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-])c1ccc(OCCCSc2nccc(=O)[n-]2)cc1 ZINC000020396997 182214110 /nfs/dbraw/zinc/21/41/10/182214110.db2.gz ICHVTLNKCNMAAP-UHFFFAOYSA-N -2 1 306.343 2.029 10 0 DEAEML C[C@H]1CC[C@@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)C1 ZINC000162560636 197575114 /nfs/dbraw/zinc/57/51/14/197575114.db2.gz IWZROBISKQLMIU-IONNQARKSA-N -2 1 319.329 2.130 10 0 DEAEML Cc1ccccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1N ZINC000088715075 185262752 /nfs/dbraw/zinc/26/27/52/185262752.db2.gz PPCWXERJXCWFDE-UHFFFAOYSA-N -2 1 306.343 2.076 10 0 DEAEML CC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)c1cc(Cl)ccc1[O-] ZINC000111413524 185594126 /nfs/dbraw/zinc/59/41/26/185594126.db2.gz PDOUQKACPWQGFV-KOLCDFICSA-N -2 1 315.778 2.424 10 0 DEAEML Nc1c(CC(=O)[O-])cc(Cl)cc1C(=O)c1ccc([O-])cc1 ZINC000028771909 401853495 /nfs/dbraw/zinc/85/34/95/401853495.db2.gz MNFMLKDTODVPEC-UHFFFAOYSA-N -2 1 305.717 2.486 10 0 DEAEML CCC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132806205 196285875 /nfs/dbraw/zinc/28/58/75/196285875.db2.gz XINVVADFWODBTF-JQWIXIFHSA-N -2 1 313.350 2.300 10 0 DEAEML Cc1nsc(N(C)C(=O)c2cc(F)ccc2[O-])c1C(=O)[O-] ZINC000132822793 196287407 /nfs/dbraw/zinc/28/74/07/196287407.db2.gz JAAQXNACRXIUTP-UHFFFAOYSA-N -2 1 310.306 2.271 10 0 DEAEML CC(C)c1c([O-])nc(-c2ncccc2Br)[n-]c1=O ZINC000139987791 186025308 /nfs/dbraw/zinc/02/53/08/186025308.db2.gz WXOMCKFGDTYNGL-UHFFFAOYSA-N -2 1 310.151 2.423 10 0 DEAEML CC(C)[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132807498 196286209 /nfs/dbraw/zinc/28/62/09/196286209.db2.gz BPLNWABZSDBHMI-MFKMUULPSA-N -2 1 313.350 2.156 10 0 DEAEML C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc[nH]c2)cc1 ZINC000164458090 186159092 /nfs/dbraw/zinc/15/90/92/186159092.db2.gz IPSQGDKXXRNCKQ-SNVBAGLBSA-N -2 1 308.359 2.394 10 0 DEAEML O=C([O-])c1cnc(-c2sccc2Br)[n-]c1=O ZINC000669378670 540823494 /nfs/dbraw/zinc/82/34/94/540823494.db2.gz MCGSAWXYRHDJRR-UHFFFAOYSA-N -2 1 301.121 2.371 10 0 DEAEML O=C([O-])c1ccc(CNC(=O)c2ccc(Cl)cc2[O-])cn1 ZINC000159905775 197372838 /nfs/dbraw/zinc/37/28/38/197372838.db2.gz MAACTGBVWNNDMZ-UHFFFAOYSA-N -2 1 306.705 2.069 10 0 DEAEML CCC[C@H]1CC[C@@H](C(=O)[O-])[C@H](Sc2nc(N)cc(=O)[n-]2)C1 ZINC000062766917 184252595 /nfs/dbraw/zinc/25/25/95/184252595.db2.gz VVOJNAGHGZNDFK-IVZWLZJFSA-N -2 1 311.407 2.114 10 0 DEAEML NC(=O)c1cc2ccc([O-])cc2o/c1=N\c1ccc(C(=O)[O-])cc1 ZINC000020616625 303341494 /nfs/dbraw/zinc/34/14/94/303341494.db2.gz DHLRFBQYYNSJBQ-MNDPQUGUSA-N -2 1 324.292 2.168 10 0 DEAEML COC1=C([O-])C2=C([O-])C(=O)C(c3ccc(O)cc3)OC2=CC1=O ZINC000002583586 401715246 /nfs/dbraw/zinc/71/52/46/401715246.db2.gz OGQSUSFDBWGFFJ-UHFFFAOYSA-N -2 1 316.265 2.291 10 0 endogenous,in-man DEAEML O=[P@]([O-])(O)CCCCCCCCCCS(=O)(=O)[O-] ZINC000584617564 337373124 /nfs/dbraw/zinc/37/31/24/337373124.db2.gz AXDQEOMRVOYYFJ-UHFFFAOYSA-N -2 1 302.329 2.173 10 0 DEAEML C[C@H](CC[N-]S(=O)(=O)c1cc(F)ccc1F)CCC(=O)[O-] ZINC000079062988 185151708 /nfs/dbraw/zinc/15/17/08/185151708.db2.gz ZVXUFRODYVAKCT-VIFPVBQESA-N -2 1 321.345 2.134 10 0 DEAEML CC(C)[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132806872 196285789 /nfs/dbraw/zinc/28/57/89/196285789.db2.gz BPLNWABZSDBHMI-GXFFZTMASA-N -2 1 313.350 2.156 10 0 DEAEML CC[C@H](Oc1cccc(C=C2SC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000016905243 182064310 /nfs/dbraw/zinc/06/43/10/182064310.db2.gz CWUIMVWLCDMAJD-VUBLIPMDSA-N -2 1 307.327 2.253 10 0 DEAEML CCC[C@@H]([N-]S(=O)(=O)c1c(F)cccc1Cl)C(=O)[O-] ZINC000262382176 145280292 /nfs/dbraw/zinc/28/02/92/145280292.db2.gz HDRRNFPGFMFJAI-SECBINFHSA-N -2 1 309.746 2.011 10 0 DEAEML O=C([O-])CN(CC(F)(F)F)C(=O)c1ccc(Cl)cc1[O-] ZINC000092435917 185318151 /nfs/dbraw/zinc/31/81/51/185318151.db2.gz KUPGWYQFYAEXSC-UHFFFAOYSA-N -2 1 311.643 2.135 10 0 DEAEML Cc1nc(-c2sccc2Br)[n-]c(=O)c1C(=O)[O-] ZINC000111530214 185610667 /nfs/dbraw/zinc/61/06/67/185610667.db2.gz WHACQRNORCBZAS-UHFFFAOYSA-N -2 1 315.148 2.268 10 0 DEAEML CCCc1cc(=O)[n-]c(SC[C@@H](C(=O)[O-])C(F)(F)F)n1 ZINC000126925923 185904503 /nfs/dbraw/zinc/90/45/03/185904503.db2.gz VAOANANNWDNCNY-ZETCQYMHSA-N -2 1 310.297 2.078 10 0 DEAEML O=C([O-])c1cnc(-c2cc(F)ccc2C(F)(F)F)[n-]c1=O ZINC000164204475 186151748 /nfs/dbraw/zinc/15/17/48/186151748.db2.gz AVAPMYVYYQPTRN-UHFFFAOYSA-N -2 1 302.183 2.293 10 0 DEAEML Cc1nc(-c2ccccc2Br)[n-]c(=O)c1CC(=O)[O-] ZINC000043560875 183371155 /nfs/dbraw/zinc/37/11/55/183371155.db2.gz HXGRSWLYTDTEMM-UHFFFAOYSA-N -2 1 323.146 2.135 10 0 DEAEML C[C@](NC(=O)c1ccc(Cl)cc1[O-])(C(=O)[O-])C(F)(F)F ZINC000094218074 193349150 /nfs/dbraw/zinc/34/91/50/193349150.db2.gz ROBKERKVOADLOS-JTQLQIEISA-N -2 1 311.643 2.181 10 0 DEAEML O=C([O-])c1ccc(CNC(=O)c2cc(Cl)ccc2[O-])cn1 ZINC000159925063 197374124 /nfs/dbraw/zinc/37/41/24/197374124.db2.gz SRQRNKDHFQVROA-UHFFFAOYSA-N -2 1 306.705 2.069 10 0 DEAEML Cc1cc(C)cc(S(=O)(=O)[N-]c2ccnc(C(=O)[O-])c2)c1 ZINC000110966534 194375296 /nfs/dbraw/zinc/37/52/96/194375296.db2.gz HJQWMTKCSSBJRO-UHFFFAOYSA-N -2 1 306.343 2.197 10 0 DEAEML O=C([O-])c1ccnc(CNC(=O)c2ccc(Cl)cc2[O-])c1 ZINC000129486460 196052290 /nfs/dbraw/zinc/05/22/90/196052290.db2.gz JARUGMAYNQRFEF-UHFFFAOYSA-N -2 1 306.705 2.069 10 0 DEAEML CC(C)C[C@@H]([N-]S(=O)(=O)c1c(F)cccc1Cl)C(=O)[O-] ZINC000262484837 279003097 /nfs/dbraw/zinc/00/30/97/279003097.db2.gz WIDSQKGBZPMCOD-SNVBAGLBSA-N -2 1 323.773 2.257 10 0 DEAEML CCCc1cc(=O)[n-]c(Sc2ccc(C(=O)[O-])c(C)n2)n1 ZINC000147583927 186040998 /nfs/dbraw/zinc/04/09/98/186040998.db2.gz CYFFFPJNZCTKSQ-UHFFFAOYSA-N -2 1 305.359 2.275 10 0 DEAEML Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccncc1C ZINC000111043383 194386133 /nfs/dbraw/zinc/38/61/33/194386133.db2.gz UVPZNEUCZOZLEL-UHFFFAOYSA-N -2 1 312.372 2.259 10 0 DEAEML C[C@@H](NC(=O)c1cc(F)ccc1[O-])c1nc(C(=O)[O-])cs1 ZINC000132821294 196287445 /nfs/dbraw/zinc/28/74/45/196287445.db2.gz JTPAYEBPWBSTPK-ZCFIWIBFSA-N -2 1 310.306 2.177 10 0 DEAEML O=S(=O)(CC1CC1)[N-]c1cccc(Br)c1[O-] ZINC000133882299 196343058 /nfs/dbraw/zinc/34/30/58/196343058.db2.gz NIBFAGHWFUMORF-UHFFFAOYSA-N -2 1 306.181 2.306 10 0 DEAEML COc1ccc(CSc2nc(C)cc(=O)[n-]2)cc1C(=O)[O-] ZINC000087832194 185232339 /nfs/dbraw/zinc/23/23/39/185232339.db2.gz WJLMJVZVMBFWET-UHFFFAOYSA-N -2 1 306.343 2.077 10 0 DEAEML Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2N)c1 ZINC000129073640 196017173 /nfs/dbraw/zinc/01/71/73/196017173.db2.gz SNGPOKUZCQZGOM-UHFFFAOYSA-N -2 1 306.343 2.076 10 0 DEAEML COc1ccc(C(=O)[O-])cc1CSc1nc(C)cc(=O)[n-]1 ZINC000131945867 196212896 /nfs/dbraw/zinc/21/28/96/196212896.db2.gz LHOKMURDSXAANM-UHFFFAOYSA-N -2 1 306.343 2.077 10 0 DEAEML O=C([O-])COc1ccnc([N-]c2c(F)c(F)cc(F)c2F)n1 ZINC000073702151 191344936 /nfs/dbraw/zinc/34/49/36/191344936.db2.gz OFNCHDNDGQWBRA-UHFFFAOYSA-N -2 1 317.198 2.240 10 0 DEAEML O=C([O-])COCc1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000041074086 183163128 /nfs/dbraw/zinc/16/31/28/183163128.db2.gz PZGBVICPSHQRGI-UHFFFAOYSA-N -2 1 322.367 2.314 10 0 DEAEML Cc1[nH]c(C(=O)[O-])c(C)c1S(=O)(=O)[N-]c1ccccc1C ZINC000159469268 197355704 /nfs/dbraw/zinc/35/57/04/197355704.db2.gz DRXVIBBQCYFIFY-UHFFFAOYSA-N -2 1 308.359 2.439 10 0 DEAEML C[C@H](NC(=O)c1cc(F)ccc1[O-])c1nc(C(=O)[O-])cs1 ZINC000132821058 196287178 /nfs/dbraw/zinc/28/71/78/196287178.db2.gz JTPAYEBPWBSTPK-LURJTMIESA-N -2 1 310.306 2.177 10 0 DEAEML C[C@H](CC(=O)[O-])SCC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000090098057 185281666 /nfs/dbraw/zinc/28/16/66/185281666.db2.gz AFPDJZJQEPIQEK-MRVPVSSYSA-N -2 1 315.778 2.193 10 0 DEAEML CCSc1cccc(Sc2nc(N)cc(=O)[n-]2)c1C(=O)[O-] ZINC000137203378 196568813 /nfs/dbraw/zinc/56/88/13/196568813.db2.gz HCFUQEBTBPNHDM-UHFFFAOYSA-N -2 1 323.399 2.314 10 0 DEAEML O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(Cl)c2)ccn1 ZINC000110966471 194375685 /nfs/dbraw/zinc/37/56/85/194375685.db2.gz QZERGKFHEFJIEZ-UHFFFAOYSA-N -2 1 312.734 2.234 10 0 DEAEML CCC[C@H]1SC[C@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132806422 196286468 /nfs/dbraw/zinc/28/64/68/196286468.db2.gz XINVVADFWODBTF-ZYHUDNBSSA-N -2 1 313.350 2.300 10 0 DEAEML CC(C)C[C@H]([N-]S(=O)(=O)c1c(F)cccc1Cl)C(=O)[O-] ZINC000262484834 145286910 /nfs/dbraw/zinc/28/69/10/145286910.db2.gz WIDSQKGBZPMCOD-JTQLQIEISA-N -2 1 323.773 2.257 10 0 DEAEML Cc1ccc(S(=O)(=O)[N-]c2ccnc(C(=O)[O-])c2)cc1F ZINC000110966357 194374576 /nfs/dbraw/zinc/37/45/76/194374576.db2.gz MAOYRUBZKWFHHK-UHFFFAOYSA-N -2 1 310.306 2.028 10 0 DEAEML CC(C)[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132807081 196285665 /nfs/dbraw/zinc/28/56/65/196285665.db2.gz BPLNWABZSDBHMI-GWCFXTLKSA-N -2 1 313.350 2.156 10 0 DEAEML Cc1nc(SCc2ccccc2F)[n-]c(=O)c1CC(=O)[O-] ZINC000026423596 354084028 /nfs/dbraw/zinc/08/40/28/354084028.db2.gz GOYTZQIFZYDCGW-UHFFFAOYSA-N -2 1 308.334 2.137 10 0 DEAEML Cc1ccccc1S(=O)(=O)[N-]c1cc(N)ccc1C(=O)[O-] ZINC000088715073 185262783 /nfs/dbraw/zinc/26/27/83/185262783.db2.gz MCGRKVUGXYKQCV-UHFFFAOYSA-N -2 1 306.343 2.076 10 0 DEAEML C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc[nH]c2)cc1 ZINC000164457973 186159427 /nfs/dbraw/zinc/15/94/27/186159427.db2.gz IPSQGDKXXRNCKQ-JTQLQIEISA-N -2 1 308.359 2.394 10 0 DEAEML COc1ccc(/C=C/C(=O)[O-])cc1[N-]S(=O)(=O)CC(C)C ZINC000080193680 192011618 /nfs/dbraw/zinc/01/16/18/192011618.db2.gz IQPXNERROQLIAF-FNORWQNLSA-N -2 1 313.375 2.191 10 0 DEAEML CC[C@H](C)[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC000137437633 196574800 /nfs/dbraw/zinc/57/48/00/196574800.db2.gz BRVGBRSFESGNEZ-JGVFFNPUSA-N -2 1 321.345 2.376 10 0 DEAEML C[C@@](NC(=O)c1ccc(Cl)cc1[O-])(C(=O)[O-])C(F)(F)F ZINC000094218073 193349551 /nfs/dbraw/zinc/34/95/51/193349551.db2.gz ROBKERKVOADLOS-SNVBAGLBSA-N -2 1 311.643 2.181 10 0 DEAEML Cc1nc(-c2ccc(Br)s2)[n-]c(=O)c1C(=O)[O-] ZINC000019437428 182123114 /nfs/dbraw/zinc/12/31/14/182123114.db2.gz LYOWIKZJYIGTHN-UHFFFAOYSA-N -2 1 315.148 2.268 10 0 DEAEML CCC[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132806002 196284890 /nfs/dbraw/zinc/28/48/90/196284890.db2.gz XINVVADFWODBTF-CMPLNLGQSA-N -2 1 313.350 2.300 10 0 DEAEML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccnc(Cl)c2)cc1 ZINC000040806239 183136272 /nfs/dbraw/zinc/13/62/72/183136272.db2.gz SFZQSKMATMKKCP-UHFFFAOYSA-N -2 1 312.734 2.234 10 0 DEAEML Cc1[nH]c(C(=O)[O-])c(C)c1S(=O)(=O)[N-]c1cccc(C)c1 ZINC000159464022 197355906 /nfs/dbraw/zinc/35/59/06/197355906.db2.gz ANEANNMVWCHRLE-UHFFFAOYSA-N -2 1 308.359 2.439 10 0 DEAEML Cc1ccc(S(=O)(=O)[N-]c2ccnc(C(=O)[O-])c2)c(C)c1 ZINC000110966292 194374406 /nfs/dbraw/zinc/37/44/06/194374406.db2.gz VPQMALFZQLTRCR-UHFFFAOYSA-N -2 1 306.343 2.197 10 0 DEAEML Cc1ccc(S(=O)(=O)[N-]c2ccnc(C(=O)[O-])c2)cc1C ZINC000110966342 194374632 /nfs/dbraw/zinc/37/46/32/194374632.db2.gz BUZSCKHKWZSHRP-UHFFFAOYSA-N -2 1 306.343 2.197 10 0 DEAEML CCCc1c([O-])nc(-c2ncccc2Br)[n-]c1=O ZINC000139987630 186025361 /nfs/dbraw/zinc/02/53/61/186025361.db2.gz VHHUYIPXIJDLFC-UHFFFAOYSA-N -2 1 310.151 2.253 10 0 DEAEML CCc1cc(Oc2ccc(C(=O)[O-])cc2)[n-]c(=N[N+](=O)[O-])n1 ZINC000073682984 191341413 /nfs/dbraw/zinc/34/14/13/191341413.db2.gz DQJIZZRRGNZFTG-UHFFFAOYSA-N -2 1 304.262 2.133 10 0 DEAEML O=C([O-])[C@H]1CSCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000019232243 182110327 /nfs/dbraw/zinc/11/03/27/182110327.db2.gz CNDQZEJTOYRZTP-GFCCVEGCSA-N -2 1 303.339 2.145 10 0 DEAEML CC[C@@H](Oc1cccc(C=C2SC(=O)[N-]C2=O)c1)C(=O)[O-] ZINC000016905241 182064720 /nfs/dbraw/zinc/06/47/20/182064720.db2.gz CWUIMVWLCDMAJD-UEUZTHOGSA-N -2 1 307.327 2.253 10 0 DEAEML O=C([O-])[C@@H]1CSCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000019232242 182110235 /nfs/dbraw/zinc/11/02/35/182110235.db2.gz CNDQZEJTOYRZTP-LBPRGKRZSA-N -2 1 303.339 2.145 10 0 DEAEML Cc1cc(C)c([N-]S(=O)(=O)c2ccn(C)c2)c(C(=O)[O-])c1 ZINC000062825847 184254582 /nfs/dbraw/zinc/25/45/82/184254582.db2.gz ABDOEUBSHJRRKS-UHFFFAOYSA-N -2 1 308.359 2.141 10 0 DEAEML O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1[O-] ZINC000034354259 354161235 /nfs/dbraw/zinc/16/12/35/354161235.db2.gz KZHZVUMMOWZZII-UHFFFAOYSA-N -3 1 314.293 2.339 10 0 DEAEML C[C@@](NC(=O)c1cc(Cl)ccc1[O-])(C(=O)[O-])C(F)(F)F ZINC000094218162 193349158 /nfs/dbraw/zinc/34/91/58/193349158.db2.gz CTZFTCCIFDDOAF-SNVBAGLBSA-N -2 1 311.643 2.181 10 0 DEAEML O=C([O-])c1cccc2[n-]c([O-])c(C(=O)c3ccccc3)c(=O)c21 ZINC000033610233 304265487 /nfs/dbraw/zinc/26/54/87/304265487.db2.gz KYRSLEPTGNFBFK-UHFFFAOYSA-N -3 1 309.277 2.163 10 0 DEAEML CO[C@@H](C)c1nc(=NC[C@H](CC(=O)[O-])CC(C)C)s[n-]1 ZINC000380177187 540122072 /nfs/dbraw/zinc/12/20/72/540122072.db2.gz CEMMDWBATULWHJ-UWVGGRQHSA-N -2 1 301.412 2.216 10 0 DEAEML CC[C@H](Oc1ccccc1C=C1SC(=O)[N-]C1=O)C(=O)[O-] ZINC000016905291 182064608 /nfs/dbraw/zinc/06/46/08/182064608.db2.gz MIXQWLBVHAPUQD-FKVCUQLRSA-N -2 1 307.327 2.253 10 0 DEAEML CCC[C@@H]1CC[C@H](C(=O)[O-])[C@H](Sc2nc(N)cc(=O)[n-]2)C1 ZINC000062766914 184252665 /nfs/dbraw/zinc/25/26/65/184252665.db2.gz VVOJNAGHGZNDFK-KXUCPTDWSA-N -2 1 311.407 2.114 10 0 DEAEML CC(C)=C[C@@H]1[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)C1(C)C ZINC000013542929 560219417 /nfs/dbraw/zinc/21/94/17/560219417.db2.gz AORLUAKWVIEOLL-RKDXNWHRSA-N -2 1 314.211 2.451 10 0 in-vitro DEAEML CC(C)=C[C@@H]1[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)C1(C)C ZINC000013542929 560219418 /nfs/dbraw/zinc/21/94/18/560219418.db2.gz AORLUAKWVIEOLL-RKDXNWHRSA-N -2 1 314.211 2.451 10 0 in-vitro DEAEML O=C([O-])c1ccc([N-]S(=O)(=O)/C=C\c2ccccc2)nc1 ZINC000104418645 194006118 /nfs/dbraw/zinc/00/61/18/194006118.db2.gz IBCDHDMPDDWSOX-HJWRWDBZSA-N -2 1 304.327 2.192 10 0 DEAEML CC(C)[C@H]1SC[C@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132807284 196285658 /nfs/dbraw/zinc/28/56/58/196285658.db2.gz BPLNWABZSDBHMI-ZWNOBZJWSA-N -2 1 313.350 2.156 10 0 DEAEML C[C@@H](CC(=O)[O-])SCC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000090098056 185281675 /nfs/dbraw/zinc/28/16/75/185281675.db2.gz AFPDJZJQEPIQEK-QMMMGPOBSA-N -2 1 315.778 2.193 10 0 DEAEML O=C([O-])c1ccccc1OCCCSc1nccc(=O)[n-]1 ZINC000062765708 184252775 /nfs/dbraw/zinc/25/27/75/184252775.db2.gz BMLUXVFPOGRNPM-UHFFFAOYSA-N -2 1 306.343 2.029 10 0 DEAEML CCC[C@H]([N-]S(=O)(=O)c1c(F)cccc1Cl)C(=O)[O-] ZINC000262382177 145280132 /nfs/dbraw/zinc/28/01/32/145280132.db2.gz HDRRNFPGFMFJAI-VIFPVBQESA-N -2 1 309.746 2.011 10 0 DEAEML O=C(Nc1n[n-]c(C(F)(F)F)n1)c1c([O-])cc(F)cc1F ZINC000127426641 401734563 /nfs/dbraw/zinc/73/45/63/401734563.db2.gz JRNYIAXEBSOMAV-UHFFFAOYSA-N -2 1 308.166 2.060 10 0 DEAEML CCn1cnc(S(=O)(=O)[N-]c2ccc(Cl)c([O-])c2)c1 ZINC000092910316 185348421 /nfs/dbraw/zinc/34/84/21/185348421.db2.gz UVIUAICTHWZTIW-UHFFFAOYSA-N -2 1 301.755 2.063 10 0 DEAEML CC[C@H](Oc1ccc(C=C2SC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000016905216 182064017 /nfs/dbraw/zinc/06/40/17/182064017.db2.gz NRJDJTFVIIGBAF-VUBLIPMDSA-N -2 1 307.327 2.253 10 0 DEAEML C[C@](NC(=O)c1cc(Cl)ccc1[O-])(C(=O)[O-])C(F)(F)F ZINC000094218163 193349501 /nfs/dbraw/zinc/34/95/01/193349501.db2.gz CTZFTCCIFDDOAF-JTQLQIEISA-N -2 1 311.643 2.181 10 0 DEAEML CCC1([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)CCC1 ZINC000137686558 684245485 /nfs/dbraw/zinc/24/54/85/684245485.db2.gz DKWGTLLEJSBWJE-UHFFFAOYSA-N -2 1 319.329 2.274 10 0 DEAEML CCC[C@@H]1CC[C@@H](C(=O)[O-])[C@H](Sc2nc(N)cc(=O)[n-]2)C1 ZINC000062766916 184252599 /nfs/dbraw/zinc/25/25/99/184252599.db2.gz VVOJNAGHGZNDFK-OPRDCNLKSA-N -2 1 311.407 2.114 10 0 DEAEML O=C([O-])CN(Cc1ccccc1)C(=O)c1cc(F)ccc1[O-] ZINC000692430432 976469819 /nfs/dbraw/zinc/46/98/19/976469819.db2.gz KGRBOKOAWJMAFE-UHFFFAOYSA-N -2 1 303.289 2.258 10 0 DEAEML C[C@H](CC(=O)[O-])SCC(=O)[N-]C(=O)c1ccccc1Cl ZINC000090097789 185281779 /nfs/dbraw/zinc/28/17/79/185281779.db2.gz BJBLARGWWOEYDA-MRVPVSSYSA-N -2 1 315.778 2.193 10 0 DEAEML CC[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1ccc(Cl)cc1[O-] ZINC000111416340 185595076 /nfs/dbraw/zinc/59/50/76/185595076.db2.gz RAOLFYYICNHFHV-GXSJLCMTSA-N -2 1 315.778 2.424 10 0 DEAEML CCC[C@H](C(=O)[O-])[C@H](Cc1ccc(Cl)nc1)c1nn[n-]n1 ZINC000584633605 337377564 /nfs/dbraw/zinc/37/75/64/337377564.db2.gz VWDGKPAPIWPUDW-UWVGGRQHSA-N -2 1 309.757 2.075 10 0 DEAEML CC(C)([N-]S(=O)(=O)c1cc(F)ccc1F)C(C)(C)C(=O)[O-] ZINC000087623544 185229392 /nfs/dbraw/zinc/22/93/92/185229392.db2.gz WXOPVZVCQAYTFY-UHFFFAOYSA-N -2 1 321.345 2.133 10 0 DEAEML O=C([O-])C=Cc1cc(F)cc(CSc2nccc(=O)[n-]2)c1 ZINC000094001946 193337871 /nfs/dbraw/zinc/33/78/71/193337871.db2.gz ZBWPZYSGFFGMFM-OWOJBTEDSA-N -2 1 306.318 2.299 10 0 DEAEML Cc1nc(-c2ccccc2Br)[n-]c(=O)c1C(=O)[O-] ZINC000019485125 182125459 /nfs/dbraw/zinc/12/54/59/182125459.db2.gz QJFDSDCBJMTMTN-UHFFFAOYSA-N -2 1 309.119 2.206 10 0 DEAEML Cc1[nH]c(C(=O)[O-])c(C)c1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000159465364 197356349 /nfs/dbraw/zinc/35/63/49/197356349.db2.gz UDHLDIXPNBOLMC-UHFFFAOYSA-N -2 1 312.322 2.270 10 0 DEAEML O=C([O-])c1csc(S(=O)(=O)[N-]c2cnccc2Cl)c1 ZINC000129321446 196039350 /nfs/dbraw/zinc/03/93/50/196039350.db2.gz HURSIPYHESUELQ-UHFFFAOYSA-N -2 1 318.763 2.296 10 0 DEAEML Cc1ccc(S(=O)(=O)[N-]c2cc(N)ccc2C(=O)[O-])cc1 ZINC000062831843 184255255 /nfs/dbraw/zinc/25/52/55/184255255.db2.gz SFDIGSSKXLHOBV-UHFFFAOYSA-N -2 1 306.343 2.076 10 0 DEAEML O=C([O-])CCS(=O)(=O)[N-]c1ccccc1SC(F)F ZINC000021020668 182261754 /nfs/dbraw/zinc/26/17/54/182261754.db2.gz SSJGJQMWXGDJGF-UHFFFAOYSA-N -2 1 311.331 2.218 10 0 DEAEML O=C([O-])c1cc(SCC(=O)[N-]C(=O)c2ccccc2)cs1 ZINC000091947862 193129961 /nfs/dbraw/zinc/12/99/61/193129961.db2.gz UMVCNMFWYUXBGO-UHFFFAOYSA-N -2 1 321.379 2.495 10 0 DEAEML Cc1ccc(C)c(S(=O)(=O)[N-]c2ccnc(C(=O)[O-])c2)c1 ZINC000110966468 194375401 /nfs/dbraw/zinc/37/54/01/194375401.db2.gz JRKSWKNMNBWTJD-UHFFFAOYSA-N -2 1 306.343 2.197 10 0 DEAEML CCCc1cc(=O)[n-]c(Sc2ccc(C(=O)[O-])c(N)c2)n1 ZINC000164269347 186154104 /nfs/dbraw/zinc/15/41/04/186154104.db2.gz NMEHDKVFYKLDRR-UHFFFAOYSA-N -2 1 305.359 2.154 10 0 DEAEML Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccnc(C(=O)[O-])c1 ZINC000110966345 194374345 /nfs/dbraw/zinc/37/43/45/194374345.db2.gz YNYCPXHJMCWPOP-UHFFFAOYSA-N -2 1 310.306 2.028 10 0 DEAEML CCCc1nc(=NC(=O)c2cc(C)cc(OC)c2[O-])s[n-]1 ZINC000436542377 528690102 /nfs/dbraw/zinc/69/01/02/528690102.db2.gz GQBLZKCODQTYDK-UHFFFAOYSA-N -2 1 307.375 2.187 10 0 DEAEML Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1ccccc1N ZINC000111311316 185579491 /nfs/dbraw/zinc/57/94/91/185579491.db2.gz DWPCJAQAWRTNNE-UHFFFAOYSA-N -2 1 306.343 2.076 10 0 DEAEML O=C([O-])c1ccccc1C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000005948147 181299833 /nfs/dbraw/zinc/29/98/33/181299833.db2.gz YDKXOOYDOXQOAG-UHFFFAOYSA-N -2 1 323.308 2.116 10 0 DEAEML O=C([O-])c1ccc2[nH]c([O-])c(C(=O)c3ccccc3)c(=O)c2c1 ZINC000033610239 401891967 /nfs/dbraw/zinc/89/19/67/401891967.db2.gz PLBSQHARIALJGV-UHFFFAOYSA-N -2 1 309.277 2.163 10 0 DEAEML O=C([O-])c1ccc2[n-]c(O)c(C(=O)c3ccccc3)c(=O)c2c1 ZINC000033610239 401891969 /nfs/dbraw/zinc/89/19/69/401891969.db2.gz PLBSQHARIALJGV-UHFFFAOYSA-N -2 1 309.277 2.163 10 0 DEAEML CCC[C@H](C(=O)[O-])[C@H](Cc1cccnc1Cl)c1nn[n-]n1 ZINC000584633597 337377519 /nfs/dbraw/zinc/37/75/19/337377519.db2.gz VHTUVNLUXDAEDY-UWVGGRQHSA-N -2 1 309.757 2.075 10 0 DEAEML O=C([O-])CS(=O)(=O)[N-]c1ccc(Cl)cc1C(F)(F)F ZINC000019230225 182108778 /nfs/dbraw/zinc/10/87/78/182108778.db2.gz LRODLVSPFBRTNT-UHFFFAOYSA-N -2 1 317.672 2.185 10 0 DEAEML CC[C@H](SCC(=O)[N-]C(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000097813579 193759643 /nfs/dbraw/zinc/75/96/43/193759643.db2.gz FXCNGTBMCHHEGX-JTQLQIEISA-N -2 1 315.778 2.193 10 0 DEAEML O=C([O-])c1ccc(-c2ccc(C=C3NC(=S)[N-]C3=O)o2)cc1 ZINC000033734887 182721134 /nfs/dbraw/zinc/72/11/34/182721134.db2.gz VSEUBSIOCPHOEN-XFFZJAGNSA-N -2 1 314.322 2.401 10 0 DEAEML Cc1cc(S(=O)(=O)[N-]c2ccncc2)cc(C(=O)[O-])c1F ZINC000158919155 197311174 /nfs/dbraw/zinc/31/11/74/197311174.db2.gz TXBXNMXPCLBTNE-UHFFFAOYSA-N -2 1 310.306 2.028 10 0 DEAEML CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc[nH]c2)cc1 ZINC000131140284 196143925 /nfs/dbraw/zinc/14/39/25/196143925.db2.gz LDODAASGLAUYDA-UHFFFAOYSA-N -2 1 308.359 2.178 10 0 DEAEML O=C([O-])CSc1nnc([N-]C(=O)c2ccc(Cl)o2)s1 ZINC000041017919 183156868 /nfs/dbraw/zinc/15/68/68/183156868.db2.gz NCWBUBGDUKEOLQ-UHFFFAOYSA-N -2 1 319.751 2.214 10 0 DEAEML Cc1ccc2cccc([N-]S(=O)(=O)CCCC(=O)[O-])c2n1 ZINC000061875111 184191705 /nfs/dbraw/zinc/19/17/05/184191705.db2.gz AVOLFMCTGZJMCZ-UHFFFAOYSA-N -2 1 308.359 2.150 10 0 DEAEML Cn1ccnc1-c1cc(NC(=O)c2ccc(O)c(Cl)c2)n[nH]1 ZINC000119428593 401949343 /nfs/dbraw/zinc/94/93/43/401949343.db2.gz IRGMTPMNCZEZAX-UHFFFAOYSA-N -2 1 317.736 2.422 10 0 DEAEML C[C@@H](CC(=O)[O-])SCC(=O)[N-]C(=O)c1ccccc1Cl ZINC000090097788 185281776 /nfs/dbraw/zinc/28/17/76/185281776.db2.gz BJBLARGWWOEYDA-QMMMGPOBSA-N -2 1 315.778 2.193 10 0 DEAEML CC[C@@H](Oc1ccc(C=C2SC(=O)[N-]C2=O)cc1)C(=O)[O-] ZINC000016905214 182063986 /nfs/dbraw/zinc/06/39/86/182063986.db2.gz NRJDJTFVIIGBAF-UEUZTHOGSA-N -2 1 307.327 2.253 10 0 DEAEML CCc1ccc(S(=O)(=O)[N-]c2ccnc(C(=O)[O-])c2)cc1 ZINC000110966428 194375391 /nfs/dbraw/zinc/37/53/91/194375391.db2.gz PVXNCBDJYVYQAD-UHFFFAOYSA-N -2 1 306.343 2.143 10 0 DEAEML O=C([O-])c1ccc(F)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000012970491 539329103 /nfs/dbraw/zinc/32/91/03/539329103.db2.gz XCYJXSNCJPRLPY-UHFFFAOYSA-N -2 1 313.281 2.464 10 0 DEAEML CCC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)c1cc(F)ccc1[O-] ZINC000132806646 196286222 /nfs/dbraw/zinc/28/62/22/196286222.db2.gz XINVVADFWODBTF-PWSUYJOCSA-N -2 1 313.350 2.300 10 0 DEAEML COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)CC(C)(C)C ZINC000080188754 192011252 /nfs/dbraw/zinc/01/12/52/192011252.db2.gz KODOFZNFBNJTBK-UHFFFAOYSA-N -2 1 301.364 2.181 10 0 DEAEML O=C([O-])c1cc(=O)[n-]c(-c2sccc2Br)n1 ZINC000669378909 540823247 /nfs/dbraw/zinc/82/32/47/540823247.db2.gz SJOTZTIBDBGTOM-UHFFFAOYSA-N -2 1 301.121 2.371 10 0 DEAEML CC(C)[C@@H](C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC000137528691 196576923 /nfs/dbraw/zinc/57/69/23/196576923.db2.gz VYOXUIHYOBANPU-QMMMGPOBSA-N -2 1 321.345 2.233 10 0 DEAEML CCc1c([O-])nc(-c2ccc(OC)c(OC)c2Cl)[n-]c1=O ZINC000110828038 194361732 /nfs/dbraw/zinc/36/17/32/194361732.db2.gz VUDYAJIUEVSKRJ-UHFFFAOYSA-N -2 1 310.737 2.376 10 0 DEAEML Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccnc(C(=O)[O-])c1 ZINC000110966418 194374043 /nfs/dbraw/zinc/37/40/43/194374043.db2.gz SUZAFUIJGJXXJM-UHFFFAOYSA-N -2 1 310.306 2.028 10 0 DEAEML Cc1cc([N-]S(=O)(=O)c2ccn(C)c2)cc(C(=O)[O-])c1C ZINC000062348920 184231834 /nfs/dbraw/zinc/23/18/34/184231834.db2.gz CEHDEUZMIBYNIL-UHFFFAOYSA-N -2 1 308.359 2.141 10 0 DEAEML O=C([O-])c1cc(S(=O)(=O)[N-]c2cnccc2Cl)cs1 ZINC000129318493 196039531 /nfs/dbraw/zinc/03/95/31/196039531.db2.gz IANPXMQZUJCVRD-UHFFFAOYSA-N -2 1 318.763 2.296 10 0 DEAEML Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2N)c1 ZINC000062833191 184255592 /nfs/dbraw/zinc/25/55/92/184255592.db2.gz ZTWJMACPBUARNJ-UHFFFAOYSA-N -2 1 306.343 2.076 10 0 DEAEML C[C@@H](CC[N-]S(=O)(=O)c1cc(F)ccc1F)CCC(=O)[O-] ZINC000079062993 185151953 /nfs/dbraw/zinc/15/19/53/185151953.db2.gz ZVXUFRODYVAKCT-SECBINFHSA-N -2 1 321.345 2.134 10 0 DEAEML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccnc(Cl)c1 ZINC000040806525 183136015 /nfs/dbraw/zinc/13/60/15/183136015.db2.gz YTZRGXAARTWTBN-UHFFFAOYSA-N -2 1 312.734 2.234 10 0 DEAEML CCC[C@H]1CC[C@H](C(=O)[O-])[C@H](Sc2nc(N)cc(=O)[n-]2)C1 ZINC000062766915 184252619 /nfs/dbraw/zinc/25/26/19/184252619.db2.gz VVOJNAGHGZNDFK-LPEHRKFASA-N -2 1 311.407 2.114 10 0 DEAEML CCCc1cc(=O)[n-]c(SCc2cccnc2C(=O)[O-])n1 ZINC000062765101 184252682 /nfs/dbraw/zinc/25/26/82/184252682.db2.gz NSBZHXJQMWIWOA-UHFFFAOYSA-N -2 1 305.359 2.108 10 0 DEAEML O=C([O-])Cc1cc(=O)[n-]c(SCc2cccc(Cl)c2)n1 ZINC000026423588 354084124 /nfs/dbraw/zinc/08/41/24/354084124.db2.gz HYZSGUJSGVMPIV-UHFFFAOYSA-N -2 1 310.762 2.343 10 0 DEAEML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc3[nH]cnc3c2)cc1 ZINC000074820008 191366197 /nfs/dbraw/zinc/36/61/97/191366197.db2.gz PTEFPHJRYSDYJA-UHFFFAOYSA-N -2 1 317.326 2.062 10 0 DEAEML O=C([O-])c1ccc(C(F)(F)F)nc1Sc1nccc(=O)[n-]1 ZINC000094338287 193361735 /nfs/dbraw/zinc/36/17/35/193361735.db2.gz LVPYEHRRJPUNKP-UHFFFAOYSA-N -2 1 317.248 2.445 10 0 DEAEML Cc1[nH]c(C(=O)[O-])c(C)c1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000159464317 197356195 /nfs/dbraw/zinc/35/61/95/197356195.db2.gz YFCSHAWDZLSLHS-UHFFFAOYSA-N -2 1 308.359 2.439 10 0 DEAEML O=C([O-])c1ccc(S(=O)(=O)[N-]c2cnccc2Cl)s1 ZINC000129318701 196038998 /nfs/dbraw/zinc/03/89/98/196038998.db2.gz HGNOCFACXWVYOX-UHFFFAOYSA-N -2 1 318.763 2.296 10 0 DEAEML O=C([O-])c1ccnc(CNC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000129445429 196049533 /nfs/dbraw/zinc/04/95/33/196049533.db2.gz ZIALDRQULBBVRH-UHFFFAOYSA-N -2 1 306.705 2.069 10 0 DEAEML CCC[C@H](C(=O)[O-])[C@H](Cc1ccc(Cl)cn1)c1nn[n-]n1 ZINC000584628683 337376355 /nfs/dbraw/zinc/37/63/55/337376355.db2.gz OKFFOTBUQLSOJJ-QWRGUYRKSA-N -2 1 309.757 2.075 10 0 DEAEML Cc1cccc(S(=O)(=O)[N-]c2cc(N)ccc2C(=O)[O-])c1 ZINC000062831841 184255016 /nfs/dbraw/zinc/25/50/16/184255016.db2.gz SRMWBWAXARFIJX-UHFFFAOYSA-N -2 1 306.343 2.076 10 0 DEAEML CO[C@H](C)c1nc(=NC[C@H](CC(=O)[O-])CC(C)C)s[n-]1 ZINC000380177746 540121971 /nfs/dbraw/zinc/12/19/71/540121971.db2.gz CEMMDWBATULWHJ-ZJUUUORDSA-N -2 1 301.412 2.216 10 0 DEAEML Cc1nc(-c2ncc(Cl)cc2Cl)[n-]c(=O)c1CC(=O)[O-] ZINC000094201415 193348897 /nfs/dbraw/zinc/34/88/97/193348897.db2.gz MERLJNMNTFLDAR-UHFFFAOYSA-N -2 1 314.128 2.074 10 0 DEAEML