smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c(=O)[n-]1 ZINC000001550626 561677429 /nfs/dbraw/zinc/67/74/29/561677429.db2.gz PRIYYGPQKYVTFA-UHFFFAOYSA-N -1 1 527.386 3.337 1 0 KGAFMM C[NH+](CCO[P@](=O)([O-])C[P@](=O)([O-])O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2ncnc3N)cc1 ZINC000001907963 561680103 /nfs/dbraw/zinc/68/01/03/561680103.db2.gz MNRKNYSOLOJVCY-UHFFFAOYSA-N -1 1 561.472 3.187 1 0 KGAFMM C[NH+](CCO[P@](=O)([O-])C[P@@](=O)([O-])O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2ncnc3N)cc1 ZINC000001907963 561680101 /nfs/dbraw/zinc/68/01/01/561680101.db2.gz MNRKNYSOLOJVCY-UHFFFAOYSA-N -1 1 561.472 3.187 1 0 KGAFMM C[N@@H+](CCO[P@](=O)([O-])CP(=O)([O-])O)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2ncnc3N)cc1 ZINC000001907963 561680099 /nfs/dbraw/zinc/68/00/99/561680099.db2.gz MNRKNYSOLOJVCY-UHFFFAOYSA-N -1 1 561.472 3.187 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CCCN1C(=O)c2cccc3cccc(c32)C1=O)P(=O)([O-])[O-] ZINC000003930581 561687389 /nfs/dbraw/zinc/68/73/89/561687389.db2.gz VAKSYJYARAOAEQ-QKDODKLFSA-N -1 1 622.659 3.198 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCCN1C(=O)c2cccc3cccc(c32)C1=O)[P@](=O)([O-])O ZINC000003930581 561687387 /nfs/dbraw/zinc/68/73/87/561687387.db2.gz VAKSYJYARAOAEQ-QKDODKLFSA-N -1 1 622.659 3.198 1 0 KGAFMM N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000003945998 561689891 /nfs/dbraw/zinc/68/98/91/561689891.db2.gz AFTOYBSNHFSKRV-YRCZKMHPSA-N -1 1 640.781 3.483 1 0 in-vivo KGAFMM CCOC(=O)c1c([O-])c(C(c2cccs2)c2c(=O)[nH]c(N3CCCC3)c(C(=O)OCC)c2O)c(=O)[nH]c1N1CCCC1 ZINC000005544078 561696517 /nfs/dbraw/zinc/69/65/17/561696517.db2.gz RNJHJZYZJAKPSG-UHFFFAOYSA-N -1 1 598.678 3.270 1 0 KGAFMM CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C ZINC000008035283 561704276 /nfs/dbraw/zinc/70/42/76/561704276.db2.gz UIFFUZWRFRDZJC-WTGSLCBHSA-N -1 1 548.633 3.480 1 0 KGAFMM CCCCCC[C@H]1C(=O)O[C@@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000008035510 561704436 /nfs/dbraw/zinc/70/44/36/561704436.db2.gz UIFFUZWRFRDZJC-YJIDEWGGSA-N -1 1 548.633 3.480 1 0 KGAFMM CCCCC[C@@H]1C(=O)O[C@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C ZINC000008681558 561707154 /nfs/dbraw/zinc/70/71/54/561707154.db2.gz ZVYMCLIDNNTNCL-CXPDOMJTSA-N -1 1 534.606 3.090 1 0 KGAFMM CCCCC[C@@H]1C(=O)O[C@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000008681560 561707165 /nfs/dbraw/zinc/70/71/65/561707165.db2.gz ZVYMCLIDNNTNCL-ROTGUTMESA-N -1 1 534.606 3.090 1 0 KGAFMM CCCCC[C@@H]1C(=O)O[C@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C ZINC000009211002 561708889 /nfs/dbraw/zinc/70/88/89/561708889.db2.gz ZVYMCLIDNNTNCL-SIZDMZPNSA-N -1 1 534.606 3.090 1 0 KGAFMM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)[O-])cc1 ZINC000013488152 561715508 /nfs/dbraw/zinc/71/55/08/561715508.db2.gz ACPZTVFLIFYRRX-RBJSKKJNSA-N -1 1 522.623 3.070 1 0 KGAFMM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)[O-])cc1 ZINC000013488153 561715526 /nfs/dbraw/zinc/71/55/26/561715526.db2.gz ACPZTVFLIFYRRX-CUBQBAPOSA-N -1 1 522.623 3.070 1 0 KGAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]([NH2+]CC(=O)[O-])C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583024 561720171 /nfs/dbraw/zinc/72/01/71/561720171.db2.gz DLINNWJKFFMORL-UVRPGCFWSA-N -1 1 517.667 3.052 1 0 KGAFMM CCCCc1ncc(C=C2C(=O)N(CCCC)C(=O)N2Cc2nn[n-]n2)n1Cc1ccc(C(=O)OC)cc1 ZINC000013743390 561726492 /nfs/dbraw/zinc/72/64/92/561726492.db2.gz SKNMDFCVYBECQT-STZFKDTASA-N -1 1 520.594 3.179 1 0 KGAFMM COCCOCCCc1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000013756562 561727299 /nfs/dbraw/zinc/72/72/99/561727299.db2.gz MEMPZWYMKIENFT-QHCPKHFHSA-N -1 1 517.604 3.017 1 0 KGAFMM COCCOCCCc1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000013756564 561727297 /nfs/dbraw/zinc/72/72/97/561727297.db2.gz MEMPZWYMKIENFT-HSZRJFAPSA-N -1 1 517.604 3.017 1 0 KGAFMM CCCCC[C@@H]1C(=O)O[C@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@H]1OC(=O)CC(C)C ZINC000013783799 561729964 /nfs/dbraw/zinc/72/99/64/561729964.db2.gz ZVYMCLIDNNTNCL-MDWYKFGDSA-N -1 1 534.606 3.090 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](CCCN1C(=O)c2cccc3cccc(c32)C1=O)P(=O)([O-])[O-] ZINC000014276160 561738878 /nfs/dbraw/zinc/73/88/78/561738878.db2.gz VAKSYJYARAOAEQ-GMQQYTKMSA-N -1 1 622.659 3.198 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCCN1C(=O)c2cccc3cccc(c32)C1=O)[P@](=O)([O-])O ZINC000014276160 561738876 /nfs/dbraw/zinc/73/88/76/561738876.db2.gz VAKSYJYARAOAEQ-GMQQYTKMSA-N -1 1 622.659 3.198 1 0 KGAFMM CC[C@@H](C)c1cc2c(Cl)c3c(c(=O)c-2c([O-])n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O ZINC000014294481 561739360 /nfs/dbraw/zinc/73/93/60/561739360.db2.gz LGOPVBMUGSRUOT-CSKWEWBKSA-N -1 1 597.020 3.430 1 0 in-vitro KGAFMM CC[C@H](C)c1cc2c(Cl)c3c(c(=O)c-2c([O-])n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O ZINC000014294483 561739318 /nfs/dbraw/zinc/73/93/18/561739318.db2.gz LGOPVBMUGSRUOT-KGDXPGCSSA-N -1 1 597.020 3.430 1 0 in-vitro KGAFMM CC(=O)Nc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956936 561747779 /nfs/dbraw/zinc/74/77/79/561747779.db2.gz VOUGMWMFYJSPOJ-GOSISDBHSA-N -1 1 501.499 3.488 1 0 KGAFMM CC(=O)Nc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956940 561747863 /nfs/dbraw/zinc/74/78/63/561747863.db2.gz VOUGMWMFYJSPOJ-SFHVURJKSA-N -1 1 501.499 3.488 1 0 KGAFMM COc1ccc(CNC(=O)c2cc(O)c3c(=O)cc(OCCc4ccc(NC(=O)C(=O)[O-])cc4)cc-3o2)cc1 ZINC000014980334 561752824 /nfs/dbraw/zinc/75/28/24/561752824.db2.gz PEWNPFQOJLWZAH-UHFFFAOYSA-N -1 1 532.505 3.082 1 0 KGAFMM COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)[O-])cc4)cc3o2)cc1 ZINC000014980334 561752822 /nfs/dbraw/zinc/75/28/22/561752822.db2.gz PEWNPFQOJLWZAH-UHFFFAOYSA-N -1 1 532.505 3.082 1 0 KGAFMM COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)[O-])c(OC)c4)cc3o2)cc1 ZINC000014980340 561752883 /nfs/dbraw/zinc/75/28/83/561752883.db2.gz MLDHFNNJFGENAK-UHFFFAOYSA-N -1 1 562.531 3.090 1 0 KGAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000026165881 561769161 /nfs/dbraw/zinc/76/91/61/561769161.db2.gz OTJDEIZGUFRGLL-FQLPYIGMSA-N -1 1 537.620 3.059 1 0 KGAFMM N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000026170866 561769881 /nfs/dbraw/zinc/76/98/81/561769881.db2.gz MJOJSHOTYWABPR-HNPKZYAISA-N -1 1 537.620 3.059 1 0 KGAFMM COC(=O)CCCCCCC(=O)Nc1ccc(/C=c2\[n-]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026578503 561803444 /nfs/dbraw/zinc/80/34/44/561803444.db2.gz OIWIOSZTPAALFP-DQIQZUARSA-N -1 1 600.697 3.487 1 0 KGAFMM CC(C)c1cccc2c1C([O-])=C(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O ZINC000026578720 561803655 /nfs/dbraw/zinc/80/36/55/561803655.db2.gz LSJIGOOIUZINGW-LJQANCHMSA-N -1 1 591.535 3.495 1 0 KGAFMM CC(C)c1cccc2c1C([O-])=C(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O ZINC000026578721 561803710 /nfs/dbraw/zinc/80/37/10/561803710.db2.gz LSJIGOOIUZINGW-IBGZPJMESA-N -1 1 591.535 3.495 1 0 KGAFMM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)[O-] ZINC000026668819 561811851 /nfs/dbraw/zinc/81/18/51/561811851.db2.gz ZUFLKCVDEABOFS-FWEHEUNISA-N -1 1 645.823 3.207 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3cccc(c32)C1=O)[P@H](=O)[O-] ZINC000026675010 561813782 /nfs/dbraw/zinc/81/37/82/561813782.db2.gz PAIPYMZPLVGLDI-KKUQBAQOSA-N -1 1 592.633 3.097 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3cccc(c32)C1=O)[P@@H](=O)[O-] ZINC000026675010 561813781 /nfs/dbraw/zinc/81/37/81/561813781.db2.gz PAIPYMZPLVGLDI-KKUQBAQOSA-N -1 1 592.633 3.097 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3cccc(c32)C1=O)[P@H](=O)[O-] ZINC000026675012 561813770 /nfs/dbraw/zinc/81/37/70/561813770.db2.gz PAIPYMZPLVGLDI-GSDHBNRESA-N -1 1 592.633 3.097 1 0 KGAFMM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3cccc(c32)C1=O)[P@@H](=O)[O-] ZINC000026675012 561813769 /nfs/dbraw/zinc/81/37/69/561813769.db2.gz PAIPYMZPLVGLDI-GSDHBNRESA-N -1 1 592.633 3.097 1 0 KGAFMM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4cc(CC(=O)[O-])c5ccccc54)cc3)CC2)ccc1O ZINC000026744186 561818566 /nfs/dbraw/zinc/81/85/66/561818566.db2.gz QUXVAAUXWISJKB-PMERELPUSA-N -1 1 656.783 3.059 1 0 KGAFMM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4ccc5c4cccc5C(=O)[O-])cc3)CC2)ccc1O ZINC000026749735 561819455 /nfs/dbraw/zinc/81/94/55/561819455.db2.gz ANBDOUDERJFOEE-LJAQVGFWSA-N -1 1 642.756 3.130 1 0 KGAFMM COc1cccc(-c2cn(-c3ccc(CC[NH+](C)CCO[P@](=O)([O-])C[P@](=O)([O-])O)cc3)c3ncnc(N)c23)c1 ZINC000026834585 561823817 /nfs/dbraw/zinc/82/38/17/561823817.db2.gz BYIUYOUTTHBEGS-UHFFFAOYSA-N -1 1 575.499 3.490 1 0 KGAFMM COc1cccc(-c2cn(-c3ccc(CC[NH+](C)CCO[P@](=O)([O-])C[P@@](=O)([O-])O)cc3)c3ncnc(N)c23)c1 ZINC000026834585 561823815 /nfs/dbraw/zinc/82/38/15/561823815.db2.gz BYIUYOUTTHBEGS-UHFFFAOYSA-N -1 1 575.499 3.490 1 0 KGAFMM COc1cccc(-c2cn(-c3ccc(CC[N@@H+](C)CCO[P@](=O)([O-])CP(=O)([O-])O)cc3)c3ncnc(N)c23)c1 ZINC000026834585 561823814 /nfs/dbraw/zinc/82/38/14/561823814.db2.gz BYIUYOUTTHBEGS-UHFFFAOYSA-N -1 1 575.499 3.490 1 0 KGAFMM O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3cc-2[n-]1 ZINC000026962585 561829795 /nfs/dbraw/zinc/82/97/95/561829795.db2.gz LMTTVLNAUAWVSI-UHFFFAOYSA-N -1 1 549.575 3.340 1 0 KGAFMM O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(N2CCC(Cc3ccccc3)CC2)CC1 ZINC000026971078 561830449 /nfs/dbraw/zinc/83/04/49/561830449.db2.gz PDFARUBJXZQYHY-UHFFFAOYSA-N -1 1 543.672 3.370 1 0 KGAFMM CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027328809 561854307 /nfs/dbraw/zinc/85/43/07/561854307.db2.gz MUHPVXYCLAENAK-UHFFFAOYSA-N -1 1 695.839 3.212 1 0 KGAFMM COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])O ZINC000027414652 561856980 /nfs/dbraw/zinc/85/69/80/561856980.db2.gz PMPHQERBFUZNST-RYRVMRHHSA-N -1 1 591.601 3.132 1 0 KGAFMM NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1 ZINC000027522239 561864382 /nfs/dbraw/zinc/86/43/82/561864382.db2.gz DVKYYWQUQWSTNX-UHFFFAOYSA-N -1 1 521.445 3.083 1 0 KGAFMM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1 ZINC000027522508 561864555 /nfs/dbraw/zinc/86/45/55/561864555.db2.gz IFAUOLDRNQOJTN-UHFFFAOYSA-N -1 1 521.445 3.083 1 0 KGAFMM C[C@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027558973 561870093 /nfs/dbraw/zinc/87/00/93/561870093.db2.gz FHYMFNMJTKMYQF-YIBKTFNBSA-N -1 1 648.760 3.316 1 0 KGAFMM C[C@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027558976 561870103 /nfs/dbraw/zinc/87/01/03/561870103.db2.gz FHYMFNMJTKMYQF-YWNCIPKLSA-N -1 1 648.760 3.316 1 0 KGAFMM C[C@@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027560838 561870609 /nfs/dbraw/zinc/87/06/09/561870609.db2.gz FHYMFNMJTKMYQF-ACRHKWHNSA-N -1 1 648.760 3.316 1 0 KGAFMM C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027561075 561870723 /nfs/dbraw/zinc/87/07/23/561870723.db2.gz AEWCNAURTILZJX-JNSKMMGSSA-N -1 1 648.760 3.316 1 0 KGAFMM C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027561529 561870729 /nfs/dbraw/zinc/87/07/29/561870729.db2.gz AEWCNAURTILZJX-YIBKTFNBSA-N -1 1 648.760 3.316 1 0 KGAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)[O-])c1nc2ccccc2[nH]1 ZINC000027631810 561873998 /nfs/dbraw/zinc/87/39/98/561873998.db2.gz USVQTDLSVBRMCR-YGPDHOBYSA-N -1 1 555.635 3.041 1 0 in-vivo KGAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C(=O)[O-] ZINC000027641210 561875289 /nfs/dbraw/zinc/87/52/89/561875289.db2.gz DXOXCVOYUDIQCK-OZXSUGGESA-N -1 1 541.608 3.025 1 0 KGAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000027745271 561882935 /nfs/dbraw/zinc/88/29/35/561882935.db2.gz VAUMRIIUBCMOSB-BVZFJXPGSA-N -1 1 559.600 3.347 1 0 KGAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)Oc4ccc(O)c([N-]S(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027861535 561887144 /nfs/dbraw/zinc/88/71/44/561887144.db2.gz FIDRIQSPUFCEKZ-RRPNLBNLSA-N -1 1 612.730 3.043 1 0 KGAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)Oc4ccc(O)c([N-]S(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027861542 561887122 /nfs/dbraw/zinc/88/71/22/561887122.db2.gz FIDRIQSPUFCEKZ-KAYWLYCHSA-N -1 1 612.730 3.043 1 0 KGAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c([N-]S(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027871708 561888432 /nfs/dbraw/zinc/88/84/32/561888432.db2.gz RZAFDJBHOKVKCS-SVBPBHIXSA-N -1 1 596.731 3.379 1 0 KGAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c([N-]S(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027871716 561888358 /nfs/dbraw/zinc/88/83/58/561888358.db2.gz RZAFDJBHOKVKCS-RRPNLBNLSA-N -1 1 596.731 3.379 1 0 KGAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)[O-])cc1 ZINC000027998387 561894152 /nfs/dbraw/zinc/89/41/52/561894152.db2.gz RBYPTCVDQLQTJV-MUAVYFROSA-N -1 1 552.649 3.079 1 0 KGAFMM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)[O-])cc1 ZINC000027998391 561894165 /nfs/dbraw/zinc/89/41/65/561894165.db2.gz RBYPTCVDQLQTJV-IADCTJSHSA-N -1 1 552.649 3.079 1 0 KGAFMM CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@@](CC(=O)[O-])(C(=O)[C@H](N)Cc3ccccc3)C[C@H]12 ZINC000028089769 561899666 /nfs/dbraw/zinc/89/96/66/561899666.db2.gz SFYFAXOLSVDJLP-PDAVHJDBSA-N -1 1 645.757 3.083 1 0 KGAFMM CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](CC(=O)[O-])(C(=O)[C@H](N)Cc3ccccc3)C[C@H]12 ZINC000028100550 561901533 /nfs/dbraw/zinc/90/15/33/561901533.db2.gz SFYFAXOLSVDJLP-SWKAJHDVSA-N -1 1 645.757 3.083 1 0 KGAFMM CCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028101114 561901654 /nfs/dbraw/zinc/90/16/54/561901654.db2.gz FOPISODUPUNAHD-LOSJGSFVSA-N -1 1 548.640 3.465 1 0 KGAFMM CCCCN(C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028101129 561901713 /nfs/dbraw/zinc/90/17/13/561901713.db2.gz FOPISODUPUNAHD-DQEYMECFSA-N -1 1 548.640 3.465 1 0 KGAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028375475 561919073 /nfs/dbraw/zinc/91/90/73/561919073.db2.gz XWBHIDKWXAKDNX-PIZZNKLWSA-N -1 1 554.647 3.126 1 0 KGAFMM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028375489 561919141 /nfs/dbraw/zinc/91/91/41/561919141.db2.gz XWBHIDKWXAKDNX-ZXRKZBAXSA-N -1 1 554.647 3.126 1 0 KGAFMM Cc1cccc(NC(=O)Cc2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000028571583 561939366 /nfs/dbraw/zinc/93/93/66/561939366.db2.gz JLZIFHBFOCXHRG-GOSISDBHSA-N -1 1 515.526 3.352 1 0 KGAFMM Cc1cccc(NC(=O)Cc2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000028571584 561939405 /nfs/dbraw/zinc/93/94/05/561939405.db2.gz JLZIFHBFOCXHRG-SFHVURJKSA-N -1 1 515.526 3.352 1 0 KGAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(O)c6c5OCO6)CC4)cc3o2)ccc1OC ZINC000028703036 561947606 /nfs/dbraw/zinc/94/76/06/561947606.db2.gz LQJSNTJLFZWYQT-UHFFFAOYSA-N -1 1 662.648 3.274 1 0 KGAFMM COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)[O-])CN2C(=O)OCc2ccccc2)c1 ZINC000028710175 561950995 /nfs/dbraw/zinc/95/09/95/561950995.db2.gz LMTFGZLYPXNJRU-ITHJLQSDSA-N -1 1 647.729 3.223 1 0 KGAFMM Cc1cc2nc(-c3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)[O-])cc3)[nH]c2cc1C ZINC000028712798 561953304 /nfs/dbraw/zinc/95/33/04/561953304.db2.gz HYFWZDYVCMMQPR-SVBPBHIXSA-N -1 1 566.618 3.429 1 0 KGAFMM O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCc5ccccc54)c3)c(Cl)c2)c(=O)[n-]1 ZINC000028825802 561971104 /nfs/dbraw/zinc/97/11/04/561971104.db2.gz MELLYQQBUHNUAH-UHFFFAOYSA-N -1 1 547.376 3.477 1 0 KGAFMM Cc1cc(COc2ccc(C(=O)N[C@@H](c3ccncc3)C3(C)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892549 561978322 /nfs/dbraw/zinc/97/83/22/561978322.db2.gz AUPZVXOMWPYUHR-DEOSSOPVSA-N -1 1 523.549 3.361 1 0 KGAFMM Cc1cc(COc2ccc(C(=O)N[C@H](c3ccncc3)C3(C)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892555 561978275 /nfs/dbraw/zinc/97/82/75/561978275.db2.gz AUPZVXOMWPYUHR-XMMPIXPASA-N -1 1 523.549 3.361 1 0 KGAFMM Cc1cc(COc2ccc(C(=O)NC[C@@]3(NC(=O)OC(C)(C)C)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892577 561978466 /nfs/dbraw/zinc/97/84/66/561978466.db2.gz CLZKGFRECSRANT-UHFFFAOYSA-N -1 1 547.568 3.322 1 0 KGAFMM Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892608 561978525 /nfs/dbraw/zinc/97/85/25/561978525.db2.gz WFZMQTYFKFRTGC-UHFFFAOYSA-N -1 1 599.688 3.489 1 0 KGAFMM Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@]34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028892724 561978444 /nfs/dbraw/zinc/97/84/44/561978444.db2.gz AJLMUTLJMXTHCS-HSZRJFAPSA-N -1 1 557.607 3.302 1 0 KGAFMM Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)C(C)(C)C)C[C@]34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028892730 561978484 /nfs/dbraw/zinc/97/84/84/561978484.db2.gz AJLMUTLJMXTHCS-QHCPKHFHSA-N -1 1 557.607 3.302 1 0 KGAFMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4n(n3)S(=O)(=O)c3ccccc3N4C)cc2)cc1 ZINC000028948710 561980391 /nfs/dbraw/zinc/98/03/91/561980391.db2.gz AGVWHIHKGVMYRK-UHFFFAOYSA-N -1 1 524.584 3.023 1 0 KGAFMM CC(C)(C)CCn1nc(CC2CCCC2)c([O-])c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029042872 561991646 /nfs/dbraw/zinc/99/16/46/561991646.db2.gz MFHYQMUJKXMFAQ-UHFFFAOYSA-N -1 1 551.691 3.050 1 0 KGAFMM CC(C)(C)CCn1nc(CC2CCCC2)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1[O-] ZINC000029042872 561991644 /nfs/dbraw/zinc/99/16/44/561991644.db2.gz MFHYQMUJKXMFAQ-UHFFFAOYSA-N -1 1 551.691 3.050 1 0 KGAFMM CN(c1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)(C)C)c1=O)N2)S(C)(=O)=O ZINC000029043129 561991926 /nfs/dbraw/zinc/99/19/26/561991926.db2.gz XISZSFJEMVMFNT-UHFFFAOYSA-N -1 1 565.699 3.070 1 0 KGAFMM CCOC(=O)C1=CN(c2cc(C(=O)Nc3cc(C(C)(C)C)cc([N-]S(C)(=O)=O)c3OC)ccc2C)NN1 ZINC000029044555 561992290 /nfs/dbraw/zinc/99/22/90/561992290.db2.gz IEYQDYHZKZXBJO-UHFFFAOYSA-N -1 1 531.635 3.159 1 0 KGAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)NCc3ccncc3)NN2)c1 ZINC000029045623 561992616 /nfs/dbraw/zinc/99/26/16/561992616.db2.gz KJIKZGJCLCJFAU-UHFFFAOYSA-N -1 1 593.710 3.307 1 0 KGAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(C(=O)NCc3cccnc3)NN2)c1 ZINC000029045758 561992626 /nfs/dbraw/zinc/99/26/26/561992626.db2.gz NUHXXJKIOYYSAB-UHFFFAOYSA-N -1 1 593.710 3.307 1 0 KGAFMM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(Cc3ccc(F)c(Cl)c3)c1=O)N2 ZINC000029046449 561992867 /nfs/dbraw/zinc/99/28/67/561992867.db2.gz PTNQQJNGMZZCLE-UHFFFAOYSA-N -1 1 610.070 3.451 1 0 KGAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(N(C(C)C)S(C)(=O)=O)ccc3N2)c1=O ZINC000029046458 561992833 /nfs/dbraw/zinc/99/28/33/561992833.db2.gz ICEDODFRTRRTIQ-UHFFFAOYSA-N -1 1 579.726 3.459 1 0 KGAFMM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC3CCCC3)c1=O)N2 ZINC000029046579 561993053 /nfs/dbraw/zinc/99/30/53/561993053.db2.gz SKNCMHOHHWQNIP-UHFFFAOYSA-N -1 1 563.683 3.190 1 0 KGAFMM CCN(CC)CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029046585 561993058 /nfs/dbraw/zinc/99/30/58/561993058.db2.gz XUYNPGDPUWXDRI-UHFFFAOYSA-N -1 1 622.795 3.368 1 0 KGAFMM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CC3(C(F)(F)F)CCC3)c1=O)N2 ZINC000029046706 561992994 /nfs/dbraw/zinc/99/29/94/561992994.db2.gz GCQQWRLERCSKEX-UHFFFAOYSA-N -1 1 603.626 3.343 1 0 KGAFMM CCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029046712 561992961 /nfs/dbraw/zinc/99/29/61/561992961.db2.gz YJZAJYLGGZDXRY-UHFFFAOYSA-N -1 1 565.699 3.436 1 0 KGAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C(C)C)ccc3N2)c1=O ZINC000029046840 561992971 /nfs/dbraw/zinc/99/29/71/561992971.db2.gz MVJQXDVPLRIIRC-UHFFFAOYSA-N -1 1 565.699 3.435 1 0 KGAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O ZINC000029046845 561993142 /nfs/dbraw/zinc/99/31/42/561993142.db2.gz CBEWRSHSZDEJDP-UHFFFAOYSA-N -1 1 563.683 3.189 1 0 KGAFMM CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029046857 561993185 /nfs/dbraw/zinc/99/31/85/561993185.db2.gz MGLOOGSYTUSBBB-UHFFFAOYSA-N -1 1 551.672 3.046 1 0 KGAFMM CC(C)C[C@@H](C)n1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029047000 561993098 /nfs/dbraw/zinc/99/30/98/561993098.db2.gz BOQPAOMLJGMGLC-CYBMUJFWSA-N -1 1 551.672 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