smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C1(C(=O)[O-])CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000000409988 180779294 /nfs/dbraw/zinc/77/92/94/180779294.db2.gz IJLRCNPDSMJGPV-UHFFFAOYSA-N -2 0 313.331 0.627 50 0 in-vitro DCAARL Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1C ZINC000002641517 180942787 /nfs/dbraw/zinc/94/27/87/180942787.db2.gz OSLPLWKKEQGSGL-JTQLQIEISA-N -2 0 301.320 0.510 50 0 DCAARL COC(=O)c1[n-]n(-c2ccc(C(=O)[O-])cc2)c(=O)c1CCO ZINC000039947552 183023209 /nfs/dbraw/zinc/02/32/09/183023209.db2.gz QIEOWDZGBORLJH-UHFFFAOYSA-N -2 0 306.274 0.185 50 0 DCAARL Cc1ccc(OCC(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc1 ZINC001704303681 1179965813 /nfs/dbraw/zinc/96/58/13/1179965813.db2.gz ATROFFXFJVIGIP-IYBDPMFKSA-N -2 0 319.313 0.762 50 0 DCAARL Cc1ccc(CC(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc1 ZINC001704303888 1179966910 /nfs/dbraw/zinc/96/69/10/1179966910.db2.gz KZORYXMMYZOZML-IYBDPMFKSA-N -2 0 303.314 0.925 50 0 DCAARL Cc1nc2cc(C)ccn2c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000071476306 257242438 /nfs/dbraw/zinc/24/24/38/257242438.db2.gz NXRDPUGSHGOKNB-VIFPVBQESA-N -2 0 305.290 0.609 50 0 DCAARL Nc1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-] ZINC000001673030 395681194 /nfs/dbraw/zinc/68/11/94/395681194.db2.gz KZCSUEYBKAPKNH-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(O)C(=O)[N-]C(=O)NC1=O ZINC000009419146 415146302 /nfs/dbraw/zinc/14/63/02/415146302.db2.gz UQFYLRYNPANMIO-UHFFFAOYSA-N -2 0 316.273 0.072 50 0 DCAARL O=C([O-])CCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCC(=O)[O-] ZINC000000142323 304045257 /nfs/dbraw/zinc/04/52/57/304045257.db2.gz KRMIVLQAOAGSSY-NXEZZACHSA-N -2 0 314.338 0.260 50 0 DCAARL O=C(COc1ccccc1P(=O)([O-])[O-])NCc1ccco1 ZINC000013626365 395688733 /nfs/dbraw/zinc/68/87/33/395688733.db2.gz FYCFTISCHVKXNS-UHFFFAOYSA-N -2 0 311.230 0.778 50 0 DCAARL COc1ccc(CS(=O)(=O)[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000000544723 395680504 /nfs/dbraw/zinc/68/05/04/395680504.db2.gz QFAFSWWIRHQFJB-SNVBAGLBSA-N -2 0 302.304 0.538 50 0 DCAARL COc1c(F)cccc1C(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704312360 1179968897 /nfs/dbraw/zinc/96/88/97/1179968897.db2.gz QEEFGRUEWWEVAU-GASCZTMLSA-N -2 0 323.276 0.836 50 0 DCAARL O=C([O-])CC[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)[O-] ZINC000003358672 181011362 /nfs/dbraw/zinc/01/13/62/181011362.db2.gz HLWUFGHBMPJCRM-SECBINFHSA-N -2 0 321.738 0.936 50 0 DCAARL O=C([O-])[C@@H](CCC[P@](=O)([O-])O)NC(=O)Cc1ccccc1 ZINC000002139855 304093503 /nfs/dbraw/zinc/09/35/03/304093503.db2.gz XIXARRXCSHROMO-LLVKDONJSA-N -2 0 315.262 0.756 50 0 biogenic DCAARL Cc1c2ccc(OCc3nnn[n-]3)cc2oc(=O)c1CC(=O)[O-] ZINC000006130734 181316072 /nfs/dbraw/zinc/31/60/72/181316072.db2.gz UMSKCORREAPKBZ-UHFFFAOYSA-N -2 0 316.273 0.821 50 0 DCAARL Cc1nc(=NC(=O)N[C@@H](C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)[n-]n1C ZINC000653545539 418087297 /nfs/dbraw/zinc/08/72/97/418087297.db2.gz DORYXCFTASQSOV-UJNFCWOMSA-N -2 0 309.370 0.802 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1cc(O)ccc1F)C2 ZINC001704313616 1179969531 /nfs/dbraw/zinc/96/95/31/1179969531.db2.gz JSOHWECUKDXSFU-OKILXGFUSA-N -2 0 309.249 0.533 50 0 DCAARL CC(C)[C@@H](NS(=O)(=O)c1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000000137370 395679933 /nfs/dbraw/zinc/67/99/33/395679933.db2.gz VQEQQLHFKDMDIE-SNVBAGLBSA-N -2 0 301.320 0.772 50 0 DCAARL CCc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000037387088 395726756 /nfs/dbraw/zinc/72/67/56/395726756.db2.gz HBENRXALMLQYJF-LLVKDONJSA-N -2 0 315.347 0.845 50 0 DCAARL CCC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)[N-]C(=O)NC1=O ZINC000101041095 395763782 /nfs/dbraw/zinc/76/37/82/395763782.db2.gz HQIFEYHLVGFZAC-UHFFFAOYSA-N -2 0 303.274 0.827 50 0 DCAARL O=C([O-])[C@@H]1CC2=C(C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C2)C[C@@H]1C(=O)[O-] ZINC000043198997 415216702 /nfs/dbraw/zinc/21/67/02/415216702.db2.gz KZHYIAQYXKJZHB-FIRGSJFUSA-N -4 0 312.274 0.674 50 0 DCAARL Cc1cc(C(=O)[O-])nc(N2C[C@@H]3COCC[C@]3(C(=O)[O-])C2)n1 ZINC001772701818 1157841037 /nfs/dbraw/zinc/84/10/37/1157841037.db2.gz OVSRGUNPWUTKCD-OTYXRUKQSA-N -2 0 307.306 0.411 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)COc1ccc(F)cc1)C2 ZINC001704333020 1179976713 /nfs/dbraw/zinc/97/67/13/1179976713.db2.gz VFMXLALKWCOALR-GASCZTMLSA-N -2 0 323.276 0.592 50 0 DCAARL O=[P@]([O-])([N-]S(=O)(=O)c1ccccc1)N1CCOCC1 ZINC000005304924 181228467 /nfs/dbraw/zinc/22/84/67/181228467.db2.gz CTDFHAAKVVIKKF-UHFFFAOYSA-N -2 0 306.280 0.398 50 0 DCAARL CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000037828230 395729296 /nfs/dbraw/zinc/72/92/96/395729296.db2.gz ONFAOOKKYIVFNF-BQBZGAKWSA-N -2 0 307.331 0.664 50 0 DCAARL O=C([O-])C[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)c1ccccc1 ZINC000215600536 416327127 /nfs/dbraw/zinc/32/71/27/416327127.db2.gz QYEKMOVVKHPUTO-JTQLQIEISA-N -2 0 303.274 0.009 50 0 DCAARL O=C([O-])C[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)c1ccccc1 ZINC000215600494 416327152 /nfs/dbraw/zinc/32/71/52/416327152.db2.gz QYEKMOVVKHPUTO-SNVBAGLBSA-N -2 0 303.274 0.009 50 0 DCAARL O=C([O-])CCc1cc2n(n1)CCN(Cc1nc(C(=O)[O-])co1)C2 ZINC000072429274 191162920 /nfs/dbraw/zinc/16/29/20/191162920.db2.gz PQHAJLPQBLXISR-UHFFFAOYSA-N -2 0 320.305 0.602 50 0 DCAARL O=C([O-])C[C@@H](NC(=O)c1cncc(Br)c1)C(=O)[O-] ZINC000004311982 181096164 /nfs/dbraw/zinc/09/61/64/181096164.db2.gz LYVVJMPZFAGMTC-SSDOTTSWSA-N -2 0 317.095 0.502 50 0 DCAARL O=C([O-])CN1C(=O)S[C@H](Nc2cccc(C(=O)[O-])c2)C1=O ZINC000002226972 395681492 /nfs/dbraw/zinc/68/14/92/395681492.db2.gz GVBBTYSIKUUTOA-VIFPVBQESA-N -2 0 310.287 0.903 50 0 DCAARL COC(=O)c1cc(S(=O)(=O)NCCCCC(=O)[O-])oc1C ZINC000274934957 415365562 /nfs/dbraw/zinc/36/55/62/415365562.db2.gz PSFTWMTUCLQDAS-UHFFFAOYSA-N -2 0 319.335 0.908 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1ccc(F)cc1F)C2 ZINC001704308976 1179967481 /nfs/dbraw/zinc/96/74/81/1179967481.db2.gz UIQARZZRGUOYDG-OKILXGFUSA-N -2 0 311.240 0.966 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1cncc(Cl)c1)C2 ZINC001704315407 1179971385 /nfs/dbraw/zinc/97/13/85/1179971385.db2.gz CENPUMDBJZVKQN-BETUJISGSA-N -2 0 310.693 0.737 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)Cc1cccc(F)c1)C2 ZINC001704337370 1179977378 /nfs/dbraw/zinc/97/73/78/1179977378.db2.gz RNELUQUWQMZFJW-GASCZTMLSA-N -2 0 307.277 0.756 50 0 DCAARL O=C([O-])c1cccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)c1 ZINC000004306793 181095191 /nfs/dbraw/zinc/09/51/91/181095191.db2.gz DTCZHDUBBCDYAQ-UHFFFAOYSA-N -2 0 313.331 0.870 50 0 DCAARL O=C([O-])c1nn(-c2cc(Cl)cc(Cl)c2)c(=O)[n-]c1=O ZINC000071769492 304284072 /nfs/dbraw/zinc/28/40/72/304284072.db2.gz IWJBXPAXDMNDIK-UHFFFAOYSA-N -2 0 302.073 0.926 50 0 DCAARL Cc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1C ZINC000002641518 395681724 /nfs/dbraw/zinc/68/17/24/395681724.db2.gz OSLPLWKKEQGSGL-SNVBAGLBSA-N -2 0 301.320 0.510 50 0 DCAARL CSC[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000003259299 395682421 /nfs/dbraw/zinc/68/24/21/395682421.db2.gz LZMFDCBSTQPYAA-SECBINFHSA-N -2 0 309.299 0.797 50 0 DCAARL C[C@@H]1C[C@H](C(=O)[O-])CCN1S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000887268960 667862891 /nfs/dbraw/zinc/86/28/91/667862891.db2.gz ZGKCQKBPSPKJHD-HTQZYQBOSA-N -2 0 316.335 0.587 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1c(F)cccc1F)C2 ZINC001704312456 1179970090 /nfs/dbraw/zinc/97/00/90/1179970090.db2.gz BXXQYIHGYPWMRF-OKILXGFUSA-N -2 0 311.240 0.966 50 0 DCAARL CCOc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1OCC(=O)[O-] ZINC000000090317 395679802 /nfs/dbraw/zinc/67/98/02/395679802.db2.gz LTPQYNPBPFPXKI-WEVVVXLNSA-N -2 0 306.274 0.729 50 0 DCAARL O=C([O-])CN1C(=O)S[C@H](Nc2ccc(C(=O)[O-])cc2)C1=O ZINC000002433972 395681557 /nfs/dbraw/zinc/68/15/57/395681557.db2.gz PIRBPZFCDODUFF-VIFPVBQESA-N -2 0 310.287 0.903 50 0 DCAARL O=C1c2cc(S(=O)(=O)[O-])ccc2CC[C@H]1S(=O)(=O)[O-] ZINC000003134112 395682329 /nfs/dbraw/zinc/68/23/29/395682329.db2.gz JWGZNGOWJWRXHM-SECBINFHSA-N -2 0 306.317 0.319 50 0 DCAARL O=C([O-])/C=C/C(=O)NCCCCCCNC(=O)/C=C\C(=O)[O-] ZINC000018188873 337353222 /nfs/dbraw/zinc/35/32/22/337353222.db2.gz WPUBWLUSKQXZNQ-CGXWXWIYSA-N -2 0 312.322 0.061 50 0 DCAARL Nc1ccccc1-c1nnc([C@H]2SC(=O)[N-]C2=O)c(=O)[n-]1 ZINC000408525834 534741807 /nfs/dbraw/zinc/74/18/07/534741807.db2.gz SZLRSIJSLUTWST-MRVPVSSYSA-N -2 0 303.303 0.851 50 0 DCAARL CC(C)C[C@H](CNC(=O)[C@]1(C(=O)[O-])CCCO1)CC(=O)[O-] ZINC000888098923 661177541 /nfs/dbraw/zinc/17/75/41/661177541.db2.gz RDOYUBGBYMQWIS-HZMBPMFUSA-N -2 0 301.339 0.873 50 0 DCAARL O=C([O-])CCn1cc(CN2CCc3nc[nH]c3[C@H]2C(=O)[O-])cn1 ZINC000072473346 191175529 /nfs/dbraw/zinc/17/55/29/191175529.db2.gz FALOZOJCJSFVEQ-ZDUSSCGKSA-N -2 0 319.321 0.265 50 0 DCAARL O=C([O-])CN1C(=O)S[C@H](Nc2ccccc2C(=O)[O-])C1=O ZINC000002441456 395681500 /nfs/dbraw/zinc/68/15/00/395681500.db2.gz ZJJRTEOOOLTFRN-VIFPVBQESA-N -2 0 310.287 0.903 50 0 DCAARL O=C([O-])CNC(=O)CCCCCCCCC(=O)NCC(=O)[O-] ZINC000004811946 181155578 /nfs/dbraw/zinc/15/55/78/181155578.db2.gz FGZHLZSBRJQCHU-UHFFFAOYSA-N -2 0 316.354 0.509 50 0 DCAARL Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1nnn(C)n1 ZINC000127110770 395915148 /nfs/dbraw/zinc/91/51/48/395915148.db2.gz UNFQFCIGKXEQGT-UHFFFAOYSA-N -2 0 315.286 0.157 50 0 DCAARL O=C([O-])[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000685940587 548747167 /nfs/dbraw/zinc/74/71/67/548747167.db2.gz OYWYKICDMRTOKW-RNFRBKRXSA-N -2 0 303.723 0.866 50 0 DCAARL CC(C)C[C@H](CNC(=O)[C@@]1(C(=O)[O-])CCCO1)CC(=O)[O-] ZINC000888098930 661177817 /nfs/dbraw/zinc/17/78/17/661177817.db2.gz RDOYUBGBYMQWIS-IINYFYTJSA-N -2 0 301.339 0.873 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1ccn(C(F)F)n1)C2 ZINC001704307056 1179967884 /nfs/dbraw/zinc/96/78/84/1179967884.db2.gz SFQAXNZZSMCIBX-TXEJJXNPSA-N -2 0 315.232 0.280 50 0 DCAARL CCOc1ccc(CS(=O)(=O)[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000004899204 181170441 /nfs/dbraw/zinc/17/04/41/181170441.db2.gz LFPZGFWAGZTOLJ-NSHDSACASA-N -2 0 316.331 0.928 50 0 DCAARL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCC(=O)[O-] ZINC000002671167 395681807 /nfs/dbraw/zinc/68/18/07/395681807.db2.gz OTCCQNUYFQDCIA-UHFFFAOYSA-N -2 0 301.320 0.836 50 0 DCAARL Cn1[n-]c(C(=O)N2CCc3ccccc3[C@H]2C(=O)[O-])cc1=O ZINC000585135105 396641231 /nfs/dbraw/zinc/64/12/31/396641231.db2.gz XYHXAEPYYQDCFK-ZDUSSCGKSA-N -2 0 301.302 0.950 50 0 DCAARL CN1C(=O)[N-]C(=O)C(=C([O-])C=Cc2ccc3c(c2)OCO3)C1=O ZINC000101387380 289850130 /nfs/dbraw/zinc/85/01/30/289850130.db2.gz MXXMRHGSGWAHTA-XDFADHSESA-N -2 0 316.269 0.949 50 0 DCAARL COc1cc(C(=O)[O-])cc(C(=O)N2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c1 ZINC000426551032 257246718 /nfs/dbraw/zinc/24/67/18/257246718.db2.gz GWLFIHOMIALUOV-GDNZZTSVSA-N -2 0 305.286 0.796 50 0 DCAARL O=C([O-])/C=C/C(=O)Nc1cccc(NC(=O)/C=C\C(=O)[O-])c1 ZINC000031308826 545643887 /nfs/dbraw/zinc/64/38/87/545643887.db2.gz SKDIMRRKRVTENP-XGXWUAJZSA-N -2 0 304.258 0.845 50 0 DCAARL O=C([O-])CCc1nn2c3ccccc3n(CC(=O)[O-])c2nc1=O ZINC000000033398 395679617 /nfs/dbraw/zinc/67/96/17/395679617.db2.gz IBSCUNBMGSFHGD-UHFFFAOYSA-N -2 0 316.273 0.146 50 0 DCAARL COc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-] ZINC000003983249 395682554 /nfs/dbraw/zinc/68/25/54/395682554.db2.gz CVIJPJMBTSUMCJ-QPUJVOFHSA-N -2 0 313.331 0.947 50 0 DCAARL O=C([O-])[C@@H]1CC2=C(C[C@H]1C(=O)[O-])C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C2 ZINC000043198995 415215669 /nfs/dbraw/zinc/21/56/69/415215669.db2.gz KZHYIAQYXKJZHB-KYXWUPHJSA-N -4 0 312.274 0.674 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)COc1ccccc1)C2 ZINC001704330546 1179975021 /nfs/dbraw/zinc/97/50/21/1179975021.db2.gz XSTAZYGJPJRLLQ-GASCZTMLSA-N -2 0 305.286 0.453 50 0 DCAARL O=C([O-])CCn1cc(CN2CCc3nc[nH]c3[C@@H]2C(=O)[O-])cn1 ZINC000072473345 191176052 /nfs/dbraw/zinc/17/60/52/191176052.db2.gz FALOZOJCJSFVEQ-CYBMUJFWSA-N -2 0 319.321 0.265 50 0 DCAARL Cc1cccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1 ZINC000003306715 181002754 /nfs/dbraw/zinc/00/27/54/181002754.db2.gz IYXGETLESCCEKU-SNVBAGLBSA-N -2 0 301.320 0.591 50 0 DCAARL O=C([O-])c1cc(NC(=O)C[C@H]2SC(=O)[N-]C2=O)ccc1O ZINC000005346721 181232510 /nfs/dbraw/zinc/23/25/10/181232510.db2.gz XWKYVCRMRMMZPI-MRVPVSSYSA-N -2 0 310.287 0.771 50 0 DCAARL C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)[O-])c1)C(=O)[O-] ZINC000005919411 181295832 /nfs/dbraw/zinc/29/58/32/181295832.db2.gz LHKRKQPIFWIFHX-YUMQZZPRSA-N -2 0 308.290 0.092 50 0 DCAARL O=C([O-])[C@@H](CS(=O)(=O)[O-])NC(=S)Nc1ccccc1 ZINC000022108926 395691768 /nfs/dbraw/zinc/69/17/68/395691768.db2.gz SNKZDMDOVUWMNM-MRVPVSSYSA-N -2 0 304.349 0.314 50 0 DCAARL O=C([O-])CN1C(=O)S[C@@H](Nc2cccc(C(=O)[O-])c2)C1=O ZINC000002226970 395681381 /nfs/dbraw/zinc/68/13/81/395681381.db2.gz GVBBTYSIKUUTOA-SECBINFHSA-N -2 0 310.287 0.903 50 0 DCAARL COc1ccccc1CC(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704312143 1179969786 /nfs/dbraw/zinc/96/97/86/1179969786.db2.gz LJHLACMKIBOQNI-IYBDPMFKSA-N -2 0 319.313 0.626 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1cnc(C3CC3)nc1)C2 ZINC001704324849 1179973775 /nfs/dbraw/zinc/97/37/75/1179973775.db2.gz FWDUTOFJJLCPDL-GASCZTMLSA-N -2 0 317.301 0.356 50 0 DCAARL CCc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000057905436 184062024 /nfs/dbraw/zinc/06/20/24/184062024.db2.gz QAWCWCIGEFRZFR-SNVBAGLBSA-N -2 0 301.320 0.455 50 0 DCAARL O=C([O-])[C@H](CC[P@](=O)([O-])O)NC(=O)Cc1ccccc1 ZINC000002139986 395681305 /nfs/dbraw/zinc/68/13/05/395681305.db2.gz LWEKZOMJMNLYAS-JTQLQIEISA-N -2 0 301.235 0.366 50 0 biogenic DCAARL CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nnc(C)c(=O)[n-]1 ZINC000003117445 395682275 /nfs/dbraw/zinc/68/22/75/395682275.db2.gz IHDZARWDIXGYNU-UHFFFAOYSA-N -2 0 311.323 0.371 50 0 DCAARL Nc1nc(SCC(=O)[O-])[n-]c(=O)c1NC(=O)c1ccco1 ZINC000005082370 395682630 /nfs/dbraw/zinc/68/26/30/395682630.db2.gz ZTCVOWDJHVDFPW-UHFFFAOYSA-N -2 0 310.291 0.374 50 0 DCAARL Cn1c(=O)c(C(=O)c2nnn[n-]2)c([O-])c2cc(Cl)ccc21 ZINC000006239469 395682918 /nfs/dbraw/zinc/68/29/18/395682918.db2.gz BLHJZMMDCQCQDW-UHFFFAOYSA-N -2 0 305.681 0.642 50 0 DCAARL COc1ccccc1C(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704315502 1179970887 /nfs/dbraw/zinc/97/08/87/1179970887.db2.gz HORBLALCLBDXLA-GASCZTMLSA-N -2 0 305.286 0.697 50 0 DCAARL CCOc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000002641480 395681637 /nfs/dbraw/zinc/68/16/37/395681637.db2.gz CAXONEFXEQPHMD-SNVBAGLBSA-N -2 0 317.319 0.292 50 0 DCAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@](C)(CO)S(=O)(=O)[O-] ZINC000140711796 395956823 /nfs/dbraw/zinc/95/68/23/395956823.db2.gz WCLOHCKSKIDBJY-AAEUAGOBSA-N -2 0 312.347 0.664 50 0 DCAARL O=C([O-])[C@@H]1CC2=C(C[C@@H]1C(=O)[O-])C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C2 ZINC000043198996 262519319 /nfs/dbraw/zinc/51/93/19/262519319.db2.gz KZHYIAQYXKJZHB-AATLWQCWSA-N -4 0 312.274 0.674 50 0 DCAARL O=C([O-])c1cc(O)ccc1NC(=O)C[C@@H]1SC(=O)[N-]C1=O ZINC000005347004 181232527 /nfs/dbraw/zinc/23/25/27/181232527.db2.gz BYRZLSQEYQPUKJ-QMMMGPOBSA-N -2 0 310.287 0.771 50 0 DCAARL O=C([O-])[C@H](CCC[P@](=O)([O-])O)NC(=O)Cc1ccccc1 ZINC000002139853 304170628 /nfs/dbraw/zinc/17/06/28/304170628.db2.gz XIXARRXCSHROMO-NSHDSACASA-N -2 0 315.262 0.756 50 0 biogenic DCAARL O=C([O-])c1ccccc1C1CCN(C(=O)c2cc(=O)[nH][n-]2)CC1 ZINC000585134751 396641634 /nfs/dbraw/zinc/64/16/34/396641634.db2.gz ITIDRYVTDHOJAK-UHFFFAOYSA-N -2 0 315.329 0.967 50 0 DCAARL O=C([O-])/C=C\C(=O)Nc1cccc(NC(=O)/C=C\C(=O)[O-])c1 ZINC000031308822 545644014 /nfs/dbraw/zinc/64/40/14/545644014.db2.gz SKDIMRRKRVTENP-PEPZGXQESA-N -2 0 304.258 0.845 50 0 DCAARL CC(C)Cc1nc(CN2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)no1 ZINC001704325138 1179973527 /nfs/dbraw/zinc/97/35/27/1179973527.db2.gz JCIDTJCRZCEYMK-OKILXGFUSA-N -2 0 309.322 0.629 50 0 DCAARL Cc1cccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1 ZINC000003306713 181002677 /nfs/dbraw/zinc/00/26/77/181002677.db2.gz IYXGETLESCCEKU-JTQLQIEISA-N -2 0 301.320 0.591 50 0 DCAARL Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1S(=O)(=O)[O-] ZINC000002529815 415125802 /nfs/dbraw/zinc/12/58/02/415125802.db2.gz HIVUAOXLSJITPA-UHFFFAOYSA-N -2 0 319.316 0.621 50 0 DCAARL Cn1c(=O)c(C(=O)c2nnn[n-]2)c([O-])c2ccc(Cl)cc21 ZINC000008577928 415143813 /nfs/dbraw/zinc/14/38/13/415143813.db2.gz ZMKPFDKVEUFETA-UHFFFAOYSA-N -2 0 305.681 0.642 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)Cc1ccc(F)cc1)C2 ZINC001704336060 1179977418 /nfs/dbraw/zinc/97/74/18/1179977418.db2.gz TVXOVCMFWLMWGY-GASCZTMLSA-N -2 0 307.277 0.756 50 0 DCAARL Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc12 ZINC000001848636 395681343 /nfs/dbraw/zinc/68/13/43/395681343.db2.gz JSBQMQFABBMNSV-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL O=C([O-])/C=C/C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002292974 395681491 /nfs/dbraw/zinc/68/14/91/395681491.db2.gz VWVVZFXEUQGKTI-BTDICHCPSA-N -2 0 302.286 0.921 50 0 DCAARL O=C(c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000101065561 395764232 /nfs/dbraw/zinc/76/42/32/395764232.db2.gz QWEQABDTQGHIMQ-TZMCWYRMSA-N -2 0 320.308 0.782 50 0 DCAARL O=C([O-])C1=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C=CC1=O ZINC000135953113 685122211 /nfs/dbraw/zinc/12/22/11/685122211.db2.gz RAIIKCUIGMAOPN-OQLLNIDSSA-N -2 0 322.298 0.851 50 0 DCAARL Cc1c(O)cccc1C(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001772700557 1157840715 /nfs/dbraw/zinc/84/07/15/1157840715.db2.gz GTLYAFFPUMYSTA-GASCZTMLSA-N -2 0 305.286 0.702 50 0 DCAARL O=C([O-])C12CC3(C(=O)[O-])CC(C(=O)[O-])(C1)CC(C(=O)[O-])(C2)C3 ZINC000032267223 304035386 /nfs/dbraw/zinc/03/53/86/304035386.db2.gz VWAIZPYLEYEEFK-UHFFFAOYSA-N -4 0 312.274 0.652 50 0 DCAARL O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1 ZINC000001532215 395681045 /nfs/dbraw/zinc/68/10/45/395681045.db2.gz HLVXFWDLRHCZEI-UHFFFAOYSA-N -2 0 320.300 0.744 50 0 in-vivo DCAARL Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000001701272 395681200 /nfs/dbraw/zinc/68/12/00/395681200.db2.gz KKOZKXBAPIYWAT-SNVBAGLBSA-N -2 0 301.320 0.591 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1cccc(F)c1F)C2 ZINC001704305997 1179967818 /nfs/dbraw/zinc/96/78/18/1179967818.db2.gz TUULTDMCKPHDHC-OKILXGFUSA-N -2 0 311.240 0.966 50 0 DCAARL Nc1cc(S(=O)(=O)[O-])cc2cccc(S(=O)(=O)[O-])c12 ZINC000001686995 303493944 /nfs/dbraw/zinc/49/39/44/303493944.db2.gz YDEOXZHCPCPPJG-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL O=C([O-])c1cc(O)ccc1NC(=O)C[C@H]1SC(=O)[N-]C1=O ZINC000005347002 181232374 /nfs/dbraw/zinc/23/23/74/181232374.db2.gz BYRZLSQEYQPUKJ-MRVPVSSYSA-N -2 0 310.287 0.771 50 0 DCAARL C[C@H](NC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000299803959 416071930 /nfs/dbraw/zinc/07/19/30/416071930.db2.gz MXDUMRUJCAHMIX-LURJTMIESA-N -2 0 306.727 0.801 50 0 DCAARL Cc1nc2cc(C)ccn2c1C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000071476307 257242565 /nfs/dbraw/zinc/24/25/65/257242565.db2.gz NXRDPUGSHGOKNB-SECBINFHSA-N -2 0 305.290 0.609 50 0 DCAARL Cc1cc2ncc(C(=O)N[C@H](C(=O)[O-])C(C)(C)C)c(=O)n2[n-]1 ZINC000426691351 257244526 /nfs/dbraw/zinc/24/45/26/257244526.db2.gz VRJPIZXYLHPYDC-SNVBAGLBSA-N -2 0 306.322 0.560 50 0 DCAARL O=C([O-])c1n[nH]c(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)n1 ZINC000022034424 395691773 /nfs/dbraw/zinc/69/17/73/395691773.db2.gz TZPUOJIUEIZXKR-UHFFFAOYSA-N -2 0 302.202 0.002 50 0 DCAARL O=C([O-])c1sccc1NC(=O)Cn1cc(C(=O)[O-])ccc1=O ZINC000095471817 185372653 /nfs/dbraw/zinc/37/26/53/185372653.db2.gz FKVDMTITTSSFOQ-UHFFFAOYSA-N -2 0 322.298 0.945 50 0 DCAARL Nc1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000001683641 303494369 /nfs/dbraw/zinc/49/43/69/303494369.db2.gz MTJGVAJYTOXFJH-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL O=C([O-])c1ccc(NC(=O)C[C@H]2SC(=O)[N-]C2=O)cc1O ZINC000005347684 181232911 /nfs/dbraw/zinc/23/29/11/181232911.db2.gz WJRFGKVAGHNMIO-MRVPVSSYSA-N -2 0 310.287 0.771 50 0 DCAARL O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccccc2C(=O)[O-])NC1=O ZINC000005897780 395682888 /nfs/dbraw/zinc/68/28/88/395682888.db2.gz MXIIYCNBXSKMPF-RGEMTFFCSA-N -2 0 321.314 0.781 50 0 DCAARL O=C([O-])CC1(CC(=O)[O-])O[C@@H](C(Cl)(Cl)Cl)OC1=O ZINC000075253027 396178884 /nfs/dbraw/zinc/17/88/84/396178884.db2.gz IRZNVZNQPOORLA-LURJTMIESA-N -2 0 321.496 0.944 50 0 DCAARL CC[C@@H](NC(=O)c1cc(F)ccc1[N-]S(C)(=O)=O)C(=O)[O-] ZINC000262992429 286897257 /nfs/dbraw/zinc/89/72/57/286897257.db2.gz SSWHSHGATFWBQA-SECBINFHSA-N -2 0 318.326 0.790 50 0 DCAARL C[C@](O)(CNS(=O)(=O)c1cc(F)ccc1Cl)C(=O)[O-] ZINC000097895603 658078720 /nfs/dbraw/zinc/07/87/20/658078720.db2.gz GYPJHZJTQTXZAI-JTQLQIEISA-N -2 0 311.718 0.593 50 0 DCAARL COc1ccc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc1F ZINC001772705342 1157844427 /nfs/dbraw/zinc/84/44/27/1157844427.db2.gz SASRJMHLHFPJCG-GASCZTMLSA-N -2 0 323.276 0.836 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)Cc1ccc(O)c(F)c1)C2 ZINC001704309315 1179969604 /nfs/dbraw/zinc/96/96/04/1179969604.db2.gz QSBDFLRPTYOXGC-GASCZTMLSA-N -2 0 323.276 0.462 50 0 DCAARL Cc1ccc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c(=O)[nH]1 ZINC001704315932 1179970731 /nfs/dbraw/zinc/97/07/31/1179970731.db2.gz RUVWUXWEOAFWLJ-OKILXGFUSA-N -2 0 306.274 0.097 50 0 DCAARL CC(C)n1ccc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)n1 ZINC001704330932 1179975397 /nfs/dbraw/zinc/97/53/97/1179975397.db2.gz LXHGDSIWOZUFJC-OKILXGFUSA-N -2 0 307.306 0.466 50 0 DCAARL O=C(c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000004573499 181126232 /nfs/dbraw/zinc/12/62/32/181126232.db2.gz QWEQABDTQGHIMQ-OCCSQVGLSA-N -2 0 320.308 0.782 50 0 DCAARL CSC[C@@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000003259298 295607833 /nfs/dbraw/zinc/60/78/33/295607833.db2.gz LZMFDCBSTQPYAA-VIFPVBQESA-N -2 0 309.299 0.797 50 0 DCAARL O=C([O-])COc1ccc(NC(=O)c2nccnc2C(=O)[O-])cc1 ZINC000071282506 257270318 /nfs/dbraw/zinc/27/03/18/257270318.db2.gz DZDPQGPBTIZWAV-UHFFFAOYSA-N -2 0 317.257 0.891 50 0 DCAARL O=C1c2cc(S(=O)(=O)[O-])ccc2CC[C@@H]1S(=O)(=O)[O-] ZINC000003134111 395682305 /nfs/dbraw/zinc/68/23/05/395682305.db2.gz JWGZNGOWJWRXHM-VIFPVBQESA-N -2 0 306.317 0.319 50 0 DCAARL O=C([O-])c1cn([N-]C(=O)c2cnccn2)c(=O)c2ccccc12 ZINC000032916842 395714732 /nfs/dbraw/zinc/71/47/32/395714732.db2.gz QBWSJKJWNDZSLU-UHFFFAOYSA-N -2 0 310.269 0.874 50 0 DCAARL O=C(c1ccco1)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000103540700 395774370 /nfs/dbraw/zinc/77/43/70/395774370.db2.gz VOKDMUBTCYKEKH-AAEUAGOBSA-N -2 0 309.281 0.980 50 0 DCAARL Cc1ccc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c(C)n1 ZINC001772702365 1157841831 /nfs/dbraw/zinc/84/18/31/1157841831.db2.gz CZFMJAWBZOBRSO-GASCZTMLSA-N -2 0 304.302 0.700 50 0 DCAARL Cc1cccc(CC(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c1 ZINC001704330768 1179975418 /nfs/dbraw/zinc/97/54/18/1179975418.db2.gz FRNWEKDIKJCRSC-IYBDPMFKSA-N -2 0 303.314 0.925 50 0 DCAARL O=C([O-])CCC(=O)NCCCCCCNC(=O)CCC(=O)[O-] ZINC000004657024 181132657 /nfs/dbraw/zinc/13/26/57/181132657.db2.gz SFTAUCUOSGGSBV-UHFFFAOYSA-N -2 0 316.354 0.509 50 0 DCAARL COc1cc(C(=O)[O-])cc(C(=O)NCCCc2nnn[n-]2)c1 ZINC000426396652 257252218 /nfs/dbraw/zinc/25/22/18/257252218.db2.gz RZEKOTJHLXPPPU-UHFFFAOYSA-N -2 0 305.294 0.269 50 0 DCAARL Cc1nnc(=O)[nH]c1NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC000252477263 396019922 /nfs/dbraw/zinc/01/99/22/396019922.db2.gz KZECQRQJVLWGFB-UHFFFAOYSA-N -2 0 306.238 0.239 50 0 DCAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2nnn(C)n2)c1C ZINC000127100883 545773342 /nfs/dbraw/zinc/77/33/42/545773342.db2.gz ANUYAVCCJTVBSZ-UHFFFAOYSA-N -2 0 311.323 0.326 50 0 DCAARL O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(O)cc2cc1O ZINC000001691305 180888178 /nfs/dbraw/zinc/88/81/78/180888178.db2.gz AKYPSKXBHUGOHU-UHFFFAOYSA-N -2 0 320.300 0.744 50 0 DCAARL O=C([O-])CN(CC(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000004977729 181183113 /nfs/dbraw/zinc/18/31/13/181183113.db2.gz IICKAQHDPQCPOL-UHFFFAOYSA-N -2 0 307.711 0.500 50 0 DCAARL O=C([O-])C[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000005234901 181219854 /nfs/dbraw/zinc/21/98/54/181219854.db2.gz UQIOOEKJPGTVLL-UHFFFAOYSA-N -2 0 305.180 0.745 50 0 DCAARL Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-] ZINC000001672950 395681174 /nfs/dbraw/zinc/68/11/74/395681174.db2.gz UCTREIIEJSFTDI-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL CC[C@H](NC(=O)c1cc(F)ccc1[N-]S(C)(=O)=O)C(=O)[O-] ZINC000262992432 288029366 /nfs/dbraw/zinc/02/93/66/288029366.db2.gz SSWHSHGATFWBQA-VIFPVBQESA-N -2 0 318.326 0.790 50 0 DCAARL COc1ccc(C=CC([O-])=C2C(=O)[N-]C(=O)N(C)C2=O)cc1O ZINC000101412849 295052537 /nfs/dbraw/zinc/05/25/37/295052537.db2.gz ZKZBUUBKMFQJIN-VUCHDGCMSA-N -2 0 318.285 0.934 50 0 DCAARL O=C([O-])CC[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)[O-] ZINC000003358670 181011268 /nfs/dbraw/zinc/01/12/68/181011268.db2.gz HLWUFGHBMPJCRM-VIFPVBQESA-N -2 0 321.738 0.936 50 0 DCAARL COc1cc([C@H]2N[C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-] ZINC000003983248 395682530 /nfs/dbraw/zinc/68/25/30/395682530.db2.gz CVIJPJMBTSUMCJ-UFBFGSQYSA-N -2 0 313.331 0.947 50 0 DCAARL Cn1nnc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n1 ZINC000127099918 395915110 /nfs/dbraw/zinc/91/51/10/395915110.db2.gz IPFVCWRHNJXQRO-UHFFFAOYSA-N -2 0 311.323 0.028 50 0 DCAARL O=C([O-])COc1cc(OCC(=O)[O-])cc(OCC(=O)[O-])c1 ZINC000095830596 415563108 /nfs/dbraw/zinc/56/31/08/415563108.db2.gz OMPLWOKOQNOVCD-UHFFFAOYSA-N -3 0 300.219 0.077 50 0 DCAARL CCOc1ccc([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])cc1 ZINC000102921916 415603239 /nfs/dbraw/zinc/60/32/39/415603239.db2.gz MZEJNPAQQURARJ-JTQLQIEISA-N -2 0 311.319 0.926 50 0 DCAARL O=C([O-])CN1C(=O)S[C@@H](Nc2ccc(C(=O)[O-])cc2)C1=O ZINC000002433970 395681525 /nfs/dbraw/zinc/68/15/25/395681525.db2.gz PIRBPZFCDODUFF-SECBINFHSA-N -2 0 310.287 0.903 50 0 DCAARL O=C(c1ccco1)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000103540703 395774473 /nfs/dbraw/zinc/77/44/73/395774473.db2.gz VOKDMUBTCYKEKH-YPMHNXCESA-N -2 0 309.281 0.980 50 0 DCAARL CC(C)(C)c1onc(OC[P@@](=O)([O-])O)c1C[C@@H]([NH3+])C(=O)[O-] ZINC000004475051 415131507 /nfs/dbraw/zinc/13/15/07/415131507.db2.gz AGSOOCUNMTYPSE-SSDOTTSWSA-N -2 0 322.254 0.441 50 0 aggregator,in-vitro DCAARL Cc1cc(C(=O)N2CCC[C@@H]2C(=O)[O-])[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000269092022 301095487 /nfs/dbraw/zinc/09/54/87/301095487.db2.gz UYDRAGLTBSOTOV-MRVPVSSYSA-N -2 0 318.289 0.434 50 0 DCAARL Nc1ccc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1N ZINC000001821543 395681093 /nfs/dbraw/zinc/68/10/93/395681093.db2.gz KHEHRJJAWUJGDW-UHFFFAOYSA-N -2 0 318.332 0.498 50 0 DCAARL Cc1cc(S(=O)(=O)[N-]c2nnn(C)n2)cc(C(=O)[O-])c1F ZINC000127107101 395914981 /nfs/dbraw/zinc/91/49/81/395914981.db2.gz CRFXWQHMVJRBIS-UHFFFAOYSA-N -2 0 315.286 0.157 50 0 DCAARL O=C([O-])/C=C/C(=O)NCCCCCCNC(=O)/C=C/C(=O)[O-] ZINC000003894860 181053541 /nfs/dbraw/zinc/05/35/41/181053541.db2.gz WPUBWLUSKQXZNQ-KQQUZDAGSA-N -2 0 312.322 0.061 50 0 DCAARL O=C([O-])/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)[O-])c1 ZINC000000096882 541108103 /nfs/dbraw/zinc/10/81/03/541108103.db2.gz SKDIMRRKRVTENP-YDFGWWAZSA-N -2 0 304.258 0.845 50 0 DCAARL O=C([O-])[C@@H](CC[P@](=O)([O-])O)NC(=O)Cc1ccccc1 ZINC000002139987 395681263 /nfs/dbraw/zinc/68/12/63/395681263.db2.gz LWEKZOMJMNLYAS-SNVBAGLBSA-N -2 0 301.235 0.366 50 0 biogenic DCAARL CCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000037387087 395726643 /nfs/dbraw/zinc/72/66/43/395726643.db2.gz HBENRXALMLQYJF-NSHDSACASA-N -2 0 315.347 0.845 50 0 DCAARL O=C([O-])[C@@H]1CC2=C(C[C@@H]1C(=O)[O-])C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C2 ZINC000043198994 415216545 /nfs/dbraw/zinc/21/65/45/415216545.db2.gz KZHYIAQYXKJZHB-YNFQOJQRSA-N -4 0 312.274 0.674 50 0 DCAARL Cc1cccc(C)c1N(CC(=O)[O-])C(=O)CS(=O)(=O)[O-] ZINC000044672272 301970869 /nfs/dbraw/zinc/97/08/69/301970869.db2.gz JOYZWOZQQXZLFT-UHFFFAOYSA-N -2 0 301.320 0.609 50 0 DCAARL O=C([O-])[C@@H]1[C@@H](Cl)[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000252623701 545974948 /nfs/dbraw/zinc/97/49/48/545974948.db2.gz OXONGXNEBYJSII-WSSAPDCRSA-N -3 0 300.694 0.758 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)CCc1cccc(O)c1)C2 ZINC001704313187 1179969223 /nfs/dbraw/zinc/96/92/23/1179969223.db2.gz GQDUIZHGGXSXCP-IYBDPMFKSA-N -2 0 319.313 0.713 50 0 DCAARL COc1ccc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc1 ZINC001704312515 1179969487 /nfs/dbraw/zinc/96/94/87/1179969487.db2.gz SGLPMFIMGIBYAP-GASCZTMLSA-N -2 0 305.286 0.697 50 0 DCAARL O=C([O-])C[C@H](NC(=O)c1cncc(Br)c1)C(=O)[O-] ZINC000004311981 181095921 /nfs/dbraw/zinc/09/59/21/181095921.db2.gz LYVVJMPZFAGMTC-ZETCQYMHSA-N -2 0 317.095 0.502 50 0 DCAARL Cc1nn(C)cc1-c1cc(C(=O)[O-])n2nc(C(=O)[O-])cc2n1 ZINC000020605710 395691327 /nfs/dbraw/zinc/69/13/27/395691327.db2.gz PYDHGNKCIUSYIB-UHFFFAOYSA-N -2 0 301.262 0.835 50 0 DCAARL CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC000037828229 395729516 /nfs/dbraw/zinc/72/95/16/395729516.db2.gz ONFAOOKKYIVFNF-RQJHMYQMSA-N -2 0 307.331 0.664 50 0 DCAARL CCCS(=O)(=O)[N-]c1ccccc1C(=O)NCC(=O)[O-] ZINC000262716729 396175628 /nfs/dbraw/zinc/17/56/28/396175628.db2.gz SCTOWTFKPUHPHY-UHFFFAOYSA-N -2 0 300.336 0.653 50 0 DCAARL O=C(c1ccco1)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000103540709 193943444 /nfs/dbraw/zinc/94/34/44/193943444.db2.gz VOKDMUBTCYKEKH-WCQYABFASA-N -2 0 309.281 0.980 50 0 DCAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1 ZINC000002665412 395681824 /nfs/dbraw/zinc/68/18/24/395681824.db2.gz WKESSBBKIXEBHV-VMPITWQZSA-N -2 0 313.331 0.928 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1ccc(CO)cc1)C2 ZINC001704335736 1179977917 /nfs/dbraw/zinc/97/79/17/1179977917.db2.gz RBVGMWXMUZZNHU-GASCZTMLSA-N -2 0 305.286 0.180 50 0 DCAARL O=C([O-])CCc1cc2n(n1)CCN(c1cc(C(=O)[O-])ncn1)C2 ZINC000072427062 191160981 /nfs/dbraw/zinc/16/09/81/191160981.db2.gz LULDBJJRQSFFPJ-UHFFFAOYSA-N -2 0 317.305 0.409 50 0 DCAARL COc1ccc(CCNC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000006624178 181362225 /nfs/dbraw/zinc/36/22/25/181362225.db2.gz IHWGLUYBJLVDTL-LBPRGKRZSA-N -2 0 324.333 0.855 50 0 biogenic DCAARL O=C([O-])CC[C@H](NC(=O)CCc1[nH]nc2c1CCCC2)C(=O)[O-] ZINC000426612529 257245135 /nfs/dbraw/zinc/24/51/35/257245135.db2.gz NJIFOTMCUCTGRA-LBPRGKRZSA-N -2 0 323.349 0.655 50 0 DCAARL Cc1ccn2nc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2c1 ZINC000534581025 334289217 /nfs/dbraw/zinc/28/92/17/334289217.db2.gz CCBXNYALYDJATH-JTQLQIEISA-N -2 0 305.290 0.691 50 0 DCAARL CCc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000057905434 184062003 /nfs/dbraw/zinc/06/20/03/184062003.db2.gz QAWCWCIGEFRZFR-JTQLQIEISA-N -2 0 301.320 0.455 50 0 DCAARL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)[O-])cc1 ZINC000000070256 395679689 /nfs/dbraw/zinc/67/96/89/395679689.db2.gz XNJBIHVSRVILJD-VOTSOKGWSA-N -2 0 312.303 0.091 50 0 DCAARL Cc1nc(C)c(CC(=O)N2CCCC[C@@]2(C)C(=O)[O-])c(=O)[nH]1 ZINC000215033702 416326967 /nfs/dbraw/zinc/32/69/67/416326967.db2.gz VZSRRFFBUDVDHB-HNNXBMFYSA-N -2 0 307.350 0.785 50 0 DCAARL O=C([O-])c1cn(CCNC(=O)c2ccccc2C(=O)[O-])nn1 ZINC000583648172 416480224 /nfs/dbraw/zinc/48/02/24/416480224.db2.gz AZHDQUBMSBAAHY-UHFFFAOYSA-N -2 0 304.262 0.105 50 0 DCAARL COc1ccc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c(F)c1 ZINC001704316044 1179971523 /nfs/dbraw/zinc/97/15/23/1179971523.db2.gz TUQLUKHDEYBIPN-GASCZTMLSA-N -2 0 323.276 0.836 50 0 DCAARL O=C(COc1ccccc1P(=O)([O-])[O-])NC[C@H]1CCCO1 ZINC000009486320 395685449 /nfs/dbraw/zinc/68/54/49/395685449.db2.gz CRYSMTUBZGNTHE-SNVBAGLBSA-N -2 0 315.262 0.164 50 0 DCAARL O=C([O-])CCC(=O)Nc1cccc(NC(=O)CCC(=O)[O-])n1 ZINC000000287839 395680212 /nfs/dbraw/zinc/68/02/12/395680212.db2.gz KOAPDGYSSMINLX-UHFFFAOYSA-N -2 0 309.278 0.688 50 0 DCAARL CCOC(=O)C(CCC(=O)[O-])(CCC(=O)[O-])C(=O)OCC ZINC000002145655 180912091 /nfs/dbraw/zinc/91/20/91/180912091.db2.gz DDMHPCIZAIYLPD-UHFFFAOYSA-N -2 0 304.295 0.829 50 0 DCAARL CC(=O)N1CC(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)=CC1=O ZINC000218453347 395843127 /nfs/dbraw/zinc/84/31/27/395843127.db2.gz HEGYUGYRQSGHDQ-UHFFFAOYSA-N -2 0 304.258 0.768 50 0 DCAARL C[C@H](C(=O)[O-])N1C(=O)COc2ccc(C(=O)CCC(=O)[O-])cc21 ZINC000019775950 298215841 /nfs/dbraw/zinc/21/58/41/298215841.db2.gz BNIFCETXCGXWNQ-MRVPVSSYSA-N -2 0 321.285 0.933 50 0 DCAARL Cc1nc(N)nc(N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c1Cl ZINC001704313259 1179969664 /nfs/dbraw/zinc/96/96/64/1179969664.db2.gz HURGRNNPHZNPIC-TXEJJXNPSA-N -2 0 312.713 0.386 50 0 DCAARL O=C([O-])c1cc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)ccc1O ZINC000005346723 181232554 /nfs/dbraw/zinc/23/25/54/181232554.db2.gz XWKYVCRMRMMZPI-QMMMGPOBSA-N -2 0 310.287 0.771 50 0 DCAARL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[N-]c2cnn(C)c2)c1 ZINC000058244451 184093661 /nfs/dbraw/zinc/09/36/61/184093661.db2.gz LZYCDWSJYKLWIE-UHFFFAOYSA-N -2 0 311.319 0.933 50 0 DCAARL COc1ccc(CS(=O)(=O)[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000000544722 395680540 /nfs/dbraw/zinc/68/05/40/395680540.db2.gz QFAFSWWIRHQFJB-JTQLQIEISA-N -2 0 302.304 0.538 50 0 DCAARL Cc1nc(C)c(S(=O)(=O)[N-]c2cnn(C)c2C(=O)[O-])s1 ZINC000538742580 287884258 /nfs/dbraw/zinc/88/42/58/287884258.db2.gz AVJUHDTWJQPCAU-UHFFFAOYSA-N -2 0 316.364 0.992 50 0 DCAARL O=C([O-])CCc1cc2n(n1)CCN(c1nc(C(=O)[O-])co1)C2 ZINC000072420924 191156782 /nfs/dbraw/zinc/15/67/82/191156782.db2.gz ZTGBGHFBVRBNJZ-UHFFFAOYSA-N -2 0 306.278 0.607 50 0 DCAARL O=c1[n-]nnn1-c1ccc([N-]S(=O)(=O)c2ccco2)cc1 ZINC000195505755 201397536 /nfs/dbraw/zinc/39/75/36/201397536.db2.gz GIQXNZBLXNDAIL-UHFFFAOYSA-N -2 0 307.291 0.349 50 0 DCAARL C[C@@H](NC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000299803960 533190408 /nfs/dbraw/zinc/19/04/08/533190408.db2.gz MXDUMRUJCAHMIX-ZCFIWIBFSA-N -2 0 306.727 0.801 50 0 DCAARL COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)[O-])c2=O ZINC000016942352 257242833 /nfs/dbraw/zinc/24/28/33/257242833.db2.gz IQDYEZXSYUIDDX-UHFFFAOYSA-N -2 0 308.315 0.947 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1cc(F)ccc1F)C2 ZINC001704308750 1179968425 /nfs/dbraw/zinc/96/84/25/1179968425.db2.gz ITEYIDQDPTWSAX-OKILXGFUSA-N -2 0 311.240 0.966 50 0 DCAARL O=C([O-])/C=C\C(=O)NCCCCCCNC(=O)/C=C\C(=O)[O-] ZINC000100037758 395762313 /nfs/dbraw/zinc/76/23/13/395762313.db2.gz WPUBWLUSKQXZNQ-SFECMWDFSA-N -2 0 312.322 0.061 50 0 DCAARL CCCC[C@H](NC(=O)c1ncoc1COCC(=O)[O-])C(=O)[O-] ZINC000863981895 667205917 /nfs/dbraw/zinc/20/59/17/667205917.db2.gz SESYYLPZRNEODQ-QMMMGPOBSA-N -2 0 314.294 0.649 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1ccc(Cl)cn1)C2 ZINC001704354919 1179983241 /nfs/dbraw/zinc/98/32/41/1179983241.db2.gz MKFKYGCMIGMJOA-BETUJISGSA-N -2 0 310.693 0.737 50 0 DCAARL Cc1ccc(NC(=O)Cn2nnc(C(=O)[O-])c2C(=O)[O-])cc1F ZINC000006729231 181378092 /nfs/dbraw/zinc/37/80/92/181378092.db2.gz VZAWIGZQFHUOAJ-UHFFFAOYSA-N -2 0 322.252 0.761 50 0 DCAARL O=C([O-])c1ccc2c(c1)C(=O)N([N-]C(=O)c1ccco1)C2=O ZINC000000237500 395680079 /nfs/dbraw/zinc/68/00/79/395680079.db2.gz OUBWEIFLZWCXGZ-UHFFFAOYSA-N -2 0 300.226 0.919 50 0 DCAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@](C)(CO)S(=O)(=O)[O-] ZINC000140711454 395956531 /nfs/dbraw/zinc/95/65/31/395956531.db2.gz WCLOHCKSKIDBJY-WCQYABFASA-N -2 0 312.347 0.664 50 0 DCAARL CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1nnn(C)n1 ZINC000127103664 545772656 /nfs/dbraw/zinc/77/26/56/545772656.db2.gz LPBIPRCTMMXCBY-UHFFFAOYSA-N -2 0 311.323 0.272 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)COc1cccc(F)c1)C2 ZINC001704328706 1179974055 /nfs/dbraw/zinc/97/40/55/1179974055.db2.gz NMFAHQAHPYIDJZ-GASCZTMLSA-N -2 0 323.276 0.592 50 0 DCAARL C[C@](CC[P@@](=O)([O-])O)(NC(=O)Cc1ccccc1)C(=O)[O-] ZINC000002139773 395681229 /nfs/dbraw/zinc/68/12/29/395681229.db2.gz YHHVYLNLHAWMIC-CYBMUJFWSA-N -2 0 315.262 0.756 50 0 biogenic DCAARL CSCC[C@@H](NC(=O)c1c(C(=O)[O-])cnn1C)C(=O)[O-] ZINC000036617530 395723821 /nfs/dbraw/zinc/72/38/21/395723821.db2.gz SMRURMNKQDHGIJ-SSDOTTSWSA-N -2 0 301.324 0.054 50 0 DCAARL O=C([O-])/C=C\C(=O)Nc1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000032636242 395712030 /nfs/dbraw/zinc/71/20/30/395712030.db2.gz BLRMQYAWGJHOKX-ARJAWSKDSA-N -2 0 320.301 0.801 50 0 DCAARL Cc1nn2c(nc1=O)-c1ccccc1N[C@]2(CC(=O)[O-])C(=O)[O-] ZINC000095944236 415562378 /nfs/dbraw/zinc/56/23/78/415562378.db2.gz ZXOPMLAADYPQSJ-AWEZNQCLSA-N -2 0 316.273 0.251 50 0 DCAARL O=C([O-])CN1C(=O)S[C@@H](Nc2ccccc2C(=O)[O-])C1=O ZINC000002441455 180923682 /nfs/dbraw/zinc/92/36/82/180923682.db2.gz ZJJRTEOOOLTFRN-SECBINFHSA-N -2 0 310.287 0.903 50 0 DCAARL CCOc1ccc(CS(=O)(=O)[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000004899205 181169913 /nfs/dbraw/zinc/16/99/13/181169913.db2.gz LFPZGFWAGZTOLJ-LLVKDONJSA-N -2 0 316.331 0.928 50 0 DCAARL CCc1ccccc1NC(=O)Cn1nnc(C(=O)[O-])c1C(=O)[O-] ZINC000006729228 181378168 /nfs/dbraw/zinc/37/81/68/181378168.db2.gz HOJXNFABQMKHDC-UHFFFAOYSA-N -2 0 318.289 0.876 50 0 DCAARL CC(C)C[C@@H](NC(=O)C(=O)N[C@H](CC(C)C)C(=O)[O-])C(=O)[O-] ZINC000001733688 395681080 /nfs/dbraw/zinc/68/10/80/395681080.db2.gz NLBWWURQVQBCBC-NXEZZACHSA-N -2 0 316.354 0.217 50 0 biogenic DCAARL Nc1c2ccc(S(=O)(=O)[O-])cc2ccc1S(=O)(=O)[O-] ZINC000001669730 395681126 /nfs/dbraw/zinc/68/11/26/395681126.db2.gz VTYFKJMQQFAQJZ-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL Cc1cc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cnc1C ZINC001704305443 1179967315 /nfs/dbraw/zinc/96/73/15/1179967315.db2.gz VYRXUANOFCHTPE-GASCZTMLSA-N -2 0 304.302 0.700 50 0 DCAARL Cn1cc(C(=O)[O-])c(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)n1 ZINC000020616612 182239511 /nfs/dbraw/zinc/23/95/11/182239511.db2.gz FHGMESRZIQJMRF-UHFFFAOYSA-N -2 0 305.246 0.774 50 0 DCAARL Cn1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C(N)=O ZINC000028196097 395695760 /nfs/dbraw/zinc/69/57/60/395695760.db2.gz WLXZLWSOLASMFB-UHFFFAOYSA-N -2 0 323.330 0.623 50 0 DCAARL CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000037828232 395729424 /nfs/dbraw/zinc/72/94/24/395729424.db2.gz ONFAOOKKYIVFNF-NKWVEPMBSA-N -2 0 307.331 0.664 50 0 DCAARL O=C([O-])c1ccc(C(=O)NC[C@H]2C[C@H](C(=O)[O-])C[C@H]2O)cc1 ZINC000585135047 396641624 /nfs/dbraw/zinc/64/16/24/396641624.db2.gz VJLNLJHSOREQDS-QJPTWQEYSA-N -2 0 307.302 0.586 50 0 DCAARL COc1ccccc1S(=O)(=O)[N-]c1cnn(C)c1C(=O)[O-] ZINC000095455634 185370101 /nfs/dbraw/zinc/37/01/01/185370101.db2.gz SXCZTCJAEHSUSM-UHFFFAOYSA-N -2 0 311.319 0.928 50 0 DCAARL CC(C)(NC(=O)CCCCC(=O)NC(C)(C)C(=O)[O-])C(=O)[O-] ZINC000005283841 181226426 /nfs/dbraw/zinc/22/64/26/181226426.db2.gz YMYMGZNFGXDOQK-UHFFFAOYSA-N -2 0 316.354 0.506 50 0 DCAARL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1 ZINC000000213867 395680061 /nfs/dbraw/zinc/68/00/61/395680061.db2.gz KFTWTNRNXVBUCC-UHFFFAOYSA-N -2 0 314.319 0.315 50 0 DCAARL CC(C)C[C@H](NC(=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(=O)[O-] ZINC000001733685 279181537 /nfs/dbraw/zinc/18/15/37/279181537.db2.gz NLBWWURQVQBCBC-UWVGGRQHSA-N -2 0 316.354 0.217 50 0 biogenic DCAARL CN(CC(=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000013341376 181845124 /nfs/dbraw/zinc/84/51/24/181845124.db2.gz PKZQRLSOXOPAQT-UHFFFAOYSA-N -2 0 307.711 0.743 50 0 DCAARL COc1ccc(CNC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000012896941 395688156 /nfs/dbraw/zinc/68/81/56/395688156.db2.gz NNWAMVRRCFZCOR-NSHDSACASA-N -2 0 310.306 0.812 50 0 biogenic DCAARL Nc1ccc2c(cccc2S(=O)(=O)[O-])c1S(=O)(=O)[O-] ZINC000001690118 415124616 /nfs/dbraw/zinc/12/46/16/415124616.db2.gz YAIKCRUPEVOINQ-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL Cc1nn2c(nc1=O)-c1ccccc1N[C@@]2(CC(=O)[O-])C(=O)[O-] ZINC000095944237 415562685 /nfs/dbraw/zinc/56/26/85/415562685.db2.gz ZXOPMLAADYPQSJ-CQSZACIVSA-N -2 0 316.273 0.251 50 0 DCAARL CCOc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1C(=O)[O-] ZINC000095946385 415565219 /nfs/dbraw/zinc/56/52/19/415565219.db2.gz ZGELHHRZCBUEPE-UHFFFAOYSA-N -2 0 317.319 0.537 50 0 DCAARL Cc1cc(C(=O)N(C)CCC(=O)[O-])[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000262939023 597006448 /nfs/dbraw/zinc/00/64/48/597006448.db2.gz ZHWXXYOZCMVKLU-UHFFFAOYSA-N -2 0 306.278 0.291 50 0 DCAARL O=C([O-])C=CNc1cc(NC(=O)C=CC(=O)[O-])cc(C(=O)[O-])c1 ZINC000004081830 181070214 /nfs/dbraw/zinc/07/02/14/181070214.db2.gz CNVPYOXEMHYLAZ-MVJNYCIBSA-N -3 0 320.257 0.974 50 0 DCAARL Cn1[n-]c(C(=O)N2CCc3ccccc3[C@@H]2C(=O)[O-])cc1=O ZINC000585135104 396641399 /nfs/dbraw/zinc/64/13/99/396641399.db2.gz XYHXAEPYYQDCFK-CYBMUJFWSA-N -2 0 301.302 0.950 50 0 DCAARL O=C([O-])[C@@H]1[C@H](Cl)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000252623699 545974968 /nfs/dbraw/zinc/97/49/68/545974968.db2.gz OXONGXNEBYJSII-GQDCCPLBSA-N -3 0 300.694 0.758 50 0 DCAARL Cc1cc(NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)n(C)n1 ZINC000072292866 191110074 /nfs/dbraw/zinc/11/00/74/191110074.db2.gz ZZLUOGUIFZRYIM-UHFFFAOYSA-N -2 0 314.305 0.626 50 0 DCAARL O=C([O-])CS(=O)(=O)c1c(F)c(F)c(C(=O)[O-])c(F)c1F ZINC000012409795 395687617 /nfs/dbraw/zinc/68/76/17/395687617.db2.gz KOYYEGHJICHMLK-UHFFFAOYSA-N -2 0 316.184 0.800 50 0 DCAARL Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12 ZINC000001648147 395681018 /nfs/dbraw/zinc/68/10/18/395681018.db2.gz APRRQJCCBSJQOQ-UHFFFAOYSA-N -2 0 319.316 0.621 50 0 in-vitro DCAARL Nc1cc2c(O)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-] ZINC000001683643 395681191 /nfs/dbraw/zinc/68/11/91/395681191.db2.gz VNWVMZDJPMCAKD-UHFFFAOYSA-N -2 0 319.316 0.621 50 0 DCAARL O=C([O-])Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)[O-])c1 ZINC000020530565 415155399 /nfs/dbraw/zinc/15/53/99/415155399.db2.gz WXMZZDZYWDMHRB-UHFFFAOYSA-N -2 0 313.269 0.922 50 0 DCAARL Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12 ZINC000002163992 303494046 /nfs/dbraw/zinc/49/40/46/303494046.db2.gz NDYYJXGERWTRSD-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL COc1ccc(CC(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc1 ZINC001704326339 1179973882 /nfs/dbraw/zinc/97/38/82/1179973882.db2.gz VMRFFMLXJWWUKV-IYBDPMFKSA-N -2 0 319.313 0.626 50 0 DCAARL O=C([O-])Cn1nc(C2CCOCC2)nc1CCc1cc(=O)[n-]o1 ZINC000219631977 766274346 /nfs/dbraw/zinc/27/43/46/766274346.db2.gz YNXZBRWCJCOPRX-UHFFFAOYSA-N -2 0 322.321 0.323 50 0 DCAARL O=C(c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000003618328 181042424 /nfs/dbraw/zinc/04/24/24/181042424.db2.gz QWEQABDTQGHIMQ-GXTWGEPZSA-N -2 0 320.308 0.782 50 0 DCAARL O=C([O-])CCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)CCC(=O)[O-] ZINC000000142321 304045256 /nfs/dbraw/zinc/04/52/56/304045256.db2.gz KRMIVLQAOAGSSY-AOOOYVTPSA-N -2 0 314.338 0.260 50 0 DCAARL O=C([O-])/C=C/C(=O)Nc1ccccc1NC(=O)/C=C/C(=O)[O-] ZINC000000116571 395679839 /nfs/dbraw/zinc/67/98/39/395679839.db2.gz BUZUJIODQZZMDT-KQQUZDAGSA-N -2 0 304.258 0.845 50 0 DCAARL CC(C)C[C@@H](NC(=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(=O)[O-] ZINC000001733686 395681090 /nfs/dbraw/zinc/68/10/90/395681090.db2.gz NLBWWURQVQBCBC-AOOOYVTPSA-N -2 0 316.354 0.217 50 0 biogenic DCAARL C[C@@](CC[P@@](=O)([O-])O)(NC(=O)Cc1ccccc1)C(=O)[O-] ZINC000002139774 395681344 /nfs/dbraw/zinc/68/13/44/395681344.db2.gz YHHVYLNLHAWMIC-ZDUSSCGKSA-N -2 0 315.262 0.756 50 0 biogenic DCAARL Cc1nc(C)c(CC(=O)N2CCCC[C@]2(C)C(=O)[O-])c(=O)[nH]1 ZINC000215033750 416327068 /nfs/dbraw/zinc/32/70/68/416327068.db2.gz VZSRRFFBUDVDHB-OAHLLOKOSA-N -2 0 307.350 0.785 50 0 DCAARL Cc1cc(C)c(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c(=O)[nH]1 ZINC001704316272 1179971535 /nfs/dbraw/zinc/97/15/35/1179971535.db2.gz LGQCCYLFGCFCDG-GASCZTMLSA-N -2 0 320.301 0.406 50 0 DCAARL COCCN(C)S(=O)(=O)Nc1c(O)cccc1C(=O)OC ZINC000585119140 766286765 /nfs/dbraw/zinc/28/67/65/766286765.db2.gz SYXMCYSBOXWZTD-UHFFFAOYSA-N -2 0 318.351 0.414 50 0 DCAARL O=C([O-])[C@H](CS(=O)(=O)[O-])NC(=S)Nc1ccccc1 ZINC000022108931 395691677 /nfs/dbraw/zinc/69/16/77/395691677.db2.gz SNKZDMDOVUWMNM-QMMMGPOBSA-N -2 0 304.349 0.314 50 0 DCAARL CC(C)(C(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1)n1cccc1 ZINC001704307064 1179967829 /nfs/dbraw/zinc/96/78/29/1179967829.db2.gz SLWXQMBIPAFZDV-GASCZTMLSA-N -2 0 306.318 0.611 50 0 DCAARL CSCC[C@H](NC(=O)c1c(C(=O)[O-])cnn1C)C(=O)[O-] ZINC000036617529 182829120 /nfs/dbraw/zinc/82/91/20/182829120.db2.gz SMRURMNKQDHGIJ-ZETCQYMHSA-N -2 0 301.324 0.054 50 0 DCAARL Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1n[nH]c(=O)[n-]c1=O ZINC000000115590 395679862 /nfs/dbraw/zinc/67/98/62/395679862.db2.gz JDNYCMRXLPTTAM-UHFFFAOYSA-N -2 0 317.330 0.397 50 0 DCAARL Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(O)c12 ZINC000001566609 395681069 /nfs/dbraw/zinc/68/10/69/395681069.db2.gz ZUQOBHTUMCEQBG-UHFFFAOYSA-N -2 0 319.316 0.621 50 0 DCAARL COc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-] ZINC000003983247 395682558 /nfs/dbraw/zinc/68/25/58/395682558.db2.gz CVIJPJMBTSUMCJ-PRHODGIISA-N -2 0 313.331 0.947 50 0 DCAARL CCCC[C@@H](NC(=O)c1ncoc1COCC(=O)[O-])C(=O)[O-] ZINC000863981894 667205564 /nfs/dbraw/zinc/20/55/64/667205564.db2.gz SESYYLPZRNEODQ-MRVPVSSYSA-N -2 0 314.294 0.649 50 0 DCAARL Cn1cc(Cl)cc1C(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704316019 1179970875 /nfs/dbraw/zinc/97/08/75/1179970875.db2.gz SNEBJEQFBAPWLR-BETUJISGSA-N -2 0 312.709 0.680 50 0 DCAARL CCC[C@]1(C(=O)[O-])CCN(c2nc(C)cc(C(=O)[O-])n2)C[C@H]1O ZINC001704315714 1179971530 /nfs/dbraw/zinc/97/15/30/1179971530.db2.gz BXUFNCXVUOGKPY-ABAIWWIYSA-N -2 0 323.349 0.925 50 0 DCAARL Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(O)cc12 ZINC000142913648 186033609 /nfs/dbraw/zinc/03/36/09/186033609.db2.gz ZDICOWXGXUJGJW-UHFFFAOYSA-N -2 0 319.316 0.621 50 0 DCAARL O=C([O-])CCNS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000005603136 181262385 /nfs/dbraw/zinc/26/23/85/181262385.db2.gz IHUAOGQIXBLPRV-UHFFFAOYSA-N -2 0 307.711 0.791 50 0 DCAARL O=C(c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000101065550 395764311 /nfs/dbraw/zinc/76/43/11/395764311.db2.gz QWEQABDTQGHIMQ-JSGCOSHPSA-N -2 0 320.308 0.782 50 0 DCAARL Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12 ZINC000001686996 303497469 /nfs/dbraw/zinc/49/74/69/303497469.db2.gz PHZVGKMVVKFBCX-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL Cc1ncnc(C)c1C(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704315235 1179970789 /nfs/dbraw/zinc/97/07/89/1179970789.db2.gz YCUAMQCUJVKVEF-OKILXGFUSA-N -2 0 305.290 0.095 50 0 DCAARL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)/C=C\C(=O)[O-])cc1 ZINC000004464067 181110696 /nfs/dbraw/zinc/11/06/96/181110696.db2.gz XNJBIHVSRVILJD-SREVYHEPSA-N -2 0 312.303 0.091 50 0 DCAARL O=C(c1ccco1)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000004601087 181129223 /nfs/dbraw/zinc/12/92/23/181129223.db2.gz VOKDMUBTCYKEKH-DGCLKSJQSA-N -2 0 309.281 0.980 50 0 DCAARL O=C(COc1ccccc1P(=O)([O-])[O-])NC[C@@H]1CCCO1 ZINC000009486318 395685482 /nfs/dbraw/zinc/68/54/82/395685482.db2.gz CRYSMTUBZGNTHE-JTQLQIEISA-N -2 0 315.262 0.164 50 0 DCAARL Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000002566280 395681733 /nfs/dbraw/zinc/68/17/33/395681733.db2.gz KKOZKXBAPIYWAT-JTQLQIEISA-N -2 0 301.320 0.591 50 0 in-vitro DCAARL O=C([O-])CC1(CC(=O)[O-])O[C@H](C(Cl)(Cl)Cl)OC1=O ZINC000075253030 396178895 /nfs/dbraw/zinc/17/88/95/396178895.db2.gz IRZNVZNQPOORLA-ZCFIWIBFSA-N -2 0 321.496 0.944 50 0 DCAARL O=C1N=CN=C([O-])C1C(c1ccccc1)C1C(=O)N=CN=C1[O-] ZINC000018038129 304819587 /nfs/dbraw/zinc/81/95/87/304819587.db2.gz AKDGRTKGSCFZDZ-UHFFFAOYSA-N -2 0 312.285 0.445 50 0 DCAARL Cn1nnc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)n1 ZINC000218599011 568417544 /nfs/dbraw/zinc/41/75/44/568417544.db2.gz BZTTVKAJDQXWIW-UHFFFAOYSA-N -2 0 317.714 0.363 50 0 DCAARL CC(C)[C@H](NS(=O)(=O)c1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000000137368 180704953 /nfs/dbraw/zinc/70/49/53/180704953.db2.gz VQEQQLHFKDMDIE-JTQLQIEISA-N -2 0 301.320 0.772 50 0 DCAARL 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395679984 /nfs/dbraw/zinc/67/99/84/395679984.db2.gz KRMIVLQAOAGSSY-UWVGGRQHSA-N -2 0 314.338 0.260 50 0 DCAARL O=C([O-])C[C@H]1S/C(=N/N=C/c2ccccc2C(=O)[O-])NC1=O ZINC000005897783 395682844 /nfs/dbraw/zinc/68/28/44/395682844.db2.gz MXIIYCNBXSKMPF-ISKYKNHCSA-N -2 0 321.314 0.781 50 0 DCAARL Cn1nnc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)n1 ZINC000127094443 668151915 /nfs/dbraw/zinc/15/19/15/668151915.db2.gz CYNPLBJLMJMEIZ-QPJJXVBHSA-N -2 0 309.307 0.109 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)CCc1ccc(O)cc1)C2 ZINC001704309306 1179969481 /nfs/dbraw/zinc/96/94/81/1179969481.db2.gz NCQLJJYCZYYXLP-IYBDPMFKSA-N -2 0 319.313 0.713 50 0 DCAARL COc1ccc(C(=O)N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc1O ZINC001704331332 1179975372 /nfs/dbraw/zinc/97/53/72/1179975372.db2.gz RFWNCUNUWBALES-GASCZTMLSA-N -2 0 321.285 0.402 50 0 DCAARL Cc1ccccc1CC(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704335259 1179978085 /nfs/dbraw/zinc/97/80/85/1179978085.db2.gz BUEUORGJAIEHJK-IYBDPMFKSA-N -2 0 303.314 0.925 50 0 DCAARL O=C([O-])/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002292972 180918688 /nfs/dbraw/zinc/91/86/88/180918688.db2.gz VWVVZFXEUQGKTI-FYJFLYSWSA-N -2 0 302.286 0.921 50 0 DCAARL Cc1cccc(NC(=O)Cn2nnc(C(=O)[O-])c2C(=O)[O-])c1C ZINC000004969651 181181539 /nfs/dbraw/zinc/18/15/39/181181539.db2.gz WOVSGDAOZHGLIC-UHFFFAOYSA-N -2 0 318.289 0.930 50 0 DCAARL CCOc1ccc([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])cc1 ZINC000037731734 395728827 /nfs/dbraw/zinc/72/88/27/395728827.db2.gz MZEJNPAQQURARJ-SNVBAGLBSA-N -2 0 311.319 0.926 50 0 DCAARL O=C([O-])[C@@H]1[C@@H](Cl)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000252623698 545975077 /nfs/dbraw/zinc/97/50/77/545975077.db2.gz OXONGXNEBYJSII-DRCAAIHBSA-N -3 0 300.694 0.758 50 0 DCAARL Cn1nnc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)n1 ZINC000127094683 395915116 /nfs/dbraw/zinc/91/51/16/395915116.db2.gz DDTXWIXPQMCNQL-UHFFFAOYSA-N -2 0 317.714 0.363 50 0 DCAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@](C)(CO)S(=O)(=O)[O-] ZINC000140711620 395957014 /nfs/dbraw/zinc/95/70/14/395957014.db2.gz WCLOHCKSKIDBJY-YPMHNXCESA-N -2 0 312.347 0.664 50 0 DCAARL Cc1nc(=NC(=O)N[C@H](C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)[n-]n1C ZINC000653545538 418086468 /nfs/dbraw/zinc/08/64/68/418086468.db2.gz DORYXCFTASQSOV-FKTZTGRPSA-N -2 0 309.370 0.802 50 0 DCAARL Nc1cc(S(=O)(=O)[O-])c(N)c2ccc(S(=O)(=O)[O-])cc12 ZINC000002187456 303493966 /nfs/dbraw/zinc/49/39/66/303493966.db2.gz WSJRBNFRJWWYFV-UHFFFAOYSA-N -2 0 318.332 0.498 50 0 DCAARL O=C([O-])[C@@H]1[C@H](Cl)[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000252623700 545975091 /nfs/dbraw/zinc/97/50/91/545975091.db2.gz OXONGXNEBYJSII-RGJKWDFDSA-N -3 0 300.694 0.758 50 0 DCAARL O=C([O-])CNC(=O)CCCCCCCC(=O)NCC(=O)[O-] ZINC000004023164 181063429 /nfs/dbraw/zinc/06/34/29/181063429.db2.gz BTNOMERAILJNMK-UHFFFAOYSA-N -2 0 302.327 0.119 50 0 biogenic DCAARL C[C@@H](C(=O)[O-])N1C(=O)COc2ccc(C(=O)CCC(=O)[O-])cc21 ZINC000019775951 415152419 /nfs/dbraw/zinc/15/24/19/415152419.db2.gz BNIFCETXCGXWNQ-QMMMGPOBSA-N -2 0 321.285 0.933 50 0 DCAARL Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1 ZINC000001672949 303498593 /nfs/dbraw/zinc/49/85/93/303498593.db2.gz CMOLPZZVECHXKN-UHFFFAOYSA-N -2 0 303.317 0.915 50 0 DCAARL CCC[C@]1(C(=O)[O-])CN(c2nc(C)cc(C(=O)[O-])n2)CC[C@@H]1O ZINC001704305222 1179967878 /nfs/dbraw/zinc/96/78/78/1179967878.db2.gz OVWOGWQBSXXDEP-NHYWBVRUSA-N -2 0 323.349 0.925 50 0 DCAARL COC(=O)C1=C([O-])c2sccc2S(=O)(=O)N1CC(=O)[O-] ZINC000019894266 290926607 /nfs/dbraw/zinc/92/66/07/290926607.db2.gz ZPNVHAJLXWBFLG-UHFFFAOYSA-N -2 0 319.316 0.237 50 0 DCAARL O=C([O-])c1ccc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)cc1O ZINC000005347686 181233097 /nfs/dbraw/zinc/23/30/97/181233097.db2.gz WJRFGKVAGHNMIO-QMMMGPOBSA-N -2 0 310.287 0.771 50 0 DCAARL Nc1c2c(O)cccc2c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC000001566610 395680914 /nfs/dbraw/zinc/68/09/14/395680914.db2.gz ZFRBZRZEKIOGQI-UHFFFAOYSA-N -2 0 319.316 0.621 50 0 DCAARL CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000037828231 395729324 /nfs/dbraw/zinc/72/93/24/395729324.db2.gz ONFAOOKKYIVFNF-RNFRBKRXSA-N -2 0 307.331 0.664 50 0 DCAARL Nc1ccccc1-c1nnc([C@@H]2SC(=O)[N-]C2=O)c(=O)[n-]1 ZINC000408525835 534741718 /nfs/dbraw/zinc/74/17/18/534741718.db2.gz SZLRSIJSLUTWST-QMMMGPOBSA-N -2 0 303.303 0.851 50 0 DCAARL CCOc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000002641479 180943087 /nfs/dbraw/zinc/94/30/87/180943087.db2.gz CAXONEFXEQPHMD-JTQLQIEISA-N -2 0 317.319 0.292 50 0 DCAARL O=C([O-])[C@H](Cc1ccco1)[P@](=O)([O-])CN1CCOCC1 ZINC000004482267 181112903 /nfs/dbraw/zinc/11/29/03/181112903.db2.gz SPKUJLPWHOKKTM-NSHDSACASA-N -2 0 303.251 0.835 50 0 DCAARL O=C([O-])[C@@H](Cc1ccco1)[P@](=O)([O-])CN1CCOCC1 ZINC000004577689 181126750 /nfs/dbraw/zinc/12/67/50/181126750.db2.gz SPKUJLPWHOKKTM-LLVKDONJSA-N -2 0 303.251 0.835 50 0 DCAARL CCS(=O)(=O)c1ccc([O-])c(NC(=O)COCC(=O)[O-])c1 ZINC000000147859 395679971 /nfs/dbraw/zinc/67/99/71/395679971.db2.gz JDOVLFRUCHLNOW-UHFFFAOYSA-N -2 0 317.319 0.226 50 0 DCAARL O=P([O-])([O-])c1ccc(-c2ccc(P(=O)([O-])[O-])cc2)cc1 ZINC000001870275 395681318 /nfs/dbraw/zinc/68/13/18/395681318.db2.gz QWSZMKCGMDROKE-UHFFFAOYSA-N -4 0 314.170 0.960 50 0 DCAARL COc1ccc(OCC(=O)NN=C(CCC(=O)[O-])C(=O)[O-])cc1 ZINC000254735799 664365436 /nfs/dbraw/zinc/36/54/36/664365436.db2.gz WYVKQQOLPGIALB-UHFFFAOYSA-N -2 0 324.289 0.496 50 0 DCAARL COc1ccc(F)cc1C(=O)N1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704326054 1179973938 /nfs/dbraw/zinc/97/39/38/1179973938.db2.gz UVPSBOULCDKTME-GASCZTMLSA-N -2 0 323.276 0.836 50 0 DCAARL CC(C)n1cnc(S(=O)(=O)[N-]c2cc(C(=O)[O-])n(C)n2)c1 ZINC000584908764 766238293 /nfs/dbraw/zinc/23/82/93/766238293.db2.gz HVSWITJPLGTPIB-UHFFFAOYSA-N -2 0 313.339 0.697 50 0 DCAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@](C)(CO)S(=O)(=O)[O-] ZINC000140711289 395956756 /nfs/dbraw/zinc/95/67/56/395956756.db2.gz WCLOHCKSKIDBJY-DGCLKSJQSA-N -2 0 312.347 0.664 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)Cc1ccc(O)cc1)C2 ZINC001772701252 1157840375 /nfs/dbraw/zinc/84/03/75/1157840375.db2.gz KAPZGFROWWPHIZ-GASCZTMLSA-N -2 0 305.286 0.323 50 0 DCAARL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(C(=O)c1ccc(F)c(F)c1)C2 ZINC001704330274 1179975483 /nfs/dbraw/zinc/97/54/83/1179975483.db2.gz HTWMBXWKUKAEEN-OKILXGFUSA-N -2 0 311.240 0.966 50 0 DCAARL