smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(O)c([C@@H]2Cc3ccccc3CC23C(=O)N(C)C(=O)N(C)C3=O)c(=O)n(C)c1=O ZINC000002121314 569183550 /nfs/dbraw/zinc/18/35/50/569183550.db2.gz MJLXVVSBXYZYSR-ZDUSSCGKSA-N 0 2 426.429 0.105 50 0 biogenic ICAALN CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000002713087 562929908 /nfs/dbraw/zinc/92/99/08/562929908.db2.gz POVCEBPKDXFNBR-UHFFFAOYSA-N 0 2 438.491 0.817 50 0 ICAALN NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)[C@@H](c3ccccc3)C(=O)N2)cc1 ZINC000002965734 555868782 /nfs/dbraw/zinc/86/87/82/555868782.db2.gz SSOPIFHIQSGYFB-UHFFFAOYSA-N 0 2 432.483 0.802 50 0 ICAALN NS(=O)(=O)c1ccc(NC(=O)CSc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000002965734 555868779 /nfs/dbraw/zinc/86/87/79/555868779.db2.gz SSOPIFHIQSGYFB-UHFFFAOYSA-N 0 2 432.483 0.802 50 0 ICAALN COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1 ZINC000004096693 291313771 /nfs/dbraw/zinc/31/37/71/291313771.db2.gz LFEUICHQZGNOHD-RECXWPGBSA-N 0 2 446.408 0.353 50 0 biogenic,in-vitro ICAALN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000006566221 556094976 /nfs/dbraw/zinc/09/49/76/556094976.db2.gz AAXWBCKQYLBQKY-IRXDYDNUSA-N 0 2 429.477 0.483 50 0 ICAALN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000006566221 556094973 /nfs/dbraw/zinc/09/49/73/556094973.db2.gz AAXWBCKQYLBQKY-IRXDYDNUSA-N 0 2 429.477 0.483 50 0 ICAALN Cn1c(O)c([C@@H]2c3cc(Cl)ccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000009027563 569497029 /nfs/dbraw/zinc/49/70/29/569497029.db2.gz JRLGUSYBRODHEA-NSHDSACASA-N 0 2 432.820 0.126 50 0 ICAALN Cn1c(O)c([C@H]2c3cc(Cl)ccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000009027565 569497055 /nfs/dbraw/zinc/49/70/55/569497055.db2.gz JRLGUSYBRODHEA-LLVKDONJSA-N 0 2 432.820 0.126 50 0 ICAALN Cn1c(O)c([C@H]2c3cc4ccccc4nc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000009409627 569531092 /nfs/dbraw/zinc/53/10/92/569531092.db2.gz YMJXDPSQLDCULQ-CYBMUJFWSA-N 0 2 449.423 0.536 50 0 ICAALN Cn1c(O)c([C@@H]2c3cc4ccccc4nc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000009409628 569531055 /nfs/dbraw/zinc/53/10/55/569531055.db2.gz YMJXDPSQLDCULQ-ZDUSSCGKSA-N 0 2 449.423 0.536 50 0 ICAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N[C@@H]1CCS(=O)(=O)C1 ZINC000012321328 527338268 /nfs/dbraw/zinc/33/82/68/527338268.db2.gz ZVTPDHYGCOTGCH-LLVKDONJSA-N 0 2 433.508 0.929 50 0 ICAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N[C@H]1CCS(=O)(=O)C1 ZINC000012321329 527338388 /nfs/dbraw/zinc/33/83/88/527338388.db2.gz ZVTPDHYGCOTGCH-NSHDSACASA-N 0 2 433.508 0.929 50 0 ICAALN CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c1 ZINC000012525888 521988445 /nfs/dbraw/zinc/98/84/45/521988445.db2.gz YDWJSWSUDYOIHB-UHFFFAOYSA-N 0 2 435.505 0.091 50 0 ICAALN CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000012526150 521988168 /nfs/dbraw/zinc/98/81/68/521988168.db2.gz LUTWGVWWKFGBCN-UHFFFAOYSA-N 0 2 434.517 0.847 50 0 ICAALN Cn1c(O)c([C@H]2Cc3ccccc3CC23C(=O)N(C)C(=O)N(C)C3=O)c(=O)n(C)c1=O ZINC000012661173 523682519 /nfs/dbraw/zinc/68/25/19/523682519.db2.gz MJLXVVSBXYZYSR-CYBMUJFWSA-N 0 2 426.429 0.105 50 0 biogenic ICAALN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000012756478 521693874 /nfs/dbraw/zinc/69/38/74/521693874.db2.gz CMWIJFQTTOGMFZ-UHFFFAOYSA-N 0 2 440.485 0.983 50 0 ICAALN CCOC(=O)c1ccc(NC(=O)Cc2sc(NNC3=NC(=O)CS3)nc2O)cc1 ZINC000016754588 521500360 /nfs/dbraw/zinc/50/03/60/521500360.db2.gz YZQITBNACUIOSG-NSHDSACASA-N 0 2 435.487 0.914 50 0 ICAALN COc1c2c(cc3c1CC1(C(=O)NC(=O)NC1=O)[C@@H](c1c(O)[nH]c(=O)[nH]c1=O)C3)OCO2 ZINC000017196418 557035021 /nfs/dbraw/zinc/03/50/21/557035021.db2.gz VFFBDMYDAPOTDG-MRVPVSSYSA-N 0 2 444.356 0.563 50 0 biogenic ICAALN COc1c2c(cc3c1CC1(C(=O)NC(=O)NC1=O)[C@H](c1c(O)[nH]c(=O)[nH]c1=O)C3)OCO2 ZINC000017196422 521886497 /nfs/dbraw/zinc/88/64/97/521886497.db2.gz VFFBDMYDAPOTDG-QMMMGPOBSA-N 0 2 444.356 0.563 50 0 biogenic ICAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000020426862 557015887 /nfs/dbraw/zinc/01/58/87/557015887.db2.gz JNHUZRACNYXXJJ-UHFFFAOYSA-N 0 2 444.560 0.970 50 0 ICAALN Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000020720939 526884794 /nfs/dbraw/zinc/88/47/94/526884794.db2.gz OCDHXJMMZKIEKA-UHFFFAOYSA-N 0 2 444.560 0.970 50 0 ICAALN Cn1c2ccc(S(=O)(=O)Nc3ccccn3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711432 527105678 /nfs/dbraw/zinc/10/56/78/527105678.db2.gz FRSKUPBJIHQIGI-UHFFFAOYSA-N 0 2 443.485 0.518 50 0 ICAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCNC(=O)C2)cc1 ZINC000024973948 557184378 /nfs/dbraw/zinc/18/43/78/557184378.db2.gz ITMPGXJMDNOFDM-HNNXBMFYSA-N 0 2 429.502 0.681 50 0 ICAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCNC(=O)C2)cc1 ZINC000024973948 557184375 /nfs/dbraw/zinc/18/43/75/557184375.db2.gz ITMPGXJMDNOFDM-HNNXBMFYSA-N 0 2 429.502 0.681 50 0 ICAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCNC(=O)C2)cc1 ZINC000024973955 557184328 /nfs/dbraw/zinc/18/43/28/557184328.db2.gz ITMPGXJMDNOFDM-OAHLLOKOSA-N 0 2 429.502 0.681 50 0 ICAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCNC(=O)C2)cc1 ZINC000024973955 557184322 /nfs/dbraw/zinc/18/43/22/557184322.db2.gz ITMPGXJMDNOFDM-OAHLLOKOSA-N 0 2 429.502 0.681 50 0 ICAALN O=C(CCc1n[nH]c(=O)[nH]c1=O)NCCN1C(=O)SC(=Cc2ccccc2F)C1=O ZINC000032913642 557318210 /nfs/dbraw/zinc/31/82/10/557318210.db2.gz OUKJCDCTQBCIDF-LCYFTJDESA-N 0 2 433.421 0.383 50 0 ICAALN CN(C)S(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C(=O)[O-])c1 ZINC000033253188 556893561 /nfs/dbraw/zinc/89/35/61/556893561.db2.gz BOMISCNQGHBWBS-UHFFFAOYSA-N 0 2 439.538 0.348 50 0 ICAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)NCCCOC)CC2)c(C(=O)[O-])c1 ZINC000033253194 556893557 /nfs/dbraw/zinc/89/35/57/556893557.db2.gz HWROOYDUJABEFQ-UHFFFAOYSA-N 0 2 442.538 0.421 50 0 ICAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)[O-])CC1 ZINC000033253195 556893499 /nfs/dbraw/zinc/89/34/99/556893499.db2.gz PFAFTJSAVGEDIY-UHFFFAOYSA-N 0 2 428.511 0.031 50 0 ICAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)NCCOC)CC2)c(C(=O)[O-])c1 ZINC000033253197 556893535 /nfs/dbraw/zinc/89/35/35/556893535.db2.gz ZRHXVNJNVJXNBU-UHFFFAOYSA-N 0 2 428.511 0.031 50 0 ICAALN CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)NCCCOC)CC1 ZINC000033253287 556893383 /nfs/dbraw/zinc/89/33/83/556893383.db2.gz AUDBGTKEHQPTFY-UHFFFAOYSA-N 0 2 442.538 0.421 50 0 ICAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1 ZINC000033253288 556893462 /nfs/dbraw/zinc/89/34/62/556893462.db2.gz ZWYUIMKKEAKOLO-UHFFFAOYSA-N 0 2 428.511 0.031 50 0 ICAALN CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)NCCOC)CC1 ZINC000033253291 556893439 /nfs/dbraw/zinc/89/34/39/556893439.db2.gz WUHFQFJJFOKCNE-UHFFFAOYSA-N 0 2 428.511 0.031 50 0 ICAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)NCCCOC)CC2)cc1C(=O)[O-] ZINC000033259908 556898941 /nfs/dbraw/zinc/89/89/41/556898941.db2.gz GQUWDWRJMSKDOQ-UHFFFAOYSA-N 0 2 442.538 0.421 50 0 ICAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-] ZINC000033259912 521685194 /nfs/dbraw/zinc/68/51/94/521685194.db2.gz DPIYLDZFFPGKFP-UHFFFAOYSA-N 0 2 440.522 0.127 50 0 ICAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1 ZINC000033259936 556899083 /nfs/dbraw/zinc/89/90/83/556899083.db2.gz DGYZILGNXFXNEC-UHFFFAOYSA-N 0 2 428.511 0.031 50 0 ICAALN COCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260729 556897456 /nfs/dbraw/zinc/89/74/56/556897456.db2.gz LOQSVYXVONLGCL-UHFFFAOYSA-N 0 2 429.477 0.728 50 0 ICAALN COCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(C)=O)ccc3n2)CC1 ZINC000033260790 556897682 /nfs/dbraw/zinc/89/76/82/556897682.db2.gz ITMKAGHTMUTGQL-UHFFFAOYSA-N 0 2 429.477 0.776 50 0 ICAALN NS(=O)(=O)Cc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 ZINC000036396536 569099090 /nfs/dbraw/zinc/09/90/90/569099090.db2.gz ABBPIBAFNOORNX-UHFFFAOYSA-N 0 2 426.520 0.503 50 0 ICAALN O=C(Cn1nnn(-c2cccs2)c1=O)Nc1cccc(Cn2[nH]c(=O)ccc2=O)c1 ZINC000040152458 569493404 /nfs/dbraw/zinc/49/34/04/569493404.db2.gz LIEBVRHBHVBLJI-UHFFFAOYSA-N 0 2 425.430 0.440 50 0 ICAALN C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896236 569427449 /nfs/dbraw/zinc/42/74/49/569427449.db2.gz DKYPOTCFWZKLKJ-NRFANRHFSA-N 0 2 442.539 0.878 50 0 ICAALN C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896237 569427432 /nfs/dbraw/zinc/42/74/32/569427432.db2.gz DKYPOTCFWZKLKJ-OAQYLSRUSA-N 0 2 442.539 0.878 50 0 ICAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CN(S(C)(=O)=O)C3)cc2)nc(C)n1 ZINC000070817496 569558449 /nfs/dbraw/zinc/55/84/49/569558449.db2.gz WAUIXPZTIUVBPI-UHFFFAOYSA-N 0 2 439.519 0.724 50 0 ICAALN O=C(Cn1nnn(-c2ccc(NS(=O)(=O)c3ccccc3F)cc2)c1=O)NC1CC1 ZINC000077100247 569585347 /nfs/dbraw/zinc/58/53/47/569585347.db2.gz YKYIYTJNMJYIMO-UHFFFAOYSA-N 0 2 432.437 0.648 50 0 ICAALN CCOC(=O)c1ccc(N2CCCN(C(=O)c3c[nH]c4nc(=O)[nH]c(=O)c-4c3)CC2)nc1 ZINC000084798572 568801531 /nfs/dbraw/zinc/80/15/31/568801531.db2.gz TVCQKVPDVFGOKI-UHFFFAOYSA-N 0 2 438.444 0.948 50 0 ICAALN Cn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cc1C(N)=O ZINC000089749964 527290678 /nfs/dbraw/zinc/29/06/78/527290678.db2.gz PTBHRWSQPDLUOB-UHFFFAOYSA-N 0 2 442.504 0.577 50 0 ICAALN COC(=O)c1cc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)nnn3O)ccc1OC ZINC000095451414 569367917 /nfs/dbraw/zinc/36/79/17/569367917.db2.gz QIRJACGKDACNLF-UHFFFAOYSA-N 0 2 449.445 0.059 50 0 ICAALN COc1ccc(O)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 ZINC000095462949 569370327 /nfs/dbraw/zinc/37/03/27/569370327.db2.gz KIGDLAJGNQYLJV-UHFFFAOYSA-N 0 2 441.487 0.322 50 0 ICAALN O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc2c(c1)CCO2 ZINC000096013499 569380415 /nfs/dbraw/zinc/38/04/15/569380415.db2.gz XRLHFTYXHFFPCJ-UHFFFAOYSA-N 0 2 425.488 0.838 50 0 ICAALN COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)c[nH]1 ZINC000096013500 569380383 /nfs/dbraw/zinc/38/03/83/569380383.db2.gz HVIYSRUIRKAKGP-UHFFFAOYSA-N 0 2 430.464 0.018 50 0 ICAALN O=C1NC(=O)C(O)(c2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)C(=O)N1 ZINC000100197813 557247035 /nfs/dbraw/zinc/24/70/35/557247035.db2.gz OKBGJLYQXYHDMF-UHFFFAOYSA-N 0 2 427.800 0.962 50 0 ICAALN O=c1nc2n(c(O)c1[C@@H](c1ccncc1)c1c(O)nc3n(c1=O)CCS3)CCS2 ZINC000100712159 556656550 /nfs/dbraw/zinc/65/65/50/556656550.db2.gz SSETTZBWRHJJHY-JTQLQIEISA-N 0 2 429.483 0.998 50 0 ICAALN O=c1nc2n(c(O)c1[C@H](c1ccncc1)c1c(O)nc3n(c1=O)CCS3)CCS2 ZINC000100712161 556656651 /nfs/dbraw/zinc/65/66/51/556656651.db2.gz SSETTZBWRHJJHY-SNVBAGLBSA-N 0 2 429.483 0.998 50 0 ICAALN Cn1c2cc(NS(=O)(=O)c3cccs3)c(N3CCOCC3)cc2n(C)c(=O)c1=O ZINC000101096410 557254356 /nfs/dbraw/zinc/25/43/56/557254356.db2.gz RXXBSFSVUDYPFH-UHFFFAOYSA-N 0 2 436.515 0.936 50 0 ICAALN CCn1c2nc(NS(=O)(=O)c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O ZINC000101393471 557283180 /nfs/dbraw/zinc/28/31/80/557283180.db2.gz BQUDLIBXQYBARA-UHFFFAOYSA-N 0 2 437.478 0.755 50 0 ICAALN COc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101455706 557285864 /nfs/dbraw/zinc/28/58/64/557285864.db2.gz LJIWOUFVRDERDB-ZDUSSCGKSA-N 0 2 432.433 0.513 50 0 ICAALN COc1cc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101455708 557285980 /nfs/dbraw/zinc/28/59/80/557285980.db2.gz LJIWOUFVRDERDB-CYBMUJFWSA-N 0 2 432.433 0.513 50 0 ICAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)c(OC)c1OC ZINC000101456130 557286638 /nfs/dbraw/zinc/28/66/38/557286638.db2.gz HWBJGIAWOTXLEP-ZDUSSCGKSA-N 0 2 432.433 0.513 50 0 ICAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)c(OC)c1OC ZINC000101456133 557286800 /nfs/dbraw/zinc/28/68/00/557286800.db2.gz HWBJGIAWOTXLEP-CYBMUJFWSA-N 0 2 432.433 0.513 50 0 ICAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101764557 557297867 /nfs/dbraw/zinc/29/78/67/557297867.db2.gz BVZXWWLULVQRDO-ZDUSSCGKSA-N 0 2 446.460 0.903 50 0 ICAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101764562 557297796 /nfs/dbraw/zinc/29/77/96/557297796.db2.gz BVZXWWLULVQRDO-CYBMUJFWSA-N 0 2 446.460 0.903 50 0 ICAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(OC)c(OC)c1OC ZINC000101764568 557297945 /nfs/dbraw/zinc/29/79/45/557297945.db2.gz CVTOSJYADZVUKS-ZDUSSCGKSA-N 0 2 446.460 0.903 50 0 ICAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000101764570 557297814 /nfs/dbraw/zinc/29/78/14/557297814.db2.gz CVTOSJYADZVUKS-CYBMUJFWSA-N 0 2 446.460 0.903 50 0 ICAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101766128 557295337 /nfs/dbraw/zinc/29/53/37/557295337.db2.gz IEDZFCLRFSWDNJ-LBPRGKRZSA-N 0 2 432.433 0.893 50 0 ICAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101766134 557295462 /nfs/dbraw/zinc/29/54/62/557295462.db2.gz IEDZFCLRFSWDNJ-GFCCVEGCSA-N 0 2 432.433 0.893 50 0 ICAALN COC(=O)c1ccc(S(N)(=O)=O)c(NS(=O)(=O)c2cccc(C(=O)N(C)C)c2)c1 ZINC000253415776 569266405 /nfs/dbraw/zinc/26/64/05/569266405.db2.gz JKUVJNDEBKKUCU-UHFFFAOYSA-N 0 2 441.487 0.623 50 0 ICAALN Cc1c(C)[n+]([O-])c([C@H](c2cccc(OC(F)F)c2)c2c(O)[nH]c(=O)[nH]c2=O)n1CCO ZINC000524732883 569126907 /nfs/dbraw/zinc/12/69/07/569126907.db2.gz WUAPGWACWOIVQF-CYBMUJFWSA-N 0 2 438.387 0.446 50 0 ICAALN Cc1c(C)[n+]([O-])c([C@@H](c2cccc(OC(F)F)c2)c2c(O)[nH]c(=O)[nH]c2=O)n1CCO ZINC000524732884 569126990 /nfs/dbraw/zinc/12/69/90/569126990.db2.gz WUAPGWACWOIVQF-ZDUSSCGKSA-N 0 2 438.387 0.446 50 0 ICAALN