smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2 ZINC000096930568 185132528 /nfs/dbraw/zinc/13/25/28/185132528.db2.gz JKACUXCTUOMLPE-BDAKNGLRSA-N -2 3 291.238 -0.184 50 0 CBAAHL COC(=O)[C@@]([O-])(c1c(C)[n-][nH]c1=O)C(F)(F)F ZINC000105254003 186048328 /nfs/dbraw/zinc/04/83/28/186048328.db2.gz OOAQRAILSQUTQG-FBCQKBJTSA-N -2 3 254.164 -0.425 50 0 CBAAHL CNC(=O)c1[n-]nnc1[N-]S(=O)(=O)c1ccccc1 ZINC000004499991 351318987 /nfs/dbraw/zinc/31/89/87/351318987.db2.gz IVWMQILSRCSYOE-UHFFFAOYSA-N -2 3 281.297 -0.035 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3)c(=O)c1-2 ZINC000100059401 351780341 /nfs/dbraw/zinc/78/03/41/351780341.db2.gz IHKLIUBWIVJJQB-ZJUUUORDSA-N -2 3 287.275 -0.015 50 0 CBAAHL O=C([O-])c1ccc(CNC(=O)CN2CC(=O)[N-]C2=O)cc1 ZINC000299749686 352729097 /nfs/dbraw/zinc/72/90/97/352729097.db2.gz LIDKERRJFOPYDY-UHFFFAOYSA-N -2 3 291.263 -0.447 50 0 CBAAHL O=C([O-])CC[C@@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O ZINC000050921595 304059283 /nfs/dbraw/zinc/05/92/83/304059283.db2.gz HGLMPMRTAQXYEM-QMMMGPOBSA-N -2 3 295.295 -0.077 50 0 CBAAHL NC(=O)C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000022143991 171356007 /nfs/dbraw/zinc/35/60/07/171356007.db2.gz ZOGWFTFUKWIUPV-SSDOTTSWSA-N -2 3 290.272 -0.567 50 0 CBAAHL C[C@H](O)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000022149679 171357826 /nfs/dbraw/zinc/35/78/26/171357826.db2.gz XCBFVCXWXPSUMC-FSPLSTOPSA-N -2 3 265.312 -0.140 50 0 CBAAHL COC(=O)[C@]([O-])(c1c(C)[n-][nH]c1=O)C(F)(F)F ZINC000105253999 186048784 /nfs/dbraw/zinc/04/87/84/186048784.db2.gz OOAQRAILSQUTQG-MHTLYPKNSA-N -2 3 254.164 -0.425 50 0 CBAAHL O=C([O-])CC[C@@](CC(=O)[O-])(C(=O)[O-])P(=O)([O-])[O-] ZINC000001850483 351306571 /nfs/dbraw/zinc/30/65/71/351306571.db2.gz SZHQPBJEOCHCKM-SSDOTTSWSA-N -5 3 270.130 -0.673 50 0 CBAAHL O=C([O-])CCCCCNC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000004593778 351321269 /nfs/dbraw/zinc/32/12/69/351321269.db2.gz JENYBQGBHAJBST-UHFFFAOYSA-N -2 3 269.257 -0.562 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2 ZINC000100059424 351780082 /nfs/dbraw/zinc/78/00/82/351780082.db2.gz IIIAVTLDDGZKOM-UWVGGRQHSA-N -2 3 287.275 -0.015 50 0 CBAAHL O=C([O-])c1ccc(NC(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000004717908 170004220 /nfs/dbraw/zinc/00/42/20/170004220.db2.gz IXBMYXAWEMTDPC-QMMMGPOBSA-N -2 3 277.236 -0.079 50 0 CBAAHL CC(C)C[C@H](NC(=O)C[C@@H]1NC(=O)[N-]C1=O)C(=O)[O-] ZINC000819967380 582546246 /nfs/dbraw/zinc/54/62/46/582546246.db2.gz UMFPPVCSUHKAAT-BQBZGAKWSA-N -2 3 271.273 -0.800 50 0 CBAAHL O=c1[n-]c(=O)c([C@@H](O)c2ccccc2O)c([O-])[nH]1 ZINC000000519710 351301558 /nfs/dbraw/zinc/30/15/58/351301558.db2.gz WPBASTUWPXAMBN-QMMMGPOBSA-N -2 3 250.210 -0.444 50 0 CBAAHL CC(=O)Nc1nc(-c2n[n-]c(NC(C)=O)n2)n[n-]1 ZINC000003141313 351311663 /nfs/dbraw/zinc/31/16/63/351311663.db2.gz FVPSEWPWXXHWGE-UHFFFAOYSA-N -2 3 250.222 -0.493 50 0 CBAAHL COC(=O)c1c[n-]nc1NC(=O)c1nccnc1C(=O)[O-] ZINC000031808405 351378579 /nfs/dbraw/zinc/37/85/79/351378579.db2.gz BGBFSVLVPSPDEH-UHFFFAOYSA-N -2 3 291.223 -0.063 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2 ZINC000018173377 351347555 /nfs/dbraw/zinc/34/75/55/351347555.db2.gz JKACUXCTUOMLPE-RKDXNWHRSA-N -2 3 291.238 -0.184 50 0 CBAAHL Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccn1 ZINC000018202748 351348085 /nfs/dbraw/zinc/34/80/85/351348085.db2.gz AUGBKGJWSRPUGP-UHFFFAOYSA-N -2 3 282.281 -0.433 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2 ZINC000017857875 351348156 /nfs/dbraw/zinc/34/81/56/351348156.db2.gz IIIAVTLDDGZKOM-NXEZZACHSA-N -2 3 287.275 -0.015 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2 ZINC000100059426 351780123 /nfs/dbraw/zinc/78/01/23/351780123.db2.gz IIIAVTLDDGZKOM-VHSXEESVSA-N -2 3 287.275 -0.015 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000100050495 351780219 /nfs/dbraw/zinc/78/02/19/351780219.db2.gz ITXFNELSVHJYDM-IUCAKERBSA-N -2 3 273.248 -0.323 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3C)c(=O)c1-2 ZINC000100059420 351780364 /nfs/dbraw/zinc/78/03/64/351780364.db2.gz IIIAVTLDDGZKOM-ZJUUUORDSA-N -2 3 287.275 -0.015 50 0 CBAAHL O=C(NCc1c[nH]c(=O)[n-]c1=O)c1ncccc1[O-] ZINC000215164290 352230705 /nfs/dbraw/zinc/23/07/05/352230705.db2.gz PRKWCYIWRGEAHK-UHFFFAOYSA-N -2 3 262.225 -0.906 50 0 CBAAHL O=c1nc2[n-]c(NCc3cccnc3)nnc-2c(=O)[n-]1 ZINC000006909180 170254476 /nfs/dbraw/zinc/25/44/76/170254476.db2.gz DHIZBPCQVFBLBM-UHFFFAOYSA-N -2 3 271.240 -0.179 50 0 CBAAHL CCCc1[n-][nH]c(=O)c1[C@]1(O)C(=O)[N-]C(=O)NC1=O ZINC000009694454 170384545 /nfs/dbraw/zinc/38/45/45/170384545.db2.gz MXXAFDSQEXNQOM-UHFFFAOYSA-N -2 3 268.229 -0.538 50 0 CBAAHL CCCc1[n-][nH]c(=O)c1[C@@]1(O)C(=O)[N-]C(=O)NC1=O ZINC000009694454 170384546 /nfs/dbraw/zinc/38/45/46/170384546.db2.gz MXXAFDSQEXNQOM-UHFFFAOYSA-N -2 3 268.229 -0.538 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2 ZINC000096930570 185132174 /nfs/dbraw/zinc/13/21/74/185132174.db2.gz UZXHCDQZRFNILM-RKDXNWHRSA-N -2 3 291.238 -0.184 50 0 CBAAHL CCOC(=O)Cc1nc2c(nc(NC)[n-]c2=O)[n-]c1=O ZINC000005728083 351324569 /nfs/dbraw/zinc/32/45/69/351324569.db2.gz DWJRSOPGGZBYJW-UHFFFAOYSA-N -2 3 279.256 -0.846 50 0 CBAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]Cc2cccnc2)c[nH]1 ZINC000032554069 351379133 /nfs/dbraw/zinc/37/91/33/351379133.db2.gz LNXXFLSVLVGGGQ-UHFFFAOYSA-N -2 3 282.281 -0.651 50 0 CBAAHL CCOC(=O)c1cnc(-n2[n-]c(C)cc2=O)[n-]c1=O ZINC000013597083 351337706 /nfs/dbraw/zinc/33/77/06/351337706.db2.gz UAAWALRVKREGDG-UHFFFAOYSA-N -2 3 264.241 -0.266 50 0 CBAAHL CN1C[C@@H](NC(=O)c2ccncc2[O-])C[C@H]1C(=O)[O-] ZINC000217213187 352232835 /nfs/dbraw/zinc/23/28/35/352232835.db2.gz COAZLMIOOSXSQW-CBAPKCEASA-N -2 3 265.269 -0.326 50 0 CBAAHL C[C@@]1(C(=O)[O-])CCCN(C(=O)Cc2c[nH]c(=O)[n-]c2=O)C1 ZINC000217750203 352233967 /nfs/dbraw/zinc/23/39/67/352233967.db2.gz CYRCWVBNTZQSTI-CYBMUJFWSA-N -2 3 295.295 -0.681 50 0 CBAAHL C[C@H](NS(=O)(=O)c1cccc(-c2nnn[n-]2)c1)C(=O)[O-] ZINC000521398476 354570564 /nfs/dbraw/zinc/57/05/64/354570564.db2.gz JFZPCBPEPNJAFI-LURJTMIESA-N -2 3 297.296 -0.382 50 0 CBAAHL C[C@H](NS(=O)(=O)c1cccc(-c2nn[n-]n2)c1)C(=O)[O-] ZINC000521398476 354570565 /nfs/dbraw/zinc/57/05/65/354570565.db2.gz JFZPCBPEPNJAFI-LURJTMIESA-N -2 3 297.296 -0.382 50 0 CBAAHL CC(C)C[C@H](CC(=O)[O-])NC(=O)CN1CC(=O)[N-]C1=O ZINC000426502879 279120023 /nfs/dbraw/zinc/12/00/23/279120023.db2.gz JMZLUOIFMSLJOM-MRVPVSSYSA-N -2 3 285.300 -0.456 50 0 CBAAHL O=C([O-])[C@H](CO)NS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725376292 790820036 /nfs/dbraw/zinc/82/00/36/790820036.db2.gz ULGPRQVODLUEBM-VIFPVBQESA-N -2 3 287.293 -0.766 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2 ZINC000096930569 185132208 /nfs/dbraw/zinc/13/22/08/185132208.db2.gz UZXHCDQZRFNILM-DTWKUNHWSA-N -2 3 291.238 -0.184 50 0 CBAAHL CCOC([O-])=NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000010861794 351329616 /nfs/dbraw/zinc/32/96/16/351329616.db2.gz HSWWCHOXVDPJDW-UHFFFAOYSA-N -2 3 272.286 -0.283 50 0 CBAAHL CCOC(=O)[N-]C(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000010861794 351329619 /nfs/dbraw/zinc/32/96/19/351329619.db2.gz HSWWCHOXVDPJDW-UHFFFAOYSA-N -2 3 272.286 -0.283 50 0 CBAAHL CCn1c(=O)n(C)c(=O)c2c([O-])c3nn[n-]c3nc21 ZINC000075259928 351666723 /nfs/dbraw/zinc/66/67/23/351666723.db2.gz RKTSWXYGFKAOIW-UHFFFAOYSA-N -2 3 262.229 -0.908 50 0 CBAAHL CC(=O)Nc1nc([O-])c(CCCCC(=O)[O-])c(=O)[n-]1 ZINC000100689973 351781605 /nfs/dbraw/zinc/78/16/05/351781605.db2.gz PKEQSGHRSSSKFF-UHFFFAOYSA-N -3 3 269.257 -0.604 50 0 CBAAHL N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000004762006 170013630 /nfs/dbraw/zinc/01/36/30/170013630.db2.gz JXWLMUIXUXLIJR-MNOVXSKESA-N -2 3 294.307 -0.009 50 0 endogenous,in-man CBAAHL Cc1ccc(C[N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)cc1 ZINC000004480000 351318531 /nfs/dbraw/zinc/31/85/31/351318531.db2.gz DUGBEGBAMJBHPY-UHFFFAOYSA-N -2 3 295.320 -0.150 50 0 CBAAHL O=C([O-])[C@@H]1COCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000088375861 351724928 /nfs/dbraw/zinc/72/49/28/351724928.db2.gz GZDNOFVRMBFKKO-JTQLQIEISA-N -2 3 276.252 -0.117 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100047733 351780297 /nfs/dbraw/zinc/78/02/97/351780297.db2.gz CFTPNZHESBDDTO-UWVGGRQHSA-N -2 3 287.275 -0.015 50 0 CBAAHL C[C@]1(C(=O)[O-])CCCN(C(=O)Cc2c[nH]c(=O)[n-]c2=O)C1 ZINC000217750282 352234007 /nfs/dbraw/zinc/23/40/07/352234007.db2.gz CYRCWVBNTZQSTI-ZDUSSCGKSA-N -2 3 295.295 -0.681 50 0 CBAAHL NC(=O)C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)[O-] ZINC000022143993 171355757 /nfs/dbraw/zinc/35/57/57/171355757.db2.gz ZOGWFTFUKWIUPV-ZETCQYMHSA-N -2 3 290.272 -0.567 50 0 CBAAHL Cc1[nH]nc(S(=O)(=O)[N-]C[C@H]2CCCO2)c1C(=O)[O-] ZINC000888104947 584483321 /nfs/dbraw/zinc/48/33/21/584483321.db2.gz RUQNGCOPDUSPPN-SSDOTTSWSA-N -2 3 289.313 -0.126 50 0 CBAAHL Cn1c([C@@H](O)[C@H](O)c2n[n-]c(=S)n2C)n[n-]c1=S ZINC000085392041 179048377 /nfs/dbraw/zinc/04/83/77/179048377.db2.gz PMWUQCUHFAREBF-IMJSIDKUSA-N -2 3 288.358 -0.338 50 0 CBAAHL O=C([O-])Cn1cc(I)c(=O)[n-]c1=O ZINC000001204631 351302430 /nfs/dbraw/zinc/30/24/30/351302430.db2.gz MDDICWDYBXXXBA-UHFFFAOYSA-N -2 3 296.020 -0.774 50 0 CBAAHL O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] ZINC000001531009 351303728 /nfs/dbraw/zinc/30/37/28/351303728.db2.gz IIDJRNMFWXDHID-UHFFFAOYSA-N -4 3 283.113 -0.374 50 0 fda CBAAHL O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1cccs1 ZINC000032917473 351381353 /nfs/dbraw/zinc/38/13/53/351381353.db2.gz OXGPQSRDCMJDSF-UHFFFAOYSA-N -2 3 278.311 -0.773 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2 ZINC000018173167 351347438 /nfs/dbraw/zinc/34/74/38/351347438.db2.gz UZXHCDQZRFNILM-BDAKNGLRSA-N -2 3 291.238 -0.184 50 0 CBAAHL CN1CCOc2ccc(S(=O)(=O)[N-]c3nn[n-]n3)cc21 ZINC000071446872 351644605 /nfs/dbraw/zinc/64/46/05/351644605.db2.gz AAQDOPODDXAYDL-UHFFFAOYSA-N -2 3 296.312 -0.171 50 0 CBAAHL CN1CCOc2ccc(S(=O)(=O)[N-]c3nnn[n-]3)cc21 ZINC000071446872 351644608 /nfs/dbraw/zinc/64/46/08/351644608.db2.gz AAQDOPODDXAYDL-UHFFFAOYSA-N -2 3 296.312 -0.171 50 0 CBAAHL N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004534012 372752444 /nfs/dbraw/zinc/75/24/44/372752444.db2.gz YZQCXOFQZKCETR-ZJUUUORDSA-N -2 3 280.280 -0.400 50 0 endogenous,in-man CBAAHL CCn1cc(S(=O)(=O)[N-][C@H](C)C(=O)[O-])nc1C ZINC000050265439 220194882 /nfs/dbraw/zinc/19/48/82/220194882.db2.gz SJUNCKFBLOYZAS-ZCFIWIBFSA-N -2 3 261.303 -0.037 50 0 CBAAHL O=C([O-])CC1(NC(=O)CN2CC(=O)[N-]C2=O)CCCCC1 ZINC000426689799 220580656 /nfs/dbraw/zinc/58/06/56/220580656.db2.gz AVCYCQRTYLTIKF-UHFFFAOYSA-N -2 3 297.311 -0.168 50 0 CBAAHL CN(C)C[P@@](=O)([O-])C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000020264671 289223296 /nfs/dbraw/zinc/22/32/96/289223296.db2.gz GNRDXEFFZNXAFL-ZCFIWIBFSA-N -3 3 253.191 -0.049 50 0 CBAAHL CN(C)C[P@](=O)([O-])C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000020264671 289223298 /nfs/dbraw/zinc/22/32/98/289223298.db2.gz GNRDXEFFZNXAFL-ZCFIWIBFSA-N -3 3 253.191 -0.049 50 0 CBAAHL N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004534013 303479342 /nfs/dbraw/zinc/47/93/42/303479342.db2.gz YZQCXOFQZKCETR-NXEZZACHSA-N -2 3 280.280 -0.400 50 0 endogenous,in-man CBAAHL O=C([O-])c1ccc(NC(=O)Cn2cnnn2)c([O-])c1 ZINC000000046831 351298482 /nfs/dbraw/zinc/29/84/82/351298482.db2.gz ACKHKSSKSOTEBG-UHFFFAOYSA-N -2 3 263.213 -0.284 50 0 CBAAHL O=C([O-])CC[C@](CC(=O)[O-])(C(=O)[O-])P(=O)([O-])[O-] ZINC000001850484 351307003 /nfs/dbraw/zinc/30/70/03/351307003.db2.gz SZHQPBJEOCHCKM-ZETCQYMHSA-N -5 3 270.130 -0.673 50 0 CBAAHL O=c1c(=O)c2c1NCCCN2CCP(=O)([O-])[O-] ZINC000026496985 351367322 /nfs/dbraw/zinc/36/73/22/351367322.db2.gz BDABGOLMYNHHTR-UHFFFAOYSA-N -2 3 260.186 -0.918 50 0 investigational CBAAHL Cc1[n-]n(-c2nc3c(c(=O)[n-]2)CCC3)c(=O)c1CCO ZINC000016958532 351344958 /nfs/dbraw/zinc/34/49/58/351344958.db2.gz QABAVMUVVKBDCW-UHFFFAOYSA-N -2 3 276.296 -0.007 50 0 CBAAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000061721511 351571198 /nfs/dbraw/zinc/57/11/98/351571198.db2.gz HGMIOBADWSHESY-WDSKDSINSA-N -2 3 267.241 -0.642 50 0 CBAAHL CN1C[C@H](NC(=O)c2ncccc2[O-])C[C@H]1C(=O)[O-] ZINC000299780179 352729869 /nfs/dbraw/zinc/72/98/69/352729869.db2.gz KEOVUGBVSVINCN-SFYZADRCSA-N -2 3 265.269 -0.326 50 0 CBAAHL COCCN(CC(=O)[O-])C(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000426604575 354243184 /nfs/dbraw/zinc/24/31/84/354243184.db2.gz RBHRFBAERZSCER-UHFFFAOYSA-N -2 3 297.311 -0.099 50 0 CBAAHL [NH3+][C@@H](CCCC[C@@H](C(=O)[O-])P(=O)([O-])[O-])C(=O)[O-] ZINC000002139781 372752538 /nfs/dbraw/zinc/75/25/38/372752538.db2.gz MBNZSMCURPDTOH-WDSKDSINSA-N -3 3 269.190 -0.410 50 0 CBAAHL CN(C)C[P@@](=O)([O-])C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000020264675 289223465 /nfs/dbraw/zinc/22/34/65/289223465.db2.gz GNRDXEFFZNXAFL-LURJTMIESA-N -3 3 253.191 -0.049 50 0 CBAAHL CN(C)C[P@](=O)([O-])C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000020264675 289223466 /nfs/dbraw/zinc/22/34/66/289223466.db2.gz GNRDXEFFZNXAFL-LURJTMIESA-N -3 3 253.191 -0.049 50 0 CBAAHL 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/nfs/dbraw/zinc/31/89/16/351318916.db2.gz CFTPNZHESBDDTO-VHSXEESVSA-N -2 3 287.275 -0.015 50 0 CBAAHL O=C1[N-]C(=O)C(=CNc2ccc([N+](=O)[O-])cc2[O-])C(=O)N1 ZINC000006996988 351325644 /nfs/dbraw/zinc/32/56/44/351325644.db2.gz VGBNIIAKKSGODQ-UHFFFAOYSA-N -2 3 292.207 -0.038 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(F)cc3)c(=O)c1-2 ZINC000018173379 351347941 /nfs/dbraw/zinc/34/79/41/351347941.db2.gz JKACUXCTUOMLPE-IUCAKERBSA-N -2 3 291.238 -0.184 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100047736 351780261 /nfs/dbraw/zinc/78/02/61/351780261.db2.gz CFTPNZHESBDDTO-NXEZZACHSA-N -2 3 287.275 -0.015 50 0 CBAAHL CCOC(=O)C(Sc1n[nH]c(=O)[n-]c1=O)=C(C)[O-] ZINC000100283524 351780907 /nfs/dbraw/zinc/78/09/07/351780907.db2.gz QTCRRSZQVNDFQE-SNAWJCMRSA-N -2 3 273.270 -0.097 50 0 CBAAHL Cc1cccc[n+]1CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000020502353 171227863 /nfs/dbraw/zinc/22/78/63/171227863.db2.gz NNBSEZAVDGWBLS-UHFFFAOYSA-O -3 3 282.149 -0.036 50 0 CBAAHL C[C@@H](O)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000022149674 171357985 /nfs/dbraw/zinc/35/79/85/171357985.db2.gz XCBFVCXWXPSUMC-VDTYLAMSSA-N -2 3 265.312 -0.140 50 0 CBAAHL O=C([O-])[C@@H](CO)NS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725376291 790819735 /nfs/dbraw/zinc/81/97/35/790819735.db2.gz ULGPRQVODLUEBM-SECBINFHSA-N -2 3 287.293 -0.766 50 0 CBAAHL CC(C)[C@H]([N-]S(=O)(=O)c1cn(C)cn1)C(=O)[O-] ZINC000052096054 351516911 /nfs/dbraw/zinc/51/69/11/351516911.db2.gz DTMPXSUVJDVFSW-QMMMGPOBSA-N -2 3 261.303 -0.192 50 0 CBAAHL O=C([O-])[C@H]1COCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000088375859 351725314 /nfs/dbraw/zinc/72/53/14/351725314.db2.gz GZDNOFVRMBFKKO-SNVBAGLBSA-N -2 3 276.252 -0.117 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100047731 351780388 /nfs/dbraw/zinc/78/03/88/351780388.db2.gz CFTPNZHESBDDTO-ZJUUUORDSA-N -2 3 287.275 -0.015 50 0 CBAAHL O=C([O-])CC[C@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O ZINC000050921593 304062419 /nfs/dbraw/zinc/06/24/19/304062419.db2.gz HGLMPMRTAQXYEM-MRVPVSSYSA-N -2 3 295.295 -0.077 50 0 CBAAHL N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002384846 372753534 /nfs/dbraw/zinc/75/35/34/372753534.db2.gz JXWLMUIXUXLIJR-QWRGUYRKSA-N -2 3 294.307 -0.009 50 0 endogenous,in-man CBAAHL O=C([O-])[C@@H](O)CNS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725376242 790819679 /nfs/dbraw/zinc/81/96/79/790819679.db2.gz TXXXFBZYRWLHFG-VIFPVBQESA-N -2 3 287.293 -0.766 50 0 CBAAHL Cn1c2nc(SCCC(=O)[O-])[n-]c2c(=O)[nH]c1=O ZINC000000315563 351300442 /nfs/dbraw/zinc/30/04/42/351300442.db2.gz GAXJNUPAJYDNTQ-UHFFFAOYSA-N -2 3 270.270 -0.483 50 0 CBAAHL Cn1c2[n-]c(SCCC(=O)[O-])nc2c(=O)[nH]c1=O ZINC000000315563 351300444 /nfs/dbraw/zinc/30/04/44/351300444.db2.gz GAXJNUPAJYDNTQ-UHFFFAOYSA-N -2 3 270.270 -0.483 50 0 CBAAHL Cc1ncc2c(c1[O-])[C@@H](c1c([O-])[nH]c(=O)n(C)c1=O)OC2 ZINC000000490664 351301593 /nfs/dbraw/zinc/30/15/93/351301593.db2.gz AYEFTMIFJPPRJO-JTQLQIEISA-N -2 3 291.263 -0.192 50 0 CBAAHL Cc1ncc2c(c1[O-])[C@@H](c1c(=O)[nH]c(=O)n(C)c1[O-])OC2 ZINC000000490664 351301595 /nfs/dbraw/zinc/30/15/95/351301595.db2.gz AYEFTMIFJPPRJO-JTQLQIEISA-N -2 3 291.263 -0.192 50 0 CBAAHL O=c1[n-]c(=O)c([C@H](O)c2ccccc2O)c([O-])[nH]1 ZINC000000519711 351301680 /nfs/dbraw/zinc/30/16/80/351301680.db2.gz WPBASTUWPXAMBN-MRVPVSSYSA-N -2 3 250.210 -0.444 50 0 CBAAHL CC(C)OCCC[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033327129 351382690 /nfs/dbraw/zinc/38/26/90/351382690.db2.gz ZRRCYQUUNUDCDK-UHFFFAOYSA-N -2 3 291.329 -0.431 50 0 CBAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]CCc2ccccc2)c[nH]1 ZINC000033327116 351383393 /nfs/dbraw/zinc/38/33/93/351383393.db2.gz FDDSLIGZVWRPSF-UHFFFAOYSA-N -2 3 295.320 -0.004 50 0 CBAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)N1CCOCC1 ZINC000017919016 351347602 /nfs/dbraw/zinc/34/76/02/351347602.db2.gz CKXLODSMJVZEJZ-UHFFFAOYSA-N -2 3 271.298 -0.574 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3F)c(=O)c1-2 ZINC000018173169 351348405 /nfs/dbraw/zinc/34/84/05/351348405.db2.gz UZXHCDQZRFNILM-IUCAKERBSA-N -2 3 291.238 -0.184 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C)c3)c(=O)c1-2 ZINC000100059404 351780038 /nfs/dbraw/zinc/78/00/38/351780038.db2.gz IHKLIUBWIVJJQB-UWVGGRQHSA-N -2 3 287.275 -0.015 50 0 CBAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000100050498 351780268 /nfs/dbraw/zinc/78/02/68/351780268.db2.gz ITXFNELSVHJYDM-BDAKNGLRSA-N -2 3 273.248 -0.323 50 0 CBAAHL CCc1nc(C)c(CC(=O)NCC(=O)[O-])c(=O)[n-]1 ZINC000426428181 354241803 /nfs/dbraw/zinc/24/18/03/354241803.db2.gz AMSBROGGCLKPBJ-UHFFFAOYSA-N -2 3 253.258 -0.204 50 0 CBAAHL [NH3+][C@H](CCCC[C@H](C(=O)[O-])P(=O)([O-])[O-])C(=O)[O-] ZINC000002139785 372752847 /nfs/dbraw/zinc/75/28/47/372752847.db2.gz MBNZSMCURPDTOH-PHDIDXHHSA-N -3 3 269.190 -0.410 50 0 CBAAHL N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000003645672 372753091 /nfs/dbraw/zinc/75/30/91/372753091.db2.gz YZQCXOFQZKCETR-UWVGGRQHSA-N -2 3 280.280 -0.400 50 0 endogenous,in-man CBAAHL CC(=O)NCC[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000013308475 351336250 /nfs/dbraw/zinc/33/62/50/351336250.db2.gz PFVRKBQWOLZEPV-UHFFFAOYSA-N -2 3 292.338 -0.139 50 0 CBAAHL CC1(C)[C@H](C(=O)Nc2c[nH]c(=O)[n-]c2=O)[C@@H]1C(=O)[O-] ZINC000061721509 351570903 /nfs/dbraw/zinc/57/09/03/351570903.db2.gz HGMIOBADWSHESY-NTSWFWBYSA-N -2 3 267.241 -0.642 50 0 CBAAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000061721510 351571150 /nfs/dbraw/zinc/57/11/50/351571150.db2.gz HGMIOBADWSHESY-PHDIDXHHSA-N -2 3 267.241 -0.642 50 0 CBAAHL CN1C[C@@H](NC(=O)c2ccc([O-])cn2)C[C@H]1C(=O)[O-] ZINC000217183856 352232135 /nfs/dbraw/zinc/23/21/35/352232135.db2.gz ZMIDMGQAQUXZAG-XVKPBYJWSA-N -2 3 265.269 -0.326 50 0 CBAAHL N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004534014 372752777 /nfs/dbraw/zinc/75/27/77/372752777.db2.gz YZQCXOFQZKCETR-VHSXEESVSA-N -2 3 280.280 -0.400 50 0 endogenous,in-man CBAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]C2CCCC2)c[nH]1 ZINC000005187513 170074967 /nfs/dbraw/zinc/07/49/67/170074967.db2.gz XVYQQXPWQYXGOE-UHFFFAOYSA-N -2 3 259.287 -0.716 50 0 CBAAHL CC(=O)NCc1ccc(S(=O)(=O)[N-]CC(=O)[O-])s1 ZINC000071372306 176137573 /nfs/dbraw/zinc/13/75/73/176137573.db2.gz DTQBRUSKBVZGRN-UHFFFAOYSA-N -2 3 292.338 -0.253 50 0 CBAAHL Cc1ccc(NC(=O)c2c([O-])[nH]c(=O)[n-]c2=O)cc1 ZINC000104095685 419479589 /nfs/dbraw/zinc/47/95/89/419479589.db2.gz VOOFBTWTNZFNKS-UHFFFAOYSA-N -2 3 261.237 -0.084 50 0 CBAAHL CC(C)C[C@@H](NC(=O)C[C@@H]1NC(=O)[N-]C1=O)C(=O)[O-] ZINC000819967381 582546307 /nfs/dbraw/zinc/54/63/07/582546307.db2.gz UMFPPVCSUHKAAT-NKWVEPMBSA-N -2 3 271.273 -0.800 50 0 CBAAHL