smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC[NH+]2CCOCC2)Cc2cn(C)c3cccc1c23 ZINC000049171480 291113921 /nfs/dbraw/zinc/11/39/21/291113921.db2.gz FHMJNJWUGOKAFW-PMACEKPBSA-N 2 2 398.551 2.228 10 0 GEAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@H](c2ccc(Br)cc2)N2CCCC2)C1 ZINC000246535178 532541173 /nfs/dbraw/zinc/54/11/73/532541173.db2.gz LJQFVJRWEFZGCS-IRXDYDNUSA-N 2 2 396.329 2.033 10 0 GEAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@H](c2ccc(Br)cc2)N2CCCC2)C1 ZINC000246535178 532541178 /nfs/dbraw/zinc/54/11/78/532541178.db2.gz LJQFVJRWEFZGCS-IRXDYDNUSA-N 2 2 396.329 2.033 10 0 GEAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000246535178 532541183 /nfs/dbraw/zinc/54/11/83/532541183.db2.gz LJQFVJRWEFZGCS-IRXDYDNUSA-N 2 2 396.329 2.033 10 0 GEAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000246535178 532541184 /nfs/dbraw/zinc/54/11/84/532541184.db2.gz LJQFVJRWEFZGCS-IRXDYDNUSA-N 2 2 396.329 2.033 10 0 GEAELP O=C(C[NH2+][C@@H]1CCC[C@H]1[C@H]1COCC[NH2+]1)Nc1ccc(Br)cc1 ZINC000261987101 532581600 /nfs/dbraw/zinc/58/16/00/532581600.db2.gz SENDGEWXSOAVKV-BZUAXINKSA-N 2 2 382.302 2.134 10 0 GEAELP Clc1ccc2[nH+]c(N3CCOCC3)cc(NCC[NH+]3CCOCC3)c2c1 ZINC000253495300 206148666 /nfs/dbraw/zinc/14/86/66/206148666.db2.gz XMIVZIIPBDBASA-UHFFFAOYSA-N 2 2 376.888 2.469 10 0 GEAELP COc1cc(C[NH+]2CCCCCC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000039500319 205041740 /nfs/dbraw/zinc/04/17/40/205041740.db2.gz LURQPKYEQKHWEG-IBGZPJMESA-N 2 2 378.513 2.143 10 0 GEAELP Cc1ncsc1C[N@H+](C)C[C@H]1CC[NH+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254661 645366590 /nfs/dbraw/zinc/36/65/90/645366590.db2.gz HOWUCIXDLSOYMB-CYBMUJFWSA-N 2 2 378.464 2.274 10 0 GEAELP Cc1ncsc1C[N@@H+](C)C[C@H]1CC[NH+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254661 645366596 /nfs/dbraw/zinc/36/65/96/645366596.db2.gz HOWUCIXDLSOYMB-CYBMUJFWSA-N 2 2 378.464 2.274 10 0 GEAELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@H+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254661 645366598 /nfs/dbraw/zinc/36/65/98/645366598.db2.gz HOWUCIXDLSOYMB-CYBMUJFWSA-N 2 2 378.464 2.274 10 0 GEAELP Cc1ncsc1C[NH+](C)C[C@H]1CC[N@@H+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254661 645366602 /nfs/dbraw/zinc/36/66/02/645366602.db2.gz HOWUCIXDLSOYMB-CYBMUJFWSA-N 2 2 378.464 2.274 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261604229 645589399 /nfs/dbraw/zinc/58/93/99/645589399.db2.gz CLWLXTJLOYJDJP-YUTCNCBUSA-N 2 2 399.276 2.207 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261604229 645589406 /nfs/dbraw/zinc/58/94/06/645589406.db2.gz CLWLXTJLOYJDJP-YUTCNCBUSA-N 2 2 399.276 2.207 10 0 GEAELP C[NH+]1CCN(C(=O)C[NH2+][C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1 ZINC000098052700 570975486 /nfs/dbraw/zinc/97/54/86/570975486.db2.gz YAMSXCOVJUUMCT-FCHUYYIVSA-N 2 2 379.504 2.485 10 0 in-vitro GEAELP O[C@H]1C[NH2+]C[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccn1 ZINC000263315539 645660302 /nfs/dbraw/zinc/66/03/02/645660302.db2.gz ZKIYWMGZFIUGIN-YOEHRIQHSA-N 2 2 392.297 2.093 10 0 GEAELP C[N@H+](CC(=O)N1CCC[C@H](COc2ccc(F)cc2)C1)C1CC[NH+](C)CC1 ZINC000082114911 205388411 /nfs/dbraw/zinc/38/84/11/205388411.db2.gz CDIWVZBWMKZAKS-KRWDZBQOSA-N 2 2 377.504 2.469 10 0 GEAELP C[N@@H+](CC(=O)N1CCC[C@H](COc2ccc(F)cc2)C1)C1CC[NH+](C)CC1 ZINC000082114911 205388417 /nfs/dbraw/zinc/38/84/17/205388417.db2.gz CDIWVZBWMKZAKS-KRWDZBQOSA-N 2 2 377.504 2.469 10 0 GEAELP CCC[NH+]1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NCC)[nH+]cn3)C2)CC1 ZINC000065244976 534920161 /nfs/dbraw/zinc/92/01/61/534920161.db2.gz JFHDKJCFYNHSPK-SFHVURJKSA-N 2 2 388.560 2.459 10 0 GEAELP CCC[NH+]1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NCC)nc[nH+]3)C2)CC1 ZINC000065244976 534920165 /nfs/dbraw/zinc/92/01/65/534920165.db2.gz JFHDKJCFYNHSPK-SFHVURJKSA-N 2 2 388.560 2.459 10 0 GEAELP CC[C@H]1CN(C(=O)[C@@](C)([NH3+])c2ccc(Br)cc2)CC[N@@H+]1CCOC ZINC000261877314 645608018 /nfs/dbraw/zinc/60/80/18/645608018.db2.gz YNVABMWIWBIAQY-WMZOPIPTSA-N 2 2 398.345 2.192 10 0 GEAELP CC[C@H]1CN(C(=O)[C@@](C)([NH3+])c2ccc(Br)cc2)CC[N@H+]1CCOC ZINC000261877314 645608023 /nfs/dbraw/zinc/60/80/23/645608023.db2.gz YNVABMWIWBIAQY-WMZOPIPTSA-N 2 2 398.345 2.192 10 0 GEAELP O=C(C[NH2+][C@@H]1CCC[C@H]1[C@@H]1COCC[NH2+]1)Nc1ccc(Br)cc1 ZINC000261987104 532581136 /nfs/dbraw/zinc/58/11/36/532581136.db2.gz SENDGEWXSOAVKV-OAGGEKHMSA-N 2 2 382.302 2.134 10 0 GEAELP CCOc1ccc2nc(C[N@@H+]3CC[C@@H]([NH+]4CCC(O)CC4)[C@H](O)C3)ccc2c1 ZINC000012314882 204396450 /nfs/dbraw/zinc/39/64/50/204396450.db2.gz KKOKVNHKGJZFNT-FGZHOGPDSA-N 2 2 385.508 2.025 10 0 GEAELP CCOc1ccc2nc(C[N@H+]3CC[C@@H]([NH+]4CCC(O)CC4)[C@H](O)C3)ccc2c1 ZINC000012314882 204396454 /nfs/dbraw/zinc/39/64/54/204396454.db2.gz KKOKVNHKGJZFNT-FGZHOGPDSA-N 2 2 385.508 2.025 10 0 GEAELP Cc1cc(C)n(-c2cccc(C[NH+]3CCC4(CC3)C(=O)NCCC[N@H+]4C)c2)n1 ZINC000067672935 205253126 /nfs/dbraw/zinc/25/31/26/205253126.db2.gz IPGJIGYFWCQZAJ-UHFFFAOYSA-N 2 2 381.524 2.275 10 0 GEAELP Cc1cc(C)n(-c2cccc(C[NH+]3CCC4(CC3)C(=O)NCCC[N@@H+]4C)c2)n1 ZINC000067672935 205253131 /nfs/dbraw/zinc/25/31/31/205253131.db2.gz IPGJIGYFWCQZAJ-UHFFFAOYSA-N 2 2 381.524 2.275 10 0 GEAELP CCC[NH+]1CCN(C(=O)CC[C@H]2CCCN(c3cc(NCC)[nH+]cn3)C2)CC1 ZINC000065244977 534920051 /nfs/dbraw/zinc/92/00/51/534920051.db2.gz JFHDKJCFYNHSPK-GOSISDBHSA-N 2 2 388.560 2.459 10 0 GEAELP CCC[NH+]1CCN(C(=O)CC[C@H]2CCCN(c3cc(NCC)nc[nH+]3)C2)CC1 ZINC000065244977 534920061 /nfs/dbraw/zinc/92/00/61/534920061.db2.gz JFHDKJCFYNHSPK-GOSISDBHSA-N 2 2 388.560 2.459 10 0 GEAELP CC[C@@H]1CN(Cc2c[nH+]c3ccc(Br)cn23)CC[N@@H+]1C[C@@H](C)O ZINC000120687086 531990735 /nfs/dbraw/zinc/99/07/35/531990735.db2.gz XSARUTITYJHDIS-UKRRQHHQSA-N 2 2 381.318 2.374 10 0 GEAELP CC[C@@H]1CN(Cc2c[nH+]c3ccc(Br)cn23)CC[N@H+]1C[C@@H](C)O ZINC000120687086 531990739 /nfs/dbraw/zinc/99/07/39/531990739.db2.gz XSARUTITYJHDIS-UKRRQHHQSA-N 2 2 381.318 2.374 10 0 GEAELP C[NH+](CCc1ccccn1)[C@@H]1CCCN(C(=O)C[N@@H+](C)Cc2ccncc2)C1 ZINC000011661879 204349693 /nfs/dbraw/zinc/34/96/93/204349693.db2.gz JSPIMZBXVYFRNK-OAQYLSRUSA-N 2 2 381.524 2.074 10 0 GEAELP C[NH+](CCc1ccccn1)[C@@H]1CCCN(C(=O)C[N@H+](C)Cc2ccncc2)C1 ZINC000011661879 204349696 /nfs/dbraw/zinc/34/96/96/204349696.db2.gz JSPIMZBXVYFRNK-OAQYLSRUSA-N 2 2 381.524 2.074 10 0 GEAELP C[NH+](CC(=O)N1CCC[C@@H]([N@H+](C)CCc2ccccn2)C1)Cc1ccncc1 ZINC000011661879 204349699 /nfs/dbraw/zinc/34/96/99/204349699.db2.gz JSPIMZBXVYFRNK-OAQYLSRUSA-N 2 2 381.524 2.074 10 0 GEAELP C[NH+](CC(=O)N1CCC[C@@H]([N@@H+](C)CCc2ccccn2)C1)Cc1ccncc1 ZINC000011661879 204349702 /nfs/dbraw/zinc/34/97/02/204349702.db2.gz JSPIMZBXVYFRNK-OAQYLSRUSA-N 2 2 381.524 2.074 10 0 GEAELP COc1cccc(C[N@@H+]2CCc3c(cc(C(=O)N4CCC[NH+](C)CC4)n3C)C2)c1 ZINC000065210958 205220027 /nfs/dbraw/zinc/22/00/27/205220027.db2.gz HXMMHENBAFXQLY-UHFFFAOYSA-N 2 2 396.535 2.370 10 0 GEAELP COc1cccc(C[N@H+]2CCc3c(cc(C(=O)N4CCC[NH+](C)CC4)n3C)C2)c1 ZINC000065210958 205220031 /nfs/dbraw/zinc/22/00/31/205220031.db2.gz HXMMHENBAFXQLY-UHFFFAOYSA-N 2 2 396.535 2.370 10 0 GEAELP COc1cccc(C[NH+]2CCc3c(cc(C(=O)N4CCC[N@H+](C)CC4)n3C)C2)c1 ZINC000065210958 205220033 /nfs/dbraw/zinc/22/00/33/205220033.db2.gz HXMMHENBAFXQLY-UHFFFAOYSA-N 2 2 396.535 2.370 10 0 GEAELP COc1cccc(C[NH+]2CCc3c(cc(C(=O)N4CCC[N@@H+](C)CC4)n3C)C2)c1 ZINC000065210958 205220038 /nfs/dbraw/zinc/22/00/38/205220038.db2.gz HXMMHENBAFXQLY-UHFFFAOYSA-N 2 2 396.535 2.370 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261604225 645589113 /nfs/dbraw/zinc/58/91/13/645589113.db2.gz CLWLXTJLOYJDJP-IACUBPJLSA-N 2 2 399.276 2.207 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261604225 645589118 /nfs/dbraw/zinc/58/91/18/645589118.db2.gz CLWLXTJLOYJDJP-IACUBPJLSA-N 2 2 399.276 2.207 10 0 GEAELP CCOc1ccc([C@H]2[NH2+][C@](CO)(c3ccccc3)[C@H]3C[N@H+](C)C[C@H]32)cc1CO ZINC000065455291 205235289 /nfs/dbraw/zinc/23/52/89/205235289.db2.gz CTZZQIDPBFNLCJ-IRMYBRCSSA-N 2 2 382.504 2.288 10 0 GEAELP CCOc1ccc([C@H]2[NH2+][C@](CO)(c3ccccc3)[C@H]3C[N@@H+](C)C[C@H]32)cc1CO ZINC000065455291 205235293 /nfs/dbraw/zinc/23/52/93/205235293.db2.gz CTZZQIDPBFNLCJ-IRMYBRCSSA-N 2 2 382.504 2.288 10 0 GEAELP C[C@H](c1ccccc1)[N@@H+]1CC[C@H]([NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)C1 ZINC000328626108 206235385 /nfs/dbraw/zinc/23/53/85/206235385.db2.gz LJIUDQDUAMAAHA-DCZASFAJSA-N 2 2 381.524 2.365 10 0 GEAELP C[C@H](c1ccccc1)[N@H+]1CC[C@H]([NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)C1 ZINC000328626108 206235389 /nfs/dbraw/zinc/23/53/89/206235389.db2.gz LJIUDQDUAMAAHA-DCZASFAJSA-N 2 2 381.524 2.365 10 0 GEAELP CC[NH+]1CCN(C(=O)[C@H]2C[C@@](C)(C(=O)OC)[N@H+](C)[C@H]2c2ccccc2C)CC1 ZINC000012578087 570682999 /nfs/dbraw/zinc/68/29/99/570682999.db2.gz STVAFTDJEDCRJY-IPJJNNNSSA-N 2 2 387.524 2.084 10 0 GEAELP CC[NH+]1CCN(C(=O)[C@H]2C[C@@](C)(C(=O)OC)[N@@H+](C)[C@H]2c2ccccc2C)CC1 ZINC000012578087 570683002 /nfs/dbraw/zinc/68/30/02/570683002.db2.gz STVAFTDJEDCRJY-IPJJNNNSSA-N 2 2 387.524 2.084 10 0 GEAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@H](c2ccc(Br)cc2)N2CCCC2)C1 ZINC000246535194 532541561 /nfs/dbraw/zinc/54/15/61/532541561.db2.gz LJQFVJRWEFZGCS-SJORKVTESA-N 2 2 396.329 2.033 10 0 GEAELP C[N@H+]1CCO[C@H](CNC(=O)[C@H](c2ccc(Br)cc2)N2CCCC2)C1 ZINC000246535194 532541563 /nfs/dbraw/zinc/54/15/63/532541563.db2.gz LJQFVJRWEFZGCS-SJORKVTESA-N 2 2 396.329 2.033 10 0 GEAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000246535194 532541568 /nfs/dbraw/zinc/54/15/68/532541568.db2.gz LJQFVJRWEFZGCS-SJORKVTESA-N 2 2 396.329 2.033 10 0 GEAELP C[N@H+]1CCO[C@H](CNC(=O)[C@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000246535194 532541576 /nfs/dbraw/zinc/54/15/76/532541576.db2.gz LJQFVJRWEFZGCS-SJORKVTESA-N 2 2 396.329 2.033 10 0 GEAELP C[NH+]1CCN(c2cc(NCC[NH+]3CCOCC3)c3cc(Cl)ccc3[nH+]2)CC1 ZINC000253495286 209042643 /nfs/dbraw/zinc/04/26/43/209042643.db2.gz VADDTMYXVBSMFL-UHFFFAOYSA-N 3 2 389.931 2.384 10 0 GEAELP C[NH+]1CCN(c2cc(NCCN3CCOCC3)c3cc(Cl)ccc3[nH+]2)CC1 ZINC000253495286 209042651 /nfs/dbraw/zinc/04/26/51/209042651.db2.gz VADDTMYXVBSMFL-UHFFFAOYSA-N 2 2 389.931 2.384 10 0 GEAELP C[NH+]1CCC([NH+]2CCN(C(=O)CCc3cc4ccccc4[nH]c3=O)CC2)CC1 ZINC000065245410 222114098 /nfs/dbraw/zinc/11/40/98/222114098.db2.gz FTYKDZOFYZJWND-UHFFFAOYSA-N 2 2 382.508 2.111 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000601325258 653086538 /nfs/dbraw/zinc/08/65/38/653086538.db2.gz BFTKRSQESRWXKK-RYUDHWBXSA-N 2 2 387.265 2.065 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000601325258 653086542 /nfs/dbraw/zinc/08/65/42/653086542.db2.gz BFTKRSQESRWXKK-RYUDHWBXSA-N 2 2 387.265 2.065 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325256 653086662 /nfs/dbraw/zinc/08/66/62/653086662.db2.gz BFTKRSQESRWXKK-NEPJUHHUSA-N 2 2 387.265 2.065 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325256 653086663 /nfs/dbraw/zinc/08/66/63/653086663.db2.gz BFTKRSQESRWXKK-NEPJUHHUSA-N 2 2 387.265 2.065 10 0 GEAELP O[C@@H](COc1ccc(C[NH+]2CCOCC2)cc1)C[N@@H+]1CCc2ccccc2C1 ZINC000015075297 207046004 /nfs/dbraw/zinc/04/60/04/207046004.db2.gz MTCTZZLMLFXYRH-JOCHJYFZSA-N 2 2 382.504 2.317 10 0 GEAELP O[C@@H](COc1ccc(C[NH+]2CCOCC2)cc1)C[N@H+]1CCc2ccccc2C1 ZINC000015075297 207046006 /nfs/dbraw/zinc/04/60/06/207046006.db2.gz MTCTZZLMLFXYRH-JOCHJYFZSA-N 2 2 382.504 2.317 10 0 GEAELP Cc1ncsc1C[N@H+](C)C[C@@H]1CC[NH+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254647 645366522 /nfs/dbraw/zinc/36/65/22/645366522.db2.gz HOWUCIXDLSOYMB-ZDUSSCGKSA-N 2 2 378.464 2.274 10 0 GEAELP Cc1ncsc1C[N@@H+](C)C[C@@H]1CC[NH+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254647 645366527 /nfs/dbraw/zinc/36/65/27/645366527.db2.gz HOWUCIXDLSOYMB-ZDUSSCGKSA-N 2 2 378.464 2.274 10 0 GEAELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@H+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254647 645366534 /nfs/dbraw/zinc/36/65/34/645366534.db2.gz HOWUCIXDLSOYMB-ZDUSSCGKSA-N 2 2 378.464 2.274 10 0 GEAELP Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@@H+](CCCNC(=O)C(F)(F)F)C1 ZINC000195254647 645366537 /nfs/dbraw/zinc/36/65/37/645366537.db2.gz HOWUCIXDLSOYMB-ZDUSSCGKSA-N 2 2 378.464 2.274 10 0 GEAELP CCCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014534139 207023615 /nfs/dbraw/zinc/02/36/15/207023615.db2.gz PGLIRWHPULEZLL-QGZVFWFLSA-N 2 2 399.539 2.229 10 0 GEAELP CC[NH+](CC)CC[NH2+][C@H]1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 ZINC000020454947 207195305 /nfs/dbraw/zinc/19/53/05/207195305.db2.gz PJBJRVOHWBIKTE-IBGZPJMESA-N 2 2 397.567 2.422 10 0 GEAELP C[N@H+](CCn1cc(C(=O)N2CC[NH+](C)CC2)nn1)Cc1cc2ccccc2s1 ZINC000299755312 209083238 /nfs/dbraw/zinc/08/32/38/209083238.db2.gz GVKARZZXZWZIDA-UHFFFAOYSA-N 2 2 398.536 2.012 10 0 GEAELP C[N@@H+](CCn1cc(C(=O)N2CC[NH+](C)CC2)nn1)Cc1cc2ccccc2s1 ZINC000299755312 209083242 /nfs/dbraw/zinc/08/32/42/209083242.db2.gz GVKARZZXZWZIDA-UHFFFAOYSA-N 2 2 398.536 2.012 10 0 GEAELP C[C@@H]([NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1)c1cccc(Br)c1 ZINC000182573138 532315104 /nfs/dbraw/zinc/31/51/04/532315104.db2.gz WGTGBKVAPYZDON-CQSZACIVSA-N 2 2 398.345 2.327 10 0 GEAELP CCCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H]([NH2+]C1CCCCC1)C2 ZINC000014540069 207023571 /nfs/dbraw/zinc/02/35/71/207023571.db2.gz CRZAPYDMQQUPRV-GOSISDBHSA-N 2 2 387.572 2.460 10 0 GEAELP CNc1nc(C(=O)N2CCC[C@H](c3[nH+]ccn3CCC[NH+](C)C)C2)cs1 ZINC000095529447 208230922 /nfs/dbraw/zinc/23/09/22/208230922.db2.gz OVLAFZVDWXSTDM-AWEZNQCLSA-N 2 2 376.530 2.353 10 0 GEAELP COc1cccc(C[N@@H+]2CCC[C@]3(CCN(C(=O)Cn4cc[nH+]c4)C3)C2)c1OC ZINC000011936041 570593626 /nfs/dbraw/zinc/59/36/26/570593626.db2.gz ZKODUHMNHLGUKT-QFIPXVFZSA-N 2 2 398.507 2.415 10 0 GEAELP COc1cccc(C[N@H+]2CCC[C@]3(CCN(C(=O)Cn4cc[nH+]c4)C3)C2)c1OC ZINC000011936041 570593630 /nfs/dbraw/zinc/59/36/30/570593630.db2.gz ZKODUHMNHLGUKT-QFIPXVFZSA-N 2 2 398.507 2.415 10 0 GEAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000135154964 532267981 /nfs/dbraw/zinc/26/79/81/532267981.db2.gz LJQFVJRWEFZGCS-DLBZAZTESA-N 2 2 396.329 2.033 10 0 GEAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000135154964 532267987 /nfs/dbraw/zinc/26/79/87/532267987.db2.gz LJQFVJRWEFZGCS-DLBZAZTESA-N 2 2 396.329 2.033 10 0 GEAELP O[C@@H](C[NH2+]Cc1cncc(Br)c1)C[N@@H+]1CCc2ccccc2C1 ZINC000186587522 532341380 /nfs/dbraw/zinc/34/13/80/532341380.db2.gz WVFXUCKGKPLXAR-SFHVURJKSA-N 2 2 376.298 2.353 10 0 GEAELP O[C@@H](C[NH2+]Cc1cncc(Br)c1)C[N@H+]1CCc2ccccc2C1 ZINC000186587522 532341381 /nfs/dbraw/zinc/34/13/81/532341381.db2.gz WVFXUCKGKPLXAR-SFHVURJKSA-N 2 2 376.298 2.353 10 0 GEAELP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644319 206238009 /nfs/dbraw/zinc/23/80/09/206238009.db2.gz ZCFGUCXGIUZOKU-HOQQESESSA-N 2 2 381.524 2.050 10 0 GEAELP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644319 206238014 /nfs/dbraw/zinc/23/80/14/206238014.db2.gz ZCFGUCXGIUZOKU-HOQQESESSA-N 2 2 381.524 2.050 10 0 GEAELP O=c1cc(C[NH+]2CCCCC2)nc(N2CC[NH+](Cc3ccccc3F)CC2)[nH]1 ZINC000035925344 570479625 /nfs/dbraw/zinc/47/96/25/570479625.db2.gz NKFLTZMKBCPXII-UHFFFAOYSA-N 2 2 385.487 2.217 10 0 GEAELP CNc1nc(C(=O)N2CCC[C@@H](c3[nH+]ccn3CCC[NH+](C)C)C2)cs1 ZINC000095529448 208230271 /nfs/dbraw/zinc/23/02/71/208230271.db2.gz OVLAFZVDWXSTDM-CQSZACIVSA-N 2 2 376.530 2.353 10 0 GEAELP C[NH+](C)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)C[NH+](C)C)ccc3o2)cc1 ZINC000005508949 570443494 /nfs/dbraw/zinc/44/34/94/570443494.db2.gz HXFRQMBQYBIFJD-UHFFFAOYSA-N 2 2 395.463 2.495 10 0 GEAELP C[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644317 206238056 /nfs/dbraw/zinc/23/80/56/206238056.db2.gz ZCFGUCXGIUZOKU-FDGCKHTNSA-N 2 2 381.524 2.050 10 0 GEAELP C[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644317 206238060 /nfs/dbraw/zinc/23/80/60/206238060.db2.gz ZCFGUCXGIUZOKU-FDGCKHTNSA-N 2 2 381.524 2.050 10 0 GEAELP O=C1CC[N@H+](C2CC[NH+](Cc3c[nH]nc3-c3ccc(F)cc3F)CC2)CCN1 ZINC000020785772 207214620 /nfs/dbraw/zinc/21/46/20/207214620.db2.gz SLFKHMUPVXRFMD-UHFFFAOYSA-N 2 2 389.450 2.141 10 0 GEAELP O=C1CC[N@@H+](C2CC[NH+](Cc3c[nH]nc3-c3ccc(F)cc3F)CC2)CCN1 ZINC000020785772 207214624 /nfs/dbraw/zinc/21/46/24/207214624.db2.gz SLFKHMUPVXRFMD-UHFFFAOYSA-N 2 2 389.450 2.141 10 0 GEAELP [NH3+]C[C@@H]1C[N@H+](CC(=O)Nc2ccc(Br)cn2)C[C@H]1c1ccccc1 ZINC000261790230 645600282 /nfs/dbraw/zinc/60/02/82/645600282.db2.gz QAIDNNVMBKGUIR-ZBFHGGJFSA-N 2 2 389.297 2.457 10 0 GEAELP [NH3+]C[C@@H]1C[N@@H+](CC(=O)Nc2ccc(Br)cn2)C[C@H]1c1ccccc1 ZINC000261790230 645600284 /nfs/dbraw/zinc/60/02/84/645600284.db2.gz QAIDNNVMBKGUIR-ZBFHGGJFSA-N 2 2 389.297 2.457 10 0 GEAELP O[C@@H]1C[NH2+]C[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccn1 ZINC000263315538 645660445 /nfs/dbraw/zinc/66/04/45/645660445.db2.gz ZKIYWMGZFIUGIN-WMLDXEAASA-N 2 2 392.297 2.093 10 0 GEAELP CCCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H]([NH+]1CCC(C)CC1)C2 ZINC000014749247 210127529 /nfs/dbraw/zinc/12/75/29/210127529.db2.gz NZZMNDCPYBSYIO-SFHVURJKSA-N 2 2 387.572 2.270 10 0 GEAELP C[C@H]([NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1)c1cccc(Br)c1 ZINC000182573121 532315222 /nfs/dbraw/zinc/31/52/22/532315222.db2.gz WGTGBKVAPYZDON-AWEZNQCLSA-N 2 2 398.345 2.327 10 0 GEAELP O=C(C[NH2+][C@@H]1CCC[C@@H]1[C@H]1COCC[NH2+]1)Nc1ccc(Br)cc1 ZINC000261987096 532581286 /nfs/dbraw/zinc/58/12/86/532581286.db2.gz SENDGEWXSOAVKV-ARFHVFGLSA-N 2 2 382.302 2.134 10 0 GEAELP Cc1nc(N)sc1C(=O)N1CCC[C@@H](c2[nH+]ccn2CCC[NH+](C)C)C1 ZINC000095524724 211271020 /nfs/dbraw/zinc/27/10/20/211271020.db2.gz HFNMHQMIQONYDU-CQSZACIVSA-N 2 2 376.530 2.202 10 0 GEAELP CC[C@@H]1CN(C(=O)[C@](C)([NH3+])c2ccc(Br)cc2)CC[N@@H+]1CCOC ZINC000261877312 645607816 /nfs/dbraw/zinc/60/78/16/645607816.db2.gz YNVABMWIWBIAQY-SJLPKXTDSA-N 2 2 398.345 2.192 10 0 GEAELP CC[C@@H]1CN(C(=O)[C@](C)([NH3+])c2ccc(Br)cc2)CC[N@H+]1CCOC ZINC000261877312 645607826 /nfs/dbraw/zinc/60/78/26/645607826.db2.gz YNVABMWIWBIAQY-SJLPKXTDSA-N 2 2 398.345 2.192 10 0 GEAELP Cn1cc[nH+]c1CN(Cc1c(Br)cnn1C)[C@H]1CC12CC[NH2+]CC2 ZINC000261755565 532577355 /nfs/dbraw/zinc/57/73/55/532577355.db2.gz CMMWYAYHZILUGP-HNNXBMFYSA-N 2 2 393.333 2.060 10 0 GEAELP O=C(C[NH2+][C@@H]1CCC[C@@H]1[C@@H]1COCC[NH2+]1)Nc1ccc(Br)cc1 ZINC000261987107 532581240 /nfs/dbraw/zinc/58/12/40/532581240.db2.gz SENDGEWXSOAVKV-XHSDSOJGSA-N 2 2 382.302 2.134 10 0 GEAELP C[C@@H](c1ccccc1)[N@@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)C1 ZINC000328626110 209149288 /nfs/dbraw/zinc/14/92/88/209149288.db2.gz LJIUDQDUAMAAHA-FDGCKHTNSA-N 2 2 381.524 2.365 10 0 GEAELP C[C@@H](c1ccccc1)[N@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)C1 ZINC000328626110 209149293 /nfs/dbraw/zinc/14/92/93/209149293.db2.gz LJIUDQDUAMAAHA-FDGCKHTNSA-N 2 2 381.524 2.365 10 0 GEAELP C[C@H](c1ccccc1)[N@@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)C1 ZINC000328626112 209147947 /nfs/dbraw/zinc/14/79/47/209147947.db2.gz LJIUDQDUAMAAHA-HOQQESESSA-N 2 2 381.524 2.365 10 0 GEAELP C[C@H](c1ccccc1)[N@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)C1 ZINC000328626112 209147951 /nfs/dbraw/zinc/14/79/51/209147951.db2.gz LJIUDQDUAMAAHA-HOQQESESSA-N 2 2 381.524 2.365 10 0 GEAELP C[NH+](C)CCn1cc[nH+]c1C1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1 ZINC000095526117 211271416 /nfs/dbraw/zinc/27/14/16/211271416.db2.gz FGNPAGXNGXTNLP-LJQANCHMSA-N 2 2 382.508 2.402 10 0 GEAELP CC[N@@H+]1CCC[C@H]1CN(Cc1[nH]c[nH+]c1C)CC1CC[NH+](CCOC)CC1 ZINC000022914089 570571312 /nfs/dbraw/zinc/57/13/12/570571312.db2.gz UDYVUASOAGWRKU-FQEVSTJZSA-N 3 2 377.577 2.363 10 0 GEAELP CC[N@H+]1CCC[C@H]1CN(Cc1[nH]c[nH+]c1C)CC1CC[NH+](CCOC)CC1 ZINC000022914089 570571315 /nfs/dbraw/zinc/57/13/15/570571315.db2.gz UDYVUASOAGWRKU-FQEVSTJZSA-N 3 2 377.577 2.363 10 0 GEAELP O=C(CN1CC[NH+](C[C@H]2CCC[NH2+]C2)CC1)Nc1ccc(Br)cc1 ZINC000261917240 645611746 /nfs/dbraw/zinc/61/17/46/645611746.db2.gz JYWAAZOPSWRARJ-HNNXBMFYSA-N 2 2 395.345 2.005 10 0 GEAELP O[C@@H]1C[NH2+]C[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccn1 ZINC000263315537 645660315 /nfs/dbraw/zinc/66/03/15/645660315.db2.gz ZKIYWMGZFIUGIN-RHSMWYFYSA-N 2 2 392.297 2.093 10 0 GEAELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CC(=O)Nc1ccc(Br)cn1 ZINC000178749327 532211637 /nfs/dbraw/zinc/21/16/37/532211637.db2.gz OBVNCAKAAHTSDT-CQSZACIVSA-N 2 2 378.274 2.452 10 0 GEAELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CC(=O)Nc1ccc(Br)cn1 ZINC000178749327 532211644 /nfs/dbraw/zinc/21/16/44/532211644.db2.gz OBVNCAKAAHTSDT-CQSZACIVSA-N 2 2 378.274 2.452 10 0 GEAELP C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)[C@H](O)C2CCCCC2)CC1 ZINC000095505807 211257599 /nfs/dbraw/zinc/25/75/99/211257599.db2.gz MZKPDKCYCXVZMM-LJQANCHMSA-N 2 2 376.545 2.482 10 0 GEAELP CC[NH+](CC)CC[NH2+][C@@H]1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 ZINC000020454945 210336966 /nfs/dbraw/zinc/33/69/66/210336966.db2.gz PJBJRVOHWBIKTE-LJQANCHMSA-N 2 2 397.567 2.422 10 0 GEAELP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CC[NH+](C(C)C)CC3)C2)nc[nH+]1 ZINC000065245057 535521171 /nfs/dbraw/zinc/52/11/71/535521171.db2.gz QCVBNCDDVVCIPK-SFHVURJKSA-N 2 2 388.560 2.458 10 0 GEAELP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CC[NH+](C(C)C)CC3)C2)[nH+]cn1 ZINC000065245057 535521174 /nfs/dbraw/zinc/52/11/74/535521174.db2.gz QCVBNCDDVVCIPK-SFHVURJKSA-N 2 2 388.560 2.458 10 0 GEAELP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2CC[NH+](CCO)CC2)n1 ZINC000006086204 570240191 /nfs/dbraw/zinc/24/01/91/570240191.db2.gz NPIRBWFJAUTQSO-UHFFFAOYSA-N 2 2 377.558 2.264 10 0 GEAELP O=C(C[N@@H+]1CC[C@H](c2ccccc2)C1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000014950118 210131984 /nfs/dbraw/zinc/13/19/84/210131984.db2.gz YWGAZWNBNXWPAQ-FQEVSTJZSA-N 2 2 380.492 2.024 10 0 GEAELP O=C(C[N@H+]1CC[C@H](c2ccccc2)C1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000014950118 210131989 /nfs/dbraw/zinc/13/19/89/210131989.db2.gz YWGAZWNBNXWPAQ-FQEVSTJZSA-N 2 2 380.492 2.024 10 0 GEAELP O=C(CN1CC[NH+](C[C@@H]2CCC[NH2+]C2)CC1)Nc1ccc(Br)cc1 ZINC000261917241 645611563 /nfs/dbraw/zinc/61/15/63/645611563.db2.gz JYWAAZOPSWRARJ-OAHLLOKOSA-N 2 2 395.345 2.005 10 0 GEAELP Cn1cc[nH+]c1CN(Cc1c(Br)cnn1C)[C@@H]1CC12CC[NH2+]CC2 ZINC000261755569 532577237 /nfs/dbraw/zinc/57/72/37/532577237.db2.gz CMMWYAYHZILUGP-OAHLLOKOSA-N 2 2 393.333 2.060 10 0 GEAELP O=C1CC[N@H+](Cc2cc3n(n2)CCC[NH+](CCCc2ccccc2)C3)CCN1 ZINC000072122598 222209002 /nfs/dbraw/zinc/20/90/02/222209002.db2.gz SPDCAYZYOODSMH-UHFFFAOYSA-N 2 2 381.524 2.044 10 0 GEAELP O=C1CC[N@@H+](Cc2cc3n(n2)CCC[NH+](CCCc2ccccc2)C3)CCN1 ZINC000072122598 222209005 /nfs/dbraw/zinc/20/90/05/222209005.db2.gz SPDCAYZYOODSMH-UHFFFAOYSA-N 2 2 381.524 2.044 10 0 GEAELP O=C1CC[NH+](Cc2cc3n(n2)CCC[N@H+](CCCc2ccccc2)C3)CCN1 ZINC000072122598 222209009 /nfs/dbraw/zinc/20/90/09/222209009.db2.gz SPDCAYZYOODSMH-UHFFFAOYSA-N 2 2 381.524 2.044 10 0 GEAELP O=C1CC[NH+](Cc2cc3n(n2)CCC[N@@H+](CCCc2ccccc2)C3)CCN1 ZINC000072122598 222209012 /nfs/dbraw/zinc/20/90/12/222209012.db2.gz SPDCAYZYOODSMH-UHFFFAOYSA-N 2 2 381.524 2.044 10 0 GEAELP Cc1nc(N)sc1C(=O)N1CCC[C@H](c2[nH+]ccn2CCC[NH+](C)C)C1 ZINC000095524723 222348527 /nfs/dbraw/zinc/34/85/27/222348527.db2.gz HFNMHQMIQONYDU-AWEZNQCLSA-N 2 2 376.530 2.202 10 0 GEAELP CCNc1cc(N2CCC[C@H](CCC(=O)N3CC[NH+](C(C)C)CC3)C2)nc[nH+]1 ZINC000065245056 535521269 /nfs/dbraw/zinc/52/12/69/535521269.db2.gz QCVBNCDDVVCIPK-GOSISDBHSA-N 2 2 388.560 2.458 10 0 GEAELP CCNc1cc(N2CCC[C@H](CCC(=O)N3CC[NH+](C(C)C)CC3)C2)[nH+]cn1 ZINC000065245056 535521277 /nfs/dbraw/zinc/52/12/77/535521277.db2.gz QCVBNCDDVVCIPK-GOSISDBHSA-N 2 2 388.560 2.458 10 0 GEAELP CCc1c[nH+]c(C)nc1N1CCC([NH+]2CCN(C(=O)c3ccc[nH]3)CC2)CC1 ZINC000096137477 536020548 /nfs/dbraw/zinc/02/05/48/536020548.db2.gz WKYJHSQSLMCZOP-UHFFFAOYSA-N 2 2 382.512 2.102 10 0 GEAELP O[C@H]1C[NH2+]C[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccn1 ZINC000263315536 645660543 /nfs/dbraw/zinc/66/05/43/645660543.db2.gz ZKIYWMGZFIUGIN-PBHICJAKSA-N 2 2 392.297 2.093 10 0 GEAELP CC[C@H]1CN(Cc2c[nH+]c3ccc(Br)cn23)CC[N@@H+]1C[C@@H](C)O ZINC000120687233 531990582 /nfs/dbraw/zinc/99/05/82/531990582.db2.gz XSARUTITYJHDIS-HIFRSBDPSA-N 2 2 381.318 2.374 10 0 GEAELP CC[C@H]1CN(Cc2c[nH+]c3ccc(Br)cn23)CC[N@H+]1C[C@@H](C)O ZINC000120687233 531990586 /nfs/dbraw/zinc/99/05/86/531990586.db2.gz XSARUTITYJHDIS-HIFRSBDPSA-N 2 2 381.318 2.374 10 0 GEAELP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644315 212089288 /nfs/dbraw/zinc/08/92/88/212089288.db2.gz ZCFGUCXGIUZOKU-DCZASFAJSA-N 2 2 381.524 2.050 10 0 GEAELP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644315 212089290 /nfs/dbraw/zinc/08/92/90/212089290.db2.gz ZCFGUCXGIUZOKU-DCZASFAJSA-N 2 2 381.524 2.050 10 0 GEAELP CC[NH+]1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)[nH+]cn3)CC2)CC1 ZINC000065274146 222120667 /nfs/dbraw/zinc/12/06/67/222120667.db2.gz AMZWMDBENNSTQB-UHFFFAOYSA-N 2 2 386.544 2.212 10 0 GEAELP CC[NH+]1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)nc[nH+]3)CC2)CC1 ZINC000065274146 222120669 /nfs/dbraw/zinc/12/06/69/222120669.db2.gz AMZWMDBENNSTQB-UHFFFAOYSA-N 2 2 386.544 2.212 10 0 GEAELP CC[C@H]1CN(C(=O)[C@](C)([NH3+])c2ccc(Br)cc2)CC[N@@H+]1CCOC ZINC000261877310 645608088 /nfs/dbraw/zinc/60/80/88/645608088.db2.gz YNVABMWIWBIAQY-FUHWJXTLSA-N 2 2 398.345 2.192 10 0 GEAELP CC[C@H]1CN(C(=O)[C@](C)([NH3+])c2ccc(Br)cc2)CC[N@H+]1CCOC ZINC000261877310 645608091 /nfs/dbraw/zinc/60/80/91/645608091.db2.gz YNVABMWIWBIAQY-FUHWJXTLSA-N 2 2 398.345 2.192 10 0 GEAELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccc(Br)cn1 ZINC000178749317 532212335 /nfs/dbraw/zinc/21/23/35/532212335.db2.gz OBVNCAKAAHTSDT-AWEZNQCLSA-N 2 2 378.274 2.452 10 0 GEAELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CC(=O)Nc1ccc(Br)cn1 ZINC000178749317 532212337 /nfs/dbraw/zinc/21/23/37/532212337.db2.gz OBVNCAKAAHTSDT-AWEZNQCLSA-N 2 2 378.274 2.452 10 0 GEAELP C[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644321 212088489 /nfs/dbraw/zinc/08/84/89/212088489.db2.gz ZCFGUCXGIUZOKU-JXYHXMIBSA-N 2 2 381.524 2.050 10 0 GEAELP C[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1[NH2+]C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000328644321 212088492 /nfs/dbraw/zinc/08/84/92/212088492.db2.gz ZCFGUCXGIUZOKU-JXYHXMIBSA-N 2 2 381.524 2.050 10 0 GEAELP O[C@@H](COc1ccccc1C[NH+]1CCOCC1)C[N@@H+]1CCc2ccccc2C1 ZINC000012592663 221210817 /nfs/dbraw/zinc/21/08/17/221210817.db2.gz FUCWEVLFMDJIKQ-JOCHJYFZSA-N 2 2 382.504 2.317 10 0 GEAELP O[C@@H](COc1ccccc1C[NH+]1CCOCC1)C[N@H+]1CCc2ccccc2C1 ZINC000012592663 221210821 /nfs/dbraw/zinc/21/08/21/221210821.db2.gz FUCWEVLFMDJIKQ-JOCHJYFZSA-N 2 2 382.504 2.317 10 0 GEAELP COc1cc(C[N@H+](C)CCC[NH+](C)C)ccc1OC[C@H](O)C[NH+](C)C(C)C ZINC000014981476 221325451 /nfs/dbraw/zinc/32/54/51/221325451.db2.gz PJMDHAUWJRKZSE-LJQANCHMSA-N 3 2 381.561 2.159 10 0 GEAELP COc1cc(C[N@@H+](C)CCC[NH+](C)C)ccc1OC[C@H](O)C[NH+](C)C(C)C ZINC000014981476 221325454 /nfs/dbraw/zinc/32/54/54/221325454.db2.gz PJMDHAUWJRKZSE-LJQANCHMSA-N 3 2 381.561 2.159 10 0 GEAELP COc1cc(C[NH+](C)CCC[NH+](C)C)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000014981476 221325456 /nfs/dbraw/zinc/32/54/56/221325456.db2.gz PJMDHAUWJRKZSE-LJQANCHMSA-N 3 2 381.561 2.159 10 0 GEAELP COc1cc(C[NH+](C)CCC[NH+](C)C)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000014981476 221325459 /nfs/dbraw/zinc/32/54/59/221325459.db2.gz PJMDHAUWJRKZSE-LJQANCHMSA-N 3 2 381.561 2.159 10 0 GEAELP C[N@H+](CC(=O)N1CCC[C@@H](COc2ccc(F)cc2)C1)C1CC[NH+](C)CC1 ZINC000082114914 222308439 /nfs/dbraw/zinc/30/84/39/222308439.db2.gz CDIWVZBWMKZAKS-QGZVFWFLSA-N 2 2 377.504 2.469 10 0 GEAELP C[N@@H+](CC(=O)N1CCC[C@@H](COc2ccc(F)cc2)C1)C1CC[NH+](C)CC1 ZINC000082114914 222308443 /nfs/dbraw/zinc/30/84/43/222308443.db2.gz CDIWVZBWMKZAKS-QGZVFWFLSA-N 2 2 377.504 2.469 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261604227 645589296 /nfs/dbraw/zinc/58/92/96/645589296.db2.gz CLWLXTJLOYJDJP-UBHSHLNASA-N 2 2 399.276 2.207 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261604227 645589302 /nfs/dbraw/zinc/58/93/02/645589302.db2.gz CLWLXTJLOYJDJP-UBHSHLNASA-N 2 2 399.276 2.207 10 0 GEAELP COc1cccc(C[N@@H+]2CCC[C@@]3(CCN(C(=O)Cn4cc[nH+]c4)C3)C2)c1OC ZINC000011936040 221139295 /nfs/dbraw/zinc/13/92/95/221139295.db2.gz ZKODUHMNHLGUKT-JOCHJYFZSA-N 2 2 398.507 2.415 10 0 GEAELP COc1cccc(C[N@H+]2CCC[C@@]3(CCN(C(=O)Cn4cc[nH+]c4)C3)C2)c1OC ZINC000011936040 221139298 /nfs/dbraw/zinc/13/92/98/221139298.db2.gz ZKODUHMNHLGUKT-JOCHJYFZSA-N 2 2 398.507 2.415 10 0 GEAELP C[N@H+](CCc1ccccn1)[C@@H]1CC[NH+](Cc2ccc(-n3cccn3)cc2)C[C@H]1O ZINC000011937273 221139864 /nfs/dbraw/zinc/13/98/64/221139864.db2.gz IFDHQPGZEBWCFY-DHIUTWEWSA-N 2 2 391.519 2.377 10 0 GEAELP C[N@@H+](CCc1ccccn1)[C@@H]1CC[NH+](Cc2ccc(-n3cccn3)cc2)C[C@H]1O ZINC000011937273 221139866 /nfs/dbraw/zinc/13/98/66/221139866.db2.gz IFDHQPGZEBWCFY-DHIUTWEWSA-N 2 2 391.519 2.377 10 0 GEAELP C[NH+](CCc1ccccn1)[C@@H]1CC[N@H+](Cc2ccc(-n3cccn3)cc2)C[C@H]1O ZINC000011937273 221139868 /nfs/dbraw/zinc/13/98/68/221139868.db2.gz IFDHQPGZEBWCFY-DHIUTWEWSA-N 2 2 391.519 2.377 10 0 GEAELP C[NH+](CCc1ccccn1)[C@@H]1CC[N@@H+](Cc2ccc(-n3cccn3)cc2)C[C@H]1O ZINC000011937273 221139869 /nfs/dbraw/zinc/13/98/69/221139869.db2.gz IFDHQPGZEBWCFY-DHIUTWEWSA-N 2 2 391.519 2.377 10 0 GEAELP C[NH+](C)CC(C)(C)C[NH2+]Cc1ccccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000012715553 221221167 /nfs/dbraw/zinc/22/11/67/221221167.db2.gz HTBSMWCZWUKVAA-IBGZPJMESA-N 3 2 395.613 2.153 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000601325257 653086710 /nfs/dbraw/zinc/08/67/10/653086710.db2.gz BFTKRSQESRWXKK-NWDGAFQWSA-N 2 2 387.265 2.065 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000601325257 653086712 /nfs/dbraw/zinc/08/67/12/653086712.db2.gz BFTKRSQESRWXKK-NWDGAFQWSA-N 2 2 387.265 2.065 10 0 GEAELP O[C@H](COc1ccc(C[NH+]2CCOCC2)cc1)C[N@@H+]1CCc2ccccc2C1 ZINC000015075298 221330787 /nfs/dbraw/zinc/33/07/87/221330787.db2.gz MTCTZZLMLFXYRH-QFIPXVFZSA-N 2 2 382.504 2.317 10 0 GEAELP O[C@H](COc1ccc(C[NH+]2CCOCC2)cc1)C[N@H+]1CCc2ccccc2C1 ZINC000015075298 221330790 /nfs/dbraw/zinc/33/07/90/221330790.db2.gz MTCTZZLMLFXYRH-QFIPXVFZSA-N 2 2 382.504 2.317 10 0 GEAELP COc1cccc(C[N@@H+]2CCc3c(cc(C(=O)NCC[NH+]4CCCC4)n3C)C2)c1 ZINC000065211016 222111666 /nfs/dbraw/zinc/11/16/66/222111666.db2.gz NGWIBXFDWPIXDD-UHFFFAOYSA-N 2 2 396.535 2.418 10 0 GEAELP COc1cccc(C[N@H+]2CCc3c(cc(C(=O)NCC[NH+]4CCCC4)n3C)C2)c1 ZINC000065211016 222111668 /nfs/dbraw/zinc/11/16/68/222111668.db2.gz NGWIBXFDWPIXDD-UHFFFAOYSA-N 2 2 396.535 2.418 10 0 GEAELP CCc1[nH+]c2c(n1C)CN(CC(=O)NC1CC[NH+](Cc3ccccc3)CC1)CC2 ZINC000065293037 222120327 /nfs/dbraw/zinc/12/03/27/222120327.db2.gz AOQQUHHVJUQSBE-UHFFFAOYSA-N 2 2 395.551 2.121 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000261604223 645589451 /nfs/dbraw/zinc/58/94/51/645589451.db2.gz CLWLXTJLOYJDJP-FPMFFAJLSA-N 2 2 399.276 2.207 10 0 GEAELP Cc1cc(I)ccc1NC(=O)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000261604223 645589461 /nfs/dbraw/zinc/58/94/61/645589461.db2.gz CLWLXTJLOYJDJP-FPMFFAJLSA-N 2 2 399.276 2.207 10 0 GEAELP CC[N@@H+]1CCC[C@@H]1CN(Cc1[nH]c[nH+]c1C)CC1CC[NH+](CCOC)CC1 ZINC000022914083 570571114 /nfs/dbraw/zinc/57/11/14/570571114.db2.gz UDYVUASOAGWRKU-HXUWFJFHSA-N 3 2 377.577 2.363 10 0 GEAELP CC[N@H+]1CCC[C@@H]1CN(Cc1[nH]c[nH+]c1C)CC1CC[NH+](CCOC)CC1 ZINC000022914083 570571118 /nfs/dbraw/zinc/57/11/18/570571118.db2.gz UDYVUASOAGWRKU-HXUWFJFHSA-N 3 2 377.577 2.363 10 0 GEAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000135154937 532268197 /nfs/dbraw/zinc/26/81/97/532268197.db2.gz LJQFVJRWEFZGCS-IAGOWNOFSA-N 2 2 396.329 2.033 10 0 GEAELP C[N@H+]1CCO[C@H](CNC(=O)[C@@H](c2ccc(Br)cc2)[NH+]2CCCC2)C1 ZINC000135154937 532268200 /nfs/dbraw/zinc/26/82/00/532268200.db2.gz LJQFVJRWEFZGCS-IAGOWNOFSA-N 2 2 396.329 2.033 10 0 GEAELP CCNc1cc(N2CCC(CCC(=O)N3CC[NH+](C(C)C)CC3)CC2)nc[nH+]1 ZINC000065274042 222121152 /nfs/dbraw/zinc/12/11/52/222121152.db2.gz JDECUNRUWIXVQD-UHFFFAOYSA-N 2 2 388.560 2.458 10 0 GEAELP CCNc1cc(N2CCC(CCC(=O)N3CC[NH+](C(C)C)CC3)CC2)[nH+]cn1 ZINC000065274042 222121157 /nfs/dbraw/zinc/12/11/57/222121157.db2.gz JDECUNRUWIXVQD-UHFFFAOYSA-N 2 2 388.560 2.458 10 0 GEAELP CC[C@@H]1CN(C(=O)[C@@](C)([NH3+])c2ccc(Br)cc2)CC[N@@H+]1CCOC ZINC000261877308 645607943 /nfs/dbraw/zinc/60/79/43/645607943.db2.gz YNVABMWIWBIAQY-AEFFLSMTSA-N 2 2 398.345 2.192 10 0 GEAELP CC[C@@H]1CN(C(=O)[C@@](C)([NH3+])c2ccc(Br)cc2)CC[N@H+]1CCOC ZINC000261877308 645607948 /nfs/dbraw/zinc/60/79/48/645607948.db2.gz YNVABMWIWBIAQY-AEFFLSMTSA-N 2 2 398.345 2.192 10 0 GEAELP