smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=S)N1CC[NH+](CCNC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC1 ZINC000000719683 551536103 /nfs/dbraw/zinc/53/61/03/551536103.db2.gz UESIZWAYAGMYSW-SAPNQHFASA-N 1 2 525.626 2.937 50 10 KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(Cl)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002091272 551758704 /nfs/dbraw/zinc/75/87/04/551758704.db2.gz FBJUFGDGFZANNP-LPPOOGIUSA-N 1 2 514.991 2.528 50 10 biogenic KFCALO COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000002390597 552108901 /nfs/dbraw/zinc/10/89/01/552108901.db2.gz GARAFDIYSZNFSQ-HAHDFKILSA-N 1 2 579.704 2.901 50 10 KFCALO COc1ccc(N2CC[NH+](CCCNC(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000009505579 553275784 /nfs/dbraw/zinc/27/57/84/553275784.db2.gz WTAYQBRBXDVCEA-UHFFFAOYSA-N 1 2 524.481 2.950 50 10 KFCALO COc1ccc(N2CC[NH+](CC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1 ZINC000012550368 553392689 /nfs/dbraw/zinc/39/26/89/553392689.db2.gz LBBPGBUDRXMGRA-UHFFFAOYSA-N 1 2 508.644 2.504 50 10 KFCALO COc1ccc(N2CCN(c3nc(NCCc4ccc(OC)c(OC)c4)[nH+]c(N4CCOCC4)n3)CC2)cc1 ZINC000016275934 553558297 /nfs/dbraw/zinc/55/82/97/553558297.db2.gz BPXRCRUOTDLSEO-UHFFFAOYSA-N 1 2 535.649 2.715 50 10 KFCALO COc1ccc(N2CCN(c3nc(N4CCOCC4)nc(NCCc4ccc(OC)c(OC)c4)[nH+]3)CC2)cc1 ZINC000016275934 553558296 /nfs/dbraw/zinc/55/82/96/553558296.db2.gz BPXRCRUOTDLSEO-UHFFFAOYSA-N 1 2 535.649 2.715 50 10 KFCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCC[NH+]3CCOCC3)nc12 ZINC000016701100 553574735 /nfs/dbraw/zinc/57/47/35/553574735.db2.gz ZCGJVRZWCAPRLC-RGEXLXHISA-N 1 2 511.629 2.741 50 10 KFCALO CC(C)CC(=O)O[C@@H]1[C@@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229456 553613140 /nfs/dbraw/zinc/61/31/40/553613140.db2.gz HABFVMRKJUPSNL-ZVJVYYHESA-N 1 2 502.608 2.766 50 10 biogenic KFCALO CC(C)CC(=O)O[C@H]1[C@@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229458 553612999 /nfs/dbraw/zinc/61/29/99/553612999.db2.gz HABFVMRKJUPSNL-PQGAWXBYSA-N 1 2 502.608 2.766 50 10 biogenic KFCALO CC(C)CC(=O)O[C@@H]1[C@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229460 553613094 /nfs/dbraw/zinc/61/30/94/553613094.db2.gz HABFVMRKJUPSNL-MCUHZYOPSA-N 1 2 502.608 2.766 50 10 biogenic KFCALO CC(C)CC(=O)O[C@H]1[C@H]([NH+]2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000019229462 553613042 /nfs/dbraw/zinc/61/30/42/553613042.db2.gz HABFVMRKJUPSNL-BFZYNENNSA-N 1 2 502.608 2.766 50 10 biogenic KFCALO CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000020149988 553595001 /nfs/dbraw/zinc/59/50/01/553595001.db2.gz PBBXYKMENMIANJ-MOSHPQCFSA-N 1 2 521.624 2.576 50 10 KFCALO CCOC(=O)[C@@H]1CCCN(c2cc(N3CC[NH+](CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000020322398 553637942 /nfs/dbraw/zinc/63/79/42/553637942.db2.gz QZRLWHIOJMIGPL-GOSISDBHSA-N 1 2 504.587 2.933 50 10 KFCALO CCOC(=O)[C@H]1CCCN(c2cc(N3CC[NH+](CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000020322403 553637958 /nfs/dbraw/zinc/63/79/58/553637958.db2.gz QZRLWHIOJMIGPL-SFHVURJKSA-N 1 2 504.587 2.933 50 10 KFCALO O=C(c1ccco1)N1CCN(c2cc(N3CC[NH+](CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000020322431 553637885 /nfs/dbraw/zinc/63/78/85/553637885.db2.gz AIDOUQNAWKQKMV-UHFFFAOYSA-N 1 2 527.581 2.709 50 10 KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(Cl)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410711 553645908 /nfs/dbraw/zinc/64/59/08/553645908.db2.gz FBJUFGDGFZANNP-RNIVLKNTSA-N 1 2 514.991 2.528 50 10 biogenic KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(Cl)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410711 553645904 /nfs/dbraw/zinc/64/59/04/553645904.db2.gz FBJUFGDGFZANNP-RNIVLKNTSA-N 1 2 514.991 2.528 50 10 biogenic KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccccc4Cl)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410718 553645885 /nfs/dbraw/zinc/64/58/85/553645885.db2.gz ZSLFRYBKYJNVJZ-QXSWTLKVSA-N 1 2 514.991 2.528 50 10 biogenic KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccccc4Cl)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410718 553645879 /nfs/dbraw/zinc/64/58/79/553645879.db2.gz ZSLFRYBKYJNVJZ-QXSWTLKVSA-N 1 2 514.991 2.528 50 10 biogenic KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccccc4Cl)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410719 553645991 /nfs/dbraw/zinc/64/59/91/553645991.db2.gz ZSLFRYBKYJNVJZ-OOXMNIKJSA-N 1 2 514.991 2.528 50 10 biogenic KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccccc4Cl)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410719 553645988 /nfs/dbraw/zinc/64/59/88/553645988.db2.gz ZSLFRYBKYJNVJZ-OOXMNIKJSA-N 1 2 514.991 2.528 50 10 biogenic KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410725 553646032 /nfs/dbraw/zinc/64/60/32/553646032.db2.gz STGCPQUPUMETKG-CBXNMNPBSA-N 1 2 522.627 2.998 50 10 biogenic KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410725 553646029 /nfs/dbraw/zinc/64/60/29/553646029.db2.gz STGCPQUPUMETKG-CBXNMNPBSA-N 1 2 522.627 2.998 50 10 biogenic KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410726 553645917 /nfs/dbraw/zinc/64/59/17/553645917.db2.gz STGCPQUPUMETKG-NURJGKTBSA-N 1 2 522.627 2.998 50 10 biogenic KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410726 553645913 /nfs/dbraw/zinc/64/59/13/553645913.db2.gz STGCPQUPUMETKG-NURJGKTBSA-N 1 2 522.627 2.998 50 10 biogenic KFCALO COc1ccc(N2CC[NH+](CCCNC(=O)CCn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)CC2)cc1 ZINC000020644456 553684666 /nfs/dbraw/zinc/68/46/66/553684666.db2.gz UHIOUDLCXFIERX-UHFFFAOYSA-N 1 2 525.631 2.515 50 10 KFCALO COc1ccc(N2CCN(c3nc(Nc4ccc(NC(C)=O)cc4)nc(N4CCOCC4)[nH+]3)CC2)cc1 ZINC000020663370 553685920 /nfs/dbraw/zinc/68/59/20/553685920.db2.gz ITQKFIKENLZOOC-UHFFFAOYSA-N 1 2 504.595 2.745 50 10 KFCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022698787 553749800 /nfs/dbraw/zinc/74/98/00/553749800.db2.gz LQORKOLNWPWHMU-UHFFFAOYSA-N 1 2 506.559 2.555 50 10 KFCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000022698789 553749825 /nfs/dbraw/zinc/74/98/25/553749825.db2.gz SNTRQOQACHZYKU-UHFFFAOYSA-N 1 2 507.547 2.735 50 10 KFCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000022698791 553749916 /nfs/dbraw/zinc/74/99/16/553749916.db2.gz XFTPUYHEZIJUBJ-UHFFFAOYSA-N 1 2 507.547 2.735 50 10 KFCALO CCCC[C@@H](CC)C(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926446 554099558 /nfs/dbraw/zinc/09/95/58/554099558.db2.gz ICMDPDVMOZNSPH-JOCHJYFZSA-N 1 2 510.683 2.966 50 10 KFCALO CCCC[C@H](CC)C(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926447 554099570 /nfs/dbraw/zinc/09/95/70/554099570.db2.gz ICMDPDVMOZNSPH-QFIPXVFZSA-N 1 2 510.683 2.966 50 10 KFCALO CCc1ccc(C(=O)N2CCN(c3nc(C[NH+]4CCN(c5ccc(OC)cc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926454 554099485 /nfs/dbraw/zinc/09/94/85/554099485.db2.gz VSZPIGQZYLJNCV-UHFFFAOYSA-N 1 2 516.646 2.626 50 10 KFCALO [O-]c1c(I)cc(I)cc1C[NH2+]C[C@H](O)C[NH+]1CCCCC1 ZINC000048277682 554321401 /nfs/dbraw/zinc/32/14/01/554321401.db2.gz KEWDGKZLJQPOGB-ZDUSSCGKSA-N 1 2 516.161 2.538 50 10 KFCALO [O-]c1c(I)cc(I)cc1C[NH2+]C[C@@H](O)C[NH+]1CCCCC1 ZINC000048277685 554321431 /nfs/dbraw/zinc/32/14/31/554321431.db2.gz KEWDGKZLJQPOGB-CYBMUJFWSA-N 1 2 516.161 2.538 50 10 KFCALO CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc21 ZINC000056923775 554351385 /nfs/dbraw/zinc/35/13/85/554351385.db2.gz OKKYMWVWDDRWSH-UHFFFAOYSA-N 1 2 519.646 2.639 50 10 KFCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCc3ccccc3OC)c3ccco3)CC2)cc1 ZINC000056946060 554351365 /nfs/dbraw/zinc/35/13/65/554351365.db2.gz YCIRCAQHWAHWDS-DEOSSOPVSA-N 1 2 506.603 2.635 50 10 KFCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCc3ccccc3OC)c3ccco3)CC2)cc1 ZINC000056946063 554351471 /nfs/dbraw/zinc/35/14/71/554351471.db2.gz YCIRCAQHWAHWDS-XMMPIXPASA-N 1 2 506.603 2.635 50 10 KFCALO COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946166 554351429 /nfs/dbraw/zinc/35/14/29/554351429.db2.gz PPCCELYTMXCAQF-VWLOTQADSA-N 1 2 506.603 2.635 50 10 KFCALO COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946168 554351435 /nfs/dbraw/zinc/35/14/35/554351435.db2.gz PPCCELYTMXCAQF-RUZDIDTESA-N 1 2 506.603 2.635 50 10 KFCALO CN(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000059528025 554406769 /nfs/dbraw/zinc/40/67/69/554406769.db2.gz YINZWEAUUIAGFP-UHFFFAOYSA-N 1 2 532.622 2.607 50 10 KFCALO COc1ccc(N2CCN(C(=O)COc3coc(C[N@H+]4CCc5cc(OC)c(OC)cc5C4)cc3=O)CC2)cc1 ZINC000070666108 553597945 /nfs/dbraw/zinc/59/79/45/553597945.db2.gz YYQCDBYLINBYFV-UHFFFAOYSA-N 1 2 549.624 2.952 50 10 biogenic KFCALO COc1ccc(N2CCN(C(=O)COc3coc(C[N@@H+]4CCc5cc(OC)c(OC)cc5C4)cc3=O)CC2)cc1 ZINC000070666108 553597944 /nfs/dbraw/zinc/59/79/44/553597944.db2.gz YYQCDBYLINBYFV-UHFFFAOYSA-N 1 2 549.624 2.952 50 10 biogenic KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(Br)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000070673678 553604036 /nfs/dbraw/zinc/60/40/36/553604036.db2.gz CPGSATOWKWGYHF-KGZWWPETSA-N 1 2 559.442 2.637 50 10 biogenic KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(Br)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000070673681 553604091 /nfs/dbraw/zinc/60/40/91/553604091.db2.gz CPGSATOWKWGYHF-BRVCPTFNSA-N 1 2 559.442 2.637 50 10 biogenic KFCALO CC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2O)CC1 ZINC000079209890 553669911 /nfs/dbraw/zinc/66/99/11/553669911.db2.gz QAJXTOOWSRMGOV-BEYFWPOZSA-N 1 2 654.757 2.514 50 10 biogenic KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000079209906 553670236 /nfs/dbraw/zinc/67/02/36/553670236.db2.gz VPHGNASNUHAYHV-QMGZIDCMSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000079209906 553670233 /nfs/dbraw/zinc/67/02/33/553670233.db2.gz VPHGNASNUHAYHV-QMGZIDCMSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO C[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000079209906 553670231 /nfs/dbraw/zinc/67/02/31/553670231.db2.gz VPHGNASNUHAYHV-QMGZIDCMSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000079209906 553670228 /nfs/dbraw/zinc/67/02/28/553670228.db2.gz VPHGNASNUHAYHV-QMGZIDCMSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000079209910 553670169 /nfs/dbraw/zinc/67/01/69/553670169.db2.gz VPHGNASNUHAYHV-XDJLFPQVSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000079209910 553670168 /nfs/dbraw/zinc/67/01/68/553670168.db2.gz VPHGNASNUHAYHV-XDJLFPQVSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000079209910 553670166 /nfs/dbraw/zinc/67/01/66/553670166.db2.gz VPHGNASNUHAYHV-XDJLFPQVSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000079209910 553670163 /nfs/dbraw/zinc/67/01/63/553670163.db2.gz VPHGNASNUHAYHV-XDJLFPQVSA-N 1 2 654.757 2.799 50 10 biogenic KFCALO COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000096022136 553719620 /nfs/dbraw/zinc/71/96/20/553719620.db2.gz IDDUBQHFJLRGSC-PXLXIMEGSA-N 1 2 565.677 2.593 50 10 KFCALO COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000096022137 553719678 /nfs/dbraw/zinc/71/96/78/553719678.db2.gz IDDUBQHFJLRGSC-JCMHNJIXSA-N 1 2 565.677 2.593 50 10 KFCALO COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000097946648 553780802 /nfs/dbraw/zinc/78/08/02/553780802.db2.gz KWQIPWLVGDACFS-KQWNVCNZSA-N 1 2 579.704 2.983 50 10 KFCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000097990813 554029084 /nfs/dbraw/zinc/02/90/84/554029084.db2.gz GOZURICWNUXQTD-DEOSSOPVSA-N 1 2 536.629 2.644 50 10 KFCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000097990814 554029062 /nfs/dbraw/zinc/02/90/62/554029062.db2.gz GOZURICWNUXQTD-XMMPIXPASA-N 1 2 536.629 2.644 50 10 KFCALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000100149268 554231347 /nfs/dbraw/zinc/23/13/47/554231347.db2.gz MTYZPIYZEZGJPV-NIEJFNLOSA-N 1 2 533.545 2.557 50 10 KFCALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000100149271 554231237 /nfs/dbraw/zinc/23/12/37/554231237.db2.gz MTYZPIYZEZGJPV-BHFAEPNASA-N 1 2 533.545 2.557 50 10 KFCALO CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000100762999 554468727 /nfs/dbraw/zinc/46/87/27/554468727.db2.gz SSGRRTDGVZGNMF-STZFKDTASA-N 1 2 535.651 2.967 50 10 KFCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc12 ZINC000100763030 554468798 /nfs/dbraw/zinc/46/87/98/554468798.db2.gz HSUNODMWCMDZKV-BKUYFWCQSA-N 1 2 535.651 2.885 50 10 KFCALO Cc1ccc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000100763064 554468779 /nfs/dbraw/zinc/46/87/79/554468779.db2.gz FTTMXJYLQLNBOE-MTJSOVHGSA-N 1 2 535.651 2.885 50 10 KFCALO COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000100763080 554468769 /nfs/dbraw/zinc/46/87/69/554468769.db2.gz UEAHKXTVUKPSFH-UCQKPKSFSA-N 1 2 579.704 2.901 50 10 KFCALO COc1ccc(CN2C(=O)/C(=C/c3c(NCC[NH+]4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000100860135 554494845 /nfs/dbraw/zinc/49/48/45/554494845.db2.gz UDQODRUJBXDNHL-PGMHBOJBSA-N 1 2 537.667 2.849 50 10 KFCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000101264726 554698126 /nfs/dbraw/zinc/69/81/26/554698126.db2.gz BQJAMIRLLFCFHD-NDEPHWFRSA-N 1 2 557.651 2.965 50 10 KFCALO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000101264728 554698168 /nfs/dbraw/zinc/69/81/68/554698168.db2.gz BQJAMIRLLFCFHD-MUUNZHRXSA-N 1 2 557.651 2.965 50 10 KFCALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000101392061 554755670 /nfs/dbraw/zinc/75/56/70/554755670.db2.gz OKNCUROTWIKHIH-HAVVHWLPSA-N 1 2 510.982 2.831 50 10 KFCALO CCNC(=S)N1CC[NH+](CCNC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC1 ZINC000101615318 554806086 /nfs/dbraw/zinc/80/60/86/554806086.db2.gz UESIZWAYAGMYSW-VKAVYKQESA-N 1 2 525.626 2.937 50 10 KFCALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)NCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000101623258 554810690 /nfs/dbraw/zinc/81/06/90/554810690.db2.gz RXIGOWIZWYNRGP-UHFFFAOYSA-N 1 2 539.658 2.573 50 10 KFCALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000101623371 554810768 /nfs/dbraw/zinc/81/07/68/554810768.db2.gz KFBMNIAYAMKTCT-UHFFFAOYSA-N 1 2 539.658 2.573 50 10 KFCALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)C3CC3)CC2)cc1 ZINC000102840090 555081217 /nfs/dbraw/zinc/08/12/17/555081217.db2.gz UMONFHCLCWMLSA-UHFFFAOYSA-N 1 2 563.518 2.857 50 10 KFCALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccccc2)[NH2+]C32C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000102924573 555148712 /nfs/dbraw/zinc/14/87/12/555148712.db2.gz QLIYSITUZMKHNC-PMOQBDJRSA-N 1 2 511.490 2.742 50 10 KFCALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccccc2)[NH2+]C32C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000102924576 555148673 /nfs/dbraw/zinc/14/86/73/555148673.db2.gz QLIYSITUZMKHNC-PTUXOGIPSA-N 1 2 511.490 2.742 50 10 KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000103924501 571369970 /nfs/dbraw/zinc/36/99/70/571369970.db2.gz STGCPQUPUMETKG-QDDTUJKSSA-N 1 2 522.627 2.998 50 10 KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000103924501 571369969 /nfs/dbraw/zinc/36/99/69/571369969.db2.gz STGCPQUPUMETKG-QDDTUJKSSA-N 1 2 522.627 2.998 50 10 KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000103924506 571370001 /nfs/dbraw/zinc/37/00/01/571370001.db2.gz STGCPQUPUMETKG-RQRMZWKBSA-N 1 2 522.627 2.998 50 10 KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000103924506 571370000 /nfs/dbraw/zinc/37/00/00/571370000.db2.gz STGCPQUPUMETKG-RQRMZWKBSA-N 1 2 522.627 2.998 50 10 KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(Cl)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104011255 571371052 /nfs/dbraw/zinc/37/10/52/571371052.db2.gz FBJUFGDGFZANNP-KGZWWPETSA-N 1 2 514.991 2.528 50 10 KFCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(Cl)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104011255 571371048 /nfs/dbraw/zinc/37/10/48/571371048.db2.gz FBJUFGDGFZANNP-KGZWWPETSA-N 1 2 514.991 2.528 50 10 KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(Cl)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104148310 571375405 /nfs/dbraw/zinc/37/54/05/571375405.db2.gz FBJUFGDGFZANNP-BRVCPTFNSA-N 1 2 514.991 2.939 50 10 KFCALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(Cl)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104148310 571375404 /nfs/dbraw/zinc/37/54/04/571375404.db2.gz FBJUFGDGFZANNP-BRVCPTFNSA-N 1 2 514.991 2.939 50 10 KFCALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000106484263 571412736 /nfs/dbraw/zinc/41/27/36/571412736.db2.gz MTYZPIYZEZGJPV-BPVVZSHXSA-N 1 2 533.545 2.557 50 10 KFCALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000106484268 571412800 /nfs/dbraw/zinc/41/28/00/571412800.db2.gz MTYZPIYZEZGJPV-ITPVTQFKSA-N 1 2 533.545 2.557 50 10 KFCALO COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccccc4)[NH2+]C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c([N+](=O)[O-])c1 ZINC000110564809 571431659 /nfs/dbraw/zinc/43/16/59/571431659.db2.gz QLIYSITUZMKHNC-UEVCKROQSA-N 1 2 511.490 2.742 50 10 KFCALO C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000150662534 571527831 /nfs/dbraw/zinc/52/78/31/571527831.db2.gz VPHGNASNUHAYHV-LJQOOJLESA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000150662534 571527829 /nfs/dbraw/zinc/52/78/29/571527829.db2.gz VPHGNASNUHAYHV-LJQOOJLESA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000150662534 571527827 /nfs/dbraw/zinc/52/78/27/571527827.db2.gz VPHGNASNUHAYHV-LJQOOJLESA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000150662534 571527824 /nfs/dbraw/zinc/52/78/24/571527824.db2.gz VPHGNASNUHAYHV-LJQOOJLESA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000245241982 572216683 /nfs/dbraw/zinc/21/66/83/572216683.db2.gz VPHGNASNUHAYHV-QBRYNYCPSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c1O ZINC000245241982 572216680 /nfs/dbraw/zinc/21/66/80/572216680.db2.gz VPHGNASNUHAYHV-QBRYNYCPSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000245241982 572216678 /nfs/dbraw/zinc/21/66/78/572216678.db2.gz VPHGNASNUHAYHV-QBRYNYCPSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc12 ZINC000245241982 572216676 /nfs/dbraw/zinc/21/66/76/572216676.db2.gz VPHGNASNUHAYHV-QBRYNYCPSA-N 1 2 654.757 2.799 50 10 KFCALO COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)[NH2+]C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c([N+](=O)[O-])c1 ZINC000245284192 572225272 /nfs/dbraw/zinc/22/52/72/572225272.db2.gz QLIYSITUZMKHNC-WWPVKYPJSA-N 1 2 511.490 2.742 50 10 KFCALO CCCNC(=O)CN1CCC([NH2+]Cc2cc(I)cc(I)c2O)CC1 ZINC000252537416 572262864 /nfs/dbraw/zinc/26/28/64/572262864.db2.gz LCOSJBWNTKXAND-UHFFFAOYSA-N 1 2 557.214 2.682 50 10 KFCALO COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253395581 572283983 /nfs/dbraw/zinc/28/39/83/572283983.db2.gz AMKGHABAPWUNBP-DEOSSOPVSA-N 1 2 538.597 2.872 50 10 KFCALO COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253395582 572283904 /nfs/dbraw/zinc/28/39/04/572283904.db2.gz AMKGHABAPWUNBP-XMMPIXPASA-N 1 2 538.597 2.872 50 10 KFCALO COC(=O)C[C@@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253396962 572284330 /nfs/dbraw/zinc/28/43/30/572284330.db2.gz BIHFVJHVLLPHRR-DHLKQENFSA-N 1 2 614.721 2.544 50 10 KFCALO COC(=O)C[C@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253396972 572284285 /nfs/dbraw/zinc/28/42/85/572284285.db2.gz BIHFVJHVLLPHRR-RCZVLFRGSA-N 1 2 614.721 2.544 50 10 KFCALO COC(=O)C[C@@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253396974 572284282 /nfs/dbraw/zinc/28/42/82/572284282.db2.gz BIHFVJHVLLPHRR-RDGATRHJSA-N 1 2 614.721 2.544 50 10 KFCALO COC(=O)C[C@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253396980 572284268 /nfs/dbraw/zinc/28/42/68/572284268.db2.gz BIHFVJHVLLPHRR-WIOPSUGQSA-N 1 2 614.721 2.544 50 10 KFCALO COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253401840 572285312 /nfs/dbraw/zinc/28/53/12/572285312.db2.gz FWULCGRNYJZMOK-HSZRJFAPSA-N 1 2 562.623 2.562 50 10 KFCALO COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253401845 572285433 /nfs/dbraw/zinc/28/54/33/572285433.db2.gz FWULCGRNYJZMOK-QHCPKHFHSA-N 1 2 562.623 2.562 50 10 KFCALO CC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)CC1 ZINC000253499688 572293724 /nfs/dbraw/zinc/29/37/24/572293724.db2.gz QAJXTOOWSRMGOV-MMZXQRGYSA-N 1 2 654.757 2.514 50 10 KFCALO CC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3occ(-c4ccc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)CC1 ZINC000253499690 572293797 /nfs/dbraw/zinc/29/37/97/572293797.db2.gz QAJXTOOWSRMGOV-SZSCTENRSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499734 572293708 /nfs/dbraw/zinc/29/37/08/572293708.db2.gz VPHGNASNUHAYHV-ABSJPAKGSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499734 572293707 /nfs/dbraw/zinc/29/37/07/572293707.db2.gz VPHGNASNUHAYHV-ABSJPAKGSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499734 572293706 /nfs/dbraw/zinc/29/37/06/572293706.db2.gz VPHGNASNUHAYHV-ABSJPAKGSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499734 572293705 /nfs/dbraw/zinc/29/37/05/572293705.db2.gz VPHGNASNUHAYHV-ABSJPAKGSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499735 572293678 /nfs/dbraw/zinc/29/36/78/572293678.db2.gz VPHGNASNUHAYHV-ITRMXJQPSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499735 572293676 /nfs/dbraw/zinc/29/36/76/572293676.db2.gz VPHGNASNUHAYHV-ITRMXJQPSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499735 572293674 /nfs/dbraw/zinc/29/36/74/572293674.db2.gz VPHGNASNUHAYHV-ITRMXJQPSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499735 572293673 /nfs/dbraw/zinc/29/36/73/572293673.db2.gz VPHGNASNUHAYHV-ITRMXJQPSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499737 572293782 /nfs/dbraw/zinc/29/37/82/572293782.db2.gz VPHGNASNUHAYHV-NEIIYMBMSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499737 572293781 /nfs/dbraw/zinc/29/37/81/572293781.db2.gz VPHGNASNUHAYHV-NEIIYMBMSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499737 572293780 /nfs/dbraw/zinc/29/37/80/572293780.db2.gz VPHGNASNUHAYHV-NEIIYMBMSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499737 572293779 /nfs/dbraw/zinc/29/37/79/572293779.db2.gz VPHGNASNUHAYHV-NEIIYMBMSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499739 572293756 /nfs/dbraw/zinc/29/37/56/572293756.db2.gz VPHGNASNUHAYHV-ROTHSXEDSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O ZINC000253499739 572293755 /nfs/dbraw/zinc/29/37/55/572293755.db2.gz VPHGNASNUHAYHV-ROTHSXEDSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499739 572293754 /nfs/dbraw/zinc/29/37/54/572293754.db2.gz VPHGNASNUHAYHV-ROTHSXEDSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2C)c(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc12 ZINC000253499739 572293753 /nfs/dbraw/zinc/29/37/53/572293753.db2.gz VPHGNASNUHAYHV-ROTHSXEDSA-N 1 2 654.757 2.799 50 10 KFCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531250 572298693 /nfs/dbraw/zinc/29/86/93/572298693.db2.gz JWVPRIUMDUETIT-ABSJPAKGSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531250 572298691 /nfs/dbraw/zinc/29/86/91/572298691.db2.gz JWVPRIUMDUETIT-ABSJPAKGSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531250 572298690 /nfs/dbraw/zinc/29/86/90/572298690.db2.gz JWVPRIUMDUETIT-ABSJPAKGSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531250 572298689 /nfs/dbraw/zinc/29/86/89/572298689.db2.gz JWVPRIUMDUETIT-ABSJPAKGSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531251 572298719 /nfs/dbraw/zinc/29/87/19/572298719.db2.gz JWVPRIUMDUETIT-ITRMXJQPSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531251 572298717 /nfs/dbraw/zinc/29/87/17/572298717.db2.gz JWVPRIUMDUETIT-ITRMXJQPSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[N@@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531251 572298716 /nfs/dbraw/zinc/29/87/16/572298716.db2.gz JWVPRIUMDUETIT-ITRMXJQPSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[N@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531251 572298714 /nfs/dbraw/zinc/29/87/14/572298714.db2.gz JWVPRIUMDUETIT-ITRMXJQPSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[N@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531252 572298757 /nfs/dbraw/zinc/29/87/57/572298757.db2.gz JWVPRIUMDUETIT-NEIIYMBMSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[N@@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531252 572298756 /nfs/dbraw/zinc/29/87/56/572298756.db2.gz JWVPRIUMDUETIT-NEIIYMBMSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531252 572298754 /nfs/dbraw/zinc/29/87/54/572298754.db2.gz JWVPRIUMDUETIT-NEIIYMBMSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531252 572298753 /nfs/dbraw/zinc/29/87/53/572298753.db2.gz JWVPRIUMDUETIT-NEIIYMBMSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531253 572298739 /nfs/dbraw/zinc/29/87/39/572298739.db2.gz JWVPRIUMDUETIT-ROTHSXEDSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2O)C1 ZINC000253531253 572298738 /nfs/dbraw/zinc/29/87/38/572298738.db2.gz JWVPRIUMDUETIT-ROTHSXEDSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531253 572298736 /nfs/dbraw/zinc/29/87/36/572298736.db2.gz JWVPRIUMDUETIT-ROTHSXEDSA-N 1 2 654.757 2.514 50 10 KFCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c(O)c3c(=O)c(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)coc23)C1 ZINC000253531253 572298734 /nfs/dbraw/zinc/29/87/34/572298734.db2.gz JWVPRIUMDUETIT-ROTHSXEDSA-N 1 2 654.757 2.514 50 10 KFCALO O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCCCC3)c([O-])c(C[NH+]3CCCCCC3)c(O)c12 ZINC000253531254 572298700 /nfs/dbraw/zinc/29/87/00/572298700.db2.gz LBACSYOIVLDBSI-MMZXQRGYSA-N 1 2 654.757 2.802 50 10 KFCALO O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCCCC3)c([O-])c(C[NH+]3CCCCCC3)c(O)c12 ZINC000253531255 572298705 /nfs/dbraw/zinc/29/87/05/572298705.db2.gz LBACSYOIVLDBSI-SZSCTENRSA-N 1 2 654.757 2.802 50 10 KFCALO