smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nccc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1 ZINC000001488238 561676209 /nfs/dbraw/zinc/67/62/09/561676209.db2.gz UKYGMIASKCNKIZ-UHFFFAOYSA-N 0 0 508.442 2.297 1 0 KEAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000001489349 561676132 /nfs/dbraw/zinc/67/61/32/561676132.db2.gz SCQMYOOYDWQZPC-UHFFFAOYSA-N 0 0 536.330 2.441 1 0 KEAFRN CNS(=O)(=O)c1cc(-c2c3c(nn2Cc2c[nH]c4ccc(Cl)cc24)n(CC2CC2)c(=O)n(C)c3=O)n(C)c1 ZINC000001491399 561676411 /nfs/dbraw/zinc/67/64/11/561676411.db2.gz HMQHVCVVKIMOKG-UHFFFAOYSA-N 0 0 556.048 2.403 1 0 KEAFRN CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(Cc3cccc4ccccc43)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000001538429 561676885 /nfs/dbraw/zinc/67/68/85/561676885.db2.gz FRFUTBRZEHHJNP-HXUWFJFHSA-N 0 0 528.487 2.325 1 0 KEAFRN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CNC(N)=[NH2+])c3)s2)C(=O)[O-])c(C)c1 ZINC000001549902 561677389 /nfs/dbraw/zinc/67/73/89/561677389.db2.gz NKIPTRIPXHQDGW-IBGZPJMESA-N 0 0 543.671 2.485 1 0 KEAFRN CC(=O)N(C(C)=O)C1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000001633380 561678043 /nfs/dbraw/zinc/67/80/43/561678043.db2.gz BDZIWQMQWQPSKI-AREMUKBSSA-N 0 0 557.588 2.328 1 0 KEAFRN COc1ccc(-n2c(C)nc3ccc(N[C@@H]4OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)cc3c2=O)cc1 ZINC000001647492 561678359 /nfs/dbraw/zinc/67/83/59/561678359.db2.gz FYWOHECYVXCGEJ-BKKFENPESA-N 0 0 539.541 2.266 1 0 KEAFRN CC(=O)Nc1ccc(NCC(=O)Nn2cnc3ccc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)cc3c2=O)cc1 ZINC000001651077 561678494 /nfs/dbraw/zinc/67/84/94/561678494.db2.gz DLEVJWPCUKRUFF-UHFFFAOYSA-N 0 0 563.596 2.296 1 0 KEAFRN O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NN1C(=O)CCC1=O ZINC000001660369 561679053 /nfs/dbraw/zinc/67/90/53/561679053.db2.gz GYEUKVOSDKYKKX-UHFFFAOYSA-N 0 0 548.362 2.322 1 0 KEAFRN O=C1C[C@@H](Sc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)C(=O)NN1 ZINC000001660377 561679129 /nfs/dbraw/zinc/67/91/29/561679129.db2.gz VDOVNXNVLFLZKM-OAHLLOKOSA-N 0 0 506.325 2.061 1 0 KEAFRN O=C1CNNC(CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)=N1 ZINC000001660378 561679113 /nfs/dbraw/zinc/67/91/13/561679113.db2.gz YZGXSJNQTHPFLH-UHFFFAOYSA-N 0 0 505.341 2.174 1 0 KEAFRN COc1cc(OC)cc(N2C=C3[C@@H]4CCC[C@H](C(=O)N3CC2=O)N4C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000002009090 581100313 /nfs/dbraw/zinc/10/03/13/581100313.db2.gz DUBOXPZAXSLXCM-LEWJYISDSA-N 0 0 565.579 2.392 1 0 KEAFRN COC(=O)c1ccc2c(c1)nc(SCC(=O)n1nc(C)cc1N)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002971067 561681286 /nfs/dbraw/zinc/68/12/86/561681286.db2.gz MYDXPHWXVKYWDR-UHFFFAOYSA-N 0 0 507.528 2.480 1 0 KEAFRN O=C1O[C@@H]([C@H](O)Cn2cc(C(F)(F)F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626391 561682061 /nfs/dbraw/zinc/68/20/61/561682061.db2.gz XQYUVMVRDMYRBF-MOPGFXCFSA-N 0 0 518.444 2.487 1 0 KEAFRN O=C1O[C@H]([C@H](O)Cn2cc(C(F)(F)F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626392 561682065 /nfs/dbraw/zinc/68/20/65/561682065.db2.gz XQYUVMVRDMYRBF-RTBURBONSA-N 0 0 518.444 2.487 1 0 KEAFRN O=C1O[C@@H]([C@@H](O)Cn2cc(C(F)(F)F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626394 561682063 /nfs/dbraw/zinc/68/20/63/561682063.db2.gz XQYUVMVRDMYRBF-OALUTQOASA-N 0 0 518.444 2.487 1 0 KEAFRN O=C1O[C@H]([C@@H](O)Cn2cc(C(F)(F)F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626395 561682085 /nfs/dbraw/zinc/68/20/85/561682085.db2.gz XQYUVMVRDMYRBF-RBUKOAKNSA-N 0 0 518.444 2.487 1 0 KEAFRN CC(=O)Nc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)no1 ZINC000003648804 561682274 /nfs/dbraw/zinc/68/22/74/561682274.db2.gz YNXZZSHMUFWAQL-UHFFFAOYSA-N 0 0 504.478 2.483 1 0 KEAFRN O=C(NC1=NCCS1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000003648870 561682281 /nfs/dbraw/zinc/68/22/81/561682281.db2.gz TXPWZDQWLMEXJS-UHFFFAOYSA-N 0 0 507.547 2.307 1 0 KEAFRN Cc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1 ZINC000003650404 561682290 /nfs/dbraw/zinc/68/22/90/561682290.db2.gz RSMZJTQSUKCPGZ-UHFFFAOYSA-N 0 0 533.651 2.429 1 0 KEAFRN CCOC(=O)CCCn1c2cscc2c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c1=O ZINC000003777659 561682288 /nfs/dbraw/zinc/68/22/88/561682288.db2.gz UZRDCBLBYNYDKK-UHFFFAOYSA-N 0 0 500.621 2.399 1 0 KEAFRN COc1ccc([O-])c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F ZINC000003818055 561683140 /nfs/dbraw/zinc/68/31/40/561683140.db2.gz KGSQEYHTCBVKAX-WOJBJXKFSA-N 0 0 506.534 2.446 1 0 in-vitro KEAFRN CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(C)C)C(F)(F)F ZINC000003823749 561683345 /nfs/dbraw/zinc/68/33/45/561683345.db2.gz IRHCVAKIIIJENN-ASLOAULGSA-N 0 0 520.549 2.153 1 0 KEAFRN NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)[O-])c1 ZINC000003834144 561683736 /nfs/dbraw/zinc/68/37/36/561683736.db2.gz GNANSBQAIRJZPA-XZOQPEGZSA-N 0 0 508.600 2.479 1 0 in-vivo KEAFRN NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)[O-])CC2)c1 ZINC000003834149 561683741 /nfs/dbraw/zinc/68/37/41/561683741.db2.gz SDOWUAKIKFBMQP-QHCPKHFHSA-N 0 0 508.600 2.337 1 0 KEAFRN NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)[O-])C2)c1 ZINC000003834178 561683755 /nfs/dbraw/zinc/68/37/55/561683755.db2.gz TVGVPLHQLCBZRF-GMAHTHKFSA-N 0 0 508.600 2.337 1 0 KEAFRN CCCCS(=O)(=O)N[C@H](CCCc1ccc2c(c1)c(=O)n(CCC1CC[NH2+]CC1)c(=O)n2Cc1ccncc1)C(=O)[O-] ZINC000003841644 561683826 /nfs/dbraw/zinc/68/38/26/561683826.db2.gz JXQIAIYVXXQCPA-AREMUKBSSA-N 0 0 599.754 2.492 1 0 KEAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1 ZINC000003842564 561683955 /nfs/dbraw/zinc/68/39/55/561683955.db2.gz VPABMVYNSQRPBD-NQXQZCDUSA-N 0 0 544.295 2.416 1 0 KEAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCCC2)c1 ZINC000003842859 561683973 /nfs/dbraw/zinc/68/39/73/561683973.db2.gz JSEYNYOXJTVKFS-VWLOTQADSA-N 0 0 622.673 2.252 1 0 KEAFRN COc1cc(OC)cc([C@H](CNc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1 ZINC000003872383 581093587 /nfs/dbraw/zinc/09/35/87/581093587.db2.gz BUHVIAUBTBOHAG-MUCNAZSHSA-N 0 0 521.574 2.007 1 0 KEAFRN COc1cc(OC)cc([C@@H](CNc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1 ZINC000003872384 581093641 /nfs/dbraw/zinc/09/36/41/581093641.db2.gz BUHVIAUBTBOHAG-MCZZSZGGSA-N 0 0 521.574 2.007 1 0 KEAFRN COc1cc(OC)cc([C@H](CNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1 ZINC000003872385 581093594 /nfs/dbraw/zinc/09/35/94/581093594.db2.gz BUHVIAUBTBOHAG-CGINLFMVSA-N 0 0 521.574 2.007 1 0 KEAFRN COc1cc(OC)cc([C@@H](CNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1 ZINC000003872386 581093600 /nfs/dbraw/zinc/09/36/00/581093600.db2.gz BUHVIAUBTBOHAG-MTUTXZOFSA-N 0 0 521.574 2.007 1 0 KEAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC[C@@H](c2cc(OC)cc(OC)c2)c2ccccc2C)[C@H](O)[C@@H]1O ZINC000003914271 561684376 /nfs/dbraw/zinc/68/43/76/561684376.db2.gz CSYVJKHLYZUJCH-XKXWRXEVSA-N 0 0 562.627 2.151 1 0 KEAFRN COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(C)=O)C2)cc(OC)c1OC ZINC000003914864 561684510 /nfs/dbraw/zinc/68/45/10/561684510.db2.gz KRGMLTJKLQEHOZ-IBGZPJMESA-N 0 0 546.573 2.268 1 0 KEAFRN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O ZINC000003915856 561684942 /nfs/dbraw/zinc/68/49/42/561684942.db2.gz VGJJGVNGFKVNSV-NUHKNMDZSA-N 0 0 708.919 2.401 1 0 KEAFRN CCC[C@H](NC(=O)[C@@H]1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000003916228 561685021 /nfs/dbraw/zinc/68/50/21/561685021.db2.gz WTOCPJIQVVGQDH-VWVZMYSWSA-N 0 0 703.885 2.468 1 0 KEAFRN CC(C)Nc1nc(Cl)c(-c2cc(N)cc(C(=O)[O-])c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000003916277 561685034 /nfs/dbraw/zinc/68/50/34/561685034.db2.gz XDNNQWBDYFHHSY-UHFFFAOYSA-N 0 0 511.970 2.265 1 0 KEAFRN C[C@H](NC(=O)CNC(=O)C1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C ZINC000003919582 561685551 /nfs/dbraw/zinc/68/55/51/561685551.db2.gz IBHXDZADSPABSD-GJDOKZOISA-N 0 0 616.763 2.212 1 0 in-vitro KEAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1c[nH]cn1)C2 ZINC000003923122 561685988 /nfs/dbraw/zinc/68/59/88/561685988.db2.gz AQCMDBDNERGAJQ-DMBDEIPHSA-N 0 0 638.835 2.323 1 0 KEAFRN Cn1cnc(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1 ZINC000003923125 561686065 /nfs/dbraw/zinc/68/60/65/561686065.db2.gz UMWOIINMVWIDMB-HYBHZXASSA-N 0 0 652.862 2.334 1 0 KEAFRN CN(C)CC(=O)NCC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C ZINC000003923148 561686170 /nfs/dbraw/zinc/68/61/70/561686170.db2.gz SLBFOIVYQOCPHN-HXVQJGFHSA-N 0 0 544.762 2.285 1 0 KEAFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)C(F)(F)F ZINC000003923255 561686174 /nfs/dbraw/zinc/68/61/74/561686174.db2.gz KRPOBUBNNHJTKL-OVFSYLBISA-N 0 0 641.713 2.341 1 0 KEAFRN CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C ZINC000003923467 561686197 /nfs/dbraw/zinc/68/61/97/561686197.db2.gz ZIMBBOOTTYBWFG-QMVABORWSA-N 0 0 740.002 2.406 1 0 KEAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2c[nH]cn2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000003924085 561686279 /nfs/dbraw/zinc/68/62/79/561686279.db2.gz NANAINBLSKKKCP-YRIIQKNPSA-N 0 0 597.680 2.203 1 0 KEAFRN NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 ZINC000003925371 561686569 /nfs/dbraw/zinc/68/65/69/561686569.db2.gz RPZMKVAJAUURNT-VBAWXRRRSA-N 0 0 527.578 2.075 1 0 KEAFRN CCS[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000003929608 561687079 /nfs/dbraw/zinc/68/70/79/561687079.db2.gz KJPRBAWNGKPDKH-ZSSFXJDQSA-N 0 0 656.912 2.183 1 0 KEAFRN O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c2ncnc3NCCc2cn(C3CCCC3)c3ccccc23)[C@H](O)[C@@H]1O ZINC000003930721 561687307 /nfs/dbraw/zinc/68/73/07/561687307.db2.gz AKQVBXCHXXKSGD-NLJXWPIHSA-N 0 0 531.617 2.449 1 0 KEAFRN O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(c5nc6ccccc6o5)CC4)cc3cc-2[nH]1 ZINC000003930867 561687374 /nfs/dbraw/zinc/68/73/74/561687374.db2.gz FDLWSGVWFIVCCH-UHFFFAOYSA-N 0 0 508.560 2.467 1 0 KEAFRN CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CC[NH2+]CC3)sc2s1)C(=O)[O-] ZINC000003932403 561687750 /nfs/dbraw/zinc/68/77/50/561687750.db2.gz ONCDSJSLWNCDLA-KRWDZBQOSA-N 0 0 517.695 2.034 1 0 KEAFRN O=C([O-])[C@H](CNC(=O)c1cc2cc(CCC3CC[NH2+]CC3)sc2s1)NS(=O)(=O)c1cccnc1 ZINC000003932409 561687781 /nfs/dbraw/zinc/68/77/81/561687781.db2.gz QDIFCBMBPLLNGR-SFHVURJKSA-N 0 0 522.674 2.452 1 0 in-vivo KEAFRN CC(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000003933945 561688258 /nfs/dbraw/zinc/68/82/58/561688258.db2.gz 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504.547 2.123 1 0 KEAFRN CCCCCCn1c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc2c(=O)n(C)c1=O ZINC000013818311 561732411 /nfs/dbraw/zinc/73/24/11/561732411.db2.gz JYNJCYRMTVRPMA-UHFFFAOYSA-N 0 0 532.667 2.005 1 0 KEAFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)NC1N=NC(=S)S1 ZINC000013818442 561732364 /nfs/dbraw/zinc/73/23/64/561732364.db2.gz LOGSBACCMCSGPF-YOEHRIQHSA-N 0 0 505.647 2.001 1 0 KEAFRN Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)NC2N=NC(=S)S2)cc1 ZINC000013818446 561732388 /nfs/dbraw/zinc/73/23/88/561732388.db2.gz DNTCJTLVTZKQNR-YOEHRIQHSA-N 0 0 505.647 2.168 1 0 KEAFRN CC(=O)OCOC(=O)CNc1ccccc1OCCOc1ccccc1NCC(=O)OCOC(C)=O ZINC000013827582 561733021 /nfs/dbraw/zinc/73/30/21/561733021.db2.gz UNESNGWWPMPWRI-UHFFFAOYSA-N 0 0 504.492 2.096 1 0 KEAFRN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1 ZINC000013831837 561733433 /nfs/dbraw/zinc/73/34/33/561733433.db2.gz CSJWBOUOASBONE-UHFFFAOYSA-N 0 0 508.496 2.052 1 0 KEAFRN O=C(C1CCN(C2=NCCS2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000013835777 561734317 /nfs/dbraw/zinc/73/43/17/561734317.db2.gz VXKBIBUWQKPRCA-UHFFFAOYSA-N 0 0 501.472 2.097 1 0 KEAFRN Cc1nsc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1 ZINC000013835778 561734312 /nfs/dbraw/zinc/73/43/12/561734312.db2.gz FYJRRIKUEHWTHR-UHFFFAOYSA-N 0 0 514.471 2.359 1 0 KEAFRN NS(=O)(=O)c1cc(C(=O)N2CCN(C[C@@H](O)COc3cccc4ccccc43)CC2)ccc1Cl ZINC000013861209 561734608 /nfs/dbraw/zinc/73/46/08/561734608.db2.gz MXQFNNYIMXOQNT-LJQANCHMSA-N 0 0 504.008 2.338 1 0 KEAFRN NS(=O)(=O)c1cc(C(=O)N2CCN(C[C@H](O)COc3cccc4ccccc43)CC2)ccc1Cl ZINC000013861210 561734584 /nfs/dbraw/zinc/73/45/84/561734584.db2.gz MXQFNNYIMXOQNT-IBGZPJMESA-N 0 0 504.008 2.338 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O)[C@@H](C)CC ZINC000013861395 561734562 /nfs/dbraw/zinc/73/45/62/561734562.db2.gz BRTBRESKDDRILO-ZKHIMWLXSA-N 0 0 500.681 2.224 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@H](O)CC(N)=O)[C@@H](C)CC ZINC000013861396 561734646 /nfs/dbraw/zinc/73/46/46/561734646.db2.gz BRTBRESKDDRILO-YFWFAHHUSA-N 0 0 500.681 2.224 1 0 KEAFRN CCOC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000013862589 561734861 /nfs/dbraw/zinc/73/48/61/561734861.db2.gz FGLOPLQSXGLMOQ-HXUWFJFHSA-N 0 0 512.513 2.296 1 0 KEAFRN CCOC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000013862590 561734880 /nfs/dbraw/zinc/73/48/80/561734880.db2.gz FGLOPLQSXGLMOQ-FQEVSTJZSA-N 0 0 512.513 2.296 1 0 KEAFRN CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1 ZINC000013862607 561734868 /nfs/dbraw/zinc/73/48/68/561734868.db2.gz AJAZMOFONMJGNP-WMZOPIPTSA-N 0 0 500.577 2.025 1 0 KEAFRN CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O ZINC000013862608 561734851 /nfs/dbraw/zinc/73/48/51/561734851.db2.gz YXWMHLJCEFMYJP-HKBOAZHASA-N 0 0 528.631 2.303 1 0 KEAFRN CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O ZINC000013862609 561734873 /nfs/dbraw/zinc/73/48/73/561734873.db2.gz YXWMHLJCEFMYJP-ACRUOGEOSA-N 0 0 528.631 2.303 1 0 KEAFRN CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CN(C)S(=O)(=O)c1ccccn1 ZINC000013862610 561734877 /nfs/dbraw/zinc/73/48/77/561734877.db2.gz QQZLBKZIHBAHHH-HKUYNNGSSA-N 0 0 514.604 2.367 1 0 KEAFRN COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCOCC1 ZINC000013863106 561734985 /nfs/dbraw/zinc/73/49/85/561734985.db2.gz WIITZQRUEWOPDN-UHFFFAOYSA-N 0 0 514.531 2.466 1 0 KEAFRN COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccccc5)CC4)c3n2)cc1OC ZINC000013981851 561736046 /nfs/dbraw/zinc/73/60/46/561736046.db2.gz BLQYCXYWEQNMOA-UHFFFAOYSA-N 0 0 501.547 2.414 1 0 KEAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC[C@H](c2cc(OC)cc(OC)c2)c2ccccc2C)[C@H](O)[C@@H]1O ZINC000014087864 561736157 /nfs/dbraw/zinc/73/61/57/561736157.db2.gz CSYVJKHLYZUJCH-BNHWJRMGSA-N 0 0 562.627 2.151 1 0 KEAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1 ZINC000014112883 561736552 /nfs/dbraw/zinc/73/65/52/561736552.db2.gz VPABMVYNSQRPBD-HNNBLBDISA-N 0 0 544.295 2.416 1 0 KEAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCCC2)c1 ZINC000014114624 561736747 /nfs/dbraw/zinc/73/67/47/561736747.db2.gz JSEYNYOXJTVKFS-RUZDIDTESA-N 0 0 622.673 2.252 1 0 KEAFRN COc1cc(OC)cc(N2C=C3[C@H]4CCC[C@@H](C(=O)N3CC2=O)N4C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000014127935 561736765 /nfs/dbraw/zinc/73/67/65/561736765.db2.gz DUBOXPZAXSLXCM-RTWAWAEBSA-N 0 0 565.579 2.392 1 0 KEAFRN CCCCC[N@H+](C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000014164654 561737203 /nfs/dbraw/zinc/73/72/03/561737203.db2.gz YNRQFMSSDVQNGQ-AZUAARDMSA-N 0 0 561.684 2.446 1 0 KEAFRN CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccccc1 ZINC000014210961 561738082 /nfs/dbraw/zinc/73/80/82/561738082.db2.gz RQGYBSYPGJQVNZ-HDLSVZIZSA-N 0 0 609.768 2.430 1 0 KEAFRN CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccccc1 ZINC000014210963 561738034 /nfs/dbraw/zinc/73/80/34/561738034.db2.gz RQGYBSYPGJQVNZ-ZHQALRMLSA-N 0 0 609.768 2.430 1 0 KEAFRN CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000014210965 561738040 /nfs/dbraw/zinc/73/80/40/561738040.db2.gz MAIWZCWWPWNVKB-HDLSVZIZSA-N 0 0 613.800 2.451 1 0 KEAFRN CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000014210968 561738086 /nfs/dbraw/zinc/73/80/86/561738086.db2.gz MAIWZCWWPWNVKB-ZHQALRMLSA-N 0 0 613.800 2.451 1 0 KEAFRN COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(C)=O)C2)cc(OC)c1OC ZINC000014243290 561738210 /nfs/dbraw/zinc/73/82/10/561738210.db2.gz KRGMLTJKLQEHOZ-LJQANCHMSA-N 0 0 546.573 2.268 1 0 KEAFRN CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(Cc3cccc4ccccc43)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000014278041 561738982 /nfs/dbraw/zinc/73/89/82/561738982.db2.gz FRFUTBRZEHHJNP-FQEVSTJZSA-N 0 0 528.487 2.325 1 0 KEAFRN CCCCS(=O)(=O)N[C@@H](CCCc1ccc2c(c1)c(=O)n(CCC1CC[NH2+]CC1)c(=O)n2Cc1ccncc1)C(=O)[O-] ZINC000014286141 561739131 /nfs/dbraw/zinc/73/91/31/561739131.db2.gz JXQIAIYVXXQCPA-SANMLTNESA-N 0 0 599.754 2.492 1 0 KEAFRN CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C ZINC000014300034 561739579 /nfs/dbraw/zinc/73/95/79/561739579.db2.gz PJKVJJDQXZARCA-QHYZBLTGSA-N 0 0 507.624 2.312 1 0 in-vitro KEAFRN CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2C(=O)C[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000014637270 561739847 /nfs/dbraw/zinc/73/98/47/561739847.db2.gz HHMKOJPJOSZYET-MGUBYGHDSA-N 0 0 507.587 2.323 1 0 KEAFRN CNC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)cc3OC)O[C@@]2(c2ccc(OC)c(O)c2)[C@@H]1c1ccccc1 ZINC000014687610 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/nfs/dbraw/zinc/95/11/43/561951143.db2.gz PAHIDBVXOKYGGL-SGTYRERRSA-N 0 0 556.310 2.483 1 0 KEAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@@H](c3cccc(Br)c3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710213 561951106 /nfs/dbraw/zinc/95/11/06/561951106.db2.gz PAHIDBVXOKYGGL-HKVUZFLGSA-N 0 0 556.310 2.483 1 0 KEAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](c3cccc(Br)c3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710214 561951082 /nfs/dbraw/zinc/95/10/82/561951082.db2.gz PAHIDBVXOKYGGL-VJRJCYQWSA-N 0 0 556.310 2.483 1 0 KEAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@H](c3cccc(Br)c3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710215 561951093 /nfs/dbraw/zinc/95/10/93/561951093.db2.gz PAHIDBVXOKYGGL-JYZOASETSA-N 0 0 556.310 2.483 1 0 KEAFRN C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@@H](c3ccncc3)O1)O[C@H]2n1cnc2c1ncnc2N ZINC000028710284 561951359 /nfs/dbraw/zinc/95/13/59/561951359.db2.gz FEKAHOOAMRAKPV-JVKJPUGJSA-N 0 0 504.396 2.298 1 0 KEAFRN C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@]1(=O)OCC[C@@H](c3ccncc3)O1)O[C@H]2n1cnc2c1ncnc2N ZINC000028710285 561951316 /nfs/dbraw/zinc/95/13/16/561951316.db2.gz FEKAHOOAMRAKPV-WPXUUVOUSA-N 0 0 504.396 2.298 1 0 KEAFRN OCCN(CCO)c1nc2c(nc(N(CCO)CCO)nc2C2CCCCC2)c(C2CCCCC2)n1 ZINC000028710620 561951633 /nfs/dbraw/zinc/95/16/33/561951633.db2.gz FRMBGGCDDUEYJK-UHFFFAOYSA-N 0 0 502.660 2.097 1 0 KEAFRN OCCN(CCO)c1nc2c(nc(N(CCO)CCO)nc2N2CCCCCCCC2)c(N2CCCCCCCC2)n1 ZINC000028710626 561951589 /nfs/dbraw/zinc/95/15/89/561951589.db2.gz HJLHXGREQMSOOT-UHFFFAOYSA-N 0 0 588.798 2.323 1 0 KEAFRN CC(C)CN(CC(C)C)c1nc(N(CCO)CCO)nc2c1nc(N(CCO)CCO)nc2N(CC(C)C)CC(C)C ZINC000028710634 561951627 /nfs/dbraw/zinc/95/16/27/561951627.db2.gz WIEHRMSQXIYQJQ-UHFFFAOYSA-N 0 0 592.830 2.239 1 0 KEAFRN CC(=O)OCCN(CCOC(C)=O)c1nc2c(nc(N(CCOC(C)=O)CCOC(C)=O)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000028710698 561951603 /nfs/dbraw/zinc/95/16/03/561951603.db2.gz NAQKJRWKMHLFAE-UHFFFAOYSA-N 0 0 672.784 2.266 1 0 KEAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C ZINC000028711369 561951958 /nfs/dbraw/zinc/95/19/58/561951958.db2.gz ULELYYPFKCGLIT-YYKZPSHFSA-N 0 0 560.692 2.246 1 0 KEAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C ZINC000028711373 561951975 /nfs/dbraw/zinc/95/19/75/561951975.db2.gz VJERBPSYLFWWRN-BUMNUNOASA-N 0 0 592.693 2.278 1 0 KEAFRN CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C ZINC000028711376 561951955 /nfs/dbraw/zinc/95/19/55/561951955.db2.gz XQEGQSZGMLLAOZ-NSDHEDSRSA-N 0 0 565.667 2.395 1 0 KEAFRN O=C(CNC(=O)c1cc2ccccc2s1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 ZINC000028711590 561952059 /nfs/dbraw/zinc/95/20/59/561952059.db2.gz ARVOGOXKCGHJBW-JOCHJYFZSA-N 0 0 508.644 2.197 1 0 KEAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(F)c1 ZINC000028712342 561952833 /nfs/dbraw/zinc/95/28/33/561952833.db2.gz LDGJDQHAWBGUPY-SFHVURJKSA-N 0 0 504.519 2.093 1 0 KEAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(F)c1 ZINC000028712343 561952820 /nfs/dbraw/zinc/95/28/20/561952820.db2.gz LCUWTHBRAZNQIP-SFHVURJKSA-N 0 0 504.519 2.093 1 0 KEAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000028712344 561952929 /nfs/dbraw/zinc/95/29/29/561952929.db2.gz XPALRKKWHHWUJE-KRWDZBQOSA-N 0 0 522.509 2.232 1 0 KEAFRN COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(C)C ZINC000028712820 561953491 /nfs/dbraw/zinc/95/34/91/561953491.db2.gz DLWXHZPKQAGYLL-QQMNAOGKSA-N 0 0 537.617 2.489 1 0 KEAFRN COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O ZINC000028712822 561953442 /nfs/dbraw/zinc/95/34/42/561953442.db2.gz PWYYNVZFSLFUDW-CONSDPRKSA-N 0 0 733.786 2.231 1 0 KEAFRN CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)CN1CC(CNC(=O)c2ccc(OC)cc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000028713490 561954076 /nfs/dbraw/zinc/95/40/76/561954076.db2.gz XFECTIMIIPGNPO-ITAFUGMPSA-N 0 0 628.682 2.330 1 0 KEAFRN CCO[C@H]1OC(=O)C[C@@H]1NC(=O)CN1CC(CNC(=O)c2ccc(OC)cc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000028713491 561954077 /nfs/dbraw/zinc/95/40/77/561954077.db2.gz XFECTIMIIPGNPO-AIQWNVMPSA-N 0 0 628.682 2.330 1 0 KEAFRN COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)S(=O)(=O)CC(=O)[O-])CC2)c1 ZINC000028714215 561954755 /nfs/dbraw/zinc/95/47/55/561954755.db2.gz XFGCXTXGHFXVPV-UHFFFAOYSA-N 0 0 604.707 2.211 1 0 KEAFRN COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C/C=C/c3cccc(C(N)=[NH2+])c3)C(=O)CC(=O)[O-])CC2)c1 ZINC000028714220 561954786 /nfs/dbraw/zinc/95/47/86/561954786.db2.gz HLQXAHPYUSCBIR-GQCTYLIASA-N 0 0 544.630 2.158 1 0 KEAFRN CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]13OC2(C)C ZINC000028714471 561955155 /nfs/dbraw/zinc/95/51/55/561955155.db2.gz YYWVLZFGYSCNIJ-TUJURTSYSA-N 0 0 522.547 2.329 1 0 KEAFRN CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@](C)(O)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O ZINC000028714497 561955134 /nfs/dbraw/zinc/95/51/34/561955134.db2.gz SUKGHCPJNGDNSA-FADIBSPTSA-N 0 0 590.622 2.279 1 0 KEAFRN CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)C[C@@](C)(O)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(=O)c1ccccc1)[C@H]3O ZINC000028714509 561955244 /nfs/dbraw/zinc/95/52/44/561955244.db2.gz QJAJUHALIDUBKY-GITWIVMQSA-N 0 0 624.639 2.181 1 0 KEAFRN COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccncc4)ncc(N)c3=O)nc2c1 ZINC000028755270 561955302 /nfs/dbraw/zinc/95/53/02/561955302.db2.gz ATPWEZDSWMGFEE-JOCHJYFZSA-N 0 0 552.547 2.426 1 0 KEAFRN COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccncc4)ncc(N)c3=O)nc2c1 ZINC000028755273 561955466 /nfs/dbraw/zinc/95/54/66/561955466.db2.gz ATPWEZDSWMGFEE-QFIPXVFZSA-N 0 0 552.547 2.426 1 0 KEAFRN NC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(=O)c(N)cnc3-c3ccc(F)cc3)nc2c1 ZINC000028755368 561955507 /nfs/dbraw/zinc/95/55/07/561955507.db2.gz VAOGLIYVHPRMHX-JOCHJYFZSA-N 0 0 554.538 2.482 1 0 KEAFRN NC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(=O)c(N)cnc3-c3ccc(F)cc3)nc2c1 ZINC000028755370 561955487 /nfs/dbraw/zinc/95/54/87/561955487.db2.gz VAOGLIYVHPRMHX-QFIPXVFZSA-N 0 0 554.538 2.482 1 0 KEAFRN Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1cc[nH+]cc1)CC2)C(=O)[O-] ZINC000028755657 561955716 /nfs/dbraw/zinc/95/57/16/561955716.db2.gz MMRLXTCMJMOLTL-FQEVSTJZSA-N 0 0 519.624 2.107 1 0 KEAFRN Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1cc[nH+]cc1)CC2)C(=O)[O-] ZINC000028755773 561955670 /nfs/dbraw/zinc/95/56/70/561955670.db2.gz WVAHTVNIUCSTBB-FQEVSTJZSA-N 0 0 519.624 2.011 1 0 KEAFRN COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccnc4)ncc(N)c3=O)nc2c1 ZINC000028756130 561956065 /nfs/dbraw/zinc/95/60/65/561956065.db2.gz LFOPCPCAHKTADE-JOCHJYFZSA-N 0 0 552.547 2.426 1 0 KEAFRN COC(=O)c1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccnc4)ncc(N)c3=O)nc2c1 ZINC000028756132 561956055 /nfs/dbraw/zinc/95/60/55/561956055.db2.gz LFOPCPCAHKTADE-QFIPXVFZSA-N 0 0 552.547 2.426 1 0 KEAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2cccnc2)c1 ZINC000028756441 561956293 /nfs/dbraw/zinc/95/62/93/561956293.db2.gz NTMVLCQVVRHYSU-DEOSSOPVSA-N 0 0 574.588 2.444 1 0 KEAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2cccnc2)c1 ZINC000028756443 561956220 /nfs/dbraw/zinc/95/62/20/561956220.db2.gz NTMVLCQVVRHYSU-XMMPIXPASA-N 0 0 574.588 2.444 1 0 KEAFRN CCN(CC)C(=O)CCNC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000028756468 561956241 /nfs/dbraw/zinc/95/62/41/561956241.db2.gz PWVRTWWSNMKTDS-XMMPIXPASA-N 0 0 610.662 2.108 1 0 KEAFRN CCN(CC)C(=O)CCNC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000028756470 561956270 /nfs/dbraw/zinc/95/62/70/561956270.db2.gz PWVRTWWSNMKTDS-DEOSSOPVSA-N 0 0 610.662 2.108 1 0 KEAFRN Nc1cnc(-c2ccncc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O ZINC000028756714 561956369 /nfs/dbraw/zinc/95/63/69/561956369.db2.gz CAPFLCVXIMWPQO-QHCPKHFHSA-N 0 0 560.561 2.136 1 0 KEAFRN Nc1cnc(-c2ccncc2)n(CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O ZINC000028756716 561956466 /nfs/dbraw/zinc/95/64/66/561956466.db2.gz CAPFLCVXIMWPQO-HSZRJFAPSA-N 0 0 560.561 2.136 1 0 KEAFRN CC(=O)CCCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2cccs2)C(N)=O)C1=O ZINC000028756780 561956428 /nfs/dbraw/zinc/95/64/28/561956428.db2.gz JRKMSSIREGTHDQ-MUAVYFROSA-N 0 0 573.675 2.347 1 0 KEAFRN CC(=O)CCCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2cccs2)C(N)=O)C1=O ZINC000028756782 561956487 /nfs/dbraw/zinc/95/64/87/561956487.db2.gz JRKMSSIREGTHDQ-IADCTJSHSA-N 0 0 573.675 2.347 1 0 KEAFRN NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)CN2CCOCC2)C1=O ZINC000028756985 561956584 /nfs/dbraw/zinc/95/65/84/561956584.db2.gz KIWLQAOLAYRHHI-FKAPRUDGSA-N 0 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507.572 2.284 1 0 KEAFRN CCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000029337312 562014550 /nfs/dbraw/zinc/01/45/50/562014550.db2.gz RQPGXUGRGDMTGS-JPMIEVGJSA-N 0 0 519.683 2.356 1 0 KEAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CN(CCO)C(=O)O1 ZINC000029339106 562014784 /nfs/dbraw/zinc/01/47/84/562014784.db2.gz JDEPQSWJJOQGPH-MYHRABSESA-N 0 0 670.808 2.202 1 0 KEAFRN CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C(C)C ZINC000029342019 562015492 /nfs/dbraw/zinc/01/54/92/562015492.db2.gz BOCFHWQRLDPGEF-KEVKATSASA-N 0 0 621.801 2.288 1 0 KEAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CNC(=O)O1 ZINC000029342775 562015615 /nfs/dbraw/zinc/01/56/15/562015615.db2.gz ZXQQJGXVTIEOHT-JSLVBRCRSA-N 0 0 626.755 2.498 1 0 KEAFRN CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCC[NH3+])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2 ZINC000029343867 562015878 /nfs/dbraw/zinc/01/58/78/562015878.db2.gz LUFPGGGCYURSDX-ACRUOGEOSA-N 0 0 523.721 2.500 1 0 KEAFRN CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NCc1ccccc1 ZINC000029344537 562015997 /nfs/dbraw/zinc/01/59/97/562015997.db2.gz LOLVEZPZJQWTBB-SDHOMARFSA-N 0 0 540.661 2.262 1 0 KEAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(Cl)on2)c1=O ZINC000029389907 562017150 /nfs/dbraw/zinc/01/71/50/562017150.db2.gz ZYFWIVUJZBWREH-VPBAUWQKSA-N 0 0 570.002 2.395 1 0 KEAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(C)on2)c1=O ZINC000029389910 562017164 /nfs/dbraw/zinc/01/71/64/562017164.db2.gz HKJMCGWFMMWZMS-YIGWSHRMSA-N 0 0 549.584 2.050 1 0 KEAFRN Cc1nn(C)c(NC(=O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1C(=O)c1ccccc1F ZINC000029391617 562017527 /nfs/dbraw/zinc/01/75/27/562017527.db2.gz MHHGLMWSPKYQKD-UHFFFAOYSA-N 0 0 504.566 2.466 1 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IZERBUJGSAHYOO-PZJWPPBQSA-N 0 0 581.717 2.002 1 0 KEAFRN CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3ccn(C)n3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1 ZINC000029396816 562018790 /nfs/dbraw/zinc/01/87/90/562018790.db2.gz NAFGTSXNWXCCPF-RBBKRZOGSA-N 0 0 653.780 2.140 1 0 KEAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029399482 562019334 /nfs/dbraw/zinc/01/93/34/562019334.db2.gz WPISVZUBGKFQDE-PCEGQDSGSA-N 0 0 507.562 2.283 1 0 KEAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H]3c4ccccc4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029399673 562019502 /nfs/dbraw/zinc/01/95/02/562019502.db2.gz VXWJEXXHYHMXDZ-JAUHRSLLSA-N 0 0 515.925 2.403 1 0 KEAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H]3c4ccccc4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029399678 562019509 /nfs/dbraw/zinc/01/95/09/562019509.db2.gz VXWJEXXHYHMXDZ-PYJXJXBRSA-N 0 0 515.925 2.403 1 0 KEAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(C)c4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029402467 562019991 /nfs/dbraw/zinc/01/99/91/562019991.db2.gz LZKPGBMXNVQLGZ-PJGVWAEBSA-N 0 0 509.534 2.366 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029404603 562020405 /nfs/dbraw/zinc/02/04/05/562020405.db2.gz DMOXUYVVXRBDAT-RFCCKVQESA-N 0 0 655.793 2.199 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)[O-] ZINC000029404609 562020397 /nfs/dbraw/zinc/02/03/97/562020397.db2.gz RYVLFDOEPKQVKI-OXXJQDOLSA-N 0 0 655.793 2.199 1 0 KEAFRN CCOC(=O)C1=C(COCCNS(=O)(=O)N2CCOCC2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000029404822 562020443 /nfs/dbraw/zinc/02/04/43/562020443.db2.gz BMCNATIIFZXRJJ-WZFMIUBLSA-N 0 0 558.053 2.315 1 0 KEAFRN CCOC(=O)C1=C(COCCNS(=O)(=O)N2CCOCC2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000029404825 562020410 /nfs/dbraw/zinc/02/04/10/562020410.db2.gz BMCNATIIFZXRJJ-PZJQAWQVSA-N 0 0 558.053 2.315 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000029404884 562020433 /nfs/dbraw/zinc/02/04/33/562020433.db2.gz DMOXUYVVXRBDAT-MKZKMFSTSA-N 0 0 655.793 2.199 1 0 KEAFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](CCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000029405392 562020587 /nfs/dbraw/zinc/02/05/87/562020587.db2.gz MDQXFUZZGVWZBP-SDHOMARFSA-N 0 0 556.660 2.243 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029405941 562020662 /nfs/dbraw/zinc/02/06/62/562020662.db2.gz QPJLKYBUIIDXMX-SLUOTGAWSA-N 0 0 705.809 2.101 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)[O-] ZINC000029406637 562020844 /nfs/dbraw/zinc/02/08/44/562020844.db2.gz DWEQQGAXHDFZLF-GCIMQLSOSA-N 0 0 655.793 2.345 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029407374 562020932 /nfs/dbraw/zinc/02/09/32/562020932.db2.gz HJSHHKYBJGLKED-HCFKQQSISA-N 0 0 689.810 2.396 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408004 562021086 /nfs/dbraw/zinc/02/10/86/562021086.db2.gz ILTFJUYVSCEHJL-DNXSXMSISA-N 0 0 666.776 2.044 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408501 562021281 /nfs/dbraw/zinc/02/12/81/562021281.db2.gz FIWBRHJOEVKTAF-DNXSXMSISA-N 0 0 666.776 2.044 1 0 KEAFRN CC1(C)NC(=N)NC(=N)N1c1ccc(C(c2ccc(N3C(=N)NC(=N)NC3(C)C)cc2)c2ccc(N3C(=N)NC(=N)NC3(C)C)cc2)cc1 ZINC000029415300 562022792 /nfs/dbraw/zinc/02/27/92/562022792.db2.gz WCGDJAXTWBBBOL-UHFFFAOYSA-N 0 0 661.823 2.423 1 0 KEAFRN Cc1nc(N)ccc1CNC(=O)Cn1c(C(F)(F)F)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029417300 562023178 /nfs/dbraw/zinc/02/31/78/562023178.db2.gz OGKPBVRUWGDXTB-UHFFFAOYSA-N 0 0 509.510 2.411 1 0 KEAFRN O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]c(=S)[nH]1 ZINC000029463962 562023657 /nfs/dbraw/zinc/02/36/57/562023657.db2.gz IBENVKCFHYULKR-UHFFFAOYSA-N 0 0 514.054 2.132 1 0 KEAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1c(F)c(F)c(F)c(F)c1F ZINC000029465278 562024209 /nfs/dbraw/zinc/02/42/09/562024209.db2.gz NUPLAIQZQRYPMQ-BYPYCJDYSA-N 0 0 555.349 2.349 1 0 KEAFRN Cc1ccc(N2C(=N)NC(=N)NC2(C)C)cc1NC(=O)Nc1cc(N2C(=N)NC(=N)NC2(C)C)ccc1C ZINC000029465656 562024285 /nfs/dbraw/zinc/02/42/85/562024285.db2.gz UDWVJRCDXYUTES-UHFFFAOYSA-N 0 0 518.630 2.318 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000029465805 562024301 /nfs/dbraw/zinc/02/43/01/562024301.db2.gz CJLQQUNQAQXBSP-QCMPWGGGSA-N 0 0 618.772 2.319 1 0 KEAFRN Cc1ccc(NC(=O)Nc2ccc(C)c(N3C(=N)NC(=N)NC3(C)C)c2)cc1N1C(=N)NC(=N)NC1(C)C ZINC000029466746 562024452 /nfs/dbraw/zinc/02/44/52/562024452.db2.gz FIAHERHYWQMOPW-UHFFFAOYSA-N 0 0 518.630 2.318 1 0 KEAFRN COC(=O)[C@H](CCSC)N[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000029468287 562024957 /nfs/dbraw/zinc/02/49/57/562024957.db2.gz QKVMGILNMXGDPF-VHJOERAISA-N 0 0 525.520 2.387 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029469247 562025184 /nfs/dbraw/zinc/02/51/84/562025184.db2.gz YCBFSSFQXOZUOW-PKQHSRECSA-N 0 0 617.788 2.076 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000029470766 562025551 /nfs/dbraw/zinc/02/55/51/562025551.db2.gz CJLQQUNQAQXBSP-ZOSKBQBPSA-N 0 0 618.772 2.319 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C 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/nfs/dbraw/zinc/08/42/60/562084260.db2.gz CPDKIXHDLXEZFP-VEXUSMLFSA-N 0 0 531.675 2.086 1 0 KEAFRN CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000040918654 562084391 /nfs/dbraw/zinc/08/43/91/562084391.db2.gz SMDKXXQDRJRBEI-BJKOFHAPSA-N 0 0 531.675 2.230 1 0 KEAFRN COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](O)C(C)C)cc1 ZINC000040918846 562084402 /nfs/dbraw/zinc/08/44/02/562084402.db2.gz OHYHGWJQIDWTDP-GVAUOCQISA-N 0 0 506.665 2.447 1 0 KEAFRN CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)nc2c1=O ZINC000040935593 562084981 /nfs/dbraw/zinc/08/49/81/562084981.db2.gz PZBIUBHFZVPFEU-UHFFFAOYSA-N 0 0 522.631 2.305 1 0 KEAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H](NS(C)(=O)=O)C2 ZINC000040935839 562085106 /nfs/dbraw/zinc/08/51/06/562085106.db2.gz CHNRNPNPBWRGMO-WRWLIDTKSA-N 0 0 524.631 2.296 1 0 KEAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H](NS(C)(=O)=O)C2 ZINC000040935841 562085067 /nfs/dbraw/zinc/08/50/67/562085067.db2.gz CHNRNPNPBWRGMO-OXFYSEKESA-N 0 0 524.631 2.296 1 0 KEAFRN CN1C(=O)N(C[C@H](O)CN2CCN(C(=O)c3ccco3)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000040939147 562085674 /nfs/dbraw/zinc/08/56/74/562085674.db2.gz KWYODJWXFDDBHG-HSZRJFAPSA-N 0 0 502.571 2.236 1 0 KEAFRN CN1C(=O)N(C[C@@H](O)CN2CCN(C(=O)c3ccco3)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000040939149 562085636 /nfs/dbraw/zinc/08/56/36/562085636.db2.gz KWYODJWXFDDBHG-QHCPKHFHSA-N 0 0 502.571 2.236 1 0 KEAFRN CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCOc1ccc(C2N(O)C(C)(C)C(C)(C)[N+]2=O)cc1)C(=O)[O-] ZINC000040953452 562086310 /nfs/dbraw/zinc/08/63/10/562086310.db2.gz UFYYMLKXGIFEKM-SFHVURJKSA-N 0 0 522.599 2.459 1 0 KEAFRN CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1 ZINC000040954339 562086447 /nfs/dbraw/zinc/08/64/47/562086447.db2.gz DXQWUWTWIWAQPL-UHFFFAOYSA-N 0 0 510.609 2.384 1 0 KEAFRN CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c4c(ccc3Cl)OCO4)n2)cc(S(N)(=O)=O)c1 ZINC000040975344 562087188 /nfs/dbraw/zinc/08/71/88/562087188.db2.gz VBRHQHDVIDGQES-UHFFFAOYSA-N 0 0 512.957 2.365 1 0 KEAFRN CC(C)(C)CCN1C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCCCN21 ZINC000040976493 562087212 /nfs/dbraw/zinc/08/72/12/562087212.db2.gz BQPZAFXWOOYNCK-INIZCTEOSA-N 0 0 525.653 2.431 1 0 KEAFRN CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1 ZINC000042799573 562087885 /nfs/dbraw/zinc/08/78/85/562087885.db2.gz COVMDAYFLBAMRZ-UHFFFAOYSA-N 0 0 558.709 2.148 1 0 KEAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccccc1 ZINC000042803081 562087981 /nfs/dbraw/zinc/08/79/81/562087981.db2.gz ISUHYDNNFIRLMN-QKDODKLFSA-N 0 0 558.635 2.431 1 0 in-vivo KEAFRN CC(C)C(=O)OC[C@@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042803840 562088458 /nfs/dbraw/zinc/08/84/58/562088458.db2.gz ZQLAWIMMULOMMT-NMMJDCOOSA-N 0 0 616.608 2.439 1 0 KEAFRN CC(C)C(=O)OC[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042803846 562088423 /nfs/dbraw/zinc/08/84/23/562088423.db2.gz ZQLAWIMMULOMMT-HARJTCDQSA-N 0 0 616.608 2.439 1 0 KEAFRN CC(C)C(=O)OC[C@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042803855 562088488 /nfs/dbraw/zinc/08/84/88/562088488.db2.gz ZQLAWIMMULOMMT-YDXJQVKYSA-N 0 0 616.608 2.439 1 0 KEAFRN CC(C)(C)[C@H](NC(=O)NC(C)(C)C(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000042804278 562088742 /nfs/dbraw/zinc/08/87/42/562088742.db2.gz RBQFQIDRSWJIRR-IJELJUKBSA-N 0 0 625.767 2.045 1 0 KEAFRN CC(C)(C)[C@H](NC(=O)NC(C)(C)C(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000042804284 562088722 /nfs/dbraw/zinc/08/87/22/562088722.db2.gz RBQFQIDRSWJIRR-GPUWNAPISA-N 0 0 625.767 2.045 1 0 KEAFRN COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCOCCOC2)cc1 ZINC000042804306 562088706 /nfs/dbraw/zinc/08/87/06/562088706.db2.gz IMNORLPANFVGMK-URLMMPGGSA-N 0 0 624.753 2.446 1 0 KEAFRN CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1OC ZINC000042804478 562088849 /nfs/dbraw/zinc/08/88/49/562088849.db2.gz BGGIZHKHJBQRTI-HJKWRMQUSA-N 0 0 578.699 2.058 1 0 KEAFRN COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OCC[C@H]3C2)C[C@@H]2CCC(=O)N2)cc1 ZINC000042806059 562089393 /nfs/dbraw/zinc/08/93/93/562089393.db2.gz RPIALZPTIFOQGC-DENFLSRESA-N 0 0 601.722 2.230 1 0 KEAFRN CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2O)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000042806805 562089814 /nfs/dbraw/zinc/08/98/14/562089814.db2.gz ZHDZQXHOQVYYCG-OIRZSGMBSA-N 0 0 619.740 2.314 1 0 in-vivo KEAFRN CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000042807368 562090185 /nfs/dbraw/zinc/09/01/85/562090185.db2.gz QYWGBWCDPYJCGC-RUZYHRDJSA-N 0 0 564.734 2.174 1 0 in-vitro KEAFRN CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCC(C[NH3+])CC3)cc(-c3ccccc3)n2)CC1 ZINC000043023456 562645045 /nfs/dbraw/zinc/64/50/45/562645045.db2.gz TWOQQDMFPFLNQZ-DEOSSOPVSA-N 0 0 580.686 2.188 1 0 KEAFRN Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000043059815 562645153 /nfs/dbraw/zinc/64/51/53/562645153.db2.gz YYXALCJMKIYWGW-IZZNHLLZSA-N 0 0 538.670 2.066 1 0 KEAFRN C[C@H](Cc1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1)[C@@H](C)Cc1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1 ZINC000043062847 562645253 /nfs/dbraw/zinc/64/52/53/562645253.db2.gz KSGFASLUJBVGRS-IYBDPMFKSA-N 0 0 614.738 2.098 1 0 KEAFRN CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OC3CC[NH2+]CC3)cc(-c3ccccc3)n2)CC1 ZINC000043070153 562645497 /nfs/dbraw/zinc/64/54/97/562645497.db2.gz BGTOGBOAGNUQCF-QHCPKHFHSA-N 0 0 567.643 2.143 1 0 KEAFRN CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccccc2)c1N)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 ZINC000043073794 562645594 /nfs/dbraw/zinc/64/55/94/562645594.db2.gz SXGHVEFWCHWJJS-NRFANRHFSA-N 0 0 529.516 2.328 1 0 KEAFRN Nc1nc2c(ncn2COCCO[P@](=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1 ZINC000043074490 562645654 /nfs/dbraw/zinc/64/56/54/562645654.db2.gz DESPFOBOLFEBTB-DIPNUNPCSA-N 0 0 528.462 2.213 1 0 KEAFRN Nc1nc2c(ncn2COCCO[P@@](=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1 ZINC000043074493 562645637 /nfs/dbraw/zinc/64/56/37/562645637.db2.gz DESPFOBOLFEBTB-QNGWXLTQSA-N 0 0 528.462 2.213 1 0 KEAFRN CCn1c(=O)c2nc(-c3ccc(OCC(=O)NN4CCc5ccccc5C4)cc3)[nH]c2n(CCCOC)c1=O ZINC000043075338 562645651 /nfs/dbraw/zinc/64/56/51/562645651.db2.gz OWZKUWVVPFHDPB-UHFFFAOYSA-N 0 0 532.601 2.078 1 0 KEAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(F)c(OC)cc(OC)c2c(=O)[nH]1 ZINC000043077518 562645731 /nfs/dbraw/zinc/64/57/31/562645731.db2.gz GMFMTCBXXXBWTN-UHFFFAOYSA-N 0 0 506.556 2.081 1 0 KEAFRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000043078880 562645810 /nfs/dbraw/zinc/64/58/10/562645810.db2.gz BKYKXVXLKWXYKU-RRPNLBNLSA-N 0 0 553.681 2.492 1 0 KEAFRN CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1 ZINC000043101626 562645949 /nfs/dbraw/zinc/64/59/49/562645949.db2.gz LOTUNSOIIWVNBG-JUJUEEDWSA-N 0 0 532.626 2.401 1 0 KEAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)c(CC)c2[nH]1 ZINC000043120741 562646104 /nfs/dbraw/zinc/64/61/04/562646104.db2.gz MPLBAUPFTBFKCG-UHFFFAOYSA-N 0 0 502.593 2.202 1 0 KEAFRN CNC(=O)Nc1ccc(-c2nc3c(cnn3C3CCN(C(=O)N(C)C)CC3)c(N3CCOCC3)n2)cc1 ZINC000043120950 562646188 /nfs/dbraw/zinc/64/61/88/562646188.db2.gz VGMKYCYGESGMRO-UHFFFAOYSA-N 0 0 507.599 2.400 1 0 KEAFRN O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC(=O)NC2=O)CC1 ZINC000043129053 562646304 /nfs/dbraw/zinc/64/63/04/562646304.db2.gz UQVRWPYEWCIZTB-CZUORRHYSA-N 0 0 516.467 2.440 1 0 KEAFRN O=C([O-])[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c3ncnc4NCCc3ccc(-c4ccccc4)cc3)[C@H](O)[C@@H]2O)C[NH2+]1 ZINC000043131448 562646365 /nfs/dbraw/zinc/64/63/65/562646365.db2.gz IEFYFVPAOMYINX-OGFANMSHSA-N 0 0 576.679 2.315 1 0 KEAFRN CC1(C)CCc2c(c3c(nc2N2CCOCC2)oc2c3ncnc2N(CCO)CCN2CCOCC2)C1 ZINC000043152217 562646415 /nfs/dbraw/zinc/64/64/15/562646415.db2.gz JPPKVWKIBHEEGN-UHFFFAOYSA-N 0 0 510.639 2.253 1 0 KEAFRN CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc21 ZINC000043195683 562646749 /nfs/dbraw/zinc/64/67/49/562646749.db2.gz HLQPRWCCSQYRMC-KQRLOGNLSA-N 0 0 586.542 2.316 1 0 KEAFRN CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc21 ZINC000043195684 562646721 /nfs/dbraw/zinc/64/67/21/562646721.db2.gz HLQPRWCCSQYRMC-KTMFVZKLSA-N 0 0 586.542 2.316 1 0 KEAFRN O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCCC2 ZINC000043205684 562647036 /nfs/dbraw/zinc/64/70/36/562647036.db2.gz QTVGQVDAZZDRJQ-UHFFFAOYSA-N 0 0 505.259 2.465 1 0 KEAFRN COc1c2c(c3ccccc3n(CC(=O)c3ccccc3)c2=O)n(C)c1C(=O)NC1CCN(C(=O)CO)CC1 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COc1ccc(-n2c(C)nc3ccc(N[C@@H]4OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc3c2=O)cc1 ZINC000105531866 562825441 /nfs/dbraw/zinc/82/54/41/562825441.db2.gz FYWOHECYVXCGEJ-ROXDYWFKSA-N 0 0 539.541 2.266 1 0 KEAFRN O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(CN3CCOCC3)cc1-2)N1CCOCC1 ZINC000112940390 562825541 /nfs/dbraw/zinc/82/55/41/562825541.db2.gz RZHYTJLISGCGJL-UHFFFAOYSA-N 0 0 508.600 2.131 1 0 KEAFRN COC1CN(Cc2ccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)cc2)C1 ZINC000112940535 562825542 /nfs/dbraw/zinc/82/55/42/562825542.db2.gz NUBPXPBMWBORQH-UHFFFAOYSA-N 0 0 508.600 2.130 1 0 KEAFRN O=C(c1nn(-c2cccc(CN3CCOCC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112940562 562825540 /nfs/dbraw/zinc/82/55/40/562825540.db2.gz QOXIPHZCAHDSFO-UHFFFAOYSA-N 0 0 508.600 2.131 1 0 KEAFRN COC1CN(Cc2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)C1 ZINC000112940699 562825657 /nfs/dbraw/zinc/82/56/57/562825657.db2.gz YYLPYSXYKVBLBD-UHFFFAOYSA-N 0 0 508.600 2.130 1 0 KEAFRN Nc1ncc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)cn1 ZINC000112940702 562825618 /nfs/dbraw/zinc/82/56/18/562825618.db2.gz FRIALLQWNAAWOY-UHFFFAOYSA-N 0 0 502.556 2.338 1 0 KEAFRN O=C(c1nn(-c2cccc(C(=O)N3CCC[C@@H](CO)C3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112940842 562825644 /nfs/dbraw/zinc/82/56/44/562825644.db2.gz OFXFHEQZFBXSNC-LJQANCHMSA-N 0 0 550.637 2.144 1 0 KEAFRN O=C(c1nn(-c2cccc(C(=O)N3CCC[C@H](CO)C3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112940845 562825613 /nfs/dbraw/zinc/82/56/13/562825613.db2.gz OFXFHEQZFBXSNC-IBGZPJMESA-N 0 0 550.637 2.144 1 0 KEAFRN O=C(CC1CCOCC1)N1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 ZINC000112941361 562825747 /nfs/dbraw/zinc/82/57/47/562825747.db2.gz HRJNMMQECAFPDZ-FQEVSTJZSA-N 0 0 542.658 2.290 1 0 KEAFRN O=C(c1nn(-c2cccc(-c3cnn(CCN4CCOCC4)c3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941410 562825748 /nfs/dbraw/zinc/82/57/48/562825748.db2.gz OBQFGWRYNYWVEO-UHFFFAOYSA-N 0 0 588.690 2.495 1 0 KEAFRN CC1(C)CN(CCN2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CCO1 ZINC000112941527 562825763 /nfs/dbraw/zinc/82/57/63/562825763.db2.gz MKPRDFDJZIWWHV-NRFANRHFSA-N 0 0 557.717 2.058 1 0 KEAFRN CC(C)(C)OC(=O)N1CC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 ZINC000112941546 562825746 /nfs/dbraw/zinc/82/57/46/562825746.db2.gz NENGIQRQGJYQCB-INIZCTEOSA-N 0 0 502.593 2.492 1 0 KEAFRN CC(C)(C)OC(=O)N1CC[C@@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 ZINC000112941548 562825774 /nfs/dbraw/zinc/82/57/74/562825774.db2.gz NENGIQRQGJYQCB-MRXNPFEDSA-N 0 0 502.593 2.492 1 0 KEAFRN O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000112941647 562825811 /nfs/dbraw/zinc/82/58/11/562825811.db2.gz NFHSJYKXENYICE-UHFFFAOYSA-N 0 0 526.590 2.270 1 0 KEAFRN O=C(NC1CCOCC1)c1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1 ZINC000112942573 562825950 /nfs/dbraw/zinc/82/59/50/562825950.db2.gz FNEQXBKYVRKNPA-UHFFFAOYSA-N 0 0 536.610 2.208 1 0 KEAFRN O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112942600 562825898 /nfs/dbraw/zinc/82/58/98/562825898.db2.gz NFVBVBZCCSWOGV-UHFFFAOYSA-N 0 0 508.600 2.131 1 0 KEAFRN O=C(c1nn([C@H]2CCCN(CCN3CC(F)(F)C3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000112942734 562825932 /nfs/dbraw/zinc/82/59/32/562825932.db2.gz YWWOQYKAYFXXAB-KRWDZBQOSA-N 0 0 553.607 2.037 1 0 KEAFRN O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1ccc(F)cc1-2)N1CCOCC1 ZINC000112942888 562826016 /nfs/dbraw/zinc/82/60/16/562826016.db2.gz FGIYBUUMVRWJSZ-UHFFFAOYSA-N 0 0 526.590 2.270 1 0 KEAFRN COc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn([C@H]3CCCN([C@@H]4CCCOC4)C3)c1-2 ZINC000112942986 562826025 /nfs/dbraw/zinc/82/60/25/562826025.db2.gz NYRRAVJTVDFZLN-RBUKOAKNSA-N 0 0 530.647 2.134 1 0 KEAFRN COc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn([C@H]3CCCN([C@H]4CCCOC4)C3)c1-2 ZINC000112942989 562825998 /nfs/dbraw/zinc/82/59/98/562825998.db2.gz NYRRAVJTVDFZLN-OALUTQOASA-N 0 0 530.647 2.134 1 0 KEAFRN O=C(c1nn(-c2cccc(CN3CCC(O)CC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112943147 562826002 /nfs/dbraw/zinc/82/60/02/562826002.db2.gz SDVRDFFJYJZSJW-UHFFFAOYSA-N 0 0 522.627 2.256 1 0 KEAFRN O=C(Nc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1)N1CCOCC1 ZINC000112943236 562826004 /nfs/dbraw/zinc/82/60/04/562826004.db2.gz AJDRLJAXQGBOAM-UHFFFAOYSA-N 0 0 537.598 2.163 1 0 KEAFRN O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1cc(F)ccc1-2)N1CCOCC1 ZINC000112943241 562825983 /nfs/dbraw/zinc/82/59/83/562825983.db2.gz SYVHOZRIBZQVSX-UHFFFAOYSA-N 0 0 526.590 2.270 1 0 KEAFRN O=C(c1nn([C@H]2CCCN([C@@H]3CCCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000112943290 562826010 /nfs/dbraw/zinc/82/60/10/562826010.db2.gz WHLHMMULLULBDZ-ZWKOTPCHSA-N 0 0 518.611 2.265 1 0 KEAFRN O=C(c1nn([C@H]2CCCN([C@H]3CCCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000112943294 562825988 /nfs/dbraw/zinc/82/59/88/562825988.db2.gz WHLHMMULLULBDZ-ROUUACIJSA-N 0 0 518.611 2.265 1 0 KEAFRN O=C(c1ccoc1)N1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 ZINC000112943333 562826082 /nfs/dbraw/zinc/82/60/82/562826082.db2.gz RJPQDGBWPPNUQX-SFHVURJKSA-N 0 0 510.572 2.380 1 0 KEAFRN CN(C)Cc1noc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)n1 ZINC000112943390 562826092 /nfs/dbraw/zinc/82/60/92/562826092.db2.gz QAHMBUBBSSZBFB-UHFFFAOYSA-N 0 0 534.598 2.411 1 0 KEAFRN O=C(c1nn([C@@H]2CCCN(CCN3CC(F)(F)C3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000112943406 562826095 /nfs/dbraw/zinc/82/60/95/562826095.db2.gz YWWOQYKAYFXXAB-QGZVFWFLSA-N 0 0 553.607 2.037 1 0 KEAFRN COCc1noc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)n1 ZINC000112943624 562826042 /nfs/dbraw/zinc/82/60/42/562826042.db2.gz ZLOPVZGPXVHKFD-UHFFFAOYSA-N 0 0 521.555 2.495 1 0 KEAFRN Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCN(C)CC4)CC3)cc2)CC1 ZINC000112968868 562826070 /nfs/dbraw/zinc/82/60/70/562826070.db2.gz OAUPRNHAMRWWOG-UHFFFAOYSA-N 0 0 521.666 2.005 1 0 KEAFRN Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(N3CC[C@H](N4CCOCC4)C3)cc2)C1 ZINC000113089154 562826115 /nfs/dbraw/zinc/82/61/15/562826115.db2.gz JLSOZRKZWXLDGT-BKMJKUGQSA-N 0 0 520.609 2.470 1 0 KEAFRN CC(=O)N1CCN(CCOc2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1 ZINC000113089621 562826169 /nfs/dbraw/zinc/82/61/69/562826169.db2.gz IYLXIHBHDUGMMF-AREMUKBSSA-N 0 0 536.608 2.102 1 0 KEAFRN Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(N3CC[C@@H](N4CCOCC4)C3)cc2)C1 ZINC000113091247 562826235 /nfs/dbraw/zinc/82/62/35/562826235.db2.gz JLSOZRKZWXLDGT-ATIYNZHBSA-N 0 0 520.609 2.470 1 0 KEAFRN COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F ZINC000113150887 562826225 /nfs/dbraw/zinc/82/62/25/562826225.db2.gz PHLGAGBCMFTLBF-QGZVFWFLSA-N 0 0 571.561 2.119 1 0 KEAFRN Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc(Cl)nc2)n1 ZINC000113153095 562826265 /nfs/dbraw/zinc/82/62/65/562826265.db2.gz RIBTTZZBHGXLCZ-ZDUSSCGKSA-N 0 0 504.020 2.082 1 0 KEAFRN COc1cc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cnc1Cl ZINC000113154881 562826270 /nfs/dbraw/zinc/82/62/70/562826270.db2.gz YRJKEIKWUAASHL-ZDUSSCGKSA-N 0 0 534.046 2.091 1 0 KEAFRN COc1cc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cnc1Cl ZINC000113156444 562826250 /nfs/dbraw/zinc/82/62/50/562826250.db2.gz OGHNBXFEDHZOJG-CYBMUJFWSA-N 0 0 534.046 2.263 1 0 KEAFRN COc1ccc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 ZINC000113157102 562826285 /nfs/dbraw/zinc/82/62/85/562826285.db2.gz VWOOKQFDWZZBQH-GOSISDBHSA-N 0 0 553.571 2.152 1 0 KEAFRN COc1ccc(Nc2ncc([C@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 ZINC000113157106 562826251 /nfs/dbraw/zinc/82/62/51/562826251.db2.gz VWOOKQFDWZZBQH-SFHVURJKSA-N 0 0 553.571 2.152 1 0 KEAFRN COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F ZINC000113157377 562826281 /nfs/dbraw/zinc/82/62/81/562826281.db2.gz DEOAURREWPEMDY-CQSZACIVSA-N 0 0 516.603 2.354 1 0 KEAFRN Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3scnc3c2)n1 ZINC000113234181 562826358 /nfs/dbraw/zinc/82/63/58/562826358.db2.gz CLAIFHXFEFSIMY-UHFFFAOYSA-N 0 0 511.637 2.255 1 0 KEAFRN Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1 ZINC000113235945 562826369 /nfs/dbraw/zinc/82/63/69/562826369.db2.gz VQWHKFNVZDWEMD-CYBMUJFWSA-N 0 0 504.020 2.254 1 0 KEAFRN Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 ZINC000113238642 562826354 /nfs/dbraw/zinc/82/63/54/562826354.db2.gz ZTTNCSHFSRNEAI-GFCCVEGCSA-N 0 0 520.019 2.381 1 0 KEAFRN Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 ZINC000113238643 562826365 /nfs/dbraw/zinc/82/63/65/562826365.db2.gz ZTTNCSHFSRNEAI-LBPRGKRZSA-N 0 0 520.019 2.381 1 0 KEAFRN COc1ccc(Nc2ncc([C@@H](O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2-c2nc(C)nc(N)n2)cn1 ZINC000113238650 562826364 /nfs/dbraw/zinc/82/63/64/562826364.db2.gz BQIOEDLTIQWUAZ-NRFANRHFSA-N 0 0 522.591 2.303 1 0 KEAFRN COc1ccc(Nc2ncc([C@H](O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2-c2nc(C)nc(N)n2)cn1 ZINC000113238651 562826359 /nfs/dbraw/zinc/82/63/59/562826359.db2.gz BQIOEDLTIQWUAZ-OAQYLSRUSA-N 0 0 522.591 2.303 1 0 KEAFRN Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3ccncc3c2)n1 ZINC000113239024 562826367 /nfs/dbraw/zinc/82/63/67/562826367.db2.gz XRRJBFAGQZBOGC-UHFFFAOYSA-N 0 0 505.608 2.193 1 0 KEAFRN Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3ncsc3c2)n1 ZINC000113239373 562826335 /nfs/dbraw/zinc/82/63/35/562826335.db2.gz IRWZNMIJVWVEAJ-UHFFFAOYSA-N 0 0 511.637 2.255 1 0 KEAFRN COc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cc1F ZINC000113241394 562826380 /nfs/dbraw/zinc/82/63/80/562826380.db2.gz SIDJPDFBZIMIRM-CQSZACIVSA-N 0 0 510.578 2.471 1 0 KEAFRN COc1ncc(Nc2ncc([C@H](C)N3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cc1F ZINC000113241395 562826394 /nfs/dbraw/zinc/82/63/94/562826394.db2.gz SIDJPDFBZIMIRM-AWEZNQCLSA-N 0 0 510.578 2.471 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnn(C)c5)C4)c3C2)cc1C(F)(F)F ZINC000113567527 562826610 /nfs/dbraw/zinc/82/66/10/562826610.db2.gz DHDIBUUKHMDGSQ-INIZCTEOSA-N 0 0 503.485 2.489 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113567925 562826637 /nfs/dbraw/zinc/82/66/37/562826637.db2.gz GKFVFXNZRIBRJO-KRWDZBQOSA-N 0 0 522.528 2.492 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113568463 562826653 /nfs/dbraw/zinc/82/66/53/562826653.db2.gz UEZREULMQXINQK-SFHVURJKSA-N 0 0 549.554 2.199 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cn(C)cn5)C4)c3C2)cc1C(F)(F)F ZINC000113568776 562826661 /nfs/dbraw/zinc/82/66/61/562826661.db2.gz MGDCUPFLXOXUIR-HNNXBMFYSA-N 0 0 503.485 2.489 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113568877 562826649 /nfs/dbraw/zinc/82/66/49/562826649.db2.gz OCABLXUURHAIRP-KRWDZBQOSA-N 0 0 521.544 2.282 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5nnc(C)o5)C4)c3C2)cc1C(F)(F)F ZINC000113569287 562826644 /nfs/dbraw/zinc/82/66/44/562826644.db2.gz IPSNNDPZVRHORI-AWEZNQCLSA-N 0 0 505.457 2.447 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccnn5C)C4)c3C2)cc1C(F)(F)F ZINC000113569755 562826662 /nfs/dbraw/zinc/82/66/62/562826662.db2.gz NUDZNSYHOZIFNQ-HNNXBMFYSA-N 0 0 503.485 2.489 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cncn5C)C4)c3C2)cc1C(F)(F)F ZINC000113749908 562826727 /nfs/dbraw/zinc/82/67/27/562826727.db2.gz MDQXBFMGRSPDQB-HNNXBMFYSA-N 0 0 503.485 2.489 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCOCC5)C4)c3C2)cc1C(F)(F)F ZINC000113752181 562826730 /nfs/dbraw/zinc/82/67/30/562826730.db2.gz WDCQDTYYOIDZLC-INIZCTEOSA-N 0 0 508.501 2.367 1 0 KEAFRN COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCS(=O)(=O)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113809085 562826743 /nfs/dbraw/zinc/82/67/43/562826743.db2.gz HLUDFEHQFBEURX-KRWDZBQOSA-N 0 0 555.579 2.266 1 0 KEAFRN CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1 ZINC000114299781 562827921 /nfs/dbraw/zinc/82/79/21/562827921.db2.gz YUHNXUAATAMVKD-PZJWPPBQSA-N 0 0 513.917 2.352 1 0 in-vitro KEAFRN COc1ccc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cn1 ZINC000114515281 562828245 /nfs/dbraw/zinc/82/82/45/562828245.db2.gz WXJHQJVEUDYPFR-UHFFFAOYSA-N 0 0 503.571 2.028 1 0 KEAFRN COc1ncc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F ZINC000114522777 562828307 /nfs/dbraw/zinc/82/83/07/562828307.db2.gz DSSCANDYWLGILC-UHFFFAOYSA-N 0 0 521.561 2.167 1 0 KEAFRN O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl ZINC000114684913 562828380 /nfs/dbraw/zinc/82/83/80/562828380.db2.gz BMGADORKBYLQMZ-KRWDZBQOSA-N 0 0 501.881 2.205 1 0 KEAFRN Cc1cnc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)cn1 ZINC000114685202 562828362 /nfs/dbraw/zinc/82/83/62/562828362.db2.gz CWLOTRFEEPFEKP-KRWDZBQOSA-N 0 0 515.361 2.283 1 0 KEAFRN CCNC(=O)c1nn2c(nn(CC(=O)c3cc(OCCCO)c(OC)c(C(C)(C)C)c3)c2=NC)c(C)c1C ZINC000115498473 562828954 /nfs/dbraw/zinc/82/89/54/562828954.db2.gz QXOXMJIPKBATPM-BYCLXTJYSA-N 0 0 526.638 2.378 1 0 KEAFRN Cn1cnc2cc(-c3ccc(NC4CCN(C)CC4)c(S(C)(=O)=O)c3)nc(N[C@@H]3CCOC3)c2c1=O ZINC000115624079 562829007 /nfs/dbraw/zinc/82/90/07/562829007.db2.gz ZYHWJEJPGVHKID-GOSISDBHSA-N 0 0 512.636 2.106 1 0 KEAFRN COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000115986001 562829108 /nfs/dbraw/zinc/82/91/08/562829108.db2.gz ADLXAUUKZGQFIO-JQHSSLGASA-N 0 0 532.609 2.117 1 0 KEAFRN C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)(F)C(F)(F)F)c1 ZINC000116098488 562829276 /nfs/dbraw/zinc/82/92/76/562829276.db2.gz TXRPPHBJQSKQSA-CYBMUJFWSA-N 0 0 515.457 2.158 1 0 KEAFRN C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC(F)(F)C(F)(F)F)c1 ZINC000116100046 562829240 /nfs/dbraw/zinc/82/92/40/562829240.db2.gz DIXIVHSFIQMSGG-GFCCVEGCSA-N 0 0 501.430 2.115 1 0 KEAFRN Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cc(I)ccc4-n4nccn4)C[C@@H]3C2)n1 ZINC000116822446 562829547 /nfs/dbraw/zinc/82/95/47/562829547.db2.gz DEFPBWCODFLOQK-IYBDPMFKSA-N 0 0 515.359 2.487 1 0 KEAFRN Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(I)ccc4-n4nccn4)C[C@@H]3C2)n1 ZINC000116822448 562829562 /nfs/dbraw/zinc/82/95/62/562829562.db2.gz DEFPBWCODFLOQK-HZPDHXFCSA-N 0 0 515.359 2.487 1 0 KEAFRN Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cc(I)ccc4-n4nccn4)C[C@H]3C2)n1 ZINC000116822450 562829557 /nfs/dbraw/zinc/82/95/57/562829557.db2.gz DEFPBWCODFLOQK-HOTGVXAUSA-N 0 0 515.359 2.487 1 0 KEAFRN CN(C)C(=O)c1cnc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)nc1C(F)(F)F ZINC000116823661 562829548 /nfs/dbraw/zinc/82/95/48/562829548.db2.gz CIVMONDHQUDUQU-OKILXGFUSA-N 0 0 518.475 2.125 1 0 KEAFRN CN(C)C(=O)c1cnc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)nc1C(F)(F)F ZINC000116823663 562829541 /nfs/dbraw/zinc/82/95/41/562829541.db2.gz CIVMONDHQUDUQU-ZIAGYGMSSA-N 0 0 518.475 2.125 1 0 KEAFRN CN(C)C(=O)c1cnc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc1C(F)(F)F ZINC000116823665 562829575 /nfs/dbraw/zinc/82/95/75/562829575.db2.gz CIVMONDHQUDUQU-KBPBESRZSA-N 0 0 518.475 2.125 1 0 KEAFRN CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc32)c1 ZINC000117167317 562829680 /nfs/dbraw/zinc/82/96/80/562829680.db2.gz QYAZLRALCQRFSU-UHFFFAOYSA-N 0 0 500.625 2.449 1 0 KEAFRN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@H]2OCO[C@H]2C1)S(=O)(=O)c1ccc(CO)cc1 ZINC000117173334 562829703 /nfs/dbraw/zinc/82/97/03/562829703.db2.gz SAFXEJDRTKACGP-ZNJORYLTSA-N 0 0 562.685 2.428 1 0 KEAFRN CN(C)C(=O)c1cc2cnc(Nc3ccc(CN4CCN(S(C)(=O)=O)CC4)cn3)nc2n1C1CCCC1 ZINC000117731886 562829836 /nfs/dbraw/zinc/82/98/36/562829836.db2.gz SZHKXDLTILZAHO-UHFFFAOYSA-N 0 0 526.667 2.464 1 0 KEAFRN CCOC(=O)CNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 ZINC000118524240 562830333 /nfs/dbraw/zinc/83/03/33/562830333.db2.gz DJVUDJLLVKRPGD-UHFFFAOYSA-N 0 0 507.012 2.486 1 0 KEAFRN 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MVCMTYMKGYVKCA-YWSKSKHZSA-N 0 0 552.705 2.065 1 0 KEAFRN C[C@@H]1O[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118936834 571845122 /nfs/dbraw/zinc/84/51/22/571845122.db2.gz QREPIJRHFLRVPB-PBAWRTMASA-N 0 0 518.647 2.376 1 0 endogenous,in-man KEAFRN C[C@H]1O[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118936835 571845004 /nfs/dbraw/zinc/84/50/04/571845004.db2.gz QREPIJRHFLRVPB-DNBMTIAVSA-N 0 0 518.647 2.376 1 0 endogenous,in-man KEAFRN C[C@@H]1O[C@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118936836 571845052 /nfs/dbraw/zinc/84/50/52/571845052.db2.gz QREPIJRHFLRVPB-QRGMWEQISA-N 0 0 518.647 2.376 1 0 endogenous,in-man KEAFRN C[C@H]1O[C@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118936837 571845131 /nfs/dbraw/zinc/84/51/31/571845131.db2.gz QREPIJRHFLRVPB-KDRXPQERSA-N 0 0 518.647 2.376 1 0 endogenous,in-man KEAFRN CCCCC[N@H+](C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000136283505 562831138 /nfs/dbraw/zinc/83/11/38/562831138.db2.gz YNRQFMSSDVQNGQ-ICSRJNTNSA-N 0 0 561.684 2.446 1 0 KEAFRN CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(C[NH+]3CCCCC3)nc(-c3ccccc3)n2)CC1 ZINC000136560656 562831210 /nfs/dbraw/zinc/83/12/10/562831210.db2.gz FNBFXKGKTXQZFN-QHCPKHFHSA-N 0 0 566.659 2.393 1 0 KEAFRN COc1ccc(-n2c(C)nc3ccc(N[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3c2=O)cc1 ZINC000137122751 562831357 /nfs/dbraw/zinc/83/13/57/562831357.db2.gz RQKBJGKYFGKYMS-JYJZCUDQSA-N 0 0 611.604 2.198 1 0 KEAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(Br)c1 ZINC000137202364 562831359 /nfs/dbraw/zinc/83/13/59/562831359.db2.gz YJPIIRBZUGBDKT-NQXQZCDUSA-N 0 0 544.295 2.416 1 0 KEAFRN 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CCCOc1cc(-c2ccccc2)ccc1CNc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144527120 562836372 /nfs/dbraw/zinc/83/63/72/562836372.db2.gz NGZYXSJOIUTFKJ-PTGPVQHPSA-N 0 0 506.563 2.088 1 0 KEAFRN CC(C)Oc1cc(CNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000144527306 562836346 /nfs/dbraw/zinc/83/63/46/562836346.db2.gz HSIMALJPTPODBC-PTGPVQHPSA-N 0 0 506.563 2.086 1 0 KEAFRN COCC(=O)NCc1cccc(-c2ccc3c(n2)nc(N2CCOC[C@@H]2C)nc3N2CCOC[C@@H]2C)c1 ZINC000144656646 562836556 /nfs/dbraw/zinc/83/65/56/562836556.db2.gz KOTOQGIWZUTMHO-OALUTQOASA-N 0 0 506.607 2.405 1 0 KEAFRN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OCO[C@H]2C1)S(=O)(=O)c1ccc(CO)cc1 ZINC000144789557 562836664 /nfs/dbraw/zinc/83/66/64/562836664.db2.gz SAFXEJDRTKACGP-KFRGZICISA-N 0 0 562.685 2.428 1 0 KEAFRN CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(O[C@@H]6COC[C@@H]6O)ccn5)n4)ccc3[nH]2)CC1 ZINC000145292808 562837022 /nfs/dbraw/zinc/83/70/22/562837022.db2.gz GSBANTOREZFCJP-LOSJGSFVSA-N 0 0 515.574 2.290 1 0 KEAFRN CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(O[C@H]6COC[C@@H]6O)ccn5)n4)ccc3[nH]2)CC1 ZINC000145293010 562837007 /nfs/dbraw/zinc/83/70/07/562837007.db2.gz GSBANTOREZFCJP-DQEYMECFSA-N 0 0 515.574 2.290 1 0 KEAFRN CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(O[C@@H]6COC[C@H]6O)ccn5)n4)ccc3[nH]2)CC1 ZINC000145293218 562837036 /nfs/dbraw/zinc/83/70/36/562837036.db2.gz GSBANTOREZFCJP-JWQCQUIFSA-N 0 0 515.574 2.290 1 0 KEAFRN CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(O[C@H]6COC[C@H]6O)ccn5)n4)ccc3[nH]2)CC1 ZINC000145293432 562836986 /nfs/dbraw/zinc/83/69/86/562836986.db2.gz GSBANTOREZFCJP-RPBOFIJWSA-N 0 0 515.574 2.290 1 0 KEAFRN CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC[C@@H](O)CN6CCOCC6)ccn5)n4)ccc3[nH]2)CC1 ZINC000145298039 562837019 /nfs/dbraw/zinc/83/70/19/562837019.db2.gz RZHHVQJDOVRYCL-QHCPKHFHSA-N 0 0 572.670 2.223 1 0 KEAFRN CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC[C@H](O)CN6CCOCC6)ccn5)n4)ccc3[nH]2)CC1 ZINC000145298246 562836992 /nfs/dbraw/zinc/83/69/92/562836992.db2.gz RZHHVQJDOVRYCL-HSZRJFAPSA-N 0 0 572.670 2.223 1 0 KEAFRN C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000145683856 562837468 /nfs/dbraw/zinc/83/74/68/562837468.db2.gz JLXMYAJFQIXAQU-QNJSMHKSSA-N 0 0 563.542 2.426 1 0 KEAFRN C[C@@H]1CN2c3c(cc4c(onc4N4C(=O)OC[C@@H]4CCCF)c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000145784253 562837602 /nfs/dbraw/zinc/83/76/02/562837602.db2.gz DTXNDWZPPUGHLG-KACXOKKCSA-N 0 0 549.943 2.447 1 0 KEAFRN C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000145788512 562837609 /nfs/dbraw/zinc/83/76/09/562837609.db2.gz JLXMYAJFQIXAQU-CBOLQGMNSA-N 0 0 563.542 2.426 1 0 KEAFRN CN(c1ncccc1CNc1cccn2nc(Nc3cccc(S(C)(=O)=O)c3)nc12)S(C)(=O)=O ZINC000146949811 562838917 /nfs/dbraw/zinc/83/89/17/562838917.db2.gz IIOMGDJIOCWANC-UHFFFAOYSA-N 0 0 501.594 2.279 1 0 KEAFRN CNC(=O)[C@@H]1CCCN1c1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(OC)n1 ZINC000147488134 562839391 /nfs/dbraw/zinc/83/93/91/562839391.db2.gz VXZYDTWAWCETNV-QRQLOZEOSA-N 0 0 546.636 2.378 1 0 KEAFRN COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147496010 562839413 /nfs/dbraw/zinc/83/94/13/562839413.db2.gz ADLXAUUKZGQFIO-NXHRZFHOSA-N 0 0 532.609 2.117 1 0 KEAFRN COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147496210 562839421 /nfs/dbraw/zinc/83/94/21/562839421.db2.gz ADLXAUUKZGQFIO-NJAFHUGGSA-N 0 0 532.609 2.117 1 0 KEAFRN CN(C)c1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147497819 562839439 /nfs/dbraw/zinc/83/94/39/562839439.db2.gz UVWCIQDKSYVODO-QRQLOZEOSA-N 0 0 545.652 2.175 1 0 KEAFRN CN(C)c1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147498036 562839452 /nfs/dbraw/zinc/83/94/52/562839452.db2.gz UVWCIQDKSYVODO-NEWSRXKRSA-N 0 0 545.652 2.175 1 0 KEAFRN C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1 ZINC000147590395 562839495 /nfs/dbraw/zinc/83/94/95/562839495.db2.gz IUFFUJSXZMPACZ-INIZCTEOSA-N 0 0 501.609 2.049 1 0 KEAFRN CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(N)=O)c(C(F)(F)F)n1 ZINC000147627775 562839471 /nfs/dbraw/zinc/83/94/71/562839471.db2.gz XZVKGPBWXMHCFG-INIZCTEOSA-N 0 0 512.514 2.057 1 0 KEAFRN CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(N)=O)c(C(F)(F)F)n1 ZINC000147703538 562839520 /nfs/dbraw/zinc/83/95/20/562839520.db2.gz XZVKGPBWXMHCFG-MRXNPFEDSA-N 0 0 512.514 2.057 1 0 KEAFRN CNC(=O)c1cnc(N2CCn3c4cc(S(C)(=O)=O)c(CO)cc4nc3[C@H]2C(C)C)nc1C(F)(F)F ZINC000147727417 562839519 /nfs/dbraw/zinc/83/95/19/562839519.db2.gz NXCDNSRNJQVGLH-QGZVFWFLSA-N 0 0 526.541 2.318 1 0 KEAFRN CNC(=O)c1cnc(N2CCn3c4cc(S(C)(=O)=O)c(CO)cc4nc3[C@@H]2C(C)C)nc1C(F)(F)F ZINC000147783907 562839662 /nfs/dbraw/zinc/83/96/62/562839662.db2.gz NXCDNSRNJQVGLH-KRWDZBQOSA-N 0 0 526.541 2.318 1 0 KEAFRN NC(=O)n1cc(NC(=O)N2C[C@](O)(CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 ZINC000147811604 562839660 /nfs/dbraw/zinc/83/96/60/562839660.db2.gz YGDLKCDJYPVIPK-MBSDFSHPSA-N 0 0 503.918 2.007 1 0 KEAFRN COC(=O)COc1ccc2c(C(N)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1 ZINC000147913676 562839772 /nfs/dbraw/zinc/83/97/72/562839772.db2.gz XOKPSHJDYKYWJE-VFNWGFHPSA-N 0 0 562.957 2.340 1 0 KEAFRN NC(=O)n1cc(CC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCO)ccc21 ZINC000148057283 562840064 /nfs/dbraw/zinc/84/00/64/562840064.db2.gz KQAXVOZEQUKJHR-QHCPKHFHSA-N 0 0 534.997 2.492 1 0 KEAFRN NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cnccc21 ZINC000148058884 562840073 /nfs/dbraw/zinc/84/00/73/562840073.db2.gz HKXGVDXYNRGFRT-HONMWMINSA-N 0 0 506.416 2.196 1 0 KEAFRN NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCO)ccc12 ZINC000148095638 562840223 /nfs/dbraw/zinc/84/02/23/562840223.db2.gz RCRDEXKEZLHVCP-VFNWGFHPSA-N 0 0 534.947 2.159 1 0 KEAFRN NC(=O)c1cn(CC(=O)N2C[C@@](F)(CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 ZINC000148114683 562840269 /nfs/dbraw/zinc/84/02/69/562840269.db2.gz HTYCRKZEJMWWFB-YADARESESA-N 0 0 504.921 2.151 1 0 KEAFRN NC(=O)n1cc(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCO)ccc21 ZINC000148172479 562840420 /nfs/dbraw/zinc/84/04/20/562840420.db2.gz ZSNDJBORYCDXJP-KFSOKAEPSA-N 0 0 528.968 2.438 1 0 KEAFRN CN(c1ncccc1CNc1cccn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc12)S(C)(=O)=O ZINC000148231830 562840628 /nfs/dbraw/zinc/84/06/28/562840628.db2.gz VBMFQCUNBFXLPF-UHFFFAOYSA-N 0 0 501.594 2.279 1 0 KEAFRN NC(=O)n1cc(NC(=O)N2C[C@@](O)(CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 ZINC000148253697 562840744 /nfs/dbraw/zinc/84/07/44/562840744.db2.gz YGDLKCDJYPVIPK-FDDCHVKYSA-N 0 0 503.918 2.007 1 0 KEAFRN CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)OC(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000148749033 562841753 /nfs/dbraw/zinc/84/17/53/562841753.db2.gz QRSOHXRHLMGTSV-AABGKKOBSA-N 0 0 535.663 2.198 1 0 KEAFRN Cc1c2c(ccc1[C@H]1CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS1)C(=O)OC2 ZINC000148953423 562842004 /nfs/dbraw/zinc/84/20/04/562842004.db2.gz NNNUGBUDVVUHRD-GEQKSPFYSA-N 0 0 517.615 2.067 1 0 KEAFRN Cc1c2c(ccc1[C@H]1CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS1)C(=O)OC2 ZINC000148953648 562841986 /nfs/dbraw/zinc/84/19/86/562841986.db2.gz NNNUGBUDVVUHRD-WCAVRKLYSA-N 0 0 517.615 2.067 1 0 KEAFRN O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1CN([C@H]2CC[C@H](N3C(=O)CCC3=O)CC2)C1 ZINC000149180285 562842400 /nfs/dbraw/zinc/84/24/00/562842400.db2.gz PULWFQZEEUNTEU-CALCHBBNSA-N 0 0 504.513 2.321 1 0 KEAFRN CN([C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc43)C2)CC1)S(C)(=O)=O ZINC000149225620 562842504 /nfs/dbraw/zinc/84/25/04/562842504.db2.gz KBGGHCSIHRQACX-CALCHBBNSA-N 0 0 514.574 2.064 1 0 KEAFRN CC(CO)(CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(F)c3)s2)s1 ZINC000149457855 562842672 /nfs/dbraw/zinc/84/26/72/562842672.db2.gz RLXVREQCAQMACE-UHFFFAOYSA-N 0 0 508.601 2.205 1 0 KEAFRN CCc1nc2c(nc1NC(=O)c1ccccc1)c(OCC(F)(F)F)c(C(=O)NC1CCN(C(=O)CO)CC1)n2C ZINC000150034678 562842846 /nfs/dbraw/zinc/84/28/46/562842846.db2.gz IIJHSZUVVXDGCB-UHFFFAOYSA-N 0 0 562.549 2.437 1 0 KEAFRN COC(=O)COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O ZINC000150106566 562842842 /nfs/dbraw/zinc/84/28/42/562842842.db2.gz WHVPDANJNBEFKC-CQSZACIVSA-N 0 0 515.371 2.051 1 0 KEAFRN COC(=O)COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O ZINC000150106699 562842873 /nfs/dbraw/zinc/84/28/73/562842873.db2.gz WHVPDANJNBEFKC-AWEZNQCLSA-N 0 0 515.371 2.051 1 0 KEAFRN [NH3+][C@H](Cc1ccc(Oc2cc(C[C@@H]([NH3+])C(=O)[O-])cc(-c3cc(C[C@@H]([NH3+])C(=O)[O-])cc(Oc4ccc(C[C@H]([NH3+])C(=O)[O-])cc4)c3O)c2O)cc1)C(=O)[O-] ZINC000150351413 574048987 /nfs/dbraw/zinc/04/89/87/574048987.db2.gz AEABCQUPKOOFQW-JUDWXZBOSA-N 0 0 718.716 2.167 1 0 endogenous,in-man KEAFRN [NH3+][C@H](Cc1ccc(Oc2cc(C[C@@H]([NH3+])C(=O)[O-])cc(-c3cc(C[C@@H]([NH3+])C(=O)[O-])cc(Oc4ccc(C[C@@H]([NH3+])C(=O)[O-])cc4)c3O)c2O)cc1)C(=O)[O-] ZINC000150351416 574048996 /nfs/dbraw/zinc/04/89/96/574048996.db2.gz AEABCQUPKOOFQW-BIYDSLDMSA-N 0 0 718.716 2.167 1 0 endogenous,in-man KEAFRN [NH3+][C@H](Cc1ccc(Oc2cc(C[C@@H]([NH3+])C(=O)[O-])cc(-c3cc(C[C@H]([NH3+])C(=O)[O-])cc(Oc4ccc(C[C@H]([NH3+])C(=O)[O-])cc4)c3O)c2O)cc1)C(=O)[O-] ZINC000150351417 574048994 /nfs/dbraw/zinc/04/89/94/574048994.db2.gz AEABCQUPKOOFQW-KMKVIZFGSA-N 0 0 718.716 2.167 1 0 endogenous,in-man KEAFRN [NH3+][C@H](Cc1ccc(Oc2cc(C[C@@H]([NH3+])C(=O)[O-])cc(-c3cc(C[C@H]([NH3+])C(=O)[O-])cc(Oc4ccc(C[C@@H]([NH3+])C(=O)[O-])cc4)c3O)c2O)cc1)C(=O)[O-] ZINC000150351419 574048984 /nfs/dbraw/zinc/04/89/84/574048984.db2.gz AEABCQUPKOOFQW-HPQIJTKRSA-N 0 0 718.716 2.167 1 0 endogenous,in-man KEAFRN CCC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(=O)CC)O[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]2OC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC ZINC000150351465 574048999 /nfs/dbraw/zinc/04/89/99/574048999.db2.gz DQEFEBPAPFSJLV-PMKMZIKCSA-N 0 0 790.809 2.290 1 0 endogenous,in-man KEAFRN CCC(=O)OC[C@H]1O[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1O[C@@H]1O[C@@H](COC(=O)CC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC ZINC000150351466 574048993 /nfs/dbraw/zinc/04/89/93/574048993.db2.gz DQEFEBPAPFSJLV-BVVNUWPFSA-N 0 0 790.809 2.290 1 0 endogenous,in-man KEAFRN CCC(=O)OC[C@@H]1O[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1O[C@@H]1O[C@@H](COC(=O)CC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC ZINC000150351467 574048995 /nfs/dbraw/zinc/04/89/95/574048995.db2.gz DQEFEBPAPFSJLV-DOIHSRLUSA-N 0 0 790.809 2.290 1 0 endogenous,in-man KEAFRN CCC(=O)OC[C@H]1O[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1O[C@@H]1O[C@@H](COC(=O)CC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC ZINC000150351471 574048992 /nfs/dbraw/zinc/04/89/92/574048992.db2.gz DQEFEBPAPFSJLV-MDYODUDQSA-N 0 0 790.809 2.290 1 0 endogenous,in-man KEAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cn(C[C@@H]2N3C(=O)C(Br)(Br)[C@H]3SC2(C)C)nn1)C(C)C ZINC000150523117 562843591 /nfs/dbraw/zinc/84/35/91/562843591.db2.gz NMSNRPPHGASPKM-ZEMPLXOASA-N 0 0 700.454 2.481 1 0 KEAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1cn(C[C@@H]2N3C(=O)C(Br)(Br)[C@H]3SC2(C)C)nn1 ZINC000150523120 562843597 /nfs/dbraw/zinc/84/35/97/562843597.db2.gz GGRAFVSOEAKZAQ-ZEMPLXOASA-N 0 0 698.438 2.332 1 0 KEAFRN COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCC(=O)CCNC(=O)C1=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)C1)=NO2 ZINC000150534496 562843895 /nfs/dbraw/zinc/84/38/95/562843895.db2.gz LPBNXOLVSVGFDX-CDPNLFKUSA-N 0 0 832.091 2.021 1 0 KEAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OC[C@@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O ZINC000150534671 562843899 /nfs/dbraw/zinc/84/38/99/562843899.db2.gz IEYBVWBXMQBTAO-UJPMWDSZSA-N 0 0 702.846 2.004 1 0 KEAFRN COCCN/C=C1\C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21 ZINC000150542109 562844224 /nfs/dbraw/zinc/84/42/24/562844224.db2.gz NAVZTMYXXSSKEN-KNULWNILSA-N 0 0 672.801 2.322 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)CNC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1)C(=O)NCC(=O)N[C@H](C(=O)OC)[C@@H](C)O ZINC000150543544 562844296 /nfs/dbraw/zinc/84/42/96/562844296.db2.gz DHHXAZDVIVVTKW-PBJBFMGUSA-N 0 0 860.488 2.471 1 0 KEAFRN CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(NC(C)(C)C(=O)OC2CCCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O ZINC000150570056 562845064 /nfs/dbraw/zinc/84/50/64/562845064.db2.gz RKPHFXUYWUVGKY-LPOMPQMTSA-N 0 0 747.168 2.029 1 0 KEAFRN CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000150576051 562845313 /nfs/dbraw/zinc/84/53/13/562845313.db2.gz WYYVIFHQMYJLJN-MZBLVXSRSA-N 0 0 693.933 2.113 1 0 KEAFRN C[C@@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(C)NS(C)(=O)=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1 ZINC000150580070 562845448 /nfs/dbraw/zinc/84/54/48/562845448.db2.gz XWGMXUKWRFHLJT-GXTINSHHSA-N 0 0 740.132 2.315 1 0 KEAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@H](C)O)NC(=O)[C@H]2CCCCN2CC1=O ZINC000150580946 562845475 /nfs/dbraw/zinc/84/54/75/562845475.db2.gz CCDVRDJZGFEHAS-ICKNMYFJSA-N 0 0 653.821 2.080 1 0 KEAFRN CC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](O)CNC(=O)C3CCCCC3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000150582589 562845573 /nfs/dbraw/zinc/84/55/73/562845573.db2.gz JCIUCDUKYPGWOR-PTGARHHTSA-N 0 0 783.868 2.261 1 0 KEAFRN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H]12 ZINC000150587749 562845936 /nfs/dbraw/zinc/84/59/36/562845936.db2.gz VEDPZJPWKILDSR-DAGYHHOZSA-N 0 0 752.719 2.023 1 0 KEAFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H]1O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]1O)C(=O)OC2 ZINC000150591164 562846223 /nfs/dbraw/zinc/84/62/23/562846223.db2.gz IAIQWZWCTFKJCL-XMBVWNFKSA-N 0 0 754.801 2.015 1 0 KEAFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H]1O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]1O)C(=O)OC2 ZINC000150591168 562846204 /nfs/dbraw/zinc/84/62/04/562846204.db2.gz IAIQWZWCTFKJCL-INHNJZCXSA-N 0 0 754.801 2.015 1 0 KEAFRN C=Cc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000150592622 562846338 /nfs/dbraw/zinc/84/63/38/562846338.db2.gz KZHFXCGQYGMGLU-LPIFUHLVSA-N 0 0 598.601 2.276 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[NH+](CC)CC)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000150593624 562846409 /nfs/dbraw/zinc/84/64/09/562846409.db2.gz VZVWPRUVQREUEM-LRLYEUBCSA-N 0 0 726.920 2.357 1 0 KEAFRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(Cn2cc(C)cn2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000150593649 562846456 /nfs/dbraw/zinc/84/64/56/562846456.db2.gz NBPIGEAJGSJQPS-LRLYEUBCSA-N 0 0 735.887 2.068 1 0 KEAFRN CC[C@@H](C)C(=O)OC[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)CC(C)C ZINC000150594297 562846538 /nfs/dbraw/zinc/84/65/38/562846538.db2.gz VGSBJAOKWHZHEB-BOWFUYTKSA-N 0 0 748.860 2.199 1 0 KEAFRN CCn1c2nc(/C=C/c3ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O ZINC000150597577 562846798 /nfs/dbraw/zinc/84/67/98/562846798.db2.gz PECQGWBRESDPSJ-PKNBQFBNSA-N 0 0 764.870 2.035 1 0 KEAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O ZINC000150606356 562847928 /nfs/dbraw/zinc/84/79/28/562847928.db2.gz CNDYTKIEBKODPQ-YBHWYGJSSA-N 0 0 812.025 2.490 1 0 KEAFRN CCOC(=O)[C@H](CCC(=O)OCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1 ZINC000150608152 562848162 /nfs/dbraw/zinc/84/81/62/562848162.db2.gz GLOBVWXUVXQARP-SANMLTNESA-N 0 0 765.802 2.307 1 0 KEAFRN CC(=O)OC[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(=O)c3ccco3)[C@@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@]12OC3(C)C ZINC000150611257 562848414 /nfs/dbraw/zinc/84/84/14/562848414.db2.gz BZHUHLMWHSTTKX-FKWAXOKESA-N 0 0 622.620 2.299 1 0 KEAFRN CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C2(CCCCC2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000150614670 562848785 /nfs/dbraw/zinc/84/87/85/562848785.db2.gz CEBYQQHPNPDPKL-RUCWLPPXSA-N 0 0 766.912 2.289 1 0 KEAFRN COC(=O)[C@H](CCCSC)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc21 ZINC000150622047 562848892 /nfs/dbraw/zinc/84/88/92/562848892.db2.gz BFTLCTNMMDQQQM-RXPYGKJQSA-N 0 0 662.662 2.342 1 0 KEAFRN CC(C)[NH+]1CCC(C(=O)Nc2c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc(Br)cc2C(=O)Nc2ccc(Cl)cn2)CC1 ZINC000165134453 562849842 /nfs/dbraw/zinc/84/98/42/562849842.db2.gz FBJRMUJFXZHZGF-XJYXAJQWSA-N 0 0 671.929 2.080 1 0 KEAFRN COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3CCN(CCO)CC3)nc2N)cc1I ZINC000165804105 562850287 /nfs/dbraw/zinc/85/02/87/562850287.db2.gz SXJMRGJRJDJTFH-UHFFFAOYSA-N 0 0 570.432 2.136 1 0 KEAFRN COC(=O)c1cnc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)nc1C(F)(F)F ZINC000167110826 562850663 /nfs/dbraw/zinc/85/06/63/562850663.db2.gz ROKXRIZJISDXOL-BETUJISGSA-N 0 0 505.432 2.210 1 0 KEAFRN COC(=O)c1cnc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)nc1C(F)(F)F ZINC000167110933 562850668 /nfs/dbraw/zinc/85/06/68/562850668.db2.gz ROKXRIZJISDXOL-CHWSQXEVSA-N 0 0 505.432 2.210 1 0 KEAFRN COC(=O)c1cnc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc1C(F)(F)F ZINC000167111042 562850638 /nfs/dbraw/zinc/85/06/38/562850638.db2.gz ROKXRIZJISDXOL-STQMWFEESA-N 0 0 505.432 2.210 1 0 KEAFRN CC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000167178921 562850658 /nfs/dbraw/zinc/85/06/58/562850658.db2.gz CHTDAZARBWINCK-YADHBBJMSA-N 0 0 521.659 2.495 1 0 KEAFRN COCCn1ccc2nc(C(=O)Nc3ccc(F)c([C@]4(C)CO[C@@](C)(C(F)(F)F)C(N)=N4)n3)c(N)nc21 ZINC000167402990 562850768 /nfs/dbraw/zinc/85/07/68/562850768.db2.gz MMFYRHYCSIOPDG-LEWJYISDSA-N 0 0 524.479 2.370 1 0 KEAFRN C[C@H]1COCCN1c1cc(C2(S(=O)(=O)CCCO)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1 ZINC000167629285 562850989 /nfs/dbraw/zinc/85/09/89/562850989.db2.gz VUTMQHZBRABDSD-KRWDZBQOSA-N 0 0 515.636 2.439 1 0 KEAFRN Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 ZINC000168747657 562851526 /nfs/dbraw/zinc/85/15/26/562851526.db2.gz CHAHQARTCZSLIR-CYBMUJFWSA-N 0 0 549.061 2.228 1 0 KEAFRN Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1 ZINC000168747745 562851528 /nfs/dbraw/zinc/85/15/28/562851528.db2.gz CHAHQARTCZSLIR-ZDUSSCGKSA-N 0 0 549.061 2.228 1 0 KEAFRN COc1ncc(Nc2ncc(CN3CCN(C(=O)N(C)C4CC4)CC3)cc2-c2nc(C)nc(N)n2)cc1F ZINC000169127734 562851635 /nfs/dbraw/zinc/85/16/35/562851635.db2.gz JQLIHCFYFGWBRN-UHFFFAOYSA-N 0 0 522.589 2.442 1 0 KEAFRN COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F ZINC000169154538 562851667 /nfs/dbraw/zinc/85/16/67/562851667.db2.gz PHLGAGBCMFTLBF-KRWDZBQOSA-N 0 0 571.561 2.119 1 0 KEAFRN CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)C1 ZINC000169201748 562851678 /nfs/dbraw/zinc/85/16/78/562851678.db2.gz UVWWSVLFELMDEN-SFHVURJKSA-N 0 0 513.672 2.029 1 0 KEAFRN CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000169302247 562853025 /nfs/dbraw/zinc/85/30/25/562853025.db2.gz NQVNBCSTEGPDTK-OPMYPFGQSA-N 0 0 582.694 2.278 1 0 KEAFRN O=C([C@H](Cc1ccc(OS(=O)(=O)c2ccccn2)cc1)NS(=O)(=O)c1ccccn1)N1CCN(c2ccccc2)CC1 ZINC000169303769 562853251 /nfs/dbraw/zinc/85/32/51/562853251.db2.gz VBALBAKYESAZEX-SANMLTNESA-N 0 0 607.714 2.483 1 0 KEAFRN CCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)N(N=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306977 562853670 /nfs/dbraw/zinc/85/36/70/562853670.db2.gz QOVQSZSXEGKYCD-LRSLUSHPSA-N 0 0 548.526 2.202 1 0 KEAFRN CCOC(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)N(N=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306978 562853675 /nfs/dbraw/zinc/85/36/75/562853675.db2.gz QOVQSZSXEGKYCD-CMOCDZPBSA-N 0 0 548.526 2.202 1 0 KEAFRN CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)N(N=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306980 562853661 /nfs/dbraw/zinc/85/36/61/562853661.db2.gz QOVQSZSXEGKYCD-MYGLTJDJSA-N 0 0 548.526 2.202 1 0 KEAFRN COc1cccc(S(=O)(=O)NCc2noc(-c3nn(CCn4ccnc4)c4ccccc43)n2)c1OC ZINC000169307352 562853769 /nfs/dbraw/zinc/85/37/69/562853769.db2.gz DUZPFUGZBYVCRP-UHFFFAOYSA-N 0 0 509.548 2.479 1 0 KEAFRN CC(=O)Nc1ccc(S(=O)(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)cc1 ZINC000169307353 562853788 /nfs/dbraw/zinc/85/37/88/562853788.db2.gz QUFAEYGIIQCVBJ-UHFFFAOYSA-N 0 0 506.548 2.420 1 0 KEAFRN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccc(S(N)(=O)=O)cc4)N[C@@H]3C(F)(F)F)o2)cc1 ZINC000169308120 562854020 /nfs/dbraw/zinc/85/40/20/562854020.db2.gz GYBVPWYMKZPDQI-OXRZLYTFSA-N 0 0 542.517 2.107 1 0 KEAFRN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccc(S(N)(=O)=O)cc4)N[C@H]3C(F)(F)F)o2)cc1 ZINC000169308121 562854019 /nfs/dbraw/zinc/85/40/19/562854019.db2.gz GYBVPWYMKZPDQI-GTENMVSRSA-N 0 0 542.517 2.107 1 0 KEAFRN C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H](C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O ZINC000169308188 562854035 /nfs/dbraw/zinc/85/40/35/562854035.db2.gz 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