smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(C(O)=C2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292039 1070955675 /nfs/dbraw/zinc/95/56/75/1070955675.db2.gz WQOUMRROBOJZLD-UOWMXVQPSA-N 1 1 597.627 6.141 50 30 KKEAMO FC(F)(F)/C(=N\C1(C(F)(F)F)Oc2ccccc2O1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000003216783 1071318055 /nfs/dbraw/zinc/31/80/55/1071318055.db2.gz QKXSYMGOKPGHIR-JGRMKTMXSA-N 1 1 535.488 6.042 50 30 KKEAMO COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5cc[nH+]c5C)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000685945501 1072828398 /nfs/dbraw/zinc/82/83/98/1072828398.db2.gz YGRPBXAYKDFYOB-ODBDLCSHSA-N 1 1 560.823 8.186 50 30 KKEAMO CC[N@H+]1CCC[C@@H]1CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296047 1072845400 /nfs/dbraw/zinc/84/54/00/1072845400.db2.gz XBTAQGWXKUEPFQ-VLKQBRHVSA-N 1 1 527.690 6.363 50 30 KKEAMO CCOc1ccc(N/C(COc2c(Cl)cc(Cl)c3ccc(C)nc32)=[NH+]\c2ccc(OCC)cc2)cc1 ZINC000012565690 553396780 /nfs/dbraw/zinc/39/67/80/553396780.db2.gz KLKMYWLXOFMCOP-UHFFFAOYSA-N 1 1 524.448 7.869 50 30 KKEAMO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@@H+](CC)C3)cc1 ZINC000097963407 553889848 /nfs/dbraw/zinc/88/98/48/553889848.db2.gz JFUWISNDDDCKAL-UHFFFAOYSA-N 1 1 578.785 6.018 50 30 KKEAMO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@H+](CC)C3)cc1 ZINC000097963407 553889850 /nfs/dbraw/zinc/88/98/50/553889850.db2.gz JFUWISNDDDCKAL-UHFFFAOYSA-N 1 1 578.785 6.018 50 30 KKEAMO COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@@H+](C)CC#CCOC(=O)c1ccccc1Br)CC2 ZINC000033357262 553947510 /nfs/dbraw/zinc/94/75/10/553947510.db2.gz AFEBHDYFUCBLCW-VWLOTQADSA-N 1 1 622.512 5.290 50 30 biogenic KKEAMO C[NH+]1CCN([C@H]2/C(=N/C3CCCCC3)N(c3cccc(C(F)(F)F)c3)C(=S)C23CCCCC3)CC1 ZINC000063600587 554510083 /nfs/dbraw/zinc/51/00/83/554510083.db2.gz JKRBNIXKSDXGTD-SXBMZLNQSA-N 1 1 506.682 6.151 50 30 KKEAMO [NH2+]=C(NOC(=O)c1cccnc1Oc1ccccc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000100937524 554531291 /nfs/dbraw/zinc/53/12/91/554531291.db2.gz FWARHIGTFCVSEN-UHFFFAOYSA-N 1 1 528.874 6.211 50 30 KKEAMO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC ZINC000102540897 554957435 /nfs/dbraw/zinc/95/74/35/554957435.db2.gz KAVDMLRTYUTWSR-YVFJIHQOSA-N 1 1 592.733 5.122 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000102996144 555195851 /nfs/dbraw/zinc/19/58/51/555195851.db2.gz WAHSUWCBRVZLHN-FKAPRUDGSA-N 1 1 523.787 6.204 50 30 KKEAMO O=C(N1CC[N@H+]2CCC[C@H]2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103549110 555442272 /nfs/dbraw/zinc/44/22/72/555442272.db2.gz BEERVHFOVIPLKZ-ZETCQYMHSA-N 1 1 572.259 5.302 50 30 KKEAMO COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@H]3[C@@](C)(CC[C@H]4C(C)(C)C(=O)/C(=C\n5cc[nH+]c5C)C[C@@]43C)[C@]1(C)CC2 ZINC000095562466 562763706 /nfs/dbraw/zinc/76/37/06/562763706.db2.gz GBRXSCBAVDBZMX-ZPOWAGKRSA-N 1 1 574.806 7.221 50 30 KKEAMO COc1ccccc1C(=O)[C@@H]1C(=C(O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN21 ZINC000103527122 571361733 /nfs/dbraw/zinc/36/17/33/571361733.db2.gz AGJPJWCLXWTMGS-XWSGIVAFSA-N 1 1 581.628 5.579 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)c(Cl)c3)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)c(Cl)c3)N=C(N)N2)cc1C#N ZINC000150425823 571490038 /nfs/dbraw/zinc/49/00/38/571490038.db2.gz JAPHFTXDOPPGAH-LQJZCPKCSA-N 1 1 878.659 6.923 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)cc3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccc(Cl)cc3)[NH+]=C(N)N2)cc1C#N ZINC000150426974 571491369 /nfs/dbraw/zinc/49/13/69/571491369.db2.gz BVWGGTGCCJYKLU-CZFRINIUSA-N 1 1 809.769 5.616 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccc(Cl)cc3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)cc3)[NH+]=C(N)N2)cc1C#N ZINC000150426974 571491372 /nfs/dbraw/zinc/49/13/72/571491372.db2.gz BVWGGTGCCJYKLU-CZFRINIUSA-N 1 1 809.769 5.616 50 30 KKEAMO O=C(N1CC[N@H+]2CCC[C@@H]2C1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000229869546 572163335 /nfs/dbraw/zinc/16/33/35/572163335.db2.gz UPARLCATMBKQTO-ZOFUNIGCSA-N 1 1 604.257 5.166 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253372886 572282101 /nfs/dbraw/zinc/28/21/01/572282101.db2.gz HBEHZRFOSIHRIT-HXLKRRFRSA-N 1 1 587.075 6.887 50 30 KKEAMO C=CCOc1cccc(C(O)=C2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253372723 572282216 /nfs/dbraw/zinc/28/22/16/572282216.db2.gz GIZBBBVZUSIZLB-JXFTZBDYSA-N 1 1 553.618 5.628 50 30 KKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC[C@@H](c5ccc(F)cc5)[C@@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000253387654 572282638 /nfs/dbraw/zinc/28/26/38/572282638.db2.gz PFHSYTOKTREZFF-VVLQBWLUSA-N 1 1 561.694 6.353 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000253499825 572293864 /nfs/dbraw/zinc/29/38/64/572293864.db2.gz OZJCHCMGKZJUAK-IPXMLSKISA-N 1 1 535.725 5.852 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000253499825 572293866 /nfs/dbraw/zinc/29/38/66/572293866.db2.gz OZJCHCMGKZJUAK-IPXMLSKISA-N 1 1 535.725 5.852 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000253499827 572293905 /nfs/dbraw/zinc/29/39/05/572293905.db2.gz OZJCHCMGKZJUAK-KISQMOCGSA-N 1 1 535.725 5.852 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000253499827 572293906 /nfs/dbraw/zinc/29/39/06/572293906.db2.gz OZJCHCMGKZJUAK-KISQMOCGSA-N 1 1 535.725 5.852 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000257360795 572322184 /nfs/dbraw/zinc/32/21/84/572322184.db2.gz HYHFNIUSIBDVRR-FPCXQRHZSA-N 1 1 619.891 6.496 50 30 KKEAMO Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1N=CC1=CC(=[NH+]Nc2ccc(Cl)cc2)C=CC1=O ZINC000009057087 553204372 /nfs/dbraw/zinc/20/43/72/553204372.db2.gz MUDUIIQEVORQTB-YCEPCYNGSA-N 1 1 501.373 8.982 50 30 KKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)c(-c3cccs3)c2C1 ZINC000019852696 553624100 /nfs/dbraw/zinc/62/41/00/553624100.db2.gz XSVKVQZZHSGQPW-UHFFFAOYSA-N 1 1 505.694 5.212 50 30 KKEAMO CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019995675 553652967 /nfs/dbraw/zinc/65/29/67/553652967.db2.gz ASOCDOMLANQTHN-AREMUKBSSA-N 1 1 518.665 5.065 50 30 KKEAMO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000020462687 553656463 /nfs/dbraw/zinc/65/64/63/553656463.db2.gz KFDGPVCMYCWYBF-UHFFFAOYSA-N 1 1 520.080 6.542 50 30 KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893509 553690644 /nfs/dbraw/zinc/69/06/44/553690644.db2.gz COVBJJPHWQNPOR-QIKYYPRYSA-N 1 1 509.687 5.422 50 30 biogenic KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893506 553690682 /nfs/dbraw/zinc/69/06/82/553690682.db2.gz COVBJJPHWQNPOR-CBZTZNMZSA-N 1 1 509.687 5.422 50 30 biogenic KKEAMO CCCCCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022816725 553751463 /nfs/dbraw/zinc/75/14/63/553751463.db2.gz VIQCGTZFEYDQMR-UHFFFAOYSA-N 1 1 591.784 8.000 50 30 world KKEAMO N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097951043 553806799 /nfs/dbraw/zinc/80/67/99/553806799.db2.gz UPPPONIAIMJMNP-NDEPHWFRSA-N 1 1 544.703 5.597 50 30 KKEAMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc32)cc(Cl)c1Cl ZINC000098208784 554177166 /nfs/dbraw/zinc/17/71/66/554177166.db2.gz PQVSLWANEOVWPO-UHFFFAOYSA-N 1 1 530.456 5.190 50 30 in-vitro KKEAMO O=c1c2c3c(sc2nc(N/N=C/c2ccc(Cl)cc2)n1Cc1ccccc1)C[N@H+](Cc1ccccc1)CC3 ZINC000100690286 554449937 /nfs/dbraw/zinc/44/99/37/554449937.db2.gz LIBJBPQBPUHWSU-VTNSRFBWSA-N 1 1 540.092 6.164 50 30 KKEAMO O=c1c2c3c(sc2nc(N/N=C/c2ccc(Cl)cc2)n1Cc1ccccc1)C[N@@H+](Cc1ccccc1)CC3 ZINC000100690286 554449938 /nfs/dbraw/zinc/44/99/38/554449938.db2.gz LIBJBPQBPUHWSU-VTNSRFBWSA-N 1 1 540.092 6.164 50 30 KKEAMO COc1ccc([C@@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@](C)(O)C[N@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000101392371 554756005 /nfs/dbraw/zinc/75/60/05/554756005.db2.gz ISFHCXVPJVRMQY-CZKXBAMNSA-N 1 1 562.707 5.154 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@H]1C ZINC000102996185 555195782 /nfs/dbraw/zinc/19/57/82/555195782.db2.gz BYUDPCLHQGHAGR-HLADLETHSA-N 1 1 509.760 5.814 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@H]1C ZINC000102996185 555195785 /nfs/dbraw/zinc/19/57/85/555195785.db2.gz BYUDPCLHQGHAGR-HLADLETHSA-N 1 1 509.760 5.814 50 30 KKEAMO CCCCCCCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1 ZINC000102999620 555199250 /nfs/dbraw/zinc/19/92/50/555199250.db2.gz HLHWWOBRCPJKDX-UHFFFAOYSA-N 1 1 571.778 6.419 50 30 KKEAMO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103030422 555218580 /nfs/dbraw/zinc/21/85/80/555218580.db2.gz IXDKKKNOGTVPDK-ZDCRTTOTSA-N 1 1 534.704 5.364 50 30 KKEAMO O=C(N1CC[N@H+]2CCC[C@@H]2C1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000103549721 555442752 /nfs/dbraw/zinc/44/27/52/555442752.db2.gz UPARLCATMBKQTO-POZPLHJXSA-N 1 1 604.257 5.166 50 30 KKEAMO O=C1/C(=N\c2ccc3c(c2)oc2ccccc23)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000140404317 571455764 /nfs/dbraw/zinc/45/57/64/571455764.db2.gz ISEXVWMXYJODKO-FPODKLOTSA-N 1 1 500.602 5.829 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccc(Cl)cc3Cl)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccc(Cl)cc3Cl)[NH+]=C(N)N2)cc1C#N ZINC000150426299 571490563 /nfs/dbraw/zinc/49/05/63/571490563.db2.gz GJTJZLDIBJEEGG-CZNDPXEESA-N 1 1 878.659 6.923 50 30 KKEAMO CCOc1ccc([C@@H]2N=C(N)NC(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=N[C@H](c6ccc(OCC)cc6)[NH+]=C(N)N5)cc4C#N)c(C#N)c3)=N2)cc1 ZINC000150426846 571491206 /nfs/dbraw/zinc/49/12/06/571491206.db2.gz QZIVELCTIVYNQV-FZNHDDJXSA-N 1 1 828.985 5.107 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000253533334 572299303 /nfs/dbraw/zinc/29/93/03/572299303.db2.gz HYHFNIUSIBDVRR-LKXIFOSMSA-N 1 1 619.891 6.496 50 30 KKEAMO C[C@@H]1C[C@@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@H+]1C ZINC000253533255 572299337 /nfs/dbraw/zinc/29/93/37/572299337.db2.gz DUWJWUDMHJCAJI-ZWHYHJNASA-N 1 1 589.865 6.487 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533872 572299652 /nfs/dbraw/zinc/29/96/52/572299652.db2.gz SWIPWMRPXBNGGV-ZWNSFEPWSA-N 1 1 643.913 6.499 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292116 1070955530 /nfs/dbraw/zinc/95/55/30/1070955530.db2.gz VEIQGRGIBARXFE-KHLUAOTOSA-N 1 1 558.659 6.295 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291971 1070955575 /nfs/dbraw/zinc/95/55/75/1070955575.db2.gz DIFAPERMQLQMLH-HATVSKDLSA-N 1 1 570.620 6.372 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292058 1070955767 /nfs/dbraw/zinc/95/57/67/1070955767.db2.gz TWASYXLAYVVVEI-RPWYQEBTSA-N 1 1 582.656 6.242 50 30 KKEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000248190170 1071217792 /nfs/dbraw/zinc/21/77/92/1071217792.db2.gz KHTBQXMEHFNCNM-GQIPRRTBSA-N 1 1 512.694 6.726 50 30 KKEAMO COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc32)c1Cl ZINC000257354925 1071235113 /nfs/dbraw/zinc/23/51/13/1071235113.db2.gz FQJJFZPWUDJHKM-UHFFFAOYSA-N 1 1 530.456 5.190 50 30 KKEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2ccccc2SC[C@@H]2CCC[N@H+]3CCCC[C@H]23)C[C@H]1C ZINC000604404594 1071270438 /nfs/dbraw/zinc/27/04/38/1071270438.db2.gz FLVXFZVPQFNJME-WACTXLRBSA-N 1 1 597.177 6.633 50 30 KKEAMO CC[N@H+]1CCC[C@@H]1CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296045 1072845246 /nfs/dbraw/zinc/84/52/46/1072845246.db2.gz XBTAQGWXKUEPFQ-MQEYJEAISA-N 1 1 527.690 6.363 50 30 KKEAMO Cc1cc(C(C#N)c2nc3ccccc3o2)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000012558515 553393748 /nfs/dbraw/zinc/39/37/48/553393748.db2.gz CNYLHLZSQFLKHJ-VWLOTQADSA-N 1 1 500.606 5.493 50 30 KKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000070687320 553606697 /nfs/dbraw/zinc/60/66/97/553606697.db2.gz PFHSYTOKTREZFF-HYKNWDOASA-N 1 1 561.694 6.353 50 30 biogenic KKEAMO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1)c1ccccc1 ZINC000023450507 553781942 /nfs/dbraw/zinc/78/19/42/553781942.db2.gz FIJXCDLDFWFFOA-LQJZCPKCSA-N 1 1 536.720 5.754 50 30 KKEAMO Cc1cc(C)c(NC(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)=[NH+]c2c(C)cc(C)cc2C)c(C)c1 ZINC000026779951 553821232 /nfs/dbraw/zinc/82/12/32/553821232.db2.gz INQGWPLDTKAKGZ-UHFFFAOYSA-N 1 1 518.727 6.923 50 30 KKEAMO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1C=Nc1ccc2oc(-c3ccccc3Cl)nc2c1 ZINC000097958873 553858354 /nfs/dbraw/zinc/85/83/54/553858354.db2.gz YWOBDDVXWNSFSP-DEJZSQNOSA-N 1 1 520.898 9.039 50 30 KKEAMO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1C=Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 ZINC000033354864 553931936 /nfs/dbraw/zinc/93/19/36/553931936.db2.gz ZNBMRTXZCLHBGL-HQEQJGOVSA-N 1 1 555.343 9.692 50 30 KKEAMO CCCCCCCCn1c(=S)n(CN2CC[NH+](C/C=C/c3ccccc3)CC2)nc1-c1ccc(Cl)cc1 ZINC000097980635 553990403 /nfs/dbraw/zinc/99/04/03/553990403.db2.gz SBRUAKYDACPSDL-SDNWHVSQSA-N 1 1 538.205 7.383 50 30 KKEAMO N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102415347 554924978 /nfs/dbraw/zinc/92/49/78/554924978.db2.gz PTSOMGATIKQABH-PMERELPUSA-N 1 1 566.709 5.507 50 30 KKEAMO CCCCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1 ZINC000102995710 555195191 /nfs/dbraw/zinc/19/51/91/555195191.db2.gz BCGUPMJLDZDANU-UHFFFAOYSA-N 1 1 529.697 5.249 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102999893 555199760 /nfs/dbraw/zinc/19/97/60/555199760.db2.gz OGBMAHLXRJCJGY-WJOKGBTCSA-N 1 1 523.787 6.287 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102999893 555199762 /nfs/dbraw/zinc/19/97/62/555199762.db2.gz OGBMAHLXRJCJGY-WJOKGBTCSA-N 1 1 523.787 6.287 50 30 KKEAMO CC(C)N(C[C@@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435298 555417704 /nfs/dbraw/zinc/41/77/04/555417704.db2.gz YHXNOUXVXYQOQJ-WNCULLNHSA-N 1 1 566.561 7.630 50 30 KKEAMO CCCOc1ccc(C[NH+]2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)c(C#N)c1 ZINC000136992118 571449961 /nfs/dbraw/zinc/44/99/61/571449961.db2.gz SZGBPETZBZZNGB-UHFFFAOYSA-N 1 1 608.579 7.292 50 30 KKEAMO O=C(c1c[nH+]ccc1N1CCCC1)N1CCC[C@H]1C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000150353443 571462774 /nfs/dbraw/zinc/46/27/74/571462774.db2.gz LVJPWYSGCCTYAC-VWLOTQADSA-N 1 1 699.536 8.298 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccccc3Cl)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccccc3Cl)[NH+]=C(N)N2)cc1C#N ZINC000150426288 571490633 /nfs/dbraw/zinc/49/06/33/571490633.db2.gz AGAUWDLUJMBRTQ-CZNDPXEESA-N 1 1 809.769 5.616 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000169680893 571557185 /nfs/dbraw/zinc/55/71/85/571557185.db2.gz WAHSUWCBRVZLHN-VVFBEHOQSA-N 1 1 523.787 6.204 50 30 KKEAMO O=C1/C(=N\c2ccc(/N=C3/c4ccccc4N(CN4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000226761491 572140464 /nfs/dbraw/zinc/14/04/64/572140464.db2.gz PSWRQKDUKFVDAN-CMNCGKLHSA-N 1 1 742.928 6.172 50 30 KKEAMO CC(C)N(C[C@@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248033295 572252867 /nfs/dbraw/zinc/25/28/67/572252867.db2.gz YHXNOUXVXYQOQJ-HOFKKMOUSA-N 1 1 566.561 7.630 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@H]1C ZINC000248056288 572252975 /nfs/dbraw/zinc/25/29/75/572252975.db2.gz BYUDPCLHQGHAGR-AYWVHJORSA-N 1 1 509.760 5.814 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@H]1C ZINC000248056288 572252976 /nfs/dbraw/zinc/25/29/76/572252976.db2.gz BYUDPCLHQGHAGR-AYWVHJORSA-N 1 1 509.760 5.814 50 30 KKEAMO O=c1c2c3c(sc2nc(NN=Cc2ccc(Cl)cc2)n1Cc1ccccc1)C[N@H+](Cc1ccccc1)CC3 ZINC000252618590 572269122 /nfs/dbraw/zinc/26/91/22/572269122.db2.gz LIBJBPQBPUHWSU-UHFFFAOYSA-N 1 1 540.092 6.164 50 30 KKEAMO O=c1c2c3c(sc2nc(NN=Cc2ccc(Cl)cc2)n1Cc1ccccc1)C[N@@H+](Cc1ccccc1)CC3 ZINC000252618590 572269125 /nfs/dbraw/zinc/26/91/25/572269125.db2.gz LIBJBPQBPUHWSU-UHFFFAOYSA-N 1 1 540.092 6.164 50 30 KKEAMO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000253504789 572296747 /nfs/dbraw/zinc/29/67/47/572296747.db2.gz DUWJWUDMHJCAJI-HRTUZWMSSA-N 1 1 589.865 6.487 50 30 KKEAMO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@H+]1C ZINC000253504798 572296765 /nfs/dbraw/zinc/29/67/65/572296765.db2.gz DUWJWUDMHJCAJI-VMRCNRFDSA-N 1 1 589.865 6.487 50 30 KKEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596113 1071283553 /nfs/dbraw/zinc/28/35/53/1071283553.db2.gz MLENNGHSIKYQRU-HONJXVLYSA-N 1 1 683.198 5.361 50 30 KKEAMO Cc1c(NC(=O)ONC(=[NH2+])c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000012369844 553360179 /nfs/dbraw/zinc/36/01/79/553360179.db2.gz NGQABKMDDPRKEE-UHFFFAOYSA-N 1 1 510.885 5.187 50 30 KKEAMO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N=NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012563621 553395781 /nfs/dbraw/zinc/39/57/81/553395781.db2.gz VEMIOFQGKZEPSJ-UHFFFAOYSA-N 1 1 514.007 5.113 50 30 KKEAMO COc1ccc(CCNc2nc(N3CCCCC3)c(C#N)c3c2C[N@H+](Cc2ccccc2)CC3)cc1OC ZINC000013510640 553467301 /nfs/dbraw/zinc/46/73/01/553467301.db2.gz RURAPAXMHVNTPP-UHFFFAOYSA-N 1 1 511.670 5.174 50 30 KKEAMO COc1ccc(CCNc2nc(N3CCCCC3)c(C#N)c3c2C[N@@H+](Cc2ccccc2)CC3)cc1OC ZINC000013510640 553467302 /nfs/dbraw/zinc/46/73/02/553467302.db2.gz RURAPAXMHVNTPP-UHFFFAOYSA-N 1 1 511.670 5.174 50 30 KKEAMO O=C1C=CC(=[NH+]Nc2ccc(Cl)cc2)C=C1C=Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ZINC000027496556 553826350 /nfs/dbraw/zinc/82/63/50/553826350.db2.gz MWBBEXOXWXMPHK-ZWBTVFMKSA-N 1 1 501.373 8.597 50 30 KKEAMO CN1CCN(c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1 ZINC000029747835 553848909 /nfs/dbraw/zinc/84/89/09/553848909.db2.gz FQUKFMFDNFEEMA-UMSFTDKQSA-N 1 1 594.760 5.561 50 30 KKEAMO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[N@@H+](Cc3ccccc3)C4)cc2)C1 ZINC000097963470 553890538 /nfs/dbraw/zinc/89/05/38/553890538.db2.gz RHKHDMMOSUOURN-NHCUHLMSSA-N 1 1 548.734 5.097 50 30 KKEAMO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[N@H+](Cc3ccccc3)C4)cc2)C1 ZINC000097963470 553890540 /nfs/dbraw/zinc/89/05/40/553890540.db2.gz RHKHDMMOSUOURN-NHCUHLMSSA-N 1 1 548.734 5.097 50 30 KKEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306067 554215715 /nfs/dbraw/zinc/21/57/15/554215715.db2.gz PJLRHLCQBRVUSY-HSZRJFAPSA-N 1 1 503.599 5.047 50 30 KKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306067 554215717 /nfs/dbraw/zinc/21/57/17/554215717.db2.gz PJLRHLCQBRVUSY-HSZRJFAPSA-N 1 1 503.599 5.047 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101671238 554824678 /nfs/dbraw/zinc/82/46/78/554824678.db2.gz FQVKUEBUIQEIRS-BANVDVKSSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101671238 554824680 /nfs/dbraw/zinc/82/46/80/554824680.db2.gz FQVKUEBUIQEIRS-BANVDVKSSA-N 1 1 554.046 5.228 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102999875 555199794 /nfs/dbraw/zinc/19/97/94/555199794.db2.gz AYVSAFKWORKBFJ-XIFFEERXSA-N 1 1 551.841 7.068 50 30 KKEAMO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000103660515 555461599 /nfs/dbraw/zinc/46/15/99/555461599.db2.gz STZYTFJPGGDRJD-GMVYAVPVSA-N 1 1 517.776 5.251 50 30 world KKEAMO Cc1nccn1C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5cc[nH+]c5C)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000095563937 562764111 /nfs/dbraw/zinc/76/41/11/562764111.db2.gz SKOPAXHHEKDKBL-MDHLVLOMSA-N 1 1 610.887 8.714 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)cc3)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)cc3)N=C(N)N2)cc1C#N ZINC000150426968 571491465 /nfs/dbraw/zinc/49/14/65/571491465.db2.gz BVWGGTGCCJYKLU-LQJZCPKCSA-N 1 1 809.769 5.616 50 30 KKEAMO COc1cc(C(=O)NC[C@@H]2C[C@@H](OC(=O)c3ccc(OC4CCCC4)c(OC)c3)C[N@@H+]2C)ccc1OC1CCCC1 ZINC000328596988 572146004 /nfs/dbraw/zinc/14/60/04/572146004.db2.gz CFGZBQJGKSQRFC-JYFHCDHNSA-N 1 1 566.695 5.581 50 30 KKEAMO COc1cc(C(=O)NC[C@@H]2C[C@@H](OC(=O)c3ccc(OC4CCCC4)c(OC)c3)C[N@H+]2C)ccc1OC1CCCC1 ZINC000328596988 572146009 /nfs/dbraw/zinc/14/60/09/572146009.db2.gz CFGZBQJGKSQRFC-JYFHCDHNSA-N 1 1 566.695 5.581 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229616088 572156900 /nfs/dbraw/zinc/15/69/00/572156900.db2.gz VHOGVTWOODQXFF-NWDGNEFISA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229616088 572156903 /nfs/dbraw/zinc/15/69/03/572156903.db2.gz VHOGVTWOODQXFF-NWDGNEFISA-N 1 1 554.046 5.228 50 30 KKEAMO COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000230001782 572177724 /nfs/dbraw/zinc/17/77/24/572177724.db2.gz ACOPNLVBXTWJQM-XMFJDCMESA-N 1 1 581.628 5.579 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000247859940 572246499 /nfs/dbraw/zinc/24/64/99/572246499.db2.gz ZKTGFBFBWWLPCC-GYOFENNSSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000247859940 572246501 /nfs/dbraw/zinc/24/65/01/572246501.db2.gz ZKTGFBFBWWLPCC-GYOFENNSSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000247935126 572249879 /nfs/dbraw/zinc/24/98/79/572249879.db2.gz RURKFXVOKVQKIX-GYOFENNSSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000247935126 572249880 /nfs/dbraw/zinc/24/98/80/572249880.db2.gz RURKFXVOKVQKIX-GYOFENNSSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000247942380 572250263 /nfs/dbraw/zinc/25/02/63/572250263.db2.gz VHOGVTWOODQXFF-MCZNPFQCSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000247942380 572250265 /nfs/dbraw/zinc/25/02/65/572250265.db2.gz VHOGVTWOODQXFF-MCZNPFQCSA-N 1 1 554.046 5.228 50 30 KKEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596118 1071283877 /nfs/dbraw/zinc/28/38/77/1071283877.db2.gz MLENNGHSIKYQRU-IXURGBRSSA-N 1 1 683.198 5.361 50 30 KKEAMO CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019995671 553652917 /nfs/dbraw/zinc/65/29/17/553652917.db2.gz ASOCDOMLANQTHN-SANMLTNESA-N 1 1 518.665 5.065 50 30 KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893475 553690393 /nfs/dbraw/zinc/69/03/93/553690393.db2.gz AGIALSQRFZTBOP-RAWUVJNISA-N 1 1 551.768 6.592 50 30 biogenic KKEAMO N#Cc1c2c(sc1NC(=O)c1ccc(-c3nc4ccccc4s3)s1)C[N@H+](Cc1ccccc1)CC2 ZINC000023230154 553771733 /nfs/dbraw/zinc/77/17/33/553771733.db2.gz NCQQAPQZZOKUGG-UHFFFAOYSA-N 1 1 512.685 6.769 50 30 KKEAMO N#Cc1c2c(sc1NC(=O)c1ccc(-c3nc4ccccc4s3)s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000023230154 553771734 /nfs/dbraw/zinc/77/17/34/553771734.db2.gz NCQQAPQZZOKUGG-UHFFFAOYSA-N 1 1 512.685 6.769 50 30 KKEAMO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023440086 553778227 /nfs/dbraw/zinc/77/82/27/553778227.db2.gz GEDYIYYGUQOTNY-JGCGQSQUSA-N 1 1 522.693 5.193 50 30 KKEAMO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ZINC000027496548 553826433 /nfs/dbraw/zinc/82/64/33/553826433.db2.gz BFAVORDNHSITCX-ZWBTVFMKSA-N 1 1 501.373 8.597 50 30 KKEAMO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[N@@H+](Cc3ccccc3)C4)cc2)C1 ZINC000097963468 553890502 /nfs/dbraw/zinc/89/05/02/553890502.db2.gz RHKHDMMOSUOURN-OYRHEFFESA-N 1 1 548.734 5.097 50 30 KKEAMO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[N@H+](Cc3ccccc3)C4)cc2)C1 ZINC000097963468 553890503 /nfs/dbraw/zinc/89/05/03/553890503.db2.gz RHKHDMMOSUOURN-OYRHEFFESA-N 1 1 548.734 5.097 50 30 KKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301885 554212002 /nfs/dbraw/zinc/21/20/02/554212002.db2.gz AZVMHFPGFGBOLN-QHCPKHFHSA-N 1 1 500.039 5.411 50 30 KKEAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096934 554879706 /nfs/dbraw/zinc/87/97/06/554879706.db2.gz IUNKPUUJZYOVBE-RBJSKKJNSA-N 1 1 580.588 7.877 50 30 KKEAMO CCCCCCCCS(=O)(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000103013456 555207878 /nfs/dbraw/zinc/20/78/78/555207878.db2.gz DNRIEEFASLTSNN-NDEPHWFRSA-N 1 1 549.778 5.059 50 30 KKEAMO N#CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527753 571361781 /nfs/dbraw/zinc/36/17/81/571361781.db2.gz JMIJXPJYAZSMMS-NLCLVCPQSA-N 1 1 586.047 6.224 50 30 KKEAMO [NH2+]=C(Nc1cccc2ccccc21)SCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000104263956 571378052 /nfs/dbraw/zinc/37/80/52/571378052.db2.gz KOAGXOPMIAVTCG-SXBRIOAWSA-N 1 1 570.438 6.020 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)cc3Cl)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccc(Cl)cc3Cl)N=C(N)N2)cc1C#N ZINC000150426291 571490547 /nfs/dbraw/zinc/49/05/47/571490547.db2.gz GJTJZLDIBJEEGG-LQJZCPKCSA-N 1 1 878.659 6.923 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@@H]1C ZINC000169680766 571556955 /nfs/dbraw/zinc/55/69/55/571556955.db2.gz KELPGJRNJIWNQE-VVFBEHOQSA-N 1 1 523.787 6.204 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C ZINC000245325597 572231924 /nfs/dbraw/zinc/23/19/24/572231924.db2.gz BGSCYCIUWSYCGQ-AYWVHJORSA-N 1 1 509.760 5.896 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000247935121 572249893 /nfs/dbraw/zinc/24/98/93/572249893.db2.gz RURKFXVOKVQKIX-BJKAILTGSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000247935121 572249894 /nfs/dbraw/zinc/24/98/94/572249894.db2.gz RURKFXVOKVQKIX-BJKAILTGSA-N 1 1 554.046 5.228 50 30 KKEAMO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000253504795 572296753 /nfs/dbraw/zinc/29/67/53/572296753.db2.gz DUWJWUDMHJCAJI-IRLBGZBMSA-N 1 1 589.865 6.487 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(C)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291954 1070955732 /nfs/dbraw/zinc/95/57/32/1070955732.db2.gz AFGOANOJBNJNCP-RPWYQEBTSA-N 1 1 566.657 6.542 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291954 1070955742 /nfs/dbraw/zinc/95/57/42/1070955742.db2.gz AFGOANOJBNJNCP-RPWYQEBTSA-N 1 1 566.657 6.542 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291954 1070955747 /nfs/dbraw/zinc/95/57/47/1070955747.db2.gz AFGOANOJBNJNCP-RPWYQEBTSA-N 1 1 566.657 6.542 50 30 KKEAMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008431282 553022717 /nfs/dbraw/zinc/02/27/17/553022717.db2.gz KHTBQXMEHFNCNM-BTNCXKIJSA-N 1 1 512.694 6.726 50 30 KKEAMO CC(=[NH+]Nc1ccc(F)cc1)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1 ZINC000012362613 553359469 /nfs/dbraw/zinc/35/94/69/553359469.db2.gz PAYGGGLEZAPONF-IBBHUPRXSA-N 1 1 504.915 5.695 50 30 KKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019852668 553624047 /nfs/dbraw/zinc/62/40/47/553624047.db2.gz BHZFGTAPTFJDMP-UHFFFAOYSA-N 1 1 504.559 5.299 50 30 aggregator KKEAMO N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020358179 553642669 /nfs/dbraw/zinc/64/26/69/553642669.db2.gz GIZVNWHFPAEAAY-UHFFFAOYSA-N 1 1 519.432 6.344 50 30 KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893471 553690370 /nfs/dbraw/zinc/69/03/70/553690370.db2.gz AGIALSQRFZTBOP-XZLGBSMGSA-N 1 1 551.768 6.592 50 30 biogenic KKEAMO N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097951042 553806786 /nfs/dbraw/zinc/80/67/86/553806786.db2.gz UPPPONIAIMJMNP-MUUNZHRXSA-N 1 1 544.703 5.597 50 30 KKEAMO C=CCC[C@@H](O)C[N@H+](CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1 ZINC000035842632 554081382 /nfs/dbraw/zinc/08/13/82/554081382.db2.gz INVIRZAIWDXPGK-GDLZYMKVSA-N 1 1 517.758 6.466 50 30 KKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305391 554215355 /nfs/dbraw/zinc/21/53/55/554215355.db2.gz FIAMYXMUFKDXCL-QHCPKHFHSA-N 1 1 503.599 5.047 50 30 KKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305391 554215351 /nfs/dbraw/zinc/21/53/51/554215351.db2.gz FIAMYXMUFKDXCL-QHCPKHFHSA-N 1 1 503.599 5.047 50 30 KKEAMO CCCCCCCCCCCCCCCCCC[N@@H+](C)Cc1c(C)c2cc3c4c(c2oc1=O)CCCN4CCC3 ZINC000100781413 554472504 /nfs/dbraw/zinc/47/25/04/554472504.db2.gz AUUIYSGJPGAJRH-UHFFFAOYSA-N 1 1 550.872 9.494 50 30 biogenic KKEAMO COc1ccc(CC/N=C2/C[C@@H](c3ccccc3)[N@@H+](CCc3ccc(OC)c(OC)c3)C[C@@]2(C)O)cc1OC ZINC000101392366 554755953 /nfs/dbraw/zinc/75/59/53/554755953.db2.gz TYHNYIKMAKFKGA-KRJFJURLSA-N 1 1 532.681 5.145 50 30 KKEAMO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC ZINC000102540906 554957430 /nfs/dbraw/zinc/95/74/30/554957430.db2.gz KAVDMLRTYUTWSR-BBHPREIXSA-N 1 1 592.733 5.122 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000102996060 555195486 /nfs/dbraw/zinc/19/54/86/555195486.db2.gz KBIGMKAAQCFSKS-SSEXGKCCSA-N 1 1 509.760 5.816 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccc(C)cc2)C[C@H]1C ZINC000102996146 555195716 /nfs/dbraw/zinc/19/57/16/555195716.db2.gz WAHSUWCBRVZLHN-NJHZRGNWSA-N 1 1 523.787 6.204 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@@H]1C ZINC000102996154 555195790 /nfs/dbraw/zinc/19/57/90/555195790.db2.gz BGSCYCIUWSYCGQ-NGQVCNFZSA-N 1 1 509.760 5.896 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@@H]1C ZINC000102996182 555195846 /nfs/dbraw/zinc/19/58/46/555195846.db2.gz BYUDPCLHQGHAGR-NGQVCNFZSA-N 1 1 509.760 5.814 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@@H]1C ZINC000102996182 555195848 /nfs/dbraw/zinc/19/58/48/555195848.db2.gz BYUDPCLHQGHAGR-NGQVCNFZSA-N 1 1 509.760 5.814 50 30 KKEAMO CCCCCCCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2 ZINC000102999601 555199297 /nfs/dbraw/zinc/19/92/97/555199297.db2.gz QTMIDRTZGJRWLZ-UHFFFAOYSA-N 1 1 597.797 6.009 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000101307814 571361289 /nfs/dbraw/zinc/36/12/89/571361289.db2.gz VKCOTEQNVXYKJP-ZULBXXEESA-N 1 1 532.640 5.965 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000101307814 571361290 /nfs/dbraw/zinc/36/12/90/571361290.db2.gz VKCOTEQNVXYKJP-ZULBXXEESA-N 1 1 532.640 5.965 50 30 KKEAMO COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103528379 571361805 /nfs/dbraw/zinc/36/18/05/571361805.db2.gz ACOPNLVBXTWJQM-HATVSKDLSA-N 1 1 581.628 5.579 50 30 KKEAMO COc1ccc([C@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@@](C)(O)C[N@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000111092218 571432031 /nfs/dbraw/zinc/43/20/31/571432031.db2.gz ISFHCXVPJVRMQY-AQOMXRNBSA-N 1 1 562.707 5.154 50 30 KKEAMO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000225411287 571779281 /nfs/dbraw/zinc/77/92/81/571779281.db2.gz PAUJHKJHBSBARW-DOBADDLBSA-N 1 1 604.744 5.561 50 30 biogenic KKEAMO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000225411287 571779285 /nfs/dbraw/zinc/77/92/85/571779285.db2.gz PAUJHKJHBSBARW-DOBADDLBSA-N 1 1 604.744 5.561 50 30 biogenic KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000247942383 572250342 /nfs/dbraw/zinc/25/03/42/572250342.db2.gz VHOGVTWOODQXFF-RTXLYREFSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000247942383 572250345 /nfs/dbraw/zinc/25/03/45/572250345.db2.gz VHOGVTWOODQXFF-RTXLYREFSA-N 1 1 554.046 5.228 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@H]1C ZINC000248117465 572254141 /nfs/dbraw/zinc/25/41/41/572254141.db2.gz WAHSUWCBRVZLHN-OOWIMERYSA-N 1 1 523.787 6.204 50 30 KKEAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248214689 572256759 /nfs/dbraw/zinc/25/67/59/572256759.db2.gz FTUBFKKBHKVXAZ-CUBQBAPOSA-N 1 1 580.588 7.877 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533081 572299222 /nfs/dbraw/zinc/29/92/22/572299222.db2.gz ACCZPKBWXZLDOB-UBQWHLIOSA-N 1 1 613.887 6.491 50 30 KKEAMO CN(C)c1ccc([NH+]=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 ZINC000002192858 551791168 /nfs/dbraw/zinc/79/11/68/551791168.db2.gz OGGBQWDOTBVACS-UHFFFAOYSA-N 1 1 502.661 9.061 50 30 KKEAMO [NH2+]=C(NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000004091626 552435709 /nfs/dbraw/zinc/43/57/09/552435709.db2.gz OQSIIXUTGDYVET-UHFFFAOYSA-N 1 1 528.179 6.780 50 30 KKEAMO [NH2+]=C(Nc1ccc(Oc2ccccc2)cc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000009329737 553242398 /nfs/dbraw/zinc/24/23/98/553242398.db2.gz HBBRVXZGTBLMBO-UHFFFAOYSA-N 1 1 500.609 5.523 50 30 KKEAMO CC[NH+]1CCN(C(=O)C[C@@H](c2cn(Cc3ccc(F)cc3)c3ccccc23)c2cccc(C#N)c2Cl)CC1 ZINC000096292467 553746496 /nfs/dbraw/zinc/74/64/96/553746496.db2.gz ROZLWTWKRJKXNF-HHHXNRCGSA-N 1 1 529.059 6.040 50 30 KKEAMO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4ccsc4)c1C#N)C[N@@H+](C)CC3)CCC2 ZINC000097940203 553763699 /nfs/dbraw/zinc/76/36/99/553763699.db2.gz HHEVXONYNPFMCJ-UHFFFAOYSA-N 1 1 538.720 5.127 50 30 KKEAMO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1)c1ccccc1 ZINC000023450496 553781935 /nfs/dbraw/zinc/78/19/35/553781935.db2.gz FIJXCDLDFWFFOA-CZNDPXEESA-N 1 1 536.720 5.754 50 30 KKEAMO CC(C)(C)c1ccc(-c2nc3cc(N=CC4=CC(=[NH+]Nc5ccc(Cl)cc5)C=CC4=O)ccc3o2)cc1 ZINC000027475265 553825953 /nfs/dbraw/zinc/82/59/53/553825953.db2.gz GMDHDRLMIFGSAU-RRCVGMJBSA-N 1 1 509.009 9.317 50 30 KKEAMO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@@H+](C)C3)cc1 ZINC000097963383 553889366 /nfs/dbraw/zinc/88/93/66/553889366.db2.gz ISMDCTWWUUNRSD-UHFFFAOYSA-N 1 1 564.758 5.628 50 30 KKEAMO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@H+](C)C3)cc1 ZINC000097963383 553889368 /nfs/dbraw/zinc/88/93/68/553889368.db2.gz ISMDCTWWUUNRSD-UHFFFAOYSA-N 1 1 564.758 5.628 50 30 KKEAMO Cc1ccc2nc(-c3ccc(C)c(N=CC4=CC(=[NH+]Nc5cccc(Br)c5)C=CC4=O)c3)oc2c1 ZINC000100428481 554390253 /nfs/dbraw/zinc/39/02/53/554390253.db2.gz YPHOZUXZWBCEAY-ZWBTVFMKSA-N 1 1 525.406 8.746 50 30 KKEAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096888 554879679 /nfs/dbraw/zinc/87/96/79/554879679.db2.gz FTUBFKKBHKVXAZ-UFHPHHKVSA-N 1 1 580.588 7.877 50 30 KKEAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096960 554879754 /nfs/dbraw/zinc/87/97/54/554879754.db2.gz RUIYJHFRUHGXNR-RPLLCQBOSA-N 1 1 580.588 7.877 50 30 KKEAMO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102564306 554969448 /nfs/dbraw/zinc/96/94/48/554969448.db2.gz PZNROVYMGXBGRG-WZEFDDPJSA-N 1 1 529.637 5.288 50 30 KKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102996020 555195404 /nfs/dbraw/zinc/19/54/04/555195404.db2.gz IOYBYRDGTTVLID-PMERELPUSA-N 1 1 509.760 5.897 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@H]1C ZINC000102996162 555195825 /nfs/dbraw/zinc/19/58/25/555195825.db2.gz KELPGJRNJIWNQE-NJHZRGNWSA-N 1 1 523.787 6.204 50 30 KKEAMO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@H+]3CCc4ccccc4C3)c2c1 ZINC000103001170 555201312 /nfs/dbraw/zinc/20/13/12/555201312.db2.gz FPPNAWPOEDZOHL-UHFFFAOYSA-N 1 1 529.813 9.189 50 30 KKEAMO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103030426 555218634 /nfs/dbraw/zinc/21/86/34/555218634.db2.gz IXDKKKNOGTVPDK-DSPMFFIESA-N 1 1 534.704 5.364 50 30 KKEAMO C[C@H](NC(=O)c1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1)c1ccccc1 ZINC000104430764 562825140 /nfs/dbraw/zinc/82/51/40/562825140.db2.gz NSXAIBDSVMYMTA-RZNUHJJPSA-N 1 1 557.698 5.420 50 30 KKEAMO COc1ccc(CC/N=C2/C[C@H](c3ccccc3)[N@@H+](CCc3ccc(OC)c(OC)c3)C[C@@]2(C)O)cc1OC ZINC000111092227 571432024 /nfs/dbraw/zinc/43/20/24/571432024.db2.gz TYHNYIKMAKFKGA-IQIGRDRVSA-N 1 1 532.681 5.145 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3cccc(Cl)c3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3cccc(Cl)c3)[NH+]=C(N)N2)cc1C#N ZINC000150426867 571491166 /nfs/dbraw/zinc/49/11/66/571491166.db2.gz ZTKQTKYHAZBQQF-CZNDPXEESA-N 1 1 809.769 5.616 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000229653157 572159094 /nfs/dbraw/zinc/15/90/94/572159094.db2.gz ZKTGFBFBWWLPCC-XGRPBWIBSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000229653157 572159096 /nfs/dbraw/zinc/15/90/96/572159096.db2.gz ZKTGFBFBWWLPCC-XGRPBWIBSA-N 1 1 554.046 5.228 50 30 KKEAMO O=C(N1CC[N@H+]2CCC[C@@H]2C1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000229919022 572169654 /nfs/dbraw/zinc/16/96/54/572169654.db2.gz UPARLCATMBKQTO-BCMRRPTOSA-N 1 1 604.257 5.166 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000247819112 572245673 /nfs/dbraw/zinc/24/56/73/572245673.db2.gz FQVKUEBUIQEIRS-MCZNPFQCSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000247819112 572245676 /nfs/dbraw/zinc/24/56/76/572245676.db2.gz FQVKUEBUIQEIRS-MCZNPFQCSA-N 1 1 554.046 5.228 50 30 KKEAMO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@H+]1C ZINC000253504800 572296743 /nfs/dbraw/zinc/29/67/43/572296743.db2.gz DUWJWUDMHJCAJI-WAYZIVPPSA-N 1 1 589.865 6.487 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533080 572299230 /nfs/dbraw/zinc/29/92/30/572299230.db2.gz ACCZPKBWXZLDOB-KXPVWPFZSA-N 1 1 613.887 6.491 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292011 1070955481 /nfs/dbraw/zinc/95/54/81/1070955481.db2.gz NEVLUENNIWCDLF-RPWYQEBTSA-N 1 1 582.656 6.242 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292072 1070955608 /nfs/dbraw/zinc/95/56/08/1070955608.db2.gz QVSAXPHWDZSNGS-UOWMXVQPSA-N 1 1 552.630 6.233 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292072 1070955618 /nfs/dbraw/zinc/95/56/18/1070955618.db2.gz QVSAXPHWDZSNGS-UOWMXVQPSA-N 1 1 552.630 6.233 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292072 1070955628 /nfs/dbraw/zinc/95/56/28/1070955628.db2.gz QVSAXPHWDZSNGS-UOWMXVQPSA-N 1 1 552.630 6.233 50 30 KKEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596472 1071283580 /nfs/dbraw/zinc/28/35/80/1071283580.db2.gz VLGWVBZUDGGYMY-PXHCOSFKSA-N 1 1 765.212 5.022 50 30 KKEAMO CCN(CC)c1ccc(/C=C2\CCC(C=[NH+]N3CCN(c4ccc(C)cc4)CC3)=C2N2CCOCC2)cc1 ZINC000254291155 1072843823 /nfs/dbraw/zinc/84/38/23/1072843823.db2.gz VNVQYRLFJQKVAW-NDNOUAQPSA-N 1 1 513.730 5.413 50 30 KKEAMO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4ccsc4)c1C#N)C[N@@H+](C)CC3)CCCC2 ZINC000008451118 553060399 /nfs/dbraw/zinc/06/03/99/553060399.db2.gz VTTWKMNUSXIJNH-UHFFFAOYSA-N 1 1 552.747 5.517 50 30 KKEAMO O=C1C=CC(=[NH+]Nc2cccc(Br)c2)C=C1C=Nc1cccc(-c2nc3ccccc3s2)c1 ZINC000018116850 553604996 /nfs/dbraw/zinc/60/49/96/553604996.db2.gz HGPIYAMQXTUOQI-SHMJXLNPSA-N 1 1 513.420 8.597 50 30 KKEAMO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4cccs4)c1C#N)C[N@@H+](C)CC3)CCC2 ZINC000097940192 553763856 /nfs/dbraw/zinc/76/38/56/553763856.db2.gz GALLZXWUSLNBMX-UHFFFAOYSA-N 1 1 538.720 5.127 50 30 KKEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301676 554211417 /nfs/dbraw/zinc/21/14/17/554211417.db2.gz WYFYFOCRWPEUBP-QHCPKHFHSA-N 1 1 500.039 5.411 50 30 KKEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306064 554215342 /nfs/dbraw/zinc/21/53/42/554215342.db2.gz PJLRHLCQBRVUSY-QHCPKHFHSA-N 1 1 503.599 5.047 50 30 KKEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306064 554215338 /nfs/dbraw/zinc/21/53/38/554215338.db2.gz PJLRHLCQBRVUSY-QHCPKHFHSA-N 1 1 503.599 5.047 50 30 KKEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305394 554215537 /nfs/dbraw/zinc/21/55/37/554215537.db2.gz FIAMYXMUFKDXCL-HSZRJFAPSA-N 1 1 503.599 5.047 50 30 KKEAMO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305394 554215541 /nfs/dbraw/zinc/21/55/41/554215541.db2.gz FIAMYXMUFKDXCL-HSZRJFAPSA-N 1 1 503.599 5.047 50 30 KKEAMO COc1ccc2c(CCNC(=NC(=O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000101381741 554748500 /nfs/dbraw/zinc/74/85/00/554748500.db2.gz LXJOJOLDNPRJMV-UHFFFAOYSA-N 1 1 630.797 5.117 50 30 KKEAMO N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102415351 554924941 /nfs/dbraw/zinc/92/49/41/554924941.db2.gz PTSOMGATIKQABH-SSEXGKCCSA-N 1 1 566.709 5.507 50 30 KKEAMO CCCCCN(CC#Cc1ccc(C#CC[N@H+](CCCCC)Cc2ccccc2Cl)cc1)Cc1ccccc1Cl ZINC000102613375 554982864 /nfs/dbraw/zinc/98/28/64/554982864.db2.gz DVIMWMBRVGJLFF-UHFFFAOYSA-N 1 1 573.652 9.081 50 30 KKEAMO CCCCCN(CC#Cc1ccc(C#CC[N@@H+](CCCCC)Cc2ccccc2Cl)cc1)Cc1ccccc1Cl ZINC000102613375 554982865 /nfs/dbraw/zinc/98/28/65/554982865.db2.gz DVIMWMBRVGJLFF-UHFFFAOYSA-N 1 1 573.652 9.081 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102999887 555199779 /nfs/dbraw/zinc/19/97/79/555199779.db2.gz FYXGDAQPWFLZIW-JGCGQSQUSA-N 1 1 537.814 6.677 50 30 KKEAMO CC(C)N(C[C@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435300 555417708 /nfs/dbraw/zinc/41/77/08/555417708.db2.gz YHXNOUXVXYQOQJ-YIXXDRMTSA-N 1 1 566.561 7.630 50 30 KKEAMO COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5cc[nH+]c5C)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000095560829 562763196 /nfs/dbraw/zinc/76/31/96/562763196.db2.gz GKNSSJMHLJTIOC-TWGPPZMPSA-N 1 1 560.823 8.042 50 30 KKEAMO O=c1c(C=[NH+]CCC[NH+]2CCOCC2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000104258194 571378004 /nfs/dbraw/zinc/37/80/04/571378004.db2.gz FPBWJODHTPONTH-JVWAILMASA-N 1 1 528.103 5.275 50 30 KKEAMO [NH2+]=C(Nc1cccc2ccccc21)SCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(I)cc1 ZINC000150598541 571522328 /nfs/dbraw/zinc/52/23/28/571522328.db2.gz FWDZXHMZHIBVTQ-WMMMYUQOSA-N 1 1 627.444 5.318 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@@H]1C ZINC000169680855 571556920 /nfs/dbraw/zinc/55/69/20/571556920.db2.gz BYUDPCLHQGHAGR-QABMSTFYSA-N 1 1 509.760 5.814 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@@H]1C ZINC000169680855 571556921 /nfs/dbraw/zinc/55/69/21/571556921.db2.gz BYUDPCLHQGHAGR-QABMSTFYSA-N 1 1 509.760 5.814 50 30 KKEAMO O=C(N1CC[N@H+]2CCC[C@@H]2C1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000229919009 572169738 /nfs/dbraw/zinc/16/97/38/572169738.db2.gz UPARLCATMBKQTO-HDBBIHSSSA-N 1 1 604.257 5.166 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000247859937 572246585 /nfs/dbraw/zinc/24/65/85/572246585.db2.gz ZKTGFBFBWWLPCC-BJKAILTGSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000247859937 572246586 /nfs/dbraw/zinc/24/65/86/572246586.db2.gz ZKTGFBFBWWLPCC-BJKAILTGSA-N 1 1 554.046 5.228 50 30 KKEAMO CC(C)N(C[C@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248033300 572252815 /nfs/dbraw/zinc/25/28/15/572252815.db2.gz YHXNOUXVXYQOQJ-KCWPFWIISA-N 1 1 566.561 7.630 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253504053 572296355 /nfs/dbraw/zinc/29/63/55/572296355.db2.gz ACCZPKBWXZLDOB-WGMQKKNTSA-N 1 1 613.887 6.491 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292094 1070955927 /nfs/dbraw/zinc/95/59/27/1070955927.db2.gz VMAJAJGGLRIGEJ-KCQQKVKYSA-N 1 1 553.618 5.628 50 30 KKEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596101 1071283795 /nfs/dbraw/zinc/28/37/95/1071283795.db2.gz MAMIQXKNIOZGJX-ADWAARGASA-N 1 1 736.605 6.410 50 30 KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893497 553690382 /nfs/dbraw/zinc/69/03/82/553690382.db2.gz SOOCNOSNEVGYEV-OUDZLNJNSA-N 1 1 537.741 6.202 50 30 biogenic KKEAMO CCOc1cc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc(OCC)c1OCC ZINC000023153753 553770716 /nfs/dbraw/zinc/77/07/16/553770716.db2.gz MFHOQUNKRSPDRD-UHFFFAOYSA-N 1 1 505.640 5.626 50 30 KKEAMO CCOc1cc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc(OCC)c1OCC ZINC000023153753 553770717 /nfs/dbraw/zinc/77/07/17/553770717.db2.gz MFHOQUNKRSPDRD-UHFFFAOYSA-N 1 1 505.640 5.626 50 30 KKEAMO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1)c1ccccc1 ZINC000023450500 553781916 /nfs/dbraw/zinc/78/19/16/553781916.db2.gz FIJXCDLDFWFFOA-JHOUSYSJSA-N 1 1 536.720 5.754 50 30 KKEAMO CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097952033 553812789 /nfs/dbraw/zinc/81/27/89/553812789.db2.gz HOOOLUXTPUTKRW-MUUNZHRXSA-N 1 1 546.719 5.845 50 30 KKEAMO CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000097963466 553890492 /nfs/dbraw/zinc/89/04/92/553890492.db2.gz NOPRJLVVGVDYGS-UHFFFAOYSA-N 1 1 564.777 5.733 50 30 KKEAMO CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000097963466 553890493 /nfs/dbraw/zinc/89/04/93/553890493.db2.gz NOPRJLVVGVDYGS-UHFFFAOYSA-N 1 1 564.777 5.733 50 30 KKEAMO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000097986525 554024956 /nfs/dbraw/zinc/02/49/56/554024956.db2.gz BBQXGUBRUJXSRB-UHFFFAOYSA-N 1 1 570.740 5.641 50 30 KKEAMO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000097986525 554024958 /nfs/dbraw/zinc/02/49/58/554024958.db2.gz BBQXGUBRUJXSRB-UHFFFAOYSA-N 1 1 570.740 5.641 50 30 KKEAMO CCOc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OCC ZINC000097999707 554045390 /nfs/dbraw/zinc/04/53/90/554045390.db2.gz BYLPBGJSTLSQPW-YTTGMZPUSA-N 1 1 654.815 6.305 50 30 KKEAMO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1Cc1ccccc1Cl ZINC000050860671 554327872 /nfs/dbraw/zinc/32/78/72/554327872.db2.gz VPXVADFDRYAVFF-UHFFFAOYSA-N 1 1 540.498 6.887 50 30 KKEAMO N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102176797 554892523 /nfs/dbraw/zinc/89/25/23/554892523.db2.gz ULVADSDUHSBICF-GDLZYMKVSA-N 1 1 552.682 5.465 50 30 KKEAMO CCCCCCCCCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1 ZINC000103000638 555200500 /nfs/dbraw/zinc/20/05/00/555200500.db2.gz SQTSYKNUAYZRCI-UHFFFAOYSA-N 1 1 599.832 7.200 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCN(c2nc(C[N@@H+](CC)Cc3ccccc3)cc(=O)[nH]2)CC1 ZINC000103127170 555295323 /nfs/dbraw/zinc/29/53/23/555295323.db2.gz BQQONAXUDOWJPH-UHFFFAOYSA-N 1 1 509.739 5.362 50 30 KKEAMO COc1ccc([C@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@](C)(O)C[N@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000111092222 571431979 /nfs/dbraw/zinc/43/19/79/571431979.db2.gz ISFHCXVPJVRMQY-BWZFVGCASA-N 1 1 562.707 5.154 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229615847 572156949 /nfs/dbraw/zinc/15/69/49/572156949.db2.gz OWTNSYHQBBCHRP-NWDGNEFISA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229615847 572156954 /nfs/dbraw/zinc/15/69/54/572156954.db2.gz OWTNSYHQBBCHRP-NWDGNEFISA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000247819117 572245693 /nfs/dbraw/zinc/24/56/93/572245693.db2.gz FQVKUEBUIQEIRS-RTXLYREFSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000247819117 572245695 /nfs/dbraw/zinc/24/56/95/572245695.db2.gz FQVKUEBUIQEIRS-RTXLYREFSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000248336754 572258298 /nfs/dbraw/zinc/25/82/98/572258298.db2.gz OWTNSYHQBBCHRP-RTXLYREFSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000248336754 572258299 /nfs/dbraw/zinc/25/82/99/572258299.db2.gz OWTNSYHQBBCHRP-RTXLYREFSA-N 1 1 554.046 5.228 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253504048 572296379 /nfs/dbraw/zinc/29/63/79/572296379.db2.gz ACCZPKBWXZLDOB-BXBKVFPJSA-N 1 1 613.887 6.491 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253504061 572296398 /nfs/dbraw/zinc/29/63/98/572296398.db2.gz ACCZPKBWXZLDOB-XYEUNPBLSA-N 1 1 613.887 6.491 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253506352 572297357 /nfs/dbraw/zinc/29/73/57/572297357.db2.gz SWIPWMRPXBNGGV-LXCQMJIHSA-N 1 1 643.913 6.499 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000253533332 572299343 /nfs/dbraw/zinc/29/93/43/572299343.db2.gz HYHFNIUSIBDVRR-ACWDHZPRSA-N 1 1 619.891 6.496 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292106 1070955702 /nfs/dbraw/zinc/95/57/02/1070955702.db2.gz VMAJAJGGLRIGEJ-CXNUKBDRSA-N 1 1 553.618 5.628 50 30 KKEAMO Cc1ccc(-n2c(SC/C(Nc3ccccc3)=[NH+]/c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1Cl ZINC000002616036 552136773 /nfs/dbraw/zinc/13/67/73/552136773.db2.gz CNPVBOYTCIEZKB-UHFFFAOYSA-N 1 1 544.511 8.484 50 30 KKEAMO C/C(=[NH+]\OCc1ccc(Cl)cc1)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000012350969 553359200 /nfs/dbraw/zinc/35/92/00/553359200.db2.gz NJSGLOVCTJVKMM-VTNSRFBWSA-N 1 1 523.386 6.675 50 30 KKEAMO COc1c(Br)cc(C(=[NH2+])NOC(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)cc1Br ZINC000095704533 553708991 /nfs/dbraw/zinc/70/89/91/553708991.db2.gz RSIAQMGOUNZDJA-UHFFFAOYSA-N 1 1 578.044 5.968 50 30 KKEAMO CC[NH+]1CCN(C(=O)C[C@H](c2cn(Cc3ccc(F)cc3)c3ccccc23)c2cccc(C#N)c2Cl)CC1 ZINC000096292466 553746549 /nfs/dbraw/zinc/74/65/49/553746549.db2.gz ROZLWTWKRJKXNF-MHZLTWQESA-N 1 1 529.059 6.040 50 30 KKEAMO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023308032 553772298 /nfs/dbraw/zinc/77/22/98/553772298.db2.gz ACTUSFZTDBVJEM-HKBQPEDESA-N 1 1 514.714 5.531 50 30 KKEAMO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023440089 553778187 /nfs/dbraw/zinc/77/81/87/553778187.db2.gz GEDYIYYGUQOTNY-YTTGMZPUSA-N 1 1 522.693 5.193 50 30 KKEAMO CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000097949632 553802541 /nfs/dbraw/zinc/80/25/41/553802541.db2.gz TTZXPGUVGPJMRM-UHFFFAOYSA-N 1 1 517.764 7.127 50 30 KKEAMO CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000097949632 553802544 /nfs/dbraw/zinc/80/25/44/553802544.db2.gz TTZXPGUVGPJMRM-UHFFFAOYSA-N 1 1 517.764 7.127 50 30 KKEAMO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4cccs4)c1C#N)C[N@@H+](C)CC3)CCCC2 ZINC000033353778 553927067 /nfs/dbraw/zinc/92/70/67/553927067.db2.gz GLBIRVVZGXTCIJ-UHFFFAOYSA-N 1 1 552.747 5.517 50 30 KKEAMO CCOc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OCC ZINC000097999708 554045367 /nfs/dbraw/zinc/04/53/67/554045367.db2.gz BYLPBGJSTLSQPW-JGCGQSQUSA-N 1 1 654.815 6.305 50 30 KKEAMO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000100013500 554181047 /nfs/dbraw/zinc/18/10/47/554181047.db2.gz STZYTFJPGGDRJD-NHUWBDDWSA-N 1 1 517.776 5.251 50 30 fda KKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301887 554211967 /nfs/dbraw/zinc/21/19/67/554211967.db2.gz AZVMHFPGFGBOLN-HSZRJFAPSA-N 1 1 500.039 5.411 50 30 KKEAMO COc1ccc([C@@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@@](C)(O)C[N@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000101392368 554755950 /nfs/dbraw/zinc/75/59/50/554755950.db2.gz ISFHCXVPJVRMQY-MBJPJXRYSA-N 1 1 562.707 5.154 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101543497 554795964 /nfs/dbraw/zinc/79/59/64/554795964.db2.gz RURKFXVOKVQKIX-IHAJHMTMSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101543497 554795966 /nfs/dbraw/zinc/79/59/66/554795966.db2.gz RURKFXVOKVQKIX-IHAJHMTMSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101672997 554826602 /nfs/dbraw/zinc/82/66/02/554826602.db2.gz VHOGVTWOODQXFF-BANVDVKSSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101672997 554826604 /nfs/dbraw/zinc/82/66/04/554826604.db2.gz VHOGVTWOODQXFF-BANVDVKSSA-N 1 1 554.046 5.228 50 30 KKEAMO N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102176792 554892497 /nfs/dbraw/zinc/89/24/97/554892497.db2.gz ULVADSDUHSBICF-LJAQVGFWSA-N 1 1 552.682 5.465 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3cccc(Cl)c3)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3cccc(Cl)c3)N=C(N)N2)cc1C#N ZINC000150426855 571491137 /nfs/dbraw/zinc/49/11/37/571491137.db2.gz ZTKQTKYHAZBQQF-LQJZCPKCSA-N 1 1 809.769 5.616 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3cccc(Cl)c3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3cccc(Cl)c3)[NH+]=C(N)N2)cc1C#N ZINC000150426860 571491148 /nfs/dbraw/zinc/49/11/48/571491148.db2.gz ZTKQTKYHAZBQQF-CZFRINIUSA-N 1 1 809.769 5.616 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3cccc(Cl)c3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3cccc(Cl)c3)[NH+]=C(N)N2)cc1C#N ZINC000150426860 571491149 /nfs/dbraw/zinc/49/11/49/571491149.db2.gz ZTKQTKYHAZBQQF-CZFRINIUSA-N 1 1 809.769 5.616 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccc(Cl)cc3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccc(Cl)cc3)[NH+]=C(N)N2)cc1C#N ZINC000150426984 571491337 /nfs/dbraw/zinc/49/13/37/571491337.db2.gz BVWGGTGCCJYKLU-CZNDPXEESA-N 1 1 809.769 5.616 50 30 KKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC[C@@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000217459162 571601624 /nfs/dbraw/zinc/60/16/24/571601624.db2.gz PFHSYTOKTREZFF-DNENDTCVSA-N 1 1 561.694 6.353 50 30 biogenic KKEAMO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000225411244 571779248 /nfs/dbraw/zinc/77/92/48/571779248.db2.gz PAUJHKJHBSBARW-AZIXZEHSSA-N 1 1 604.744 5.561 50 30 biogenic KKEAMO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000225411244 571779251 /nfs/dbraw/zinc/77/92/51/571779251.db2.gz PAUJHKJHBSBARW-AZIXZEHSSA-N 1 1 604.744 5.561 50 30 biogenic KKEAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2C(F)(F)F)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248249732 572257100 /nfs/dbraw/zinc/25/71/00/572257100.db2.gz RUIYJHFRUHGXNR-SQHAQQRYSA-N 1 1 580.588 7.877 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253506349 572297331 /nfs/dbraw/zinc/29/73/31/572297331.db2.gz SWIPWMRPXBNGGV-HATDNFERSA-N 1 1 643.913 6.499 50 30 KKEAMO C[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@H+]1C ZINC000253533249 572299350 /nfs/dbraw/zinc/29/93/50/572299350.db2.gz DUWJWUDMHJCAJI-JTYWTGPQSA-N 1 1 589.865 6.487 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533859 572299670 /nfs/dbraw/zinc/29/96/70/572299670.db2.gz SWIPWMRPXBNGGV-LDLRCQPESA-N 1 1 643.913 6.499 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292031 1070955851 /nfs/dbraw/zinc/95/58/51/1070955851.db2.gz WQOUMRROBOJZLD-HATVSKDLSA-N 1 1 597.627 6.141 50 30 KKEAMO O=c1c2c(-c3ccccc3)csc2nc2n1C/C(=[NH+]/Cc1ccc3c(c1)OCO3)N(Cc1ccc3c(c1)OCO3)C2 ZINC000102851624 1071304342 /nfs/dbraw/zinc/30/43/42/1071304342.db2.gz VYBKOZWFPNAELX-MXNGAVTRSA-N 1 1 564.623 5.197 50 30 KKEAMO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(F)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000020150036 553594978 /nfs/dbraw/zinc/59/49/78/553594978.db2.gz CGXWIFIURMFNLT-UHFFFAOYSA-N 1 1 524.043 6.373 50 30 KKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)c(-c3ccsc3)c2C1 ZINC000019852702 553624147 /nfs/dbraw/zinc/62/41/47/553624147.db2.gz IOMXRXNKNDXXON-UHFFFAOYSA-N 1 1 505.694 5.212 50 30 KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893502 553690587 /nfs/dbraw/zinc/69/05/87/553690587.db2.gz SOOCNOSNEVGYEV-YBLJPNGSSA-N 1 1 537.741 6.202 50 30 biogenic KKEAMO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@H+](C(C)C)C3)cc1 ZINC000097963429 553890259 /nfs/dbraw/zinc/89/02/59/553890259.db2.gz IWPZDRMPXUEIHN-UHFFFAOYSA-N 1 1 592.812 6.406 50 30 KKEAMO C=CCC[C@H](O)C[N@H+](CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1 ZINC000035842633 554081334 /nfs/dbraw/zinc/08/13/34/554081334.db2.gz INVIRZAIWDXPGK-LJAQVGFWSA-N 1 1 517.758 6.466 50 30 KKEAMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1cc(Cl)c(OC)c(Cl)c1 ZINC000098209625 554177118 /nfs/dbraw/zinc/17/71/18/554177118.db2.gz YCLIWTLPTXAGPQ-UHFFFAOYSA-N 1 1 530.456 5.190 50 30 in-vitro KKEAMO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccc(F)cc1 ZINC000036302216 554211929 /nfs/dbraw/zinc/21/19/29/554211929.db2.gz AIEVBJOHESDJOV-HHHXNRCGSA-N 1 1 515.629 6.450 50 30 KKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccc(F)cc1 ZINC000036302216 554211923 /nfs/dbraw/zinc/21/19/23/554211923.db2.gz AIEVBJOHESDJOV-HHHXNRCGSA-N 1 1 515.629 6.450 50 30 KKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccc(F)cc1 ZINC000036302219 554212412 /nfs/dbraw/zinc/21/24/12/554212412.db2.gz AIEVBJOHESDJOV-MHZLTWQESA-N 1 1 515.629 6.450 50 30 KKEAMO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccc(F)cc1 ZINC000036302219 554212414 /nfs/dbraw/zinc/21/24/14/554212414.db2.gz AIEVBJOHESDJOV-MHZLTWQESA-N 1 1 515.629 6.450 50 30 KKEAMO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+]([C@H](c3ccccc3)c3ccccc3Cl)CC2)c1CCC#N ZINC000050861244 554328106 /nfs/dbraw/zinc/32/81/06/554328106.db2.gz SABZDWWUCLDGFU-WJOKGBTCSA-N 1 1 545.090 6.689 50 30 KKEAMO O=c1c2c3c(sc2nc(N/N=C/c2ccc(Cl)cc2)n1C1CCCCC1)C[N@H+](Cc1ccccc1)CC3 ZINC000100686302 554449484 /nfs/dbraw/zinc/44/94/84/554449484.db2.gz FYEIICHFZXXKKZ-KBVAKVRCSA-N 1 1 532.113 6.621 50 30 KKEAMO O=c1c2c3c(sc2nc(N/N=C/c2ccc(Cl)cc2)n1C1CCCCC1)C[N@@H+](Cc1ccccc1)CC3 ZINC000100686302 554449485 /nfs/dbraw/zinc/44/94/85/554449485.db2.gz FYEIICHFZXXKKZ-KBVAKVRCSA-N 1 1 532.113 6.621 50 30 KKEAMO C(#Cc1ccccc1)CN(CC#Cc1ccccc1)CCCCCC[NH+](CC#Cc1ccccc1)CC#Cc1ccccc1 ZINC000101138871 554652277 /nfs/dbraw/zinc/65/22/77/554652277.db2.gz XUUUNKCLPOXINK-UHFFFAOYSA-N 1 1 572.796 7.358 50 30 KKEAMO C=CCn1cc(C(=O)NCCC[N@H+](CCCC)Cc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000101417753 554766442 /nfs/dbraw/zinc/76/64/42/554766442.db2.gz TXJHGNHUIJUVFS-UHFFFAOYSA-N 1 1 592.806 5.174 50 30 KKEAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096937 554879768 /nfs/dbraw/zinc/87/97/68/554879768.db2.gz IUNKPUUJZYOVBE-UFHPHHKVSA-N 1 1 580.588 7.877 50 30 KKEAMO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102693037 555008847 /nfs/dbraw/zinc/00/88/47/555008847.db2.gz SCZVGXYOQQIGBT-QMMFTLRZSA-N 1 1 535.644 5.845 50 30 KKEAMO Cc1ccc(C[N@@H+](CN2c3ccccc3/C(=N\NC(=S)Nc3ccc(C)cc3C)C2=O)C2CCCCC2)cc1 ZINC000102784351 555067216 /nfs/dbraw/zinc/06/72/16/555067216.db2.gz IPVJJZIMEDNFOL-VBMGMRCRSA-N 1 1 539.749 6.442 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102999890 555199788 /nfs/dbraw/zinc/19/97/88/555199788.db2.gz OGBMAHLXRJCJGY-HKBQPEDESA-N 1 1 523.787 6.287 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102999890 555199790 /nfs/dbraw/zinc/19/97/90/555199790.db2.gz OGBMAHLXRJCJGY-HKBQPEDESA-N 1 1 523.787 6.287 50 30 KKEAMO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@@H+](C)C3CCCCC3)c2c1 ZINC000103001153 555201322 /nfs/dbraw/zinc/20/13/22/555201322.db2.gz DGQZVXUXIWISCJ-UHFFFAOYSA-N 1 1 509.823 9.395 50 30 KKEAMO COc1cccc(C(O)=C2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529712 571361801 /nfs/dbraw/zinc/36/18/01/571361801.db2.gz FPOKNBYMXHWUTN-HATVSKDLSA-N 1 1 581.628 5.579 50 30 KKEAMO CCOc1ccc([C@@H]2N=C(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=N[C@@H](c6ccc(OCC)cc6)N=C(N)N5)cc4C#N)c(C#N)c3)NC(N)=[NH+]2)cc1 ZINC000150426836 571491171 /nfs/dbraw/zinc/49/11/71/571491171.db2.gz QZIVELCTIVYNQV-BCRBLDSWSA-N 1 1 828.985 5.107 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C ZINC000169677997 571555613 /nfs/dbraw/zinc/55/56/13/571555613.db2.gz SLNVVGBUZQPBNY-YUDQIZAISA-N 1 1 527.750 6.035 50 30 KKEAMO C[N@@H+]1C[C@H](OC(=O)C2(c3ccccc3F)CCCC2)C[C@H]1CNC(=O)C1(c2ccccc2F)CCCC1 ZINC000328598131 572146038 /nfs/dbraw/zinc/14/60/38/572146038.db2.gz KEDSIPDRVKNOHM-FCHUYYIVSA-N 1 1 510.625 5.861 50 30 KKEAMO C[N@H+]1C[C@H](OC(=O)C2(c3ccccc3F)CCCC2)C[C@H]1CNC(=O)C1(c2ccccc2F)CCCC1 ZINC000328598131 572146043 /nfs/dbraw/zinc/14/60/43/572146043.db2.gz KEDSIPDRVKNOHM-FCHUYYIVSA-N 1 1 510.625 5.861 50 30 KKEAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccccc2C(F)(F)F)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248249399 572257160 /nfs/dbraw/zinc/25/71/60/572257160.db2.gz RUIYJHFRUHGXNR-IGKIAQTJSA-N 1 1 580.588 7.877 50 30 KKEAMO C=CCOc1cccc(C(O)=C2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253372724 572282158 /nfs/dbraw/zinc/28/21/58/572282158.db2.gz GIZBBBVZUSIZLB-NLCLVCPQSA-N 1 1 553.618 5.628 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C ZINC000253388997 572283096 /nfs/dbraw/zinc/28/30/96/572283096.db2.gz SLNVVGBUZQPBNY-WVXBCFDCSA-N 1 1 527.750 6.035 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533866 572299624 /nfs/dbraw/zinc/29/96/24/572299624.db2.gz SWIPWMRPXBNGGV-QYQTZJCBSA-N 1 1 643.913 6.499 50 30 KKEAMO CCCCCCCCn1c(=S)n(CN2CC[NH+](C/C=C\c3ccccc3)CC2)nc1-c1ccc(Cl)cc1 ZINC000102991630 1071080575 /nfs/dbraw/zinc/08/05/75/1071080575.db2.gz SBRUAKYDACPSDL-KAMYIIQDSA-N 1 1 538.205 7.383 50 30 KKEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccnc2ccccc21 ZINC000245237562 1071254121 /nfs/dbraw/zinc/25/41/21/1071254121.db2.gz NPMIODMZVRTOMZ-QNPATHGVSA-N 1 1 555.143 7.975 50 30 KKEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596473 1071283837 /nfs/dbraw/zinc/28/38/37/1071283837.db2.gz VLGWVBZUDGGYMY-VTIRTNGLSA-N 1 1 765.212 5.022 50 30 KKEAMO COC(=O)c1csc(C[N@H+]2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)c1 ZINC000072319860 553647443 /nfs/dbraw/zinc/64/74/43/553647443.db2.gz KXCYDMXTQWOBSX-WNCULLNHSA-N 1 1 569.470 5.150 50 30 in-vitro KKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)c(-c3ccsc3)c2C1 ZINC000020065199 553675339 /nfs/dbraw/zinc/67/53/39/553675339.db2.gz RVYXRXODCXGZNL-UHFFFAOYSA-N 1 1 504.559 5.299 50 30 KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893517 553690615 /nfs/dbraw/zinc/69/06/15/553690615.db2.gz DUDUQJDKARDUEM-SSHYCOHZSA-N 1 1 523.714 5.812 50 30 biogenic KKEAMO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023308029 553772270 /nfs/dbraw/zinc/77/22/70/553772270.db2.gz ACTUSFZTDBVJEM-WJOKGBTCSA-N 1 1 514.714 5.531 50 30 KKEAMO CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097952032 553812815 /nfs/dbraw/zinc/81/28/15/553812815.db2.gz HOOOLUXTPUTKRW-NDEPHWFRSA-N 1 1 546.719 5.845 50 30 KKEAMO CN1CCN(c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1 ZINC000029747836 553849189 /nfs/dbraw/zinc/84/91/89/553849189.db2.gz FQUKFMFDNFEEMA-UUWRZZSWSA-N 1 1 594.760 5.561 50 30 KKEAMO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[N@@H+](Cc3ccccc3)C4)cc2)C1 ZINC000097963469 553890573 /nfs/dbraw/zinc/89/05/73/553890573.db2.gz RHKHDMMOSUOURN-SFTDATJTSA-N 1 1 548.734 5.097 50 30 KKEAMO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[N@H+](Cc3ccccc3)C4)cc2)C1 ZINC000097963469 553890576 /nfs/dbraw/zinc/89/05/76/553890576.db2.gz RHKHDMMOSUOURN-SFTDATJTSA-N 1 1 548.734 5.097 50 30 KKEAMO CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000097963467 553890605 /nfs/dbraw/zinc/89/06/05/553890605.db2.gz UJUZSCGNHSYXPT-UHFFFAOYSA-N 1 1 564.777 6.021 50 30 KKEAMO CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000097963467 553890606 /nfs/dbraw/zinc/89/06/06/553890606.db2.gz UJUZSCGNHSYXPT-UHFFFAOYSA-N 1 1 564.777 6.021 50 30 KKEAMO O=c1c2c(-c3ccccc3)csc2nc2n1C/C(=[NH+]\Cc1ccc3c(c1)OCO3)N(Cc1ccc3c(c1)OCO3)C2 ZINC000097981161 553992338 /nfs/dbraw/zinc/99/23/38/553992338.db2.gz VYBKOZWFPNAELX-QVAGMWBUSA-N 1 1 564.623 5.197 50 30 KKEAMO Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1N=CC1=CC(=[NH+]Nc2cccc(Br)c2)C=CC1=O ZINC000100435571 554392725 /nfs/dbraw/zinc/39/27/25/554392725.db2.gz BZJKRIAILBHCDS-YCEPCYNGSA-N 1 1 545.824 9.091 50 30 KKEAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096884 554879691 /nfs/dbraw/zinc/87/96/91/554879691.db2.gz FTUBFKKBHKVXAZ-RBJSKKJNSA-N 1 1 580.588 7.877 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000102680858 555005210 /nfs/dbraw/zinc/00/52/10/555005210.db2.gz ZKTGFBFBWWLPCC-IHAJHMTMSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000102680858 555005213 /nfs/dbraw/zinc/00/52/13/555005213.db2.gz ZKTGFBFBWWLPCC-IHAJHMTMSA-N 1 1 554.046 5.228 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000102996057 555195496 /nfs/dbraw/zinc/19/54/96/555195496.db2.gz KBIGMKAAQCFSKS-PMERELPUSA-N 1 1 509.760 5.816 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C ZINC000102996151 555195677 /nfs/dbraw/zinc/19/56/77/555195677.db2.gz SLNVVGBUZQPBNY-DJUQAAIZSA-N 1 1 527.750 6.035 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102999877 555199768 /nfs/dbraw/zinc/19/97/68/555199768.db2.gz AYVSAFKWORKBFJ-MGBGTMOVSA-N 1 1 551.841 7.068 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccc(Cl)c(Cl)c3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccc(Cl)c(Cl)c3)[NH+]=C(N)N2)cc1C#N ZINC000150425827 571490092 /nfs/dbraw/zinc/49/00/92/571490092.db2.gz JAPHFTXDOPPGAH-CZNDPXEESA-N 1 1 878.659 6.923 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000229638274 572158549 /nfs/dbraw/zinc/15/85/49/572158549.db2.gz RURKFXVOKVQKIX-XGRPBWIBSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000229638274 572158552 /nfs/dbraw/zinc/15/85/52/572158552.db2.gz RURKFXVOKVQKIX-XGRPBWIBSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000248336753 572258320 /nfs/dbraw/zinc/25/83/20/572258320.db2.gz OWTNSYHQBBCHRP-MCZNPFQCSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000248336753 572258321 /nfs/dbraw/zinc/25/83/21/572258321.db2.gz OWTNSYHQBBCHRP-MCZNPFQCSA-N 1 1 554.046 5.228 50 30 KKEAMO C[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000253533253 572299283 /nfs/dbraw/zinc/29/92/83/572299283.db2.gz DUWJWUDMHJCAJI-RVSWQHNDSA-N 1 1 589.865 6.487 50 30 KKEAMO CC(C)(C)c1cc(/C=N/CCCC/[NH+]=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O ZINC000002963959 1069844678 /nfs/dbraw/zinc/84/46/78/1069844678.db2.gz IVLDPJBLEKYJEH-JTOYJDTJSA-N 1 1 520.802 8.606 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291979 1070955953 /nfs/dbraw/zinc/95/59/53/1070955953.db2.gz DIFAPERMQLQMLH-UOWMXVQPSA-N 1 1 570.620 6.372 50 30 KKEAMO Cc1[nH+]ccn1/C=C1/C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](F)[C@]24OC(=O)[C@@]5(CC[C@@H](C)[C@H](C)[C@H]52)CC[C@]43C)C(C)(C)C1=O ZINC000685945319 1072826626 /nfs/dbraw/zinc/82/66/26/1072826626.db2.gz BOQNHORYINVUQY-MIDGDFLQSA-N 1 1 564.786 7.576 50 30 KKEAMO Oc1c(/C=N/[C@@H]2CCCC[C@@H]2[NH2+]Cc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2O)cccc1-c1c(F)c(F)c(F)c(F)c1F ZINC001501018249 1072921910 /nfs/dbraw/zinc/92/19/10/1072921910.db2.gz NLJCGFOPEQFWQJ-XOZUKITKSA-N 1 1 656.520 8.343 50 30 KKEAMO Cc1ccc(NC(=S)N/N=C2\c3ccccc3N(C[N@H+](Cc3ccc(F)cc3)C3CCCCC3)C2=O)c(C)c1 ZINC000003587908 552392125 /nfs/dbraw/zinc/39/21/25/552392125.db2.gz JYKCHEMZELWVMS-RIHQVDFKSA-N 1 1 543.712 6.272 50 30 KKEAMO Cc1ccc(NC(=S)N/N=C2\c3ccccc3N(C[N@@H+](Cc3ccc(F)cc3)C3CCCCC3)C2=O)c(C)c1 ZINC000003587908 552392126 /nfs/dbraw/zinc/39/21/26/552392126.db2.gz JYKCHEMZELWVMS-RIHQVDFKSA-N 1 1 543.712 6.272 50 30 KKEAMO [NH2+]=C(NOC(=O)c1cccnc1Oc1ccccc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008626671 553104164 /nfs/dbraw/zinc/10/41/64/553104164.db2.gz MOICANHFPBOHFN-UHFFFAOYSA-N 1 1 538.438 6.071 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070671861 553601468 /nfs/dbraw/zinc/60/14/68/553601468.db2.gz SWIPWMRPXBNGGV-USEQXOHLSA-N 1 1 643.913 6.499 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070672255 553601748 /nfs/dbraw/zinc/60/17/48/553601748.db2.gz ACCZPKBWXZLDOB-BSDQJPSWSA-N 1 1 613.887 6.491 50 30 KKEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)c(-c3cccs3)c2C1 ZINC000019852671 553624130 /nfs/dbraw/zinc/62/41/30/553624130.db2.gz GJLFLVPYTIWFLF-UHFFFAOYSA-N 1 1 504.559 5.299 50 30 KKEAMO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1)c1ccccc1 ZINC000023450504 553781930 /nfs/dbraw/zinc/78/19/30/553781930.db2.gz FIJXCDLDFWFFOA-SAIUNTKASA-N 1 1 536.720 5.754 50 30 KKEAMO O=C(Nc1ccc(N=CC2=CC(=[NH+]Nc3ccc(Cl)cc3)C=CC2=O)cc1)c1cccc(Br)c1 ZINC000097958778 553857748 /nfs/dbraw/zinc/85/77/48/553857748.db2.gz STUVHHOCQATXTJ-ALOWENIPSA-N 1 1 533.813 8.226 50 30 KKEAMO [NH2+]=C(NOC(=O)c1cccc(C(F)(F)F)c1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000033718418 553970107 /nfs/dbraw/zinc/97/01/07/553970107.db2.gz CEAWRYPPVSRNKH-UHFFFAOYSA-N 1 1 503.786 6.042 50 30 KKEAMO Cc1cc(F)ccc1[C@H]1C[C@@H]([N@H+]2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000056898864 554351353 /nfs/dbraw/zinc/35/13/53/554351353.db2.gz XWNBGDJPEXZSQM-VZOBGQTKSA-N 1 1 628.633 6.797 50 30 investigational KKEAMO C[NH+]1CCN([C@@H]2/C(=N/C3CCCCC3)N(c3cccc(C(F)(F)F)c3)C(=S)C23CCCCC3)CC1 ZINC000063600585 554509927 /nfs/dbraw/zinc/50/99/27/554509927.db2.gz JKRBNIXKSDXGTD-HSYQXHMNSA-N 1 1 506.682 6.151 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101671311 554824702 /nfs/dbraw/zinc/82/47/02/554824702.db2.gz OWTNSYHQBBCHRP-BANVDVKSSA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101671311 554824704 /nfs/dbraw/zinc/82/47/04/554824704.db2.gz OWTNSYHQBBCHRP-BANVDVKSSA-N 1 1 554.046 5.228 50 30 KKEAMO C[NH+]1CCN([C@H]2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3cccc(C(F)(F)F)c3)C(=S)C2(C)C)CC1 ZINC000102221982 554899342 /nfs/dbraw/zinc/89/93/42/554899342.db2.gz NDLGZQOUHSGIGJ-DHLMGKHISA-N 1 1 518.693 5.862 50 30 KKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102996023 555195447 /nfs/dbraw/zinc/19/54/47/555195447.db2.gz IOYBYRDGTTVLID-SSEXGKCCSA-N 1 1 509.760 5.897 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@@H]1C ZINC000102996159 555195726 /nfs/dbraw/zinc/19/57/26/555195726.db2.gz KELPGJRNJIWNQE-FKAPRUDGSA-N 1 1 523.787 6.204 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@H]1C ZINC000102996156 555195817 /nfs/dbraw/zinc/19/58/17/555195817.db2.gz BGSCYCIUWSYCGQ-HLADLETHSA-N 1 1 509.760 5.896 50 30 KKEAMO CCCCCCCCS(=O)(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000103013459 555207884 /nfs/dbraw/zinc/20/78/84/555207884.db2.gz DNRIEEFASLTSNN-MUUNZHRXSA-N 1 1 549.778 5.059 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccccc3Cl)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccccc3Cl)N=C(N)N2)cc1C#N ZINC000150426279 571490574 /nfs/dbraw/zinc/49/05/74/571490574.db2.gz AGAUWDLUJMBRTQ-LQJZCPKCSA-N 1 1 809.769 5.616 50 30 KKEAMO CC(=O)C1=CCC(=Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C=C1 ZINC000334157998 572152480 /nfs/dbraw/zinc/15/24/80/572152480.db2.gz HIKACXFNYYAZEF-UHFFFAOYSA-N 1 1 530.933 6.723 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229633451 572158247 /nfs/dbraw/zinc/15/82/47/572158247.db2.gz FQVKUEBUIQEIRS-NWDGNEFISA-N 1 1 554.046 5.228 50 30 KKEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229633451 572158252 /nfs/dbraw/zinc/15/82/52/572158252.db2.gz FQVKUEBUIQEIRS-NWDGNEFISA-N 1 1 554.046 5.228 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533864 572299616 /nfs/dbraw/zinc/29/96/16/572299616.db2.gz SWIPWMRPXBNGGV-ODJLLEMGSA-N 1 1 643.913 6.499 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292063 1070955891 /nfs/dbraw/zinc/95/58/91/1070955891.db2.gz QVSAXPHWDZSNGS-HATVSKDLSA-N 1 1 552.630 6.233 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292063 1070955900 /nfs/dbraw/zinc/95/59/00/1070955900.db2.gz QVSAXPHWDZSNGS-HATVSKDLSA-N 1 1 552.630 6.233 50 30 KKEAMO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292063 1070955909 /nfs/dbraw/zinc/95/59/09/1070955909.db2.gz QVSAXPHWDZSNGS-HATVSKDLSA-N 1 1 552.630 6.233 50 30 KKEAMO CCN(CC)c1ccc(/C=C2/CCC(C=[NH+]N3CCN(c4ccc(C)cc4)CC3)=C2N2CCOCC2)cc1 ZINC000245284973 1072831076 /nfs/dbraw/zinc/83/10/76/1072831076.db2.gz VNVQYRLFJQKVAW-RGBZLPLJSA-N 1 1 513.730 5.413 50 30 KKEAMO CC[N@H+]1CCC[C@H]1CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296040 1072844885 /nfs/dbraw/zinc/84/48/85/1072844885.db2.gz XBTAQGWXKUEPFQ-AHSRBVRBSA-N 1 1 527.690 6.363 50 30 KKEAMO CC[N@H+]1CCC[C@H]1CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296042 1072845165 /nfs/dbraw/zinc/84/51/65/1072845165.db2.gz XBTAQGWXKUEPFQ-BUVIDBDQSA-N 1 1 527.690 6.363 50 30 KKEAMO O=c1c2c3c(sc2nc(N/N=C/c2ccc(F)cc2)n1C1CCCCC1)C[N@H+](Cc1ccccc1)CC3 ZINC000009360162 553248325 /nfs/dbraw/zinc/24/83/25/553248325.db2.gz NRUYFEFMVYPQLV-KBVAKVRCSA-N 1 1 515.658 6.107 50 30 KKEAMO O=c1c2c3c(sc2nc(N/N=C/c2ccc(F)cc2)n1C1CCCCC1)C[N@@H+](Cc1ccccc1)CC3 ZINC000009360162 553248328 /nfs/dbraw/zinc/24/83/28/553248328.db2.gz NRUYFEFMVYPQLV-KBVAKVRCSA-N 1 1 515.658 6.107 50 30 KKEAMO Cc1cc(C(C#N)c2nc3ccccc3o2)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000012558514 553393682 /nfs/dbraw/zinc/39/36/82/553393682.db2.gz CNYLHLZSQFLKHJ-RUZDIDTESA-N 1 1 500.606 5.493 50 30 KKEAMO C[C@@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@@H+](C)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000019851541 553624115 /nfs/dbraw/zinc/62/41/15/553624115.db2.gz WIBZQZSWLRTIOI-LREROPASSA-N 1 1 506.741 5.483 50 30 KKEAMO C[C@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@@H+](C)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000019851544 553624173 /nfs/dbraw/zinc/62/41/73/553624173.db2.gz WIBZQZSWLRTIOI-BBXRDKHSSA-N 1 1 506.741 5.483 50 30 KKEAMO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000096021479 553717442 /nfs/dbraw/zinc/71/74/42/553717442.db2.gz DECBJNGVBUIEAD-UHFFFAOYSA-N 1 1 511.689 7.032 50 30 KKEAMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000022448983 553742408 /nfs/dbraw/zinc/74/24/08/553742408.db2.gz UBPYILGKFZZVDX-UHFFFAOYSA-N 1 1 530.456 5.190 50 30 fda KKEAMO CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000029491251 553845065 /nfs/dbraw/zinc/84/50/65/553845065.db2.gz BTNKCNDQEXUDNC-FMFFXOCNSA-N 1 1 651.790 5.574 50 30 KKEAMO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+]([C@@H](c3ccccc3)c3ccccc3Cl)CC2)c1CCC#N ZINC000050861243 554327814 /nfs/dbraw/zinc/32/78/14/554327814.db2.gz SABZDWWUCLDGFU-HKBQPEDESA-N 1 1 545.090 6.689 50 30 KKEAMO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000053354135 554344650 /nfs/dbraw/zinc/34/46/50/554344650.db2.gz HSYWDZBYGLQMGL-UHFFFAOYSA-N 1 1 517.764 7.376 50 30 KKEAMO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000053354135 554344646 /nfs/dbraw/zinc/34/46/46/554344646.db2.gz HSYWDZBYGLQMGL-UHFFFAOYSA-N 1 1 517.764 7.376 50 30 KKEAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096966 554879697 /nfs/dbraw/zinc/87/96/97/554879697.db2.gz RUIYJHFRUHGXNR-SHQCIBLASA-N 1 1 580.588 7.877 50 30 KKEAMO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102693032 555008868 /nfs/dbraw/zinc/00/88/68/555008868.db2.gz SCZVGXYOQQIGBT-VEZPTTSMSA-N 1 1 535.644 5.845 50 30 KKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000102996034 555195438 /nfs/dbraw/zinc/19/54/38/555195438.db2.gz WPZXUWQHDBIBJF-PMERELPUSA-N 1 1 509.760 5.816 50 30 KKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000102996034 555195441 /nfs/dbraw/zinc/19/54/41/555195441.db2.gz WPZXUWQHDBIBJF-PMERELPUSA-N 1 1 509.760 5.816 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000102996055 555195521 /nfs/dbraw/zinc/19/55/21/555195521.db2.gz NBPBIWLHJKXDLZ-GDLZYMKVSA-N 1 1 513.723 5.646 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C ZINC000102996149 555195739 /nfs/dbraw/zinc/19/57/39/555195739.db2.gz SLNVVGBUZQPBNY-JHOBJCJYSA-N 1 1 527.750 6.035 50 30 KKEAMO CCCCCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102999884 555199808 /nfs/dbraw/zinc/19/98/08/555199808.db2.gz FYXGDAQPWFLZIW-YTTGMZPUSA-N 1 1 537.814 6.677 50 30 KKEAMO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103030429 555218599 /nfs/dbraw/zinc/21/85/99/555218599.db2.gz IXDKKKNOGTVPDK-XFCANUNOSA-N 1 1 534.704 5.364 50 30 KKEAMO O=C(N1CC[N@H+]2CCC[C@@H]2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103549106 555442426 /nfs/dbraw/zinc/44/24/26/555442426.db2.gz BEERVHFOVIPLKZ-SSDOTTSWSA-N 1 1 572.259 5.302 50 30 KKEAMO C[C@@H](NC(=O)c1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1)c1ccccc1 ZINC000104430770 571381020 /nfs/dbraw/zinc/38/10/20/571381020.db2.gz NSXAIBDSVMYMTA-WCOSCEHPSA-N 1 1 557.698 5.420 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccccc3Cl)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccccc3Cl)[NH+]=C(N)N2)cc1C#N ZINC000150426283 571490636 /nfs/dbraw/zinc/49/06/36/571490636.db2.gz AGAUWDLUJMBRTQ-CZFRINIUSA-N 1 1 809.769 5.616 50 30 KKEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccccc3Cl)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccccc3Cl)[NH+]=C(N)N2)cc1C#N ZINC000150426283 571490637 /nfs/dbraw/zinc/49/06/37/571490637.db2.gz AGAUWDLUJMBRTQ-CZFRINIUSA-N 1 1 809.769 5.616 50 30 KKEAMO CN=C(Nc1c(C(c2c(C)nn(-c3ccccc3)c2NC(=[NH+]C)c2ccccc2)c2ccc(Cl)cc2)c(C)nn1-c1ccccc1)c1ccccc1 ZINC000150440221 571497887 /nfs/dbraw/zinc/49/78/87/571497887.db2.gz XZMDKCOSLVIMAE-UHFFFAOYSA-N 1 1 703.294 9.104 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000248147214 572255451 /nfs/dbraw/zinc/25/54/51/572255451.db2.gz TWASYXLAYVVVEI-BRQNREJHSA-N 1 1 582.656 6.242 50 30 KKEAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248224831 572256796 /nfs/dbraw/zinc/25/67/96/572256796.db2.gz IUNKPUUJZYOVBE-YWEHKCAJSA-N 1 1 580.588 7.877 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000253500085 572294061 /nfs/dbraw/zinc/29/40/61/572294061.db2.gz VUAKJXZHTKSPSZ-UOVBJIOLSA-N 1 1 533.709 5.772 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000253500085 572294062 /nfs/dbraw/zinc/29/40/62/572294062.db2.gz VUAKJXZHTKSPSZ-UOVBJIOLSA-N 1 1 533.709 5.772 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253506353 572297351 /nfs/dbraw/zinc/29/73/51/572297351.db2.gz SWIPWMRPXBNGGV-SADPVSIGSA-N 1 1 643.913 6.499 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533082 572299217 /nfs/dbraw/zinc/29/92/17/572299217.db2.gz ACCZPKBWXZLDOB-ZFYLAKPPSA-N 1 1 613.887 6.491 50 30 KKEAMO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533077 572299234 /nfs/dbraw/zinc/29/92/34/572299234.db2.gz ACCZPKBWXZLDOB-DURSSDQKSA-N 1 1 613.887 6.491 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000253533338 572299294 /nfs/dbraw/zinc/29/92/94/572299294.db2.gz HYHFNIUSIBDVRR-UQJMDUAGSA-N 1 1 619.891 6.496 50 30 KKEAMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008431285 1071311092 /nfs/dbraw/zinc/31/10/92/1071311092.db2.gz KHTBQXMEHFNCNM-UUQDTIDBSA-N 1 1 512.694 6.726 50 30 KKEAMO COC1=CC(=[NH+]Nc2ccc(Br)cc2)C=C(C=Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)C1=O ZINC000006905988 552977702 /nfs/dbraw/zinc/97/77/02/552977702.db2.gz LFWXCVPFFQSEHP-YCEPCYNGSA-N 1 1 561.823 8.791 50 30 KKEAMO C=CCN(CCc1ccccc1)C(=[NH+]CC(=O)c1ccc(Br)cc1)SCc1ccccc1 ZINC000008617097 553102799 /nfs/dbraw/zinc/10/27/99/553102799.db2.gz LUQLUYXEDZHSBR-OHYPFYFLSA-N 1 1 507.497 6.652 50 30 KKEAMO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1Cc1ccccc1 ZINC000020169551 553602128 /nfs/dbraw/zinc/60/21/28/553602128.db2.gz SNYDQZZATSVWSH-UHFFFAOYSA-N 1 1 506.053 6.234 50 30 KKEAMO COc1ccc(CC/N=C2/C[C@@H](c3ccccc3)[N@@H+](CCc3ccc(OC)c(OC)c3)C[C@]2(C)O)cc1OC ZINC000101392365 554755966 /nfs/dbraw/zinc/75/59/66/554755966.db2.gz TYHNYIKMAKFKGA-UZFXAWNISA-N 1 1 532.681 5.145 50 30 KKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000102996038 555195417 /nfs/dbraw/zinc/19/54/17/555195417.db2.gz WPZXUWQHDBIBJF-SSEXGKCCSA-N 1 1 509.760 5.816 50 30 KKEAMO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000102996038 555195418 /nfs/dbraw/zinc/19/54/18/555195418.db2.gz WPZXUWQHDBIBJF-SSEXGKCCSA-N 1 1 509.760 5.816 50 30 KKEAMO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103030432 555218708 /nfs/dbraw/zinc/21/87/08/555218708.db2.gz IXDKKKNOGTVPDK-WIHCDAFUSA-N 1 1 534.704 5.364 50 30 KKEAMO N#CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527762 571361797 /nfs/dbraw/zinc/36/17/97/571361797.db2.gz JMIJXPJYAZSMMS-KCQQKVKYSA-N 1 1 586.047 6.224 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253372887 572282181 /nfs/dbraw/zinc/28/21/81/572282181.db2.gz HBEHZRFOSIHRIT-MXMCVKMKSA-N 1 1 587.075 6.887 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000253500086 572293983 /nfs/dbraw/zinc/29/39/83/572293983.db2.gz VUAKJXZHTKSPSZ-XXVHGBDYSA-N 1 1 533.709 5.772 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000253500086 572293985 /nfs/dbraw/zinc/29/39/85/572293985.db2.gz VUAKJXZHTKSPSZ-XXVHGBDYSA-N 1 1 533.709 5.772 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291998 1070955643 /nfs/dbraw/zinc/95/56/43/1070955643.db2.gz KBGLNURFEFRFDV-NAPKFFDZSA-N 1 1 610.666 6.158 50 30 KKEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596102 1071283711 /nfs/dbraw/zinc/28/37/11/1071283711.db2.gz MAMIQXKNIOZGJX-IWZMQSCNSA-N 1 1 736.605 6.410 50 30 KKEAMO Cc1ccc(C[N@@H+](CN2C(=O)/C(=N\NC(=S)Nc3cccc(Cl)c3C)c3ccccc32)C2CCCCC2)cc1 ZINC000002923034 552221841 /nfs/dbraw/zinc/22/18/41/552221841.db2.gz VBCWDBSLRCEFKN-BNIPGBBVSA-N 1 1 560.167 6.787 50 30 KKEAMO CCCCCC[NH+](CCCCCC)CC(=O)[C@@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000015905856 553540070 /nfs/dbraw/zinc/54/00/70/553540070.db2.gz PPKZNHUWGMCYFC-JOCHJYFZSA-N 1 1 504.538 7.211 50 30 KKEAMO CCCCCC[NH+](CCCCCC)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000015905857 553540142 /nfs/dbraw/zinc/54/01/42/553540142.db2.gz PPKZNHUWGMCYFC-QFIPXVFZSA-N 1 1 504.538 7.211 50 30 KKEAMO c1ccc(/C(=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(-c3ccccc3)cc2)cc1 ZINC000019626198 553614972 /nfs/dbraw/zinc/61/49/72/553614972.db2.gz OBPKXELLOWELIG-MHAUTQJVSA-N 1 1 507.681 7.513 50 30 KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893482 553690332 /nfs/dbraw/zinc/69/03/32/553690332.db2.gz NCPCVVREADBAPY-CVLIDWCKSA-N 1 1 565.795 6.983 50 30 biogenic KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893479 553690410 /nfs/dbraw/zinc/69/04/10/553690410.db2.gz NCPCVVREADBAPY-OGICNVKRSA-N 1 1 565.795 6.983 50 30 biogenic KKEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893521 553690691 /nfs/dbraw/zinc/69/06/91/553690691.db2.gz DUDUQJDKARDUEM-KLWPZSMLSA-N 1 1 523.714 5.812 50 30 biogenic KKEAMO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CC[NH+](CCc2ccccn2)CC1 ZINC000032624506 553870538 /nfs/dbraw/zinc/87/05/38/553870538.db2.gz WYTFXBBKXUGLJA-UHFFFAOYSA-N 1 1 500.002 5.205 50 30 KKEAMO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccccc3)CC1)n2Cc1c(F)cccc1F ZINC000035927860 554101501 /nfs/dbraw/zinc/10/15/01/554101501.db2.gz TUBMSPZGAHRUHT-UHFFFAOYSA-N 1 1 501.577 5.491 50 30 KKEAMO C=CCN(CCc1ccccc1)C(=[NH+]CC(=O)c1ccc(Br)cc1)SCc1ccccc1 ZINC000100055096 554195927 /nfs/dbraw/zinc/19/59/27/554195927.db2.gz LUQLUYXEDZHSBR-ORIPQNMZSA-N 1 1 507.497 6.652 50 30 KKEAMO C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301679 554211274 /nfs/dbraw/zinc/21/12/74/554211274.db2.gz WYFYFOCRWPEUBP-HSZRJFAPSA-N 1 1 500.039 5.411 50 30 KKEAMO COc1ccc(C[NH+]2CCN(c3c(Cc4ccc(Cl)cc4)c(C)c(C#N)c4nc5ccccc5n43)CC2)cc1F ZINC000050861107 554327771 /nfs/dbraw/zinc/32/77/71/554327771.db2.gz ZIGUPKWYDYCYGL-UHFFFAOYSA-N 1 1 554.069 6.382 50 30 KKEAMO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102564315 554969430 /nfs/dbraw/zinc/96/94/30/554969430.db2.gz PZNROVYMGXBGRG-XKHRQMKWSA-N 1 1 529.637 5.288 50 30 KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000102996051 555195407 /nfs/dbraw/zinc/19/54/07/555195407.db2.gz NBPBIWLHJKXDLZ-LJAQVGFWSA-N 1 1 513.723 5.646 50 30 KKEAMO CCCCCCCCCC(=O)N(CCC[NH+]1CCOCC1)CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1 ZINC000102997662 555196961 /nfs/dbraw/zinc/19/69/61/555196961.db2.gz RJBSQLWTOLBDLI-UHFFFAOYSA-N 1 1 543.724 5.639 50 30 KKEAMO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@@H+](CCC)CC3CC3)c2c1 ZINC000103001156 555201285 /nfs/dbraw/zinc/20/12/85/555201285.db2.gz CGWTVDUIONIVHZ-UHFFFAOYSA-N 1 1 509.823 9.252 50 30 KKEAMO C[C@@H](O[C@H]1CC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000142756449 571456063 /nfs/dbraw/zinc/45/60/63/571456063.db2.gz ZEOACXNVKQSUNX-ZLOCICERSA-N 1 1 565.573 8.635 50 30 KKEAMO CCOc1ccc([C@H]2N=C(N)NC(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=N[C@H](c6ccc(OCC)cc6)[NH+]=C(N)N5)cc4C#N)c(C#N)c3)=N2)cc1 ZINC000150426840 571491118 /nfs/dbraw/zinc/49/11/18/571491118.db2.gz QZIVELCTIVYNQV-JXLNJXQWSA-N 1 1 828.985 5.107 50 30 KKEAMO CCOc1ccc([C@@H]2N=C(N)NC(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSC5=N[C@@H](c6ccc(OCC)cc6)[NH+]=C(N)N5)cc4C#N)c(C#N)c3)=N2)cc1 ZINC000150426840 571491120 /nfs/dbraw/zinc/49/11/20/571491120.db2.gz QZIVELCTIVYNQV-JXLNJXQWSA-N 1 1 828.985 5.107 50 30 KKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC[C@H](c5ccc(F)cc5)[C@@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000230011176 572178557 /nfs/dbraw/zinc/17/85/57/572178557.db2.gz PFHSYTOKTREZFF-DGDQYRQOSA-N 1 1 561.694 6.353 50 30 biogenic KKEAMO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@H]1C ZINC000248083669 572253250 /nfs/dbraw/zinc/25/32/50/572253250.db2.gz KELPGJRNJIWNQE-OOWIMERYSA-N 1 1 523.787 6.204 50 30 KKEAMO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000248147216 572255417 /nfs/dbraw/zinc/25/54/17/572255417.db2.gz TWASYXLAYVVVEI-ZPULPCPSSA-N 1 1 582.656 6.242 50 30 KKEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000248190167 572256491 /nfs/dbraw/zinc/25/64/91/572256491.db2.gz KHTBQXMEHFNCNM-DFYDWHIGSA-N 1 1 512.694 6.726 50 30 KKEAMO CC(C)CN(C[C@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248214692 572256764 /nfs/dbraw/zinc/25/67/64/572256764.db2.gz FTUBFKKBHKVXAZ-YWEHKCAJSA-N 1 1 580.588 7.877 50 30 KKEAMO CC(C)CN(C[C@@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248224829 572256786 /nfs/dbraw/zinc/25/67/86/572256786.db2.gz IUNKPUUJZYOVBE-CUBQBAPOSA-N 1 1 580.588 7.877 50 30 KKEAMO COc1ccc(CC/N=C2/C[C@H](c3ccccc3)[N@@H+](CCc3ccc(OC)c(OC)c3)C[C@]2(C)O)cc1OC ZINC000250252530 572258960 /nfs/dbraw/zinc/25/89/60/572258960.db2.gz TYHNYIKMAKFKGA-SPZZCYSYSA-N 1 1 532.681 5.145 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000253499826 572293912 /nfs/dbraw/zinc/29/39/12/572293912.db2.gz OZJCHCMGKZJUAK-JQYNYZTESA-N 1 1 535.725 5.852 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000253499826 572293913 /nfs/dbraw/zinc/29/39/13/572293913.db2.gz OZJCHCMGKZJUAK-JQYNYZTESA-N 1 1 535.725 5.852 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000253500087 572294050 /nfs/dbraw/zinc/29/40/50/572294050.db2.gz VUAKJXZHTKSPSZ-YZXWHGIUSA-N 1 1 533.709 5.772 50 30 KKEAMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000253500087 572294051 /nfs/dbraw/zinc/29/40/51/572294051.db2.gz VUAKJXZHTKSPSZ-YZXWHGIUSA-N 1 1 533.709 5.772 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000253533336 572299301 /nfs/dbraw/zinc/29/93/01/572299301.db2.gz HYHFNIUSIBDVRR-SSMVHSCMSA-N 1 1 619.891 6.496 50 30 KKEAMO C[C@@H]1C[C@@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000253533251 572299315 /nfs/dbraw/zinc/29/93/15/572299315.db2.gz DUWJWUDMHJCAJI-RCSBIZBYSA-N 1 1 589.865 6.487 50 30 KKEAMO Cc1cccc(-n2c(=O)c(=Cc3ccccc3C(F)(F)F)sc2=C(C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000254660253 572303237 /nfs/dbraw/zinc/30/32/37/572303237.db2.gz ZUTDOAMPJGZUPO-UHFFFAOYSA-N 1 1 664.753 5.663 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000257360798 572322186 /nfs/dbraw/zinc/32/21/86/572322186.db2.gz HYHFNIUSIBDVRR-NZKDGRIVSA-N 1 1 619.891 6.496 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000257360797 572322211 /nfs/dbraw/zinc/32/22/11/572322211.db2.gz HYHFNIUSIBDVRR-MMZAUEERSA-N 1 1 619.891 6.496 50 30 KKEAMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000257360796 572322213 /nfs/dbraw/zinc/32/22/13/572322213.db2.gz HYHFNIUSIBDVRR-LVYFECSPSA-N 1 1 619.891 6.496 50 30 KKEAMO