smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)C2)cc1 ZINC000012795384 195135513 /nfs/dbraw/zinc/13/55/13/195135513.db2.gz LOLACAYJGWRLKM-JOCHJYFZSA-N 1 2 499.633 2.375 50 0 JEAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 ZINC000012883408 195169670 /nfs/dbraw/zinc/16/96/70/195169670.db2.gz FLJWVQNHQFPDHG-JOCHJYFZSA-N 1 2 487.622 2.419 50 0 JEAALO C[C@]12C(=O)N(c3ccccc3C(=O)NCC[NH+]3CCOCC3)C(=O)N1CCc1c3ccccc3[nH]c12 ZINC000020609789 195182961 /nfs/dbraw/zinc/18/29/61/195182961.db2.gz UHJBDKHNIRCRPV-MHZLTWQESA-N 1 2 487.560 2.470 50 0 biogenic JEAALO O=C(CNC(=O)c1ccccc1)NCC1CCC(C(=O)N2CC[NH+](CCc3ccccn3)CC2)CC1 ZINC000020622195 195190398 /nfs/dbraw/zinc/19/03/98/195190398.db2.gz KARHOAOLRHIAJM-UHFFFAOYSA-N 1 2 491.636 2.121 50 0 JEAALO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C1)nnc2C ZINC000020938716 195254351 /nfs/dbraw/zinc/25/43/51/195254351.db2.gz BQYPKGCRRBVXDT-OAQYLSRUSA-N 1 2 477.613 2.406 50 0 JEAALO Cc1noc2ncnc(N3CCC[C@H](C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)C3)c12 ZINC000020945315 195256731 /nfs/dbraw/zinc/25/67/31/195256731.db2.gz HHBPQRUCTHQMMV-SFHVURJKSA-N 1 2 464.526 2.216 50 0 JEAALO O=c1ccc(-c2ccc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)s2)n[nH]1 ZINC000020984929 195260450 /nfs/dbraw/zinc/26/04/50/195260450.db2.gz JNFHIQXXJPUKQI-UHFFFAOYSA-N 1 2 477.587 2.128 50 0 JEAALO O=C([C@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021028059 195269178 /nfs/dbraw/zinc/26/91/78/195269178.db2.gz YHLVEBSQABNDJZ-KRWDZBQOSA-N 1 2 455.588 2.015 50 0 JEAALO COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000021933199 195335457 /nfs/dbraw/zinc/33/54/57/195335457.db2.gz NMWHEBPSAQJKDV-AREMUKBSSA-N 1 2 480.565 2.442 50 0 JEAALO O=C(NCCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1cc(Cl)ccc1N1CCOCC1 ZINC000058367716 195378675 /nfs/dbraw/zinc/37/86/75/195378675.db2.gz RYIAAERASJQRLI-UHFFFAOYSA-N 1 2 472.977 2.432 50 0 JEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057911456 195360651 /nfs/dbraw/zinc/36/06/51/195360651.db2.gz HLUBOOHKGQYAAJ-GOSISDBHSA-N 1 2 458.584 2.326 50 0 JEAALO COc1ccc(CN2C[C@@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)CC2=O)cc1 ZINC000058095048 195364752 /nfs/dbraw/zinc/36/47/52/195364752.db2.gz HKCLTFLEZBIEMQ-FQEVSTJZSA-N 1 2 454.546 2.121 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000058216252 195373792 /nfs/dbraw/zinc/37/37/92/195373792.db2.gz ORJCDHMIFIJRFY-KRWDZBQOSA-N 1 2 452.536 2.388 50 0 JEAALO O=C(Cn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2)NCC[NH+]1CCOCC1 ZINC000095613835 129916225 /nfs/dbraw/zinc/91/62/25/129916225.db2.gz PIAALWOUGPTRLF-UHFFFAOYSA-N 1 2 457.534 2.023 50 0 biogenic JEAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)CC1 ZINC000033255780 519858974 /nfs/dbraw/zinc/85/89/74/519858974.db2.gz QBGYKMWUVJZPTI-RTBURBONSA-N 1 2 463.600 2.087 50 0 JEAALO CCCCCCN(CC[NH+]1CCOCC1)C(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C ZINC000048310609 520075194 /nfs/dbraw/zinc/07/51/94/520075194.db2.gz ARIABYXRFQMAKZ-UHFFFAOYSA-N 1 2 456.653 2.410 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@H+](CCCOC)C[C@@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206682 521618581 /nfs/dbraw/zinc/61/85/81/521618581.db2.gz RJYXDWKTXAJTKL-OAHLLOKOSA-N 1 2 469.604 2.484 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@@H+](CCCOC)C[C@@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206682 521618583 /nfs/dbraw/zinc/61/85/83/521618583.db2.gz RJYXDWKTXAJTKL-OAHLLOKOSA-N 1 2 469.604 2.484 50 0 JEAALO COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1C ZINC000035484092 521749605 /nfs/dbraw/zinc/74/96/05/521749605.db2.gz IZOJPMKGSKQNAJ-UHFFFAOYSA-N 1 2 467.570 2.404 50 0 JEAALO COC(=O)c1ccc(C[NH+]2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1 ZINC000023108599 522009074 /nfs/dbraw/zinc/00/90/74/522009074.db2.gz WBKSBOAGWOKFTH-UHFFFAOYSA-N 1 2 485.544 2.420 50 0 JEAALO COC(=O)c1ccc(C[N@@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)cc1 ZINC000014981329 522016696 /nfs/dbraw/zinc/01/66/96/522016696.db2.gz CLSHOUXQQLFQGY-RTWAWAEBSA-N 1 2 468.945 2.288 50 0 JEAALO COC(=O)c1ccc(C[N@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)cc1 ZINC000014981329 522016703 /nfs/dbraw/zinc/01/67/03/522016703.db2.gz CLSHOUXQQLFQGY-RTWAWAEBSA-N 1 2 468.945 2.288 50 0 JEAALO COCc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 ZINC000014984347 522899458 /nfs/dbraw/zinc/89/94/58/522899458.db2.gz OXJWBQWTLGUWFV-UHFFFAOYSA-N 1 2 476.581 2.415 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000014967493 523946293 /nfs/dbraw/zinc/94/62/93/523946293.db2.gz OIYUPUKPLGJFAX-HXUWFJFHSA-N 1 2 489.519 2.361 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000014967493 523946300 /nfs/dbraw/zinc/94/63/00/523946300.db2.gz OIYUPUKPLGJFAX-HXUWFJFHSA-N 1 2 489.519 2.361 50 0 JEAALO COc1ccc(CCn2c(=O)[nH]c(O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2=O)cc1OC ZINC000020412265 523985335 /nfs/dbraw/zinc/98/53/35/523985335.db2.gz VGQGFSRKOZSTLS-QFIPXVFZSA-N 1 2 462.506 2.219 50 0 biogenic JEAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020358205 523996056 /nfs/dbraw/zinc/99/60/56/523996056.db2.gz OFCMHQLKUNBLPL-UHFFFAOYSA-N 1 2 456.593 2.386 50 0 JEAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020358205 523996060 /nfs/dbraw/zinc/99/60/60/523996060.db2.gz OFCMHQLKUNBLPL-UHFFFAOYSA-N 1 2 456.593 2.386 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)CCn3cnc4oc(C)c(C)c4c3=O)CC2)c(OC)c1OC ZINC000035378516 524030886 /nfs/dbraw/zinc/03/08/86/524030886.db2.gz XZYAMQHBQSYSDC-UHFFFAOYSA-N 1 2 484.553 2.367 50 0 JEAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1F ZINC000022799787 524032089 /nfs/dbraw/zinc/03/20/89/524032089.db2.gz SNCBITPZWLCQPW-UHFFFAOYSA-N 1 2 490.601 2.375 50 0 JEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1C ZINC000012317934 524034122 /nfs/dbraw/zinc/03/41/22/524034122.db2.gz HEZCCIBDIAZNMU-QHCPKHFHSA-N 1 2 450.583 2.351 50 0 JEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1C ZINC000012317934 524034124 /nfs/dbraw/zinc/03/41/24/524034124.db2.gz HEZCCIBDIAZNMU-QHCPKHFHSA-N 1 2 450.583 2.351 50 0 JEAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022786991 524259398 /nfs/dbraw/zinc/25/93/98/524259398.db2.gz HNWDMUKZQHMSAI-PABBZOGXSA-N 1 2 498.649 2.366 50 0 JEAALO COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2N)cc1Cl ZINC000067336112 525094505 /nfs/dbraw/zinc/09/45/05/525094505.db2.gz XGZCBXJBXPTANO-UHFFFAOYSA-N 1 2 460.947 2.275 50 0 JEAALO COc1ccc([C@@H]2[C@H](C(=O)NCC[NH+]3CCOCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020112957 525275777 /nfs/dbraw/zinc/27/57/77/525275777.db2.gz VHAOICQBZPWKJQ-DNQXCXABSA-N 1 2 483.565 2.071 50 0 JEAALO COc1cccc(CNC(=O)c2nsc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2N)c1 ZINC000033171939 526008553 /nfs/dbraw/zinc/00/85/53/526008553.db2.gz BPPVSNIIFKEIGC-UHFFFAOYSA-N 1 2 452.540 2.021 50 0 JEAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847864 526142318 /nfs/dbraw/zinc/14/23/18/526142318.db2.gz XKECXVGKRJXVCG-LJQANCHMSA-N 1 2 452.555 2.397 50 0 JEAALO Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c1)NC(=O)CCC2=O ZINC000033276535 526309675 /nfs/dbraw/zinc/30/96/75/526309675.db2.gz VOCVCLYFKFKVAC-UHFFFAOYSA-N 1 2 494.577 2.445 50 0 JEAALO O=C(NCc1ccccc1)N1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034692205 526733013 /nfs/dbraw/zinc/73/30/13/526733013.db2.gz PYSSDQVAKANDBS-XMMPIXPASA-N 1 2 484.572 2.211 50 0 JEAALO O=C(CN1CC[NH+](Cc2ccsc2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000022783358 526777876 /nfs/dbraw/zinc/77/78/76/526777876.db2.gz IRDOPMZGPNYIGO-UHFFFAOYSA-N 1 2 489.601 2.393 50 0 JEAALO Cc1sc2nc(CN3CC[NH+]([C@@H](C(=O)N4CCOCC4)c4ccccc4)CC3)[nH]c(=O)c2c1C ZINC000022788470 526891836 /nfs/dbraw/zinc/89/18/36/526891836.db2.gz QYWPRGZUVCWACH-JOCHJYFZSA-N 1 2 481.622 2.319 50 0 JEAALO O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014850895 526915134 /nfs/dbraw/zinc/91/51/34/526915134.db2.gz LGMDXMFWCVUGEF-UHFFFAOYSA-N 1 2 480.546 2.388 50 0 JEAALO O=C1CCCN1CCCN1C[C@H](OCC2CC2)C[N@H+](Cc2cccn2-c2ccccn2)CC1=O ZINC000014742150 526973388 /nfs/dbraw/zinc/97/33/88/526973388.db2.gz UHYHJULOWHNRKU-HSZRJFAPSA-N 1 2 465.598 2.324 50 0 JEAALO O=C1CCCN1CCCN1C[C@H](OCC2CC2)C[N@@H+](Cc2cccn2-c2ccccn2)CC1=O ZINC000014742150 526973391 /nfs/dbraw/zinc/97/33/91/526973391.db2.gz UHYHJULOWHNRKU-HSZRJFAPSA-N 1 2 465.598 2.324 50 0 JEAALO O=C1CCCN1CCCN1C[C@@H](OCC2CC2)C[N@H+](Cc2cccn2-c2ccccn2)CC1=O ZINC000014742149 526973496 /nfs/dbraw/zinc/97/34/96/526973496.db2.gz UHYHJULOWHNRKU-QHCPKHFHSA-N 1 2 465.598 2.324 50 0 JEAALO O=C1CCCN1CCCN1C[C@@H](OCC2CC2)C[N@@H+](Cc2cccn2-c2ccccn2)CC1=O ZINC000014742149 526973501 /nfs/dbraw/zinc/97/35/01/526973501.db2.gz UHYHJULOWHNRKU-QHCPKHFHSA-N 1 2 465.598 2.324 50 0 JEAALO Cn1cnc2c(C(=O)NCC[NH+]3CCN(c4ccccc4)CC3)nn(-c3ccc(Cl)cc3)c2c1=O ZINC000064991914 527492870 /nfs/dbraw/zinc/49/28/70/527492870.db2.gz PAGADJKKGTVZIN-UHFFFAOYSA-N 1 2 491.983 2.325 50 0 JEAALO O=C1C[C@@H]([NH+]2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000000810697 553785070 /nfs/dbraw/zinc/78/50/70/553785070.db2.gz YBYFYBVXLQYFAG-MRXNPFEDSA-N 1 2 462.291 2.140 50 0 JEAALO C[C@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008826016 554714988 /nfs/dbraw/zinc/71/49/88/554714988.db2.gz JKILFULARWTXMO-AWEZNQCLSA-N 1 2 471.564 2.072 50 0 JEAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008924188 554821412 /nfs/dbraw/zinc/82/14/12/554821412.db2.gz WRGPPFOMGYEMAG-HOYKHHGWSA-N 1 2 450.495 2.093 50 0 JEAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008924188 554821413 /nfs/dbraw/zinc/82/14/13/554821413.db2.gz WRGPPFOMGYEMAG-HOYKHHGWSA-N 1 2 450.495 2.093 50 0 JEAALO CC[N@H+](CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1 ZINC000009378790 555140463 /nfs/dbraw/zinc/14/04/63/555140463.db2.gz PYGLXLVDCVFILV-UHFFFAOYSA-N 1 2 461.584 2.363 50 0 JEAALO CC[N@@H+](CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1 ZINC000009378790 555140466 /nfs/dbraw/zinc/14/04/66/555140466.db2.gz PYGLXLVDCVFILV-UHFFFAOYSA-N 1 2 461.584 2.363 50 0 JEAALO CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCn2cc[nH+]c2)c(=O)c2cc3c(cc21)OCO3 ZINC000009410862 555177882 /nfs/dbraw/zinc/17/78/82/555177882.db2.gz YFCKTKOMIGGGIC-SFHVURJKSA-N 1 2 499.593 2.005 50 0 JEAALO CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCn2cc[nH+]c2)c(=O)c2cc3c(cc21)OCO3 ZINC000009410851 555177922 /nfs/dbraw/zinc/17/79/22/555177922.db2.gz ABFZKUNVVFZSCP-IBGZPJMESA-N 1 2 481.553 2.298 50 0 JEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1OC ZINC000009419520 555186560 /nfs/dbraw/zinc/18/65/60/555186560.db2.gz YMAWWBDMWOAORD-NHCUHLMSSA-N 1 2 496.564 2.241 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1 ZINC000009466903 555243599 /nfs/dbraw/zinc/24/35/99/555243599.db2.gz ALVUSMYTOHERQY-FQEVSTJZSA-N 1 2 458.515 2.100 50 0 JEAALO COc1ccc(C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1S(=O)(=O)NC1CC1 ZINC000009495010 555279377 /nfs/dbraw/zinc/27/93/77/555279377.db2.gz OVXRGZLFFUOEQW-UHFFFAOYSA-N 1 2 473.599 2.320 50 0 JEAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000013371963 555392664 /nfs/dbraw/zinc/39/26/64/555392664.db2.gz JMRCJWPGZRIPOZ-LPHOPBHVSA-N 1 2 459.973 2.086 50 0 JEAALO COc1cc2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)oc2cc1OC ZINC000013465588 555401826 /nfs/dbraw/zinc/40/18/26/555401826.db2.gz BYPOQWLQYDBOQU-UHFFFAOYSA-N 1 2 452.463 2.497 50 0 JEAALO O=C(Nc1nc(C[NH+]2CCCCC2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009737313 555469244 /nfs/dbraw/zinc/46/92/44/555469244.db2.gz OQXPVFISVMADDE-UHFFFAOYSA-N 1 2 450.586 2.402 50 0 JEAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009744709 555476011 /nfs/dbraw/zinc/47/60/11/555476011.db2.gz NHITZUOIJAMPHB-IBGZPJMESA-N 1 2 479.624 2.389 50 0 JEAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009744709 555476013 /nfs/dbraw/zinc/47/60/13/555476013.db2.gz NHITZUOIJAMPHB-IBGZPJMESA-N 1 2 479.624 2.389 50 0 JEAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009744718 555476192 /nfs/dbraw/zinc/47/61/92/555476192.db2.gz NHITZUOIJAMPHB-LJQANCHMSA-N 1 2 479.624 2.389 50 0 JEAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009744718 555476193 /nfs/dbraw/zinc/47/61/93/555476193.db2.gz NHITZUOIJAMPHB-LJQANCHMSA-N 1 2 479.624 2.389 50 0 JEAALO Cc1ccc(NC(=O)CCc2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)cc1Cl ZINC000019852373 555511496 /nfs/dbraw/zinc/51/14/96/555511496.db2.gz FEXIDINHHCJLJB-UHFFFAOYSA-N 1 2 450.996 2.214 50 0 JEAALO C[NH+]1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccccc2)CC1 ZINC000019852416 555511538 /nfs/dbraw/zinc/51/15/38/555511538.db2.gz BXEOAAUJMPBLDR-UHFFFAOYSA-N 1 2 468.558 2.203 50 0 JEAALO Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000013636434 555545440 /nfs/dbraw/zinc/54/54/40/555545440.db2.gz MMMIYTLLDXMPSC-JOCHJYFZSA-N 1 2 484.000 2.126 50 0 JEAALO O=C([C@H]1CC(=O)N(CCc2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019938261 555555786 /nfs/dbraw/zinc/55/57/86/555555786.db2.gz NGPQTLFFZYDJIE-FQEVSTJZSA-N 1 2 453.514 2.290 50 0 JEAALO C(C[NH+]1CCOCC1)Nc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000019947464 555563906 /nfs/dbraw/zinc/56/39/06/555563906.db2.gz XRRJQTUXSXBICA-UHFFFAOYSA-N 1 2 455.588 2.094 50 0 JEAALO Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000020046229 555616930 /nfs/dbraw/zinc/61/69/30/555616930.db2.gz WXBBTSRNAAONHV-UHFFFAOYSA-N 1 2 473.595 2.305 50 0 JEAALO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000020108807 555644052 /nfs/dbraw/zinc/64/40/52/555644052.db2.gz XHAYNEFWZWWULH-DHIUTWEWSA-N 1 2 455.530 2.201 50 0 JEAALO CC(=O)N1CCC[C@H]1C(=O)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000020119214 555655206 /nfs/dbraw/zinc/65/52/06/555655206.db2.gz JZYRKAOVEAWZRU-VZHHYNOZSA-N 1 2 478.637 2.484 50 0 JEAALO COC(=O)c1cc(N[C@H]2c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc(C(=O)OC)c1 ZINC000020213430 555707773 /nfs/dbraw/zinc/70/77/73/555707773.db2.gz DNZUFTNGLSFAJZ-OAQYLSRUSA-N 1 2 453.495 2.159 50 0 JEAALO COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCC[NH+]1CCOCC1 ZINC000020227952 555718295 /nfs/dbraw/zinc/71/82/95/555718295.db2.gz MJKFGAQOAJFCAH-XLNRJJMWSA-N 1 2 462.550 2.406 50 0 JEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000010737295 555736891 /nfs/dbraw/zinc/73/68/91/555736891.db2.gz DSAVSQUZAZMTBJ-UHFFFAOYSA-N 1 2 451.552 2.322 50 0 JEAALO COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020566873 555820761 /nfs/dbraw/zinc/82/07/61/555820761.db2.gz MHGSDVVQBUQNGG-GJZUVCINSA-N 1 2 492.532 2.214 50 0 JEAALO COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020566873 555820763 /nfs/dbraw/zinc/82/07/63/555820763.db2.gz MHGSDVVQBUQNGG-GJZUVCINSA-N 1 2 492.532 2.214 50 0 JEAALO COc1ccc([C@H](CC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)NC(C)=O)cc1 ZINC000021131727 555849822 /nfs/dbraw/zinc/84/98/22/555849822.db2.gz RPAQYANKMQNVAS-QHCPKHFHSA-N 1 2 452.555 2.482 50 0 JEAALO COc1ccc(C2(C(=O)NCCc3nnc(SCC[NH+]4CCOCC4)n3C)CCCC2)cc1 ZINC000015005934 555850571 /nfs/dbraw/zinc/85/05/71/555850571.db2.gz LBRZXELHWRDOSW-UHFFFAOYSA-N 1 2 473.643 2.419 50 0 JEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000022069651 555869933 /nfs/dbraw/zinc/86/99/33/555869933.db2.gz VBNQIWYDAXOOMI-FQEVSTJZSA-N 1 2 463.625 2.297 50 0 JEAALO CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)C1=O ZINC000012003639 555883132 /nfs/dbraw/zinc/88/31/32/555883132.db2.gz PNWZQRCOQJZHAA-UHFFFAOYSA-N 1 2 462.959 2.400 50 0 JEAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000022227459 555886260 /nfs/dbraw/zinc/88/62/60/555886260.db2.gz PCRCFCKDDIPNPS-UHFFFAOYSA-N 1 2 452.602 2.098 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1 ZINC000015266003 555891051 /nfs/dbraw/zinc/89/10/51/555891051.db2.gz IHHNZOCIAMESQP-HXUWFJFHSA-N 1 2 469.003 2.411 50 0 JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccco4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414704 555906148 /nfs/dbraw/zinc/90/61/48/555906148.db2.gz GFJWGLUHOHEBJN-NRFANRHFSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccco4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414704 555906151 /nfs/dbraw/zinc/90/61/51/555906151.db2.gz GFJWGLUHOHEBJN-NRFANRHFSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO CCOCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414785 555906218 /nfs/dbraw/zinc/90/62/18/555906218.db2.gz WGZSNETUIAGYCN-OAQYLSRUSA-N 1 2 494.552 2.133 50 0 biogenic JEAALO CCOCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414785 555906219 /nfs/dbraw/zinc/90/62/19/555906219.db2.gz WGZSNETUIAGYCN-OAQYLSRUSA-N 1 2 494.552 2.133 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)C(F)(F)F)c1)[N@H+](C)CC3)OCO2 ZINC000015415529 555907742 /nfs/dbraw/zinc/90/77/42/555907742.db2.gz QVNNCHGLXPRYBN-INIZCTEOSA-N 1 2 476.415 2.478 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)C(F)(F)F)c1)[N@@H+](C)CC3)OCO2 ZINC000015415529 555907745 /nfs/dbraw/zinc/90/77/45/555907745.db2.gz QVNNCHGLXPRYBN-INIZCTEOSA-N 1 2 476.415 2.478 50 0 biogenic JEAALO COc1ccc(-c2nnc(SCC(=O)N3CC[NH+](CCO)CC3)n2-c2ccccc2)cc1 ZINC000015671152 555927796 /nfs/dbraw/zinc/92/77/96/555927796.db2.gz LIAUVTQBZCOCBP-UHFFFAOYSA-N 1 2 453.568 2.172 50 0 JEAALO CC(C)c1ccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012163203 555931655 /nfs/dbraw/zinc/93/16/55/555931655.db2.gz ACNPWQNGZGIYFN-UHFFFAOYSA-N 1 2 460.600 2.242 50 0 JEAALO CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000022849457 555956875 /nfs/dbraw/zinc/95/68/75/555956875.db2.gz AASQJKKJIVBMNF-QFIPXVFZSA-N 1 2 485.673 2.499 50 0 JEAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F ZINC000022909153 555966781 /nfs/dbraw/zinc/96/67/81/555966781.db2.gz HHPRLOVYUGMQKC-UHFFFAOYSA-N 1 2 464.538 2.463 50 0 JEAALO CC(C)(C)NC(=O)C[NH+]1CCN(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1 ZINC000022916178 555970247 /nfs/dbraw/zinc/97/02/47/555970247.db2.gz OQBXHFFTAIJAKX-UHFFFAOYSA-N 1 2 489.020 2.413 50 0 JEAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1 ZINC000022930573 555983806 /nfs/dbraw/zinc/98/38/06/555983806.db2.gz GMTREKNEFHYNDA-FQEVSTJZSA-N 1 2 463.538 2.409 50 0 JEAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(I)c3)CC2)C1 ZINC000022932839 555985704 /nfs/dbraw/zinc/98/57/04/555985704.db2.gz WNWNLPCXJFVYDI-IAGOWNOFSA-N 1 2 498.409 2.352 50 0 JEAALO O=C([C@H]1COc2ccccc2O1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000015798877 556007028 /nfs/dbraw/zinc/00/70/28/556007028.db2.gz JAAXSHOZOWKCDQ-HSZRJFAPSA-N 1 2 471.513 2.420 50 0 JEAALO O=C(CCn1cnc2c3ccccc3[nH]c2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023125981 556014611 /nfs/dbraw/zinc/01/46/11/556014611.db2.gz QBXWEHMBJSQLRN-UHFFFAOYSA-N 1 2 459.506 2.341 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)CC2=O)cc1 ZINC000023608312 556080367 /nfs/dbraw/zinc/08/03/67/556080367.db2.gz MDUUVONPPSZTIA-HNNXBMFYSA-N 1 2 491.639 2.153 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)CC2=O)cc1 ZINC000023608312 556080371 /nfs/dbraw/zinc/08/03/71/556080371.db2.gz MDUUVONPPSZTIA-HNNXBMFYSA-N 1 2 491.639 2.153 50 0 JEAALO O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023642156 556081664 /nfs/dbraw/zinc/08/16/64/556081664.db2.gz YVSMEBXGKALLQB-IBGZPJMESA-N 1 2 463.625 2.372 50 0 JEAALO COc1ccc(N2C[C@H](C(=O)N3CC[NH+](CCOc4ccccc4)CC3)CC2=O)c(OC)c1 ZINC000023805338 556088990 /nfs/dbraw/zinc/08/89/90/556088990.db2.gz DOYUDWOGVGCXKS-LJQANCHMSA-N 1 2 453.539 2.280 50 0 JEAALO CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023846030 556091730 /nfs/dbraw/zinc/09/17/30/556091730.db2.gz MNISHPOOTGBWDB-UHFFFAOYSA-N 1 2 487.578 2.021 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1OC ZINC000023847079 556092515 /nfs/dbraw/zinc/09/25/15/556092515.db2.gz ONIQCCYMVLBAFN-LJQANCHMSA-N 1 2 481.549 2.172 50 0 JEAALO O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000023873366 556097224 /nfs/dbraw/zinc/09/72/24/556097224.db2.gz PANQBRVGPWWDGD-IBGZPJMESA-N 1 2 473.551 2.153 50 0 JEAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1 ZINC000023909390 556100992 /nfs/dbraw/zinc/10/09/92/556100992.db2.gz BHGXCVAWUKBTLI-UHFFFAOYSA-N 1 2 495.609 2.216 50 0 JEAALO O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023909373 556101022 /nfs/dbraw/zinc/10/10/22/556101022.db2.gz VRAVRYCIBPFWOJ-UHFFFAOYSA-N 1 2 472.958 2.481 50 0 JEAALO Cc1cccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000023935035 556101751 /nfs/dbraw/zinc/10/17/51/556101751.db2.gz NKHWNYRDFYHAIR-UHFFFAOYSA-N 1 2 466.567 2.444 50 0 JEAALO O=C(NC[C@@H](c1ccccc1)[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012931707 556148205 /nfs/dbraw/zinc/14/82/05/556148205.db2.gz XHHZMIWTOGRAPW-QHCPKHFHSA-N 1 2 475.586 2.416 50 0 JEAALO COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974686 556193374 /nfs/dbraw/zinc/19/33/74/556193374.db2.gz VQOVFWLXATVNAU-UHFFFAOYSA-N 1 2 490.560 2.224 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(F)cc3)CC2)cc1OC ZINC000013008318 556199849 /nfs/dbraw/zinc/19/98/49/556199849.db2.gz DPTPZNORFGIPNV-UHFFFAOYSA-N 1 2 498.540 2.483 50 0 JEAALO COc1ccc(C(NCCc2c[nH]c[nH+]2)=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000025180498 556203013 /nfs/dbraw/zinc/20/30/13/556203013.db2.gz LTRAKZJVWXAWFG-QZQOTICOSA-N 1 2 461.478 2.253 50 0 JEAALO COc1ccc(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000025183023 556203624 /nfs/dbraw/zinc/20/36/24/556203624.db2.gz BTQHUNZPTSYWAQ-UHFFFAOYSA-N 1 2 456.524 2.213 50 0 JEAALO CCCCn1c(N)c(N(CCC(C)C)C(=O)C[NH+]2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O ZINC000013032074 556230228 /nfs/dbraw/zinc/23/02/28/556230228.db2.gz REEIJYJBZICZTQ-UHFFFAOYSA-N 1 2 470.618 2.120 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)NC)cc3)c2)CC1 ZINC000013063383 556259816 /nfs/dbraw/zinc/25/98/16/556259816.db2.gz WJOBPSOQORUAJY-UHFFFAOYSA-N 1 2 464.975 2.278 50 0 JEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000017832047 556268078 /nfs/dbraw/zinc/26/80/78/556268078.db2.gz MODXVILWUBGVSY-DHIUTWEWSA-N 1 2 496.564 2.241 50 0 JEAALO CCCn1c2nc(-c3cc(Br)ccc3F)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000013109847 556309989 /nfs/dbraw/zinc/30/99/89/556309989.db2.gz WZNIDMFOXKUBJA-UHFFFAOYSA-N 1 2 480.338 2.197 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccccc1 ZINC000028943389 556344420 /nfs/dbraw/zinc/34/44/20/556344420.db2.gz FWJVLBCKYZKVKU-FQEVSTJZSA-N 1 2 467.530 2.441 50 0 JEAALO CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2CC[NH+](Cc3ccsc3)CC2)CC1 ZINC000029157180 556348527 /nfs/dbraw/zinc/34/85/27/556348527.db2.gz MSQUCHHUZOBJGZ-UHFFFAOYSA-N 1 2 469.655 2.211 50 0 JEAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1 ZINC000013129960 556354786 /nfs/dbraw/zinc/35/47/86/556354786.db2.gz MVRRDMCZKSQSGT-OFNKIYASSA-N 1 2 488.606 2.219 50 0 JEAALO 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C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)c2)CC1 ZINC000035269313 569679234 /nfs/dbraw/zinc/67/92/34/569679234.db2.gz URGGXZDQKVLSBT-UHFFFAOYSA-N 1 2 484.622 2.179 50 0 JEAALO O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067602192 569688691 /nfs/dbraw/zinc/68/86/91/569688691.db2.gz JVHGEGVUAOTQKU-UHFFFAOYSA-N 1 2 454.434 2.072 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067689596 569689777 /nfs/dbraw/zinc/68/97/77/569689777.db2.gz NBSSXUVQRXOTFG-XMMPIXPASA-N 1 2 494.548 2.023 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067689596 569689778 /nfs/dbraw/zinc/68/97/78/569689778.db2.gz NBSSXUVQRXOTFG-XMMPIXPASA-N 1 2 494.548 2.023 50 0 JEAALO CN(CC(=O)Nc1cccc2ccccc21)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000035414139 569692144 /nfs/dbraw/zinc/69/21/44/569692144.db2.gz CXWXHHUYMWLDCE-UHFFFAOYSA-N 1 2 480.590 2.487 50 0 JEAALO 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CCOC(=O)[C@@H]([NH3+])Cc1cc(I)c(O)c(I)c1 ZINC000071782800 569698155 /nfs/dbraw/zinc/69/81/55/569698155.db2.gz SQXBQMHYZIZTER-VIFPVBQESA-N 1 2 461.037 2.034 50 0 JEAALO Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(N5CCOCC5)nc[nH+]4)CC3)s2)cs1 ZINC000072116084 569699695 /nfs/dbraw/zinc/69/96/95/569699695.db2.gz PSVCTQRQSUCVAL-UHFFFAOYSA-N 1 2 492.652 2.318 50 0 JEAALO Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(N5CCOCC5)[nH+]cn4)CC3)s2)cs1 ZINC000072116084 569699696 /nfs/dbraw/zinc/69/96/96/569699696.db2.gz PSVCTQRQSUCVAL-UHFFFAOYSA-N 1 2 492.652 2.318 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)CC1 ZINC000035535737 569702095 /nfs/dbraw/zinc/70/20/95/569702095.db2.gz HWPQTVNTFYSLHP-UHFFFAOYSA-N 1 2 487.401 2.105 50 0 JEAALO Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035681174 569706627 /nfs/dbraw/zinc/70/66/27/569706627.db2.gz FYKPFAHJJCPBSH-KPKJPENVSA-N 1 2 458.609 2.458 50 0 JEAALO C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401236 569723209 /nfs/dbraw/zinc/72/32/09/569723209.db2.gz PSURDJLRALXSSP-IBGZPJMESA-N 1 2 455.603 2.159 50 0 JEAALO O=C(c1ccc(F)cc1)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926270 569729615 /nfs/dbraw/zinc/72/96/15/569729615.db2.gz LKXXJXWJTMZJEP-UHFFFAOYSA-N 1 2 494.546 2.333 50 0 JEAALO O=c1cc(CN2CCN(c3ccccc3Cl)CC2)nc(N2CC[NH+](Cc3ccncc3)CC2)[nH]1 ZINC000035926931 569730121 /nfs/dbraw/zinc/73/01/21/569730121.db2.gz JRNUGGXZAHHRQI-UHFFFAOYSA-N 1 2 480.016 2.463 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@H]1c1cc(OC)ccc1OC ZINC000035991184 569744324 /nfs/dbraw/zinc/74/43/24/569744324.db2.gz MYZZSJWPNQDWSK-QFIPXVFZSA-N 1 2 489.569 2.492 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@H]1c1ccccc1OC ZINC000035991066 569744381 /nfs/dbraw/zinc/74/43/81/569744381.db2.gz HXAYARZOIUUCOS-NRFANRHFSA-N 1 2 459.543 2.484 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1OC ZINC000035991913 569744668 /nfs/dbraw/zinc/74/46/68/569744668.db2.gz QXAKXJAKKUCMMO-QFIPXVFZSA-N 1 2 472.586 2.399 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1OC ZINC000035991913 569744669 /nfs/dbraw/zinc/74/46/69/569744669.db2.gz QXAKXJAKKUCMMO-QFIPXVFZSA-N 1 2 472.586 2.399 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000035992909 569745216 /nfs/dbraw/zinc/74/52/16/569745216.db2.gz CFKUTQAWMUFAEI-NRFANRHFSA-N 1 2 475.565 2.465 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000035992909 569745218 /nfs/dbraw/zinc/74/52/18/569745218.db2.gz CFKUTQAWMUFAEI-NRFANRHFSA-N 1 2 475.565 2.465 50 0 JEAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000100253327 569756398 /nfs/dbraw/zinc/75/63/98/569756398.db2.gz OIADLBBNMWHXHK-QDMVCWPOSA-N 1 2 481.936 2.243 50 0 JEAALO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000100253327 569756399 /nfs/dbraw/zinc/75/63/99/569756399.db2.gz OIADLBBNMWHXHK-QDMVCWPOSA-N 1 2 481.936 2.243 50 0 JEAALO COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc2c(c1)[nH+]c(CN1CCOCC1)n2CCO ZINC000036360933 569772711 /nfs/dbraw/zinc/77/27/11/569772711.db2.gz UXBVRTXBNNJBRL-HSZRJFAPSA-N 1 2 468.510 2.159 50 0 JEAALO CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036393163 569774675 /nfs/dbraw/zinc/77/46/75/569774675.db2.gz LLHDQTAIJKBXIO-UHFFFAOYSA-N 1 2 451.976 2.427 50 0 JEAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(NS(C)(=O)=O)c3)CC2)c(OC)c1 ZINC000036709269 569780369 /nfs/dbraw/zinc/78/03/69/569780369.db2.gz ZGELKBSZKIIXKA-UHFFFAOYSA-N 1 2 490.582 2.365 50 0 JEAALO O=C(CCn1cc[nH+]c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000039975613 569812694 /nfs/dbraw/zinc/81/26/94/569812694.db2.gz IKOPXEPCJGEWQH-UHFFFAOYSA-N 1 2 450.870 2.479 50 0 JEAALO C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000040122965 569816947 /nfs/dbraw/zinc/81/69/47/569816947.db2.gz QEXVTRZPRGYXDX-CQSZACIVSA-N 1 2 478.475 2.032 50 0 JEAALO C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[NH+]1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000040122965 569816948 /nfs/dbraw/zinc/81/69/48/569816948.db2.gz QEXVTRZPRGYXDX-CQSZACIVSA-N 1 2 478.475 2.032 50 0 JEAALO C[C@@H]1CN(C(=O)C2CC[NH+](CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)CC2)C[C@H](C)O1 ZINC000106184936 569853922 /nfs/dbraw/zinc/85/39/22/569853922.db2.gz QUELFUTYDNFQMT-ZMPRRUGASA-N 1 2 482.503 2.301 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230137684 570045552 /nfs/dbraw/zinc/04/55/52/570045552.db2.gz VPHXXWRLENFMPY-DHLKQENFSA-N 1 2 480.609 2.020 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230137814 570045713 /nfs/dbraw/zinc/04/57/13/570045713.db2.gz HOWNXBCTQMAEKK-NOZRDPDXSA-N 1 2 468.573 2.150 50 0 JEAALO O=C(NCCN1CCOCC1)c1cc(NCC[NH+]2CCOCC2)c2c(Cl)ccc(Cl)c2n1 ZINC000252488929 570081876 /nfs/dbraw/zinc/08/18/76/570081876.db2.gz JBZTWUXUNHTOGC-UHFFFAOYSA-N 1 2 482.412 2.348 50 0 JEAALO COc1ccc([C@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585487 570171083 /nfs/dbraw/zinc/17/10/83/570171083.db2.gz JFKIMICFLOFHNV-INIZCTEOSA-N 1 2 457.483 2.284 50 0 biogenic JEAALO COc1ccc([C@H](CC(=O)NCCc2c[nH]c[nH+]2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585487 570171084 /nfs/dbraw/zinc/17/10/84/570171084.db2.gz JFKIMICFLOFHNV-INIZCTEOSA-N 1 2 457.483 2.284 50 0 biogenic JEAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)CC1 ZINC000408521594 570185709 /nfs/dbraw/zinc/18/57/09/570185709.db2.gz ZXTOCFDELURKHU-NRFANRHFSA-N 1 2 457.596 2.357 50 0 JEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000009919457 195023447 /nfs/dbraw/zinc/02/34/47/195023447.db2.gz QXRYVMVBMFVDBN-UHFFFAOYSA-N 1 2 469.567 2.123 50 0 JEAALO O=C(C[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccccc1 ZINC000012614718 195054765 /nfs/dbraw/zinc/05/47/65/195054765.db2.gz USKPOQQGFXCNTJ-UHFFFAOYSA-N 1 2 470.595 2.304 50 0 JEAALO CN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012650436 195075672 /nfs/dbraw/zinc/07/56/72/195075672.db2.gz SEWVZSGRBVWCMR-UHFFFAOYSA-N 1 2 465.959 2.034 50 0 JEAALO O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1CC[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000012628623 195060887 /nfs/dbraw/zinc/06/08/87/195060887.db2.gz JQXKYGXKDSGIIH-OAQYLSRUSA-N 1 2 470.570 2.484 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 ZINC000012687877 195086585 /nfs/dbraw/zinc/08/65/85/195086585.db2.gz IGKYEMUGTYRSFA-UHFFFAOYSA-N 1 2 473.595 2.317 50 0 JEAALO O=C(NC[C@H](c1cccs1)[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000012752100 195106332 /nfs/dbraw/zinc/10/63/32/195106332.db2.gz UISACBNBHCMZER-YLJYHZDGSA-N 1 2 481.615 2.478 50 0 JEAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)[C@H]1Cc2cc(Cl)ccc2O1 ZINC000012793024 195133608 /nfs/dbraw/zinc/13/36/08/195133608.db2.gz LRELFZKZFAEMRE-OAQYLSRUSA-N 1 2 479.986 2.283 50 0 JEAALO O=C(C[NH+]1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1 ZINC000012818383 195147993 /nfs/dbraw/zinc/14/79/93/195147993.db2.gz ZWIVXLQHGAEIGW-JOCHJYFZSA-N 1 2 488.585 2.198 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 ZINC000012850639 195154488 /nfs/dbraw/zinc/15/44/88/195154488.db2.gz VIISGNRUMCAZIO-RDTXWAMCSA-N 1 2 467.448 2.334 50 0 JEAALO C[N@H+](CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccc(Cl)nc1 ZINC000012867865 195162256 /nfs/dbraw/zinc/16/22/56/195162256.db2.gz WGUCZTOTICBXSZ-UHFFFAOYSA-N 1 2 473.382 2.480 50 0 JEAALO C[N@@H+](CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccc(Cl)nc1 ZINC000012867865 195162258 /nfs/dbraw/zinc/16/22/58/195162258.db2.gz WGUCZTOTICBXSZ-UHFFFAOYSA-N 1 2 473.382 2.480 50 0 JEAALO O=S(=O)(c1cccc2cccnc21)N1CCN(CCOc2cccc(C[NH+]3CCOCC3)c2)CC1 ZINC000020782561 195224878 /nfs/dbraw/zinc/22/48/78/195224878.db2.gz ACPKARLCOIVUHJ-UHFFFAOYSA-N 1 2 496.633 2.452 50 0 JEAALO O=c1ccc(-c2ccc(S(=O)(=O)N(CCC[NH+]3CCOCC3)Cc3ccco3)s2)n[nH]1 ZINC000020984854 195260328 /nfs/dbraw/zinc/26/03/28/195260328.db2.gz BMBYJIDVTLGZOS-UHFFFAOYSA-N 1 2 464.569 2.005 50 0 JEAALO O=C([C@@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021028050 195269148 /nfs/dbraw/zinc/26/91/48/195269148.db2.gz YHLVEBSQABNDJZ-QGZVFWFLSA-N 1 2 455.588 2.015 50 0 JEAALO COc1ccc(C(=O)C2CC[NH+](CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1 ZINC000096283562 130029279 /nfs/dbraw/zinc/02/92/79/130029279.db2.gz DYGBNAYFDZEYBA-UHFFFAOYSA-N 1 2 494.592 2.185 50 0 in-vitro JEAALO CC(C)NS(=O)(=O)c1cc(NCc2cnn(C)c2)cc(C(=O)NCc2cn3ccccc3[nH+]2)c1 ZINC000014731991 519732787 /nfs/dbraw/zinc/73/27/87/519732787.db2.gz BTFOXHDEJDCEPT-UHFFFAOYSA-N 1 2 481.582 2.297 50 0 JEAALO CC(C)COC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000036204900 519755859 /nfs/dbraw/zinc/75/58/59/519755859.db2.gz KSROGYSEBQUUFI-OALUTQOASA-N 1 2 492.686 2.277 50 0 JEAALO CCOC(=O)c1c(NC(=O)CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@@H](C)C2 ZINC000022807546 521409133 /nfs/dbraw/zinc/40/91/33/521409133.db2.gz RCZIORPBSFVUFR-HZPDHXFCSA-N 1 2 476.643 2.273 50 0 JEAALO CNC(=O)c1cn(CCC(C)C)cc(C(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)c1=O ZINC000020454933 521925355 /nfs/dbraw/zinc/92/53/55/521925355.db2.gz LZIWJXLMNHBPBG-UHFFFAOYSA-N 1 2 454.571 2.221 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CCN(C/C=C/c1ccco1)CC2 ZINC000012245443 522014695 /nfs/dbraw/zinc/01/46/95/522014695.db2.gz ZPXJRCLQKKYDJH-GORDUTHDSA-N 1 2 451.527 2.038 50 0 JEAALO COCC(=O)Nc1cc2nc(-c3ccncc3)n(C)c2c(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000014968856 522783515 /nfs/dbraw/zinc/78/35/15/522783515.db2.gz JUNPWGPWVSMICM-UHFFFAOYSA-N 1 2 480.569 2.061 50 0 JEAALO CN(CCc1noc(-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)n1)C(=O)c1ccc(F)cc1 ZINC000033273527 522996565 /nfs/dbraw/zinc/99/65/65/522996565.db2.gz AUPXSFXAWKWVLZ-UHFFFAOYSA-N 1 2 481.528 2.252 50 0 JEAALO COC(=O)CC[N@@H+]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1 ZINC000014746599 523086586 /nfs/dbraw/zinc/08/65/86/523086586.db2.gz NUTUBVYPBNSWLQ-UHFFFAOYSA-N 1 2 459.550 2.446 50 0 JEAALO COC(=O)CC[N@H+]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1 ZINC000014746599 523086591 /nfs/dbraw/zinc/08/65/91/523086591.db2.gz NUTUBVYPBNSWLQ-UHFFFAOYSA-N 1 2 459.550 2.446 50 0 JEAALO COc1ccc(-c2cc3nc(C)c(CCC(=O)NCC[NH+]4CCOCC4)c(C)n3n2)c(OC)c1 ZINC000020282710 523123020 /nfs/dbraw/zinc/12/30/20/523123020.db2.gz ARZGAVQGBZRSPG-UHFFFAOYSA-N 1 2 467.570 2.411 50 0 JEAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C ZINC000036206819 523776657 /nfs/dbraw/zinc/77/66/57/523776657.db2.gz XSOXOAMAGZCOTO-MRXNPFEDSA-N 1 2 469.604 2.340 50 0 JEAALO COCC[N@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C ZINC000036206819 523776664 /nfs/dbraw/zinc/77/66/64/523776664.db2.gz XSOXOAMAGZCOTO-MRXNPFEDSA-N 1 2 469.604 2.340 50 0 JEAALO COCCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3ncccc3C)CC2)(c2ccccc2Cl)C1=O ZINC000014880604 523799990 /nfs/dbraw/zinc/79/99/90/523799990.db2.gz IMUDCGKHBQGDFE-AREMUKBSSA-N 1 2 499.011 2.421 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](C/C=C/c1ccco1)CC2 ZINC000014956734 523946929 /nfs/dbraw/zinc/94/69/29/523946929.db2.gz LFQOWGWJLFXCAM-ZEZYUPADSA-N 1 2 469.538 2.189 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](C/C=C/c1ccco1)CC2 ZINC000014956734 523946935 /nfs/dbraw/zinc/94/69/35/523946935.db2.gz LFQOWGWJLFXCAM-ZEZYUPADSA-N 1 2 469.538 2.189 50 0 JEAALO CN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)ccc1N1CC[NH2+]CC1 ZINC000033121104 524020020 /nfs/dbraw/zinc/02/00/20/524020020.db2.gz JOIMEOUTXHVWJQ-UHFFFAOYSA-N 1 2 473.418 2.423 50 0 JEAALO CN1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2C(C)(C)C1=O ZINC000020487344 524032936 /nfs/dbraw/zinc/03/29/36/524032936.db2.gz VMUCSVXSWLUSDX-UHFFFAOYSA-N 1 2 460.575 2.180 50 0 JEAALO Cc1cc(I)ccc1NC(=O)C[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014856304 525011271 /nfs/dbraw/zinc/01/12/71/525011271.db2.gz VNSCCVRWWVCYMH-UHFFFAOYSA-N 1 2 491.337 2.037 50 0 JEAALO Cc1ccc(NC(=O)c2nnc(COCC(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc1 ZINC000033256914 525261713 /nfs/dbraw/zinc/26/17/13/525261713.db2.gz FIVBXODEARPHDZ-UHFFFAOYSA-N 1 2 452.540 2.359 50 0 JEAALO CS(=O)(=O)c1cnc2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nn2c1N ZINC000020386582 525281702 /nfs/dbraw/zinc/28/17/02/525281702.db2.gz TVKHEKQOEQNUBB-UHFFFAOYSA-N 1 2 463.567 2.022 50 0 JEAALO Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(N3CC[NH+](C)CC3)cc1O2 ZINC000064986759 526171721 /nfs/dbraw/zinc/17/17/21/526171721.db2.gz YBAABFGUHTUYKK-UHFFFAOYSA-N 1 2 472.567 2.126 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ncnc3onc(-c4cccc(F)c4)c32)CC1 ZINC000033085040 526316703 /nfs/dbraw/zinc/31/67/03/526316703.db2.gz BTXMUWXTEKEXHN-UHFFFAOYSA-N 1 2 454.506 2.089 50 0 JEAALO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033496892 526596997 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CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1OC ZINC000104937988 569847483 /nfs/dbraw/zinc/84/74/83/569847483.db2.gz RCMRKKIADRLLGR-KSFYIVLOSA-N 1 2 489.569 2.492 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000104922366 569847584 /nfs/dbraw/zinc/84/75/84/569847584.db2.gz OCCGTHSSZLNUSS-AOYPEHQESA-N 1 2 464.610 2.320 50 0 JEAALO NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)o2)cc1 ZINC000049448410 569847889 /nfs/dbraw/zinc/84/78/89/569847889.db2.gz DMQLNBHPLDRBST-UHFFFAOYSA-N 1 2 458.525 2.109 50 0 JEAALO COc1cc(OC)cc([C@H]2[C@@H](S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)CON2C)c1 ZINC000105024652 569851449 /nfs/dbraw/zinc/85/14/49/569851449.db2.gz VSAKWYBCFDRHBV-GOTSBHOMSA-N 1 2 461.584 2.138 50 0 JEAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000169294244 569868158 /nfs/dbraw/zinc/86/81/58/569868158.db2.gz ZNGRROXWWVADQO-VUHPKUFZSA-N 1 2 454.662 2.439 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678065 569869109 /nfs/dbraw/zinc/86/91/09/569869109.db2.gz AUXJZVHWTDSDFD-DNQXCXABSA-N 1 2 460.546 2.193 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678065 569869110 /nfs/dbraw/zinc/86/91/10/569869110.db2.gz AUXJZVHWTDSDFD-DNQXCXABSA-N 1 2 460.546 2.193 50 0 JEAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000245285905 570062618 /nfs/dbraw/zinc/06/26/18/570062618.db2.gz ZNGRROXWWVADQO-VXIBKDFQSA-N 1 2 454.662 2.439 50 0 JEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444018 570080585 /nfs/dbraw/zinc/08/05/85/570080585.db2.gz QVMOZOVNDKPIEB-UQBPGWFLSA-N 1 2 464.522 2.483 50 0 JEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444018 570080586 /nfs/dbraw/zinc/08/05/86/570080586.db2.gz QVMOZOVNDKPIEB-UQBPGWFLSA-N 1 2 464.522 2.483 50 0 JEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC(C)(C)c3ccccc3)cc2)CC1 ZINC000408520989 570185700 /nfs/dbraw/zinc/18/57/00/570185700.db2.gz DTGCFLJWFZEUNY-OAQYLSRUSA-N 1 2 459.612 2.429 50 0 JEAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[N@H+](C)C2 ZINC000003006918 194202383 /nfs/dbraw/zinc/20/23/83/194202383.db2.gz LBAULEARMSNHGS-UHFFFAOYSA-N 1 2 493.607 2.186 50 0 JEAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[N@@H+](C)C2 ZINC000003006918 194202386 /nfs/dbraw/zinc/20/23/86/194202386.db2.gz LBAULEARMSNHGS-UHFFFAOYSA-N 1 2 493.607 2.186 50 0 JEAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CC[NH+](Cc4ccncc4)CC3)c12 ZINC000012639824 195070007 /nfs/dbraw/zinc/07/00/07/195070007.db2.gz ZVVOXDNZAOMEEQ-FQEVSTJZSA-N 1 2 494.621 2.330 50 0 JEAALO CCN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012650766 195075893 /nfs/dbraw/zinc/07/58/93/195075893.db2.gz IACQJPAUORWZME-UHFFFAOYSA-N 1 2 479.986 2.424 50 0 JEAALO O=C(c1ccc(-n2cc[nH+]c2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012732284 195099058 /nfs/dbraw/zinc/09/90/58/195099058.db2.gz PXNRJDMMSLPUIT-UHFFFAOYSA-N 1 2 468.535 2.180 50 0 JEAALO Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(F)cc4)n3CC[NH+]3CCOCC3)sc2n1 ZINC000012767273 195114793 /nfs/dbraw/zinc/11/47/93/195114793.db2.gz RRTCNCFONAABOH-UHFFFAOYSA-N 1 2 487.586 2.482 50 0 JEAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)[C@@H]1Cc2cc(Cl)ccc2O1 ZINC000012793028 195133586 /nfs/dbraw/zinc/13/35/86/195133586.db2.gz LRELFZKZFAEMRE-NRFANRHFSA-N 1 2 479.986 2.283 50 0 JEAALO O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012872219 195164217 /nfs/dbraw/zinc/16/42/17/195164217.db2.gz INIUYAMZQXBVPN-UHFFFAOYSA-N 1 2 482.606 2.020 50 0 JEAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012893815 195174351 /nfs/dbraw/zinc/17/43/51/195174351.db2.gz PFXBFDVKAUYKIN-QFIPXVFZSA-N 1 2 482.606 2.037 50 0 JEAALO Cn1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020616661 195188448 /nfs/dbraw/zinc/18/84/48/195188448.db2.gz WMACPYHWRXYVLJ-UHFFFAOYSA-N 1 2 486.620 2.336 50 0 JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000020758634 195216930 /nfs/dbraw/zinc/21/69/30/195216930.db2.gz LQEKCVPFFAGVJZ-LJQANCHMSA-N 1 2 450.499 2.115 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758634 195216932 /nfs/dbraw/zinc/21/69/32/195216932.db2.gz LQEKCVPFFAGVJZ-LJQANCHMSA-N 1 2 450.499 2.115 50 0 biogenic JEAALO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000020766063 195221425 /nfs/dbraw/zinc/22/14/25/195221425.db2.gz SXIHJZHVIAJNLS-NRFANRHFSA-N 1 2 482.002 2.207 50 0 JEAALO Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020921699 195248060 /nfs/dbraw/zinc/24/80/60/195248060.db2.gz CBPGBZDPQBCKTH-UHFFFAOYSA-N 1 2 450.561 2.394 50 0 JEAALO CC(C)NC(=O)C[NH+]1CCN(c2nc(Cc3ccc(Cl)cc3Cl)nc3c2nnn3C)CC1 ZINC000020867864 195234784 /nfs/dbraw/zinc/23/47/84/195234784.db2.gz IQFYEZCMQATDLE-UHFFFAOYSA-N 1 2 477.400 2.303 50 0 JEAALO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C1)nnc2C ZINC000020938720 195254280 /nfs/dbraw/zinc/25/42/80/195254280.db2.gz BQYPKGCRRBVXDT-NRFANRHFSA-N 1 2 477.613 2.406 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc[nH+]3)CC1)CCS2 ZINC000021094221 195275351 /nfs/dbraw/zinc/27/53/51/195275351.db2.gz XUNIYARGTGWSMD-UHFFFAOYSA-N 1 2 489.667 2.373 50 0 JEAALO COc1cn(CC(=O)Nc2cc(C)on2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000021114502 195278357 /nfs/dbraw/zinc/27/83/57/195278357.db2.gz LSVKGPFLDXGONZ-UHFFFAOYSA-N 1 2 455.490 2.253 50 0 JEAALO Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c(C)n1C ZINC000021155850 195284653 /nfs/dbraw/zinc/28/46/53/195284653.db2.gz FNLKIMQGXUMJBV-UHFFFAOYSA-N 1 2 459.616 2.420 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(OC)c1OC ZINC000021409295 195300997 /nfs/dbraw/zinc/30/09/97/195300997.db2.gz YMTGFQFOKYVYIZ-UHFFFAOYSA-N 1 2 477.508 2.455 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057478305 195343616 /nfs/dbraw/zinc/34/36/16/195343616.db2.gz MHMAXPXWIIRQTG-QFIPXVFZSA-N 1 2 454.502 2.438 50 0 JEAALO O=C(NCCNS(=O)(=O)Cc1ccccc1)C1CCN(c2ccc3cccc(O)c3[nH+]2)CC1 ZINC000058003232 195361701 /nfs/dbraw/zinc/36/17/01/195361701.db2.gz ISBGNAKVJKHVGU-UHFFFAOYSA-N 1 2 468.579 2.393 50 0 JEAALO CC(=O)N1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2C[C@H]1C ZINC000058034167 195363410 /nfs/dbraw/zinc/36/34/10/195363410.db2.gz BXLSBVZIDQGMKJ-QGZVFWFLSA-N 1 2 460.575 2.224 50 0 JEAALO O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCC[NH+]1CCN(c2ccccc2)CC1 ZINC000058084148 195364221 /nfs/dbraw/zinc/36/42/21/195364221.db2.gz CLRREDTWEIHJCR-NRFANRHFSA-N 1 2 476.606 2.073 50 0 JEAALO CCCC(=O)OC[C@@H](O)C[N@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036206684 519880641 /nfs/dbraw/zinc/88/06/41/519880641.db2.gz IPYMYROZLRRWPW-HNNXBMFYSA-N 1 2 483.587 2.012 50 0 JEAALO CCCC(=O)OC[C@@H](O)C[N@@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036206684 519880643 /nfs/dbraw/zinc/88/06/43/519880643.db2.gz IPYMYROZLRRWPW-HNNXBMFYSA-N 1 2 483.587 2.012 50 0 JEAALO CCOc1ccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NC[C@H]3CCCO3)co2)cc1 ZINC000036061510 520964796 /nfs/dbraw/zinc/96/47/96/520964796.db2.gz LRFCNTZTKFUJPA-JOCHJYFZSA-N 1 2 472.586 2.317 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@H+](CCOC)C[C@@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206629 521618618 /nfs/dbraw/zinc/61/86/18/521618618.db2.gz VCJFSXGCIXCPGS-CQSZACIVSA-N 1 2 455.577 2.094 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@@H+](CCOC)C[C@@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206629 521618622 /nfs/dbraw/zinc/61/86/22/521618622.db2.gz VCJFSXGCIXCPGS-CQSZACIVSA-N 1 2 455.577 2.094 50 0 JEAALO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000025426797 521983586 /nfs/dbraw/zinc/98/35/86/521983586.db2.gz FBVQYPVUKNJYTG-UHFFFAOYSA-N 1 2 465.959 2.277 50 0 JEAALO C[NH+](C)[C@H](CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)Cc1ccccc1 ZINC000048326155 522089937 /nfs/dbraw/zinc/08/99/37/522089937.db2.gz BJKOIMXLOQLZHN-HNNXBMFYSA-N 1 2 475.430 2.304 50 0 JEAALO COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000012469456 522097405 /nfs/dbraw/zinc/09/74/05/522097405.db2.gz CPLJTBGPWGEXSB-NRFANRHFSA-N 1 2 496.589 2.136 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000014966269 523946576 /nfs/dbraw/zinc/94/65/76/523946576.db2.gz HVJNDOIKCBEBER-HXUWFJFHSA-N 1 2 489.519 2.361 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000014966269 523946580 /nfs/dbraw/zinc/94/65/80/523946580.db2.gz HVJNDOIKCBEBER-HXUWFJFHSA-N 1 2 489.519 2.361 50 0 JEAALO 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ZINC000020566852 555820513 /nfs/dbraw/zinc/82/05/13/555820513.db2.gz SSAUVAYJHIVPOA-UHFFFAOYSA-N 1 2 453.539 2.135 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)[N@H+](Cc3cccc(F)c3)C2)nn1 ZINC000011787197 555820949 /nfs/dbraw/zinc/82/09/49/555820949.db2.gz WSRRRMHHLAVITB-VWNXMTODSA-N 1 2 492.555 2.368 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)[N@@H+](Cc3cccc(F)c3)C2)nn1 ZINC000011787197 555820953 /nfs/dbraw/zinc/82/09/53/555820953.db2.gz WSRRRMHHLAVITB-VWNXMTODSA-N 1 2 492.555 2.368 50 0 JEAALO COc1ccc([C@@H](CC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)NC(C)=O)cc1 ZINC000021131724 555849872 /nfs/dbraw/zinc/84/98/72/555849872.db2.gz RPAQYANKMQNVAS-HSZRJFAPSA-N 1 2 452.555 2.482 50 0 JEAALO COC(=O)C[C@H]([NH2+]C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1)C(=O)OC ZINC000015005735 555850167 /nfs/dbraw/zinc/85/01/67/555850167.db2.gz RBMBFTNAGKIKMG-QFIPXVFZSA-N 1 2 471.529 2.419 50 0 JEAALO C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000021521343 555850957 /nfs/dbraw/zinc/85/09/57/555850957.db2.gz PSJVLTFRPHOWBW-ZDUSSCGKSA-N 1 2 473.382 2.208 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)[N@H+](Cc3ccccc3F)C2)nn1 ZINC000011882496 555851284 /nfs/dbraw/zinc/85/12/84/555851284.db2.gz BSSKLCZVCXRTGR-QPPBQGQZSA-N 1 2 492.555 2.368 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4)CC3)[N@@H+](Cc3ccccc3F)C2)nn1 ZINC000011882496 555851285 /nfs/dbraw/zinc/85/12/85/555851285.db2.gz BSSKLCZVCXRTGR-QPPBQGQZSA-N 1 2 492.555 2.368 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@H+](Cc3cccc(C)n3)C2)nn1 ZINC000011911122 555858654 /nfs/dbraw/zinc/85/86/54/555858654.db2.gz FHLKMXZJBWHHPQ-IRLDBZIGSA-N 1 2 466.517 2.082 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@@H+](Cc3cccc(C)n3)C2)nn1 ZINC000011911122 555858660 /nfs/dbraw/zinc/85/86/60/555858660.db2.gz FHLKMXZJBWHHPQ-IRLDBZIGSA-N 1 2 466.517 2.082 50 0 JEAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N4CCC(c5ccccc5)=N4)CC3)[nH]c(=O)c2c1C ZINC000022247882 555898138 /nfs/dbraw/zinc/89/81/38/555898138.db2.gz SCBRBBMINGUZNH-UHFFFAOYSA-N 1 2 464.595 2.356 50 0 JEAALO COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2c[nH+]c3ccccn23)(c2ccccc2OC)C1=O ZINC000012097445 555904791 /nfs/dbraw/zinc/90/47/91/555904791.db2.gz MUXVWFQXGILXMQ-VWLOTQADSA-N 1 2 464.522 2.035 50 0 JEAALO COc1cccc(N2C[C@@H](NC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)c1 ZINC000022664459 555941419 /nfs/dbraw/zinc/94/14/19/555941419.db2.gz LMKRUFIRSIGJJW-SFHVURJKSA-N 1 2 452.511 2.057 50 0 JEAALO C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c1 ZINC000012224294 555944359 /nfs/dbraw/zinc/94/43/59/555944359.db2.gz XOWWUMNLSOPVHF-SFHVURJKSA-N 1 2 458.584 2.411 50 0 JEAALO CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851409 555957612 /nfs/dbraw/zinc/95/76/12/555957612.db2.gz HBHYRXDNAPUHQF-HXUWFJFHSA-N 1 2 456.518 2.060 50 0 JEAALO COc1ccc(C[NH+]2CCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1OC ZINC000022926757 555977803 /nfs/dbraw/zinc/97/78/03/555977803.db2.gz HSLCZTUWJDWKLT-UHFFFAOYSA-N 1 2 456.562 2.309 50 0 JEAALO COc1ccc(CN2CC[NH+](CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1OC ZINC000022926757 555977807 /nfs/dbraw/zinc/97/78/07/555977807.db2.gz HSLCZTUWJDWKLT-UHFFFAOYSA-N 1 2 456.562 2.309 50 0 JEAALO COc1ccc(-c2csc(NC(=O)CN3CC[NH+](CC(=O)N4CCCCC4)CC3)n2)cc1OC ZINC000022929973 555983100 /nfs/dbraw/zinc/98/31/00/555983100.db2.gz SIKWHHFBRGTKNI-UHFFFAOYSA-N 1 2 487.626 2.396 50 0 JEAALO COc1cccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000022996676 555996372 /nfs/dbraw/zinc/99/63/72/555996372.db2.gz BVNQEMYBEZRCNK-UHFFFAOYSA-N 1 2 460.556 2.000 50 0 JEAALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996633 555996442 /nfs/dbraw/zinc/99/64/42/555996442.db2.gz XUNWQMXDBMTJRM-UHFFFAOYSA-N 1 2 470.595 2.333 50 0 JEAALO COc1ccc(OC)c(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000022996695 555996517 /nfs/dbraw/zinc/99/65/17/555996517.db2.gz LEWSJRVBZSAERT-UHFFFAOYSA-N 1 2 490.582 2.009 50 0 JEAALO O=C(NCc1cn2ccccc2[nH+]1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl ZINC000012532453 556002937 /nfs/dbraw/zinc/00/29/37/556002937.db2.gz JDAGZLWSMZXUCR-UHFFFAOYSA-N 1 2 489.985 2.209 50 0 JEAALO O=C(CNC(=O)CN1CC[NH+](Cc2ccsc2)CC1)Nc1ccccc1Br ZINC000023376193 556050126 /nfs/dbraw/zinc/05/01/26/556050126.db2.gz QZVPJPKZIOVIMY-UHFFFAOYSA-N 1 2 451.390 2.383 50 0 JEAALO COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000023639330 556081031 /nfs/dbraw/zinc/08/10/31/556081031.db2.gz DDVIRRQPVOPWFC-XMMPIXPASA-N 1 2 470.957 2.460 50 0 JEAALO CN(C)S(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)ccc1Br ZINC000023800979 556088563 /nfs/dbraw/zinc/08/85/63/556088563.db2.gz ZTZRSPUJZUTBPF-UHFFFAOYSA-N 1 2 467.389 2.052 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)C2)cc1 ZINC000023873075 556096125 /nfs/dbraw/zinc/09/61/25/556096125.db2.gz PWHIPNORGBCEJD-QPPBQGQZSA-N 1 2 487.622 2.286 50 0 JEAALO CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023873108 556096484 /nfs/dbraw/zinc/09/64/84/556096484.db2.gz UGFQRLRURKEZQE-OAQYLSRUSA-N 1 2 479.624 2.167 50 0 JEAALO CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[NH+]1CCOCC1 ZINC000023881007 556097896 /nfs/dbraw/zinc/09/78/96/556097896.db2.gz UZYNUIGXTMEDSV-UHFFFAOYSA-N 1 2 489.594 2.489 50 0 JEAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000023883066 556098811 /nfs/dbraw/zinc/09/88/11/556098811.db2.gz NVGGFKYJHKBFEW-UHFFFAOYSA-N 1 2 469.546 2.038 50 0 JEAALO C[C@@]1(CSc2ccccc2C(=O)N2CC[NH+](CCOc3ccccc3)CC2)NC(=O)NC1=O ZINC000024573192 556136190 /nfs/dbraw/zinc/13/61/90/556136190.db2.gz BCSAZHPVUTULJS-DEOSSOPVSA-N 1 2 468.579 2.214 50 0 JEAALO O=C(Nc1snnc1C(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCN(c2ccccc2)CC1 ZINC000025184140 556203718 /nfs/dbraw/zinc/20/37/18/556203718.db2.gz HGZWGDPMJARMRV-UHFFFAOYSA-N 1 2 478.582 2.250 50 0 JEAALO CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000013013936 556204920 /nfs/dbraw/zinc/20/49/20/556204920.db2.gz GZQCJLPZBVXTBP-LJQANCHMSA-N 1 2 467.613 2.005 50 0 JEAALO CCCn1c(CCC(=O)N2CC[NH+](Cc3ccsc3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000025397262 556213422 /nfs/dbraw/zinc/21/34/22/556213422.db2.gz OQMAELNWAGDLAM-UHFFFAOYSA-N 1 2 475.640 2.432 50 0 JEAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[NH+]1CCN(c2ccccn2)CC1 ZINC000013040579 556244228 /nfs/dbraw/zinc/24/42/28/556244228.db2.gz GEPWKZOKEDZUAG-LJQANCHMSA-N 1 2 457.600 2.405 50 0 JEAALO O=C(NCCc1cn2ccccc2[nH+]1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000026288562 556251520 /nfs/dbraw/zinc/25/15/20/556251520.db2.gz BNSMSHJTSXNBIN-UHFFFAOYSA-N 1 2 497.499 2.492 50 0 JEAALO Cc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000013095749 556288616 /nfs/dbraw/zinc/28/86/16/556288616.db2.gz UQJXAPUJRUKTFG-UHFFFAOYSA-N 1 2 472.611 2.085 50 0 JEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000018156311 556295904 /nfs/dbraw/zinc/29/59/04/556295904.db2.gz UANOXEYNSBQOED-YADHBBJMSA-N 1 2 466.538 2.232 50 0 JEAALO CCOc1ccc(C[NH+]2CCN(CC(=O)NCC(=O)Nc3cc(C)ccc3OC)CC2)cc1 ZINC000027568104 556297808 /nfs/dbraw/zinc/29/78/08/556297808.db2.gz JVOBBXYEBWWMFD-UHFFFAOYSA-N 1 2 454.571 2.275 50 0 JEAALO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2)C[C@H](C)O1 ZINC000018214003 556311631 /nfs/dbraw/zinc/31/16/31/556311631.db2.gz CNOUBRXJKLAHRT-PMACEKPBSA-N 1 2 487.622 2.247 50 0 JEAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000018271292 556317888 /nfs/dbraw/zinc/31/78/88/556317888.db2.gz YDHGLUJJXIHFGR-JOCHJYFZSA-N 1 2 486.569 2.064 50 0 JEAALO CN(C[C@H]1Cc2ccccc2O1)C(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000019114032 556330948 /nfs/dbraw/zinc/33/09/48/556330948.db2.gz HQWSFZQZARXSDN-HXUWFJFHSA-N 1 2 460.538 2.039 50 0 JEAALO COc1cc(/C=C/C(=O)N2CC[NH+](C[C@@H](O)COc3ccccc3)CC2)cc(OC)c1OC ZINC000019336535 556342903 /nfs/dbraw/zinc/34/29/03/556342903.db2.gz NXUWVTHMTGCTBR-SQUSKLHYSA-N 1 2 456.539 2.310 50 0 JEAALO COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC[N@H+](CC(=O)NC(C)C)CC3)c2)cc1 ZINC000029026971 556345207 /nfs/dbraw/zinc/34/52/07/556345207.db2.gz AIIKYQUOINKGNJ-UHFFFAOYSA-N 1 2 488.610 2.169 50 0 JEAALO COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC[N@@H+](CC(=O)NC(C)C)CC3)c2)cc1 ZINC000029026971 556345212 /nfs/dbraw/zinc/34/52/12/556345212.db2.gz AIIKYQUOINKGNJ-UHFFFAOYSA-N 1 2 488.610 2.169 50 0 JEAALO CC(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000029022132 556345240 /nfs/dbraw/zinc/34/52/40/556345240.db2.gz BQZQZGHGLUXTIE-UHFFFAOYSA-N 1 2 458.584 2.160 50 0 JEAALO CC(C)NC(=O)C[N@H+]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000029022132 556345245 /nfs/dbraw/zinc/34/52/45/556345245.db2.gz BQZQZGHGLUXTIE-UHFFFAOYSA-N 1 2 458.584 2.160 50 0 JEAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](C[C@H](O)CO[C@H]2CCCc3ccccc32)CC1 ZINC000013129963 556354662 /nfs/dbraw/zinc/35/46/62/556354662.db2.gz MVRRDMCZKSQSGT-REWPJTCUSA-N 1 2 488.606 2.219 50 0 JEAALO COc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000019681147 556359437 /nfs/dbraw/zinc/35/94/37/556359437.db2.gz DBZWXLYAYADUAF-UHFFFAOYSA-N 1 2 495.985 2.188 50 0 JEAALO CCOC(=O)[C@](NC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)(OCC)C(F)(F)F ZINC000019707728 556361543 /nfs/dbraw/zinc/36/15/43/556361543.db2.gz JWMCPMIAPFMLDT-IBGZPJMESA-N 1 2 461.437 2.101 50 0 JEAALO COc1cc(OC)cc([C@H](NC(=O)CN(C)S(=O)(=O)c2cccs2)c2[nH+]ccn2C)c1 ZINC000029987297 556361840 /nfs/dbraw/zinc/36/18/40/556361840.db2.gz IOBKTJAYWQICOL-IBGZPJMESA-N 1 2 464.569 2.025 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)c(OC)c1OC ZINC000032124396 556426909 /nfs/dbraw/zinc/42/69/09/556426909.db2.gz FBUVVXJKIYYXDL-IBGZPJMESA-N 1 2 482.537 2.147 50 0 biogenic JEAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124310 556426924 /nfs/dbraw/zinc/42/69/24/556426924.db2.gz NKRIPPODVTXWFV-HNNXBMFYSA-N 1 2 493.516 2.439 50 0 biogenic JEAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124310 556426925 /nfs/dbraw/zinc/42/69/25/556426925.db2.gz NKRIPPODVTXWFV-HNNXBMFYSA-N 1 2 493.516 2.439 50 0 biogenic JEAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)c1 ZINC000032871706 556518465 /nfs/dbraw/zinc/51/84/65/556518465.db2.gz NTHACCSQUZIFKM-JOCHJYFZSA-N 1 2 463.494 2.400 50 0 JEAALO C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)C1=O ZINC000032935499 556550937 /nfs/dbraw/zinc/55/09/37/556550937.db2.gz NOUFUKDVDOXMQQ-JOCHJYFZSA-N 1 2 481.519 2.060 50 0 JEAALO CCCCNS(=O)(=O)c1cccc(NC(=O)C(=O)NCc2ccc(N(CC)CC)[nH+]c2)c1 ZINC000032937375 556552410 /nfs/dbraw/zinc/55/24/10/556552410.db2.gz JUQRLWIBJKMASO-UHFFFAOYSA-N 1 2 461.588 2.261 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414226 569599711 /nfs/dbraw/zinc/59/97/11/569599711.db2.gz SYTDQNSDNBHDBG-QHCPKHFHSA-N 1 2 464.522 2.014 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000057414226 569599714 /nfs/dbraw/zinc/59/97/14/569599714.db2.gz SYTDQNSDNBHDBG-QHCPKHFHSA-N 1 2 464.522 2.014 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414642 569600018 /nfs/dbraw/zinc/60/00/18/569600018.db2.gz NXHHLZMBYRHLIK-QFIPXVFZSA-N 1 2 454.502 2.438 50 0 JEAALO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000062301140 569610645 /nfs/dbraw/zinc/61/06/45/569610645.db2.gz JMCUVDGRVQWDHL-UHFFFAOYSA-N 1 2 477.530 2.249 50 0 JEAALO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000062301140 569610646 /nfs/dbraw/zinc/61/06/46/569610646.db2.gz JMCUVDGRVQWDHL-UHFFFAOYSA-N 1 2 477.530 2.249 50 0 JEAALO CCOc1ccc(-n2ccn3c(CCCC(=O)N4CCN(c5cccc[nH+]5)CC4)nnc3c2=O)cc1 ZINC000064591643 569622164 /nfs/dbraw/zinc/62/21/64/569622164.db2.gz YSBNTCIXDYEZKI-UHFFFAOYSA-N 1 2 487.564 2.345 50 0 JEAALO COc1ccccc1N1CC[NH+](C[C@@H]2CN(S(=O)(=O)c3ccc(C)c(F)c3)CCO2)CC1 ZINC000034685833 569645162 /nfs/dbraw/zinc/64/51/62/569645162.db2.gz GHGYFPPVMGXQMN-LJQANCHMSA-N 1 2 463.575 2.354 50 0 JEAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000034691343 569645874 /nfs/dbraw/zinc/64/58/74/569645874.db2.gz LLFXRJVWMJXGTP-URXFXBBRSA-N 1 2 460.571 2.422 50 0 JEAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000034691343 569645875 /nfs/dbraw/zinc/64/58/75/569645875.db2.gz LLFXRJVWMJXGTP-URXFXBBRSA-N 1 2 460.571 2.422 50 0 JEAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)Nc3ccccc3)CCO2)c1 ZINC000034692263 569646483 /nfs/dbraw/zinc/64/64/83/569646483.db2.gz IORSTFWJFHBVQX-XMMPIXPASA-N 1 2 482.581 2.403 50 0 JEAALO CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)N3CC[NH+](CC)CC3)c1)NC(=O)CCC2=O ZINC000065020743 569648221 /nfs/dbraw/zinc/64/82/21/569648221.db2.gz BLTKPFWHFLKXDU-UHFFFAOYSA-N 1 2 489.598 2.210 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204829 569677501 /nfs/dbraw/zinc/67/75/01/569677501.db2.gz LGDRBTZDALPSAI-HSZRJFAPSA-N 1 2 482.512 2.153 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204829 569677503 /nfs/dbraw/zinc/67/75/03/569677503.db2.gz LGDRBTZDALPSAI-HSZRJFAPSA-N 1 2 482.512 2.153 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2)CC1 ZINC000067602159 569688806 /nfs/dbraw/zinc/68/88/06/569688806.db2.gz JBLWIUQEFAVWIW-UHFFFAOYSA-N 1 2 470.595 2.252 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067689597 569689797 /nfs/dbraw/zinc/68/97/97/569689797.db2.gz NBSSXUVQRXOTFG-DEOSSOPVSA-N 1 2 494.548 2.023 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067689597 569689798 /nfs/dbraw/zinc/68/97/98/569689798.db2.gz NBSSXUVQRXOTFG-DEOSSOPVSA-N 1 2 494.548 2.023 50 0 JEAALO Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035512739 569698604 /nfs/dbraw/zinc/69/86/04/569698604.db2.gz MALZJYJYRCDGTM-UHFFFAOYSA-N 1 2 482.566 2.187 50 0 JEAALO CCOc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)ccc1OCc1cccnc1 ZINC000071892549 569699113 /nfs/dbraw/zinc/69/91/13/569699113.db2.gz GREYUUHMKHSPRL-LEWJYISDSA-N 1 2 473.595 2.441 50 0 JEAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)Nc3ccc(C(N)=O)cc3)co1)CC2 ZINC000072324483 569702120 /nfs/dbraw/zinc/70/21/20/569702120.db2.gz LVPDSLBFTZZNRB-UHFFFAOYSA-N 1 2 493.516 2.332 50 0 biogenic JEAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)Nc3ccc(C(N)=O)cc3)co1)CC2 ZINC000072324483 569702121 /nfs/dbraw/zinc/70/21/21/569702121.db2.gz LVPDSLBFTZZNRB-UHFFFAOYSA-N 1 2 493.516 2.332 50 0 biogenic JEAALO COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035681147 569706686 /nfs/dbraw/zinc/70/66/86/569706686.db2.gz ZLHHQNCJOYIOGB-LFYBBSHMSA-N 1 2 474.608 2.158 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1 ZINC000035681216 569706698 /nfs/dbraw/zinc/70/66/98/569706698.db2.gz WDOGISGEWWRHRX-UHFFFAOYSA-N 1 2 452.989 2.403 50 0 JEAALO Cc1c(C(=O)NCC[NH+]2CCOCC2)n(Cc2ccc(F)c(F)c2)c(C)c1N1CCOCC1 ZINC000035837533 569713642 /nfs/dbraw/zinc/71/36/42/569713642.db2.gz SXVSULXWMQZQEQ-UHFFFAOYSA-N 1 2 462.541 2.330 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nnc2c3ccccc3c(C)nn21 ZINC000035843290 569714291 /nfs/dbraw/zinc/71/42/91/569714291.db2.gz DMJWJFQQRPGYAT-UHFFFAOYSA-N 1 2 452.540 2.198 50 0 JEAALO Cc1nc2cc(C)ccn2c1C[NH+]1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000095393568 569722958 /nfs/dbraw/zinc/72/29/58/569722958.db2.gz KRXCYYQBYCXSTI-UHFFFAOYSA-N 1 2 482.031 2.289 50 0 JEAALO COc1cccc(CC(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N4CCCCC4)c3C2)c1 ZINC000095551849 569727650 /nfs/dbraw/zinc/72/76/50/569727650.db2.gz QEPRZAGJGFKJFA-UHFFFAOYSA-N 1 2 451.571 2.440 50 0 JEAALO O=C(/C=C\c1cccc(Br)c1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000096130221 569736377 /nfs/dbraw/zinc/73/63/77/569736377.db2.gz ZIZOHAUYCNWJFH-FPLPWBNLSA-N 1 2 479.400 2.126 50 0 JEAALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)c(OC)c1 ZINC000101490848 569799640 /nfs/dbraw/zinc/79/96/40/569799640.db2.gz HBJGRPRJSUOMCO-IBGZPJMESA-N 1 2 453.495 2.392 50 0 JEAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000169678826 569869278 /nfs/dbraw/zinc/86/92/78/569869278.db2.gz LLFXRJVWMJXGTP-QPPBQGQZSA-N 1 2 460.571 2.422 50 0 JEAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000169678826 569869279 /nfs/dbraw/zinc/86/92/79/569869279.db2.gz LLFXRJVWMJXGTP-QPPBQGQZSA-N 1 2 460.571 2.422 50 0 JEAALO COc1ccc(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000245228304 570055405 /nfs/dbraw/zinc/05/54/05/570055405.db2.gz OTQYAPKQFHZNCE-UYAOXDASSA-N 1 2 465.616 2.195 50 0 JEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCCc4ccccc43)c2)CC1 ZINC000408525152 570185626 /nfs/dbraw/zinc/18/56/26/570185626.db2.gz NMGVOVMTKIPGGF-OAQYLSRUSA-N 1 2 457.596 2.357 50 0 JEAALO C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009714794 194911649 /nfs/dbraw/zinc/91/16/49/194911649.db2.gz ZHMTXDBFULPIQZ-MRXNPFEDSA-N 1 2 460.581 2.375 50 0 JEAALO Cc1cccc(-n2c(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)nnc2N2CCOCC2)c1 ZINC000009866544 195003997 /nfs/dbraw/zinc/00/39/97/195003997.db2.gz MPVCYGVGWSVOPH-UHFFFAOYSA-N 1 2 479.610 2.248 50 0 JEAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000009863102 195002601 /nfs/dbraw/zinc/00/26/01/195002601.db2.gz NRTXIOKNVZMMCG-UHFFFAOYSA-N 1 2 483.594 2.023 50 0 JEAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000009863102 195002604 /nfs/dbraw/zinc/00/26/04/195002604.db2.gz NRTXIOKNVZMMCG-UHFFFAOYSA-N 1 2 483.594 2.023 50 0 JEAALO CC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012595093 195043277 /nfs/dbraw/zinc/04/32/77/195043277.db2.gz UIMXPCWCZCNBKD-NRFANRHFSA-N 1 2 451.523 2.382 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020849985 195230763 /nfs/dbraw/zinc/23/07/63/195230763.db2.gz HRUVXDGWESYVTR-QHCPKHFHSA-N 1 2 457.596 2.122 50 0 JEAALO Cc1ccc2nc(C)cc(C(=O)N3CCC([C@@]4(C)NC(=O)N(CC[NH+]5CCOCC5)C4=O)CC3)c2c1 ZINC000020910662 195246038 /nfs/dbraw/zinc/24/60/38/195246038.db2.gz BXOBSYWRWCGRKQ-HHHXNRCGSA-N 1 2 493.608 2.347 50 0 JEAALO COCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3cccs3)CC2)(c2cccc(OC)c2)C1=O ZINC000020912339 195246207 /nfs/dbraw/zinc/24/62/07/195246207.db2.gz JDYHFUHPXJCEEU-VWLOTQADSA-N 1 2 485.606 2.134 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)CCC(=O)N3CCCn4nc(C)cc43)CC2)c(OC)c1OC ZINC000020944472 195256315 /nfs/dbraw/zinc/25/63/15/195256315.db2.gz PBZBXIFFEHMVJY-UHFFFAOYSA-N 1 2 485.585 2.079 50 0 JEAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2coc4c2C(=O)CCC4)CCO3)CC1 ZINC000020992525 195262460 /nfs/dbraw/zinc/26/24/60/195262460.db2.gz UNRSRFWIDLXNLF-UHFFFAOYSA-N 1 2 451.523 2.498 50 0 JEAALO NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000021455601 195301684 /nfs/dbraw/zinc/30/16/84/195301684.db2.gz RWTYYVOOPLZVCT-UHFFFAOYSA-N 1 2 487.607 2.010 50 0 JEAALO Cc1sc2nc(CCC(=O)N3CC[NH+](CC(=O)N4CCCC[C@@H]4C)CC3)[nH]c(=O)c2c1C ZINC000058009236 195361930 /nfs/dbraw/zinc/36/19/30/195361930.db2.gz GHBVGPGEQCGSMY-HNNXBMFYSA-N 1 2 459.616 2.079 50 0 JEAALO COc1ccc(CN2C[C@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)CC2=O)cc1 ZINC000058095041 195364725 /nfs/dbraw/zinc/36/47/25/195364725.db2.gz HKCLTFLEZBIEMQ-HXUWFJFHSA-N 1 2 454.546 2.121 50 0 JEAALO CC(C)(CNC(=O)c1cn(C2CC2)cc(C(=O)NCC2CCCCC2)c1=O)[NH+]1CCOCC1 ZINC000020451369 519262580 /nfs/dbraw/zinc/26/25/80/519262580.db2.gz REPGWOGLAJWHOQ-UHFFFAOYSA-N 1 2 458.603 2.334 50 0 JEAALO CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3 ZINC000036155966 520152319 /nfs/dbraw/zinc/15/23/19/520152319.db2.gz XHVVUZSPVQCVAI-LJQANCHMSA-N 1 2 486.638 2.389 50 0 JEAALO CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3 ZINC000036155966 520152327 /nfs/dbraw/zinc/15/23/27/520152327.db2.gz XHVVUZSPVQCVAI-LJQANCHMSA-N 1 2 486.638 2.389 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c1 ZINC000016263087 520790388 /nfs/dbraw/zinc/79/03/88/520790388.db2.gz QPBIMVUMXCIUQR-OAQYLSRUSA-N 1 2 492.001 2.172 50 0 JEAALO CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000022807447 521483138 /nfs/dbraw/zinc/48/31/38/521483138.db2.gz XBXOICSLTRZIIH-FQEVSTJZSA-N 1 2 465.506 2.042 50 0 JEAALO CCCn1c2nnc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000035478651 521641359 /nfs/dbraw/zinc/64/13/59/521641359.db2.gz KNNFLNCQUHHUID-UHFFFAOYSA-N 1 2 451.556 2.192 50 0 JEAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4c(C)cc(C)cc4C)c1O)[N@H+](C)CC3)OCO2 ZINC000020412607 521890717 /nfs/dbraw/zinc/89/07/17/521890717.db2.gz DFMWUVYQRFRFQM-FQEVSTJZSA-N 1 2 465.506 2.471 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4c(C)cc(C)cc4C)c1O)[N@@H+](C)CC3)OCO2 ZINC000020412607 521890727 /nfs/dbraw/zinc/89/07/27/521890727.db2.gz DFMWUVYQRFRFQM-FQEVSTJZSA-N 1 2 465.506 2.471 50 0 biogenic JEAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@@H+](Cc1ccccc1F)CC2 ZINC000020452014 522015882 /nfs/dbraw/zinc/01/58/82/522015882.db2.gz XJJOYKYDMSYICS-UHFFFAOYSA-N 1 2 455.490 2.018 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@H+](Cc1ccccc1F)CC2 ZINC000020452014 522015895 /nfs/dbraw/zinc/01/58/95/522015895.db2.gz XJJOYKYDMSYICS-UHFFFAOYSA-N 1 2 455.490 2.018 50 0 JEAALO COc1cc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc(OC)c1 ZINC000022909195 522667453 /nfs/dbraw/zinc/66/74/53/522667453.db2.gz HJSYUSLJQBLLHP-UHFFFAOYSA-N 1 2 488.610 2.202 50 0 JEAALO COc1ccc(-c2cc3nc(C)cc(N4CCC(C(=O)NCC[NH+]5CCOCC5)CC4)n3n2)cc1 ZINC000033274990 523124590 /nfs/dbraw/zinc/12/45/90/523124590.db2.gz VKPWKDRWNIMCKB-UHFFFAOYSA-N 1 2 478.597 2.378 50 0 JEAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)N3CCOCC3)cc2)[nH+]1 ZINC000036028374 523794978 /nfs/dbraw/zinc/79/49/78/523794978.db2.gz JMRQESMUAPZMLI-UHFFFAOYSA-N 1 2 469.611 2.472 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC1 ZINC000012521602 523916464 /nfs/dbraw/zinc/91/64/64/523916464.db2.gz MPIXFFMSCLMUIF-UHFFFAOYSA-N 1 2 479.002 2.365 50 0 JEAALO COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)N2CCOCC2)ccc1N1CC[NH2+]CC1 ZINC000033033415 524250995 /nfs/dbraw/zinc/25/09/95/524250995.db2.gz MPEXNMBYAYMROO-UHFFFAOYSA-N 1 2 495.001 2.031 50 0 JEAALO COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)N(C)C)ccc1N1CC[NH2+]CC1 ZINC000033033409 524251344 /nfs/dbraw/zinc/25/13/44/524251344.db2.gz QCOUXVRWLDFVNM-UHFFFAOYSA-N 1 2 452.964 2.261 50 0 JEAALO COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCC[NH+]2CCOCC2)ccc1C ZINC000016219178 524642277 /nfs/dbraw/zinc/64/22/77/524642277.db2.gz OAOMPCGEKUMWBA-UHFFFAOYSA-N 1 2 464.613 2.423 50 0 JEAALO Cc1ccccc1C[C@@H](C1CCN(C(=O)[C@@H](C)[NH+]2CCOCC2)CC1)N(C)C(=O)Cn1cccn1 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526110312 /nfs/dbraw/zinc/11/03/12/526110312.db2.gz LGFSPGYXTSUHIS-OAQYLSRUSA-N 1 2 478.597 2.137 50 0 JEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022786997 526145546 /nfs/dbraw/zinc/14/55/46/526145546.db2.gz HNWDMUKZQHMSAI-QNBZTBGESA-N 1 2 498.649 2.366 50 0 JEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033576703 526145793 /nfs/dbraw/zinc/14/57/93/526145793.db2.gz HNWDMUKZQHMSAI-HUPBUCHYSA-N 1 2 498.649 2.366 50 0 JEAALO Cc1csc([C@@](O)(CC(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C)CC2)C(F)(F)F)n1 ZINC000048333494 526425331 /nfs/dbraw/zinc/42/53/31/526425331.db2.gz WZLGPTIXALOFAD-BEFAXECRSA-N 1 2 462.538 2.137 50 0 JEAALO Cc1csc([C@](O)(CC(=O)N2CC[NH+](CC(=O)N3CCCC[C@@H]3C)CC2)C(F)(F)F)n1 ZINC000048333493 526446562 /nfs/dbraw/zinc/44/65/62/526446562.db2.gz WZLGPTIXALOFAD-HNAYVOBHSA-N 1 2 462.538 2.137 50 0 JEAALO O=C(c1ccc(SCC[NH+]2CCOCC2)nc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000033115244 526711723 /nfs/dbraw/zinc/71/17/23/526711723.db2.gz KPTCOVHDUPBFNV-UHFFFAOYSA-N 1 2 470.595 2.193 50 0 JEAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1Sc1ccccc1 ZINC000022798168 526768872 /nfs/dbraw/zinc/76/88/72/526768872.db2.gz HYOPUGTXLLJVPI-UHFFFAOYSA-N 1 2 454.596 2.253 50 0 JEAALO O=C(CN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000022803130 526770844 /nfs/dbraw/zinc/77/08/44/526770844.db2.gz LIIFGBTWDDABKH-UHFFFAOYSA-N 1 2 477.030 2.383 50 0 JEAALO O=C(CN1CC[NH+](Cc2ccccc2F)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000022792060 526775374 /nfs/dbraw/zinc/77/53/74/526775374.db2.gz YDFBOKPEJPITRY-UHFFFAOYSA-N 1 2 460.575 2.367 50 0 JEAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000013165105 526858043 /nfs/dbraw/zinc/85/80/43/526858043.db2.gz TVFFMRGQNGETIY-REWPJTCUSA-N 1 2 475.586 2.416 50 0 JEAALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)NC[C@H]1CCc2ccccc2O1 ZINC000012280358 526963338 /nfs/dbraw/zinc/96/33/38/526963338.db2.gz NBILUYACRPQBFX-HXUWFJFHSA-N 1 2 460.538 2.087 50 0 JEAALO Cc1nc(SCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)nc(N2CCOCC2)c1C ZINC000036064070 527021036 /nfs/dbraw/zinc/02/10/36/527021036.db2.gz KLLJWDFQBGMGRR-UHFFFAOYSA-N 1 2 471.627 2.284 50 0 JEAALO Cn1c(CCNC(=O)C2(c3ccc(Cl)cc3)CC2)nnc1SCC[NH+]1CCOCC1 ZINC000020449359 527048777 /nfs/dbraw/zinc/04/87/77/527048777.db2.gz HPHROGLFQDALBK-UHFFFAOYSA-N 1 2 450.008 2.283 50 0 JEAALO Nc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)nnn1-c1ccc(NC(=O)c2ccccc2)cc1 ZINC000033436001 527424933 /nfs/dbraw/zinc/42/49/33/527424933.db2.gz OFWUAJSNIKXONP-UHFFFAOYSA-N 1 2 468.521 2.459 50 0 JEAALO Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000000781013 553779067 /nfs/dbraw/zinc/77/90/67/553779067.db2.gz IYPCESNSOYSBOZ-UHFFFAOYSA-N 1 2 467.595 2.378 50 0 JEAALO CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)cc1 ZINC000008778343 554675315 /nfs/dbraw/zinc/67/53/15/554675315.db2.gz TYEPUHJLGKEFLO-AWEZNQCLSA-N 1 2 465.601 2.393 50 0 JEAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000008945414 554833278 /nfs/dbraw/zinc/83/32/78/554833278.db2.gz DRLGGVUJQZXXLO-HXUWFJFHSA-N 1 2 497.621 2.411 50 0 JEAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000008945414 554833280 /nfs/dbraw/zinc/83/32/80/554833280.db2.gz DRLGGVUJQZXXLO-HXUWFJFHSA-N 1 2 497.621 2.411 50 0 JEAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000008994001 554854117 /nfs/dbraw/zinc/85/41/17/554854117.db2.gz REVVCJCXWZLHOD-UHFFFAOYSA-N 1 2 485.585 2.035 50 0 JEAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000008994001 554854120 /nfs/dbraw/zinc/85/41/20/554854120.db2.gz REVVCJCXWZLHOD-UHFFFAOYSA-N 1 2 485.585 2.035 50 0 JEAALO C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009207654 554976571 /nfs/dbraw/zinc/97/65/71/554976571.db2.gz ORYQLROTSHGHKQ-FQEVSTJZSA-N 1 2 474.602 2.259 50 0 JEAALO C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009207654 554976574 /nfs/dbraw/zinc/97/65/74/554976574.db2.gz ORYQLROTSHGHKQ-FQEVSTJZSA-N 1 2 474.602 2.259 50 0 JEAALO CC[N@H+](CCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000009220568 554989561 /nfs/dbraw/zinc/98/95/61/554989561.db2.gz VXFPUYULGDMVQP-UHFFFAOYSA-N 1 2 461.584 2.363 50 0 JEAALO CC[N@@H+](CCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000009220568 554989563 /nfs/dbraw/zinc/98/95/63/554989563.db2.gz VXFPUYULGDMVQP-UHFFFAOYSA-N 1 2 461.584 2.363 50 0 JEAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CC2 ZINC000009283652 555055421 /nfs/dbraw/zinc/05/54/21/555055421.db2.gz SSUMWUCRCBLSAR-KRWDZBQOSA-N 1 2 489.594 2.110 50 0 JEAALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CC2 ZINC000009283652 555055423 /nfs/dbraw/zinc/05/54/23/555055423.db2.gz SSUMWUCRCBLSAR-KRWDZBQOSA-N 1 2 489.594 2.110 50 0 JEAALO COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)C(C)C)c1 ZINC000009376474 555137234 /nfs/dbraw/zinc/13/72/34/555137234.db2.gz ARLKOCBKUYNPLE-QFIPXVFZSA-N 1 2 456.543 2.006 50 0 JEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009604262 555431151 /nfs/dbraw/zinc/43/11/51/555431151.db2.gz MEPIKZPXMPTAFV-UHFFFAOYSA-N 1 2 484.578 2.333 50 0 JEAALO O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009817042 555522115 /nfs/dbraw/zinc/52/21/15/555522115.db2.gz PGQQJKNSOMDKED-UHFFFAOYSA-N 1 2 455.518 2.226 50 0 JEAALO Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)c1C ZINC000019929029 555545385 /nfs/dbraw/zinc/54/53/85/555545385.db2.gz PZMBTFYAWNRWQR-HXUWFJFHSA-N 1 2 464.566 2.357 50 0 JEAALO Cc1c(Cl)cccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccccc1 ZINC000019943692 555562001 /nfs/dbraw/zinc/56/20/01/555562001.db2.gz CNSNZLGCBSMOCU-UHFFFAOYSA-N 1 2 451.976 2.292 50 0 JEAALO COC(=O)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc([NH+](C)C)cc2)n(C)c1=O ZINC000013690684 555584844 /nfs/dbraw/zinc/58/48/44/555584844.db2.gz UXHMXYNBTITUJW-UHFFFAOYSA-N 1 2 472.505 2.045 50 0 JEAALO CC(=O)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc([NH+](C)C)cc2)n(C)c1=O ZINC000013723603 555599130 /nfs/dbraw/zinc/59/91/30/555599130.db2.gz LYWNFHANRLDEDW-UHFFFAOYSA-N 1 2 456.506 2.461 50 0 JEAALO O=C(c1cnc2sc3c(n2c1=O)CCCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020028298 555603860 /nfs/dbraw/zinc/60/38/60/555603860.db2.gz XTRVKLMSCFMZLY-UHFFFAOYSA-N 1 2 452.536 2.322 50 0 JEAALO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000013940508 555651214 /nfs/dbraw/zinc/65/12/14/555651214.db2.gz VTBJGNRCIKPODB-OAQYLSRUSA-N 1 2 486.569 2.497 50 0 JEAALO COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(N2CC[NH+](C)CC2)c2c1CCCC2 ZINC000010255211 555663044 /nfs/dbraw/zinc/66/30/44/555663044.db2.gz ZCBLGVNGUOIILM-UHFFFAOYSA-N 1 2 457.600 2.053 50 0 JEAALO O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014083736 555682999 /nfs/dbraw/zinc/68/29/99/555682999.db2.gz UMHRXBOQIFZJFV-QFIPXVFZSA-N 1 2 485.606 2.037 50 0 JEAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000014083843 555683008 /nfs/dbraw/zinc/68/30/08/555683008.db2.gz HHJCFEHVVLOFMZ-PMACEKPBSA-N 1 2 463.625 2.339 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)cc1 ZINC000014084243 555683275 /nfs/dbraw/zinc/68/32/75/555683275.db2.gz AVGCYTCACUXUOL-QFIPXVFZSA-N 1 2 473.595 2.111 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 ZINC000014404803 555807100 /nfs/dbraw/zinc/80/71/00/555807100.db2.gz ADPGPQAAIVDCRY-QFIPXVFZSA-N 1 2 488.541 2.295 50 0 JEAALO O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000011784855 555816636 /nfs/dbraw/zinc/81/66/36/555816636.db2.gz ZDOUERDCNLMRLT-NRFANRHFSA-N 1 2 476.585 2.245 50 0 JEAALO COc1ccc2[nH]c(CCN(C)C(=O)C[C@]3(c4ccccc4OC)CC(=O)N(C)C3=O)[nH+]c2c1 ZINC000011789858 555824938 /nfs/dbraw/zinc/82/49/38/555824938.db2.gz LCCPOTBALCVZHT-RUZDIDTESA-N 1 2 464.522 2.298 50 0 JEAALO COc1cc(C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccn3)C2)cc2c1OCO2 ZINC000014537439 555827018 /nfs/dbraw/zinc/82/70/18/555827018.db2.gz CIGKLOFOGIGXSA-JOCHJYFZSA-N 1 2 483.565 2.475 50 0 JEAALO COc1cc(C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccn3)C2)cc2c1OCO2 ZINC000014537439 555827021 /nfs/dbraw/zinc/82/70/21/555827021.db2.gz CIGKLOFOGIGXSA-JOCHJYFZSA-N 1 2 483.565 2.475 50 0 JEAALO COc1cc(/C=C/C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)ccc1O ZINC000014543295 555834300 /nfs/dbraw/zinc/83/43/00/555834300.db2.gz DOUAGFGMYUGYIH-POTYOEOXSA-N 1 2 471.598 2.366 50 0 JEAALO COc1cc(/C=C/C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)ccc1O ZINC000014543295 555834303 /nfs/dbraw/zinc/83/43/03/555834303.db2.gz DOUAGFGMYUGYIH-POTYOEOXSA-N 1 2 471.598 2.366 50 0 JEAALO O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N[C@@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000011912010 555860187 /nfs/dbraw/zinc/86/01/87/555860187.db2.gz PPHKJGDBQKKUNW-QFIPXVFZSA-N 1 2 484.564 2.331 50 0 JEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000015091983 555876045 /nfs/dbraw/zinc/87/60/45/555876045.db2.gz YTXTVMXUOPMAKN-UHFFFAOYSA-N 1 2 472.567 2.149 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@H+](Cc3ccc(OC)cc3)C2)nn1 ZINC000012002109 555882715 /nfs/dbraw/zinc/88/27/15/555882715.db2.gz CKFZGNFSYBCUGH-REWPJTCUSA-N 1 2 463.538 2.248 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@@H+](Cc3ccc(OC)cc3)C2)nn1 ZINC000012002109 555882716 /nfs/dbraw/zinc/88/27/16/555882716.db2.gz CKFZGNFSYBCUGH-REWPJTCUSA-N 1 2 463.538 2.248 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1 ZINC000015266005 555891028 /nfs/dbraw/zinc/89/10/28/555891028.db2.gz IHHNZOCIAMESQP-FQEVSTJZSA-N 1 2 469.003 2.411 50 0 JEAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C ZINC000022247779 555898146 /nfs/dbraw/zinc/89/81/46/555898146.db2.gz YDJGRCQEAKSLHE-INIZCTEOSA-N 1 2 497.621 2.368 50 0 JEAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)CC3)[nH]c(=O)c2c1C ZINC000022247923 555898403 /nfs/dbraw/zinc/89/84/03/555898403.db2.gz PTCJGVIPQSVZEI-HNNXBMFYSA-N 1 2 494.621 2.483 50 0 JEAALO COCCN1C(=O)C[C@](CC(=O)N(C)Cc2c[nH+]c3ccccn23)(c2ccccc2OC)C1=O ZINC000012097448 555904749 /nfs/dbraw/zinc/90/47/49/555904749.db2.gz MUXVWFQXGILXMQ-RUZDIDTESA-N 1 2 464.522 2.035 50 0 JEAALO CCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414942 555906373 /nfs/dbraw/zinc/90/63/73/555906373.db2.gz ZACOVXWMTDCVMI-IBGZPJMESA-N 1 2 450.499 2.117 50 0 biogenic JEAALO CCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414942 555906379 /nfs/dbraw/zinc/90/63/79/555906379.db2.gz ZACOVXWMTDCVMI-IBGZPJMESA-N 1 2 450.499 2.117 50 0 biogenic JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccccc1OC(F)F ZINC000015638091 555921037 /nfs/dbraw/zinc/92/10/37/555921037.db2.gz DNAUJGJNFGGEDU-UHFFFAOYSA-N 1 2 455.483 2.485 50 0 JEAALO CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851411 555957626 /nfs/dbraw/zinc/95/76/26/555957626.db2.gz HBHYRXDNAPUHQF-FQEVSTJZSA-N 1 2 456.518 2.060 50 0 JEAALO CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851491 555957911 /nfs/dbraw/zinc/95/79/11/555957911.db2.gz UYZACCIRAYUMDI-NRFANRHFSA-N 1 2 470.545 2.306 50 0 JEAALO O=C(CN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 ZINC000022920283 555974074 /nfs/dbraw/zinc/97/40/74/555974074.db2.gz HWKMQXVFYLXTIV-UHFFFAOYSA-N 1 2 460.918 2.413 50 0 JEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCC[NH+]1CCN(c3ccccc3)CC1)c2=O ZINC000012415888 555977417 /nfs/dbraw/zinc/97/74/17/555977417.db2.gz QTVHFEZKNUBUHG-UHFFFAOYSA-N 1 2 495.605 2.174 50 0 JEAALO COc1ccc([C@@H](NC(=O)CN2CC[NH+](CC(=O)NC(C)(C)C)CC2)c2ccccc2)cc1 ZINC000022928962 555980924 /nfs/dbraw/zinc/98/09/24/555980924.db2.gz XJWWQCDKEPNVDG-VWLOTQADSA-N 1 2 452.599 2.433 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)CC2)cc1 ZINC000022936586 555989427 /nfs/dbraw/zinc/98/94/27/555989427.db2.gz VKNLJJOCKJNZQZ-UHFFFAOYSA-N 1 2 492.686 2.162 50 0 JEAALO CC(=O)c1ccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022996719 555996721 /nfs/dbraw/zinc/99/67/21/555996721.db2.gz YPKHLUVSZKRPFV-UHFFFAOYSA-N 1 2 472.567 2.194 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)c2)CC1 ZINC000012529320 555999057 /nfs/dbraw/zinc/99/90/57/555999057.db2.gz OPIKJIZXIPENFV-UHFFFAOYSA-N 1 2 450.948 2.017 50 0 JEAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc(F)c(F)c1 ZINC000015823729 556012358 /nfs/dbraw/zinc/01/23/58/556012358.db2.gz MHMRTKWEBUNFEX-UHFFFAOYSA-N 1 2 450.511 2.073 50 0 JEAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cncn1-c1ccc(F)cc1 ZINC000012547907 556025087 /nfs/dbraw/zinc/02/50/87/556025087.db2.gz MGTGBGLUNKNVPR-UHFFFAOYSA-N 1 2 487.557 2.264 50 0 JEAALO CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000012552637 556035917 /nfs/dbraw/zinc/03/59/17/556035917.db2.gz YPDKXWJTXDFVAT-UHFFFAOYSA-N 1 2 456.612 2.495 50 0 JEAALO O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](C[C@H](O)COCc2cccs2)CC1 ZINC000023388164 556050919 /nfs/dbraw/zinc/05/09/19/556050919.db2.gz ZDVQBNVYEFIUKR-INIZCTEOSA-N 1 2 475.430 2.395 50 0 JEAALO O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](C[C@@H](O)COCc2cccs2)CC1 ZINC000023388162 556050950 /nfs/dbraw/zinc/05/09/50/556050950.db2.gz ZDVQBNVYEFIUKR-MRXNPFEDSA-N 1 2 475.430 2.395 50 0 JEAALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000023388699 556051390 /nfs/dbraw/zinc/05/13/90/556051390.db2.gz OPHVPGDGVAQRRG-KRWDZBQOSA-N 1 2 473.364 2.334 50 0 JEAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)CC1 ZINC000023462554 556073071 /nfs/dbraw/zinc/07/30/71/556073071.db2.gz KIIYZUNQJAJEEV-UHFFFAOYSA-N 1 2 495.543 2.164 50 0 JEAALO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000015942834 556077923 /nfs/dbraw/zinc/07/79/23/556077923.db2.gz KKQDJVXQLSYNRQ-UHFFFAOYSA-N 1 2 452.552 2.048 50 0 JEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000012594008 556089212 /nfs/dbraw/zinc/08/92/12/556089212.db2.gz YCBMOXYJTPDEEF-JOCHJYFZSA-N 1 2 461.559 2.127 50 0 JEAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000023865572 556094152 /nfs/dbraw/zinc/09/41/52/556094152.db2.gz NVSRYUDLKLOZIY-FQEVSTJZSA-N 1 2 463.625 2.339 50 0 JEAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023866739 556095126 /nfs/dbraw/zinc/09/51/26/556095126.db2.gz APPYHUOEJZEVDQ-LJQANCHMSA-N 1 2 479.002 2.150 50 0 JEAALO Cc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000023934870 556101437 /nfs/dbraw/zinc/10/14/37/556101437.db2.gz ANOSLROUMLOLFO-UHFFFAOYSA-N 1 2 466.567 2.444 50 0 JEAALO O=C(CSc1nnnn1CCc1cccs1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024107626 556121983 /nfs/dbraw/zinc/12/19/83/556121983.db2.gz LTKYMMHSAYNICN-UHFFFAOYSA-N 1 2 458.613 2.218 50 0 JEAALO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000024179006 556125507 /nfs/dbraw/zinc/12/55/07/556125507.db2.gz SIABDIVJODNAKJ-QHCPKHFHSA-N 1 2 462.550 2.331 50 0 JEAALO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)c(OC)c1 ZINC000012907415 556126200 /nfs/dbraw/zinc/12/62/00/556126200.db2.gz HBJGRPRJSUOMCO-LJQANCHMSA-N 1 2 453.495 2.392 50 0 JEAALO C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024378979 556130238 /nfs/dbraw/zinc/13/02/38/556130238.db2.gz ORXDKWISRCETNU-INIZCTEOSA-N 1 2 451.976 2.155 50 0 JEAALO COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCn2c(C)[nH+]c3ccccc32)c1 ZINC000024382171 556130322 /nfs/dbraw/zinc/13/03/22/556130322.db2.gz AHYDFBICIPLNNG-UHFFFAOYSA-N 1 2 450.948 2.353 50 0 JEAALO C[C@]1(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)NC(=O)NC1=O ZINC000012914434 556133694 /nfs/dbraw/zinc/13/36/94/556133694.db2.gz VUXJTUSYKBTXMB-RUZDIDTESA-N 1 2 480.590 2.270 50 0 JEAALO COCCNS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000024873361 556161789 /nfs/dbraw/zinc/16/17/89/556161789.db2.gz VMKRCDZPAFRJGX-UHFFFAOYSA-N 1 2 451.976 2.223 50 0 JEAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)c(OC)c1OC ZINC000024971506 556166000 /nfs/dbraw/zinc/16/60/00/556166000.db2.gz ZZICVLDZCZCFEV-UHFFFAOYSA-N 1 2 482.581 2.361 50 0 JEAALO Cc1cc(C)cc(-n2nnnc2SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c1 ZINC000025572491 556221855 /nfs/dbraw/zinc/22/18/55/556221855.db2.gz RLHQJQPDRTWCDL-NRFANRHFSA-N 1 2 452.584 2.388 50 0 JEAALO Cc1cc(C)cc(-n2nnnc2SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c1 ZINC000025572491 556221857 /nfs/dbraw/zinc/22/18/57/556221857.db2.gz RLHQJQPDRTWCDL-NRFANRHFSA-N 1 2 452.584 2.388 50 0 JEAALO CCCc1cc(N2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OCC)cc4)C3=O)CC2)nc(C)[nH+]1 ZINC000018217977 556312507 /nfs/dbraw/zinc/31/25/07/556312507.db2.gz GYJHLKVILJJTJL-OAQYLSRUSA-N 1 2 465.554 2.368 50 0 JEAALO COc1ccc([C@H](NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c2[nH+]ccn2C)cc1 ZINC000029132993 556347644 /nfs/dbraw/zinc/34/76/44/556347644.db2.gz FUXXAYYRLFDTGZ-QHCPKHFHSA-N 1 2 461.522 2.191 50 0 JEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000029980857 556361240 /nfs/dbraw/zinc/36/12/40/556361240.db2.gz YLOJUISWMSOHLT-FCHUYYIVSA-N 1 2 457.571 2.117 50 0 JEAALO COc1cc(OC)cc([C@@H](NC(=O)CN(C)S(=O)(=O)c2cccs2)c2[nH+]ccn2C)c1 ZINC000029987296 556361781 /nfs/dbraw/zinc/36/17/81/556361781.db2.gz IOBKTJAYWQICOL-LJQANCHMSA-N 1 2 464.569 2.025 50 0 JEAALO O=C(Nc1ccc(I)cc1C(=O)NCC[NH+]1CCOCC1)c1cccnc1 ZINC000019720188 556361931 /nfs/dbraw/zinc/36/19/31/556361931.db2.gz CBNRPCRYSLJRDM-UHFFFAOYSA-N 1 2 480.306 2.001 50 0 JEAALO COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CC[NH+]3CCOCC3)C2=S)cc1 ZINC000019809763 556380573 /nfs/dbraw/zinc/38/05/73/556380573.db2.gz XFNSJLLMEBBBBJ-OAQYLSRUSA-N 1 2 486.569 2.497 50 0 JEAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 ZINC000019817485 556383915 /nfs/dbraw/zinc/38/39/15/556383915.db2.gz AZFWZEXPVLFQCK-HXUWFJFHSA-N 1 2 477.521 2.056 50 0 JEAALO CCCn1c(CSc2nc(N)cc(C)[nH+]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000032724121 556476194 /nfs/dbraw/zinc/47/61/94/556476194.db2.gz UVKPNSDRKMRIEE-UHFFFAOYSA-N 1 2 462.601 2.440 50 0 JEAALO COc1cc(C)c(C[NH+]2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)cc1OC ZINC000032811017 556501885 /nfs/dbraw/zinc/50/18/85/556501885.db2.gz IRYKRFDCHFIRKH-UHFFFAOYSA-N 1 2 472.567 2.140 50 0 JEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)N1CC[NH+](C3CCCCC3)CC1)c2=O ZINC000032959233 556575808 /nfs/dbraw/zinc/57/58/08/556575808.db2.gz MLDJQIPEKVCUNV-UHFFFAOYSA-N 1 2 458.584 2.339 50 0 JEAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022924336 563017373 /nfs/dbraw/zinc/01/73/73/563017373.db2.gz COCOQEUBKZEMCY-OUZREKFBSA-N 1 2 498.649 2.366 50 0 JEAALO O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945220 563206278 /nfs/dbraw/zinc/20/62/78/563206278.db2.gz LZESMRWYRGBZJR-OAQYLSRUSA-N 1 2 476.533 2.304 50 0 JEAALO CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)CC1 ZINC000032962531 569603029 /nfs/dbraw/zinc/60/30/29/569603029.db2.gz IQMKRNKZNMZKDG-UHFFFAOYSA-N 1 2 478.018 2.024 50 0 JEAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000032970962 569603507 /nfs/dbraw/zinc/60/35/07/569603507.db2.gz WSOSJCNPLQKFSX-GOSISDBHSA-N 1 2 453.568 2.299 50 0 JEAALO C[C@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)Nc1nnc(Cc2ccccc2)s1 ZINC000061718824 569609080 /nfs/dbraw/zinc/60/90/80/569609080.db2.gz UVJLRHFUJPTVHV-INIZCTEOSA-N 1 2 451.556 2.383 50 0 JEAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)nc1)N1CCOCC1 ZINC000033010753 569616920 /nfs/dbraw/zinc/61/69/20/569616920.db2.gz GGDZGBMCJJJBSB-UHFFFAOYSA-N 1 2 459.597 2.034 50 0 JEAALO COc1ccccc1CN1CCO[C@H](C[NH+]2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1 ZINC000034691787 569646343 /nfs/dbraw/zinc/64/63/43/569646343.db2.gz SQUUSOSWOQGPLB-JOCHJYFZSA-N 1 2 499.608 2.380 50 0 JEAALO COc1ccccc1C[N@@H+]1CCO[C@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1 ZINC000034691787 569646344 /nfs/dbraw/zinc/64/63/44/569646344.db2.gz SQUUSOSWOQGPLB-JOCHJYFZSA-N 1 2 499.608 2.380 50 0 JEAALO COc1ccccc1C[N@H+]1CCO[C@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1 ZINC000034691787 569646345 /nfs/dbraw/zinc/64/63/45/569646345.db2.gz SQUUSOSWOQGPLB-JOCHJYFZSA-N 1 2 499.608 2.380 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067285868 569683432 /nfs/dbraw/zinc/68/34/32/569683432.db2.gz XFEJZSXEYGPZLO-NRFANRHFSA-N 1 2 475.542 2.150 50 0 JEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OCC)CC1 ZINC000067285868 569683434 /nfs/dbraw/zinc/68/34/34/569683434.db2.gz XFEJZSXEYGPZLO-NRFANRHFSA-N 1 2 475.542 2.150 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286693 569684184 /nfs/dbraw/zinc/68/41/84/569684184.db2.gz IUFBYQVZUNQGOH-OAQYLSRUSA-N 1 2 475.542 2.104 50 0 JEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286693 569684186 /nfs/dbraw/zinc/68/41/86/569684186.db2.gz IUFBYQVZUNQGOH-OAQYLSRUSA-N 1 2 475.542 2.104 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)CCc1nc(-c2ccsc2)no1 ZINC000035399997 569690474 /nfs/dbraw/zinc/69/04/74/569690474.db2.gz DCFBMSPVPPTMJX-UHFFFAOYSA-N 1 2 491.595 2.314 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3cnc4c5ccccc5[nH]c4c3=O)CC2)c(OC)c1OC ZINC000035423466 569692992 /nfs/dbraw/zinc/69/29/92/569692992.db2.gz NSFMJIGKQAXINA-UHFFFAOYSA-N 1 2 491.548 2.248 50 0 JEAALO O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)C1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000070638065 569695509 /nfs/dbraw/zinc/69/55/09/569695509.db2.gz JMOMVXRYYIRBNE-UHFFFAOYSA-N 1 2 488.527 2.058 50 0 JEAALO O=C(CN1CC[NH+]([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1Cl ZINC000084519424 569709218 /nfs/dbraw/zinc/70/92/18/569709218.db2.gz PNZZWHUGQJVLOH-QHCPKHFHSA-N 1 2 456.974 2.496 50 0 JEAALO COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC[NH+]2CCOCC2)C(C)=O)cc1OC ZINC000035808981 569712166 /nfs/dbraw/zinc/71/21/66/569712166.db2.gz SDXDPGYXTSBYEY-UHFFFAOYSA-N 1 2 487.597 2.357 50 0 JEAALO O=C(CCn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2)NCC[NH+]1CCOCC1 ZINC000085875308 569715708 /nfs/dbraw/zinc/71/57/08/569715708.db2.gz DFTHETDFYFQQEZ-UHFFFAOYSA-N 1 2 471.561 2.413 50 0 biogenic JEAALO COCCNC(=O)C[NH+]1CCN(Cn2nc(Nc3ccccc3Cl)sc2=S)CC1 ZINC000089414615 569718392 /nfs/dbraw/zinc/71/83/92/569718392.db2.gz RYCUPNDXXYKCMA-UHFFFAOYSA-N 1 2 457.025 2.409 50 0 JEAALO CC(C)(C)NC(=O)C[NH+]1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000095356700 569722781 /nfs/dbraw/zinc/72/27/81/569722781.db2.gz LMLCYLUBCABWIZ-HHHXNRCGSA-N 1 2 477.609 2.166 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000035911099 569726384 /nfs/dbraw/zinc/72/63/84/569726384.db2.gz HOWNXBCTQMAEKK-ILBGXUMGSA-N 1 2 468.573 2.150 50 0 JEAALO CCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926278 569729496 /nfs/dbraw/zinc/72/94/96/569729496.db2.gz FVZKCMYQJNPTFF-UHFFFAOYSA-N 1 2 470.593 2.460 50 0 JEAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)CC1 ZINC000095924682 569729793 /nfs/dbraw/zinc/72/97/93/569729793.db2.gz TWJSAVMFXIMZRO-UHFFFAOYSA-N 1 2 480.656 2.182 50 0 JEAALO CCc1ccccc1NC(=O)CN1CC[NH+]([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1 ZINC000096905152 569743624 /nfs/dbraw/zinc/74/36/24/569743624.db2.gz BLRMODGISHWYNW-RUZDIDTESA-N 1 2 450.583 2.405 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1 ZINC000035991361 569744287 /nfs/dbraw/zinc/74/42/87/569744287.db2.gz JOGFLLVRDXMWLW-OAQYLSRUSA-N 1 2 459.543 2.484 50 0 JEAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3OC)NC(=O)N2CC)CC1 ZINC000036017186 569749355 /nfs/dbraw/zinc/74/93/55/569749355.db2.gz VSKLZSJKMUWRTR-JOCHJYFZSA-N 1 2 487.601 2.336 50 0 JEAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3OC)NC(=O)N2CC)CC1 ZINC000036017186 569749357 /nfs/dbraw/zinc/74/93/57/569749357.db2.gz VSKLZSJKMUWRTR-JOCHJYFZSA-N 1 2 487.601 2.336 50 0 JEAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000036387097 569774301 /nfs/dbraw/zinc/77/43/01/569774301.db2.gz OTQYAPKQFHZNCE-QUCCMNQESA-N 1 2 465.616 2.195 50 0 JEAALO O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000036593634 569777229 /nfs/dbraw/zinc/77/72/29/569777229.db2.gz PKNSMEYNPVFDCL-HXRGIAOBSA-N 1 2 476.533 2.288 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000106615369 569854441 /nfs/dbraw/zinc/85/44/41/569854441.db2.gz HULNCYQQVATLIX-HRAATJIYSA-N 1 2 475.542 2.150 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000106615369 569854442 /nfs/dbraw/zinc/85/44/42/569854442.db2.gz HULNCYQQVATLIX-HRAATJIYSA-N 1 2 475.542 2.150 50 0 JEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000106615369 569854443 /nfs/dbraw/zinc/85/44/43/569854443.db2.gz HULNCYQQVATLIX-HRAATJIYSA-N 1 2 475.542 2.150 50 0 JEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000106615369 569854444 /nfs/dbraw/zinc/85/44/44/569854444.db2.gz HULNCYQQVATLIX-HRAATJIYSA-N 1 2 475.542 2.150 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000169678951 569869460 /nfs/dbraw/zinc/86/94/60/569869460.db2.gz NSYSJNBYXLWVAR-UKILVPOCSA-N 1 2 450.583 2.011 50 0 JEAALO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000226498061 570038032 /nfs/dbraw/zinc/03/80/32/570038032.db2.gz CZOXMINWMNICNI-HZNUMKHLSA-N 1 2 451.866 2.500 50 0 JEAALO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000226498061 570038033 /nfs/dbraw/zinc/03/80/33/570038033.db2.gz CZOXMINWMNICNI-HZNUMKHLSA-N 1 2 451.866 2.500 50 0 JEAALO O=C(c1ccc2c(c1)OCO2)N(CC1CC1)C[C@H]1C[N@H+](C[C@H](O)COc2ccccc2)CCO1 ZINC000230150664 570045833 /nfs/dbraw/zinc/04/58/33/570045833.db2.gz JEZQKVRSYPBCAK-JTHBVZDNSA-N 1 2 468.550 2.408 50 0 JEAALO O=C(c1ccc2c(c1)OCO2)N(CC1CC1)C[C@H]1C[N@@H+](C[C@H](O)COc2ccccc2)CCO1 ZINC000230150664 570045835 /nfs/dbraw/zinc/04/58/35/570045835.db2.gz JEZQKVRSYPBCAK-JTHBVZDNSA-N 1 2 468.550 2.408 50 0 JEAALO COc1ccc([C@H](CC(=O)NCCn2cc[nH+]c2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263586799 570172045 /nfs/dbraw/zinc/17/20/45/570172045.db2.gz YCKASZKFBLLSJF-INIZCTEOSA-N 1 2 457.483 2.215 50 0 biogenic JEAALO COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCC(C)(C)[NH+]3CCOCC3)c2C)n1 ZINC000299799643 570177461 /nfs/dbraw/zinc/17/74/61/570177461.db2.gz TWRXSQZOALTXNT-UHFFFAOYSA-N 1 2 450.543 2.487 50 0 JEAALO O=C1C[C@H]([NH+]2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000001069277 194015644 /nfs/dbraw/zinc/01/56/44/194015644.db2.gz YDHGLUJJXIHFGR-QFIPXVFZSA-N 1 2 486.569 2.064 50 0 JEAALO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552297 194392271 /nfs/dbraw/zinc/39/22/71/194392271.db2.gz YNLHSCNDKQVZDZ-LEWJYISDSA-N 1 2 450.495 2.148 50 0 JEAALO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552297 194392273 /nfs/dbraw/zinc/39/22/73/194392273.db2.gz YNLHSCNDKQVZDZ-LEWJYISDSA-N 1 2 450.495 2.148 50 0 JEAALO COc1ccc(C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000009129907 194559726 /nfs/dbraw/zinc/55/97/26/194559726.db2.gz QAOWWIGDOHRHIG-QGZVFWFLSA-N 1 2 470.551 2.393 50 0 JEAALO O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009950174 195033074 /nfs/dbraw/zinc/03/30/74/195033074.db2.gz JVMZUHAOOVONPU-UHFFFAOYSA-N 1 2 475.640 2.482 50 0 JEAALO CN(CC(=O)Nc1ccccc1Br)C(=O)C[NH+]1CCN(c2ccccc2O)CC1 ZINC000012608317 195052864 /nfs/dbraw/zinc/05/28/64/195052864.db2.gz LNOVGSGQAXQHRK-UHFFFAOYSA-N 1 2 461.360 2.374 50 0 JEAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)nc1 ZINC000012679467 195083614 /nfs/dbraw/zinc/08/36/14/195083614.db2.gz RLSSBGAPQPUQNX-UHFFFAOYSA-N 1 2 457.600 2.041 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000012850626 195154525 /nfs/dbraw/zinc/15/45/25/195154525.db2.gz VIISGNRUMCAZIO-KBXCAEBGSA-N 1 2 467.448 2.334 50 0 JEAALO CCn1c(=O)c(C(=O)C[N@H+](CC)C[C@@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000012901013 195177219 /nfs/dbraw/zinc/17/72/19/195177219.db2.gz UELLSUBSOJPORN-LJQANCHMSA-N 1 2 478.549 2.005 50 0 JEAALO CCn1c(=O)c(C(=O)C[N@@H+](CC)C[C@@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000012901013 195177222 /nfs/dbraw/zinc/17/72/22/195177222.db2.gz UELLSUBSOJPORN-LJQANCHMSA-N 1 2 478.549 2.005 50 0 JEAALO COc1cc(-n2c(C)nc3cc(C(=O)NCC[NH+]4CCOCC4)ccc32)cc(OC)c1OC ZINC000020757851 195216351 /nfs/dbraw/zinc/21/63/51/195216351.db2.gz OCEBEZGKCFQQED-UHFFFAOYSA-N 1 2 454.527 2.422 50 0 JEAALO C[C@]1(C2CCN(C(=O)c3ccc(-c4ccco4)cc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020781767 195225004 /nfs/dbraw/zinc/22/50/04/195225004.db2.gz SFYQZKHQBBGNHA-AREMUKBSSA-N 1 2 480.565 2.442 50 0 JEAALO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000021323873 195294389 /nfs/dbraw/zinc/29/43/89/195294389.db2.gz CHUBNPHYFNPRJF-UHFFFAOYSA-N 1 2 461.360 2.340 50 0 JEAALO CC(C)Cn1c2nnc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000035478645 519490790 /nfs/dbraw/zinc/49/07/90/519490790.db2.gz OSNLGLOTSVAQKE-UHFFFAOYSA-N 1 2 465.583 2.438 50 0 JEAALO CCOc1ccc(N([C@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000016213740 521030760 /nfs/dbraw/zinc/03/07/60/521030760.db2.gz ZQXYNAHSKQREMC-GOSISDBHSA-N 1 2 489.594 2.313 50 0 JEAALO CC1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2S(=O)(=O)N2CCC(C)CC2)CC1 ZINC000033053332 521038758 /nfs/dbraw/zinc/03/87/58/521038758.db2.gz FJLJGYNREDGKPU-UHFFFAOYSA-N 1 2 492.686 2.406 50 0 JEAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022793185 521546660 /nfs/dbraw/zinc/54/66/60/521546660.db2.gz VCEZQIQQZILEGH-RUZDIDTESA-N 1 2 466.582 2.242 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@H+](CCCOC)C[C@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206681 521618180 /nfs/dbraw/zinc/61/81/80/521618180.db2.gz RJYXDWKTXAJTKL-HNNXBMFYSA-N 1 2 469.604 2.484 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@@H+](CCCOC)C[C@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206681 521618183 /nfs/dbraw/zinc/61/81/83/521618183.db2.gz RJYXDWKTXAJTKL-HNNXBMFYSA-N 1 2 469.604 2.484 50 0 JEAALO CCCn1c(=O)c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)cc2[nH]c1=S ZINC000023212028 521633400 /nfs/dbraw/zinc/63/34/00/521633400.db2.gz FHDFDQPZLMIZIJ-UHFFFAOYSA-N 1 2 457.600 2.041 50 0 JEAALO COCc1c(C(=O)NCC[NH+]2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000014962272 522899251 /nfs/dbraw/zinc/89/92/51/522899251.db2.gz IYTNFEYVCIFMJH-UHFFFAOYSA-N 1 2 462.554 2.026 50 0 JEAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@H](O)COc1ccccc1C ZINC000036207504 523777287 /nfs/dbraw/zinc/77/72/87/523777287.db2.gz GCVRICISTYEZFT-INIZCTEOSA-N 1 2 475.567 2.276 50 0 JEAALO COCC[N@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@H](O)COc1ccccc1C ZINC000036207504 523777293 /nfs/dbraw/zinc/77/72/93/523777293.db2.gz GCVRICISTYEZFT-INIZCTEOSA-N 1 2 475.567 2.276 50 0 JEAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCC(N)=O)n23)C1 ZINC000020358604 523995015 /nfs/dbraw/zinc/99/50/15/523995015.db2.gz IKYATLFCNOKWFH-UHFFFAOYSA-N 1 2 460.972 2.314 50 0 JEAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCC(N)=O)n23)C1 ZINC000020358604 523995018 /nfs/dbraw/zinc/99/50/18/523995018.db2.gz IKYATLFCNOKWFH-UHFFFAOYSA-N 1 2 460.972 2.314 50 0 JEAALO Cc1cccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)c1 ZINC000033273509 524161712 /nfs/dbraw/zinc/16/17/12/524161712.db2.gz FAEYJWZLJYBTJM-UHFFFAOYSA-N 1 2 477.565 2.422 50 0 JEAALO COc1ccc(NC(=O)c2nnc(COCC(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc1 ZINC000033256907 524658329 /nfs/dbraw/zinc/65/83/29/524658329.db2.gz JCGGQLUOBKLYHJ-UHFFFAOYSA-N 1 2 468.539 2.059 50 0 JEAALO COc1ccc(OC)c(C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)c1 ZINC000022798758 524826454 /nfs/dbraw/zinc/82/64/54/524826454.db2.gz JUGGDMSBCQQIOR-UHFFFAOYSA-N 1 2 452.555 2.352 50 0 JEAALO Cc1ccc(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000022792322 525053094 /nfs/dbraw/zinc/05/30/94/525053094.db2.gz HPGWMWJIWPKLHP-VMPITWQZSA-N 1 2 498.649 2.285 50 0 JEAALO COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CC[NH+](CC(=O)N(C)C)CC2)cc1OC ZINC000022808122 525407124 /nfs/dbraw/zinc/40/71/24/525407124.db2.gz KVOISBHRKFBEGV-HXUWFJFHSA-N 1 2 499.637 2.149 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260142 526317305 /nfs/dbraw/zinc/31/73/05/526317305.db2.gz SGGDKUVQEVLHCY-UHFFFAOYSA-N 1 2 469.977 2.110 50 0 JEAALO O=C(NCCN1CCOCC1)Nc1ccc(-c2ccc(NC(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000030836124 526318076 /nfs/dbraw/zinc/31/80/76/526318076.db2.gz IWYJLLNNGOWEDE-UHFFFAOYSA-N 1 2 496.612 2.261 50 0 JEAALO Cc1csc([C@](O)(CC(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C)CC2)C(F)(F)F)n1 ZINC000048333495 526447033 /nfs/dbraw/zinc/44/70/33/526447033.db2.gz WZLGPTIXALOFAD-DNVCBOLYSA-N 1 2 462.538 2.137 50 0 JEAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022802951 527544981 /nfs/dbraw/zinc/54/49/81/527544981.db2.gz MBNIKIUVDJIEPH-UHFFFAOYSA-N 1 2 452.603 2.448 50 0 JEAALO O=C(NCCCN1CCCC1=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256395 527662990 /nfs/dbraw/zinc/66/29/90/527662990.db2.gz LJNKXFGVUWXIJX-HSZRJFAPSA-N 1 2 458.578 2.271 50 0 JEAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c1O)[NH2+]CC2 ZINC000002129723 554059502 /nfs/dbraw/zinc/05/95/02/554059502.db2.gz ZWLPLTVHVCFZHQ-GOSISDBHSA-N 1 2 474.311 2.246 50 0 biogenic JEAALO O=C(c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000004791618 554479787 /nfs/dbraw/zinc/47/97/87/554479787.db2.gz IMJQIIJKKNMUTG-UHFFFAOYSA-N 1 2 455.518 2.290 50 0 JEAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008898363 554788900 /nfs/dbraw/zinc/78/89/00/554788900.db2.gz VUURYRXENYJWQM-UHFFFAOYSA-N 1 2 451.512 2.194 50 0 JEAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009126038 554919309 /nfs/dbraw/zinc/91/93/09/554919309.db2.gz SYIDVCUPTGWRMX-UHFFFAOYSA-N 1 2 494.602 2.441 50 0 JEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000009155193 554945191 /nfs/dbraw/zinc/94/51/91/554945191.db2.gz QVMOZOVNDKPIEB-KBMIEXCESA-N 1 2 464.522 2.483 50 0 JEAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000009155193 554945194 /nfs/dbraw/zinc/94/51/94/554945194.db2.gz QVMOZOVNDKPIEB-KBMIEXCESA-N 1 2 464.522 2.483 50 0 JEAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Cl)cc1)C(=O)N2)NCc1ccc2c(c1)OCO2 ZINC000009526841 555320584 /nfs/dbraw/zinc/32/05/84/555320584.db2.gz QCDPDCUAANACOZ-UHFFFAOYSA-N 1 2 454.914 2.096 50 0 JEAALO O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000013164243 555364259 /nfs/dbraw/zinc/36/42/59/555364259.db2.gz CFFUUJVUUWWVLS-OAQYLSRUSA-N 1 2 492.605 2.466 50 0 JEAALO O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000013164243 555364263 /nfs/dbraw/zinc/36/42/63/555364263.db2.gz CFFUUJVUUWWVLS-OAQYLSRUSA-N 1 2 492.605 2.466 50 0 JEAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1ccsc1 ZINC000009780422 555500067 /nfs/dbraw/zinc/50/00/67/555500067.db2.gz PAABTRJWRPMDTM-UHFFFAOYSA-N 1 2 478.640 2.440 50 0 JEAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1ccsc1 ZINC000009780422 555500072 /nfs/dbraw/zinc/50/00/72/555500072.db2.gz PAABTRJWRPMDTM-UHFFFAOYSA-N 1 2 478.640 2.440 50 0 JEAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000019938272 555555726 /nfs/dbraw/zinc/55/57/26/555555726.db2.gz DDQXWYHEXATBQD-UHFFFAOYSA-N 1 2 471.579 2.466 50 0 JEAALO Cc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000019957136 555572038 /nfs/dbraw/zinc/57/20/38/555572038.db2.gz DROMIYRQSXOYST-UHFFFAOYSA-N 1 2 464.526 2.207 50 0 JEAALO Cc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1C ZINC000019973439 555575933 /nfs/dbraw/zinc/57/59/33/555575933.db2.gz IIWBKAIVFFOKNJ-UHFFFAOYSA-N 1 2 459.568 2.143 50 0 JEAALO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000020108801 555643908 /nfs/dbraw/zinc/64/39/08/555643908.db2.gz XHAYNEFWZWWULH-GOTSBHOMSA-N 1 2 455.530 2.201 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000013960888 555665235 /nfs/dbraw/zinc/66/52/35/555665235.db2.gz SKSZAFMKOOYQOG-QFIPXVFZSA-N 1 2 489.569 2.288 50 0 JEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OC)c(COC)c3)C2C(=O)OCC)CC1 ZINC000013960888 555665237 /nfs/dbraw/zinc/66/52/37/555665237.db2.gz SKSZAFMKOOYQOG-QFIPXVFZSA-N 1 2 489.569 2.288 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)CC2)cc1 ZINC000014095386 555687955 /nfs/dbraw/zinc/68/79/55/555687955.db2.gz HFFLRCOSERMIPH-JOCHJYFZSA-N 1 2 473.595 2.111 50 0 JEAALO CSc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CC[NH+](C)CC4)c(O)c3c2)c1 ZINC000020211966 555705003 /nfs/dbraw/zinc/70/50/03/555705003.db2.gz ASPCBKKYMXBONH-UHFFFAOYSA-N 1 2 472.592 2.438 50 0 JEAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)N1CC[NH+](CCO)CC1)S2 ZINC000020216002 555711763 /nfs/dbraw/zinc/71/17/63/555711763.db2.gz NGTMHCDHLPBKRC-HNNXBMFYSA-N 1 2 452.378 2.267 50 0 JEAALO C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000014189894 555728323 /nfs/dbraw/zinc/72/83/23/555728323.db2.gz DAKPOXORNDPOEV-MVHVFESUSA-N 1 2 485.606 2.372 50 0 JEAALO C[C@@H](NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 ZINC000014199228 555730713 /nfs/dbraw/zinc/73/07/13/555730713.db2.gz INPZNHYQVBONPI-CQSZACIVSA-N 1 2 468.564 2.432 50 0 JEAALO COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000020249517 555743782 /nfs/dbraw/zinc/74/37/82/555743782.db2.gz DQMFXBHSPURBSS-UHFFFAOYSA-N 1 2 450.586 2.115 50 0 JEAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000020356400 555786120 /nfs/dbraw/zinc/78/61/20/555786120.db2.gz NUCUGGIJXQXFJY-SFHVURJKSA-N 1 2 459.930 2.010 50 0 JEAALO CC(=O)Nc1ccc(C[N@@H+]2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)cc1 ZINC000014531375 555818735 /nfs/dbraw/zinc/81/87/35/555818735.db2.gz HXRGYBJXOFENQD-XMMPIXPASA-N 1 2 462.554 2.203 50 0 JEAALO CC(=O)Nc1ccc(C[N@H+]2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)cc1 ZINC000014531375 555818737 /nfs/dbraw/zinc/81/87/37/555818737.db2.gz HXRGYBJXOFENQD-XMMPIXPASA-N 1 2 462.554 2.203 50 0 JEAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014537954 555827720 /nfs/dbraw/zinc/82/77/20/555827720.db2.gz ZDVBHTOSNRXZST-XZOQPEGZSA-N 1 2 479.581 2.456 50 0 JEAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014537954 555827724 /nfs/dbraw/zinc/82/77/24/555827724.db2.gz ZDVBHTOSNRXZST-XZOQPEGZSA-N 1 2 479.581 2.456 50 0 JEAALO Cc1cnc(CNC(=O)c2cc(-c3ccccc3)cc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cn1 ZINC000014543695 555834714 /nfs/dbraw/zinc/83/47/14/555834714.db2.gz PLTBEENKSJYXPW-UHFFFAOYSA-N 1 2 465.579 2.318 50 0 JEAALO CC1CCN(c2nn3c(ncc(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3=O)s2)CC1 ZINC000020597875 555839672 /nfs/dbraw/zinc/83/96/72/555839672.db2.gz JYDHLVXHRBMBKQ-UHFFFAOYSA-N 1 2 496.593 2.074 50 0 JEAALO COc1ccc(C[N@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c(Cl)c1OC ZINC000020598404 555840293 /nfs/dbraw/zinc/84/02/93/555840293.db2.gz DZQOSERXIYEPEM-SFHVURJKSA-N 1 2 472.011 2.253 50 0 JEAALO COc1ccc(C[N@@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c(Cl)c1OC ZINC000020598404 555840296 /nfs/dbraw/zinc/84/02/96/555840296.db2.gz DZQOSERXIYEPEM-SFHVURJKSA-N 1 2 472.011 2.253 50 0 JEAALO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CC[NH+](CCO)CC4)c3C3CC3)ncc1CC2 ZINC000020600597 555841782 /nfs/dbraw/zinc/84/17/82/555841782.db2.gz AXOZLXSYIYMSOO-UHFFFAOYSA-N 1 2 474.565 2.064 50 0 JEAALO Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)C(C)C)cc1C ZINC000021521371 555851230 /nfs/dbraw/zinc/85/12/30/555851230.db2.gz DBOJWRHDGDHYGF-QFIPXVFZSA-N 1 2 460.600 2.154 50 0 JEAALO CN(Cc1[nH]cc[nH+]1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O ZINC000011909004 555855967 /nfs/dbraw/zinc/85/59/67/555855967.db2.gz BXIOXZREGJDXRH-RUZDIDTESA-N 1 2 461.522 2.319 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@H+](Cc3cccc(C)n3)C2)nn1 ZINC000015068895 555868798 /nfs/dbraw/zinc/86/87/98/555868798.db2.gz FHLKMXZJBWHHPQ-UNMCSNQZSA-N 1 2 466.517 2.082 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@@H+](Cc3cccc(C)n3)C2)nn1 ZINC000015068895 555868799 /nfs/dbraw/zinc/86/87/99/555868799.db2.gz FHLKMXZJBWHHPQ-UNMCSNQZSA-N 1 2 466.517 2.082 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2NC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022069614 555869667 /nfs/dbraw/zinc/86/96/67/555869667.db2.gz BKPUOEWBPXZFPP-QHCPKHFHSA-N 1 2 486.594 2.362 50 0 JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccccn4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414754 555906083 /nfs/dbraw/zinc/90/60/83/555906083.db2.gz AOJOWFUPVUDBIW-QFIPXVFZSA-N 1 2 499.531 2.302 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccccn4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414754 555906088 /nfs/dbraw/zinc/90/60/88/555906088.db2.gz AOJOWFUPVUDBIW-QFIPXVFZSA-N 1 2 499.531 2.302 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCc4ccccn4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414751 555906183 /nfs/dbraw/zinc/90/61/83/555906183.db2.gz AOJOWFUPVUDBIW-JOCHJYFZSA-N 1 2 499.531 2.302 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCc4ccccn4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414751 555906185 /nfs/dbraw/zinc/90/61/85/555906185.db2.gz AOJOWFUPVUDBIW-JOCHJYFZSA-N 1 2 499.531 2.302 50 0 biogenic JEAALO CCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414940 555906557 /nfs/dbraw/zinc/90/65/57/555906557.db2.gz ZACOVXWMTDCVMI-LJQANCHMSA-N 1 2 450.499 2.117 50 0 biogenic JEAALO CCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414940 555906559 /nfs/dbraw/zinc/90/65/59/555906559.db2.gz ZACOVXWMTDCVMI-LJQANCHMSA-N 1 2 450.499 2.117 50 0 biogenic JEAALO CCN(CC)C(=O)c1ccccc1-n1nnnc1[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000015415080 555906884 /nfs/dbraw/zinc/90/68/84/555906884.db2.gz VEVHUSBNABIZQP-HXUWFJFHSA-N 1 2 464.526 2.459 50 0 biogenic JEAALO CCN(CC)C(=O)c1ccccc1-n1nnnc1[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000015415080 555906885 /nfs/dbraw/zinc/90/68/85/555906885.db2.gz VEVHUSBNABIZQP-HXUWFJFHSA-N 1 2 464.526 2.459 50 0 biogenic JEAALO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CC[NH+](Cc2ccncc2)CC1 ZINC000022312670 555920573 /nfs/dbraw/zinc/92/05/73/555920573.db2.gz ZXFQXLDZAYMGPZ-QHCPKHFHSA-N 1 2 482.581 2.455 50 0 JEAALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000022358417 555925491 /nfs/dbraw/zinc/92/54/91/555925491.db2.gz DFHNBFDTAWVPMD-HKUYNNGSSA-N 1 2 488.635 2.099 50 0 JEAALO COc1ccc(N2C[C@H](NC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1OC ZINC000022664663 555941509 /nfs/dbraw/zinc/94/15/09/555941509.db2.gz GTLUXRIOTNPIKP-GOSISDBHSA-N 1 2 482.537 2.065 50 0 JEAALO O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851473 555957950 /nfs/dbraw/zinc/95/79/50/555957950.db2.gz RSBLEWGGTOZVAU-QFIPXVFZSA-N 1 2 494.523 2.443 50 0 JEAALO CCOc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1 ZINC000022908856 555965607 /nfs/dbraw/zinc/96/56/07/555965607.db2.gz KTZJAHUBVBMFHO-UHFFFAOYSA-N 1 2 458.584 2.194 50 0 JEAALO COc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1 ZINC000022909082 555966446 /nfs/dbraw/zinc/96/64/46/555966446.db2.gz OXJVLMPUBAIUFW-UHFFFAOYSA-N 1 2 458.584 2.194 50 0 JEAALO CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1 ZINC000022909129 555966917 /nfs/dbraw/zinc/96/69/17/555966917.db2.gz IMQCAIDDBVYXCV-UHFFFAOYSA-N 1 2 470.595 2.388 50 0 JEAALO Cc1cc(I)ccc1NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000022915246 555969726 /nfs/dbraw/zinc/96/97/26/555969726.db2.gz RDYNCPPWQKBEIE-UHFFFAOYSA-N 1 2 484.382 2.168 50 0 JEAALO COCCNC(=O)CN1CC[NH+](Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1 ZINC000022917108 555970578 /nfs/dbraw/zinc/97/05/78/555970578.db2.gz PAAAXFRVFZAJDV-UHFFFAOYSA-N 1 2 463.582 2.428 50 0 JEAALO Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022917258 555970968 /nfs/dbraw/zinc/97/09/68/555970968.db2.gz UABYGOWWLLOAEB-IBGZPJMESA-N 1 2 452.555 2.327 50 0 JEAALO CCCn1c(CCC(=O)NC[C@@H](c2ccccc2)[NH+]2CCOCC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000023099860 556008134 /nfs/dbraw/zinc/00/81/34/556008134.db2.gz DLFIYKXRXPWNGE-QHCPKHFHSA-N 1 2 499.637 2.216 50 0 JEAALO COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CC[N@H+](Cc1cnn(C)c1)CC2 ZINC000023128797 556018016 /nfs/dbraw/zinc/01/80/16/556018016.db2.gz VMPYEOVKHVSLLT-UHFFFAOYSA-N 1 2 454.502 2.187 50 0 JEAALO COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CC[N@@H+](Cc1cnn(C)c1)CC2 ZINC000023128797 556018018 /nfs/dbraw/zinc/01/80/18/556018018.db2.gz VMPYEOVKHVSLLT-UHFFFAOYSA-N 1 2 454.502 2.187 50 0 JEAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(NC(=O)C2CC2)cc1 ZINC000023147182 556023173 /nfs/dbraw/zinc/02/31/73/556023173.db2.gz KCCKAORCSZDLSX-KRWDZBQOSA-N 1 2 470.595 2.462 50 0 JEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000012549444 556029206 /nfs/dbraw/zinc/02/92/06/556029206.db2.gz XNVZUHRSXUJEDH-LJQANCHMSA-N 1 2 457.600 2.405 50 0 JEAALO CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)C1=O ZINC000023254197 556035584 /nfs/dbraw/zinc/03/55/84/556035584.db2.gz VBIHDZAHJSDDGD-VWLOTQADSA-N 1 2 473.593 2.351 50 0 JEAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012567436 556066524 /nfs/dbraw/zinc/06/65/24/556066524.db2.gz YNHCHOGYVTZZQE-UHFFFAOYSA-N 1 2 477.565 2.040 50 0 JEAALO O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000012582773 556080104 /nfs/dbraw/zinc/08/01/04/556080104.db2.gz KLIBWJGFXFKNSK-VXLYETTFSA-N 1 2 484.622 2.076 50 0 JEAALO O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023642153 556081616 /nfs/dbraw/zinc/08/16/16/556081616.db2.gz YVSMEBXGKALLQB-LJQANCHMSA-N 1 2 463.625 2.372 50 0 JEAALO C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000023701802 556084307 /nfs/dbraw/zinc/08/43/07/556084307.db2.gz VGPKBJKLDJIUOQ-QYBDOPJKSA-N 1 2 468.598 2.403 50 0 JEAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023866734 556095223 /nfs/dbraw/zinc/09/52/23/556095223.db2.gz APPYHUOEJZEVDQ-IBGZPJMESA-N 1 2 479.002 2.150 50 0 JEAALO O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000023873033 556096241 /nfs/dbraw/zinc/09/62/41/556096241.db2.gz TXSDGKIUNMJZOL-IBGZPJMESA-N 1 2 479.002 2.150 50 0 JEAALO CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000023989533 556113787 /nfs/dbraw/zinc/11/37/87/556113787.db2.gz MTJRLNYHCBHFCG-AIADIJKESA-N 1 2 470.595 2.169 50 0 JEAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)c(Cl)c1 ZINC000016248272 556131081 /nfs/dbraw/zinc/13/10/81/556131081.db2.gz BXFYETBFGWYLOJ-UHFFFAOYSA-N 1 2 483.949 2.318 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccccc3SC[C@]3(C)NC(=O)NC3=O)CC2)cc1 ZINC000012914465 556133651 /nfs/dbraw/zinc/13/36/51/556133651.db2.gz QEHQUCQITLOFQZ-VWLOTQADSA-N 1 2 498.605 2.222 50 0 JEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)CNC(=O)c2ccc(Br)o2)cc1 ZINC000016829278 556162725 /nfs/dbraw/zinc/16/27/25/556162725.db2.gz LJKBSOPPXXLTFN-INIZCTEOSA-N 1 2 450.333 2.270 50 0 JEAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc(Cl)c1OCC(N)=O ZINC000025139460 556180673 /nfs/dbraw/zinc/18/06/73/556180673.db2.gz NEUDGAJNCHRRIK-UHFFFAOYSA-N 1 2 459.930 2.106 50 0 JEAALO COc1cccc(NC(=O)CN(C)C(=O)C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000025151902 556192749 /nfs/dbraw/zinc/19/27/49/556192749.db2.gz IWHLCKGSZNLDOJ-UHFFFAOYSA-N 1 2 481.549 2.458 50 0 JEAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCCn3cc[nH+]c3)c12 ZINC000016993021 556197038 /nfs/dbraw/zinc/19/70/38/556197038.db2.gz GSYNOYXSIYBNOU-MRXNPFEDSA-N 1 2 468.539 2.376 50 0 JEAALO COc1ccc(CC(=O)Nc2cccc(Cn3cc[nH+]c3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000025169743 556201849 /nfs/dbraw/zinc/20/18/49/556201849.db2.gz SAXCTGLMSQTIKR-UHFFFAOYSA-N 1 2 470.551 2.142 50 0 JEAALO CC(C)C[N@@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)C1 ZINC000026957332 556266613 /nfs/dbraw/zinc/26/66/13/556266613.db2.gz FKUDLKMUCIXXIX-OAHLLOKOSA-N 1 2 475.398 2.174 50 0 JEAALO CC(C)C[N@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)C1 ZINC000026957332 556266615 /nfs/dbraw/zinc/26/66/15/556266615.db2.gz FKUDLKMUCIXXIX-OAHLLOKOSA-N 1 2 475.398 2.174 50 0 JEAALO Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000027307243 556276017 /nfs/dbraw/zinc/27/60/17/556276017.db2.gz GWEQKKGXJHVKMT-UHFFFAOYSA-N 1 2 453.996 2.367 50 0 JEAALO CS(=O)(=O)N1CCc2cc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)ccc21 ZINC000018121932 556290814 /nfs/dbraw/zinc/29/08/14/556290814.db2.gz UEQLHYJQJZMDPK-UHFFFAOYSA-N 1 2 463.987 2.499 50 0 JEAALO CC[C@H](c1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1Cc1ccccc1)[NH+](C)C ZINC000013102237 556303389 /nfs/dbraw/zinc/30/33/89/556303389.db2.gz OZKQWINFVNNHQP-MRXNPFEDSA-N 1 2 476.628 2.243 50 0 JEAALO CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1[nH+]cnc3c1cnn3-c1ccccc1)C2=O ZINC000013112264 556312737 /nfs/dbraw/zinc/31/27/37/556312737.db2.gz YEDOUVAFWIMJQX-UHFFFAOYSA-N 1 2 465.539 2.440 50 0 JEAALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000018222186 556312874 /nfs/dbraw/zinc/31/28/74/556312874.db2.gz CZOXMINWMNICNI-NSNOHRKYSA-N 1 2 451.866 2.500 50 0 JEAALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000018222186 556312878 /nfs/dbraw/zinc/31/28/78/556312878.db2.gz CZOXMINWMNICNI-NSNOHRKYSA-N 1 2 451.866 2.500 50 0 JEAALO O=S(=O)(NCC[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc2nsnc21 ZINC000019079899 556330215 /nfs/dbraw/zinc/33/02/15/556330215.db2.gz OHEXZJQXLQKSSN-UHFFFAOYSA-N 1 2 472.518 2.206 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 ZINC000019211332 556334251 /nfs/dbraw/zinc/33/42/51/556334251.db2.gz MEKUGYADNJINSE-UHFFFAOYSA-N 1 2 485.606 2.469 50 0 JEAALO O=C(Cc1noc2ccccc21)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000013128372 556347237 /nfs/dbraw/zinc/34/72/37/556347237.db2.gz PAOXRJSJIVXDDB-UHFFFAOYSA-N 1 2 458.540 2.010 50 0 JEAALO COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC[NH+]4CCOCC4)c3n2)cc1OC ZINC000019561491 556354220 /nfs/dbraw/zinc/35/42/20/556354220.db2.gz ZOFFPADEYOIRJY-UHFFFAOYSA-N 1 2 479.459 2.494 50 0 JEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000029980863 556361446 /nfs/dbraw/zinc/36/14/46/556361446.db2.gz YLOJUISWMSOHLT-FGZHOGPDSA-N 1 2 457.571 2.117 50 0 JEAALO COc1ccc([C@@H](CNC(=O)C[N@@H+]2CCCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc32)cc1 ZINC000030703502 556370333 /nfs/dbraw/zinc/37/03/33/556370333.db2.gz SOUUQCAEUIGHPK-JOCHJYFZSA-N 1 2 484.622 2.392 50 0 JEAALO COc1ccc([C@@H](CNC(=O)C[N@H+]2CCCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc32)cc1 ZINC000030703502 556370336 /nfs/dbraw/zinc/37/03/36/556370336.db2.gz SOUUQCAEUIGHPK-JOCHJYFZSA-N 1 2 484.622 2.392 50 0 JEAALO CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(CC[NH+]3CCOCC3)c3nc4ccccc4n32)cc1 ZINC000019817470 556383773 /nfs/dbraw/zinc/38/37/73/556383773.db2.gz NDANOOUABLZLPS-QFIPXVFZSA-N 1 2 476.537 2.243 50 0 JEAALO Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000032865887 556516127 /nfs/dbraw/zinc/51/61/27/556516127.db2.gz RJOCQOZBXNACOQ-UHFFFAOYSA-N 1 2 484.988 2.254 50 0 JEAALO COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/[NH+](C)C)C2)cc1 ZINC000049693983 563203129 /nfs/dbraw/zinc/20/31/29/563203129.db2.gz GCIRNVPFRNAYRK-IYPOZPNPSA-N 1 2 462.572 2.241 50 0 JEAALO COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)C(=O)NCCc2ccccc2)c2cccnc2)CC1 ZINC000056896216 563206192 /nfs/dbraw/zinc/20/61/92/563206192.db2.gz FWTMPVLQRXKXCB-VWLOTQADSA-N 1 2 487.604 2.429 50 0 JEAALO O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945512 569592763 /nfs/dbraw/zinc/59/27/63/569592763.db2.gz WKAHJJZSRAMLTI-OAQYLSRUSA-N 1 2 494.523 2.443 50 0 JEAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000056952702 569593421 /nfs/dbraw/zinc/59/34/21/569593421.db2.gz VJQDDARUUKRQPS-UHFFFAOYSA-N 1 2 466.492 2.072 50 0 JEAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667289 569640378 /nfs/dbraw/zinc/64/03/78/569640378.db2.gz AUXJZVHWTDSDFD-ZEQRLZLVSA-N 1 2 460.546 2.193 50 0 JEAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667289 569640380 /nfs/dbraw/zinc/64/03/80/569640380.db2.gz AUXJZVHWTDSDFD-ZEQRLZLVSA-N 1 2 460.546 2.193 50 0 JEAALO Cc1ccc(C(=O)N2CC[NH+](C[C@H]3CN(C(=O)c4ccc5c(c4)OCO5)CCO3)CC2)cc1 ZINC000034686016 569645102 /nfs/dbraw/zinc/64/51/02/569645102.db2.gz VBKNUJOCWWLIOP-NRFANRHFSA-N 1 2 451.523 2.023 50 0 JEAALO Cc1ccc(C(=O)N2CC[NH+](C[C@H]3CN(C(=O)c4cnc5ccccc5n4)CCO3)CC2)cc1 ZINC000034686022 569645197 /nfs/dbraw/zinc/64/51/97/569645197.db2.gz IHGYNMOQDYAGCJ-NRFANRHFSA-N 1 2 459.550 2.237 50 0 JEAALO O=C(c1ccccc1F)N(CC[NH+]1CCOCC1)C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CCO1 ZINC000034686225 569645199 /nfs/dbraw/zinc/64/51/99/569645199.db2.gz OBWXCJPEFUCSIX-LJQANCHMSA-N 1 2 491.510 2.420 50 0 JEAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)C[C@H]2CN(C(=O)Nc3ccccc3)CCO2)c1 ZINC000034692264 569646485 /nfs/dbraw/zinc/64/64/85/569646485.db2.gz IORSTFWJFHBVQX-DEOSSOPVSA-N 1 2 482.581 2.403 50 0 JEAALO COc1cccc(N2CCN(c3nnc(C(=O)NCC[NH+]4CCOCC4)c4ccccc43)CC2)c1 ZINC000034839541 569666906 /nfs/dbraw/zinc/66/69/06/569666906.db2.gz BUNQAPWXOJZELN-UHFFFAOYSA-N 1 2 476.581 2.027 50 0 JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(-c4nnc(N(C)C)o4)cc1)[N@H+](C)CC3)OCO2 ZINC000035139417 569675581 /nfs/dbraw/zinc/67/55/81/569675581.db2.gz AMKWZUASNQKWLN-GOSISDBHSA-N 1 2 476.497 2.093 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(-c4nnc(N(C)C)o4)cc1)[N@@H+](C)CC3)OCO2 ZINC000035139417 569675582 /nfs/dbraw/zinc/67/55/82/569675582.db2.gz AMKWZUASNQKWLN-GOSISDBHSA-N 1 2 476.497 2.093 50 0 biogenic JEAALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000035277693 569679284 /nfs/dbraw/zinc/67/92/84/569679284.db2.gz UISACBNBHCMZER-XLIONFOSSA-N 1 2 481.615 2.478 50 0 JEAALO O=C(CCn1cnc2c3cc(F)ccc3[nH]c2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035424009 569693029 /nfs/dbraw/zinc/69/30/29/569693029.db2.gz ACCXWNZJOBSLDZ-UHFFFAOYSA-N 1 2 477.496 2.480 50 0 JEAALO CCOc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)ccc1OCc1cccnc1 ZINC000071892545 569699183 /nfs/dbraw/zinc/69/91/83/569699183.db2.gz GREYUUHMKHSPRL-SFTDATJTSA-N 1 2 473.595 2.441 50 0 JEAALO C[NH+](C)Cc1nc(C2(NC(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)CCCCCC2)no1 ZINC000072273171 569701431 /nfs/dbraw/zinc/70/14/31/569701431.db2.gz SOOYFOAFHOFBPM-UHFFFAOYSA-N 1 2 488.614 2.391 50 0 JEAALO COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035718082 569708150 /nfs/dbraw/zinc/70/81/50/569708150.db2.gz PLCBMGILUHFVHS-UHFFFAOYSA-N 1 2 452.540 2.198 50 0 JEAALO O=C1C(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCC1=CCCCC1 ZINC000084459134 569709105 /nfs/dbraw/zinc/70/91/05/569709105.db2.gz HIEBMNVKFPQYQT-UHFFFAOYSA-N 1 2 454.527 2.172 50 0 JEAALO O=C(C[NH+]1CCN(c2cc(C(=O)N3CCOCC3)c3ccccc3n2)CC1)N1CCCCCC1 ZINC000095469622 569723313 /nfs/dbraw/zinc/72/33/13/569723313.db2.gz FBUOQCYSGFCNPH-UHFFFAOYSA-N 1 2 465.598 2.232 50 0 JEAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(F)cc3)NC(=O)N2CC)CC1 ZINC000035992901 569745198 /nfs/dbraw/zinc/74/51/98/569745198.db2.gz DBTMRQBZAFOJAO-OAQYLSRUSA-N 1 2 475.565 2.466 50 0 JEAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(F)cc3)NC(=O)N2CC)CC1 ZINC000035992901 569745200 /nfs/dbraw/zinc/74/52/00/569745200.db2.gz DBTMRQBZAFOJAO-OAQYLSRUSA-N 1 2 475.565 2.466 50 0 JEAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992927 569745223 /nfs/dbraw/zinc/74/52/23/569745223.db2.gz SKVNVMOLPLASEB-OAQYLSRUSA-N 1 2 457.575 2.327 50 0 JEAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992927 569745225 /nfs/dbraw/zinc/74/52/25/569745225.db2.gz SKVNVMOLPLASEB-OAQYLSRUSA-N 1 2 457.575 2.327 50 0 JEAALO Cc1ccccc1N1CC[NH+](CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)CC1 ZINC000097993270 569748797 /nfs/dbraw/zinc/74/87/97/569748797.db2.gz LWWOBBASXQLJRZ-RCCKNPSSSA-N 1 2 465.579 2.365 50 0 JEAALO O=C1CCCN1c1ccc(CN2C(=O)C[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000100143490 569753758 /nfs/dbraw/zinc/75/37/58/569753758.db2.gz DEXPSLKLBGYAIY-JOCHJYFZSA-N 1 2 450.514 2.402 50 0 JEAALO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C1=O)CC2 ZINC000100793609 569770235 /nfs/dbraw/zinc/77/02/35/569770235.db2.gz ZWXBPUOMKREOHB-KRWDZBQOSA-N 1 2 456.495 2.420 50 0 biogenic JEAALO COc1cc2c(cc1OC)C[N@H+]([C@H]1CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C1=O)CC2 ZINC000100793609 569770236 /nfs/dbraw/zinc/77/02/36/569770236.db2.gz ZWXBPUOMKREOHB-KRWDZBQOSA-N 1 2 456.495 2.420 50 0 biogenic JEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2)CC1 ZINC000036447704 569776110 /nfs/dbraw/zinc/77/61/10/569776110.db2.gz YJVBPXSZBJYDMH-UHFFFAOYSA-N 1 2 470.595 2.114 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@H](C(=O)N3CCOCC3)c3ccccc3)CC2)cc1 ZINC000037178526 569781471 /nfs/dbraw/zinc/78/14/71/569781471.db2.gz HWNWWWFNSQGVHR-QHCPKHFHSA-N 1 2 457.596 2.292 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+]([C@H](C(=O)N3CCOCC3)c3ccccc3)CC2)cc1 ZINC000037178526 569781472 /nfs/dbraw/zinc/78/14/72/569781472.db2.gz HWNWWWFNSQGVHR-QHCPKHFHSA-N 1 2 457.596 2.292 50 0 JEAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000039983197 569812852 /nfs/dbraw/zinc/81/28/52/569812852.db2.gz SIABDIVJODNAKJ-HSZRJFAPSA-N 1 2 462.550 2.331 50 0 JEAALO O=C(CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(N2CCCC[C@H]2CCO)[nH+]c1 ZINC000040150258 569819444 /nfs/dbraw/zinc/81/94/44/569819444.db2.gz GMSLNPCUUUIYEC-IBGZPJMESA-N 1 2 481.018 2.461 50 0 JEAALO COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)CC1 ZINC000049512398 569848073 /nfs/dbraw/zinc/84/80/73/569848073.db2.gz IJVVRSKWJUIVGA-UHFFFAOYSA-N 1 2 479.581 2.007 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COC(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680579 569870636 /nfs/dbraw/zinc/87/06/36/569870636.db2.gz MPDXQHXHTCDTBT-WOJBJXKFSA-N 1 2 462.509 2.281 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COC(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680579 569870637 /nfs/dbraw/zinc/87/06/37/569870637.db2.gz MPDXQHXHTCDTBT-WOJBJXKFSA-N 1 2 462.509 2.281 50 0 JEAALO CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000239415301 570051782 /nfs/dbraw/zinc/05/17/82/570051782.db2.gz UDQCJOWXMPDCJZ-WRVRXEDSSA-N 1 2 741.846 2.455 50 0 JEAALO CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000239415301 570051784 /nfs/dbraw/zinc/05/17/84/570051784.db2.gz UDQCJOWXMPDCJZ-WRVRXEDSSA-N 1 2 741.846 2.455 50 0 JEAALO CCOC(=O)C1=CNC(=O)C([C@@H](CC(=O)NCCc2c[nH+]c[nH]2)c2ccc3c(c2)OCO3)C1=O ZINC000253496544 570100241 /nfs/dbraw/zinc/10/02/41/570100241.db2.gz MJBACCJQHPATSX-HNNXBMFYSA-N 1 2 468.466 2.002 50 0 JEAALO CCOC(=O)C1=CNC(=O)C([C@@H](CC(=O)NCCc2c[nH]c[nH+]2)c2ccc3c(c2)OCO3)C1=O ZINC000253496544 570100242 /nfs/dbraw/zinc/10/02/42/570100242.db2.gz MJBACCJQHPATSX-HNNXBMFYSA-N 1 2 468.466 2.002 50 0 JEAALO COc1ccc([C@@H](CC(=O)NCCn2cc[nH+]c2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263586800 570172025 /nfs/dbraw/zinc/17/20/25/570172025.db2.gz YCKASZKFBLLSJF-MRXNPFEDSA-N 1 2 457.483 2.215 50 0 biogenic JEAALO CCn1ccc(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@H](c3ccc(OC)cc3)C4)CC2)n1 ZINC000263619628 570173590 /nfs/dbraw/zinc/17/35/90/570173590.db2.gz ZRLKFUXCNGIBPC-QHCPKHFHSA-N 1 2 465.558 2.169 50 0 JEAALO O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003361552 194300650 /nfs/dbraw/zinc/30/06/50/194300650.db2.gz GJUZEPDVPURTJO-UHFFFAOYSA-N 1 2 478.534 2.014 50 0 JEAALO CCOC(=O)C[C@@H](Nc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1)c1ccccc1Cl ZINC000004111150 194379682 /nfs/dbraw/zinc/37/96/82/194379682.db2.gz KZBGGLZPIXJGLN-GOSISDBHSA-N 1 2 476.965 2.305 50 0 JEAALO O=C(NC[C@H](c1cccs1)[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000012752107 195106234 /nfs/dbraw/zinc/10/62/34/195106234.db2.gz UISACBNBHCMZER-FXAWDEMLSA-N 1 2 481.615 2.478 50 0 JEAALO CS(=O)(=O)NCCc1ccc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000012795866 195136082 /nfs/dbraw/zinc/13/60/82/195136082.db2.gz SWDKCFBVRSWCFM-UHFFFAOYSA-N 1 2 466.003 2.269 50 0 JEAALO Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCCC[NH+]3CCOCC3)c(O)c2c1 ZINC000020677450 195202280 /nfs/dbraw/zinc/20/22/80/195202280.db2.gz YCTYKBSLMQPYGT-UHFFFAOYSA-N 1 2 498.605 2.114 50 0 JEAALO COc1ccc(-c2c(C)oc3cc(OCC(=O)N4CC[NH+](CCO)CC4)ccc3c2=O)cc1 ZINC000020650839 195196095 /nfs/dbraw/zinc/19/60/95/195196095.db2.gz KFWVWMKGXAYKFL-UHFFFAOYSA-N 1 2 452.507 2.292 50 0 biogenic JEAALO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000020766058 195221350 /nfs/dbraw/zinc/22/13/50/195221350.db2.gz SXIHJZHVIAJNLS-OAQYLSRUSA-N 1 2 482.002 2.207 50 0 JEAALO Cc1cc(C)n(Cc2cccc(C(=O)NCCc3nnc(SCC[NH+]4CCOCC4)n3C)c2)n1 ZINC000020780798 195224440 /nfs/dbraw/zinc/22/44/40/195224440.db2.gz PCZJRSDOWBORGW-UHFFFAOYSA-N 1 2 483.642 2.074 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CC[N@@H+](Cc1cccc(F)c1)CC2 ZINC000020915770 195246228 /nfs/dbraw/zinc/24/62/28/195246228.db2.gz UWKSQPWSXKPNRA-UHFFFAOYSA-N 1 2 453.518 2.071 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CC[N@H+](Cc1cccc(F)c1)CC2 ZINC000020915770 195246231 /nfs/dbraw/zinc/24/62/31/195246231.db2.gz UWKSQPWSXKPNRA-UHFFFAOYSA-N 1 2 453.518 2.071 50 0 JEAALO C[C@]1(C2CCN(C(=O)C=Cc3ccccc3Cl)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020999448 195265417 /nfs/dbraw/zinc/26/54/17/195265417.db2.gz SWLFSMNXQPOEFN-DGQXCUQSSA-N 1 2 474.989 2.235 50 0 JEAALO CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)N3CC[NH+](CC)CC3)o2)c1 ZINC000021128198 195280704 /nfs/dbraw/zinc/28/07/04/195280704.db2.gz HWZYAVZSZUWUMB-MRXNPFEDSA-N 1 2 481.644 2.412 50 0 JEAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1F ZINC000021264365 195292352 /nfs/dbraw/zinc/29/23/52/195292352.db2.gz HYCHFTCSTSIZQS-UHFFFAOYSA-N 1 2 450.511 2.073 50 0 JEAALO CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000021913068 195330952 /nfs/dbraw/zinc/33/09/52/195330952.db2.gz IJNCKBKPGQYOSS-UHFFFAOYSA-N 1 2 468.579 2.457 50 0 JEAALO O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCC[NH+]1CCN(c2ccccc2)CC1 ZINC000058084144 195364566 /nfs/dbraw/zinc/36/45/66/195364566.db2.gz CLRREDTWEIHJCR-OAQYLSRUSA-N 1 2 476.606 2.073 50 0 JEAALO CCOC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000096300833 130053885 /nfs/dbraw/zinc/05/38/85/130053885.db2.gz BFRJGOQCOHCDEP-OAHLLOKOSA-N 1 2 456.280 2.198 50 0 JEAALO COc1ccc(F)cc1C[NH+]1CCN(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)CC1 ZINC000096305645 130055133 /nfs/dbraw/zinc/05/51/33/130055133.db2.gz HCPRSKADQXFDJJ-RUZDIDTESA-N 1 2 484.528 2.148 50 0 JEAALO CC(C)COC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036204897 519755932 /nfs/dbraw/zinc/75/59/32/519755932.db2.gz KSROGYSEBQUUFI-MOPGFXCFSA-N 1 2 492.686 2.277 50 0 JEAALO CC(C)COC[C@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036155999 519757530 /nfs/dbraw/zinc/75/75/30/519757530.db2.gz WHHCBMRDDOENMO-GOSISDBHSA-N 1 2 478.659 2.031 50 0 JEAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(F)cc1Cl)CC2 ZINC000014991931 521780200 /nfs/dbraw/zinc/78/02/00/521780200.db2.gz GYSYVQMMWHRRDM-HNNXBMFYSA-N 1 2 491.947 2.343 50 0 JEAALO 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COC(=O)c1cc(N[C@@H]2c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc(C(=O)OC)c1 ZINC000020213432 555707840 /nfs/dbraw/zinc/70/78/40/555707840.db2.gz DNZUFTNGLSFAJZ-NRFANRHFSA-N 1 2 453.495 2.159 50 0 JEAALO COC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 ZINC000014252348 555754318 /nfs/dbraw/zinc/75/43/18/555754318.db2.gz SJYPBTKOCINELC-OAQYLSRUSA-N 1 2 476.595 2.145 50 0 JEAALO C[C@H](NC(=O)C(=O)N1CCOCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288762 555758699 /nfs/dbraw/zinc/75/86/99/555758699.db2.gz IYSSQAMQPBCDHA-UWJYYQICSA-N 1 2 460.575 2.114 50 0 JEAALO Cn1c2nnc(CCCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2c2ccsc2c1=O ZINC000020530600 555797698 /nfs/dbraw/zinc/79/76/98/555797698.db2.gz JPYMINLJAAPQTR-UHFFFAOYSA-N 1 2 494.577 2.039 50 0 JEAALO CC1CCN(c2ccc3nnc(CCC(=O)NCc4ccc(C[NH+]5CCOCC5)o4)n3n2)CC1 ZINC000020530504 555797745 /nfs/dbraw/zinc/79/77/45/555797745.db2.gz BPFSGBTXHRNKFD-UHFFFAOYSA-N 1 2 467.574 2.035 50 0 JEAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NC[C@H]3COCCO3)c21 ZINC000011790082 555825653 /nfs/dbraw/zinc/82/56/53/555825653.db2.gz BCPASTBOZWPIMI-KRWDZBQOSA-N 1 2 458.540 2.311 50 0 JEAALO C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O ZINC000014537749 555827375 /nfs/dbraw/zinc/82/73/75/555827375.db2.gz BBEIUGXIGUUDNP-QFWMQHCXSA-N 1 2 477.540 2.128 50 0 JEAALO C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O ZINC000014537749 555827378 /nfs/dbraw/zinc/82/73/78/555827378.db2.gz BBEIUGXIGUUDNP-QFWMQHCXSA-N 1 2 477.540 2.128 50 0 JEAALO CN(Cc1[nH]cc[nH+]1)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000014543398 555834228 /nfs/dbraw/zinc/83/42/28/555834228.db2.gz UFXZHBKVFFYZEU-UHFFFAOYSA-N 1 2 453.568 2.285 50 0 JEAALO CCn1cc(C(=O)N[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000020591949 555838348 /nfs/dbraw/zinc/83/83/48/555838348.db2.gz ZZRAMSONWAAMNR-SFHVURJKSA-N 1 2 490.560 2.213 50 0 JEAALO COc1ccc(C[N@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(Cl)c1OC ZINC000020598405 555840252 /nfs/dbraw/zinc/84/02/52/555840252.db2.gz DZQOSERXIYEPEM-GOSISDBHSA-N 1 2 472.011 2.253 50 0 JEAALO COc1ccc(C[N@@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(Cl)c1OC ZINC000020598405 555840256 /nfs/dbraw/zinc/84/02/56/555840256.db2.gz DZQOSERXIYEPEM-GOSISDBHSA-N 1 2 472.011 2.253 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CC[N@@H+](Cc1cccn1-c1ncccn1)CC2 ZINC000020600910 555841657 /nfs/dbraw/zinc/84/16/57/555841657.db2.gz JAJYQPIFERNFPN-UHFFFAOYSA-N 1 2 490.589 2.487 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CC[N@H+](Cc1cccn1-c1ncccn1)CC2 ZINC000020600910 555841661 /nfs/dbraw/zinc/84/16/61/555841661.db2.gz JAJYQPIFERNFPN-UHFFFAOYSA-N 1 2 490.589 2.487 50 0 JEAALO Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)C(C)C)cc1C ZINC000021521370 555851234 /nfs/dbraw/zinc/85/12/34/555851234.db2.gz DBOJWRHDGDHYGF-JOCHJYFZSA-N 1 2 460.600 2.154 50 0 JEAALO CN(Cc1[nH]cc[nH+]1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O ZINC000011909003 555855852 /nfs/dbraw/zinc/85/58/52/555855852.db2.gz BXIOXZREGJDXRH-VWLOTQADSA-N 1 2 461.522 2.319 50 0 JEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 ZINC000022091645 555873371 /nfs/dbraw/zinc/87/33/71/555873371.db2.gz PHWFZQCOOTURNS-NRFANRHFSA-N 1 2 495.609 2.053 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000022132285 555880186 /nfs/dbraw/zinc/88/01/86/555880186.db2.gz HJCDXNOBYBKCMX-UHFFFAOYSA-N 1 2 475.611 2.204 50 0 JEAALO Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000022226743 555885845 /nfs/dbraw/zinc/88/58/45/555885845.db2.gz YNDDHCSERRFKEH-UHFFFAOYSA-N 1 2 463.582 2.426 50 0 JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414812 555906533 /nfs/dbraw/zinc/90/65/33/555906533.db2.gz NWOQKHRYQOVVPB-FQEVSTJZSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414812 555906536 /nfs/dbraw/zinc/90/65/36/555906536.db2.gz NWOQKHRYQOVVPB-FQEVSTJZSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NCc1ccco1)[N@H+](C)CC3)OCO2 ZINC000015415022 555906907 /nfs/dbraw/zinc/90/69/07/555906907.db2.gz RYDVYUOSIVQTNS-OAQYLSRUSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NCc1ccco1)[N@@H+](C)CC3)OCO2 ZINC000015415022 555906909 /nfs/dbraw/zinc/90/69/09/555906909.db2.gz RYDVYUOSIVQTNS-OAQYLSRUSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CC[NH+](Cc2ccncc2)CC1 ZINC000022312675 555920656 /nfs/dbraw/zinc/92/06/56/555920656.db2.gz ZXFQXLDZAYMGPZ-HSZRJFAPSA-N 1 2 482.581 2.455 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)COc1ccc(F)cc1Cl ZINC000015638167 555921334 /nfs/dbraw/zinc/92/13/34/555921334.db2.gz GIWLSPKSOMSKEY-UHFFFAOYSA-N 1 2 471.938 2.441 50 0 JEAALO CCCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851431 555957568 /nfs/dbraw/zinc/95/75/68/555957568.db2.gz RWACMBJPTGJCRD-NRFANRHFSA-N 1 2 470.545 2.450 50 0 JEAALO CSc1ccc(CC(=O)N2CCOc3ccc(C[NH+]4CCN(CCO)CC4)cc3C2)cc1 ZINC000022853495 555960193 /nfs/dbraw/zinc/96/01/93/555960193.db2.gz RRBDKRNTURGUFC-UHFFFAOYSA-N 1 2 455.624 2.482 50 0 JEAALO COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2 ZINC000022908853 555965662 /nfs/dbraw/zinc/96/56/62/555965662.db2.gz JIXOAMHYACXWNA-UHFFFAOYSA-N 1 2 479.002 2.457 50 0 JEAALO COC(=O)CCC(=O)N1CCOc2ccc(CN3CC[NH+](Cc4ccccn4)CC3)cc2C1 ZINC000022909987 555967644 /nfs/dbraw/zinc/96/76/44/555967644.db2.gz INYHUIDICRXPCN-UHFFFAOYSA-N 1 2 452.555 2.074 50 0 JEAALO CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000022917291 555971029 /nfs/dbraw/zinc/97/10/29/555971029.db2.gz PXFXRUULNYBJBZ-UHFFFAOYSA-N 1 2 450.992 2.347 50 0 JEAALO COc1ccc([C@H](NC(=O)CN2CC[NH+](CC(=O)NC(C)(C)C)CC2)c2ccccc2)cc1 ZINC000022928967 555980940 /nfs/dbraw/zinc/98/09/40/555980940.db2.gz XJWWQCDKEPNVDG-RUZDIDTESA-N 1 2 452.599 2.433 50 0 JEAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3I)CC2)C1 ZINC000022932325 555985127 /nfs/dbraw/zinc/98/51/27/555985127.db2.gz IWDHOXGNIVXWGD-CALCHBBNSA-N 1 2 498.409 2.352 50 0 JEAALO COc1ccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022996680 555996245 /nfs/dbraw/zinc/99/62/45/555996245.db2.gz XHJWJMDUPHGVTK-UHFFFAOYSA-N 1 2 460.556 2.000 50 0 JEAALO CCCn1c(CCC(=O)NC[C@H](c2ccccc2)[NH+]2CCOCC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000023099858 556008138 /nfs/dbraw/zinc/00/81/38/556008138.db2.gz DLFIYKXRXPWNGE-HSZRJFAPSA-N 1 2 499.637 2.216 50 0 JEAALO Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000023150840 556023729 /nfs/dbraw/zinc/02/37/29/556023729.db2.gz WWENJNRWYAWVDO-UHFFFAOYSA-N 1 2 490.504 2.203 50 0 JEAALO COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2[nH+]ccn2C)cc1 ZINC000012547417 556024059 /nfs/dbraw/zinc/02/40/59/556024059.db2.gz VGAIASGYGFYPPT-FQEVSTJZSA-N 1 2 457.556 2.071 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1ccc(Cl)cc1 ZINC000012548220 556025857 /nfs/dbraw/zinc/02/58/57/556025857.db2.gz OMMIIVMDHGHCNG-QFIPXVFZSA-N 1 2 463.925 2.351 50 0 JEAALO COc1cc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)cc(OC)c1OC ZINC000023157982 556026255 /nfs/dbraw/zinc/02/62/55/556026255.db2.gz RNEZXCDHLBTRBU-INIZCTEOSA-N 1 2 461.544 2.117 50 0 JEAALO COc1ccc([C@@H](NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c2[nH+]ccn2C)cc1 ZINC000012560339 556052301 /nfs/dbraw/zinc/05/23/01/556052301.db2.gz ULBZCJFWWBVOBZ-HXUWFJFHSA-N 1 2 458.540 2.207 50 0 JEAALO O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023417521 556052528 /nfs/dbraw/zinc/05/25/28/556052528.db2.gz LOPIYOKJEZGSCN-UHFFFAOYSA-N 1 2 458.609 2.253 50 0 JEAALO O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023441895 556060622 /nfs/dbraw/zinc/06/06/22/556060622.db2.gz LVIWHFHSFJTSQG-UHFFFAOYSA-N 1 2 470.570 2.331 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)CC2=O)cc1 ZINC000023608314 556080273 /nfs/dbraw/zinc/08/02/73/556080273.db2.gz MDUUVONPPSZTIA-OAHLLOKOSA-N 1 2 491.639 2.153 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)CC2=O)cc1 ZINC000023608314 556080276 /nfs/dbraw/zinc/08/02/76/556080276.db2.gz MDUUVONPPSZTIA-OAHLLOKOSA-N 1 2 491.639 2.153 50 0 JEAALO C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)C2=O ZINC000023701272 556083913 /nfs/dbraw/zinc/08/39/13/556083913.db2.gz HCNRQAHNOZHUHS-BVZFJXPGSA-N 1 2 456.587 2.272 50 0 JEAALO O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023817472 556089292 /nfs/dbraw/zinc/08/92/92/556089292.db2.gz VYCINHNVCLMPQS-UHFFFAOYSA-N 1 2 479.364 2.310 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1 ZINC000023865768 556094171 /nfs/dbraw/zinc/09/41/71/556094171.db2.gz JEZRWMCSRGCNHE-LJQANCHMSA-N 1 2 493.651 2.381 50 0 JEAALO COc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 ZINC000023881503 556097752 /nfs/dbraw/zinc/09/77/52/556097752.db2.gz KAHHLSIDXHCBKD-NRFANRHFSA-N 1 2 473.595 2.283 50 0 JEAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000023908391 556100077 /nfs/dbraw/zinc/10/00/77/556100077.db2.gz LCTUDFDHNRVISW-UHFFFAOYSA-N 1 2 480.594 2.308 50 0 JEAALO CCn1c(C[NH+]2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000023955711 556104037 /nfs/dbraw/zinc/10/40/37/556104037.db2.gz WMMDINAAZRYPOO-UHFFFAOYSA-N 1 2 469.611 2.399 50 0 JEAALO O=C(NC[C@H](c1cccs1)[NH+]1CCOCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012907363 556126165 /nfs/dbraw/zinc/12/61/65/556126165.db2.gz JWIVNZQZTORGHF-LJQANCHMSA-N 1 2 488.635 2.099 50 0 JEAALO CC[C@H](c1nnc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)[NH+](C)C ZINC000024762657 556152113 /nfs/dbraw/zinc/15/21/13/556152113.db2.gz AFBKBOWXKNANFW-QZTJIDSGSA-N 1 2 465.645 2.077 50 0 JEAALO CC(C)N(C(=O)C[NH+]1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1)C(C)C ZINC000016839095 556163037 /nfs/dbraw/zinc/16/30/37/556163037.db2.gz OOUJPQGBVDKXRH-UHFFFAOYSA-N 1 2 478.597 2.079 50 0 JEAALO COc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)[C@@H](c3ccco3)C2)cc1 ZINC000025052984 556175581 /nfs/dbraw/zinc/17/55/81/556175581.db2.gz NCNLWNSEJIJZER-HSZRJFAPSA-N 1 2 479.581 2.206 50 0 JEAALO COc1cn(CC(=O)NCc2ccco2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974595 556193252 /nfs/dbraw/zinc/19/32/52/556193252.db2.gz CKCXCUKMBVNVTQ-UHFFFAOYSA-N 1 2 454.502 2.228 50 0 JEAALO NC(=O)c1ccsc1NC(=O)CC[NH+]1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 ZINC000013007690 556199205 /nfs/dbraw/zinc/19/92/05/556199205.db2.gz RJOZPJDGNNBRFO-UHFFFAOYSA-N 1 2 452.483 2.235 50 0 JEAALO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025194552 556205142 /nfs/dbraw/zinc/20/51/42/556205142.db2.gz NPQSDLBWBCOUOH-UHFFFAOYSA-N 1 2 476.624 2.489 50 0 JEAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(C)cc3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000017051377 556212578 /nfs/dbraw/zinc/21/25/78/556212578.db2.gz XNPCIDYTSBLRDS-HXUWFJFHSA-N 1 2 497.621 2.137 50 0 JEAALO COc1ccc(COC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC ZINC000025562751 556221530 /nfs/dbraw/zinc/22/15/30/556221530.db2.gz BRNKEEXFTMYUEN-NRFANRHFSA-N 1 2 478.611 2.205 50 0 JEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)cc1 ZINC000025604901 556227173 /nfs/dbraw/zinc/22/71/73/556227173.db2.gz QKLYJKZORKQDMC-ZRBLBEILSA-N 1 2 471.598 2.467 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 ZINC000025607843 556227544 /nfs/dbraw/zinc/22/75/44/556227544.db2.gz PNLCJVFPLPPLAX-UHFFFAOYSA-N 1 2 473.595 2.317 50 0 JEAALO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1 ZINC000013075584 556277082 /nfs/dbraw/zinc/27/70/82/556277082.db2.gz IVCRMBNIQLWFEC-ZWKOTPCHSA-N 1 2 489.594 2.250 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CC[N@@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000019229451 556336313 /nfs/dbraw/zinc/33/63/13/556336313.db2.gz SYZYEKCJOZVMTO-UHFFFAOYSA-N 1 2 481.574 2.211 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CC[N@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000019229451 556336317 /nfs/dbraw/zinc/33/63/17/556336317.db2.gz SYZYEKCJOZVMTO-UHFFFAOYSA-N 1 2 481.574 2.211 50 0 JEAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1 ZINC000013129957 556354679 /nfs/dbraw/zinc/35/46/79/556354679.db2.gz MVRRDMCZKSQSGT-NZQKXSOJSA-N 1 2 488.606 2.219 50 0 JEAALO O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)NCc1cccnc1-n1cc[nH+]c1 ZINC000029726915 556356138 /nfs/dbraw/zinc/35/61/38/556356138.db2.gz YCGUUMQPTAVQLF-UHFFFAOYSA-N 1 2 454.556 2.441 50 0 JEAALO CCOC(=O)[C@@](NC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)(OCC)C(F)(F)F ZINC000019707726 556361074 /nfs/dbraw/zinc/36/10/74/556361074.db2.gz JWMCPMIAPFMLDT-LJQANCHMSA-N 1 2 461.437 2.101 50 0 JEAALO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000019809362 556380192 /nfs/dbraw/zinc/38/01/92/556380192.db2.gz JNUAEBGCDUYVSM-OAQYLSRUSA-N 1 2 468.579 2.358 50 0 JEAALO COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CC[NH+]3CCOCC3)C2=S)cc1 ZINC000019809766 556380567 /nfs/dbraw/zinc/38/05/67/556380567.db2.gz XFNSJLLMEBBBBJ-NRFANRHFSA-N 1 2 486.569 2.497 50 0 JEAALO Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)cs2)cc1 ZINC000019809717 556380595 /nfs/dbraw/zinc/38/05/95/556380595.db2.gz UDBAETZUBBTMEY-UHFFFAOYSA-N 1 2 457.600 2.496 50 0 JEAALO COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000019809905 556380640 /nfs/dbraw/zinc/38/06/40/556380640.db2.gz BDJUTLDSBVAUEA-QFIPXVFZSA-N 1 2 482.606 2.354 50 0 JEAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019817481 556383644 /nfs/dbraw/zinc/38/36/44/556383644.db2.gz MXQMDVZPDZSSPS-LJQANCHMSA-N 1 2 463.494 2.014 50 0 JEAALO COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019821130 556391683 /nfs/dbraw/zinc/39/16/83/556391683.db2.gz GOAIGXZHXWTDDI-UHFFFAOYSA-N 1 2 479.624 2.132 50 0 JEAALO CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000019831345 556398376 /nfs/dbraw/zinc/39/83/76/556398376.db2.gz QCKMIWFZXIIHDL-IBGZPJMESA-N 1 2 480.565 2.139 50 0 JEAALO COC(=O)c1c(OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc(=O)n2c1CCCCC2 ZINC000032810229 556501010 /nfs/dbraw/zinc/50/10/10/556501010.db2.gz IEKIRFQWSNZZPX-UHFFFAOYSA-N 1 2 469.538 2.211 50 0 JEAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 ZINC000032898875 556526329 /nfs/dbraw/zinc/52/63/29/556526329.db2.gz JNEMQFORZYZUOF-CQSZACIVSA-N 1 2 473.459 2.084 50 0 JEAALO O=C(NCc1ccncc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945541 563206352 /nfs/dbraw/zinc/20/63/52/563206352.db2.gz UWQBMLCDUGMZAE-OAQYLSRUSA-N 1 2 451.502 2.110 50 0 JEAALO NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c1 ZINC000008721348 569598424 /nfs/dbraw/zinc/59/84/24/569598424.db2.gz HEOLFLQTSFAHCV-UHFFFAOYSA-N 1 2 472.596 2.241 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)c1 ZINC000057363962 569599356 /nfs/dbraw/zinc/59/93/56/569599356.db2.gz ZIRDSRDWAYMCNT-UHFFFAOYSA-N 1 2 460.600 2.492 50 0 JEAALO Cc1cc2nc(C)c(=O)n(CC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2cc1C ZINC000032974674 569605607 /nfs/dbraw/zinc/60/56/07/569605607.db2.gz KULFFPYXODNMMY-UHFFFAOYSA-N 1 2 451.546 2.399 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)CCn3c4ccccc4nc(C)c3=O)CC2)c(OC)c1OC ZINC000033005210 569614477 /nfs/dbraw/zinc/61/44/77/569614477.db2.gz PHGATVQGTQSPKF-UHFFFAOYSA-N 1 2 480.565 2.465 50 0 JEAALO COc1cc(OC)cc([C@H]2[C@H](S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)CON2C)c1 ZINC000034669296 569640796 /nfs/dbraw/zinc/64/07/96/569640796.db2.gz VSAKWYBCFDRHBV-PKTZIBPZSA-N 1 2 461.584 2.138 50 0 JEAALO O=C(NCc1ccccc1)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034692206 569646451 /nfs/dbraw/zinc/64/64/51/569646451.db2.gz PYSSDQVAKANDBS-DEOSSOPVSA-N 1 2 484.572 2.211 50 0 JEAALO COc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)NCc3ccccc3)CCO2)cc1 ZINC000034692219 569646498 /nfs/dbraw/zinc/64/64/98/569646498.db2.gz LAOGJNFABQVYOI-RUZDIDTESA-N 1 2 496.608 2.080 50 0 JEAALO O=C(CCc1nnc(-c2cccc(OCC3CCC3)c2)[nH]c1=O)NCCC[NH+]1CCOCC1 ZINC000034765747 569658452 /nfs/dbraw/zinc/65/84/52/569658452.db2.gz GDSYXSXLKRQMOD-UHFFFAOYSA-N 1 2 455.559 2.194 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067285962 569683563 /nfs/dbraw/zinc/68/35/63/569683563.db2.gz OHFFHZYFNLEVMX-LJQANCHMSA-N 1 2 451.470 2.411 50 0 JEAALO CCOc1cc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4)CC3)C2C(=O)OC)ccc1O ZINC000067285694 569683577 /nfs/dbraw/zinc/68/35/77/569683577.db2.gz OMKFUWFIFKWZGS-HSZRJFAPSA-N 1 2 466.538 2.394 50 0 JEAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000035388486 569687021 /nfs/dbraw/zinc/68/70/21/569687021.db2.gz TVFFMRGQNGETIY-NFBKMPQASA-N 1 2 475.586 2.416 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cccn(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1=O ZINC000035562294 569704745 /nfs/dbraw/zinc/70/47/45/569704745.db2.gz IAWMWSIURKDZQS-UHFFFAOYSA-N 1 2 464.497 2.291 50 0 JEAALO CSCC[C@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1OCC[NH+]1CCOCC1 ZINC000078714280 569706463 /nfs/dbraw/zinc/70/64/63/569706463.db2.gz KZZQFQHXRBYYCO-IBGZPJMESA-N 1 2 461.584 2.159 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(F)cc3)cc2)CC1 ZINC000035681149 569706615 /nfs/dbraw/zinc/70/66/15/569706615.db2.gz REOHKJXCVCTOIB-WCIBSUBMSA-N 1 2 462.572 2.288 50 0 JEAALO COc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035681146 569706665 /nfs/dbraw/zinc/70/66/65/569706665.db2.gz ZLHHQNCJOYIOGB-XGICHPGQSA-N 1 2 474.608 2.158 50 0 JEAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000085408790 569710384 /nfs/dbraw/zinc/71/03/84/569710384.db2.gz OIADLBBNMWHXHK-HULNYRCFSA-N 1 2 481.936 2.243 50 0 JEAALO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000085408790 569710385 /nfs/dbraw/zinc/71/03/85/569710385.db2.gz OIADLBBNMWHXHK-HULNYRCFSA-N 1 2 481.936 2.243 50 0 JEAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000095100964 569721708 /nfs/dbraw/zinc/72/17/08/569721708.db2.gz DNCJDTJFPHLXOO-XMMPIXPASA-N 1 2 478.549 2.404 50 0 JEAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000095100964 569721709 /nfs/dbraw/zinc/72/17/09/569721709.db2.gz DNCJDTJFPHLXOO-XMMPIXPASA-N 1 2 478.549 2.404 50 0 JEAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OC)cn1CC(=O)NC1CCCC1)CC2 ZINC000095549298 569727454 /nfs/dbraw/zinc/72/74/54/569727454.db2.gz YZZAUYLRVWPNAM-UHFFFAOYSA-N 1 2 455.555 2.491 50 0 biogenic JEAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OC)cn1CC(=O)NC1CCCC1)CC2 ZINC000095549298 569727456 /nfs/dbraw/zinc/72/74/56/569727456.db2.gz YZZAUYLRVWPNAM-UHFFFAOYSA-N 1 2 455.555 2.491 50 0 biogenic JEAALO CC(C)(C)CC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926279 569729538 /nfs/dbraw/zinc/72/95/38/569729538.db2.gz HHAKGNZXORSWBF-UHFFFAOYSA-N 1 2 470.593 2.316 50 0 JEAALO COc1cc(-c2ncc(C(=O)NCC[NH+]3CCOCC3)c(N(C)C(C)C)n2)cc(OC)c1OC ZINC000035987930 569743548 /nfs/dbraw/zinc/74/35/48/569743548.db2.gz KLXMILIQURQABG-UHFFFAOYSA-N 1 2 473.574 2.076 50 0 JEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(O)[nH]c(=O)n(CCc2ccc(F)cc2)c1=O ZINC000097514680 569745346 /nfs/dbraw/zinc/74/53/46/569745346.db2.gz UDZNVZBWGOCOKO-OAQYLSRUSA-N 1 2 450.470 2.349 50 0 biogenic JEAALO O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000036575686 569776666 /nfs/dbraw/zinc/77/66/66/569776666.db2.gz ZPJYMQSGBMOQNF-ZMTJCJBESA-N 1 2 490.560 2.474 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(C[NH+]4CCCCCC4)coc3=O)CC2)cc1 ZINC000101372860 569794850 /nfs/dbraw/zinc/79/48/50/569794850.db2.gz RQUDXYVKICQGLJ-UHFFFAOYSA-N 1 2 491.610 2.237 50 0 JEAALO COc1ccc(CNc2nn3c(nc(C[NH+]4CCN(c5ccccc5OC)CC4)cc3=O)[nH]2)cc1 ZINC000101796330 569805230 /nfs/dbraw/zinc/80/52/30/569805230.db2.gz UCRLFGALNAZWFI-UHFFFAOYSA-N 1 2 475.553 2.369 50 0 JEAALO Cc1[nH+]ccn1CCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000040151685 569820012 /nfs/dbraw/zinc/82/00/12/569820012.db2.gz QCPPDBYPXQDRQE-LJQANCHMSA-N 1 2 468.583 2.434 50 0 JEAALO Cc1[nH+]ccn1CCCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000040151685 569820014 /nfs/dbraw/zinc/82/00/14/569820014.db2.gz QCPPDBYPXQDRQE-LJQANCHMSA-N 1 2 468.583 2.434 50 0 JEAALO Cc1[nH+]ccn1CCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000040151685 569820016 /nfs/dbraw/zinc/82/00/16/569820016.db2.gz QCPPDBYPXQDRQE-LJQANCHMSA-N 1 2 468.583 2.434 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000103343496 569834706 /nfs/dbraw/zinc/83/47/06/569834706.db2.gz JFJXEEZVBZVURE-DFBJGRDBSA-N 1 2 464.522 2.483 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000103343496 569834709 /nfs/dbraw/zinc/83/47/09/569834709.db2.gz JFJXEEZVBZVURE-DFBJGRDBSA-N 1 2 464.522 2.483 50 0 JEAALO CCOC(=O)C1C(C[N@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@H]1c1ccccc1 ZINC000104279891 569844582 /nfs/dbraw/zinc/84/45/82/569844582.db2.gz NKTHJFLVSHWDLJ-VFNWGFHPSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1C(C[N@@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@H]1c1ccccc1 ZINC000104279891 569844583 /nfs/dbraw/zinc/84/45/83/569844583.db2.gz NKTHJFLVSHWDLJ-VFNWGFHPSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000104279891 569844584 /nfs/dbraw/zinc/84/45/84/569844584.db2.gz NKTHJFLVSHWDLJ-VFNWGFHPSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000104279891 569844585 /nfs/dbraw/zinc/84/45/85/569844585.db2.gz NKTHJFLVSHWDLJ-VFNWGFHPSA-N 1 2 472.567 2.198 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[nH]2)C1 ZINC000049421230 569846899 /nfs/dbraw/zinc/84/68/99/569846899.db2.gz YZLQZVIMANSHQO-SFHVURJKSA-N 1 2 467.595 2.316 50 0 JEAALO CCCC(=O)OC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104989349 569848821 /nfs/dbraw/zinc/84/88/21/569848821.db2.gz DAGNRSDPBQCPNC-GJZGRUSLSA-N 1 2 451.589 2.262 50 0 JEAALO CCCC(=O)OC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104989349 569848822 /nfs/dbraw/zinc/84/88/22/569848822.db2.gz DAGNRSDPBQCPNC-GJZGRUSLSA-N 1 2 451.589 2.262 50 0 JEAALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138095006 569865631 /nfs/dbraw/zinc/86/56/31/569865631.db2.gz CZOXMINWMNICNI-LEWJJULVSA-N 1 2 451.866 2.500 50 0 JEAALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138095006 569865632 /nfs/dbraw/zinc/86/56/32/569865632.db2.gz CZOXMINWMNICNI-LEWJJULVSA-N 1 2 451.866 2.500 50 0 JEAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678064 569869081 /nfs/dbraw/zinc/86/90/81/569869081.db2.gz AUXJZVHWTDSDFD-RPWUZVMVSA-N 1 2 460.546 2.193 50 0 JEAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678064 569869082 /nfs/dbraw/zinc/86/90/82/569869082.db2.gz AUXJZVHWTDSDFD-RPWUZVMVSA-N 1 2 460.546 2.193 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000169679405 569869686 /nfs/dbraw/zinc/86/96/86/569869686.db2.gz OCCGTHSSZLNUSS-AZGAKELHSA-N 1 2 464.610 2.320 50 0 JEAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169679946 569870018 /nfs/dbraw/zinc/87/00/18/569870018.db2.gz UURJHZWROTWNDG-GGAORHGYSA-N 1 2 464.509 2.194 50 0 JEAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169679946 569870019 /nfs/dbraw/zinc/87/00/19/569870019.db2.gz UURJHZWROTWNDG-GGAORHGYSA-N 1 2 464.509 2.194 50 0 JEAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NC1Cc2ccccc2C1 ZINC000252505786 570082385 /nfs/dbraw/zinc/08/23/85/570082385.db2.gz VTTBKWWOMUABQL-UHFFFAOYSA-N 1 2 482.584 2.337 50 0 JEAALO O=C(C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NC1Cc2ccccc2C1 ZINC000252505786 570082386 /nfs/dbraw/zinc/08/23/86/570082386.db2.gz VTTBKWWOMUABQL-UHFFFAOYSA-N 1 2 482.584 2.337 50 0 JEAALO O=C(NC[C@@H]1CCCO1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263616366 570173024 /nfs/dbraw/zinc/17/30/24/570173024.db2.gz IHSSDXBUWXSUTR-SIKLNZKXSA-N 1 2 458.538 2.131 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CCN(Cc1cc(F)ccc1F)CC2 ZINC000299765320 570175217 /nfs/dbraw/zinc/17/52/17/570175217.db2.gz FMKLQGUDAJGXFK-UHFFFAOYSA-N 1 2 471.508 2.210 50 0 JEAALO CC[N@H+](CCCNC(=O)CNC(=O)Cn1cnc2sc(C)cc2c1=O)c1cccc(C)c1 ZINC000002943262 194175471 /nfs/dbraw/zinc/17/54/71/194175471.db2.gz VLXXFBRWIVGTTM-UHFFFAOYSA-N 1 2 455.584 2.224 50 0 JEAALO CC[N@@H+](CCCNC(=O)CNC(=O)Cn1cnc2sc(C)cc2c1=O)c1cccc(C)c1 ZINC000002943262 194175473 /nfs/dbraw/zinc/17/54/73/194175473.db2.gz VLXXFBRWIVGTTM-UHFFFAOYSA-N 1 2 455.584 2.224 50 0 JEAALO Cc1cc(N2CCN(C(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)CC2)nc(C(C)C)[nH+]1 ZINC000009883682 195012040 /nfs/dbraw/zinc/01/20/40/195012040.db2.gz VXRQMSFTBFGZHS-UHFFFAOYSA-N 1 2 496.637 2.418 50 0 JEAALO CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)c1 ZINC000012609248 195053291 /nfs/dbraw/zinc/05/32/91/195053291.db2.gz GLVMBZVCPUVAQR-UHFFFAOYSA-N 1 2 486.638 2.374 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000012850619 195154501 /nfs/dbraw/zinc/15/45/01/195154501.db2.gz VIISGNRUMCAZIO-KSSFIOAISA-N 1 2 467.448 2.334 50 0 JEAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccccc1N1CCCC1=O ZINC000012898851 195176562 /nfs/dbraw/zinc/17/65/62/195176562.db2.gz SLSBGRFXJZCMHQ-UHFFFAOYSA-N 1 2 486.594 2.066 50 0 JEAALO Cc1c(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)oc2cc(O)cc(O)c12 ZINC000020647323 195195264 /nfs/dbraw/zinc/19/52/64/195195264.db2.gz NJVHGQSBWIANHJ-UHFFFAOYSA-N 1 2 452.463 2.128 50 0 JEAALO O=C(C1CCN(c2nc(Cl)nc3nc[nH]c32)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020623607 195190711 /nfs/dbraw/zinc/19/07/11/195190711.db2.gz WOSDNKKTUOQEJW-UHFFFAOYSA-N 1 2 483.960 2.296 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020849988 195230924 /nfs/dbraw/zinc/23/09/24/195230924.db2.gz HRUVXDGWESYVTR-HSZRJFAPSA-N 1 2 457.596 2.122 50 0 JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000020758638 195216796 /nfs/dbraw/zinc/21/67/96/195216796.db2.gz LQEKCVPFFAGVJZ-IBGZPJMESA-N 1 2 450.499 2.115 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758638 195216800 /nfs/dbraw/zinc/21/68/00/195216800.db2.gz LQEKCVPFFAGVJZ-IBGZPJMESA-N 1 2 450.499 2.115 50 0 biogenic JEAALO C[C@]1(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020777376 195223954 /nfs/dbraw/zinc/22/39/54/195223954.db2.gz PLAVPRAMILNQMX-XMMPIXPASA-N 1 2 489.016 2.253 50 0 JEAALO O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020898401 195240422 /nfs/dbraw/zinc/24/04/22/195240422.db2.gz FVJVTVPOAYFCDK-UHFFFAOYSA-N 1 2 485.606 2.302 50 0 JEAALO Cc1ccc2nc(C)cc(C(=O)N3CCC([C@]4(C)NC(=O)N(CC[NH+]5CCOCC5)C4=O)CC3)c2c1 ZINC000020910666 195246042 /nfs/dbraw/zinc/24/60/42/195246042.db2.gz BXOBSYWRWCGRKQ-MHZLTWQESA-N 1 2 493.608 2.347 50 0 JEAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)[nH]n2)cc1S(=O)(=O)N(C)C ZINC000021806377 195323782 /nfs/dbraw/zinc/32/37/82/195323782.db2.gz NNAZDTHIFDDFNC-UHFFFAOYSA-N 1 2 483.594 2.294 50 0 JEAALO CN(C)S(=O)(=O)c1cc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)ccc1Cl ZINC000058158745 195368070 /nfs/dbraw/zinc/36/80/70/195368070.db2.gz LTVFSNURRZIJGL-UHFFFAOYSA-N 1 2 452.964 2.057 50 0 JEAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000058159115 195368130 /nfs/dbraw/zinc/36/81/30/195368130.db2.gz HTFJGPYFTISXPB-SFHVURJKSA-N 1 2 458.584 2.326 50 0 JEAALO COc1ccc(C(=O)N2CC[NH+](C[C@H]3CN(C(=O)c4ccc(OC)c(OC)c4)CCO3)CC2)cc1 ZINC000096281254 130027128 /nfs/dbraw/zinc/02/71/28/130027128.db2.gz OSPMTCLTMALKGW-QFIPXVFZSA-N 1 2 483.565 2.011 50 0 JEAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CCC3)n2)CC1 ZINC000064946962 519858938 /nfs/dbraw/zinc/85/89/38/519858938.db2.gz HHXBHUIAXIUHSQ-UHFFFAOYSA-N 1 2 461.544 2.010 50 0 JEAALO CCCC(=O)OC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036204967 519881002 /nfs/dbraw/zinc/88/10/02/519881002.db2.gz DAGNRSDPBQCPNC-CABCVRRESA-N 1 2 451.589 2.262 50 0 JEAALO CCCC(=O)OC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036204967 519881004 /nfs/dbraw/zinc/88/10/04/519881004.db2.gz DAGNRSDPBQCPNC-CABCVRRESA-N 1 2 451.589 2.262 50 0 JEAALO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)ccc21 ZINC000033262773 520139586 /nfs/dbraw/zinc/13/95/86/520139586.db2.gz KWNDLWYLCRBJBE-IBGZPJMESA-N 1 2 497.625 2.157 50 0 JEAALO CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000036075087 520435525 /nfs/dbraw/zinc/43/55/25/520435525.db2.gz APQHEJHSPOAICT-UHFFFAOYSA-N 1 2 463.538 2.473 50 0 JEAALO CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccc(OC)cc2)C(=O)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014749236 520489826 /nfs/dbraw/zinc/48/98/26/520489826.db2.gz NOPVZNMGQUVERT-DEOSSOPVSA-N 1 2 469.582 2.499 50 0 JEAALO CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccc(OC)cc2)C(=O)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014749236 520489831 /nfs/dbraw/zinc/48/98/31/520489831.db2.gz NOPVZNMGQUVERT-DEOSSOPVSA-N 1 2 469.582 2.499 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c1 ZINC000016263086 520790195 /nfs/dbraw/zinc/79/01/95/520790195.db2.gz QPBIMVUMXCIUQR-NRFANRHFSA-N 1 2 492.001 2.172 50 0 JEAALO CCOc1ccc(N([C@@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000016213737 521030562 /nfs/dbraw/zinc/03/05/62/521030562.db2.gz ZQXYNAHSKQREMC-SFHVURJKSA-N 1 2 489.594 2.313 50 0 JEAALO CCCCn1c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)n(C)c2c(=O)[nH]c1=O ZINC000022792624 521375238 /nfs/dbraw/zinc/37/52/38/521375238.db2.gz KFTORBGXSUCFGL-UHFFFAOYSA-N 1 2 467.599 2.151 50 0 JEAALO CCOC(=O)c1cnn(-c2ccc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2)c1N ZINC000021652125 521578770 /nfs/dbraw/zinc/57/87/70/521578770.db2.gz FJZPALXEXQIGQO-UHFFFAOYSA-N 1 2 480.544 2.322 50 0 JEAALO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1c(C)nn(C)c1Cl)CC2 ZINC000014889541 521779565 /nfs/dbraw/zinc/77/95/65/521779565.db2.gz HPFMOGXEQAVONY-MRXNPFEDSA-N 1 2 478.977 2.336 50 0 JEAALO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@@H+](Cc1c(C)nn(C)c1Cl)CC2 ZINC000014889541 521779577 /nfs/dbraw/zinc/77/95/77/521779577.db2.gz HPFMOGXEQAVONY-MRXNPFEDSA-N 1 2 478.977 2.336 50 0 JEAALO C[NH+](C)[C@@H](CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)Cc1ccccc1 ZINC000048326156 522029977 /nfs/dbraw/zinc/02/99/77/522029977.db2.gz BJKOIMXLOQLZHN-OAHLLOKOSA-N 1 2 475.430 2.304 50 0 JEAALO CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033033968 522216089 /nfs/dbraw/zinc/21/60/89/522216089.db2.gz SLZYCTHJQZZQSF-MRXNPFEDSA-N 1 2 476.599 2.443 50 0 JEAALO COCCN(C)S(=O)(=O)c1cc2c(cc1N1CC[NH+](C)CC1)Oc1ccccc1NC2=O ZINC000064986640 523629964 /nfs/dbraw/zinc/62/99/64/523629964.db2.gz QTYQLUWVOPLMDU-UHFFFAOYSA-N 1 2 460.556 2.063 50 0 JEAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)NCCOC)c2)[nH+]1 ZINC000036038533 523795569 /nfs/dbraw/zinc/79/55/69/523795569.db2.gz GECOKHBGEAHSHR-UHFFFAOYSA-N 1 2 457.600 2.376 50 0 JEAALO COCC[NH+]1CCN(C(=O)c2nnc(N3CCN(c4ccccc4F)CC3)c3ccccc32)CC1 ZINC000034837598 523854161 /nfs/dbraw/zinc/85/41/61/523854161.db2.gz FULFXUASQCYGRX-UHFFFAOYSA-N 1 2 478.572 2.500 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000020451207 523946626 /nfs/dbraw/zinc/94/66/26/523946626.db2.gz MENUTKWMQDVBKW-HXUWFJFHSA-N 1 2 489.519 2.361 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000020451207 523946628 /nfs/dbraw/zinc/94/66/28/523946628.db2.gz MENUTKWMQDVBKW-HXUWFJFHSA-N 1 2 489.519 2.361 50 0 JEAALO COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2=O)cc1OC ZINC000020412271 523985009 /nfs/dbraw/zinc/98/50/09/523985009.db2.gz VGQGFSRKOZSTLS-JOCHJYFZSA-N 1 2 462.506 2.219 50 0 biogenic JEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1C ZINC000012317935 524034896 /nfs/dbraw/zinc/03/48/96/524034896.db2.gz HEZCCIBDIAZNMU-HSZRJFAPSA-N 1 2 450.583 2.351 50 0 JEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1C ZINC000012317935 524034899 /nfs/dbraw/zinc/03/48/99/524034899.db2.gz HEZCCIBDIAZNMU-HSZRJFAPSA-N 1 2 450.583 2.351 50 0 JEAALO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847867 524256905 /nfs/dbraw/zinc/25/69/05/524256905.db2.gz XKECXVGKRJXVCG-IBGZPJMESA-N 1 2 452.555 2.397 50 0 JEAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000022801095 524259317 /nfs/dbraw/zinc/25/93/17/524259317.db2.gz ZGJUVAIYWZYOJV-IBGZPJMESA-N 1 2 457.600 2.011 50 0 JEAALO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000012470010 524522300 /nfs/dbraw/zinc/52/23/00/524522300.db2.gz YSQSMBWIVUQUSF-QFIPXVFZSA-N 1 2 498.605 2.367 50 0 JEAALO COc1ccccc1N1CC[NH+](C[C@H]2CN(S(=O)(=O)c3ccc(C)c(F)c3)CCO2)CC1 ZINC000034685834 524556234 /nfs/dbraw/zinc/55/62/34/524556234.db2.gz GHGYFPPVMGXQMN-IBGZPJMESA-N 1 2 463.575 2.354 50 0 JEAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)cc1 ZINC000020419443 525148061 /nfs/dbraw/zinc/14/80/61/525148061.db2.gz SPSKHDONTUOSKF-UHFFFAOYSA-N 1 2 479.986 2.175 50 0 JEAALO COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c2[nH+]ccn2C)cc1 ZINC000022750349 525197569 /nfs/dbraw/zinc/19/75/69/525197569.db2.gz PTVCQSXFSIZUAZ-AZUAARDMSA-N 1 2 487.582 2.340 50 0 JEAALO Cc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)cc1C ZINC000035482034 525237756 /nfs/dbraw/zinc/23/77/56/525237756.db2.gz ZVRLSBSBQWAHFU-UHFFFAOYSA-N 1 2 460.538 2.246 50 0 JEAALO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)cc2)cc1 ZINC000012526007 525299357 /nfs/dbraw/zinc/29/93/57/525299357.db2.gz UFTPUSLTBPYJSV-UHFFFAOYSA-N 1 2 491.577 2.435 50 0 JEAALO COc1cccc(-c2ccc(=O)n(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000041252553 525711960 /nfs/dbraw/zinc/71/19/60/525711960.db2.gz QCBGEMUMTMGJEB-UHFFFAOYSA-N 1 2 476.533 2.382 50 0 JEAALO Cc1ccc(-n2cc(C[N@@H+]3CCN4C(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014750836 525908433 /nfs/dbraw/zinc/90/84/33/525908433.db2.gz PPIFOHRHTVKKRI-LOSJGSFVSA-N 1 2 468.561 2.416 50 0 JEAALO Cc1ccc(-n2cc(C[N@H+]3CCN4C(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014750836 525908444 /nfs/dbraw/zinc/90/84/44/525908444.db2.gz PPIFOHRHTVKKRI-LOSJGSFVSA-N 1 2 468.561 2.416 50 0 JEAALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000022786204 526206013 /nfs/dbraw/zinc/20/60/13/526206013.db2.gz AIPZNSIZMSAOJT-FQEVSTJZSA-N 1 2 473.595 2.194 50 0 JEAALO O=C(NCC[NH+]1CCCC1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000036186921 526305464 /nfs/dbraw/zinc/30/54/64/526305464.db2.gz SGQXUCVEMVMCHZ-UHFFFAOYSA-N 1 2 452.536 2.288 50 0 JEAALO Cc1nn([C@H](C)C(=O)NCCc2c[nH+]c[nH]2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267352 526305851 /nfs/dbraw/zinc/30/58/51/526305851.db2.gz FMZOXIVQNZNSCZ-QGZVFWFLSA-N 1 2 456.510 2.324 50 0 JEAALO Cc1nn([C@H](C)C(=O)NCCc2c[nH]c[nH+]2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267352 526305855 /nfs/dbraw/zinc/30/58/55/526305855.db2.gz FMZOXIVQNZNSCZ-QGZVFWFLSA-N 1 2 456.510 2.324 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023865858 526306720 /nfs/dbraw/zinc/30/67/20/526306720.db2.gz YXWHRCOPWRFCGZ-UHFFFAOYSA-N 1 2 475.636 2.428 50 0 JEAALO O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020512380 526667172 /nfs/dbraw/zinc/66/71/72/526667172.db2.gz LDEYTICBHNJMEO-UHFFFAOYSA-N 1 2 459.506 2.112 50 0 JEAALO O=C1C[N@H+](Cc2cccc3c2OCO3)C[C@H](OCc2ccncc2)CN1CC1CCOCC1 ZINC000014744893 527003381 /nfs/dbraw/zinc/00/33/81/527003381.db2.gz YAWLUTOCRUQGPT-QFIPXVFZSA-N 1 2 453.539 2.467 50 0 JEAALO O=C1C[N@@H+](Cc2cccc3c2OCO3)C[C@H](OCc2ccncc2)CN1CC1CCOCC1 ZINC000014744893 527003385 /nfs/dbraw/zinc/00/33/85/527003385.db2.gz YAWLUTOCRUQGPT-QFIPXVFZSA-N 1 2 453.539 2.467 50 0 JEAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)N1CC(=O)Nc2ccccc21 ZINC000021728483 527061086 /nfs/dbraw/zinc/06/10/86/527061086.db2.gz FHAGIUVMEZEJCM-UHFFFAOYSA-N 1 2 493.589 2.196 50 0 JEAALO O=S(=O)(N1CCCCC1)N1CC[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000016475403 527204914 /nfs/dbraw/zinc/20/49/14/527204914.db2.gz PECZBELTBSPTEN-QHCPKHFHSA-N 1 2 459.612 2.442 50 0 JEAALO COc1ccc(-n2c(N)c(C(=O)NCC[NH+]3CCOCC3)c3nc4ccccc4nc32)cc1OC ZINC000002291079 554135275 /nfs/dbraw/zinc/13/52/75/554135275.db2.gz KTCFYDANRCUFDE-UHFFFAOYSA-N 1 2 476.537 2.235 50 0 JEAALO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051991 554424781 /nfs/dbraw/zinc/42/47/81/554424781.db2.gz MJBQTWTVSPYGIY-UHFFFAOYSA-N 1 2 482.562 2.288 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)C1=O ZINC000008860885 554757475 /nfs/dbraw/zinc/75/74/75/554757475.db2.gz HNYQLXIPBSURDD-QHCPKHFHSA-N 1 2 473.518 2.406 50 0 JEAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1=O ZINC000008937010 554830516 /nfs/dbraw/zinc/83/05/16/554830516.db2.gz WAASXLLFPUBAEZ-SANMLTNESA-N 1 2 477.565 2.312 50 0 JEAALO CCCn1c(N)c(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000009126163 554919569 /nfs/dbraw/zinc/91/95/69/554919569.db2.gz BJCOPAQAYHWVHV-LBPRGKRZSA-N 1 2 492.005 2.361 50 0 JEAALO CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009217633 554986230 /nfs/dbraw/zinc/98/62/30/554986230.db2.gz UIMXPCWCZCNBKD-OAQYLSRUSA-N 1 2 451.523 2.382 50 0 JEAALO O=C(CN(c1cc[nH+]cc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 ZINC000009336577 555104444 /nfs/dbraw/zinc/10/44/44/555104444.db2.gz YPYCHIDCPWCOEP-UHFFFAOYSA-N 1 2 470.576 2.323 50 0 JEAALO Cc1c(NC(=O)C[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)c(=O)n(-c2ccccc2)n1C ZINC000009389609 555150288 /nfs/dbraw/zinc/15/02/88/555150288.db2.gz QBEJMPRSOOBCDY-UHFFFAOYSA-N 1 2 460.538 2.403 50 0 JEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1OC ZINC000009419518 555186422 /nfs/dbraw/zinc/18/64/22/555186422.db2.gz YMAWWBDMWOAORD-RTWAWAEBSA-N 1 2 496.564 2.241 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)COc3cccc4c3OC(C)(C)C4)cc2)CC1 ZINC000013163437 555361211 /nfs/dbraw/zinc/36/12/11/555361211.db2.gz IPDSCGXPSXITQV-UHFFFAOYSA-N 1 2 459.568 2.354 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000013163878 555363143 /nfs/dbraw/zinc/36/31/43/555363143.db2.gz XNKKZEVJXWWVBG-UHFFFAOYSA-N 1 2 483.594 2.272 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000013163878 555363149 /nfs/dbraw/zinc/36/31/49/555363149.db2.gz XNKKZEVJXWWVBG-UHFFFAOYSA-N 1 2 483.594 2.272 50 0 JEAALO Cc1cc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)nc(C(C)C)[nH+]1 ZINC000009596554 555413128 /nfs/dbraw/zinc/41/31/28/555413128.db2.gz COIUUKFGBPTTIP-GOSISDBHSA-N 1 2 465.554 2.381 50 0 JEAALO Cc1cc(N2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000009762484 555487721 /nfs/dbraw/zinc/48/77/21/555487721.db2.gz KXGZZCATOZPSIY-IBGZPJMESA-N 1 2 482.610 2.171 50 0 JEAALO COCCN(Cc1cc2cc(OC)c(OC)cc2[nH+]c1N1CCOCC1)C(=O)[C@@H]1CCCO1 ZINC000019853115 555511856 /nfs/dbraw/zinc/51/18/56/555511856.db2.gz QDOJOPJCAYCANQ-FQEVSTJZSA-N 1 2 459.543 2.243 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc4cccc5c4n(c3=O)CCC5)CC2)cc1 ZINC000019925382 555540891 /nfs/dbraw/zinc/54/08/91/555540891.db2.gz ITJFADNQEISACC-UHFFFAOYSA-N 1 2 453.564 2.463 50 0 JEAALO Cc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000019929025 555545311 /nfs/dbraw/zinc/54/53/11/555545311.db2.gz ZQDHENVQJZJSGM-UHFFFAOYSA-N 1 2 451.976 2.292 50 0 JEAALO Cc1cc(Cl)ccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccccc1 ZINC000019943744 555562014 /nfs/dbraw/zinc/56/20/14/555562014.db2.gz APWBYSVMDFCCDM-UHFFFAOYSA-N 1 2 451.976 2.292 50 0 JEAALO CCOC(=O)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc([NH+](C)C)cc2)n(C)c1=O ZINC000013689910 555583569 /nfs/dbraw/zinc/58/35/69/555583569.db2.gz AAUKSSBQRFGEFW-UHFFFAOYSA-N 1 2 486.532 2.435 50 0 JEAALO CCc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)cc1 ZINC000020111550 555648281 /nfs/dbraw/zinc/64/82/81/555648281.db2.gz AYVREQKEHNQJSX-LJQANCHMSA-N 1 2 451.479 2.108 50 0 biogenic JEAALO CCc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)cc1 ZINC000020111550 555648283 /nfs/dbraw/zinc/64/82/83/555648283.db2.gz AYVREQKEHNQJSX-LJQANCHMSA-N 1 2 451.479 2.108 50 0 biogenic JEAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)N3CCCc4ccccc43)c3c2CCCC3)CC1 ZINC000010255187 555663071 /nfs/dbraw/zinc/66/30/71/555663071.db2.gz WHTLGWKVMVUGNG-UHFFFAOYSA-N 1 2 453.612 2.077 50 0 JEAALO C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000014014208 555670683 /nfs/dbraw/zinc/67/06/83/555670683.db2.gz VGPKBJKLDJIUOQ-HFJWLAOPSA-N 1 2 468.598 2.403 50 0 JEAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc2ccccc2n1 ZINC000014021363 555672926 /nfs/dbraw/zinc/67/29/26/555672926.db2.gz XTKIXUBBTKMCAY-UHFFFAOYSA-N 1 2 454.552 2.488 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000014108315 555689269 /nfs/dbraw/zinc/68/92/69/555689269.db2.gz MNEXPLXNGIFOLG-HSZRJFAPSA-N 1 2 469.607 2.427 50 0 JEAALO COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+](C)C)cc1 ZINC000014121891 555694860 /nfs/dbraw/zinc/69/48/60/555694860.db2.gz FVQVJNGDNCPBCH-WOJBJXKFSA-N 1 2 456.568 2.028 50 0 JEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214469 555709698 /nfs/dbraw/zinc/70/96/98/555709698.db2.gz UIPKZWXHZDEDPC-OAQYLSRUSA-N 1 2 459.543 2.484 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214469 555709700 /nfs/dbraw/zinc/70/97/00/555709700.db2.gz UIPKZWXHZDEDPC-OAQYLSRUSA-N 1 2 459.543 2.484 50 0 JEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214473 555709775 /nfs/dbraw/zinc/70/97/75/555709775.db2.gz UIPKZWXHZDEDPC-NRFANRHFSA-N 1 2 459.543 2.484 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214473 555709776 /nfs/dbraw/zinc/70/97/76/555709776.db2.gz UIPKZWXHZDEDPC-NRFANRHFSA-N 1 2 459.543 2.484 50 0 JEAALO COC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020294947 555763204 /nfs/dbraw/zinc/76/32/04/555763204.db2.gz KHWBXNZKJVMDLM-UHFFFAOYSA-N 1 2 464.975 2.352 50 0 JEAALO COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)NCC[NH+]5CCOCC5)C4)sc3n2)cc1 ZINC000020531949 555799540 /nfs/dbraw/zinc/79/95/40/555799540.db2.gz ULDRTDUMTMICDP-GOSISDBHSA-N 1 2 470.599 2.131 50 0 JEAALO c1ccc(CN2CCc3c(sc4c3c(NCC[NH+]3CCOCC3)nc3nnnn34)C2)cc1 ZINC000020533380 555804902 /nfs/dbraw/zinc/80/49/02/555804902.db2.gz RDARBPLPNUDFFD-UHFFFAOYSA-N 1 2 450.572 2.036 50 0 JEAALO CCCCc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1 ZINC000020554768 555807557 /nfs/dbraw/zinc/80/75/57/555807557.db2.gz XJJDZXXZIYNQCN-LJQANCHMSA-N 1 2 480.613 2.359 50 0 JEAALO Cc1ccccc1Nc1nn2c(nc3cc(C(=O)NCC[NH+]4CCOCC4)ccc3c2=O)s1 ZINC000020562049 555813696 /nfs/dbraw/zinc/81/36/96/555813696.db2.gz VTLIBWVGNUAFCB-UHFFFAOYSA-N 1 2 464.551 2.418 50 0 JEAALO COCCN1C(=O)C[C@@](CC(=O)N(C)CCc2[nH]c3ccc(OC)cc3[nH+]2)(c2ccccc2F)C1=O ZINC000011789962 555825261 /nfs/dbraw/zinc/82/52/61/555825261.db2.gz FKSRQOLLYKDXGU-SANMLTNESA-N 1 2 496.539 2.445 50 0 JEAALO O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 ZINC000014536988 555826496 /nfs/dbraw/zinc/82/64/96/555826496.db2.gz CCCLZKYXNDUXHS-JTHBVZDNSA-N 1 2 479.968 2.254 50 0 JEAALO O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 ZINC000014536988 555826499 /nfs/dbraw/zinc/82/64/99/555826499.db2.gz CCCLZKYXNDUXHS-JTHBVZDNSA-N 1 2 479.968 2.254 50 0 JEAALO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCC(C)(C)[NH+]4CCOCC4)c3C)n2)c1 ZINC000015071908 555870815 /nfs/dbraw/zinc/87/08/15/555870815.db2.gz HXCBGEVXCYTHNE-UHFFFAOYSA-N 1 2 480.569 2.496 50 0 JEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000022202900 555884593 /nfs/dbraw/zinc/88/45/93/555884593.db2.gz MBPTWKUMNWYWLF-OAQYLSRUSA-N 1 2 475.586 2.375 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)[N@H+](Cc3ccsc3)C2)nn1 ZINC000012040835 555893498 /nfs/dbraw/zinc/89/34/98/555893498.db2.gz FELLBCJQYJBQLY-UNMCSNQZSA-N 1 2 498.584 2.430 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)[N@@H+](Cc3ccsc3)C2)nn1 ZINC000012040835 555893499 /nfs/dbraw/zinc/89/34/99/555893499.db2.gz FELLBCJQYJBQLY-UNMCSNQZSA-N 1 2 498.584 2.430 50 0 JEAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N4c5ccccc5NC(=O)C[C@H]4C)CC3)[nH]c(=O)c2c1C ZINC000022247919 555898385 /nfs/dbraw/zinc/89/83/85/555898385.db2.gz PTCJGVIPQSVZEI-OAHLLOKOSA-N 1 2 494.621 2.483 50 0 JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NCc1ccco1)[N@H+](C)CC3)OCO2 ZINC000015415025 555906932 /nfs/dbraw/zinc/90/69/32/555906932.db2.gz RYDVYUOSIVQTNS-NRFANRHFSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NCc1ccco1)[N@@H+](C)CC3)OCO2 ZINC000015415025 555906933 /nfs/dbraw/zinc/90/69/33/555906933.db2.gz RYDVYUOSIVQTNS-NRFANRHFSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO COc1ccc(OCCC[NH+]2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000015520395 555912753 /nfs/dbraw/zinc/91/27/53/555912753.db2.gz AYXPKOLFIOTNMD-UHFFFAOYSA-N 1 2 450.557 2.488 50 0 JEAALO COCCCN(C(=O)C[N@@H+]1CCc2sccc2[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000015547729 555914796 /nfs/dbraw/zinc/91/47/96/555914796.db2.gz HOJFCMRGGUUTSC-QGZVFWFLSA-N 1 2 497.621 2.217 50 0 JEAALO COCCCN(C(=O)C[N@H+]1CCc2sccc2[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000015547729 555914799 /nfs/dbraw/zinc/91/47/99/555914799.db2.gz HOJFCMRGGUUTSC-QGZVFWFLSA-N 1 2 497.621 2.217 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000015592815 555917535 /nfs/dbraw/zinc/91/75/35/555917535.db2.gz IKMOGPKTNQLUBP-UHFFFAOYSA-N 1 2 468.373 2.312 50 0 JEAALO CCN1C(C(=O)OC)=C(OC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2S1(=O)=O ZINC000015669517 555924283 /nfs/dbraw/zinc/92/42/83/555924283.db2.gz XLWXFDNAGDZUJS-UHFFFAOYSA-N 1 2 486.546 2.242 50 0 JEAALO COc1ccc(CCNC(=O)CSc2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000022356874 555924440 /nfs/dbraw/zinc/92/44/40/555924440.db2.gz IZFCMYZZIDHZPJ-UHFFFAOYSA-N 1 2 487.622 2.217 50 0 JEAALO COc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c1 ZINC000022909079 555966373 /nfs/dbraw/zinc/96/63/73/555966373.db2.gz JGZMNVJVQLNBNF-UHFFFAOYSA-N 1 2 458.584 2.194 50 0 JEAALO C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022918474 555972357 /nfs/dbraw/zinc/97/23/57/555972357.db2.gz CRJNDXAJASVILO-AREMUKBSSA-N 1 2 462.550 2.446 50 0 JEAALO Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN2CC[NH+](Cc3ccsc3)CC2)c1C ZINC000022934191 555986565 /nfs/dbraw/zinc/98/65/65/555986565.db2.gz PDOTXMKHUUYDRD-UHFFFAOYSA-N 1 2 450.630 2.372 50 0 JEAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1nc2ccccc2s1 ZINC000015823705 556012344 /nfs/dbraw/zinc/01/23/44/556012344.db2.gz JKDRQGUSPVMBOX-UHFFFAOYSA-N 1 2 471.608 2.405 50 0 JEAALO COCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3cccnc3)CC2)(c2ccccc2Cl)C1=O ZINC000023130653 556019220 /nfs/dbraw/zinc/01/92/20/556019220.db2.gz QMHQVBVFNJIICY-VWLOTQADSA-N 1 2 484.984 2.113 50 0 JEAALO C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000023701798 556084194 /nfs/dbraw/zinc/08/41/94/556084194.db2.gz VGPKBJKLDJIUOQ-DWXRJYCRSA-N 1 2 468.598 2.403 50 0 JEAALO C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000023701791 556084271 /nfs/dbraw/zinc/08/42/71/556084271.db2.gz VGPKBJKLDJIUOQ-WXTAPIANSA-N 1 2 468.598 2.403 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)NC(=O)NC1 ZINC000023703032 556084611 /nfs/dbraw/zinc/08/46/11/556084611.db2.gz RIUDPFCWOQLNJP-UHFFFAOYSA-N 1 2 461.872 2.396 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)NC(=O)NC1 ZINC000023703032 556084614 /nfs/dbraw/zinc/08/46/14/556084614.db2.gz RIUDPFCWOQLNJP-UHFFFAOYSA-N 1 2 461.872 2.396 50 0 JEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000012594013 556089256 /nfs/dbraw/zinc/08/92/56/556089256.db2.gz YCBMOXYJTPDEEF-QFIPXVFZSA-N 1 2 461.559 2.127 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023866341 556094850 /nfs/dbraw/zinc/09/48/50/556094850.db2.gz JEICRLCKZAAQRR-UHFFFAOYSA-N 1 2 477.608 2.222 50 0 JEAALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/CCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000012660394 556100719 /nfs/dbraw/zinc/10/07/19/556100719.db2.gz ZPYOXVKJNQBTTC-QGZKAKBVSA-N 1 2 461.599 2.153 50 0 biogenic JEAALO O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023937046 556103332 /nfs/dbraw/zinc/10/33/32/556103332.db2.gz LNWOIPRMKMYOGC-UHFFFAOYSA-N 1 2 483.546 2.445 50 0 JEAALO COc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000023990102 556114416 /nfs/dbraw/zinc/11/44/16/556114416.db2.gz YYWIUABGJUACQB-UHFFFAOYSA-N 1 2 473.595 2.437 50 0 JEAALO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[N@H+](C)Cc2nc3ccccc3c(=O)[nH]2)c1 ZINC000023992150 556114839 /nfs/dbraw/zinc/11/48/39/556114839.db2.gz MLQIZHFHBHOPPK-UHFFFAOYSA-N 1 2 477.974 2.287 50 0 JEAALO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[N@@H+](C)Cc2nc3ccccc3c(=O)[nH]2)c1 ZINC000023992150 556114841 /nfs/dbraw/zinc/11/48/41/556114841.db2.gz MLQIZHFHBHOPPK-UHFFFAOYSA-N 1 2 477.974 2.287 50 0 JEAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1S(=O)(=O)NC1CC1 ZINC000024115203 556122042 /nfs/dbraw/zinc/12/20/42/556122042.db2.gz IYELGHFGOGUFJR-UHFFFAOYSA-N 1 2 471.579 2.029 50 0 JEAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012931701 556148217 /nfs/dbraw/zinc/14/82/17/556148217.db2.gz XHHZMIWTOGRAPW-HSZRJFAPSA-N 1 2 475.586 2.416 50 0 JEAALO CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000024750124 556148974 /nfs/dbraw/zinc/14/89/74/556148974.db2.gz QRYLGZBRNKXAAH-UHFFFAOYSA-N 1 2 474.421 2.167 50 0 JEAALO CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000024750124 556148977 /nfs/dbraw/zinc/14/89/77/556148977.db2.gz QRYLGZBRNKXAAH-UHFFFAOYSA-N 1 2 474.421 2.167 50 0 JEAALO Cn1ncc2c1nc[nH+]c2SCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000025000646 556171881 /nfs/dbraw/zinc/17/18/81/556171881.db2.gz AQAMEPQDNKZAPI-UHFFFAOYSA-N 1 2 472.596 2.219 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2)CC1 ZINC000025009151 556172174 /nfs/dbraw/zinc/17/21/74/556172174.db2.gz BXTXADDJMFUQKE-UHFFFAOYSA-N 1 2 469.567 2.134 50 0 JEAALO CC[NH+](CC)[C@@H](CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccccc1Cl ZINC000025147214 556185880 /nfs/dbraw/zinc/18/58/80/556185880.db2.gz CTIDTOOPLGIVMI-SFHVURJKSA-N 1 2 450.948 2.231 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1 ZINC000016977783 556194771 /nfs/dbraw/zinc/19/47/71/556194771.db2.gz VHQLWAWOZLEZNK-QHCPKHFHSA-N 1 2 486.569 2.419 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1 ZINC000016977787 556194799 /nfs/dbraw/zinc/19/47/99/556194799.db2.gz VHQLWAWOZLEZNK-HSZRJFAPSA-N 1 2 486.569 2.419 50 0 JEAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(C)cc3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000017051380 556212609 /nfs/dbraw/zinc/21/26/09/556212609.db2.gz XNPCIDYTSBLRDS-FQEVSTJZSA-N 1 2 497.621 2.137 50 0 JEAALO O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025776838 556233082 /nfs/dbraw/zinc/23/30/82/556233082.db2.gz NBZJBMKLHOKDFL-UHFFFAOYSA-N 1 2 483.546 2.445 50 0 JEAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[NH+]1CCN(c2ccccn2)CC1 ZINC000013040580 556244145 /nfs/dbraw/zinc/24/41/45/556244145.db2.gz GEPWKZOKEDZUAG-IBGZPJMESA-N 1 2 457.600 2.405 50 0 JEAALO COc1cccc([C@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2[nH+]ccn2C)c1 ZINC000017522263 556261823 /nfs/dbraw/zinc/26/18/23/556261823.db2.gz GUOLJCOYRRPVQI-NRFANRHFSA-N 1 2 490.607 2.281 50 0 JEAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)CC2 ZINC000013100736 556300508 /nfs/dbraw/zinc/30/05/08/556300508.db2.gz AULJDMNIEBCOKA-UHFFFAOYSA-N 1 2 494.013 2.248 50 0 JEAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)CC2 ZINC000013100736 556300513 /nfs/dbraw/zinc/30/05/13/556300513.db2.gz AULJDMNIEBCOKA-UHFFFAOYSA-N 1 2 494.013 2.248 50 0 JEAALO O=C(NCC[NH+]1CCN(Cc2ccc(Br)cc2)CC1)C(=O)Nc1ccc(F)cc1 ZINC000019288083 556337652 /nfs/dbraw/zinc/33/76/52/556337652.db2.gz WEQXTESDFMYAIQ-UHFFFAOYSA-N 1 2 463.351 2.461 50 0 JEAALO O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000029644378 556354682 /nfs/dbraw/zinc/35/46/82/556354682.db2.gz ZKQPVFZNMXJSKC-SFHVURJKSA-N 1 2 463.629 2.370 50 0 JEAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1 ZINC000013129954 556354704 /nfs/dbraw/zinc/35/47/04/556354704.db2.gz MVRRDMCZKSQSGT-NFBKMPQASA-N 1 2 488.606 2.219 50 0 JEAALO O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019797441 556375521 /nfs/dbraw/zinc/37/55/21/556375521.db2.gz VWRYJCLXNBIQMD-UHFFFAOYSA-N 1 2 491.953 2.093 50 0 JEAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 ZINC000019817487 556383707 /nfs/dbraw/zinc/38/37/07/556383707.db2.gz AZFWZEXPVLFQCK-FQEVSTJZSA-N 1 2 477.521 2.056 50 0 JEAALO COc1cc(OC)cc([C@H](NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)c2[nH+]ccn2C)c1 ZINC000032843512 556509189 /nfs/dbraw/zinc/50/91/89/556509189.db2.gz QRYXXJGXSNZXFM-NRFANRHFSA-N 1 2 470.551 2.497 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000035681041 563120267 /nfs/dbraw/zinc/12/02/67/563120267.db2.gz LSZXXHVNJYQOLK-UHFFFAOYSA-N 1 2 452.989 2.403 50 0 aggregator JEAALO COc1ccc(CCNC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056896086 563206122 /nfs/dbraw/zinc/20/61/22/563206122.db2.gz LCKSWKPGPXGJDY-AREMUKBSSA-N 1 2 487.604 2.429 50 0 JEAALO O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945514 569592769 /nfs/dbraw/zinc/59/27/69/569592769.db2.gz WKAHJJZSRAMLTI-NRFANRHFSA-N 1 2 494.523 2.443 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414479 569599797 /nfs/dbraw/zinc/59/97/97/569599797.db2.gz ZPWLDKHYBKXZTH-QHCPKHFHSA-N 1 2 466.538 2.307 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414640 569599941 /nfs/dbraw/zinc/59/99/41/569599941.db2.gz NXHHLZMBYRHLIK-JOCHJYFZSA-N 1 2 454.502 2.438 50 0 JEAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)C1=O ZINC000008729091 569601560 /nfs/dbraw/zinc/60/15/60/569601560.db2.gz QENQSSWWSLYQEN-SANMLTNESA-N 1 2 493.564 2.017 50 0 JEAALO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](CC(=O)NC(=O)NCc3ccccc3)C2)cc1 ZINC000058306767 569602252 /nfs/dbraw/zinc/60/22/52/569602252.db2.gz VSTQEOYTNDKYTH-HXUWFJFHSA-N 1 2 458.584 2.011 50 0 JEAALO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@@H+](CC(=O)NC(=O)NCc3ccccc3)C2)cc1 ZINC000058306767 569602253 /nfs/dbraw/zinc/60/22/53/569602253.db2.gz VSTQEOYTNDKYTH-HXUWFJFHSA-N 1 2 458.584 2.011 50 0 JEAALO COc1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000032971772 569603920 /nfs/dbraw/zinc/60/39/20/569603920.db2.gz WAFKYVYPYFLZKZ-HDICACEKSA-N 1 2 467.632 2.202 50 0 JEAALO CN(C)S(=O)(=O)c1cc(NC(=O)C(=O)NCCc2[nH+]ccn2Cc2ccccc2)ccc1Cl ZINC000062588318 569612234 /nfs/dbraw/zinc/61/22/34/569612234.db2.gz VGOVNVFPJLLPTR-UHFFFAOYSA-N 1 2 489.985 2.133 50 0 JEAALO O=C(C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000063708013 569615956 /nfs/dbraw/zinc/61/59/56/569615956.db2.gz GRJFYRVNIHVTAT-FQEVSTJZSA-N 1 2 497.024 2.336 50 0 JEAALO 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IDUPCNKNYWLCPD-UHFFFAOYSA-N 1 2 471.501 2.497 50 0 JEAALO Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)c1C ZINC000019929027 555545345 /nfs/dbraw/zinc/54/53/45/555545345.db2.gz PZMBTFYAWNRWQR-FQEVSTJZSA-N 1 2 464.566 2.357 50 0 JEAALO O=C([C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019938262 555555815 /nfs/dbraw/zinc/55/58/15/555555815.db2.gz NGPQTLFFZYDJIE-HXUWFJFHSA-N 1 2 453.514 2.290 50 0 JEAALO COc1ccc(OC)c(-n2c(N)c(C(=O)NCC[NH+]3CCOCC3)c3nc4ccccc4nc32)c1 ZINC000019939294 555557512 /nfs/dbraw/zinc/55/75/12/555557512.db2.gz DNJFNWXAJZICIP-UHFFFAOYSA-N 1 2 476.537 2.235 50 0 JEAALO Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013689723 555583475 /nfs/dbraw/zinc/58/34/75/555583475.db2.gz HFYWXJCWHVCAFD-UHFFFAOYSA-N 1 2 491.635 2.204 50 0 JEAALO O=C([C@@H]1CS[C@H]2c3ccccc3C(=O)N12)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000013726482 555600627 /nfs/dbraw/zinc/60/06/27/555600627.db2.gz NTONNWMYHAQULW-JDITYXQVSA-N 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O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000014142128 555707580 /nfs/dbraw/zinc/70/75/80/555707580.db2.gz BJYMQWQNFAKLFA-FMIVXFBMSA-N 1 2 488.654 2.031 50 0 JEAALO COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020228781 555719374 /nfs/dbraw/zinc/71/93/74/555719374.db2.gz KVIMTJXTGLEMRH-QJOMJCCJSA-N 1 2 462.550 2.406 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)c2)CC1 ZINC000014231469 555737673 /nfs/dbraw/zinc/73/76/73/555737673.db2.gz JQAWWNDZTIQQHY-UHFFFAOYSA-N 1 2 479.986 2.367 50 0 JEAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000014248660 555751893 /nfs/dbraw/zinc/75/18/93/555751893.db2.gz SUEDLHFZSQHMGZ-UHFFFAOYSA-N 1 2 464.478 2.014 50 0 JEAALO COc1cc(OC)c(C2=CC[N@@H+]([C@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)c(OC)c1 ZINC000011065539 555757020 /nfs/dbraw/zinc/75/70/20/555757020.db2.gz WNFPAOZUTJHVBO-OAHLLOKOSA-N 1 2 475.567 2.476 50 0 JEAALO COc1cc(OC)c(C2=CC[N@H+]([C@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)c(OC)c1 ZINC000011065539 555757024 /nfs/dbraw/zinc/75/70/24/555757024.db2.gz WNFPAOZUTJHVBO-OAHLLOKOSA-N 1 2 475.567 2.476 50 0 JEAALO C[C@@H](NC(=O)C(=O)N1CCOCC1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289007 555759315 /nfs/dbraw/zinc/75/93/15/555759315.db2.gz LSMUTCNZKMCKTG-DYESRHJHSA-N 1 2 460.575 2.114 50 0 JEAALO COc1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)N2Cc3ccccc3C2=O)cc(OC)c1OC ZINC000020561737 555813101 /nfs/dbraw/zinc/81/31/01/555813101.db2.gz BMJFSWUDLINFCQ-NRFANRHFSA-N 1 2 483.565 2.248 50 0 JEAALO Cc1ccc2[nH]c3c(cnn(CC(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3=O)c2c1 ZINC000020574540 555829040 /nfs/dbraw/zinc/82/90/40/555829040.db2.gz ZVBSUSAFHCJAOR-UHFFFAOYSA-N 1 2 459.506 2.259 50 0 JEAALO COc1ccc(C[N@@H+]2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccn3)C2)c(OC)c1 ZINC000014541500 555832004 /nfs/dbraw/zinc/83/20/04/555832004.db2.gz UEGYSYHIRGERDO-UHFFFAOYSA-N 1 2 477.565 2.374 50 0 JEAALO COc1ccc(C[N@H+]2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccn3)C2)c(OC)c1 ZINC000014541500 555832006 /nfs/dbraw/zinc/83/20/06/555832006.db2.gz UEGYSYHIRGERDO-UHFFFAOYSA-N 1 2 477.565 2.374 50 0 JEAALO O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCC1([NH+]2CCOCC2)CCCC1 ZINC000015000673 555845433 /nfs/dbraw/zinc/84/54/33/555845433.db2.gz PMAGIFCECULAAT-UHFFFAOYSA-N 1 2 453.572 2.040 50 0 JEAALO COCc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000015006488 555850884 /nfs/dbraw/zinc/85/08/84/555850884.db2.gz PAJAGWYMCXQRSL-UHFFFAOYSA-N 1 2 468.533 2.455 50 0 JEAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)nc(C(C)C)[nH+]1 ZINC000015032857 555865310 /nfs/dbraw/zinc/86/53/10/555865310.db2.gz BHTOWHMYVNAZPB-GOSISDBHSA-N 1 2 474.631 2.308 50 0 JEAALO CCOC(=O)C1C(C[N@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000022063274 555868359 /nfs/dbraw/zinc/86/83/59/555868359.db2.gz NKTHJFLVSHWDLJ-YCRPNKLZSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1C(C[N@@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000022063274 555868365 /nfs/dbraw/zinc/86/83/65/555868365.db2.gz NKTHJFLVSHWDLJ-YCRPNKLZSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022063274 555868368 /nfs/dbraw/zinc/86/83/68/555868368.db2.gz NKTHJFLVSHWDLJ-YCRPNKLZSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022063274 555868373 /nfs/dbraw/zinc/86/83/73/555868373.db2.gz NKTHJFLVSHWDLJ-YCRPNKLZSA-N 1 2 472.567 2.198 50 0 JEAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000022069649 555870005 /nfs/dbraw/zinc/87/00/05/555870005.db2.gz VBNQIWYDAXOOMI-HXUWFJFHSA-N 1 2 463.625 2.297 50 0 JEAALO Cc1sc2nc(CN3CC[NH+](Cc4cc(=O)n5cccc(C)c5n4)CC3)[nH]c(=O)c2c1C ZINC000022247764 555898052 /nfs/dbraw/zinc/89/80/52/555898052.db2.gz RMDBQENWRJXFNG-UHFFFAOYSA-N 1 2 450.568 2.236 50 0 JEAALO CCOCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414788 555906593 /nfs/dbraw/zinc/90/65/93/555906593.db2.gz WGZSNETUIAGYCN-NRFANRHFSA-N 1 2 494.552 2.133 50 0 biogenic JEAALO CCOCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414788 555906596 /nfs/dbraw/zinc/90/65/96/555906596.db2.gz WGZSNETUIAGYCN-NRFANRHFSA-N 1 2 494.552 2.133 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCCC1)[N@H+](C)CC3)OCO2 ZINC000015415065 555906903 /nfs/dbraw/zinc/90/69/03/555906903.db2.gz CRLXITHXYFAPTH-FQEVSTJZSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCCC1)[N@@H+](C)CC3)OCO2 ZINC000015415065 555906904 /nfs/dbraw/zinc/90/69/04/555906904.db2.gz CRLXITHXYFAPTH-FQEVSTJZSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)C(F)(F)F)c1)[N@H+](C)CC3)OCO2 ZINC000015415526 555907714 /nfs/dbraw/zinc/90/77/14/555907714.db2.gz QVNNCHGLXPRYBN-MRXNPFEDSA-N 1 2 476.415 2.478 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)C(F)(F)F)c1)[N@@H+](C)CC3)OCO2 ZINC000015415526 555907715 /nfs/dbraw/zinc/90/77/15/555907715.db2.gz QVNNCHGLXPRYBN-MRXNPFEDSA-N 1 2 476.415 2.478 50 0 biogenic JEAALO O=C(COc1ccc(Cl)cc1Cl)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163165 555931636 /nfs/dbraw/zinc/93/16/36/555931636.db2.gz WNHZPDHMMGHGSD-UHFFFAOYSA-N 1 2 487.409 2.426 50 0 JEAALO O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012225342 555944364 /nfs/dbraw/zinc/94/43/64/555944364.db2.gz RRSGZQHOMWSOJN-UHFFFAOYSA-N 1 2 453.568 2.275 50 0 JEAALO COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c1 ZINC000022909093 555966520 /nfs/dbraw/zinc/96/65/20/555966520.db2.gz MROQJQLBFOVUHX-UHFFFAOYSA-N 1 2 488.610 2.202 50 0 JEAALO CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c1 ZINC000022909169 555966803 /nfs/dbraw/zinc/96/68/03/555966803.db2.gz AVHDCHKVPASPTL-UHFFFAOYSA-N 1 2 470.595 2.388 50 0 JEAALO Cc1noc2ncnc(N3CCC(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)CC3)c12 ZINC000015728878 555969050 /nfs/dbraw/zinc/96/90/50/555969050.db2.gz PNKMHVHTIFBDPR-UHFFFAOYSA-N 1 2 464.526 2.216 50 0 JEAALO CCc1ccccc1NC(=O)CN1CC[NH+](CC(=O)N2CCN(c3cccc(C)c3)CC2)CC1 ZINC000022922075 555975818 /nfs/dbraw/zinc/97/58/18/555975818.db2.gz PCFKMFRDYBQVHD-UHFFFAOYSA-N 1 2 463.626 2.462 50 0 JEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000022928547 555979407 /nfs/dbraw/zinc/97/94/07/555979407.db2.gz XUQJLFHGJCWXON-UHFFFAOYSA-N 1 2 454.918 2.406 50 0 JEAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1 ZINC000022930571 555983784 /nfs/dbraw/zinc/98/37/84/555983784.db2.gz GMTREKNEFHYNDA-HXUWFJFHSA-N 1 2 463.538 2.409 50 0 JEAALO COC(=O)c1ccc2c(c1)nc(CN1CC[NH+](Cc3cc(OC)ccc3OC)CC1)[nH]c2=O ZINC000022935233 555988223 /nfs/dbraw/zinc/98/82/23/555988223.db2.gz BGMYFACIKNTXCY-UHFFFAOYSA-N 1 2 452.511 2.045 50 0 JEAALO CCOc1ccccc1NC(=O)CN(C(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022996683 555996310 /nfs/dbraw/zinc/99/63/10/555996310.db2.gz MCAXQOPFVPJEJE-UHFFFAOYSA-N 1 2 474.583 2.391 50 0 JEAALO COc1ccccc1NC(=O)CN(C(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022996672 555996351 /nfs/dbraw/zinc/99/63/51/555996351.db2.gz BWFPPMSYHOMKBS-UHFFFAOYSA-N 1 2 460.556 2.000 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000012536148 556008999 /nfs/dbraw/zinc/00/89/99/556008999.db2.gz CABXYGQMRXSTSR-UHFFFAOYSA-N 1 2 468.373 2.312 50 0 JEAALO O=C(NCCc1cn2c([nH+]1)CCCC2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000012544619 556020755 /nfs/dbraw/zinc/02/07/55/556020755.db2.gz PIMIAZZBGZZXQU-UHFFFAOYSA-N 1 2 485.532 2.497 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023187371 556029874 /nfs/dbraw/zinc/02/98/74/556029874.db2.gz FBLQAOQQDWWJFX-UHFFFAOYSA-N 1 2 493.029 2.359 50 0 JEAALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000023259744 556036674 /nfs/dbraw/zinc/03/66/74/556036674.db2.gz QDMZRRNNZSRNTM-CQSZACIVSA-N 1 2 452.964 2.077 50 0 JEAALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000023259744 556036680 /nfs/dbraw/zinc/03/66/80/556036680.db2.gz QDMZRRNNZSRNTM-CQSZACIVSA-N 1 2 452.964 2.077 50 0 JEAALO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[N@@H+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000023259832 556037030 /nfs/dbraw/zinc/03/70/30/556037030.db2.gz ZHNONELBJDRHLP-AWEZNQCLSA-N 1 2 497.415 2.153 50 0 JEAALO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[N@H+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000023259832 556037033 /nfs/dbraw/zinc/03/70/33/556037033.db2.gz ZHNONELBJDRHLP-AWEZNQCLSA-N 1 2 497.415 2.153 50 0 JEAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023469138 556073581 /nfs/dbraw/zinc/07/35/81/556073581.db2.gz YPXRSZGWWXUHAB-LJQANCHMSA-N 1 2 452.555 2.293 50 0 JEAALO C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)C2=O ZINC000023701264 556083931 /nfs/dbraw/zinc/08/39/31/556083931.db2.gz HCNRQAHNOZHUHS-AVRWGWEMSA-N 1 2 456.587 2.272 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cn(Cc2ccc(F)cc2)cc2c(=O)n(-c3ccccc3)nc1-2 ZINC000023832647 556090443 /nfs/dbraw/zinc/09/04/43/556090443.db2.gz YOKLKTHZMIHFNQ-UHFFFAOYSA-N 1 2 475.524 2.388 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)CC2)cc1 ZINC000023864705 556093528 /nfs/dbraw/zinc/09/35/28/556093528.db2.gz ZDIOSQAZQDUMPK-UHFFFAOYSA-N 1 2 486.638 2.162 50 0 JEAALO C[C@]1(CSc2ccccc2C(=O)NCc2ccccc2C[NH+]2CCOCC2)NC(=O)NC1=O ZINC000023865239 556093909 /nfs/dbraw/zinc/09/39/09/556093909.db2.gz WIEXOXJSPZAIIB-XMMPIXPASA-N 1 2 468.579 2.139 50 0 JEAALO O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023867112 556095536 /nfs/dbraw/zinc/09/55/36/556095536.db2.gz RWYYSWWZLDWZFI-FQEVSTJZSA-N 1 2 475.636 2.428 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)C2)cc1 ZINC000023873076 556096258 /nfs/dbraw/zinc/09/62/58/556096258.db2.gz PWHIPNORGBCEJD-URXFXBBRSA-N 1 2 487.622 2.286 50 0 JEAALO Cc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023907969 556100001 /nfs/dbraw/zinc/10/00/01/556100001.db2.gz XBZDNVMICXAZCK-UHFFFAOYSA-N 1 2 452.540 2.136 50 0 JEAALO Cc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000023909396 556101097 /nfs/dbraw/zinc/10/10/97/556101097.db2.gz JQNYDOFANKIQPK-UHFFFAOYSA-N 1 2 466.567 2.444 50 0 JEAALO CCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[NH+]1CCN(c2ccccc2O)CC1 ZINC000023968131 556108212 /nfs/dbraw/zinc/10/82/12/556108212.db2.gz LEURFWGIGRULCM-UHFFFAOYSA-N 1 2 499.637 2.495 50 0 JEAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023995701 556115831 /nfs/dbraw/zinc/11/58/31/556115831.db2.gz PUZVQJWLPDLTKI-OAQYLSRUSA-N 1 2 480.594 2.349 50 0 JEAALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012907367 556126148 /nfs/dbraw/zinc/12/61/48/556126148.db2.gz JWIVNZQZTORGHF-IBGZPJMESA-N 1 2 488.635 2.099 50 0 JEAALO CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br)[NH+]1CCOCC1 ZINC000024601730 556137981 /nfs/dbraw/zinc/13/79/81/556137981.db2.gz ABFYRNGPXVGNCC-UHFFFAOYSA-N 1 2 488.448 2.464 50 0 JEAALO Cc1cccc(NC(=O)CN2CCN(C(=O)NCc3ccc[nH+]c3N3CCOCC3)CC2)c1C ZINC000012984897 556178516 /nfs/dbraw/zinc/17/85/16/556178516.db2.gz AJXMTTNBBHUWJA-UHFFFAOYSA-N 1 2 466.586 2.001 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000012993136 556185364 /nfs/dbraw/zinc/18/53/64/556185364.db2.gz KHCZGOCNSYQJED-FQEVSTJZSA-N 1 2 489.594 2.441 50 0 JEAALO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)cc2)CC1 ZINC000025173033 556202284 /nfs/dbraw/zinc/20/22/84/556202284.db2.gz RZGFPBQUDUFMQV-UHFFFAOYSA-N 1 2 467.551 2.037 50 0 JEAALO Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)CC2)cc1 ZINC000027545621 556294540 /nfs/dbraw/zinc/29/45/40/556294540.db2.gz DJJJMPCNGMFRLE-UHFFFAOYSA-N 1 2 493.656 2.122 50 0 JEAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2)C[C@@H](C)O1 ZINC000018214000 556311595 /nfs/dbraw/zinc/31/15/95/556311595.db2.gz CNOUBRXJKLAHRT-WOJBJXKFSA-N 1 2 487.622 2.247 50 0 JEAALO CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)nn12 ZINC000018324776 556319584 /nfs/dbraw/zinc/31/95/84/556319584.db2.gz SECKRCOLJRRGGV-UHFFFAOYSA-N 1 2 488.614 2.070 50 0 fda JEAALO O=C(Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000013127898 556344892 /nfs/dbraw/zinc/34/48/92/556344892.db2.gz QACUJIQMKXOQMT-UHFFFAOYSA-N 1 2 456.568 2.350 50 0 JEAALO CC(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc3c(c2)nc2n(c3=O)CCCCCC2)CC1 ZINC000029027036 556345297 /nfs/dbraw/zinc/34/52/97/556345297.db2.gz BIJBFMBYHGWALF-UHFFFAOYSA-N 1 2 453.587 2.186 50 0 JEAALO CC(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc3c(c2)nc2n(c3=O)CCCCCC2)CC1 ZINC000029027036 556345300 /nfs/dbraw/zinc/34/53/00/556345300.db2.gz BIJBFMBYHGWALF-UHFFFAOYSA-N 1 2 453.587 2.186 50 0 JEAALO C[NH+]1CCN(C(=O)c2cc(I)ccc2NC(=O)c2cccnc2)CC1 ZINC000019720187 556361758 /nfs/dbraw/zinc/36/17/58/556361758.db2.gz STCGOEZDMIRMQW-UHFFFAOYSA-N 1 2 450.280 2.326 50 0 JEAALO CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(C)(C)[NH+]3CCOCC3)cc2)cc1 ZINC000032676052 556469555 /nfs/dbraw/zinc/46/95/55/556469555.db2.gz CSGPNNLKAQBPMW-UHFFFAOYSA-N 1 2 473.595 2.208 50 0 JEAALO O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000032721179 556474561 /nfs/dbraw/zinc/47/45/61/556474561.db2.gz KEJQCYULNWRCMU-KRWDZBQOSA-N 1 2 458.005 2.260 50 0 JEAALO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)n(C)c1 ZINC000032841823 556508014 /nfs/dbraw/zinc/50/80/14/556508014.db2.gz VADHHGWEVYPPPL-UHFFFAOYSA-N 1 2 462.620 2.240 50 0 JEAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2F)cc1 ZINC000032842312 556508445 /nfs/dbraw/zinc/50/84/45/556508445.db2.gz PLNGSGCXGKEBHT-OAQYLSRUSA-N 1 2 458.515 2.336 50 0 JEAALO Cc1nn(-c2ccccn2)c2ncc(C(=O)OCC(=O)N3CCN(c4cccc[nH+]4)CC3)cc12 ZINC000032922173 556541652 /nfs/dbraw/zinc/54/16/52/556541652.db2.gz LYZABIRPVNWIHS-UHFFFAOYSA-N 1 2 457.494 2.025 50 0 JEAALO CCN(CC)c1ccc(CNC(=O)C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)c[nH+]1 ZINC000032937373 556552364 /nfs/dbraw/zinc/55/23/64/556552364.db2.gz SOAGGXGJJZTGQT-UHFFFAOYSA-N 1 2 453.543 2.184 50 0 JEAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4Cl)CC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000054263562 569589651 /nfs/dbraw/zinc/58/96/51/569589651.db2.gz YBVQVRKVOSZRST-UHFFFAOYSA-N 1 2 478.984 2.458 50 0 JEAALO CCCCn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952410 569593206 /nfs/dbraw/zinc/59/32/06/569593206.db2.gz YKMRZQLRRALXKW-UHFFFAOYSA-N 1 2 475.391 2.308 50 0 JEAALO Cn1c2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952599 569593246 /nfs/dbraw/zinc/59/32/46/569593246.db2.gz QQDMJRGUYMGZHK-UHFFFAOYSA-N 1 2 464.957 2.447 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414840 569600155 /nfs/dbraw/zinc/60/01/55/569600155.db2.gz UXNWKLOABBARMA-HSZRJFAPSA-N 1 2 466.538 2.307 50 0 JEAALO O=C(/C=C/c1cccc(Br)c1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000062566488 569611038 /nfs/dbraw/zinc/61/10/38/569611038.db2.gz ZIZOHAUYCNWJFH-BQYQJAHWSA-N 1 2 479.400 2.126 50 0 JEAALO C[C@@H]1CCCN(c2nn3c(nc(=O)cc3C(=O)N3CC[NH+](Cc4ccccc4)CC3)s2)C1 ZINC000064836758 569636940 /nfs/dbraw/zinc/63/69/40/569636940.db2.gz GVJBJJLCPXVLQS-QGZVFWFLSA-N 1 2 452.584 2.345 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691500 569646168 /nfs/dbraw/zinc/64/61/68/569646168.db2.gz UURJHZWROTWNDG-JTHBVZDNSA-N 1 2 464.509 2.194 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691500 569646169 /nfs/dbraw/zinc/64/61/69/569646169.db2.gz UURJHZWROTWNDG-JTHBVZDNSA-N 1 2 464.509 2.194 50 0 JEAALO COCC[NH+]1CCN(C(=O)CCc2nnc(-c3ccc(OCC4CCC4)cc3)[nH]c2=O)CC1 ZINC000034764179 569658322 /nfs/dbraw/zinc/65/83/22/569658322.db2.gz ICVVCFVJSSYNGI-UHFFFAOYSA-N 1 2 455.559 2.146 50 0 JEAALO O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034768517 569658894 /nfs/dbraw/zinc/65/88/94/569658894.db2.gz YKUGYAMWUZIBHM-UHFFFAOYSA-N 1 2 461.522 2.174 50 0 JEAALO O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c2)o1)N1CCCCC1 ZINC000065098975 569661901 /nfs/dbraw/zinc/66/19/01/569661901.db2.gz HYOUJTBEXUATMQ-UHFFFAOYSA-N 1 2 488.595 2.330 50 0 JEAALO CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc[nH+]3)CC1)C(=O)CS2 ZINC000065314906 569672714 /nfs/dbraw/zinc/67/27/14/569672714.db2.gz NCLMJBABNCKYBP-UHFFFAOYSA-N 1 2 467.595 2.351 50 0 JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(-c4nnc(N(C)C)o4)cc1)[N@H+](C)CC3)OCO2 ZINC000035139419 569675562 /nfs/dbraw/zinc/67/55/62/569675562.db2.gz AMKWZUASNQKWLN-SFHVURJKSA-N 1 2 476.497 2.093 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(-c4nnc(N(C)C)o4)cc1)[N@@H+](C)CC3)OCO2 ZINC000035139419 569675563 /nfs/dbraw/zinc/67/55/63/569675563.db2.gz AMKWZUASNQKWLN-SFHVURJKSA-N 1 2 476.497 2.093 50 0 biogenic JEAALO CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c1 ZINC000035301082 569679813 /nfs/dbraw/zinc/67/98/13/569679813.db2.gz QFAMJEACIDXQTK-MRXNPFEDSA-N 1 2 462.597 2.340 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)CNC(=O)c1ccc2ccccc2c1 ZINC000035351354 569681698 /nfs/dbraw/zinc/68/16/98/569681698.db2.gz NLEWVVREASLQFJ-UHFFFAOYSA-N 1 2 496.589 2.153 50 0 JEAALO CCOc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)ccc1OCc1cccnc1 ZINC000071892547 569699125 /nfs/dbraw/zinc/69/91/25/569699125.db2.gz GREYUUHMKHSPRL-NHCUHLMSSA-N 1 2 473.595 2.441 50 0 JEAALO CN(C)S(=O)(=O)c1ccc2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2ccccc2)c1 ZINC000035561387 569704436 /nfs/dbraw/zinc/70/44/36/569704436.db2.gz XJAAORWGEXYNDR-UHFFFAOYSA-N 1 2 470.595 2.002 50 0 JEAALO Cc1[nH+]ccn1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nn1 ZINC000077197108 569705113 /nfs/dbraw/zinc/70/51/13/569705113.db2.gz KRDOPGMWBSHVSH-UHFFFAOYSA-N 1 2 464.511 2.431 50 0 JEAALO COc1ccccc1/C=C\C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035681210 569706668 /nfs/dbraw/zinc/70/66/68/569706668.db2.gz VDXXTTXHOQPKHY-GHXNOFRVSA-N 1 2 474.608 2.158 50 0 JEAALO COc1cc2c3cnn(CN4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c(=O)c3n(C)c2cc1OC ZINC000079477933 569707460 /nfs/dbraw/zinc/70/74/60/569707460.db2.gz OBZHOVFPGWKSPD-UHFFFAOYSA-N 1 2 491.548 2.409 50 0 JEAALO O=C(CN1CC[NH+]([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1Cl ZINC000084519425 569709261 /nfs/dbraw/zinc/70/92/61/569709261.db2.gz PNZZWHUGQJVLOH-HSZRJFAPSA-N 1 2 456.974 2.496 50 0 JEAALO CC(C)(C)NC(=O)C[NH+]1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000095356701 569722775 /nfs/dbraw/zinc/72/27/75/569722775.db2.gz LMLCYLUBCABWIZ-MHZLTWQESA-N 1 2 477.609 2.166 50 0 JEAALO C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401237 569723183 /nfs/dbraw/zinc/72/31/83/569723183.db2.gz PSURDJLRALXSSP-LJQANCHMSA-N 1 2 455.603 2.159 50 0 JEAALO COc1ccc(-c2cc3ccc(OCC[NH+]4CCN(CCO)CC4)cc3oc2=O)cc1OC ZINC000095481159 569724721 /nfs/dbraw/zinc/72/47/21/569724721.db2.gz FFDMUEJGIJUMQN-UHFFFAOYSA-N 1 2 454.523 2.466 50 0 JEAALO CC(C)(C)C(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1 ZINC000035926385 569729576 /nfs/dbraw/zinc/72/95/76/569729576.db2.gz WQHLECORQAEJGT-UHFFFAOYSA-N 1 2 473.021 2.440 50 0 JEAALO CCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4OC)CC3)cc(=O)[nH]2)CC1 ZINC000035926254 569729636 /nfs/dbraw/zinc/72/96/36/569729636.db2.gz LKDMUCNZERMDOB-UHFFFAOYSA-N 1 2 482.629 2.330 50 0 JEAALO CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CC[NH+](CC)CC3)c1)NC(=O)CCC2=O ZINC000095924686 569729753 /nfs/dbraw/zinc/72/97/53/569729753.db2.gz DKICBPJPWUOZJJ-UHFFFAOYSA-N 1 2 459.572 2.120 50 0 JEAALO COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)C=C2 ZINC000096116517 569735474 /nfs/dbraw/zinc/73/54/74/569735474.db2.gz NHQBBLDKRQYEHQ-UHFFFAOYSA-N 1 2 479.533 2.132 50 0 biogenic JEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC ZINC000035991169 569744383 /nfs/dbraw/zinc/74/43/83/569744383.db2.gz OYKOCZTUPGCAOL-KKSFZXQISA-N 1 2 489.569 2.492 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC ZINC000035991169 569744384 /nfs/dbraw/zinc/74/43/84/569744384.db2.gz OYKOCZTUPGCAOL-KKSFZXQISA-N 1 2 489.569 2.492 50 0 JEAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000036378965 569773773 /nfs/dbraw/zinc/77/37/73/569773773.db2.gz YAPZUDRGINLDBB-UHFFFAOYSA-N 1 2 462.597 2.210 50 0 JEAALO CCc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037511747 569791826 /nfs/dbraw/zinc/79/18/26/569791826.db2.gz JFAKXHLPQIAIQG-IBGZPJMESA-N 1 2 495.576 2.073 50 0 JEAALO CNS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3cc(OC)ccc3OC)CC2)ccc1Cl ZINC000040159607 569822556 /nfs/dbraw/zinc/82/25/56/569822556.db2.gz MHXMELFYIKJDBB-UHFFFAOYSA-N 1 2 467.975 2.223 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)C2)cc1 ZINC000103340195 569834697 /nfs/dbraw/zinc/83/46/97/569834697.db2.gz PWHIPNORGBCEJD-XUZZJYLKSA-N 1 2 487.622 2.286 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[nH]2)C1 ZINC000049421231 569846960 /nfs/dbraw/zinc/84/69/60/569846960.db2.gz YZLQZVIMANSHQO-GOSISDBHSA-N 1 2 467.595 2.316 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000104937935 569847522 /nfs/dbraw/zinc/84/75/22/569847522.db2.gz OYKOCZTUPGCAOL-IIBYNOLFSA-N 1 2 489.569 2.492 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000104937935 569847524 /nfs/dbraw/zinc/84/75/24/569847524.db2.gz OYKOCZTUPGCAOL-IIBYNOLFSA-N 1 2 489.569 2.492 50 0 JEAALO C[C@@H]1CN(C(=O)C2CC[NH+](CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)CC2)C[C@@H](C)O1 ZINC000106184940 569853928 /nfs/dbraw/zinc/85/39/28/569853928.db2.gz QUELFUTYDNFQMT-XCGNWRKASA-N 1 2 482.503 2.301 50 0 JEAALO O=C(c1ccc2c(c1)OCO2)N(CC1CC1)C[C@H]1C[N@H+](C[C@@H](O)COc2ccccc2)CCO1 ZINC000169678405 569869141 /nfs/dbraw/zinc/86/91/41/569869141.db2.gz JEZQKVRSYPBCAK-FYYLOGMGSA-N 1 2 468.550 2.408 50 0 JEAALO O=C(c1ccc2c(c1)OCO2)N(CC1CC1)C[C@H]1C[N@@H+](C[C@@H](O)COc2ccccc2)CCO1 ZINC000169678405 569869142 /nfs/dbraw/zinc/86/91/42/569869142.db2.gz JEZQKVRSYPBCAK-FYYLOGMGSA-N 1 2 468.550 2.408 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169679947 569870048 /nfs/dbraw/zinc/87/00/48/569870048.db2.gz UURJHZWROTWNDG-FYYLOGMGSA-N 1 2 464.509 2.194 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169679947 569870049 /nfs/dbraw/zinc/87/00/49/569870049.db2.gz UURJHZWROTWNDG-FYYLOGMGSA-N 1 2 464.509 2.194 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230137688 570045681 /nfs/dbraw/zinc/04/56/81/570045681.db2.gz VPHXXWRLENFMPY-RDGATRHJSA-N 1 2 480.609 2.020 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230138142 570045785 /nfs/dbraw/zinc/04/57/85/570045785.db2.gz OCCGTHSSZLNUSS-RSXGOPAZSA-N 1 2 464.610 2.320 50 0 JEAALO COc1ccccc1OCC[NH+]1CCN(C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000252549026 570083353 /nfs/dbraw/zinc/08/33/53/570083353.db2.gz QPOPGKVDCPVTDL-HXUWFJFHSA-N 1 2 466.538 2.399 50 0 JEAALO O=C(NC[C@H]1CCCO1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263616365 570173070 /nfs/dbraw/zinc/17/30/70/570173070.db2.gz IHSSDXBUWXSUTR-KNQAVFIVSA-N 1 2 458.538 2.131 50 0 JEAALO C[C@@H](O)CNc1[nH+]c2ccccc2n1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000006147852 194415277 /nfs/dbraw/zinc/41/52/77/194415277.db2.gz UYEFTSINARPGEK-KZIRBZLESA-N 1 2 455.584 2.405 50 0 JEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000009915598 195023149 /nfs/dbraw/zinc/02/31/49/195023149.db2.gz OKVQGUFKHRKSTP-UHFFFAOYSA-N 1 2 497.621 2.396 50 0 JEAALO COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000012650509 195075610 /nfs/dbraw/zinc/07/56/10/195075610.db2.gz ONGKKMARGJFBLZ-UHFFFAOYSA-N 1 2 495.985 2.042 50 0 JEAALO O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CC[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000012628620 195060882 /nfs/dbraw/zinc/06/08/82/195060882.db2.gz JQXKYGXKDSGIIH-NRFANRHFSA-N 1 2 470.570 2.484 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)C2)cc1 ZINC000012795389 195135541 /nfs/dbraw/zinc/13/55/41/195135541.db2.gz LOLACAYJGWRLKM-QFIPXVFZSA-N 1 2 499.633 2.375 50 0 JEAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012893822 195174359 /nfs/dbraw/zinc/17/43/59/195174359.db2.gz PFXBFDVKAUYKIN-JOCHJYFZSA-N 1 2 482.606 2.037 50 0 JEAALO O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020642607 195193834 /nfs/dbraw/zinc/19/38/34/195193834.db2.gz WMWMUWNWRATZPC-IBGZPJMESA-N 1 2 491.573 2.208 50 0 JEAALO O=C(CNC(=O)N1CCc2c3ccccc3[nH]c2C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020714006 195205867 /nfs/dbraw/zinc/20/58/67/195205867.db2.gz CXNGFJWTBHCBDH-UHFFFAOYSA-N 1 2 475.549 2.309 50 0 biogenic JEAALO CCn1cc(C[N@H+]2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)c(C)n1 ZINC000020782861 195225067 /nfs/dbraw/zinc/22/50/67/195225067.db2.gz PBIDHBIJRHLWLX-UHFFFAOYSA-N 1 2 479.581 2.379 50 0 JEAALO CCn1cc(C[N@@H+]2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)c(C)n1 ZINC000020782861 195225069 /nfs/dbraw/zinc/22/50/69/195225069.db2.gz PBIDHBIJRHLWLX-UHFFFAOYSA-N 1 2 479.581 2.379 50 0 JEAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)CC1 ZINC000020999441 195265385 /nfs/dbraw/zinc/26/53/85/195265385.db2.gz MTKFACOIQGTGQP-UHFFFAOYSA-N 1 2 476.581 2.369 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000058216250 195373890 /nfs/dbraw/zinc/37/38/90/195373890.db2.gz ORJCDHMIFIJRFY-QGZVFWFLSA-N 1 2 452.536 2.388 50 0 JEAALO COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3[nH+]c4ccccc4n3C)CC1)C=C2 ZINC000096230836 130000047 /nfs/dbraw/zinc/00/00/47/130000047.db2.gz BPYMSSYXBQVSFX-UHFFFAOYSA-N 1 2 475.549 2.295 50 0 JEAALO CCCC(=O)OC[C@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036204964 519881418 /nfs/dbraw/zinc/88/14/18/519881418.db2.gz DAGNRSDPBQCPNC-HUUCEWRRSA-N 1 2 451.589 2.262 50 0 JEAALO CCCC(=O)OC[C@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036204964 519881419 /nfs/dbraw/zinc/88/14/19/519881419.db2.gz DAGNRSDPBQCPNC-HUUCEWRRSA-N 1 2 451.589 2.262 50 0 JEAALO CCOC(=O)N1CC[NH+]([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000022697595 520957645 /nfs/dbraw/zinc/95/76/45/520957645.db2.gz LQEQXZDIEXGWRN-QFIPXVFZSA-N 1 2 459.543 2.381 50 0 JEAALO CCOc1ccc(C[NH+]2CCN(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)CC2)cc1 ZINC000022810696 520971830 /nfs/dbraw/zinc/97/18/30/520971830.db2.gz YIUIVOZMNJOGKS-UHFFFAOYSA-N 1 2 490.626 2.101 50 0 JEAALO CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022788515 521234121 /nfs/dbraw/zinc/23/41/21/521234121.db2.gz UHHVNTGGDMSDQU-HXUWFJFHSA-N 1 2 453.539 2.221 50 0 JEAALO CCN(C[C@@H]1COc2ccccc2O1)C(=O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022788515 521234131 /nfs/dbraw/zinc/23/41/31/521234131.db2.gz UHHVNTGGDMSDQU-HXUWFJFHSA-N 1 2 453.539 2.221 50 0 JEAALO CCCn1c2nc(-c3cccc(C(F)(F)F)c3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000025514304 521640898 /nfs/dbraw/zinc/64/08/98/521640898.db2.gz NQGMKFPJXBSMLW-UHFFFAOYSA-N 1 2 451.449 2.314 50 0 JEAALO COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)CC1 ZINC000048375189 522289699 /nfs/dbraw/zinc/28/96/99/522289699.db2.gz YBOMUEGMLOJPCZ-UHFFFAOYSA-N 1 2 482.562 2.376 50 0 JEAALO COc1cc(C[N@H+]2CCc3c(C(=O)NCc4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000014881868 522396177 /nfs/dbraw/zinc/39/61/77/522396177.db2.gz SZYDUAHTYBPGSH-UHFFFAOYSA-N 1 2 481.505 2.176 50 0 JEAALO COc1cc(C[N@@H+]2CCc3c(C(=O)NCc4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000014881868 522396183 /nfs/dbraw/zinc/39/61/83/522396183.db2.gz SZYDUAHTYBPGSH-UHFFFAOYSA-N 1 2 481.505 2.176 50 0 JEAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207503 523776677 /nfs/dbraw/zinc/77/66/77/523776677.db2.gz GCVRICISTYEZFT-MRXNPFEDSA-N 1 2 475.567 2.276 50 0 JEAALO COCC[N@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207503 523776683 /nfs/dbraw/zinc/77/66/83/523776683.db2.gz GCVRICISTYEZFT-MRXNPFEDSA-N 1 2 475.567 2.276 50 0 JEAALO COCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3ncccc3C)CC2)(c2ccccc2Cl)C1=O ZINC000014880602 523798943 /nfs/dbraw/zinc/79/89/43/523798943.db2.gz IMUDCGKHBQGDFE-SANMLTNESA-N 1 2 499.011 2.421 50 0 JEAALO COCCNC(=O)c1cccc(CSc2nc(N3CCN(C(C)=O)CC3)c(C)c(C)[nH+]2)c1 ZINC000036063006 523927832 /nfs/dbraw/zinc/92/78/32/523927832.db2.gz AIVWMMMQXUUYBV-UHFFFAOYSA-N 1 2 457.600 2.430 50 0 JEAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]3C2)cn1 ZINC000014751840 524303650 /nfs/dbraw/zinc/30/36/50/524303650.db2.gz VLFLXBCKQUHRQC-LADGPHEKSA-N 1 2 484.560 2.116 50 0 JEAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]3C2)cn1 ZINC000014751840 524303656 /nfs/dbraw/zinc/30/36/56/524303656.db2.gz VLFLXBCKQUHRQC-LADGPHEKSA-N 1 2 484.560 2.116 50 0 JEAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)cn1 ZINC000014751160 524304153 /nfs/dbraw/zinc/30/41/53/524304153.db2.gz CKRWNOHGDUTZSE-RBBKRZOGSA-N 1 2 451.571 2.363 50 0 JEAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)cn1 ZINC000014751160 524304160 /nfs/dbraw/zinc/30/41/60/524304160.db2.gz CKRWNOHGDUTZSE-RBBKRZOGSA-N 1 2 451.571 2.363 50 0 JEAALO COc1ccccc1/C=C/CN1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000014987050 524320772 /nfs/dbraw/zinc/32/07/72/524320772.db2.gz FTYBYLPUZXBJEP-VMPITWQZSA-N 1 2 491.592 2.454 50 0 JEAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3ccccn3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000021865841 524495626 /nfs/dbraw/zinc/49/56/26/524495626.db2.gz PWRBWOCFMKWERM-UHFFFAOYSA-N 1 2 487.626 2.021 50 0 JEAALO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000012470015 524517469 /nfs/dbraw/zinc/51/74/69/524517469.db2.gz YSQSMBWIVUQUSF-JOCHJYFZSA-N 1 2 498.605 2.367 50 0 JEAALO C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000023702954 525890903 /nfs/dbraw/zinc/89/09/03/525890903.db2.gz UULKWGNBNWFARM-DEOSSOPVSA-N 1 2 456.543 2.254 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 ZINC000022714607 526320128 /nfs/dbraw/zinc/32/01/28/526320128.db2.gz BNJRYWMIBKCCFP-UHFFFAOYSA-N 1 2 457.534 2.249 50 0 JEAALO O=C(C[NH+]1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)NC[C@H]1CCCO1 ZINC000022807785 526777175 /nfs/dbraw/zinc/77/71/75/526777175.db2.gz YCROQSBUGMCSDP-OAHLLOKOSA-N 1 2 473.624 2.126 50 0 JEAALO O=C(NCc1ccncc1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033033858 526794050 /nfs/dbraw/zinc/79/40/50/526794050.db2.gz WSDIWQPDRZGGPY-UHFFFAOYSA-N 1 2 469.542 2.361 50 0 JEAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000016471648 526857559 /nfs/dbraw/zinc/85/75/59/526857559.db2.gz JDUCZAGMRUUGID-UNMCSNQZSA-N 1 2 482.606 2.037 50 0 JEAALO O=c1[nH]c(CN(CC[NH+]2CCOCC2)C[C@H](O)COc2ccccc2)nc2sc3c(c21)CCCC3 ZINC000036156035 527436662 /nfs/dbraw/zinc/43/66/62/527436662.db2.gz FRJYRROTMBLSCT-IBGZPJMESA-N 1 2 498.649 2.438 50 0 JEAALO S=C1N(CN2CCN(c3ccccc3)CC2)CCN1C[NH+]1CCN(c2ccccc2)CC1 ZINC000000821569 553786728 /nfs/dbraw/zinc/78/67/28/553786728.db2.gz CYIIIYYLMRGFGP-UHFFFAOYSA-N 1 2 450.656 2.448 50 0 JEAALO 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O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cc(-c2ccccc2)[nH]n1 ZINC000023909266 556100686 /nfs/dbraw/zinc/10/06/86/556100686.db2.gz CSARDUQSEJXUBE-UHFFFAOYSA-N 1 2 469.567 2.330 50 0 JEAALO O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023935714 556102016 /nfs/dbraw/zinc/10/20/16/556102016.db2.gz SNUVNIWOLVKOFN-UHFFFAOYSA-N 1 2 484.560 2.321 50 0 JEAALO COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000023956595 556105573 /nfs/dbraw/zinc/10/55/73/556105573.db2.gz NITLCHWPKIWWFK-UHFFFAOYSA-N 1 2 499.593 2.134 50 0 JEAALO Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)C2=O)cc1 ZINC000024135621 556122737 /nfs/dbraw/zinc/12/27/37/556122737.db2.gz JRJAXWBKTXONDH-SANMLTNESA-N 1 2 462.550 2.041 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)CCn3cnc4cc(OC)c(OC)cc4c3=O)CC2)cc1 ZINC000024528539 556134960 /nfs/dbraw/zinc/13/49/60/556134960.db2.gz RCDYXOFGSLVYTH-UHFFFAOYSA-N 1 2 496.564 2.036 50 0 JEAALO C[C@]1(CSc2ccccc2C(=O)N2CC[NH+](CCOc3ccccc3)CC2)NC(=O)NC1=O ZINC000024573197 556136244 /nfs/dbraw/zinc/13/62/44/556136244.db2.gz BCSAZHPVUTULJS-XMMPIXPASA-N 1 2 468.579 2.214 50 0 JEAALO Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)[nH+]c3n4CCCCC3)CC2)cc1C(N)=O ZINC000024720107 556147104 /nfs/dbraw/zinc/14/71/04/556147104.db2.gz DIRNQJHXDTWKBO-UHFFFAOYSA-N 1 2 498.609 2.240 50 0 JEAALO O=C(c1ccc(-n2cc[nH+]c2)nc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000025152477 556193423 /nfs/dbraw/zinc/19/34/23/556193423.db2.gz CBUOQVBVFFINID-UHFFFAOYSA-N 1 2 461.913 2.429 50 0 JEAALO Cc1cc(C)cc(-n2nnnc2SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c1 ZINC000025572487 556221870 /nfs/dbraw/zinc/22/18/70/556221870.db2.gz RLHQJQPDRTWCDL-OAQYLSRUSA-N 1 2 452.584 2.388 50 0 JEAALO Cc1cc(C)cc(-n2nnnc2SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c1 ZINC000025572487 556221872 /nfs/dbraw/zinc/22/18/72/556221872.db2.gz RLHQJQPDRTWCDL-OAQYLSRUSA-N 1 2 452.584 2.388 50 0 JEAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N1CCc2ccccc2C1 ZINC000017179652 556234400 /nfs/dbraw/zinc/23/44/00/556234400.db2.gz VDQWYPJRPMNNLN-KRWDZBQOSA-N 1 2 460.625 2.083 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCN(c4ccccc4C)CC3)CC2)c(C)c1 ZINC000013042293 556248918 /nfs/dbraw/zinc/24/89/18/556248918.db2.gz HZFJGDFKOPYWAR-UHFFFAOYSA-N 1 2 470.639 2.267 50 0 JEAALO COc1cccc([C@@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2[nH+]ccn2C)c1 ZINC000017522262 556261792 /nfs/dbraw/zinc/26/17/92/556261792.db2.gz GUOLJCOYRRPVQI-OAQYLSRUSA-N 1 2 490.607 2.281 50 0 JEAALO COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1OC ZINC000013109056 556307217 /nfs/dbraw/zinc/30/72/17/556307217.db2.gz XDCYMPGFCPSXOB-UHFFFAOYSA-N 1 2 495.573 2.484 50 0 JEAALO CC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)C1=O ZINC000019797479 556375564 /nfs/dbraw/zinc/37/55/64/556375564.db2.gz PHTQOLBINIRYOP-UHFFFAOYSA-N 1 2 485.562 2.076 50 0 JEAALO CCOc1ccc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000032753222 556485834 /nfs/dbraw/zinc/48/58/34/556485834.db2.gz SLMUIHPLJYYXLN-UHFFFAOYSA-N 1 2 488.610 2.336 50 0 JEAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2F)cc1 ZINC000032842310 556508376 /nfs/dbraw/zinc/50/83/76/556508376.db2.gz PLNGSGCXGKEBHT-NRFANRHFSA-N 1 2 458.515 2.336 50 0 JEAALO C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)C1=O ZINC000032935497 556550897 /nfs/dbraw/zinc/55/08/97/556550897.db2.gz NOUFUKDVDOXMQQ-QFIPXVFZSA-N 1 2 481.519 2.060 50 0 JEAALO Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CC[NH+](C)CC3)c2C)cc1 ZINC000036047288 563121858 /nfs/dbraw/zinc/12/18/58/563121858.db2.gz PUSKNGNFKHCXSN-UHFFFAOYSA-N 1 2 451.614 2.373 50 0 JEAALO COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056896085 563206110 /nfs/dbraw/zinc/20/61/10/563206110.db2.gz LCKSWKPGPXGJDY-SANMLTNESA-N 1 2 487.604 2.429 50 0 JEAALO O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056896087 563206124 /nfs/dbraw/zinc/20/61/24/563206124.db2.gz ILXFGOPHIURIMA-VWLOTQADSA-N 1 2 457.578 2.420 50 0 JEAALO O=C(NCc1ccncc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945543 563206360 /nfs/dbraw/zinc/20/63/60/563206360.db2.gz UWQBMLCDUGMZAE-NRFANRHFSA-N 1 2 451.502 2.110 50 0 JEAALO CC(C)CN(C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000059946036 563209429 /nfs/dbraw/zinc/20/94/29/563209429.db2.gz BUGJMJOQGRJOAY-UHFFFAOYSA-N 1 2 491.036 2.239 50 0 JEAALO CCCn1c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952363 569593230 /nfs/dbraw/zinc/59/32/30/569593230.db2.gz QOTLAPFLONHWMK-UHFFFAOYSA-N 1 2 451.358 2.462 50 0 JEAALO CCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952362 569593232 /nfs/dbraw/zinc/59/32/32/569593232.db2.gz WYJKATJMYWKZJZ-UHFFFAOYSA-N 1 2 451.358 2.462 50 0 JEAALO Cc1cccc(Cn2c(N3CC[NH+](Cc4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952639 569593269 /nfs/dbraw/zinc/59/32/69/569593269.db2.gz BTVNEFSVMYAQLY-UHFFFAOYSA-N 1 2 462.529 2.241 50 0 JEAALO CCOCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952923 569593605 /nfs/dbraw/zinc/59/36/05/569593605.db2.gz HDNFFGZNANHQCC-UHFFFAOYSA-N 1 2 481.384 2.089 50 0 JEAALO COC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414581 569599980 /nfs/dbraw/zinc/59/99/80/569599980.db2.gz KSXKTMZUVFTSAW-HXUWFJFHSA-N 1 2 474.558 2.465 50 0 JEAALO COC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414581 569599981 /nfs/dbraw/zinc/59/99/81/569599981.db2.gz KSXKTMZUVFTSAW-HXUWFJFHSA-N 1 2 474.558 2.465 50 0 JEAALO O=C(c1ccccc1F)N(CC[NH+]1CCOCC1)C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCO1 ZINC000034686226 569645110 /nfs/dbraw/zinc/64/51/10/569645110.db2.gz OBWXCJPEFUCSIX-IBGZPJMESA-N 1 2 491.510 2.420 50 0 JEAALO COc1cccc(C[N@@H+]2CCO[C@@H](CN3CCN(C(=O)c4c(OC)cccc4OC)CC3)C2)c1 ZINC000034691822 569646327 /nfs/dbraw/zinc/64/63/27/569646327.db2.gz FRDKGWYNUYKNSO-QFIPXVFZSA-N 1 2 469.582 2.371 50 0 JEAALO COc1cccc(C[N@H+]2CCO[C@@H](CN3CCN(C(=O)c4c(OC)cccc4OC)CC3)C2)c1 ZINC000034691822 569646328 /nfs/dbraw/zinc/64/63/28/569646328.db2.gz FRDKGWYNUYKNSO-QFIPXVFZSA-N 1 2 469.582 2.371 50 0 JEAALO COc1cccc(CN2CCO[C@@H](C[NH+]3CCN(C(=O)c4c(OC)cccc4OC)CC3)C2)c1 ZINC000034691822 569646329 /nfs/dbraw/zinc/64/63/29/569646329.db2.gz FRDKGWYNUYKNSO-QFIPXVFZSA-N 1 2 469.582 2.371 50 0 JEAALO CN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c(Cl)c1)S(C)(=O)=O ZINC000065364969 569675415 /nfs/dbraw/zinc/67/54/15/569675415.db2.gz JGZZDPOWKHXUEK-UHFFFAOYSA-N 1 2 451.976 2.498 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000067204984 569677627 /nfs/dbraw/zinc/67/76/27/569677627.db2.gz NOAKLNPYTLBQSF-DEOSSOPVSA-N 1 2 494.548 2.023 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000067204984 569677628 /nfs/dbraw/zinc/67/76/28/569677628.db2.gz NOAKLNPYTLBQSF-DEOSSOPVSA-N 1 2 494.548 2.023 50 0 JEAALO C[N@H+](CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)Cc1cnn(-c2ccccc2)c1 ZINC000035278821 569679424 /nfs/dbraw/zinc/67/94/24/569679424.db2.gz MWSURSNSJQUPES-UHFFFAOYSA-N 1 2 464.545 2.226 50 0 JEAALO C[N@@H+](CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)Cc1cnn(-c2ccccc2)c1 ZINC000035278821 569679425 /nfs/dbraw/zinc/67/94/25/569679425.db2.gz MWSURSNSJQUPES-UHFFFAOYSA-N 1 2 464.545 2.226 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)COc1cccc2c1OC(C)(C)C2 ZINC000035354918 569681897 /nfs/dbraw/zinc/68/18/97/569681897.db2.gz VUNOEYYEUMFOHF-UHFFFAOYSA-N 1 2 489.594 2.362 50 0 JEAALO O=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035514948 569698713 /nfs/dbraw/zinc/69/87/13/569698713.db2.gz SVENHXUQUBVWMR-UHFFFAOYSA-N 1 2 479.610 2.254 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3cccs3)cc2)CC1 ZINC000035681215 569706690 /nfs/dbraw/zinc/70/66/90/569706690.db2.gz HHBNSWRPKLPNRM-RMKNXTFCSA-N 1 2 450.611 2.211 50 0 JEAALO Cc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035681173 569706688 /nfs/dbraw/zinc/70/66/88/569706688.db2.gz FYKPFAHJJCPBSH-GHXNOFRVSA-N 1 2 458.609 2.458 50 0 JEAALO Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)cc1 ZINC000097527151 569745351 /nfs/dbraw/zinc/74/53/51/569745351.db2.gz NAKHAAQWKXWRKS-FQEVSTJZSA-N 1 2 477.609 2.148 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3cc4c(cc3Cl)OCCO4)nc2)CC1 ZINC000036021437 569750247 /nfs/dbraw/zinc/75/02/47/569750247.db2.gz MMXVKLSAVOVCAA-UHFFFAOYSA-N 1 2 499.014 2.173 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)N3CCCC3)c3ccccc3)nc2)CC1 ZINC000036379683 569773721 /nfs/dbraw/zinc/77/37/21/569773721.db2.gz VMSLNJJVUOMJBW-NRFANRHFSA-N 1 2 460.625 2.474 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)nc2)CC1 ZINC000036379687 569773792 /nfs/dbraw/zinc/77/37/92/569773792.db2.gz VMSLNJJVUOMJBW-OAQYLSRUSA-N 1 2 460.625 2.474 50 0 JEAALO Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)C2CCCCC2)c(C)c1 ZINC000038556549 569805315 /nfs/dbraw/zinc/80/53/15/569805315.db2.gz HBRJPVFFCAYSFE-UHFFFAOYSA-N 1 2 451.633 2.384 50 0 JEAALO COc1ccc(C[N@@H+]2CCO[C@H](CN(CCN3CCOCC3)C(=O)Cc3ccccc3)C2)cc1 ZINC000040416776 569827942 /nfs/dbraw/zinc/82/79/42/569827942.db2.gz ZQBGZUBEPGGEIQ-SANMLTNESA-N 1 2 467.610 2.300 50 0 JEAALO COc1ccc(C[N@H+]2CCO[C@H](CN(CCN3CCOCC3)C(=O)Cc3ccccc3)C2)cc1 ZINC000040416776 569827944 /nfs/dbraw/zinc/82/79/44/569827944.db2.gz ZQBGZUBEPGGEIQ-SANMLTNESA-N 1 2 467.610 2.300 50 0 JEAALO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)o1)NCCn1nc(-c2ccco2)ccc1=O ZINC000049448601 569848053 /nfs/dbraw/zinc/84/80/53/569848053.db2.gz JJAHNMZOQZTWTE-UHFFFAOYSA-N 1 2 491.533 2.456 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318358 569851484 /nfs/dbraw/zinc/85/14/84/569851484.db2.gz XMEWBRPUGHJTCE-XMMPIXPASA-N 1 2 478.549 2.323 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318358 569851485 /nfs/dbraw/zinc/85/14/85/569851485.db2.gz XMEWBRPUGHJTCE-XMMPIXPASA-N 1 2 478.549 2.323 50 0 JEAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)N2CCCC2)cn3C2CC2)CC1 ZINC000051364296 569852157 /nfs/dbraw/zinc/85/21/57/569852157.db2.gz OQUAGVPIBVOQEA-UHFFFAOYSA-N 1 2 470.545 2.397 50 0 JEAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680618 569870616 /nfs/dbraw/zinc/87/06/16/569870616.db2.gz CVKWNURSNPMLIT-MOPGFXCFSA-N 1 2 480.499 2.062 50 0 JEAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680618 569870617 /nfs/dbraw/zinc/87/06/17/569870617.db2.gz CVKWNURSNPMLIT-MOPGFXCFSA-N 1 2 480.499 2.062 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680619 569870689 /nfs/dbraw/zinc/87/06/89/569870689.db2.gz CVKWNURSNPMLIT-RTBURBONSA-N 1 2 480.499 2.062 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680619 569870690 /nfs/dbraw/zinc/87/06/90/569870690.db2.gz CVKWNURSNPMLIT-RTBURBONSA-N 1 2 480.499 2.062 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[N@H+](Cc3ccoc3)C2)nn1 ZINC000208296407 569875297 /nfs/dbraw/zinc/87/52/97/569875297.db2.gz LMFFTLDHPFHPRO-GCJKJVERSA-N 1 2 462.510 2.314 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[N@@H+](Cc3ccoc3)C2)nn1 ZINC000208296407 569875298 /nfs/dbraw/zinc/87/52/98/569875298.db2.gz LMFFTLDHPFHPRO-GCJKJVERSA-N 1 2 462.510 2.314 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230137948 570045608 /nfs/dbraw/zinc/04/56/08/570045608.db2.gz NSYSJNBYXLWVAR-NOZRDPDXSA-N 1 2 450.583 2.011 50 0 JEAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444052 570080625 /nfs/dbraw/zinc/08/06/25/570080625.db2.gz WRGPPFOMGYEMAG-MHECFPHRSA-N 1 2 450.495 2.093 50 0 JEAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444052 570080626 /nfs/dbraw/zinc/08/06/26/570080626.db2.gz WRGPPFOMGYEMAG-MHECFPHRSA-N 1 2 450.495 2.093 50 0 JEAALO COc1cc([C@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c(O)cc(C)oc2=O)cc(OC)c1OC ZINC000253471302 570099273 /nfs/dbraw/zinc/09/92/73/570099273.db2.gz PFGNIVLFMMIYFY-INIZCTEOSA-N 1 2 457.483 2.284 50 0 JEAALO COc1cc([C@H](CC(=O)NCCc2c[nH]c[nH+]2)c2c(O)cc(C)oc2=O)cc(OC)c1OC ZINC000253471302 570099275 /nfs/dbraw/zinc/09/92/75/570099275.db2.gz PFGNIVLFMMIYFY-INIZCTEOSA-N 1 2 457.483 2.284 50 0 JEAALO CCn1ccc(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@@H](c3ccc(OC)cc3)C4)CC2)n1 ZINC000263619627 570173660 /nfs/dbraw/zinc/17/36/60/570173660.db2.gz ZRLKFUXCNGIBPC-HSZRJFAPSA-N 1 2 465.558 2.169 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@@H+](Cc1ccccc1Cl)CC2 ZINC000299764128 570175002 /nfs/dbraw/zinc/17/50/02/570175002.db2.gz TWYYQXMGNDNEGE-UHFFFAOYSA-N 1 2 457.918 2.190 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@H+](Cc1ccccc1Cl)CC2 ZINC000299764128 570175003 /nfs/dbraw/zinc/17/50/03/570175003.db2.gz TWYYQXMGNDNEGE-UHFFFAOYSA-N 1 2 457.918 2.190 50 0 JEAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC(C)(C)c3ccccc3)c2)CC1 ZINC000408525050 570185696 /nfs/dbraw/zinc/18/56/96/570185696.db2.gz IUPCPSWDAUDMHS-NRFANRHFSA-N 1 2 459.612 2.429 50 0 JEAALO Cc1ccccc1-n1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1N1CCOCC1 ZINC000009950166 195033027 /nfs/dbraw/zinc/03/30/27/195033027.db2.gz GIBKFLLKBINKCZ-UHFFFAOYSA-N 1 2 479.610 2.248 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3C[N@H+](Cc4ccccc4)CCO3)CC2)cc1 ZINC000012783570 195126044 /nfs/dbraw/zinc/12/60/44/195126044.db2.gz ZQWRYBRINPRQAS-QHCPKHFHSA-N 1 2 487.622 2.113 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)CC2)cc1 ZINC000012783570 195126047 /nfs/dbraw/zinc/12/60/47/195126047.db2.gz ZQWRYBRINPRQAS-QHCPKHFHSA-N 1 2 487.622 2.113 50 0 JEAALO O=C(C[NH+]1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1 ZINC000012818392 195147963 /nfs/dbraw/zinc/14/79/63/195147963.db2.gz ZWIVXLQHGAEIGW-QFIPXVFZSA-N 1 2 488.585 2.198 50 0 JEAALO CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012823786 195150319 /nfs/dbraw/zinc/15/03/19/195150319.db2.gz ZEOBHYIEFHYBGW-HXUWFJFHSA-N 1 2 466.991 2.191 50 0 JEAALO O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020642610 195193801 /nfs/dbraw/zinc/19/38/01/195193801.db2.gz WMWMUWNWRATZPC-LJQANCHMSA-N 1 2 491.573 2.208 50 0 JEAALO CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3nnnc1NCC[NH+]1CCOCC1 ZINC000020639127 195192535 /nfs/dbraw/zinc/19/25/35/195192535.db2.gz HBUXDYPCJSDARJ-UHFFFAOYSA-N 1 2 485.614 2.067 50 0 JEAALO CCOC(=O)c1ccc(NC(=S)N(CC[NH+]2CCOCC2)C2CCN(C(C)=O)CC2)cc1 ZINC000020730291 195209588 /nfs/dbraw/zinc/20/95/88/195209588.db2.gz GEIFVKVUZKWMJJ-UHFFFAOYSA-N 1 2 462.616 2.205 50 0 JEAALO CCOC(=O)c1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2O)cc1 ZINC000020756338 195215967 /nfs/dbraw/zinc/21/59/67/195215967.db2.gz CSJPZXNBOSNJRE-NRFANRHFSA-N 1 2 476.489 2.133 50 0 biogenic JEAALO CC1(C)CCc2c(cc(OCC(=O)NCC[NH+]3CCOCC3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000020757646 195216569 /nfs/dbraw/zinc/21/65/69/195216569.db2.gz CDADBKLXZLEVTM-UHFFFAOYSA-N 1 2 456.539 2.213 50 0 biogenic JEAALO CC(=O)N1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2C[C@@H]1C ZINC000058034172 195363451 /nfs/dbraw/zinc/36/34/51/195363451.db2.gz BXLSBVZIDQGMKJ-KRWDZBQOSA-N 1 2 460.575 2.224 50 0 JEAALO O=C(CCN1C(=O)NC2(CCCCC2)C1=O)N1CCN(Cc2cn3cc(Cl)ccc3[nH+]2)CC1 ZINC000058158384 195367758 /nfs/dbraw/zinc/36/77/58/195367758.db2.gz MNSXYQNSSDTSQG-UHFFFAOYSA-N 1 2 472.977 2.277 50 0 JEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000058159116 195367976 /nfs/dbraw/zinc/36/79/76/195367976.db2.gz HTFJGPYFTISXPB-GOSISDBHSA-N 1 2 458.584 2.326 50 0 JEAALO O=C(Cn1c2ccccc2nc1SC(F)F)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000058324721 195377670 /nfs/dbraw/zinc/37/76/70/195377670.db2.gz RJRZTKWCBSGUJN-GOEBONIOSA-N 1 2 458.556 2.119 50 0 JEAALO O=C(C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000096331590 130071526 /nfs/dbraw/zinc/07/15/26/130071526.db2.gz NASXCLLEBQVALZ-UHFFFAOYSA-N 1 2 482.566 2.081 50 0 JEAALO CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3 ZINC000036155968 520090566 /nfs/dbraw/zinc/09/05/66/520090566.db2.gz XHVVUZSPVQCVAI-IBGZPJMESA-N 1 2 486.638 2.389 50 0 JEAALO CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3 ZINC000036155968 520090579 /nfs/dbraw/zinc/09/05/79/520090579.db2.gz XHVVUZSPVQCVAI-IBGZPJMESA-N 1 2 486.638 2.389 50 0 JEAALO CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000033129766 520463507 /nfs/dbraw/zinc/46/35/07/520463507.db2.gz LCWUUGSZHCGJBV-UHFFFAOYSA-N 1 2 483.638 2.313 50 0 JEAALO CCN(Cc1ccc2c(c1)OCCO2)C(=O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022789889 521333064 /nfs/dbraw/zinc/33/30/64/521333064.db2.gz HPWYJULRBXPFOR-UHFFFAOYSA-N 1 2 453.539 2.353 50 0 JEAALO CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022789889 521333074 /nfs/dbraw/zinc/33/30/74/521333074.db2.gz HPWYJULRBXPFOR-UHFFFAOYSA-N 1 2 453.539 2.353 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@H+](CCCOC)C[C@@H](O)COCc3ccco3)[nH]c(=O)c2c1C ZINC000036207255 521618221 /nfs/dbraw/zinc/61/82/21/521618221.db2.gz STAGTSBMMFNNJD-MRXNPFEDSA-N 1 2 493.582 2.479 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@@H+](CCCOC)C[C@@H](O)COCc3ccco3)[nH]c(=O)c2c1C ZINC000036207255 521618227 /nfs/dbraw/zinc/61/82/27/521618227.db2.gz STAGTSBMMFNNJD-MRXNPFEDSA-N 1 2 493.582 2.479 50 0 JEAALO CN(C)S(=O)(=O)c1ccc(-n2cnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000065131147 521975304 /nfs/dbraw/zinc/97/53/04/521975304.db2.gz QNNRSQUNTQRTHO-UHFFFAOYSA-N 1 2 453.568 2.081 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3ccco3)C2)nn1 ZINC000012508710 522328398 /nfs/dbraw/zinc/32/83/98/522328398.db2.gz JTOKNAVBDGGMRO-XLIONFOSSA-N 1 2 457.918 2.486 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3ccco3)C2)nn1 ZINC000012508710 522328408 /nfs/dbraw/zinc/32/84/08/522328408.db2.gz JTOKNAVBDGGMRO-XLIONFOSSA-N 1 2 457.918 2.486 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3ccco3)C2)nn1 ZINC000014975688 522331842 /nfs/dbraw/zinc/33/18/42/522331842.db2.gz JTOKNAVBDGGMRO-PXNSSMCTSA-N 1 2 457.918 2.486 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3ccco3)C2)nn1 ZINC000014975688 522331850 /nfs/dbraw/zinc/33/18/50/522331850.db2.gz JTOKNAVBDGGMRO-PXNSSMCTSA-N 1 2 457.918 2.486 50 0 JEAALO CN1C(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)nn2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000021875141 523727504 /nfs/dbraw/zinc/72/75/04/523727504.db2.gz UWVHJVHHAWMJIW-HHHXNRCGSA-N 1 2 492.624 2.134 50 0 JEAALO COc1ccc(C2(C(=O)Nc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CCOCC2)cc1 ZINC000016362177 523867202 /nfs/dbraw/zinc/86/72/02/523867202.db2.gz XCXDPANACQXPPO-UHFFFAOYSA-N 1 2 467.566 2.444 50 0 JEAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)N4CCOCC4)n23)C1 ZINC000020358415 523994809 /nfs/dbraw/zinc/99/48/09/523994809.db2.gz CDPKGLIPMVCDJP-UHFFFAOYSA-N 1 2 496.618 2.034 50 0 JEAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)N4CCOCC4)n23)C1 ZINC000020358415 523994814 /nfs/dbraw/zinc/99/48/14/523994814.db2.gz CDPKGLIPMVCDJP-UHFFFAOYSA-N 1 2 496.618 2.034 50 0 JEAALO COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020461376 524024107 /nfs/dbraw/zinc/02/41/07/524024107.db2.gz CJFDUIYFAFOGGV-UHFFFAOYSA-N 1 2 450.495 2.440 50 0 JEAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+]([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1 ZINC000022792425 524275072 /nfs/dbraw/zinc/27/50/72/524275072.db2.gz MGRUNBBLTONXNJ-RUZDIDTESA-N 1 2 450.583 2.460 50 0 JEAALO Cc1ccccc1C[C@H](C1CCN(C(=O)[C@@H](C)[NH+]2CCOCC2)CC1)N(C)C(=O)Cn1cccn1 ZINC000014881741 525198055 /nfs/dbraw/zinc/19/80/55/525198055.db2.gz JIRKIDULYGXUHH-RCZVLFRGSA-N 1 2 481.641 2.221 50 0 JEAALO CSCC[C@@H](NC(=O)c1ccco1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000014847385 525553838 /nfs/dbraw/zinc/55/38/38/525553838.db2.gz OXFJSVVPBBZZRW-LJQANCHMSA-N 1 2 458.584 2.350 50 0 JEAALO Cc1ccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)cc1 ZINC000033273546 526058395 /nfs/dbraw/zinc/05/83/95/526058395.db2.gz SSVANYNPQXTIRJ-UHFFFAOYSA-N 1 2 477.565 2.422 50 0 JEAALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000022803750 526207115 /nfs/dbraw/zinc/20/71/15/526207115.db2.gz RNAMAVYOLWNWEI-JOCHJYFZSA-N 1 2 471.623 2.400 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 ZINC000013580392 526319910 /nfs/dbraw/zinc/31/99/10/526319910.db2.gz HPHXMVJRDKXYLK-UHFFFAOYSA-N 1 2 494.411 2.263 50 0 JEAALO O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2cccc[nH+]2)CC1 ZINC000016639106 526423931 /nfs/dbraw/zinc/42/39/31/526423931.db2.gz KINLTNWEHQQCHG-UHFFFAOYSA-N 1 2 474.583 2.040 50 0 JEAALO O=C(NCCc1ccccn1)c1coc(CN(CC[NH+]2CCOCC2)Cc2ccc3c(c2)OCO3)n1 ZINC000036073632 526435276 /nfs/dbraw/zinc/43/52/76/526435276.db2.gz MFIGHDQUEGHCHQ-UHFFFAOYSA-N 1 2 493.564 2.105 50 0 JEAALO O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023866415 526472767 /nfs/dbraw/zinc/47/27/67/526472767.db2.gz LVTLBONWKBIVDE-QFIPXVFZSA-N 1 2 473.570 2.258 50 0 JEAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020472256 526539247 /nfs/dbraw/zinc/53/92/47/526539247.db2.gz IVPUNFKFLNORSI-IBGZPJMESA-N 1 2 489.569 2.300 50 0 JEAALO Cc1nc(-c2cccc(N3C[C@@H](C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)CC3=O)c2)no1 ZINC000021885058 526584642 /nfs/dbraw/zinc/58/46/42/526584642.db2.gz IVHYBNSOMAENIX-FQEVSTJZSA-N 1 2 489.532 2.471 50 0 JEAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014742627 527082621 /nfs/dbraw/zinc/08/26/21/527082621.db2.gz RQBMDIRPWOMFCQ-XZOQPEGZSA-N 1 2 479.581 2.456 50 0 JEAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014742627 527082626 /nfs/dbraw/zinc/08/26/26/527082626.db2.gz RQBMDIRPWOMFCQ-XZOQPEGZSA-N 1 2 479.581 2.456 50 0 JEAALO O=c1[nH]c(CN(CC[NH+]2CCOCC2)C[C@@H](O)COc2ccccc2)nc2sc3c(c21)CCCC3 ZINC000036156033 527436905 /nfs/dbraw/zinc/43/69/05/527436905.db2.gz FRJYRROTMBLSCT-LJQANCHMSA-N 1 2 498.649 2.438 50 0 JEAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c1O)[NH2+]CC2 ZINC000002129722 554059686 /nfs/dbraw/zinc/05/96/86/554059686.db2.gz ZWLPLTVHVCFZHQ-SFHVURJKSA-N 1 2 474.311 2.246 50 0 biogenic JEAALO CCN(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000002664407 554277415 /nfs/dbraw/zinc/27/74/15/554277415.db2.gz BDVHGBNJSVTJMV-YOEHRIQHSA-N 1 2 469.608 2.157 50 0 JEAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)C1=O ZINC000008860887 554757447 /nfs/dbraw/zinc/75/74/47/554757447.db2.gz HNYQLXIPBSURDD-HSZRJFAPSA-N 1 2 473.518 2.406 50 0 JEAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1=O ZINC000008937014 554830731 /nfs/dbraw/zinc/83/07/31/554830731.db2.gz WAASXLLFPUBAEZ-AREMUKBSSA-N 1 2 477.565 2.312 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](C)Cc3cnn(Cc4ccccc4)c3)CC2)cc1 ZINC000009385901 555148988 /nfs/dbraw/zinc/14/89/88/555148988.db2.gz VFYFAOSLFZKLQM-UHFFFAOYSA-N 1 2 481.622 2.205 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)Cc3cnn(Cc4ccccc4)c3)CC2)cc1 ZINC000009385901 555148989 /nfs/dbraw/zinc/14/89/89/555148989.db2.gz VFYFAOSLFZKLQM-UHFFFAOYSA-N 1 2 481.622 2.205 50 0 JEAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000009386830 555149199 /nfs/dbraw/zinc/14/91/99/555149199.db2.gz ZRQSMWZEEIUZSE-AREMUKBSSA-N 1 2 483.613 2.076 50 0 JEAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000009513029 555303290 /nfs/dbraw/zinc/30/32/90/555303290.db2.gz NFRZPXLKTUAVQP-INIZCTEOSA-N 1 2 455.540 2.329 50 0 JEAALO COc1c(C)c[nH+]c(CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C ZINC000009528078 555322226 /nfs/dbraw/zinc/32/22/26/555322226.db2.gz FVYJZHQWRIEOHM-UHFFFAOYSA-N 1 2 463.581 2.367 50 0 JEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009714592 555443972 /nfs/dbraw/zinc/44/39/72/555443972.db2.gz FNAVOSIJZCNKQW-UHFFFAOYSA-N 1 2 484.578 2.293 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009741779 555473131 /nfs/dbraw/zinc/47/31/31/555473131.db2.gz SHVMEYUZHWEMLZ-UHFFFAOYSA-N 1 2 497.621 2.331 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009741779 555473136 /nfs/dbraw/zinc/47/31/36/555473136.db2.gz SHVMEYUZHWEMLZ-UHFFFAOYSA-N 1 2 497.621 2.331 50 0 JEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000013570486 555508772 /nfs/dbraw/zinc/50/87/72/555508772.db2.gz MODXVILWUBGVSY-PKTZIBPZSA-N 1 2 496.564 2.241 50 0 JEAALO O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CC[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000019914035 555539418 /nfs/dbraw/zinc/53/94/18/555539418.db2.gz CNSBMEOPWZRBPT-FQEVSTJZSA-N 1 2 456.543 2.489 50 0 JEAALO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000019943386 555561606 /nfs/dbraw/zinc/56/16/06/555561606.db2.gz BWFAMRCPIKBJJR-UHFFFAOYSA-N 1 2 459.568 2.306 50 0 JEAALO Cc1ccc(C)c(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000019973440 555575737 /nfs/dbraw/zinc/57/57/37/555575737.db2.gz MQRRPPAZOAFKSL-UHFFFAOYSA-N 1 2 459.568 2.143 50 0 JEAALO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020018477 555594406 /nfs/dbraw/zinc/59/44/06/555594406.db2.gz AMDBQLDEVKFDCJ-UHFFFAOYSA-N 1 2 451.976 2.368 50 0 JEAALO CCCc1cc(N2CCN([C@H]3CC(=O)N(c4ccc(C(=O)OCC)cc4)C3=O)CC2)nc(C)[nH+]1 ZINC000010078827 555616499 /nfs/dbraw/zinc/61/64/99/555616499.db2.gz GYJHLKVILJJTJL-NRFANRHFSA-N 1 2 465.554 2.368 50 0 JEAALO Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000013856325 555634667 /nfs/dbraw/zinc/63/46/67/555634667.db2.gz NOVRFUCTKQLVAA-UHFFFAOYSA-N 1 2 467.975 2.276 50 0 JEAALO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000020108805 555644062 /nfs/dbraw/zinc/64/40/62/555644062.db2.gz XHAYNEFWZWWULH-PKTZIBPZSA-N 1 2 455.530 2.201 50 0 JEAALO CCc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)cc1 ZINC000020111552 555648060 /nfs/dbraw/zinc/64/80/60/555648060.db2.gz AYVREQKEHNQJSX-IBGZPJMESA-N 1 2 451.479 2.108 50 0 biogenic JEAALO CCc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)cc1 ZINC000020111552 555648067 /nfs/dbraw/zinc/64/80/67/555648067.db2.gz AYVREQKEHNQJSX-IBGZPJMESA-N 1 2 451.479 2.108 50 0 biogenic JEAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)Nc3nc4ccccc4s3)c3c2CCCC3)CC1 ZINC000010255195 555663067 /nfs/dbraw/zinc/66/30/67/555663067.db2.gz UNZQSFGNKNALAW-UHFFFAOYSA-N 1 2 470.624 2.346 50 0 JEAALO Cc1cc(N2CCN(C(=O)[C@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000013984924 555666883 /nfs/dbraw/zinc/66/68/83/555666883.db2.gz KXGZZCATOZPSIY-LJQANCHMSA-N 1 2 482.610 2.171 50 0 JEAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000014019640 555672333 /nfs/dbraw/zinc/67/23/33/555672333.db2.gz JFJXEEZVBZVURE-KBMIEXCESA-N 1 2 464.522 2.483 50 0 JEAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000014019640 555672335 /nfs/dbraw/zinc/67/23/35/555672335.db2.gz JFJXEEZVBZVURE-KBMIEXCESA-N 1 2 464.522 2.483 50 0 JEAALO C[C@H](NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 ZINC000014199229 555731123 /nfs/dbraw/zinc/73/11/23/555731123.db2.gz INPZNHYQVBONPI-AWEZNQCLSA-N 1 2 468.564 2.432 50 0 JEAALO O=C(CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000014200515 555731982 /nfs/dbraw/zinc/73/19/82/555731982.db2.gz SSBAYNIPJMXBIK-UHFFFAOYSA-N 1 2 465.597 2.350 50 0 JEAALO Cc1sc2nc(SCC(=O)N3CC[NH+](CCO)CC3)n(-c3ccccc3)c(=O)c2c1C ZINC000020265560 555747537 /nfs/dbraw/zinc/74/75/37/555747537.db2.gz KOUPZHOTADNMHU-UHFFFAOYSA-N 1 2 458.609 2.293 50 0 JEAALO COc1cc(OC)c(C2=CC[N@@H+]([C@@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)c(OC)c1 ZINC000011065527 555756992 /nfs/dbraw/zinc/75/69/92/555756992.db2.gz WNFPAOZUTJHVBO-HNNXBMFYSA-N 1 2 475.567 2.476 50 0 JEAALO COc1cc(OC)c(C2=CC[N@H+]([C@@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)c(OC)c1 ZINC000011065527 555756994 /nfs/dbraw/zinc/75/69/94/555756994.db2.gz WNFPAOZUTJHVBO-HNNXBMFYSA-N 1 2 475.567 2.476 50 0 JEAALO C[C@H](NC(=O)C(=O)N1CCOCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289016 555759325 /nfs/dbraw/zinc/75/93/25/555759325.db2.gz LSMUTCNZKMCKTG-UWJYYQICSA-N 1 2 460.575 2.114 50 0 JEAALO CC[NH+]1CCN(CCNC(=O)CCCCn2c(=O)c3[nH]c4ccc(OC)cc4c3[nH]c2=S)CC1 ZINC000020331484 555776593 /nfs/dbraw/zinc/77/65/93/555776593.db2.gz SVBUGMZXKWUOHE-UHFFFAOYSA-N 1 2 486.642 2.473 50 0 JEAALO CCCCn1c2nc(CCC(=O)NCCc3cn4ccccc4[nH+]3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000011534711 555786128 /nfs/dbraw/zinc/78/61/28/555786128.db2.gz PXEVTLSJSKQIIJ-UHFFFAOYSA-N 1 2 479.585 2.282 50 0 JEAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1ccccc1Cl ZINC000020356415 555786224 /nfs/dbraw/zinc/78/62/24/555786224.db2.gz WREDMSCMXYEMGH-GOSISDBHSA-N 1 2 459.930 2.010 50 0 JEAALO O=C(CCCc1ccccc1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000011666002 555795545 /nfs/dbraw/zinc/79/55/45/555795545.db2.gz IRXSEHFELYORJM-UHFFFAOYSA-N 1 2 471.569 2.082 50 0 JEAALO CC(=O)Nc1ccc(C[N@@H+]2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)cc1 ZINC000014531376 555818643 /nfs/dbraw/zinc/81/86/43/555818643.db2.gz HXRGYBJXOFENQD-DEOSSOPVSA-N 1 2 462.554 2.203 50 0 JEAALO CC(=O)Nc1ccc(C[N@H+]2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)cc1 ZINC000014531376 555818645 /nfs/dbraw/zinc/81/86/45/555818645.db2.gz HXRGYBJXOFENQD-DEOSSOPVSA-N 1 2 462.554 2.203 50 0 JEAALO COc1cc(C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccn3)C2)cc2c1OCO2 ZINC000014537440 555827098 /nfs/dbraw/zinc/82/70/98/555827098.db2.gz CIGKLOFOGIGXSA-QFIPXVFZSA-N 1 2 483.565 2.475 50 0 JEAALO COc1cc(C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccn3)C2)cc2c1OCO2 ZINC000014537440 555827100 /nfs/dbraw/zinc/82/71/00/555827100.db2.gz CIGKLOFOGIGXSA-QFIPXVFZSA-N 1 2 483.565 2.475 50 0 JEAALO CCN1c2ccc(Br)cc2[C@H](NC(=O)C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000020591796 555838405 /nfs/dbraw/zinc/83/84/05/555838405.db2.gz XUOMAYYAUYQIRE-FQEVSTJZSA-N 1 2 485.382 2.317 50 0 JEAALO O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020644464 555846502 /nfs/dbraw/zinc/84/65/02/555846502.db2.gz DETGKDIKLXPJGL-UHFFFAOYSA-N 1 2 496.545 2.251 50 0 JEAALO COc1cc(C[N@H+]2CCc3c(C(=O)N4CCSCC4)c(OC)cc(=O)n3CC2)ccc1F ZINC000020775852 555847646 /nfs/dbraw/zinc/84/76/46/555847646.db2.gz KNXWRLNGSRDMEE-UHFFFAOYSA-N 1 2 461.559 2.252 50 0 JEAALO COc1cc(C[N@@H+]2CCc3c(C(=O)N4CCSCC4)c(OC)cc(=O)n3CC2)ccc1F ZINC000020775852 555847651 /nfs/dbraw/zinc/84/76/51/555847651.db2.gz KNXWRLNGSRDMEE-UHFFFAOYSA-N 1 2 461.559 2.252 50 0 JEAALO COC(=O)C[C@@H]([NH2+]C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1)C(=O)OC ZINC000015005733 555850224 /nfs/dbraw/zinc/85/02/24/555850224.db2.gz RBMBFTNAGKIKMG-JOCHJYFZSA-N 1 2 471.529 2.419 50 0 JEAALO Cc1cc(N2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(C(C)C)[nH+]1 ZINC000015032621 555865348 /nfs/dbraw/zinc/86/53/48/555865348.db2.gz XOMAGMXXHIFPMR-UHFFFAOYSA-N 1 2 454.531 2.150 50 0 JEAALO CCOC(=O)C1C(C[N@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000022063277 555868396 /nfs/dbraw/zinc/86/83/96/555868396.db2.gz NKTHJFLVSHWDLJ-QVKFZJNVSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1C(C[N@@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000022063277 555868401 /nfs/dbraw/zinc/86/84/01/555868401.db2.gz NKTHJFLVSHWDLJ-QVKFZJNVSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022063277 555868403 /nfs/dbraw/zinc/86/84/03/555868403.db2.gz NKTHJFLVSHWDLJ-QVKFZJNVSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022063277 555868407 /nfs/dbraw/zinc/86/84/07/555868407.db2.gz NKTHJFLVSHWDLJ-QVKFZJNVSA-N 1 2 472.567 2.198 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2NC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022069612 555869624 /nfs/dbraw/zinc/86/96/24/555869624.db2.gz BKPUOEWBPXZFPP-HSZRJFAPSA-N 1 2 486.594 2.362 50 0 JEAALO Cc1cc(C[NH+]2CCN([C@@H](C)C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)CC2)on1 ZINC000022254990 555903175 /nfs/dbraw/zinc/90/31/75/555903175.db2.gz MELOTRXIBRHBJV-HNNXBMFYSA-N 1 2 469.995 2.032 50 0 JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414809 555906509 /nfs/dbraw/zinc/90/65/09/555906509.db2.gz NWOQKHRYQOVVPB-HXUWFJFHSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414809 555906511 /nfs/dbraw/zinc/90/65/11/555906511.db2.gz NWOQKHRYQOVVPB-HXUWFJFHSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO COc1ccc(Cl)cc1C(=O)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163819 555931879 /nfs/dbraw/zinc/93/18/79/555931879.db2.gz PXYUIXVQYDGUOC-UHFFFAOYSA-N 1 2 452.964 2.016 50 0 JEAALO O=C1CCSc2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2N1 ZINC000015728455 555968700 /nfs/dbraw/zinc/96/87/00/555968700.db2.gz PUJGHEUUFAJXLH-UHFFFAOYSA-N 1 2 464.588 2.361 50 0 JEAALO O=C(C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000022915335 555969877 /nfs/dbraw/zinc/96/98/77/555969877.db2.gz LMXBJMUJZPBMOM-HXUWFJFHSA-N 1 2 495.605 2.009 50 0 JEAALO O=C(CN1CC[NH+](CCn2nc3ccccn3c2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000022933418 555986001 /nfs/dbraw/zinc/98/60/01/555986001.db2.gz IDGFCKFTWWVBLV-UHFFFAOYSA-N 1 2 482.894 2.425 50 0 JEAALO C[NH+]1CCN(C2(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CCCCC2)CC1 ZINC000022935445 555988198 /nfs/dbraw/zinc/98/81/98/555988198.db2.gz DVKSHQXUOWWQCS-UHFFFAOYSA-N 1 2 480.650 2.293 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)CC2)cc1 ZINC000022936636 555989453 /nfs/dbraw/zinc/98/94/53/555989453.db2.gz GYZDVCWBAQWMAR-UHFFFAOYSA-N 1 2 476.687 2.462 50 0 JEAALO COc1ccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000022996699 555996556 /nfs/dbraw/zinc/99/65/56/555996556.db2.gz RYLRNJCIYNRZKB-UHFFFAOYSA-N 1 2 490.582 2.009 50 0 JEAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996859 555996586 /nfs/dbraw/zinc/99/65/86/555996586.db2.gz TWNGFQWWYNFLKU-UHFFFAOYSA-N 1 2 479.002 2.323 50 0 JEAALO Cc1ccc2[nH]c3c(ncn(CC(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3=O)c2c1 ZINC000023125581 556013777 /nfs/dbraw/zinc/01/37/77/556013777.db2.gz IVWWBEAVHLMVCD-UHFFFAOYSA-N 1 2 459.506 2.259 50 0 JEAALO CC(C)[C@@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc2c(c1)OCCCO2 ZINC000023267434 556037380 /nfs/dbraw/zinc/03/73/80/556037380.db2.gz RVNJHMZMISYKCB-AREMUKBSSA-N 1 2 472.630 2.291 50 0 JEAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023469140 556073588 /nfs/dbraw/zinc/07/35/88/556073588.db2.gz YPXRSZGWWXUHAB-IBGZPJMESA-N 1 2 452.555 2.293 50 0 JEAALO CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000023608342 556080252 /nfs/dbraw/zinc/08/02/52/556080252.db2.gz GEHJVGMCYMAGGJ-UHFFFAOYSA-N 1 2 450.586 2.373 50 0 JEAALO CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000023608342 556080256 /nfs/dbraw/zinc/08/02/56/556080256.db2.gz GEHJVGMCYMAGGJ-UHFFFAOYSA-N 1 2 450.586 2.373 50 0 JEAALO O=C(CC[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000023819513 556090089 /nfs/dbraw/zinc/09/00/89/556090089.db2.gz DFOUWMYACGUQNN-UHFFFAOYSA-N 1 2 470.595 2.290 50 0 JEAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccc(C)cc2)CC1 ZINC000023866918 556095620 /nfs/dbraw/zinc/09/56/20/556095620.db2.gz UHIIVGNBQHMTBZ-JOCHJYFZSA-N 1 2 490.626 2.190 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023873036 556096254 /nfs/dbraw/zinc/09/62/54/556096254.db2.gz LOHMRCVXPPFLRC-UHFFFAOYSA-N 1 2 491.635 2.264 50 0 JEAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023873186 556096524 /nfs/dbraw/zinc/09/65/24/556096524.db2.gz RWCHTDLMPDXONW-UHFFFAOYSA-N 1 2 477.970 2.467 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023873121 556096601 /nfs/dbraw/zinc/09/66/01/556096601.db2.gz YVCBTAPYZYASRH-UHFFFAOYSA-N 1 2 491.635 2.264 50 0 JEAALO O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023934928 556101497 /nfs/dbraw/zinc/10/14/97/556101497.db2.gz LCRDGFZACXLFIE-UHFFFAOYSA-N 1 2 472.958 2.481 50 0 JEAALO O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023955816 556104286 /nfs/dbraw/zinc/10/42/86/556104286.db2.gz GPJDGDIJQVAHDL-UHFFFAOYSA-N 1 2 458.609 2.253 50 0 JEAALO CCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000024072336 556118721 /nfs/dbraw/zinc/11/87/21/556118721.db2.gz OWECUTOVUKUXOU-UHFFFAOYSA-N 1 2 450.557 2.488 50 0 JEAALO CCOc1ccc(CCNC(=O)CN2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)cc1OCC ZINC000024760799 556151573 /nfs/dbraw/zinc/15/15/73/556151573.db2.gz PUZGZIPXUSZYGJ-UHFFFAOYSA-N 1 2 462.635 2.065 50 0 JEAALO CCOc1ccc(CCNC(=O)CN2CCC[N@@H+](CC(=O)NC(C)(C)C)CC2)cc1OCC ZINC000024760799 556151577 /nfs/dbraw/zinc/15/15/77/556151577.db2.gz PUZGZIPXUSZYGJ-UHFFFAOYSA-N 1 2 462.635 2.065 50 0 JEAALO CCOc1ccc(CCNC(=O)C[N@@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)cc1OCC ZINC000024760799 556151579 /nfs/dbraw/zinc/15/15/79/556151579.db2.gz PUZGZIPXUSZYGJ-UHFFFAOYSA-N 1 2 462.635 2.065 50 0 JEAALO CCOc1ccc(CCNC(=O)C[N@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)cc1OCC ZINC000024760799 556151582 /nfs/dbraw/zinc/15/15/82/556151582.db2.gz PUZGZIPXUSZYGJ-UHFFFAOYSA-N 1 2 462.635 2.065 50 0 JEAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)CNC(=O)c2ccc(Br)o2)cc1 ZINC000016829276 556162654 /nfs/dbraw/zinc/16/26/54/556162654.db2.gz LJKBSOPPXXLTFN-MRXNPFEDSA-N 1 2 450.333 2.270 50 0 JEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NC1CC[NH+](Cc3ccccc3)CC1)c2=O ZINC000016942321 556181023 /nfs/dbraw/zinc/18/10/23/556181023.db2.gz OINUQJMLTFVLNQ-UHFFFAOYSA-N 1 2 466.563 2.253 50 0 JEAALO COc1ccc(CCn2c(=O)[nH]c(O)c([C@@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000017028536 556207367 /nfs/dbraw/zinc/20/73/67/556207367.db2.gz GSRNOWMOYLBHLS-QFIPXVFZSA-N 1 2 462.506 2.219 50 0 biogenic JEAALO CN(CCCC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)S(=O)(=O)c1cccs1 ZINC000025385079 556210930 /nfs/dbraw/zinc/21/09/30/556210930.db2.gz HTLIFAHZLKCGEP-IBGZPJMESA-N 1 2 451.614 2.166 50 0 JEAALO CN(CCCC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)S(=O)(=O)c1cccs1 ZINC000025385079 556210934 /nfs/dbraw/zinc/21/09/34/556210934.db2.gz HTLIFAHZLKCGEP-IBGZPJMESA-N 1 2 451.614 2.166 50 0 JEAALO C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)C[C@@H](C)O1 ZINC000025426786 556215042 /nfs/dbraw/zinc/21/50/42/556215042.db2.gz SKSFEDIMUIUKQS-WOJBJXKFSA-N 1 2 457.596 2.443 50 0 JEAALO O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](C[C@H](O)COC[C@H]2CCCO2)CC1 ZINC000025479949 556217632 /nfs/dbraw/zinc/21/76/32/556217632.db2.gz KRZCQLJABXOTHL-LSDHHAIUSA-N 1 2 486.940 2.222 50 0 JEAALO O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](C[C@H](O)COC[C@@H]2CCCO2)CC1 ZINC000025479943 556217673 /nfs/dbraw/zinc/21/76/73/556217673.db2.gz KRZCQLJABXOTHL-GJZGRUSLSA-N 1 2 486.940 2.222 50 0 JEAALO NS(=O)(=O)c1ccc(OCC[NH+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000026351236 556252514 /nfs/dbraw/zinc/25/25/14/556252514.db2.gz FOXCMRPIOHKTDK-UHFFFAOYSA-N 1 2 477.974 2.234 50 0 JEAALO O=C(NC[C@H]1CCCO1)C1CC[NH+](CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000026658803 556258780 /nfs/dbraw/zinc/25/87/80/556258780.db2.gz LXSOLZNYEYKXSY-HSZRJFAPSA-N 1 2 476.577 2.447 50 0 JEAALO O=C(NC[C@@H]1CCCO1)C1CC[NH+](CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000026658795 556258815 /nfs/dbraw/zinc/25/88/15/556258815.db2.gz LXSOLZNYEYKXSY-QHCPKHFHSA-N 1 2 476.577 2.447 50 0 JEAALO Cc1ccccc1N1CC[NH+](CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)CC1 ZINC000013068927 556265321 /nfs/dbraw/zinc/26/53/21/556265321.db2.gz LWWOBBASXQLJRZ-QNGOZBTKSA-N 1 2 465.579 2.365 50 0 JEAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2)C[C@H](C)O1 ZINC000018214002 556311521 /nfs/dbraw/zinc/31/15/21/556311521.db2.gz CNOUBRXJKLAHRT-BGYRXZFFSA-N 1 2 487.622 2.247 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1 ZINC000018233720 556314056 /nfs/dbraw/zinc/31/40/56/556314056.db2.gz FZHWWZXUNUPANV-RXVVDRJESA-N 1 2 463.563 2.487 50 0 JEAALO COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CC[NH+](CCO)CC3)c2-c2ccco2)n1 ZINC000019221575 556335364 /nfs/dbraw/zinc/33/53/64/556335364.db2.gz BJDYGYXSABAWIO-UHFFFAOYSA-N 1 2 474.521 2.348 50 0 JEAALO COc1ccc([C@@H](NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c2[nH+]ccn2C)cc1 ZINC000029132991 556347806 /nfs/dbraw/zinc/34/78/06/556347806.db2.gz FUXXAYYRLFDTGZ-HSZRJFAPSA-N 1 2 461.522 2.191 50 0 JEAALO Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)[NH+]3CCOCC3)C(=O)[C@@H]2C)cc1 ZINC000029844641 556358744 /nfs/dbraw/zinc/35/87/44/556358744.db2.gz VMLOGRIDSYKUBN-PKOBYXMFSA-N 1 2 456.568 2.403 50 0 JEAALO CCS(=O)(=O)Nc1cc2nc(-c3ccccc3)n(C)c2c(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000019810246 556380879 /nfs/dbraw/zinc/38/08/79/556380879.db2.gz KNYCZVRBUFDNPO-UHFFFAOYSA-N 1 2 471.583 2.064 50 0 JEAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1cccc2ccccc21 ZINC000019821037 556391458 /nfs/dbraw/zinc/39/14/58/556391458.db2.gz ZXKBKNAPRHXIKO-RUZDIDTESA-N 1 2 485.588 2.318 50 0 JEAALO COc1ccc(-n2ccc(=O)c(C(=O)Nc3c4c(c(OC)c5c3CC[N@H+](C)C5)OCO4)n2)cc1 ZINC000032124039 556426641 /nfs/dbraw/zinc/42/66/41/556426641.db2.gz ZNUDOPBJJMQVML-UHFFFAOYSA-N 1 2 464.478 2.219 50 0 biogenic JEAALO COc1ccc(-n2ccc(=O)c(C(=O)Nc3c4c(c(OC)c5c3CC[N@@H+](C)C5)OCO4)n2)cc1 ZINC000032124039 556426643 /nfs/dbraw/zinc/42/66/43/556426643.db2.gz ZNUDOPBJJMQVML-UHFFFAOYSA-N 1 2 464.478 2.219 50 0 biogenic JEAALO Cc1cc(N2CCN(C(=O)[C@H](NC3=NS(=O)(=O)c4ccccc43)C(C)C)CC2)nc(C(C)C)[nH+]1 ZINC000032808923 556498718 /nfs/dbraw/zinc/49/87/18/556498718.db2.gz SFUCXJUGNVIIAI-OAQYLSRUSA-N 1 2 484.626 2.320 50 0 JEAALO CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000034863310 563117135 /nfs/dbraw/zinc/11/71/35/563117135.db2.gz ZPJURDVFCLRPCZ-QGZVFWFLSA-N 1 2 473.551 2.009 50 0 JEAALO COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056896089 563206126 /nfs/dbraw/zinc/20/61/26/563206126.db2.gz XCOFFEXQHISJTF-DEOSSOPVSA-N 1 2 473.577 2.386 50 0 JEAALO O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945219 563206280 /nfs/dbraw/zinc/20/62/80/563206280.db2.gz LZESMRWYRGBZJR-NRFANRHFSA-N 1 2 476.533 2.304 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414223 569599783 /nfs/dbraw/zinc/59/97/83/569599783.db2.gz SYTDQNSDNBHDBG-HSZRJFAPSA-N 1 2 464.522 2.014 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057414223 569599785 /nfs/dbraw/zinc/59/97/85/569599785.db2.gz SYTDQNSDNBHDBG-HSZRJFAPSA-N 1 2 464.522 2.014 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414625 569599989 /nfs/dbraw/zinc/59/99/89/569599989.db2.gz JQWVUOUBDARWKT-HSZRJFAPSA-N 1 2 466.538 2.307 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414844 569600185 /nfs/dbraw/zinc/60/01/85/569600185.db2.gz UXNWKLOABBARMA-QHCPKHFHSA-N 1 2 466.538 2.307 50 0 JEAALO Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1Cl)[NH+](C)C ZINC000062003081 569610342 /nfs/dbraw/zinc/61/03/42/569610342.db2.gz NBTXUQIXSDVQBT-SFHVURJKSA-N 1 2 486.015 2.296 50 0 JEAALO CCCCN(C(=O)C[NH2+]C1(c2noc(C)n2)CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000062587478 569612129 /nfs/dbraw/zinc/61/21/29/569612129.db2.gz FZNNIYJPMIWSSP-UHFFFAOYSA-N 1 2 489.621 2.439 50 0 JEAALO C[C@H]1CCCN(c2nn3c(nc(=O)cc3C(=O)N3CC[NH+](Cc4ccccc4)CC3)s2)C1 ZINC000064836760 569636960 /nfs/dbraw/zinc/63/69/60/569636960.db2.gz GVJBJJLCPXVLQS-KRWDZBQOSA-N 1 2 452.584 2.345 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667290 569640436 /nfs/dbraw/zinc/64/04/36/569640436.db2.gz AUXJZVHWTDSDFD-BJKOFHAPSA-N 1 2 460.546 2.193 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667290 569640437 /nfs/dbraw/zinc/64/04/37/569640437.db2.gz AUXJZVHWTDSDFD-BJKOFHAPSA-N 1 2 460.546 2.193 50 0 JEAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCO2)c1 ZINC000034686263 569645180 /nfs/dbraw/zinc/64/51/80/569645180.db2.gz CTLMNYYRAUEJBO-XMMPIXPASA-N 1 2 485.556 2.150 50 0 JEAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000034691310 569645800 /nfs/dbraw/zinc/64/58/00/569645800.db2.gz DWCGJVLEQLRQRE-LEWJYISDSA-N 1 2 482.618 2.297 50 0 JEAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000034691310 569645801 /nfs/dbraw/zinc/64/58/01/569645801.db2.gz DWCGJVLEQLRQRE-LEWJYISDSA-N 1 2 482.618 2.297 50 0 JEAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691405 569645849 /nfs/dbraw/zinc/64/58/49/569645849.db2.gz CVKWNURSNPMLIT-OALUTQOASA-N 1 2 480.499 2.062 50 0 JEAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691405 569645850 /nfs/dbraw/zinc/64/58/50/569645850.db2.gz CVKWNURSNPMLIT-OALUTQOASA-N 1 2 480.499 2.062 50 0 JEAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691499 569646029 /nfs/dbraw/zinc/64/60/29/569646029.db2.gz UURJHZWROTWNDG-GMAHTHKFSA-N 1 2 464.509 2.194 50 0 JEAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691499 569646030 /nfs/dbraw/zinc/64/60/30/569646030.db2.gz UURJHZWROTWNDG-GMAHTHKFSA-N 1 2 464.509 2.194 50 0 JEAALO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@H]2CN(C(=O)NCc3ccccc3)CCO2)cc1 ZINC000034692240 569646462 /nfs/dbraw/zinc/64/64/62/569646462.db2.gz VLBWJUIOAJFRJI-VWLOTQADSA-N 1 2 480.609 2.380 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2C)CC1 ZINC000065036493 569653426 /nfs/dbraw/zinc/65/34/26/569653426.db2.gz BUXWNDOAWUAELV-UHFFFAOYSA-N 1 2 465.645 2.328 50 0 JEAALO Cc1ccc(-c2csc3ncn(CC(=O)N4CC[NH+](CC(=O)N5CCCC5)CC4)c(=O)c23)cc1 ZINC000035349186 569681589 /nfs/dbraw/zinc/68/15/89/569681589.db2.gz NOFOGLPAJYNJAT-UHFFFAOYSA-N 1 2 479.606 2.200 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067285959 569683416 /nfs/dbraw/zinc/68/34/16/569683416.db2.gz OHFFHZYFNLEVMX-IBGZPJMESA-N 1 2 451.470 2.411 50 0 JEAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)CC1 ZINC000035399149 569689691 /nfs/dbraw/zinc/68/96/91/569689691.db2.gz UEFVMQWQZVJKRY-UHFFFAOYSA-N 1 2 490.670 2.475 50 0 JEAALO CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3cn4ccccc4[nH+]3)s2)CC1 ZINC000070634935 569695393 /nfs/dbraw/zinc/69/53/93/569695393.db2.gz CMLYAHBGNJTRKC-UHFFFAOYSA-N 1 2 452.587 2.088 50 0 JEAALO CCOc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)ccc1OCc1cccnc1 ZINC000071892543 569699147 /nfs/dbraw/zinc/69/91/47/569699147.db2.gz GREYUUHMKHSPRL-RTWAWAEBSA-N 1 2 473.595 2.441 50 0 JEAALO COc1ccc(C(=O)N2[C@@H](C(=O)NCC[NH+]3CCOCC3)CS[C@H]2c2ccccc2)cc1OC ZINC000035703536 569707383 /nfs/dbraw/zinc/70/73/83/569707383.db2.gz UZFWMRQIGMIWFB-NLFFAJNJSA-N 1 2 485.606 2.409 50 0 JEAALO CC(C)c1ccccc1OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000084630650 569709418 /nfs/dbraw/zinc/70/94/18/569709418.db2.gz KTNVTFARBLDBID-LJQANCHMSA-N 1 2 476.595 2.327 50 0 JEAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3ccc(=O)n(-c4c(C)noc4C)n3)ccc2OC)CC1 ZINC000085652134 569714071 /nfs/dbraw/zinc/71/40/71/569714071.db2.gz LHQHPSXCNCYSNX-UHFFFAOYSA-N 1 2 487.582 2.229 50 0 JEAALO O=C(Cc1ccccc1)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926273 569729526 /nfs/dbraw/zinc/72/95/26/569729526.db2.gz ZMRGCBBEFZOMJE-UHFFFAOYSA-N 1 2 490.583 2.123 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc4c(c3)OCO4)c2)CC1 ZINC000095924690 569729802 /nfs/dbraw/zinc/72/98/02/569729802.db2.gz XTVHRRZGXJLUTA-UHFFFAOYSA-N 1 2 479.986 2.367 50 0 JEAALO CC(=O)N1CCN(C(=O)c2cccc(CSc3nc(N4CCOCC4)cc(C)[nH+]3)c2)CC1 ZINC000095925550 569730235 /nfs/dbraw/zinc/73/02/35/569730235.db2.gz FTMMNFUZUCFLFQ-UHFFFAOYSA-N 1 2 455.584 2.218 50 0 JEAALO CCN(CC)c1nc(-c2cc(OC)c(OC)c(OC)c2)ncc1C(=O)NCC[NH+]1CCOCC1 ZINC000035987879 569743602 /nfs/dbraw/zinc/74/36/02/569743602.db2.gz WBLONWCEQLFSOK-UHFFFAOYSA-N 1 2 473.574 2.078 50 0 JEAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992926 569745132 /nfs/dbraw/zinc/74/51/32/569745132.db2.gz SKVNVMOLPLASEB-NRFANRHFSA-N 1 2 457.575 2.327 50 0 JEAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992926 569745133 /nfs/dbraw/zinc/74/51/33/569745133.db2.gz SKVNVMOLPLASEB-NRFANRHFSA-N 1 2 457.575 2.327 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(F)cc1 ZINC000035992908 569745136 /nfs/dbraw/zinc/74/51/36/569745136.db2.gz CFKUTQAWMUFAEI-OAQYLSRUSA-N 1 2 475.565 2.465 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(F)cc1 ZINC000035992908 569745137 /nfs/dbraw/zinc/74/51/37/569745137.db2.gz CFKUTQAWMUFAEI-OAQYLSRUSA-N 1 2 475.565 2.465 50 0 JEAALO Cn1ncc2c1nc[nH+]c2SCC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O ZINC000098002960 569749488 /nfs/dbraw/zinc/74/94/88/569749488.db2.gz HDSDNDBWVKMBII-OVCLIPMQSA-N 1 2 472.527 2.447 50 0 JEAALO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1ccsc1 ZINC000102746983 569820100 /nfs/dbraw/zinc/82/01/00/569820100.db2.gz TYNBEDNEPCPJPM-LJQANCHMSA-N 1 2 462.597 2.335 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)C2)cc1 ZINC000103340198 569834681 /nfs/dbraw/zinc/83/46/81/569834681.db2.gz PWHIPNORGBCEJD-ZJSXRUAMSA-N 1 2 487.622 2.286 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000103351949 569834740 /nfs/dbraw/zinc/83/47/40/569834740.db2.gz WRGPPFOMGYEMAG-UUOWRZLLSA-N 1 2 450.495 2.093 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000103351949 569834742 /nfs/dbraw/zinc/83/47/42/569834742.db2.gz WRGPPFOMGYEMAG-UUOWRZLLSA-N 1 2 450.495 2.093 50 0 JEAALO CC(C)COC[C@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104989343 569848795 /nfs/dbraw/zinc/84/87/95/569848795.db2.gz KSROGYSEBQUUFI-RBUKOAKNSA-N 1 2 492.686 2.277 50 0 JEAALO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000049590147 569849234 /nfs/dbraw/zinc/84/92/34/569849234.db2.gz LKYCAYBSWBDCNA-YLJYHZDGSA-N 1 2 457.556 2.069 50 0 JEAALO C[C@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000049590147 569849236 /nfs/dbraw/zinc/84/92/36/569849236.db2.gz LKYCAYBSWBDCNA-YLJYHZDGSA-N 1 2 457.556 2.069 50 0 JEAALO CCCNC(=O)COC(=O)c1cn(C2CC2)c2cc(N3CC[NH+](CC)CC3)c(F)cc2c1=O ZINC000051364299 569852167 /nfs/dbraw/zinc/85/21/67/569852167.db2.gz FPUOXVQBULRIKZ-UHFFFAOYSA-N 1 2 458.534 2.300 50 0 JEAALO CCOC(=O)C1=CNC(=O)C([C@H](CC(=O)NCCc2c[nH+]c[nH]2)c2ccc3c(c2)OCO3)C1=O ZINC000253496545 570100228 /nfs/dbraw/zinc/10/02/28/570100228.db2.gz MJBACCJQHPATSX-OAHLLOKOSA-N 1 2 468.466 2.002 50 0 JEAALO CCOC(=O)C1=CNC(=O)C([C@H](CC(=O)NCCc2c[nH]c[nH+]2)c2ccc3c(c2)OCO3)C1=O ZINC000253496545 570100229 /nfs/dbraw/zinc/10/02/29/570100229.db2.gz MJBACCJQHPATSX-OAHLLOKOSA-N 1 2 468.466 2.002 50 0 JEAALO O=C(NC[C@@H]1CCCO1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263616367 570173021 /nfs/dbraw/zinc/17/30/21/570173021.db2.gz IHSSDXBUWXSUTR-UGKGYDQZSA-N 1 2 458.538 2.131 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000003006927 194202043 /nfs/dbraw/zinc/20/20/43/194202043.db2.gz DPKUWSCDYSOYKQ-UHFFFAOYSA-N 1 2 450.586 2.118 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000003006927 194202046 /nfs/dbraw/zinc/20/20/46/194202046.db2.gz DPKUWSCDYSOYKQ-UHFFFAOYSA-N 1 2 450.586 2.118 50 0 JEAALO 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COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318360 569851556 /nfs/dbraw/zinc/85/15/56/569851556.db2.gz XMEWBRPUGHJTCE-DEOSSOPVSA-N 1 2 478.549 2.323 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000169678713 569869296 /nfs/dbraw/zinc/86/92/96/569869296.db2.gz VPHXXWRLENFMPY-WIOPSUGQSA-N 1 2 480.609 2.020 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000169679402 569869698 /nfs/dbraw/zinc/86/96/98/569869698.db2.gz HOWNXBCTQMAEKK-UKILVPOCSA-N 1 2 468.573 2.150 50 0 JEAALO O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000245257402 570060631 /nfs/dbraw/zinc/06/06/31/570060631.db2.gz ZIRWGRRPJRFLFS-AQYVVDRMSA-N 1 2 463.582 2.083 50 0 JEAALO COc1cc([C@@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471239 570099381 /nfs/dbraw/zinc/09/93/81/570099381.db2.gz OGLIWLYSHDLESD-CQSZACIVSA-N 1 2 471.466 2.004 50 0 JEAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)Cc5c(C)noc5C)CC4)c3CO2)cc1 ZINC000263617913 570173264 /nfs/dbraw/zinc/17/32/64/570173264.db2.gz QJJTZBBCPGYJLE-DEOSSOPVSA-N 1 2 480.569 2.486 50 0 JEAALO COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCC[NH+]3CCOCC3)c21 ZINC000299760820 570174647 /nfs/dbraw/zinc/17/46/47/570174647.db2.gz PDRVXXJICZLIOR-UHFFFAOYSA-N 1 2 457.575 2.264 50 0 JEAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12 ZINC000004034462 194371100 /nfs/dbraw/zinc/37/11/00/194371100.db2.gz MYAMOLNDSQDZQK-UHFFFAOYSA-N 1 2 468.554 2.464 50 0 JEAALO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552295 194392347 /nfs/dbraw/zinc/39/23/47/194392347.db2.gz YNLHSCNDKQVZDZ-NHCUHLMSSA-N 1 2 450.495 2.148 50 0 JEAALO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552295 194392350 /nfs/dbraw/zinc/39/23/50/194392350.db2.gz YNLHSCNDKQVZDZ-NHCUHLMSSA-N 1 2 450.495 2.148 50 0 JEAALO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)c2)CC1 ZINC000009912409 195022121 /nfs/dbraw/zinc/02/21/21/195022121.db2.gz GCWHUEWFZMBYOV-GOSISDBHSA-N 1 2 481.578 2.216 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)cc2)CC1 ZINC000012750788 195105752 /nfs/dbraw/zinc/10/57/52/195105752.db2.gz JKPXMFJXBAKSHE-UHFFFAOYSA-N 1 2 460.581 2.309 50 0 JEAALO CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012823789 195150427 /nfs/dbraw/zinc/15/04/27/195150427.db2.gz ZEOBHYIEFHYBGW-FQEVSTJZSA-N 1 2 466.991 2.191 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 ZINC000012850633 195154433 /nfs/dbraw/zinc/15/44/33/195154433.db2.gz VIISGNRUMCAZIO-KDOFPFPSSA-N 1 2 467.448 2.334 50 0 JEAALO CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000012898903 195176699 /nfs/dbraw/zinc/17/66/99/195176699.db2.gz KPBSODSOFQSUQT-VMPITWQZSA-N 1 2 470.595 2.171 50 0 JEAALO COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(Cl)cc4)c(=O)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000020756730 195215902 /nfs/dbraw/zinc/21/59/02/195215902.db2.gz DNGUCXIXYNYDMS-GOSISDBHSA-N 1 2 471.897 2.210 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(Cl)cc4)c(=O)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020756730 195215904 /nfs/dbraw/zinc/21/59/04/195215904.db2.gz DNGUCXIXYNYDMS-GOSISDBHSA-N 1 2 471.897 2.210 50 0 biogenic JEAALO COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000020919963 195247474 /nfs/dbraw/zinc/24/74/74/195247474.db2.gz TUSZQMPDMBRKAF-UHFFFAOYSA-N 1 2 455.964 2.344 50 0 JEAALO Cc1nn(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n21 ZINC000020866343 195234456 /nfs/dbraw/zinc/23/44/56/195234456.db2.gz NYSYVIVATLCTQL-UHFFFAOYSA-N 1 2 477.521 2.404 50 0 JEAALO Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)N1CCN(c3cccc[nH+]3)CC1)c(=O)n2C ZINC000021040518 195270739 /nfs/dbraw/zinc/27/07/39/195270739.db2.gz AUIJXFOQWDSYMN-UHFFFAOYSA-N 1 2 457.538 2.104 50 0 JEAALO CCOC(=O)c1nc2onc(C)c2c(N2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)n1 ZINC000021053408 195273252 /nfs/dbraw/zinc/27/32/52/195273252.db2.gz QSVFTTIADLFNKJ-UHFFFAOYSA-N 1 2 471.514 2.451 50 0 JEAALO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)N2Cc3ccccc3C2=O)cc1OC ZINC000021530559 195308805 /nfs/dbraw/zinc/30/88/05/195308805.db2.gz GTYCUNNJOWRSKJ-OAQYLSRUSA-N 1 2 453.539 2.239 50 0 JEAALO O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000058034220 195363447 /nfs/dbraw/zinc/36/34/47/195363447.db2.gz ORDVDKPFDDZDCJ-UHFFFAOYSA-N 1 2 472.586 2.225 50 0 JEAALO COc1ccc(-c2cc3ncnc(N4CC[NH+](CC(=O)N5CCOCC5)CC4)c3s2)cc1 ZINC000058160667 195368767 /nfs/dbraw/zinc/36/87/67/195368767.db2.gz PAOSIQMKZAEOHS-UHFFFAOYSA-N 1 2 453.568 2.348 50 0 JEAALO COC(=O)c1sc2nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C ZINC000021548628 195314493 /nfs/dbraw/zinc/31/44/93/195314493.db2.gz DZWYXNQGDZRLKS-UHFFFAOYSA-N 1 2 456.524 2.126 50 0 JEAALO O=C(Cn1c2ccccc2nc1SC(F)F)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000058324715 195377631 /nfs/dbraw/zinc/37/76/31/195377631.db2.gz RJRZTKWCBSGUJN-ZBFHGGJFSA-N 1 2 458.556 2.119 50 0 JEAALO CCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000033034146 519893129 /nfs/dbraw/zinc/89/31/29/519893129.db2.gz OEJWPWKXGUSVEO-UHFFFAOYSA-N 1 2 473.418 2.471 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@H+](CCOC)C[C@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206628 521618725 /nfs/dbraw/zinc/61/87/25/521618725.db2.gz VCJFSXGCIXCPGS-AWEZNQCLSA-N 1 2 455.577 2.094 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@@H+](CCOC)C[C@H](O)COC(C)(C)C)[nH]c(=O)c2c1C ZINC000036206628 521618728 /nfs/dbraw/zinc/61/87/28/521618728.db2.gz VCJFSXGCIXCPGS-AWEZNQCLSA-N 1 2 455.577 2.094 50 0 JEAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1OC ZINC000014960275 522520855 /nfs/dbraw/zinc/52/08/55/522520855.db2.gz XJCAAYUOBGIAIK-LJQANCHMSA-N 1 2 472.011 2.253 50 0 JEAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1OC ZINC000014960275 522520861 /nfs/dbraw/zinc/52/08/61/522520861.db2.gz XJCAAYUOBGIAIK-LJQANCHMSA-N 1 2 472.011 2.253 50 0 JEAALO COc1cc(OC)cc([C@@H]2[C@H](S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)CON2C)c1 ZINC000034669294 522880711 /nfs/dbraw/zinc/88/07/11/522880711.db2.gz VSAKWYBCFDRHBV-DHIUTWEWSA-N 1 2 461.584 2.138 50 0 JEAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C ZINC000036206818 523776202 /nfs/dbraw/zinc/77/62/02/523776202.db2.gz XSOXOAMAGZCOTO-INIZCTEOSA-N 1 2 469.604 2.340 50 0 JEAALO COCC[N@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C ZINC000036206818 523776209 /nfs/dbraw/zinc/77/62/09/523776209.db2.gz XSOXOAMAGZCOTO-INIZCTEOSA-N 1 2 469.604 2.340 50 0 JEAALO COc1ccc(CNC(=O)c2nsc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2N)cc1 ZINC000033171909 524068589 /nfs/dbraw/zinc/06/85/89/524068589.db2.gz HFYZKLVFAPMLIC-UHFFFAOYSA-N 1 2 452.540 2.021 50 0 JEAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+]([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1 ZINC000022792419 524274712 /nfs/dbraw/zinc/27/47/12/524274712.db2.gz MGRUNBBLTONXNJ-VWLOTQADSA-N 1 2 450.583 2.460 50 0 JEAALO Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)[NH+]3CCOCC3)C(=O)[C@H]2C)cc1 ZINC000029844647 524924874 /nfs/dbraw/zinc/92/48/74/524924874.db2.gz VMLOGRIDSYKUBN-IEBWSBKVSA-N 1 2 456.568 2.403 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000014121946 525033285 /nfs/dbraw/zinc/03/32/85/525033285.db2.gz NJYCAQNOHFPNSY-QHCPKHFHSA-N 1 2 485.606 2.128 50 0 JEAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1Cl ZINC000016213480 525148417 /nfs/dbraw/zinc/14/84/17/525148417.db2.gz RVDAYPQIQLQNES-UHFFFAOYSA-N 1 2 465.959 2.179 50 0 JEAALO Cc1ccccc1C[C@H](C1CCN(C(=O)[C@H](C)[NH+]2CCOCC2)CC1)N(C)C(=O)Cn1cccn1 ZINC000014881742 525198851 /nfs/dbraw/zinc/19/88/51/525198851.db2.gz JIRKIDULYGXUHH-WIOPSUGQSA-N 1 2 481.641 2.221 50 0 JEAALO Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)N4CCN(c5cccc[nH+]5)CC4)n3)n2)cc1C ZINC000033292525 525746008 /nfs/dbraw/zinc/74/60/08/525746008.db2.gz UWDJSEPOKZETKP-UHFFFAOYSA-N 1 2 471.521 2.316 50 0 JEAALO C[C@H](O)CNc1[nH+]c2ccccc2n1CN1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000033581441 525784949 /nfs/dbraw/zinc/78/49/49/525784949.db2.gz UYEFTSINARPGEK-QMDZLVRISA-N 1 2 455.584 2.405 50 0 JEAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033576245 526157896 /nfs/dbraw/zinc/15/78/96/526157896.db2.gz COCOQEUBKZEMCY-NOUOYNBVSA-N 1 2 498.649 2.366 50 0 JEAALO Cc1nn([C@@H](C)C(=O)NCCc2c[nH+]c[nH]2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267351 526301511 /nfs/dbraw/zinc/30/15/11/526301511.db2.gz FMZOXIVQNZNSCZ-KRWDZBQOSA-N 1 2 456.510 2.324 50 0 JEAALO Cc1nn([C@@H](C)C(=O)NCCc2c[nH]c[nH+]2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267351 526301516 /nfs/dbraw/zinc/30/15/16/526301516.db2.gz FMZOXIVQNZNSCZ-KRWDZBQOSA-N 1 2 456.510 2.324 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1 ZINC000033260334 526316791 /nfs/dbraw/zinc/31/67/91/526316791.db2.gz GCASFKYLTSSJNA-UHFFFAOYSA-N 1 2 469.977 2.110 50 0 JEAALO O=C(c1ccccc1)N1CC[NH+](C[C@H](O)COc2ccc(I)cc2)CC1 ZINC000013425410 526794543 /nfs/dbraw/zinc/79/45/43/526794543.db2.gz UOYXQFIUKARMNG-SFHVURJKSA-N 1 2 466.319 2.489 50 0 JEAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014741962 527082905 /nfs/dbraw/zinc/08/29/05/527082905.db2.gz QPPZEESTLBNBCP-BJKOFHAPSA-N 1 2 472.524 2.247 50 0 JEAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014741962 527082914 /nfs/dbraw/zinc/08/29/14/527082914.db2.gz QPPZEESTLBNBCP-BJKOFHAPSA-N 1 2 472.524 2.247 50 0 JEAALO Cn1cc(-c2cc3n(n2)CCCN3C(=O)CCC(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000021533153 527131780 /nfs/dbraw/zinc/13/17/80/527131780.db2.gz FYCTXRLXGWDBFI-UHFFFAOYSA-N 1 2 464.570 2.007 50 0 JEAALO Nc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)nnn1-c1ccc(NC(=O)c2ccco2)cc1 ZINC000033436003 527424517 /nfs/dbraw/zinc/42/45/17/527424517.db2.gz XSZDMVYZMFWQLL-UHFFFAOYSA-N 1 2 458.482 2.052 50 0 JEAALO O=C(NCCC[NH+]1CCOCC1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033115441 527669661 /nfs/dbraw/zinc/66/96/61/527669661.db2.gz GLUATVONEAZEKK-UHFFFAOYSA-N 1 2 461.559 2.497 50 0 JEAALO O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002689047 554284824 /nfs/dbraw/zinc/28/48/24/554284824.db2.gz APGYWENGIMQFNZ-MSOLQXFVSA-N 1 2 492.026 2.378 50 0 JEAALO O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002689045 554284935 /nfs/dbraw/zinc/28/49/35/554284935.db2.gz APGYWENGIMQFNZ-QZTJIDSGSA-N 1 2 492.026 2.378 50 0 JEAALO CCOc1ccccc1N1C(=O)NC(=O)C(=C(NCCC[NH+]2CCOCC2)Nc2ccccc2)C1=O ZINC000008777863 554675002 /nfs/dbraw/zinc/67/50/02/554675002.db2.gz XZAIHATWILVUCI-FCQUAONHSA-N 1 2 493.564 2.304 50 0 JEAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000008965993 554841482 /nfs/dbraw/zinc/84/14/82/554841482.db2.gz CELDJHNRWQLYEC-UHFFFAOYSA-N 1 2 472.611 2.378 50 0 JEAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000008965993 554841486 /nfs/dbraw/zinc/84/14/86/554841486.db2.gz CELDJHNRWQLYEC-UHFFFAOYSA-N 1 2 472.611 2.378 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000009377411 555138945 /nfs/dbraw/zinc/13/89/45/555138945.db2.gz FFIFIOFWJLYOAN-NRFANRHFSA-N 1 2 472.542 2.408 50 0 JEAALO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1 ZINC000009391452 555154717 /nfs/dbraw/zinc/15/47/17/555154717.db2.gz GAIJOPBHCZAFBG-UHFFFAOYSA-N 1 2 462.597 2.262 50 0 JEAALO C[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1 ZINC000009391452 555154719 /nfs/dbraw/zinc/15/47/19/555154719.db2.gz GAIJOPBHCZAFBG-UHFFFAOYSA-N 1 2 462.597 2.262 50 0 JEAALO COc1ccccc1N1CCN(C(=O)C[N@@H+]2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000009549248 555346837 /nfs/dbraw/zinc/34/68/37/555346837.db2.gz XFONIBKWUOEIEJ-UHFFFAOYSA-N 1 2 486.638 2.049 50 0 JEAALO COc1ccccc1N1CCN(C(=O)C[N@H+]2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000009549248 555346840 /nfs/dbraw/zinc/34/68/40/555346840.db2.gz XFONIBKWUOEIEJ-UHFFFAOYSA-N 1 2 486.638 2.049 50 0 JEAALO NC(=O)c1c2c(sc1NC(=O)C[NH+]1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)CCC2 ZINC000013164923 555367297 /nfs/dbraw/zinc/36/72/97/555367297.db2.gz RWPUVKOHAHCKOG-UHFFFAOYSA-N 1 2 470.551 2.354 50 0 JEAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000013295219 555372387 /nfs/dbraw/zinc/37/23/87/555372387.db2.gz SBGHGEZAVLNTOQ-UHFFFAOYSA-N 1 2 469.502 2.333 50 0 JEAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009586983 555398065 /nfs/dbraw/zinc/39/80/65/555398065.db2.gz JZEJFJLDQAHZCN-FQEVSTJZSA-N 1 2 497.621 2.411 50 0 JEAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009586983 555398068 /nfs/dbraw/zinc/39/80/68/555398068.db2.gz JZEJFJLDQAHZCN-FQEVSTJZSA-N 1 2 497.621 2.411 50 0 JEAALO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000019909011 555537147 /nfs/dbraw/zinc/53/71/47/555537147.db2.gz PBRFNPKRVNZXAJ-NRFANRHFSA-N 1 2 461.584 2.008 50 0 JEAALO CCOC(=O)C1CC[NH+](CC(=O)N2CCCc3c4cc(OC(C)=O)ccc4oc(=O)c32)CC1 ZINC000020035905 555610642 /nfs/dbraw/zinc/61/06/42/555610642.db2.gz ILXDFMSCMNUOLC-UHFFFAOYSA-N 1 2 456.495 2.273 50 0 JEAALO COc1cccc(CNC(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)c1 ZINC000020107534 555641169 /nfs/dbraw/zinc/64/11/69/555641169.db2.gz NXOLLFYPRQMEEE-UHFFFAOYSA-N 1 2 476.668 2.472 50 0 JEAALO CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1=O ZINC000020109869 555645910 /nfs/dbraw/zinc/64/59/10/555645910.db2.gz PHUGRGZMYRIEJQ-UHFFFAOYSA-N 1 2 464.591 2.470 50 0 JEAALO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000013940507 555651232 /nfs/dbraw/zinc/65/12/32/555651232.db2.gz VTBJGNRCIKPODB-NRFANRHFSA-N 1 2 486.569 2.497 50 0 JEAALO Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020136675 555660666 /nfs/dbraw/zinc/66/06/66/555660666.db2.gz YBBQKGUAQGEIAG-LJQANCHMSA-N 1 2 474.970 2.121 50 0 JEAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000014019666 555672371 /nfs/dbraw/zinc/67/23/71/555672371.db2.gz WWGYNQQCSZBEDL-HXUWFJFHSA-N 1 2 491.610 2.024 50 0 JEAALO Cc1ccnn1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2)cc1 ZINC000014021375 555672986 /nfs/dbraw/zinc/67/29/86/555672986.db2.gz FUMWBOMBDODTPL-UHFFFAOYSA-N 1 2 483.594 2.434 50 0 JEAALO C[C@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000014086532 555684479 /nfs/dbraw/zinc/68/44/79/555684479.db2.gz RRFKCVWRGREDBT-OFVILXPXSA-N 1 2 450.583 2.023 50 0 JEAALO C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000014189897 555728267 /nfs/dbraw/zinc/72/82/67/555728267.db2.gz DAKPOXORNDPOEV-MRSBXDGLSA-N 1 2 485.606 2.372 50 0 JEAALO Cc1cc(N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)nc(C(C)C)[nH+]1 ZINC000011077520 555758126 /nfs/dbraw/zinc/75/81/26/555758126.db2.gz BQWZXCXKQRWRIJ-UHFFFAOYSA-N 1 2 450.337 2.343 50 0 JEAALO C[C@@H](NC(=O)C(=O)N1CCOCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288759 555758653 /nfs/dbraw/zinc/75/86/53/555758653.db2.gz IYSSQAMQPBCDHA-UTKZUKDTSA-N 1 2 460.575 2.114 50 0 JEAALO C[C@@H](NC(=O)C(=O)N1CCOCC1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288753 555758686 /nfs/dbraw/zinc/75/86/86/555758686.db2.gz IYSSQAMQPBCDHA-DYESRHJHSA-N 1 2 460.575 2.114 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2)cc1C ZINC000011129206 555762138 /nfs/dbraw/zinc/76/21/38/555762138.db2.gz KQWLSUFOXGKUPH-UHFFFAOYSA-N 1 2 472.611 2.252 50 0 JEAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1ccccc1Cl ZINC000020356413 555786371 /nfs/dbraw/zinc/78/63/71/555786371.db2.gz WREDMSCMXYEMGH-SFHVURJKSA-N 1 2 459.930 2.010 50 0 JEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3C)CC2)cc1C ZINC000011667849 555798533 /nfs/dbraw/zinc/79/85/33/555798533.db2.gz AJZSODIWCOQILQ-HSZRJFAPSA-N 1 2 450.583 2.351 50 0 JEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3C)CC2)cc1C ZINC000011667849 555798535 /nfs/dbraw/zinc/79/85/35/555798535.db2.gz AJZSODIWCOQILQ-HSZRJFAPSA-N 1 2 450.583 2.351 50 0 JEAALO COCC(=O)Nc1cc2ncn(Cc3ccc(F)cc3)c2c(C(=O)NCc2[nH+]ccn2C)c1 ZINC000011784563 555816217 /nfs/dbraw/zinc/81/62/17/555816217.db2.gz LBXIXQMWHWFTOS-UHFFFAOYSA-N 1 2 450.474 2.472 50 0 JEAALO COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020566875 555820718 /nfs/dbraw/zinc/82/07/18/555820718.db2.gz MHGSDVVQBUQNGG-ATIYNZHBSA-N 1 2 492.532 2.214 50 0 JEAALO COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020566875 555820723 /nfs/dbraw/zinc/82/07/23/555820723.db2.gz MHGSDVVQBUQNGG-ATIYNZHBSA-N 1 2 492.532 2.214 50 0 JEAALO O=C(c1nn(CCCc2ccccc2)c2c1C[N@H+](Cc1cccnc1)CC2)N1CCNC(=O)C1 ZINC000014540741 555830887 /nfs/dbraw/zinc/83/08/87/555830887.db2.gz DYYGEPFKILALHP-UHFFFAOYSA-N 1 2 458.566 2.041 50 0 JEAALO O=C(c1nn(CCCc2ccccc2)c2c1C[N@@H+](Cc1cccnc1)CC2)N1CCNC(=O)C1 ZINC000014540741 555830890 /nfs/dbraw/zinc/83/08/90/555830890.db2.gz DYYGEPFKILALHP-UHFFFAOYSA-N 1 2 458.566 2.041 50 0 JEAALO O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000011912011 555860318 /nfs/dbraw/zinc/86/03/18/555860318.db2.gz PPHKJGDBQKKUNW-JOCHJYFZSA-N 1 2 484.564 2.331 50 0 JEAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1[nH]cnc1C)CC2 ZINC000011912030 555860333 /nfs/dbraw/zinc/86/03/33/555860333.db2.gz LVLWOIWLHIBPQN-UHFFFAOYSA-N 1 2 451.527 2.131 50 0 JEAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@@H+](Cc1[nH]cnc1C)CC2 ZINC000011912030 555860335 /nfs/dbraw/zinc/86/03/35/555860335.db2.gz LVLWOIWLHIBPQN-UHFFFAOYSA-N 1 2 451.527 2.131 50 0 JEAALO C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022130754 555879774 /nfs/dbraw/zinc/87/97/74/555879774.db2.gz YCSZZUBJROMVEE-AWEZNQCLSA-N 1 2 456.568 2.209 50 0 JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCCC1)[N@H+](C)CC3)OCO2 ZINC000015415063 555906925 /nfs/dbraw/zinc/90/69/25/555906925.db2.gz CRLXITHXYFAPTH-HXUWFJFHSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCCC1)[N@@H+](C)CC3)OCO2 ZINC000015415063 555906927 /nfs/dbraw/zinc/90/69/27/555906927.db2.gz CRLXITHXYFAPTH-HXUWFJFHSA-N 1 2 462.510 2.213 50 0 biogenic JEAALO O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000022348807 555923825 /nfs/dbraw/zinc/92/38/25/555923825.db2.gz GWLIJHJVNTYIFT-UHFFFAOYSA-N 1 2 453.934 2.213 50 0 JEAALO COc1ccc([C@]2(CC(=O)N3CCN(Cc4[nH+]ccn4C)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000012151349 555923856 /nfs/dbraw/zinc/92/38/56/555923856.db2.gz UWEDUCLMVDOWSU-MHZLTWQESA-N 1 2 495.624 2.206 50 0 JEAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCN(Cc2ccc(Cl)s2)CC1 ZINC000022931045 555984155 /nfs/dbraw/zinc/98/41/55/555984155.db2.gz BWPLYYSJWLPXMA-SFHVURJKSA-N 1 2 497.086 2.441 50 0 JEAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N1c2ccccc2SC[C@H]1c1ccccc1 ZINC000022933158 555985511 /nfs/dbraw/zinc/98/55/11/555985511.db2.gz LQIXSYZBAIXGDW-QHCPKHFHSA-N 1 2 480.634 2.343 50 0 JEAALO C[NH+]1CCN(C2(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CCCCC2)CC1 ZINC000022935510 555988188 /nfs/dbraw/zinc/98/81/88/555988188.db2.gz FCFJMMBRZPNWQA-UHFFFAOYSA-N 1 2 462.660 2.154 50 0 JEAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 ZINC000023108687 556009545 /nfs/dbraw/zinc/00/95/45/556009545.db2.gz UKZXKXDKJGSHSI-UHFFFAOYSA-N 1 2 478.597 2.346 50 0 JEAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccncc3)CC2)C1=O ZINC000012550306 556031409 /nfs/dbraw/zinc/03/14/09/556031409.db2.gz RXWFSVONLHPHTR-AREMUKBSSA-N 1 2 457.534 2.346 50 0 JEAALO O=C(C[NH+]1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1 ZINC000023249356 556035185 /nfs/dbraw/zinc/03/51/85/556035185.db2.gz CTUJZWGAJRIEMH-LJQANCHMSA-N 1 2 455.628 2.242 50 0 JEAALO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[N@@H+](C)[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000023259828 556037052 /nfs/dbraw/zinc/03/70/52/556037052.db2.gz ZHNONELBJDRHLP-CQSZACIVSA-N 1 2 497.415 2.153 50 0 JEAALO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[N@H+](C)[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000023259828 556037054 /nfs/dbraw/zinc/03/70/54/556037054.db2.gz ZHNONELBJDRHLP-CQSZACIVSA-N 1 2 497.415 2.153 50 0 JEAALO CCc1ccccc1NC(=O)CN1CC[NH+]([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000023298786 556039045 /nfs/dbraw/zinc/03/90/45/556039045.db2.gz AFBWNRKMMQMHQN-GOSISDBHSA-N 1 2 452.555 2.239 50 0 JEAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000023642386 556081731 /nfs/dbraw/zinc/08/17/31/556081731.db2.gz AFFLEFRUFRYSDN-UHFFFAOYSA-N 1 2 494.013 2.434 50 0 JEAALO C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000023718007 556085318 /nfs/dbraw/zinc/08/53/18/556085318.db2.gz OCTGEOPWUGTIQK-VWLOTQADSA-N 1 2 470.570 2.297 50 0 JEAALO O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023746157 556087213 /nfs/dbraw/zinc/08/72/13/556087213.db2.gz UNHYXASZPHLGLB-HXUWFJFHSA-N 1 2 475.542 2.052 50 0 JEAALO O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023847089 556092499 /nfs/dbraw/zinc/09/24/99/556092499.db2.gz ZVMOPRIYBQWHQC-UHFFFAOYSA-N 1 2 455.580 2.364 50 0 JEAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)CC1 ZINC000023866922 556095576 /nfs/dbraw/zinc/09/55/76/556095576.db2.gz UHIIVGNBQHMTBZ-QFIPXVFZSA-N 1 2 490.626 2.190 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3C[NH+]3CCOCC3)C2)cc1 ZINC000023872937 556095732 /nfs/dbraw/zinc/09/57/32/556095732.db2.gz LQGPTUHQLBCMRH-QFIPXVFZSA-N 1 2 487.622 2.245 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C[NH+]3CCOCC3)C2)cc1 ZINC000023872936 556095805 /nfs/dbraw/zinc/09/58/05/556095805.db2.gz LQGPTUHQLBCMRH-JOCHJYFZSA-N 1 2 487.622 2.245 50 0 JEAALO O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023872998 556096261 /nfs/dbraw/zinc/09/62/61/556096261.db2.gz NDHCHJDPDSBBEY-SFHVURJKSA-N 1 2 477.608 2.222 50 0 JEAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023909409 556101124 /nfs/dbraw/zinc/10/11/24/556101124.db2.gz JZTVDLRBDVQVIJ-UHFFFAOYSA-N 1 2 494.577 2.233 50 0 JEAALO Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023935198 556101732 /nfs/dbraw/zinc/10/17/32/556101732.db2.gz GWEFPSYRZLEUHT-UHFFFAOYSA-N 1 2 466.567 2.444 50 0 JEAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[NH+]1CCN(c2ccccc2O)CC1 ZINC000023957021 556106254 /nfs/dbraw/zinc/10/62/54/556106254.db2.gz BDFVFIVJYZEIBM-UHFFFAOYSA-N 1 2 485.610 2.105 50 0 JEAALO CCn1c(C[NH+]2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000023967965 556107894 /nfs/dbraw/zinc/10/78/94/556107894.db2.gz WKFFBIMNAXKNQF-UHFFFAOYSA-N 1 2 499.637 2.408 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccccc3SC[C@@]3(C)NC(=O)NC3=O)CC2)cc1 ZINC000012914461 556133681 /nfs/dbraw/zinc/13/36/81/556133681.db2.gz QEHQUCQITLOFQZ-RUZDIDTESA-N 1 2 498.605 2.222 50 0 JEAALO CC[C@@H](c1nnc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)[NH+](C)C ZINC000024762665 556152213 /nfs/dbraw/zinc/15/22/13/556152213.db2.gz AFBKBOWXKNANFW-MSOLQXFVSA-N 1 2 465.645 2.077 50 0 JEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000024818366 556156611 /nfs/dbraw/zinc/15/66/11/556156611.db2.gz SZCMJWZYQUGSQA-UHFFFAOYSA-N 1 2 482.002 2.322 50 0 JEAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)cc1OC ZINC000024833745 556158642 /nfs/dbraw/zinc/15/86/42/556158642.db2.gz ZVTQSVPIMAPYIF-UHFFFAOYSA-N 1 2 464.588 2.091 50 0 JEAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)cc1OC ZINC000024833745 556158644 /nfs/dbraw/zinc/15/86/44/556158644.db2.gz ZVTQSVPIMAPYIF-UHFFFAOYSA-N 1 2 464.588 2.091 50 0 JEAALO COc1cc(=O)[nH]c(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)n1 ZINC000024992516 556171277 /nfs/dbraw/zinc/17/12/77/556171277.db2.gz PMTXEQPOCIOTIH-OAQYLSRUSA-N 1 2 456.524 2.443 50 0 JEAALO COc1cc(=O)[nH]c(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)n1 ZINC000024992516 556171278 /nfs/dbraw/zinc/17/12/78/556171278.db2.gz PMTXEQPOCIOTIH-OAQYLSRUSA-N 1 2 456.524 2.443 50 0 JEAALO COc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)[C@H](c3ccco3)C2)cc1 ZINC000025052991 556175508 /nfs/dbraw/zinc/17/55/08/556175508.db2.gz NCNLWNSEJIJZER-QHCPKHFHSA-N 1 2 479.581 2.206 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000012993137 556185353 /nfs/dbraw/zinc/18/53/53/556185353.db2.gz KHCZGOCNSYQJED-HXUWFJFHSA-N 1 2 489.594 2.441 50 0 JEAALO CC1(C)[C@@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1CC[NH+]1CCOCC1 ZINC000016956270 556187309 /nfs/dbraw/zinc/18/73/09/556187309.db2.gz OKJGATQJLDAAPH-OAQYLSRUSA-N 1 2 479.537 2.144 50 0 JEAALO O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012995414 556188155 /nfs/dbraw/zinc/18/81/55/556188155.db2.gz CGETUUIJJQXPMI-UHFFFAOYSA-N 1 2 475.636 2.354 50 0 JEAALO COC(=O)c1c(C)c(C)sc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000013009757 556201359 /nfs/dbraw/zinc/20/13/59/556201359.db2.gz VEIBQULKPHYXQY-UHFFFAOYSA-N 1 2 451.570 2.340 50 0 JEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)cc1 ZINC000025604891 556227150 /nfs/dbraw/zinc/22/71/50/556227150.db2.gz QKLYJKZORKQDMC-VABKMULXSA-N 1 2 471.598 2.467 50 0 JEAALO O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190300 556236252 /nfs/dbraw/zinc/23/62/52/556236252.db2.gz LEXQBQLWDADYFW-QHCPKHFHSA-N 1 2 487.560 2.106 50 0 JEAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)c(=O)[nH]c1=O ZINC000013059470 556255323 /nfs/dbraw/zinc/25/53/23/556255323.db2.gz SGJRARPCSBGBQW-OAQYLSRUSA-N 1 2 484.578 2.438 50 0 JEAALO CCCn1c(N)c(C(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)c(=O)[nH]c1=O ZINC000013059470 556255326 /nfs/dbraw/zinc/25/53/26/556255326.db2.gz SGJRARPCSBGBQW-OAQYLSRUSA-N 1 2 484.578 2.438 50 0 JEAALO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)CC1 ZINC000013075580 556277105 /nfs/dbraw/zinc/27/71/05/556277105.db2.gz IVCRMBNIQLWFEC-QZTJIDSGSA-N 1 2 489.594 2.250 50 0 JEAALO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2)CC1 ZINC000018048514 556280230 /nfs/dbraw/zinc/28/02/30/556280230.db2.gz SXMNWUJNTOYQPA-GOSISDBHSA-N 1 2 481.578 2.216 50 0 JEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000018156313 556295855 /nfs/dbraw/zinc/29/58/55/556295855.db2.gz UANOXEYNSBQOED-VXKWHMMOSA-N 1 2 466.538 2.232 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000013117344 556326546 /nfs/dbraw/zinc/32/65/46/556326546.db2.gz OIJFQXBYSIEOJU-UHFFFAOYSA-N 1 2 473.595 2.287 50 0 JEAALO COc1cc(/C=C/C(=O)N2CC[NH+](C[C@H](O)COc3ccccc3)CC2)cc(OC)c1OC ZINC000019336541 556342916 /nfs/dbraw/zinc/34/29/16/556342916.db2.gz NXUWVTHMTGCTBR-XTXLJPNXSA-N 1 2 456.539 2.310 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccnn3C3CCCC3)CC2)cc1OC ZINC000028886126 556343156 /nfs/dbraw/zinc/34/31/56/556343156.db2.gz PNTKBSVEKZLJTG-UHFFFAOYSA-N 1 2 491.614 2.351 50 0 JEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)c1 ZINC000029985551 556361711 /nfs/dbraw/zinc/36/17/11/556361711.db2.gz FMEYUHKGTXECRT-VCOUNFBDSA-N 1 2 462.616 2.074 50 0 JEAALO CC(C)(CNC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)[NH+]1CCOCC1 ZINC000019795674 556373918 /nfs/dbraw/zinc/37/39/18/556373918.db2.gz WJHLOYHWHSYXMU-SFHVURJKSA-N 1 2 481.018 2.404 50 0 JEAALO CC1(C)CS(=O)(=O)N(c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O ZINC000019797422 556375578 /nfs/dbraw/zinc/37/55/78/556375578.db2.gz MOVJZXFZHUFDLC-UHFFFAOYSA-N 1 2 485.562 2.076 50 0 JEAALO COc1c2c(c(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124428 556426900 /nfs/dbraw/zinc/42/69/00/556426900.db2.gz VRCUQZPISBRNJD-UHFFFAOYSA-N 1 2 452.442 2.349 50 0 biogenic JEAALO COc1c2c(c(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124428 556426903 /nfs/dbraw/zinc/42/69/03/556426903.db2.gz VRCUQZPISBRNJD-UHFFFAOYSA-N 1 2 452.442 2.349 50 0 biogenic JEAALO CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)c1 ZINC000032871704 556518562 /nfs/dbraw/zinc/51/85/62/556518562.db2.gz NTHACCSQUZIFKM-QFIPXVFZSA-N 1 2 463.494 2.400 50 0 JEAALO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1 ZINC000032937417 556552460 /nfs/dbraw/zinc/55/24/60/556552460.db2.gz FIOOZGNITPGPKF-UHFFFAOYSA-N 1 2 484.622 2.280 50 0 JEAALO CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000034863308 563117106 /nfs/dbraw/zinc/11/71/06/563117106.db2.gz ZPJURDVFCLRPCZ-KRWDZBQOSA-N 1 2 473.551 2.009 50 0 JEAALO COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/[NH+](C)C)C2)cc1 ZINC000049693982 563203158 /nfs/dbraw/zinc/20/31/58/563203158.db2.gz GCIRNVPFRNAYRK-YLZCUGDYSA-N 1 2 462.572 2.241 50 0 JEAALO COc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056896069 563206158 /nfs/dbraw/zinc/20/61/58/563206158.db2.gz XOBQMRNXWZGJKI-RUZDIDTESA-N 1 2 473.577 2.386 50 0 JEAALO O=C(NCc1ccccn1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945537 563206274 /nfs/dbraw/zinc/20/62/74/563206274.db2.gz RLWBYVYMKRSWJW-NRFANRHFSA-N 1 2 451.502 2.110 50 0 JEAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000032970963 569603462 /nfs/dbraw/zinc/60/34/62/569603462.db2.gz WSOSJCNPLQKFSX-SFHVURJKSA-N 1 2 453.568 2.299 50 0 JEAALO COc1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000032971777 569603946 /nfs/dbraw/zinc/60/39/46/569603946.db2.gz WAFKYVYPYFLZKZ-ROUUACIJSA-N 1 2 467.632 2.202 50 0 JEAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000063541111 569615517 /nfs/dbraw/zinc/61/55/17/569615517.db2.gz FKPPIMPZHGGGAQ-QHCPKHFHSA-N 1 2 487.560 2.471 50 0 JEAALO O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033325407 569623645 /nfs/dbraw/zinc/62/36/45/569623645.db2.gz PETTXZXYGPNHDF-MRXNPFEDSA-N 1 2 457.581 2.329 50 0 JEAALO CN(CC(=O)NCC[NH+]1CCOCC1)c1nn2c(nc(-c3ccc(O)cc3)c2NC(C)(C)C)s1 ZINC000064704498 569624943 /nfs/dbraw/zinc/62/49/43/569624943.db2.gz XTEYNSYNOHOSHR-UHFFFAOYSA-N 1 2 487.630 2.258 50 0 JEAALO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)COc3ccccc3)CCO2)cc1 ZINC000034686213 569645209 /nfs/dbraw/zinc/64/52/09/569645209.db2.gz WTLMTHDGCUDDIA-VWLOTQADSA-N 1 2 481.593 2.076 50 0 JEAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COC(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691451 569645856 /nfs/dbraw/zinc/64/58/56/569645856.db2.gz MPDXQHXHTCDTBT-UXHICEINSA-N 1 2 462.509 2.281 50 0 JEAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COC(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691451 569645857 /nfs/dbraw/zinc/64/58/57/569645857.db2.gz MPDXQHXHTCDTBT-UXHICEINSA-N 1 2 462.509 2.281 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691406 569645885 /nfs/dbraw/zinc/64/58/85/569645885.db2.gz CVKWNURSNPMLIT-RBUKOAKNSA-N 1 2 480.499 2.062 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691406 569645886 /nfs/dbraw/zinc/64/58/86/569645886.db2.gz CVKWNURSNPMLIT-RBUKOAKNSA-N 1 2 480.499 2.062 50 0 JEAALO Cc1nn(-c2ccccc2)c2nc(N3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)sc12 ZINC000065081371 569660078 /nfs/dbraw/zinc/66/00/78/569660078.db2.gz LRXSELOIYTYQNT-GOSISDBHSA-N 1 2 454.600 2.455 50 0 JEAALO O=C([C@H](c1ccccc1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1 ZINC000035286792 569679429 /nfs/dbraw/zinc/67/94/29/569679429.db2.gz QWEOSNPLRTWHIA-QFIPXVFZSA-N 1 2 461.559 2.122 50 0 JEAALO O=C([C@H](c1ccccc1)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1 ZINC000035286792 569679430 /nfs/dbraw/zinc/67/94/30/569679430.db2.gz QWEOSNPLRTWHIA-QFIPXVFZSA-N 1 2 461.559 2.122 50 0 JEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286164 569683779 /nfs/dbraw/zinc/68/37/79/569683779.db2.gz QSEVRXYJUCZOBK-GOSISDBHSA-N 1 2 480.359 2.459 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286164 569683780 /nfs/dbraw/zinc/68/37/80/569683780.db2.gz QSEVRXYJUCZOBK-GOSISDBHSA-N 1 2 480.359 2.459 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286694 569684172 /nfs/dbraw/zinc/68/41/72/569684172.db2.gz IUFBYQVZUNQGOH-NRFANRHFSA-N 1 2 475.542 2.104 50 0 JEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286694 569684173 /nfs/dbraw/zinc/68/41/73/569684173.db2.gz IUFBYQVZUNQGOH-NRFANRHFSA-N 1 2 475.542 2.104 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000070022074 569695114 /nfs/dbraw/zinc/69/51/14/569695114.db2.gz AQVZMYUILFTDGR-UHFFFAOYSA-N 1 2 468.583 2.098 50 0 JEAALO COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1Cl ZINC000072119335 569699701 /nfs/dbraw/zinc/69/97/01/569699701.db2.gz AEFBKSSGGIXOQM-UHFFFAOYSA-N 1 2 462.938 2.338 50 0 JEAALO COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1Cl ZINC000072119335 569699702 /nfs/dbraw/zinc/69/97/02/569699702.db2.gz AEFBKSSGGIXOQM-UHFFFAOYSA-N 1 2 462.938 2.338 50 0 JEAALO Cc1ccccc1C(=O)Nc1ccc(-n2cccc(C(=O)NCC[NH+]3CCOCC3)c2=O)cc1 ZINC000035562296 569704817 /nfs/dbraw/zinc/70/48/17/569704817.db2.gz RVQZUCRNUJWTTD-UHFFFAOYSA-N 1 2 460.534 2.460 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(F)cc3)cc2)CC1 ZINC000035681150 569706637 /nfs/dbraw/zinc/70/66/37/569706637.db2.gz REOHKJXCVCTOIB-NYYWCZLTSA-N 1 2 462.572 2.288 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 ZINC000035681026 569706684 /nfs/dbraw/zinc/70/66/84/569706684.db2.gz ZCGZTEYRGIINLS-UHFFFAOYSA-N 1 2 468.373 2.403 50 0 JEAALO O=C(C[NH+]1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1)NC1CC1 ZINC000084335337 569708931 /nfs/dbraw/zinc/70/89/31/569708931.db2.gz OWQYHPGKXFRANY-UHFFFAOYSA-N 1 2 499.207 2.257 50 0 JEAALO COc1ccc(C(=O)N2[C@@H](c3ccccc3)SC[C@@H]2C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000035703531 569707380 /nfs/dbraw/zinc/70/73/80/569707380.db2.gz UZFWMRQIGMIWFB-CJFMBICVSA-N 1 2 485.606 2.409 50 0 JEAALO COc1ccc(C(=O)N2[C@H](C(=O)NCC[NH+]3CCOCC3)CS[C@@H]2c2ccccc2)cc1OC ZINC000035703529 569707397 /nfs/dbraw/zinc/70/73/97/569707397.db2.gz UZFWMRQIGMIWFB-NBGIEHNGSA-N 1 2 485.606 2.409 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000035911160 569726413 /nfs/dbraw/zinc/72/64/13/569726413.db2.gz OCCGTHSSZLNUSS-AHWVRZQESA-N 1 2 464.610 2.320 50 0 JEAALO CCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc(=O)[nH]2)CC1 ZINC000035926456 569729822 /nfs/dbraw/zinc/72/98/22/569729822.db2.gz JVGGHMMCINGCGW-UHFFFAOYSA-N 1 2 458.994 2.194 50 0 JEAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccco1 ZINC000096126360 569736219 /nfs/dbraw/zinc/73/62/19/569736219.db2.gz QCDZVGBLGKRGQX-QFIPXVFZSA-N 1 2 454.527 2.419 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccco1 ZINC000096126360 569736220 /nfs/dbraw/zinc/73/62/20/569736220.db2.gz QCDZVGBLGKRGQX-QFIPXVFZSA-N 1 2 454.527 2.419 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036003293 569746606 /nfs/dbraw/zinc/74/66/06/569746606.db2.gz SFWDUOFIPRPGFD-QFIPXVFZSA-N 1 2 487.601 2.334 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036003293 569746608 /nfs/dbraw/zinc/74/66/08/569746608.db2.gz SFWDUOFIPRPGFD-QFIPXVFZSA-N 1 2 487.601 2.334 50 0 JEAALO O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000036593108 569777099 /nfs/dbraw/zinc/77/70/99/569777099.db2.gz SKYYDCLPEZWQQY-HXUWFJFHSA-N 1 2 480.521 2.291 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)c2)CC1 ZINC000036811442 569780842 /nfs/dbraw/zinc/78/08/42/569780842.db2.gz ASNVCERZIPZMGO-GOSISDBHSA-N 1 2 486.594 2.013 50 0 JEAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C(=O)Nc1cccc(N2CCCCC2=O)c1 ZINC000049512585 569848132 /nfs/dbraw/zinc/84/81/32/569848132.db2.gz IXSUHBITUZUMRF-UHFFFAOYSA-N 1 2 467.545 2.220 50 0 JEAALO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000049590146 569849299 /nfs/dbraw/zinc/84/92/99/569849299.db2.gz LKYCAYBSWBDCNA-FXAWDEMLSA-N 1 2 457.556 2.069 50 0 JEAALO C[C@@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000049590146 569849301 /nfs/dbraw/zinc/84/93/01/569849301.db2.gz LKYCAYBSWBDCNA-FXAWDEMLSA-N 1 2 457.556 2.069 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230137809 570045559 /nfs/dbraw/zinc/04/55/59/570045559.db2.gz HOWNXBCTQMAEKK-ZCYQVOJMSA-N 1 2 468.573 2.150 50 0 JEAALO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000247950144 570071496 /nfs/dbraw/zinc/07/14/96/570071496.db2.gz LKYCAYBSWBDCNA-XLIONFOSSA-N 1 2 457.556 2.069 50 0 JEAALO C[C@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000247950144 570071497 /nfs/dbraw/zinc/07/14/97/570071497.db2.gz LKYCAYBSWBDCNA-XLIONFOSSA-N 1 2 457.556 2.069 50 0 JEAALO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000247950140 570071563 /nfs/dbraw/zinc/07/15/63/570071563.db2.gz LKYCAYBSWBDCNA-PXNSSMCTSA-N 1 2 457.556 2.069 50 0 JEAALO C[C@@H](c1ccc(-n2cncn2)cc1)[N@@H+](C)CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000247950140 570071564 /nfs/dbraw/zinc/07/15/64/570071564.db2.gz LKYCAYBSWBDCNA-PXNSSMCTSA-N 1 2 457.556 2.069 50 0 JEAALO CCOC(=O)C1=CNC(=O)C([C@@H](CC(=O)NCCc2c[nH+]c[nH]2)c2ccc(OC)cc2)C1=O ZINC000253496556 570100222 /nfs/dbraw/zinc/10/02/22/570100222.db2.gz OJTKHOKDVNCRKT-KRWDZBQOSA-N 1 2 454.483 2.282 50 0 JEAALO CCOC(=O)C1=CNC(=O)C([C@@H](CC(=O)NCCc2c[nH]c[nH+]2)c2ccc(OC)cc2)C1=O ZINC000253496556 570100223 /nfs/dbraw/zinc/10/02/23/570100223.db2.gz OJTKHOKDVNCRKT-KRWDZBQOSA-N 1 2 454.483 2.282 50 0 JEAALO O=C(CCCn1c(=O)c2cc(Br)ccc2[nH]c1=S)NCCC[NH+]1CCOCC1 ZINC000002973731 194190109 /nfs/dbraw/zinc/19/01/09/194190109.db2.gz KUURWFLYEXOITP-UHFFFAOYSA-N 1 2 469.405 2.440 50 0 JEAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC[N@H+](C)C2 ZINC000003006897 194202099 /nfs/dbraw/zinc/20/20/99/194202099.db2.gz JBCKSGZEVPFNKE-UHFFFAOYSA-N 1 2 451.570 2.415 50 0 JEAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC[N@@H+](C)C2 ZINC000003006897 194202100 /nfs/dbraw/zinc/20/21/00/194202100.db2.gz JBCKSGZEVPFNKE-UHFFFAOYSA-N 1 2 451.570 2.415 50 0 JEAALO C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1N1CCOCC1 ZINC000009870101 195005719 /nfs/dbraw/zinc/00/57/19/195005719.db2.gz CGRVJBCJEOXKCM-UHFFFAOYSA-N 1 2 472.611 2.378 50 0 JEAALO C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1N1CCOCC1 ZINC000009870101 195005721 /nfs/dbraw/zinc/00/57/21/195005721.db2.gz CGRVJBCJEOXKCM-UHFFFAOYSA-N 1 2 472.611 2.378 50 0 JEAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CC[NH+](Cc4ccncc4)CC3)c12 ZINC000012639818 195070015 /nfs/dbraw/zinc/07/00/15/195070015.db2.gz ZVVOXDNZAOMEEQ-HXUWFJFHSA-N 1 2 494.621 2.330 50 0 JEAALO Cn1c(N)c(C(=O)C[N@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000012678752 195083399 /nfs/dbraw/zinc/08/33/99/195083399.db2.gz AMHFSQQVAOCRMG-UHFFFAOYSA-N 1 2 492.967 2.487 50 0 JEAALO Cn1c(N)c(C(=O)C[N@@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000012678752 195083401 /nfs/dbraw/zinc/08/34/01/195083401.db2.gz AMHFSQQVAOCRMG-UHFFFAOYSA-N 1 2 492.967 2.487 50 0 JEAALO O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012792990 195133461 /nfs/dbraw/zinc/13/34/61/195133461.db2.gz JTBCNDMJQBIWHX-UHFFFAOYSA-N 1 2 499.593 2.309 50 0 JEAALO CCCCn1c(N)c(N(CC)C(=O)C[N@H+](C)Cc2ccc(Br)s2)c(=O)[nH]c1=O ZINC000012859106 195158836 /nfs/dbraw/zinc/15/88/36/195158836.db2.gz XJUYQGKHVGYSHP-UHFFFAOYSA-N 1 2 472.409 2.228 50 0 JEAALO CCCCn1c(N)c(N(CC)C(=O)C[N@@H+](C)Cc2ccc(Br)s2)c(=O)[nH]c1=O ZINC000012859106 195158838 /nfs/dbraw/zinc/15/88/38/195158838.db2.gz XJUYQGKHVGYSHP-UHFFFAOYSA-N 1 2 472.409 2.228 50 0 JEAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 ZINC000012883398 195169646 /nfs/dbraw/zinc/16/96/46/195169646.db2.gz FLJWVQNHQFPDHG-QFIPXVFZSA-N 1 2 487.622 2.419 50 0 JEAALO C[C@]12C(=O)N(c3cccc(C(=O)NCC[NH+]4CCOCC4)c3)C(=O)N1CCc1c3ccccc3[nH]c12 ZINC000020609761 195182727 /nfs/dbraw/zinc/18/27/27/195182727.db2.gz KMKYDPZNRMECHC-MHZLTWQESA-N 1 2 487.560 2.470 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(Cl)cc4)c(=O)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000020756735 195215842 /nfs/dbraw/zinc/21/58/42/195215842.db2.gz DNGUCXIXYNYDMS-SFHVURJKSA-N 1 2 471.897 2.210 50 0 biogenic JEAALO COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(Cl)cc4)c(=O)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020756735 195215844 /nfs/dbraw/zinc/21/58/44/195215844.db2.gz DNGUCXIXYNYDMS-SFHVURJKSA-N 1 2 471.897 2.210 50 0 biogenic JEAALO CCOC(=O)c1ccc(-n2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2O)cc1 ZINC000020756343 195215854 /nfs/dbraw/zinc/21/58/54/195215854.db2.gz CSJPZXNBOSNJRE-OAQYLSRUSA-N 1 2 476.489 2.133 50 0 biogenic JEAALO CC(=O)c1ccc(OCC(=O)N2CCOc3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3C2)cc1 ZINC000020909263 195246014 /nfs/dbraw/zinc/24/60/14/195246014.db2.gz NZUOZCBKAYDCDC-UHFFFAOYSA-N 1 2 465.550 2.353 50 0 JEAALO Cc1ccc2c(C[NH+]3CCN(C(=O)[C@@H]4Cc5ccccc5CN4S(C)(=O)=O)CC3)cc(=O)oc2c1 ZINC000020869407 195235540 /nfs/dbraw/zinc/23/55/40/195235540.db2.gz HSVHICOFFFRNFR-QHCPKHFHSA-N 1 2 495.601 2.132 50 0 JEAALO CC(C)c1ccc(OCC(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020891193 195237124 /nfs/dbraw/zinc/23/71/24/195237124.db2.gz SIPTZJMHXHVIGR-UHFFFAOYSA-N 1 2 453.539 2.492 50 0 JEAALO Cc1noc2ncnc(N3CCC[C@@H](C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)C3)c12 ZINC000020945311 195256583 /nfs/dbraw/zinc/25/65/83/195256583.db2.gz HHBPQRUCTHQMMV-GOSISDBHSA-N 1 2 464.526 2.216 50 0 JEAALO Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)N1CCN(c3cccc[nH+]3)CC1)c(=O)n2C ZINC000021155985 195284592 /nfs/dbraw/zinc/28/45/92/195284592.db2.gz ODUILZVBDZMXOC-UHFFFAOYSA-N 1 2 471.565 2.412 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057478300 195343600 /nfs/dbraw/zinc/34/36/00/195343600.db2.gz AXSFKGDJVUAYHW-QHCPKHFHSA-N 1 2 466.538 2.307 50 0 JEAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057911453 195360660 /nfs/dbraw/zinc/36/06/60/195360660.db2.gz HLUBOOHKGQYAAJ-SFHVURJKSA-N 1 2 458.584 2.326 50 0 JEAALO O=C(Cn1c2ccccc2nc1SC(F)F)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000058324719 195377583 /nfs/dbraw/zinc/37/75/83/195377583.db2.gz RJRZTKWCBSGUJN-GDBMZVCRSA-N 1 2 458.556 2.119 50 0 JEAALO CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)cc2)C(=O)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014749235 520489551 /nfs/dbraw/zinc/48/95/51/520489551.db2.gz NOPVZNMGQUVERT-XMMPIXPASA-N 1 2 469.582 2.499 50 0 JEAALO CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)cc2)C(=O)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014749235 520489558 /nfs/dbraw/zinc/48/95/58/520489558.db2.gz NOPVZNMGQUVERT-XMMPIXPASA-N 1 2 469.582 2.499 50 0 JEAALO CCOC(=O)C1C(C[NH2+]CCOc2ccc(OC)cc2)=NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000012412582 520516198 /nfs/dbraw/zinc/51/61/98/520516198.db2.gz KJWFLANXTPIJBZ-JOCHJYFZSA-N 1 2 469.494 2.264 50 0 JEAALO CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019526474 520806980 /nfs/dbraw/zinc/80/69/80/520806980.db2.gz QGZKKIIHZSGPJY-UHFFFAOYSA-N 1 2 451.614 2.224 50 0 JEAALO CCOC(=O)N1CC[NH+]([C@@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000022697797 520958175 /nfs/dbraw/zinc/95/81/75/520958175.db2.gz GDUBCPHGWFNMGX-QHCPKHFHSA-N 1 2 489.569 2.389 50 0 JEAALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(OC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000022697581 520959848 /nfs/dbraw/zinc/95/98/48/520959848.db2.gz LUYWLMVPGPEMDA-JOCHJYFZSA-N 1 2 459.543 2.381 50 0 JEAALO CCOC(=O)N1CC[NH+]([C@H](c2ccccc2OC)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000022697616 520960473 /nfs/dbraw/zinc/96/04/73/520960473.db2.gz IRQCTOODRZHAJR-JOCHJYFZSA-N 1 2 459.543 2.381 50 0 JEAALO CCOc1ccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)cc1 ZINC000036061509 520963759 /nfs/dbraw/zinc/96/37/59/520963759.db2.gz LRFCNTZTKFUJPA-QFIPXVFZSA-N 1 2 472.586 2.317 50 0 JEAALO CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1OCC ZINC000014867951 521210683 /nfs/dbraw/zinc/21/06/83/521210683.db2.gz QNONAZOEJAPBMK-UHFFFAOYSA-N 1 2 483.612 2.221 50 0 JEAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022793191 521547867 /nfs/dbraw/zinc/54/78/67/521547867.db2.gz VCEZQIQQZILEGH-VWLOTQADSA-N 1 2 466.582 2.242 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCCC3)c2)CC1 ZINC000033307737 521690338 /nfs/dbraw/zinc/69/03/38/521690338.db2.gz WJRIYDLOXHZYRZ-UHFFFAOYSA-N 1 2 465.645 2.259 50 0 JEAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(F)cc1Cl)CC2 ZINC000014991933 521781218 /nfs/dbraw/zinc/78/12/18/521781218.db2.gz GYSYVQMMWHRRDM-OAHLLOKOSA-N 1 2 491.947 2.343 50 0 JEAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1ccc(F)cc1Cl)CC2 ZINC000014991933 521781226 /nfs/dbraw/zinc/78/12/26/521781226.db2.gz GYSYVQMMWHRRDM-OAHLLOKOSA-N 1 2 491.947 2.343 50 0 JEAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1OC ZINC000014960271 522520597 /nfs/dbraw/zinc/52/05/97/522520597.db2.gz XJCAAYUOBGIAIK-IBGZPJMESA-N 1 2 472.011 2.253 50 0 JEAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1OC ZINC000014960271 522520599 /nfs/dbraw/zinc/52/05/99/522520599.db2.gz XJCAAYUOBGIAIK-IBGZPJMESA-N 1 2 472.011 2.253 50 0 JEAALO COc1cc2c(cc1OC)-c1cc(NCC[NH+]3CCN(C(=O)c4ccccc4)CC3)nc(=O)n1CC2 ZINC000020518016 523020114 /nfs/dbraw/zinc/02/01/14/523020114.db2.gz NKYZZMYTPRYIGP-UHFFFAOYSA-N 1 2 489.576 2.354 50 0 JEAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C1=O)CC2 ZINC000022609170 523031663 /nfs/dbraw/zinc/03/16/63/523031663.db2.gz ZWXBPUOMKREOHB-QGZVFWFLSA-N 1 2 456.495 2.420 50 0 biogenic JEAALO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C1=O)CC2 ZINC000022609170 523031675 /nfs/dbraw/zinc/03/16/75/523031675.db2.gz ZWXBPUOMKREOHB-QGZVFWFLSA-N 1 2 456.495 2.420 50 0 biogenic JEAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000020451205 523673845 /nfs/dbraw/zinc/67/38/45/523673845.db2.gz MENUTKWMQDVBKW-FQEVSTJZSA-N 1 2 489.519 2.361 50 0 JEAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000020451205 523673856 /nfs/dbraw/zinc/67/38/56/523673856.db2.gz MENUTKWMQDVBKW-FQEVSTJZSA-N 1 2 489.519 2.361 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c(OC)c1OC ZINC000020512299 524030826 /nfs/dbraw/zinc/03/08/26/524030826.db2.gz USQVMRXNLQNFIU-UHFFFAOYSA-N 1 2 491.548 2.019 50 0 JEAALO COc1ccc(C[NH+]2CCN(CN3C(=O)C(=O)N(CCc4cccs4)C3=O)CC2)cc1F ZINC000022792746 524031700 /nfs/dbraw/zinc/03/17/00/524031700.db2.gz VIOMRVRYBLBQLF-UHFFFAOYSA-N 1 2 460.531 2.004 50 0 JEAALO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCC[NH+]4CCOCC4)c3C3CC3)n2)c1 ZINC000014996187 524793254 /nfs/dbraw/zinc/79/32/54/524793254.db2.gz ARPVTHFQSCSFKQ-UHFFFAOYSA-N 1 2 478.553 2.286 50 0 JEAALO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000023640080 525069027 /nfs/dbraw/zinc/06/90/27/525069027.db2.gz GCWAOGVKIKGBGF-INIZCTEOSA-N 1 2 451.976 2.360 50 0 JEAALO Cc1cc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2)nc(C(C)C)[nH+]1 ZINC000016103147 525075824 /nfs/dbraw/zinc/07/58/24/525075824.db2.gz KMVXOVAWRSCHGN-UHFFFAOYSA-N 1 2 487.626 2.200 50 0 JEAALO Cc1cc(NC(=O)CN2CC[NH+]([C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)CC2)no1 ZINC000022852321 525140770 /nfs/dbraw/zinc/14/07/70/525140770.db2.gz AEJPDWFIUWTHBY-FQEVSTJZSA-N 1 2 453.587 2.409 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022804112 525547483 /nfs/dbraw/zinc/54/74/83/525547483.db2.gz GWGPQZCAHLSPGX-VMPITWQZSA-N 1 2 498.649 2.285 50 0 JEAALO Cc1ccc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033276240 525873227 /nfs/dbraw/zinc/87/32/27/525873227.db2.gz PUMFSLCYJNYVFF-KRWDZBQOSA-N 1 2 496.593 2.333 50 0 JEAALO COc1cccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1OC ZINC000016620894 525918343 /nfs/dbraw/zinc/91/83/43/525918343.db2.gz JDTZOIAZNNDIHR-SFHVURJKSA-N 1 2 491.610 2.492 50 0 JEAALO COc1cccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1OC ZINC000016620894 525918353 /nfs/dbraw/zinc/91/83/53/525918353.db2.gz JDTZOIAZNNDIHR-SFHVURJKSA-N 1 2 491.610 2.492 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020254994 526306228 /nfs/dbraw/zinc/30/62/28/526306228.db2.gz TVQYTFQMRVDJDW-UHFFFAOYSA-N 1 2 471.579 2.160 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)c1cccc(CSc2nc(Cl)cc(N3CCOCC3)n2)c1 ZINC000016570283 526321322 /nfs/dbraw/zinc/32/13/22/526321322.db2.gz VBEWEVDWVQLKTP-UHFFFAOYSA-N 1 2 478.018 2.321 50 0 JEAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016475569 526468890 /nfs/dbraw/zinc/46/88/90/526468890.db2.gz GUNSBJIZIZDSPZ-HXUWFJFHSA-N 1 2 471.579 2.160 50 0 JEAALO O=C(CCn1cnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000035481815 526683296 /nfs/dbraw/zinc/68/32/96/526683296.db2.gz WKIBJKQYHKWRGS-UHFFFAOYSA-N 1 2 482.610 2.345 50 0 JEAALO O=C1C[N@H+](Cc2cccc3c2OCO3)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014747553 527003678 /nfs/dbraw/zinc/00/36/78/527003678.db2.gz LJICIOYLRYEORO-JOCHJYFZSA-N 1 2 453.539 2.467 50 0 JEAALO O=C1C[N@@H+](Cc2cccc3c2OCO3)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014747553 527003686 /nfs/dbraw/zinc/00/36/86/527003686.db2.gz LJICIOYLRYEORO-JOCHJYFZSA-N 1 2 453.539 2.467 50 0 JEAALO Cn1cc(CN2C[C@@H](OCc3cccnc3)C[N@H+](Cc3cccc4nccnc34)CC2=O)cn1 ZINC000014744012 527207349 /nfs/dbraw/zinc/20/73/49/527207349.db2.gz SLASUOBZGMLLRJ-QFIPXVFZSA-N 1 2 457.538 2.188 50 0 JEAALO Cn1cc(CN2C[C@@H](OCc3cccnc3)C[N@@H+](Cc3cccc4nccnc34)CC2=O)cn1 ZINC000014744012 527207353 /nfs/dbraw/zinc/20/73/53/527207353.db2.gz SLASUOBZGMLLRJ-QFIPXVFZSA-N 1 2 457.538 2.188 50 0 JEAALO O=C(Cn1nc(C(=O)N2CCCC2)c2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033275221 527413759 /nfs/dbraw/zinc/41/37/59/527413759.db2.gz IWKICBZBCYZTQM-UHFFFAOYSA-N 1 2 475.549 2.345 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1 ZINC000016262319 527462434 /nfs/dbraw/zinc/46/24/34/527462434.db2.gz YRROQYIITAYLSS-LJQANCHMSA-N 1 2 457.943 2.408 50 0 JEAALO C[C@@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008826017 554715000 /nfs/dbraw/zinc/71/50/00/554715000.db2.gz JKILFULARWTXMO-CQSZACIVSA-N 1 2 471.564 2.072 50 0 JEAALO COc1ccc(Br)cc1CN(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000008882414 554777392 /nfs/dbraw/zinc/77/73/92/554777392.db2.gz ZZDPSQPDXIYEQT-UHFFFAOYSA-N 1 2 469.405 2.425 50 0 JEAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000008981730 554847036 /nfs/dbraw/zinc/84/70/36/554847036.db2.gz SVWWZTVNNLFLFO-UHFFFAOYSA-N 1 2 453.568 2.013 50 0 JEAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000009217865 554986580 /nfs/dbraw/zinc/98/65/80/554986580.db2.gz KEPZJGQPOYFSEF-RUZDIDTESA-N 1 2 460.538 2.419 50 0 JEAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000009217865 554986582 /nfs/dbraw/zinc/98/65/82/554986582.db2.gz KEPZJGQPOYFSEF-RUZDIDTESA-N 1 2 460.538 2.419 50 0 JEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1OC ZINC000009419519 555186534 /nfs/dbraw/zinc/18/65/34/555186534.db2.gz YMAWWBDMWOAORD-SFTDATJTSA-N 1 2 496.564 2.241 50 0 JEAALO COCCCn1c2nnc(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000009431363 555200062 /nfs/dbraw/zinc/20/00/62/555200062.db2.gz LZWFDQCXYOAUHM-UHFFFAOYSA-N 1 2 495.609 2.209 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1 ZINC000009466901 555243372 /nfs/dbraw/zinc/24/33/72/555243372.db2.gz ALVUSMYTOHERQY-HXUWFJFHSA-N 1 2 458.515 2.100 50 0 JEAALO COc1ccc(NC(=O)C[N@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009491361 555268629 /nfs/dbraw/zinc/26/86/29/555268629.db2.gz QRMYJEJRSMZDHA-UHFFFAOYSA-N 1 2 471.579 2.444 50 0 JEAALO COc1ccc(NC(=O)C[N@@H+]2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009491361 555268631 /nfs/dbraw/zinc/26/86/31/555268631.db2.gz QRMYJEJRSMZDHA-UHFFFAOYSA-N 1 2 471.579 2.444 50 0 JEAALO C[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009672281 555393690 /nfs/dbraw/zinc/39/36/90/555393690.db2.gz WWFHXWCUJRQYQE-HXUWFJFHSA-N 1 2 495.605 2.363 50 0 JEAALO Cc1ccc(NC(=O)C[N@@H+](C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009585038 555394224 /nfs/dbraw/zinc/39/42/24/555394224.db2.gz BWDHFTOXYREFEW-UHFFFAOYSA-N 1 2 497.621 2.331 50 0 JEAALO Cc1ccc(NC(=O)C[N@H+](C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009585038 555394226 /nfs/dbraw/zinc/39/42/26/555394226.db2.gz BWDHFTOXYREFEW-UHFFFAOYSA-N 1 2 497.621 2.331 50 0 JEAALO Cc1cccc(N2CCN(C(=O)C[N@@H+]3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1C ZINC000009745324 555476741 /nfs/dbraw/zinc/47/67/41/555476741.db2.gz QTRVSCWPSBCDLN-UHFFFAOYSA-N 1 2 488.629 2.488 50 0 JEAALO Cc1cccc(N2CCN(C(=O)C[N@H+]3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1C ZINC000009745324 555476745 /nfs/dbraw/zinc/47/67/45/555476745.db2.gz QTRVSCWPSBCDLN-UHFFFAOYSA-N 1 2 488.629 2.488 50 0 JEAALO CC1(C)CC(=O)c2cc(C(=O)N3CC[NH+](CCO)CC3)c(=O)n(-c3ccc(Cl)cc3)c2C1 ZINC000019940080 555558232 /nfs/dbraw/zinc/55/82/32/555558232.db2.gz GPXONAQDNOJZDS-UHFFFAOYSA-N 1 2 457.958 2.396 50 0 JEAALO COc1ccc(OC)c(Nc2nc(N)nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000019944548 555562724 /nfs/dbraw/zinc/56/27/24/555562724.db2.gz JMTNQBKWNPIGLE-UHFFFAOYSA-N 1 2 479.541 2.261 50 0 JEAALO COc1ccc(CNC(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1 ZINC000020107518 555641110 /nfs/dbraw/zinc/64/11/10/555641110.db2.gz NRIREJJVGMEVOB-UHFFFAOYSA-N 1 2 476.668 2.472 50 0 JEAALO Cn1c2nnc(CCCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)n2c2ccsc2c1=O ZINC000020131873 555656488 /nfs/dbraw/zinc/65/64/88/555656488.db2.gz IHNPQWFADSMLGZ-UHFFFAOYSA-N 1 2 466.567 2.436 50 0 JEAALO COc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(=O)n(N2CC[NH+](C)CC2)c2c1CCC2 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C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000023259748 556036708 /nfs/dbraw/zinc/03/67/08/556036708.db2.gz QDMZRRNNZSRNTM-AWEZNQCLSA-N 1 2 452.964 2.077 50 0 JEAALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000023259748 556036710 /nfs/dbraw/zinc/03/67/10/556036710.db2.gz QDMZRRNNZSRNTM-AWEZNQCLSA-N 1 2 452.964 2.077 50 0 JEAALO Cc1csc(SCC(=O)N2CCOc3ccc(C[NH+]4CCN(CCO)CC4)cc3C2)n1 ZINC000023340467 556047634 /nfs/dbraw/zinc/04/76/34/556047634.db2.gz QRJQOYBLLQLFHN-UHFFFAOYSA-N 1 2 462.641 2.075 50 0 JEAALO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NN2CC[NH+](C)CC2)cc1 ZINC000012559930 556051051 /nfs/dbraw/zinc/05/10/51/556051051.db2.gz GNPWQZHYBGOKAU-UHFFFAOYSA-N 1 2 450.568 2.315 50 0 JEAALO Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O ZINC000023409509 556052153 /nfs/dbraw/zinc/05/21/53/556052153.db2.gz AKYUNOMWOSDSMU-UHFFFAOYSA-N 1 2 465.506 2.109 50 0 JEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1 ZINC000023417116 556052451 /nfs/dbraw/zinc/05/24/51/556052451.db2.gz PLEPBSYNRCAKAQ-UHFFFAOYSA-N 1 2 467.408 2.018 50 0 JEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1 ZINC000023417116 556052453 /nfs/dbraw/zinc/05/24/53/556052453.db2.gz PLEPBSYNRCAKAQ-UHFFFAOYSA-N 1 2 467.408 2.018 50 0 JEAALO Cc1cccc(N2CC[NH+](CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C ZINC000015919213 556066474 /nfs/dbraw/zinc/06/64/74/556066474.db2.gz FPYKNVAVBNYUAS-UHFFFAOYSA-N 1 2 472.611 2.085 50 0 JEAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000023865577 556094101 /nfs/dbraw/zinc/09/41/01/556094101.db2.gz NVSRYUDLKLOZIY-HXUWFJFHSA-N 1 2 463.625 2.339 50 0 JEAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1OC ZINC000023990175 556114393 /nfs/dbraw/zinc/11/43/93/556114393.db2.gz RBLAILGXARVUEI-UHFFFAOYSA-N 1 2 472.586 2.301 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)cc1 ZINC000024308976 556128936 /nfs/dbraw/zinc/12/89/36/556128936.db2.gz MQKXGKFJOZSHHK-UHFFFAOYSA-N 1 2 468.373 2.063 50 0 JEAALO COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000024601646 556137971 /nfs/dbraw/zinc/13/79/71/556137971.db2.gz ZGUIRXGBBPLDJN-UHFFFAOYSA-N 1 2 453.605 2.148 50 0 JEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)NC(C)C)c3)CC2)c1 ZINC000024664610 556144742 /nfs/dbraw/zinc/14/47/42/556144742.db2.gz YWWNCUNAHSZVGZ-UHFFFAOYSA-N 1 2 461.584 2.349 50 0 JEAALO CC[C@@H](c1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)[NH+](C)C ZINC000024762679 556152102 /nfs/dbraw/zinc/15/21/02/556152102.db2.gz AFBKBOWXKNANFW-ROUUACIJSA-N 1 2 465.645 2.077 50 0 JEAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000012973805 556165527 /nfs/dbraw/zinc/16/55/27/556165527.db2.gz MDXMEDWRYCJFPS-UHFFFAOYSA-N 1 2 485.585 2.035 50 0 JEAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000012973805 556165528 /nfs/dbraw/zinc/16/55/28/556165528.db2.gz MDXMEDWRYCJFPS-UHFFFAOYSA-N 1 2 485.585 2.035 50 0 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CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991912 569744685 /nfs/dbraw/zinc/74/46/85/569744685.db2.gz QXAKXJAKKUCMMO-JOCHJYFZSA-N 1 2 472.586 2.399 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991912 569744686 /nfs/dbraw/zinc/74/46/86/569744686.db2.gz QXAKXJAKKUCMMO-JOCHJYFZSA-N 1 2 472.586 2.399 50 0 JEAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)COCc1nc2ccccc2s1 ZINC000036385380 569774037 /nfs/dbraw/zinc/77/40/37/569774037.db2.gz GXAPEHJSFKBXLY-UHFFFAOYSA-N 1 2 490.607 2.396 50 0 JEAALO CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c2)on1 ZINC000037008912 569781207 /nfs/dbraw/zinc/78/12/07/569781207.db2.gz BHJFUVJPMPGMLH-UHFFFAOYSA-N 1 2 472.523 2.433 50 0 JEAALO O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[NH+]1CCN(c2ncccn2)CC1 ZINC000101373874 569795075 /nfs/dbraw/zinc/79/50/75/569795075.db2.gz DCPCCRVNPPSVNI-UHFFFAOYSA-N 1 2 496.999 2.433 50 0 JEAALO COc1ccc2[nH]c3c([nH]c(=S)n(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c3=O)c2c1 ZINC000101497674 569800911 /nfs/dbraw/zinc/80/09/11/569800911.db2.gz BAZNKNBVBUDFQT-UHFFFAOYSA-N 1 2 450.524 2.293 50 0 JEAALO O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCn2cc[nH+]c2)c1 ZINC000040043262 569814759 /nfs/dbraw/zinc/81/47/59/569814759.db2.gz QVVWJWYPXWSAMJ-SFHVURJKSA-N 1 2 454.556 2.126 50 0 JEAALO O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCn2cc[nH+]c2)c1 ZINC000040043260 569814775 /nfs/dbraw/zinc/81/47/75/569814775.db2.gz QVVWJWYPXWSAMJ-GOSISDBHSA-N 1 2 454.556 2.126 50 0 JEAALO O=C(CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(N2CCCC[C@@H]2CCO)[nH+]c1 ZINC000040150257 569819531 /nfs/dbraw/zinc/81/95/31/569819531.db2.gz GMSLNPCUUUIYEC-LJQANCHMSA-N 1 2 481.018 2.461 50 0 JEAALO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1ccsc1 ZINC000102746981 569820229 /nfs/dbraw/zinc/82/02/29/569820229.db2.gz TYNBEDNEPCPJPM-IBGZPJMESA-N 1 2 462.597 2.335 50 0 JEAALO COc1c2c(c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040309618 569823648 /nfs/dbraw/zinc/82/36/48/569823648.db2.gz FHLYMVHNUIRYIE-UHFFFAOYSA-N 1 2 463.531 2.062 50 0 biogenic JEAALO COc1c2c(c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040309618 569823649 /nfs/dbraw/zinc/82/36/49/569823649.db2.gz FHLYMVHNUIRYIE-UHFFFAOYSA-N 1 2 463.531 2.062 50 0 biogenic JEAALO O=c1cc(C[NH+]2CCN(c3ncnc4c3cnn4-c3ccc(F)cc3)CC2)nc2sccn21 ZINC000048374395 569846093 /nfs/dbraw/zinc/84/60/93/569846093.db2.gz JZVKRIIFHACZJH-UHFFFAOYSA-N 1 2 462.514 2.346 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(-n3cc(-c4cnn(Cc5ccccc5)c4)cn3)nc2)CC1 ZINC000049597264 569849543 /nfs/dbraw/zinc/84/95/43/569849543.db2.gz SLYCQYXTZDFZDY-UHFFFAOYSA-N 1 2 463.567 2.115 50 0 JEAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COC(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000105038775 569851409 /nfs/dbraw/zinc/85/14/09/569851409.db2.gz MPDXQHXHTCDTBT-VQTJNVASSA-N 1 2 462.509 2.281 50 0 JEAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COC(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000105038775 569851410 /nfs/dbraw/zinc/85/14/10/569851410.db2.gz MPDXQHXHTCDTBT-VQTJNVASSA-N 1 2 462.509 2.281 50 0 JEAALO CC(C)CN(C[C@H]1C[N@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000169678827 569869332 /nfs/dbraw/zinc/86/93/32/569869332.db2.gz LLFXRJVWMJXGTP-ZJSXRUAMSA-N 1 2 460.571 2.422 50 0 JEAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000169678827 569869333 /nfs/dbraw/zinc/86/93/33/569869333.db2.gz LLFXRJVWMJXGTP-ZJSXRUAMSA-N 1 2 460.571 2.422 50 0 JEAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000169680447 569870421 /nfs/dbraw/zinc/87/04/21/569870421.db2.gz DWCGJVLEQLRQRE-NHCUHLMSSA-N 1 2 482.618 2.297 50 0 JEAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000169680447 569870420 /nfs/dbraw/zinc/87/04/20/569870420.db2.gz DWCGJVLEQLRQRE-NHCUHLMSSA-N 1 2 482.618 2.297 50 0 JEAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@H+](C[C@@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000169680446 569870509 /nfs/dbraw/zinc/87/05/09/569870509.db2.gz DWCGJVLEQLRQRE-RTWAWAEBSA-N 1 2 482.618 2.297 50 0 JEAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@@H+](C[C@@H](O)COC(C)C)CCO2)cc(OC)c1OC ZINC000169680446 569870510 /nfs/dbraw/zinc/87/05/10/569870510.db2.gz DWCGJVLEQLRQRE-RTWAWAEBSA-N 1 2 482.618 2.297 50 0 JEAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444017 570080669 /nfs/dbraw/zinc/08/06/69/570080669.db2.gz QVMOZOVNDKPIEB-DFBJGRDBSA-N 1 2 464.522 2.483 50 0 JEAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252444017 570080671 /nfs/dbraw/zinc/08/06/71/570080671.db2.gz QVMOZOVNDKPIEB-DFBJGRDBSA-N 1 2 464.522 2.483 50 0 JEAALO O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N1CCN(c2ccccc2F)CC1 ZINC000299760478 570174547 /nfs/dbraw/zinc/17/45/47/570174547.db2.gz SZTAVINDOFPJPN-HHHXNRCGSA-N 1 2 489.551 2.458 50 0 JEAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCCc4ccccc43)c2)CC1 ZINC000408525151 570185703 /nfs/dbraw/zinc/18/57/03/570185703.db2.gz NMGVOVMTKIPGGF-NRFANRHFSA-N 1 2 457.596 2.357 50 0 JEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC(C)(C)c3ccccc3)c2)CC1 ZINC000408525051 570185726 /nfs/dbraw/zinc/18/57/26/570185726.db2.gz IUPCPSWDAUDMHS-OAQYLSRUSA-N 1 2 459.612 2.429 50 0 JEAALO O=C([C@H](NS(=O)(=O)c1cccc2nsnc21)c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003960542 194367810 /nfs/dbraw/zinc/36/78/10/194367810.db2.gz LAWBJHHXBZYRKU-OAQYLSRUSA-N 1 2 494.602 2.455 50 0 JEAALO COc1cc(C)c(CN2CCN(C(=O)C[NH+]3CCN(c4ccccc4)CC3)CC2)cc1OC ZINC000012606765 195051839 /nfs/dbraw/zinc/05/18/39/195051839.db2.gz TUYKLZFXJVBDCR-UHFFFAOYSA-N 1 2 452.599 2.479 50 0 JEAALO CCn1c(=O)c(C(=O)C[N@H+](CC)C[C@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000012901016 195177305 /nfs/dbraw/zinc/17/73/05/195177305.db2.gz UELLSUBSOJPORN-IBGZPJMESA-N 1 2 478.549 2.005 50 0 JEAALO CCn1c(=O)c(C(=O)C[N@@H+](CC)C[C@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000012901016 195177306 /nfs/dbraw/zinc/17/73/06/195177306.db2.gz UELLSUBSOJPORN-IBGZPJMESA-N 1 2 478.549 2.005 50 0 JEAALO Cc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)NCCC[NH+]3CCOCC3)c(O)c2c1 ZINC000020726913 195208216 /nfs/dbraw/zinc/20/82/16/195208216.db2.gz ZLFQXHQWUHTNIM-UHFFFAOYSA-N 1 2 484.578 2.089 50 0 JEAALO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)C2CCN(C(C)=O)CC2)cc1OC ZINC000020730256 195209653 /nfs/dbraw/zinc/20/96/53/195209653.db2.gz NUCDLRFYJGLUDQ-UHFFFAOYSA-N 1 2 450.605 2.046 50 0 JEAALO Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c(C)c1 ZINC000020765735 195221059 /nfs/dbraw/zinc/22/10/59/195221059.db2.gz KHMLBZOCEYPWKU-UHFFFAOYSA-N 1 2 451.633 2.145 50 0 JEAALO COCCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3cccs3)CC2)(c2cccc(OC)c2)C1=O ZINC000020912342 195246352 /nfs/dbraw/zinc/24/63/52/195246352.db2.gz JDYHFUHPXJCEEU-RUZDIDTESA-N 1 2 485.606 2.134 50 0 JEAALO O=C1CCCc2cc(S(=O)(=O)NCC[N@H+](CCN3CCOCC3)Cc3cccs3)ccc2N1 ZINC000020981454 195258756 /nfs/dbraw/zinc/25/87/56/195258756.db2.gz PBTNBYHSFIYCIT-UHFFFAOYSA-N 1 2 492.667 2.136 50 0 JEAALO O=C1CCCc2cc(S(=O)(=O)NCC[N@@H+](CCN3CCOCC3)Cc3cccs3)ccc2N1 ZINC000020981454 195258760 /nfs/dbraw/zinc/25/87/60/195258760.db2.gz PBTNBYHSFIYCIT-UHFFFAOYSA-N 1 2 492.667 2.136 50 0 JEAALO O=C1CCCc2cc(S(=O)(=O)NCCN(CC[NH+]3CCOCC3)Cc3cccs3)ccc2N1 ZINC000020981454 195258762 /nfs/dbraw/zinc/25/87/62/195258762.db2.gz PBTNBYHSFIYCIT-UHFFFAOYSA-N 1 2 492.667 2.136 50 0 JEAALO O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCC[NH+]1CCOCC1 ZINC000020937399 195253624 /nfs/dbraw/zinc/25/36/24/195253624.db2.gz HEUORQJEFHGXJD-UHFFFAOYSA-N 1 2 462.616 2.045 50 0 JEAALO O=C(COc1ccccc1)NCc1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020992063 195262510 /nfs/dbraw/zinc/26/25/10/195262510.db2.gz MTKMYHLTZVRRQK-UHFFFAOYSA-N 1 2 469.929 2.414 50 0 JEAALO O=C(COc1ccccc1)NCc1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020992063 195262511 /nfs/dbraw/zinc/26/25/11/195262511.db2.gz MTKMYHLTZVRRQK-UHFFFAOYSA-N 1 2 469.929 2.414 50 0 JEAALO COc1cc(C[N@@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc(OC)c1OC ZINC000021039983 195270757 /nfs/dbraw/zinc/27/07/57/195270757.db2.gz KWLDSUMKXHXSHP-UHFFFAOYSA-N 1 2 477.569 2.177 50 0 JEAALO COc1cc(C[N@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc(OC)c1OC ZINC000021039983 195270758 /nfs/dbraw/zinc/27/07/58/195270758.db2.gz KWLDSUMKXHXSHP-UHFFFAOYSA-N 1 2 477.569 2.177 50 0 JEAALO CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)N3CC[NH+](CC)CC3)o2)c1 ZINC000021128201 195280661 /nfs/dbraw/zinc/28/06/61/195280661.db2.gz HWZYAVZSZUWUMB-INIZCTEOSA-N 1 2 481.644 2.412 50 0 JEAALO Cn1ccc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)ccc21 ZINC000021156322 195284881 /nfs/dbraw/zinc/28/48/81/195284881.db2.gz ZEHYMIXQIOINRO-UHFFFAOYSA-N 1 2 467.595 2.323 50 0 JEAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057478303 195343609 /nfs/dbraw/zinc/34/36/09/195343609.db2.gz MHMAXPXWIIRQTG-JOCHJYFZSA-N 1 2 454.502 2.438 50 0 JEAALO CCn1c(=O)c(C(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000021540445 195313674 /nfs/dbraw/zinc/31/36/74/195313674.db2.gz ONNGDZIYTNRRMF-NTEUORMPSA-N 1 2 487.604 2.174 50 0 JEAALO NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3noc(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000021724398 195320521 /nfs/dbraw/zinc/32/05/21/195320521.db2.gz KLTOUMLQQPPWFA-UHFFFAOYSA-N 1 2 459.503 2.374 50 0 JEAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H]3CN(C(=O)c4ccc(OC)c(OC)c4)CCO3)CC2)cc1 ZINC000096281253 130027114 /nfs/dbraw/zinc/02/71/14/130027114.db2.gz OSPMTCLTMALKGW-JOCHJYFZSA-N 1 2 483.565 2.011 50 0 JEAALO CC(C)COC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156001 519755647 /nfs/dbraw/zinc/75/56/47/519755647.db2.gz WHHCBMRDDOENMO-SFHVURJKSA-N 1 2 478.659 2.031 50 0 JEAALO CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)cc1 ZINC000033301974 519838977 /nfs/dbraw/zinc/83/89/77/519838977.db2.gz RVJVPSGXEPKULZ-UHFFFAOYSA-N 1 2 486.642 2.325 50 0 JEAALO CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033034199 519898688 /nfs/dbraw/zinc/89/86/88/519898688.db2.gz LETMXYZDEZJBDO-UHFFFAOYSA-N 1 2 462.572 2.054 50 0 JEAALO CC(C)n1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000016839188 519983532 /nfs/dbraw/zinc/98/35/32/519983532.db2.gz AVSZYTYSXRRAHO-UHFFFAOYSA-N 1 2 476.581 2.100 50 0 JEAALO CCOC(=O)N1CC[NH+]([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000022697597 520960350 /nfs/dbraw/zinc/96/03/50/520960350.db2.gz LQEQXZDIEXGWRN-JOCHJYFZSA-N 1 2 459.543 2.381 50 0 JEAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1CN1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022780477 521372408 /nfs/dbraw/zinc/37/24/08/521372408.db2.gz YIZISISRTWBLNM-UHFFFAOYSA-N 1 2 490.674 2.004 50 0 JEAALO CCc1cccc(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037511748 521774554 /nfs/dbraw/zinc/77/45/54/521774554.db2.gz JFAKXHLPQIAIQG-LJQANCHMSA-N 1 2 495.576 2.073 50 0 JEAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4c(C)cc(C)cc4C)c1O)[N@H+](C)CC3)OCO2 ZINC000020412603 521887698 /nfs/dbraw/zinc/88/76/98/521887698.db2.gz DFMWUVYQRFRFQM-HXUWFJFHSA-N 1 2 465.506 2.471 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4c(C)cc(C)cc4C)c1O)[N@@H+](C)CC3)OCO2 ZINC000020412603 521887717 /nfs/dbraw/zinc/88/77/17/521887717.db2.gz DFMWUVYQRFRFQM-HXUWFJFHSA-N 1 2 465.506 2.471 50 0 biogenic JEAALO COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000020461451 523319842 /nfs/dbraw/zinc/31/98/42/523319842.db2.gz WYYKVZXKGDBZKT-UHFFFAOYSA-N 1 2 486.619 2.395 50 0 JEAALO COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000020461451 523319857 /nfs/dbraw/zinc/31/98/57/523319857.db2.gz WYYKVZXKGDBZKT-UHFFFAOYSA-N 1 2 486.619 2.395 50 0 JEAALO CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000014068565 523520808 /nfs/dbraw/zinc/52/08/08/523520808.db2.gz RDRUEYKANAEZEY-UHFFFAOYSA-N 1 2 467.595 2.140 50 0 JEAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000023881720 523647939 /nfs/dbraw/zinc/64/79/39/523647939.db2.gz PXQSGDHGNYTDKE-UHFFFAOYSA-N 1 2 487.578 2.166 50 0 JEAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000014674885 523649579 /nfs/dbraw/zinc/64/95/79/523649579.db2.gz ADWQHXKQKZJCMQ-UHFFFAOYSA-N 1 2 494.573 2.412 50 0 JEAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)N3CCOCC3)c2)[nH+]1 ZINC000036038538 523795618 /nfs/dbraw/zinc/79/56/18/523795618.db2.gz DLFIFDRZWKQIOU-UHFFFAOYSA-N 1 2 469.611 2.472 50 0 JEAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022794005 523838368 /nfs/dbraw/zinc/83/83/68/523838368.db2.gz JIUUMWMNUCONGF-VWLOTQADSA-N 1 2 466.582 2.160 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4c(F)cccc4Cl)CC3)nc2)CC1 ZINC000018898929 523914461 /nfs/dbraw/zinc/91/44/61/523914461.db2.gz IYZGWQGIZYTCAL-UHFFFAOYSA-N 1 2 467.998 2.132 50 0 JEAALO CC[C@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033033970 523998270 /nfs/dbraw/zinc/99/82/70/523998270.db2.gz SLZYCTHJQZZQSF-INIZCTEOSA-N 1 2 476.599 2.443 50 0 JEAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H](CSCc4ccccc4)NC(=O)[C@H]3C2)cn1 ZINC000014744977 524304698 /nfs/dbraw/zinc/30/46/98/524304698.db2.gz DHDQRDUCNOQITC-JTHBVZDNSA-N 1 2 491.617 2.326 50 0 JEAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H](CSCc4ccccc4)NC(=O)[C@H]3C2)cn1 ZINC000014744977 524304706 /nfs/dbraw/zinc/30/47/06/524304706.db2.gz DHDQRDUCNOQITC-JTHBVZDNSA-N 1 2 491.617 2.326 50 0 JEAALO COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CC[NH2+]CC2)c1 ZINC000033034319 524879472 /nfs/dbraw/zinc/87/94/72/524879472.db2.gz UUIQBBYRUMHNAS-UHFFFAOYSA-N 1 2 476.599 2.300 50 0 JEAALO Cc1ccc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033276239 525875351 /nfs/dbraw/zinc/87/53/51/525875351.db2.gz PUMFSLCYJNYVFF-QGZVFWFLSA-N 1 2 496.593 2.333 50 0 JEAALO COc1cccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1OC ZINC000016620896 525917129 /nfs/dbraw/zinc/91/71/29/525917129.db2.gz JDTZOIAZNNDIHR-GOSISDBHSA-N 1 2 491.610 2.492 50 0 JEAALO COc1cccc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1OC ZINC000016620896 525917132 /nfs/dbraw/zinc/91/71/32/525917132.db2.gz JDTZOIAZNNDIHR-GOSISDBHSA-N 1 2 491.610 2.492 50 0 JEAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1 ZINC000036055765 525953805 /nfs/dbraw/zinc/95/38/05/525953805.db2.gz QKLYJKZORKQDMC-YTFSRNRJSA-N 1 2 471.598 2.467 50 0 JEAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@H+](Cc2cn(C)nc2C)C3)c1 ZINC000014733858 526111734 /nfs/dbraw/zinc/11/17/34/526111734.db2.gz LGFSPGYXTSUHIS-NRFANRHFSA-N 1 2 478.597 2.137 50 0 JEAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@@H+](Cc2cn(C)nc2C)C3)c1 ZINC000014733858 526111745 /nfs/dbraw/zinc/11/17/45/526111745.db2.gz LGFSPGYXTSUHIS-NRFANRHFSA-N 1 2 478.597 2.137 50 0 JEAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2nc(=O)c3scc(-c4ccccc4F)c3[nH]2)CC1 ZINC000049421101 526317082 /nfs/dbraw/zinc/31/70/82/526317082.db2.gz SYSGDGRAQKPLCR-UHFFFAOYSA-N 1 2 485.585 2.456 50 0 JEAALO Cc1csc([C@@](O)(CC(=O)N2CC[NH+](CC(=O)N3CCCC[C@@H]3C)CC2)C(F)(F)F)n1 ZINC000048333492 526425174 /nfs/dbraw/zinc/42/51/74/526425174.db2.gz WZLGPTIXALOFAD-KXBFYZLASA-N 1 2 462.538 2.137 50 0 JEAALO O=C([C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)N1CCC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000013726494 526497218 /nfs/dbraw/zinc/49/72/18/526497218.db2.gz NTONNWMYHAQULW-RKVCDUFXSA-N 1 2 491.617 2.239 50 0 JEAALO O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000036589894 526574646 /nfs/dbraw/zinc/57/46/46/526574646.db2.gz JRJJFWWECUNWHP-LJQANCHMSA-N 1 2 450.495 2.240 50 0 JEAALO O=C(C[NH+]1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000022796749 526772673 /nfs/dbraw/zinc/77/26/73/526772673.db2.gz MNHFTXZRKBMYOI-UHFFFAOYSA-N 1 2 489.620 2.460 50 0 JEAALO O=C(CN1CC[NH+](Cc2cc(=O)n3cc(Br)ccc3n2)CC1)Nc1cccc(F)c1 ZINC000022792520 526773535 /nfs/dbraw/zinc/77/35/35/526773535.db2.gz QWXUHVCNKJWCHQ-UHFFFAOYSA-N 1 2 474.334 2.352 50 0 JEAALO O=C(C[NH+]1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)NC[C@@H]1CCCO1 ZINC000022807778 526777783 /nfs/dbraw/zinc/77/77/83/526777783.db2.gz YCROQSBUGMCSDP-HNNXBMFYSA-N 1 2 473.624 2.126 50 0 JEAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000016471647 526994013 /nfs/dbraw/zinc/99/40/13/526994013.db2.gz JDUCZAGMRUUGID-IFMALSPDSA-N 1 2 482.606 2.037 50 0 JEAALO Cn1c2ccccc2nc(N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1=O ZINC000022592301 527114180 /nfs/dbraw/zinc/11/41/80/527114180.db2.gz DXBTYFKAQLZMSB-FQEVSTJZSA-N 1 2 489.576 2.223 50 0 JEAALO Cn1c2ccccc2nc(N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1=O ZINC000022592295 527114191 /nfs/dbraw/zinc/11/41/91/527114191.db2.gz DXBTYFKAQLZMSB-HXUWFJFHSA-N 1 2 489.576 2.223 50 0 JEAALO Cn1cc(CN2C[C@H](OCc3cccnc3)C[N@H+](Cc3cccc4nccnc34)CC2=O)cn1 ZINC000014744013 527208742 /nfs/dbraw/zinc/20/87/42/527208742.db2.gz SLASUOBZGMLLRJ-JOCHJYFZSA-N 1 2 457.538 2.188 50 0 JEAALO Cn1cc(CN2C[C@H](OCc3cccnc3)C[N@@H+](Cc3cccc4nccnc34)CC2=O)cn1 ZINC000014744013 527208743 /nfs/dbraw/zinc/20/87/43/527208743.db2.gz SLASUOBZGMLLRJ-JOCHJYFZSA-N 1 2 457.538 2.188 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1cccc(F)c1 ZINC000022469747 527453132 /nfs/dbraw/zinc/45/31/32/527453132.db2.gz MOIZXQZTODGPEI-NRFANRHFSA-N 1 2 455.515 2.359 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 ZINC000012525059 527463483 /nfs/dbraw/zinc/46/34/83/527463483.db2.gz NERHLFYPZGXQSS-HSZRJFAPSA-N 1 2 496.589 2.498 50 0 JEAALO Cc1nn(C)cc1C[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)CC1 ZINC000022710205 527692486 /nfs/dbraw/zinc/69/24/86/527692486.db2.gz WYUHGHRZOWSDEM-UHFFFAOYSA-N 1 2 474.414 2.244 50 0 JEAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000008747983 554650959 /nfs/dbraw/zinc/65/09/59/554650959.db2.gz FUOIBAROITXDFT-OAQYLSRUSA-N 1 2 481.622 2.285 50 0 JEAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000008747983 554650962 /nfs/dbraw/zinc/65/09/62/554650962.db2.gz FUOIBAROITXDFT-OAQYLSRUSA-N 1 2 481.622 2.285 50 0 JEAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000008747981 554650978 /nfs/dbraw/zinc/65/09/78/554650978.db2.gz FUOIBAROITXDFT-NRFANRHFSA-N 1 2 481.622 2.285 50 0 JEAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000008747981 554650980 /nfs/dbraw/zinc/65/09/80/554650980.db2.gz FUOIBAROITXDFT-NRFANRHFSA-N 1 2 481.622 2.285 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008924186 554821418 /nfs/dbraw/zinc/82/14/18/554821418.db2.gz WRGPPFOMGYEMAG-KOSHJBKYSA-N 1 2 450.495 2.093 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008924186 554821419 /nfs/dbraw/zinc/82/14/19/554821419.db2.gz WRGPPFOMGYEMAG-KOSHJBKYSA-N 1 2 450.495 2.093 50 0 JEAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000009348171 555114437 /nfs/dbraw/zinc/11/44/37/555114437.db2.gz AZPKMAINDPQSJY-UHFFFAOYSA-N 1 2 459.568 2.485 50 0 JEAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000009348171 555114440 /nfs/dbraw/zinc/11/44/40/555114440.db2.gz AZPKMAINDPQSJY-UHFFFAOYSA-N 1 2 459.568 2.485 50 0 JEAALO CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCn1cc[nH+]c1 ZINC000009410904 555177785 /nfs/dbraw/zinc/17/77/85/555177785.db2.gz XPEGJMXYTPLXAJ-AOMKIAJQSA-N 1 2 481.553 2.298 50 0 JEAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000009477519 555258408 /nfs/dbraw/zinc/25/84/08/555258408.db2.gz BBOLQYQGKKZIDC-UHFFFAOYSA-N 1 2 451.483 2.086 50 0 JEAALO COc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 ZINC000009491506 555269158 /nfs/dbraw/zinc/26/91/58/555269158.db2.gz CRSGPNMGLMHOBQ-QGZVFWFLSA-N 1 2 477.583 2.184 50 0 JEAALO COc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 ZINC000009491506 555269162 /nfs/dbraw/zinc/26/91/62/555269162.db2.gz CRSGPNMGLMHOBQ-QGZVFWFLSA-N 1 2 477.583 2.184 50 0 JEAALO CCN(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009662369 555368161 /nfs/dbraw/zinc/36/81/61/555368161.db2.gz BDVHGBNJSVTJMV-RHSMWYFYSA-N 1 2 469.608 2.157 50 0 JEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009586992 555398140 /nfs/dbraw/zinc/39/81/40/555398140.db2.gz JZEJFJLDQAHZCN-HXUWFJFHSA-N 1 2 497.621 2.411 50 0 JEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009586992 555398144 /nfs/dbraw/zinc/39/81/44/555398144.db2.gz JZEJFJLDQAHZCN-HXUWFJFHSA-N 1 2 497.621 2.411 50 0 JEAALO O=C1CCCN1c1ccc(CN2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000019848970 555510858 /nfs/dbraw/zinc/51/08/58/555510858.db2.gz DEXPSLKLBGYAIY-QFIPXVFZSA-N 1 2 450.514 2.402 50 0 JEAALO CCOc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(C)cc2)cc1 ZINC000019943700 555562005 /nfs/dbraw/zinc/56/20/05/555562005.db2.gz RJJCJAMNNMJWRH-UHFFFAOYSA-N 1 2 461.584 2.037 50 0 JEAALO O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000010036039 555603152 /nfs/dbraw/zinc/60/31/52/555603152.db2.gz MPKJXRUAUUCFGP-UHFFFAOYSA-N 1 2 483.573 2.079 50 0 JEAALO Cn1c2nc3n(cc(-c4ccccc4)n3-c3ccc([NH+](C)C)cc3)c2c(=O)n(CCCO)c1=O ZINC000013732727 555604412 /nfs/dbraw/zinc/60/44/12/555604412.db2.gz MKHPNHKCQVHFRG-UHFFFAOYSA-N 1 2 458.522 2.254 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000014019637 555672403 /nfs/dbraw/zinc/67/24/03/555672403.db2.gz JFJXEEZVBZVURE-CLOONOSVSA-N 1 2 464.522 2.483 50 0 JEAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000014019637 555672406 /nfs/dbraw/zinc/67/24/06/555672406.db2.gz JFJXEEZVBZVURE-CLOONOSVSA-N 1 2 464.522 2.483 50 0 JEAALO O=C(NCc1cn2ccccc2[nH+]1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 ZINC000014083751 555682973 /nfs/dbraw/zinc/68/29/73/555682973.db2.gz XYMCBWCHOKRBQV-UHFFFAOYSA-N 1 2 483.594 2.276 50 0 JEAALO C[C@@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000014086530 555684474 /nfs/dbraw/zinc/68/44/74/555684474.db2.gz RRFKCVWRGREDBT-BWKNWUBXSA-N 1 2 450.583 2.023 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@@H+](Cc1c(F)cccc1Cl)CC2 ZINC000020208659 555701051 /nfs/dbraw/zinc/70/10/51/555701051.db2.gz ASFZRKYKBCJELD-UHFFFAOYSA-N 1 2 475.908 2.329 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@H+](Cc1c(F)cccc1Cl)CC2 ZINC000020208659 555701052 /nfs/dbraw/zinc/70/10/52/555701052.db2.gz ASFZRKYKBCJELD-UHFFFAOYSA-N 1 2 475.908 2.329 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@@H+](Cc1ccccc1OC(F)F)CC2 ZINC000020210285 555703082 /nfs/dbraw/zinc/70/30/82/555703082.db2.gz YLBBHDRLZZPQSA-UHFFFAOYSA-N 1 2 489.479 2.138 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@H+](Cc1ccccc1OC(F)F)CC2 ZINC000020210285 555703086 /nfs/dbraw/zinc/70/30/86/555703086.db2.gz YLBBHDRLZZPQSA-UHFFFAOYSA-N 1 2 489.479 2.138 50 0 JEAALO CN(CCS(=O)(=O)N[C@H](c1[nH+]ccn1C)c1cccc(F)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000010519181 555722832 /nfs/dbraw/zinc/72/28/32/555722832.db2.gz CKLFOBIWDZEEJS-IBGZPJMESA-N 1 2 484.550 2.028 50 0 JEAALO COC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 ZINC000014253756 555755574 /nfs/dbraw/zinc/75/55/74/555755574.db2.gz KHDKUHXOLIENLY-NRFANRHFSA-N 1 2 476.595 2.343 50 0 JEAALO C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1 ZINC000011129900 555762221 /nfs/dbraw/zinc/76/22/21/555762221.db2.gz ZGZQEBZQRKRTOP-SFHVURJKSA-N 1 2 458.584 2.411 50 0 JEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000011665935 555795639 /nfs/dbraw/zinc/79/56/39/555795639.db2.gz FMPLHKRECXRFKK-UHFFFAOYSA-N 1 2 487.612 2.276 50 0 JEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)c1cc2ccccc2o1 ZINC000011666045 555795919 /nfs/dbraw/zinc/79/59/19/555795919.db2.gz IIGDLLDDIXIHIJ-UHFFFAOYSA-N 1 2 469.509 2.119 50 0 JEAALO O=C(Cn1cnc2ccccc21)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1 ZINC000011666070 555796054 /nfs/dbraw/zinc/79/60/54/555796054.db2.gz MIVJKRGZPFDNDF-UHFFFAOYSA-N 1 2 499.554 2.458 50 0 JEAALO O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000011784854 555816543 /nfs/dbraw/zinc/81/65/43/555816543.db2.gz ZDOUERDCNLMRLT-OAQYLSRUSA-N 1 2 476.585 2.245 50 0 JEAALO CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)Cn2cc[nH+]c2)CC1=O ZINC000014534936 555823695 /nfs/dbraw/zinc/82/36/95/555823695.db2.gz LQJSWBDIKOQDCD-GOSISDBHSA-N 1 2 454.449 2.446 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3ccccn3)C2)nn1 ZINC000011791082 555827202 /nfs/dbraw/zinc/82/72/02/555827202.db2.gz ZJLSLFNBDXSWLF-FPOVZHCZSA-N 1 2 468.945 2.288 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3ccccn3)C2)nn1 ZINC000011791082 555827203 /nfs/dbraw/zinc/82/72/03/555827203.db2.gz ZJLSLFNBDXSWLF-FPOVZHCZSA-N 1 2 468.945 2.288 50 0 JEAALO C[C@@]1(C2CCN(C(=O)Cc3cccc4ccccc43)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020775868 555847775 /nfs/dbraw/zinc/84/77/75/555847775.db2.gz WLKYQERFYKCJGB-MHZLTWQESA-N 1 2 478.593 2.264 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@H+](Cc3ccc(F)cc3)C2)nn1 ZINC000015071619 555871021 /nfs/dbraw/zinc/87/10/21/555871021.db2.gz VTGKWARCMYRIES-UGKGYDQZSA-N 1 2 467.501 2.344 50 0 JEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@@H+](Cc3ccc(F)cc3)C2)nn1 ZINC000015071619 555871027 /nfs/dbraw/zinc/87/10/27/555871027.db2.gz VTGKWARCMYRIES-UGKGYDQZSA-N 1 2 467.501 2.344 50 0 JEAALO O=C(NCc1nnc2ccccn21)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000022192322 555883421 /nfs/dbraw/zinc/88/34/21/555883421.db2.gz CTAGLIOJCFCHQP-UHFFFAOYSA-N 1 2 490.589 2.166 50 0 JEAALO CCN(CC)C(=O)c1ccccc1-n1nnnc1[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000015415083 555906914 /nfs/dbraw/zinc/90/69/14/555906914.db2.gz VEVHUSBNABIZQP-FQEVSTJZSA-N 1 2 464.526 2.459 50 0 biogenic JEAALO CCN(CC)C(=O)c1ccccc1-n1nnnc1[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000015415083 555906917 /nfs/dbraw/zinc/90/69/17/555906917.db2.gz VEVHUSBNABIZQP-FQEVSTJZSA-N 1 2 464.526 2.459 50 0 biogenic JEAALO CCCCn1c2nc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000015518575 555912742 /nfs/dbraw/zinc/91/27/42/555912742.db2.gz WSFFSLMVIPCQMP-UHFFFAOYSA-N 1 2 481.601 2.019 50 0 JEAALO O=C(COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000022357390 555924535 /nfs/dbraw/zinc/92/45/35/555924535.db2.gz HUSZFMSPJODGON-UHFFFAOYSA-N 1 2 455.555 2.470 50 0 JEAALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000022358412 555925112 /nfs/dbraw/zinc/92/51/12/555925112.db2.gz DFHNBFDTAWVPMD-MJGOQNOKSA-N 1 2 488.635 2.099 50 0 JEAALO COc1ccc(-c2nnc(SCC(=O)N3CC[NH+](CCO)CC3)n2-c2ccccc2)cc1OC ZINC000015671155 555927746 /nfs/dbraw/zinc/92/77/46/555927746.db2.gz RLQWGJBXPRIMGH-UHFFFAOYSA-N 1 2 483.594 2.180 50 0 JEAALO COc1cccc(N2C[C@H](NC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)c1 ZINC000022664464 555941466 /nfs/dbraw/zinc/94/14/66/555941466.db2.gz LMKRUFIRSIGJJW-GOSISDBHSA-N 1 2 452.511 2.057 50 0 JEAALO CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000022849455 555956815 /nfs/dbraw/zinc/95/68/15/555956815.db2.gz AASQJKKJIVBMNF-JOCHJYFZSA-N 1 2 485.673 2.499 50 0 JEAALO CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851487 555957916 /nfs/dbraw/zinc/95/79/16/555957916.db2.gz AYKRHNKRZJDSMW-FQEVSTJZSA-N 1 2 456.518 2.059 50 0 JEAALO CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851489 555957921 /nfs/dbraw/zinc/95/79/21/555957921.db2.gz UYZACCIRAYUMDI-OAQYLSRUSA-N 1 2 470.545 2.306 50 0 JEAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 ZINC000022920056 555973664 /nfs/dbraw/zinc/97/36/64/555973664.db2.gz LJWIZEAFRARHNE-UHFFFAOYSA-N 1 2 497.665 2.032 50 0 JEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)N1CC[NH+](Cc3ccccc3)CC1)c2=O ZINC000012415792 555977180 /nfs/dbraw/zinc/97/71/80/555977180.db2.gz YCGVVVZPGBGXRC-UHFFFAOYSA-N 1 2 452.536 2.190 50 0 JEAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 ZINC000022932629 555985242 /nfs/dbraw/zinc/98/52/42/555985242.db2.gz CPTMXVGAMOXZKK-UHFFFAOYSA-N 1 2 472.611 2.236 50 0 JEAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(I)c3)CC2)C1 ZINC000022932842 555985677 /nfs/dbraw/zinc/98/56/77/555985677.db2.gz WNWNLPCXJFVYDI-CALCHBBNSA-N 1 2 498.409 2.352 50 0 JEAALO Cc1nc(-n2cccn2)cc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)[nH+]1 ZINC000023144450 556022796 /nfs/dbraw/zinc/02/27/96/556022796.db2.gz QEJAANAYXSXVFN-UHFFFAOYSA-N 1 2 468.461 2.380 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1ccc(Cl)cc1 ZINC000012548221 556025899 /nfs/dbraw/zinc/02/58/99/556025899.db2.gz OMMIIVMDHGHCNG-JOCHJYFZSA-N 1 2 463.925 2.351 50 0 JEAALO CN(CC(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000012548328 556026227 /nfs/dbraw/zinc/02/62/27/556026227.db2.gz AFWNVEOVGNIXCY-NRFANRHFSA-N 1 2 490.969 2.371 50 0 JEAALO O=C(C[NH+]1CCN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1 ZINC000023249357 556035259 /nfs/dbraw/zinc/03/52/59/556035259.db2.gz CTUJZWGAJRIEMH-IBGZPJMESA-N 1 2 455.628 2.242 50 0 JEAALO CC(C)[C@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc2c(c1)OCCCO2 ZINC000023267438 556037290 /nfs/dbraw/zinc/03/72/90/556037290.db2.gz RVNJHMZMISYKCB-SANMLTNESA-N 1 2 472.630 2.291 50 0 JEAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSc3nnc(-c4ccco4)n3N)CC2)cc1OC ZINC000023297153 556039009 /nfs/dbraw/zinc/03/90/09/556039009.db2.gz MGRIYWGKPULEDW-UHFFFAOYSA-N 1 2 472.571 2.014 50 0 JEAALO O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023642572 556081534 /nfs/dbraw/zinc/08/15/34/556081534.db2.gz KCGQBFKRUDKGOF-UHFFFAOYSA-N 1 2 484.984 2.420 50 0 JEAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000023702958 556084627 /nfs/dbraw/zinc/08/46/27/556084627.db2.gz UULKWGNBNWFARM-XMMPIXPASA-N 1 2 456.543 2.254 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000023864987 556093520 /nfs/dbraw/zinc/09/35/20/556093520.db2.gz OKQNGBVKRHFNFP-HSZRJFAPSA-N 1 2 457.596 2.297 50 0 JEAALO C[C@@]1(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1=O ZINC000023866574 556095109 /nfs/dbraw/zinc/09/51/09/556095109.db2.gz VBRYFCWJEIGHPY-DEOSSOPVSA-N 1 2 482.562 2.064 50 0 JEAALO CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)[NH+]1CCOCC1 ZINC000023872994 556096139 /nfs/dbraw/zinc/09/61/39/556096139.db2.gz LAJAERKEOUXCQM-UHFFFAOYSA-N 1 2 461.540 2.057 50 0 JEAALO Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)NCCC[NH+]4CCOCC4)cc3)cc(=O)c2c1 ZINC000023873005 556096249 /nfs/dbraw/zinc/09/62/49/556096249.db2.gz LDYDGFHQAIJCCS-UHFFFAOYSA-N 1 2 485.562 2.354 50 0 JEAALO COc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 ZINC000023881507 556097881 /nfs/dbraw/zinc/09/78/81/556097881.db2.gz KAHHLSIDXHCBKD-OAQYLSRUSA-N 1 2 473.595 2.283 50 0 JEAALO Cc1cc(C)cc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000023934769 556101344 /nfs/dbraw/zinc/10/13/44/556101344.db2.gz FIZNAPZLGBHIKG-UHFFFAOYSA-N 1 2 466.567 2.444 50 0 JEAALO O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023936114 556102360 /nfs/dbraw/zinc/10/23/60/556102360.db2.gz LSWVBBNNGZEJTI-UHFFFAOYSA-N 1 2 486.532 2.115 50 0 JEAALO COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023936942 556103202 /nfs/dbraw/zinc/10/32/02/556103202.db2.gz XIOSXGKASIMDPU-UHFFFAOYSA-N 1 2 482.566 2.145 50 0 JEAALO COc1cc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000023995709 556115706 /nfs/dbraw/zinc/11/57/06/556115706.db2.gz UZFAHYHPRLMIAR-QHCPKHFHSA-N 1 2 497.592 2.045 50 0 JEAALO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c1 ZINC000024177616 556125109 /nfs/dbraw/zinc/12/51/09/556125109.db2.gz ZILMNAWRQULLNN-UHFFFAOYSA-N 1 2 479.986 2.320 50 0 JEAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CC1 ZINC000016876808 556170911 /nfs/dbraw/zinc/17/09/11/556170911.db2.gz ZTMGIKNDGBOVNV-LJQANCHMSA-N 1 2 450.495 2.186 50 0 JEAALO CC1(C)[C@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1CC[NH+]1CCOCC1 ZINC000016956272 556187279 /nfs/dbraw/zinc/18/72/79/556187279.db2.gz OKJGATQJLDAAPH-NRFANRHFSA-N 1 2 479.537 2.144 50 0 JEAALO CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000013013938 556204907 /nfs/dbraw/zinc/20/49/07/556204907.db2.gz GZQCJLPZBVXTBP-IBGZPJMESA-N 1 2 467.613 2.005 50 0 JEAALO Cc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000013042106 556248369 /nfs/dbraw/zinc/24/83/69/556248369.db2.gz VFUQNRPJFLSLCF-NRFANRHFSA-N 1 2 486.638 2.474 50 0 JEAALO CCOC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000017723364 556264555 /nfs/dbraw/zinc/26/45/55/556264555.db2.gz BFRJGOQCOHCDEP-HNNXBMFYSA-N 1 2 456.280 2.198 50 0 JEAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026935443 556266243 /nfs/dbraw/zinc/26/62/43/556266243.db2.gz WAJGVXCBKWDFTO-UHFFFAOYSA-N 1 2 485.606 2.307 50 0 JEAALO CC[C@@H](c1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1Cc1ccccc1)[NH+](C)C ZINC000013102239 556303309 /nfs/dbraw/zinc/30/33/09/556303309.db2.gz OZKQWINFVNNHQP-INIZCTEOSA-N 1 2 476.628 2.243 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1 ZINC000018233721 556313924 /nfs/dbraw/zinc/31/39/24/556313924.db2.gz FZHWWZXUNUPANV-GHTZIAJQSA-N 1 2 463.563 2.487 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1 ZINC000018233718 556313995 /nfs/dbraw/zinc/31/39/95/556313995.db2.gz FZHWWZXUNUPANV-NQIIRXRSSA-N 1 2 463.563 2.487 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F ZINC000018236780 556314320 /nfs/dbraw/zinc/31/43/20/556314320.db2.gz ILLDVVPCOAWUCZ-QHCPKHFHSA-N 1 2 486.569 2.419 50 0 JEAALO COc1cc(Cl)c(C[N@H+]2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1OC ZINC000019743579 556365507 /nfs/dbraw/zinc/36/55/07/556365507.db2.gz ZILLLXVLSSTNEE-UHFFFAOYSA-N 1 2 492.001 2.486 50 0 JEAALO COc1cc(Cl)c(C[N@@H+]2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1OC ZINC000019743579 556365509 /nfs/dbraw/zinc/36/55/09/556365509.db2.gz ZILLLXVLSSTNEE-UHFFFAOYSA-N 1 2 492.001 2.486 50 0 JEAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000019745492 556365998 /nfs/dbraw/zinc/36/59/98/556365998.db2.gz GQESJZOLKBFSMR-IBGZPJMESA-N 1 2 489.519 2.361 50 0 JEAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000019745492 556366000 /nfs/dbraw/zinc/36/60/00/556366000.db2.gz GQESJZOLKBFSMR-IBGZPJMESA-N 1 2 489.519 2.361 50 0 JEAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124311 556426883 /nfs/dbraw/zinc/42/68/83/556426883.db2.gz NKRIPPODVTXWFV-OAHLLOKOSA-N 1 2 493.516 2.439 50 0 biogenic JEAALO COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124311 556426886 /nfs/dbraw/zinc/42/68/86/556426886.db2.gz NKRIPPODVTXWFV-OAHLLOKOSA-N 1 2 493.516 2.439 50 0 biogenic JEAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)C1=O ZINC000032753270 556485752 /nfs/dbraw/zinc/48/57/52/556485752.db2.gz HHFBIQBPAZERCB-LNFHGXOESA-N 1 2 475.593 2.292 50 0 JEAALO CS(=O)(=O)N1CCc2cc(C(=O)N3CC[NH+](CCOc4ccccc4Cl)CC3)ccc21 ZINC000032865885 556516043 /nfs/dbraw/zinc/51/60/43/556516043.db2.gz WPRBAUAWMFXYKD-UHFFFAOYSA-N 1 2 463.987 2.499 50 0 JEAALO COc1cc(OC)cc([C@@H](NC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2[nH+]ccn2C)c1 ZINC000032882303 556521436 /nfs/dbraw/zinc/52/14/36/556521436.db2.gz FVORHJUHRQGVKH-OAQYLSRUSA-N 1 2 470.551 2.497 50 0 JEAALO C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000032882634 556521736 /nfs/dbraw/zinc/52/17/36/556521736.db2.gz PSJVLTFRPHOWBW-CYBMUJFWSA-N 1 2 473.382 2.208 50 0 JEAALO C[NH+]1CCN(C(=O)[C@@H]2CN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)c3ccccc3O2)CC1 ZINC000032936572 556551487 /nfs/dbraw/zinc/55/14/87/556551487.db2.gz QLKOWNOCYDKWKB-NRFANRHFSA-N 1 2 479.512 2.377 50 0 JEAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022924332 563017297 /nfs/dbraw/zinc/01/72/97/563017297.db2.gz COCOQEUBKZEMCY-MECCDNJOSA-N 1 2 498.649 2.366 50 0 JEAALO Cc1ccc(S(=O)(=O)NCC[NH+](CCNS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1 ZINC000056897466 569592374 /nfs/dbraw/zinc/59/23/74/569592374.db2.gz HMLFJSWZXMOOBG-UHFFFAOYSA-N 1 2 453.630 2.271 50 0 JEAALO CCOCCn1c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952925 569593561 /nfs/dbraw/zinc/59/35/61/569593561.db2.gz BHNIOSVHHIABND-UHFFFAOYSA-N 1 2 481.384 2.089 50 0 JEAALO COCCNC(=O)NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1 ZINC000008708087 569594918 /nfs/dbraw/zinc/59/49/18/569594918.db2.gz AMHZQTQFRLQNQJ-UHFFFAOYSA-N 1 2 466.995 2.471 50 0 JEAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)NCc3ccco3)co2)CC1 ZINC000057351171 569599245 /nfs/dbraw/zinc/59/92/45/569599245.db2.gz FNIAYZBDHXQSML-UHFFFAOYSA-N 1 2 453.495 2.259 50 0 JEAALO Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@H+](CC(=O)NC(=O)NCc3ccccc3)C2)cc1 ZINC000058306765 569602244 /nfs/dbraw/zinc/60/22/44/569602244.db2.gz VSTQEOYTNDKYTH-FQEVSTJZSA-N 1 2 458.584 2.011 50 0 JEAALO Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@@H+](CC(=O)NC(=O)NCc3ccccc3)C2)cc1 ZINC000058306765 569602245 /nfs/dbraw/zinc/60/22/45/569602245.db2.gz VSTQEOYTNDKYTH-FQEVSTJZSA-N 1 2 458.584 2.011 50 0 JEAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000032987887 569609693 /nfs/dbraw/zinc/60/96/93/569609693.db2.gz OTQYAPKQFHZNCE-ICSRJNTNSA-N 1 2 465.616 2.195 50 0 JEAALO O=C(Nc1cccc(C(=O)N2CC[NH+](CCN3CCNC3=O)CC2)c1)c1ccc(Br)o1 ZINC000062626098 569613677 /nfs/dbraw/zinc/61/36/77/569613677.db2.gz YNSZDLDCDIAGID-UHFFFAOYSA-N 1 2 490.358 2.077 50 0 JEAALO CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033005173 569614429 /nfs/dbraw/zinc/61/44/29/569614429.db2.gz GKKXRASQLXTMNY-DEOSSOPVSA-N 1 2 453.539 2.279 50 0 JEAALO O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)NCC[NH+]1CCOCC1 ZINC000033332040 569624604 /nfs/dbraw/zinc/62/46/04/569624604.db2.gz PKBOSNKIKFIIIN-UHFFFAOYSA-N 1 2 461.360 2.245 50 0 JEAALO COc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](Cc4ccncc4)CC3)n2)CC1 ZINC000034678438 569642482 /nfs/dbraw/zinc/64/24/82/569642482.db2.gz XMQCNDCILFKVIF-UHFFFAOYSA-N 1 2 476.581 2.358 50 0 JEAALO O=C(NCc1ccccc1)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccccc2)C1 ZINC000034692230 569646444 /nfs/dbraw/zinc/64/64/44/569646444.db2.gz UIQBWNUJGPBZMK-DEOSSOPVSA-N 1 2 466.582 2.072 50 0 JEAALO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)NCc3ccccc3)CCO2)cc1 ZINC000034692239 569646500 /nfs/dbraw/zinc/64/65/00/569646500.db2.gz VLBWJUIOAJFRJI-RUZDIDTESA-N 1 2 480.609 2.380 50 0 JEAALO Cc1nn(-c2ccccc2)c2nc(N3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)sc12 ZINC000065081369 569660028 /nfs/dbraw/zinc/66/00/28/569660028.db2.gz LRXSELOIYTYQNT-SFHVURJKSA-N 1 2 454.600 2.455 50 0 JEAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)CC1 ZINC000065116588 569666519 /nfs/dbraw/zinc/66/65/19/569666519.db2.gz KTNMIHDOTXIMOR-UHFFFAOYSA-N 1 2 453.590 2.059 50 0 JEAALO Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nsc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000065118326 569667156 /nfs/dbraw/zinc/66/71/56/569667156.db2.gz VRFLRYPDXLBOAE-UHFFFAOYSA-N 1 2 479.562 2.342 50 0 JEAALO Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000069924607 569693797 /nfs/dbraw/zinc/69/37/97/569693797.db2.gz VIUAOXQAMLTDNP-RTBURBONSA-N 1 2 499.559 2.213 50 0 JEAALO COc1ccccc1CNC(=O)C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2 ZINC000035430645 569695172 /nfs/dbraw/zinc/69/51/72/569695172.db2.gz OMZUKNBRTXTMKB-UHFFFAOYSA-N 1 2 485.382 2.485 50 0 JEAALO Cc1ccc(C(=O)Nc2ccc(-n3cccc(C(=O)NCC[NH+]4CCOCC4)c3=O)cc2)cc1 ZINC000035562293 569704752 /nfs/dbraw/zinc/70/47/52/569704752.db2.gz FPHSYHNIYNNEMF-UHFFFAOYSA-N 1 2 460.534 2.460 50 0 JEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)c1cc(-c2ccccc2)on1 ZINC000035590504 569705147 /nfs/dbraw/zinc/70/51/47/569705147.db2.gz CPPSGJQPYSXBAK-UHFFFAOYSA-N 1 2 496.535 2.028 50 0 JEAALO COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035681211 569706602 /nfs/dbraw/zinc/70/66/02/569706602.db2.gz VDXXTTXHOQPKHY-KPKJPENVSA-N 1 2 474.608 2.158 50 0 JEAALO CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000084630653 569709431 /nfs/dbraw/zinc/70/94/31/569709431.db2.gz KTNVTFARBLDBID-IBGZPJMESA-N 1 2 476.595 2.327 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000035911065 569726215 /nfs/dbraw/zinc/72/62/15/569726215.db2.gz VPHXXWRLENFMPY-RCZVLFRGSA-N 1 2 480.609 2.020 50 0 JEAALO O=C(c1ccccc1F)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926286 569729620 /nfs/dbraw/zinc/72/96/20/569729620.db2.gz QZKLDXFRXIZLDY-UHFFFAOYSA-N 1 2 494.546 2.333 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1cc(OC)ccc1OC ZINC000035991185 569744370 /nfs/dbraw/zinc/74/43/70/569744370.db2.gz MYZZSJWPNQDWSK-JOCHJYFZSA-N 1 2 489.569 2.492 50 0 JEAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3cccc(F)c3)NC(=O)N2C)CC1 ZINC000036000204 569745545 /nfs/dbraw/zinc/74/55/45/569745545.db2.gz UQIBYFGUZVFIRW-HXUWFJFHSA-N 1 2 461.538 2.076 50 0 JEAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3cccc(F)c3)NC(=O)N2C)CC1 ZINC000036000204 569745546 /nfs/dbraw/zinc/74/55/46/569745546.db2.gz UQIBYFGUZVFIRW-HXUWFJFHSA-N 1 2 461.538 2.076 50 0 JEAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2C)CC1 ZINC000036003295 569746634 /nfs/dbraw/zinc/74/66/34/569746634.db2.gz ZEPULVYVZFWSQX-JOCHJYFZSA-N 1 2 487.601 2.336 50 0 JEAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2C)CC1 ZINC000036003295 569746635 /nfs/dbraw/zinc/74/66/35/569746635.db2.gz ZEPULVYVZFWSQX-JOCHJYFZSA-N 1 2 487.601 2.336 50 0 JEAALO CCOC(=O)C1C(C[N@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@H]1c1ccccc1 ZINC000036021258 569750200 /nfs/dbraw/zinc/75/02/00/569750200.db2.gz NKTHJFLVSHWDLJ-BTYIYWSLSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1C(C[N@@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@H]1c1ccccc1 ZINC000036021258 569750202 /nfs/dbraw/zinc/75/02/02/569750202.db2.gz NKTHJFLVSHWDLJ-BTYIYWSLSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000036021258 569750203 /nfs/dbraw/zinc/75/02/03/569750203.db2.gz NKTHJFLVSHWDLJ-BTYIYWSLSA-N 1 2 472.567 2.198 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000036021258 569750204 /nfs/dbraw/zinc/75/02/04/569750204.db2.gz NKTHJFLVSHWDLJ-BTYIYWSLSA-N 1 2 472.567 2.198 50 0 JEAALO O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530788 569802398 /nfs/dbraw/zinc/80/23/98/569802398.db2.gz URDAOKJEHWPRAL-UHFFFAOYSA-N 1 2 465.579 2.491 50 0 JEAALO O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530788 569802399 /nfs/dbraw/zinc/80/23/99/569802399.db2.gz URDAOKJEHWPRAL-UHFFFAOYSA-N 1 2 465.579 2.491 50 0 JEAALO COc1ccc(CNc2nn3c(nc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3=O)[nH]2)cc1 ZINC000101796282 569805209 /nfs/dbraw/zinc/80/52/09/569805209.db2.gz JPEPHFCWIDFSNZ-UHFFFAOYSA-N 1 2 463.517 2.500 50 0 JEAALO 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COc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2[nH+]ccn2C)cc1 ZINC000012547416 556024050 /nfs/dbraw/zinc/02/40/50/556024050.db2.gz VGAIASGYGFYPPT-HXUWFJFHSA-N 1 2 457.556 2.071 50 0 JEAALO C[C@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023469160 556073482 /nfs/dbraw/zinc/07/34/82/556073482.db2.gz BSZJRACFZZHNPJ-CQSZACIVSA-N 1 2 478.471 2.094 50 0 JEAALO C[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023469162 556073507 /nfs/dbraw/zinc/07/35/07/556073507.db2.gz BSZJRACFZZHNPJ-AWEZNQCLSA-N 1 2 478.471 2.094 50 0 JEAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3[nH+]cnc4c3cnn4C)CC2)nc1 ZINC000023618819 556080203 /nfs/dbraw/zinc/08/02/03/556080203.db2.gz HSWVZNMDZRJDOE-UHFFFAOYSA-N 1 2 478.582 2.300 50 0 JEAALO O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023845845 556091789 /nfs/dbraw/zinc/09/17/89/556091789.db2.gz AXRWCKJOWJNKML-VMPITWQZSA-N 1 2 461.609 2.127 50 0 JEAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000023864991 556093874 /nfs/dbraw/zinc/09/38/74/556093874.db2.gz OKQNGBVKRHFNFP-QHCPKHFHSA-N 1 2 457.596 2.297 50 0 JEAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1 ZINC000023865772 556094206 /nfs/dbraw/zinc/09/42/06/556094206.db2.gz JEZRWMCSRGCNHE-IBGZPJMESA-N 1 2 493.651 2.381 50 0 JEAALO O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000023967880 556107540 /nfs/dbraw/zinc/10/75/40/556107540.db2.gz RIGFCPATBKOZNZ-UHFFFAOYSA-N 1 2 497.556 2.317 50 0 JEAALO CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023989584 556113823 /nfs/dbraw/zinc/11/38/23/556113823.db2.gz YSCVNMHPVKCSMT-JOCHJYFZSA-N 1 2 484.622 2.288 50 0 JEAALO Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)C2=O)cc1 ZINC000024135616 556122672 /nfs/dbraw/zinc/12/26/72/556122672.db2.gz JRJAXWBKTXONDH-AREMUKBSSA-N 1 2 462.550 2.041 50 0 JEAALO CN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000016742181 556156822 /nfs/dbraw/zinc/15/68/22/556156822.db2.gz GOPKTSPPKLOFTC-AREMUKBSSA-N 1 2 459.502 2.191 50 0 JEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3nc4ccc(Cl)cc4c(=O)[nH]3)nc2)CC1 ZINC000024877140 556161912 /nfs/dbraw/zinc/16/19/12/556161912.db2.gz OUPWTBZPRRPBIG-UHFFFAOYSA-N 1 2 465.988 2.200 50 0 JEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCC[NH+]3CCCC3)cc1)c2=O ZINC000016840285 556163329 /nfs/dbraw/zinc/16/33/29/556163329.db2.gz OGMFWDWQZXMCBX-UHFFFAOYSA-N 1 2 466.563 2.346 50 0 JEAALO COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000017028537 556207434 /nfs/dbraw/zinc/20/74/34/556207434.db2.gz GSRNOWMOYLBHLS-JOCHJYFZSA-N 1 2 462.506 2.219 50 0 biogenic JEAALO O=C(CCC1CCCCC1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000017204102 556240385 /nfs/dbraw/zinc/24/03/85/556240385.db2.gz JDRXHMXOTCFHOP-UHFFFAOYSA-N 1 2 463.590 2.420 50 0 JEAALO O=C1C[C@H]([NH+]2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000018183036 556300127 /nfs/dbraw/zinc/30/01/27/556300127.db2.gz YBYFYBVXLQYFAG-INIZCTEOSA-N 1 2 462.291 2.140 50 0 JEAALO CSc1nc2nc(C)c(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(C)n2n1 ZINC000013109938 556310440 /nfs/dbraw/zinc/31/04/40/556310440.db2.gz HCISMQQBLKBFQI-UHFFFAOYSA-N 1 2 454.556 2.079 50 0 JEAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000013127523 556343489 /nfs/dbraw/zinc/34/34/89/556343489.db2.gz PJYCULOAGXJRNM-UHFFFAOYSA-N 1 2 481.622 2.037 50 0 JEAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000013127523 556343494 /nfs/dbraw/zinc/34/34/94/556343494.db2.gz PJYCULOAGXJRNM-UHFFFAOYSA-N 1 2 481.622 2.037 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000019745494 556365947 /nfs/dbraw/zinc/36/59/47/556365947.db2.gz GQESJZOLKBFSMR-LJQANCHMSA-N 1 2 489.519 2.361 50 0 JEAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000019745494 556365949 /nfs/dbraw/zinc/36/59/49/556365949.db2.gz GQESJZOLKBFSMR-LJQANCHMSA-N 1 2 489.519 2.361 50 0 JEAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019817483 556383723 /nfs/dbraw/zinc/38/37/23/556383723.db2.gz MXQMDVZPDZSSPS-IBGZPJMESA-N 1 2 463.494 2.014 50 0 JEAALO O=C(c1cc(-n2cnnn2)ccc1Br)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000031810970 556406472 /nfs/dbraw/zinc/40/64/72/556406472.db2.gz MAXRDUAPCQTSMM-UHFFFAOYSA-N 1 2 471.315 2.112 50 0 JEAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)C1=O ZINC000032753269 556485770 /nfs/dbraw/zinc/48/57/70/556485770.db2.gz HHFBIQBPAZERCB-MJZVOSTQSA-N 1 2 475.593 2.292 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1 ZINC000032905094 556530751 /nfs/dbraw/zinc/53/07/51/556530751.db2.gz CIXNXFDRGNWVTJ-TZIWHRDSSA-N 1 2 454.552 2.397 50 0 JEAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1 ZINC000032905093 556530819 /nfs/dbraw/zinc/53/08/19/556530819.db2.gz CIXNXFDRGNWVTJ-CTNGQTDRSA-N 1 2 454.552 2.397 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccccc1 ZINC000032905092 556530855 /nfs/dbraw/zinc/53/08/55/556530855.db2.gz CIXNXFDRGNWVTJ-PZJWPPBQSA-N 1 2 454.552 2.397 50 0 JEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)N1CC[NH+](Cc3ccccc3)CC1)c2=O ZINC000032959234 556575775 /nfs/dbraw/zinc/57/57/75/556575775.db2.gz RIKZACAKPQWXTC-UHFFFAOYSA-N 1 2 466.563 2.206 50 0 JEAALO O=C(NCc1ccccn1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945538 563206287 /nfs/dbraw/zinc/20/62/87/563206287.db2.gz RLWBYVYMKRSWJW-OAQYLSRUSA-N 1 2 451.502 2.110 50 0 JEAALO COc1cccc(N2CC[NH+](CC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1 ZINC000061695617 563209641 /nfs/dbraw/zinc/20/96/41/563209641.db2.gz QLRNBPVTMZWXFF-UHFFFAOYSA-N 1 2 493.029 2.004 50 0 JEAALO O=C(Cn1cc(C(=O)C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c2ccccc21)N1CCCC1 ZINC000056923777 569592449 /nfs/dbraw/zinc/59/24/49/569592449.db2.gz CBMKBANUXWTXIC-UHFFFAOYSA-N 1 2 487.604 2.385 50 0 JEAALO Cc1ccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)o1 ZINC000008706891 569594665 /nfs/dbraw/zinc/59/46/65/569594665.db2.gz CEPVLZGZIWHSKR-UHFFFAOYSA-N 1 2 476.599 2.280 50 0 JEAALO Cc1ccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)o1 ZINC000008706891 569594666 /nfs/dbraw/zinc/59/46/66/569594666.db2.gz CEPVLZGZIWHSKR-UHFFFAOYSA-N 1 2 476.599 2.280 50 0 JEAALO COC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414579 569600047 /nfs/dbraw/zinc/60/00/47/569600047.db2.gz KSXKTMZUVFTSAW-FQEVSTJZSA-N 1 2 474.558 2.465 50 0 JEAALO COC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414579 569600048 /nfs/dbraw/zinc/60/00/48/569600048.db2.gz KSXKTMZUVFTSAW-FQEVSTJZSA-N 1 2 474.558 2.465 50 0 JEAALO C[C@@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000008733825 569601680 /nfs/dbraw/zinc/60/16/80/569601680.db2.gz RRFKCVWRGREDBT-PXDATVDWSA-N 1 2 450.583 2.023 50 0 JEAALO CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033005170 569614452 /nfs/dbraw/zinc/61/44/52/569614452.db2.gz GKKXRASQLXTMNY-XMMPIXPASA-N 1 2 453.539 2.279 50 0 JEAALO C[NH+](C)CCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)[O-])c2)CC1 ZINC000064589279 569620838 /nfs/dbraw/zinc/62/08/38/569620838.db2.gz BVWORKRVAKZYLM-UHFFFAOYSA-N 1 2 487.988 2.090 50 0 JEAALO O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033325408 569623672 /nfs/dbraw/zinc/62/36/72/569623672.db2.gz PETTXZXYGPNHDF-INIZCTEOSA-N 1 2 457.581 2.329 50 0 JEAALO Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CN(C(=O)c4cnc5ccccc5n4)CCO3)CC2)cc1 ZINC000034686021 569645124 /nfs/dbraw/zinc/64/51/24/569645124.db2.gz IHGYNMOQDYAGCJ-OAQYLSRUSA-N 1 2 459.550 2.237 50 0 JEAALO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@H]2CN(C(=O)COc3ccccc3)CCO2)cc1 ZINC000034686214 569645146 /nfs/dbraw/zinc/64/51/46/569645146.db2.gz WTLMTHDGCUDDIA-RUZDIDTESA-N 1 2 481.593 2.076 50 0 JEAALO COC(=O)c1cc(S(=O)(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c(C)n1C ZINC000064923139 569646217 /nfs/dbraw/zinc/64/62/17/569646217.db2.gz MQJCRTYUHPNSKD-UHFFFAOYSA-N 1 2 455.964 2.159 50 0 JEAALO COC(=O)c1cc(S(=O)(=O)NCC[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c(C)n1C ZINC000064923209 569646266 /nfs/dbraw/zinc/64/62/66/569646266.db2.gz ATHXNGHIEDCKAX-UHFFFAOYSA-N 1 2 469.007 2.182 50 0 JEAALO COc1ccccc1CN1CCO[C@@H](C[NH+]2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1 ZINC000034691788 569646314 /nfs/dbraw/zinc/64/63/14/569646314.db2.gz SQUUSOSWOQGPLB-QFIPXVFZSA-N 1 2 499.608 2.380 50 0 JEAALO COc1ccccc1C[N@@H+]1CCO[C@@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1 ZINC000034691788 569646315 /nfs/dbraw/zinc/64/63/15/569646315.db2.gz SQUUSOSWOQGPLB-QFIPXVFZSA-N 1 2 499.608 2.380 50 0 JEAALO COc1ccccc1C[N@H+]1CCO[C@@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1 ZINC000034691788 569646316 /nfs/dbraw/zinc/64/63/16/569646316.db2.gz SQUUSOSWOQGPLB-QFIPXVFZSA-N 1 2 499.608 2.380 50 0 JEAALO COc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000034858813 569667644 /nfs/dbraw/zinc/66/76/44/569667644.db2.gz KODUMXCVIKDNJD-UHFFFAOYSA-N 1 2 459.553 2.310 50 0 JEAALO CCc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c2)s1 ZINC000034858777 569667660 /nfs/dbraw/zinc/66/76/60/569667660.db2.gz DMMWZZVOFCBBKG-UHFFFAOYSA-N 1 2 488.595 2.267 50 0 JEAALO COc1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1 ZINC000065295380 569670257 /nfs/dbraw/zinc/67/02/57/569670257.db2.gz XXIAPMCBKSHBML-UHFFFAOYSA-N 1 2 457.538 2.478 50 0 JEAALO O=C([C@H]1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065314209 569672364 /nfs/dbraw/zinc/67/23/64/569672364.db2.gz ZEFCJTNKFSSCOU-QFIPXVFZSA-N 1 2 458.566 2.252 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204832 569677451 /nfs/dbraw/zinc/67/74/51/569677451.db2.gz LGDRBTZDALPSAI-QHCPKHFHSA-N 1 2 482.512 2.153 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204832 569677452 /nfs/dbraw/zinc/67/74/52/569677452.db2.gz LGDRBTZDALPSAI-QHCPKHFHSA-N 1 2 482.512 2.153 50 0 JEAALO CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c1 ZINC000035301076 569679838 /nfs/dbraw/zinc/67/98/38/569679838.db2.gz QFAMJEACIDXQTK-INIZCTEOSA-N 1 2 462.597 2.340 50 0 JEAALO CN(c1ccc(Cl)c(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1)S(C)(=O)=O ZINC000067630053 569688942 /nfs/dbraw/zinc/68/89/42/569688942.db2.gz KWDRVWFAQVMHHT-UHFFFAOYSA-N 1 2 451.976 2.498 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)CC1 ZINC000035399160 569689727 /nfs/dbraw/zinc/68/97/27/569689727.db2.gz WPAPKQSCHJEOGF-UHFFFAOYSA-N 1 2 476.643 2.085 50 0 JEAALO COc1cccc(CNC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1 ZINC000035430652 569695158 /nfs/dbraw/zinc/69/51/58/569695158.db2.gz MPIBIJPMBIZTKZ-UHFFFAOYSA-N 1 2 485.382 2.485 50 0 JEAALO O=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000035430995 569695183 /nfs/dbraw/zinc/69/51/83/569695183.db2.gz HTAFHVVAOMPMAI-NRFANRHFSA-N 1 2 491.997 2.243 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)CC3(Cn4cnnn4)CCCCC3)CC2)c(OC)c1OC ZINC000079484679 569707492 /nfs/dbraw/zinc/70/74/92/569707492.db2.gz BOSXVEPVMDHZJR-UHFFFAOYSA-N 1 2 472.590 2.384 50 0 JEAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000085901840 569716445 /nfs/dbraw/zinc/71/64/45/569716445.db2.gz XBXOICSLTRZIIH-HXUWFJFHSA-N 1 2 465.506 2.042 50 0 JEAALO COc1ccc(CC(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N4CCCCC4)c3C2)cc1 ZINC000095551850 569727723 /nfs/dbraw/zinc/72/77/23/569727723.db2.gz YLDMQABFJREEQA-UHFFFAOYSA-N 1 2 451.571 2.440 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)CCCn3cnc4c(C)cccc4c3=O)c2)CC1 ZINC000095924701 569729735 /nfs/dbraw/zinc/72/97/35/569729735.db2.gz PMLUYKPRXHZNCG-UHFFFAOYSA-N 1 2 497.621 2.450 50 0 JEAALO CCCC(=O)N1CCN(c2nc(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926607 569729814 /nfs/dbraw/zinc/72/98/14/569729814.db2.gz XYCIFCFXUMDHQJ-UHFFFAOYSA-N 1 2 473.021 2.190 50 0 JEAALO CCCC(=O)N1CCN(c2nc(C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926607 569729816 /nfs/dbraw/zinc/72/98/16/569729816.db2.gz XYCIFCFXUMDHQJ-UHFFFAOYSA-N 1 2 473.021 2.190 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991067 569744334 /nfs/dbraw/zinc/74/43/34/569744334.db2.gz HXAYARZOIUUCOS-OAQYLSRUSA-N 1 2 459.543 2.484 50 0 JEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)[nH]c(=O)n(CCc2ccc(F)cc2)c1=O ZINC000097514679 569745362 /nfs/dbraw/zinc/74/53/62/569745362.db2.gz UDZNVZBWGOCOKO-NRFANRHFSA-N 1 2 450.470 2.349 50 0 biogenic JEAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2C)CC1 ZINC000036000203 569745595 /nfs/dbraw/zinc/74/55/95/569745595.db2.gz UQIBYFGUZVFIRW-FQEVSTJZSA-N 1 2 461.538 2.076 50 0 JEAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2C)CC1 ZINC000036000203 569745597 /nfs/dbraw/zinc/74/55/97/569745597.db2.gz UQIBYFGUZVFIRW-FQEVSTJZSA-N 1 2 461.538 2.076 50 0 JEAALO CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000097858013 569745807 /nfs/dbraw/zinc/74/58/07/569745807.db2.gz CCZXMFJXEWXGOP-HXUWFJFHSA-N 1 2 468.620 2.129 50 0 JEAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3F)NC(=O)N2C)CC1 ZINC000036003961 569746841 /nfs/dbraw/zinc/74/68/41/569746841.db2.gz KQYYTUWWCKTZHS-FQEVSTJZSA-N 1 2 461.538 2.076 50 0 JEAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3F)NC(=O)N2C)CC1 ZINC000036003961 569746842 /nfs/dbraw/zinc/74/68/42/569746842.db2.gz KQYYTUWWCKTZHS-FQEVSTJZSA-N 1 2 461.538 2.076 50 0 JEAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3OC)NC(=O)N2CC)CC1 ZINC000036017184 569749313 /nfs/dbraw/zinc/74/93/13/569749313.db2.gz VSKLZSJKMUWRTR-QFIPXVFZSA-N 1 2 487.601 2.336 50 0 JEAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3OC)NC(=O)N2CC)CC1 ZINC000036017184 569749315 /nfs/dbraw/zinc/74/93/15/569749315.db2.gz VSKLZSJKMUWRTR-QFIPXVFZSA-N 1 2 487.601 2.336 50 0 JEAALO CCOC(=O)CCC(=O)N1CC[NH+]([C@@H](C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036311965 569759844 /nfs/dbraw/zinc/75/98/44/569759844.db2.gz DSYZVQWDWHYXRJ-HSZRJFAPSA-N 1 2 459.543 2.400 50 0 JEAALO COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc2c(c1)[nH+]c(CN1CCOCC1)n2CCO ZINC000036360932 569772680 /nfs/dbraw/zinc/77/26/80/569772680.db2.gz UXBVRTXBNNJBRL-QHCPKHFHSA-N 1 2 468.510 2.159 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc4c(c3)OCCO4)c2)CC1 ZINC000036440970 569775809 /nfs/dbraw/zinc/77/58/09/569775809.db2.gz BPEVQHNHYHOTSA-UHFFFAOYSA-N 1 2 494.013 2.410 50 0 JEAALO COc1ccc2[nH]cc(CCNS(=O)(=O)c3c4c(c(OC)c5c3CC[N@H+](C)C5)OCO4)c2c1 ZINC000040308936 569823713 /nfs/dbraw/zinc/82/37/13/569823713.db2.gz KGFFSANODKCYEW-UHFFFAOYSA-N 1 2 473.551 2.423 50 0 biogenic JEAALO COc1ccc2[nH]cc(CCNS(=O)(=O)c3c4c(c(OC)c5c3CC[N@@H+](C)C5)OCO4)c2c1 ZINC000040308936 569823715 /nfs/dbraw/zinc/82/37/15/569823715.db2.gz KGFFSANODKCYEW-UHFFFAOYSA-N 1 2 473.551 2.423 50 0 biogenic JEAALO CCCC(=O)OC[C@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000230092145 570044733 /nfs/dbraw/zinc/04/47/33/570044733.db2.gz DAGNRSDPBQCPNC-LSDHHAIUSA-N 1 2 451.589 2.262 50 0 JEAALO CCCC(=O)OC[C@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000230092145 570044734 /nfs/dbraw/zinc/04/47/34/570044734.db2.gz DAGNRSDPBQCPNC-LSDHHAIUSA-N 1 2 451.589 2.262 50 0 JEAALO CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000239415302 570051745 /nfs/dbraw/zinc/05/17/45/570051745.db2.gz UDQCJOWXMPDCJZ-XKKJXBDVSA-N 1 2 741.846 2.455 50 0 JEAALO CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000239415302 570051747 /nfs/dbraw/zinc/05/17/47/570051747.db2.gz UDQCJOWXMPDCJZ-XKKJXBDVSA-N 1 2 741.846 2.455 50 0 JEAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCc1ccccc1 ZINC000239808056 570052710 /nfs/dbraw/zinc/05/27/10/570052710.db2.gz KFFGASLSRNOLCG-UHFFFAOYSA-N 1 2 456.546 2.370 50 0 JEAALO COc1cc([C@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471237 570099345 /nfs/dbraw/zinc/09/93/45/570099345.db2.gz OGLIWLYSHDLESD-AWEZNQCLSA-N 1 2 471.466 2.004 50 0 JEAALO COc1ccc([C@@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585488 570171101 /nfs/dbraw/zinc/17/11/01/570171101.db2.gz JFKIMICFLOFHNV-MRXNPFEDSA-N 1 2 457.483 2.284 50 0 biogenic JEAALO COc1ccc([C@@H](CC(=O)NCCc2c[nH]c[nH+]2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585488 570171102 /nfs/dbraw/zinc/17/11/02/570171102.db2.gz JFKIMICFLOFHNV-MRXNPFEDSA-N 1 2 457.483 2.284 50 0 biogenic JEAALO O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N1CCN(c2ccccc2F)CC1 ZINC000299760479 570174517 /nfs/dbraw/zinc/17/45/17/570174517.db2.gz SZTAVINDOFPJPN-MHZLTWQESA-N 1 2 489.551 2.458 50 0 JEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)CC1 ZINC000408521595 570185718 /nfs/dbraw/zinc/18/57/18/570185718.db2.gz ZXTOCFDELURKHU-OAQYLSRUSA-N 1 2 457.596 2.357 50 0 JEAALO CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000004101974 194377898 /nfs/dbraw/zinc/37/78/98/194377898.db2.gz DCEFGDLGHGRERJ-UHFFFAOYSA-N 1 2 499.637 2.474 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1OC ZINC000012613349 195054330 /nfs/dbraw/zinc/05/43/30/195054330.db2.gz ONIQCCYMVLBAFN-IBGZPJMESA-N 1 2 481.549 2.172 50 0 JEAALO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000012633205 195065419 /nfs/dbraw/zinc/06/54/19/195065419.db2.gz RBHXUOZCRXMLLM-QPJJXVBHSA-N 1 2 483.634 2.498 50 0 JEAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012677722 195083124 /nfs/dbraw/zinc/08/31/24/195083124.db2.gz QFXCYLXPZMTKKD-OAQYLSRUSA-N 1 2 487.578 2.254 50 0 JEAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012677722 195083127 /nfs/dbraw/zinc/08/31/27/195083127.db2.gz QFXCYLXPZMTKKD-OAQYLSRUSA-N 1 2 487.578 2.254 50 0 JEAALO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000012778708 195122777 /nfs/dbraw/zinc/12/27/77/195122777.db2.gz PHDKDWBPWYDSLM-UHFFFAOYSA-N 1 2 480.550 2.344 50 0 JEAALO COc1ccc(S(=O)(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000012809220 195143397 /nfs/dbraw/zinc/14/33/97/195143397.db2.gz RXEMMCWLEDDEBI-UHFFFAOYSA-N 1 2 450.524 2.335 50 0 JEAALO NS(=O)(=O)N1CCC(C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1 ZINC000012907271 195180276 /nfs/dbraw/zinc/18/02/76/195180276.db2.gz NFFVUQRDPYQMGK-UHFFFAOYSA-N 1 2 478.565 2.114 50 0 JEAALO O=C(COc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012907143 195180352 /nfs/dbraw/zinc/18/03/52/195180352.db2.gz HGKZYQVYODUROP-UHFFFAOYSA-N 1 2 473.595 2.193 50 0 JEAALO O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020631978 195191279 /nfs/dbraw/zinc/19/12/79/195191279.db2.gz HUNWRHRYZLJWKC-UHFFFAOYSA-N 1 2 457.552 2.158 50 0 JEAALO O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020738120 195213949 /nfs/dbraw/zinc/21/39/49/195213949.db2.gz SKYYDCLPEZWQQY-FQEVSTJZSA-N 1 2 480.521 2.087 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CC[N@@H+](Cc1c(C)nc3sccn13)CC2 ZINC000020773891 195223495 /nfs/dbraw/zinc/22/34/95/195223495.db2.gz PXUKCVIEALXVBQ-UHFFFAOYSA-N 1 2 473.624 2.122 50 0 JEAALO COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CC[N@H+](Cc1c(C)nc3sccn13)CC2 ZINC000020773891 195223496 /nfs/dbraw/zinc/22/34/96/195223496.db2.gz PXUKCVIEALXVBQ-UHFFFAOYSA-N 1 2 473.624 2.122 50 0 JEAALO O=C([C@@H]1COc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2O1)N1CCCCC1 ZINC000020989684 195261753 /nfs/dbraw/zinc/26/17/53/195261753.db2.gz NGNLRDDSYVDTKS-DEOSSOPVSA-N 1 2 485.606 2.345 50 0 JEAALO O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021330355 195294690 /nfs/dbraw/zinc/29/46/90/195294690.db2.gz TYVRMVVQCQIMAL-UHFFFAOYSA-N 1 2 489.569 2.300 50 0 JEAALO O=c1cc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)nc2sccn21 ZINC000021455616 195301630 /nfs/dbraw/zinc/30/16/30/195301630.db2.gz APQMUIZETOYTKZ-UHFFFAOYSA-N 1 2 469.592 2.481 50 0 JEAALO COc1ccc(CC[C@]2(C)NC(=O)N(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000021933204 195335538 /nfs/dbraw/zinc/33/55/38/195335538.db2.gz NMWHEBPSAQJKDV-SANMLTNESA-N 1 2 480.565 2.442 50 0 JEAALO Cc1sc2nc(CCC(=O)N3CC[NH+](CC(=O)N4CCCC[C@H]4C)CC3)[nH]c(=O)c2c1C ZINC000058009244 195361756 /nfs/dbraw/zinc/36/17/56/195361756.db2.gz GHBVGPGEQCGSMY-OAHLLOKOSA-N 1 2 459.616 2.079 50 0 JEAALO CCC[NH+]1CCN(C(=O)c2sc3ncn(CC(=O)N4CCCC[C@H]4C)c(=O)c3c2C)CC1 ZINC000058119735 195365187 /nfs/dbraw/zinc/36/51/87/195365187.db2.gz QMQNRMTZODIWIY-MRXNPFEDSA-N 1 2 459.616 2.335 50 0 JEAALO Cc1cc(C)cc(-n2ccn3c(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)nnc3c2=O)c1 ZINC000021540495 195313592 /nfs/dbraw/zinc/31/35/92/195313592.db2.gz YXDWYIGRRHYFMM-UHFFFAOYSA-N 1 2 457.538 2.173 50 0 JEAALO Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CN(C(=O)c4ccc5c(c4)OCO5)CCO3)CC2)cc1 ZINC000034686015 518188392 /nfs/dbraw/zinc/18/83/92/518188392.db2.gz VBKNUJOCWWLIOP-OAQYLSRUSA-N 1 2 451.523 2.023 50 0 JEAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000033254622 519729986 /nfs/dbraw/zinc/72/99/86/519729986.db2.gz SZKLXKZYAHOCSD-UHFFFAOYSA-N 1 2 485.610 2.180 50 0 JEAALO CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000033053425 519821300 /nfs/dbraw/zinc/82/13/00/519821300.db2.gz CCZXMFJXEWXGOP-FQEVSTJZSA-N 1 2 468.620 2.129 50 0 JEAALO CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)c1=O ZINC000014963178 519900920 /nfs/dbraw/zinc/90/09/20/519900920.db2.gz OVURYKAPBRSLCG-UHFFFAOYSA-N 1 2 454.571 2.221 50 0 JEAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 ZINC000012413126 520573493 /nfs/dbraw/zinc/57/34/93/520573493.db2.gz VURBEAMTYRWQHT-UHFFFAOYSA-N 1 2 451.589 2.321 50 0 JEAALO CCOC(=O)N1CC[NH+]([C@@H](c2ccccc2OC)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000022697614 520957403 /nfs/dbraw/zinc/95/74/03/520957403.db2.gz IRQCTOODRZHAJR-QFIPXVFZSA-N 1 2 459.543 2.381 50 0 JEAALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000022697799 520960418 /nfs/dbraw/zinc/96/04/18/520960418.db2.gz GDUBCPHGWFNMGX-HSZRJFAPSA-N 1 2 489.569 2.389 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@H+](CCCOC)C[C@H](O)COCc3ccco3)[nH]c(=O)c2c1C ZINC000036207254 521618143 /nfs/dbraw/zinc/61/81/43/521618143.db2.gz STAGTSBMMFNNJD-INIZCTEOSA-N 1 2 493.582 2.479 50 0 JEAALO CCOC(=O)c1sc2nc(C[N@@H+](CCCOC)C[C@H](O)COCc3ccco3)[nH]c(=O)c2c1C ZINC000036207254 521618150 /nfs/dbraw/zinc/61/81/50/521618150.db2.gz STAGTSBMMFNNJD-INIZCTEOSA-N 1 2 493.582 2.479 50 0 JEAALO COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000012469462 522097529 /nfs/dbraw/zinc/09/75/29/522097529.db2.gz CPLJTBGPWGEXSB-OAQYLSRUSA-N 1 2 496.589 2.136 50 0 JEAALO COc1cc(C)c(C[NH+]2CCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1OC ZINC000022799131 522191175 /nfs/dbraw/zinc/19/11/75/522191175.db2.gz FKCOTUCEIAAWOU-UHFFFAOYSA-N 1 2 452.599 2.479 50 0 JEAALO COc1cc(C)c(CN2CC[NH+](CC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1OC ZINC000022799131 522191188 /nfs/dbraw/zinc/19/11/88/522191188.db2.gz FKCOTUCEIAAWOU-UHFFFAOYSA-N 1 2 452.599 2.479 50 0 JEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@H+](Cc3ccc(NC(C)=O)cc3)C2)nn1 ZINC000014951547 522326892 /nfs/dbraw/zinc/32/68/92/522326892.db2.gz NTEBWXSTPSIIPC-VWNXMTODSA-N 1 2 490.564 2.198 50 0 JEAALO 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COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CCN(Cc1ccc(F)c(F)c1)CC2 ZINC000019958572 555572400 /nfs/dbraw/zinc/57/24/00/555572400.db2.gz HBJVPKPLQKLNAW-UHFFFAOYSA-N 1 2 471.508 2.210 50 0 JEAALO Cc1ccc(Cl)cc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccccc1 ZINC000013858147 555636468 /nfs/dbraw/zinc/63/64/68/555636468.db2.gz PZQVTPJJTYYGAZ-UHFFFAOYSA-N 1 2 451.976 2.292 50 0 JEAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000010206620 555646083 /nfs/dbraw/zinc/64/60/83/555646083.db2.gz RMQBDAQDQIHOND-UHFFFAOYSA-N 1 2 485.585 2.035 50 0 JEAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000010206620 555646086 /nfs/dbraw/zinc/64/60/86/555646086.db2.gz RMQBDAQDQIHOND-UHFFFAOYSA-N 1 2 485.585 2.035 50 0 JEAALO CC(=O)N1CCC[C@H]1C(=O)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000020119211 555655128 /nfs/dbraw/zinc/65/51/28/555655128.db2.gz JZYRKAOVEAWZRU-JECOUZDOSA-N 1 2 478.637 2.484 50 0 JEAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000014019669 555672342 /nfs/dbraw/zinc/67/23/42/555672342.db2.gz WWGYNQQCSZBEDL-FQEVSTJZSA-N 1 2 491.610 2.024 50 0 JEAALO O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000014083401 555682332 /nfs/dbraw/zinc/68/23/32/555682332.db2.gz DUXGEPJNPWSBSD-UHFFFAOYSA-N 1 2 463.625 2.224 50 0 JEAALO COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+](C)C)cc1 ZINC000014121884 555694852 /nfs/dbraw/zinc/69/48/52/555694852.db2.gz FVQVJNGDNCPBCH-VQTJNVASSA-N 1 2 456.568 2.028 50 0 JEAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)N1CC[NH+](CCO)CC1)S2 ZINC000020216004 555711758 /nfs/dbraw/zinc/71/17/58/555711758.db2.gz NGTMHCDHLPBKRC-OAHLLOKOSA-N 1 2 452.378 2.267 50 0 JEAALO COc1cccc(CCNc2ncnc3sc(C(=O)N4CC[NH+](CCO)CC4)c(C)c32)c1 ZINC000020235069 555727108 /nfs/dbraw/zinc/72/71/08/555727108.db2.gz GAZNHZVBRDKVLQ-UHFFFAOYSA-N 1 2 455.584 2.413 50 0 JEAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c2[nH+]ccn2C)c1 ZINC000010748973 555737644 /nfs/dbraw/zinc/73/76/44/555737644.db2.gz WRUIBJIAMMQQHN-QFIPXVFZSA-N 1 2 470.551 2.414 50 0 JEAALO C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1 ZINC000011129898 555762228 /nfs/dbraw/zinc/76/22/28/555762228.db2.gz ZGZQEBZQRKRTOP-GOSISDBHSA-N 1 2 458.584 2.411 50 0 JEAALO O=C(COc1ccccc1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000011666004 555795564 /nfs/dbraw/zinc/79/55/64/555795564.db2.gz VDDOXUPGKFECFX-UHFFFAOYSA-N 1 2 457.538 2.348 50 0 JEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)c1c(F)cccc1Cl ZINC000011665976 555795608 /nfs/dbraw/zinc/79/56/08/555795608.db2.gz OFNFVPPBEOFEQH-UHFFFAOYSA-N 1 2 481.923 2.165 50 0 JEAALO CCCCc1ccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1 ZINC000020554770 555807553 /nfs/dbraw/zinc/80/75/53/555807553.db2.gz XJJDZXXZIYNQCN-IBGZPJMESA-N 1 2 480.613 2.359 50 0 JEAALO COc1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)N2Cc3ccccc3C2=O)cc(OC)c1OC ZINC000020561734 555813005 /nfs/dbraw/zinc/81/30/05/555813005.db2.gz BMJFSWUDLINFCQ-OAQYLSRUSA-N 1 2 483.565 2.248 50 0 JEAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NC[C@@H]3COCCO3)c21 ZINC000011790081 555825276 /nfs/dbraw/zinc/82/52/76/555825276.db2.gz BCPASTBOZWPIMI-QGZVFWFLSA-N 1 2 458.540 2.311 50 0 JEAALO CCN(CC)C(=O)C[N@@H+]1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 ZINC000014536392 555825739 /nfs/dbraw/zinc/82/57/39/555825739.db2.gz YFZDPGQBFNMWLP-UHFFFAOYSA-N 1 2 467.614 2.215 50 0 JEAALO CCN(CC)C(=O)C[N@H+]1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 ZINC000014536392 555825741 /nfs/dbraw/zinc/82/57/41/555825741.db2.gz YFZDPGQBFNMWLP-UHFFFAOYSA-N 1 2 467.614 2.215 50 0 JEAALO COc1cc(/C=C/C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)ccc1O ZINC000014543296 555834262 /nfs/dbraw/zinc/83/42/62/555834262.db2.gz DOUAGFGMYUGYIH-VQLVADFHSA-N 1 2 471.598 2.366 50 0 JEAALO COc1cc(/C=C/C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)ccc1O ZINC000014543296 555834265 /nfs/dbraw/zinc/83/42/65/555834265.db2.gz DOUAGFGMYUGYIH-VQLVADFHSA-N 1 2 471.598 2.366 50 0 JEAALO O=C([C@H]1CC12CCN(C(=O)[C@@H]1CSC(=O)N1)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000014999750 555844262 /nfs/dbraw/zinc/84/42/62/555844262.db2.gz VXMMWGVZUAUWOB-YIEYKEOMSA-N 1 2 468.623 2.298 50 0 JEAALO C[C@]1(C2CCN(C(=O)Cc3cccc4ccccc43)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020775872 555847743 /nfs/dbraw/zinc/84/77/43/555847743.db2.gz WLKYQERFYKCJGB-HHHXNRCGSA-N 1 2 478.593 2.264 50 0 JEAALO COc1cc(CNC(=O)CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc(OC)c1OC ZINC000015033084 555865345 /nfs/dbraw/zinc/86/53/45/555865345.db2.gz ORIWVKWLSFLXPV-UHFFFAOYSA-N 1 2 457.575 2.373 50 0 JEAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 ZINC000022091640 555873230 /nfs/dbraw/zinc/87/32/30/555873230.db2.gz PHWFZQCOOTURNS-OAQYLSRUSA-N 1 2 495.609 2.053 50 0 JEAALO C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022130752 555879813 /nfs/dbraw/zinc/87/98/13/555879813.db2.gz YCSZZUBJROMVEE-CQSZACIVSA-N 1 2 456.568 2.209 50 0 JEAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N[C@H](C)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C ZINC000022247775 555898074 /nfs/dbraw/zinc/89/80/74/555898074.db2.gz YDJGRCQEAKSLHE-MRXNPFEDSA-N 1 2 497.621 2.368 50 0 JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCc4ccco4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414701 555906189 /nfs/dbraw/zinc/90/61/89/555906189.db2.gz GFJWGLUHOHEBJN-OAQYLSRUSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCc4ccco4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414701 555906191 /nfs/dbraw/zinc/90/61/91/555906191.db2.gz GFJWGLUHOHEBJN-OAQYLSRUSA-N 1 2 488.504 2.500 50 0 biogenic JEAALO CCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 ZINC000015516074 555912373 /nfs/dbraw/zinc/91/23/73/555912373.db2.gz JPFRIRSJKCDJKE-UHFFFAOYSA-N 1 2 450.557 2.488 50 0 JEAALO CC(C)(CNC(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1)[NH+]1CCOCC1 ZINC000022327753 555922203 /nfs/dbraw/zinc/92/22/03/555922203.db2.gz JPMVYBWHILFCKG-UHFFFAOYSA-N 1 2 462.620 2.229 50 0 JEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 ZINC000012172100 555934034 /nfs/dbraw/zinc/93/40/34/555934034.db2.gz UAXWEFCKXOAAAP-UHFFFAOYSA-N 1 2 462.547 2.162 50 0 JEAALO C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c1 ZINC000012224268 555943877 /nfs/dbraw/zinc/94/38/77/555943877.db2.gz XOWWUMNLSOPVHF-GOSISDBHSA-N 1 2 458.584 2.411 50 0 JEAALO CCCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851429 555957640 /nfs/dbraw/zinc/95/76/40/555957640.db2.gz RWACMBJPTGJCRD-OAQYLSRUSA-N 1 2 470.545 2.450 50 0 JEAALO O=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022902554 555964708 /nfs/dbraw/zinc/96/47/08/555964708.db2.gz DRGOZTBSCCOJJH-GIJQJNRQSA-N 1 2 480.546 2.388 50 0 JEAALO O=C(C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000022915340 555969809 /nfs/dbraw/zinc/96/98/09/555969809.db2.gz LMXBJMUJZPBMOM-FQEVSTJZSA-N 1 2 495.605 2.009 50 0 JEAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCN(Cc2ccc(Cl)s2)CC1 ZINC000022931042 555984094 /nfs/dbraw/zinc/98/40/94/555984094.db2.gz BWPLYYSJWLPXMA-GOSISDBHSA-N 1 2 497.086 2.441 50 0 JEAALO Cc1cc(Br)c(NC(=O)CN2CC[NH+](CC(=O)NC3CC3)CC2)c(Br)c1 ZINC000022932702 555985518 /nfs/dbraw/zinc/98/55/18/555985518.db2.gz XCKQMFKIDBAVBR-UHFFFAOYSA-N 1 2 488.224 2.355 50 0 JEAALO CCOc1ccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022996687 555996254 /nfs/dbraw/zinc/99/62/54/555996254.db2.gz RZTVVXCBHHDOCN-UHFFFAOYSA-N 1 2 474.583 2.391 50 0 JEAALO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000023388697 556051284 /nfs/dbraw/zinc/05/12/84/556051284.db2.gz OPHVPGDGVAQRRG-QGZVFWFLSA-N 1 2 473.364 2.334 50 0 JEAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N4CCc5ccccc5C4)CC3)[nH]c(=O)c2c1C ZINC000023473073 556074287 /nfs/dbraw/zinc/07/42/87/556074287.db2.gz YFRARZKUYBHYPB-UHFFFAOYSA-N 1 2 451.596 2.304 50 0 JEAALO C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)C2=O ZINC000023701268 556084000 /nfs/dbraw/zinc/08/40/00/556084000.db2.gz HCNRQAHNOZHUHS-CJAUYULYSA-N 1 2 456.587 2.272 50 0 JEAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1 ZINC000023846942 556092433 /nfs/dbraw/zinc/09/24/33/556092433.db2.gz RHPVNKJWDSJXOY-UHFFFAOYSA-N 1 2 470.507 2.076 50 0 JEAALO C[C@]1(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1=O ZINC000023866578 556095132 /nfs/dbraw/zinc/09/51/32/556095132.db2.gz VBRYFCWJEIGHPY-XMMPIXPASA-N 1 2 482.562 2.064 50 0 JEAALO O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000023873034 556096208 /nfs/dbraw/zinc/09/62/08/556096208.db2.gz TXSDGKIUNMJZOL-LJQANCHMSA-N 1 2 479.002 2.150 50 0 JEAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cccc2cccnc21 ZINC000023909240 556100703 /nfs/dbraw/zinc/10/07/03/556100703.db2.gz TVUGQULIHKLKHA-UHFFFAOYSA-N 1 2 454.552 2.488 50 0 JEAALO CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023989585 556113796 /nfs/dbraw/zinc/11/37/96/556113796.db2.gz YSCVNMHPVKCSMT-QFIPXVFZSA-N 1 2 484.622 2.288 50 0 JEAALO COc1cc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000023995711 556115755 /nfs/dbraw/zinc/11/57/55/556115755.db2.gz UZFAHYHPRLMIAR-HSZRJFAPSA-N 1 2 497.592 2.045 50 0 JEAALO CN1c2ccccc2[C@@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000016742182 556156790 /nfs/dbraw/zinc/15/67/90/556156790.db2.gz GOPKTSPPKLOFTC-SANMLTNESA-N 1 2 459.502 2.191 50 0 JEAALO CC[NH+](CC)[C@H](CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccccc1Cl ZINC000025147217 556185845 /nfs/dbraw/zinc/18/58/45/556185845.db2.gz CTIDTOOPLGIVMI-GOSISDBHSA-N 1 2 450.948 2.231 50 0 JEAALO O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](C[C@@H](O)COC[C@@H]2CCCO2)CC1 ZINC000025479940 556217712 /nfs/dbraw/zinc/21/77/12/556217712.db2.gz KRZCQLJABXOTHL-CABCVRRESA-N 1 2 486.940 2.222 50 0 JEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000017155479 556228418 /nfs/dbraw/zinc/22/84/18/556228418.db2.gz QZBDAYUVTCUXRN-UHFFFAOYSA-N 1 2 483.598 2.031 50 0 JEAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(OC)c1OC ZINC000013062844 556258376 /nfs/dbraw/zinc/25/83/76/556258376.db2.gz MIVRMWBLRLYSBM-UHFFFAOYSA-N 1 2 465.572 2.342 50 0 JEAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(OC)c1OC ZINC000013062844 556258380 /nfs/dbraw/zinc/25/83/80/556258380.db2.gz MIVRMWBLRLYSBM-UHFFFAOYSA-N 1 2 465.572 2.342 50 0 JEAALO CC[NH+]1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1 ZINC000013075587 556277128 /nfs/dbraw/zinc/27/71/28/556277128.db2.gz IVCRMBNIQLWFEC-ROUUACIJSA-N 1 2 489.594 2.250 50 0 JEAALO CCCCN(C(=O)C[NH+]1CCN(c2cccc(C)c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000027382889 556277776 /nfs/dbraw/zinc/27/77/76/556277776.db2.gz IJOBUCONOLHLNQ-UHFFFAOYSA-N 1 2 470.618 2.039 50 0 JEAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)cc2)C[C@H](C)O1 ZINC000013102098 556302973 /nfs/dbraw/zinc/30/29/73/556302973.db2.gz NUKVLMCZDQXHGH-OYRHEFFESA-N 1 2 487.622 2.321 50 0 JEAALO Cn1cc[nH+]c1[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F ZINC000018236781 556314364 /nfs/dbraw/zinc/31/43/64/556314364.db2.gz ILLDVVPCOAWUCZ-HSZRJFAPSA-N 1 2 486.569 2.419 50 0 JEAALO COc1ccc(CCN(C)C(=O)COc2ccc(N3CCN(c4cccc[nH+]4)CC3)nn2)cc1OC ZINC000019114279 556331055 /nfs/dbraw/zinc/33/10/55/556331055.db2.gz SUPSJIAZMJDLQZ-UHFFFAOYSA-N 1 2 492.580 2.295 50 0 JEAALO O=C(CSc1nnc(NC[C@H]2CCCO2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000029644381 556354713 /nfs/dbraw/zinc/35/47/13/556354713.db2.gz ZKQPVFZNMXJSKC-GOSISDBHSA-N 1 2 463.629 2.370 50 0 JEAALO Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3cccs3)[NH+]3CCOCC3)C(=O)[C@H]2C)cc1 ZINC000029844661 556358788 /nfs/dbraw/zinc/35/87/88/556358788.db2.gz VMLOGRIDSYKUBN-MJGOQNOKSA-N 1 2 456.568 2.403 50 0 JEAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1cccc2ccccc21 ZINC000019821035 556391427 /nfs/dbraw/zinc/39/14/27/556391427.db2.gz ZXKBKNAPRHXIKO-VWLOTQADSA-N 1 2 485.588 2.318 50 0 JEAALO O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000031809061 556405907 /nfs/dbraw/zinc/40/59/07/556405907.db2.gz JRJJFWWECUNWHP-IBGZPJMESA-N 1 2 450.495 2.240 50 0 JEAALO COCCCN(C(=O)c1ccc(-n2cc[nH+]c2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000032926046 556542905 /nfs/dbraw/zinc/54/29/05/556542905.db2.gz TYBKBZWDBDGYNC-UHFFFAOYSA-N 1 2 474.521 2.036 50 0 JEAALO C[NH+]1CCN(C(=O)[C@H]2CN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)c3ccccc3O2)CC1 ZINC000032936575 556551536 /nfs/dbraw/zinc/55/15/36/556551536.db2.gz QLKOWNOCYDKWKB-OAQYLSRUSA-N 1 2 479.512 2.377 50 0 JEAALO O=C(NCc1cccnc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945540 563206364 /nfs/dbraw/zinc/20/63/64/563206364.db2.gz VOSUNPPOLFKIAI-OAQYLSRUSA-N 1 2 451.502 2.110 50 0 JEAALO Cc1ccccc1Cn1c(N2CC[NH+](Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952618 569593252 /nfs/dbraw/zinc/59/32/52/569593252.db2.gz VXMHNSQYPBBGFC-UHFFFAOYSA-N 1 2 462.529 2.241 50 0 JEAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000056952725 569593379 /nfs/dbraw/zinc/59/33/79/569593379.db2.gz UOLYTOXBWJXCPK-UHFFFAOYSA-N 1 2 466.492 2.072 50 0 JEAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952812 569593587 /nfs/dbraw/zinc/59/35/87/569593587.db2.gz PZVVXHXOUGYYTF-UHFFFAOYSA-N 1 2 462.529 2.127 50 0 JEAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4Cl)CC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000057381106 569599537 /nfs/dbraw/zinc/59/95/37/569599537.db2.gz MTCKCUFCHKUEJZ-UHFFFAOYSA-N 1 2 464.957 2.447 50 0 JEAALO 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O=C(c1ccc2c(c1)OCO2)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@H](O)COc2ccccc2)CCO1 ZINC000034691700 569646198 /nfs/dbraw/zinc/64/61/98/569646198.db2.gz JEZQKVRSYPBCAK-GMAHTHKFSA-N 1 2 468.550 2.408 50 0 JEAALO COc1cc(C(=O)N2CCN(C[C@H]3C[N@H+](Cc4cccs4)CCO3)CC2)cc(OC)c1OC ZINC000034691792 569646293 /nfs/dbraw/zinc/64/62/93/569646293.db2.gz FZVIKKGGRXEVRS-IBGZPJMESA-N 1 2 475.611 2.433 50 0 JEAALO COc1cc(C(=O)N2CCN(C[C@H]3C[N@@H+](Cc4cccs4)CCO3)CC2)cc(OC)c1OC ZINC000034691792 569646294 /nfs/dbraw/zinc/64/62/94/569646294.db2.gz FZVIKKGGRXEVRS-IBGZPJMESA-N 1 2 475.611 2.433 50 0 JEAALO COc1cc(C(=O)N2CC[NH+](C[C@H]3CN(Cc4cccs4)CCO3)CC2)cc(OC)c1OC ZINC000034691792 569646295 /nfs/dbraw/zinc/64/62/95/569646295.db2.gz FZVIKKGGRXEVRS-IBGZPJMESA-N 1 2 475.611 2.433 50 0 JEAALO COc1cccc(-c2cc(C(=O)N(CCC(=O)NCC[NH+]3CCOCC3)CC(C)C)no2)c1 ZINC000034922632 569672894 /nfs/dbraw/zinc/67/28/94/569672894.db2.gz PKPIJGXVTSYBQI-UHFFFAOYSA-N 1 2 458.559 2.287 50 0 JEAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000067204979 569677674 /nfs/dbraw/zinc/67/76/74/569677674.db2.gz NOAKLNPYTLBQSF-XMMPIXPASA-N 1 2 494.548 2.023 50 0 JEAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000067204979 569677675 /nfs/dbraw/zinc/67/76/75/569677675.db2.gz NOAKLNPYTLBQSF-XMMPIXPASA-N 1 2 494.548 2.023 50 0 JEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286166 569683694 /nfs/dbraw/zinc/68/36/94/569683694.db2.gz QSEVRXYJUCZOBK-SFHVURJKSA-N 1 2 480.359 2.459 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286166 569683695 /nfs/dbraw/zinc/68/36/95/569683695.db2.gz QSEVRXYJUCZOBK-SFHVURJKSA-N 1 2 480.359 2.459 50 0 JEAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCC2)CC1 ZINC000035398947 569689302 /nfs/dbraw/zinc/68/93/02/569689302.db2.gz RKJAJILYKMFUKX-UHFFFAOYSA-N 1 2 476.643 2.085 50 0 JEAALO O=C(c1nc(N2CCOCC2)ncc1Br)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072243423 569701044 /nfs/dbraw/zinc/70/10/44/569701044.db2.gz ZZVNYGFGEAXOBQ-UHFFFAOYSA-N 1 2 464.339 2.173 50 0 JEAALO CSCC[C@@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1OCC[NH+]1CCOCC1 ZINC000078714282 569706418 /nfs/dbraw/zinc/70/64/18/569706418.db2.gz KZZQFQHXRBYYCO-LJQANCHMSA-N 1 2 461.584 2.159 50 0 JEAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000095100965 569721652 /nfs/dbraw/zinc/72/16/52/569721652.db2.gz DNCJDTJFPHLXOO-DEOSSOPVSA-N 1 2 478.549 2.404 50 0 JEAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000095100965 569721653 /nfs/dbraw/zinc/72/16/53/569721653.db2.gz DNCJDTJFPHLXOO-DEOSSOPVSA-N 1 2 478.549 2.404 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000035911116 569726394 /nfs/dbraw/zinc/72/63/94/569726394.db2.gz NSYSJNBYXLWVAR-ILBGXUMGSA-N 1 2 450.583 2.011 50 0 JEAALO O=C(c1ccccc1)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926269 569729654 /nfs/dbraw/zinc/72/96/54/569729654.db2.gz FUXGLDJMNHMCNX-UHFFFAOYSA-N 1 2 476.556 2.194 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000035991058 569744175 /nfs/dbraw/zinc/74/41/75/569744175.db2.gz NTSPEZOPONGALQ-QFIPXVFZSA-N 1 2 489.569 2.492 50 0 JEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(C)C(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000035991059 569744213 /nfs/dbraw/zinc/74/42/13/569744213.db2.gz NTSPEZOPONGALQ-JOCHJYFZSA-N 1 2 489.569 2.492 50 0 JEAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(OC)cc3)NC(=O)N2C)CC1 ZINC000036003294 569746569 /nfs/dbraw/zinc/74/65/69/569746569.db2.gz ZEPULVYVZFWSQX-QFIPXVFZSA-N 1 2 487.601 2.336 50 0 JEAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(OC)cc3)NC(=O)N2C)CC1 ZINC000036003294 569746571 /nfs/dbraw/zinc/74/65/71/569746571.db2.gz ZEPULVYVZFWSQX-QFIPXVFZSA-N 1 2 487.601 2.336 50 0 JEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000036003292 569746623 /nfs/dbraw/zinc/74/66/23/569746623.db2.gz SFWDUOFIPRPGFD-JOCHJYFZSA-N 1 2 487.601 2.334 50 0 JEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000036003292 569746625 /nfs/dbraw/zinc/74/66/25/569746625.db2.gz SFWDUOFIPRPGFD-JOCHJYFZSA-N 1 2 487.601 2.334 50 0 JEAALO CCOC(=O)CCC(=O)N1CC[NH+]([C@H](C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036311964 569760001 /nfs/dbraw/zinc/76/00/01/569760001.db2.gz DSYZVQWDWHYXRJ-QHCPKHFHSA-N 1 2 459.543 2.400 50 0 JEAALO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000036391260 569774487 /nfs/dbraw/zinc/77/44/87/569774487.db2.gz PHPZZHVSYAHQEL-JOCHJYFZSA-N 1 2 485.544 2.176 50 0 JEAALO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000036391260 569774489 /nfs/dbraw/zinc/77/44/89/569774489.db2.gz PHPZZHVSYAHQEL-JOCHJYFZSA-N 1 2 485.544 2.176 50 0 JEAALO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000036391261 569774566 /nfs/dbraw/zinc/77/45/66/569774566.db2.gz PHPZZHVSYAHQEL-QFIPXVFZSA-N 1 2 485.544 2.176 50 0 JEAALO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000036391261 569774567 /nfs/dbraw/zinc/77/45/67/569774567.db2.gz PHPZZHVSYAHQEL-QFIPXVFZSA-N 1 2 485.544 2.176 50 0 JEAALO COc1ccc(C[NH+]2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CC2)c(OC)c1OC ZINC000036589738 569777103 /nfs/dbraw/zinc/77/71/03/569777103.db2.gz FBUVVXJKIYYXDL-LJQANCHMSA-N 1 2 482.537 2.147 50 0 JEAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)c2)CC1 ZINC000036811443 569780884 /nfs/dbraw/zinc/78/08/84/569780884.db2.gz ASNVCERZIPZMGO-SFHVURJKSA-N 1 2 486.594 2.013 50 0 JEAALO CC(C)c1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037513001 569792596 /nfs/dbraw/zinc/79/25/96/569792596.db2.gz YOHADOMYAZEMDX-UHFFFAOYSA-N 1 2 495.576 2.246 50 0 JEAALO COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[NH+]3CCN(c4ccccn4)CC3)c2[O-])CC1 ZINC000101373871 569794973 /nfs/dbraw/zinc/79/49/73/569794973.db2.gz DNYOZJUCMXORFW-UHFFFAOYSA-N 1 2 491.592 2.393 50 0 JEAALO O=c1occ(C[NH+]2CCSCC2)c([O-])c1CN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000101374683 569795052 /nfs/dbraw/zinc/79/50/52/569795052.db2.gz JTLCWDXHDSASDF-UHFFFAOYSA-N 1 2 463.575 2.230 50 0 JEAALO Cc1[nH+]ccn1CCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000040151686 569820045 /nfs/dbraw/zinc/82/00/45/569820045.db2.gz QCPPDBYPXQDRQE-IBGZPJMESA-N 1 2 468.583 2.434 50 0 JEAALO Cc1[nH+]ccn1CCCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000040151686 569820046 /nfs/dbraw/zinc/82/00/46/569820046.db2.gz QCPPDBYPXQDRQE-IBGZPJMESA-N 1 2 468.583 2.434 50 0 JEAALO Cc1[nH+]ccn1CCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000040151686 569820048 /nfs/dbraw/zinc/82/00/48/569820048.db2.gz QCPPDBYPXQDRQE-IBGZPJMESA-N 1 2 468.583 2.434 50 0 JEAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000102767596 569823203 /nfs/dbraw/zinc/82/32/03/569823203.db2.gz ZNGRROXWWVADQO-LSTDLKDCSA-N 1 2 454.662 2.439 50 0 JEAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000107913742 569857896 /nfs/dbraw/zinc/85/78/96/569857896.db2.gz OIADLBBNMWHXHK-SMTRIPRVSA-N 1 2 481.936 2.243 50 0 JEAALO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000107913742 569857897 /nfs/dbraw/zinc/85/78/97/569857897.db2.gz OIADLBBNMWHXHK-SMTRIPRVSA-N 1 2 481.936 2.243 50 0 JEAALO COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230137947 570045663 /nfs/dbraw/zinc/04/56/63/570045663.db2.gz NSYSJNBYXLWVAR-ZCYQVOJMSA-N 1 2 450.583 2.011 50 0 JEAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000248112476 570074343 /nfs/dbraw/zinc/07/43/43/570074343.db2.gz 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