db2.gz HUFBKQPRMRNRBW-GFCCVEGCSA-N -1 1 420.491 2.276 50 0 HEAAMM C[C@@H]1c2cc(S(=O)(=O)[N-]c3cccc(N4CCCS4(=O)=O)c3)ccc2NC1=O ZINC000008717936 571105885 /nfs/dbraw/zinc/10/58/85/571105885.db2.gz RLOWYYOHJQQTTE-GFCCVEGCSA-N -1 1 421.500 2.083 50 0 HEAAMM CN1N=C(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)CCC1=O ZINC000040013493 571138776 /nfs/dbraw/zinc/13/87/76/571138776.db2.gz AGXBQXSAFHBKKM-UHFFFAOYSA-N -1 1 422.413 2.312 50 0 HEAAMM COc1ccc(-n2c([O-])c([C@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)cc1 ZINC000009329599 571248676 /nfs/dbraw/zinc/24/86/76/571248676.db2.gz HEIQAAVHMUZPEJ-FQEVSTJZSA-N -1 1 418.453 2.299 50 0 biogenic HEAAMM O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc4cccnc43)cc2)C1 ZINC000032083855 527657980 /nfs/dbraw/zinc/65/79/80/527657980.db2.gz YRTIZRXKSGPQOM-CQSZACIVSA-N -1 1 411.439 2.473 50 0 HEAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2nc3ncccn3n2)cc1 ZINC000000923932 557119838 /nfs/dbraw/zinc/11/98/38/557119838.db2.gz BVHZTWBSGPQTKM-UHFFFAOYSA-N -1 1 408.443 2.486 50 0 HEAAMM Cc1ccc(NC(=O)Cc2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2[O-])cc1 ZINC000001797014 557288660 /nfs/dbraw/zinc/28/86/60/557288660.db2.gz KIHXTQOAHIIJJO-HNNXBMFYSA-N -1 1 418.500 2.081 50 0 HEAAMM CCS(=O)(=O)[N-]c1cc2c(cc1OC)n(S(=O)(=O)CC)c(C)c2C(C)=O ZINC000004945017 557615993 /nfs/dbraw/zinc/61/59/93/557615993.db2.gz PAQRAQQENUIEHY-UHFFFAOYSA-N -1 1 402.494 2.120 50 0 HEAAMM CCOc1cc(CNn2c(C)n[n-]c2=S)cc(Br)c1OCC(N)=O ZINC000008253739 557778049 /nfs/dbraw/zinc/77/80/49/557778049.db2.gz ZHHIWVLXDZIHFY-UHFFFAOYSA-N -1 1 416.301 2.018 50 0 HEAAMM CC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000010736263 558433423 /nfs/dbraw/zinc/43/34/23/558433423.db2.gz DOCCJYXCMXAEFO-UHFFFAOYSA-N -1 1 419.478 2.367 50 0 HEAAMM NC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CC1 ZINC000026536165 558662771 /nfs/dbraw/zinc/66/27/71/558662771.db2.gz RHUXBZVDTAKHKZ-UHFFFAOYSA-N -1 1 421.906 2.478 50 0 HEAAMM O=C(CN1C(=O)C(=C2NC(=S)[N-]C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000027022885 558668887 /nfs/dbraw/zinc/66/88/87/558668887.db2.gz NGUPPWHFDZCPBX-NXVVXOECSA-N -1 1 412.858 2.452 50 0 HEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000016146481 558773671 /nfs/dbraw/zinc/77/36/71/558773671.db2.gz WTAVYEPPLHPWAI-UHFFFAOYSA-N -1 1 424.544 2.434 50 0 HEAAMM CC(C)n1[n-]c(=O)c2c1[nH]c1nc(=O)sc-1c2-c1ccc(S(C)(=O)=O)cc1 ZINC000072406343 558987154 /nfs/dbraw/zinc/98/71/54/558987154.db2.gz SCIDQNISGBCHPH-UHFFFAOYSA-N -1 1 404.473 2.279 50 0 HEAAMM CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1[O-] ZINC000005119751 559247555 /nfs/dbraw/zinc/24/75/55/559247555.db2.gz TUUCLBVYNIBPJK-GOSISDBHSA-N -1 1 411.845 2.379 50 0 HEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2[O-])C[C@H]1c1ccc(OC)cc1OC ZINC000101495154 560796386 /nfs/dbraw/zinc/79/63/86/560796386.db2.gz CEQVXSMBBMXUEN-ZDUSSCGKSA-N -1 1 418.475 2.253 50 0 HEAAMM COc1ccc(OC)c([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c1 ZINC000101762087 560800483 /nfs/dbraw/zinc/80/04/83/560800483.db2.gz OGJIHIPHVIHYEA-OAHLLOKOSA-N -1 1 414.462 2.203 50 0 HEAAMM O=C1COc2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3N3CCOCC3)cc2N1 ZINC000014849806 560870703 /nfs/dbraw/zinc/87/07/03/560870703.db2.gz YAUGGCXLTXEVEU-UHFFFAOYSA-N -1 1 423.878 2.308 50 0 HEAAMM COC(=O)C[C@@H](c1cccc(Br)c1)c1c([O-])c(C(=O)OC)c[nH]c1=O ZINC000218546109 568481625 /nfs/dbraw/zinc/48/16/25/568481625.db2.gz BQQQKAINFIVRMK-NSHDSACASA-N -1 1 410.220 2.325 50 0 HEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCNC(=O)C3)c2)c1 ZINC000028630522 568798998 /nfs/dbraw/zinc/79/89/98/568798998.db2.gz ACEFFXLBGCXQFS-UHFFFAOYSA-N -1 1 407.879 2.021 50 0 HEAAMM CC(=O)N1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)c(F)c3)c2)CC1 ZINC000012521212 568841318 /nfs/dbraw/zinc/84/13/18/568841318.db2.gz KTVRWFJKASHBIF-UHFFFAOYSA-N -1 1 419.478 2.239 50 0 HEAAMM O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000012521025 568841413 /nfs/dbraw/zinc/84/14/13/568841413.db2.gz XRHUIUVCBPKJMZ-UHFFFAOYSA-N -1 1 401.488 2.230 50 0 HEAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)N3CCCC3)cc2)ccc1F ZINC000012605189 568871054 /nfs/dbraw/zinc/87/10/54/568871054.db2.gz QMSILFMTXRMDPR-UHFFFAOYSA-N -1 1 419.478 2.287 50 0 HEAAMM CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(C)CC2)cc1 ZINC000058009265 568875229 /nfs/dbraw/zinc/87/52/29/568875229.db2.gz NVBNRGKDDMSMJW-UHFFFAOYSA-N -1 1 419.503 2.336 50 0 HEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)NC2CC2)c1 ZINC000008394864 568999126 /nfs/dbraw/zinc/99/91/26/568999126.db2.gz NHTMRDCRTGVDPG-MRXNPFEDSA-N -1 1 400.504 2.391 50 0 HEAAMM NC(=O)COC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000006384468 569046222 /nfs/dbraw/zinc/04/62/22/569046222.db2.gz RDBQBAMVZCVTHN-UHFFFAOYSA-N -1 1 402.350 2.148 50 0 HEAAMM Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc3c(c1)CCCC3)n(C)c(=O)c(=O)n2C ZINC000006913846 569179789 /nfs/dbraw/zinc/17/97/89/569179789.db2.gz XXULPCZFMVXIHE-UHFFFAOYSA-N -1 1 413.499 2.225 50 0 HEAAMM CCNC(=O)[C@@H](C)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000007227636 569229633 /nfs/dbraw/zinc/22/96/33/569229633.db2.gz LCMDGCHTVSATDF-CQSZACIVSA-N -1 1 419.503 2.141 50 0 HEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000007420571 569237511 /nfs/dbraw/zinc/23/75/11/569237511.db2.gz LLLSNTLJCGZUNO-OAHLLOKOSA-N -1 1 420.473 2.208 50 0 HEAAMM Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(c(=O)[n-]2)CCC3)n1 ZINC000007423120 569237864 /nfs/dbraw/zinc/23/78/64/569237864.db2.gz XSSZFXVBBLGFCV-UHFFFAOYSA-N -1 1 403.398 2.111 50 0 HEAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c([O-])[nH]c(=O)n(C2CCCCC2)c1=O ZINC000002293281 569369271 /nfs/dbraw/zinc/36/92/71/569369271.db2.gz ANOXMQUCIJSCQD-OAHLLOKOSA-N -1 1 402.403 2.024 50 0 HEAAMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CC(=O)NCc1ccc(N2CCCC2=O)cc1 ZINC000040116130 571173677 /nfs/dbraw/zinc/17/36/77/571173677.db2.gz ANIWAWLRGXVNAH-UHFFFAOYSA-N -1 1 417.469 2.126 50 0 HEAAMM Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)[N-]c2cc(F)ccc2F)c(C)n1C ZINC000009685179 571279726 /nfs/dbraw/zinc/27/97/26/571279726.db2.gz AAGQTUHEKDVHAA-UHFFFAOYSA-N -1 1 413.446 2.193 50 0 HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@@H](c1cccs1)C(C)C ZINC000012751944 132366564 /nfs/dbraw/zinc/36/65/64/132366564.db2.gz KZFZWINSMDVQQB-GOSISDBHSA-N -1 1 404.536 2.423 50 0 HEAAMM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2cccc(-n3cccn3)c2)c1 ZINC000032926281 521816991 /nfs/dbraw/zinc/81/69/91/521816991.db2.gz DVSQGZXKGSWHOB-UHFFFAOYSA-N -1 1 415.427 2.246 50 0 HEAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(I)cc2)n1 ZINC000005156661 557638311 /nfs/dbraw/zinc/63/83/11/557638311.db2.gz FYURQWLLLXKJMG-UHFFFAOYSA-N -1 1 401.229 2.414 50 0 HEAAMM COCCN1c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2CCC1=O ZINC000022688352 557779251 /nfs/dbraw/zinc/77/92/51/557779251.db2.gz LSBIZKBSTSHHKH-UHFFFAOYSA-N -1 1 420.487 2.430 50 0 HEAAMM CC(=O)N1CCN(C(=O)Cc2cc(=O)[n-]c(SCc3cccc(Cl)c3)n2)CC1 ZINC000023138265 559019759 /nfs/dbraw/zinc/01/97/59/559019759.db2.gz TXWIDFKTPDFFEQ-UHFFFAOYSA-N -1 1 420.922 2.361 50 0 HEAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)cc1OCC ZINC000004999136 559225873 /nfs/dbraw/zinc/22/58/73/559225873.db2.gz VXEVICCENCYKTF-UHFFFAOYSA-N -1 1 405.476 2.475 50 0 HEAAMM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)C1=O ZINC000011904991 559266416 /nfs/dbraw/zinc/26/64/16/559266416.db2.gz LYDPQYMCPYHBTJ-NSHDSACASA-N -1 1 414.892 2.453 50 0 HEAAMM Cc1cc(=O)[n-]c(-n2nc(-c3ccco3)cc2NC(=O)[C@H]2COc3ccccc3O2)n1 ZINC000012006583 559271012 /nfs/dbraw/zinc/27/10/12/559271012.db2.gz IBDABFSSMUOOOJ-QGZVFWFLSA-N -1 1 419.397 2.303 50 0 HEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)cc1OC ZINC000101762074 560800423 /nfs/dbraw/zinc/80/04/23/560800423.db2.gz CLFPNYJIUJNTJW-AWEZNQCLSA-N -1 1 414.462 2.203 50 0 HEAAMM CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3C)c2[O-])=NN1 ZINC000101762933 560800858 /nfs/dbraw/zinc/80/08/58/560800858.db2.gz PWTHJFLENMOTIR-HNNXBMFYSA-N -1 1 406.442 2.377 50 0 HEAAMM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2)cc1 ZINC000101763078 560800870 /nfs/dbraw/zinc/80/08/70/560800870.db2.gz CMRXBLJGZMBCIN-OAHLLOKOSA-N -1 1 412.833 2.332 50 0 HEAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc(C)ccc4N(C)C3)C2=O)cc1 ZINC000005750797 560883496 /nfs/dbraw/zinc/88/34/96/560883496.db2.gz DPCPYMLDTQVWIE-QHCPKHFHSA-N -1 1 407.470 2.303 50 0 biogenic HEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCS3(=O)=O)cc2)c(OC)c1 ZINC000005075436 568453687 /nfs/dbraw/zinc/45/36/87/568453687.db2.gz OHTFSSLBLRZMQR-UHFFFAOYSA-N -1 1 412.489 2.045 50 0 HEAAMM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)NCCC(C)C)n2)cc1 ZINC000021537458 568712778 /nfs/dbraw/zinc/71/27/78/568712778.db2.gz VCDYZXQKNBIBER-UHFFFAOYSA-N -1 1 401.492 2.348 50 0 HEAAMM NC(=O)Cc1csc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)n1 ZINC000012557306 568856563 /nfs/dbraw/zinc/85/65/63/568856563.db2.gz SXRLJBQNXPBESH-UHFFFAOYSA-N -1 1 416.484 2.224 50 0 HEAAMM CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)CC1 ZINC000003265466 568869863 /nfs/dbraw/zinc/86/98/63/568869863.db2.gz AIKZUARAVXUBKF-UHFFFAOYSA-N -1 1 401.488 2.100 50 0 HEAAMM CCOc1ccc(-n2c([O-])c([C@H]3c4ccccc4CCN3C(C)=O)c(=O)[nH]c2=O)cc1 ZINC000003984822 568931205 /nfs/dbraw/zinc/93/12/05/568931205.db2.gz FDPXMPHMRKRXDQ-HXUWFJFHSA-N -1 1 421.453 2.124 50 0 biogenic HEAAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000004725893 568933074 /nfs/dbraw/zinc/93/30/74/568933074.db2.gz LOQKKFWSIPDECF-SFQUDFHCSA-N -1 1 402.410 2.346 50 0 HEAAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000004725893 568933075 /nfs/dbraw/zinc/93/30/75/568933075.db2.gz LOQKKFWSIPDECF-SFQUDFHCSA-N -1 1 402.410 2.346 50 0 HEAAMM COc1ccccc1C(=O)[N-]C(=O)CSc1nnc(NC[C@@H]2CCCO2)s1 ZINC000008324716 568991239 /nfs/dbraw/zinc/99/12/39/568991239.db2.gz HEYIRZWHTVWAAC-NSHDSACASA-N -1 1 408.505 2.186 50 0 HEAAMM Cc1nc(SCC(=O)Nc2ccc(Br)cc2F)[n-]c(=O)c1CCO ZINC000067219732 569003809 /nfs/dbraw/zinc/00/38/09/569003809.db2.gz JWULUDMSUJOUCK-UHFFFAOYSA-N -1 1 416.272 2.246 50 0 HEAAMM COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[N-]Cc3ccccn3)o2)cc1 ZINC000035597455 569045743 /nfs/dbraw/zinc/04/57/43/569045743.db2.gz VNHSMWVRWZDONS-UHFFFAOYSA-N -1 1 415.427 2.192 50 0 HEAAMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc(OC)c1OC ZINC000064946762 569128519 /nfs/dbraw/zinc/12/85/19/569128519.db2.gz GHVWWTCJJCTTFU-UHFFFAOYSA-N -1 1 410.473 2.427 50 0 HEAAMM Cc1nn(-c2nc(C)cc(=O)[n-]2)c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000016849555 569265670 /nfs/dbraw/zinc/26/56/70/569265670.db2.gz POYHBQRWXPYGEQ-UHFFFAOYSA-N -1 1 420.517 2.162 50 0 HEAAMM NC(=O)c1ccc(NC(=O)Cc2cc(=O)[n-]c(SCc3ccc(F)cc3)n2)cc1 ZINC000016851358 569266160 /nfs/dbraw/zinc/26/61/60/569266160.db2.gz MYQHMBYHACANHX-UHFFFAOYSA-N -1 1 412.446 2.481 50 0 HEAAMM C[C@@H]1CN(c2ccc([N-]S(=O)(=O)c3ccc(C(N)=O)cc3)cc2F)C[C@@H](C)O1 ZINC000040152618 571200339 /nfs/dbraw/zinc/20/03/39/571200339.db2.gz SSSZEZIRYYJFCC-CHWSQXEVSA-N -1 1 407.467 2.339 50 0 HEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc(S(C)(=O)=O)nn3)cc2)cc1 ZINC000009650546 571276701 /nfs/dbraw/zinc/27/67/01/571276701.db2.gz QAMUIJQPBGYGFE-UHFFFAOYSA-N -1 1 419.484 2.357 50 0 HEAAMM CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O ZINC000008974261 132334400 /nfs/dbraw/zinc/33/44/00/132334400.db2.gz ATNAGVJKVSAUAR-YKSBVNFPSA-N -1 1 418.497 2.411 50 0 HEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(OC(F)F)cc1 ZINC000012765270 132366776 /nfs/dbraw/zinc/36/67/76/132366776.db2.gz MBTXTZFLKDBMSD-UHFFFAOYSA-N -1 1 408.405 2.088 50 0 HEAAMM CCCS(=O)(=O)N1CCC(NC(=O)c2cc(Br)ccc2[O-])CC1 ZINC000032736965 520517946 /nfs/dbraw/zinc/51/79/46/520517946.db2.gz NQLUVDPDDQNTSN-UHFFFAOYSA-N -1 1 405.314 2.089 50 0 HEAAMM O=CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032096410 527141590 /nfs/dbraw/zinc/14/15/90/527141590.db2.gz FBGMTHHPCGFSDN-FQEVSTJZSA-N -1 1 406.442 2.320 50 0 HEAAMM O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000004134917 557518578 /nfs/dbraw/zinc/51/85/78/557518578.db2.gz UCTABLVRAKRRDT-BEQLGVGBSA-N -1 1 413.433 2.298 50 0 HEAAMM CC(=O)c1cc2c(cc1[N-]S(=O)(=O)c1cc3c(cc1C)OCC(=O)N3)OCO2 ZINC000004786730 557597932 /nfs/dbraw/zinc/59/79/32/557597932.db2.gz VYTSGFFJKOWHLB-UHFFFAOYSA-N -1 1 404.400 2.058 50 0 HEAAMM Nc1nc(SCC(=O)Nc2ccc(F)cc2F)[n-]c(=O)c1NC(=O)c1ccco1 ZINC000002712510 557746368 /nfs/dbraw/zinc/74/63/68/557746368.db2.gz WAUXLEMXPDMPGN-UHFFFAOYSA-N -1 1 421.385 2.206 50 0 HEAAMM O=C([O-])[C@@H](c1c[nH]c2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000020718413 558402061 /nfs/dbraw/zinc/40/20/61/558402061.db2.gz OWGBLTNCEMEGCT-NHCUHLMSSA-N -1 1 421.453 2.278 50 0 HEAAMM O=C(CN1CCOCC1)Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000014849622 558674779 /nfs/dbraw/zinc/67/47/79/558674779.db2.gz NFOHABLETAJJIQ-UHFFFAOYSA-N -1 1 409.895 2.412 50 0 HEAAMM Cc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000016527104 558795465 /nfs/dbraw/zinc/79/54/65/558795465.db2.gz GDOBAEPMLZOACK-UHFFFAOYSA-N -1 1 417.531 2.248 50 0 HEAAMM CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2c1=O ZINC000004660951 558873531 /nfs/dbraw/zinc/87/35/31/558873531.db2.gz ICVRXPJWTAHDIJ-CQSZACIVSA-N -1 1 405.520 2.479 50 0 HEAAMM COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1OC ZINC000033480835 559198180 /nfs/dbraw/zinc/19/81/80/559198180.db2.gz HISWWAZXWHYNEA-UTCJRWHESA-N -1 1 407.400 2.331 50 0 HEAAMM Cc1nn2c(-c3ccc(S(=O)(=O)[N-]C[C@H]4CCCO4)o3)nnc2c2ccccc12 ZINC000005265723 560553614 /nfs/dbraw/zinc/55/36/14/560553614.db2.gz CXSSVSDNHGXPLR-CYBMUJFWSA-N -1 1 413.459 2.303 50 0 HEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2[O-])C[C@@H]1c1ccc(OC)cc1OC ZINC000101495157 560796235 /nfs/dbraw/zinc/79/62/35/560796235.db2.gz CEQVXSMBBMXUEN-CYBMUJFWSA-N -1 1 418.475 2.253 50 0 HEAAMM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3[O-])=NN2)cc1 ZINC000101762599 560800783 /nfs/dbraw/zinc/80/07/83/560800783.db2.gz FPFWYIFTUPKMOO-OAHLLOKOSA-N -1 1 412.833 2.332 50 0 HEAAMM O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c([O-])c1C1=NN[C@H](c2ccc(F)cc2)C1 ZINC000101763242 560801065 /nfs/dbraw/zinc/80/10/65/560801065.db2.gz VBBDGSWCLOFTNP-AWEZNQCLSA-N -1 1 400.797 2.463 50 0 HEAAMM COCCN(C(C)=O)c1nc(C)c(C(=O)[N-]c2nnc([C@H]3CCCO3)s2)s1 ZINC000049548143 568451572 /nfs/dbraw/zinc/45/15/72/568451572.db2.gz ALSAYFVKBDHRAE-LLVKDONJSA-N -1 1 411.509 2.406 50 0 HEAAMM CCCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000007227552 568475732 /nfs/dbraw/zinc/47/57/32/568475732.db2.gz LQFIDXBNWFYQFK-HNNXBMFYSA-N -1 1 403.504 2.440 50 0 HEAAMM O=C(CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[n-]n21)NC[C@@H]1CCCO1 ZINC000021537419 568712755 /nfs/dbraw/zinc/71/27/55/568712755.db2.gz QPLGOBYVDBGYEW-ZDUSSCGKSA-N -1 1 419.894 2.125 50 0 HEAAMM COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1[N-]S(C)(=O)=O ZINC000012526338 568843313 /nfs/dbraw/zinc/84/33/13/568843313.db2.gz ILWKEDZHXMFFCG-ZDUSSCGKSA-N -1 1 421.475 2.151 50 0 HEAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(CS(N)(=O)=O)cc2)ccc1Br ZINC000012560546 568858398 /nfs/dbraw/zinc/85/83/98/568858398.db2.gz XCIIFYPSRUUKSO-UHFFFAOYSA-N -1 1 419.322 2.347 50 0 HEAAMM COC(=O)[C@@]([N-]C(=O)C(F)(F)F)(Nc1cc(OC)ccc1OC)C(F)(F)F ZINC000003622645 568864469 /nfs/dbraw/zinc/86/44/69/568864469.db2.gz CGILOFDIAOOJKM-LBPRGKRZSA-N -1 1 404.263 2.226 50 0 HEAAMM O=C(Cc1sc(N2CCOCC2)nc1[O-])Nc1ccc(OC(F)(F)F)cc1 ZINC000008295079 568988031 /nfs/dbraw/zinc/98/80/31/568988031.db2.gz QYBCCVGGTHNJEF-GFCCVEGCSA-N -1 1 403.382 2.244 50 0 HEAAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C)cc3)[C@@]2(O)C(=O)OC)cc1 ZINC000005408541 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YLGHCSKWDURREJ-UHFFFAOYSA-N -1 1 413.434 2.105 50 0 HEAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)n1 ZINC000007419956 569237314 /nfs/dbraw/zinc/23/73/14/569237314.db2.gz RHBPCQRENZQXED-HNNXBMFYSA-N -1 1 420.473 2.126 50 0 HEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000007420576 569237527 /nfs/dbraw/zinc/23/75/27/569237527.db2.gz LLLSNTLJCGZUNO-HNNXBMFYSA-N -1 1 420.473 2.208 50 0 HEAAMM CCc1c(C)nc(-n2nc(C)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)[n-]c1=O ZINC000007422216 569237628 /nfs/dbraw/zinc/23/76/28/569237628.db2.gz NFLUGDCMBFTQHL-UHFFFAOYSA-N -1 1 404.430 2.438 50 0 HEAAMM COC(=O)[C@H](CS(=O)(=O)[N-]c1ccc(C(=O)NC2CC2)cc1)c1ccccc1 ZINC000170610549 569245265 /nfs/dbraw/zinc/24/52/65/569245265.db2.gz FKRFJYFSPBLWCK-GOSISDBHSA-N -1 1 402.472 2.277 50 0 HEAAMM Cc1cc2c(cc1S(=O)(=O)[N-]c1ccc3c(c1)C(C)(C)C(=O)N3)OCC(=O)N2 ZINC000252478258 569288579 /nfs/dbraw/zinc/28/85/79/569288579.db2.gz AGZCNVNXADGNPC-UHFFFAOYSA-N -1 1 401.444 2.356 50 0 HEAAMM CCc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3OC(=O)c4c3ccc(OC)c4OC)c2[O-])cc1 ZINC000002144762 569289579 /nfs/dbraw/zinc/28/95/79/569289579.db2.gz WKDIUKSBTUUMNA-KRWDZBQOSA-N -1 1 424.409 2.071 50 0 biogenic HEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)C(=O)NCCC2=CCCCC2)n1 ZINC000009038050 571214288 /nfs/dbraw/zinc/21/42/88/571214288.db2.gz RQCKGRAXIHWTPI-UHFFFAOYSA-N -1 1 412.494 2.162 50 0 HEAAMM O=C(c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1)N1CCOCC1 ZINC000009378641 571253488 /nfs/dbraw/zinc/25/34/88/571253488.db2.gz IRFURFSSTOSNQY-UHFFFAOYSA-N -1 1 418.471 2.121 50 0 HEAAMM