smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc1OC ZINC000022626608 126343988 /nfs/dbraw/zinc/34/39/88/126343988.db2.gz OLOJYDFFDMTABF-GOSISDBHSA-N 1 2 460.556 3.140 50 0 JGAALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000001401422 194114998 /nfs/dbraw/zinc/11/49/98/194114998.db2.gz SKPDSAFDSYAVTM-HXFQDRMMSA-N 1 2 454.526 3.287 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 ZINC000001413590 194116968 /nfs/dbraw/zinc/11/69/68/194116968.db2.gz RYSXNYZTGDUHOA-WBVHZDCISA-N 1 2 457.884 3.259 50 0 JGAALO CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000003036455 194214314 /nfs/dbraw/zinc/21/43/14/194214314.db2.gz ARPCYAVCZTXPFR-SANMLTNESA-N 1 2 473.533 3.026 50 0 JGAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000003552652 194337116 /nfs/dbraw/zinc/33/71/16/194337116.db2.gz ZBTTYEKGTKPCSW-IBGZPJMESA-N 1 2 452.584 3.169 50 0 JGAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000009873408 195007358 /nfs/dbraw/zinc/00/73/58/195007358.db2.gz KHHKDSSWXCEIJN-GFCCVEGCSA-N 1 2 465.373 3.300 50 0 JGAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000009873408 195007360 /nfs/dbraw/zinc/00/73/60/195007360.db2.gz KHHKDSSWXCEIJN-GFCCVEGCSA-N 1 2 465.373 3.300 50 0 JGAALO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccco4)CC3)cc2)cc1 ZINC000012604802 195049798 /nfs/dbraw/zinc/04/97/98/195049798.db2.gz YHQPOIDTLWCINP-UHFFFAOYSA-N 1 2 469.563 3.437 50 0 JGAALO Cc1cc(C)c(NC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c(C)c1 ZINC000012609516 195053569 /nfs/dbraw/zinc/05/35/69/195053569.db2.gz YUSYRLIATYQJMG-GOSISDBHSA-N 1 2 462.641 3.062 50 0 JGAALO Cc1cc(C)c(NC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c(C)c1 ZINC000012609518 195053575 /nfs/dbraw/zinc/05/35/75/195053575.db2.gz YUSYRLIATYQJMG-SFHVURJKSA-N 1 2 462.641 3.062 50 0 JGAALO O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000012594324 195043067 /nfs/dbraw/zinc/04/30/67/195043067.db2.gz REPGLTZAHPUDOC-VQHVLOKHSA-N 1 2 461.562 3.012 50 0 JGAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000012697250 195090601 /nfs/dbraw/zinc/09/06/01/195090601.db2.gz PNBPGKZOTMQDIA-VWLOTQADSA-N 1 2 468.557 3.248 50 0 JGAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012733115 195099374 /nfs/dbraw/zinc/09/93/74/195099374.db2.gz AUVKJZKWOAHLDZ-GBXCKJPGSA-N 1 2 463.534 3.466 50 0 JGAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012733115 195099378 /nfs/dbraw/zinc/09/93/78/195099378.db2.gz AUVKJZKWOAHLDZ-GBXCKJPGSA-N 1 2 463.534 3.466 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1ccccc1 ZINC000012733115 195099380 /nfs/dbraw/zinc/09/93/80/195099380.db2.gz AUVKJZKWOAHLDZ-GBXCKJPGSA-N 1 2 463.534 3.466 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1ccccc1 ZINC000012733115 195099383 /nfs/dbraw/zinc/09/93/83/195099383.db2.gz AUVKJZKWOAHLDZ-GBXCKJPGSA-N 1 2 463.534 3.466 50 0 JGAALO COc1ccc2cc(CN(C)C(=O)C[NH+]3CCC(NS(=O)(=O)c4cccs4)CC3)ccc2c1 ZINC000012759951 195109984 /nfs/dbraw/zinc/10/99/84/195109984.db2.gz KFSYYGXUGQBWOZ-UHFFFAOYSA-N 1 2 487.647 3.311 50 0 JGAALO C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)NCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012807186 195142312 /nfs/dbraw/zinc/14/23/12/195142312.db2.gz ADAHYFAXJWCJBE-IXDOHACOSA-N 1 2 486.663 3.499 50 0 JGAALO C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)NCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012807186 195142315 /nfs/dbraw/zinc/14/23/15/195142315.db2.gz ADAHYFAXJWCJBE-IXDOHACOSA-N 1 2 486.663 3.499 50 0 JGAALO O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012813715 195145907 /nfs/dbraw/zinc/14/59/07/195145907.db2.gz JOQUQIJBJFDDQC-JOCHJYFZSA-N 1 2 463.607 3.254 50 0 JGAALO O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012813715 195145911 /nfs/dbraw/zinc/14/59/11/195145911.db2.gz JOQUQIJBJFDDQC-JOCHJYFZSA-N 1 2 463.607 3.254 50 0 JGAALO COc1cccc(NC(=O)[C@H]([NH2+]Cc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 ZINC000012894194 195174598 /nfs/dbraw/zinc/17/45/98/195174598.db2.gz KOADTXAFRIZXKM-RUZDIDTESA-N 1 2 495.601 3.186 50 0 JGAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccccc1F ZINC000020614404 195186554 /nfs/dbraw/zinc/18/65/54/195186554.db2.gz VGASUBCIPITJTL-HSZRJFAPSA-N 1 2 490.535 3.173 50 0 JGAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccccc1 ZINC000020614440 195186624 /nfs/dbraw/zinc/18/66/24/195186624.db2.gz LCTJSXBPFICNSR-QHCPKHFHSA-N 1 2 472.545 3.034 50 0 JGAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020614375 195186723 /nfs/dbraw/zinc/18/67/23/195186723.db2.gz KXIMTTABTAHCKD-DEOSSOPVSA-N 1 2 486.572 3.342 50 0 JGAALO CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000020622085 195190306 /nfs/dbraw/zinc/19/03/06/195190306.db2.gz FQPDPRNDOOMJHY-MUUNZHRXSA-N 1 2 469.589 3.484 50 0 JGAALO COc1ccc(Cl)cc1NC(=S)N(CCC[NH+]1CCOCC1)C1CCN(C(C)=O)CC1 ZINC000020730928 195210348 /nfs/dbraw/zinc/21/03/48/195210348.db2.gz LUPOKBMUXGRHAI-UHFFFAOYSA-N 1 2 469.051 3.081 50 0 JGAALO CCOc1ccccc1NC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000020766349 195221709 /nfs/dbraw/zinc/22/17/09/195221709.db2.gz RMDJZNBVCMNTOL-UHFFFAOYSA-N 1 2 496.427 3.183 50 0 JGAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCN(CC(=O)N3CCCC3)CC2)cc1 ZINC000020798665 195226316 /nfs/dbraw/zinc/22/63/16/195226316.db2.gz PLQRAPHXTJFQCW-UHFFFAOYSA-N 1 2 459.594 3.288 50 0 JGAALO COc1ccc(-c2nn(-c3ccccc3)cc2CN2CC[NH+](CC(=O)N3CCCC3)CC2)cc1 ZINC000020798665 195226318 /nfs/dbraw/zinc/22/63/18/195226318.db2.gz PLQRAPHXTJFQCW-UHFFFAOYSA-N 1 2 459.594 3.288 50 0 JGAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)c1cccc(C)c1 ZINC000021026739 195269155 /nfs/dbraw/zinc/26/91/55/195269155.db2.gz NPIMUSJAWZXTTF-IBGZPJMESA-N 1 2 470.643 3.223 50 0 JGAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)c1cccc(C)c1 ZINC000021026739 195269157 /nfs/dbraw/zinc/26/91/57/195269157.db2.gz NPIMUSJAWZXTTF-IBGZPJMESA-N 1 2 470.643 3.223 50 0 JGAALO Cc1ccc(-c2csc3ncn(CC(=O)N4CC[NH+](Cc5ccncc5)CC4)c(=O)c23)cc1 ZINC000021445784 195301508 /nfs/dbraw/zinc/30/15/08/195301508.db2.gz CSGNXFVNWNYIJE-UHFFFAOYSA-N 1 2 459.575 3.173 50 0 JGAALO CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000021455575 195301752 /nfs/dbraw/zinc/30/17/52/195301752.db2.gz WOTCUBLGVVCKRN-UHFFFAOYSA-N 1 2 466.607 3.412 50 0 JGAALO CC[C@@H](C[NH+]1CCOCC1)NC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915498 195332095 /nfs/dbraw/zinc/33/20/95/195332095.db2.gz OGGHTEMXBAGIAA-SFHVURJKSA-N 1 2 450.583 3.364 50 0 JGAALO CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136476 195366015 /nfs/dbraw/zinc/36/60/15/195366015.db2.gz RAYUFGMKIAMRNR-VWLOTQADSA-N 1 2 457.578 3.262 50 0 JGAALO Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058136882 195366232 /nfs/dbraw/zinc/36/62/32/195366232.db2.gz WVVOELQQCKHNHB-DEOSSOPVSA-N 1 2 461.541 3.147 50 0 JGAALO Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058136854 195366299 /nfs/dbraw/zinc/36/62/99/195366299.db2.gz CMJUNYBHUMBKAQ-DEOSSOPVSA-N 1 2 475.568 3.456 50 0 JGAALO Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058136861 195366324 /nfs/dbraw/zinc/36/63/24/195366324.db2.gz CMJUNYBHUMBKAQ-XMMPIXPASA-N 1 2 475.568 3.456 50 0 JGAALO CCc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000058136829 195366339 /nfs/dbraw/zinc/36/63/39/195366339.db2.gz XBJNPKSZCIGMQI-RUZDIDTESA-N 1 2 475.568 3.401 50 0 JGAALO C[C@H](C(=O)N1CCCc2c3cc(O)ccc3oc(=O)c21)[NH+]1CCN(c2ccccc2F)CC1 ZINC000058469141 195379932 /nfs/dbraw/zinc/37/99/32/195379932.db2.gz LHDABTIPTZWUNP-MRXNPFEDSA-N 1 2 451.498 3.128 50 0 JGAALO Cc1occc1C(=O)Nc1nc(CC(=O)Nc2ccn(Cc3cn4ccccc4[nH+]3)n2)cs1 ZINC000058245740 195374975 /nfs/dbraw/zinc/37/49/75/195374975.db2.gz JHVWSXMTZDUZBO-UHFFFAOYSA-N 1 2 461.507 3.371 50 0 JGAALO Cc1cccc(N2CC[NH+](CC[C@@H](C)NC(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 ZINC000058948370 195386543 /nfs/dbraw/zinc/38/65/43/195386543.db2.gz IQRIWQQFCRCJCS-JOCHJYFZSA-N 1 2 483.678 3.365 50 0 JGAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000096300830 130053872 /nfs/dbraw/zinc/05/38/72/130053872.db2.gz CWSMVVYHVMBACA-GOSISDBHSA-N 1 2 495.748 3.399 50 0 JGAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1 ZINC000022805188 518728628 /nfs/dbraw/zinc/72/86/28/518728628.db2.gz GMXIAICIIXBYID-UHFFFAOYSA-N 1 2 485.028 3.432 50 0 JGAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1 ZINC000022805188 518728637 /nfs/dbraw/zinc/72/86/37/518728637.db2.gz GMXIAICIIXBYID-UHFFFAOYSA-N 1 2 485.028 3.432 50 0 JGAALO CC(C)CN1C[C@@H](OCc2ccccc2F)C[N@H+](Cc2cccn2-c2ncccn2)CC1=O ZINC000014744260 519732214 /nfs/dbraw/zinc/73/22/14/519732214.db2.gz NANCSLAAYMJBQP-QFIPXVFZSA-N 1 2 451.546 3.292 50 0 JGAALO CC(C)CN1C[C@@H](OCc2ccccc2F)C[N@@H+](Cc2cccn2-c2ncccn2)CC1=O ZINC000014744260 519732215 /nfs/dbraw/zinc/73/22/15/519732215.db2.gz NANCSLAAYMJBQP-QFIPXVFZSA-N 1 2 451.546 3.292 50 0 JGAALO CCOCC[NH+]1CCN(C(=O)c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)CC1 ZINC000040355846 519918389 /nfs/dbraw/zinc/91/83/89/519918389.db2.gz IFZPVXAZBBAPFB-UHFFFAOYSA-N 1 2 457.383 3.497 50 0 JGAALO CC(C)n1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000023108705 519983194 /nfs/dbraw/zinc/98/31/94/519983194.db2.gz DGQUZPGDXQALQI-UHFFFAOYSA-N 1 2 456.550 3.073 50 0 JGAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)nc[nH+]1 ZINC000065242439 520137823 /nfs/dbraw/zinc/13/78/23/520137823.db2.gz XVMYSBDQEIKKBN-IBGZPJMESA-N 1 2 460.623 3.374 50 0 JGAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH+]cn1 ZINC000065242439 520137828 /nfs/dbraw/zinc/13/78/28/520137828.db2.gz XVMYSBDQEIKKBN-IBGZPJMESA-N 1 2 460.623 3.374 50 0 JGAALO CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2C1 ZINC000065000102 520277695 /nfs/dbraw/zinc/27/76/95/520277695.db2.gz QKRULEHAGGCXFX-UHFFFAOYSA-N 1 2 474.536 3.489 50 0 JGAALO CCOc1c(Br)cc(CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1OC ZINC000022791416 520591835 /nfs/dbraw/zinc/59/18/35/520591835.db2.gz IZDLBZODIGLZQO-QZTJIDSGSA-N 1 2 482.463 3.479 50 0 JGAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@@H]3CCCN(C(=O)c4ccco4)C3)cc2)CC1 ZINC000014958886 520955962 /nfs/dbraw/zinc/95/59/62/520955962.db2.gz KHRQBFIDIXGAEN-OAQYLSRUSA-N 1 2 455.555 3.485 50 0 JGAALO CCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000033297926 521195089 /nfs/dbraw/zinc/19/50/89/521195089.db2.gz UJIPCGMMRKZDON-XFXZXTDPSA-N 1 2 481.578 3.408 50 0 JGAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccc(F)cc3)CC2)cc1OCC ZINC000048331893 521196752 /nfs/dbraw/zinc/19/67/52/521196752.db2.gz LHCLXRMLQAEXSO-UHFFFAOYSA-N 1 2 452.548 3.008 50 0 JGAALO CCN1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCCS4)cc2)CC1 ZINC000064952321 521689304 /nfs/dbraw/zinc/68/93/04/521689304.db2.gz RMNGZQCYGSZZQP-UHFFFAOYSA-N 1 2 488.679 3.474 50 0 JGAALO COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CC[N@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000020453274 521783053 /nfs/dbraw/zinc/78/30/53/521783053.db2.gz PXOUCELRQGGMPZ-UHFFFAOYSA-N 1 2 492.553 3.440 50 0 JGAALO COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CC[N@@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000020453274 521783063 /nfs/dbraw/zinc/78/30/63/521783063.db2.gz PXOUCELRQGGMPZ-UHFFFAOYSA-N 1 2 492.553 3.440 50 0 JGAALO COCCn1c(C)cc(O)c([C@@H](c2cccc(Cl)c2)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697667 522065707 /nfs/dbraw/zinc/06/57/07/522065707.db2.gz ZKESUTSAXGFAFM-XMMPIXPASA-N 1 2 468.985 3.469 50 0 JGAALO COC[C@@H](C)Nc1ncnc2sc(C(=O)NCC3([NH+]4CCOCC4)CCCCC3)c(C)c21 ZINC000014996420 522255945 /nfs/dbraw/zinc/25/59/45/522255945.db2.gz STNHQEALVZPQFB-MRXNPFEDSA-N 1 2 461.632 3.211 50 0 JGAALO COC[C@H](C)Nc1ncnc2sc(C(=O)NCC3([NH+]4CCOCC4)CCCCC3)c(C)c21 ZINC000014996422 522631117 /nfs/dbraw/zinc/63/11/17/522631117.db2.gz STNHQEALVZPQFB-INIZCTEOSA-N 1 2 461.632 3.211 50 0 JGAALO COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@@H]1c3ccccc3CCN1C2=O ZINC000008661681 523044390 /nfs/dbraw/zinc/04/43/90/523044390.db2.gz XRSUIHFCORSDSE-SVBPBHIXSA-N 1 2 498.583 3.284 50 0 JGAALO CC[C@@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000002652196 523131519 /nfs/dbraw/zinc/13/15/19/523131519.db2.gz ALZOHZTVXPQJFE-IBGZPJMESA-N 1 2 464.595 3.417 50 0 JGAALO COc1ccc(-c2nc(C(=O)NC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)cs2)cc1OC ZINC000022609655 523191103 /nfs/dbraw/zinc/19/11/03/523191103.db2.gz DNONEVGKRNDFOR-LJQANCHMSA-N 1 2 453.564 3.458 50 0 JGAALO COc1ccc(-c2nc(C(=O)NC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)cs2)cc1OC ZINC000022609655 523191109 /nfs/dbraw/zinc/19/11/09/523191109.db2.gz DNONEVGKRNDFOR-LJQANCHMSA-N 1 2 453.564 3.458 50 0 JGAALO CCn1c2ccccc2nc(SCC(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c1=O ZINC000033259838 523284093 /nfs/dbraw/zinc/28/40/93/523284093.db2.gz PNSFVMNFGRJQCI-UHFFFAOYSA-N 1 2 486.041 3.100 50 0 JGAALO CCc1c(C)nc2n(c1=O)CN(CC[NH+]1CCOCC1)CN2c1ccc(Cl)cc1Cl ZINC000038830191 523713018 /nfs/dbraw/zinc/71/30/18/523713018.db2.gz DJMYDSYPHJLIHN-UHFFFAOYSA-N 1 2 452.386 3.122 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)cc2)CC1 ZINC000022471584 523914157 /nfs/dbraw/zinc/91/41/57/523914157.db2.gz ZSSIVFDOKRJCHL-UHFFFAOYSA-N 1 2 497.596 3.079 50 0 JGAALO C[NH+]1CCN(c2cc3c(cc2S(=O)(=O)N2CCCCCC2)C(=O)Nc2ccccc2O3)CC1 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O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CC[NH+](C2CCCCC2)CC1 ZINC000020644452 555846042 /nfs/dbraw/zinc/84/60/42/555846042.db2.gz CXTWPUSTEZCKLH-UHFFFAOYSA-N 1 2 458.584 3.045 50 0 JGAALO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2[nH]c1=S ZINC000020645587 555846823 /nfs/dbraw/zinc/84/68/23/555846823.db2.gz QVKVEYXCUFUFAR-UHFFFAOYSA-N 1 2 484.622 3.017 50 0 JGAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000021132836 555849881 /nfs/dbraw/zinc/84/98/81/555849881.db2.gz RNRRVAMPTIDTNP-UHFFFAOYSA-N 1 2 455.881 3.082 50 0 JGAALO COc1cccc(OC[C@H](O)CNC(=O)C[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000015006486 555850822 /nfs/dbraw/zinc/85/08/22/555850822.db2.gz ARUIQIGWZRTYRI-GJZUVCINSA-N 1 2 462.546 3.187 50 0 JGAALO COc1cccc(OC[C@H](O)CNC(=O)C[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000015006486 555850825 /nfs/dbraw/zinc/85/08/25/555850825.db2.gz ARUIQIGWZRTYRI-GJZUVCINSA-N 1 2 462.546 3.187 50 0 JGAALO COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ncccn2)CC1 ZINC000015017606 555858672 /nfs/dbraw/zinc/85/86/72/555858672.db2.gz XYALGUKDVRVENS-ILBGXUMGSA-N 1 2 457.534 3.074 50 0 JGAALO Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O ZINC000011911735 555859479 /nfs/dbraw/zinc/85/94/79/555859479.db2.gz ITIRILUINARQMU-QDPGVEIFSA-N 1 2 485.588 3.198 50 0 JGAALO CCCCn1c(SCC(=O)NCC(C)(C)[NH+]2CCOCC2)nc2sc(C)c(C)c2c1=O ZINC000022090126 555872876 /nfs/dbraw/zinc/87/28/76/555872876.db2.gz PQLGWFAWCRQGIU-UHFFFAOYSA-N 1 2 466.673 3.194 50 0 JGAALO C[C@H]1CCc2c(sc3ncnc(N4CC[NH+](Cc5cc(=O)n6ccsc6n5)CC4)c23)C1 ZINC000015143787 555880395 /nfs/dbraw/zinc/88/03/95/555880395.db2.gz NMQAYEVELYJTFD-AWEZNQCLSA-N 1 2 452.609 3.208 50 0 JGAALO Cc1cc(N2CCN(S(=O)(=O)c3cc(Br)ccc3C)CC2)nc(C(C)C)[nH+]1 ZINC000015357414 555900657 /nfs/dbraw/zinc/90/06/57/555900657.db2.gz WDAYYNRIKLOWLC-UHFFFAOYSA-N 1 2 453.406 3.490 50 0 JGAALO NC(=O)c1c2c(sc1NC(=O)C[N@@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)CCCC2 ZINC000015523995 555913246 /nfs/dbraw/zinc/91/32/46/555913246.db2.gz VMTXAUPVNXELJK-UHFFFAOYSA-N 1 2 481.544 3.290 50 0 JGAALO NC(=O)c1c2c(sc1NC(=O)C[N@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)CCCC2 ZINC000015523995 555913248 /nfs/dbraw/zinc/91/32/48/555913248.db2.gz VMTXAUPVNXELJK-UHFFFAOYSA-N 1 2 481.544 3.290 50 0 JGAALO CCOC(=O)c1c2c(sc1NC(=O)C[NH+]1CCC(C(=O)N3CCCCCC3)CC1)CCC2 ZINC000015543924 555914279 /nfs/dbraw/zinc/91/42/79/555914279.db2.gz MHRUHIXRUPNBAQ-UHFFFAOYSA-N 1 2 461.628 3.467 50 0 JGAALO C[NH+](C)CCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccc(Br)cc2s1 ZINC000012342335 555954913 /nfs/dbraw/zinc/95/49/13/555954913.db2.gz AAFPRWMALUXYSV-UHFFFAOYSA-N 1 2 482.425 3.427 50 0 JGAALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000022848710 555956958 /nfs/dbraw/zinc/95/69/58/555956958.db2.gz RQPHQYJSDYCIGH-QGZVFWFLSA-N 1 2 480.506 3.448 50 0 JGAALO Cc1oc2nc(C)nc(N3CCCC3)c2c1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015727807 555966628 /nfs/dbraw/zinc/96/66/28/555966628.db2.gz WGIBVCVYKPOUPK-UHFFFAOYSA-N 1 2 463.538 3.127 50 0 JGAALO O=c1cc(CN2CC[NH+](Cn3c4ccccc4nc3SC(F)F)CC2)nc2ccccn12 ZINC000022924023 555976533 /nfs/dbraw/zinc/97/65/33/555976533.db2.gz NQLKAHAHJVAWNN-UHFFFAOYSA-N 1 2 456.522 3.134 50 0 JGAALO O=c1cc(C[NH+]2CCN(Cn3c4ccccc4nc3SC(F)F)CC2)nc2ccccn12 ZINC000022924023 555976534 /nfs/dbraw/zinc/97/65/34/555976534.db2.gz NQLKAHAHJVAWNN-UHFFFAOYSA-N 1 2 456.522 3.134 50 0 JGAALO COc1ccc(CN(C(=O)C[NH+]2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)C2CC2)cc1 ZINC000022932155 555984918 /nfs/dbraw/zinc/98/49/18/555984918.db2.gz ZOTXMOHNSHTKGD-UHFFFAOYSA-N 1 2 483.609 3.030 50 0 JGAALO CC(C)CNC(=O)C[NH+]1CCN(Cn2nc(Nc3ccccc3Cl)sc2=S)CC1 ZINC000022933491 555986011 /nfs/dbraw/zinc/98/60/11/555986011.db2.gz CDLZCERLNFBGSI-UHFFFAOYSA-N 1 2 455.053 3.418 50 0 JGAALO CC[C@H]1CCCCN1C(=O)[C@H](C)[NH+]1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000022933670 555986282 /nfs/dbraw/zinc/98/62/82/555986282.db2.gz LMKPVNTYVDCKKR-HKUYNNGSSA-N 1 2 470.536 3.321 50 0 JGAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774032 555992406 /nfs/dbraw/zinc/99/24/06/555992406.db2.gz HQRFMIOQMOIPEV-AREMUKBSSA-N 1 2 472.564 3.336 50 0 JGAALO Cc1ccc2[nH+]c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(Br)cc3)C(C)C)cn2c1 ZINC000023029276 556000784 /nfs/dbraw/zinc/00/07/84/556000784.db2.gz BZQULWOOPIEVAR-IBGZPJMESA-N 1 2 480.384 3.452 50 0 JGAALO O=C(NCc1cn2ccccc2[nH+]1)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl ZINC000012531841 556001806 /nfs/dbraw/zinc/00/18/06/556001806.db2.gz KBGAIXXHURCUAE-UHFFFAOYSA-N 1 2 484.965 3.275 50 0 JGAALO CC(C)(CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1)[NH+]1CCOCC1 ZINC000012532545 556003338 /nfs/dbraw/zinc/00/33/38/556003338.db2.gz DQEMJDAPVKTLDU-UHFFFAOYSA-N 1 2 483.993 3.049 50 0 JGAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@@H]3CCCN(C(=O)c4ccncc4)C3)cc2)CC1 ZINC000023128574 556018000 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/nfs/dbraw/zinc/04/89/24/556048924.db2.gz RHOIOWJXSQXYAV-LJQANCHMSA-N 1 2 467.378 3.399 50 0 JGAALO CCOC(=O)C1CCN(C(=O)COc2ccc(-c3ccc(F)cc3)cc2C[NH+]2CCN(C)CC2)CC1 ZINC000023363273 556049767 /nfs/dbraw/zinc/04/97/67/556049767.db2.gz GLDNMTGRLDXLHJ-UHFFFAOYSA-N 1 2 497.611 3.421 50 0 JGAALO C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012573029 556073895 /nfs/dbraw/zinc/07/38/95/556073895.db2.gz FWLBCPWOFRZMFG-YKSBVNFPSA-N 1 2 471.623 3.053 50 0 JGAALO C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012573022 556073985 /nfs/dbraw/zinc/07/39/85/556073985.db2.gz FWLBCPWOFRZMFG-GBXCKJPGSA-N 1 2 471.623 3.053 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc(F)cc1 ZINC000012577819 556076765 /nfs/dbraw/zinc/07/67/65/556076765.db2.gz PQNPJIJBQONWTI-OAQYLSRUSA-N 1 2 492.523 3.144 50 0 JGAALO COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2[nH+]ccn2C)cc1 ZINC000012580074 556078426 /nfs/dbraw/zinc/07/84/26/556078426.db2.gz RYUHXQLMUZOCOI-HSZRJFAPSA-N 1 2 482.606 3.044 50 0 JGAALO O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023736815 556086754 /nfs/dbraw/zinc/08/67/54/556086754.db2.gz UJBAJMJYAWMGAL-UHFFFAOYSA-N 1 2 485.587 3.236 50 0 JGAALO COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000015953422 556087160 /nfs/dbraw/zinc/08/71/60/556087160.db2.gz GNGWXSYWMDWUTA-BFMBIBTESA-N 1 2 458.555 3.290 50 0 biogenic JGAALO COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000015953422 556087161 /nfs/dbraw/zinc/08/71/61/556087161.db2.gz GNGWXSYWMDWUTA-BFMBIBTESA-N 1 2 458.555 3.290 50 0 biogenic JGAALO O=C(CCC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCCCO2 ZINC000023817371 556089375 /nfs/dbraw/zinc/08/93/75/556089375.db2.gz PQBSCQPIXQYAFF-UHFFFAOYSA-N 1 2 450.535 3.090 50 0 JGAALO O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1 ZINC000023818627 556089704 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O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945536 563206276 /nfs/dbraw/zinc/20/62/76/563206276.db2.gz WHOFIXWXWQXBIJ-QHCPKHFHSA-N 1 2 468.573 3.405 50 0 JGAALO COC(=O)c1cc(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc(C(=O)OC)c1 ZINC000054263432 569589534 /nfs/dbraw/zinc/58/95/34/569589534.db2.gz SUPDUHRKVINWPX-RMKNXTFCSA-N 1 2 453.564 3.288 50 0 JGAALO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(Cc1ccc(Sc3nncn3C)o1)CCO2 ZINC000055042458 569590465 /nfs/dbraw/zinc/59/04/65/569590465.db2.gz ZSENUSAWISXVMP-OAQYLSRUSA-N 1 2 497.621 3.481 50 0 JGAALO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(Cc1ccc(Sc3nncn3C)o1)CCO2 ZINC000055042458 569590466 /nfs/dbraw/zinc/59/04/66/569590466.db2.gz ZSENUSAWISXVMP-OAQYLSRUSA-N 1 2 497.621 3.481 50 0 JGAALO O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945497 569592729 /nfs/dbraw/zinc/59/27/29/569592729.db2.gz MUMXFKNUIHRPHP-XMMPIXPASA-N 1 2 478.568 3.147 50 0 JGAALO 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C[C@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl ZINC000008724967 569600066 /nfs/dbraw/zinc/60/00/66/569600066.db2.gz MLKWDZSMYYAXNI-ZDUSSCGKSA-N 1 2 450.370 3.163 50 0 JGAALO C[C@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl ZINC000008724967 569600067 /nfs/dbraw/zinc/60/00/67/569600067.db2.gz MLKWDZSMYYAXNI-ZDUSSCGKSA-N 1 2 450.370 3.163 50 0 JGAALO COC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000057414951 569600408 /nfs/dbraw/zinc/60/04/08/569600408.db2.gz MDOOWICKLTXGCY-JOCHJYFZSA-N 1 2 454.958 3.252 50 0 JGAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCC(NC(=O)OC(C)(C)C)CC3)C2C(=O)OC)cc1 ZINC000057415176 569600588 /nfs/dbraw/zinc/60/05/88/569600588.db2.gz OMOFAANEGLBOJG-OAQYLSRUSA-N 1 2 472.586 3.019 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000057415523 569600831 /nfs/dbraw/zinc/60/08/31/569600831.db2.gz UXZNGHCYGMUPQX-DEOSSOPVSA-N 1 2 464.566 3.079 50 0 JGAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4C)CC3)C2C(=O)OC)cc1 ZINC000057415378 569600856 /nfs/dbraw/zinc/60/08/56/569600856.db2.gz IZRVRQOPIBHKLV-RUZDIDTESA-N 1 2 478.593 3.305 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000057415527 569600862 /nfs/dbraw/zinc/60/08/62/569600862.db2.gz QEBFYPDONNBESP-VWLOTQADSA-N 1 2 478.593 3.387 50 0 JGAALO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2CN1C(=O)C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000061997575 569609836 /nfs/dbraw/zinc/60/98/36/569609836.db2.gz YGUKFOGMGKOUJF-VWLOTQADSA-N 1 2 460.578 3.033 50 0 biogenic JGAALO Cc1c(C)n(-c2cc(Cl)ccc2C)c2ncn(CCC(=O)NCCc3c[nH+]c[nH]3)c(=O)c12 ZINC000032999286 569613570 /nfs/dbraw/zinc/61/35/70/569613570.db2.gz RNJUZYKQTMZHNO-UHFFFAOYSA-N 1 2 452.946 3.238 50 0 JGAALO Cc1c(C)n(-c2cc(Cl)ccc2C)c2ncn(CCC(=O)NCCc3c[nH]c[nH+]3)c(=O)c12 ZINC000032999286 569613571 /nfs/dbraw/zinc/61/35/71/569613571.db2.gz RNJUZYKQTMZHNO-UHFFFAOYSA-N 1 2 452.946 3.238 50 0 JGAALO CC1=C(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)SCCO1 ZINC000063552084 569615485 /nfs/dbraw/zinc/61/54/85/569615485.db2.gz NFGJXSJIPBQFRC-UHFFFAOYSA-N 1 2 484.597 3.311 50 0 JGAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C ZINC000033325726 569623821 /nfs/dbraw/zinc/62/38/21/569623821.db2.gz JPVSKDDUXVFIKV-DEOSSOPVSA-N 1 2 492.645 3.485 50 0 JGAALO CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2cc[nH+]c2)CCSCC1 ZINC000033528288 569627405 /nfs/dbraw/zinc/62/74/05/569627405.db2.gz DXMCXLDSIHCGBO-UHFFFAOYSA-N 1 2 453.612 3.228 50 0 JGAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3cc(C)[nH+]c(N4CCOCC4)n3)cc2)c1 ZINC000064802169 569631936 /nfs/dbraw/zinc/63/19/36/569631936.db2.gz PJKGDAVICSNKRM-UHFFFAOYSA-N 1 2 485.566 3.183 50 0 JGAALO Cc1cccc(CN(C(=O)c2ccco2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)c1 ZINC000034675465 569641194 /nfs/dbraw/zinc/64/11/94/569641194.db2.gz OFYSGYDAYVRQAP-UHFFFAOYSA-N 1 2 461.562 3.426 50 0 JGAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)n(C)c2C)CC1 ZINC000065035973 569652888 /nfs/dbraw/zinc/65/28/88/569652888.db2.gz FBRDHAGXELOPKO-UHFFFAOYSA-N 1 2 493.699 3.108 50 0 JGAALO C[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062216 569655748 /nfs/dbraw/zinc/65/57/48/569655748.db2.gz ZWYBBEDVSOUSSM-INIZCTEOSA-N 1 2 483.059 3.182 50 0 JGAALO O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](c1ccccc1)[N@@H+]1CCc2ccccc2C1 ZINC000034863227 569667891 /nfs/dbraw/zinc/66/78/91/569667891.db2.gz ZQTFPVDSMJLEJW-SANMLTNESA-N 1 2 491.613 3.446 50 0 JGAALO O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](c1ccccc1)[N@H+]1CCc2ccccc2C1 ZINC000034863227 569667892 /nfs/dbraw/zinc/66/78/92/569667892.db2.gz ZQTFPVDSMJLEJW-SANMLTNESA-N 1 2 491.613 3.446 50 0 JGAALO COc1cccc(N2CCN(C(=O)CC[C@H]3CCCN(c4cc(NC5CC5)[nH+]cn4)C3)CC2)c1 ZINC000065245185 569669957 /nfs/dbraw/zinc/66/99/57/569669957.db2.gz UGPKFGJHDASIBY-HXUWFJFHSA-N 1 2 464.614 3.405 50 0 JGAALO COc1cccc(N2CCN(C(=O)CC[C@H]3CCCN(c4cc(NC5CC5)nc[nH+]4)C3)CC2)c1 ZINC000065245185 569669959 /nfs/dbraw/zinc/66/99/59/569669959.db2.gz UGPKFGJHDASIBY-HXUWFJFHSA-N 1 2 464.614 3.405 50 0 JGAALO CCOc1ccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1 ZINC000065295384 569670242 /nfs/dbraw/zinc/67/02/42/569670242.db2.gz KSWGCPFLFKNSIX-UHFFFAOYSA-N 1 2 457.538 3.190 50 0 JGAALO COc1ccc(C)cc1NC(=O)Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000065295454 569670280 /nfs/dbraw/zinc/67/02/80/569670280.db2.gz OGHKKVKWMNRVAT-UHFFFAOYSA-N 1 2 457.538 3.109 50 0 JGAALO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000065329681 569674706 /nfs/dbraw/zinc/67/47/06/569674706.db2.gz LAEITBZUXDJUPI-UHFFFAOYSA-N 1 2 471.989 3.159 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc4cccnc43)c2)CC1 ZINC000035334183 569681020 /nfs/dbraw/zinc/68/10/20/569681020.db2.gz HDJLEGAZQNMDOQ-UHFFFAOYSA-N 1 2 458.971 3.467 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(SCc4ccccc4)ns3)c2)CC1 ZINC000035362655 569682411 /nfs/dbraw/zinc/68/24/11/569682411.db2.gz SHTHRHZDOUVKIH-UHFFFAOYSA-N 1 2 489.648 3.019 50 0 JGAALO CCOc1cc([C@@H]2NC(=O)N=C(C[N@H+]3CC=C(c4ccccc4)CC3)C2C(=O)OC)ccc1O ZINC000067285656 569683499 /nfs/dbraw/zinc/68/34/99/569683499.db2.gz CXWZRTFASQNABW-DEOSSOPVSA-N 1 2 463.534 3.361 50 0 JGAALO CCOc1cc([C@@H]2NC(=O)N=C(C[N@@H+]3CC=C(c4ccccc4)CC3)C2C(=O)OC)ccc1O ZINC000067285656 569683501 /nfs/dbraw/zinc/68/35/01/569683501.db2.gz CXWZRTFASQNABW-DEOSSOPVSA-N 1 2 463.534 3.361 50 0 JGAALO CCOc1cc([C@@H]2NC(=O)NC(C[N@H+]3CC=C(c4ccccc4)CC3)=C2C(=O)OC)ccc1O ZINC000067285656 569683503 /nfs/dbraw/zinc/68/35/03/569683503.db2.gz CXWZRTFASQNABW-DEOSSOPVSA-N 1 2 463.534 3.361 50 0 JGAALO CCOc1cc([C@@H]2NC(=O)NC(C[N@@H+]3CC=C(c4ccccc4)CC3)=C2C(=O)OC)ccc1O ZINC000067285656 569683504 /nfs/dbraw/zinc/68/35/04/569683504.db2.gz CXWZRTFASQNABW-DEOSSOPVSA-N 1 2 463.534 3.361 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287515 569684575 /nfs/dbraw/zinc/68/45/75/569684575.db2.gz LEEKRKNILKWBCN-RUZDIDTESA-N 1 2 478.593 3.305 50 0 JGAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c(=O)c2C1 ZINC000067291347 569685442 /nfs/dbraw/zinc/68/54/42/569685442.db2.gz PDQGWKJRNBZHLB-UHFFFAOYSA-N 1 2 496.589 3.497 50 0 JGAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c(=O)c2C1 ZINC000067291347 569685443 /nfs/dbraw/zinc/68/54/43/569685443.db2.gz PDQGWKJRNBZHLB-UHFFFAOYSA-N 1 2 496.589 3.497 50 0 JGAALO O=C(c1ccc(Cn2c(=O)c3cccn3c3cccnc32)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000035423326 569692932 /nfs/dbraw/zinc/69/29/32/569692932.db2.gz LIMMYOPDYJOKGM-UHFFFAOYSA-N 1 2 467.529 3.249 50 0 JGAALO COc1ccc(OC)c(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C(C)(C)C)cc2)C(=O)N3)c1 ZINC000035430694 569695102 /nfs/dbraw/zinc/69/51/02/569695102.db2.gz VVFJWPFKRHODGD-UHFFFAOYSA-N 1 2 478.593 3.351 50 0 JGAALO O=C(NCCCN1CCCC1=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000035512295 569698467 /nfs/dbraw/zinc/69/84/67/569698467.db2.gz JRAJAIUUOLYVEY-UHFFFAOYSA-N 1 2 475.568 3.443 50 0 JGAALO CN1CC[NH+](Cc2cccc(NC(=O)/C=C/c3ccc(I)o3)c2)CC1 ZINC000072026812 569699447 /nfs/dbraw/zinc/69/94/47/569699447.db2.gz XNDKYSJEQDBHBD-SOFGYWHQSA-N 1 2 451.308 3.284 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000035559310 569703702 /nfs/dbraw/zinc/70/37/02/569703702.db2.gz OPWKMOVUZJYACX-VWLOTQADSA-N 1 2 490.629 3.417 50 0 JGAALO COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@H]3CCC[N@@H+]32)cc1 ZINC000035828532 569712733 /nfs/dbraw/zinc/71/27/33/569712733.db2.gz CGAMFBLKDIWBOA-UAFMIMERSA-N 1 2 469.335 3.293 50 0 JGAALO COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@H]3CCC[N@H+]32)cc1 ZINC000035828532 569712734 /nfs/dbraw/zinc/71/27/34/569712734.db2.gz CGAMFBLKDIWBOA-UAFMIMERSA-N 1 2 469.335 3.293 50 0 JGAALO CC[N@@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)c32)C1 ZINC000035888282 569721303 /nfs/dbraw/zinc/72/13/03/569721303.db2.gz PYZDBLSYCSQTRV-UHFFFAOYSA-N 1 2 465.579 3.069 50 0 JGAALO CC[N@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)c32)C1 ZINC000035888282 569721304 /nfs/dbraw/zinc/72/13/04/569721304.db2.gz PYZDBLSYCSQTRV-UHFFFAOYSA-N 1 2 465.579 3.069 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1 ZINC000095348997 569722382 /nfs/dbraw/zinc/72/23/82/569722382.db2.gz FGYPKBMNDXGNHS-UHFFFAOYSA-N 1 2 478.362 3.061 50 0 JGAALO Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000095482545 569725001 /nfs/dbraw/zinc/72/50/01/569725001.db2.gz MKSAXPMCHFPRRI-QGZVFWFLSA-N 1 2 450.004 3.384 50 0 JGAALO C[C@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1 ZINC000095903340 569729426 /nfs/dbraw/zinc/72/94/26/569729426.db2.gz RAZZYFNQQDIKGG-NLFFAJNJSA-N 1 2 455.574 3.041 50 0 JGAALO C[C@H](C[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1 ZINC000095903344 569729448 /nfs/dbraw/zinc/72/94/48/569729448.db2.gz RAZZYFNQQDIKGG-CJFMBICVSA-N 1 2 455.574 3.041 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccc(C)cc1 ZINC000035949309 569735983 /nfs/dbraw/zinc/73/59/83/569735983.db2.gz BJHAHWNIZYKSDN-HHHXNRCGSA-N 1 2 476.621 3.470 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(F)cc1 ZINC000035949430 569736194 /nfs/dbraw/zinc/73/61/94/569736194.db2.gz XFNPQFHUANRXTR-SANMLTNESA-N 1 2 480.584 3.301 50 0 JGAALO COc1ccccc1[C@H]1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(CC[NH+]1CCOCC1)C(C)=O ZINC000035961293 569736956 /nfs/dbraw/zinc/73/69/56/569736956.db2.gz NFLAJPNJHIRWQZ-AREMUKBSSA-N 1 2 492.620 3.170 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1F ZINC000096210255 569737942 /nfs/dbraw/zinc/73/79/42/569737942.db2.gz VAMHGYGHWKQSCV-OAQYLSRUSA-N 1 2 461.534 3.004 50 0 JGAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(Cc2ccco2)C1=O ZINC000096211066 569738267 /nfs/dbraw/zinc/73/82/67/569738267.db2.gz URSFOSVEKQYOBP-FQEVSTJZSA-N 1 2 466.003 3.461 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C ZINC000036005453 569747066 /nfs/dbraw/zinc/74/70/66/569747066.db2.gz KWZNSSPIINCLKX-HSZRJFAPSA-N 1 2 499.656 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C ZINC000036005453 569747068 /nfs/dbraw/zinc/74/70/68/569747068.db2.gz KWZNSSPIINCLKX-HSZRJFAPSA-N 1 2 499.656 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036013883 569748734 /nfs/dbraw/zinc/74/87/34/569748734.db2.gz BAFJZCMMFQCNCR-JOCHJYFZSA-N 1 2 489.016 3.188 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036013883 569748735 /nfs/dbraw/zinc/74/87/35/569748735.db2.gz BAFJZCMMFQCNCR-JOCHJYFZSA-N 1 2 489.016 3.188 50 0 JGAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036024462 569750401 /nfs/dbraw/zinc/75/04/01/569750401.db2.gz UDTAENXALTUCRD-HTAPYJJXSA-N 1 2 477.577 3.492 50 0 JGAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(CC2CC2)C1=O ZINC000036038458 569752248 /nfs/dbraw/zinc/75/22/48/569752248.db2.gz DROGYGBZZFASGY-IBGZPJMESA-N 1 2 473.561 3.443 50 0 JGAALO COc1ccccc1C(=O)N1CC[NH+]([C@@H](C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036311955 569759949 /nfs/dbraw/zinc/75/99/49/569759949.db2.gz YQBCGOKNNRGLKG-XMMPIXPASA-N 1 2 465.550 3.379 50 0 JGAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036341849 569764817 /nfs/dbraw/zinc/76/48/17/569764817.db2.gz FGAMTSIJZWXPNN-HSZRJFAPSA-N 1 2 493.560 3.377 50 0 JGAALO COCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036346166 569768943 /nfs/dbraw/zinc/76/89/43/569768943.db2.gz MSHHEHWTPWDWID-VWLOTQADSA-N 1 2 494.636 3.423 50 0 JGAALO COCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036346166 569768944 /nfs/dbraw/zinc/76/89/44/569768944.db2.gz MSHHEHWTPWDWID-VWLOTQADSA-N 1 2 494.636 3.423 50 0 JGAALO COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H](O)C[NH+]1CCOCC1 ZINC000036346166 569768946 /nfs/dbraw/zinc/76/89/46/569768946.db2.gz MSHHEHWTPWDWID-VWLOTQADSA-N 1 2 494.636 3.423 50 0 JGAALO COCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)CN1CCOCC1 ZINC000036346268 569769466 /nfs/dbraw/zinc/76/94/66/569769466.db2.gz SYBXBCHTSFFBLM-DEOSSOPVSA-N 1 2 498.599 3.254 50 0 JGAALO COCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)CN1CCOCC1 ZINC000036346268 569769467 /nfs/dbraw/zinc/76/94/67/569769467.db2.gz SYBXBCHTSFFBLM-DEOSSOPVSA-N 1 2 498.599 3.254 50 0 JGAALO COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)C[NH+]1CCOCC1 ZINC000036346268 569769468 /nfs/dbraw/zinc/76/94/68/569769468.db2.gz SYBXBCHTSFFBLM-DEOSSOPVSA-N 1 2 498.599 3.254 50 0 JGAALO CC(C)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c2cnn(C(C)C)c2n1 ZINC000036378409 569773761 /nfs/dbraw/zinc/77/37/61/569773761.db2.gz NOHVOAXNJAHBMH-UHFFFAOYSA-N 1 2 484.626 3.324 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NC(c3ccccc3)c3ccccc3)nc2)CC1 ZINC000036447655 569776050 /nfs/dbraw/zinc/77/60/50/569776050.db2.gz NDKJHZWTEBDXMZ-UHFFFAOYSA-N 1 2 496.658 3.016 50 0 JGAALO COc1ccccc1-c1nc(NCC[NH+]2CCOCC2)nc2nn(-c3ccc(Cl)cc3)c(N)c21 ZINC000037357725 569783579 /nfs/dbraw/zinc/78/35/79/569783579.db2.gz SODIEWZGRQFKBW-UHFFFAOYSA-N 1 2 479.972 3.471 50 0 JGAALO CC(C)CN(CCC(=O)NCC[NH+]1CCOCC1)c1nc(-c2ccco2)nc2ccccc21 ZINC000037382440 569785253 /nfs/dbraw/zinc/78/52/53/569785253.db2.gz LWHMSBJXDWDELU-UHFFFAOYSA-N 1 2 451.571 3.191 50 0 JGAALO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[N@@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000101373793 569795097 /nfs/dbraw/zinc/79/50/97/569795097.db2.gz FQINUZILZURSPU-RUZDIDTESA-N 1 2 479.552 3.380 50 0 JGAALO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[N@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000101373793 569795098 /nfs/dbraw/zinc/79/50/98/569795098.db2.gz FQINUZILZURSPU-RUZDIDTESA-N 1 2 479.552 3.380 50 0 JGAALO CCOc1ccc(-c2nnn(C[NH+]3CCC(C(=O)Nc4ccc(Br)cn4)CC3)n2)cc1 ZINC000040149212 569818639 /nfs/dbraw/zinc/81/86/39/569818639.db2.gz VAGGAICGPRITRC-UHFFFAOYSA-N 1 2 486.374 3.205 50 0 JGAALO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000040450307 569828341 /nfs/dbraw/zinc/82/83/41/569828341.db2.gz WIINRTVHJRNTTC-UHFFFAOYSA-N 1 2 492.439 3.255 50 0 JGAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)N[C@@H](c3cccs3)c3ccc(F)cc3)CC2)C1 ZINC000103300004 569834626 /nfs/dbraw/zinc/83/46/26/569834626.db2.gz GLQQZFVSLMBNRH-BVFVYWQFSA-N 1 2 486.657 3.215 50 0 JGAALO CCOC(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)[NH+](C)C)c(Br)c1 ZINC000048313056 569845711 /nfs/dbraw/zinc/84/57/11/569845711.db2.gz CIYAYTXMBBFWIL-HNNXBMFYSA-N 1 2 461.403 3.269 50 0 JGAALO CCOc1ccc(-n2c(C[NH2+][C@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1 ZINC000049597279 569849561 /nfs/dbraw/zinc/84/95/61/569849561.db2.gz UJBNYFWAOZNDOR-QGZVFWFLSA-N 1 2 478.574 3.283 50 0 JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2)C1 ZINC000049693958 569849990 /nfs/dbraw/zinc/84/99/90/569849990.db2.gz RUZCERCUQQVLLI-HBIYDYFMSA-N 1 2 452.964 3.208 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@@H]2C[N@H+](C[C@@H](O)COc3ccccc3C)CCO2)cc1 ZINC000105039192 569851608 /nfs/dbraw/zinc/85/16/08/569851608.db2.gz NNKWSBDHSQDMEI-RPBOFIJWSA-N 1 2 452.595 3.296 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@@H]2C[N@@H+](C[C@@H](O)COc3ccccc3C)CCO2)cc1 ZINC000105039192 569851609 /nfs/dbraw/zinc/85/16/09/569851609.db2.gz NNKWSBDHSQDMEI-RPBOFIJWSA-N 1 2 452.595 3.296 50 0 JGAALO COc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)C[C@@H]2CCCC[C@@H]21 ZINC000106748116 569855521 /nfs/dbraw/zinc/85/55/21/569855521.db2.gz HJFURHYONNNQIW-PMVMPFDFSA-N 1 2 478.593 3.017 50 0 JGAALO C[C@@H](C(=O)N1[C@H](C)CCC[C@@H]1C)[NH+]1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000108936028 569859943 /nfs/dbraw/zinc/85/99/43/569859943.db2.gz RINIDQPTADUOFW-KSZLIROESA-N 1 2 470.536 3.319 50 0 JGAALO COCCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COc1ccccc1 ZINC000169679143 569869472 /nfs/dbraw/zinc/86/94/72/569869472.db2.gz UFCVRJPUUZBLFW-ZWKOTPCHSA-N 1 2 471.623 3.388 50 0 JGAALO COCCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COc1ccccc1 ZINC000169679143 569869473 /nfs/dbraw/zinc/86/94/73/569869473.db2.gz UFCVRJPUUZBLFW-ZWKOTPCHSA-N 1 2 471.623 3.388 50 0 JGAALO O=C(CSC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Oc1ccc(F)cc1F ZINC000215679096 569877387 /nfs/dbraw/zinc/87/73/87/569877387.db2.gz MCPNIMXDBQRBJG-UHFFFAOYSA-N 1 2 466.531 3.435 50 0 JGAALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(Cc2nnc(-c3cccs3)o2)CC1 ZINC000245026635 570054583 /nfs/dbraw/zinc/05/45/83/570054583.db2.gz NEEXWZJIPPJOGF-UHFFFAOYSA-N 1 2 473.558 3.365 50 0 JGAALO Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)c(C)c1 ZINC000245312549 570063748 /nfs/dbraw/zinc/06/37/48/570063748.db2.gz VTJYMRPSTHWBLE-UECWXEIQSA-N 1 2 480.362 3.497 50 0 JGAALO 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Cc1ccccc1Cn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009123996 554914707 /nfs/dbraw/zinc/91/47/07/554914707.db2.gz WFHDGJWCSVSXAY-UHFFFAOYSA-N 1 2 471.605 3.245 50 0 JGAALO COc1ccc(C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009285077 555059035 /nfs/dbraw/zinc/05/90/35/555059035.db2.gz REUFAEDVQJRCBK-UHFFFAOYSA-N 1 2 484.578 3.045 50 0 JGAALO Cc1oc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c2c1c(C)n[nH]c2=O ZINC000009339157 555107655 /nfs/dbraw/zinc/10/76/55/555107655.db2.gz UHZRQAAASZSOMB-LBPRGKRZSA-N 1 2 485.545 3.206 50 0 JGAALO CC[C@H]1CN(C(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c2ccccc2O1 ZINC000009406003 555165574 /nfs/dbraw/zinc/16/55/74/555165574.db2.gz IFGGSABUTUOGAD-NRFANRHFSA-N 1 2 463.582 3.240 50 0 JGAALO O=C(COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009419740 555186506 /nfs/dbraw/zinc/18/65/06/555186506.db2.gz JADLOTAYJODULN-UHFFFAOYSA-N 1 2 457.486 3.288 50 0 biogenic JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cccc(Cl)c2)cn3C)CC1 ZINC000009435708 555207114 /nfs/dbraw/zinc/20/71/14/555207114.db2.gz HNEIJKBWRUKEHZ-UHFFFAOYSA-N 1 2 463.962 3.306 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)CC2)cc1 ZINC000009467605 555245296 /nfs/dbraw/zinc/24/52/96/555245296.db2.gz VCNRNYOMEQXVPN-GOSISDBHSA-N 1 2 468.579 3.159 50 0 JGAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000009477431 555258146 /nfs/dbraw/zinc/25/81/46/555258146.db2.gz SJOOSADSGOWEFF-UHFFFAOYSA-N 1 2 476.968 3.147 50 0 JGAALO CCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009477428 555258175 /nfs/dbraw/zinc/25/81/75/555258175.db2.gz UVWUWAHRKWLJQM-UHFFFAOYSA-N 1 2 457.571 3.362 50 0 JGAALO O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1cn2c3c(ccc(Cl)c3c1=O)OCC2 ZINC000009477715 555258895 /nfs/dbraw/zinc/25/88/95/555258895.db2.gz PPQRSJOWZBXJTF-UHFFFAOYSA-N 1 2 484.959 3.129 50 0 JGAALO COc1ccc(C(=O)NCc2cn3ccccc3[nH+]2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000009516913 555309141 /nfs/dbraw/zinc/30/91/41/555309141.db2.gz IVDTZQHUUSXKOP-UHFFFAOYSA-N 1 2 464.547 3.094 50 0 JGAALO C[C@@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000013146085 555344320 /nfs/dbraw/zinc/34/43/20/555344320.db2.gz IBTNATYBOMNCHX-UZLBHIALSA-N 1 2 473.422 3.438 50 0 JGAALO COc1ccc(OCC[NH+]2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1 ZINC000013164280 555364347 /nfs/dbraw/zinc/36/43/47/555364347.db2.gz NPFDQUCFPOKEBW-UHFFFAOYSA-N 1 2 466.582 3.162 50 0 JGAALO C[NH+](C)Cc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000009663348 555370768 /nfs/dbraw/zinc/37/07/68/555370768.db2.gz PQTBGRPAZZIRFV-JOCHJYFZSA-N 1 2 493.633 3.101 50 0 JGAALO C[NH+](C)Cc1ccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000009663348 555370772 /nfs/dbraw/zinc/37/07/72/555370772.db2.gz PQTBGRPAZZIRFV-JOCHJYFZSA-N 1 2 493.633 3.101 50 0 JGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)NC(=O)Nc1ccc2c(c1)OCO2 ZINC000013296426 555372464 /nfs/dbraw/zinc/37/24/64/555372464.db2.gz TUAPJWRZVFFURK-UHFFFAOYSA-N 1 2 466.454 3.124 50 0 JGAALO CCCCn1c(N)c(N(Cc2ccccc2)C(=O)C[N@@H+]2CCc3sccc3[C@H]2C)c(=O)[nH]c1=O ZINC000009584650 555393375 /nfs/dbraw/zinc/39/33/75/555393375.db2.gz YFZSOQHXGCEOEL-QGZVFWFLSA-N 1 2 481.622 3.133 50 0 JGAALO CCCCn1c(N)c(N(Cc2ccccc2)C(=O)C[N@H+]2CCc3sccc3[C@H]2C)c(=O)[nH]c1=O ZINC000009584650 555393378 /nfs/dbraw/zinc/39/33/78/555393378.db2.gz YFZSOQHXGCEOEL-QGZVFWFLSA-N 1 2 481.622 3.133 50 0 JGAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)cc12 ZINC000009597579 555414738 /nfs/dbraw/zinc/41/47/38/555414738.db2.gz KPVMYNCKGRBYAG-UHFFFAOYSA-N 1 2 476.533 3.144 50 0 JGAALO O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009711994 555435065 /nfs/dbraw/zinc/43/50/65/555435065.db2.gz VJVLXQPAIVFUKP-UHFFFAOYSA-N 1 2 457.563 3.165 50 0 JGAALO Cc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2s1 ZINC000009610887 555441986 /nfs/dbraw/zinc/44/19/86/555441986.db2.gz APELGKDLIQGOBE-FQEVSTJZSA-N 1 2 487.651 3.042 50 0 JGAALO CCOc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2C)cc1S(=O)(=O)N1CCCC1 ZINC000009723826 555455850 /nfs/dbraw/zinc/45/58/50/555455850.db2.gz ZRJOUNOEMVPEIU-MRXNPFEDSA-N 1 2 463.625 3.489 50 0 JGAALO CCOc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2C)cc1S(=O)(=O)N1CCCC1 ZINC000009723826 555455855 /nfs/dbraw/zinc/45/58/55/555455855.db2.gz ZRJOUNOEMVPEIU-MRXNPFEDSA-N 1 2 463.625 3.489 50 0 JGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br ZINC000009728921 555463214 /nfs/dbraw/zinc/46/32/14/555463214.db2.gz HURJTTDAJDCTPE-UHFFFAOYSA-N 1 2 491.411 3.322 50 0 JGAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009744778 555476295 /nfs/dbraw/zinc/47/62/95/555476295.db2.gz RKZOAPDOAQLHCW-IBGZPJMESA-N 1 2 476.499 3.357 50 0 JGAALO CCNc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c21)CC[N@@H+](C)C3 ZINC000019897406 555532924 /nfs/dbraw/zinc/53/29/24/555532924.db2.gz MDLZTUKHRSXKQA-UHFFFAOYSA-N 1 2 470.624 3.229 50 0 JGAALO CCNc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c21)CC[N@H+](C)C3 ZINC000019897406 555532928 /nfs/dbraw/zinc/53/29/28/555532928.db2.gz MDLZTUKHRSXKQA-UHFFFAOYSA-N 1 2 470.624 3.229 50 0 JGAALO CC1CC[NH+](Cc2nnc(SCC(=O)NC(=O)Nc3ccccc3)n2C[C@H]2CCCO2)CC1 ZINC000019897555 555533216 /nfs/dbraw/zinc/53/32/16/555533216.db2.gz ABNYGCZKRVKEPC-LJQANCHMSA-N 1 2 472.615 3.129 50 0 JGAALO COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019897781 555533264 /nfs/dbraw/zinc/53/32/64/555533264.db2.gz AFWKSOMAEVODPS-QFIPXVFZSA-N 1 2 452.482 3.208 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000019909099 555537068 /nfs/dbraw/zinc/53/70/68/555537068.db2.gz LYPMAIHDZNRZPC-XMMPIXPASA-N 1 2 466.603 3.408 50 0 JGAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc(Br)c1 ZINC000019929034 555545379 /nfs/dbraw/zinc/54/53/79/555545379.db2.gz WIWHOWVUFHSJOJ-RMKNXTFCSA-N 1 2 492.439 3.073 50 0 JGAALO CC1(C)CC(=O)c2cc(C(=O)NCCC[NH+]3CCOCC3)c(=O)n(-c3ccc(Cl)cc3)c2C1 ZINC000019939296 555557601 /nfs/dbraw/zinc/55/76/01/555557601.db2.gz UOCJVIJZMYGWIT-UHFFFAOYSA-N 1 2 471.985 3.098 50 0 JGAALO COC(=O)c1ccc(Oc2coc3c(ccc4c3CN(CCC[NH+]3CCOCC3)CO4)c2=O)cc1 ZINC000013728878 555602284 /nfs/dbraw/zinc/60/22/84/555602284.db2.gz SMPSMORMDYVMHE-UHFFFAOYSA-N 1 2 480.517 3.246 50 0 JGAALO CCc1[nH+]c2ccccc2n1CC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000020084680 555631643 /nfs/dbraw/zinc/63/16/43/555631643.db2.gz WBAWUYZSUINJBH-UHFFFAOYSA-N 1 2 472.427 3.380 50 0 JGAALO Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCCC[NH+]4CCOCC4)cc32)c1 ZINC000020113332 555651021 /nfs/dbraw/zinc/65/10/21/555651021.db2.gz UWXHEYIBEZHEQN-UHFFFAOYSA-N 1 2 453.608 3.394 50 0 JGAALO Cc1nc(C(=O)NC[C@@H](C)Oc2ccc(CN3CC[NH+](Cc4cccnc4)CC3)cc2)cs1 ZINC000020118689 555655162 /nfs/dbraw/zinc/65/51/62/555655162.db2.gz DWDVBJQDSQVUOL-LJQANCHMSA-N 1 2 465.623 3.362 50 0 JGAALO CC[C@H](c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1Cc1ccccc1)[NH+](C)C ZINC000014023042 555673975 /nfs/dbraw/zinc/67/39/75/555673975.db2.gz QQVYLXKWUMOPCP-HXUWFJFHSA-N 1 2 496.637 3.009 50 0 JGAALO COc1ccc(C2=NN(C(=O)C[N@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 ZINC000014066595 555675702 /nfs/dbraw/zinc/67/57/02/555675702.db2.gz HVVTVACVBLDTJL-UZUQRXQVSA-N 1 2 496.589 3.306 50 0 JGAALO COc1ccc(C2=NN(C(=O)C[N@@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccco3)C2)cc1 ZINC000014066595 555675704 /nfs/dbraw/zinc/67/57/04/555675704.db2.gz HVVTVACVBLDTJL-UZUQRXQVSA-N 1 2 496.589 3.306 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)C2=O ZINC000014124661 555696175 /nfs/dbraw/zinc/69/61/75/555696175.db2.gz NGOMEFLOVNKVQA-PMFMOCITSA-N 1 2 455.584 3.008 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCC[C@H](c3nc4ccccc4s3)C1)C2=O ZINC000014124661 555696181 /nfs/dbraw/zinc/69/61/81/555696181.db2.gz NGOMEFLOVNKVQA-PMFMOCITSA-N 1 2 455.584 3.008 50 0 JGAALO CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020207013 555698103 /nfs/dbraw/zinc/69/81/03/555698103.db2.gz HFFXETZPEJKTDP-JOCHJYFZSA-N 1 2 482.972 3.241 50 0 JGAALO CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020207013 555698104 /nfs/dbraw/zinc/69/81/04/555698104.db2.gz HFFXETZPEJKTDP-JOCHJYFZSA-N 1 2 482.972 3.241 50 0 JGAALO C[C@]1(c2cc3ccccc3o2)NC(=O)N(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000014129554 555699348 /nfs/dbraw/zinc/69/93/48/555699348.db2.gz COFQKFOZXZIPFY-AREMUKBSSA-N 1 2 490.516 3.237 50 0 JGAALO COc1ccc(-n2c(S[C@H](C)C(=O)NC(=O)NC3CC3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000010398872 555705454 /nfs/dbraw/zinc/70/54/54/555705454.db2.gz HETOMKHRLBXQOD-HZPDHXFCSA-N 1 2 472.615 3.292 50 0 JGAALO COc1ccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC3CC3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000010398870 555705498 /nfs/dbraw/zinc/70/54/98/555705498.db2.gz HETOMKHRLBXQOD-CVEARBPZSA-N 1 2 472.615 3.292 50 0 JGAALO O=C(COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014145297 555708155 /nfs/dbraw/zinc/70/81/55/555708155.db2.gz SAFCOEOMVQWUKP-UHFFFAOYSA-N 1 2 480.561 3.284 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020213949 555708406 /nfs/dbraw/zinc/70/84/06/555708406.db2.gz LHRWTINJAJJKMC-JOCHJYFZSA-N 1 2 454.958 3.333 50 0 JGAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000014246654 555749979 /nfs/dbraw/zinc/74/99/79/555749979.db2.gz DTSWRPVNJVCHRI-JOCHJYFZSA-N 1 2 492.041 3.236 50 0 JGAALO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014251751 555754039 /nfs/dbraw/zinc/75/40/39/555754039.db2.gz PZYLGMGZIRNPCN-UHFFFAOYSA-N 1 2 457.456 3.434 50 0 JGAALO C[C@@H](NC(=O)C(=O)NCc1ccco1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289111 555759713 /nfs/dbraw/zinc/75/97/13/555759713.db2.gz YCUTVZLTXVKOIW-VGSWGCGISA-N 1 2 470.570 3.165 50 0 JGAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)N2CCCCC2)CC1 ZINC000020289620 555760857 /nfs/dbraw/zinc/76/08/57/555760857.db2.gz HOBGZBDIUXNQNU-AUSIDOKSSA-N 1 2 470.639 3.137 50 0 JGAALO COc1ccc(OC)c([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020308273 555764191 /nfs/dbraw/zinc/76/41/91/555764191.db2.gz ARWIAGHTCSGUHT-XMMPIXPASA-N 1 2 478.545 3.386 50 0 JGAALO COc1cccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020308375 555764479 /nfs/dbraw/zinc/76/44/79/555764479.db2.gz ARWYXXRQSJOAPE-HSZRJFAPSA-N 1 2 464.518 3.078 50 0 JGAALO CSc1ccc(CN(C)C(=O)C[N@@H+]2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000011497459 555784407 /nfs/dbraw/zinc/78/44/07/555784407.db2.gz FPWHEGIWXXNZTN-UHFFFAOYSA-N 1 2 461.653 3.072 50 0 JGAALO CSc1ccc(CN(C)C(=O)C[N@H+]2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000011497459 555784409 /nfs/dbraw/zinc/78/44/09/555784409.db2.gz 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ZINC000012813499 195145510 /nfs/dbraw/zinc/14/55/10/195145510.db2.gz GPFGUJMFDRFASI-UHFFFAOYSA-N 1 2 451.493 3.245 50 0 JGAALO CCCOc1ccc(C(F)(F)F)cc1NC(=O)C[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000012817890 195147981 /nfs/dbraw/zinc/14/79/81/195147981.db2.gz BIPNUZMFBDIWGC-UHFFFAOYSA-N 1 2 457.493 3.004 50 0 JGAALO COc1cccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 ZINC000012894185 195174571 /nfs/dbraw/zinc/17/45/71/195174571.db2.gz KOADTXAFRIZXKM-VWLOTQADSA-N 1 2 495.601 3.186 50 0 JGAALO O=C(CSc1nnc(NCCc2cccs2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012907243 195180367 /nfs/dbraw/zinc/18/03/67/195180367.db2.gz WXCVEJRVFRJHGF-UHFFFAOYSA-N 1 2 489.692 3.495 50 0 JGAALO Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1 ZINC000020614470 195186543 /nfs/dbraw/zinc/18/65/43/195186543.db2.gz BULRBPXTCNMRFZ-XMMPIXPASA-N 1 2 486.572 3.342 50 0 JGAALO Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000020614383 195186679 /nfs/dbraw/zinc/18/66/79/195186679.db2.gz FYDONALRCBYOID-DEOSSOPVSA-N 1 2 486.572 3.342 50 0 JGAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1C ZINC000020614872 195187329 /nfs/dbraw/zinc/18/73/29/195187329.db2.gz MPVKSQFDLGLOHE-JOCHJYFZSA-N 1 2 455.580 3.438 50 0 JGAALO C[C@@H](NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)c1ccccc1 ZINC000020679035 195203311 /nfs/dbraw/zinc/20/33/11/195203311.db2.gz NZRAHDSMVNESSM-LJQANCHMSA-N 1 2 460.669 3.024 50 0 JGAALO CC(C)(C)C1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCC[NH+]3CCOCC3)cc1O2 ZINC000020650874 195195918 /nfs/dbraw/zinc/19/59/18/195195918.db2.gz PQKYTARNSJEFRH-UHFFFAOYSA-N 1 2 458.599 3.454 50 0 JGAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n([C@@H](C)CCc2ccccc2)c1O ZINC000020758004 195216908 /nfs/dbraw/zinc/21/69/08/195216908.db2.gz GTPZVCBYYMPSOY-NPMXOYFQSA-N 1 2 460.534 3.161 50 0 biogenic JGAALO COc1ccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000020767394 195222801 /nfs/dbraw/zinc/22/28/01/195222801.db2.gz OTCZHYJBQMJYJT-UHFFFAOYSA-N 1 2 472.394 3.337 50 0 JGAALO CC[N@H+](CCCNC(=O)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1)c1cccc(C)c1 ZINC000020927555 195249570 /nfs/dbraw/zinc/24/95/70/195249570.db2.gz KGDJKAGVJPDUIV-RUZDIDTESA-N 1 2 476.621 3.365 50 0 JGAALO CC[N@@H+](CCCNC(=O)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1)c1cccc(C)c1 ZINC000020927555 195249573 /nfs/dbraw/zinc/24/95/73/195249573.db2.gz KGDJKAGVJPDUIV-RUZDIDTESA-N 1 2 476.621 3.365 50 0 JGAALO O=C(Nc1nc2c(s1)CC[C@H]2C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000020984863 195260207 /nfs/dbraw/zinc/26/02/07/195260207.db2.gz PYIUWFHLBFRNNT-LJQANCHMSA-N 1 2 490.585 3.498 50 0 JGAALO O=C(CCc1ccccc1)N1CCC(C(=O)Nc2ccn(Cc3cn4ccccc4[nH+]3)n2)CC1 ZINC000058171174 195370844 /nfs/dbraw/zinc/37/08/44/195370844.db2.gz TVNUQDVHWBGVLE-UHFFFAOYSA-N 1 2 456.550 3.389 50 0 JGAALO O=c1oc2ccccc2n1CCC[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000058192776 195372957 /nfs/dbraw/zinc/37/29/57/195372957.db2.gz KHAJGOFQARXXQK-UHFFFAOYSA-N 1 2 470.378 3.298 50 0 JGAALO CC(C)(C)NC(=O)c1ccc(NC(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)cc1 ZINC000058313171 195377383 /nfs/dbraw/zinc/37/73/83/195377383.db2.gz DZDVISKLCGIQIT-UHFFFAOYSA-N 1 2 454.571 3.248 50 0 JGAALO CC(C)C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(C2CC2)C1=O ZINC000096211132 129991931 /nfs/dbraw/zinc/99/19/31/129991931.db2.gz RJDGARUNTRAFKO-GOSISDBHSA-N 1 2 459.534 3.195 50 0 JGAALO CN(Cc1ccccc1)c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)c1ccc(F)cc1)C2 ZINC000096281855 130029328 /nfs/dbraw/zinc/02/93/28/130029328.db2.gz WVOBKTZKWKMTPX-UHFFFAOYSA-N 1 2 461.541 3.287 50 0 JGAALO CC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000096503519 130110712 /nfs/dbraw/zinc/11/07/12/130110712.db2.gz ZYXMDZSWYYAZIG-FLIBITNWSA-N 1 2 467.551 3.018 50 0 JGAALO COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](C(C)C)[NH+]2CCOCC2)c1 ZINC000025327436 518154763 /nfs/dbraw/zinc/15/47/63/518154763.db2.gz SDPWRJMGHZFSQG-OAQYLSRUSA-N 1 2 496.029 3.236 50 0 JGAALO CC(C)c1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1 ZINC000033115497 519838730 /nfs/dbraw/zinc/83/87/30/519838730.db2.gz HXLHNBSLUQEQLU-UHFFFAOYSA-N 1 2 471.623 3.091 50 0 JGAALO CCOc1ccc(CN(Cc2nc(C(=O)N3CC[NH+](C)CC3)co2)Cc2ccc3c(c2)OCO3)cc1 ZINC000036061530 520967759 /nfs/dbraw/zinc/96/77/59/520967759.db2.gz OEZLUFSFIUOVCT-UHFFFAOYSA-N 1 2 492.576 3.392 50 0 JGAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N4CCOCC4)cc(CC)[nH+]3)o2)C1 ZINC000036028480 521108440 /nfs/dbraw/zinc/10/84/40/521108440.db2.gz XTUQMGYOFRNYSR-QGZVFWFLSA-N 1 2 488.610 3.176 50 0 JGAALO CCOC(=O)[C@@H]1CCCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]Cc2nonc2C)C1 ZINC000014987710 521122513 /nfs/dbraw/zinc/12/25/13/521122513.db2.gz WWOCMZGDTLPMNZ-MRXNPFEDSA-N 1 2 469.542 3.013 50 0 JGAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)C1=O ZINC000022515887 521123039 /nfs/dbraw/zinc/12/30/39/521123039.db2.gz ZRCLNJVSDJSTPI-SANMLTNESA-N 1 2 482.556 3.234 50 0 JGAALO CCOC(=O)[C@H]1CCCC[N@@H+]1Cc1cccc(OC2CCN(C(=O)c3cc4ncccn4n3)CC2)c1 ZINC000012455153 521287308 /nfs/dbraw/zinc/28/73/08/521287308.db2.gz HNWCRYYRVSXAJH-XMMPIXPASA-N 1 2 491.592 3.331 50 0 JGAALO CCOC(=O)[C@H]1CCCC[N@H+]1Cc1cccc(OC2CCN(C(=O)c3cc4ncccn4n3)CC2)c1 ZINC000012455153 521287313 /nfs/dbraw/zinc/28/73/13/521287313.db2.gz HNWCRYYRVSXAJH-XMMPIXPASA-N 1 2 491.592 3.331 50 0 JGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)N(C)c4ccc(F)cc4)CC3)c2c1 ZINC000022752870 521309922 /nfs/dbraw/zinc/30/99/22/521309922.db2.gz ZGLNVVWEMVDGCL-UHFFFAOYSA-N 1 2 453.514 3.111 50 0 biogenic,in-vitro JGAALO CCCN(C)c1cc(CC)[nH+]c(SCc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2)n1 ZINC000036038546 521515372 /nfs/dbraw/zinc/51/53/72/521515372.db2.gz ZMONPBPZUBKPJW-UHFFFAOYSA-N 1 2 455.628 3.482 50 0 JGAALO CC[NH+]1CCN(c2c3cc(OC)c(OC)cc3ncc2S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000020382020 521696935 /nfs/dbraw/zinc/69/69/35/521696935.db2.gz WXDHNDQAORNHTI-UHFFFAOYSA-N 1 2 471.579 3.235 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)c1c(F)cccc1F)CC2 ZINC000034756334 522332210 /nfs/dbraw/zinc/33/22/10/522332210.db2.gz MNQFAYQHSQROSW-UHFFFAOYSA-N 1 2 496.537 3.485 50 0 JGAALO CN(CCc1noc(-c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)n1)C(=O)c1ccccc1 ZINC000033273493 522996079 /nfs/dbraw/zinc/99/60/79/522996079.db2.gz LOECTWYFTFXQMM-UHFFFAOYSA-N 1 2 496.571 3.409 50 0 JGAALO CCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2OC)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697376 523138396 /nfs/dbraw/zinc/13/83/96/523138396.db2.gz BLGFASDKJRFWFN-RUZDIDTESA-N 1 2 464.566 3.206 50 0 JGAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N(C)Cc3nonc3C)c21 ZINC000014990613 523145406 /nfs/dbraw/zinc/14/54/06/523145406.db2.gz HSHRPGFLQPEWKF-UHFFFAOYSA-N 1 2 468.539 3.129 50 0 JGAALO CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022796984 523194746 /nfs/dbraw/zinc/19/47/46/523194746.db2.gz UVBNZWCCGBUTIC-UHFFFAOYSA-N 1 2 475.033 3.481 50 0 JGAALO CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022796984 523194753 /nfs/dbraw/zinc/19/47/53/523194753.db2.gz UVBNZWCCGBUTIC-UHFFFAOYSA-N 1 2 475.033 3.481 50 0 JGAALO COCCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COc1ccccc1 ZINC000036161533 523268186 /nfs/dbraw/zinc/26/81/86/523268186.db2.gz UFCVRJPUUZBLFW-MSOLQXFVSA-N 1 2 471.623 3.388 50 0 JGAALO COCCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COc1ccccc1 ZINC000036161533 523268191 /nfs/dbraw/zinc/26/81/91/523268191.db2.gz UFCVRJPUUZBLFW-MSOLQXFVSA-N 1 2 471.623 3.388 50 0 JGAALO CC[C@H]1Oc2ccc(Cl)cc2N(CC(=O)N2CC[NH+](Cc3noc4ccccc43)CC2)C1=O ZINC000021664378 523418299 /nfs/dbraw/zinc/41/82/99/523418299.db2.gz SLBLDUMGZUBMKT-HXUWFJFHSA-N 1 2 468.941 3.330 50 0 JGAALO COc1ccc(/C=C\C(=O)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1OC ZINC000033403048 523429522 /nfs/dbraw/zinc/42/95/22/523429522.db2.gz XEZCPGOQPCWCHK-BENRWUELSA-N 1 2 499.567 3.311 50 0 JGAALO CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000016839142 523487215 /nfs/dbraw/zinc/48/72/15/523487215.db2.gz YGXABOWNMLBYCX-UHFFFAOYSA-N 1 2 459.525 3.256 50 0 JGAALO CC[C@]1(c2ccc(C)cc2)NC(=O)N(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000023847154 523628724 /nfs/dbraw/zinc/62/87/24/523628724.db2.gz FMBKWAGYGMFTJI-AREMUKBSSA-N 1 2 478.549 3.189 50 0 JGAALO COc1ccc(CCNC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3OC)CC2)cc1 ZINC000036255630 523967504 /nfs/dbraw/zinc/96/75/04/523967504.db2.gz RRJMBNCMEBWSTI-SANMLTNESA-N 1 2 479.621 3.379 50 0 JGAALO COc1ccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4ccc5c(c4)OCO5)[nH]c(=O)c3C2)cc1 ZINC000033331805 524039675 /nfs/dbraw/zinc/03/96/75/524039675.db2.gz IPORIPUGKZJYEE-UHFFFAOYSA-N 1 2 480.546 3.209 50 0 JGAALO COc1ccc(C[N@H+]2CCc3nc(SCC(=O)Nc4ccc5c(c4)OCO5)[nH]c(=O)c3C2)cc1 ZINC000033331805 524039676 /nfs/dbraw/zinc/03/96/76/524039676.db2.gz IPORIPUGKZJYEE-UHFFFAOYSA-N 1 2 480.546 3.209 50 0 JGAALO 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/nfs/dbraw/zinc/79/46/91/555794691.db2.gz BSYBGEHLDPODEU-UHFFFAOYSA-N 1 2 461.522 3.367 50 0 JGAALO Cn1ncc2c1nc[nH+]c2SCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 ZINC000011684593 555799055 /nfs/dbraw/zinc/79/90/55/555799055.db2.gz DHLZWYPHWFRYLI-UHFFFAOYSA-N 1 2 455.931 3.350 50 0 JGAALO CN(c1ccnc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000020532783 555803509 /nfs/dbraw/zinc/80/35/09/555803509.db2.gz KAVWLYWZTAVEHZ-UHFFFAOYSA-N 1 2 468.554 3.004 50 0 JGAALO COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011720037 555805691 /nfs/dbraw/zinc/80/56/91/555805691.db2.gz GGPUEXCVIAIJTE-AWEZNQCLSA-N 1 2 472.032 3.488 50 0 JGAALO C[C@@H]1Cc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2N1C(=O)C1CCC1 ZINC000020556733 555808218 /nfs/dbraw/zinc/80/82/18/555808218.db2.gz WTGJSLQJVASUDE-LJQANCHMSA-N 1 2 453.608 3.271 50 0 JGAALO COc1ccc2[nH]c(CCN(C)C(=O)COc3ccc(N(C)Cc4ccc(F)cc4)nn3)[nH+]c2c1 ZINC000011785137 555817047 /nfs/dbraw/zinc/81/70/47/555817047.db2.gz 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456.461 3.309 50 0 JGAALO CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)C[N@@H+](Cc2ccc(CO)o2)CC1=O ZINC000014537939 555827757 /nfs/dbraw/zinc/82/77/57/555827757.db2.gz KXECYXCOYRIEMT-FQEVSTJZSA-N 1 2 456.461 3.309 50 0 JGAALO O=C(c1nn(CCc2ccccc2)c2c1C[N@H+](Cc1cccc3c1OCO3)CC2)N1CCC(O)CC1 ZINC000014538834 555828643 /nfs/dbraw/zinc/82/86/43/555828643.db2.gz JDUGTLVOWPRSKC-UHFFFAOYSA-N 1 2 488.588 3.010 50 0 JGAALO O=C(c1nn(CCc2ccccc2)c2c1C[N@@H+](Cc1cccc3c1OCO3)CC2)N1CCC(O)CC1 ZINC000014538834 555828645 /nfs/dbraw/zinc/82/86/45/555828645.db2.gz JDUGTLVOWPRSKC-UHFFFAOYSA-N 1 2 488.588 3.010 50 0 JGAALO C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc([NH+]4CCC(C)CC4)cc3)cc2)C1=O ZINC000011858244 555837867 /nfs/dbraw/zinc/83/78/67/555837867.db2.gz CSADWJZAXZHRDA-KRWDZBQOSA-N 1 2 477.608 3.036 50 0 JGAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC[NH+]1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000020644143 555845983 /nfs/dbraw/zinc/84/59/83/555845983.db2.gz ZUZNJYYQLXRWES-UHFFFAOYSA-N 1 2 472.998 3.338 50 0 JGAALO Cc1ccc(S(=O)(=O)N(C)c2cncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000021931445 555857197 /nfs/dbraw/zinc/85/71/97/555857197.db2.gz OEQHNKZGZHZAQX-UHFFFAOYSA-N 1 2 464.591 3.173 50 0 JGAALO Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O ZINC000011910455 555857720 /nfs/dbraw/zinc/85/77/20/555857720.db2.gz ATYJAFQSWCXGAF-AJTFRIOCSA-N 1 2 489.551 3.295 50 0 JGAALO COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ncccn2)CC1 ZINC000015017607 555858815 /nfs/dbraw/zinc/85/88/15/555858815.db2.gz XYALGUKDVRVENS-ZCYQVOJMSA-N 1 2 457.534 3.074 50 0 JGAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)CC1 ZINC000022025351 555864237 /nfs/dbraw/zinc/86/42/37/555864237.db2.gz BGSIMSHBRLZJRB-SFHVURJKSA-N 1 2 479.606 3.367 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1OC ZINC000022025301 555864248 /nfs/dbraw/zinc/86/42/48/555864248.db2.gz YSILTAPKQVUOII-UHFFFAOYSA-N 1 2 466.582 3.292 50 0 JGAALO Cc1cc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)CC2)nc(C(C)C)[nH+]1 ZINC000022242417 555895718 /nfs/dbraw/zinc/89/57/18/555895718.db2.gz YLDRYWMISNKHPE-LJQANCHMSA-N 1 2 490.530 3.337 50 0 JGAALO CC(=O)N1CCCc2cc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)ccc21 ZINC000015334388 555899409 /nfs/dbraw/zinc/89/94/09/555899409.db2.gz RJNKWJQQFYFSBJ-UHFFFAOYSA-N 1 2 478.014 3.024 50 0 JGAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCOc3cccnc3)c21 ZINC000012098876 555906086 /nfs/dbraw/zinc/90/60/86/555906086.db2.gz SMNOXOMJHLDYBU-UHFFFAOYSA-N 1 2 479.562 3.369 50 0 JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)Nc4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415379 555907371 /nfs/dbraw/zinc/90/73/71/555907371.db2.gz BHNNKKGQCNXMPC-JOCHJYFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)Nc4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415379 555907373 /nfs/dbraw/zinc/90/73/73/555907373.db2.gz BHNNKKGQCNXMPC-JOCHJYFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022357001 555924456 /nfs/dbraw/zinc/92/44/56/555924456.db2.gz VEDPEDNPNSTQSH-UHFFFAOYSA-N 1 2 496.558 3.453 50 0 JGAALO CCc1ccc(C[N@@H+]2C[C@H](Sc3ccc(OC)cc3)C[C@H]2C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012164218 555932287 /nfs/dbraw/zinc/93/22/87/555932287.db2.gz HOPROMMPQNLDTA-ZTCOLXNVSA-N 1 2 488.675 3.296 50 0 JGAALO CCc1ccc(C[N@H+]2C[C@H](Sc3ccc(OC)cc3)C[C@H]2C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012164218 555932290 /nfs/dbraw/zinc/93/22/90/555932290.db2.gz HOPROMMPQNLDTA-ZTCOLXNVSA-N 1 2 488.675 3.296 50 0 JGAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)[NH+]1CCC(C(=O)OC)CC1)S2 ZINC000022853691 555960668 /nfs/dbraw/zinc/96/06/68/555960668.db2.gz VUZBEZISEMBOCB-SFHVURJKSA-N 1 2 460.556 3.050 50 0 JGAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000022918809 555972495 /nfs/dbraw/zinc/97/24/95/555972495.db2.gz FXSURIKZRXNQOC-LJQANCHMSA-N 1 2 491.057 3.269 50 0 JGAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)C1 ZINC000022921503 555974961 /nfs/dbraw/zinc/97/49/61/555974961.db2.gz SSNDTYQRYZCPKN-QZTJIDSGSA-N 1 2 497.640 3.413 50 0 JGAALO O=C(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000015739844 555983705 /nfs/dbraw/zinc/98/37/05/555983705.db2.gz AYPYTYBPSTXTMB-UHFFFAOYSA-N 1 2 456.955 3.498 50 0 JGAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1F ZINC000022932501 555985120 /nfs/dbraw/zinc/98/51/20/555985120.db2.gz FEQSSMLFIFDCSE-UHFFFAOYSA-N 1 2 468.573 3.263 50 0 JGAALO COc1ccccc1CNC(=O)[C@H](C)[NH+]1CCN(Cc2ccc(Br)s2)CC1 ZINC000022934715 555987500 /nfs/dbraw/zinc/98/75/00/555987500.db2.gz HYTDHYMDYPIXRL-HNNXBMFYSA-N 1 2 452.418 3.342 50 0 JGAALO CCN1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)CS4)cc2)CC1 ZINC000022937275 555990170 /nfs/dbraw/zinc/99/01/70/555990170.db2.gz BGYNKDNSWZCWGM-QGZVFWFLSA-N 1 2 474.652 3.305 50 0 JGAALO Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1C ZINC000022942517 555993105 /nfs/dbraw/zinc/99/31/05/555993105.db2.gz IVBKPIHUYYXYJZ-UHFFFAOYSA-N 1 2 463.409 3.483 50 0 JGAALO O=C([C@H]1COc2ccccc2O1)N(CCC[NH+]1CCOCC1)c1nc2c(cc(F)cc2F)s1 ZINC000022997782 555997691 /nfs/dbraw/zinc/99/76/91/555997691.db2.gz OXKHZSNGQXDOIH-LJQANCHMSA-N 1 2 475.517 3.470 50 0 JGAALO O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107726 556008993 /nfs/dbraw/zinc/00/89/93/556008993.db2.gz NXLBEWSCWWSSCY-HSZRJFAPSA-N 1 2 451.954 3.299 50 0 JGAALO COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000023129474 556018852 /nfs/dbraw/zinc/01/88/52/556018852.db2.gz ITXITXZXMUJHDM-UHFFFAOYSA-N 1 2 481.622 3.445 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1)c1ccc(Cl)cc1 ZINC000012548002 556025323 /nfs/dbraw/zinc/02/53/23/556025323.db2.gz HWBTVXDLVJICCM-JOCHJYFZSA-N 1 2 463.925 3.229 50 0 JGAALO COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2cn3ccccc3[nH+]2)cc1OC ZINC000012548054 556025328 /nfs/dbraw/zinc/02/53/28/556025328.db2.gz OBDBQVOEYTYBOV-UHFFFAOYSA-N 1 2 460.490 3.299 50 0 JGAALO CCOC(=O)C1CC[NH+]([C@H](c2ccc(OC)c(OC)c2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157092 556025570 /nfs/dbraw/zinc/02/55/70/556025570.db2.gz HEKLZPMWTCAHRL-GOSISDBHSA-N 1 2 460.556 3.187 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1F ZINC000012551683 556033611 /nfs/dbraw/zinc/03/36/11/556033611.db2.gz JJJMWZPUTLRYBP-NRFANRHFSA-N 1 2 474.533 3.005 50 0 JGAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1 ZINC000023248843 556034796 /nfs/dbraw/zinc/03/47/96/556034796.db2.gz DKKKIZDYTUUERT-UHFFFAOYSA-N 1 2 450.583 3.124 50 0 JGAALO O=C(CN1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000023292309 556038262 /nfs/dbraw/zinc/03/82/62/556038262.db2.gz ZKYRRIJUDKQOPO-UHFFFAOYSA-N 1 2 479.890 3.123 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1F ZINC000012559550 556050365 /nfs/dbraw/zinc/05/03/65/556050365.db2.gz GKBFYBYUQXAJEJ-NRFANRHFSA-N 1 2 474.533 3.005 50 0 JGAALO CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000015936428 556074152 /nfs/dbraw/zinc/07/41/52/556074152.db2.gz GMBXWYFLWMDFLE-MOHJPFBDSA-N 1 2 460.578 3.189 50 0 JGAALO COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000015953424 556087183 /nfs/dbraw/zinc/08/71/83/556087183.db2.gz GNGWXSYWMDWUTA-HFRGRHLUSA-N 1 2 458.555 3.290 50 0 biogenic JGAALO COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000015953424 556087186 /nfs/dbraw/zinc/08/71/86/556087186.db2.gz GNGWXSYWMDWUTA-HFRGRHLUSA-N 1 2 458.555 3.290 50 0 biogenic JGAALO COc1ccc(COC[C@H](O)C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC ZINC000023819884 556090048 /nfs/dbraw/zinc/09/00/48/556090048.db2.gz OLSYAMZXDIRCTH-QGZVFWFLSA-N 1 2 489.922 3.471 50 0 JGAALO O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023866669 556095104 /nfs/dbraw/zinc/09/51/04/556095104.db2.gz HTEXNPZTRSMRBJ-UHFFFAOYSA-N 1 2 499.677 3.333 50 0 JGAALO Cc1cc(=O)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)nn1-c1ccccc1C(F)(F)F ZINC000023873278 556096857 /nfs/dbraw/zinc/09/68/57/556096857.db2.gz OMBSZZWSSFNOEX-UHFFFAOYSA-N 1 2 498.505 3.453 50 0 JGAALO O=C(CSc1nccn1-c1cccc(F)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023907572 556099697 /nfs/dbraw/zinc/09/96/97/556099697.db2.gz ZZYLSJTVTDSTBH-UHFFFAOYSA-N 1 2 454.527 3.177 50 0 JGAALO COC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015987067 556101055 /nfs/dbraw/zinc/10/10/55/556101055.db2.gz YZXXCQWQXHDUDG-WJFTUGDTSA-N 1 2 453.292 3.138 50 0 JGAALO COC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015987067 556101058 /nfs/dbraw/zinc/10/10/58/556101058.db2.gz YZXXCQWQXHDUDG-WJFTUGDTSA-N 1 2 453.292 3.138 50 0 JGAALO COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@@H]3CCC[N@H+]23)cc1 ZINC000015987302 556101444 /nfs/dbraw/zinc/10/14/44/556101444.db2.gz CGAMFBLKDIWBOA-MTQWCTHYSA-N 1 2 469.335 3.293 50 0 JGAALO COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@@H]3CCC[N@@H+]23)cc1 ZINC000015987302 556101447 /nfs/dbraw/zinc/10/14/47/556101447.db2.gz CGAMFBLKDIWBOA-MTQWCTHYSA-N 1 2 469.335 3.293 50 0 JGAALO Cc1c2cc(F)ccc2oc1C(=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000023935915 556102060 /nfs/dbraw/zinc/10/20/60/556102060.db2.gz XJKJFLFGGNVGIL-UHFFFAOYSA-N 1 2 475.542 3.133 50 0 JGAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000023936828 556103164 /nfs/dbraw/zinc/10/31/64/556103164.db2.gz BBRCKMFDAMJPJZ-XMMPIXPASA-N 1 2 465.575 3.291 50 0 JGAALO CCCn1c(C[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023968105 556108299 /nfs/dbraw/zinc/10/82/99/556108299.db2.gz WBAYGEMGZBBRHL-UHFFFAOYSA-N 1 2 496.637 3.177 50 0 JGAALO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023968338 556108663 /nfs/dbraw/zinc/10/86/63/556108663.db2.gz ZYJKXWJGHTZSQR-UHFFFAOYSA-N 1 2 492.576 3.413 50 0 JGAALO COc1cc(OC)cc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)c2[nH+]ccn2C)c1 ZINC000024024446 556117338 /nfs/dbraw/zinc/11/73/38/556117338.db2.gz NPMSPJDPZRZDBJ-UZUQRXQVSA-N 1 2 480.590 3.418 50 0 JGAALO CCc1cc(C(=O)OCC(=O)N2CC[NH+](Cc3cc(OC)c(OC)cc3C)CC2)sc1C ZINC000024061191 556118418 /nfs/dbraw/zinc/11/84/18/556118418.db2.gz VBYITMSSVHVOBY-UHFFFAOYSA-N 1 2 460.596 3.446 50 0 JGAALO O=S(=O)(Cc1ccccc1)N1CC[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000012895677 556125318 /nfs/dbraw/zinc/12/53/18/556125318.db2.gz YWTOZCUFQSKWFE-VWLOTQADSA-N 1 2 466.603 3.241 50 0 JGAALO O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000024229993 556127529 /nfs/dbraw/zinc/12/75/29/556127529.db2.gz VVVPVFCHQHZLDE-UHFFFAOYSA-N 1 2 459.468 3.426 50 0 JGAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000024573282 556136532 /nfs/dbraw/zinc/13/65/32/556136532.db2.gz CZTOBTMJKVIZPQ-GMAHTHKFSA-N 1 2 455.986 3.382 50 0 JGAALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000016571211 556144097 /nfs/dbraw/zinc/14/40/97/556144097.db2.gz QZGATFRQCUJAHS-UHFFFAOYSA-O 1 2 495.515 3.461 50 0 JGAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H](c2ccc(OC)c(OC)c2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000016690078 556152996 /nfs/dbraw/zinc/15/29/96/556152996.db2.gz SSNCNQFMGATLDT-BEFAXECRSA-N 1 2 474.583 3.441 50 0 JGAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](c2ccc(OC)c(OC)c2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000016690078 556152998 /nfs/dbraw/zinc/15/29/98/556152998.db2.gz SSNCNQFMGATLDT-BEFAXECRSA-N 1 2 474.583 3.441 50 0 JGAALO C[NH+](C)C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 ZINC000024767791 556153126 /nfs/dbraw/zinc/15/31/26/556153126.db2.gz ZNDJYOBRPMVQSN-FCHUYYIVSA-N 1 2 493.633 3.142 50 0 JGAALO C[NH+](C)C[C@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 ZINC000024767791 556153129 /nfs/dbraw/zinc/15/31/29/556153129.db2.gz ZNDJYOBRPMVQSN-FCHUYYIVSA-N 1 2 493.633 3.142 50 0 JGAALO CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012951414 556160460 /nfs/dbraw/zinc/16/04/60/556160460.db2.gz SWYVOJSJVHFBBS-UHFFFAOYSA-N 1 2 488.412 3.488 50 0 JGAALO CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012951414 556160461 /nfs/dbraw/zinc/16/04/61/556160461.db2.gz SWYVOJSJVHFBBS-UHFFFAOYSA-N 1 2 488.412 3.488 50 0 JGAALO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000012951968 556160503 /nfs/dbraw/zinc/16/05/03/556160503.db2.gz PPVMWMSYIPLHLC-PVIBPIFHSA-N 1 2 470.525 3.300 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 ZINC000016829713 556162703 /nfs/dbraw/zinc/16/27/03/556162703.db2.gz VZGVMVZRYAYUBR-VWLOTQADSA-N 1 2 499.677 3.202 50 0 JGAALO O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016848409 556169935 /nfs/dbraw/zinc/16/99/35/556169935.db2.gz WVKPGBJECCATAC-UHFFFAOYSA-N 1 2 488.610 3.360 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C)cc2)CC1 ZINC000025009570 556172184 /nfs/dbraw/zinc/17/21/84/556172184.db2.gz QJLSBLFPJUAPHV-UHFFFAOYSA-N 1 2 454.552 3.229 50 0 JGAALO COc1cn(CC(=O)NCc2ccccc2Cl)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974589 556193341 /nfs/dbraw/zinc/19/33/41/556193341.db2.gz CABXDCYCLMXTFS-UHFFFAOYSA-N 1 2 498.986 3.288 50 0 JGAALO CCOc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)o1 ZINC000013006429 556198120 /nfs/dbraw/zinc/19/81/20/556198120.db2.gz SQQDOJBZEGTTJP-UHFFFAOYSA-N 1 2 468.579 3.376 50 0 JGAALO CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)c2c1 ZINC000025178767 556202714 /nfs/dbraw/zinc/20/27/14/556202714.db2.gz RWMKGNDYAILZBL-UHFFFAOYSA-N 1 2 479.562 3.056 50 0 JGAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)[C@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000025290837 556207992 /nfs/dbraw/zinc/20/79/92/556207992.db2.gz VQKLCYYZZVBLRU-QFIPXVFZSA-N 1 2 458.562 3.240 50 0 JGAALO COc1cn(CC(=O)Nc2cccc(C)c2C)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000017135674 556222634 /nfs/dbraw/zinc/22/26/34/556222634.db2.gz YPARDEFRMROVFA-UHFFFAOYSA-N 1 2 460.578 3.435 50 0 JGAALO C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)[NH+]1CCC(NC(=O)c2ccccc2)CC1 ZINC000025830483 556237147 /nfs/dbraw/zinc/23/71/47/556237147.db2.gz WNTOEFOJNVAIQJ-HNNXBMFYSA-N 1 2 474.483 3.273 50 0 JGAALO COc1cccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 ZINC000013040232 556242948 /nfs/dbraw/zinc/24/29/48/556242948.db2.gz STCBMMSPWZKTHG-UHFFFAOYSA-N 1 2 451.976 3.204 50 0 JGAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 ZINC000013040232 556242949 /nfs/dbraw/zinc/24/29/49/556242949.db2.gz STCBMMSPWZKTHG-UHFFFAOYSA-N 1 2 451.976 3.204 50 0 JGAALO CC1(C)Cc2cccc(OCC(=O)NCCn3ncc4c3nc[nH+]c4N3CCCCCC3)c2O1 ZINC000017242899 556243986 /nfs/dbraw/zinc/24/39/86/556243986.db2.gz YBELBAZLNRXNSG-UHFFFAOYSA-N 1 2 464.570 3.115 50 0 JGAALO O=C(C[NH+]1CCC(NC(=O)NCc2ccccc2OC(F)(F)F)CC1)Nc1ccccc1 ZINC000026283123 556251421 /nfs/dbraw/zinc/25/14/21/556251421.db2.gz RVLZLOMNGWAPDC-UHFFFAOYSA-N 1 2 450.461 3.488 50 0 JGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000013059328 556255161 /nfs/dbraw/zinc/25/51/61/556255161.db2.gz DVJHZUIIWLUMTJ-UHFFFAOYSA-N 1 2 494.602 3.331 50 0 JGAALO C[C@@H](c1nc2ccccc2s1)N1CCN(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000026893036 556265440 /nfs/dbraw/zinc/26/54/40/556265440.db2.gz MZKXJFCJZJDILT-FQEVSTJZSA-N 1 2 479.650 3.446 50 0 JGAALO O=C(CSc1nnc(NCc2ccccc2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000027037577 556272782 /nfs/dbraw/zinc/27/27/82/556272782.db2.gz ZMPVPBJAAXWZRQ-UHFFFAOYSA-N 1 2 469.636 3.391 50 0 JGAALO O=C1C[C@H]([NH+]2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000018250361 556316213 /nfs/dbraw/zinc/31/62/13/556316213.db2.gz CWSMVVYHVMBACA-SFHVURJKSA-N 1 2 495.748 3.399 50 0 JGAALO O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000018940520 556325171 /nfs/dbraw/zinc/32/51/71/556325171.db2.gz WCLQQSNPOQZYHQ-UHFFFAOYSA-N 1 2 494.573 3.006 50 0 JGAALO O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013121491 556337844 /nfs/dbraw/zinc/33/78/44/556337844.db2.gz QLPKGKSIYKFSCA-UHFFFAOYSA-N 1 2 488.569 3.198 50 0 JGAALO Cc1ccc(OCc2c(C(=O)NC[C@H]3C[C@@H]4C=C[C@H]3C4)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000019301087 556339315 /nfs/dbraw/zinc/33/93/15/556339315.db2.gz VBLCJAQLTORFRO-TZRRMPRUSA-N 1 2 491.632 3.318 50 0 JGAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000019362585 556345134 /nfs/dbraw/zinc/34/51/34/556345134.db2.gz IEYGGLGDRZBXRO-GOSISDBHSA-N 1 2 462.333 3.172 50 0 JGAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)CC1 ZINC000029616441 556354262 /nfs/dbraw/zinc/35/42/62/556354262.db2.gz VJFPBBZFPOQHBZ-VQIMIIECSA-N 1 2 464.035 3.422 50 0 JGAALO CCS(=O)(=O)N1CCC(NC(=O)c2ccccc2SCc2cn3ccccc3[nH+]2)CC1 ZINC000029809177 556357929 /nfs/dbraw/zinc/35/79/29/556357929.db2.gz QHLNUNXOANIZAE-UHFFFAOYSA-N 1 2 458.609 3.171 50 0 JGAALO Cc1nnc(SCC(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)n1Cc1ccccc1 ZINC000030538103 556366558 /nfs/dbraw/zinc/36/65/58/556366558.db2.gz SMXDDEMQTCMBHI-QHCPKHFHSA-N 1 2 465.623 3.225 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)C1CCN(C(=O)c2csc(Nc3cccc4ccccc43)n2)CC1 ZINC000019809577 556380525 /nfs/dbraw/zinc/38/05/25/556380525.db2.gz OKTVRIHQYNYOBG-UHFFFAOYSA-N 1 2 493.633 3.341 50 0 JGAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000031328154 556395672 /nfs/dbraw/zinc/39/56/72/556395672.db2.gz ZINCKEKVLWJGMX-JOCHJYFZSA-N 1 2 458.562 3.240 50 0 JGAALO Cc1ccc(-n2cnnc2SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1Cl ZINC000031971285 556412263 /nfs/dbraw/zinc/41/22/63/556412263.db2.gz COBSMINQLZJQLL-UHFFFAOYSA-N 1 2 472.014 3.470 50 0 JGAALO COc1ccc(-c2cc(C(=O)Nc3c4c(c(OC)c5c3CC[N@H+](C)C5)OCO4)no2)cc1F ZINC000032124366 556426820 /nfs/dbraw/zinc/42/68/20/556426820.db2.gz AILKXFMBNCAKNL-UHFFFAOYSA-N 1 2 455.442 3.467 50 0 biogenic JGAALO COc1ccc(-c2cc(C(=O)Nc3c4c(c(OC)c5c3CC[N@@H+](C)C5)OCO4)no2)cc1F ZINC000032124366 556426825 /nfs/dbraw/zinc/42/68/25/556426825.db2.gz AILKXFMBNCAKNL-UHFFFAOYSA-N 1 2 455.442 3.467 50 0 biogenic JGAALO O=C(N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000032248122 556434057 /nfs/dbraw/zinc/43/40/57/556434057.db2.gz QLVWZXRSTHJUHP-CLJLJLNGSA-N 1 2 457.574 3.045 50 0 JGAALO O=C(N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1ccccc1 ZINC000032248122 556434059 /nfs/dbraw/zinc/43/40/59/556434059.db2.gz QLVWZXRSTHJUHP-CLJLJLNGSA-N 1 2 457.574 3.045 50 0 JGAALO C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000032429864 556435293 /nfs/dbraw/zinc/43/52/93/556435293.db2.gz MMOYWJIWWKLJME-KURKYZTESA-N 1 2 472.051 3.132 50 0 JGAALO C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000032429864 556435294 /nfs/dbraw/zinc/43/52/94/556435294.db2.gz MMOYWJIWWKLJME-KURKYZTESA-N 1 2 472.051 3.132 50 0 JGAALO Brc1cc2c(cc1CN1CC[NH+](Cc3ccc4c(c3)OCCO4)CC1)OCCO2 ZINC000032489461 556436251 /nfs/dbraw/zinc/43/62/51/556436251.db2.gz WBYRNQPMZRYGJB-UHFFFAOYSA-N 1 2 461.356 3.309 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000032741135 556480789 /nfs/dbraw/zinc/48/07/89/556480789.db2.gz JUYCMWFWSBFKFI-UHFFFAOYSA-N 1 2 479.602 3.274 50 0 JGAALO O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000032748277 556485122 /nfs/dbraw/zinc/48/51/22/556485122.db2.gz IEXJAHHTWULZER-UHFFFAOYSA-N 1 2 454.527 3.247 50 0 JGAALO COc1ccccc1[C@@H](NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)c1[nH+]ccn1C ZINC000032842376 556508335 /nfs/dbraw/zinc/50/83/35/556508335.db2.gz FPVIWHMPJNIDLN-HSZRJFAPSA-N 1 2 457.534 3.384 50 0 JGAALO C[C@@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 ZINC000008596242 562944311 /nfs/dbraw/zinc/94/43/11/562944311.db2.gz WJHHYTMNZVJPAI-CYBMUJFWSA-N 1 2 450.370 3.021 50 0 JGAALO C[C@@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 ZINC000008596242 562944313 /nfs/dbraw/zinc/94/43/13/562944313.db2.gz WJHHYTMNZVJPAI-CYBMUJFWSA-N 1 2 450.370 3.021 50 0 JGAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008686030 562952668 /nfs/dbraw/zinc/95/26/68/562952668.db2.gz AMCTWTPMEZKMMF-UHFFFAOYSA-N 1 2 463.003 3.262 50 0 JGAALO Cc1nc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)cs1 ZINC000012226545 562959373 /nfs/dbraw/zinc/95/93/73/562959373.db2.gz RJZKZMCTWDPJTR-QFIPXVFZSA-N 1 2 450.564 3.251 50 0 JGAALO Cc1nc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)cs1 ZINC000012226545 562959374 /nfs/dbraw/zinc/95/93/74/562959374.db2.gz RJZKZMCTWDPJTR-QFIPXVFZSA-N 1 2 450.564 3.251 50 0 JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C)c(F)c2)C1 ZINC000049694035 563203145 /nfs/dbraw/zinc/20/31/45/563203145.db2.gz KVSAJZXFMCVXMA-SOGBHIHOSA-N 1 2 450.536 3.002 50 0 JGAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945135 569592603 /nfs/dbraw/zinc/59/26/03/569592603.db2.gz ZLSZDOXACIMQKP-JOCHJYFZSA-N 1 2 466.969 3.229 50 0 JGAALO O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945495 569592786 /nfs/dbraw/zinc/59/27/86/569592786.db2.gz MUMXFKNUIHRPHP-DEOSSOPVSA-N 1 2 478.568 3.147 50 0 JGAALO CC(C)CCn1c2c(nc1N1CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC1)n(C)c(=O)[nH]c2=O ZINC000056952521 569593286 /nfs/dbraw/zinc/59/32/86/569593286.db2.gz DBMUEXSEMUXYFG-UHFFFAOYSA-N 1 2 479.412 3.098 50 0 JGAALO Cn1c2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000056952790 569593475 /nfs/dbraw/zinc/59/34/75/569593475.db2.gz KZJYOFQEDNAFSB-UHFFFAOYSA-N 1 2 499.402 3.101 50 0 JGAALO O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008710436 569595843 /nfs/dbraw/zinc/59/58/43/569595843.db2.gz SHZRFUAILRVHMB-UHFFFAOYSA-N 1 2 463.611 3.094 50 0 JGAALO NC(=O)c1ccc(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000008720701 569598206 /nfs/dbraw/zinc/59/82/06/569598206.db2.gz HEZVQGSEPXKMEZ-UHFFFAOYSA-N 1 2 468.558 3.222 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000057415648 569601114 /nfs/dbraw/zinc/60/11/14/569601114.db2.gz XTBVTMSILCGOAZ-QHCPKHFHSA-N 1 2 452.530 3.127 50 0 JGAALO Cc1ccc(NC(=O)c2nnc(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc1 ZINC000032995123 569610117 /nfs/dbraw/zinc/61/01/17/569610117.db2.gz YBHKJNHZPKVXHD-UHFFFAOYSA-N 1 2 450.568 3.165 50 0 JGAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000063541114 569615507 /nfs/dbraw/zinc/61/55/07/569615507.db2.gz LNYYOUJMVBKDBU-HSZRJFAPSA-N 1 2 481.959 3.492 50 0 JGAALO Cc1ccc(C)c(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C ZINC000033015006 569618099 /nfs/dbraw/zinc/61/80/99/569618099.db2.gz TXGVGIMPFHOXCI-IBGZPJMESA-N 1 2 486.556 3.377 50 0 JGAALO Cc1ccc(C)c(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C ZINC000033015008 569618125 /nfs/dbraw/zinc/61/81/25/569618125.db2.gz TXGVGIMPFHOXCI-LJQANCHMSA-N 1 2 486.556 3.377 50 0 JGAALO COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2cc(C)[nH+]c(N3CCOCC3)n2)cc1 ZINC000064802166 569631853 /nfs/dbraw/zinc/63/18/53/569631853.db2.gz LHPWPQRZOUJIBX-UHFFFAOYSA-N 1 2 469.567 3.483 50 0 JGAALO COc1ccc(-c2nnc(SCC(=O)N3CC[NH+](C)CC3)nc2-c2ccc(OC)cc2)cc1 ZINC000034144929 569639663 /nfs/dbraw/zinc/63/96/63/569639663.db2.gz YSDHAXXRHFDDOA-UHFFFAOYSA-N 1 2 465.579 3.089 50 0 JGAALO O=C(Nc1cccc(Cl)c1)N1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccccc2)C1 ZINC000034692225 569646470 /nfs/dbraw/zinc/64/64/70/569646470.db2.gz RBNOTUJNHBIMJJ-HSZRJFAPSA-N 1 2 487.000 3.047 50 0 JGAALO COc1ccc(C(=O)Nc2nccnc2C(=O)NC2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000034716977 569651881 /nfs/dbraw/zinc/65/18/81/569651881.db2.gz LAWQCCKNWDDLIK-UHFFFAOYSA-N 1 2 481.503 3.410 50 0 JGAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)NCc3ccccc3)C4)CC2)cc1 ZINC000034756620 569656676 /nfs/dbraw/zinc/65/66/76/569656676.db2.gz FWXKPDZPJGAAAS-UHFFFAOYSA-N 1 2 485.636 3.446 50 0 JGAALO COc1cc(-c2nnc(CCC(=O)N3CC[NH+](C4CCCC4)CC3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767408 569658755 /nfs/dbraw/zinc/65/87/55/569658755.db2.gz XOOKULWLWWAYEF-UHFFFAOYSA-N 1 2 495.624 3.451 50 0 JGAALO CCCC[NH+]1CCN(S(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)CC1 ZINC000065138140 569668773 /nfs/dbraw/zinc/66/87/73/569668773.db2.gz CPRCETQMKZMZJD-UHFFFAOYSA-N 1 2 468.627 3.361 50 0 JGAALO CC(C)(C)OC(=O)N1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)[nH+]cn3)C2)CC1 ZINC000065245226 569669947 /nfs/dbraw/zinc/66/99/47/569669947.db2.gz MMMVKGAHKVNCMF-SFHVURJKSA-N 1 2 458.607 3.127 50 0 JGAALO CC(C)(C)OC(=O)N1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)nc[nH+]3)C2)CC1 ZINC000065245226 569669948 /nfs/dbraw/zinc/66/99/48/569669948.db2.gz MMMVKGAHKVNCMF-SFHVURJKSA-N 1 2 458.607 3.127 50 0 JGAALO CCNc1cc(N2CCC(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)CC2)nc[nH+]1 ZINC000065274269 569670053 /nfs/dbraw/zinc/67/00/53/569670053.db2.gz PPXWCZIFYFGAEF-UHFFFAOYSA-N 1 2 452.603 3.262 50 0 JGAALO CCNc1cc(N2CCC(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)CC2)[nH+]cn1 ZINC000065274269 569670055 /nfs/dbraw/zinc/67/00/55/569670055.db2.gz PPXWCZIFYFGAEF-UHFFFAOYSA-N 1 2 452.603 3.262 50 0 JGAALO Cc1nn(-c2cccc(C)c2)c2nc(N(C)CC(=O)N3CCN(c4cccc[nH+]4)CC3)sc12 ZINC000065314374 569672431 /nfs/dbraw/zinc/67/24/31/569672431.db2.gz IKLZJXDECOVVGE-UHFFFAOYSA-N 1 2 461.595 3.279 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)CC1 ZINC000065591691 569676282 /nfs/dbraw/zinc/67/62/82/569676282.db2.gz OZUTZHCQBHGMOG-UHFFFAOYSA-N 1 2 461.543 3.086 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204849 569677429 /nfs/dbraw/zinc/67/74/29/569677429.db2.gz WQVRSDOZKQBUKZ-QHCPKHFHSA-N 1 2 452.530 3.046 50 0 JGAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000035306708 569679926 /nfs/dbraw/zinc/67/99/26/569679926.db2.gz AMROOGBBFICUQU-KRWDZBQOSA-N 1 2 476.668 3.435 50 0 JGAALO 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CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000070036435 569695096 /nfs/dbraw/zinc/69/50/96/569695096.db2.gz NRQIFAXBVZSPMR-GNNRUUDYSA-N 1 2 497.680 3.371 50 0 JGAALO COc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc2)cc1 ZINC000072243088 569701065 /nfs/dbraw/zinc/70/10/65/569701065.db2.gz MATKDZHVJZYQFR-RUZDIDTESA-N 1 2 497.592 3.198 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccc4ccccc34)cc2)CC1 ZINC000035681208 569706702 /nfs/dbraw/zinc/70/67/02/569706702.db2.gz PTRNWGWUTKXHOH-NTEUORMPSA-N 1 2 494.642 3.302 50 0 JGAALO COc1cc2c3cnn(CN4CC[NH+](Cc5ccccc5Cl)CC4)c(=O)c3n(C)c2cc1OC ZINC000079495899 569707565 /nfs/dbraw/zinc/70/75/65/569707565.db2.gz GJPMYGNPUBRBJF-UHFFFAOYSA-N 1 2 481.984 3.334 50 0 JGAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1 ZINC000089858363 569720210 /nfs/dbraw/zinc/72/02/10/569720210.db2.gz ITGVMOHVFRGWAL-KNQAVFIVSA-N 1 2 498.567 3.467 50 0 JGAALO O=C1C[C@@H](N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000091302287 569721233 /nfs/dbraw/zinc/72/12/33/569721233.db2.gz LRCQSTRQSRMNHA-HXRGIAOBSA-N 1 2 454.368 3.412 50 0 JGAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1c(F)cccc1Cl ZINC000095540856 569726491 /nfs/dbraw/zinc/72/64/91/569726491.db2.gz MWQVVHRLTUUKHJ-UHFFFAOYSA-N 1 2 454.999 3.448 50 0 JGAALO CN(Cc1ccccc1)c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)Cc1ccccc1)C2 ZINC000095551944 569727676 /nfs/dbraw/zinc/72/76/76/569727676.db2.gz BQWIINZDDOXSDF-UHFFFAOYSA-N 1 2 457.578 3.077 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)cc1 ZINC000035947881 569734981 /nfs/dbraw/zinc/73/49/81/569734981.db2.gz WBZXUXAAGRBNNE-NRFANRHFSA-N 1 2 475.014 3.260 50 0 JGAALO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000096190119 569737177 /nfs/dbraw/zinc/73/71/77/569737177.db2.gz SKPDSAFDSYAVTM-IMBSWCNGSA-N 1 2 454.526 3.287 50 0 JGAALO CC(C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000096210798 569738135 /nfs/dbraw/zinc/73/81/35/569738135.db2.gz YAZOHXJOVBGBRB-QFIPXVFZSA-N 1 2 453.514 3.143 50 0 JGAALO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000096536892 569740833 /nfs/dbraw/zinc/74/08/33/569740833.db2.gz PPVMWMSYIPLHLC-TVQWTUMOSA-N 1 2 470.525 3.300 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C ZINC000035991291 569744328 /nfs/dbraw/zinc/74/43/28/569744328.db2.gz WWTVDWOPMOXPKL-JOCHJYFZSA-N 1 2 457.571 3.092 50 0 JGAALO C=CCN1C(=O)N[C@@H](c2ccsc2)C(C(=O)OCC)=C1C[NH+]1CCC(C(=O)OCC)CC1 ZINC000035991762 569744631 /nfs/dbraw/zinc/74/46/31/569744631.db2.gz GJYOXHAPFGJEES-FQEVSTJZSA-N 1 2 461.584 3.093 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000036001582 569745997 /nfs/dbraw/zinc/74/59/97/569745997.db2.gz ZWOFLWNQUYLDHF-QFIPXVFZSA-N 1 2 485.629 3.106 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000036001582 569745998 /nfs/dbraw/zinc/74/59/98/569745998.db2.gz ZWOFLWNQUYLDHF-QFIPXVFZSA-N 1 2 485.629 3.106 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1C ZINC000036013950 569748709 /nfs/dbraw/zinc/74/87/09/569748709.db2.gz FLPZWOPYECATJE-HSZRJFAPSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1C ZINC000036013950 569748710 /nfs/dbraw/zinc/74/87/10/569748710.db2.gz FLPZWOPYECATJE-HSZRJFAPSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036013955 569748722 /nfs/dbraw/zinc/74/87/22/569748722.db2.gz GGWQJEHIBNRKDI-QHCPKHFHSA-N 1 2 499.656 3.414 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036013955 569748723 /nfs/dbraw/zinc/74/87/23/569748723.db2.gz GGWQJEHIBNRKDI-QHCPKHFHSA-N 1 2 499.656 3.414 50 0 JGAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3C)NC(=O)N2CC)CC1 ZINC000036013953 569748737 /nfs/dbraw/zinc/74/87/37/569748737.db2.gz FQDWHIYVGTVWLS-HSZRJFAPSA-N 1 2 485.629 3.026 50 0 JGAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3C)NC(=O)N2CC)CC1 ZINC000036013953 569748738 /nfs/dbraw/zinc/74/87/38/569748738.db2.gz FQDWHIYVGTVWLS-HSZRJFAPSA-N 1 2 485.629 3.026 50 0 JGAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2CC)CC1 ZINC000036013967 569748847 /nfs/dbraw/zinc/74/88/47/569748847.db2.gz SAVJMLLBKDHZKU-HSZRJFAPSA-N 1 2 485.629 3.026 50 0 JGAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2CC)CC1 ZINC000036013967 569748848 /nfs/dbraw/zinc/74/88/48/569748848.db2.gz SAVJMLLBKDHZKU-HSZRJFAPSA-N 1 2 485.629 3.026 50 0 JGAALO CC(C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(C[C@@H]2CCCO2)C1=O ZINC000036024545 569750377 /nfs/dbraw/zinc/75/03/77/569750377.db2.gz AOLRHZXRFOXMIH-HNAYVOBHSA-N 1 2 490.453 3.110 50 0 JGAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036344407 569766871 /nfs/dbraw/zinc/76/68/71/569766871.db2.gz FRSOOSWHMVDOKZ-QFIPXVFZSA-N 1 2 463.534 3.368 50 0 JGAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H](c2ccc(OC)c(OC)c2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370452 569773399 /nfs/dbraw/zinc/77/33/99/569773399.db2.gz SSNCNQFMGATLDT-HNAYVOBHSA-N 1 2 474.583 3.441 50 0 JGAALO CCOC(=O)[C@H]1CCC[N@H+]([C@H](c2ccc(OC)c(OC)c2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370452 569773400 /nfs/dbraw/zinc/77/34/00/569773400.db2.gz SSNCNQFMGATLDT-HNAYVOBHSA-N 1 2 474.583 3.441 50 0 JGAALO COc1ccc(C2=C3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3N(c3ccccc3)[NH2+]2)cc1 ZINC000100901871 569774840 /nfs/dbraw/zinc/77/48/40/569774840.db2.gz UYUXISBWODJUMD-VWNXMTODSA-N 1 2 455.470 3.403 50 0 JGAALO Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000102289095 569811893 /nfs/dbraw/zinc/81/18/93/569811893.db2.gz DQKIIVVAUIROAY-DNQXCXABSA-N 1 2 495.645 3.177 50 0 JGAALO CSc1ncc(C(=O)OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)n1-c1ccc(F)cc1 ZINC000040023632 569814042 /nfs/dbraw/zinc/81/40/42/569814042.db2.gz SFOZSBJHGOCQHQ-UHFFFAOYSA-N 1 2 484.553 3.361 50 0 JGAALO CCN(C(=O)C[N@H+]([C@@H](C)c1ccccc1Cl)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000040149512 569819014 /nfs/dbraw/zinc/81/90/14/569819014.db2.gz VELYNGNRRNZNEB-KRWDZBQOSA-N 1 2 496.011 3.399 50 0 JGAALO CCN(C(=O)C[N@@H+]([C@@H](C)c1ccccc1Cl)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000040149512 569819015 /nfs/dbraw/zinc/81/90/15/569819015.db2.gz VELYNGNRRNZNEB-KRWDZBQOSA-N 1 2 496.011 3.399 50 0 JGAALO CC(C)N(C[C@@H]1CCC[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1)C(=O)OC(C)(C)C ZINC000040152863 569820350 /nfs/dbraw/zinc/82/03/50/569820350.db2.gz NDQNOHVILKNAHH-LJQANCHMSA-N 1 2 496.674 3.233 50 0 JGAALO CC(C)N(C[C@@H]1CCC[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1)C(=O)OC(C)(C)C ZINC000040152863 569820352 /nfs/dbraw/zinc/82/03/52/569820352.db2.gz NDQNOHVILKNAHH-LJQANCHMSA-N 1 2 496.674 3.233 50 0 JGAALO CC(C)(C)CC[NH+]1CCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000040157610 569821633 /nfs/dbraw/zinc/82/16/33/569821633.db2.gz YAGCBWJNOQDKHG-OAQYLSRUSA-N 1 2 499.681 3.303 50 0 JGAALO CC(C)(C)CC[NH+]1CCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000040157610 569821634 /nfs/dbraw/zinc/82/16/34/569821634.db2.gz YAGCBWJNOQDKHG-OAQYLSRUSA-N 1 2 499.681 3.303 50 0 JGAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1ccc(C)cc1C ZINC000102763140 569822444 /nfs/dbraw/zinc/82/24/44/569822444.db2.gz FHVODHMRVTTZMF-XMMPIXPASA-N 1 2 498.649 3.280 50 0 JGAALO CC(=O)N1c2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c(Br)cc2C[C@@H]1C ZINC000040450664 569828712 /nfs/dbraw/zinc/82/87/12/569828712.db2.gz CCVCFLHPDBJBQD-INIZCTEOSA-N 1 2 492.439 3.253 50 0 JGAALO COc1cccc(OC[C@@H](O)CNC(=O)C[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 ZINC000104542482 569845948 /nfs/dbraw/zinc/84/59/48/569845948.db2.gz ARUIQIGWZRTYRI-BKMJKUGQSA-N 1 2 462.546 3.187 50 0 JGAALO COc1cccc(OC[C@@H](O)CNC(=O)C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 ZINC000104542482 569845950 /nfs/dbraw/zinc/84/59/50/569845950.db2.gz ARUIQIGWZRTYRI-BKMJKUGQSA-N 1 2 462.546 3.187 50 0 JGAALO CCOc1ccc(-n2c(C[NH2+][C@@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1 ZINC000049597278 569849551 /nfs/dbraw/zinc/84/95/51/569849551.db2.gz UJBNYFWAOZNDOR-KRWDZBQOSA-N 1 2 478.574 3.283 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318470 569851634 /nfs/dbraw/zinc/85/16/34/569851634.db2.gz DFYNRXVGTGDBJP-OAQYLSRUSA-N 1 2 472.586 3.155 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318470 569851636 /nfs/dbraw/zinc/85/16/36/569851636.db2.gz DFYNRXVGTGDBJP-OAQYLSRUSA-N 1 2 472.586 3.155 50 0 JGAALO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000221574201 569883708 /nfs/dbraw/zinc/88/37/08/569883708.db2.gz PPVMWMSYIPLHLC-DFIMXKNXSA-N 1 2 470.525 3.300 50 0 JGAALO CC(C)N(Cc1ccccc1)C(=O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000245070506 570054566 /nfs/dbraw/zinc/05/45/66/570054566.db2.gz QMTIQSUUKKMPNX-UHFFFAOYSA-N 1 2 498.627 3.491 50 0 JGAALO CC(C)N(Cc1ccccc1)C(=O)CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000245070506 570054568 /nfs/dbraw/zinc/05/45/68/570054568.db2.gz QMTIQSUUKKMPNX-UHFFFAOYSA-N 1 2 498.627 3.491 50 0 JGAALO CCOC(=O)C1C(C[N@@H+]2CC[C@@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245257914 570060702 /nfs/dbraw/zinc/06/07/02/570060702.db2.gz HTJAAGPOROGCDG-JPYJTQIMSA-N 1 2 465.550 3.364 50 0 JGAALO CCOC(=O)C1C(C[N@H+]2CC[C@@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245257914 570060704 /nfs/dbraw/zinc/06/07/04/570060704.db2.gz HTJAAGPOROGCDG-JPYJTQIMSA-N 1 2 465.550 3.364 50 0 JGAALO CC[N@H+](CCCNC(=O)c1ccc(C)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)c1ccccc1 ZINC000245380836 570067733 /nfs/dbraw/zinc/06/77/33/570067733.db2.gz OWOUMLXSBASUEV-FGZHOGPDSA-N 1 2 486.663 3.322 50 0 JGAALO CC[N@@H+](CCCNC(=O)c1ccc(C)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)c1ccccc1 ZINC000245380836 570067735 /nfs/dbraw/zinc/06/77/35/570067735.db2.gz OWOUMLXSBASUEV-FGZHOGPDSA-N 1 2 486.663 3.322 50 0 JGAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247808733 570069478 /nfs/dbraw/zinc/06/94/78/570069478.db2.gz BIPPHLSJYQCISK-YRXWBPOGSA-N 1 2 453.292 3.138 50 0 JGAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247808733 570069479 /nfs/dbraw/zinc/06/94/79/570069479.db2.gz BIPPHLSJYQCISK-YRXWBPOGSA-N 1 2 453.292 3.138 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247888084 570070514 /nfs/dbraw/zinc/07/05/14/570070514.db2.gz LPDWBIJVQKPTEQ-LONFEIEESA-N 1 2 472.328 3.433 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247888084 570070515 /nfs/dbraw/zinc/07/05/15/570070515.db2.gz LPDWBIJVQKPTEQ-LONFEIEESA-N 1 2 472.328 3.433 50 0 JGAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000248379907 570078378 /nfs/dbraw/zinc/07/83/78/570078378.db2.gz OIDDGULDAIZMGC-OZAHESQGSA-N 1 2 463.921 3.282 50 0 JGAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000248379907 570078379 /nfs/dbraw/zinc/07/83/79/570078379.db2.gz OIDDGULDAIZMGC-OZAHESQGSA-N 1 2 463.921 3.282 50 0 JGAALO Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[NH+](CCc3ccccn3)CC2)c2ccccc21 ZINC000263587330 570172151 /nfs/dbraw/zinc/17/21/51/570172151.db2.gz FPZIRGKCFDIQSK-DEOSSOPVSA-N 1 2 491.636 3.396 50 0 JGAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccc6[nH]ccc6c5)CC4)c3CO2)cc1 ZINC000263617106 570173166 /nfs/dbraw/zinc/17/31/66/570173166.db2.gz MCCKFVFUQBJRFD-SANMLTNESA-N 1 2 486.576 3.434 50 0 JGAALO O=C(Cc1c[nH]c2ccccc12)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263618766 570173556 /nfs/dbraw/zinc/17/35/56/570173556.db2.gz VKJIMBCERPRXNE-SANMLTNESA-N 1 2 488.567 3.493 50 0 JGAALO Cc1ccccc1[C@]1(CC(=O)N(C)Cc2c[nH+]c3ccccn23)CC(=O)N(Cc2cccnc2)C1=O ZINC000299768064 570175445 /nfs/dbraw/zinc/17/54/45/570175445.db2.gz FPKUEFOQLZNXBR-NDEPHWFRSA-N 1 2 481.556 3.283 50 0 JGAALO CN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3ccncc3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000299769931 570175681 /nfs/dbraw/zinc/17/56/81/570175681.db2.gz NFXGBVHAEQOGNK-GDLZYMKVSA-N 1 2 482.584 3.110 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CC23CCN(C(=O)[C@H](C)n2nc(C)cc2C)CC3)CC1 ZINC000299770701 570175838 /nfs/dbraw/zinc/17/58/38/570175838.db2.gz VQFAHMRGWVYRER-UPVQGACJSA-N 1 2 493.652 3.043 50 0 JGAALO CC1CCN(c2nc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc(N3CCC(C)CC3)[nH+]2)CC1 ZINC000001075811 194018079 /nfs/dbraw/zinc/01/80/79/194018079.db2.gz NPOODNNOVKPEGW-RTWAWAEBSA-N 1 2 463.630 3.130 50 0 biogenic JGAALO CC1CCN(c2nc(N3CCC(C)CC3)[nH+]c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2)CC1 ZINC000001075811 194018082 /nfs/dbraw/zinc/01/80/82/194018082.db2.gz NPOODNNOVKPEGW-RTWAWAEBSA-N 1 2 463.630 3.130 50 0 biogenic JGAALO CCc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000003037348 194214476 /nfs/dbraw/zinc/21/44/76/194214476.db2.gz BTIZKDZMKAHNNN-AREMUKBSSA-N 1 2 457.534 3.190 50 0 JGAALO C[C@@H](c1nnc(SCC(=O)Nc2sccc2C(N)=O)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376196 194307932 /nfs/dbraw/zinc/30/79/32/194307932.db2.gz QMALRQUJHVJVPU-NSHDSACASA-N 1 2 465.004 3.435 50 0 JGAALO CCC[N@H+](CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003415496 194317007 /nfs/dbraw/zinc/31/70/07/194317007.db2.gz KSEWPVSFJFIQFD-UHFFFAOYSA-N 1 2 489.498 3.191 50 0 JGAALO CCC[N@@H+](CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003415496 194317010 /nfs/dbraw/zinc/31/70/10/194317010.db2.gz KSEWPVSFJFIQFD-UHFFFAOYSA-N 1 2 489.498 3.191 50 0 JGAALO CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)Cc1ccc(Cl)s1 ZINC000009861497 195001919 /nfs/dbraw/zinc/00/19/19/195001919.db2.gz VHHLEMMBMPGZRT-UHFFFAOYSA-N 1 2 456.033 3.065 50 0 JGAALO CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)Cc1ccc(Cl)s1 ZINC000009861497 195001920 /nfs/dbraw/zinc/00/19/20/195001920.db2.gz VHHLEMMBMPGZRT-UHFFFAOYSA-N 1 2 456.033 3.065 50 0 JGAALO COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1[nH+]ccn1C ZINC000012601529 195047106 /nfs/dbraw/zinc/04/71/06/195047106.db2.gz GVHSIUVMPPQZMV-QFIPXVFZSA-N 1 2 468.579 3.123 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(F)c1 ZINC000012604415 195049254 /nfs/dbraw/zinc/04/92/54/195049254.db2.gz PXCAWIRFQAPCOR-IBGZPJMESA-N 1 2 485.313 3.214 50 0 JGAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012752935 195107070 /nfs/dbraw/zinc/10/70/70/195107070.db2.gz FPHUCIWQASRWAZ-CRICUBBOSA-N 1 2 477.590 3.364 50 0 JGAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012752935 195107072 /nfs/dbraw/zinc/10/70/72/195107072.db2.gz FPHUCIWQASRWAZ-CRICUBBOSA-N 1 2 477.590 3.364 50 0 JGAALO Cn1c(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012766202 195113908 /nfs/dbraw/zinc/11/39/08/195113908.db2.gz KESNNBCMTYVDEW-UHFFFAOYSA-N 1 2 498.674 3.189 50 0 JGAALO Cc1occc1-c1nnc(SCC(=O)NCC(C)(C)[NH+]2CCOCC2)n1-c1ccccc1 ZINC000012777770 195122244 /nfs/dbraw/zinc/12/22/44/195122244.db2.gz QHPKFRRQAGKAFQ-UHFFFAOYSA-N 1 2 455.584 3.155 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)CC1 ZINC000012789992 195130961 /nfs/dbraw/zinc/13/09/61/195130961.db2.gz DDRYSLHTVDHDBR-UHFFFAOYSA-N 1 2 487.912 3.240 50 0 JGAALO Cc1cc(C)c(NC(=O)CN(C)CC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(C)c1 ZINC000012792859 195133597 /nfs/dbraw/zinc/13/35/97/195133597.db2.gz QWALBNMWPMGCPL-UHFFFAOYSA-N 1 2 457.018 3.480 50 0 JGAALO COC(=O)c1cc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)cc(C(=O)OC)c1 ZINC000012799540 195138317 /nfs/dbraw/zinc/13/83/17/195138317.db2.gz BIHCZWBWGHHOLV-UHFFFAOYSA-N 1 2 477.502 3.120 50 0 JGAALO CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000012799439 195138352 /nfs/dbraw/zinc/13/83/52/195138352.db2.gz ZUAVZTSAHCTOQB-UHFFFAOYSA-N 1 2 451.567 3.177 50 0 JGAALO COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000012805751 195141511 /nfs/dbraw/zinc/14/15/11/195141511.db2.gz NXPPNMHWXXKWQV-UHFFFAOYSA-N 1 2 469.405 3.190 50 0 JGAALO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1c(F)cccc1Cl ZINC000012807086 195142276 /nfs/dbraw/zinc/14/22/76/195142276.db2.gz BYBJOYCLHCJAER-IBGZPJMESA-N 1 2 485.984 3.438 50 0 JGAALO Cc1noc(C)c1CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000012808070 195142931 /nfs/dbraw/zinc/14/29/31/195142931.db2.gz SCZWNNUXTZBRIL-UHFFFAOYSA-N 1 2 458.609 3.485 50 0 JGAALO CC(C)c1nnc(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)n1Cc1ccco1 ZINC000012902173 195177769 /nfs/dbraw/zinc/17/77/69/195177769.db2.gz VIQNTGSUJYXOGW-UHFFFAOYSA-N 1 2 469.611 3.284 50 0 JGAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n([C@H](C)CCc2ccccc2)c1O ZINC000020758018 195216812 /nfs/dbraw/zinc/21/68/12/195216812.db2.gz GTPZVCBYYMPSOY-CMJOXMDJSA-N 1 2 460.534 3.161 50 0 biogenic JGAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc(CNC(=O)c4cc(C)oc4C)n3CC2)cc1OC ZINC000020777063 195224225 /nfs/dbraw/zinc/22/42/25/195224225.db2.gz KZMLKWQSSMHYIX-UHFFFAOYSA-N 1 2 473.961 3.147 50 0 JGAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc(CNC(=O)c4cc(C)oc4C)n3CC2)cc1OC ZINC000020777063 195224227 /nfs/dbraw/zinc/22/42/27/195224227.db2.gz KZMLKWQSSMHYIX-UHFFFAOYSA-N 1 2 473.961 3.147 50 0 JGAALO COc1cccc(CC(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)c1 ZINC000020781789 195225077 /nfs/dbraw/zinc/22/50/77/195225077.db2.gz XQVITSBUDTZQSB-UHFFFAOYSA-N 1 2 486.616 3.372 50 0 JGAALO CCOc1ccc(C[NH+]2CCN(C(=O)CCc3ccc(S(=O)(=O)N(CC)CC)cc3)CC2)cc1 ZINC000021476347 195302464 /nfs/dbraw/zinc/30/24/64/195302464.db2.gz BZCMGOZZJBNTHT-UHFFFAOYSA-N 1 2 487.666 3.393 50 0 JGAALO 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CCCn1c(C[N@H+]2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009795605 555513093 /nfs/dbraw/zinc/51/30/93/555513093.db2.gz JXTRXJVGGZEWBE-UHFFFAOYSA-N 1 2 454.596 3.026 50 0 JGAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000019880469 555525542 /nfs/dbraw/zinc/52/55/42/555525542.db2.gz CFVACABWGLHJFC-OAQYLSRUSA-N 1 2 460.983 3.239 50 0 JGAALO CNC(=O)NC(=O)CSc1nnc(C[NH+]2CCC(C)CC2)n1-c1cccc(C(F)(F)F)c1 ZINC000019897553 555533269 /nfs/dbraw/zinc/53/32/69/555533269.db2.gz TWVAKYDXFDAQGY-UHFFFAOYSA-N 1 2 470.521 3.066 50 0 JGAALO O=C(CSc1nnc(-c2cccnc2)n1CC[NH+]1CCOCC1)Nc1ccc(Cl)cc1 ZINC000019938675 555557199 /nfs/dbraw/zinc/55/71/99/555557199.db2.gz JNENZNGFHOTVPS-UHFFFAOYSA-N 1 2 458.975 3.057 50 0 JGAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000019944613 555562719 /nfs/dbraw/zinc/56/27/19/555562719.db2.gz QGZRFEJCBOTXMW-UHFFFAOYSA-N 1 2 499.633 3.246 50 0 JGAALO C[NH+]1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(Cl)cc4)sc3c2)CC1 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O=C(NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@H](c1cccnc1)N1CCOCC1 ZINC000019741040 556364126 /nfs/dbraw/zinc/36/41/26/556364126.db2.gz APIXSYGITNHSHZ-SVBPBHIXSA-N 1 2 490.579 3.346 50 0 JGAALO O=C(NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@H](c1cccnc1)N1CCOCC1 ZINC000019741040 556364129 /nfs/dbraw/zinc/36/41/29/556364129.db2.gz APIXSYGITNHSHZ-SVBPBHIXSA-N 1 2 490.579 3.346 50 0 JGAALO COc1ccc(/C=C/C(=O)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000019758260 556366404 /nfs/dbraw/zinc/36/64/04/556366404.db2.gz CRMKZUWKJKPVBV-JLHYYAGUSA-N 1 2 469.541 3.302 50 0 JGAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C)C(=O)N1CC(=O)Nc3cc(C(F)(F)F)ccc31)CC2 ZINC000030674489 556369805 /nfs/dbraw/zinc/36/98/05/556369805.db2.gz OARFTAHAQMMKDN-ZDUSSCGKSA-N 1 2 463.456 3.455 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C)C(=O)N1CC(=O)Nc3cc(C(F)(F)F)ccc31)CC2 ZINC000030674489 556369808 /nfs/dbraw/zinc/36/98/08/556369808.db2.gz OARFTAHAQMMKDN-ZDUSSCGKSA-N 1 2 463.456 3.455 50 0 JGAALO O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N1CC[NH+](Cc2cccs2)CC1 ZINC000030961357 556389925 /nfs/dbraw/zinc/38/99/25/556389925.db2.gz YLFUIKPHDQADNS-SFHVURJKSA-N 1 2 458.565 3.080 50 0 JGAALO C[C@H](c1ccccc1Cl)[NH+]1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000031213577 556394476 /nfs/dbraw/zinc/39/44/76/556394476.db2.gz PWVNIBHEBFCSTN-GOSISDBHSA-N 1 2 468.985 3.102 50 0 JGAALO CCOc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000019830811 556397693 /nfs/dbraw/zinc/39/76/93/556397693.db2.gz NWBCRSMWJIDQCZ-UHFFFAOYSA-N 1 2 479.408 3.265 50 0 JGAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(O)c2)N1CCC[NH+]1CCOCC1 ZINC000032622240 556451789 /nfs/dbraw/zinc/45/17/89/556451789.db2.gz AUGIHPIRLXQQJC-NRFANRHFSA-N 1 2 454.910 3.420 50 0 JGAALO COc1ccc(OCC[NH+]2CCN(C(=O)CCc3nnc(-c4ccc(C)cc4)o3)CC2)cc1 ZINC000032780813 556493733 /nfs/dbraw/zinc/49/37/33/556493733.db2.gz OGKAOEUDZZSVHW-UHFFFAOYSA-N 1 2 450.539 3.209 50 0 JGAALO CCC(=O)Nc1nc2ccc(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2s1 ZINC000032959665 556576377 /nfs/dbraw/zinc/57/63/77/556576377.db2.gz GYWCTBBGQXKJOU-UHFFFAOYSA-N 1 2 466.563 3.260 50 0 JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cc(C)cc2C)C1 ZINC000049694016 563203166 /nfs/dbraw/zinc/20/31/66/563203166.db2.gz GNKMGMFDWXKKIV-SINXNMPMSA-N 1 2 460.600 3.480 50 0 JGAALO O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945535 563206314 /nfs/dbraw/zinc/20/63/14/563206314.db2.gz WHOFIXWXWQXBIJ-HSZRJFAPSA-N 1 2 468.573 3.405 50 0 JGAALO O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945282 563206321 /nfs/dbraw/zinc/20/63/21/563206321.db2.gz YNXNLNLLNCEOAU-VWLOTQADSA-N 1 2 485.588 3.099 50 0 JGAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000061714941 563209635 /nfs/dbraw/zinc/20/96/35/563209635.db2.gz GVDZQYROZXZXTO-INIZCTEOSA-N 1 2 466.538 3.121 50 0 JGAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000061714941 563209636 /nfs/dbraw/zinc/20/96/36/563209636.db2.gz GVDZQYROZXZXTO-INIZCTEOSA-N 1 2 466.538 3.121 50 0 JGAALO COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC[NH+](C/C=C\c3ccccc3)CC2)c1 ZINC000054263548 569589648 /nfs/dbraw/zinc/58/96/48/569589648.db2.gz BFZCBZKIDMFBRT-TWGQIWQCSA-N 1 2 453.564 3.288 50 0 JGAALO O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945203 569592576 /nfs/dbraw/zinc/59/25/76/569592576.db2.gz WRCQWDUEWNAKLH-QHCPKHFHSA-N 1 2 480.996 3.271 50 0 JGAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945133 569592585 /nfs/dbraw/zinc/59/25/85/569592585.db2.gz ZLSZDOXACIMQKP-QFIPXVFZSA-N 1 2 466.969 3.229 50 0 JGAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000056952869 569593664 /nfs/dbraw/zinc/59/36/64/569593664.db2.gz IBSMNOAPDKSDRO-UHFFFAOYSA-N 1 2 498.562 3.086 50 0 JGAALO O=C(C[N@H+]1CC=C(c2ccccc2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000057297089 569596201 /nfs/dbraw/zinc/59/62/01/569596201.db2.gz MDWWGWYMPNNHNC-UHFFFAOYSA-N 1 2 466.541 3.303 50 0 JGAALO O=C(C[N@@H+]1CC=C(c2ccccc2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000057297089 569596202 /nfs/dbraw/zinc/59/62/02/569596202.db2.gz MDWWGWYMPNNHNC-UHFFFAOYSA-N 1 2 466.541 3.303 50 0 JGAALO CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000008720102 569597863 /nfs/dbraw/zinc/59/78/63/569597863.db2.gz OLPFYUIISPPTTB-UHFFFAOYSA-N 1 2 450.370 3.021 50 0 JGAALO COC(=O)C1C(C[N@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414467 569599691 /nfs/dbraw/zinc/59/96/91/569599691.db2.gz VCBOOLGUKJDXCF-DEOSSOPVSA-N 1 2 463.534 3.274 50 0 JGAALO COC(=O)C1C(C[N@@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414467 569599692 /nfs/dbraw/zinc/59/96/92/569599692.db2.gz VCBOOLGUKJDXCF-DEOSSOPVSA-N 1 2 463.534 3.274 50 0 JGAALO COC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414467 569599694 /nfs/dbraw/zinc/59/96/94/569599694.db2.gz VCBOOLGUKJDXCF-DEOSSOPVSA-N 1 2 463.534 3.274 50 0 JGAALO COC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414467 569599696 /nfs/dbraw/zinc/59/96/96/569599696.db2.gz VCBOOLGUKJDXCF-DEOSSOPVSA-N 1 2 463.534 3.274 50 0 JGAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 ZINC000008724756 569599860 /nfs/dbraw/zinc/59/98/60/569599860.db2.gz GYKNQFWJPGDUGZ-UHFFFAOYSA-N 1 2 476.606 3.486 50 0 JGAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cc(C)ccc4C)CC3)C2C(=O)OC)cc1 ZINC000057415383 569600811 /nfs/dbraw/zinc/60/08/11/569600811.db2.gz VTINZVVOAWCINE-RUZDIDTESA-N 1 2 478.593 3.305 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000057415667 569601051 /nfs/dbraw/zinc/60/10/51/569601051.db2.gz UGDNHBSDJLNJAP-HSZRJFAPSA-N 1 2 452.530 3.127 50 0 JGAALO C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000032970938 569603524 /nfs/dbraw/zinc/60/35/24/569603524.db2.gz AXGJROCRRJGGMU-GOSISDBHSA-N 1 2 467.595 3.214 50 0 JGAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000061942758 569609383 /nfs/dbraw/zinc/60/93/83/569609383.db2.gz ZOZLIRJDYFTAQL-UHFFFAOYSA-N 1 2 450.539 3.341 50 0 JGAALO Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 ZINC000062628335 569613815 /nfs/dbraw/zinc/61/38/15/569613815.db2.gz OCEOSVMMVZINGH-ZHRRBRCNSA-N 1 2 475.471 3.008 50 0 JGAALO Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+](CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 ZINC000062628335 569613817 /nfs/dbraw/zinc/61/38/17/569613817.db2.gz OCEOSVMMVZINGH-ZHRRBRCNSA-N 1 2 475.471 3.008 50 0 JGAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc(F)cc1F ZINC000063541137 569615487 /nfs/dbraw/zinc/61/54/87/569615487.db2.gz QMOHOYHCDVDVPW-HSZRJFAPSA-N 1 2 483.494 3.117 50 0 JGAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc(Cl)cc1 ZINC000063541134 569615549 /nfs/dbraw/zinc/61/55/49/569615549.db2.gz UVGGTJXKXFYMJQ-QHCPKHFHSA-N 1 2 481.959 3.492 50 0 JGAALO Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000033015003 569618116 /nfs/dbraw/zinc/61/81/16/569618116.db2.gz QPMGHGDVDMKQPQ-SFHVURJKSA-N 1 2 472.529 3.068 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000064800555 569631201 /nfs/dbraw/zinc/63/12/01/569631201.db2.gz GJXQIJPUFAGALX-UHFFFAOYSA-N 1 2 453.568 3.357 50 0 JGAALO COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000033733081 569632627 /nfs/dbraw/zinc/63/26/27/569632627.db2.gz GNGWXSYWMDWUTA-VPHKFGTKSA-N 1 2 458.555 3.290 50 0 biogenic JGAALO COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000033733081 569632629 /nfs/dbraw/zinc/63/26/29/569632629.db2.gz GNGWXSYWMDWUTA-VPHKFGTKSA-N 1 2 458.555 3.290 50 0 biogenic JGAALO COc1ccc(C[NH+]2CCN(Cc3nc(C(=O)NC4CCCCC4)co3)CC2)c(OC)c1OC ZINC000034678126 569642247 /nfs/dbraw/zinc/64/22/47/569642247.db2.gz UNBASPDJTIKTJT-UHFFFAOYSA-N 1 2 472.586 3.081 50 0 JGAALO O=S(=O)(c1ccccc1)N1C[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C[NH+]2CCOCC2)C1 ZINC000034698683 569647813 /nfs/dbraw/zinc/64/78/13/569647813.db2.gz FDNPHDPVDGEDAQ-RXVVDRJESA-N 1 2 454.514 3.442 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccc(F)cc1)CC2 ZINC000034756116 569656284 /nfs/dbraw/zinc/65/62/84/569656284.db2.gz KMDBEEFXSXHJLT-UHFFFAOYSA-N 1 2 478.547 3.346 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(C(=O)c1c(F)cccc1F)CC2 ZINC000034756304 569656437 /nfs/dbraw/zinc/65/64/37/569656437.db2.gz DXYAGHPOUYVNNU-UHFFFAOYSA-N 1 2 496.537 3.485 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c2)CC1 ZINC000034761678 569657940 /nfs/dbraw/zinc/65/79/40/569657940.db2.gz FBCZMTHPADJHIO-XLNRJJMWSA-N 1 2 465.575 3.327 50 0 JGAALO COc1cccc(N2CCN(C(=O)CCC3CCN(c4cc(NC5CC5)[nH+]cn4)CC3)CC2)c1 ZINC000065274302 569670108 /nfs/dbraw/zinc/67/01/08/569670108.db2.gz HQEVBZHPBVQUDC-UHFFFAOYSA-N 1 2 464.614 3.405 50 0 JGAALO COc1cccc(N2CCN(C(=O)CCC3CCN(c4cc(NC5CC5)nc[nH+]4)CC3)CC2)c1 ZINC000065274302 569670109 /nfs/dbraw/zinc/67/01/09/569670109.db2.gz HQEVBZHPBVQUDC-UHFFFAOYSA-N 1 2 464.614 3.405 50 0 JGAALO CCn1c(=O)n(Cc2[nH+]cc(C)c(OC)c2C)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065305611 569672048 /nfs/dbraw/zinc/67/20/48/569672048.db2.gz LEDDRPUBXMBBFC-UHFFFAOYSA-N 1 2 451.914 3.362 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)CC1 ZINC000065591695 569676311 /nfs/dbraw/zinc/67/63/11/569676311.db2.gz KVWUDSYFKCDNTL-UHFFFAOYSA-N 1 2 475.570 3.477 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287508 569684599 /nfs/dbraw/zinc/68/45/99/569684599.db2.gz NLJRKMVCDKJLBL-VWLOTQADSA-N 1 2 478.593 3.305 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287512 569684622 /nfs/dbraw/zinc/68/46/22/569684622.db2.gz ZEOAULBVVOBMTC-VWLOTQADSA-N 1 2 478.593 3.305 50 0 JGAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)COc1ccc(-c2ccccc2)cc1 ZINC000035399986 569690465 /nfs/dbraw/zinc/69/04/65/569690465.db2.gz QEBGHMGLCCCMCC-UHFFFAOYSA-N 1 2 495.601 3.316 50 0 JGAALO CCOC(=O)N1CCC(NC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)CC1 ZINC000035403626 569691293 /nfs/dbraw/zinc/69/12/93/569691293.db2.gz SDCUMIADOYZYAC-UHFFFAOYSA-N 1 2 465.598 3.315 50 0 JGAALO CCOC(=O)N1CCC(NC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)CC1 ZINC000035403626 569691294 /nfs/dbraw/zinc/69/12/94/569691294.db2.gz SDCUMIADOYZYAC-UHFFFAOYSA-N 1 2 465.598 3.315 50 0 JGAALO O=C(C[NH+]1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2)Nc1cccc(Br)c1 ZINC000035430827 569695093 /nfs/dbraw/zinc/69/50/93/569695093.db2.gz UKCMRMWALLQYGI-UHFFFAOYSA-N 1 2 475.774 3.452 50 0 JGAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071137504 569695900 /nfs/dbraw/zinc/69/59/00/569695900.db2.gz CTCVPFPCNXMMRO-KRWDZBQOSA-N 1 2 450.539 3.421 50 0 JGAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@@H](C)C1 ZINC000071137504 569695901 /nfs/dbraw/zinc/69/59/01/569695901.db2.gz CTCVPFPCNXMMRO-KRWDZBQOSA-N 1 2 450.539 3.421 50 0 JGAALO O=C(c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1)N1CCN(c2ncccn2)CC1 ZINC000035512300 569698508 /nfs/dbraw/zinc/69/85/08/569698508.db2.gz RFZCXZXQEKBKRU-UHFFFAOYSA-N 1 2 497.578 3.453 50 0 JGAALO C[C@@H](NC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)c1nc(-c2ccc(F)cc2)no1 ZINC000078718311 569706412 /nfs/dbraw/zinc/70/64/12/569706412.db2.gz UBAAVAGGEMIJIA-MRXNPFEDSA-N 1 2 466.517 3.339 50 0 JGAALO Cn1nc(CC(=O)Nc2ccc(C[NH+]3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O ZINC000086032347 569716867 /nfs/dbraw/zinc/71/68/67/569716867.db2.gz GSXXTLWPQMHHDJ-UHFFFAOYSA-N 1 2 491.592 3.167 50 0 JGAALO Cc1ccc(-c2nn3c(nnc3C(C)C)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035855809 569717017 /nfs/dbraw/zinc/71/70/17/569717017.db2.gz SBLCUSSSFRLPHH-UHFFFAOYSA-N 1 2 464.595 3.312 50 0 JGAALO CCOc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3cc(F)ccc3Br)CC2)cc1 ZINC000089991118 569720698 /nfs/dbraw/zinc/72/06/98/569720698.db2.gz SHNQWQLXLMKWNH-UHFFFAOYSA-N 1 2 492.389 3.451 50 0 JGAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000095350638 569722529 /nfs/dbraw/zinc/72/25/29/569722529.db2.gz MIILPHDTWNHRRV-HHHXNRCGSA-N 1 2 472.545 3.111 50 0 JGAALO CCC(=O)Nc1ccc2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2cccc(F)c2)c1 ZINC000095545211 569727004 /nfs/dbraw/zinc/72/70/04/569727004.db2.gz QTBGAHWLGUYNCS-UHFFFAOYSA-N 1 2 452.530 3.239 50 0 JGAALO CCCCn1c(N)c(N(CC)C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c(=O)[nH]c1=O ZINC000035955651 569736191 /nfs/dbraw/zinc/73/61/91/569736191.db2.gz WKGPSRFMFRRVLX-LJQANCHMSA-N 1 2 487.651 3.043 50 0 JGAALO CCCCn1c(N)c(N(CC)C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c(=O)[nH]c1=O ZINC000035955651 569736192 /nfs/dbraw/zinc/73/61/92/569736192.db2.gz WKGPSRFMFRRVLX-LJQANCHMSA-N 1 2 487.651 3.043 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccc(Cl)cc1 ZINC000035961139 569736858 /nfs/dbraw/zinc/73/68/58/569736858.db2.gz MXJFDJNGDOFCTL-XMMPIXPASA-N 1 2 486.975 3.338 50 0 JGAALO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000096536891 569740780 /nfs/dbraw/zinc/74/07/80/569740780.db2.gz PPVMWMSYIPLHLC-UKWMHNODSA-N 1 2 470.525 3.300 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1 ZINC000035991040 569744222 /nfs/dbraw/zinc/74/42/22/569744222.db2.gz HMNKNSHAIFKXEJ-FQEVSTJZSA-N 1 2 463.962 3.128 50 0 JGAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(C(C)C)cc3)NC(=O)N2C)CC1 ZINC000036005435 569747076 /nfs/dbraw/zinc/74/70/76/569747076.db2.gz ZTHCYOAIZGKDBJ-QHCPKHFHSA-N 1 2 485.629 3.061 50 0 JGAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(C(C)C)cc3)NC(=O)N2C)CC1 ZINC000036005435 569747078 /nfs/dbraw/zinc/74/70/78/569747078.db2.gz ZTHCYOAIZGKDBJ-QHCPKHFHSA-N 1 2 485.629 3.061 50 0 JGAALO 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O=C1C[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000100972063 569778064 /nfs/dbraw/zinc/77/80/64/569778064.db2.gz LPAXFLYSCOCQBL-SFHVURJKSA-N 1 2 495.748 3.399 50 0 JGAALO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000100823874 569771705 /nfs/dbraw/zinc/77/17/05/569771705.db2.gz ZFYQTSNIFZDEQV-QFIPXVFZSA-N 1 2 453.514 3.237 50 0 JGAALO Cc1cc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)[nH+]c2ccccc12 ZINC000036614602 569778246 /nfs/dbraw/zinc/77/82/46/569778246.db2.gz FCDYNNQYCKSPCR-UHFFFAOYSA-N 1 2 450.564 3.181 50 0 JGAALO CC[NH+]1CCN(C(=O)c2ccc(Cn3c(C)c(C)s/c3=N\C(=O)c3cccc(OC)c3)o2)CC1 ZINC000037427890 569789580 /nfs/dbraw/zinc/78/95/80/569789580.db2.gz JXMGDSHKYZHRDH-QPLCGJKRSA-N 1 2 482.606 3.335 50 0 JGAALO CC[NH+]1CCN(C(=O)[C@@H](C)n2c3ccccc3s/c2=N\C(=O)c2cccc(OC)c2)CC1 ZINC000037428002 569789613 /nfs/dbraw/zinc/78/96/13/569789613.db2.gz AMPGSVZLNGPQNB-BGQJIPHFSA-N 1 2 452.580 3.178 50 0 JGAALO 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CCOC(=O)c1sc2nc(C[N@@H+](C[C@@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C ZINC000040404770 569827853 /nfs/dbraw/zinc/82/78/53/569827853.db2.gz FYHAMONOEJCQPL-GOSISDBHSA-N 1 2 471.579 3.012 50 0 JGAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000104169747 569842333 /nfs/dbraw/zinc/84/23/33/569842333.db2.gz GZNDKIVNEHDQGZ-NRFANRHFSA-N 1 2 450.926 3.344 50 0 JGAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000104169747 569842334 /nfs/dbraw/zinc/84/23/34/569842334.db2.gz GZNDKIVNEHDQGZ-NRFANRHFSA-N 1 2 450.926 3.344 50 0 JGAALO CCOc1ccc(S(=O)(=O)NC2(c3noc(C[NH+](CC)CC)n3)CCCC2)cc1OCC ZINC000048313170 569845693 /nfs/dbraw/zinc/84/56/93/569845693.db2.gz BGPJKWWQCDWOPW-UHFFFAOYSA-N 1 2 466.604 3.457 50 0 JGAALO C[C@@H]1CCC[C@H](NC(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)[C@H]1C ZINC000104764666 569846209 /nfs/dbraw/zinc/84/62/09/569846209.db2.gz HQRUSNSJPXMFNZ-DYXWJJEUSA-N 1 2 466.717 3.088 50 0 JGAALO 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CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3OCC)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318501 569851796 /nfs/dbraw/zinc/85/17/96/569851796.db2.gz VICSESCBRYEDTO-RUZDIDTESA-N 1 2 478.593 3.387 50 0 JGAALO COc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)C[C@H]2CCCC[C@@H]21 ZINC000106748113 569855475 /nfs/dbraw/zinc/85/54/75/569855475.db2.gz HJFURHYONNNQIW-PUHATCMVSA-N 1 2 478.593 3.017 50 0 JGAALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000221541037 569883627 /nfs/dbraw/zinc/88/36/27/569883627.db2.gz SKPDSAFDSYAVTM-QUIZSENMSA-N 1 2 454.526 3.287 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000241287470 570053135 /nfs/dbraw/zinc/05/31/35/570053135.db2.gz LLSHJCSGJASBLW-AABGKKOBSA-N 1 2 490.649 3.019 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@H+]1CCC[C@H](NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000241287470 570053137 /nfs/dbraw/zinc/05/31/37/570053137.db2.gz LLSHJCSGJASBLW-AABGKKOBSA-N 1 2 490.649 3.019 50 0 JGAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247808732 570069531 /nfs/dbraw/zinc/06/95/31/570069531.db2.gz BIPPHLSJYQCISK-MKXGPGLRSA-N 1 2 453.292 3.138 50 0 JGAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247808732 570069533 /nfs/dbraw/zinc/06/95/33/570069533.db2.gz BIPPHLSJYQCISK-MKXGPGLRSA-N 1 2 453.292 3.138 50 0 JGAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247819121 570069687 /nfs/dbraw/zinc/06/96/87/570069687.db2.gz HMGCLYHTDAFRSV-YQCHORPJSA-N 1 2 499.976 3.236 50 0 JGAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247819121 570069688 /nfs/dbraw/zinc/06/96/88/570069688.db2.gz HMGCLYHTDAFRSV-YQCHORPJSA-N 1 2 499.976 3.236 50 0 JGAALO COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)c1 ZINC000248148331 570075521 /nfs/dbraw/zinc/07/55/21/570075521.db2.gz ULJJPJQUJPEHNW-MBPVOVBZSA-N 1 2 454.910 3.192 50 0 JGAALO COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)c1 ZINC000248148331 570075523 /nfs/dbraw/zinc/07/55/23/570075523.db2.gz ULJJPJQUJPEHNW-MBPVOVBZSA-N 1 2 454.910 3.192 50 0 JGAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000248379908 570078323 /nfs/dbraw/zinc/07/83/23/570078323.db2.gz OIDDGULDAIZMGC-TXNPELCJSA-N 1 2 463.921 3.282 50 0 JGAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000248379908 570078325 /nfs/dbraw/zinc/07/83/25/570078325.db2.gz OIDDGULDAIZMGC-TXNPELCJSA-N 1 2 463.921 3.282 50 0 JGAALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000252484781 570081696 /nfs/dbraw/zinc/08/16/96/570081696.db2.gz GHJFKCAKVXKBRQ-UHFFFAOYSA-N 1 2 467.529 3.304 50 0 JGAALO O=C(NCCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263616221 570172938 /nfs/dbraw/zinc/17/29/38/570172938.db2.gz HQOUAJIYIHFIHA-VWLOTQADSA-N 1 2 478.572 3.195 50 0 JGAALO O=C(NCc1cccs1)[C@@H]1C[C@H](n2cnnn2)C[N@@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000299767250 570175310 /nfs/dbraw/zinc/17/53/10/570175310.db2.gz JDEXJDIQGWFCEB-URXFXBBRSA-N 1 2 474.590 3.446 50 0 JGAALO O=C(NCc1cccs1)[C@@H]1C[C@H](n2cnnn2)C[N@H+]1Cc1ccc(OCc2ccccc2)cc1 ZINC000299767250 570175311 /nfs/dbraw/zinc/17/53/11/570175311.db2.gz JDEXJDIQGWFCEB-URXFXBBRSA-N 1 2 474.590 3.446 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CC23CCN(C(=O)C2=CCCCC2)CC3)CC1 ZINC000299775015 570176145 /nfs/dbraw/zinc/17/61/45/570176145.db2.gz JOTMXHRKDOQVFH-QHCPKHFHSA-N 1 2 451.611 3.469 50 0 JGAALO CC[N@H+](CCCNC(=O)CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)c1cccc(C)c1 ZINC000002965558 194184220 /nfs/dbraw/zinc/18/42/20/194184220.db2.gz FBSLHEWSZSUXFW-OAQYLSRUSA-N 1 2 463.607 3.476 50 0 JGAALO CC[N@@H+](CCCNC(=O)CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)c1cccc(C)c1 ZINC000002965558 194184221 /nfs/dbraw/zinc/18/42/21/194184221.db2.gz FBSLHEWSZSUXFW-OAQYLSRUSA-N 1 2 463.607 3.476 50 0 JGAALO CC[N@H+](CCCNC(=O)CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)c1cccc(C)c1 ZINC000002965555 194184243 /nfs/dbraw/zinc/18/42/43/194184243.db2.gz FBSLHEWSZSUXFW-NRFANRHFSA-N 1 2 463.607 3.476 50 0 JGAALO CC[N@@H+](CCCNC(=O)CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)c1cccc(C)c1 ZINC000002965555 194184245 /nfs/dbraw/zinc/18/42/45/194184245.db2.gz FBSLHEWSZSUXFW-NRFANRHFSA-N 1 2 463.607 3.476 50 0 JGAALO CCOC(=O)[C@@H]1CCC[N@H+](Cn2c3cc(S(=O)(=O)N(CC)CC)ccc3oc2=S)C1 ZINC000003230845 194245798 /nfs/dbraw/zinc/24/57/98/194245798.db2.gz TYQWBLMLUFXHIO-OAHLLOKOSA-N 1 2 455.602 3.227 50 0 JGAALO CCOC(=O)[C@@H]1CCC[N@@H+](Cn2c3cc(S(=O)(=O)N(CC)CC)ccc3oc2=S)C1 ZINC000003230845 194245800 /nfs/dbraw/zinc/24/58/00/194245800.db2.gz TYQWBLMLUFXHIO-OAHLLOKOSA-N 1 2 455.602 3.227 50 0 JGAALO COc1ccc([C@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C)cc1 ZINC000003657872 194354258 /nfs/dbraw/zinc/35/42/58/194354258.db2.gz ZKLGBCFKTCJMJF-RPBOFIJWSA-N 1 2 456.546 3.350 50 0 JGAALO COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C)cc1OC ZINC000003661143 194355345 /nfs/dbraw/zinc/35/53/45/194355345.db2.gz FIKSPQXGJXYOLK-IZZNHLLZSA-N 1 2 486.572 3.358 50 0 JGAALO COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1[nH+]ccn1C ZINC000012602015 195047415 /nfs/dbraw/zinc/04/74/15/195047415.db2.gz PFDGLUSIQYRAHN-DEOSSOPVSA-N 1 2 496.633 3.352 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCn1c(C)[nH+]c2ccccc21 ZINC000009969008 195041964 /nfs/dbraw/zinc/04/19/64/195041964.db2.gz RDXPJMHVPXQJQF-UHFFFAOYSA-N 1 2 470.595 3.348 50 0 JGAALO COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c2[nH+]ccn2C)cc1 ZINC000012630012 195062055 /nfs/dbraw/zinc/06/20/55/195062055.db2.gz WKYQDUKHWPAENP-XMMPIXPASA-N 1 2 496.633 3.352 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000012741044 195101057 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/nfs/dbraw/zinc/15/04/93/195150493.db2.gz WGELTQBDESSJBN-DEOSSOPVSA-N 1 2 461.603 3.344 50 0 JGAALO CC[NH+](CC)[C@@H](CNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccccc1Cl ZINC000012856636 195158048 /nfs/dbraw/zinc/15/80/48/195158048.db2.gz CGYLVCMXDWIPBH-FQEVSTJZSA-N 1 2 482.986 3.275 50 0 JGAALO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C[C@@H](C)O1 ZINC000012890995 195172868 /nfs/dbraw/zinc/17/28/68/195172868.db2.gz SVEHJIGYNRTYQQ-QZTJIDSGSA-N 1 2 465.566 3.026 50 0 JGAALO C[C@H]1CN(S(=O)(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C[C@H](C)O1 ZINC000012891014 195173016 /nfs/dbraw/zinc/17/30/16/195173016.db2.gz SVEHJIGYNRTYQQ-ROUUACIJSA-N 1 2 465.566 3.026 50 0 JGAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)COc3ccc(F)cc3Br)CC2)c1 ZINC000012896370 195175331 /nfs/dbraw/zinc/17/53/31/195175331.db2.gz HZSHDNHZOSDTQI-UHFFFAOYSA-N 1 2 467.335 3.329 50 0 JGAALO COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000012896790 195175521 /nfs/dbraw/zinc/17/55/21/195175521.db2.gz ICJXXTXWCIQBIP-UHFFFAOYSA-N 1 2 493.629 3.474 50 0 JGAALO CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000020622088 195190295 /nfs/dbraw/zinc/19/02/95/195190295.db2.gz FQPDPRNDOOMJHY-NDEPHWFRSA-N 1 2 469.589 3.484 50 0 JGAALO C[C@H](CCc1ccccc1)NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020679031 195203348 /nfs/dbraw/zinc/20/33/48/195203348.db2.gz CRPJUVISTAYQQJ-OAQYLSRUSA-N 1 2 488.723 3.284 50 0 JGAALO C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000020685441 195204763 /nfs/dbraw/zinc/20/47/63/195204763.db2.gz ZCEKLJNESWCXPF-LRYXAPPNSA-N 1 2 479.547 3.406 50 0 JGAALO COc1cc(Cl)ccc1NC(=S)N(CCC[NH+]1CCOCC1)C1CCN(C(C)=O)CC1 ZINC000020728492 195209027 /nfs/dbraw/zinc/20/90/27/195209027.db2.gz ZVKDBFCIRHMGLP-UHFFFAOYSA-N 1 2 469.051 3.081 50 0 JGAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000020766384 195221597 /nfs/dbraw/zinc/22/15/97/195221597.db2.gz XIYKRGQPFZUKKC-UHFFFAOYSA-N 1 2 471.501 3.049 50 0 JGAALO O=CN1CC[NH+](Cc2ccc(OCC[C@H]3CCCCN3C(=O)Cc3ccsc3)cc2)CC1 ZINC000020781899 195224999 /nfs/dbraw/zinc/22/49/99/195224999.db2.gz ATCGYLSIYVTEPO-HSZRJFAPSA-N 1 2 455.624 3.415 50 0 JGAALO COc1ccc(C(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4ccccc4OC)CC3)CC2)cc1F ZINC000020908089 195245473 /nfs/dbraw/zinc/24/54/73/195245473.db2.gz VBYMETRGCVWPTN-JOCHJYFZSA-N 1 2 495.595 3.430 50 0 JGAALO O=C(C1CCN(c2ccc(-c3cccs3)nn2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020991839 195262281 /nfs/dbraw/zinc/26/22/81/195262281.db2.gz JUSJPDIBKTVLMZ-UHFFFAOYSA-N 1 2 491.617 3.495 50 0 JGAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000020994945 195263744 /nfs/dbraw/zinc/26/37/44/195263744.db2.gz JJDBXZTYGRYSTL-UHFFFAOYSA-N 1 2 483.515 3.378 50 0 JGAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000020994945 195263748 /nfs/dbraw/zinc/26/37/48/195263748.db2.gz JJDBXZTYGRYSTL-UHFFFAOYSA-N 1 2 483.515 3.378 50 0 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CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CC[NH+]2CCOCC2)cc1 ZINC000008440407 554591143 /nfs/dbraw/zinc/59/11/43/554591143.db2.gz KFMIRYJFRWURIE-VHXPQNKSSA-N 1 2 472.636 3.032 50 0 JGAALO O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)NC(N2CCN(c3ccccc3)CC2)=[NH+]1 ZINC000008758149 554659954 /nfs/dbraw/zinc/65/99/54/554659954.db2.gz MNKXFUOGYCUENG-XMMPIXPASA-N 1 2 469.545 3.484 50 0 JGAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CC[N@H+](C)C2 ZINC000008793009 554686266 /nfs/dbraw/zinc/68/62/66/554686266.db2.gz FSUDFDRMLKFVFR-UHFFFAOYSA-N 1 2 491.635 3.340 50 0 JGAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CC[N@@H+](C)C2 ZINC000008793009 554686268 /nfs/dbraw/zinc/68/62/68/554686268.db2.gz FSUDFDRMLKFVFR-UHFFFAOYSA-N 1 2 491.635 3.340 50 0 JGAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000008901505 554794839 /nfs/dbraw/zinc/79/48/39/554794839.db2.gz RFXIFLLVTDWPJK-OAQYLSRUSA-N 1 2 484.647 3.107 50 0 JGAALO 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JGAALO CCOc1ccc(NC(=O)C[N@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCCC1 ZINC000009051888 554872488 /nfs/dbraw/zinc/87/24/88/554872488.db2.gz HGAZDVJHDHEENJ-UHFFFAOYSA-N 1 2 497.621 3.126 50 0 JGAALO CCOc1ccc(NC(=O)C[N@@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCCC1 ZINC000009051888 554872490 /nfs/dbraw/zinc/87/24/90/554872490.db2.gz HGAZDVJHDHEENJ-UHFFFAOYSA-N 1 2 497.621 3.126 50 0 JGAALO CC(C)[C@H](NC(=O)C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1)c1ccc2c(c1)OCCO2 ZINC000009076868 554888312 /nfs/dbraw/zinc/88/83/12/554888312.db2.gz AATRGILUTSPGDD-VWLOTQADSA-N 1 2 464.566 3.251 50 0 JGAALO CC[N@H+](CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1cccc(C)c1 ZINC000009251965 555026662 /nfs/dbraw/zinc/02/66/62/555026662.db2.gz DTNVPBZTYZBSOR-UHFFFAOYSA-N 1 2 470.643 3.223 50 0 JGAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1cccc(C)c1 ZINC000009251965 555026664 /nfs/dbraw/zinc/02/66/64/555026664.db2.gz DTNVPBZTYZBSOR-UHFFFAOYSA-N 1 2 470.643 3.223 50 0 JGAALO 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O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccc(F)cc1F ZINC000009419014 555185910 /nfs/dbraw/zinc/18/59/10/555185910.db2.gz SHYINKPUOYPRJO-UHFFFAOYSA-N 1 2 462.884 3.143 50 0 JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cn3C)CC1 ZINC000009435333 555206248 /nfs/dbraw/zinc/20/62/48/555206248.db2.gz FHMCJMOYLUXACQ-UHFFFAOYSA-N 1 2 463.962 3.306 50 0 JGAALO CCn1cc(S(=O)(=O)c2ccc(C)cc2C)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009435419 555206709 /nfs/dbraw/zinc/20/67/09/555206709.db2.gz XJWWXJNGBNJMBG-UHFFFAOYSA-N 1 2 457.571 3.362 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)CC2)cc1 ZINC000009467601 555245035 /nfs/dbraw/zinc/24/50/35/555245035.db2.gz VCNRNYOMEQXVPN-SFHVURJKSA-N 1 2 468.579 3.159 50 0 JGAALO C[C@H](NC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009467679 555245270 /nfs/dbraw/zinc/24/52/70/555245270.db2.gz QZUDSAURCGKZML-ZDUSSCGKSA-N 1 2 497.802 3.444 50 0 JGAALO 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C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3nnc(-c4cccs4)n3-c3ccccc3)nc2)CC1 ZINC000034872890 563117181 /nfs/dbraw/zinc/11/71/81/563117181.db2.gz WUQGIKLUHALNDP-UHFFFAOYSA-N 1 2 498.659 3.478 50 0 JGAALO COc1cccc(N2CC[NH+](CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1 ZINC000061695598 563209584 /nfs/dbraw/zinc/20/95/84/563209584.db2.gz NVHNEXNSBAQSRW-UHFFFAOYSA-N 1 2 486.638 3.021 50 0 JGAALO Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945406 569592806 /nfs/dbraw/zinc/59/28/06/569592806.db2.gz AXPBVEMQYWFENN-QHCPKHFHSA-N 1 2 464.541 3.023 50 0 JGAALO COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)NCCCn2cc[nH+]c2)C(C)C)cc1 ZINC000008694340 569593194 /nfs/dbraw/zinc/59/31/94/569593194.db2.gz JCNNNVVVJGOKPK-QHCPKHFHSA-N 1 2 477.565 3.105 50 0 biogenic JGAALO Cc1ccc(C)c(Cn2c(N3CC[NH+](Cc4ccccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952687 569593468 /nfs/dbraw/zinc/59/34/68/569593468.db2.gz RGQTZGHSDSHBCR-UHFFFAOYSA-N 1 2 493.011 3.064 50 0 JGAALO Cc1sc2nc(-c3cccs3)nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)c2c1C ZINC000057350668 569599049 /nfs/dbraw/zinc/59/90/49/569599049.db2.gz HTPINMIENQRDJZ-UHFFFAOYSA-N 1 2 457.625 3.017 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000057415848 569601225 /nfs/dbraw/zinc/60/12/25/569601225.db2.gz AKZNYEYGVXMXHO-VWLOTQADSA-N 1 2 478.593 3.387 50 0 JGAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000008728338 569601368 /nfs/dbraw/zinc/60/13/68/569601368.db2.gz FLGNSHMBHSVVNU-QGZVFWFLSA-N 1 2 465.579 3.389 50 0 JGAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)ccc1Cl ZINC000032970858 569603546 /nfs/dbraw/zinc/60/35/46/569603546.db2.gz VBIBFEWLMPTGOK-HXUWFJFHSA-N 1 2 480.030 3.001 50 0 JGAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)ccc1Cl ZINC000032970858 569603547 /nfs/dbraw/zinc/60/35/47/569603547.db2.gz VBIBFEWLMPTGOK-HXUWFJFHSA-N 1 2 480.030 3.001 50 0 JGAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c2cc(OC)ccc2n1C ZINC000061943460 569609394 /nfs/dbraw/zinc/60/93/94/569609394.db2.gz GROKIBNGTUOWAB-UHFFFAOYSA-N 1 2 468.529 3.263 50 0 JGAALO Cc1cccc(NC(=O)[C@H]2CCC[N@H+](CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 ZINC000062628337 569613796 /nfs/dbraw/zinc/61/37/96/569613796.db2.gz OCEOSVMMVZINGH-AOMKIAJQSA-N 1 2 475.471 3.008 50 0 JGAALO Cc1cccc(NC(=O)[C@H]2CCC[N@@H+](CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 ZINC000062628337 569613797 /nfs/dbraw/zinc/61/37/97/569613797.db2.gz OCEOSVMMVZINGH-AOMKIAJQSA-N 1 2 475.471 3.008 50 0 JGAALO CCn1c(=O)c(C(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O ZINC000062679069 569614316 /nfs/dbraw/zinc/61/43/16/569614316.db2.gz OEZIEHRXFAQABO-IBGZPJMESA-N 1 2 489.601 3.290 50 0 JGAALO CCn1c(=O)c(C(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O ZINC000062679069 569614317 /nfs/dbraw/zinc/61/43/17/569614317.db2.gz OEZIEHRXFAQABO-IBGZPJMESA-N 1 2 489.601 3.290 50 0 JGAALO O[C@@H](COCc1ccc2c(c1)OCO2)C[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000033015092 569618078 /nfs/dbraw/zinc/61/80/78/569618078.db2.gz JVOAZAUYIFKHOX-MRXNPFEDSA-N 1 2 473.879 3.182 50 0 JGAALO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@H](C)C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1C ZINC000033024172 569619707 /nfs/dbraw/zinc/61/97/07/569619707.db2.gz DYJSJBMYSCAHEG-SFHVURJKSA-N 1 2 495.624 3.040 50 0 JGAALO CCOc1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCCCCC2)cc1OCC ZINC000064761550 569626193 /nfs/dbraw/zinc/62/61/93/569626193.db2.gz RUFAXGZWFKXYIY-UHFFFAOYSA-N 1 2 452.559 3.321 50 0 JGAALO O=C(c1ccc2c(c1)nc(N1CCCC1)n(Cc1ccccc1)c2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000064819508 569635803 /nfs/dbraw/zinc/63/58/03/569635803.db2.gz IQBGNYLXQASZTF-UHFFFAOYSA-N 1 2 494.599 3.402 50 0 JGAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)COc1ccccc1)CC2 ZINC000034676787 569641633 /nfs/dbraw/zinc/64/16/33/569641633.db2.gz WZBXNLPEBSUWBT-UHFFFAOYSA-N 1 2 486.620 3.223 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(C(=O)c1ccccc1F)CC2 ZINC000034678705 569642514 /nfs/dbraw/zinc/64/25/14/569642514.db2.gz RDUWBDRMOKUBQO-UHFFFAOYSA-N 1 2 478.547 3.346 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@H]2C[N@H+](C[C@H](O)COc3ccccc3C)CCO2)cc1 ZINC000034691694 569645999 /nfs/dbraw/zinc/64/59/99/569645999.db2.gz NNKWSBDHSQDMEI-LOSJGSFVSA-N 1 2 452.595 3.296 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@H]2C[N@@H+](C[C@H](O)COc3ccccc3C)CCO2)cc1 ZINC000034691694 569646000 /nfs/dbraw/zinc/64/60/00/569646000.db2.gz NNKWSBDHSQDMEI-LOSJGSFVSA-N 1 2 452.595 3.296 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 ZINC000034729627 569653312 /nfs/dbraw/zinc/65/33/12/569653312.db2.gz QNRHTHCQCPBYLR-UHFFFAOYSA-N 1 2 485.028 3.467 50 0 JGAALO CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)OCO3 ZINC000034847936 569667021 /nfs/dbraw/zinc/66/70/21/569667021.db2.gz QDVCBNITTFDUNS-UHFFFAOYSA-N 1 2 484.940 3.487 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(F)c(F)c3F)c2)CC1 ZINC000034889432 569669234 /nfs/dbraw/zinc/66/92/34/569669234.db2.gz LUNOLWAMFWZYMC-UHFFFAOYSA-N 1 2 461.893 3.336 50 0 JGAALO CCNc1cc(N2CCC[C@@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)nc[nH+]1 ZINC000065245015 569669841 /nfs/dbraw/zinc/66/98/41/569669841.db2.gz JOZCQPRGJQPUNG-SFHVURJKSA-N 1 2 460.623 3.421 50 0 JGAALO CCNc1cc(N2CCC[C@@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH+]cn1 ZINC000065245015 569669842 /nfs/dbraw/zinc/66/98/42/569669842.db2.gz JOZCQPRGJQPUNG-SFHVURJKSA-N 1 2 460.623 3.421 50 0 JGAALO Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncc3c2nc[nH+]c3N2CCCCC2)CC1 ZINC000065295029 569670220 /nfs/dbraw/zinc/67/02/20/569670220.db2.gz KHBCVDNWDTUVFZ-UHFFFAOYSA-N 1 2 453.978 3.127 50 0 JGAALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(C)cc4C)CC3)C2C(=O)OC)ccc1O ZINC000067285708 569683465 /nfs/dbraw/zinc/68/34/65/569683465.db2.gz UOZBGRJKNVYTPJ-VWLOTQADSA-N 1 2 494.592 3.011 50 0 JGAALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cc(C)ccc4C)CC3)C2C(=O)OC)ccc1O ZINC000067285714 569683608 /nfs/dbraw/zinc/68/36/08/569683608.db2.gz XVOYVBIGBYAANZ-VWLOTQADSA-N 1 2 494.592 3.011 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067286137 569683688 /nfs/dbraw/zinc/68/36/88/569683688.db2.gz JVDZGFAXWIQUJI-QHCPKHFHSA-N 1 2 470.520 3.267 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286208 569683887 /nfs/dbraw/zinc/68/38/87/569683887.db2.gz RUVAFMDHUQHCIB-QFIPXVFZSA-N 1 2 499.409 3.442 50 0 JGAALO COC(=O)c1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 ZINC000067317570 569686768 /nfs/dbraw/zinc/68/67/68/569686768.db2.gz BEPYSRKFNGGKKG-UHFFFAOYSA-N 1 2 492.454 3.084 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067689599 569689805 /nfs/dbraw/zinc/68/98/05/569689805.db2.gz YBRJSKXAXJGTCI-HSZRJFAPSA-N 1 2 484.984 3.260 50 0 JGAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2C(=O)OC)cc1 ZINC000067689672 569689901 /nfs/dbraw/zinc/68/99/01/569689901.db2.gz UJFRYDDDEJVHMC-HSZRJFAPSA-N 1 2 484.984 3.342 50 0 JGAALO CC[N@H+](CCCNC(=O)CCn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1ccccc1 ZINC000035424271 569693091 /nfs/dbraw/zinc/69/30/91/569693091.db2.gz SRVJQPVPQILPLO-UHFFFAOYSA-N 1 2 477.565 3.318 50 0 JGAALO CC[N@@H+](CCCNC(=O)CCn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1ccccc1 ZINC000035424271 569693092 /nfs/dbraw/zinc/69/30/92/569693092.db2.gz SRVJQPVPQILPLO-UHFFFAOYSA-N 1 2 477.565 3.318 50 0 JGAALO C[C@H](C[NH+]1CCN(C(=O)[C@@H](C)n2cnc3ccccc32)CC1)OC(=O)[C@@H](C)n1cnc2ccccc21 ZINC000069924233 569693820 /nfs/dbraw/zinc/69/38/20/569693820.db2.gz BUXWLKOGUWFXNN-NJDAHSKKSA-N 1 2 488.592 3.284 50 0 JGAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1cccc(Cl)c1 ZINC000035430735 569695056 /nfs/dbraw/zinc/69/50/56/569695056.db2.gz ZNWWCNCEEWOTBO-UHFFFAOYSA-N 1 2 475.774 3.452 50 0 JGAALO C[C@H](NC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)c1nc(-c2ccc(F)cc2)no1 ZINC000078718306 569706378 /nfs/dbraw/zinc/70/63/78/569706378.db2.gz UBAAVAGGEMIJIA-INIZCTEOSA-N 1 2 466.517 3.339 50 0 JGAALO O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc2nc(CC[NH+]3CCOCC3)[nH]c2c1 ZINC000078724173 569706619 /nfs/dbraw/zinc/70/66/19/569706619.db2.gz GZOHWWFLZVRSDM-UHFFFAOYSA-N 1 2 452.540 3.120 50 0 JGAALO COc1cc2c3cnn(CN4CC[NH+](Cc5cccc(Cl)c5)CC4)c(=O)c3n(C)c2cc1OC ZINC000079485668 569707501 /nfs/dbraw/zinc/70/75/01/569707501.db2.gz JFGOAUQAFOTVSY-UHFFFAOYSA-N 1 2 481.984 3.334 50 0 JGAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000084487292 569709228 /nfs/dbraw/zinc/70/92/28/569709228.db2.gz QYSKXQQJAZUBKG-VWLOTQADSA-N 1 2 472.630 3.113 50 0 JGAALO Cc1cccc(N2CCN(C(=O)C[NH+]3CCN(Cc4ccc(Br)s4)CC3)CC2)c1 ZINC000095469856 569723297 /nfs/dbraw/zinc/72/32/97/569723297.db2.gz OESXMKTVCYWKRM-UHFFFAOYSA-N 1 2 477.472 3.285 50 0 JGAALO COc1cn(CC(=O)Nc2cc(F)c(F)c(F)c2)c(C[N@@H+]2CCc3ccccc3C2)cc1=O ZINC000095473762 569723973 /nfs/dbraw/zinc/72/39/73/569723973.db2.gz VONIZMDDYLHLLI-UHFFFAOYSA-N 1 2 457.452 3.471 50 0 JGAALO COc1cn(CC(=O)Nc2cc(F)c(F)c(F)c2)c(C[N@H+]2CCc3ccccc3C2)cc1=O ZINC000095473762 569723975 /nfs/dbraw/zinc/72/39/75/569723975.db2.gz VONIZMDDYLHLLI-UHFFFAOYSA-N 1 2 457.452 3.471 50 0 JGAALO O=C(C1CCC(Cn2nnc3ccccc3c2=O)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095475600 569724241 /nfs/dbraw/zinc/72/42/41/569724241.db2.gz BLTIYAQRIMGPPY-RMKNXTFCSA-N 1 2 471.605 3.456 50 0 JGAALO COc1cn(CC(=O)Nc2ccc(F)c(F)c2F)c(C[N@@H+]2CCc3ccccc3C2)cc1=O ZINC000095540834 569726481 /nfs/dbraw/zinc/72/64/81/569726481.db2.gz HXMOJBPAXZALNU-UHFFFAOYSA-N 1 2 457.452 3.471 50 0 JGAALO COc1cn(CC(=O)Nc2ccc(F)c(F)c2F)c(C[N@H+]2CCc3ccccc3C2)cc1=O ZINC000095540834 569726482 /nfs/dbraw/zinc/72/64/82/569726482.db2.gz HXMOJBPAXZALNU-UHFFFAOYSA-N 1 2 457.452 3.471 50 0 JGAALO CCC(=O)Nc1ccc2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2ccccc2F)c1 ZINC000095544356 569726841 /nfs/dbraw/zinc/72/68/41/569726841.db2.gz KFOLOCAPRSODRX-UHFFFAOYSA-N 1 2 452.530 3.239 50 0 JGAALO C[C@@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1 ZINC000095903339 569729429 /nfs/dbraw/zinc/72/94/29/569729429.db2.gz RAZZYFNQQDIKGG-CPJSRVTESA-N 1 2 455.574 3.041 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1Cl ZINC000035947861 569734952 /nfs/dbraw/zinc/73/49/52/569734952.db2.gz OMFZNMFZCUHWMY-NRFANRHFSA-N 1 2 475.014 3.260 50 0 JGAALO COc1cn(CC(=O)NC2CCCCCC2)c(C[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1=O ZINC000096117215 569735597 /nfs/dbraw/zinc/73/55/97/569735597.db2.gz KWBQYFVYBCWHEP-DEOSSOPVSA-N 1 2 453.583 3.269 50 0 JGAALO COc1cn(CC(=O)NC2CCCCCC2)c(C[N@H+]2CCO[C@H](c3ccccc3)C2)cc1=O ZINC000096117215 569735598 /nfs/dbraw/zinc/73/55/98/569735598.db2.gz KWBQYFVYBCWHEP-DEOSSOPVSA-N 1 2 453.583 3.269 50 0 JGAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](CC(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000096124620 569736169 /nfs/dbraw/zinc/73/61/69/569736169.db2.gz AQBAIIFXTGZNHW-UHFFFAOYSA-N 1 2 462.638 3.341 50 0 JGAALO O=C(Nc1ccccc1)C1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3Br)C2=O)CC1 ZINC000096126921 569736237 /nfs/dbraw/zinc/73/62/37/569736237.db2.gz RRUDETBSUUBIOA-LJQANCHMSA-N 1 2 456.340 3.432 50 0 JGAALO O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096571101 569741445 /nfs/dbraw/zinc/74/14/45/569741445.db2.gz AJWNOELXWYMPHM-DJHHFUNSSA-N 1 2 496.658 3.442 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@@H]1c1cccc(F)c1 ZINC000035991641 569744436 /nfs/dbraw/zinc/74/44/36/569744436.db2.gz PWGHHWASAKAINQ-OAQYLSRUSA-N 1 2 461.534 3.004 50 0 JGAALO CC(C)CN(CCC(=O)NCC[NH+]1CCOCC1)c1nc(C2CC2)nc2cc(Cl)ccc21 ZINC000036000785 569745799 /nfs/dbraw/zinc/74/57/99/569745799.db2.gz INMPXSZVGXAWHB-UHFFFAOYSA-N 1 2 460.022 3.462 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1C ZINC000036005518 569747223 /nfs/dbraw/zinc/74/72/23/569747223.db2.gz DXBYLVTZJSTPJG-QHCPKHFHSA-N 1 2 499.656 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1C ZINC000036005518 569747224 /nfs/dbraw/zinc/74/72/24/569747224.db2.gz DXBYLVTZJSTPJG-QHCPKHFHSA-N 1 2 499.656 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036013843 569748756 /nfs/dbraw/zinc/74/87/56/569748756.db2.gz WHFUVJSFIWTKSL-DEOSSOPVSA-N 1 2 482.625 3.233 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036013843 569748757 /nfs/dbraw/zinc/74/87/57/569748757.db2.gz WHFUVJSFIWTKSL-DEOSSOPVSA-N 1 2 482.625 3.233 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036013863 569748771 /nfs/dbraw/zinc/74/87/71/569748771.db2.gz XRDDANKNNCMLGV-JOCHJYFZSA-N 1 2 491.032 3.434 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036013863 569748772 /nfs/dbraw/zinc/74/87/72/569748772.db2.gz XRDDANKNNCMLGV-JOCHJYFZSA-N 1 2 491.032 3.434 50 0 JGAALO 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O=S(=O)(N[C@H]1CCCC[C@H]1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 ZINC000020441797 527242390 /nfs/dbraw/zinc/24/23/90/527242390.db2.gz RSBULXWVOAWDBH-FCHUYYIVSA-N 1 2 492.041 3.476 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(Cl)cc1 ZINC000021601044 527462919 /nfs/dbraw/zinc/46/29/19/527462919.db2.gz BCTDYIYIWHSIRA-VQIMIIECSA-N 1 2 479.027 3.442 50 0 JGAALO Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O ZINC000012246095 527468403 /nfs/dbraw/zinc/46/84/03/527468403.db2.gz SQKSHIUFXQRGMH-AMGIVPHBSA-N 1 2 471.561 3.156 50 0 JGAALO O[C@@H](COc1c(Br)cc(Br)cc1Br)C[NH+]1CCOCC1 ZINC000020083470 527659517 /nfs/dbraw/zinc/65/95/17/527659517.db2.gz NUSGPBORWJKKHC-SNVBAGLBSA-N 1 2 473.987 3.046 50 0 JGAALO CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000002269497 554126234 /nfs/dbraw/zinc/12/62/34/554126234.db2.gz ATMKWYKREMAHSU-UHFFFAOYSA-N 1 2 456.949 3.496 50 0 JGAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1Cc1ccccc1)[NH+](C)C ZINC000006498316 554546768 /nfs/dbraw/zinc/54/67/68/554546768.db2.gz JNNSFNBXPZUORX-AWEZNQCLSA-N 1 2 451.556 3.262 50 0 JGAALO COc1cc2c(c3oc(=O)c(CCC(=O)N4CCc5[nH]c[nH+]c5C4)c(C)c13)CCC(C)(C)O2 ZINC000008765138 554665856 /nfs/dbraw/zinc/66/58/56/554665856.db2.gz SIJKBQQMVKLSPM-UHFFFAOYSA-N 1 2 451.523 3.454 50 0 biogenic JGAALO COc1cc2c(c3oc(=O)c(CCC(=O)N4CCc5[nH+]c[nH]c5C4)c(C)c13)CCC(C)(C)O2 ZINC000008765138 554665857 /nfs/dbraw/zinc/66/58/57/554665857.db2.gz SIJKBQQMVKLSPM-UHFFFAOYSA-N 1 2 451.523 3.454 50 0 biogenic JGAALO COc1ccc(C2=NN(C(=O)C[N@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000008850447 554747506 /nfs/dbraw/zinc/74/75/06/554747506.db2.gz HVVTVACVBLDTJL-SBUREZEXSA-N 1 2 496.589 3.306 50 0 JGAALO COc1ccc(C2=NN(C(=O)C[N@@H+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000008850447 554747508 /nfs/dbraw/zinc/74/75/08/554747508.db2.gz HVVTVACVBLDTJL-SBUREZEXSA-N 1 2 496.589 3.306 50 0 JGAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000008862431 554760360 /nfs/dbraw/zinc/76/03/60/554760360.db2.gz NQRAVJNWBKVRLS-UHFFFAOYSA-N 1 2 458.566 3.357 50 0 JGAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000008862431 554760363 /nfs/dbraw/zinc/76/03/63/554760363.db2.gz NQRAVJNWBKVRLS-UHFFFAOYSA-N 1 2 458.566 3.357 50 0 JGAALO O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008936692 554830484 /nfs/dbraw/zinc/83/04/84/554830484.db2.gz DBILMYHKANWDIZ-KRWDZBQOSA-N 1 2 470.624 3.022 50 0 JGAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000008941809 554831988 /nfs/dbraw/zinc/83/19/88/554831988.db2.gz LWMCALBBGGQVHS-AREMUKBSSA-N 1 2 491.617 3.450 50 0 JGAALO CC(C)[C@@H](NC(=O)C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1)c1ccc2c(c1)OCCO2 ZINC000009076870 554888395 /nfs/dbraw/zinc/88/83/95/554888395.db2.gz AATRGILUTSPGDD-RUZDIDTESA-N 1 2 464.566 3.251 50 0 JGAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009156077 554946028 /nfs/dbraw/zinc/94/60/28/554946028.db2.gz HEYBEXNXUVFDMK-UHFFFAOYSA-N 1 2 481.622 3.344 50 0 JGAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009156077 554946030 /nfs/dbraw/zinc/94/60/30/554946030.db2.gz HEYBEXNXUVFDMK-UHFFFAOYSA-N 1 2 481.622 3.344 50 0 JGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000009156814 554946523 /nfs/dbraw/zinc/94/65/23/554946523.db2.gz BMWSGLNANFFLFE-UHFFFAOYSA-N 1 2 496.420 3.368 50 0 JGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009166372 554951333 /nfs/dbraw/zinc/95/13/33/554951333.db2.gz ORYZICFGCBACMD-UHFFFAOYSA-N 1 2 494.602 3.331 50 0 JGAALO O=C(NCCCn1cc[nH+]c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 ZINC000009410899 555177901 /nfs/dbraw/zinc/17/79/01/555177901.db2.gz YWYSDEFRXHIOIR-RDTXWAMCSA-N 1 2 462.432 3.289 50 0 JGAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009463426 555233598 /nfs/dbraw/zinc/23/35/98/555233598.db2.gz IYUMJKGGPAPRMC-JOCHJYFZSA-N 1 2 485.606 3.408 50 0 JGAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009463426 555233601 /nfs/dbraw/zinc/23/36/01/555233601.db2.gz IYUMJKGGPAPRMC-JOCHJYFZSA-N 1 2 485.606 3.408 50 0 JGAALO C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466691 555242880 /nfs/dbraw/zinc/24/28/80/555242880.db2.gz XGJLBYIPZZNTSZ-IBGZPJMESA-N 1 2 452.580 3.467 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1 ZINC000009516596 555308548 /nfs/dbraw/zinc/30/85/48/555308548.db2.gz MENWFCFFQDJLGP-FQEVSTJZSA-N 1 2 458.971 3.377 50 0 JGAALO C[NH+](C)C1(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)CCCCC1 ZINC000009535141 555329217 /nfs/dbraw/zinc/32/92/17/555329217.db2.gz WHBWWJHQYWKDQG-FQEVSTJZSA-N 1 2 485.654 3.103 50 0 JGAALO C[NH+](C)C1(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)CCCCC1 ZINC000009535141 555329219 /nfs/dbraw/zinc/32/92/19/555329219.db2.gz WHBWWJHQYWKDQG-FQEVSTJZSA-N 1 2 485.654 3.103 50 0 JGAALO O=C(N1CCN(c2cccc[nH+]2)CC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000009546125 555340097 /nfs/dbraw/zinc/34/00/97/555340097.db2.gz KSVUHPAUXUXQLN-XMMPIXPASA-N 1 2 463.925 3.281 50 0 JGAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009578882 555381430 /nfs/dbraw/zinc/38/14/30/555381430.db2.gz ZCHNJCDTQTVRHY-HXUWFJFHSA-N 1 2 488.610 3.105 50 0 JGAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009578882 555381432 /nfs/dbraw/zinc/38/14/32/555381432.db2.gz ZCHNJCDTQTVRHY-HXUWFJFHSA-N 1 2 488.610 3.105 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 ZINC000009580990 555387484 /nfs/dbraw/zinc/38/74/84/555387484.db2.gz CVEXZMSDHJRDLM-SFHVURJKSA-N 1 2 450.004 3.222 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 ZINC000009580990 555387485 /nfs/dbraw/zinc/38/74/85/555387485.db2.gz CVEXZMSDHJRDLM-SFHVURJKSA-N 1 2 450.004 3.222 50 0 JGAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](C[C@@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@@H]3CCC1 ZINC000013425559 555399613 /nfs/dbraw/zinc/39/96/13/555399613.db2.gz MFVKDNKNTHGWSQ-GBXCKJPGSA-N 1 2 462.594 3.055 50 0 JGAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](C[C@@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@@H]3CCC1 ZINC000013425559 555399617 /nfs/dbraw/zinc/39/96/17/555399617.db2.gz MFVKDNKNTHGWSQ-GBXCKJPGSA-N 1 2 462.594 3.055 50 0 JGAALO Cc1ccc2c(c1)c1c3n2CCN(C[C@@H](O)C[NH+]2CCN(C(=O)c4ccco4)CC2)[C@@H]3CCC1 ZINC000013425559 555399623 /nfs/dbraw/zinc/39/96/23/555399623.db2.gz MFVKDNKNTHGWSQ-GBXCKJPGSA-N 1 2 462.594 3.055 50 0 JGAALO C[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009591778 555405951 /nfs/dbraw/zinc/40/59/51/555405951.db2.gz AINZMGAEVGUEPH-UHFFFAOYSA-N 1 2 461.971 3.038 50 0 JGAALO C[N@@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009591778 555405955 /nfs/dbraw/zinc/40/59/55/555405955.db2.gz AINZMGAEVGUEPH-UHFFFAOYSA-N 1 2 461.971 3.038 50 0 JGAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)c1ccccc1 ZINC000009681573 555409404 /nfs/dbraw/zinc/40/94/04/555409404.db2.gz PKDZFONFEDYDJL-SFHVURJKSA-N 1 2 487.651 3.125 50 0 JGAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)c1ccccc1 ZINC000009681573 555409406 /nfs/dbraw/zinc/40/94/06/555409406.db2.gz PKDZFONFEDYDJL-SFHVURJKSA-N 1 2 487.651 3.125 50 0 JGAALO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009596330 555412686 /nfs/dbraw/zinc/41/26/86/555412686.db2.gz FMVDOLHGLRXRMN-UHFFFAOYSA-N 1 2 485.009 3.275 50 0 JGAALO CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000009692319 555419024 /nfs/dbraw/zinc/41/90/24/555419024.db2.gz BVEFHPWVQHIUAF-UHFFFAOYSA-N 1 2 450.370 3.021 50 0 JGAALO C[C@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl ZINC000009692318 555419084 /nfs/dbraw/zinc/41/90/84/555419084.db2.gz VXDOPXLUYRVVQR-ZDUSSCGKSA-N 1 2 450.370 3.163 50 0 JGAALO C[C@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl ZINC000009692318 555419085 /nfs/dbraw/zinc/41/90/85/555419085.db2.gz VXDOPXLUYRVVQR-ZDUSSCGKSA-N 1 2 450.370 3.163 50 0 JGAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009728023 555462161 /nfs/dbraw/zinc/46/21/61/555462161.db2.gz RYXNENGDXVMVTG-LJQANCHMSA-N 1 2 463.625 3.152 50 0 JGAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009728023 555462165 /nfs/dbraw/zinc/46/21/65/555462165.db2.gz RYXNENGDXVMVTG-LJQANCHMSA-N 1 2 463.625 3.152 50 0 JGAALO C[C@H]1C[NH+](C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@H](C)O1 ZINC000009760925 555485188 /nfs/dbraw/zinc/48/51/88/555485188.db2.gz HRIXCWNGKREIEN-HOTGVXAUSA-N 1 2 451.614 3.167 50 0 JGAALO 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C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3-c3ccccc3)cc2)CC1 ZINC000035413752 569692004 /nfs/dbraw/zinc/69/20/04/569692004.db2.gz XWNSMRYLDJRASQ-UHFFFAOYSA-N 1 2 465.575 3.307 50 0 JGAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[NH+]2CCC(C3OCCO3)CC2)sc2c1CC[C@@H](C)C2 ZINC000069221905 569692473 /nfs/dbraw/zinc/69/24/73/569692473.db2.gz FRTMBWCTZMYPRX-HUUCEWRRSA-N 1 2 450.601 3.462 50 0 JGAALO Cc1nc(Nc2ccccn2)cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH+]1 ZINC000090607971 569721077 /nfs/dbraw/zinc/72/10/77/569721077.db2.gz DVSZNLZWKAMSIP-UHFFFAOYSA-N 1 2 478.500 3.453 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)N3CCc4ccccc4C3)co1)CC2 ZINC000096222027 569739318 /nfs/dbraw/zinc/73/93/18/569739318.db2.gz UGGHNAIJUKARMZ-UHFFFAOYSA-N 1 2 490.556 3.179 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)N3CCc4ccccc4C3)co1)CC2 ZINC000096222027 569739319 /nfs/dbraw/zinc/73/93/19/569739319.db2.gz UGGHNAIJUKARMZ-UHFFFAOYSA-N 1 2 490.556 3.179 50 0 biogenic JGAALO COc1cc([C@H](C2Sc3ncnn3C2=O)N2CC[NH+](Cc3ccccc3)CC2)cc(OC)c1OC ZINC000096817172 569743185 /nfs/dbraw/zinc/74/31/85/569743185.db2.gz VAQNFPUTWLXLNV-OAQYLSRUSA-N 1 2 495.605 3.429 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035991512 569744518 /nfs/dbraw/zinc/74/45/18/569744518.db2.gz OIXZDINJOFWNHB-QRWLVFNGSA-N 1 2 463.962 3.128 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035991512 569744519 /nfs/dbraw/zinc/74/45/19/569744519.db2.gz OIXZDINJOFWNHB-QRWLVFNGSA-N 1 2 463.962 3.128 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCCC3)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003250 569746637 /nfs/dbraw/zinc/74/66/37/569746637.db2.gz YVNIWXUKPHQVMQ-XMMPIXPASA-N 1 2 482.625 3.233 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCCC3)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003250 569746638 /nfs/dbraw/zinc/74/66/38/569746638.db2.gz YVNIWXUKPHQVMQ-XMMPIXPASA-N 1 2 482.625 3.233 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1C ZINC000036005517 569747212 /nfs/dbraw/zinc/74/72/12/569747212.db2.gz DXBYLVTZJSTPJG-HSZRJFAPSA-N 1 2 499.656 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1C ZINC000036005517 569747213 /nfs/dbraw/zinc/74/72/13/569747213.db2.gz DXBYLVTZJSTPJG-HSZRJFAPSA-N 1 2 499.656 3.333 50 0 JGAALO COCCCN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036038423 569752299 /nfs/dbraw/zinc/75/22/99/569752299.db2.gz UMTOOMFKKBFPNO-LJQANCHMSA-N 1 2 492.469 3.357 50 0 JGAALO O=C1C[C@@H]([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000100178655 569754855 /nfs/dbraw/zinc/75/48/55/569754855.db2.gz NSRMZOBQLINKEJ-LJQANCHMSA-N 1 2 473.360 3.054 50 0 JGAALO CC(=O)N1CCN(C(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)CC1 ZINC000036250380 569758290 /nfs/dbraw/zinc/75/82/90/569758290.db2.gz MSCYTXUDZMKODX-JOCHJYFZSA-N 1 2 495.451 3.001 50 0 JGAALO COCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036342053 569765397 /nfs/dbraw/zinc/76/53/97/569765397.db2.gz OLXVCHJGSCEJQL-DEOSSOPVSA-N 1 2 498.599 3.254 50 0 JGAALO COCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036342053 569765398 /nfs/dbraw/zinc/76/53/98/569765398.db2.gz OLXVCHJGSCEJQL-DEOSSOPVSA-N 1 2 498.599 3.254 50 0 JGAALO COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H](O)C[NH+]1CCOCC1 ZINC000036342053 569765399 /nfs/dbraw/zinc/76/53/99/569765399.db2.gz OLXVCHJGSCEJQL-DEOSSOPVSA-N 1 2 498.599 3.254 50 0 JGAALO CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1F ZINC000036370317 569773380 /nfs/dbraw/zinc/77/33/80/569773380.db2.gz NGJVUPZPKPNWNP-UHFFFAOYSA-N 1 2 484.553 3.383 50 0 JGAALO CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000036383724 569773853 /nfs/dbraw/zinc/77/38/53/569773853.db2.gz YLQFADDXRIJTMS-UHFFFAOYSA-N 1 2 482.610 3.078 50 0 JGAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000036441086 569775827 /nfs/dbraw/zinc/77/58/27/569775827.db2.gz KKINUOVBSURAPM-HSZRJFAPSA-N 1 2 487.672 3.290 50 0 JGAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000036441086 569775828 /nfs/dbraw/zinc/77/58/28/569775828.db2.gz KKINUOVBSURAPM-HSZRJFAPSA-N 1 2 487.672 3.290 50 0 JGAALO Cc1nn(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2nc(C)cc(C(F)(F)F)c12 ZINC000036612470 569777861 /nfs/dbraw/zinc/77/78/61/569777861.db2.gz HNBDFDFPNCDYCV-UHFFFAOYSA-N 1 2 475.471 3.140 50 0 JGAALO COc1ccccc1[C@@H]1SCC(=O)N1CC[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000037264190 569782086 /nfs/dbraw/zinc/78/20/86/569782086.db2.gz YGSZUKGDOIEAOL-QHCPKHFHSA-N 1 2 459.999 3.381 50 0 JGAALO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000101373792 569795056 /nfs/dbraw/zinc/79/50/56/569795056.db2.gz FQINUZILZURSPU-VWLOTQADSA-N 1 2 479.552 3.380 50 0 JGAALO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000101373792 569795057 /nfs/dbraw/zinc/79/50/57/569795057.db2.gz FQINUZILZURSPU-VWLOTQADSA-N 1 2 479.552 3.380 50 0 JGAALO COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H]([NH+]2CCC(C(=O)Nc3ccccc3O)CC2)C1=O ZINC000101490853 569799667 /nfs/dbraw/zinc/79/96/67/569799667.db2.gz IHKVSBNKMQGERT-LJQANCHMSA-N 1 2 471.941 3.345 50 0 JGAALO O=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)N1CCN(c2cccc[nH+]2)CC1 ZINC000038653936 569805833 /nfs/dbraw/zinc/80/58/33/569805833.db2.gz ZBRRPSPBDBVIEL-UHFFFAOYSA-N 1 2 486.967 3.374 50 0 JGAALO Cc1nc(-n2ccnc2)cc(Nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)[nH+]1 ZINC000038670585 569806192 /nfs/dbraw/zinc/80/61/92/569806192.db2.gz YESUHVRKPTUWBI-UHFFFAOYSA-N 1 2 477.550 3.217 50 0 JGAALO COc1cccc([C@H](NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2[nH+]ccn2C)c1 ZINC000040040237 569814769 /nfs/dbraw/zinc/81/47/69/569814769.db2.gz FNTKUPDIACBWEN-YJYMSZOUSA-N 1 2 497.404 3.308 50 0 JGAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1ccc(C)cc1C ZINC000102763142 569822526 /nfs/dbraw/zinc/82/25/26/569822526.db2.gz FHVODHMRVTTZMF-DEOSSOPVSA-N 1 2 498.649 3.280 50 0 JGAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2C2CC2)C1=O ZINC000104233174 569843673 /nfs/dbraw/zinc/84/36/73/569843673.db2.gz XANIGMAUFWBDJC-QPPBQGQZSA-N 1 2 452.580 3.032 50 0 JGAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3sccc3[C@H]2C2CC2)C1=O ZINC000104233174 569843675 /nfs/dbraw/zinc/84/36/75/569843675.db2.gz XANIGMAUFWBDJC-QPPBQGQZSA-N 1 2 452.580 3.032 50 0 JGAALO CCOC(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccsc2)[NH+](C)C)c(Br)c1 ZINC000048313059 569845723 /nfs/dbraw/zinc/84/57/23/569845723.db2.gz CIYAYTXMBBFWIL-OAHLLOKOSA-N 1 2 461.403 3.269 50 0 JGAALO C[C@@H](NC(=O)C[N@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1Cl ZINC000048289876 569845581 /nfs/dbraw/zinc/84/55/81/569845581.db2.gz ASNULUGNVXLEMT-OAHLLOKOSA-N 1 2 487.428 3.182 50 0 JGAALO C[C@@H](NC(=O)C[N@@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1Cl ZINC000048289876 569845582 /nfs/dbraw/zinc/84/55/82/569845582.db2.gz ASNULUGNVXLEMT-OAHLLOKOSA-N 1 2 487.428 3.182 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000104939418 569847682 /nfs/dbraw/zinc/84/76/82/569847682.db2.gz OIXZDINJOFWNHB-FOIQADDNSA-N 1 2 463.962 3.128 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000104939418 569847683 /nfs/dbraw/zinc/84/76/83/569847683.db2.gz OIXZDINJOFWNHB-FOIQADDNSA-N 1 2 463.962 3.128 50 0 JGAALO CCOC(=O)Cc1csc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)o2)n1 ZINC000049448467 569847902 /nfs/dbraw/zinc/84/79/02/569847902.db2.gz WFDGLFBMQJKZIY-UHFFFAOYSA-N 1 2 472.552 3.024 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000169679690 569869968 /nfs/dbraw/zinc/86/99/68/569869968.db2.gz RIHVIVHRGBOPCX-VWNXMTODSA-N 1 2 488.554 3.021 50 0 JGAALO CC(=O)N1c2ccccc2C[C@@H]1C[N@@H+](CCn1cccn1)CC(=O)N1c2ccccc2C[C@@H]1C ZINC000229602938 570040601 /nfs/dbraw/zinc/04/06/01/570040601.db2.gz VQYNKYIYCFYYAU-GBXCKJPGSA-N 1 2 457.578 3.141 50 0 JGAALO CC(=O)N1c2ccccc2C[C@@H]1C[N@H+](CCn1cccn1)CC(=O)N1c2ccccc2C[C@@H]1C ZINC000229602938 570040602 /nfs/dbraw/zinc/04/06/02/570040602.db2.gz VQYNKYIYCFYYAU-GBXCKJPGSA-N 1 2 457.578 3.141 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000230098748 570044893 /nfs/dbraw/zinc/04/48/93/570044893.db2.gz DCLPDFLMKJZQCX-OLWVPUELSA-N 1 2 472.328 3.433 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000230098748 570044894 /nfs/dbraw/zinc/04/48/94/570044894.db2.gz DCLPDFLMKJZQCX-OLWVPUELSA-N 1 2 472.328 3.433 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000241287471 570053162 /nfs/dbraw/zinc/05/31/62/570053162.db2.gz LLSHJCSGJASBLW-HSALFYBXSA-N 1 2 490.649 3.019 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@H+]1CCC[C@@H](NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000241287471 570053164 /nfs/dbraw/zinc/05/31/64/570053164.db2.gz LLSHJCSGJASBLW-HSALFYBXSA-N 1 2 490.649 3.019 50 0 JGAALO CC(=O)N1c2ccccc2C[C@@H]1C[N@@H+](CCn1cccn1)CC(=O)N1c2ccccc2C[C@H]1C ZINC000242047898 570053558 /nfs/dbraw/zinc/05/35/58/570053558.db2.gz VQYNKYIYCFYYAU-HYBUGGRVSA-N 1 2 457.578 3.141 50 0 JGAALO CC(=O)N1c2ccccc2C[C@@H]1C[N@H+](CCn1cccn1)CC(=O)N1c2ccccc2C[C@H]1C ZINC000242047898 570053559 /nfs/dbraw/zinc/05/35/59/570053559.db2.gz VQYNKYIYCFYYAU-HYBUGGRVSA-N 1 2 457.578 3.141 50 0 JGAALO CC[N@H+](CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1ccccc1 ZINC000245343417 570067225 /nfs/dbraw/zinc/06/72/25/570067225.db2.gz OCVWQWGXGZLVMR-NHCUHLMSSA-N 1 2 472.636 3.013 50 0 JGAALO CC[N@@H+](CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1ccccc1 ZINC000245343417 570067226 /nfs/dbraw/zinc/06/72/26/570067226.db2.gz OCVWQWGXGZLVMR-NHCUHLMSSA-N 1 2 472.636 3.013 50 0 JGAALO COC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000247834636 570069892 /nfs/dbraw/zinc/06/98/92/570069892.db2.gz IRQRMWMFPHXTOY-WMZHIEFXSA-N 1 2 488.581 3.495 50 0 JGAALO COC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000247834636 570069893 /nfs/dbraw/zinc/06/98/93/570069893.db2.gz IRQRMWMFPHXTOY-WMZHIEFXSA-N 1 2 488.581 3.495 50 0 JGAALO O=C(Nc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2cccc(F)c2)C3)CC1 ZINC000263616298 570172862 /nfs/dbraw/zinc/17/28/62/570172862.db2.gz HYMMDZLUKKCJAK-QHCPKHFHSA-N 1 2 450.518 3.475 50 0 JGAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccc6cc[nH]c6c5)CC4)c3CO2)cc1 ZINC000263616121 570172890 /nfs/dbraw/zinc/17/28/90/570172890.db2.gz HEIHXEVHMMAVCX-AREMUKBSSA-N 1 2 486.576 3.434 50 0 JGAALO O=C(Cc1c[nH]c2ccccc12)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1 ZINC000263615861 570172933 /nfs/dbraw/zinc/17/29/33/570172933.db2.gz FOSWURFROXWUCF-AREMUKBSSA-N 1 2 488.567 3.493 50 0 JGAALO Cc1ccc(OCC(=O)NC2CC[NH+](Cc3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 ZINC000263616821 570173178 /nfs/dbraw/zinc/17/31/78/570173178.db2.gz KSAQFCTUKLLQSE-RUZDIDTESA-N 1 2 479.556 3.157 50 0 JGAALO Cc1ccc(OCC(=O)NC2CC[NH+](Cc3nnn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 ZINC000263619036 570173522 /nfs/dbraw/zinc/17/35/22/570173522.db2.gz WPAWEXNZQRYAJX-VWLOTQADSA-N 1 2 461.566 3.018 50 0 JGAALO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(C(C)=O)s2)CCO3)CC1 ZINC000299778937 570176253 /nfs/dbraw/zinc/17/62/53/570176253.db2.gz PGCHZKUQOCKJEN-UHFFFAOYSA-N 1 2 471.579 3.260 50 0 JGAALO CC[N@H+](CCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1cccc(C)c1 ZINC000003045935 194216630 /nfs/dbraw/zinc/21/66/30/194216630.db2.gz XBYFUHFVGMFNGH-UHFFFAOYSA-N 1 2 482.444 3.459 50 0 JGAALO CC[N@@H+](CCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1cccc(C)c1 ZINC000003045935 194216631 /nfs/dbraw/zinc/21/66/31/194216631.db2.gz XBYFUHFVGMFNGH-UHFFFAOYSA-N 1 2 482.444 3.459 50 0 JGAALO Cc1cccn2cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)[nH+]c12 ZINC000009963999 195041097 /nfs/dbraw/zinc/04/10/97/195041097.db2.gz LIJVGJPOEWSKNW-UHFFFAOYSA-N 1 2 471.564 3.006 50 0 JGAALO C[C@@H](c1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012594934 195043221 /nfs/dbraw/zinc/04/32/21/195043221.db2.gz ZOCNIKYZVIQGCN-YJBOKZPZSA-N 1 2 471.558 3.077 50 0 JGAALO CCOC(=O)C1C(C[N@H+](C)Cc2cc(OC)c(OC)cc2C)=NC(=O)N[C@H]1c1ccccc1 ZINC000012598774 195044242 /nfs/dbraw/zinc/04/42/42/195044242.db2.gz LSGZTDKSJJOGHS-QHCPKHFHSA-N 1 2 453.539 3.315 50 0 JGAALO CCOC(=O)C1C(C[N@@H+](C)Cc2cc(OC)c(OC)cc2C)=NC(=O)N[C@H]1c1ccccc1 ZINC000012598774 195044245 /nfs/dbraw/zinc/04/42/45/195044245.db2.gz LSGZTDKSJJOGHS-QHCPKHFHSA-N 1 2 453.539 3.315 50 0 JGAALO CCOC(=O)C1=C(C[N@H+](C)Cc2cc(OC)c(OC)cc2C)NC(=O)N[C@H]1c1ccccc1 ZINC000012598774 195044247 /nfs/dbraw/zinc/04/42/47/195044247.db2.gz LSGZTDKSJJOGHS-QHCPKHFHSA-N 1 2 453.539 3.315 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2cc(OC)c(OC)cc2C)NC(=O)N[C@H]1c1ccccc1 ZINC000012598774 195044250 /nfs/dbraw/zinc/04/42/50/195044250.db2.gz LSGZTDKSJJOGHS-QHCPKHFHSA-N 1 2 453.539 3.315 50 0 JGAALO O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000012641220 195070931 /nfs/dbraw/zinc/07/09/31/195070931.db2.gz IHMVCCKFDKTGGA-RMKNXTFCSA-N 1 2 471.598 3.084 50 0 JGAALO Cc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 ZINC000012627962 195060481 /nfs/dbraw/zinc/06/04/81/195060481.db2.gz UPCLROWRNNQIAX-QFIPXVFZSA-N 1 2 452.580 3.423 50 0 JGAALO CCC[C@@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1ccccc1 ZINC000012633173 195065128 /nfs/dbraw/zinc/06/51/28/195065128.db2.gz FHPVMRZPORNNIQ-GHTZIAJQSA-N 1 2 476.668 3.156 50 0 JGAALO O=C(NCCc1cn2ccccc2[nH+]1)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000012669786 195081856 /nfs/dbraw/zinc/08/18/56/195081856.db2.gz CPONDLWENYOZQF-UHFFFAOYSA-N 1 2 466.588 3.115 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N[C@@H](C)c3ccccc3Cl)CC2)cc1 ZINC000012751131 195105716 /nfs/dbraw/zinc/10/57/16/195105716.db2.gz FLUPKNLBPUSLOV-SFHVURJKSA-N 1 2 450.004 3.222 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N[C@@H](C)c3ccccc3Cl)CC2)cc1 ZINC000012751131 195105717 /nfs/dbraw/zinc/10/57/17/195105717.db2.gz FLUPKNLBPUSLOV-SFHVURJKSA-N 1 2 450.004 3.222 50 0 JGAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012752931 195107118 /nfs/dbraw/zinc/10/71/18/195107118.db2.gz FPHUCIWQASRWAZ-NSYGIPOTSA-N 1 2 477.590 3.364 50 0 JGAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012752931 195107121 /nfs/dbraw/zinc/10/71/21/195107121.db2.gz FPHUCIWQASRWAZ-NSYGIPOTSA-N 1 2 477.590 3.364 50 0 JGAALO CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000012756410 195108680 /nfs/dbraw/zinc/10/86/80/195108680.db2.gz ZMDVCKDAMICWSQ-UHFFFAOYSA-N 1 2 466.479 3.059 50 0 JGAALO CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000012756433 195108694 /nfs/dbraw/zinc/10/86/94/195108694.db2.gz OQIJWWLWBRACJM-UHFFFAOYSA-N 1 2 467.372 3.347 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)CC1 ZINC000012768559 195115933 /nfs/dbraw/zinc/11/59/33/195115933.db2.gz HPMGOZGSDJCYRB-UHFFFAOYSA-N 1 2 463.559 3.499 50 0 JGAALO O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000012802765 195140245 /nfs/dbraw/zinc/14/02/45/195140245.db2.gz IKBJETKBYSKZSF-VAWYXSNFSA-N 1 2 484.604 3.104 50 0 JGAALO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1c(F)cccc1Cl ZINC000012807095 195142221 /nfs/dbraw/zinc/14/22/21/195142221.db2.gz BYBJOYCLHCJAER-LJQANCHMSA-N 1 2 485.984 3.438 50 0 JGAALO CCC[N@H+](Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012812022 195144751 /nfs/dbraw/zinc/14/47/51/195144751.db2.gz AHKCIDLQXMNHAD-KRWDZBQOSA-N 1 2 487.582 3.353 50 0 JGAALO CCC[N@@H+](Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012812022 195144753 /nfs/dbraw/zinc/14/47/53/195144753.db2.gz AHKCIDLQXMNHAD-KRWDZBQOSA-N 1 2 487.582 3.353 50 0 JGAALO Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000020614381 195186737 /nfs/dbraw/zinc/18/67/37/195186737.db2.gz FYDONALRCBYOID-XMMPIXPASA-N 1 2 486.572 3.342 50 0 JGAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1 ZINC000020614410 195186779 /nfs/dbraw/zinc/18/67/79/195186779.db2.gz KWYJMAPBIDREHY-QHCPKHFHSA-N 1 2 490.535 3.173 50 0 JGAALO COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(=O)oc2c1 ZINC000020622738 195190350 /nfs/dbraw/zinc/19/03/50/195190350.db2.gz HTXOLNQNWPEPSO-UHFFFAOYSA-N 1 2 452.507 3.132 50 0 JGAALO O=C(CNC(=O)N1CCc2c3ccccc3[nH]c2C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020676173 195200732 /nfs/dbraw/zinc/20/07/32/195200732.db2.gz WSXQOYBFTKHHOM-RMKNXTFCSA-N 1 2 457.578 3.093 50 0 biogenic JGAALO COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020713891 195205819 /nfs/dbraw/zinc/20/58/19/195205819.db2.gz YLOCXUJURLVNDF-UHFFFAOYSA-N 1 2 464.518 3.116 50 0 JGAALO COC(=O)CN1C(CN2CCOCC2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000020841702 195229937 /nfs/dbraw/zinc/22/99/37/195229937.db2.gz SRIBSBSJNKSMOI-JOCHJYFZSA-N 1 2 458.356 3.389 50 0 JGAALO O=C(/C=C/c1ccc2c(c1)OCO2)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000020841716 195230149 /nfs/dbraw/zinc/23/01/49/195230149.db2.gz YAJFIOCLDZNLKA-CSKARUKUSA-N 1 2 483.524 3.022 50 0 biogenic JGAALO CCOc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000020756601 195215946 /nfs/dbraw/zinc/21/59/46/195215946.db2.gz BXHGQLZTWMJVST-IBGZPJMESA-N 1 2 483.546 3.314 50 0 biogenic JGAALO CCOc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000020756601 195215948 /nfs/dbraw/zinc/21/59/48/195215948.db2.gz BXHGQLZTWMJVST-IBGZPJMESA-N 1 2 483.546 3.314 50 0 biogenic JGAALO COc1ccc(CC(=O)N2CCOc3ccc(CN4CC[NH+](Cc5ccccn5)CC4)cc3C2)cc1 ZINC000020779020 195224499 /nfs/dbraw/zinc/22/44/99/195224499.db2.gz KUGDLLYBBQMQKS-UHFFFAOYSA-N 1 2 486.616 3.372 50 0 JGAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020784026 195224951 /nfs/dbraw/zinc/22/49/51/195224951.db2.gz AGTZNYQADJQNHQ-UHFFFAOYSA-N 1 2 483.515 3.132 50 0 JGAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020784026 195224954 /nfs/dbraw/zinc/22/49/54/195224954.db2.gz AGTZNYQADJQNHQ-UHFFFAOYSA-N 1 2 483.515 3.132 50 0 JGAALO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000021103583 195276727 /nfs/dbraw/zinc/27/67/27/195276727.db2.gz GRFFBZXPHISIKF-UHFFFAOYSA-N 1 2 487.608 3.099 50 0 JGAALO CC(=O)Nc1nc2ccc(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2s1 ZINC000021353009 195297060 /nfs/dbraw/zinc/29/70/60/195297060.db2.gz MEVBMBXNRXNHFC-UHFFFAOYSA-N 1 2 466.563 3.260 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478462 195343876 /nfs/dbraw/zinc/34/38/76/195343876.db2.gz VLPHZXUAXSEGFT-XMMPIXPASA-N 1 2 466.557 3.381 50 0 JGAALO CCOc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(I)cc2)CC1 ZINC000057851793 195360846 /nfs/dbraw/zinc/36/08/46/195360846.db2.gz XWDIZYJCBVIYGS-UHFFFAOYSA-N 1 2 465.335 3.451 50 0 JGAALO CCc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000058136253 195365650 /nfs/dbraw/zinc/36/56/50/195365650.db2.gz HXJLYIIIMHPZHN-VWLOTQADSA-N 1 2 457.578 3.262 50 0 JGAALO Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136305 195365855 /nfs/dbraw/zinc/36/58/55/195365855.db2.gz NTSPJQBSFHPCSI-XMMPIXPASA-N 1 2 457.578 3.317 50 0 JGAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000058136761 195366284 /nfs/dbraw/zinc/36/62/84/195366284.db2.gz ZGIAGPWGJVFPAC-XMMPIXPASA-N 1 2 461.541 3.147 50 0 JGAALO Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000058136916 195366293 /nfs/dbraw/zinc/36/62/93/195366293.db2.gz RENUUKQHMZIAGZ-VWLOTQADSA-N 1 2 475.568 3.456 50 0 JGAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000058169712 195370625 /nfs/dbraw/zinc/37/06/25/195370625.db2.gz BGMBMRQUJJXSJD-IQGLISFBSA-N 1 2 465.506 3.138 50 0 JGAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000058169712 195370628 /nfs/dbraw/zinc/37/06/28/195370628.db2.gz BGMBMRQUJJXSJD-IQGLISFBSA-N 1 2 465.506 3.138 50 0 JGAALO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000058296886 195376165 /nfs/dbraw/zinc/37/61/65/195376165.db2.gz APTDWSBKJXAPOF-GFCCVEGCSA-N 1 2 466.535 3.367 50 0 JGAALO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000058296886 195376168 /nfs/dbraw/zinc/37/61/68/195376168.db2.gz APTDWSBKJXAPOF-GFCCVEGCSA-N 1 2 466.535 3.367 50 0 JGAALO CC(C)CCn1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000020387189 519701758 /nfs/dbraw/zinc/70/17/58/519701758.db2.gz BRTMVGHUPPTHIJ-UHFFFAOYSA-N 1 2 472.655 3.442 50 0 JGAALO CCOC(=O)C1C(C[N@@H+]2CC[C@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000036092197 520517519 /nfs/dbraw/zinc/51/75/19/520517519.db2.gz HTJAAGPOROGCDG-MBSDFSHPSA-N 1 2 465.550 3.364 50 0 JGAALO CCOC(=O)C1C(C[N@H+]2CC[C@H](c3ccccc3)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000036092197 520517527 /nfs/dbraw/zinc/51/75/27/520517527.db2.gz HTJAAGPOROGCDG-MBSDFSHPSA-N 1 2 465.550 3.364 50 0 JGAALO CCOc1cc(CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc(Br)c1OC ZINC000022791395 520701070 /nfs/dbraw/zinc/70/10/70/520701070.db2.gz XXVKSNXITHCHJP-QZTJIDSGSA-N 1 2 482.463 3.479 50 0 JGAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4ccco4)C3)cc2)CC1 ZINC000014958890 520956172 /nfs/dbraw/zinc/95/61/72/520956172.db2.gz KHRQBFIDIXGAEN-NRFANRHFSA-N 1 2 455.555 3.485 50 0 JGAALO CCOC(=O)N1CC[NH+]([C@@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000022697987 520957578 /nfs/dbraw/zinc/95/75/78/520957578.db2.gz WSSPBDIOILPZHT-DEOSSOPVSA-N 1 2 480.540 3.308 50 0 JGAALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000022698009 520960553 /nfs/dbraw/zinc/96/05/53/520960553.db2.gz FPAOZEOEBJRFDA-RUZDIDTESA-N 1 2 476.577 3.478 50 0 JGAALO CCOc1ccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCc3ccc(F)cc3)co2)cc1 ZINC000036061508 520963826 /nfs/dbraw/zinc/96/38/26/520963826.db2.gz ZGTZJXDSEOYUMF-UHFFFAOYSA-N 1 2 496.583 3.477 50 0 JGAALO CCOc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022698723 521075579 /nfs/dbraw/zinc/07/55/79/521075579.db2.gz DRJPYKKMPQIEHV-UHFFFAOYSA-N 1 2 494.567 3.356 50 0 JGAALO CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022788920 521695794 /nfs/dbraw/zinc/69/57/94/521695794.db2.gz HEMVMBHCJLSORE-UHFFFAOYSA-N 1 2 483.594 3.083 50 0 JGAALO CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O ZINC000014960104 521922864 /nfs/dbraw/zinc/92/28/64/521922864.db2.gz ZJERGUGNSWGGLO-DHZHZOJOSA-N 1 2 462.594 3.184 50 0 JGAALO COCCn1c(C)cc(O)c([C@H](c2ccccc2Cl)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697644 522065002 /nfs/dbraw/zinc/06/50/02/522065002.db2.gz YNALBDIQPJHDBV-DEOSSOPVSA-N 1 2 468.985 3.469 50 0 JGAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc1OC ZINC000020451985 522519618 /nfs/dbraw/zinc/51/96/18/522519618.db2.gz IANMIJYGQYDIRE-UHFFFAOYSA-N 1 2 473.936 3.076 50 0 JGAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc1OC ZINC000020451985 522519626 /nfs/dbraw/zinc/51/96/26/522519626.db2.gz IANMIJYGQYDIRE-UHFFFAOYSA-N 1 2 473.936 3.076 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)N(C)Cc3ccccc3)co1)CC2 ZINC000044922002 523032247 /nfs/dbraw/zinc/03/22/47/523032247.db2.gz DVMSUZZERGKPPR-UHFFFAOYSA-N 1 2 478.545 3.253 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)N(C)Cc3ccccc3)co1)CC2 ZINC000044922002 523032253 /nfs/dbraw/zinc/03/22/53/523032253.db2.gz DVMSUZZERGKPPR-UHFFFAOYSA-N 1 2 478.545 3.253 50 0 biogenic JGAALO COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N1CC2 ZINC000008661485 523054304 /nfs/dbraw/zinc/05/43/04/523054304.db2.gz 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451.523 3.124 50 0 JGAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COc1ccccc1C ZINC000036156828 523777083 /nfs/dbraw/zinc/77/70/83/523777083.db2.gz KMBXGHSWODPODJ-QGZVFWFLSA-N 1 2 457.596 3.060 50 0 JGAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COc1ccccc1C ZINC000036156828 523777088 /nfs/dbraw/zinc/77/70/88/523777088.db2.gz KMBXGHSWODPODJ-QGZVFWFLSA-N 1 2 457.596 3.060 50 0 JGAALO CCc1cc(N2CCOCC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)o2)[nH+]1 ZINC000036028471 523798431 /nfs/dbraw/zinc/79/84/31/523798431.db2.gz KWCYSVCLZCNSFY-UHFFFAOYSA-N 1 2 453.568 3.128 50 0 JGAALO COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000035999974 524022729 /nfs/dbraw/zinc/02/27/29/524022729.db2.gz KMLXVFIKIWKOJP-UHFFFAOYSA-N 1 2 486.956 3.386 50 0 JGAALO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)c1 ZINC000033028303 524196104 /nfs/dbraw/zinc/19/61/04/524196104.db2.gz WCKUAHPZWDEDKW-UHFFFAOYSA-N 1 2 450.564 3.462 50 0 JGAALO Cc1cccc(C2=NC3(CC[NH+](CC(=O)Nc4ccc(Br)cc4)CC3)NC2=O)c1 ZINC000035430763 524334882 /nfs/dbraw/zinc/33/48/82/524334882.db2.gz UJQLTKPENFYEPM-UHFFFAOYSA-N 1 2 455.356 3.107 50 0 JGAALO Cc1ccc(CN(Cc2nc(C(=O)N3CC[NH+](C)CC3)co2)Cc2ccc3c(c2)OCO3)cc1 ZINC000036065730 524422456 /nfs/dbraw/zinc/42/24/56/524422456.db2.gz LQROTOHLOMAIET-UHFFFAOYSA-N 1 2 462.550 3.302 50 0 JGAALO Cc1ccc(CNc2cc(C(=O)NCCn3cc[nH+]c3)cc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000014748043 524612707 /nfs/dbraw/zinc/61/27/07/524612707.db2.gz WYSWNNADHUUZIK-UHFFFAOYSA-N 1 2 467.595 3.018 50 0 JGAALO COc1cn(CC(=O)Nc2ccc(F)cc2F)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974613 524888732 /nfs/dbraw/zinc/88/87/32/524888732.db2.gz NLSJNHFWMOZQIC-UHFFFAOYSA-N 1 2 486.494 3.235 50 0 JGAALO Cc1ccc(N2C(=O)CS[C@@]23c2ccccc2N(C[NH+]2CCC4(CC2)OCCO4)C3=O)cc1 ZINC000012447777 524920736 /nfs/dbraw/zinc/92/07/36/524920736.db2.gz BPHTYDFZMMKRCO-RUZDIDTESA-N 1 2 465.575 3.071 50 0 JGAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[N@H+](Cc3cc(C)ccc3C)C2)cc1 ZINC000012217820 525109474 /nfs/dbraw/zinc/10/94/74/525109474.db2.gz QJUHKRFJEURGFR-ZTCOLXNVSA-N 1 2 488.675 3.351 50 0 JGAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[N@@H+](Cc3cc(C)ccc3C)C2)cc1 ZINC000012217820 525109479 /nfs/dbraw/zinc/10/94/79/525109479.db2.gz QJUHKRFJEURGFR-ZTCOLXNVSA-N 1 2 488.675 3.351 50 0 JGAALO Cc1ccccc1CNc1cc(C(=O)NCCCn2cc[nH+]c2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014740607 525171008 /nfs/dbraw/zinc/17/10/08/525171008.db2.gz DLUNGTHOGFCOJR-UHFFFAOYSA-N 1 2 481.622 3.408 50 0 JGAALO C[C@]1(C(=O)NC2CCCCCC2)Cn2c3ccoc3cc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021811809 525201845 /nfs/dbraw/zinc/20/18/45/525201845.db2.gz VIIQJCDJQLHXNU-RUZDIDTESA-N 1 2 456.587 3.010 50 0 JGAALO Cc1cc(O)c([C@@H](c2ccncc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 ZINC000022698368 525325190 /nfs/dbraw/zinc/32/51/90/525325190.db2.gz CMAOEYOHDIGWKN-RUZDIDTESA-N 1 2 457.534 3.205 50 0 JGAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)N[C@H](c3cccs3)c3ccc(F)cc3)CC2)C1 ZINC000022790259 525373175 /nfs/dbraw/zinc/37/31/75/525373175.db2.gz GLQQZFVSLMBNRH-UNVFRBQDSA-N 1 2 486.657 3.215 50 0 JGAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1 ZINC000022789747 525374242 /nfs/dbraw/zinc/37/42/42/525374242.db2.gz CLQHCSQLGPPMSE-KDURUIRLSA-N 1 2 479.650 3.274 50 0 JGAALO Cc1c2cc(C)c(C)c(S(=O)(=O)NCCC[NH+]3CCOCC3)c2oc1C(=O)N1CCCCCC1 ZINC000065010957 525939717 /nfs/dbraw/zinc/93/97/17/525939717.db2.gz ZBNWTZZGZCZZNR-UHFFFAOYSA-N 1 2 491.654 3.375 50 0 JGAALO C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022744306 526008030 /nfs/dbraw/zinc/00/80/30/526008030.db2.gz IDBVCZUGYWXHBK-INIZCTEOSA-N 1 2 488.564 3.085 50 0 JGAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@H+](Cc2ccsc2)C3)c1 ZINC000014752908 526111899 /nfs/dbraw/zinc/11/18/99/526111899.db2.gz AMZALJQXGFLRAC-FQEVSTJZSA-N 1 2 466.607 3.157 50 0 JGAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@@H+](Cc2ccsc2)C3)c1 ZINC000014752908 526111912 /nfs/dbraw/zinc/11/19/12/526111912.db2.gz AMZALJQXGFLRAC-FQEVSTJZSA-N 1 2 466.607 3.157 50 0 JGAALO O=C(CCSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)NC(=O)NCc1ccccc1 ZINC000030005801 526546034 /nfs/dbraw/zinc/54/60/34/526546034.db2.gz OWFXFHGXUMSYKK-UHFFFAOYSA-N 1 2 478.622 3.430 50 0 JGAALO O=C(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000022766721 526582289 /nfs/dbraw/zinc/58/22/89/526582289.db2.gz XGRYUQBVOCFFGG-OAQYLSRUSA-N 1 2 463.559 3.374 50 0 JGAALO O=C(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000022766721 526582290 /nfs/dbraw/zinc/58/22/90/526582290.db2.gz XGRYUQBVOCFFGG-OAQYLSRUSA-N 1 2 463.559 3.374 50 0 JGAALO O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020419481 526702721 /nfs/dbraw/zinc/70/27/21/526702721.db2.gz JWRDXXGTBQOHBV-UHFFFAOYSA-N 1 2 479.558 3.174 50 0 JGAALO O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033028301 526777183 /nfs/dbraw/zinc/77/71/83/526777183.db2.gz VJCJLALRAMNOSD-UHFFFAOYSA-N 1 2 456.955 3.498 50 0 JGAALO O=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020415947 526888715 /nfs/dbraw/zinc/88/87/15/526888715.db2.gz XTFBXHWYNUQHDR-UHFFFAOYSA-N 1 2 455.518 3.350 50 0 JGAALO O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033088588 526917881 /nfs/dbraw/zinc/91/78/81/526917881.db2.gz SSNVBQXNOZJYKQ-UHFFFAOYSA-N 1 2 459.457 3.229 50 0 JGAALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H]1CCCC[C@H]1c1ccccc1 ZINC000014883088 526962606 /nfs/dbraw/zinc/96/26/06/526962606.db2.gz CBJPFRMUSUPTIB-XZOQPEGZSA-N 1 2 472.593 3.420 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2)NCc1ccc2c(c1)OCO2 ZINC000021810396 527054759 /nfs/dbraw/zinc/05/47/59/527054759.db2.gz DJSVARYWOQEAFX-UHFFFAOYSA-N 1 2 482.537 3.017 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2)NCc1ccc2c(c1)OCO2 ZINC000021810396 527054763 /nfs/dbraw/zinc/05/47/63/527054763.db2.gz DJSVARYWOQEAFX-UHFFFAOYSA-N 1 2 482.537 3.017 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)Nc1ccc2c(c1)OCCO2 ZINC000012415431 527056845 /nfs/dbraw/zinc/05/68/45/527056845.db2.gz RLIYOSRCKFGGNN-UHFFFAOYSA-N 1 2 464.547 3.243 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)Nc1ccc2c(c1)OCCO2 ZINC000012415431 527056852 /nfs/dbraw/zinc/05/68/52/527056852.db2.gz RLIYOSRCKFGGNN-UHFFFAOYSA-N 1 2 464.547 3.243 50 0 JGAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022798871 527084182 /nfs/dbraw/zinc/08/41/82/527084182.db2.gz RZQUXZSFCGKUGA-LJAQVGFWSA-N 1 2 498.583 3.180 50 0 JGAALO Cc1[nH+]c2cc(NS(C)(=O)=O)cc(C(=O)N[C@@H]3CCOC(C)(C)C3)c2n1Cc1ccccc1 ZINC000014988808 527129135 /nfs/dbraw/zinc/12/91/35/527129135.db2.gz UEARQTXAFWCMIE-GOSISDBHSA-N 1 2 470.595 3.452 50 0 JGAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[NH+]1CCC3(CC1)OCCO3)S2 ZINC000022626565 527205957 /nfs/dbraw/zinc/20/59/57/527205957.db2.gz LTFGWXALSIWGBL-OAHLLOKOSA-N 1 2 465.373 3.496 50 0 JGAALO O=c1[nH]c(CN2CC[NH+]([C@@H](O)COCc3ccc(Cl)cc3)CC2)nc2sc3c(c21)CCCC3 ZINC000022574576 527438534 /nfs/dbraw/zinc/43/85/34/527438534.db2.gz KHRZCSKKTLHKHA-NRFANRHFSA-N 1 2 489.041 3.170 50 0 JGAALO O=c1[nH]c(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccco3)c21 ZINC000022798786 527438817 /nfs/dbraw/zinc/43/88/17/527438817.db2.gz ZIGWPYJJGZEZOC-UHFFFAOYSA-N 1 2 450.520 3.291 50 0 JGAALO Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O ZINC000012246096 527456328 /nfs/dbraw/zinc/45/63/28/527456328.db2.gz SQKSHIUFXQRGMH-WXVAWEFUSA-N 1 2 471.561 3.156 50 0 JGAALO O=C(CN1C(=O)c2ccccc2C1=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000000828000 553789234 /nfs/dbraw/zinc/78/92/34/553789234.db2.gz URHMTDJZZGKTOJ-UHFFFAOYSA-N 1 2 483.568 3.233 50 0 JGAALO O=S(=O)(c1cccc(-c2nnc(SCc3cn4cc(Cl)ccc4[nH+]3)o2)c1)N1CCOCC1 ZINC000006147828 554510995 /nfs/dbraw/zinc/51/09/95/554510995.db2.gz DYQQCBUTWRRNIV-UHFFFAOYSA-N 1 2 491.982 3.351 50 0 JGAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)N1CC(=O)Nc2ccccc21 ZINC000008750138 554652309 /nfs/dbraw/zinc/65/23/09/554652309.db2.gz PBEWALRCSITZSS-UHFFFAOYSA-N 1 2 476.606 3.390 50 0 JGAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1N1CCOCC1 ZINC000008777164 554674611 /nfs/dbraw/zinc/67/46/11/554674611.db2.gz SZBCWBDYHDEOOT-UHFFFAOYSA-N 1 2 450.583 3.266 50 0 JGAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1N1CCOCC1 ZINC000008777164 554674612 /nfs/dbraw/zinc/67/46/12/554674612.db2.gz SZBCWBDYHDEOOT-UHFFFAOYSA-N 1 2 450.583 3.266 50 0 JGAALO COc1ccccc1[C@@H]1CN2C(=O)CN(CCCn3cc[nH+]c3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 ZINC000008791849 554685119 /nfs/dbraw/zinc/68/51/19/554685119.db2.gz FLINWPMWWVKSBV-KMRXNPHXSA-N 1 2 483.572 3.495 50 0 biogenic JGAALO NC(=O)c1ccc(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)cc1 ZINC000008855899 554751698 /nfs/dbraw/zinc/75/16/98/554751698.db2.gz JCLCWBMBZLLALE-UHFFFAOYSA-N 1 2 464.595 3.142 50 0 JGAALO COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4cc[nH+]c4)CC(=O)N32)c1 ZINC000008918535 554815063 /nfs/dbraw/zinc/81/50/63/554815063.db2.gz IOWQGRRXZHHWQO-OZXSUGGESA-N 1 2 469.545 3.148 50 0 biogenic JGAALO COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009015194 554865734 /nfs/dbraw/zinc/86/57/34/554865734.db2.gz IMIUEZOBCBTLIV-KQWNVCNZSA-N 1 2 457.534 3.361 50 0 JGAALO COc1ccc(-c2c(C)n[nH]c2-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)cc2O)cc1 ZINC000009060134 554878605 /nfs/dbraw/zinc/87/86/05/554878605.db2.gz ZSWVAHPRAIOQLE-UHFFFAOYSA-N 1 2 450.539 3.342 50 0 JGAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O ZINC000009129126 554926831 /nfs/dbraw/zinc/92/68/31/554926831.db2.gz RSPDCSBPLQHZEN-HXUWFJFHSA-N 1 2 481.350 3.443 50 0 JGAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O ZINC000009129126 554926833 /nfs/dbraw/zinc/92/68/33/554926833.db2.gz RSPDCSBPLQHZEN-HXUWFJFHSA-N 1 2 481.350 3.443 50 0 JGAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000009130649 554930355 /nfs/dbraw/zinc/93/03/55/554930355.db2.gz QZBJNBLFFYAZBU-UHFFFAOYSA-N 1 2 471.605 3.131 50 0 JGAALO CC1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 ZINC000009243270 555018241 /nfs/dbraw/zinc/01/82/41/555018241.db2.gz GJAWAEANIWGSBX-UHFFFAOYSA-N 1 2 450.370 3.021 50 0 JGAALO C[C@@H](c1nnc(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009368567 555131591 /nfs/dbraw/zinc/13/15/91/555131591.db2.gz WHRLLZDLAUUTEE-QFBILLFUSA-N 1 2 485.585 3.420 50 0 JGAALO Cn1nc(C(=O)NCC[N@H+](Cc2ccco2)C2CCCC2)c2c1-c1ccccc1S(=O)(=O)C2 ZINC000009405591 555164893 /nfs/dbraw/zinc/16/48/93/555164893.db2.gz FMLNFYUUMQOJCI-UHFFFAOYSA-N 1 2 468.579 3.142 50 0 JGAALO Cn1nc(C(=O)NCC[N@@H+](Cc2ccco2)C2CCCC2)c2c1-c1ccccc1S(=O)(=O)C2 ZINC000009405591 555164896 /nfs/dbraw/zinc/16/48/96/555164896.db2.gz FMLNFYUUMQOJCI-UHFFFAOYSA-N 1 2 468.579 3.142 50 0 JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC[C@H](O)c2ccccc2)cn3C2CC2)CC1 ZINC000009423740 555188379 /nfs/dbraw/zinc/18/83/79/555188379.db2.gz JVNZNSNSLNTEDV-VWLOTQADSA-N 1 2 478.568 3.081 50 0 JGAALO COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](C)CC2)c1 ZINC000009453576 555225052 /nfs/dbraw/zinc/22/50/52/555225052.db2.gz VOGHEOZHFSFCHQ-UHFFFAOYSA-N 1 2 479.602 3.478 50 0 JGAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009463430 555233662 /nfs/dbraw/zinc/23/36/62/555233662.db2.gz IYUMJKGGPAPRMC-QFIPXVFZSA-N 1 2 485.606 3.408 50 0 JGAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009463430 555233665 /nfs/dbraw/zinc/23/36/65/555233665.db2.gz IYUMJKGGPAPRMC-QFIPXVFZSA-N 1 2 485.606 3.408 50 0 JGAALO COc1ccc(CN2C(SCCCc3ccccc3)=[NH+][C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009485458 555262189 /nfs/dbraw/zinc/26/21/89/555262189.db2.gz TXERJNZRCSFHMJ-VQTJNVASSA-N 1 2 460.621 3.407 50 0 JGAALO CC(C)CN(C(=O)C[N@H+](C)Cc1ccc([C@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009514975 555305985 /nfs/dbraw/zinc/30/59/85/555305985.db2.gz QHQPCNPBSAPYPC-NQIIRXRSSA-N 1 2 493.608 3.005 50 0 JGAALO CC(C)CN(C(=O)C[N@@H+](C)Cc1ccc([C@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009514975 555305987 /nfs/dbraw/zinc/30/59/87/555305987.db2.gz QHQPCNPBSAPYPC-NQIIRXRSSA-N 1 2 493.608 3.005 50 0 JGAALO C[C@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009515653 555306818 /nfs/dbraw/zinc/30/68/18/555306818.db2.gz QGOBMEYGXAYLJZ-INIZCTEOSA-N 1 2 461.551 3.223 50 0 JGAALO CC[N@H+](CCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O)c1ccccc1 ZINC000009529810 555324185 /nfs/dbraw/zinc/32/41/85/555324185.db2.gz PTSDPFBJJVGTPZ-UHFFFAOYSA-N 1 2 494.592 3.070 50 0 JGAALO CC[N@@H+](CCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O)c1ccccc1 ZINC000009529810 555324186 /nfs/dbraw/zinc/32/41/86/555324186.db2.gz PTSDPFBJJVGTPZ-UHFFFAOYSA-N 1 2 494.592 3.070 50 0 JGAALO C[C@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000013146088 555344353 /nfs/dbraw/zinc/34/43/53/555344353.db2.gz IBTNATYBOMNCHX-OXJNMPFZSA-N 1 2 473.422 3.438 50 0 JGAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000013163696 555362306 /nfs/dbraw/zinc/36/23/06/555362306.db2.gz GRCWDKSOHNUKCY-QFIPXVFZSA-N 1 2 473.595 3.264 50 0 JGAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000013163696 555362311 /nfs/dbraw/zinc/36/23/11/555362311.db2.gz GRCWDKSOHNUKCY-QFIPXVFZSA-N 1 2 473.595 3.264 50 0 JGAALO COc1ccc([C@@H](CNC(=O)C[NH+]2CCN(c3ncccn3)CC2)c2c[nH]c3ccccc32)cc1 ZINC000013164347 555364445 /nfs/dbraw/zinc/36/44/45/555364445.db2.gz BYXNELKYWXBEDV-HSZRJFAPSA-N 1 2 470.577 3.037 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[N@H+](C)Cc1ccsc1 ZINC000013164560 555365522 /nfs/dbraw/zinc/36/55/22/555365522.db2.gz PXJYENVFXNVFIU-UHFFFAOYSA-N 1 2 451.614 3.392 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[N@@H+](C)Cc1ccsc1 ZINC000013164560 555365524 /nfs/dbraw/zinc/36/55/24/555365524.db2.gz PXJYENVFXNVFIU-UHFFFAOYSA-N 1 2 451.614 3.392 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCc1cn2ccccc2[nH+]1 ZINC000009593084 555408033 /nfs/dbraw/zinc/40/80/33/555408033.db2.gz AQVYKEKDKAMBFD-UHFFFAOYSA-N 1 2 457.581 3.017 50 0 JGAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000009602282 555428331 /nfs/dbraw/zinc/42/83/31/555428331.db2.gz KEORNIQHEDLSOE-LJQANCHMSA-N 1 2 488.610 3.105 50 0 JGAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000009602282 555428334 /nfs/dbraw/zinc/42/83/34/555428334.db2.gz KEORNIQHEDLSOE-LJQANCHMSA-N 1 2 488.610 3.105 50 0 JGAALO CC1=[NH+]N(Cc2ccc(F)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2[C@@H]1C ZINC000009707526 555430617 /nfs/dbraw/zinc/43/06/17/555430617.db2.gz OEHDXWQGJXUDKN-OAHLLOKOSA-N 1 2 464.476 3.180 50 0 JGAALO COc1cc2nc(-c3ccccc3)nc(N3CC[NH+](CC(=O)N4CCCC4)CC3)c2cc1OC ZINC000009609678 555438293 /nfs/dbraw/zinc/43/82/93/555438293.db2.gz GFKKZWMXKDXALZ-UHFFFAOYSA-N 1 2 461.566 3.058 50 0 JGAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009744784 555476240 /nfs/dbraw/zinc/47/62/40/555476240.db2.gz RKZOAPDOAQLHCW-LJQANCHMSA-N 1 2 476.499 3.357 50 0 JGAALO C[C@@H]1C[NH+](C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 ZINC000009760926 555485244 /nfs/dbraw/zinc/48/52/44/555485244.db2.gz HRIXCWNGKREIEN-HZPDHXFCSA-N 1 2 451.614 3.167 50 0 JGAALO O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009798284 555515179 /nfs/dbraw/zinc/51/51/79/555515179.db2.gz IFURRHFMTUYIET-UHFFFAOYSA-N 1 2 494.573 3.006 50 0 JGAALO Cc1ccc(-c2nc(S[C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3)n[nH]2)cc1 ZINC000019881368 555526700 /nfs/dbraw/zinc/52/67/00/555526700.db2.gz LLEHSOKSEBNEQO-OAQYLSRUSA-N 1 2 451.596 3.452 50 0 JGAALO COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019897782 555533251 /nfs/dbraw/zinc/53/32/51/555533251.db2.gz AFWKSOMAEVODPS-JOCHJYFZSA-N 1 2 452.482 3.208 50 0 JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2ccc(O)cc2)cn3C2CC2)CC1 ZINC000013683259 555576906 /nfs/dbraw/zinc/57/69/06/555576906.db2.gz AXLOSNIALPWBKZ-UHFFFAOYSA-N 1 2 478.568 3.296 50 0 JGAALO O=C(CSC1=[NH+][C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)Nc1cccc(Cl)c1 ZINC000013683522 555577326 /nfs/dbraw/zinc/57/73/26/555577326.db2.gz OERHYOUBBJGTQU-RBUKOAKNSA-N 1 2 464.012 3.092 50 0 JGAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1Br ZINC000020018655 555594815 /nfs/dbraw/zinc/59/48/15/555594815.db2.gz JHJFGPPTPYQSBP-JXMROGBWSA-N 1 2 492.439 3.073 50 0 JGAALO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@H]3CCC[N@@H+]32)cc1 ZINC000013750382 555608780 /nfs/dbraw/zinc/60/87/80/555608780.db2.gz CGAMFBLKDIWBOA-WTGUMLROSA-N 1 2 469.335 3.293 50 0 JGAALO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@H]3CCC[N@H+]32)cc1 ZINC000013750382 555608784 /nfs/dbraw/zinc/60/87/84/555608784.db2.gz CGAMFBLKDIWBOA-WTGUMLROSA-N 1 2 469.335 3.293 50 0 JGAALO COc1ccc([C@@H]2NC3=[NH+]CN(Cc4cccnc4)CN3c3nc4ccccc4n32)cc1OC ZINC000020101749 555634344 /nfs/dbraw/zinc/63/43/44/555634344.db2.gz OXDLLRSEAAIRPE-HSZRJFAPSA-N 1 2 455.522 3.192 50 0 JGAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCCN3CCCC3=O)cc12 ZINC000020104924 555637708 /nfs/dbraw/zinc/63/77/08/555637708.db2.gz GGGVLMGUGFPJHY-UHFFFAOYSA-N 1 2 465.598 3.381 50 0 JGAALO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2 ZINC000020113322 555650981 /nfs/dbraw/zinc/65/09/81/555650981.db2.gz GOPKYGBYNQGJAD-UHFFFAOYSA-N 1 2 459.999 3.431 50 0 JGAALO 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O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023844531 556090815 /nfs/dbraw/zinc/09/08/15/556090815.db2.gz JHSVXNHRRIDENI-AZJBKQKUSA-N 1 2 459.637 3.006 50 0 JGAALO O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023865624 556094146 /nfs/dbraw/zinc/09/41/46/556094146.db2.gz VRUZYBMWXVGYOY-UHFFFAOYSA-N 1 2 462.015 3.473 50 0 JGAALO Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023873340 556097255 /nfs/dbraw/zinc/09/72/55/556097255.db2.gz HKZVLSXLSMJEIL-UHFFFAOYSA-N 1 2 485.650 3.368 50 0 JGAALO Cc1noc(C)c1COc1ccc(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023882347 556098600 /nfs/dbraw/zinc/09/86/00/556098600.db2.gz BECMNUIVPYMREV-UHFFFAOYSA-N 1 2 463.534 3.486 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 ZINC000023908984 556100618 /nfs/dbraw/zinc/10/06/18/556100618.db2.gz MIALNIVXHIKILM-QHCPKHFHSA-N 1 2 463.603 3.442 50 0 JGAALO O=C(CNC(=O)c1sc2ccccc2c1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023935676 556102010 /nfs/dbraw/zinc/10/20/10/556102010.db2.gz BQTQWFOTVPDMKU-UHFFFAOYSA-N 1 2 471.966 3.358 50 0 JGAALO CNC(=O)c1ccc(C[N@H+](C)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000023936406 556102627 /nfs/dbraw/zinc/10/26/27/556102627.db2.gz YUXXEIANGOGAAJ-HHHXNRCGSA-N 1 2 456.546 3.126 50 0 JGAALO CNC(=O)c1ccc(C[N@@H+](C)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000023936406 556102631 /nfs/dbraw/zinc/10/26/31/556102631.db2.gz YUXXEIANGOGAAJ-HHHXNRCGSA-N 1 2 456.546 3.126 50 0 JGAALO O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023956158 556104640 /nfs/dbraw/zinc/10/46/40/556104640.db2.gz MCCLHKVACIWCHQ-UHFFFAOYSA-N 1 2 461.587 3.396 50 0 JGAALO O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000023957004 556106245 /nfs/dbraw/zinc/10/62/45/556106245.db2.gz PUBBPNXFBMZADM-QFIPXVFZSA-N 1 2 474.586 3.315 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc43)CC2)cc1OC ZINC000023957207 556106506 /nfs/dbraw/zinc/10/65/06/556106506.db2.gz RDYQJUXOUDICRJ-UHFFFAOYSA-N 1 2 498.583 3.420 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000023967926 556108005 /nfs/dbraw/zinc/10/80/05/556108005.db2.gz AJUDDEQQDVYIIH-RUZDIDTESA-N 1 2 479.602 3.315 50 0 JGAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1c1ccco1 ZINC000023983993 556112470 /nfs/dbraw/zinc/11/24/70/556112470.db2.gz STJCJFUPSLRCQZ-IBGZPJMESA-N 1 2 476.518 3.372 50 0 JGAALO O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000024051004 556118251 /nfs/dbraw/zinc/11/82/51/556118251.db2.gz HXZBFSFNWCOHBO-UHFFFAOYSA-N 1 2 479.389 3.046 50 0 JGAALO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)C1 ZINC000024061051 556118458 /nfs/dbraw/zinc/11/84/58/556118458.db2.gz QWYJYJCPJFFLCM-KRWDZBQOSA-N 1 2 472.032 3.289 50 0 JGAALO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)C1 ZINC000024061051 556118461 /nfs/dbraw/zinc/11/84/61/556118461.db2.gz QWYJYJCPJFFLCM-KRWDZBQOSA-N 1 2 472.032 3.289 50 0 JGAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000024083750 556120731 /nfs/dbraw/zinc/12/07/31/556120731.db2.gz LXJMZIDDUAHGEF-MRXNPFEDSA-N 1 2 477.594 3.211 50 0 JGAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3c(F)cccc3Cl)[NH+](C)C)cc2)C[C@H](C)O1 ZINC000012912245 556131342 /nfs/dbraw/zinc/13/13/42/556131342.db2.gz UDGYPYXTRPCBFP-MRUHUIDDSA-N 1 2 498.020 3.310 50 0 JGAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cc2c(cccc2F)s1 ZINC000024602252 556138291 /nfs/dbraw/zinc/13/82/91/556138291.db2.gz NPPIWTZFRISCDU-UHFFFAOYSA-N 1 2 477.583 3.293 50 0 JGAALO Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000024612011 556141466 /nfs/dbraw/zinc/14/14/66/556141466.db2.gz DDLSPWFHHZCOQB-IZZDOVSWSA-N 1 2 481.662 3.394 50 0 JGAALO CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C[C@H]2CCCO2)C1=O ZINC000016571215 556143925 /nfs/dbraw/zinc/14/39/25/556143925.db2.gz ILUOITGSMOKLTF-HXUWFJFHSA-O 1 2 491.543 3.100 50 0 JGAALO Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)c1O ZINC000024763316 556152547 /nfs/dbraw/zinc/15/25/47/556152547.db2.gz KCRGGWLJUNSPCL-UHFFFAOYSA-N 1 2 499.567 3.334 50 0 JGAALO COC(=O)c1cc(NC(=O)C[N@@H+]2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cn1C ZINC000024983340 556168960 /nfs/dbraw/zinc/16/89/60/556168960.db2.gz WDOQJOJHAOFLMR-INIZCTEOSA-N 1 2 453.539 3.410 50 0 JGAALO COC(=O)c1cc(NC(=O)C[N@H+]2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cn1C ZINC000024983340 556168961 /nfs/dbraw/zinc/16/89/61/556168961.db2.gz WDOQJOJHAOFLMR-INIZCTEOSA-N 1 2 453.539 3.410 50 0 JGAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC[NH+]1CCN(c3cc(C)ccc3C)CC1)c2=O ZINC000017026211 556205737 /nfs/dbraw/zinc/20/57/37/556205737.db2.gz SCPOEOCRBJZYGG-UHFFFAOYSA-N 1 2 466.607 3.301 50 0 JGAALO O=C(COC(=O)c1oc2ccccc2c1CS[C@@H]1[NH2+]CCS1)NC(=O)NCc1ccccc1 ZINC000025424141 556214675 /nfs/dbraw/zinc/21/46/75/556214675.db2.gz GXRAUEUINSDQSX-HSZRJFAPSA-N 1 2 485.587 3.469 50 0 JGAALO CCCCN(C(=O)C[N@H+](C)Cc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013031722 556228899 /nfs/dbraw/zinc/22/88/99/556228899.db2.gz JJIHHQBFBCZMKF-UHFFFAOYSA-N 1 2 484.428 3.347 50 0 JGAALO CCCCN(C(=O)C[N@@H+](C)Cc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013031722 556228900 /nfs/dbraw/zinc/22/89/00/556228900.db2.gz JJIHHQBFBCZMKF-UHFFFAOYSA-N 1 2 484.428 3.347 50 0 JGAALO CCCCN(C(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000013032054 556230261 /nfs/dbraw/zinc/23/02/61/556230261.db2.gz OGUTWADYZHAFNR-SFHVURJKSA-N 1 2 498.653 3.499 50 0 JGAALO CCCCN(C(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000013032054 556230262 /nfs/dbraw/zinc/23/02/62/556230262.db2.gz OGUTWADYZHAFNR-SFHVURJKSA-N 1 2 498.653 3.499 50 0 JGAALO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1Cl ZINC000025777161 556233536 /nfs/dbraw/zinc/23/35/36/556233536.db2.gz MKAUWJDGVZRJND-UHFFFAOYSA-N 1 2 494.013 3.057 50 0 JGAALO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013041077 556245692 /nfs/dbraw/zinc/24/56/92/556245692.db2.gz XPVHESOIQPOHFO-UHFFFAOYSA-N 1 2 498.571 3.497 50 0 JGAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC ZINC000013057343 556252326 /nfs/dbraw/zinc/25/23/26/556252326.db2.gz QZZMHCKJTREPNB-UHFFFAOYSA-N 1 2 482.002 3.212 50 0 JGAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC ZINC000013057343 556252328 /nfs/dbraw/zinc/25/23/28/556252328.db2.gz QZZMHCKJTREPNB-UHFFFAOYSA-N 1 2 482.002 3.212 50 0 JGAALO C[C@H](c1nc2ccccc2s1)[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 ZINC000026759064 556260126 /nfs/dbraw/zinc/26/01/26/556260126.db2.gz UCKGKPRXPZPOED-QGZVFWFLSA-N 1 2 457.625 3.359 50 0 JGAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O ZINC000027146949 556274789 /nfs/dbraw/zinc/27/47/89/556274789.db2.gz WXVVDOYDUQZELR-DEOSSOPVSA-N 1 2 461.562 3.419 50 0 JGAALO CC(C)(CNC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)[NH+]1CCOCC1 ZINC000027245404 556275715 /nfs/dbraw/zinc/27/57/15/556275715.db2.gz LDRUBSQNGMVNDR-UHFFFAOYSA-N 1 2 483.613 3.452 50 0 JGAALO CN(c1ccc(-c2csc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)n2)cc1)S(C)(=O)=O ZINC000018086919 556285982 /nfs/dbraw/zinc/28/59/82/556285982.db2.gz LMDXPJZOTDXZDI-UHFFFAOYSA-N 1 2 486.619 3.290 50 0 JGAALO O=C(CN1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc(N2CCOCC2)cc1 ZINC000027771698 556306592 /nfs/dbraw/zinc/30/65/92/556306592.db2.gz NTGJMTTWBLRLEG-UHFFFAOYSA-N 1 2 478.515 3.178 50 0 JGAALO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013117149 556325815 /nfs/dbraw/zinc/32/58/15/556325815.db2.gz HYMDXKVQGOYKST-UHFFFAOYSA-N 1 2 472.589 3.428 50 0 JGAALO COc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000013121381 556337259 /nfs/dbraw/zinc/33/72/59/556337259.db2.gz GFZNHQHVROQFKH-UHFFFAOYSA-N 1 2 492.601 3.194 50 0 JGAALO Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)C2=O)cc1 ZINC000028682606 556339344 /nfs/dbraw/zinc/33/93/44/556339344.db2.gz GSKTVOKQUUEDCA-MWTRTKDXSA-N 1 2 455.584 3.089 50 0 JGAALO Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)C2=O)cc1 ZINC000028682606 556339348 /nfs/dbraw/zinc/33/93/48/556339348.db2.gz GSKTVOKQUUEDCA-MWTRTKDXSA-N 1 2 455.584 3.089 50 0 JGAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000019301159 556339416 /nfs/dbraw/zinc/33/94/16/556339416.db2.gz DNQBUXBHJLQARW-UHFFFAOYSA-N 1 2 483.515 3.378 50 0 JGAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000019301159 556339421 /nfs/dbraw/zinc/33/94/21/556339421.db2.gz DNQBUXBHJLQARW-UHFFFAOYSA-N 1 2 483.515 3.378 50 0 JGAALO COC(=O)c1cc(S(=O)(=O)NCC2CN(Cc3ccccc3)C[N@H+](Cc3ccccc3)C2)oc1C ZINC000019329900 556342202 /nfs/dbraw/zinc/34/22/02/556342202.db2.gz FIBNZODKJDLLEO-UHFFFAOYSA-N 1 2 497.617 3.245 50 0 JGAALO COC(=O)c1cc(S(=O)(=O)NCC2CN(Cc3ccccc3)C[N@@H+](Cc3ccccc3)C2)oc1C ZINC000019329900 556342204 /nfs/dbraw/zinc/34/22/04/556342204.db2.gz FIBNZODKJDLLEO-UHFFFAOYSA-N 1 2 497.617 3.245 50 0 JGAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)C(=O)NC1CCCC1 ZINC000019358580 556345011 /nfs/dbraw/zinc/34/50/11/556345011.db2.gz MCFZWTRJXZXEPL-IBGZPJMESA-N 1 2 488.679 3.128 50 0 JGAALO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000029120014 556347354 /nfs/dbraw/zinc/34/73/54/556347354.db2.gz XJTRQUPVUINPQL-UHFFFAOYSA-N 1 2 467.570 3.248 50 0 JGAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019372413 556347487 /nfs/dbraw/zinc/34/74/87/556347487.db2.gz VRUNPWYACKXPBH-QGZVFWFLSA-N 1 2 478.549 3.136 50 0 JGAALO COc1cc(OC)cc([C@@H](NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2[nH+]ccn2C)c1 ZINC000029131772 556347741 /nfs/dbraw/zinc/34/77/41/556347741.db2.gz ILHYXWWYAZXFKP-LGAXDAQDSA-N 1 2 480.609 3.364 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2c(=O)cc(C)n3c2C[C@@H](c2cccnc2)Sc2ccccc2-3)CC1 ZINC000019595646 556356385 /nfs/dbraw/zinc/35/63/85/556356385.db2.gz CBVCWZFRXBSCPA-VWLOTQADSA-N 1 2 490.629 3.335 50 0 JGAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+](CC)C[C@H]1COc2ccccc2O1 ZINC000031173993 556394172 /nfs/dbraw/zinc/39/41/72/556394172.db2.gz CUJZGTUIBLXLCB-KRWDZBQOSA-N 1 2 458.584 3.146 50 0 JGAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+](CC)C[C@H]1COc2ccccc2O1 ZINC000031173993 556394177 /nfs/dbraw/zinc/39/41/77/556394177.db2.gz CUJZGTUIBLXLCB-KRWDZBQOSA-N 1 2 458.584 3.146 50 0 JGAALO CCCCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000019830677 556397722 /nfs/dbraw/zinc/39/77/22/556397722.db2.gz DGWBXUGUDLPXRF-QFIPXVFZSA-N 1 2 465.550 3.044 50 0 JGAALO COc1c2c(c(NC(=O)/C=C/c3cc4cccc5c4n(c3=O)CCC5)c3c1C[N@H+](C)CC3)OCO2 ZINC000032123954 556426646 /nfs/dbraw/zinc/42/66/46/556426646.db2.gz HYDCXFBVEMHLNG-CMDGGOBGSA-N 1 2 473.529 3.325 50 0 biogenic JGAALO COc1c2c(c(NC(=O)/C=C/c3cc4cccc5c4n(c3=O)CCC5)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032123954 556426647 /nfs/dbraw/zinc/42/66/47/556426647.db2.gz HYDCXFBVEMHLNG-CMDGGOBGSA-N 1 2 473.529 3.325 50 0 biogenic JGAALO C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000032429863 556435216 /nfs/dbraw/zinc/43/52/16/556435216.db2.gz MMOYWJIWWKLJME-KZNAEPCWSA-N 1 2 472.051 3.132 50 0 JGAALO C[C@H]1CCc2c(sc3nc(SCC(=O)N4CC[NH+](C)CC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000032636443 556457380 /nfs/dbraw/zinc/45/73/80/556457380.db2.gz SVZRHHHUPNDEQZ-INIZCTEOSA-N 1 2 468.648 3.438 50 0 JGAALO CN(Cc1ccccc1Br)C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000032718923 556473696 /nfs/dbraw/zinc/47/36/96/556473696.db2.gz IMZUIKXDLAEKSC-UHFFFAOYSA-N 1 2 493.833 3.317 50 0 JGAALO O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032745123 556482452 /nfs/dbraw/zinc/48/24/52/556482452.db2.gz HQPMBLZHLDNIQO-UHFFFAOYSA-N 1 2 457.559 3.222 50 0 JGAALO Cc1cc(NC(=O)[C@@H](C)SCC(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)no1 ZINC000032808744 556498419 /nfs/dbraw/zinc/49/84/19/556498419.db2.gz BKYHXSDVOBGKRR-OAHLLOKOSA-N 1 2 470.517 3.406 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)Nc1cccc(C(=O)NC2CC2)c1 ZINC000032810103 556500433 /nfs/dbraw/zinc/50/04/33/556500433.db2.gz MDEQCIQSHPERAD-UHFFFAOYSA-N 1 2 489.601 3.364 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)Nc1cccc(C(=O)NC2CC2)c1 ZINC000032810103 556500434 /nfs/dbraw/zinc/50/04/34/556500434.db2.gz MDEQCIQSHPERAD-UHFFFAOYSA-N 1 2 489.601 3.364 50 0 JGAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCN(c2cc(Cl)cc(Cl)c2)C1=O ZINC000032818990 556503418 /nfs/dbraw/zinc/50/34/18/556503418.db2.gz DJGPCGSMMRYNPW-OAQYLSRUSA-N 1 2 462.377 3.495 50 0 JGAALO COc1ccccc1[C@@H](NC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1)c1[nH+]ccn1C ZINC000032842391 556508367 /nfs/dbraw/zinc/50/83/67/556508367.db2.gz KVYOZSSOJJQCGV-NPMXOYFQSA-N 1 2 498.967 3.358 50 0 JGAALO COc1ccccc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1)c1[nH+]ccn1C ZINC000032842396 556508432 /nfs/dbraw/zinc/50/84/32/556508432.db2.gz KVYOZSSOJJQCGV-IQMFZBJNSA-N 1 2 498.967 3.358 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(Cl)cc3)CC2)cc1NC(C)=O ZINC000032870659 556517880 /nfs/dbraw/zinc/51/78/80/556517880.db2.gz ISHJEADMYUECOY-UHFFFAOYSA-N 1 2 451.976 3.204 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(Cl)cc3)CC2)cc1NC(C)=O ZINC000032870659 556517883 /nfs/dbraw/zinc/51/78/83/556517883.db2.gz ISHJEADMYUECOY-UHFFFAOYSA-N 1 2 451.976 3.204 50 0 JGAALO C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)[NH+]1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000032936867 556552141 /nfs/dbraw/zinc/55/21/41/556552141.db2.gz LGWFHVZYGJKJGZ-ZDUSSCGKSA-N 1 2 470.492 3.368 50 0 JGAALO Cn1c(CCc2ccc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)cc2)[nH+]c2ccccc21 ZINC000032960872 556577284 /nfs/dbraw/zinc/57/72/84/556577284.db2.gz WLDZNTJSJIDWRB-UHFFFAOYSA-N 1 2 495.649 3.350 50 0 JGAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)C[N@@H+](C)CC2 ZINC000008601349 562945707 /nfs/dbraw/zinc/94/57/07/562945707.db2.gz QSROABWVPOTJLW-UHFFFAOYSA-N 1 2 491.635 3.196 50 0 JGAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)C[N@H+](C)CC2 ZINC000008601349 562945709 /nfs/dbraw/zinc/94/57/09/562945709.db2.gz QSROABWVPOTJLW-UHFFFAOYSA-N 1 2 491.635 3.196 50 0 JGAALO O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000008682888 562951681 /nfs/dbraw/zinc/95/16/81/562951681.db2.gz PONGNPPYDHAMDV-HAVVHWLPSA-N 1 2 458.493 3.336 50 0 JGAALO COc1ccccc1N1CC[NH+]([C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)CC1 ZINC000055211856 563206007 /nfs/dbraw/zinc/20/60/07/563206007.db2.gz XONZRZQCUYMTGJ-IBGZPJMESA-N 1 2 450.004 3.324 50 0 JGAALO COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1 ZINC000056896226 563206160 /nfs/dbraw/zinc/20/61/60/563206160.db2.gz AGNBJHMUTSKESE-QFIPXVFZSA-N 1 2 460.534 3.112 50 0 JGAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000056946286 563206376 /nfs/dbraw/zinc/20/63/76/563206376.db2.gz BFEIUUCIEORVLU-OAQYLSRUSA-N 1 2 471.579 3.139 50 0 JGAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000061714940 563209614 /nfs/dbraw/zinc/20/96/14/563209614.db2.gz GVDZQYROZXZXTO-MRXNPFEDSA-N 1 2 466.538 3.121 50 0 JGAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@H+]1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000061714940 563209615 /nfs/dbraw/zinc/20/96/15/563209615.db2.gz GVDZQYROZXZXTO-MRXNPFEDSA-N 1 2 466.538 3.121 50 0 JGAALO COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[NH+](C)CC4)c(Cl)c3n2)cc1 ZINC000054993693 569590574 /nfs/dbraw/zinc/59/05/74/569590574.db2.gz CWPIZOSGIYCRFQ-UHFFFAOYSA-N 1 2 453.852 3.465 50 0 JGAALO CC(C)CCn1c2c(nc1N1CC[NH+](Cc3c(Cl)cccc3Cl)CC1)n(C)c(=O)[nH]c2=O ZINC000056952522 569593220 /nfs/dbraw/zinc/59/32/20/569593220.db2.gz RRRBKCCKDVOLLR-UHFFFAOYSA-N 1 2 479.412 3.098 50 0 JGAALO Cn1c2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952838 569593581 /nfs/dbraw/zinc/59/35/81/569593581.db2.gz VTEDHFVOGBBXOS-UHFFFAOYSA-N 1 2 493.011 3.032 50 0 JGAALO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1 ZINC000008709846 569595455 /nfs/dbraw/zinc/59/54/55/569595455.db2.gz HJCHNVVCNLARHB-ZDUSSCGKSA-N 1 2 450.370 3.021 50 0 JGAALO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1 ZINC000008709846 569595456 /nfs/dbraw/zinc/59/54/56/569595456.db2.gz HJCHNVVCNLARHB-ZDUSSCGKSA-N 1 2 450.370 3.021 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414298 569599817 /nfs/dbraw/zinc/59/98/17/569599817.db2.gz VBPXHJMBUHSQBV-QFIPXVFZSA-N 1 2 454.958 3.252 50 0 JGAALO Cn1c2nc(C[N@H+](C)Cc3ccccc3)n(Cc3ccc(Cl)c(Cl)c3)c2c(=O)n(C)c1=O ZINC000008725373 569600046 /nfs/dbraw/zinc/60/00/46/569600046.db2.gz LRUMFKXLUSAWLY-UHFFFAOYSA-N 1 2 472.376 3.421 50 0 JGAALO Cn1c2nc(C[N@@H+](C)Cc3ccccc3)n(Cc3ccc(Cl)c(Cl)c3)c2c(=O)n(C)c1=O ZINC000008725373 569600049 /nfs/dbraw/zinc/60/00/49/569600049.db2.gz LRUMFKXLUSAWLY-UHFFFAOYSA-N 1 2 472.376 3.421 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414763 569600201 /nfs/dbraw/zinc/60/02/01/569600201.db2.gz PTFMTZQEABTCIU-VWLOTQADSA-N 1 2 478.593 3.305 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415141 569600692 /nfs/dbraw/zinc/60/06/92/569600692.db2.gz BNUNJMKYPSGIDD-JOCHJYFZSA-N 1 2 454.958 3.252 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000057415652 569601014 /nfs/dbraw/zinc/60/10/14/569601014.db2.gz CBYNPHVPOFGEKY-XMMPIXPASA-N 1 2 466.557 3.436 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000057415846 569601333 /nfs/dbraw/zinc/60/13/33/569601333.db2.gz AKZNYEYGVXMXHO-RUZDIDTESA-N 1 2 478.593 3.387 50 0 JGAALO Cc1cccc2sc(N(Cc3ccccc3)C(=O)C[NH+]3CCC(NS(C)(=O)=O)CC3)nc21 ZINC000057420841 569601438 /nfs/dbraw/zinc/60/14/38/569601438.db2.gz YVYJYHWSOIHHTO-UHFFFAOYSA-N 1 2 472.636 3.152 50 0 JGAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)NC(=O)NC1CCCC1 ZINC000008735292 569601926 /nfs/dbraw/zinc/60/19/26/569601926.db2.gz QSLGNUYEZCXFEO-UHFFFAOYSA-N 1 2 456.616 3.173 50 0 JGAALO CN(Cc1[nH+]ccn1CC(F)(F)F)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000060376526 569608987 /nfs/dbraw/zinc/60/89/87/569608987.db2.gz CDKQRIHWPZDHPN-GFCCVEGCSA-N 1 2 459.266 3.219 50 0 JGAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccccc3OC)CC2)c2cc(OC)ccc2n1C ZINC000061950103 569609615 /nfs/dbraw/zinc/60/96/15/569609615.db2.gz MZDJQQGMULFPCK-UHFFFAOYSA-N 1 2 480.565 3.133 50 0 JGAALO CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000032987924 569609712 /nfs/dbraw/zinc/60/97/12/569609712.db2.gz LWXFVKQDWUHNDT-LJQANCHMSA-N 1 2 496.004 3.241 50 0 JGAALO CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@H]3CCC[N@H+](Cc4nc(-c5cccnc5)no4)C3)nc21 ZINC000062022913 569610267 /nfs/dbraw/zinc/61/02/67/569610267.db2.gz OZLMCSYAMRXPAJ-HOTGVXAUSA-N 1 2 482.566 3.032 50 0 JGAALO CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@H]3CCC[N@@H+](Cc4nc(-c5cccnc5)no4)C3)nc21 ZINC000062022913 569610269 /nfs/dbraw/zinc/61/02/69/569610269.db2.gz OZLMCSYAMRXPAJ-HOTGVXAUSA-N 1 2 482.566 3.032 50 0 JGAALO CCn1c(=O)c(C(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O ZINC000062679068 569614296 /nfs/dbraw/zinc/61/42/96/569614296.db2.gz OEZIEHRXFAQABO-LJQANCHMSA-N 1 2 489.601 3.290 50 0 JGAALO CCn1c(=O)c(C(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O ZINC000062679068 569614297 /nfs/dbraw/zinc/61/42/97/569614297.db2.gz OEZIEHRXFAQABO-LJQANCHMSA-N 1 2 489.601 3.290 50 0 JGAALO CCn1c2ccccc2nc(SCC(=O)NCC[NH+]2CCN(c3cccc(C)c3C)CC2)c1=O ZINC000033006504 569614894 /nfs/dbraw/zinc/61/48/94/569614894.db2.gz VKUSYIMLPMYFAI-UHFFFAOYSA-N 1 2 479.650 3.064 50 0 JGAALO 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COc1ccccc1C(=O)N1CCc2[nH+]c(N3CCN(c4ccc(F)cc4)CC3)nc(N(C)C)c2C1 ZINC000034678649 569642428 /nfs/dbraw/zinc/64/24/28/569642428.db2.gz DDYLVPOKPNDYJP-UHFFFAOYSA-N 1 2 490.583 3.215 50 0 JGAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)CCO1 ZINC000034691679 569646046 /nfs/dbraw/zinc/64/60/46/569646046.db2.gz PNQWAFDEJMMZSJ-UPVQGACJSA-N 1 2 476.976 3.472 50 0 JGAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(Cl)cc2)CCO1 ZINC000034691679 569646048 /nfs/dbraw/zinc/64/60/48/569646048.db2.gz PNQWAFDEJMMZSJ-UPVQGACJSA-N 1 2 476.976 3.472 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1 ZINC000034761333 569657848 /nfs/dbraw/zinc/65/78/48/569657848.db2.gz CIRKFAHMDRLXBJ-XLNRJJMWSA-N 1 2 465.575 3.327 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)CC1 ZINC000034761590 569657932 /nfs/dbraw/zinc/65/79/32/569657932.db2.gz LDHBXKYGMJRVML-JWGURIENSA-N 1 2 483.565 3.466 50 0 JGAALO 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/nfs/dbraw/zinc/28/26/28/555282628.db2.gz HQMQEHWCRJOMOM-UHFFFAOYSA-N 1 2 467.576 3.129 50 0 JGAALO C[C@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000013146086 555344404 /nfs/dbraw/zinc/34/44/04/555344404.db2.gz IBTNATYBOMNCHX-JXFKEZNVSA-N 1 2 473.422 3.438 50 0 JGAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009580571 555386229 /nfs/dbraw/zinc/38/62/29/555386229.db2.gz UZJMUIVUCQWERF-FQEVSTJZSA-N 1 2 481.622 3.175 50 0 JGAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009580571 555386232 /nfs/dbraw/zinc/38/62/32/555386232.db2.gz UZJMUIVUCQWERF-FQEVSTJZSA-N 1 2 481.622 3.175 50 0 JGAALO CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)[NH+]1CCOCC1 ZINC000009670385 555387214 /nfs/dbraw/zinc/38/72/14/555387214.db2.gz OCCWXMRLPHDKDD-UHFFFAOYSA-N 1 2 485.528 3.347 50 0 JGAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1)c1c(ncn(CC[NH+]3CCOCC3)c1=N)O2 ZINC000009583765 555391654 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3.167 50 0 JGAALO COc1cc(C[C@]2(CCC(=O)N3CC[NH+](Cc4cccs4)CC3)CCC(=O)N2)ccc1F ZINC000019840012 555508715 /nfs/dbraw/zinc/50/87/15/555508715.db2.gz VHPGABDPRBZGOZ-XMMPIXPASA-N 1 2 459.587 3.212 50 0 JGAALO Cc1ccc2[nH+]c(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)cn2c1 ZINC000009793066 555511371 /nfs/dbraw/zinc/51/13/71/555511371.db2.gz FHVCGSZYHPPUFK-UHFFFAOYSA-N 1 2 471.564 3.006 50 0 JGAALO Cc1ccc(C(=O)Nc2ccc(I)cc2C(=O)N2CC[NH+](C)CC2)cc1 ZINC000019908570 555536411 /nfs/dbraw/zinc/53/64/11/555536411.db2.gz JEGVDXZYGVFRSG-UHFFFAOYSA-N 1 2 463.319 3.240 50 0 JGAALO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc21 ZINC000019908796 555536776 /nfs/dbraw/zinc/53/67/76/555536776.db2.gz TUUSPLOGZLFWTK-OAQYLSRUSA-N 1 2 452.551 3.247 50 0 JGAALO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)cc21 ZINC000019908793 555536794 /nfs/dbraw/zinc/53/67/94/555536794.db2.gz TUUSPLOGZLFWTK-NRFANRHFSA-N 1 2 452.551 3.247 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000019909101 555537055 /nfs/dbraw/zinc/53/70/55/555537055.db2.gz LYPMAIHDZNRZPC-DEOSSOPVSA-N 1 2 466.603 3.408 50 0 JGAALO O=C(NCCCn1cc[nH+]c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000009835266 555539850 /nfs/dbraw/zinc/53/98/50/555539850.db2.gz LBLIQACELYJBJU-UHFFFAOYSA-N 1 2 458.971 3.104 50 0 JGAALO COc1ccccc1CN1C(SCC(=O)Nc2cccc(Cl)c2)=[NH+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000013654716 555554607 /nfs/dbraw/zinc/55/46/07/555554607.db2.gz NRIZVRPSNJAXNI-ROUUACIJSA-N 1 2 480.011 3.058 50 0 JGAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc2ccccc21 ZINC000019943364 555561468 /nfs/dbraw/zinc/56/14/68/555561468.db2.gz PVFUVBKIASHZSU-DHZHZOJOSA-N 1 2 463.603 3.463 50 0 JGAALO COc1cc(-c2nc(CC(=O)N3CCN(c4cccc[nH+]4)CC3)cs2)cc(OC)c1OC ZINC000013686881 555580559 /nfs/dbraw/zinc/58/05/59/555580559.db2.gz LYYBQXAJHLBCFK-UHFFFAOYSA-N 1 2 454.552 3.122 50 0 JGAALO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc21 ZINC000020037050 555611180 /nfs/dbraw/zinc/61/11/80/555611180.db2.gz OWAQRDLQDKHWEI-OAQYLSRUSA-N 1 2 452.551 3.496 50 0 JGAALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccccc1I ZINC000020123691 555655436 /nfs/dbraw/zinc/65/54/36/555655436.db2.gz YJSFJNNABPBCIJ-UHFFFAOYSA-N 1 2 481.359 3.250 50 0 JGAALO O=C(NCCc1c[nH+]c[nH]1)c1ccc(Cn2c(=O)c3cc(Br)ccc3[nH]c2=S)cc1 ZINC000010274008 555669715 /nfs/dbraw/zinc/66/97/15/555669715.db2.gz LMNNPHYBXBCJOT-UHFFFAOYSA-N 1 2 484.379 3.192 50 0 JGAALO CS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000014060129 555675302 /nfs/dbraw/zinc/67/53/02/555675302.db2.gz OASVABLTWJVUJU-UHFFFAOYSA-N 1 2 469.588 3.061 50 0 JGAALO CS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000014060129 555675306 /nfs/dbraw/zinc/67/53/06/555675306.db2.gz OASVABLTWJVUJU-UHFFFAOYSA-N 1 2 469.588 3.061 50 0 JGAALO O=C(NCCc1cn2ccccc2[nH+]1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000010355993 555695567 /nfs/dbraw/zinc/69/55/67/555695567.db2.gz CGSAESPWLVXTCR-UHFFFAOYSA-N 1 2 468.966 3.439 50 0 JGAALO Cc1sc2ncnc(N[C@H](C)C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2c1C ZINC000014141764 555707052 /nfs/dbraw/zinc/70/70/52/555707052.db2.gz JVTZUQIXHDYJBM-OAHLLOKOSA-N 1 2 453.568 3.182 50 0 JGAALO COc1ccc(NC(=S)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000020231912 555721689 /nfs/dbraw/zinc/72/16/89/555721689.db2.gz ZMCLGNWBDWVIJX-UHFFFAOYSA-N 1 2 474.586 3.459 50 0 JGAALO CCOC(=O)C1=C(C[N@H+](CCOC)Cc2cccs2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284047 555753472 /nfs/dbraw/zinc/75/34/72/555753472.db2.gz XGCASDQGCBQWCJ-OAQYLSRUSA-N 1 2 489.594 3.085 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+](CCOC)Cc2cccs2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020284047 555753476 /nfs/dbraw/zinc/75/34/76/555753476.db2.gz XGCASDQGCBQWCJ-OAQYLSRUSA-N 1 2 489.594 3.085 50 0 JGAALO Cc1cc(N2CCN(C(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)nc(C(C)C)[nH+]1 ZINC000011077633 555758116 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0 JGAALO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)cc1 ZINC000015351677 555899963 /nfs/dbraw/zinc/89/99/63/555899963.db2.gz YRSUYPKLWQSZQR-UHFFFAOYSA-N 1 2 485.553 3.398 50 0 JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)C4CCCCC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415532 555907893 /nfs/dbraw/zinc/90/78/93/555907893.db2.gz GOJBEXIZWGPCNY-JOCHJYFZSA-N 1 2 490.564 3.496 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)C4CCCCC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415532 555907896 /nfs/dbraw/zinc/90/78/96/555907896.db2.gz GOJBEXIZWGPCNY-JOCHJYFZSA-N 1 2 490.564 3.496 50 0 biogenic JGAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@H+](C/C=C/c3ccco3)C2)nn1 ZINC000012135962 555913438 /nfs/dbraw/zinc/91/34/38/555913438.db2.gz RJBYZZSKTAMNQL-UOUGLGEVSA-N 1 2 467.551 3.347 50 0 JGAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@@H+](C/C=C/c3ccco3)C2)nn1 ZINC000012135962 555913442 /nfs/dbraw/zinc/91/34/42/555913442.db2.gz RJBYZZSKTAMNQL-UOUGLGEVSA-N 1 2 467.551 3.347 50 0 JGAALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000022848708 555956889 /nfs/dbraw/zinc/95/68/89/555956889.db2.gz RQPHQYJSDYCIGH-KRWDZBQOSA-N 1 2 480.506 3.448 50 0 JGAALO O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000022851659 555958344 /nfs/dbraw/zinc/95/83/44/555958344.db2.gz XLIPBJWCYRLVNX-QHCPKHFHSA-N 1 2 465.575 3.257 50 0 JGAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)c(Cl)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854625 555961184 /nfs/dbraw/zinc/96/11/84/555961184.db2.gz BCSOBWIISRETOI-INIZCTEOSA-N 1 2 456.399 3.065 50 0 JGAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000022912267 555967610 /nfs/dbraw/zinc/96/76/10/555967610.db2.gz YTLKPHHBCJXQKX-FQEVSTJZSA-N 1 2 485.679 3.117 50 0 JGAALO C[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000022915441 555969708 /nfs/dbraw/zinc/96/97/08/555969708.db2.gz ZPVXIKHVYXFBNI-AWEZNQCLSA-N 1 2 460.928 3.362 50 0 JGAALO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)N(CCC[NH+]3CCOCC3)Cc3ccco3)ccc2S1 ZINC000015730918 555973167 /nfs/dbraw/zinc/97/31/67/555973167.db2.gz SKDFIRADUSCMPE-QGZVFWFLSA-N 1 2 479.624 3.016 50 0 JGAALO O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022923911 555976577 /nfs/dbraw/zinc/97/65/77/555976577.db2.gz MFYVVMHPQNIUJL-DEOSSOPVSA-N 1 2 474.557 3.204 50 0 JGAALO O=C(c1ccccc1)c1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022923911 555976579 /nfs/dbraw/zinc/97/65/79/555976579.db2.gz MFYVVMHPQNIUJL-DEOSSOPVSA-N 1 2 474.557 3.204 50 0 JGAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](CC(=O)N(Cc2ccccc2F)C2CC2)CC1 ZINC000022925290 555977311 /nfs/dbraw/zinc/97/73/11/555977311.db2.gz FRERSSNBSSCWSO-UHFFFAOYSA-N 1 2 452.574 3.190 50 0 JGAALO Cc1ccc(-c2csc3[nH]c(CN4CCC[N@H+](CC(=O)NC(C)(C)C)CC4)nc(=O)c23)s1 ZINC000022928446 555978948 /nfs/dbraw/zinc/97/89/48/555978948.db2.gz CSVLFUQOSRSOGT-UHFFFAOYSA-N 1 2 473.668 3.444 50 0 JGAALO Cc1ccc(-c2csc3[nH]c(CN4CCC[N@@H+](CC(=O)NC(C)(C)C)CC4)nc(=O)c23)s1 ZINC000022928446 555978949 /nfs/dbraw/zinc/97/89/49/555978949.db2.gz CSVLFUQOSRSOGT-UHFFFAOYSA-N 1 2 473.668 3.444 50 0 JGAALO C[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)[NH+]1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000022934542 555986991 /nfs/dbraw/zinc/98/69/91/555986991.db2.gz RINIDQPTADUOFW-OKZBNKHCSA-N 1 2 470.536 3.319 50 0 JGAALO CC[N@H+](CCCNC(=O)C1CCN(c2nnc(N3CCCCC3=O)s2)CC1)c1ccccc1 ZINC000015777483 555997163 /nfs/dbraw/zinc/99/71/63/555997163.db2.gz STDJFUKEZQFLOP-UHFFFAOYSA-N 1 2 470.643 3.304 50 0 JGAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nnc(N3CCCCC3=O)s2)CC1)c1ccccc1 ZINC000015777483 555997169 /nfs/dbraw/zinc/99/71/69/555997169.db2.gz STDJFUKEZQFLOP-UHFFFAOYSA-N 1 2 470.643 3.304 50 0 JGAALO O=C([C@@H]1COc2ccccc2O1)N(CCC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022997724 555997267 /nfs/dbraw/zinc/99/72/67/555997267.db2.gz YEZGMKPFBOTNRV-FQEVSTJZSA-N 1 2 457.527 3.331 50 0 JGAALO CS(=O)(=O)c1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccc(F)cc3s2)cc1 ZINC000022997750 555997322 /nfs/dbraw/zinc/99/73/22/555997322.db2.gz JRHKJGQICZRINO-UHFFFAOYSA-N 1 2 477.583 3.208 50 0 JGAALO COc1ccc(OC)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000022997852 555997623 /nfs/dbraw/zinc/99/76/23/555997623.db2.gz VICMWNUMRSANSR-UHFFFAOYSA-N 1 2 499.589 3.454 50 0 JGAALO CCCn1c(CCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)nc2cc(S(N)(=O)=O)ccc21 ZINC000012530544 556000641 /nfs/dbraw/zinc/00/06/41/556000641.db2.gz DMBLRPYBDXNMNC-KRWDZBQOSA-N 1 2 480.594 3.089 50 0 JGAALO O=C(CSc1ccccc1C(=O)N1CC[NH+](Cc2ccncc2)CC1)NCc1ccco1 ZINC000012533506 556005164 /nfs/dbraw/zinc/00/51/64/556005164.db2.gz RYFXXTKESHRTJL-UHFFFAOYSA-N 1 2 450.564 3.041 50 0 JGAALO COc1ccc([C@@H](NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c2[nH+]ccn2C)cc1 ZINC000012535657 556008320 /nfs/dbraw/zinc/00/83/20/556008320.db2.gz UTBFMGOOVLIOOG-JOCHJYFZSA-N 1 2 486.569 3.262 50 0 JGAALO COc1cccc(OC)c1C[N@H+]1CCc2c(C(=O)N(C)Cc3ccsc3)c(OC)cc(=O)n2CC1 ZINC000023129185 556018538 /nfs/dbraw/zinc/01/85/38/556018538.db2.gz OBGVHCLLZQSKTG-UHFFFAOYSA-N 1 2 497.617 3.266 50 0 JGAALO COc1cccc(OC)c1C[N@@H+]1CCc2c(C(=O)N(C)Cc3ccsc3)c(OC)cc(=O)n2CC1 ZINC000023129185 556018541 /nfs/dbraw/zinc/01/85/41/556018541.db2.gz OBGVHCLLZQSKTG-UHFFFAOYSA-N 1 2 497.617 3.266 50 0 JGAALO Cc1nc2ccccn2c1C[NH+]1CCN(C(=O)COc2ccc(C)cc2Br)CC1 ZINC000012547803 556024703 /nfs/dbraw/zinc/02/47/03/556024703.db2.gz YKLONXQONBKAPE-UHFFFAOYSA-N 1 2 457.372 3.437 50 0 JGAALO Cc1[nH+]c2ccccn2c1CN1CCN(C(=O)COc2ccc(C)cc2Br)CC1 ZINC000012547803 556024706 /nfs/dbraw/zinc/02/47/06/556024706.db2.gz YKLONXQONBKAPE-UHFFFAOYSA-N 1 2 457.372 3.437 50 0 JGAALO O=C([C@@H]1COc2ccccc2O1)N1CC[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000023242950 556033390 /nfs/dbraw/zinc/03/33/90/556033390.db2.gz VQBUYDBTMQJHRD-HOFKKMOUSA-N 1 2 474.557 3.078 50 0 JGAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[NH+]2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c1 ZINC000023247931 556034040 /nfs/dbraw/zinc/03/40/40/556034040.db2.gz OGEZYLDZCZXVDQ-DEOSSOPVSA-N 1 2 494.636 3.240 50 0 JGAALO Cn1c(-c2ccccc2Cl)nn(CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)c1=S ZINC000023256835 556035532 /nfs/dbraw/zinc/03/55/32/556035532.db2.gz JWTPLWYSCINKMH-UHFFFAOYSA-N 1 2 463.051 3.249 50 0 JGAALO C[C@H](C(=O)N(C)C1CCCCC1)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000023261831 556036981 /nfs/dbraw/zinc/03/69/81/556036981.db2.gz RJNBUTQYMYSSRM-QGZVFWFLSA-N 1 2 454.537 3.441 50 0 JGAALO COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2[nH+]ccn2C)cc1 ZINC000012560155 556051711 /nfs/dbraw/zinc/05/17/11/556051711.db2.gz VOMANWPVUJKJDL-XMMPIXPASA-N 1 2 496.633 3.352 50 0 JGAALO Cc1ccc2sc(N3CC[NH+](CCNC(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1C ZINC000015882463 556056612 /nfs/dbraw/zinc/05/66/12/556056612.db2.gz CSCZUGCUMXSECQ-UHFFFAOYSA-N 1 2 452.580 3.236 50 0 JGAALO O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023441453 556060353 /nfs/dbraw/zinc/06/03/53/556060353.db2.gz VWVPGGNPEYAKKM-UHFFFAOYSA-N 1 2 459.587 3.348 50 0 JGAALO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023441772 556060629 /nfs/dbraw/zinc/06/06/29/556060629.db2.gz MBVLKZURFCCHCO-UHFFFAOYSA-N 1 2 499.652 3.450 50 0 JGAALO CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000015936426 556074175 /nfs/dbraw/zinc/07/41/75/556074175.db2.gz GXSBJHIWDAKKOV-QJOMJCCJSA-N 1 2 464.541 3.020 50 0 JGAALO CC(C)CCn1c2nnc(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000015943317 556078538 /nfs/dbraw/zinc/07/85/38/556078538.db2.gz JLIRJXRDTGSXRV-UHFFFAOYSA-N 1 2 493.637 3.218 50 0 JGAALO Cc1c(C(=O)OCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000023570418 556079226 /nfs/dbraw/zinc/07/92/26/556079226.db2.gz WTDKDPFCPGUSGF-OAQYLSRUSA-N 1 2 498.465 3.391 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)CC2)cc1C ZINC000012581493 556079393 /nfs/dbraw/zinc/07/93/93/556079393.db2.gz LTBQOZDVCBQZJF-HSZRJFAPSA-N 1 2 484.597 3.483 50 0 JGAALO O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023641896 556081605 /nfs/dbraw/zinc/08/16/05/556081605.db2.gz IEMKNQRDPGEWBJ-UHFFFAOYSA-N 1 2 491.613 3.275 50 0 JGAALO O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023844535 556091199 /nfs/dbraw/zinc/09/11/99/556091199.db2.gz JHSVXNHRRIDENI-ZSIUJALASA-N 1 2 459.637 3.006 50 0 JGAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000023872964 556095766 /nfs/dbraw/zinc/09/57/66/556095766.db2.gz SJUWSKJGEYFXJE-DEOSSOPVSA-N 1 2 471.623 3.055 50 0 JGAALO CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023873269 556096868 /nfs/dbraw/zinc/09/68/68/556096868.db2.gz LMMMLEIVJKINHW-RUZDIDTESA-N 1 2 485.650 3.443 50 0 JGAALO CCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1-c1ccccc1 ZINC000023907625 556099619 /nfs/dbraw/zinc/09/96/19/556099619.db2.gz SKNCHARVXTXFHO-UHFFFAOYSA-N 1 2 451.596 3.206 50 0 JGAALO Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCC[NH+]4CCOCC4)cc3)coc2c1C ZINC000023935433 556101769 /nfs/dbraw/zinc/10/17/69/556101769.db2.gz HWMHMADXKHCKAI-UHFFFAOYSA-N 1 2 485.606 3.231 50 0 JGAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(Cl)cc1Cl ZINC000015997230 556103546 /nfs/dbraw/zinc/10/35/46/556103546.db2.gz KLNDWVFAKPPOLR-CQSZACIVSA-N 1 2 456.395 3.421 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)cc1 ZINC000023967734 556107267 /nfs/dbraw/zinc/10/72/67/556107267.db2.gz UOTRGJYKQFQMFK-VWLOTQADSA-N 1 2 468.557 3.497 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000023967924 556107526 /nfs/dbraw/zinc/10/75/26/556107526.db2.gz AJUDDEQQDVYIIH-VWLOTQADSA-N 1 2 479.602 3.315 50 0 JGAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CC1 ZINC000023968086 556108258 /nfs/dbraw/zinc/10/82/58/556108258.db2.gz BPNQNGPUEQSJBK-KRWDZBQOSA-N 1 2 465.579 3.308 50 0 JGAALO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)C1 ZINC000024061053 556118335 /nfs/dbraw/zinc/11/83/35/556118335.db2.gz QWYJYJCPJFFLCM-QGZVFWFLSA-N 1 2 472.032 3.289 50 0 JGAALO CC(C)C[N@H+]1CCO[C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)C1 ZINC000024061053 556118339 /nfs/dbraw/zinc/11/83/39/556118339.db2.gz QWYJYJCPJFFLCM-QGZVFWFLSA-N 1 2 472.032 3.289 50 0 JGAALO COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024379098 556130293 /nfs/dbraw/zinc/13/02/93/556130293.db2.gz UWZKJUOVEGQXRX-UHFFFAOYSA-N 1 2 499.567 3.254 50 0 JGAALO COc1ccc(OCC[NH+]2CCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 ZINC000024528248 556134627 /nfs/dbraw/zinc/13/46/27/556134627.db2.gz AUVFXPSLLPRIJU-OAQYLSRUSA-N 1 2 475.998 3.375 50 0 JGAALO Cc1cc(=O)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000024573273 556136147 /nfs/dbraw/zinc/13/61/47/556136147.db2.gz FMOBBWNKSHTDSE-UHFFFAOYSA-N 1 2 498.505 3.453 50 0 JGAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000024573287 556136454 /nfs/dbraw/zinc/13/64/54/556136454.db2.gz CZTOBTMJKVIZPQ-FYYLOGMGSA-N 1 2 455.986 3.382 50 0 JGAALO CCOC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3cccc(Br)c3)CC2)nc1 ZINC000012919151 556138257 /nfs/dbraw/zinc/13/82/57/556138257.db2.gz HSAPZQHSOCASFF-HNNXBMFYSA-N 1 2 461.360 3.170 50 0 JGAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1csc(-c2ccsc2)n1 ZINC000024602267 556138613 /nfs/dbraw/zinc/13/86/13/556138613.db2.gz BBEMHMGZRNNTGR-UHFFFAOYSA-N 1 2 492.648 3.125 50 0 JGAALO O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000024606358 556138846 /nfs/dbraw/zinc/13/88/46/556138846.db2.gz CZKIPSFJSJLCCV-XBXARRHUSA-N 1 2 459.637 3.006 50 0 JGAALO CCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(CCOC)C1=O ZINC000016571210 556144008 /nfs/dbraw/zinc/14/40/08/556144008.db2.gz WAJLKKSXKMWKOK-UHFFFAOYSA-O 1 2 481.960 3.082 50 0 JGAALO 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ZINC000056952605 569593224 /nfs/dbraw/zinc/59/32/24/569593224.db2.gz DHZGBYSTJUENDW-UHFFFAOYSA-N 1 2 499.402 3.101 50 0 JGAALO CCCCCn1c(N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952437 569593319 /nfs/dbraw/zinc/59/33/19/569593319.db2.gz FUYRXYWWOLAAOR-UHFFFAOYSA-N 1 2 479.412 3.243 50 0 JGAALO Cc1ccc(C)c(Cn2c(N3CC[NH+](Cc4cccc(Cl)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952690 569593375 /nfs/dbraw/zinc/59/33/75/569593375.db2.gz WQIIJAHQBGRRTB-UHFFFAOYSA-N 1 2 493.011 3.064 50 0 JGAALO CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C[NH+]3CCN(c4ccccc4)CC3)c21 ZINC000057063925 569594191 /nfs/dbraw/zinc/59/41/91/569594191.db2.gz UQIXTIVUVAPNJG-UHFFFAOYSA-N 1 2 464.566 3.433 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000057414427 569599642 /nfs/dbraw/zinc/59/96/42/569599642.db2.gz IGGQTEUEHHZWPQ-HSZRJFAPSA-N 1 2 452.530 3.127 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414761 569600174 /nfs/dbraw/zinc/60/01/74/569600174.db2.gz PTFMTZQEABTCIU-RUZDIDTESA-N 1 2 478.593 3.305 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415542 569600814 /nfs/dbraw/zinc/60/08/14/569600814.db2.gz HEKRDTWKQWNWLW-RUZDIDTESA-N 1 2 478.593 3.387 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000057415546 569601025 /nfs/dbraw/zinc/60/10/25/569601025.db2.gz HEKRDTWKQWNWLW-VWLOTQADSA-N 1 2 478.593 3.387 50 0 JGAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000008728331 569601427 /nfs/dbraw/zinc/60/14/27/569601427.db2.gz FLGNSHMBHSVVNU-KRWDZBQOSA-N 1 2 465.579 3.389 50 0 JGAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)ccc1Cl ZINC000032970859 569603497 /nfs/dbraw/zinc/60/34/97/569603497.db2.gz VBIBFEWLMPTGOK-FQEVSTJZSA-N 1 2 480.030 3.001 50 0 JGAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)ccc1Cl ZINC000032970859 569603498 /nfs/dbraw/zinc/60/34/98/569603498.db2.gz VBIBFEWLMPTGOK-FQEVSTJZSA-N 1 2 480.030 3.001 50 0 JGAALO Cc1ccccc1NC(=O)c1nnc(CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)s1 ZINC000032995360 569610212 /nfs/dbraw/zinc/61/02/12/569610212.db2.gz IBKFZPYCRAUDTC-UHFFFAOYSA-N 1 2 450.568 3.165 50 0 JGAALO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1C[N@@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000062566767 569611190 /nfs/dbraw/zinc/61/11/90/569611190.db2.gz BJXIVSMOHNKXNX-VWLOTQADSA-N 1 2 482.584 3.283 50 0 JGAALO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1C[N@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000062566767 569611191 /nfs/dbraw/zinc/61/11/91/569611191.db2.gz BJXIVSMOHNKXNX-VWLOTQADSA-N 1 2 482.584 3.283 50 0 JGAALO COC(=O)c1ccc(C[N@@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000064066852 569616192 /nfs/dbraw/zinc/61/61/92/569616192.db2.gz OBJRWUAINOVDOE-RPBOFIJWSA-N 1 2 496.571 3.181 50 0 JGAALO COC(=O)c1ccc(C[N@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000064066852 569616193 /nfs/dbraw/zinc/61/61/93/569616193.db2.gz OBJRWUAINOVDOE-RPBOFIJWSA-N 1 2 496.571 3.181 50 0 JGAALO O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033011523 569617093 /nfs/dbraw/zinc/61/70/93/569617093.db2.gz UAJPZMQVONFZOI-UHFFFAOYSA-N 1 2 474.999 3.280 50 0 JGAALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](CC(=O)N4CCCC4)CC3)nn21 ZINC000064452004 569617663 /nfs/dbraw/zinc/61/76/63/569617663.db2.gz VQZKHAARLFGYGB-UHFFFAOYSA-N 1 2 467.643 3.413 50 0 JGAALO COc1cccc(C(=O)N2CCc3[nH+]c(N4CCN(c5ccccc5F)CC4)nc(N(C)C)c3C2)c1 ZINC000034678711 569642488 /nfs/dbraw/zinc/64/24/88/569642488.db2.gz PEKRXIISRIQBPE-UHFFFAOYSA-N 1 2 490.583 3.215 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)c1cccc(F)c1)CC2 ZINC000034678644 569642520 /nfs/dbraw/zinc/64/25/20/569642520.db2.gz KJCRAPOGCDPFLY-UHFFFAOYSA-N 1 2 478.547 3.346 50 0 JGAALO Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CC(C)C)C(=O)c2ccc(F)cc2)C1 ZINC000034691488 569645842 /nfs/dbraw/zinc/64/58/42/569645842.db2.gz UCQJCSFYTSJELE-ZEQRLZLVSA-N 1 2 458.574 3.373 50 0 JGAALO Cc1ccccc1OC[C@@H](O)C[N@H+]1CCO[C@H](CN(CC(C)C)C(=O)c2ccc(F)cc2)C1 ZINC000034691488 569645843 /nfs/dbraw/zinc/64/58/43/569645843.db2.gz UCQJCSFYTSJELE-ZEQRLZLVSA-N 1 2 458.574 3.373 50 0 JGAALO COc1cccc(-c2ccnc3c(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cnn32)c1 ZINC000034786536 569659419 /nfs/dbraw/zinc/65/94/19/569659419.db2.gz YRVBYWSZWVNIQZ-UHFFFAOYSA-N 1 2 471.517 3.092 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 ZINC000065130954 569667417 /nfs/dbraw/zinc/66/74/17/569667417.db2.gz HEDFGMLYWLXVCW-UHFFFAOYSA-N 1 2 496.999 3.117 50 0 JGAALO O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](c1ccccc1)[N@@H+]1CCc2ccccc2C1 ZINC000034863229 569667939 /nfs/dbraw/zinc/66/79/39/569667939.db2.gz ZQTFPVDSMJLEJW-AREMUKBSSA-N 1 2 491.613 3.446 50 0 JGAALO O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](c1ccccc1)[N@H+]1CCc2ccccc2C1 ZINC000034863229 569667940 /nfs/dbraw/zinc/66/79/40/569667940.db2.gz ZQTFPVDSMJLEJW-AREMUKBSSA-N 1 2 491.613 3.446 50 0 JGAALO Cc1nn(-c2ccc(-c3ccc(C)cc3)nn2)c(C)c1S(=O)(=O)N1CC[NH+](CC(C)C)CC1 ZINC000065138141 569668801 /nfs/dbraw/zinc/66/88/01/569668801.db2.gz ZJJQHEQDVXYKPS-UHFFFAOYSA-N 1 2 468.627 3.217 50 0 JGAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc[nH+]1 ZINC000065274231 569670139 /nfs/dbraw/zinc/67/01/39/569670139.db2.gz KUSHEVVUYIVAPH-UHFFFAOYSA-N 1 2 460.623 3.374 50 0 JGAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)[nH+]cn1 ZINC000065274231 569670140 /nfs/dbraw/zinc/67/01/40/569670140.db2.gz KUSHEVVUYIVAPH-UHFFFAOYSA-N 1 2 460.623 3.374 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287510 569684459 /nfs/dbraw/zinc/68/44/59/569684459.db2.gz ZEOAULBVVOBMTC-RUZDIDTESA-N 1 2 478.593 3.305 50 0 JGAALO COc1cccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)c1OC ZINC000067291594 569685932 /nfs/dbraw/zinc/68/59/32/569685932.db2.gz PHQYSMZNZQORAY-UHFFFAOYSA-N 1 2 498.580 3.305 50 0 JGAALO COc1cccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)c1OC ZINC000067291594 569685933 /nfs/dbraw/zinc/68/59/33/569685933.db2.gz PHQYSMZNZQORAY-UHFFFAOYSA-N 1 2 498.580 3.305 50 0 JGAALO COc1cccc(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 ZINC000067317547 569686745 /nfs/dbraw/zinc/68/67/45/569686745.db2.gz GNLALEZHFFVYLJ-UHFFFAOYSA-N 1 2 464.444 3.306 50 0 JGAALO CCCCc1[nH]c2ccc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)cc2[nH+]1 ZINC000068769597 569692179 /nfs/dbraw/zinc/69/21/79/569692179.db2.gz GYPOJAKNDLICHY-UHFFFAOYSA-N 1 2 486.594 3.116 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)OCc3ccccc3)co1)CC2 ZINC000070666536 569695618 /nfs/dbraw/zinc/69/56/18/569695618.db2.gz SRLYBBVDCZCUGG-UHFFFAOYSA-N 1 2 465.502 3.338 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)OCc3ccccc3)co1)CC2 ZINC000070666536 569695619 /nfs/dbraw/zinc/69/56/19/569695619.db2.gz SRLYBBVDCZCUGG-UHFFFAOYSA-N 1 2 465.502 3.338 50 0 biogenic JGAALO CC[C@H](C[NH+]1CCOCC1)NC(=O)c1c2c(cn(-c3ccc(C)cc3)c1=O)C(=O)CC(C)(C)C2 ZINC000035562114 569704646 /nfs/dbraw/zinc/70/46/46/569704646.db2.gz WWEOJGYPDRGCIJ-LJQANCHMSA-N 1 2 465.594 3.142 50 0 JGAALO CCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C[C@@H]2CCCO2)C1=O ZINC000035712753 569708121 /nfs/dbraw/zinc/70/81/21/569708121.db2.gz IZBYLOXMBLGEGC-IBGZPJMESA-O 1 2 493.971 3.306 50 0 JGAALO O=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000089807988 569719985 /nfs/dbraw/zinc/71/99/85/569719985.db2.gz VJZWDYNQJWYBMA-UHFFFAOYSA-N 1 2 484.647 3.429 50 0 JGAALO O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095479963 569724571 /nfs/dbraw/zinc/72/45/71/569724571.db2.gz HELQKVVVNVFZML-SNXGKTBFSA-N 1 2 450.974 3.358 50 0 JGAALO Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000095482546 569725053 /nfs/dbraw/zinc/72/50/53/569725053.db2.gz MKSAXPMCHFPRRI-KRWDZBQOSA-N 1 2 450.004 3.384 50 0 JGAALO Cn1ncc(Oc2ccc(Cl)cc2)c(Nc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)c1=O ZINC000095537448 569726029 /nfs/dbraw/zinc/72/60/29/569726029.db2.gz FNFNOQQHGOXJMP-UHFFFAOYSA-N 1 2 483.956 3.032 50 0 JGAALO C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000095946964 569731067 /nfs/dbraw/zinc/73/10/67/569731067.db2.gz QEJHSAQLWOIGSE-OAHLLOKOSA-N 1 2 477.030 3.013 50 0 JGAALO COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CC[NH+](C)CC3)cc2s1 ZINC000096601940 569742516 /nfs/dbraw/zinc/74/25/16/569742516.db2.gz SBMQLXRYTBLLAS-UHFFFAOYSA-N 1 2 484.603 3.201 50 0 JGAALO Cc1ccc(-c2noc(CN3CC[NH+]([C@@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 ZINC000096941306 569743935 /nfs/dbraw/zinc/74/39/35/569743935.db2.gz VQZWOUJQEGXNLO-IBGZPJMESA-N 1 2 451.546 3.349 50 0 JGAALO Cc1ccc(-c2noc(CN3CC[NH+]([C@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 ZINC000096941307 569744039 /nfs/dbraw/zinc/74/40/39/569744039.db2.gz VQZWOUJQEGXNLO-LJQANCHMSA-N 1 2 451.546 3.349 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000035991453 569744483 /nfs/dbraw/zinc/74/44/83/569744483.db2.gz OBUBUBDRQZNBRF-JOCHJYFZSA-N 1 2 457.571 3.174 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@H]1c1ccccc1C(F)(F)F ZINC000035991728 569744627 /nfs/dbraw/zinc/74/46/27/569744627.db2.gz WSKNELVWDAUPNA-FQEVSTJZSA-N 1 2 497.514 3.494 50 0 JGAALO COc1ccc(-c2noc(CN3CC[NH+]([C@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 ZINC000097550224 569745418 /nfs/dbraw/zinc/74/54/18/569745418.db2.gz GBBJEKXGILQCOG-GOSISDBHSA-N 1 2 467.545 3.049 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003308 569746562 /nfs/dbraw/zinc/74/65/62/569746562.db2.gz JRKHREPVVILVQT-JOCHJYFZSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003308 569746563 /nfs/dbraw/zinc/74/65/63/569746563.db2.gz JRKHREPVVILVQT-JOCHJYFZSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccc(C)cc1 ZINC000036013986 569748863 /nfs/dbraw/zinc/74/88/63/569748863.db2.gz UXIYVXZIDPGEHN-QHCPKHFHSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccc(C)cc1 ZINC000036013986 569748864 /nfs/dbraw/zinc/74/88/64/569748864.db2.gz UXIYVXZIDPGEHN-QHCPKHFHSA-N 1 2 485.629 3.024 50 0 JGAALO O=C1C[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N1Cc1cccc(C(F)(F)F)c1 ZINC000036025128 569750526 /nfs/dbraw/zinc/75/05/26/569750526.db2.gz RVZZQTVSFVPKQF-UHFFFAOYSA-N 1 2 487.931 3.472 50 0 JGAALO CCCN(C)c1nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)nc(C)c1C ZINC000036029249 569751280 /nfs/dbraw/zinc/75/12/80/569751280.db2.gz QCGAKSLPMYAQNZ-UHFFFAOYSA-N 1 2 457.644 3.294 50 0 JGAALO COCCCN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2 ZINC000036038425 569752325 /nfs/dbraw/zinc/75/23/25/569752325.db2.gz WUNIGJJIGHADQD-QGZVFWFLSA-N 1 2 492.469 3.357 50 0 JGAALO O=C(NC[C@@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036253709 569758648 /nfs/dbraw/zinc/75/86/48/569758648.db2.gz IYSLGOXQCSPFSH-LEWJYISDSA-N 1 2 467.532 3.317 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)c2)CC1 ZINC000036280439 569759076 /nfs/dbraw/zinc/75/90/76/569759076.db2.gz FICOZHGWWMMKNC-UHFFFAOYSA-N 1 2 481.603 3.251 50 0 JGAALO COc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccc4c(c3)OCO4)C3CCCC3)CC2)c1 ZINC000036311950 569759866 /nfs/dbraw/zinc/75/98/66/569759866.db2.gz LDKHTHQHIIVNIA-DEOSSOPVSA-N 1 2 465.550 3.379 50 0 JGAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)n3nc(NCc4ccc(C(C)C)cc4)[nH]c3n2)CC1 ZINC000101796837 569805202 /nfs/dbraw/zinc/80/52/02/569805202.db2.gz JDQZPALFWZIYQP-UHFFFAOYSA-N 1 2 487.608 3.484 50 0 JGAALO Cc1cccc(N2CC[NH+](CCNC(=O)CSc3nncn3-c3ccc(C)c(C)c3)CC2)c1 ZINC000040087031 569815854 /nfs/dbraw/zinc/81/58/54/569815854.db2.gz WLEMWHMUCQFZDG-UHFFFAOYSA-N 1 2 464.639 3.223 50 0 JGAALO O=S(=O)(c1ccc(F)c(F)c1)N1CC[NH+](CCOc2cccc(Br)c2)CC1 ZINC000040161509 569822693 /nfs/dbraw/zinc/82/26/93/569822693.db2.gz YWGQVJZWJQFKMW-UHFFFAOYSA-N 1 2 461.328 3.113 50 0 JGAALO COc1c2c(c(S(=O)(=O)NCCc3c[nH]c4ccc(Cl)cc34)c3c1C[N@H+](C)CC3)OCO2 ZINC000040313058 569823933 /nfs/dbraw/zinc/82/39/33/569823933.db2.gz WCENDYVLODGXQS-UHFFFAOYSA-N 1 2 477.970 3.068 50 0 biogenic JGAALO COc1c2c(c(S(=O)(=O)NCCc3c[nH]c4ccc(Cl)cc34)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040313058 569823934 /nfs/dbraw/zinc/82/39/34/569823934.db2.gz WCENDYVLODGXQS-UHFFFAOYSA-N 1 2 477.970 3.068 50 0 biogenic JGAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)N[C@@H](c3cccs3)c3ccccc3)CC2)C1 ZINC000103289782 569834311 /nfs/dbraw/zinc/83/43/11/569834311.db2.gz TWNFURXVNWBYJD-YZIHRLCOSA-N 1 2 468.667 3.076 50 0 JGAALO C[C@H](NC(=O)C[N@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1Cl ZINC000048289874 569845547 /nfs/dbraw/zinc/84/55/47/569845547.db2.gz ASNULUGNVXLEMT-HNNXBMFYSA-N 1 2 487.428 3.182 50 0 JGAALO C[C@H](NC(=O)C[N@@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1Cl ZINC000048289874 569845548 /nfs/dbraw/zinc/84/55/48/569845548.db2.gz ASNULUGNVXLEMT-HNNXBMFYSA-N 1 2 487.428 3.182 50 0 JGAALO Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CC(C)C)C(=O)c2ccc(F)cc2)C1 ZINC000105038203 569851424 /nfs/dbraw/zinc/85/14/24/569851424.db2.gz UCQJCSFYTSJELE-BJKOFHAPSA-N 1 2 458.574 3.373 50 0 JGAALO Cc1ccccc1OC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CC(C)C)C(=O)c2ccc(F)cc2)C1 ZINC000105038203 569851425 /nfs/dbraw/zinc/85/14/25/569851425.db2.gz UCQJCSFYTSJELE-BJKOFHAPSA-N 1 2 458.574 3.373 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318405 569851744 /nfs/dbraw/zinc/85/17/44/569851744.db2.gz FGSREGUNSVOCKZ-JOCHJYFZSA-N 1 2 454.958 3.252 50 0 JGAALO C[C@H](C[NH+]1CCN(C(=O)[C@H](C)n2cnc3ccccc32)CC1)OC(=O)[C@H](C)n1cnc2ccccc21 ZINC000106802910 569855823 /nfs/dbraw/zinc/85/58/23/569855823.db2.gz BUXWLKOGUWFXNN-HKBOAZHASA-N 1 2 488.592 3.284 50 0 JGAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COCc1ccccc1 ZINC000169679038 569869427 /nfs/dbraw/zinc/86/94/27/569869427.db2.gz MIRLBDMCEDTWOE-PKOBYXMFSA-N 1 2 471.623 3.136 50 0 JGAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COCc1ccccc1 ZINC000169679038 569869428 /nfs/dbraw/zinc/86/94/28/569869428.db2.gz MIRLBDMCEDTWOE-PKOBYXMFSA-N 1 2 471.623 3.136 50 0 JGAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000226930574 570039360 /nfs/dbraw/zinc/03/93/60/570039360.db2.gz UCJPHJFDZLXZOD-KCXPTXFHSA-N 1 2 470.298 3.019 50 0 JGAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000226930574 570039361 /nfs/dbraw/zinc/03/93/61/570039361.db2.gz UCJPHJFDZLXZOD-KCXPTXFHSA-N 1 2 470.298 3.019 50 0 JGAALO C[C@@H]1CCCC[N@@H+]1CCCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000229722501 570041177 /nfs/dbraw/zinc/04/11/77/570041177.db2.gz XSVNMCMUTASMJT-KNQAVFIVSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@@H]1CCCC[N@H+]1CCCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000229722501 570041178 /nfs/dbraw/zinc/04/11/78/570041178.db2.gz XSVNMCMUTASMJT-KNQAVFIVSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@@H]1CCCC[N@@H+]1CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000229722501 570041179 /nfs/dbraw/zinc/04/11/79/570041179.db2.gz XSVNMCMUTASMJT-KNQAVFIVSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@@H]1CCCC[N@H+]1CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000229722501 570041180 /nfs/dbraw/zinc/04/11/80/570041180.db2.gz XSVNMCMUTASMJT-KNQAVFIVSA-N 1 2 499.681 3.493 50 0 JGAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCc1ccccc1Cl ZINC000244998762 570054591 /nfs/dbraw/zinc/05/45/91/570054591.db2.gz KSMXXIOAZMXFAS-UHFFFAOYSA-N 1 2 490.991 3.023 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1cccs1 ZINC000245245312 570058860 /nfs/dbraw/zinc/05/88/60/570058860.db2.gz DLVLFKNZPJXRQS-JTSKRJEESA-N 1 2 454.596 3.438 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1cccs1 ZINC000245245312 570058862 /nfs/dbraw/zinc/05/88/62/570058862.db2.gz DLVLFKNZPJXRQS-JTSKRJEESA-N 1 2 454.596 3.438 50 0 JGAALO CC[N@H+](CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1ccccc1 ZINC000245343416 570067237 /nfs/dbraw/zinc/06/72/37/570067237.db2.gz OCVWQWGXGZLVMR-LEWJYISDSA-N 1 2 472.636 3.013 50 0 JGAALO CC[N@@H+](CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1ccccc1 ZINC000245343416 570067238 /nfs/dbraw/zinc/06/72/38/570067238.db2.gz OCVWQWGXGZLVMR-LEWJYISDSA-N 1 2 472.636 3.013 50 0 JGAALO CC[N@H+](CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1cccc(C)c1 ZINC000245343524 570067376 /nfs/dbraw/zinc/06/73/76/570067376.db2.gz QXENWETXPURUAR-FCHUYYIVSA-N 1 2 486.663 3.322 50 0 JGAALO CC[N@@H+](CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1cccc(C)c1 ZINC000245343524 570067377 /nfs/dbraw/zinc/06/73/77/570067377.db2.gz QXENWETXPURUAR-FCHUYYIVSA-N 1 2 486.663 3.322 50 0 JGAALO COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4CCC[N@@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)c1 ZINC000248148326 570075553 /nfs/dbraw/zinc/07/55/53/570075553.db2.gz ULJJPJQUJPEHNW-LRGNLBRXSA-N 1 2 454.910 3.192 50 0 JGAALO COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4CCC[N@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)c1 ZINC000248148326 570075554 /nfs/dbraw/zinc/07/55/54/570075554.db2.gz ULJJPJQUJPEHNW-LRGNLBRXSA-N 1 2 454.910 3.192 50 0 JGAALO O=C(NC[C@@H]1CCN(CC(F)(F)F)C1)c1cc(S(=O)(=O)C2CCCC2)ccc1-n1cc[nH+]c1 ZINC000252509702 570082567 /nfs/dbraw/zinc/08/25/67/570082567.db2.gz YTOURRZIEFFWFT-INIZCTEOSA-N 1 2 484.544 3.203 50 0 JGAALO COC(=O)C[C@@H](c1cccc(O)c1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585707 570171248 /nfs/dbraw/zinc/17/12/48/570171248.db2.gz LNRIHPIAZYATQD-NRFANRHFSA-N 1 2 495.528 3.322 50 0 JGAALO COC(=O)C[C@@H](c1cccc(O)c1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585707 570171249 /nfs/dbraw/zinc/17/12/49/570171249.db2.gz LNRIHPIAZYATQD-NRFANRHFSA-N 1 2 495.528 3.322 50 0 JGAALO O=C(Nc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1 ZINC000263615270 570172647 /nfs/dbraw/zinc/17/26/47/570172647.db2.gz BNKZENHZWSWTHC-QHCPKHFHSA-N 1 2 450.518 3.475 50 0 JGAALO O=C(NCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263616504 570172999 /nfs/dbraw/zinc/17/29/99/570172999.db2.gz JBJAMFKLGFDYTF-DEOSSOPVSA-N 1 2 464.545 3.153 50 0 JGAALO O=C(NCCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1 ZINC000263616426 570173048 /nfs/dbraw/zinc/17/30/48/570173048.db2.gz IPIKLYZZMUSZLR-VWLOTQADSA-N 1 2 478.572 3.195 50 0 JGAALO O=C(NCCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2cccc(F)c2)C3)CC1 ZINC000263616397 570173082 /nfs/dbraw/zinc/17/30/82/570173082.db2.gz ILDQPKFBHLAKMK-VWLOTQADSA-N 1 2 478.572 3.195 50 0 JGAALO CN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3ccncc3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000299769936 570175600 /nfs/dbraw/zinc/17/56/00/570175600.db2.gz NFXGBVHAEQOGNK-LJAQVGFWSA-N 1 2 482.584 3.110 50 0 JGAALO COc1ccc(C(=O)NCc2cn3ccccc3[nH+]2)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000003265698 194256404 /nfs/dbraw/zinc/25/64/04/194256404.db2.gz SNWUVILTQXUJEY-UHFFFAOYSA-N 1 2 476.558 3.414 50 0 JGAALO C[C@@H](c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376330 194307796 /nfs/dbraw/zinc/30/77/96/194307796.db2.gz NYYVJZJKJYULNU-ZDUSSCGKSA-N 1 2 462.963 3.254 50 0 JGAALO C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cccc(Cl)c4)cn1c32 ZINC000003426263 194320141 /nfs/dbraw/zinc/32/01/41/194320141.db2.gz NMZKWWRUVIHJFC-HNNXBMFYSA-N 1 2 484.959 3.429 50 0 JGAALO COc1ccc([C@@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C)cc1OC ZINC000003661144 194355320 /nfs/dbraw/zinc/35/53/20/194355320.db2.gz FIKSPQXGJXYOLK-CLJLJLNGSA-N 1 2 486.572 3.358 50 0 JGAALO COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000003766856 194360386 /nfs/dbraw/zinc/36/03/86/194360386.db2.gz KZYDICHBFPSHFW-XSFVSMFZSA-N 1 2 452.486 3.017 50 0 JGAALO COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H]1c1ccc(F)cc1 ZINC000004034381 194370715 /nfs/dbraw/zinc/37/07/15/194370715.db2.gz IOKDZNOYDVMDRK-CLJLJLNGSA-N 1 2 488.563 3.497 50 0 JGAALO CC(C)c1ccc(S(=O)(=O)c2nnn3c4ccsc4c(N4CC[NH+](C)CC4)nc23)cc1 ZINC000008589372 194458531 /nfs/dbraw/zinc/45/85/31/194458531.db2.gz XXCDXBDZFHMZPB-UHFFFAOYSA-N 1 2 456.597 3.047 50 0 JGAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000009873400 195007319 /nfs/dbraw/zinc/00/73/19/195007319.db2.gz KHHKDSSWXCEIJN-LBPRGKRZSA-N 1 2 465.373 3.300 50 0 JGAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000009873400 195007322 /nfs/dbraw/zinc/00/73/22/195007322.db2.gz KHHKDSSWXCEIJN-LBPRGKRZSA-N 1 2 465.373 3.300 50 0 JGAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccsc3)CC2)C1=O ZINC000012600494 195045749 /nfs/dbraw/zinc/04/57/49/195045749.db2.gz JCJAIUGJNZONAZ-VWLOTQADSA-N 1 2 462.575 3.013 50 0 JGAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000012621983 195057344 /nfs/dbraw/zinc/05/73/44/195057344.db2.gz GMZWLWBKTZFXAM-VWLOTQADSA-N 1 2 477.590 3.364 50 0 JGAALO C[C@@H](c1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012594922 195043193 /nfs/dbraw/zinc/04/31/93/195043193.db2.gz ZOCNIKYZVIQGCN-MAUKXSAKSA-N 1 2 471.558 3.077 50 0 JGAALO C[C@@H]1C[NH+](CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C[C@@H](C)O1 ZINC000012631487 195063768 /nfs/dbraw/zinc/06/37/68/195063768.db2.gz URPRHBYNRBABFW-HZPDHXFCSA-N 1 2 496.427 3.089 50 0 JGAALO C[C@@H]1C[N@@H+](CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C[C@H](C)O1 ZINC000012631492 195063842 /nfs/dbraw/zinc/06/38/42/195063842.db2.gz URPRHBYNRBABFW-IYBDPMFKSA-N 1 2 496.427 3.089 50 0 JGAALO C[C@@H]1C[N@H+](CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C[C@H](C)O1 ZINC000012631492 195063844 /nfs/dbraw/zinc/06/38/44/195063844.db2.gz URPRHBYNRBABFW-IYBDPMFKSA-N 1 2 496.427 3.089 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N[C@H](C)c3ccccc3Cl)CC2)cc1 ZINC000012751125 195105782 /nfs/dbraw/zinc/10/57/82/195105782.db2.gz FLUPKNLBPUSLOV-GOSISDBHSA-N 1 2 450.004 3.222 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N[C@H](C)c3ccccc3Cl)CC2)cc1 ZINC000012751125 195105784 /nfs/dbraw/zinc/10/57/84/195105784.db2.gz FLUPKNLBPUSLOV-GOSISDBHSA-N 1 2 450.004 3.222 50 0 JGAALO CCCCc1noc(COC(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)n1 ZINC000012775443 195120419 /nfs/dbraw/zinc/12/04/19/195120419.db2.gz NQZRMLJWRNZMIR-UHFFFAOYSA-N 1 2 498.605 3.276 50 0 JGAALO Cc1cc(N2CCN(CC(=O)Nc3ccccc3I)CC2)nc(C(C)C)[nH+]1 ZINC000012787077 195128976 /nfs/dbraw/zinc/12/89/76/195128976.db2.gz XTYMNSNGPODSAH-UHFFFAOYSA-N 1 2 479.366 3.274 50 0 JGAALO O=C(C[NH+]1CCC(C(=O)N2CCCC2)CC1)Nc1ccc(Br)cc1Br ZINC000012793513 195134055 /nfs/dbraw/zinc/13/40/55/195134055.db2.gz HVIRMNSMFLNZPU-UHFFFAOYSA-N 1 2 473.209 3.485 50 0 JGAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012815953 195146898 /nfs/dbraw/zinc/14/68/98/195146898.db2.gz HYNSJTKWFQOLDQ-UHFFFAOYSA-N 1 2 488.495 3.345 50 0 JGAALO CC(=O)N1CCC(N(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(C)c(Cl)c2)CC1 ZINC000020728893 195208803 /nfs/dbraw/zinc/20/88/03/195208803.db2.gz KNUNCXNTURGRED-UHFFFAOYSA-N 1 2 453.052 3.380 50 0 JGAALO COc1ccc(-n2nc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1 ZINC000020804760 195228366 /nfs/dbraw/zinc/22/83/66/195228366.db2.gz QQXLGOGGQBXYCG-UHFFFAOYSA-N 1 2 498.539 3.081 50 0 JGAALO CCOc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000020756595 195215920 /nfs/dbraw/zinc/21/59/20/195215920.db2.gz BXHGQLZTWMJVST-LJQANCHMSA-N 1 2 483.546 3.314 50 0 biogenic JGAALO CCOc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000020756595 195215923 /nfs/dbraw/zinc/21/59/23/195215923.db2.gz BXHGQLZTWMJVST-LJQANCHMSA-N 1 2 483.546 3.314 50 0 biogenic JGAALO O=C(c1cnc2scc(-c3ccccc3)n2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020767812 195223209 /nfs/dbraw/zinc/22/32/09/195223209.db2.gz PNVMOEOSOMQTER-UHFFFAOYSA-N 1 2 474.542 3.110 50 0 JGAALO O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020898505 195240442 /nfs/dbraw/zinc/24/04/42/195240442.db2.gz NCXQFXGAFFDPNY-KPKJPENVSA-N 1 2 467.635 3.086 50 0 JGAALO Cn1cc(-c2cc3n(n2)CCCN3C(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccc21 ZINC000020944514 195256325 /nfs/dbraw/zinc/25/63/25/195256325.db2.gz DOZVJEJBMIKPBU-UHFFFAOYSA-N 1 2 497.603 3.303 50 0 JGAALO CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)on1 ZINC000020986633 195260872 /nfs/dbraw/zinc/26/08/72/195260872.db2.gz ICTLHCOHIKWETC-UHFFFAOYSA-N 1 2 485.562 3.033 50 0 JGAALO NC(=O)C1CCN(C(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 ZINC000021162427 195287830 /nfs/dbraw/zinc/28/78/30/195287830.db2.gz DLDZTFSHRUFVRC-UHFFFAOYSA-N 1 2 463.557 3.164 50 0 JGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)[C@@H]4CC(=O)N(C5CCCCCC5)C4)CC3)c2c1 ZINC000021173220 195289528 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SXFNTMWVTQPXKX-VWLOTQADSA-N 1 2 457.578 3.317 50 0 JGAALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c(C)c1 ZINC000058136905 195366359 /nfs/dbraw/zinc/36/63/59/195366359.db2.gz WXQQXBAPPCETOK-VWLOTQADSA-N 1 2 475.568 3.456 50 0 JGAALO Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058136888 195366405 /nfs/dbraw/zinc/36/64/05/195366405.db2.gz WVVOELQQCKHNHB-XMMPIXPASA-N 1 2 461.541 3.147 50 0 JGAALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1C ZINC000058136901 195366462 /nfs/dbraw/zinc/36/64/62/195366462.db2.gz CXFUDSARZVYTGM-RUZDIDTESA-N 1 2 475.568 3.456 50 0 JGAALO CC[N@H+](CC(=O)Nc1cc(Cl)ccc1C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000021579766 195317121 /nfs/dbraw/zinc/31/71/21/195317121.db2.gz CKYIWLYEJLWKMU-UHFFFAOYSA-N 1 2 466.003 3.130 50 0 JGAALO CC[N@@H+](CC(=O)Nc1cc(Cl)ccc1C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000021579766 195317124 /nfs/dbraw/zinc/31/71/24/195317124.db2.gz CKYIWLYEJLWKMU-UHFFFAOYSA-N 1 2 466.003 3.130 50 0 JGAALO CCOC(=O)C1CC[NH+](Cc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)CC1 ZINC000021642108 195319085 /nfs/dbraw/zinc/31/90/85/195319085.db2.gz FLNNCZXXMGRDDI-UHFFFAOYSA-N 1 2 462.616 3.006 50 0 JGAALO CCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)Cc3ccc(F)cc3)ccc21 ZINC000095545946 129907937 /nfs/dbraw/zinc/90/79/37/129907937.db2.gz OLAGWJHISMSRBZ-UHFFFAOYSA-N 1 2 452.530 3.044 50 0 JGAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000096316608 130059106 /nfs/dbraw/zinc/05/91/06/130059106.db2.gz GHMLUJWWEFSBBI-SFHVURJKSA-N 1 2 462.333 3.172 50 0 JGAALO CC(C)CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1=O ZINC000012328620 519742501 /nfs/dbraw/zinc/74/25/01/519742501.db2.gz YMPKSEUZHNAIEU-UHFFFAOYSA-N 1 2 465.598 3.097 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@H](C)C2)NC(=O)N[C@H]1c1cccs1 ZINC000036163040 520516864 /nfs/dbraw/zinc/51/68/64/520516864.db2.gz DLVLFKNZPJXRQS-VGSWGCGISA-N 1 2 454.596 3.438 50 0 JGAALO 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3.274 50 0 JGAALO COc1cn(CC(=O)NCc2ccccc2Cl)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000022698700 524888352 /nfs/dbraw/zinc/88/83/52/524888352.db2.gz UDAGPQCMVULXJO-UHFFFAOYSA-N 1 2 480.996 3.149 50 0 JGAALO Cc1ccc(NC(=O)Cc2nc(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)cs2)cc1 ZINC000022788262 525097991 /nfs/dbraw/zinc/09/79/91/525097991.db2.gz ANQALEFJBAENBC-UHFFFAOYSA-N 1 2 469.655 3.153 50 0 JGAALO C[C@H](NC(=O)c1nn(CCO)c2c1C[N@H+](Cc1cccn1-c1cccnc1)CC2)c1ccccc1 ZINC000014755298 525272945 /nfs/dbraw/zinc/27/29/45/525272945.db2.gz AJOZBFDDSYAKSU-FQEVSTJZSA-N 1 2 470.577 3.110 50 0 JGAALO C[C@H](NC(=O)c1nn(CCO)c2c1C[N@@H+](Cc1cccn1-c1cccnc1)CC2)c1ccccc1 ZINC000014755298 525272953 /nfs/dbraw/zinc/27/29/53/525272953.db2.gz AJOZBFDDSYAKSU-FQEVSTJZSA-N 1 2 470.577 3.110 50 0 JGAALO Cc1ccn([C@@H](C(=O)c2ccccc2)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)c1 ZINC000019840736 525605106 /nfs/dbraw/zinc/60/51/06/525605106.db2.gz XLLXJKKQWNSUHS-MLYOZINFSA-N 1 2 455.558 3.438 50 0 JGAALO Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2ccccc2)cc1 ZINC000036387193 525967716 /nfs/dbraw/zinc/96/77/16/525967716.db2.gz JAPKGJSCHFLMFI-RUZDIDTESA-N 1 2 463.603 3.451 50 0 JGAALO Cc1cc(-c2csc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)c2)on1 ZINC000033290261 526051200 /nfs/dbraw/zinc/05/12/00/526051200.db2.gz JAMUTBDSCBNDSD-UHFFFAOYSA-N 1 2 464.588 3.341 50 0 JGAALO COc1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1 ZINC000023552954 526196169 /nfs/dbraw/zinc/19/61/69/526196169.db2.gz PPFLJGBYPGQHKC-GOSISDBHSA-N 1 2 482.606 3.247 50 0 JGAALO O=C(CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1)NCC[NH+]1CCOCC1 ZINC000033115979 526366203 /nfs/dbraw/zinc/36/62/03/526366203.db2.gz MDOPYIMSDFLVLB-UHFFFAOYSA-N 1 2 476.577 3.186 50 0 JGAALO O=C([C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000048990504 526469008 /nfs/dbraw/zinc/46/90/08/526469008.db2.gz POHDEULWMBJJPS-HSZRJFAPSA-N 1 2 485.588 3.433 50 0 JGAALO Cc1noc(C)c1CC(=O)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1 ZINC000020451439 526477746 /nfs/dbraw/zinc/47/77/46/526477746.db2.gz QMSIOLGGLWRIDY-UHFFFAOYSA-N 1 2 464.566 3.169 50 0 JGAALO O=C([C@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000048990498 526539183 /nfs/dbraw/zinc/53/91/83/526539183.db2.gz POHDEULWMBJJPS-QHCPKHFHSA-N 1 2 485.588 3.433 50 0 JGAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020512805 526673863 /nfs/dbraw/zinc/67/38/63/526673863.db2.gz KDYLSDYETPHRFW-UHFFFAOYSA-N 1 2 462.015 3.473 50 0 JGAALO O=C(CCn1nc(-c2cccc(Cl)c2)ccc1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000041251977 526689353 /nfs/dbraw/zinc/68/93/53/526689353.db2.gz MZENNFIULQBAOF-UHFFFAOYSA-N 1 2 480.952 3.027 50 0 JGAALO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1-n1cc[nH+]c1 ZINC000012520424 526699038 /nfs/dbraw/zinc/69/90/38/526699038.db2.gz SFZLBUNUVTVIHU-UHFFFAOYSA-N 1 2 495.992 3.428 50 0 JGAALO O=C(c1cccc(C[NH+]2CCN(c3nc(-c4ccccc4)ns3)CC2)c1)N1CCC(O)CC1 ZINC000019834738 526755482 /nfs/dbraw/zinc/75/54/82/526755482.db2.gz MXQNUEGNMIHJLT-UHFFFAOYSA-N 1 2 463.607 3.124 50 0 JGAALO O=C(c1cccc(Cl)c1F)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014989885 526760356 /nfs/dbraw/zinc/76/03/56/526760356.db2.gz LWPZPKSIEXFQBD-SFHVURJKSA-N 1 2 456.949 3.465 50 0 JGAALO O=C(CN1CC[NH+](CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Cl ZINC000022790794 526769197 /nfs/dbraw/zinc/76/91/97/526769197.db2.gz CFQZWPIXMZLGEM-JOCHJYFZSA-N 1 2 499.011 3.031 50 0 JGAALO Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033173856 526861090 /nfs/dbraw/zinc/86/10/90/526861090.db2.gz MXLALVRVKMNHJT-UHFFFAOYSA-N 1 2 457.503 3.371 50 0 JGAALO Cc1sc(-c2cc(C(F)(F)F)n[nH]2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033173856 526861098 /nfs/dbraw/zinc/86/10/98/526861098.db2.gz MXLALVRVKMNHJT-UHFFFAOYSA-N 1 2 457.503 3.371 50 0 JGAALO O=C1C[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000012469659 527019937 /nfs/dbraw/zinc/01/99/37/527019937.db2.gz LPAXFLYSCOCQBL-GOSISDBHSA-N 1 2 495.748 3.399 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc3c(c1)OCO3)CC2)Nc1cc(F)ccc1F ZINC000021810259 527056326 /nfs/dbraw/zinc/05/63/26/527056326.db2.gz SHGKSRXPWBJRMD-UHFFFAOYSA-N 1 2 486.500 3.478 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc3c(c1)OCO3)CC2)Nc1cc(F)ccc1F ZINC000021810259 527056330 /nfs/dbraw/zinc/05/63/30/527056330.db2.gz SHGKSRXPWBJRMD-UHFFFAOYSA-N 1 2 486.500 3.478 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)N1CCN(c2ccc(F)cc2)CC1 ZINC000012415702 527056510 /nfs/dbraw/zinc/05/65/10/527056510.db2.gz CJMSMMHVEYAMPR-UHFFFAOYSA-N 1 2 493.608 3.321 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)N1CCN(c2ccc(F)cc2)CC1 ZINC000012415702 527056519 /nfs/dbraw/zinc/05/65/19/527056519.db2.gz CJMSMMHVEYAMPR-UHFFFAOYSA-N 1 2 493.608 3.321 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc3c(c1)OCO3)CC2)Nc1ccccc1F ZINC000021810238 527057068 /nfs/dbraw/zinc/05/70/68/527057068.db2.gz NWGVDNWWXOUSRB-UHFFFAOYSA-N 1 2 468.510 3.339 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc3c(c1)OCO3)CC2)Nc1ccccc1F ZINC000021810238 527057074 /nfs/dbraw/zinc/05/70/74/527057074.db2.gz NWGVDNWWXOUSRB-UHFFFAOYSA-N 1 2 468.510 3.339 50 0 JGAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022798877 527086343 /nfs/dbraw/zinc/08/63/43/527086343.db2.gz RZQUXZSFCGKUGA-GDLZYMKVSA-N 1 2 498.583 3.180 50 0 JGAALO O=S(=O)(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000048302557 527227392 /nfs/dbraw/zinc/22/73/92/527227392.db2.gz CSJBVKQEBUDCAJ-JOCHJYFZSA-N 1 2 498.070 3.240 50 0 JGAALO O=C(Cc1cccs1)N1CCOc2ccc(CN3CC[NH+](Cc4ccccn4)CC3)cc2C1 ZINC000020454656 527301920 /nfs/dbraw/zinc/30/19/20/527301920.db2.gz ZNVCXVDIWBJLAN-UHFFFAOYSA-N 1 2 462.619 3.425 50 0 JGAALO O=c1[nH]c(CN2CC[NH+]([C@H](O)COCc3ccc(Cl)cc3)CC2)nc2sc3c(c21)CCCC3 ZINC000022787747 527438962 /nfs/dbraw/zinc/43/89/62/527438962.db2.gz KHRZCSKKTLHKHA-OAQYLSRUSA-N 1 2 489.041 3.170 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSCc1cc(=O)n2ccsc2n1)c1ccc(Cl)cc1 ZINC000026404382 527452426 /nfs/dbraw/zinc/45/24/26/527452426.db2.gz DHPFFVAPJSKCGP-SFHVURJKSA-N 1 2 459.984 3.282 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 ZINC000012506306 527462550 /nfs/dbraw/zinc/46/25/50/527462550.db2.gz ZIYPVBHGCYIDTI-XMMPIXPASA-N 1 2 466.607 3.433 50 0 JGAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022793274 527523295 /nfs/dbraw/zinc/52/32/95/527523295.db2.gz ZNHJKNTUTQJRBP-UHFFFAOYSA-N 1 2 461.566 3.283 50 0 JGAALO O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)c1ccccc1 ZINC000037525615 527535024 /nfs/dbraw/zinc/53/50/24/527535024.db2.gz YBDLDUZAKGNSAU-UHFFFAOYSA-N 1 2 469.589 3.443 50 0 JGAALO O=C(/C=C/c1cc(F)ccc1F)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012281800 527602429 /nfs/dbraw/zinc/60/24/29/527602429.db2.gz VYOQRLWSJMPPCL-XBGMYJNYSA-N 1 2 466.532 3.351 50 0 JGAALO O=C(c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000000938155 553875261 /nfs/dbraw/zinc/87/52/61/553875261.db2.gz JOJPKIWSHDKVHX-UHFFFAOYSA-N 1 2 487.343 3.226 50 0 JGAALO COc1ccc(OC)c(-n2c(O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c(=O)[nH]c2=S)c1 ZINC000002149095 554068354 /nfs/dbraw/zinc/06/83/54/554068354.db2.gz MFTINYYBTUCIMQ-HXUWFJFHSA-N 1 2 450.520 3.334 50 0 biogenic JGAALO O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCC([NH+]2CCCCC2)CC1 ZINC000002975219 554415018 /nfs/dbraw/zinc/41/50/18/554415018.db2.gz XAQWRIKGSCIICZ-UHFFFAOYSA-N 1 2 458.584 3.045 50 0 JGAALO CC1(C)CCc2c(cc(OCC(=O)NCCCn3cc[nH+]c3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000008791745 554684946 /nfs/dbraw/zinc/68/49/46/554684946.db2.gz KRGTYVZYNYAWSW-UHFFFAOYSA-N 1 2 451.523 3.167 50 0 biogenic JGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000008862225 554759720 /nfs/dbraw/zinc/75/97/20/554759720.db2.gz QLZGNWKUBZJNGB-UHFFFAOYSA-N 1 2 478.530 3.304 50 0 JGAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1cnn(-c2ccccc2)c1 ZINC000008880927 554776281 /nfs/dbraw/zinc/77/62/81/554776281.db2.gz WCUBYHXDHPQTKX-UHFFFAOYSA-N 1 2 488.013 3.381 50 0 JGAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1cnn(-c2ccccc2)c1 ZINC000008880927 554776284 /nfs/dbraw/zinc/77/62/84/554776284.db2.gz WCUBYHXDHPQTKX-UHFFFAOYSA-N 1 2 488.013 3.381 50 0 JGAALO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1ccccc1N1CCOCC1 ZINC000008898145 554788403 /nfs/dbraw/zinc/78/84/03/554788403.db2.gz QNFSSQQYDWGANW-UHFFFAOYSA-N 1 2 474.487 3.193 50 0 JGAALO C[N@@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1ccccc1N1CCOCC1 ZINC000008898145 554788407 /nfs/dbraw/zinc/78/84/07/554788407.db2.gz QNFSSQQYDWGANW-UHFFFAOYSA-N 1 2 474.487 3.193 50 0 JGAALO COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCn3cc[nH+]c3)CC(=O)N12 ZINC000008918541 554815354 /nfs/dbraw/zinc/81/53/54/554815354.db2.gz VCMLSNZOEQJSJU-BKMJKUGQSA-N 1 2 469.545 3.148 50 0 biogenic JGAALO O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008936706 554830438 /nfs/dbraw/zinc/83/04/38/554830438.db2.gz DBILMYHKANWDIZ-QGZVFWFLSA-N 1 2 470.624 3.022 50 0 JGAALO CC[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C ZINC000008965242 554839457 /nfs/dbraw/zinc/83/94/57/554839457.db2.gz XAZMGAINDRICQA-HSZRJFAPSA-N 1 2 470.577 3.499 50 0 JGAALO CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](Cc2[nH]cc[nH+]2)c2ccccc2)cc1 ZINC000009112709 554900267 /nfs/dbraw/zinc/90/02/67/554900267.db2.gz RFRXODLUCYRVGL-JOCHJYFZSA-N 1 2 468.579 3.113 50 0 JGAALO C[C@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 ZINC000009124080 554915024 /nfs/dbraw/zinc/91/50/24/554915024.db2.gz VGORCMYNTHJWGT-ZDUSSCGKSA-N 1 2 450.370 3.163 50 0 JGAALO C[C@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 ZINC000009124080 554915025 /nfs/dbraw/zinc/91/50/25/554915025.db2.gz VGORCMYNTHJWGT-ZDUSSCGKSA-N 1 2 450.370 3.163 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(c4nc5ccccc5s4)CC3)nc2)CC1 ZINC000009125563 554918172 /nfs/dbraw/zinc/91/81/72/554918172.db2.gz IMVPQKSJKLDRAA-UHFFFAOYSA-N 1 2 457.625 3.011 50 0 JGAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000009129449 554927638 /nfs/dbraw/zinc/92/76/38/554927638.db2.gz YENDYKBMEPYAKM-QGZVFWFLSA-N 1 2 473.595 3.046 50 0 JGAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000009129449 554927640 /nfs/dbraw/zinc/92/76/40/554927640.db2.gz YENDYKBMEPYAKM-QGZVFWFLSA-N 1 2 473.595 3.046 50 0 JGAALO CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000009314376 555089790 /nfs/dbraw/zinc/08/97/90/555089790.db2.gz KTQSHXRZHZRFGX-HXUWFJFHSA-N 1 2 493.651 3.332 50 0 JGAALO 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CC[N@@H+](CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1cccc(C)c1 ZINC000009529923 555324622 /nfs/dbraw/zinc/32/46/22/555324622.db2.gz QXENWETXPURUAR-VXKWHMMOSA-N 1 2 486.663 3.322 50 0 JGAALO Cc1ccc(NC(=O)COC(=O)[C@@H]2C[N@H+](CC(=O)Nc3ccc(C)c(C)c3)CCS2)cc1C ZINC000013150205 555355111 /nfs/dbraw/zinc/35/51/11/555355111.db2.gz ZRONDHBATUOSJG-QFIPXVFZSA-N 1 2 469.607 3.458 50 0 JGAALO Cc1ccc(NC(=O)COC(=O)[C@@H]2C[N@@H+](CC(=O)Nc3ccc(C)c(C)c3)CCS2)cc1C ZINC000013150205 555355115 /nfs/dbraw/zinc/35/51/15/555355115.db2.gz ZRONDHBATUOSJG-QFIPXVFZSA-N 1 2 469.607 3.458 50 0 JGAALO O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009643381 555356263 /nfs/dbraw/zinc/35/62/63/555356263.db2.gz PJBNDPMYGPOAKE-UHFFFAOYSA-N 1 2 471.590 3.224 50 0 JGAALO CCn1c2nnc(CCC(=O)NCCC[N@H+](CC)c3ccccc3)n2c2ccsc2c1=O ZINC000013362821 555388005 /nfs/dbraw/zinc/38/80/05/555388005.db2.gz RRAVRJZGNGTHAV-UHFFFAOYSA-N 1 2 452.584 3.091 50 0 JGAALO 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IITZFEUJMWFFPN-LJQANCHMSA-N 1 2 456.949 3.465 50 0 JGAALO O=C(c1ccccc1-c1[nH]cc[nH+]1)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1 ZINC000014530320 555817037 /nfs/dbraw/zinc/81/70/37/555817037.db2.gz RHQMQMDPCYRLKJ-QHCPKHFHSA-N 1 2 488.588 3.373 50 0 JGAALO Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C1)nnc2C ZINC000020564709 555818582 /nfs/dbraw/zinc/81/85/82/555818582.db2.gz YTHMNRXWKSSUBP-QFIPXVFZSA-N 1 2 496.619 3.393 50 0 JGAALO CCOC(=O)c1nn(CCC(C)C)c2c1C[N@H+](Cc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 ZINC000014534370 555822949 /nfs/dbraw/zinc/82/29/49/555822949.db2.gz JHOWLWOXPVMRTO-UHFFFAOYSA-N 1 2 465.598 3.462 50 0 JGAALO CCOC(=O)c1nn(CCC(C)C)c2c1C[N@@H+](Cc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 ZINC000014534370 555822951 /nfs/dbraw/zinc/82/29/51/555822951.db2.gz JHOWLWOXPVMRTO-UHFFFAOYSA-N 1 2 465.598 3.462 50 0 JGAALO Cc1nc(CN2C[C@@H](OCc3ccncc3)C[N@H+](Cc3ccc4c(c3)OCO4)CC2=O)cs1 ZINC000014540056 555830107 /nfs/dbraw/zinc/83/01/07/555830107.db2.gz DSRZEMZXFQMPHT-NRFANRHFSA-N 1 2 466.563 3.005 50 0 JGAALO Cc1nc(CN2C[C@@H](OCc3ccncc3)C[N@@H+](Cc3ccc4c(c3)OCO4)CC2=O)cs1 ZINC000014540056 555830109 /nfs/dbraw/zinc/83/01/09/555830109.db2.gz DSRZEMZXFQMPHT-NRFANRHFSA-N 1 2 466.563 3.005 50 0 JGAALO O=C([C@@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c32)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020575273 555830480 /nfs/dbraw/zinc/83/04/80/555830480.db2.gz BBEXYEFLMQUYOC-LJQANCHMSA-N 1 2 487.539 3.384 50 0 JGAALO O=c1ccc(-c2ccc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)n[nH]1 ZINC000020577162 555831711 /nfs/dbraw/zinc/83/17/11/555831711.db2.gz YEJOIKLRJMTEJG-UHFFFAOYSA-N 1 2 476.558 3.126 50 0 JGAALO COc1cc(C[N@H+]2CCc3c(C(=O)N4CCc5ccccc5C4)c(OC)cc(=O)n3CC2)ccc1F ZINC000020600648 555841643 /nfs/dbraw/zinc/84/16/43/555841643.db2.gz QNFCVGCNPICUMB-UHFFFAOYSA-N 1 2 491.563 3.261 50 0 JGAALO COc1cc(C[N@@H+]2CCc3c(C(=O)N4CCc5ccccc5C4)c(OC)cc(=O)n3CC2)ccc1F ZINC000020600648 555841645 /nfs/dbraw/zinc/84/16/45/555841645.db2.gz QNFCVGCNPICUMB-UHFFFAOYSA-N 1 2 491.563 3.261 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)NC(=O)N[C@@H]1c1ccco1 ZINC000021583480 555852915 /nfs/dbraw/zinc/85/29/15/555852915.db2.gz KGPIRJXWDCKIPX-XMSQKQJNSA-N 1 2 455.511 3.305 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)NC(=O)N[C@@H]1c1ccco1 ZINC000021583480 555852919 /nfs/dbraw/zinc/85/29/19/555852919.db2.gz KGPIRJXWDCKIPX-XMSQKQJNSA-N 1 2 455.511 3.305 50 0 JGAALO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C(N)=O)s3)c2cc1OC ZINC000011906992 555854882 /nfs/dbraw/zinc/85/48/82/555854882.db2.gz RKJSOZZVROHVEG-UHFFFAOYSA-N 1 2 487.559 3.186 50 0 JGAALO Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O ZINC000011910452 555857785 /nfs/dbraw/zinc/85/77/85/555857785.db2.gz ATYJAFQSWCXGAF-CUNXSJBXSA-N 1 2 489.551 3.295 50 0 JGAALO CCOc1ccccc1N1CC[NH+](Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)CC1 ZINC000022087450 555872621 /nfs/dbraw/zinc/87/26/21/555872621.db2.gz AKSDUEMEOIJMLF-UHFFFAOYSA-N 1 2 471.627 3.027 50 0 JGAALO CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NCC(C)(C)[NH+]4CCOCC4)n3C)cc2C1 ZINC000022090321 555872880 /nfs/dbraw/zinc/87/28/80/555872880.db2.gz IPBUPSWNGKONDP-MRXNPFEDSA-N 1 2 477.700 3.378 50 0 JGAALO C[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022226753 555885867 /nfs/dbraw/zinc/88/58/67/555885867.db2.gz MRWDAXDIGLGAFN-INIZCTEOSA-N 1 2 492.527 3.386 50 0 JGAALO COc1cc(C[C@]2(CCC(=O)N(C)Cc3c(C)[nH+]c4ccccn43)CCC(=O)N2)ccc1F ZINC000012097457 555904851 /nfs/dbraw/zinc/90/48/51/555904851.db2.gz ZKCDFEMPEROWID-RUZDIDTESA-N 1 2 452.530 3.421 50 0 JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC4CCCCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414695 555906161 /nfs/dbraw/zinc/90/61/61/555906161.db2.gz GSKLQRZSKKMZJO-JOCHJYFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC4CCCCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414695 555906163 /nfs/dbraw/zinc/90/61/63/555906163.db2.gz GSKLQRZSKKMZJO-JOCHJYFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)c4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415520 555907259 /nfs/dbraw/zinc/90/72/59/555907259.db2.gz WHWWIQPCELCZNP-JOCHJYFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)c4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415520 555907260 /nfs/dbraw/zinc/90/72/60/555907260.db2.gz WHWWIQPCELCZNP-JOCHJYFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC4CCCCC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415356 555907443 /nfs/dbraw/zinc/90/74/43/555907443.db2.gz MCWKRWXKFSMSTD-JOCHJYFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC4CCCCC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415356 555907448 /nfs/dbraw/zinc/90/74/48/555907448.db2.gz MCWKRWXKFSMSTD-JOCHJYFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO COCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH+]c1N1CCOCC1 ZINC000012148926 555920682 /nfs/dbraw/zinc/92/06/82/555920682.db2.gz BPDGREPYQVFSBS-UHFFFAOYSA-N 1 2 467.541 3.437 50 0 JGAALO O=C(Cc1ccc(F)cc1Cl)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012150396 555922498 /nfs/dbraw/zinc/92/24/98/555922498.db2.gz QJSIJOHIIBFSJY-FQEVSTJZSA-N 1 2 470.976 3.394 50 0 JGAALO C[C@@]1(C(=O)NC2CCCCCCC2)Cn2c3ccoc3cc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000015675609 555933837 /nfs/dbraw/zinc/93/38/37/555933837.db2.gz NXSFCYRKOICJLT-SANMLTNESA-N 1 2 470.614 3.400 50 0 JGAALO Cc1ncc2c(c1CNC(=O)Cn1cc[nH+]c1)CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)C2 ZINC000012182001 555935416 /nfs/dbraw/zinc/93/54/16/555935416.db2.gz VBTLDHZLQPUSSF-UHFFFAOYSA-N 1 2 463.969 3.173 50 0 JGAALO CCCCN(Cc1ccccc1)C(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000012190784 555937776 /nfs/dbraw/zinc/93/77/76/555937776.db2.gz ZFPXLCPUPUGQCN-UHFFFAOYSA-N 1 2 460.582 3.406 50 0 JGAALO CCOC(=O)C1CC[NH+]([C@@H](c2ccc(OC)c(OC)c2)C2Sc3nc(CC)nn3C2=O)CC1 ZINC000022853562 555960299 /nfs/dbraw/zinc/96/02/99/555960299.db2.gz OQGDUUJSVRFXPB-IBGZPJMESA-N 1 2 474.583 3.441 50 0 JGAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853789 555960586 /nfs/dbraw/zinc/96/05/86/555960586.db2.gz XPYAIYVEKOOTDB-HNNXBMFYSA-N 1 2 453.490 3.364 50 0 JGAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)c(Cl)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854627 555961196 /nfs/dbraw/zinc/96/11/96/555961196.db2.gz BCSOBWIISRETOI-MRXNPFEDSA-N 1 2 456.399 3.065 50 0 JGAALO C[C@@H](NC(=O)C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000022914036 555969389 /nfs/dbraw/zinc/96/93/89/555969389.db2.gz UUERBMBDMJBFTN-HXUWFJFHSA-N 1 2 487.629 3.418 50 0 JGAALO COc1ccc([C@@H](NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1 ZINC000022915535 555969734 /nfs/dbraw/zinc/96/97/34/555969734.db2.gz RZENMRFNCHBUSC-NDEPHWFRSA-N 1 2 473.573 3.447 50 0 JGAALO O=C1C[C@H](N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000022916523 555970308 /nfs/dbraw/zinc/97/03/08/555970308.db2.gz LRCQSTRQSRMNHA-XBGMYJNYSA-N 1 2 454.368 3.412 50 0 JGAALO Cc1ccc(NC(=O)Cc2nc(CN3CC[NH+](CC(=O)N4C[C@H](C)C[C@H](C)C4)CC3)cs2)cc1 ZINC000022932912 555985699 /nfs/dbraw/zinc/98/56/99/555985699.db2.gz BXWJJBVLPIRYBT-OYRHEFFESA-N 1 2 483.682 3.255 50 0 JGAALO Cc1cccc(NC(=O)[C@H](C)[NH+]2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 ZINC000022933608 555986362 /nfs/dbraw/zinc/98/63/62/555986362.db2.gz AIHVPIVIJNAYFG-KRWDZBQOSA-N 1 2 465.623 3.317 50 0 JGAALO CCN1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@@H](C)S4)cc2)CC1 ZINC000022937271 555990134 /nfs/dbraw/zinc/99/01/34/555990134.db2.gz PTFMWKFXTNOBMS-QGZVFWFLSA-N 1 2 474.652 3.448 50 0 JGAALO CCN1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@H](C)S4)cc2)CC1 ZINC000022937268 555990254 /nfs/dbraw/zinc/99/02/54/555990254.db2.gz PTFMWKFXTNOBMS-KRWDZBQOSA-N 1 2 474.652 3.448 50 0 JGAALO COc1ccc([C@H](NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c2[nH+]ccn2C)cc1 ZINC000012535658 556008294 /nfs/dbraw/zinc/00/82/94/556008294.db2.gz UTBFMGOOVLIOOG-QFIPXVFZSA-N 1 2 486.569 3.262 50 0 JGAALO COc1ccc(-c2nn3ccnc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3c2C=O)cc1 ZINC000015829409 556016178 /nfs/dbraw/zinc/01/61/78/556016178.db2.gz WQNWCMABDRFNSA-UHFFFAOYSA-N 1 2 471.517 3.268 50 0 JGAALO COc1ccc(C(=O)N2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)cc1OC ZINC000023128499 556018124 /nfs/dbraw/zinc/01/81/24/556018124.db2.gz ODDBGWGXTJRTBQ-QHCPKHFHSA-N 1 2 495.595 3.430 50 0 JGAALO COc1cccc(CC(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccc(F)c4)CC3)CC2)c1 ZINC000023128597 556018182 /nfs/dbraw/zinc/01/81/82/556018182.db2.gz YAFAUMQRYYIIID-RUZDIDTESA-N 1 2 479.596 3.350 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)CC[C@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)CC1 ZINC000023129260 556018402 /nfs/dbraw/zinc/01/84/02/556018402.db2.gz YNNBHYGZISHDKQ-NDEPHWFRSA-N 1 2 495.620 3.028 50 0 JGAALO COc1ccc(F)c(C[C@@]2(CCC(=O)N3CC[NH+](Cc4ccccc4OC)CC3)CCC(=O)N2)c1 ZINC000023130314 556019362 /nfs/dbraw/zinc/01/93/62/556019362.db2.gz QHTFFZSNKFRLHF-MHZLTWQESA-N 1 2 483.584 3.159 50 0 JGAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)c1 ZINC000023150148 556023511 /nfs/dbraw/zinc/02/35/11/556023511.db2.gz GONIPWXHSLILTB-UHFFFAOYSA-N 1 2 492.576 3.224 50 0 JGAALO O=C([C@H]1COc2ccccc2O1)N1CC[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000023242957 556033327 /nfs/dbraw/zinc/03/33/27/556033327.db2.gz VQBUYDBTMQJHRD-WNCULLNHSA-N 1 2 474.557 3.078 50 0 JGAALO COc1ccc(-c2csc(NC(=O)CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000023354204 556048439 /nfs/dbraw/zinc/04/84/39/556048439.db2.gz YEDMEZZQKCMCOD-UHFFFAOYSA-N 1 2 466.563 3.304 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012559764 556050718 /nfs/dbraw/zinc/05/07/18/556050718.db2.gz MMTHEIWVMXXPSJ-OAQYLSRUSA-N 1 2 474.533 3.005 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 ZINC000012559839 556051060 /nfs/dbraw/zinc/05/10/60/556051060.db2.gz SEQHOLGCLMTORP-NRFANRHFSA-N 1 2 456.543 3.253 50 0 JGAALO Cc1cc(N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)nc(C(C)C)[nH+]1 ZINC000012569205 556071045 /nfs/dbraw/zinc/07/10/45/556071045.db2.gz LYHVYBIZPXUYJQ-UHFFFAOYSA-N 1 2 452.555 3.381 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000012573329 556074084 /nfs/dbraw/zinc/07/40/84/556074084.db2.gz CZZFKBICAUWIFH-NRFANRHFSA-N 1 2 472.998 3.380 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)cc1C ZINC000012574505 556074501 /nfs/dbraw/zinc/07/45/01/556074501.db2.gz WPPYXVWIZSXOCM-QHCPKHFHSA-N 1 2 466.607 3.343 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)c(C)c1 ZINC000012574400 556074710 /nfs/dbraw/zinc/07/47/10/556074710.db2.gz KUXZPSBAZKACJP-QHCPKHFHSA-N 1 2 466.607 3.343 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccc(F)c1 ZINC000012578325 556077402 /nfs/dbraw/zinc/07/74/02/556077402.db2.gz WMAXBGKSMKQGEL-OAQYLSRUSA-N 1 2 492.523 3.144 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023736120 556086410 /nfs/dbraw/zinc/08/64/10/556086410.db2.gz VRWWDZMSSNYMNQ-UHFFFAOYSA-N 1 2 497.642 3.466 50 0 JGAALO O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023737196 556086815 /nfs/dbraw/zinc/08/68/15/556086815.db2.gz LWYZDMFVKHPYSK-UHFFFAOYSA-N 1 2 499.614 3.278 50 0 JGAALO CC[C@@]1(c2ccc(C)cc2)NC(=O)N(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000023847150 556092324 /nfs/dbraw/zinc/09/23/24/556092324.db2.gz FMBKWAGYGMFTJI-SANMLTNESA-N 1 2 478.549 3.189 50 0 JGAALO Cc1cccn2c(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3CC[NH+]3CCOCC3)nc12 ZINC000023873399 556097241 /nfs/dbraw/zinc/09/72/41/556097241.db2.gz JITHPZHLJVUWAI-UHFFFAOYSA-N 1 2 480.569 3.025 50 0 JGAALO Cc1ccc2nc(CSc3nnc(-c4ccc(F)cc4)n3CC[NH+]3CCOCC3)cc(=O)n2c1 ZINC000023873348 556097264 /nfs/dbraw/zinc/09/72/64/556097264.db2.gz QSJDSNQKMSKPAS-UHFFFAOYSA-N 1 2 480.569 3.025 50 0 JGAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000023955987 556104239 /nfs/dbraw/zinc/10/42/39/556104239.db2.gz JUGWWHMNGVCMID-UHFFFAOYSA-N 1 2 471.623 3.014 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023956973 556106182 /nfs/dbraw/zinc/10/61/82/556106182.db2.gz CPUSPWKOVBWZEX-VWLOTQADSA-N 1 2 479.602 3.315 50 0 JGAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000024083753 556120671 /nfs/dbraw/zinc/12/06/71/556120671.db2.gz LXJMZIDDUAHGEF-INIZCTEOSA-N 1 2 477.594 3.211 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000024309420 556129233 /nfs/dbraw/zinc/12/92/33/556129233.db2.gz NDKJDGATEFXYJW-UHFFFAOYSA-N 1 2 453.627 3.452 50 0 JGAALO CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@H]1C[N@H+](Cc3ccccc3)CCO1)n2CC ZINC000024336162 556129553 /nfs/dbraw/zinc/12/95/53/556129553.db2.gz MYAUICQAAUCNAD-NRFANRHFSA-N 1 2 496.633 3.342 50 0 JGAALO CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@H]1C[N@@H+](Cc3ccccc3)CCO1)n2CC ZINC000024336162 556129559 /nfs/dbraw/zinc/12/95/59/556129559.db2.gz MYAUICQAAUCNAD-NRFANRHFSA-N 1 2 496.633 3.342 50 0 JGAALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000024355723 556129943 /nfs/dbraw/zinc/12/99/43/556129943.db2.gz PHMUYMRBFVVTQJ-UHFFFAOYSA-N 1 2 466.895 3.300 50 0 JGAALO COc1cc(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC ZINC000012913414 556132422 /nfs/dbraw/zinc/13/24/22/556132422.db2.gz QDJSEIIUJHMOOR-UHFFFAOYSA-N 1 2 468.476 3.277 50 0 JGAALO COc1cc(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC ZINC000012913414 556132424 /nfs/dbraw/zinc/13/24/24/556132424.db2.gz QDJSEIIUJHMOOR-UHFFFAOYSA-N 1 2 468.476 3.277 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccc(-c4nc5ccccc5s4)o3)nc2)CC1 ZINC000024528361 556134635 /nfs/dbraw/zinc/13/46/35/556134635.db2.gz WJDCRSOQOWXPNE-UHFFFAOYSA-N 1 2 469.592 3.500 50 0 JGAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc(-c2ccc(F)cc2)o1 ZINC000024601282 556137965 /nfs/dbraw/zinc/13/79/65/556137965.db2.gz YIBKSBQUNBLMTP-UHFFFAOYSA-N 1 2 487.553 3.339 50 0 JGAALO Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000024609402 556140178 /nfs/dbraw/zinc/14/01/78/556140178.db2.gz DIQPPJBVKKPNED-VMPITWQZSA-N 1 2 481.662 3.394 50 0 JGAALO CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C[C@@H]2CCCO2)C1=O ZINC000016571058 556143688 /nfs/dbraw/zinc/14/36/88/556143688.db2.gz DJOJETCVBQVCHM-IBGZPJMESA-O 1 2 493.971 3.306 50 0 JGAALO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000016631536 556148611 /nfs/dbraw/zinc/14/86/11/556148611.db2.gz QHEBLDYOJCALLI-IBGZPJMESA-N 1 2 453.491 3.487 50 0 JGAALO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000016631536 556148614 /nfs/dbraw/zinc/14/86/14/556148614.db2.gz QHEBLDYOJCALLI-IBGZPJMESA-N 1 2 453.491 3.487 50 0 JGAALO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000016631538 556148660 /nfs/dbraw/zinc/14/86/60/556148660.db2.gz QHEBLDYOJCALLI-LJQANCHMSA-N 1 2 453.491 3.487 50 0 JGAALO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000016631538 556148665 /nfs/dbraw/zinc/14/86/65/556148665.db2.gz QHEBLDYOJCALLI-LJQANCHMSA-N 1 2 453.491 3.487 50 0 JGAALO COc1ccc(N2C(=O)C(=O)N(C[N@@H+]3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 ZINC000012936587 556151492 /nfs/dbraw/zinc/15/14/92/556151492.db2.gz MLSRZXSIJLZCRR-OAHLLOKOSA-N 1 2 450.520 3.437 50 0 JGAALO COc1ccc(N2C(=O)C(=O)N(C[N@H+]3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 ZINC000012936587 556151497 /nfs/dbraw/zinc/15/14/97/556151497.db2.gz MLSRZXSIJLZCRR-OAHLLOKOSA-N 1 2 450.520 3.437 50 0 JGAALO COc1cccc([C@@H](NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2[nH+]ccn2C)c1 ZINC000024837395 556159390 /nfs/dbraw/zinc/15/93/90/556159390.db2.gz BFTZWHWWRWFIKH-LJQANCHMSA-N 1 2 473.316 3.237 50 0 JGAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCCC[NH+]3CCCCC3)cc1)c2=O ZINC000016840283 556163322 /nfs/dbraw/zinc/16/33/22/556163322.db2.gz PJCKKHLYWKLCJI-UHFFFAOYSA-N 1 2 494.617 3.126 50 0 JGAALO CC[N@@H+](CC(=O)Nc1ccccc1I)C[C@@H]1COc2ccccc2O1 ZINC000012971709 556163528 /nfs/dbraw/zinc/16/35/28/556163528.db2.gz ZZCBUCYNSLCIOL-CQSZACIVSA-N 1 2 452.292 3.392 50 0 JGAALO CC[N@H+](CC(=O)Nc1ccccc1I)C[C@@H]1COc2ccccc2O1 ZINC000012971709 556163531 /nfs/dbraw/zinc/16/35/31/556163531.db2.gz ZZCBUCYNSLCIOL-CQSZACIVSA-N 1 2 452.292 3.392 50 0 JGAALO O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012971895 556163681 /nfs/dbraw/zinc/16/36/81/556163681.db2.gz VSPJSWISFULNTK-UHFFFAOYSA-N 1 2 477.634 3.445 50 0 JGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000024979208 556167473 /nfs/dbraw/zinc/16/74/73/556167473.db2.gz ZITJNUJVTWGPGX-XMMPIXPASA-N 1 2 452.514 3.368 50 0 JGAALO COc1cc(OC)cc([C@H](NC(=O)CCNC(=O)c2ccc(Cl)cc2)c2[nH+]ccn2C)c1 ZINC000025160346 556199449 /nfs/dbraw/zinc/19/94/49/556199449.db2.gz UBISFIHDKAVEMQ-NRFANRHFSA-N 1 2 456.930 3.116 50 0 JGAALO Cc1ccc(C(NCCc2c[nH]c[nH+]2)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000025180420 556202970 /nfs/dbraw/zinc/20/29/70/556202970.db2.gz GRHZDTYRCLGGGF-FMQUCBEESA-N 1 2 494.349 3.307 50 0 JGAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017013783 556203910 /nfs/dbraw/zinc/20/39/10/556203910.db2.gz PKHIXDQQEIXXLK-UHFFFAOYSA-N 1 2 455.540 3.175 50 0 JGAALO COc1cc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCCC3)CC2)ccc1OCc1c(C)noc1C ZINC000025383410 556210904 /nfs/dbraw/zinc/21/09/04/556210904.db2.gz JXCMSOZHCVEAJL-CSKARUKUSA-N 1 2 496.608 3.049 50 0 JGAALO COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCCc2cn3ccccc3[nH+]2)c1OC ZINC000025527510 556219394 /nfs/dbraw/zinc/21/93/94/556219394.db2.gz UWSBYBWLJMIJIO-UHFFFAOYSA-N 1 2 498.536 3.264 50 0 JGAALO O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190312 556236260 /nfs/dbraw/zinc/23/62/60/556236260.db2.gz BOHVTOXXFIRDMV-DEOSSOPVSA-N 1 2 477.996 3.031 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000013038583 556237091 /nfs/dbraw/zinc/23/70/91/556237091.db2.gz SBFALFJRPRKAJX-UHFFFAOYSA-N 1 2 455.628 3.246 50 0 JGAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000013040525 556243862 /nfs/dbraw/zinc/24/38/62/556243862.db2.gz BHMUPSQOLZFVJA-HNNXBMFYSA-N 1 2 486.421 3.473 50 0 JGAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000013040525 556243868 /nfs/dbraw/zinc/24/38/68/556243868.db2.gz BHMUPSQOLZFVJA-HNNXBMFYSA-N 1 2 486.421 3.473 50 0 JGAALO Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000026539745 556256378 /nfs/dbraw/zinc/25/63/78/556256378.db2.gz DEGZGUHWHVUFSA-UHFFFAOYSA-N 1 2 465.579 3.379 50 0 JGAALO CC(C)(CNC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)[NH+]1CCOCC1 ZINC000017854368 556269119 /nfs/dbraw/zinc/26/91/19/556269119.db2.gz NYVKQQZUCXHJPA-UHFFFAOYSA-N 1 2 499.555 3.276 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3cc(Cl)c4c(c3)OCCCO4)nc2)CC1 ZINC000017934813 556271740 /nfs/dbraw/zinc/27/17/40/556271740.db2.gz ZHXYKQDJQHIIOS-UHFFFAOYSA-N 1 2 470.016 3.125 50 0 JGAALO COc1ccc(C[N@H+](Cc2cc(=O)oc3cc4c(cc23)CCC4)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000027651078 556301609 /nfs/dbraw/zinc/30/16/09/556301609.db2.gz PJDLPHAABHKLEX-NRFANRHFSA-N 1 2 453.560 3.480 50 0 JGAALO COc1ccc(C[N@@H+](Cc2cc(=O)oc3cc4c(cc23)CCC4)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000027651078 556301610 /nfs/dbraw/zinc/30/16/10/556301610.db2.gz PJDLPHAABHKLEX-NRFANRHFSA-N 1 2 453.560 3.480 50 0 JGAALO COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000028198083 556317239 /nfs/dbraw/zinc/31/72/39/556317239.db2.gz FISYDEMYDMCJCK-UHFFFAOYSA-N 1 2 493.629 3.174 50 0 JGAALO O=C(CCC(=O)N1CC[NH+](CCOc2ccccc2)CC1)c1ccc(I)cc1 ZINC000018826811 556324159 /nfs/dbraw/zinc/32/41/59/556324159.db2.gz ZHZZCQTWLTZZPU-UHFFFAOYSA-N 1 2 492.357 3.477 50 0 JGAALO CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C[NH+]1CCC(C(=O)NC)CC1 ZINC000029164501 556348446 /nfs/dbraw/zinc/34/84/46/556348446.db2.gz RKBMGBQOLJIMCP-UHFFFAOYSA-N 1 2 482.581 3.133 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1 ZINC000013128751 556348734 /nfs/dbraw/zinc/34/87/34/556348734.db2.gz CVEXZMSDHJRDLM-GOSISDBHSA-N 1 2 450.004 3.222 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1 ZINC000013128751 556348736 /nfs/dbraw/zinc/34/87/36/556348736.db2.gz CVEXZMSDHJRDLM-GOSISDBHSA-N 1 2 450.004 3.222 50 0 JGAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)CC1 ZINC000029616443 556354271 /nfs/dbraw/zinc/35/42/71/556354271.db2.gz VJFPBBZFPOQHBZ-QFBILLFUSA-N 1 2 464.035 3.422 50 0 JGAALO CCOC(=O)c1cccc(N2C(=O)C(Cl)=C(N3CC[NH+](Cc4ccccc4)CC3)C2=O)c1 ZINC000019793156 556372732 /nfs/dbraw/zinc/37/27/32/556372732.db2.gz YDJJRLVSKHXZNG-UHFFFAOYSA-N 1 2 453.926 3.005 50 0 JGAALO O=C(c1ccc(F)cc1)[C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)n1ccccc1=O ZINC000019823549 556393974 /nfs/dbraw/zinc/39/39/74/556393974.db2.gz IWFXATILBYIQNQ-UPXASZCJSA-N 1 2 459.521 3.269 50 0 JGAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000031328157 556395869 /nfs/dbraw/zinc/39/58/69/556395869.db2.gz ZINCKEKVLWJGMX-QFIPXVFZSA-N 1 2 458.562 3.240 50 0 JGAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC[NH+]3CCN(c4ccccc4)CC3)c2)cc1F ZINC000031589800 556400060 /nfs/dbraw/zinc/40/00/60/556400060.db2.gz AUWBLGSHBLJEON-UHFFFAOYSA-N 1 2 496.608 3.487 50 0 JGAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124275 556426850 /nfs/dbraw/zinc/42/68/50/556426850.db2.gz KEQHVOZQUQBVRB-UHFFFAOYSA-N 1 2 489.484 3.053 50 0 biogenic JGAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124275 556426854 /nfs/dbraw/zinc/42/68/54/556426854.db2.gz KEQHVOZQUQBVRB-UHFFFAOYSA-N 1 2 489.484 3.053 50 0 biogenic JGAALO 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ZINC000095472385 569723698 /nfs/dbraw/zinc/72/36/98/569723698.db2.gz OUDAWFNHKGBMLT-IBGZPJMESA-N 1 2 459.381 3.498 50 0 JGAALO Cc1ncc(CN2CC[NH+](CCO)CC2)c2cc(C(=O)c3ccc(Br)cc3)oc21 ZINC000095472715 569723717 /nfs/dbraw/zinc/72/37/17/569723717.db2.gz LWDKRNDWJMMZME-UHFFFAOYSA-N 1 2 458.356 3.240 50 0 JGAALO Cc1[nH+]c2cc(C)ccn2c1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000095538033 569726132 /nfs/dbraw/zinc/72/61/32/569726132.db2.gz WPJZTPBDMKWHDH-UHFFFAOYSA-N 1 2 452.502 3.476 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccccc1F)CC2 ZINC000095544429 569726796 /nfs/dbraw/zinc/72/67/96/569726796.db2.gz MSJSFYPOULSRIC-UHFFFAOYSA-N 1 2 478.547 3.346 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1Cl ZINC000035947862 569734957 /nfs/dbraw/zinc/73/49/57/569734957.db2.gz OMFZNMFZCUHWMY-OAQYLSRUSA-N 1 2 475.014 3.260 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(Cl)cc1 ZINC000035947882 569734986 /nfs/dbraw/zinc/73/49/86/569734986.db2.gz WBZXUXAAGRBNNE-OAQYLSRUSA-N 1 2 475.014 3.260 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036013845 569748794 /nfs/dbraw/zinc/74/87/94/569748794.db2.gz WHFUVJSFIWTKSL-XMMPIXPASA-N 1 2 482.625 3.233 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036013845 569748795 /nfs/dbraw/zinc/74/87/95/569748795.db2.gz WHFUVJSFIWTKSL-XMMPIXPASA-N 1 2 482.625 3.233 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036013961 569748855 /nfs/dbraw/zinc/74/88/55/569748855.db2.gz TVHLDEKGUVTXGV-QHCPKHFHSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036013961 569748856 /nfs/dbraw/zinc/74/88/56/569748856.db2.gz TVHLDEKGUVTXGV-QHCPKHFHSA-N 1 2 485.629 3.024 50 0 JGAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2CC)CC1 ZINC000036017385 569749494 /nfs/dbraw/zinc/74/94/94/569749494.db2.gz KYVCZGSFKRLSSD-DEOSSOPVSA-N 1 2 499.656 3.334 50 0 JGAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2CC)CC1 ZINC000036017385 569749495 /nfs/dbraw/zinc/74/94/95/569749495.db2.gz KYVCZGSFKRLSSD-DEOSSOPVSA-N 1 2 499.656 3.334 50 0 JGAALO CC(C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(C[C@@H]2CCCO2)C1=O ZINC000036024546 569750416 /nfs/dbraw/zinc/75/04/16/569750416.db2.gz AOLRHZXRFOXMIH-KXBFYZLASA-N 1 2 490.453 3.110 50 0 JGAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000100055990 569752042 /nfs/dbraw/zinc/75/20/42/569752042.db2.gz IEYGGLGDRZBXRO-SFHVURJKSA-N 1 2 462.333 3.172 50 0 JGAALO COCCCN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036038424 569752290 /nfs/dbraw/zinc/75/22/90/569752290.db2.gz UMTOOMFKKBFPNO-IBGZPJMESA-N 1 2 492.469 3.357 50 0 JGAALO O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036253717 569758630 /nfs/dbraw/zinc/75/86/30/569758630.db2.gz IYSLGOXQCSPFSH-NHCUHLMSSA-N 1 2 467.532 3.317 50 0 JGAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036253426 569758646 /nfs/dbraw/zinc/75/86/46/569758646.db2.gz POHTYIWVGHKONW-DEOSSOPVSA-N 1 2 471.001 3.133 50 0 JGAALO COCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H](O)CN1CCOCC1 ZINC000036342052 569765378 /nfs/dbraw/zinc/76/53/78/569765378.db2.gz OLXVCHJGSCEJQL-XMMPIXPASA-N 1 2 498.599 3.254 50 0 JGAALO COCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H](O)CN1CCOCC1 ZINC000036342052 569765379 /nfs/dbraw/zinc/76/53/79/569765379.db2.gz OLXVCHJGSCEJQL-XMMPIXPASA-N 1 2 498.599 3.254 50 0 JGAALO COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H](O)C[NH+]1CCOCC1 ZINC000036342052 569765380 /nfs/dbraw/zinc/76/53/80/569765380.db2.gz OLXVCHJGSCEJQL-XMMPIXPASA-N 1 2 498.599 3.254 50 0 JGAALO COCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)CN1CCOCC1 ZINC000036346009 569768759 /nfs/dbraw/zinc/76/87/59/569768759.db2.gz PJDOVAJPYZJPDG-HSZRJFAPSA-N 1 2 498.599 3.254 50 0 JGAALO COCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)CN1CCOCC1 ZINC000036346009 569768760 /nfs/dbraw/zinc/76/87/60/569768760.db2.gz PJDOVAJPYZJPDG-HSZRJFAPSA-N 1 2 498.599 3.254 50 0 JGAALO COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)C[NH+]1CCOCC1 ZINC000036346009 569768761 /nfs/dbraw/zinc/76/87/61/569768761.db2.gz PJDOVAJPYZJPDG-HSZRJFAPSA-N 1 2 498.599 3.254 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3CCc4ccccc4C3)c1[O-])CC2 ZINC000100796971 569770215 /nfs/dbraw/zinc/77/02/15/569770215.db2.gz BTRPTHAWLTZIAP-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3CCc4ccccc4C3)c1[O-])CC2 ZINC000100796971 569770216 /nfs/dbraw/zinc/77/02/16/569770216.db2.gz BTRPTHAWLTZIAP-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@@H+]3CCc4ccccc4C3)c1[O-])CC2 ZINC000100796971 569770217 /nfs/dbraw/zinc/77/02/17/569770217.db2.gz BTRPTHAWLTZIAP-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@H+]3CCc4ccccc4C3)c1[O-])CC2 ZINC000100796971 569770218 /nfs/dbraw/zinc/77/02/18/569770218.db2.gz BTRPTHAWLTZIAP-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1 ZINC000036408669 569775449 /nfs/dbraw/zinc/77/54/49/569775449.db2.gz NVTJXWLHUMMYOX-QHCPKHFHSA-N 1 2 474.696 3.206 50 0 JGAALO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1 ZINC000036408669 569775450 /nfs/dbraw/zinc/77/54/50/569775450.db2.gz NVTJXWLHUMMYOX-QHCPKHFHSA-N 1 2 474.696 3.206 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)NC(=O)N[C@H]1c1ccco1 ZINC000036437921 569775801 /nfs/dbraw/zinc/77/58/01/569775801.db2.gz KGPIRJXWDCKIPX-GCJKJVERSA-N 1 2 455.511 3.305 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)NC(=O)N[C@H]1c1ccco1 ZINC000036437921 569775802 /nfs/dbraw/zinc/77/58/02/569775802.db2.gz KGPIRJXWDCKIPX-GCJKJVERSA-N 1 2 455.511 3.305 50 0 JGAALO CC(=O)Oc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000100920610 569775889 /nfs/dbraw/zinc/77/58/89/569775889.db2.gz NAZROVJFQAMOEW-FQEVSTJZSA-N 1 2 461.440 3.085 50 0 JGAALO Cc1cc(N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)nc(C(C)C)[nH+]1 ZINC000036451055 569776178 /nfs/dbraw/zinc/77/61/78/569776178.db2.gz VVQOSSAFTWCRMT-UHFFFAOYSA-N 1 2 488.518 3.269 50 0 JGAALO Cc1ccc(NC(NCCc2c[nH]c[nH+]2)=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101378220 569795196 /nfs/dbraw/zinc/79/51/96/569795196.db2.gz CUSRDSMBIQPYRK-VXPUYCOJSA-N 1 2 464.913 3.110 50 0 JGAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)n3nc(NCc4ccc(Cl)cc4)[nH]c3n2)CC1 ZINC000101795862 569805140 /nfs/dbraw/zinc/80/51/40/569805140.db2.gz NJCXNVWQXIUPED-UHFFFAOYSA-N 1 2 479.972 3.014 50 0 JGAALO COc1cccc([C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2[nH+]ccn2C)c1 ZINC000040040238 569814753 /nfs/dbraw/zinc/81/47/53/569814753.db2.gz FNTKUPDIACBWEN-BFUOFWGJSA-N 1 2 497.404 3.308 50 0 JGAALO C[C@]12CSCC(=O)N1[C@@H](C(=O)Nc1nc3c(s1)C[N@H+](Cc1ccccc1)CC3)CS2 ZINC000040146515 569818114 /nfs/dbraw/zinc/81/81/14/569818114.db2.gz AYYHOASPNWOCRX-IERDGZPVSA-N 1 2 460.650 3.047 50 0 JGAALO C[C@]12CSCC(=O)N1[C@@H](C(=O)Nc1nc3c(s1)C[N@@H+](Cc1ccccc1)CC3)CS2 ZINC000040146515 569818115 /nfs/dbraw/zinc/81/81/15/569818115.db2.gz AYYHOASPNWOCRX-IERDGZPVSA-N 1 2 460.650 3.047 50 0 JGAALO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102746956 569820231 /nfs/dbraw/zinc/82/02/31/569820231.db2.gz GENFLJCMPZWGLH-QHCPKHFHSA-N 1 2 484.622 3.052 50 0 JGAALO COc1c2c(c(S(=O)(=O)N(C)Cc3cccc4ccccc43)c3c1C[N@H+](C)CC3)OCO2 ZINC000040308982 569823671 /nfs/dbraw/zinc/82/36/71/569823671.db2.gz ZWBZFFOADYCGJA-UHFFFAOYSA-N 1 2 454.548 3.386 50 0 biogenic JGAALO COc1c2c(c(S(=O)(=O)N(C)Cc3cccc4ccccc43)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040308982 569823672 /nfs/dbraw/zinc/82/36/72/569823672.db2.gz ZWBZFFOADYCGJA-UHFFFAOYSA-N 1 2 454.548 3.386 50 0 biogenic JGAALO COc1ccc(C2=C3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3N(c3ccccc3)[NH2+]2)cc1 ZINC000103519371 569835768 /nfs/dbraw/zinc/83/57/68/569835768.db2.gz UYUXISBWODJUMD-ISKFKSNPSA-N 1 2 455.470 3.403 50 0 JGAALO CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(CCc4[nH]c5ccccc5[nH+]4)o3)CC2)cc1 ZINC000049448509 569848110 /nfs/dbraw/zinc/84/81/10/569848110.db2.gz XCTXZLNAZWMEHS-UHFFFAOYSA-N 1 2 490.589 3.375 50 0 JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2F)C1 ZINC000049694039 569850162 /nfs/dbraw/zinc/85/01/62/569850162.db2.gz IAHNXYITUNXTAQ-PLWJUESGSA-N 1 2 470.954 3.347 50 0 JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccccn2)cn3C2CC2)CC1 ZINC000051364293 569852219 /nfs/dbraw/zinc/85/22/19/569852219.db2.gz DFOMQKSYVMRHSG-UHFFFAOYSA-N 1 2 450.514 3.369 50 0 JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)Nc2ccccc2)cn3C2CC2)CC1 ZINC000051364295 569852227 /nfs/dbraw/zinc/85/22/27/569852227.db2.gz RWTUSWLTYKKOJJ-UHFFFAOYSA-N 1 2 492.551 3.413 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)C2)s1 ZINC000105769349 569853408 /nfs/dbraw/zinc/85/34/08/569853408.db2.gz PXZFIJDDFWSCCA-AZUAARDMSA-N 1 2 458.609 3.097 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@H]2C[N@H+](C[C@@H](O)COc3ccccc3C)CCO2)cc1 ZINC000169679322 569869640 /nfs/dbraw/zinc/86/96/40/569869640.db2.gz NNKWSBDHSQDMEI-JWQCQUIFSA-N 1 2 452.595 3.296 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@H]2C[N@@H+](C[C@@H](O)COc3ccccc3C)CCO2)cc1 ZINC000169679322 569869641 /nfs/dbraw/zinc/86/96/41/569869641.db2.gz NNKWSBDHSQDMEI-JWQCQUIFSA-N 1 2 452.595 3.296 50 0 JGAALO O=C1NC(=O)[C@@]2(Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000229893502 570041806 /nfs/dbraw/zinc/04/18/06/570041806.db2.gz ZYWYQBSDNBYBAI-CUBQBAPOSA-N 1 2 466.541 3.203 50 0 JGAALO O=C1NC(=O)[C@@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000229893502 570041807 /nfs/dbraw/zinc/04/18/07/570041807.db2.gz ZYWYQBSDNBYBAI-CUBQBAPOSA-N 1 2 466.541 3.203 50 0 JGAALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(Cc2nc(CCc3ccccc3)no2)CC1 ZINC000240178567 570052915 /nfs/dbraw/zinc/05/29/15/570052915.db2.gz ZAHGQFGGSUYJFR-UHFFFAOYSA-N 1 2 495.583 3.422 50 0 JGAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCCc1ccc(Cl)cc1 ZINC000240122678 570052958 /nfs/dbraw/zinc/05/29/58/570052958.db2.gz WGSUKADNGZAYDK-UHFFFAOYSA-N 1 2 505.018 3.066 50 0 JGAALO O=C(C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCCc1ccc(Cl)cc1 ZINC000240122678 570052960 /nfs/dbraw/zinc/05/29/60/570052960.db2.gz WGSUKADNGZAYDK-UHFFFAOYSA-N 1 2 505.018 3.066 50 0 JGAALO O=C(NCc1ccc(F)cc1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000245173956 570054611 /nfs/dbraw/zinc/05/46/11/570054611.db2.gz YDRZYAVKNCUISI-UHFFFAOYSA-N 1 2 460.509 3.102 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000245245551 570059014 /nfs/dbraw/zinc/05/90/14/570059014.db2.gz DCLPDFLMKJZQCX-OMKFPNQOSA-N 1 2 472.328 3.433 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000245245551 570059016 /nfs/dbraw/zinc/05/90/16/570059016.db2.gz DCLPDFLMKJZQCX-OMKFPNQOSA-N 1 2 472.328 3.433 50 0 JGAALO Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)c(C)c1 ZINC000245312547 570063715 /nfs/dbraw/zinc/06/37/15/570063715.db2.gz VTJYMRPSTHWBLE-SMOZNVCYSA-N 1 2 480.362 3.497 50 0 JGAALO Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)c(C)c1 ZINC000245312547 570063716 /nfs/dbraw/zinc/06/37/16/570063716.db2.gz VTJYMRPSTHWBLE-SMOZNVCYSA-N 1 2 480.362 3.497 50 0 JGAALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000248251237 570076840 /nfs/dbraw/zinc/07/68/40/570076840.db2.gz PPVMWMSYIPLHLC-FLSMRUOLSA-N 1 2 470.525 3.300 50 0 JGAALO COC(=O)C[C@@H](c1ccncc1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585769 570171380 /nfs/dbraw/zinc/17/13/80/570171380.db2.gz MGHQXOSWRYRDRD-FQEVSTJZSA-N 1 2 480.517 3.011 50 0 JGAALO COC(=O)C[C@@H](c1ccncc1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585769 570171381 /nfs/dbraw/zinc/17/13/81/570171381.db2.gz MGHQXOSWRYRDRD-FQEVSTJZSA-N 1 2 480.517 3.011 50 0 JGAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccc6cc[nH]c6c5)CC4)c3CO2)cc1 ZINC000263616122 570172950 /nfs/dbraw/zinc/17/29/50/570172950.db2.gz HEIHXEVHMMAVCX-SANMLTNESA-N 1 2 486.576 3.434 50 0 JGAALO COCCNc1ncnc2sc(C(=O)N3CC[NH+](Cc4cccc(OC)c4)CC3)c(C)c21 ZINC000299796905 570177408 /nfs/dbraw/zinc/17/74/08/570177408.db2.gz RHEQQCYHJXBVHA-UHFFFAOYSA-N 1 2 455.584 3.025 50 0 JGAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4cc(C)cc(C)c4)c1O)[N@H+](C)CC3)OCO2 ZINC000001321565 194084759 /nfs/dbraw/zinc/08/47/59/194084759.db2.gz MYDLFEGBHZPJQH-IBGZPJMESA-N 1 2 467.547 3.158 50 0 biogenic JGAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4cc(C)cc(C)c4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001321565 194084762 /nfs/dbraw/zinc/08/47/62/194084762.db2.gz MYDLFEGBHZPJQH-IBGZPJMESA-N 1 2 467.547 3.158 50 0 biogenic JGAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000003552654 194337232 /nfs/dbraw/zinc/33/72/32/194337232.db2.gz ZBTTYEKGTKPCSW-LJQANCHMSA-N 1 2 452.584 3.169 50 0 JGAALO COc1ccc([C@@H]2[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C)cc1 ZINC000003657874 194354292 /nfs/dbraw/zinc/35/42/92/194354292.db2.gz ZKLGBCFKTCJMJF-JWQCQUIFSA-N 1 2 456.546 3.350 50 0 JGAALO CC(C)[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000004552307 194392158 /nfs/dbraw/zinc/39/21/58/194392158.db2.gz RMBYATCRROXLSJ-GOTSBHOMSA-N 1 2 478.549 3.131 50 0 JGAALO CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000004552307 194392160 /nfs/dbraw/zinc/39/21/60/194392160.db2.gz RMBYATCRROXLSJ-GOTSBHOMSA-N 1 2 478.549 3.131 50 0 JGAALO CCCCn1c(C[N@@H+]2CCC[C@@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009914929 195022786 /nfs/dbraw/zinc/02/27/86/195022786.db2.gz ZCQBDKKTULWVDJ-OAQYLSRUSA-N 1 2 460.582 3.410 50 0 JGAALO CCCCn1c(C[N@H+]2CCC[C@@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009914929 195022789 /nfs/dbraw/zinc/02/27/89/195022789.db2.gz ZCQBDKKTULWVDJ-OAQYLSRUSA-N 1 2 460.582 3.410 50 0 JGAALO COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1[nH+]ccn1C ZINC000012602033 195047358 /nfs/dbraw/zinc/04/73/58/195047358.db2.gz UTIUMDXTYWDNEM-HSZRJFAPSA-N 1 2 482.606 3.044 50 0 JGAALO COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1[nH+]ccn1C ZINC000012602013 195047409 /nfs/dbraw/zinc/04/74/09/195047409.db2.gz PFDGLUSIQYRAHN-XMMPIXPASA-N 1 2 496.633 3.352 50 0 JGAALO O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CC[NH+](Cc2ccsc2)CC1 ZINC000012624158 195058655 /nfs/dbraw/zinc/05/86/55/195058655.db2.gz RNQQBYFMWUUDMC-UHFFFAOYSA-N 1 2 474.435 3.454 50 0 JGAALO CCC[C@H](NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1ccccc1 ZINC000012633170 195065070 /nfs/dbraw/zinc/06/50/70/195065070.db2.gz FHPVMRZPORNNIQ-NQIIRXRSSA-N 1 2 476.668 3.156 50 0 JGAALO COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)n2C)cc1 ZINC000012691330 195088440 /nfs/dbraw/zinc/08/84/40/195088440.db2.gz YQOFDXAZHZKOPC-SFHVURJKSA-N 1 2 451.596 3.316 50 0 JGAALO C[N@H+](CC(=O)Nc1cccc(I)c1)Cc1ccccc1N1CCOCC1 ZINC000012767572 195115112 /nfs/dbraw/zinc/11/51/12/195115112.db2.gz ISMAKCLFBJJHAB-UHFFFAOYSA-N 1 2 465.335 3.198 50 0 JGAALO C[N@@H+](CC(=O)Nc1cccc(I)c1)Cc1ccccc1N1CCOCC1 ZINC000012767572 195115115 /nfs/dbraw/zinc/11/51/15/195115115.db2.gz ISMAKCLFBJJHAB-UHFFFAOYSA-N 1 2 465.335 3.198 50 0 JGAALO Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000012783267 195125732 /nfs/dbraw/zinc/12/57/32/195125732.db2.gz ZQNPKKIZLFSYJA-VAWYXSNFSA-N 1 2 467.589 3.188 50 0 JGAALO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012810281 195143952 /nfs/dbraw/zinc/14/39/52/195143952.db2.gz MYCKFSSMZFPPKS-JOCHJYFZSA-N 1 2 457.958 3.168 50 0 JGAALO O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012813724 195145896 /nfs/dbraw/zinc/14/58/96/195145896.db2.gz JOQUQIJBJFDDQC-QFIPXVFZSA-N 1 2 463.607 3.254 50 0 JGAALO O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012813724 195145899 /nfs/dbraw/zinc/14/58/99/195145899.db2.gz JOQUQIJBJFDDQC-QFIPXVFZSA-N 1 2 463.607 3.254 50 0 JGAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(F)c1 ZINC000020614414 195186478 /nfs/dbraw/zinc/18/64/78/195186478.db2.gz GOPBLZBXTAQCOT-QHCPKHFHSA-N 1 2 490.535 3.173 50 0 JGAALO Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1 ZINC000020614472 195186491 /nfs/dbraw/zinc/18/64/91/195186491.db2.gz BULRBPXTCNMRFZ-DEOSSOPVSA-N 1 2 486.572 3.342 50 0 JGAALO CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=S)NCC[NH+]3CCOCC3)ccc21 ZINC000020677061 195201845 /nfs/dbraw/zinc/20/18/45/195201845.db2.gz AIWVFNLFNSKNCN-UHFFFAOYSA-N 1 2 485.683 3.374 50 0 JGAALO Cc1ccc(C)c(N2CCN(C(=O)C[C@@H](C(=O)N3CCc4ccccc43)n3cc[nH+]c3)CC2)c1 ZINC000020682838 195204331 /nfs/dbraw/zinc/20/43/31/195204331.db2.gz HEENAXXNKJRHEJ-VWLOTQADSA-N 1 2 457.578 3.369 50 0 JGAALO Cc1cccc(N2CCN(C(=O)C[C@H](C(=O)N3CCc4ccccc43)n3cc[nH+]c3)C[C@@H]2C)c1 ZINC000020682807 195204355 /nfs/dbraw/zinc/20/43/55/195204355.db2.gz AFSNFKSLJZENIQ-SQJMNOBHSA-N 1 2 457.578 3.449 50 0 JGAALO Cc1ccc(S(=O)(=O)c2c(N)n(CCC[NH+]3CCOCC3)c3nc4ccccc4nc32)cc1 ZINC000020840237 195229943 /nfs/dbraw/zinc/22/99/43/195229943.db2.gz QBDHIGFGNUZOBU-UHFFFAOYSA-N 1 2 465.579 3.030 50 0 JGAALO O=CN1CC[NH+](Cc2ccc(OCC[C@@H]3CCCCN3C(=O)Cc3ccsc3)cc2)CC1 ZINC000020781895 195224892 /nfs/dbraw/zinc/22/48/92/195224892.db2.gz ATCGYLSIYVTEPO-QHCPKHFHSA-N 1 2 455.624 3.415 50 0 JGAALO C[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1)[NH+]1CCOCC1 ZINC000020907781 195245480 /nfs/dbraw/zinc/24/54/80/195245480.db2.gz HGHUGSSZQMJFRR-RDPSFJRHSA-N 1 2 469.651 3.391 50 0 JGAALO O=C(c1cncs1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000020910523 195245948 /nfs/dbraw/zinc/24/59/48/195245948.db2.gz JBRQZUWRKXVVSL-HXRGIAOBSA-N 1 2 450.608 3.243 50 0 JGAALO CN(C[C@H]1COCCO1)c1nc(-c2csc3ccccc23)ccc1C(=O)NCCn1cc[nH+]c1 ZINC000020912737 195246252 /nfs/dbraw/zinc/24/62/52/195246252.db2.gz ASPDBIJBXOGJRC-SFHVURJKSA-N 1 2 477.590 3.441 50 0 JGAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1 ZINC000020982298 195259140 /nfs/dbraw/zinc/25/91/40/195259140.db2.gz JATNIBSAEOSIQA-UHFFFAOYSA-N 1 2 491.057 3.003 50 0 JGAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc(OC)c(OC)c1 ZINC000020931999 195251545 /nfs/dbraw/zinc/25/15/45/195251545.db2.gz LNAXUGGSYOENJZ-LJQANCHMSA-N 1 2 472.538 3.212 50 0 JGAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc(OC)c(OC)c1 ZINC000020931999 195251548 /nfs/dbraw/zinc/25/15/48/195251548.db2.gz LNAXUGGSYOENJZ-LJQANCHMSA-N 1 2 472.538 3.212 50 0 JGAALO O=C(COC(=O)c1ccc(NC(=O)C2CC2)cc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000021467364 195302342 /nfs/dbraw/zinc/30/23/42/195302342.db2.gz BBNYONIEZIFCDB-UHFFFAOYSA-N 1 2 455.942 3.190 50 0 JGAALO Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1cc(C[NH+]2CCOCC2)cs1)c1ccc(F)cc1 ZINC000021887409 195325150 /nfs/dbraw/zinc/32/51/50/195325150.db2.gz KMMGSHKJKADJFL-UHFFFAOYSA-N 1 2 478.615 3.465 50 0 JGAALO CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000021935102 195336169 /nfs/dbraw/zinc/33/61/69/195336169.db2.gz GLMZXWMRWGUDMQ-AEYMSQMJSA-N 1 2 467.654 3.492 50 0 JGAALO CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000057449688 195342345 /nfs/dbraw/zinc/34/23/45/195342345.db2.gz SHYXZEFTGDAITG-UHFFFAOYSA-N 1 2 460.981 3.074 50 0 JGAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](CCCOc3ccc(F)cc3)CC2)cc1OCC ZINC000058023433 195363056 /nfs/dbraw/zinc/36/30/56/195363056.db2.gz XFDYKOHOMMEKTO-UHFFFAOYSA-N 1 2 466.575 3.399 50 0 JGAALO Cc1cccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1C ZINC000058136282 195365771 /nfs/dbraw/zinc/36/57/71/195365771.db2.gz HYMMRHKSFYIERX-VWLOTQADSA-N 1 2 457.578 3.317 50 0 JGAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1 ZINC000058136133 195365791 /nfs/dbraw/zinc/36/57/91/195365791.db2.gz DCGBOQFFBCUJLF-HSZRJFAPSA-N 1 2 463.969 3.353 50 0 JGAALO Cc1cccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1C ZINC000058136293 195365852 /nfs/dbraw/zinc/36/58/52/195365852.db2.gz HYMMRHKSFYIERX-RUZDIDTESA-N 1 2 457.578 3.317 50 0 JGAALO CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136531 195366085 /nfs/dbraw/zinc/36/60/85/195366085.db2.gz PFAHLFKXRXELSA-XMMPIXPASA-N 1 2 473.577 3.099 50 0 JGAALO CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000058136435 195366091 /nfs/dbraw/zinc/36/60/91/195366091.db2.gz FFFXJPBYEVGSKR-VWLOTQADSA-N 1 2 473.577 3.099 50 0 JGAALO 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CCOC(=O)N1CC[NH+]([C@H](c2ccccc2OC)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698165 520959352 /nfs/dbraw/zinc/95/93/52/520959352.db2.gz JBDQJDQTJVUUTD-XMMPIXPASA-N 1 2 481.549 3.376 50 0 JGAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1-c1nc(CC)no1 ZINC000046020160 521196183 /nfs/dbraw/zinc/19/61/83/521196183.db2.gz YJFZGEAHRLJURA-UHFFFAOYSA-N 1 2 456.568 3.204 50 0 JGAALO CC[N@@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207423 521456297 /nfs/dbraw/zinc/45/62/97/521456297.db2.gz PPUKWKVYRCGXFU-QGZVFWFLSA-N 1 2 473.595 3.428 50 0 JGAALO CC[N@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207423 521456306 /nfs/dbraw/zinc/45/63/06/521456306.db2.gz PPUKWKVYRCGXFU-QGZVFWFLSA-N 1 2 473.595 3.428 50 0 JGAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022798610 521548806 /nfs/dbraw/zinc/54/88/06/521548806.db2.gz LJOJSKFOKQRROZ-VWLOTQADSA-N 1 2 450.583 3.005 50 0 JGAALO 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CC(=O)Oc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000019943321 555561530 /nfs/dbraw/zinc/56/15/30/555561530.db2.gz NAZROVJFQAMOEW-HXUWFJFHSA-N 1 2 461.440 3.085 50 0 JGAALO COc1ccc(-c2coc3c(ccc4c3CN(CCC[NH+]3CCOCC3)CO4)c2=O)cc1OC ZINC000013690635 555584518 /nfs/dbraw/zinc/58/45/18/555584518.db2.gz ZUVYEDQGGJSOLW-UHFFFAOYSA-N 1 2 466.534 3.351 50 0 biogenic JGAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013878759 555637972 /nfs/dbraw/zinc/63/79/72/555637972.db2.gz GYGCOICDOPXLEJ-DEOSSOPVSA-N 1 2 495.986 3.170 50 0 JGAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCN3CCOCC3)cc12 ZINC000020138679 555662035 /nfs/dbraw/zinc/66/20/35/555662035.db2.gz JGYFMRIJSANWFQ-PMACEKPBSA-N 1 2 481.641 3.193 50 0 JGAALO Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1nc2ccccc2n1CC[NH+]1CCOCC1 ZINC000013959383 555662182 /nfs/dbraw/zinc/66/21/82/555662182.db2.gz RLKAMYVQWPMLOD-UHFFFAOYSA-N 1 2 456.856 3.027 50 0 JGAALO O=C(CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21)NCC[NH+]1CCOCC1 ZINC000020181056 555687598 /nfs/dbraw/zinc/68/75/98/555687598.db2.gz GHYRZZITTQRYDL-RCCKNPSSSA-N 1 2 457.983 3.268 50 0 JGAALO Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000014128914 555697968 /nfs/dbraw/zinc/69/79/68/555697968.db2.gz GZKAJEPCELWPAS-UHFFFAOYSA-N 1 2 493.629 3.236 50 0 JGAALO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@@H+](Cc2cc4c(cc2Cl)OCO4)CC3)c1 ZINC000020208300 555700487 /nfs/dbraw/zinc/70/04/87/555700487.db2.gz ICFUVFWPMNTJDP-HNNXBMFYSA-N 1 2 483.956 3.218 50 0 JGAALO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@H+](Cc2cc4c(cc2Cl)OCO4)CC3)c1 ZINC000020208300 555700488 /nfs/dbraw/zinc/70/04/88/555700488.db2.gz ICFUVFWPMNTJDP-HNNXBMFYSA-N 1 2 483.956 3.218 50 0 JGAALO COc1ccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC3CC3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000010398869 555705464 /nfs/dbraw/zinc/70/54/64/555705464.db2.gz HETOMKHRLBXQOD-HOTGVXAUSA-N 1 2 472.615 3.292 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)cc1 ZINC000010656286 555730707 /nfs/dbraw/zinc/73/07/07/555730707.db2.gz CWDGLKJPBCUSNY-JOCHJYFZSA-N 1 2 470.570 3.174 50 0 JGAALO O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)OCc1ccccc1 ZINC000010718713 555735928 /nfs/dbraw/zinc/73/59/28/555735928.db2.gz HGBFIKOLTNEXSA-DEOSSOPVSA-N 1 2 474.561 3.072 50 0 JGAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2[nH+]ccn2C)c1 ZINC000010748376 555737609 /nfs/dbraw/zinc/73/76/09/555737609.db2.gz HQDQGMXUUTZYRO-SFHVURJKSA-N 1 2 471.457 3.404 50 0 JGAALO CCc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCC[NH+]4CCOCC4)cc3)coc2c1 ZINC000014233414 555738432 /nfs/dbraw/zinc/73/84/32/555738432.db2.gz ASMBMKIVSJJSQP-UHFFFAOYSA-N 1 2 485.606 3.177 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000014246655 555749969 /nfs/dbraw/zinc/74/99/69/555749969.db2.gz DTSWRPVNJVCHRI-QFIPXVFZSA-N 1 2 492.041 3.236 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000020283472 555752808 /nfs/dbraw/zinc/75/28/08/555752808.db2.gz CQZGJHGNSMBNKU-JOCHJYFZSA-N 1 2 454.958 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@H+](CCOC)Cc2cccs2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020284051 555753498 /nfs/dbraw/zinc/75/34/98/555753498.db2.gz XGCASDQGCBQWCJ-NRFANRHFSA-N 1 2 489.594 3.085 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+](CCOC)Cc2cccs2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020284051 555753501 /nfs/dbraw/zinc/75/35/01/555753501.db2.gz XGCASDQGCBQWCJ-NRFANRHFSA-N 1 2 489.594 3.085 50 0 JGAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cc(OC)ccc2OC)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308366 555764355 /nfs/dbraw/zinc/76/43/55/555764355.db2.gz QBSDZCRRBHSYAQ-XMMPIXPASA-N 1 2 494.544 3.086 50 0 JGAALO Cc1ccc(OCc2c(C(=O)NC3CCCCC3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000020326458 555773149 /nfs/dbraw/zinc/77/31/49/555773149.db2.gz MMZARFZBJUWAHX-UHFFFAOYSA-N 1 2 467.610 3.439 50 0 JGAALO O=C(C[NH+]1CCC(NC(=O)c2cnn(Cc3ccccc3Cl)c2)CC1)Nc1ccccc1 ZINC000011526584 555785819 /nfs/dbraw/zinc/78/58/19/555785819.db2.gz NEBCBBCMEHBDPX-UHFFFAOYSA-N 1 2 451.958 3.418 50 0 JGAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1)c1cc2ccccc2o1 ZINC000011666044 555795932 /nfs/dbraw/zinc/79/59/32/555795932.db2.gz ITXQLHNUXMEOTH-UHFFFAOYSA-N 1 2 485.523 3.468 50 0 JGAALO COc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011718294 555805581 /nfs/dbraw/zinc/80/55/81/555805581.db2.gz ILBWJBNCPXERBC-ZDUSSCGKSA-N 1 2 458.005 3.180 50 0 JGAALO C[C@H]1Cc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2N1C(=O)C1CCC1 ZINC000020556735 555808227 /nfs/dbraw/zinc/80/82/27/555808227.db2.gz WTGJSLQJVASUDE-IBGZPJMESA-N 1 2 453.608 3.271 50 0 JGAALO Cc1c(Cl)cccc1Nc1nn2c(nc3cc(C(=O)NCC[NH+]4CCOCC4)ccc3c2=O)s1 ZINC000020562061 555813676 /nfs/dbraw/zinc/81/36/76/555813676.db2.gz OPSGDOLLBDAFCQ-UHFFFAOYSA-N 1 2 498.996 3.072 50 0 JGAALO O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000020562741 555814282 /nfs/dbraw/zinc/81/42/82/555814282.db2.gz MIZIRGZVYNJLRV-UHFFFAOYSA-N 1 2 495.649 3.340 50 0 JGAALO Cn1c(C2CCC2)nc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc(NC(=O)[C@@H]3CCCO3)c21 ZINC000011787520 555821542 /nfs/dbraw/zinc/82/15/42/555821542.db2.gz OWZQHJQDQRJMPS-QFIPXVFZSA-N 1 2 488.592 3.316 50 0 JGAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 ZINC000014537907 555827365 /nfs/dbraw/zinc/82/73/65/555827365.db2.gz WPEUFYIGYLGGPO-FCHUYYIVSA-N 1 2 455.990 3.007 50 0 JGAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 ZINC000014537907 555827367 /nfs/dbraw/zinc/82/73/67/555827367.db2.gz WPEUFYIGYLGGPO-FCHUYYIVSA-N 1 2 455.990 3.007 50 0 JGAALO COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)c3ccccc3-c3[nH]cc[nH+]3)CC2=O)c1 ZINC000014541946 555832675 /nfs/dbraw/zinc/83/26/75/555832675.db2.gz DJTAOPDSBBZCGC-QFIPXVFZSA-N 1 2 474.561 3.365 50 0 JGAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011858159 555837380 /nfs/dbraw/zinc/83/73/80/555837380.db2.gz YIKZKTQYWCNXJB-UHFFFAOYSA-N 1 2 465.597 3.017 50 0 JGAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)NC[C@H](c1ccccn1)N1CCOCC1 ZINC000014882131 555840850 /nfs/dbraw/zinc/84/08/50/555840850.db2.gz CCIZQPZKBCMHGM-ILBGXUMGSA-N 1 2 478.618 3.269 50 0 JGAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)NC[C@H](c1ccccn1)N1CCOCC1 ZINC000014882131 555840853 /nfs/dbraw/zinc/84/08/53/555840853.db2.gz CCIZQPZKBCMHGM-ILBGXUMGSA-N 1 2 478.618 3.269 50 0 JGAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000020600067 555841324 /nfs/dbraw/zinc/84/13/24/555841324.db2.gz YSPKEAKIEZCHHH-UHFFFAOYSA-N 1 2 483.515 3.132 50 0 JGAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000020600067 555841327 /nfs/dbraw/zinc/84/13/27/555841327.db2.gz YSPKEAKIEZCHHH-UHFFFAOYSA-N 1 2 483.515 3.132 50 0 JGAALO CC[NH+]1CCN(CCCNC(=O)C2CCC(Cn3c(=O)c4ccccc4[nH]c3=S)CC2)CC1 ZINC000020644778 555846595 /nfs/dbraw/zinc/84/65/95/555846595.db2.gz SKTQRHIAYYAEQC-UHFFFAOYSA-N 1 2 471.671 3.009 50 0 JGAALO CCN1CC[NH+](CCCNC(=O)C2CCC(Cn3c(=O)c4ccccc4[nH]c3=S)CC2)CC1 ZINC000020644778 555846597 /nfs/dbraw/zinc/84/65/97/555846597.db2.gz SKTQRHIAYYAEQC-UHFFFAOYSA-N 1 2 471.671 3.009 50 0 JGAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)cc2)CC1 ZINC000015004435 555849281 /nfs/dbraw/zinc/84/92/81/555849281.db2.gz IXJHAQCZJGASKN-QFIPXVFZSA-N 1 2 466.582 3.287 50 0 JGAALO COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)[NH+]1CCN(c2ncccn2)CC1 ZINC000015017605 555858661 /nfs/dbraw/zinc/85/86/61/555858661.db2.gz XYALGUKDVRVENS-UKILVPOCSA-N 1 2 457.534 3.074 50 0 JGAALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000011911945 555860003 /nfs/dbraw/zinc/86/00/03/555860003.db2.gz MCNJFMDHQRUCDC-JOCHJYFZSA-N 1 2 498.591 3.207 50 0 JGAALO C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CC[NH+](Cc2ccccn2)CC1)c1ccccc1 ZINC000022011917 555861723 /nfs/dbraw/zinc/86/17/23/555861723.db2.gz UXVSFGINVPFWAY-OAQYLSRUSA-N 1 2 457.578 3.329 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCc3sccc3[C@H]1c1ccccc1)C2=O ZINC000015034261 555865392 /nfs/dbraw/zinc/86/53/92/555865392.db2.gz MYNJZPWEEPAPKQ-BFDGSKQISA-N 1 2 452.580 3.228 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCc3sccc3[C@H]1c1ccccc1)C2=O ZINC000015034261 555865395 /nfs/dbraw/zinc/86/53/95/555865395.db2.gz MYNJZPWEEPAPKQ-BFDGSKQISA-N 1 2 452.580 3.228 50 0 JGAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@H+](Cc3cccc(F)c3)C2)nn1 ZINC000011963480 555870258 /nfs/dbraw/zinc/87/02/58/555870258.db2.gz XFTZHWOJLIWDRX-NQIIRXRSSA-N 1 2 469.542 3.380 50 0 JGAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)[N@@H+](Cc3cccc(F)c3)C2)nn1 ZINC000011963480 555870262 /nfs/dbraw/zinc/87/02/62/555870262.db2.gz XFTZHWOJLIWDRX-NQIIRXRSSA-N 1 2 469.542 3.380 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 ZINC000022225988 555885633 /nfs/dbraw/zinc/88/56/33/555885633.db2.gz OWWQOEQLSWBMSV-VWNXMTODSA-N 1 2 450.583 3.429 50 0 JGAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCCCCC3)[N@H+](Cc3ccc(SC)cc3)C2)nn1 ZINC000012035431 555888760 /nfs/dbraw/zinc/88/87/60/555888760.db2.gz SJZURLUDRIAXHG-NQIIRXRSSA-N 1 2 457.600 3.005 50 0 JGAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCCCCC3)[N@@H+](Cc3ccc(SC)cc3)C2)nn1 ZINC000012035431 555888762 /nfs/dbraw/zinc/88/87/62/555888762.db2.gz SJZURLUDRIAXHG-NQIIRXRSSA-N 1 2 457.600 3.005 50 0 JGAALO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)COc1ccccc1OC)CCO2 ZINC000012037946 555890988 /nfs/dbraw/zinc/89/09/88/555890988.db2.gz XXCXWWYRUWTMMD-OAQYLSRUSA-N 1 2 468.550 3.023 50 0 JGAALO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)COc1ccccc1OC)CCO2 ZINC000012037946 555890990 /nfs/dbraw/zinc/89/09/90/555890990.db2.gz XXCXWWYRUWTMMD-OAQYLSRUSA-N 1 2 468.550 3.023 50 0 JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)Nc4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415381 555907263 /nfs/dbraw/zinc/90/72/63/555907263.db2.gz BHNNKKGQCNXMPC-QFIPXVFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)Nc4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415381 555907266 /nfs/dbraw/zinc/90/72/66/555907266.db2.gz BHNNKKGQCNXMPC-QFIPXVFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO CC1CC[NH+](Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)CC1 ZINC000022324790 555921532 /nfs/dbraw/zinc/92/15/32/555921532.db2.gz VWIGWJFVSIEOGS-INIZCTEOSA-N 1 2 456.568 3.138 50 0 JGAALO CC1CC[NH+](Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)CC1 ZINC000022324794 555921636 /nfs/dbraw/zinc/92/16/36/555921636.db2.gz VWIGWJFVSIEOGS-MRXNPFEDSA-N 1 2 456.568 3.138 50 0 JGAALO O=C(Cc1ccc(Cl)cc1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012166397 555933180 /nfs/dbraw/zinc/93/31/80/555933180.db2.gz SNXKGECLZXESEB-OAQYLSRUSA-N 1 2 452.986 3.255 50 0 JGAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccccc1C(F)(F)F ZINC000022909070 555966419 /nfs/dbraw/zinc/96/64/19/555966419.db2.gz QPADKBPQIPMMME-UHFFFAOYSA-N 1 2 496.555 3.204 50 0 JGAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)CC1 ZINC000022912724 555967983 /nfs/dbraw/zinc/96/79/83/555967983.db2.gz ZRDNCVJWAUEHRN-UHFFFAOYSA-N 1 2 471.602 3.213 50 0 JGAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)CC1 ZINC000022912724 555967986 /nfs/dbraw/zinc/96/79/86/555967986.db2.gz ZRDNCVJWAUEHRN-UHFFFAOYSA-N 1 2 471.602 3.213 50 0 JGAALO C[C@@H](c1nc(N)nc(N(C)C)n1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022916780 555970543 /nfs/dbraw/zinc/97/05/43/555970543.db2.gz AUMXAAJMGAMPPP-INIZCTEOSA-N 1 2 453.541 3.266 50 0 JGAALO Cc1cc(I)ccc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022917145 555970663 /nfs/dbraw/zinc/97/06/63/555970663.db2.gz APTPOZUKRNFERN-UHFFFAOYSA-N 1 2 491.373 3.291 50 0 JGAALO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)ccc2S1 ZINC000015730937 555973077 /nfs/dbraw/zinc/97/30/77/555973077.db2.gz DULKLZQLOHJURK-KRWDZBQOSA-N 1 2 492.642 3.139 50 0 JGAALO O=C([C@@H]1COc2ccccc2O1)N1CC[NH+](C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000023242947 556033385 /nfs/dbraw/zinc/03/33/85/556033385.db2.gz VQBUYDBTMQJHRD-KCWPFWIISA-N 1 2 474.557 3.078 50 0 JGAALO CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C[NH+]1CCN(c2ccccc2O)CC1 ZINC000012556144 556042300 /nfs/dbraw/zinc/04/23/00/556042300.db2.gz WIJZCKMRNZSDKI-UHFFFAOYSA-N 1 2 484.906 3.284 50 0 JGAALO Cc1ccc(-c2noc(CCCSc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)n2)cc1F ZINC000012557810 556046518 /nfs/dbraw/zinc/04/65/18/556046518.db2.gz MQHPJJBAMVGAPY-UHFFFAOYSA-N 1 2 491.614 3.240 50 0 JGAALO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)N[C@H](C)c3cccs3)c(=O)[nH]2)CC1 ZINC000023338766 556047770 /nfs/dbraw/zinc/04/77/70/556047770.db2.gz BFKGSOGLYQAANS-QGZVFWFLSA-N 1 2 452.580 3.258 50 0 JGAALO CCOc1cc(C(=O)Nc2ccc(-c3cn4c([nH+]3)CCC4)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000012559004 556049373 /nfs/dbraw/zinc/04/93/73/556049373.db2.gz CUZMHHRULAAAJY-UHFFFAOYSA-N 1 2 490.560 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CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709439 556323880 /nfs/dbraw/zinc/32/38/80/556323880.db2.gz ZYEQMKKNAPFBNT-RUZDIDTESA-N 1 2 478.593 3.305 50 0 JGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013116888 556324573 /nfs/dbraw/zinc/32/45/73/556324573.db2.gz BVDLZIOMHAPQOU-HXUWFJFHSA-N 1 2 493.614 3.124 50 0 JGAALO Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@H+]4CCC[C@H](C)C4)cs3)C2=O)cc1 ZINC000028682609 556339968 /nfs/dbraw/zinc/33/99/68/556339968.db2.gz GSKTVOKQUUEDCA-HJPURHCSSA-N 1 2 455.584 3.089 50 0 JGAALO Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@@H+]4CCC[C@H](C)C4)cs3)C2=O)cc1 ZINC000028682609 556339970 /nfs/dbraw/zinc/33/99/70/556339970.db2.gz GSKTVOKQUUEDCA-HJPURHCSSA-N 1 2 455.584 3.089 50 0 JGAALO O[C@H](COc1c(F)cc(Br)cc1F)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019363093 556345339 /nfs/dbraw/zinc/34/53/39/556345339.db2.gz PYJNWICRSPNMBL-INIZCTEOSA-N 1 2 485.325 3.014 50 0 JGAALO COc1cc(OC)cc([C@@H](NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2[nH+]ccn2C)c1 ZINC000029131777 556347669 /nfs/dbraw/zinc/34/76/69/556347669.db2.gz ILHYXWWYAZXFKP-PUZCGUSASA-N 1 2 480.609 3.364 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2c(=O)cc(C)n3c2C[C@H](c2cccnc2)Sc2ccccc2-3)CC1 ZINC000019595647 556356572 /nfs/dbraw/zinc/35/65/72/556356572.db2.gz CBVCWZFRXBSCPA-RUZDIDTESA-N 1 2 490.629 3.335 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)c2)CC1 ZINC000029805884 556358028 /nfs/dbraw/zinc/35/80/28/556358028.db2.gz KQJOXTMPINNTLF-MRXNPFEDSA-N 1 2 496.427 3.181 50 0 JGAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1cccc(F)c1 ZINC000029832323 556358370 /nfs/dbraw/zinc/35/83/70/556358370.db2.gz YBRBPQUBXJIOJV-UHFFFAOYSA-N 1 2 460.358 3.468 50 0 JGAALO CCn1c(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nnc1-c1cccs1 ZINC000029989677 556361702 /nfs/dbraw/zinc/36/17/02/556361702.db2.gz WPSPNSBSRAQVEA-UHFFFAOYSA-N 1 2 457.625 3.342 50 0 JGAALO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000019741676 556364545 /nfs/dbraw/zinc/36/45/45/556364545.db2.gz HAMFKJJIDPUKQS-UHFFFAOYSA-N 1 2 479.527 3.392 50 0 JGAALO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000019741676 556364547 /nfs/dbraw/zinc/36/45/47/556364547.db2.gz HAMFKJJIDPUKQS-UHFFFAOYSA-N 1 2 479.527 3.392 50 0 JGAALO CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019744352 556365591 /nfs/dbraw/zinc/36/55/91/556365591.db2.gz UUXVJXYLYKORLX-NRFANRHFSA-N 1 2 471.945 3.439 50 0 JGAALO CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019744352 556365593 /nfs/dbraw/zinc/36/55/93/556365593.db2.gz UUXVJXYLYKORLX-NRFANRHFSA-N 1 2 471.945 3.439 50 0 JGAALO COc1ccc(CCNC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2Cc2ccccc2)cc1OC ZINC000013136429 556366943 /nfs/dbraw/zinc/36/69/43/556366943.db2.gz AAVPGIRRUONWDD-SFHVURJKSA-N 1 2 483.638 3.417 50 0 JGAALO Cc1cc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)n2ncnc2n1 ZINC000030591556 556368275 /nfs/dbraw/zinc/36/82/75/556368275.db2.gz VXHJSJWJJXTZIH-HXUWFJFHSA-N 1 2 471.565 3.161 50 0 JGAALO COc1cc2[nH+]cn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(N)=O)s3)c2cc1OC ZINC000019795632 556373953 /nfs/dbraw/zinc/37/39/53/556373953.db2.gz YYZTVTZCYVZGRB-UHFFFAOYSA-N 1 2 487.559 3.186 50 0 in-vitro JGAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019817474 556383813 /nfs/dbraw/zinc/38/38/13/556383813.db2.gz VFSATIXZFGSRGR-FQEVSTJZSA-N 1 2 487.482 3.304 50 0 JGAALO COc1c2c(c(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124451 556427256 /nfs/dbraw/zinc/42/72/56/556427256.db2.gz OFJHVXDNFBGYKT-UHFFFAOYSA-N 1 2 465.462 3.090 50 0 biogenic JGAALO COc1c2c(c(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124451 556427257 /nfs/dbraw/zinc/42/72/57/556427257.db2.gz OFJHVXDNFBGYKT-UHFFFAOYSA-N 1 2 465.462 3.090 50 0 biogenic JGAALO CCOC(=O)C1=C(C[NH+]2CCC(c3nc4ccccc4o3)CC2)NC(=O)N[C@H]1c1ccco1 ZINC000032759325 556487547 /nfs/dbraw/zinc/48/75/47/556487547.db2.gz QIHIAEGMFHBYHO-NRFANRHFSA-N 1 2 450.495 3.472 50 0 JGAALO CCc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CC[NH+](CC)CC4)c(F)cc3c2=O)cc1 ZINC000008596646 562944539 /nfs/dbraw/zinc/94/45/39/562944539.db2.gz XMFGJBTVWRUZST-UHFFFAOYSA-N 1 2 457.571 3.215 50 0 JGAALO COc1ccccc1N1CC[NH+]([C@H](CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1 ZINC000056896227 563206178 /nfs/dbraw/zinc/20/61/78/563206178.db2.gz AGNBJHMUTSKESE-JOCHJYFZSA-N 1 2 460.534 3.112 50 0 JGAALO O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945237 563206309 /nfs/dbraw/zinc/20/63/09/563206309.db2.gz PNBIHIMYHCCEFY-QHCPKHFHSA-N 1 2 450.583 3.266 50 0 JGAALO O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945206 569592633 /nfs/dbraw/zinc/59/26/33/569592633.db2.gz WRCQWDUEWNAKLH-HSZRJFAPSA-N 1 2 480.996 3.271 50 0 JGAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057050743 569594081 /nfs/dbraw/zinc/59/40/81/569594081.db2.gz ITXSMSFNUDYIEN-UHFFFAOYSA-N 1 2 454.502 3.253 50 0 JGAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057063865 569594271 /nfs/dbraw/zinc/59/42/71/569594271.db2.gz CMHZVLYHRUVAHF-INIZCTEOSA-N 1 2 466.538 3.121 50 0 JGAALO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)cc1 ZINC000057273845 569595462 /nfs/dbraw/zinc/59/54/62/569595462.db2.gz LZGGUFRDDLOZRX-UHFFFAOYSA-N 1 2 488.588 3.134 50 0 JGAALO COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)[C@@H](c3ccco3)C2)cc1 ZINC000057296717 569596011 /nfs/dbraw/zinc/59/60/11/569596011.db2.gz YGXCPYAKQNBHKE-XMMPIXPASA-N 1 2 460.534 3.494 50 0 JGAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 ZINC000008719366 569597464 /nfs/dbraw/zinc/59/74/64/569597464.db2.gz QAMJENZNOFMQKE-QGZVFWFLSA-N 1 2 451.445 3.013 50 0 JGAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 ZINC000008719366 569597466 /nfs/dbraw/zinc/59/74/66/569597466.db2.gz QAMJENZNOFMQKE-QGZVFWFLSA-N 1 2 451.445 3.013 50 0 JGAALO CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000008720716 569598182 /nfs/dbraw/zinc/59/81/82/569598182.db2.gz HVAUNPKWJMYTFN-FQEVSTJZSA-N 1 2 479.606 3.254 50 0 JGAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000008723901 569599452 /nfs/dbraw/zinc/59/94/52/569599452.db2.gz MEPXXDQZNYQABR-UHFFFAOYSA-N 1 2 451.552 3.365 50 0 JGAALO COC(=O)C1C(C[N@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414465 569599701 /nfs/dbraw/zinc/59/97/01/569599701.db2.gz VCBOOLGUKJDXCF-XMMPIXPASA-N 1 2 463.534 3.274 50 0 JGAALO COC(=O)C1C(C[N@@H+]2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414465 569599702 /nfs/dbraw/zinc/59/97/02/569599702.db2.gz VCBOOLGUKJDXCF-XMMPIXPASA-N 1 2 463.534 3.274 50 0 JGAALO COC(=O)C1=C(C[N@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414465 569599703 /nfs/dbraw/zinc/59/97/03/569599703.db2.gz VCBOOLGUKJDXCF-XMMPIXPASA-N 1 2 463.534 3.274 50 0 JGAALO COC(=O)C1=C(C[N@@H+]2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414465 569599705 /nfs/dbraw/zinc/59/97/05/569599705.db2.gz VCBOOLGUKJDXCF-XMMPIXPASA-N 1 2 463.534 3.274 50 0 JGAALO COC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl ZINC000057414946 569600330 /nfs/dbraw/zinc/60/03/30/569600330.db2.gz MDOOWICKLTXGCY-QFIPXVFZSA-N 1 2 454.958 3.252 50 0 JGAALO COC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000057415019 569600458 /nfs/dbraw/zinc/60/04/58/569600458.db2.gz NRCHGWMCXRABEB-JOCHJYFZSA-N 1 2 454.958 3.252 50 0 JGAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4C)CC3)C2C(=O)OC)cc1 ZINC000057415211 569600569 /nfs/dbraw/zinc/60/05/69/569600569.db2.gz IDYNAMYEJVYWAA-RUZDIDTESA-N 1 2 462.594 3.469 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415135 569600686 /nfs/dbraw/zinc/60/06/86/569600686.db2.gz HYCDDIITAXLZOG-JOCHJYFZSA-N 1 2 454.958 3.252 50 0 JGAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cc(C)ccc4C)CC3)C2C(=O)OC)cc1 ZINC000057415386 569600792 /nfs/dbraw/zinc/60/07/92/569600792.db2.gz VTINZVVOAWCINE-VWLOTQADSA-N 1 2 478.593 3.305 50 0 JGAALO C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000032970939 569603447 /nfs/dbraw/zinc/60/34/47/569603447.db2.gz AXGJROCRRJGGMU-SFHVURJKSA-N 1 2 467.595 3.214 50 0 JGAALO CN(Cc1[nH+]ccn1CC(F)(F)F)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000060376527 569608976 /nfs/dbraw/zinc/60/89/76/569608976.db2.gz CDKQRIHWPZDHPN-LBPRGKRZSA-N 1 2 459.266 3.219 50 0 JGAALO CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c2cc(OC)ccc2n1C ZINC000061950158 569609604 /nfs/dbraw/zinc/60/96/04/569609604.db2.gz HSUCKGVTZUSGLN-UHFFFAOYSA-N 1 2 450.539 3.124 50 0 JGAALO O=C(COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCCCn1cccn1 ZINC000062573931 569611411 /nfs/dbraw/zinc/61/14/11/569611411.db2.gz DRPVMGKPGGTHEU-HHHXNRCGSA-N 1 2 496.055 3.467 50 0 JGAALO COC(=O)CCCNC(=O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000062572084 569611440 /nfs/dbraw/zinc/61/14/40/569611440.db2.gz JBXGLJZQZHJPRW-AREMUKBSSA-N 1 2 488.028 3.133 50 0 JGAALO COc1cccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4cc(OC)cc(OC)c4)[nH]c(=O)c3C2)c1 ZINC000033331821 569624338 /nfs/dbraw/zinc/62/43/38/569624338.db2.gz WBKBVNPMQHXQGE-UHFFFAOYSA-N 1 2 496.589 3.497 50 0 JGAALO COc1cccc(C[N@H+]2CCc3nc(SCC(=O)Nc4cc(OC)cc(OC)c4)[nH]c(=O)c3C2)c1 ZINC000033331821 569624339 /nfs/dbraw/zinc/62/43/39/569624339.db2.gz WBKBVNPMQHXQGE-UHFFFAOYSA-N 1 2 496.589 3.497 50 0 JGAALO COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2OC)CC3)c1 ZINC000033331778 569624501 /nfs/dbraw/zinc/62/45/01/569624501.db2.gz MOUYCFBJUCLYAQ-UHFFFAOYSA-N 1 2 496.589 3.497 50 0 JGAALO COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2OC)CC3)c1 ZINC000033331778 569624503 /nfs/dbraw/zinc/62/45/03/569624503.db2.gz MOUYCFBJUCLYAQ-UHFFFAOYSA-N 1 2 496.589 3.497 50 0 JGAALO COc1ccc(OC)c([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000033703020 569631036 /nfs/dbraw/zinc/63/10/36/569631036.db2.gz ATZVKFSGZZVQBS-ZOTQCUMXSA-N 1 2 492.572 3.404 50 0 JGAALO O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000064847094 569638957 /nfs/dbraw/zinc/63/89/57/569638957.db2.gz LYOFRIYDYWHKCB-UHFFFAOYSA-N 1 2 473.637 3.208 50 0 JGAALO Cc1ccc(CN(C(=O)c2ccco2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000034675410 569641108 /nfs/dbraw/zinc/64/11/08/569641108.db2.gz AEYGDDUNNPYKSH-UHFFFAOYSA-N 1 2 461.562 3.426 50 0 JGAALO O=C(Cc1ccc(N(Cc2ccccc2)C(=O)COc2ccccc2)cc1)NCC[NH+]1CCOCC1 ZINC000034675436 569641122 /nfs/dbraw/zinc/64/11/22/569641122.db2.gz OQPVEBNBFALXCT-UHFFFAOYSA-N 1 2 487.600 3.290 50 0 JGAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1ccccc1)CC2 ZINC000034676776 569641589 /nfs/dbraw/zinc/64/15/89/569641589.db2.gz IDIMERANLKWNMZ-UHFFFAOYSA-N 1 2 456.594 3.458 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)Cc1cccs1)CC2 ZINC000034678650 569642499 /nfs/dbraw/zinc/64/24/99/569642499.db2.gz DANKWDLNMBWCJV-UHFFFAOYSA-N 1 2 480.613 3.197 50 0 JGAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000034721739 569652548 /nfs/dbraw/zinc/65/25/48/569652548.db2.gz HXFHKRCYRGMGFS-QPXQOZNCSA-N 1 2 466.335 3.189 50 0 biogenic JGAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000034721739 569652549 /nfs/dbraw/zinc/65/25/49/569652549.db2.gz HXFHKRCYRGMGFS-QPXQOZNCSA-N 1 2 466.335 3.189 50 0 biogenic JGAALO CCCOc1cccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]2)c1 ZINC000034765262 569658208 /nfs/dbraw/zinc/65/82/08/569658208.db2.gz MOADMKCIQUKJIE-UHFFFAOYSA-N 1 2 461.566 3.310 50 0 JGAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1cccc2ccccc21 ZINC000034892436 569669433 /nfs/dbraw/zinc/66/94/33/569669433.db2.gz IOQDICUYVVIUAJ-QGZVFWFLSA-N 1 2 470.620 3.290 50 0 JGAALO COc1ccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1Cl ZINC000065295457 569670232 /nfs/dbraw/zinc/67/02/32/569670232.db2.gz PYPPCZWLNPWUIH-UHFFFAOYSA-N 1 2 477.956 3.454 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2cnc(-c3ccc4c(c3)OCO4)nc2Nc2ccc(F)cc2)CC1 ZINC000034921943 569672769 /nfs/dbraw/zinc/67/27/69/569672769.db2.gz GWFWAEWQZYPQNZ-UHFFFAOYSA-N 1 2 479.512 3.159 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067689598 569689660 /nfs/dbraw/zinc/68/96/60/569689660.db2.gz YBRJSKXAXJGTCI-QHCPKHFHSA-N 1 2 484.984 3.260 50 0 JGAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2C(=O)OC)cc1 ZINC000067689673 569690003 /nfs/dbraw/zinc/69/00/03/569690003.db2.gz UJFRYDDDEJVHMC-QHCPKHFHSA-N 1 2 484.984 3.342 50 0 JGAALO C[C@H](C[NH+]1CCN(C(=O)[C@H](C)n2cnc3ccccc32)CC1)OC(=O)[C@@H](C)n1cnc2ccccc21 ZINC000069924239 569693827 /nfs/dbraw/zinc/69/38/27/569693827.db2.gz BUXWLKOGUWFXNN-QHAWAJNXSA-N 1 2 488.592 3.284 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000035559314 569703697 /nfs/dbraw/zinc/70/36/97/569703697.db2.gz OPWKMOVUZJYACX-RUZDIDTESA-N 1 2 490.629 3.417 50 0 JGAALO Cc1cc(=O)c(OCc2ccccc2Cl)cn1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000079485972 569707471 /nfs/dbraw/zinc/70/74/71/569707471.db2.gz RXHCYEBZBQZVRM-UHFFFAOYSA-N 1 2 452.942 3.133 50 0 JGAALO O=C(NCC[NH+]1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1ccc(F)cc1 ZINC000035768269 569710047 /nfs/dbraw/zinc/71/00/47/569710047.db2.gz NFVTZLXVGCEYTR-UHFFFAOYSA-N 1 2 459.978 3.473 50 0 JGAALO O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000095472386 569723780 /nfs/dbraw/zinc/72/37/80/569723780.db2.gz OUDAWFNHKGBMLT-LJQANCHMSA-N 1 2 459.381 3.498 50 0 JGAALO Cc1cccc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3cc(NC(=O)C4CC4)ccc32)c1 ZINC000095551914 569727672 /nfs/dbraw/zinc/72/76/72/569727672.db2.gz YKKZUOHGXQSFJL-UHFFFAOYSA-N 1 2 460.578 3.409 50 0 JGAALO CCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccco1)CC2 ZINC000095551130 569727710 /nfs/dbraw/zinc/72/77/10/569727710.db2.gz PVYJJHGJWVOCBY-UHFFFAOYSA-N 1 2 460.582 3.359 50 0 JGAALO CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1 ZINC000095851181 569729100 /nfs/dbraw/zinc/72/91/00/569729100.db2.gz ZKIOHDLNROTMGC-UHFFFAOYSA-N 1 2 482.566 3.124 50 0 JGAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)[nH+]1 ZINC000095925543 569730258 /nfs/dbraw/zinc/73/02/58/569730258.db2.gz XZEIQCXQTHFLKM-UHFFFAOYSA-N 1 2 490.633 3.325 50 0 JGAALO CCCN(C)c1cc(CC)nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)n1 ZINC000096211161 569738254 /nfs/dbraw/zinc/73/82/54/569738254.db2.gz FBUAJLIINDZMKH-UHFFFAOYSA-N 1 2 457.644 3.240 50 0 JGAALO CCCN(C)c1cc(CC)[nH+]c(SCc2cccc(C(=O)NCCN3CCOCC3)c2)n1 ZINC000096211161 569738255 /nfs/dbraw/zinc/73/82/55/569738255.db2.gz FBUAJLIINDZMKH-UHFFFAOYSA-N 1 2 457.644 3.240 50 0 JGAALO CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CC[NH+](Cc3ccc(Cl)s3)CC2)c1 ZINC000096662934 569742771 /nfs/dbraw/zinc/74/27/71/569742771.db2.gz UQWJTKKNQTZXPH-UHFFFAOYSA-N 1 2 462.424 3.215 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000035992860 569745166 /nfs/dbraw/zinc/74/51/66/569745166.db2.gz CQUHOROTBHUZID-XMMPIXPASA-N 1 2 494.567 3.187 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000035992860 569745167 /nfs/dbraw/zinc/74/51/67/569745167.db2.gz CQUHOROTBHUZID-XMMPIXPASA-N 1 2 494.567 3.187 50 0 JGAALO COc1ccc(-c2noc(CN3CC[NH+]([C@@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 ZINC000097550223 569745391 /nfs/dbraw/zinc/74/53/91/569745391.db2.gz GBBJEKXGILQCOG-SFHVURJKSA-N 1 2 467.545 3.049 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036005298 569747003 /nfs/dbraw/zinc/74/70/03/569747003.db2.gz GLXFEZOXNAOUMG-DEOSSOPVSA-N 1 2 482.625 3.151 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036005298 569747004 /nfs/dbraw/zinc/74/70/04/569747004.db2.gz GLXFEZOXNAOUMG-DEOSSOPVSA-N 1 2 482.625 3.151 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1C ZINC000036005356 569747081 /nfs/dbraw/zinc/74/70/81/569747081.db2.gz QRUANKOZNJBGIF-VWLOTQADSA-N 1 2 484.641 3.397 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1C ZINC000036005356 569747083 /nfs/dbraw/zinc/74/70/83/569747083.db2.gz QRUANKOZNJBGIF-VWLOTQADSA-N 1 2 484.641 3.397 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000036013881 569748740 /nfs/dbraw/zinc/74/87/40/569748740.db2.gz BAFJZCMMFQCNCR-QFIPXVFZSA-N 1 2 489.016 3.188 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000036013881 569748741 /nfs/dbraw/zinc/74/87/41/569748741.db2.gz BAFJZCMMFQCNCR-QFIPXVFZSA-N 1 2 489.016 3.188 50 0 JGAALO CC[C@@H](C)CN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 ZINC000036027396 569750954 /nfs/dbraw/zinc/75/09/54/569750954.db2.gz KBROWAJUGSZWKD-HYBUGGRVSA-N 1 2 485.650 3.265 50 0 JGAALO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(C2CC2)C1=O ZINC000036038416 569752391 /nfs/dbraw/zinc/75/23/91/569752391.db2.gz DSIBHDHTHVYFEZ-INIZCTEOSA-N 1 2 460.427 3.483 50 0 JGAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1 ZINC000100095087 569752878 /nfs/dbraw/zinc/75/28/78/569752878.db2.gz CZKZUUNBKBWNGN-AREMUKBSSA-N 1 2 497.595 3.493 50 0 JGAALO O=C(NCCC[NH+]1CCCCCC1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000036186926 569757021 /nfs/dbraw/zinc/75/70/21/569757021.db2.gz UZAJILJRXLQECW-UHFFFAOYSA-N 1 2 494.617 3.458 50 0 JGAALO O=C(NCc1ccc(F)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036253298 569758638 /nfs/dbraw/zinc/75/86/38/569758638.db2.gz KIUJXJCRBLXYRL-DEOSSOPVSA-N 1 2 467.541 3.187 50 0 JGAALO COc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc4c(c3)OCO4)C3CCCC3)CC2)c1 ZINC000036311951 569759858 /nfs/dbraw/zinc/75/98/58/569759858.db2.gz LDKHTHQHIIVNIA-XMMPIXPASA-N 1 2 465.550 3.379 50 0 JGAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc3c(c2)OCO3)CC1 ZINC000036344408 569766943 /nfs/dbraw/zinc/76/69/43/569766943.db2.gz FRSOOSWHMVDOKZ-JOCHJYFZSA-N 1 2 463.534 3.368 50 0 JGAALO COCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)CN1CCOCC1 ZINC000036346010 569768886 /nfs/dbraw/zinc/76/88/86/569768886.db2.gz PJDOVAJPYZJPDG-QHCPKHFHSA-N 1 2 498.599 3.254 50 0 JGAALO COCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)CN1CCOCC1 ZINC000036346010 569768888 /nfs/dbraw/zinc/76/88/88/569768888.db2.gz PJDOVAJPYZJPDG-QHCPKHFHSA-N 1 2 498.599 3.254 50 0 JGAALO COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)C[NH+]1CCOCC1 ZINC000036346010 569768889 /nfs/dbraw/zinc/76/88/89/569768889.db2.gz PJDOVAJPYZJPDG-QHCPKHFHSA-N 1 2 498.599 3.254 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1c([O-])c(C[NH+]3CCc4ccccc4C3)coc1=O)CC2 ZINC000100797118 569770192 /nfs/dbraw/zinc/77/01/92/569770192.db2.gz XYCONEYAUYTWQE-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1c([O-])c(C[NH+]3CCc4ccccc4C3)coc1=O)CC2 ZINC000100797118 569770193 /nfs/dbraw/zinc/77/01/93/569770193.db2.gz XYCONEYAUYTWQE-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[NH+](Cc1c([O-])c(C[N@@H+]3CCc4ccccc4C3)coc1=O)CC2 ZINC000100797118 569770194 /nfs/dbraw/zinc/77/01/94/569770194.db2.gz XYCONEYAUYTWQE-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[NH+](Cc1c([O-])c(C[N@H+]3CCc4ccccc4C3)coc1=O)CC2 ZINC000100797118 569770195 /nfs/dbraw/zinc/77/01/95/569770195.db2.gz XYCONEYAUYTWQE-UHFFFAOYSA-N 1 2 462.546 3.479 50 0 biogenic JGAALO Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CC[NH+](Cc5ccncc5)CC4)c12)OC(C)(C)CC3 ZINC000036370021 569773245 /nfs/dbraw/zinc/77/32/45/569773245.db2.gz QVRCOWHRERKQKF-UHFFFAOYSA-N 1 2 477.561 3.323 50 0 biogenic JGAALO Nc1c2c(nn1Cc1ccccc1)nc(NCC[NH+]1CCOCC1)nc2-c1cccc(F)c1F ZINC000037360080 569783844 /nfs/dbraw/zinc/78/38/44/569783844.db2.gz IHFCTVUDMOZZGW-UHFFFAOYSA-N 1 2 465.508 3.146 50 0 JGAALO Nc1c2c(nn1-c1ccc(F)cc1)nc(NCC[NH+]1CCOCC1)nc2-c1cccc(F)c1 ZINC000037361145 569784220 /nfs/dbraw/zinc/78/42/20/569784220.db2.gz JCCMUSAKWQKMFQ-UHFFFAOYSA-N 1 2 451.481 3.087 50 0 JGAALO Cc1ccccc1C(=O)N1CCc2[nH+]c(N(C)Cc3ccccc3)nc(N3CCOCC3)c2C1 ZINC000037580529 569796584 /nfs/dbraw/zinc/79/65/84/569796584.db2.gz HETPFDDVHCIZNO-UHFFFAOYSA-N 1 2 457.578 3.457 50 0 JGAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@@H](c1cccnc1)N1CCOCC1 ZINC000039354986 569809491 /nfs/dbraw/zinc/80/94/91/569809491.db2.gz NUMVRWVUSRGNHT-BDYUSTAISA-N 1 2 472.589 3.207 50 0 JGAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@@H](c1cccnc1)N1CCOCC1 ZINC000039354986 569809492 /nfs/dbraw/zinc/80/94/92/569809492.db2.gz NUMVRWVUSRGNHT-BDYUSTAISA-N 1 2 472.589 3.207 50 0 JGAALO Cc1cccc(C)c1Nc1sc(C(=O)Nc2ccccc2)c(N)c1C(=O)N1CC[NH+](C)CC1 ZINC000102192770 569810913 /nfs/dbraw/zinc/81/09/13/569810913.db2.gz KOYQMTCRPZALRA-JOCHJYFZSA-N 1 2 463.607 3.475 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000104920374 569847370 /nfs/dbraw/zinc/84/73/70/569847370.db2.gz RIHVIVHRGBOPCX-ISKFKSNPSA-N 1 2 488.554 3.021 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)Nc3cccc(C(C)=O)c3)co1)CC2 ZINC000049543427 569848356 /nfs/dbraw/zinc/84/83/56/569848356.db2.gz HKGCCVNQPQNCLC-UHFFFAOYSA-N 1 2 492.528 3.435 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)Nc3cccc(C(C)=O)c3)co1)CC2 ZINC000049543427 569848357 /nfs/dbraw/zinc/84/83/57/569848357.db2.gz HKGCCVNQPQNCLC-UHFFFAOYSA-N 1 2 492.528 3.435 50 0 biogenic JGAALO COc1ccc(NC(=O)COc2coc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 ZINC000049543462 569848388 /nfs/dbraw/zinc/84/83/88/569848388.db2.gz NUZUTWOUOPGVMY-UHFFFAOYSA-N 1 2 480.517 3.241 50 0 biogenic JGAALO COc1ccc(NC(=O)COc2coc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 ZINC000049543462 569848390 /nfs/dbraw/zinc/84/83/90/569848390.db2.gz NUZUTWOUOPGVMY-UHFFFAOYSA-N 1 2 480.517 3.241 50 0 biogenic JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Cl)C1 ZINC000049694056 569850226 /nfs/dbraw/zinc/85/02/26/569850226.db2.gz AAPGAXXADZRJJI-PABFRNLHSA-N 1 2 452.964 3.208 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3OCC)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318499 569851718 /nfs/dbraw/zinc/85/17/18/569851718.db2.gz VICSESCBRYEDTO-VWLOTQADSA-N 1 2 478.593 3.387 50 0 JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)OC(C)(C)C)cn3C2CC2)CC1 ZINC000051364284 569852155 /nfs/dbraw/zinc/85/21/55/569852155.db2.gz YXYMEJAPSHGYGT-UHFFFAOYSA-N 1 2 473.545 3.116 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3Cl)CC2)cc1F ZINC000170626234 569873413 /nfs/dbraw/zinc/87/34/13/569873413.db2.gz WDASQEKCSFABMT-UHFFFAOYSA-N 1 2 451.901 3.091 50 0 JGAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000226930567 570039264 /nfs/dbraw/zinc/03/92/64/570039264.db2.gz UCJPHJFDZLXZOD-SUWCGCSTSA-N 1 2 470.298 3.019 50 0 JGAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000226930567 570039266 /nfs/dbraw/zinc/03/92/66/570039266.db2.gz UCJPHJFDZLXZOD-SUWCGCSTSA-N 1 2 470.298 3.019 50 0 JGAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000229638624 570040856 /nfs/dbraw/zinc/04/08/56/570040856.db2.gz BIPPHLSJYQCISK-RDGPPVDQSA-N 1 2 453.292 3.138 50 0 JGAALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000229638624 570040858 /nfs/dbraw/zinc/04/08/58/570040858.db2.gz BIPPHLSJYQCISK-RDGPPVDQSA-N 1 2 453.292 3.138 50 0 JGAALO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 ZINC000239672805 570052725 /nfs/dbraw/zinc/05/27/25/570052725.db2.gz BVKJGENTVPRKLL-FPOVZHCZSA-N 1 2 458.603 3.161 50 0 JGAALO Cc1ccc(NC(=O)C[N@H+]2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 ZINC000239672805 570052726 /nfs/dbraw/zinc/05/27/26/570052726.db2.gz BVKJGENTVPRKLL-FPOVZHCZSA-N 1 2 458.603 3.161 50 0 JGAALO COc1ccccc1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000240626815 570053023 /nfs/dbraw/zinc/05/30/23/570053023.db2.gz HJFURHYONNNQIW-MZYLBHOOSA-N 1 2 478.593 3.017 50 0 JGAALO COC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000247834633 570069889 /nfs/dbraw/zinc/06/98/89/570069889.db2.gz IRQRMWMFPHXTOY-AUSIDOKSSA-N 1 2 488.581 3.495 50 0 JGAALO COC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000247834633 570069890 /nfs/dbraw/zinc/06/98/90/570069890.db2.gz IRQRMWMFPHXTOY-AUSIDOKSSA-N 1 2 488.581 3.495 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247888079 570070594 /nfs/dbraw/zinc/07/05/94/570070594.db2.gz LPDWBIJVQKPTEQ-LEWJJULVSA-N 1 2 472.328 3.433 50 0 JGAALO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247888079 570070596 /nfs/dbraw/zinc/07/05/96/570070596.db2.gz LPDWBIJVQKPTEQ-LEWJJULVSA-N 1 2 472.328 3.433 50 0 JGAALO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCC[N@@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000248341403 570078019 /nfs/dbraw/zinc/07/80/19/570078019.db2.gz YVJLMBZWDDLOBM-TUFLPTIASA-N 1 2 466.921 3.352 50 0 JGAALO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCC[N@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000248341403 570078021 /nfs/dbraw/zinc/07/80/21/570078021.db2.gz YVJLMBZWDDLOBM-TUFLPTIASA-N 1 2 466.921 3.352 50 0 JGAALO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000252383405 570080191 /nfs/dbraw/zinc/08/01/91/570080191.db2.gz YVJLMBZWDDLOBM-IVAOSVALSA-N 1 2 466.921 3.352 50 0 JGAALO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000252383405 570080192 /nfs/dbraw/zinc/08/01/92/570080192.db2.gz YVJLMBZWDDLOBM-IVAOSVALSA-N 1 2 466.921 3.352 50 0 JGAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2C2CC2)C1=O ZINC000252458612 570081164 /nfs/dbraw/zinc/08/11/64/570081164.db2.gz XANIGMAUFWBDJC-ZJSXRUAMSA-N 1 2 452.580 3.032 50 0 JGAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3sccc3[C@H]2C2CC2)C1=O ZINC000252458612 570081166 /nfs/dbraw/zinc/08/11/66/570081166.db2.gz XANIGMAUFWBDJC-ZJSXRUAMSA-N 1 2 452.580 3.032 50 0 JGAALO O=C(NCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1 ZINC000263618325 570173370 /nfs/dbraw/zinc/17/33/70/570173370.db2.gz SKBZVDGUKYBQFU-XMMPIXPASA-N 1 2 464.545 3.153 50 0 JGAALO O=C(CCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1 ZINC000263618094 570173415 /nfs/dbraw/zinc/17/34/15/570173415.db2.gz REXMUSCEEBSYBR-RUZDIDTESA-N 1 2 463.557 3.402 50 0 JGAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)NCCc5ccccc5)CC4)c3CO2)cc1 ZINC000263618608 570173520 /nfs/dbraw/zinc/17/35/20/570173520.db2.gz UPSFTVJJOOHQEK-SANMLTNESA-N 1 2 490.608 3.065 50 0 JGAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)CC1 ZINC000299756820 570174194 /nfs/dbraw/zinc/17/41/94/570174194.db2.gz GENIMUIAMTUCSI-UHFFFAOYSA-N 1 2 466.611 3.289 50 0 JGAALO Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O ZINC000299767636 570175487 /nfs/dbraw/zinc/17/54/87/570175487.db2.gz IMNXYZNPPNLOPK-AJTFRIOCSA-N 1 2 471.561 3.156 50 0 JGAALO COc1ccc(C[C@]2(CCC(=O)NCc3cn4c(cc(C)cc4C)[nH+]3)CCC(=O)N2)c(F)c1 ZINC000299770487 570175805 /nfs/dbraw/zinc/17/58/05/570175805.db2.gz USTRPEJRNGJPBO-VWLOTQADSA-N 1 2 452.530 3.387 50 0 JGAALO CC(NC1CC[NH+](Cc2ccccc2)CC1)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001298225 194082073 /nfs/dbraw/zinc/08/20/73/194082073.db2.gz DTACTYTXLNPNBY-LTGZKZEYSA-N 1 2 452.942 3.451 50 0 JGAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4cc(C)cc(C)c4)c1O)[N@H+](C)CC3)OCO2 ZINC000001321564 194084719 /nfs/dbraw/zinc/08/47/19/194084719.db2.gz MYDLFEGBHZPJQH-LJQANCHMSA-N 1 2 467.547 3.158 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4cc(C)cc(C)c4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001321564 194084722 /nfs/dbraw/zinc/08/47/22/194084722.db2.gz MYDLFEGBHZPJQH-LJQANCHMSA-N 1 2 467.547 3.158 50 0 biogenic JGAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)C[N@@H+](C)CC2 ZINC000003006892 194202082 /nfs/dbraw/zinc/20/20/82/194202082.db2.gz YSLAZJSLDZLCLQ-OAHLLOKOSA-N 1 2 491.635 3.338 50 0 JGAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)C[N@H+](C)CC2 ZINC000003006892 194202084 /nfs/dbraw/zinc/20/20/84/194202084.db2.gz YSLAZJSLDZLCLQ-OAHLLOKOSA-N 1 2 491.635 3.338 50 0 JGAALO C[C@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000003331119 194285718 /nfs/dbraw/zinc/28/57/18/194285718.db2.gz BHQRFNRWOKGJFU-MRXNPFEDSA-N 1 2 450.568 3.026 50 0 JGAALO C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cccc(Cl)c4)cn1c32 ZINC000003426265 194320131 /nfs/dbraw/zinc/32/01/31/194320131.db2.gz NMZKWWRUVIHJFC-OAHLLOKOSA-N 1 2 484.959 3.429 50 0 JGAALO CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)n2N)cc1 ZINC000009219786 194605262 /nfs/dbraw/zinc/60/52/62/194605262.db2.gz CQXQJYLXDZYTDP-HSZRJFAPSA-N 1 2 491.621 3.426 50 0 JGAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3csc(-c4ccccc4)n3)CC2)nc1)N1CCCC1 ZINC000009910224 195021264 /nfs/dbraw/zinc/02/12/64/195021264.db2.gz XJWFBCWJEGXYEK-UHFFFAOYSA-N 1 2 469.636 3.312 50 0 JGAALO CCCCn1c(C[N@@H+]2CCC[C@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009914931 195022827 /nfs/dbraw/zinc/02/28/27/195022827.db2.gz ZCQBDKKTULWVDJ-NRFANRHFSA-N 1 2 460.582 3.410 50 0 JGAALO CCCCn1c(C[N@H+]2CCC[C@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009914931 195022829 /nfs/dbraw/zinc/02/28/29/195022829.db2.gz ZCQBDKKTULWVDJ-NRFANRHFSA-N 1 2 460.582 3.410 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(F)c1 ZINC000012604417 195049199 /nfs/dbraw/zinc/04/91/99/195049199.db2.gz PXCAWIRFQAPCOR-LJQANCHMSA-N 1 2 485.313 3.214 50 0 JGAALO COc1ccccc1[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1[nH+]ccn1C ZINC000012627390 195059753 /nfs/dbraw/zinc/05/97/53/195059753.db2.gz OCNBGODQCKBLIU-HSZRJFAPSA-N 1 2 482.606 3.431 50 0 JGAALO CC[NH+]1CCN(c2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc32)CC1 ZINC000009969229 195042383 /nfs/dbraw/zinc/04/23/83/195042383.db2.gz SLNNHPRZCWGNTL-UHFFFAOYSA-N 1 2 470.624 3.437 50 0 JGAALO CCOc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)cc1S(=O)(=O)N1CCCCC1 ZINC000012599245 195044627 /nfs/dbraw/zinc/04/46/27/195044627.db2.gz BWXLMAMREDWEJM-NRFANRHFSA-N 1 2 474.627 3.374 50 0 JGAALO CCOc1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)cc1S(=O)(=O)N1CCCCC1 ZINC000012599245 195044629 /nfs/dbraw/zinc/04/46/29/195044629.db2.gz BWXLMAMREDWEJM-NRFANRHFSA-N 1 2 474.627 3.374 50 0 JGAALO COc1c2c(cc3c1[C@H](CC(=O)C[C@H]1c4c(cc5c(c4OC)OCO5)CC[N@H+]1C)N(C)CC3)OCO2 ZINC000012660550 195080357 /nfs/dbraw/zinc/08/03/57/195080357.db2.gz BQUMOXZORNFUAG-OALUTQOASA-N 1 2 496.560 3.269 50 0 biogenic JGAALO COc1c2c(cc3c1[C@H](CC(=O)C[C@H]1c4c(cc5c(c4OC)OCO5)CC[N@@H+]1C)N(C)CC3)OCO2 ZINC000012660550 195080359 /nfs/dbraw/zinc/08/03/59/195080359.db2.gz BQUMOXZORNFUAG-OALUTQOASA-N 1 2 496.560 3.269 50 0 biogenic JGAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)Cc1cccc(S(=O)(=O)N(C)C)c1 ZINC000012697940 195090781 /nfs/dbraw/zinc/09/07/81/195090781.db2.gz LTHBXZNSIIWCTD-UHFFFAOYSA-N 1 2 454.390 3.078 50 0 JGAALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)Cc1cccc(S(=O)(=O)N(C)C)c1 ZINC000012697940 195090783 /nfs/dbraw/zinc/09/07/83/195090783.db2.gz LTHBXZNSIIWCTD-UHFFFAOYSA-N 1 2 454.390 3.078 50 0 JGAALO O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012776295 195121182 /nfs/dbraw/zinc/12/11/82/195121182.db2.gz SLEIPVBDIGZZKB-UHFFFAOYSA-N 1 2 472.933 3.119 50 0 JGAALO Cc1cc(C)c(S(=O)(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(F)cc3)CC2)c(C)c1 ZINC000012847432 195153003 /nfs/dbraw/zinc/15/30/03/195153003.db2.gz GBRADNIJLNFKLY-UHFFFAOYSA-N 1 2 480.569 3.391 50 0 JGAALO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C[C@H](C)O1 ZINC000012891010 195172800 /nfs/dbraw/zinc/17/28/00/195172800.db2.gz SVEHJIGYNRTYQQ-HDICACEKSA-N 1 2 465.566 3.026 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)COc2ccc(Br)cc2F)cc1 ZINC000012905399 195179265 /nfs/dbraw/zinc/17/92/65/195179265.db2.gz JGSYHECNDPMASM-IBGZPJMESA-N 1 2 451.336 3.465 50 0 JGAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)N[C@H]1CCCc2ccccc21 ZINC000020678987 195203514 /nfs/dbraw/zinc/20/35/14/195203514.db2.gz GCHISYLAZFACKF-QHCPKHFHSA-N 1 2 486.707 3.341 50 0 JGAALO CC(=O)N1CCC(N(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(C)cc2Cl)CC1 ZINC000020728902 195208942 /nfs/dbraw/zinc/20/89/42/195208942.db2.gz RWKDNMBRELADEF-UHFFFAOYSA-N 1 2 453.052 3.380 50 0 JGAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n([C@H](C)CCc2ccccc2)c1O ZINC000020758013 195216962 /nfs/dbraw/zinc/21/69/62/195216962.db2.gz GTPZVCBYYMPSOY-IQMFZBJNSA-N 1 2 460.534 3.161 50 0 biogenic JGAALO CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O ZINC000020783319 195224866 /nfs/dbraw/zinc/22/48/66/195224866.db2.gz MFYNCWFLDCPOGL-DHZHZOJOSA-N 1 2 464.610 3.286 50 0 JGAALO O=C(c1cncs1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000020910518 195245791 /nfs/dbraw/zinc/24/57/91/195245791.db2.gz JBRQZUWRKXVVSL-XBGMYJNYSA-N 1 2 450.608 3.243 50 0 JGAALO COc1cc(OC)cc(C(=O)Nc2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cs2)c1 ZINC000020914030 195246093 /nfs/dbraw/zinc/24/60/93/195246093.db2.gz FPLAUNHUTPOYSS-UHFFFAOYSA-N 1 2 466.563 3.371 50 0 JGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)[C@H]4CC(=O)N(C5CCCCC5)C4)CC3)c2c1 ZINC000021173254 195289450 /nfs/dbraw/zinc/28/94/50/195289450.db2.gz ABNTUNNXERUKQT-FQEVSTJZSA-N 1 2 481.593 3.017 50 0 JGAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc(Cl)c(Cl)c1 ZINC000021264370 195292384 /nfs/dbraw/zinc/29/23/84/195292384.db2.gz OWQLCVUGFICPFB-UHFFFAOYSA-N 1 2 483.421 3.102 50 0 JGAALO O=C(CCNC(=O)c1ccc(F)cc1F)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000021384965 195300675 /nfs/dbraw/zinc/30/06/75/195300675.db2.gz SDKDRGHLNCQBPF-UHFFFAOYSA-N 1 2 455.427 3.448 50 0 JGAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1ccc2c(c1)CCC2 ZINC000021455609 195301671 /nfs/dbraw/zinc/30/16/71/195301671.db2.gz PNJFXNSPFAPNGA-UHFFFAOYSA-N 1 2 478.618 3.338 50 0 JGAALO COc1ccc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000021903114 195328994 /nfs/dbraw/zinc/32/89/94/195328994.db2.gz NXFLUNYEOMEWCV-LJQANCHMSA-N 1 2 457.552 3.430 50 0 JGAALO O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000021925875 195334152 /nfs/dbraw/zinc/33/41/52/195334152.db2.gz FJXSZYMJMHRMJN-UHFFFAOYSA-N 1 2 465.575 3.324 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000057478273 195343372 /nfs/dbraw/zinc/34/33/72/195343372.db2.gz HJFGXXRZQOHFIP-HSZRJFAPSA-N 1 2 452.530 3.127 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478424 195343964 /nfs/dbraw/zinc/34/39/64/195343964.db2.gz COPRSGFZFVRZMB-JOCHJYFZSA-N 1 2 486.613 3.409 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478424 195343967 /nfs/dbraw/zinc/34/39/67/195343967.db2.gz COPRSGFZFVRZMB-JOCHJYFZSA-N 1 2 486.613 3.409 50 0 JGAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1 ZINC000058136103 195365666 /nfs/dbraw/zinc/36/56/66/195365666.db2.gz ABPUTDTXFDSOPU-HSZRJFAPSA-N 1 2 463.969 3.353 50 0 JGAALO Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000058136404 195365927 /nfs/dbraw/zinc/36/59/27/195365927.db2.gz WBKYDYAWPCDTDO-RUZDIDTESA-N 1 2 457.578 3.317 50 0 JGAALO Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000058136789 195366374 /nfs/dbraw/zinc/36/63/74/195366374.db2.gz BQFOQGBOVKRFKP-RUZDIDTESA-N 1 2 475.568 3.456 50 0 JGAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058161259 195369229 /nfs/dbraw/zinc/36/92/29/195369229.db2.gz LMDPKDCJCUTDKG-LJQANCHMSA-N 1 2 474.602 3.150 50 0 JGAALO C[C@@H](C(=O)N1CCCc2c3cc(O)ccc3oc(=O)c21)[NH+]1CCN(c2ccccc2F)CC1 ZINC000058469139 195380006 /nfs/dbraw/zinc/38/00/06/195380006.db2.gz LHDABTIPTZWUNP-INIZCTEOSA-N 1 2 451.498 3.128 50 0 JGAALO CC(C)Cc1nnc(NC(=O)CCC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1 ZINC000020395204 519468107 /nfs/dbraw/zinc/46/81/07/519468107.db2.gz IHBGGLQGSLONQR-UHFFFAOYSA-N 1 2 450.008 3.453 50 0 JGAALO CC(=O)N1CCN(c2nc(SCc3cccc(C(=O)NCC4CC4)c3)[nH+]c(C)c2C)CC1 ZINC000036063021 519594362 /nfs/dbraw/zinc/59/43/62/519594362.db2.gz GYSJELHFLXATOO-UHFFFAOYSA-N 1 2 453.612 3.194 50 0 JGAALO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2cccc(-c3noc(CC(C)C)n3)c2)CC1 ZINC000022647579 519697073 /nfs/dbraw/zinc/69/70/73/519697073.db2.gz QGMHFASQFKQUOV-JOCHJYFZSA-N 1 2 455.603 3.130 50 0 JGAALO CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O ZINC000014968276 519901997 /nfs/dbraw/zinc/90/19/97/519901997.db2.gz GSOFWUUKKCAEOY-JTPHSUOKSA-N 1 2 450.583 3.040 50 0 JGAALO CCOC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206836 520154300 /nfs/dbraw/zinc/15/43/00/520154300.db2.gz OXSMCUQMLZYHSY-GOSISDBHSA-N 1 2 473.595 3.258 50 0 JGAALO CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206836 520154311 /nfs/dbraw/zinc/15/43/11/520154311.db2.gz OXSMCUQMLZYHSY-GOSISDBHSA-N 1 2 473.595 3.258 50 0 JGAALO CCOc1c(Br)cc(CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1OC ZINC000022791402 520590765 /nfs/dbraw/zinc/59/07/65/520590765.db2.gz IZDLBZODIGLZQO-HDICACEKSA-N 1 2 482.463 3.479 50 0 JGAALO CCCCNC(=O)c1cn(C(C)C)cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O ZINC000014985038 520688020 /nfs/dbraw/zinc/68/80/20/520688020.db2.gz NIHFWXLBFYNQNH-FMIVXFBMSA-N 1 2 464.610 3.430 50 0 JGAALO CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000016741864 520787209 /nfs/dbraw/zinc/78/72/09/520787209.db2.gz GSUCGCBNEJPXBB-DEOSSOPVSA-N 1 2 478.545 3.473 50 0 JGAALO CCOC(=O)N1CC[NH+]([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000022698152 520959147 /nfs/dbraw/zinc/95/91/47/520959147.db2.gz YZSGFTPKWFALEO-XMMPIXPASA-N 1 2 481.549 3.376 50 0 JGAALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 ZINC000022697935 520960041 /nfs/dbraw/zinc/96/00/41/520960041.db2.gz ZENDSNIHVVXALV-RUZDIDTESA-N 1 2 492.576 3.178 50 0 JGAALO CC1CCN(S(=O)(=O)c2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)ccc3c2)CC1 ZINC000021881941 521033943 /nfs/dbraw/zinc/03/39/43/521033943.db2.gz ZGSAHUIXPYIMIN-UHFFFAOYSA-N 1 2 451.596 3.377 50 0 JGAALO CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)cc1 ZINC000016638663 521134231 /nfs/dbraw/zinc/13/42/31/521134231.db2.gz WRJPXGBKTONWDM-UHFFFAOYSA-N 1 2 466.563 3.244 50 0 JGAALO CCCCc1ncc(C[NH+]2CCC3(CC2)C(=O)N(CCOC)C(=O)N3Cc2ccccc2)[nH]1 ZINC000014753610 521294860 /nfs/dbraw/zinc/29/48/60/521294860.db2.gz GUSNDHDMXSRHPG-UHFFFAOYSA-N 1 2 453.587 3.198 50 0 JGAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022798602 521543699 /nfs/dbraw/zinc/54/36/99/521543699.db2.gz LJOJSKFOKQRROZ-RUZDIDTESA-N 1 2 450.583 3.005 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(-c3nnc(-c4ccc(OC)cc4)o3)c2)CC1 ZINC000064988136 521690309 /nfs/dbraw/zinc/69/03/09/521690309.db2.gz LXOMJHIZGJMCEM-UHFFFAOYSA-N 1 2 462.959 3.392 50 0 JGAALO COc1cc(C[N@H+]2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)ccc1F ZINC000014880190 522398639 /nfs/dbraw/zinc/39/86/39/522398639.db2.gz YZRGUAMWZDMNNJ-KRWDZBQOSA-N 1 2 483.540 3.489 50 0 JGAALO COc1cc(C[N@@H+]2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)ccc1F ZINC000014880190 522398652 /nfs/dbraw/zinc/39/86/52/522398652.db2.gz YZRGUAMWZDMNNJ-KRWDZBQOSA-N 1 2 483.540 3.489 50 0 JGAALO COc1cc(C[N@H+]2CCc3c(C(=O)N(C)[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)ccc1F ZINC000014880192 522399164 /nfs/dbraw/zinc/39/91/64/522399164.db2.gz YZRGUAMWZDMNNJ-QGZVFWFLSA-N 1 2 483.540 3.489 50 0 JGAALO COc1cc(C[N@@H+]2CCc3c(C(=O)N(C)[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)ccc1F ZINC000014880192 522399174 /nfs/dbraw/zinc/39/91/74/522399174.db2.gz YZRGUAMWZDMNNJ-QGZVFWFLSA-N 1 2 483.540 3.489 50 0 JGAALO CN(CC(=O)Nc1ccccc1Br)C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000012517530 522518560 /nfs/dbraw/zinc/51/85/60/522518560.db2.gz NLWADEAFVLKRMI-UHFFFAOYSA-N 1 2 479.806 3.322 50 0 JGAALO COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000016741908 522970404 /nfs/dbraw/zinc/97/04/04/522970404.db2.gz XGGXKYDSLAUWIC-QHCPKHFHSA-N 1 2 464.518 3.083 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)Nc3ccccc3F)co1)CC2 ZINC000044900971 523032379 /nfs/dbraw/zinc/03/23/79/523032379.db2.gz UWIPTTHVMDXIOD-UHFFFAOYSA-N 1 2 468.481 3.372 50 0 JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)Nc3ccccc3F)co1)CC2 ZINC000044900971 523032384 /nfs/dbraw/zinc/03/23/84/523032384.db2.gz UWIPTTHVMDXIOD-UHFFFAOYSA-N 1 2 468.481 3.372 50 0 JGAALO COc1ccc(-n2nc(-c3n[nH]c(-c4ccccc4)n3)c(N3CCN(c4cccc[nH+]4)CC3)n2)cc1 ZINC000033435940 523340755 /nfs/dbraw/zinc/34/07/55/523340755.db2.gz JMNOSCDLEAACEY-UHFFFAOYSA-N 1 2 479.548 3.450 50 0 JGAALO CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000016839134 523487431 /nfs/dbraw/zinc/48/74/31/523487431.db2.gz RHBIXESUBQOAMX-UHFFFAOYSA-N 1 2 459.525 3.256 50 0 JGAALO CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)N2CC[NH+](Cc3noc4ccccc43)CC2)C1=O ZINC000021664376 523605577 /nfs/dbraw/zinc/60/55/77/523605577.db2.gz SLBLDUMGZUBMKT-FQEVSTJZSA-N 1 2 468.941 3.330 50 0 JGAALO CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CC[N@H+](Cc1ccc(NC(C)=O)s1)C2 ZINC000014733434 523611907 /nfs/dbraw/zinc/61/19/07/523611907.db2.gz JYEVQGOESLIALN-UHFFFAOYSA-N 1 2 492.649 3.444 50 0 JGAALO CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CC[N@@H+](Cc1ccc(NC(C)=O)s1)C2 ZINC000014733434 523611918 /nfs/dbraw/zinc/61/19/18/523611918.db2.gz JYEVQGOESLIALN-UHFFFAOYSA-N 1 2 492.649 3.444 50 0 JGAALO CN(C(=O)C[NH+]1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)c1ccccc1 ZINC000022798985 523821544 /nfs/dbraw/zinc/82/15/44/523821544.db2.gz XWSLMRKFUNZUIS-UHFFFAOYSA-N 1 2 479.631 3.494 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)CCCn3sc4ccccc4c3=O)CC2)c(OC)c1OC ZINC000020467423 524030432 /nfs/dbraw/zinc/03/04/32/524030432.db2.gz WDERBNWKYZGUBP-UHFFFAOYSA-N 1 2 485.606 3.213 50 0 JGAALO COc1ccc(C[NH+]2CCOCC2)cc1OCC[C@@H]1CCCCN1C(=O)c1cc(C)nn1C ZINC000014996181 524035791 /nfs/dbraw/zinc/03/57/91/524035791.db2.gz JKQWTPUNRHBAKY-NRFANRHFSA-N 1 2 456.587 3.033 50 0 JGAALO Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6cccc[nH+]6)CC5)CC4)nn32)c1 ZINC000033260235 524128125 /nfs/dbraw/zinc/12/81/25/524128125.db2.gz LAKYWRHANVJOIY-UHFFFAOYSA-N 1 2 482.592 3.060 50 0 JGAALO COc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000033600401 524160909 /nfs/dbraw/zinc/16/09/09/524160909.db2.gz OSNCQFIYXNSXLK-UHFFFAOYSA-N 1 2 482.606 3.212 50 0 JGAALO C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022796913 524281500 /nfs/dbraw/zinc/28/15/00/524281500.db2.gz DWOGLAVTOUHGKG-FQEVSTJZSA-N 1 2 452.624 3.405 50 0 JGAALO COc1ccc(F)cc1C[NH+]1CCN(CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1 ZINC000022790288 524310246 /nfs/dbraw/zinc/31/02/46/524310246.db2.gz SMZNSHNWANXECH-UHFFFAOYSA-N 1 2 451.546 3.393 50 0 JGAALO Cc1ccc(CN(C)C(=O)C[NH+]2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)o1 ZINC000022807631 524365782 /nfs/dbraw/zinc/36/57/82/524365782.db2.gz MWOVDGPEXFTCKT-UHFFFAOYSA-N 1 2 497.646 3.391 50 0 JGAALO Cc1ccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCc3ccco3)co2)c(C)c1 ZINC000036082854 524405246 /nfs/dbraw/zinc/40/52/46/524405246.db2.gz UPIIHXICLKVZKO-UHFFFAOYSA-N 1 2 452.555 3.149 50 0 JGAALO Cc1cc(C)cc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)s2)c1 ZINC000033031924 524454903 /nfs/dbraw/zinc/45/49/03/524454903.db2.gz XXODCSPQVNFMMV-UHFFFAOYSA-N 1 2 495.605 3.048 50 0 JGAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)NCc3ccccc3)[nH]c(=O)c2C1 ZINC000033331796 524456608 /nfs/dbraw/zinc/45/66/08/524456608.db2.gz NALQSLOQZDSITG-UHFFFAOYSA-N 1 2 450.564 3.158 50 0 JGAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)NCc3ccccc3)[nH]c(=O)c2C1 ZINC000033331796 524456617 /nfs/dbraw/zinc/45/66/17/524456617.db2.gz NALQSLOQZDSITG-UHFFFAOYSA-N 1 2 450.564 3.158 50 0 JGAALO COc1ccccc1CNc1cc(C(=O)NCCCn2cc[nH+]c2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014747036 524490497 /nfs/dbraw/zinc/49/04/97/524490497.db2.gz IYVYDHGUQUODOF-UHFFFAOYSA-N 1 2 497.621 3.108 50 0 JGAALO Cc1cc(C)n(Cc2c(C)onc2C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000033043096 524536932 /nfs/dbraw/zinc/53/69/32/524536932.db2.gz GEHGGSPSZBUASM-UHFFFAOYSA-N 1 2 456.978 3.050 50 0 JGAALO COc1cn(CC(=O)Nc2ccccc2C)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000022698706 524888002 /nfs/dbraw/zinc/88/80/02/524888002.db2.gz AWSHWCUWRYRMPI-UHFFFAOYSA-N 1 2 464.541 3.265 50 0 JGAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1 ZINC000022804228 524912390 /nfs/dbraw/zinc/91/23/90/524912390.db2.gz QIJNHHCSOQSEEL-RUZDIDTESA-N 1 2 494.636 3.240 50 0 JGAALO COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000012520745 525044715 /nfs/dbraw/zinc/04/47/15/525044715.db2.gz BDESMEBNORYNIY-UHFFFAOYSA-N 1 2 475.530 3.280 50 0 JGAALO Cc1cc(O)c([C@H](c2ccncc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 ZINC000022698366 525325643 /nfs/dbraw/zinc/32/56/43/525325643.db2.gz CMAOEYOHDIGWKN-VWLOTQADSA-N 1 2 457.534 3.205 50 0 JGAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000021849642 525493881 /nfs/dbraw/zinc/49/38/81/525493881.db2.gz FFQACODCOFYVOC-GOSISDBHSA-N 1 2 479.046 3.356 50 0 JGAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(-n3cnnn3)c2)s1 ZINC000020451887 525720733 /nfs/dbraw/zinc/72/07/33/525720733.db2.gz BNDIHPIHKXODTD-UHFFFAOYSA-N 1 2 488.573 3.386 50 0 JGAALO C[C@@]1(C(=O)NC2CCCCCC2)Cn2c3ccoc3cc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021811807 525794744 /nfs/dbraw/zinc/79/47/44/525794744.db2.gz VIIQJCDJQLHXNU-VWLOTQADSA-N 1 2 456.587 3.010 50 0 JGAALO Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000044803341 525841773 /nfs/dbraw/zinc/84/17/73/525841773.db2.gz YERSQSMASQEMSZ-UHFFFAOYSA-N 1 2 492.645 3.141 50 0 JGAALO Cc1ccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6cccc[nH+]6)CC5)CC4)nn32)cc1 ZINC000033260287 525861161 /nfs/dbraw/zinc/86/11/61/525861161.db2.gz KDNBPKZPVVCUNF-UHFFFAOYSA-N 1 2 482.592 3.060 50 0 JGAALO COc1cccc(CN2C[C@H](OCc3c(C)noc3C)C[N@H+](Cc3cccc(O)c3)CC2=O)c1 ZINC000014747089 525957466 /nfs/dbraw/zinc/95/74/66/525957466.db2.gz HTFJJAUWRWSRHS-XMMPIXPASA-N 1 2 465.550 3.435 50 0 JGAALO COc1cccc(CN2C[C@H](OCc3c(C)noc3C)C[N@@H+](Cc3cccc(O)c3)CC2=O)c1 ZINC000014747089 525957475 /nfs/dbraw/zinc/95/74/75/525957475.db2.gz HTFJJAUWRWSRHS-XMMPIXPASA-N 1 2 465.550 3.435 50 0 JGAALO Cc1c2cnn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 ZINC000020417196 525993695 /nfs/dbraw/zinc/99/36/95/525993695.db2.gz BIKIQFPVFZWGGR-UHFFFAOYSA-N 1 2 490.995 3.260 50 0 JGAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@H+](Cc2ccccc2OC)C3)c1 ZINC000014745312 526109489 /nfs/dbraw/zinc/10/94/89/526109489.db2.gz WJJCDCWUVQKJQI-QFIPXVFZSA-N 1 2 490.604 3.104 50 0 JGAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@@H+](Cc2ccccc2OC)C3)c1 ZINC000014745312 526109497 /nfs/dbraw/zinc/10/94/97/526109497.db2.gz WJJCDCWUVQKJQI-QFIPXVFZSA-N 1 2 490.604 3.104 50 0 JGAALO C[C@H](c1ccon1)N(C)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000014749451 526160518 /nfs/dbraw/zinc/16/05/18/526160518.db2.gz XBTWWJUSWYDJQH-GOSISDBHSA-N 1 2 468.579 3.111 50 0 JGAALO COc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2OC)CC3)c1 ZINC000020467754 526178413 /nfs/dbraw/zinc/17/84/13/526178413.db2.gz MTNHXAUKYUQVMK-UHFFFAOYSA-N 1 2 466.563 3.489 50 0 JGAALO COc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2OC)CC3)c1 ZINC000020467754 526178427 /nfs/dbraw/zinc/17/84/27/526178427.db2.gz MTNHXAUKYUQVMK-UHFFFAOYSA-N 1 2 466.563 3.489 50 0 JGAALO Cc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCC[NH+]3CCOCC3)c(Cl)nc2c1 ZINC000033435695 526223758 /nfs/dbraw/zinc/22/37/58/526223758.db2.gz ZXRRYYPQFJUSHQ-QJOMJCCJSA-N 1 2 478.980 3.416 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1 ZINC000020383155 526316549 /nfs/dbraw/zinc/31/65/49/526316549.db2.gz KFWUHDRLNJPMPY-UHFFFAOYSA-N 1 2 498.624 3.191 50 0 JGAALO O=C([C@@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1)N1CC[NH+](CCO)CC1 ZINC000019944106 526468873 /nfs/dbraw/zinc/46/88/73/526468873.db2.gz IUHFOIMUPLVDDB-HXUWFJFHSA-N 1 2 495.023 3.201 50 0 JGAALO O=C(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000022766725 526494811 /nfs/dbraw/zinc/49/48/11/526494811.db2.gz XGRYUQBVOCFFGG-NRFANRHFSA-N 1 2 463.559 3.374 50 0 JGAALO O=C(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000022766725 526494819 /nfs/dbraw/zinc/49/48/19/526494819.db2.gz XGRYUQBVOCFFGG-NRFANRHFSA-N 1 2 463.559 3.374 50 0 JGAALO Cc1nc(-c2ccc(C)cc2)sc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000065006395 526567010 /nfs/dbraw/zinc/56/70/10/526567010.db2.gz KUZSAHGNKKZQFA-UHFFFAOYSA-N 1 2 470.639 3.118 50 0 JGAALO O=C(c1ccc(Cn2c(=O)c3ccccc3[nH]c2=S)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036186912 526685165 /nfs/dbraw/zinc/68/51/65/526685165.db2.gz KCUQSBMAQCOPAA-UHFFFAOYSA-N 1 2 457.559 3.091 50 0 JGAALO O=C(C[NH+]1CCC(NC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1)Nc1ccccc1 ZINC000014847389 526728139 /nfs/dbraw/zinc/72/81/39/526728139.db2.gz JVUMGECVRCHYCA-UHFFFAOYSA-N 1 2 478.980 3.383 50 0 JGAALO O=C(CNC(=O)c1ccc(Br)o1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000016237491 526855548 /nfs/dbraw/zinc/85/55/48/526855548.db2.gz KLBYUQZOASDCER-UHFFFAOYSA-N 1 2 475.368 3.425 50 0 JGAALO O=C(CNC(=O)c1ccc(Br)o1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000016237491 526855555 /nfs/dbraw/zinc/85/55/55/526855555.db2.gz KLBYUQZOASDCER-UHFFFAOYSA-N 1 2 475.368 3.425 50 0 JGAALO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC[NH+](CCOc2ccccc2)CC1)c1cccs1 ZINC000023641888 526863988 /nfs/dbraw/zinc/86/39/88/526863988.db2.gz KHBFQWHKMCHBOX-QHCPKHFHSA-N 1 2 463.603 3.312 50 0 JGAALO O=C(N[C@H](C(=O)NCC[NH+]1CCOCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 ZINC000016381782 526989979 /nfs/dbraw/zinc/98/99/79/526989979.db2.gz SDQHIUIFUJZSII-VBSWXYJSSA-N 1 2 460.018 3.103 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)N1CCN(c2ccccc2F)CC1 ZINC000021810323 527057405 /nfs/dbraw/zinc/05/74/05/527057405.db2.gz XCTBOKTWMCKFPI-UHFFFAOYSA-N 1 2 493.608 3.321 50 0 JGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)N1CCN(c2ccccc2F)CC1 ZINC000021810323 527057406 /nfs/dbraw/zinc/05/74/06/527057406.db2.gz XCTBOKTWMCKFPI-UHFFFAOYSA-N 1 2 493.608 3.321 50 0 JGAALO Cc1[nH+]c2cc(NS(C)(=O)=O)cc(C(=O)N[C@H]3CCOC(C)(C)C3)c2n1Cc1ccccc1 ZINC000014988810 527129479 /nfs/dbraw/zinc/12/94/79/527129479.db2.gz UEARQTXAFWCMIE-SFHVURJKSA-N 1 2 470.595 3.452 50 0 JGAALO O=S(=O)(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000048302558 527221715 /nfs/dbraw/zinc/22/17/15/527221715.db2.gz CSJBVKQEBUDCAJ-QFIPXVFZSA-N 1 2 498.070 3.240 50 0 JGAALO O=S(=O)(c1cccc(F)c1)N1CC[NH+](C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 ZINC000016046065 527284248 /nfs/dbraw/zinc/28/42/48/527284248.db2.gz LWLHHDZLEADEMI-DEOSSOPVSA-N 1 2 484.593 3.299 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(Cl)cc1 ZINC000021601047 527464412 /nfs/dbraw/zinc/46/44/12/527464412.db2.gz BCTDYIYIWHSIRA-QFBILLFUSA-N 1 2 479.027 3.442 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F ZINC000012520795 527465062 /nfs/dbraw/zinc/46/50/62/527465062.db2.gz BPYAXBIDYUXJDF-OAQYLSRUSA-N 1 2 474.533 3.392 50 0 JGAALO O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000014138960 527646380 /nfs/dbraw/zinc/64/63/80/527646380.db2.gz GSGMLACAINTHKA-BUHFOSPRSA-N 1 2 483.616 3.378 50 0 JGAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002153262 554071070 /nfs/dbraw/zinc/07/10/70/554071070.db2.gz HUOOUVBWVWTFJT-UHFFFAOYSA-N 1 2 497.548 3.376 50 0 biogenic JGAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002153262 554071072 /nfs/dbraw/zinc/07/10/72/554071072.db2.gz HUOOUVBWVWTFJT-UHFFFAOYSA-N 1 2 497.548 3.376 50 0 biogenic JGAALO COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)N4CCN(c5cccc[nH+]5)CC4)c3=O)c2c1 ZINC000002690226 554285781 /nfs/dbraw/zinc/28/57/81/554285781.db2.gz FSCAFNWEQNCYNM-UHFFFAOYSA-N 1 2 492.605 3.463 50 0 JGAALO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003051960 554424750 /nfs/dbraw/zinc/42/47/50/554424750.db2.gz LSVWZLGUMMSISX-UHFFFAOYSA-N 1 2 472.998 3.213 50 0 JGAALO CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000004552306 554478617 /nfs/dbraw/zinc/47/86/17/554478617.db2.gz RMBYATCRROXLSJ-DHIUTWEWSA-N 1 2 478.549 3.131 50 0 JGAALO CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000004552306 554478622 /nfs/dbraw/zinc/47/86/22/554478622.db2.gz RMBYATCRROXLSJ-DHIUTWEWSA-N 1 2 478.549 3.131 50 0 JGAALO Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c(C)c1 ZINC000008813379 554695724 /nfs/dbraw/zinc/69/57/24/554695724.db2.gz MEKIZZHKKCGVTH-UHFFFAOYSA-N 1 2 484.666 3.440 50 0 JGAALO COc1ccc(C2=NN(C(=O)C[N@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000008850449 554747486 /nfs/dbraw/zinc/74/74/86/554747486.db2.gz HVVTVACVBLDTJL-HXOBKFHXSA-N 1 2 496.589 3.306 50 0 JGAALO COc1ccc(C2=NN(C(=O)C[N@@H+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccco3)C2)cc1 ZINC000008850449 554747488 /nfs/dbraw/zinc/74/74/88/554747488.db2.gz HVVTVACVBLDTJL-HXOBKFHXSA-N 1 2 496.589 3.306 50 0 JGAALO COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4cc[nH+]c4)CC(=O)N23)c1 ZINC000008917976 554813802 /nfs/dbraw/zinc/81/38/02/554813802.db2.gz IOWQGRRXZHHWQO-JYFHCDHNSA-N 1 2 469.545 3.148 50 0 biogenic JGAALO CCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009119140 554909512 /nfs/dbraw/zinc/90/95/12/554909512.db2.gz YPLGYWLRXIZIRM-UHFFFAOYSA-N 1 2 457.571 3.362 50 0 JGAALO O=C(Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O)NC[C@@H]1CCCO1 ZINC000009219111 554987955 /nfs/dbraw/zinc/98/79/55/554987955.db2.gz JJXNGVZXVFRZBC-INIZCTEOSA-N 1 2 472.636 3.468 50 0 JGAALO COc1cc(CCC(=O)Nc2c3ccccc3oc2C(=O)N2CCN(c3cccc[nH+]3)CC2)on1 ZINC000009251225 555024673 /nfs/dbraw/zinc/02/46/73/555024673.db2.gz AZQHSPCPIQPYQF-UHFFFAOYSA-N 1 2 475.505 3.358 50 0 JGAALO O=C(CSc1nccn1-c1ccc(Br)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009317903 555093121 /nfs/dbraw/zinc/09/31/21/555093121.db2.gz XVENFBHLTOVNGY-UHFFFAOYSA-N 1 2 458.385 3.471 50 0 JGAALO COc1ccc(OC)c(-n2c(O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c(=O)[nH]c2=S)c1 ZINC000009353077 555117688 /nfs/dbraw/zinc/11/76/88/555117688.db2.gz MFTINYYBTUCIMQ-FQEVSTJZSA-N 1 2 450.520 3.334 50 0 biogenic JGAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC ZINC000009464526 555236946 /nfs/dbraw/zinc/23/69/46/555236946.db2.gz XCLBDEZJTIABME-UHFFFAOYSA-N 1 2 456.568 3.421 50 0 JGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000009466711 555242933 /nfs/dbraw/zinc/24/29/33/555242933.db2.gz FZBZXKPLWOFWAP-IBGZPJMESA-N 1 2 485.635 3.256 50 0 JGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009466739 555243121 /nfs/dbraw/zinc/24/31/21/555243121.db2.gz XQBLRGPGRATJLE-UHFFFAOYSA-N 1 2 492.557 3.347 50 0 JGAALO CCn1c(C[N@H+](C)Cc2ccc(Cl)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009468053 555246754 /nfs/dbraw/zinc/24/67/54/555246754.db2.gz BEHZIOGOYSNUFL-UHFFFAOYSA-N 1 2 469.032 3.424 50 0 JGAALO CCn1c(C[N@@H+](C)Cc2ccc(Cl)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009468053 555246755 /nfs/dbraw/zinc/24/67/55/555246755.db2.gz BEHZIOGOYSNUFL-UHFFFAOYSA-N 1 2 469.032 3.424 50 0 JGAALO COc1ccc(CN2C(SCCCc3ccccc3)=[NH+][C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009485469 555262254 /nfs/dbraw/zinc/26/22/54/555262254.db2.gz TXERJNZRCSFHMJ-UXHICEINSA-N 1 2 460.621 3.407 50 0 JGAALO CC(C)NS(=O)(=O)Cc1ccccc1CNc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000009513541 555303954 /nfs/dbraw/zinc/30/39/54/555303954.db2.gz AYFJLPMCEGYJSL-UHFFFAOYSA-N 1 2 454.531 3.395 50 0 JGAALO O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000013164083 555363819 /nfs/dbraw/zinc/36/38/19/555363819.db2.gz VHWWFFZFXWEIOZ-UHFFFAOYSA-N 1 2 469.969 3.265 50 0 JGAALO COCCNC(=O)C[NH+]1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c32)CC1 ZINC000013164328 555364614 /nfs/dbraw/zinc/36/46/14/555364614.db2.gz CFKDBTJZVISXAN-UHFFFAOYSA-N 1 2 488.617 3.305 50 0 JGAALO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000009579704 555383924 /nfs/dbraw/zinc/38/39/24/555383924.db2.gz XSNJPVZZKWRPEU-JOCHJYFZSA-N 1 2 474.627 3.374 50 0 JGAALO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccn1C ZINC000009579704 555383928 /nfs/dbraw/zinc/38/39/28/555383928.db2.gz XSNJPVZZKWRPEU-JOCHJYFZSA-N 1 2 474.627 3.374 50 0 JGAALO Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2[nH]c(C[NH+]3CCCCC3)nc(=O)c12 ZINC000009671129 555389647 /nfs/dbraw/zinc/38/96/47/555389647.db2.gz IMVAJOKPYDYTMS-UHFFFAOYSA-N 1 2 451.596 3.241 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009672228 555393538 /nfs/dbraw/zinc/39/35/38/555393538.db2.gz XJRWDKCEQXLWNS-FQEVSTJZSA-N 1 2 470.595 3.415 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009672228 555393542 /nfs/dbraw/zinc/39/35/42/555393542.db2.gz XJRWDKCEQXLWNS-FQEVSTJZSA-N 1 2 470.595 3.415 50 0 JGAALO COc1ccc(F)c(C[N@H+]2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1 ZINC000019839006 555508211 /nfs/dbraw/zinc/50/82/11/555508211.db2.gz VHOFOARSCSMKCN-UHFFFAOYSA-N 1 2 471.554 3.054 50 0 JGAALO COc1ccc(F)c(C[N@@H+]2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1 ZINC000019839006 555508214 /nfs/dbraw/zinc/50/82/14/555508214.db2.gz VHOFOARSCSMKCN-UHFFFAOYSA-N 1 2 471.554 3.054 50 0 JGAALO COc1ccc(N2C(=O)C[C@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000013576731 555515857 /nfs/dbraw/zinc/51/58/57/555515857.db2.gz UDHUEOOLIGTWGK-FQEVSTJZSA-N 1 2 455.605 3.163 50 0 JGAALO Cc1ncsc1CCC(=O)N1CCC[C@@H](c2nc(SCC[NH+]3CCOCC3)ncc2C)C1 ZINC000019939906 555558285 /nfs/dbraw/zinc/55/82/85/555558285.db2.gz PWYWZRCYMMRFSH-LJQANCHMSA-N 1 2 475.684 3.313 50 0 JGAALO O=C(CSC1=[NH+][C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)Nc1cccc(Cl)c1 ZINC000013683513 555577258 /nfs/dbraw/zinc/57/72/58/555577258.db2.gz OERHYOUBBJGTQU-OALUTQOASA-N 1 2 464.012 3.092 50 0 JGAALO O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CC[NH+](CCc2ccncc2)CC1 ZINC000013723503 555599052 /nfs/dbraw/zinc/59/90/52/555599052.db2.gz QYCUFDRJNNCSHY-UHFFFAOYSA-N 1 2 485.540 3.326 50 0 biogenic JGAALO O=C(Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O)N1CCOCC1 ZINC000010028410 555600168 /nfs/dbraw/zinc/60/01/68/555600168.db2.gz YHRCZMCEVHZCRQ-UHFFFAOYSA-N 1 2 458.609 3.031 50 0 JGAALO COc1cc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5cccc[nH+]5)CC4)nc3C2)cc(OC)c1OC ZINC000020102247 555634614 /nfs/dbraw/zinc/63/46/14/555634614.db2.gz YJQFQWIWYMDUNX-GOSISDBHSA-N 1 2 489.576 3.445 50 0 JGAALO COc1ccc(OC)c(NC(=O)COc2coc(C[N@@H+]3CCc4ccccc4C3)cc2=O)c1 ZINC000010166355 555639409 /nfs/dbraw/zinc/63/94/09/555639409.db2.gz IMXASDGQEWMBDE-UHFFFAOYSA-N 1 2 450.491 3.233 50 0 JGAALO COc1ccc(OC)c(NC(=O)COc2coc(C[N@H+]3CCc4ccccc4C3)cc2=O)c1 ZINC000010166355 555639413 /nfs/dbraw/zinc/63/94/13/555639413.db2.gz IMXASDGQEWMBDE-UHFFFAOYSA-N 1 2 450.491 3.233 50 0 JGAALO CCc1cccc2sc(N(CC[NH+](C)C)C(=O)CS(=O)(=O)c3ccc(OC)cc3)nc21 ZINC000010219249 555652320 /nfs/dbraw/zinc/65/23/20/555652320.db2.gz JFYXTEZKMFZRKI-UHFFFAOYSA-N 1 2 461.609 3.236 50 0 JGAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCN3CCOCC3)cc12 ZINC000020138674 555661964 /nfs/dbraw/zinc/66/19/64/555661964.db2.gz JGYFMRIJSANWFQ-BGYRXZFFSA-N 1 2 481.641 3.193 50 0 JGAALO Cc1cc(N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)nc(C(C)C)[nH+]1 ZINC000014016765 555671236 /nfs/dbraw/zinc/67/12/36/555671236.db2.gz QSVFZNNFUGDMJD-UHFFFAOYSA-N 1 2 464.614 3.342 50 0 JGAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)NCc4ccccc4Cl)CC3)c2c1 ZINC000020213099 555707191 /nfs/dbraw/zinc/70/71/91/555707191.db2.gz ASKGNGXGBVALLC-UHFFFAOYSA-N 1 2 453.970 3.443 50 0 JGAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cccc2ccccc21 ZINC000014171540 555722903 /nfs/dbraw/zinc/72/29/03/555722903.db2.gz PVGAKTGWIGMUPM-UHFFFAOYSA-N 1 2 453.564 3.093 50 0 JGAALO C[C@H](NC(=O)C(=O)N1CCCCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289003 555759337 /nfs/dbraw/zinc/75/93/37/555759337.db2.gz QHWYBBLGSCRRNR-AVRDEDQJSA-N 1 2 458.603 3.268 50 0 JGAALO C[C@@H](NC(=O)C(=O)N1CCCCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288999 555759359 /nfs/dbraw/zinc/75/93/59/555759359.db2.gz QHWYBBLGSCRRNR-GCJKJVERSA-N 1 2 458.603 3.268 50 0 JGAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccco2)CC1 ZINC000020289704 555761210 /nfs/dbraw/zinc/76/12/10/555761210.db2.gz VSJIKVRNHUGLFL-JPYJTQIMSA-N 1 2 482.606 3.034 50 0 JGAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccco2)CC1 ZINC000020289708 555761324 /nfs/dbraw/zinc/76/13/24/555761324.db2.gz VSJIKVRNHUGLFL-WZONZLPQSA-N 1 2 482.606 3.034 50 0 JGAALO Cc1c(C(N)=O)sc(NC(=O)CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1C(=O)OC(C)C ZINC000020294950 555763176 /nfs/dbraw/zinc/76/31/76/555763176.db2.gz XHHHJIUCBQBLOV-UHFFFAOYSA-N 1 2 493.029 3.130 50 0 JGAALO COc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308346 555764502 /nfs/dbraw/zinc/76/45/02/555764502.db2.gz QVYJJELVQPQBTB-QHCPKHFHSA-N 1 2 464.518 3.078 50 0 JGAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1 ZINC000011665942 555795655 /nfs/dbraw/zinc/79/56/55/555795655.db2.gz SJWQAESMMRIBSJ-UHFFFAOYSA-N 1 2 461.957 3.236 50 0 JGAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)c1cc2ccccc2o1 ZINC000011666043 555795995 /nfs/dbraw/zinc/79/59/95/555795995.db2.gz JJVDAKYJFHUWEE-UHFFFAOYSA-N 1 2 467.533 3.329 50 0 JGAALO CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2C ZINC000011679031 555798842 /nfs/dbraw/zinc/79/88/42/555798842.db2.gz LSBAOXPNFLLWMY-UHFFFAOYSA-N 1 2 474.612 3.047 50 0 JGAALO O=C(c1cncc(NS(=O)(=O)c2ccc(Cl)cc2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020532755 555803491 /nfs/dbraw/zinc/80/34/91/555803491.db2.gz RZRYXFCWWIMOPR-UHFFFAOYSA-N 1 2 470.982 3.494 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1 ZINC000014402184 555807184 /nfs/dbraw/zinc/80/71/84/555807184.db2.gz IROJSKFGFCCYHB-QFIPXVFZSA-N 1 2 483.569 3.064 50 0 JGAALO CN1C(=O)Cc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc21 ZINC000020556725 555808162 /nfs/dbraw/zinc/80/81/62/555808162.db2.gz MOQYJCONGBHAFH-UHFFFAOYSA-N 1 2 461.587 3.301 50 0 JGAALO CN(Cc1ccco1)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000014540728 555830798 /nfs/dbraw/zinc/83/07/98/555830798.db2.gz NBCZGBAQYFFKEY-UHFFFAOYSA-N 1 2 453.564 3.155 50 0 JGAALO CCOc1ccccc1C[N@@H+]1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NC1CCCCCC1 ZINC000015003712 555848944 /nfs/dbraw/zinc/84/89/44/555848944.db2.gz HRBYPTUZAMSDCR-UNMCSNQZSA-N 1 2 469.586 3.118 50 0 JGAALO CCOc1ccccc1C[N@H+]1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NC1CCCCCC1 ZINC000015003712 555848947 /nfs/dbraw/zinc/84/89/47/555848947.db2.gz HRBYPTUZAMSDCR-UNMCSNQZSA-N 1 2 469.586 3.118 50 0 JGAALO Cc1ccc(OCc2c(C(=O)NCc3cccc(F)c3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000015005883 555850591 /nfs/dbraw/zinc/85/05/91/555850591.db2.gz RRQRVDLZWOIJPR-UHFFFAOYSA-N 1 2 493.579 3.445 50 0 JGAALO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1cnn(-c3ccccc3)c1)CC2 ZINC000015069566 555869464 /nfs/dbraw/zinc/86/94/64/555869464.db2.gz PSYMNPWLCMKYNG-LJQANCHMSA-N 1 2 487.560 3.185 50 0 JGAALO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@H+](Cc1cnn(-c3ccccc3)c1)CC2 ZINC000015069566 555869467 /nfs/dbraw/zinc/86/94/67/555869467.db2.gz PSYMNPWLCMKYNG-LJQANCHMSA-N 1 2 487.560 3.185 50 0 JGAALO CO[C@@H](C(=O)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)CC1)c1ccccc1 ZINC000015070103 555869808 /nfs/dbraw/zinc/86/98/08/555869808.db2.gz RIZIFEJCXJOBMF-LOSJGSFVSA-N 1 2 479.596 3.486 50 0 JGAALO CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NCC(C)(C)[NH+]4CCOCC4)n3C)cc2C1 ZINC000022090327 555873265 /nfs/dbraw/zinc/87/32/65/555873265.db2.gz IPBUPSWNGKONDP-INIZCTEOSA-N 1 2 477.700 3.378 50 0 JGAALO O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022186625 555882839 /nfs/dbraw/zinc/88/28/39/555882839.db2.gz ZGWJEXGSOXPVLV-UHFFFAOYSA-N 1 2 471.623 3.088 50 0 JGAALO COc1ccc(OCCSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000022226229 555885900 /nfs/dbraw/zinc/88/59/00/555885900.db2.gz VWDDGHGDMBBSHF-UHFFFAOYSA-N 1 2 455.580 3.299 50 0 JGAALO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000022227860 555886810 /nfs/dbraw/zinc/88/68/10/555886810.db2.gz PRYAVMHBKWCHQF-UHFFFAOYSA-N 1 2 455.609 3.170 50 0 JGAALO CN(CC(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)S(=O)(=O)c1ccc(F)cc1 ZINC000015317904 555897033 /nfs/dbraw/zinc/89/70/33/555897033.db2.gz MPSYFKMFCSIFHV-UHFFFAOYSA-N 1 2 474.583 3.100 50 0 JGAALO CN(CC(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)S(=O)(=O)c1ccc(F)cc1 ZINC000015317904 555897037 /nfs/dbraw/zinc/89/70/37/555897037.db2.gz MPSYFKMFCSIFHV-UHFFFAOYSA-N 1 2 474.583 3.100 50 0 JGAALO O=C(c1ccc(F)c(Cl)c1)N1CCC2(C[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012123269 555909529 /nfs/dbraw/zinc/90/95/29/555909529.db2.gz FMXGEEIYRJTFMJ-SFHVURJKSA-N 1 2 456.949 3.465 50 0 JGAALO Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)c12 ZINC000022281012 555917051 /nfs/dbraw/zinc/91/70/51/555917051.db2.gz RHWOFBZFWCLTKE-UHFFFAOYSA-N 1 2 497.602 3.448 50 0 JGAALO O=C(Cc1ccc(F)cc1Cl)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012150395 555922428 /nfs/dbraw/zinc/92/24/28/555922428.db2.gz QJSIJOHIIBFSJY-HXUWFJFHSA-N 1 2 470.976 3.394 50 0 JGAALO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2nc(-c4ccccc4)cs2)CC3)o1 ZINC000012212344 555943377 /nfs/dbraw/zinc/94/33/77/555943377.db2.gz IZVXZSLXNQVDID-UHFFFAOYSA-N 1 2 478.578 3.129 50 0 JGAALO COCc1ccc(C(=O)NCc2nnc3n2CC[N@H+](Cc2nc(-c4ccccc4)cs2)CC3)o1 ZINC000012212344 555943380 /nfs/dbraw/zinc/94/33/80/555943380.db2.gz IZVXZSLXNQVDID-UHFFFAOYSA-N 1 2 478.578 3.129 50 0 JGAALO CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1 ZINC000012226744 555944349 /nfs/dbraw/zinc/94/43/49/555944349.db2.gz UWOYOSBPJVXHGX-UHFFFAOYSA-N 1 2 461.609 3.454 50 0 JGAALO Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c(C)c1 ZINC000022909203 555966934 /nfs/dbraw/zinc/96/69/34/555966934.db2.gz ZUNMIZUEWNSKHA-UHFFFAOYSA-N 1 2 470.639 3.110 50 0 JGAALO 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C[C@@H](NC(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccc(-c2ccccc2)cc1 ZINC000022921691 555975406 /nfs/dbraw/zinc/97/54/06/555975406.db2.gz VUNPBUPPUZIIOW-OAQYLSRUSA-N 1 2 450.627 3.453 50 0 JGAALO C[C@@H](NC(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccc(-c2ccccc2)cc1 ZINC000022921691 555975410 /nfs/dbraw/zinc/97/54/10/555975410.db2.gz VUNPBUPPUZIIOW-OAQYLSRUSA-N 1 2 450.627 3.453 50 0 JGAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)N1CC[NH+](C3CCCCC3)CC1)c2=O ZINC000012415902 555977503 /nfs/dbraw/zinc/97/75/03/555977503.db2.gz GTEKJDMADQBDTM-UHFFFAOYSA-N 1 2 472.611 3.103 50 0 JGAALO CN(C(=O)C[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)C1=CCCC1 ZINC000022931362 555984507 /nfs/dbraw/zinc/98/45/07/555984507.db2.gz YGDLTGMTERDGDN-UHFFFAOYSA-N 1 2 458.912 3.441 50 0 JGAALO COc1ccccc1CNC(=O)[C@@H](C)[NH+]1CCN(Cc2ccc(Br)s2)CC1 ZINC000022934710 555986937 /nfs/dbraw/zinc/98/69/37/555986937.db2.gz HYTDHYMDYPIXRL-OAHLLOKOSA-N 1 2 452.418 3.342 50 0 JGAALO 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O=S(=O)(c1ccccc1)N1C[C@@H](C[NH+]2CCOCC2)[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034698684 569647756 /nfs/dbraw/zinc/64/77/56/569647756.db2.gz FDNPHDPVDGEDAQ-NQIIRXRSSA-N 1 2 454.514 3.442 50 0 JGAALO CCOc1ccc(-c2ccnc3c(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cnn32)cc1 ZINC000065026702 569651653 /nfs/dbraw/zinc/65/16/53/569651653.db2.gz AYJKMUWWZJQKJT-UHFFFAOYSA-N 1 2 485.544 3.482 50 0 JGAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(C(=O)Cc3ccccc3)C4)CC2)cc1 ZINC000034756129 569656512 /nfs/dbraw/zinc/65/65/12/569656512.db2.gz AMJYFOREAMYBPF-UHFFFAOYSA-N 1 2 470.621 3.305 50 0 JGAALO COc1ccc(-c2cn3c(CC(=O)N4CCN(c5cccc[nH+]5)CC4)csc3n2)cc1OC ZINC000065079514 569659349 /nfs/dbraw/zinc/65/93/49/569659349.db2.gz NMEXBFFPTOBRHM-UHFFFAOYSA-N 1 2 463.563 3.366 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204900 569677550 /nfs/dbraw/zinc/67/75/50/569677550.db2.gz QHIKMHPUQLKDGE-OAQYLSRUSA-N 1 2 458.921 3.082 50 0 JGAALO O=C([C@@H](c1ccccc1)[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCC1 ZINC000035355070 569681913 /nfs/dbraw/zinc/68/19/13/569681913.db2.gz SWCTVRNSOHOSHW-XMMPIXPASA-N 1 2 477.996 3.372 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nc4ccccc43)cc2)CC1 ZINC000035355428 569682052 /nfs/dbraw/zinc/68/20/52/569682052.db2.gz DRGJLEXZNOZINE-UHFFFAOYSA-N 1 2 450.564 3.301 50 0 JGAALO CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)ccn3n2)cc1 ZINC000067262360 569683045 /nfs/dbraw/zinc/68/30/45/569683045.db2.gz ZJHPFRVQXYMHHR-UHFFFAOYSA-N 1 2 470.577 3.420 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286686 569684131 /nfs/dbraw/zinc/68/41/31/569684131.db2.gz LZTVZGYJPGRYSA-XMMPIXPASA-N 1 2 465.550 3.323 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286686 569684132 /nfs/dbraw/zinc/68/41/32/569684132.db2.gz LZTVZGYJPGRYSA-XMMPIXPASA-N 1 2 465.550 3.323 50 0 JGAALO CCOC(=O)C1C(C[N@@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286686 569684133 /nfs/dbraw/zinc/68/41/33/569684133.db2.gz LZTVZGYJPGRYSA-XMMPIXPASA-N 1 2 465.550 3.323 50 0 JGAALO CCOC(=O)C1C(C[N@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286686 569684134 /nfs/dbraw/zinc/68/41/34/569684134.db2.gz LZTVZGYJPGRYSA-XMMPIXPASA-N 1 2 465.550 3.323 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286978 569684278 /nfs/dbraw/zinc/68/42/78/569684278.db2.gz LPLAHXXWZPVANB-QHCPKHFHSA-N 1 2 466.607 3.402 50 0 JGAALO COC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000067291599 569685902 /nfs/dbraw/zinc/68/59/02/569685902.db2.gz QYCNTZBOPOWMCW-UHFFFAOYSA-N 1 2 482.537 3.397 50 0 JGAALO COC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000067291599 569685903 /nfs/dbraw/zinc/68/59/03/569685903.db2.gz QYCNTZBOPOWMCW-UHFFFAOYSA-N 1 2 482.537 3.397 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067689591 569689774 /nfs/dbraw/zinc/68/97/74/569689774.db2.gz TXHLGMLGUJPEFO-VWLOTQADSA-N 1 2 494.592 3.006 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000067689620 569689831 /nfs/dbraw/zinc/68/98/31/569689831.db2.gz LWLCWVYHFVLGNM-QHCPKHFHSA-N 1 2 484.984 3.260 50 0 JGAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)C2C(=O)OC)cc1 ZINC000067689674 569689976 /nfs/dbraw/zinc/68/99/76/569689976.db2.gz SXKYLQRZIBRAIF-HSZRJFAPSA-N 1 2 484.984 3.342 50 0 JGAALO COc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)c(OC)c1 ZINC000035404553 569691559 /nfs/dbraw/zinc/69/15/59/569691559.db2.gz VNPQNYGOFFJIHS-UHFFFAOYSA-N 1 2 450.514 3.434 50 0 JGAALO COc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)c(OC)c1 ZINC000035404553 569691561 /nfs/dbraw/zinc/69/15/61/569691561.db2.gz VNPQNYGOFFJIHS-UHFFFAOYSA-N 1 2 450.514 3.434 50 0 JGAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[NH+]2CCC(C3OCCO3)CC2)sc2c1CC[C@H](C)C2 ZINC000069221912 569692605 /nfs/dbraw/zinc/69/26/05/569692605.db2.gz FRTMBWCTZMYPRX-LSDHHAIUSA-N 1 2 450.601 3.462 50 0 JGAALO CC[N@H+](CCCNC(=O)Cn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1cccc(C)c1 ZINC000035423811 569692961 /nfs/dbraw/zinc/69/29/61/569692961.db2.gz SXSYBEQNNMWFOM-UHFFFAOYSA-N 1 2 477.565 3.236 50 0 JGAALO CC[N@@H+](CCCNC(=O)Cn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1cccc(C)c1 ZINC000035423811 569692963 /nfs/dbraw/zinc/69/29/63/569692963.db2.gz SXSYBEQNNMWFOM-UHFFFAOYSA-N 1 2 477.565 3.236 50 0 JGAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C(C)(C)C)cc2)C(=O)N3)c(OC)c1 ZINC000035430816 569695121 /nfs/dbraw/zinc/69/51/21/569695121.db2.gz IPKSZWBVFFYZNY-UHFFFAOYSA-N 1 2 478.593 3.351 50 0 JGAALO CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000070036438 569695139 /nfs/dbraw/zinc/69/51/39/569695139.db2.gz NRQIFAXBVZSPMR-KXAIUKJUSA-N 1 2 497.680 3.371 50 0 JGAALO Cc1cccc(C)c1NC(=O)C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2 ZINC000035430755 569695165 /nfs/dbraw/zinc/69/51/65/569695165.db2.gz JULKNQPCKWGDIS-UHFFFAOYSA-N 1 2 469.383 3.416 50 0 JGAALO O=C(CCc1nc2onc(-c3ccc(F)cc3)c2c(N2CCCCC2)n1)NCCc1c[nH+]c[nH]1 ZINC000035526610 569698891 /nfs/dbraw/zinc/69/88/91/569698891.db2.gz ONOZOVHZCHRPHT-UHFFFAOYSA-N 1 2 463.517 3.429 50 0 JGAALO O=C(CCc1nc2onc(-c3ccc(F)cc3)c2c(N2CCCCC2)n1)NCCc1c[nH]c[nH+]1 ZINC000035526610 569698892 /nfs/dbraw/zinc/69/88/92/569698892.db2.gz ONOZOVHZCHRPHT-UHFFFAOYSA-N 1 2 463.517 3.429 50 0 JGAALO O=C([C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000072243085 569701092 /nfs/dbraw/zinc/70/10/92/569701092.db2.gz GWKVGUDNQWCPSU-DEOSSOPVSA-N 1 2 467.566 3.190 50 0 JGAALO Cc1c(C)c2cc(Cl)c(OCC(=O)N3CC[NH+](CCc4ccccn4)CC3)cc2oc1=O ZINC000079493843 569707639 /nfs/dbraw/zinc/70/76/39/569707639.db2.gz MOXSXKIKAZMGMH-UHFFFAOYSA-N 1 2 455.942 3.224 50 0 JGAALO C[N@@H+](CC(=O)Nc1cc2c(cc1Cl)OCCO2)C[C@H](c1cccs1)N1CCOCC1 ZINC000083859037 569708736 /nfs/dbraw/zinc/70/87/36/569708736.db2.gz CNEPZZOFVIGAMV-QGZVFWFLSA-N 1 2 451.976 3.117 50 0 JGAALO C[N@H+](CC(=O)Nc1cc2c(cc1Cl)OCCO2)C[C@H](c1cccs1)N1CCOCC1 ZINC000083859037 569708737 /nfs/dbraw/zinc/70/87/37/569708737.db2.gz CNEPZZOFVIGAMV-QGZVFWFLSA-N 1 2 451.976 3.117 50 0 JGAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1 ZINC000089858369 569720201 /nfs/dbraw/zinc/72/02/01/569720201.db2.gz ITGVMOHVFRGWAL-SIKLNZKXSA-N 1 2 498.567 3.467 50 0 JGAALO CCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000095851222 569729198 /nfs/dbraw/zinc/72/91/98/569729198.db2.gz BCGUGAQQWKTRCU-UHFFFAOYSA-N 1 2 491.013 3.177 50 0 JGAALO Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C(N2CC[NH+](C)CC2)C(=O)N(c2ccccc2F)C1=O ZINC000035960881 569736627 /nfs/dbraw/zinc/73/66/27/569736627.db2.gz MGDDHPWJKSPHDE-UHFFFAOYSA-N 1 2 495.942 3.211 50 0 JGAALO COc1cccc(Cn2cc[nH+]c2CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)c1 ZINC000035979962 569741616 /nfs/dbraw/zinc/74/16/16/569741616.db2.gz FWHPFHUXKZFLOL-UHFFFAOYSA-N 1 2 452.530 3.054 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000035992861 569745207 /nfs/dbraw/zinc/74/52/07/569745207.db2.gz CQUHOROTBHUZID-DEOSSOPVSA-N 1 2 494.567 3.187 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000035992861 569745208 /nfs/dbraw/zinc/74/52/08/569745208.db2.gz CQUHOROTBHUZID-DEOSSOPVSA-N 1 2 494.567 3.187 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1C ZINC000035993466 569745499 /nfs/dbraw/zinc/74/54/99/569745499.db2.gz AODUZRBNWMBBKS-QFIPXVFZSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1C ZINC000035993466 569745500 /nfs/dbraw/zinc/74/55/00/569745500.db2.gz AODUZRBNWMBBKS-QFIPXVFZSA-N 1 2 485.629 3.024 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036005454 569747058 /nfs/dbraw/zinc/74/70/58/569747058.db2.gz KWZNSSPIINCLKX-QHCPKHFHSA-N 1 2 499.656 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036005454 569747060 /nfs/dbraw/zinc/74/70/60/569747060.db2.gz KWZNSSPIINCLKX-QHCPKHFHSA-N 1 2 499.656 3.333 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1C ZINC000036005355 569747071 /nfs/dbraw/zinc/74/70/71/569747071.db2.gz QRUANKOZNJBGIF-RUZDIDTESA-N 1 2 484.641 3.397 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1C ZINC000036005355 569747073 /nfs/dbraw/zinc/74/70/73/569747073.db2.gz QRUANKOZNJBGIF-RUZDIDTESA-N 1 2 484.641 3.397 50 0 JGAALO CC[C@@H](C)CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccccc1)CC2 ZINC000036027378 569750890 /nfs/dbraw/zinc/75/08/90/569750890.db2.gz HXZITBJZVODUGG-OFNKIYASSA-N 1 2 455.624 3.257 50 0 JGAALO COc1ccc(CCN2C(=O)[C@H](CC(C)C)[NH2+]C23CCN(C(=O)NC(C)C)CC3)cc1OC ZINC000036029783 569751309 /nfs/dbraw/zinc/75/13/09/569751309.db2.gz DUXSSGJQSORYKV-FQEVSTJZSA-N 1 2 460.619 3.003 50 0 JGAALO COc1cccc(OC)c1C(=O)N1CC[NH+]([C@@H](C(=O)NCc2ccc(F)cc2)C2CCCC2)CC1 ZINC000036253313 569758674 /nfs/dbraw/zinc/75/86/74/569758674.db2.gz GBDPTXAAQOYMDX-RUZDIDTESA-N 1 2 483.584 3.476 50 0 JGAALO Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C[N@H+](Cc2ccccc2F)C2CC2)CC1 ZINC000036385068 569774046 /nfs/dbraw/zinc/77/40/46/569774046.db2.gz YTNMTCJNBJLSNK-UHFFFAOYSA-N 1 2 452.574 3.190 50 0 JGAALO Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C[N@@H+](Cc2ccccc2F)C2CC2)CC1 ZINC000036385068 569774047 /nfs/dbraw/zinc/77/40/47/569774047.db2.gz YTNMTCJNBJLSNK-UHFFFAOYSA-N 1 2 452.574 3.190 50 0 JGAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000037200165 569781519 /nfs/dbraw/zinc/78/15/19/569781519.db2.gz SGTYSVPLVNPRLV-SIBVEZHUSA-N 1 2 491.617 3.450 50 0 JGAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000037200165 569781520 /nfs/dbraw/zinc/78/15/20/569781520.db2.gz SGTYSVPLVNPRLV-SIBVEZHUSA-N 1 2 491.617 3.450 50 0 JGAALO Nc1c2c(nn1-c1ccc(F)cc1)nc(NCC[NH+]1CCOCC1)nc2-c1cccc(F)c1F ZINC000037361454 569784172 /nfs/dbraw/zinc/78/41/72/569784172.db2.gz CQNDXKLWPOWDEA-UHFFFAOYSA-N 1 2 469.471 3.226 50 0 JGAALO CCCN(CCC(=O)NCC[NH+]1CCOCC1)c1nc(-c2cccs2)nc2ccccc21 ZINC000037384461 569785614 /nfs/dbraw/zinc/78/56/14/569785614.db2.gz YILBRTYDCYWHIS-UHFFFAOYSA-N 1 2 453.612 3.413 50 0 JGAALO CCCC[C@H]1C[N@H+](CC(=O)NC[C@@H](c2ccccn2)N2CCOCC2)Cc2ccccc2O1 ZINC000039364246 569809455 /nfs/dbraw/zinc/80/94/55/569809455.db2.gz QLVBANFTXXFIOY-UPVQGACJSA-N 1 2 452.599 3.025 50 0 JGAALO CCCC[C@H]1C[N@@H+](CC(=O)NC[C@@H](c2ccccn2)N2CCOCC2)Cc2ccccc2O1 ZINC000039364246 569809456 /nfs/dbraw/zinc/80/94/56/569809456.db2.gz QLVBANFTXXFIOY-UPVQGACJSA-N 1 2 452.599 3.025 50 0 JGAALO O=C(NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)[C@@H](c1cccnc1)N1CCOCC1 ZINC000039356944 569809467 /nfs/dbraw/zinc/80/94/67/569809467.db2.gz APIXSYGITNHSHZ-KAYWLYCHSA-N 1 2 490.579 3.346 50 0 JGAALO O=C(NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)[C@@H](c1cccnc1)N1CCOCC1 ZINC000039356944 569809468 /nfs/dbraw/zinc/80/94/68/569809468.db2.gz APIXSYGITNHSHZ-KAYWLYCHSA-N 1 2 490.579 3.346 50 0 JGAALO COc1cc(/C=C2\Sc3nnc(C(F)F)n3N=C2C)ccc1OCC[NH+]1CCOCC1 ZINC000102224029 569811168 /nfs/dbraw/zinc/81/11/68/569811168.db2.gz KJLNAGMVDWPXTJ-ATVHPVEESA-N 1 2 451.499 3.306 50 0 JGAALO CC(C)N(C[C@H]1CCC[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1)C(=O)OC(C)(C)C ZINC000040152864 569820456 /nfs/dbraw/zinc/82/04/56/569820456.db2.gz NDQNOHVILKNAHH-IBGZPJMESA-N 1 2 496.674 3.233 50 0 JGAALO CC(C)N(C[C@H]1CCC[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1)C(=O)OC(C)(C)C ZINC000040152864 569820457 /nfs/dbraw/zinc/82/04/57/569820457.db2.gz NDQNOHVILKNAHH-IBGZPJMESA-N 1 2 496.674 3.233 50 0 JGAALO O=C(Nc1ccccn1)C1CC[NH+](CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1 ZINC000040155495 569820749 /nfs/dbraw/zinc/82/07/49/569820749.db2.gz XNWKYVMLZBPQAX-UHFFFAOYSA-N 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492.645 3.312 50 0 JGAALO C[C@H]1CCCC[N@@H+]1CCCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000105724317 569853356 /nfs/dbraw/zinc/85/33/56/569853356.db2.gz XSVNMCMUTASMJT-UGKGYDQZSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@H]1CCCC[N@H+]1CCCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000105724317 569853357 /nfs/dbraw/zinc/85/33/57/569853357.db2.gz XSVNMCMUTASMJT-UGKGYDQZSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@H]1CCCC[N@@H+]1CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000105724317 569853358 /nfs/dbraw/zinc/85/33/58/569853358.db2.gz XSVNMCMUTASMJT-UGKGYDQZSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@H]1CCCC[N@H+]1CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000105724317 569853359 /nfs/dbraw/zinc/85/33/59/569853359.db2.gz XSVNMCMUTASMJT-UGKGYDQZSA-N 1 2 499.681 3.493 50 0 JGAALO Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 ZINC000106531850 569854311 /nfs/dbraw/zinc/85/43/11/569854311.db2.gz OCEOSVMMVZINGH-OPAMFIHVSA-N 1 2 475.471 3.008 50 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CC[N@@H+](CCCNC(=O)c1ccc(C)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)c1ccccc1 ZINC000245380835 570067650 /nfs/dbraw/zinc/06/76/50/570067650.db2.gz OWOUMLXSBASUEV-FCHUYYIVSA-N 1 2 486.663 3.322 50 0 JGAALO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCC[N@@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000248341404 570078047 /nfs/dbraw/zinc/07/80/47/570078047.db2.gz YVJLMBZWDDLOBM-XSDIEEQYSA-N 1 2 466.921 3.352 50 0 JGAALO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCC[N@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000248341404 570078049 /nfs/dbraw/zinc/07/80/49/570078049.db2.gz YVJLMBZWDDLOBM-XSDIEEQYSA-N 1 2 466.921 3.352 50 0 JGAALO O=C([C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000252677950 570094027 /nfs/dbraw/zinc/09/40/27/570094027.db2.gz BLTIYAQRIMGPPY-ZHQRNNEGSA-N 1 2 471.605 3.456 50 0 JGAALO COC(=O)C[C@H](c1cccc(O)c1)c1oc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585708 570171227 /nfs/dbraw/zinc/17/12/27/570171227.db2.gz LNRIHPIAZYATQD-OAQYLSRUSA-N 1 2 495.528 3.322 50 0 JGAALO COC(=O)C[C@H](c1cccc(O)c1)c1oc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O ZINC000263585708 570171228 /nfs/dbraw/zinc/17/12/28/570171228.db2.gz LNRIHPIAZYATQD-OAQYLSRUSA-N 1 2 495.528 3.322 50 0 JGAALO O=C(Cc1c[nH]c2ccccc12)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1 ZINC000263616613 570173080 /nfs/dbraw/zinc/17/30/80/570173080.db2.gz JSAVPLGMULIUEN-AREMUKBSSA-N 1 2 488.567 3.493 50 0 JGAALO O=C(Nc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263616963 570173190 /nfs/dbraw/zinc/17/31/90/570173190.db2.gz LKASGLSQMGJRTA-QHCPKHFHSA-N 1 2 450.518 3.475 50 0 JGAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)NCCc5ccccc5)CC4)c3CO2)cc1 ZINC000263618607 570173524 /nfs/dbraw/zinc/17/35/24/570173524.db2.gz UPSFTVJJOOHQEK-AREMUKBSSA-N 1 2 490.608 3.065 50 0 JGAALO O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000299756489 570174165 /nfs/dbraw/zinc/17/41/65/570174165.db2.gz JBOULVQDKKPXBA-SANMLTNESA-N 1 2 474.586 3.079 50 0 JGAALO 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CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(=O)OC)CC2)cc1OC ZINC000022626357 126343961 /nfs/dbraw/zinc/34/39/61/126343961.db2.gz BDGXYTKHCGHRES-GOSISDBHSA-N 1 2 460.556 3.187 50 0 JGAALO c1ccc2oc(-c3ccc(Nc4nc(N5CCOCC5)[nH+]c(N5CCOCC5)n4)cc3)nc2c1 ZINC000001440161 194120928 /nfs/dbraw/zinc/12/09/28/194120928.db2.gz OTCABNWUAHMEDN-UHFFFAOYSA-N 1 2 459.510 3.097 50 0 JGAALO CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)cc1 ZINC000003006875 194202364 /nfs/dbraw/zinc/20/23/64/194202364.db2.gz ANMSDIKNWAXKFB-UHFFFAOYSA-N 1 2 479.624 3.196 50 0 JGAALO CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@H+](C)C3)cc1 ZINC000003006875 194202367 /nfs/dbraw/zinc/20/23/67/194202367.db2.gz ANMSDIKNWAXKFB-UHFFFAOYSA-N 1 2 479.624 3.196 50 0 JGAALO CCNc1nc(NNC(=S)Nc2sc3c(c2C(=O)OCC)CCCC3)nc(NCC)[nH+]1 ZINC000003251974 194252269 /nfs/dbraw/zinc/25/22/69/194252269.db2.gz SCHMAZOXUVXLRV-UHFFFAOYSA-N 1 2 464.621 3.166 50 0 JGAALO 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COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2ccccc2N(C)C)CC3)CC1 ZINC000019840318 555508620 /nfs/dbraw/zinc/50/86/20/555508620.db2.gz IPKZYAGXPVVHQZ-DEOSSOPVSA-N 1 2 490.648 3.348 50 0 JGAALO CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CC[NH+](CC)CC2)c2cc(Cl)ccc23)cc1 ZINC000009829992 555529145 /nfs/dbraw/zinc/52/91/45/555529145.db2.gz CHVOBWGZINBIHJ-UHFFFAOYSA-N 1 2 485.013 3.468 50 0 JGAALO CC1CC[NH+](Cc2nnc(SCC(=O)NC(=O)Nc3ccccc3)n2C[C@@H]2CCCO2)CC1 ZINC000019897554 555533309 /nfs/dbraw/zinc/53/33/09/555533309.db2.gz ABNYGCZKRVKEPC-IBGZPJMESA-N 1 2 472.615 3.129 50 0 JGAALO Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000019899237 555534725 /nfs/dbraw/zinc/53/47/25/555534725.db2.gz WLDZRSSFRQFCTQ-UHFFFAOYSA-N 1 2 467.961 3.206 50 0 JGAALO O=C(NCC[NH+]1CCN(C(=O)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1 ZINC000019899285 555534854 /nfs/dbraw/zinc/53/48/54/555534854.db2.gz WWGMPTBYVSNABN-UHFFFAOYSA-N 1 2 495.215 3.399 50 0 JGAALO 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COc1ccc([C@H]2NC3=[NH+]CN(Cc4ccccn4)CN3c3nc4ccccc4n32)cc1OC ZINC000020101746 555634397 /nfs/dbraw/zinc/63/43/97/555634397.db2.gz LBSIUBVGQHKSHL-QHCPKHFHSA-N 1 2 455.522 3.192 50 0 JGAALO C[C@@H]1CCC[C@H](NC(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)[C@@H]1C ZINC000020107553 555641593 /nfs/dbraw/zinc/64/15/93/555641593.db2.gz HQRUSNSJPXMFNZ-SBHAEUEKSA-N 1 2 466.717 3.088 50 0 JGAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000014019742 555672322 /nfs/dbraw/zinc/67/23/22/555672322.db2.gz KPDBNCXYKOVVPY-UHFFFAOYSA-N 1 2 481.622 3.177 50 0 JGAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000014019742 555672324 /nfs/dbraw/zinc/67/23/24/555672324.db2.gz KPDBNCXYKOVVPY-UHFFFAOYSA-N 1 2 481.622 3.177 50 0 JGAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 ZINC000014019579 555672422 /nfs/dbraw/zinc/67/24/22/555672422.db2.gz VWUKEVHEZPAMED-VWLOTQADSA-N 1 2 458.518 3.460 50 0 JGAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 ZINC000014019579 555672424 /nfs/dbraw/zinc/67/24/24/555672424.db2.gz VWUKEVHEZPAMED-VWLOTQADSA-N 1 2 458.518 3.460 50 0 JGAALO CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000014095049 555687685 /nfs/dbraw/zinc/68/76/85/555687685.db2.gz HMCDUXGBEIPBFW-NRFANRHFSA-N 1 2 482.071 3.084 50 0 JGAALO COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020190273 555691507 /nfs/dbraw/zinc/69/15/07/555691507.db2.gz QEIDJICYAZGAOT-UHFFFAOYSA-N 1 2 464.385 3.417 50 0 JGAALO COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000014117479 555692756 /nfs/dbraw/zinc/69/27/56/555692756.db2.gz WSQNZJNXIKNOCR-LJQANCHMSA-N 1 2 459.550 3.492 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214402 555709437 /nfs/dbraw/zinc/70/94/37/555709437.db2.gz ORCAMNLZJCICQH-VWLOTQADSA-N 1 2 478.593 3.467 50 0 JGAALO 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C[C@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1Cc1ccccc1)[NH+](C)C ZINC000006498317 554546736 /nfs/dbraw/zinc/54/67/36/554546736.db2.gz JNNSFNBXPZUORX-CQSZACIVSA-N 1 2 451.556 3.262 50 0 JGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008894514 554783805 /nfs/dbraw/zinc/78/38/05/554783805.db2.gz SNTDHYDOBJXYEN-LJQANCHMSA-N 1 2 479.587 3.128 50 0 JGAALO COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCn3cc[nH+]c3)CC(=O)N21 ZINC000008918542 554815297 /nfs/dbraw/zinc/81/52/97/554815297.db2.gz VCMLSNZOEQJSJU-NVQXNPDNSA-N 1 2 469.545 3.148 50 0 biogenic JGAALO CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](Cc2[nH]cc[nH+]2)c2ccccc2)cc1 ZINC000009112708 554900275 /nfs/dbraw/zinc/90/02/75/554900275.db2.gz RFRXODLUCYRVGL-QFIPXVFZSA-N 1 2 468.579 3.113 50 0 JGAALO Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4cccc[nH+]4)CC2)c2ccccc23)cc1 ZINC000009152442 554940499 /nfs/dbraw/zinc/94/04/99/554940499.db2.gz XGVLFRWDLCTLLZ-UHFFFAOYSA-N 1 2 485.573 3.140 50 0 JGAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Br)cc32)c(C)c1 ZINC000009185005 554957015 /nfs/dbraw/zinc/95/70/15/554957015.db2.gz VTJYMRPSTHWBLE-CMCWBKRRSA-N 1 2 480.362 3.497 50 0 JGAALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Br)cc32)c(C)c1 ZINC000009185005 554957018 /nfs/dbraw/zinc/95/70/18/554957018.db2.gz VTJYMRPSTHWBLE-CMCWBKRRSA-N 1 2 480.362 3.497 50 0 JGAALO O=C(NCCCn1cc[nH+]c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000009410898 555177845 /nfs/dbraw/zinc/17/78/45/555177845.db2.gz YWYSDEFRXHIOIR-KBXCAEBGSA-N 1 2 462.432 3.289 50 0 JGAALO C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009411802 555178987 /nfs/dbraw/zinc/17/89/87/555178987.db2.gz PWWADHQNBHAPMO-MJGOQNOKSA-N 1 2 456.543 3.290 50 0 JGAALO C[C@@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466525 555242421 /nfs/dbraw/zinc/24/24/21/555242421.db2.gz HWMBZSZFWJABTD-CQSZACIVSA-N 1 2 452.458 3.204 50 0 JGAALO COc1ccc(CN2C(SCCCc3ccccc3)=[NH+][C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009485463 555262204 /nfs/dbraw/zinc/26/22/04/555262204.db2.gz TXERJNZRCSFHMJ-PMACEKPBSA-N 1 2 460.621 3.407 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c1 ZINC000009513126 555303621 /nfs/dbraw/zinc/30/36/21/555303621.db2.gz MHLBNLKKNWKNBB-UHFFFAOYSA-N 1 2 467.547 3.311 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c1 ZINC000009513126 555303623 /nfs/dbraw/zinc/30/36/23/555303623.db2.gz MHLBNLKKNWKNBB-UHFFFAOYSA-N 1 2 467.547 3.311 50 0 JGAALO CC(C)CN(C(=O)C[N@H+](C)Cc1ccc([C@@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009514982 555305956 /nfs/dbraw/zinc/30/59/56/555305956.db2.gz QHQPCNPBSAPYPC-GHTZIAJQSA-N 1 2 493.608 3.005 50 0 JGAALO CC(C)CN(C(=O)C[N@@H+](C)Cc1ccc([C@@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009514982 555305959 /nfs/dbraw/zinc/30/59/59/555305959.db2.gz QHQPCNPBSAPYPC-GHTZIAJQSA-N 1 2 493.608 3.005 50 0 JGAALO O=S(=O)(c1ccccc1)N1CC[NH+](C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 ZINC000013146080 555344303 /nfs/dbraw/zinc/34/43/03/555344303.db2.gz VJIAAIZPIYYBEM-DEOSSOPVSA-N 1 2 466.603 3.160 50 0 JGAALO COc1ccc(-c2nc(S[C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccs3)n[nH]2)cc1 ZINC000013146683 555346151 /nfs/dbraw/zinc/34/61/51/555346151.db2.gz KSWWUXCFBGVPHA-LJQANCHMSA-N 1 2 473.624 3.214 50 0 JGAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc4c(c3)OCO4)cc12 ZINC000009597562 555414713 /nfs/dbraw/zinc/41/47/13/555414713.db2.gz WMTIVZXEDFUPFG-UHFFFAOYSA-N 1 2 462.506 3.466 50 0 JGAALO CC1=[NH+]N(Cc2ccc(F)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2[C@H]1C ZINC000009707527 555430476 /nfs/dbraw/zinc/43/04/76/555430476.db2.gz OEHDXWQGJXUDKN-HNNXBMFYSA-N 1 2 464.476 3.180 50 0 JGAALO CCc1[nH+]c2ccccc2n1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009731296 555468235 /nfs/dbraw/zinc/46/82/35/555468235.db2.gz XOVUZPNXILKZOH-UHFFFAOYSA-N 1 2 453.502 3.126 50 0 JGAALO C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019838814 555508032 /nfs/dbraw/zinc/50/80/32/555508032.db2.gz OMLFCIGTIZYNCC-CYBMUJFWSA-N 1 2 489.910 3.488 50 0 JGAALO C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019838814 555508035 /nfs/dbraw/zinc/50/80/35/555508035.db2.gz OMLFCIGTIZYNCC-CYBMUJFWSA-N 1 2 489.910 3.488 50 0 JGAALO C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019838816 555508140 /nfs/dbraw/zinc/50/81/40/555508140.db2.gz OMLFCIGTIZYNCC-ZDUSSCGKSA-N 1 2 489.910 3.488 50 0 JGAALO C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000019838816 555508143 /nfs/dbraw/zinc/50/81/43/555508143.db2.gz OMLFCIGTIZYNCC-ZDUSSCGKSA-N 1 2 489.910 3.488 50 0 JGAALO Cc1ccn([C@H](C(=O)c2ccccc2)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)c1 ZINC000019840734 555508583 /nfs/dbraw/zinc/50/85/83/555508583.db2.gz XLLXJKKQWNSUHS-MUNMYPBESA-N 1 2 455.558 3.438 50 0 JGAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+](CC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 ZINC000013576718 555515884 /nfs/dbraw/zinc/51/58/84/555515884.db2.gz JWOOSINYDZBMCL-MRXNPFEDSA-N 1 2 450.539 3.059 50 0 JGAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 ZINC000013576718 555515885 /nfs/dbraw/zinc/51/58/85/555515885.db2.gz JWOOSINYDZBMCL-MRXNPFEDSA-N 1 2 450.539 3.059 50 0 JGAALO COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC[NH+](C)CC3)n2)cc1OC ZINC000019860616 555519878 /nfs/dbraw/zinc/51/98/78/555519878.db2.gz FMWYDJOWLPWEPL-UHFFFAOYSA-N 1 2 456.490 3.046 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009821450 555523803 /nfs/dbraw/zinc/52/38/03/555523803.db2.gz ZPQVHQHBSLIUOK-NRFANRHFSA-N 1 2 484.647 3.275 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009821450 555523806 /nfs/dbraw/zinc/52/38/06/555523806.db2.gz ZPQVHQHBSLIUOK-NRFANRHFSA-N 1 2 484.647 3.275 50 0 JGAALO Cc1ccc(-c2nc(S[C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3)n[nH]2)cc1 ZINC000019881365 555526667 /nfs/dbraw/zinc/52/66/67/555526667.db2.gz LLEHSOKSEBNEQO-NRFANRHFSA-N 1 2 451.596 3.452 50 0 JGAALO Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CC[NH+](C)CC2)c2cc(Cl)ccc23)cc1C ZINC000009830008 555529378 /nfs/dbraw/zinc/52/93/78/555529378.db2.gz LGKXHTZADSEUCY-UHFFFAOYSA-N 1 2 470.986 3.132 50 0 JGAALO COc1ccc([C@@H]2CC(=O)c3cnc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1 ZINC000019899846 555535130 /nfs/dbraw/zinc/53/51/30/555535130.db2.gz NDBJSROUXZYVIO-FQEVSTJZSA-N 1 2 472.545 3.449 50 0 JGAALO O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000013693758 555588577 /nfs/dbraw/zinc/58/85/77/555588577.db2.gz RFRDFASXPOBDIO-UHFFFAOYSA-N 1 2 485.540 3.326 50 0 biogenic JGAALO O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000010037270 555603601 /nfs/dbraw/zinc/60/36/01/555603601.db2.gz XHNOXMSGMKLAHY-UHFFFAOYSA-N 1 2 484.029 3.357 50 0 JGAALO O=C(c1cccc(Br)c1)[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)n1ccccc1=O ZINC000013880096 555638524 /nfs/dbraw/zinc/63/85/24/555638524.db2.gz WZLDYZNXPQSTGA-QHCPKHFHSA-N 1 2 494.389 3.379 50 0 JGAALO O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000010274537 555670252 /nfs/dbraw/zinc/67/02/52/555670252.db2.gz OWCBJMOVXDUMBS-UHFFFAOYSA-N 1 2 480.590 3.349 50 0 JGAALO C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014084158 555683300 /nfs/dbraw/zinc/68/33/00/555683300.db2.gz GYYWMRKHGDCQFK-IBGZPJMESA-N 1 2 471.565 3.092 50 0 JGAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)nc1)N1CCCCC1 ZINC000014123778 555695722 /nfs/dbraw/zinc/69/57/22/555695722.db2.gz ASUANVKEUGYLGK-UHFFFAOYSA-N 1 2 457.625 3.188 50 0 JGAALO COc1ccc(OC)c([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020219637 555715224 /nfs/dbraw/zinc/71/52/24/555715224.db2.gz IMGXKPCZEPUHFS-HSZRJFAPSA-N 1 2 464.518 3.078 50 0 JGAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 ZINC000014184581 555725755 /nfs/dbraw/zinc/72/57/55/555725755.db2.gz LFZWCVNASUISLS-OAQYLSRUSA-N 1 2 486.012 3.424 50 0 JGAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 ZINC000014184582 555725773 /nfs/dbraw/zinc/72/57/73/555725773.db2.gz LFZWCVNASUISLS-NRFANRHFSA-N 1 2 486.012 3.424 50 0 JGAALO O=c1[nH]c(CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)nc2ccsc21 ZINC000014190158 555728659 /nfs/dbraw/zinc/72/86/59/555728659.db2.gz NZIPFFACSARVPU-UHFFFAOYSA-N 1 2 472.571 3.007 50 0 JGAALO Cc1ccc(N(CCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)S(=O)(=O)c2ccccc2)cc1 ZINC000010718761 555735944 /nfs/dbraw/zinc/73/59/44/555735944.db2.gz SFEWMTCXMXHNRI-UHFFFAOYSA-N 1 2 494.617 3.128 50 0 JGAALO O=C(C[NH+]1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1)N1CCOCC1 ZINC000014241897 555743482 /nfs/dbraw/zinc/74/34/82/555743482.db2.gz NPBVABRDMGRHLC-UHFFFAOYSA-N 1 2 473.602 3.492 50 0 JGAALO C[C@@H](NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 ZINC000014246243 555749112 /nfs/dbraw/zinc/74/91/12/555749112.db2.gz IEHSDVCMAIWWJW-MWTRTKDXSA-N 1 2 455.605 3.220 50 0 JGAALO C[C@@H](NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 ZINC000014246243 555749115 /nfs/dbraw/zinc/74/91/15/555749115.db2.gz IEHSDVCMAIWWJW-MWTRTKDXSA-N 1 2 455.605 3.220 50 0 JGAALO Cc1nn2c(nc(C)cc2N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c1-c1ccc(Cl)cc1 ZINC000020279988 555750847 /nfs/dbraw/zinc/75/08/47/555750847.db2.gz VNFCCFCUUYJCBU-UHFFFAOYSA-N 1 2 497.043 3.331 50 0 JGAALO COc1ccc(C[N@H+](C)CC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1F ZINC000014248117 555751527 /nfs/dbraw/zinc/75/15/27/555751527.db2.gz VQMKOGLLYGNLRF-UHFFFAOYSA-N 1 2 452.324 3.092 50 0 JGAALO COc1ccc(C[N@@H+](C)CC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1F ZINC000014248117 555751530 /nfs/dbraw/zinc/75/15/30/555751530.db2.gz VQMKOGLLYGNLRF-UHFFFAOYSA-N 1 2 452.324 3.092 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000020283988 555753511 /nfs/dbraw/zinc/75/35/11/555753511.db2.gz CFYKPBBSXVHOEO-JOCHJYFZSA-N 1 2 454.958 3.333 50 0 JGAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000020283992 555753571 /nfs/dbraw/zinc/75/35/71/555753571.db2.gz CFYKPBBSXVHOEO-QFIPXVFZSA-N 1 2 454.958 3.333 50 0 JGAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)N2CCCCC2)CC1 ZINC000020289616 555760862 /nfs/dbraw/zinc/76/08/62/555760862.db2.gz HOBGZBDIUXNQNU-XXBNENTESA-N 1 2 470.639 3.137 50 0 JGAALO COc1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308349 555764533 /nfs/dbraw/zinc/76/45/33/555764533.db2.gz QVYJJELVQPQBTB-HSZRJFAPSA-N 1 2 464.518 3.078 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N[C@@H](c3ccc(F)cc3)C(C)C)CC2)cc1 ZINC000011497705 555784426 /nfs/dbraw/zinc/78/44/26/555784426.db2.gz WGELTQBDESSJBN-XMMPIXPASA-N 1 2 461.603 3.344 50 0 JGAALO 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O=C(CC[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1)N[C@H](c1cccs1)c1ccccc1 ZINC000028845122 556342866 /nfs/dbraw/zinc/34/28/66/556342866.db2.gz GPJRIDXBGAHDHI-DEOSSOPVSA-N 1 2 487.622 3.489 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)C2)s1 ZINC000029071376 556346073 /nfs/dbraw/zinc/34/60/73/556346073.db2.gz PXZFIJDDFWSCCA-ICSRJNTNSA-N 1 2 458.609 3.097 50 0 JGAALO COc1cc(OC)cc([C@H](NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2[nH+]ccn2C)c1 ZINC000029131779 556347769 /nfs/dbraw/zinc/34/77/69/556347769.db2.gz ILHYXWWYAZXFKP-AVEANSLWSA-N 1 2 480.609 3.364 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@H](C)Oc3ccc(Br)cc3)c2)CC1 ZINC000029805887 556357964 /nfs/dbraw/zinc/35/79/64/556357964.db2.gz KQJOXTMPINNTLF-INIZCTEOSA-N 1 2 496.427 3.181 50 0 JGAALO COc1ccc(C[N@H+]2CCc3c(C(=O)N(C)[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000019739960 556363657 /nfs/dbraw/zinc/36/36/57/556363657.db2.gz VUKYZMCCJBLNSC-GOSISDBHSA-N 1 2 495.576 3.359 50 0 JGAALO COc1ccc(C[N@@H+]2CCc3c(C(=O)N(C)[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000019739960 556363659 /nfs/dbraw/zinc/36/36/59/556363659.db2.gz VUKYZMCCJBLNSC-GOSISDBHSA-N 1 2 495.576 3.359 50 0 JGAALO COC(=O)c1ccc(CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000019782423 556369615 /nfs/dbraw/zinc/36/96/15/556369615.db2.gz OFLONBQJHLDHKQ-UHFFFAOYSA-N 1 2 457.530 3.040 50 0 JGAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+](CC)C[C@@H]1COc2ccccc2O1 ZINC000031173992 556393980 /nfs/dbraw/zinc/39/39/80/556393980.db2.gz CUJZGTUIBLXLCB-QGZVFWFLSA-N 1 2 458.584 3.146 50 0 JGAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+](CC)C[C@@H]1COc2ccccc2O1 ZINC000031173992 556393984 /nfs/dbraw/zinc/39/39/84/556393984.db2.gz CUJZGTUIBLXLCB-QGZVFWFLSA-N 1 2 458.584 3.146 50 0 JGAALO C[C@@H](c1ccccc1Cl)[NH+]1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000031213582 556394503 /nfs/dbraw/zinc/39/45/03/556394503.db2.gz PWVNIBHEBFCSTN-SFHVURJKSA-N 1 2 468.985 3.102 50 0 JGAALO C[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000032429861 556435222 /nfs/dbraw/zinc/43/52/22/556435222.db2.gz MMOYWJIWWKLJME-RCCFBDPRSA-N 1 2 472.051 3.132 50 0 JGAALO COc1ccc([C@H](CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)[NH+]2CCOCC2)cc1 ZINC000032520885 556443809 /nfs/dbraw/zinc/44/38/09/556443809.db2.gz CERPMODQHYLNRC-ZIISPWIQSA-N 1 2 458.942 3.323 50 0 JGAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c1 ZINC000032676166 556469582 /nfs/dbraw/zinc/46/95/82/556469582.db2.gz OTHGTHSEYZURTM-UHFFFAOYSA-N 1 2 458.946 3.094 50 0 JGAALO Cc1sc2ncn(NC(=O)CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)c(=O)c2c1C ZINC000032865951 556516408 /nfs/dbraw/zinc/51/64/08/556516408.db2.gz NJHWGZMNKONGGU-UHFFFAOYSA-N 1 2 495.634 3.114 50 0 JGAALO C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)[NH+]1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000032936865 556552209 /nfs/dbraw/zinc/55/22/09/556552209.db2.gz LGWFHVZYGJKJGZ-CYBMUJFWSA-N 1 2 470.492 3.368 50 0 JGAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1cccc(Cl)c1Cl ZINC000034878692 563117285 /nfs/dbraw/zinc/11/72/85/563117285.db2.gz LCMYWGJNRBJRLF-ZDUSSCGKSA-N 1 2 489.450 3.444 50 0 JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000049694071 563203153 /nfs/dbraw/zinc/20/31/53/563203153.db2.gz DDCBRTMAJZPXIM-ZHACJKMWSA-N 1 2 452.964 3.208 50 0 JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cc(C)cc2C)C1 ZINC000049694017 563203156 /nfs/dbraw/zinc/20/31/56/563203156.db2.gz GNKMGMFDWXKKIV-JARZOMNASA-N 1 2 460.600 3.480 50 0 JGAALO COc1cc(C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000056896107 563206120 /nfs/dbraw/zinc/20/61/20/563206120.db2.gz ACWLOSOXSVKTQK-HSZRJFAPSA-N 1 2 476.577 3.401 50 0 JGAALO Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000055575964 569592294 /nfs/dbraw/zinc/59/22/94/569592294.db2.gz XCGOQYBLJQPLAH-MSOLQXFVSA-N 1 2 454.518 3.033 50 0 JGAALO Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000055575964 569592295 /nfs/dbraw/zinc/59/22/95/569592295.db2.gz XCGOQYBLJQPLAH-MSOLQXFVSA-N 1 2 454.518 3.033 50 0 JGAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945414 569592773 /nfs/dbraw/zinc/59/27/73/569592773.db2.gz LAGSCDPSFQEQRH-QFIPXVFZSA-N 1 2 484.959 3.368 50 0 JGAALO O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945360 569592775 /nfs/dbraw/zinc/59/27/75/569592775.db2.gz NRJFGNDOQUAAAL-JOCHJYFZSA-N 1 2 466.969 3.229 50 0 JGAALO CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C[NH+]3CCN(c4ccccc4OC)CC3)c21 ZINC000057063868 569594240 /nfs/dbraw/zinc/59/42/40/569594240.db2.gz UCWYMQOJPAZLCU-UHFFFAOYSA-N 1 2 494.592 3.441 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415064 569600328 /nfs/dbraw/zinc/60/03/28/569600328.db2.gz STVNFAWAHPTOQQ-JOCHJYFZSA-N 1 2 454.958 3.252 50 0 JGAALO COC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1Cl ZINC000057414927 569600412 /nfs/dbraw/zinc/60/04/12/569600412.db2.gz BAUJNGHCDKXJBL-IBGZPJMESA-N 1 2 478.977 3.110 50 0 JGAALO CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4C)CC3)C2C(=O)OC)cc1 ZINC000057415213 569600538 /nfs/dbraw/zinc/60/05/38/569600538.db2.gz IDYNAMYEJVYWAA-VWLOTQADSA-N 1 2 462.594 3.469 50 0 JGAALO CCOc1ccccc1N1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(CC)cc3)C2C(=O)OC)CC1 ZINC000057415243 569600599 /nfs/dbraw/zinc/60/05/99/569600599.db2.gz OXNAVZYAQUYVHA-VWLOTQADSA-N 1 2 478.593 3.251 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000057415862 569601172 /nfs/dbraw/zinc/60/11/72/569601172.db2.gz YLJPMWSNCJYRMZ-RUZDIDTESA-N 1 2 478.593 3.387 50 0 JGAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)CC1 ZINC000059849818 569607787 /nfs/dbraw/zinc/60/77/87/569607787.db2.gz RVHUKXUJJUGDKR-UHFFFAOYSA-N 1 2 450.514 3.432 50 0 JGAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)CC1 ZINC000059849818 569607788 /nfs/dbraw/zinc/60/77/88/569607788.db2.gz RVHUKXUJJUGDKR-UHFFFAOYSA-N 1 2 450.514 3.432 50 0 JGAALO Cc1ccc(NC(=O)c2nnc(CSCC(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc1 ZINC000032987078 569609251 /nfs/dbraw/zinc/60/92/51/569609251.db2.gz RQGVZRDCYWQIEH-UHFFFAOYSA-N 1 2 468.608 3.076 50 0 JGAALO CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@@H]3CCC[N@H+](Cc4nc(-c5cccnc5)no4)C3)nc21 ZINC000062022911 569610278 /nfs/dbraw/zinc/61/02/78/569610278.db2.gz OZLMCSYAMRXPAJ-CVEARBPZSA-N 1 2 482.566 3.032 50 0 JGAALO CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@@H]3CCC[N@@H+](Cc4nc(-c5cccnc5)no4)C3)nc21 ZINC000062022911 569610280 /nfs/dbraw/zinc/61/02/80/569610280.db2.gz OZLMCSYAMRXPAJ-CVEARBPZSA-N 1 2 482.566 3.032 50 0 JGAALO CCOC(=O)[C@@H]1CCc2sc(NC(=O)[C@H]3CCC[N@H+](Cc4nc(-c5cccnc5)no4)C3)nc21 ZINC000062022912 569610286 /nfs/dbraw/zinc/61/02/86/569610286.db2.gz OZLMCSYAMRXPAJ-JKSUJKDBSA-N 1 2 482.566 3.032 50 0 JGAALO CCOC(=O)[C@@H]1CCc2sc(NC(=O)[C@H]3CCC[N@@H+](Cc4nc(-c5cccnc5)no4)C3)nc21 ZINC000062022912 569610288 /nfs/dbraw/zinc/61/02/88/569610288.db2.gz OZLMCSYAMRXPAJ-JKSUJKDBSA-N 1 2 482.566 3.032 50 0 JGAALO COc1ccc(C[NH+]2CCN(c3ccc(C(=O)N4CCc5ccccc54)nn3)CC2)c(OC)c1OC ZINC000032996649 569610812 /nfs/dbraw/zinc/61/08/12/569610812.db2.gz ZLSBWBBNKCOJMQ-UHFFFAOYSA-N 1 2 489.576 3.028 50 0 JGAALO CCn1c(=O)c(C(=O)C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)c(N)n(Cc2ccccc2)c1=O ZINC000062656939 569614203 /nfs/dbraw/zinc/61/42/03/569614203.db2.gz FDYLMPGNWKGNIW-UHFFFAOYSA-N 1 2 475.376 3.282 50 0 JGAALO CCn1c(=O)c(C(=O)C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)c(N)n(Cc2ccccc2)c1=O ZINC000062656939 569614204 /nfs/dbraw/zinc/61/42/04/569614204.db2.gz FDYLMPGNWKGNIW-UHFFFAOYSA-N 1 2 475.376 3.282 50 0 JGAALO O[C@H](COCc1ccc2c(c1)OCO2)C[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000033015094 569618093 /nfs/dbraw/zinc/61/80/93/569618093.db2.gz JVOAZAUYIFKHOX-INIZCTEOSA-N 1 2 473.879 3.182 50 0 JGAALO 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JGAALO O=C(c1coc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)n1)N1CCN(c2ccccc2)CC1 ZINC000034678380 569642288 /nfs/dbraw/zinc/64/22/88/569642288.db2.gz JDMKUXCTKQLMDB-UHFFFAOYSA-N 1 2 463.557 3.094 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(C(=O)c1ccc(F)cc1F)CC2 ZINC000034678652 569642439 /nfs/dbraw/zinc/64/24/39/569642439.db2.gz BRDVARRZXPPGNH-UHFFFAOYSA-N 1 2 496.537 3.485 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(C(=O)c1ccc(F)cc1F)CC2 ZINC000034678715 569642473 /nfs/dbraw/zinc/64/24/73/569642473.db2.gz FOQGSOAWYZWOHG-UHFFFAOYSA-N 1 2 496.537 3.485 50 0 JGAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(C(=O)c1cccc(F)c1)CC2 ZINC000034678706 569642477 /nfs/dbraw/zinc/64/24/77/569642477.db2.gz VWLKHCSDUVSXDH-UHFFFAOYSA-N 1 2 478.547 3.346 50 0 JGAALO O=C(c1ccc(Cl)c(Cl)c1)N1CCO[C@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)C1 ZINC000034686037 569645205 /nfs/dbraw/zinc/64/52/05/569645205.db2.gz RMPMLPCUTBJYCE-QGZVFWFLSA-N 1 2 480.367 3.432 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@@H]2C[N@H+](C[C@H](O)COc3ccccc3C)CCO2)cc1 ZINC000034691693 569646174 /nfs/dbraw/zinc/64/61/74/569646174.db2.gz NNKWSBDHSQDMEI-DQEYMECFSA-N 1 2 452.595 3.296 50 0 JGAALO Cc1ccc(C(=O)N(CC2CC2)C[C@@H]2C[N@@H+](C[C@H](O)COc3ccccc3C)CCO2)cc1 ZINC000034691693 569646175 /nfs/dbraw/zinc/64/61/75/569646175.db2.gz NNKWSBDHSQDMEI-DQEYMECFSA-N 1 2 452.595 3.296 50 0 JGAALO COc1ccccc1Oc1nc(N2CCOCC2)nc2c1C[N@H+](Cc1ccc(O)c(OC)c1)CC2 ZINC000034755879 569656194 /nfs/dbraw/zinc/65/61/94/569656194.db2.gz FPPFSKCEJXLCQJ-UHFFFAOYSA-N 1 2 478.549 3.387 50 0 JGAALO COc1ccccc1Oc1nc(N2CCOCC2)nc2c1C[N@@H+](Cc1ccc(O)c(OC)c1)CC2 ZINC000034755879 569656196 /nfs/dbraw/zinc/65/61/96/569656196.db2.gz FPPFSKCEJXLCQJ-UHFFFAOYSA-N 1 2 478.549 3.387 50 0 JGAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)nc[nH+]1 ZINC000065242438 569669975 /nfs/dbraw/zinc/66/99/75/569669975.db2.gz XVMYSBDQEIKKBN-LJQANCHMSA-N 1 2 460.623 3.374 50 0 JGAALO CCCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH+]cn1 ZINC000065242438 569669976 /nfs/dbraw/zinc/66/99/76/569669976.db2.gz XVMYSBDQEIKKBN-LJQANCHMSA-N 1 2 460.623 3.374 50 0 JGAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000065295044 569670218 /nfs/dbraw/zinc/67/02/18/569670218.db2.gz BALVVRKFTNWTGY-UHFFFAOYSA-N 1 2 473.503 3.184 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204906 569677705 /nfs/dbraw/zinc/67/77/05/569677705.db2.gz JBHAYPDQPMXQDG-OAQYLSRUSA-N 1 2 458.921 3.082 50 0 JGAALO O=C([C@H](c1ccccc1)[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCC1 ZINC000035355067 569681934 /nfs/dbraw/zinc/68/19/34/569681934.db2.gz SWCTVRNSOHOSHW-DEOSSOPVSA-N 1 2 477.996 3.372 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286755 569684054 /nfs/dbraw/zinc/68/40/54/569684054.db2.gz QAYKZFVHENKHBK-RUZDIDTESA-N 1 2 494.592 3.087 50 0 JGAALO COc1ccccc1C[N@@H+]1CCc2nc(SCC(=O)N3CCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291403 569685602 /nfs/dbraw/zinc/68/56/02/569685602.db2.gz SALSYDAJUHVXRY-UHFFFAOYSA-N 1 2 462.575 3.431 50 0 JGAALO COc1ccccc1C[N@H+]1CCc2nc(SCC(=O)N3CCc4ccccc43)[nH]c(=O)c2C1 ZINC000067291403 569685604 /nfs/dbraw/zinc/68/56/04/569685604.db2.gz SALSYDAJUHVXRY-UHFFFAOYSA-N 1 2 462.575 3.431 50 0 JGAALO O=C(C[NH+]1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccccc1F ZINC000067317573 569686731 /nfs/dbraw/zinc/68/67/31/569686731.db2.gz BBPPEUADLOWOCC-UHFFFAOYSA-N 1 2 452.408 3.437 50 0 JGAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)C2C(=O)OC)cc1 ZINC000067689675 569689967 /nfs/dbraw/zinc/68/99/67/569689967.db2.gz SXKYLQRZIBRAIF-QHCPKHFHSA-N 1 2 484.984 3.342 50 0 JGAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl ZINC000035430641 569694983 /nfs/dbraw/zinc/69/49/83/569694983.db2.gz XVNKRZIRNFITEQ-UHFFFAOYSA-N 1 2 489.801 3.130 50 0 JGAALO Cc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 ZINC000035430675 569695169 /nfs/dbraw/zinc/69/51/69/569695169.db2.gz HVUKFLKMGSFJCG-UHFFFAOYSA-N 1 2 455.356 3.107 50 0 JGAALO COc1cc(F)c(S(=O)(=O)Nc2cccc(NC(=O)CC[NH+]3CCCCC3)c2)cc1OC ZINC000072273416 569701506 /nfs/dbraw/zinc/70/15/06/569701506.db2.gz QHMMUZKPFBXCHA-UHFFFAOYSA-N 1 2 465.547 3.458 50 0 JGAALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000072437219 569704244 /nfs/dbraw/zinc/70/42/44/569704244.db2.gz HMFMMYKDWBMAQT-UHFFFAOYSA-N 1 2 470.883 3.340 50 0 JGAALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000072437219 569704245 /nfs/dbraw/zinc/70/42/45/569704245.db2.gz HMFMMYKDWBMAQT-UHFFFAOYSA-N 1 2 470.883 3.340 50 0 JGAALO O=C(CCCCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)Nc1ccc(CN2CCOCC2)cc1 ZINC000080340320 569707827 /nfs/dbraw/zinc/70/78/27/569707827.db2.gz LYZXRMMDZZANDP-UHFFFAOYSA-N 1 2 494.636 3.489 50 0 JGAALO COc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccc(F)cc4)c3=O)=C([n+]3ccccc3)C2=O)cc1 ZINC000035712710 569707981 /nfs/dbraw/zinc/70/79/81/569707981.db2.gz ARVAWWOTEPPIQG-UHFFFAOYSA-O 1 2 471.468 3.263 50 0 JGAALO Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C[C@H]2CCCO2)C1=O ZINC000035712787 569708118 /nfs/dbraw/zinc/70/81/18/569708118.db2.gz LMQDRDAHPZROHI-HXUWFJFHSA-O 1 2 493.971 3.360 50 0 JGAALO Cc1nnc(-c2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c[nH]2)o1 ZINC000085621640 569711358 /nfs/dbraw/zinc/71/13/58/569711358.db2.gz KDVXKMVOLOMHCG-UHFFFAOYSA-N 1 2 463.563 3.469 50 0 JGAALO Cc1ccc(NC(=O)[C@@H](C)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)c(Br)c1 ZINC000095401230 569723176 /nfs/dbraw/zinc/72/31/76/569723176.db2.gz UVJPGFBRIZCRJQ-GOSISDBHSA-N 1 2 465.436 3.105 50 0 JGAALO CCCCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000095531860 569725481 /nfs/dbraw/zinc/72/54/81/569725481.db2.gz DGWBXUGUDLPXRF-JOCHJYFZSA-N 1 2 465.550 3.044 50 0 JGAALO Cc1c(F)c(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc(N)[nH+]c3)cc2C1 ZINC000095550928 569727593 /nfs/dbraw/zinc/72/75/93/569727593.db2.gz LNFBAYSBVQBKFR-UHFFFAOYSA-N 1 2 455.511 3.217 50 0 in-vitro JGAALO COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CC[NH+]([C@@H](C)c3nc4ccccc4s3)CC2)cc1 ZINC000095947096 569731054 /nfs/dbraw/zinc/73/10/54/569731054.db2.gz MVPXWAGFWPSETJ-MSOLQXFVSA-N 1 2 466.607 3.466 50 0 JGAALO COC(=O)c1ccc(CNC(=O)[C@H](C)N2CC[NH+]([C@H](C)c3nc4ccccc4s3)CC2)cc1 ZINC000095947095 569731109 /nfs/dbraw/zinc/73/11/09/569731109.db2.gz MVPXWAGFWPSETJ-ZWKOTPCHSA-N 1 2 466.607 3.466 50 0 JGAALO O=C(C[NH+]1CCN(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1)N1CCCC1 ZINC000095956275 569731613 /nfs/dbraw/zinc/73/16/13/569731613.db2.gz KXPQSHHMMJFFMA-QHCPKHFHSA-N 1 2 464.635 3.107 50 0 JGAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(C)cc1 ZINC000035949308 569735988 /nfs/dbraw/zinc/73/59/88/569735988.db2.gz BJHAHWNIZYKSDN-MHZLTWQESA-N 1 2 476.621 3.470 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@H]1c1ccccc1F ZINC000096210254 569738018 /nfs/dbraw/zinc/73/80/18/569738018.db2.gz VAMHGYGHWKQSCV-NRFANRHFSA-N 1 2 461.534 3.004 50 0 JGAALO CC(C)[C@H]1[NH2+]C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000096210797 569738144 /nfs/dbraw/zinc/73/81/44/569738144.db2.gz YAZOHXJOVBGBRB-JOCHJYFZSA-N 1 2 453.514 3.143 50 0 JGAALO CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000096903410 569743590 /nfs/dbraw/zinc/74/35/90/569743590.db2.gz DZZWROSLKKNSMF-UHFFFAOYSA-N 1 2 493.833 3.317 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@H]1c1cccc(F)c1 ZINC000035991640 569744459 /nfs/dbraw/zinc/74/44/59/569744459.db2.gz PWGHHWASAKAINQ-NRFANRHFSA-N 1 2 461.534 3.004 50 0 JGAALO CC(C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(C[C@H]2CCCO2)C1=O ZINC000036024548 569750310 /nfs/dbraw/zinc/75/03/10/569750310.db2.gz AOLRHZXRFOXMIH-DNVCBOLYSA-N 1 2 490.453 3.110 50 0 JGAALO CC(C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(C[C@H]2CCCO2)C1=O ZINC000036024550 569750338 /nfs/dbraw/zinc/75/03/38/569750338.db2.gz AOLRHZXRFOXMIH-BEFAXECRSA-N 1 2 490.453 3.110 50 0 JGAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccc(F)cc2)C1=O ZINC000036024461 569750405 /nfs/dbraw/zinc/75/04/05/569750405.db2.gz UDTAENXALTUCRD-VGOFRKELSA-N 1 2 477.577 3.492 50 0 JGAALO C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2)C1=O ZINC000036027110 569750894 /nfs/dbraw/zinc/75/08/94/569750894.db2.gz BNAWCFZEGSRGOU-MRXNPFEDSA-N 1 2 467.513 3.207 50 0 JGAALO CC[C@H](C)CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccccc1)CC2 ZINC000036027379 569750911 /nfs/dbraw/zinc/75/09/11/569750911.db2.gz HXZITBJZVODUGG-REWPJTCUSA-N 1 2 455.624 3.257 50 0 JGAALO CC[C@@H](C)CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 ZINC000036027394 569750982 /nfs/dbraw/zinc/75/09/82/569750982.db2.gz KBROWAJUGSZWKD-YKSBVNFPSA-N 1 2 485.650 3.265 50 0 JGAALO COc1cccc(OC)c1C(=O)N1CC[NH+]([C@H](C(=O)NCc2ccc(F)cc2)C2CCCC2)CC1 ZINC000036253309 569758688 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O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000013164367 555364625 /nfs/dbraw/zinc/36/46/25/555364625.db2.gz UXPCPRZPCQWTLA-OAQYLSRUSA-N 1 2 471.579 3.018 50 0 JGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000013296442 555372469 /nfs/dbraw/zinc/37/24/69/555372469.db2.gz MUBGREDACNIUFS-UHFFFAOYSA-N 1 2 450.499 3.494 50 0 JGAALO O=C(C[N@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000009665628 555376638 /nfs/dbraw/zinc/37/66/38/555376638.db2.gz LNTFGIDNKLIGBD-UHFFFAOYSA-N 1 2 495.573 3.155 50 0 JGAALO O=C(C[N@@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000009665628 555376640 /nfs/dbraw/zinc/37/66/40/555376640.db2.gz LNTFGIDNKLIGBD-UHFFFAOYSA-N 1 2 495.573 3.155 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009672227 555393488 /nfs/dbraw/zinc/39/34/88/555393488.db2.gz XJRWDKCEQXLWNS-HXUWFJFHSA-N 1 2 470.595 3.415 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009672227 555393491 /nfs/dbraw/zinc/39/34/91/555393491.db2.gz XJRWDKCEQXLWNS-HXUWFJFHSA-N 1 2 470.595 3.415 50 0 JGAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009585468 555395081 /nfs/dbraw/zinc/39/50/81/555395081.db2.gz SWRFXRREMMHRPT-QFIPXVFZSA-N 1 2 485.606 3.408 50 0 JGAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009585468 555395085 /nfs/dbraw/zinc/39/50/85/555395085.db2.gz SWRFXRREMMHRPT-QFIPXVFZSA-N 1 2 485.606 3.408 50 0 JGAALO C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009596694 555413359 /nfs/dbraw/zinc/41/33/59/555413359.db2.gz QVAOWJCMXSICOZ-OXQOHEQNSA-N 1 2 488.997 3.474 50 0 JGAALO C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009596693 555413430 /nfs/dbraw/zinc/41/34/30/555413430.db2.gz QVAOWJCMXSICOZ-OXJNMPFZSA-N 1 2 488.997 3.474 50 0 JGAALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 ZINC000009698248 555425485 /nfs/dbraw/zinc/42/54/85/555425485.db2.gz JNAORNBGZSWMPA-UHFFFAOYSA-N 1 2 497.393 3.483 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2cccnc2SC)CC3)CC1 ZINC000019839251 555508088 /nfs/dbraw/zinc/50/80/88/555508088.db2.gz CQZWVSUNPISSSD-JOCHJYFZSA-N 1 2 494.661 3.399 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccccc2N(C)C)CC3)CC1 ZINC000019840320 555508722 /nfs/dbraw/zinc/50/87/22/555508722.db2.gz IPKZYAGXPVVHQZ-XMMPIXPASA-N 1 2 490.648 3.348 50 0 JGAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000013576644 555515824 /nfs/dbraw/zinc/51/58/24/555515824.db2.gz GAYKQQXADJDTNK-NRFANRHFSA-N 1 2 450.926 3.344 50 0 JGAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000013576644 555515826 /nfs/dbraw/zinc/51/58/26/555515826.db2.gz GAYKQQXADJDTNK-NRFANRHFSA-N 1 2 450.926 3.344 50 0 JGAALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000019880473 555525552 /nfs/dbraw/zinc/52/55/52/555525552.db2.gz CFVACABWGLHJFC-NRFANRHFSA-N 1 2 460.983 3.239 50 0 JGAALO COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019882133 555527426 /nfs/dbraw/zinc/52/74/26/555527426.db2.gz OHULCNNUAILMLI-QHCPKHFHSA-N 1 2 476.529 3.156 50 0 JGAALO COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000019897779 555533256 /nfs/dbraw/zinc/53/32/56/555533256.db2.gz AXGQFUBFHBOERR-QHCPKHFHSA-N 1 2 482.508 3.217 50 0 JGAALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccccc1Cl ZINC000013611355 555534316 /nfs/dbraw/zinc/53/43/16/555534316.db2.gz SWYJLFHIURQQIG-UHFFFAOYSA-N 1 2 452.942 3.373 50 0 JGAALO COc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1Br ZINC000019938183 555555683 /nfs/dbraw/zinc/55/56/83/555555683.db2.gz ZVDIGIFICGWKPD-UHFFFAOYSA-N 1 2 464.385 3.417 50 0 JGAALO O=C([C@H]1CCCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C1)N1CC[NH+](CCO)CC1 ZINC000019944109 555562357 /nfs/dbraw/zinc/56/23/57/555562357.db2.gz IUHFOIMUPLVDDB-FQEVSTJZSA-N 1 2 495.023 3.201 50 0 JGAALO O=C(CSC1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)Nc1cccc(Cl)c1 ZINC000013683508 555577273 /nfs/dbraw/zinc/57/72/73/555577273.db2.gz OERHYOUBBJGTQU-MOPGFXCFSA-N 1 2 464.012 3.092 50 0 JGAALO O=C(CSC1=[NH+][C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)Nc1cccc(Cl)c1 ZINC000013683518 555577306 /nfs/dbraw/zinc/57/73/06/555577306.db2.gz OERHYOUBBJGTQU-RTBURBONSA-N 1 2 464.012 3.092 50 0 JGAALO N=c1n(CC[NH+]2CCOCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl ZINC000020101501 555634094 /nfs/dbraw/zinc/63/40/94/555634094.db2.gz YKCJQTODYXVWGP-QGZVFWFLSA-N 1 2 465.381 3.001 50 0 JGAALO CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(-c3ccc(F)cc3)cc2C[NH+]2CCN(C)CC2)C1 ZINC000020149055 555664730 /nfs/dbraw/zinc/66/47/30/555664730.db2.gz SMJSZRZFHHEHCK-HSZRJFAPSA-N 1 2 497.611 3.421 50 0 JGAALO CS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000014060295 555675290 /nfs/dbraw/zinc/67/52/90/555675290.db2.gz PLKHMBCADRFQTP-UHFFFAOYSA-N 1 2 469.588 3.061 50 0 JGAALO CS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000014060295 555675291 /nfs/dbraw/zinc/67/52/91/555675291.db2.gz PLKHMBCADRFQTP-UHFFFAOYSA-N 1 2 469.588 3.061 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)C2=O ZINC000014124658 555696158 /nfs/dbraw/zinc/69/61/58/555696158.db2.gz NGOMEFLOVNKVQA-IOXSGPKDSA-N 1 2 455.584 3.008 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)C2=O ZINC000014124658 555696162 /nfs/dbraw/zinc/69/61/62/555696162.db2.gz NGOMEFLOVNKVQA-IOXSGPKDSA-N 1 2 455.584 3.008 50 0 JGAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)N4CCOc5ccc(C)cc54)CC3)c2c1 ZINC000020213087 555706855 /nfs/dbraw/zinc/70/68/55/555706855.db2.gz XPUWZPYLIYNAMC-UHFFFAOYSA-N 1 2 461.562 3.207 50 0 JGAALO COc1ccc(OC)c([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020219636 555715210 /nfs/dbraw/zinc/71/52/10/555715210.db2.gz IMGXKPCZEPUHFS-QHCPKHFHSA-N 1 2 464.518 3.078 50 0 JGAALO C[C@H](NC(=O)C(=O)NCc1ccco1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289114 555759693 /nfs/dbraw/zinc/75/96/93/555759693.db2.gz YCUTVZLTXVKOIW-JTSKRJEESA-N 1 2 470.570 3.165 50 0 JGAALO COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020308591 555764732 /nfs/dbraw/zinc/76/47/32/555764732.db2.gz MXBOZPSUGBVRJR-XMMPIXPASA-N 1 2 478.545 3.386 50 0 JGAALO CC(=O)N1c2ccc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)cc2C[C@H]1C ZINC000020532625 555803232 /nfs/dbraw/zinc/80/32/32/555803232.db2.gz ANGMWXLORPSNLX-QGZVFWFLSA-N 1 2 478.014 3.023 50 0 JGAALO Cc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1nccc(-c2cc3ccccc3o2)n1 ZINC000020535701 555806350 /nfs/dbraw/zinc/80/63/50/555806350.db2.gz LAPOWQAZOVVVMR-UHFFFAOYSA-N 1 2 460.538 3.225 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1 ZINC000014402187 555807150 /nfs/dbraw/zinc/80/71/50/555807150.db2.gz IROJSKFGFCCYHB-JOCHJYFZSA-N 1 2 483.569 3.064 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020557876 555809242 /nfs/dbraw/zinc/80/92/42/555809242.db2.gz PSZWGKOYOMWLMD-XMMPIXPASA-N 1 2 466.557 3.436 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020557871 555809274 /nfs/dbraw/zinc/80/92/74/555809274.db2.gz DCPSTKXIVLNYEL-XMMPIXPASA-N 1 2 466.557 3.436 50 0 JGAALO CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2)CC1 ZINC000020562813 555814544 /nfs/dbraw/zinc/81/45/44/555814544.db2.gz NRYAGYURWXIENQ-UHFFFAOYSA-N 1 2 495.649 3.196 50 0 JGAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N(C)Cc3cnn(C)c3)c21 ZINC000011788426 555822853 /nfs/dbraw/zinc/82/28/53/555822853.db2.gz HIXNSTANEGVOMK-UHFFFAOYSA-N 1 2 466.567 3.171 50 0 JGAALO CN1C(=O)C[C@](CC(=O)N2CCN(c3cccc[nH+]3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000011814485 555829613 /nfs/dbraw/zinc/82/96/13/555829613.db2.gz YTRBANHFZHQHNY-NDEPHWFRSA-N 1 2 468.557 3.114 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3F)cc(-c3ccccc3)c2)CC1 ZINC000014541320 555831648 /nfs/dbraw/zinc/83/16/48/555831648.db2.gz QBMBBANVJVGJHX-UHFFFAOYSA-N 1 2 467.566 3.359 50 0 JGAALO Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000011858115 555837300 /nfs/dbraw/zinc/83/73/00/555837300.db2.gz PPMRDJMHRAQCFJ-UHFFFAOYSA-N 1 2 477.608 3.099 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000020599052 555840449 /nfs/dbraw/zinc/84/04/49/555840449.db2.gz HZCHLGQNRRAMMD-UHFFFAOYSA-N 1 2 486.498 3.288 50 0 JGAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@H](c1cccnc1)N1CCOCC1 ZINC000011881463 555849991 /nfs/dbraw/zinc/84/99/91/555849991.db2.gz NUMVRWVUSRGNHT-XNMGPUDCSA-N 1 2 472.589 3.207 50 0 JGAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@H](c1cccnc1)N1CCOCC1 ZINC000011881463 555849992 /nfs/dbraw/zinc/84/99/92/555849992.db2.gz NUMVRWVUSRGNHT-XNMGPUDCSA-N 1 2 472.589 3.207 50 0 JGAALO Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1 ZINC000011904814 555853010 /nfs/dbraw/zinc/85/30/10/555853010.db2.gz OWLFQMFLNYSAQF-UHFFFAOYSA-N 1 2 477.608 3.161 50 0 JGAALO CCCCn1c(CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000015032839 555865337 /nfs/dbraw/zinc/86/53/37/555865337.db2.gz FYQLZZXUXUQHKZ-UHFFFAOYSA-N 1 2 485.658 3.028 50 0 JGAALO Cc1ccc(OCc2c(C(=O)N3CCC(C)CC3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000015069506 555869442 /nfs/dbraw/zinc/86/94/42/555869442.db2.gz HNVFDYWSYNCIRB-UHFFFAOYSA-N 1 2 467.610 3.248 50 0 JGAALO COc1ccc(-n2c3ccccc3nc2SCC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1 ZINC000022132258 555880099 /nfs/dbraw/zinc/88/00/99/555880099.db2.gz QTCOXQYYEQCQGB-UHFFFAOYSA-N 1 2 454.596 3.353 50 0 JGAALO COC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)COc1ccccc1OC)CCO2 ZINC000012037944 555890955 /nfs/dbraw/zinc/89/09/55/555890955.db2.gz XXCXWWYRUWTMMD-NRFANRHFSA-N 1 2 468.550 3.023 50 0 JGAALO COC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)COc1ccccc1OC)CCO2 ZINC000012037944 555890957 /nfs/dbraw/zinc/89/09/57/555890957.db2.gz XXCXWWYRUWTMMD-NRFANRHFSA-N 1 2 468.550 3.023 50 0 JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC4CCCCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414698 555906222 /nfs/dbraw/zinc/90/62/22/555906222.db2.gz GSKLQRZSKKMZJO-QFIPXVFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC4CCCCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414698 555906223 /nfs/dbraw/zinc/90/62/23/555906223.db2.gz GSKLQRZSKKMZJO-QFIPXVFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)C4CCCCC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415534 555907784 /nfs/dbraw/zinc/90/77/84/555907784.db2.gz GOJBEXIZWGPCNY-QFIPXVFZSA-N 1 2 490.564 3.496 50 0 biogenic JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)C4CCCCC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415534 555907788 /nfs/dbraw/zinc/90/77/88/555907788.db2.gz GOJBEXIZWGPCNY-QFIPXVFZSA-N 1 2 490.564 3.496 50 0 biogenic JGAALO O=C(Nc1ccccc1)C1CC[NH+]([C@H]2CC(=O)N(c3ccccc3Br)C2=O)CC1 ZINC000015470133 555910132 /nfs/dbraw/zinc/91/01/32/555910132.db2.gz RRUDETBSUUBIOA-IBGZPJMESA-N 1 2 456.340 3.432 50 0 JGAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cc(OC)ccc1OC ZINC000015518399 555912756 /nfs/dbraw/zinc/91/27/56/555912756.db2.gz MGCIZYDUKGPMKI-QGZVFWFLSA-N 1 2 489.594 3.386 50 0 JGAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@H+]1CCC[C@@H]1c1cc(OC)ccc1OC ZINC000015518399 555912757 /nfs/dbraw/zinc/91/27/57/555912757.db2.gz MGCIZYDUKGPMKI-QGZVFWFLSA-N 1 2 489.594 3.386 50 0 JGAALO Cc1nn(-c2nc(C)c(C(=O)N3CC[NH+](CCO)CC3)s2)c(C)c1Cc1ccccc1Cl ZINC000015669181 555923305 /nfs/dbraw/zinc/92/33/05/555923305.db2.gz PWEUFAVGBHJXQA-UHFFFAOYSA-N 1 2 474.030 3.248 50 0 JGAALO O=C(CC(c1ccccc1)c1ccccc1)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163256 555931930 /nfs/dbraw/zinc/93/19/30/555931930.db2.gz NQOMHRPWFKKMKZ-UHFFFAOYSA-N 1 2 492.645 3.262 50 0 JGAALO CN(Cc1c[nH+]c2ccccn12)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O ZINC000012167667 555933739 /nfs/dbraw/zinc/93/37/39/555933739.db2.gz KQKFLLGKLJAUBW-AREMUKBSSA-N 1 2 462.525 3.461 50 0 JGAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1)C(=O)NC(=O)NC1CC1 ZINC000012344188 555955908 /nfs/dbraw/zinc/95/59/08/555955908.db2.gz POYIWVLCYIFUAK-AWEZNQCLSA-N 1 2 494.568 3.323 50 0 JGAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1cccc(C(F)(F)F)c1 ZINC000022909076 555966532 /nfs/dbraw/zinc/96/65/32/555966532.db2.gz HLEBLZSMLYIMCK-UHFFFAOYSA-N 1 2 496.555 3.204 50 0 JGAALO O=C1CCSc2ccc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)cc2N1 ZINC000015728439 555968635 /nfs/dbraw/zinc/96/86/35/555968635.db2.gz XQTSEBBZTRWBPL-UHFFFAOYSA-N 1 2 482.027 3.160 50 0 JGAALO C[C@H](C(=O)NC1CCCC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000022915435 555969767 /nfs/dbraw/zinc/96/97/67/555969767.db2.gz ZPVXIKHVYXFBNI-CQSZACIVSA-N 1 2 460.928 3.362 50 0 JGAALO COc1ccc(F)cc1CN1CC[NH+](CC(=O)N2CCC(c3nc4ccccc4o3)CC2)CC1 ZINC000022918797 555972390 /nfs/dbraw/zinc/97/23/90/555972390.db2.gz ZDUMIFJNRQAVAE-UHFFFAOYSA-N 1 2 466.557 3.499 50 0 JGAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000022921785 555975498 /nfs/dbraw/zinc/97/54/98/555975498.db2.gz CNLMYJAVKBACAF-UHFFFAOYSA-N 1 2 456.974 3.311 50 0 JGAALO O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022923906 555976585 /nfs/dbraw/zinc/97/65/85/555976585.db2.gz MFYVVMHPQNIUJL-XMMPIXPASA-N 1 2 474.557 3.204 50 0 JGAALO O=C(c1ccccc1)c1ccc(OC[C@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022923906 555976587 /nfs/dbraw/zinc/97/65/87/555976587.db2.gz MFYVVMHPQNIUJL-XMMPIXPASA-N 1 2 474.557 3.204 50 0 JGAALO CCCNC(=O)C[NH+]1CCN(Cn2nc(-c3ccccc3)n(-c3cccc(C)c3)c2=S)CC1 ZINC000022924596 555976932 /nfs/dbraw/zinc/97/69/32/555976932.db2.gz PICZVVSCFFJQGX-UHFFFAOYSA-N 1 2 464.639 3.480 50 0 JGAALO O=C(COc1ccccc1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000012452363 555981211 /nfs/dbraw/zinc/98/12/11/555981211.db2.gz WFXQHPILXIXWOF-JOCHJYFZSA-N 1 2 453.608 3.100 50 0 JGAALO COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1 ZINC000012521021 555991799 /nfs/dbraw/zinc/99/17/99/555991799.db2.gz SVXBZXQLSIXCKC-FQEVSTJZSA-N 1 2 457.552 3.430 50 0 JGAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774031 555992326 /nfs/dbraw/zinc/99/23/26/555992326.db2.gz HQRFMIOQMOIPEV-SANMLTNESA-N 1 2 472.564 3.336 50 0 JGAALO Cc1oc(-c2ccc(C(=O)NC[C@@H]3COCCO3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785924 556005101 /nfs/dbraw/zinc/00/51/01/556005101.db2.gz ZIGATYGMUHKRNI-XMMPIXPASA-N 1 2 476.577 3.117 50 0 JGAALO CC[C@H](C)[N@H+](CCNC(=O)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)Cc1ccco1 ZINC000015786811 556006495 /nfs/dbraw/zinc/00/64/95/556006495.db2.gz MJUFGGNIYWHRRV-HNNXBMFYSA-N 1 2 480.974 3.320 50 0 JGAALO CC[C@H](C)[N@@H+](CCNC(=O)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)Cc1ccco1 ZINC000015786811 556006498 /nfs/dbraw/zinc/00/64/98/556006498.db2.gz MJUFGGNIYWHRRV-HNNXBMFYSA-N 1 2 480.974 3.320 50 0 JGAALO COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2[nH+]ccn2C)c1 ZINC000012535354 556007855 /nfs/dbraw/zinc/00/78/55/556007855.db2.gz JHMUSSJJXZMWCC-QHCPKHFHSA-N 1 2 482.606 3.044 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)CC[C@@]2(Cc3ccc(OC)c(OC)c3)CCC(=O)N2)CC1 ZINC000023129259 556018438 /nfs/dbraw/zinc/01/84/38/556018438.db2.gz YNNBHYGZISHDKQ-MUUNZHRXSA-N 1 2 495.620 3.028 50 0 JGAALO COc1ccc(C[N@H+]2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c(F)c1 ZINC000023129337 556018806 /nfs/dbraw/zinc/01/88/06/556018806.db2.gz DLSFOEXBFVPCDS-UHFFFAOYSA-N 1 2 471.554 3.054 50 0 JGAALO COc1ccc(C[N@@H+]2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c(F)c1 ZINC000023129337 556018809 /nfs/dbraw/zinc/01/88/09/556018809.db2.gz DLSFOEXBFVPCDS-UHFFFAOYSA-N 1 2 471.554 3.054 50 0 JGAALO O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012543181 556019122 /nfs/dbraw/zinc/01/91/22/556019122.db2.gz UUZZSYDECDVOQX-JXMROGBWSA-N 1 2 468.623 3.004 50 0 JGAALO O=C(COc1ccccc1C(=O)NCCCn1cc[nH+]c1)Nc1ccc(Br)cc1 ZINC000023238578 556033316 /nfs/dbraw/zinc/03/33/16/556033316.db2.gz VCRXDPWXMGXCKL-UHFFFAOYSA-N 1 2 457.328 3.483 50 0 JGAALO COCCn1c2ccccc2nc1SCC(=O)N1CC[NH+](Cc2cc(OC)c(OC)cc2C)CC1 ZINC000023297000 556039022 /nfs/dbraw/zinc/03/90/22/556039022.db2.gz BXVHUELBSRVAOU-UHFFFAOYSA-N 1 2 498.649 3.445 50 0 JGAALO CC(=O)c1ccc(N2CC[NH+](CC(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)CC2)cc1 ZINC000012554919 556039880 /nfs/dbraw/zinc/03/98/80/556039880.db2.gz VLLXHHPWCFURED-UHFFFAOYSA-N 1 2 472.992 3.148 50 0 JGAALO O=C(CNS(=O)(=O)c1cccs1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000015865775 556042203 /nfs/dbraw/zinc/04/22/03/556042203.db2.gz CWWLWUSIAVKMLL-UHFFFAOYSA-N 1 2 491.585 3.238 50 0 JGAALO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CC[NH+](Cc4ccco4)CC3)c2)cc1 ZINC000012557248 556044855 /nfs/dbraw/zinc/04/48/55/556044855.db2.gz QLIIFCLPUJGMOY-UHFFFAOYSA-N 1 2 469.563 3.437 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012559762 556050789 /nfs/dbraw/zinc/05/07/89/556050789.db2.gz MMTHEIWVMXXPSJ-NRFANRHFSA-N 1 2 474.533 3.005 50 0 JGAALO COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CC[N@H+](C/C=C/c1ccco1)CC2 ZINC000012571891 556073955 /nfs/dbraw/zinc/07/39/55/556073955.db2.gz CJCYGPIOBNMCKZ-XBXARRHUSA-N 1 2 460.530 3.346 50 0 JGAALO COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CC[N@@H+](C/C=C/c1ccco1)CC2 ZINC000012571891 556073958 /nfs/dbraw/zinc/07/39/58/556073958.db2.gz CJCYGPIOBNMCKZ-XBXARRHUSA-N 1 2 460.530 3.346 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)cc1 ZINC000012573348 556074169 /nfs/dbraw/zinc/07/41/69/556074169.db2.gz SEECZGQBZYLIAQ-QFIPXVFZSA-N 1 2 452.580 3.035 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 ZINC000012578175 556077372 /nfs/dbraw/zinc/07/73/72/556077372.db2.gz ORWVYCZMKJULQW-OAQYLSRUSA-N 1 2 474.533 3.392 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1F ZINC000023737886 556086801 /nfs/dbraw/zinc/08/68/01/556086801.db2.gz VZTNNZPKDFWNRS-QFIPXVFZSA-N 1 2 465.525 3.113 50 0 JGAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000023817627 556089345 /nfs/dbraw/zinc/08/93/45/556089345.db2.gz XJYMJMGKIXRAKX-QFIPXVFZSA-N 1 2 455.986 3.341 50 0 JGAALO O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1 ZINC000023818623 556089619 /nfs/dbraw/zinc/08/96/19/556089619.db2.gz QNZFFOUDMTZXBI-JOCHJYFZSA-N 1 2 467.997 3.472 50 0 JGAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)CC1 ZINC000023819266 556090146 /nfs/dbraw/zinc/09/01/46/556090146.db2.gz CKWLLUPNRRABOI-OAHLLOKOSA-N 1 2 450.008 3.490 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)cc1 ZINC000023935321 556101702 /nfs/dbraw/zinc/10/17/02/556101702.db2.gz PNJGILYJRUQFBY-QHCPKHFHSA-N 1 2 493.633 3.263 50 0 JGAALO O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023936945 556103341 /nfs/dbraw/zinc/10/33/41/556103341.db2.gz WTLCPEWGOOTTMX-UHFFFAOYSA-N 1 2 477.586 3.380 50 0 JGAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015998887 556103856 /nfs/dbraw/zinc/10/38/56/556103856.db2.gz HMGCLYHTDAFRSV-DAKPEJIASA-N 1 2 499.976 3.236 50 0 JGAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015998887 556103859 /nfs/dbraw/zinc/10/38/59/556103859.db2.gz HMGCLYHTDAFRSV-DAKPEJIASA-N 1 2 499.976 3.236 50 0 JGAALO C[C@@H](NS(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1)c1ccccc1 ZINC000023957176 556106630 /nfs/dbraw/zinc/10/66/30/556106630.db2.gz YJMWKBHNYUXIHR-OAQYLSRUSA-N 1 2 493.629 3.488 50 0 JGAALO O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023967887 556107518 /nfs/dbraw/zinc/10/75/18/556107518.db2.gz BKBJIQCKPMPNJJ-UHFFFAOYSA-N 1 2 453.546 3.373 50 0 JGAALO O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023994831 556115098 /nfs/dbraw/zinc/11/50/98/556115098.db2.gz LLPYMEVZCWPAOH-UHFFFAOYSA-N 1 2 474.590 3.418 50 0 JGAALO O=C(Cn1c2ccccc2nc1-c1cscn1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023995207 556115404 /nfs/dbraw/zinc/11/54/04/556115404.db2.gz AYRUAVTURKTRSQ-UHFFFAOYSA-N 1 2 459.575 3.439 50 0 JGAALO COc1cc(OC)cc([C@@H](NC(=O)CCc2nc(-c3cccs3)no2)c2[nH+]ccn2C)c1 ZINC000024023854 556116944 /nfs/dbraw/zinc/11/69/44/556116944.db2.gz QTEBTPBHRXSDHW-HXUWFJFHSA-N 1 2 453.524 3.387 50 0 JGAALO COc1cc(OC)cc([C@H](NC(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)c2[nH+]ccn2C)c1 ZINC000024024449 556117384 /nfs/dbraw/zinc/11/73/84/556117384.db2.gz NPMSPJDPZRZDBJ-HXOBKFHXSA-N 1 2 480.590 3.418 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)cc1 ZINC000024060651 556118362 /nfs/dbraw/zinc/11/83/62/556118362.db2.gz BBBNRTOZRWZKNC-UHFFFAOYSA-N 1 2 474.586 3.478 50 0 JGAALO O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000024528006 556134318 /nfs/dbraw/zinc/13/43/18/556134318.db2.gz AODSHLGQFVTDFR-UHFFFAOYSA-N 1 2 487.025 3.283 50 0 JGAALO COc1ccc(C[NH+]2CCN(C(=O)CN3C(=S)N=NC3c3cccc(C)c3)CC2)cc1F ZINC000024638214 556143216 /nfs/dbraw/zinc/14/32/16/556143216.db2.gz FQHFOYHFMLFQBI-UHFFFAOYSA-N 1 2 455.559 3.034 50 0 JGAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)c1 ZINC000024664576 556144694 /nfs/dbraw/zinc/14/46/94/556144694.db2.gz YGLTURZPCNLDQB-UHFFFAOYSA-N 1 2 495.601 3.463 50 0 JGAALO CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)cc1 ZINC000016638519 556149435 /nfs/dbraw/zinc/14/94/35/556149435.db2.gz MNSZZAOJVLPDMX-UHFFFAOYSA-N 1 2 464.547 3.047 50 0 JGAALO O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1CCC[NH+]1CCOCC1 ZINC000016741716 556156797 /nfs/dbraw/zinc/15/67/97/556156797.db2.gz PDUIBYFNRAKJBR-OAQYLSRUSA-N 1 2 454.910 3.420 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 ZINC000024830162 556157762 /nfs/dbraw/zinc/15/77/62/556157762.db2.gz CRJJICCZHHKLMF-UHFFFAOYSA-N 1 2 459.525 3.348 50 0 JGAALO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000012950424 556159854 /nfs/dbraw/zinc/15/98/54/556159854.db2.gz SKPDSAFDSYAVTM-TVQWTUMOSA-N 1 2 454.526 3.287 50 0 JGAALO CCC[N@H+](CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1nnc(-c2cccs2)o1 ZINC000012973917 556165796 /nfs/dbraw/zinc/16/57/96/556165796.db2.gz UVXSCANNKQFPNY-UHFFFAOYSA-N 1 2 459.597 3.056 50 0 JGAALO CCC[N@@H+](CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1nnc(-c2cccs2)o1 ZINC000012973917 556165798 /nfs/dbraw/zinc/16/57/98/556165798.db2.gz UVXSCANNKQFPNY-UHFFFAOYSA-N 1 2 459.597 3.056 50 0 JGAALO CC1(C)[C@@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CC[NH+]1CCOCC1 ZINC000024979940 556168028 /nfs/dbraw/zinc/16/80/28/556168028.db2.gz IRZBCIOKWMCQRV-OAQYLSRUSA-N 1 2 453.543 3.289 50 0 JGAALO COC(=O)c1cc(NC(=O)CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cn1C ZINC000024983305 556168966 /nfs/dbraw/zinc/16/89/66/556168966.db2.gz JXODAURZEXZGPR-UHFFFAOYSA-N 1 2 482.531 3.436 50 0 JGAALO Cc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012990059 556183438 /nfs/dbraw/zinc/18/34/38/556183438.db2.gz LXKBOWDHRGTCJN-UHFFFAOYSA-N 1 2 451.386 3.199 50 0 JGAALO COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)c1 ZINC000012998988 556191596 /nfs/dbraw/zinc/19/15/96/556191596.db2.gz BPSUZGWXWZLOPC-UHFFFAOYSA-N 1 2 465.575 3.454 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1 ZINC000016975215 556193532 /nfs/dbraw/zinc/19/35/32/556193532.db2.gz WKQFTGTVAKRFOV-INIZCTEOSA-N 1 2 451.708 3.065 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000013002338 556195316 /nfs/dbraw/zinc/19/53/16/556195316.db2.gz LPEAEMFCLHNTIT-UHFFFAOYSA-N 1 2 479.602 3.274 50 0 JGAALO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)CC2)cc1 ZINC000025173560 556202298 /nfs/dbraw/zinc/20/22/98/556202298.db2.gz YTCGXOATFYJBQV-UHFFFAOYSA-N 1 2 496.589 3.148 50 0 JGAALO COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2nc(N3CCOCC3)cc(C)[nH+]2)cc1 ZINC000017026555 556206587 /nfs/dbraw/zinc/20/65/87/556206587.db2.gz BBXBVOQSLJOJML-UHFFFAOYSA-N 1 2 469.567 3.483 50 0 JGAALO COc1ccc(NC(=S)NCC[NH+]2CCN(C(=S)Nc3ccc(OC)cc3)CC2)cc1 ZINC000025329612 556209040 /nfs/dbraw/zinc/20/90/40/556209040.db2.gz KHKLBSBDOTXPTC-UHFFFAOYSA-N 1 2 459.641 3.005 50 0 JGAALO O=S(=O)(Nc1ccccc1Cl)c1cc(NC(=S)NCC[NH+]2CCOCC2)ccc1Cl ZINC000025538430 556219353 /nfs/dbraw/zinc/21/93/53/556219353.db2.gz GYGOLFZWGYVOBM-UHFFFAOYSA-N 1 2 489.450 3.413 50 0 JGAALO CC(C)CN(C(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013032044 556230241 /nfs/dbraw/zinc/23/02/41/556230241.db2.gz GDABEFBWWRQLGR-GOSISDBHSA-N 1 2 498.653 3.211 50 0 JGAALO CC(C)CN(C(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013032044 556230243 /nfs/dbraw/zinc/23/02/43/556230243.db2.gz GDABEFBWWRQLGR-GOSISDBHSA-N 1 2 498.653 3.211 50 0 JGAALO CC(C)c1ccc(-n2cnnc2SCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1 ZINC000026690973 556259945 /nfs/dbraw/zinc/25/99/45/556259945.db2.gz GQBWGMJNQOMKNX-UHFFFAOYSA-N 1 2 452.584 3.031 50 0 JGAALO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21 ZINC000017701799 556263818 /nfs/dbraw/zinc/26/38/18/556263818.db2.gz BALKVWRFJGOTKO-HXUWFJFHSA-N 1 2 452.580 3.172 50 0 JGAALO O=C(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21 ZINC000017701799 556263822 /nfs/dbraw/zinc/26/38/22/556263822.db2.gz BALKVWRFJGOTKO-HXUWFJFHSA-N 1 2 452.580 3.172 50 0 JGAALO C[C@H](c1nc2ccccc2s1)N1CCN(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000026893029 556265528 /nfs/dbraw/zinc/26/55/28/556265528.db2.gz MZKXJFCJZJDILT-HXUWFJFHSA-N 1 2 479.650 3.446 50 0 JGAALO O=S(=O)(c1ccccc1)N1CC[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000017740582 556265515 /nfs/dbraw/zinc/26/55/15/556265515.db2.gz HGCVAHJENYTXQP-QHCPKHFHSA-N 1 2 452.576 3.100 50 0 JGAALO Cc1cccc2c(=O)n(CCC(=O)N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)cnc12 ZINC000027106401 556274027 /nfs/dbraw/zinc/27/40/27/556274027.db2.gz OFKJYAGAJSNIHM-UHFFFAOYSA-N 1 2 458.484 3.458 50 0 JGAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c1 ZINC000018010104 556276011 /nfs/dbraw/zinc/27/60/11/556276011.db2.gz HUVYUNNXTTZJFY-UHFFFAOYSA-N 1 2 487.622 3.261 50 0 JGAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)C[N@H+](C)Cc2ccc(OC)c(OC)c2)ccc1C ZINC000013096164 556289997 /nfs/dbraw/zinc/28/99/97/556289997.db2.gz QPVVJGHPONEECY-UHFFFAOYSA-N 1 2 463.600 3.113 50 0 JGAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)C[N@@H+](C)Cc2ccc(OC)c(OC)c2)ccc1C ZINC000013096164 556290000 /nfs/dbraw/zinc/29/00/00/556290000.db2.gz QPVVJGHPONEECY-UHFFFAOYSA-N 1 2 463.600 3.113 50 0 JGAALO CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000013117554 556327792 /nfs/dbraw/zinc/32/77/92/556327792.db2.gz BMUFFKXCAFNSBO-UHFFFAOYSA-N 1 2 485.650 3.402 50 0 JGAALO CSCC[C@@H](C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1C(=O)c2ccccc2C1=O ZINC000013118123 556331123 /nfs/dbraw/zinc/33/11/23/556331123.db2.gz XORSKNHTRKMIJR-NRFANRHFSA-N 1 2 472.010 3.402 50 0 JGAALO NC(=O)c1ccsc1NC(=O)CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000028845634 556342730 /nfs/dbraw/zinc/34/27/30/556342730.db2.gz PFCDCIIYHLQDAW-UHFFFAOYSA-N 1 2 461.897 3.065 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)C2)s1 ZINC000029071370 556346140 /nfs/dbraw/zinc/34/61/40/556346140.db2.gz PXZFIJDDFWSCCA-QUCCMNQESA-N 1 2 458.609 3.097 50 0 JGAALO COc1ccc(C[N@H+]2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000019739958 556363629 /nfs/dbraw/zinc/36/36/29/556363629.db2.gz VUKYZMCCJBLNSC-SFHVURJKSA-N 1 2 495.576 3.359 50 0 JGAALO COc1ccc(C[N@@H+]2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000019739958 556363634 /nfs/dbraw/zinc/36/36/34/556363634.db2.gz VUKYZMCCJBLNSC-SFHVURJKSA-N 1 2 495.576 3.359 50 0 JGAALO C[C@@H]1C[C@H]1c1ccc(C[N@H+](CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C2CC2)o1 ZINC000030152421 556363769 /nfs/dbraw/zinc/36/37/69/556363769.db2.gz AGBFQYUEOFKREQ-AUSIDOKSSA-N 1 2 471.623 3.042 50 0 JGAALO C[C@@H]1C[C@H]1c1ccc(C[N@@H+](CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C2CC2)o1 ZINC000030152421 556363772 /nfs/dbraw/zinc/36/37/72/556363772.db2.gz AGBFQYUEOFKREQ-AUSIDOKSSA-N 1 2 471.623 3.042 50 0 JGAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(CCC(C)C)C4=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124492 556427260 /nfs/dbraw/zinc/42/72/60/556427260.db2.gz NXXSTGITQQJMRQ-UHFFFAOYSA-N 1 2 479.533 3.306 50 0 biogenic JGAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(CCC(C)C)C4=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124492 556427261 /nfs/dbraw/zinc/42/72/61/556427261.db2.gz NXXSTGITQQJMRQ-UHFFFAOYSA-N 1 2 479.533 3.306 50 0 biogenic JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000032493154 556436691 /nfs/dbraw/zinc/43/66/91/556436691.db2.gz ASYFVYYNURVBFQ-UHFFFAOYSA-N 1 2 455.502 3.213 50 0 JGAALO COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000032622115 556451794 /nfs/dbraw/zinc/45/17/94/556451794.db2.gz AXQKHDILJADSMS-QFIPXVFZSA-N 1 2 484.936 3.428 50 0 JGAALO Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)no1 ZINC000032808745 556498368 /nfs/dbraw/zinc/49/83/68/556498368.db2.gz BKYHXSDVOBGKRR-HNNXBMFYSA-N 1 2 470.517 3.406 50 0 JGAALO CCOC(=O)c1sc2nc(C[NH+](C)C)n(C[C@H](O)COc3c(C)cccc3C)c(=O)c2c1C ZINC000032809825 556499752 /nfs/dbraw/zinc/49/97/52/556499752.db2.gz WQYTVERFZOJTDN-KRWDZBQOSA-N 1 2 473.595 3.061 50 0 JGAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(Cc2csc(C(C)(C)C)n2)CC1 ZINC000032935682 556550954 /nfs/dbraw/zinc/55/09/54/556550954.db2.gz FIXVCALRKWZVHJ-LJQANCHMSA-N 1 2 471.671 3.422 50 0 JGAALO CCOC(=O)c1c2c(sc1NC(=O)Cn1c3ccccc3[nH+]c1NCCO)C[C@H](C)CC2 ZINC000032957685 556570860 /nfs/dbraw/zinc/57/08/60/556570860.db2.gz QRVMKKDSAWMIRC-CQSZACIVSA-N 1 2 456.568 3.442 50 0 JGAALO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cccc(-n4cccn4)c2)CCO3)CC1 ZINC000019745079 563015196 /nfs/dbraw/zinc/01/51/96/563015196.db2.gz MRHSTNGFLFLERU-UHFFFAOYSA-N 1 2 489.576 3.181 50 0 JGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)c(F)c2)C1 ZINC000049694034 563203162 /nfs/dbraw/zinc/20/31/62/563203162.db2.gz KVSAJZXFMCVXMA-PXUDHTSWSA-N 1 2 450.536 3.002 50 0 JGAALO COc1cc(C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000056896106 563206134 /nfs/dbraw/zinc/20/61/34/563206134.db2.gz ACWLOSOXSVKTQK-QHCPKHFHSA-N 1 2 476.577 3.401 50 0 JGAALO O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945212 569592631 /nfs/dbraw/zinc/59/26/31/569592631.db2.gz IDWXNTWKLQQVEX-XMMPIXPASA-N 1 2 460.578 3.008 50 0 JGAALO Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945408 569592823 /nfs/dbraw/zinc/59/28/23/569592823.db2.gz AXPBVEMQYWFENN-HSZRJFAPSA-N 1 2 464.541 3.023 50 0 JGAALO Cn1c2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n(C/C=C/c3ccccc3)c2c(=O)[nH]c1=O ZINC000056952856 569593557 /nfs/dbraw/zinc/59/35/57/569593557.db2.gz OHNJHMQZBVTCBR-VMPITWQZSA-N 1 2 490.995 3.112 50 0 JGAALO Cn1c2nc(N3CC[NH+](Cc4cccc(Cl)c4)CC3)n(C/C=C/c3ccccc3)c2c(=O)[nH]c1=O ZINC000056952853 569593608 /nfs/dbraw/zinc/59/36/08/569593608.db2.gz UXTTYHFXKJVRFJ-UXBLZVDNSA-N 1 2 490.995 3.112 50 0 JGAALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057050856 569594047 /nfs/dbraw/zinc/59/40/47/569594047.db2.gz ADFZYLNYXQQAAX-UHFFFAOYSA-N 1 2 456.930 3.377 50 0 JGAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057050652 569594105 /nfs/dbraw/zinc/59/41/05/569594105.db2.gz RYNPKFGQIMIGIH-UHFFFAOYSA-N 1 2 466.538 3.123 50 0 JGAALO 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O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000036441088 569775840 /nfs/dbraw/zinc/77/58/40/569775840.db2.gz KKINUOVBSURAPM-QHCPKHFHSA-N 1 2 487.672 3.290 50 0 JGAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000036441088 569775841 /nfs/dbraw/zinc/77/58/41/569775841.db2.gz KKINUOVBSURAPM-QHCPKHFHSA-N 1 2 487.672 3.290 50 0 JGAALO CCOC(=O)C1C(C[N@H+](CC)C[C@H]2COc3ccccc3O2)=NC(=O)N[C@H]1c1ccccc1 ZINC000037477447 569791283 /nfs/dbraw/zinc/79/12/83/569791283.db2.gz MKDFADSTSZKLQF-MBSDFSHPSA-N 1 2 451.523 3.020 50 0 JGAALO CCOC(=O)C1C(C[N@@H+](CC)C[C@H]2COc3ccccc3O2)=NC(=O)N[C@H]1c1ccccc1 ZINC000037477447 569791284 /nfs/dbraw/zinc/79/12/84/569791284.db2.gz MKDFADSTSZKLQF-MBSDFSHPSA-N 1 2 451.523 3.020 50 0 JGAALO CCOC(=O)C1=C(C[N@H+](CC)C[C@H]2COc3ccccc3O2)NC(=O)N[C@H]1c1ccccc1 ZINC000037477447 569791285 /nfs/dbraw/zinc/79/12/85/569791285.db2.gz MKDFADSTSZKLQF-MBSDFSHPSA-N 1 2 451.523 3.020 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+](CC)C[C@H]2COc3ccccc3O2)NC(=O)N[C@H]1c1ccccc1 ZINC000037477447 569791286 /nfs/dbraw/zinc/79/12/86/569791286.db2.gz MKDFADSTSZKLQF-MBSDFSHPSA-N 1 2 451.523 3.020 50 0 JGAALO O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)C1CCCC1 ZINC000037525616 569793530 /nfs/dbraw/zinc/79/35/30/569793530.db2.gz IZCRXVMLYWOTNM-UHFFFAOYSA-N 1 2 461.610 3.319 50 0 JGAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)[nH]c3n2)CC1 ZINC000101747345 569803655 /nfs/dbraw/zinc/80/36/55/569803655.db2.gz MROPPTNLSZVUFN-UHFFFAOYSA-N 1 2 450.930 3.069 50 0 JGAALO CCOC(=O)[C@H]1CCCN(C(=O)C[N@H+]2Cc3ccccc3O[C@H](c3ccccc3OC)C2)C1 ZINC000039420570 569809792 /nfs/dbraw/zinc/80/97/92/569809792.db2.gz WACATQLPJZMLSL-RDPSFJRHSA-N 1 2 452.551 3.433 50 0 JGAALO CCOC(=O)[C@H]1CCCN(C(=O)C[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3OC)C2)C1 ZINC000039420570 569809794 /nfs/dbraw/zinc/80/97/94/569809794.db2.gz WACATQLPJZMLSL-RDPSFJRHSA-N 1 2 452.551 3.433 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000040149629 569819178 /nfs/dbraw/zinc/81/91/78/569819178.db2.gz LLSHJCSGJASBLW-AQNXPRMDSA-N 1 2 490.649 3.019 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@H+]1CCC[C@H](NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000040149629 569819180 /nfs/dbraw/zinc/81/91/80/569819180.db2.gz LLSHJCSGJASBLW-AQNXPRMDSA-N 1 2 490.649 3.019 50 0 JGAALO CCOC(=O)c1sc2nc(C[N@H+](C[C@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C ZINC000040404767 569827842 /nfs/dbraw/zinc/82/78/42/569827842.db2.gz FYHAMONOEJCQPL-SFHVURJKSA-N 1 2 471.579 3.012 50 0 JGAALO CCOC(=O)c1sc2nc(C[N@@H+](C[C@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C ZINC000040404767 569827844 /nfs/dbraw/zinc/82/78/44/569827844.db2.gz FYHAMONOEJCQPL-SFHVURJKSA-N 1 2 471.579 3.012 50 0 JGAALO COc1ccc(C2=C3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3N(c3ccccc3)[NH2+]2)cc1 ZINC000103519368 569835661 /nfs/dbraw/zinc/83/56/61/569835661.db2.gz UYUXISBWODJUMD-LADGPHEKSA-N 1 2 455.470 3.403 50 0 JGAALO COc1cn(CC(=O)Nc2ccccc2F)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000046053276 569843168 /nfs/dbraw/zinc/84/31/68/569843168.db2.gz KGIPZBVWPJIVNH-UHFFFAOYSA-N 1 2 468.504 3.096 50 0 JGAALO COc1cccc(OC[C@H](O)CNC(=O)C[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 ZINC000104542476 569845924 /nfs/dbraw/zinc/84/59/24/569845924.db2.gz ARUIQIGWZRTYRI-ATIYNZHBSA-N 1 2 462.546 3.187 50 0 JGAALO COc1cccc(OC[C@H](O)CNC(=O)C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 ZINC000104542476 569845926 /nfs/dbraw/zinc/84/59/26/569845926.db2.gz ARUIQIGWZRTYRI-ATIYNZHBSA-N 1 2 462.546 3.187 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000104939412 569847699 /nfs/dbraw/zinc/84/76/99/569847699.db2.gz OIXZDINJOFWNHB-MGPUTAFESA-N 1 2 463.962 3.128 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000104939412 569847700 /nfs/dbraw/zinc/84/77/00/569847700.db2.gz OIXZDINJOFWNHB-MGPUTAFESA-N 1 2 463.962 3.128 50 0 JGAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)Nc3ccccc3)co1)CC2 ZINC000049543274 569848368 /nfs/dbraw/zinc/84/83/68/569848368.db2.gz ATPCIWIUYHQLMQ-UHFFFAOYSA-N 1 2 450.491 3.233 50 0 biogenic JGAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)Nc3ccccc3)co1)CC2 ZINC000049543274 569848369 /nfs/dbraw/zinc/84/83/69/569848369.db2.gz ATPCIWIUYHQLMQ-UHFFFAOYSA-N 1 2 450.491 3.233 50 0 biogenic JGAALO COc1cccc(NC(=O)COc2coc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)c1 ZINC000049543120 569848437 /nfs/dbraw/zinc/84/84/37/569848437.db2.gz BPQAKDQFQMUWPL-UHFFFAOYSA-N 1 2 480.517 3.241 50 0 biogenic JGAALO COc1cccc(NC(=O)COc2coc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)c1 ZINC000049543120 569848439 /nfs/dbraw/zinc/84/84/39/569848439.db2.gz BPQAKDQFQMUWPL-UHFFFAOYSA-N 1 2 480.517 3.241 50 0 biogenic JGAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCO1 ZINC000105038866 569851464 /nfs/dbraw/zinc/85/14/64/569851464.db2.gz PNQWAFDEJMMZSJ-VWNXMTODSA-N 1 2 476.976 3.472 50 0 JGAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCO1 ZINC000105038866 569851465 /nfs/dbraw/zinc/85/14/65/569851465.db2.gz PNQWAFDEJMMZSJ-VWNXMTODSA-N 1 2 476.976 3.472 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318403 569851492 /nfs/dbraw/zinc/85/14/92/569851492.db2.gz LRJRMERLCXTQCN-QFIPXVFZSA-N 1 2 454.958 3.252 50 0 JGAALO Cc1nn(Cc2ccccc2)c2sc(C(=O)NC[C@@]3([NH+]4CCOCC4)CCSC3)cc12 ZINC000195555334 569873630 /nfs/dbraw/zinc/87/36/30/569873630.db2.gz JDXMRERITHDLCH-QHCPKHFHSA-N 1 2 456.637 3.392 50 0 JGAALO CCOC(=O)[C@H]1CCCN(C(=O)C[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)C1 ZINC000215991786 569877824 /nfs/dbraw/zinc/87/78/24/569877824.db2.gz WACATQLPJZMLSL-GBXCKJPGSA-N 1 2 452.551 3.433 50 0 JGAALO CCOC(=O)[C@H]1CCCN(C(=O)C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)C1 ZINC000215991786 569877825 /nfs/dbraw/zinc/87/78/25/569877825.db2.gz WACATQLPJZMLSL-GBXCKJPGSA-N 1 2 452.551 3.433 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@H+]1CCC[C@@H](NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000229821842 570041317 /nfs/dbraw/zinc/04/13/17/570041317.db2.gz LLSHJCSGJASBLW-VAMGGRTRSA-N 1 2 490.649 3.019 50 0 JGAALO CC(C)n1nccc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 ZINC000229821842 570041316 /nfs/dbraw/zinc/04/13/16/570041316.db2.gz LLSHJCSGJASBLW-VAMGGRTRSA-N 1 2 490.649 3.019 50 0 JGAALO O=C(C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)N1CC[C@@H](c2ccccc2)C1 ZINC000245060752 570054521 /nfs/dbraw/zinc/05/45/21/570054521.db2.gz PZOZCTZPZRHVCU-XMMPIXPASA-N 1 2 496.611 3.070 50 0 JGAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)N1CC[C@@H](c2ccccc2)C1 ZINC000245060752 570054522 /nfs/dbraw/zinc/05/45/22/570054522.db2.gz PZOZCTZPZRHVCU-XMMPIXPASA-N 1 2 496.611 3.070 50 0 JGAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000245257857 570060779 /nfs/dbraw/zinc/06/07/79/570060779.db2.gz DZSLYPZOXGPKIN-DFBJGRDBSA-N 1 2 478.593 3.385 50 0 JGAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000245257857 570060781 /nfs/dbraw/zinc/06/07/81/570060781.db2.gz DZSLYPZOXGPKIN-DFBJGRDBSA-N 1 2 478.593 3.385 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000245257857 570060783 /nfs/dbraw/zinc/06/07/83/570060783.db2.gz DZSLYPZOXGPKIN-DFBJGRDBSA-N 1 2 478.593 3.385 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000245257857 570060784 /nfs/dbraw/zinc/06/07/84/570060784.db2.gz DZSLYPZOXGPKIN-DFBJGRDBSA-N 1 2 478.593 3.385 50 0 JGAALO CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4CCC[N@@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000252383393 570080083 /nfs/dbraw/zinc/08/00/83/570080083.db2.gz VLGJOAPBJSCFFS-XSDIEEQYSA-N 1 2 452.894 3.100 50 0 JGAALO CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4CCC[N@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000252383393 570080084 /nfs/dbraw/zinc/08/00/84/570080084.db2.gz VLGJOAPBJSCFFS-XSDIEEQYSA-N 1 2 452.894 3.100 50 0 JGAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5cccc6[nH]ccc65)CC4)c3CO2)cc1 ZINC000263615197 570172641 /nfs/dbraw/zinc/17/26/41/570172641.db2.gz BBZNAKWAQGIJRS-AREMUKBSSA-N 1 2 486.576 3.434 50 0 JGAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5cccc6[nH]ccc65)CC4)c3CO2)cc1 ZINC000263615198 570172695 /nfs/dbraw/zinc/17/26/95/570172695.db2.gz BBZNAKWAQGIJRS-SANMLTNESA-N 1 2 486.576 3.434 50 0 JGAALO O=C(Cc1c[nH]c2ccccc12)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1 ZINC000263615862 570172961 /nfs/dbraw/zinc/17/29/61/570172961.db2.gz FOSWURFROXWUCF-SANMLTNESA-N 1 2 488.567 3.493 50 0 JGAALO O=C(NCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263616505 570173010 /nfs/dbraw/zinc/17/30/10/570173010.db2.gz JBJAMFKLGFDYTF-XMMPIXPASA-N 1 2 464.545 3.153 50 0 JGAALO O=C(Nc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263616962 570173144 /nfs/dbraw/zinc/17/31/44/570173144.db2.gz LKASGLSQMGJRTA-HSZRJFAPSA-N 1 2 450.518 3.475 50 0 JGAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)CCc5ccccc5)CC4)c3CO2)cc1 ZINC000263617124 570173199 /nfs/dbraw/zinc/17/31/99/570173199.db2.gz MDQDKMFWUPZKGK-AREMUKBSSA-N 1 2 475.593 3.272 50 0 JGAALO COc1cc(C[N@@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2nonc2C)ccc1O ZINC000299764456 570175024 /nfs/dbraw/zinc/17/50/24/570175024.db2.gz ZZDHQBZRODPMKZ-QUCCMNQESA-N 1 2 472.542 3.283 50 0 JGAALO COc1cc(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCc2nonc2C)ccc1O ZINC000299764456 570175025 /nfs/dbraw/zinc/17/50/25/570175025.db2.gz ZZDHQBZRODPMKZ-QUCCMNQESA-N 1 2 472.542 3.283 50 0 JGAALO CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C[NH2+]Cc1ccc(S(N)(=O)=O)cc1 ZINC000299767071 570175324 /nfs/dbraw/zinc/17/53/24/570175324.db2.gz DNQYDPUHSAHJLT-UHFFFAOYSA-N 1 2 497.602 3.110 50 0 JGAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CC23CCN(C(=O)[C@@H](C)n2nc(C)cc2C)CC3)CC1 ZINC000299770699 570175866 /nfs/dbraw/zinc/17/58/66/570175866.db2.gz VQFAHMRGWVYRER-ISKFKSNPSA-N 1 2 493.652 3.043 50 0 JGAALO CCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000003036452 194214332 /nfs/dbraw/zinc/21/43/32/194214332.db2.gz ARPCYAVCZTXPFR-AREMUKBSSA-N 1 2 473.533 3.026 50 0 JGAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000003476495 194331375 /nfs/dbraw/zinc/33/13/75/194331375.db2.gz NYBHQRSNFQMKOD-UHFFFAOYSA-N 1 2 480.512 3.151 50 0 JGAALO COc1ccc([C@H]2[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N2C)cc1 ZINC000003657871 194354272 /nfs/dbraw/zinc/35/42/72/194354272.db2.gz ZKLGBCFKTCJMJF-DQEYMECFSA-N 1 2 456.546 3.350 50 0 JGAALO C[C@H](c1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012594930 195043164 /nfs/dbraw/zinc/04/31/64/195043164.db2.gz ZOCNIKYZVIQGCN-QAPCUYQASA-N 1 2 471.558 3.077 50 0 JGAALO C[C@H](c1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012594917 195043324 /nfs/dbraw/zinc/04/33/24/195043324.db2.gz ZOCNIKYZVIQGCN-CRAIPNDOSA-N 1 2 471.558 3.077 50 0 JGAALO 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CC[NH+](CC)[C@H](CNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccccc1Cl ZINC000012856642 195158059 /nfs/dbraw/zinc/15/80/59/195158059.db2.gz CGYLVCMXDWIPBH-HXUWFJFHSA-N 1 2 482.986 3.275 50 0 JGAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)COc2ccc(Br)cc2F)cc1 ZINC000012905395 195179250 /nfs/dbraw/zinc/17/92/50/195179250.db2.gz JGSYHECNDPMASM-LJQANCHMSA-N 1 2 451.336 3.465 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2cccc(I)c2)cc1 ZINC000012905384 195179389 /nfs/dbraw/zinc/17/93/89/195179389.db2.gz LDLGRFFKHQVCFH-IBGZPJMESA-N 1 2 450.320 3.403 50 0 JGAALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1C ZINC000020614874 195187370 /nfs/dbraw/zinc/18/73/70/195187370.db2.gz MPVKSQFDLGLOHE-QFIPXVFZSA-N 1 2 455.580 3.438 50 0 JGAALO C[C@@H](CCc1ccccc1)NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020679027 195203448 /nfs/dbraw/zinc/20/34/48/195203448.db2.gz CRPJUVISTAYQQJ-NRFANRHFSA-N 1 2 488.723 3.284 50 0 JGAALO Cc1ccc(C)c(N2CCN(C(=O)C[C@H](C(=O)N3CCc4ccccc43)n3cc[nH+]c3)CC2)c1 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C[C@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCCO3 ZINC000013591598 555526171 /nfs/dbraw/zinc/52/61/71/555526171.db2.gz UPSVRHXPJZODJX-SFHVURJKSA-N 1 2 485.606 3.190 50 0 JGAALO Cc1ncsc1CCC(=O)N1CCC[C@H](c2nc(SCC[NH+]3CCOCC3)ncc2C)C1 ZINC000019939907 555558244 /nfs/dbraw/zinc/55/82/44/555558244.db2.gz PWYWZRCYMMRFSH-IBGZPJMESA-N 1 2 475.684 3.313 50 0 JGAALO Cn1c(CCNC(=O)c2cccc(-c3ccc(F)cc3)c2)nnc1SCC[NH+]1CCOCC1 ZINC000019957081 555572001 /nfs/dbraw/zinc/57/20/01/555572001.db2.gz NMYKQTXTNWSPQS-UHFFFAOYSA-N 1 2 469.586 3.018 50 0 JGAALO O=C(CCC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1 ZINC000013758748 555611895 /nfs/dbraw/zinc/61/18/95/555611895.db2.gz LSQJKWYXLHVYPH-UHFFFAOYSA-N 1 2 461.897 3.273 50 0 JGAALO Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000020096098 555632301 /nfs/dbraw/zinc/63/23/01/555632301.db2.gz YGEXIZWGUQSGSC-XMMPIXPASA-N 1 2 492.645 3.312 50 0 JGAALO 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O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CC[NH+](CCOc3ccccc3)CC2)C1 ZINC000014129479 555699364 /nfs/dbraw/zinc/69/93/64/555699364.db2.gz GVFXBSVRLGEXRS-OAQYLSRUSA-N 1 2 455.986 3.415 50 0 JGAALO COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000014168120 555720597 /nfs/dbraw/zinc/72/05/97/555720597.db2.gz MTDAXICXVDCYQG-UHFFFAOYSA-N 1 2 465.575 3.454 50 0 JGAALO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000014185693 555726963 /nfs/dbraw/zinc/72/69/63/555726963.db2.gz PCMSTFJVLBLUNC-SANMLTNESA-N 1 2 468.557 3.497 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)cc1 ZINC000010656285 555730685 /nfs/dbraw/zinc/73/06/85/555730685.db2.gz CWDGLKJPBCUSNY-QFIPXVFZSA-N 1 2 470.570 3.174 50 0 JGAALO Cn1cc[nH+]c1[C@H](NC(=O)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1)c1ccccc1 ZINC000011121358 555761346 /nfs/dbraw/zinc/76/13/46/555761346.db2.gz QUXKQOAADOWYSR-RUZDIDTESA-N 1 2 499.571 3.309 50 0 JGAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccccc2F)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308315 555764176 /nfs/dbraw/zinc/76/41/76/555764176.db2.gz QOODOQQOVOFLJK-JOCHJYFZSA-N 1 2 452.482 3.208 50 0 JGAALO COc1cccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020308374 555764383 /nfs/dbraw/zinc/76/43/83/555764383.db2.gz ARWYXXRQSJOAPE-QHCPKHFHSA-N 1 2 464.518 3.078 50 0 JGAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(F)cc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308399 555764485 /nfs/dbraw/zinc/76/44/85/555764485.db2.gz RNULOFOMROEYAY-JOCHJYFZSA-N 1 2 452.482 3.208 50 0 JGAALO CC[C@@]1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncnc1NCC[NH+]1CCOCC1 ZINC000020325159 555773015 /nfs/dbraw/zinc/77/30/15/555773015.db2.gz VZGCIEKBRKOJIN-VWLOTQADSA-N 1 2 498.653 3.062 50 0 JGAALO CCOc1ccc(C(=O)N[C@H](C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)C(C)C)cc1 ZINC000011525834 555785796 /nfs/dbraw/zinc/78/57/96/555785796.db2.gz GZIJWYYTZPFTST-VWLOTQADSA-N 1 2 480.609 3.059 50 0 JGAALO CCOC(=O)C1C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530926 555798542 /nfs/dbraw/zinc/79/85/42/555798542.db2.gz DZSLYPZOXGPKIN-UQBPGWFLSA-N 1 2 478.593 3.385 50 0 JGAALO CCOC(=O)C1C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530926 555798545 /nfs/dbraw/zinc/79/85/45/555798545.db2.gz DZSLYPZOXGPKIN-UQBPGWFLSA-N 1 2 478.593 3.385 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530926 555798548 /nfs/dbraw/zinc/79/85/48/555798548.db2.gz DZSLYPZOXGPKIN-UQBPGWFLSA-N 1 2 478.593 3.385 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCN(c3cccc(C)c3)[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530926 555798551 /nfs/dbraw/zinc/79/85/51/555798551.db2.gz DZSLYPZOXGPKIN-UQBPGWFLSA-N 1 2 478.593 3.385 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000020557874 555809198 /nfs/dbraw/zinc/80/91/98/555809198.db2.gz DCPSTKXIVLNYEL-DEOSSOPVSA-N 1 2 466.557 3.436 50 0 JGAALO O=C(c1ccccc1-c1[nH]cc[nH+]1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccccc2)C1 ZINC000014530321 555816958 /nfs/dbraw/zinc/81/69/58/555816958.db2.gz RHQMQMDPCYRLKJ-HSZRJFAPSA-N 1 2 488.588 3.373 50 0 JGAALO CC(C)N1C[C@@H](OCc2ccc(F)cc2)CN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)CC1=O ZINC000014531746 555819346 /nfs/dbraw/zinc/81/93/46/555819346.db2.gz ITSCNPMFBHMCQO-FQEVSTJZSA-N 1 2 450.514 3.494 50 0 JGAALO COc1ccc(-c2n[nH]cc2C[N@@H+]2CCc3c(c(C(=O)N4CCOCC4)nn3CCC(C)C)C2)cc1 ZINC000014536094 555825078 /nfs/dbraw/zinc/82/50/78/555825078.db2.gz UGAGRLNGURMJJA-UHFFFAOYSA-N 1 2 492.624 3.359 50 0 JGAALO COc1ccc(-c2n[nH]cc2C[N@H+]2CCc3c(c(C(=O)N4CCOCC4)nn3CCC(C)C)C2)cc1 ZINC000014536094 555825079 /nfs/dbraw/zinc/82/50/79/555825079.db2.gz UGAGRLNGURMJJA-UHFFFAOYSA-N 1 2 492.624 3.359 50 0 JGAALO COc1ccc(CNC(=O)c2cc(NCc3[nH]c[nH+]c3C)cc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000014542153 555833014 /nfs/dbraw/zinc/83/30/14/555833014.db2.gz WWHCGIKTWWSPKT-UHFFFAOYSA-N 1 2 483.594 3.053 50 0 JGAALO COc1cc(C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)cc(OC)c1OC ZINC000014543740 555834649 /nfs/dbraw/zinc/83/46/49/555834649.db2.gz XNHGTBUNOHTHEA-DEOSSOPVSA-N 1 2 498.620 3.369 50 0 JGAALO COc1cc(C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)cc(OC)c1OC ZINC000014543740 555834651 /nfs/dbraw/zinc/83/46/51/555834651.db2.gz XNHGTBUNOHTHEA-DEOSSOPVSA-N 1 2 498.620 3.369 50 0 JGAALO COc1ccc2c(C)c(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(=O)oc2c1OC ZINC000020591219 555837957 /nfs/dbraw/zinc/83/79/57/555837957.db2.gz VSZWCZPMAQIIEF-UHFFFAOYSA-N 1 2 452.507 3.132 50 0 JGAALO O=c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccccc3)n21 ZINC000021131326 555849809 /nfs/dbraw/zinc/84/98/09/555849809.db2.gz XBSOPCVRFHOWLT-UHFFFAOYSA-N 1 2 460.559 3.470 50 0 JGAALO COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2cc(N3CCOCC3)nc(C)[nH+]2)cc1 ZINC000021794927 555856259 /nfs/dbraw/zinc/85/62/59/555856259.db2.gz VCKRLRHMFWYZRF-UHFFFAOYSA-N 1 2 469.567 3.483 50 0 JGAALO COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2cc(N3CCOCC3)[nH+]c(C)n2)cc1 ZINC000021794927 555856262 /nfs/dbraw/zinc/85/62/62/555856262.db2.gz VCKRLRHMFWYZRF-UHFFFAOYSA-N 1 2 469.567 3.483 50 0 JGAALO Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O ZINC000011911732 555859701 /nfs/dbraw/zinc/85/97/01/555859701.db2.gz ITIRILUINARQMU-FIPFOOKPSA-N 1 2 485.588 3.198 50 0 JGAALO Cc1[nH]c2ccc(NC(=O)CSc3nnc(CN(c4ccc(C)cc4)S(C)(=O)=O)n3C)cc2[nH+]1 ZINC000015019657 555861866 /nfs/dbraw/zinc/86/18/66/555861866.db2.gz JBPWXBKMOXIFBK-UHFFFAOYSA-N 1 2 499.622 3.005 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCc3sccc3[C@@H]1c1ccccc1)C2=O ZINC000015034259 555865420 /nfs/dbraw/zinc/86/54/20/555865420.db2.gz MYNJZPWEEPAPKQ-DLQTWLKSSA-N 1 2 452.580 3.228 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCc3sccc3[C@@H]1c1ccccc1)C2=O ZINC000015034259 555865422 /nfs/dbraw/zinc/86/54/22/555865422.db2.gz MYNJZPWEEPAPKQ-DLQTWLKSSA-N 1 2 452.580 3.228 50 0 JGAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1 ZINC000015069117 555869199 /nfs/dbraw/zinc/86/91/99/555869199.db2.gz PDLRUQQTADDOII-OAQYLSRUSA-N 1 2 498.649 3.277 50 0 JGAALO COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5cccc[nH+]5)CC4)nc3C2)cc1OC ZINC000015084554 555874549 /nfs/dbraw/zinc/87/45/49/555874549.db2.gz VOOMIFYGOUYRLO-LJQANCHMSA-N 1 2 459.550 3.437 50 0 JGAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](Cc3cccc(Cl)c3)C2)nn1 ZINC000011998863 555881867 /nfs/dbraw/zinc/88/18/67/555881867.db2.gz MXHVNAHOGYLPDD-FPOVZHCZSA-N 1 2 459.978 3.373 50 0 JGAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](Cc3cccc(Cl)c3)C2)nn1 ZINC000011998863 555881869 /nfs/dbraw/zinc/88/18/69/555881869.db2.gz MXHVNAHOGYLPDD-FPOVZHCZSA-N 1 2 459.978 3.373 50 0 JGAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 ZINC000022225986 555885642 /nfs/dbraw/zinc/88/56/42/555885642.db2.gz OWWQOEQLSWBMSV-ISKFKSNPSA-N 1 2 450.583 3.429 50 0 JGAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N4CCC(Cc5ccccc5)CC4)CC3)[nH]c(=O)c2c1C ZINC000022246905 555897053 /nfs/dbraw/zinc/89/70/53/555897053.db2.gz FVIMTRCMQDOWFQ-UHFFFAOYSA-N 1 2 493.677 3.200 50 0 JGAALO COc1ccc(/C=C/C[N@H+]2CCc3c(C(=O)N(C)Cc4cscn4)c(OC)cc(=O)n3CC2)cc1 ZINC000012097588 555904672 /nfs/dbraw/zinc/90/46/72/555904672.db2.gz INAAVOBGJYFDBG-SNAWJCMRSA-N 1 2 494.617 3.166 50 0 JGAALO COc1ccc(/C=C/C[N@@H+]2CCc3c(C(=O)N(C)Cc4cscn4)c(OC)cc(=O)n3CC2)cc1 ZINC000012097588 555904676 /nfs/dbraw/zinc/90/46/76/555904676.db2.gz INAAVOBGJYFDBG-SNAWJCMRSA-N 1 2 494.617 3.166 50 0 JGAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccco3)c(N3CCOCC3)[nH+]c2c1 ZINC000012099772 555907047 /nfs/dbraw/zinc/90/70/47/555907047.db2.gz FMPOXKBZDJSBPY-OAQYLSRUSA-N 1 2 451.523 3.494 50 0 JGAALO COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)c(N3CCOCC3)[nH+]c2c1 ZINC000012099771 555907082 /nfs/dbraw/zinc/90/70/82/555907082.db2.gz FMPOXKBZDJSBPY-NRFANRHFSA-N 1 2 451.523 3.494 50 0 JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC4CCCCC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415359 555907253 /nfs/dbraw/zinc/90/72/53/555907253.db2.gz MCWKRWXKFSMSTD-QFIPXVFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC4CCCCC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415359 555907254 /nfs/dbraw/zinc/90/72/54/555907254.db2.gz MCWKRWXKFSMSTD-QFIPXVFZSA-N 1 2 490.564 3.039 50 0 biogenic JGAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853791 555960639 /nfs/dbraw/zinc/96/06/39/555960639.db2.gz XPYAIYVEKOOTDB-OAHLLOKOSA-N 1 2 453.490 3.364 50 0 JGAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccc(C(F)(F)F)cc1 ZINC000022909072 555966463 /nfs/dbraw/zinc/96/64/63/555966463.db2.gz MASKXSMVJOIOHW-UHFFFAOYSA-N 1 2 496.555 3.204 50 0 JGAALO C[C@H](c1nc(N)nc(N(C)C)n1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022916776 555970751 /nfs/dbraw/zinc/97/07/51/555970751.db2.gz AUMXAAJMGAMPPP-MRXNPFEDSA-N 1 2 453.541 3.266 50 0 JGAALO O=C(c1cccn1-c1nnc(N2CCCCC2)s1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015731343 555974506 /nfs/dbraw/zinc/97/45/06/555974506.db2.gz ORUJDHZWMOAZBO-UHFFFAOYSA-N 1 2 480.594 3.006 50 0 JGAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000022926350 555977893 /nfs/dbraw/zinc/97/78/93/555977893.db2.gz KVNPWGNATLVNGL-UHFFFAOYSA-N 1 2 486.620 3.108 50 0 JGAALO C[C@H](C(=O)Nc1ccc(SC(F)F)cc1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022930800 555983800 /nfs/dbraw/zinc/98/38/00/555983800.db2.gz OCUMGNGQMYVQNO-QGZVFWFLSA-N 1 2 454.587 3.349 50 0 JGAALO O=C(CN1CC[NH+](C[C@H](O)COc2ccc(Oc3ccccc3)cc2)CC1)NCc1ccccc1 ZINC000022932025 555984895 /nfs/dbraw/zinc/98/48/95/555984895.db2.gz CZYJFKGIPFWYGF-DEOSSOPVSA-N 1 2 475.589 3.153 50 0 JGAALO Cc1cc(=O)oc2cc(OCC(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)c(Cl)cc12 ZINC000022933429 555985878 /nfs/dbraw/zinc/98/58/78/555985878.db2.gz CSBBNQBJWUDLAO-UHFFFAOYSA-N 1 2 461.990 3.200 50 0 JGAALO Cc1cccc(N2CCN(C(=O)C[NH+]3CCN(Cc4cccc(C(F)(F)F)c4)CC3)CC2)c1 ZINC000022933318 555986036 /nfs/dbraw/zinc/98/60/36/555986036.db2.gz SFEMMORCOVBLLV-UHFFFAOYSA-N 1 2 460.544 3.480 50 0 JGAALO O=C([C@@H]1COc2ccccc2O1)N(CCC[NH+]1CCOCC1)c1nc2c(cc(F)cc2F)s1 ZINC000022997779 555997637 /nfs/dbraw/zinc/99/76/37/555997637.db2.gz OXKHZSNGQXDOIH-IBGZPJMESA-N 1 2 475.517 3.470 50 0 JGAALO COc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c2[nH+]ccn2C)cc1 ZINC000012535369 556007899 /nfs/dbraw/zinc/00/78/99/556007899.db2.gz OAGGWHHZQNTIRO-HSZRJFAPSA-N 1 2 482.606 3.431 50 0 JGAALO COc1ccccc1[C@@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1[nH+]ccn1C ZINC000012547431 556024006 /nfs/dbraw/zinc/02/40/06/556024006.db2.gz LRLBEBAMZLWNBL-JOCHJYFZSA-N 1 2 450.514 3.326 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Cl)cc1 ZINC000012548216 556025926 /nfs/dbraw/zinc/02/59/26/556025926.db2.gz OKEBOQHGUHKGNG-FQEVSTJZSA-N 1 2 458.971 3.305 50 0 JGAALO Cc1cnc2c(cccc2S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)CC2)c1 ZINC000012558397 556047844 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Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cs1 ZINC000035361630 569682189 /nfs/dbraw/zinc/68/21/89/569682189.db2.gz QYVFTQGNCXFANI-UHFFFAOYSA-N 1 2 486.619 3.219 50 0 JGAALO O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccc3c(c1)OCO3)[C@]1(C(=O)Nc3ccccc31)[C@@H]1CCC[N@@H+]12 ZINC000035361861 569682257 /nfs/dbraw/zinc/68/22/57/569682257.db2.gz KLBGMQIBRBPRNW-OMUKXZKBSA-N 1 2 493.519 3.430 50 0 biogenic JGAALO O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccc3c(c1)OCO3)[C@]1(C(=O)Nc3ccccc31)[C@@H]1CCC[N@H+]12 ZINC000035361861 569682258 /nfs/dbraw/zinc/68/22/58/569682258.db2.gz KLBGMQIBRBPRNW-OMUKXZKBSA-N 1 2 493.519 3.430 50 0 biogenic JGAALO Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)no1 ZINC000035362446 569682435 /nfs/dbraw/zinc/68/24/35/569682435.db2.gz ICVULQCJHKJVGN-UHFFFAOYSA-N 1 2 486.619 3.464 50 0 JGAALO CCOc1cc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cc(C)ccc4C)CC3)C2C(=O)OC)ccc1O ZINC000067285709 569683459 /nfs/dbraw/zinc/68/34/59/569683459.db2.gz XVOYVBIGBYAANZ-RUZDIDTESA-N 1 2 494.592 3.011 50 0 JGAALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4C)CC3)C2C(=O)OC)ccc1O ZINC000067285702 569683528 /nfs/dbraw/zinc/68/35/28/569683528.db2.gz KVGNRDBEJMWMQX-VWLOTQADSA-N 1 2 494.592 3.011 50 0 JGAALO COc1cccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2OC)CC3)c1 ZINC000067291378 569685650 /nfs/dbraw/zinc/68/56/50/569685650.db2.gz OPWXPQQATJHPMW-UHFFFAOYSA-N 1 2 480.590 3.166 50 0 JGAALO COc1cccc(CNC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2OC)CC3)c1 ZINC000067291378 569685651 /nfs/dbraw/zinc/68/56/51/569685651.db2.gz OPWXPQQATJHPMW-UHFFFAOYSA-N 1 2 480.590 3.166 50 0 JGAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1OC ZINC000067317554 569686697 /nfs/dbraw/zinc/68/66/97/569686697.db2.gz RDXWPFRGWAUBEG-UHFFFAOYSA-N 1 2 494.470 3.315 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067689590 569689810 /nfs/dbraw/zinc/68/98/10/569689810.db2.gz TXHLGMLGUJPEFO-RUZDIDTESA-N 1 2 494.592 3.006 50 0 JGAALO COC(=O)C1C(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000067689621 569689825 /nfs/dbraw/zinc/68/98/25/569689825.db2.gz LWLCWVYHFVLGNM-HSZRJFAPSA-N 1 2 484.984 3.260 50 0 JGAALO COc1cccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)c1OC ZINC000035404441 569691461 /nfs/dbraw/zinc/69/14/61/569691461.db2.gz VZLXABAADJOEMA-UHFFFAOYSA-N 1 2 450.514 3.434 50 0 JGAALO COc1cccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)c1OC ZINC000035404441 569691463 /nfs/dbraw/zinc/69/14/63/569691463.db2.gz VZLXABAADJOEMA-UHFFFAOYSA-N 1 2 450.514 3.434 50 0 JGAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1Cl ZINC000035430715 569695080 /nfs/dbraw/zinc/69/50/80/569695080.db2.gz WPNDUPVZYMRZAP-UHFFFAOYSA-N 1 2 454.958 3.315 50 0 JGAALO Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000035528126 569699598 /nfs/dbraw/zinc/69/95/98/569699598.db2.gz HOHBBOBDILWQTP-UHFFFAOYSA-N 1 2 468.627 3.278 50 0 JGAALO COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)cc1Cl ZINC000072117354 569699704 /nfs/dbraw/zinc/69/97/04/569699704.db2.gz YLIBVMGWWYMOKB-UHFFFAOYSA-N 1 2 460.966 3.492 50 0 JGAALO COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)cc1Cl ZINC000072117354 569699705 /nfs/dbraw/zinc/69/97/05/569699705.db2.gz YLIBVMGWWYMOKB-UHFFFAOYSA-N 1 2 460.966 3.492 50 0 JGAALO CC[C@@H](C[NH+]1CCOCC1)NC(=O)c1c2c(cn(-c3ccc(C)cc3)c1=O)C(=O)CC(C)(C)C2 ZINC000035562113 569704658 /nfs/dbraw/zinc/70/46/58/569704658.db2.gz WWEOJGYPDRGCIJ-IBGZPJMESA-N 1 2 465.594 3.142 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000035570570 569704928 /nfs/dbraw/zinc/70/49/28/569704928.db2.gz BOLKVSLVEMZMNP-UHFFFAOYSA-N 1 2 474.652 3.047 50 0 JGAALO C[N@@H+](CC(=O)Nc1cc2c(cc1Cl)OCCO2)C[C@@H](c1cccs1)N1CCOCC1 ZINC000083859036 569708722 /nfs/dbraw/zinc/70/87/22/569708722.db2.gz CNEPZZOFVIGAMV-KRWDZBQOSA-N 1 2 451.976 3.117 50 0 JGAALO C[N@H+](CC(=O)Nc1cc2c(cc1Cl)OCCO2)C[C@@H](c1cccs1)N1CCOCC1 ZINC000083859036 569708723 /nfs/dbraw/zinc/70/87/23/569708723.db2.gz CNEPZZOFVIGAMV-KRWDZBQOSA-N 1 2 451.976 3.117 50 0 JGAALO O=C(CN1CCN(C(=O)NC2CCN(c3cccc[nH+]3)CC2)CC1)Nc1ccccc1C(F)(F)F ZINC000084501727 569709320 /nfs/dbraw/zinc/70/93/20/569709320.db2.gz UCPLIGCLQOMRJZ-UHFFFAOYSA-N 1 2 490.530 3.035 50 0 JGAALO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)c(Br)c1 ZINC000095401231 569723154 /nfs/dbraw/zinc/72/31/54/569723154.db2.gz UVJPGFBRIZCRJQ-SFHVURJKSA-N 1 2 465.436 3.105 50 0 JGAALO COC(=O)c1ccc(COc2coc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1 ZINC000095473077 569723727 /nfs/dbraw/zinc/72/37/27/569723727.db2.gz OWSMYLHUGXZEOF-UHFFFAOYSA-N 1 2 452.482 3.467 50 0 JGAALO CCc1[nH+]c(C)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000095538639 569726340 /nfs/dbraw/zinc/72/63/40/569726340.db2.gz FLYPMLIOPXZEQA-UHFFFAOYSA-N 1 2 456.534 3.429 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)c1cc2cc(NC(=O)C3CC3)ccc2n1Cc1ccccc1F ZINC000095544357 569726805 /nfs/dbraw/zinc/72/68/05/569726805.db2.gz QMDFFKOPYDSWNF-UHFFFAOYSA-N 1 2 464.541 3.239 50 0 JGAALO O=C(C[NH+]1CCN(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)CC1)N1CCCC1 ZINC000095956276 569731637 /nfs/dbraw/zinc/73/16/37/569731637.db2.gz KXPQSHHMMJFFMA-HSZRJFAPSA-N 1 2 464.635 3.107 50 0 JGAALO COCCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1 ZINC000035957469 569736257 /nfs/dbraw/zinc/73/62/57/569736257.db2.gz NMLUBWBCDWINQY-UHFFFAOYSA-N 1 2 466.582 3.275 50 0 JGAALO COc1ccccc1[C@@H]1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(CC[NH+]1CCOCC1)C(C)=O ZINC000035961292 569736979 /nfs/dbraw/zinc/73/69/79/569736979.db2.gz NFLAJPNJHIRWQZ-SANMLTNESA-N 1 2 492.620 3.170 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035991513 569744511 /nfs/dbraw/zinc/74/45/11/569744511.db2.gz OIXZDINJOFWNHB-YWZLYKJASA-N 1 2 463.962 3.128 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035991513 569744512 /nfs/dbraw/zinc/74/45/12/569744512.db2.gz OIXZDINJOFWNHB-YWZLYKJASA-N 1 2 463.962 3.128 50 0 JGAALO C=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OCC)=C1C[NH+]1CCC(C(=O)OCC)CC1 ZINC000035991763 569744637 /nfs/dbraw/zinc/74/46/37/569744637.db2.gz GJYOXHAPFGJEES-HXUWFJFHSA-N 1 2 461.584 3.093 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1C ZINC000035991701 569744671 /nfs/dbraw/zinc/74/46/71/569744671.db2.gz VYIKQUKHIZNBCL-JOCHJYFZSA-N 1 2 457.571 3.092 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993403 569745323 /nfs/dbraw/zinc/74/53/23/569745323.db2.gz JYIKEXCUYSKJSZ-XMMPIXPASA-N 1 2 470.614 3.089 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993403 569745325 /nfs/dbraw/zinc/74/53/25/569745325.db2.gz JYIKEXCUYSKJSZ-XMMPIXPASA-N 1 2 470.614 3.089 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000036001583 569745941 /nfs/dbraw/zinc/74/59/41/569745941.db2.gz ZWOFLWNQUYLDHF-JOCHJYFZSA-N 1 2 485.629 3.106 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000036001583 569745943 /nfs/dbraw/zinc/74/59/43/569745943.db2.gz ZWOFLWNQUYLDHF-JOCHJYFZSA-N 1 2 485.629 3.106 50 0 JGAALO COc1ccc(NC(=O)N2CC[NH+]([C@H](C(=O)NCCc3ccccn3)C3CCCC3)CC2)cc1 ZINC000036310357 569759220 /nfs/dbraw/zinc/75/92/20/569759220.db2.gz KIEXKGKJDOOURE-DEOSSOPVSA-N 1 2 465.598 3.157 50 0 JGAALO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCC[NH+]3CCOCC3)nn1-c1ccccc1F)C2 ZINC000036355074 569771793 /nfs/dbraw/zinc/77/17/93/569771793.db2.gz QHDJLKJBMOYPJF-UHFFFAOYSA-N 1 2 480.540 3.052 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCC(c3ccccc3)c3ccccc3)c2)CC1 ZINC000036386193 569774168 /nfs/dbraw/zinc/77/41/68/569774168.db2.gz WNXDRSLSBDRECH-UHFFFAOYSA-N 1 2 463.603 3.185 50 0 JGAALO Cc1cccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4cc(F)ccc4F)c3c2N)c1 ZINC000037376800 569784381 /nfs/dbraw/zinc/78/43/81/569784381.db2.gz JIPFKGFISALCFG-UHFFFAOYSA-N 1 2 465.508 3.395 50 0 JGAALO Cc1ccc(N2CN(CC[NH+]3CCOCC3)Cn3c(=O)c(Cc4ccccc4)c(C)nc32)cc1 ZINC000038829891 569808422 /nfs/dbraw/zinc/80/84/22/569808422.db2.gz KNMMCFUUDFPQAJ-UHFFFAOYSA-N 1 2 459.594 3.152 50 0 JGAALO Cc1ccc2[nH+]c(COC(=O)[C@H](NS(=O)(=O)c3ccc(Br)cc3)C(C)C)cn2c1 ZINC000040010040 569813768 /nfs/dbraw/zinc/81/37/68/569813768.db2.gz BZQULWOOPIEVAR-LJQANCHMSA-N 1 2 480.384 3.452 50 0 JGAALO C[C@H]1CCCC[N@@H+]1CCCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000040112664 569816277 /nfs/dbraw/zinc/81/62/77/569816277.db2.gz XSVNMCMUTASMJT-SIKLNZKXSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@H]1CCCC[N@H+]1CCCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000040112664 569816278 /nfs/dbraw/zinc/81/62/78/569816278.db2.gz XSVNMCMUTASMJT-SIKLNZKXSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@H]1CCCC[N@@H+]1CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000040112664 569816279 /nfs/dbraw/zinc/81/62/79/569816279.db2.gz XSVNMCMUTASMJT-SIKLNZKXSA-N 1 2 499.681 3.493 50 0 JGAALO C[C@H]1CCCC[N@H+]1CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000040112664 569816280 /nfs/dbraw/zinc/81/62/80/569816280.db2.gz XSVNMCMUTASMJT-SIKLNZKXSA-N 1 2 499.681 3.493 50 0 JGAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1cc(C)ccc1C ZINC000102763146 569822507 /nfs/dbraw/zinc/82/25/07/569822507.db2.gz LHTLKHYLKSDELV-DEOSSOPVSA-N 1 2 498.649 3.280 50 0 JGAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1cc(C)ccc1C ZINC000102763144 569822535 /nfs/dbraw/zinc/82/25/35/569822535.db2.gz LHTLKHYLKSDELV-XMMPIXPASA-N 1 2 498.649 3.280 50 0 JGAALO C[C@H](C(=O)N(c1nccs1)C1CCCCC1)N1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000103319585 569834635 /nfs/dbraw/zinc/83/46/35/569834635.db2.gz VNXWPJDNPVVOAN-QHAWAJNXSA-N 1 2 475.703 3.319 50 0 JGAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)N[C@@H](c3cccs3)c3ccc(F)cc3)CC2)C1 ZINC000103300000 569834647 /nfs/dbraw/zinc/83/46/47/569834647.db2.gz GLQQZFVSLMBNRH-XMERXJNXSA-N 1 2 486.657 3.215 50 0 JGAALO O=S(=O)(c1ccccc1)N1C[C@H](C[NH+]2CCOCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000105042004 569851734 /nfs/dbraw/zinc/85/17/34/569851734.db2.gz FDNPHDPVDGEDAQ-GHTZIAJQSA-N 1 2 454.514 3.442 50 0 JGAALO COc1ccc(N2C(=O)C[C@@H](SC(=S)N3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000113563328 569861974 /nfs/dbraw/zinc/86/19/74/569861974.db2.gz UDHUEOOLIGTWGK-HXUWFJFHSA-N 1 2 455.605 3.163 50 0 JGAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H]2c2ccc(OC)cc2OC)NC(=O)N[C@H]1c1ccco1 ZINC000195494895 569873467 /nfs/dbraw/zinc/87/34/67/569873467.db2.gz KGPIRJXWDCKIPX-AVRDEDQJSA-N 1 2 455.511 3.305 50 0 JGAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H]2c2ccc(OC)cc2OC)NC(=O)N[C@H]1c1ccco1 ZINC000195494895 569873468 /nfs/dbraw/zinc/87/34/68/569873468.db2.gz KGPIRJXWDCKIPX-AVRDEDQJSA-N 1 2 455.511 3.305 50 0 JGAALO CC[N@H+](CCCNC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)c1ccccc1 ZINC000245276885 570061171 /nfs/dbraw/zinc/06/11/71/570061171.db2.gz ZFJJXPHGVPMSQK-NHCUHLMSSA-N 1 2 472.636 3.013 50 0 JGAALO CC[N@@H+](CCCNC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)c1ccccc1 ZINC000245276885 570061173 /nfs/dbraw/zinc/06/11/73/570061173.db2.gz ZFJJXPHGVPMSQK-NHCUHLMSSA-N 1 2 472.636 3.013 50 0 JGAALO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000247853491 570070049 /nfs/dbraw/zinc/07/00/49/570070049.db2.gz SKPDSAFDSYAVTM-FLSMRUOLSA-N 1 2 454.526 3.287 50 0 JGAALO COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4CCC[N@@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)c1 ZINC000248148322 570075417 /nfs/dbraw/zinc/07/54/17/570075417.db2.gz ULJJPJQUJPEHNW-FIRPJDEBSA-N 1 2 454.910 3.192 50 0 JGAALO COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4CCC[N@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)c1 ZINC000248148322 570075418 /nfs/dbraw/zinc/07/54/18/570075418.db2.gz ULJJPJQUJPEHNW-FIRPJDEBSA-N 1 2 454.910 3.192 50 0 JGAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000252444254 570080792 /nfs/dbraw/zinc/08/07/92/570080792.db2.gz BGMBMRQUJJXSJD-AVRWGWEMSA-N 1 2 465.506 3.138 50 0 JGAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000252444254 570080794 /nfs/dbraw/zinc/08/07/94/570080794.db2.gz BGMBMRQUJJXSJD-AVRWGWEMSA-N 1 2 465.506 3.138 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000001413591 194116977 /nfs/dbraw/zinc/11/69/77/194116977.db2.gz RYSXNYZTGDUHOA-RDJZCZTQSA-N 1 2 457.884 3.259 50 0 JGAALO CCCc1[nH]c2cc(NC(=S)NC(=O)OCC)c(NC(=S)NC(=O)OCC)cc2[nH+]1 ZINC000003914845 194366773 /nfs/dbraw/zinc/36/67/73/194366773.db2.gz VJGQKCLDSWYOIM-UHFFFAOYSA-N 1 2 452.562 3.401 50 0 JGAALO CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009255370 194639677 /nfs/dbraw/zinc/63/96/77/194639677.db2.gz UMUVGDYSYBGFJD-QFIPXVFZSA-N 1 2 496.658 3.417 50 0 JGAALO CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009255370 194639680 /nfs/dbraw/zinc/63/96/80/194639680.db2.gz UMUVGDYSYBGFJD-QFIPXVFZSA-N 1 2 496.658 3.417 50 0 JGAALO COc1cccc2sc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc21 ZINC000009707955 194903431 /nfs/dbraw/zinc/90/34/31/194903431.db2.gz NYHVVBJSRAIPBB-UHFFFAOYSA-N 1 2 461.609 3.372 50 0 JGAALO O=C(C[N@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000009948833 195031674 /nfs/dbraw/zinc/03/16/74/195031674.db2.gz FQKGUGWAZJAUPF-UHFFFAOYSA-N 1 2 477.583 3.016 50 0 JGAALO O=C(C[N@@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000009948833 195031677 /nfs/dbraw/zinc/03/16/77/195031677.db2.gz FQKGUGWAZJAUPF-UHFFFAOYSA-N 1 2 477.583 3.016 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 ZINC000012602464 195047679 /nfs/dbraw/zinc/04/76/79/195047679.db2.gz YDBNQLGGJIQNDN-NRFANRHFSA-N 1 2 456.543 3.253 50 0 JGAALO Cc1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 ZINC000012627964 195060437 /nfs/dbraw/zinc/06/04/37/195060437.db2.gz UPCLROWRNNQIAX-JOCHJYFZSA-N 1 2 452.580 3.423 50 0 JGAALO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)cc1 ZINC000012628712 195060875 /nfs/dbraw/zinc/06/08/75/195060875.db2.gz PTJXUWWFUOQUNG-QHCPKHFHSA-N 1 2 482.606 3.125 50 0 JGAALO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000012688839 195087363 /nfs/dbraw/zinc/08/73/63/195087363.db2.gz GQPIZUQRHDMLNW-XMMPIXPASA-N 1 2 491.613 3.069 50 0 JGAALO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000012688839 195087367 /nfs/dbraw/zinc/08/73/67/195087367.db2.gz GQPIZUQRHDMLNW-XMMPIXPASA-N 1 2 491.613 3.069 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000012733949 195099689 /nfs/dbraw/zinc/09/96/89/195099689.db2.gz MNRTYQJEZVUAKR-QFIPXVFZSA-N 1 2 452.580 3.423 50 0 JGAALO C[C@H]1C[NH+](CCNC(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)C[C@H](C)O1 ZINC000012751636 195106059 /nfs/dbraw/zinc/10/60/59/195106059.db2.gz JFFUGLJEVDZCHB-IRXDYDNUSA-N 1 2 490.398 3.306 50 0 JGAALO C[C@@H]1C[NH+](CCNC(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)C[C@@H](C)O1 ZINC000012751616 195106075 /nfs/dbraw/zinc/10/60/75/195106075.db2.gz JFFUGLJEVDZCHB-IAGOWNOFSA-N 1 2 490.398 3.306 50 0 JGAALO O=C(CN1C(=S)N=NC1c1ccc(Cl)cc1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000012797054 195136813 /nfs/dbraw/zinc/13/68/13/195136813.db2.gz DJDIHXTZXFCVOG-INIZCTEOSA-N 1 2 464.016 3.138 50 0 JGAALO O=C(NCC[NH+]1CCOCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000012862333 195159805 /nfs/dbraw/zinc/15/98/05/195159805.db2.gz IQZHTIPUORTZGV-QHCPKHFHSA-N 1 2 459.999 3.176 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c2)CC1 ZINC000012872964 195164346 /nfs/dbraw/zinc/16/43/46/195164346.db2.gz UWOKFUMGQPQMGT-UHFFFAOYSA-N 1 2 478.546 3.277 50 0 JGAALO O=C(CNC(=S)N(Cc1cccs1)Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020678469 195202976 /nfs/dbraw/zinc/20/29/76/195202976.db2.gz PZCCBMQKGOMYSI-UHFFFAOYSA-N 1 2 465.648 3.369 50 0 JGAALO O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020760172 195217505 /nfs/dbraw/zinc/21/75/05/195217505.db2.gz GSAUGBYDUBFKLB-JXMROGBWSA-N 1 2 472.589 3.359 50 0 biogenic JGAALO COc1ccc(F)c(C[N@H+]2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)c1 ZINC000020774612 195223784 /nfs/dbraw/zinc/22/37/84/195223784.db2.gz WEJYUZWJWLJVHB-UHFFFAOYSA-N 1 2 495.551 3.002 50 0 JGAALO COc1ccc(F)c(C[N@@H+]2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)c1 ZINC000020774612 195223786 /nfs/dbraw/zinc/22/37/86/195223786.db2.gz WEJYUZWJWLJVHB-UHFFFAOYSA-N 1 2 495.551 3.002 50 0 JGAALO C[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1)[NH+]1CCOCC1 ZINC000020907778 195245292 /nfs/dbraw/zinc/24/52/92/195245292.db2.gz HGHUGSSZQMJFRR-YKSBVNFPSA-N 1 2 469.651 3.391 50 0 JGAALO O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000020984855 195260270 /nfs/dbraw/zinc/26/02/70/195260270.db2.gz PYIUWFHLBFRNNT-IBGZPJMESA-N 1 2 490.585 3.498 50 0 JGAALO O=C(NCC[N@H+](Cc1ccco1)C1CCCC1)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1 ZINC000021096900 195275646 /nfs/dbraw/zinc/27/56/46/195275646.db2.gz BPNIHDJJOIVJJQ-UHFFFAOYSA-N 1 2 492.985 3.465 50 0 JGAALO O=C(NCC[N@@H+](Cc1ccco1)C1CCCC1)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1 ZINC000021096900 195275648 /nfs/dbraw/zinc/27/56/48/195275648.db2.gz BPNIHDJJOIVJJQ-UHFFFAOYSA-N 1 2 492.985 3.465 50 0 JGAALO O=C(c1ccccc1)N1c2ccccc2C[C@H]1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021154983 195284509 /nfs/dbraw/zinc/28/45/09/195284509.db2.gz JNWJRRMFQVEXDW-DEOSSOPVSA-N 1 2 469.541 3.331 50 0 JGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)[C@@H]4CC(=O)N(C5CCCCC5)C4)CC3)c2c1 ZINC000021173261 195289625 /nfs/dbraw/zinc/28/96/25/195289625.db2.gz ABNTUNNXERUKQT-HXUWFJFHSA-N 1 2 481.593 3.017 50 0 JGAALO O=C(NCC[NH+]1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)c1cccc(OC(F)F)c1 ZINC000021487220 195303192 /nfs/dbraw/zinc/30/31/92/195303192.db2.gz XBNXUNNXWATBQQ-UHFFFAOYSA-N 1 2 469.435 3.077 50 0 JGAALO Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)[NH+]3C[C@H](C)O[C@@H](C)C3)c2)c1 ZINC000021526540 195305231 /nfs/dbraw/zinc/30/52/31/195305231.db2.gz ZPDFXEYYNAMNQC-OALUTQOASA-N 1 2 459.612 3.413 50 0 JGAALO CC[N@H+](CCCNC(=O)Cn1nc(C)n2nc(-c3ccc(OC)cc3)cc2c1=O)c1cccc(C)c1 ZINC000021807952 195324010 /nfs/dbraw/zinc/32/40/10/195324010.db2.gz INJXAPOOEOSJED-UHFFFAOYSA-N 1 2 488.592 3.216 50 0 JGAALO CC[N@@H+](CCCNC(=O)Cn1nc(C)n2nc(-c3ccc(OC)cc3)cc2c1=O)c1cccc(C)c1 ZINC000021807952 195324013 /nfs/dbraw/zinc/32/40/13/195324013.db2.gz INJXAPOOEOSJED-UHFFFAOYSA-N 1 2 488.592 3.216 50 0 JGAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)c2)CC1 ZINC000021905806 195329253 /nfs/dbraw/zinc/32/92/53/195329253.db2.gz PIZPBZWWGYIVGR-RUZDIDTESA-N 1 2 463.603 3.337 50 0 JGAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000057478363 195343556 /nfs/dbraw/zinc/34/35/56/195343556.db2.gz UAUXKUQVTOQGBN-JOCHJYFZSA-N 1 2 454.958 3.333 50 0 JGAALO COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136408 195365967 /nfs/dbraw/zinc/36/59/67/195365967.db2.gz ZDERMEBXBKDIDA-DEOSSOPVSA-N 1 2 473.577 3.017 50 0 JGAALO CCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000096276557 130014454 /nfs/dbraw/zinc/01/44/54/130014454.db2.gz OKMLSKIAMYZSTO-UHFFFAOYSA-N 1 2 484.984 3.394 50 0 JGAALO CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000021672490 518469400 /nfs/dbraw/zinc/46/94/00/518469400.db2.gz NODUKGKIODXEDU-UHFFFAOYSA-N 1 2 480.590 3.052 50 0 JGAALO CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)[NH+]1CCOCC1 ZINC000012525967 519263721 /nfs/dbraw/zinc/26/37/21/519263721.db2.gz PINVVSNJLFKQAL-UHFFFAOYSA-N 1 2 496.427 3.091 50 0 JGAALO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036158930 519880601 /nfs/dbraw/zinc/88/06/01/519880601.db2.gz MOMAQQOQLNGFDG-KRWDZBQOSA-N 1 2 455.580 3.180 50 0 JGAALO CCCC(=O)OC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036158930 519880604 /nfs/dbraw/zinc/88/06/04/519880604.db2.gz MOMAQQOQLNGFDG-KRWDZBQOSA-N 1 2 455.580 3.180 50 0 JGAALO CCCNC(=O)N(CC[NH+]1CCOCC1)Cc1cc(Cl)ccc1OCc1nc(CO)cs1 ZINC000036094549 519883176 /nfs/dbraw/zinc/88/31/76/519883176.db2.gz RHNVZIBIIIPKJX-UHFFFAOYSA-N 1 2 483.034 3.122 50 0 JGAALO CCN(CC(=O)NCc1cccs1)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000021602849 520341905 /nfs/dbraw/zinc/34/19/05/520341905.db2.gz CAVSZYCKMHEWJQ-UHFFFAOYSA-N 1 2 484.582 3.273 50 0 JGAALO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033033297 520473377 /nfs/dbraw/zinc/47/33/77/520473377.db2.gz HWZFHUYYJHDYTR-UHFFFAOYSA-N 1 2 450.630 3.221 50 0 JGAALO CCOc1ccc(-n2c(O)c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=S)cc1 ZINC000020517501 520830439 /nfs/dbraw/zinc/83/04/39/520830439.db2.gz CWIJRQLLXRPHTF-HXUWFJFHSA-N 1 2 455.536 3.252 50 0 JGAALO CCOC(=O)N1CC[NH+]([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 ZINC000022698060 520957067 /nfs/dbraw/zinc/95/70/67/520957067.db2.gz RZRXFGWBBVXQGF-VWLOTQADSA-N 1 2 492.576 3.178 50 0 JGAALO CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)C1=O ZINC000022515892 521255606 /nfs/dbraw/zinc/25/56/06/521255606.db2.gz ZRCLNJVSDJSTPI-AREMUKBSSA-N 1 2 482.556 3.234 50 0 JGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cc(F)ccc4F)CC3)c2c1 ZINC000022752937 521310905 /nfs/dbraw/zinc/31/09/05/521310905.db2.gz HHZAEBUIGZNNDT-UHFFFAOYSA-N 1 2 457.477 3.226 50 0 biogenic,in-vitro JGAALO CCOC(=O)c1sc2[nH]c(C[N@H+](C[C@H](O)COc3ccccc3)C(C)C)nc(=O)c2c1C ZINC000036207220 521619161 /nfs/dbraw/zinc/61/91/61/521619161.db2.gz HQYLXXOVBOYMPZ-INIZCTEOSA-N 1 2 459.568 3.120 50 0 JGAALO CCOC(=O)c1sc2[nH]c(C[N@@H+](C[C@H](O)COc3ccccc3)C(C)C)nc(=O)c2c1C ZINC000036207220 521619171 /nfs/dbraw/zinc/61/91/71/521619171.db2.gz HQYLXXOVBOYMPZ-INIZCTEOSA-N 1 2 459.568 3.120 50 0 JGAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)CC1 ZINC000024864140 521690707 /nfs/dbraw/zinc/69/07/07/521690707.db2.gz NACTXEFHXYIIAM-MRXNPFEDSA-N 1 2 451.976 3.072 50 0 JGAALO COc1cc(-c2nnc(CCC(=O)N3CC[NH+](C)CC3)c(=O)[nH]2)ccc1OCc1ccccc1Cl ZINC000034766865 521909104 /nfs/dbraw/zinc/90/91/04/521909104.db2.gz CFRLMHYKQOIXDK-UHFFFAOYSA-N 1 2 497.983 3.192 50 0 JGAALO CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N/c3ccccc3)n2CC[NH+]2CCOCC2)c1 ZINC000020502812 521997006 /nfs/dbraw/zinc/99/70/06/521997006.db2.gz MZPPKSYYTXJREO-WCWDXBQESA-N 1 2 472.636 3.032 50 0 JGAALO COC(=O)c1sc2nc(C[N@H+](C[C@@H](O)COc3ccccc3C)C(C)C)[nH]c(=O)c2c1C ZINC000036207541 522435570 /nfs/dbraw/zinc/43/55/70/522435570.db2.gz OAXUPPFQXBDNLS-MRXNPFEDSA-N 1 2 459.568 3.038 50 0 JGAALO COC(=O)c1sc2nc(C[N@@H+](C[C@@H](O)COc3ccccc3C)C(C)C)[nH]c(=O)c2c1C ZINC000036207541 522435580 /nfs/dbraw/zinc/43/55/80/522435580.db2.gz OAXUPPFQXBDNLS-MRXNPFEDSA-N 1 2 459.568 3.038 50 0 JGAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc([C@H](C)NC(=O)c4ccoc4C)n3CC2)cc1OC ZINC000020454756 522520158 /nfs/dbraw/zinc/52/01/58/522520158.db2.gz TWQKPXQFPWKMEP-AWEZNQCLSA-N 1 2 473.961 3.399 50 0 JGAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)c4ccoc4C)n3CC2)cc1OC ZINC000020454756 522520164 /nfs/dbraw/zinc/52/01/64/522520164.db2.gz TWQKPXQFPWKMEP-AWEZNQCLSA-N 1 2 473.961 3.399 50 0 JGAALO COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000016741909 522936402 /nfs/dbraw/zinc/93/64/02/522936402.db2.gz XGGXKYDSLAUWIC-HSZRJFAPSA-N 1 2 464.518 3.083 50 0 JGAALO COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000012418657 522967612 /nfs/dbraw/zinc/96/76/12/522967612.db2.gz GNGWXSYWMDWUTA-QXWFJRNPSA-N 1 2 458.555 3.290 50 0 biogenic JGAALO COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000012418657 522967620 /nfs/dbraw/zinc/96/76/20/522967620.db2.gz GNGWXSYWMDWUTA-QXWFJRNPSA-N 1 2 458.555 3.290 50 0 biogenic JGAALO COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N1CC2 ZINC000008661482 523042524 /nfs/dbraw/zinc/04/25/24/523042524.db2.gz RNJXZNRTBAYQLX-KAYWLYCHSA-N 1 2 498.583 3.284 50 0 JGAALO COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C(=O)N1CC2 ZINC000008661483 523054324 /nfs/dbraw/zinc/05/43/24/523054324.db2.gz RNJXZNRTBAYQLX-SXOMAYOGSA-N 1 2 498.583 3.284 50 0 JGAALO COc1ccc(-n2c3ccccc3nc(CCC(=O)N3CC[NH+](Cc4ccncc4)CC3)c2=O)cc1 ZINC000023955554 523323954 /nfs/dbraw/zinc/32/39/54/523323954.db2.gz DTJHDYYNRRNUCW-UHFFFAOYSA-N 1 2 483.572 3.066 50 0 JGAALO CN(Cc1cscn1)Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1 ZINC000014879607 523540253 /nfs/dbraw/zinc/54/02/53/523540253.db2.gz YGQWCNGUQBBQNB-UHFFFAOYSA-N 1 2 494.617 3.341 50 0 JGAALO COCCN(Cc1cc2ccc(OC)cc2[nH+]c1N(C)C)C(=O)[C@H]1COc2ccccc2O1 ZINC000014976678 523742340 /nfs/dbraw/zinc/74/23/40/523742340.db2.gz BPYFWONLPUUREQ-HSZRJFAPSA-N 1 2 451.523 3.124 50 0 JGAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COCc1ccccc1 ZINC000036204937 523776832 /nfs/dbraw/zinc/77/68/32/523776832.db2.gz MIRLBDMCEDTWOE-HKUYNNGSSA-N 1 2 471.623 3.136 50 0 JGAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COCc1ccccc1 ZINC000036204937 523776839 /nfs/dbraw/zinc/77/68/39/523776839.db2.gz MIRLBDMCEDTWOE-HKUYNNGSSA-N 1 2 471.623 3.136 50 0 JGAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)NCC(C)C)cc2)[nH+]1 ZINC000036028363 523795504 /nfs/dbraw/zinc/79/55/04/523795504.db2.gz YKNGLUZHIHJPJA-UHFFFAOYSA-N 1 2 455.628 3.386 50 0 JGAALO COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@H+](Cc2ccc(OC)cc2F)CC3)cc1 ZINC000014882108 524065379 /nfs/dbraw/zinc/06/53/79/524065379.db2.gz DCQHNAMPLXRENR-UHFFFAOYSA-N 1 2 495.551 3.002 50 0 JGAALO COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@@H+](Cc2ccc(OC)cc2F)CC3)cc1 ZINC000014882108 524065381 /nfs/dbraw/zinc/06/53/81/524065381.db2.gz DCQHNAMPLXRENR-UHFFFAOYSA-N 1 2 495.551 3.002 50 0 JGAALO C[C@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c2ccccc2S1 ZINC000035307575 524242177 /nfs/dbraw/zinc/24/21/77/524242177.db2.gz RGHFTDPAKDFUMF-KRWDZBQOSA-N 1 2 492.692 3.027 50 0 JGAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000009951036 524527482 /nfs/dbraw/zinc/52/74/82/524527482.db2.gz LISRPHFWZOXDPV-UHFFFAOYSA-N 1 2 480.590 3.186 50 0 JGAALO COc1ccc(NC(=O)N2CC[NH+](CCn3c4ncccc4nc3C(F)(F)F)CC2)cc1OC ZINC000033281936 524547579 /nfs/dbraw/zinc/54/75/79/524547579.db2.gz IAQYMVWBKKCJDQ-UHFFFAOYSA-N 1 2 478.475 3.317 50 0 JGAALO COc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)NCc3ccccn3)C3CCCC3)CC2)cc1 ZINC000036310506 524548866 /nfs/dbraw/zinc/54/88/66/524548866.db2.gz ZZYIPTNOPVJRGN-HSZRJFAPSA-N 1 2 451.571 3.115 50 0 JGAALO COc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1Cl ZINC000022788052 524611009 /nfs/dbraw/zinc/61/10/09/524611009.db2.gz RENCIAQHOQEJMB-DEOSSOPVSA-N 1 2 471.001 3.268 50 0 JGAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)C1 ZINC000022921513 524877686 /nfs/dbraw/zinc/87/76/86/524877686.db2.gz SSNDTYQRYZCPKN-ROUUACIJSA-N 1 2 497.640 3.413 50 0 JGAALO Cc1cccc2[nH+]c(CNC(=O)c3cn(CC(C)C)cc(C(=O)NCCC(C)C)c3=O)cn21 ZINC000012246179 524988694 /nfs/dbraw/zinc/98/86/94/524988694.db2.gz TUABZJNXUMYRER-UHFFFAOYSA-N 1 2 451.571 3.166 50 0 JGAALO COc1ccc([C@@H](NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c2[nH+]ccn2C)cc1 ZINC000016473971 525200354 /nfs/dbraw/zinc/20/03/54/525200354.db2.gz OGOWFKCKEVVCNN-HSZRJFAPSA-N 1 2 498.605 3.178 50 0 JGAALO C[C@]1(C(=O)NC2CCCCCC2)Cn2c3ccsc3cc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021809845 525201914 /nfs/dbraw/zinc/20/19/14/525201914.db2.gz SETAIVIYHFXBPU-RUZDIDTESA-N 1 2 472.655 3.479 50 0 JGAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)N[C@H](c3cccs3)c3ccccc3)CC2)C1 ZINC000022789788 525202879 /nfs/dbraw/zinc/20/28/79/525202879.db2.gz TWNFURXVNWBYJD-YPCDYVTLSA-N 1 2 468.667 3.076 50 0 JGAALO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](CC(C)C)[NH+]3CCOCC3)c2)cc1 ZINC000022611805 525305092 /nfs/dbraw/zinc/30/50/92/525305092.db2.gz OYJYAMQZECIUCV-JOCHJYFZSA-N 1 2 459.612 3.273 50 0 JGAALO COc1ccc([C@H](NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c2[nH+]ccn2C)cc1 ZINC000022471175 525369099 /nfs/dbraw/zinc/36/90/99/525369099.db2.gz XPIQDIPYONJHNV-QFIPXVFZSA-N 1 2 490.589 3.412 50 0 JGAALO Cc1ccccc1[C@@]1(CC(=O)N2CCCC[C@@H]2c2[nH+]ccn2C)CC(=O)N(Cc2ccncc2)C1=O ZINC000012246172 525398849 /nfs/dbraw/zinc/39/88/49/525398849.db2.gz GLSFREFQFZDPHX-QDPGVEIFSA-N 1 2 485.588 3.464 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)CC2)cc1 ZINC000012524794 525521050 /nfs/dbraw/zinc/52/10/50/525521050.db2.gz JELRGFKOAXISCT-LJQANCHMSA-N 1 2 452.580 3.459 50 0 JGAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccoc3)c(N3CCOCC3)[nH+]c2c1 ZINC000014994323 525629809 /nfs/dbraw/zinc/62/98/09/525629809.db2.gz BAFAOHRTWIMHDW-JOCHJYFZSA-N 1 2 451.523 3.494 50 0 JGAALO Cc1c(C)c(=O)oc2c(C)c(OCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc12 ZINC000020412136 525672030 /nfs/dbraw/zinc/67/20/30/525672030.db2.gz NYAJTGLNXWEZCQ-UHFFFAOYSA-N 1 2 464.518 3.170 50 0 JGAALO Cc1ccc(-c2noc([C@@H](C)Sc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)n2)cc1F ZINC000012517084 525884080 /nfs/dbraw/zinc/88/40/80/525884080.db2.gz GYTDDPITLDXFEG-OAHLLOKOSA-N 1 2 477.587 3.369 50 0 JGAALO C[C@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)Nc1ccc(Cl)cn1 ZINC000021728527 526002617 /nfs/dbraw/zinc/00/26/17/526002617.db2.gz XPAZZBSYWMDINL-INIZCTEOSA-N 1 2 488.013 3.287 50 0 JGAALO C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)N(C)c1ccccc1 ZINC000022827934 526002592 /nfs/dbraw/zinc/00/25/92/526002592.db2.gz VDEFOLCDMHOGSN-LJQANCHMSA-N 1 2 466.607 3.262 50 0 JGAALO C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)N1CCc2ccccc21 ZINC000021555110 526002900 /nfs/dbraw/zinc/00/29/00/526002900.db2.gz UURSCRDSNZIXLK-LJQANCHMSA-N 1 2 478.618 3.189 50 0 JGAALO COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)C[N@H+](Cc3cccn3-c3ncccn3)C2)c1 ZINC000014530689 526061326 /nfs/dbraw/zinc/06/13/26/526061326.db2.gz BKASSOZQUXXQJR-SANMLTNESA-N 1 2 498.587 3.101 50 0 JGAALO COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)C[N@@H+](Cc3cccn3-c3ncccn3)C2)c1 ZINC000014530689 526061337 /nfs/dbraw/zinc/06/13/37/526061337.db2.gz BKASSOZQUXXQJR-SANMLTNESA-N 1 2 498.587 3.101 50 0 JGAALO O=C(NCCCn1cc[nH+]c1)c1cc(NC2CCC2)cc(S(=O)(=O)Nc2ccccc2)c1 ZINC000014746432 526290786 /nfs/dbraw/zinc/29/07/86/526290786.db2.gz MTIFIVAPVFAZEK-UHFFFAOYSA-N 1 2 453.568 3.468 50 0 JGAALO O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000021866061 526305654 /nfs/dbraw/zinc/30/56/54/526305654.db2.gz SJMGEGNWVSHASK-VCHYOVAHSA-N 1 2 459.637 3.105 50 0 JGAALO Fc1ccc(-c2noc(-c3ccc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)nn3)n2)cc1 ZINC000035479232 526318093 /nfs/dbraw/zinc/31/80/93/526318093.db2.gz SDKRLSUONAZNJG-UHFFFAOYSA-N 1 2 460.469 3.384 50 0 JGAALO O=C(c1c(F)cccc1Cl)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014956675 526576961 /nfs/dbraw/zinc/57/69/61/526576961.db2.gz CJIDFWHZTZZRDU-QGZVFWFLSA-N 1 2 456.949 3.465 50 0 JGAALO O=C(c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035459142 526669065 /nfs/dbraw/zinc/66/90/65/526669065.db2.gz XCGNTYNNHKQXNR-RUZDIDTESA-N 1 2 495.583 3.195 50 0 JGAALO O=C(c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035459145 526669657 /nfs/dbraw/zinc/66/96/57/526669657.db2.gz XCGNTYNNHKQXNR-VWLOTQADSA-N 1 2 495.583 3.195 50 0 JGAALO O=C(NCc1ccccc1F)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033034394 526752280 /nfs/dbraw/zinc/75/22/80/526752280.db2.gz GUJKXYMNLDBDDJ-UHFFFAOYSA-N 1 2 474.583 3.028 50 0 JGAALO Cc1nc(CC(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cs1 ZINC000014987692 526787246 /nfs/dbraw/zinc/78/72/46/526787246.db2.gz FLZJGEHWSYIFRG-GGXQVSFTSA-N 1 2 478.662 3.480 50 0 JGAALO O=C(NCc1cn2ccccc2[nH+]1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 ZINC000008724991 526803507 /nfs/dbraw/zinc/80/35/07/526803507.db2.gz IAUYAUODCKRVBN-UHFFFAOYSA-N 1 2 467.595 3.039 50 0 JGAALO O=S(=O)(N[C@H]1CCCC[C@@H]1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 ZINC000020441788 527241719 /nfs/dbraw/zinc/24/17/19/527241719.db2.gz RSBULXWVOAWDBH-VXKWHMMOSA-N 1 2 492.041 3.476 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(C(=O)COc2ccccc2)CC1)c1ccccc1F ZINC000029030390 527450342 /nfs/dbraw/zinc/45/03/42/527450342.db2.gz HWSSXEPCFMRTRY-QHCPKHFHSA-N 1 2 450.514 3.082 50 0 JGAALO Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)N1CC[NH+](Cc3ccccc3)CC1)cn2C ZINC000033280028 527527909 /nfs/dbraw/zinc/52/79/09/527527909.db2.gz JLWZYLLAIHLJEF-UHFFFAOYSA-N 1 2 459.525 3.130 50 0 JGAALO O=C(/C=C/c1ccc(F)cc1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000020057119 527610417 /nfs/dbraw/zinc/61/04/17/527610417.db2.gz VEKACZGVOQPIMB-FMIVXFBMSA-N 1 2 457.505 3.433 50 0 JGAALO COc1ccc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)n2C)c(OC)c1 ZINC000000977060 553889380 /nfs/dbraw/zinc/88/93/80/553889380.db2.gz HMZOMDRCRFZYJX-UHFFFAOYSA-N 1 2 452.540 3.225 50 0 JGAALO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccs1 ZINC000002645899 554263578 /nfs/dbraw/zinc/26/35/78/554263578.db2.gz QXDXAVDEXKKLNC-NRFANRHFSA-N 1 2 459.575 3.314 50 0 JGAALO Cc1c(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000002726055 554312402 /nfs/dbraw/zinc/31/24/02/554312402.db2.gz NQZYSVXZLMKBDC-GOSISDBHSA-N 1 2 491.621 3.419 50 0 JGAALO O=c1c(Cl)c(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000008745115 554648291 /nfs/dbraw/zinc/64/82/91/554648291.db2.gz KLHZGWXHTWXXHT-UHFFFAOYSA-N 1 2 489.889 3.270 50 0 JGAALO COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4cc[nH+]c4)CC(=O)N23)c1 ZINC000008917763 554813263 /nfs/dbraw/zinc/81/32/63/554813263.db2.gz MZXVKJHDTHLDEJ-WNCULLNHSA-N 1 2 499.571 3.157 50 0 biogenic JGAALO O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008933330 554827341 /nfs/dbraw/zinc/82/73/41/554827341.db2.gz ODGNYYDGSQUCHS-UHFFFAOYSA-N 1 2 496.546 3.282 50 0 JGAALO COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc21 ZINC000009151875 554939232 /nfs/dbraw/zinc/93/92/32/554939232.db2.gz IDZCQOKGNVBCPA-UHFFFAOYSA-N 1 2 461.609 3.372 50 0 JGAALO Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4cccc[nH+]4)CC2)c2ccccc23)cc1C ZINC000009152491 554940697 /nfs/dbraw/zinc/94/06/97/554940697.db2.gz ZEVOBFKCEIETHP-UHFFFAOYSA-N 1 2 499.600 3.449 50 0 JGAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[NH+]1CCC(c3nc4ccccc4s3)CC1)C2=O ZINC000009376725 555137858 /nfs/dbraw/zinc/13/78/58/555137858.db2.gz LDKSIUQIYATSFE-UHFFFAOYSA-N 1 2 455.584 3.008 50 0 JGAALO O=C(C[N@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000009388031 555149608 /nfs/dbraw/zinc/14/96/08/555149608.db2.gz ZVVSQITXDJZVKI-UHFFFAOYSA-N 1 2 495.573 3.155 50 0 JGAALO O=C(C[N@@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000009388031 555149610 /nfs/dbraw/zinc/14/96/10/555149610.db2.gz ZVVSQITXDJZVKI-UHFFFAOYSA-N 1 2 495.573 3.155 50 0 JGAALO C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009411798 555178912 /nfs/dbraw/zinc/17/89/12/555178912.db2.gz PWWADHQNBHAPMO-HKUYNNGSSA-N 1 2 456.543 3.290 50 0 JGAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468456 555248232 /nfs/dbraw/zinc/24/82/32/555248232.db2.gz WHNAQSKDDHHVJQ-KRWDZBQOSA-N 1 2 450.520 3.435 50 0 JGAALO COc1ccc([C@@H](CNC(=O)CCS(=O)(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1 ZINC000009492199 555271453 /nfs/dbraw/zinc/27/14/53/555271453.db2.gz GUYOMSBIJZGTSX-HXUWFJFHSA-N 1 2 450.988 3.466 50 0 JGAALO O=C(c1ccco1)N1CC[NH+](C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013146082 555344376 /nfs/dbraw/zinc/34/43/76/555344376.db2.gz HSTAUWWCVZXWGC-QFIPXVFZSA-N 1 2 456.489 3.483 50 0 JGAALO CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000009560320 555356527 /nfs/dbraw/zinc/35/65/27/555356527.db2.gz IKJPNAYAFHXXGZ-UHFFFAOYSA-N 1 2 456.539 3.136 50 0 JGAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccccc3F)CC2)C1=O ZINC000013164874 555367090 /nfs/dbraw/zinc/36/70/90/555367090.db2.gz XGRWXRSFRGCUSS-HHHXNRCGSA-N 1 2 474.536 3.090 50 0 JGAALO COc1ccccc1N1CCN(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)CC1 ZINC000013296196 555372479 /nfs/dbraw/zinc/37/24/79/555372479.db2.gz JIGHEODGUDWRHH-UHFFFAOYSA-N 1 2 478.553 3.404 50 0 JGAALO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000013397034 555395134 /nfs/dbraw/zinc/39/51/34/555395134.db2.gz PPVMWMSYIPLHLC-DELVEFKNSA-N 1 2 470.525 3.300 50 0 JGAALO COc1ccc(-n2nc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009681770 555409781 /nfs/dbraw/zinc/40/97/81/555409781.db2.gz YBVUUJYYYXJNHB-UHFFFAOYSA-N 1 2 494.555 3.243 50 0 JGAALO C[N@H+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000009594576 555410621 /nfs/dbraw/zinc/41/06/21/555410621.db2.gz OEUYKLBDVWPYAS-UHFFFAOYSA-N 1 2 478.368 3.427 50 0 JGAALO C[N@@H+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000009594576 555410623 /nfs/dbraw/zinc/41/06/23/555410623.db2.gz OEUYKLBDVWPYAS-UHFFFAOYSA-N 1 2 478.368 3.427 50 0 JGAALO C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009596691 555413457 /nfs/dbraw/zinc/41/34/57/555413457.db2.gz QVAOWJCMXSICOZ-JXFKEZNVSA-N 1 2 488.997 3.474 50 0 JGAALO CC[N@H+](CCCNC(=O)CCc1nnc2c(=O)n(-c3ccc(OC)cc3)ccn12)c1cccc(C)c1 ZINC000009688371 555415826 /nfs/dbraw/zinc/41/58/26/555415826.db2.gz FXXCOKFLBDYGOW-UHFFFAOYSA-N 1 2 488.592 3.163 50 0 JGAALO CC[N@@H+](CCCNC(=O)CCc1nnc2c(=O)n(-c3ccc(OC)cc3)ccn12)c1cccc(C)c1 ZINC000009688371 555415830 /nfs/dbraw/zinc/41/58/30/555415830.db2.gz FXXCOKFLBDYGOW-UHFFFAOYSA-N 1 2 488.592 3.163 50 0 JGAALO C[C@@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl ZINC000009692317 555419061 /nfs/dbraw/zinc/41/90/61/555419061.db2.gz VXDOPXLUYRVVQR-CYBMUJFWSA-N 1 2 450.370 3.163 50 0 JGAALO C[C@@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl ZINC000009692317 555419063 /nfs/dbraw/zinc/41/90/63/555419063.db2.gz VXDOPXLUYRVVQR-CYBMUJFWSA-N 1 2 450.370 3.163 50 0 JGAALO CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000009707934 555431701 /nfs/dbraw/zinc/43/17/01/555431701.db2.gz CHQHYGKGMMVRNQ-UHFFFAOYSA-N 1 2 465.572 3.203 50 0 JGAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1 ZINC000009713545 555440043 /nfs/dbraw/zinc/44/00/43/555440043.db2.gz URXRPVXZTGCWLJ-UHFFFAOYSA-N 1 2 480.590 3.348 50 0 JGAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009728020 555462285 /nfs/dbraw/zinc/46/22/85/555462285.db2.gz RYXNENGDXVMVTG-IBGZPJMESA-N 1 2 463.625 3.152 50 0 JGAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009728020 555462288 /nfs/dbraw/zinc/46/22/88/555462288.db2.gz RYXNENGDXVMVTG-IBGZPJMESA-N 1 2 463.625 3.152 50 0 JGAALO CC[N@H+](CCCNC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O)c1cccc(C)c1 ZINC000009775736 555492904 /nfs/dbraw/zinc/49/29/04/555492904.db2.gz KZRAUCBIFQYIGC-UHFFFAOYSA-N 1 2 497.665 3.312 50 0 JGAALO CC[N@@H+](CCCNC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O)c1cccc(C)c1 ZINC000009775736 555492905 /nfs/dbraw/zinc/49/29/05/555492905.db2.gz KZRAUCBIFQYIGC-UHFFFAOYSA-N 1 2 497.665 3.312 50 0 JGAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(OC)c1 ZINC000009780034 555499410 /nfs/dbraw/zinc/49/94/10/555499410.db2.gz JRMOSFLDPJQZSW-QFIPXVFZSA-N 1 2 473.595 3.264 50 0 JGAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(OC)c1 ZINC000009780034 555499413 /nfs/dbraw/zinc/49/94/13/555499413.db2.gz JRMOSFLDPJQZSW-QFIPXVFZSA-N 1 2 473.595 3.264 50 0 JGAALO CC1CC[NH+](Cc2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)CC1 ZINC000009783143 555504262 /nfs/dbraw/zinc/50/42/62/555504262.db2.gz NAWZHSULSZCHSR-ROUUACIJSA-N 1 2 492.667 3.425 50 0 JGAALO COc1cc(C[C@@]2(CCC(=O)N3CC[NH+](Cc4cccs4)CC3)CCC(=O)N2)ccc1F ZINC000019840010 555508175 /nfs/dbraw/zinc/50/81/75/555508175.db2.gz VHPGABDPRBZGOZ-DEOSSOPVSA-N 1 2 459.587 3.212 50 0 JGAALO CCc1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(Br)c1 ZINC000019897186 555532889 /nfs/dbraw/zinc/53/28/89/555532889.db2.gz KQJXGRWBWQDRPS-UHFFFAOYSA-N 1 2 461.356 3.463 50 0 JGAALO CCCCOc1ccc(-n2c(N)c(C(=O)NCC[NH+]3CCOCC3)c3nc4ccccc4nc32)cc1 ZINC000019925771 555541200 /nfs/dbraw/zinc/54/12/00/555541200.db2.gz ZLTPUBMHXVBTNL-UHFFFAOYSA-N 1 2 488.592 3.397 50 0 JGAALO Cc1cc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000013641461 555547576 /nfs/dbraw/zinc/54/75/76/555547576.db2.gz JMQYIRLQNNRKSY-UHFFFAOYSA-N 1 2 457.490 3.280 50 0 JGAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000019938265 555555733 /nfs/dbraw/zinc/55/57/33/555555733.db2.gz TVGWLGSIOUKQKY-UHFFFAOYSA-N 1 2 493.585 3.483 50 0 JGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2ccco2)cn3C2CC2)CC1 ZINC000013690985 555585059 /nfs/dbraw/zinc/58/50/59/555585059.db2.gz NCYRFDLPWPSSDC-UHFFFAOYSA-N 1 2 452.530 3.183 50 0 JGAALO Cc1nn(C)cc1C[NH+]1CCN(C(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)CC1 ZINC000020044852 555615933 /nfs/dbraw/zinc/61/59/33/555615933.db2.gz SHGBVLTUXIRFRB-UHFFFAOYSA-N 1 2 456.978 3.190 50 0 JGAALO O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013878760 555637894 /nfs/dbraw/zinc/63/78/94/555637894.db2.gz GYGCOICDOPXLEJ-XMMPIXPASA-N 1 2 495.986 3.170 50 0 JGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc(C)c(F)c4)CC3)c2c1 ZINC000020177509 555683154 /nfs/dbraw/zinc/68/31/54/555683154.db2.gz DUUGRWMVUZHHJO-UHFFFAOYSA-N 1 2 453.514 3.396 50 0 JGAALO COC[C@@H](C)n1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2ccccc2c1=O ZINC000014084480 555683542 /nfs/dbraw/zinc/68/35/42/555683542.db2.gz RHYTUKWYXODDHJ-LJQANCHMSA-N 1 2 466.607 3.040 50 0 JGAALO Cc1cc(-c2ccnc(-n3ncc(C(=O)NCC(C)(C)[NH+]4CCOCC4)c3C)n2)c(C)s1 ZINC000020211268 555703876 /nfs/dbraw/zinc/70/38/76/555703876.db2.gz CXCCXOKAPPUXIP-UHFFFAOYSA-N 1 2 454.600 3.157 50 0 JGAALO CCOc1ccc(C[N@H+](CC)CC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1OC ZINC000014136383 555704066 /nfs/dbraw/zinc/70/40/66/555704066.db2.gz AZYSZGHNPPPNJS-UHFFFAOYSA-N 1 2 478.567 3.498 50 0 JGAALO CCOc1ccc(C[N@@H+](CC)CC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1OC ZINC000014136383 555704069 /nfs/dbraw/zinc/70/40/69/555704069.db2.gz AZYSZGHNPPPNJS-UHFFFAOYSA-N 1 2 478.567 3.498 50 0 JGAALO COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000020219629 555715148 /nfs/dbraw/zinc/71/51/48/555715148.db2.gz JRHVYWYZQWSIFB-HSZRJFAPSA-N 1 2 494.544 3.086 50 0 JGAALO COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020219633 555715191 /nfs/dbraw/zinc/71/51/91/555715191.db2.gz HAYBKNHNNFAJCN-HSZRJFAPSA-N 1 2 464.518 3.078 50 0 JGAALO CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000020219638 555715236 /nfs/dbraw/zinc/71/52/36/555715236.db2.gz ILHHMJIPESZNAG-DEOSSOPVSA-N 1 2 478.545 3.468 50 0 JGAALO COC(=O)c1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)oc1C ZINC000020223658 555717667 /nfs/dbraw/zinc/71/76/67/555717667.db2.gz IPJIFKKYZQYMCI-UHFFFAOYSA-N 1 2 454.548 3.471 50 0 JGAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000014201395 555732943 /nfs/dbraw/zinc/73/29/43/555732943.db2.gz SGTYSVPLVNPRLV-BCHFMIIMSA-N 1 2 491.617 3.450 50 0 JGAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000014201395 555732946 /nfs/dbraw/zinc/73/29/46/555732946.db2.gz SGTYSVPLVNPRLV-BCHFMIIMSA-N 1 2 491.617 3.450 50 0 JGAALO COc1cccc(NC(=O)COc2ccc(C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)cc2)c1 ZINC000014227077 555735066 /nfs/dbraw/zinc/73/50/66/555735066.db2.gz IRDNHWYXDFEKQQ-UHFFFAOYSA-N 1 2 452.536 3.409 50 0 JGAALO COc1cccc(NC(=O)COc2ccc(C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)cc2)c1 ZINC000014227077 555735069 /nfs/dbraw/zinc/73/50/69/555735069.db2.gz IRDNHWYXDFEKQQ-UHFFFAOYSA-N 1 2 452.536 3.409 50 0 JGAALO Cc1ccc(S(=O)(=O)N(CCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c2ccccc2)cc1 ZINC000010718774 555736027 /nfs/dbraw/zinc/73/60/27/555736027.db2.gz KRMGVJFXICBFOD-UHFFFAOYSA-N 1 2 494.617 3.128 50 0 JGAALO CCC[N@H+](Cc1nnc(-c2cccs2)o1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000014242643 555744628 /nfs/dbraw/zinc/74/46/28/555744628.db2.gz BKIUWXXDEVDOAL-UHFFFAOYSA-N 1 2 462.597 3.231 50 0 JGAALO CCC[N@@H+](Cc1nnc(-c2cccs2)o1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000014242643 555744630 /nfs/dbraw/zinc/74/46/30/555744630.db2.gz BKIUWXXDEVDOAL-UHFFFAOYSA-N 1 2 462.597 3.231 50 0 JGAALO C[C@H](NC(=O)C(=O)N1CCCCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288750 555758664 /nfs/dbraw/zinc/75/86/64/555758664.db2.gz FKLPZJFLFXNMDD-AVRDEDQJSA-N 1 2 458.603 3.268 50 0 JGAALO C[C@H](NC(=O)C(=O)NCc1ccco1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288838 555758709 /nfs/dbraw/zinc/75/87/09/555758709.db2.gz PPTRHOWYXQOSQE-HTAPYJJXSA-N 1 2 470.570 3.165 50 0 JGAALO C[C@H](NC(=O)C(=O)N1CCCCC1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020288995 555759306 /nfs/dbraw/zinc/75/93/06/555759306.db2.gz QHWYBBLGSCRRNR-PGRDOPGGSA-N 1 2 458.603 3.268 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1)c1ccccc1 ZINC000011121370 555761301 /nfs/dbraw/zinc/76/13/01/555761301.db2.gz QUXKQOAADOWYSR-VWLOTQADSA-N 1 2 499.571 3.309 50 0 JGAALO COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1OC ZINC000020308260 555764194 /nfs/dbraw/zinc/76/41/94/555764194.db2.gz ZFAJBDOITGRGGG-QHCPKHFHSA-N 1 2 478.545 3.386 50 0 JGAALO CCOc1ccc(C(=O)N[C@@H](C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)C(C)C)cc1 ZINC000011525835 555785646 /nfs/dbraw/zinc/78/56/46/555785646.db2.gz GZIJWYYTZPFTST-RUZDIDTESA-N 1 2 480.609 3.059 50 0 JGAALO C[C@@H](C(=O)Nc1cccc(Br)c1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011719540 555805563 /nfs/dbraw/zinc/80/55/63/555805563.db2.gz LMQREWKNZVMFTF-ZDUSSCGKSA-N 1 2 472.430 3.281 50 0 JGAALO C[C@H](C(=O)Nc1ccc(Br)cc1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011718277 555805734 /nfs/dbraw/zinc/80/57/34/555805734.db2.gz ZGTSCLQJHLIHAG-CYBMUJFWSA-N 1 2 472.430 3.281 50 0 JGAALO COc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011718303 555805744 /nfs/dbraw/zinc/80/57/44/555805744.db2.gz ILBWJBNCPXERBC-CYBMUJFWSA-N 1 2 458.005 3.180 50 0 JGAALO Cc1nc(CN2C[C@H](OCc3ccncc3)C[N@H+](Cc3ccc4c(c3)OCO4)CC2=O)cs1 ZINC000014540057 555830049 /nfs/dbraw/zinc/83/00/49/555830049.db2.gz DSRZEMZXFQMPHT-OAQYLSRUSA-N 1 2 466.563 3.005 50 0 JGAALO Cc1nc(CN2C[C@H](OCc3ccncc3)C[N@@H+](Cc3ccc4c(c3)OCO4)CC2=O)cs1 ZINC000014540057 555830052 /nfs/dbraw/zinc/83/00/52/555830052.db2.gz DSRZEMZXFQMPHT-OAQYLSRUSA-N 1 2 466.563 3.005 50 0 JGAALO O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020643744 555845661 /nfs/dbraw/zinc/84/56/61/555845661.db2.gz HEXSCADFGNGDSS-UHFFFAOYSA-N 1 2 452.580 3.417 50 0 JGAALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/Cc3cccnc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000020610854 555845776 /nfs/dbraw/zinc/84/57/76/555845776.db2.gz FITFJYXJRDHVFM-RMEOXMKMSA-N 1 2 494.632 3.365 50 0 biogenic JGAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccc(Cl)s1 ZINC000021579309 555851888 /nfs/dbraw/zinc/85/18/88/555851888.db2.gz QORMOYVTWHLKIV-UHFFFAOYSA-N 1 2 462.424 3.020 50 0 JGAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccc(Cl)s1 ZINC000021579309 555851893 /nfs/dbraw/zinc/85/18/93/555851893.db2.gz QORMOYVTWHLKIV-UHFFFAOYSA-N 1 2 462.424 3.020 50 0 JGAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(C)c1 ZINC000011906462 555854412 /nfs/dbraw/zinc/85/44/12/555854412.db2.gz BCSSRXYLMYRNTL-UHFFFAOYSA-N 1 2 465.597 3.017 50 0 JGAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1C ZINC000021794922 555856230 /nfs/dbraw/zinc/85/62/30/555856230.db2.gz YVFTXUMKXWLJSN-UHFFFAOYSA-N 1 2 469.567 3.483 50 0 JGAALO COCCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2[nH+]ccn2C)(c2ccccc2Cl)C1=O ZINC000011911602 555859615 /nfs/dbraw/zinc/85/96/15/555859615.db2.gz BDMMHHLJSDEHLC-NBGIEHNGSA-N 1 2 487.000 3.251 50 0 JGAALO Cc1cc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)nc(C(C)C)[nH+]1 ZINC000015033146 555865351 /nfs/dbraw/zinc/86/53/51/555865351.db2.gz KCCRTAJSKVMAJN-UHFFFAOYSA-N 1 2 476.581 3.192 50 0 JGAALO CO[C@H](C(=O)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)CC1)c1ccccc1 ZINC000015070101 555869829 /nfs/dbraw/zinc/86/98/29/555869829.db2.gz RIZIFEJCXJOBMF-RPBOFIJWSA-N 1 2 479.596 3.486 50 0 JGAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 ZINC000022225994 555885591 /nfs/dbraw/zinc/88/55/91/555885591.db2.gz OWWQOEQLSWBMSV-UPVQGACJSA-N 1 2 450.583 3.429 50 0 JGAALO COC(=O)c1sc2nc(C[N@@H+]3CCCN(C=O)CC3)ccc2c1NC(=O)/C=C/c1ccccc1 ZINC000012039521 555892318 /nfs/dbraw/zinc/89/23/18/555892318.db2.gz LBBIQLAQEFNBKS-DHZHZOJOSA-N 1 2 478.574 3.399 50 0 JGAALO COC(=O)c1sc2nc(C[N@H+]3CCCN(C=O)CC3)ccc2c1NC(=O)/C=C/c1ccccc1 ZINC000012039521 555892320 /nfs/dbraw/zinc/89/23/20/555892320.db2.gz LBBIQLAQEFNBKS-DHZHZOJOSA-N 1 2 478.574 3.399 50 0 JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)c4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415523 555907771 /nfs/dbraw/zinc/90/77/71/555907771.db2.gz WHWWIQPCELCZNP-QFIPXVFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)c4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415523 555907775 /nfs/dbraw/zinc/90/77/75/555907775.db2.gz WHWWIQPCELCZNP-QFIPXVFZSA-N 1 2 484.516 3.229 50 0 biogenic JGAALO CCOc1cccc2sc(N(CC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc21 ZINC000012140817 555919693 /nfs/dbraw/zinc/91/96/93/555919693.db2.gz SRPSADOULIJKGI-UHFFFAOYSA-N 1 2 461.609 3.454 50 0 JGAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)C1(c2ccc(Cl)cc2)CCCC1 ZINC000012163266 555931897 /nfs/dbraw/zinc/93/18/97/555931897.db2.gz BKHLJSARRZLVPP-UHFFFAOYSA-N 1 2 491.057 3.205 50 0 JGAALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022851667 555958255 /nfs/dbraw/zinc/95/82/55/555958255.db2.gz NMEGYFSNIPBEMU-DEOSSOPVSA-N 1 2 495.601 3.266 50 0 JGAALO COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022851665 555958310 /nfs/dbraw/zinc/95/83/10/555958310.db2.gz NMEGYFSNIPBEMU-XMMPIXPASA-N 1 2 495.601 3.266 50 0 JGAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853740 555960674 /nfs/dbraw/zinc/96/06/74/555960674.db2.gz LPBUZYZPHJQHBL-OAHLLOKOSA-N 1 2 464.389 3.108 50 0 JGAALO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015727514 555966688 /nfs/dbraw/zinc/96/66/88/555966688.db2.gz RMFMTICQKFONLI-UHFFFAOYSA-N 1 2 463.538 3.208 50 0 JGAALO C[C@H](NC(=O)C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000022914041 555969381 /nfs/dbraw/zinc/96/93/81/555969381.db2.gz UUERBMBDMJBFTN-FQEVSTJZSA-N 1 2 487.629 3.418 50 0 JGAALO COc1ccc(CN2CC[NH+](CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(OC)c1OC ZINC000022932142 555984790 /nfs/dbraw/zinc/98/47/90/555984790.db2.gz CFUTYCWUURYXOY-UHFFFAOYSA-N 1 2 481.637 3.311 50 0 JGAALO Cc1ccc(NC(=O)Cc2nc(CN3CC[NH+](CC(=O)N4C[C@@H](C)C[C@H](C)C4)CC3)cs2)cc1 ZINC000022932916 555985668 /nfs/dbraw/zinc/98/56/68/555985668.db2.gz BXWJJBVLPIRYBT-SFTDATJTSA-N 1 2 483.682 3.255 50 0 JGAALO O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022933481 555985984 /nfs/dbraw/zinc/98/59/84/555985984.db2.gz FODZFKGQQAXGCX-QHCPKHFHSA-N 1 2 477.565 3.393 50 0 JGAALO COc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c2[nH+]ccn2C)cc1 ZINC000012535339 556007935 /nfs/dbraw/zinc/00/79/35/556007935.db2.gz ADFMVHZCEYFARU-HSZRJFAPSA-N 1 2 482.606 3.431 50 0 JGAALO O=S(=O)(c1ccccc1)N1CC[NH+](C[C@H](O)COc2cccc(Oc3ccccc3)c2)CC1 ZINC000023109840 556010674 /nfs/dbraw/zinc/01/06/74/556010674.db2.gz FHGJXUQKCFQYSQ-NRFANRHFSA-N 1 2 468.575 3.225 50 0 JGAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4ccncc4)C3)cc2)CC1 ZINC000023128575 556017988 /nfs/dbraw/zinc/01/79/88/556017988.db2.gz GNBDNMQNJSEHHC-QFIPXVFZSA-N 1 2 466.582 3.287 50 0 JGAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)cc1 ZINC000023155547 556025254 /nfs/dbraw/zinc/02/52/54/556025254.db2.gz CVZLEBISOZHLND-UHFFFAOYSA-N 1 2 493.585 3.483 50 0 JGAALO COc1cccc(Nc2nnc(SCC(=O)N3CC[NH+](Cc4ccncc4)CC3)s2)c1 ZINC000012550276 556031012 /nfs/dbraw/zinc/03/10/12/556031012.db2.gz JOZZQAQGJCGMOL-UHFFFAOYSA-N 1 2 456.597 3.122 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)CC2)c(C)c1 ZINC000012551490 556033368 /nfs/dbraw/zinc/03/33/68/556033368.db2.gz XJTTUCLDMMPCFY-HSZRJFAPSA-N 1 2 484.597 3.483 50 0 JGAALO CCc1nc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CC[NH+](CC)CC4)cc3)cc2nc1CC ZINC000023292952 556038285 /nfs/dbraw/zinc/03/82/85/556038285.db2.gz WCWSDFULNKWTIR-UHFFFAOYSA-N 1 2 481.622 3.333 50 0 JGAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)CC1 ZINC000023295929 556038651 /nfs/dbraw/zinc/03/86/51/556038651.db2.gz FVKOULLZHYRDTM-HNNXBMFYSA-N 1 2 460.987 3.336 50 0 JGAALO COC(=O)C[C@H]([NH2+]C1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1)C(=O)OC ZINC000023338833 556047722 /nfs/dbraw/zinc/04/77/22/556047722.db2.gz CIULEABNSVKHCE-QFIPXVFZSA-N 1 2 487.984 3.184 50 0 JGAALO COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2[nH+]ccn2C)cc1 ZINC000012559696 556050748 /nfs/dbraw/zinc/05/07/48/556050748.db2.gz RVAYAUXTMIDHDL-JOCHJYFZSA-N 1 2 468.579 3.123 50 0 JGAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(F)cc1 ZINC000012559847 556051090 /nfs/dbraw/zinc/05/10/90/556051090.db2.gz FUMGUFXAAOTNAZ-NRFANRHFSA-N 1 2 474.533 3.005 50 0 JGAALO CSc1nc2nc(C)c(CCC(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)c(C)n2n1 ZINC000012560089 556051508 /nfs/dbraw/zinc/05/15/08/556051508.db2.gz OUAVNYNFNMVBOY-IBGZPJMESA-N 1 2 453.547 3.174 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)CC2)cc1C ZINC000012560292 556051862 /nfs/dbraw/zinc/05/18/62/556051862.db2.gz QYCXJRLBDWMTRI-HSZRJFAPSA-N 1 2 484.597 3.483 50 0 JGAALO Cc1ccc(-n2c(SC[C@H]3C[N@H+](Cc4ccccc4)CCO3)nnc2N2CCOCC2)cc1 ZINC000012562368 556056116 /nfs/dbraw/zinc/05/61/16/556056116.db2.gz JQNLLUPIGFFJLQ-HSZRJFAPSA-N 1 2 465.623 3.405 50 0 JGAALO Cc1ccc(-n2c(SC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)nnc2N2CCOCC2)cc1 ZINC000012562368 556056120 /nfs/dbraw/zinc/05/61/20/556056120.db2.gz JQNLLUPIGFFJLQ-HSZRJFAPSA-N 1 2 465.623 3.405 50 0 JGAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)c(C)c1 ZINC000012574409 556074666 /nfs/dbraw/zinc/07/46/66/556074666.db2.gz KUXZPSBAZKACJP-HSZRJFAPSA-N 1 2 466.607 3.343 50 0 JGAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000023641882 556081580 /nfs/dbraw/zinc/08/15/80/556081580.db2.gz UWVGIFJYVSCDPE-UHFFFAOYSA-N 1 2 479.602 3.349 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023825092 556090449 /nfs/dbraw/zinc/09/04/49/556090449.db2.gz IRAITLHFQZTDGQ-UHFFFAOYSA-N 1 2 496.559 3.043 50 0 JGAALO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023866213 556094575 /nfs/dbraw/zinc/09/45/75/556094575.db2.gz VCGCCSJEBRNEIR-UHFFFAOYSA-N 1 2 497.661 3.073 50 0 JGAALO COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCC(C)(C)[NH+]3CCOCC3)c2)cc1 ZINC000023882924 556098559 /nfs/dbraw/zinc/09/85/59/556098559.db2.gz HFRLHPUUACONAV-UHFFFAOYSA-N 1 2 496.029 3.014 50 0 JGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000023936055 556102420 /nfs/dbraw/zinc/10/24/20/556102420.db2.gz UEYPHDVIJXDWBG-UHFFFAOYSA-N 1 2 462.019 3.282 50 0 JGAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc43)CC2)cc1 ZINC000023955687 556104056 /nfs/dbraw/zinc/10/40/56/556104056.db2.gz SVQRRQPJFKENMP-UHFFFAOYSA-N 1 2 498.583 3.290 50 0 JGAALO C[C@H](NS(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1)c1ccccc1 ZINC000023957179 556106576 /nfs/dbraw/zinc/10/65/76/556106576.db2.gz YJMWKBHNYUXIHR-NRFANRHFSA-N 1 2 493.629 3.488 50 0 JGAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)cc1 ZINC000023967732 556107381 /nfs/dbraw/zinc/10/73/81/556107381.db2.gz UOTRGJYKQFQMFK-RUZDIDTESA-N 1 2 468.557 3.497 50 0 JGAALO O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023968042 556107980 /nfs/dbraw/zinc/10/79/80/556107980.db2.gz WWUQPAKIKCNNBZ-UHFFFAOYSA-N 1 2 455.518 3.166 50 0 JGAALO COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)c2)cc1 ZINC000023968311 556108707 /nfs/dbraw/zinc/10/87/07/556108707.db2.gz IDXUVOHSTZZKKI-RUZDIDTESA-N 1 2 495.601 3.299 50 0 JGAALO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccc(F)cc1 ZINC000023982633 556110067 /nfs/dbraw/zinc/11/00/67/556110067.db2.gz UFBULFFUERRUNB-AREMUKBSSA-N 1 2 485.563 3.388 50 0 JGAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)CC2)c1 ZINC000023989516 556113370 /nfs/dbraw/zinc/11/33/70/556113370.db2.gz SPNPDUWGKYIBIL-DEOSSOPVSA-N 1 2 453.583 3.111 50 0 JGAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 ZINC000023990012 556114062 /nfs/dbraw/zinc/11/40/62/556114062.db2.gz XFMQIZCPRRMIEO-QHCPKHFHSA-N 1 2 461.562 3.282 50 0 JGAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 ZINC000023990011 556114148 /nfs/dbraw/zinc/11/41/48/556114148.db2.gz XFMQIZCPRRMIEO-HSZRJFAPSA-N 1 2 461.562 3.282 50 0 JGAALO COc1cc(OC)cc([C@H](NC(=O)CCc2nc(-c3cccs3)no2)c2[nH+]ccn2C)c1 ZINC000024023857 556117276 /nfs/dbraw/zinc/11/72/76/556117276.db2.gz QTEBTPBHRXSDHW-FQEVSTJZSA-N 1 2 453.524 3.387 50 0 JGAALO COc1cc(OC)cc([C@@H](NC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)c2[nH+]ccn2C)c1 ZINC000024024439 556117314 /nfs/dbraw/zinc/11/73/14/556117314.db2.gz NPMSPJDPZRZDBJ-GAJHUEQPSA-N 1 2 480.590 3.418 50 0 JGAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000024573292 556136435 /nfs/dbraw/zinc/13/64/35/556136435.db2.gz CZTOBTMJKVIZPQ-JTHBVZDNSA-N 1 2 455.986 3.382 50 0 JGAALO CC(=O)N(c1nc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cs1)c1ccccc1 ZINC000012919105 556138267 /nfs/dbraw/zinc/13/82/67/556138267.db2.gz ZYSAAIKYCORHRJ-VAWYXSNFSA-N 1 2 495.649 3.388 50 0 JGAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cc2ccccc2s1 ZINC000024602258 556138333 /nfs/dbraw/zinc/13/83/33/556138333.db2.gz PDBRHZYBOPLQHY-UHFFFAOYSA-N 1 2 459.593 3.154 50 0 JGAALO 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