smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(NCC(=O)Nn2cnc3ccc(S(=O)(=O)Nc4cc(OC)ccc4OC)cc3c2=O)c1 ZINC000001651079 561678492 /nfs/dbraw/zinc/67/84/92/561678492.db2.gz BONRGSXYWWXQEB-UHFFFAOYSA-N 0 1 569.596 2.414 1 0 KEAFMN CN(CCNC(=O)c1nn(C)c2c1Cc1ccccc1-2)CCNC(=O)c1nn(C)c2c1Cc1ccccc1-2 ZINC000001658499 561678959 /nfs/dbraw/zinc/67/89/59/561678959.db2.gz HSGLAZWMTIZDEE-UHFFFAOYSA-N 0 1 509.614 2.388 1 0 KEAFMN CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000003914832 561684553 /nfs/dbraw/zinc/68/45/53/561684553.db2.gz PWAMRQBZIMSSPD-XFTNXAEASA-N 0 1 616.763 2.066 1 0 KEAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C2 ZINC000003915327 561684718 /nfs/dbraw/zinc/68/47/18/561684718.db2.gz SOXQJPCRICFUHO-QTRWAJEPSA-N 0 1 565.802 2.369 1 0 KEAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1cnc[nH]1)C2 ZINC000003923122 561685989 /nfs/dbraw/zinc/68/59/89/561685989.db2.gz AQCMDBDNERGAJQ-DMBDEIPHSA-N 0 1 638.835 2.323 1 0 KEAFMN CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C ZINC000003923467 561686198 /nfs/dbraw/zinc/68/61/98/561686198.db2.gz ZIMBBOOTTYBWFG-QMVABORWSA-N 0 1 740.002 2.406 1 0 KEAFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000003950764 561690358 /nfs/dbraw/zinc/69/03/58/561690358.db2.gz DMMNMIJPRNMLBQ-DEOSSOPVSA-N 0 1 570.597 2.499 1 0 KEAFMN 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 ZINC000003979932 561692343 /nfs/dbraw/zinc/69/23/43/561692343.db2.gz YNRQFMSSDVQNGQ-UYAOXDASSA-N 0 1 561.684 2.446 1 0 KEAFMN O=C(CCc1ccc(C(=O)NC[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)[O-])s1)NC1=[NH+]CCCN1 ZINC000003981847 561692669 /nfs/dbraw/zinc/69/26/69/561692669.db2.gz MEBAPXZIEPGTLU-KVHHZJNNSA-N 0 1 559.689 2.272 1 0 KEAFMN CC(=[NH2+])N1CCC(Oc2ccc3c(c2)C[C@@H](/C=C/c2cc(C(N)=[NH2+])ccc2[O-])N3S(=O)(=O)CC(=O)[O-])CC1 ZINC000003992640 561693573 /nfs/dbraw/zinc/69/35/73/561693573.db2.gz QEANYZQLUDFOKO-BWAYSKCSSA-N 0 1 541.630 2.376 1 0 KEAFMN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)C(=O)CO2 ZINC000008583499 561705847 /nfs/dbraw/zinc/70/58/47/561705847.db2.gz BSBLPXBAJZUGID-UHFFFAOYSA-N 0 1 571.744 2.388 1 0 KEAFMN CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C ZINC000009575039 561709111 /nfs/dbraw/zinc/70/91/11/561709111.db2.gz RMVAEUQFMIIYFL-UABILYANSA-N 0 1 612.761 2.478 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1 ZINC000013472301 561714229 /nfs/dbraw/zinc/71/42/29/561714229.db2.gz SYOVEDOWOXNOJG-SVBPBHIXSA-N 0 1 514.626 2.265 1 0 in-vivo KEAFMN CCCCOc1ccc(S(=O)(=O)N2CC[C@@H]([NH2+]C[C@H](O)c3ccc(O)c([N-]S(C)(=O)=O)c3)C2)cc1 ZINC000013534458 561717788 /nfs/dbraw/zinc/71/77/88/561717788.db2.gz VAIAAMJBMMSBQV-JPYJTQIMSA-N 0 1 527.665 2.029 1 0 KEAFMN CCCCOc1ccc(S(=O)(=O)N2CC[C@H]([NH2+]C[C@H](O)c3ccc(O)c([N-]S(C)(=O)=O)c3)C2)cc1 ZINC000013534463 561717764 /nfs/dbraw/zinc/71/77/64/561717764.db2.gz VAIAAMJBMMSBQV-MBSDFSHPSA-N 0 1 527.665 2.029 1 0 KEAFMN COc1ccccc1N1CCN(CCCn2nc(N3CCN(C(=O)c4ccco4)CC3)ccc2=O)CC1 ZINC000013558461 561719295 /nfs/dbraw/zinc/71/92/95/561719295.db2.gz FMXKHMHOLYBGEY-UHFFFAOYSA-N 0 1 506.607 2.020 1 0 KEAFMN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1 ZINC000013580779 561720033 /nfs/dbraw/zinc/72/00/33/561720033.db2.gz MXIHUIGGQHQAKV-SDHOMARFSA-N 0 1 501.587 2.014 1 0 KEAFMN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1 ZINC000013580781 561720114 /nfs/dbraw/zinc/72/01/14/561720114.db2.gz GVTHEAKCIMBDCQ-SDHOMARFSA-N 0 1 501.587 2.014 1 0 KEAFMN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1 ZINC000013580784 561720086 /nfs/dbraw/zinc/72/00/86/561720086.db2.gz GJVQUIWYPJWEKW-HJOGWXRNSA-N 0 1 501.587 2.014 1 0 KEAFMN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 ZINC000013580788 561720106 /nfs/dbraw/zinc/72/01/06/561720106.db2.gz ONHHMRCXRCJFAN-GSDHBNRESA-N 0 1 506.647 2.429 1 0 KEAFMN CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2 ZINC000013588490 561720959 /nfs/dbraw/zinc/72/09/59/561720959.db2.gz NHYSPGCAHBHQND-QJOMJCCJSA-N 0 1 525.675 2.391 1 0 KEAFMN CN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)s2)CC1 ZINC000013588762 561721162 /nfs/dbraw/zinc/72/11/62/561721162.db2.gz CIRPFGYESAMUIP-UHFFFAOYSA-N 0 1 521.603 2.106 1 0 KEAFMN CN(C)c1ccc([O-])c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1 ZINC000013607062 561721707 /nfs/dbraw/zinc/72/17/07/561721707.db2.gz NYQLXXDGJNYPPH-DNQXCXABSA-N 0 1 501.587 2.365 1 0 in-vitro KEAFMN COCCN(CCOC)C(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746949 561726857 /nfs/dbraw/zinc/72/68/57/561726857.db2.gz IUCSLVHAYYXGPT-OUIFVKKZSA-N 0 1 514.575 2.387 1 0 KEAFMN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1)C(c1ccccc1)c1ccccc1 ZINC000013779039 561728807 /nfs/dbraw/zinc/72/88/07/561728807.db2.gz PMYHFLOBZXJRBP-UKILVPOCSA-N 0 1 506.628 2.101 1 0 KEAFMN CCCOc1ccc(S(=O)(=O)N(CC)CCN(C)C)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818353 561732410 /nfs/dbraw/zinc/73/24/10/561732410.db2.gz QLDHAZGAAUZOIP-UHFFFAOYSA-N 0 1 534.683 2.107 1 0 KEAFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000014096341 561736457 /nfs/dbraw/zinc/73/64/57/561736457.db2.gz DMMNMIJPRNMLBQ-XMMPIXPASA-N 0 1 570.597 2.499 1 0 KEAFMN CC(=[NH2+])N1CCC(Oc2ccc3c(c2)C[C@H](/C=C/c2cc(C(N)=[NH2+])ccc2[O-])N3S(=O)(=O)CC(=O)[O-])CC1 ZINC000014163409 561737162 /nfs/dbraw/zinc/73/71/62/561737162.db2.gz QEANYZQLUDFOKO-VCZAROPJSA-N 0 1 541.630 2.376 1 0 KEAFMN 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 561737205 /nfs/dbraw/zinc/73/72/05/561737205.db2.gz YNRQFMSSDVQNGQ-AZUAARDMSA-N 0 1 561.684 2.446 1 0 KEAFMN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000014285501 561739014 /nfs/dbraw/zinc/73/90/14/561739014.db2.gz HLGLOFWWPYOSAE-ZWDYZTTJSA-N 0 1 633.749 2.156 1 0 KEAFMN CCN1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)s2)CC1 ZINC000014945272 561743039 /nfs/dbraw/zinc/74/30/39/561743039.db2.gz NKTLDQKOORBUMS-UHFFFAOYSA-N 0 1 535.630 2.496 1 0 KEAFMN CN1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)s2)CC1 ZINC000014945279 561742984 /nfs/dbraw/zinc/74/29/84/561742984.db2.gz SSZYIQDDYRFXNF-UHFFFAOYSA-N 0 1 535.630 2.496 1 0 KEAFMN COc1ccc(-n2nc(CN)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1 ZINC000014950503 561745552 /nfs/dbraw/zinc/74/55/52/561745552.db2.gz VRIDMBGQPVACOS-UHFFFAOYSA-N 0 1 502.556 2.353 1 0 KEAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966466 561749967 /nfs/dbraw/zinc/74/99/67/561749967.db2.gz WAMCIKGNVJZNAS-DEOSSOPVSA-N 0 1 532.573 2.339 1 0 KEAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966470 561750000 /nfs/dbraw/zinc/75/00/00/561750000.db2.gz WAMCIKGNVJZNAS-XMMPIXPASA-N 0 1 532.573 2.339 1 0 KEAFMN COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCCc2nn[n-]n2)C(C)C)ccc1OC ZINC000014967650 561750216 /nfs/dbraw/zinc/75/02/16/561750216.db2.gz OKQNPIWNSODUFU-SWUCNREESA-N 0 1 534.702 2.292 1 0 KEAFMN CC(C)[C@@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000017611371 561757053 /nfs/dbraw/zinc/75/70/53/561757053.db2.gz UJYGDMFEEDNVBF-CYAGOSPFSA-N 0 1 561.683 2.040 1 0 KEAFMN O=C(NCCCN1CCN(CCCNC(=O)c2cnc3ccccc3n2)CC1)c1cnc2ccccc2n1 ZINC000019369900 561758516 /nfs/dbraw/zinc/75/85/16/561758516.db2.gz SYQWLYWZRUUPLB-UHFFFAOYSA-N 0 1 512.618 2.131 1 0 KEAFMN CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1 ZINC000023310409 561761599 /nfs/dbraw/zinc/76/15/99/561761599.db2.gz WJAKMUHDSIHSPY-MOHJPFBDSA-N 0 1 569.728 2.408 1 0 KEAFMN CCCN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1 ZINC000023357710 561761610 /nfs/dbraw/zinc/76/16/10/561761610.db2.gz KIUZLKJJOFIWAW-OFOQQJIRSA-N 0 1 594.819 2.207 1 0 KEAFMN CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357714 561761616 /nfs/dbraw/zinc/76/16/16/561761616.db2.gz OBYKBHXLZYEYIL-OFOQQJIRSA-N 0 1 594.819 2.206 1 0 KEAFMN CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357734 561761635 /nfs/dbraw/zinc/76/16/35/561761635.db2.gz WHDODXPIRGKCQX-UZSVIBPSSA-N 0 1 606.830 2.350 1 0 KEAFMN CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN([C@@H]3CCSC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357740 561761629 /nfs/dbraw/zinc/76/16/29/561761629.db2.gz WXZWZEOFGKINDU-FMVBRQDBSA-N 0 1 638.897 2.303 1 0 KEAFMN N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1)C(c1ccccc1)c1ccccc1 ZINC000025966761 561763156 /nfs/dbraw/zinc/76/31/56/561763156.db2.gz PMYHFLOBZXJRBP-ZCYQVOJMSA-N 0 1 506.628 2.101 1 0 KEAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)[O-])C(c2ccccc2)c2ccccc2)cc1 ZINC000025974476 561763386 /nfs/dbraw/zinc/76/33/86/561763386.db2.gz ZJLAXTDVOPOJCG-RPLLCQBOSA-N 0 1 527.625 2.453 1 0 KEAFMN CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1 ZINC000025976396 561763487 /nfs/dbraw/zinc/76/34/87/561763487.db2.gz JFZYCDPARKZQMZ-WIOPSUGQSA-N 0 1 532.670 2.481 1 0 KEAFMN CCNC(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000025983822 561764063 /nfs/dbraw/zinc/76/40/63/561764063.db2.gz PBVGHOGZTHOKGU-RUZDIDTESA-N 0 1 572.047 2.453 1 0 KEAFMN CCNC(=O)NC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000025983834 561764156 /nfs/dbraw/zinc/76/41/56/561764156.db2.gz PBVGHOGZTHOKGU-VWLOTQADSA-N 0 1 572.047 2.453 1 0 KEAFMN CN[C@@H](N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 ZINC000025994120 561764939 /nfs/dbraw/zinc/76/49/39/561764939.db2.gz HROCVSSGJITHAQ-XNMGPUDCSA-N 0 1 537.686 2.035 1 0 KEAFMN CN[C@H](N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 ZINC000025994129 561764968 /nfs/dbraw/zinc/76/49/68/561764968.db2.gz HROCVSSGJITHAQ-VPUSJEBWSA-N 0 1 537.686 2.035 1 0 KEAFMN CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026025380 561766934 /nfs/dbraw/zinc/76/69/34/561766934.db2.gz YNCOBXXHBHZQFY-FKBYEOEOSA-N 0 1 501.628 2.096 1 0 KEAFMN 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561767673 /nfs/dbraw/zinc/76/76/73/561767673.db2.gz OPBHIRVCKAJWSD-QOTYZDNXSA-N 0 1 571.700 2.443 1 0 KEAFMN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12 ZINC000026162945 561768696 /nfs/dbraw/zinc/76/86/96/561768696.db2.gz UODFODSYXFKFIW-FQLPYIGMSA-N 0 1 536.636 2.459 1 0 KEAFMN CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C ZINC000026259348 561775273 /nfs/dbraw/zinc/77/52/73/561775273.db2.gz SUGXSTKXEOJPRE-LJWNLINESA-N 0 1 633.812 2.434 1 0 KEAFMN CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)[C@@H](C)OCc1ccccc1 ZINC000026271271 561777370 /nfs/dbraw/zinc/77/73/70/561777370.db2.gz ZDNREZGMVZVUEL-XBTMSFKCSA-N 0 1 605.802 2.009 1 0 KEAFMN 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)CS(C)(=O)=O ZINC000026275860 561778195 /nfs/dbraw/zinc/77/81/95/561778195.db2.gz QJCVLUSXQMPSSP-FWEHEUNISA-N 0 1 633.812 2.434 1 0 KEAFMN 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654.871 2.342 1 0 KEAFMN CC(C)C[C@H](NCC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)[C@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C ZINC000028382995 561920572 /nfs/dbraw/zinc/92/05/72/561920572.db2.gz KTWYKTCSOLBNMZ-OPAVMKTMSA-N 0 1 654.871 2.342 1 0 KEAFMN CC(C)C[C@H](NCC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)[C@H](O)C[C@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C ZINC000028383008 561920543 /nfs/dbraw/zinc/92/05/43/561920543.db2.gz KTWYKTCSOLBNMZ-VYTBTSRTSA-N 0 1 654.871 2.342 1 0 KEAFMN COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4cc(F)c(Cl)c(C(=O)[O-])c4)CC3)nc(N)c2cc1OC ZINC000028397316 561923277 /nfs/dbraw/zinc/92/32/77/561923277.db2.gz SOXMWWKHRJDYKP-UHFFFAOYSA-N 0 1 525.946 2.231 1 0 KEAFMN Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCN(CCO)CC3)n2)cc1 ZINC000028458741 561924522 /nfs/dbraw/zinc/92/45/22/561924522.db2.gz GXMMPXIQGPCRKS-UHFFFAOYSA-N 0 1 692.781 2.403 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)c1ccccc1 ZINC000028477835 561928668 /nfs/dbraw/zinc/92/86/68/561928668.db2.gz DPRAGYLHLFDPCX-LAMIVESZSA-N 0 1 613.759 2.371 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028477839 561928701 /nfs/dbraw/zinc/92/87/01/561928701.db2.gz KSVLXWHLBMOFAO-MCEBTLFFSA-N 0 1 638.769 2.291 1 0 KEAFMN Cn1c2nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn3c2c(=O)n(C)c1=O ZINC000028521309 561929304 /nfs/dbraw/zinc/92/93/04/561929304.db2.gz JUFILDWSJBSFAQ-UHFFFAOYSA-N 0 1 561.872 2.320 1 0 KEAFMN COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](N)C(=O)N[C@@H]([C@@H](C)OCc2ccccc2)C(=O)N1 ZINC000028525667 561931450 /nfs/dbraw/zinc/93/14/50/561931450.db2.gz YSAKLNPWDZZOIF-YZHNWUKRSA-N 0 1 547.608 2.358 1 0 KEAFMN COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](N)C(=O)N[C@H]([C@@H](C)OCc2ccccc2)C(=O)N1 ZINC000028525668 561931511 /nfs/dbraw/zinc/93/15/11/561931511.db2.gz YSAKLNPWDZZOIF-LFMILOHOSA-N 0 1 547.608 2.358 1 0 KEAFMN CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000028634909 561940825 /nfs/dbraw/zinc/94/08/25/561940825.db2.gz PMRPFJCCTUUSHG-DWVDZHLMSA-N 0 1 580.792 2.413 1 0 KEAFMN O=C1C[C@@H](NC2CCS(=O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 ZINC000028639239 561942561 /nfs/dbraw/zinc/94/25/61/561942561.db2.gz JUDLFCKNYRAPFJ-HKFLFGGTSA-N 0 1 696.874 2.039 1 0 KEAFMN Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028654439 561946472 /nfs/dbraw/zinc/94/64/72/561946472.db2.gz ILQNJTWDEDHFTC-ORYMTKCHSA-N 0 1 613.759 2.119 1 0 in-vivo KEAFMN Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1 ZINC000028654448 561946428 /nfs/dbraw/zinc/94/64/28/561946428.db2.gz GBRVPIBAPYVZMY-YDPTYEFTSA-N 0 1 627.786 2.427 1 0 in-vivo KEAFMN Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028654456 561946477 /nfs/dbraw/zinc/94/64/77/561946477.db2.gz KIPQYPCUMMQKJB-YDPTYEFTSA-N 0 1 627.786 2.427 1 0 in-vivo KEAFMN Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1 ZINC000028654470 561946433 /nfs/dbraw/zinc/94/64/33/561946433.db2.gz KFLSQRYJYCLKBS-ORYMTKCHSA-N 0 1 613.759 2.119 1 0 in-vivo KEAFMN CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028654493 561946463 /nfs/dbraw/zinc/94/64/63/561946463.db2.gz AAXFHBRSEVMRCW-ORYMTKCHSA-N 0 1 613.759 2.064 1 0 in-vivo KEAFMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O ZINC000028712822 561953443 /nfs/dbraw/zinc/95/34/43/561953443.db2.gz PWYYNVZFSLFUDW-CONSDPRKSA-N 0 1 733.786 2.231 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028816957 561964441 /nfs/dbraw/zinc/96/44/41/561964441.db2.gz GQKWRERWSHSLFH-MCEBTLFFSA-N 0 1 638.769 2.291 1 0 KEAFMN CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1 ZINC000028865010 561973352 /nfs/dbraw/zinc/97/33/52/561973352.db2.gz IGBSCAPBRUMDPX-LNMMVMNESA-N 0 1 670.811 2.045 1 0 KEAFMN CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c(O)cccc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000028875854 561975572 /nfs/dbraw/zinc/97/55/72/561975572.db2.gz IXTZHDNIVVXPSP-PGEGXBJVSA-N 0 1 500.456 2.219 1 0 KEAFMN CNS(=O)(=O)c1cc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000028890579 561978239 /nfs/dbraw/zinc/97/82/39/561978239.db2.gz CZBMKTXTIXIBLG-UHFFFAOYSA-N 0 1 531.656 2.471 1 0 KEAFMN CN(C)C(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O ZINC000028895851 561979130 /nfs/dbraw/zinc/97/91/30/561979130.db2.gz ZXPCMQIDAHRMPC-UHFFFAOYSA-N 0 1 501.540 2.036 1 0 KEAFMN CC(C)(C)NC(=O)[C@H](CNCc1ccc(S(C)(=O)=O)cc1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952396 561981963 /nfs/dbraw/zinc/98/19/63/561981963.db2.gz OUQLHEYPUWVFQL-FQEVSTJZSA-N 0 1 556.607 2.028 1 0 KEAFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O ZINC000029038352 561988783 /nfs/dbraw/zinc/98/87/83/561988783.db2.gz RTKMTDWQRLTCGR-UHFFFAOYSA-N 0 1 517.589 2.149 1 0 KEAFMN CC(C)(F)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O ZINC000029038380 561988851 /nfs/dbraw/zinc/98/88/51/561988851.db2.gz XGVZPQYPGMEYBK-UHFFFAOYSA-N 0 1 535.579 2.241 1 0 KEAFMN CC(C)(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O ZINC000029038393 561988780 /nfs/dbraw/zinc/98/87/80/561988780.db2.gz BBRBPOCTGYHDAB-UHFFFAOYSA-N 0 1 517.589 2.149 1 0 KEAFMN NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)N2 ZINC000029038398 561988846 /nfs/dbraw/zinc/98/88/46/561988846.db2.gz WXBAKLMNPGUNAF-UHFFFAOYSA-N 0 1 529.600 2.293 1 0 KEAFMN NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)N2 ZINC000029038411 561988955 /nfs/dbraw/zinc/98/89/55/561988955.db2.gz JTIYDGSNOOVPPN-UHFFFAOYSA-N 0 1 537.579 2.151 1 0 KEAFMN Cc1ccc(-c2nn(CCC3CC3)c(=O)c(C3=NS(=O)(=O)c4cc(OCC(N)=O)ccc4N3)c2O)s1 ZINC000029038422 561989026 /nfs/dbraw/zinc/98/90/26/561989026.db2.gz OBMGXDMFOACZTM-UHFFFAOYSA-N 0 1 529.600 2.211 1 0 KEAFMN Cc1ccc(-c2nn(CC3CCC3)c(=O)c(C3=NS(=O)(=O)c4cc(OCC(N)=O)ccc4N3)c2O)s1 ZINC000029038433 561989014 /nfs/dbraw/zinc/98/90/14/561989014.db2.gz ZXOWLPBAZYGDRS-UHFFFAOYSA-N 0 1 529.600 2.211 1 0 KEAFMN Cc1ccsc1-c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O ZINC000029038441 561988968 /nfs/dbraw/zinc/98/89/68/561988968.db2.gz YIUATDDYWMDFQG-UHFFFAOYSA-N 0 1 531.616 2.457 1 0 KEAFMN CC(C)(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O ZINC000029038451 561989033 /nfs/dbraw/zinc/98/90/33/561989033.db2.gz RQFQRKABMYZXJQ-UHFFFAOYSA-N 0 1 505.597 2.108 1 0 KEAFMN CC(C)CCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O ZINC000029038548 561989030 /nfs/dbraw/zinc/98/90/30/561989030.db2.gz TVMLURDPICUGHV-UHFFFAOYSA-N 0 1 505.597 2.009 1 0 KEAFMN O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)[nH]1 ZINC000029039583 561990046 /nfs/dbraw/zinc/99/00/46/561990046.db2.gz NORLMBBEWXGLPH-OYFGVDPJSA-N 0 1 634.653 2.479 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000029039829 561990222 /nfs/dbraw/zinc/99/02/22/561990222.db2.gz LCSGBFCHAFMKLD-QAXCHELISA-N 0 1 623.754 2.431 1 0 in-vivo KEAFMN CC(C)(C)CCn1nc(C2CC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029042874 561991772 /nfs/dbraw/zinc/99/17/72/561991772.db2.gz BYBUTAGNNSBLGN-UHFFFAOYSA-N 0 1 509.610 2.195 1 0 KEAFMN CC(C)(C)Cc1nn(CCC2CC2)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O ZINC000029043031 561991785 /nfs/dbraw/zinc/99/17/85/561991785.db2.gz JDTMXJSWZGMLDD-UHFFFAOYSA-N 0 1 523.637 2.270 1 0 KEAFMN CC(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029043035 561991794 /nfs/dbraw/zinc/99/17/94/561991794.db2.gz AZUZVBMJZJMIEH-UHFFFAOYSA-N 0 1 511.626 2.225 1 0 KEAFMN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(Cc3ccccn3)c1=O)N2 ZINC000029046452 561992886 /nfs/dbraw/zinc/99/28/86/561992886.db2.gz YQMPWJXLSAAHRH-UHFFFAOYSA-N 0 1 558.623 2.053 1 0 KEAFMN CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)c1=O ZINC000029046582 561993016 /nfs/dbraw/zinc/99/30/16/561993016.db2.gz NTZLKUSLUIFFJZ-UHFFFAOYSA-N 0 1 552.660 2.290 1 0 KEAFMN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CC3CC3)c1=O)N2 ZINC000029046837 561993072 /nfs/dbraw/zinc/99/30/72/561993072.db2.gz KGTAUSJCFNTOSO-UHFFFAOYSA-N 0 1 521.602 2.020 1 0 KEAFMN CC(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029046988 561993118 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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000299870869 562895564 /nfs/dbraw/zinc/89/55/64/562895564.db2.gz WZOVPMNMAHNKMI-CPDVWBMRSA-N 0 1 691.829 2.306 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000299870870 562895571 /nfs/dbraw/zinc/89/55/71/562895571.db2.gz WZOVPMNMAHNKMI-YQYWCZHNSA-N 0 1 691.829 2.306 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)=O ZINC000299871147 562895625 /nfs/dbraw/zinc/89/56/25/562895625.db2.gz XXHDQECBMIICAI-CPDVWBMRSA-N 0 1 691.829 2.306 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O ZINC000299871148 562895630 /nfs/dbraw/zinc/89/56/30/562895630.db2.gz XXHDQECBMIICAI-XLIVJYPCSA-N 0 1 691.829 2.306 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O ZINC000299871149 562895660 /nfs/dbraw/zinc/89/56/60/562895660.db2.gz XXHDQECBMIICAI-XYPUQJIVSA-N 0 1 691.829 2.306 1 0 KEAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)=O ZINC000299871150 562895622 /nfs/dbraw/zinc/89/56/22/562895622.db2.gz XXHDQECBMIICAI-YQYWCZHNSA-N 0 1 691.829 2.306 1 0 KEAFMN O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H](O)CO)nc65)(CC3)OC4)nc2N1 ZINC000473107389 562898309 /nfs/dbraw/zinc/89/83/09/562898309.db2.gz ITDGSGSKYMTULC-QKAIUURXSA-N 0 1 553.591 2.031 1 0 KEAFMN O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@@H](O)CO)nc65)(CC3)OC4)nc2N1 ZINC000473107393 562898307 /nfs/dbraw/zinc/89/83/07/562898307.db2.gz ITDGSGSKYMTULC-WBZDIBOQSA-N 0 1 553.591 2.031 1 0 KEAFMN O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC(CO)CO)nc65)(CC3)OC4)nc2N1 ZINC000473109539 562898477 /nfs/dbraw/zinc/89/84/77/562898477.db2.gz SRFDOXHDVGOKQO-UHFFFAOYSA-N 0 1 567.618 2.279 1 0 KEAFMN CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCO[NH+]=C(N)N)C(=O)[O-] ZINC000473113274 562898745 /nfs/dbraw/zinc/89/87/45/562898745.db2.gz IHAGBLBQHAZSFU-KQFNAULVSA-N 0 1 508.664 2.214 1 0 KEAFMN CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCO[NH+]=C(N)N)C(=O)[O-] ZINC000473113275 562898801 /nfs/dbraw/zinc/89/88/01/562898801.db2.gz IHAGBLBQHAZSFU-VVWTYHIDSA-N 0 1 508.664 2.214 1 0 KEAFMN NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000473114365 562898900 /nfs/dbraw/zinc/89/89/00/562898900.db2.gz NDGJMPWMWPSJRP-SYKYGTKKSA-N 0 1 645.160 2.328 1 0 KEAFMN NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000473115552 562899036 /nfs/dbraw/zinc/89/90/36/562899036.db2.gz UGWCVPKFCDZRMQ-SYKYGTKKSA-N 0 1 736.611 2.279 1 0 KEAFMN NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000473117342 562899202 /nfs/dbraw/zinc/89/92/02/562899202.db2.gz YSYBERPSCYURRG-SYKYGTKKSA-N 0 1 689.611 2.437 1 0 KEAFMN O=C([O-])[C@H](Cc1c[nH]c2ccc(OCCCC[NH+]3CCNCC3)cc12)NS(=O)(=O)c1ccccc1 ZINC000473136319 562901000 /nfs/dbraw/zinc/90/10/00/562901000.db2.gz PUVMICHRFKSXFS-DEOSSOPVSA-N 0 1 500.621 2.206 1 0 KEAFMN O=C(c1nn([C@H]2CCCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000473215508 562904045 /nfs/dbraw/zinc/90/40/45/562904045.db2.gz UINYBYLWBAMMPE-MSOLQXFVSA-N 0 1 518.611 2.122 1 0 KEAFMN O=C(c1nn([C@@H]2CCCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000473215509 562904101 /nfs/dbraw/zinc/90/41/01/562904101.db2.gz UINYBYLWBAMMPE-QZTJIDSGSA-N 0 1 518.611 2.122 1 0 KEAFMN CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O ZINC000473233268 562904506 /nfs/dbraw/zinc/90/45/06/562904506.db2.gz 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O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H](Oc2cc(=O)c3c(O)cc(-c4ccc(O)cc4)oc-3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000473249648 562905162 /nfs/dbraw/zinc/90/51/62/562905162.db2.gz XOLPIGVCJFIOOY-PWTWCKKXSA-N 0 1 562.527 2.314 1 0 KEAFMN [NH3+]CCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)[O-])nn1 ZINC000036386737 562060095 /nfs/dbraw/zinc/06/00/95/562060095.db2.gz HUPTUBNVJZIWHC-DEOSSOPVSA-N 0 1 535.734 2.414 3 0 KEAFMN [NH3+]CCCCCc1cn([C@@H](CCC(=O)[O-])C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1 ZINC000036386760 562060082 /nfs/dbraw/zinc/06/00/82/562060082.db2.gz XHJNINHMLXXLMY-DEOSSOPVSA-N 0 1 535.734 2.414 3 0 KEAFMN Nc1ccn([C@@H]2O[C@H](CNCc3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000061922366 562703322 /nfs/dbraw/zinc/70/33/22/562703322.db2.gz QQEKEVVBRWILGY-NXWXRZEISA-N 0 1 500.861 2.167 3 0 KEAFMN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc3c2OCCCO3)OCc2cnnn2CCCC1=O ZINC000061945406 562703842 /nfs/dbraw/zinc/70/38/42/562703842.db2.gz XBPVHNZVBFLVIV-REHUZNOOSA-N 0 1 501.628 2.096 3 0 KEAFMN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc3c2OCCCO3)OCc2cnnn2CCCC1=O ZINC000061945407 562703839 /nfs/dbraw/zinc/70/38/39/562703839.db2.gz XBPVHNZVBFLVIV-NMMYMHLASA-N 0 1 501.628 2.096 3 0 KEAFMN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc3c2OCCCO3)OCc2cnnn2CCCC1=O ZINC000061945803 562703897 /nfs/dbraw/zinc/70/38/97/562703897.db2.gz XBPVHNZVBFLVIV-MZLICYQSSA-N 0 1 501.628 2.096 3 0 KEAFMN C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2cccc3c2OCCCO3)OCc2cnnn2CCCC1=O ZINC000061945803 562703896 /nfs/dbraw/zinc/70/38/96/562703896.db2.gz XBPVHNZVBFLVIV-MZLICYQSSA-N 0 1 501.628 2.096 3 0 KEAFMN C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O ZINC000061947673 562704121 /nfs/dbraw/zinc/70/41/21/562704121.db2.gz XDTSRQOGLKWZRM-YGKZAACZSA-N 0 1 519.620 2.108 3 0 KEAFMN C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2c(NS(C)(=O)=O)cccc2C1=O ZINC000061947742 562704100 /nfs/dbraw/zinc/70/41/00/562704100.db2.gz XRGQPJVDOISURQ-JLHGSKIFSA-N 0 1 519.620 2.108 3 0 KEAFMN C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2c(NS(C)(=O)=O)cccc2C1=O ZINC000061947742 562704099 /nfs/dbraw/zinc/70/40/99/562704099.db2.gz XRGQPJVDOISURQ-JLHGSKIFSA-N 0 1 519.620 2.108 3 0 KEAFMN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NS(C)(=O)=O)cc2C1=O ZINC000061947817 562704181 /nfs/dbraw/zinc/70/41/81/562704181.db2.gz BIPWQDPXNYPYPT-OBWXTZQISA-N 0 1 519.620 2.139 3 0 KEAFMN C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)Oc2c([N-]S(C)(=O)=O)cccc2C1=O ZINC000061948284 562704188 /nfs/dbraw/zinc/70/41/88/562704188.db2.gz LOSHTFMJKXKCOQ-YGKZAACZSA-N 0 1 519.620 2.139 3 0 KEAFMN C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)Oc2c([N-]S(=O)(=O)c3cn(C)cn3)cccc2C1=O ZINC000066129654 562712988 /nfs/dbraw/zinc/71/29/88/562712988.db2.gz GCPGXRMRFYBLHC-OSWQYVSFSA-N 0 1 585.683 2.302 3 0 KEAFMN O=C(Nc1ccc2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c2c1)Nc1cccc(Cc2ccccc2)c1 ZINC000095567875 562766153 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