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)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292039 1070955680 /nfs/dbraw/zinc/95/56/80/1070955680.db2.gz WQOUMRROBOJZLD-UOWMXVQPSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292039 1070955687 /nfs/dbraw/zinc/95/56/87/1070955687.db2.gz WQOUMRROBOJZLD-UOWMXVQPSA-N 1 2 597.627 6.141 50 30 KKEALO C[N@@H+]1CCc2c(sc(/N=C/c3cc(Br)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000001250323 551632610 /nfs/dbraw/zinc/63/26/10/551632610.db2.gz ZUKRFAFOYSCTIR-NUGSKGIGSA-N 1 2 530.282 5.673 50 30 KKEALO C[N@H+]1CCc2c(sc(/N=C/c3cc(Br)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000001250323 551632612 /nfs/dbraw/zinc/63/26/12/551632612.db2.gz ZUKRFAFOYSCTIR-NUGSKGIGSA-N 1 2 530.282 5.673 50 30 KKEALO COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000001276549 551635847 /nfs/dbraw/zinc/63/58/47/551635847.db2.gz PJNJPHVPJKIZEA-UHFFFAOYSA-N 1 2 584.757 6.426 50 30 KKEALO CCOc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002268751 552085732 /nfs/dbraw/zinc/08/57/32/552085732.db2.gz KKEMSCJCOLSTSW-ZLSVPYIESA-N 1 2 516.616 7.955 50 30 KKEALO Oc1c(Br)cc(Br)cc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000002357077 552101253 /nfs/dbraw/zinc/10/12/53/552101253.db2.gz AFNZFILSRBBQNY-JFLMPSFJSA-N 1 2 527.260 5.639 50 30 KKEALO COc1ccc(CC[NH+]=C(Nc2cccc(C(F)(F)F)c2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000008425814 553016538 /nfs/dbraw/zinc/01/65/38/553016538.db2.gz VEVCYRICYIRONL-DEOSSOPVSA-N 1 2 557.594 5.608 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCCC(C)C ZINC000008440930 553038858 /nfs/dbraw/zinc/03/88/58/553038858.db2.gz GNFCDUWNPKSYFP-HHHXNRCGSA-N 1 2 557.087 5.074 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859673 553169817 /nfs/dbraw/zinc/16/98/17/553169817.db2.gz OTOYMTUVLKVGOQ-XMMPIXPASA-N 1 2 509.990 5.003 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859673 553169820 /nfs/dbraw/zinc/16/98/20/553169820.db2.gz OTOYMTUVLKVGOQ-XMMPIXPASA-N 1 2 509.990 5.003 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000009019243 553200966 /nfs/dbraw/zinc/20/09/66/553200966.db2.gz YMJNLLRXTZBXHH-MUUNZHRXSA-N 1 2 520.670 5.037 50 30 KKEALO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009357850 553247247 /nfs/dbraw/zinc/24/72/47/553247247.db2.gz WCSFUJRSXGWBGX-KMRXNPHXSA-N 1 2 529.637 5.444 50 30 KKEALO N#CC(C#N)C[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000013598846 553477460 /nfs/dbraw/zinc/47/74/60/553477460.db2.gz YTSQGXDHOXDDRS-JBOQNHBVSA-N 1 2 505.618 5.154 50 30 KKEALO FC(F)(F)c1ccc(NC(=CC=[NH+]c2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)cc1 ZINC000016400134 553562611 /nfs/dbraw/zinc/56/26/11/553562611.db2.gz SYNMRWNNTMNUCR-VBHBRTPISA-N 1 2 513.279 8.342 50 30 KKEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000016731437 553577070 /nfs/dbraw/zinc/57/70/70/553577070.db2.gz BICNSWQYZTYQEQ-MUUNZHRXSA-N 1 2 525.580 5.578 50 30 KKEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000016731437 553577073 /nfs/dbraw/zinc/57/70/73/553577073.db2.gz BICNSWQYZTYQEQ-MUUNZHRXSA-N 1 2 525.580 5.578 50 30 KKEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(-c4nnc(Cl)c5ccccc54)cc1)[N@H+](C)CC3)OCO2 ZINC000020410605 553646056 /nfs/dbraw/zinc/64/60/56/553646056.db2.gz XRBKGFKMKWDUBN-HSZRJFAPSA-N 1 2 513.981 5.299 50 30 biogenic KKEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(-c4nnc(Cl)c5ccccc54)cc1)[N@@H+](C)CC3)OCO2 ZINC000020410605 553646059 /nfs/dbraw/zinc/64/60/59/553646059.db2.gz XRBKGFKMKWDUBN-HSZRJFAPSA-N 1 2 513.981 5.299 50 30 biogenic KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000085994167 553692858 /nfs/dbraw/zinc/69/28/58/553692858.db2.gz PBHFSZWKNHEKBL-MUUNZHRXSA-N 1 2 507.590 5.439 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000085994167 553692859 /nfs/dbraw/zinc/69/28/59/553692859.db2.gz PBHFSZWKNHEKBL-MUUNZHRXSA-N 1 2 507.590 5.439 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023444929 553779623 /nfs/dbraw/zinc/77/96/23/553779623.db2.gz HGLNJESKLZRRRX-PMERELPUSA-N 1 2 512.629 5.013 50 30 KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023445486 553779977 /nfs/dbraw/zinc/77/99/77/553779977.db2.gz OHJAKPDIZGQWMW-MHZLTWQESA-N 1 2 524.448 5.590 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080758 553788469 /nfs/dbraw/zinc/78/84/69/553788469.db2.gz IOEGZGDCTYAIRA-HSZRJFAPSA-N 1 2 515.448 5.076 50 30 KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)OCc2ccc(C#N)cc2)c1 ZINC000025146110 553795068 /nfs/dbraw/zinc/79/50/68/553795068.db2.gz SRBRXEJUIWQKCO-HKBQPEDESA-N 1 2 505.618 5.436 50 30 KKEALO N#Cc1cccc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)c1 ZINC000025152574 553797002 /nfs/dbraw/zinc/79/70/02/553797002.db2.gz NLIZWSYHLWDVPB-UHFFFAOYSA-N 1 2 517.511 5.252 50 30 KKEALO CCCCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000097951290 553808116 /nfs/dbraw/zinc/80/81/16/553808116.db2.gz VAMOMITZODBMKI-UHFFFAOYSA-N 1 2 504.700 7.118 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1c2ccccc2cc2ccccc21 ZINC000097951422 553808845 /nfs/dbraw/zinc/80/88/45/553808845.db2.gz JWDJQCZATQYZFR-UHFFFAOYSA-N 1 2 547.831 11.436 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000097951401 553808877 /nfs/dbraw/zinc/80/88/77/553808877.db2.gz QMLRCYPFQIDCDO-UHFFFAOYSA-N 1 2 542.606 9.598 50 30 KKEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097952526 553816367 /nfs/dbraw/zinc/81/63/67/553816367.db2.gz KZNLBNCMLXRGFD-GDLZYMKVSA-N 1 2 537.616 5.448 50 30 KKEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097952526 553816370 /nfs/dbraw/zinc/81/63/70/553816370.db2.gz KZNLBNCMLXRGFD-GDLZYMKVSA-N 1 2 537.616 5.448 50 30 KKEALO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952587 553816979 /nfs/dbraw/zinc/81/69/79/553816979.db2.gz YGDWLQHLRDEHFA-LJAQVGFWSA-N 1 2 537.616 5.448 50 30 KKEALO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952587 553816982 /nfs/dbraw/zinc/81/69/82/553816982.db2.gz YGDWLQHLRDEHFA-LJAQVGFWSA-N 1 2 537.616 5.448 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955613 553832071 /nfs/dbraw/zinc/83/20/71/553832071.db2.gz RMWCCLOOBRJDTN-LGGPFLRQSA-N 1 2 535.600 5.667 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955613 553832072 /nfs/dbraw/zinc/83/20/72/553832072.db2.gz RMWCCLOOBRJDTN-LGGPFLRQSA-N 1 2 535.600 5.667 50 30 KKEALO CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC(C)C)CC(C)C)C1 ZINC000029492052 553845413 /nfs/dbraw/zinc/84/54/13/553845413.db2.gz GIKUBILGXYMSLL-MVAKIDQKSA-N 1 2 614.813 5.428 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097966900 553911438 /nfs/dbraw/zinc/91/14/38/553911438.db2.gz MVUTZBKMDTYKOT-HKBQPEDESA-N 1 2 554.687 5.437 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000097966914 553911967 /nfs/dbraw/zinc/91/19/67/553911967.db2.gz HEEQRHZPHKVVPP-GDLZYMKVSA-N 1 2 544.623 5.014 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967386 553917639 /nfs/dbraw/zinc/91/76/39/553917639.db2.gz HAMPJURZEFITQN-PBBNMVCDSA-N 1 2 559.663 5.309 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967388 553917720 /nfs/dbraw/zinc/91/77/20/553917720.db2.gz HAMPJURZEFITQN-ONOMSOESSA-N 1 2 559.663 5.309 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097967472 553918904 /nfs/dbraw/zinc/91/89/04/553918904.db2.gz NMQJZRQLTASKJQ-HEIROHQZSA-N 1 2 593.680 5.853 50 30 KKEALO CCOC(=O)c1c(/N=C/c2cc(I)cc(I)c2O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000033353283 553924215 /nfs/dbraw/zinc/92/42/15/553924215.db2.gz JECFBQKQYVNBEY-KKMKTNMSSA-N 1 2 672.326 6.149 50 30 KKEALO CCOC(=O)c1c(/N=C/c2cc(I)cc(I)c2O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000033353283 553924217 /nfs/dbraw/zinc/92/42/17/553924217.db2.gz JECFBQKQYVNBEY-KKMKTNMSSA-N 1 2 672.326 6.149 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000097999544 554043729 /nfs/dbraw/zinc/04/37/29/554043729.db2.gz IDPKDGBAJUXDRI-UHFFFAOYSA-N 1 2 616.916 10.239 50 30 KKEALO CCCCCCC[NH+]=C(Nc1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000098003554 554055153 /nfs/dbraw/zinc/05/51/53/554055153.db2.gz SVDFXGYCKITSEW-QFIPXVFZSA-N 1 2 554.059 6.667 50 30 KKEALO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302524 554212334 /nfs/dbraw/zinc/21/23/34/554212334.db2.gz FYQXAYOJGYBSQP-DEOSSOPVSA-N 1 2 503.599 5.140 50 30 KKEALO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302524 554212336 /nfs/dbraw/zinc/21/23/36/554212336.db2.gz FYQXAYOJGYBSQP-DEOSSOPVSA-N 1 2 503.599 5.140 50 30 KKEALO Cc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(OC(F)(F)Cl)cc3)=[NH+]CCc3ccccc3)C2=O)c(C)c1 ZINC000100092298 554212598 /nfs/dbraw/zinc/21/25/98/554212598.db2.gz VSYDXTCZUVFPLJ-DEOSSOPVSA-N 1 2 558.050 6.547 50 30 KKEALO CC1(C)CC(=O)C(C(c2[nH+]c(-c3ccc(Cl)cc3)n3ccccc23)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100835007 554483475 /nfs/dbraw/zinc/48/34/75/554483475.db2.gz CHSBMKIBBGMPFC-SANMLTNESA-N 1 2 519.041 6.514 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Br)c1 ZINC000101101137 554588066 /nfs/dbraw/zinc/58/80/66/554588066.db2.gz VICIDITZSZLAQX-WGGXKBPPSA-N 1 2 605.529 5.481 50 30 KKEALO C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)c1 ZINC000101215738 554681630 /nfs/dbraw/zinc/68/16/30/554681630.db2.gz KLRRGIVHNUYSDM-UHFFFAOYSA-N 1 2 571.046 5.437 50 30 KKEALO C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)c1 ZINC000101215738 554681632 /nfs/dbraw/zinc/68/16/32/554681632.db2.gz KLRRGIVHNUYSDM-UHFFFAOYSA-N 1 2 571.046 5.437 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312886 554721063 /nfs/dbraw/zinc/72/10/63/554721063.db2.gz AQZJVQCZOOMNBR-JWXXLELASA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312886 554721066 /nfs/dbraw/zinc/72/10/66/554721066.db2.gz AQZJVQCZOOMNBR-JWXXLELASA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318654 554725955 /nfs/dbraw/zinc/72/59/55/554725955.db2.gz KVUJWPMSFGUUSH-UMKORLBGSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318654 554725958 /nfs/dbraw/zinc/72/59/58/554725958.db2.gz KVUJWPMSFGUUSH-UMKORLBGSA-N 1 2 596.639 5.962 50 30 KKEALO Cc1nc(Sc2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000101346064 554737438 /nfs/dbraw/zinc/73/74/38/554737438.db2.gz AAIIJPUKZHAXRI-HSZRJFAPSA-N 1 2 570.136 5.557 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102491878 554939295 /nfs/dbraw/zinc/93/92/95/554939295.db2.gz AXPFYEWZKZTJND-SZYGQJGOSA-N 1 2 600.712 5.125 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102491868 554939383 /nfs/dbraw/zinc/93/93/83/554939383.db2.gz AXPFYEWZKZTJND-KFLIVHAJSA-N 1 2 600.712 5.125 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000102507960 554945226 /nfs/dbraw/zinc/94/52/26/554945226.db2.gz HROKQQDCPQZYMV-MOBKVPTQSA-N 1 2 500.382 5.101 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000102507960 554945228 /nfs/dbraw/zinc/94/52/28/554945228.db2.gz HROKQQDCPQZYMV-MOBKVPTQSA-N 1 2 500.382 5.101 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000102532469 554954363 /nfs/dbraw/zinc/95/43/63/554954363.db2.gz ZMJWDWWDHBXDTB-HOGKFDNTSA-N 1 2 544.833 5.210 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000102532469 554954366 /nfs/dbraw/zinc/95/43/66/554954366.db2.gz ZMJWDWWDHBXDTB-HOGKFDNTSA-N 1 2 544.833 5.210 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000102540897 554957436 /nfs/dbraw/zinc/95/74/36/554957436.db2.gz KAVDMLRTYUTWSR-YVFJIHQOSA-N 1 2 592.733 5.122 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000102649707 554995121 /nfs/dbraw/zinc/99/51/21/554995121.db2.gz KAVDMLRTYUTWSR-MXGWOCHPSA-N 1 2 592.733 5.122 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102711731 555016706 /nfs/dbraw/zinc/01/67/06/555016706.db2.gz YIPYHMUQTPHCSU-AHPONGEQSA-N 1 2 549.671 6.406 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102711731 555016709 /nfs/dbraw/zinc/01/67/09/555016709.db2.gz YIPYHMUQTPHCSU-AHPONGEQSA-N 1 2 549.671 6.406 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770775 555058008 /nfs/dbraw/zinc/05/80/08/555058008.db2.gz XBCYGHQJRDOKSI-NMSSPVSYSA-N 1 2 512.393 5.025 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770775 555058010 /nfs/dbraw/zinc/05/80/10/555058010.db2.gz XBCYGHQJRDOKSI-NMSSPVSYSA-N 1 2 512.393 5.025 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000102862995 555092952 /nfs/dbraw/zinc/09/29/52/555092952.db2.gz JXSWATBLUHLBDL-MOBKVPTQSA-N 1 2 544.833 5.210 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000102862995 555092954 /nfs/dbraw/zinc/09/29/54/555092954.db2.gz JXSWATBLUHLBDL-MOBKVPTQSA-N 1 2 544.833 5.210 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102874652 555104855 /nfs/dbraw/zinc/10/48/55/555104855.db2.gz LWGOVKPVVNITFD-CZNAVJSXSA-N 1 2 561.506 5.625 50 30 KKEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102891018 555126515 /nfs/dbraw/zinc/12/65/15/555126515.db2.gz UXSHLOMFHSHFCR-WGGXKBPPSA-N 1 2 537.616 5.291 50 30 KKEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102891018 555126517 /nfs/dbraw/zinc/12/65/17/555126517.db2.gz UXSHLOMFHSHFCR-WGGXKBPPSA-N 1 2 537.616 5.291 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929819 555155802 /nfs/dbraw/zinc/15/58/02/555155802.db2.gz UPFIRFUEHBPYDT-CZNAVJSXSA-N 1 2 501.627 5.481 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929819 555155803 /nfs/dbraw/zinc/15/58/03/555155803.db2.gz UPFIRFUEHBPYDT-CZNAVJSXSA-N 1 2 501.627 5.481 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000102996165 555195840 /nfs/dbraw/zinc/19/58/40/555195840.db2.gz LLAKSFSLKQISBF-JHOBJCJYSA-N 1 2 525.759 5.514 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000102996165 555195842 /nfs/dbraw/zinc/19/58/42/555195842.db2.gz LLAKSFSLKQISBF-JHOBJCJYSA-N 1 2 525.759 5.514 50 30 KKEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103385982 555374070 /nfs/dbraw/zinc/37/40/70/555374070.db2.gz PIPPVRFMUTXOLM-UHFFFAOYSA-N 1 2 624.191 6.915 50 30 KKEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103392197 555376293 /nfs/dbraw/zinc/37/62/93/555376293.db2.gz LJVVJOIZQMEJMX-UHFFFAOYSA-N 1 2 568.102 5.700 50 30 KKEALO 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+]c5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000095561171 562763314 /nfs/dbraw/zinc/76/33/14/562763314.db2.gz YYIHTDVMUIVVOD-HSQDAVBGSA-N 1 2 546.796 7.734 50 30 KKEALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000103527122 571361734 /nfs/dbraw/zinc/36/17/34/571361734.db2.gz AGJPJWCLXWTMGS-XWSGIVAFSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000103527122 571361735 /nfs/dbraw/zinc/36/17/35/571361735.db2.gz AGJPJWCLXWTMGS-XWSGIVAFSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)cc1OC ZINC000113560573 571440013 /nfs/dbraw/zinc/44/00/13/571440013.db2.gz MZLAQAVOLWHNOM-OOAGYTMSSA-N 1 2 615.777 5.068 50 30 KKEALO COc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)cc1OC ZINC000113560570 571440051 /nfs/dbraw/zinc/44/00/51/571440051.db2.gz MZLAQAVOLWHNOM-RVABBBBJSA-N 1 2 615.777 5.068 50 30 KKEALO CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](Cc3[nH]c4ccccc4[nH+]3)c3ccc(F)cc3)C1=O)O2 ZINC000263585308 572117584 /nfs/dbraw/zinc/11/75/84/572117584.db2.gz HEBGSGPIICTNNX-BOKWSFGISA-N 1 2 581.600 5.158 50 30 KKEALO CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](Cc3[nH]c4ccccc4[nH+]3)c3ccc(Cl)cc3)C1=O)O2 ZINC000263585894 572120978 /nfs/dbraw/zinc/12/09/78/572120978.db2.gz NQJDRHFYXFAQSM-BOKWSFGISA-N 1 2 598.055 5.672 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229618771 572157251 /nfs/dbraw/zinc/15/72/51/572157251.db2.gz ZSWWIYGNKMRIHO-XMFJDCMESA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229618771 572157255 /nfs/dbraw/zinc/15/72/55/572157255.db2.gz ZSWWIYGNKMRIHO-XMFJDCMESA-N 1 2 587.075 6.887 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]41)[N@H+](C)CC3)OCO2 ZINC000229999766 572177780 /nfs/dbraw/zinc/17/77/80/572177780.db2.gz ZRQMXWHSXXGXDP-AOTSAELSSA-N 1 2 527.661 5.461 50 30 biogenic KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]41)[N@@H+](C)CC3)OCO2 ZINC000229999766 572177781 /nfs/dbraw/zinc/17/77/81/572177781.db2.gz ZRQMXWHSXXGXDP-AOTSAELSSA-N 1 2 527.661 5.461 50 30 biogenic KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C ZINC000245328306 572234823 /nfs/dbraw/zinc/23/48/23/572234823.db2.gz MVJACUNDDPARPO-KPURRNSFSA-N 1 2 513.723 5.645 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C ZINC000245328306 572234824 /nfs/dbraw/zinc/23/48/24/572234824.db2.gz MVJACUNDDPARPO-KPURRNSFSA-N 1 2 513.723 5.645 50 30 KKEALO O=[N+]([O-])c1ccc(N=NC(Cc2ccccc2)=C(Cc2ccccc2)[NH2+]Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000250813924 572259274 /nfs/dbraw/zinc/25/92/74/572259274.db2.gz NFIRDDLXOJLYQZ-AVIMUQFTSA-N 1 2 508.538 6.224 50 30 KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@](O)(C#C[C@@H]4c5c(cc6c(c5OC)OCO6)CC[N@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000252695375 572281896 /nfs/dbraw/zinc/28/18/96/572281896.db2.gz ZATVJUKEEGPYDP-GMOMCCGXSA-N 1 2 529.677 5.252 50 30 KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@](O)(C#C[C@@H]4c5c(cc6c(c5OC)OCO6)CC[N@@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000252695375 572281897 /nfs/dbraw/zinc/28/18/97/572281897.db2.gz ZATVJUKEEGPYDP-GMOMCCGXSA-N 1 2 529.677 5.252 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253372886 572282103 /nfs/dbraw/zinc/28/21/03/572282103.db2.gz HBEHZRFOSIHRIT-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253372886 572282104 /nfs/dbraw/zinc/28/21/04/572282104.db2.gz HBEHZRFOSIHRIT-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253372723 572282217 /nfs/dbraw/zinc/28/22/17/572282217.db2.gz GIZBBBVZUSIZLB-JXFTZBDYSA-N 1 2 553.618 5.628 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253372723 572282218 /nfs/dbraw/zinc/28/22/18/572282218.db2.gz GIZBBBVZUSIZLB-JXFTZBDYSA-N 1 2 553.618 5.628 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253378247 572282422 /nfs/dbraw/zinc/28/24/22/572282422.db2.gz ZSWWIYGNKMRIHO-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253378247 572282423 /nfs/dbraw/zinc/28/24/23/572282423.db2.gz ZSWWIYGNKMRIHO-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253487861 572290896 /nfs/dbraw/zinc/29/08/96/572290896.db2.gz SBSWJWUNUHQIFJ-JXFTZBDYSA-N 1 2 620.492 6.877 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253487861 572290897 /nfs/dbraw/zinc/29/08/97/572290897.db2.gz SBSWJWUNUHQIFJ-JXFTZBDYSA-N 1 2 620.492 6.877 50 30 KKEALO CN(C)c1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(N)[nH+]1 ZINC000106605084 1071070457 /nfs/dbraw/zinc/07/04/57/1071070457.db2.gz KBFCJWZWQBIVTD-UHFFFAOYSA-N 1 2 580.374 6.052 50 30 KKEALO COc1ccc(N2CCN(/C(=[NH+]/c3sc(-c4ccccc4)nc3-c3ccccc3)c3ccc(C)cc3)CC2)cc1 ZINC000585152386 1071296171 /nfs/dbraw/zinc/29/61/71/1071296171.db2.gz XQKPVJXVKIOGDR-WIKZRCHHSA-N 1 2 544.724 7.695 50 30 KKEALO COc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000002054389 551739426 /nfs/dbraw/zinc/73/94/26/551739426.db2.gz CCUNELBHYTXERR-WFSVGJBZSA-N 1 2 528.652 7.743 50 30 biogenic KKEALO Cc1cccc(C)c1NC(=S)N/N=C1\c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000003587901 552391813 /nfs/dbraw/zinc/39/18/13/552391813.db2.gz BOZWGEPHNSPNHY-VEWQFJOQSA-N 1 2 511.695 5.253 50 30 KKEALO COc1ccc(NC(=[NH+]CCc2ccc(OC)c(OC)c2)S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000008431888 553024406 /nfs/dbraw/zinc/02/44/06/553024406.db2.gz SBRXGUOOCMHBLB-RUZDIDTESA-N 1 2 554.068 5.251 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000008440935 553038898 /nfs/dbraw/zinc/03/88/98/553038898.db2.gz QYCIBPCTVFHBBU-NDEPHWFRSA-N 1 2 591.502 5.329 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009373859 553250758 /nfs/dbraw/zinc/25/07/58/553250758.db2.gz JAENGFYSVJIPAU-HRFSGMKKSA-N 1 2 515.610 5.054 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009373859 553250760 /nfs/dbraw/zinc/25/07/60/553250760.db2.gz JAENGFYSVJIPAU-HRFSGMKKSA-N 1 2 515.610 5.054 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(O)c2)cc1 ZINC000009425042 553259144 /nfs/dbraw/zinc/25/91/44/553259144.db2.gz FZDSYMVTJPUUJC-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(O)c2)cc1 ZINC000009425042 553259147 /nfs/dbraw/zinc/25/91/47/553259147.db2.gz FZDSYMVTJPUUJC-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009993820 553324146 /nfs/dbraw/zinc/32/41/46/553324146.db2.gz IJHWHSPLIOVTET-MUUNZHRXSA-N 1 2 520.670 5.208 50 30 KKEALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000013655241 553480597 /nfs/dbraw/zinc/48/05/97/553480597.db2.gz NQXLLNZNYIGUAA-QEIBWJMMSA-N 1 2 500.389 5.115 50 30 KKEALO C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000013655247 553480622 /nfs/dbraw/zinc/48/06/22/553480622.db2.gz NQXLLNZNYIGUAA-NYSPCTSCSA-N 1 2 500.389 5.115 50 30 KKEALO Cc1ccc(SC=C(O)NC(NCCc2c[nH]c3ccc(Cl)cc23)=[NH+]c2nc(C)cc(C)n2)cc1 ZINC000014671534 553518961 /nfs/dbraw/zinc/51/89/61/553518961.db2.gz FTOAMBXMCJVDJG-UHFFFAOYSA-N 1 2 507.063 5.456 50 30 KKEALO COc1ccc2[nH]cc(CCNC(NC(O)=CSc3ccc(Cl)cc3)=[NH+]c3nc(C)cc(C)n3)c2c1 ZINC000018223141 553610778 /nfs/dbraw/zinc/61/07/78/553610778.db2.gz LPLQBXZLOBNLSJ-UHFFFAOYSA-N 1 2 523.062 5.156 50 30 KKEALO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1CCC(C)C ZINC000019808372 553617710 /nfs/dbraw/zinc/61/77/10/553617710.db2.gz UKJKGAXQKIEAEH-UHFFFAOYSA-N 1 2 520.508 6.885 50 30 KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@@](O)(C#C[C@H]4c5c(cc6c(c5OC)OCO6)CC[N@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000020112334 553694234 /nfs/dbraw/zinc/69/42/34/553694234.db2.gz ZATVJUKEEGPYDP-TZJSCCGMSA-N 1 2 529.677 5.252 50 30 biogenic KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@@](O)(C#C[C@H]4c5c(cc6c(c5OC)OCO6)CC[N@@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000020112334 553694235 /nfs/dbraw/zinc/69/42/35/553694235.db2.gz ZATVJUKEEGPYDP-TZJSCCGMSA-N 1 2 529.677 5.252 50 30 biogenic KKEALO [NH2+]=C(NOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742554 553711781 /nfs/dbraw/zinc/71/17/81/553711781.db2.gz HIFWLEMRIQRFFX-UHFFFAOYSA-N 1 2 544.761 6.059 50 30 KKEALO [NH2+]=C(NOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742547 553711847 /nfs/dbraw/zinc/71/18/47/553711847.db2.gz MONHGHMHUQIYHK-UHFFFAOYSA-N 1 2 555.313 5.314 50 30 KKEALO N#Cc1c(/N=C2/c3cc(Br)ccc3N(C[NH+](Cc3ccccc3)Cc3ccccc3)C2=O)sc2c1CCCC2 ZINC000096022462 553721252 /nfs/dbraw/zinc/72/12/52/553721252.db2.gz HJYHURCNNXVAIG-GXVXDJONSA-N 1 2 595.566 7.388 50 30 KKEALO CCCCCCCCCC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022816725 553751465 /nfs/dbraw/zinc/75/14/65/553751465.db2.gz VIQCGTZFEYDQMR-UHFFFAOYSA-N 1 2 591.784 8.000 50 30 world KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023445533 553780040 /nfs/dbraw/zinc/78/00/40/553780040.db2.gz MBIHPGRJYDMHLY-SSEXGKCCSA-N 1 2 512.629 5.013 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023446100 553780347 /nfs/dbraw/zinc/78/03/47/553780347.db2.gz VNRJGYIDBGXWNN-PMERELPUSA-N 1 2 512.629 5.013 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023452570 553782781 /nfs/dbraw/zinc/78/27/81/553782781.db2.gz ADPLWWWDHLTFSN-LJAQVGFWSA-N 1 2 530.619 5.153 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)OCc2ccc(C#N)cc2)c1 ZINC000025144908 553794740 /nfs/dbraw/zinc/79/47/40/553794740.db2.gz WQNSTOCZOPQRST-GDLZYMKVSA-N 1 2 509.606 5.337 50 30 KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000025149725 553796060 /nfs/dbraw/zinc/79/60/60/553796060.db2.gz BFANZKIAJBRRBQ-MHZLTWQESA-N 1 2 511.647 5.497 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000097952295 553814757 /nfs/dbraw/zinc/81/47/57/553814757.db2.gz UDDXZXAJNPDBES-WJOKGBTCSA-N 1 2 549.671 6.563 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000097952295 553814760 /nfs/dbraw/zinc/81/47/60/553814760.db2.gz UDDXZXAJNPDBES-WJOKGBTCSA-N 1 2 549.671 6.563 50 30 KKEALO COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097952527 553816342 /nfs/dbraw/zinc/81/63/42/553816342.db2.gz KZNLBNCMLXRGFD-LJAQVGFWSA-N 1 2 537.616 5.448 50 30 KKEALO COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097952527 553816345 /nfs/dbraw/zinc/81/63/45/553816345.db2.gz KZNLBNCMLXRGFD-LJAQVGFWSA-N 1 2 537.616 5.448 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952605 553817017 /nfs/dbraw/zinc/81/70/17/553817017.db2.gz CZCRITUEPQRFLD-PMERELPUSA-N 1 2 535.644 6.002 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952605 553817021 /nfs/dbraw/zinc/81/70/21/553817021.db2.gz CZCRITUEPQRFLD-PMERELPUSA-N 1 2 535.644 6.002 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000097954092 553821323 /nfs/dbraw/zinc/82/13/23/553821323.db2.gz LDRVQZXQBAHOPL-AREMUKBSSA-N 1 2 513.619 5.501 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097955706 553833171 /nfs/dbraw/zinc/83/31/71/553833171.db2.gz FZJADHXKGAOPQK-MMTVBGGISA-N 1 2 545.636 5.063 50 30 KKEALO CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC(C)C)CC(C)C)C1 ZINC000029492047 553845552 /nfs/dbraw/zinc/84/55/52/553845552.db2.gz GIKUBILGXYMSLL-GTNUZBGFSA-N 1 2 614.813 5.428 50 30 KKEALO CC[NH+]=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000097966143 553907368 /nfs/dbraw/zinc/90/73/68/553907368.db2.gz VYPHNTBTYYCSMB-HNNXBMFYSA-N 1 2 538.787 5.529 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000097966749 553910050 /nfs/dbraw/zinc/91/00/50/553910050.db2.gz FORSEMNXOQCWEV-LJAQVGFWSA-N 1 2 553.615 5.153 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000097966742 553910059 /nfs/dbraw/zinc/91/00/59/553910059.db2.gz ZSGRRMLUMLRIKX-AREMUKBSSA-N 1 2 571.512 5.237 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000097966847 553911255 /nfs/dbraw/zinc/91/12/55/553911255.db2.gz FOBUOIKFHJJRTL-RUZDIDTESA-N 1 2 547.479 5.390 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)cc1C ZINC000097966917 553911949 /nfs/dbraw/zinc/91/19/49/553911949.db2.gz GGSZPINMMQFCSU-SANMLTNESA-N 1 2 571.512 5.237 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000097967031 553913090 /nfs/dbraw/zinc/91/30/90/553913090.db2.gz QCHWFRJWEKFTBU-LJAQVGFWSA-N 1 2 595.523 6.181 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000097969443 553941217 /nfs/dbraw/zinc/94/12/17/553941217.db2.gz KMHRSFJYRZWPMB-GDLZYMKVSA-N 1 2 542.632 5.097 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000097969520 553941973 /nfs/dbraw/zinc/94/19/73/553941973.db2.gz UWPKKUBQFYZDIS-GJBXTBEHSA-N 1 2 612.723 5.288 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097970688 553957595 /nfs/dbraw/zinc/95/75/95/553957595.db2.gz GHPPAQVVACKCTE-WKRVVKTRSA-N 1 2 579.653 5.463 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097970781 553958630 /nfs/dbraw/zinc/95/86/30/553958630.db2.gz JAENGFYSVJIPAU-NFQMXDRXSA-N 1 2 515.610 5.054 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097970781 553958632 /nfs/dbraw/zinc/95/86/32/553958632.db2.gz JAENGFYSVJIPAU-NFQMXDRXSA-N 1 2 515.610 5.054 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCCC(C)C ZINC000097970977 553959849 /nfs/dbraw/zinc/95/98/49/553959849.db2.gz NTSJVBIVAZSVGP-SLGOVJDISA-N 1 2 592.733 5.134 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097970954 553959889 /nfs/dbraw/zinc/95/98/89/553959889.db2.gz DXYCMAVYPSEBEB-SSEXGKCCSA-N 1 2 540.660 5.183 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046754 554143151 /nfs/dbraw/zinc/14/31/51/554143151.db2.gz XVTUOWPUDQLWBI-DEOSSOPVSA-N 1 2 533.452 5.083 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000098047047 554146057 /nfs/dbraw/zinc/14/60/57/554146057.db2.gz KDSYNJDXIAOOQO-HKBQPEDESA-N 1 2 568.670 5.653 50 30 KKEALO CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(/C=[NH+]/Cc4cccc5ccccc54)c4ccccc4C3c3ccccc32)cc1 ZINC000100039303 554191951 /nfs/dbraw/zinc/19/19/51/554191951.db2.gz GCZGRNHNZZPSJD-VFAVGRHPSA-N 1 2 562.669 7.060 50 30 KKEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)CC1)c1cccc(N2CCCC2)c1 ZINC000101278875 554705094 /nfs/dbraw/zinc/70/50/94/554705094.db2.gz RYWCSKJEINVPSN-SANMLTNESA-N 1 2 569.533 6.259 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000101313220 554721643 /nfs/dbraw/zinc/72/16/43/554721643.db2.gz JJWNXUCDOBOYGK-DWBUDPMASA-N 1 2 612.682 6.250 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000101313220 554721647 /nfs/dbraw/zinc/72/16/47/554721647.db2.gz JJWNXUCDOBOYGK-DWBUDPMASA-N 1 2 612.682 6.250 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318660 554725987 /nfs/dbraw/zinc/72/59/87/554725987.db2.gz QUHHVEIWASLWJA-HATVSKDLSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318660 554725989 /nfs/dbraw/zinc/72/59/89/554725989.db2.gz QUHHVEIWASLWJA-HATVSKDLSA-N 1 2 597.627 6.141 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102168833 554890545 /nfs/dbraw/zinc/89/05/45/554890545.db2.gz UKLVMUDCRJDTDT-CJJGVWJISA-N 1 2 561.506 5.481 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102168829 554890678 /nfs/dbraw/zinc/89/06/78/554890678.db2.gz UKLVMUDCRJDTDT-CZNAVJSXSA-N 1 2 561.506 5.481 50 30 KKEALO CCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000102629780 554989129 /nfs/dbraw/zinc/98/91/29/554989129.db2.gz JANFEGIUMUNSPB-UHFFFAOYSA-N 1 2 583.596 7.881 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000102649709 554995021 /nfs/dbraw/zinc/99/50/21/554995021.db2.gz KAVDMLRTYUTWSR-OHIHJGSSSA-N 1 2 592.733 5.122 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102652209 554996514 /nfs/dbraw/zinc/99/65/14/554996514.db2.gz GHDQPNUKBRKSTN-VTVSLZSGSA-N 1 2 559.663 5.152 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102655474 554998406 /nfs/dbraw/zinc/99/84/06/554998406.db2.gz BXQHQUBNEOHPCP-YJMWBXFMSA-N 1 2 535.600 5.511 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102655474 554998409 /nfs/dbraw/zinc/99/84/09/554998409.db2.gz BXQHQUBNEOHPCP-YJMWBXFMSA-N 1 2 535.600 5.511 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102689454 555007683 /nfs/dbraw/zinc/00/76/83/555007683.db2.gz QORCTSBGWYPVNN-MIOXIQPJSA-N 1 2 575.662 5.134 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)o1 ZINC000102690845 555008320 /nfs/dbraw/zinc/00/83/20/555008320.db2.gz GZCAMEKHRWRESK-ONQGDUAMSA-N 1 2 511.578 5.184 50 30 KKEALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000102885772 555116070 /nfs/dbraw/zinc/11/60/70/555116070.db2.gz XAAHMJFNHFNGNH-XYFQYJLHSA-N 1 2 538.692 5.028 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000102934861 555161980 /nfs/dbraw/zinc/16/19/80/555161980.db2.gz FZNVOHGNCYAYDM-KFLIVHAJSA-N 1 2 582.741 6.016 50 30 KKEALO CCCCCCCCS(=O)(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000103013433 555207699 /nfs/dbraw/zinc/20/76/99/555207699.db2.gz GKXARSMXERLTOQ-NDEPHWFRSA-N 1 2 549.778 5.059 50 30 KKEALO CCCCCCCCS(=O)(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000103013433 555207702 /nfs/dbraw/zinc/20/77/02/555207702.db2.gz GKXARSMXERLTOQ-NDEPHWFRSA-N 1 2 549.778 5.059 50 30 KKEALO CCc1c(C)[nH+]c(-c2cccc(C(F)(F)F)c2)nc1N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000103191094 555333354 /nfs/dbraw/zinc/33/33/54/555333354.db2.gz BWTRLXAGGVPCLV-UHFFFAOYSA-N 1 2 590.490 7.033 50 30 KKEALO CCOc1cccc(-c2ccc3nc(-c4ccc(C)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5C#N)CC4)n3c2)c1 ZINC000103360365 555364657 /nfs/dbraw/zinc/36/46/57/555364657.db2.gz JLUGPXQHZYXQQZ-UHFFFAOYSA-N 1 2 591.737 5.754 50 30 KKEALO COc1cccc(C=CC(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)c1 ZINC000113563332 571440624 /nfs/dbraw/zinc/44/06/24/571440624.db2.gz UVEOANDNXIOWLA-MEQIQYKBSA-N 1 2 585.751 5.059 50 30 KKEALO O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000113563989 571440714 /nfs/dbraw/zinc/44/07/14/571440714.db2.gz NMECVLBIIZTFRJ-BEIAQELNSA-N 1 2 624.615 6.357 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C ZINC000169681880 571557710 /nfs/dbraw/zinc/55/77/10/571557710.db2.gz MVJACUNDDPARPO-PZGXJGMVSA-N 1 2 513.723 5.645 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C ZINC000169681880 571557712 /nfs/dbraw/zinc/55/77/12/571557712.db2.gz MVJACUNDDPARPO-PZGXJGMVSA-N 1 2 513.723 5.645 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000229625705 572157712 /nfs/dbraw/zinc/15/77/12/572157712.db2.gz GNFYDEMOWDFGEM-URURZURFSA-N 1 2 595.611 5.299 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000229625705 572157713 /nfs/dbraw/zinc/15/77/13/572157713.db2.gz GNFYDEMOWDFGEM-URURZURFSA-N 1 2 595.611 5.299 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253378251 572282493 /nfs/dbraw/zinc/28/24/93/572282493.db2.gz ZTORIHGFDGOHMY-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253378251 572282495 /nfs/dbraw/zinc/28/24/95/572282495.db2.gz ZTORIHGFDGOHMY-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)[N@H+](C)CC3)OCO2 ZINC000253531160 572298774 /nfs/dbraw/zinc/29/87/74/572298774.db2.gz MCUPXNVFHLLYNR-VMOXQTMFSA-N 1 2 531.693 5.219 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)[N@@H+](C)CC3)OCO2 ZINC000253531160 572298775 /nfs/dbraw/zinc/29/87/75/572298775.db2.gz MCUPXNVFHLLYNR-VMOXQTMFSA-N 1 2 531.693 5.219 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292116 1070955540 /nfs/dbraw/zinc/95/55/40/1070955540.db2.gz VEIQGRGIBARXFE-KHLUAOTOSA-N 1 2 558.659 6.295 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292116 1070955551 /nfs/dbraw/zinc/95/55/51/1070955551.db2.gz VEIQGRGIBARXFE-KHLUAOTOSA-N 1 2 558.659 6.295 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291971 1070955583 /nfs/dbraw/zinc/95/55/83/1070955583.db2.gz DIFAPERMQLQMLH-HATVSKDLSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291971 1070955588 /nfs/dbraw/zinc/95/55/88/1070955588.db2.gz DIFAPERMQLQMLH-HATVSKDLSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292058 1070955774 /nfs/dbraw/zinc/95/57/74/1070955774.db2.gz TWASYXLAYVVVEI-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292058 1070955782 /nfs/dbraw/zinc/95/57/82/1070955782.db2.gz TWASYXLAYVVVEI-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO Cc1ccc(/C(=[NH+]\c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000585152323 1071296257 /nfs/dbraw/zinc/29/62/57/1071296257.db2.gz PCFWBVFSXKJVAR-XKMRCYARSA-N 1 2 532.688 7.825 50 30 KKEALO C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3[C@H]1C)[C@H](F)C[C@@H]1[C@@]2(C)C/C(=C/n3cc[nH+]c3)C(=O)C(C)(C)[C@@H]2CC[C@]14C ZINC000685945503 529749841 /nfs/dbraw/zinc/74/98/41/529749841.db2.gz YVWPSUXLJFKQQW-BTSPJQTJSA-N 1 2 550.759 7.268 50 30 KKEALO COc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000002054391 551739434 /nfs/dbraw/zinc/73/94/34/551739434.db2.gz CCUNELBHYTXERR-XKBZZJQASA-N 1 2 528.652 7.743 50 30 biogenic KKEALO CCOc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002268753 552085729 /nfs/dbraw/zinc/08/57/29/552085729.db2.gz KKEMSCJCOLSTSW-XPTVTYFISA-N 1 2 516.616 7.955 50 30 KKEALO Cc1cc(C(OC(=O)c2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000003200062 552303803 /nfs/dbraw/zinc/30/38/03/552303803.db2.gz OAYGSAGYQCMGAM-UHFFFAOYSA-N 1 2 502.430 6.476 50 30 KKEALO CCCC/[NH+]=C(\C=C1/SN(c2cccc3ccccc32)C(=S)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000004872134 552488358 /nfs/dbraw/zinc/48/83/58/552488358.db2.gz ZBRMTAKBASFZKB-HZYVJHSQSA-N 1 2 562.591 9.537 50 30 KKEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000008425808 553016579 /nfs/dbraw/zinc/01/65/79/553016579.db2.gz HBGFKUOBTDEASS-HHHXNRCGSA-N 1 2 615.674 6.397 50 30 KKEALO Clc1ccc(CO/N=C(/Cn2cc[nH+]c2)c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c(Cl)c1 ZINC000008442150 553042902 /nfs/dbraw/zinc/04/29/02/553042902.db2.gz QIXDJWSAUFVSLV-GIBOGKFOSA-N 1 2 604.148 9.004 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009046339 553203750 /nfs/dbraw/zinc/20/37/50/553203750.db2.gz RANIMPPFPPGAGJ-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009046339 553203752 /nfs/dbraw/zinc/20/37/52/553203752.db2.gz RANIMPPFPPGAGJ-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000009046748 553204286 /nfs/dbraw/zinc/20/42/86/553204286.db2.gz XLRHLBKFZWSVQR-SANMLTNESA-N 1 2 505.014 5.367 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009292774 553235071 /nfs/dbraw/zinc/23/50/71/553235071.db2.gz PJAAOLIYZNVFIQ-XMMPIXPASA-N 1 2 508.018 5.511 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009292774 553235073 /nfs/dbraw/zinc/23/50/73/553235073.db2.gz PJAAOLIYZNVFIQ-XMMPIXPASA-N 1 2 508.018 5.511 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009424970 553259081 /nfs/dbraw/zinc/25/90/81/553259081.db2.gz SZICAGVRBYQZMZ-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009424970 553259084 /nfs/dbraw/zinc/25/90/84/553259084.db2.gz SZICAGVRBYQZMZ-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3F)cc2)c1 ZINC000009507090 553275764 /nfs/dbraw/zinc/27/57/64/553275764.db2.gz XQNOMSGVPWSLMQ-MUUNZHRXSA-N 1 2 525.580 5.578 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009993823 553324130 /nfs/dbraw/zinc/32/41/30/553324130.db2.gz IJHWHSPLIOVTET-NDEPHWFRSA-N 1 2 520.670 5.208 50 30 KKEALO FC(F)(F)c1cnc(N2CC[NH+](CCOc3ccccc3/C=N/OCc3ccc(Cl)cc3)CC2)c(Cl)c1 ZINC000012958990 553430304 /nfs/dbraw/zinc/43/03/04/553430304.db2.gz ZLAMTJAQVVPIMV-MHDJOFBISA-N 1 2 553.412 6.159 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000013570119 553473642 /nfs/dbraw/zinc/47/36/42/553473642.db2.gz KQKKUAMJLZTHJX-MHZLTWQESA-N 1 2 509.562 5.353 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000013570119 553473643 /nfs/dbraw/zinc/47/36/43/553473643.db2.gz KQKKUAMJLZTHJX-MHZLTWQESA-N 1 2 509.562 5.353 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000013571431 553473863 /nfs/dbraw/zinc/47/38/63/553473863.db2.gz PFNTXYADKVOKBK-LJAQVGFWSA-N 1 2 521.617 5.748 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000013571431 553473864 /nfs/dbraw/zinc/47/38/64/553473864.db2.gz PFNTXYADKVOKBK-LJAQVGFWSA-N 1 2 521.617 5.748 50 30 KKEALO O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(/C=[NH+]\Cc2cccc3ccccc32)c2ccccc21 ZINC000015133575 553528002 /nfs/dbraw/zinc/52/80/02/553528002.db2.gz LNZXHJMDUKPAMO-PLIZIARFSA-N 1 2 518.616 6.662 50 30 KKEALO CCOc1ccc(CC[NH+]=C(Nc2cc(C)cc(C)c2)SCc2ccc(C(=O)OC)cc2)cc1OCC ZINC000015982223 553549044 /nfs/dbraw/zinc/54/90/44/553549044.db2.gz XVAHHQYGUJYZLE-UHFFFAOYSA-N 1 2 520.695 6.641 50 30 KKEALO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1C=NNc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000016386087 553562046 /nfs/dbraw/zinc/56/20/46/553562046.db2.gz TUVHWKHGDPSRHX-ORGPHRGMSA-N 1 2 525.539 5.658 50 30 KKEALO CCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000070692154 553609774 /nfs/dbraw/zinc/60/97/74/553609774.db2.gz UBZJGEIINGIMGY-UMTBOLHQSA-N 1 2 543.789 5.911 50 30 biogenic KKEALO C=CCn1c2nnc(SCc3ccc(F)cc3)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020358246 553642878 /nfs/dbraw/zinc/64/28/78/553642878.db2.gz VGCOMTXNVNQIGG-UHFFFAOYSA-N 1 2 517.655 5.281 50 30 KKEALO C=CCn1c2nnc(SCc3ccc(F)cc3)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020358246 553642881 /nfs/dbraw/zinc/64/28/81/553642881.db2.gz VGCOMTXNVNQIGG-UHFFFAOYSA-N 1 2 517.655 5.281 50 30 KKEALO Cn1nc(C(F)(F)F)c2cc(C(=O)ONC(=[NH2+])c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc21 ZINC000095742546 553711810 /nfs/dbraw/zinc/71/18/10/553711810.db2.gz RFSHGDLTZWRTSM-UHFFFAOYSA-N 1 2 504.334 5.169 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2 ZINC000097953085 553819190 /nfs/dbraw/zinc/81/91/90/553819190.db2.gz IWSQASPYXLLBFE-NDEPHWFRSA-N 1 2 537.572 5.115 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1 ZINC000097954093 553821287 /nfs/dbraw/zinc/82/12/87/553821287.db2.gz LDRVQZXQBAHOPL-SANMLTNESA-N 1 2 513.619 5.501 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954734 553825064 /nfs/dbraw/zinc/82/50/64/553825064.db2.gz RFSYKWUMXWSXAX-SMSORMJASA-N 1 2 549.627 5.454 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954734 553825067 /nfs/dbraw/zinc/82/50/67/553825067.db2.gz RFSYKWUMXWSXAX-SMSORMJASA-N 1 2 549.627 5.454 50 30 KKEALO O=C(Cc1nc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2[nH]c1=O)c1ccc(C2CCCCC2)cc1 ZINC000029749901 553852755 /nfs/dbraw/zinc/85/27/55/553852755.db2.gz BLOPUQKIYNAQQW-HFTWOUSFSA-N 1 2 535.648 5.223 50 30 KKEALO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000097963455 553890649 /nfs/dbraw/zinc/89/06/49/553890649.db2.gz TYUSFSHEDZCMGH-UHFFFAOYSA-N 1 2 579.744 5.098 50 30 KKEALO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000097963455 553890654 /nfs/dbraw/zinc/89/06/54/553890654.db2.gz TYUSFSHEDZCMGH-UHFFFAOYSA-N 1 2 579.744 5.098 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Br)cc2)ccc1OCC(C)C ZINC000097966926 553911919 /nfs/dbraw/zinc/91/19/19/553911919.db2.gz VEOWAUVBMDIDNQ-AREMUKBSSA-N 1 2 571.512 5.093 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Br)cc2)ccc1OCC(C)C ZINC000097966925 553911989 /nfs/dbraw/zinc/91/19/89/553911989.db2.gz VEOWAUVBMDIDNQ-SANMLTNESA-N 1 2 571.512 5.093 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Br)c1 ZINC000097967039 553913138 /nfs/dbraw/zinc/91/31/38/553913138.db2.gz DNBRIAFRHJHESA-AREMUKBSSA-N 1 2 571.512 5.093 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097967469 553918925 /nfs/dbraw/zinc/91/89/25/553918925.db2.gz NMQJZRQLTASKJQ-JPQMRUPTSA-N 1 2 593.680 5.853 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097968441 553932432 /nfs/dbraw/zinc/93/24/32/553932432.db2.gz GHRDZIWFHFQRRX-LJAQVGFWSA-N 1 2 575.662 5.291 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000097969104 553936667 /nfs/dbraw/zinc/93/66/67/553936667.db2.gz NKGJHXOTQOSOLL-AREMUKBSSA-N 1 2 571.512 5.237 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000097969454 553941076 /nfs/dbraw/zinc/94/10/76/553941076.db2.gz LCAIELLCNRGPCV-JGCGQSQUSA-N 1 2 600.712 5.282 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000097969538 553942235 /nfs/dbraw/zinc/94/22/35/553942235.db2.gz QXGMBVKEQSYXEV-LJAQVGFWSA-N 1 2 605.529 5.637 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097969641 553943422 /nfs/dbraw/zinc/94/34/22/553943422.db2.gz CRORFPPRSJEMGY-KCWXNJEJSA-N 1 2 559.663 5.453 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097969642 553943489 /nfs/dbraw/zinc/94/34/89/553943489.db2.gz CRORFPPRSJEMGY-LGGPFLRQSA-N 1 2 559.663 5.453 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097970463 553954664 /nfs/dbraw/zinc/95/46/64/553954664.db2.gz BRPKTQXYDFBSKG-CHJDUVSTSA-N 1 2 573.690 5.843 50 30 KKEALO Cc1ccc2oc(-c3cc(N=CC4=CC(=[NH+]Nc5cccc(Br)c5)C=CC4=O)ccc3O)nc2c1 ZINC000097995575 554036148 /nfs/dbraw/zinc/03/61/48/554036148.db2.gz LDPBYTOGRQMPDJ-STHZSOENSA-N 1 2 527.378 8.143 50 30 KKEALO Cc1nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000098021580 554119537 /nfs/dbraw/zinc/11/95/37/554119537.db2.gz VXYXQZSCEBVGGZ-UHFFFAOYSA-N 1 2 540.483 5.823 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Br)cc3)cc2)c1 ZINC000098046683 554142294 /nfs/dbraw/zinc/14/22/94/554142294.db2.gz KQUFFLOGBYZGIO-MUUNZHRXSA-N 1 2 586.486 6.202 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Br)cc3)cc2)c1 ZINC000098046683 554142295 /nfs/dbraw/zinc/14/22/95/554142295.db2.gz KQUFFLOGBYZGIO-MUUNZHRXSA-N 1 2 586.486 6.202 50 30 KKEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1 ZINC000100063227 554199268 /nfs/dbraw/zinc/19/92/68/554199268.db2.gz LDJPPDHTSQGPSG-OAQYLSRUSA-N 1 2 528.859 5.945 50 30 KKEALO COc1ccccc1N1C(=O)C[C@H](SC(Nc2ccc(OC(F)(F)F)cc2)=[NH+]Cc2ccccc2)C1=O ZINC000100090220 554210743 /nfs/dbraw/zinc/21/07/43/554210743.db2.gz IYWNCVROLBTBMM-QFIPXVFZSA-N 1 2 529.540 5.436 50 30 KKEALO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304413 554214372 /nfs/dbraw/zinc/21/43/72/554214372.db2.gz WFYPVULOLFNFKO-XMMPIXPASA-N 1 2 503.599 5.140 50 30 KKEALO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304413 554214368 /nfs/dbraw/zinc/21/43/68/554214368.db2.gz WFYPVULOLFNFKO-XMMPIXPASA-N 1 2 503.599 5.140 50 30 KKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)cc1-c1cccc(C(F)(F)F)c1 ZINC000100249579 554262022 /nfs/dbraw/zinc/26/20/22/554262022.db2.gz HXBGROAHTBANCR-UHFFFAOYSA-N 1 2 550.462 7.910 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000053291397 554331516 /nfs/dbraw/zinc/33/15/16/554331516.db2.gz AIPXUBAULLWUKN-JOCHJYFZSA-N 1 2 544.833 5.366 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000053291397 554331520 /nfs/dbraw/zinc/33/15/20/554331520.db2.gz AIPXUBAULLWUKN-JOCHJYFZSA-N 1 2 544.833 5.366 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000053319325 554337250 /nfs/dbraw/zinc/33/72/50/554337250.db2.gz DJIBVXHXDMKLMR-HXUWFJFHSA-N 1 2 535.225 5.621 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000100672412 554441901 /nfs/dbraw/zinc/44/19/01/554441901.db2.gz SBIRVLAWUDOJPJ-HKBQPEDESA-N 1 2 568.670 5.653 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000100672644 554442037 /nfs/dbraw/zinc/44/20/37/554442037.db2.gz SZAGTLKGCFOYRK-SSEXGKCCSA-N 1 2 637.129 5.245 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1F ZINC000100674958 554443325 /nfs/dbraw/zinc/44/33/25/554443325.db2.gz NCHIRTZQVFQWBK-GDLZYMKVSA-N 1 2 571.605 5.287 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2n(C[C@@H](O)c2ccc(OC)c(OC)c2)c1=[NH2+] ZINC000100699956 554451395 /nfs/dbraw/zinc/45/13/95/554451395.db2.gz ZNUJGYAWVAHUHN-SSEXGKCCSA-N 1 2 537.789 8.154 50 30 KKEALO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cccc(Br)c1 ZINC000101162884 554660544 /nfs/dbraw/zinc/66/05/44/554660544.db2.gz UTUSYGRKNZGBOQ-NRFANRHFSA-N 1 2 566.290 5.227 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318683 554725982 /nfs/dbraw/zinc/72/59/82/554725982.db2.gz AWQGCAORDVFYKY-UOWMXVQPSA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318683 554725984 /nfs/dbraw/zinc/72/59/84/554725984.db2.gz AWQGCAORDVFYKY-UOWMXVQPSA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101318859 554726221 /nfs/dbraw/zinc/72/62/21/554726221.db2.gz PYFVJVCUVRDFJE-UMKORLBGSA-N 1 2 566.657 6.542 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101318859 554726225 /nfs/dbraw/zinc/72/62/25/554726225.db2.gz PYFVJVCUVRDFJE-UMKORLBGSA-N 1 2 566.657 6.542 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101367013 554744005 /nfs/dbraw/zinc/74/40/05/554744005.db2.gz GNFYDEMOWDFGEM-UOWMXVQPSA-N 1 2 595.611 5.299 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101367013 554744007 /nfs/dbraw/zinc/74/40/07/554744007.db2.gz GNFYDEMOWDFGEM-UOWMXVQPSA-N 1 2 595.611 5.299 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102483670 554937751 /nfs/dbraw/zinc/93/77/51/554937751.db2.gz YFXFDBIQVULBQX-CZNAVJSXSA-N 1 2 571.512 5.080 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)cc1C ZINC000102506522 554944553 /nfs/dbraw/zinc/94/45/53/554944553.db2.gz CGQBWPMUFNJCJY-CZNAVJSXSA-N 1 2 571.512 5.080 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccs3)cc2)c1 ZINC000102693332 555009186 /nfs/dbraw/zinc/00/91/86/555009186.db2.gz XPTORNUFISDIEU-CZNAVJSXSA-N 1 2 513.619 5.344 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000102716836 555018802 /nfs/dbraw/zinc/01/88/02/555018802.db2.gz ZTGDUKRLTVXEGY-DFXXOVSGSA-N 1 2 525.580 5.422 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000102716836 555018804 /nfs/dbraw/zinc/01/88/04/555018804.db2.gz ZTGDUKRLTVXEGY-DFXXOVSGSA-N 1 2 525.580 5.422 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770770 555057984 /nfs/dbraw/zinc/05/79/84/555057984.db2.gz XBCYGHQJRDOKSI-BGJULJLKSA-N 1 2 512.393 5.025 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770770 555057987 /nfs/dbraw/zinc/05/79/87/555057987.db2.gz XBCYGHQJRDOKSI-BGJULJLKSA-N 1 2 512.393 5.025 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Br)cc1 ZINC000102860429 555090528 /nfs/dbraw/zinc/09/05/28/555090528.db2.gz VVQKUKUPJKCYDM-DFXXOVSGSA-N 1 2 577.519 6.100 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102884783 555114565 /nfs/dbraw/zinc/11/45/65/555114565.db2.gz ZGUBPBDPDDYIMP-VTVSLZSGSA-N 1 2 559.663 5.296 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102893489 555131051 /nfs/dbraw/zinc/13/10/51/555131051.db2.gz XRBQOEPPYRKIIV-FCLPXNLHSA-N 1 2 573.690 5.686 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102924959 555149081 /nfs/dbraw/zinc/14/90/81/555149081.db2.gz CWJMWWFOZMOYLS-NPJIAGGLSA-N 1 2 522.045 5.745 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102924959 555149085 /nfs/dbraw/zinc/14/90/85/555149085.db2.gz CWJMWWFOZMOYLS-NPJIAGGLSA-N 1 2 522.045 5.745 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102926642 555151140 /nfs/dbraw/zinc/15/11/40/555151140.db2.gz HRKRZZSUBZGERU-MIOXIQPJSA-N 1 2 595.523 6.025 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929820 555156136 /nfs/dbraw/zinc/15/61/36/555156136.db2.gz UPFIRFUEHBPYDT-CJJGVWJISA-N 1 2 501.627 5.481 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929820 555156139 /nfs/dbraw/zinc/15/61/39/555156139.db2.gz UPFIRFUEHBPYDT-CJJGVWJISA-N 1 2 501.627 5.481 50 30 KKEALO CCCCCCCCS(=O)(=O)N1CCCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(C)cc2)CC1 ZINC000103013439 555207654 /nfs/dbraw/zinc/20/76/54/555207654.db2.gz DRVNODGIQKUFGI-UHFFFAOYSA-N 1 2 500.753 5.449 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103022226 555213315 /nfs/dbraw/zinc/21/33/15/555213315.db2.gz LQEPPIBYDCOXKT-SSEXGKCCSA-N 1 2 550.728 6.089 50 30 KKEALO N#Cc1cccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000103030501 555218640 /nfs/dbraw/zinc/21/86/40/555218640.db2.gz SITRLGHTRFNHQE-SANMLTNESA-N 1 2 527.974 5.946 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103104165 555281565 /nfs/dbraw/zinc/28/15/65/555281565.db2.gz QPLCCAWYRDMBHC-LJAQVGFWSA-N 1 2 563.529 6.181 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103524746 555427835 /nfs/dbraw/zinc/42/78/35/555427835.db2.gz SRHUAMVLRQSDGX-NLCLVCPQSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103524746 555427839 /nfs/dbraw/zinc/42/78/39/555427839.db2.gz SRHUAMVLRQSDGX-NLCLVCPQSA-N 1 2 569.592 5.710 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000108863661 571426925 /nfs/dbraw/zinc/42/69/25/571426925.db2.gz BXDOCGKLOGOSEV-ROTFSKDKSA-N 1 2 542.856 9.164 50 30 KKEALO O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C[C@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000113563991 571440732 /nfs/dbraw/zinc/44/07/32/571440732.db2.gz NMECVLBIIZTFRJ-BJFJQTCSSA-N 1 2 624.615 6.357 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000169680848 571556857 /nfs/dbraw/zinc/55/68/57/571556857.db2.gz LLAKSFSLKQISBF-YUDQIZAISA-N 1 2 525.759 5.514 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000169680848 571556860 /nfs/dbraw/zinc/55/68/60/571556860.db2.gz LLAKSFSLKQISBF-YUDQIZAISA-N 1 2 525.759 5.514 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000229980058 572176618 /nfs/dbraw/zinc/17/66/18/572176618.db2.gz 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C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000248137261 572255151 /nfs/dbraw/zinc/25/51/51/572255151.db2.gz NOBDXYGCCIQULC-BRQNREJHSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253375733 572282309 /nfs/dbraw/zinc/28/23/09/572282309.db2.gz QUHHVEIWASLWJA-HXLKRRFRSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253375733 572282310 /nfs/dbraw/zinc/28/23/10/572282310.db2.gz QUHHVEIWASLWJA-HXLKRRFRSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253378252 572282447 /nfs/dbraw/zinc/28/24/47/572282447.db2.gz ZTORIHGFDGOHMY-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253378252 572282448 /nfs/dbraw/zinc/28/24/48/572282448.db2.gz ZTORIHGFDGOHMY-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC3(Cc4[nH]c5ccccc5[nH+]4)CCCCC3)C1=O)O2 ZINC000253409323 572287239 /nfs/dbraw/zinc/28/72/39/572287239.db2.gz LQXFHRCJTTYMMX-CWYWUFEUSA-N 1 2 569.658 5.228 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000253486964 572290100 /nfs/dbraw/zinc/29/01/00/572290100.db2.gz BPYURBSTCWJQFU-ACZXLBTNSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000253486964 572290102 /nfs/dbraw/zinc/29/01/02/572290102.db2.gz BPYURBSTCWJQFU-ACZXLBTNSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000253487190 572290303 /nfs/dbraw/zinc/29/03/03/572290303.db2.gz GNFYDEMOWDFGEM-XKEBTDTJSA-N 1 2 595.611 5.299 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000253487190 572290305 /nfs/dbraw/zinc/29/03/05/572290305.db2.gz GNFYDEMOWDFGEM-XKEBTDTJSA-N 1 2 595.611 5.299 50 30 KKEALO CCN(CC)c1ccc(/C=C2/CCC(C=[NH+]N3CCN(Cc4ccc(Cl)cc4)CC3)=C2N2CCOCC2)cc1 ZINC000245264568 1072830596 /nfs/dbraw/zinc/83/05/96/1072830596.db2.gz DAODDQWQNMRXIC-SOEOIWOASA-N 1 2 548.175 5.753 50 30 KKEALO C(=[NH+]N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000245267804 1072830794 /nfs/dbraw/zinc/83/07/94/1072830794.db2.gz MKEZJGOLZRLQFL-YYUYQLJMSA-N 1 2 518.705 5.843 50 30 KKEALO Brc1cccc(/C=C/C=[NH+]/c2ccc3oc(-c4ccc(I)cc4)nc3c2)c1 ZINC000001922391 551734493 /nfs/dbraw/zinc/73/44/93/551734493.db2.gz XEOUHPAQPTXTND-FGZXAJGVSA-N 1 2 529.175 7.278 50 30 KKEALO N#Cc1c2c(sc1/N=C/c1cc(Br)cc(Br)c1O)C[N@H+](Cc1ccccc1)CC2 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ZINC000008430170 553021094 /nfs/dbraw/zinc/02/10/94/553021094.db2.gz CHMNSHKZUUCHOV-JOCHJYFZSA-N 1 2 521.605 6.327 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008433428 553028906 /nfs/dbraw/zinc/02/89/06/553028906.db2.gz XUOOPKKUYXYYJF-NDEPHWFRSA-N 1 2 532.681 5.158 50 30 KKEALO CCCc1c(C(=O)ONC(=[NH2+])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1 ZINC000008618095 553102793 /nfs/dbraw/zinc/10/27/93/553102793.db2.gz LATYRCZTECDPAC-UHFFFAOYSA-N 1 2 518.845 5.993 50 30 KKEALO O=C(/C=C\c1ccc(OCC[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1)c1ccccc1 ZINC000008781919 553144673 /nfs/dbraw/zinc/14/46/73/553144673.db2.gz SAQSMVVSIJQSNS-FLIBITNWSA-N 1 2 515.963 5.851 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009292775 553235110 /nfs/dbraw/zinc/23/51/10/553235110.db2.gz PJAAOLIYZNVFIQ-DEOSSOPVSA-N 1 2 508.018 5.511 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009292775 553235112 /nfs/dbraw/zinc/23/51/12/553235112.db2.gz PJAAOLIYZNVFIQ-DEOSSOPVSA-N 1 2 508.018 5.511 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000009354189 553245725 /nfs/dbraw/zinc/24/57/25/553245725.db2.gz GFLDJKGHCIPUFS-TXTDGAROSA-N 1 2 514.622 5.043 50 30 KKEALO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009359973 553248248 /nfs/dbraw/zinc/24/82/48/553248248.db2.gz RFPRMVCLFHDUFW-KMRXNPHXSA-N 1 2 529.637 5.300 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000009463448 553268870 /nfs/dbraw/zinc/26/88/70/553268870.db2.gz PHJKDSHAOSSRPR-NDEPHWFRSA-N 1 2 525.580 5.578 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000009463448 553268872 /nfs/dbraw/zinc/26/88/72/553268872.db2.gz PHJKDSHAOSSRPR-NDEPHWFRSA-N 1 2 525.580 5.578 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000009994300 553324608 /nfs/dbraw/zinc/32/46/08/553324608.db2.gz KVIZZCAOKQSNHJ-NDEPHWFRSA-N 1 2 520.670 5.208 50 30 KKEALO O=C(/C=C\c1cccc(OCC[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1)c1ccc(Cl)cc1 ZINC000012957029 553429795 /nfs/dbraw/zinc/42/97/95/553429795.db2.gz TYVNGUOQFJUDPZ-WTKPLQERSA-N 1 2 550.408 6.504 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000013571433 553473882 /nfs/dbraw/zinc/47/38/82/553473882.db2.gz PFNTXYADKVOKBK-GDLZYMKVSA-N 1 2 521.617 5.748 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000013571433 553473883 /nfs/dbraw/zinc/47/38/83/553473883.db2.gz PFNTXYADKVOKBK-GDLZYMKVSA-N 1 2 521.617 5.748 50 30 KKEALO O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(/C=[NH+]\Cc3cccc4ccccc43)c3ccccc3C2c2ccccc21 ZINC000015133573 553528023 /nfs/dbraw/zinc/52/80/23/553528023.db2.gz LNZXHJMDUKPAMO-PIKZKSESSA-N 1 2 518.616 6.662 50 30 KKEALO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000015162863 553528476 /nfs/dbraw/zinc/52/84/76/553528476.db2.gz LYEFLPDXMONOOS-OWJCUTBNSA-N 1 2 504.443 5.038 50 30 KKEALO O=C1/C(=N/c2cc(C(F)(F)F)ccc2Cl)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000016478852 553565850 /nfs/dbraw/zinc/56/58/50/553565850.db2.gz MEMBKLXAZYXHJW-MHTZHOPKSA-N 1 2 511.975 6.738 50 30 KKEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000016731440 553577121 /nfs/dbraw/zinc/57/71/21/553577121.db2.gz BICNSWQYZTYQEQ-NDEPHWFRSA-N 1 2 525.580 5.578 50 30 KKEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000016731440 553577123 /nfs/dbraw/zinc/57/71/23/553577123.db2.gz BICNSWQYZTYQEQ-NDEPHWFRSA-N 1 2 525.580 5.578 50 30 KKEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccc(C(C)(C)C)cc3)oc21 ZINC000020219373 553614832 /nfs/dbraw/zinc/61/48/32/553614832.db2.gz CLDSKYHRPCSWAC-SANMLTNESA-N 1 2 532.637 5.040 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCNc1ccc(Sc4ccc([N+](=O)[O-])cc4)cc1)[N@H+](C)CC3)OCO2 ZINC000020113551 553695423 /nfs/dbraw/zinc/69/54/23/553695423.db2.gz XXYBHYHMPREZJY-QHCPKHFHSA-N 1 2 503.580 5.128 50 30 biogenic KKEALO COc1c2c(cc3c1[C@H](C#CCNc1ccc(Sc4ccc([N+](=O)[O-])cc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000020113551 553695425 /nfs/dbraw/zinc/69/54/25/553695425.db2.gz XXYBHYHMPREZJY-QHCPKHFHSA-N 1 2 503.580 5.128 50 30 biogenic KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1 ZINC000096101693 553724306 /nfs/dbraw/zinc/72/43/06/553724306.db2.gz JIOHXACECLISJQ-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1 ZINC000096101693 553724309 /nfs/dbraw/zinc/72/43/09/553724309.db2.gz JIOHXACECLISJQ-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023446163 553780311 /nfs/dbraw/zinc/78/03/11/553780311.db2.gz XFCGISJSHVQVTN-MHZLTWQESA-N 1 2 524.448 5.590 50 30 KKEALO N#Cc1ccccc1C(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000025153023 553797180 /nfs/dbraw/zinc/79/71/80/553797180.db2.gz YMJUAHZPUBLUNC-UHFFFAOYSA-N 1 2 517.511 5.252 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097955003 553827181 /nfs/dbraw/zinc/82/71/81/553827181.db2.gz MLVBCRBASZHZIA-PIIWDFAUSA-N 1 2 545.636 5.063 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955579 553831516 /nfs/dbraw/zinc/83/15/16/553831516.db2.gz SBDGKARZIVDEJT-CHJDUVSTSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955579 553831520 /nfs/dbraw/zinc/83/15/20/553831520.db2.gz SBDGKARZIVDEJT-CHJDUVSTSA-N 1 2 549.627 5.454 50 30 KKEALO Cc1ccc([N+](=O)[O-])cc1/N=C(\c1ccccc1)N1CCN(/C(=[NH+]/c2cc([N+](=O)[O-])ccc2C)c2ccccc2)CC1 ZINC000029491515 553845201 /nfs/dbraw/zinc/84/52/01/553845201.db2.gz KHJBQDAHVGQNPQ-FMWAKIAMSA-N 1 2 562.630 6.594 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Br)cc1 ZINC000097966743 553909933 /nfs/dbraw/zinc/90/99/33/553909933.db2.gz IKUGMHWMCTWTHB-SANMLTNESA-N 1 2 571.512 5.093 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000097966877 553911443 /nfs/dbraw/zinc/91/14/43/553911443.db2.gz HOEVMRPFEPATOV-GDLZYMKVSA-N 1 2 595.523 6.181 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000097966931 553911897 /nfs/dbraw/zinc/91/18/97/553911897.db2.gz PCVRJMHWZSIMSM-JGCGQSQUSA-N 1 2 584.713 6.123 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000097967204 553915324 /nfs/dbraw/zinc/91/53/24/553915324.db2.gz PFNXADBMZQSIJS-SLGOVJDISA-N 1 2 592.733 5.278 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967708 553922251 /nfs/dbraw/zinc/92/22/51/553922251.db2.gz NBKQWHQSKVPCSI-SMSORMJASA-N 1 2 573.690 5.699 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097968440 553932585 /nfs/dbraw/zinc/93/25/85/553932585.db2.gz GHRDZIWFHFQRRX-GDLZYMKVSA-N 1 2 575.662 5.291 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000097969052 553936267 /nfs/dbraw/zinc/93/62/67/553936267.db2.gz WXPSUKSXZMXJDP-SANMLTNESA-N 1 2 561.506 5.637 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000097969354 553940258 /nfs/dbraw/zinc/94/02/58/553940258.db2.gz NUKNNXZQBCGWFU-MUUNZHRXSA-N 1 2 552.587 5.347 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097969428 553940767 /nfs/dbraw/zinc/94/07/67/553940767.db2.gz WDJBJSBOOZICDU-HKBQPEDESA-N 1 2 570.686 5.273 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000097969519 553941865 /nfs/dbraw/zinc/94/18/65/553941865.db2.gz UWPKKUBQFYZDIS-RBBQXQBVSA-N 1 2 612.723 5.288 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000097971031 553960523 /nfs/dbraw/zinc/96/05/23/553960523.db2.gz WODWWEJGNSZMCJ-YTTGMZPUSA-N 1 2 582.741 6.172 50 30 KKEALO CCCCCCCCOc1ccc([C@H](CC(=O)N2CC[NH+](C)CC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000097972103 553966089 /nfs/dbraw/zinc/96/60/89/553966089.db2.gz WJWXFUULJQRTHL-LJAQVGFWSA-N 1 2 612.767 6.907 50 30 biogenic KKEALO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000035671653 554062566 /nfs/dbraw/zinc/06/25/66/554062566.db2.gz QGXRTIUILFNGSO-XMMPIXPASA-N 1 2 521.042 5.993 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046753 554143195 /nfs/dbraw/zinc/14/31/95/554143195.db2.gz XVTUOWPUDQLWBI-XMMPIXPASA-N 1 2 533.452 5.083 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000098047690 554154512 /nfs/dbraw/zinc/15/45/12/554154512.db2.gz CNRUIVRHCXUUMJ-QFIPXVFZSA-N 1 2 534.827 5.911 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000098047690 554154515 /nfs/dbraw/zinc/15/45/15/554154515.db2.gz CNRUIVRHCXUUMJ-QFIPXVFZSA-N 1 2 534.827 5.911 50 30 KKEALO O=C(C1=C(O)C(=O)N(C[C@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000098048186 554160506 /nfs/dbraw/zinc/16/05/06/554160506.db2.gz PRYWGYKBWHPMHY-XNMGPUDCSA-N 1 2 553.461 6.938 50 30 KKEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)[C@H]2c2ccccc2F)cc1 ZINC000098048191 554160559 /nfs/dbraw/zinc/16/05/59/554160559.db2.gz PTJHTVUEJJBJII-IAPPQJPRSA-N 1 2 533.043 6.593 50 30 KKEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1 ZINC000100063229 554199256 /nfs/dbraw/zinc/19/92/56/554199256.db2.gz LDJPPDHTSQGPSG-NRFANRHFSA-N 1 2 528.859 5.945 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000100079768 554206431 /nfs/dbraw/zinc/20/64/31/554206431.db2.gz ICBSAJYGLKXMPW-MUUNZHRXSA-N 1 2 597.703 7.550 50 30 KKEALO CCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000100079764 554206444 /nfs/dbraw/zinc/20/64/44/554206444.db2.gz HBGFKUOBTDEASS-MHZLTWQESA-N 1 2 615.674 6.397 50 30 KKEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000100090348 554210701 /nfs/dbraw/zinc/21/07/01/554210701.db2.gz UTDSJHSCOFBLQR-QFIPXVFZSA-N 1 2 543.523 5.157 50 30 KKEALO CCCCCCCCCCCCCCCCN1c2ccccc2[N@@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000100700869 554451704 /nfs/dbraw/zinc/45/17/04/554451704.db2.gz YKSQMQSXGPWPRH-UHFFFAOYSA-N 1 2 520.718 8.195 50 30 KKEALO CCCCCCCCCCCCCCCCN1c2ccccc2[N@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000100700869 554451706 /nfs/dbraw/zinc/45/17/06/554451706.db2.gz YKSQMQSXGPWPRH-UHFFFAOYSA-N 1 2 520.718 8.195 50 30 KKEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101062462 554570372 /nfs/dbraw/zinc/57/03/72/554570372.db2.gz WEFIOPFPKBZFBG-AYWGPLOBSA-N 1 2 508.416 5.281 50 30 KKEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101062462 554570375 /nfs/dbraw/zinc/57/03/75/554570375.db2.gz WEFIOPFPKBZFBG-AYWGPLOBSA-N 1 2 508.416 5.281 50 30 KKEALO C=CC[NH+]1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@@H](c3cccc(F)c3)N(C(=O)C(C)C)CC4)o2)CC1 ZINC000101250145 554694068 /nfs/dbraw/zinc/69/40/68/554694068.db2.gz FOFDZMKMUIUNME-SSEXGKCCSA-N 1 2 545.655 5.072 50 30 KKEALO COc1cc2nc(SCc3ccc(C#N)cc3)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000101308352 554716595 /nfs/dbraw/zinc/71/65/95/554716595.db2.gz JFLOMMIQKKYRBL-UHFFFAOYSA-N 1 2 535.633 5.360 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000101318644 554725909 /nfs/dbraw/zinc/72/59/09/554725909.db2.gz XQCJEMARDAQIGG-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000101318644 554725912 /nfs/dbraw/zinc/72/59/12/554725912.db2.gz XQCJEMARDAQIGG-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101373825 554745540 /nfs/dbraw/zinc/74/55/40/554745540.db2.gz SRROSFRNULPCOD-CXNUKBDRSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101373825 554745542 /nfs/dbraw/zinc/74/55/42/554745542.db2.gz SRROSFRNULPCOD-CXNUKBDRSA-N 1 2 569.592 5.710 50 30 KKEALO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102076650 554874786 /nfs/dbraw/zinc/87/47/86/554874786.db2.gz AAULGPJBJLMINA-WMRKGWLDSA-N 1 2 529.637 5.143 50 30 KKEALO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102076666 554874839 /nfs/dbraw/zinc/87/48/39/554874839.db2.gz AAULGPJBJLMINA-WZEFDDPJSA-N 1 2 529.637 5.143 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000102175155 554891647 /nfs/dbraw/zinc/89/16/47/554891647.db2.gz XZVQOTLDCDQNHY-CJJGVWJISA-N 1 2 561.506 5.481 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102483678 554937765 /nfs/dbraw/zinc/93/77/65/554937765.db2.gz YFXFDBIQVULBQX-CJJGVWJISA-N 1 2 571.512 5.080 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102503816 554943929 /nfs/dbraw/zinc/94/39/29/554943929.db2.gz JZQXYEVOUFGJNQ-ZORLYMSLSA-N 1 2 554.687 5.280 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102503607 554943956 /nfs/dbraw/zinc/94/39/56/554943956.db2.gz COLGSWUNYBFBOL-AUNXFTLJSA-N 1 2 618.730 6.510 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102516623 554948278 /nfs/dbraw/zinc/94/82/78/554948278.db2.gz MFMSVKGZPLEPIO-ZHHPLPSFSA-N 1 2 514.409 5.491 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102516623 554948279 /nfs/dbraw/zinc/94/82/79/554948279.db2.gz MFMSVKGZPLEPIO-ZHHPLPSFSA-N 1 2 514.409 5.491 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000102520585 554949567 /nfs/dbraw/zinc/94/95/67/554949567.db2.gz NYTKUPGSCQKRFZ-WGGXKBPPSA-N 1 2 595.523 6.025 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102655471 554998417 /nfs/dbraw/zinc/99/84/17/554998417.db2.gz BXQHQUBNEOHPCP-VTVSLZSGSA-N 1 2 535.600 5.511 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102655471 554998419 /nfs/dbraw/zinc/99/84/19/554998419.db2.gz BXQHQUBNEOHPCP-VTVSLZSGSA-N 1 2 535.600 5.511 50 30 KKEALO N#CC(C#N)C[C@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000102700007 555012676 /nfs/dbraw/zinc/01/26/76/555012676.db2.gz YTSQGXDHOXDDRS-DTXPUJKBSA-N 1 2 505.618 5.154 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770777 555058291 /nfs/dbraw/zinc/05/82/91/555058291.db2.gz XBCYGHQJRDOKSI-PNHZJWGWSA-N 1 2 512.393 5.025 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770777 555058294 /nfs/dbraw/zinc/05/82/94/555058294.db2.gz XBCYGHQJRDOKSI-PNHZJWGWSA-N 1 2 512.393 5.025 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102856681 555088014 /nfs/dbraw/zinc/08/80/14/555088014.db2.gz PPDUIYQJGJNQLQ-SZYGQJGOSA-N 1 2 584.713 6.110 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000102865285 555094839 /nfs/dbraw/zinc/09/48/39/555094839.db2.gz KPKHVEBCIIGSNJ-CJJGVWJISA-N 1 2 571.512 5.080 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102879260 555108376 /nfs/dbraw/zinc/10/83/76/555108376.db2.gz DRXSYDZZWHZNJO-TXTDGAROSA-N 1 2 533.068 5.991 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102880444 555109345 /nfs/dbraw/zinc/10/93/45/555109345.db2.gz IDDWEIBADOMXLZ-IUKMQXEJSA-N 1 2 533.496 6.100 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1 ZINC000102882365 555110723 /nfs/dbraw/zinc/11/07/23/555110723.db2.gz KFKNSIWDWJZLHF-IUKMQXEJSA-N 1 2 543.502 5.556 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102890649 555125936 /nfs/dbraw/zinc/12/59/36/555125936.db2.gz SWFGMACTOAJZAS-AHPONGEQSA-N 1 2 595.652 5.144 50 30 KKEALO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102891016 555126570 /nfs/dbraw/zinc/12/65/70/555126570.db2.gz UXSHLOMFHSHFCR-MIOXIQPJSA-N 1 2 537.616 5.291 50 30 KKEALO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102891016 555126572 /nfs/dbraw/zinc/12/65/72/555126572.db2.gz UXSHLOMFHSHFCR-MIOXIQPJSA-N 1 2 537.616 5.291 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102927262 555151996 /nfs/dbraw/zinc/15/19/96/555151996.db2.gz IHPPRIMZAJNPAG-VEZPTTSMSA-N 1 2 540.660 5.026 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000102996167 555195830 /nfs/dbraw/zinc/19/58/30/555195830.db2.gz LLAKSFSLKQISBF-DJUQAAIZSA-N 1 2 525.759 5.514 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000102996167 555195831 /nfs/dbraw/zinc/19/58/31/555195831.db2.gz LLAKSFSLKQISBF-DJUQAAIZSA-N 1 2 525.759 5.514 50 30 KKEALO N#Cc1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000103075385 555254969 /nfs/dbraw/zinc/25/49/69/555254969.db2.gz CQZBQYIEECFNTB-SANMLTNESA-N 1 2 542.989 6.338 50 30 KKEALO COc1cc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc(OC)c1OC ZINC000103895914 571368839 /nfs/dbraw/zinc/36/88/39/571368839.db2.gz XOGFSLUREMQIBD-CFRMEGHHSA-N 1 2 551.039 5.318 50 30 KKEALO CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](Cc3[nH]c4ccccc4[nH+]3)c3ccc(Cl)cc3)C1=O)O2 ZINC000263585895 572120993 /nfs/dbraw/zinc/12/09/93/572120993.db2.gz NQJDRHFYXFAQSM-YRCSAVHKSA-N 1 2 598.055 5.672 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000229652113 572158992 /nfs/dbraw/zinc/15/89/92/572158992.db2.gz SRROSFRNULPCOD-CPJIJYJCSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000229652113 572158995 /nfs/dbraw/zinc/15/89/95/572158995.db2.gz SRROSFRNULPCOD-CPJIJYJCSA-N 1 2 569.592 5.710 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OCC#N)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000230001782 572177727 /nfs/dbraw/zinc/17/77/27/572177727.db2.gz ACOPNLVBXTWJQM-XMFJDCMESA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OCC#N)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000230001782 572177730 /nfs/dbraw/zinc/17/77/30/572177730.db2.gz ACOPNLVBXTWJQM-XMFJDCMESA-N 1 2 581.628 5.579 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000230034115 572180599 /nfs/dbraw/zinc/18/05/99/572180599.db2.gz SRROSFRNULPCOD-SOOJPDKZSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000230034115 572180603 /nfs/dbraw/zinc/18/06/03/572180603.db2.gz SRROSFRNULPCOD-SOOJPDKZSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000230035995 572181118 /nfs/dbraw/zinc/18/11/18/572181118.db2.gz BPYURBSTCWJQFU-SOOJPDKZSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000230035995 572181122 /nfs/dbraw/zinc/18/11/22/572181122.db2.gz BPYURBSTCWJQFU-SOOJPDKZSA-N 1 2 586.047 6.224 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000245327919 572234443 /nfs/dbraw/zinc/23/44/43/572234443.db2.gz LLAKSFSLKQISBF-WVXBCFDCSA-N 1 2 525.759 5.514 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000245327919 572234445 /nfs/dbraw/zinc/23/44/45/572234445.db2.gz LLAKSFSLKQISBF-WVXBCFDCSA-N 1 2 525.759 5.514 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248153335 572255726 /nfs/dbraw/zinc/25/57/26/572255726.db2.gz XQCJEMARDAQIGG-ZPULPCPSSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248153335 572255728 /nfs/dbraw/zinc/25/57/28/572255728.db2.gz XQCJEMARDAQIGG-ZPULPCPSSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248162874 572256152 /nfs/dbraw/zinc/25/61/52/572256152.db2.gz PYFVJVCUVRDFJE-ZPULPCPSSA-N 1 2 566.657 6.542 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12c1ccccc1NC2=O ZINC000248162874 572256153 /nfs/dbraw/zinc/25/61/53/572256153.db2.gz PYFVJVCUVRDFJE-ZPULPCPSSA-N 1 2 566.657 6.542 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@H+](C)CC3)OCO2 ZINC000252441250 572260963 /nfs/dbraw/zinc/26/09/63/572260963.db2.gz MCUPXNVFHLLYNR-IYVXIPMVSA-N 1 2 531.693 5.219 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@@H+](C)CC3)OCO2 ZINC000252441250 572260964 /nfs/dbraw/zinc/26/09/64/572260964.db2.gz MCUPXNVFHLLYNR-IYVXIPMVSA-N 1 2 531.693 5.219 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253377352 572282454 /nfs/dbraw/zinc/28/24/54/572282454.db2.gz WUPCBLURMQWBCY-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253377352 572282455 /nfs/dbraw/zinc/28/24/55/572282455.db2.gz WUPCBLURMQWBCY-HXLKRRFRSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253377072 572282485 /nfs/dbraw/zinc/28/24/85/572282485.db2.gz VXPJRFYCQQVTRA-HXLKRRFRSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253377072 572282487 /nfs/dbraw/zinc/28/24/87/572282487.db2.gz VXPJRFYCQQVTRA-HXLKRRFRSA-N 1 2 570.620 6.372 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000253486965 572290128 /nfs/dbraw/zinc/29/01/28/572290128.db2.gz BPYURBSTCWJQFU-ZGFYEYRMSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000253486965 572290129 /nfs/dbraw/zinc/29/01/29/572290129.db2.gz BPYURBSTCWJQFU-ZGFYEYRMSA-N 1 2 586.047 6.224 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000253487412 572290585 /nfs/dbraw/zinc/29/05/85/572290585.db2.gz KADKFKIVIXTPDQ-XKEBTDTJSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000253487412 572290587 /nfs/dbraw/zinc/29/05/87/572290587.db2.gz KADKFKIVIXTPDQ-XKEBTDTJSA-N 1 2 581.628 5.579 50 30 KKEALO COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C/n5cc[nH+]c5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000205668407 1071084906 /nfs/dbraw/zinc/08/49/06/1071084906.db2.gz KKYMPJIJVVSBRA-AVMOZRKFSA-N 1 2 546.796 7.878 50 30 KKEALO CCOC(=O)c1c(CSc2nc(C)cc(C)c2C#N)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000001423452 551669056 /nfs/dbraw/zinc/66/90/56/551669056.db2.gz SJXQWSKJDSIIRC-UHFFFAOYSA-N 1 2 531.476 5.061 50 30 KKEALO Brc1ccc(/C=C/C=[NH+]/c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 ZINC000002071447 551747386 /nfs/dbraw/zinc/74/73/86/551747386.db2.gz KWPVMIMOKHHYDL-HLJIXCGCSA-N 1 2 529.175 7.278 50 30 KKEALO COc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000002139535 551774654 /nfs/dbraw/zinc/77/46/54/551774654.db2.gz BDRQDYWHZNLDIR-ACNNHMOPSA-N 1 2 514.625 7.434 50 30 biogenic KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000008383738 552987401 /nfs/dbraw/zinc/98/74/01/552987401.db2.gz CJCDTGJIXYSXPQ-CHJDUVSTSA-N 1 2 554.643 5.103 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000008383735 552987413 /nfs/dbraw/zinc/98/74/13/552987413.db2.gz CJCDTGJIXYSXPQ-RCRUUEGKSA-N 1 2 554.643 5.103 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(Cl)c(Cl)c3)=[NH+]CC)C2=O)cc1 ZINC000008396353 552995305 /nfs/dbraw/zinc/99/53/05/552995305.db2.gz BAHUYOQKZKOYIA-JOCHJYFZSA-N 1 2 522.498 6.615 50 30 KKEALO COc1ccc(CC[NH+]=C(Nc2ccc(F)cc2)S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000008425066 553014654 /nfs/dbraw/zinc/01/46/54/553014654.db2.gz GMPBMVQBGOGQNB-DEOSSOPVSA-N 1 2 542.032 5.381 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008441287 553040428 /nfs/dbraw/zinc/04/04/28/553040428.db2.gz VPUGUBAKOJFZFB-NDEPHWFRSA-N 1 2 543.620 5.876 50 30 KKEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000008443414 553046389 /nfs/dbraw/zinc/04/63/89/553046389.db2.gz RYBMUGQHSWXDQW-HSZRJFAPSA-N 1 2 538.467 5.343 50 30 KKEALO CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000008816826 553152059 /nfs/dbraw/zinc/15/20/59/553152059.db2.gz KQEIQBAZGKNQKI-QHCPKHFHSA-N 1 2 515.448 5.076 50 30 KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859674 553169928 /nfs/dbraw/zinc/16/99/28/553169928.db2.gz OTOYMTUVLKVGOQ-DEOSSOPVSA-N 1 2 509.990 5.003 50 30 KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859674 553169931 /nfs/dbraw/zinc/16/99/31/553169931.db2.gz OTOYMTUVLKVGOQ-DEOSSOPVSA-N 1 2 509.990 5.003 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008934687 553192960 /nfs/dbraw/zinc/19/29/60/553192960.db2.gz SJILFHRKTKJXMW-HHHXNRCGSA-N 1 2 520.670 5.074 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009071434 553207039 /nfs/dbraw/zinc/20/70/39/553207039.db2.gz XOQODQCTXPSPKB-QFIPXVFZSA-N 1 2 500.382 5.257 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009071434 553207041 /nfs/dbraw/zinc/20/70/41/553207041.db2.gz XOQODQCTXPSPKB-QFIPXVFZSA-N 1 2 500.382 5.257 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009209862 553220499 /nfs/dbraw/zinc/22/04/99/553220499.db2.gz QYXJAZRTZNDPFJ-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009209862 553220500 /nfs/dbraw/zinc/22/05/00/553220500.db2.gz QYXJAZRTZNDPFJ-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292792 553235144 /nfs/dbraw/zinc/23/51/44/553235144.db2.gz CIZDZDPOHMSWPQ-RBTNQOKQSA-N 1 2 529.637 5.444 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292792 553235145 /nfs/dbraw/zinc/23/51/45/553235145.db2.gz CIZDZDPOHMSWPQ-RBTNQOKQSA-N 1 2 529.637 5.444 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000016713800 553575451 /nfs/dbraw/zinc/57/54/51/553575451.db2.gz FUIZQMMOFKCRBN-HSZRJFAPSA-N 1 2 505.442 5.477 50 30 KKEALO Cc1ccc(NC(=NCCCc2ccccc2)C(Nc2ccc(C)cc2)=[NH+]CCCc2ccccc2)cc1 ZINC000017154914 553589358 /nfs/dbraw/zinc/58/93/58/553589358.db2.gz LVPXEWYSBTYETB-UHFFFAOYSA-N 1 2 502.706 7.508 50 30 KKEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020131774 553591661 /nfs/dbraw/zinc/59/16/61/553591661.db2.gz OZZYIJZWOACXEI-SANMLTNESA-N 1 2 502.611 5.031 50 30 KKEALO C=CCn1c2nnc(SCc3ccccc3F)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020440858 553649191 /nfs/dbraw/zinc/64/91/91/553649191.db2.gz AMKYVLBRYWMNOS-UHFFFAOYSA-N 1 2 517.655 5.281 50 30 KKEALO C=CCn1c2nnc(SCc3ccccc3F)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020440858 553649193 /nfs/dbraw/zinc/64/91/93/553649193.db2.gz AMKYVLBRYWMNOS-UHFFFAOYSA-N 1 2 517.655 5.281 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483804 553702144 /nfs/dbraw/zinc/70/21/44/553702144.db2.gz MEWYSNOZHBLNPL-XMMPIXPASA-N 1 2 509.990 5.003 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483804 553702146 /nfs/dbraw/zinc/70/21/46/553702146.db2.gz MEWYSNOZHBLNPL-XMMPIXPASA-N 1 2 509.990 5.003 50 30 KKEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095892002 553714695 /nfs/dbraw/zinc/71/46/95/553714695.db2.gz PYYQKQLMMBKIRL-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095892002 553714699 /nfs/dbraw/zinc/71/46/99/553714699.db2.gz PYYQKQLMMBKIRL-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000096299845 553748743 /nfs/dbraw/zinc/74/87/43/553748743.db2.gz TXMDMOSDDYJOIA-JOCHJYFZSA-N 1 2 500.382 5.257 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000096299845 553748745 /nfs/dbraw/zinc/74/87/45/553748745.db2.gz TXMDMOSDDYJOIA-JOCHJYFZSA-N 1 2 500.382 5.257 50 30 KKEALO Cc1ccsc1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000023451318 553782244 /nfs/dbraw/zinc/78/22/44/553782244.db2.gz NQVUDWPIECZZOU-MUUNZHRXSA-N 1 2 514.695 5.244 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955612 553832050 /nfs/dbraw/zinc/83/20/50/553832050.db2.gz RMWCCLOOBRJDTN-PBBNMVCDSA-N 1 2 535.600 5.667 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955612 553832052 /nfs/dbraw/zinc/83/20/52/553832052.db2.gz RMWCCLOOBRJDTN-PBBNMVCDSA-N 1 2 535.600 5.667 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097955708 553833119 /nfs/dbraw/zinc/83/31/19/553833119.db2.gz FZJADHXKGAOPQK-NGOKVRLYSA-N 1 2 545.636 5.063 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097955705 553833126 /nfs/dbraw/zinc/83/31/26/553833126.db2.gz FZJADHXKGAOPQK-WTYVLRPYSA-N 1 2 545.636 5.063 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000097966802 553910342 /nfs/dbraw/zinc/91/03/42/553910342.db2.gz SZSIFYPSIFGBMB-JGCGQSQUSA-N 1 2 600.712 5.282 50 30 KKEALO COc1ccc(Nc2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000097966819 553910668 /nfs/dbraw/zinc/91/06/68/553910668.db2.gz XKMKVZNSURIZMJ-YQCHCMBFSA-N 1 2 560.610 5.717 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000097967032 553913081 /nfs/dbraw/zinc/91/30/81/553913081.db2.gz QCHWFRJWEKFTBU-GDLZYMKVSA-N 1 2 595.523 6.181 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967389 553918035 /nfs/dbraw/zinc/91/80/35/553918035.db2.gz HAMPJURZEFITQN-KCWXNJEJSA-N 1 2 559.663 5.309 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000097969025 553935806 /nfs/dbraw/zinc/93/58/06/553935806.db2.gz UVBCXWLRVBVVKU-LJAQVGFWSA-N 1 2 544.623 5.014 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000097969419 553940880 /nfs/dbraw/zinc/94/08/80/553940880.db2.gz SSPIQSUCYRNZMY-LJAQVGFWSA-N 1 2 548.724 5.772 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Br)cc1 ZINC000097969466 553941186 /nfs/dbraw/zinc/94/11/86/553941186.db2.gz YSAVQOLNPYZMJU-GDLZYMKVSA-N 1 2 605.529 5.637 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000097969539 553942225 /nfs/dbraw/zinc/94/22/25/553942225.db2.gz QXGMBVKEQSYXEV-GDLZYMKVSA-N 1 2 605.529 5.637 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097970779 553958659 /nfs/dbraw/zinc/95/86/59/553958659.db2.gz JAENGFYSVJIPAU-CCLHPLFOSA-N 1 2 515.610 5.054 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097970779 553958661 /nfs/dbraw/zinc/95/86/61/553958661.db2.gz JAENGFYSVJIPAU-CCLHPLFOSA-N 1 2 515.610 5.054 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097970904 553959204 /nfs/dbraw/zinc/95/92/04/553959204.db2.gz FWCQZYLNNMXWRI-HKBQPEDESA-N 1 2 554.687 5.437 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCCC(C)C ZINC000097970978 553959955 /nfs/dbraw/zinc/95/99/55/553959955.db2.gz NTSJVBIVAZSVGP-IPBJYNAHSA-N 1 2 592.733 5.134 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098047300 554149245 /nfs/dbraw/zinc/14/92/45/554149245.db2.gz VRLZYWIMDAVORX-LJAQVGFWSA-N 1 2 553.615 5.148 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098047300 554149249 /nfs/dbraw/zinc/14/92/49/554149249.db2.gz VRLZYWIMDAVORX-LJAQVGFWSA-N 1 2 553.615 5.148 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047700 554154992 /nfs/dbraw/zinc/15/49/92/554154992.db2.gz KSOHJBXGUONWTN-LJAQVGFWSA-N 1 2 572.061 6.183 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047700 554154993 /nfs/dbraw/zinc/15/49/93/554154993.db2.gz KSOHJBXGUONWTN-LJAQVGFWSA-N 1 2 572.061 6.183 50 30 KKEALO CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(/C=[NH+]/Cc4cccc5ccccc54)c4ccccc4C3c3ccccc32)cc1 ZINC000100039291 554191550 /nfs/dbraw/zinc/19/15/50/554191550.db2.gz GCZGRNHNZZPSJD-LNUQQZDSSA-N 1 2 562.669 7.060 50 30 KKEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)C(=O)N1c1cccc(Br)c1 ZINC000100063225 554199265 /nfs/dbraw/zinc/19/92/65/554199265.db2.gz QBSBSCDEDXUALE-NRFANRHFSA-N 1 2 528.859 5.945 50 30 KKEALO COC(=O)c1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000100081678 554207087 /nfs/dbraw/zinc/20/70/87/554207087.db2.gz SOERTBMTIWHFAJ-RUZDIDTESA-N 1 2 615.630 5.394 50 30 KKEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000100091726 554211874 /nfs/dbraw/zinc/21/18/74/554211874.db2.gz WHQZDHACDZYYDL-QFIPXVFZSA-N 1 2 559.978 5.426 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1F ZINC000100674952 554443386 /nfs/dbraw/zinc/44/33/86/554443386.db2.gz NCHIRTZQVFQWBK-LJAQVGFWSA-N 1 2 571.605 5.287 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000101101125 554588017 /nfs/dbraw/zinc/58/80/17/554588017.db2.gz HTFHKLCZQXKMMI-WGGXKBPPSA-N 1 2 605.529 5.481 50 30 KKEALO C=CC[NH+]1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3cccc(F)c3)N(C(=O)C(C)C)CC4)o2)CC1 ZINC000101250143 554694062 /nfs/dbraw/zinc/69/40/62/554694062.db2.gz FOFDZMKMUIUNME-PMERELPUSA-N 1 2 545.655 5.072 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292015 554708822 /nfs/dbraw/zinc/70/88/22/554708822.db2.gz OHZSSIAJTNZMLE-HATVSKDLSA-N 1 2 621.520 7.540 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292015 554708823 /nfs/dbraw/zinc/70/88/23/554708823.db2.gz OHZSSIAJTNZMLE-HATVSKDLSA-N 1 2 621.520 7.540 50 30 KKEALO CCOc1cc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)cc(Br)c1OC(C)C ZINC000102452704 554933139 /nfs/dbraw/zinc/93/31/39/554933139.db2.gz XLDZXBILRLZLBC-SANMLTNESA-N 1 2 546.465 7.265 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102503616 554943989 /nfs/dbraw/zinc/94/39/89/554943989.db2.gz COLGSWUNYBFBOL-YQYJTONYSA-N 1 2 618.730 6.510 50 30 KKEALO N#Cc1cccc(S(=O)(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102794904 555071275 /nfs/dbraw/zinc/07/12/75/555071275.db2.gz DTEWHCSTWQVEHD-SANMLTNESA-N 1 2 564.029 5.495 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102877189 555106685 /nfs/dbraw/zinc/10/66/85/555106685.db2.gz ZMZPCMZZBYMBPS-SBXHHDGASA-N 1 2 508.018 5.355 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102877189 555106687 /nfs/dbraw/zinc/10/66/87/555106687.db2.gz ZMZPCMZZBYMBPS-SBXHHDGASA-N 1 2 508.018 5.355 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000102879170 555108413 /nfs/dbraw/zinc/10/84/13/555108413.db2.gz AMWADMNUOYWRIP-SZYGQJGOSA-N 1 2 584.713 6.110 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000102881329 555110223 /nfs/dbraw/zinc/11/02/23/555110223.db2.gz ILCGQMRQMYEZQJ-WSIKSEJKSA-N 1 2 612.723 5.132 50 30 KKEALO N#CCc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103030210 555218672 /nfs/dbraw/zinc/21/86/72/555218672.db2.gz DUVBNXCSKKQGFS-MHZLTWQESA-N 1 2 557.016 6.532 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103113352 555286328 /nfs/dbraw/zinc/28/63/28/555286328.db2.gz LXPYFUZVOIJXIA-GDLZYMKVSA-N 1 2 585.173 6.742 50 30 KKEALO Cc1ccc[n+](C2=C(c3c(=O)n(-c4ccc(Cl)c(Cl)c4)[nH]c3C(C)C)C(=O)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000103142052 555311562 /nfs/dbraw/zinc/31/15/62/555311562.db2.gz ULWRBXGHPDHXRQ-UHFFFAOYSA-O 1 2 566.440 5.680 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527753 571361782 /nfs/dbraw/zinc/36/17/82/571361782.db2.gz JMIJXPJYAZSMMS-NLCLVCPQSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527753 571361783 /nfs/dbraw/zinc/36/17/83/571361783.db2.gz JMIJXPJYAZSMMS-NLCLVCPQSA-N 1 2 586.047 6.224 50 30 KKEALO C[C@H](Cc1ccccc1)n1n[o+]c(NC(=O)Nc2ccc(Br)cc2Br)c1Br ZINC000136224820 571449194 /nfs/dbraw/zinc/44/91/94/571449194.db2.gz ZHZKJGOLLYYBKZ-LLVKDONJSA-O 1 2 560.064 5.711 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccc(F)cc4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000150432736 571494190 /nfs/dbraw/zinc/49/41/90/571494190.db2.gz OVVLNFBVTQBUGM-BHVANESWSA-N 1 2 666.746 6.293 50 30 KKEALO O=C1/C(=N\c2ccccc2)c2ccccc2N1CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000226762515 572140858 /nfs/dbraw/zinc/14/08/58/572140858.db2.gz HHVVLZZRLBNGGZ-YPAIREEFSA-N 1 2 521.064 6.172 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000229617711 572157264 /nfs/dbraw/zinc/15/72/64/572157264.db2.gz NOBDXYGCCIQULC-JWXXLELASA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000229617711 572157268 /nfs/dbraw/zinc/15/72/68/572157268.db2.gz NOBDXYGCCIQULC-JWXXLELASA-N 1 2 582.656 6.242 50 30 KKEALO O=C1C=CC(=[NH+]Nc2cccc3ccccc32)C=C1C=NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000245239756 572213156 /nfs/dbraw/zinc/21/31/56/572213156.db2.gz CGUOQEBPFVQSKQ-WZNFQZETSA-N 1 2 543.635 7.326 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@H+](C)CC3)OCO2 ZINC000252441251 572260952 /nfs/dbraw/zinc/26/09/52/572260952.db2.gz MCUPXNVFHLLYNR-WMIUDKMHSA-N 1 2 531.693 5.219 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@@H+](C)CC3)OCO2 ZINC000252441251 572260954 /nfs/dbraw/zinc/26/09/54/572260954.db2.gz MCUPXNVFHLLYNR-WMIUDKMHSA-N 1 2 531.693 5.219 50 30 KKEALO Brc1ccc(/C=C/C=[NH+]c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 ZINC000252617589 572268975 /nfs/dbraw/zinc/26/89/75/572268975.db2.gz KWPVMIMOKHHYDL-DQKGUAQESA-N 1 2 529.175 7.278 50 30 KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@@](O)(C#C[C@@H]4c5c(cc6c(c5OC)OCO6)CC[N@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000252695376 572281904 /nfs/dbraw/zinc/28/19/04/572281904.db2.gz ZATVJUKEEGPYDP-XVEYWGTHSA-N 1 2 529.677 5.252 50 30 KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@@](O)(C#C[C@@H]4c5c(cc6c(c5OC)OCO6)CC[N@@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000252695376 572281905 /nfs/dbraw/zinc/28/19/05/572281905.db2.gz ZATVJUKEEGPYDP-XVEYWGTHSA-N 1 2 529.677 5.252 50 30 KKEALO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000253388494 572282929 /nfs/dbraw/zinc/28/29/29/572282929.db2.gz YZTXXSCFLBMQBH-FTIOSYNASA-N 1 2 806.954 5.365 50 30 KKEALO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000253388495 572282934 /nfs/dbraw/zinc/28/29/34/572282934.db2.gz YZTXXSCFLBMQBH-GSJMROEWSA-N 1 2 806.954 5.365 50 30 KKEALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000253389008 572283135 /nfs/dbraw/zinc/28/31/35/572283135.db2.gz VHAXUNRWSMNADH-MRDQGFSESA-N 1 2 613.599 6.245 50 30 KKEALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000253389008 572283136 /nfs/dbraw/zinc/28/31/36/572283136.db2.gz VHAXUNRWSMNADH-MRDQGFSESA-N 1 2 613.599 6.245 50 30 KKEALO CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCCCc3[nH+]c4ccccc4n3C(C)C)C1=O)O2 ZINC000253414829 572288990 /nfs/dbraw/zinc/28/89/90/572288990.db2.gz YTBWBTUBKPBLKO-NGAFNUOASA-N 1 2 571.674 5.502 50 30 KKEALO CCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O ZINC000253502001 572295232 /nfs/dbraw/zinc/29/52/32/572295232.db2.gz UBZJGEIINGIMGY-XTUOYCBBSA-N 1 2 543.789 5.911 50 30 KKEALO Cc1ccc(/C(=[NH+]/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000606422237 1071275839 /nfs/dbraw/zinc/27/58/39/1071275839.db2.gz DEVOWPRYEVCZHH-LLZINOMRSA-N 1 2 514.698 7.686 50 30 KKEALO C(=[NH+]N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000254826327 1072882225 /nfs/dbraw/zinc/88/22/25/1072882225.db2.gz MKEZJGOLZRLQFL-SVOBIRCNSA-N 1 2 518.705 5.843 50 30 KKEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000001481289 551682264 /nfs/dbraw/zinc/68/22/64/551682264.db2.gz ALZRZVLKSSIIHA-HXUWFJFHSA-N 1 2 545.231 5.077 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1)c1ccc(Br)cc1 ZINC000001481289 551682268 /nfs/dbraw/zinc/68/22/68/551682268.db2.gz ALZRZVLKSSIIHA-HXUWFJFHSA-N 1 2 545.231 5.077 50 30 KKEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000001481288 551682309 /nfs/dbraw/zinc/68/23/09/551682309.db2.gz ALZRZVLKSSIIHA-FQEVSTJZSA-N 1 2 545.231 5.077 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1)c1ccc(Br)cc1 ZINC000001481288 551682311 /nfs/dbraw/zinc/68/23/11/551682311.db2.gz ALZRZVLKSSIIHA-FQEVSTJZSA-N 1 2 545.231 5.077 50 30 KKEALO COc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000002139532 551774620 /nfs/dbraw/zinc/77/46/20/551774620.db2.gz BDRQDYWHZNLDIR-FGGMNGQOSA-N 1 2 514.625 7.434 50 30 biogenic KKEALO CCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000002604056 552135045 /nfs/dbraw/zinc/13/50/45/552135045.db2.gz KGSOGDAIIMELAM-UHFFFAOYSA-N 1 2 569.569 7.491 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000008383731 552987424 /nfs/dbraw/zinc/98/74/24/552987424.db2.gz CJCDTGJIXYSXPQ-SMSORMJASA-N 1 2 554.643 5.103 50 30 KKEALO CCOC(=O)c1ccc(NC(=Nc2ccc(N(C)C)cc2)C(Nc2ccc(C(=O)OCC)cc2)=[NH+]c2ccc(N(C)C)cc2)cc1 ZINC000008399384 553001147 /nfs/dbraw/zinc/00/11/47/553001147.db2.gz FOHAYTHLRQGIHM-UHFFFAOYSA-N 1 2 620.754 7.156 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292793 553235090 /nfs/dbraw/zinc/23/50/90/553235090.db2.gz CIZDZDPOHMSWPQ-KMRXNPHXSA-N 1 2 529.637 5.444 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292793 553235093 /nfs/dbraw/zinc/23/50/93/553235093.db2.gz CIZDZDPOHMSWPQ-KMRXNPHXSA-N 1 2 529.637 5.444 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328393 553242033 /nfs/dbraw/zinc/24/20/33/553242033.db2.gz ONHMBDJMPCJCBB-CMJOXMDJSA-N 1 2 512.393 5.182 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328393 553242034 /nfs/dbraw/zinc/24/20/34/553242034.db2.gz ONHMBDJMPCJCBB-CMJOXMDJSA-N 1 2 512.393 5.182 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(O)c3)cc2)c1 ZINC000009461426 553267556 /nfs/dbraw/zinc/26/75/56/553267556.db2.gz KFJZVELZHGXOPC-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(O)c3)cc2)c1 ZINC000009461426 553267558 /nfs/dbraw/zinc/26/75/58/553267558.db2.gz KFJZVELZHGXOPC-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009993825 553324159 /nfs/dbraw/zinc/32/41/59/553324159.db2.gz OBHYGBNXBCAPDA-MUUNZHRXSA-N 1 2 534.697 5.382 50 30 KKEALO C=CCOc1ccccc1C[N@H+]1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 ZINC000012243690 553354841 /nfs/dbraw/zinc/35/48/41/553354841.db2.gz XLTUWLHYOAEQAP-VWNXMTODSA-N 1 2 516.692 5.938 50 30 KKEALO C=CCOc1ccccc1C[N@@H+]1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 ZINC000012243690 553354842 /nfs/dbraw/zinc/35/48/42/553354842.db2.gz XLTUWLHYOAEQAP-VWNXMTODSA-N 1 2 516.692 5.938 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3)cc2)c1 ZINC000013548895 553470025 /nfs/dbraw/zinc/47/00/25/553470025.db2.gz KLVKCHLEGUBPSW-MUUNZHRXSA-N 1 2 507.590 5.439 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3)cc2)c1 ZINC000013548895 553470027 /nfs/dbraw/zinc/47/00/27/553470027.db2.gz KLVKCHLEGUBPSW-MUUNZHRXSA-N 1 2 507.590 5.439 50 30 KKEALO O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)C1(/C=[NH+]\Cc3cccc4ccccc43)c3ccccc3C2c2ccccc21 ZINC000015133578 553528266 /nfs/dbraw/zinc/52/82/66/553528266.db2.gz LNZXHJMDUKPAMO-WLCUESTESA-N 1 2 518.616 6.662 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000016713802 553575427 /nfs/dbraw/zinc/57/54/27/553575427.db2.gz FUIZQMMOFKCRBN-QHCPKHFHSA-N 1 2 505.442 5.477 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016733188 553577880 /nfs/dbraw/zinc/57/78/80/553577880.db2.gz NKEAFJSBHRCHAZ-HSZRJFAPSA-N 1 2 512.393 5.423 50 30 KKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016733188 553577882 /nfs/dbraw/zinc/57/78/82/553577882.db2.gz NKEAFJSBHRCHAZ-HSZRJFAPSA-N 1 2 512.393 5.423 50 30 KKEALO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(Cl)cc1 ZINC000020309258 553636468 /nfs/dbraw/zinc/63/64/68/553636468.db2.gz YACUQUCAIUYUEH-OAQYLSRUSA-N 1 2 521.839 5.118 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(-c4nnc(Cl)c5ccccc54)cc1)[N@H+](C)CC3)OCO2 ZINC000020410603 553646043 /nfs/dbraw/zinc/64/60/43/553646043.db2.gz XRBKGFKMKWDUBN-QHCPKHFHSA-N 1 2 513.981 5.299 50 30 biogenic KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(-c4nnc(Cl)c5ccccc54)cc1)[N@@H+](C)CC3)OCO2 ZINC000020410603 553646045 /nfs/dbraw/zinc/64/60/45/553646045.db2.gz XRBKGFKMKWDUBN-QHCPKHFHSA-N 1 2 513.981 5.299 50 30 biogenic KKEALO COc1c2c(cc3c1[C@@H](C#CCNc1ccc(Sc4ccc([N+](=O)[O-])cc4)cc1)[N@H+](C)CC3)OCO2 ZINC000020113554 553695353 /nfs/dbraw/zinc/69/53/53/553695353.db2.gz XXYBHYHMPREZJY-HSZRJFAPSA-N 1 2 503.580 5.128 50 30 biogenic KKEALO COc1c2c(cc3c1[C@@H](C#CCNc1ccc(Sc4ccc([N+](=O)[O-])cc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000020113554 553695355 /nfs/dbraw/zinc/69/53/55/553695355.db2.gz XXYBHYHMPREZJY-HSZRJFAPSA-N 1 2 503.580 5.128 50 30 biogenic KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccs3)cc2)c1 ZINC000096295713 553748321 /nfs/dbraw/zinc/74/83/21/553748321.db2.gz VRVBQWCBGWJYGO-AREMUKBSSA-N 1 2 513.619 5.501 50 30 KKEALO Cc1cc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)c(C)o1 ZINC000023442415 553779145 /nfs/dbraw/zinc/77/91/45/553779145.db2.gz DYYJXJIZKQCLTL-SSEXGKCCSA-N 1 2 512.654 5.084 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023445536 553780005 /nfs/dbraw/zinc/78/00/05/553780005.db2.gz MBIHPGRJYDMHLY-PMERELPUSA-N 1 2 512.629 5.013 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023450520 553781903 /nfs/dbraw/zinc/78/19/03/553781903.db2.gz FKGHPDICQZACFM-PMERELPUSA-N 1 2 529.084 5.528 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023451850 553782521 /nfs/dbraw/zinc/78/25/21/553782521.db2.gz IARPKEOPFNNOAS-SSEXGKCCSA-N 1 2 530.619 5.153 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)OCc2ccc(C#N)cc2)c1 ZINC000025146107 553794991 /nfs/dbraw/zinc/79/49/91/553794991.db2.gz SRBRXEJUIWQKCO-WJOKGBTCSA-N 1 2 505.618 5.436 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000097952212 553813759 /nfs/dbraw/zinc/81/37/59/553813759.db2.gz GXLHTYLBMXMZKJ-LJAQVGFWSA-N 1 2 544.623 5.014 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000097969421 553940777 /nfs/dbraw/zinc/94/07/77/553940777.db2.gz LFVQFIBNKGWUIU-DHUJRADRSA-N 1 2 618.730 6.667 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097969427 553940863 /nfs/dbraw/zinc/94/08/63/553940863.db2.gz WDJBJSBOOZICDU-WJOKGBTCSA-N 1 2 570.686 5.273 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000097969521 553941889 /nfs/dbraw/zinc/94/18/89/553941889.db2.gz UWPKKUBQFYZDIS-IANOAQMISA-N 1 2 612.723 5.288 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097970701 553957590 /nfs/dbraw/zinc/95/75/90/553957590.db2.gz WZKVPONGTKWLDM-ONOMSOESSA-N 1 2 559.663 5.453 50 30 KKEALO COc1ccc(C[N@@H+]2CCc3c(c(CN(C(=O)c4cccc(C#N)c4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768913 554003214 /nfs/dbraw/zinc/00/32/14/554003214.db2.gz ZMPSTYWRKABAKM-UHFFFAOYSA-N 1 2 517.633 5.116 50 30 KKEALO COc1ccc(C[N@H+]2CCc3c(c(CN(C(=O)c4cccc(C#N)c4)C4CC4)nn3-c3ccccc3)C2)cc1 ZINC000034768913 554003217 /nfs/dbraw/zinc/00/32/17/554003217.db2.gz ZMPSTYWRKABAKM-UHFFFAOYSA-N 1 2 517.633 5.116 50 30 KKEALO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](C/C=C/c3ccccc3)CC1)n2Cc1c(F)cccc1F ZINC000035927858 554101483 /nfs/dbraw/zinc/10/14/83/554101483.db2.gz HQYHNGMRDYZJAB-DHZHZOJOSA-N 1 2 527.615 6.004 50 30 KKEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccc(Cl)c(Cl)c3)oc21 ZINC000098046627 554141630 /nfs/dbraw/zinc/14/16/30/554141630.db2.gz UTOAOKOSBDWUFK-HSZRJFAPSA-N 1 2 545.419 5.049 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000098047034 554146022 /nfs/dbraw/zinc/14/60/22/554146022.db2.gz VMBVRDBVTLOJPT-SSEXGKCCSA-N 1 2 556.659 5.487 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000098047046 554146130 /nfs/dbraw/zinc/14/61/30/554146130.db2.gz KDSYNJDXIAOOQO-WJOKGBTCSA-N 1 2 568.670 5.653 50 30 KKEALO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000098047665 554154428 /nfs/dbraw/zinc/15/44/28/554154428.db2.gz DHWYCOSCCYLXLN-UHFFFAOYSA-N 1 2 574.943 7.541 50 30 KKEALO O=C(C1=C(O)C(=O)N(C[C@@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000098048185 554160211 /nfs/dbraw/zinc/16/02/11/554160211.db2.gz PRYWGYKBWHPMHY-BDYUSTAISA-N 1 2 553.461 6.938 50 30 KKEALO CC[NH+]=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000100092337 554212668 /nfs/dbraw/zinc/21/26/68/554212668.db2.gz VYPHNTBTYYCSMB-OAHLLOKOSA-N 1 2 538.787 5.720 50 30 KKEALO CCOc1ccc(CC(N)=[NH+]OC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1OCC ZINC000100138008 554226942 /nfs/dbraw/zinc/22/69/42/554226942.db2.gz AVJKYSCKCXZVMO-UHFFFAOYSA-N 1 2 541.876 5.220 50 30 KKEALO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1C=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000100602139 554431830 /nfs/dbraw/zinc/43/18/30/554431830.db2.gz MKLWPBIUNYNEAH-JXIFQBNVSA-N 1 2 569.551 7.945 50 30 KKEALO C=CCO[C@H](C[NH+]1CCN(C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)CC1)c1cccc(N2CCCC2)c1 ZINC000101278877 554705070 /nfs/dbraw/zinc/70/50/70/554705070.db2.gz RYWCSKJEINVPSN-AREMUKBSSA-N 1 2 569.533 6.259 50 30 KKEALO Cc1cccc(N2CC[N@@H+](CN3C(=O)/C(=N\NC(=S)Nc4cccc(Cl)c4C)c4ccccc43)C[C@@H]2C)c1 ZINC000101682848 554828756 /nfs/dbraw/zinc/82/87/56/554828756.db2.gz DUJSVMPFOGZJDU-OPBFQSLKSA-N 1 2 547.128 5.162 50 30 KKEALO Cc1cccc(N2CC[N@H+](CN3C(=O)/C(=N\NC(=S)Nc4cccc(Cl)c4C)c4ccccc43)C[C@@H]2C)c1 ZINC000101682848 554828758 /nfs/dbraw/zinc/82/87/58/554828758.db2.gz DUJSVMPFOGZJDU-OPBFQSLKSA-N 1 2 547.128 5.162 50 30 KKEALO CC(C)c1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O ZINC000101950392 554853078 /nfs/dbraw/zinc/85/30/78/554853078.db2.gz QTVJCZYSKIOIHK-UHFFFAOYSA-O 1 2 538.386 5.376 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102169203 554891169 /nfs/dbraw/zinc/89/11/69/554891169.db2.gz NGPJNRCQLKBSQE-SZYGQJGOSA-N 1 2 584.713 5.966 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000102377666 554918269 /nfs/dbraw/zinc/91/82/69/554918269.db2.gz BGKXHIJNDOOSLW-IUKMQXEJSA-N 1 2 547.479 5.233 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000102540906 554957431 /nfs/dbraw/zinc/95/74/31/554957431.db2.gz KAVDMLRTYUTWSR-BBHPREIXSA-N 1 2 592.733 5.122 50 30 KKEALO Cc1cc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc(Cl)n1 ZINC000102552162 554962569 /nfs/dbraw/zinc/96/25/69/554962569.db2.gz AZUCLOXZXMEOGW-LJAQVGFWSA-N 1 2 544.099 5.231 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102561169 554967857 /nfs/dbraw/zinc/96/78/57/554967857.db2.gz RWAICWREIPEQFD-FCLPXNLHSA-N 1 2 573.690 5.542 50 30 KKEALO Cc1c2ccccc2oc1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000102641370 554990742 /nfs/dbraw/zinc/99/07/42/554990742.db2.gz UVOHGMMKQYDUNP-JGCGQSQUSA-N 1 2 548.687 5.929 50 30 KKEALO N#CC(C#N)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000102700014 555012652 /nfs/dbraw/zinc/01/26/52/555012652.db2.gz YTSQGXDHOXDDRS-OIFRRMEBSA-N 1 2 505.618 5.154 50 30 KKEALO CCOc1ccc(C2=C(/C=[NH+]\CCc3c[nH]c4ccccc34)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000102784223 555066936 /nfs/dbraw/zinc/06/69/36/555066936.db2.gz KKEMSCJCOLSTSW-BEBTULOLSA-N 1 2 516.616 7.955 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102866471 555095778 /nfs/dbraw/zinc/09/57/78/555095778.db2.gz IRFXXINMGHTIPN-AUNXFTLJSA-N 1 2 618.730 6.510 50 30 KKEALO 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PJPZQKKBYWKUAM-AFUMVMLFSA-N 1 2 503.238 5.222 50 30 KKEALO CS(=O)(=O)C1=C(O/C(NC2CCCCC2)=[NH+]/C2CCCCC2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 ZINC000004447529 552461308 /nfs/dbraw/zinc/46/13/08/552461308.db2.gz VWTMHRWKWQUPRU-SANMLTNESA-N 1 2 535.710 5.658 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000004638893 552470000 /nfs/dbraw/zinc/47/00/00/552470000.db2.gz SVZAMDFYFCELQJ-MHZLTWQESA-N 1 2 513.594 5.867 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000004649984 552471218 /nfs/dbraw/zinc/47/12/18/552471218.db2.gz UXHWWQAFAIWGKL-NDEPHWFRSA-N 1 2 542.035 6.093 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000004649984 552471220 /nfs/dbraw/zinc/47/12/20/552471220.db2.gz UXHWWQAFAIWGKL-NDEPHWFRSA-N 1 2 542.035 6.093 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(C(=O)OC)cc3)=[NH+]CC)C2=O)cc1 ZINC000008396124 552994906 /nfs/dbraw/zinc/99/49/06/552994906.db2.gz DIADREFGWHLGHW-QHCPKHFHSA-N 1 2 511.644 5.095 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000008399394 553001152 /nfs/dbraw/zinc/00/11/52/553001152.db2.gz BXDOCGKLOGOSEV-JNBMXARQSA-N 1 2 542.856 9.164 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000008440624 553038203 /nfs/dbraw/zinc/03/82/03/553038203.db2.gz ZIPFJBKWMTUCIF-NDEPHWFRSA-N 1 2 541.579 5.278 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000008440624 553038205 /nfs/dbraw/zinc/03/82/05/553038205.db2.gz ZIPFJBKWMTUCIF-NDEPHWFRSA-N 1 2 541.579 5.278 50 30 KKEALO Cc1cc(CSC(=[NH2+])Nc2ccccc2Cl)c(C)cc1CSC(=N)Nc1ccccc1Cl ZINC000008648196 553106794 /nfs/dbraw/zinc/10/67/94/553106794.db2.gz SXTJIEDNNTWXMP-UHFFFAOYSA-N 1 2 503.524 7.369 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328397 553242046 /nfs/dbraw/zinc/24/20/46/553242046.db2.gz ONHMBDJMPCJCBB-IQMFZBJNSA-N 1 2 512.393 5.182 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328397 553242047 /nfs/dbraw/zinc/24/20/47/553242047.db2.gz ONHMBDJMPCJCBB-IQMFZBJNSA-N 1 2 512.393 5.182 50 30 KKEALO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009357861 553247222 /nfs/dbraw/zinc/24/72/22/553247222.db2.gz WCSFUJRSXGWBGX-LYZGTLIUSA-N 1 2 529.637 5.444 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994301 553324705 /nfs/dbraw/zinc/32/47/05/553324705.db2.gz UCQATHMPIFSABC-MUUNZHRXSA-N 1 2 534.697 5.382 50 30 KKEALO N#CC(C#N)C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000013598852 553477433 /nfs/dbraw/zinc/47/74/33/553477433.db2.gz YTSQGXDHOXDDRS-FRXPANAUSA-N 1 2 505.618 5.154 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCOc1cc4c(cc1C(C)(C)C)oc1c4CCCC1)[N@H+](C)CC3)OCO2 ZINC000020410578 553646013 /nfs/dbraw/zinc/64/60/13/553646013.db2.gz DWNLKPNALZNWCU-QHCPKHFHSA-N 1 2 501.623 5.958 50 30 biogenic KKEALO COc1c2c(cc3c1[C@H](C#CCOc1cc4c(cc1C(C)(C)C)oc1c4CCCC1)[N@@H+](C)CC3)OCO2 ZINC000020410578 553646015 /nfs/dbraw/zinc/64/60/15/553646015.db2.gz DWNLKPNALZNWCU-QHCPKHFHSA-N 1 2 501.623 5.958 50 30 biogenic KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000095346202 553700979 /nfs/dbraw/zinc/70/09/79/553700979.db2.gz UQKSHNWUUXECPW-RUZDIDTESA-N 1 2 522.045 5.901 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000095346202 553700983 /nfs/dbraw/zinc/70/09/83/553700983.db2.gz UQKSHNWUUXECPW-RUZDIDTESA-N 1 2 522.045 5.901 50 30 KKEALO OC(c1ccc(-c2ccc(C[NH+]3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F ZINC000095571083 553705059 /nfs/dbraw/zinc/70/50/59/553705059.db2.gz KVHKWAZUPPBMLL-UHFFFAOYSA-N 1 2 527.484 5.518 50 30 in-vitro KKEALO COc1c(Br)cc(C(=[NH2+])NOC(=O)Nc2c(C)onc2-c2c(Cl)cccc2Cl)cc1Br ZINC000095704534 553709033 /nfs/dbraw/zinc/70/90/33/553709033.db2.gz PKXZRMVKQQVLAQ-UHFFFAOYSA-N 1 2 593.059 6.359 50 30 KKEALO FC(F)(F)c1cc(NC(=CC=[NH+]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc(C(F)(F)F)c1 ZINC000095742930 553712626 /nfs/dbraw/zinc/71/26/26/553712626.db2.gz TZQCBQZTZIYZTI-JFMUPIIFSA-N 1 2 604.822 10.271 50 30 KKEALO C(#CCN1CC[NH+](CC#CCOCCOC(c2ccccc2)c2ccccc2)CC1)COCCOC(c1ccccc1)c1ccccc1 ZINC000022789570 553750210 /nfs/dbraw/zinc/75/02/10/553750210.db2.gz NDHASKCDRRNZOV-UHFFFAOYSA-N 1 2 642.840 6.256 50 30 KKEALO Cc1cc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)c(C)o1 ZINC000023442418 553779133 /nfs/dbraw/zinc/77/91/33/553779133.db2.gz DYYJXJIZKQCLTL-PMERELPUSA-N 1 2 512.654 5.084 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080761 553788322 /nfs/dbraw/zinc/78/83/22/553788322.db2.gz IOEGZGDCTYAIRA-QHCPKHFHSA-N 1 2 515.448 5.076 50 30 KKEALO O=C(N1CC[NH+](Cc2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097948467 553794163 /nfs/dbraw/zinc/79/41/63/553794163.db2.gz XPBWXPYDZDBDNR-UHFFFAOYSA-N 1 2 572.312 5.705 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000097952211 553813864 /nfs/dbraw/zinc/81/38/64/553813864.db2.gz GXLHTYLBMXMZKJ-GDLZYMKVSA-N 1 2 544.623 5.014 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955610 553832076 /nfs/dbraw/zinc/83/20/76/553832076.db2.gz RMWCCLOOBRJDTN-ONOMSOESSA-N 1 2 535.600 5.667 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955610 553832077 /nfs/dbraw/zinc/83/20/77/553832077.db2.gz RMWCCLOOBRJDTN-ONOMSOESSA-N 1 2 535.600 5.667 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000097966758 553909872 /nfs/dbraw/zinc/90/98/72/553909872.db2.gz FTDSEHLINFWSNI-AREMUKBSSA-N 1 2 549.465 5.476 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000097966741 553909917 /nfs/dbraw/zinc/90/99/17/553909917.db2.gz ZSGRRMLUMLRIKX-SANMLTNESA-N 1 2 571.512 5.237 50 30 KKEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097966899 553911557 /nfs/dbraw/zinc/91/15/57/553911557.db2.gz MVUTZBKMDTYKOT-WJOKGBTCSA-N 1 2 554.687 5.437 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000097969117 553936627 /nfs/dbraw/zinc/93/66/27/553936627.db2.gz KTFSYDFGTNASHI-GDLZYMKVSA-N 1 2 595.523 6.181 50 30 KKEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097969445 553941122 /nfs/dbraw/zinc/94/11/22/553941122.db2.gz AKMIUCZCOXHYTQ-GDLZYMKVSA-N 1 2 565.626 5.226 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097969643 553943433 /nfs/dbraw/zinc/94/34/33/553943433.db2.gz CRORFPPRSJEMGY-ONOMSOESSA-N 1 2 559.663 5.453 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097969644 553943515 /nfs/dbraw/zinc/94/35/15/553943515.db2.gz CRORFPPRSJEMGY-PBBNMVCDSA-N 1 2 559.663 5.453 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097970700 553957508 /nfs/dbraw/zinc/95/75/08/553957508.db2.gz WZKVPONGTKWLDM-LGGPFLRQSA-N 1 2 559.663 5.453 50 30 KKEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C[NH+]1CCC(C(N)=O)CC1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000098042788 554122366 /nfs/dbraw/zinc/12/23/66/554122366.db2.gz TZONEEZXUXMFGP-HHHXNRCGSA-N 1 2 555.506 5.334 50 30 KKEALO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000100059369 554197588 /nfs/dbraw/zinc/19/75/88/554197588.db2.gz LYEFLPDXMONOOS-MYZUUNGGSA-N 1 2 504.443 5.038 50 30 KKEALO COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)c1OC ZINC000041585268 554296461 /nfs/dbraw/zinc/29/64/61/554296461.db2.gz OFTUSTYCIQQSJS-MYYYXRDXSA-N 1 2 521.013 5.310 50 30 KKEALO O=C1C=CC(=[NH+]Nc2ccc(Cl)cc2Cl)C=C1C=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000100602152 554431842 /nfs/dbraw/zinc/43/18/42/554431842.db2.gz LGOUUVNCGDKPSP-KEDMDLSKSA-N 1 2 570.444 8.233 50 30 KKEALO CCCCCCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000100840306 554488475 /nfs/dbraw/zinc/48/84/75/554488475.db2.gz NFDYKYAILWJHOL-PYCFMQQDSA-N 1 2 538.743 5.263 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318603 554725614 /nfs/dbraw/zinc/72/56/14/554725614.db2.gz ZSWWIYGNKMRIHO-HATVSKDLSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318603 554725616 /nfs/dbraw/zinc/72/56/16/554725616.db2.gz ZSWWIYGNKMRIHO-HATVSKDLSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318691 554725920 /nfs/dbraw/zinc/72/59/20/554725920.db2.gz ZTORIHGFDGOHMY-UOWMXVQPSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318691 554725923 /nfs/dbraw/zinc/72/59/23/554725923.db2.gz ZTORIHGFDGOHMY-UOWMXVQPSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101318863 554726213 /nfs/dbraw/zinc/72/62/13/554726213.db2.gz XQCJEMARDAQIGG-UMKORLBGSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101318863 554726215 /nfs/dbraw/zinc/72/62/15/554726215.db2.gz XQCJEMARDAQIGG-UMKORLBGSA-N 1 2 582.656 6.242 50 30 KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000101963197 554853619 /nfs/dbraw/zinc/85/36/19/554853619.db2.gz AQRDEWUIQNOOQO-NDEPHWFRSA-N 1 2 605.522 6.553 50 30 KKEALO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102076660 554874811 /nfs/dbraw/zinc/87/48/11/554874811.db2.gz AAULGPJBJLMINA-JEPDFCTISA-N 1 2 529.637 5.143 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102550613 554961692 /nfs/dbraw/zinc/96/16/92/554961692.db2.gz GHDQPNUKBRKSTN-MNOIWJKESA-N 1 2 559.663 5.152 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102553441 554963207 /nfs/dbraw/zinc/96/32/07/554963207.db2.gz XINQQCBPBZFJNY-ZAOVDLIJSA-N 1 2 593.680 5.696 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102563274 554968875 /nfs/dbraw/zinc/96/88/75/554968875.db2.gz BXQHQUBNEOHPCP-MNOIWJKESA-N 1 2 535.600 5.511 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102563274 554968878 /nfs/dbraw/zinc/96/88/78/554968878.db2.gz BXQHQUBNEOHPCP-MNOIWJKESA-N 1 2 535.600 5.511 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102564306 554969450 /nfs/dbraw/zinc/96/94/50/554969450.db2.gz PZNROVYMGXBGRG-WZEFDDPJSA-N 1 2 529.637 5.288 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102564306 554969452 /nfs/dbraw/zinc/96/94/52/554969452.db2.gz PZNROVYMGXBGRG-WZEFDDPJSA-N 1 2 529.637 5.288 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102655708 554998346 /nfs/dbraw/zinc/99/83/46/554998346.db2.gz RWAICWREIPEQFD-YELMDPSYSA-N 1 2 573.690 5.542 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)o1 ZINC000102690850 555008327 /nfs/dbraw/zinc/00/83/27/555008327.db2.gz GZCAMEKHRWRESK-UUALVTFQSA-N 1 2 511.578 5.184 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102731951 555023808 /nfs/dbraw/zinc/02/38/08/555023808.db2.gz XRTKZKRGLYWNIM-QMMFTLRZSA-N 1 2 540.660 5.026 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102732547 555024073 /nfs/dbraw/zinc/02/40/73/555024073.db2.gz ZBVZZQHAMZVUFM-DFXXOVSGSA-N 1 2 542.035 5.936 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102732547 555024075 /nfs/dbraw/zinc/02/40/75/555024075.db2.gz ZBVZZQHAMZVUFM-DFXXOVSGSA-N 1 2 542.035 5.936 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3)cc2)c1 ZINC000102732650 555024124 /nfs/dbraw/zinc/02/41/24/555024124.db2.gz LEFIEPZREBRZGL-TXTDGAROSA-N 1 2 507.590 5.283 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3)cc2)c1 ZINC000102732650 555024126 /nfs/dbraw/zinc/02/41/26/555024126.db2.gz LEFIEPZREBRZGL-TXTDGAROSA-N 1 2 507.590 5.283 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102860498 555090579 /nfs/dbraw/zinc/09/05/79/555090579.db2.gz UHLJKHLCDYEBOF-MOBKVPTQSA-N 1 2 500.382 5.101 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102860498 555090580 /nfs/dbraw/zinc/09/05/80/555090580.db2.gz UHLJKHLCDYEBOF-MOBKVPTQSA-N 1 2 500.382 5.101 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102890651 555125976 /nfs/dbraw/zinc/12/59/76/555125976.db2.gz SWFGMACTOAJZAS-ZORLYMSLSA-N 1 2 595.652 5.144 50 30 KKEALO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102890932 555126565 /nfs/dbraw/zinc/12/65/65/555126565.db2.gz CFUJCKNZJDWNJO-WMRKGWLDSA-N 1 2 529.637 5.288 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102927265 555151943 /nfs/dbraw/zinc/15/19/43/555151943.db2.gz IHPPRIMZAJNPAG-QMMFTLRZSA-N 1 2 540.660 5.026 50 30 KKEALO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000102996025 555195422 /nfs/dbraw/zinc/19/54/22/555195422.db2.gz PMEMCDIGZYWKAG-LJAQVGFWSA-N 1 2 513.723 5.646 50 30 KKEALO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000102996025 555195423 /nfs/dbraw/zinc/19/54/23/555195423.db2.gz PMEMCDIGZYWKAG-LJAQVGFWSA-N 1 2 513.723 5.646 50 30 KKEALO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000102996027 555195473 /nfs/dbraw/zinc/19/54/73/555195473.db2.gz PMEMCDIGZYWKAG-GDLZYMKVSA-N 1 2 513.723 5.646 50 30 KKEALO CCCCCCCCC(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000102996027 555195476 /nfs/dbraw/zinc/19/54/76/555195476.db2.gz PMEMCDIGZYWKAG-GDLZYMKVSA-N 1 2 513.723 5.646 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103022224 555213369 /nfs/dbraw/zinc/21/33/69/555213369.db2.gz LQEPPIBYDCOXKT-PMERELPUSA-N 1 2 550.728 6.089 50 30 KKEALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103025031 555215235 /nfs/dbraw/zinc/21/52/35/555215235.db2.gz VHAXUNRWSMNADH-QUGAMOGWSA-N 1 2 613.599 6.245 50 30 KKEALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103025031 555215239 /nfs/dbraw/zinc/21/52/39/555215239.db2.gz VHAXUNRWSMNADH-QUGAMOGWSA-N 1 2 613.599 6.245 50 30 KKEALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5C#N)CC4)n3c2)c1 ZINC000103398384 555384935 /nfs/dbraw/zinc/38/49/35/555384935.db2.gz CEZGMHYHOPEYAD-UHFFFAOYSA-N 1 2 561.711 5.663 50 30 KKEALO 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+]c5)C[C@@]43C)[C@]1(C)CC2 ZINC000095562422 562763682 /nfs/dbraw/zinc/76/36/82/562763682.db2.gz FUKCVPOCZDICLG-GKIDCROSSA-N 1 2 560.779 6.913 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5CCC(=O)[C@@]5(C)CC[C@H]41)[N@H+](C)CC3)OCO2 ZINC000105368794 571404455 /nfs/dbraw/zinc/40/44/55/571404455.db2.gz ZRQMXWHSXXGXDP-PQXSZQMESA-N 1 2 527.661 5.461 50 30 biogenic KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5CCC(=O)[C@@]5(C)CC[C@H]41)[N@@H+](C)CC3)OCO2 ZINC000105368794 571404457 /nfs/dbraw/zinc/40/44/57/571404457.db2.gz ZRQMXWHSXXGXDP-PQXSZQMESA-N 1 2 527.661 5.461 50 30 biogenic KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000229638472 572158404 /nfs/dbraw/zinc/15/84/04/572158404.db2.gz JJWNXUCDOBOYGK-HDHDNLQWSA-N 1 2 612.682 6.250 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000229638472 572158409 /nfs/dbraw/zinc/15/84/09/572158409.db2.gz JJWNXUCDOBOYGK-HDHDNLQWSA-N 1 2 612.682 6.250 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248153327 572255706 /nfs/dbraw/zinc/25/57/06/572255706.db2.gz XQCJEMARDAQIGG-BRQNREJHSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248153327 572255708 /nfs/dbraw/zinc/25/57/08/572255708.db2.gz XQCJEMARDAQIGG-BRQNREJHSA-N 1 2 582.656 6.242 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000252595007 572266936 /nfs/dbraw/zinc/26/69/36/572266936.db2.gz BXDOCGKLOGOSEV-CJQMYPRTSA-N 1 2 542.856 9.164 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000252595007 572266937 /nfs/dbraw/zinc/26/69/37/572266937.db2.gz BXDOCGKLOGOSEV-CJQMYPRTSA-N 1 2 542.856 9.164 50 30 KKEALO Brc1ccc(/C=C\C=[NH+]c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 ZINC000252617590 572268946 /nfs/dbraw/zinc/26/89/46/572268946.db2.gz KWPVMIMOKHHYDL-MENJHMOASA-N 1 2 529.175 7.278 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5CCC(=O)[C@@]5(C)CC[C@@H]41)[N@H+](C)CC3)OCO2 ZINC000252695418 572281983 /nfs/dbraw/zinc/28/19/83/572281983.db2.gz ZRQMXWHSXXGXDP-BROLPEALSA-N 1 2 527.661 5.461 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5CCC(=O)[C@@]5(C)CC[C@@H]41)[N@@H+](C)CC3)OCO2 ZINC000252695418 572281984 /nfs/dbraw/zinc/28/19/84/572281984.db2.gz ZRQMXWHSXXGXDP-BROLPEALSA-N 1 2 527.661 5.461 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253375734 572282293 /nfs/dbraw/zinc/28/22/93/572282293.db2.gz QUHHVEIWASLWJA-MXMCVKMKSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253375734 572282294 /nfs/dbraw/zinc/28/22/94/572282294.db2.gz QUHHVEIWASLWJA-MXMCVKMKSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292011 1070955489 /nfs/dbraw/zinc/95/54/89/1070955489.db2.gz NEVLUENNIWCDLF-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292011 1070955504 /nfs/dbraw/zinc/95/55/04/1070955504.db2.gz NEVLUENNIWCDLF-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)[NH+]=C1N=CNN1[C@@H]2c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1 ZINC000824739459 1071286128 /nfs/dbraw/zinc/28/61/28/1071286128.db2.gz PUUCRYVHVRGFFN-RTXMQXSCSA-N 1 2 685.133 5.059 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000000703008 551530183 /nfs/dbraw/zinc/53/01/83/551530183.db2.gz BXMFFONJAIGRQC-WJOKGBTCSA-N 1 2 582.653 5.321 50 30 KKEALO Brc1cccc(/C=C/C=[NH+]/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1 ZINC000001922427 551734539 /nfs/dbraw/zinc/73/45/39/551734539.db2.gz FNOQVIOKBIETRC-PFITVWDTSA-N 1 2 529.175 7.278 50 30 KKEALO C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NCc2cn3cc(Cl)ccc3[nH+]2)ccc1Cl ZINC000006144146 552545809 /nfs/dbraw/zinc/54/58/09/552545809.db2.gz VWDPWYIYOPPYEY-UHFFFAOYSA-N 1 2 549.867 5.606 50 30 KKEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008836038 553162990 /nfs/dbraw/zinc/16/29/90/553162990.db2.gz MRASOZFGYHVTLC-AREMUKBSSA-N 1 2 503.599 5.126 50 30 KKEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008836038 553162994 /nfs/dbraw/zinc/16/29/94/553162994.db2.gz MRASOZFGYHVTLC-AREMUKBSSA-N 1 2 503.599 5.126 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000009046749 553204238 /nfs/dbraw/zinc/20/42/38/553204238.db2.gz XLRHLBKFZWSVQR-AREMUKBSSA-N 1 2 505.014 5.367 50 30 KKEALO Cc1c(/[NH+]=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000009281569 553233461 /nfs/dbraw/zinc/23/34/61/553233461.db2.gz PRZVQCWZCXPSFN-KEAQLFMESA-N 1 2 511.629 6.591 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292794 553235154 /nfs/dbraw/zinc/23/51/54/553235154.db2.gz CIZDZDPOHMSWPQ-LYZGTLIUSA-N 1 2 529.637 5.444 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292794 553235155 /nfs/dbraw/zinc/23/51/55/553235155.db2.gz CIZDZDPOHMSWPQ-LYZGTLIUSA-N 1 2 529.637 5.444 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328398 553241998 /nfs/dbraw/zinc/24/19/98/553241998.db2.gz ONHMBDJMPCJCBB-NPMXOYFQSA-N 1 2 512.393 5.182 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328398 553242000 /nfs/dbraw/zinc/24/20/00/553242000.db2.gz ONHMBDJMPCJCBB-NPMXOYFQSA-N 1 2 512.393 5.182 50 30 KKEALO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009358974 553247691 /nfs/dbraw/zinc/24/76/91/553247691.db2.gz PCZGTWUTYXNQRJ-DCFHFQCYSA-N 1 2 515.610 5.054 50 30 KKEALO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009359978 553248197 /nfs/dbraw/zinc/24/81/97/553248197.db2.gz RFPRMVCLFHDUFW-RBTNQOKQSA-N 1 2 529.637 5.300 50 30 KKEALO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009359966 553248260 /nfs/dbraw/zinc/24/82/60/553248260.db2.gz RFPRMVCLFHDUFW-PIKZIKFNSA-N 1 2 529.637 5.300 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(O)c3)cc2)c1 ZINC000009461425 553267529 /nfs/dbraw/zinc/26/75/29/553267529.db2.gz KFJZVELZHGXOPC-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(O)c3)cc2)c1 ZINC000009461425 553267531 /nfs/dbraw/zinc/26/75/31/553267531.db2.gz KFJZVELZHGXOPC-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016733191 553577904 /nfs/dbraw/zinc/57/79/04/553577904.db2.gz NKEAFJSBHRCHAZ-QHCPKHFHSA-N 1 2 512.393 5.423 50 30 KKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016733191 553577905 /nfs/dbraw/zinc/57/79/05/553577905.db2.gz NKEAFJSBHRCHAZ-QHCPKHFHSA-N 1 2 512.393 5.423 50 30 KKEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000018193973 553608339 /nfs/dbraw/zinc/60/83/39/553608339.db2.gz IECQBKJOQHKDIF-OAHLLOKOSA-N 1 2 510.752 5.938 50 30 KKEALO OC1(CC#CCN2CC[NH+](CC#CCC3(O)c4ccccc4-c4ccccc43)CC2)c2ccccc2-c2ccccc21 ZINC000019366738 553614063 /nfs/dbraw/zinc/61/40/63/553614063.db2.gz QXBSIDYUPAMWNK-UHFFFAOYSA-N 1 2 550.702 5.224 50 30 KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]41)[N@H+](C)CC3)OCO2 ZINC000020114000 553695405 /nfs/dbraw/zinc/69/54/05/553695405.db2.gz ZRQMXWHSXXGXDP-CNTYYIPZSA-N 1 2 527.661 5.461 50 30 biogenic KKEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]41)[N@@H+](C)CC3)OCO2 ZINC000020114000 553695407 /nfs/dbraw/zinc/69/54/07/553695407.db2.gz ZRQMXWHSXXGXDP-CNTYYIPZSA-N 1 2 527.661 5.461 50 30 biogenic KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095892001 553714795 /nfs/dbraw/zinc/71/47/95/553714795.db2.gz SBXRJHNUDDUDJV-SANMLTNESA-N 1 2 503.599 5.128 50 30 KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095892001 553714796 /nfs/dbraw/zinc/71/47/96/553714796.db2.gz SBXRJHNUDDUDJV-SANMLTNESA-N 1 2 503.599 5.128 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000096793130 553757343 /nfs/dbraw/zinc/75/73/43/553757343.db2.gz TXMDMOSDDYJOIA-QFIPXVFZSA-N 1 2 500.382 5.257 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000096793130 553757346 /nfs/dbraw/zinc/75/73/46/553757346.db2.gz TXMDMOSDDYJOIA-QFIPXVFZSA-N 1 2 500.382 5.257 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023447356 553780885 /nfs/dbraw/zinc/78/08/85/553780885.db2.gz SKTKSTIVGPYGHY-AREMUKBSSA-N 1 2 524.448 5.590 50 30 KKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024115945 553789066 /nfs/dbraw/zinc/78/90/66/553789066.db2.gz QNNDGHMSXOXADG-DEOSSOPVSA-N 1 2 527.459 5.242 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954733 553824897 /nfs/dbraw/zinc/82/48/97/553824897.db2.gz RFSYKWUMXWSXAX-YKGWIAGDSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954733 553824898 /nfs/dbraw/zinc/82/48/98/553824898.db2.gz RFSYKWUMXWSXAX-YKGWIAGDSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954735 553824904 /nfs/dbraw/zinc/82/49/04/553824904.db2.gz RFSYKWUMXWSXAX-RCRUUEGKSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954735 553824907 /nfs/dbraw/zinc/82/49/07/553824907.db2.gz RFSYKWUMXWSXAX-RCRUUEGKSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955578 553831611 /nfs/dbraw/zinc/83/16/11/553831611.db2.gz SBDGKARZIVDEJT-RCRUUEGKSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955578 553831612 /nfs/dbraw/zinc/83/16/12/553831612.db2.gz SBDGKARZIVDEJT-RCRUUEGKSA-N 1 2 549.627 5.454 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Br)cc1 ZINC000097966744 553910043 /nfs/dbraw/zinc/91/00/43/553910043.db2.gz IKUGMHWMCTWTHB-AREMUKBSSA-N 1 2 571.512 5.093 50 30 KKEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097966809 553910761 /nfs/dbraw/zinc/91/07/61/553910761.db2.gz RSLWOEQFJHTOBG-SSEXGKCCSA-N 1 2 567.642 5.456 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Br)c1 ZINC000097966875 553911483 /nfs/dbraw/zinc/91/14/83/553911483.db2.gz DXYJHNMWZWDCJK-GDLZYMKVSA-N 1 2 605.529 5.637 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Br)c1 ZINC000097967038 553913055 /nfs/dbraw/zinc/91/30/55/553913055.db2.gz DNBRIAFRHJHESA-SANMLTNESA-N 1 2 571.512 5.093 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)ccc1OCC(C)C ZINC000097967048 553913161 /nfs/dbraw/zinc/91/31/61/553913161.db2.gz LSQRGCCOAXAQCM-AREMUKBSSA-N 1 2 571.512 5.093 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097967135 553914384 /nfs/dbraw/zinc/91/43/84/553914384.db2.gz VHVCWLHRSHYVOP-YTTGMZPUSA-N 1 2 584.713 6.123 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000097967205 553915335 /nfs/dbraw/zinc/91/53/35/553915335.db2.gz PFNXADBMZQSIJS-IPBJYNAHSA-N 1 2 592.733 5.278 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967502 553919285 /nfs/dbraw/zinc/91/92/85/553919285.db2.gz AXXGRNXMMXHESC-LJAQVGFWSA-N 1 2 575.662 5.147 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000097967485 553919404 /nfs/dbraw/zinc/91/94/04/553919404.db2.gz KXYWRFHWXYMQTM-LJAQVGFWSA-N 1 2 553.615 5.153 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000097968991 553935532 /nfs/dbraw/zinc/93/55/32/553935532.db2.gz OLWCYUNKNJKCCZ-YTTGMZPUSA-N 1 2 584.713 6.267 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097970464 553954528 /nfs/dbraw/zinc/95/45/28/553954528.db2.gz BRPKTQXYDFBSKG-YKGWIAGDSA-N 1 2 573.690 5.843 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097970699 553957496 /nfs/dbraw/zinc/95/74/96/553957496.db2.gz WZKVPONGTKWLDM-KCWXNJEJSA-N 1 2 559.663 5.453 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCCC(C)C ZINC000097970975 553959949 /nfs/dbraw/zinc/95/99/49/553959949.db2.gz NTSJVBIVAZSVGP-GTYOFVGBSA-N 1 2 592.733 5.134 50 30 KKEALO Cc1cc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc(-c2cccc(F)c2)[nH+]1 ZINC000035890283 554089908 /nfs/dbraw/zinc/08/99/08/554089908.db2.gz VGZWLGFQEAVMPY-UHFFFAOYSA-N 1 2 512.429 5.591 50 30 KKEALO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n2Cc1cccc(F)c1 ZINC000035912912 554096833 /nfs/dbraw/zinc/09/68/33/554096833.db2.gz KZMMUPFAEKXKMW-UHFFFAOYSA-N 1 2 527.596 5.080 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000098047040 554146042 /nfs/dbraw/zinc/14/60/42/554146042.db2.gz HRMRBOWVMKDRLR-WJOKGBTCSA-N 1 2 570.686 5.877 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000098047035 554146167 /nfs/dbraw/zinc/14/61/67/554146167.db2.gz VMBVRDBVTLOJPT-PMERELPUSA-N 1 2 556.659 5.487 50 30 KKEALO CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(/C=[NH+]/Cc4cccc5ccccc54)c4ccccc4C3c3ccccc32)cc1 ZINC000100039300 554191968 /nfs/dbraw/zinc/19/19/68/554191968.db2.gz GCZGRNHNZZPSJD-VALPWCMGSA-N 1 2 562.669 7.060 50 30 KKEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000100084114 554208176 /nfs/dbraw/zinc/20/81/76/554208176.db2.gz IECQBKJOQHKDIF-HNNXBMFYSA-N 1 2 510.752 5.938 50 30 KKEALO CC[NH+]=C(Nc1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000100092342 554212715 /nfs/dbraw/zinc/21/27/15/554212715.db2.gz WPFSXMZNRBBXEA-MRXNPFEDSA-N 1 2 579.794 5.312 50 30 KKEALO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303423 554213424 /nfs/dbraw/zinc/21/34/24/554213424.db2.gz FVZVICCKVSOIQU-XMMPIXPASA-N 1 2 505.590 5.525 50 30 KKEALO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303423 554213427 /nfs/dbraw/zinc/21/34/27/554213427.db2.gz FVZVICCKVSOIQU-XMMPIXPASA-N 1 2 505.590 5.525 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318647 554725978 /nfs/dbraw/zinc/72/59/78/554725978.db2.gz KVUJWPMSFGUUSH-JWXXLELASA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318647 554725979 /nfs/dbraw/zinc/72/59/79/554725979.db2.gz KVUJWPMSFGUUSH-JWXXLELASA-N 1 2 596.639 5.962 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000101338193 554734609 /nfs/dbraw/zinc/73/46/09/554734609.db2.gz QPFFZELRDXIMIM-PMERELPUSA-N 1 2 574.649 5.022 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101671638 554825156 /nfs/dbraw/zinc/82/51/56/554825156.db2.gz SRHUAMVLRQSDGX-CXNUKBDRSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101671638 554825158 /nfs/dbraw/zinc/82/51/58/554825158.db2.gz SRHUAMVLRQSDGX-CXNUKBDRSA-N 1 2 569.592 5.710 50 30 KKEALO Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)c1C ZINC000101684202 554828883 /nfs/dbraw/zinc/82/88/83/554828883.db2.gz KEOZWBYUBRWNRN-BLCKFSMSSA-N 1 2 511.695 5.253 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102169207 554891269 /nfs/dbraw/zinc/89/12/69/554891269.db2.gz NGPJNRCQLKBSQE-KFLIVHAJSA-N 1 2 584.713 5.966 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000102175482 554892275 /nfs/dbraw/zinc/89/22/75/554892275.db2.gz DQQGLPDWHUBRMO-SZYGQJGOSA-N 1 2 584.713 5.966 50 30 KKEALO O=C(NC1=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)c2ccccc2C1=O)c1cccs1 ZINC000102231859 554900200 /nfs/dbraw/zinc/90/02/00/554900200.db2.gz MJOZGYKOUAYQLU-UHFFFAOYSA-N 1 2 533.653 5.176 50 30 KKEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102493610 554940094 /nfs/dbraw/zinc/94/00/94/554940094.db2.gz LBTYLUQSENKLSP-VEZPTTSMSA-N 1 2 567.642 5.300 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102501792 554943440 /nfs/dbraw/zinc/94/34/40/554943440.db2.gz ZVCMOLSQVBHVHS-MIOXIQPJSA-N 1 2 595.523 6.025 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102532612 554954514 /nfs/dbraw/zinc/95/45/14/554954514.db2.gz YFPJOWOUSOIXAS-YELMDPSYSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102532612 554954517 /nfs/dbraw/zinc/95/45/17/554954517.db2.gz YFPJOWOUSOIXAS-YELMDPSYSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102532619 554954525 /nfs/dbraw/zinc/95/45/25/554954525.db2.gz YFPJOWOUSOIXAS-FCLPXNLHSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102532619 554954528 /nfs/dbraw/zinc/95/45/28/554954528.db2.gz YFPJOWOUSOIXAS-FCLPXNLHSA-N 1 2 549.627 5.298 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102652792 554996870 /nfs/dbraw/zinc/99/68/70/554996870.db2.gz XINQQCBPBZFJNY-VIDUVWHZSA-N 1 2 593.680 5.696 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655446 554998261 /nfs/dbraw/zinc/99/82/61/554998261.db2.gz PZNROVYMGXBGRG-WMRKGWLDSA-N 1 2 529.637 5.288 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655446 554998266 /nfs/dbraw/zinc/99/82/66/554998266.db2.gz PZNROVYMGXBGRG-WMRKGWLDSA-N 1 2 529.637 5.288 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102655706 554998331 /nfs/dbraw/zinc/99/83/31/554998331.db2.gz RWAICWREIPEQFD-TVKWNQJWSA-N 1 2 573.690 5.542 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102656196 554999129 /nfs/dbraw/zinc/99/91/29/554999129.db2.gz WKVNYRAWKOVRQD-TVKWNQJWSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102656196 554999131 /nfs/dbraw/zinc/99/91/31/554999131.db2.gz WKVNYRAWKOVRQD-TVKWNQJWSA-N 1 2 549.627 5.298 50 30 KKEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102794900 555071240 /nfs/dbraw/zinc/07/12/40/555071240.db2.gz DPCJMOPOADEJOS-VWLOTQADSA-N 1 2 564.029 5.495 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000102865284 555094863 /nfs/dbraw/zinc/09/48/63/555094863.db2.gz KPKHVEBCIIGSNJ-CZNAVJSXSA-N 1 2 571.512 5.080 50 30 KKEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102875394 555105418 /nfs/dbraw/zinc/10/54/18/555105418.db2.gz ZPCOWYFGCHHAAP-MIOXIQPJSA-N 1 2 565.626 5.069 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102876840 555106632 /nfs/dbraw/zinc/10/66/32/555106632.db2.gz GZZCUMPRHBXYTR-KFLIVHAJSA-N 1 2 600.712 5.125 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000102876843 555106743 /nfs/dbraw/zinc/10/67/43/555106743.db2.gz GZZCUMPRHBXYTR-SZYGQJGOSA-N 1 2 600.712 5.125 50 30 KKEALO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102890924 555126426 /nfs/dbraw/zinc/12/64/26/555126426.db2.gz CFUJCKNZJDWNJO-WZEFDDPJSA-N 1 2 529.637 5.288 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000102895077 555133420 /nfs/dbraw/zinc/13/34/20/555133420.db2.gz NZYDLQKSNSPOQO-VEZPTTSMSA-N 1 2 550.659 5.349 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000102895077 555133424 /nfs/dbraw/zinc/13/34/24/555133424.db2.gz NZYDLQKSNSPOQO-VEZPTTSMSA-N 1 2 550.659 5.349 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C ZINC000102996170 555195811 /nfs/dbraw/zinc/19/58/11/555195811.db2.gz MVJACUNDDPARPO-ZTOMLWHTSA-N 1 2 513.723 5.645 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C ZINC000102996170 555195813 /nfs/dbraw/zinc/19/58/13/555195813.db2.gz MVJACUNDDPARPO-ZTOMLWHTSA-N 1 2 513.723 5.645 50 30 KKEALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000103113505 555286641 /nfs/dbraw/zinc/28/66/41/555286641.db2.gz DDRLUGCGQKRIDJ-AREMUKBSSA-N 1 2 613.599 6.247 50 30 KKEALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000103113505 555286644 /nfs/dbraw/zinc/28/66/44/555286644.db2.gz DDRLUGCGQKRIDJ-AREMUKBSSA-N 1 2 613.599 6.247 50 30 KKEALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5C#N)CC4)n3c2)c1 ZINC000103385092 555373727 /nfs/dbraw/zinc/37/37/27/555373727.db2.gz YAZFNONBVFFKPO-UHFFFAOYSA-N 1 2 582.129 6.008 50 30 KKEALO COc1ccc(C2=C(/C=[NH+]\CCc3c[nH]c4ccccc34)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000103955860 571370436 /nfs/dbraw/zinc/37/04/36/571370436.db2.gz CCUNELBHYTXERR-PCPFLGPMSA-N 1 2 528.652 7.743 50 30 KKEALO O=C1c2ccccc2C(=O)C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=C1NS(=O)(=O)c1ccc(Br)cc1 ZINC000150458463 571505490 /nfs/dbraw/zinc/50/54/90/571505490.db2.gz PDSOZGOSJJPBLI-UHFFFAOYSA-N 1 2 642.575 5.425 50 30 KKEALO CCCCCCCCCC(=O)OCC[NH+]1CCN(C(=O)CCCOc2ccc3oc(=O)cc(C)c3c2)CC1 ZINC000198709462 571568681 /nfs/dbraw/zinc/56/86/81/571568681.db2.gz RQHQHOFZRZJSNA-UHFFFAOYSA-N 1 2 528.690 5.089 50 30 KKEALO CCc1c2[nH]c(c1CC)C=CC1=[NH+]C(=C=C=C=C=c3[nH]c(c(CC)c3CC)=CC=C3N=C(C#CC#C2)C(CC)=C3CC)C(CC)=C1CC ZINC000367811017 572155422 /nfs/dbraw/zinc/15/54/22/572155422.db2.gz HRNHDEUQIFYLJO-UHFFFAOYSA-N 1 2 630.880 8.210 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000247909007 572249308 /nfs/dbraw/zinc/24/93/08/572249308.db2.gz JJWNXUCDOBOYGK-LBTFLBGMSA-N 1 2 612.682 6.250 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000247909007 572249311 /nfs/dbraw/zinc/24/93/11/572249311.db2.gz JJWNXUCDOBOYGK-LBTFLBGMSA-N 1 2 612.682 6.250 50 30 KKEALO N#Cc1c2c(sc1N=Cc1cc(Br)cc(Br)c1O)C[N@H+](Cc1ccccc1)CC2 ZINC000252626050 572270563 /nfs/dbraw/zinc/27/05/63/572270563.db2.gz QVBRHRLFFRLVFW-UHFFFAOYSA-N 1 2 531.273 6.159 50 30 KKEALO N#Cc1c2c(sc1N=Cc1cc(Br)cc(Br)c1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000252626050 572270565 /nfs/dbraw/zinc/27/05/65/572270565.db2.gz QVBRHRLFFRLVFW-UHFFFAOYSA-N 1 2 531.273 6.159 50 30 KKEALO CCCCCCCCCCCCCCCCCCCCCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1 ZINC000514285454 1069726335 /nfs/dbraw/zinc/72/63/35/1069726335.db2.gz GDQPMVOXJPWIKQ-UHFFFAOYSA-N 1 2 505.831 10.699 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292094 1070955933 /nfs/dbraw/zinc/95/59/33/1070955933.db2.gz VMAJAJGGLRIGEJ-KCQQKVKYSA-N 1 2 553.618 5.628 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292094 1070955939 /nfs/dbraw/zinc/95/59/39/1070955939.db2.gz VMAJAJGGLRIGEJ-KCQQKVKYSA-N 1 2 553.618 5.628 50 30 KKEALO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH]c[nH+]3)c2=O)cc1 ZINC000604404013 1071268608 /nfs/dbraw/zinc/26/86/08/1071268608.db2.gz IAMJDHHUPNTAFI-RUZDIDTESA-N 1 2 509.647 5.262 50 30 KKEALO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH+]c[nH]3)c2=O)cc1 ZINC000604404013 1071268622 /nfs/dbraw/zinc/26/86/22/1071268622.db2.gz IAMJDHHUPNTAFI-RUZDIDTESA-N 1 2 509.647 5.262 50 30 KKEALO CC(=Nn1c(-c2ccc(C3CCCCC3)cc2)csc1=NCCc1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000886017607 1071315918 /nfs/dbraw/zinc/31/59/18/1071315918.db2.gz JOANCTWOHDPOCE-UHFFFAOYSA-N 1 2 545.756 7.866 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000001477078 551681293 /nfs/dbraw/zinc/68/12/93/551681293.db2.gz QOCCXORTOXDSBK-GDLZYMKVSA-N 1 2 542.632 5.097 50 30 KKEALO CC(C)(C)c1cc(/C(Nc2ccc(Br)cc2)=[NH+]/c2ccc(Br)cc2)cc(C(C)(C)C)c1O ZINC000002066502 551745523 /nfs/dbraw/zinc/74/55/23/551745523.db2.gz AYHONTQKHFKSHE-UHFFFAOYSA-N 1 2 558.358 8.703 50 30 KKEALO COc1cc(Br)c(Br)c(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@@H+](C)C3)c1O ZINC000002743044 552172262 /nfs/dbraw/zinc/17/22/62/552172262.db2.gz DNWFVWAQTZFNJE-PGGKNCGUSA-N 1 2 560.308 5.681 50 30 KKEALO COc1cc(Br)c(Br)c(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@H+](C)C3)c1O ZINC000002743044 552172263 /nfs/dbraw/zinc/17/22/63/552172263.db2.gz DNWFVWAQTZFNJE-PGGKNCGUSA-N 1 2 560.308 5.681 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008441301 553040442 /nfs/dbraw/zinc/04/04/42/553040442.db2.gz SVZAMDFYFCELQJ-HHHXNRCGSA-N 1 2 513.594 5.867 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008836072 553162907 /nfs/dbraw/zinc/16/29/07/553162907.db2.gz PZTHWWNFOCMJKQ-AREMUKBSSA-N 1 2 527.061 5.128 50 30 KKEALO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009358980 553247963 /nfs/dbraw/zinc/24/79/63/553247963.db2.gz PCZGTWUTYXNQRJ-HRFSGMKKSA-N 1 2 515.610 5.054 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)o1 ZINC000009507983 553275927 /nfs/dbraw/zinc/27/59/27/553275927.db2.gz LVMAHLDXUSOTKY-HHHXNRCGSA-N 1 2 511.578 5.341 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000009994298 553324682 /nfs/dbraw/zinc/32/46/82/553324682.db2.gz KVIZZCAOKQSNHJ-MUUNZHRXSA-N 1 2 520.670 5.208 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(O)cc3)cc2)c1 ZINC000095346106 553700672 /nfs/dbraw/zinc/70/06/72/553700672.db2.gz BOSGKGFRNXTWMA-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(O)cc3)cc2)c1 ZINC000095346106 553700675 /nfs/dbraw/zinc/70/06/75/553700675.db2.gz BOSGKGFRNXTWMA-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(O)cc3)cc2)c1 ZINC000095346105 553700696 /nfs/dbraw/zinc/70/06/96/553700696.db2.gz BOSGKGFRNXTWMA-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(O)cc3)cc2)c1 ZINC000095346105 553700698 /nfs/dbraw/zinc/70/06/98/553700698.db2.gz BOSGKGFRNXTWMA-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080629 553788377 /nfs/dbraw/zinc/78/83/77/553788377.db2.gz NCSDADLZUZEZET-XMMPIXPASA-N 1 2 529.475 5.466 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000025149722 553796098 /nfs/dbraw/zinc/79/60/98/553796098.db2.gz BFANZKIAJBRRBQ-HHHXNRCGSA-N 1 2 511.647 5.497 50 30 KKEALO CCCCCCCCCn1c(CCCc2[nH+]c3ccccc3n2CCCCCCCCC)nc2ccccc21 ZINC000097949768 553803093 /nfs/dbraw/zinc/80/30/93/553803093.db2.gz SERQHVHIQMSAEP-UHFFFAOYSA-N 1 2 528.829 10.063 50 30 KKEALO C=CCc1cccc(CNc2[nH+]c3ccccc3n2CCCCCCCCCCCCCCCC)c1O ZINC000097952609 553817139 /nfs/dbraw/zinc/81/71/39/553817139.db2.gz WPOVDRAKRJHIIH-UHFFFAOYSA-N 1 2 503.775 9.564 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954736 553824965 /nfs/dbraw/zinc/82/49/65/553824965.db2.gz RFSYKWUMXWSXAX-CHJDUVSTSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000097954736 553824967 /nfs/dbraw/zinc/82/49/67/553824967.db2.gz RFSYKWUMXWSXAX-CHJDUVSTSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955576 553831482 /nfs/dbraw/zinc/83/14/82/553831482.db2.gz SBDGKARZIVDEJT-YKGWIAGDSA-N 1 2 549.627 5.454 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955576 553831484 /nfs/dbraw/zinc/83/14/84/553831484.db2.gz SBDGKARZIVDEJT-YKGWIAGDSA-N 1 2 549.627 5.454 50 30 KKEALO C[NH+](C)c1ccc(-n2cccc2/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000097960108 553868298 /nfs/dbraw/zinc/86/82/98/553868298.db2.gz GTWMKAOFRWTWTP-LZWJFYTLSA-N 1 2 531.685 6.871 50 30 KKEALO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097966808 553910410 /nfs/dbraw/zinc/91/04/10/553910410.db2.gz RSLWOEQFJHTOBG-PMERELPUSA-N 1 2 567.642 5.456 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000097966930 553911952 /nfs/dbraw/zinc/91/19/52/553911952.db2.gz PCVRJMHWZSIMSM-YTTGMZPUSA-N 1 2 584.713 6.123 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000097967486 553919416 /nfs/dbraw/zinc/91/94/16/553919416.db2.gz KXYWRFHWXYMQTM-GDLZYMKVSA-N 1 2 553.615 5.153 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097969119 553936644 /nfs/dbraw/zinc/93/66/44/553936644.db2.gz NNTGAVYNNWRASO-HKBQPEDESA-N 1 2 570.686 5.273 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000097969455 553941233 /nfs/dbraw/zinc/94/12/33/553941233.db2.gz LCAIELLCNRGPCV-YTTGMZPUSA-N 1 2 600.712 5.282 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000097969499 553941459 /nfs/dbraw/zinc/94/14/59/553941459.db2.gz GECWUNJCDDKVLX-YTTGMZPUSA-N 1 2 584.713 6.267 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000097969502 553941481 /nfs/dbraw/zinc/94/14/81/553941481.db2.gz CEQQSJHFERKWOX-GDLZYMKVSA-N 1 2 561.078 5.528 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000097970589 553956273 /nfs/dbraw/zinc/95/62/73/553956273.db2.gz KLYMJXQPSOWZDL-SSEXGKCCSA-N 1 2 550.659 5.505 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000097970589 553956277 /nfs/dbraw/zinc/95/62/77/553956277.db2.gz KLYMJXQPSOWZDL-SSEXGKCCSA-N 1 2 550.659 5.505 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000097970588 553956410 /nfs/dbraw/zinc/95/64/10/553956410.db2.gz KLYMJXQPSOWZDL-PMERELPUSA-N 1 2 550.659 5.505 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000097970588 553956414 /nfs/dbraw/zinc/95/64/14/553956414.db2.gz KLYMJXQPSOWZDL-PMERELPUSA-N 1 2 550.659 5.505 50 30 KKEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097970903 553959162 /nfs/dbraw/zinc/95/91/62/553959162.db2.gz FWCQZYLNNMXWRI-WJOKGBTCSA-N 1 2 554.687 5.437 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000097970919 553959599 /nfs/dbraw/zinc/95/95/99/553959599.db2.gz WBRYZUKEBRXREE-LJAQVGFWSA-N 1 2 595.523 6.181 50 30 KKEALO COc1cc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)ccc1OCC(=O)Nc1ccccc1Cl ZINC000097981445 553994061 /nfs/dbraw/zinc/99/40/61/553994061.db2.gz TUTLYYFDBFPLAX-NTUHNPAUSA-N 1 2 536.053 5.976 50 30 KKEALO Cc1[nH+]c(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1C(C)C ZINC000098021370 554118387 /nfs/dbraw/zinc/11/83/87/554118387.db2.gz COKVVMQGBFQMIN-UHFFFAOYSA-N 1 2 604.517 7.594 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Br)cc3)cc2)c1 ZINC000098046684 554142428 /nfs/dbraw/zinc/14/24/28/554142428.db2.gz KQUFFLOGBYZGIO-NDEPHWFRSA-N 1 2 586.486 6.202 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Br)cc3)cc2)c1 ZINC000098046684 554142430 /nfs/dbraw/zinc/14/24/30/554142430.db2.gz KQUFFLOGBYZGIO-NDEPHWFRSA-N 1 2 586.486 6.202 50 30 KKEALO CCCCCCCC[NH+](CCCCCCCC)c1ccc(/C=C/c2ccc(C(=O)C(F)(F)F)cc2)cc1 ZINC000100052864 554195177 /nfs/dbraw/zinc/19/51/77/554195177.db2.gz LQCOAQAROPQVJL-FOCLMDBBSA-N 1 2 515.704 10.129 50 30 KKEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000100062846 554199258 /nfs/dbraw/zinc/19/92/58/554199258.db2.gz RYBMUGQHSWXDQW-QHCPKHFHSA-N 1 2 538.467 5.343 50 30 KKEALO COc1ccccc1N1C(=O)C[C@@H](SC(Nc2ccc(OC(F)(F)F)cc2)=[NH+]Cc2ccccc2)C1=O ZINC000100090223 554210677 /nfs/dbraw/zinc/21/06/77/554210677.db2.gz IYWNCVROLBTBMM-JOCHJYFZSA-N 1 2 529.540 5.436 50 30 KKEALO O=C1C[C@@H](SC(Nc2ccc(OC(F)(F)Cl)cc2)=[NH+]Cc2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000100091762 554212285 /nfs/dbraw/zinc/21/22/85/554212285.db2.gz GKGQUALCWFFNKH-OAQYLSRUSA-N 1 2 584.859 7.004 50 30 KKEALO C=CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302526 554212396 /nfs/dbraw/zinc/21/23/96/554212396.db2.gz FYQXAYOJGYBSQP-XMMPIXPASA-N 1 2 503.599 5.140 50 30 KKEALO C=CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302526 554212393 /nfs/dbraw/zinc/21/23/93/554212393.db2.gz FYQXAYOJGYBSQP-XMMPIXPASA-N 1 2 503.599 5.140 50 30 KKEALO CCCCCCC[NH+]=C(Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000100092332 554212579 /nfs/dbraw/zinc/21/25/79/554212579.db2.gz SVDFXGYCKITSEW-JOCHJYFZSA-N 1 2 554.059 6.667 50 30 KKEALO CCOc1ccc(CC(N)=[NH+]OC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)cc1OCC ZINC000100131747 554226164 /nfs/dbraw/zinc/22/61/64/554226164.db2.gz FHOAITBTXSEEDO-UHFFFAOYSA-N 1 2 576.321 5.873 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000053307140 554334625 /nfs/dbraw/zinc/33/46/25/554334625.db2.gz ITBGOPCBUUUPPR-AREMUKBSSA-N 1 2 549.465 5.476 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000100672409 554442023 /nfs/dbraw/zinc/44/20/23/554442023.db2.gz SBIRVLAWUDOJPJ-WJOKGBTCSA-N 1 2 568.670 5.653 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2n(C[C@H](O)COc2ccccc2)c1=[NH2+] ZINC000100701171 554451700 /nfs/dbraw/zinc/45/17/00/554451700.db2.gz DLMMJRWNJITSNT-NDEPHWFRSA-N 1 2 507.763 7.843 50 30 KKEALO CC1(C)CC(=O)C(C(c2[nH+]c(-c3ccc(Cl)cc3)n3ccccc23)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100835006 554483445 /nfs/dbraw/zinc/48/34/45/554483445.db2.gz CHSBMKIBBGMPFC-AREMUKBSSA-N 1 2 519.041 6.514 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318608 554725780 /nfs/dbraw/zinc/72/57/80/554725780.db2.gz ZSWWIYGNKMRIHO-UOWMXVQPSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318608 554725783 /nfs/dbraw/zinc/72/57/83/554725783.db2.gz ZSWWIYGNKMRIHO-UOWMXVQPSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318668 554725932 /nfs/dbraw/zinc/72/59/32/554725932.db2.gz QUHHVEIWASLWJA-UOWMXVQPSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318668 554725935 /nfs/dbraw/zinc/72/59/35/554725935.db2.gz QUHHVEIWASLWJA-UOWMXVQPSA-N 1 2 597.627 6.141 50 30 KKEALO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101422949 554767702 /nfs/dbraw/zinc/76/77/02/554767702.db2.gz GXQBIAHYKWFBGO-UHFFFAOYSA-N 1 2 528.996 5.497 50 30 KKEALO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5C#N)CC4)n3c2)cc1 ZINC000101620165 554808830 /nfs/dbraw/zinc/80/88/30/554808830.db2.gz XQLVPFJBVJPAER-UHFFFAOYSA-N 1 2 575.694 5.249 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000102377668 554918223 /nfs/dbraw/zinc/91/82/23/554918223.db2.gz BGKXHIJNDOOSLW-NPJIAGGLSA-N 1 2 547.479 5.233 50 30 KKEALO CCOc1cc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)cc(Br)c1OC(C)C ZINC000102452700 554933220 /nfs/dbraw/zinc/93/32/20/554933220.db2.gz XLDZXBILRLZLBC-AREMUKBSSA-N 1 2 546.465 7.265 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102491408 554939354 /nfs/dbraw/zinc/93/93/54/554939354.db2.gz PDJFTSHUCOSDGS-NPJIAGGLSA-N 1 2 508.018 5.571 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102491408 554939357 /nfs/dbraw/zinc/93/93/57/554939357.db2.gz PDJFTSHUCOSDGS-NPJIAGGLSA-N 1 2 508.018 5.571 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccs3)cc2)c1 ZINC000102693339 555009178 /nfs/dbraw/zinc/00/91/78/555009178.db2.gz XPTORNUFISDIEU-CJJGVWJISA-N 1 2 513.619 5.344 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3F)cc2)c1 ZINC000102698467 555012176 /nfs/dbraw/zinc/01/21/76/555012176.db2.gz GTQTYBSQQSIGNM-DFXXOVSGSA-N 1 2 525.580 5.422 50 30 KKEALO N#Cc1cccc(S(=O)(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102794905 555071221 /nfs/dbraw/zinc/07/12/21/555071221.db2.gz DTEWHCSTWQVEHD-AREMUKBSSA-N 1 2 564.029 5.495 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102860500 555090545 /nfs/dbraw/zinc/09/05/45/555090545.db2.gz UHLJKHLCDYEBOF-HOGKFDNTSA-N 1 2 500.382 5.101 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102860500 555090546 /nfs/dbraw/zinc/09/05/46/555090546.db2.gz UHLJKHLCDYEBOF-HOGKFDNTSA-N 1 2 500.382 5.101 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000102862998 555092974 /nfs/dbraw/zinc/09/29/74/555092974.db2.gz JXSWATBLUHLBDL-HOGKFDNTSA-N 1 2 544.833 5.210 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000102862998 555092976 /nfs/dbraw/zinc/09/29/76/555092976.db2.gz JXSWATBLUHLBDL-HOGKFDNTSA-N 1 2 544.833 5.210 50 30 KKEALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000102885769 555116156 /nfs/dbraw/zinc/11/61/56/555116156.db2.gz XAAHMJFNHFNGNH-DICHSLLOSA-N 1 2 538.692 5.028 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102893491 555131047 /nfs/dbraw/zinc/13/10/47/555131047.db2.gz XRBQOEPPYRKIIV-TVKWNQJWSA-N 1 2 573.690 5.686 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102899308 555138900 /nfs/dbraw/zinc/13/89/00/555138900.db2.gz MFWFIHNKYWZJBQ-MNOIWJKESA-N 1 2 559.663 5.296 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102926645 555151146 /nfs/dbraw/zinc/15/11/46/555151146.db2.gz HRKRZZSUBZGERU-WGGXKBPPSA-N 1 2 595.523 6.025 50 30 KKEALO CCCCCCCCc1ccc(C(=O)N2CCC[N@H+](Cc3cc(=O)c(OCc4cccc(OC)c4)co3)CC2)cc1 ZINC000103025487 555215641 /nfs/dbraw/zinc/21/56/41/555215641.db2.gz VNNKYJMGSGGOLO-UHFFFAOYSA-N 1 2 560.735 6.479 50 30 KKEALO CCCCCCCCc1ccc(C(=O)N2CCC[N@@H+](Cc3cc(=O)c(OCc4cccc(OC)c4)co3)CC2)cc1 ZINC000103025487 555215645 /nfs/dbraw/zinc/21/56/45/555215645.db2.gz VNNKYJMGSGGOLO-UHFFFAOYSA-N 1 2 560.735 6.479 50 30 KKEALO N#Cc1cccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000103030504 555218592 /nfs/dbraw/zinc/21/85/92/555218592.db2.gz SITRLGHTRFNHQE-AREMUKBSSA-N 1 2 527.974 5.946 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103104161 555281632 /nfs/dbraw/zinc/28/16/32/555281632.db2.gz QPLCCAWYRDMBHC-GDLZYMKVSA-N 1 2 563.529 6.181 50 30 KKEALO CCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccccc2)C1=O ZINC000103120251 555290082 /nfs/dbraw/zinc/29/00/82/555290082.db2.gz JYRMHZPKOMGANR-UHFFFAOYSA-O 1 2 534.423 5.375 50 30 KKEALO COc1ccc(N2C(=O)C(c3c(C(C)C)[nH]n(-c4ccc(Cl)c(Cl)c4)c3=O)=C([n+]3ccccc3)C2=O)cc1 ZINC000103129959 555298685 /nfs/dbraw/zinc/29/86/85/555298685.db2.gz JRVXERJEPGYRLN-UHFFFAOYSA-O 1 2 550.422 5.246 50 30 KKEALO Cc1[nH+]c(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1C ZINC000103192433 555333898 /nfs/dbraw/zinc/33/38/98/555333898.db2.gz KMNBKOLHTXZPAC-UHFFFAOYSA-N 1 2 576.463 6.779 50 30 KKEALO CC1(C)O[C@@H]2C[C@@](OCc3cccc(C(F)(F)F)c3)(C(=O)NCCCn3cc[nH+]c3)C[C@@H](OCc3ccccc3C#N)[C@@H]2O1 ZINC000103360441 555364960 /nfs/dbraw/zinc/36/49/60/555364960.db2.gz XUIUVWSCQWBWBW-FATKCUQPSA-N 1 2 612.649 5.135 50 30 KKEALO Cc1nc(N2CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000103437002 555418616 /nfs/dbraw/zinc/41/86/16/555418616.db2.gz UOFQBNRXINKISE-UHFFFAOYSA-N 1 2 554.510 6.213 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103532282 555432528 /nfs/dbraw/zinc/43/25/28/555432528.db2.gz SBSWJWUNUHQIFJ-KCQQKVKYSA-N 1 2 620.492 6.877 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103532282 555432533 /nfs/dbraw/zinc/43/25/33/555432533.db2.gz SBSWJWUNUHQIFJ-KCQQKVKYSA-N 1 2 620.492 6.877 50 30 KKEALO COc1ccc(NC(=[NH+]CCc2ccc(OC)c(OC)c2)S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000103694538 555463549 /nfs/dbraw/zinc/46/35/49/555463549.db2.gz SBRXGUOOCMHBLB-VWLOTQADSA-N 1 2 554.068 5.251 50 30 KKEALO COc1cccc(C=CC(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)c1 ZINC000113563334 571440636 /nfs/dbraw/zinc/44/06/36/571440636.db2.gz UVEOANDNXIOWLA-BVEXFFHSSA-N 1 2 585.751 5.059 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229603766 572155739 /nfs/dbraw/zinc/15/57/39/572155739.db2.gz AQZJVQCZOOMNBR-RPWYQEBTSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229603766 572155742 /nfs/dbraw/zinc/15/57/42/572155742.db2.gz AQZJVQCZOOMNBR-RPWYQEBTSA-N 1 2 596.639 5.962 50 30 KKEALO Cc1cccc(N2CC[N@@H+](CN3C(=O)/C(=N\NC(=S)Nc4cccc(Cl)c4C)c4ccccc43)C[C@H]2C)c1 ZINC000230082359 572182941 /nfs/dbraw/zinc/18/29/41/572182941.db2.gz DUJSVMPFOGZJDU-JPRQMZDISA-N 1 2 547.128 5.162 50 30 KKEALO Cc1cccc(N2CC[N@H+](CN3C(=O)/C(=N\NC(=S)Nc4cccc(Cl)c4C)c4ccccc43)C[C@H]2C)c1 ZINC000230082359 572182945 /nfs/dbraw/zinc/18/29/45/572182945.db2.gz DUJSVMPFOGZJDU-JPRQMZDISA-N 1 2 547.128 5.162 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253376986 572282431 /nfs/dbraw/zinc/28/24/31/572282431.db2.gz VQEHAOYSKJJRBZ-HXLKRRFRSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253376986 572282432 /nfs/dbraw/zinc/28/24/32/572282432.db2.gz VQEHAOYSKJJRBZ-HXLKRRFRSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253377353 572282460 /nfs/dbraw/zinc/28/24/60/572282460.db2.gz WUPCBLURMQWBCY-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253377353 572282461 /nfs/dbraw/zinc/28/24/61/572282461.db2.gz WUPCBLURMQWBCY-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000253388497 572282950 /nfs/dbraw/zinc/28/29/50/572282950.db2.gz YZTXXSCFLBMQBH-WOTAFULESA-N 1 2 806.954 5.365 50 30 KKEALO CCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O ZINC000253501998 572295273 /nfs/dbraw/zinc/29/52/73/572295273.db2.gz UBZJGEIINGIMGY-OYQRSSJASA-N 1 2 543.789 5.911 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292106 1070955708 /nfs/dbraw/zinc/95/57/08/1070955708.db2.gz VMAJAJGGLRIGEJ-CXNUKBDRSA-N 1 2 553.618 5.628 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292106 1070955715 /nfs/dbraw/zinc/95/57/15/1070955715.db2.gz VMAJAJGGLRIGEJ-CXNUKBDRSA-N 1 2 553.618 5.628 50 30 KKEALO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH]c[nH+]3)c2=O)cc1 ZINC000604404014 1071268481 /nfs/dbraw/zinc/26/84/81/1071268481.db2.gz IAMJDHHUPNTAFI-VWLOTQADSA-N 1 2 509.647 5.262 50 30 KKEALO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH+]c[nH]3)c2=O)cc1 ZINC000604404014 1071268491 /nfs/dbraw/zinc/26/84/91/1071268491.db2.gz IAMJDHHUPNTAFI-VWLOTQADSA-N 1 2 509.647 5.262 50 30 KKEALO CCOC(=O)N1CCN(/C(=[NH+]/c2sc(-c3ccccc3)nc2-c2ccccc2)c2ccc(C)cc2)CC1 ZINC000585152307 1071296357 /nfs/dbraw/zinc/29/63/57/1071296357.db2.gz NDILUWRSFRNAEF-QVAGMWBUSA-N 1 2 510.663 6.638 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000001449446 551674946 /nfs/dbraw/zinc/67/49/46/551674946.db2.gz ODSXENMGYSKLGG-QFIPXVFZSA-N 1 2 544.833 5.366 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000001449446 551674948 /nfs/dbraw/zinc/67/49/48/551674948.db2.gz ODSXENMGYSKLGG-QFIPXVFZSA-N 1 2 544.833 5.366 50 30 KKEALO CCOc1ccc(C2=C(/C=[NH+]/CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3C)c3ccccc3O2)cc1 ZINC000001822313 551708925 /nfs/dbraw/zinc/70/89/25/551708925.db2.gz GPYAWOAEVUANDS-LSVGHWCNSA-N 1 2 512.653 8.124 50 30 KKEALO CCOc1ccc(C2=C(/C=[NH+]/CCc3ccc(OC)c(OC)c3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1 ZINC000002296550 552089485 /nfs/dbraw/zinc/08/94/85/552089485.db2.gz CCEPQNDYEJCKQC-LSVGHWCNSA-N 1 2 533.668 7.660 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008433427 553028850 /nfs/dbraw/zinc/02/88/50/553028850.db2.gz XUOOPKKUYXYYJF-MUUNZHRXSA-N 1 2 532.681 5.158 50 30 KKEALO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008694678 553120417 /nfs/dbraw/zinc/12/04/17/553120417.db2.gz HBSXFQWKCPFFOI-FSIULUKDSA-N 1 2 520.041 6.073 50 30 KKEALO CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000008816827 553152046 /nfs/dbraw/zinc/15/20/46/553152046.db2.gz KQEIQBAZGKNQKI-HSZRJFAPSA-N 1 2 515.448 5.076 50 30 KKEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008892719 553176846 /nfs/dbraw/zinc/17/68/46/553176846.db2.gz MRASOZFGYHVTLC-SANMLTNESA-N 1 2 503.599 5.126 50 30 KKEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008892719 553176850 /nfs/dbraw/zinc/17/68/50/553176850.db2.gz MRASOZFGYHVTLC-SANMLTNESA-N 1 2 503.599 5.126 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008892814 553177019 /nfs/dbraw/zinc/17/70/19/553177019.db2.gz PZTHWWNFOCMJKQ-SANMLTNESA-N 1 2 527.061 5.128 50 30 KKEALO COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(OC)ccc3NC(C)(C)/C2=[NH+]\Cc2ccccc2)S1 ZINC000008965443 553194995 /nfs/dbraw/zinc/19/49/95/553194995.db2.gz XBUKIXLKQHBSQV-QYQHSDTDSA-N 1 2 510.637 5.247 50 30 KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009209863 553220484 /nfs/dbraw/zinc/22/04/84/553220484.db2.gz QYXJAZRTZNDPFJ-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009209863 553220486 /nfs/dbraw/zinc/22/04/86/553220486.db2.gz QYXJAZRTZNDPFJ-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328396 553242009 /nfs/dbraw/zinc/24/20/09/553242009.db2.gz ONHMBDJMPCJCBB-WNSKOXEYSA-N 1 2 512.393 5.182 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009328396 553242010 /nfs/dbraw/zinc/24/20/10/553242010.db2.gz ONHMBDJMPCJCBB-WNSKOXEYSA-N 1 2 512.393 5.182 50 30 KKEALO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009358977 553247624 /nfs/dbraw/zinc/24/76/24/553247624.db2.gz PCZGTWUTYXNQRJ-NFQMXDRXSA-N 1 2 515.610 5.054 50 30 KKEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009379740 553251293 /nfs/dbraw/zinc/25/12/93/553251293.db2.gz XEBIEVWRYVPJLF-HSZRJFAPSA-N 1 2 508.416 5.438 50 30 KKEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009379740 553251295 /nfs/dbraw/zinc/25/12/95/553251295.db2.gz XEBIEVWRYVPJLF-HSZRJFAPSA-N 1 2 508.416 5.438 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000009463443 553268944 /nfs/dbraw/zinc/26/89/44/553268944.db2.gz PHJKDSHAOSSRPR-MUUNZHRXSA-N 1 2 525.580 5.578 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000009463443 553268946 /nfs/dbraw/zinc/26/89/46/553268946.db2.gz PHJKDSHAOSSRPR-MUUNZHRXSA-N 1 2 525.580 5.578 50 30 KKEALO C(=N/CCOCCOCC/[NH+]=C/c1c2ccccc2cc2ccccc21)\c1c2ccccc2cc2ccccc21 ZINC000011612334 553339201 /nfs/dbraw/zinc/33/92/01/553339201.db2.gz BBVAKLKKUIUVLI-USKKBRKXSA-N 1 2 524.664 7.871 50 30 KKEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@@H+]2CCCC[C@@H]2c2cccnc2)cc1 ZINC000015079996 553527648 /nfs/dbraw/zinc/52/76/48/553527648.db2.gz DFVFJGJCWKJBRM-LHXZUMEBSA-N 1 2 534.704 6.760 50 30 KKEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@H+]2CCCC[C@@H]2c2cccnc2)cc1 ZINC000015079996 553527650 /nfs/dbraw/zinc/52/76/50/553527650.db2.gz DFVFJGJCWKJBRM-LHXZUMEBSA-N 1 2 534.704 6.760 50 30 KKEALO O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(/C=[NH+]\Cc3cccc4ccccc43)c3ccccc3C2c2ccccc21 ZINC000015133577 553528006 /nfs/dbraw/zinc/52/80/06/553528006.db2.gz LNZXHJMDUKPAMO-RLVRWJDDSA-N 1 2 518.616 6.662 50 30 KKEALO [NH2+]=C(NOC(=O)Nc1ccc(Cl)cc1)c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1 ZINC000095703737 553708948 /nfs/dbraw/zinc/70/89/48/553708948.db2.gz ROKNWWDMEAXTHY-UHFFFAOYSA-N 1 2 517.920 6.413 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023446161 553780219 /nfs/dbraw/zinc/78/02/19/553780219.db2.gz XFCGISJSHVQVTN-HHHXNRCGSA-N 1 2 524.448 5.590 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000097951354 553808524 /nfs/dbraw/zinc/80/85/24/553808524.db2.gz HIFAGJKPOIQFBI-UHFFFAOYSA-N 1 2 532.600 10.142 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)cc2)c1 ZINC000097952569 553816663 /nfs/dbraw/zinc/81/66/63/553816663.db2.gz GKUMZANCHSRNEG-NDEPHWFRSA-N 1 2 542.035 6.093 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)cc2)c1 ZINC000097952569 553816664 /nfs/dbraw/zinc/81/66/64/553816664.db2.gz GKUMZANCHSRNEG-NDEPHWFRSA-N 1 2 542.035 6.093 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCCO2 ZINC000097953084 553819069 /nfs/dbraw/zinc/81/90/69/553819069.db2.gz IWSQASPYXLLBFE-MUUNZHRXSA-N 1 2 537.572 5.115 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097955707 553833150 /nfs/dbraw/zinc/83/31/50/553833150.db2.gz FZJADHXKGAOPQK-PIIWDFAUSA-N 1 2 545.636 5.063 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097967470 553918881 /nfs/dbraw/zinc/91/88/81/553918881.db2.gz NMQJZRQLTASKJQ-UDNBHOFDSA-N 1 2 593.680 5.853 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000097969420 553940845 /nfs/dbraw/zinc/94/08/45/553940845.db2.gz SSPIQSUCYRNZMY-GDLZYMKVSA-N 1 2 548.724 5.772 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000097969409 553940850 /nfs/dbraw/zinc/94/08/50/553940850.db2.gz OFLQSTAUQGPUAC-AREMUKBSSA-N 1 2 561.506 5.781 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000097969442 553941161 /nfs/dbraw/zinc/94/11/61/553941161.db2.gz KMHRSFJYRZWPMB-LJAQVGFWSA-N 1 2 542.632 5.097 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000097969500 553941637 /nfs/dbraw/zinc/94/16/37/553941637.db2.gz GECWUNJCDDKVLX-JGCGQSQUSA-N 1 2 584.713 6.267 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097970230 553951210 /nfs/dbraw/zinc/95/12/10/553951210.db2.gz LTNACNCZOCISHR-WJOKGBTCSA-N 1 2 595.652 5.301 50 30 KKEALO CCCCCCCCOc1ccc([C@@H](CC(=O)N2CC[NH+](C)CC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000097972102 553965972 /nfs/dbraw/zinc/96/59/72/553965972.db2.gz WJWXFUULJQRTHL-GDLZYMKVSA-N 1 2 612.767 6.907 50 30 biogenic KKEALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(CC#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915614 554029923 /nfs/dbraw/zinc/02/99/23/554029923.db2.gz ASFIUMJQZLBETJ-NDEPHWFRSA-N 1 2 519.045 5.522 50 30 KKEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccc(Cl)c(Cl)c3)oc21 ZINC000098046628 554141663 /nfs/dbraw/zinc/14/16/63/554141663.db2.gz UTOAOKOSBDWUFK-QHCPKHFHSA-N 1 2 545.419 5.049 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Br)c3)cc2)c1 ZINC000098046675 554142280 /nfs/dbraw/zinc/14/22/80/554142280.db2.gz HMIJEMRUCHMAQH-MUUNZHRXSA-N 1 2 586.486 6.202 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Br)c3)cc2)c1 ZINC000098046675 554142283 /nfs/dbraw/zinc/14/22/83/554142283.db2.gz HMIJEMRUCHMAQH-MUUNZHRXSA-N 1 2 586.486 6.202 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098046667 554142309 /nfs/dbraw/zinc/14/23/09/554142309.db2.gz NDZRBTZSUMVPGL-SSEXGKCCSA-N 1 2 540.660 5.183 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000098047041 554146186 /nfs/dbraw/zinc/14/61/86/554146186.db2.gz HRMRBOWVMKDRLR-HKBQPEDESA-N 1 2 570.686 5.877 50 30 KKEALO O=C(C1=C(O)C(=O)N(C[C@@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000098048184 554160199 /nfs/dbraw/zinc/16/01/99/554160199.db2.gz PRYWGYKBWHPMHY-AHKZPQOWSA-N 1 2 553.461 6.938 50 30 KKEALO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304410 554214258 /nfs/dbraw/zinc/21/42/58/554214258.db2.gz WFYPVULOLFNFKO-DEOSSOPVSA-N 1 2 503.599 5.140 50 30 KKEALO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304410 554214253 /nfs/dbraw/zinc/21/42/53/554214253.db2.gz WFYPVULOLFNFKO-DEOSSOPVSA-N 1 2 503.599 5.140 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000053307142 554334839 /nfs/dbraw/zinc/33/48/39/554334839.db2.gz ITBGOPCBUUUPPR-SANMLTNESA-N 1 2 549.465 5.476 50 30 KKEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1 ZINC000053307671 554335456 /nfs/dbraw/zinc/33/54/56/554335456.db2.gz GYBOOIGZHWCERQ-FQEVSTJZSA-N 1 2 545.231 5.077 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000053307671 554335458 /nfs/dbraw/zinc/33/54/58/554335458.db2.gz GYBOOIGZHWCERQ-FQEVSTJZSA-N 1 2 545.231 5.077 50 30 KKEALO C[N@@H+]1CCc2c(sc(/N=C\c3cc(Br)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000100771380 554471389 /nfs/dbraw/zinc/47/13/89/554471389.db2.gz ZUKRFAFOYSCTIR-AQHIEDMUSA-N 1 2 530.282 5.673 50 30 KKEALO C[N@H+]1CCc2c(sc(/N=C\c3cc(Br)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000100771380 554471390 /nfs/dbraw/zinc/47/13/90/554471390.db2.gz ZUKRFAFOYSCTIR-AQHIEDMUSA-N 1 2 530.282 5.673 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Br)cc1 ZINC000101072282 554575876 /nfs/dbraw/zinc/57/58/76/554575876.db2.gz CNYHKGPUJBDMPJ-MIOXIQPJSA-N 1 2 605.529 5.481 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Br)cc1 ZINC000101072283 554575985 /nfs/dbraw/zinc/57/59/85/554575985.db2.gz CNYHKGPUJBDMPJ-WGGXKBPPSA-N 1 2 605.529 5.481 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000101101124 554588046 /nfs/dbraw/zinc/58/80/46/554588046.db2.gz HTFHKLCZQXKMMI-MIOXIQPJSA-N 1 2 605.529 5.481 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312860 554720890 /nfs/dbraw/zinc/72/08/90/554720890.db2.gz WUPCBLURMQWBCY-UOWMXVQPSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312860 554720893 /nfs/dbraw/zinc/72/08/93/554720893.db2.gz WUPCBLURMQWBCY-UOWMXVQPSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000101312840 554720920 /nfs/dbraw/zinc/72/09/20/554720920.db2.gz JJWNXUCDOBOYGK-NAPKFFDZSA-N 1 2 612.682 6.250 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000101312840 554720923 /nfs/dbraw/zinc/72/09/23/554720923.db2.gz JJWNXUCDOBOYGK-NAPKFFDZSA-N 1 2 612.682 6.250 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000101313226 554721620 /nfs/dbraw/zinc/72/16/20/554721620.db2.gz NOBDXYGCCIQULC-UMKORLBGSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000101313226 554721623 /nfs/dbraw/zinc/72/16/23/554721623.db2.gz NOBDXYGCCIQULC-UMKORLBGSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318687 554726016 /nfs/dbraw/zinc/72/60/16/554726016.db2.gz ZTORIHGFDGOHMY-HATVSKDLSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318687 554726017 /nfs/dbraw/zinc/72/60/17/554726017.db2.gz ZTORIHGFDGOHMY-HATVSKDLSA-N 1 2 587.075 6.887 50 30 KKEALO CC(C)c1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000101360839 554742487 /nfs/dbraw/zinc/74/24/87/554742487.db2.gz ARECGONBEMMGMP-SSEXGKCCSA-N 1 2 557.094 7.054 50 30 KKEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102503810 554943971 /nfs/dbraw/zinc/94/39/71/554943971.db2.gz JZQXYEVOUFGJNQ-AHPONGEQSA-N 1 2 554.687 5.280 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)cc2)c1 ZINC000102714946 555018283 /nfs/dbraw/zinc/01/82/83/555018283.db2.gz RODRGXROYRSMTK-TXTDGAROSA-N 1 2 542.035 5.936 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)cc2)c1 ZINC000102714946 555018285 /nfs/dbraw/zinc/01/82/85/555018285.db2.gz RODRGXROYRSMTK-TXTDGAROSA-N 1 2 542.035 5.936 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3)cc2)c1 ZINC000102732654 555024111 /nfs/dbraw/zinc/02/41/11/555024111.db2.gz LEFIEPZREBRZGL-DFXXOVSGSA-N 1 2 507.590 5.283 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3)cc2)c1 ZINC000102732654 555024112 /nfs/dbraw/zinc/02/41/12/555024112.db2.gz LEFIEPZREBRZGL-DFXXOVSGSA-N 1 2 507.590 5.283 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102866474 555095765 /nfs/dbraw/zinc/09/57/65/555095765.db2.gz IRFXXINMGHTIPN-YQYJTONYSA-N 1 2 618.730 6.510 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102866592 555096138 /nfs/dbraw/zinc/09/61/38/555096138.db2.gz ISWAJVXYKNACPZ-AHPONGEQSA-N 1 2 570.686 5.117 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102877191 555106543 /nfs/dbraw/zinc/10/65/43/555106543.db2.gz ZMZPCMZZBYMBPS-NXLSWJSLSA-N 1 2 508.018 5.355 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102877191 555106547 /nfs/dbraw/zinc/10/65/47/555106547.db2.gz ZMZPCMZZBYMBPS-NXLSWJSLSA-N 1 2 508.018 5.355 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000102879079 555108145 /nfs/dbraw/zinc/10/81/45/555108145.db2.gz AUDKGVBSVVTTQP-MIOXIQPJSA-N 1 2 561.078 5.371 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102879256 555108461 /nfs/dbraw/zinc/10/84/61/555108461.db2.gz DRXSYDZZWHZNJO-DFXXOVSGSA-N 1 2 533.068 5.991 50 30 KKEALO COc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc1F ZINC000102885758 555116090 /nfs/dbraw/zinc/11/60/90/555116090.db2.gz GZZDEVRCZLKACA-WJOKGBTCSA-N 1 2 542.655 5.022 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102896560 555136666 /nfs/dbraw/zinc/13/66/66/555136666.db2.gz NFRFIHANKJLNQM-VDBNUPDGSA-N 1 2 579.653 5.306 50 30 KKEALO CCCCCCCCCCCCCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1 ZINC000103000766 555200785 /nfs/dbraw/zinc/20/07/85/555200785.db2.gz UCIIOHXKZOXJGB-UHFFFAOYSA-N 1 2 592.743 7.973 50 30 KKEALO CCCCCCCCCCCCCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1 ZINC000103000766 555200787 /nfs/dbraw/zinc/20/07/87/555200787.db2.gz UCIIOHXKZOXJGB-UHFFFAOYSA-N 1 2 592.743 7.973 50 30 KKEALO CCCCCCCOc1ccc(C(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000103016941 555209841 /nfs/dbraw/zinc/20/98/41/555209841.db2.gz FPGXNXORBPMIHG-UHFFFAOYSA-N 1 2 514.710 6.600 50 30 KKEALO CCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2F)C1=O ZINC000103140857 555310484 /nfs/dbraw/zinc/31/04/84/555310484.db2.gz SJLNFQBDTDAVNL-UHFFFAOYSA-O 1 2 538.386 5.206 50 30 KKEALO C[C@H](C#N)c1cccc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)c1 ZINC000103167011 555323341 /nfs/dbraw/zinc/32/33/41/555323341.db2.gz FJYIPDVPNWJIQG-HXUWFJFHSA-N 1 2 545.565 6.007 50 30 KKEALO COc1ccc(C2=C(/C=[NH+]\CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000103955866 571370425 /nfs/dbraw/zinc/37/04/25/571370425.db2.gz CCUNELBHYTXERR-IJVWKXIISA-N 1 2 528.652 7.743 50 30 KKEALO C[C@@H](Cc1ccccc1)n1n[o+]c(NC(=O)Nc2ccc(Br)cc2Br)c1Br ZINC000136224773 571449219 /nfs/dbraw/zinc/44/92/19/571449219.db2.gz ZHZKJGOLLYYBKZ-NSHDSACASA-O 1 2 560.064 5.711 50 30 KKEALO CCOc1ccc(/C=C\C(=O)c2c(-c3ccccc3)nc3n(CC[NH+]4CCOCC4)c4ccccc4n32)cc1 ZINC000334163573 572154965 /nfs/dbraw/zinc/15/49/65/572154965.db2.gz XNDONDXAMIEGLS-VKAVYKQESA-N 1 2 520.633 5.583 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000229611119 572156404 /nfs/dbraw/zinc/15/64/04/572156404.db2.gz VEJSMGTXERMBJZ-CPJIJYJCSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000229611119 572156408 /nfs/dbraw/zinc/15/64/08/572156408.db2.gz VEJSMGTXERMBJZ-CPJIJYJCSA-N 1 2 586.047 6.224 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229633730 572158231 /nfs/dbraw/zinc/15/82/31/572158231.db2.gz QUHHVEIWASLWJA-XMFJDCMESA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229633730 572158237 /nfs/dbraw/zinc/15/82/37/572158237.db2.gz QUHHVEIWASLWJA-XMFJDCMESA-N 1 2 597.627 6.141 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000230009509 572178501 /nfs/dbraw/zinc/17/85/01/572178501.db2.gz GNFYDEMOWDFGEM-XWSGIVAFSA-N 1 2 595.611 5.299 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000230009509 572178505 /nfs/dbraw/zinc/17/85/05/572178505.db2.gz GNFYDEMOWDFGEM-XWSGIVAFSA-N 1 2 595.611 5.299 50 30 KKEALO O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OCC[NH+]3CCOCC3)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)O2 ZINC000245247180 572220448 /nfs/dbraw/zinc/22/04/48/572220448.db2.gz QZZCZVJCDCJUIJ-JEZHSQSHSA-N 1 2 575.705 6.313 50 30 KKEALO COc1c2c(cc3c1[C@@H](C#C[C@@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@H+](C)CC3)OCO2 ZINC000252441248 572260919 /nfs/dbraw/zinc/26/09/19/572260919.db2.gz MCUPXNVFHLLYNR-AWUKEJRRSA-N 1 2 531.693 5.219 50 30 KKEALO COc1c2c(cc3c1[C@@H](C#C[C@@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@@H+](C)CC3)OCO2 ZINC000252441248 572260920 /nfs/dbraw/zinc/26/09/20/572260920.db2.gz MCUPXNVFHLLYNR-AWUKEJRRSA-N 1 2 531.693 5.219 50 30 KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@](O)(C#C[C@H]4c5c(cc6c(c5OC)OCO6)CC[N@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000252695374 572281915 /nfs/dbraw/zinc/28/19/15/572281915.db2.gz ZATVJUKEEGPYDP-GJLUEEPOSA-N 1 2 529.677 5.252 50 30 KKEALO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@](O)(C#C[C@H]4c5c(cc6c(c5OC)OCO6)CC[N@@H+]4C)[C@@]3(C)CC[C@H]21 ZINC000252695374 572281917 /nfs/dbraw/zinc/28/19/17/572281917.db2.gz ZATVJUKEEGPYDP-GJLUEEPOSA-N 1 2 529.677 5.252 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000253487189 572290403 /nfs/dbraw/zinc/29/04/03/572290403.db2.gz GNFYDEMOWDFGEM-CPONHVLOSA-N 1 2 595.611 5.299 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000253487189 572290404 /nfs/dbraw/zinc/29/04/04/572290404.db2.gz GNFYDEMOWDFGEM-CPONHVLOSA-N 1 2 595.611 5.299 50 30 KKEALO CCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000253501994 572295256 /nfs/dbraw/zinc/29/52/56/572295256.db2.gz UBZJGEIINGIMGY-JKHLRNHISA-N 1 2 543.789 5.911 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292031 1070955858 /nfs/dbraw/zinc/95/58/58/1070955858.db2.gz WQOUMRROBOJZLD-HATVSKDLSA-N 1 2 597.627 6.141 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292031 1070955867 /nfs/dbraw/zinc/95/58/67/1070955867.db2.gz WQOUMRROBOJZLD-HATVSKDLSA-N 1 2 597.627 6.141 50 30 KKEALO Cc1cccc2c1NC(=O)C2(c1cnn(C(C)C)c1NC(=NC1CC1)c1ccc(F)cc1)c1cnn(C(C)C)c1NC(=[NH+]C1CC1)c1ccc(F)cc1 ZINC000150414002 1071171234 /nfs/dbraw/zinc/17/12/34/1071171234.db2.gz WKFPVJRFKHGQMA-UHFFFAOYSA-N 1 2 715.853 7.775 50 30 KKEALO CC(=NN1C(=Nc2ccccc2F)SC[C@@]1(O)c1ccc([N+](=O)[O-])cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254745676 1072875501 /nfs/dbraw/zinc/87/55/01/1072875501.db2.gz RMIVWAYINHUQKN-AREMUKBSSA-N 1 2 516.558 5.225 50 30 KKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000000702966 551530221 /nfs/dbraw/zinc/53/02/21/551530221.db2.gz GOOOAZKSVYZKLJ-MUUNZHRXSA-N 1 2 519.557 6.090 50 30 KKEALO COc1ccc(CC/[NH+]=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@@H]2c2ccccc2)cc1OC ZINC000001867836 551718397 /nfs/dbraw/zinc/71/83/97/551718397.db2.gz MPXFFQHBGNEMKE-FGGMNGQOSA-N 1 2 535.640 6.970 50 30 KKEALO COc1ccc(CC/[NH+]=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@H]2c2ccccc2)cc1OC ZINC000001867835 551718417 /nfs/dbraw/zinc/71/84/17/551718417.db2.gz MPXFFQHBGNEMKE-ACNNHMOPSA-N 1 2 535.640 6.970 50 30 KKEALO CCOc1ccc(C2=C(/C=[NH+]/CCc3ccc(OC)c(OC)c3)[C@H](c3ccccc3C)c3ccccc3O2)cc1 ZINC000002296552 552089535 /nfs/dbraw/zinc/08/95/35/552089535.db2.gz CCEPQNDYEJCKQC-OFHHYUCBSA-N 1 2 533.668 7.660 50 30 KKEALO Brc1ccc(/C=C/C=[NH+]/c2ccc3oc(-c4cccc(I)c4)nc3c2)cc1 ZINC000003212389 552305843 /nfs/dbraw/zinc/30/58/43/552305843.db2.gz SNZAMRJUCGZGGZ-JRUCXRJDSA-N 1 2 529.175 7.278 50 30 KKEALO CS(=O)(=O)C1=C(O/C(NC2CCCCC2)=[NH+]/C2CCCCC2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000008426724 553018919 /nfs/dbraw/zinc/01/89/19/553018919.db2.gz VWTMHRWKWQUPRU-AREMUKBSSA-N 1 2 535.710 5.658 50 30 KKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000008441334 553040424 /nfs/dbraw/zinc/04/04/24/553040424.db2.gz IQZANUNCHUPQIW-SSEXGKCCSA-N 1 2 552.627 5.312 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000008566444 553078017 /nfs/dbraw/zinc/07/80/17/553078017.db2.gz XWOBBDBSFGDQLE-PMERELPUSA-N 1 2 563.610 5.886 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(CC)cc2)cc1C ZINC000009019244 553200973 /nfs/dbraw/zinc/20/09/73/553200973.db2.gz YMJNLLRXTZBXHH-NDEPHWFRSA-N 1 2 520.670 5.037 50 30 KKEALO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009358968 553247674 /nfs/dbraw/zinc/24/76/74/553247674.db2.gz PCZGTWUTYXNQRJ-CCLHPLFOSA-N 1 2 515.610 5.054 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994467 553324853 /nfs/dbraw/zinc/32/48/53/553324853.db2.gz ZZJWAEKOFPZIFP-MUUNZHRXSA-N 1 2 532.681 5.158 50 30 KKEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1 ZINC000012369857 553360154 /nfs/dbraw/zinc/36/01/54/553360154.db2.gz MXPKYHWEEKEPGZ-UHFFFAOYSA-N 1 2 502.905 6.022 50 30 KKEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020131778 553591690 /nfs/dbraw/zinc/59/16/90/553591690.db2.gz OZZYIJZWOACXEI-AREMUKBSSA-N 1 2 502.611 5.031 50 30 KKEALO [NH2+]=C(NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000017545144 553597361 /nfs/dbraw/zinc/59/73/61/553597361.db2.gz FPPGEXBIYNLUEZ-UHFFFAOYSA-N 1 2 510.316 5.616 50 30 KKEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)c(OC)c1OC ZINC000071389085 553636114 /nfs/dbraw/zinc/63/61/14/553636114.db2.gz XEABRZGQWBMXJV-MYYYXRDXSA-N 1 2 551.039 5.318 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3)cc2)c1 ZINC000095346071 553700658 /nfs/dbraw/zinc/70/06/58/553700658.db2.gz KLVKCHLEGUBPSW-NDEPHWFRSA-N 1 2 507.590 5.439 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3)cc2)c1 ZINC000095346071 553700661 /nfs/dbraw/zinc/70/06/61/553700661.db2.gz KLVKCHLEGUBPSW-NDEPHWFRSA-N 1 2 507.590 5.439 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000095346203 553701148 /nfs/dbraw/zinc/70/11/48/553701148.db2.gz UQKSHNWUUXECPW-VWLOTQADSA-N 1 2 522.045 5.901 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000095346203 553701150 /nfs/dbraw/zinc/70/11/50/553701150.db2.gz UQKSHNWUUXECPW-VWLOTQADSA-N 1 2 522.045 5.901 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000095483799 553702170 /nfs/dbraw/zinc/70/21/70/553702170.db2.gz YJUBLCJVRJBQQK-VWLOTQADSA-N 1 2 508.018 5.727 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000095483799 553702172 /nfs/dbraw/zinc/70/21/72/553702172.db2.gz YJUBLCJVRJBQQK-VWLOTQADSA-N 1 2 508.018 5.727 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483805 553702497 /nfs/dbraw/zinc/70/24/97/553702497.db2.gz MEWYSNOZHBLNPL-DEOSSOPVSA-N 1 2 509.990 5.003 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483805 553702499 /nfs/dbraw/zinc/70/24/99/553702499.db2.gz MEWYSNOZHBLNPL-DEOSSOPVSA-N 1 2 509.990 5.003 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095892000 553714769 /nfs/dbraw/zinc/71/47/69/553714769.db2.gz SBXRJHNUDDUDJV-AREMUKBSSA-N 1 2 503.599 5.128 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095892000 553714771 /nfs/dbraw/zinc/71/47/71/553714771.db2.gz SBXRJHNUDDUDJV-AREMUKBSSA-N 1 2 503.599 5.128 50 30 KKEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095892003 553714775 /nfs/dbraw/zinc/71/47/75/553714775.db2.gz PYYQKQLMMBKIRL-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095892003 553714777 /nfs/dbraw/zinc/71/47/77/553714777.db2.gz PYYQKQLMMBKIRL-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096791736 553757277 /nfs/dbraw/zinc/75/72/77/553757277.db2.gz RFPRMVCLFHDUFW-LYZGTLIUSA-N 1 2 529.637 5.300 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023433090 553776199 /nfs/dbraw/zinc/77/61/99/553776199.db2.gz KGGMTOMGHLJZAZ-MUUNZHRXSA-N 1 2 519.045 5.006 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023451854 553782449 /nfs/dbraw/zinc/78/24/49/553782449.db2.gz IARPKEOPFNNOAS-PMERELPUSA-N 1 2 530.619 5.153 50 30 KKEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024115951 553789087 /nfs/dbraw/zinc/78/90/87/553789087.db2.gz QNNDGHMSXOXADG-XMMPIXPASA-N 1 2 527.459 5.242 50 30 KKEALO N#Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1 ZINC000025150946 553796414 /nfs/dbraw/zinc/79/64/14/553796414.db2.gz AFWJHMZLZMRLMV-UHFFFAOYSA-N 1 2 517.511 5.252 50 30 KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097955002 553827058 /nfs/dbraw/zinc/82/70/58/553827058.db2.gz MLVBCRBASZHZIA-MMTVBGGISA-N 1 2 545.636 5.063 50 30 KKEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097955004 553827161 /nfs/dbraw/zinc/82/71/61/553827161.db2.gz MLVBCRBASZHZIA-NGOKVRLYSA-N 1 2 545.636 5.063 50 30 KKEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097955001 553827197 /nfs/dbraw/zinc/82/71/97/553827197.db2.gz MLVBCRBASZHZIA-WTYVLRPYSA-N 1 2 545.636 5.063 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955577 553831595 /nfs/dbraw/zinc/83/15/95/553831595.db2.gz SBDGKARZIVDEJT-SMSORMJASA-N 1 2 549.627 5.454 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000097955577 553831597 /nfs/dbraw/zinc/83/15/97/553831597.db2.gz SBDGKARZIVDEJT-SMSORMJASA-N 1 2 549.627 5.454 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000097966846 553911099 /nfs/dbraw/zinc/91/10/99/553911099.db2.gz FOBUOIKFHJJRTL-VWLOTQADSA-N 1 2 547.479 5.390 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097966898 553911465 /nfs/dbraw/zinc/91/14/65/553911465.db2.gz DGXCQHQFGBQNHU-PGUFJCEWSA-N 1 2 618.730 6.667 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967387 553917647 /nfs/dbraw/zinc/91/76/47/553917647.db2.gz HAMPJURZEFITQN-LGGPFLRQSA-N 1 2 559.663 5.309 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967711 553922330 /nfs/dbraw/zinc/92/23/30/553922330.db2.gz NBKQWHQSKVPCSI-RCRUUEGKSA-N 1 2 573.690 5.699 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000097969103 553936661 /nfs/dbraw/zinc/93/66/61/553936661.db2.gz NKGJHXOTQOSOLL-SANMLTNESA-N 1 2 571.512 5.237 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000097969231 553938290 /nfs/dbraw/zinc/93/82/90/553938290.db2.gz XTZWOAGXJMDBTK-NDEPHWFRSA-N 1 2 552.587 5.347 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Br)cc1 ZINC000097969465 553941083 /nfs/dbraw/zinc/94/10/83/553941083.db2.gz YSAVQOLNPYZMJU-LJAQVGFWSA-N 1 2 605.529 5.637 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097970685 553957513 /nfs/dbraw/zinc/95/75/13/553957513.db2.gz GHPPAQVVACKCTE-UVDDSOTQSA-N 1 2 579.653 5.463 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097970955 553959895 /nfs/dbraw/zinc/95/98/95/553959895.db2.gz DXYCMAVYPSEBEB-PMERELPUSA-N 1 2 540.660 5.183 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000097971032 553960536 /nfs/dbraw/zinc/96/05/36/553960536.db2.gz WODWWEJGNSZMCJ-JGCGQSQUSA-N 1 2 582.741 6.172 50 30 KKEALO CC[NH+]=C(Nc1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000098003555 554055157 /nfs/dbraw/zinc/05/51/57/554055157.db2.gz WPFSXMZNRBBXEA-INIZCTEOSA-N 1 2 579.794 5.312 50 30 KKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)cc1-c1cccc(Cl)c1 ZINC000098008946 554068195 /nfs/dbraw/zinc/06/81/95/554068195.db2.gz BIWLJLSMAJNKPP-UHFFFAOYSA-N 1 2 516.910 7.545 50 30 KKEALO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n2Cc1ccc(C)cc1 ZINC000035927708 554101110 /nfs/dbraw/zinc/10/11/10/554101110.db2.gz RJTFBNHNGONLEX-UHFFFAOYSA-N 1 2 523.633 5.250 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000098046668 554142299 /nfs/dbraw/zinc/14/22/99/554142299.db2.gz NDZRBTZSUMVPGL-PMERELPUSA-N 1 2 540.660 5.183 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098047299 554148884 /nfs/dbraw/zinc/14/88/84/554148884.db2.gz VRLZYWIMDAVORX-GDLZYMKVSA-N 1 2 553.615 5.148 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098047299 554148886 /nfs/dbraw/zinc/14/88/86/554148886.db2.gz VRLZYWIMDAVORX-GDLZYMKVSA-N 1 2 553.615 5.148 50 30 KKEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000100084188 554208153 /nfs/dbraw/zinc/20/81/53/554208153.db2.gz KAPRPLIPWZJDFR-HNNXBMFYSA-N 1 2 510.752 5.938 50 30 KKEALO O=C1C[C@H](SC(Nc2cc(Cl)cc(Cl)c2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000100090242 554210751 /nfs/dbraw/zinc/21/07/51/554210751.db2.gz PYQVPCOTFKVVQM-QFIPXVFZSA-N 1 2 582.431 6.777 50 30 KKEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1 ZINC000053307673 554335597 /nfs/dbraw/zinc/33/55/97/554335597.db2.gz GYBOOIGZHWCERQ-HXUWFJFHSA-N 1 2 545.231 5.077 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000053307673 554335600 /nfs/dbraw/zinc/33/56/00/554335600.db2.gz GYBOOIGZHWCERQ-HXUWFJFHSA-N 1 2 545.231 5.077 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Br)c1 ZINC000101101136 554588012 /nfs/dbraw/zinc/58/80/12/554588012.db2.gz VICIDITZSZLAQX-MIOXIQPJSA-N 1 2 605.529 5.481 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292024 554708832 /nfs/dbraw/zinc/70/88/32/554708832.db2.gz OHZSSIAJTNZMLE-UOWMXVQPSA-N 1 2 621.520 7.540 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292024 554708833 /nfs/dbraw/zinc/70/88/33/554708833.db2.gz OHZSSIAJTNZMLE-UOWMXVQPSA-N 1 2 621.520 7.540 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312889 554721119 /nfs/dbraw/zinc/72/11/19/554721119.db2.gz AQZJVQCZOOMNBR-UMKORLBGSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312889 554721122 /nfs/dbraw/zinc/72/11/22/554721122.db2.gz AQZJVQCZOOMNBR-UMKORLBGSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312865 554721183 /nfs/dbraw/zinc/72/11/83/554721183.db2.gz VXPJRFYCQQVTRA-HATVSKDLSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312865 554721187 /nfs/dbraw/zinc/72/11/87/554721187.db2.gz VXPJRFYCQQVTRA-HATVSKDLSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318616 554725807 /nfs/dbraw/zinc/72/58/07/554725807.db2.gz VQEHAOYSKJJRBZ-HATVSKDLSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318616 554725808 /nfs/dbraw/zinc/72/58/08/554725808.db2.gz VQEHAOYSKJJRBZ-HATVSKDLSA-N 1 2 570.620 6.372 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000101338190 554734674 /nfs/dbraw/zinc/73/46/74/554734674.db2.gz QPFFZELRDXIMIM-SSEXGKCCSA-N 1 2 574.649 5.022 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101381324 554748325 /nfs/dbraw/zinc/74/83/25/554748325.db2.gz VEJSMGTXERMBJZ-CXNUKBDRSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101381324 554748327 /nfs/dbraw/zinc/74/83/27/554748327.db2.gz VEJSMGTXERMBJZ-CXNUKBDRSA-N 1 2 586.047 6.224 50 30 KKEALO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102493600 554939604 /nfs/dbraw/zinc/93/96/04/554939604.db2.gz LBTYLUQSENKLSP-QMMFTLRZSA-N 1 2 567.642 5.300 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102506528 554944570 /nfs/dbraw/zinc/94/45/70/554944570.db2.gz CGQBWPMUFNJCJY-CJJGVWJISA-N 1 2 571.512 5.080 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1 ZINC000102536915 554955957 /nfs/dbraw/zinc/95/59/57/554955957.db2.gz BDNBYRUXHCGHQT-CZNAVJSXSA-N 1 2 513.619 5.344 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102561162 554967834 /nfs/dbraw/zinc/96/78/34/554967834.db2.gz RWAICWREIPEQFD-QOISPNJLSA-N 1 2 573.690 5.542 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102693037 555008850 /nfs/dbraw/zinc/00/88/50/555008850.db2.gz SCZVGXYOQQIGBT-QMMFTLRZSA-N 1 2 535.644 5.845 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102693037 555008852 /nfs/dbraw/zinc/00/88/52/555008852.db2.gz SCZVGXYOQQIGBT-QMMFTLRZSA-N 1 2 535.644 5.845 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000102716833 555018774 /nfs/dbraw/zinc/01/87/74/555018774.db2.gz ZTGDUKRLTVXEGY-TXTDGAROSA-N 1 2 525.580 5.422 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000102716833 555018776 /nfs/dbraw/zinc/01/87/76/555018776.db2.gz ZTGDUKRLTVXEGY-TXTDGAROSA-N 1 2 525.580 5.422 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102732841 555024441 /nfs/dbraw/zinc/02/44/41/555024441.db2.gz SUSWHVQFGOLFJY-MIOXIQPJSA-N 1 2 521.617 5.591 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102732841 555024445 /nfs/dbraw/zinc/02/44/45/555024445.db2.gz SUSWHVQFGOLFJY-MIOXIQPJSA-N 1 2 521.617 5.591 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000102870424 555100663 /nfs/dbraw/zinc/10/06/63/555100663.db2.gz RVYPRPHDPFCKPS-TXTDGAROSA-N 1 2 552.587 5.191 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102893494 555131109 /nfs/dbraw/zinc/13/11/09/555131109.db2.gz XRBQOEPPYRKIIV-YELMDPSYSA-N 1 2 573.690 5.686 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000102895075 555133443 /nfs/dbraw/zinc/13/34/43/555133443.db2.gz NZYDLQKSNSPOQO-QMMFTLRZSA-N 1 2 550.659 5.349 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000102895075 555133446 /nfs/dbraw/zinc/13/34/46/555133446.db2.gz NZYDLQKSNSPOQO-QMMFTLRZSA-N 1 2 550.659 5.349 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102896556 555136650 /nfs/dbraw/zinc/13/66/50/555136650.db2.gz NFRFIHANKJLNQM-QZDFLZESSA-N 1 2 579.653 5.306 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C ZINC000102996173 555195775 /nfs/dbraw/zinc/19/57/75/555195775.db2.gz MVJACUNDDPARPO-MNNSJKJDSA-N 1 2 513.723 5.645 50 30 KKEALO CCCCCCCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C ZINC000102996173 555195776 /nfs/dbraw/zinc/19/57/76/555195776.db2.gz MVJACUNDDPARPO-MNNSJKJDSA-N 1 2 513.723 5.645 50 30 KKEALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000103113509 555286650 /nfs/dbraw/zinc/28/66/50/555286650.db2.gz DDRLUGCGQKRIDJ-SANMLTNESA-N 1 2 613.599 6.247 50 30 KKEALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000103113509 555286651 /nfs/dbraw/zinc/28/66/51/555286651.db2.gz DDRLUGCGQKRIDJ-SANMLTNESA-N 1 2 613.599 6.247 50 30 KKEALO CCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2cccc(C)c2)C1=O ZINC000103120204 555289979 /nfs/dbraw/zinc/28/99/79/555289979.db2.gz IDROGKFOWLIMQC-UHFFFAOYSA-O 1 2 534.423 5.375 50 30 KKEALO C[C@@H](C#N)c1cccc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)c1 ZINC000103167008 555323346 /nfs/dbraw/zinc/32/33/46/555323346.db2.gz FJYIPDVPNWJIQG-FQEVSTJZSA-N 1 2 545.565 6.007 50 30 KKEALO O=C1C=CC(=[NH+]Nc2ccccc2Br)C=C1C=Nc1ccc(I)cc1 ZINC000095540597 562755860 /nfs/dbraw/zinc/75/58/60/562755860.db2.gz HSAUMKDNHRBNTM-OBMCKAMCSA-N 1 2 506.141 6.925 50 30 KKEALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OCC#N)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529712 571361802 /nfs/dbraw/zinc/36/18/02/571361802.db2.gz FPOKNBYMXHWUTN-HATVSKDLSA-N 1 2 581.628 5.579 50 30 KKEALO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OCC#N)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529712 571361803 /nfs/dbraw/zinc/36/18/03/571361803.db2.gz FPOKNBYMXHWUTN-HATVSKDLSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccccc1C=CC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000113564322 571440746 /nfs/dbraw/zinc/44/07/46/571440746.db2.gz UYYKUNPUAVKZBL-CHGQMLAJSA-N 1 2 585.751 5.059 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccc(F)cc4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000150432730 571494246 /nfs/dbraw/zinc/49/42/46/571494246.db2.gz OVVLNFBVTQBUGM-PSXMRANNSA-N 1 2 666.746 6.293 50 30 KKEALO O=C1/C(=N\c2ccccc2)c2ccccc2N1CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000226762520 572140580 /nfs/dbraw/zinc/14/05/80/572140580.db2.gz HHVVLZZRLBNGGZ-IVWKALMFSA-N 1 2 521.064 6.172 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229623025 572157649 /nfs/dbraw/zinc/15/76/49/572157649.db2.gz KVUJWPMSFGUUSH-RPWYQEBTSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229623025 572157653 /nfs/dbraw/zinc/15/76/53/572157653.db2.gz KVUJWPMSFGUUSH-RPWYQEBTSA-N 1 2 596.639 5.962 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229629857 572158160 /nfs/dbraw/zinc/15/81/60/572158160.db2.gz SRHUAMVLRQSDGX-IZJWOVIGSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229629857 572158164 /nfs/dbraw/zinc/15/81/64/572158164.db2.gz SRHUAMVLRQSDGX-IZJWOVIGSA-N 1 2 569.592 5.710 50 30 KKEALO CCCCCCCCS(=O)(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000245326618 572232986 /nfs/dbraw/zinc/23/29/86/572232986.db2.gz GKXARSMXERLTOQ-MUUNZHRXSA-N 1 2 549.778 5.059 50 30 KKEALO CCCCCCCCS(=O)(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000245326618 572232990 /nfs/dbraw/zinc/23/29/90/572232990.db2.gz GKXARSMXERLTOQ-MUUNZHRXSA-N 1 2 549.778 5.059 50 30 KKEALO CCCCCCCCS(=O)(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000245326618 572232994 /nfs/dbraw/zinc/23/29/94/572232994.db2.gz GKXARSMXERLTOQ-MUUNZHRXSA-N 1 2 549.778 5.059 50 30 KKEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@@H+]2CCCC[C@H]2c2cccnc2)cc1 ZINC000252430680 572260672 /nfs/dbraw/zinc/26/06/72/572260672.db2.gz DFVFJGJCWKJBRM-QPQHGXMVSA-N 1 2 534.704 6.760 50 30 KKEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@H+]2CCCC[C@H]2c2cccnc2)cc1 ZINC000252430680 572260674 /nfs/dbraw/zinc/26/06/74/572260674.db2.gz DFVFJGJCWKJBRM-QPQHGXMVSA-N 1 2 534.704 6.760 50 30 KKEALO COc1c2c(cc3c1[C@@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@H+](C)CC3)OCO2 ZINC000252441249 572260968 /nfs/dbraw/zinc/26/09/68/572260968.db2.gz MCUPXNVFHLLYNR-GCSXSQSASA-N 1 2 531.693 5.219 50 30 KKEALO COc1c2c(cc3c1[C@@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@@H+](C)CC3)OCO2 ZINC000252441249 572260969 /nfs/dbraw/zinc/26/09/69/572260969.db2.gz MCUPXNVFHLLYNR-GCSXSQSASA-N 1 2 531.693 5.219 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253372724 572282160 /nfs/dbraw/zinc/28/21/60/572282160.db2.gz GIZBBBVZUSIZLB-NLCLVCPQSA-N 1 2 553.618 5.628 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253372724 572282162 /nfs/dbraw/zinc/28/21/62/572282162.db2.gz GIZBBBVZUSIZLB-NLCLVCPQSA-N 1 2 553.618 5.628 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253378248 572282463 /nfs/dbraw/zinc/28/24/63/572282463.db2.gz ZSWWIYGNKMRIHO-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253378248 572282464 /nfs/dbraw/zinc/28/24/64/572282464.db2.gz ZSWWIYGNKMRIHO-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000253487892 572291034 /nfs/dbraw/zinc/29/10/34/572291034.db2.gz SRROSFRNULPCOD-ZGFYEYRMSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000253487892 572291035 /nfs/dbraw/zinc/29/10/35/572291035.db2.gz SRROSFRNULPCOD-ZGFYEYRMSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000253487989 572291141 /nfs/dbraw/zinc/29/11/41/572291141.db2.gz VEJSMGTXERMBJZ-ACZXLBTNSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000253487989 572291140 /nfs/dbraw/zinc/29/11/40/572291140.db2.gz VEJSMGTXERMBJZ-ACZXLBTNSA-N 1 2 586.047 6.224 50 30 KKEALO CC(C)c1ccc2c(c1)C(c1cnn(C(C)C)c1NC(=NC1CC1)c1ccc(F)cc1)(c1cnn(C(C)C)c1NC(=[NH+]C1CC1)c1ccc(F)cc1)C(=O)N2 ZINC000150414010 1069820557 /nfs/dbraw/zinc/82/05/57/1069820557.db2.gz KRGDZQKQNCMUMS-UHFFFAOYSA-N 1 2 743.907 8.590 50 30 KKEALO CCN(CC)c1ccc(/C=C2/CCC(C=[NH+]c3ccc(I)cc3)=C2N2CCOCC2)cc1 ZINC000245265806 1072830863 /nfs/dbraw/zinc/83/08/63/1072830863.db2.gz IFEWKJVZZBYCPU-RUYJFOTNSA-N 1 2 541.477 6.303 50 30 KKEALO CC(=NN1C(=Nc2ccccc2F)SC[C@]1(O)c1ccc([N+](=O)[O-])cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254745677 1072875633 /nfs/dbraw/zinc/87/56/33/1072875633.db2.gz RMIVWAYINHUQKN-SANMLTNESA-N 1 2 516.558 5.225 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000000702974 551530192 /nfs/dbraw/zinc/53/01/92/551530192.db2.gz ZUCYKRLNNMDDBJ-MUUNZHRXSA-N 1 2 543.620 5.731 50 30 KKEALO CCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000001835305 551712062 /nfs/dbraw/zinc/71/20/62/551712062.db2.gz VXTKEQBTDANPLG-UHFFFAOYSA-N 1 2 509.286 7.240 50 30 KKEALO Cc1ccc(NC(=S)N/N=C2\c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)c(C)c1 ZINC000003587919 552392157 /nfs/dbraw/zinc/39/21/57/552392157.db2.gz KCFLZRCGDAJSIO-VEWQFJOQSA-N 1 2 511.695 5.253 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000004649993 552471237 /nfs/dbraw/zinc/47/12/37/552471237.db2.gz UDDXZXAJNPDBES-HKBQPEDESA-N 1 2 549.671 6.563 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000004649993 552471239 /nfs/dbraw/zinc/47/12/39/552471239.db2.gz UDDXZXAJNPDBES-HKBQPEDESA-N 1 2 549.671 6.563 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(C)c(Cl)c3)=[NH+]CC)C2=O)cc1 ZINC000008397003 552995941 /nfs/dbraw/zinc/99/59/41/552995941.db2.gz XAFUJPIPRZQFHI-QHCPKHFHSA-N 1 2 502.080 6.270 50 30 KKEALO COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc[nH+]c(C)c3)c2C#N)cc(OC)c1OC ZINC000008412186 553010018 /nfs/dbraw/zinc/01/00/18/553010018.db2.gz FICYJFMMVJMUTD-UHFFFAOYSA-N 1 2 526.618 5.747 50 30 KKEALO O=C(Nc1c2ccccc2[nH+]c2ccccc21)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000008427567 553020080 /nfs/dbraw/zinc/02/00/80/553020080.db2.gz XIUJSVPLEWZVDD-OAHLLOKOSA-N 1 2 506.271 6.362 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCCC(C)C ZINC000008440933 553038877 /nfs/dbraw/zinc/03/88/77/553038877.db2.gz GNFCDUWNPKSYFP-MHZLTWQESA-N 1 2 557.087 5.074 50 30 KKEALO COc1ccc2c(CCNC(NC(O)=CSc3ccc(Cl)cc3)=[NH+]c3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758595 553137056 /nfs/dbraw/zinc/13/70/56/553137056.db2.gz NSOGRLBPQOTGBQ-UHFFFAOYSA-N 1 2 523.062 5.156 50 30 KKEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000008955678 553194499 /nfs/dbraw/zinc/19/44/99/553194499.db2.gz KAPRPLIPWZJDFR-OAHLLOKOSA-N 1 2 510.752 5.938 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009071443 553207122 /nfs/dbraw/zinc/20/71/22/553207122.db2.gz XOQODQCTXPSPKB-JOCHJYFZSA-N 1 2 500.382 5.257 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009071443 553207123 /nfs/dbraw/zinc/20/71/23/553207123.db2.gz XOQODQCTXPSPKB-JOCHJYFZSA-N 1 2 500.382 5.257 50 30 KKEALO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009328952 553242235 /nfs/dbraw/zinc/24/22/35/553242235.db2.gz WCSFUJRSXGWBGX-PIKZIKFNSA-N 1 2 529.637 5.444 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994302 553324675 /nfs/dbraw/zinc/32/46/75/553324675.db2.gz UCQATHMPIFSABC-NDEPHWFRSA-N 1 2 534.697 5.382 50 30 KKEALO CC(=[NH+]Nc1ccc(Cl)cc1)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000012350378 553359111 /nfs/dbraw/zinc/35/91/11/553359111.db2.gz AZYNTODJZHXYMQ-PUHLOBNQSA-N 1 2 595.384 5.654 50 30 KKEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@@H+]2CCCC[C@@H]2c2cccnc2)cc1 ZINC000015079993 553527637 /nfs/dbraw/zinc/52/76/37/553527637.db2.gz DFVFJGJCWKJBRM-YDYNHKSESA-N 1 2 534.704 6.760 50 30 KKEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@H+]2CCCC[C@@H]2c2cccnc2)cc1 ZINC000015079993 553527638 /nfs/dbraw/zinc/52/76/38/553527638.db2.gz DFVFJGJCWKJBRM-YDYNHKSESA-N 1 2 534.704 6.760 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)o1 ZINC000017112450 553587911 /nfs/dbraw/zinc/58/79/11/553587911.db2.gz LVMAHLDXUSOTKY-MHZLTWQESA-N 1 2 511.578 5.341 50 30 KKEALO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(Cl)cc1 ZINC000020309256 553636359 /nfs/dbraw/zinc/63/63/59/553636359.db2.gz YACUQUCAIUYUEH-NRFANRHFSA-N 1 2 521.839 5.118 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000095483800 553702193 /nfs/dbraw/zinc/70/21/93/553702193.db2.gz YJUBLCJVRJBQQK-RUZDIDTESA-N 1 2 508.018 5.727 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000095483800 553702196 /nfs/dbraw/zinc/70/21/96/553702196.db2.gz YJUBLCJVRJBQQK-RUZDIDTESA-N 1 2 508.018 5.727 50 30 KKEALO CCCCCCCC[NH+](CCCCCCCC)c1ccc2cc(/C=C\c3cc[n+](CCCS(=O)(=O)[O-])cc3)ccc2c1 ZINC000095714087 553709677 /nfs/dbraw/zinc/70/96/77/553709677.db2.gz IXFSUSNUALIXLU-UHFFFAOYSA-O 1 2 593.898 9.103 50 30 in-vitro KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023433093 553776185 /nfs/dbraw/zinc/77/61/85/553776185.db2.gz KGGMTOMGHLJZAZ-NDEPHWFRSA-N 1 2 519.045 5.006 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023450516 553781894 /nfs/dbraw/zinc/78/18/94/553781894.db2.gz FKGHPDICQZACFM-SSEXGKCCSA-N 1 2 529.084 5.528 50 30 KKEALO Cc1ccc(F)cc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000023451075 553782276 /nfs/dbraw/zinc/78/22/76/553782276.db2.gz HOZFHIDLUCTEAC-HKBQPEDESA-N 1 2 526.656 5.322 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023452566 553782784 /nfs/dbraw/zinc/78/27/84/553782784.db2.gz ADPLWWWDHLTFSN-GDLZYMKVSA-N 1 2 530.619 5.153 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000097966757 553909944 /nfs/dbraw/zinc/90/99/44/553909944.db2.gz FTDSEHLINFWSNI-SANMLTNESA-N 1 2 549.465 5.476 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097967136 553914341 /nfs/dbraw/zinc/91/43/41/553914341.db2.gz VHVCWLHRSHYVOP-JGCGQSQUSA-N 1 2 584.713 6.123 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967710 553922280 /nfs/dbraw/zinc/92/22/80/553922280.db2.gz NBKQWHQSKVPCSI-YKGWIAGDSA-N 1 2 573.690 5.699 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000097968992 553935589 /nfs/dbraw/zinc/93/55/89/553935589.db2.gz OLWCYUNKNJKCCZ-JGCGQSQUSA-N 1 2 584.713 6.267 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000097969408 553940854 /nfs/dbraw/zinc/94/08/54/553940854.db2.gz OFLQSTAUQGPUAC-SANMLTNESA-N 1 2 561.506 5.781 50 30 KKEALO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097969444 553941169 /nfs/dbraw/zinc/94/11/69/553941169.db2.gz AKMIUCZCOXHYTQ-LJAQVGFWSA-N 1 2 565.626 5.226 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000097969518 553941908 /nfs/dbraw/zinc/94/19/08/553941908.db2.gz UWPKKUBQFYZDIS-CAQRMWTPSA-N 1 2 612.723 5.288 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097970687 553957459 /nfs/dbraw/zinc/95/74/59/553957459.db2.gz GHPPAQVVACKCTE-JPZYQRIQSA-N 1 2 579.653 5.463 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097970780 553958606 /nfs/dbraw/zinc/95/86/06/553958606.db2.gz JAENGFYSVJIPAU-DCFHFQCYSA-N 1 2 515.610 5.054 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097970780 553958609 /nfs/dbraw/zinc/95/86/09/553958609.db2.gz JAENGFYSVJIPAU-DCFHFQCYSA-N 1 2 515.610 5.054 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000097971020 553960572 /nfs/dbraw/zinc/96/05/72/553960572.db2.gz YGUQMPGYUPUWJU-JGCGQSQUSA-N 1 2 582.741 6.172 50 30 KKEALO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000035671651 554062616 /nfs/dbraw/zinc/06/26/16/554062616.db2.gz QGXRTIUILFNGSO-DEOSSOPVSA-N 1 2 521.042 5.993 50 30 KKEALO C=CCn1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc2c1cccc2OCc1cccc(C)c1 ZINC000035908476 554093172 /nfs/dbraw/zinc/09/31/72/554093172.db2.gz DGQAURALGQNANP-NTEUORMPSA-N 1 2 505.662 6.186 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000098047689 554154369 /nfs/dbraw/zinc/15/43/69/554154369.db2.gz CNRUIVRHCXUUMJ-JOCHJYFZSA-N 1 2 534.827 5.911 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000098047689 554154371 /nfs/dbraw/zinc/15/43/71/554154371.db2.gz CNRUIVRHCXUUMJ-JOCHJYFZSA-N 1 2 534.827 5.911 50 30 KKEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)[C@@H]2c2ccccc2F)cc1 ZINC000098048190 554160556 /nfs/dbraw/zinc/16/05/56/554160556.db2.gz PTJHTVUEJJBJII-IXCJQBJRSA-N 1 2 533.043 6.593 50 30 KKEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000100091722 554211910 /nfs/dbraw/zinc/21/19/10/554211910.db2.gz WHQZDHACDZYYDL-JOCHJYFZSA-N 1 2 559.978 5.426 50 30 KKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)cc1-c1ccc(Br)cc1 ZINC000100249585 554261938 /nfs/dbraw/zinc/26/19/38/554261938.db2.gz JDOMJGDOYZZNOV-UHFFFAOYSA-N 1 2 561.361 7.654 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000053291400 554331454 /nfs/dbraw/zinc/33/14/54/554331454.db2.gz AIPXUBAULLWUKN-QFIPXVFZSA-N 1 2 544.833 5.366 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000053291400 554331458 /nfs/dbraw/zinc/33/14/58/554331458.db2.gz AIPXUBAULLWUKN-QFIPXVFZSA-N 1 2 544.833 5.366 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000101318600 554725758 /nfs/dbraw/zinc/72/57/58/554725758.db2.gz PYFVJVCUVRDFJE-RPWYQEBTSA-N 1 2 566.657 6.542 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12c1ccccc1NC2=O ZINC000101318600 554725762 /nfs/dbraw/zinc/72/57/62/554725762.db2.gz PYFVJVCUVRDFJE-RPWYQEBTSA-N 1 2 566.657 6.542 50 30 KKEALO CC(C)c1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000101360842 554742505 /nfs/dbraw/zinc/74/25/05/554742505.db2.gz ARECGONBEMMGMP-PMERELPUSA-N 1 2 557.094 7.054 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000101383684 554748760 /nfs/dbraw/zinc/74/87/60/554748760.db2.gz CLXAOMBLNHLFBP-UHFFFAOYSA-N 1 2 621.502 10.360 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000101963200 554853580 /nfs/dbraw/zinc/85/35/80/554853580.db2.gz AQRDEWUIQNOOQO-MUUNZHRXSA-N 1 2 605.522 6.553 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc(Br)c1 ZINC000102506445 554944557 /nfs/dbraw/zinc/94/45/57/554944557.db2.gz IBHMEEXIVIBLNP-DFXXOVSGSA-N 1 2 577.519 6.100 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000102533173 554954812 /nfs/dbraw/zinc/95/48/12/554954812.db2.gz ZRBSFDMRVFWRQF-YDJIHCHBSA-N 1 2 535.225 5.464 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102559153 554966566 /nfs/dbraw/zinc/96/65/66/554966566.db2.gz WKVNYRAWKOVRQD-FCLPXNLHSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102559153 554966568 /nfs/dbraw/zinc/96/65/68/554966568.db2.gz WKVNYRAWKOVRQD-FCLPXNLHSA-N 1 2 549.627 5.298 50 30 KKEALO CCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000102629783 554989157 /nfs/dbraw/zinc/98/91/57/554989157.db2.gz RLWHZODLAZUYLG-UHFFFAOYSA-N 1 2 597.623 8.271 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102652211 554996558 /nfs/dbraw/zinc/99/65/58/554996558.db2.gz GHDQPNUKBRKSTN-YJMWBXFMSA-N 1 2 559.663 5.152 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102652789 554996813 /nfs/dbraw/zinc/99/68/13/554996813.db2.gz XINQQCBPBZFJNY-ZCCBWQDPSA-N 1 2 593.680 5.696 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102797480 555071912 /nfs/dbraw/zinc/07/19/12/555071912.db2.gz SGRRZUOUMGEQOO-ONQGDUAMSA-N 1 2 509.562 5.196 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102797480 555071914 /nfs/dbraw/zinc/07/19/14/555071914.db2.gz SGRRZUOUMGEQOO-ONQGDUAMSA-N 1 2 509.562 5.196 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102866594 555096024 /nfs/dbraw/zinc/09/60/24/555096024.db2.gz ISWAJVXYKNACPZ-ZORLYMSLSA-N 1 2 570.686 5.117 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000102879082 555108139 /nfs/dbraw/zinc/10/81/39/555108139.db2.gz AUDKGVBSVVTTQP-WGGXKBPPSA-N 1 2 561.078 5.371 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000102881327 555109841 /nfs/dbraw/zinc/10/98/41/555109841.db2.gz ILCGQMRQMYEZQJ-IEQRBHHQSA-N 1 2 612.723 5.132 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1 ZINC000102882362 555110795 /nfs/dbraw/zinc/11/07/95/555110795.db2.gz KFKNSIWDWJZLHF-NPJIAGGLSA-N 1 2 543.502 5.556 50 30 KKEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102925126 555149393 /nfs/dbraw/zinc/14/93/93/555149393.db2.gz JZWZZAWULVNKFX-ZORLYMSLSA-N 1 2 554.687 5.280 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102932342 555159931 /nfs/dbraw/zinc/15/99/31/555159931.db2.gz HMULVJLCUYGMDF-SZYGQJGOSA-N 1 2 582.741 6.016 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000102934858 555162025 /nfs/dbraw/zinc/16/20/25/555162025.db2.gz FZNVOHGNCYAYDM-SZYGQJGOSA-N 1 2 582.741 6.016 50 30 KKEALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103025037 555215283 /nfs/dbraw/zinc/21/52/83/555215283.db2.gz VHAXUNRWSMNADH-QLXKLKPCSA-N 1 2 613.599 6.245 50 30 KKEALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103025037 555215285 /nfs/dbraw/zinc/21/52/85/555215285.db2.gz VHAXUNRWSMNADH-QLXKLKPCSA-N 1 2 613.599 6.245 50 30 KKEALO CCCCCCCCCCCCCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 ZINC000103102315 555279746 /nfs/dbraw/zinc/27/97/46/555279746.db2.gz SGYMHBBBNKURGH-UHFFFAOYSA-N 1 2 554.772 6.963 50 30 KKEALO CCCCCCCCCCCCCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 ZINC000103102315 555279748 /nfs/dbraw/zinc/27/97/48/555279748.db2.gz SGYMHBBBNKURGH-UHFFFAOYSA-N 1 2 554.772 6.963 50 30 KKEALO O=C(NCc1ccccc1)c1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000104427264 562825123 /nfs/dbraw/zinc/82/51/23/562825123.db2.gz OLWXBGVHZNYXTM-FJSCPDHXSA-N 1 2 542.683 5.996 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229612660 572156475 /nfs/dbraw/zinc/15/64/75/572156475.db2.gz ZTORIHGFDGOHMY-XMFJDCMESA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229612660 572156478 /nfs/dbraw/zinc/15/64/78/572156478.db2.gz ZTORIHGFDGOHMY-XMFJDCMESA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229620584 572157170 /nfs/dbraw/zinc/15/71/70/572157170.db2.gz AWQGCAORDVFYKY-XMFJDCMESA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229620584 572157175 /nfs/dbraw/zinc/15/71/75/572157175.db2.gz AWQGCAORDVFYKY-XMFJDCMESA-N 1 2 552.630 6.233 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000229641456 572158120 /nfs/dbraw/zinc/15/81/20/572158120.db2.gz KADKFKIVIXTPDQ-CPONHVLOSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000229641456 572158125 /nfs/dbraw/zinc/15/81/25/572158125.db2.gz KADKFKIVIXTPDQ-CPONHVLOSA-N 1 2 581.628 5.579 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000252595008 572266944 /nfs/dbraw/zinc/26/69/44/572266944.db2.gz BXDOCGKLOGOSEV-NISABICKSA-N 1 2 542.856 9.164 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000252595008 572266945 /nfs/dbraw/zinc/26/69/45/572266945.db2.gz BXDOCGKLOGOSEV-NISABICKSA-N 1 2 542.856 9.164 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253371329 572282189 /nfs/dbraw/zinc/28/21/89/572282189.db2.gz AWQGCAORDVFYKY-MXMCVKMKSA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253371329 572282190 /nfs/dbraw/zinc/28/21/90/572282190.db2.gz AWQGCAORDVFYKY-MXMCVKMKSA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253375038 572282354 /nfs/dbraw/zinc/28/23/54/572282354.db2.gz OHZSSIAJTNZMLE-MXMCVKMKSA-N 1 2 621.520 7.540 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253375038 572282355 /nfs/dbraw/zinc/28/23/55/572282355.db2.gz OHZSSIAJTNZMLE-MXMCVKMKSA-N 1 2 621.520 7.540 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253376987 572282468 /nfs/dbraw/zinc/28/24/68/572282468.db2.gz VQEHAOYSKJJRBZ-MXMCVKMKSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253376987 572282469 /nfs/dbraw/zinc/28/24/69/572282469.db2.gz VQEHAOYSKJJRBZ-MXMCVKMKSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291979 1070955958 /nfs/dbraw/zinc/95/59/58/1070955958.db2.gz DIFAPERMQLQMLH-UOWMXVQPSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291979 1070955965 /nfs/dbraw/zinc/95/59/65/1070955965.db2.gz DIFAPERMQLQMLH-UOWMXVQPSA-N 1 2 570.620 6.372 50 30 KKEALO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cc(Cl)ccc2-n2cc[nH+]c2)C[C@H]1C ZINC000604404079 1071269185 /nfs/dbraw/zinc/26/91/85/1071269185.db2.gz BTRSWACSLGAHHN-SHZVTRLKSA-N 1 2 514.365 5.115 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)[N@H+](C)CC3)OCO2 ZINC000253531159 195474416 /nfs/dbraw/zinc/47/44/16/195474416.db2.gz MCUPXNVFHLLYNR-HYUFRADVSA-N 1 2 531.693 5.219 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)[N@@H+](C)CC3)OCO2 ZINC000253531159 195474419 /nfs/dbraw/zinc/47/44/19/195474419.db2.gz MCUPXNVFHLLYNR-HYUFRADVSA-N 1 2 531.693 5.219 50 30 KKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000000702965 551529870 /nfs/dbraw/zinc/52/98/70/551529870.db2.gz GOOOAZKSVYZKLJ-NDEPHWFRSA-N 1 2 519.557 6.090 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCc1ccccc1 ZINC000000703007 551530207 /nfs/dbraw/zinc/53/02/07/551530207.db2.gz BXMFFONJAIGRQC-HKBQPEDESA-N 1 2 582.653 5.321 50 30 KKEALO CCOc1ccc(NC(=[NH+]Cc2ccc3c(c2)OCO3)S[C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000000708462 551532370 /nfs/dbraw/zinc/53/23/70/551532370.db2.gz MYVJHZSNQHDWSO-AREMUKBSSA-N 1 2 547.633 5.055 50 30 aggregator KKEALO O=C(Nc1c2ccccc2[nH+]c2ccccc21)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000008427566 553020111 /nfs/dbraw/zinc/02/01/11/553020111.db2.gz XIUJSVPLEWZVDD-HNNXBMFYSA-N 1 2 506.271 6.362 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008441283 553040417 /nfs/dbraw/zinc/04/04/17/553040417.db2.gz VPUGUBAKOJFZFB-MUUNZHRXSA-N 1 2 543.620 5.876 50 30 KKEALO COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=[NH+]/C2CCCCC2)=C3Sc2ccc(C)cc2)cc1 ZINC000008781531 553144593 /nfs/dbraw/zinc/14/45/93/553144593.db2.gz KWUSLJCDXTWYMA-XBQJKBNESA-N 1 2 532.753 9.314 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009425041 553259016 /nfs/dbraw/zinc/25/90/16/553259016.db2.gz FZDSYMVTJPUUJC-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009425041 553259018 /nfs/dbraw/zinc/25/90/18/553259018.db2.gz FZDSYMVTJPUUJC-MUUNZHRXSA-N 1 2 523.589 5.145 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009993828 553324210 /nfs/dbraw/zinc/32/42/10/553324210.db2.gz OBHYGBNXBCAPDA-NDEPHWFRSA-N 1 2 534.697 5.382 50 30 KKEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994470 553324910 /nfs/dbraw/zinc/32/49/10/553324910.db2.gz ZZJWAEKOFPZIFP-NDEPHWFRSA-N 1 2 532.681 5.158 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000013570117 553473623 /nfs/dbraw/zinc/47/36/23/553473623.db2.gz KQKKUAMJLZTHJX-HHHXNRCGSA-N 1 2 509.562 5.353 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000013570117 553473626 /nfs/dbraw/zinc/47/36/26/553473626.db2.gz KQKKUAMJLZTHJX-HHHXNRCGSA-N 1 2 509.562 5.353 50 30 KKEALO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCSCC1 ZINC000015861721 553537900 /nfs/dbraw/zinc/53/79/00/553537900.db2.gz ZXKSKPYXOAIOSL-BOUAKLMYSA-N 1 2 521.718 6.664 50 30 KKEALO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000019808788 553617960 /nfs/dbraw/zinc/61/79/60/553617960.db2.gz ROMXSHUCIPSSQO-UHFFFAOYSA-N 1 2 506.481 6.639 50 30 KKEALO C=CCn1c2nnc(SCc3ccc(C)cc3)n2c2sc3c(c2c1=O)CC[N@@H+](Cc1ccccc1)C3 ZINC000020310321 553637286 /nfs/dbraw/zinc/63/72/86/553637286.db2.gz QXBDERUAOKVNSH-UHFFFAOYSA-N 1 2 513.692 5.451 50 30 KKEALO C=CCn1c2nnc(SCc3ccc(C)cc3)n2c2sc3c(c2c1=O)CC[N@H+](Cc1ccccc1)C3 ZINC000020310321 553637288 /nfs/dbraw/zinc/63/72/88/553637288.db2.gz QXBDERUAOKVNSH-UHFFFAOYSA-N 1 2 513.692 5.451 50 30 KKEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096295716 553748331 /nfs/dbraw/zinc/74/83/31/553748331.db2.gz YHBZXNNXEKIFGP-QHCPKHFHSA-N 1 2 524.415 5.101 50 30 KKEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096295716 553748334 /nfs/dbraw/zinc/74/83/34/553748334.db2.gz YHBZXNNXEKIFGP-QHCPKHFHSA-N 1 2 524.415 5.101 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023444925 553779563 /nfs/dbraw/zinc/77/95/63/553779563.db2.gz HGLNJESKLZRRRX-SSEXGKCCSA-N 1 2 512.629 5.013 50 30 KKEALO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023446098 553780245 /nfs/dbraw/zinc/78/02/45/553780245.db2.gz VNRJGYIDBGXWNN-SSEXGKCCSA-N 1 2 512.629 5.013 50 30 KKEALO Cc1ccc(F)cc1C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000023451073 553782251 /nfs/dbraw/zinc/78/22/51/553782251.db2.gz HOZFHIDLUCTEAC-WJOKGBTCSA-N 1 2 526.656 5.322 50 30 KKEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952586 553817056 /nfs/dbraw/zinc/81/70/56/553817056.db2.gz YGDWLQHLRDEHFA-GDLZYMKVSA-N 1 2 537.616 5.448 50 30 KKEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952586 553817059 /nfs/dbraw/zinc/81/70/59/553817059.db2.gz YGDWLQHLRDEHFA-GDLZYMKVSA-N 1 2 537.616 5.448 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000097966803 553910464 /nfs/dbraw/zinc/91/04/64/553910464.db2.gz SZSIFYPSIFGBMB-YTTGMZPUSA-N 1 2 600.712 5.282 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000097966876 553911527 /nfs/dbraw/zinc/91/15/27/553911527.db2.gz HOEVMRPFEPATOV-LJAQVGFWSA-N 1 2 595.523 6.181 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000097967203 553915391 /nfs/dbraw/zinc/91/53/91/553915391.db2.gz PFNXADBMZQSIJS-FWUCURJTSA-N 1 2 592.733 5.278 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967709 553922233 /nfs/dbraw/zinc/92/22/33/553922233.db2.gz NBKQWHQSKVPCSI-CHJDUVSTSA-N 1 2 573.690 5.699 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000097969053 553936273 /nfs/dbraw/zinc/93/62/73/553936273.db2.gz WXPSUKSXZMXJDP-AREMUKBSSA-N 1 2 561.506 5.637 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097969118 553936636 /nfs/dbraw/zinc/93/66/36/553936636.db2.gz NNTGAVYNNWRASO-WJOKGBTCSA-N 1 2 570.686 5.273 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000097969536 553941943 /nfs/dbraw/zinc/94/19/43/553941943.db2.gz VGZMDPAGXGHGCR-SANMLTNESA-N 1 2 561.506 5.637 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097970231 553951182 /nfs/dbraw/zinc/95/11/82/553951182.db2.gz LTNACNCZOCISHR-HKBQPEDESA-N 1 2 595.652 5.301 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000100079766 554206465 /nfs/dbraw/zinc/20/64/65/554206465.db2.gz ICBSAJYGLKXMPW-NDEPHWFRSA-N 1 2 597.703 7.550 50 30 KKEALO COc1ccc(CC[NH+]=C(Nc2cccc(C(F)(F)F)c2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000100082679 554207592 /nfs/dbraw/zinc/20/75/92/554207592.db2.gz VEVCYRICYIRONL-XMMPIXPASA-N 1 2 557.594 5.608 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000053319326 554337203 /nfs/dbraw/zinc/33/72/03/554337203.db2.gz DJIBVXHXDMKLMR-FQEVSTJZSA-N 1 2 535.225 5.621 50 30 KKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000100675319 554443746 /nfs/dbraw/zinc/44/37/46/554443746.db2.gz PDXOORIDTDLTPU-GDLZYMKVSA-N 1 2 538.600 5.526 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000100678561 554445308 /nfs/dbraw/zinc/44/53/08/554445308.db2.gz SYHYBUCIWYHLQC-MUUNZHRXSA-N 1 2 599.486 6.012 50 30 KKEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101062461 554570452 /nfs/dbraw/zinc/57/04/52/554570452.db2.gz WEFIOPFPKBZFBG-ZHHPLPSFSA-N 1 2 508.416 5.281 50 30 KKEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101062461 554570454 /nfs/dbraw/zinc/57/04/54/554570454.db2.gz WEFIOPFPKBZFBG-ZHHPLPSFSA-N 1 2 508.416 5.281 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102168902 554890978 /nfs/dbraw/zinc/89/09/78/554890978.db2.gz YFWITIXECHPITO-MIOXIQPJSA-N 1 2 548.724 5.471 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000102175147 554891683 /nfs/dbraw/zinc/89/16/83/554891683.db2.gz XZVQOTLDCDQNHY-CZNAVJSXSA-N 1 2 561.506 5.481 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000102175486 554892257 /nfs/dbraw/zinc/89/22/57/554892257.db2.gz DQQGLPDWHUBRMO-KFLIVHAJSA-N 1 2 584.713 5.966 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102501800 554943383 /nfs/dbraw/zinc/94/33/83/554943383.db2.gz ZVCMOLSQVBHVHS-WGGXKBPPSA-N 1 2 595.523 6.025 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000102507966 554945205 /nfs/dbraw/zinc/94/52/05/554945205.db2.gz HROKQQDCPQZYMV-HOGKFDNTSA-N 1 2 500.382 5.101 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000102507966 554945207 /nfs/dbraw/zinc/94/52/07/554945207.db2.gz HROKQQDCPQZYMV-HOGKFDNTSA-N 1 2 500.382 5.101 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000102550606 554961769 /nfs/dbraw/zinc/96/17/69/554961769.db2.gz GHDQPNUKBRKSTN-ZHJYXLETSA-N 1 2 559.663 5.152 50 30 KKEALO Cc1cc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc(Cl)n1 ZINC000102552166 554962529 /nfs/dbraw/zinc/96/25/29/554962529.db2.gz AZUCLOXZXMEOGW-GDLZYMKVSA-N 1 2 544.099 5.231 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102553433 554963176 /nfs/dbraw/zinc/96/31/76/554963176.db2.gz XINQQCBPBZFJNY-PLQDCEFPSA-N 1 2 593.680 5.696 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102689449 555007745 /nfs/dbraw/zinc/00/77/45/555007745.db2.gz QORCTSBGWYPVNN-WGGXKBPPSA-N 1 2 575.662 5.134 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)cc2)c1 ZINC000102698463 555012150 /nfs/dbraw/zinc/01/21/50/555012150.db2.gz GTQTYBSQQSIGNM-TXTDGAROSA-N 1 2 525.580 5.422 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102732544 555024152 /nfs/dbraw/zinc/02/41/52/555024152.db2.gz ZBVZZQHAMZVUFM-TXTDGAROSA-N 1 2 542.035 5.936 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102732544 555024156 /nfs/dbraw/zinc/02/41/56/555024156.db2.gz ZBVZZQHAMZVUFM-TXTDGAROSA-N 1 2 542.035 5.936 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770773 555058057 /nfs/dbraw/zinc/05/80/57/555058057.db2.gz XBCYGHQJRDOKSI-JEFHYQBXSA-N 1 2 512.393 5.025 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102770773 555058059 /nfs/dbraw/zinc/05/80/59/555058059.db2.gz XBCYGHQJRDOKSI-JEFHYQBXSA-N 1 2 512.393 5.025 50 30 KKEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102794901 555071230 /nfs/dbraw/zinc/07/12/30/555071230.db2.gz DPCJMOPOADEJOS-RUZDIDTESA-N 1 2 564.029 5.495 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102797483 555071839 /nfs/dbraw/zinc/07/18/39/555071839.db2.gz SGRRZUOUMGEQOO-UUALVTFQSA-N 1 2 509.562 5.196 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102797483 555071842 /nfs/dbraw/zinc/07/18/42/555071842.db2.gz SGRRZUOUMGEQOO-UUALVTFQSA-N 1 2 509.562 5.196 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000102866394 555095756 /nfs/dbraw/zinc/09/57/56/555095756.db2.gz BURADZJQMZYIPG-MIOXIQPJSA-N 1 2 595.523 6.025 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102874616 555104895 /nfs/dbraw/zinc/10/48/95/555104895.db2.gz PWWOIDQTPBRTJY-MIOXIQPJSA-N 1 2 548.724 5.615 50 30 KKEALO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102875397 555105477 /nfs/dbraw/zinc/10/54/77/555105477.db2.gz ZPCOWYFGCHHAAP-WGGXKBPPSA-N 1 2 565.626 5.069 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000102879174 555108390 /nfs/dbraw/zinc/10/83/90/555108390.db2.gz AMWADMNUOYWRIP-KFLIVHAJSA-N 1 2 584.713 6.110 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102880443 555109282 /nfs/dbraw/zinc/10/92/82/555109282.db2.gz IDDWEIBADOMXLZ-NPJIAGGLSA-N 1 2 533.496 6.100 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102899306 555138849 /nfs/dbraw/zinc/13/88/49/555138849.db2.gz MFWFIHNKYWZJBQ-YJMWBXFMSA-N 1 2 559.663 5.296 50 30 KKEALO O=S(=O)(/N=C(\c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000102939870 555168456 /nfs/dbraw/zinc/16/84/56/555168456.db2.gz QXGMFZORLNVTLT-NHQGMKOOSA-N 1 2 513.638 5.368 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]CC)C2=O)cc1 ZINC000103026479 555216404 /nfs/dbraw/zinc/21/64/04/555216404.db2.gz CHMNSHKZUUCHOV-QFIPXVFZSA-N 1 2 521.605 6.327 50 30 KKEALO N#CCc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103030213 555218686 /nfs/dbraw/zinc/21/86/86/555218686.db2.gz DUVBNXCSKKQGFS-HHHXNRCGSA-N 1 2 557.016 6.532 50 30 KKEALO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000103113350 555286398 /nfs/dbraw/zinc/28/63/98/555286398.db2.gz LXPYFUZVOIJXIA-LJAQVGFWSA-N 1 2 585.173 6.742 50 30 KKEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000103421785 555402862 /nfs/dbraw/zinc/40/28/62/555402862.db2.gz MDEQYCPCVVMQIJ-UHFFFAOYSA-N 1 2 533.657 5.046 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000103521390 555426583 /nfs/dbraw/zinc/42/65/83/555426583.db2.gz KADKFKIVIXTPDQ-XWSGIVAFSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000103521390 555426585 /nfs/dbraw/zinc/42/65/85/555426585.db2.gz KADKFKIVIXTPDQ-XWSGIVAFSA-N 1 2 581.628 5.579 50 30 KKEALO COc1c(I)cc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)cc1I ZINC000150411328 571483790 /nfs/dbraw/zinc/48/37/90/571483790.db2.gz ZUCNWUZFVAHXGX-QFIPXVFZSA-N 1 2 647.254 6.535 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150436314 571496178 /nfs/dbraw/zinc/49/61/78/571496178.db2.gz SBSWJWUNUHQIFJ-CXNUKBDRSA-N 1 2 620.492 6.877 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150436314 571496180 /nfs/dbraw/zinc/49/61/80/571496180.db2.gz SBSWJWUNUHQIFJ-CXNUKBDRSA-N 1 2 620.492 6.877 50 30 KKEALO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1 ZINC000263586046 572121707 /nfs/dbraw/zinc/12/17/07/572121707.db2.gz PEXWYUVQCVRWNA-GDLZYMKVSA-N 1 2 607.744 6.355 50 30 KKEALO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1 ZINC000263586046 572121712 /nfs/dbraw/zinc/12/17/12/572121712.db2.gz PEXWYUVQCVRWNA-GDLZYMKVSA-N 1 2 607.744 6.355 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253371251 572282093 /nfs/dbraw/zinc/28/20/93/572282093.db2.gz AQZJVQCZOOMNBR-BRQNREJHSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253371251 572282095 /nfs/dbraw/zinc/28/20/95/572282095.db2.gz AQZJVQCZOOMNBR-BRQNREJHSA-N 1 2 596.639 5.962 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@H+](C)CC3)OCO2 ZINC000253531163 572298764 /nfs/dbraw/zinc/29/87/64/572298764.db2.gz MCUPXNVFHLLYNR-ZPRLKFAGSA-N 1 2 531.693 5.219 50 30 KKEALO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)[N@@H+](C)CC3)OCO2 ZINC000253531163 572298766 /nfs/dbraw/zinc/29/87/66/572298766.db2.gz MCUPXNVFHLLYNR-ZPRLKFAGSA-N 1 2 531.693 5.219 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)C(C)(C)C)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101341755 1070957557 /nfs/dbraw/zinc/95/75/57/1070957557.db2.gz SWXMYIQSHYQROL-ZULBXXEESA-N 1 2 532.640 5.965 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)C(C)(C)C)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101341755 1070957566 /nfs/dbraw/zinc/95/75/66/1070957566.db2.gz SWXMYIQSHYQROL-ZULBXXEESA-N 1 2 532.640 5.965 50 30 KKEALO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH]c[nH+]3)c2=O)cc1 ZINC000888089728 1071062033 /nfs/dbraw/zinc/06/20/33/1071062033.db2.gz CEFWXIGJLQSLNP-RUZDIDTESA-N 1 2 509.647 5.262 50 30 KKEALO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH+]c[nH]3)c2=O)cc1 ZINC000888089728 1071062048 /nfs/dbraw/zinc/06/20/48/1071062048.db2.gz CEFWXIGJLQSLNP-RUZDIDTESA-N 1 2 509.647 5.262 50 30 KKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000703005 551530238 /nfs/dbraw/zinc/53/02/38/551530238.db2.gz IQZANUNCHUPQIW-PMERELPUSA-N 1 2 552.627 5.312 50 30 KKEALO O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(OCC[NH+]3CCOCC3)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)O2 ZINC000001269394 551634366 /nfs/dbraw/zinc/63/43/66/551634366.db2.gz QZZCZVJCDCJUIJ-FQLXRVMXSA-N 1 2 575.705 6.313 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000001449447 551674885 /nfs/dbraw/zinc/67/48/85/551674885.db2.gz ODSXENMGYSKLGG-JOCHJYFZSA-N 1 2 544.833 5.366 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000001449447 551674888 /nfs/dbraw/zinc/67/48/88/551674888.db2.gz ODSXENMGYSKLGG-JOCHJYFZSA-N 1 2 544.833 5.366 50 30 KKEALO COc1ccc(Cl)cc1C[NH+]1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000005354641 552498299 /nfs/dbraw/zinc/49/82/99/552498299.db2.gz AGEXTKRPVKHJSU-UHFFFAOYSA-N 1 2 570.524 6.896 50 30 KKEALO COc1ccc(/N=C2\S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000008395855 552993884 /nfs/dbraw/zinc/99/38/84/552993884.db2.gz UISBXACRAQTQAE-IPROEFJPSA-N 1 2 561.711 6.880 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000008440934 553039019 /nfs/dbraw/zinc/03/90/19/553039019.db2.gz QYCIBPCTVFHBBU-MUUNZHRXSA-N 1 2 591.502 5.329 50 30 KKEALO Cc1c(C(=O)ONC(=[NH2+])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2cc(C(C)(C)C)sc12 ZINC000008618126 553102719 /nfs/dbraw/zinc/10/27/19/553102719.db2.gz SCFQJIVMKVKEDE-UHFFFAOYSA-N 1 2 508.509 7.084 50 30 KKEALO CCOc1ccc(NC(=[NH+]Cc2ccc3c(c2)OCO3)S[C@H]2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000008690313 553117429 /nfs/dbraw/zinc/11/74/29/553117429.db2.gz MYVJHZSNQHDWSO-SANMLTNESA-N 1 2 547.633 5.055 50 30 aggregator KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009043392 553202933 /nfs/dbraw/zinc/20/29/33/553202933.db2.gz VFJPFTHRPIAHPP-QHCPKHFHSA-N 1 2 514.409 5.647 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009043392 553202934 /nfs/dbraw/zinc/20/29/34/553202934.db2.gz VFJPFTHRPIAHPP-QHCPKHFHSA-N 1 2 514.409 5.647 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009175794 553216046 /nfs/dbraw/zinc/21/60/46/553216046.db2.gz VFJPFTHRPIAHPP-HSZRJFAPSA-N 1 2 514.409 5.647 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009175794 553216049 /nfs/dbraw/zinc/21/60/49/553216049.db2.gz VFJPFTHRPIAHPP-HSZRJFAPSA-N 1 2 514.409 5.647 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 ZINC000009354187 553245730 /nfs/dbraw/zinc/24/57/30/553245730.db2.gz GFLDJKGHCIPUFS-DFXXOVSGSA-N 1 2 514.622 5.043 50 30 KKEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009380431 553251758 /nfs/dbraw/zinc/25/17/58/553251758.db2.gz XEBIEVWRYVPJLF-QHCPKHFHSA-N 1 2 508.416 5.438 50 30 KKEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009380431 553251761 /nfs/dbraw/zinc/25/17/61/553251761.db2.gz XEBIEVWRYVPJLF-QHCPKHFHSA-N 1 2 508.416 5.438 50 30 KKEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1Br ZINC000012462178 553367095 /nfs/dbraw/zinc/36/70/95/553367095.db2.gz CUVAMYGNWSQCQL-IKPAITLHSA-N 1 2 502.456 6.137 50 30 KKEALO Cc1cc(I)ccc1/N=C1/c2ccccc2N(C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000016282078 553558306 /nfs/dbraw/zinc/55/83/06/553558306.db2.gz UWVFNBPUWAQYEO-PNHLSOANSA-N 1 2 507.375 5.083 50 30 KKEALO Cc1cc(I)ccc1/N=C1/c2ccccc2N(C[N@H+]2CCc3ccccc3C2)C1=O ZINC000016282078 553558307 /nfs/dbraw/zinc/55/83/07/553558307.db2.gz UWVFNBPUWAQYEO-PNHLSOANSA-N 1 2 507.375 5.083 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(O)cc2)cc1 ZINC000017196774 553590169 /nfs/dbraw/zinc/59/01/69/553590169.db2.gz SZICAGVRBYQZMZ-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(O)cc2)cc1 ZINC000017196774 553590172 /nfs/dbraw/zinc/59/01/72/553590172.db2.gz SZICAGVRBYQZMZ-NDEPHWFRSA-N 1 2 523.589 5.145 50 30 KKEALO COc1c2c(cc3c1[C@@H](C#CCOc1cc4c(cc1C(C)(C)C)oc1c4CCCC1)[N@H+](C)CC3)OCO2 ZINC000020410580 553645898 /nfs/dbraw/zinc/64/58/98/553645898.db2.gz DWNLKPNALZNWCU-HSZRJFAPSA-N 1 2 501.623 5.958 50 30 biogenic KKEALO COc1c2c(cc3c1[C@@H](C#CCOc1cc4c(cc1C(C)(C)C)oc1c4CCCC1)[N@@H+](C)CC3)OCO2 ZINC000020410580 553645900 /nfs/dbraw/zinc/64/59/00/553645900.db2.gz DWNLKPNALZNWCU-HSZRJFAPSA-N 1 2 501.623 5.958 50 30 biogenic KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000085994168 553692869 /nfs/dbraw/zinc/69/28/69/553692869.db2.gz PBHFSZWKNHEKBL-NDEPHWFRSA-N 1 2 507.590 5.439 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1 ZINC000085994168 553692870 /nfs/dbraw/zinc/69/28/70/553692870.db2.gz PBHFSZWKNHEKBL-NDEPHWFRSA-N 1 2 507.590 5.439 50 30 KKEALO O=[N+]([O-])c1ccc(O/N=C(/C[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000095660875 553706765 /nfs/dbraw/zinc/70/67/65/553706765.db2.gz FEUZRDBDMFSFIU-GXVXDJONSA-N 1 2 558.594 6.868 50 30 KKEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096295715 553748387 /nfs/dbraw/zinc/74/83/87/553748387.db2.gz YHBZXNNXEKIFGP-HSZRJFAPSA-N 1 2 524.415 5.101 50 30 KKEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096295715 553748390 /nfs/dbraw/zinc/74/83/90/553748390.db2.gz YHBZXNNXEKIFGP-HSZRJFAPSA-N 1 2 524.415 5.101 50 30 KKEALO CCCCCCCCCCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)c(F)c21 ZINC000097944972 553770637 /nfs/dbraw/zinc/77/06/37/553770637.db2.gz AJDFUJBQUMHNRP-UHFFFAOYSA-N 1 2 505.650 6.089 50 30 KKEALO O=C(N1CC[NH+](Cc2ccccc2)CC1)C(F)(F)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 ZINC000097949220 553800519 /nfs/dbraw/zinc/80/05/19/553800519.db2.gz BZWKZJNCVSFSEY-UHFFFAOYSA-N 1 2 672.326 6.976 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)cc2)c1 ZINC000097952568 553816656 /nfs/dbraw/zinc/81/66/56/553816656.db2.gz GKUMZANCHSRNEG-MUUNZHRXSA-N 1 2 542.035 6.093 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)cc2)c1 ZINC000097952568 553816657 /nfs/dbraw/zinc/81/66/57/553816657.db2.gz GKUMZANCHSRNEG-MUUNZHRXSA-N 1 2 542.035 6.093 50 30 KKEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952604 553816959 /nfs/dbraw/zinc/81/69/59/553816959.db2.gz CZCRITUEPQRFLD-SSEXGKCCSA-N 1 2 535.644 6.002 50 30 KKEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952604 553816962 /nfs/dbraw/zinc/81/69/62/553816962.db2.gz CZCRITUEPQRFLD-SSEXGKCCSA-N 1 2 535.644 6.002 50 30 KKEALO Cc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(OC(F)(F)Cl)cc3)=[NH+]CCc3ccccc3)C2=O)c(C)c1 ZINC000097966142 553907404 /nfs/dbraw/zinc/90/74/04/553907404.db2.gz VSYDXTCZUVFPLJ-XMMPIXPASA-N 1 2 558.050 6.356 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Br)c1 ZINC000097966874 553911545 /nfs/dbraw/zinc/91/15/45/553911545.db2.gz DXYJHNMWZWDCJK-LJAQVGFWSA-N 1 2 605.529 5.637 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000097966913 553911982 /nfs/dbraw/zinc/91/19/82/553911982.db2.gz HEEQRHZPHKVVPP-LJAQVGFWSA-N 1 2 544.623 5.014 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000097967096 553913989 /nfs/dbraw/zinc/91/39/89/553913989.db2.gz VJOIBDUYMQIKCH-LJAQVGFWSA-N 1 2 548.724 5.628 50 30 KKEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097968786 553934337 /nfs/dbraw/zinc/93/43/37/553934337.db2.gz ULWYYPBIFOCBNK-PMERELPUSA-N 1 2 540.660 5.183 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097970465 553954634 /nfs/dbraw/zinc/95/46/34/553954634.db2.gz BRPKTQXYDFBSKG-RCRUUEGKSA-N 1 2 573.690 5.843 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097970702 553957567 /nfs/dbraw/zinc/95/75/67/553957567.db2.gz WZKVPONGTKWLDM-PBBNMVCDSA-N 1 2 559.663 5.453 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097970686 553957601 /nfs/dbraw/zinc/95/76/01/553957601.db2.gz GHPPAQVVACKCTE-UGDMGKLASA-N 1 2 579.653 5.463 50 30 KKEALO FC(F)(F)C(F)(F)C(F)(F)Sc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000097983777 554011705 /nfs/dbraw/zinc/01/17/05/554011705.db2.gz OVLRWZCVLSHIAM-OAHLLOKOSA-N 1 2 547.587 5.991 50 30 KKEALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccc(CC#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915615 554029801 /nfs/dbraw/zinc/02/98/01/554029801.db2.gz ASFIUMJQZLBETJ-MUUNZHRXSA-N 1 2 519.045 5.522 50 30 KKEALO CC[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000098003552 554055093 /nfs/dbraw/zinc/05/50/93/554055093.db2.gz KNNQBDQWPUNFQK-INIZCTEOSA-N 1 2 579.794 5.312 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Br)c3)cc2)c1 ZINC000098046676 554142325 /nfs/dbraw/zinc/14/23/25/554142325.db2.gz HMIJEMRUCHMAQH-NDEPHWFRSA-N 1 2 586.486 6.202 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Br)c3)cc2)c1 ZINC000098046676 554142328 /nfs/dbraw/zinc/14/23/28/554142328.db2.gz HMIJEMRUCHMAQH-NDEPHWFRSA-N 1 2 586.486 6.202 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047699 554155010 /nfs/dbraw/zinc/15/50/10/554155010.db2.gz KSOHJBXGUONWTN-GDLZYMKVSA-N 1 2 572.061 6.183 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047699 554155012 /nfs/dbraw/zinc/15/50/12/554155012.db2.gz KSOHJBXGUONWTN-GDLZYMKVSA-N 1 2 572.061 6.183 50 30 KKEALO O=C(C1=C(O)C(=O)N(C[C@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000098048187 554160496 /nfs/dbraw/zinc/16/04/96/554160496.db2.gz PRYWGYKBWHPMHY-VPUSJEBWSA-N 1 2 553.461 6.938 50 30 KKEALO CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=[NH+]/Cc3cccc4ccccc43)c3ccccc32)cc1 ZINC000100039296 554191829 /nfs/dbraw/zinc/19/18/29/554191829.db2.gz GCZGRNHNZZPSJD-XQYIRPNZSA-N 1 2 562.669 7.060 50 30 KKEALO O=C1C[C@@H](SC(Nc2cc(Cl)cc(Cl)c2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000100090239 554210638 /nfs/dbraw/zinc/21/06/38/554210638.db2.gz PYQVPCOTFKVVQM-JOCHJYFZSA-N 1 2 582.431 6.777 50 30 KKEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000100090343 554210673 /nfs/dbraw/zinc/21/06/73/554210673.db2.gz UTDSJHSCOFBLQR-JOCHJYFZSA-N 1 2 543.523 5.157 50 30 KKEALO O=C1C[C@H](SC(Nc2ccc(OC(F)(F)Cl)cc2)=[NH+]Cc2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000100091766 554212273 /nfs/dbraw/zinc/21/22/73/554212273.db2.gz GKGQUALCWFFNKH-NRFANRHFSA-N 1 2 584.859 7.004 50 30 KKEALO COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000050860559 554327790 /nfs/dbraw/zinc/32/77/90/554327790.db2.gz CXDXRPHWNFNHJJ-UHFFFAOYSA-N 1 2 536.463 5.402 50 30 KKEALO CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000053306384 554333888 /nfs/dbraw/zinc/33/38/88/554333888.db2.gz DBRRNZRFFTUACS-UHFFFAOYSA-N 1 2 543.762 6.716 50 30 KKEALO CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000053306384 554333891 /nfs/dbraw/zinc/33/38/91/554333891.db2.gz DBRRNZRFFTUACS-UHFFFAOYSA-N 1 2 543.762 6.716 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000053319173 554336551 /nfs/dbraw/zinc/33/65/51/554336551.db2.gz YZZUGFSKWBIGIZ-AREMUKBSSA-N 1 2 539.459 6.021 50 30 KKEALO O=C1C=CC(=[NH+]Nc2cccc3ccccc32)C=C1C=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000100599447 554431322 /nfs/dbraw/zinc/43/13/22/554431322.db2.gz OIXJEODMDQBTGJ-GGFWSZRHSA-N 1 2 535.656 6.572 50 30 KKEALO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1C=NNc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000100602206 554431858 /nfs/dbraw/zinc/43/18/58/554431858.db2.gz TUVHWKHGDPSRHX-IGIXHHFPSA-N 1 2 525.539 5.658 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000100672104 554442027 /nfs/dbraw/zinc/44/20/27/554442027.db2.gz NRAPPFJVURLICB-WJOKGBTCSA-N 1 2 570.686 5.877 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000100672106 554442032 /nfs/dbraw/zinc/44/20/32/554442032.db2.gz NRAPPFJVURLICB-HKBQPEDESA-N 1 2 570.686 5.877 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2n(C[C@H](O)c2ccc(OC)c(OC)c2)c1=[NH2+] ZINC000100699951 554451441 /nfs/dbraw/zinc/45/14/41/554451441.db2.gz ZNUJGYAWVAHUHN-PMERELPUSA-N 1 2 537.789 8.154 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2n(C[C@@H](O)COc2ccccc2)c1=[NH2+] ZINC000100701174 554451678 /nfs/dbraw/zinc/45/16/78/554451678.db2.gz DLMMJRWNJITSNT-MUUNZHRXSA-N 1 2 507.763 7.843 50 30 KKEALO N#Cc1ccc(-c2cc(-c3ccc(Nc4cc[nH+]c5cc(C(F)(F)F)ccc45)cc3)[nH]c(=O)c2C#N)cc1 ZINC000066088677 554527933 /nfs/dbraw/zinc/52/79/33/554527933.db2.gz KRFPHLQUMYAIJY-UHFFFAOYSA-N 1 2 507.475 6.763 50 30 KKEALO CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1/[NH+]=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C ZINC000101145446 554655924 /nfs/dbraw/zinc/65/59/24/554655924.db2.gz IJFFARBIZKKZOA-PVKOWITJSA-N 1 2 606.921 7.255 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312855 554720860 /nfs/dbraw/zinc/72/08/60/554720860.db2.gz WUPCBLURMQWBCY-HATVSKDLSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312855 554720862 /nfs/dbraw/zinc/72/08/62/554720862.db2.gz WUPCBLURMQWBCY-HATVSKDLSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312872 554721079 /nfs/dbraw/zinc/72/10/79/554721079.db2.gz VXPJRFYCQQVTRA-UOWMXVQPSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101312872 554721081 /nfs/dbraw/zinc/72/10/81/554721081.db2.gz VXPJRFYCQQVTRA-UOWMXVQPSA-N 1 2 570.620 6.372 50 30 KKEALO Cc1nc(Sc2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000101346065 554737364 /nfs/dbraw/zinc/73/73/64/554737364.db2.gz AAIIJPUKZHAXRI-QHCPKHFHSA-N 1 2 570.136 5.557 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OCC#N)cc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@@H+]32)cc1 ZINC000101671015 554824459 /nfs/dbraw/zinc/82/44/59/554824459.db2.gz KADKFKIVIXTPDQ-UOWMXVQPSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OCC#N)cc3)[C@]3(c4ccccc4NC3=O)[C@H]3c4ccccc4C=C[N@H+]32)cc1 ZINC000101671015 554824460 /nfs/dbraw/zinc/82/44/60/554824460.db2.gz KADKFKIVIXTPDQ-UOWMXVQPSA-N 1 2 581.628 5.579 50 30 KKEALO CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102076654 554874878 /nfs/dbraw/zinc/87/48/78/554874878.db2.gz AAULGPJBJLMINA-XKHRQMKWSA-N 1 2 529.637 5.143 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc(Br)c1 ZINC000102506455 554944593 /nfs/dbraw/zinc/94/45/93/554944593.db2.gz IBHMEEXIVIBLNP-TXTDGAROSA-N 1 2 577.519 6.100 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000102520578 554949705 /nfs/dbraw/zinc/94/97/05/554949705.db2.gz NYTKUPGSCQKRFZ-MIOXIQPJSA-N 1 2 595.523 6.025 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000102532464 554954427 /nfs/dbraw/zinc/95/44/27/554954427.db2.gz ZMJWDWWDHBXDTB-MOBKVPTQSA-N 1 2 544.833 5.210 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000102532464 554954429 /nfs/dbraw/zinc/95/44/29/554954429.db2.gz ZMJWDWWDHBXDTB-MOBKVPTQSA-N 1 2 544.833 5.210 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102559146 554966494 /nfs/dbraw/zinc/96/64/94/554966494.db2.gz WKVNYRAWKOVRQD-YELMDPSYSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102559146 554966498 /nfs/dbraw/zinc/96/64/98/554966498.db2.gz WKVNYRAWKOVRQD-YELMDPSYSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102563266 554968844 /nfs/dbraw/zinc/96/88/44/554968844.db2.gz BXQHQUBNEOHPCP-ZHJYXLETSA-N 1 2 535.600 5.511 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000102563266 554968848 /nfs/dbraw/zinc/96/88/48/554968848.db2.gz BXQHQUBNEOHPCP-ZHJYXLETSA-N 1 2 535.600 5.511 50 30 KKEALO Cc1c2ccccc2oc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000102641368 554990719 /nfs/dbraw/zinc/99/07/19/554990719.db2.gz UVOHGMMKQYDUNP-YTTGMZPUSA-N 1 2 548.687 5.929 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655442 554998320 /nfs/dbraw/zinc/99/83/20/554998320.db2.gz PZNROVYMGXBGRG-JEPDFCTISA-N 1 2 529.637 5.288 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655442 554998323 /nfs/dbraw/zinc/99/83/23/554998323.db2.gz PZNROVYMGXBGRG-JEPDFCTISA-N 1 2 529.637 5.288 50 30 KKEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102693032 555008871 /nfs/dbraw/zinc/00/88/71/555008871.db2.gz SCZVGXYOQQIGBT-VEZPTTSMSA-N 1 2 535.644 5.845 50 30 KKEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102693032 555008874 /nfs/dbraw/zinc/00/88/74/555008874.db2.gz SCZVGXYOQQIGBT-VEZPTTSMSA-N 1 2 535.644 5.845 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000102870427 555100765 /nfs/dbraw/zinc/10/07/65/555100765.db2.gz RVYPRPHDPFCKPS-DFXXOVSGSA-N 1 2 552.587 5.191 50 30 KKEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102874488 555104574 /nfs/dbraw/zinc/10/45/74/555104574.db2.gz DLSDNZZBUZFMIU-ZORLYMSLSA-N 1 2 570.686 5.117 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102874619 555104928 /nfs/dbraw/zinc/10/49/28/555104928.db2.gz PWWOIDQTPBRTJY-WGGXKBPPSA-N 1 2 548.724 5.615 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000102880021 555108973 /nfs/dbraw/zinc/10/89/73/555108973.db2.gz PNYUCUFISDPCLT-DFXXOVSGSA-N 1 2 507.590 5.283 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1 ZINC000102880021 555108975 /nfs/dbraw/zinc/10/89/75/555108975.db2.gz PNYUCUFISDPCLT-DFXXOVSGSA-N 1 2 507.590 5.283 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102884786 555114430 /nfs/dbraw/zinc/11/44/30/555114430.db2.gz ZGUBPBDPDDYIMP-ZHJYXLETSA-N 1 2 559.663 5.296 50 30 KKEALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000102885774 555116063 /nfs/dbraw/zinc/11/60/63/555116063.db2.gz XAAHMJFNHFNGNH-HVIPQOSHSA-N 1 2 538.692 5.028 50 30 KKEALO COc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc1F ZINC000102885756 555116106 /nfs/dbraw/zinc/11/61/06/555116106.db2.gz GZZDEVRCZLKACA-HKBQPEDESA-N 1 2 542.655 5.022 50 30 KKEALO CCCCCCCCCCCCCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1 ZINC000103000752 555200732 /nfs/dbraw/zinc/20/07/32/555200732.db2.gz AHHSQZGDZDMTAC-UHFFFAOYSA-N 1 2 542.736 7.093 50 30 KKEALO CCCCCCCCCCCCCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1 ZINC000103000752 555200735 /nfs/dbraw/zinc/20/07/35/555200735.db2.gz AHHSQZGDZDMTAC-UHFFFAOYSA-N 1 2 542.736 7.093 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(C(=O)OC)cc3)=[NH+]CC)C2=O)cc1 ZINC000103026466 555216317 /nfs/dbraw/zinc/21/63/17/555216317.db2.gz DIADREFGWHLGHW-HSZRJFAPSA-N 1 2 511.644 5.095 50 30 KKEALO N#Cc1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000103075388 555254986 /nfs/dbraw/zinc/25/49/86/555254986.db2.gz CQZBQYIEECFNTB-AREMUKBSSA-N 1 2 542.989 6.338 50 30 KKEALO Cc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000103424851 555405103 /nfs/dbraw/zinc/40/51/03/555405103.db2.gz HEHSACWVPPPREG-UHFFFAOYSA-N 1 2 561.711 5.663 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103532274 555432508 /nfs/dbraw/zinc/43/25/08/555432508.db2.gz SBSWJWUNUHQIFJ-NLCLVCPQSA-N 1 2 620.492 6.877 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103532274 555432512 /nfs/dbraw/zinc/43/25/12/555432512.db2.gz SBSWJWUNUHQIFJ-NLCLVCPQSA-N 1 2 620.492 6.877 50 30 KKEALO C[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/n6cc[nH+]c6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095563203 562763899 /nfs/dbraw/zinc/76/38/99/562763899.db2.gz UJWGXVFKSMAIRU-PLEYRKKSSA-N 1 2 582.833 8.098 50 30 KKEALO COc1ccccc1C=CC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000113564325 571440671 /nfs/dbraw/zinc/44/06/71/571440671.db2.gz UYYKUNPUAVKZBL-FWFQWLPWSA-N 1 2 585.751 5.059 50 30 KKEALO COc1c(I)cc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)cc1I ZINC000150411334 571483752 /nfs/dbraw/zinc/48/37/52/571483752.db2.gz ZUCNWUZFVAHXGX-JOCHJYFZSA-N 1 2 647.254 6.535 50 30 KKEALO CCOC(=O)c1c(N=Cc2cc(I)cc(I)c2O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000245228927 572206002 /nfs/dbraw/zinc/20/60/02/572206002.db2.gz JECFBQKQYVNBEY-UHFFFAOYSA-N 1 2 672.326 6.149 50 30 KKEALO CCOC(=O)c1c(N=Cc2cc(I)cc(I)c2O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000245228927 572206003 /nfs/dbraw/zinc/20/60/03/572206003.db2.gz JECFBQKQYVNBEY-UHFFFAOYSA-N 1 2 672.326 6.149 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000248137264 572255153 /nfs/dbraw/zinc/25/51/53/572255153.db2.gz NOBDXYGCCIQULC-ZPULPCPSSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000248137264 572255154 /nfs/dbraw/zinc/25/51/54/572255154.db2.gz NOBDXYGCCIQULC-ZPULPCPSSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000248147214 572255453 /nfs/dbraw/zinc/25/54/53/572255453.db2.gz TWASYXLAYVVVEI-BRQNREJHSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000248147214 572255454 /nfs/dbraw/zinc/25/54/54/572255454.db2.gz TWASYXLAYVVVEI-BRQNREJHSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253371252 572282205 /nfs/dbraw/zinc/28/22/05/572282205.db2.gz AQZJVQCZOOMNBR-ZPULPCPSSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)[N@H+]3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253371252 572282206 /nfs/dbraw/zinc/28/22/06/572282206.db2.gz AQZJVQCZOOMNBR-ZPULPCPSSA-N 1 2 596.639 5.962 50 30 KKEALO CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000253388496 572282938 /nfs/dbraw/zinc/28/29/38/572282938.db2.gz YZTXXSCFLBMQBH-SUQJOJFXSA-N 1 2 806.954 5.365 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@H+]23)cc1 ZINC000253487411 572290543 /nfs/dbraw/zinc/29/05/43/572290543.db2.gz KADKFKIVIXTPDQ-URURZURFSA-N 1 2 581.628 5.579 50 30 KKEALO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OCC#N)cc3)[C@]3(c4ccccc4NC3=O)[C@@H]3c4ccccc4C=C[N@@H+]23)cc1 ZINC000253487411 572290544 /nfs/dbraw/zinc/29/05/44/572290544.db2.gz KADKFKIVIXTPDQ-URURZURFSA-N 1 2 581.628 5.579 50 30 KKEALO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH]c[nH+]3)c2=O)cc1 ZINC000888089729 1071061748 /nfs/dbraw/zinc/06/17/48/1071061748.db2.gz CEFWXIGJLQSLNP-VWLOTQADSA-N 1 2 509.647 5.262 50 30 KKEALO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH+]c[nH]3)c2=O)cc1 ZINC000888089729 1071061765 /nfs/dbraw/zinc/06/17/65/1071061765.db2.gz CEFWXIGJLQSLNP-VWLOTQADSA-N 1 2 509.647 5.262 50 30 KKEALO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)[NH+]=C1N=CNN1[C@H]2c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1 ZINC000824739451 1071286156 /nfs/dbraw/zinc/28/61/56/1071286156.db2.gz PUUCRYVHVRGFFN-BHCPRWRFSA-N 1 2 685.133 5.059 50 30 KKEALO COC(=O)c1ccc(N2C(=O)C[C@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000008425810 553016548 /nfs/dbraw/zinc/01/65/48/553016548.db2.gz SOERTBMTIWHFAJ-VWLOTQADSA-N 1 2 615.630 5.394 50 30 KKEALO COC(=O)C1=C(C(=O)O/C(NC2CCCCC2)=[NH+]\C2CCCCC2)C=CC=C2C(C)=CC(C)=CC(C)=C21 ZINC000008431203 553022688 /nfs/dbraw/zinc/02/26/88/553022688.db2.gz BRYLTFPYKLVUMJ-UHFFFAOYSA-N 1 2 504.671 6.329 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000008441298 553040450 /nfs/dbraw/zinc/04/04/50/553040450.db2.gz ZUCYKRLNNMDDBJ-NDEPHWFRSA-N 1 2 543.620 5.731 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000008441299 553040459 /nfs/dbraw/zinc/04/04/59/553040459.db2.gz XWOBBDBSFGDQLE-SSEXGKCCSA-N 1 2 563.610 5.886 50 30 KKEALO O=C(/C=C\c1ccc(OCC[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1)c1ccncc1 ZINC000008781921 553144730 /nfs/dbraw/zinc/14/47/30/553144730.db2.gz WCQPXYRPJHZUHB-UTCJRWHESA-N 1 2 516.951 5.246 50 30 KKEALO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1C=Nc1ccc(O)c(-c2nc3ccccc3o2)c1 ZINC000008935053 553193258 /nfs/dbraw/zinc/19/32/58/553193258.db2.gz ZGGDTUPSQGPFST-PILGNNSUSA-N 1 2 502.452 8.091 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292796 553235061 /nfs/dbraw/zinc/23/50/61/553235061.db2.gz CIZDZDPOHMSWPQ-PIKZIKFNSA-N 1 2 529.637 5.444 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009292796 553235063 /nfs/dbraw/zinc/23/50/63/553235063.db2.gz CIZDZDPOHMSWPQ-PIKZIKFNSA-N 1 2 529.637 5.444 50 30 KKEALO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009357836 553247263 /nfs/dbraw/zinc/24/72/63/553247263.db2.gz WCSFUJRSXGWBGX-RBTNQOKQSA-N 1 2 529.637 5.444 50 30 KKEALO Cc1c(/[NH+]=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013769096 553489215 /nfs/dbraw/zinc/48/92/15/553489215.db2.gz PRZVQCWZCXPSFN-NGQJREMFSA-N 1 2 511.629 6.591 50 30 KKEALO CC(C)(C)c1ccc(Oc2ccc(C=CC(=O)c3ccc(NC4=[NH+]CCCS4)cc3)cc2[N+](=O)[O-])cc1 ZINC000014360768 553514173 /nfs/dbraw/zinc/51/41/73/553514173.db2.gz OZCOFUMDLWNVSY-PJQLUOCWSA-N 1 2 515.635 7.295 50 30 KKEALO CC[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000017136178 553588733 /nfs/dbraw/zinc/58/87/33/553588733.db2.gz BZKCGFANOSMUNH-INIZCTEOSA-N 1 2 501.233 5.418 50 30 KKEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccc(C(C)(C)C)cc3)oc21 ZINC000020219372 553614765 /nfs/dbraw/zinc/61/47/65/553614765.db2.gz CLDSKYHRPCSWAC-AREMUKBSSA-N 1 2 532.637 5.040 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000096101694 553724299 /nfs/dbraw/zinc/72/42/99/553724299.db2.gz JIOHXACECLISJQ-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000096101694 553724301 /nfs/dbraw/zinc/72/43/01/553724301.db2.gz JIOHXACECLISJQ-HSZRJFAPSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101681 553724315 /nfs/dbraw/zinc/72/43/15/553724315.db2.gz CLNBSQSOEHLQRN-SANMLTNESA-N 1 2 501.627 5.638 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101681 553724316 /nfs/dbraw/zinc/72/43/16/553724316.db2.gz CLNBSQSOEHLQRN-SANMLTNESA-N 1 2 501.627 5.638 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101682 553724380 /nfs/dbraw/zinc/72/43/80/553724380.db2.gz CLNBSQSOEHLQRN-AREMUKBSSA-N 1 2 501.627 5.638 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101682 553724384 /nfs/dbraw/zinc/72/43/84/553724384.db2.gz CLNBSQSOEHLQRN-AREMUKBSSA-N 1 2 501.627 5.638 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccs3)cc2)c1 ZINC000096295714 553748462 /nfs/dbraw/zinc/74/84/62/553748462.db2.gz VRVBQWCBGWJYGO-SANMLTNESA-N 1 2 513.619 5.501 50 30 KKEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023445485 553779918 /nfs/dbraw/zinc/77/99/18/553779918.db2.gz OHJAKPDIZGQWMW-HHHXNRCGSA-N 1 2 524.448 5.590 50 30 KKEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)CC2)cc1 ZINC000025150136 553796108 /nfs/dbraw/zinc/79/61/08/553796108.db2.gz SXRDLIXPRJGPRV-UHFFFAOYSA-N 1 2 517.511 5.252 50 30 KKEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)c3)CC2)cc1 ZINC000025152096 553796982 /nfs/dbraw/zinc/79/69/82/553796982.db2.gz YHJKSKJIWXYBKY-UHFFFAOYSA-N 1 2 517.511 5.252 50 30 KKEALO CCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000097951377 553808509 /nfs/dbraw/zinc/80/85/09/553808509.db2.gz KHRMGROSDQGBAR-UHFFFAOYSA-N 1 2 513.770 9.989 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000097952219 553814236 /nfs/dbraw/zinc/81/42/36/553814236.db2.gz UXHWWQAFAIWGKL-MUUNZHRXSA-N 1 2 542.035 6.093 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000097952219 553814237 /nfs/dbraw/zinc/81/42/37/553814237.db2.gz UXHWWQAFAIWGKL-MUUNZHRXSA-N 1 2 542.035 6.093 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955611 553831980 /nfs/dbraw/zinc/83/19/80/553831980.db2.gz RMWCCLOOBRJDTN-KCWXNJEJSA-N 1 2 535.600 5.667 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000097955611 553831982 /nfs/dbraw/zinc/83/19/82/553831982.db2.gz RMWCCLOOBRJDTN-KCWXNJEJSA-N 1 2 535.600 5.667 50 30 KKEALO C[N@@H+]1CCc2c(sc(/N=C/c3cc(I)cc(I)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000097966340 553908449 /nfs/dbraw/zinc/90/84/49/553908449.db2.gz KEBVSQSXNANUBB-NUGSKGIGSA-N 1 2 624.282 5.357 50 30 KKEALO C[N@H+]1CCc2c(sc(/N=C/c3cc(I)cc(I)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000097966340 553908451 /nfs/dbraw/zinc/90/84/51/553908451.db2.gz KEBVSQSXNANUBB-NUGSKGIGSA-N 1 2 624.282 5.357 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097966897 553911432 /nfs/dbraw/zinc/91/14/32/553911432.db2.gz DGXCQHQFGBQNHU-DHUJRADRSA-N 1 2 618.730 6.667 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000097966918 553911939 /nfs/dbraw/zinc/91/19/39/553911939.db2.gz GGSZPINMMQFCSU-AREMUKBSSA-N 1 2 571.512 5.237 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)ccc1OCC(C)C ZINC000097967047 553913019 /nfs/dbraw/zinc/91/30/19/553913019.db2.gz LSQRGCCOAXAQCM-SANMLTNESA-N 1 2 571.512 5.093 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC ZINC000097967202 553915312 /nfs/dbraw/zinc/91/53/12/553915312.db2.gz PFNXADBMZQSIJS-GTYOFVGBSA-N 1 2 592.733 5.278 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000097969026 553935831 /nfs/dbraw/zinc/93/58/31/553935831.db2.gz UVBCXWLRVBVVKU-GDLZYMKVSA-N 1 2 544.623 5.014 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000097969422 553940827 /nfs/dbraw/zinc/94/08/27/553940827.db2.gz LFVQFIBNKGWUIU-PGUFJCEWSA-N 1 2 618.730 6.667 50 30 KKEALO CC(C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccccc1C#N ZINC000098020067 554116512 /nfs/dbraw/zinc/11/65/12/554116512.db2.gz BCRMVQBTRPZHGC-UHFFFAOYSA-N 1 2 533.503 6.828 50 30 KKEALO CC(C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)Cc1ccccc1C#N ZINC000098020067 554116513 /nfs/dbraw/zinc/11/65/13/554116513.db2.gz BCRMVQBTRPZHGC-UHFFFAOYSA-N 1 2 533.503 6.828 50 30 KKEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C[NH+]1CCC(C(N)=O)CC1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000098042787 554122402 /nfs/dbraw/zinc/12/24/02/554122402.db2.gz TZONEEZXUXMFGP-MHZLTWQESA-N 1 2 555.506 5.334 50 30 KKEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)[C@@H]2c2ccccc2F)cc1 ZINC000098048188 554160460 /nfs/dbraw/zinc/16/04/60/554160460.db2.gz PTJHTVUEJJBJII-XTEPFMGCSA-N 1 2 533.043 6.593 50 30 KKEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)C(=O)N1c1cccc(Br)c1 ZINC000100063223 554199254 /nfs/dbraw/zinc/19/92/54/554199254.db2.gz QBSBSCDEDXUALE-OAQYLSRUSA-N 1 2 528.859 5.945 50 30 KKEALO COc1ccc(CC[NH+]=C(Nc2ccc(F)cc2)S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000100076499 554204553 /nfs/dbraw/zinc/20/45/53/554204553.db2.gz GMPBMVQBGOGQNB-XMMPIXPASA-N 1 2 542.032 5.381 50 30 KKEALO CC[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000100092286 554212571 /nfs/dbraw/zinc/21/25/71/554212571.db2.gz KNNQBDQWPUNFQK-MRXNPFEDSA-N 1 2 579.794 5.312 50 30 KKEALO C[NH+]=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000100092320 554212698 /nfs/dbraw/zinc/21/26/98/554212698.db2.gz BHIBTDBQSBPKCI-CQSZACIVSA-N 1 2 524.760 5.330 50 30 KKEALO C=CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303420 554213409 /nfs/dbraw/zinc/21/34/09/554213409.db2.gz FVZVICCKVSOIQU-DEOSSOPVSA-N 1 2 505.590 5.525 50 30 KKEALO C=CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303420 554213411 /nfs/dbraw/zinc/21/34/11/554213411.db2.gz FVZVICCKVSOIQU-DEOSSOPVSA-N 1 2 505.590 5.525 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000053319174 554336666 /nfs/dbraw/zinc/33/66/66/554336666.db2.gz YZZUGFSKWBIGIZ-SANMLTNESA-N 1 2 539.459 6.021 50 30 KKEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000100675316 554443683 /nfs/dbraw/zinc/44/36/83/554443683.db2.gz PDXOORIDTDLTPU-LJAQVGFWSA-N 1 2 538.600 5.526 50 30 KKEALO CCCCCCCCCCCCCCCCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)c(Cl)c2)C1=N ZINC000100721939 554456029 /nfs/dbraw/zinc/45/60/29/554456029.db2.gz CXLWZRBQAOBLJA-UHFFFAOYSA-N 1 2 544.611 9.593 50 30 KKEALO CCCCCCCCCCCCCCCCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)c(Cl)c2)C1=N ZINC000100721939 554456034 /nfs/dbraw/zinc/45/60/34/554456034.db2.gz CXLWZRBQAOBLJA-UHFFFAOYSA-N 1 2 544.611 9.593 50 30 KKEALO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cccc(Br)c1 ZINC000101162880 554660306 /nfs/dbraw/zinc/66/03/06/554660306.db2.gz UTUSYGRKNZGBOQ-OAQYLSRUSA-N 1 2 566.290 5.227 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000101312884 554721101 /nfs/dbraw/zinc/72/11/01/554721101.db2.gz NOBDXYGCCIQULC-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)c1 ZINC000101312884 554721104 /nfs/dbraw/zinc/72/11/04/554721104.db2.gz NOBDXYGCCIQULC-RPWYQEBTSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318623 554725640 /nfs/dbraw/zinc/72/56/40/554725640.db2.gz VQEHAOYSKJJRBZ-UOWMXVQPSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318623 554725641 /nfs/dbraw/zinc/72/56/41/554725641.db2.gz VQEHAOYSKJJRBZ-UOWMXVQPSA-N 1 2 570.620 6.372 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102168909 554890887 /nfs/dbraw/zinc/89/08/87/554890887.db2.gz YFWITIXECHPITO-WGGXKBPPSA-N 1 2 548.724 5.471 50 30 KKEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102491401 554939366 /nfs/dbraw/zinc/93/93/66/554939366.db2.gz PDJFTSHUCOSDGS-IUKMQXEJSA-N 1 2 508.018 5.571 50 30 KKEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102491401 554939368 /nfs/dbraw/zinc/93/93/68/554939368.db2.gz PDJFTSHUCOSDGS-IUKMQXEJSA-N 1 2 508.018 5.571 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102516612 554948256 /nfs/dbraw/zinc/94/82/56/554948256.db2.gz MFMSVKGZPLEPIO-AYWGPLOBSA-N 1 2 514.409 5.491 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102516612 554948258 /nfs/dbraw/zinc/94/82/58/554948258.db2.gz MFMSVKGZPLEPIO-AYWGPLOBSA-N 1 2 514.409 5.491 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102648808 554994605 /nfs/dbraw/zinc/99/46/05/554994605.db2.gz YFPJOWOUSOIXAS-QOISPNJLSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102648808 554994609 /nfs/dbraw/zinc/99/46/09/554994609.db2.gz YFPJOWOUSOIXAS-QOISPNJLSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102648805 554994617 /nfs/dbraw/zinc/99/46/17/554994617.db2.gz YFPJOWOUSOIXAS-TVKWNQJWSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102648805 554994620 /nfs/dbraw/zinc/99/46/20/554994620.db2.gz YFPJOWOUSOIXAS-TVKWNQJWSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102656199 554999096 /nfs/dbraw/zinc/99/90/96/554999096.db2.gz WKVNYRAWKOVRQD-QOISPNJLSA-N 1 2 549.627 5.298 50 30 KKEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(OCc4ccccc4)cc3)ccc2O1 ZINC000102656199 554999100 /nfs/dbraw/zinc/99/91/00/554999100.db2.gz WKVNYRAWKOVRQD-QOISPNJLSA-N 1 2 549.627 5.298 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102711727 555016721 /nfs/dbraw/zinc/01/67/21/555016721.db2.gz YIPYHMUQTPHCSU-ZORLYMSLSA-N 1 2 549.671 6.406 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102711727 555016723 /nfs/dbraw/zinc/01/67/23/555016723.db2.gz YIPYHMUQTPHCSU-ZORLYMSLSA-N 1 2 549.671 6.406 50 30 KKEALO COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102718708 555019361 /nfs/dbraw/zinc/01/93/61/555019361.db2.gz CTEAHIFFHSMEHT-MIOXIQPJSA-N 1 2 537.616 5.291 50 30 KKEALO COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102718708 555019362 /nfs/dbraw/zinc/01/93/62/555019362.db2.gz CTEAHIFFHSMEHT-MIOXIQPJSA-N 1 2 537.616 5.291 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102731949 555023758 /nfs/dbraw/zinc/02/37/58/555023758.db2.gz XRTKZKRGLYWNIM-VEZPTTSMSA-N 1 2 540.660 5.026 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102732837 555024032 /nfs/dbraw/zinc/02/40/32/555024032.db2.gz SUSWHVQFGOLFJY-WGGXKBPPSA-N 1 2 521.617 5.591 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102732837 555024034 /nfs/dbraw/zinc/02/40/34/555024034.db2.gz SUSWHVQFGOLFJY-WGGXKBPPSA-N 1 2 521.617 5.591 50 30 KKEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Br)cc1 ZINC000102860433 555090628 /nfs/dbraw/zinc/09/06/28/555090628.db2.gz VVQKUKUPJKCYDM-TXTDGAROSA-N 1 2 577.519 6.100 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000102870290 555100360 /nfs/dbraw/zinc/10/03/60/555100360.db2.gz GXZCNOGQNJOKQX-TXTDGAROSA-N 1 2 552.587 5.191 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102893487 555131089 /nfs/dbraw/zinc/13/10/89/555131089.db2.gz XRBQOEPPYRKIIV-QOISPNJLSA-N 1 2 573.690 5.686 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000102896557 555136504 /nfs/dbraw/zinc/13/65/04/555136504.db2.gz NFRFIHANKJLNQM-FFMCZVIESA-N 1 2 579.653 5.306 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102932344 555160074 /nfs/dbraw/zinc/16/00/74/555160074.db2.gz HMULVJLCUYGMDF-KFLIVHAJSA-N 1 2 582.741 6.016 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(Cl)c(Cl)c3)=[NH+]CC)C2=O)cc1 ZINC000103026460 555216360 /nfs/dbraw/zinc/21/63/60/555216360.db2.gz BAHUYOQKZKOYIA-QFIPXVFZSA-N 1 2 522.498 6.615 50 30 KKEALO CC1(C)O[C@@H]2C[C@@](OCc3cccc(C(F)(F)F)c3)(C(=O)NCCCn3cc[nH+]c3)C[C@H](OCc3ccccc3C#N)[C@@H]2O1 ZINC000103360438 555364922 /nfs/dbraw/zinc/36/49/22/555364922.db2.gz XUIUVWSCQWBWBW-SMXDRTIVSA-N 1 2 612.649 5.135 50 30 KKEALO N#Cc1cccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1Cl ZINC000103429043 555412006 /nfs/dbraw/zinc/41/20/06/555412006.db2.gz VFIFRFSYHZREMK-MHZLTWQESA-N 1 2 545.058 5.324 50 30 KKEALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(S(=O)(=O)c5ccccc5C#N)CC4)n3c2)c1 ZINC000103432288 555413777 /nfs/dbraw/zinc/41/37/77/555413777.db2.gz IBNYMWMNQNMAFE-UHFFFAOYSA-N 1 2 595.700 5.584 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527762 571361798 /nfs/dbraw/zinc/36/17/98/571361798.db2.gz JMIJXPJYAZSMMS-KCQQKVKYSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527762 571361799 /nfs/dbraw/zinc/36/17/99/571361799.db2.gz JMIJXPJYAZSMMS-KCQQKVKYSA-N 1 2 586.047 6.224 50 30 KKEALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000105059703 571390595 /nfs/dbraw/zinc/39/05/95/571390595.db2.gz VHAXUNRWSMNADH-WGDIFIGCSA-N 1 2 613.599 6.245 50 30 KKEALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000105059703 571390596 /nfs/dbraw/zinc/39/05/96/571390596.db2.gz VHAXUNRWSMNADH-WGDIFIGCSA-N 1 2 613.599 6.245 50 30 KKEALO COc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)cc1 ZINC000113560576 571440002 /nfs/dbraw/zinc/44/00/02/571440002.db2.gz YHRMAINMSMGLQH-ATKXTZNESA-N 1 2 585.751 5.059 50 30 KKEALO COc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CC[NH+](Cc5ccccc5)CC4)C3=O)cc2)cc1 ZINC000113560577 571440077 /nfs/dbraw/zinc/44/00/77/571440077.db2.gz YHRMAINMSMGLQH-BCGVSBSESA-N 1 2 585.751 5.059 50 30 KKEALO O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)C[C@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000113563650 571440631 /nfs/dbraw/zinc/44/06/31/571440631.db2.gz MZMJVSHULRXWKO-OWNNABMUSA-N 1 2 624.615 6.357 50 30 KKEALO CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](Cc3[nH]c4ccccc4[nH+]3)c3ccc(F)cc3)C1=O)O2 ZINC000263585309 572117503 /nfs/dbraw/zinc/11/75/03/572117503.db2.gz HEBGSGPIICTNNX-YRCSAVHKSA-N 1 2 581.600 5.158 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000229622266 572157571 /nfs/dbraw/zinc/15/75/71/572157571.db2.gz XQCJEMARDAQIGG-JWXXLELASA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OC)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000229622266 572157576 /nfs/dbraw/zinc/15/75/76/572157576.db2.gz XQCJEMARDAQIGG-JWXXLELASA-N 1 2 582.656 6.242 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000252595009 572266924 /nfs/dbraw/zinc/26/69/24/572266924.db2.gz BXDOCGKLOGOSEV-WAACYZFNSA-N 1 2 542.856 9.164 50 30 KKEALO Cc1ccc(NC(=N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(Nc2ccc(C)cc2)=[NH+][C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000252595009 572266925 /nfs/dbraw/zinc/26/69/25/572266925.db2.gz BXDOCGKLOGOSEV-WAACYZFNSA-N 1 2 542.856 9.164 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253371328 572282173 /nfs/dbraw/zinc/28/21/73/572282173.db2.gz AWQGCAORDVFYKY-HXLKRRFRSA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000253371328 572282175 /nfs/dbraw/zinc/28/21/75/572282175.db2.gz AWQGCAORDVFYKY-HXLKRRFRSA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253372887 572282182 /nfs/dbraw/zinc/28/21/82/572282182.db2.gz HBEHZRFOSIHRIT-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253372887 572282183 /nfs/dbraw/zinc/28/21/83/572282183.db2.gz HBEHZRFOSIHRIT-MXMCVKMKSA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253377073 572282457 /nfs/dbraw/zinc/28/24/57/572282457.db2.gz VXPJRFYCQQVTRA-MXMCVKMKSA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253377073 572282458 /nfs/dbraw/zinc/28/24/58/572282458.db2.gz VXPJRFYCQQVTRA-MXMCVKMKSA-N 1 2 570.620 6.372 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000253487891 572291039 /nfs/dbraw/zinc/29/10/39/572291039.db2.gz SRROSFRNULPCOD-ACZXLBTNSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000253487891 572291040 /nfs/dbraw/zinc/29/10/40/572291040.db2.gz SRROSFRNULPCOD-ACZXLBTNSA-N 1 2 569.592 5.710 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000253487990 572291150 /nfs/dbraw/zinc/29/11/50/572291150.db2.gz VEJSMGTXERMBJZ-ZGFYEYRMSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000253487990 572291151 /nfs/dbraw/zinc/29/11/51/572291151.db2.gz VEJSMGTXERMBJZ-ZGFYEYRMSA-N 1 2 586.047 6.224 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291998 1070955652 /nfs/dbraw/zinc/95/56/52/1070955652.db2.gz KBGLNURFEFRFDV-NAPKFFDZSA-N 1 2 610.666 6.158 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291998 1070955657 /nfs/dbraw/zinc/95/56/57/1070955657.db2.gz KBGLNURFEFRFDV-NAPKFFDZSA-N 1 2 610.666 6.158 50 30 KKEALO O=C1C[C@H](c2ccccc2)CC2=C1C(c1ccc(OCC[NH+]3CCOCC3)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)O2 ZINC000001269393 551634327 /nfs/dbraw/zinc/63/43/27/551634327.db2.gz QZZCZVJCDCJUIJ-VMPREFPWSA-N 1 2 575.705 6.313 50 30 KKEALO CCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000001773235 551696915 /nfs/dbraw/zinc/69/69/15/551696915.db2.gz RTMXINYGXZAFRQ-UHFFFAOYSA-N 1 2 523.313 7.630 50 30 KKEALO CC(C)(C)C1CCC(/[NH+]=C/c2ccc(Br)cc2)(c2nnnn2C(c2ccccc2)c2ccccc2)CC1 ZINC000008400169 553003691 /nfs/dbraw/zinc/00/36/91/553003691.db2.gz CFEXNZKBDUKRHM-STKMKYKTSA-N 1 2 556.552 7.624 50 30 KKEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000008567679 553078055 /nfs/dbraw/zinc/07/80/55/553078055.db2.gz ZIPFJBKWMTUCIF-MUUNZHRXSA-N 1 2 541.579 5.278 50 30 KKEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000008567679 553078056 /nfs/dbraw/zinc/07/80/56/553078056.db2.gz ZIPFJBKWMTUCIF-MUUNZHRXSA-N 1 2 541.579 5.278 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008893077 553177044 /nfs/dbraw/zinc/17/70/44/553177044.db2.gz SJILFHRKTKJXMW-MHZLTWQESA-N 1 2 520.670 5.074 50 30 KKEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009046338 553203767 /nfs/dbraw/zinc/20/37/67/553203767.db2.gz RANIMPPFPPGAGJ-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009046338 553203768 /nfs/dbraw/zinc/20/37/68/553203768.db2.gz RANIMPPFPPGAGJ-QHCPKHFHSA-N 1 2 524.415 5.103 50 30 KKEALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000013655245 553480495 /nfs/dbraw/zinc/48/04/95/553480495.db2.gz NQXLLNZNYIGUAA-GNSIWFOTSA-N 1 2 500.389 5.115 50 30 KKEALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000013655245 553480499 /nfs/dbraw/zinc/48/04/99/553480499.db2.gz NQXLLNZNYIGUAA-GNSIWFOTSA-N 1 2 500.389 5.115 50 30 KKEALO CCC[NH+]1C/C(=C\c2c3ccccc3cc3ccccc32)C(=O)/C(=C/c2c3ccccc3cc3ccccc32)C1 ZINC000014920845 553521245 /nfs/dbraw/zinc/52/12/45/553521245.db2.gz CDFDORIEIAXVKE-WECXDZCISA-N 1 2 517.672 9.061 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)cc2)c1 ZINC000017044464 553587414 /nfs/dbraw/zinc/58/74/14/553587414.db2.gz XQNOMSGVPWSLMQ-NDEPHWFRSA-N 1 2 525.580 5.578 50 30 KKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)cc1-c1ccc(Cl)cc1 ZINC000073411000 553653944 /nfs/dbraw/zinc/65/39/44/553653944.db2.gz KZNANIOGPVFLQB-UHFFFAOYSA-N 1 2 516.910 7.545 50 30 KKEALO C(#CCN1CC[NH+](CC#CCOC(c2ccccc2)c2ccccc2)CC1)COC(c1ccccc1)c1ccccc1 ZINC000022789564 553750263 /nfs/dbraw/zinc/75/02/63/553750263.db2.gz OANBNOBZLYWVTR-UHFFFAOYSA-N 1 2 554.734 6.223 50 30 KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023447358 553780878 /nfs/dbraw/zinc/78/08/78/553780878.db2.gz SKTKSTIVGPYGHY-SANMLTNESA-N 1 2 524.448 5.590 50 30 KKEALO Cc1ccsc1C(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000023451320 553782228 /nfs/dbraw/zinc/78/22/28/553782228.db2.gz NQVUDWPIECZZOU-NDEPHWFRSA-N 1 2 514.695 5.244 50 30 KKEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080632 553788505 /nfs/dbraw/zinc/78/85/05/553788505.db2.gz NCSDADLZUZEZET-DEOSSOPVSA-N 1 2 529.475 5.466 50 30 KKEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)OCc2ccc(C#N)cc2)c1 ZINC000025144911 553794813 /nfs/dbraw/zinc/79/48/13/553794813.db2.gz WQNSTOCZOPQRST-LJAQVGFWSA-N 1 2 509.606 5.337 50 30 KKEALO CCCCCCCCCCCCCCCC(=O)Nc1c2c([nH+]c3ccccc31)N(Cc1ccccc1)CC2 ZINC000097949439 553802061 /nfs/dbraw/zinc/80/20/61/553802061.db2.gz DPOPLAMVKKGYBF-UHFFFAOYSA-N 1 2 513.770 9.217 50 30 KKEALO CCCCCCCCCCCCNC(=O)c1cn(CC)c2cc(N3CC[NH+](C)CC3)c(F)cc2c1=O ZINC000097949656 553802621 /nfs/dbraw/zinc/80/26/21/553802621.db2.gz UZMAXFTWAQIXGA-UHFFFAOYSA-N 1 2 500.703 5.563 50 30 KKEALO COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000097966750 553910025 /nfs/dbraw/zinc/91/00/25/553910025.db2.gz FORSEMNXOQCWEV-GDLZYMKVSA-N 1 2 553.615 5.153 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000097967097 553913872 /nfs/dbraw/zinc/91/38/72/553913872.db2.gz VJOIBDUYMQIKCH-GDLZYMKVSA-N 1 2 548.724 5.628 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCc1ccccc1 ZINC000097967471 553918826 /nfs/dbraw/zinc/91/88/26/553918826.db2.gz NMQJZRQLTASKJQ-JIYROHSKSA-N 1 2 593.680 5.853 50 30 KKEALO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1OCCC(C)C ZINC000097967501 553919449 /nfs/dbraw/zinc/91/94/49/553919449.db2.gz AXXGRNXMMXHESC-GDLZYMKVSA-N 1 2 575.662 5.147 50 30 KKEALO CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000033353285 553924161 /nfs/dbraw/zinc/92/41/61/553924161.db2.gz PGVDKVPYESUCEH-KKMKTNMSSA-N 1 2 578.326 6.464 50 30 KKEALO CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000033353285 553924166 /nfs/dbraw/zinc/92/41/66/553924166.db2.gz PGVDKVPYESUCEH-KKMKTNMSSA-N 1 2 578.326 6.464 50 30 KKEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000097968785 553934319 /nfs/dbraw/zinc/93/43/19/553934319.db2.gz ULWYYPBIFOCBNK-SSEXGKCCSA-N 1 2 540.660 5.183 50 30 KKEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000097969116 553936501 /nfs/dbraw/zinc/93/65/01/553936501.db2.gz KTFSYDFGTNASHI-LJAQVGFWSA-N 1 2 595.523 6.181 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000097969232 553938433 /nfs/dbraw/zinc/93/84/33/553938433.db2.gz XTZWOAGXJMDBTK-MUUNZHRXSA-N 1 2 552.587 5.347 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000097969353 553940239 /nfs/dbraw/zinc/94/02/39/553940239.db2.gz NUKNNXZQBCGWFU-NDEPHWFRSA-N 1 2 552.587 5.347 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000097969501 553941580 /nfs/dbraw/zinc/94/15/80/553941580.db2.gz CEQQSJHFERKWOX-LJAQVGFWSA-N 1 2 561.078 5.528 50 30 KKEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000097969537 553942282 /nfs/dbraw/zinc/94/22/82/553942282.db2.gz VGZMDPAGXGHGCR-AREMUKBSSA-N 1 2 561.506 5.637 50 30 KKEALO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000097970462 553954602 /nfs/dbraw/zinc/95/46/02/553954602.db2.gz BRPKTQXYDFBSKG-SMSORMJASA-N 1 2 573.690 5.843 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000097970920 553959652 /nfs/dbraw/zinc/95/96/52/553959652.db2.gz WBRYZUKEBRXREE-GDLZYMKVSA-N 1 2 595.523 6.181 50 30 KKEALO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1OCCC(C)C ZINC000097970976 553959967 /nfs/dbraw/zinc/95/99/67/553959967.db2.gz NTSJVBIVAZSVGP-FWUCURJTSA-N 1 2 592.733 5.134 50 30 KKEALO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000097971019 553960634 /nfs/dbraw/zinc/96/06/34/553960634.db2.gz YGUQMPGYUPUWJU-YTTGMZPUSA-N 1 2 582.741 6.172 50 30 KKEALO FC(F)(F)C(F)(F)C(F)(F)Sc1ccc(NC(=S)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000097983778 554011693 /nfs/dbraw/zinc/01/16/93/554011693.db2.gz OVLRWZCVLSHIAM-HNNXBMFYSA-N 1 2 547.587 5.991 50 30 KKEALO C[NH+]=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000098003553 554055077 /nfs/dbraw/zinc/05/50/77/554055077.db2.gz BHIBTDBQSBPKCI-AWEZNQCLSA-N 1 2 524.760 5.330 50 30 KKEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)[C@H]2c2ccccc2F)cc1 ZINC000098048189 554160541 /nfs/dbraw/zinc/16/05/41/554160541.db2.gz PTJHTVUEJJBJII-XCZPVHLTSA-N 1 2 533.043 6.593 50 30 KKEALO FC(F)(F)c1cnc(N=NCc2cccc(OCC[NH+]3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2)c(Cl)c1 ZINC000059503083 554399581 /nfs/dbraw/zinc/39/95/81/554399581.db2.gz YGRSRHGSLAXFAM-FPWVPGCSSA-N 1 2 607.386 6.468 50 30 KKEALO COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000100672643 554441890 /nfs/dbraw/zinc/44/18/90/554441890.db2.gz SZAGTLKGCFOYRK-PMERELPUSA-N 1 2 637.129 5.245 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000100678566 554445322 /nfs/dbraw/zinc/44/53/22/554445322.db2.gz SYHYBUCIWYHLQC-NDEPHWFRSA-N 1 2 599.486 6.012 50 30 KKEALO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000100692886 554450167 /nfs/dbraw/zinc/45/01/67/554450167.db2.gz TWKAILFHNXDDBT-UHFFFAOYSA-N 1 2 562.589 8.200 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318678 554725972 /nfs/dbraw/zinc/72/59/72/554725972.db2.gz AWQGCAORDVFYKY-HATVSKDLSA-N 1 2 552.630 6.233 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000101318678 554725974 /nfs/dbraw/zinc/72/59/74/554725974.db2.gz AWQGCAORDVFYKY-HATVSKDLSA-N 1 2 552.630 6.233 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101373155 554745129 /nfs/dbraw/zinc/74/51/29/554745129.db2.gz BPYURBSTCWJQFU-CXNUKBDRSA-N 1 2 586.047 6.224 50 30 KKEALO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101373155 554745131 /nfs/dbraw/zinc/74/51/31/554745131.db2.gz BPYURBSTCWJQFU-CXNUKBDRSA-N 1 2 586.047 6.224 50 30 KKEALO CC[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102436303 554928290 /nfs/dbraw/zinc/92/82/90/554928290.db2.gz BZKCGFANOSMUNH-MRXNPFEDSA-N 1 2 501.233 5.418 50 30 KKEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000102533168 554954826 /nfs/dbraw/zinc/95/48/26/554954826.db2.gz ZRBSFDMRVFWRQF-NHFXJNLRSA-N 1 2 535.225 5.464 50 30 KKEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000102536925 554955986 /nfs/dbraw/zinc/95/59/86/554955986.db2.gz BDNBYRUXHCGHQT-CJJGVWJISA-N 1 2 513.619 5.344 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102564315 554969432 /nfs/dbraw/zinc/96/94/32/554969432.db2.gz PZNROVYMGXBGRG-XKHRQMKWSA-N 1 2 529.637 5.288 50 30 KKEALO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102564315 554969435 /nfs/dbraw/zinc/96/94/35/554969435.db2.gz PZNROVYMGXBGRG-XKHRQMKWSA-N 1 2 529.637 5.288 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)cc2)c1 ZINC000102714947 555018290 /nfs/dbraw/zinc/01/82/90/555018290.db2.gz RODRGXROYRSMTK-DFXXOVSGSA-N 1 2 542.035 5.936 50 30 KKEALO Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)cc2)c1 ZINC000102714947 555018292 /nfs/dbraw/zinc/01/82/92/555018292.db2.gz RODRGXROYRSMTK-DFXXOVSGSA-N 1 2 542.035 5.936 50 30 KKEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102718711 555019735 /nfs/dbraw/zinc/01/97/35/555019735.db2.gz CTEAHIFFHSMEHT-WGGXKBPPSA-N 1 2 537.616 5.291 50 30 KKEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102718711 555019737 /nfs/dbraw/zinc/01/97/37/555019737.db2.gz CTEAHIFFHSMEHT-WGGXKBPPSA-N 1 2 537.616 5.291 50 30 KKEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102856683 555088080 /nfs/dbraw/zinc/08/80/80/555088080.db2.gz PPDUIYQJGJNQLQ-KFLIVHAJSA-N 1 2 584.713 6.110 50 30 KKEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102874482 555104551 /nfs/dbraw/zinc/10/45/51/555104551.db2.gz DLSDNZZBUZFMIU-AHPONGEQSA-N 1 2 570.686 5.117 50 30 KKEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102884777 555114486 /nfs/dbraw/zinc/11/44/86/555114486.db2.gz ZGUBPBDPDDYIMP-YJMWBXFMSA-N 1 2 559.663 5.296 50 30 KKEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102884781 555114550 /nfs/dbraw/zinc/11/45/50/555114550.db2.gz ZGUBPBDPDDYIMP-MNOIWJKESA-N 1 2 559.663 5.296 50 30 KKEALO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102890930 555126436 /nfs/dbraw/zinc/12/64/36/555126436.db2.gz CFUJCKNZJDWNJO-JEPDFCTISA-N 1 2 529.637 5.288 50 30 KKEALO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(C)c(Cl)c3)=[NH+]CC)C2=O)cc1 ZINC000103026459 555216289 /nfs/dbraw/zinc/21/62/89/555216289.db2.gz XAFUJPIPRZQFHI-HSZRJFAPSA-N 1 2 502.080 6.270 50 30 KKEALO N#Cc1cccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1Cl ZINC000103429045 555412026 /nfs/dbraw/zinc/41/20/26/555412026.db2.gz VFIFRFSYHZREMK-HHHXNRCGSA-N 1 2 545.058 5.324 50 30 KKEALO O=C1c2ccccc2C(=O)C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=C1NS(=O)(=O)c1ccccc1 ZINC000104072199 571372193 /nfs/dbraw/zinc/37/21/93/571372193.db2.gz RIZGEFYCPIZPTN-BNIPGBBVSA-N 1 2 563.679 5.347 50 30 KKEALO O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000113563649 571440587 /nfs/dbraw/zinc/44/05/87/571440587.db2.gz MZMJVSHULRXWKO-NRWLJYDGSA-N 1 2 624.615 6.357 50 30 KKEALO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1 ZINC000263586047 572121528 /nfs/dbraw/zinc/12/15/28/572121528.db2.gz PEXWYUVQCVRWNA-LJAQVGFWSA-N 1 2 607.744 6.355 50 30 KKEALO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1 ZINC000263586047 572121529 /nfs/dbraw/zinc/12/15/29/572121529.db2.gz PEXWYUVQCVRWNA-LJAQVGFWSA-N 1 2 607.744 6.355 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229604194 572155862 /nfs/dbraw/zinc/15/58/62/572155862.db2.gz VXPJRFYCQQVTRA-XMFJDCMESA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229604194 572155863 /nfs/dbraw/zinc/15/58/63/572155863.db2.gz VXPJRFYCQQVTRA-XMFJDCMESA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229611261 572156339 /nfs/dbraw/zinc/15/63/39/572156339.db2.gz WUPCBLURMQWBCY-XMFJDCMESA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000229611261 572156344 /nfs/dbraw/zinc/15/63/44/572156344.db2.gz WUPCBLURMQWBCY-XMFJDCMESA-N 1 2 587.075 6.887 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229610642 572156391 /nfs/dbraw/zinc/15/63/91/572156391.db2.gz OHZSSIAJTNZMLE-XMFJDCMESA-N 1 2 621.520 7.540 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3Cl)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000229610642 572156394 /nfs/dbraw/zinc/15/63/94/572156394.db2.gz OHZSSIAJTNZMLE-XMFJDCMESA-N 1 2 621.520 7.540 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229631316 572158275 /nfs/dbraw/zinc/15/82/75/572158275.db2.gz VQEHAOYSKJJRBZ-XMFJDCMESA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229631316 572158279 /nfs/dbraw/zinc/15/82/79/572158279.db2.gz VQEHAOYSKJJRBZ-XMFJDCMESA-N 1 2 570.620 6.372 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000229633964 572158510 /nfs/dbraw/zinc/15/85/10/572158510.db2.gz PYFVJVCUVRDFJE-JWXXLELASA-N 1 2 566.657 6.542 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000229633964 572158514 /nfs/dbraw/zinc/15/85/14/572158514.db2.gz PYFVJVCUVRDFJE-JWXXLELASA-N 1 2 566.657 6.542 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000248147216 572255418 /nfs/dbraw/zinc/25/54/18/572255418.db2.gz TWASYXLAYVVVEI-ZPULPCPSSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000248147216 572255419 /nfs/dbraw/zinc/25/54/19/572255419.db2.gz TWASYXLAYVVVEI-ZPULPCPSSA-N 1 2 582.656 6.242 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248162871 572256103 /nfs/dbraw/zinc/25/61/03/572256103.db2.gz PYFVJVCUVRDFJE-BRQNREJHSA-N 1 2 566.657 6.542 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12c1ccccc1NC2=O ZINC000248162871 572256104 /nfs/dbraw/zinc/25/61/04/572256104.db2.gz PYFVJVCUVRDFJE-BRQNREJHSA-N 1 2 566.657 6.542 50 30 KKEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@@H+]2CCCC[C@H]2c2cccnc2)cc1 ZINC000252430681 572260709 /nfs/dbraw/zinc/26/07/09/572260709.db2.gz DFVFJGJCWKJBRM-UVMMSNCQSA-N 1 2 534.704 6.760 50 30 KKEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C[N@H+]2CCCC[C@H]2c2cccnc2)cc1 ZINC000252430681 572260711 /nfs/dbraw/zinc/26/07/11/572260711.db2.gz DFVFJGJCWKJBRM-UVMMSNCQSA-N 1 2 534.704 6.760 50 30 KKEALO Clc1cc(Cl)c(NN=Cc2ccc(C=[NH+]Nc3c(Cl)cc(Cl)cc3Cl)cc2)c(Cl)c1 ZINC000252630476 572271336 /nfs/dbraw/zinc/27/13/36/572271336.db2.gz VAKBJVMCHQMWIF-UHFFFAOYSA-N 1 2 521.062 8.499 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253373989 572282325 /nfs/dbraw/zinc/28/23/25/572282325.db2.gz KVUJWPMSFGUUSH-BRQNREJHSA-N 1 2 596.639 5.962 50 30 KKEALO C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[N@H+]2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000253373989 572282326 /nfs/dbraw/zinc/28/23/26/572282326.db2.gz KVUJWPMSFGUUSH-BRQNREJHSA-N 1 2 596.639 5.962 50 30 KKEALO CCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000253501997 572295275 /nfs/dbraw/zinc/29/52/75/572295275.db2.gz UBZJGEIINGIMGY-MLUNQSCTSA-N 1 2 543.789 5.911 50 30 KKEALO