smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1nsc(NCC2(C3CC3)CCC2)n1 ZINC000360088225 521471402 /nfs/dbraw/zinc/47/14/02/521471402.db2.gz GVPPNFFMGNZCGB-UHFFFAOYSA-N 0 2 251.399 2.905 20 0 CFADLN Cc1ccc(S(=O)(=O)Nc2cc(C)cc(C)n2)c(F)c1 ZINC000162377332 534211574 /nfs/dbraw/zinc/21/15/74/534211574.db2.gz RONZOLZUOZZPPN-UHFFFAOYSA-N 0 2 294.351 2.947 20 0 CFADLN Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2O)c(F)c1 ZINC000176580507 534212335 /nfs/dbraw/zinc/21/23/35/534212335.db2.gz IJBJFOQZZLPSIY-UHFFFAOYSA-N 0 2 299.298 2.780 20 0 CFADLN C(N=c1[nH]nc(C2CCOCC2)s1)[C@H]1CCCCS1 ZINC000338688453 518395261 /nfs/dbraw/zinc/39/52/61/518395261.db2.gz OYWPXGKEFKNLQF-LLVKDONJSA-N 0 2 299.465 2.552 20 0 CFADLN CC(C)S(=O)(=O)CCN(C)C1CC(c2ccccc2)C1 ZINC000361330729 519786837 /nfs/dbraw/zinc/78/68/37/519786837.db2.gz IPGIZUURNNWBHR-UHFFFAOYSA-N 0 2 295.448 2.688 20 0 CFADLN CC(C)S(=O)(=O)CCN1c2ccccc2SC[C@@H]1C ZINC000150824744 519786847 /nfs/dbraw/zinc/78/68/47/519786847.db2.gz WCVUMKDITKRMRT-LBPRGKRZSA-N 0 2 299.461 2.810 20 0 CFADLN CCCCC(=O)Nc1nc(-c2ccccc2F)n[nH]1 ZINC000076687050 519915703 /nfs/dbraw/zinc/91/57/03/519915703.db2.gz MHEMJFUXXFHVSR-UHFFFAOYSA-N 0 2 262.288 2.740 20 0 CFADLN Cc1n[nH]c(NC(=O)CCCC2CCCCC2)n1 ZINC000103253498 534459516 /nfs/dbraw/zinc/45/95/16/534459516.db2.gz LOHKDGQHIRMIPK-UHFFFAOYSA-N 0 2 250.346 2.802 20 0 CFADLN CCC[C@@H]1C[C@H]1NC(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000331864181 520891043 /nfs/dbraw/zinc/89/10/43/520891043.db2.gz JBRWAKIPSLHCBD-RKDXNWHRSA-N 0 2 282.413 2.568 20 0 CFADLN O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc(Oc2cc[nH+]cc2)cc1 ZINC000191579116 534539701 /nfs/dbraw/zinc/53/97/01/534539701.db2.gz OTKCHJVFZRRLBB-KBPBESRZSA-N 0 2 298.298 2.533 20 0 CFADLN CCCc1nsc(NCC2(CCOCC)CCC2)n1 ZINC000360086875 521471710 /nfs/dbraw/zinc/47/17/10/521471710.db2.gz ZXQSSWMUGPFGAU-UHFFFAOYSA-N 0 2 283.441 2.921 20 0 CFADLN CC[C@H](C)n1ncc(NC(=O)c2ccc3[nH]nnc3c2)c1C ZINC000361307664 522082310 /nfs/dbraw/zinc/08/23/10/522082310.db2.gz BRBNWSNOPPLYJI-VIFPVBQESA-N 0 2 298.350 2.686 20 0 CFADLN CCc1nc(CC(=O)N(C)C(C2CC2)C2CC2)cs1 ZINC000050399143 522248861 /nfs/dbraw/zinc/24/88/61/522248861.db2.gz JCEOVFZRNNANGY-UHFFFAOYSA-N 0 2 278.421 2.895 20 0 CFADLN CCc1oc2ccccc2c1CN=c1ccc(OC)n[nH]1 ZINC000340699822 523009069 /nfs/dbraw/zinc/00/90/69/523009069.db2.gz HOFMDEXCANHATQ-UHFFFAOYSA-N 0 2 283.331 2.828 20 0 CFADLN CCc1oncc1NS(=O)(=O)c1ccccc1SC ZINC000337856229 523064680 /nfs/dbraw/zinc/06/46/80/523064680.db2.gz LDIWHBLOMIHXEN-UHFFFAOYSA-N 0 2 298.389 2.760 20 0 CFADLN COc1ccc(C)cc1NS(=O)(=O)c1ccsc1 ZINC000335943467 523843897 /nfs/dbraw/zinc/84/38/97/523843897.db2.gz FXNNMPISKHVSJV-UHFFFAOYSA-N 0 2 283.374 2.866 20 0 CFADLN CO[C@H](C)c1nsc(NC[C@@H](SC)C(C)(C)C)n1 ZINC000337859835 523906774 /nfs/dbraw/zinc/90/67/74/523906774.db2.gz IKGHZJLKOMEKOK-RKDXNWHRSA-N 0 2 289.470 2.857 20 0 CFADLN CO[C@H](C)c1nsc(NCCCSCC(C)C)n1 ZINC000337869987 523907694 /nfs/dbraw/zinc/90/76/94/523907694.db2.gz NDLZIGKCMMSPHZ-SNVBAGLBSA-N 0 2 289.470 2.859 20 0 CFADLN COc1ccc(C[NH+]=c2[n-]ncn2-c2ccccc2)cc1C ZINC000340714489 524043570 /nfs/dbraw/zinc/04/35/70/524043570.db2.gz YRNUOXWFPZJYLP-UHFFFAOYSA-N 0 2 294.358 2.618 20 0 CFADLN C[C@@H]1CCCCN1C(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000334584476 524092934 /nfs/dbraw/zinc/09/29/34/524092934.db2.gz WVGMKOSGFXNWAK-SECBINFHSA-N 0 2 282.413 2.664 20 0 CFADLN C[C@@H](CCc1ccco1)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000049570634 524546624 /nfs/dbraw/zinc/54/66/24/524546624.db2.gz RDCNBGWJZBYGFF-JTQLQIEISA-N 0 2 260.293 2.806 20 0 CFADLN C[C@@H](CCc1ccco1)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000049570630 524546853 /nfs/dbraw/zinc/54/68/53/524546853.db2.gz FKFZPTUFEKNNPG-JTQLQIEISA-N 0 2 260.293 2.806 20 0 CFADLN O=C(CCC(=O)c1ccccc1)Nc1ccc2nn[nH]c2c1 ZINC000176730357 534827977 /nfs/dbraw/zinc/82/79/77/534827977.db2.gz XEIZUMJRUBNVPM-UHFFFAOYSA-N 0 2 294.314 2.560 20 0 CFADLN Cc1ccc2c(c1)[C@H](N=c1nc(-c3ccoc3)o[nH]1)CO2 ZINC000367941931 526198178 /nfs/dbraw/zinc/19/81/78/526198178.db2.gz KDCGBPUVQBHMLT-GFCCVEGCSA-N 0 2 283.287 2.606 20 0 CFADLN c1cc(CCN=c2[nH]nc(C3CCOCC3)s2)cs1 ZINC000338643909 526420853 /nfs/dbraw/zinc/42/08/53/526420853.db2.gz BZVSOEXGEWYJSS-UHFFFAOYSA-N 0 2 295.433 2.570 20 0 CFADLN O=C([C@H](F)C(F)(F)F)N1CCC[C@@H]1c1nccs1 ZINC000365641460 526519855 /nfs/dbraw/zinc/51/98/55/526519855.db2.gz GCUZVYIFENMDLH-RQJHMYQMSA-N 0 2 282.262 2.707 20 0 CFADLN O=C(C(F)C(F)(F)F)N1CCC[C@@H]1c1nccs1 ZINC000365641460 526519864 /nfs/dbraw/zinc/51/98/64/526519864.db2.gz GCUZVYIFENMDLH-RQJHMYQMSA-N 0 2 282.262 2.707 20 0 CFADLN [NH2+]=c1[n-]nc(SCCCc2ccsc2)n1C1CC1 ZINC000360949446 526841416 /nfs/dbraw/zinc/84/14/16/526841416.db2.gz LCVOOKUIEWANRB-UHFFFAOYSA-N 0 2 280.422 2.812 20 0 CFADLN CC(C)(C)c1nc(=N[C@@H]2C[C@H]2c2ccco2)s[nH]1 ZINC000413597427 526854276 /nfs/dbraw/zinc/85/42/76/526854276.db2.gz ASFNGMSRJRTJOI-RKDXNWHRSA-N 0 2 263.366 2.819 20 0 CFADLN Cc1nc([C@@H](C)[NH2+][C@@H](C(=O)[O-])c2ccccc2)cs1 ZINC000050509670 527032859 /nfs/dbraw/zinc/03/28/59/527032859.db2.gz PBVNOXFNPQBYCG-NOZJJQNGSA-N 0 2 276.361 2.928 20 0 CFADLN O=C(C[C@H]1C=CCC1)Nc1nc(-c2ccccc2F)n[nH]1 ZINC000076686987 527157328 /nfs/dbraw/zinc/15/73/28/527157328.db2.gz NUEDKXOMNLYGDJ-JTQLQIEISA-N 0 2 286.310 2.906 20 0 CFADLN O=C(Nc1ccc2nn[nH]c2c1)c1ccccc1Cl ZINC000082284844 527305303 /nfs/dbraw/zinc/30/53/03/527305303.db2.gz IIEPAJZIJPDEKO-UHFFFAOYSA-N 0 2 272.695 2.864 20 0 CFADLN Cc1nc(N[C@H](CCC(=O)[O-])Cc2ccccc2)cc[nH+]1 ZINC000263548007 527352793 /nfs/dbraw/zinc/35/27/93/527352793.db2.gz INADCRWDERSISM-CQSZACIVSA-N 0 2 285.347 2.673 20 0 CFADLN CC(C)=CCNC(=O)c1cc(F)cc(Cl)c1O ZINC000191684418 527441972 /nfs/dbraw/zinc/44/19/72/527441972.db2.gz UDRLCUYVOFYAGD-UHFFFAOYSA-N 0 2 257.692 2.881 20 0 CFADLN O=C(N=c1ccc(C2CC2)n[nH]1)[C@H]1CCCc2sccc21 ZINC000333162185 527454419 /nfs/dbraw/zinc/45/44/19/527454419.db2.gz NVDSJVCGHXKASS-LBPRGKRZSA-N 0 2 299.399 2.896 20 0 CFADLN O=C(N=c1ccc(C2CC2)n[nH]1)c1csc(Cl)c1 ZINC000336407518 527455253 /nfs/dbraw/zinc/45/52/53/527455253.db2.gz CBTASDALCOAYBX-UHFFFAOYSA-N 0 2 279.752 2.743 20 0 CFADLN CCC1CCC(CNC(=O)N=c2cc(C)c(C)n[nH]2)CC1 ZINC000467470901 535315624 /nfs/dbraw/zinc/31/56/24/535315624.db2.gz AEZNAJHZXRTNMI-UHFFFAOYSA-N 0 2 290.411 2.853 20 0 CFADLN CC[C@@H](CN=c1[nH]ncs1)Oc1cccc(C)c1 ZINC000450368948 535747052 /nfs/dbraw/zinc/74/70/52/535747052.db2.gz LDUHVUQECPHGGV-NSHDSACASA-N 0 2 263.366 2.538 20 0 CFADLN CC[C@H](C)[C@@H](NS(=O)(=O)CC(C)(C)C)C(F)(F)F ZINC000443204372 535872559 /nfs/dbraw/zinc/87/25/59/535872559.db2.gz PEIAJPHJLBVNSU-DTWKUNHWSA-N 0 2 289.363 2.929 20 0 CFADLN O=C(NOCc1ccc(F)cc1)[C@]12CCO[C@H]1CCCC2 ZINC000935378121 649902966 /nfs/dbraw/zinc/90/29/66/649902966.db2.gz AFLSTNVFDXOLCS-GOEBONIOSA-N 0 2 293.338 2.723 20 0 CFADLN O=C(CNc1cccc(Cl)c1)NOCc1ccccc1 ZINC000753914912 574054847 /nfs/dbraw/zinc/05/48/47/574054847.db2.gz DFDNTUCDUHIAEF-UHFFFAOYSA-N 0 2 290.750 3.000 20 0 CFADLN C[C@@H]1CSCCN(C(=O)c2cccc(Cl)c2O)C1 ZINC000754493656 574097932 /nfs/dbraw/zinc/09/79/32/574097932.db2.gz FRPALCNILSQJIA-VIFPVBQESA-N 0 2 285.796 2.871 20 0 CFADLN C[C@@H](c1c(F)cccc1F)[N@@H+]1CCCN(C(=O)[O-])CC1 ZINC000739052146 574194929 /nfs/dbraw/zinc/19/49/29/574194929.db2.gz FYUAOPYZBSKBME-JTQLQIEISA-N 0 2 284.306 2.712 20 0 CFADLN C[C@@H](c1c(F)cccc1F)[N@H+]1CCCN(C(=O)[O-])CC1 ZINC000739052146 574194932 /nfs/dbraw/zinc/19/49/32/574194932.db2.gz FYUAOPYZBSKBME-JTQLQIEISA-N 0 2 284.306 2.712 20 0 CFADLN C[C@H]1CN(C(=O)[O-])CC[N@@H+]1Cc1ccc(Cl)s1 ZINC000739153672 574199576 /nfs/dbraw/zinc/19/95/76/574199576.db2.gz IEZHUDYYBRUYKV-QMMMGPOBSA-N 0 2 274.773 2.586 20 0 CFADLN C[C@H]1CN(C(=O)[O-])CC[N@H+]1Cc1ccc(Cl)s1 ZINC000739153672 574199577 /nfs/dbraw/zinc/19/95/77/574199577.db2.gz IEZHUDYYBRUYKV-QMMMGPOBSA-N 0 2 274.773 2.586 20 0 CFADLN CCN(CC)c1ccc(NC(=O)c2n[nH]c(C)c2O)cc1 ZINC000747650787 574204948 /nfs/dbraw/zinc/20/49/48/574204948.db2.gz IXBWGHGDALQKAM-UHFFFAOYSA-N 0 2 288.351 2.522 20 0 CFADLN O=C([O-])NC1(CNc2cc[nH+]c(C3CC3)n2)CCCCC1 ZINC000740548107 574255319 /nfs/dbraw/zinc/25/53/19/574255319.db2.gz LQFSENXPHXNSBE-UHFFFAOYSA-N 0 2 290.367 2.736 20 0 CFADLN COCCONC(=O)C1(c2cccs2)CCCCC1 ZINC000748768442 574265080 /nfs/dbraw/zinc/26/50/80/574265080.db2.gz SIAGUWILXUBUJL-UHFFFAOYSA-N 0 2 283.393 2.644 20 0 CFADLN CC(C)[C@H](CNc1ccc2ccccc2[nH+]1)NC(=O)[O-] ZINC000738791662 574296963 /nfs/dbraw/zinc/29/69/63/574296963.db2.gz YDMNGSISVNGGTE-ZDUSSCGKSA-N 0 2 273.336 2.939 20 0 CFADLN CCn1cc(NC(=S)Nc2cnccc2SC)cn1 ZINC000749897382 574314340 /nfs/dbraw/zinc/31/43/40/574314340.db2.gz MRVLGWIQSTWDEM-UHFFFAOYSA-N 0 2 293.421 2.829 20 0 CFADLN C[C@@H]1C[C@@H](CCNC(=O)c2cccc(Cl)c2O)CCO1 ZINC000753147676 574399407 /nfs/dbraw/zinc/39/94/07/574399407.db2.gz HTDGXNRRIBMKRA-MNOVXSKESA-N 0 2 297.782 2.981 20 0 CFADLN Cc1ccc(O)c(NC(=O)c2cccc(Cl)c2O)n1 ZINC000753471945 574402929 /nfs/dbraw/zinc/40/29/29/574402929.db2.gz WBOIDTYUEPHSOV-UHFFFAOYSA-N 0 2 278.695 2.707 20 0 CFADLN O=C([O-])[C@H]1c2ccccc2CC[N@@H+]1C/C(Cl)=C\Cl ZINC000227492115 602046930 /nfs/dbraw/zinc/04/69/30/602046930.db2.gz GCFGPSCLEGKKKQ-OFFHKIPUSA-N 0 2 286.158 2.989 20 0 CFADLN C[C@@H](CC(=O)[O-])[NH2+]c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000820088564 598218239 /nfs/dbraw/zinc/21/82/39/598218239.db2.gz BTYGKEVDMVLXKC-RWMBFGLXSA-N 0 2 292.379 2.575 20 0 CFADLN CCCC[C@@H]([NH2+]c1ccc(OC)cc1OC)C(=O)[O-] ZINC000232428174 600154574 /nfs/dbraw/zinc/15/45/74/600154574.db2.gz UOURHCAYIVXXDE-GFCCVEGCSA-N 0 2 267.325 2.759 20 0 CFADLN NC(=[NH+]OCc1ccc(F)cc1)c1cccc(C(=O)[O-])c1 ZINC000833078578 600805928 /nfs/dbraw/zinc/80/59/28/600805928.db2.gz QHEIJYJAQSZHTC-UHFFFAOYSA-N 0 2 288.278 2.571 20 0 CFADLN C[C@@H](c1ccc(F)cc1F)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000827934349 601446392 /nfs/dbraw/zinc/44/63/92/601446392.db2.gz DZGOJTQGOGSVQG-ISVAXAHUSA-N 0 2 273.254 2.524 20 0 CFADLN C[C@@H](c1ccc(F)cc1F)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000827934349 601446393 /nfs/dbraw/zinc/44/63/93/601446393.db2.gz DZGOJTQGOGSVQG-ISVAXAHUSA-N 0 2 273.254 2.524 20 0 CFADLN CCC1CCC([NH2+]Cc2nc(C(C)C)no2)(C(=O)[O-])CC1 ZINC000829107109 601494177 /nfs/dbraw/zinc/49/41/77/601494177.db2.gz GZBXOGDHOSZIQC-UHFFFAOYSA-N 0 2 295.383 2.706 20 0 CFADLN CCCc1noc(C[NH2+]C2(C(=O)[O-])CCC(CC)CC2)n1 ZINC000829574399 601494631 /nfs/dbraw/zinc/49/46/31/601494631.db2.gz YIKZDMQAEXRZKZ-UHFFFAOYSA-N 0 2 295.383 2.535 20 0 CFADLN Cc1[nH+]c(C(=O)[O-])cn1Cc1coc(-c2ccc(C)cc2)n1 ZINC000832907902 601639421 /nfs/dbraw/zinc/63/94/21/601639421.db2.gz BJXXHLOCPZBEAE-UHFFFAOYSA-N 0 2 297.314 2.901 20 0 CFADLN O=C([O-])[C@H]1c2ccccc2CC[N@H+]1C/C(Cl)=C\Cl ZINC000227492115 602046928 /nfs/dbraw/zinc/04/69/28/602046928.db2.gz GCFGPSCLEGKKKQ-OFFHKIPUSA-N 0 2 286.158 2.989 20 0 CFADLN Cc1cc(NC[C@@H]2CCCCN2C(=O)[O-])nc(C2CC2)[nH+]1 ZINC000740091099 602927191 /nfs/dbraw/zinc/92/71/91/602927191.db2.gz LJRWGWLOEKEQNP-LBPRGKRZSA-N 0 2 290.367 2.607 20 0 CFADLN C[C@H](c1ncc(C(C)(C)C)o1)[N@@H+]1CCC[C@H](NC(=O)[O-])C1 ZINC000825650136 603538798 /nfs/dbraw/zinc/53/87/98/603538798.db2.gz DWZWYVOHWZMRMT-MNOVXSKESA-N 0 2 295.383 2.765 20 0 CFADLN C[C@H](c1ncc(C(C)(C)C)o1)[N@H+]1CCC[C@H](NC(=O)[O-])C1 ZINC000825650136 603538801 /nfs/dbraw/zinc/53/88/01/603538801.db2.gz DWZWYVOHWZMRMT-MNOVXSKESA-N 0 2 295.383 2.765 20 0 CFADLN O=C([O-])N1CCC[C@@H]1C[NH2+][C@@H](Cc1ccccc1)C(F)F ZINC000834107635 605638441 /nfs/dbraw/zinc/63/84/41/605638441.db2.gz JCMKMJUQIILWRH-OLZOCXBDSA-N 0 2 298.333 2.595 20 0 CFADLN O=C([O-])N1CC[C@H]2CC[C@@H](C1)[N@@H+]2C/C(Cl)=C\Cl ZINC000834096455 605967201 /nfs/dbraw/zinc/96/72/01/605967201.db2.gz ZMWKICZGUJSGDI-URNYOCNJSA-N 0 2 279.167 2.522 20 0 CFADLN O=C([O-])N1CC[C@H]2CC[C@@H](C1)[N@H+]2C/C(Cl)=C\Cl ZINC000834096455 605967205 /nfs/dbraw/zinc/96/72/05/605967205.db2.gz ZMWKICZGUJSGDI-URNYOCNJSA-N 0 2 279.167 2.522 20 0 CFADLN O=C([O-])c1ccc(N2C[C@@H]3C[C@]3(c3ccccc3)C2)[nH+]c1 ZINC000900970146 620734929 /nfs/dbraw/zinc/73/49/29/620734929.db2.gz KIKAFVRKHRHXFL-WMLDXEAASA-N 0 2 280.327 2.558 20 0 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395444174 /nfs/dbraw/zinc/44/41/74/395444174.db2.gz RTFKNGGTKMTCQU-UHFFFAOYSA-N 0 2 289.282 2.513 20 0 CFADLN Cc1ccccc1CN=c1ccc(OCC(F)(F)F)n[nH]1 ZINC000647848280 395444889 /nfs/dbraw/zinc/44/48/89/395444889.db2.gz CHICDKCWBXJLEJ-UHFFFAOYSA-N 0 2 297.280 2.760 20 0 CFADLN O=C(N[C@@H]1CC[C@@H]2C[C@@H]2C1)c1c(O)cc(F)cc1F ZINC000649167780 395445339 /nfs/dbraw/zinc/44/53/39/395445339.db2.gz WFHYYIVHGWIFNB-NQMVMOMDSA-N 0 2 267.275 2.589 20 0 CFADLN CCc1cc(NS(=O)(=O)CCC2CCCC2)no1 ZINC000649582824 395531560 /nfs/dbraw/zinc/53/15/60/395531560.db2.gz IYNAFNXBWKTQSO-UHFFFAOYSA-N 0 2 272.370 2.559 20 0 CFADLN CCc1cnc(NS(=O)(=O)Cc2c(C)cccc2C)o1 ZINC000649597178 395536150 /nfs/dbraw/zinc/53/61/50/395536150.db2.gz OPLIJMHOJOIDOQ-UHFFFAOYSA-N 0 2 294.376 2.796 20 0 CFADLN Cc1onc(NS(=O)(=O)CCC2CCCC2)c1C ZINC000649633576 395543654 /nfs/dbraw/zinc/54/36/54/395543654.db2.gz PERHWIVSQPKTNM-UHFFFAOYSA-N 0 2 272.370 2.613 20 0 CFADLN COc1cccc2c1[nH+]cc(C(=O)[O-])c2N1CC[C@@H](C)C1 ZINC000649386930 395482711 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CFADLN C[C@H]1C[C@@H](C(F)(F)F)CCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000650771823 397892047 /nfs/dbraw/zinc/89/20/47/397892047.db2.gz HJRLXBZSMJOXSW-IUCAKERBSA-N 0 2 288.269 2.947 20 0 CFADLN Cc1ccc2c(c1)C[N@@H+](Cc1nc(C(=O)[O-])cs1)CC2 ZINC000656759048 413185188 /nfs/dbraw/zinc/18/51/88/413185188.db2.gz UZHPTLMOTVSBJI-UHFFFAOYSA-N 0 2 288.372 2.708 20 0 CFADLN Cc1ccc2c(c1)C[N@H+](Cc1nc(C(=O)[O-])cs1)CC2 ZINC000656759048 413185194 /nfs/dbraw/zinc/18/51/94/413185194.db2.gz UZHPTLMOTVSBJI-UHFFFAOYSA-N 0 2 288.372 2.708 20 0 CFADLN Cc1nc(NC[C@@H](CC(=O)[O-])C2CC2)c2c([nH+]1)CCCC2 ZINC000656782500 413219688 /nfs/dbraw/zinc/21/96/88/413219688.db2.gz FOVMFNTXLKMTLJ-GFCCVEGCSA-N 0 2 289.379 2.577 20 0 CFADLN C[C@@H]1CCSCCN1C(=O)c1cc(F)c(O)c(F)c1 ZINC000190064003 296622641 /nfs/dbraw/zinc/62/26/41/296622641.db2.gz QCPYKHPDEIIFOV-MRVPVSSYSA-N 0 2 287.331 2.638 20 0 CFADLN C[C@@H]1CC[C@@H](C)N(C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000186843136 296639053 /nfs/dbraw/zinc/63/90/53/296639053.db2.gz 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O=C([O-])C/C(=C/c1[nH]cc[nH+]1)c1nc2ccccc2o1 ZINC000731156724 574111429 /nfs/dbraw/zinc/11/14/29/574111429.db2.gz KGGCDECKBDETTJ-CLFYSBASSA-N 0 2 269.260 2.566 20 0 CFADLN Cc1cccc2nc(C[NH2+][C@H](C(=O)[O-])c3ccccc3)cn21 ZINC000738750533 574182806 /nfs/dbraw/zinc/18/28/06/574182806.db2.gz UKTQBFUTUPIPLU-INIZCTEOSA-N 0 2 295.342 2.558 20 0 CFADLN Cc1oc(C[N@@H+]2CCn3cccc3[C@@H]2C)cc1C(=O)[O-] ZINC000738981819 574191976 /nfs/dbraw/zinc/19/19/76/574191976.db2.gz YIIXHDINZWPKFY-JTQLQIEISA-N 0 2 274.320 2.665 20 0 CFADLN Cc1oc(C[N@H+]2CCn3cccc3[C@@H]2C)cc1C(=O)[O-] ZINC000738981819 574191978 /nfs/dbraw/zinc/19/19/78/574191978.db2.gz YIIXHDINZWPKFY-JTQLQIEISA-N 0 2 274.320 2.665 20 0 CFADLN O=C([O-])[C@@H]([NH2+]Cc1ccc(Cl)o1)c1ccc(F)cc1 ZINC000739501846 574215950 /nfs/dbraw/zinc/21/59/50/574215950.db2.gz ZVWFXUHGVFQGAR-LBPRGKRZSA-N 0 2 283.686 2.988 20 0 CFADLN CCc1nc(C[N@@H+]2CCCC[C@@H]2[C@@H](C)NC(=O)[O-])cs1 ZINC000739552832 574219137 /nfs/dbraw/zinc/21/91/37/574219137.db2.gz QAWPSVFZPDTHAS-ZYHUDNBSSA-N 0 2 297.424 2.716 20 0 CFADLN CCc1nc(C[N@H+]2CCCC[C@@H]2[C@@H](C)NC(=O)[O-])cs1 ZINC000739552832 574219141 /nfs/dbraw/zinc/21/91/41/574219141.db2.gz QAWPSVFZPDTHAS-ZYHUDNBSSA-N 0 2 297.424 2.716 20 0 CFADLN O=C([O-])N1CCC[C@@H](Nc2ccc3ccccc3[nH+]2)C1 ZINC000739927768 574229886 /nfs/dbraw/zinc/22/98/86/574229886.db2.gz NOQUOENDCLUAPH-GFCCVEGCSA-N 0 2 271.320 2.789 20 0 CFADLN CCCCCC[C@](C)(CCC)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000748418811 574251485 /nfs/dbraw/zinc/25/14/85/574251485.db2.gz MOCAPMLDBHZYEN-HNNXBMFYSA-N 0 2 296.415 2.903 20 0 CFADLN O=C(N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1)C(F)(F)F ZINC000725890046 574352582 /nfs/dbraw/zinc/35/25/82/574352582.db2.gz OPYRRDHCOMTRNC-MNOVXSKESA-N 0 2 291.244 2.724 20 0 CFADLN C[C@@H](CNC(=O)[O-])[N@H+](C)Cc1csc(C2CCCC2)n1 ZINC000738938865 574377176 /nfs/dbraw/zinc/37/71/76/574377176.db2.gz BAKIQCIJJGFROG-JTQLQIEISA-N 0 2 297.424 2.889 20 0 CFADLN C[C@@H](CNC(=O)[O-])[N@@H+](C)Cc1csc(C2CCCC2)n1 ZINC000738938865 574377178 /nfs/dbraw/zinc/37/71/78/574377178.db2.gz BAKIQCIJJGFROG-JTQLQIEISA-N 0 2 297.424 2.889 20 0 CFADLN C[C@H](CC(=O)[O-])[NH2+]c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000820088566 598218295 /nfs/dbraw/zinc/21/82/95/598218295.db2.gz BTYGKEVDMVLXKC-UPJWGTAASA-N 0 2 292.379 2.575 20 0 CFADLN O=C(NCCC(F)(F)F)c1cccc(Cl)c1O ZINC000775762642 628063842 /nfs/dbraw/zinc/06/38/42/628063842.db2.gz CMDCLNWQVVUVGH-UHFFFAOYSA-N 0 2 267.634 2.728 20 0 CFADLN Cc1ccc2[nH+]c(CSC[C@@H](C)C(=O)[O-])cn2c1 ZINC000086108551 600599601 /nfs/dbraw/zinc/59/96/01/600599601.db2.gz WCBYBMJYMLOUDS-SNVBAGLBSA-N 0 2 264.350 2.597 20 0 CFADLN CC[C@@H]([NH2+][C@H](c1nccs1)c1ccccc1)C(=O)[O-] ZINC000828982946 600993430 /nfs/dbraw/zinc/99/34/30/600993430.db2.gz KEURUPLYWOCYAS-NEPJUHHUSA-N 0 2 276.361 2.685 20 0 CFADLN C/C(=C\C[NH+](Cc1ccco1)Cc1ccco1)C(=O)[O-] ZINC000825730108 601047945 /nfs/dbraw/zinc/04/79/45/601047945.db2.gz RDXYHOUUAXCZRE-WUXMJOGZSA-N 0 2 275.304 2.906 20 0 CFADLN CCOC(=O)C[N@H+](Cc1cc(C(=O)[O-])sc1C)C(C)C ZINC000829847448 601620872 /nfs/dbraw/zinc/62/08/72/601620872.db2.gz FTPYIQMECLPOCA-UHFFFAOYSA-N 0 2 299.392 2.528 20 0 CFADLN CCOC(=O)C[N@@H+](Cc1cc(C(=O)[O-])sc1C)C(C)C ZINC000829847448 601620873 /nfs/dbraw/zinc/62/08/73/601620873.db2.gz FTPYIQMECLPOCA-UHFFFAOYSA-N 0 2 299.392 2.528 20 0 CFADLN CCC[N@H+](CC(=O)OCC)Cc1cc(C(=O)[O-])sc1C ZINC000829481885 601623080 /nfs/dbraw/zinc/62/30/80/601623080.db2.gz FSMGNKJEBTXBQB-UHFFFAOYSA-N 0 2 299.392 2.530 20 0 CFADLN CCC[N@@H+](CC(=O)OCC)Cc1cc(C(=O)[O-])sc1C ZINC000829481885 601623081 /nfs/dbraw/zinc/62/30/81/601623081.db2.gz FSMGNKJEBTXBQB-UHFFFAOYSA-N 0 2 299.392 2.530 20 0 CFADLN Cc1nc(NCc2ccc([C@@H](C)NC(=O)[O-])cc2)cc[nH+]1 ZINC000830817729 604348447 /nfs/dbraw/zinc/34/84/47/604348447.db2.gz BVAMHSLYEJDUFW-SNVBAGLBSA-N 0 2 286.335 2.726 20 0 CFADLN Cc1ccc(C[N@@H+]2Cc3ccccc3C[C@H]2C(=O)[O-])o1 ZINC000061448999 604465514 /nfs/dbraw/zinc/46/55/14/604465514.db2.gz JCCFCPFYYKWOQT-HNNXBMFYSA-N 0 2 271.316 2.600 20 0 CFADLN Cc1ccc(C[N@H+]2Cc3ccccc3C[C@H]2C(=O)[O-])o1 ZINC000061448999 604465516 /nfs/dbraw/zinc/46/55/16/604465516.db2.gz JCCFCPFYYKWOQT-HNNXBMFYSA-N 0 2 271.316 2.600 20 0 CFADLN COc1ccc([NH2+]CC2CCN(C(=O)[O-])CC2)c(OC)c1 ZINC000829479240 604502119 /nfs/dbraw/zinc/50/21/19/604502119.db2.gz GTFKHKVHFMDYIH-UHFFFAOYSA-N 0 2 294.351 2.506 20 0 CFADLN C/C(=C/C[NH2+]C1(C(=O)OC(C)(C)C)CCCCC1)C(=O)[O-] ZINC000833386920 604767490 /nfs/dbraw/zinc/76/74/90/604767490.db2.gz ZNJHJTHVDJMHJK-WQLSENKSSA-N 0 2 297.395 2.652 20 0 CFADLN C/C(=C\C[N@@H+]1CCO[C@H](c2ccc(F)c(C)c2)C1)C(=O)[O-] ZINC000833383578 605051673 /nfs/dbraw/zinc/05/16/73/605051673.db2.gz OLODSCCBSNSGNH-RILDOFPPSA-N 0 2 293.338 2.538 20 0 CFADLN C/C(=C\C[N@H+]1CCO[C@H](c2ccc(F)c(C)c2)C1)C(=O)[O-] ZINC000833383578 605051676 /nfs/dbraw/zinc/05/16/76/605051676.db2.gz OLODSCCBSNSGNH-RILDOFPPSA-N 0 2 293.338 2.538 20 0 CFADLN C[N@H+](CCNC(=O)[O-])Cc1csc(-c2ccccc2)n1 ZINC000833873453 605501977 /nfs/dbraw/zinc/50/19/77/605501977.db2.gz XGAJKVBWLGPILJ-UHFFFAOYSA-N 0 2 291.376 2.510 20 0 CFADLN C[N@@H+](CCNC(=O)[O-])Cc1csc(-c2ccccc2)n1 ZINC000833873453 605501981 /nfs/dbraw/zinc/50/19/81/605501981.db2.gz XGAJKVBWLGPILJ-UHFFFAOYSA-N 0 2 291.376 2.510 20 0 CFADLN O=C([O-])N1CCC[C@H]1C[NH2+][C@@H](Cc1ccccc1)C(F)F ZINC000834107638 605638218 /nfs/dbraw/zinc/63/82/18/605638218.db2.gz JCMKMJUQIILWRH-STQMWFEESA-N 0 2 298.333 2.595 20 0 CFADLN O=C([O-])N1CCC[C@H](Nc2ccc([NH+]3CCCC3)cc2)C1 ZINC000834108461 605654329 /nfs/dbraw/zinc/65/43/29/605654329.db2.gz UKWUCAGCWGIFBV-AWEZNQCLSA-N 0 2 289.379 2.841 20 0 CFADLN O=C([O-])NC1C[C@H]2CCC[C@@H](C1)[N@H+]2C/C(Cl)=C\Cl ZINC000832234598 605940265 /nfs/dbraw/zinc/94/02/65/605940265.db2.gz DYARTOPPJXBEOR-QBGXRUMNSA-N 0 2 293.194 2.959 20 0 CFADLN O=C([O-])NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2C/C(Cl)=C\Cl ZINC000832234598 605940268 /nfs/dbraw/zinc/94/02/68/605940268.db2.gz DYARTOPPJXBEOR-QBGXRUMNSA-N 0 2 293.194 2.959 20 0 CFADLN Cc1ccc2c(c1C)OC[C@@H]2Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000900989211 620741572 /nfs/dbraw/zinc/74/15/72/620741572.db2.gz VKSVYVPUCMMOKC-ZDUSSCGKSA-N 0 2 284.315 2.942 20 0 CFADLN Cc1ccccc1[C@H]1CN(c2[nH+]cccc2C(=O)[O-])CCO1 ZINC000900989738 620742213 /nfs/dbraw/zinc/74/22/13/620742213.db2.gz YAOYOESMQRNPBQ-OAHLLOKOSA-N 0 2 298.342 2.666 20 0 CFADLN O=C(c1cccc(Cl)c1O)N1CC[C@H]1C(F)F ZINC000868604052 617929495 /nfs/dbraw/zinc/92/94/95/617929495.db2.gz OQGNBSUUIQUGRF-QMMMGPOBSA-N 0 2 261.655 2.525 20 0 CFADLN CN(C)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000014256959 617965904 /nfs/dbraw/zinc/96/59/04/617965904.db2.gz GXJYWKAHLPCOIE-UHFFFAOYSA-N 0 2 282.390 2.615 20 0 CFADLN Cc1ccc(C[NH2+][C@]2(C(=O)[O-])CCc3ccccc32)o1 ZINC000053043212 618211912 /nfs/dbraw/zinc/21/19/12/618211912.db2.gz GPTLWQRIIQDVBS-MRXNPFEDSA-N 0 2 271.316 2.604 20 0 CFADLN CN(Cc1ccccc1O)C(=O)c1c(O)cc(F)cc1F ZINC000066046891 618434085 /nfs/dbraw/zinc/43/40/85/618434085.db2.gz NGFVQOLYCGSIKI-UHFFFAOYSA-N 0 2 293.269 2.648 20 0 CFADLN Cc1ncc(C(=O)NNC(=O)CCC2CCCCC2)s1 ZINC000066555172 618623206 /nfs/dbraw/zinc/62/32/06/618623206.db2.gz LVTAXRPJVYDTDH-UHFFFAOYSA-N 0 2 295.408 2.573 20 0 CFADLN O=S(=O)(Nc1cccc(F)n1)c1cccc(Cl)c1 ZINC000162285729 618660753 /nfs/dbraw/zinc/66/07/53/618660753.db2.gz ALDNWNYRISWFDE-UHFFFAOYSA-N 0 2 286.715 2.675 20 0 CFADLN O=S(=O)(/C=C/c1cccc(Cl)c1)Nc1ncccn1 ZINC000184215824 618913080 /nfs/dbraw/zinc/91/30/80/618913080.db2.gz PZRHHGXHSRKRKC-VMPITWQZSA-N 0 2 295.751 2.543 20 0 CFADLN C[C@@H]([NH2+][C@@H](C)Cn1cc[nH+]c1)c1cnn(-c2ccccc2)c1 ZINC000317206458 619108051 /nfs/dbraw/zinc/10/80/51/619108051.db2.gz JCNLQWVUHJVMOD-LSDHHAIUSA-N 0 2 295.390 2.808 20 0 CFADLN O=C(C(F)C(F)(F)F)N1CC[C@@H]1C1CCCC1 ZINC000889407597 619195600 /nfs/dbraw/zinc/19/56/00/619195600.db2.gz SBWFSVFDOALRFU-RKDXNWHRSA-N 0 2 253.239 2.678 20 0 CFADLN O=C([C@@H](F)C(F)(F)F)N1CC[C@@H]1C1CCCC1 ZINC000889407597 619195602 /nfs/dbraw/zinc/19/56/02/619195602.db2.gz SBWFSVFDOALRFU-RKDXNWHRSA-N 0 2 253.239 2.678 20 0 CFADLN Cc1nnc([C@H]2CC[N@H+](Cc3c(F)cc(C)cc3F)C2)[nH]1 ZINC000895013718 619526267 /nfs/dbraw/zinc/52/62/67/619526267.db2.gz VZISGIIYWGUOGL-NSHDSACASA-N 0 2 292.333 2.689 20 0 CFADLN Cc1nnc([C@H]2CC[N@@H+](Cc3c(F)cc(C)cc3F)C2)[nH]1 ZINC000895013718 619526269 /nfs/dbraw/zinc/52/62/69/619526269.db2.gz VZISGIIYWGUOGL-NSHDSACASA-N 0 2 292.333 2.689 20 0 CFADLN Cc1n[nH]c([C@H]2CC[N@H+](Cc3c(F)cc(C)cc3F)C2)n1 ZINC000895013718 619526270 /nfs/dbraw/zinc/52/62/70/619526270.db2.gz VZISGIIYWGUOGL-NSHDSACASA-N 0 2 292.333 2.689 20 0 CFADLN Cc1nnc([C@@H]2CC[N@H+](Cc3c(F)cc(C)cc3F)C2)[nH]1 ZINC000895013717 619526386 /nfs/dbraw/zinc/52/63/86/619526386.db2.gz VZISGIIYWGUOGL-LLVKDONJSA-N 0 2 292.333 2.689 20 0 CFADLN Cc1nnc([C@@H]2CC[N@@H+](Cc3c(F)cc(C)cc3F)C2)[nH]1 ZINC000895013717 619526388 /nfs/dbraw/zinc/52/63/88/619526388.db2.gz VZISGIIYWGUOGL-LLVKDONJSA-N 0 2 292.333 2.689 20 0 CFADLN Cc1n[nH]c([C@@H]2CC[N@H+](Cc3c(F)cc(C)cc3F)C2)n1 ZINC000895013717 619526390 /nfs/dbraw/zinc/52/63/90/619526390.db2.gz VZISGIIYWGUOGL-LLVKDONJSA-N 0 2 292.333 2.689 20 0 CFADLN O=C(NOCc1ccccn1)C1(c2cccc(F)c2)CC1 ZINC000909539231 619844157 /nfs/dbraw/zinc/84/41/57/619844157.db2.gz XTBSWYSBCGSCFY-UHFFFAOYSA-N 0 2 286.306 2.500 20 0 CFADLN Cc1cc(S(=O)(=O)Nc2ccc(Cl)nc2)c(C)o1 ZINC000182776661 625381325 /nfs/dbraw/zinc/38/13/25/625381325.db2.gz AQSZSARSJPSKNX-UHFFFAOYSA-N 0 2 286.740 2.746 20 0 CFADLN CNc1nc(NC(C)(C)CCC(=O)[O-])[nH+]c2ccccc21 ZINC000262963507 620095841 /nfs/dbraw/zinc/09/58/41/620095841.db2.gz ABPZJIIEUVRELC-UHFFFAOYSA-N 0 2 288.351 2.727 20 0 CFADLN Cc1cc(C(C#N)C(=O)COc2ccccc2C)nc(C)n1 ZINC000041574084 620446086 /nfs/dbraw/zinc/44/60/86/620446086.db2.gz LOMANDSJLOBFIA-CQSZACIVSA-N 0 2 295.342 2.657 20 0 CFADLN CO[C@@H](C)c1cc(=O)n(-c2ccc(Cl)cc2F)[nH]1 ZINC000899360538 620552322 /nfs/dbraw/zinc/55/23/22/620552322.db2.gz LNKMMAZKNIRFEH-ZETCQYMHSA-N 0 2 270.691 2.607 20 0 CFADLN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(F)c(F)c3)N=C12 ZINC000899360868 620552330 /nfs/dbraw/zinc/55/23/30/620552330.db2.gz PQYJEHHPDGHADK-APPZFPTMSA-N 0 2 250.248 2.714 20 0 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