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(C(=O)OC)NOc2c(O)n(-c3cccc(C(F)(F)F)c3)c(O)c21 ZINC000001388144 568923000 /nfs/dbraw/zinc/92/30/00/568923000.db2.gz FFTRWFKNNRUIAX-NXEZZACHSA-N 0 2 402.281 0.183 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21 ZINC000001388144 568922998 /nfs/dbraw/zinc/92/29/98/568922998.db2.gz FFTRWFKNNRUIAX-NXEZZACHSA-N 0 2 402.281 0.183 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21 ZINC000001396799 568926501 /nfs/dbraw/zinc/92/65/01/568926501.db2.gz FKSFAHWMBVHZTP-NXEZZACHSA-N 0 2 403.174 0.471 50 0 HCAALN NC(=O)C1CCN(C(=O)CCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000002975319 568832403 /nfs/dbraw/zinc/83/24/03/568832403.db2.gz CYLMVAVRRTYPOK-UHFFFAOYSA-N 0 2 404.448 0.902 50 0 HCAALN CC(=O)C(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004034521 568879192 /nfs/dbraw/zinc/87/91/92/568879192.db2.gz XDQHBERQYYPOKY-LBPRGKRZSA-N 0 2 417.447 0.425 50 0 HCAALN CC(=O)[C@H](Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004034521 568879189 /nfs/dbraw/zinc/87/91/89/568879189.db2.gz XDQHBERQYYPOKY-LBPRGKRZSA-N 0 2 417.447 0.425 50 0 HCAALN CC(=O)C(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004034522 568879127 /nfs/dbraw/zinc/87/91/27/568879127.db2.gz XDQHBERQYYPOKY-GFCCVEGCSA-N 0 2 417.447 0.425 50 0 HCAALN CC(=O)[C@@H](Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004034522 568879125 /nfs/dbraw/zinc/87/91/25/568879125.db2.gz XDQHBERQYYPOKY-GFCCVEGCSA-N 0 2 417.447 0.425 50 0 HCAALN CCCCc1nc(S[C@@H](C(C)=O)C(=O)N(C)C)c2c(n1)n(C)c(=O)n(C)c2=O ZINC000004354014 558439822 /nfs/dbraw/zinc/43/98/22/558439822.db2.gz LKUWMCOYGFGYTI-ZDUSSCGKSA-N 0 2 407.496 0.508 50 0 HCAALN CCCCc1nc(SC(C(C)=O)C(=O)N(C)C)c2c(n1)n(C)c(=O)n(C)c2=O ZINC000004354014 558439818 /nfs/dbraw/zinc/43/98/18/558439818.db2.gz LKUWMCOYGFGYTI-ZDUSSCGKSA-N 0 2 407.496 0.508 50 0 HCAALN CCCCc1nc(S[C@H](C(C)=O)C(=O)N(C)C)c2c(n1)n(C)c(=O)n(C)c2=O ZINC000004354015 558439858 /nfs/dbraw/zinc/43/98/58/558439858.db2.gz LKUWMCOYGFGYTI-CYBMUJFWSA-N 0 2 407.496 0.508 50 0 HCAALN CCCCc1nc(SC(C(C)=O)C(=O)N(C)C)c2c(n1)n(C)c(=O)n(C)c2=O ZINC000004354015 558439854 /nfs/dbraw/zinc/43/98/54/558439854.db2.gz LKUWMCOYGFGYTI-CYBMUJFWSA-N 0 2 407.496 0.508 50 0 HCAALN CC(=O)[C@H](Sc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004354019 558439768 /nfs/dbraw/zinc/43/97/68/558439768.db2.gz LERZCSFDOJTSRS-ZDUSSCGKSA-N 0 2 419.507 0.823 50 0 HCAALN CC(=O)C(Sc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004354019 558439765 /nfs/dbraw/zinc/43/97/65/558439765.db2.gz LERZCSFDOJTSRS-ZDUSSCGKSA-N 0 2 419.507 0.823 50 0 HCAALN CC(=O)[C@@H](Sc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004354021 558439801 /nfs/dbraw/zinc/43/98/01/558439801.db2.gz LERZCSFDOJTSRS-CYBMUJFWSA-N 0 2 419.507 0.823 50 0 HCAALN CC(=O)C(Sc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000004354021 558439799 /nfs/dbraw/zinc/43/97/99/558439799.db2.gz LERZCSFDOJTSRS-CYBMUJFWSA-N 0 2 419.507 0.823 50 0 HCAALN COc1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccc(OC)cc3OC)[nH]c2=O)c(OC)c1 ZINC000005320607 560564726 /nfs/dbraw/zinc/56/47/26/560564726.db2.gz KTYLMKJLKKRKBV-BUOZRGFLSA-N 0 2 410.426 0.755 50 0 HCAALN Cn1c(O)c(Cc2ccc(Cc3c(O)n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O ZINC000005351191 560569044 /nfs/dbraw/zinc/56/90/44/560569044.db2.gz JBMCPOMWLIVTPK-UHFFFAOYSA-N 0 2 414.418 0.105 50 0 HCAALN Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c1=O ZINC000008617381 571095665 /nfs/dbraw/zinc/09/56/65/571095665.db2.gz DSHOMIYYVYAOIX-UHFFFAOYSA-N 0 2 409.493 0.511 50 0 HCAALN N=C1NC(=O)C(CC(=O)Nc2ccccc2NC(=O)C[C@H]2SC(=N)NC2=O)S1 ZINC000008826650 571122132 /nfs/dbraw/zinc/12/21/32/571122132.db2.gz JLWXAROJPFBYRJ-NXEZZACHSA-N 0 2 420.476 0.677 50 0 HCAALN N=C1NC(=O)C(CC(=O)Nc2ccc(NC(=O)C[C@H]3SC(=N)NC3=O)cc2)S1 ZINC000008826675 571122237 /nfs/dbraw/zinc/12/22/37/571122237.db2.gz SSQHVBSEOPRVSN-NXEZZACHSA-N 0 2 420.476 0.677 50 0 HCAALN CC1=[NH+]N(CC(=O)[O-])c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 ZINC000008991963 571207538 /nfs/dbraw/zinc/20/75/38/571207538.db2.gz QTTLOPNFIHHTNI-UHFFFAOYSA-N 0 2 400.370 0.365 50 0 HCAALN CC1=[NH+]N(CC(=O)[O-])c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 ZINC000009421428 571257064 /nfs/dbraw/zinc/25/70/64/571257064.db2.gz VNTNAHDBUIDGIU-UHFFFAOYSA-N 0 2 416.825 0.879 50 0 HCAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000009485059 571262245 /nfs/dbraw/zinc/26/22/45/571262245.db2.gz GKIISFHZWIXRBA-YPMHNXCESA-N 0 2 401.824 0.277 50 0 HCAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000009485061 571262257 /nfs/dbraw/zinc/26/22/57/571262257.db2.gz GKIISFHZWIXRBA-AAEUAGOBSA-N 0 2 401.824 0.277 50 0 HCAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000009485063 571262283 /nfs/dbraw/zinc/26/22/83/571262283.db2.gz GKIISFHZWIXRBA-DGCLKSJQSA-N 0 2 401.824 0.277 50 0 HCAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1O ZINC000009485066 571262285 /nfs/dbraw/zinc/26/22/85/571262285.db2.gz GKIISFHZWIXRBA-WCQYABFASA-N 0 2 401.824 0.277 50 0 HCAALN C[C@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc3nnn(O)c3c2)c1)C(N)=O ZINC000009509056 571263917 /nfs/dbraw/zinc/26/39/17/571263917.db2.gz PGMLRVBXGQWSDJ-VIFPVBQESA-N 0 2 405.392 0.500 50 0 HCAALN C[C@@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc3nnn(O)c3c2)c1)C(N)=O ZINC000009509058 571263902 /nfs/dbraw/zinc/26/39/02/571263902.db2.gz PGMLRVBXGQWSDJ-SECBINFHSA-N 0 2 405.392 0.500 50 0 HCAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)s1 ZINC000010381881 571301625 /nfs/dbraw/zinc/30/16/25/571301625.db2.gz YBCRWUGHCRKICN-UHFFFAOYSA-N 0 2 423.476 0.989 50 0 HCAALN COC(=O)C[C@@]1(C(=O)OC)SC(Nc2ccccc2)=NN1c1nnc(C)c(=O)[nH]1 ZINC000011667073 559150903 /nfs/dbraw/zinc/15/09/03/559150903.db2.gz QXVMOKWHDZBWFR-KRWDZBQOSA-N 0 2 418.435 0.842 50 0 HCAALN COC(=O)C[C@]1(C(=O)OC)SC(Nc2ccccc2)=NN1c1nnc(C)c(=O)[nH]1 ZINC000011667074 559150897 /nfs/dbraw/zinc/15/08/97/559150897.db2.gz QXVMOKWHDZBWFR-QGZVFWFLSA-N 0 2 418.435 0.842 50 0 HCAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)N[C@@H]1CCS(=O)(=O)C1 ZINC000012324124 568471628 /nfs/dbraw/zinc/47/16/28/568471628.db2.gz WPSXZJXERQMSMU-LLVKDONJSA-N 0 2 415.518 0.790 50 0 HCAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)N[C@H]1CCS(=O)(=O)C1 ZINC000012324125 568471624 /nfs/dbraw/zinc/47/16/24/568471624.db2.gz WPSXZJXERQMSMU-NSHDSACASA-N 0 2 415.518 0.790 50 0 HCAALN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012536255 568845821 /nfs/dbraw/zinc/84/58/21/568845821.db2.gz STJBBHZTWSIUSC-UHFFFAOYSA-N 0 2 414.509 0.859 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C2NN1 ZINC000013395562 569413277 /nfs/dbraw/zinc/41/32/77/569413277.db2.gz HGHBIIWQWDTADB-BDAKNGLRSA-N 0 2 419.747 0.981 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]2NN1 ZINC000013395562 569413275 /nfs/dbraw/zinc/41/32/75/569413275.db2.gz HGHBIIWQWDTADB-BDAKNGLRSA-N 0 2 419.747 0.981 50 0 HCAALN CCn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1 ZINC000014230195 569258981 /nfs/dbraw/zinc/25/89/81/569258981.db2.gz XVKZTTMUMSDRLI-UHFFFAOYSA-N 0 2 400.482 0.725 50 0 HCAALN C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1 ZINC000014235419 559161281 /nfs/dbraw/zinc/16/12/81/559161281.db2.gz UWSFLILSTQFZLH-DOMZBBRYSA-N 0 2 424.475 0.821 50 0 HCAALN C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1 ZINC000014235423 559161283 /nfs/dbraw/zinc/16/12/83/559161283.db2.gz UWSFLILSTQFZLH-WFASDCNBSA-N 0 2 424.475 0.821 50 0 HCAALN C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1 ZINC000014235428 559161248 /nfs/dbraw/zinc/16/12/48/559161248.db2.gz UWSFLILSTQFZLH-IUODEOHRSA-N 0 2 424.475 0.821 50 0 HCAALN C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1 ZINC000014235432 559161275 /nfs/dbraw/zinc/16/12/75/559161275.db2.gz UWSFLILSTQFZLH-SWLSCSKDSA-N 0 2 424.475 0.821 50 0 HCAALN CCC[C@@H]1NC2(C(=O)NC(=O)NC2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000015277555 568869333 /nfs/dbraw/zinc/86/93/33/568869333.db2.gz MZCHVIMTBWQPRQ-BPUTZDHNSA-N 0 2 420.425 0.822 50 0 HCAALN COc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C)cc(OC)c1OC ZINC000015670702 568961771 /nfs/dbraw/zinc/96/17/71/568961771.db2.gz HTSWDUVDYRTCIH-LBPRGKRZSA-N 0 2 404.423 0.596 50 0 HCAALN COc1cc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C)cc(OC)c1OC ZINC000015670703 568961968 /nfs/dbraw/zinc/96/19/68/568961968.db2.gz HTSWDUVDYRTCIH-GFCCVEGCSA-N 0 2 404.423 0.596 50 0 HCAALN CN1CCN(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 ZINC000016347309 558787151 /nfs/dbraw/zinc/78/71/51/558787151.db2.gz STTSSSHCCCZFPP-UHFFFAOYSA-N 0 2 407.525 0.726 50 0 HCAALN COc1c2c(cc3c1[C@H](CC(=O)c1c([O-])n(C)c(=O)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020112959 568589039 /nfs/dbraw/zinc/58/90/39/568589039.db2.gz FZMBKMJMGLZRNL-NSHDSACASA-N 0 2 417.418 0.329 50 0 biogenic HCAALN COc1c2c(cc3c1[C@H](CC(=O)c1c([O-])n(C)c(=O)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000020112959 568589036 /nfs/dbraw/zinc/58/90/36/568589036.db2.gz FZMBKMJMGLZRNL-NSHDSACASA-N 0 2 417.418 0.329 50 0 biogenic HCAALN COc1c2c(cc3c1[C@@H](CC(=O)c1c([O-])n(C)c(=O)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020112961 568589236 /nfs/dbraw/zinc/58/92/36/568589236.db2.gz FZMBKMJMGLZRNL-LLVKDONJSA-N 0 2 417.418 0.329 50 0 biogenic HCAALN COc1c2c(cc3c1[C@@H](CC(=O)c1c([O-])n(C)c(=O)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000020112961 568589235 /nfs/dbraw/zinc/58/92/35/568589235.db2.gz FZMBKMJMGLZRNL-LLVKDONJSA-N 0 2 417.418 0.329 50 0 biogenic HCAALN Cc1nn2c(nc(C)c(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)c2=O)[nH]1 ZINC000020177883 568592766 /nfs/dbraw/zinc/59/27/66/568592766.db2.gz URNHJYHIBZYVSW-UHFFFAOYSA-N 0 2 403.424 0.438 50 0 HCAALN CCc1nn2c(nc(C)c(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)c2=O)[nH]1 ZINC000020177917 568592859 /nfs/dbraw/zinc/59/28/59/568592859.db2.gz IINVUQLTQLQSBZ-UHFFFAOYSA-N 0 2 417.451 0.692 50 0 HCAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(OCC(N)=O)c2)c1 ZINC000024431269 558597383 /nfs/dbraw/zinc/59/73/83/558597383.db2.gz HYXATLUITILFIG-UHFFFAOYSA-N 0 2 422.415 0.925 50 0 HCAALN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000025893166 558651522 /nfs/dbraw/zinc/65/15/22/558651522.db2.gz MLYLGUPABHUVLI-UHFFFAOYSA-N 0 2 417.451 0.618 50 0 HCAALN O=C(CNc1cc2c(cc1Br)OCCO2)N[C@@H]1CCS(=O)(=O)C1 ZINC000025897078 558651764 /nfs/dbraw/zinc/65/17/64/558651764.db2.gz UROPOCMTOHVBNW-SECBINFHSA-N 0 2 405.270 0.936 50 0 HCAALN O=C(CNc1cc2c(cc1Br)OCCO2)N[C@H]1CCS(=O)(=O)C1 ZINC000025897084 558651730 /nfs/dbraw/zinc/65/17/30/558651730.db2.gz UROPOCMTOHVBNW-VIFPVBQESA-N 0 2 405.270 0.936 50 0 HCAALN CS(=O)(=O)Nc1nc(CC(=O)N2CCN(C(=O)N3CCCCC3)CC2)cs1 ZINC000032770909 525229465 /nfs/dbraw/zinc/22/94/65/525229465.db2.gz FACMWGBHSGCOHT-UHFFFAOYSA-N 0 2 415.541 0.807 50 0 HCAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)C)CC2)c(C(=O)[O-])c1 ZINC000033253146 558921316 /nfs/dbraw/zinc/92/13/16/558921316.db2.gz RGNZZKWECMIGGH-UHFFFAOYSA-N 0 2 412.512 0.793 50 0 HCAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)[O-])CC1 ZINC000033253163 558921291 /nfs/dbraw/zinc/92/12/91/558921291.db2.gz JKGDKIYUDXCQFK-UHFFFAOYSA-N 0 2 412.512 0.795 50 0 HCAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)CC)cc2C(=O)[O-])CC1 ZINC000033253170 558921247 /nfs/dbraw/zinc/92/12/47/558921247.db2.gz WTHOJKMJLKGMEY-UHFFFAOYSA-N 0 2 412.512 0.795 50 0 HCAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C(=O)[O-])c1 ZINC000033253186 558921252 /nfs/dbraw/zinc/92/12/52/558921252.db2.gz QZFNSTZRPZBTKH-UHFFFAOYSA-N 0 2 424.523 0.891 50 0 HCAALN CS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C(=O)[O-])c1 ZINC000033253189 132779598 /nfs/dbraw/zinc/77/95/98/132779598.db2.gz GGQQBMHXBYLGRE-UHFFFAOYSA-N 0 2 410.496 0.501 50 0 HCAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)[O-])CC1 ZINC000033253213 558921209 /nfs/dbraw/zinc/92/12/09/558921209.db2.gz CUUYXJYQRYXWRX-UHFFFAOYSA-N 0 2 412.512 0.793 50 0 HCAALN CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)NC(C)C)CC1 ZINC000033253246 558921352 /nfs/dbraw/zinc/92/13/52/558921352.db2.gz GIGVUBYETUONOI-UHFFFAOYSA-N 0 2 412.512 0.793 50 0 HCAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1 ZINC000033253264 558921334 /nfs/dbraw/zinc/92/13/34/558921334.db2.gz LDOQCWQPPCMFHY-UHFFFAOYSA-N 0 2 412.512 0.795 50 0 HCAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)CC)CC1 ZINC000033253270 558921301 /nfs/dbraw/zinc/92/13/01/558921301.db2.gz SYFOECXYQJRZGN-UHFFFAOYSA-N 0 2 412.512 0.795 50 0 HCAALN CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000033253282 568512066 /nfs/dbraw/zinc/51/20/66/568512066.db2.gz PPAQJVSDLFDBEW-UHFFFAOYSA-N 0 2 424.523 0.891 50 0 HCAALN CS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000033253284 558921259 /nfs/dbraw/zinc/92/12/59/558921259.db2.gz MGPIXSPSDCFNJI-UHFFFAOYSA-N 0 2 410.496 0.501 50 0 HCAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1 ZINC000033253305 558921221 /nfs/dbraw/zinc/92/12/21/558921221.db2.gz UTBCVLAACHJDCX-UHFFFAOYSA-N 0 2 412.512 0.793 50 0 HCAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)C)CC2)cc1C(=O)[O-] ZINC000033259902 558928780 /nfs/dbraw/zinc/92/87/80/558928780.db2.gz GZARUVOQYRTLMM-UHFFFAOYSA-N 0 2 412.512 0.793 50 0 HCAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)CC)c(C(=O)[O-])c2)CC1 ZINC000033259905 558928801 /nfs/dbraw/zinc/92/88/01/558928801.db2.gz YOWDLQOOHMLKKA-UHFFFAOYSA-N 0 2 412.512 0.795 50 0 HCAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1C(=O)[O-] ZINC000033259907 558928696 /nfs/dbraw/zinc/92/86/96/558928696.db2.gz ZSEWFMNNBGFSLU-UHFFFAOYSA-N 0 2 424.523 0.891 50 0 HCAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1 ZINC000033259932 558928702 /nfs/dbraw/zinc/92/87/02/558928702.db2.gz LTSOIGNDSURXEK-UHFFFAOYSA-N 0 2 412.512 0.795 50 0 HCAALN CS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1C(=O)[O-] ZINC000033259934 558928814 /nfs/dbraw/zinc/92/88/14/558928814.db2.gz ZJFGVIFCRMDPTP-UHFFFAOYSA-N 0 2 424.523 0.891 50 0 HCAALN CS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1C(=O)[O-] ZINC000033259935 568512801 /nfs/dbraw/zinc/51/28/01/568512801.db2.gz ZTXQFEOOHVRTNH-UHFFFAOYSA-N 0 2 410.496 0.501 50 0 HCAALN CCN(CC)C(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1 ZINC000033259939 558928784 /nfs/dbraw/zinc/92/87/84/558928784.db2.gz DSHYSRXUSQXOOV-UHFFFAOYSA-N 0 2 412.512 0.747 50 0 HCAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1 ZINC000033259941 558928793 /nfs/dbraw/zinc/92/87/93/558928793.db2.gz GZFORFDBUHLHTJ-UHFFFAOYSA-N 0 2 412.512 0.793 50 0 HCAALN CC(C)CNC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1 ZINC000033259945 558928775 /nfs/dbraw/zinc/92/87/75/558928775.db2.gz GABPMAQQDFANEF-UHFFFAOYSA-N 0 2 412.512 0.651 50 0 HCAALN O=S(=O)(Nc1cnn(CCO)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000048304200 568436205 /nfs/dbraw/zinc/43/62/05/568436205.db2.gz IDEAPHBCQOINDY-UHFFFAOYSA-N 0 2 414.509 0.851 50 0 HCAALN COc1ccccc1-c1n[nH]c(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)n1 ZINC000048331826 568439895 /nfs/dbraw/zinc/43/98/95/568439895.db2.gz OCVFUVSRFFHHCW-UHFFFAOYSA-N 0 2 407.390 0.678 50 0 HCAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)C(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589713 569069027 /nfs/dbraw/zinc/06/90/27/569069027.db2.gz DLKCIUFOHQWFJB-UHFFFAOYSA-N 0 2 406.483 0.864 50 0 HCAALN CC(C)C(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-] ZINC000064589716 569069044 /nfs/dbraw/zinc/06/90/44/569069044.db2.gz DCOFNCUCEMDEGU-UHFFFAOYSA-N 0 2 418.494 0.960 50 0 HCAALN CCN(CC)C(=O)C[NH+]1CCN(c2ccc(NC(=O)COC)c(C(=O)[O-])c2)CC1 ZINC000064589878 569069139 /nfs/dbraw/zinc/06/91/39/569069139.db2.gz KQTQDFXRAJVPFX-UHFFFAOYSA-N 0 2 406.483 0.960 50 0 HCAALN COCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NCC(C)C)CC2)cc1C(=O)[O-] ZINC000064589887 569069134 /nfs/dbraw/zinc/06/91/34/569069134.db2.gz HNGIVMIWHDLMGK-UHFFFAOYSA-N 0 2 406.483 0.864 50 0 HCAALN CCC(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-] ZINC000064589932 569069124 /nfs/dbraw/zinc/06/91/24/569069124.db2.gz QVDHYNMOJJKLLW-UHFFFAOYSA-N 0 2 404.467 0.714 50 0 HCAALN CNC(=O)Cn1cc(NS(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)cn1 ZINC000065563746 569234172 /nfs/dbraw/zinc/23/41/72/569234172.db2.gz IBCNZBSOQOKRMO-UHFFFAOYSA-N 0 2 410.408 0.003 50 0 HCAALN CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cccc(NS(N)(=O)=O)c1 ZINC000071818109 571302106 /nfs/dbraw/zinc/30/21/06/571302106.db2.gz KLUYFPSVTWZPSR-UHFFFAOYSA-N 0 2 405.479 0.506 50 0 HCAALN CC(C)(CNC(=O)c1nc2n(n1)-c1ccccc1S(=O)(=O)[N-]2)[NH+]1CCOCC1 ZINC000071890336 557314709 /nfs/dbraw/zinc/31/47/09/557314709.db2.gz FLZNUJVZLLHQHS-UHFFFAOYSA-N 0 2 406.468 0.222 50 0 HCAALN COC(=O)CNC(=O)c1cccc(NC(=O)CCNS(=O)(=O)C(F)(F)F)c1 ZINC000072301513 559122171 /nfs/dbraw/zinc/12/21/71/559122171.db2.gz MGGBUSBHVRKBOO-UHFFFAOYSA-N 0 2 411.358 0.357 50 0 HCAALN O=C([O-])[C@@H](CC(=O)Nc1ccc(C(F)(F)F)nc1)CN1CC[NH+](CCO)CC1 ZINC000072403234 558958819 /nfs/dbraw/zinc/95/88/19/558958819.db2.gz HXJYTXLIORHDET-LBPRGKRZSA-N 0 2 404.389 0.740 50 0 HCAALN O=C([O-])[C@H](CC(=O)Nc1ccc(C(F)(F)F)nc1)CN1CC[NH+](CCO)CC1 ZINC000072403235 558958756 /nfs/dbraw/zinc/95/87/56/558958756.db2.gz HXJYTXLIORHDET-GFCCVEGCSA-N 0 2 404.389 0.740 50 0 HCAALN CC(=O)OC[C@H]1O[C@@H](F)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077319787 559001198 /nfs/dbraw/zinc/00/11/98/559001198.db2.gz IUMBPUJJIQYHPU-LZQZFOIKSA-N 0 2 403.281 0.154 50 0 in-vitro HCAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C2(C(N)=O)CC2)CC3)no1 ZINC000077354870 559002276 /nfs/dbraw/zinc/00/22/76/559002276.db2.gz IGCXIUQXRUTMKP-UHFFFAOYSA-N 0 2 404.448 0.934 50 0 HCAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)CCC(N)=O)CC3)s1 ZINC000077564566 559009314 /nfs/dbraw/zinc/00/93/14/559009314.db2.gz PSTIKPWJLOWDPL-UHFFFAOYSA-N 0 2 409.493 0.798 50 0 HCAALN COc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1 ZINC000078995213 569423100 /nfs/dbraw/zinc/42/31/00/569423100.db2.gz PULBAIPOUUPXAZ-UHFFFAOYSA-N 0 2 409.468 0.601 50 0 HCAALN Cn1c(Cl)ncc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000079106644 569427742 /nfs/dbraw/zinc/42/77/42/569427742.db2.gz XJKAQHMHBZLFAV-UHFFFAOYSA-N 0 2 420.900 0.895 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21 ZINC000084715574 559162275 /nfs/dbraw/zinc/16/22/75/559162275.db2.gz FKSFAHWMBVHZTP-ZJUUUORDSA-N 0 2 403.174 0.471 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21 ZINC000084715576 559162272 /nfs/dbraw/zinc/16/22/72/559162272.db2.gz FKSFAHWMBVHZTP-UWVGGRQHSA-N 0 2 403.174 0.471 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21 ZINC000084715577 559162100 /nfs/dbraw/zinc/16/21/00/559162100.db2.gz FKSFAHWMBVHZTP-VHSXEESVSA-N 0 2 403.174 0.471 50 0 HCAALN CS(=O)(=O)NCCOC(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000089486805 569061055 /nfs/dbraw/zinc/06/10/55/569061055.db2.gz IBFYMLISYNYGRK-UHFFFAOYSA-N 0 2 405.479 0.650 50 0 HCAALN Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NS(=O)(=O)CCOC(C)C)c1 ZINC000089702537 569262827 /nfs/dbraw/zinc/26/28/27/569262827.db2.gz VOOKTBOZEYQUFR-UHFFFAOYSA-N 0 2 402.498 0.995 50 0 HCAALN O=C(NCc1n[nH]c(=O)[n-]1)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000091364978 559071254 /nfs/dbraw/zinc/07/12/54/559071254.db2.gz AYKZZTZKFNQORJ-QPJJXVBHSA-N 0 2 423.477 0.847 50 0 HCAALN CS(=O)(=O)CCNC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000091461785 559071712 /nfs/dbraw/zinc/07/17/12/559071712.db2.gz OSIODUZWFDUPBP-GOSISDBHSA-N 0 2 408.568 0.919 50 0 HCAALN CS(=O)(=O)CCNC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000091461792 559071734 /nfs/dbraw/zinc/07/17/34/559071734.db2.gz OSIODUZWFDUPBP-SFHVURJKSA-N 0 2 408.568 0.919 50 0 HCAALN CN(CC(=O)Nc1nncc(=O)[nH]1)S(=O)(=O)c1ccc(Br)cc1 ZINC000095457270 568618382 /nfs/dbraw/zinc/61/83/82/568618382.db2.gz VHIPUPSBYJIFFC-UHFFFAOYSA-N 0 2 402.230 0.599 50 0 HCAALN O=c1[nH]nc(CNc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)[nH]1 ZINC000095460358 568620255 /nfs/dbraw/zinc/62/02/55/568620255.db2.gz MYUCESDOWBOEQC-UHFFFAOYSA-N 0 2 422.511 0.721 50 0 HCAALN COc1ccc(C(=O)NCCc2n[nH]c(=O)[nH]2)cc1OC1CCN(C(C)=O)CC1 ZINC000095499892 559082134 /nfs/dbraw/zinc/08/21/34/559082134.db2.gz BLTYMFZPWXYQQB-UHFFFAOYSA-N 0 2 403.439 0.469 50 0 HCAALN COCC(=O)N1CCC(Oc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)[nH]3)cc2)CC1 ZINC000095510682 559083739 /nfs/dbraw/zinc/08/37/39/559083739.db2.gz SNTJMFVKNIKBHZ-LBPRGKRZSA-N 0 2 403.439 0.605 50 0 HCAALN COCC(=O)N1CCC(Oc2ccc(C(=O)N[C@H](C)c3n[nH]c(=O)[nH]3)cc2)CC1 ZINC000095510683 559083780 /nfs/dbraw/zinc/08/37/80/559083780.db2.gz SNTJMFVKNIKBHZ-GFCCVEGCSA-N 0 2 403.439 0.605 50 0 HCAALN CCOC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)[nH]n1 ZINC000096005684 568682623 /nfs/dbraw/zinc/68/26/23/568682623.db2.gz UCWDDFOIJCWWEB-UHFFFAOYSA-N 0 2 411.392 0.960 50 0 HCAALN COC(=O)C1(C(=O)OC)NOc2c(O)n(-c3cccc(C(F)(F)F)c3)c(O)c21 ZINC000096536893 558966294 /nfs/dbraw/zinc/96/62/94/558966294.db2.gz FFTRWFKNNRUIAX-ZJUUUORDSA-N 0 2 402.281 0.183 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21 ZINC000096536893 558966291 /nfs/dbraw/zinc/96/62/91/558966291.db2.gz FFTRWFKNNRUIAX-ZJUUUORDSA-N 0 2 402.281 0.183 50 0 HCAALN COC(=O)C1(C(=O)OC)NOc2c(O)n(-c3cccc(C(F)(F)F)c3)c(O)c21 ZINC000096536894 558966239 /nfs/dbraw/zinc/96/62/39/558966239.db2.gz FFTRWFKNNRUIAX-UWVGGRQHSA-N 0 2 402.281 0.183 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21 ZINC000096536894 558966238 /nfs/dbraw/zinc/96/62/38/558966238.db2.gz FFTRWFKNNRUIAX-UWVGGRQHSA-N 0 2 402.281 0.183 50 0 HCAALN Cc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(-n2cnnc2)nn1C ZINC000096861592 568765104 /nfs/dbraw/zinc/76/51/04/568765104.db2.gz NVUXORAYAJNMNB-UHFFFAOYSA-N 0 2 402.440 0.300 50 0 HCAALN CCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1C ZINC000096861593 568765053 /nfs/dbraw/zinc/76/50/53/568765053.db2.gz COHSWVMWRDENOW-UHFFFAOYSA-N 0 2 416.467 0.783 50 0 HCAALN COC(=O)c1cnc(NS(=O)(=O)c2ccc(OCc3ncnn3C)cc2)cn1 ZINC000097164859 568769418 /nfs/dbraw/zinc/76/94/18/568769418.db2.gz NSYXQWGQELRQBX-UHFFFAOYSA-N 0 2 404.408 0.772 50 0 HCAALN Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3noc(-c4ccsc4)n3)cnc21 ZINC000097164882 568769354 /nfs/dbraw/zinc/76/93/54/568769354.db2.gz CTPHOLYRWQQHRY-UHFFFAOYSA-N 0 2 406.405 0.534 50 0 HCAALN CCC[C@@H]1NC2(C(=O)NC(=O)NC2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000100136825 559163104 /nfs/dbraw/zinc/16/31/04/559163104.db2.gz MZCHVIMTBWQPRQ-IMJJTQAJSA-N 0 2 420.425 0.822 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C2NN1 ZINC000100910856 560762457 /nfs/dbraw/zinc/76/24/57/560762457.db2.gz HGHBIIWQWDTADB-DTWKUNHWSA-N 0 2 419.747 0.981 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2NN1 ZINC000100910856 560762456 /nfs/dbraw/zinc/76/24/56/560762456.db2.gz HGHBIIWQWDTADB-DTWKUNHWSA-N 0 2 419.747 0.981 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C2NN1 ZINC000100910859 560762455 /nfs/dbraw/zinc/76/24/55/560762455.db2.gz HGHBIIWQWDTADB-IUCAKERBSA-N 0 2 419.747 0.981 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]2NN1 ZINC000100910859 560762454 /nfs/dbraw/zinc/76/24/54/560762454.db2.gz HGHBIIWQWDTADB-IUCAKERBSA-N 0 2 419.747 0.981 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C2NN1 ZINC000100910861 560762462 /nfs/dbraw/zinc/76/24/62/560762462.db2.gz HGHBIIWQWDTADB-RKDXNWHRSA-N 0 2 419.747 0.981 50 0 HCAALN CCOC(=O)C1=C2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2NN1 ZINC000100910861 560762461 /nfs/dbraw/zinc/76/24/61/560762461.db2.gz HGHBIIWQWDTADB-RKDXNWHRSA-N 0 2 419.747 0.981 50 0 HCAALN COC(=O)C1(C(=O)OC)NOc2c(O)n(-c3cccc(C(F)(F)F)c3)c(O)c21 ZINC000100915218 560762677 /nfs/dbraw/zinc/76/26/77/560762677.db2.gz FFTRWFKNNRUIAX-VHSXEESVSA-N 0 2 402.281 0.183 50 0 HCAALN COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21 ZINC000100915218 560762675 /nfs/dbraw/zinc/76/26/75/560762675.db2.gz FFTRWFKNNRUIAX-VHSXEESVSA-N 0 2 402.281 0.183 50 0 HCAALN O=c1occ(C[NH+]2CCOCC2)c([O-])c1CN1CCn2c(nnc2C(F)(F)F)C1 ZINC000101373124 560793055 /nfs/dbraw/zinc/79/30/55/560793055.db2.gz YPKWBUMWXQKSPG-UHFFFAOYSA-N 0 2 415.372 0.804 50 0 HCAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1OC ZINC000101455742 560795183 /nfs/dbraw/zinc/79/51/83/560795183.db2.gz XKOGLOOOAGYTSC-ZDUSSCGKSA-N 0 2 402.407 0.504 50 0 HCAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1OC ZINC000101455745 560795217 /nfs/dbraw/zinc/79/52/17/560795217.db2.gz XKOGLOOOAGYTSC-CYBMUJFWSA-N 0 2 402.407 0.504 50 0 HCAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)c1 ZINC000101455837 560795173 /nfs/dbraw/zinc/79/51/73/560795173.db2.gz HTIWDVXHUKCAGZ-AWEZNQCLSA-N 0 2 402.407 0.504 50 0 HCAALN COc1ccc(OC)c([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)c1 ZINC000101455839 560795213 /nfs/dbraw/zinc/79/52/13/560795213.db2.gz HTIWDVXHUKCAGZ-CQSZACIVSA-N 0 2 402.407 0.504 50 0 HCAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456399 560795605 /nfs/dbraw/zinc/79/56/05/560795605.db2.gz VDOABEKGXAQMRT-AWEZNQCLSA-N 0 2 402.407 0.504 50 0 HCAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456403 560795547 /nfs/dbraw/zinc/79/55/47/560795547.db2.gz VDOABEKGXAQMRT-CQSZACIVSA-N 0 2 402.407 0.504 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1cc(OC)ccc1OC ZINC000101764551 560801036 /nfs/dbraw/zinc/80/10/36/560801036.db2.gz OUALPYMXCMNFNZ-AWEZNQCLSA-N 0 2 416.434 0.895 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101764553 560801022 /nfs/dbraw/zinc/80/10/22/560801022.db2.gz OUALPYMXCMNFNZ-CQSZACIVSA-N 0 2 416.434 0.895 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101764574 560801029 /nfs/dbraw/zinc/80/10/29/560801029.db2.gz IOWQIGVHCVCADC-AWEZNQCLSA-N 0 2 416.434 0.895 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101764578 560801015 /nfs/dbraw/zinc/80/10/15/560801015.db2.gz IOWQIGVHCVCADC-CQSZACIVSA-N 0 2 416.434 0.895 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101764612 560801027 /nfs/dbraw/zinc/80/10/27/560801027.db2.gz PRJJEZQVDAVOTB-LBPRGKRZSA-N 0 2 400.391 0.606 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101764617 560801115 /nfs/dbraw/zinc/80/11/15/560801115.db2.gz PRJJEZQVDAVOTB-GFCCVEGCSA-N 0 2 400.391 0.606 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(OC)c(O)c1 ZINC000101764626 560801042 /nfs/dbraw/zinc/80/10/42/560801042.db2.gz VHOFOHGEUWVMHE-LBPRGKRZSA-N 0 2 402.407 0.592 50 0 HCAALN CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc(OC)c(O)c1 ZINC000101764634 560801090 /nfs/dbraw/zinc/80/10/90/560801090.db2.gz VHOFOHGEUWVMHE-GFCCVEGCSA-N 0 2 402.407 0.592 50 0 HCAALN COc1cc([C@@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101765914 560799644 /nfs/dbraw/zinc/79/96/44/560799644.db2.gz YLWBHDDMJJCKCN-LBPRGKRZSA-N 0 2 418.406 0.503 50 0 HCAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101765920 560799714 /nfs/dbraw/zinc/79/97/14/560799714.db2.gz YLWBHDDMJJCKCN-GFCCVEGCSA-N 0 2 418.406 0.503 50 0 HCAALN COc1cc([C@@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc(OC)c1O ZINC000101765958 560799618 /nfs/dbraw/zinc/79/96/18/560799618.db2.gz FPEGXSAUHVRPGN-NSHDSACASA-N 0 2 404.379 0.200 50 0 HCAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc(OC)c1O ZINC000101765963 560799623 /nfs/dbraw/zinc/79/96/23/560799623.db2.gz FPEGXSAUHVRPGN-LLVKDONJSA-N 0 2 404.379 0.200 50 0 HCAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2C(C)=O)cc1OC(C)=O ZINC000101765992 560799695 /nfs/dbraw/zinc/79/96/95/560799695.db2.gz MTHVVUXCIKNQCM-ZDUSSCGKSA-N 0 2 416.390 0.411 50 0 HCAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc1OC(C)=O ZINC000101765992 560799694 /nfs/dbraw/zinc/79/96/94/560799694.db2.gz MTHVVUXCIKNQCM-ZDUSSCGKSA-N 0 2 416.390 0.411 50 0 HCAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2C(C)=O)cc1OC(C)=O ZINC000101765995 560799728 /nfs/dbraw/zinc/79/97/28/560799728.db2.gz MTHVVUXCIKNQCM-CYBMUJFWSA-N 0 2 416.390 0.411 50 0 HCAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc1OC(C)=O ZINC000101765995 560799726 /nfs/dbraw/zinc/79/97/26/560799726.db2.gz MTHVVUXCIKNQCM-CYBMUJFWSA-N 0 2 416.390 0.411 50 0 HCAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101766112 560799631 /nfs/dbraw/zinc/79/96/31/560799631.db2.gz AENLHRHZIRQBMG-LBPRGKRZSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101766112 560799629 /nfs/dbraw/zinc/79/96/29/560799629.db2.gz AENLHRHZIRQBMG-LBPRGKRZSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101766116 560799709 /nfs/dbraw/zinc/79/97/09/560799709.db2.gz AENLHRHZIRQBMG-GFCCVEGCSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101766116 560799707 /nfs/dbraw/zinc/79/97/07/560799707.db2.gz AENLHRHZIRQBMG-GFCCVEGCSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1cc(OC)ccc1OC ZINC000101766120 560799772 /nfs/dbraw/zinc/79/97/72/560799772.db2.gz SARSKFFAKGFYCF-ZDUSSCGKSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1cc(OC)ccc1OC ZINC000101766120 560799771 /nfs/dbraw/zinc/79/97/71/560799771.db2.gz SARSKFFAKGFYCF-ZDUSSCGKSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101766123 560799681 /nfs/dbraw/zinc/79/96/81/560799681.db2.gz SARSKFFAKGFYCF-CYBMUJFWSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101766123 560799680 /nfs/dbraw/zinc/79/96/80/560799680.db2.gz SARSKFFAKGFYCF-CYBMUJFWSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc(OC)cc1OC ZINC000101766139 560799671 /nfs/dbraw/zinc/79/96/71/560799671.db2.gz XWKAJOYUEQRNMD-ZDUSSCGKSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101766139 560799669 /nfs/dbraw/zinc/79/96/69/560799669.db2.gz XWKAJOYUEQRNMD-ZDUSSCGKSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101766144 560799702 /nfs/dbraw/zinc/79/97/02/560799702.db2.gz XWKAJOYUEQRNMD-CYBMUJFWSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101766144 560799701 /nfs/dbraw/zinc/79/97/01/560799701.db2.gz XWKAJOYUEQRNMD-CYBMUJFWSA-N 0 2 402.407 0.884 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1cc(OC)c(O)c(OC)c1 ZINC000101766177 560799653 /nfs/dbraw/zinc/79/96/53/560799653.db2.gz DLUVAFNRJBFBFU-NSHDSACASA-N 0 2 418.406 0.590 50 0 HCAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000101766183 560799736 /nfs/dbraw/zinc/79/97/36/560799736.db2.gz DLUVAFNRJBFBFU-LLVKDONJSA-N 0 2 418.406 0.590 50 0 HCAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C)c(OC)c1OC ZINC000101767383 560799856 /nfs/dbraw/zinc/79/98/56/560799856.db2.gz RTRNSNUIAZPFPG-LBPRGKRZSA-N 0 2 404.423 0.596 50 0 HCAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C)c(OC)c1OC ZINC000101767389 560799815 /nfs/dbraw/zinc/79/98/15/560799815.db2.gz RTRNSNUIAZPFPG-GFCCVEGCSA-N 0 2 404.423 0.596 50 0 HCAALN CC(C)C[C@@H]1NC2(C(=O)NC(=O)NC2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000137901060 559281188 /nfs/dbraw/zinc/28/11/88/559281188.db2.gz MNTDDKVNIABPOK-YNEHKIRRSA-N 0 2 418.837 0.773 50 0 HCAALN CCC[C@@H]1NC2(C(=O)NC(=O)NC2=O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000138659888 569165165 /nfs/dbraw/zinc/16/51/65/569165165.db2.gz MZCHVIMTBWQPRQ-NUEKZKHPSA-N 0 2 420.425 0.822 50 0 HCAALN CCC[C@@H]1NC2(C(=O)NC(=O)NC2=O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000169712783 569144851 /nfs/dbraw/zinc/14/48/51/569144851.db2.gz MZCHVIMTBWQPRQ-CWRNSKLLSA-N 0 2 420.425 0.822 50 0 HCAALN Cn1c(=O)n(C)c(-c2c(O)n(C)c(=O)n(C)c2=O)c1-c1ccc(Br)cc1 ZINC000238881970 569227450 /nfs/dbraw/zinc/22/74/50/569227450.db2.gz BQOJMEGQSPIDSE-UHFFFAOYSA-N 0 2 421.251 0.923 50 0 HCAALN Cc1cc(=O)n2[nH]c(N3CCN(C(=O)CCc4nc5ccccc5[nH]4)CC3)nc2n1 ZINC000390825652 568591074 /nfs/dbraw/zinc/59/10/74/568591074.db2.gz VKXDDODUAHWVCA-UHFFFAOYSA-N 0 2 406.450 0.884 50 0 HCAALN COCC(=O)N1C[C@@H]2CN(C(=O)Cc3c[nH+]c4c(C)cccn34)C[C@]2(C(=O)[O-])C1 ZINC000426420065 569072882 /nfs/dbraw/zinc/07/28/82/569072882.db2.gz KBVXYFFEJSKHJL-XOBRGWDASA-N 0 2 400.435 0.203 50 0 HCAALN Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)c(Cl)c2)c2c(O)[nH]c(=O)[nH]c2=O)n1CCO ZINC000524733630 569213791 /nfs/dbraw/zinc/21/37/91/569213791.db2.gz XEVFBVRRJUGJGB-CYBMUJFWSA-N 0 2 422.825 0.204 50 0 HCAALN Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)c(Cl)c2)c2c(O)[nH]c(=O)[nH]c2=O)n1CCO ZINC000524733631 569213819 /nfs/dbraw/zinc/21/38/19/569213819.db2.gz XEVFBVRRJUGJGB-ZDUSSCGKSA-N 0 2 422.825 0.204 50 0 HCAALN O=C(NCCn1nc(C2CC2)ccc1=O)c1nn(-c2ccc(F)cc2)c(O)cc1=O ZINC000575620118 569038798 /nfs/dbraw/zinc/03/87/98/569038798.db2.gz ODTCIBWGKWABRW-UHFFFAOYSA-N 0 2 411.393 0.941 50 0 HCAALN